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 2w58_1_B DATA FIRST_RESID 1112 DATA SEQUENCE RQESLIQSMF MPREILRASL SDVDLNDDGR IKAIRFAERF VAEYEPGKKM DATA SEQUENCE KGLYLHGSFG VGKTYLLAAI ANELAKRNVS SLIVYVPELF RELKHSLQDQ DATA SEQUENCE TMNEKLDYIK KVPVLMLDDL GAEAXSSWVR DDVFGPILQY RMFENLPTFF DATA SEQUENCE TSNFDMQQLA HHLTYXXXXE EEKVKAARIM ERIRYLAYPI EIT 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 1112 R HA 0.000 nan 4.340 nan 0.000 0.208 1112 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1112 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1112 R CB 0.000 30.301 30.300 0.001 0.000 0.687 1113 Q N 1.714 121.512 119.800 -0.002 0.000 3.041 1113 Q HA 0.273 4.637 4.340 0.040 0.000 0.372 1113 Q C -0.153 175.842 176.000 -0.008 0.000 1.241 1113 Q CA 0.203 56.003 55.803 -0.005 0.000 1.010 1113 Q CB 1.252 29.986 28.738 -0.007 0.000 1.467 1113 Q HN 0.543 nan 8.270 nan 0.000 0.462 1114 E N 0.402 120.598 120.200 -0.006 0.000 2.465 1114 E HA -0.001 4.373 4.350 0.040 0.000 0.209 1114 E C 1.331 177.927 176.600 -0.007 0.000 0.951 1114 E CA 0.159 56.554 56.400 -0.008 0.000 0.997 1114 E CB 0.549 30.244 29.700 -0.007 0.000 1.025 1114 E HN 0.357 nan 8.360 nan 0.000 0.500 1115 S N -0.030 115.667 115.700 -0.004 0.000 2.515 1115 S HA -0.017 4.477 4.470 0.040 0.000 0.231 1115 S C 1.538 176.140 174.600 0.003 0.000 0.987 1115 S CA 0.428 58.627 58.200 -0.002 0.000 0.936 1115 S CB 0.086 63.285 63.200 -0.001 0.000 0.766 1115 S HN 0.176 nan 8.310 nan 0.000 0.528 1116 L N 1.279 122.503 121.223 0.002 0.000 2.221 1116 L HA 0.440 4.804 4.340 0.040 0.000 0.202 1116 L C 0.740 177.613 176.870 0.005 0.000 1.074 1116 L CA 0.721 55.564 54.840 0.006 0.000 0.795 1116 L CB -0.395 41.664 42.059 -0.000 0.000 0.960 1116 L HN 0.461 nan 8.230 nan 0.000 0.458 1117 I N -0.276 120.288 120.570 -0.009 0.000 2.312 1117 I HA 0.369 4.562 4.170 0.040 0.000 0.291 1117 I C -0.183 175.930 176.117 -0.008 0.000 1.031 1117 I CA -0.549 60.742 61.300 -0.016 0.000 1.293 1117 I CB 0.594 38.571 38.000 -0.038 0.000 1.403 1117 I HN 0.128 nan 8.210 nan 0.000 0.484 1118 Q N 4.651 124.455 119.800 0.007 0.000 2.418 1118 Q HA 0.712 5.076 4.340 0.040 0.000 0.276 1118 Q C -1.063 174.938 176.000 0.002 0.000 1.081 1118 Q CA -0.862 54.943 55.803 0.004 0.000 0.864 1118 Q CB 1.880 30.628 28.738 0.015 0.000 1.384 1118 Q HN 0.727 nan 8.270 nan 0.000 0.467 1119 S N -0.496 115.194 115.700 -0.017 0.000 2.740 1119 S HA 0.774 5.268 4.470 0.040 0.000 0.300 1119 S C -0.649 173.907 174.600 -0.074 0.000 1.147 1119 S CA -0.825 57.362 58.200 -0.021 0.000 0.871 1119 S CB 1.482 64.671 63.200 -0.017 0.000 1.173 1119 S HN 0.609 nan 8.310 nan 0.000 0.510 1120 M N 1.544 121.095 119.600 -0.082 0.000 2.206 1120 M HA 0.373 4.877 4.480 0.040 0.000 0.272 1120 M C -1.549 174.646 176.300 -0.175 0.000 1.012 1120 M CA -0.120 54.995 55.300 -0.309 0.000 0.986 1120 M CB 1.049 33.458 32.600 -0.319 0.000 1.740 1120 M HN 0.718 nan 8.290 nan 0.000 0.472 1121 F N 0.981 120.972 119.950 0.068 0.000 2.746 1121 F HA -0.243 4.302 4.527 0.031 0.000 0.315 1121 F C -0.186 175.667 175.800 0.089 0.000 0.666 1121 F CA 0.709 58.772 58.000 0.104 0.000 1.381 1121 F CB -1.920 37.174 39.000 0.156 0.000 1.739 1121 F HN 0.620 nan 8.300 nan 0.000 0.322 1122 M N -0.535 119.131 119.600 0.111 0.000 2.238 1122 M HA 0.627 5.131 4.480 0.040 0.000 0.278 1122 M C -2.835 173.451 176.300 -0.024 0.000 1.040 1122 M CA -1.743 53.558 55.300 0.001 0.000 0.969 1122 M CB 2.431 35.009 32.600 -0.037 0.000 1.694 1122 M HN -0.194 nan 8.290 nan 0.000 0.472 1123 P HA -0.015 nan 4.420 nan 0.000 0.255 1123 P C -0.134 177.146 177.300 -0.033 0.000 1.161 1123 P CA 0.394 63.474 63.100 -0.033 0.000 0.768 1123 P CB 0.348 32.026 31.700 -0.038 0.000 0.746 1124 R N 2.658 123.141 120.500 -0.029 0.000 2.371 1124 R HA -0.167 4.197 4.340 0.040 0.000 0.226 1124 R C 1.730 178.018 176.300 -0.021 0.000 1.132 1124 R CA 1.409 57.494 56.100 -0.025 0.000 1.027 1124 R CB -0.292 29.992 30.300 -0.026 0.000 0.848 1124 R HN 0.674 nan 8.270 nan 0.000 0.479 1125 E N 0.507 120.693 120.200 -0.024 0.000 2.511 1125 E HA -0.078 4.295 4.350 0.040 0.000 0.196 1125 E C 1.264 177.850 176.600 -0.023 0.000 1.066 1125 E CA 0.440 56.826 56.400 -0.023 0.000 0.871 1125 E CB 0.116 29.800 29.700 -0.026 0.000 0.863 1125 E HN 0.232 nan 8.360 nan 0.000 0.520 1126 I N 1.312 121.869 120.570 -0.022 0.000 3.030 1126 I HA -0.058 4.136 4.170 0.040 0.000 0.270 1126 I C 1.976 178.100 176.117 0.013 0.000 1.211 1126 I CA 0.489 61.780 61.300 -0.016 0.000 1.479 1126 I CB -0.609 37.374 38.000 -0.028 0.000 1.105 1126 I HN 0.251 nan 8.210 nan 0.000 0.447 1127 L N -0.705 120.522 121.223 0.007 0.000 2.627 1127 L HA 0.211 4.575 4.340 0.040 0.000 0.233 1127 L C 0.904 177.791 176.870 0.028 0.000 1.144 1127 L CA 0.569 55.419 54.840 0.016 0.000 0.892 1127 L CB -0.736 41.320 42.059 -0.004 0.000 1.039 1127 L HN -0.141 nan 8.230 nan 0.000 0.442 1128 R N 2.183 122.700 120.500 0.029 0.000 2.612 1128 R HA 0.669 5.033 4.340 0.040 0.000 0.273 1128 R C -0.029 176.320 176.300 0.081 0.000 1.376 1128 R CA 0.292 56.411 56.100 0.032 0.000 1.171 1128 R CB -0.448 29.858 30.300 0.010 0.000 1.151 1128 R HN 0.469 nan 8.270 nan 0.000 0.560 1129 A N 0.229 123.119 122.820 0.116 0.000 2.483 1129 A HA 0.812 5.156 4.320 0.040 0.000 0.286 1129 A C -0.667 177.001 177.584 0.139 0.000 1.207 1129 A CA -0.589 51.598 52.037 0.251 0.000 0.764 1129 A CB 2.061 21.252 19.000 0.317 0.000 1.341 1129 A HN 0.404 nan 8.150 nan 0.000 0.428 1130 S N -1.552 114.243 115.700 0.159 0.000 2.547 1130 S HA 0.455 4.949 4.470 0.040 0.000 0.270 1130 S C -0.633 173.956 174.600 -0.018 0.000 1.150 1130 S CA -0.472 57.758 58.200 0.051 0.000 0.850 1130 S CB 1.040 64.287 63.200 0.078 0.000 1.118 1130 S HN 0.730 nan 8.310 nan 0.000 0.461 1131 L N 3.091 124.289 121.223 -0.042 0.000 2.552 1131 L HA 0.268 4.632 4.340 0.040 0.000 0.227 1131 L C 1.927 178.797 176.870 -0.000 0.000 1.146 1131 L CA 1.176 55.983 54.840 -0.056 0.000 0.858 1131 L CB -0.138 41.899 42.059 -0.037 0.000 0.969 1131 L HN 0.661 nan 8.230 nan 0.000 0.451 1132 S N -1.832 113.886 115.700 0.031 0.000 2.497 1132 S HA -0.033 4.461 4.470 0.040 0.000 0.221 1132 S C 1.414 176.057 174.600 0.072 0.000 1.037 1132 S CA 0.162 58.388 58.200 0.043 0.000 0.920 1132 S CB 0.052 63.272 63.200 0.033 0.000 0.800 1132 S HN 0.344 nan 8.310 nan 0.000 0.505 1133 D N 2.423 122.895 120.400 0.119 0.000 2.392 1133 D HA -0.037 4.627 4.640 0.040 0.000 0.228 1133 D C 0.601 177.018 176.300 0.194 0.000 1.003 1133 D CA 0.163 54.255 54.000 0.153 0.000 0.917 1133 D CB -0.076 40.853 40.800 0.215 0.000 0.890 1133 D HN 0.321 nan 8.370 nan 0.000 0.532 1134 V N -2.393 117.632 119.914 0.186 0.000 2.834 1134 V HA 0.559 4.703 4.120 0.040 0.000 0.313 1134 V C -0.475 175.673 176.094 0.089 0.000 1.060 1134 V CA -0.830 61.576 62.300 0.177 0.000 0.989 1134 V CB 2.214 34.117 31.823 0.133 0.000 1.041 1134 V HN -0.189 nan 8.190 nan 0.000 0.459 1135 D N 3.507 123.951 120.400 0.075 0.000 2.549 1135 D HA 0.321 4.985 4.640 0.040 0.000 0.251 1135 D C -0.192 176.132 176.300 0.040 0.000 1.153 1135 D CA -0.359 53.668 54.000 0.046 0.000 0.861 1135 D CB 1.983 42.805 40.800 0.036 0.000 1.207 1135 D HN 0.437 nan 8.370 nan 0.000 0.543 1136 L N 3.533 124.775 121.223 0.032 0.000 2.983 1136 L HA -0.023 4.341 4.340 0.040 0.000 0.244 1136 L C 1.651 178.535 176.870 0.023 0.000 1.465 1136 L CA 0.369 55.225 54.840 0.028 0.000 1.147 1136 L CB -1.551 40.523 42.059 0.026 0.000 1.442 1136 L HN 0.241 nan 8.230 nan 0.000 0.452 1137 N N 1.670 120.384 118.700 0.023 0.000 2.002 1137 N HA -0.159 4.605 4.740 0.040 0.000 0.199 1137 N C 0.126 175.644 175.510 0.014 0.000 1.067 1137 N CA 1.465 54.526 53.050 0.018 0.000 0.870 1137 N CB 0.181 38.678 38.487 0.016 0.000 1.073 1137 N HN 0.500 nan 8.380 nan 0.000 0.432 1138 D N -0.349 120.057 120.400 0.011 0.000 2.619 1138 D HA 0.137 4.800 4.640 0.040 0.000 0.241 1138 D C -1.090 175.214 176.300 0.007 0.000 1.087 1138 D CA -0.617 53.388 54.000 0.008 0.000 0.851 1138 D CB 1.632 42.435 40.800 0.005 0.000 1.474 1138 D HN 0.199 nan 8.370 nan 0.000 0.478 1139 D N 0.905 121.312 120.400 0.011 0.000 2.412 1139 D HA 0.355 5.019 4.640 0.040 0.000 0.257 1139 D C 0.899 177.205 176.300 0.010 0.000 1.217 1139 D CA 0.262 54.272 54.000 0.017 0.000 0.897 1139 D CB 0.546 41.361 40.800 0.025 0.000 1.132 1139 D HN 0.484 nan 8.370 nan 0.000 0.493 1140 G N 3.680 112.487 108.800 0.010 0.000 4.040 1140 G HA2 -0.174 3.810 3.960 0.040 0.000 0.192 1140 G HA3 -0.174 3.810 3.960 0.040 0.000 0.192 1140 G C 1.294 176.198 174.900 0.006 0.000 0.963 1140 G CA -0.237 44.859 45.100 -0.005 0.000 0.886 1140 G HN 0.410 nan 8.290 nan 0.000 0.333 1141 R N 0.191 120.693 120.500 0.003 0.000 2.081 1141 R HA 0.167 4.530 4.340 0.040 0.000 0.235 1141 R C 2.462 178.781 176.300 0.032 0.000 1.131 1141 R CA 1.402 57.509 56.100 0.010 0.000 0.960 1141 R CB -0.337 29.969 30.300 0.010 0.000 0.856 1141 R HN 0.460 nan 8.270 nan 0.000 0.436 1142 I N 1.360 121.952 120.570 0.038 0.000 2.194 1142 I HA -0.311 3.883 4.170 0.040 0.000 0.246 1142 I C 1.480 177.641 176.117 0.074 0.000 1.093 1142 I CA 1.598 62.927 61.300 0.049 0.000 1.355 1142 I CB 0.097 38.124 38.000 0.044 0.000 1.046 1142 I HN 0.017 nan 8.210 nan 0.000 0.413 1143 K N 0.859 121.316 120.400 0.095 0.000 2.432 1143 K HA 0.103 4.447 4.320 0.040 0.000 0.196 1143 K C 1.812 178.530 176.600 0.197 0.000 1.038 1143 K CA 0.943 57.321 56.287 0.153 0.000 0.986 1143 K CB -0.301 32.310 32.500 0.185 0.000 0.782 1143 K HN 0.430 nan 8.250 nan 0.000 0.485 1144 A N 1.275 124.171 122.820 0.126 0.000 1.840 1144 A HA -0.099 4.244 4.320 0.040 0.000 0.214 1144 A C 2.025 179.696 177.584 0.144 0.000 1.198 1144 A CA 1.037 53.142 52.037 0.113 0.000 0.608 1144 A CB -0.434 18.587 19.000 0.035 0.000 0.839 1144 A HN 0.110 nan 8.150 nan 0.000 0.443 1145 I N 0.016 120.639 120.570 0.088 0.000 2.264 1145 I HA -0.202 3.992 4.170 0.040 0.000 0.248 1145 I C 2.416 178.599 176.117 0.110 0.000 1.111 1145 I CA 1.616 62.961 61.300 0.074 0.000 1.382 1145 I CB -0.667 37.358 38.000 0.041 0.000 1.060 1145 I HN 0.279 nan 8.210 nan 0.000 0.418 1146 R N 0.453 121.028 120.500 0.125 0.000 2.066 1146 R HA -0.132 4.232 4.340 0.040 0.000 0.232 1146 R C 2.234 178.624 176.300 0.150 0.000 1.131 1146 R CA 1.472 57.639 56.100 0.112 0.000 0.955 1146 R CB -1.167 29.189 30.300 0.092 0.000 0.851 1146 R HN 0.276 nan 8.270 nan 0.000 0.432 1147 F N 0.620 120.613 119.950 0.072 0.000 2.091 1147 F HA -0.222 4.331 4.527 0.043 0.000 0.299 1147 F C 2.120 178.013 175.800 0.155 0.000 1.103 1147 F CA 1.977 60.035 58.000 0.097 0.000 1.228 1147 F CB -0.551 38.511 39.000 0.103 0.000 0.984 1147 F HN 0.200 nan 8.300 nan 0.000 0.477 1148 A N 0.522 123.570 122.820 0.381 0.000 1.865 1148 A HA -0.299 4.045 4.320 0.040 0.000 0.217 1148 A C 2.094 179.831 177.584 0.255 0.000 1.191 1148 A CA 2.125 54.342 52.037 0.301 0.000 0.623 1148 A CB -1.209 17.886 19.000 0.157 0.000 0.826 1148 A HN 0.648 nan 8.150 nan 0.000 0.444 1149 E N -1.033 119.261 120.200 0.156 0.000 2.153 1149 E HA -0.240 4.134 4.350 0.040 0.000 0.194 1149 E C 2.158 178.814 176.600 0.094 0.000 0.988 1149 E CA 0.991 57.455 56.400 0.107 0.000 0.811 1149 E CB -0.357 29.380 29.700 0.063 0.000 0.746 1149 E HN 0.431 nan 8.360 nan 0.000 0.466 1150 R N 0.889 121.433 120.500 0.074 0.000 2.070 1150 R HA -0.162 4.202 4.340 0.040 0.000 0.233 1150 R C 2.103 178.434 176.300 0.052 0.000 1.137 1150 R CA 1.669 57.770 56.100 0.002 0.000 0.945 1150 R CB -1.026 29.203 30.300 -0.117 0.000 0.845 1150 R HN 0.351 nan 8.270 nan 0.000 0.430 1151 F N 1.145 121.098 119.950 0.006 0.000 2.063 1151 F HA -0.265 4.288 4.527 0.044 0.000 0.298 1151 F C 2.279 178.164 175.800 0.142 0.000 1.109 1151 F CA 2.026 60.090 58.000 0.107 0.000 1.212 1151 F CB -0.439 38.717 39.000 0.259 0.000 0.973 1151 F HN -0.144 nan 8.300 nan 0.000 0.480 1152 V N 0.214 120.255 119.914 0.211 0.000 2.427 1152 V HA -0.274 3.869 4.120 0.040 0.000 0.248 1152 V C 2.656 178.765 176.094 0.024 0.000 1.051 1152 V CA 1.705 64.061 62.300 0.094 0.000 1.048 1152 V CB -1.542 30.356 31.823 0.124 0.000 0.666 1152 V HN 0.499 nan 8.190 nan 0.000 0.456 1153 A N -0.356 122.474 122.820 0.017 0.000 1.968 1153 A HA -0.146 4.197 4.320 0.040 0.000 0.217 1153 A C 1.971 179.532 177.584 -0.037 0.000 1.169 1153 A CA 1.441 53.474 52.037 -0.005 0.000 0.638 1153 A CB -0.268 18.729 19.000 -0.006 0.000 0.812 1153 A HN 0.633 nan 8.150 nan 0.000 0.446 1154 E N -1.953 118.203 120.200 -0.074 0.000 2.465 1154 E HA 0.127 4.501 4.350 0.040 0.000 0.195 1154 E C -0.643 175.852 176.600 -0.175 0.000 1.028 1154 E CA -0.540 55.792 56.400 -0.114 0.000 0.899 1154 E CB 0.116 29.745 29.700 -0.118 0.000 1.032 1154 E HN 0.672 nan 8.360 nan 0.000 0.468 1155 Y N 3.190 123.311 120.300 -0.299 0.000 2.442 1155 Y HA 0.015 4.590 4.550 0.041 0.000 0.330 1155 Y C -0.049 175.733 175.900 -0.197 0.000 1.129 1155 Y CA -0.000 57.884 58.100 -0.360 0.000 1.365 1155 Y CB 0.393 38.567 38.460 -0.477 0.000 1.233 1155 Y HN -0.020 nan 8.280 nan 0.000 0.529 1156 E N 6.838 126.332 120.200 -1.178 0.000 2.347 1156 E HA 0.357 4.731 4.350 0.040 0.000 0.285 1156 E C -3.222 172.873 176.600 -0.842 0.000 0.925 1156 E CA -2.496 53.397 56.400 -0.845 0.000 0.779 1156 E CB 1.726 31.202 29.700 -0.373 0.000 1.233 1156 E HN 0.314 nan 8.360 nan 0.000 0.414 1157 P HA 0.014 nan 4.420 nan 0.000 0.261 1157 P C 0.801 177.982 177.300 -0.198 0.000 1.165 1157 P CA 2.169 65.115 63.100 -0.258 0.000 0.759 1157 P CB 0.429 32.079 31.700 -0.083 0.000 0.772 1158 G N 2.543 111.259 108.800 -0.140 0.000 2.179 1158 G HA2 -0.317 3.666 3.960 0.040 0.000 0.260 1158 G HA3 -0.317 3.666 3.960 0.040 0.000 0.260 1158 G C 1.420 176.238 174.900 -0.137 0.000 0.977 1158 G CA 0.320 45.343 45.100 -0.127 0.000 0.641 1158 G HN 0.499 nan 8.290 nan 0.000 0.533 1159 K N 0.776 121.067 120.400 -0.182 0.000 2.044 1159 K HA -0.133 4.211 4.320 0.040 0.000 0.210 1159 K C 1.219 177.756 176.600 -0.105 0.000 1.049 1159 K CA 2.092 58.276 56.287 -0.172 0.000 0.927 1159 K CB -0.271 32.073 32.500 -0.260 0.000 0.713 1159 K HN 1.180 nan 8.250 nan 0.000 0.443 1160 K N 0.118 120.481 120.400 -0.062 0.000 5.317 1160 K HA -0.125 4.219 4.320 0.040 0.000 0.733 1160 K C -1.373 175.214 176.600 -0.022 0.000 1.375 1160 K CA 0.947 57.218 56.287 -0.027 0.000 1.538 1160 K CB -1.884 30.593 32.500 -0.039 0.000 2.164 1160 K HN 0.244 nan 8.250 nan 0.000 0.332 1161 M N 2.105 121.730 119.600 0.042 0.000 2.421 1161 M HA 0.554 5.058 4.480 0.040 0.000 0.287 1161 M C -0.307 176.097 176.300 0.174 0.000 1.183 1161 M CA -1.288 54.071 55.300 0.098 0.000 0.916 1161 M CB 1.992 34.669 32.600 0.130 0.000 1.701 1161 M HN 0.064 nan 8.290 nan 0.000 0.470 1162 K N 1.390 121.884 120.400 0.157 0.000 2.286 1162 K HA 0.570 4.914 4.320 0.040 0.000 0.256 1162 K C 0.343 176.988 176.600 0.074 0.000 0.999 1162 K CA 0.234 56.606 56.287 0.141 0.000 0.908 1162 K CB 0.745 33.397 32.500 0.253 0.000 0.981 1162 K HN 0.956 nan 8.250 nan 0.000 0.500 1163 G N 0.007 108.641 108.800 -0.277 0.000 3.108 1163 G HA2 0.600 4.584 3.960 0.040 0.000 0.268 1163 G HA3 0.600 4.584 3.960 0.040 0.000 0.268 1163 G C -1.312 173.089 174.900 -0.832 0.000 1.361 1163 G CA -0.672 43.717 45.100 -1.184 0.000 1.047 1163 G HN 0.258 nan 8.290 nan 0.000 0.540 1164 L N -0.268 120.383 121.223 -0.953 0.000 2.317 1164 L HA 0.422 4.786 4.340 0.040 0.000 0.281 1164 L C -1.149 175.744 176.870 0.038 0.000 1.024 1164 L CA -0.707 53.940 54.840 -0.323 0.000 0.810 1164 L CB 1.828 43.811 42.059 -0.127 0.000 1.240 1164 L HN 0.527 nan 8.230 nan 0.000 0.427 1165 Y N 4.427 124.712 120.300 -0.026 0.000 2.478 1165 Y HA 0.594 5.172 4.550 0.048 0.000 0.329 1165 Y C -1.072 174.861 175.900 0.055 0.000 0.967 1165 Y CA -0.674 57.487 58.100 0.101 0.000 1.255 1165 Y CB 0.617 39.085 38.460 0.013 0.000 1.103 1165 Y HN 0.402 nan 8.280 nan 0.000 0.497 1166 L N 7.626 128.768 121.223 -0.135 0.000 2.264 1166 L HA 0.382 4.746 4.340 0.040 0.000 0.289 1166 L C -0.301 176.470 176.870 -0.164 0.000 1.044 1166 L CA -0.598 54.178 54.840 -0.106 0.000 0.807 1166 L CB 0.578 42.580 42.059 -0.094 0.000 1.192 1166 L HN 0.600 nan 8.230 nan 0.000 0.425 1167 H N 1.834 120.821 119.070 -0.138 0.000 2.637 1167 H HA 0.914 5.492 4.556 0.037 0.000 0.363 1167 H C -0.554 174.706 175.328 -0.113 0.000 1.131 1167 H CA -0.953 55.015 56.048 -0.133 0.000 1.183 1167 H CB 2.379 32.152 29.762 0.018 0.000 1.637 1167 H HN 0.663 nan 8.280 nan 0.000 0.531 1168 G N 0.928 109.644 108.800 -0.140 0.000 2.355 1168 G HA2 0.247 4.231 3.960 0.040 0.000 0.296 1168 G HA3 0.247 4.231 3.960 0.040 0.000 0.296 1168 G C -1.247 173.516 174.900 -0.228 0.000 1.507 1168 G CA -0.674 44.319 45.100 -0.177 0.000 0.823 1168 G HN 0.637 nan 8.290 nan 0.000 0.569 1169 S N -0.478 115.105 115.700 -0.194 0.000 2.592 1169 S HA 0.407 4.900 4.470 0.040 0.000 0.256 1169 S C 0.328 174.815 174.600 -0.188 0.000 1.369 1169 S CA -0.100 57.961 58.200 -0.232 0.000 0.984 1169 S CB 0.040 63.199 63.200 -0.067 0.000 0.919 1169 S HN 0.384 nan 8.310 nan 0.000 0.576 1170 F N 1.037 120.935 119.950 -0.086 0.000 2.626 1170 F HA 0.327 4.846 4.527 -0.013 0.000 0.354 1170 F C 1.742 177.515 175.800 -0.045 0.000 1.168 1170 F CA 0.910 58.874 58.000 -0.061 0.000 1.368 1170 F CB -0.463 38.509 39.000 -0.047 0.000 1.092 1170 F HN 0.783 nan 8.300 nan 0.000 0.612 1171 G N 1.635 110.536 108.800 0.169 0.000 2.370 1171 G HA2 -0.123 3.860 3.960 0.040 0.000 0.293 1171 G HA3 -0.123 3.860 3.960 0.040 0.000 0.293 1171 G C 0.087 175.012 174.900 0.042 0.000 0.992 1171 G CA 0.279 45.428 45.100 0.082 0.000 1.247 1171 G HN 0.594 nan 8.290 nan 0.000 0.505 1172 V N -0.548 119.381 119.914 0.025 0.000 3.278 1172 V HA 0.733 4.877 4.120 0.040 0.000 0.215 1172 V C 1.964 178.078 176.094 0.034 0.000 1.287 1172 V CA 1.326 63.633 62.300 0.012 0.000 1.302 1172 V CB 0.561 32.371 31.823 -0.022 0.000 1.228 1172 V HN 1.827 nan 8.190 nan 0.000 0.523 1173 G N -0.139 108.686 108.800 0.041 0.000 3.771 1173 G HA2 -0.064 3.920 3.960 0.040 0.000 0.221 1173 G HA3 -0.064 3.920 3.960 0.040 0.000 0.221 1173 G C 0.551 175.490 174.900 0.065 0.000 0.897 1173 G CA 0.246 45.409 45.100 0.106 0.000 1.034 1173 G HN 0.272 nan 8.290 nan 0.000 0.720 1174 K N 0.225 120.630 120.400 0.008 0.000 2.009 1174 K HA -0.079 4.264 4.320 0.040 0.000 0.210 1174 K C 2.589 179.183 176.600 -0.010 0.000 1.049 1174 K CA 2.177 58.448 56.287 -0.027 0.000 0.929 1174 K CB -0.242 32.223 32.500 -0.059 0.000 0.714 1174 K HN 0.263 nan 8.250 nan 0.000 0.440 1175 T N 0.367 114.935 114.554 0.024 0.000 2.674 1175 T HA -0.211 4.162 4.350 0.040 0.000 0.265 1175 T C 1.591 176.327 174.700 0.059 0.000 1.039 1175 T CA 1.496 63.617 62.100 0.036 0.000 1.150 1175 T CB -0.546 68.351 68.868 0.049 0.000 0.864 1175 T HN 0.332 nan 8.240 nan 0.000 0.427 1176 Y N 1.474 121.752 120.300 -0.036 0.000 2.151 1176 Y HA -0.185 4.386 4.550 0.034 0.000 0.284 1176 Y C 2.169 178.044 175.900 -0.043 0.000 1.166 1176 Y CA 1.054 59.131 58.100 -0.037 0.000 1.163 1176 Y CB -0.346 38.096 38.460 -0.030 0.000 0.974 1176 Y HN 0.101 nan 8.280 nan 0.000 0.511 1177 L N -0.612 120.459 121.223 -0.253 0.000 2.042 1177 L HA -0.280 4.084 4.340 0.040 0.000 0.210 1177 L C 2.379 179.095 176.870 -0.255 0.000 1.076 1177 L CA 1.008 55.651 54.840 -0.328 0.000 0.749 1177 L CB -0.572 41.388 42.059 -0.164 0.000 0.893 1177 L HN 0.308 nan 8.230 nan 0.000 0.432 1178 L N -0.311 120.808 121.223 -0.172 0.000 2.012 1178 L HA -0.219 4.144 4.340 0.040 0.000 0.210 1178 L C 2.727 179.464 176.870 -0.221 0.000 1.073 1178 L CA 2.122 56.840 54.840 -0.202 0.000 0.748 1178 L CB -0.983 40.995 42.059 -0.134 0.000 0.891 1178 L HN 0.210 nan 8.230 nan 0.000 0.431 1179 A N -1.050 121.680 122.820 -0.149 0.000 1.940 1179 A HA -0.193 4.151 4.320 0.040 0.000 0.219 1179 A C 2.445 179.940 177.584 -0.148 0.000 1.176 1179 A CA 1.939 53.913 52.037 -0.105 0.000 0.631 1179 A CB -0.955 18.047 19.000 0.004 0.000 0.814 1179 A HN 0.461 nan 8.150 nan 0.000 0.446 1180 A N -0.107 122.561 122.820 -0.254 0.000 1.845 1180 A HA -0.052 4.292 4.320 0.040 0.000 0.215 1180 A C 1.958 179.433 177.584 -0.182 0.000 1.195 1180 A CA 1.689 53.572 52.037 -0.256 0.000 0.616 1180 A CB -0.681 18.063 19.000 -0.425 0.000 0.832 1180 A HN 0.395 nan 8.150 nan 0.000 0.443 1181 I N 0.474 120.917 120.570 -0.211 0.000 2.248 1181 I HA -0.287 3.907 4.170 0.040 0.000 0.248 1181 I C 2.814 178.804 176.117 -0.210 0.000 1.107 1181 I CA 1.457 62.638 61.300 -0.198 0.000 1.373 1181 I CB -0.514 37.295 38.000 -0.319 0.000 1.055 1181 I HN 0.332 nan 8.210 nan 0.000 0.418 1182 A N -0.286 122.388 122.820 -0.243 0.000 2.015 1182 A HA -0.214 4.130 4.320 0.040 0.000 0.219 1182 A C 2.156 179.670 177.584 -0.118 0.000 1.163 1182 A CA 2.004 53.920 52.037 -0.200 0.000 0.646 1182 A CB -0.736 18.153 19.000 -0.184 0.000 0.806 1182 A HN 0.474 nan 8.150 nan 0.000 0.448 1183 N N -0.499 118.143 118.700 -0.097 0.000 2.290 1183 N HA -0.067 4.696 4.740 0.040 0.000 0.179 1183 N C 1.654 177.138 175.510 -0.043 0.000 1.016 1183 N CA 0.988 54.004 53.050 -0.057 0.000 0.871 1183 N CB -0.135 38.328 38.487 -0.040 0.000 0.987 1183 N HN 0.323 nan 8.380 nan 0.000 0.431 1184 E N 0.314 120.487 120.200 -0.044 0.000 2.153 1184 E HA -0.084 4.290 4.350 0.040 0.000 0.194 1184 E C 1.827 178.420 176.600 -0.011 0.000 0.988 1184 E CA 0.466 56.856 56.400 -0.016 0.000 0.811 1184 E CB -0.092 29.608 29.700 -0.001 0.000 0.746 1184 E HN 0.445 nan 8.360 nan 0.000 0.466 1185 L N -0.060 121.145 121.223 -0.029 0.000 2.217 1185 L HA -0.090 4.274 4.340 0.040 0.000 0.211 1185 L C 2.340 179.181 176.870 -0.047 0.000 1.107 1185 L CA 0.831 55.646 54.840 -0.041 0.000 0.783 1185 L CB -0.223 41.790 42.059 -0.076 0.000 0.919 1185 L HN 0.037 nan 8.230 nan 0.000 0.442 1186 A N -0.413 122.383 122.820 -0.041 0.000 1.975 1186 A HA -0.115 4.228 4.320 0.040 0.000 0.215 1186 A C 2.257 179.832 177.584 -0.014 0.000 1.170 1186 A CA 0.810 52.830 52.037 -0.028 0.000 0.656 1186 A CB -0.144 18.839 19.000 -0.027 0.000 0.821 1186 A HN 0.212 nan 8.150 nan 0.000 0.449 1187 K N -0.498 119.895 120.400 -0.012 0.000 2.103 1187 K HA -0.091 4.253 4.320 0.040 0.000 0.207 1187 K C 0.314 176.915 176.600 0.001 0.000 1.048 1187 K CA 0.779 57.064 56.287 -0.003 0.000 0.930 1187 K CB -0.042 32.457 32.500 -0.001 0.000 0.716 1187 K HN 0.236 nan 8.250 nan 0.000 0.444 1188 R N 0.367 120.868 120.500 0.001 0.000 2.536 1188 R HA 0.074 4.438 4.340 0.040 0.000 0.279 1188 R C 0.649 176.951 176.300 0.004 0.000 1.001 1188 R CA -0.323 55.782 56.100 0.008 0.000 1.027 1188 R CB 0.609 30.919 30.300 0.016 0.000 1.096 1188 R HN 0.036 nan 8.270 nan 0.000 0.502 1189 N N 0.734 119.444 118.700 0.015 0.000 2.061 1189 N HA -0.165 4.599 4.740 0.040 0.000 0.193 1189 N C 0.332 175.841 175.510 -0.001 0.000 1.030 1189 N CA 1.249 54.306 53.050 0.012 0.000 0.856 1189 N CB -0.144 38.356 38.487 0.022 0.000 1.023 1189 N HN 0.458 nan 8.380 nan 0.000 0.424 1190 V N 0.731 120.637 119.914 -0.014 0.000 2.717 1190 V HA -0.043 4.101 4.120 0.040 0.000 0.302 1190 V C 0.243 176.302 176.094 -0.058 0.000 1.097 1190 V CA -0.197 62.073 62.300 -0.050 0.000 1.262 1190 V CB -0.747 30.962 31.823 -0.191 0.000 0.846 1190 V HN 0.368 nan 8.190 nan 0.000 0.485 1191 S N 3.735 119.418 115.700 -0.027 0.000 2.523 1191 S HA 0.591 5.085 4.470 0.040 0.000 0.275 1191 S C 0.001 174.578 174.600 -0.039 0.000 1.281 1191 S CA 0.076 58.266 58.200 -0.017 0.000 1.050 1191 S CB 1.389 64.602 63.200 0.021 0.000 0.937 1191 S HN 1.486 nan 8.310 nan 0.000 0.492 1192 S N 1.735 117.407 115.700 -0.045 0.000 2.726 1192 S HA 0.809 5.303 4.470 0.040 0.000 0.308 1192 S C -1.343 173.239 174.600 -0.029 0.000 1.115 1192 S CA -0.884 57.277 58.200 -0.064 0.000 0.965 1192 S CB 1.147 64.275 63.200 -0.119 0.000 1.145 1192 S HN 0.960 nan 8.310 nan 0.000 0.532 1193 L N 3.076 124.279 121.223 -0.033 0.000 2.541 1193 L HA 0.652 5.016 4.340 0.040 0.000 0.266 1193 L C -1.269 175.595 176.870 -0.010 0.000 0.966 1193 L CA -0.312 54.532 54.840 0.007 0.000 0.871 1193 L CB 1.432 43.518 42.059 0.045 0.000 1.232 1193 L HN 0.746 nan 8.230 nan 0.000 0.408 1194 I N 5.769 126.334 120.570 -0.008 0.000 2.377 1194 I HA 0.778 4.972 4.170 0.040 0.000 0.293 1194 I C -1.360 174.782 176.117 0.043 0.000 0.987 1194 I CA -0.576 60.721 61.300 -0.004 0.000 1.185 1194 I CB 1.541 39.525 38.000 -0.027 0.000 1.341 1194 I HN 0.431 nan 8.210 nan 0.000 0.455 1195 V N 7.307 127.263 119.914 0.071 0.000 2.588 1195 V HA 0.221 4.365 4.120 0.040 0.000 0.304 1195 V C -0.773 175.421 176.094 0.167 0.000 1.042 1195 V CA -0.709 61.671 62.300 0.134 0.000 0.877 1195 V CB 1.576 33.485 31.823 0.143 0.000 0.996 1195 V HN 0.668 nan 8.190 nan 0.000 0.425 1196 Y N 3.577 123.938 120.300 0.102 0.000 2.624 1196 Y HA 0.224 4.805 4.550 0.052 0.000 0.354 1196 Y C 1.209 177.075 175.900 -0.057 0.000 1.051 1196 Y CA -0.125 57.999 58.100 0.040 0.000 1.377 1196 Y CB 1.076 39.588 38.460 0.087 0.000 1.168 1196 Y HN 0.544 nan 8.280 nan 0.000 0.525 1197 V N 7.944 127.594 119.914 -0.439 0.000 2.255 1197 V HA -0.242 3.902 4.120 0.040 0.000 0.247 1197 V C -0.734 174.740 176.094 -1.033 0.000 1.051 1197 V CA 1.889 63.737 62.300 -0.753 0.000 1.018 1197 V CB -1.573 29.834 31.823 -0.694 0.000 0.641 1197 V HN 0.668 nan 8.190 nan 0.000 0.445 1198 P HA -0.171 nan 4.420 nan 0.000 0.217 1198 P C 1.697 178.657 177.300 -0.567 0.000 1.148 1198 P CA 1.336 64.023 63.100 -0.689 0.000 0.828 1198 P CB 0.025 31.363 31.700 -0.604 0.000 0.783 1199 E N -0.705 119.069 120.200 -0.710 0.000 2.047 1199 E HA -0.141 4.233 4.350 0.040 0.000 0.191 1199 E C 1.863 178.033 176.600 -0.716 0.000 0.987 1199 E CA 0.853 56.964 56.400 -0.482 0.000 0.799 1199 E CB -0.953 28.613 29.700 -0.224 0.000 0.752 1199 E HN 0.101 nan 8.360 nan 0.000 0.449 1200 L N 0.476 121.162 121.223 -0.894 0.000 2.012 1200 L HA -0.142 4.221 4.340 0.040 0.000 0.210 1200 L C 2.292 179.011 176.870 -0.252 0.000 1.073 1200 L CA 1.698 56.102 54.840 -0.727 0.000 0.748 1200 L CB -0.962 40.870 42.059 -0.379 0.000 0.891 1200 L HN 0.120 nan 8.230 nan 0.000 0.431 1201 F N -0.702 119.049 119.950 -0.332 0.000 2.095 1201 F HA -0.252 4.305 4.527 0.050 0.000 0.298 1201 F C 2.796 178.448 175.800 -0.246 0.000 1.104 1201 F CA 0.932 58.760 58.000 -0.287 0.000 1.232 1201 F CB -0.324 38.498 39.000 -0.297 0.000 0.987 1201 F HN 0.087 nan 8.300 nan 0.000 0.475 1202 R N 0.692 121.167 120.500 -0.042 0.000 2.080 1202 R HA -0.227 4.137 4.340 0.040 0.000 0.236 1202 R C 2.117 178.389 176.300 -0.046 0.000 1.137 1202 R CA 2.054 58.123 56.100 -0.052 0.000 0.943 1202 R CB -0.445 29.810 30.300 -0.075 0.000 0.846 1202 R HN 0.252 nan 8.270 nan 0.000 0.431 1203 E N 0.341 120.470 120.200 -0.119 0.000 2.070 1203 E HA -0.218 4.156 4.350 0.040 0.000 0.197 1203 E C 1.986 178.598 176.600 0.020 0.000 1.004 1203 E CA 1.159 57.517 56.400 -0.070 0.000 0.805 1203 E CB -0.176 29.403 29.700 -0.202 0.000 0.744 1203 E HN 0.132 nan 8.360 nan 0.000 0.451 1204 L N 1.114 122.343 121.223 0.010 0.000 2.051 1204 L HA -0.279 4.085 4.340 0.040 0.000 0.214 1204 L C 2.035 178.982 176.870 0.130 0.000 1.076 1204 L CA 1.869 56.750 54.840 0.068 0.000 0.758 1204 L CB -1.005 41.053 42.059 -0.002 0.000 0.890 1204 L HN 0.229 nan 8.230 nan 0.000 0.433 1205 K N -0.456 119.985 120.400 0.068 0.000 2.097 1205 K HA -0.218 4.125 4.320 0.040 0.000 0.223 1205 K C 0.506 177.107 176.600 0.002 0.000 1.049 1205 K CA 1.646 57.986 56.287 0.089 0.000 0.956 1205 K CB -0.505 32.019 32.500 0.041 0.000 0.746 1205 K HN 0.480 nan 8.250 nan 0.000 0.461 1206 H N -1.234 117.935 119.070 0.164 0.000 2.917 1206 H HA 0.193 4.772 4.556 0.038 0.000 0.279 1206 H C 0.131 175.522 175.328 0.104 0.000 1.211 1206 H CA 0.194 56.314 56.048 0.120 0.000 1.534 1206 H CB 0.968 30.776 29.762 0.077 0.000 1.581 1206 H HN 0.264 nan 8.280 nan 0.000 0.510 1207 S N 0.903 116.730 115.700 0.213 0.000 2.208 1207 S HA -0.090 4.403 4.470 0.040 0.000 0.234 1207 S C 1.148 175.834 174.600 0.143 0.000 0.907 1207 S CA -0.259 58.038 58.200 0.162 0.000 1.616 1207 S CB -0.670 62.620 63.200 0.151 0.000 1.218 1207 S HN 0.287 nan 8.310 nan 0.000 0.588 1208 L N -0.001 121.316 121.223 0.156 0.000 2.650 1208 L HA 0.451 4.814 4.340 0.040 0.000 0.235 1208 L C 0.225 177.148 176.870 0.088 0.000 1.149 1208 L CA 0.015 54.933 54.840 0.130 0.000 0.887 1208 L CB -1.009 41.140 42.059 0.149 0.000 1.021 1208 L HN 0.085 nan 8.230 nan 0.000 0.441 1209 Q N 1.684 121.540 119.800 0.093 0.000 2.344 1209 Q HA 0.153 4.517 4.340 0.040 0.000 0.253 1209 Q C -0.613 175.421 176.000 0.057 0.000 1.050 1209 Q CA -0.008 55.837 55.803 0.069 0.000 0.912 1209 Q CB 0.303 29.088 28.738 0.078 0.000 1.258 1209 Q HN 0.264 nan 8.270 nan 0.000 0.443 1210 D N 3.375 123.801 120.400 0.044 0.000 2.890 1210 D HA -0.236 4.428 4.640 0.040 0.000 0.226 1210 D C -0.089 176.237 176.300 0.044 0.000 1.207 1210 D CA 0.986 55.008 54.000 0.038 0.000 0.764 1210 D CB -0.687 40.130 40.800 0.029 0.000 0.948 1210 D HN 0.543 nan 8.370 nan 0.000 0.404 1211 Q N -2.065 117.766 119.800 0.052 0.000 2.855 1211 Q HA -0.008 4.356 4.340 0.040 0.000 0.321 1211 Q C 0.907 176.943 176.000 0.060 0.000 0.764 1211 Q CA -0.060 55.774 55.803 0.052 0.000 1.031 1211 Q CB -0.930 27.832 28.738 0.040 0.000 1.242 1211 Q HN 0.152 nan 8.270 nan 0.000 0.483 1212 T N 1.475 116.062 114.554 0.055 0.000 2.857 1212 T HA -0.089 4.285 4.350 0.040 0.000 0.266 1212 T C 1.827 176.567 174.700 0.065 0.000 1.048 1212 T CA 2.116 64.247 62.100 0.051 0.000 1.139 1212 T CB -0.294 68.596 68.868 0.035 0.000 0.874 1212 T HN 0.476 nan 8.240 nan 0.000 0.455 1213 M N 2.432 122.081 119.600 0.083 0.000 2.192 1213 M HA -0.225 4.279 4.480 0.040 0.000 0.256 1213 M C 1.781 178.151 176.300 0.117 0.000 1.076 1213 M CA 2.314 57.682 55.300 0.112 0.000 1.075 1213 M CB -0.632 32.055 32.600 0.145 0.000 1.368 1213 M HN 0.231 nan 8.290 nan 0.000 0.406 1214 N N 1.301 120.064 118.700 0.105 0.000 2.512 1214 N HA -0.223 4.540 4.740 0.040 0.000 0.183 1214 N C 1.276 176.841 175.510 0.093 0.000 1.073 1214 N CA 1.656 54.770 53.050 0.106 0.000 0.911 1214 N CB -0.708 37.837 38.487 0.097 0.000 0.964 1214 N HN 0.892 nan 8.380 nan 0.000 0.447 1215 E N 0.359 120.607 120.200 0.080 0.000 2.478 1215 E HA -0.038 4.336 4.350 0.040 0.000 0.194 1215 E C 1.756 178.412 176.600 0.093 0.000 1.045 1215 E CA 0.100 56.544 56.400 0.074 0.000 0.868 1215 E CB 0.076 29.807 29.700 0.052 0.000 0.885 1215 E HN 0.322 nan 8.360 nan 0.000 0.505 1216 K N 0.913 121.373 120.400 0.101 0.000 2.128 1216 K HA 0.052 4.396 4.320 0.040 0.000 0.202 1216 K C 2.061 178.767 176.600 0.177 0.000 1.050 1216 K CA 0.352 56.710 56.287 0.118 0.000 0.966 1216 K CB 0.058 32.624 32.500 0.109 0.000 0.759 1216 K HN 0.173 nan 8.250 nan 0.000 0.454 1217 L N 1.281 122.599 121.223 0.159 0.000 2.131 1217 L HA -0.192 4.171 4.340 0.040 0.000 0.210 1217 L C 2.107 179.050 176.870 0.121 0.000 1.092 1217 L CA 1.117 56.051 54.840 0.156 0.000 0.759 1217 L CB -0.374 41.770 42.059 0.143 0.000 0.903 1217 L HN 0.314 nan 8.230 nan 0.000 0.435 1218 D N -0.806 119.655 120.400 0.103 0.000 2.117 1218 D HA -0.240 4.424 4.640 0.040 0.000 0.198 1218 D C 1.940 178.285 176.300 0.076 0.000 0.982 1218 D CA 1.129 55.160 54.000 0.052 0.000 0.828 1218 D CB 0.041 40.873 40.800 0.053 0.000 0.967 1218 D HN 0.333 nan 8.370 nan 0.000 0.464 1219 Y N 1.126 121.435 120.300 0.014 0.000 2.200 1219 Y HA -0.093 4.479 4.550 0.037 0.000 0.290 1219 Y C 2.211 178.133 175.900 0.038 0.000 1.137 1219 Y CA 1.278 59.391 58.100 0.023 0.000 1.163 1219 Y CB -0.315 38.159 38.460 0.023 0.000 0.988 1219 Y HN -0.014 nan 8.280 nan 0.000 0.518 1220 I N 0.155 120.811 120.570 0.143 0.000 2.394 1220 I HA -0.245 3.948 4.170 0.040 0.000 0.251 1220 I C 2.398 178.526 176.117 0.018 0.000 1.136 1220 I CA 1.585 62.925 61.300 0.066 0.000 1.425 1220 I CB -0.379 37.721 38.000 0.167 0.000 1.079 1220 I HN 0.208 nan 8.210 nan 0.000 0.425 1221 K N 1.190 121.602 120.400 0.019 0.000 2.155 1221 K HA -0.137 4.207 4.320 0.040 0.000 0.203 1221 K C 1.630 178.245 176.600 0.024 0.000 1.052 1221 K CA 1.253 57.549 56.287 0.014 0.000 0.948 1221 K CB 0.099 32.538 32.500 -0.101 0.000 0.728 1221 K HN 0.379 nan 8.250 nan 0.000 0.448 1222 K N 0.972 121.336 120.400 -0.060 0.000 2.374 1222 K HA 0.064 4.407 4.320 0.040 0.000 0.196 1222 K C 0.313 176.877 176.600 -0.061 0.000 1.023 1222 K CA -0.118 56.175 56.287 0.009 0.000 1.103 1222 K CB 0.750 33.237 32.500 -0.021 0.000 0.848 1222 K HN 0.016 nan 8.250 nan 0.000 0.528 1223 V N -0.626 119.174 119.914 -0.189 0.000 2.963 1223 V HA 0.052 4.196 4.120 0.040 0.000 0.306 1223 V C -1.697 174.381 176.094 -0.026 0.000 1.077 1223 V CA -1.352 60.818 62.300 -0.217 0.000 1.124 1223 V CB 0.660 32.306 31.823 -0.294 0.000 0.987 1223 V HN -0.084 nan 8.190 nan 0.000 0.487 1224 P HA -0.026 nan 4.420 nan 0.000 0.215 1224 P C 0.113 177.495 177.300 0.137 0.000 1.157 1224 P CA 1.069 64.232 63.100 0.105 0.000 0.868 1224 P CB 0.107 31.867 31.700 0.100 0.000 0.788 1225 V N -0.029 119.925 119.914 0.068 0.000 2.482 1225 V HA 0.304 4.448 4.120 0.040 0.000 0.295 1225 V C -0.636 175.485 176.094 0.045 0.000 1.026 1225 V CA -0.812 61.549 62.300 0.101 0.000 0.856 1225 V CB 2.011 33.857 31.823 0.038 0.000 1.001 1225 V HN -0.163 nan 8.190 nan 0.000 0.424 1226 L N 6.185 127.458 121.223 0.084 0.000 2.317 1226 L HA 0.758 5.122 4.340 0.040 0.000 0.281 1226 L C -0.460 176.421 176.870 0.018 0.000 1.024 1226 L CA -0.157 54.703 54.840 0.033 0.000 0.810 1226 L CB 1.607 43.689 42.059 0.038 0.000 1.240 1226 L HN 0.674 nan 8.230 nan 0.000 0.427 1227 M N 6.749 126.331 119.600 -0.030 0.000 2.106 1227 M HA 0.406 4.910 4.480 0.040 0.000 0.288 1227 M C -1.359 174.922 176.300 -0.031 0.000 0.941 1227 M CA -0.306 54.962 55.300 -0.054 0.000 0.934 1227 M CB 1.653 34.173 32.600 -0.133 0.000 1.551 1227 M HN 0.384 nan 8.290 nan 0.000 0.437 1228 L N 2.728 123.922 121.223 -0.049 0.000 2.259 1228 L HA 0.346 4.710 4.340 0.040 0.000 0.288 1228 L C -0.208 176.696 176.870 0.056 0.000 1.051 1228 L CA -0.548 54.306 54.840 0.024 0.000 0.824 1228 L CB 0.500 42.626 42.059 0.112 0.000 1.206 1228 L HN 0.542 nan 8.230 nan 0.000 0.429 1229 D N 4.097 124.528 120.400 0.051 0.000 2.351 1229 D HA 0.039 4.702 4.640 0.040 0.000 0.251 1229 D C 0.010 176.346 176.300 0.059 0.000 1.137 1229 D CA 0.248 54.298 54.000 0.083 0.000 0.879 1229 D CB 0.701 41.595 40.800 0.156 0.000 1.181 1229 D HN 0.613 nan 8.370 nan 0.000 0.448 1230 D N 3.013 123.444 120.400 0.051 0.000 3.163 1230 D HA -0.261 4.403 4.640 0.040 0.000 0.207 1230 D C -0.778 175.511 176.300 -0.019 0.000 1.209 1230 D CA 0.412 54.426 54.000 0.023 0.000 0.905 1230 D CB -1.162 39.683 40.800 0.075 0.000 0.832 1230 D HN 0.374 nan 8.370 nan 0.000 0.387 1231 L N 1.248 122.477 121.223 0.009 0.000 2.464 1231 L HA 0.523 4.887 4.340 0.040 0.000 0.264 1231 L C 1.882 178.798 176.870 0.077 0.000 1.199 1231 L CA 1.263 56.110 54.840 0.012 0.000 0.818 1231 L CB 0.570 42.690 42.059 0.101 0.000 1.102 1231 L HN 0.929 nan 8.230 nan 0.000 0.473 1232 G N 2.084 110.924 108.800 0.066 0.000 2.527 1232 G HA2 0.094 4.078 3.960 0.040 0.000 0.227 1232 G HA3 0.094 4.078 3.960 0.040 0.000 0.227 1232 G C 0.032 175.040 174.900 0.181 0.000 1.291 1232 G CA -0.455 44.692 45.100 0.078 0.000 0.904 1232 G HN 1.916 nan 8.290 nan 0.000 0.577 1233 A N -0.631 122.384 122.820 0.325 0.000 1.900 1233 A HA 0.345 4.688 4.320 0.040 0.000 0.251 1233 A C 0.827 178.536 177.584 0.209 0.000 1.334 1233 A CA 2.891 55.104 52.037 0.294 0.000 0.728 1233 A CB -1.717 17.408 19.000 0.209 0.000 1.197 1233 A HN 2.482 nan 8.150 nan 0.000 0.278 1234 E N -1.568 118.774 120.200 0.238 0.000 8.435 1234 E HA 0.152 4.526 4.350 0.040 0.000 0.217 1234 E C 0.461 177.151 176.600 0.150 0.000 1.449 1234 E CA 1.123 57.623 56.400 0.167 0.000 2.520 1234 E CB -1.259 28.500 29.700 0.099 0.000 1.364 1234 E HN 2.873 nan 8.360 nan 0.000 0.460 1238 S N 1.050 116.645 115.700 -0.175 0.000 2.439 1238 S HA 0.010 4.504 4.470 0.040 0.000 0.224 1238 S C 1.759 176.310 174.600 -0.082 0.000 1.029 1238 S CA 0.544 58.687 58.200 -0.094 0.000 0.946 1238 S CB -0.375 62.841 63.200 0.025 0.000 0.797 1238 S HN 0.879 nan 8.310 nan 0.000 0.504 1239 W N 1.649 122.904 121.300 -0.076 0.000 2.770 1239 W HA 0.299 4.986 4.660 0.046 0.000 0.256 1239 W C 1.064 177.535 176.519 -0.080 0.000 1.291 1239 W CA 0.041 57.349 57.345 -0.062 0.000 1.396 1239 W CB -0.798 28.627 29.460 -0.058 0.000 1.114 1239 W HN 0.104 nan 8.180 nan 0.000 0.637 1240 V N 2.184 121.489 119.914 -1.015 0.000 2.407 1240 V HA -0.210 3.934 4.120 0.040 0.000 0.245 1240 V C 2.946 178.681 176.094 -0.599 0.000 1.041 1240 V CA 2.294 63.955 62.300 -1.064 0.000 1.040 1240 V CB -0.744 30.312 31.823 -1.278 0.000 0.671 1240 V HN 0.124 nan 8.190 nan 0.000 0.455 1241 R N 1.061 121.269 120.500 -0.487 0.000 2.075 1241 R HA -0.214 4.150 4.340 0.040 0.000 0.230 1241 R C 2.095 178.397 176.300 0.004 0.000 1.140 1241 R CA 2.304 58.274 56.100 -0.217 0.000 0.928 1241 R CB -0.796 29.427 30.300 -0.129 0.000 0.834 1241 R HN 0.610 nan 8.270 nan 0.000 0.429 1242 D N -0.848 119.537 120.400 -0.026 0.000 2.363 1242 D HA -0.117 4.547 4.640 0.040 0.000 0.220 1242 D C 0.379 176.703 176.300 0.040 0.000 0.994 1242 D CA 0.802 54.813 54.000 0.019 0.000 0.890 1242 D CB 0.105 40.918 40.800 0.022 0.000 0.906 1242 D HN 0.279 nan 8.370 nan 0.000 0.530 1243 D N -0.760 119.668 120.400 0.046 0.000 2.482 1243 D HA 0.052 4.715 4.640 0.040 0.000 0.251 1243 D C 2.111 178.467 176.300 0.092 0.000 1.073 1243 D CA 0.244 54.303 54.000 0.099 0.000 0.892 1243 D CB 1.076 42.001 40.800 0.208 0.000 1.202 1243 D HN 0.097 nan 8.370 nan 0.000 0.496 1244 V N 0.665 120.599 119.914 0.034 0.000 2.403 1244 V HA 0.028 4.172 4.120 0.040 0.000 0.239 1244 V C 2.088 178.292 176.094 0.184 0.000 1.041 1244 V CA 0.666 63.008 62.300 0.070 0.000 1.051 1244 V CB -0.488 31.302 31.823 -0.055 0.000 0.704 1244 V HN 0.080 nan 8.190 nan 0.000 0.472 1245 F N 1.742 121.668 119.950 -0.041 0.000 2.031 1245 F HA -0.047 4.510 4.527 0.050 0.000 0.295 1245 F C 2.402 178.256 175.800 0.091 0.000 1.133 1245 F CA 1.603 59.648 58.000 0.075 0.000 1.188 1245 F CB -0.597 38.407 39.000 0.006 0.000 0.974 1245 F HN 0.214 nan 8.300 nan 0.000 0.473 1246 G N 0.791 109.594 108.800 0.005 0.000 2.631 1246 G HA2 -0.314 3.670 3.960 0.040 0.000 0.219 1246 G HA3 -0.314 3.670 3.960 0.040 0.000 0.219 1246 G C -0.878 173.993 174.900 -0.048 0.000 1.214 1246 G CA 1.305 46.341 45.100 -0.107 0.000 0.785 1246 G HN 0.300 nan 8.290 nan 0.000 0.596 1247 P HA -0.090 nan 4.420 nan 0.000 0.216 1247 P C 1.903 179.267 177.300 0.107 0.000 1.150 1247 P CA 0.911 64.051 63.100 0.068 0.000 0.843 1247 P CB -0.098 31.647 31.700 0.076 0.000 0.787 1248 I N -1.846 118.787 120.570 0.105 0.000 2.142 1248 I HA -0.248 3.946 4.170 0.040 0.000 0.240 1248 I C 1.979 178.177 176.117 0.135 0.000 1.078 1248 I CA 1.357 62.744 61.300 0.145 0.000 1.343 1248 I CB -0.823 37.298 38.000 0.202 0.000 1.046 1248 I HN -0.104 nan 8.210 nan 0.000 0.405 1249 L N 0.228 121.460 121.223 0.014 0.000 2.046 1249 L HA -0.235 4.129 4.340 0.040 0.000 0.208 1249 L C 2.572 179.475 176.870 0.056 0.000 1.077 1249 L CA 1.728 56.572 54.840 0.008 0.000 0.747 1249 L CB -1.150 40.816 42.059 -0.154 0.000 0.896 1249 L HN 0.317 nan 8.230 nan 0.000 0.432 1250 Q N -1.720 118.104 119.800 0.040 0.000 2.124 1250 Q HA -0.268 4.096 4.340 0.040 0.000 0.202 1250 Q C 2.335 178.414 176.000 0.132 0.000 0.977 1250 Q CA 1.695 57.528 55.803 0.050 0.000 0.850 1250 Q CB -0.200 28.554 28.738 0.027 0.000 0.901 1250 Q HN 0.546 nan 8.270 nan 0.000 0.429 1251 Y N 0.710 121.058 120.300 0.080 0.000 2.163 1251 Y HA -0.123 4.451 4.550 0.039 0.000 0.288 1251 Y C 1.927 177.932 175.900 0.176 0.000 1.136 1251 Y CA 1.602 59.790 58.100 0.147 0.000 1.147 1251 Y CB 0.115 38.646 38.460 0.118 0.000 0.987 1251 Y HN -0.011 nan 8.280 nan 0.000 0.509 1252 R N -0.554 120.100 120.500 0.257 0.000 2.285 1252 R HA -0.099 4.265 4.340 0.040 0.000 0.213 1252 R C 2.016 178.376 176.300 0.099 0.000 1.068 1252 R CA 1.228 57.428 56.100 0.166 0.000 1.004 1252 R CB -0.200 30.218 30.300 0.197 0.000 0.873 1252 R HN 0.463 nan 8.270 nan 0.000 0.467 1253 M N -0.684 118.976 119.600 0.100 0.000 2.191 1253 M HA -0.049 4.455 4.480 0.040 0.000 0.262 1253 M C 1.878 178.213 176.300 0.058 0.000 1.083 1253 M CA 1.281 56.647 55.300 0.109 0.000 1.154 1253 M CB -0.193 32.406 32.600 -0.002 0.000 1.344 1253 M HN 0.066 nan 8.290 nan 0.000 0.431 1254 F N 1.594 121.475 119.950 -0.115 0.000 2.161 1254 F HA -0.204 4.346 4.527 0.039 0.000 0.300 1254 F C 2.075 177.774 175.800 -0.169 0.000 1.089 1254 F CA 1.597 59.507 58.000 -0.151 0.000 1.282 1254 F CB -0.126 38.752 39.000 -0.204 0.000 1.010 1254 F HN 0.087 nan 8.300 nan 0.000 0.485 1255 E N 0.152 120.051 120.200 -0.501 0.000 2.478 1255 E HA -0.054 4.320 4.350 0.040 0.000 0.194 1255 E C 0.062 176.515 176.600 -0.245 0.000 1.045 1255 E CA 0.274 56.366 56.400 -0.515 0.000 0.868 1255 E CB -0.312 29.142 29.700 -0.411 0.000 0.885 1255 E HN 0.412 nan 8.360 nan 0.000 0.505 1256 N N 0.590 119.217 118.700 -0.123 0.000 2.738 1256 N HA -0.193 4.571 4.740 0.040 0.000 0.249 1256 N C -0.901 174.631 175.510 0.036 0.000 1.047 1256 N CA 0.527 53.568 53.050 -0.015 0.000 0.707 1256 N CB -1.507 36.947 38.487 -0.055 0.000 0.937 1256 N HN 0.188 nan 8.380 nan 0.000 0.545 1257 L N 0.824 122.093 121.223 0.076 0.000 2.257 1257 L HA 0.388 4.752 4.340 0.040 0.000 0.290 1257 L C -1.851 175.132 176.870 0.190 0.000 1.044 1257 L CA -1.639 53.286 54.840 0.142 0.000 0.810 1257 L CB 1.088 43.231 42.059 0.140 0.000 1.193 1257 L HN -0.194 nan 8.230 nan 0.000 0.425 1258 P HA -0.008 nan 4.420 nan 0.000 0.262 1258 P C -0.680 176.756 177.300 0.227 0.000 1.182 1258 P CA 0.471 63.771 63.100 0.334 0.000 0.761 1258 P CB 0.521 32.643 31.700 0.704 0.000 0.795 1259 T N 4.089 118.667 114.554 0.040 0.000 2.879 1259 T HA 0.577 4.951 4.350 0.040 0.000 0.290 1259 T C -0.799 173.683 174.700 -0.363 0.000 0.993 1259 T CA -0.174 61.878 62.100 -0.080 0.000 0.975 1259 T CB 0.262 69.052 68.868 -0.130 0.000 0.981 1259 T HN -0.013 nan 8.240 nan 0.000 0.439 1260 F N 2.537 122.209 119.950 -0.464 0.000 2.523 1260 F HA 0.858 5.407 4.527 0.038 0.000 0.329 1260 F C -0.353 175.087 175.800 -0.601 0.000 1.061 1260 F CA -1.285 56.476 58.000 -0.398 0.000 0.967 1260 F CB 1.249 40.099 39.000 -0.249 0.000 1.218 1260 F HN 0.459 nan 8.300 nan 0.000 0.480 1261 F N -1.212 118.820 119.950 0.137 0.000 2.685 1261 F HA 0.719 5.266 4.527 0.033 0.000 0.315 1261 F C -0.419 175.271 175.800 -0.183 0.000 1.126 1261 F CA -1.131 56.871 58.000 0.003 0.000 0.950 1261 F CB 2.153 41.166 39.000 0.022 0.000 1.360 1261 F HN 0.391 nan 8.300 nan 0.000 0.469 1262 T N -1.576 112.966 114.554 -0.020 0.000 3.105 1262 T HA 0.677 5.051 4.350 0.040 0.000 0.321 1262 T C -1.172 173.422 174.700 -0.176 0.000 1.135 1262 T CA -0.722 61.283 62.100 -0.159 0.000 1.053 1262 T CB 1.533 70.365 68.868 -0.060 0.000 1.133 1262 T HN 0.877 nan 8.240 nan 0.000 0.463 1263 S N 1.365 116.915 115.700 -0.250 0.000 2.537 1263 S HA 0.441 4.935 4.470 0.040 0.000 0.270 1263 S C 0.124 174.617 174.600 -0.179 0.000 1.142 1263 S CA -0.757 57.371 58.200 -0.120 0.000 0.870 1263 S CB 1.576 64.770 63.200 -0.010 0.000 1.112 1263 S HN 0.639 nan 8.310 nan 0.000 0.466 1264 N N 1.157 119.635 118.700 -0.370 0.000 2.550 1264 N HA 0.146 4.910 4.740 0.040 0.000 0.186 1264 N C -0.625 174.360 175.510 -0.874 0.000 1.110 1264 N CA 0.797 53.367 53.050 -0.801 0.000 0.912 1264 N CB -0.318 37.384 38.487 -1.309 0.000 0.968 1264 N HN 0.513 nan 8.380 nan 0.000 0.448 1265 F N 0.554 120.433 119.950 -0.119 0.000 2.556 1265 F HA 0.297 4.845 4.527 0.036 0.000 0.327 1265 F C 0.722 176.503 175.800 -0.032 0.000 1.059 1265 F CA -1.762 56.186 58.000 -0.087 0.000 0.953 1265 F CB 0.806 39.697 39.000 -0.182 0.000 1.227 1265 F HN -0.138 nan 8.300 nan 0.000 0.478 1266 D N 1.226 121.637 120.400 0.018 0.000 2.354 1266 D HA 0.118 4.782 4.640 0.040 0.000 0.247 1266 D C 0.879 177.042 176.300 -0.229 0.000 1.138 1266 D CA -0.338 53.417 54.000 -0.408 0.000 0.958 1266 D CB 1.188 41.716 40.800 -0.454 0.000 1.144 1266 D HN 0.592 nan 8.370 nan 0.000 0.458 1267 M N 0.207 119.558 119.600 -0.417 0.000 2.089 1267 M HA -0.274 4.230 4.480 0.040 0.000 0.257 1267 M C 2.081 178.187 176.300 -0.323 0.000 1.071 1267 M CA 2.059 57.091 55.300 -0.446 0.000 1.096 1267 M CB -0.468 31.786 32.600 -0.576 0.000 1.330 1267 M HN 0.415 nan 8.290 nan 0.000 0.403 1268 Q N -0.166 119.462 119.800 -0.287 0.000 2.170 1268 Q HA -0.207 4.157 4.340 0.040 0.000 0.203 1268 Q C 1.979 177.782 176.000 -0.328 0.000 0.976 1268 Q CA 1.343 56.961 55.803 -0.308 0.000 0.858 1268 Q CB -0.259 28.364 28.738 -0.191 0.000 0.907 1268 Q HN 0.376 nan 8.270 nan 0.000 0.433 1269 Q N -0.510 119.196 119.800 -0.158 0.000 2.354 1269 Q HA 0.038 4.402 4.340 0.040 0.000 0.203 1269 Q C 1.378 177.279 176.000 -0.165 0.000 0.933 1269 Q CA 0.427 56.196 55.803 -0.057 0.000 0.901 1269 Q CB 0.050 28.853 28.738 0.109 0.000 1.007 1269 Q HN 0.374 nan 8.270 nan 0.000 0.495 1270 L N -0.475 120.631 121.223 -0.196 0.000 2.313 1270 L HA 0.233 4.597 4.340 0.040 0.000 0.214 1270 L C 1.670 178.419 176.870 -0.202 0.000 1.119 1270 L CA 1.427 56.108 54.840 -0.265 0.000 0.809 1270 L CB -0.510 41.483 42.059 -0.110 0.000 0.933 1270 L HN 0.171 nan 8.230 nan 0.000 0.449 1271 A N -1.179 121.494 122.820 -0.244 0.000 1.843 1271 A HA -0.148 4.195 4.320 0.040 0.000 0.213 1271 A C 2.068 179.557 177.584 -0.158 0.000 1.202 1271 A CA 1.366 53.262 52.037 -0.234 0.000 0.607 1271 A CB -0.982 17.807 19.000 -0.352 0.000 0.847 1271 A HN 0.616 nan 8.150 nan 0.000 0.445 1272 H N -2.366 116.638 119.070 -0.111 0.000 2.518 1272 H HA -0.129 4.450 4.556 0.039 0.000 0.289 1272 H C 2.002 177.218 175.328 -0.187 0.000 1.051 1272 H CA 1.147 57.121 56.048 -0.123 0.000 1.280 1272 H CB 0.014 29.726 29.762 -0.084 0.000 1.380 1272 H HN 0.734 nan 8.280 nan 0.000 0.566 1273 H N 0.255 119.181 119.070 -0.239 0.000 2.307 1273 H HA -0.055 4.524 4.556 0.038 0.000 0.303 1273 H C 1.634 176.639 175.328 -0.538 0.000 1.073 1273 H CA 0.909 56.711 56.048 -0.411 0.000 1.338 1273 H CB 0.060 29.475 29.762 -0.578 0.000 1.389 1273 H HN 0.109 nan 8.280 nan 0.000 0.503 1274 L N 0.553 121.622 121.223 -0.256 0.000 2.633 1274 L HA -0.079 4.284 4.340 0.040 0.000 0.235 1274 L C 2.016 178.714 176.870 -0.288 0.000 1.163 1274 L CA 1.276 55.961 54.840 -0.258 0.000 0.859 1274 L CB -0.717 41.294 42.059 -0.079 0.000 0.973 1274 L HN 0.351 nan 8.230 nan 0.000 0.451 1275 T N -2.015 112.346 114.554 -0.321 0.000 2.904 1275 T HA -0.065 4.309 4.350 0.040 0.000 0.267 1275 T C 0.369 175.007 174.700 -0.102 0.000 1.059 1275 T CA 0.112 62.108 62.100 -0.173 0.000 1.137 1275 T CB -0.289 68.520 68.868 -0.098 0.000 0.879 1275 T HN 0.159 nan 8.240 nan 0.000 0.467 1282 E N 0.116 120.316 120.200 0.001 0.000 1.237 1282 E HA -0.026 4.348 4.350 0.040 0.000 0.205 1282 E C 0.129 176.732 176.600 0.004 0.000 0.979 1282 E CA 0.493 56.895 56.400 0.002 0.000 0.945 1282 E CB -0.002 29.700 29.700 0.005 0.000 4.739 1282 E HN 0.389 nan 8.360 nan 0.000 0.646 1283 E N 0.235 120.439 120.200 0.007 0.000 2.489 1283 E HA -0.005 4.369 4.350 0.040 0.000 0.193 1283 E C 1.273 177.874 176.600 0.001 0.000 1.057 1283 E CA 0.483 56.888 56.400 0.009 0.000 0.866 1283 E CB 0.292 30.003 29.700 0.018 0.000 0.916 1283 E HN -0.083 nan 8.360 nan 0.000 0.500 1284 K N -0.052 120.349 120.400 0.000 0.000 2.103 1284 K HA -0.052 4.291 4.320 0.040 0.000 0.204 1284 K C 1.672 178.271 176.600 -0.002 0.000 1.052 1284 K CA 0.910 57.199 56.287 0.003 0.000 0.945 1284 K CB -0.195 32.307 32.500 0.003 0.000 0.722 1284 K HN -0.025 nan 8.250 nan 0.000 0.443 1285 V N 1.421 121.332 119.914 -0.004 0.000 2.453 1285 V HA -0.166 3.978 4.120 0.040 0.000 0.247 1285 V C 2.061 178.147 176.094 -0.013 0.000 1.048 1285 V CA 1.476 63.770 62.300 -0.009 0.000 1.049 1285 V CB -0.330 31.488 31.823 -0.008 0.000 0.672 1285 V HN 0.269 nan 8.190 nan 0.000 0.457 1286 K N 0.766 121.161 120.400 -0.008 0.000 2.026 1286 K HA -0.082 4.262 4.320 0.040 0.000 0.208 1286 K C 2.269 178.860 176.600 -0.015 0.000 1.048 1286 K CA 1.615 57.897 56.287 -0.008 0.000 0.929 1286 K CB -0.713 31.789 32.500 0.004 0.000 0.713 1286 K HN 0.454 nan 8.250 nan 0.000 0.439 1287 A N 1.546 124.355 122.820 -0.017 0.000 2.015 1287 A HA -0.029 4.315 4.320 0.040 0.000 0.219 1287 A C 2.387 179.942 177.584 -0.048 0.000 1.163 1287 A CA 1.729 53.748 52.037 -0.031 0.000 0.646 1287 A CB -0.435 18.541 19.000 -0.040 0.000 0.806 1287 A HN 0.319 nan 8.150 nan 0.000 0.448 1288 A N 1.092 123.887 122.820 -0.040 0.000 1.855 1288 A HA -0.154 4.189 4.320 0.040 0.000 0.215 1288 A C 2.263 179.816 177.584 -0.052 0.000 1.191 1288 A CA 1.569 53.578 52.037 -0.047 0.000 0.613 1288 A CB -0.519 18.463 19.000 -0.031 0.000 0.829 1288 A HN 0.628 nan 8.150 nan 0.000 0.442 1289 R N -0.262 120.212 120.500 -0.043 0.000 2.148 1289 R HA -0.010 4.354 4.340 0.040 0.000 0.227 1289 R C 1.748 178.009 176.300 -0.064 0.000 1.103 1289 R CA 1.502 57.572 56.100 -0.050 0.000 0.983 1289 R CB -0.656 29.619 30.300 -0.043 0.000 0.874 1289 R HN 0.452 nan 8.270 nan 0.000 0.451 1290 I N 0.765 121.298 120.570 -0.062 0.000 2.500 1290 I HA -0.090 4.104 4.170 0.040 0.000 0.252 1290 I C 1.741 177.800 176.117 -0.097 0.000 1.142 1290 I CA 0.899 62.150 61.300 -0.082 0.000 1.451 1290 I CB -0.125 37.851 38.000 -0.041 0.000 1.093 1290 I HN 0.144 nan 8.210 nan 0.000 0.430 1291 M N 0.721 120.264 119.600 -0.096 0.000 2.254 1291 M HA -0.130 4.374 4.480 0.040 0.000 0.265 1291 M C 1.828 178.051 176.300 -0.129 0.000 1.066 1291 M CA 1.430 56.647 55.300 -0.138 0.000 1.123 1291 M CB -0.402 32.105 32.600 -0.155 0.000 1.388 1291 M HN 0.005 nan 8.290 nan 0.000 0.425 1292 E N -0.182 119.965 120.200 -0.088 0.000 2.118 1292 E HA -0.159 4.215 4.350 0.040 0.000 0.195 1292 E C 2.029 178.617 176.600 -0.020 0.000 0.992 1292 E CA 1.424 57.792 56.400 -0.053 0.000 0.804 1292 E CB -0.001 29.671 29.700 -0.047 0.000 0.741 1292 E HN 0.429 nan 8.360 nan 0.000 0.458 1293 R N -0.130 120.341 120.500 -0.047 0.000 2.062 1293 R HA -0.077 4.287 4.340 0.040 0.000 0.231 1293 R C 2.278 178.610 176.300 0.054 0.000 1.136 1293 R CA 1.368 57.462 56.100 -0.010 0.000 0.948 1293 R CB -0.426 29.834 30.300 -0.066 0.000 0.845 1293 R HN 0.206 nan 8.270 nan 0.000 0.430 1294 I N 1.150 121.688 120.570 -0.054 0.000 2.151 1294 I HA -0.299 3.894 4.170 0.040 0.000 0.243 1294 I C 2.329 178.403 176.117 -0.072 0.000 1.080 1294 I CA 1.646 62.867 61.300 -0.133 0.000 1.339 1294 I CB -0.952 36.779 38.000 -0.448 0.000 1.039 1294 I HN 0.189 nan 8.210 nan 0.000 0.409 1295 R N -0.280 120.153 120.500 -0.111 0.000 2.083 1295 R HA -0.234 4.130 4.340 0.040 0.000 0.237 1295 R C 2.405 178.740 176.300 0.057 0.000 1.137 1295 R CA 1.665 57.718 56.100 -0.078 0.000 0.951 1295 R CB -0.661 29.585 30.300 -0.091 0.000 0.851 1295 R HN 0.343 nan 8.270 nan 0.000 0.434 1296 Y N 0.788 121.081 120.300 -0.012 0.000 2.333 1296 Y HA -0.138 4.435 4.550 0.038 0.000 0.290 1296 Y C 1.587 177.525 175.900 0.063 0.000 1.144 1296 Y CA 1.354 59.469 58.100 0.025 0.000 1.228 1296 Y CB 0.130 38.600 38.460 0.017 0.000 0.985 1296 Y HN -0.004 nan 8.280 nan 0.000 0.542 1297 L N -0.747 120.618 121.223 0.238 0.000 2.354 1297 L HA 0.289 4.652 4.340 0.040 0.000 0.212 1297 L C 0.774 177.735 176.870 0.152 0.000 1.091 1297 L CA 0.256 55.222 54.840 0.211 0.000 0.828 1297 L CB -0.073 42.182 42.059 0.327 0.000 0.973 1297 L HN 0.162 nan 8.230 nan 0.000 0.461 1298 A N -1.401 121.527 122.820 0.179 0.000 2.449 1298 A HA 0.487 4.830 4.320 0.040 0.000 0.302 1298 A C -1.919 175.718 177.584 0.089 0.000 1.048 1298 A CA -0.332 51.789 52.037 0.139 0.000 0.708 1298 A CB 0.893 20.125 19.000 0.386 0.000 1.274 1298 A HN 0.076 nan 8.150 nan 0.000 0.410 1299 Y N 4.142 124.384 120.300 -0.097 0.000 2.341 1299 Y HA 0.535 5.109 4.550 0.040 0.000 0.340 1299 Y C -2.295 173.551 175.900 -0.090 0.000 0.997 1299 Y CA -2.351 55.691 58.100 -0.097 0.000 1.149 1299 Y CB 1.509 39.915 38.460 -0.090 0.000 1.171 1299 Y HN 0.458 nan 8.280 nan 0.000 0.494 1300 P HA 0.234 nan 4.420 nan 0.000 0.282 1300 P C -1.117 176.037 177.300 -0.242 0.000 1.262 1300 P CA 0.053 63.044 63.100 -0.182 0.000 0.773 1300 P CB 1.431 33.020 31.700 -0.185 0.000 0.879 1301 I N 2.352 122.908 120.570 -0.022 0.000 2.439 1301 I HA 0.226 4.420 4.170 0.040 0.000 0.283 1301 I C 0.708 176.722 176.117 -0.171 0.000 1.023 1301 I CA -0.645 60.620 61.300 -0.058 0.000 1.100 1301 I CB 1.551 39.530 38.000 -0.036 0.000 1.238 1301 I HN 0.337 nan 8.210 nan 0.000 0.445 1302 E N 6.650 126.694 120.200 -0.261 0.000 2.360 1302 E HA 0.380 4.754 4.350 0.040 0.000 0.269 1302 E C -0.994 175.424 176.600 -0.303 0.000 1.022 1302 E CA -0.419 55.636 56.400 -0.575 0.000 0.887 1302 E CB 0.863 30.379 29.700 -0.308 0.000 0.990 1302 E HN 0.496 nan 8.360 nan 0.000 0.426 1303 I N 1.036 121.419 120.570 -0.312 0.000 2.646 1303 I HA 0.609 4.803 4.170 0.040 0.000 0.299 1303 I C -0.461 175.586 176.117 -0.118 0.000 1.036 1303 I CA -0.438 60.765 61.300 -0.161 0.000 1.074 1303 I CB 2.030 39.950 38.000 -0.132 0.000 1.258 1303 I HN 0.512 nan 8.210 nan 0.000 0.430 1304 T N 0.000 114.514 114.554 -0.067 0.000 3.816 1304 T HA 0.000 4.374 4.350 0.040 0.000 0.228 1304 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 1304 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 1304 T HN 0.000 nan 8.240 nan 0.000 0.658