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 1p3b_1_D DATA FIRST_RESID 1229 DATA SEQUENCE SRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 1229 S HA 0.000 nan 4.470 nan 0.000 0.327 1229 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1229 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 1229 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 1230 R N 2.916 123.405 120.500 -0.019 0.000 2.974 1230 R HA -0.216 4.125 4.340 0.002 0.000 0.258 1230 R C -0.510 175.773 176.300 -0.029 0.000 0.892 1230 R CA 1.113 57.199 56.100 -0.024 0.000 0.664 1230 R CB -2.032 28.254 30.300 -0.023 0.000 1.478 1230 R HN 0.628 nan 8.270 nan 0.000 0.498 1231 K N 2.113 122.497 120.400 -0.027 0.000 2.349 1231 K HA 0.169 4.491 4.320 0.002 0.000 0.288 1231 K C -0.537 176.038 176.600 -0.042 0.000 1.058 1231 K CA -0.272 55.996 56.287 -0.032 0.000 0.953 1231 K CB 1.094 33.581 32.500 -0.022 0.000 0.997 1231 K HN 0.577 nan 8.250 nan 0.000 0.477 1232 E N 1.355 121.518 120.200 -0.061 0.000 2.371 1232 E HA 0.121 4.472 4.350 0.002 0.000 0.257 1232 E C -0.447 176.095 176.600 -0.096 0.000 1.134 1232 E CA -0.236 56.111 56.400 -0.087 0.000 0.919 1232 E CB 1.296 30.920 29.700 -0.127 0.000 1.025 1232 E HN 0.691 nan 8.360 nan 0.000 0.438 1233 S N -0.182 115.450 115.700 -0.114 0.000 2.643 1233 S HA 0.295 4.766 4.470 0.002 0.000 0.270 1233 S C -1.133 173.417 174.600 -0.084 0.000 1.166 1233 S CA -0.575 57.584 58.200 -0.068 0.000 0.815 1233 S CB 0.416 63.626 63.200 0.017 0.000 1.139 1233 S HN 0.540 nan 8.310 nan 0.000 0.472 1234 Y N 0.911 121.296 120.300 0.142 0.000 2.467 1234 Y HA 0.378 4.930 4.550 0.003 0.000 0.250 1234 Y C 2.249 178.299 175.900 0.250 0.000 1.155 1234 Y CA 0.404 58.678 58.100 0.290 0.000 1.249 1234 Y CB -0.017 38.552 38.460 0.183 0.000 1.146 1234 Y HN 0.750 nan 8.280 nan 0.000 0.524 1235 A N 1.284 124.252 122.820 0.248 0.000 1.971 1235 A HA -0.263 4.058 4.320 0.002 0.000 0.222 1235 A C 2.112 179.748 177.584 0.086 0.000 1.182 1235 A CA 2.393 54.523 52.037 0.155 0.000 0.649 1235 A CB -1.141 17.911 19.000 0.087 0.000 0.818 1235 A HN 0.664 nan 8.150 nan 0.000 0.458 1236 I N -4.464 116.047 120.570 -0.098 0.000 2.439 1236 I HA -0.173 3.999 4.170 0.002 0.000 0.251 1236 I C 2.250 178.256 176.117 -0.186 0.000 1.139 1236 I CA 1.395 62.564 61.300 -0.218 0.000 1.438 1236 I CB -0.603 37.132 38.000 -0.441 0.000 1.085 1236 I HN 0.313 nan 8.210 nan 0.000 0.427 1237 Y N 1.320 121.712 120.300 0.152 0.000 2.220 1237 Y HA -0.038 4.512 4.550 0.001 0.000 0.291 1237 Y C 2.768 178.754 175.900 0.144 0.000 1.129 1237 Y CA 1.063 59.252 58.100 0.148 0.000 1.161 1237 Y CB -0.790 37.773 38.460 0.171 0.000 0.997 1237 Y HN -0.085 nan 8.280 nan 0.000 0.522 1238 V N -0.445 119.652 119.914 0.305 0.000 2.255 1238 V HA -0.359 3.762 4.120 0.002 0.000 0.247 1238 V C 2.042 178.225 176.094 0.148 0.000 1.051 1238 V CA 2.136 64.561 62.300 0.209 0.000 1.018 1238 V CB -0.817 31.128 31.823 0.203 0.000 0.641 1238 V HN 0.436 nan 8.190 nan 0.000 0.445 1239 Y N 0.939 121.278 120.300 0.064 0.000 2.151 1239 Y HA -0.296 4.255 4.550 0.002 0.000 0.284 1239 Y C 2.479 178.400 175.900 0.034 0.000 1.166 1239 Y CA 2.066 60.186 58.100 0.033 0.000 1.163 1239 Y CB -0.203 38.257 38.460 0.000 0.000 0.974 1239 Y HN 0.227 nan 8.280 nan 0.000 0.511 1240 K N -0.760 119.710 120.400 0.116 0.000 1.978 1240 K HA -0.198 4.123 4.320 0.002 0.000 0.214 1240 K C 1.937 178.525 176.600 -0.019 0.000 1.049 1240 K CA 2.117 58.440 56.287 0.060 0.000 0.939 1240 K CB -0.797 31.770 32.500 0.112 0.000 0.721 1240 K HN 0.141 nan 8.250 nan 0.000 0.441 1241 V N 2.066 121.996 119.914 0.026 0.000 2.278 1241 V HA -0.286 3.835 4.120 0.002 0.000 0.251 1241 V C 2.298 178.349 176.094 -0.072 0.000 1.062 1241 V CA 1.810 64.110 62.300 -0.001 0.000 1.038 1241 V CB -0.658 31.190 31.823 0.042 0.000 0.646 1241 V HN 0.287 nan 8.190 nan 0.000 0.447 1242 L N 0.521 121.674 121.223 -0.117 0.000 2.013 1242 L HA -0.189 4.152 4.340 0.002 0.000 0.212 1242 L C 2.429 179.175 176.870 -0.206 0.000 1.073 1242 L CA 2.047 56.784 54.840 -0.173 0.000 0.753 1242 L CB -0.872 41.023 42.059 -0.272 0.000 0.890 1242 L HN 0.196 nan 8.230 nan 0.000 0.432 1243 K N -0.193 120.035 120.400 -0.286 0.000 2.209 1243 K HA -0.151 4.170 4.320 0.002 0.000 0.204 1243 K C 2.060 178.595 176.600 -0.108 0.000 1.048 1243 K CA 1.373 57.538 56.287 -0.202 0.000 0.940 1243 K CB -0.515 31.875 32.500 -0.183 0.000 0.729 1243 K HN 0.615 nan 8.250 nan 0.000 0.451 1244 Q N 0.360 120.102 119.800 -0.098 0.000 2.046 1244 Q HA -0.095 4.247 4.340 0.002 0.000 0.200 1244 Q C 2.203 178.132 176.000 -0.119 0.000 0.975 1244 Q CA 1.747 57.504 55.803 -0.076 0.000 0.836 1244 Q CB -0.212 28.494 28.738 -0.053 0.000 0.896 1244 Q HN 0.281 nan 8.270 nan 0.000 0.428 1245 V N -1.823 117.978 119.914 -0.188 0.000 2.323 1245 V HA -0.086 4.035 4.120 0.002 0.000 0.244 1245 V C 0.761 176.553 176.094 -0.503 0.000 1.041 1245 V CA 1.245 63.323 62.300 -0.370 0.000 1.025 1245 V CB -0.354 31.181 31.823 -0.480 0.000 0.656 1245 V HN 0.283 nan 8.190 nan 0.000 0.451 1246 H N 0.285 119.322 119.070 -0.055 0.000 2.569 1246 H HA 0.392 4.949 4.556 0.002 0.000 0.247 1246 H C -2.287 173.002 175.328 -0.065 0.000 1.346 1246 H CA -2.356 53.662 56.048 -0.051 0.000 1.502 1246 H CB 1.165 30.897 29.762 -0.049 0.000 1.512 1246 H HN 0.275 nan 8.280 nan 0.000 0.502 1247 P HA -0.125 nan 4.420 nan 0.000 0.220 1247 P C 0.644 177.951 177.300 0.013 0.000 1.144 1247 P CA 1.318 64.418 63.100 -0.000 0.000 0.800 1247 P CB 0.500 32.202 31.700 0.004 0.000 0.772 1248 D N -2.802 117.617 120.400 0.032 0.000 2.431 1248 D HA 0.082 4.723 4.640 0.002 0.000 0.213 1248 D C 0.133 176.446 176.300 0.022 0.000 1.130 1248 D CA 0.446 54.461 54.000 0.026 0.000 0.834 1248 D CB 0.244 41.057 40.800 0.021 0.000 0.985 1248 D HN 0.099 nan 8.370 nan 0.000 0.504 1249 T N 0.252 114.820 114.554 0.024 0.000 2.875 1249 T HA 0.599 4.950 4.350 0.002 0.000 0.284 1249 T C 0.537 175.246 174.700 0.014 0.000 0.995 1249 T CA -0.562 61.545 62.100 0.012 0.000 1.060 1249 T CB 2.191 71.063 68.868 0.007 0.000 0.967 1249 T HN 0.004 nan 8.240 nan 0.000 0.476 1250 G N 0.904 109.727 108.800 0.038 0.000 2.820 1250 G HA2 0.789 4.750 3.960 0.002 0.000 0.291 1250 G HA3 0.789 4.750 3.960 0.002 0.000 0.291 1250 G C -1.407 173.541 174.900 0.081 0.000 1.323 1250 G CA -0.700 44.454 45.100 0.091 0.000 1.055 1250 G HN 0.785 nan 8.290 nan 0.000 0.520 1251 I N 0.343 120.992 120.570 0.131 0.000 2.569 1251 I HA 0.390 4.561 4.170 0.002 0.000 0.290 1251 I C 0.475 176.645 176.117 0.087 0.000 1.088 1251 I CA -0.736 60.622 61.300 0.098 0.000 1.047 1251 I CB 2.042 40.110 38.000 0.112 0.000 1.237 1251 I HN 0.692 nan 8.210 nan 0.000 0.421 1252 S N 3.917 119.650 115.700 0.055 0.000 2.589 1252 S HA 0.087 4.558 4.470 0.002 0.000 0.265 1252 S C 1.294 175.920 174.600 0.044 0.000 1.342 1252 S CA 0.118 58.342 58.200 0.041 0.000 1.005 1252 S CB 1.407 64.624 63.200 0.027 0.000 0.909 1252 S HN 0.801 nan 8.310 nan 0.000 0.555 1253 S N 1.782 117.502 115.700 0.033 0.000 2.368 1253 S HA -0.155 4.317 4.470 0.002 0.000 0.225 1253 S C 1.588 176.208 174.600 0.035 0.000 1.030 1253 S CA 0.959 59.178 58.200 0.031 0.000 0.999 1253 S CB -0.643 62.568 63.200 0.018 0.000 0.844 1253 S HN 0.783 nan 8.310 nan 0.000 0.459 1254 K N 1.800 122.218 120.400 0.029 0.000 2.026 1254 K HA 0.059 4.381 4.320 0.002 0.000 0.208 1254 K C 2.615 179.236 176.600 0.035 0.000 1.048 1254 K CA 1.204 57.508 56.287 0.028 0.000 0.929 1254 K CB -0.628 31.884 32.500 0.021 0.000 0.713 1254 K HN 0.479 nan 8.250 nan 0.000 0.439 1255 A N 1.329 124.170 122.820 0.034 0.000 1.908 1255 A HA -0.228 4.093 4.320 0.002 0.000 0.218 1255 A C 2.141 179.758 177.584 0.055 0.000 1.181 1255 A CA 1.775 53.834 52.037 0.036 0.000 0.627 1255 A CB -0.459 18.560 19.000 0.033 0.000 0.818 1255 A HN 0.260 nan 8.150 nan 0.000 0.445 1256 M N -0.129 119.511 119.600 0.067 0.000 2.159 1256 M HA -0.072 4.409 4.480 0.002 0.000 0.263 1256 M C 2.233 178.587 176.300 0.090 0.000 1.063 1256 M CA 2.016 57.370 55.300 0.089 0.000 1.110 1256 M CB -0.745 31.910 32.600 0.091 0.000 1.374 1256 M HN 0.392 nan 8.290 nan 0.000 0.411 1257 S N -0.104 115.638 115.700 0.070 0.000 2.353 1257 S HA -0.137 4.334 4.470 0.002 0.000 0.222 1257 S C 1.817 176.466 174.600 0.081 0.000 1.035 1257 S CA 1.742 59.984 58.200 0.070 0.000 1.025 1257 S CB -0.405 62.825 63.200 0.051 0.000 0.902 1257 S HN 0.469 nan 8.310 nan 0.000 0.440 1258 I N 2.010 122.622 120.570 0.070 0.000 2.151 1258 I HA -0.181 3.990 4.170 0.002 0.000 0.243 1258 I C 2.493 178.681 176.117 0.119 0.000 1.080 1258 I CA 1.377 62.723 61.300 0.076 0.000 1.339 1258 I CB -0.550 37.475 38.000 0.042 0.000 1.039 1258 I HN 0.343 nan 8.210 nan 0.000 0.409 1259 M N -0.486 119.182 119.600 0.114 0.000 2.149 1259 M HA -0.234 4.247 4.480 0.002 0.000 0.261 1259 M C 2.122 178.544 176.300 0.203 0.000 1.064 1259 M CA 1.581 56.981 55.300 0.166 0.000 1.102 1259 M CB -1.647 31.034 32.600 0.134 0.000 1.369 1259 M HN 0.312 nan 8.290 nan 0.000 0.408 1260 N N 0.009 118.807 118.700 0.164 0.000 2.142 1260 N HA -0.065 4.676 4.740 0.002 0.000 0.186 1260 N C 1.602 177.193 175.510 0.135 0.000 1.023 1260 N CA 1.552 54.705 53.050 0.171 0.000 0.852 1260 N CB 0.039 38.629 38.487 0.173 0.000 0.998 1260 N HN 0.180 nan 8.380 nan 0.000 0.424 1261 S N -0.196 115.581 115.700 0.129 0.000 2.368 1261 S HA -0.107 4.364 4.470 0.002 0.000 0.225 1261 S C 1.536 176.210 174.600 0.124 0.000 1.030 1261 S CA 0.790 59.056 58.200 0.109 0.000 0.999 1261 S CB -0.520 62.742 63.200 0.102 0.000 0.844 1261 S HN 0.447 nan 8.310 nan 0.000 0.459 1262 F N 2.933 122.886 119.950 0.005 0.000 2.025 1262 F HA -0.185 4.343 4.527 0.002 0.000 0.297 1262 F C 2.197 177.975 175.800 -0.037 0.000 1.132 1262 F CA 1.299 59.292 58.000 -0.011 0.000 1.191 1262 F CB -1.052 37.939 39.000 -0.014 0.000 0.963 1262 F HN -0.023 nan 8.300 nan 0.000 0.481 1263 V N 1.444 121.165 119.914 -0.321 0.000 2.252 1263 V HA -0.404 3.718 4.120 0.002 0.000 0.249 1263 V C 2.400 178.272 176.094 -0.369 0.000 1.056 1263 V CA 2.392 64.363 62.300 -0.548 0.000 1.022 1263 V CB -0.979 30.435 31.823 -0.682 0.000 0.641 1263 V HN 0.443 nan 8.190 nan 0.000 0.445 1264 N N -0.106 118.489 118.700 -0.175 0.000 2.149 1264 N HA -0.201 4.540 4.740 0.002 0.000 0.188 1264 N C 1.668 177.186 175.510 0.014 0.000 1.019 1264 N CA 1.813 54.847 53.050 -0.026 0.000 0.857 1264 N CB -0.367 38.141 38.487 0.034 0.000 0.997 1264 N HN 0.608 nan 8.380 nan 0.000 0.426 1265 D N 0.997 121.368 120.400 -0.048 0.000 2.077 1265 D HA -0.099 4.542 4.640 0.002 0.000 0.193 1265 D C 2.012 178.271 176.300 -0.067 0.000 0.989 1265 D CA 0.900 54.882 54.000 -0.030 0.000 0.831 1265 D CB -0.212 40.579 40.800 -0.014 0.000 0.979 1265 D HN -0.089 nan 8.370 nan 0.000 0.449 1266 V N 0.470 120.256 119.914 -0.214 0.000 2.324 1266 V HA -0.233 3.888 4.120 0.002 0.000 0.250 1266 V C 2.310 178.335 176.094 -0.115 0.000 1.060 1266 V CA 1.880 64.048 62.300 -0.220 0.000 1.042 1266 V CB -0.835 30.730 31.823 -0.430 0.000 0.650 1266 V HN 0.239 nan 8.190 nan 0.000 0.450 1267 F N 1.290 121.111 119.950 -0.214 0.000 2.025 1267 F HA -0.261 4.267 4.527 0.001 0.000 0.297 1267 F C 2.489 178.236 175.800 -0.088 0.000 1.132 1267 F CA 2.458 60.376 58.000 -0.136 0.000 1.191 1267 F CB -0.345 38.597 39.000 -0.096 0.000 0.963 1267 F HN 0.188 nan 8.300 nan 0.000 0.481 1268 E N -0.008 120.337 120.200 0.242 0.000 2.070 1268 E HA -0.277 4.074 4.350 0.002 0.000 0.197 1268 E C 2.289 178.870 176.600 -0.032 0.000 1.004 1268 E CA 1.715 58.190 56.400 0.125 0.000 0.805 1268 E CB -0.288 29.484 29.700 0.120 0.000 0.744 1268 E HN 0.455 nan 8.360 nan 0.000 0.451 1269 R N 0.411 120.885 120.500 -0.043 0.000 2.080 1269 R HA -0.153 4.188 4.340 0.002 0.000 0.236 1269 R C 2.493 178.730 176.300 -0.104 0.000 1.137 1269 R CA 1.427 57.490 56.100 -0.063 0.000 0.943 1269 R CB -0.523 29.745 30.300 -0.053 0.000 0.846 1269 R HN 0.266 nan 8.270 nan 0.000 0.431 1270 I N 0.623 121.101 120.570 -0.154 0.000 2.202 1270 I HA -0.208 3.963 4.170 0.002 0.000 0.242 1270 I C 2.697 178.683 176.117 -0.218 0.000 1.091 1270 I CA 1.185 62.377 61.300 -0.180 0.000 1.368 1270 I CB -0.613 37.260 38.000 -0.212 0.000 1.058 1270 I HN 0.170 nan 8.210 nan 0.000 0.410 1271 A N 1.208 123.835 122.820 -0.321 0.000 1.940 1271 A HA -0.139 4.182 4.320 0.002 0.000 0.219 1271 A C 2.411 179.892 177.584 -0.171 0.000 1.176 1271 A CA 1.974 53.827 52.037 -0.307 0.000 0.631 1271 A CB -1.367 17.372 19.000 -0.436 0.000 0.814 1271 A HN 0.486 nan 8.150 nan 0.000 0.446 1272 G N -0.785 107.934 108.800 -0.135 0.000 2.433 1272 G HA2 -0.201 3.761 3.960 0.002 0.000 0.216 1272 G HA3 -0.201 3.761 3.960 0.002 0.000 0.216 1272 G C 1.485 176.312 174.900 -0.120 0.000 1.186 1272 G CA 0.934 45.972 45.100 -0.104 0.000 0.779 1272 G HN 0.424 nan 8.290 nan 0.000 0.543 1273 E N 0.834 120.967 120.200 -0.111 0.000 2.110 1273 E HA -0.069 4.282 4.350 0.002 0.000 0.193 1273 E C 2.945 179.464 176.600 -0.135 0.000 0.988 1273 E CA 0.972 57.305 56.400 -0.111 0.000 0.804 1273 E CB -0.506 29.148 29.700 -0.077 0.000 0.745 1273 E HN 0.300 nan 8.360 nan 0.000 0.458 1274 A N 0.906 123.650 122.820 -0.127 0.000 1.859 1274 A HA -0.261 4.060 4.320 0.002 0.000 0.217 1274 A C 2.438 179.961 177.584 -0.103 0.000 1.198 1274 A CA 2.510 54.477 52.037 -0.115 0.000 0.629 1274 A CB -1.116 17.807 19.000 -0.128 0.000 0.830 1274 A HN 0.320 nan 8.150 nan 0.000 0.446 1275 S N -0.448 115.197 115.700 -0.092 0.000 2.389 1275 S HA -0.316 4.155 4.470 0.002 0.000 0.229 1275 S C 2.189 176.769 174.600 -0.033 0.000 1.048 1275 S CA 2.113 60.295 58.200 -0.030 0.000 1.117 1275 S CB -0.447 62.696 63.200 -0.095 0.000 1.020 1275 S HN 0.615 nan 8.310 nan 0.000 0.430 1276 R N -0.004 120.331 120.500 -0.275 0.000 2.091 1276 R HA -0.094 4.247 4.340 0.002 0.000 0.238 1276 R C 2.352 178.159 176.300 -0.821 0.000 1.136 1276 R CA 1.520 57.249 56.100 -0.619 0.000 0.959 1276 R CB -0.751 29.148 30.300 -0.669 0.000 0.856 1276 R HN 0.358 nan 8.270 nan 0.000 0.437 1277 L N 0.938 121.885 121.223 -0.461 0.000 1.971 1277 L HA -0.233 4.108 4.340 0.002 0.000 0.215 1277 L C 2.390 179.175 176.870 -0.141 0.000 1.072 1277 L CA 2.200 56.882 54.840 -0.263 0.000 0.758 1277 L CB -1.033 40.954 42.059 -0.120 0.000 0.889 1277 L HN 0.212 nan 8.230 nan 0.000 0.433 1278 A N -1.698 121.069 122.820 -0.088 0.000 1.883 1278 A HA -0.293 4.028 4.320 0.002 0.000 0.217 1278 A C 2.123 179.666 177.584 -0.069 0.000 1.186 1278 A CA 2.051 54.049 52.037 -0.065 0.000 0.624 1278 A CB -1.014 17.940 19.000 -0.077 0.000 0.822 1278 A HN 0.658 nan 8.150 nan 0.000 0.444 1279 H N -1.553 117.436 119.070 -0.135 0.000 2.267 1279 H HA -0.167 4.390 4.556 0.002 0.000 0.297 1279 H C 1.837 177.220 175.328 0.091 0.000 1.080 1279 H CA 2.235 58.255 56.048 -0.046 0.000 1.278 1279 H CB -0.654 29.065 29.762 -0.072 0.000 1.365 1279 H HN 0.694 nan 8.280 nan 0.000 0.489 1280 Y N 0.089 120.460 120.300 0.117 0.000 2.348 1280 Y HA -0.223 4.328 4.550 0.003 0.000 0.285 1280 Y C 1.495 177.410 175.900 0.026 0.000 1.173 1280 Y CA 0.420 58.553 58.100 0.056 0.000 1.263 1280 Y CB -0.004 38.479 38.460 0.037 0.000 0.974 1280 Y HN 0.341 nan 8.280 nan 0.000 0.547 1281 N N -0.119 118.676 118.700 0.157 0.000 2.205 1281 N HA 0.028 4.769 4.740 0.002 0.000 0.201 1281 N C -0.326 175.204 175.510 0.032 0.000 1.128 1281 N CA 0.222 53.319 53.050 0.078 0.000 0.867 1281 N CB 0.429 38.946 38.487 0.050 0.000 0.996 1281 N HN 0.218 nan 8.380 nan 0.000 0.503 1282 K N 0.903 121.316 120.400 0.020 0.000 3.162 1282 K HA -0.144 4.177 4.320 0.002 0.000 0.268 1282 K C -0.720 175.852 176.600 -0.047 0.000 1.062 1282 K CA 0.547 56.823 56.287 -0.018 0.000 0.769 1282 K CB -0.747 31.753 32.500 0.001 0.000 1.274 1282 K HN 0.106 nan 8.250 nan 0.000 0.478 1283 R N 0.135 120.587 120.500 -0.080 0.000 2.562 1283 R HA 0.240 4.581 4.340 0.002 0.000 0.298 1283 R C 1.088 177.305 176.300 -0.138 0.000 0.961 1283 R CA -0.273 55.778 56.100 -0.082 0.000 0.881 1283 R CB 1.658 31.922 30.300 -0.061 0.000 1.159 1283 R HN 0.281 nan 8.270 nan 0.000 0.450 1284 S N -0.736 114.899 115.700 -0.109 0.000 2.535 1284 S HA 0.069 4.540 4.470 0.002 0.000 0.214 1284 S C 0.485 175.031 174.600 -0.091 0.000 0.980 1284 S CA -0.096 58.031 58.200 -0.122 0.000 0.907 1284 S CB 0.349 63.499 63.200 -0.083 0.000 0.790 1284 S HN 0.479 nan 8.310 nan 0.000 0.510 1285 T N 2.534 117.045 114.554 -0.071 0.000 2.823 1285 T HA 0.597 4.948 4.350 0.002 0.000 0.279 1285 T C -0.435 174.234 174.700 -0.052 0.000 0.998 1285 T CA -0.522 61.547 62.100 -0.051 0.000 0.994 1285 T CB 1.548 70.395 68.868 -0.036 0.000 0.960 1285 T HN 0.180 nan 8.240 nan 0.000 0.448 1286 I N 3.510 124.052 120.570 -0.046 0.000 2.321 1286 I HA 0.365 4.536 4.170 0.002 0.000 0.291 1286 I C 1.014 177.102 176.117 -0.048 0.000 0.998 1286 I CA -0.397 60.873 61.300 -0.050 0.000 1.227 1286 I CB 1.326 39.294 38.000 -0.054 0.000 1.368 1286 I HN 0.783 nan 8.210 nan 0.000 0.466 1287 T N 0.637 115.163 114.554 -0.047 0.000 2.841 1287 T HA 0.236 4.587 4.350 0.002 0.000 0.276 1287 T C 1.177 175.847 174.700 -0.050 0.000 1.003 1287 T CA -0.068 62.007 62.100 -0.042 0.000 0.995 1287 T CB 1.470 70.320 68.868 -0.030 0.000 1.260 1287 T HN 0.543 nan 8.240 nan 0.000 0.581 1288 S N -0.217 115.456 115.700 -0.045 0.000 2.419 1288 S HA -0.155 4.316 4.470 0.002 0.000 0.233 1288 S C 2.023 176.598 174.600 -0.043 0.000 1.016 1288 S CA 0.885 59.056 58.200 -0.050 0.000 0.974 1288 S CB -0.721 62.455 63.200 -0.040 0.000 0.786 1288 S HN 0.764 nan 8.310 nan 0.000 0.492 1289 R N 1.431 121.910 120.500 -0.034 0.000 2.092 1289 R HA -0.068 4.273 4.340 0.002 0.000 0.231 1289 R C 1.770 178.049 176.300 -0.035 0.000 1.119 1289 R CA 1.593 57.676 56.100 -0.029 0.000 0.970 1289 R CB -0.137 30.150 30.300 -0.021 0.000 0.864 1289 R HN 0.478 nan 8.270 nan 0.000 0.440 1290 E N 0.351 120.525 120.200 -0.044 0.000 2.358 1290 E HA -0.109 4.243 4.350 0.002 0.000 0.195 1290 E C 1.881 178.441 176.600 -0.067 0.000 1.010 1290 E CA 0.465 56.833 56.400 -0.053 0.000 0.856 1290 E CB 0.093 29.757 29.700 -0.059 0.000 0.795 1290 E HN 0.396 nan 8.360 nan 0.000 0.504 1291 I N 0.998 121.525 120.570 -0.072 0.000 2.480 1291 I HA -0.140 4.031 4.170 0.002 0.000 0.251 1291 I C 2.562 178.638 176.117 -0.068 0.000 1.124 1291 I CA 0.791 62.038 61.300 -0.088 0.000 1.444 1291 I CB -0.790 37.151 38.000 -0.098 0.000 1.098 1291 I HN 0.140 nan 8.210 nan 0.000 0.428 1292 Q N 0.858 120.628 119.800 -0.051 0.000 1.993 1292 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 1292 Q C 2.205 178.186 176.000 -0.032 0.000 0.984 1292 Q CA 2.661 58.441 55.803 -0.038 0.000 0.837 1292 Q CB -0.009 28.712 28.738 -0.029 0.000 0.902 1292 Q HN 0.324 nan 8.270 nan 0.000 0.423 1293 T N 0.744 115.281 114.554 -0.029 0.000 2.665 1293 T HA -0.256 4.096 4.350 0.002 0.000 0.268 1293 T C 1.713 176.397 174.700 -0.027 0.000 1.035 1293 T CA 1.430 63.517 62.100 -0.021 0.000 1.151 1293 T CB -0.600 68.258 68.868 -0.016 0.000 0.862 1293 T HN 0.519 nan 8.240 nan 0.000 0.438 1294 A N 0.876 123.670 122.820 -0.044 0.000 1.869 1294 A HA -0.139 4.182 4.320 0.002 0.000 0.218 1294 A C 2.589 180.145 177.584 -0.046 0.000 1.203 1294 A CA 1.990 53.994 52.037 -0.055 0.000 0.638 1294 A CB -1.259 17.690 19.000 -0.085 0.000 0.831 1294 A HN 0.361 nan 8.150 nan 0.000 0.450 1295 V N 0.161 120.046 119.914 -0.048 0.000 2.392 1295 V HA -0.279 3.843 4.120 0.002 0.000 0.249 1295 V C 2.791 178.875 176.094 -0.017 0.000 1.059 1295 V CA 2.211 64.489 62.300 -0.036 0.000 1.051 1295 V CB -0.819 30.984 31.823 -0.034 0.000 0.658 1295 V HN 0.471 nan 8.190 nan 0.000 0.455 1296 R N -0.431 120.060 120.500 -0.014 0.000 2.070 1296 R HA -0.059 4.283 4.340 0.002 0.000 0.233 1296 R C 2.259 178.558 176.300 -0.000 0.000 1.137 1296 R CA 1.424 57.522 56.100 -0.004 0.000 0.945 1296 R CB -0.814 29.483 30.300 -0.004 0.000 0.845 1296 R HN 0.435 nan 8.270 nan 0.000 0.430 1297 L N 0.458 121.679 121.223 -0.004 0.000 2.083 1297 L HA -0.164 4.177 4.340 0.002 0.000 0.209 1297 L C 2.559 179.430 176.870 0.001 0.000 1.083 1297 L CA 1.039 55.881 54.840 0.002 0.000 0.752 1297 L CB -0.320 41.741 42.059 0.003 0.000 0.899 1297 L HN 0.149 nan 8.230 nan 0.000 0.433 1298 L N -0.839 120.379 121.223 -0.007 0.000 2.102 1298 L HA 0.011 4.353 4.340 0.002 0.000 0.202 1298 L C 0.913 177.786 176.870 0.005 0.000 1.076 1298 L CA 0.365 55.201 54.840 -0.006 0.000 0.761 1298 L CB 0.256 42.301 42.059 -0.023 0.000 0.921 1298 L HN 0.087 nan 8.230 nan 0.000 0.444 1299 L N 0.155 121.382 121.223 0.007 0.000 2.395 1299 L HA 0.237 4.578 4.340 0.002 0.000 0.269 1299 L C -2.020 174.865 176.870 0.024 0.000 1.133 1299 L CA -2.003 52.849 54.840 0.021 0.000 0.812 1299 L CB -0.171 41.903 42.059 0.025 0.000 1.125 1299 L HN -0.100 nan 8.230 nan 0.000 0.452 1300 P HA 0.018 nan 4.420 nan 0.000 0.269 1300 P C 0.794 178.113 177.300 0.032 0.000 1.209 1300 P CA 0.077 63.193 63.100 0.027 0.000 0.776 1300 P CB 0.831 32.547 31.700 0.026 0.000 0.876 1301 G N 2.072 110.889 108.800 0.028 0.000 2.808 1301 G HA2 -0.391 3.570 3.960 0.002 0.000 0.225 1301 G HA3 -0.391 3.570 3.960 0.002 0.000 0.225 1301 G C 1.491 176.423 174.900 0.053 0.000 1.210 1301 G CA 1.467 46.587 45.100 0.033 0.000 0.777 1301 G HN 0.536 nan 8.290 nan 0.000 0.640 1302 E N 0.376 120.612 120.200 0.061 0.000 2.051 1302 E HA -0.017 4.334 4.350 0.002 0.000 0.192 1302 E C 2.700 179.393 176.600 0.156 0.000 0.991 1302 E CA 0.913 57.376 56.400 0.105 0.000 0.799 1302 E CB -0.519 29.221 29.700 0.065 0.000 0.748 1302 E HN 0.499 nan 8.360 nan 0.000 0.449 1303 L N -0.234 121.038 121.223 0.083 0.000 2.012 1303 L HA -0.222 4.120 4.340 0.002 0.000 0.210 1303 L C 2.474 179.409 176.870 0.107 0.000 1.073 1303 L CA 1.298 56.186 54.840 0.080 0.000 0.748 1303 L CB -0.617 41.471 42.059 0.048 0.000 0.891 1303 L HN 0.237 nan 8.230 nan 0.000 0.431 1304 A N 0.130 122.995 122.820 0.074 0.000 1.883 1304 A HA -0.309 4.012 4.320 0.002 0.000 0.217 1304 A C 2.354 179.971 177.584 0.054 0.000 1.186 1304 A CA 2.241 54.308 52.037 0.050 0.000 0.624 1304 A CB -0.616 18.402 19.000 0.030 0.000 0.822 1304 A HN 0.409 nan 8.150 nan 0.000 0.444 1305 K N -1.107 119.335 120.400 0.069 0.000 2.052 1305 K HA -0.316 4.005 4.320 0.002 0.000 0.215 1305 K C 1.863 178.431 176.600 -0.053 0.000 1.053 1305 K CA 2.348 58.641 56.287 0.010 0.000 0.934 1305 K CB -0.393 32.127 32.500 0.034 0.000 0.717 1305 K HN 0.638 nan 8.250 nan 0.000 0.450 1306 H N -0.526 118.545 119.070 0.002 0.000 2.470 1306 H HA 0.129 4.686 4.556 0.002 0.000 0.289 1306 H C 1.869 177.197 175.328 0.001 0.000 1.033 1306 H CA 1.039 57.089 56.048 0.002 0.000 1.331 1306 H CB -0.093 29.672 29.762 0.005 0.000 1.414 1306 H HN 0.431 nan 8.280 nan 0.000 0.545 1307 A N 0.479 123.368 122.820 0.114 0.000 1.883 1307 A HA -0.168 4.153 4.320 0.002 0.000 0.217 1307 A C 2.519 180.115 177.584 0.021 0.000 1.186 1307 A CA 1.894 53.964 52.037 0.055 0.000 0.624 1307 A CB -0.975 18.047 19.000 0.036 0.000 0.822 1307 A HN 0.247 nan 8.150 nan 0.000 0.444 1308 V N -0.392 119.525 119.914 0.006 0.000 2.332 1308 V HA -0.240 3.881 4.120 0.002 0.000 0.248 1308 V C 2.807 178.890 176.094 -0.017 0.000 1.055 1308 V CA 2.337 64.629 62.300 -0.012 0.000 1.038 1308 V CB -0.865 30.946 31.823 -0.020 0.000 0.651 1308 V HN 0.571 nan 8.190 nan 0.000 0.450 1309 S N -0.763 114.920 115.700 -0.028 0.000 2.359 1309 S HA -0.203 4.268 4.470 0.002 0.000 0.224 1309 S C 2.001 176.597 174.600 -0.007 0.000 1.035 1309 S CA 1.521 59.701 58.200 -0.033 0.000 1.018 1309 S CB -0.267 62.890 63.200 -0.072 0.000 0.876 1309 S HN 0.645 nan 8.310 nan 0.000 0.448 1310 E N 0.382 120.589 120.200 0.011 0.000 2.106 1310 E HA -0.063 4.288 4.350 0.002 0.000 0.192 1310 E C 2.291 178.895 176.600 0.007 0.000 0.984 1310 E CA 0.981 57.391 56.400 0.018 0.000 0.806 1310 E CB -0.608 29.110 29.700 0.031 0.000 0.750 1310 E HN 0.549 nan 8.360 nan 0.000 0.458 1311 G N 1.292 110.091 108.800 -0.001 0.000 2.453 1311 G HA2 -0.265 3.696 3.960 0.002 0.000 0.215 1311 G HA3 -0.265 3.696 3.960 0.002 0.000 0.215 1311 G C 1.699 176.593 174.900 -0.010 0.000 1.201 1311 G CA 1.538 46.631 45.100 -0.012 0.000 0.784 1311 G HN 0.205 nan 8.290 nan 0.000 0.545 1312 T N 0.484 115.032 114.554 -0.009 0.000 2.737 1312 T HA -0.132 4.220 4.350 0.002 0.000 0.269 1312 T C 2.196 176.899 174.700 0.006 0.000 1.040 1312 T CA 1.612 63.709 62.100 -0.004 0.000 1.142 1312 T CB -0.165 68.698 68.868 -0.009 0.000 0.861 1312 T HN 0.373 nan 8.240 nan 0.000 0.456 1313 K N 0.958 121.362 120.400 0.006 0.000 2.057 1313 K HA -0.042 4.280 4.320 0.002 0.000 0.207 1313 K C 2.527 179.143 176.600 0.027 0.000 1.049 1313 K CA 1.264 57.559 56.287 0.015 0.000 0.931 1313 K CB -0.300 32.207 32.500 0.012 0.000 0.714 1313 K HN 0.307 nan 8.250 nan 0.000 0.440 1314 A N 0.802 123.636 122.820 0.024 0.000 1.873 1314 A HA -0.085 4.237 4.320 0.002 0.000 0.215 1314 A C 2.252 179.873 177.584 0.063 0.000 1.186 1314 A CA 1.455 53.514 52.037 0.036 0.000 0.616 1314 A CB -0.684 18.323 19.000 0.012 0.000 0.823 1314 A HN 0.153 nan 8.150 nan 0.000 0.442 1315 V N 0.059 119.995 119.914 0.037 0.000 2.219 1315 V HA -0.318 3.803 4.120 0.002 0.000 0.248 1315 V C 2.769 178.935 176.094 0.119 0.000 1.053 1315 V CA 2.736 65.074 62.300 0.063 0.000 1.009 1315 V CB -1.534 30.303 31.823 0.024 0.000 0.636 1315 V HN 0.628 nan 8.190 nan 0.000 0.445 1316 T N -0.137 114.459 114.554 0.071 0.000 2.624 1316 T HA -0.351 4.000 4.350 0.002 0.000 0.268 1316 T C 1.904 176.644 174.700 0.068 0.000 1.041 1316 T CA 2.291 64.427 62.100 0.060 0.000 1.159 1316 T CB -0.369 68.519 68.868 0.033 0.000 0.863 1316 T HN 0.563 nan 8.240 nan 0.000 0.434 1317 K N 0.035 120.478 120.400 0.071 0.000 2.032 1317 K HA -0.213 4.108 4.320 0.002 0.000 0.209 1317 K C 2.221 178.871 176.600 0.082 0.000 1.048 1317 K CA 1.583 57.908 56.287 0.064 0.000 0.927 1317 K CB -0.493 32.045 32.500 0.063 0.000 0.712 1317 K HN 0.456 nan 8.250 nan 0.000 0.441 1318 Y N 1.503 121.804 120.300 0.003 0.000 2.165 1318 Y HA -0.207 4.343 4.550 0.001 0.000 0.286 1318 Y C 2.063 177.964 175.900 0.002 0.000 1.155 1318 Y CA 2.302 60.403 58.100 0.003 0.000 1.164 1318 Y CB -0.505 37.956 38.460 0.002 0.000 0.978 1318 Y HN 0.095 nan 8.280 nan 0.000 0.513 1319 T N -0.557 114.051 114.554 0.090 0.000 2.867 1319 T HA -0.173 4.178 4.350 0.002 0.000 0.268 1319 T C 2.105 176.767 174.700 -0.064 0.000 1.057 1319 T CA 1.582 63.685 62.100 0.004 0.000 1.136 1319 T CB -0.503 68.413 68.868 0.081 0.000 0.874 1319 T HN 0.594 nan 8.240 nan 0.000 0.466 1320 S N 1.307 116.983 115.700 -0.040 0.000 2.428 1320 S HA 0.289 4.760 4.470 0.002 0.000 0.230 1320 S C 1.120 175.678 174.600 -0.070 0.000 1.014 1320 S CA 0.220 58.395 58.200 -0.041 0.000 0.957 1320 S CB -0.291 62.898 63.200 -0.017 0.000 0.784 1320 S HN 0.468 nan 8.310 nan 0.000 0.499 1321 A N 1.997 124.752 122.820 -0.109 0.000 2.401 1321 A HA 0.562 4.883 4.320 0.002 0.000 0.259 1321 A C 0.309 177.800 177.584 -0.154 0.000 1.103 1321 A CA -0.143 51.822 52.037 -0.121 0.000 0.789 1321 A CB -0.225 18.697 19.000 -0.130 0.000 1.035 1321 A HN 0.742 nan 8.150 nan 0.000 0.491 1322 K N 0.000 120.338 120.400 -0.103 0.000 2.780 1322 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1322 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 1322 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543