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_E DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKVQGE 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 0.000 176.332 176.300 0.053 0.000 2.045 1080 D CA 0.000 54.027 54.000 0.045 0.000 0.868 1080 D CB 0.000 40.821 40.800 0.035 0.000 0.688 1081 S N 1.658 117.385 115.700 0.046 0.000 2.562 1081 S HA 0.631 5.104 4.470 0.005 0.000 0.275 1081 S C -2.709 171.930 174.600 0.066 0.000 1.281 1081 S CA -0.905 57.325 58.200 0.050 0.000 1.045 1081 S CB 1.179 64.402 63.200 0.038 0.000 0.962 1081 S HN 0.025 nan 8.310 nan 0.000 0.503 1082 P HA 0.117 nan 4.420 nan 0.000 0.263 1082 P C -0.867 176.501 177.300 0.112 0.000 1.175 1082 P CA -0.108 63.087 63.100 0.158 0.000 0.761 1082 P CB 0.185 31.953 31.700 0.114 0.000 0.794 1083 L N 3.634 124.927 121.223 0.116 0.000 2.358 1083 L HA 0.441 4.784 4.340 0.005 0.000 0.268 1083 L C 0.474 177.417 176.870 0.120 0.000 1.032 1083 L CA -0.133 54.705 54.840 -0.003 0.000 0.805 1083 L CB 0.711 42.593 42.059 -0.296 0.000 1.253 1083 L HN 0.302 nan 8.230 nan 0.000 0.452 1084 D N 0.284 120.720 120.400 0.060 0.000 2.269 1084 D HA 0.525 5.168 4.640 0.005 0.000 0.244 1084 D C -0.258 176.071 176.300 0.048 0.000 0.992 1084 D CA -0.406 53.641 54.000 0.077 0.000 0.894 1084 D CB 1.872 42.700 40.800 0.048 0.000 1.248 1084 D HN 0.624 nan 8.370 nan 0.000 0.468 1085 A N 1.336 124.186 122.820 0.049 0.000 2.561 1085 A HA 0.199 4.522 4.320 0.005 0.000 0.234 1085 A C 1.213 178.748 177.584 -0.081 0.000 1.055 1085 A CA 0.263 52.296 52.037 -0.007 0.000 0.756 1085 A CB -0.331 18.661 19.000 -0.013 0.000 0.986 1085 A HN 0.812 nan 8.150 nan 0.000 0.505 1086 L N -0.761 120.390 121.223 -0.122 0.000 4.937 1086 L HA -0.193 4.150 4.340 0.005 0.000 0.422 1086 L C -0.357 176.469 176.870 -0.075 0.000 1.059 1086 L CA 0.518 55.261 54.840 -0.163 0.000 1.111 1086 L CB -2.095 39.733 42.059 -0.386 0.000 2.033 1086 L HN 0.681 nan 8.230 nan 0.000 0.708 1087 D N 1.322 121.687 120.400 -0.059 0.000 2.389 1087 D HA 0.458 5.101 4.640 0.005 0.000 0.247 1087 D C 0.405 176.669 176.300 -0.060 0.000 1.128 1087 D CA 0.001 53.978 54.000 -0.038 0.000 0.884 1087 D CB 0.887 41.659 40.800 -0.046 0.000 1.194 1087 D HN 0.118 nan 8.370 nan 0.000 0.441 1088 L N 2.181 123.379 121.223 -0.041 0.000 2.367 1088 L HA 0.352 4.695 4.340 0.005 0.000 0.275 1088 L C 0.252 177.063 176.870 -0.098 0.000 1.129 1088 L CA -0.468 54.329 54.840 -0.071 0.000 0.839 1088 L CB 0.674 42.673 42.059 -0.100 0.000 1.133 1088 L HN 0.160 nan 8.230 nan 0.000 0.453 1089 V N -0.843 118.996 119.914 -0.126 0.000 3.114 1089 V HA 0.510 4.633 4.120 0.005 0.000 0.308 1089 V C -1.311 174.698 176.094 -0.141 0.000 1.168 1089 V CA -1.147 61.098 62.300 -0.091 0.000 1.015 1089 V CB 1.649 33.434 31.823 -0.063 0.000 1.050 1089 V HN 0.658 nan 8.190 nan 0.000 0.433 1090 W N 1.443 122.776 121.300 0.055 0.000 2.311 1090 W HA 0.747 5.409 4.660 0.004 0.000 0.310 1090 W C 0.368 176.947 176.519 0.099 0.000 1.274 1090 W CA 0.256 57.658 57.345 0.094 0.000 1.215 1090 W CB 1.436 30.938 29.460 0.070 0.000 1.227 1090 W HN 0.971 nan 8.180 nan 0.000 0.523 1091 A N 3.794 126.855 122.820 0.402 0.000 2.319 1091 A HA 0.592 4.915 4.320 0.005 0.000 0.310 1091 A C -1.094 176.742 177.584 0.421 0.000 1.152 1091 A CA -0.988 51.240 52.037 0.317 0.000 0.783 1091 A CB 1.053 20.151 19.000 0.163 0.000 1.184 1091 A HN 0.456 nan 8.150 nan 0.000 0.474 1092 K N 2.022 122.605 120.400 0.304 0.000 2.263 1092 K HA 0.544 4.867 4.320 0.005 0.000 0.272 1092 K C -0.409 176.343 176.600 0.254 0.000 1.033 1092 K CA -0.268 56.179 56.287 0.267 0.000 0.884 1092 K CB 0.184 32.796 32.500 0.186 0.000 1.107 1092 K HN 0.878 nan 8.250 nan 0.000 0.460 1093 C N 1.999 121.461 119.300 0.270 0.000 2.630 1093 C HA 0.650 5.113 4.460 0.005 0.000 0.346 1093 C C -0.181 174.927 174.990 0.198 0.000 1.245 1093 C CA -1.387 57.776 59.018 0.242 0.000 1.804 1093 C CB 1.073 28.981 27.740 0.280 0.000 2.279 1093 C HN 0.839 nan 8.230 nan 0.000 0.498 1094 R N 0.995 121.586 120.500 0.152 0.000 2.489 1094 R HA 0.421 4.764 4.340 0.005 0.000 0.287 1094 R C 1.301 177.616 176.300 0.024 0.000 1.053 1094 R CA 1.081 57.230 56.100 0.082 0.000 1.036 1094 R CB -0.085 30.252 30.300 0.061 0.000 0.966 1094 R HN 1.622 nan 8.270 nan 0.000 0.432 1095 G N 1.461 110.225 108.800 -0.060 0.000 2.176 1095 G HA2 -0.289 3.675 3.960 0.005 0.000 0.253 1095 G HA3 -0.289 3.675 3.960 0.005 0.000 0.253 1095 G C -0.581 174.056 174.900 -0.439 0.000 0.979 1095 G CA -0.069 44.874 45.100 -0.262 0.000 0.641 1095 G HN 0.567 nan 8.290 nan 0.000 0.530 1096 Y N 0.739 121.044 120.300 0.009 0.000 2.553 1096 Y HA 0.615 5.166 4.550 0.002 0.000 0.347 1096 Y C -2.082 173.851 175.900 0.055 0.000 1.019 1096 Y CA -2.094 56.013 58.100 0.012 0.000 1.032 1096 Y CB 2.131 40.564 38.460 -0.045 0.000 1.284 1096 Y HN -0.025 nan 8.280 nan 0.000 0.466 1097 P HA 0.115 nan 4.420 nan 0.000 0.274 1097 P C -0.575 176.880 177.300 0.258 0.000 1.246 1097 P CA -0.313 62.900 63.100 0.189 0.000 0.795 1097 P CB 0.832 32.621 31.700 0.149 0.000 1.006 1098 S N 0.516 116.343 115.700 0.212 0.000 2.573 1098 S HA -0.002 4.471 4.470 0.005 0.000 0.297 1098 S C -0.283 174.650 174.600 0.555 0.000 1.280 1098 S CA 0.647 59.053 58.200 0.343 0.000 1.061 1098 S CB -0.662 62.657 63.200 0.198 0.000 0.812 1098 S HN 0.436 nan 8.310 nan 0.000 0.500 1099 Y N 3.190 123.783 120.300 0.489 0.000 2.457 1099 Y HA 0.399 4.952 4.550 0.005 0.000 0.343 1099 Y C -2.735 173.354 175.900 0.315 0.000 0.994 1099 Y CA -2.364 55.959 58.100 0.372 0.000 1.031 1099 Y CB 1.686 40.205 38.460 0.099 0.000 1.246 1099 Y HN 0.415 nan 8.280 nan 0.000 0.449 1100 P HA 0.362 nan 4.420 nan 0.000 0.268 1100 P C -1.266 176.232 177.300 0.329 0.000 1.204 1100 P CA 0.415 63.422 63.100 -0.156 0.000 0.768 1100 P CB 0.837 32.298 31.700 -0.398 0.000 0.842 1101 A N 2.781 125.694 122.820 0.157 0.000 2.581 1101 A HA 0.724 5.047 4.320 0.005 0.000 0.290 1101 A C -2.002 175.510 177.584 -0.121 0.000 1.119 1101 A CA -0.527 51.472 52.037 -0.064 0.000 0.670 1101 A CB 0.924 19.688 19.000 -0.393 0.000 1.280 1101 A HN 0.468 nan 8.150 nan 0.000 0.425 1102 L N 0.874 121.855 121.223 -0.403 0.000 2.362 1102 L HA 0.673 5.016 4.340 0.005 0.000 0.275 1102 L C -0.814 175.869 176.870 -0.312 0.000 0.998 1102 L CA -0.404 54.234 54.840 -0.337 0.000 0.820 1102 L CB 1.180 42.918 42.059 -0.536 0.000 1.270 1102 L HN 0.597 nan 8.230 nan 0.000 0.415 1103 I N 5.637 126.084 120.570 -0.204 0.000 2.556 1103 I HA 0.215 4.388 4.170 0.005 0.000 0.284 1103 I C -0.251 175.791 176.117 -0.124 0.000 1.114 1103 I CA -0.028 61.186 61.300 -0.144 0.000 1.418 1103 I CB 0.549 38.506 38.000 -0.072 0.000 1.394 1103 I HN 0.390 nan 8.210 nan 0.000 0.552 1104 I N 4.774 125.286 120.570 -0.096 0.000 2.509 1104 I HA 0.198 4.371 4.170 0.005 0.000 0.293 1104 I C -0.238 175.858 176.117 -0.034 0.000 1.020 1104 I CA -0.525 60.742 61.300 -0.056 0.000 1.088 1104 I CB 1.840 39.865 38.000 0.042 0.000 1.267 1104 I HN 0.492 nan 8.210 nan 0.000 0.430 1105 D N 8.095 128.482 120.400 -0.021 0.000 2.338 1105 D HA 0.191 4.834 4.640 0.005 0.000 0.255 1105 D C -1.723 174.574 176.300 -0.006 0.000 1.237 1105 D CA -1.823 52.178 54.000 0.002 0.000 0.883 1105 D CB 1.622 42.422 40.800 0.001 0.000 1.087 1105 D HN 0.168 nan 8.370 nan 0.000 0.485 1106 P HA -0.065 nan 4.420 nan 0.000 0.225 1106 P C 0.245 177.556 177.300 0.019 0.000 1.148 1106 P CA 1.000 64.121 63.100 0.035 0.000 0.779 1106 P CB 0.252 32.076 31.700 0.207 0.000 0.780 1107 K N -0.681 119.731 120.400 0.020 0.000 2.498 1107 K HA 0.207 4.530 4.320 0.005 0.000 0.207 1107 K C 0.857 177.457 176.600 0.001 0.000 1.033 1107 K CA -0.289 56.003 56.287 0.009 0.000 1.138 1107 K CB -0.204 32.306 32.500 0.017 0.000 0.860 1107 K HN 0.265 nan 8.250 nan 0.000 0.490 1108 M N 0.165 119.761 119.600 -0.007 0.000 2.240 1108 M HA 0.198 4.681 4.480 0.005 0.000 0.317 1108 M C -2.242 174.052 176.300 -0.009 0.000 1.087 1108 M CA -1.345 53.950 55.300 -0.008 0.000 1.176 1108 M CB -0.590 32.000 32.600 -0.016 0.000 1.439 1108 M HN -0.271 nan 8.290 nan 0.000 0.452 1109 P HA 0.028 nan 4.420 nan 0.000 0.261 1109 P C -0.020 177.274 177.300 -0.011 0.000 1.183 1109 P CA -0.053 63.047 63.100 -0.000 0.000 0.761 1109 P CB 0.369 32.076 31.700 0.012 0.000 0.785 1110 R N 3.357 123.850 120.500 -0.011 0.000 2.193 1110 R HA -0.125 4.219 4.340 0.005 0.000 0.229 1110 R C 1.645 177.936 176.300 -0.013 0.000 1.110 1110 R CA 1.179 57.268 56.100 -0.018 0.000 0.988 1110 R CB -0.538 29.751 30.300 -0.017 0.000 0.871 1110 R HN 0.636 nan 8.270 nan 0.000 0.458 1111 E N 0.497 120.695 120.200 -0.003 0.000 2.358 1111 E HA 0.036 4.390 4.350 0.005 0.000 0.195 1111 E C 0.551 177.146 176.600 -0.008 0.000 1.010 1111 E CA 0.911 57.313 56.400 0.003 0.000 0.856 1111 E CB 0.139 29.851 29.700 0.019 0.000 0.795 1111 E HN 0.201 nan 8.360 nan 0.000 0.504 1112 G N 0.768 109.554 108.800 -0.023 0.000 2.408 1112 G HA2 0.175 4.138 3.960 0.005 0.000 0.682 1112 G HA3 0.175 4.138 3.960 0.005 0.000 0.682 1112 G C -0.628 174.229 174.900 -0.071 0.000 1.303 1112 G CA -0.331 44.727 45.100 -0.071 0.000 0.966 1112 G HN 0.409 nan 8.290 nan 0.000 0.560 1113 M N -2.038 117.458 119.600 -0.173 0.000 2.732 1113 M HA 0.839 5.322 4.480 0.005 0.000 0.272 1113 M C -1.796 174.328 176.300 -0.294 0.000 1.203 1113 M CA -0.987 54.254 55.300 -0.098 0.000 0.841 1113 M CB 1.755 34.357 32.600 0.003 0.000 1.685 1113 M HN 0.581 nan 8.290 nan 0.000 0.492 1114 F N 0.332 120.314 119.950 0.054 0.000 2.482 1114 F HA 0.518 5.048 4.527 0.006 0.000 0.331 1114 F C -0.430 175.420 175.800 0.084 0.000 1.115 1114 F CA -0.374 57.665 58.000 0.064 0.000 0.955 1114 F CB 1.416 40.444 39.000 0.046 0.000 1.136 1114 F HN 0.694 nan 8.300 nan 0.000 0.452 1115 H N 3.481 122.608 119.070 0.095 0.000 2.661 1115 H HA 0.309 4.868 4.556 0.005 0.000 0.290 1115 H C -0.352 174.965 175.328 -0.019 0.000 1.082 1115 H CA -0.677 55.333 56.048 -0.064 0.000 1.234 1115 H CB -0.343 29.362 29.762 -0.095 0.000 1.387 1115 H HN 0.508 nan 8.280 nan 0.000 0.476 1116 H N 3.585 122.561 119.070 -0.156 0.000 2.626 1116 H HA -0.180 4.379 4.556 0.005 0.000 0.317 1116 H C 1.539 176.841 175.328 -0.043 0.000 1.140 1116 H CA 1.268 57.224 56.048 -0.153 0.000 1.134 1116 H CB -1.648 27.941 29.762 -0.290 0.000 1.486 1116 H HN 1.082 nan 8.280 nan 0.000 0.417 1117 G N -1.872 107.024 108.800 0.160 0.000 2.184 1117 G HA2 -0.287 3.676 3.960 0.005 0.000 0.264 1117 G HA3 -0.287 3.676 3.960 0.005 0.000 0.264 1117 G C 0.244 175.300 174.900 0.260 0.000 0.975 1117 G CA 0.237 45.428 45.100 0.152 0.000 0.642 1117 G HN 0.584 nan 8.290 nan 0.000 0.536 1118 V N 2.245 122.303 119.914 0.240 0.000 2.370 1118 V HA 0.486 4.609 4.120 0.005 0.000 0.279 1118 V C -1.803 174.391 176.094 0.167 0.000 1.029 1118 V CA -1.789 60.624 62.300 0.189 0.000 0.870 1118 V CB 1.731 33.597 31.823 0.071 0.000 0.984 1118 V HN 0.122 nan 8.190 nan 0.000 0.451 1119 P HA 0.256 nan 4.420 nan 0.000 0.271 1119 P C -0.840 176.375 177.300 -0.140 0.000 1.220 1119 P CA -0.083 62.847 63.100 -0.283 0.000 0.768 1119 P CB 0.448 32.021 31.700 -0.211 0.000 0.848 1120 I N 5.134 125.595 120.570 -0.181 0.000 2.339 1120 I HA 0.311 4.484 4.170 0.005 0.000 0.290 1120 I C -2.150 173.917 176.117 -0.083 0.000 0.994 1120 I CA -3.233 58.013 61.300 -0.091 0.000 1.191 1120 I CB 0.769 38.732 38.000 -0.062 0.000 1.343 1120 I HN 0.113 nan 8.210 nan 0.000 0.458 1121 P HA 0.074 nan 4.420 nan 0.000 0.265 1121 P C -0.277 177.120 177.300 0.163 0.000 1.193 1121 P CA -0.071 63.053 63.100 0.040 0.000 0.765 1121 P CB 0.602 32.303 31.700 0.002 0.000 0.823 1122 V N 6.297 126.282 119.914 0.119 0.000 2.432 1122 V HA 0.219 4.342 4.120 0.005 0.000 0.275 1122 V C -1.921 174.163 176.094 -0.016 0.000 1.043 1122 V CA -1.681 60.648 62.300 0.047 0.000 0.925 1122 V CB 0.784 32.600 31.823 -0.012 0.000 0.985 1122 V HN 0.555 nan 8.190 nan 0.000 0.466 1123 P HA 0.196 nan 4.420 nan 0.000 0.267 1123 P C -2.562 174.450 177.300 -0.480 0.000 1.209 1123 P CA -1.080 61.488 63.100 -0.887 0.000 0.763 1123 P CB -0.248 30.959 31.700 -0.822 0.000 0.816 1124 P HA -0.004 nan 4.420 nan 0.000 0.266 1124 P C 1.066 178.248 177.300 -0.197 0.000 1.193 1124 P CA 0.212 63.176 63.100 -0.227 0.000 0.770 1124 P CB 0.400 31.991 31.700 -0.182 0.000 0.836 1125 L N 1.662 122.816 121.223 -0.114 0.000 2.127 1125 L HA -0.205 4.138 4.340 0.005 0.000 0.211 1125 L C 2.302 179.127 176.870 -0.075 0.000 1.089 1125 L CA 1.611 56.400 54.840 -0.086 0.000 0.757 1125 L CB -0.655 41.370 42.059 -0.057 0.000 0.899 1125 L HN 0.556 nan 8.230 nan 0.000 0.434 1126 E N 0.378 120.536 120.200 -0.070 0.000 2.150 1126 E HA -0.158 4.195 4.350 0.005 0.000 0.193 1126 E C 2.088 178.664 176.600 -0.039 0.000 0.985 1126 E CA 1.303 57.675 56.400 -0.048 0.000 0.814 1126 E CB 0.114 29.795 29.700 -0.031 0.000 0.752 1126 E HN 0.347 nan 8.360 nan 0.000 0.466 1127 V N 1.655 121.519 119.914 -0.083 0.000 2.427 1127 V HA -0.220 3.903 4.120 0.005 0.000 0.248 1127 V C 2.549 178.729 176.094 0.144 0.000 1.051 1127 V CA 1.221 63.502 62.300 -0.031 0.000 1.048 1127 V CB -0.431 31.172 31.823 -0.366 0.000 0.666 1127 V HN 0.291 nan 8.190 nan 0.000 0.456 1128 L N 0.294 121.536 121.223 0.033 0.000 2.046 1128 L HA -0.195 4.148 4.340 0.005 0.000 0.208 1128 L C 2.611 179.437 176.870 -0.074 0.000 1.077 1128 L CA 2.007 56.894 54.840 0.078 0.000 0.747 1128 L CB -0.741 41.320 42.059 0.003 0.000 0.896 1128 L HN 0.364 nan 8.230 nan 0.000 0.432 1129 K N 0.976 121.331 120.400 -0.075 0.000 2.057 1129 K HA -0.202 4.121 4.320 0.005 0.000 0.207 1129 K C 2.189 178.697 176.600 -0.153 0.000 1.049 1129 K CA 1.329 57.550 56.287 -0.109 0.000 0.931 1129 K CB -0.145 32.312 32.500 -0.071 0.000 0.714 1129 K HN 0.286 nan 8.250 nan 0.000 0.440 1130 L N 0.892 122.049 121.223 -0.110 0.000 2.079 1130 L HA -0.116 4.227 4.340 0.005 0.000 0.210 1130 L C 2.335 178.975 176.870 -0.384 0.000 1.081 1130 L CA 1.853 56.616 54.840 -0.129 0.000 0.752 1130 L CB -0.812 41.262 42.059 0.024 0.000 0.896 1130 L HN 0.511 nan 8.230 nan 0.000 0.433 1131 G N -0.785 107.569 108.800 -0.743 0.000 2.402 1131 G HA2 -0.248 3.715 3.960 0.005 0.000 0.216 1131 G HA3 -0.248 3.715 3.960 0.005 0.000 0.216 1131 G C 1.319 175.615 174.900 -1.007 0.000 1.162 1131 G CA 0.551 44.567 45.100 -1.806 0.000 0.777 1131 G HN 0.432 nan 8.290 nan 0.000 0.539 1132 E N -0.065 119.763 120.200 -0.620 0.000 2.058 1132 E HA -0.207 4.146 4.350 0.005 0.000 0.194 1132 E C 2.451 178.876 176.600 -0.292 0.000 0.997 1132 E CA 1.216 57.388 56.400 -0.380 0.000 0.801 1132 E CB -0.193 29.360 29.700 -0.246 0.000 0.746 1132 E HN 0.623 nan 8.360 nan 0.000 0.450 1133 Q N 0.580 120.226 119.800 -0.257 0.000 2.096 1133 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 1133 Q C 2.124 178.018 176.000 -0.177 0.000 0.982 1133 Q CA 1.650 57.346 55.803 -0.178 0.000 0.850 1133 Q CB -0.043 28.613 28.738 -0.136 0.000 0.901 1133 Q HN 0.303 nan 8.270 nan 0.000 0.422 1134 M N -0.368 119.089 119.600 -0.238 0.000 2.254 1134 M HA -0.093 4.391 4.480 0.005 0.000 0.265 1134 M C 2.078 178.277 176.300 -0.168 0.000 1.066 1134 M CA 1.517 56.712 55.300 -0.176 0.000 1.123 1134 M CB -0.026 32.475 32.600 -0.165 0.000 1.388 1134 M HN 0.178 nan 8.290 nan 0.000 0.425 1135 T N 0.044 114.445 114.554 -0.255 0.000 2.737 1135 T HA -0.195 4.158 4.350 0.005 0.000 0.265 1135 T C 1.759 176.384 174.700 -0.125 0.000 1.038 1135 T CA 1.355 63.336 62.100 -0.198 0.000 1.144 1135 T CB -0.217 68.490 68.868 -0.269 0.000 0.866 1135 T HN 0.448 nan 8.240 nan 0.000 0.434 1136 Q N 0.838 120.559 119.800 -0.132 0.000 2.061 1136 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 1136 Q C 2.376 178.338 176.000 -0.063 0.000 0.984 1136 Q CA 1.796 57.546 55.803 -0.089 0.000 0.846 1136 Q CB -0.047 28.637 28.738 -0.091 0.000 0.902 1136 Q HN 0.730 nan 8.270 nan 0.000 0.421 1137 E N -0.588 119.573 120.200 -0.064 0.000 2.107 1137 E HA -0.130 4.223 4.350 0.005 0.000 0.191 1137 E C 1.760 178.344 176.600 -0.026 0.000 0.982 1137 E CA 0.980 57.355 56.400 -0.040 0.000 0.809 1137 E CB -0.204 29.474 29.700 -0.036 0.000 0.756 1137 E HN 0.392 nan 8.360 nan 0.000 0.459 1138 A N 1.280 124.083 122.820 -0.028 0.000 2.067 1138 A HA 0.044 4.367 4.320 0.005 0.000 0.217 1138 A C 1.000 178.582 177.584 -0.004 0.000 1.156 1138 A CA 0.479 52.512 52.037 -0.007 0.000 0.683 1138 A CB -0.265 18.737 19.000 0.003 0.000 0.808 1138 A HN 0.147 nan 8.150 nan 0.000 0.455 1139 R N -0.590 119.900 120.500 -0.017 0.000 3.264 1139 R HA -0.156 4.187 4.340 0.005 0.000 0.251 1139 R C -0.404 175.902 176.300 0.010 0.000 0.971 1139 R CA 1.271 57.366 56.100 -0.008 0.000 0.658 1139 R CB -1.961 28.337 30.300 -0.003 0.000 1.095 1139 R HN 0.789 nan 8.270 nan 0.000 0.443 1140 E N -0.851 119.355 120.200 0.011 0.000 2.352 1140 E HA 0.148 4.501 4.350 0.005 0.000 0.280 1140 E C -1.373 175.254 176.600 0.045 0.000 0.930 1140 E CA -0.994 55.433 56.400 0.045 0.000 0.765 1140 E CB 0.967 30.698 29.700 0.052 0.000 1.219 1140 E HN 0.341 nan 8.360 nan 0.000 0.434 1141 H N 3.973 123.033 119.070 -0.016 0.000 2.929 1141 H HA 0.282 4.842 4.556 0.006 0.000 0.317 1141 H C -0.952 174.356 175.328 -0.032 0.000 1.031 1141 H CA 0.515 56.526 56.048 -0.062 0.000 1.466 1141 H CB 0.305 30.003 29.762 -0.106 0.000 1.482 1141 H HN 0.247 nan 8.280 nan 0.000 0.561 1142 L N 6.271 127.197 121.223 -0.495 0.000 2.341 1142 L HA 0.297 4.640 4.340 0.005 0.000 0.278 1142 L C -0.741 176.011 176.870 -0.198 0.000 1.005 1142 L CA -0.986 53.774 54.840 -0.133 0.000 0.818 1142 L CB 1.211 43.328 42.059 0.096 0.000 1.259 1142 L HN 0.645 nan 8.230 nan 0.000 0.418 1143 Y N 2.396 122.716 120.300 0.033 0.000 2.299 1143 Y HA 0.311 4.863 4.550 0.005 0.000 0.326 1143 Y C 0.116 175.944 175.900 -0.120 0.000 1.164 1143 Y CA -0.441 57.662 58.100 0.005 0.000 1.234 1143 Y CB 1.429 39.896 38.460 0.011 0.000 1.219 1143 Y HN 0.341 nan 8.280 nan 0.000 0.497 1144 L N 5.371 126.443 121.223 -0.253 0.000 2.265 1144 L HA 0.584 4.927 4.340 0.005 0.000 0.288 1144 L C -0.582 176.060 176.870 -0.380 0.000 1.058 1144 L CA -0.635 53.714 54.840 -0.818 0.000 0.809 1144 L CB 0.335 41.782 42.059 -1.019 0.000 1.179 1144 L HN 0.432 nan 8.230 nan 0.000 0.429 1145 V N 3.805 123.477 119.914 -0.403 0.000 2.864 1145 V HA 0.696 4.819 4.120 0.005 0.000 0.314 1145 V C -1.068 174.699 176.094 -0.545 0.000 1.073 1145 V CA -0.964 61.075 62.300 -0.435 0.000 0.956 1145 V CB 1.850 33.360 31.823 -0.521 0.000 1.023 1145 V HN 0.791 nan 8.190 nan 0.000 0.435 1146 L N 3.898 124.708 121.223 -0.689 0.000 2.319 1146 L HA 0.710 5.054 4.340 0.005 0.000 0.281 1146 L C -0.816 175.546 176.870 -0.847 0.000 1.005 1146 L CA -0.202 54.077 54.840 -0.936 0.000 0.828 1146 L CB 1.016 42.403 42.059 -1.120 0.000 1.227 1146 L HN 0.673 nan 8.230 nan 0.000 0.415 1147 F N 4.116 123.744 119.950 -0.537 0.000 2.410 1147 F HA 0.241 4.773 4.527 0.008 0.000 0.334 1147 F C 0.619 176.178 175.800 -0.402 0.000 1.134 1147 F CA 0.310 58.105 58.000 -0.342 0.000 1.227 1147 F CB 0.442 39.261 39.000 -0.302 0.000 1.194 1147 F HN 0.380 nan 8.300 nan 0.000 0.571 1148 F N 1.007 121.054 119.950 0.162 0.000 2.757 1148 F HA 0.076 4.605 4.527 0.004 0.000 0.292 1148 F C 0.719 176.617 175.800 0.163 0.000 1.204 1148 F CA -0.701 57.334 58.000 0.058 0.000 1.417 1148 F CB -1.192 37.786 39.000 -0.037 0.000 1.001 1148 F HN 0.324 nan 8.300 nan 0.000 0.508 1149 D N -1.883 118.669 120.400 0.252 0.000 2.433 1149 D HA 0.023 4.667 4.640 0.005 0.000 0.255 1149 D C 1.021 177.351 176.300 0.050 0.000 1.226 1149 D CA -0.364 53.729 54.000 0.155 0.000 1.015 1149 D CB 0.427 41.131 40.800 -0.160 0.000 1.091 1149 D HN -0.134 nan 8.370 nan 0.000 0.527 1150 N N -0.107 118.609 118.700 0.027 0.000 2.069 1150 N HA -0.143 4.600 4.740 0.005 0.000 0.191 1150 N C 1.328 176.823 175.510 -0.026 0.000 1.031 1150 N CA 1.270 54.326 53.050 0.010 0.000 0.852 1150 N CB -0.210 38.283 38.487 0.010 0.000 1.018 1150 N HN 0.473 nan 8.380 nan 0.000 0.423 1151 K N 0.181 120.548 120.400 -0.056 0.000 2.418 1151 K HA 0.142 4.465 4.320 0.005 0.000 0.195 1151 K C -0.312 176.223 176.600 -0.109 0.000 1.035 1151 K CA -0.060 56.188 56.287 -0.065 0.000 1.003 1151 K CB 0.366 32.831 32.500 -0.059 0.000 0.793 1151 K HN -0.046 nan 8.250 nan 0.000 0.494 1152 R N 1.465 121.875 120.500 -0.150 0.000 3.076 1152 R HA -0.100 4.243 4.340 0.005 0.000 0.261 1152 R C -0.414 175.659 176.300 -0.378 0.000 0.930 1152 R CA 0.955 56.890 56.100 -0.275 0.000 0.649 1152 R CB -3.001 27.122 30.300 -0.296 0.000 1.350 1152 R HN 0.522 nan 8.270 nan 0.000 0.453 1153 T N -2.698 111.700 114.554 -0.260 0.000 2.902 1153 T HA 0.677 5.030 4.350 0.005 0.000 0.280 1153 T C 0.375 174.948 174.700 -0.212 0.000 0.992 1153 T CA -0.668 61.330 62.100 -0.171 0.000 1.015 1153 T CB 1.585 70.431 68.868 -0.037 0.000 1.044 1153 T HN 0.347 nan 8.240 nan 0.000 0.520 1154 W N 0.104 121.399 121.300 -0.008 0.000 2.627 1154 W HA 0.684 5.347 4.660 0.004 0.000 0.339 1154 W C 0.209 176.684 176.519 -0.073 0.000 1.058 1154 W CA -0.667 56.591 57.345 -0.145 0.000 1.223 1154 W CB 1.638 30.990 29.460 -0.180 0.000 1.389 1154 W HN 0.527 nan 8.180 nan 0.000 0.541 1155 Q N 0.632 120.435 119.800 0.006 0.000 2.511 1155 Q HA 0.302 4.645 4.340 0.005 0.000 0.289 1155 Q C -1.908 173.986 176.000 -0.177 0.000 1.021 1155 Q CA -1.017 54.815 55.803 0.049 0.000 0.785 1155 Q CB 2.419 31.290 28.738 0.221 0.000 1.472 1155 Q HN 0.668 nan 8.270 nan 0.000 0.411 1156 W N 2.181 123.524 121.300 0.072 0.000 2.411 1156 W HA 0.660 5.323 4.660 0.004 0.000 0.317 1156 W C -0.566 175.986 176.519 0.055 0.000 1.030 1156 W CA -0.182 57.184 57.345 0.034 0.000 1.239 1156 W CB 0.930 30.389 29.460 -0.002 0.000 1.304 1156 W HN 0.263 nan 8.180 nan 0.000 0.437 1157 L N 5.910 127.291 121.223 0.263 0.000 2.388 1157 L HA 0.595 4.938 4.340 0.005 0.000 0.264 1157 L C -2.128 174.901 176.870 0.265 0.000 0.998 1157 L CA -2.354 52.620 54.840 0.223 0.000 0.817 1157 L CB 2.616 44.777 42.059 0.169 0.000 1.338 1157 L HN 0.056 nan 8.230 nan 0.000 0.414 1158 P HA 0.192 nan 4.420 nan 0.000 0.276 1158 P C 0.049 177.525 177.300 0.294 0.000 1.261 1158 P CA -0.626 62.634 63.100 0.265 0.000 0.800 1158 P CB 0.945 32.752 31.700 0.178 0.000 1.066 1159 R N 1.030 121.747 120.500 0.361 0.000 2.133 1159 R HA -0.163 4.181 4.340 0.005 0.000 0.247 1159 R C 1.820 178.197 176.300 0.127 0.000 1.151 1159 R CA 2.847 59.091 56.100 0.241 0.000 0.971 1159 R CB -1.935 28.525 30.300 0.268 0.000 0.866 1159 R HN 0.635 nan 8.270 nan 0.000 0.447 1160 T N -1.900 112.732 114.554 0.129 0.000 3.051 1160 T HA 0.027 4.380 4.350 0.005 0.000 0.269 1160 T C 1.105 175.861 174.700 0.093 0.000 1.127 1160 T CA 0.693 62.850 62.100 0.096 0.000 1.107 1160 T CB -0.034 68.886 68.868 0.088 0.000 0.898 1160 T HN 0.039 nan 8.240 nan 0.000 0.517 1161 K N 0.675 121.141 120.400 0.110 0.000 2.372 1161 K HA 0.426 4.749 4.320 0.005 0.000 0.200 1161 K C 0.017 176.689 176.600 0.119 0.000 1.022 1161 K CA -0.007 56.352 56.287 0.120 0.000 1.125 1161 K CB 0.424 33.009 32.500 0.142 0.000 0.855 1161 K HN 0.453 nan 8.250 nan 0.000 0.524 1162 L N 0.560 121.832 121.223 0.082 0.000 2.381 1162 L HA 0.542 4.885 4.340 0.005 0.000 0.268 1162 L C -0.554 176.356 176.870 0.066 0.000 0.997 1162 L CA -1.333 53.542 54.840 0.059 0.000 0.818 1162 L CB 2.387 44.408 42.059 -0.063 0.000 1.310 1162 L HN -0.276 nan 8.230 nan 0.000 0.416 1163 V N 0.775 120.766 119.914 0.129 0.000 2.808 1163 V HA 0.635 4.758 4.120 0.005 0.000 0.308 1163 V C -2.765 173.440 176.094 0.186 0.000 1.099 1163 V CA -2.286 60.098 62.300 0.139 0.000 0.920 1163 V CB 2.367 34.273 31.823 0.139 0.000 1.014 1163 V HN 0.479 nan 8.190 nan 0.000 0.425 1164 P HA 0.228 nan 4.420 nan 0.000 0.264 1164 P C -0.661 176.746 177.300 0.177 0.000 1.183 1164 P CA 0.315 63.471 63.100 0.094 0.000 0.763 1164 P CB 0.468 32.208 31.700 0.066 0.000 0.807 1165 L N 2.522 123.786 121.223 0.069 0.000 2.325 1165 L HA 0.628 4.971 4.340 0.005 0.000 0.278 1165 L C 1.063 177.955 176.870 0.037 0.000 1.023 1165 L CA 0.152 55.007 54.840 0.025 0.000 0.811 1165 L CB 0.867 42.694 42.059 -0.387 0.000 1.249 1165 L HN 0.682 nan 8.230 nan 0.000 0.431 1166 G N 2.706 111.593 108.800 0.145 0.000 2.148 1166 G HA2 -0.262 3.701 3.960 0.005 0.000 0.254 1166 G HA3 -0.262 3.701 3.960 0.005 0.000 0.254 1166 G C 0.371 175.325 174.900 0.089 0.000 0.981 1166 G CA 0.697 45.854 45.100 0.095 0.000 0.670 1166 G HN 1.072 nan 8.290 nan 0.000 0.528 1167 V N -3.829 116.151 119.914 0.110 0.000 3.048 1167 V HA 0.452 4.575 4.120 0.005 0.000 0.241 1167 V C 0.759 176.903 176.094 0.083 0.000 1.129 1167 V CA 1.115 63.464 62.300 0.081 0.000 1.128 1167 V CB 0.554 32.419 31.823 0.069 0.000 0.849 1167 V HN 0.355 nan 8.190 nan 0.000 0.475 1168 N N 1.011 119.774 118.700 0.105 0.000 2.483 1168 N HA 0.250 4.993 4.740 0.005 0.000 0.267 1168 N C 0.605 176.170 175.510 0.092 0.000 0.998 1168 N CA -0.028 53.071 53.050 0.081 0.000 0.918 1168 N CB 2.086 40.611 38.487 0.063 0.000 1.215 1168 N HN 0.467 nan 8.380 nan 0.000 0.500 1169 Q N 2.650 122.495 119.800 0.075 0.000 2.124 1169 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 1169 Q C 0.289 176.308 176.000 0.032 0.000 0.977 1169 Q CA 1.701 57.549 55.803 0.074 0.000 0.850 1169 Q CB 0.237 29.012 28.738 0.062 0.000 0.901 1169 Q HN 0.566 nan 8.270 nan 0.000 0.429 1170 D N 0.146 120.553 120.400 0.012 0.000 2.149 1170 D HA -0.131 4.512 4.640 0.005 0.000 0.201 1170 D C 1.902 178.172 176.300 -0.049 0.000 0.972 1170 D CA 0.721 54.709 54.000 -0.020 0.000 0.835 1170 D CB -0.033 40.757 40.800 -0.016 0.000 0.966 1170 D HN 0.268 nan 8.370 nan 0.000 0.476 1171 L N 1.750 122.954 121.223 -0.033 0.000 2.017 1171 L HA -0.160 4.183 4.340 0.005 0.000 0.208 1171 L C 1.458 178.244 176.870 -0.140 0.000 1.073 1171 L CA 1.882 56.675 54.840 -0.078 0.000 0.745 1171 L CB -0.668 41.375 42.059 -0.026 0.000 0.894 1171 L HN -0.193 nan 8.230 nan 0.000 0.432 1172 D N -0.149 120.252 120.400 0.003 0.000 2.104 1172 D HA -0.201 4.442 4.640 0.005 0.000 0.194 1172 D C 2.184 178.370 176.300 -0.190 0.000 0.994 1172 D CA 1.463 55.501 54.000 0.063 0.000 0.830 1172 D CB -0.062 40.870 40.800 0.220 0.000 0.959 1172 D HN 0.388 nan 8.370 nan 0.000 0.452 1173 K N 0.472 120.778 120.400 -0.157 0.000 2.097 1173 K HA -0.139 4.184 4.320 0.005 0.000 0.206 1173 K C 2.071 178.555 176.600 -0.194 0.000 1.049 1173 K CA 0.933 57.117 56.287 -0.171 0.000 0.933 1173 K CB -0.015 32.424 32.500 -0.101 0.000 0.717 1173 K HN 0.210 nan 8.250 nan 0.000 0.442 1174 E N 1.250 121.330 120.200 -0.200 0.000 2.051 1174 E HA -0.219 4.135 4.350 0.005 0.000 0.192 1174 E C 1.631 178.042 176.600 -0.316 0.000 0.991 1174 E CA 1.181 57.454 56.400 -0.212 0.000 0.799 1174 E CB 0.225 29.816 29.700 -0.182 0.000 0.748 1174 E HN 0.049 nan 8.360 nan 0.000 0.449 1175 K N 0.197 120.278 120.400 -0.531 0.000 2.103 1175 K HA -0.143 4.180 4.320 0.005 0.000 0.207 1175 K C 2.103 178.341 176.600 -0.604 0.000 1.048 1175 K CA 1.281 57.071 56.287 -0.829 0.000 0.930 1175 K CB -0.342 30.969 32.500 -1.982 0.000 0.716 1175 K HN 0.359 nan 8.250 nan 0.000 0.444 1176 M N 0.323 119.659 119.600 -0.441 0.000 2.460 1176 M HA -0.079 4.405 4.480 0.005 0.000 0.263 1176 M C 1.438 177.660 176.300 -0.131 0.000 1.071 1176 M CA 1.019 56.203 55.300 -0.193 0.000 1.096 1176 M CB 0.016 32.512 32.600 -0.174 0.000 1.408 1176 M HN 0.011 nan 8.290 nan 0.000 0.463 1177 L N -1.258 119.875 121.223 -0.151 0.000 2.628 1177 L HA 0.051 4.394 4.340 0.005 0.000 0.229 1177 L C 1.886 178.708 176.870 -0.080 0.000 1.137 1177 L CA -0.030 54.754 54.840 -0.095 0.000 0.909 1177 L CB -0.259 41.746 42.059 -0.090 0.000 1.137 1177 L HN 0.261 nan 8.230 nan 0.000 0.470 1178 E N 1.127 121.268 120.200 -0.098 0.000 2.150 1178 E HA -0.060 4.293 4.350 0.005 0.000 0.193 1178 E C 1.229 177.819 176.600 -0.017 0.000 0.985 1178 E CA 0.339 56.698 56.400 -0.068 0.000 0.814 1178 E CB 0.167 29.814 29.700 -0.088 0.000 0.752 1178 E HN 0.427 nan 8.360 nan 0.000 0.466 1179 G N 0.398 109.201 108.800 0.006 0.000 2.432 1179 G HA2 -0.102 3.861 3.960 0.005 0.000 0.239 1179 G HA3 -0.102 3.861 3.960 0.005 0.000 0.239 1179 G C 0.328 175.240 174.900 0.019 0.000 1.291 1179 G CA -0.311 44.812 45.100 0.038 0.000 0.863 1179 G HN 0.180 nan 8.290 nan 0.000 0.560 1180 R N 0.815 121.328 120.500 0.022 0.000 2.153 1180 R HA 0.052 4.395 4.340 0.005 0.000 0.218 1180 R C 0.685 176.992 176.300 0.011 0.000 1.072 1180 R CA 0.910 57.015 56.100 0.009 0.000 0.990 1180 R CB -0.007 30.295 30.300 0.004 0.000 0.889 1180 R HN 0.476 nan 8.270 nan 0.000 0.452 1181 K N -1.215 119.198 120.400 0.022 0.000 2.340 1181 K HA 0.138 4.461 4.320 0.005 0.000 0.244 1181 K C 0.842 177.458 176.600 0.028 0.000 0.973 1181 K CA -0.033 56.267 56.287 0.022 0.000 0.828 1181 K CB 1.983 34.497 32.500 0.023 0.000 1.226 1181 K HN -0.049 nan 8.250 nan 0.000 0.437 1182 S N 0.681 116.394 115.700 0.023 0.000 2.400 1182 S HA -0.226 4.247 4.470 0.005 0.000 0.232 1182 S C 1.512 176.133 174.600 0.034 0.000 1.025 1182 S CA 1.753 59.968 58.200 0.024 0.000 0.993 1182 S CB -0.436 62.775 63.200 0.019 0.000 0.808 1182 S HN 0.809 nan 8.310 nan 0.000 0.478 1183 N N 2.059 120.783 118.700 0.039 0.000 2.106 1183 N HA -0.108 4.635 4.740 0.005 0.000 0.188 1183 N C 1.743 177.293 175.510 0.068 0.000 1.029 1183 N CA 1.459 54.538 53.050 0.049 0.000 0.848 1183 N CB -0.675 37.839 38.487 0.046 0.000 1.007 1183 N HN 0.492 nan 8.380 nan 0.000 0.423 1184 I N 1.164 121.783 120.570 0.081 0.000 2.439 1184 I HA -0.040 4.133 4.170 0.005 0.000 0.251 1184 I C 2.578 178.753 176.117 0.097 0.000 1.139 1184 I CA 0.724 62.095 61.300 0.118 0.000 1.438 1184 I CB -0.272 37.821 38.000 0.155 0.000 1.085 1184 I HN 0.037 nan 8.210 nan 0.000 0.427 1185 R N 0.122 120.660 120.500 0.063 0.000 2.096 1185 R HA -0.192 4.151 4.340 0.005 0.000 0.235 1185 R C 2.339 178.658 176.300 0.032 0.000 1.127 1185 R CA 1.480 57.602 56.100 0.037 0.000 0.968 1185 R CB -0.317 29.995 30.300 0.020 0.000 0.861 1185 R HN 0.315 nan 8.270 nan 0.000 0.440 1186 K N 0.007 120.433 120.400 0.042 0.000 2.097 1186 K HA -0.107 4.216 4.320 0.005 0.000 0.205 1186 K C 2.197 178.826 176.600 0.048 0.000 1.050 1186 K CA 1.425 57.739 56.287 0.045 0.000 0.938 1186 K CB -0.069 32.459 32.500 0.046 0.000 0.718 1186 K HN 0.010 nan 8.250 nan 0.000 0.442 1187 S N 0.054 115.793 115.700 0.064 0.000 2.368 1187 S HA -0.105 4.368 4.470 0.005 0.000 0.225 1187 S C 1.889 176.479 174.600 -0.018 0.000 1.030 1187 S CA 1.299 59.551 58.200 0.087 0.000 0.999 1187 S CB -0.152 63.151 63.200 0.171 0.000 0.844 1187 S HN 0.178 nan 8.310 nan 0.000 0.459 1188 V N 1.684 121.549 119.914 -0.080 0.000 2.358 1188 V HA -0.178 3.945 4.120 0.005 0.000 0.246 1188 V C 2.656 178.656 176.094 -0.157 0.000 1.047 1188 V CA 2.085 64.216 62.300 -0.282 0.000 1.035 1188 V CB -0.821 30.947 31.823 -0.091 0.000 0.658 1188 V HN 0.553 nan 8.190 nan 0.000 0.452 1189 Q N -0.525 119.246 119.800 -0.047 0.000 2.050 1189 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 1189 Q C 2.275 178.285 176.000 0.017 0.000 0.980 1189 Q CA 1.897 57.689 55.803 -0.018 0.000 0.840 1189 Q CB -0.268 28.503 28.738 0.055 0.000 0.898 1189 Q HN 0.571 nan 8.270 nan 0.000 0.424 1190 I N 0.658 121.262 120.570 0.058 0.000 2.163 1190 I HA -0.316 3.857 4.170 0.005 0.000 0.243 1190 I C 2.415 178.536 176.117 0.006 0.000 1.085 1190 I CA 1.083 62.436 61.300 0.088 0.000 1.347 1190 I CB -0.409 37.638 38.000 0.077 0.000 1.044 1190 I HN 0.190 nan 8.210 nan 0.000 0.408 1191 A N -0.104 122.672 122.820 -0.073 0.000 1.933 1191 A HA -0.282 4.041 4.320 0.005 0.000 0.218 1191 A C 2.272 179.697 177.584 -0.266 0.000 1.175 1191 A CA 1.503 53.474 52.037 -0.111 0.000 0.628 1191 A CB -0.993 17.835 19.000 -0.286 0.000 0.814 1191 A HN 0.532 nan 8.150 nan 0.000 0.444 1192 Y N 0.433 120.473 120.300 -0.432 0.000 2.145 1192 Y HA -0.271 4.281 4.550 0.005 0.000 0.286 1192 Y C 2.558 178.144 175.900 -0.522 0.000 1.145 1192 Y CA 2.310 60.083 58.100 -0.545 0.000 1.148 1192 Y CB -0.364 37.799 38.460 -0.495 0.000 0.981 1192 Y HN 0.501 nan 8.280 nan 0.000 0.507 1193 H N -0.081 118.902 119.070 -0.145 0.000 2.421 1193 H HA -0.062 4.496 4.556 0.005 0.000 0.298 1193 H C 2.334 177.489 175.328 -0.288 0.000 1.087 1193 H CA 1.614 57.540 56.048 -0.203 0.000 1.330 1193 H CB -0.208 29.525 29.762 -0.048 0.000 1.388 1193 H HN 0.397 nan 8.280 nan 0.000 0.526 1194 R N 0.515 120.890 120.500 -0.208 0.000 2.081 1194 R HA -0.066 4.277 4.340 0.005 0.000 0.235 1194 R C 2.609 178.500 176.300 -0.683 0.000 1.131 1194 R CA 1.116 57.051 56.100 -0.274 0.000 0.960 1194 R CB -0.234 30.004 30.300 -0.105 0.000 0.856 1194 R HN 0.233 nan 8.270 nan 0.000 0.436 1195 A N 1.238 123.343 122.820 -1.193 0.000 1.883 1195 A HA -0.148 4.176 4.320 0.005 0.000 0.217 1195 A C 2.143 179.301 177.584 -0.710 0.000 1.186 1195 A CA 1.289 52.407 52.037 -1.533 0.000 0.624 1195 A CB -0.572 17.663 19.000 -1.274 0.000 0.822 1195 A HN 0.195 nan 8.150 nan 0.000 0.444 1196 L N -1.160 119.701 121.223 -0.603 0.000 2.217 1196 L HA -0.175 4.168 4.340 0.005 0.000 0.211 1196 L C 2.754 179.508 176.870 -0.194 0.000 1.107 1196 L CA 1.088 55.706 54.840 -0.371 0.000 0.783 1196 L CB -0.592 41.236 42.059 -0.385 0.000 0.919 1196 L HN 0.518 nan 8.230 nan 0.000 0.442 1197 Q N -0.762 118.934 119.800 -0.173 0.000 2.119 1197 Q HA -0.245 4.098 4.340 0.005 0.000 0.201 1197 Q C 2.059 178.037 176.000 -0.037 0.000 0.972 1197 Q CA 1.644 57.398 55.803 -0.081 0.000 0.847 1197 Q CB -0.122 28.584 28.738 -0.053 0.000 0.903 1197 Q HN 0.557 nan 8.270 nan 0.000 0.433 1198 H N 0.698 119.687 119.070 -0.134 0.000 2.326 1198 H HA -0.073 4.486 4.556 0.006 0.000 0.301 1198 H C 2.165 177.485 175.328 -0.013 0.000 1.081 1198 H CA 1.704 57.738 56.048 -0.023 0.000 1.334 1198 H CB 0.108 29.910 29.762 0.066 0.000 1.385 1198 H HN -0.002 nan 8.280 nan 0.000 0.504 1199 R N 0.058 120.573 120.500 0.025 0.000 2.105 1199 R HA -0.142 4.201 4.340 0.005 0.000 0.239 1199 R C 2.400 178.663 176.300 -0.061 0.000 1.135 1199 R CA 1.599 57.695 56.100 -0.007 0.000 0.967 1199 R CB -0.556 29.735 30.300 -0.015 0.000 0.861 1199 R HN 0.380 nan 8.270 nan 0.000 0.442 1200 S N 0.211 115.870 115.700 -0.067 0.000 2.383 1200 S HA -0.060 4.413 4.470 0.005 0.000 0.227 1200 S C 1.676 176.239 174.600 -0.062 0.000 1.026 1200 S CA 1.076 59.243 58.200 -0.056 0.000 0.981 1200 S CB 0.029 63.199 63.200 -0.049 0.000 0.818 1200 S HN 0.403 nan 8.310 nan 0.000 0.472 1201 K N 0.440 120.789 120.400 -0.084 0.000 2.097 1201 K HA 0.003 4.326 4.320 0.005 0.000 0.205 1201 K C 1.982 178.531 176.600 -0.084 0.000 1.050 1201 K CA 1.319 57.559 56.287 -0.077 0.000 0.938 1201 K CB -0.276 32.178 32.500 -0.078 0.000 0.718 1201 K HN 0.256 nan 8.250 nan 0.000 0.442 1202 V N 1.807 121.643 119.914 -0.130 0.000 2.427 1202 V HA -0.242 3.881 4.120 0.005 0.000 0.248 1202 V C 2.526 178.611 176.094 -0.015 0.000 1.051 1202 V CA 1.692 63.951 62.300 -0.067 0.000 1.048 1202 V CB -0.456 31.327 31.823 -0.067 0.000 0.666 1202 V HN 0.410 nan 8.190 nan 0.000 0.456 1203 Q N 0.189 119.970 119.800 -0.031 0.000 2.124 1203 Q HA 0.096 4.439 4.340 0.005 0.000 0.202 1203 Q C 1.307 177.272 176.000 -0.057 0.000 0.977 1203 Q CA 1.483 57.266 55.803 -0.035 0.000 0.850 1203 Q CB 0.013 28.734 28.738 -0.028 0.000 0.901 1203 Q HN 0.665 nan 8.270 nan 0.000 0.429 1204 G N 0.196 108.964 108.800 -0.053 0.000 2.508 1204 G HA2 -0.255 3.708 3.960 0.005 0.000 0.220 1204 G HA3 -0.255 3.708 3.960 0.005 0.000 0.220 1204 G C -1.044 173.829 174.900 -0.045 0.000 1.287 1204 G CA -0.061 45.006 45.100 -0.055 0.000 0.916 1204 G HN 0.455 nan 8.290 nan 0.000 0.574 1205 E N 0.000 120.173 120.200 -0.045 0.000 2.725 1205 E HA 0.000 4.353 4.350 0.005 0.000 0.291 1205 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 1205 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440