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 3c1b_1_D DATA FIRST_RESID 1228 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1228 K C 0.000 176.593 176.600 -0.011 0.000 0.988 1228 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1228 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 1229 T N 4.553 119.101 114.554 -0.011 0.000 2.750 1229 T HA 0.093 4.443 4.350 0.000 0.000 0.286 1229 T C -0.266 174.425 174.700 -0.016 0.000 0.911 1229 T CA -0.030 62.063 62.100 -0.012 0.000 1.130 1229 T CB 0.122 68.983 68.868 -0.011 0.000 0.873 1229 T HN 0.236 nan 8.240 nan 0.000 0.536 1230 R N 2.974 123.463 120.500 -0.018 0.000 2.486 1230 R HA -0.030 4.310 4.340 0.000 0.000 0.304 1230 R C -0.100 176.184 176.300 -0.026 0.000 0.913 1230 R CA 0.341 56.427 56.100 -0.023 0.000 1.124 1230 R CB -0.305 29.980 30.300 -0.025 0.000 0.891 1230 R HN 0.538 nan 8.270 nan 0.000 0.410 1231 K N 2.898 123.282 120.400 -0.027 0.000 2.293 1231 K HA 0.254 4.574 4.320 0.000 0.000 0.267 1231 K C -0.882 175.695 176.600 -0.039 0.000 1.010 1231 K CA -0.748 55.521 56.287 -0.029 0.000 0.875 1231 K CB 1.764 34.252 32.500 -0.020 0.000 1.106 1231 K HN 0.603 nan 8.250 nan 0.000 0.450 1232 E N 1.532 121.698 120.200 -0.056 0.000 2.318 1232 E HA 0.250 4.600 4.350 0.000 0.000 0.265 1232 E C -0.397 176.153 176.600 -0.083 0.000 1.069 1232 E CA -0.680 55.672 56.400 -0.080 0.000 0.893 1232 E CB 1.492 31.121 29.700 -0.119 0.000 1.076 1232 E HN 0.784 nan 8.360 nan 0.000 0.414 1233 S N 0.264 115.909 115.700 -0.092 0.000 2.588 1233 S HA 0.220 4.690 4.470 0.000 0.000 0.269 1233 S C -0.725 173.854 174.600 -0.035 0.000 1.157 1233 S CA -0.756 57.421 58.200 -0.040 0.000 0.824 1233 S CB 0.248 63.467 63.200 0.032 0.000 1.126 1233 S HN 0.528 nan 8.310 nan 0.000 0.464 1234 Y N 1.324 121.702 120.300 0.130 0.000 2.529 1234 Y HA 0.324 4.874 4.550 0.000 0.000 0.290 1234 Y C 2.470 178.496 175.900 0.211 0.000 1.177 1234 Y CA 0.403 58.663 58.100 0.266 0.000 1.305 1234 Y CB -0.664 37.910 38.460 0.189 0.000 1.047 1234 Y HN 0.890 nan 8.280 nan 0.000 0.522 1235 A N 1.533 124.471 122.820 0.197 0.000 1.894 1235 A HA -0.309 4.011 4.320 0.000 0.000 0.220 1235 A C 2.222 179.834 177.584 0.046 0.000 1.237 1235 A CA 2.602 54.704 52.037 0.109 0.000 0.660 1235 A CB -1.245 17.775 19.000 0.033 0.000 0.835 1235 A HN 0.669 nan 8.150 nan 0.000 0.461 1236 I N -3.850 116.626 120.570 -0.157 0.000 2.361 1236 I HA -0.248 3.922 4.170 0.000 0.000 0.251 1236 I C 2.285 178.268 176.117 -0.224 0.000 1.133 1236 I CA 1.885 63.028 61.300 -0.262 0.000 1.413 1236 I CB -0.599 37.116 38.000 -0.475 0.000 1.073 1236 I HN 0.410 nan 8.210 nan 0.000 0.424 1237 Y N 1.227 121.615 120.300 0.146 0.000 2.243 1237 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 1237 Y C 2.763 178.754 175.900 0.151 0.000 1.124 1237 Y CA 1.059 59.248 58.100 0.149 0.000 1.159 1237 Y CB -0.781 37.785 38.460 0.175 0.000 1.008 1237 Y HN -0.084 nan 8.280 nan 0.000 0.527 1238 V N -0.520 119.575 119.914 0.302 0.000 2.332 1238 V HA -0.347 3.773 4.120 0.000 0.000 0.248 1238 V C 1.978 178.166 176.094 0.157 0.000 1.055 1238 V CA 2.026 64.455 62.300 0.214 0.000 1.038 1238 V CB -0.807 31.141 31.823 0.209 0.000 0.651 1238 V HN 0.439 nan 8.190 nan 0.000 0.450 1239 Y N 0.772 121.108 120.300 0.060 0.000 2.242 1239 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 1239 Y C 2.478 178.399 175.900 0.034 0.000 1.137 1239 Y CA 1.725 59.844 58.100 0.031 0.000 1.181 1239 Y CB -0.091 38.367 38.460 -0.004 0.000 0.989 1239 Y HN 0.190 nan 8.280 nan 0.000 0.527 1240 K N -0.980 119.491 120.400 0.119 0.000 2.057 1240 K HA -0.136 4.184 4.320 0.000 0.000 0.206 1240 K C 1.956 178.561 176.600 0.009 0.000 1.050 1240 K CA 1.577 57.906 56.287 0.070 0.000 0.935 1240 K CB -0.393 32.179 32.500 0.120 0.000 0.715 1240 K HN 0.129 nan 8.250 nan 0.000 0.439 1241 V N 1.695 121.630 119.914 0.035 0.000 2.427 1241 V HA -0.216 3.904 4.120 0.000 0.000 0.248 1241 V C 2.138 178.202 176.094 -0.050 0.000 1.051 1241 V CA 1.279 63.586 62.300 0.010 0.000 1.048 1241 V CB -0.355 31.496 31.823 0.047 0.000 0.666 1241 V HN 0.272 nan 8.190 nan 0.000 0.456 1242 L N 0.215 121.380 121.223 -0.097 0.000 2.046 1242 L HA -0.120 4.220 4.340 0.000 0.000 0.208 1242 L C 2.341 179.112 176.870 -0.165 0.000 1.077 1242 L CA 1.979 56.733 54.840 -0.142 0.000 0.747 1242 L CB -0.749 41.164 42.059 -0.243 0.000 0.896 1242 L HN 0.107 nan 8.230 nan 0.000 0.432 1243 K N -0.215 120.045 120.400 -0.233 0.000 2.211 1243 K HA -0.108 4.212 4.320 0.000 0.000 0.203 1243 K C 2.080 178.630 176.600 -0.083 0.000 1.050 1243 K CA 1.223 57.414 56.287 -0.160 0.000 0.945 1243 K CB -0.287 32.123 32.500 -0.149 0.000 0.732 1243 K HN 0.602 nan 8.250 nan 0.000 0.451 1244 Q N 0.235 119.990 119.800 -0.075 0.000 2.083 1244 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 1244 Q C 2.090 178.031 176.000 -0.098 0.000 0.969 1244 Q CA 1.601 57.368 55.803 -0.060 0.000 0.838 1244 Q CB -0.001 28.713 28.738 -0.041 0.000 0.900 1244 Q HN 0.272 nan 8.270 nan 0.000 0.436 1245 V N -3.079 116.747 119.914 -0.147 0.000 2.725 1245 V HA 0.035 4.155 4.120 0.000 0.000 0.247 1245 V C 0.525 176.339 176.094 -0.467 0.000 1.058 1245 V CA 0.831 62.950 62.300 -0.302 0.000 1.080 1245 V CB 0.091 31.707 31.823 -0.345 0.000 0.713 1245 V HN 0.248 nan 8.190 nan 0.000 0.465 1246 H N 0.200 119.233 119.070 -0.061 0.000 2.651 1246 H HA 0.372 4.928 4.556 0.000 0.000 0.252 1246 H C -2.391 172.895 175.328 -0.070 0.000 1.365 1246 H CA -1.698 54.315 56.048 -0.058 0.000 1.539 1246 H CB 1.481 31.208 29.762 -0.058 0.000 1.621 1246 H HN 0.230 nan 8.280 nan 0.000 0.526 1247 P HA -0.149 nan 4.420 nan 0.000 0.217 1247 P C 0.614 177.921 177.300 0.011 0.000 1.148 1247 P CA 1.410 64.514 63.100 0.007 0.000 0.834 1247 P CB 0.482 32.187 31.700 0.009 0.000 0.783 1248 D N -2.333 118.083 120.400 0.027 0.000 2.424 1248 D HA 0.087 4.727 4.640 0.000 0.000 0.220 1248 D C 0.040 176.343 176.300 0.005 0.000 1.150 1248 D CA 0.404 54.414 54.000 0.016 0.000 0.831 1248 D CB 0.022 40.831 40.800 0.015 0.000 0.981 1248 D HN 0.118 nan 8.370 nan 0.000 0.500 1249 T N 0.197 114.750 114.554 -0.002 0.000 2.824 1249 T HA 0.591 4.941 4.350 0.000 0.000 0.280 1249 T C 0.624 175.314 174.700 -0.016 0.000 0.995 1249 T CA -0.627 61.458 62.100 -0.026 0.000 1.009 1249 T CB 2.291 71.117 68.868 -0.069 0.000 0.955 1249 T HN 0.038 nan 8.240 nan 0.000 0.452 1250 G N 1.080 109.890 108.800 0.017 0.000 2.671 1250 G HA2 0.815 4.775 3.960 0.000 0.000 0.275 1250 G HA3 0.815 4.775 3.960 0.000 0.000 0.275 1250 G C -1.213 173.730 174.900 0.071 0.000 1.368 1250 G CA -0.678 44.471 45.100 0.082 0.000 1.044 1250 G HN 0.792 nan 8.290 nan 0.000 0.543 1251 I N -0.184 120.463 120.570 0.129 0.000 2.680 1251 I HA 0.367 4.537 4.170 0.000 0.000 0.291 1251 I C 0.205 176.374 176.117 0.088 0.000 1.244 1251 I CA -0.725 60.632 61.300 0.095 0.000 1.042 1251 I CB 2.030 40.099 38.000 0.115 0.000 1.277 1251 I HN 0.722 nan 8.210 nan 0.000 0.423 1252 S N 3.822 119.553 115.700 0.052 0.000 2.600 1252 S HA 0.141 4.611 4.470 0.000 0.000 0.265 1252 S C 1.272 175.896 174.600 0.040 0.000 1.325 1252 S CA 0.125 58.348 58.200 0.038 0.000 1.002 1252 S CB 1.462 64.676 63.200 0.023 0.000 0.921 1252 S HN 0.821 nan 8.310 nan 0.000 0.554 1253 S N 1.432 117.148 115.700 0.027 0.000 2.382 1253 S HA -0.130 4.340 4.470 0.000 0.000 0.228 1253 S C 1.547 176.165 174.600 0.030 0.000 1.027 1253 S CA 0.831 59.046 58.200 0.025 0.000 0.991 1253 S CB -0.587 62.620 63.200 0.012 0.000 0.823 1253 S HN 0.769 nan 8.310 nan 0.000 0.469 1254 K N 1.610 122.025 120.400 0.025 0.000 2.057 1254 K HA 0.114 4.434 4.320 0.000 0.000 0.206 1254 K C 2.588 179.206 176.600 0.031 0.000 1.050 1254 K CA 1.131 57.433 56.287 0.025 0.000 0.935 1254 K CB -0.523 31.988 32.500 0.018 0.000 0.715 1254 K HN 0.485 nan 8.250 nan 0.000 0.439 1255 A N 1.259 124.097 122.820 0.030 0.000 1.902 1255 A HA -0.185 4.135 4.320 0.000 0.000 0.217 1255 A C 2.112 179.726 177.584 0.049 0.000 1.181 1255 A CA 1.459 53.515 52.037 0.030 0.000 0.623 1255 A CB -0.380 18.635 19.000 0.025 0.000 0.818 1255 A HN 0.235 nan 8.150 nan 0.000 0.443 1256 M N -0.085 119.552 119.600 0.062 0.000 2.159 1256 M HA -0.068 4.412 4.480 0.000 0.000 0.263 1256 M C 2.223 178.574 176.300 0.086 0.000 1.063 1256 M CA 2.071 57.422 55.300 0.085 0.000 1.110 1256 M CB -0.661 31.991 32.600 0.087 0.000 1.374 1256 M HN 0.372 nan 8.290 nan 0.000 0.411 1257 S N -0.105 115.635 115.700 0.067 0.000 2.368 1257 S HA -0.106 4.364 4.470 0.000 0.000 0.225 1257 S C 1.922 176.570 174.600 0.079 0.000 1.030 1257 S CA 1.601 59.842 58.200 0.067 0.000 0.999 1257 S CB -0.498 62.731 63.200 0.049 0.000 0.844 1257 S HN 0.599 nan 8.310 nan 0.000 0.459 1258 I N 1.266 121.877 120.570 0.068 0.000 2.226 1258 I HA -0.185 3.985 4.170 0.000 0.000 0.245 1258 I C 2.511 178.696 176.117 0.113 0.000 1.100 1258 I CA 1.034 62.378 61.300 0.074 0.000 1.374 1258 I CB -0.290 37.734 38.000 0.041 0.000 1.057 1258 I HN 0.351 nan 8.210 nan 0.000 0.413 1259 M N 0.013 119.678 119.600 0.109 0.000 2.159 1259 M HA -0.197 4.283 4.480 0.000 0.000 0.263 1259 M C 2.071 178.494 176.300 0.206 0.000 1.063 1259 M CA 1.651 57.046 55.300 0.159 0.000 1.110 1259 M CB -1.633 31.044 32.600 0.128 0.000 1.374 1259 M HN 0.248 nan 8.290 nan 0.000 0.411 1260 N N 0.321 119.123 118.700 0.170 0.000 2.166 1260 N HA -0.088 4.652 4.740 0.000 0.000 0.186 1260 N C 1.592 177.191 175.510 0.149 0.000 1.019 1260 N CA 1.677 54.838 53.050 0.185 0.000 0.856 1260 N CB 0.027 38.619 38.487 0.174 0.000 0.993 1260 N HN 0.169 nan 8.380 nan 0.000 0.426 1261 S N -0.467 115.315 115.700 0.138 0.000 2.382 1261 S HA -0.080 4.390 4.470 0.000 0.000 0.228 1261 S C 1.538 176.217 174.600 0.133 0.000 1.027 1261 S CA 0.761 59.032 58.200 0.118 0.000 0.991 1261 S CB -0.493 62.773 63.200 0.109 0.000 0.823 1261 S HN 0.477 nan 8.310 nan 0.000 0.469 1262 F N 2.776 122.733 119.950 0.012 0.000 2.075 1262 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 1262 F C 2.136 177.916 175.800 -0.033 0.000 1.113 1262 F CA 1.167 59.165 58.000 -0.005 0.000 1.218 1262 F CB -0.827 38.170 39.000 -0.006 0.000 0.984 1262 F HN -0.035 nan 8.300 nan 0.000 0.472 1263 V N 1.284 121.087 119.914 -0.185 0.000 2.287 1263 V HA -0.367 3.753 4.120 0.000 0.000 0.248 1263 V C 2.346 178.237 176.094 -0.338 0.000 1.053 1263 V CA 2.276 64.311 62.300 -0.441 0.000 1.027 1263 V CB -0.956 30.511 31.823 -0.592 0.000 0.646 1263 V HN 0.407 nan 8.190 nan 0.000 0.447 1264 N N 0.070 118.684 118.700 -0.143 0.000 2.120 1264 N HA -0.184 4.556 4.740 0.000 0.000 0.188 1264 N C 1.714 177.244 175.510 0.032 0.000 1.024 1264 N CA 1.795 54.843 53.050 -0.003 0.000 0.852 1264 N CB -0.483 38.039 38.487 0.059 0.000 1.003 1264 N HN 0.578 nan 8.380 nan 0.000 0.424 1265 D N 0.889 121.271 120.400 -0.029 0.000 2.087 1265 D HA -0.102 4.538 4.640 0.000 0.000 0.192 1265 D C 1.936 178.187 176.300 -0.081 0.000 0.993 1265 D CA 0.873 54.857 54.000 -0.027 0.000 0.828 1265 D CB -0.167 40.625 40.800 -0.013 0.000 0.968 1265 D HN -0.050 nan 8.370 nan 0.000 0.448 1266 V N 0.383 120.154 119.914 -0.240 0.000 2.407 1266 V HA -0.180 3.940 4.120 0.000 0.000 0.248 1266 V C 2.276 178.283 176.094 -0.145 0.000 1.055 1266 V CA 1.668 63.811 62.300 -0.263 0.000 1.049 1266 V CB -0.807 30.705 31.823 -0.519 0.000 0.662 1266 V HN 0.241 nan 8.190 nan 0.000 0.455 1267 F N 1.486 121.299 119.950 -0.230 0.000 2.069 1267 F HA -0.224 4.303 4.527 0.000 0.000 0.298 1267 F C 2.415 178.159 175.800 -0.094 0.000 1.113 1267 F CA 2.311 60.222 58.000 -0.149 0.000 1.214 1267 F CB -0.216 38.717 39.000 -0.112 0.000 0.978 1267 F HN 0.193 nan 8.300 nan 0.000 0.474 1268 E N 0.082 120.374 120.200 0.153 0.000 2.058 1268 E HA -0.237 4.113 4.350 0.000 0.000 0.194 1268 E C 2.303 178.857 176.600 -0.078 0.000 0.997 1268 E CA 1.513 57.948 56.400 0.057 0.000 0.801 1268 E CB -0.252 29.515 29.700 0.112 0.000 0.746 1268 E HN 0.464 nan 8.360 nan 0.000 0.450 1269 R N 0.435 120.891 120.500 -0.074 0.000 2.073 1269 R HA -0.118 4.222 4.340 0.000 0.000 0.234 1269 R C 2.471 178.695 176.300 -0.125 0.000 1.134 1269 R CA 1.220 57.272 56.100 -0.081 0.000 0.952 1269 R CB -0.409 29.852 30.300 -0.065 0.000 0.850 1269 R HN 0.225 nan 8.270 nan 0.000 0.433 1270 I N 0.650 121.112 120.570 -0.179 0.000 2.179 1270 I HA -0.251 3.919 4.170 0.000 0.000 0.242 1270 I C 2.683 178.651 176.117 -0.249 0.000 1.088 1270 I CA 1.248 62.426 61.300 -0.203 0.000 1.357 1270 I CB -0.487 37.377 38.000 -0.227 0.000 1.051 1270 I HN 0.190 nan 8.210 nan 0.000 0.409 1271 A N 0.999 123.595 122.820 -0.372 0.000 1.908 1271 A HA -0.153 4.167 4.320 0.000 0.000 0.218 1271 A C 2.429 179.889 177.584 -0.206 0.000 1.181 1271 A CA 2.012 53.832 52.037 -0.362 0.000 0.627 1271 A CB -1.466 17.209 19.000 -0.541 0.000 0.818 1271 A HN 0.476 nan 8.150 nan 0.000 0.445 1272 G N -0.557 108.149 108.800 -0.156 0.000 2.418 1272 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 1272 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 1272 G C 1.409 176.245 174.900 -0.107 0.000 1.158 1272 G CA 0.959 46.001 45.100 -0.096 0.000 0.771 1272 G HN 0.505 nan 8.290 nan 0.000 0.545 1273 E N 0.880 121.012 120.200 -0.113 0.000 2.110 1273 E HA -0.087 4.263 4.350 0.000 0.000 0.193 1273 E C 2.927 179.435 176.600 -0.154 0.000 0.988 1273 E CA 1.037 57.369 56.400 -0.114 0.000 0.804 1273 E CB -0.436 29.211 29.700 -0.088 0.000 0.745 1273 E HN 0.383 nan 8.360 nan 0.000 0.458 1274 A N 0.983 123.709 122.820 -0.157 0.000 1.930 1274 A HA -0.153 4.167 4.320 0.000 0.000 0.217 1274 A C 2.395 179.865 177.584 -0.190 0.000 1.175 1274 A CA 1.782 53.719 52.037 -0.166 0.000 0.627 1274 A CB -0.493 18.407 19.000 -0.165 0.000 0.815 1274 A HN 0.241 nan 8.150 nan 0.000 0.443 1275 S N -0.506 115.092 115.700 -0.170 0.000 2.348 1275 S HA -0.186 4.284 4.470 0.000 0.000 0.221 1275 S C 2.223 176.721 174.600 -0.171 0.000 1.033 1275 S CA 1.482 59.590 58.200 -0.153 0.000 1.010 1275 S CB -0.323 62.844 63.200 -0.055 0.000 0.891 1275 S HN 0.623 nan 8.310 nan 0.000 0.442 1276 R N 0.075 120.445 120.500 -0.217 0.000 2.081 1276 R HA -0.048 4.293 4.340 0.000 0.000 0.235 1276 R C 2.336 178.086 176.300 -0.917 0.000 1.131 1276 R CA 1.456 57.261 56.100 -0.492 0.000 0.960 1276 R CB -0.687 29.295 30.300 -0.531 0.000 0.856 1276 R HN 0.376 nan 8.270 nan 0.000 0.436 1277 L N 0.915 121.776 121.223 -0.604 0.000 2.043 1277 L HA -0.175 4.165 4.340 0.000 0.000 0.212 1277 L C 2.216 178.934 176.870 -0.254 0.000 1.075 1277 L CA 2.058 56.659 54.840 -0.399 0.000 0.752 1277 L CB -0.679 41.261 42.059 -0.199 0.000 0.891 1277 L HN 0.151 nan 8.230 nan 0.000 0.432 1278 A N -1.815 120.850 122.820 -0.260 0.000 1.898 1278 A HA -0.206 4.114 4.320 0.000 0.000 0.216 1278 A C 2.204 179.670 177.584 -0.196 0.000 1.181 1278 A CA 1.496 53.398 52.037 -0.225 0.000 0.620 1278 A CB -0.849 17.974 19.000 -0.296 0.000 0.819 1278 A HN 0.644 nan 8.150 nan 0.000 0.442 1279 H N -1.360 117.638 119.070 -0.119 0.000 2.321 1279 H HA -0.130 4.426 4.556 0.000 0.000 0.300 1279 H C 1.960 177.355 175.328 0.112 0.000 1.087 1279 H CA 1.744 57.781 56.048 -0.018 0.000 1.319 1279 H CB -0.584 29.166 29.762 -0.021 0.000 1.379 1279 H HN 0.770 nan 8.280 nan 0.000 0.501 1280 Y N 0.822 121.187 120.300 0.107 0.000 2.241 1280 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 1280 Y C 1.711 177.629 175.900 0.031 0.000 1.166 1280 Y CA 0.385 58.518 58.100 0.054 0.000 1.203 1280 Y CB 0.041 38.520 38.460 0.031 0.000 0.977 1280 Y HN 0.209 nan 8.280 nan 0.000 0.529 1281 N N 0.366 119.163 118.700 0.161 0.000 2.276 1281 N HA 0.030 4.770 4.740 0.000 0.000 0.212 1281 N C -0.369 175.171 175.510 0.050 0.000 1.127 1281 N CA 0.191 53.290 53.050 0.083 0.000 0.834 1281 N CB 0.262 38.775 38.487 0.044 0.000 1.014 1281 N HN 0.231 nan 8.380 nan 0.000 0.491 1282 K N 0.834 121.275 120.400 0.069 0.000 3.156 1282 K HA -0.190 4.130 4.320 0.000 0.000 0.266 1282 K C -0.547 176.060 176.600 0.011 0.000 0.966 1282 K CA 0.666 56.985 56.287 0.052 0.000 0.719 1282 K CB -0.676 31.853 32.500 0.050 0.000 1.333 1282 K HN 0.134 nan 8.250 nan 0.000 0.468 1283 R N -0.041 120.442 120.500 -0.028 0.000 2.637 1283 R HA 0.240 4.580 4.340 0.000 0.000 0.291 1283 R C 0.946 177.187 176.300 -0.098 0.000 0.963 1283 R CA -0.356 55.712 56.100 -0.054 0.000 0.901 1283 R CB 1.686 31.948 30.300 -0.064 0.000 1.160 1283 R HN 0.261 nan 8.270 nan 0.000 0.457 1284 S N -0.971 114.685 115.700 -0.072 0.000 2.540 1284 S HA 0.117 4.587 4.470 0.000 0.000 0.218 1284 S C 0.241 174.789 174.600 -0.086 0.000 0.977 1284 S CA -0.246 57.906 58.200 -0.081 0.000 0.918 1284 S CB 0.376 63.556 63.200 -0.034 0.000 0.806 1284 S HN 0.456 nan 8.310 nan 0.000 0.496 1285 T N 2.443 116.946 114.554 -0.085 0.000 2.824 1285 T HA 0.542 4.892 4.350 0.000 0.000 0.282 1285 T C -0.550 174.095 174.700 -0.091 0.000 0.993 1285 T CA -0.447 61.609 62.100 -0.074 0.000 0.967 1285 T CB 1.486 70.325 68.868 -0.048 0.000 0.960 1285 T HN 0.208 nan 8.240 nan 0.000 0.441 1286 I N 4.164 124.679 120.570 -0.092 0.000 2.297 1286 I HA 0.285 4.455 4.170 0.000 0.000 0.291 1286 I C 1.100 177.171 176.117 -0.077 0.000 1.033 1286 I CA -0.306 60.934 61.300 -0.100 0.000 1.253 1286 I CB 0.869 38.801 38.000 -0.113 0.000 1.396 1286 I HN 0.738 nan 8.210 nan 0.000 0.476 1287 T N 0.812 115.324 114.554 -0.070 0.000 2.937 1287 T HA 0.201 4.551 4.350 0.000 0.000 0.283 1287 T C 1.295 175.958 174.700 -0.061 0.000 1.012 1287 T CA -0.155 61.912 62.100 -0.055 0.000 0.997 1287 T CB 1.580 70.424 68.868 -0.040 0.000 1.136 1287 T HN 0.548 nan 8.240 nan 0.000 0.551 1288 S N -0.024 115.645 115.700 -0.052 0.000 2.420 1288 S HA -0.224 4.246 4.470 0.000 0.000 0.237 1288 S C 2.021 176.591 174.600 -0.051 0.000 1.023 1288 S CA 1.153 59.320 58.200 -0.055 0.000 0.991 1288 S CB -0.745 62.429 63.200 -0.043 0.000 0.792 1288 S HN 0.805 nan 8.310 nan 0.000 0.488 1289 R N 1.501 121.975 120.500 -0.044 0.000 2.075 1289 R HA -0.071 4.269 4.340 0.000 0.000 0.232 1289 R C 2.161 178.431 176.300 -0.051 0.000 1.126 1289 R CA 1.631 57.707 56.100 -0.040 0.000 0.963 1289 R CB -0.163 30.118 30.300 -0.032 0.000 0.858 1289 R HN 0.538 nan 8.270 nan 0.000 0.435 1290 E N 0.704 120.866 120.200 -0.064 0.000 2.152 1290 E HA -0.161 4.189 4.350 0.000 0.000 0.192 1290 E C 2.029 178.577 176.600 -0.087 0.000 0.983 1290 E CA 0.636 56.988 56.400 -0.079 0.000 0.818 1290 E CB -0.207 29.432 29.700 -0.102 0.000 0.758 1290 E HN 0.374 nan 8.360 nan 0.000 0.467 1291 I N 1.617 122.133 120.570 -0.090 0.000 2.226 1291 I HA -0.256 3.914 4.170 0.000 0.000 0.245 1291 I C 2.689 178.759 176.117 -0.079 0.000 1.100 1291 I CA 1.295 62.536 61.300 -0.099 0.000 1.374 1291 I CB -1.006 36.934 38.000 -0.100 0.000 1.057 1291 I HN 0.205 nan 8.210 nan 0.000 0.413 1292 Q N 0.534 120.298 119.800 -0.061 0.000 2.084 1292 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 1292 Q C 2.118 178.092 176.000 -0.043 0.000 0.978 1292 Q CA 2.382 58.157 55.803 -0.047 0.000 0.844 1292 Q CB 0.050 28.766 28.738 -0.037 0.000 0.898 1292 Q HN 0.406 nan 8.270 nan 0.000 0.426 1293 T N 0.473 115.001 114.554 -0.044 0.000 2.821 1293 T HA -0.089 4.261 4.350 0.000 0.000 0.267 1293 T C 1.748 176.424 174.700 -0.041 0.000 1.046 1293 T CA 1.111 63.190 62.100 -0.035 0.000 1.139 1293 T CB -0.343 68.506 68.868 -0.032 0.000 0.871 1293 T HN 0.470 nan 8.240 nan 0.000 0.454 1294 A N 0.914 123.698 122.820 -0.060 0.000 1.933 1294 A HA -0.037 4.283 4.320 0.000 0.000 0.218 1294 A C 2.551 180.100 177.584 -0.058 0.000 1.175 1294 A CA 1.187 53.183 52.037 -0.068 0.000 0.628 1294 A CB -0.948 17.992 19.000 -0.100 0.000 0.814 1294 A HN 0.359 nan 8.150 nan 0.000 0.444 1295 V N -0.165 119.715 119.914 -0.057 0.000 2.407 1295 V HA -0.244 3.876 4.120 0.000 0.000 0.248 1295 V C 2.628 178.706 176.094 -0.027 0.000 1.055 1295 V CA 2.189 64.462 62.300 -0.045 0.000 1.049 1295 V CB -0.753 31.045 31.823 -0.042 0.000 0.662 1295 V HN 0.525 nan 8.190 nan 0.000 0.455 1296 R N -0.565 119.920 120.500 -0.024 0.000 2.092 1296 R HA -0.026 4.314 4.340 0.000 0.000 0.231 1296 R C 2.244 178.539 176.300 -0.009 0.000 1.119 1296 R CA 1.170 57.262 56.100 -0.014 0.000 0.970 1296 R CB -0.278 30.013 30.300 -0.014 0.000 0.864 1296 R HN 0.422 nan 8.270 nan 0.000 0.440 1297 L N 0.045 121.261 121.223 -0.012 0.000 2.109 1297 L HA -0.147 4.193 4.340 0.000 0.000 0.207 1297 L C 2.226 179.094 176.870 -0.004 0.000 1.086 1297 L CA 0.688 55.526 54.840 -0.004 0.000 0.760 1297 L CB -0.223 41.834 42.059 -0.004 0.000 0.910 1297 L HN 0.178 nan 8.230 nan 0.000 0.437 1298 L N -0.704 120.510 121.223 -0.014 0.000 2.127 1298 L HA 0.108 4.448 4.340 0.000 0.000 0.203 1298 L C 0.839 177.709 176.870 0.000 0.000 1.080 1298 L CA 1.039 55.871 54.840 -0.012 0.000 0.768 1298 L CB 0.162 42.202 42.059 -0.032 0.000 0.924 1298 L HN -0.039 nan 8.230 nan 0.000 0.444 1299 L N 0.872 122.096 121.223 0.002 0.000 2.350 1299 L HA 0.348 4.688 4.340 0.000 0.000 0.275 1299 L C -1.956 174.927 176.870 0.022 0.000 1.099 1299 L CA -2.040 52.811 54.840 0.018 0.000 0.808 1299 L CB 0.086 42.159 42.059 0.023 0.000 1.149 1299 L HN -0.071 nan 8.230 nan 0.000 0.442 1300 P HA 0.046 nan 4.420 nan 0.000 0.271 1300 P C 0.790 178.110 177.300 0.033 0.000 1.218 1300 P CA 0.224 63.342 63.100 0.029 0.000 0.780 1300 P CB 1.035 32.754 31.700 0.032 0.000 0.901 1301 G N 2.648 111.464 108.800 0.027 0.000 3.889 1301 G HA2 -0.408 3.552 3.960 0.000 0.000 0.260 1301 G HA3 -0.408 3.552 3.960 0.000 0.000 0.260 1301 G C 1.425 176.351 174.900 0.042 0.000 0.899 1301 G CA 1.475 46.591 45.100 0.027 0.000 0.756 1301 G HN 0.503 nan 8.290 nan 0.000 1.407 1302 E N 0.412 120.650 120.200 0.064 0.000 2.118 1302 E HA -0.002 4.348 4.350 0.000 0.000 0.195 1302 E C 2.768 179.484 176.600 0.195 0.000 0.992 1302 E CA 0.901 57.377 56.400 0.126 0.000 0.804 1302 E CB -0.416 29.362 29.700 0.131 0.000 0.741 1302 E HN 0.539 nan 8.360 nan 0.000 0.458 1303 L N -0.627 120.670 121.223 0.122 0.000 2.083 1303 L HA -0.156 4.184 4.340 0.000 0.000 0.209 1303 L C 2.352 179.282 176.870 0.100 0.000 1.083 1303 L CA 1.078 55.988 54.840 0.116 0.000 0.752 1303 L CB -0.499 41.606 42.059 0.077 0.000 0.899 1303 L HN 0.178 nan 8.230 nan 0.000 0.433 1304 A N -0.065 122.791 122.820 0.061 0.000 1.898 1304 A HA -0.219 4.101 4.320 0.000 0.000 0.216 1304 A C 2.239 179.828 177.584 0.009 0.000 1.181 1304 A CA 1.601 53.655 52.037 0.028 0.000 0.620 1304 A CB -0.303 18.704 19.000 0.012 0.000 0.819 1304 A HN 0.172 nan 8.150 nan 0.000 0.442 1305 K N -0.280 120.112 120.400 -0.013 0.000 2.020 1305 K HA -0.147 4.173 4.320 0.000 0.000 0.212 1305 K C 1.982 178.486 176.600 -0.160 0.000 1.050 1305 K CA 1.967 58.186 56.287 -0.113 0.000 0.929 1305 K CB -0.510 31.870 32.500 -0.199 0.000 0.714 1305 K HN 0.687 nan 8.250 nan 0.000 0.443 1306 H N -0.765 118.306 119.070 0.002 0.000 2.389 1306 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 1306 H C 1.930 177.258 175.328 0.001 0.000 1.081 1306 H CA 1.340 57.389 56.048 0.002 0.000 1.345 1306 H CB -0.143 29.622 29.762 0.005 0.000 1.393 1306 H HN 0.261 nan 8.280 nan 0.000 0.520 1307 A N 0.895 123.780 122.820 0.108 0.000 1.902 1307 A HA -0.118 4.202 4.320 0.000 0.000 0.217 1307 A C 2.823 180.418 177.584 0.019 0.000 1.181 1307 A CA 1.545 53.614 52.037 0.054 0.000 0.623 1307 A CB -0.874 18.147 19.000 0.034 0.000 0.818 1307 A HN 0.194 nan 8.150 nan 0.000 0.443 1308 V N -0.138 119.777 119.914 0.002 0.000 2.295 1308 V HA -0.234 3.886 4.120 0.000 0.000 0.246 1308 V C 2.813 178.898 176.094 -0.014 0.000 1.049 1308 V CA 2.372 64.662 62.300 -0.016 0.000 1.024 1308 V CB -0.835 30.971 31.823 -0.028 0.000 0.648 1308 V HN 0.570 nan 8.190 nan 0.000 0.447 1309 S N -0.620 115.069 115.700 -0.019 0.000 2.356 1309 S HA -0.190 4.280 4.470 0.000 0.000 0.223 1309 S C 1.986 176.591 174.600 0.009 0.000 1.032 1309 S CA 1.329 59.521 58.200 -0.012 0.000 1.005 1309 S CB -0.304 62.883 63.200 -0.023 0.000 0.867 1309 S HN 0.590 nan 8.310 nan 0.000 0.449 1310 E N 1.024 121.239 120.200 0.025 0.000 2.051 1310 E HA -0.069 4.282 4.350 0.000 0.000 0.192 1310 E C 2.357 178.965 176.600 0.012 0.000 0.991 1310 E CA 1.169 57.586 56.400 0.027 0.000 0.799 1310 E CB -0.998 28.724 29.700 0.037 0.000 0.748 1310 E HN 0.530 nan 8.360 nan 0.000 0.449 1311 G N 0.752 109.553 108.800 0.003 0.000 2.433 1311 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 1311 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 1311 G C 1.738 176.634 174.900 -0.007 0.000 1.186 1311 G CA 1.641 46.735 45.100 -0.011 0.000 0.779 1311 G HN 0.254 nan 8.290 nan 0.000 0.543 1312 T N 0.429 114.980 114.554 -0.005 0.000 2.684 1312 T HA -0.136 4.214 4.350 0.000 0.000 0.267 1312 T C 2.245 176.952 174.700 0.012 0.000 1.036 1312 T CA 1.719 63.819 62.100 -0.000 0.000 1.148 1312 T CB -0.184 68.682 68.868 -0.004 0.000 0.863 1312 T HN 0.411 nan 8.240 nan 0.000 0.436 1313 K N 1.027 121.435 120.400 0.014 0.000 2.063 1313 K HA -0.061 4.259 4.320 0.000 0.000 0.208 1313 K C 2.436 179.056 176.600 0.033 0.000 1.048 1313 K CA 1.335 57.635 56.287 0.022 0.000 0.928 1313 K CB -0.358 32.155 32.500 0.022 0.000 0.713 1313 K HN 0.284 nan 8.250 nan 0.000 0.442 1314 A N 0.281 123.119 122.820 0.029 0.000 1.898 1314 A HA -0.088 4.233 4.320 0.000 0.000 0.216 1314 A C 2.223 179.847 177.584 0.066 0.000 1.181 1314 A CA 1.587 53.648 52.037 0.039 0.000 0.620 1314 A CB -0.530 18.476 19.000 0.011 0.000 0.819 1314 A HN 0.174 nan 8.150 nan 0.000 0.442 1315 V N -0.343 119.596 119.914 0.043 0.000 2.358 1315 V HA -0.199 3.921 4.120 0.000 0.000 0.246 1315 V C 2.729 178.893 176.094 0.117 0.000 1.047 1315 V CA 2.400 64.742 62.300 0.071 0.000 1.035 1315 V CB -1.235 30.604 31.823 0.027 0.000 0.658 1315 V HN 0.592 nan 8.190 nan 0.000 0.452 1316 T N -0.237 114.359 114.554 0.071 0.000 2.746 1316 T HA -0.262 4.088 4.350 0.000 0.000 0.267 1316 T C 1.943 176.681 174.700 0.063 0.000 1.039 1316 T CA 2.005 64.139 62.100 0.057 0.000 1.142 1316 T CB -0.188 68.701 68.868 0.034 0.000 0.866 1316 T HN 0.483 nan 8.240 nan 0.000 0.444 1317 K N -0.111 120.333 120.400 0.073 0.000 2.025 1317 K HA -0.133 4.187 4.320 0.000 0.000 0.207 1317 K C 2.221 178.872 176.600 0.085 0.000 1.049 1317 K CA 1.104 57.430 56.287 0.066 0.000 0.933 1317 K CB -0.369 32.171 32.500 0.066 0.000 0.714 1317 K HN 0.364 nan 8.250 nan 0.000 0.438 1318 Y N 1.737 122.038 120.300 0.002 0.000 2.207 1318 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 1318 Y C 2.072 177.972 175.900 0.001 0.000 1.156 1318 Y CA 2.275 60.377 58.100 0.002 0.000 1.182 1318 Y CB -0.494 37.967 38.460 0.001 0.000 0.979 1318 Y HN 0.082 nan 8.280 nan 0.000 0.521 1319 T N -0.618 113.976 114.554 0.067 0.000 2.821 1319 T HA -0.168 4.182 4.350 0.000 0.000 0.267 1319 T C 2.015 176.673 174.700 -0.070 0.000 1.046 1319 T CA 1.586 63.677 62.100 -0.015 0.000 1.139 1319 T CB -0.551 68.352 68.868 0.058 0.000 0.871 1319 T HN 0.577 nan 8.240 nan 0.000 0.454 1320 S N 0.942 116.618 115.700 -0.041 0.000 2.547 1320 S HA 0.318 4.788 4.470 0.000 0.000 0.235 1320 S C 0.804 175.363 174.600 -0.069 0.000 0.980 1320 S CA 0.134 58.310 58.200 -0.040 0.000 0.941 1320 S CB -0.295 62.896 63.200 -0.016 0.000 0.763 1320 S HN 0.496 nan 8.310 nan 0.000 0.532 1321 A N 1.060 123.806 122.820 -0.124 0.000 2.281 1321 A HA 0.730 5.050 4.320 0.000 0.000 0.329 1321 A C 0.127 177.609 177.584 -0.171 0.000 1.122 1321 A CA -0.947 51.006 52.037 -0.141 0.000 0.850 1321 A CB 0.988 19.889 19.000 -0.166 0.000 1.207 1321 A HN 0.393 nan 8.150 nan 0.000 0.495 1322 K N 0.000 120.322 120.400 -0.130 0.000 2.780 1322 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1322 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 1322 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543