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 3oxu_1_D DATA FIRST_RESID 1107 DATA SEQUENCE GKcGPPPPID NGDITSFPLS VYAPASSVEY QcQNLYQLEG NKRITcRNGQ DATA SEQUENCE WSEPPKcLHP cVISREIMEN YNIALRWTAK QKLYSRTGES VEFVcKRGYR DATA SEQUENCE LSSRSHTLRT TcWDGKLEYP TcAKR 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 1107 G HA2 0.000 nan 3.960 nan 0.000 0.244 1107 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1107 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1107 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 1108 K N 0.141 120.511 120.400 -0.051 0.000 2.202 1108 K HA 0.544 4.864 4.320 0.001 0.000 0.264 1108 K C 0.152 176.701 176.600 -0.084 0.000 1.010 1108 K CA -0.367 55.889 56.287 -0.051 0.000 0.940 1108 K CB 1.358 33.853 32.500 -0.008 0.000 0.983 1108 K HN 0.291 nan 8.250 nan 0.000 0.475 1109 c N 1.385 119.909 118.600 -0.126 0.000 2.351 1109 c HA 0.493 5.064 4.570 0.001 0.000 0.359 1109 c C 1.307 175.457 174.090 0.100 0.000 1.193 1109 c CA -0.650 55.564 56.329 -0.191 0.000 2.270 1109 c CB 0.948 42.990 42.510 -0.779 0.000 2.369 1109 c HN 0.974 nan 8.230 nan 0.000 0.553 1110 G N 1.348 110.252 108.800 0.174 0.000 2.509 1110 G HA2 0.510 4.471 3.960 0.001 0.000 0.269 1110 G HA3 0.510 4.471 3.960 0.001 0.000 0.269 1110 G C -2.841 172.381 174.900 0.536 0.000 1.416 1110 G CA -0.551 44.731 45.100 0.303 0.000 1.052 1110 G HN 0.533 nan 8.290 nan 0.000 0.542 1111 P HA 0.221 nan 4.420 nan 0.000 0.271 1111 P C -2.256 175.116 177.300 0.120 0.000 1.218 1111 P CA -0.912 62.392 63.100 0.340 0.000 0.780 1111 P CB 0.512 32.334 31.700 0.204 0.000 0.901 1112 P HA 0.164 nan 4.420 nan 0.000 0.271 1112 P C -2.377 174.742 177.300 -0.301 0.000 1.218 1112 P CA -1.327 61.276 63.100 -0.828 0.000 0.780 1112 P CB -0.779 30.265 31.700 -1.094 0.000 0.901 1113 P HA 0.247 nan 4.420 nan 0.000 0.274 1113 P C -2.372 174.936 177.300 0.013 0.000 1.237 1113 P CA -1.517 61.553 63.100 -0.050 0.000 0.793 1113 P CB -0.817 30.859 31.700 -0.040 0.000 0.977 1114 P HA 0.350 nan 4.420 nan 0.000 0.281 1114 P C -0.509 176.777 177.300 -0.023 0.000 1.249 1114 P CA -0.248 62.861 63.100 0.015 0.000 0.810 1114 P CB 0.940 32.638 31.700 -0.004 0.000 1.008 1115 I N -1.962 118.590 120.570 -0.030 0.000 2.730 1115 I HA 0.487 4.658 4.170 0.001 0.000 0.298 1115 I C -0.769 175.291 176.117 -0.095 0.000 1.089 1115 I CA -1.188 60.049 61.300 -0.105 0.000 1.041 1115 I CB 2.194 40.060 38.000 -0.223 0.000 1.235 1115 I HN -0.017 nan 8.210 nan 0.000 0.423 1116 D N 4.696 125.036 120.400 -0.100 0.000 2.458 1116 D HA 0.066 4.706 4.640 0.001 0.000 0.243 1116 D C 0.335 176.497 176.300 -0.230 0.000 1.146 1116 D CA 0.788 54.715 54.000 -0.122 0.000 0.877 1116 D CB 0.311 41.073 40.800 -0.063 0.000 1.176 1116 D HN 0.723 nan 8.370 nan 0.000 0.461 1117 N N 0.677 119.187 118.700 -0.318 0.000 2.714 1117 N HA -0.165 4.575 4.740 0.001 0.000 0.250 1117 N C 0.307 175.571 175.510 -0.410 0.000 1.117 1117 N CA 1.307 54.023 53.050 -0.558 0.000 0.719 1117 N CB -1.031 36.742 38.487 -1.190 0.000 1.081 1117 N HN 0.623 nan 8.380 nan 0.000 0.557 1118 G N -1.373 107.294 108.800 -0.221 0.000 2.645 1118 G HA2 0.572 4.533 3.960 0.001 0.000 0.292 1118 G HA3 0.572 4.533 3.960 0.001 0.000 0.292 1118 G C -1.904 172.974 174.900 -0.036 0.000 1.415 1118 G CA -0.147 44.883 45.100 -0.118 0.000 0.785 1118 G HN 0.064 nan 8.290 nan 0.000 0.483 1119 D N -1.350 119.060 120.400 0.016 0.000 2.639 1119 D HA 0.379 5.020 4.640 0.001 0.000 0.271 1119 D C -0.011 176.215 176.300 -0.123 0.000 1.254 1119 D CA -0.494 53.493 54.000 -0.021 0.000 0.810 1119 D CB 2.089 42.834 40.800 -0.091 0.000 1.351 1119 D HN 0.625 nan 8.370 nan 0.000 0.427 1120 I N -1.122 119.244 120.570 -0.339 0.000 2.823 1120 I HA 0.335 4.505 4.170 0.001 0.000 0.290 1120 I C 1.491 177.406 176.117 -0.337 0.000 1.091 1120 I CA -0.388 60.581 61.300 -0.550 0.000 1.365 1120 I CB 0.880 38.498 38.000 -0.638 0.000 1.427 1120 I HN 0.355 nan 8.210 nan 0.000 0.583 1121 T N -0.447 113.925 114.554 -0.302 0.000 3.129 1121 T HA 0.149 4.499 4.350 0.001 0.000 0.251 1121 T C 0.681 175.221 174.700 -0.265 0.000 1.117 1121 T CA 0.207 62.165 62.100 -0.236 0.000 1.034 1121 T CB -0.569 68.201 68.868 -0.164 0.000 0.968 1121 T HN 0.795 nan 8.240 nan 0.000 0.526 1122 S N 0.071 115.611 115.700 -0.266 0.000 2.726 1122 S HA 0.744 5.214 4.470 0.001 0.000 0.308 1122 S C -0.758 173.667 174.600 -0.291 0.000 1.115 1122 S CA -1.075 56.987 58.200 -0.230 0.000 0.965 1122 S CB 0.556 63.716 63.200 -0.066 0.000 1.145 1122 S HN 0.114 nan 8.310 nan 0.000 0.532 1123 F N 2.558 122.496 119.950 -0.021 0.000 2.412 1123 F HA 0.425 4.952 4.527 0.001 0.000 0.348 1123 F C -1.706 174.104 175.800 0.016 0.000 1.102 1123 F CA -1.651 56.340 58.000 -0.015 0.000 1.196 1123 F CB 0.267 39.256 39.000 -0.018 0.000 1.144 1123 F HN 0.350 nan 8.300 nan 0.000 0.541 1124 P HA 0.264 nan 4.420 nan 0.000 0.275 1124 P C -0.883 176.521 177.300 0.173 0.000 1.227 1124 P CA -0.075 63.143 63.100 0.197 0.000 0.781 1124 P CB 1.100 32.874 31.700 0.124 0.000 0.906 1125 L N 1.009 122.336 121.223 0.174 0.000 2.304 1125 L HA 0.341 4.682 4.340 0.001 0.000 0.268 1125 L C 1.668 178.592 176.870 0.090 0.000 1.010 1125 L CA -0.675 54.131 54.840 -0.056 0.000 0.813 1125 L CB 1.115 42.867 42.059 -0.511 0.000 1.315 1125 L HN 0.242 nan 8.230 nan 0.000 0.445 1126 S N -0.374 115.342 115.700 0.026 0.000 2.436 1126 S HA 0.057 4.527 4.470 0.001 0.000 0.228 1126 S C 0.125 174.806 174.600 0.136 0.000 1.014 1126 S CA 0.300 58.556 58.200 0.093 0.000 0.950 1126 S CB 0.310 63.538 63.200 0.046 0.000 0.784 1126 S HN 0.353 nan 8.310 nan 0.000 0.504 1127 V N 0.687 120.622 119.914 0.035 0.000 2.932 1127 V HA 0.566 4.686 4.120 0.001 0.000 0.307 1127 V C -2.301 173.768 176.094 -0.041 0.000 1.147 1127 V CA -0.879 61.479 62.300 0.096 0.000 0.951 1127 V CB 1.941 33.789 31.823 0.043 0.000 1.031 1127 V HN 0.269 nan 8.190 nan 0.000 0.426 1128 Y N 3.447 123.784 120.300 0.062 0.000 2.442 1128 Y HA 0.791 5.342 4.550 0.001 0.000 0.344 1128 Y C 0.548 176.424 175.900 -0.040 0.000 0.976 1128 Y CA -0.152 57.978 58.100 0.050 0.000 1.040 1128 Y CB 2.110 40.652 38.460 0.136 0.000 1.228 1128 Y HN 0.884 nan 8.280 nan 0.000 0.451 1129 A N 4.930 127.809 122.820 0.098 0.000 2.425 1129 A HA 0.451 4.772 4.320 0.001 0.000 0.242 1129 A C -2.383 175.195 177.584 -0.009 0.000 1.077 1129 A CA -1.361 50.692 52.037 0.028 0.000 0.781 1129 A CB -0.436 18.577 19.000 0.022 0.000 1.020 1129 A HN 0.460 nan 8.150 nan 0.000 0.494 1130 P HA 0.197 nan 4.420 nan 0.000 0.267 1130 P C 0.480 177.754 177.300 -0.044 0.000 1.200 1130 P CA 1.551 64.604 63.100 -0.077 0.000 0.772 1130 P CB 0.842 32.506 31.700 -0.061 0.000 0.855 1131 A N 1.038 123.824 122.820 -0.056 0.000 3.396 1131 A HA -0.186 4.135 4.320 0.001 0.000 0.267 1131 A C 0.855 178.455 177.584 0.027 0.000 1.139 1131 A CA 1.131 53.161 52.037 -0.013 0.000 1.115 1131 A CB -2.677 16.323 19.000 0.001 0.000 1.133 1131 A HN 0.516 nan 8.150 nan 0.000 0.920 1132 S N 0.334 116.054 115.700 0.034 0.000 2.579 1132 S HA 0.565 5.036 4.470 0.001 0.000 0.275 1132 S C 0.535 175.256 174.600 0.201 0.000 1.345 1132 S CA 0.413 58.701 58.200 0.147 0.000 1.031 1132 S CB 1.004 64.372 63.200 0.280 0.000 0.892 1132 S HN 1.819 nan 8.310 nan 0.000 0.529 1133 S N 0.366 116.214 115.700 0.247 0.000 2.569 1133 S HA 0.829 5.299 4.470 0.001 0.000 0.280 1133 S C -0.673 174.024 174.600 0.162 0.000 1.111 1133 S CA -0.822 57.531 58.200 0.254 0.000 0.887 1133 S CB 1.281 64.569 63.200 0.147 0.000 1.095 1133 S HN 0.878 nan 8.310 nan 0.000 0.476 1134 V N -1.369 118.554 119.914 0.016 0.000 3.130 1134 V HA 0.809 4.930 4.120 0.001 0.000 0.310 1134 V C -1.133 174.848 176.094 -0.189 0.000 1.158 1134 V CA -0.939 61.270 62.300 -0.152 0.000 1.029 1134 V CB 1.641 33.230 31.823 -0.390 0.000 1.057 1134 V HN 1.045 nan 8.190 nan 0.000 0.436 1135 E N 0.426 120.482 120.200 -0.239 0.000 2.288 1135 E HA 0.569 4.920 4.350 0.001 0.000 0.268 1135 E C -1.968 174.449 176.600 -0.306 0.000 0.885 1135 E CA -0.584 55.717 56.400 -0.164 0.000 0.767 1135 E CB 2.754 32.412 29.700 -0.070 0.000 1.220 1135 E HN 0.737 nan 8.360 nan 0.000 0.427 1136 Y N 0.836 121.070 120.300 -0.110 0.000 2.419 1136 Y HA 0.297 4.847 4.550 0.001 0.000 0.328 1136 Y C 0.202 176.045 175.900 -0.096 0.000 1.162 1136 Y CA -0.471 57.559 58.100 -0.116 0.000 1.174 1136 Y CB 1.690 40.079 38.460 -0.119 0.000 1.228 1136 Y HN 0.361 nan 8.280 nan 0.000 0.473 1137 Q N 1.442 121.274 119.800 0.053 0.000 2.356 1137 Q HA 0.540 4.880 4.340 0.001 0.000 0.270 1137 Q C -1.557 174.435 176.000 -0.013 0.000 1.058 1137 Q CA -0.684 55.120 55.803 0.001 0.000 0.802 1137 Q CB 1.546 30.258 28.738 -0.044 0.000 1.303 1137 Q HN 0.848 nan 8.270 nan 0.000 0.444 1138 c N 2.612 121.196 118.600 -0.027 0.000 2.459 1138 c HA 0.285 4.856 4.570 0.001 0.000 0.374 1138 c C 0.449 174.498 174.090 -0.068 0.000 1.241 1138 c CA -0.507 55.786 56.329 -0.061 0.000 2.352 1138 c CB 0.864 43.359 42.510 -0.025 0.000 2.490 1138 c HN 0.860 nan 8.230 nan 0.000 0.583 1139 Q N 1.071 120.785 119.800 -0.144 0.000 2.584 1139 Q HA 0.015 4.356 4.340 0.001 0.000 0.235 1139 Q C 0.278 176.305 176.000 0.045 0.000 1.079 1139 Q CA 0.196 55.937 55.803 -0.103 0.000 0.977 1139 Q CB 0.279 28.868 28.738 -0.248 0.000 1.293 1139 Q HN 0.684 nan 8.270 nan 0.000 0.553 1140 N N 0.530 119.248 118.700 0.029 0.000 2.412 1140 N HA -0.056 4.684 4.740 0.001 0.000 0.258 1140 N C -0.074 175.447 175.510 0.019 0.000 1.236 1140 N CA 0.568 53.627 53.050 0.014 0.000 0.882 1140 N CB 0.157 38.631 38.487 -0.021 0.000 1.066 1140 N HN 0.697 nan 8.380 nan 0.000 0.465 1141 L N 0.192 121.386 121.223 -0.048 0.000 4.800 1141 L HA -0.326 4.014 4.340 0.001 0.000 0.400 1141 L C -0.764 175.952 176.870 -0.257 0.000 0.857 1141 L CA 0.595 55.336 54.840 -0.166 0.000 1.908 1141 L CB -1.541 40.348 42.059 -0.283 0.000 1.598 1141 L HN 0.611 nan 8.230 nan 0.000 0.593 1142 Y N 0.274 120.469 120.300 -0.175 0.000 2.301 1142 Y HA 0.492 5.043 4.550 0.001 0.000 0.325 1142 Y C 0.696 176.503 175.900 -0.155 0.000 1.203 1142 Y CA -0.060 57.929 58.100 -0.185 0.000 1.255 1142 Y CB 1.030 39.364 38.460 -0.210 0.000 1.232 1142 Y HN 0.006 nan 8.280 nan 0.000 0.501 1143 Q N 2.904 122.680 119.800 -0.040 0.000 2.333 1143 Q HA 0.398 4.738 4.340 0.001 0.000 0.265 1143 Q C -1.598 174.358 176.000 -0.073 0.000 0.989 1143 Q CA -0.639 55.110 55.803 -0.090 0.000 0.842 1143 Q CB 1.331 29.956 28.738 -0.188 0.000 1.262 1143 Q HN 0.785 nan 8.270 nan 0.000 0.451 1144 L N 3.291 124.486 121.223 -0.047 0.000 2.410 1144 L HA 0.349 4.690 4.340 0.001 0.000 0.273 1144 L C -0.428 176.421 176.870 -0.035 0.000 1.152 1144 L CA 0.251 55.067 54.840 -0.039 0.000 0.855 1144 L CB 0.608 42.654 42.059 -0.023 0.000 1.129 1144 L HN 0.763 nan 8.230 nan 0.000 0.463 1145 E N 4.522 124.704 120.200 -0.030 0.000 2.218 1145 E HA 0.611 4.962 4.350 0.001 0.000 0.263 1145 E C -0.364 176.237 176.600 0.001 0.000 0.879 1145 E CA -0.060 56.344 56.400 0.006 0.000 0.762 1145 E CB 1.398 31.119 29.700 0.036 0.000 1.166 1145 E HN 0.891 nan 8.360 nan 0.000 0.415 1146 G N 3.369 112.179 108.800 0.017 0.000 2.498 1146 G HA2 -0.224 3.737 3.960 0.001 0.000 0.651 1146 G HA3 -0.224 3.737 3.960 0.001 0.000 0.651 1146 G C -0.866 174.037 174.900 0.004 0.000 1.284 1146 G CA -0.626 44.478 45.100 0.006 0.000 0.950 1146 G HN 0.594 nan 8.290 nan 0.000 0.511 1147 N N 0.504 119.208 118.700 0.007 0.000 2.497 1147 N HA 0.162 4.902 4.740 0.001 0.000 0.268 1147 N C 1.695 177.220 175.510 0.025 0.000 1.171 1147 N CA 0.462 53.525 53.050 0.021 0.000 0.948 1147 N CB 1.194 39.700 38.487 0.032 0.000 1.069 1147 N HN 0.824 nan 8.380 nan 0.000 0.460 1148 K N 2.582 123.007 120.400 0.042 0.000 2.366 1148 K HA -0.015 4.306 4.320 0.001 0.000 0.198 1148 K C 0.650 177.328 176.600 0.130 0.000 1.044 1148 K CA 0.522 56.853 56.287 0.074 0.000 0.973 1148 K CB 0.506 33.036 32.500 0.051 0.000 0.767 1148 K HN 0.376 nan 8.250 nan 0.000 0.475 1149 R N 1.781 122.337 120.500 0.094 0.000 2.460 1149 R HA 0.380 4.721 4.340 0.001 0.000 0.303 1149 R C -0.630 175.742 176.300 0.119 0.000 0.968 1149 R CA -0.829 55.327 56.100 0.094 0.000 0.889 1149 R CB 0.908 31.247 30.300 0.064 0.000 1.123 1149 R HN 0.343 nan 8.270 nan 0.000 0.455 1150 I N -0.405 120.249 120.570 0.140 0.000 2.693 1150 I HA 0.615 4.786 4.170 0.001 0.000 0.303 1150 I C -0.925 175.380 176.117 0.313 0.000 1.025 1150 I CA -0.736 60.684 61.300 0.200 0.000 1.086 1150 I CB 2.587 40.701 38.000 0.189 0.000 1.268 1150 I HN 0.401 nan 8.210 nan 0.000 0.440 1151 T N 3.225 117.992 114.554 0.355 0.000 2.893 1151 T HA 0.241 4.591 4.350 0.001 0.000 0.293 1151 T C -0.959 173.806 174.700 0.107 0.000 1.027 1151 T CA -0.375 61.893 62.100 0.279 0.000 0.988 1151 T CB 1.524 70.468 68.868 0.127 0.000 1.043 1151 T HN 0.808 nan 8.240 nan 0.000 0.461 1152 c N 4.063 122.531 118.600 -0.221 0.000 2.289 1152 c HA 0.606 5.177 4.570 0.001 0.000 0.340 1152 c C 0.210 174.139 174.090 -0.268 0.000 1.152 1152 c CA -0.387 55.587 56.329 -0.592 0.000 1.650 1152 c CB -1.791 40.192 42.510 -0.878 0.000 2.203 1152 c HN 0.744 nan 8.230 nan 0.000 0.511 1153 R N 4.743 125.126 120.500 -0.196 0.000 2.337 1153 R HA 0.386 4.726 4.340 0.001 0.000 0.319 1153 R C 0.160 176.390 176.300 -0.116 0.000 0.954 1153 R CA -0.091 55.941 56.100 -0.113 0.000 0.840 1153 R CB 0.262 30.529 30.300 -0.053 0.000 1.164 1153 R HN 0.878 nan 8.270 nan 0.000 0.472 1154 N N 2.761 121.397 118.700 -0.107 0.000 2.746 1154 N HA -0.190 4.550 4.740 0.001 0.000 0.250 1154 N C 0.284 175.732 175.510 -0.103 0.000 1.055 1154 N CA 0.978 53.977 53.050 -0.085 0.000 0.699 1154 N CB -0.619 37.835 38.487 -0.055 0.000 0.919 1154 N HN 1.074 nan 8.380 nan 0.000 0.548 1155 G N -0.606 108.106 108.800 -0.147 0.000 2.186 1155 G HA2 -0.338 3.623 3.960 0.001 0.000 0.266 1155 G HA3 -0.338 3.623 3.960 0.001 0.000 0.266 1155 G C -0.104 174.689 174.900 -0.180 0.000 0.982 1155 G CA 0.927 45.935 45.100 -0.153 0.000 0.670 1155 G HN 0.533 nan 8.290 nan 0.000 0.533 1156 Q N -1.399 118.277 119.800 -0.207 0.000 2.347 1156 Q HA 0.438 4.778 4.340 0.001 0.000 0.271 1156 Q C -0.668 175.215 176.000 -0.196 0.000 1.064 1156 Q CA -0.794 54.918 55.803 -0.152 0.000 0.800 1156 Q CB 1.444 30.156 28.738 -0.042 0.000 1.304 1156 Q HN 0.357 nan 8.270 nan 0.000 0.438 1157 W N 1.778 123.069 121.300 -0.014 0.000 2.238 1157 W HA 0.157 4.818 4.660 0.001 0.000 0.321 1157 W C 1.219 177.733 176.519 -0.009 0.000 1.293 1157 W CA -0.084 57.248 57.345 -0.022 0.000 1.204 1157 W CB 0.781 30.224 29.460 -0.028 0.000 1.167 1157 W HN 0.519 nan 8.180 nan 0.000 0.553 1158 S N 1.421 117.281 115.700 0.267 0.000 2.587 1158 S HA 0.002 4.473 4.470 0.001 0.000 0.260 1158 S C 0.127 174.816 174.600 0.148 0.000 1.353 1158 S CA -0.759 57.538 58.200 0.161 0.000 0.995 1158 S CB 0.781 64.059 63.200 0.130 0.000 0.912 1158 S HN 0.592 nan 8.310 nan 0.000 0.568 1159 E N 2.039 122.286 120.200 0.078 0.000 2.417 1159 E HA 0.149 4.499 4.350 0.001 0.000 0.261 1159 E C -2.017 174.571 176.600 -0.019 0.000 1.000 1159 E CA -1.611 54.806 56.400 0.030 0.000 0.919 1159 E CB 0.275 29.982 29.700 0.013 0.000 0.955 1159 E HN 0.475 nan 8.360 nan 0.000 0.455 1160 P HA 0.236 nan 4.420 nan 0.000 0.276 1160 P C -2.575 174.556 177.300 -0.283 0.000 1.244 1160 P CA -1.410 61.515 63.100 -0.291 0.000 0.801 1160 P CB 0.571 31.998 31.700 -0.455 0.000 1.006 1161 P HA 0.290 nan 4.420 nan 0.000 0.277 1161 P C -0.528 176.637 177.300 -0.225 0.000 1.271 1161 P CA -0.201 62.763 63.100 -0.227 0.000 0.795 1161 P CB 1.107 32.691 31.700 -0.193 0.000 1.101 1162 K N -0.685 119.641 120.400 -0.124 0.000 2.281 1162 K HA 0.522 4.842 4.320 0.001 0.000 0.242 1162 K C -1.017 175.540 176.600 -0.071 0.000 0.971 1162 K CA -0.668 55.564 56.287 -0.091 0.000 0.834 1162 K CB 1.543 34.027 32.500 -0.027 0.000 1.181 1162 K HN 0.394 nan 8.250 nan 0.000 0.435 1163 c N 3.027 121.595 118.600 -0.055 0.000 2.264 1163 c HA 0.399 4.969 4.570 0.001 0.000 0.322 1163 c C -0.034 174.099 174.090 0.073 0.000 1.210 1163 c CA -0.979 55.334 56.329 -0.025 0.000 1.539 1163 c CB -0.923 41.521 42.510 -0.110 0.000 2.167 1163 c HN 0.579 nan 8.230 nan 0.000 0.463 1164 L N 3.759 124.995 121.223 0.022 0.000 2.349 1164 L HA 0.300 4.640 4.340 0.001 0.000 0.275 1164 L C 0.268 177.145 176.870 0.011 0.000 1.115 1164 L CA -0.232 54.611 54.840 0.004 0.000 0.820 1164 L CB 0.274 42.162 42.059 -0.285 0.000 1.135 1164 L HN 0.634 nan 8.230 nan 0.000 0.445 1165 H N 2.758 121.763 119.070 -0.109 0.000 2.815 1165 H HA 0.132 4.688 4.556 0.001 0.000 0.350 1165 H C -2.054 173.051 175.328 -0.373 0.000 1.080 1165 H CA -1.327 54.552 56.048 -0.281 0.000 1.433 1165 H CB -0.026 29.675 29.762 -0.101 0.000 1.432 1165 H HN 0.371 nan 8.280 nan 0.000 0.592 1166 P HA 0.086 nan 4.420 nan 0.000 0.274 1166 P C -0.553 176.738 177.300 -0.015 0.000 1.246 1166 P CA -0.390 62.573 63.100 -0.230 0.000 0.795 1166 P CB 0.971 32.465 31.700 -0.343 0.000 1.006 1167 c N 0.568 119.205 118.600 0.061 0.000 2.376 1167 c HA 0.409 4.980 4.570 0.001 0.000 0.335 1167 c C 0.510 174.677 174.090 0.128 0.000 1.229 1167 c CA -0.545 55.837 56.329 0.089 0.000 1.867 1167 c CB 1.071 43.599 42.510 0.029 0.000 2.319 1167 c HN 0.302 nan 8.230 nan 0.000 0.515 1168 V N 4.695 124.648 119.914 0.065 0.000 2.583 1168 V HA 0.217 4.338 4.120 0.001 0.000 0.287 1168 V C 0.235 176.333 176.094 0.006 0.000 1.051 1168 V CA -0.123 62.106 62.300 -0.119 0.000 1.010 1168 V CB 0.695 32.432 31.823 -0.143 0.000 0.988 1168 V HN 0.583 nan 8.190 nan 0.000 0.478 1169 I N 4.076 124.638 120.570 -0.014 0.000 2.308 1169 I HA 0.171 4.342 4.170 0.001 0.000 0.293 1169 I C 0.656 176.839 176.117 0.109 0.000 1.078 1169 I CA 0.591 61.976 61.300 0.142 0.000 1.292 1169 I CB 0.800 38.870 38.000 0.116 0.000 1.423 1169 I HN 0.650 nan 8.210 nan 0.000 0.493 1170 S N 6.351 122.150 115.700 0.166 0.000 2.430 1170 S HA 0.278 4.748 4.470 0.001 0.000 0.289 1170 S C 1.253 175.802 174.600 -0.086 0.000 1.143 1170 S CA -0.511 57.673 58.200 -0.027 0.000 1.067 1170 S CB 0.582 63.706 63.200 -0.126 0.000 0.964 1170 S HN 0.448 nan 8.310 nan 0.000 0.485 1171 R N 3.580 124.043 120.500 -0.062 0.000 2.115 1171 R HA 0.014 4.354 4.340 0.001 0.000 0.230 1171 R C 1.742 177.966 176.300 -0.127 0.000 1.111 1171 R CA 1.551 57.614 56.100 -0.063 0.000 0.976 1171 R CB -0.630 29.649 30.300 -0.036 0.000 0.870 1171 R HN 0.713 nan 8.270 nan 0.000 0.445 1172 E N -0.011 120.098 120.200 -0.151 0.000 2.051 1172 E HA -0.118 4.232 4.350 0.001 0.000 0.192 1172 E C 1.896 178.323 176.600 -0.287 0.000 0.991 1172 E CA 1.265 57.558 56.400 -0.178 0.000 0.799 1172 E CB -0.268 29.340 29.700 -0.154 0.000 0.748 1172 E HN 0.258 nan 8.360 nan 0.000 0.449 1173 I N 0.254 120.564 120.570 -0.433 0.000 2.226 1173 I HA -0.285 3.885 4.170 0.001 0.000 0.245 1173 I C 2.302 177.987 176.117 -0.719 0.000 1.100 1173 I CA 1.080 61.936 61.300 -0.740 0.000 1.374 1173 I CB -0.269 37.049 38.000 -1.136 0.000 1.057 1173 I HN 0.146 nan 8.210 nan 0.000 0.413 1174 M N -0.053 119.241 119.600 -0.511 0.000 2.080 1174 M HA -0.215 4.266 4.480 0.001 0.000 0.260 1174 M C 2.259 178.444 176.300 -0.192 0.000 1.068 1174 M CA 1.675 56.803 55.300 -0.286 0.000 1.109 1174 M CB -0.451 32.100 32.600 -0.081 0.000 1.342 1174 M HN 0.138 nan 8.290 nan 0.000 0.405 1175 E N 0.270 120.365 120.200 -0.175 0.000 2.077 1175 E HA -0.177 4.173 4.350 0.001 0.000 0.193 1175 E C 1.665 178.181 176.600 -0.140 0.000 0.989 1175 E CA 1.125 57.443 56.400 -0.135 0.000 0.800 1175 E CB -0.631 29.004 29.700 -0.107 0.000 0.746 1175 E HN 0.438 nan 8.360 nan 0.000 0.452 1176 N N -0.037 118.560 118.700 -0.171 0.000 2.244 1176 N HA -0.152 4.588 4.740 0.001 0.000 0.183 1176 N C 0.989 176.540 175.510 0.069 0.000 1.016 1176 N CA 0.850 53.839 53.050 -0.103 0.000 0.866 1176 N CB -0.060 38.310 38.487 -0.195 0.000 0.980 1176 N HN 0.139 nan 8.380 nan 0.000 0.430 1177 Y N 0.602 120.775 120.300 -0.211 0.000 2.457 1177 Y HA 0.276 4.826 4.550 0.001 0.000 0.263 1177 Y C 0.394 176.149 175.900 -0.242 0.000 1.164 1177 Y CA -0.379 57.601 58.100 -0.201 0.000 1.274 1177 Y CB -0.388 37.949 38.460 -0.204 0.000 1.097 1177 Y HN 0.015 nan 8.280 nan 0.000 0.523 1178 N N 0.517 119.118 118.700 -0.166 0.000 2.780 1178 N HA -0.192 4.549 4.740 0.001 0.000 0.248 1178 N C -0.308 175.066 175.510 -0.227 0.000 1.102 1178 N CA 1.209 54.016 53.050 -0.406 0.000 0.697 1178 N CB -2.037 35.948 38.487 -0.837 0.000 1.028 1178 N HN 0.536 nan 8.380 nan 0.000 0.554 1179 I N -4.399 116.107 120.570 -0.106 0.000 3.206 1179 I HA 0.975 5.146 4.170 0.001 0.000 0.313 1179 I C -0.023 176.119 176.117 0.042 0.000 1.103 1179 I CA -1.123 60.166 61.300 -0.018 0.000 0.985 1179 I CB 2.392 40.372 38.000 -0.033 0.000 1.240 1179 I HN 0.004 nan 8.210 nan 0.000 0.464 1180 A N 2.300 125.207 122.820 0.146 0.000 2.583 1180 A HA 0.727 5.048 4.320 0.001 0.000 0.289 1180 A C -1.139 176.604 177.584 0.266 0.000 1.151 1180 A CA -0.837 51.302 52.037 0.170 0.000 0.695 1180 A CB 1.330 20.374 19.000 0.074 0.000 1.290 1180 A HN 0.742 nan 8.150 nan 0.000 0.419 1181 L N 1.310 122.632 121.223 0.165 0.000 2.380 1181 L HA 0.295 4.635 4.340 0.001 0.000 0.273 1181 L C 1.908 178.748 176.870 -0.050 0.000 1.138 1181 L CA -0.250 54.618 54.840 0.045 0.000 0.832 1181 L CB 0.686 42.761 42.059 0.027 0.000 1.124 1181 L HN 1.032 nan 8.230 nan 0.000 0.454 1182 R N 2.712 123.117 120.500 -0.158 0.000 2.096 1182 R HA -0.109 4.231 4.340 0.001 0.000 0.235 1182 R C -0.249 175.683 176.300 -0.613 0.000 1.127 1182 R CA 1.337 57.188 56.100 -0.414 0.000 0.968 1182 R CB 0.164 30.150 30.300 -0.523 0.000 0.861 1182 R HN 0.572 nan 8.270 nan 0.000 0.440 1183 W N 0.495 121.774 121.300 -0.035 0.000 2.347 1183 W HA 0.229 4.889 4.660 0.000 0.000 0.321 1183 W C 0.612 177.118 176.519 -0.023 0.000 0.971 1183 W CA -0.694 56.634 57.345 -0.027 0.000 1.508 1183 W CB 1.533 30.971 29.460 -0.038 0.000 1.299 1183 W HN 0.022 nan 8.180 nan 0.000 0.399 1184 T N -1.741 112.899 114.554 0.144 0.000 3.100 1184 T HA 0.090 4.441 4.350 0.001 0.000 0.253 1184 T C 1.594 176.350 174.700 0.095 0.000 1.118 1184 T CA 0.818 62.972 62.100 0.089 0.000 1.058 1184 T CB 0.326 69.221 68.868 0.045 0.000 0.953 1184 T HN 0.322 nan 8.240 nan 0.000 0.515 1185 A N 1.847 124.745 122.820 0.130 0.000 2.030 1185 A HA 0.258 4.579 4.320 0.001 0.000 0.215 1185 A C 1.662 179.288 177.584 0.070 0.000 1.164 1185 A CA 0.134 52.225 52.037 0.091 0.000 0.697 1185 A CB -0.252 18.804 19.000 0.094 0.000 0.827 1185 A HN 0.494 nan 8.150 nan 0.000 0.457 1186 K N 1.150 121.603 120.400 0.089 0.000 3.233 1186 K HA 0.097 4.418 4.320 0.001 0.000 0.283 1186 K C -0.241 176.384 176.600 0.041 0.000 1.209 1186 K CA -0.176 56.139 56.287 0.046 0.000 1.197 1186 K CB -0.127 32.392 32.500 0.032 0.000 1.431 1186 K HN 0.214 nan 8.250 nan 0.000 0.326 1187 Q N 2.547 122.370 119.800 0.037 0.000 2.409 1187 Q HA 0.024 4.365 4.340 0.001 0.000 0.240 1187 Q C -0.854 175.155 176.000 0.016 0.000 1.226 1187 Q CA 0.627 56.446 55.803 0.028 0.000 0.895 1187 Q CB 0.095 28.848 28.738 0.025 0.000 1.491 1187 Q HN 0.116 nan 8.270 nan 0.000 0.509 1188 K N 2.420 122.827 120.400 0.012 0.000 2.207 1188 K HA 0.176 4.496 4.320 0.001 0.000 0.255 1188 K C 0.373 176.959 176.600 -0.023 0.000 0.941 1188 K CA -0.675 55.617 56.287 0.008 0.000 0.825 1188 K CB 1.783 34.294 32.500 0.018 0.000 1.119 1188 K HN 0.370 nan 8.250 nan 0.000 0.430 1189 L N 2.372 123.563 121.223 -0.052 0.000 2.095 1189 L HA 0.046 4.387 4.340 0.001 0.000 0.204 1189 L C -0.106 176.565 176.870 -0.332 0.000 1.080 1189 L CA 1.580 56.293 54.840 -0.212 0.000 0.759 1189 L CB 0.015 41.899 42.059 -0.291 0.000 0.914 1189 L HN 0.477 nan 8.230 nan 0.000 0.439 1190 Y N -1.025 119.268 120.300 -0.012 0.000 2.446 1190 Y HA 0.519 5.069 4.550 0.001 0.000 0.338 1190 Y C 0.252 176.126 175.900 -0.042 0.000 1.055 1190 Y CA -0.536 57.543 58.100 -0.034 0.000 1.101 1190 Y CB 1.708 40.131 38.460 -0.060 0.000 1.221 1190 Y HN -0.096 nan 8.280 nan 0.000 0.460 1191 S N 2.611 118.383 115.700 0.120 0.000 2.536 1191 S HA 0.592 5.062 4.470 0.001 0.000 0.298 1191 S C -0.830 173.771 174.600 0.002 0.000 1.083 1191 S CA -0.916 57.308 58.200 0.040 0.000 0.995 1191 S CB 0.780 63.986 63.200 0.010 0.000 1.058 1191 S HN 0.699 nan 8.310 nan 0.000 0.488 1192 R N 1.833 122.309 120.500 -0.039 0.000 2.490 1192 R HA 0.286 4.627 4.340 0.001 0.000 0.278 1192 R C 0.104 176.336 176.300 -0.114 0.000 1.069 1192 R CA -0.393 55.648 56.100 -0.098 0.000 1.080 1192 R CB 0.366 30.610 30.300 -0.094 0.000 1.030 1192 R HN 0.609 nan 8.270 nan 0.000 0.491 1193 T N 1.668 116.100 114.554 -0.204 0.000 2.867 1193 T HA 0.027 4.378 4.350 0.001 0.000 0.290 1193 T C 1.357 175.926 174.700 -0.218 0.000 1.025 1193 T CA 1.797 63.705 62.100 -0.321 0.000 1.146 1193 T CB 0.357 68.861 68.868 -0.607 0.000 1.024 1193 T HN 0.902 nan 8.240 nan 0.000 0.519 1194 G N 3.280 112.061 108.800 -0.032 0.000 2.258 1194 G HA2 -0.203 3.758 3.960 0.001 0.000 0.233 1194 G HA3 -0.203 3.758 3.960 0.001 0.000 0.233 1194 G C -0.026 174.936 174.900 0.104 0.000 1.006 1194 G CA -0.053 45.132 45.100 0.141 0.000 0.620 1194 G HN 0.698 nan 8.290 nan 0.000 0.511 1195 E N 1.346 121.571 120.200 0.042 0.000 2.331 1195 E HA 0.493 4.844 4.350 0.001 0.000 0.272 1195 E C 0.468 177.094 176.600 0.043 0.000 1.036 1195 E CA 0.332 56.749 56.400 0.028 0.000 0.864 1195 E CB 1.185 30.883 29.700 -0.003 0.000 1.035 1195 E HN 0.493 nan 8.360 nan 0.000 0.408 1196 S N 1.201 116.923 115.700 0.036 0.000 2.525 1196 S HA 0.501 4.971 4.470 0.001 0.000 0.290 1196 S C -0.304 174.293 174.600 -0.005 0.000 1.152 1196 S CA -0.879 57.345 58.200 0.040 0.000 1.072 1196 S CB 1.328 64.565 63.200 0.062 0.000 1.027 1196 S HN 0.207 nan 8.310 nan 0.000 0.500 1197 V N 2.565 122.455 119.914 -0.041 0.000 2.513 1197 V HA 0.485 4.606 4.120 0.001 0.000 0.299 1197 V C -0.174 175.764 176.094 -0.259 0.000 1.035 1197 V CA -0.727 61.458 62.300 -0.192 0.000 0.889 1197 V CB 1.523 33.162 31.823 -0.306 0.000 0.988 1197 V HN 0.984 nan 8.190 nan 0.000 0.440 1198 E N 3.435 123.470 120.200 -0.275 0.000 2.113 1198 E HA 0.526 4.876 4.350 0.001 0.000 0.273 1198 E C -1.449 174.954 176.600 -0.328 0.000 0.924 1198 E CA -0.256 56.047 56.400 -0.160 0.000 0.764 1198 E CB 1.491 31.227 29.700 0.061 0.000 1.104 1198 E HN 0.496 nan 8.360 nan 0.000 0.406 1199 F N 1.469 121.456 119.950 0.061 0.000 2.497 1199 F HA 0.515 5.042 4.527 0.001 0.000 0.331 1199 F C 0.337 176.141 175.800 0.007 0.000 1.060 1199 F CA -0.965 57.062 58.000 0.046 0.000 0.989 1199 F CB 1.279 40.332 39.000 0.089 0.000 1.245 1199 F HN 0.153 nan 8.300 nan 0.000 0.486 1200 V N -2.030 118.010 119.914 0.210 0.000 3.078 1200 V HA 0.550 4.670 4.120 0.001 0.000 0.311 1200 V C -0.602 175.552 176.094 0.101 0.000 1.138 1200 V CA -1.517 60.842 62.300 0.098 0.000 1.007 1200 V CB 1.008 32.835 31.823 0.006 0.000 1.045 1200 V HN 0.861 nan 8.190 nan 0.000 0.432 1201 c N 2.647 121.292 118.600 0.075 0.000 2.657 1201 c HA 0.287 4.858 4.570 0.001 0.000 0.420 1201 c C 1.048 175.185 174.090 0.077 0.000 1.323 1201 c CA -0.122 56.252 56.329 0.076 0.000 1.894 1201 c CB -0.710 41.856 42.510 0.095 0.000 2.681 1201 c HN 0.951 nan 8.230 nan 0.000 0.613 1202 K N 1.433 121.873 120.400 0.068 0.000 2.219 1202 K HA 0.197 4.517 4.320 0.001 0.000 0.258 1202 K C 0.533 177.271 176.600 0.231 0.000 1.008 1202 K CA -0.290 56.054 56.287 0.095 0.000 0.928 1202 K CB 0.431 32.929 32.500 -0.002 0.000 0.983 1202 K HN 0.611 nan 8.250 nan 0.000 0.484 1203 R N 0.401 121.009 120.500 0.180 0.000 2.484 1203 R HA -0.037 4.304 4.340 0.001 0.000 0.293 1203 R C 0.472 176.868 176.300 0.160 0.000 1.023 1203 R CA 1.361 57.544 56.100 0.139 0.000 1.037 1203 R CB -0.183 30.163 30.300 0.077 0.000 0.951 1203 R HN 0.909 nan 8.270 nan 0.000 0.418 1204 G N 2.674 111.480 108.800 0.010 0.000 2.157 1204 G HA2 -0.266 3.695 3.960 0.001 0.000 0.239 1204 G HA3 -0.266 3.695 3.960 0.001 0.000 0.239 1204 G C -0.877 173.708 174.900 -0.525 0.000 0.982 1204 G CA 0.135 45.086 45.100 -0.248 0.000 0.650 1204 G HN 0.595 nan 8.290 nan 0.000 0.527 1205 Y N -0.316 119.982 120.300 -0.002 0.000 2.570 1205 Y HA 0.806 5.356 4.550 0.001 0.000 0.345 1205 Y C 0.516 176.414 175.900 -0.004 0.000 1.014 1205 Y CA -1.043 57.054 58.100 -0.004 0.000 1.063 1205 Y CB 1.551 40.011 38.460 -0.001 0.000 1.272 1205 Y HN 0.421 nan 8.280 nan 0.000 0.477 1206 R N 0.753 121.341 120.500 0.147 0.000 2.673 1206 R HA 0.646 4.986 4.340 0.001 0.000 0.281 1206 R C -1.825 174.514 176.300 0.064 0.000 0.991 1206 R CA -1.176 54.970 56.100 0.076 0.000 0.896 1206 R CB 1.478 31.798 30.300 0.033 0.000 1.201 1206 R HN 0.576 nan 8.270 nan 0.000 0.457 1207 L N 2.790 124.040 121.223 0.044 0.000 2.667 1207 L HA 0.000 4.341 4.340 0.001 0.000 0.278 1207 L C 0.137 177.014 176.870 0.012 0.000 1.217 1207 L CA 1.014 55.870 54.840 0.027 0.000 0.935 1207 L CB 0.403 42.476 42.059 0.023 0.000 1.193 1207 L HN 0.895 nan 8.230 nan 0.000 0.493 1208 S N 2.603 118.301 115.700 -0.003 0.000 2.579 1208 S HA 0.153 4.623 4.470 0.001 0.000 0.275 1208 S C 1.431 176.022 174.600 -0.016 0.000 1.345 1208 S CA -0.071 58.120 58.200 -0.015 0.000 1.031 1208 S CB 0.857 64.029 63.200 -0.046 0.000 0.892 1208 S HN 0.891 nan 8.310 nan 0.000 0.529 1209 S N 2.661 118.352 115.700 -0.015 0.000 2.374 1209 S HA -0.176 4.294 4.470 0.001 0.000 0.227 1209 S C 1.037 175.628 174.600 -0.016 0.000 1.037 1209 S CA 0.844 59.035 58.200 -0.014 0.000 1.024 1209 S CB -0.652 62.540 63.200 -0.013 0.000 0.861 1209 S HN 0.836 nan 8.310 nan 0.000 0.456 1210 R N 1.369 121.856 120.500 -0.022 0.000 3.760 1210 R HA 0.475 4.816 4.340 0.001 0.000 0.310 1210 R C -0.482 175.805 176.300 -0.021 0.000 1.414 1210 R CA -0.027 56.062 56.100 -0.020 0.000 1.410 1210 R CB 0.431 30.717 30.300 -0.023 0.000 1.459 1210 R HN 0.353 nan 8.270 nan 0.000 0.663 1211 S N 0.075 115.768 115.700 -0.012 0.000 2.566 1211 S HA 0.194 4.665 4.470 0.001 0.000 0.298 1211 S C -0.248 174.380 174.600 0.048 0.000 1.083 1211 S CA -0.682 57.522 58.200 0.006 0.000 0.978 1211 S CB 1.229 64.421 63.200 -0.013 0.000 1.073 1211 S HN 0.508 nan 8.310 nan 0.000 0.491 1212 H N 1.690 120.758 119.070 -0.003 0.000 2.822 1212 H HA 0.117 4.673 4.556 0.001 0.000 0.373 1212 H C 0.589 175.936 175.328 0.031 0.000 1.223 1212 H CA 1.172 57.231 56.048 0.018 0.000 1.436 1212 H CB 0.597 30.378 29.762 0.030 0.000 1.439 1212 H HN 0.860 nan 8.280 nan 0.000 0.618 1213 T N 0.507 114.831 114.554 -0.383 0.000 2.802 1213 T HA 0.063 4.413 4.350 0.001 0.000 0.305 1213 T C 2.002 176.763 174.700 0.102 0.000 1.053 1213 T CA -0.682 61.338 62.100 -0.134 0.000 1.058 1213 T CB 0.453 69.207 68.868 -0.190 0.000 0.988 1213 T HN 0.575 nan 8.240 nan 0.000 0.539 1214 L N -0.503 120.789 121.223 0.115 0.000 2.362 1214 L HA 0.080 4.421 4.340 0.001 0.000 0.219 1214 L C 1.835 178.872 176.870 0.278 0.000 1.134 1214 L CA 0.837 55.806 54.840 0.214 0.000 0.807 1214 L CB -0.290 41.858 42.059 0.148 0.000 0.927 1214 L HN 0.622 nan 8.230 nan 0.000 0.447 1215 R N -0.009 120.604 120.500 0.189 0.000 2.255 1215 R HA 0.320 4.660 4.340 0.001 0.000 0.326 1215 R C -0.730 175.718 176.300 0.247 0.000 0.986 1215 R CA -0.029 56.175 56.100 0.172 0.000 0.847 1215 R CB 1.326 31.688 30.300 0.103 0.000 1.111 1215 R HN -0.217 nan 8.270 nan 0.000 0.452 1216 T N 1.987 116.702 114.554 0.269 0.000 2.909 1216 T HA 0.378 4.729 4.350 0.001 0.000 0.299 1216 T C -1.016 173.773 174.700 0.149 0.000 1.073 1216 T CA -0.412 61.870 62.100 0.303 0.000 0.999 1216 T CB 1.698 70.714 68.868 0.245 0.000 1.098 1216 T HN 0.551 nan 8.240 nan 0.000 0.477 1217 T N 2.673 117.306 114.554 0.131 0.000 2.767 1217 T HA 0.348 4.699 4.350 0.001 0.000 0.284 1217 T C 0.244 175.013 174.700 0.114 0.000 0.973 1217 T CA -0.423 61.750 62.100 0.121 0.000 0.996 1217 T CB 0.377 69.339 68.868 0.158 0.000 0.927 1217 T HN 0.869 nan 8.240 nan 0.000 0.456 1218 c N 6.168 124.825 118.600 0.096 0.000 2.648 1218 c HA 0.420 4.990 4.570 0.001 0.000 0.419 1218 c C -0.288 173.921 174.090 0.198 0.000 1.352 1218 c CA -0.601 55.777 56.329 0.082 0.000 1.816 1218 c CB -0.895 41.626 42.510 0.019 0.000 2.598 1218 c HN 0.883 nan 8.230 nan 0.000 0.598 1219 W N 7.446 128.731 121.300 -0.025 0.000 2.756 1219 W HA 0.285 4.945 4.660 0.001 0.000 0.333 1219 W C -0.065 176.452 176.519 -0.003 0.000 1.025 1219 W CA -0.377 56.962 57.345 -0.010 0.000 1.246 1219 W CB 0.835 30.289 29.460 -0.010 0.000 1.358 1219 W HN 0.985 nan 8.180 nan 0.000 0.444 1220 D N 3.549 123.734 120.400 -0.357 0.000 2.704 1220 D HA -0.197 4.443 4.640 0.001 0.000 0.232 1220 D C 1.090 177.366 176.300 -0.040 0.000 1.183 1220 D CA 2.772 56.673 54.000 -0.166 0.000 0.647 1220 D CB -0.872 39.883 40.800 -0.075 0.000 1.013 1220 D HN 0.944 nan 8.370 nan 0.000 0.415 1221 G N -0.185 108.605 108.800 -0.016 0.000 2.241 1221 G HA2 -0.356 3.604 3.960 0.001 0.000 0.244 1221 G HA3 -0.356 3.604 3.960 0.001 0.000 0.244 1221 G C 0.404 175.315 174.900 0.019 0.000 0.998 1221 G CA 0.464 45.570 45.100 0.009 0.000 0.621 1221 G HN 0.677 nan 8.290 nan 0.000 0.519 1222 K N 0.649 121.069 120.400 0.033 0.000 2.240 1222 K HA 0.702 5.022 4.320 0.001 0.000 0.271 1222 K C -0.420 176.182 176.600 0.004 0.000 1.018 1222 K CA -0.692 55.615 56.287 0.034 0.000 0.874 1222 K CB 0.576 33.106 32.500 0.050 0.000 1.098 1222 K HN 0.131 nan 8.250 nan 0.000 0.458 1223 L N 4.253 125.434 121.223 -0.070 0.000 2.305 1223 L HA 0.312 4.652 4.340 0.001 0.000 0.284 1223 L C -0.519 176.169 176.870 -0.304 0.000 1.013 1223 L CA -0.558 54.149 54.840 -0.222 0.000 0.819 1223 L CB 1.612 43.430 42.059 -0.403 0.000 1.227 1223 L HN 0.707 nan 8.230 nan 0.000 0.417 1224 E N 4.567 124.599 120.200 -0.279 0.000 1.996 1224 E HA 0.147 4.497 4.350 0.001 0.000 0.280 1224 E C -1.299 175.168 176.600 -0.222 0.000 1.092 1224 E CA -0.351 55.905 56.400 -0.240 0.000 0.862 1224 E CB 0.580 30.049 29.700 -0.384 0.000 1.066 1224 E HN 0.325 nan 8.360 nan 0.000 0.396 1225 Y N 4.202 124.485 120.300 -0.028 0.000 2.425 1225 Y HA 0.093 4.644 4.550 0.001 0.000 0.331 1225 Y C -1.529 174.367 175.900 -0.006 0.000 1.157 1225 Y CA -1.914 56.123 58.100 -0.105 0.000 1.372 1225 Y CB 0.046 38.441 38.460 -0.109 0.000 1.253 1225 Y HN 0.424 nan 8.280 nan 0.000 0.536 1226 P HA 0.152 nan 4.420 nan 0.000 0.276 1226 P C -0.781 176.510 177.300 -0.014 0.000 1.252 1226 P CA -0.494 62.639 63.100 0.056 0.000 0.802 1226 P CB 1.158 32.902 31.700 0.073 0.000 1.035 1227 T N -1.724 112.763 114.554 -0.113 0.000 2.863 1227 T HA 0.528 4.878 4.350 0.001 0.000 0.285 1227 T C -0.557 174.088 174.700 -0.091 0.000 1.009 1227 T CA -0.580 61.391 62.100 -0.214 0.000 0.989 1227 T CB 0.277 68.894 68.868 -0.419 0.000 1.004 1227 T HN 0.395 nan 8.240 nan 0.000 0.455 1228 c N 2.456 121.019 118.600 -0.062 0.000 2.417 1228 c HA 0.921 5.492 4.570 0.001 0.000 0.324 1228 c C 0.877 175.011 174.090 0.073 0.000 1.240 1228 c CA -0.611 55.729 56.329 0.019 0.000 1.632 1228 c CB 0.273 42.818 42.510 0.059 0.000 2.241 1228 c HN 1.207 nan 8.230 nan 0.000 0.499 1229 A N 2.737 125.627 122.820 0.116 0.000 2.281 1229 A HA 0.522 4.842 4.320 0.001 0.000 0.329 1229 A C 1.134 178.848 177.584 0.217 0.000 1.122 1229 A CA -0.417 51.708 52.037 0.147 0.000 0.850 1229 A CB 0.556 19.586 19.000 0.051 0.000 1.207 1229 A HN 0.931 nan 8.150 nan 0.000 0.495 1230 K N 0.378 120.872 120.400 0.158 0.000 2.020 1230 K HA -0.176 4.144 4.320 0.001 0.000 0.212 1230 K C 0.761 177.269 176.600 -0.154 0.000 1.050 1230 K CA 2.025 58.260 56.287 -0.086 0.000 0.929 1230 K CB -0.230 32.223 32.500 -0.079 0.000 0.714 1230 K HN 0.894 nan 8.250 nan 0.000 0.443 1231 R N 0.000 120.461 120.500 -0.066 0.000 2.786 1231 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1231 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 1231 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 1231 R HN 0.000 nan 8.270 nan 0.000 0.535