REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x4x_1_C DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKVQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1080 D HA 0.000 nan 4.640 nan 0.000 0.175 1080 D C 0.000 176.336 176.300 0.059 0.000 2.045 1080 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1080 D CB 0.000 40.833 40.800 0.055 0.000 0.688 1081 S N 2.444 118.175 115.700 0.051 0.000 2.563 1081 S HA 0.285 4.753 4.470 -0.003 0.000 0.284 1081 S C -2.174 172.475 174.600 0.082 0.000 1.331 1081 S CA -0.603 57.632 58.200 0.058 0.000 1.047 1081 S CB 0.380 63.607 63.200 0.046 0.000 0.859 1081 S HN 0.258 nan 8.310 nan 0.000 0.514 1082 P HA 0.122 nan 4.420 nan 0.000 0.265 1082 P C -0.880 176.506 177.300 0.142 0.000 1.187 1082 P CA -0.166 63.037 63.100 0.172 0.000 0.766 1082 P CB 0.312 32.083 31.700 0.118 0.000 0.820 1083 L N 3.463 124.796 121.223 0.183 0.000 2.334 1083 L HA 0.455 4.793 4.340 -0.003 0.000 0.270 1083 L C 0.421 177.401 176.870 0.183 0.000 1.018 1083 L CA -0.175 54.705 54.840 0.067 0.000 0.811 1083 L CB 0.797 42.739 42.059 -0.194 0.000 1.271 1083 L HN 0.294 nan 8.230 nan 0.000 0.443 1084 D N 0.259 120.717 120.400 0.096 0.000 2.228 1084 D HA 0.545 5.183 4.640 -0.003 0.000 0.247 1084 D C -0.272 176.066 176.300 0.064 0.000 0.995 1084 D CA -0.390 53.668 54.000 0.095 0.000 0.903 1084 D CB 1.890 42.722 40.800 0.054 0.000 1.205 1084 D HN 0.621 nan 8.370 nan 0.000 0.459 1085 A N 1.218 124.070 122.820 0.053 0.000 2.531 1085 A HA 0.258 4.577 4.320 -0.003 0.000 0.236 1085 A C 1.172 178.706 177.584 -0.083 0.000 1.062 1085 A CA 0.161 52.195 52.037 -0.005 0.000 0.760 1085 A CB -0.331 18.660 19.000 -0.016 0.000 0.995 1085 A HN 0.801 nan 8.150 nan 0.000 0.501 1086 L N -0.819 120.333 121.223 -0.118 0.000 4.937 1086 L HA -0.196 4.142 4.340 -0.003 0.000 0.422 1086 L C -0.375 176.450 176.870 -0.076 0.000 1.059 1086 L CA 0.525 55.273 54.840 -0.154 0.000 1.111 1086 L CB -2.194 39.650 42.059 -0.357 0.000 2.033 1086 L HN 0.653 nan 8.230 nan 0.000 0.708 1087 D N 1.190 121.556 120.400 -0.057 0.000 2.345 1087 D HA 0.527 5.166 4.640 -0.003 0.000 0.247 1087 D C 0.387 176.655 176.300 -0.054 0.000 1.108 1087 D CA -0.096 53.883 54.000 -0.036 0.000 0.894 1087 D CB 1.019 41.797 40.800 -0.037 0.000 1.203 1087 D HN 0.103 nan 8.370 nan 0.000 0.430 1088 L N 1.757 122.955 121.223 -0.041 0.000 2.349 1088 L HA 0.429 4.768 4.340 -0.003 0.000 0.275 1088 L C 0.163 176.970 176.870 -0.105 0.000 1.115 1088 L CA -0.618 54.179 54.840 -0.072 0.000 0.820 1088 L CB 0.863 42.855 42.059 -0.111 0.000 1.135 1088 L HN 0.148 nan 8.230 nan 0.000 0.445 1089 V N -1.133 118.700 119.914 -0.136 0.000 3.114 1089 V HA 0.497 4.615 4.120 -0.003 0.000 0.308 1089 V C -1.390 174.617 176.094 -0.145 0.000 1.168 1089 V CA -1.117 61.123 62.300 -0.101 0.000 1.015 1089 V CB 1.671 33.446 31.823 -0.079 0.000 1.050 1089 V HN 0.670 nan 8.190 nan 0.000 0.433 1090 W N 1.592 122.918 121.300 0.044 0.000 2.322 1090 W HA 0.755 5.414 4.660 -0.002 0.000 0.307 1090 W C 0.364 176.936 176.519 0.088 0.000 1.220 1090 W CA 0.183 57.578 57.345 0.083 0.000 1.210 1090 W CB 1.527 31.023 29.460 0.060 0.000 1.223 1090 W HN 0.974 nan 8.180 nan 0.000 0.511 1091 A N 3.828 126.877 122.820 0.381 0.000 2.330 1091 A HA 0.613 4.931 4.320 -0.003 0.000 0.313 1091 A C -1.111 176.712 177.584 0.398 0.000 1.124 1091 A CA -0.974 51.242 52.037 0.297 0.000 0.774 1091 A CB 1.134 20.221 19.000 0.146 0.000 1.198 1091 A HN 0.430 nan 8.150 nan 0.000 0.465 1092 K N 1.980 122.553 120.400 0.287 0.000 2.316 1092 K HA 0.551 4.869 4.320 -0.003 0.000 0.267 1092 K C -1.142 175.605 176.600 0.244 0.000 1.025 1092 K CA -0.094 56.347 56.287 0.257 0.000 0.896 1092 K CB 0.418 33.025 32.500 0.179 0.000 1.124 1092 K HN 0.651 nan 8.250 nan 0.000 0.451 1093 C N 3.600 123.062 119.300 0.271 0.000 2.365 1093 C HA 0.497 4.955 4.460 -0.003 0.000 0.349 1093 C C 0.017 175.119 174.990 0.188 0.000 1.191 1093 C CA -0.900 58.270 59.018 0.253 0.000 2.114 1093 C CB 0.850 28.781 27.740 0.319 0.000 2.367 1093 C HN 0.935 nan 8.230 nan 0.000 0.530 1094 R N 1.080 121.652 120.500 0.120 0.000 2.537 1094 R HA 0.365 4.703 4.340 -0.003 0.000 0.281 1094 R C 1.345 177.606 176.300 -0.065 0.000 0.988 1094 R CA 1.773 57.895 56.100 0.037 0.000 1.077 1094 R CB -0.224 30.089 30.300 0.022 0.000 0.932 1094 R HN 1.156 nan 8.270 nan 0.000 0.409 1095 G N 2.445 111.188 108.800 -0.094 0.000 2.363 1095 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.238 1095 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.238 1095 G C -0.505 174.251 174.900 -0.240 0.000 1.062 1095 G CA 0.366 45.333 45.100 -0.221 0.000 0.629 1095 G HN 0.575 nan 8.290 nan 0.000 0.514 1096 Y N 2.684 122.987 120.300 0.004 0.000 2.335 1096 Y HA 0.564 5.114 4.550 -0.001 0.000 0.323 1096 Y C -1.600 174.334 175.900 0.056 0.000 1.224 1096 Y CA -2.145 55.962 58.100 0.011 0.000 1.241 1096 Y CB 0.871 39.303 38.460 -0.047 0.000 1.235 1096 Y HN 0.053 nan 8.280 nan 0.000 0.492 1097 P HA 0.099 nan 4.420 nan 0.000 0.274 1097 P C -0.609 176.849 177.300 0.264 0.000 1.237 1097 P CA -0.532 62.683 63.100 0.191 0.000 0.793 1097 P CB 0.611 32.403 31.700 0.153 0.000 0.977 1098 S N 0.604 116.432 115.700 0.214 0.000 2.593 1098 S HA -0.015 4.453 4.470 -0.003 0.000 0.300 1098 S C -0.382 174.552 174.600 0.557 0.000 1.267 1098 S CA 0.713 59.115 58.200 0.338 0.000 1.065 1098 S CB -0.772 62.536 63.200 0.180 0.000 0.807 1098 S HN 0.389 nan 8.310 nan 0.000 0.499 1099 Y N 3.683 124.267 120.300 0.474 0.000 2.406 1099 Y HA 0.396 4.944 4.550 -0.004 0.000 0.340 1099 Y C -2.666 173.417 175.900 0.304 0.000 0.975 1099 Y CA -2.399 55.926 58.100 0.374 0.000 1.056 1099 Y CB 1.656 40.203 38.460 0.145 0.000 1.210 1099 Y HN 0.417 nan 8.280 nan 0.000 0.448 1100 P HA 0.305 nan 4.420 nan 0.000 0.265 1100 P C -1.263 176.213 177.300 0.293 0.000 1.193 1100 P CA 0.530 63.526 63.100 -0.173 0.000 0.765 1100 P CB 0.736 32.216 31.700 -0.367 0.000 0.823 1101 A N 3.023 125.921 122.820 0.129 0.000 2.581 1101 A HA 0.731 5.049 4.320 -0.003 0.000 0.290 1101 A C -1.998 175.498 177.584 -0.147 0.000 1.119 1101 A CA -0.526 51.445 52.037 -0.110 0.000 0.670 1101 A CB 0.990 19.719 19.000 -0.452 0.000 1.280 1101 A HN 0.466 nan 8.150 nan 0.000 0.425 1102 L N 0.842 121.804 121.223 -0.435 0.000 2.362 1102 L HA 0.689 5.027 4.340 -0.003 0.000 0.275 1102 L C -0.901 175.769 176.870 -0.333 0.000 0.998 1102 L CA -0.376 54.254 54.840 -0.350 0.000 0.820 1102 L CB 1.203 42.925 42.059 -0.561 0.000 1.270 1102 L HN 0.603 nan 8.230 nan 0.000 0.415 1103 I N 5.610 126.053 120.570 -0.212 0.000 2.496 1103 I HA 0.223 4.392 4.170 -0.003 0.000 0.285 1103 I C -0.272 175.768 176.117 -0.129 0.000 1.080 1103 I CA -0.028 61.183 61.300 -0.149 0.000 1.404 1103 I CB 0.612 38.578 38.000 -0.057 0.000 1.403 1103 I HN 0.390 nan 8.210 nan 0.000 0.539 1104 I N 4.939 125.447 120.570 -0.103 0.000 2.509 1104 I HA 0.183 4.351 4.170 -0.003 0.000 0.293 1104 I C -0.229 175.868 176.117 -0.034 0.000 1.020 1104 I CA -0.510 60.757 61.300 -0.054 0.000 1.088 1104 I CB 1.772 39.807 38.000 0.059 0.000 1.267 1104 I HN 0.497 nan 8.210 nan 0.000 0.430 1105 D N 8.403 128.791 120.400 -0.019 0.000 2.338 1105 D HA 0.181 4.819 4.640 -0.003 0.000 0.255 1105 D C -1.743 174.556 176.300 -0.001 0.000 1.237 1105 D CA -1.797 52.205 54.000 0.002 0.000 0.883 1105 D CB 1.625 42.427 40.800 0.003 0.000 1.087 1105 D HN 0.173 nan 8.370 nan 0.000 0.485 1106 P HA -0.091 nan 4.420 nan 0.000 0.222 1106 P C 0.466 177.786 177.300 0.032 0.000 1.147 1106 P CA 1.015 64.147 63.100 0.053 0.000 0.790 1106 P CB 0.258 32.094 31.700 0.227 0.000 0.780 1107 K N -0.329 120.089 120.400 0.030 0.000 2.446 1107 K HA 0.188 4.506 4.320 -0.003 0.000 0.203 1107 K C 0.979 177.582 176.600 0.005 0.000 1.027 1107 K CA -0.090 56.207 56.287 0.016 0.000 1.166 1107 K CB -0.468 32.045 32.500 0.023 0.000 0.869 1107 K HN 0.381 nan 8.250 nan 0.000 0.504 1108 M N 0.662 120.260 119.600 -0.004 0.000 2.240 1108 M HA 0.202 4.681 4.480 -0.003 0.000 0.317 1108 M C -2.279 174.014 176.300 -0.012 0.000 1.087 1108 M CA -1.259 54.036 55.300 -0.007 0.000 1.176 1108 M CB -0.739 31.852 32.600 -0.016 0.000 1.439 1108 M HN -0.290 nan 8.290 nan 0.000 0.452 1109 P HA 0.038 nan 4.420 nan 0.000 0.262 1109 P C -0.025 177.262 177.300 -0.022 0.000 1.182 1109 P CA -0.086 63.008 63.100 -0.009 0.000 0.761 1109 P CB 0.357 32.057 31.700 -0.001 0.000 0.795 1110 R N 2.895 123.383 120.500 -0.021 0.000 2.189 1110 R HA -0.103 4.236 4.340 -0.003 0.000 0.223 1110 R C 1.296 177.579 176.300 -0.027 0.000 1.092 1110 R CA 1.157 57.240 56.100 -0.028 0.000 0.989 1110 R CB -0.461 29.824 30.300 -0.025 0.000 0.876 1110 R HN 0.609 nan 8.270 nan 0.000 0.457 1111 E N 0.415 120.603 120.200 -0.020 0.000 2.476 1111 E HA 0.155 4.503 4.350 -0.003 0.000 0.191 1111 E C 0.695 177.269 176.600 -0.043 0.000 1.064 1111 E CA 0.513 56.901 56.400 -0.019 0.000 0.866 1111 E CB -0.204 29.496 29.700 -0.001 0.000 0.952 1111 E HN 0.229 nan 8.360 nan 0.000 0.492 1112 G N 1.273 110.038 108.800 -0.058 0.000 2.757 1112 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.638 1112 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.638 1112 G C -0.378 174.444 174.900 -0.131 0.000 1.344 1112 G CA -0.155 44.879 45.100 -0.110 0.000 0.855 1112 G HN 0.379 nan 8.290 nan 0.000 0.537 1113 M N -2.188 117.278 119.600 -0.224 0.000 2.833 1113 M HA 0.825 5.303 4.480 -0.003 0.000 0.270 1113 M C -1.372 174.728 176.300 -0.334 0.000 1.209 1113 M CA -0.934 54.257 55.300 -0.183 0.000 0.826 1113 M CB 1.521 34.113 32.600 -0.014 0.000 1.657 1113 M HN 0.582 nan 8.290 nan 0.000 0.492 1114 F N 0.135 120.130 119.950 0.075 0.000 2.495 1114 F HA 0.561 5.086 4.527 -0.003 0.000 0.327 1114 F C -0.438 175.443 175.800 0.135 0.000 1.103 1114 F CA -0.351 57.703 58.000 0.090 0.000 0.949 1114 F CB 1.432 40.470 39.000 0.065 0.000 1.142 1114 F HN 0.680 nan 8.300 nan 0.000 0.457 1115 H N 2.413 121.587 119.070 0.173 0.000 2.581 1115 H HA 0.315 4.870 4.556 -0.003 0.000 0.308 1115 H C -0.149 175.229 175.328 0.083 0.000 1.040 1115 H CA -0.732 55.344 56.048 0.047 0.000 1.231 1115 H CB -0.152 29.571 29.762 -0.066 0.000 1.396 1115 H HN 0.721 nan 8.280 nan 0.000 0.467 1116 H N 3.498 122.445 119.070 -0.206 0.000 2.655 1116 H HA -0.250 4.305 4.556 -0.003 0.000 0.313 1116 H C 1.339 176.624 175.328 -0.071 0.000 1.141 1116 H CA 0.454 56.386 56.048 -0.193 0.000 1.138 1116 H CB -1.103 28.464 29.762 -0.325 0.000 1.446 1116 H HN 1.111 nan 8.280 nan 0.000 0.415 1117 G N -1.228 107.647 108.800 0.126 0.000 2.205 1117 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.261 1117 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.261 1117 G C 0.247 175.273 174.900 0.209 0.000 0.980 1117 G CA 0.176 45.316 45.100 0.066 0.000 0.632 1117 G HN 0.460 nan 8.290 nan 0.000 0.533 1118 V N 2.538 122.601 119.914 0.249 0.000 2.394 1118 V HA 0.518 4.636 4.120 -0.003 0.000 0.282 1118 V C -1.840 174.430 176.094 0.293 0.000 1.031 1118 V CA -1.757 60.690 62.300 0.244 0.000 0.881 1118 V CB 1.664 33.548 31.823 0.102 0.000 0.982 1118 V HN 0.145 nan 8.190 nan 0.000 0.451 1119 P HA 0.317 nan 4.420 nan 0.000 0.281 1119 P C -0.869 176.402 177.300 -0.049 0.000 1.252 1119 P CA -0.194 62.834 63.100 -0.120 0.000 0.778 1119 P CB 0.612 32.230 31.700 -0.135 0.000 0.895 1120 I N 5.221 125.733 120.570 -0.098 0.000 2.359 1120 I HA 0.334 4.502 4.170 -0.003 0.000 0.294 1120 I C -2.100 173.985 176.117 -0.053 0.000 0.987 1120 I CA -3.257 58.020 61.300 -0.040 0.000 1.225 1120 I CB 0.670 38.654 38.000 -0.026 0.000 1.366 1120 I HN 0.131 nan 8.210 nan 0.000 0.466 1121 P HA 0.123 nan 4.420 nan 0.000 0.268 1121 P C -0.451 176.934 177.300 0.141 0.000 1.205 1121 P CA -0.158 62.970 63.100 0.047 0.000 0.771 1121 P CB 0.601 32.324 31.700 0.037 0.000 0.858 1122 V N 5.351 125.327 119.914 0.104 0.000 2.407 1122 V HA 0.267 4.385 4.120 -0.003 0.000 0.278 1122 V C -2.000 174.054 176.094 -0.066 0.000 1.037 1122 V CA -1.809 60.506 62.300 0.025 0.000 0.900 1122 V CB 0.855 32.660 31.823 -0.030 0.000 0.983 1122 V HN 0.551 nan 8.190 nan 0.000 0.459 1123 P HA 0.231 nan 4.420 nan 0.000 0.267 1123 P C -2.584 174.396 177.300 -0.533 0.000 1.209 1123 P CA -1.155 61.362 63.100 -0.973 0.000 0.763 1123 P CB -0.215 30.982 31.700 -0.839 0.000 0.816 1124 P HA 0.011 nan 4.420 nan 0.000 0.266 1124 P C 1.300 178.472 177.300 -0.214 0.000 1.193 1124 P CA 0.135 63.071 63.100 -0.272 0.000 0.770 1124 P CB 0.393 31.951 31.700 -0.238 0.000 0.836 1125 L N 1.465 122.612 121.223 -0.126 0.000 2.051 1125 L HA -0.257 4.081 4.340 -0.003 0.000 0.214 1125 L C 2.166 178.991 176.870 -0.076 0.000 1.076 1125 L CA 1.945 56.733 54.840 -0.087 0.000 0.758 1125 L CB -0.591 41.432 42.059 -0.060 0.000 0.890 1125 L HN 0.510 nan 8.230 nan 0.000 0.433 1126 E N -0.413 119.743 120.200 -0.074 0.000 2.347 1126 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 1126 E C 2.029 178.611 176.600 -0.031 0.000 1.008 1126 E CA 0.411 56.782 56.400 -0.047 0.000 0.852 1126 E CB 0.249 29.930 29.700 -0.032 0.000 0.783 1126 E HN 0.244 nan 8.360 nan 0.000 0.505 1127 V N 0.722 120.591 119.914 -0.076 0.000 2.453 1127 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 1127 V C 2.215 178.431 176.094 0.203 0.000 1.048 1127 V CA 1.219 63.524 62.300 0.009 0.000 1.049 1127 V CB -0.324 31.305 31.823 -0.322 0.000 0.672 1127 V HN 0.378 nan 8.190 nan 0.000 0.457 1128 L N 0.009 121.275 121.223 0.071 0.000 2.141 1128 L HA -0.171 4.168 4.340 -0.003 0.000 0.209 1128 L C 2.547 179.386 176.870 -0.051 0.000 1.094 1128 L CA 1.742 56.652 54.840 0.117 0.000 0.763 1128 L CB -0.607 41.468 42.059 0.027 0.000 0.908 1128 L HN 0.342 nan 8.230 nan 0.000 0.437 1129 K N 0.576 120.939 120.400 -0.062 0.000 2.103 1129 K HA -0.160 4.158 4.320 -0.003 0.000 0.204 1129 K C 2.183 178.694 176.600 -0.149 0.000 1.052 1129 K CA 0.790 57.016 56.287 -0.102 0.000 0.945 1129 K CB 0.037 32.497 32.500 -0.067 0.000 0.722 1129 K HN 0.184 nan 8.250 nan 0.000 0.443 1130 L N 1.010 122.168 121.223 -0.108 0.000 2.191 1130 L HA -0.083 4.256 4.340 -0.003 0.000 0.212 1130 L C 1.944 178.567 176.870 -0.412 0.000 1.103 1130 L CA 2.146 56.904 54.840 -0.137 0.000 0.769 1130 L CB -1.196 40.873 42.059 0.017 0.000 0.908 1130 L HN 0.398 nan 8.230 nan 0.000 0.438 1131 G N 0.497 108.837 108.800 -0.767 0.000 2.404 1131 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.215 1131 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.215 1131 G C 1.311 175.629 174.900 -0.969 0.000 1.174 1131 G CA 0.699 44.727 45.100 -1.788 0.000 0.780 1131 G HN 0.690 nan 8.290 nan 0.000 0.537 1132 E N 0.425 120.279 120.200 -0.578 0.000 2.058 1132 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 1132 E C 2.312 178.748 176.600 -0.274 0.000 0.997 1132 E CA 1.354 57.543 56.400 -0.350 0.000 0.801 1132 E CB -0.522 29.046 29.700 -0.221 0.000 0.746 1132 E HN 0.526 nan 8.360 nan 0.000 0.450 1133 Q N 0.441 120.095 119.800 -0.244 0.000 2.030 1133 Q HA -0.160 4.179 4.340 -0.003 0.000 0.204 1133 Q C 2.388 178.287 176.000 -0.168 0.000 0.986 1133 Q CA 2.327 58.029 55.803 -0.169 0.000 0.843 1133 Q CB -0.235 28.422 28.738 -0.134 0.000 0.904 1133 Q HN 0.398 nan 8.270 nan 0.000 0.420 1134 M N -0.238 119.229 119.600 -0.221 0.000 2.159 1134 M HA -0.159 4.319 4.480 -0.003 0.000 0.263 1134 M C 2.158 178.370 176.300 -0.147 0.000 1.063 1134 M CA 1.341 56.545 55.300 -0.160 0.000 1.110 1134 M CB -0.324 32.179 32.600 -0.161 0.000 1.374 1134 M HN 0.223 nan 8.290 nan 0.000 0.411 1135 T N -0.216 114.204 114.554 -0.224 0.000 2.737 1135 T HA -0.214 4.134 4.350 -0.003 0.000 0.265 1135 T C 1.748 176.387 174.700 -0.102 0.000 1.038 1135 T CA 1.411 63.413 62.100 -0.165 0.000 1.144 1135 T CB -0.263 68.473 68.868 -0.219 0.000 0.866 1135 T HN 0.430 nan 8.240 nan 0.000 0.434 1136 Q N 0.755 120.488 119.800 -0.111 0.000 2.096 1136 Q HA -0.182 4.157 4.340 -0.003 0.000 0.204 1136 Q C 2.352 178.320 176.000 -0.052 0.000 0.982 1136 Q CA 1.739 57.497 55.803 -0.075 0.000 0.850 1136 Q CB -0.028 28.662 28.738 -0.080 0.000 0.901 1136 Q HN 0.759 nan 8.270 nan 0.000 0.422 1137 E N -1.382 118.786 120.200 -0.054 0.000 2.299 1137 E HA -0.049 4.300 4.350 -0.003 0.000 0.193 1137 E C 1.454 178.042 176.600 -0.019 0.000 0.998 1137 E CA 0.776 57.156 56.400 -0.033 0.000 0.851 1137 E CB 0.046 29.727 29.700 -0.032 0.000 0.795 1137 E HN 0.335 nan 8.360 nan 0.000 0.492 1138 A N 1.536 124.344 122.820 -0.020 0.000 2.147 1138 A HA 0.123 4.441 4.320 -0.003 0.000 0.211 1138 A C 0.995 178.582 177.584 0.005 0.000 1.160 1138 A CA 0.224 52.260 52.037 -0.001 0.000 0.781 1138 A CB -0.233 18.772 19.000 0.009 0.000 0.842 1138 A HN 0.189 nan 8.150 nan 0.000 0.475 1139 R N -0.121 120.376 120.500 -0.004 0.000 3.416 1139 R HA -0.193 4.146 4.340 -0.003 0.000 0.263 1139 R C -0.950 175.364 176.300 0.023 0.000 1.053 1139 R CA 1.233 57.336 56.100 0.004 0.000 0.705 1139 R CB -2.154 28.149 30.300 0.005 0.000 1.124 1139 R HN 0.909 nan 8.270 nan 0.000 0.444 1140 E N -1.680 118.538 120.200 0.030 0.000 2.390 1140 E HA 0.299 4.648 4.350 -0.003 0.000 0.277 1140 E C -0.996 175.649 176.600 0.075 0.000 0.939 1140 E CA -1.253 55.186 56.400 0.065 0.000 0.769 1140 E CB 0.919 30.664 29.700 0.075 0.000 1.251 1140 E HN 0.230 nan 8.360 nan 0.000 0.450 1141 H N 1.747 120.818 119.070 0.002 0.000 2.803 1141 H HA 0.272 4.826 4.556 -0.003 0.000 0.330 1141 H C -1.007 174.315 175.328 -0.011 0.000 1.057 1141 H CA 0.183 56.204 56.048 -0.045 0.000 1.458 1141 H CB 0.439 30.145 29.762 -0.095 0.000 1.470 1141 H HN 0.374 nan 8.280 nan 0.000 0.560 1142 L N 6.423 127.370 121.223 -0.460 0.000 2.322 1142 L HA 0.282 4.620 4.340 -0.003 0.000 0.281 1142 L C -0.624 176.111 176.870 -0.226 0.000 1.014 1142 L CA -0.938 53.814 54.840 -0.147 0.000 0.815 1142 L CB 1.037 43.149 42.059 0.088 0.000 1.247 1142 L HN 0.664 nan 8.230 nan 0.000 0.421 1143 Y N 2.540 122.827 120.300 -0.022 0.000 2.299 1143 Y HA 0.275 4.823 4.550 -0.003 0.000 0.326 1143 Y C 0.166 175.984 175.900 -0.138 0.000 1.164 1143 Y CA -0.527 57.548 58.100 -0.040 0.000 1.234 1143 Y CB 1.356 39.794 38.460 -0.036 0.000 1.219 1143 Y HN 0.358 nan 8.280 nan 0.000 0.497 1144 L N 5.498 126.540 121.223 -0.302 0.000 2.290 1144 L HA 0.554 4.893 4.340 -0.003 0.000 0.284 1144 L C -0.526 176.118 176.870 -0.377 0.000 1.078 1144 L CA -0.522 53.831 54.840 -0.811 0.000 0.815 1144 L CB 0.326 41.695 42.059 -1.150 0.000 1.162 1144 L HN 0.449 nan 8.230 nan 0.000 0.435 1145 V N 3.702 123.377 119.914 -0.399 0.000 2.864 1145 V HA 0.672 4.790 4.120 -0.003 0.000 0.314 1145 V C -1.007 174.725 176.094 -0.603 0.000 1.073 1145 V CA -0.983 61.041 62.300 -0.460 0.000 0.956 1145 V CB 1.835 33.323 31.823 -0.559 0.000 1.023 1145 V HN 0.769 nan 8.190 nan 0.000 0.435 1146 L N 3.954 124.710 121.223 -0.779 0.000 2.316 1146 L HA 0.689 5.028 4.340 -0.003 0.000 0.280 1146 L C -0.716 175.601 176.870 -0.922 0.000 1.006 1146 L CA -0.279 53.931 54.840 -1.049 0.000 0.836 1146 L CB 0.778 42.089 42.059 -1.246 0.000 1.221 1146 L HN 0.662 nan 8.230 nan 0.000 0.418 1147 F N 4.248 123.860 119.950 -0.564 0.000 2.459 1147 F HA 0.171 4.697 4.527 -0.002 0.000 0.346 1147 F C 0.714 176.265 175.800 -0.415 0.000 1.128 1147 F CA 0.407 58.193 58.000 -0.357 0.000 1.268 1147 F CB 0.303 39.121 39.000 -0.304 0.000 1.161 1147 F HN 0.394 nan 8.300 nan 0.000 0.583 1148 F N 0.884 120.919 119.950 0.142 0.000 2.697 1148 F HA 0.057 4.582 4.527 -0.004 0.000 0.297 1148 F C 0.829 176.732 175.800 0.172 0.000 1.203 1148 F CA -0.697 57.335 58.000 0.053 0.000 1.421 1148 F CB -1.212 37.759 39.000 -0.047 0.000 1.033 1148 F HN 0.336 nan 8.300 nan 0.000 0.512 1149 D N -1.663 118.917 120.400 0.299 0.000 2.414 1149 D HA -0.015 4.623 4.640 -0.003 0.000 0.251 1149 D C 1.035 177.371 176.300 0.061 0.000 1.252 1149 D CA -0.299 53.806 54.000 0.176 0.000 0.999 1149 D CB 0.442 41.152 40.800 -0.150 0.000 1.093 1149 D HN -0.121 nan 8.370 nan 0.000 0.515 1150 N N -0.076 118.645 118.700 0.035 0.000 2.069 1150 N HA -0.144 4.594 4.740 -0.003 0.000 0.191 1150 N C 1.313 176.814 175.510 -0.014 0.000 1.031 1150 N CA 1.203 54.264 53.050 0.019 0.000 0.852 1150 N CB -0.193 38.303 38.487 0.016 0.000 1.018 1150 N HN 0.498 nan 8.380 nan 0.000 0.423 1151 K N 0.409 120.782 120.400 -0.044 0.000 2.418 1151 K HA 0.133 4.451 4.320 -0.003 0.000 0.195 1151 K C -0.313 176.233 176.600 -0.091 0.000 1.035 1151 K CA -0.081 56.175 56.287 -0.052 0.000 1.003 1151 K CB 0.335 32.805 32.500 -0.051 0.000 0.793 1151 K HN -0.028 nan 8.250 nan 0.000 0.494 1152 R N 1.576 121.996 120.500 -0.133 0.000 2.994 1152 R HA -0.104 4.234 4.340 -0.003 0.000 0.267 1152 R C -0.294 175.794 176.300 -0.352 0.000 0.914 1152 R CA 1.011 56.954 56.100 -0.263 0.000 0.668 1152 R CB -2.935 27.195 30.300 -0.284 0.000 1.524 1152 R HN 0.515 nan 8.270 nan 0.000 0.478 1153 T N -2.455 111.948 114.554 -0.252 0.000 2.902 1153 T HA 0.674 5.022 4.350 -0.003 0.000 0.280 1153 T C 0.342 174.899 174.700 -0.237 0.000 0.992 1153 T CA -0.737 61.261 62.100 -0.171 0.000 1.015 1153 T CB 1.563 70.403 68.868 -0.045 0.000 1.044 1153 T HN 0.363 nan 8.240 nan 0.000 0.520 1154 W N 0.251 121.551 121.300 -0.000 0.000 2.578 1154 W HA 0.710 5.368 4.660 -0.003 0.000 0.346 1154 W C 0.250 176.745 176.519 -0.040 0.000 1.075 1154 W CA -0.571 56.703 57.345 -0.118 0.000 1.233 1154 W CB 1.415 30.782 29.460 -0.155 0.000 1.358 1154 W HN 0.536 nan 8.180 nan 0.000 0.574 1155 Q N 0.553 120.385 119.800 0.054 0.000 2.522 1155 Q HA 0.229 4.567 4.340 -0.003 0.000 0.285 1155 Q C -1.936 173.998 176.000 -0.110 0.000 0.982 1155 Q CA -1.034 54.827 55.803 0.096 0.000 0.805 1155 Q CB 2.093 30.993 28.738 0.269 0.000 1.457 1155 Q HN 0.642 nan 8.270 nan 0.000 0.394 1156 W N 2.326 123.679 121.300 0.088 0.000 2.429 1156 W HA 0.720 5.378 4.660 -0.004 0.000 0.314 1156 W C -0.345 176.214 176.519 0.067 0.000 1.062 1156 W CA -0.224 57.152 57.345 0.051 0.000 1.211 1156 W CB 0.956 30.425 29.460 0.015 0.000 1.305 1156 W HN 0.283 nan 8.180 nan 0.000 0.476 1157 L N 5.608 126.990 121.223 0.265 0.000 2.409 1157 L HA 0.567 4.905 4.340 -0.003 0.000 0.262 1157 L C -2.151 174.871 176.870 0.253 0.000 0.992 1157 L CA -2.348 52.622 54.840 0.217 0.000 0.817 1157 L CB 2.825 44.978 42.059 0.157 0.000 1.350 1157 L HN 0.078 nan 8.230 nan 0.000 0.411 1158 P HA 0.177 nan 4.420 nan 0.000 0.278 1158 P C -0.087 177.366 177.300 0.255 0.000 1.266 1158 P CA -0.596 62.652 63.100 0.246 0.000 0.807 1158 P CB 1.275 33.075 31.700 0.166 0.000 1.094 1159 R N 1.034 121.725 120.500 0.319 0.000 2.139 1159 R HA -0.138 4.200 4.340 -0.003 0.000 0.243 1159 R C 1.887 178.243 176.300 0.093 0.000 1.145 1159 R CA 2.768 58.981 56.100 0.189 0.000 0.976 1159 R CB -1.805 28.658 30.300 0.272 0.000 0.866 1159 R HN 0.609 nan 8.270 nan 0.000 0.449 1160 T N -2.005 112.615 114.554 0.110 0.000 3.051 1160 T HA 0.008 4.356 4.350 -0.003 0.000 0.269 1160 T C 1.186 175.933 174.700 0.078 0.000 1.127 1160 T CA 0.745 62.895 62.100 0.082 0.000 1.107 1160 T CB -0.057 68.859 68.868 0.080 0.000 0.898 1160 T HN 0.053 nan 8.240 nan 0.000 0.517 1161 K N 0.585 121.039 120.400 0.090 0.000 2.358 1161 K HA 0.411 4.729 4.320 -0.003 0.000 0.197 1161 K C 0.184 176.841 176.600 0.096 0.000 1.025 1161 K CA -0.002 56.346 56.287 0.102 0.000 1.104 1161 K CB 0.366 32.941 32.500 0.126 0.000 0.855 1161 K HN 0.456 nan 8.250 nan 0.000 0.531 1162 L N 0.740 121.993 121.223 0.050 0.000 2.346 1162 L HA 0.504 4.842 4.340 -0.003 0.000 0.274 1162 L C -0.466 176.431 176.870 0.046 0.000 1.007 1162 L CA -1.114 53.740 54.840 0.023 0.000 0.818 1162 L CB 2.174 44.161 42.059 -0.121 0.000 1.284 1162 L HN -0.384 nan 8.230 nan 0.000 0.424 1163 V N 2.716 122.701 119.914 0.117 0.000 2.638 1163 V HA 0.372 4.490 4.120 -0.003 0.000 0.306 1163 V C -2.331 173.872 176.094 0.181 0.000 1.052 1163 V CA -1.814 60.570 62.300 0.140 0.000 0.885 1163 V CB 2.422 34.343 31.823 0.163 0.000 0.999 1163 V HN 0.570 nan 8.190 nan 0.000 0.424 1164 P HA 0.138 nan 4.420 nan 0.000 0.265 1164 P C -0.749 176.664 177.300 0.188 0.000 1.193 1164 P CA 0.194 63.351 63.100 0.095 0.000 0.765 1164 P CB 0.526 32.264 31.700 0.063 0.000 0.823 1165 L N 2.492 123.758 121.223 0.071 0.000 2.317 1165 L HA 0.633 4.971 4.340 -0.003 0.000 0.281 1165 L C 0.966 177.847 176.870 0.018 0.000 1.024 1165 L CA 0.079 54.926 54.840 0.012 0.000 0.810 1165 L CB 0.865 42.650 42.059 -0.456 0.000 1.240 1165 L HN 0.685 nan 8.230 nan 0.000 0.427 1166 G N 3.096 111.973 108.800 0.129 0.000 2.136 1166 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.242 1166 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.242 1166 G C 0.238 175.185 174.900 0.078 0.000 0.989 1166 G CA 0.289 45.432 45.100 0.073 0.000 0.682 1166 G HN 0.551 nan 8.290 nan 0.000 0.522 1167 V N -0.466 119.512 119.914 0.108 0.000 3.379 1167 V HA 0.308 4.426 4.120 -0.003 0.000 0.249 1167 V C 0.841 176.984 176.094 0.082 0.000 1.184 1167 V CA 1.244 63.592 62.300 0.080 0.000 1.106 1167 V CB 0.728 32.594 31.823 0.072 0.000 0.826 1167 V HN 0.510 nan 8.190 nan 0.000 0.465 1168 N N 0.087 118.851 118.700 0.107 0.000 2.519 1168 N HA 0.235 4.973 4.740 -0.003 0.000 0.286 1168 N C 0.486 176.054 175.510 0.097 0.000 1.079 1168 N CA -0.207 52.892 53.050 0.082 0.000 0.878 1168 N CB 2.158 40.684 38.487 0.065 0.000 1.375 1168 N HN 0.109 nan 8.380 nan 0.000 0.514 1169 Q N 1.284 121.133 119.800 0.081 0.000 2.124 1169 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 1169 Q C 0.185 176.209 176.000 0.040 0.000 0.977 1169 Q CA 1.352 57.205 55.803 0.083 0.000 0.850 1169 Q CB 0.308 29.088 28.738 0.069 0.000 0.901 1169 Q HN 0.651 nan 8.270 nan 0.000 0.429 1170 D N 0.668 121.079 120.400 0.018 0.000 2.144 1170 D HA -0.132 4.506 4.640 -0.003 0.000 0.200 1170 D C 1.986 178.260 176.300 -0.043 0.000 0.978 1170 D CA 0.587 54.578 54.000 -0.015 0.000 0.833 1170 D CB 0.001 40.793 40.800 -0.013 0.000 0.961 1170 D HN 0.202 nan 8.370 nan 0.000 0.470 1171 L N 1.277 122.484 121.223 -0.027 0.000 2.017 1171 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 1171 L C 1.715 178.501 176.870 -0.140 0.000 1.073 1171 L CA 1.673 56.470 54.840 -0.072 0.000 0.745 1171 L CB -0.120 41.928 42.059 -0.019 0.000 0.894 1171 L HN -0.188 nan 8.230 nan 0.000 0.432 1172 D N 0.140 120.544 120.400 0.008 0.000 2.104 1172 D HA -0.218 4.420 4.640 -0.003 0.000 0.194 1172 D C 2.195 178.379 176.300 -0.194 0.000 0.994 1172 D CA 1.472 55.516 54.000 0.073 0.000 0.830 1172 D CB -0.086 40.888 40.800 0.289 0.000 0.959 1172 D HN 0.374 nan 8.370 nan 0.000 0.452 1173 K N 0.417 120.727 120.400 -0.151 0.000 2.097 1173 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 1173 K C 2.080 178.560 176.600 -0.199 0.000 1.049 1173 K CA 0.951 57.137 56.287 -0.169 0.000 0.933 1173 K CB -0.025 32.417 32.500 -0.096 0.000 0.717 1173 K HN 0.210 nan 8.250 nan 0.000 0.442 1174 E N 1.103 121.182 120.200 -0.202 0.000 2.051 1174 E HA -0.222 4.126 4.350 -0.003 0.000 0.192 1174 E C 1.606 178.013 176.600 -0.321 0.000 0.991 1174 E CA 1.197 57.468 56.400 -0.214 0.000 0.799 1174 E CB 0.234 29.825 29.700 -0.181 0.000 0.748 1174 E HN 0.031 nan 8.360 nan 0.000 0.449 1175 K N 0.269 120.346 120.400 -0.539 0.000 2.097 1175 K HA -0.161 4.158 4.320 -0.003 0.000 0.206 1175 K C 2.035 178.263 176.600 -0.620 0.000 1.049 1175 K CA 1.132 56.922 56.287 -0.829 0.000 0.933 1175 K CB -0.433 30.881 32.500 -1.977 0.000 0.717 1175 K HN 0.242 nan 8.250 nan 0.000 0.442 1176 M N 0.529 119.847 119.600 -0.468 0.000 2.267 1176 M HA -0.085 4.393 4.480 -0.003 0.000 0.263 1176 M C 1.523 177.733 176.300 -0.150 0.000 1.063 1176 M CA 1.280 56.446 55.300 -0.224 0.000 1.090 1176 M CB -0.067 32.405 32.600 -0.213 0.000 1.392 1176 M HN -0.003 nan 8.290 nan 0.000 0.422 1177 L N -1.352 119.772 121.223 -0.165 0.000 2.592 1177 L HA 0.057 4.395 4.340 -0.003 0.000 0.227 1177 L C 1.905 178.722 176.870 -0.088 0.000 1.127 1177 L CA 0.042 54.820 54.840 -0.104 0.000 0.884 1177 L CB -0.472 41.529 42.059 -0.097 0.000 1.065 1177 L HN 0.314 nan 8.230 nan 0.000 0.457 1178 E N 1.028 121.162 120.200 -0.110 0.000 2.110 1178 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 1178 E C 1.246 177.833 176.600 -0.022 0.000 0.988 1178 E CA 0.507 56.863 56.400 -0.074 0.000 0.804 1178 E CB 0.054 29.701 29.700 -0.088 0.000 0.745 1178 E HN 0.436 nan 8.360 nan 0.000 0.458 1179 G N 0.646 109.446 108.800 -0.000 0.000 2.353 1179 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.239 1179 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.239 1179 G C 0.547 175.457 174.900 0.016 0.000 1.295 1179 G CA -0.151 44.968 45.100 0.032 0.000 0.884 1179 G HN 0.327 nan 8.290 nan 0.000 0.537 1180 R N 1.157 121.670 120.500 0.022 0.000 2.200 1180 R HA 0.104 4.442 4.340 -0.003 0.000 0.208 1180 R C 0.134 176.441 176.300 0.012 0.000 1.033 1180 R CA 0.400 56.506 56.100 0.010 0.000 1.000 1180 R CB -0.039 30.265 30.300 0.007 0.000 0.906 1180 R HN 0.248 nan 8.270 nan 0.000 0.462 1181 K N 1.025 121.438 120.400 0.021 0.000 2.267 1181 K HA 0.178 4.496 4.320 -0.003 0.000 0.246 1181 K C 0.731 177.346 176.600 0.025 0.000 0.954 1181 K CA -0.210 56.089 56.287 0.021 0.000 0.824 1181 K CB 1.884 34.398 32.500 0.024 0.000 1.167 1181 K HN -0.011 nan 8.250 nan 0.000 0.431 1182 S N 0.965 116.677 115.700 0.020 0.000 2.383 1182 S HA -0.229 4.239 4.470 -0.003 0.000 0.229 1182 S C 1.348 175.967 174.600 0.030 0.000 1.030 1182 S CA 1.768 59.981 58.200 0.021 0.000 1.002 1182 S CB -0.375 62.835 63.200 0.016 0.000 0.829 1182 S HN 0.715 nan 8.310 nan 0.000 0.467 1183 N N 2.214 120.935 118.700 0.035 0.000 2.216 1183 N HA -0.086 4.652 4.740 -0.003 0.000 0.183 1183 N C 1.697 177.243 175.510 0.060 0.000 1.017 1183 N CA 1.428 54.504 53.050 0.043 0.000 0.861 1183 N CB -0.681 37.830 38.487 0.040 0.000 0.986 1183 N HN 0.493 nan 8.380 nan 0.000 0.428 1184 I N 1.384 121.994 120.570 0.067 0.000 2.179 1184 I HA -0.156 4.012 4.170 -0.003 0.000 0.242 1184 I C 2.800 178.968 176.117 0.086 0.000 1.088 1184 I CA 1.090 62.447 61.300 0.095 0.000 1.357 1184 I CB -0.218 37.842 38.000 0.100 0.000 1.051 1184 I HN 0.078 nan 8.210 nan 0.000 0.409 1185 R N 0.180 120.713 120.500 0.055 0.000 2.115 1185 R HA -0.168 4.170 4.340 -0.003 0.000 0.230 1185 R C 2.301 178.621 176.300 0.033 0.000 1.111 1185 R CA 1.083 57.204 56.100 0.035 0.000 0.976 1185 R CB -0.340 29.968 30.300 0.014 0.000 0.870 1185 R HN 0.333 nan 8.270 nan 0.000 0.445 1186 K N 0.416 120.842 120.400 0.042 0.000 2.057 1186 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 1186 K C 2.239 178.871 176.600 0.054 0.000 1.049 1186 K CA 1.586 57.901 56.287 0.047 0.000 0.931 1186 K CB -0.105 32.423 32.500 0.047 0.000 0.714 1186 K HN 0.007 nan 8.250 nan 0.000 0.440 1187 S N 0.025 115.767 115.700 0.070 0.000 2.382 1187 S HA -0.098 4.371 4.470 -0.003 0.000 0.228 1187 S C 1.887 176.496 174.600 0.015 0.000 1.027 1187 S CA 1.237 59.494 58.200 0.095 0.000 0.991 1187 S CB -0.140 63.158 63.200 0.163 0.000 0.823 1187 S HN 0.199 nan 8.310 nan 0.000 0.469 1188 V N 1.676 121.565 119.914 -0.042 0.000 2.358 1188 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 1188 V C 2.626 178.641 176.094 -0.132 0.000 1.047 1188 V CA 2.084 64.249 62.300 -0.225 0.000 1.035 1188 V CB -0.809 30.975 31.823 -0.066 0.000 0.658 1188 V HN 0.560 nan 8.190 nan 0.000 0.452 1189 Q N -0.505 119.273 119.800 -0.037 0.000 2.084 1189 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 1189 Q C 2.255 178.273 176.000 0.030 0.000 0.978 1189 Q CA 1.847 57.640 55.803 -0.016 0.000 0.844 1189 Q CB -0.259 28.518 28.738 0.064 0.000 0.898 1189 Q HN 0.570 nan 8.270 nan 0.000 0.426 1190 I N 0.669 121.280 120.570 0.069 0.000 2.226 1190 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 1190 I C 2.424 178.552 176.117 0.018 0.000 1.100 1190 I CA 1.001 62.360 61.300 0.099 0.000 1.374 1190 I CB -0.392 37.658 38.000 0.084 0.000 1.057 1190 I HN 0.180 nan 8.210 nan 0.000 0.413 1191 A N 0.008 122.793 122.820 -0.059 0.000 1.933 1191 A HA -0.289 4.030 4.320 -0.003 0.000 0.218 1191 A C 2.287 179.719 177.584 -0.252 0.000 1.175 1191 A CA 1.608 53.583 52.037 -0.104 0.000 0.628 1191 A CB -1.030 17.784 19.000 -0.311 0.000 0.814 1191 A HN 0.532 nan 8.150 nan 0.000 0.444 1192 Y N 0.288 120.334 120.300 -0.424 0.000 2.145 1192 Y HA -0.266 4.282 4.550 -0.002 0.000 0.286 1192 Y C 2.576 178.171 175.900 -0.508 0.000 1.145 1192 Y CA 2.304 60.080 58.100 -0.539 0.000 1.148 1192 Y CB -0.367 37.798 38.460 -0.492 0.000 0.981 1192 Y HN 0.491 nan 8.280 nan 0.000 0.507 1193 H N 0.090 119.091 119.070 -0.114 0.000 2.421 1193 H HA -0.087 4.468 4.556 -0.003 0.000 0.298 1193 H C 2.294 177.455 175.328 -0.278 0.000 1.087 1193 H CA 1.726 57.661 56.048 -0.188 0.000 1.330 1193 H CB -0.187 29.550 29.762 -0.042 0.000 1.388 1193 H HN 0.417 nan 8.280 nan 0.000 0.526 1194 R N 0.399 120.783 120.500 -0.194 0.000 2.092 1194 R HA -0.016 4.322 4.340 -0.003 0.000 0.231 1194 R C 2.608 178.518 176.300 -0.650 0.000 1.119 1194 R CA 0.953 56.900 56.100 -0.255 0.000 0.970 1194 R CB -0.171 30.076 30.300 -0.088 0.000 0.864 1194 R HN 0.217 nan 8.270 nan 0.000 0.440 1195 A N 1.423 123.542 122.820 -1.168 0.000 1.883 1195 A HA -0.148 4.171 4.320 -0.003 0.000 0.217 1195 A C 2.159 179.303 177.584 -0.734 0.000 1.186 1195 A CA 1.255 52.344 52.037 -1.580 0.000 0.624 1195 A CB -0.610 17.591 19.000 -1.331 0.000 0.822 1195 A HN 0.181 nan 8.150 nan 0.000 0.444 1196 L N -1.077 119.773 121.223 -0.622 0.000 2.141 1196 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 1196 L C 2.831 179.571 176.870 -0.216 0.000 1.094 1196 L CA 1.409 56.012 54.840 -0.395 0.000 0.763 1196 L CB -0.654 41.163 42.059 -0.404 0.000 0.908 1196 L HN 0.528 nan 8.230 nan 0.000 0.437 1197 Q N -0.889 118.799 119.800 -0.187 0.000 2.119 1197 Q HA -0.255 4.084 4.340 -0.003 0.000 0.201 1197 Q C 2.078 178.047 176.000 -0.051 0.000 0.972 1197 Q CA 1.707 57.455 55.803 -0.091 0.000 0.847 1197 Q CB -0.193 28.510 28.738 -0.057 0.000 0.903 1197 Q HN 0.542 nan 8.270 nan 0.000 0.433 1198 H N 0.681 119.668 119.070 -0.138 0.000 2.319 1198 H HA -0.111 4.443 4.556 -0.003 0.000 0.299 1198 H C 2.138 177.448 175.328 -0.030 0.000 1.092 1198 H CA 1.914 57.942 56.048 -0.034 0.000 1.302 1198 H CB 0.111 29.908 29.762 0.058 0.000 1.373 1198 H HN 0.022 nan 8.280 nan 0.000 0.497 1199 R N 0.250 120.727 120.500 -0.039 0.000 2.083 1199 R HA -0.168 4.170 4.340 -0.003 0.000 0.237 1199 R C 2.585 178.826 176.300 -0.098 0.000 1.137 1199 R CA 1.910 57.970 56.100 -0.067 0.000 0.951 1199 R CB -0.382 29.887 30.300 -0.051 0.000 0.851 1199 R HN 0.563 nan 8.270 nan 0.000 0.434 1200 S N 0.258 115.905 115.700 -0.089 0.000 2.382 1200 S HA -0.145 4.323 4.470 -0.003 0.000 0.228 1200 S C 1.760 176.318 174.600 -0.071 0.000 1.027 1200 S CA 1.222 59.382 58.200 -0.067 0.000 0.991 1200 S CB -0.168 62.999 63.200 -0.056 0.000 0.823 1200 S HN 0.379 nan 8.310 nan 0.000 0.469 1201 K N 0.600 120.941 120.400 -0.099 0.000 2.057 1201 K HA 0.037 4.355 4.320 -0.003 0.000 0.207 1201 K C 2.105 178.646 176.600 -0.098 0.000 1.049 1201 K CA 1.409 57.641 56.287 -0.091 0.000 0.931 1201 K CB -0.465 31.979 32.500 -0.094 0.000 0.714 1201 K HN 0.265 nan 8.250 nan 0.000 0.440 1202 V N 1.569 121.383 119.914 -0.167 0.000 2.548 1202 V HA -0.194 3.924 4.120 -0.003 0.000 0.249 1202 V C 1.874 177.975 176.094 0.012 0.000 1.055 1202 V CA 1.594 63.827 62.300 -0.112 0.000 1.065 1202 V CB -0.310 31.409 31.823 -0.174 0.000 0.681 1202 V HN 0.339 nan 8.190 nan 0.000 0.462 1203 Q N -0.388 119.407 119.800 -0.009 0.000 2.425 1203 Q HA 0.311 4.649 4.340 -0.003 0.000 0.204 1203 Q C 1.182 177.176 176.000 -0.011 0.000 0.933 1203 Q CA 0.536 56.348 55.803 0.015 0.000 0.939 1203 Q CB 0.436 29.176 28.738 0.004 0.000 1.044 1203 Q HN 0.697 nan 8.270 nan 0.000 0.513 1204 G N 0.000 108.786 108.800 -0.023 0.000 5.446 1204 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 1204 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1204 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 1204 G HN 0.000 nan 8.290 nan 0.000 0.925