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 2nqb_1_D DATA FIRST_RESID 1228 DATA SEQUENCE RKRKESYAIY IYTVLKQVHP DTGISSKAMS IMNSFVNDIF ERIAAEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSSK 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 1228 R HA 0.000 nan 4.340 nan 0.000 0.208 1228 R C 0.000 176.292 176.300 -0.013 0.000 0.893 1228 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 1228 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 1229 K N 2.200 122.590 120.400 -0.015 0.000 2.687 1229 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 1229 K C -1.316 175.272 176.600 -0.020 0.000 0.994 1229 K CA -0.606 55.672 56.287 -0.016 0.000 0.913 1229 K CB 2.621 35.112 32.500 -0.015 0.000 1.202 1229 K HN 0.478 nan 8.250 nan 0.000 0.460 1230 R N 3.215 123.701 120.500 -0.022 0.000 2.480 1230 R HA 0.314 4.654 4.340 -0.000 0.000 0.306 1230 R C -1.281 174.999 176.300 -0.032 0.000 0.958 1230 R CA -0.705 55.379 56.100 -0.028 0.000 0.861 1230 R CB 1.104 31.387 30.300 -0.027 0.000 1.171 1230 R HN 0.542 nan 8.270 nan 0.000 0.445 1231 K N 3.104 123.481 120.400 -0.037 0.000 2.463 1231 K HA 0.336 4.656 4.320 -0.000 0.000 0.255 1231 K C -1.019 175.545 176.600 -0.060 0.000 0.942 1231 K CA -0.855 55.405 56.287 -0.044 0.000 0.814 1231 K CB 2.334 34.813 32.500 -0.035 0.000 1.122 1231 K HN 0.492 nan 8.250 nan 0.000 0.425 1232 E N 1.446 121.597 120.200 -0.082 0.000 2.371 1232 E HA 0.229 4.579 4.350 -0.000 0.000 0.257 1232 E C -0.360 176.151 176.600 -0.150 0.000 1.134 1232 E CA -0.384 55.946 56.400 -0.116 0.000 0.919 1232 E CB 1.244 30.853 29.700 -0.151 0.000 1.025 1232 E HN 0.789 nan 8.360 nan 0.000 0.438 1233 S N 0.278 115.869 115.700 -0.182 0.000 2.595 1233 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 1233 S C -0.871 173.631 174.600 -0.165 0.000 1.145 1233 S CA -0.779 57.310 58.200 -0.186 0.000 0.825 1233 S CB 0.112 63.285 63.200 -0.045 0.000 1.107 1233 S HN 0.534 nan 8.310 nan 0.000 0.461 1234 Y N 1.188 121.569 120.300 0.135 0.000 2.471 1234 Y HA 0.380 4.930 4.550 0.000 0.000 0.286 1234 Y C 2.462 178.492 175.900 0.217 0.000 1.188 1234 Y CA 0.205 58.471 58.100 0.277 0.000 1.286 1234 Y CB -0.400 38.166 38.460 0.176 0.000 1.072 1234 Y HN 0.868 nan 8.280 nan 0.000 0.517 1235 A N 1.472 124.408 122.820 0.194 0.000 1.896 1235 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 1235 A C 2.176 179.801 177.584 0.069 0.000 1.206 1235 A CA 2.474 54.582 52.037 0.118 0.000 0.647 1235 A CB -1.132 17.892 19.000 0.040 0.000 0.828 1235 A HN 0.679 nan 8.150 nan 0.000 0.455 1236 I N -4.080 116.424 120.570 -0.110 0.000 2.394 1236 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 1236 I C 2.266 178.284 176.117 -0.165 0.000 1.136 1236 I CA 1.647 62.827 61.300 -0.201 0.000 1.425 1236 I CB -0.623 37.135 38.000 -0.404 0.000 1.079 1236 I HN 0.358 nan 8.210 nan 0.000 0.425 1237 Y N 1.396 121.783 120.300 0.146 0.000 2.286 1237 Y HA 0.065 4.615 4.550 -0.000 0.000 0.293 1237 Y C 2.509 178.488 175.900 0.132 0.000 1.124 1237 Y CA 0.963 59.145 58.100 0.136 0.000 1.178 1237 Y CB -0.458 38.095 38.460 0.155 0.000 1.010 1237 Y HN 0.067 nan 8.280 nan 0.000 0.536 1238 I N -1.138 119.606 120.570 0.290 0.000 2.226 1238 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 1238 I C 2.191 178.408 176.117 0.166 0.000 1.100 1238 I CA 1.502 62.930 61.300 0.213 0.000 1.374 1238 I CB -0.424 37.706 38.000 0.217 0.000 1.057 1238 I HN 0.185 nan 8.210 nan 0.000 0.413 1239 Y N 1.693 122.030 120.300 0.062 0.000 2.165 1239 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 1239 Y C 2.740 178.662 175.900 0.036 0.000 1.155 1239 Y CA 2.165 60.286 58.100 0.035 0.000 1.164 1239 Y CB -0.586 37.875 38.460 0.002 0.000 0.978 1239 Y HN 0.095 nan 8.280 nan 0.000 0.513 1240 T N -0.627 113.976 114.554 0.081 0.000 2.708 1240 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 1240 T C 2.067 176.752 174.700 -0.025 0.000 1.037 1240 T CA 1.806 63.920 62.100 0.024 0.000 1.146 1240 T CB -0.791 68.131 68.868 0.089 0.000 0.865 1240 T HN 0.182 nan 8.240 nan 0.000 0.435 1241 V N 1.689 121.616 119.914 0.020 0.000 2.407 1241 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 1241 V C 2.385 178.450 176.094 -0.048 0.000 1.055 1241 V CA 1.221 63.523 62.300 0.003 0.000 1.049 1241 V CB -0.744 31.105 31.823 0.043 0.000 0.662 1241 V HN 0.331 nan 8.190 nan 0.000 0.455 1242 L N 0.281 121.455 121.223 -0.081 0.000 2.017 1242 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 1242 L C 2.360 179.145 176.870 -0.141 0.000 1.073 1242 L CA 1.983 56.761 54.840 -0.104 0.000 0.745 1242 L CB -0.771 41.195 42.059 -0.155 0.000 0.894 1242 L HN 0.106 nan 8.230 nan 0.000 0.432 1243 K N -0.136 120.123 120.400 -0.234 0.000 2.209 1243 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 1243 K C 2.073 178.615 176.600 -0.098 0.000 1.048 1243 K CA 1.308 57.488 56.287 -0.180 0.000 0.940 1243 K CB -0.317 32.059 32.500 -0.208 0.000 0.729 1243 K HN 0.619 nan 8.250 nan 0.000 0.451 1244 Q N 0.198 119.945 119.800 -0.088 0.000 2.172 1244 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 1244 Q C 2.053 177.989 176.000 -0.107 0.000 0.964 1244 Q CA 1.422 57.181 55.803 -0.072 0.000 0.855 1244 Q CB 0.070 28.777 28.738 -0.052 0.000 0.918 1244 Q HN 0.271 nan 8.270 nan 0.000 0.444 1245 V N -3.310 116.512 119.914 -0.153 0.000 2.825 1245 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 1245 V C 0.537 176.338 176.094 -0.488 0.000 1.068 1245 V CA 0.707 62.822 62.300 -0.307 0.000 1.088 1245 V CB 0.143 31.764 31.823 -0.336 0.000 0.733 1245 V HN 0.227 nan 8.190 nan 0.000 0.468 1246 H N 0.396 119.433 119.070 -0.055 0.000 2.651 1246 H HA 0.385 4.941 4.556 -0.000 0.000 0.252 1246 H C -2.359 172.930 175.328 -0.065 0.000 1.365 1246 H CA -1.779 54.238 56.048 -0.051 0.000 1.539 1246 H CB 1.523 31.256 29.762 -0.048 0.000 1.621 1246 H HN 0.226 nan 8.280 nan 0.000 0.526 1247 P HA -0.147 nan 4.420 nan 0.000 0.217 1247 P C 0.566 177.871 177.300 0.009 0.000 1.151 1247 P CA 1.409 64.511 63.100 0.003 0.000 0.849 1247 P CB 0.490 32.192 31.700 0.004 0.000 0.787 1248 D N -1.639 118.779 120.400 0.029 0.000 2.615 1248 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 1248 D C -0.091 176.214 176.300 0.009 0.000 1.233 1248 D CA 0.362 54.373 54.000 0.018 0.000 0.829 1248 D CB 0.140 40.949 40.800 0.016 0.000 1.024 1248 D HN 0.117 nan 8.370 nan 0.000 0.490 1249 T N -0.148 114.410 114.554 0.007 0.000 2.856 1249 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 1249 T C 0.559 175.263 174.700 0.005 0.000 1.008 1249 T CA -0.648 61.444 62.100 -0.013 0.000 0.997 1249 T CB 2.442 71.278 68.868 -0.053 0.000 0.992 1249 T HN 0.057 nan 8.240 nan 0.000 0.454 1250 G N 0.930 109.749 108.800 0.032 0.000 2.671 1250 G HA2 0.824 4.784 3.960 -0.000 0.000 0.275 1250 G HA3 0.824 4.784 3.960 -0.000 0.000 0.275 1250 G C -1.254 173.700 174.900 0.091 0.000 1.368 1250 G CA -0.677 44.481 45.100 0.096 0.000 1.044 1250 G HN 0.793 nan 8.290 nan 0.000 0.543 1251 I N -0.109 120.543 120.570 0.138 0.000 2.680 1251 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 1251 I C 0.185 176.353 176.117 0.085 0.000 1.244 1251 I CA -0.720 60.643 61.300 0.105 0.000 1.042 1251 I CB 2.040 40.121 38.000 0.135 0.000 1.277 1251 I HN 0.710 nan 8.210 nan 0.000 0.423 1252 S N 3.848 119.580 115.700 0.053 0.000 2.593 1252 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 1252 S C 1.291 175.914 174.600 0.038 0.000 1.334 1252 S CA 0.141 58.363 58.200 0.037 0.000 1.015 1252 S CB 1.547 64.761 63.200 0.024 0.000 0.912 1252 S HN 0.826 nan 8.310 nan 0.000 0.541 1253 S N 1.777 117.491 115.700 0.025 0.000 2.382 1253 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 1253 S C 1.575 176.193 174.600 0.029 0.000 1.027 1253 S CA 0.972 59.185 58.200 0.022 0.000 0.991 1253 S CB -0.626 62.579 63.200 0.008 0.000 0.823 1253 S HN 0.781 nan 8.310 nan 0.000 0.469 1254 K N 1.581 121.996 120.400 0.026 0.000 2.057 1254 K HA 0.078 4.398 4.320 -0.000 0.000 0.207 1254 K C 2.604 179.225 176.600 0.035 0.000 1.049 1254 K CA 1.195 57.498 56.287 0.027 0.000 0.931 1254 K CB -0.566 31.946 32.500 0.020 0.000 0.714 1254 K HN 0.498 nan 8.250 nan 0.000 0.440 1255 A N 1.221 124.062 122.820 0.035 0.000 1.933 1255 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 1255 A C 2.104 179.724 177.584 0.060 0.000 1.175 1255 A CA 1.520 53.581 52.037 0.039 0.000 0.628 1255 A CB -0.397 18.624 19.000 0.034 0.000 0.814 1255 A HN 0.253 nan 8.150 nan 0.000 0.444 1256 M N -0.023 119.618 119.600 0.070 0.000 2.159 1256 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 1256 M C 2.219 178.575 176.300 0.093 0.000 1.063 1256 M CA 2.126 57.481 55.300 0.092 0.000 1.110 1256 M CB -0.669 31.983 32.600 0.088 0.000 1.374 1256 M HN 0.377 nan 8.290 nan 0.000 0.411 1257 S N -0.158 115.584 115.700 0.071 0.000 2.368 1257 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 1257 S C 1.933 176.585 174.600 0.088 0.000 1.030 1257 S CA 1.544 59.787 58.200 0.072 0.000 0.999 1257 S CB -0.501 62.729 63.200 0.050 0.000 0.844 1257 S HN 0.604 nan 8.310 nan 0.000 0.459 1258 I N 1.217 121.834 120.570 0.078 0.000 2.286 1258 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 1258 I C 2.468 178.665 176.117 0.134 0.000 1.115 1258 I CA 0.994 62.346 61.300 0.086 0.000 1.392 1258 I CB -0.262 37.769 38.000 0.050 0.000 1.065 1258 I HN 0.353 nan 8.210 nan 0.000 0.418 1259 M N -0.062 119.620 119.600 0.135 0.000 2.175 1259 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 1259 M C 2.030 178.475 176.300 0.242 0.000 1.063 1259 M CA 1.581 57.001 55.300 0.200 0.000 1.119 1259 M CB -1.586 31.113 32.600 0.165 0.000 1.377 1259 M HN 0.239 nan 8.290 nan 0.000 0.415 1260 N N 0.310 119.127 118.700 0.196 0.000 2.142 1260 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 1260 N C 1.621 177.247 175.510 0.192 0.000 1.023 1260 N CA 1.648 54.827 53.050 0.215 0.000 0.852 1260 N CB 0.026 38.620 38.487 0.178 0.000 0.998 1260 N HN 0.148 nan 8.380 nan 0.000 0.424 1261 S N -0.454 115.346 115.700 0.166 0.000 2.382 1261 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 1261 S C 1.551 176.254 174.600 0.170 0.000 1.027 1261 S CA 0.806 59.094 58.200 0.147 0.000 0.991 1261 S CB -0.489 62.787 63.200 0.127 0.000 0.823 1261 S HN 0.485 nan 8.310 nan 0.000 0.469 1262 F N 2.623 122.602 119.950 0.050 0.000 2.102 1262 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 1262 F C 2.083 177.892 175.800 0.016 0.000 1.105 1262 F CA 1.048 59.066 58.000 0.032 0.000 1.239 1262 F CB -0.748 38.267 39.000 0.025 0.000 0.991 1262 F HN -0.029 nan 8.300 nan 0.000 0.474 1263 V N 1.153 120.954 119.914 -0.188 0.000 2.343 1263 V HA -0.323 3.796 4.120 -0.000 0.000 0.247 1263 V C 2.316 178.250 176.094 -0.268 0.000 1.051 1263 V CA 2.166 64.230 62.300 -0.393 0.000 1.036 1263 V CB -0.910 30.689 31.823 -0.372 0.000 0.654 1263 V HN 0.401 nan 8.190 nan 0.000 0.451 1264 N N 0.076 118.745 118.700 -0.052 0.000 2.188 1264 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 1264 N C 1.718 177.276 175.510 0.080 0.000 1.018 1264 N CA 1.602 54.699 53.050 0.078 0.000 0.858 1264 N CB -0.351 38.216 38.487 0.133 0.000 0.989 1264 N HN 0.530 nan 8.380 nan 0.000 0.426 1265 D N 1.101 121.504 120.400 0.004 0.000 2.097 1265 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 1265 D C 1.948 178.210 176.300 -0.063 0.000 0.989 1265 D CA 0.519 54.519 54.000 0.001 0.000 0.827 1265 D CB -0.018 40.801 40.800 0.031 0.000 0.966 1265 D HN 0.016 nan 8.370 nan 0.000 0.456 1266 I N 0.539 120.985 120.570 -0.206 0.000 2.179 1266 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 1266 I C 2.406 178.448 176.117 -0.125 0.000 1.088 1266 I CA 0.763 61.922 61.300 -0.235 0.000 1.357 1266 I CB -1.425 36.306 38.000 -0.448 0.000 1.051 1266 I HN 0.071 nan 8.210 nan 0.000 0.409 1267 F N 2.297 122.124 119.950 -0.205 0.000 2.065 1267 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 1267 F C 2.501 178.248 175.800 -0.088 0.000 1.112 1267 F CA 2.036 59.952 58.000 -0.139 0.000 1.212 1267 F CB -0.350 38.585 39.000 -0.108 0.000 0.975 1267 F HN 0.134 nan 8.300 nan 0.000 0.476 1268 E N 0.044 120.235 120.200 -0.015 0.000 2.051 1268 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 1268 E C 2.317 178.816 176.600 -0.170 0.000 0.991 1268 E CA 1.486 57.827 56.400 -0.099 0.000 0.799 1268 E CB -0.256 29.483 29.700 0.064 0.000 0.748 1268 E HN 0.471 nan 8.360 nan 0.000 0.449 1269 R N 0.426 120.854 120.500 -0.119 0.000 2.073 1269 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 1269 R C 2.457 178.666 176.300 -0.151 0.000 1.134 1269 R CA 1.245 57.280 56.100 -0.108 0.000 0.952 1269 R CB -0.391 29.866 30.300 -0.072 0.000 0.850 1269 R HN 0.208 nan 8.270 nan 0.000 0.433 1270 I N 0.597 121.051 120.570 -0.195 0.000 2.202 1270 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 1270 I C 2.662 178.625 176.117 -0.257 0.000 1.091 1270 I CA 1.194 62.374 61.300 -0.200 0.000 1.368 1270 I CB -0.413 37.469 38.000 -0.195 0.000 1.058 1270 I HN 0.186 nan 8.210 nan 0.000 0.410 1271 A N 0.771 123.347 122.820 -0.406 0.000 1.902 1271 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 1271 A C 2.536 179.965 177.584 -0.258 0.000 1.181 1271 A CA 1.942 53.731 52.037 -0.414 0.000 0.623 1271 A CB -0.876 17.701 19.000 -0.705 0.000 0.818 1271 A HN 0.432 nan 8.150 nan 0.000 0.443 1272 A N -0.873 121.816 122.820 -0.219 0.000 1.902 1272 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 1272 A C 2.023 179.517 177.584 -0.151 0.000 1.181 1272 A CA 1.718 53.663 52.037 -0.154 0.000 0.623 1272 A CB -0.425 18.507 19.000 -0.113 0.000 0.818 1272 A HN 0.429 nan 8.150 nan 0.000 0.443 1273 E N -0.025 120.089 120.200 -0.142 0.000 2.110 1273 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 1273 E C 2.323 178.834 176.600 -0.149 0.000 0.988 1273 E CA 1.217 57.541 56.400 -0.127 0.000 0.804 1273 E CB -0.423 29.220 29.700 -0.096 0.000 0.745 1273 E HN 0.532 nan 8.360 nan 0.000 0.458 1274 A N 0.468 123.198 122.820 -0.150 0.000 1.898 1274 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 1274 A C 2.418 179.915 177.584 -0.146 0.000 1.181 1274 A CA 1.900 53.856 52.037 -0.136 0.000 0.620 1274 A CB -0.665 18.254 19.000 -0.134 0.000 0.819 1274 A HN 0.270 nan 8.150 nan 0.000 0.442 1275 S N -0.413 115.194 115.700 -0.155 0.000 2.353 1275 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 1275 S C 2.219 176.701 174.600 -0.196 0.000 1.035 1275 S CA 1.725 59.839 58.200 -0.144 0.000 1.025 1275 S CB -0.341 62.777 63.200 -0.136 0.000 0.902 1275 S HN 0.631 nan 8.310 nan 0.000 0.440 1276 R N -0.019 120.302 120.500 -0.298 0.000 2.081 1276 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 1276 R C 2.296 178.113 176.300 -0.804 0.000 1.131 1276 R CA 1.433 57.177 56.100 -0.594 0.000 0.960 1276 R CB -0.687 29.242 30.300 -0.618 0.000 0.856 1276 R HN 0.325 nan 8.270 nan 0.000 0.436 1277 L N 0.909 121.857 121.223 -0.458 0.000 1.990 1277 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 1277 L C 2.350 179.138 176.870 -0.138 0.000 1.072 1277 L CA 2.144 56.836 54.840 -0.247 0.000 0.755 1277 L CB -0.924 41.063 42.059 -0.119 0.000 0.889 1277 L HN 0.200 nan 8.230 nan 0.000 0.432 1278 A N -2.019 120.735 122.820 -0.111 0.000 1.933 1278 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 1278 A C 2.391 179.968 177.584 -0.012 0.000 1.175 1278 A CA 1.704 53.714 52.037 -0.045 0.000 0.628 1278 A CB -0.961 18.017 19.000 -0.038 0.000 0.814 1278 A HN 0.695 nan 8.150 nan 0.000 0.444 1279 H N -1.530 117.462 119.070 -0.130 0.000 2.357 1279 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 1279 H C 1.851 177.230 175.328 0.084 0.000 1.082 1279 H CA 2.030 58.047 56.048 -0.052 0.000 1.342 1279 H CB -0.278 29.430 29.762 -0.090 0.000 1.389 1279 H HN 0.718 nan 8.280 nan 0.000 0.511 1280 Y N 0.387 120.717 120.300 0.050 0.000 2.256 1280 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 1280 Y C 1.736 177.602 175.900 -0.057 0.000 1.155 1280 Y CA 0.450 58.547 58.100 -0.004 0.000 1.203 1280 Y CB 0.112 38.590 38.460 0.030 0.000 0.980 1280 Y HN 0.257 nan 8.280 nan 0.000 0.530 1281 N N 0.338 119.100 118.700 0.103 0.000 2.251 1281 N HA 0.034 4.774 4.740 -0.000 0.000 0.217 1281 N C -0.258 175.245 175.510 -0.012 0.000 1.124 1281 N CA 0.190 53.263 53.050 0.038 0.000 0.843 1281 N CB 0.303 38.812 38.487 0.037 0.000 1.024 1281 N HN 0.248 nan 8.380 nan 0.000 0.501 1282 K N 0.540 120.906 120.400 -0.056 0.000 3.035 1282 K HA -0.188 4.132 4.320 -0.000 0.000 0.262 1282 K C -0.479 176.096 176.600 -0.041 0.000 1.024 1282 K CA 0.705 56.946 56.287 -0.077 0.000 0.748 1282 K CB -0.632 31.831 32.500 -0.062 0.000 1.247 1282 K HN 0.137 nan 8.250 nan 0.000 0.482 1283 R N 0.104 120.587 120.500 -0.028 0.000 2.474 1283 R HA 0.190 4.530 4.340 -0.000 0.000 0.295 1283 R C 1.217 177.511 176.300 -0.010 0.000 0.980 1283 R CA -0.096 55.995 56.100 -0.016 0.000 0.934 1283 R CB 1.491 31.784 30.300 -0.012 0.000 1.101 1283 R HN 0.249 nan 8.270 nan 0.000 0.469 1284 S N -0.747 114.949 115.700 -0.006 0.000 2.540 1284 S HA 0.091 4.561 4.470 -0.000 0.000 0.218 1284 S C 0.361 174.960 174.600 -0.002 0.000 0.977 1284 S CA -0.194 58.007 58.200 0.001 0.000 0.918 1284 S CB 0.402 63.604 63.200 0.003 0.000 0.806 1284 S HN 0.443 nan 8.310 nan 0.000 0.496 1285 T N 2.575 117.125 114.554 -0.006 0.000 2.797 1285 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 1285 T C -0.516 174.174 174.700 -0.017 0.000 0.991 1285 T CA -0.463 61.633 62.100 -0.008 0.000 0.979 1285 T CB 1.453 70.318 68.868 -0.004 0.000 0.943 1285 T HN 0.205 nan 8.240 nan 0.000 0.444 1286 I N 4.022 124.578 120.570 -0.022 0.000 2.304 1286 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 1286 I C 1.073 177.172 176.117 -0.030 0.000 1.018 1286 I CA -0.316 60.963 61.300 -0.035 0.000 1.260 1286 I CB 0.990 38.960 38.000 -0.049 0.000 1.390 1286 I HN 0.749 nan 8.210 nan 0.000 0.475 1287 T N 0.680 115.217 114.554 -0.029 0.000 2.870 1287 T HA 0.232 4.582 4.350 -0.000 0.000 0.277 1287 T C 1.228 175.910 174.700 -0.031 0.000 1.000 1287 T CA -0.102 61.984 62.100 -0.023 0.000 0.982 1287 T CB 1.463 70.324 68.868 -0.012 0.000 1.249 1287 T HN 0.520 nan 8.240 nan 0.000 0.589 1288 S N -0.252 115.433 115.700 -0.026 0.000 2.419 1288 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 1288 S C 2.026 176.611 174.600 -0.025 0.000 1.016 1288 S CA 0.915 59.097 58.200 -0.029 0.000 0.974 1288 S CB -0.703 62.485 63.200 -0.020 0.000 0.786 1288 S HN 0.769 nan 8.310 nan 0.000 0.492 1289 R N 1.375 121.864 120.500 -0.019 0.000 2.092 1289 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 1289 R C 1.995 178.281 176.300 -0.024 0.000 1.119 1289 R CA 1.517 57.607 56.100 -0.016 0.000 0.970 1289 R CB -0.100 30.194 30.300 -0.009 0.000 0.864 1289 R HN 0.458 nan 8.270 nan 0.000 0.440 1290 E N 0.681 120.862 120.200 -0.032 0.000 2.107 1290 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 1290 E C 2.034 178.601 176.600 -0.055 0.000 0.982 1290 E CA 0.674 57.049 56.400 -0.043 0.000 0.809 1290 E CB -0.187 29.481 29.700 -0.053 0.000 0.756 1290 E HN 0.348 nan 8.360 nan 0.000 0.459 1291 I N 1.569 122.103 120.570 -0.059 0.000 2.286 1291 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 1291 I C 2.634 178.718 176.117 -0.055 0.000 1.115 1291 I CA 1.260 62.517 61.300 -0.070 0.000 1.392 1291 I CB -1.054 36.904 38.000 -0.070 0.000 1.065 1291 I HN 0.203 nan 8.210 nan 0.000 0.418 1292 Q N 0.613 120.389 119.800 -0.039 0.000 2.046 1292 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 1292 Q C 2.143 178.128 176.000 -0.026 0.000 0.975 1292 Q CA 2.387 58.173 55.803 -0.028 0.000 0.836 1292 Q CB 0.048 28.775 28.738 -0.018 0.000 0.896 1292 Q HN 0.410 nan 8.270 nan 0.000 0.428 1293 T N 0.577 115.117 114.554 -0.025 0.000 2.746 1293 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 1293 T C 1.772 176.458 174.700 -0.024 0.000 1.039 1293 T CA 1.148 63.237 62.100 -0.018 0.000 1.142 1293 T CB -0.403 68.457 68.868 -0.012 0.000 0.866 1293 T HN 0.477 nan 8.240 nan 0.000 0.444 1294 A N 1.022 123.818 122.820 -0.041 0.000 1.908 1294 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 1294 A C 2.572 180.129 177.584 -0.045 0.000 1.181 1294 A CA 1.405 53.411 52.037 -0.052 0.000 0.627 1294 A CB -1.072 17.880 19.000 -0.081 0.000 0.818 1294 A HN 0.356 nan 8.150 nan 0.000 0.445 1295 V N -0.175 119.713 119.914 -0.044 0.000 2.407 1295 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 1295 V C 2.632 178.713 176.094 -0.023 0.000 1.055 1295 V CA 2.285 64.564 62.300 -0.036 0.000 1.049 1295 V CB -0.789 31.015 31.823 -0.032 0.000 0.662 1295 V HN 0.529 nan 8.190 nan 0.000 0.455 1296 R N -0.623 119.866 120.500 -0.019 0.000 2.115 1296 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 1296 R C 2.193 178.487 176.300 -0.010 0.000 1.111 1296 R CA 1.134 57.226 56.100 -0.014 0.000 0.976 1296 R CB -0.241 30.052 30.300 -0.011 0.000 0.870 1296 R HN 0.428 nan 8.270 nan 0.000 0.445 1297 L N -0.171 121.046 121.223 -0.010 0.000 2.179 1297 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 1297 L C 1.760 178.627 176.870 -0.005 0.000 1.096 1297 L CA 0.425 55.263 54.840 -0.004 0.000 0.779 1297 L CB -0.105 41.955 42.059 0.001 0.000 0.922 1297 L HN 0.140 nan 8.230 nan 0.000 0.443 1298 L N -0.695 120.520 121.223 -0.013 0.000 2.168 1298 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 1298 L C 0.946 177.815 176.870 -0.001 0.000 1.078 1298 L CA 1.101 55.934 54.840 -0.012 0.000 0.780 1298 L CB -0.368 41.675 42.059 -0.027 0.000 0.939 1298 L HN 0.044 nan 8.230 nan 0.000 0.451 1299 L N 0.167 121.389 121.223 -0.002 0.000 2.357 1299 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 1299 L C -2.017 174.856 176.870 0.004 0.000 1.080 1299 L CA -1.868 52.977 54.840 0.008 0.000 0.803 1299 L CB 0.357 42.422 42.059 0.010 0.000 1.174 1299 L HN -0.065 nan 8.230 nan 0.000 0.443 1300 P HA 0.123 nan 4.420 nan 0.000 0.280 1300 P C 0.798 178.091 177.300 -0.011 0.000 1.244 1300 P CA -0.039 63.063 63.100 0.002 0.000 0.784 1300 P CB 1.224 32.930 31.700 0.010 0.000 0.913 1301 G N 3.003 111.791 108.800 -0.019 0.000 3.824 1301 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.280 1301 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.280 1301 G C 1.474 176.333 174.900 -0.068 0.000 0.963 1301 G CA 1.624 46.701 45.100 -0.037 0.000 0.865 1301 G HN 0.523 nan 8.290 nan 0.000 1.379 1302 E N 0.511 120.663 120.200 -0.079 0.000 2.077 1302 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 1302 E C 2.802 179.306 176.600 -0.161 0.000 0.989 1302 E CA 1.146 57.454 56.400 -0.154 0.000 0.800 1302 E CB -0.447 29.194 29.700 -0.099 0.000 0.746 1302 E HN 0.559 nan 8.360 nan 0.000 0.452 1303 L N -0.386 120.816 121.223 -0.036 0.000 2.046 1303 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 1303 L C 2.429 179.305 176.870 0.010 0.000 1.077 1303 L CA 1.128 55.985 54.840 0.029 0.000 0.747 1303 L CB -0.600 41.489 42.059 0.051 0.000 0.896 1303 L HN 0.190 nan 8.230 nan 0.000 0.432 1304 A N 0.258 123.066 122.820 -0.020 0.000 1.865 1304 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 1304 A C 2.317 179.884 177.584 -0.029 0.000 1.191 1304 A CA 1.883 53.909 52.037 -0.019 0.000 0.623 1304 A CB -0.453 18.533 19.000 -0.024 0.000 0.826 1304 A HN 0.304 nan 8.150 nan 0.000 0.444 1305 K N -1.139 119.211 120.400 -0.084 0.000 2.044 1305 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 1305 K C 1.936 178.519 176.600 -0.029 0.000 1.049 1305 K CA 2.097 58.323 56.287 -0.101 0.000 0.927 1305 K CB -0.464 31.912 32.500 -0.205 0.000 0.713 1305 K HN 0.781 nan 8.250 nan 0.000 0.443 1306 H N -0.440 118.631 119.070 0.003 0.000 2.389 1306 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 1306 H C 2.138 177.467 175.328 0.001 0.000 1.081 1306 H CA 0.570 56.620 56.048 0.003 0.000 1.345 1306 H CB 0.095 29.860 29.762 0.005 0.000 1.393 1306 H HN 0.290 nan 8.280 nan 0.000 0.520 1307 A N 0.626 123.515 122.820 0.115 0.000 1.873 1307 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 1307 A C 2.550 180.155 177.584 0.035 0.000 1.186 1307 A CA 1.388 53.460 52.037 0.057 0.000 0.616 1307 A CB -0.808 18.210 19.000 0.030 0.000 0.823 1307 A HN 0.209 nan 8.150 nan 0.000 0.442 1308 V N 0.068 119.999 119.914 0.028 0.000 2.332 1308 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 1308 V C 2.810 178.919 176.094 0.025 0.000 1.055 1308 V CA 2.403 64.712 62.300 0.016 0.000 1.038 1308 V CB -0.828 30.999 31.823 0.007 0.000 0.651 1308 V HN 0.569 nan 8.190 nan 0.000 0.450 1309 S N -0.759 114.969 115.700 0.046 0.000 2.355 1309 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 1309 S C 1.968 176.588 174.600 0.034 0.000 1.031 1309 S CA 1.252 59.480 58.200 0.047 0.000 0.993 1309 S CB -0.289 62.958 63.200 0.078 0.000 0.859 1309 S HN 0.622 nan 8.310 nan 0.000 0.453 1310 E N 0.872 121.092 120.200 0.035 0.000 2.085 1310 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 1310 E C 2.319 178.925 176.600 0.010 0.000 0.994 1310 E CA 1.177 57.587 56.400 0.018 0.000 0.801 1310 E CB -0.661 29.048 29.700 0.014 0.000 0.743 1310 E HN 0.551 nan 8.360 nan 0.000 0.453 1311 G N 0.955 109.759 108.800 0.008 0.000 2.433 1311 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 1311 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 1311 G C 1.708 176.610 174.900 0.003 0.000 1.186 1311 G CA 1.511 46.609 45.100 -0.004 0.000 0.779 1311 G HN 0.218 nan 8.290 nan 0.000 0.543 1312 T N 0.405 114.965 114.554 0.010 0.000 2.720 1312 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 1312 T C 2.211 176.924 174.700 0.023 0.000 1.037 1312 T CA 1.620 63.729 62.100 0.015 0.000 1.144 1312 T CB -0.160 68.718 68.868 0.016 0.000 0.864 1312 T HN 0.390 nan 8.240 nan 0.000 0.444 1313 K N 1.025 121.438 120.400 0.022 0.000 2.026 1313 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 1313 K C 2.505 179.126 176.600 0.034 0.000 1.048 1313 K CA 1.292 57.594 56.287 0.025 0.000 0.929 1313 K CB -0.326 32.186 32.500 0.020 0.000 0.713 1313 K HN 0.288 nan 8.250 nan 0.000 0.439 1314 A N 0.458 123.295 122.820 0.029 0.000 1.969 1314 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 1314 A C 2.152 179.779 177.584 0.072 0.000 1.169 1314 A CA 1.432 53.493 52.037 0.039 0.000 0.635 1314 A CB -0.349 18.657 19.000 0.009 0.000 0.810 1314 A HN 0.189 nan 8.150 nan 0.000 0.445 1315 V N -0.685 119.262 119.914 0.056 0.000 2.407 1315 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 1315 V C 2.689 178.857 176.094 0.123 0.000 1.041 1315 V CA 2.274 64.629 62.300 0.091 0.000 1.040 1315 V CB -1.202 30.648 31.823 0.045 0.000 0.671 1315 V HN 0.563 nan 8.190 nan 0.000 0.455 1316 T N -0.021 114.578 114.554 0.074 0.000 2.684 1316 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 1316 T C 1.942 176.678 174.700 0.061 0.000 1.036 1316 T CA 2.107 64.241 62.100 0.058 0.000 1.148 1316 T CB -0.212 68.678 68.868 0.037 0.000 0.863 1316 T HN 0.467 nan 8.240 nan 0.000 0.436 1317 K N -0.216 120.226 120.400 0.070 0.000 2.097 1317 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 1317 K C 2.217 178.864 176.600 0.078 0.000 1.050 1317 K CA 0.999 57.323 56.287 0.060 0.000 0.938 1317 K CB -0.307 32.228 32.500 0.059 0.000 0.718 1317 K HN 0.396 nan 8.250 nan 0.000 0.442 1318 Y N 1.609 121.910 120.300 0.002 0.000 2.224 1318 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 1318 Y C 1.949 177.851 175.900 0.003 0.000 1.146 1318 Y CA 2.146 60.247 58.100 0.003 0.000 1.182 1318 Y CB -0.415 38.046 38.460 0.002 0.000 0.983 1318 Y HN 0.037 nan 8.280 nan 0.000 0.524 1319 T N -0.556 114.005 114.554 0.013 0.000 2.951 1319 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 1319 T C 1.994 176.639 174.700 -0.091 0.000 1.073 1319 T CA 1.331 63.395 62.100 -0.061 0.000 1.134 1319 T CB -0.459 68.434 68.868 0.042 0.000 0.884 1319 T HN 0.570 nan 8.240 nan 0.000 0.479 1320 S N 1.502 117.166 115.700 -0.060 0.000 2.515 1320 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 1320 S C 1.109 175.664 174.600 -0.075 0.000 0.987 1320 S CA -0.008 58.162 58.200 -0.050 0.000 0.936 1320 S CB -0.350 62.837 63.200 -0.022 0.000 0.766 1320 S HN 0.494 nan 8.310 nan 0.000 0.528 1321 S N 0.658 116.281 115.700 -0.128 0.000 2.651 1321 S HA 0.639 5.109 4.470 -0.000 0.000 0.291 1321 S C -0.334 174.171 174.600 -0.158 0.000 1.141 1321 S CA -0.766 57.357 58.200 -0.129 0.000 1.027 1321 S CB 1.569 64.692 63.200 -0.129 0.000 1.043 1321 S HN 0.612 nan 8.310 nan 0.000 0.530 1322 K N 0.000 120.335 120.400 -0.108 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1322 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543