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 1f51_1_E DATA FIRST_RESID 1203 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 1203 N HA 0.000 nan 4.740 nan 0.000 0.220 1203 N C 0.000 175.568 175.510 0.097 0.000 1.280 1203 N CA 0.000 53.084 53.050 0.058 0.000 0.885 1203 N CB 0.000 38.514 38.487 0.045 0.000 1.341 1204 E N 1.727 122.010 120.200 0.138 0.000 2.194 1204 E HA 0.383 4.733 4.350 0.000 0.000 0.284 1204 E C -0.589 176.144 176.600 0.223 0.000 1.035 1204 E CA -0.057 56.471 56.400 0.212 0.000 0.836 1204 E CB 0.638 30.557 29.700 0.365 0.000 1.070 1204 E HN 0.451 nan 8.360 nan 0.000 0.401 1205 K N 3.893 124.387 120.400 0.157 0.000 2.172 1205 K HA 0.479 4.799 4.320 0.000 0.000 0.276 1205 K C -0.190 176.445 176.600 0.059 0.000 1.013 1205 K CA -0.394 55.997 56.287 0.173 0.000 0.913 1205 K CB 1.288 33.943 32.500 0.258 0.000 1.055 1205 K HN 0.460 nan 8.250 nan 0.000 0.461 1206 I N 3.596 124.183 120.570 0.028 0.000 2.533 1206 I HA 0.230 4.400 4.170 0.000 0.000 0.290 1206 I C -1.260 174.864 176.117 0.011 0.000 1.056 1206 I CA -1.183 60.042 61.300 -0.126 0.000 1.057 1206 I CB 1.877 39.623 38.000 -0.424 0.000 1.240 1206 I HN 0.364 nan 8.210 nan 0.000 0.423 1207 L N 7.775 128.991 121.223 -0.012 0.000 2.322 1207 L HA 0.580 4.920 4.340 0.000 0.000 0.281 1207 L C -0.872 175.991 176.870 -0.012 0.000 1.014 1207 L CA -0.272 54.597 54.840 0.049 0.000 0.815 1207 L CB 1.216 43.291 42.059 0.027 0.000 1.247 1207 L HN 0.292 nan 8.230 nan 0.000 0.421 1208 I N 6.358 126.944 120.570 0.027 0.000 2.336 1208 I HA 0.351 4.521 4.170 0.000 0.000 0.292 1208 I C -0.505 175.637 176.117 0.042 0.000 0.991 1208 I CA -0.560 60.757 61.300 0.028 0.000 1.227 1208 I CB 1.538 39.575 38.000 0.061 0.000 1.366 1208 I HN 0.297 nan 8.210 nan 0.000 0.466 1209 V N 5.327 125.264 119.914 0.038 0.000 2.383 1209 V HA 0.366 4.486 4.120 0.000 0.000 0.264 1209 V C -0.447 175.676 176.094 0.049 0.000 1.001 1209 V CA -0.446 61.877 62.300 0.038 0.000 0.828 1209 V CB 1.470 33.306 31.823 0.023 0.000 1.069 1209 V HN 0.702 nan 8.190 nan 0.000 0.451 1210 D N 2.203 122.636 120.400 0.055 0.000 2.671 1210 D HA 0.238 4.878 4.640 0.000 0.000 0.232 1210 D C 0.071 176.397 176.300 0.044 0.000 1.114 1210 D CA -0.290 53.745 54.000 0.058 0.000 0.858 1210 D CB 3.070 43.915 40.800 0.075 0.000 1.544 1210 D HN 0.513 nan 8.370 nan 0.000 0.471 1211 D N 1.434 121.857 120.400 0.038 0.000 2.349 1211 D HA -0.074 4.567 4.640 0.000 0.000 0.215 1211 D C -0.088 176.228 176.300 0.027 0.000 1.016 1211 D CA 0.303 54.321 54.000 0.029 0.000 0.870 1211 D CB 0.383 41.197 40.800 0.025 0.000 0.917 1211 D HN 0.212 nan 8.370 nan 0.000 0.524 1212 Q N 0.454 120.272 119.800 0.029 0.000 2.314 1212 Q HA 0.283 4.623 4.340 0.000 0.000 0.259 1212 Q C 0.919 176.936 176.000 0.027 0.000 0.951 1212 Q CA -0.451 55.366 55.803 0.023 0.000 0.909 1212 Q CB 1.935 30.683 28.738 0.017 0.000 1.236 1212 Q HN -0.006 nan 8.270 nan 0.000 0.444 1213 S N 1.629 117.343 115.700 0.023 0.000 2.365 1213 S HA -0.239 4.232 4.470 0.000 0.000 0.221 1213 S C 1.803 176.418 174.600 0.026 0.000 1.037 1213 S CA 1.090 59.305 58.200 0.026 0.000 1.060 1213 S CB -0.930 62.282 63.200 0.020 0.000 0.974 1213 S HN 0.913 nan 8.310 nan 0.000 0.427 1214 G N 2.471 111.281 108.800 0.017 0.000 2.833 1214 G HA2 -0.372 3.588 3.960 0.000 0.000 0.226 1214 G HA3 -0.372 3.588 3.960 0.000 0.000 0.226 1214 G C 1.316 176.227 174.900 0.019 0.000 1.228 1214 G CA 1.423 46.530 45.100 0.011 0.000 0.779 1214 G HN 0.546 nan 8.290 nan 0.000 0.651 1215 I N 0.049 120.632 120.570 0.021 0.000 2.335 1215 I HA -0.118 4.053 4.170 0.000 0.000 0.251 1215 I C 2.796 178.959 176.117 0.078 0.000 1.129 1215 I CA 1.768 63.093 61.300 0.042 0.000 1.402 1215 I CB -0.132 37.889 38.000 0.034 0.000 1.069 1215 I HN 0.222 nan 8.210 nan 0.000 0.424 1216 R N 0.630 121.170 120.500 0.067 0.000 2.092 1216 R HA -0.088 4.252 4.340 0.000 0.000 0.231 1216 R C 2.244 178.586 176.300 0.071 0.000 1.119 1216 R CA 1.622 57.767 56.100 0.075 0.000 0.970 1216 R CB -0.155 30.181 30.300 0.059 0.000 0.864 1216 R HN 0.423 nan 8.270 nan 0.000 0.440 1217 I N 0.358 120.959 120.570 0.052 0.000 2.353 1217 I HA -0.227 3.943 4.170 0.000 0.000 0.248 1217 I C 2.131 178.272 176.117 0.041 0.000 1.119 1217 I CA 0.430 61.755 61.300 0.042 0.000 1.417 1217 I CB -0.080 37.936 38.000 0.027 0.000 1.078 1217 I HN 0.222 nan 8.210 nan 0.000 0.421 1218 L N 0.892 122.140 121.223 0.041 0.000 1.961 1218 L HA -0.196 4.144 4.340 0.000 0.000 0.210 1218 L C 2.339 179.234 176.870 0.041 0.000 1.072 1218 L CA 1.939 56.798 54.840 0.031 0.000 0.749 1218 L CB -0.528 41.550 42.059 0.031 0.000 0.889 1218 L HN 0.084 nan 8.230 nan 0.000 0.432 1219 L N -0.120 121.162 121.223 0.098 0.000 2.081 1219 L HA -0.271 4.069 4.340 0.000 0.000 0.212 1219 L C 2.317 179.308 176.870 0.201 0.000 1.080 1219 L CA 1.807 56.743 54.840 0.159 0.000 0.754 1219 L CB -0.874 41.343 42.059 0.264 0.000 0.893 1219 L HN 0.511 nan 8.230 nan 0.000 0.433 1220 N N 0.186 118.980 118.700 0.156 0.000 2.006 1220 N HA -0.281 4.459 4.740 0.000 0.000 0.196 1220 N C 1.813 177.383 175.510 0.099 0.000 1.057 1220 N CA 1.605 54.743 53.050 0.148 0.000 0.853 1220 N CB -0.059 38.478 38.487 0.083 0.000 1.051 1220 N HN 0.214 nan 8.380 nan 0.000 0.423 1221 E N -0.316 119.907 120.200 0.039 0.000 2.208 1221 E HA -0.228 4.122 4.350 0.000 0.000 0.202 1221 E C 1.712 178.288 176.600 -0.041 0.000 1.014 1221 E CA 1.075 57.477 56.400 0.003 0.000 0.819 1221 E CB -0.025 29.671 29.700 -0.008 0.000 0.735 1221 E HN 0.186 nan 8.360 nan 0.000 0.469 1222 V N -0.230 119.615 119.914 -0.115 0.000 2.223 1222 V HA -0.245 3.875 4.120 0.000 0.000 0.244 1222 V C 1.835 177.727 176.094 -0.336 0.000 1.045 1222 V CA 2.113 64.227 62.300 -0.310 0.000 1.000 1222 V CB -0.500 30.984 31.823 -0.566 0.000 0.635 1222 V HN 0.331 nan 8.190 nan 0.000 0.445 1223 F N -0.070 119.911 119.950 0.053 0.000 2.456 1223 F HA 0.026 4.553 4.527 0.000 0.000 0.298 1223 F C 2.053 177.929 175.800 0.127 0.000 1.104 1223 F CA 0.968 59.047 58.000 0.131 0.000 1.435 1223 F CB -0.888 38.149 39.000 0.062 0.000 1.078 1223 F HN 0.163 nan 8.300 nan 0.000 0.546 1224 N N 0.075 118.887 118.700 0.187 0.000 2.635 1224 N HA -0.128 4.612 4.740 0.000 0.000 0.191 1224 N C 1.498 177.045 175.510 0.061 0.000 1.155 1224 N CA 0.415 53.528 53.050 0.105 0.000 0.927 1224 N CB 0.070 38.591 38.487 0.056 0.000 0.976 1224 N HN 0.357 nan 8.380 nan 0.000 0.448 1225 K N -0.051 120.385 120.400 0.060 0.000 2.325 1225 K HA 0.091 4.412 4.320 0.000 0.000 0.203 1225 K C 0.339 176.952 176.600 0.023 0.000 1.128 1225 K CA 0.207 56.506 56.287 0.019 0.000 0.931 1225 K CB 0.406 32.896 32.500 -0.016 0.000 1.125 1225 K HN 0.005 nan 8.250 nan 0.000 0.487 1226 E N 1.261 121.504 120.200 0.072 0.000 2.545 1226 E HA 0.055 4.405 4.350 0.000 0.000 0.271 1226 E C -0.450 176.048 176.600 -0.171 0.000 1.508 1226 E CA -0.231 56.178 56.400 0.014 0.000 1.774 1226 E CB -0.205 29.559 29.700 0.105 0.000 1.460 1226 E HN 0.484 nan 8.360 nan 0.000 0.449 1227 G N 1.760 110.487 108.800 -0.121 0.000 2.372 1227 G HA2 -0.290 3.670 3.960 0.000 0.000 0.297 1227 G HA3 -0.290 3.670 3.960 0.000 0.000 0.297 1227 G C -0.828 173.891 174.900 -0.302 0.000 1.005 1227 G CA 0.245 45.230 45.100 -0.191 0.000 1.173 1227 G HN 0.304 nan 8.290 nan 0.000 0.511 1228 Y N -1.343 118.983 120.300 0.043 0.000 2.457 1228 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 1228 Y C 0.225 176.115 175.900 -0.017 0.000 0.994 1228 Y CA -1.303 56.816 58.100 0.032 0.000 1.031 1228 Y CB 1.806 40.316 38.460 0.083 0.000 1.246 1228 Y HN 0.360 nan 8.280 nan 0.000 0.449 1229 Q N 2.601 122.473 119.800 0.119 0.000 2.294 1229 Q HA 0.439 4.780 4.340 0.000 0.000 0.257 1229 Q C -0.753 175.143 176.000 -0.173 0.000 0.955 1229 Q CA -0.419 55.336 55.803 -0.079 0.000 0.936 1229 Q CB 0.766 29.446 28.738 -0.096 0.000 1.188 1229 Q HN 0.788 nan 8.270 nan 0.000 0.420 1230 T N 1.000 115.398 114.554 -0.261 0.000 2.823 1230 T HA 0.611 4.961 4.350 0.000 0.000 0.279 1230 T C -0.666 173.794 174.700 -0.401 0.000 0.998 1230 T CA -0.606 61.358 62.100 -0.226 0.000 0.994 1230 T CB 0.672 69.520 68.868 -0.033 0.000 0.960 1230 T HN 0.331 nan 8.240 nan 0.000 0.448 1231 F N 1.373 121.323 119.950 0.000 0.000 2.467 1231 F HA 0.493 5.020 4.527 0.000 0.000 0.336 1231 F C 0.791 176.590 175.800 -0.001 0.000 1.123 1231 F CA -0.829 57.172 58.000 0.001 0.000 0.964 1231 F CB 2.134 41.128 39.000 -0.010 0.000 1.136 1231 F HN 0.602 nan 8.300 nan 0.000 0.447 1232 Q N 1.554 121.465 119.800 0.186 0.000 2.199 1232 Q HA 0.914 5.254 4.340 0.000 0.000 0.205 1232 Q C -0.983 175.076 176.000 0.099 0.000 1.001 1232 Q CA -1.245 54.626 55.803 0.114 0.000 1.019 1232 Q CB 2.002 30.790 28.738 0.083 0.000 1.132 1232 Q HN 0.774 nan 8.270 nan 0.000 0.530 1233 A N -0.893 121.967 122.820 0.067 0.000 2.599 1233 A HA 0.505 4.825 4.320 0.000 0.000 0.306 1233 A C -0.992 176.616 177.584 0.039 0.000 1.014 1233 A CA 0.064 52.129 52.037 0.047 0.000 0.784 1233 A CB -0.027 18.994 19.000 0.036 0.000 1.229 1233 A HN 0.637 nan 8.150 nan 0.000 0.398 1234 A N 1.382 124.221 122.820 0.031 0.000 2.343 1234 A HA 0.541 4.861 4.320 0.000 0.000 0.223 1234 A C 0.407 178.004 177.584 0.022 0.000 1.214 1234 A CA 1.279 53.333 52.037 0.028 0.000 0.900 1234 A CB -0.343 18.673 19.000 0.026 0.000 0.942 1234 A HN 1.852 nan 8.150 nan 0.000 0.507 1235 N N -3.796 114.915 118.700 0.018 0.000 2.927 1235 N HA 0.419 5.159 4.740 0.000 0.000 0.248 1235 N C 0.809 176.324 175.510 0.008 0.000 1.443 1235 N CA -0.071 52.987 53.050 0.013 0.000 0.870 1235 N CB 0.331 38.824 38.487 0.010 0.000 1.444 1235 N HN -0.096 nan 8.380 nan 0.000 0.519 1236 G N -0.083 108.720 108.800 0.005 0.000 2.418 1236 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 1236 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 1236 G C 1.006 175.903 174.900 -0.006 0.000 1.158 1236 G CA 0.579 45.679 45.100 -0.001 0.000 0.771 1236 G HN 0.472 nan 8.290 nan 0.000 0.545 1237 L N -0.229 120.992 121.223 -0.004 0.000 2.129 1237 L HA -0.179 4.161 4.340 0.000 0.000 0.212 1237 L C 3.171 180.035 176.870 -0.010 0.000 1.087 1237 L CA 1.346 56.181 54.840 -0.007 0.000 0.757 1237 L CB -0.172 41.885 42.059 -0.004 0.000 0.896 1237 L HN 0.356 nan 8.230 nan 0.000 0.434 1238 Q N -1.324 118.473 119.800 -0.006 0.000 2.123 1238 Q HA -0.089 4.251 4.340 0.000 0.000 0.196 1238 Q C 2.409 178.399 176.000 -0.017 0.000 0.958 1238 Q CA 1.070 56.868 55.803 -0.007 0.000 0.841 1238 Q CB -0.120 28.621 28.738 0.004 0.000 0.915 1238 Q HN 0.554 nan 8.270 nan 0.000 0.455 1239 A N 1.381 124.193 122.820 -0.013 0.000 1.859 1239 A HA -0.228 4.092 4.320 0.000 0.000 0.217 1239 A C 1.969 179.529 177.584 -0.039 0.000 1.198 1239 A CA 1.340 53.364 52.037 -0.021 0.000 0.629 1239 A CB -0.782 18.211 19.000 -0.012 0.000 0.830 1239 A HN 0.223 nan 8.150 nan 0.000 0.446 1240 L N 0.356 121.559 121.223 -0.033 0.000 1.951 1240 L HA -0.260 4.080 4.340 0.000 0.000 0.222 1240 L C 2.137 178.974 176.870 -0.054 0.000 1.078 1240 L CA 2.481 57.297 54.840 -0.040 0.000 0.778 1240 L CB -1.949 40.092 42.059 -0.030 0.000 0.893 1240 L HN 0.408 nan 8.230 nan 0.000 0.436 1241 D N -0.452 119.919 120.400 -0.049 0.000 2.200 1241 D HA -0.249 4.391 4.640 0.000 0.000 0.192 1241 D C 2.341 178.585 176.300 -0.094 0.000 1.008 1241 D CA 1.368 55.333 54.000 -0.058 0.000 0.872 1241 D CB -0.196 40.577 40.800 -0.045 0.000 0.923 1241 D HN 0.379 nan 8.370 nan 0.000 0.447 1242 I N -0.081 120.423 120.570 -0.111 0.000 2.202 1242 I HA -0.207 3.963 4.170 0.000 0.000 0.242 1242 I C 2.416 178.409 176.117 -0.205 0.000 1.091 1242 I CA 0.494 61.675 61.300 -0.198 0.000 1.368 1242 I CB -0.208 37.675 38.000 -0.196 0.000 1.058 1242 I HN -0.079 nan 8.210 nan 0.000 0.410 1243 V N 0.838 120.671 119.914 -0.134 0.000 2.252 1243 V HA -0.336 3.784 4.120 0.000 0.000 0.249 1243 V C 2.546 178.579 176.094 -0.102 0.000 1.056 1243 V CA 2.659 64.893 62.300 -0.109 0.000 1.022 1243 V CB -0.952 30.829 31.823 -0.071 0.000 0.641 1243 V HN 0.483 nan 8.190 nan 0.000 0.445 1244 T N -0.800 113.702 114.554 -0.086 0.000 2.720 1244 T HA -0.272 4.078 4.350 0.000 0.000 0.268 1244 T C 1.936 176.588 174.700 -0.080 0.000 1.037 1244 T CA 2.101 64.159 62.100 -0.070 0.000 1.144 1244 T CB -0.138 68.696 68.868 -0.057 0.000 0.864 1244 T HN 0.477 nan 8.240 nan 0.000 0.444 1245 K N 0.134 120.469 120.400 -0.110 0.000 2.168 1245 K HA 0.040 4.361 4.320 0.000 0.000 0.201 1245 K C 1.693 178.204 176.600 -0.149 0.000 1.049 1245 K CA 0.673 56.892 56.287 -0.115 0.000 0.974 1245 K CB 0.370 32.801 32.500 -0.115 0.000 0.792 1245 K HN 0.072 nan 8.250 nan 0.000 0.463 1246 E N 0.811 120.862 120.200 -0.249 0.000 2.481 1246 E HA 0.066 4.416 4.350 0.000 0.000 0.198 1246 E C -0.501 175.986 176.600 -0.189 0.000 1.027 1246 E CA -0.114 56.106 56.400 -0.300 0.000 0.900 1246 E CB 0.586 29.826 29.700 -0.767 0.000 0.993 1246 E HN 0.158 nan 8.360 nan 0.000 0.482 1247 R N 1.693 122.106 120.500 -0.146 0.000 2.884 1247 R HA -0.133 4.207 4.340 0.000 0.000 0.251 1247 R C -2.294 173.974 176.300 -0.054 0.000 0.870 1247 R CA 0.288 56.338 56.100 -0.083 0.000 0.647 1247 R CB -1.581 28.690 30.300 -0.048 0.000 1.415 1247 R HN 0.201 nan 8.270 nan 0.000 0.513 1248 P HA 0.012 nan 4.420 nan 0.000 0.270 1248 P C 0.441 177.733 177.300 -0.013 0.000 1.223 1248 P CA -0.202 62.892 63.100 -0.009 0.000 0.785 1248 P CB 0.646 32.338 31.700 -0.013 0.000 0.923 1249 D N -0.135 120.262 120.400 -0.005 0.000 2.232 1249 D HA 0.025 4.665 4.640 0.000 0.000 0.220 1249 D C 0.591 176.858 176.300 -0.055 0.000 0.982 1249 D CA 1.248 55.239 54.000 -0.016 0.000 0.892 1249 D CB -0.166 40.638 40.800 0.007 0.000 1.040 1249 D HN 0.179 nan 8.370 nan 0.000 0.463 1250 L N 0.642 121.805 121.223 -0.100 0.000 2.334 1250 L HA 0.488 4.828 4.340 0.000 0.000 0.273 1250 L C -1.126 175.657 176.870 -0.144 0.000 1.013 1250 L CA -0.693 54.062 54.840 -0.141 0.000 0.816 1250 L CB 2.237 44.175 42.059 -0.202 0.000 1.278 1250 L HN -0.268 nan 8.230 nan 0.000 0.431 1251 V N 5.376 125.214 119.914 -0.126 0.000 2.531 1251 V HA 0.450 4.570 4.120 0.000 0.000 0.301 1251 V C -0.663 175.372 176.094 -0.097 0.000 1.034 1251 V CA -0.469 61.771 62.300 -0.099 0.000 0.865 1251 V CB 1.840 33.625 31.823 -0.065 0.000 0.995 1251 V HN 0.634 nan 8.190 nan 0.000 0.424 1252 L N 6.155 127.323 121.223 -0.092 0.000 2.262 1252 L HA 0.603 4.943 4.340 0.000 0.000 0.288 1252 L C -0.592 176.274 176.870 -0.007 0.000 1.035 1252 L CA -0.353 54.453 54.840 -0.057 0.000 0.820 1252 L CB 1.244 43.256 42.059 -0.078 0.000 1.204 1252 L HN 0.459 nan 8.230 nan 0.000 0.424 1253 L N 2.743 123.973 121.223 0.012 0.000 2.287 1253 L HA 0.483 4.823 4.340 0.000 0.000 0.287 1253 L C -0.355 176.549 176.870 0.058 0.000 1.022 1253 L CA -0.121 54.736 54.840 0.027 0.000 0.814 1253 L CB 1.374 43.439 42.059 0.010 0.000 1.217 1253 L HN 0.437 nan 8.230 nan 0.000 0.420 1254 D N 4.334 124.773 120.400 0.066 0.000 2.383 1254 D HA 0.122 4.762 4.640 0.000 0.000 0.252 1254 D C 0.864 177.199 176.300 0.060 0.000 1.166 1254 D CA 0.026 54.075 54.000 0.082 0.000 0.879 1254 D CB 0.913 41.760 40.800 0.079 0.000 1.164 1254 D HN 0.507 nan 8.370 nan 0.000 0.462 1255 M N 2.589 122.228 119.600 0.065 0.000 2.541 1255 M HA 0.020 4.500 4.480 0.000 0.000 0.252 1255 M C 0.696 177.018 176.300 0.036 0.000 1.125 1255 M CA 0.605 55.932 55.300 0.045 0.000 1.091 1255 M CB -0.547 32.080 32.600 0.046 0.000 1.420 1255 M HN 0.337 nan 8.290 nan 0.000 0.486 1256 K N 1.373 121.798 120.400 0.042 0.000 2.682 1256 K HA 0.433 4.753 4.320 0.000 0.000 0.189 1256 K C -1.275 175.343 176.600 0.030 0.000 1.062 1256 K CA -0.081 56.225 56.287 0.033 0.000 0.997 1256 K CB 0.496 33.017 32.500 0.035 0.000 1.405 1256 K HN 0.145 nan 8.250 nan 0.000 0.588 1257 I N 3.741 124.326 120.570 0.026 0.000 2.339 1257 I HA 0.279 4.449 4.170 0.000 0.000 0.290 1257 I C -2.164 173.964 176.117 0.017 0.000 0.994 1257 I CA -2.655 58.659 61.300 0.023 0.000 1.191 1257 I CB 1.818 39.832 38.000 0.024 0.000 1.343 1257 I HN 0.273 nan 8.210 nan 0.000 0.458 1258 P HA 0.117 nan 4.420 nan 0.000 0.263 1258 P C 0.675 177.981 177.300 0.010 0.000 1.195 1258 P CA 0.643 63.750 63.100 0.012 0.000 0.762 1258 P CB 0.644 32.351 31.700 0.011 0.000 0.799 1259 G N 2.513 111.318 108.800 0.008 0.000 2.259 1259 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 1259 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 1259 G C -0.033 174.870 174.900 0.005 0.000 1.001 1259 G CA 0.170 45.273 45.100 0.006 0.000 0.627 1259 G HN 0.634 nan 8.290 nan 0.000 0.501 1260 M N 1.064 120.668 119.600 0.007 0.000 2.535 1260 M HA 0.717 5.197 4.480 0.000 0.000 0.314 1260 M C -1.839 174.464 176.300 0.005 0.000 1.153 1260 M CA -0.784 54.519 55.300 0.005 0.000 0.924 1260 M CB 2.209 34.812 32.600 0.006 0.000 1.710 1260 M HN -0.018 nan 8.290 nan 0.000 0.451 1261 D N 2.896 123.297 120.400 0.002 0.000 2.467 1261 D HA 0.364 5.004 4.640 0.000 0.000 0.220 1261 D C 1.101 177.401 176.300 -0.000 0.000 1.103 1261 D CA 0.079 54.080 54.000 0.000 0.000 0.886 1261 D CB 1.156 41.954 40.800 -0.003 0.000 1.025 1261 D HN 0.830 nan 8.370 nan 0.000 0.514 1262 G N 3.798 112.600 108.800 0.004 0.000 2.469 1262 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 1262 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 1262 G C 1.468 176.367 174.900 -0.003 0.000 1.150 1262 G CA 0.160 45.262 45.100 0.004 0.000 0.763 1262 G HN 0.580 nan 8.290 nan 0.000 0.561 1263 I N 0.796 121.363 120.570 -0.005 0.000 2.657 1263 I HA -0.087 4.083 4.170 0.000 0.000 0.261 1263 I C 2.436 178.546 176.117 -0.012 0.000 1.212 1263 I CA 1.275 62.569 61.300 -0.011 0.000 1.453 1263 I CB -0.366 37.627 38.000 -0.013 0.000 1.092 1263 I HN 0.218 nan 8.210 nan 0.000 0.452 1264 E N 1.159 121.354 120.200 -0.009 0.000 2.057 1264 E HA -0.100 4.250 4.350 0.000 0.000 0.190 1264 E C 1.948 178.541 176.600 -0.011 0.000 0.969 1264 E CA 0.732 57.126 56.400 -0.010 0.000 0.812 1264 E CB -0.217 29.478 29.700 -0.008 0.000 0.777 1264 E HN 0.469 nan 8.360 nan 0.000 0.455 1265 I N -0.624 119.940 120.570 -0.010 0.000 2.756 1265 I HA -0.063 4.107 4.170 0.000 0.000 0.262 1265 I C 1.972 178.080 176.117 -0.015 0.000 1.225 1265 I CA 0.979 62.272 61.300 -0.012 0.000 1.472 1265 I CB -0.382 37.613 38.000 -0.009 0.000 1.094 1265 I HN 0.106 nan 8.210 nan 0.000 0.454 1266 L N 0.574 121.789 121.223 -0.015 0.000 2.056 1266 L HA -0.157 4.183 4.340 0.000 0.000 0.207 1266 L C 2.507 179.364 176.870 -0.021 0.000 1.078 1266 L CA 1.715 56.544 54.840 -0.019 0.000 0.749 1266 L CB -0.258 41.790 42.059 -0.018 0.000 0.901 1266 L HN 0.311 nan 8.230 nan 0.000 0.433 1267 K N -0.362 120.027 120.400 -0.019 0.000 1.984 1267 K HA -0.162 4.158 4.320 0.000 0.000 0.209 1267 K C 2.066 178.655 176.600 -0.019 0.000 1.046 1267 K CA 1.434 57.710 56.287 -0.019 0.000 0.934 1267 K CB -0.218 32.272 32.500 -0.016 0.000 0.717 1267 K HN 0.322 nan 8.250 nan 0.000 0.438 1268 R N 0.749 121.238 120.500 -0.018 0.000 2.112 1268 R HA -0.181 4.159 4.340 0.000 0.000 0.242 1268 R C 2.405 178.692 176.300 -0.022 0.000 1.137 1268 R CA 1.983 58.072 56.100 -0.019 0.000 0.944 1268 R CB -0.596 29.694 30.300 -0.018 0.000 0.857 1268 R HN 0.179 nan 8.270 nan 0.000 0.435 1269 M N 0.972 120.557 119.600 -0.024 0.000 2.192 1269 M HA -0.210 4.270 4.480 0.000 0.000 0.259 1269 M C 1.690 177.973 176.300 -0.029 0.000 1.071 1269 M CA 1.772 57.055 55.300 -0.029 0.000 1.082 1269 M CB 0.103 32.685 32.600 -0.030 0.000 1.373 1269 M HN 0.017 nan 8.290 nan 0.000 0.408 1270 K N -1.617 118.767 120.400 -0.026 0.000 2.356 1270 K HA 0.088 4.408 4.320 0.000 0.000 0.195 1270 K C 1.415 178.002 176.600 -0.022 0.000 1.037 1270 K CA 0.290 56.562 56.287 -0.025 0.000 1.014 1270 K CB 0.364 32.849 32.500 -0.024 0.000 0.815 1270 K HN 0.154 nan 8.250 nan 0.000 0.507 1271 V N 1.482 121.384 119.914 -0.021 0.000 3.380 1271 V HA -0.071 4.050 4.120 0.000 0.000 0.268 1271 V C 1.515 177.597 176.094 -0.020 0.000 1.168 1271 V CA 1.227 63.516 62.300 -0.018 0.000 1.156 1271 V CB -0.310 31.503 31.823 -0.017 0.000 0.785 1271 V HN 0.263 nan 8.190 nan 0.000 0.487 1272 I N -0.802 119.755 120.570 -0.023 0.000 3.939 1272 I HA 0.277 4.448 4.170 0.000 0.000 0.313 1272 I C 0.164 176.266 176.117 -0.025 0.000 1.274 1272 I CA 0.374 61.659 61.300 -0.025 0.000 1.301 1272 I CB 0.575 38.557 38.000 -0.030 0.000 1.105 1272 I HN 0.272 nan 8.210 nan 0.000 0.427 1273 D N 0.581 120.966 120.400 -0.025 0.000 2.192 1273 D HA 0.184 4.824 4.640 0.000 0.000 0.200 1273 D C 0.424 176.710 176.300 -0.024 0.000 1.281 1273 D CA 0.311 54.297 54.000 -0.024 0.000 0.895 1273 D CB 0.827 41.611 40.800 -0.027 0.000 1.643 1273 D HN 0.098 nan 8.370 nan 0.000 0.510 1274 E N 2.495 122.683 120.200 -0.020 0.000 2.358 1274 E HA -0.125 4.225 4.350 0.000 0.000 0.195 1274 E C 1.264 177.851 176.600 -0.021 0.000 1.010 1274 E CA 1.059 57.447 56.400 -0.020 0.000 0.856 1274 E CB -0.647 29.043 29.700 -0.017 0.000 0.795 1274 E HN 0.658 nan 8.360 nan 0.000 0.504 1275 N N -0.255 118.434 118.700 -0.018 0.000 2.272 1275 N HA -0.075 4.665 4.740 0.000 0.000 0.185 1275 N C 0.803 176.300 175.510 -0.023 0.000 1.014 1275 N CA 0.458 53.499 53.050 -0.015 0.000 0.870 1275 N CB -0.287 38.194 38.487 -0.010 0.000 0.975 1275 N HN 0.420 nan 8.380 nan 0.000 0.433 1276 I N 2.470 123.023 120.570 -0.028 0.000 3.089 1276 I HA -0.226 3.944 4.170 0.000 0.000 0.321 1276 I C 0.109 176.196 176.117 -0.050 0.000 1.222 1276 I CA 0.825 62.102 61.300 -0.039 0.000 1.452 1276 I CB 0.301 38.277 38.000 -0.040 0.000 1.321 1276 I HN 0.025 nan 8.210 nan 0.000 0.539 1277 R N 6.208 126.671 120.500 -0.062 0.000 2.233 1277 R HA 0.519 4.859 4.340 0.000 0.000 0.334 1277 R C -1.237 174.995 176.300 -0.113 0.000 1.037 1277 R CA -0.726 55.318 56.100 -0.093 0.000 0.920 1277 R CB 0.950 31.199 30.300 -0.085 0.000 1.137 1277 R HN 0.329 nan 8.270 nan 0.000 0.492 1278 V N 5.568 125.414 119.914 -0.114 0.000 2.448 1278 V HA 0.395 4.515 4.120 0.000 0.000 0.295 1278 V C 0.037 176.062 176.094 -0.114 0.000 1.025 1278 V CA -0.671 61.569 62.300 -0.100 0.000 0.859 1278 V CB 1.906 33.690 31.823 -0.066 0.000 0.988 1278 V HN 0.675 nan 8.190 nan 0.000 0.431 1279 I N 6.407 126.917 120.570 -0.099 0.000 2.328 1279 I HA 0.443 4.613 4.170 0.000 0.000 0.287 1279 I C 0.107 176.234 176.117 0.016 0.000 1.012 1279 I CA -0.437 60.828 61.300 -0.058 0.000 1.195 1279 I CB 1.340 39.325 38.000 -0.025 0.000 1.350 1279 I HN 0.601 nan 8.210 nan 0.000 0.464 1280 I N 3.797 124.392 120.570 0.042 0.000 2.428 1280 I HA 0.456 4.626 4.170 0.000 0.000 0.289 1280 I C -0.497 175.715 176.117 0.158 0.000 1.019 1280 I CA -0.411 60.938 61.300 0.082 0.000 1.351 1280 I CB 1.197 39.236 38.000 0.065 0.000 1.412 1280 I HN 0.527 nan 8.210 nan 0.000 0.513 1281 M N 6.832 126.532 119.600 0.167 0.000 2.113 1281 M HA 0.374 4.854 4.480 0.000 0.000 0.352 1281 M C -0.029 176.395 176.300 0.208 0.000 1.170 1281 M CA -0.215 55.234 55.300 0.249 0.000 1.053 1281 M CB 1.727 34.497 32.600 0.284 0.000 1.601 1281 M HN 0.862 nan 8.290 nan 0.000 0.459 1282 T N 0.145 114.840 114.554 0.235 0.000 2.888 1282 T HA 0.879 5.229 4.350 0.000 0.000 0.288 1282 T C -0.514 174.293 174.700 0.178 0.000 1.063 1282 T CA -1.092 61.115 62.100 0.178 0.000 1.010 1282 T CB 1.730 70.700 68.868 0.170 0.000 1.214 1282 T HN 0.667 nan 8.240 nan 0.000 0.533 1283 A N 0.663 123.560 122.820 0.127 0.000 2.310 1283 A HA 0.575 4.895 4.320 0.000 0.000 0.299 1283 A C -0.643 177.024 177.584 0.139 0.000 1.147 1283 A CA -0.757 51.357 52.037 0.130 0.000 0.818 1283 A CB -0.027 19.026 19.000 0.089 0.000 1.096 1283 A HN 0.901 nan 8.150 nan 0.000 0.495 1284 Y N 1.722 122.074 120.300 0.088 0.000 2.569 1284 Y HA 0.359 4.909 4.550 0.000 0.000 0.332 1284 Y C 1.301 177.240 175.900 0.064 0.000 1.120 1284 Y CA 1.512 59.667 58.100 0.093 0.000 1.416 1284 Y CB 0.273 38.780 38.460 0.079 0.000 1.210 1284 Y HN 1.352 nan 8.280 nan 0.000 0.528 1285 G N 4.236 112.648 108.800 -0.647 0.000 2.192 1285 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 1285 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 1285 G C 0.032 174.810 174.900 -0.204 0.000 0.999 1285 G CA -0.118 44.725 45.100 -0.428 0.000 0.659 1285 G HN 0.537 nan 8.290 nan 0.000 0.503 1286 E N 1.091 121.192 120.200 -0.165 0.000 2.392 1286 E HA 0.512 4.863 4.350 0.000 0.000 0.307 1286 E C 2.078 178.590 176.600 -0.146 0.000 1.505 1286 E CA -0.247 56.090 56.400 -0.106 0.000 1.716 1286 E CB -0.341 29.325 29.700 -0.055 0.000 1.450 1286 E HN 0.536 nan 8.360 nan 0.000 0.484 1287 L N 0.166 121.290 121.223 -0.165 0.000 2.127 1287 L HA -0.209 4.131 4.340 0.000 0.000 0.211 1287 L C 1.344 178.131 176.870 -0.138 0.000 1.089 1287 L CA 0.994 55.728 54.840 -0.177 0.000 0.757 1287 L CB -0.109 41.863 42.059 -0.145 0.000 0.899 1287 L HN 0.288 nan 8.230 nan 0.000 0.434 1288 D N -0.260 120.081 120.400 -0.098 0.000 2.123 1288 D HA -0.194 4.446 4.640 0.000 0.000 0.200 1288 D C 2.174 178.429 176.300 -0.075 0.000 0.976 1288 D CA 1.204 55.159 54.000 -0.076 0.000 0.831 1288 D CB -0.054 40.714 40.800 -0.053 0.000 0.974 1288 D HN 0.299 nan 8.370 nan 0.000 0.469 1289 M N 0.533 120.089 119.600 -0.073 0.000 2.117 1289 M HA -0.152 4.328 4.480 0.000 0.000 0.262 1289 M C 1.982 178.234 176.300 -0.079 0.000 1.065 1289 M CA 1.320 56.583 55.300 -0.061 0.000 1.114 1289 M CB -0.004 32.569 32.600 -0.045 0.000 1.361 1289 M HN -0.078 nan 8.290 nan 0.000 0.408 1290 I N -0.109 120.384 120.570 -0.128 0.000 2.142 1290 I HA -0.318 3.852 4.170 0.000 0.000 0.240 1290 I C 2.531 178.562 176.117 -0.143 0.000 1.078 1290 I CA 1.569 62.758 61.300 -0.184 0.000 1.343 1290 I CB -0.769 36.997 38.000 -0.390 0.000 1.046 1290 I HN 0.400 nan 8.210 nan 0.000 0.405 1291 Q N 1.489 121.210 119.800 -0.132 0.000 1.948 1291 Q HA -0.286 4.054 4.340 0.000 0.000 0.205 1291 Q C 2.136 178.096 176.000 -0.067 0.000 0.992 1291 Q CA 2.178 57.925 55.803 -0.094 0.000 0.849 1291 Q CB -0.391 28.298 28.738 -0.081 0.000 0.918 1291 Q HN 0.387 nan 8.270 nan 0.000 0.421 1292 E N -0.615 119.550 120.200 -0.058 0.000 2.197 1292 E HA -0.311 4.039 4.350 0.000 0.000 0.205 1292 E C 1.840 178.415 176.600 -0.041 0.000 1.029 1292 E CA 1.703 58.077 56.400 -0.043 0.000 0.828 1292 E CB -0.257 29.420 29.700 -0.038 0.000 0.737 1292 E HN 0.501 nan 8.360 nan 0.000 0.464 1293 S N 0.200 115.872 115.700 -0.047 0.000 2.335 1293 S HA -0.175 4.295 4.470 0.000 0.000 0.217 1293 S C 2.008 176.583 174.600 -0.041 0.000 1.032 1293 S CA 1.412 59.587 58.200 -0.040 0.000 0.985 1293 S CB -0.290 62.887 63.200 -0.039 0.000 0.896 1293 S HN 0.188 nan 8.310 nan 0.000 0.445 1294 K N 0.967 121.337 120.400 -0.050 0.000 2.360 1294 K HA 0.012 4.332 4.320 0.000 0.000 0.201 1294 K C 1.931 178.509 176.600 -0.037 0.000 1.046 1294 K CA 1.244 57.505 56.287 -0.044 0.000 0.945 1294 K CB -0.124 32.346 32.500 -0.050 0.000 0.750 1294 K HN 0.581 nan 8.250 nan 0.000 0.464 1295 E N -0.439 119.739 120.200 -0.038 0.000 2.489 1295 E HA 0.024 4.374 4.350 0.000 0.000 0.193 1295 E C 1.034 177.618 176.600 -0.027 0.000 1.057 1295 E CA 0.000 56.382 56.400 -0.031 0.000 0.866 1295 E CB 0.339 30.020 29.700 -0.032 0.000 0.916 1295 E HN 0.272 nan 8.360 nan 0.000 0.500 1296 L N -1.771 119.435 121.223 -0.029 0.000 2.575 1296 L HA 0.293 4.633 4.340 0.000 0.000 0.228 1296 L C 1.111 177.965 176.870 -0.027 0.000 1.075 1296 L CA 0.578 55.403 54.840 -0.026 0.000 0.867 1296 L CB 1.025 43.068 42.059 -0.026 0.000 1.097 1296 L HN 0.232 nan 8.230 nan 0.000 0.485 1297 G N -0.281 108.501 108.800 -0.031 0.000 2.207 1297 G HA2 0.048 4.008 3.960 0.000 0.000 0.193 1297 G HA3 0.048 4.008 3.960 0.000 0.000 0.193 1297 G C -0.051 174.822 174.900 -0.044 0.000 1.050 1297 G CA -0.191 44.889 45.100 -0.033 0.000 0.780 1297 G HN 0.302 nan 8.290 nan 0.000 0.504 1298 A N -0.607 122.183 122.820 -0.048 0.000 2.256 1298 A HA 0.917 5.237 4.320 0.000 0.000 0.318 1298 A C 1.159 178.692 177.584 -0.085 0.000 1.103 1298 A CA -0.254 51.743 52.037 -0.066 0.000 0.860 1298 A CB 0.747 19.715 19.000 -0.053 0.000 1.182 1298 A HN 0.468 nan 8.150 nan 0.000 0.501 1299 L N -0.274 120.864 121.223 -0.142 0.000 2.046 1299 L HA 0.278 4.618 4.340 0.000 0.000 0.203 1299 L C 1.291 178.084 176.870 -0.127 0.000 1.111 1299 L CA 1.968 56.686 54.840 -0.204 0.000 0.769 1299 L CB -0.519 41.236 42.059 -0.507 0.000 0.914 1299 L HN 0.761 nan 8.230 nan 0.000 0.448 1300 T N -1.830 112.633 114.554 -0.152 0.000 3.041 1300 T HA 0.385 4.735 4.350 0.000 0.000 0.321 1300 T C -0.975 173.647 174.700 -0.130 0.000 1.184 1300 T CA -0.685 61.351 62.100 -0.106 0.000 1.050 1300 T CB 0.530 69.295 68.868 -0.173 0.000 1.159 1300 T HN 0.517 nan 8.240 nan 0.000 0.469 1301 H N 1.864 120.819 119.070 -0.191 0.000 2.671 1301 H HA 0.665 5.221 4.556 0.000 0.000 0.372 1301 H C -1.200 174.000 175.328 -0.213 0.000 1.227 1301 H CA -0.408 55.573 56.048 -0.112 0.000 1.426 1301 H CB 0.462 30.190 29.762 -0.056 0.000 1.480 1301 H HN 0.341 nan 8.280 nan 0.000 0.611 1302 F N 0.668 120.569 119.950 -0.081 0.000 2.745 1302 F HA 0.432 4.959 4.527 0.000 0.000 0.343 1302 F C -0.444 175.432 175.800 0.126 0.000 1.196 1302 F CA -0.753 57.198 58.000 -0.082 0.000 1.021 1302 F CB 1.530 40.462 39.000 -0.112 0.000 1.297 1302 F HN 0.952 nan 8.300 nan 0.000 0.486 1303 A N 4.714 127.720 122.820 0.310 0.000 2.363 1303 A HA 0.519 4.839 4.320 0.000 0.000 0.270 1303 A C 0.075 177.868 177.584 0.348 0.000 1.121 1303 A CA -0.558 51.681 52.037 0.338 0.000 0.800 1303 A CB 0.351 19.560 19.000 0.349 0.000 1.052 1303 A HN 0.675 nan 8.150 nan 0.000 0.493 1304 K N 2.201 122.745 120.400 0.239 0.000 2.185 1304 K HA 0.399 4.719 4.320 0.000 0.000 0.271 1304 K C -2.425 174.187 176.600 0.020 0.000 1.013 1304 K CA -1.262 55.044 56.287 0.031 0.000 0.943 1304 K CB 0.361 32.833 32.500 -0.046 0.000 0.998 1304 K HN 0.498 nan 8.250 nan 0.000 0.468 1305 P HA 0.153 nan 4.420 nan 0.000 0.292 1305 P C -0.928 176.287 177.300 -0.140 0.000 1.326 1305 P CA -0.548 62.410 63.100 -0.236 0.000 0.787 1305 P CB 0.109 31.704 31.700 -0.175 0.000 0.903 1306 F N -0.251 119.718 119.950 0.031 0.000 2.382 1306 F HA 0.389 4.916 4.527 0.000 0.000 0.331 1306 F C 0.299 176.083 175.800 -0.027 0.000 1.121 1306 F CA -1.266 56.746 58.000 0.020 0.000 1.183 1306 F CB 0.037 39.023 39.000 -0.023 0.000 1.207 1306 F HN 0.143 nan 8.300 nan 0.000 0.555 1307 D N 2.427 122.983 120.400 0.260 0.000 2.401 1307 D HA -0.009 4.631 4.640 0.000 0.000 0.254 1307 D C 1.344 177.743 176.300 0.165 0.000 1.192 1307 D CA 0.348 54.436 54.000 0.147 0.000 0.885 1307 D CB 1.285 42.142 40.800 0.095 0.000 1.147 1307 D HN 0.728 nan 8.370 nan 0.000 0.478 1308 I N 3.059 123.711 120.570 0.136 0.000 2.502 1308 I HA -0.256 3.914 4.170 0.000 0.000 0.258 1308 I C 1.574 177.680 176.117 -0.019 0.000 1.172 1308 I CA 1.380 62.734 61.300 0.091 0.000 1.430 1308 I CB -0.027 37.992 38.000 0.033 0.000 1.086 1308 I HN 0.396 nan 8.210 nan 0.000 0.440 1309 D N 0.816 121.211 120.400 -0.009 0.000 2.098 1309 D HA -0.233 4.407 4.640 0.000 0.000 0.207 1309 D C 1.795 178.068 176.300 -0.046 0.000 0.979 1309 D CA 1.772 55.757 54.000 -0.026 0.000 0.878 1309 D CB -0.287 40.513 40.800 0.001 0.000 1.028 1309 D HN 0.619 nan 8.370 nan 0.000 0.452 1310 E N 0.453 120.641 120.200 -0.021 0.000 2.483 1310 E HA -0.179 4.171 4.350 0.000 0.000 0.205 1310 E C 1.981 178.509 176.600 -0.119 0.000 1.075 1310 E CA 0.486 56.883 56.400 -0.005 0.000 0.889 1310 E CB -0.131 29.631 29.700 0.103 0.000 0.816 1310 E HN 0.339 nan 8.360 nan 0.000 0.567 1311 I N 1.103 121.503 120.570 -0.283 0.000 2.400 1311 I HA -0.098 4.072 4.170 0.000 0.000 0.248 1311 I C 2.666 178.770 176.117 -0.021 0.000 1.109 1311 I CA 0.883 61.939 61.300 -0.406 0.000 1.425 1311 I CB -1.035 36.608 38.000 -0.595 0.000 1.094 1311 I HN 0.188 nan 8.210 nan 0.000 0.425 1312 R N 1.132 121.610 120.500 -0.038 0.000 2.066 1312 R HA -0.164 4.176 4.340 0.000 0.000 0.232 1312 R C 1.863 178.245 176.300 0.137 0.000 1.131 1312 R CA 1.649 57.791 56.100 0.069 0.000 0.955 1312 R CB -0.050 30.172 30.300 -0.130 0.000 0.851 1312 R HN 0.192 nan 8.270 nan 0.000 0.432 1313 D N 0.630 121.068 120.400 0.062 0.000 2.120 1313 D HA -0.182 4.458 4.640 0.000 0.000 0.191 1313 D C 1.767 178.129 176.300 0.103 0.000 0.994 1313 D CA 2.051 56.094 54.000 0.071 0.000 0.838 1313 D CB -0.519 40.309 40.800 0.047 0.000 0.976 1313 D HN 0.395 nan 8.370 nan 0.000 0.447 1314 A N 0.447 123.348 122.820 0.134 0.000 2.024 1314 A HA -0.150 4.170 4.320 0.000 0.000 0.220 1314 A C 2.362 180.134 177.584 0.315 0.000 1.164 1314 A CA 2.082 54.249 52.037 0.216 0.000 0.643 1314 A CB -0.674 18.590 19.000 0.439 0.000 0.806 1314 A HN 0.274 nan 8.150 nan 0.000 0.451 1315 V N -3.406 116.661 119.914 0.256 0.000 3.129 1315 V HA 0.017 4.137 4.120 0.000 0.000 0.259 1315 V C 1.818 178.035 176.094 0.204 0.000 1.116 1315 V CA 1.668 64.094 62.300 0.211 0.000 1.127 1315 V CB -0.479 31.369 31.823 0.042 0.000 0.742 1315 V HN 0.427 nan 8.190 nan 0.000 0.474 1316 K N 1.739 122.268 120.400 0.214 0.000 2.005 1316 K HA 0.004 4.324 4.320 0.000 0.000 0.206 1316 K C 2.094 178.772 176.600 0.129 0.000 1.044 1316 K CA 1.535 57.949 56.287 0.212 0.000 0.942 1316 K CB -0.205 32.398 32.500 0.172 0.000 0.727 1316 K HN 0.588 nan 8.250 nan 0.000 0.439 1317 K N -0.212 120.212 120.400 0.040 0.000 2.585 1317 K HA -0.136 4.184 4.320 0.000 0.000 0.194 1317 K C 0.866 177.399 176.600 -0.112 0.000 1.037 1317 K CA 1.257 57.504 56.287 -0.066 0.000 0.964 1317 K CB 0.014 32.419 32.500 -0.158 0.000 0.787 1317 K HN 0.200 nan 8.250 nan 0.000 0.488 1318 Y N 0.104 120.439 120.300 0.059 0.000 2.535 1318 Y HA 0.271 4.822 4.550 0.000 0.000 0.264 1318 Y C 0.433 176.354 175.900 0.036 0.000 1.087 1318 Y CA -0.462 57.660 58.100 0.037 0.000 1.285 1318 Y CB 0.927 39.403 38.460 0.026 0.000 1.200 1318 Y HN -0.027 nan 8.280 nan 0.000 0.514 1319 L N 1.589 122.939 121.223 0.212 0.000 2.475 1319 L HA 0.509 4.849 4.340 0.000 0.000 0.253 1319 L C -2.986 174.026 176.870 0.236 0.000 1.483 1319 L CA -1.841 53.104 54.840 0.175 0.000 0.869 1319 L CB 0.656 42.771 42.059 0.093 0.000 1.086 1319 L HN -0.239 nan 8.230 nan 0.000 0.514 1320 P HA 0.319 nan 4.420 nan 0.000 0.265 1320 P C -0.222 177.148 177.300 0.117 0.000 1.193 1320 P CA 0.353 63.531 63.100 0.130 0.000 0.765 1320 P CB 0.643 32.389 31.700 0.076 0.000 0.823 1321 L N 0.000 121.249 121.223 0.043 0.000 2.949 1321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1321 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 1321 L CB 0.000 41.868 42.059 -0.318 0.000 0.961 1321 L HN 0.000 nan 8.230 nan 0.000 0.502