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 1p3f_1_D DATA FIRST_RESID 1232 DATA SEQUENCE ESYAIYVYKV LKQVHPDTGI SSKAMSIMNS FVNDVFERIA GEASRLAHYN DATA SEQUENCE KRSTITSREI QTAVRLLLPG ELAKHAVSEG TKAVTKYTSA K 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 1232 E HA 0.000 nan 4.350 nan 0.000 0.291 1232 E C 0.000 176.533 176.600 -0.113 0.000 1.382 1232 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 1232 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 1233 S N 1.199 116.812 115.700 -0.146 0.000 2.611 1233 S HA 0.367 4.839 4.470 0.002 0.000 0.268 1233 S C -1.242 173.257 174.600 -0.168 0.000 1.156 1233 S CA -0.415 57.704 58.200 -0.135 0.000 0.817 1233 S CB 0.574 63.770 63.200 -0.006 0.000 1.122 1233 S HN 0.549 nan 8.310 nan 0.000 0.466 1234 Y N 1.438 121.818 120.300 0.133 0.000 2.457 1234 Y HA 0.361 4.913 4.550 0.002 0.000 0.263 1234 Y C 2.358 178.426 175.900 0.281 0.000 1.164 1234 Y CA 0.419 58.678 58.100 0.266 0.000 1.274 1234 Y CB -0.255 38.295 38.460 0.150 0.000 1.097 1234 Y HN 0.785 nan 8.280 nan 0.000 0.523 1235 A N 1.400 124.378 122.820 0.264 0.000 1.940 1235 A HA -0.269 4.053 4.320 0.002 0.000 0.221 1235 A C 2.181 179.847 177.584 0.136 0.000 1.190 1235 A CA 2.404 54.552 52.037 0.185 0.000 0.647 1235 A CB -1.110 17.953 19.000 0.106 0.000 0.821 1235 A HN 0.666 nan 8.150 nan 0.000 0.457 1236 I N -4.220 116.335 120.570 -0.024 0.000 2.439 1236 I HA -0.184 3.987 4.170 0.002 0.000 0.251 1236 I C 2.250 178.283 176.117 -0.141 0.000 1.139 1236 I CA 1.527 62.742 61.300 -0.142 0.000 1.438 1236 I CB -0.618 37.169 38.000 -0.355 0.000 1.085 1236 I HN 0.319 nan 8.210 nan 0.000 0.427 1237 Y N 1.544 121.938 120.300 0.155 0.000 2.220 1237 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 1237 Y C 2.816 178.806 175.900 0.150 0.000 1.129 1237 Y CA 1.337 59.528 58.100 0.152 0.000 1.161 1237 Y CB -0.951 37.615 38.460 0.176 0.000 0.997 1237 Y HN -0.088 nan 8.280 nan 0.000 0.522 1238 V N -0.564 119.535 119.914 0.309 0.000 2.282 1238 V HA -0.361 3.760 4.120 0.002 0.000 0.249 1238 V C 2.031 178.203 176.094 0.131 0.000 1.057 1238 V CA 2.126 64.551 62.300 0.209 0.000 1.032 1238 V CB -0.820 31.132 31.823 0.215 0.000 0.645 1238 V HN 0.447 nan 8.190 nan 0.000 0.447 1239 Y N 0.882 121.222 120.300 0.067 0.000 2.165 1239 Y HA -0.278 4.273 4.550 0.002 0.000 0.286 1239 Y C 2.489 178.405 175.900 0.026 0.000 1.155 1239 Y CA 2.031 60.151 58.100 0.034 0.000 1.164 1239 Y CB -0.155 38.306 38.460 0.002 0.000 0.978 1239 Y HN 0.225 nan 8.280 nan 0.000 0.513 1240 K N -0.821 119.637 120.400 0.096 0.000 1.985 1240 K HA -0.178 4.143 4.320 0.002 0.000 0.210 1240 K C 1.937 178.524 176.600 -0.022 0.000 1.047 1240 K CA 1.951 58.264 56.287 0.044 0.000 0.932 1240 K CB -0.690 31.855 32.500 0.075 0.000 0.716 1240 K HN 0.138 nan 8.250 nan 0.000 0.439 1241 V N 2.128 122.053 119.914 0.018 0.000 2.324 1241 V HA -0.273 3.848 4.120 0.002 0.000 0.250 1241 V C 2.294 178.350 176.094 -0.064 0.000 1.060 1241 V CA 1.771 64.071 62.300 -0.000 0.000 1.042 1241 V CB -0.630 31.218 31.823 0.043 0.000 0.650 1241 V HN 0.292 nan 8.190 nan 0.000 0.450 1242 L N 0.556 121.713 121.223 -0.110 0.000 2.012 1242 L HA -0.166 4.175 4.340 0.002 0.000 0.210 1242 L C 2.387 179.147 176.870 -0.184 0.000 1.073 1242 L CA 2.008 56.752 54.840 -0.159 0.000 0.748 1242 L CB -0.827 41.079 42.059 -0.255 0.000 0.891 1242 L HN 0.181 nan 8.230 nan 0.000 0.431 1243 K N -0.252 119.997 120.400 -0.252 0.000 2.362 1243 K HA -0.136 4.186 4.320 0.002 0.000 0.200 1243 K C 1.981 178.525 176.600 -0.093 0.000 1.046 1243 K CA 1.305 57.491 56.287 -0.168 0.000 0.952 1243 K CB -0.267 32.148 32.500 -0.142 0.000 0.753 1243 K HN 0.636 nan 8.250 nan 0.000 0.466 1244 Q N 0.509 120.256 119.800 -0.089 0.000 2.187 1244 Q HA -0.066 4.275 4.340 0.002 0.000 0.199 1244 Q C 2.214 178.141 176.000 -0.122 0.000 0.957 1244 Q CA 1.327 57.085 55.803 -0.075 0.000 0.857 1244 Q CB -0.050 28.656 28.738 -0.053 0.000 0.929 1244 Q HN 0.273 nan 8.270 nan 0.000 0.453 1245 V N -2.824 116.978 119.914 -0.187 0.000 2.599 1245 V HA 0.017 4.139 4.120 0.002 0.000 0.245 1245 V C 0.637 176.367 176.094 -0.606 0.000 1.046 1245 V CA 0.867 62.940 62.300 -0.378 0.000 1.065 1245 V CB -0.008 31.560 31.823 -0.426 0.000 0.703 1245 V HN 0.247 nan 8.190 nan 0.000 0.464 1246 H N 0.182 119.220 119.070 -0.054 0.000 2.380 1246 H HA 0.407 4.965 4.556 0.002 0.000 0.231 1246 H C -2.239 173.053 175.328 -0.060 0.000 1.415 1246 H CA -2.301 53.716 56.048 -0.052 0.000 1.433 1246 H CB 1.172 30.902 29.762 -0.053 0.000 1.544 1246 H HN 0.246 nan 8.280 nan 0.000 0.503 1247 P HA -0.177 nan 4.420 nan 0.000 0.218 1247 P C 0.642 177.956 177.300 0.023 0.000 1.152 1247 P CA 1.519 64.627 63.100 0.014 0.000 0.857 1247 P CB 0.446 32.154 31.700 0.013 0.000 0.787 1248 D N -2.170 118.254 120.400 0.040 0.000 2.427 1248 D HA 0.092 4.733 4.640 0.002 0.000 0.224 1248 D C 0.023 176.335 176.300 0.021 0.000 1.157 1248 D CA 0.454 54.471 54.000 0.028 0.000 0.828 1248 D CB -0.068 40.746 40.800 0.023 0.000 0.974 1248 D HN 0.145 nan 8.370 nan 0.000 0.498 1249 T N -0.176 114.391 114.554 0.021 0.000 2.855 1249 T HA 0.638 4.989 4.350 0.002 0.000 0.281 1249 T C 0.528 175.230 174.700 0.004 0.000 1.007 1249 T CA -0.722 61.379 62.100 0.001 0.000 1.009 1249 T CB 2.356 71.215 68.868 -0.014 0.000 0.983 1249 T HN 0.031 nan 8.240 nan 0.000 0.455 1250 G N 0.716 109.533 108.800 0.028 0.000 2.667 1250 G HA2 0.785 4.746 3.960 0.002 0.000 0.310 1250 G HA3 0.785 4.746 3.960 0.002 0.000 0.310 1250 G C -1.407 173.535 174.900 0.070 0.000 1.259 1250 G CA -0.697 44.452 45.100 0.081 0.000 1.019 1250 G HN 0.788 nan 8.290 nan 0.000 0.496 1251 I N 0.409 121.056 120.570 0.130 0.000 2.533 1251 I HA 0.424 4.595 4.170 0.002 0.000 0.290 1251 I C 0.359 176.534 176.117 0.097 0.000 1.056 1251 I CA -0.782 60.578 61.300 0.099 0.000 1.057 1251 I CB 2.116 40.183 38.000 0.111 0.000 1.240 1251 I HN 0.641 nan 8.210 nan 0.000 0.423 1252 S N 3.842 119.580 115.700 0.062 0.000 2.601 1252 S HA 0.170 4.641 4.470 0.002 0.000 0.271 1252 S C 1.218 175.850 174.600 0.053 0.000 1.305 1252 S CA 0.064 58.294 58.200 0.050 0.000 1.022 1252 S CB 1.625 64.845 63.200 0.032 0.000 0.940 1252 S HN 0.779 nan 8.310 nan 0.000 0.525 1253 S N 2.349 118.075 115.700 0.043 0.000 2.383 1253 S HA -0.195 4.276 4.470 0.002 0.000 0.229 1253 S C 1.634 176.260 174.600 0.044 0.000 1.030 1253 S CA 1.143 59.369 58.200 0.043 0.000 1.002 1253 S CB -0.696 62.521 63.200 0.029 0.000 0.829 1253 S HN 0.797 nan 8.310 nan 0.000 0.467 1254 K N 1.402 121.823 120.400 0.035 0.000 2.160 1254 K HA -0.051 4.271 4.320 0.002 0.000 0.206 1254 K C 2.434 179.057 176.600 0.039 0.000 1.047 1254 K CA 1.267 57.574 56.287 0.033 0.000 0.930 1254 K CB -0.493 32.021 32.500 0.024 0.000 0.720 1254 K HN 0.537 nan 8.250 nan 0.000 0.450 1255 A N 0.848 123.694 122.820 0.042 0.000 1.854 1255 A HA -0.157 4.165 4.320 0.002 0.000 0.214 1255 A C 2.033 179.657 177.584 0.067 0.000 1.192 1255 A CA 1.246 53.310 52.037 0.045 0.000 0.611 1255 A CB -0.412 18.612 19.000 0.040 0.000 0.832 1255 A HN 0.239 nan 8.150 nan 0.000 0.442 1256 M N 0.400 120.049 119.600 0.081 0.000 2.144 1256 M HA -0.122 4.359 4.480 0.002 0.000 0.260 1256 M C 2.215 178.578 176.300 0.104 0.000 1.067 1256 M CA 2.070 57.435 55.300 0.107 0.000 1.095 1256 M CB -0.742 31.926 32.600 0.113 0.000 1.365 1256 M HN 0.429 nan 8.290 nan 0.000 0.406 1257 S N -0.134 115.614 115.700 0.081 0.000 2.348 1257 S HA -0.123 4.348 4.470 0.002 0.000 0.221 1257 S C 1.957 176.612 174.600 0.091 0.000 1.033 1257 S CA 1.692 59.939 58.200 0.079 0.000 1.010 1257 S CB -0.485 62.750 63.200 0.058 0.000 0.891 1257 S HN 0.603 nan 8.310 nan 0.000 0.442 1258 I N 1.261 121.879 120.570 0.080 0.000 2.248 1258 I HA -0.211 3.960 4.170 0.002 0.000 0.248 1258 I C 2.498 178.697 176.117 0.137 0.000 1.107 1258 I CA 1.081 62.434 61.300 0.088 0.000 1.373 1258 I CB -0.291 37.741 38.000 0.053 0.000 1.055 1258 I HN 0.366 nan 8.210 nan 0.000 0.418 1259 M N 0.056 119.739 119.600 0.139 0.000 2.159 1259 M HA -0.210 4.272 4.480 0.002 0.000 0.263 1259 M C 2.041 178.475 176.300 0.224 0.000 1.063 1259 M CA 1.674 57.095 55.300 0.202 0.000 1.110 1259 M CB -1.612 31.090 32.600 0.170 0.000 1.374 1259 M HN 0.221 nan 8.290 nan 0.000 0.411 1260 N N 0.017 118.826 118.700 0.182 0.000 2.120 1260 N HA -0.091 4.650 4.740 0.002 0.000 0.188 1260 N C 1.577 177.178 175.510 0.151 0.000 1.024 1260 N CA 1.761 54.925 53.050 0.191 0.000 0.852 1260 N CB 0.011 38.607 38.487 0.181 0.000 1.003 1260 N HN 0.206 nan 8.380 nan 0.000 0.424 1261 S N -0.127 115.658 115.700 0.142 0.000 2.359 1261 S HA -0.127 4.344 4.470 0.002 0.000 0.224 1261 S C 1.583 176.264 174.600 0.135 0.000 1.035 1261 S CA 1.056 59.329 58.200 0.121 0.000 1.018 1261 S CB -0.650 62.620 63.200 0.117 0.000 0.876 1261 S HN 0.477 nan 8.310 nan 0.000 0.448 1262 F N 3.072 123.031 119.950 0.015 0.000 2.025 1262 F HA -0.214 4.314 4.527 0.003 0.000 0.297 1262 F C 2.202 177.985 175.800 -0.028 0.000 1.132 1262 F CA 1.365 59.365 58.000 -0.001 0.000 1.191 1262 F CB -1.105 37.894 39.000 -0.003 0.000 0.963 1262 F HN -0.014 nan 8.300 nan 0.000 0.481 1263 V N 1.407 121.063 119.914 -0.430 0.000 2.250 1263 V HA -0.423 3.698 4.120 0.002 0.000 0.250 1263 V C 2.423 178.266 176.094 -0.419 0.000 1.060 1263 V CA 2.423 64.343 62.300 -0.634 0.000 1.030 1263 V CB -0.978 30.428 31.823 -0.694 0.000 0.643 1263 V HN 0.458 nan 8.190 nan 0.000 0.445 1264 N N -0.216 118.362 118.700 -0.204 0.000 2.166 1264 N HA -0.187 4.554 4.740 0.002 0.000 0.186 1264 N C 1.676 177.186 175.510 0.001 0.000 1.019 1264 N CA 1.767 54.785 53.050 -0.053 0.000 0.856 1264 N CB -0.363 38.136 38.487 0.021 0.000 0.993 1264 N HN 0.617 nan 8.380 nan 0.000 0.426 1265 D N 0.859 121.232 120.400 -0.045 0.000 2.078 1265 D HA -0.089 4.552 4.640 0.002 0.000 0.193 1265 D C 2.010 178.282 176.300 -0.047 0.000 0.990 1265 D CA 0.775 54.768 54.000 -0.011 0.000 0.827 1265 D CB -0.165 40.650 40.800 0.026 0.000 0.975 1265 D HN -0.100 nan 8.370 nan 0.000 0.451 1266 V N 0.439 120.241 119.914 -0.188 0.000 2.324 1266 V HA -0.249 3.872 4.120 0.002 0.000 0.250 1266 V C 2.329 178.358 176.094 -0.109 0.000 1.060 1266 V CA 1.966 64.144 62.300 -0.203 0.000 1.042 1266 V CB -0.829 30.725 31.823 -0.448 0.000 0.650 1266 V HN 0.263 nan 8.190 nan 0.000 0.450 1267 F N 1.174 120.991 119.950 -0.221 0.000 2.069 1267 F HA -0.248 4.280 4.527 0.001 0.000 0.298 1267 F C 2.420 178.163 175.800 -0.094 0.000 1.113 1267 F CA 2.381 60.290 58.000 -0.151 0.000 1.214 1267 F CB -0.139 38.782 39.000 -0.132 0.000 0.978 1267 F HN 0.189 nan 8.300 nan 0.000 0.474 1268 E N -0.224 120.106 120.200 0.217 0.000 2.150 1268 E HA -0.167 4.184 4.350 0.002 0.000 0.193 1268 E C 2.249 178.833 176.600 -0.026 0.000 0.985 1268 E CA 1.049 57.524 56.400 0.125 0.000 0.814 1268 E CB -0.111 29.666 29.700 0.128 0.000 0.752 1268 E HN 0.424 nan 8.360 nan 0.000 0.466 1269 R N 0.329 120.805 120.500 -0.041 0.000 2.075 1269 R HA -0.057 4.284 4.340 0.002 0.000 0.232 1269 R C 2.374 178.611 176.300 -0.106 0.000 1.126 1269 R CA 1.013 57.079 56.100 -0.057 0.000 0.963 1269 R CB -0.365 29.911 30.300 -0.040 0.000 0.858 1269 R HN 0.227 nan 8.270 nan 0.000 0.435 1270 I N 0.949 121.422 120.570 -0.161 0.000 2.202 1270 I HA -0.229 3.942 4.170 0.002 0.000 0.242 1270 I C 2.661 178.640 176.117 -0.231 0.000 1.091 1270 I CA 1.192 62.377 61.300 -0.192 0.000 1.368 1270 I CB -0.440 37.423 38.000 -0.228 0.000 1.058 1270 I HN 0.152 nan 8.210 nan 0.000 0.410 1271 A N 0.858 123.475 122.820 -0.338 0.000 1.940 1271 A HA -0.156 4.166 4.320 0.002 0.000 0.219 1271 A C 2.395 179.872 177.584 -0.178 0.000 1.176 1271 A CA 1.986 53.832 52.037 -0.318 0.000 0.631 1271 A CB -1.380 17.365 19.000 -0.425 0.000 0.814 1271 A HN 0.486 nan 8.150 nan 0.000 0.446 1272 G N -0.862 107.855 108.800 -0.138 0.000 2.404 1272 G HA2 -0.163 3.798 3.960 0.002 0.000 0.215 1272 G HA3 -0.163 3.798 3.960 0.002 0.000 0.215 1272 G C 1.455 176.277 174.900 -0.130 0.000 1.174 1272 G CA 0.854 45.889 45.100 -0.108 0.000 0.780 1272 G HN 0.452 nan 8.290 nan 0.000 0.537 1273 E N 0.804 120.935 120.200 -0.116 0.000 2.106 1273 E HA -0.038 4.314 4.350 0.002 0.000 0.192 1273 E C 2.920 179.433 176.600 -0.145 0.000 0.984 1273 E CA 0.907 57.242 56.400 -0.109 0.000 0.806 1273 E CB -0.331 29.325 29.700 -0.074 0.000 0.750 1273 E HN 0.338 nan 8.360 nan 0.000 0.458 1274 A N 0.926 123.661 122.820 -0.143 0.000 1.858 1274 A HA -0.207 4.114 4.320 0.002 0.000 0.216 1274 A C 2.437 179.926 177.584 -0.157 0.000 1.190 1274 A CA 2.004 53.959 52.037 -0.137 0.000 0.617 1274 A CB -0.904 18.015 19.000 -0.135 0.000 0.827 1274 A HN 0.264 nan 8.150 nan 0.000 0.443 1275 S N -0.601 115.006 115.700 -0.156 0.000 2.389 1275 S HA -0.308 4.163 4.470 0.002 0.000 0.229 1275 S C 2.203 176.577 174.600 -0.376 0.000 1.048 1275 S CA 2.116 60.218 58.200 -0.163 0.000 1.117 1275 S CB -0.390 62.719 63.200 -0.152 0.000 1.020 1275 S HN 0.612 nan 8.310 nan 0.000 0.430 1276 R N -0.065 120.133 120.500 -0.503 0.000 2.094 1276 R HA -0.116 4.225 4.340 0.002 0.000 0.239 1276 R C 2.335 177.951 176.300 -1.139 0.000 1.137 1276 R CA 1.655 57.211 56.100 -0.908 0.000 0.943 1276 R CB -0.773 29.083 30.300 -0.740 0.000 0.850 1276 R HN 0.354 nan 8.270 nan 0.000 0.433 1277 L N 0.808 121.664 121.223 -0.611 0.000 1.978 1277 L HA -0.266 4.075 4.340 0.002 0.000 0.218 1277 L C 2.334 179.093 176.870 -0.186 0.000 1.075 1277 L CA 2.277 56.945 54.840 -0.286 0.000 0.767 1277 L CB -1.038 40.950 42.059 -0.117 0.000 0.890 1277 L HN 0.242 nan 8.230 nan 0.000 0.434 1278 A N -0.742 121.997 122.820 -0.134 0.000 1.892 1278 A HA -0.279 4.042 4.320 0.002 0.000 0.218 1278 A C 1.972 179.600 177.584 0.073 0.000 1.188 1278 A CA 2.113 54.145 52.037 -0.009 0.000 0.631 1278 A CB -1.273 17.750 19.000 0.038 0.000 0.822 1278 A HN 0.855 nan 8.150 nan 0.000 0.447 1279 H N -4.633 114.322 119.070 -0.192 0.000 2.551 1279 H HA 0.305 4.863 4.556 0.002 0.000 0.271 1279 H C 1.206 176.528 175.328 -0.011 0.000 0.984 1279 H CA 0.044 56.030 56.048 -0.102 0.000 1.164 1279 H CB -0.392 29.331 29.762 -0.065 0.000 1.437 1279 H HN 0.601 nan 8.280 nan 0.000 0.550 1280 Y N 1.083 121.415 120.300 0.052 0.000 2.616 1280 Y HA 0.009 4.561 4.550 0.003 0.000 0.296 1280 Y C 1.083 177.005 175.900 0.035 0.000 1.154 1280 Y CA -0.119 57.996 58.100 0.025 0.000 1.325 1280 Y CB 0.181 38.639 38.460 -0.005 0.000 1.007 1280 Y HN 0.426 nan 8.280 nan 0.000 0.542 1281 N N 0.362 119.170 118.700 0.181 0.000 2.235 1281 N HA 0.045 4.787 4.740 0.002 0.000 0.231 1281 N C -0.423 175.135 175.510 0.079 0.000 1.177 1281 N CA 0.105 53.223 53.050 0.114 0.000 0.874 1281 N CB 0.417 38.953 38.487 0.083 0.000 1.097 1281 N HN 0.208 nan 8.380 nan 0.000 0.518 1282 K N 1.027 121.481 120.400 0.090 0.000 3.148 1282 K HA -0.184 4.137 4.320 0.002 0.000 0.267 1282 K C -0.563 176.050 176.600 0.022 0.000 0.996 1282 K CA 0.685 57.001 56.287 0.050 0.000 0.737 1282 K CB -0.765 31.759 32.500 0.040 0.000 1.308 1282 K HN 0.165 nan 8.250 nan 0.000 0.470 1283 R N 0.052 120.565 120.500 0.022 0.000 2.589 1283 R HA 0.222 4.563 4.340 0.002 0.000 0.293 1283 R C 1.044 177.324 176.300 -0.034 0.000 0.963 1283 R CA -0.360 55.740 56.100 0.000 0.000 0.905 1283 R CB 1.620 31.927 30.300 0.011 0.000 1.144 1283 R HN 0.240 nan 8.270 nan 0.000 0.459 1284 S N -0.913 114.759 115.700 -0.047 0.000 2.540 1284 S HA 0.079 4.550 4.470 0.002 0.000 0.218 1284 S C 0.401 174.970 174.600 -0.052 0.000 0.977 1284 S CA -0.251 57.902 58.200 -0.079 0.000 0.918 1284 S CB 0.325 63.483 63.200 -0.071 0.000 0.806 1284 S HN 0.540 nan 8.310 nan 0.000 0.496 1285 T N 2.034 116.570 114.554 -0.029 0.000 2.863 1285 T HA 0.615 4.967 4.350 0.002 0.000 0.285 1285 T C -0.489 174.200 174.700 -0.018 0.000 1.009 1285 T CA -0.588 61.499 62.100 -0.022 0.000 0.989 1285 T CB 1.660 70.517 68.868 -0.018 0.000 1.004 1285 T HN 0.146 nan 8.240 nan 0.000 0.455 1286 I N 3.616 124.172 120.570 -0.023 0.000 2.297 1286 I HA 0.299 4.470 4.170 0.002 0.000 0.291 1286 I C 1.238 177.333 176.117 -0.037 0.000 1.033 1286 I CA -0.364 60.916 61.300 -0.033 0.000 1.253 1286 I CB 0.920 38.893 38.000 -0.046 0.000 1.396 1286 I HN 0.833 nan 8.210 nan 0.000 0.476 1287 T N 0.867 115.401 114.554 -0.034 0.000 2.893 1287 T HA 0.204 4.555 4.350 0.002 0.000 0.281 1287 T C 1.356 176.030 174.700 -0.044 0.000 1.027 1287 T CA 0.061 62.142 62.100 -0.033 0.000 0.953 1287 T CB 1.239 70.095 68.868 -0.020 0.000 1.434 1287 T HN 0.512 nan 8.240 nan 0.000 0.597 1288 S N -0.499 115.178 115.700 -0.038 0.000 2.423 1288 S HA -0.111 4.361 4.470 0.002 0.000 0.231 1288 S C 2.117 176.694 174.600 -0.038 0.000 1.014 1288 S CA 0.796 58.969 58.200 -0.044 0.000 0.965 1288 S CB -0.720 62.459 63.200 -0.035 0.000 0.785 1288 S HN 0.744 nan 8.310 nan 0.000 0.495 1289 R N 1.272 121.755 120.500 -0.028 0.000 2.092 1289 R HA -0.080 4.261 4.340 0.002 0.000 0.231 1289 R C 2.007 178.289 176.300 -0.029 0.000 1.119 1289 R CA 1.603 57.690 56.100 -0.023 0.000 0.970 1289 R CB -0.135 30.157 30.300 -0.013 0.000 0.864 1289 R HN 0.469 nan 8.270 nan 0.000 0.440 1290 E N 0.983 121.161 120.200 -0.037 0.000 2.015 1290 E HA -0.181 4.170 4.350 0.002 0.000 0.191 1290 E C 2.099 178.662 176.600 -0.061 0.000 0.991 1290 E CA 0.802 57.174 56.400 -0.046 0.000 0.802 1290 E CB -0.427 29.242 29.700 -0.053 0.000 0.759 1290 E HN 0.312 nan 8.360 nan 0.000 0.447 1291 I N 1.601 122.126 120.570 -0.075 0.000 2.229 1291 I HA -0.303 3.868 4.170 0.002 0.000 0.250 1291 I C 2.525 178.599 176.117 -0.071 0.000 1.096 1291 I CA 1.501 62.746 61.300 -0.092 0.000 1.358 1291 I CB -1.015 36.925 38.000 -0.101 0.000 1.047 1291 I HN 0.252 nan 8.210 nan 0.000 0.422 1292 Q N 0.182 119.950 119.800 -0.053 0.000 2.096 1292 Q HA -0.137 4.205 4.340 0.002 0.000 0.197 1292 Q C 2.139 178.119 176.000 -0.034 0.000 0.964 1292 Q CA 1.926 57.705 55.803 -0.040 0.000 0.838 1292 Q CB 0.160 28.880 28.738 -0.030 0.000 0.906 1292 Q HN 0.478 nan 8.270 nan 0.000 0.444 1293 T N 0.756 115.292 114.554 -0.030 0.000 2.746 1293 T HA -0.127 4.225 4.350 0.002 0.000 0.267 1293 T C 1.826 176.509 174.700 -0.028 0.000 1.039 1293 T CA 1.191 63.278 62.100 -0.021 0.000 1.142 1293 T CB -0.370 68.491 68.868 -0.013 0.000 0.866 1293 T HN 0.415 nan 8.240 nan 0.000 0.444 1294 A N 0.961 123.755 122.820 -0.044 0.000 1.940 1294 A HA -0.072 4.249 4.320 0.002 0.000 0.219 1294 A C 2.575 180.131 177.584 -0.047 0.000 1.176 1294 A CA 1.307 53.312 52.037 -0.052 0.000 0.631 1294 A CB -1.091 17.860 19.000 -0.082 0.000 0.814 1294 A HN 0.361 nan 8.150 nan 0.000 0.446 1295 V N -0.611 119.274 119.914 -0.048 0.000 2.515 1295 V HA -0.219 3.903 4.120 0.002 0.000 0.250 1295 V C 2.648 178.727 176.094 -0.024 0.000 1.058 1295 V CA 2.250 64.526 62.300 -0.040 0.000 1.064 1295 V CB -0.662 31.137 31.823 -0.040 0.000 0.675 1295 V HN 0.553 nan 8.190 nan 0.000 0.461 1296 R N -0.835 119.652 120.500 -0.022 0.000 2.093 1296 R HA 0.066 4.408 4.340 0.002 0.000 0.224 1296 R C 2.198 178.492 176.300 -0.010 0.000 1.101 1296 R CA 0.984 57.075 56.100 -0.015 0.000 0.979 1296 R CB -0.190 30.102 30.300 -0.014 0.000 0.877 1296 R HN 0.390 nan 8.270 nan 0.000 0.441 1297 L N 0.253 121.470 121.223 -0.010 0.000 2.201 1297 L HA -0.139 4.202 4.340 0.002 0.000 0.212 1297 L C 1.998 178.866 176.870 -0.003 0.000 1.105 1297 L CA 0.600 55.438 54.840 -0.003 0.000 0.775 1297 L CB -0.125 41.935 42.059 0.002 0.000 0.913 1297 L HN 0.219 nan 8.230 nan 0.000 0.440 1298 L N -0.977 120.240 121.223 -0.010 0.000 2.316 1298 L HA 0.199 4.540 4.340 0.002 0.000 0.207 1298 L C 0.784 177.657 176.870 0.005 0.000 1.070 1298 L CA 0.978 55.814 54.840 -0.005 0.000 0.820 1298 L CB 0.187 42.235 42.059 -0.018 0.000 0.992 1298 L HN -0.071 nan 8.230 nan 0.000 0.466 1299 L N 0.423 121.650 121.223 0.005 0.000 2.399 1299 L HA 0.408 4.750 4.340 0.002 0.000 0.265 1299 L C -1.783 175.098 176.870 0.019 0.000 1.089 1299 L CA -2.104 52.748 54.840 0.019 0.000 0.802 1299 L CB -0.202 41.871 42.059 0.024 0.000 1.180 1299 L HN -0.068 nan 8.230 nan 0.000 0.454 1300 P HA 0.033 nan 4.420 nan 0.000 0.272 1300 P C 0.628 177.939 177.300 0.018 0.000 1.254 1300 P CA -0.068 63.045 63.100 0.022 0.000 0.795 1300 P CB 0.485 32.201 31.700 0.028 0.000 1.022 1301 G N 0.280 109.087 108.800 0.012 0.000 2.587 1301 G HA2 -0.306 3.655 3.960 0.002 0.000 0.217 1301 G HA3 -0.306 3.655 3.960 0.002 0.000 0.217 1301 G C 1.451 176.352 174.900 0.002 0.000 1.240 1301 G CA 1.047 46.149 45.100 0.002 0.000 0.794 1301 G HN 0.523 nan 8.290 nan 0.000 0.580 1302 E N 0.119 120.334 120.200 0.024 0.000 2.106 1302 E HA 0.049 4.400 4.350 0.002 0.000 0.192 1302 E C 2.572 179.227 176.600 0.091 0.000 0.984 1302 E CA 0.439 56.866 56.400 0.044 0.000 0.806 1302 E CB -0.400 29.359 29.700 0.099 0.000 0.750 1302 E HN 0.430 nan 8.360 nan 0.000 0.458 1303 L N -0.452 120.826 121.223 0.093 0.000 2.131 1303 L HA -0.162 4.179 4.340 0.002 0.000 0.210 1303 L C 2.242 179.160 176.870 0.080 0.000 1.092 1303 L CA 1.094 56.000 54.840 0.110 0.000 0.759 1303 L CB -0.337 41.770 42.059 0.081 0.000 0.903 1303 L HN 0.239 nan 8.230 nan 0.000 0.435 1304 A N -0.312 122.528 122.820 0.032 0.000 1.874 1304 A HA -0.189 4.132 4.320 0.002 0.000 0.214 1304 A C 2.340 179.907 177.584 -0.028 0.000 1.189 1304 A CA 1.292 53.332 52.037 0.006 0.000 0.615 1304 A CB -0.361 18.636 19.000 -0.004 0.000 0.830 1304 A HN 0.271 nan 8.150 nan 0.000 0.443 1305 K N -0.724 119.628 120.400 -0.080 0.000 2.089 1305 K HA -0.289 4.032 4.320 0.002 0.000 0.210 1305 K C 1.753 178.215 176.600 -0.230 0.000 1.048 1305 K CA 2.226 58.404 56.287 -0.181 0.000 0.926 1305 K CB -0.333 32.004 32.500 -0.271 0.000 0.714 1305 K HN 0.718 nan 8.250 nan 0.000 0.448 1306 H N -0.968 118.104 119.070 0.003 0.000 2.448 1306 H HA 0.094 4.651 4.556 0.002 0.000 0.292 1306 H C 1.943 177.273 175.328 0.002 0.000 1.035 1306 H CA 0.928 56.978 56.048 0.004 0.000 1.349 1306 H CB 0.179 29.945 29.762 0.006 0.000 1.425 1306 H HN 0.381 nan 8.280 nan 0.000 0.539 1307 A N 0.510 123.388 122.820 0.096 0.000 1.873 1307 A HA -0.136 4.185 4.320 0.002 0.000 0.215 1307 A C 2.465 180.064 177.584 0.024 0.000 1.186 1307 A CA 1.515 53.583 52.037 0.052 0.000 0.616 1307 A CB -0.855 18.162 19.000 0.028 0.000 0.823 1307 A HN 0.213 nan 8.150 nan 0.000 0.442 1308 V N -0.297 119.620 119.914 0.005 0.000 2.282 1308 V HA -0.278 3.843 4.120 0.002 0.000 0.249 1308 V C 2.756 178.851 176.094 0.001 0.000 1.057 1308 V CA 2.410 64.705 62.300 -0.008 0.000 1.032 1308 V CB -1.108 30.702 31.823 -0.022 0.000 0.645 1308 V HN 0.624 nan 8.190 nan 0.000 0.447 1309 S N -0.690 115.015 115.700 0.008 0.000 2.378 1309 S HA -0.251 4.220 4.470 0.002 0.000 0.221 1309 S C 2.049 176.669 174.600 0.034 0.000 1.037 1309 S CA 1.900 60.114 58.200 0.024 0.000 1.069 1309 S CB -0.370 62.861 63.200 0.052 0.000 1.006 1309 S HN 0.680 nan 8.310 nan 0.000 0.423 1310 E N 0.076 120.305 120.200 0.047 0.000 2.130 1310 E HA -0.134 4.217 4.350 0.002 0.000 0.196 1310 E C 2.162 178.774 176.600 0.021 0.000 0.998 1310 E CA 1.159 57.581 56.400 0.036 0.000 0.806 1310 E CB -0.685 29.038 29.700 0.038 0.000 0.738 1310 E HN 0.643 nan 8.360 nan 0.000 0.459 1311 G N 0.901 109.707 108.800 0.011 0.000 2.404 1311 G HA2 -0.235 3.726 3.960 0.002 0.000 0.215 1311 G HA3 -0.235 3.726 3.960 0.002 0.000 0.215 1311 G C 1.689 176.590 174.900 0.000 0.000 1.174 1311 G CA 1.323 46.420 45.100 -0.004 0.000 0.780 1311 G HN 0.201 nan 8.290 nan 0.000 0.537 1312 T N 0.598 115.155 114.554 0.004 0.000 2.684 1312 T HA -0.115 4.236 4.350 0.002 0.000 0.267 1312 T C 2.190 176.902 174.700 0.020 0.000 1.036 1312 T CA 1.570 63.676 62.100 0.009 0.000 1.148 1312 T CB -0.190 68.683 68.868 0.008 0.000 0.863 1312 T HN 0.391 nan 8.240 nan 0.000 0.436 1313 K N 1.193 121.606 120.400 0.023 0.000 2.034 1313 K HA -0.187 4.134 4.320 0.002 0.000 0.214 1313 K C 2.511 179.135 176.600 0.039 0.000 1.051 1313 K CA 1.606 57.911 56.287 0.030 0.000 0.931 1313 K CB -0.433 32.085 32.500 0.030 0.000 0.715 1313 K HN 0.293 nan 8.250 nan 0.000 0.446 1314 A N 0.566 123.408 122.820 0.036 0.000 1.877 1314 A HA -0.128 4.193 4.320 0.002 0.000 0.216 1314 A C 2.298 179.926 177.584 0.073 0.000 1.186 1314 A CA 1.835 53.900 52.037 0.047 0.000 0.620 1314 A CB -0.798 18.216 19.000 0.024 0.000 0.822 1314 A HN 0.205 nan 8.150 nan 0.000 0.443 1315 V N -0.083 119.859 119.914 0.048 0.000 2.231 1315 V HA -0.298 3.823 4.120 0.002 0.000 0.248 1315 V C 2.775 178.944 176.094 0.125 0.000 1.054 1315 V CA 2.679 65.023 62.300 0.074 0.000 1.015 1315 V CB -1.461 30.380 31.823 0.030 0.000 0.638 1315 V HN 0.645 nan 8.190 nan 0.000 0.444 1316 T N -0.027 114.573 114.554 0.076 0.000 2.624 1316 T HA -0.362 3.989 4.350 0.002 0.000 0.268 1316 T C 1.909 176.652 174.700 0.072 0.000 1.041 1316 T CA 2.352 64.490 62.100 0.064 0.000 1.159 1316 T CB -0.377 68.516 68.868 0.041 0.000 0.863 1316 T HN 0.552 nan 8.240 nan 0.000 0.434 1317 K N 0.025 120.471 120.400 0.076 0.000 2.103 1317 K HA -0.183 4.139 4.320 0.002 0.000 0.207 1317 K C 2.177 178.833 176.600 0.094 0.000 1.048 1317 K CA 1.343 57.672 56.287 0.070 0.000 0.930 1317 K CB -0.469 32.072 32.500 0.067 0.000 0.716 1317 K HN 0.460 nan 8.250 nan 0.000 0.444 1318 Y N 1.334 121.638 120.300 0.008 0.000 2.181 1318 Y HA -0.173 4.378 4.550 0.001 0.000 0.288 1318 Y C 2.011 177.915 175.900 0.006 0.000 1.146 1318 Y CA 2.178 60.283 58.100 0.008 0.000 1.164 1318 Y CB -0.476 37.989 38.460 0.007 0.000 0.982 1318 Y HN 0.087 nan 8.280 nan 0.000 0.515 1319 T N -0.461 114.139 114.554 0.077 0.000 2.737 1319 T HA -0.178 4.173 4.350 0.002 0.000 0.265 1319 T C 1.942 176.597 174.700 -0.075 0.000 1.038 1319 T CA 1.771 63.860 62.100 -0.018 0.000 1.144 1319 T CB -0.671 68.238 68.868 0.069 0.000 0.866 1319 T HN 0.535 nan 8.240 nan 0.000 0.434 1320 S N 1.017 116.698 115.700 -0.033 0.000 2.641 1320 S HA 0.333 4.804 4.470 0.002 0.000 0.239 1320 S C 0.555 175.120 174.600 -0.057 0.000 0.972 1320 S CA 0.056 58.237 58.200 -0.032 0.000 0.954 1320 S CB -0.471 62.724 63.200 -0.008 0.000 0.767 1320 S HN 0.507 nan 8.310 nan 0.000 0.539 1321 A N 0.648 123.404 122.820 -0.108 0.000 2.354 1321 A HA 0.781 5.103 4.320 0.002 0.000 0.321 1321 A C 0.060 177.553 177.584 -0.150 0.000 1.125 1321 A CA -0.622 51.345 52.037 -0.117 0.000 0.799 1321 A CB 0.953 19.882 19.000 -0.119 0.000 1.293 1321 A HN 0.544 nan 8.150 nan 0.000 0.452 1322 K N 0.000 120.335 120.400 -0.108 0.000 2.780 1322 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1322 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 1322 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543