M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> M 0.69 A 0.3 C Shift Assignments>> C :: 172.249(D) CA :: 54.783(D) CB :: 32.700(D) CG :: 30.630(D) CE :: 16.720(D) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HA :: 4.070(D) HB2 :: 2.098(D) HB3 :: 2.098(D) HG2 :: 2.526(D) HG3 :: 2.526(D) HE :: 2.046(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) K2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.68 R 0.23 M 0.06 C Shift Assignments>> C :: 176.083(D) CA :: 56.02(D) CB :: 32.875(D) CG :: 24.64(D) CD :: 29.070(D) CE :: 41.694(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.690 HA :: 4.103(D) HB2 :: 1.495(D) HB3 :: 1.369(D) HG2 :: 1.222(D) HG3 :: 1.222(D) HD2 :: 1.550(D) HD3 :: 1.550(D) HE2 :: 2.874(D) HE3 :: 2.874(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.454(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) Q3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.35 K 0.32 E 0.15 M 0.08 R 0.06 C Shift Assignments>> C :: 174.705(D) CA :: 55.763(D) CB :: 29.189(D) CG :: 33.909(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.034 HA :: 4.193(D) HB2 :: 2.078(D) HB3 :: 1.750(D) HG2 :: 2.212(D) HG3 :: 2.212(D) HE21 :: 7.409 HE22 :: 6.662 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.385(D) NE2 :: 111.767(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) W4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.93 H 0.06 C Shift Assignments>> C :: 175.314(D) CA :: 56.304(D) CB :: 30.031(D) CD1 :: 127.221(D) CE3 :: 120.447(D) CZ2 :: 114.643(D) CZ3 :: 121.894(D) CH2 :: 123.940(D) Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.499 HA :: 4.764(D) HB2 :: 3.380(D) HB3 :: 3.141(D) HD1 :: 7.279(D) HE1 :: 10.686 HE3 :: 7.453(D) HZ2 :: 7.419(D) HZ3 :: 7.080(D) HH2 :: 7.033(D) Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 118.965(D) NE1 :: 130.794(D) Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) S5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.822(D) CA :: 57.659(D) CB :: 64.560(D) Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.318 HA :: 4.412(D) HB2 :: 4.167(D) HB3 :: 3.934(D) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.156(D) Ave N Shift Values>> N :: 116.3(3.95) E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.52 I 0.22 K 0.13 Q 0.05 M 0.04 C Shift Assignments>> C :: 177.898(D) CA :: 58.647(D) CB :: 29.381(D) CG :: 36.250(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.808 HA :: 4.188(D) HB2 :: 2.065(D) HB3 :: 2.065(D) HG2 :: 2.358(D) HG3 :: 2.358(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.252(D) Ave N Shift Values>> N :: 120.68(3.68) N7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 N 0.26 F 0.22 E 0.09 L 0.05 I 0.04 M 0.02 HN Overlap>> F45 C Shift Assignments>> C :: 177.119(D) CA :: 55.562(D) CB :: 38.411(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.446 HA :: 4.498(D) HB2 :: 2.814(D) HB3 :: 2.751(D) HD21 :: 7.677 HD22 :: 7.009 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.705(D) ND2 :: 113.057(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 176.875(D) CA :: 66.242(D) CB :: 31.54(D) CG1 :: 21.589(D) CG2 :: 23.086(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.725 HA :: 3.522(D) HB :: 2.108(D) HG1 :: 0.649(D) HG2 :: 0.961(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.856(D) Ave N Shift Values>> N :: 121.02(4.96) E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.46 E 0.42 K 0.07 Q 0.01 M 0.01 C Shift Assignments>> C :: 178.193(D) CA :: 60.060(D) CB :: 29.202(D) CG :: 36.618(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.267 HA :: 3.639(D) HB2 :: 2.260(D) HB3 :: 2.260(D) HG2 :: 2.296(D) HG3 :: 2.296(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.715(D) Ave N Shift Values>> N :: 120.68(3.68) E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.47 I 0.23 K 0.16 Q 0.08 M 0.03 HN Overlap>> Q29 C Shift Assignments>> C :: 179.299(D) CA :: 59.136(D) CB :: 29.148(D) CG :: 35.911(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.112 HA :: 3.998(D) HB2 :: 2.121(D) HB3 :: 2.121(D) HG2 :: 2.390(D) HG3 :: 2.390(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.601(D) Ave N Shift Values>> N :: 120.68(3.68) K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.65 R 0.3 M 0.02 G 0.01 C Shift Assignments>> C :: 180.140(D) CA :: 59.084(D) CB :: 32.279(D) CG :: 25.476(D) CD :: 29.204(D) CE :: 41.925(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.745 HA :: 4.087(D) HB2 :: 1.940(D) HB3 :: 1.910(D) HG2 :: 1.609(D) HG3 :: 1.490(D) HD2 :: 1.550(D) HD3 :: 1.550(D) HE2 :: 2.945(D) HE3 :: 2.945(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.484(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.96 R 0.02 HN Overlap>> L27 C Shift Assignments>> C :: 178.395(D) CA :: 57.927(D) CB :: 41.211(D) CG :: 26.40(D) CD1 :: 23.407(D) CD2 :: 24.445(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.266 HA :: 4.003(D) HB2 :: 1.405(D) HB3 :: 1.007(D) HG :: 1.270(D) HD1 :: 0.253(D) HD2 :: -0.041(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.629(D) Ave N Shift Values>> N :: 121.98(4.07) K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.53 R 0.43 M 0.01 G 0.01 C Shift Assignments>> C :: 179.394(D) CA :: 60.306(D) CB :: 32.396(D) CG :: 26.249(D) CD :: 29.839(D) CE :: 41.9(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.287 HA :: 3.877(D) HB2 :: 1.963(D) HB3 :: 1.847(D) HG2 :: 1.726(D) HG3 :: 1.342(D) HD2 :: 1.740(D) HD3 :: 1.740(D) HE2 :: 2.892(D) HE3 :: 2.892(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.621(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.47 I 0.2 K 0.17 Q 0.09 M 0.04 HN Overlap>> E49 C Shift Assignments>> C :: 177.980(D) CA :: 58.877(D) CB :: 29.272(D) CG :: 35.859(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.026 HA :: 4.028(D) HB2 :: 2.110(D) HB3 :: 2.110(D) HG2 :: 2.337(D) HG3 :: 2.337(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.195(D) Ave N Shift Values>> N :: 120.68(3.68) F15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.99 C Shift Assignments>> C :: 178.967(D) CA :: 61.871(D) CB :: 39.536(D) CD1 :: 131.295(D) CD2 :: 131.295(D) CE1 :: 130.486(D) CE2 :: 130.486(D) CZ :: 128.847(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.992 HA :: 4.116(D) HB2 :: 3.108(D) HB3 :: 3.076(D) HD1 :: 6.634(D) HD2 :: 6.644(D) HE1 :: 6.681(D) HE2 :: 6.681(D) HZ :: 6.632(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.395(D) Ave N Shift Values>> N :: 120.69(4.18) V16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.758(D) CA :: 65.861(D) CB :: 31.660(D) CG1 :: 21.523(D) CG2 :: 22.830(D) Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.217 HA :: 3.576(D) HB :: 2.134(D) HG1 :: 0.925(D) HG2 :: 1.057(D) Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.358(D) Ave N Shift Values>> N :: 121.02(4.96) K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.64 R 0.29 M 0.04 G 0.01 C Shift Assignments>> C :: 178.125(D) CA :: 58.726(D) CB :: 32.484(D) CG :: 25.157(D) CD :: 29.513(D) CE :: 41.95(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.727 HA :: 3.995(D) HB2 :: 1.894(D) HB3 :: 1.894(D) HG2 :: 1.570(D) HG3 :: 1.434(D) HD2 :: 1.670(D) HD3 :: 1.670(D) HE2 :: 2.940(D) HE3 :: 2.940(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.329(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) R18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.67 K 0.23 G 0.08 L 0.01 C Shift Assignments>> C :: 175.673(D) CA :: 56.010(D) CB :: 30.610(D) CG :: 27.467(D) CD :: 43.193(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.437 HA :: 4.123(D) HB2 :: 1.619(D) HB3 :: 1.522(D) HG2 :: 1.616(D) HG3 :: 1.519(D) HD2 :: 3.054(D) HD3 :: 3.054(D) HE :: 7.461 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 114.952(D) NE :: 84.988(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) H19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.58 W 0.41 C Shift Assignments>> C :: 173.395(D) CA :: 54.907(D) CB :: 28.36(D) CD2 :: 119.809(D) CE1 :: 135.262(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.558 HA :: 4.574(D) HB2 :: 2.970(D) HB3 :: 2.541(D) HD2 :: 6.872(D) HE1 :: 8.169(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.364(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) Q20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.29 E 0.22 M 0.06 R 0.04 I 0.02 HN Overlap>> E39 C Shift Assignments>> C :: 176.511(D) CA :: 57.663(D) CB :: 29.202(D) CG :: 34.219(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.357 HA :: 4.190(D) HB2 :: 2.075(D) HB3 :: 1.971(D) HG2 :: 2.360(D) HG3 :: 2.360(D) HE21 :: 7.559 HE22 :: 6.849 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.849(D) NE2 :: 112.964(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) R21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.67 K 0.14 G 0.1 L 0.07 C Shift Assignments>> C :: 175.494(D) CA :: 55.265(D) CB :: 29.700(D) CG :: 27.12(D) CD :: 43.249(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.440 HA :: 4.421(D) HB2 :: 1.894(D) HB3 :: 1.732(D) HG2 :: 1.560(D) HG3 :: 1.530(D) HD2 :: 3.178(D) HD3 :: 3.178(D) HE :: 7.236 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.830(D) NE :: 84.645(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.243(D) CA :: 60.355(D) CB :: 39.777(D) CG1 :: 27.9(D) CG2 :: 17.640(D) CD1 :: 14.874(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.933 HA :: 4.391(D) HB :: 1.881(D) HG2 :: 0.849(D) HG12 :: 1.523(D) HG13 :: 1.232(D) HD1 :: 0.696(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.192(D) Ave N Shift Values>> N :: 121.6(4.72) T23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.346(D) CA :: 60.160(D) CB :: 71.388(D) CG2 :: 21.655(D) Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.315 HA :: 4.615(D) HB :: 4.715(D) HG2 :: 1.325(D) Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.544(D) Ave N Shift Values>> N :: 115.7(5.05) Q24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.32 E 0.13 R 0.11 I 0.07 M 0.02 C Shift Assignments>> C :: 178.403(D) CA :: 59.366(D) CB :: 27.928(D) CG :: 33.887(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.026 HA :: 3.838(D) HB2 :: 1.977(D) HB3 :: 1.977(D) HG2 :: 2.233(D) HG3 :: 2.233(D) HE21 :: 7.414 HE22 :: 6.816 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.425(D) NE2 :: 112.231(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.42 I 0.42 K 0.09 Q 0.03 M 0.01 C Shift Assignments>> C :: 179.068(D) CA :: 59.886(D) CB :: 28.885(D) CG :: 36.372(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.779 HA :: 4.071(D) HB2 :: 2.060(D) HB3 :: 1.929(D) HG2 :: 2.365(D) HG3 :: 2.268(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.131(D) Ave N Shift Values>> N :: 120.68(3.68) E26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.54 I 0.32 K 0.06 M 0.04 Q 0.01 C Shift Assignments>> C :: 179.745(D) CA :: 59.105(D) CB :: 29.905(D) CG :: 36.873(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.757 HA :: 4.011(D) HB2 :: 2.318(D) HB3 :: 1.927(D) HG2 :: 2.326(D) HG3 :: 2.326(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.177(D) Ave N Shift Values>> N :: 120.68(3.68) L27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.85 R 0.12 HN Overlap>> L12 C Shift Assignments>> C :: 177.931(D) CA :: 58.020(D) CB :: 41.538(D) CG :: 27.464(D) CD1 :: 25.242(D) CD2 :: 24.365(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.218 HA :: 4.016(D) HB2 :: 1.864(D) HB3 :: 1.648(D) HG :: 1.600(D) HD1 :: 0.798(D) HD2 :: 0.870(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.600(D) Ave N Shift Values>> N :: 121.98(4.07) H28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.54 H 0.45 C Shift Assignments>> C :: 176.898(D) CA :: 59.44(D) CB :: 28.263(D) CD2 :: 119.747(D) CE1 :: 136.269(D) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.702 HA :: 4.078(D) HB2 :: 3.373(D) HB3 :: 3.373(D) HD2 :: 7.171(D) HE1 :: 8.502(D) Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.889(D) Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) Q29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.32 E 0.17 R 0.08 I 0.05 M 0.02 HN Overlap>> E10 C Shift Assignments>> C :: 178.391(D) CA :: 58.731(D) CB :: 28.341(D) CG :: 34.082(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.144 HA :: 4.015(D) HB2 :: 2.177(D) HB3 :: 2.096(D) HG2 :: 2.546(D) HG3 :: 2.364(D) HE21 :: 7.599 HE22 :: 6.846 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.611(D) NE2 :: 111.984(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) Y30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 176.952(D) CA :: 61.096(D) CB :: 38.272(D) CD1 :: 132.028(D) CD2 :: 132.028(D) CE1 :: 117.657(D) CE2 :: 117.657(D) Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.936 HA :: 4.007(D) HB2 :: 2.740(D) HB3 :: 2.439(D) HD1 :: 6.447(D) HD2 :: 6.447(D) HE1 :: 6.356(D) HE2 :: 6.356(D) Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.981(D) Ave N Shift Values>> N :: 120.79(4.69) A31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.56 A 0.38 I 0.03 HN Overlap>> N37 C Shift Assignments>> C :: 179.382(D) CA :: 55.087(D) CB :: 18.091(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.291 HA :: 3.528(D) HB :: 1.282(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.500(D) Ave N Shift Values>> N :: 123.23(3.7) Q32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.32 K 0.31 E 0.2 R 0.07 I 0.05 M 0.02 C Shift Assignments>> C :: 180.078(D) CA :: 58.744(D) CB :: 28.502(D) CG :: 34.183(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.001 HA :: 4.030(D) HB2 :: 2.004(D) HB3 :: 2.004(D) HG2 :: 2.340(D) HG3 :: 2.201(D) HE21 :: 7.486 HE22 :: 6.789 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 116.487(D) NE2 :: 111.803(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) R33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.71 G 0.17 K 0.07 L 0.02 C Shift Assignments>> C :: 178.198(D) CA :: 58.733(D) CB :: 29.583(D) CG :: 27.596(D) CD :: 43.596(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.822 HA :: 3.986(D) HB2 :: 1.824(D) HB3 :: 1.824(D) HG2 :: 1.740(D) HG3 :: 1.576(D) HD2 :: 3.111(D) HD3 :: 3.111(D) HE :: 7.234 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.286(D) NE :: 84.347(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.77 A 0.12 R 0.07 G 0.01 C Shift Assignments>> C :: 177.110(D) CA :: 54.828(D) CB :: 42.087(D) CG :: 26.390(D) CD1 :: 25.977(D) CD2 :: 22.278(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.402 HA :: 4.084(D) HB2 :: 1.489(D) HB3 :: 1.387(D) HG :: 1.214(D) HD1 :: 0.401(D) HD2 :: 0.553(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.225(D) Ave N Shift Values>> N :: 121.98(4.07) G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.09 R 0.03 C Shift Assignments>> C :: 174.465(D) CA :: 45.422(D) Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.688 HA2 :: 4.074(D) HA3 :: 3.715(D) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.041(D) Ave N Shift Values>> N :: 109.91(4.29) L36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.65 R 0.21 G 0.1 A 0.02 C Shift Assignments>> C :: 176.067(D) CA :: 54.436(D) CB :: 43.277(D) CG :: 27.914(D) CD1 :: 25.356(D) CD2 :: 23.538(D) Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.362 HA :: 4.424(D) HB2 :: 1.427(D) HB3 :: 1.261(D) HG :: 1.47(D) HD1 :: 0.521(D) HD2 :: 0.619(D) Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.082(D) Ave N Shift Values>> N :: 121.98(4.07) N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.8 Y 0.07 F 0.06 L 0.03 E 0.01 HN Overlap>> A31 C Shift Assignments>> C :: 175.291(D) CA :: 51.952(D) CB :: 38.619(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.323 HA :: 4.647(D) HB2 :: 3.192(D) HB3 :: 2.926(D) HD21 :: 7.695 HD22 :: 6.964 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.435(D) ND2 :: 112.374(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) E38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.47 I 0.35 K 0.09 Q 0.03 M 0.02 C Shift Assignments>> C :: 178.574(D) CA :: 59.918(D) CB :: 29.425(D) CG :: 36.238(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.741 HA :: 3.834(D) HB2 :: 2.056(D) HB3 :: 2.056(D) HG2 :: 2.362(D) HG3 :: 2.362(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.477(D) Ave N Shift Values>> N :: 120.68(3.68) E39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 I 0.32 K 0.13 Q 0.05 M 0.01 HN Overlap>> Q20 C Shift Assignments>> C :: 178.419(D) CA :: 59.2(D) CB :: 28.744(D) CG :: 36.222(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.423 HA :: 4.116(D) HB2 :: 2.086(D) HB3 :: 1.992(D) HG2 :: 2.318(D) HG3 :: 2.318(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.763(D) Ave N Shift Values>> N :: 120.68(3.68) A40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.48 A 0.47 I 0.02 C Shift Assignments>> C :: 180.221(D) CA :: 54.770(D) CB :: 18.774(D) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.066 HA :: 4.241(D) HB :: 1.569(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.659(D) Ave N Shift Values>> N :: 123.23(3.7) I41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.050(D) CA :: 65.497(D) CB :: 37.550(D) CG1 :: 29.473(D) CG2 :: 17.960(D) CD1 :: 13.496(D) Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.082 HA :: 3.475(D) HB :: 1.816(D) HG2 :: 0.628(D) HG12 :: 1.830(D) HG13 :: 1.716(D) HD1 :: 0.519(D) Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.192(D) Ave N Shift Values>> N :: 121.6(4.72) R42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.74 G 0.14 K 0.08 L 0.01 C Shift Assignments>> C :: 179.248(D) CA :: 59.933(D) CB :: 29.670(D) CG :: 27.437(D) CD :: 43.290(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.066 HA :: 4.019(D) HB2 :: 1.981(D) HB3 :: 1.981(D) HG2 :: 1.795(D) HG3 :: 1.608(D) HD2 :: 3.242(D) HD3 :: 3.242(D) HE :: 7.685 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.922(D) NE :: 83.973(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) Q43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.33 K 0.33 E 0.15 R 0.1 I 0.05 M 0.02 C Shift Assignments>> C :: 178.204(D) CA :: 58.959(D) CB :: 28.201(D) CG :: 33.893(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.099 HA :: 4.066(D) HB2 :: 2.272(D) HB3 :: 2.230(D) HG2 :: 2.553(D) HG3 :: 2.403(D) HE21 :: 7.695 HE22 :: 6.777 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.073(D) NE2 :: 112.032(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) F44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.99 C Shift Assignments>> C :: 177.659(D) CA :: 61.548(D) CB :: 38.444(D) CD1 :: 131.791(D) CD2 :: 131.791(D) CE1 :: 130.731(D) CE2 :: 130.731(D) CZ :: 129.925(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.364 HA :: 4.094(D) HB2 :: 2.982(D) HB3 :: 2.843(D) HD1 :: 6.566(D) HD2 :: 6.566(D) HE1 :: 6.827(D) HE2 :: 6.827(D) HZ :: 6.791(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.120(D) Ave N Shift Values>> N :: 120.69(4.18) F45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.99 HN Overlap>> N7 C Shift Assignments>> C :: 177.906(D) CA :: 61.004(D) CB :: 38.289(D) CD1 :: 131.528(D) CD2 :: 131.528(D) CE1 :: 130.916(D) CE2 :: 130.916(D) CZ :: 129.222(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.491 HA :: 4.195(D) HB2 :: 3.287(D) HB3 :: 3.227(D) HD1 :: 7.363(D) HD2 :: 7.363(D) HE1 :: 7.175(D) HE2 :: 7.175(D) HZ :: 7.089(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 117.646(D) Ave N Shift Values>> N :: 120.69(4.18) E46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 I 0.21 K 0.17 Q 0.1 M 0.03 C Shift Assignments>> C :: 178.498(D) CA :: 59.056(D) CB :: 29.100(D) CG :: 35.795(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.172 HA :: 4.080(D) HB2 :: 2.203(D) HB3 :: 2.131(D) HG2 :: 2.537(D) HG3 :: 2.355(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.461(D) Ave N Shift Values>> N :: 120.68(3.68) E47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.38 K 0.23 Q 0.22 M 0.07 I 0.07 R 0.01 C Shift Assignments>> C :: 177.943(D) CA :: 57.888(D) CB :: 29.440(D) CG :: 35.190(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.805 HA :: 4.059(D) HB2 :: 1.984(D) HB3 :: 1.877(D) HG2 :: 2.343(D) HG3 :: 2.080(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.056(D) Ave N Shift Values>> N :: 120.68(3.68) F48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.99 C Shift Assignments>> C :: 176.816(D) CA :: 59.313(D) CB :: 39.557(D) CD1 :: 131.690(D) CD2 :: 131.690(D) CE1 :: 131.159(D) CE2 :: 131.159(D) CZ :: 129.599(D) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.036 HA :: 4.251(D) HB2 :: 2.900(D) HB3 :: 2.591(D) HD1 :: 7.026(D) HD2 :: 7.026(D) HE1 :: 7.209(D) HE2 :: 7.209(D) HZ :: 7.213(D) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.645(D) Ave N Shift Values>> N :: 120.69(4.18) E49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.5 K 0.19 Q 0.12 M 0.1 I 0.06 HN Overlap>> E14 C Shift Assignments>> C :: 176.626(D) CA :: 56.646(D) CB :: 29.668(D) CG :: 35.922(D) Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.018 HA :: 4.083(D) HB2 :: 2.023(D) HB3 :: 1.937(D) HG2 :: 2.225(D) HG3 :: 2.225(D) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.113(D) Ave N Shift Values>> N :: 120.68(3.68) Q50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.36 K 0.33 E 0.14 R 0.07 M 0.07 C Shift Assignments>> C :: 175.967(D) CA :: 55.74(D) CB :: 28.961(D) CG :: 33.885(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.836 HA :: 4.21(D) HB2 :: 2.107(D) HB3 :: 1.985(D) HG2 :: 2.390(D) HG3 :: 2.350(D) HE21 :: 7.548 HE22 :: 6.844 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.828(D) NE2 :: 112.590(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) R51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.7 K 0.15 G 0.11 L 0.02 C Shift Assignments>> C :: 175.314(D) CA :: 56.040(D) CB :: 30.398(D) CG :: 27.096(D) CD :: 43.332(D) Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.971 HA :: 4.276(D) HB2 :: 1.826(D) HB3 :: 1.724(D) HG2 :: 1.594(D) HG3 :: 1.594(D) HD2 :: 3.104(D) HD3 :: 3.104(D) HE :: 7.232 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.744(D) NE :: 84.878(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) K52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.7 R 0.24 M 0.04 G 0.01 C Shift Assignments>> C :: 181.320(D) CA :: 57.507(D) CB :: 33.516(D) CG :: 24.734(D) CD :: 29.110(D) CE :: 41.9(D) Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.888 HA :: 4.096(D) HB2 :: 1.770(D) HB3 :: 1.665(D) HG2 :: 1.352(D) HG3 :: 1.352(D) HD2 :: 1.620(D) HD3 :: 1.620(D) HE2 :: 2.929(D) HE3 :: 2.929(D) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 127.865(D) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 52 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 52 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 52 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 256 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 75 #Duplicate: 295 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 66 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: M1 C = 172.249(D), Expected = 176.30, Std = 2.1300, ChiSquare = 5.7187e-02 M1 CA = 54.783(D), Expected = 56.16, Std = 2.3400, ChiSquare = 5.5622e-01 M1 CB = 32.700(D), Expected = 32.90, Std = 2.2300, ChiSquare = 9.2854e-01 M1 CG = 30.630(D), Expected = 32.07, Std = 1.4500, ChiSquare = 3.2066e-01 M1 CE = 16.720(D), Expected = 17.21, Std = 3.4200, ChiSquare = 8.8607e-01 M1 HA = 4.070(D), Expected = 4.39, Std = 0.4600, ChiSquare = 4.8665e-01 M1 HB2 = 2.098(D), Expected = 2.03, Std = 0.3800, ChiSquare = 8.5798e-01 M1 HB3 = 2.098(D), Expected = 2.01, Std = 0.3600, ChiSquare = 8.0689e-01 M1 HG2 = 2.526(D), Expected = 2.44, Std = 0.3600, ChiSquare = 8.1119e-01 M1 HG3 = 2.526(D), Expected = 2.41, Std = 0.4000, ChiSquare = 7.7182e-01 M1 HE = 2.046(D), Expected = 1.86, Std = 0.4700, ChiSquare = 6.9229e-01 K2 C = 176.083(D), Expected = 176.46, Std = 2.0500, ChiSquare = 8.5409e-01 K2 CA = 56.02(D), Expected = 56.84, Std = 2.2500, ChiSquare = 7.1553e-01 K2 CB = 32.875(D), Expected = 32.83, Std = 1.8800, ChiSquare = 9.8090e-01 K2 CG = 24.64(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.3671e-01 K2 CD = 29.070(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.3473e-01 K2 CE = 41.694(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.3007e-01 K2 HA = 4.103(D), Expected = 4.28, Std = 0.4500, ChiSquare = 6.9407e-01 K2 HB2 = 1.495(D), Expected = 1.79, Std = 0.2500, ChiSquare = 2.3800e-01 K2 HB3 = 1.369(D), Expected = 1.78, Std = 0.2600, ChiSquare = 1.1393e-01 K2 HG2 = 1.222(D), Expected = 1.38, Std = 0.2700, ChiSquare = 5.5842e-01 K2 HG3 = 1.222(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.0981e-01 K2 HD2 = 1.550(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.1033e-01 K2 HD3 = 1.550(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.1033e-01 K2 HE2 = 2.874(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.7948e-01 K2 HE3 = 2.874(D), Expected = 2.93, Std = 0.2000, ChiSquare = 7.7948e-01 K2 N = 124.454(D), Expected = 121.16, Std = 4.1100, ChiSquare = 4.2287e-01 Q3 C = 174.705(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.8996e-01 Q3 CA = 55.763(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.9556e-01 Q3 CB = 29.189(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.6397e-01 Q3 CG = 33.909(D), Expected = 33.72, Std = 1.1000, ChiSquare = 8.6358e-01 Q3 HA = 4.193(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.4326e-01 Q3 HB2 = 2.078(D), Expected = 2.05, Std = 0.2800, ChiSquare = 9.2034e-01 Q3 HB3 = 1.750(D), Expected = 2.04, Std = 0.2900, ChiSquare = 3.1731e-01 Q3 HG2 = 2.212(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.0958e-01 Q3 HG3 = 2.212(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.0958e-01 Q3 N = 121.385(D), Expected = 119.92, Std = 4.0100, ChiSquare = 7.1486e-01 Q3 NE2 = 111.767(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.8441e-01 W4 C = 175.314(D), Expected = 176.10, Std = 1.8900, ChiSquare = 6.7750e-01 W4 CA = 56.304(D), Expected = 57.71, Std = 2.6500, ChiSquare = 5.9572e-01 W4 CB = 30.031(D), Expected = 30.16, Std = 2.1900, ChiSquare = 9.5303e-01 W4 CD1 = 127.221(D), Expected = 126.16, Std = 1.7600, ChiSquare = 5.4661e-01 W4 CE3 = 120.447(D), Expected = 120.38, Std = 1.5000, ChiSquare = 9.6437e-01 W4 CZ2 = 114.643(D), Expected = 114.19, Std = 1.0900, ChiSquare = 6.7771e-01 W4 CZ3 = 121.894(D), Expected = 121.57, Std = 1.7600, ChiSquare = 8.5394e-01 W4 CH2 = 123.940(D), Expected = 123.75, Std = 1.3400, ChiSquare = 8.8725e-01 W4 HA = 4.764(D), Expected = 4.74, Std = 0.5500, ChiSquare = 9.6519e-01 W4 HB2 = 3.380(D), Expected = 3.22, Std = 0.3600, ChiSquare = 6.5672e-01 W4 HB3 = 3.141(D), Expected = 3.18, Std = 0.3600, ChiSquare = 9.1373e-01 W4 HD1 = 7.279(D), Expected = 7.16, Std = 0.3400, ChiSquare = 7.2634e-01 W4 HE3 = 7.453(D), Expected = 7.17, Std = 1.0300, ChiSquare = 7.8350e-01 W4 HZ2 = 7.419(D), Expected = 7.14, Std = 0.8900, ChiSquare = 7.5391e-01 W4 HZ3 = 7.080(D), Expected = 6.68, Std = 1.0200, ChiSquare = 6.9494e-01 W4 HH2 = 7.033(D), Expected = 6.82, Std = 0.9400, ChiSquare = 8.2074e-01 W4 N = 118.965(D), Expected = 121.87, Std = 4.5800, ChiSquare = 5.2590e-01 W4 NE1 = 130.794(D), Expected = 129.48, Std = 2.5600, ChiSquare = 6.0775e-01 S5 C = 174.822(D), Expected = 174.53, Std = 1.7300, ChiSquare = 8.6597e-01 S5 CA = 57.659(D), Expected = 58.57, Std = 2.1200, ChiSquare = 6.6740e-01 S5 CB = 64.560(D), Expected = 63.80, Std = 1.5700, ChiSquare = 6.2833e-01 S5 HA = 4.412(D), Expected = 4.51, Std = 0.4300, ChiSquare = 8.1972e-01 S5 HB2 = 4.167(D), Expected = 3.88, Std = 0.2900, ChiSquare = 3.2234e-01 S5 HB3 = 3.934(D), Expected = 3.87, Std = 0.3100, ChiSquare = 8.3644e-01 S5 N = 116.156(D), Expected = 116.30, Std = 3.9500, ChiSquare = 9.7092e-01 E6 C = 177.898(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.4640e-01 E6 CA = 58.647(D), Expected = 57.42, Std = 2.1900, ChiSquare = 5.7529e-01 E6 CB = 29.381(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.0806e-01 E6 CG = 36.250(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.7372e-01 E6 HA = 4.188(D), Expected = 4.26, Std = 0.4300, ChiSquare = 8.6702e-01 E6 HB2 = 2.065(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.0953e-01 E6 HB3 = 2.065(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.1344e-01 E6 HG2 = 2.358(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.1920e-01 E6 HG3 = 2.358(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.1920e-01 E6 N = 122.252(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.6925e-01 N7 C = 177.119(D), Expected = 175.16, Std = 1.7600, ChiSquare = 2.6568e-01 N7 CA = 55.562(D), Expected = 53.43, Std = 1.9400, ChiSquare = 2.7178e-01 N7 CB = 38.411(D), Expected = 38.66, Std = 1.7800, ChiSquare = 8.8875e-01 N7 HA = 4.498(D), Expected = 4.70, Std = 0.3900, ChiSquare = 6.0449e-01 N7 HB2 = 2.814(D), Expected = 2.80, Std = 0.3400, ChiSquare = 9.6716e-01 N7 HB3 = 2.751(D), Expected = 2.78, Std = 0.3400, ChiSquare = 9.3203e-01 N7 N = 117.705(D), Expected = 119.13, Std = 4.4200, ChiSquare = 7.4715e-01 N7 ND2 = 113.057(D), Expected = 112.83, Std = 2.6000, ChiSquare = 9.3043e-01 V8 C = 176.875(D), Expected = 175.69, Std = 2.0300, ChiSquare = 5.5939e-01 V8 CA = 66.242(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.1590e-01 V8 CB = 31.54(D), Expected = 32.66, Std = 1.9100, ChiSquare = 5.5762e-01 V8 CG1 = 21.589(D), Expected = 21.38, Std = 1.5300, ChiSquare = 8.9135e-01 V8 CG2 = 23.086(D), Expected = 21.31, Std = 1.7600, ChiSquare = 3.1293e-01 V8 HA = 3.522(D), Expected = 4.16, Std = 0.5700, ChiSquare = 2.6301e-01 V8 HB = 2.108(D), Expected = 1.99, Std = 0.3300, ChiSquare = 7.2066e-01 V8 HG1 = 0.649(D), Expected = 0.84, Std = 0.2700, ChiSquare = 4.7931e-01 V8 HG2 = 0.961(D), Expected = 0.83, Std = 0.2900, ChiSquare = 6.5147e-01 V8 N = 120.856(D), Expected = 121.02, Std = 4.9600, ChiSquare = 9.7362e-01 E9 C = 178.193(D), Expected = 176.93, Std = 2.1100, ChiSquare = 5.4945e-01 E9 CA = 60.060(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.2802e-01 E9 CB = 29.202(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.3711e-01 E9 CG = 36.618(D), Expected = 36.01, Std = 1.5100, ChiSquare = 6.8721e-01 E9 HA = 3.639(D), Expected = 4.26, Std = 0.4300, ChiSquare = 1.4869e-01 E9 HB2 = 2.260(D), Expected = 2.04, Std = 0.2200, ChiSquare = 3.1731e-01 E9 HB3 = 2.260(D), Expected = 2.04, Std = 0.2300, ChiSquare = 3.3881e-01 E9 HG2 = 2.296(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.4685e-01 E9 HG3 = 2.296(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.4685e-01 E9 N = 120.715(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.9241e-01 E10 C = 179.299(D), Expected = 176.93, Std = 2.1100, ChiSquare = 2.6154e-01 E10 CA = 59.136(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.3330e-01 E10 CB = 29.148(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.1631e-01 E10 CG = 35.911(D), Expected = 36.01, Std = 1.5100, ChiSquare = 9.4773e-01 E10 HA = 3.998(D), Expected = 4.26, Std = 0.4300, ChiSquare = 5.4232e-01 E10 HB2 = 2.121(D), Expected = 2.04, Std = 0.2200, ChiSquare = 7.1274e-01 E10 HB3 = 2.121(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.2471e-01 E10 HG2 = 2.390(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.0324e-01 E10 HG3 = 2.390(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.0324e-01 E10 N = 117.601(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.0277e-01 K11 C = 180.140(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.2634e-02 K11 CA = 59.084(D), Expected = 56.84, Std = 2.2500, ChiSquare = 3.1860e-01 K11 CB = 32.279(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.6946e-01 K11 CG = 25.476(D), Expected = 24.91, Std = 1.3100, ChiSquare = 6.6570e-01 K11 CD = 29.204(D), Expected = 28.78, Std = 1.3900, ChiSquare = 7.6034e-01 K11 CE = 41.925(D), Expected = 41.78, Std = 0.9800, ChiSquare = 8.8238e-01 K11 HA = 4.087(D), Expected = 4.28, Std = 0.4500, ChiSquare = 6.6800e-01 K11 HB2 = 1.940(D), Expected = 1.79, Std = 0.2500, ChiSquare = 5.4851e-01 K11 HB3 = 1.910(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.1707e-01 K11 HG2 = 1.609(D), Expected = 1.38, Std = 0.2700, ChiSquare = 3.9636e-01 K11 HG3 = 1.490(D), Expected = 1.37, Std = 0.2900, ChiSquare = 6.7903e-01 K11 HD2 = 1.550(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.1033e-01 K11 HD3 = 1.550(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.1033e-01 K11 HE2 = 2.945(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.4021e-01 K11 HE3 = 2.945(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.4021e-01 K11 N = 119.484(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.8343e-01 L12 C = 178.395(D), Expected = 176.97, Std = 2.0900, ChiSquare = 4.9535e-01 L12 CA = 57.927(D), Expected = 55.65, Std = 2.2100, ChiSquare = 3.0286e-01 L12 CB = 41.211(D), Expected = 42.37, Std = 1.8600, ChiSquare = 5.3321e-01 L12 CG = 26.40(D), Expected = 26.77, Std = 1.2500, ChiSquare = 7.6723e-01 L12 CD1 = 23.407(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.3912e-01 L12 CD2 = 24.445(D), Expected = 24.10, Std = 1.7800, ChiSquare = 8.4632e-01 L12 HA = 4.003(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.0001e-01 L12 HB2 = 1.405(D), Expected = 1.63, Std = 0.3400, ChiSquare = 5.0812e-01 L12 HB3 = 1.007(D), Expected = 1.57, Std = 0.3600, ChiSquare = 1.1784e-01 L12 HG = 1.270(D), Expected = 1.54, Std = 0.3300, ChiSquare = 4.1325e-01 L12 HD1 = 0.253(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.5516e-02 L12 HD2 = -0.041(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.2269e-03 L12 N = 121.629(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.3128e-01 K13 C = 179.394(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.5237e-01 K13 CA = 60.306(D), Expected = 56.84, Std = 2.2500, ChiSquare = 1.2345e-01 K13 CB = 32.396(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.1743e-01 K13 CG = 26.249(D), Expected = 24.91, Std = 1.3100, ChiSquare = 3.0672e-01 K13 CD = 29.839(D), Expected = 28.78, Std = 1.3900, ChiSquare = 4.4614e-01 K13 CE = 41.9(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.0254e-01 K13 HA = 3.877(D), Expected = 4.28, Std = 0.4500, ChiSquare = 3.7049e-01 K13 HB2 = 1.963(D), Expected = 1.79, Std = 0.2500, ChiSquare = 4.8894e-01 K13 HB3 = 1.847(D), Expected = 1.78, Std = 0.2600, ChiSquare = 7.9664e-01 K13 HG2 = 1.726(D), Expected = 1.38, Std = 0.2700, ChiSquare = 2.0002e-01 K13 HG3 = 1.342(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.2308e-01 K13 HD2 = 1.740(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.0306e-01 K13 HD3 = 1.740(D), Expected = 1.61, Std = 0.2500, ChiSquare = 6.0306e-01 K13 HE2 = 2.892(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.4931e-01 K13 HE3 = 2.892(D), Expected = 2.93, Std = 0.2000, ChiSquare = 8.4931e-01 K13 N = 118.621(D), Expected = 121.16, Std = 4.1100, ChiSquare = 5.3673e-01 E14 C = 177.980(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.1874e-01 E14 CA = 58.877(D), Expected = 57.42, Std = 2.1900, ChiSquare = 5.0586e-01 E14 CB = 29.272(D), Expected = 30.07, Std = 1.8400, ChiSquare = 6.6451e-01 E14 CG = 35.859(D), Expected = 36.01, Std = 1.5100, ChiSquare = 9.2034e-01 E14 HA = 4.028(D), Expected = 4.26, Std = 0.4300, ChiSquare = 5.8952e-01 E14 HB2 = 2.110(D), Expected = 2.04, Std = 0.2200, ChiSquare = 7.5035e-01 E14 HB3 = 2.110(D), Expected = 2.04, Std = 0.2300, ChiSquare = 7.6086e-01 E14 HG2 = 2.337(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.9770e-01 E14 HG3 = 2.337(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.9770e-01 E14 N = 119.195(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.8656e-01 F15 C = 178.967(D), Expected = 175.49, Std = 2.1300, ChiSquare = 1.0260e-01 F15 CA = 61.871(D), Expected = 58.25, Std = 2.7300, ChiSquare = 1.8472e-01 F15 CB = 39.536(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.3918e-01 F15 CD1 = 131.295(D), Expected = 131.38, Std = 1.3800, ChiSquare = 9.5089e-01 F15 CD2 = 131.295(D), Expected = 131.33, Std = 1.4800, ChiSquare = 9.8113e-01 F15 CE1 = 130.486(D), Expected = 130.48, Std = 1.2900, ChiSquare = 9.9629e-01 F15 CE2 = 130.486(D), Expected = 130.60, Std = 0.9700, ChiSquare = 9.0644e-01 F15 CZ = 128.847(D), Expected = 129.11, Std = 1.6800, ChiSquare = 8.7560e-01 F15 HA = 4.116(D), Expected = 4.62, Std = 0.5800, ChiSquare = 3.8487e-01 F15 HB2 = 3.108(D), Expected = 2.99, Std = 0.3700, ChiSquare = 7.4979e-01 F15 HB3 = 3.076(D), Expected = 2.97, Std = 0.3800, ChiSquare = 7.8029e-01 F15 HD1 = 6.634(D), Expected = 6.91, Std = 0.8200, ChiSquare = 7.3643e-01 F15 HD2 = 6.644(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.7484e-01 F15 HE1 = 6.681(D), Expected = 6.95, Std = 0.8200, ChiSquare = 7.4287e-01 F15 HE2 = 6.681(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.6329e-01 F15 HZ = 6.632(D), Expected = 6.92, Std = 0.8000, ChiSquare = 7.1885e-01 F15 N = 120.395(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.4374e-01 V16 C = 177.758(D), Expected = 175.69, Std = 2.0300, ChiSquare = 3.0834e-01 V16 CA = 65.861(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.6606e-01 V16 CB = 31.660(D), Expected = 32.66, Std = 1.9100, ChiSquare = 6.0058e-01 V16 CG1 = 21.523(D), Expected = 21.38, Std = 1.5300, ChiSquare = 9.2554e-01 V16 CG2 = 22.830(D), Expected = 21.31, Std = 1.7600, ChiSquare = 3.8779e-01 V16 HA = 3.576(D), Expected = 4.16, Std = 0.5700, ChiSquare = 3.0557e-01 V16 HB = 2.134(D), Expected = 1.99, Std = 0.3300, ChiSquare = 6.6257e-01 V16 HG1 = 0.925(D), Expected = 0.84, Std = 0.2700, ChiSquare = 7.5290e-01 V16 HG2 = 1.057(D), Expected = 0.83, Std = 0.2900, ChiSquare = 4.3377e-01 V16 N = 118.358(D), Expected = 121.02, Std = 4.9600, ChiSquare = 5.9148e-01 K17 C = 178.125(D), Expected = 176.46, Std = 2.0500, ChiSquare = 4.1668e-01 K17 CA = 58.726(D), Expected = 56.84, Std = 2.2500, ChiSquare = 4.0191e-01 K17 CB = 32.484(D), Expected = 32.83, Std = 1.8800, ChiSquare = 8.5398e-01 K17 CG = 25.157(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.5045e-01 K17 CD = 29.513(D), Expected = 28.78, Std = 1.3900, ChiSquare = 5.9796e-01 K17 CE = 41.95(D), Expected = 41.78, Std = 0.9800, ChiSquare = 8.6228e-01 K17 HA = 3.995(D), Expected = 4.28, Std = 0.4500, ChiSquare = 5.2652e-01 K17 HB2 = 1.894(D), Expected = 1.79, Std = 0.2500, ChiSquare = 6.7741e-01 K17 HB3 = 1.894(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.6105e-01 K17 HG2 = 1.570(D), Expected = 1.38, Std = 0.2700, ChiSquare = 4.8162e-01 K17 HG3 = 1.434(D), Expected = 1.37, Std = 0.2900, ChiSquare = 8.2533e-01 K17 HD2 = 1.670(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.1033e-01 K17 HD3 = 1.670(D), Expected = 1.61, Std = 0.2500, ChiSquare = 8.1033e-01 K17 HE2 = 2.940(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.6012e-01 K17 HE3 = 2.940(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.6012e-01 K17 N = 119.329(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.5596e-01 R18 C = 175.673(D), Expected = 176.49, Std = 2.1600, ChiSquare = 7.0525e-01 R18 CA = 56.010(D), Expected = 56.95, Std = 2.4100, ChiSquare = 6.9651e-01 R18 CB = 30.610(D), Expected = 30.66, Std = 1.7700, ChiSquare = 9.7746e-01 R18 CG = 27.467(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.2419e-01 R18 CD = 43.193(D), Expected = 43.10, Std = 1.1000, ChiSquare = 9.3262e-01 R18 HA = 4.123(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3831e-01 R18 HB2 = 1.619(D), Expected = 1.79, Std = 0.2800, ChiSquare = 5.4139e-01 R18 HB3 = 1.522(D), Expected = 1.78, Std = 0.2800, ChiSquare = 3.5683e-01 R18 HG2 = 1.616(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.9393e-01 R18 HG3 = 1.519(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.2126e-01 R18 HD2 = 3.054(D), Expected = 3.13, Std = 0.2300, ChiSquare = 7.4107e-01 R18 HD3 = 3.054(D), Expected = 3.13, Std = 0.2200, ChiSquare = 7.2975e-01 R18 N = 114.952(D), Expected = 120.61, Std = 3.9000, ChiSquare = 1.4684e-01 R18 NE = 84.988(D), Expected = 89.80, Std = 12.8300, ChiSquare = 7.0762e-01 H19 C = 173.395(D), Expected = 175.19, Std = 2.1400, ChiSquare = 4.0159e-01 H19 CA = 54.907(D), Expected = 56.37, Std = 2.4000, ChiSquare = 5.4214e-01 H19 CB = 28.36(D), Expected = 29.95, Std = 2.1500, ChiSquare = 4.5958e-01 H19 CD2 = 119.809(D), Expected = 119.84, Std = 3.3000, ChiSquare = 9.9250e-01 H19 CE1 = 135.262(D), Expected = 136.05, Std = 3.5800, ChiSquare = 8.2578e-01 H19 HA = 4.574(D), Expected = 4.62, Std = 0.5100, ChiSquare = 9.2813e-01 H19 HB2 = 2.970(D), Expected = 3.12, Std = 0.4300, ChiSquare = 7.2721e-01 H19 HB3 = 2.541(D), Expected = 3.11, Std = 0.4500, ChiSquare = 2.0607e-01 H19 HD2 = 6.872(D), Expected = 7.08, Std = 0.5000, ChiSquare = 6.7741e-01 H19 HE1 = 8.169(D), Expected = 8.08, Std = 0.5700, ChiSquare = 8.7592e-01 H19 N = 118.364(D), Expected = 119.44, Std = 4.5200, ChiSquare = 8.1184e-01 Q20 C = 176.511(D), Expected = 176.39, Std = 1.9600, ChiSquare = 9.5077e-01 Q20 CA = 57.663(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.3389e-01 Q20 CB = 29.202(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.5871e-01 Q20 CG = 34.219(D), Expected = 33.72, Std = 1.1000, ChiSquare = 6.5009e-01 Q20 HA = 4.190(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.3793e-01 Q20 HB2 = 2.075(D), Expected = 2.05, Std = 0.2800, ChiSquare = 9.2886e-01 Q20 HB3 = 1.971(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.1193e-01 Q20 HG2 = 2.360(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.9030e-01 Q20 HG3 = 2.360(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.9030e-01 Q20 N = 119.849(D), Expected = 119.92, Std = 4.0100, ChiSquare = 9.8587e-01 Q20 NE2 = 112.964(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.9990e-01 R21 C = 175.494(D), Expected = 176.49, Std = 2.1600, ChiSquare = 6.4472e-01 R21 CA = 55.265(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.8445e-01 R21 CB = 29.700(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.8756e-01 R21 CG = 27.12(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.0833e-01 R21 CD = 43.249(D), Expected = 43.10, Std = 1.1000, ChiSquare = 8.9225e-01 R21 HA = 4.421(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.3146e-01 R21 HB2 = 1.894(D), Expected = 1.79, Std = 0.2800, ChiSquare = 7.1032e-01 R21 HB3 = 1.732(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.6389e-01 R21 HG2 = 1.560(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.4095e-01 R21 HG3 = 1.530(D), Expected = 1.58, Std = 0.2700, ChiSquare = 8.5308e-01 R21 HD2 = 3.178(D), Expected = 3.13, Std = 0.2300, ChiSquare = 8.3469e-01 R21 HD3 = 3.178(D), Expected = 3.13, Std = 0.2200, ChiSquare = 8.2729e-01 R21 N = 118.830(D), Expected = 120.61, Std = 3.9000, ChiSquare = 6.4809e-01 R21 NE = 84.645(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.8784e-01 I22 C = 175.243(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.6731e-01 I22 CA = 60.355(D), Expected = 61.59, Std = 2.7800, ChiSquare = 6.5687e-01 I22 CB = 39.777(D), Expected = 38.58, Std = 2.0900, ChiSquare = 5.6683e-01 I22 CG1 = 27.9(D), Expected = 27.65, Std = 2.3200, ChiSquare = 9.1419e-01 I22 CG2 = 17.640(D), Expected = 17.36, Std = 1.6000, ChiSquare = 8.6108e-01 I22 CD1 = 14.874(D), Expected = 13.41, Std = 1.9100, ChiSquare = 4.4338e-01 I22 HA = 4.391(D), Expected = 4.20, Std = 0.5600, ChiSquare = 7.3305e-01 I22 HB = 1.881(D), Expected = 1.80, Std = 0.3100, ChiSquare = 7.9387e-01 I22 HG2 = 0.849(D), Expected = 0.80, Std = 0.2900, ChiSquare = 8.6582e-01 I22 HG12 = 1.523(D), Expected = 1.30, Std = 0.4000, ChiSquare = 5.7719e-01 I22 HG13 = 1.232(D), Expected = 1.24, Std = 0.4000, ChiSquare = 9.8404e-01 I22 HD1 = 0.696(D), Expected = 0.70, Std = 0.3000, ChiSquare = 9.8936e-01 I22 N = 122.192(D), Expected = 121.60, Std = 4.7200, ChiSquare = 9.0019e-01 T23 C = 175.346(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.7855e-01 T23 CA = 60.160(D), Expected = 62.15, Std = 2.7200, ChiSquare = 4.6440e-01 T23 CB = 71.388(D), Expected = 69.64, Std = 1.7000, ChiSquare = 3.0384e-01 T23 CG2 = 21.655(D), Expected = 21.44, Std = 1.3900, ChiSquare = 8.7708e-01 T23 HA = 4.615(D), Expected = 4.48, Std = 0.5000, ChiSquare = 7.8716e-01 T23 HB = 4.715(D), Expected = 4.17, Std = 0.3700, ChiSquare = 1.4076e-01 T23 HG2 = 1.325(D), Expected = 1.16, Std = 0.2800, ChiSquare = 5.5567e-01 T23 N = 116.544(D), Expected = 115.70, Std = 5.0500, ChiSquare = 8.6727e-01 Q24 C = 178.403(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.0440e-01 Q24 CA = 59.366(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.0988e-01 Q24 CB = 27.928(D), Expected = 29.10, Std = 1.9700, ChiSquare = 5.5189e-01 Q24 CG = 33.887(D), Expected = 33.72, Std = 1.1000, ChiSquare = 8.7933e-01 Q24 HA = 3.838(D), Expected = 4.28, Std = 0.4400, ChiSquare = 3.1512e-01 Q24 HB2 = 1.977(D), Expected = 2.05, Std = 0.2800, ChiSquare = 7.9431e-01 Q24 HB3 = 1.977(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.2802e-01 Q24 HG2 = 2.233(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.6418e-01 Q24 HG3 = 2.233(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.6418e-01 Q24 N = 121.425(D), Expected = 119.92, Std = 4.0100, ChiSquare = 7.0743e-01 Q24 NE2 = 112.231(D), Expected = 111.81, Std = 2.2000, ChiSquare = 8.4824e-01 E25 C = 179.068(D), Expected = 176.93, Std = 2.1100, ChiSquare = 3.1093e-01 E25 CA = 59.886(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.6015e-01 E25 CB = 28.885(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.1956e-01 E25 CG = 36.372(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.1054e-01 E25 HA = 4.071(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.6027e-01 E25 HB2 = 2.060(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.2757e-01 E25 HB3 = 1.929(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.2937e-01 E25 HG2 = 2.365(D), Expected = 2.31, Std = 0.2100, ChiSquare = 7.9339e-01 E25 HG3 = 2.268(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.4148e-01 E25 N = 119.131(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.7381e-01 E26 C = 179.745(D), Expected = 176.93, Std = 2.1100, ChiSquare = 1.8216e-01 E26 CA = 59.105(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.4165e-01 E26 CB = 29.905(D), Expected = 30.07, Std = 1.8400, ChiSquare = 9.2855e-01 E26 CG = 36.873(D), Expected = 36.01, Std = 1.5100, ChiSquare = 5.6765e-01 E26 HA = 4.011(D), Expected = 4.26, Std = 0.4300, ChiSquare = 5.6254e-01 E26 HB2 = 2.318(D), Expected = 2.04, Std = 0.2200, ChiSquare = 2.0636e-01 E26 HB3 = 1.927(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.2321e-01 E26 HG2 = 2.326(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.3927e-01 E26 HG3 = 2.326(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.3927e-01 E26 N = 120.177(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.9128e-01 L27 C = 177.931(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.4565e-01 L27 CA = 58.020(D), Expected = 55.65, Std = 2.2100, ChiSquare = 2.8354e-01 L27 CB = 41.538(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.5465e-01 L27 CG = 27.464(D), Expected = 26.77, Std = 1.2500, ChiSquare = 5.7876e-01 L27 CD1 = 25.242(D), Expected = 24.73, Std = 1.7100, ChiSquare = 7.6462e-01 L27 CD2 = 24.365(D), Expected = 24.10, Std = 1.7800, ChiSquare = 8.8165e-01 L27 HA = 4.016(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.1776e-01 L27 HB2 = 1.864(D), Expected = 1.63, Std = 0.3400, ChiSquare = 4.9130e-01 L27 HB3 = 1.648(D), Expected = 1.57, Std = 0.3600, ChiSquare = 8.2847e-01 L27 HG = 1.600(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.5573e-01 L27 HD1 = 0.798(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.1740e-01 L27 HD2 = 0.870(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.9442e-01 L27 N = 121.600(D), Expected = 121.98, Std = 4.0700, ChiSquare = 9.2561e-01 H28 C = 176.898(D), Expected = 175.19, Std = 2.1400, ChiSquare = 4.2479e-01 H28 CA = 59.44(D), Expected = 56.37, Std = 2.4000, ChiSquare = 2.0084e-01 H28 CB = 28.263(D), Expected = 29.95, Std = 2.1500, ChiSquare = 4.3266e-01 H28 CD2 = 119.747(D), Expected = 119.84, Std = 3.3000, ChiSquare = 9.7752e-01 H28 CE1 = 136.269(D), Expected = 136.05, Std = 3.5800, ChiSquare = 9.5122e-01 H28 HA = 4.078(D), Expected = 4.62, Std = 0.5100, ChiSquare = 2.8790e-01 H28 HB2 = 3.373(D), Expected = 3.12, Std = 0.4300, ChiSquare = 5.5628e-01 H28 HB3 = 3.373(D), Expected = 3.11, Std = 0.4500, ChiSquare = 5.5892e-01 H28 HD2 = 7.171(D), Expected = 7.08, Std = 0.5000, ChiSquare = 8.5558e-01 H28 HE1 = 8.502(D), Expected = 8.08, Std = 0.5700, ChiSquare = 4.5909e-01 H28 N = 117.889(D), Expected = 119.44, Std = 4.5200, ChiSquare = 7.3149e-01 Q29 C = 178.391(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.0729e-01 Q29 CA = 58.731(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.3508e-01 Q29 CB = 28.341(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.0003e-01 Q29 CG = 34.082(D), Expected = 33.72, Std = 1.1000, ChiSquare = 7.4209e-01 Q29 HA = 4.015(D), Expected = 4.28, Std = 0.4400, ChiSquare = 5.4699e-01 Q29 HB2 = 2.177(D), Expected = 2.05, Std = 0.2800, ChiSquare = 6.5014e-01 Q29 HB3 = 2.096(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.4688e-01 Q29 HG2 = 2.546(D), Expected = 2.32, Std = 0.2900, ChiSquare = 4.3580e-01 Q29 HG3 = 2.364(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.7940e-01 Q29 N = 117.611(D), Expected = 119.92, Std = 4.0100, ChiSquare = 5.6474e-01 Q29 NE2 = 111.984(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.3696e-01 Y30 C = 176.952(D), Expected = 175.39, Std = 1.8900, ChiSquare = 4.0855e-01 Y30 CA = 61.096(D), Expected = 58.02, Std = 2.6400, ChiSquare = 2.4396e-01 Y30 CB = 38.272(D), Expected = 39.16, Std = 2.2300, ChiSquare = 6.9048e-01 Y30 CD1 = 132.028(D), Expected = 132.54, Std = 1.3500, ChiSquare = 7.0450e-01 Y30 CD2 = 132.028(D), Expected = 132.26, Std = 1.9900, ChiSquare = 9.0719e-01 Y30 CE1 = 117.657(D), Expected = 117.81, Std = 2.0900, ChiSquare = 9.4164e-01 Y30 CE2 = 117.657(D), Expected = 117.91, Std = 2.6000, ChiSquare = 9.2248e-01 Y30 HA = 4.007(D), Expected = 4.63, Std = 0.5600, ChiSquare = 2.6592e-01 Y30 HB2 = 2.740(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.4590e-01 Y30 HB3 = 2.439(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.0303e-01 Y30 HD1 = 6.447(D), Expected = 6.87, Std = 0.6500, ChiSquare = 5.1520e-01 Y30 HD2 = 6.447(D), Expected = 6.86, Std = 0.6800, ChiSquare = 5.4362e-01 Y30 HE1 = 6.356(D), Expected = 6.64, Std = 0.5800, ChiSquare = 6.2438e-01 Y30 HE2 = 6.356(D), Expected = 6.63, Std = 0.6100, ChiSquare = 6.5330e-01 Y30 N = 120.981(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.6752e-01 A31 C = 179.382(D), Expected = 177.80, Std = 2.1800, ChiSquare = 4.6803e-01 A31 CA = 55.087(D), Expected = 53.16, Std = 2.0600, ChiSquare = 3.4956e-01 A31 CB = 18.091(D), Expected = 18.90, Std = 1.8500, ChiSquare = 6.6190e-01 A31 HA = 3.528(D), Expected = 4.26, Std = 0.4200, ChiSquare = 8.1359e-02 A31 HB = 1.282(D), Expected = 1.38, Std = 0.2500, ChiSquare = 6.9506e-01 A31 N = 119.500(D), Expected = 123.23, Std = 3.7000, ChiSquare = 3.1340e-01 Q32 C = 180.078(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.9886e-02 Q32 CA = 58.744(D), Expected = 56.62, Std = 2.1900, ChiSquare = 3.3211e-01 Q32 CB = 28.502(D), Expected = 29.10, Std = 1.9700, ChiSquare = 7.6147e-01 Q32 CG = 34.183(D), Expected = 33.72, Std = 1.1000, ChiSquare = 6.7382e-01 Q32 HA = 4.030(D), Expected = 4.28, Std = 0.4400, ChiSquare = 5.6991e-01 Q32 HB2 = 2.004(D), Expected = 2.05, Std = 0.2800, ChiSquare = 8.6951e-01 Q32 HB3 = 2.004(D), Expected = 2.04, Std = 0.2900, ChiSquare = 9.0121e-01 Q32 HG2 = 2.340(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.4502e-01 Q32 HG3 = 2.201(D), Expected = 2.32, Std = 0.2900, ChiSquare = 6.8155e-01 Q32 N = 116.487(D), Expected = 119.92, Std = 4.0100, ChiSquare = 3.9194e-01 Q32 NE2 = 111.803(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.9746e-01 R33 C = 178.198(D), Expected = 176.49, Std = 2.1600, ChiSquare = 4.2910e-01 R33 CA = 58.733(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.5940e-01 R33 CB = 29.583(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.4287e-01 R33 CG = 27.596(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.6239e-01 R33 CD = 43.596(D), Expected = 43.10, Std = 1.1000, ChiSquare = 6.5205e-01 R33 HA = 3.986(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.1863e-01 R33 HB2 = 1.824(D), Expected = 1.79, Std = 0.2800, ChiSquare = 9.0335e-01 R33 HB3 = 1.824(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.7513e-01 R33 HG2 = 1.740(D), Expected = 1.58, Std = 0.2700, ChiSquare = 5.5345e-01 R33 HG3 = 1.576(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.8818e-01 R33 HD2 = 3.111(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.3416e-01 R33 HD3 = 3.111(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.3118e-01 R33 N = 121.286(D), Expected = 120.61, Std = 3.9000, ChiSquare = 8.6239e-01 R33 NE = 84.347(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.7082e-01 L34 C = 177.110(D), Expected = 176.97, Std = 2.0900, ChiSquare = 9.4659e-01 L34 CA = 54.828(D), Expected = 55.65, Std = 2.2100, ChiSquare = 7.0993e-01 L34 CB = 42.087(D), Expected = 42.37, Std = 1.8600, ChiSquare = 8.7907e-01 L34 CG = 26.390(D), Expected = 26.77, Std = 1.2500, ChiSquare = 7.6113e-01 L34 CD1 = 25.977(D), Expected = 24.73, Std = 1.7100, ChiSquare = 4.6586e-01 L34 CD2 = 22.278(D), Expected = 24.10, Std = 1.7800, ChiSquare = 3.0603e-01 L34 HA = 4.084(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.1558e-01 L34 HB2 = 1.489(D), Expected = 1.63, Std = 0.3400, ChiSquare = 6.7836e-01 L34 HB3 = 1.387(D), Expected = 1.57, Std = 0.3600, ChiSquare = 6.1122e-01 L34 HG = 1.214(D), Expected = 1.54, Std = 0.3300, ChiSquare = 3.2321e-01 L34 HD1 = 0.401(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.7173e-01 L34 HD2 = 0.553(D), Expected = 0.76, Std = 0.2800, ChiSquare = 4.5973e-01 L34 N = 117.225(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.4268e-01 G35 C = 174.465(D), Expected = 174.04, Std = 1.9400, ChiSquare = 8.2659e-01 G35 CA = 45.422(D), Expected = 45.33, Std = 1.4200, ChiSquare = 9.4834e-01 G35 HA2 = 4.074(D), Expected = 3.95, Std = 0.4000, ChiSquare = 7.5656e-01 G35 HA3 = 3.715(D), Expected = 3.93, Std = 0.4000, ChiSquare = 5.9092e-01 G35 N = 107.041(D), Expected = 109.91, Std = 4.2900, ChiSquare = 5.0365e-01 L36 C = 176.067(D), Expected = 176.97, Std = 2.0900, ChiSquare = 6.6570e-01 L36 CA = 54.436(D), Expected = 55.65, Std = 2.2100, ChiSquare = 5.8278e-01 L36 CB = 43.277(D), Expected = 42.37, Std = 1.8600, ChiSquare = 6.2581e-01 L36 CG = 27.914(D), Expected = 26.77, Std = 1.2500, ChiSquare = 3.6009e-01 L36 CD1 = 25.356(D), Expected = 24.73, Std = 1.7100, ChiSquare = 7.1430e-01 L36 CD2 = 23.538(D), Expected = 24.10, Std = 1.7800, ChiSquare = 7.5221e-01 L36 HA = 4.424(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.2488e-01 L36 HB2 = 1.427(D), Expected = 1.63, Std = 0.3400, ChiSquare = 5.5047e-01 L36 HB3 = 1.261(D), Expected = 1.57, Std = 0.3600, ChiSquare = 3.9071e-01 L36 HG = 1.47(D), Expected = 1.54, Std = 0.3300, ChiSquare = 8.3201e-01 L36 HD1 = 0.521(D), Expected = 0.77, Std = 0.2700, ChiSquare = 3.5641e-01 L36 HD2 = 0.619(D), Expected = 0.76, Std = 0.2800, ChiSquare = 6.1456e-01 L36 N = 120.082(D), Expected = 121.98, Std = 4.0700, ChiSquare = 6.4097e-01 N37 C = 175.291(D), Expected = 175.16, Std = 1.7600, ChiSquare = 9.4067e-01 N37 CA = 51.952(D), Expected = 53.43, Std = 1.9400, ChiSquare = 4.4615e-01 N37 CB = 38.619(D), Expected = 38.66, Std = 1.7800, ChiSquare = 9.8162e-01 N37 HA = 4.647(D), Expected = 4.70, Std = 0.3900, ChiSquare = 8.9190e-01 N37 HB2 = 3.192(D), Expected = 2.80, Std = 0.3400, ChiSquare = 2.4893e-01 N37 HB3 = 2.926(D), Expected = 2.78, Std = 0.3400, ChiSquare = 6.6762e-01 N37 N = 119.435(D), Expected = 119.13, Std = 4.4200, ChiSquare = 9.4499e-01 N37 ND2 = 112.374(D), Expected = 112.83, Std = 2.6000, ChiSquare = 8.6078e-01 E38 C = 178.574(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.3589e-01 E38 CA = 59.918(D), Expected = 57.42, Std = 2.1900, ChiSquare = 2.5402e-01 E38 CB = 29.425(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.2593e-01 E38 CG = 36.238(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.7998e-01 E38 HA = 3.834(D), Expected = 4.26, Std = 0.4300, ChiSquare = 3.2183e-01 E38 HB2 = 2.056(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.4202e-01 E38 HB3 = 2.056(D), Expected = 2.04, Std = 0.2300, ChiSquare = 9.4454e-01 E38 HG2 = 2.362(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.0443e-01 E38 HG3 = 2.362(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.0443e-01 E38 N = 120.477(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.5601e-01 E39 C = 178.419(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.8038e-01 E39 CA = 59.2(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.1634e-01 E39 CB = 28.744(D), Expected = 30.07, Std = 1.8400, ChiSquare = 4.7112e-01 E39 CG = 36.222(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.8835e-01 E39 HA = 4.116(D), Expected = 4.26, Std = 0.4300, ChiSquare = 7.3771e-01 E39 HB2 = 2.086(D), Expected = 2.04, Std = 0.2200, ChiSquare = 8.3438e-01 E39 HB3 = 1.992(D), Expected = 2.04, Std = 0.2300, ChiSquare = 8.3469e-01 E39 HG2 = 2.318(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.6961e-01 E39 HG3 = 2.318(D), Expected = 2.31, Std = 0.2100, ChiSquare = 9.6961e-01 E39 N = 119.763(D), Expected = 120.68, Std = 3.6800, ChiSquare = 8.0322e-01 A40 C = 180.221(D), Expected = 177.80, Std = 2.1800, ChiSquare = 2.6676e-01 A40 CA = 54.770(D), Expected = 53.16, Std = 2.0600, ChiSquare = 4.3448e-01 A40 CB = 18.774(D), Expected = 18.90, Std = 1.8500, ChiSquare = 9.4570e-01 A40 HA = 4.241(D), Expected = 4.26, Std = 0.4200, ChiSquare = 9.6392e-01 A40 HB = 1.569(D), Expected = 1.38, Std = 0.2500, ChiSquare = 4.4965e-01 A40 N = 122.659(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.7735e-01 I41 C = 177.050(D), Expected = 175.82, Std = 1.9500, ChiSquare = 5.2819e-01 I41 CA = 65.497(D), Expected = 61.59, Std = 2.7800, ChiSquare = 1.5990e-01 I41 CB = 37.550(D), Expected = 38.58, Std = 2.0900, ChiSquare = 6.2214e-01 I41 CG1 = 29.473(D), Expected = 27.65, Std = 2.3200, ChiSquare = 4.3200e-01 I41 CG2 = 17.960(D), Expected = 17.36, Std = 1.6000, ChiSquare = 7.0766e-01 I41 CD1 = 13.496(D), Expected = 13.41, Std = 1.9100, ChiSquare = 9.6409e-01 I41 HA = 3.475(D), Expected = 4.20, Std = 0.5600, ChiSquare = 1.9544e-01 I41 HB = 1.816(D), Expected = 1.80, Std = 0.3100, ChiSquare = 9.5884e-01 I41 HG2 = 0.628(D), Expected = 0.80, Std = 0.2900, ChiSquare = 5.5311e-01 I41 HG12 = 1.830(D), Expected = 1.30, Std = 0.4000, ChiSquare = 1.8517e-01 I41 HG13 = 1.716(D), Expected = 1.24, Std = 0.4000, ChiSquare = 2.3405e-01 I41 HD1 = 0.519(D), Expected = 0.70, Std = 0.3000, ChiSquare = 5.4629e-01 I41 N = 118.192(D), Expected = 121.60, Std = 4.7200, ChiSquare = 4.7027e-01 R42 C = 179.248(D), Expected = 176.49, Std = 2.1600, ChiSquare = 2.0165e-01 R42 CA = 59.933(D), Expected = 56.95, Std = 2.4100, ChiSquare = 2.1581e-01 R42 CB = 29.670(D), Expected = 30.66, Std = 1.7700, ChiSquare = 5.7594e-01 R42 CG = 27.437(D), Expected = 27.31, Std = 1.6500, ChiSquare = 9.3865e-01 R42 CD = 43.290(D), Expected = 43.10, Std = 1.1000, ChiSquare = 8.6287e-01 R42 HA = 4.019(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.6837e-01 R42 HB2 = 1.981(D), Expected = 1.79, Std = 0.2800, ChiSquare = 4.9515e-01 R42 HB3 = 1.981(D), Expected = 1.78, Std = 0.2800, ChiSquare = 4.7285e-01 R42 HG2 = 1.795(D), Expected = 1.58, Std = 0.2700, ChiSquare = 4.2586e-01 R42 HG3 = 1.608(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.1740e-01 R42 HD2 = 3.242(D), Expected = 3.13, Std = 0.2300, ChiSquare = 6.2629e-01 R42 HD3 = 3.242(D), Expected = 3.13, Std = 0.2200, ChiSquare = 6.1069e-01 R42 N = 119.922(D), Expected = 120.61, Std = 3.9000, ChiSquare = 8.5997e-01 R42 NE = 83.973(D), Expected = 89.80, Std = 12.8300, ChiSquare = 6.4971e-01 Q43 C = 178.204(D), Expected = 176.39, Std = 1.9600, ChiSquare = 3.5470e-01 Q43 CA = 58.959(D), Expected = 56.62, Std = 2.1900, ChiSquare = 2.8550e-01 Q43 CB = 28.201(D), Expected = 29.10, Std = 1.9700, ChiSquare = 6.4814e-01 Q43 CG = 33.893(D), Expected = 33.72, Std = 1.1000, ChiSquare = 8.7503e-01 Q43 HA = 4.066(D), Expected = 4.28, Std = 0.4400, ChiSquare = 6.2671e-01 Q43 HB2 = 2.272(D), Expected = 2.05, Std = 0.2800, ChiSquare = 4.2786e-01 Q43 HB3 = 2.230(D), Expected = 2.04, Std = 0.2900, ChiSquare = 5.1236e-01 Q43 HG2 = 2.553(D), Expected = 2.32, Std = 0.2900, ChiSquare = 4.2172e-01 Q43 HG3 = 2.403(D), Expected = 2.32, Std = 0.2900, ChiSquare = 7.7472e-01 Q43 N = 118.073(D), Expected = 119.92, Std = 4.0100, ChiSquare = 6.4509e-01 Q43 NE2 = 112.032(D), Expected = 111.81, Std = 2.2000, ChiSquare = 9.1962e-01 F44 C = 177.659(D), Expected = 175.49, Std = 2.1300, ChiSquare = 3.0853e-01 F44 CA = 61.548(D), Expected = 58.25, Std = 2.7300, ChiSquare = 2.2702e-01 F44 CB = 38.444(D), Expected = 39.95, Std = 2.0400, ChiSquare = 4.6037e-01 F44 CD1 = 131.791(D), Expected = 131.38, Std = 1.3800, ChiSquare = 7.6584e-01 F44 CD2 = 131.791(D), Expected = 131.33, Std = 1.4800, ChiSquare = 7.5543e-01 F44 CE1 = 130.731(D), Expected = 130.48, Std = 1.2900, ChiSquare = 8.4573e-01 F44 CE2 = 130.731(D), Expected = 130.60, Std = 0.9700, ChiSquare = 8.9257e-01 F44 CZ = 129.925(D), Expected = 129.11, Std = 1.6800, ChiSquare = 6.2759e-01 F44 HA = 4.094(D), Expected = 4.62, Std = 0.5800, ChiSquare = 3.6446e-01 F44 HB2 = 2.982(D), Expected = 2.99, Std = 0.3700, ChiSquare = 9.8275e-01 F44 HB3 = 2.843(D), Expected = 2.97, Std = 0.3800, ChiSquare = 7.3822e-01 F44 HD1 = 6.566(D), Expected = 6.91, Std = 0.8200, ChiSquare = 6.7484e-01 F44 HD2 = 6.566(D), Expected = 6.89, Std = 0.8600, ChiSquare = 7.0636e-01 F44 HE1 = 6.827(D), Expected = 6.95, Std = 0.8200, ChiSquare = 8.8076e-01 F44 HE2 = 6.827(D), Expected = 6.94, Std = 0.8600, ChiSquare = 8.9546e-01 F44 HZ = 6.791(D), Expected = 6.92, Std = 0.8000, ChiSquare = 8.7190e-01 F44 N = 121.120(D), Expected = 120.69, Std = 4.1800, ChiSquare = 9.1807e-01 F45 C = 177.906(D), Expected = 175.49, Std = 2.1300, ChiSquare = 2.5668e-01 F45 CA = 61.004(D), Expected = 58.25, Std = 2.7300, ChiSquare = 3.1307e-01 F45 CB = 38.289(D), Expected = 39.95, Std = 2.0400, ChiSquare = 4.1552e-01 F45 CD1 = 131.528(D), Expected = 131.38, Std = 1.3800, ChiSquare = 9.1459e-01 F45 CD2 = 131.528(D), Expected = 131.33, Std = 1.4800, ChiSquare = 8.9357e-01 F45 CE1 = 130.916(D), Expected = 130.48, Std = 1.2900, ChiSquare = 7.3537e-01 F45 CE2 = 130.916(D), Expected = 130.60, Std = 0.9700, ChiSquare = 7.4460e-01 F45 CZ = 129.222(D), Expected = 129.11, Std = 1.6800, ChiSquare = 9.4685e-01 F45 HA = 4.195(D), Expected = 4.62, Std = 0.5800, ChiSquare = 4.6371e-01 F45 HB2 = 3.287(D), Expected = 2.99, Std = 0.3700, ChiSquare = 4.2215e-01 F45 HB3 = 3.227(D), Expected = 2.97, Std = 0.3800, ChiSquare = 4.9884e-01 F45 HD1 = 7.363(D), Expected = 6.91, Std = 0.8200, ChiSquare = 5.8065e-01 F45 HD2 = 7.363(D), Expected = 6.89, Std = 0.8600, ChiSquare = 5.8232e-01 F45 HE1 = 7.175(D), Expected = 6.95, Std = 0.8200, ChiSquare = 7.8378e-01 F45 HE2 = 7.175(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.8466e-01 F45 HZ = 7.089(D), Expected = 6.92, Std = 0.8000, ChiSquare = 8.3269e-01 F45 N = 117.646(D), Expected = 120.69, Std = 4.1800, ChiSquare = 4.6647e-01 E46 C = 178.498(D), Expected = 176.93, Std = 2.1100, ChiSquare = 4.5740e-01 E46 CA = 59.056(D), Expected = 57.42, Std = 2.1900, ChiSquare = 4.5504e-01 E46 CB = 29.100(D), Expected = 30.07, Std = 1.8400, ChiSquare = 5.9807e-01 E46 CG = 35.795(D), Expected = 36.01, Std = 1.5100, ChiSquare = 8.8678e-01 E46 HA = 4.080(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.7550e-01 E46 HB2 = 2.203(D), Expected = 2.04, Std = 0.2200, ChiSquare = 4.5875e-01 E46 HB3 = 2.131(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.9236e-01 E46 HG2 = 2.537(D), Expected = 2.31, Std = 0.2100, ChiSquare = 2.7972e-01 E46 HG3 = 2.355(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.3032e-01 E46 N = 119.461(D), Expected = 120.68, Std = 3.6800, ChiSquare = 7.4046e-01 E47 C = 177.943(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.3116e-01 E47 CA = 57.888(D), Expected = 57.42, Std = 2.1900, ChiSquare = 8.3078e-01 E47 CB = 29.440(D), Expected = 30.07, Std = 1.8400, ChiSquare = 7.3206e-01 E47 CG = 35.190(D), Expected = 36.01, Std = 1.5100, ChiSquare = 5.8710e-01 E47 HA = 4.059(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.4018e-01 E47 HB2 = 1.984(D), Expected = 2.04, Std = 0.2200, ChiSquare = 7.9907e-01 E47 HB3 = 1.877(D), Expected = 2.04, Std = 0.2300, ChiSquare = 4.7851e-01 E47 HG2 = 2.343(D), Expected = 2.31, Std = 0.2100, ChiSquare = 8.7513e-01 E47 HG3 = 2.080(D), Expected = 2.31, Std = 0.2100, ChiSquare = 2.7341e-01 E47 N = 118.056(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.7582e-01 F48 C = 176.816(D), Expected = 175.49, Std = 2.1300, ChiSquare = 5.3359e-01 F48 CA = 59.313(D), Expected = 58.25, Std = 2.7300, ChiSquare = 6.9700e-01 F48 CB = 39.557(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.4724e-01 F48 CD1 = 131.690(D), Expected = 131.38, Std = 1.3800, ChiSquare = 8.2226e-01 F48 CD2 = 131.690(D), Expected = 131.33, Std = 1.4800, ChiSquare = 8.0782e-01 F48 CE1 = 131.159(D), Expected = 130.48, Std = 1.2900, ChiSquare = 5.9864e-01 F48 CE2 = 131.159(D), Expected = 130.60, Std = 0.9700, ChiSquare = 5.6442e-01 F48 CZ = 129.599(D), Expected = 129.11, Std = 1.6800, ChiSquare = 7.7100e-01 F48 HA = 4.251(D), Expected = 4.62, Std = 0.5800, ChiSquare = 5.2464e-01 F48 HB2 = 2.900(D), Expected = 2.99, Std = 0.3700, ChiSquare = 8.0782e-01 F48 HB3 = 2.591(D), Expected = 2.97, Std = 0.3800, ChiSquare = 3.1859e-01 F48 HD1 = 7.026(D), Expected = 6.91, Std = 0.8200, ChiSquare = 8.8750e-01 F48 HD2 = 7.026(D), Expected = 6.89, Std = 0.8600, ChiSquare = 8.7435e-01 F48 HE1 = 7.209(D), Expected = 6.95, Std = 0.8200, ChiSquare = 7.5211e-01 F48 HE2 = 7.209(D), Expected = 6.94, Std = 0.8600, ChiSquare = 7.5444e-01 F48 HZ = 7.213(D), Expected = 6.92, Std = 0.8000, ChiSquare = 7.1418e-01 F48 N = 119.645(D), Expected = 120.69, Std = 4.1800, ChiSquare = 8.0259e-01 E49 C = 176.626(D), Expected = 176.93, Std = 2.1100, ChiSquare = 8.8544e-01 E49 CA = 56.646(D), Expected = 57.42, Std = 2.1900, ChiSquare = 7.2377e-01 E49 CB = 29.668(D), Expected = 30.07, Std = 1.8400, ChiSquare = 8.2706e-01 E49 CG = 35.922(D), Expected = 36.01, Std = 1.5100, ChiSquare = 9.5353e-01 E49 HA = 4.083(D), Expected = 4.26, Std = 0.4300, ChiSquare = 6.8061e-01 E49 HB2 = 2.023(D), Expected = 2.04, Std = 0.2200, ChiSquare = 9.3841e-01 E49 HB3 = 1.937(D), Expected = 2.04, Std = 0.2300, ChiSquare = 6.5428e-01 E49 HG2 = 2.225(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.8565e-01 E49 HG3 = 2.225(D), Expected = 2.31, Std = 0.2100, ChiSquare = 6.8565e-01 E49 N = 119.113(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.7024e-01 Q50 C = 175.967(D), Expected = 176.39, Std = 1.9600, ChiSquare = 8.2913e-01 Q50 CA = 55.74(D), Expected = 56.62, Std = 2.1900, ChiSquare = 6.8781e-01 Q50 CB = 28.961(D), Expected = 29.10, Std = 1.9700, ChiSquare = 9.4375e-01 Q50 CG = 33.885(D), Expected = 33.72, Std = 1.1000, ChiSquare = 8.8076e-01 Q50 HA = 4.21(D), Expected = 4.28, Std = 0.4400, ChiSquare = 8.7360e-01 Q50 HB2 = 2.107(D), Expected = 2.05, Std = 0.2800, ChiSquare = 8.3869e-01 Q50 HB3 = 1.985(D), Expected = 2.04, Std = 0.2900, ChiSquare = 8.4958e-01 Q50 HG2 = 2.390(D), Expected = 2.32, Std = 0.2900, ChiSquare = 8.0926e-01 Q50 HG3 = 2.350(D), Expected = 2.32, Std = 0.2900, ChiSquare = 9.1761e-01 Q50 N = 118.828(D), Expected = 119.92, Std = 4.0100, ChiSquare = 7.8538e-01 Q50 NE2 = 112.590(D), Expected = 111.81, Std = 2.2000, ChiSquare = 7.2293e-01 R51 C = 175.314(D), Expected = 176.49, Std = 2.1600, ChiSquare = 5.8614e-01 R51 CA = 56.040(D), Expected = 56.95, Std = 2.4100, ChiSquare = 7.0573e-01 R51 CB = 30.398(D), Expected = 30.66, Std = 1.7700, ChiSquare = 8.8233e-01 R51 CG = 27.096(D), Expected = 27.31, Std = 1.6500, ChiSquare = 8.9681e-01 R51 CD = 43.332(D), Expected = 43.10, Std = 1.1000, ChiSquare = 8.3296e-01 R51 HA = 4.276(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.8912e-01 R51 HB2 = 1.826(D), Expected = 1.79, Std = 0.2800, ChiSquare = 8.9770e-01 R51 HB3 = 1.724(D), Expected = 1.78, Std = 0.2800, ChiSquare = 8.4148e-01 R51 HG2 = 1.594(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.5865e-01 R51 HG3 = 1.594(D), Expected = 1.58, Std = 0.2700, ChiSquare = 9.5865e-01 R51 HD2 = 3.104(D), Expected = 3.13, Std = 0.2300, ChiSquare = 9.1000e-01 R51 HD3 = 3.104(D), Expected = 3.13, Std = 0.2200, ChiSquare = 9.0592e-01 R51 N = 121.744(D), Expected = 120.61, Std = 3.9000, ChiSquare = 7.7123e-01 R51 NE = 84.878(D), Expected = 89.80, Std = 12.8300, ChiSquare = 7.0125e-01 K52 C = 181.320(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.7753e-02 K52 CA = 57.507(D), Expected = 56.84, Std = 2.2500, ChiSquare = 7.6689e-01 K52 CB = 33.516(D), Expected = 32.83, Std = 1.8800, ChiSquare = 7.1519e-01 K52 CG = 24.734(D), Expected = 24.91, Std = 1.3100, ChiSquare = 8.9313e-01 K52 CD = 29.110(D), Expected = 28.78, Std = 1.3900, ChiSquare = 8.1234e-01 K52 CE = 41.9(D), Expected = 41.78, Std = 0.9800, ChiSquare = 9.0254e-01 K52 HA = 4.096(D), Expected = 4.28, Std = 0.4500, ChiSquare = 6.8262e-01 K52 HB2 = 1.770(D), Expected = 1.79, Std = 0.2500, ChiSquare = 9.3624e-01 K52 HB3 = 1.665(D), Expected = 1.78, Std = 0.2600, ChiSquare = 6.5827e-01 K52 HG2 = 1.352(D), Expected = 1.38, Std = 0.2700, ChiSquare = 9.1740e-01 K52 HG3 = 1.352(D), Expected = 1.37, Std = 0.2900, ChiSquare = 9.5051e-01 K52 HD2 = 1.620(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.6809e-01 K52 HD3 = 1.620(D), Expected = 1.61, Std = 0.2500, ChiSquare = 9.6809e-01 K52 HE2 = 2.929(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.9601e-01 K52 HE3 = 2.929(D), Expected = 2.93, Std = 0.2000, ChiSquare = 9.9601e-01 K52 N = 127.865(D), Expected = 121.16, Std = 4.1100, ChiSquare = 1.0281e-01