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 1f38_1_A DATA FIRST_RESID 1102 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 1102 I HA 0.000 nan 4.170 nan 0.000 0.288 1102 I C 0.000 176.187 176.117 0.116 0.000 1.063 1102 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 1102 I CB 0.000 37.861 38.000 -0.233 0.000 1.214 1103 P HA 0.286 nan 4.420 nan 0.000 0.281 1103 P C -0.252 177.205 177.300 0.261 0.000 1.249 1103 P CA -0.201 62.980 63.100 0.134 0.000 0.810 1103 P CB 1.206 32.952 31.700 0.076 0.000 1.008 1104 D N 0.802 121.318 120.400 0.193 0.000 2.172 1104 D HA -0.215 4.425 4.640 0.000 0.000 0.196 1104 D C 1.219 177.662 176.300 0.239 0.000 0.999 1104 D CA 1.820 55.928 54.000 0.179 0.000 0.856 1104 D CB -0.488 40.336 40.800 0.040 0.000 0.934 1104 D HN 0.568 nan 8.370 nan 0.000 0.453 1105 D N 0.341 120.840 120.400 0.165 0.000 2.317 1105 D HA -0.114 4.526 4.640 0.000 0.000 0.211 1105 D C 0.924 177.310 176.300 0.142 0.000 0.966 1105 D CA 0.526 54.605 54.000 0.130 0.000 0.876 1105 D CB -0.695 40.150 40.800 0.076 0.000 0.927 1105 D HN 0.209 nan 8.370 nan 0.000 0.519 1106 E N -1.009 119.280 120.200 0.148 0.000 2.359 1106 E HA 0.160 4.510 4.350 0.000 0.000 0.187 1106 E C -0.675 175.924 176.600 -0.002 0.000 1.081 1106 E CA -0.285 56.155 56.400 0.067 0.000 0.929 1106 E CB -0.048 29.676 29.700 0.040 0.000 1.086 1106 E HN 0.242 nan 8.360 nan 0.000 0.462 1107 F N 0.165 120.165 119.950 0.083 0.000 2.522 1107 F HA 0.422 4.949 4.527 -0.000 0.000 0.324 1107 F C 0.243 176.079 175.800 0.060 0.000 1.077 1107 F CA -0.992 57.057 58.000 0.082 0.000 0.944 1107 F CB 1.214 40.231 39.000 0.028 0.000 1.175 1107 F HN -0.185 nan 8.300 nan 0.000 0.468 1108 I N 3.010 123.728 120.570 0.247 0.000 2.342 1108 I HA 0.245 4.415 4.170 0.000 0.000 0.291 1108 I C -0.279 175.923 176.117 0.142 0.000 1.010 1108 I CA -0.416 60.970 61.300 0.144 0.000 1.308 1108 I CB 1.081 39.138 38.000 0.095 0.000 1.400 1108 I HN 0.497 nan 8.210 nan 0.000 0.488 1109 K N 4.699 125.157 120.400 0.097 0.000 2.106 1109 K HA 0.423 4.743 4.320 0.000 0.000 0.246 1109 K C -0.361 176.267 176.600 0.047 0.000 0.987 1109 K CA -0.767 55.560 56.287 0.067 0.000 0.904 1109 K CB 0.953 33.483 32.500 0.049 0.000 1.071 1109 K HN 0.472 nan 8.250 nan 0.000 0.453 1110 N N 1.125 119.845 118.700 0.033 0.000 2.336 1110 N HA 0.235 4.975 4.740 0.000 0.000 0.290 1110 N C -2.515 173.005 175.510 0.017 0.000 1.058 1110 N CA -1.764 51.301 53.050 0.025 0.000 0.865 1110 N CB 1.987 40.490 38.487 0.026 0.000 1.581 1110 N HN 0.129 nan 8.380 nan 0.000 0.480 1111 P HA -0.132 nan 4.420 nan 0.000 0.215 1111 P C 1.272 178.576 177.300 0.007 0.000 1.157 1111 P CA 1.722 64.828 63.100 0.009 0.000 0.874 1111 P CB 0.244 31.950 31.700 0.009 0.000 0.790 1112 S N -1.795 113.910 115.700 0.008 0.000 2.481 1112 S HA -0.009 4.461 4.470 0.000 0.000 0.231 1112 S C 0.836 175.439 174.600 0.005 0.000 0.996 1112 S CA 0.336 58.540 58.200 0.006 0.000 0.942 1112 S CB -1.002 62.202 63.200 0.007 0.000 0.768 1112 S HN -0.113 nan 8.310 nan 0.000 0.520 1113 V N 4.981 124.899 119.914 0.006 0.000 2.370 1113 V HA 0.417 4.537 4.120 0.000 0.000 0.279 1113 V C -2.021 174.070 176.094 -0.005 0.000 1.029 1113 V CA -2.130 60.172 62.300 0.003 0.000 0.870 1113 V CB 1.110 32.938 31.823 0.010 0.000 0.984 1113 V HN 0.295 nan 8.190 nan 0.000 0.451 1114 P HA 0.562 nan 4.420 nan 0.000 0.276 1114 P C 0.195 177.470 177.300 -0.042 0.000 1.244 1114 P CA 0.488 63.574 63.100 -0.023 0.000 0.801 1114 P CB 1.517 33.204 31.700 -0.021 0.000 1.006 1115 G N 0.905 109.669 108.800 -0.059 0.000 2.422 1115 G HA2 -0.016 3.944 3.960 0.000 0.000 0.607 1115 G HA3 -0.016 3.944 3.960 0.000 0.000 0.607 1115 G C -3.201 171.625 174.900 -0.122 0.000 1.270 1115 G CA -0.869 44.167 45.100 -0.106 0.000 0.992 1115 G HN 0.514 nan 8.290 nan 0.000 0.499 1116 P HA 0.425 nan 4.420 nan 0.000 0.272 1116 P C 0.438 177.573 177.300 -0.275 0.000 1.230 1116 P CA -0.049 62.808 63.100 -0.405 0.000 0.788 1116 P CB 0.264 31.433 31.700 -0.886 0.000 0.949 1117 T N 0.892 115.294 114.554 -0.252 0.000 2.940 1117 T HA 0.317 4.667 4.350 0.000 0.000 0.309 1117 T C 0.828 175.438 174.700 -0.151 0.000 1.056 1117 T CA -0.085 61.921 62.100 -0.157 0.000 1.137 1117 T CB 0.156 68.949 68.868 -0.125 0.000 0.976 1117 T HN 0.557 nan 8.240 nan 0.000 0.547 1121 V N 1.234 121.128 119.914 -0.032 0.000 2.407 1121 V HA -0.093 4.027 4.120 0.000 0.000 0.245 1121 V C 2.096 178.165 176.094 -0.042 0.000 1.041 1121 V CA 1.895 64.174 62.300 -0.036 0.000 1.040 1121 V CB -0.318 31.482 31.823 -0.038 0.000 0.671 1121 V HN 0.151 nan 8.190 nan 0.000 0.455 1122 R N -0.757 119.715 120.500 -0.046 0.000 2.091 1122 R HA -0.230 4.110 4.340 0.000 0.000 0.238 1122 R C 2.435 178.715 176.300 -0.034 0.000 1.136 1122 R CA 1.847 57.921 56.100 -0.043 0.000 0.959 1122 R CB -1.026 29.248 30.300 -0.043 0.000 0.856 1122 R HN 0.549 nan 8.270 nan 0.000 0.437 1123 C N 0.823 120.106 119.300 -0.028 0.000 2.398 1123 C HA -0.140 4.320 4.460 0.000 0.000 0.276 1123 C C 2.574 177.540 174.990 -0.040 0.000 1.222 1123 C CA 0.892 59.894 59.018 -0.026 0.000 1.746 1123 C CB -0.974 26.754 27.740 -0.020 0.000 2.039 1123 C HN 0.468 nan 8.230 nan 0.000 0.470 1124 L N 0.720 121.914 121.223 -0.048 0.000 2.093 1124 L HA 0.201 4.541 4.340 0.000 0.000 0.208 1124 L C 1.340 178.156 176.870 -0.090 0.000 1.085 1124 L CA 1.338 56.136 54.840 -0.069 0.000 0.755 1124 L CB -0.684 41.333 42.059 -0.069 0.000 0.904 1124 L HN 0.332 nan 8.230 nan 0.000 0.435 1128 L N 1.662 122.796 121.223 -0.148 0.000 2.156 1128 L HA 0.053 4.393 4.340 0.000 0.000 0.208 1128 L C 2.696 179.498 176.870 -0.114 0.000 1.095 1128 L CA 1.746 56.467 54.840 -0.199 0.000 0.770 1128 L CB -0.502 41.351 42.059 -0.345 0.000 0.914 1128 L HN 0.494 nan 8.230 nan 0.000 0.439 1129 A N -0.476 122.295 122.820 -0.081 0.000 1.968 1129 A HA -0.144 4.177 4.320 0.000 0.000 0.217 1129 A C 0.922 178.489 177.584 -0.029 0.000 1.169 1129 A CA 0.501 52.511 52.037 -0.045 0.000 0.638 1129 A CB -0.220 18.760 19.000 -0.034 0.000 0.812 1129 A HN 0.514 nan 8.150 nan 0.000 0.446 1130 E N -1.044 119.136 120.200 -0.032 0.000 2.240 1130 E HA -0.137 4.213 4.350 0.000 0.000 0.194 1130 E C -2.354 174.240 176.600 -0.009 0.000 1.385 1130 E CA 0.192 56.580 56.400 -0.020 0.000 0.686 1130 E CB -1.752 27.939 29.700 -0.014 0.000 1.125 1130 E HN 0.484 nan 8.360 nan 0.000 0.359 1131 P HA 0.151 nan 4.420 nan 0.000 0.268 1131 P C 0.247 177.547 177.300 0.001 0.000 1.204 1131 P CA 0.201 63.300 63.100 -0.002 0.000 0.768 1131 P CB 1.030 32.727 31.700 -0.004 0.000 0.842 1132 G N 1.661 110.464 108.800 0.006 0.000 2.519 1132 G HA2 0.253 4.213 3.960 0.000 0.000 0.307 1132 G HA3 0.253 4.213 3.960 0.000 0.000 0.307 1132 G C 0.332 175.237 174.900 0.008 0.000 1.266 1132 G CA -0.698 44.406 45.100 0.007 0.000 0.970 1132 G HN 0.255 nan 8.290 nan 0.000 0.481 1133 K N 0.311 120.715 120.400 0.007 0.000 2.442 1133 K HA -0.034 4.286 4.320 0.000 0.000 0.198 1133 K C 0.746 177.352 176.600 0.011 0.000 1.042 1133 K CA 0.585 56.877 56.287 0.007 0.000 0.958 1133 K CB 0.220 32.722 32.500 0.005 0.000 0.766 1133 K HN 0.359 nan 8.250 nan 0.000 0.474 1134 N N 1.039 119.747 118.700 0.014 0.000 2.203 1134 N HA 0.021 4.761 4.740 0.000 0.000 0.207 1134 N C -0.460 175.066 175.510 0.025 0.000 1.130 1134 N CA 0.162 53.223 53.050 0.018 0.000 0.861 1134 N CB 0.583 39.080 38.487 0.016 0.000 1.005 1134 N HN 0.105 nan 8.380 nan 0.000 0.507 1135 D N 0.765 121.180 120.400 0.026 0.000 2.313 1135 D HA 0.188 4.828 4.640 0.000 0.000 0.247 1135 D C 0.101 176.431 176.300 0.050 0.000 1.094 1135 D CA 0.026 54.046 54.000 0.034 0.000 0.925 1135 D CB 2.376 43.193 40.800 0.027 0.000 1.188 1135 D HN -0.253 nan 8.370 nan 0.000 0.430 1136 V N 1.297 121.251 119.914 0.067 0.000 2.409 1136 V HA 0.626 4.746 4.120 0.000 0.000 0.291 1136 V C 0.130 176.291 176.094 0.111 0.000 1.020 1136 V CA -0.620 61.749 62.300 0.116 0.000 0.848 1136 V CB 1.296 33.203 31.823 0.141 0.000 0.990 1136 V HN 0.681 nan 8.190 nan 0.000 0.430 1137 A N 4.267 127.168 122.820 0.135 0.000 2.384 1137 A HA 0.938 5.258 4.320 0.000 0.000 0.312 1137 A C -1.031 176.656 177.584 0.172 0.000 1.113 1137 A CA -0.738 51.365 52.037 0.109 0.000 0.779 1137 A CB 2.188 21.226 19.000 0.064 0.000 1.307 1137 A HN 0.940 nan 8.150 nan 0.000 0.436 1138 V N 0.899 120.880 119.914 0.113 0.000 2.638 1138 V HA 0.613 4.733 4.120 0.000 0.000 0.306 1138 V C -1.757 174.378 176.094 0.068 0.000 1.052 1138 V CA -0.482 61.891 62.300 0.121 0.000 0.885 1138 V CB 1.896 33.760 31.823 0.068 0.000 0.999 1138 V HN 0.945 nan 8.190 nan 0.000 0.424 1139 D N 5.012 125.452 120.400 0.067 0.000 2.464 1139 D HA 0.368 5.009 4.640 0.000 0.000 0.243 1139 D C -0.545 175.774 176.300 0.033 0.000 1.104 1139 D CA -0.115 53.907 54.000 0.037 0.000 0.883 1139 D CB 1.472 42.290 40.800 0.030 0.000 1.050 1139 D HN 0.371 nan 8.370 nan 0.000 0.524 1140 V N 3.056 122.983 119.914 0.021 0.000 2.439 1140 V HA 0.538 4.658 4.120 0.000 0.000 0.271 1140 V C 1.329 177.428 176.094 0.009 0.000 1.040 1140 V CA 0.156 62.466 62.300 0.017 0.000 1.002 1140 V CB 0.684 32.512 31.823 0.009 0.000 1.000 1140 V HN 0.845 nan 8.190 nan 0.000 0.477 1141 G N 3.650 112.457 108.800 0.012 0.000 2.452 1141 G HA2 -0.215 3.745 3.960 0.000 0.000 0.275 1141 G HA3 -0.215 3.745 3.960 0.000 0.000 0.275 1141 G C 0.635 175.536 174.900 0.002 0.000 1.131 1141 G CA 0.036 45.139 45.100 0.005 0.000 1.031 1141 G HN 1.386 nan 8.290 nan 0.000 0.511 1142 C N -0.433 118.873 119.300 0.009 0.000 2.419 1142 C HA 0.429 4.889 4.460 0.000 0.000 0.283 1142 C C 2.834 177.823 174.990 -0.003 0.000 1.373 1142 C CA 0.901 59.923 59.018 0.007 0.000 1.781 1142 C CB -1.274 26.478 27.740 0.021 0.000 1.886 1142 C HN 2.528 nan 8.230 nan 0.000 0.520 1143 G N 1.249 110.047 108.800 -0.002 0.000 2.651 1143 G HA2 -0.385 3.575 3.960 0.000 0.000 0.315 1143 G HA3 -0.385 3.575 3.960 0.000 0.000 0.315 1143 G C 0.889 175.789 174.900 -0.000 0.000 1.258 1143 G CA 1.506 46.601 45.100 -0.009 0.000 1.002 1143 G HN 0.562 nan 8.290 nan 0.000 0.551 1144 T N 1.543 116.083 114.554 -0.023 0.000 2.977 1144 T HA 0.291 4.641 4.350 0.000 0.000 0.271 1144 T C 2.161 176.895 174.700 0.058 0.000 1.105 1144 T CA 2.426 64.529 62.100 0.004 0.000 1.116 1144 T CB -0.508 68.320 68.868 -0.066 0.000 0.878 1144 T HN 2.434 nan 8.240 nan 0.000 0.509 1145 G N 0.047 108.857 108.800 0.017 0.000 2.163 1145 G HA2 -0.166 3.794 3.960 0.000 0.000 0.213 1145 G HA3 -0.166 3.794 3.960 0.000 0.000 0.213 1145 G C 1.017 175.974 174.900 0.095 0.000 0.991 1145 G CA 0.185 45.330 45.100 0.075 0.000 0.653 1145 G HN 0.620 nan 8.290 nan 0.000 0.518 1146 G N 0.371 109.123 108.800 -0.079 0.000 2.491 1146 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 1146 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 1146 G C 1.819 176.725 174.900 0.010 0.000 1.180 1146 G CA 2.347 47.365 45.100 -0.137 0.000 0.774 1146 G HN 1.014 nan 8.290 nan 0.000 0.562 1147 V N 0.813 120.712 119.914 -0.025 0.000 2.358 1147 V HA -0.170 3.950 4.120 0.000 0.000 0.246 1147 V C 3.166 179.270 176.094 0.018 0.000 1.047 1147 V CA 2.323 64.618 62.300 -0.007 0.000 1.035 1147 V CB -0.934 30.878 31.823 -0.019 0.000 0.658 1147 V HN 0.409 nan 8.190 nan 0.000 0.452 1148 T N 0.496 115.066 114.554 0.028 0.000 2.684 1148 T HA -0.154 4.196 4.350 0.000 0.000 0.267 1148 T C 1.945 176.668 174.700 0.039 0.000 1.036 1148 T CA 1.312 63.432 62.100 0.032 0.000 1.148 1148 T CB -0.266 68.624 68.868 0.037 0.000 0.863 1148 T HN 0.136 nan 8.240 nan 0.000 0.436 1149 L N 1.245 122.510 121.223 0.070 0.000 1.989 1149 L HA -0.099 4.241 4.340 0.000 0.000 0.211 1149 L C 2.709 179.597 176.870 0.029 0.000 1.071 1149 L CA 1.862 56.736 54.840 0.057 0.000 0.749 1149 L CB -1.078 41.033 42.059 0.088 0.000 0.890 1149 L HN 0.314 nan 8.230 nan 0.000 0.431 1150 E N -0.116 120.107 120.200 0.038 0.000 2.077 1150 E HA -0.188 4.163 4.350 0.000 0.000 0.193 1150 E C 2.380 178.985 176.600 0.008 0.000 0.989 1150 E CA 0.884 57.295 56.400 0.018 0.000 0.800 1150 E CB -0.360 29.350 29.700 0.017 0.000 0.746 1150 E HN 0.457 nan 8.360 nan 0.000 0.452 1151 L N 0.616 121.845 121.223 0.010 0.000 2.093 1151 L HA -0.111 4.229 4.340 0.000 0.000 0.208 1151 L C 2.560 179.431 176.870 0.003 0.000 1.085 1151 L CA 0.887 55.730 54.840 0.006 0.000 0.755 1151 L CB -0.552 41.513 42.059 0.010 0.000 0.904 1151 L HN 0.061 nan 8.230 nan 0.000 0.435 1152 A N 0.451 123.272 122.820 0.003 0.000 1.903 1152 A HA -0.238 4.082 4.320 0.000 0.000 0.219 1152 A C 2.246 179.826 177.584 -0.006 0.000 1.191 1152 A CA 2.113 54.147 52.037 -0.005 0.000 0.638 1152 A CB -1.329 17.671 19.000 -0.001 0.000 0.823 1152 A HN 0.469 nan 8.150 nan 0.000 0.451 1153 G N -1.921 106.878 108.800 -0.002 0.000 2.848 1153 G HA2 0.079 4.039 3.960 0.000 0.000 0.208 1153 G HA3 0.079 4.039 3.960 0.000 0.000 0.208 1153 G C 1.449 176.347 174.900 -0.003 0.000 1.152 1153 G CA 0.546 45.644 45.100 -0.003 0.000 0.789 1153 G HN 0.586 nan 8.290 nan 0.000 0.531 1154 R N -0.856 119.642 120.500 -0.002 0.000 2.469 1154 R HA 0.249 4.589 4.340 0.000 0.000 0.250 1154 R C 0.343 176.644 176.300 0.001 0.000 0.909 1154 R CA 0.142 56.241 56.100 -0.001 0.000 1.050 1154 R CB 0.972 31.271 30.300 -0.002 0.000 1.256 1154 R HN 0.317 nan 8.270 nan 0.000 0.550 1155 V N -2.035 117.880 119.914 0.002 0.000 3.166 1155 V HA 0.426 4.546 4.120 0.000 0.000 0.317 1155 V C 1.026 177.121 176.094 0.003 0.000 1.136 1155 V CA -1.028 61.276 62.300 0.007 0.000 1.035 1155 V CB 2.196 34.028 31.823 0.015 0.000 1.110 1155 V HN -0.065 nan 8.190 nan 0.000 0.450 1156 R N 0.234 120.740 120.500 0.010 0.000 2.061 1156 R HA 0.130 4.470 4.340 0.000 0.000 0.230 1156 R C 0.904 177.199 176.300 -0.007 0.000 1.140 1156 R CA 1.232 57.336 56.100 0.007 0.000 0.940 1156 R CB 0.068 30.380 30.300 0.020 0.000 0.839 1156 R HN 0.773 nan 8.270 nan 0.000 0.429 1157 R N -0.419 120.084 120.500 0.005 0.000 2.628 1157 R HA 0.409 4.749 4.340 0.000 0.000 0.288 1157 R C -1.886 174.387 176.300 -0.046 0.000 0.980 1157 R CA -0.622 55.449 56.100 -0.048 0.000 0.891 1157 R CB 2.316 32.614 30.300 -0.003 0.000 1.188 1157 R HN 0.037 nan 8.270 nan 0.000 0.450 1158 V N 4.833 124.647 119.914 -0.166 0.000 2.540 1158 V HA 0.465 4.585 4.120 0.000 0.000 0.302 1158 V C -1.174 174.762 176.094 -0.263 0.000 1.035 1158 V CA -0.752 61.490 62.300 -0.096 0.000 0.873 1158 V CB 1.636 33.429 31.823 -0.051 0.000 0.992 1158 V HN 0.652 nan 8.190 nan 0.000 0.428 1159 Y N 2.801 123.105 120.300 0.008 0.000 2.402 1159 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 1159 Y C 0.501 176.405 175.900 0.008 0.000 0.960 1159 Y CA -0.467 57.638 58.100 0.008 0.000 1.228 1159 Y CB 1.728 40.192 38.460 0.007 0.000 1.120 1159 Y HN 0.728 nan 8.280 nan 0.000 0.491 1160 A N 5.418 128.292 122.820 0.091 0.000 2.290 1160 A HA 0.826 5.146 4.320 0.000 0.000 0.310 1160 A C -0.592 177.032 177.584 0.066 0.000 1.202 1160 A CA -0.483 51.593 52.037 0.064 0.000 0.837 1160 A CB 0.267 19.287 19.000 0.033 0.000 1.139 1160 A HN 0.770 nan 8.150 nan 0.000 0.509 1161 I N 1.501 122.104 120.570 0.055 0.000 2.689 1161 I HA 0.538 4.708 4.170 0.000 0.000 0.299 1161 I C -1.031 175.104 176.117 0.029 0.000 1.059 1161 I CA -0.602 60.724 61.300 0.044 0.000 1.055 1161 I CB 2.485 40.510 38.000 0.043 0.000 1.243 1161 I HN 0.585 nan 8.210 nan 0.000 0.425 1162 D N 2.941 123.357 120.400 0.025 0.000 2.812 1162 D HA 0.213 4.854 4.640 0.000 0.000 0.210 1162 D C 0.196 176.506 176.300 0.017 0.000 1.260 1162 D CA -0.522 53.489 54.000 0.018 0.000 0.817 1162 D CB 2.075 42.885 40.800 0.017 0.000 1.694 1162 D HN 0.460 nan 8.370 nan 0.000 0.530 1163 R N 0.970 121.478 120.500 0.013 0.000 2.081 1163 R HA -0.068 4.272 4.340 0.000 0.000 0.235 1163 R C 0.891 177.198 176.300 0.012 0.000 1.131 1163 R CA 0.532 56.639 56.100 0.012 0.000 0.960 1163 R CB -0.125 30.181 30.300 0.010 0.000 0.856 1163 R HN 0.228 nan 8.270 nan 0.000 0.436 1164 N N 1.879 120.585 118.700 0.011 0.000 2.416 1164 N HA -0.003 4.737 4.740 0.000 0.000 0.265 1164 N C -1.683 173.835 175.510 0.013 0.000 1.195 1164 N CA -1.668 51.389 53.050 0.011 0.000 0.943 1164 N CB 1.193 39.686 38.487 0.009 0.000 1.115 1164 N HN -0.041 nan 8.380 nan 0.000 0.481 1165 P HA -0.142 nan 4.420 nan 0.000 0.217 1165 P C 0.528 177.837 177.300 0.016 0.000 1.150 1165 P CA 1.126 64.234 63.100 0.014 0.000 0.832 1165 P CB 0.492 32.199 31.700 0.013 0.000 0.787 1166 E N 0.408 120.617 120.200 0.015 0.000 2.118 1166 E HA -0.158 4.192 4.350 0.000 0.000 0.195 1166 E C 2.188 178.800 176.600 0.020 0.000 0.992 1166 E CA 1.439 57.849 56.400 0.017 0.000 0.804 1166 E CB -0.726 28.983 29.700 0.014 0.000 0.741 1166 E HN 0.258 nan 8.360 nan 0.000 0.458 1167 A N 1.888 124.719 122.820 0.019 0.000 1.855 1167 A HA -0.151 4.169 4.320 0.000 0.000 0.215 1167 A C 2.252 179.852 177.584 0.026 0.000 1.191 1167 A CA 0.996 53.046 52.037 0.021 0.000 0.613 1167 A CB -0.481 18.528 19.000 0.015 0.000 0.829 1167 A HN 0.104 nan 8.150 nan 0.000 0.442 1168 I N 0.117 120.701 120.570 0.024 0.000 2.248 1168 I HA -0.209 3.961 4.170 0.000 0.000 0.248 1168 I C 2.768 178.901 176.117 0.027 0.000 1.107 1168 I CA 2.006 63.321 61.300 0.025 0.000 1.373 1168 I CB -1.234 36.779 38.000 0.022 0.000 1.055 1168 I HN 0.443 nan 8.210 nan 0.000 0.418 1169 S N 0.284 116.000 115.700 0.025 0.000 2.345 1169 S HA -0.154 4.316 4.470 0.000 0.000 0.220 1169 S C 2.065 176.685 174.600 0.035 0.000 1.031 1169 S CA 2.187 60.402 58.200 0.025 0.000 0.996 1169 S CB -0.234 62.978 63.200 0.021 0.000 0.882 1169 S HN 0.485 nan 8.310 nan 0.000 0.445 1170 T N 1.293 115.871 114.554 0.041 0.000 2.788 1170 T HA -0.078 4.272 4.350 0.000 0.000 0.268 1170 T C 1.893 176.641 174.700 0.079 0.000 1.044 1170 T CA 1.844 63.980 62.100 0.059 0.000 1.139 1170 T CB -0.913 67.991 68.868 0.060 0.000 0.867 1170 T HN 0.482 nan 8.240 nan 0.000 0.454 1171 T N 1.265 115.860 114.554 0.069 0.000 2.708 1171 T HA -0.032 4.318 4.350 0.000 0.000 0.266 1171 T C 1.124 175.866 174.700 0.069 0.000 1.037 1171 T CA 0.925 63.074 62.100 0.081 0.000 1.146 1171 T CB -0.195 68.708 68.868 0.059 0.000 0.865 1171 T HN 0.438 nan 8.240 nan 0.000 0.435 1175 L N 2.042 123.322 121.223 0.095 0.000 2.083 1175 L HA -0.091 4.249 4.340 0.000 0.000 0.209 1175 L C 2.286 179.182 176.870 0.043 0.000 1.083 1175 L CA 1.574 56.456 54.840 0.070 0.000 0.752 1175 L CB -0.164 41.920 42.059 0.041 0.000 0.899 1175 L HN 0.194 nan 8.230 nan 0.000 0.433 1176 Q N -0.577 119.230 119.800 0.011 0.000 1.990 1176 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 1176 Q C 2.173 178.120 176.000 -0.088 0.000 0.980 1176 Q CA 0.960 56.746 55.803 -0.028 0.000 0.832 1176 Q CB -0.108 28.612 28.738 -0.029 0.000 0.897 1176 Q HN 0.315 nan 8.270 nan 0.000 0.427 1177 R N 0.467 120.874 120.500 -0.155 0.000 2.261 1177 R HA -0.125 4.215 4.340 0.000 0.000 0.236 1177 R C 1.189 177.134 176.300 -0.592 0.000 1.141 1177 R CA 1.229 57.113 56.100 -0.361 0.000 1.001 1177 R CB -0.589 29.434 30.300 -0.463 0.000 0.866 1177 R HN 0.521 nan 8.270 nan 0.000 0.468 1178 H N -1.407 117.607 119.070 -0.093 0.000 2.755 1178 H HA 0.223 4.779 4.556 0.000 0.000 0.273 1178 H C 0.720 176.011 175.328 -0.063 0.000 1.055 1178 H CA 0.479 56.470 56.048 -0.095 0.000 1.191 1178 H CB 0.830 30.510 29.762 -0.137 0.000 1.536 1178 H HN 0.330 nan 8.280 nan 0.000 0.529 1179 G N 1.639 110.438 108.800 -0.003 0.000 2.256 1179 G HA2 -0.241 3.720 3.960 0.000 0.000 0.272 1179 G HA3 -0.241 3.720 3.960 0.000 0.000 0.272 1179 G C -0.230 174.675 174.900 0.008 0.000 1.076 1179 G CA 0.368 45.464 45.100 -0.006 0.000 0.882 1179 G HN 0.239 nan 8.290 nan 0.000 0.497 1180 L N -2.093 119.141 121.223 0.018 0.000 2.250 1180 L HA 0.906 5.246 4.340 0.000 0.000 0.252 1180 L C 1.402 178.274 176.870 0.004 0.000 1.054 1180 L CA -0.356 54.491 54.840 0.011 0.000 0.856 1180 L CB 1.939 44.010 42.059 0.019 0.000 1.443 1180 L HN 0.980 nan 8.230 nan 0.000 0.427 1181 G N -1.043 107.753 108.800 -0.006 0.000 2.205 1181 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 1181 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 1181 G C 0.373 175.255 174.900 -0.029 0.000 1.004 1181 G CA 0.158 45.249 45.100 -0.015 0.000 0.670 1181 G HN 0.653 nan 8.290 nan 0.000 0.496 1182 D N 1.389 121.772 120.400 -0.028 0.000 2.149 1182 D HA -0.084 4.556 4.640 0.000 0.000 0.201 1182 D C 1.908 178.178 176.300 -0.050 0.000 0.972 1182 D CA 1.324 55.304 54.000 -0.033 0.000 0.835 1182 D CB -0.159 40.626 40.800 -0.024 0.000 0.966 1182 D HN 0.588 nan 8.370 nan 0.000 0.476 1183 N N 1.013 119.679 118.700 -0.057 0.000 2.370 1183 N HA -0.020 4.720 4.740 0.000 0.000 0.198 1183 N C -0.137 175.292 175.510 -0.136 0.000 1.156 1183 N CA 0.034 53.033 53.050 -0.084 0.000 0.839 1183 N CB 0.319 38.769 38.487 -0.061 0.000 0.989 1183 N HN -0.035 nan 8.380 nan 0.000 0.468 1184 V N 0.972 120.815 119.914 -0.119 0.000 2.370 1184 V HA 0.272 4.392 4.120 0.000 0.000 0.283 1184 V C -0.006 175.994 176.094 -0.158 0.000 1.023 1184 V CA -0.604 61.611 62.300 -0.142 0.000 0.857 1184 V CB 1.404 33.184 31.823 -0.072 0.000 0.985 1184 V HN 0.059 nan 8.190 nan 0.000 0.443 1185 T N 7.151 121.555 114.554 -0.251 0.000 2.738 1185 T HA 0.541 4.891 4.350 0.000 0.000 0.298 1185 T C 0.130 174.798 174.700 -0.052 0.000 0.962 1185 T CA -0.115 61.885 62.100 -0.167 0.000 0.972 1185 T CB 0.245 68.963 68.868 -0.250 0.000 0.928 1185 T HN 0.327 nan 8.240 nan 0.000 0.474 1189 G N 2.779 111.591 108.800 0.019 0.000 2.315 1189 G HA2 -0.016 3.944 3.960 0.000 0.000 0.296 1189 G HA3 -0.016 3.944 3.960 0.000 0.000 0.296 1189 G C -1.557 173.352 174.900 0.015 0.000 1.289 1189 G CA -0.421 44.689 45.100 0.017 0.000 0.996 1189 G HN 0.549 nan 8.290 nan 0.000 0.487 1190 D N 0.724 121.132 120.400 0.013 0.000 2.325 1190 D HA 0.613 5.253 4.640 0.000 0.000 0.251 1190 D C 1.473 177.779 176.300 0.011 0.000 1.196 1190 D CA 1.099 55.106 54.000 0.011 0.000 0.866 1190 D CB 1.245 42.050 40.800 0.009 0.000 1.101 1190 D HN 0.901 nan 8.370 nan 0.000 0.476 1191 A N 5.837 128.664 122.820 0.011 0.000 1.881 1191 A HA -0.180 4.140 4.320 0.000 0.000 0.219 1191 A C -0.424 177.163 177.584 0.005 0.000 1.215 1191 A CA 1.477 53.520 52.037 0.009 0.000 0.648 1191 A CB -1.604 17.401 19.000 0.008 0.000 0.832 1191 A HN 0.604 nan 8.150 nan 0.000 0.455 1192 P HA -0.183 nan 4.420 nan 0.000 0.215 1192 P C 1.168 178.467 177.300 -0.002 0.000 1.157 1192 P CA 1.765 64.866 63.100 0.000 0.000 0.874 1192 P CB -0.129 31.573 31.700 0.002 0.000 0.790 1193 E N -0.544 119.657 120.200 0.001 0.000 2.072 1193 E HA -0.102 4.249 4.350 0.000 0.000 0.191 1193 E C 2.137 178.736 176.600 -0.001 0.000 0.985 1193 E CA 1.155 57.556 56.400 0.001 0.000 0.801 1193 E CB -0.651 29.051 29.700 0.004 0.000 0.750 1193 E HN 0.154 nan 8.360 nan 0.000 0.452 1194 A N 1.463 124.285 122.820 0.004 0.000 1.930 1194 A HA -0.117 4.203 4.320 0.000 0.000 0.217 1194 A C 2.220 179.797 177.584 -0.010 0.000 1.175 1194 A CA 0.867 52.909 52.037 0.008 0.000 0.627 1194 A CB -0.592 18.422 19.000 0.022 0.000 0.815 1194 A HN 0.117 nan 8.150 nan 0.000 0.443 1195 L N -0.760 120.453 121.223 -0.016 0.000 2.083 1195 L HA -0.254 4.086 4.340 0.000 0.000 0.209 1195 L C 2.500 179.338 176.870 -0.052 0.000 1.083 1195 L CA 1.187 56.004 54.840 -0.038 0.000 0.752 1195 L CB -0.607 41.437 42.059 -0.025 0.000 0.899 1195 L HN 0.471 nan 8.230 nan 0.000 0.433 1196 C N -0.109 119.171 119.300 -0.033 0.000 2.422 1196 C HA -0.130 4.330 4.460 0.000 0.000 0.286 1196 C C 2.296 177.260 174.990 -0.042 0.000 1.412 1196 C CA 0.706 59.704 59.018 -0.033 0.000 1.786 1196 C CB -1.053 26.676 27.740 -0.019 0.000 1.835 1196 C HN 0.410 nan 8.230 nan 0.000 0.533 1197 K N -0.124 120.248 120.400 -0.047 0.000 2.374 1197 K HA 0.297 4.617 4.320 0.000 0.000 0.196 1197 K C 0.219 176.762 176.600 -0.095 0.000 1.023 1197 K CA 0.251 56.510 56.287 -0.046 0.000 1.103 1197 K CB 0.304 32.795 32.500 -0.015 0.000 0.848 1197 K HN 0.474 nan 8.250 nan 0.000 0.528 1198 I N 1.516 121.985 120.570 -0.168 0.000 2.676 1198 I HA 0.222 4.392 4.170 0.000 0.000 0.309 1198 I C -2.076 173.872 176.117 -0.281 0.000 0.990 1198 I CA -2.693 58.392 61.300 -0.358 0.000 1.168 1198 I CB 1.288 38.989 38.000 -0.500 0.000 1.343 1198 I HN -0.186 nan 8.210 nan 0.000 0.482 1199 P HA 0.094 nan 4.420 nan 0.000 0.296 1199 P C -1.153 176.061 177.300 -0.145 0.000 1.295 1199 P CA -0.342 62.660 63.100 -0.163 0.000 0.754 1199 P CB 0.374 32.014 31.700 -0.100 0.000 1.311 1200 D N -0.700 119.658 120.400 -0.070 0.000 2.358 1200 D HA 0.318 4.958 4.640 0.000 0.000 0.244 1200 D C 0.079 176.359 176.300 -0.033 0.000 1.163 1200 D CA 0.169 54.142 54.000 -0.044 0.000 0.945 1200 D CB 0.135 40.926 40.800 -0.015 0.000 1.152 1200 D HN 0.211 nan 8.370 nan 0.000 0.451 1201 I N -2.540 118.022 120.570 -0.014 0.000 2.785 1201 I HA 0.416 4.586 4.170 0.000 0.000 0.302 1201 I C -0.214 175.917 176.117 0.023 0.000 1.069 1201 I CA -0.766 60.539 61.300 0.008 0.000 1.045 1201 I CB 2.498 40.499 38.000 0.002 0.000 1.236 1201 I HN 0.060 nan 8.210 nan 0.000 0.429 1202 D N 3.501 123.921 120.400 0.032 0.000 2.324 1202 D HA 0.349 4.989 4.640 0.000 0.000 0.212 1202 D C 0.364 176.680 176.300 0.026 0.000 0.984 1202 D CA 1.200 55.219 54.000 0.031 0.000 0.885 1202 D CB 1.365 42.184 40.800 0.032 0.000 0.996 1202 D HN 0.424 nan 8.370 nan 0.000 0.505 1203 I N 0.634 121.219 120.570 0.025 0.000 2.569 1203 I HA 0.451 4.621 4.170 0.000 0.000 0.290 1203 I C -1.066 175.059 176.117 0.014 0.000 1.088 1203 I CA -0.861 60.448 61.300 0.015 0.000 1.047 1203 I CB 2.489 40.499 38.000 0.016 0.000 1.237 1203 I HN -0.232 nan 8.210 nan 0.000 0.421 1204 A N 6.036 128.853 122.820 -0.004 0.000 2.353 1204 A HA 0.800 5.120 4.320 0.000 0.000 0.299 1204 A C -1.208 176.365 177.584 -0.018 0.000 1.089 1204 A CA -0.493 51.539 52.037 -0.008 0.000 0.736 1204 A CB 1.475 20.462 19.000 -0.022 0.000 1.195 1204 A HN 0.394 nan 8.150 nan 0.000 0.447 1205 V N 2.973 122.883 119.914 -0.007 0.000 2.448 1205 V HA 0.494 4.614 4.120 0.000 0.000 0.295 1205 V C -0.464 175.624 176.094 -0.010 0.000 1.025 1205 V CA -0.519 61.774 62.300 -0.012 0.000 0.859 1205 V CB 1.718 33.535 31.823 -0.009 0.000 0.988 1205 V HN 0.647 nan 8.190 nan 0.000 0.431 1206 V N 4.663 124.568 119.914 -0.016 0.000 2.350 1206 V HA 0.644 4.764 4.120 0.000 0.000 0.285 1206 V C 0.765 176.852 176.094 -0.012 0.000 1.014 1206 V CA 0.333 62.625 62.300 -0.013 0.000 0.831 1206 V CB 0.982 32.794 31.823 -0.019 0.000 1.000 1206 V HN 0.948 nan 8.190 nan 0.000 0.433 1207 G N 3.579 112.373 108.800 -0.010 0.000 2.756 1207 G HA2 0.322 4.282 3.960 0.000 0.000 0.203 1207 G HA3 0.322 4.282 3.960 0.000 0.000 0.203 1207 G C 0.894 175.789 174.900 -0.009 0.000 2.015 1207 G CA 0.234 45.327 45.100 -0.012 0.000 0.835 1207 G HN 0.916 nan 8.290 nan 0.000 0.648 1208 G N 0.926 109.721 108.800 -0.008 0.000 2.661 1208 G HA2 0.315 4.275 3.960 0.000 0.000 0.292 1208 G HA3 0.315 4.275 3.960 0.000 0.000 0.292 1208 G C 1.245 176.145 174.900 -0.001 0.000 0.781 1208 G CA 0.732 45.830 45.100 -0.004 0.000 1.860 1208 G HN 0.717 nan 8.290 nan 0.000 0.512 1209 S N 1.750 117.450 115.700 -0.000 0.000 2.528 1209 S HA 0.012 4.482 4.470 0.000 0.000 0.244 1209 S C 2.042 176.644 174.600 0.004 0.000 0.982 1209 S CA 0.476 58.676 58.200 0.001 0.000 0.953 1209 S CB -0.273 62.928 63.200 0.002 0.000 0.754 1209 S HN 1.783 nan 8.310 nan 0.000 0.529 1210 G N 1.472 110.275 108.800 0.005 0.000 2.422 1210 G HA2 -0.007 3.953 3.960 0.000 0.000 0.301 1210 G HA3 -0.007 3.953 3.960 0.000 0.000 0.301 1210 G C 1.105 176.010 174.900 0.008 0.000 0.981 1210 G CA 0.427 45.530 45.100 0.006 0.000 0.994 1210 G HN 1.746 nan 8.290 nan 0.000 0.514 1211 G N -0.936 107.869 108.800 0.009 0.000 2.216 1211 G HA2 -0.359 3.601 3.960 0.000 0.000 0.269 1211 G HA3 -0.359 3.601 3.960 0.000 0.000 0.269 1211 G C 0.611 175.518 174.900 0.012 0.000 0.981 1211 G CA 1.182 46.289 45.100 0.012 0.000 0.658 1211 G HN 0.883 nan 8.290 nan 0.000 0.539 1212 E N -0.528 119.678 120.200 0.009 0.000 2.423 1212 E HA 0.358 4.708 4.350 0.000 0.000 0.198 1212 E C 1.971 178.576 176.600 0.007 0.000 1.038 1212 E CA -0.458 55.947 56.400 0.008 0.000 1.011 1212 E CB 0.248 29.952 29.700 0.007 0.000 1.118 1212 E HN 0.339 nan 8.360 nan 0.000 0.451 1213 L N 1.378 122.605 121.223 0.007 0.000 1.971 1213 L HA -0.310 4.030 4.340 0.000 0.000 0.215 1213 L C 2.404 179.275 176.870 0.001 0.000 1.072 1213 L CA 2.119 56.960 54.840 0.002 0.000 0.758 1213 L CB -0.453 41.608 42.059 0.003 0.000 0.889 1213 L HN 0.236 nan 8.230 nan 0.000 0.433 1214 Q N -0.679 119.124 119.800 0.004 0.000 2.077 1214 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 1214 Q C 2.253 178.258 176.000 0.007 0.000 0.989 1214 Q CA 2.424 58.230 55.803 0.004 0.000 0.853 1214 Q CB -0.254 28.489 28.738 0.008 0.000 0.907 1214 Q HN 0.755 nan 8.270 nan 0.000 0.418 1215 E N -0.011 120.194 120.200 0.008 0.000 2.051 1215 E HA -0.181 4.169 4.350 0.000 0.000 0.192 1215 E C 2.107 178.712 176.600 0.007 0.000 0.991 1215 E CA 1.130 57.535 56.400 0.008 0.000 0.799 1215 E CB -0.158 29.547 29.700 0.007 0.000 0.748 1215 E HN 0.472 nan 8.360 nan 0.000 0.449 1216 I N 0.985 121.557 120.570 0.004 0.000 2.163 1216 I HA -0.324 3.846 4.170 0.000 0.000 0.243 1216 I C 2.431 178.549 176.117 0.001 0.000 1.085 1216 I CA 1.039 62.339 61.300 0.001 0.000 1.347 1216 I CB -0.272 37.727 38.000 -0.002 0.000 1.044 1216 I HN 0.239 nan 8.210 nan 0.000 0.408 1217 L N -0.043 121.180 121.223 0.001 0.000 2.056 1217 L HA -0.176 4.164 4.340 0.000 0.000 0.207 1217 L C 2.819 179.711 176.870 0.036 0.000 1.078 1217 L CA 1.232 56.075 54.840 0.005 0.000 0.749 1217 L CB -0.639 41.417 42.059 -0.005 0.000 0.901 1217 L HN 0.180 nan 8.230 nan 0.000 0.433 1218 R N 0.300 120.821 120.500 0.035 0.000 2.080 1218 R HA -0.167 4.173 4.340 0.000 0.000 0.236 1218 R C 2.288 178.610 176.300 0.038 0.000 1.137 1218 R CA 1.629 57.755 56.100 0.043 0.000 0.943 1218 R CB -0.588 29.727 30.300 0.026 0.000 0.846 1218 R HN 0.333 nan 8.270 nan 0.000 0.431 1219 I N 0.860 121.443 120.570 0.021 0.000 2.118 1219 I HA -0.328 3.842 4.170 0.000 0.000 0.241 1219 I C 2.421 178.548 176.117 0.016 0.000 1.070 1219 I CA 1.553 62.860 61.300 0.012 0.000 1.327 1219 I CB -0.370 37.630 38.000 0.001 0.000 1.034 1219 I HN 0.156 nan 8.210 nan 0.000 0.405 1220 I N 0.540 121.120 120.570 0.018 0.000 2.335 1220 I HA -0.318 3.852 4.170 0.000 0.000 0.251 1220 I C 2.647 178.799 176.117 0.058 0.000 1.129 1220 I CA 1.290 62.602 61.300 0.019 0.000 1.402 1220 I CB -0.407 37.592 38.000 -0.001 0.000 1.069 1220 I HN 0.262 nan 8.210 nan 0.000 0.424 1221 K N 0.981 121.441 120.400 0.102 0.000 2.025 1221 K HA -0.212 4.108 4.320 0.000 0.000 0.207 1221 K C 1.463 178.122 176.600 0.100 0.000 1.049 1221 K CA 1.755 58.153 56.287 0.184 0.000 0.933 1221 K CB -0.053 32.576 32.500 0.215 0.000 0.714 1221 K HN 0.232 nan 8.250 nan 0.000 0.438 1222 D N 0.790 121.222 120.400 0.054 0.000 2.309 1222 D HA -0.115 4.525 4.640 0.000 0.000 0.212 1222 D C 0.895 177.204 176.300 0.016 0.000 0.968 1222 D CA 1.126 55.141 54.000 0.025 0.000 0.882 1222 D CB 0.167 40.974 40.800 0.012 0.000 0.918 1222 D HN 0.328 nan 8.370 nan 0.000 0.503 1223 K N -0.244 120.166 120.400 0.018 0.000 2.413 1223 K HA 0.137 4.457 4.320 0.000 0.000 0.204 1223 K C 0.149 176.758 176.600 0.015 0.000 1.041 1223 K CA -0.489 55.799 56.287 0.001 0.000 1.082 1223 K CB 1.076 33.562 32.500 -0.023 0.000 0.871 1223 K HN -0.031 nan 8.250 nan 0.000 0.535 1224 L N 2.826 124.075 121.223 0.044 0.000 2.369 1224 L HA 0.098 4.438 4.340 0.000 0.000 0.279 1224 L C -0.173 176.728 176.870 0.052 0.000 1.108 1224 L CA 0.203 55.079 54.840 0.060 0.000 0.852 1224 L CB 0.210 42.339 42.059 0.117 0.000 1.169 1224 L HN -0.078 nan 8.230 nan 0.000 0.452 1225 K N 5.835 126.258 120.400 0.039 0.000 2.319 1225 K HA 0.184 4.504 4.320 0.000 0.000 0.265 1225 K C -2.199 174.426 176.600 0.042 0.000 1.000 1225 K CA -1.418 54.889 56.287 0.032 0.000 0.943 1225 K CB 0.060 32.576 32.500 0.027 0.000 0.950 1225 K HN 0.439 nan 8.250 nan 0.000 0.485 1226 P HA -0.070 nan 4.420 nan 0.000 0.262 1226 P C 0.341 177.665 177.300 0.040 0.000 1.182 1226 P CA 1.004 64.125 63.100 0.035 0.000 0.761 1226 P CB 0.489 32.202 31.700 0.022 0.000 0.795 1227 G N 2.131 110.962 108.800 0.052 0.000 2.157 1227 G HA2 -0.157 3.803 3.960 0.000 0.000 0.248 1227 G HA3 -0.157 3.803 3.960 0.000 0.000 0.248 1227 G C 0.625 175.558 174.900 0.054 0.000 0.979 1227 G CA -0.286 44.844 45.100 0.050 0.000 0.650 1227 G HN 0.874 nan 8.290 nan 0.000 0.529 1228 G N -0.548 108.291 108.800 0.065 0.000 2.606 1228 G HA2 0.593 4.553 3.960 0.000 0.000 0.252 1228 G HA3 0.593 4.553 3.960 0.000 0.000 0.252 1228 G C -0.016 174.917 174.900 0.054 0.000 1.206 1228 G CA -0.339 44.795 45.100 0.056 0.000 0.861 1228 G HN 0.552 nan 8.290 nan 0.000 0.561 1229 R N -0.640 119.873 120.500 0.022 0.000 2.686 1229 R HA 0.557 4.897 4.340 0.000 0.000 0.286 1229 R C -0.587 175.685 176.300 -0.045 0.000 0.969 1229 R CA -0.555 55.544 56.100 -0.002 0.000 0.898 1229 R CB 2.305 32.609 30.300 0.006 0.000 1.183 1229 R HN 0.403 nan 8.270 nan 0.000 0.456 1230 I N 3.496 124.002 120.570 -0.107 0.000 2.474 1230 I HA 0.484 4.654 4.170 0.000 0.000 0.294 1230 I C -0.602 175.474 176.117 -0.068 0.000 1.005 1230 I CA -0.766 60.454 61.300 -0.133 0.000 1.113 1230 I CB 1.755 39.584 38.000 -0.284 0.000 1.289 1230 I HN 0.419 nan 8.210 nan 0.000 0.436 1231 I N 6.276 126.822 120.570 -0.040 0.000 2.500 1231 I HA 0.334 4.504 4.170 0.000 0.000 0.286 1231 I C -0.789 175.321 176.117 -0.011 0.000 1.063 1231 I CA -0.652 60.649 61.300 0.002 0.000 1.062 1231 I CB 2.057 40.053 38.000 -0.007 0.000 1.223 1231 I HN 0.140 nan 8.210 nan 0.000 0.435 1232 V N 4.474 124.387 119.914 -0.002 0.000 2.435 1232 V HA 0.399 4.519 4.120 0.000 0.000 0.290 1232 V C 0.292 176.389 176.094 0.004 0.000 1.030 1232 V CA -0.461 61.833 62.300 -0.011 0.000 0.881 1232 V CB 1.734 33.542 31.823 -0.025 0.000 0.983 1232 V HN 0.661 nan 8.190 nan 0.000 0.445 1233 T N 4.630 119.182 114.554 -0.003 0.000 2.771 1233 T HA 0.646 4.996 4.350 0.000 0.000 0.291 1233 T C 0.037 174.737 174.700 0.000 0.000 0.954 1233 T CA -0.093 62.006 62.100 -0.002 0.000 1.045 1233 T CB 1.039 69.900 68.868 -0.013 0.000 0.917 1233 T HN 0.946 nan 8.240 nan 0.000 0.484 1234 A N 3.827 126.651 122.820 0.006 0.000 2.356 1234 A HA 0.692 5.012 4.320 0.000 0.000 0.310 1234 A C 0.300 177.888 177.584 0.008 0.000 1.075 1234 A CA -0.568 51.475 52.037 0.009 0.000 0.746 1234 A CB 0.621 19.631 19.000 0.016 0.000 1.221 1234 A HN 0.689 nan 8.150 nan 0.000 0.443 1235 I N 1.440 122.013 120.570 0.006 0.000 3.445 1235 I HA 0.172 4.342 4.170 0.000 0.000 0.288 1235 I C 0.539 176.661 176.117 0.008 0.000 1.198 1235 I CA 0.805 62.107 61.300 0.004 0.000 1.417 1235 I CB -0.660 37.339 38.000 -0.002 0.000 1.205 1235 I HN 0.527 nan 8.210 nan 0.000 0.448 1236 L N 1.114 122.345 121.223 0.013 0.000 2.326 1236 L HA 0.166 4.507 4.340 0.000 0.000 0.278 1236 L C 1.454 178.340 176.870 0.027 0.000 1.092 1236 L CA -0.382 54.468 54.840 0.017 0.000 0.810 1236 L CB 1.503 43.573 42.059 0.018 0.000 1.153 1236 L HN 0.048 nan 8.230 nan 0.000 0.439 1237 L N 2.452 123.690 121.223 0.025 0.000 2.043 1237 L HA -0.218 4.122 4.340 0.000 0.000 0.212 1237 L C 2.119 179.026 176.870 0.062 0.000 1.075 1237 L CA 1.997 56.857 54.840 0.034 0.000 0.752 1237 L CB -0.320 41.747 42.059 0.014 0.000 0.891 1237 L HN 0.651 nan 8.230 nan 0.000 0.432 1238 E N -0.770 119.463 120.200 0.055 0.000 2.110 1238 E HA -0.158 4.192 4.350 0.000 0.000 0.193 1238 E C 2.050 178.726 176.600 0.127 0.000 0.988 1238 E CA 1.787 58.241 56.400 0.091 0.000 0.804 1238 E CB -0.586 29.148 29.700 0.056 0.000 0.745 1238 E HN 0.533 nan 8.360 nan 0.000 0.458 1239 T N 0.960 115.560 114.554 0.077 0.000 2.746 1239 T HA -0.137 4.214 4.350 0.000 0.000 0.267 1239 T C 1.579 176.314 174.700 0.058 0.000 1.039 1239 T CA 1.325 63.459 62.100 0.056 0.000 1.142 1239 T CB -0.161 68.726 68.868 0.031 0.000 0.866 1239 T HN 0.122 nan 8.240 nan 0.000 0.444 1240 K N 0.371 120.814 120.400 0.070 0.000 2.074 1240 K HA -0.107 4.213 4.320 0.000 0.000 0.209 1240 K C 1.997 178.647 176.600 0.084 0.000 1.048 1240 K CA 1.497 57.822 56.287 0.064 0.000 0.926 1240 K CB -0.366 32.176 32.500 0.070 0.000 0.713 1240 K HN 0.291 nan 8.250 nan 0.000 0.444 1241 F N 2.197 122.142 119.950 -0.008 0.000 2.128 1241 F HA -0.159 4.368 4.527 0.000 0.000 0.295 1241 F C 2.433 178.229 175.800 -0.006 0.000 1.100 1241 F CA 1.621 59.616 58.000 -0.007 0.000 1.260 1241 F CB -0.227 38.770 39.000 -0.005 0.000 1.009 1241 F HN -0.028 nan 8.300 nan 0.000 0.476 1242 E N 1.424 121.642 120.200 0.029 0.000 2.058 1242 E HA -0.080 4.270 4.350 0.000 0.000 0.194 1242 E C 1.231 177.749 176.600 -0.136 0.000 0.997 1242 E CA 1.007 57.363 56.400 -0.074 0.000 0.801 1242 E CB -0.682 29.046 29.700 0.047 0.000 0.746 1242 E HN 0.434 nan 8.360 nan 0.000 0.450 1246 C N 1.918 121.144 119.300 -0.123 0.000 2.388 1246 C HA -0.130 4.330 4.460 0.000 0.000 0.277 1246 C C 2.529 177.527 174.990 0.013 0.000 1.210 1246 C CA 1.357 60.348 59.018 -0.045 0.000 1.743 1246 C CB -1.199 26.520 27.740 -0.035 0.000 2.047 1246 C HN 0.460 nan 8.230 nan 0.000 0.458 1247 L N 0.132 121.361 121.223 0.011 0.000 2.127 1247 L HA -0.192 4.148 4.340 0.000 0.000 0.211 1247 L C 2.804 179.788 176.870 0.189 0.000 1.089 1247 L CA 1.601 56.511 54.840 0.116 0.000 0.757 1247 L CB -0.716 41.320 42.059 -0.038 0.000 0.899 1247 L HN 0.404 nan 8.230 nan 0.000 0.434 1248 R N 0.156 120.685 120.500 0.049 0.000 2.073 1248 R HA -0.143 4.197 4.340 0.000 0.000 0.229 1248 R C 1.717 178.025 176.300 0.014 0.000 1.120 1248 R CA 1.569 57.683 56.100 0.024 0.000 0.967 1248 R CB -0.015 30.263 30.300 -0.036 0.000 0.862 1248 R HN 0.275 nan 8.270 nan 0.000 0.436 1249 D N 0.447 120.847 120.400 0.000 0.000 2.264 1249 D HA -0.093 4.547 4.640 0.000 0.000 0.208 1249 D C 1.394 177.693 176.300 -0.001 0.000 0.966 1249 D CA 0.818 54.813 54.000 -0.009 0.000 0.864 1249 D CB 0.127 40.918 40.800 -0.016 0.000 0.933 1249 D HN 0.309 nan 8.370 nan 0.000 0.499 1250 L N -0.612 120.637 121.223 0.044 0.000 2.591 1250 L HA 0.204 4.544 4.340 0.000 0.000 0.228 1250 L C 1.304 178.081 176.870 -0.154 0.000 1.133 1250 L CA 0.193 55.046 54.840 0.022 0.000 0.880 1250 L CB 0.002 42.186 42.059 0.210 0.000 1.033 1250 L HN 0.087 nan 8.230 nan 0.000 0.450 1251 G N -0.331 108.402 108.800 -0.111 0.000 2.136 1251 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 1251 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 1251 G C 0.049 174.790 174.900 -0.265 0.000 0.989 1251 G CA -0.349 44.632 45.100 -0.199 0.000 0.682 1251 G HN 0.188 nan 8.290 nan 0.000 0.522 1252 F N 0.651 120.579 119.950 -0.036 0.000 2.380 1252 F HA 0.507 5.034 4.527 0.000 0.000 0.321 1252 F C 0.652 176.424 175.800 -0.046 0.000 1.103 1252 F CA -0.745 57.234 58.000 -0.035 0.000 1.067 1252 F CB 0.862 39.841 39.000 -0.035 0.000 1.265 1252 F HN -0.113 nan 8.300 nan 0.000 0.517 1253 D N 1.697 122.205 120.400 0.180 0.000 2.313 1253 D HA 0.322 4.962 4.640 0.000 0.000 0.239 1253 D C -0.564 175.752 176.300 0.026 0.000 1.142 1253 D CA 0.112 54.150 54.000 0.064 0.000 0.847 1253 D CB 1.538 42.362 40.800 0.041 0.000 1.082 1253 D HN 0.048 nan 8.370 nan 0.000 0.480 1254 V N 3.444 123.335 119.914 -0.039 0.000 2.617 1254 V HA 0.456 4.576 4.120 0.000 0.000 0.298 1254 V C 0.461 176.403 176.094 -0.253 0.000 1.048 1254 V CA -0.822 61.392 62.300 -0.143 0.000 0.964 1254 V CB 1.805 33.560 31.823 -0.113 0.000 1.004 1254 V HN 0.449 nan 8.190 nan 0.000 0.466 1255 N N 2.274 120.682 118.700 -0.486 0.000 2.416 1255 N HA 0.683 5.423 4.740 0.000 0.000 0.276 1255 N C -1.383 173.784 175.510 -0.571 0.000 1.261 1255 N CA -0.465 52.216 53.050 -0.614 0.000 0.790 1255 N CB 3.266 41.094 38.487 -1.098 0.000 1.554 1255 N HN 0.707 nan 8.380 nan 0.000 0.481 1256 I N -0.073 120.335 120.570 -0.270 0.000 2.692 1256 I HA 0.386 4.556 4.170 0.000 0.000 0.293 1256 I C -1.424 174.734 176.117 0.068 0.000 1.200 1256 I CA -0.201 61.063 61.300 -0.060 0.000 1.036 1256 I CB 2.250 40.223 38.000 -0.044 0.000 1.258 1256 I HN 0.368 nan 8.210 nan 0.000 0.421 1257 T N 5.855 120.496 114.554 0.146 0.000 2.879 1257 T HA 0.388 4.738 4.350 0.000 0.000 0.290 1257 T C -1.042 173.702 174.700 0.073 0.000 0.993 1257 T CA -0.554 61.618 62.100 0.120 0.000 0.975 1257 T CB 1.654 70.615 68.868 0.156 0.000 0.981 1257 T HN 0.501 nan 8.240 nan 0.000 0.439 1258 E N 2.581 122.809 120.200 0.046 0.000 2.191 1258 E HA 0.493 4.843 4.350 0.000 0.000 0.274 1258 E C -0.799 175.814 176.600 0.023 0.000 0.948 1258 E CA -0.686 55.732 56.400 0.031 0.000 0.802 1258 E CB 1.991 31.706 29.700 0.025 0.000 1.137 1258 E HN 0.419 nan 8.360 nan 0.000 0.397 1259 L N 3.005 124.237 121.223 0.015 0.000 2.333 1259 L HA 0.396 4.736 4.340 0.000 0.000 0.280 1259 L C -0.270 176.602 176.870 0.004 0.000 1.004 1259 L CA -0.653 54.191 54.840 0.007 0.000 0.820 1259 L CB 1.368 43.428 42.059 0.001 0.000 1.247 1259 L HN 0.320 nan 8.230 nan 0.000 0.416 1260 N N 4.688 123.390 118.700 0.004 0.000 2.479 1260 N HA 0.530 5.270 4.740 0.000 0.000 0.261 1260 N C -1.020 174.490 175.510 0.000 0.000 0.979 1260 N CA -0.316 52.735 53.050 0.002 0.000 0.930 1260 N CB 2.356 40.845 38.487 0.003 0.000 1.172 1260 N HN 0.429 nan 8.380 nan 0.000 0.499 1261 I N 1.509 122.077 120.570 -0.002 0.000 2.441 1261 I HA 0.560 4.731 4.170 0.000 0.000 0.295 1261 I C -0.012 176.103 176.117 -0.002 0.000 0.994 1261 I CA -0.743 60.555 61.300 -0.003 0.000 1.144 1261 I CB 1.902 39.899 38.000 -0.006 0.000 1.314 1261 I HN 0.347 nan 8.210 nan 0.000 0.445 1262 A N 6.431 129.251 122.820 -0.001 0.000 2.374 1262 A HA 0.842 5.162 4.320 0.000 0.000 0.305 1262 A C -0.656 176.929 177.584 0.001 0.000 1.053 1262 A CA -0.692 51.345 52.037 -0.000 0.000 0.726 1262 A CB 1.141 20.142 19.000 0.001 0.000 1.229 1262 A HN 0.750 nan 8.150 nan 0.000 0.431 1263 R N 0.930 121.431 120.500 0.001 0.000 2.778 1263 R HA 0.626 4.966 4.340 0.000 0.000 0.277 1263 R C 0.244 176.545 176.300 0.003 0.000 0.977 1263 R CA -0.631 55.470 56.100 0.002 0.000 0.950 1263 R CB 2.198 32.500 30.300 0.003 0.000 1.165 1263 R HN 0.808 nan 8.270 nan 0.000 0.474 1264 G N 1.156 109.958 108.800 0.004 0.000 2.372 1264 G HA2 0.261 4.221 3.960 0.000 0.000 0.283 1264 G HA3 0.261 4.221 3.960 0.000 0.000 0.283 1264 G C -0.706 174.197 174.900 0.005 0.000 1.177 1264 G CA -0.453 44.649 45.100 0.004 0.000 0.842 1264 G HN 0.402 nan 8.290 nan 0.000 0.503 1265 R N 2.093 122.595 120.500 0.004 0.000 2.295 1265 R HA 0.538 4.878 4.340 0.000 0.000 0.324 1265 R C 0.118 176.421 176.300 0.005 0.000 0.968 1265 R CA -0.672 55.431 56.100 0.005 0.000 0.837 1265 R CB 1.048 31.351 30.300 0.005 0.000 1.133 1265 R HN 0.546 nan 8.270 nan 0.000 0.450 1266 A N 6.546 129.369 122.820 0.005 0.000 2.438 1266 A HA 0.281 4.601 4.320 0.000 0.000 0.280 1266 A C -0.252 177.334 177.584 0.004 0.000 1.160 1266 A CA -0.154 51.886 52.037 0.004 0.000 0.821 1266 A CB 0.046 19.049 19.000 0.005 0.000 1.101 1266 A HN 0.706 nan 8.150 nan 0.000 0.515 1267 L N 1.426 122.651 121.223 0.004 0.000 2.298 1267 L HA 0.373 4.713 4.340 0.000 0.000 0.268 1267 L C 0.514 177.386 176.870 0.003 0.000 1.010 1267 L CA -1.029 53.812 54.840 0.003 0.000 0.812 1267 L CB 0.971 43.031 42.059 0.003 0.000 1.331 1267 L HN 0.629 nan 8.230 nan 0.000 0.450 1268 D N -0.005 120.396 120.400 0.003 0.000 2.183 1268 D HA -0.101 4.539 4.640 0.000 0.000 0.203 1268 D C 1.878 178.180 176.300 0.002 0.000 0.969 1268 D CA 1.146 55.148 54.000 0.002 0.000 0.842 1268 D CB 0.156 40.957 40.800 0.002 0.000 0.957 1268 D HN 0.480 nan 8.370 nan 0.000 0.484 1269 R N 0.299 120.800 120.500 0.002 0.000 2.161 1269 R HA 0.284 4.625 4.340 0.000 0.000 0.213 1269 R C 1.202 177.503 176.300 0.002 0.000 1.055 1269 R CA 0.887 56.988 56.100 0.002 0.000 0.996 1269 R CB 0.229 30.530 30.300 0.002 0.000 0.901 1269 R HN 0.125 nan 8.270 nan 0.000 0.456 1270 G N -0.497 108.305 108.800 0.002 0.000 2.399 1270 G HA2 0.158 4.118 3.960 0.000 0.000 0.256 1270 G HA3 0.158 4.118 3.960 0.000 0.000 0.256 1270 G C -1.234 173.668 174.900 0.003 0.000 1.236 1270 G CA -0.442 44.659 45.100 0.002 0.000 0.914 1270 G HN 0.054 nan 8.290 nan 0.000 0.482 1275 S N 4.345 120.045 115.700 -0.000 0.000 2.601 1275 S HA 0.651 5.121 4.470 0.000 0.000 0.271 1275 S C -0.054 174.544 174.600 -0.003 0.000 1.305 1275 S CA -0.740 57.459 58.200 -0.001 0.000 1.022 1275 S CB 0.876 64.076 63.200 -0.001 0.000 0.940 1275 S HN 0.566 nan 8.310 nan 0.000 0.525 1276 R N 1.748 122.246 120.500 -0.004 0.000 2.732 1276 R HA 0.406 4.746 4.340 0.000 0.000 0.278 1276 R C -0.495 175.801 176.300 -0.006 0.000 0.976 1276 R CA -0.899 55.196 56.100 -0.007 0.000 0.963 1276 R CB 0.487 30.781 30.300 -0.010 0.000 1.150 1276 R HN 0.551 nan 8.270 nan 0.000 0.478 1277 N N 2.093 120.789 118.700 -0.008 0.000 2.479 1277 N HA 0.169 4.909 4.740 0.000 0.000 0.257 1277 N C -2.263 173.244 175.510 -0.005 0.000 1.232 1277 N CA -1.184 51.862 53.050 -0.006 0.000 0.920 1277 N CB -0.113 38.370 38.487 -0.007 0.000 1.105 1277 N HN 0.158 nan 8.380 nan 0.000 0.444 1278 P HA 0.071 nan 4.420 nan 0.000 0.266 1278 P C -0.710 176.590 177.300 0.001 0.000 1.195 1278 P CA 0.017 63.118 63.100 0.001 0.000 0.768 1278 P CB 0.612 32.315 31.700 0.004 0.000 0.838 1279 V N 2.092 122.007 119.914 0.002 0.000 2.709 1279 V HA 0.706 4.826 4.120 0.000 0.000 0.308 1279 V C -0.029 176.072 176.094 0.011 0.000 1.062 1279 V CA -0.795 61.506 62.300 0.002 0.000 0.901 1279 V CB 1.855 33.673 31.823 -0.007 0.000 1.003 1279 V HN 0.674 nan 8.190 nan 0.000 0.425 1280 A N 5.104 127.934 122.820 0.017 0.000 2.340 1280 A HA 0.948 5.268 4.320 0.000 0.000 0.331 1280 A C -1.044 176.562 177.584 0.037 0.000 1.140 1280 A CA -0.622 51.432 52.037 0.030 0.000 0.801 1280 A CB 1.189 20.207 19.000 0.030 0.000 1.234 1280 A HN 0.788 nan 8.150 nan 0.000 0.469 1281 L N 2.447 123.710 121.223 0.068 0.000 2.343 1281 L HA 0.428 4.768 4.340 0.000 0.000 0.278 1281 L C -1.378 175.591 176.870 0.165 0.000 0.996 1281 L CA -0.513 54.386 54.840 0.098 0.000 0.831 1281 L CB 1.504 43.618 42.059 0.093 0.000 1.232 1281 L HN 0.553 nan 8.230 nan 0.000 0.413 1282 I N 4.532 125.161 120.570 0.100 0.000 2.321 1282 I HA 0.340 4.510 4.170 0.000 0.000 0.291 1282 I C -0.439 175.723 176.117 0.075 0.000 0.998 1282 I CA -0.278 61.037 61.300 0.025 0.000 1.227 1282 I CB 0.868 38.846 38.000 -0.037 0.000 1.368 1282 I HN 0.317 nan 8.210 nan 0.000 0.466 1283 Y N 2.580 122.839 120.300 -0.067 0.000 2.524 1283 Y HA 0.837 5.387 4.550 0.000 0.000 0.347 1283 Y C -0.043 175.801 175.900 -0.094 0.000 1.005 1283 Y CA -1.314 56.733 58.100 -0.088 0.000 1.025 1283 Y CB 0.875 39.298 38.460 -0.061 0.000 1.275 1283 Y HN 0.549 nan 8.280 nan 0.000 0.460 1284 T N -0.364 114.181 114.554 -0.015 0.000 2.899 1284 T HA 0.625 4.975 4.350 0.000 0.000 0.284 1284 T C 0.704 175.461 174.700 0.095 0.000 1.004 1284 T CA -0.238 61.823 62.100 -0.066 0.000 1.043 1284 T CB 1.075 69.757 68.868 -0.309 0.000 1.013 1284 T HN 1.198 nan 8.240 nan 0.000 0.518 1285 G N 0.643 109.508 108.800 0.107 0.000 2.559 1285 G HA2 0.418 4.378 3.960 0.000 0.000 0.235 1285 G HA3 0.418 4.378 3.960 0.000 0.000 0.235 1285 G C -0.001 174.975 174.900 0.126 0.000 1.266 1285 G CA -0.624 44.551 45.100 0.126 0.000 0.847 1285 G HN 0.776 nan 8.290 nan 0.000 0.583 1286 V N 0.000 119.976 119.914 0.104 0.000 2.409 1286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1286 V CA 0.000 62.347 62.300 0.078 0.000 1.235 1286 V CB 0.000 31.857 31.823 0.056 0.000 1.184 1286 V HN 0.000 nan 8.190 nan 0.000 0.556