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 1m1a_1_D DATA FIRST_RESID 1229 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1229 T C 0.000 174.690 174.700 -0.016 0.000 1.109 1229 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1229 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 1230 R N 4.217 124.706 120.500 -0.019 0.000 2.458 1230 R HA 0.266 4.607 4.340 0.001 0.000 0.303 1230 R C -0.142 176.141 176.300 -0.028 0.000 1.013 1230 R CA 0.248 56.334 56.100 -0.024 0.000 1.026 1230 R CB 0.317 30.602 30.300 -0.024 0.000 0.948 1230 R HN 0.809 nan 8.270 nan 0.000 0.417 1231 K N 2.806 123.187 120.400 -0.031 0.000 2.238 1231 K HA 0.444 4.765 4.320 0.001 0.000 0.239 1231 K C -0.691 175.880 176.600 -0.048 0.000 0.987 1231 K CA -0.902 55.364 56.287 -0.036 0.000 0.857 1231 K CB 1.850 34.334 32.500 -0.027 0.000 1.154 1231 K HN 0.506 nan 8.250 nan 0.000 0.439 1232 E N 0.158 120.320 120.200 -0.063 0.000 2.316 1232 E HA 0.465 4.816 4.350 0.001 0.000 0.258 1232 E C -1.152 175.392 176.600 -0.094 0.000 0.952 1232 E CA -1.004 55.342 56.400 -0.091 0.000 0.818 1232 E CB 2.088 31.710 29.700 -0.130 0.000 1.260 1232 E HN 0.789 nan 8.360 nan 0.000 0.416 1233 S N -0.524 115.101 115.700 -0.124 0.000 2.611 1233 S HA 0.178 4.648 4.470 0.001 0.000 0.270 1233 S C -1.024 173.527 174.600 -0.080 0.000 1.131 1233 S CA -0.750 57.404 58.200 -0.077 0.000 0.826 1233 S CB -0.064 63.148 63.200 0.021 0.000 1.095 1233 S HN 0.534 nan 8.310 nan 0.000 0.461 1234 Y N 1.310 121.685 120.300 0.125 0.000 2.477 1234 Y HA 0.395 4.945 4.550 0.001 0.000 0.303 1234 Y C 2.405 178.398 175.900 0.155 0.000 1.202 1234 Y CA 0.276 58.543 58.100 0.279 0.000 1.282 1234 Y CB -0.704 37.897 38.460 0.236 0.000 1.071 1234 Y HN 0.896 nan 8.280 nan 0.000 0.510 1235 A N 1.497 124.410 122.820 0.154 0.000 1.881 1235 A HA -0.294 4.027 4.320 0.001 0.000 0.219 1235 A C 2.229 179.825 177.584 0.021 0.000 1.215 1235 A CA 2.517 54.606 52.037 0.088 0.000 0.648 1235 A CB -1.169 17.848 19.000 0.028 0.000 0.832 1235 A HN 0.676 nan 8.150 nan 0.000 0.455 1236 I N -3.764 116.682 120.570 -0.207 0.000 2.335 1236 I HA -0.263 3.907 4.170 0.001 0.000 0.251 1236 I C 2.299 178.304 176.117 -0.186 0.000 1.129 1236 I CA 1.893 63.024 61.300 -0.283 0.000 1.402 1236 I CB -0.671 37.046 38.000 -0.472 0.000 1.069 1236 I HN 0.348 nan 8.210 nan 0.000 0.424 1237 Y N 1.569 121.961 120.300 0.154 0.000 2.153 1237 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 1237 Y C 2.821 178.816 175.900 0.158 0.000 1.127 1237 Y CA 1.098 59.292 58.100 0.157 0.000 1.131 1237 Y CB -1.350 37.221 38.460 0.185 0.000 0.995 1237 Y HN -0.091 nan 8.280 nan 0.000 0.505 1238 V N -0.514 119.587 119.914 0.311 0.000 2.380 1238 V HA -0.355 3.765 4.120 0.001 0.000 0.251 1238 V C 2.044 178.235 176.094 0.163 0.000 1.063 1238 V CA 2.115 64.544 62.300 0.215 0.000 1.055 1238 V CB -0.878 31.066 31.823 0.203 0.000 0.657 1238 V HN 0.463 nan 8.190 nan 0.000 0.455 1239 Y N 0.735 121.080 120.300 0.075 0.000 2.200 1239 Y HA -0.191 4.360 4.550 0.000 0.000 0.290 1239 Y C 2.528 178.461 175.900 0.055 0.000 1.137 1239 Y CA 1.779 59.907 58.100 0.047 0.000 1.163 1239 Y CB -0.075 38.392 38.460 0.012 0.000 0.988 1239 Y HN 0.166 nan 8.280 nan 0.000 0.518 1240 K N -0.772 119.756 120.400 0.214 0.000 2.032 1240 K HA -0.174 4.146 4.320 0.001 0.000 0.209 1240 K C 1.927 178.566 176.600 0.066 0.000 1.048 1240 K CA 1.795 58.172 56.287 0.151 0.000 0.927 1240 K CB -0.543 32.064 32.500 0.179 0.000 0.712 1240 K HN 0.173 nan 8.250 nan 0.000 0.441 1241 V N 1.797 121.757 119.914 0.077 0.000 2.407 1241 V HA -0.220 3.900 4.120 0.001 0.000 0.248 1241 V C 2.201 178.282 176.094 -0.022 0.000 1.055 1241 V CA 1.278 63.600 62.300 0.038 0.000 1.049 1241 V CB -0.422 31.441 31.823 0.067 0.000 0.662 1241 V HN 0.262 nan 8.190 nan 0.000 0.455 1242 L N 0.262 121.444 121.223 -0.069 0.000 2.042 1242 L HA -0.134 4.206 4.340 0.001 0.000 0.210 1242 L C 2.363 179.155 176.870 -0.130 0.000 1.076 1242 L CA 1.980 56.752 54.840 -0.115 0.000 0.749 1242 L CB -0.751 41.164 42.059 -0.241 0.000 0.893 1242 L HN 0.123 nan 8.230 nan 0.000 0.432 1243 K N -0.204 120.089 120.400 -0.179 0.000 2.148 1243 K HA -0.109 4.211 4.320 0.001 0.000 0.204 1243 K C 2.082 178.649 176.600 -0.055 0.000 1.050 1243 K CA 1.420 57.640 56.287 -0.110 0.000 0.942 1243 K CB -0.402 32.052 32.500 -0.077 0.000 0.724 1243 K HN 0.594 nan 8.250 nan 0.000 0.446 1244 Q N 0.400 120.172 119.800 -0.047 0.000 2.119 1244 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 1244 Q C 2.096 178.040 176.000 -0.092 0.000 0.972 1244 Q CA 1.620 57.397 55.803 -0.045 0.000 0.847 1244 Q CB -0.126 28.596 28.738 -0.027 0.000 0.903 1244 Q HN 0.288 nan 8.270 nan 0.000 0.433 1245 V N -2.789 117.041 119.914 -0.140 0.000 2.725 1245 V HA 0.027 4.147 4.120 0.001 0.000 0.247 1245 V C 0.495 176.291 176.094 -0.497 0.000 1.058 1245 V CA 0.782 62.902 62.300 -0.300 0.000 1.080 1245 V CB 0.090 31.719 31.823 -0.322 0.000 0.713 1245 V HN 0.246 nan 8.190 nan 0.000 0.465 1246 H N 0.346 119.386 119.070 -0.050 0.000 2.917 1246 H HA 0.386 4.943 4.556 0.001 0.000 0.279 1246 H C -2.455 172.837 175.328 -0.059 0.000 1.211 1246 H CA -1.541 54.478 56.048 -0.049 0.000 1.534 1246 H CB 1.664 31.394 29.762 -0.054 0.000 1.581 1246 H HN 0.243 nan 8.280 nan 0.000 0.510 1247 P HA -0.089 nan 4.420 nan 0.000 0.220 1247 P C 0.586 177.901 177.300 0.024 0.000 1.148 1247 P CA 1.085 64.195 63.100 0.018 0.000 0.803 1247 P CB 0.512 32.221 31.700 0.014 0.000 0.782 1248 D N -1.609 118.814 120.400 0.038 0.000 2.427 1248 D HA 0.101 4.742 4.640 0.001 0.000 0.224 1248 D C -0.016 176.292 176.300 0.013 0.000 1.157 1248 D CA 0.466 54.482 54.000 0.026 0.000 0.828 1248 D CB -0.132 40.682 40.800 0.024 0.000 0.974 1248 D HN 0.073 nan 8.370 nan 0.000 0.498 1249 T N -0.219 114.337 114.554 0.004 0.000 2.856 1249 T HA 0.641 4.991 4.350 0.001 0.000 0.283 1249 T C 0.449 175.124 174.700 -0.043 0.000 1.008 1249 T CA -0.689 61.392 62.100 -0.030 0.000 0.997 1249 T CB 2.314 71.134 68.868 -0.080 0.000 0.992 1249 T HN 0.057 nan 8.240 nan 0.000 0.454 1250 G N 0.984 109.775 108.800 -0.014 0.000 2.820 1250 G HA2 0.819 4.780 3.960 0.001 0.000 0.291 1250 G HA3 0.819 4.780 3.960 0.001 0.000 0.291 1250 G C -1.417 173.499 174.900 0.027 0.000 1.323 1250 G CA -0.658 44.460 45.100 0.031 0.000 1.055 1250 G HN 0.776 nan 8.290 nan 0.000 0.520 1251 I N 0.346 120.973 120.570 0.096 0.000 2.571 1251 I HA 0.373 4.543 4.170 0.001 0.000 0.289 1251 I C 0.405 176.572 176.117 0.084 0.000 1.115 1251 I CA -0.709 60.636 61.300 0.075 0.000 1.045 1251 I CB 2.014 40.060 38.000 0.078 0.000 1.238 1251 I HN 0.682 nan 8.210 nan 0.000 0.424 1252 S N 3.898 119.628 115.700 0.050 0.000 2.584 1252 S HA 0.091 4.561 4.470 0.001 0.000 0.270 1252 S C 1.309 175.937 174.600 0.046 0.000 1.346 1252 S CA 0.105 58.330 58.200 0.041 0.000 1.018 1252 S CB 1.443 64.658 63.200 0.025 0.000 0.899 1252 S HN 0.805 nan 8.310 nan 0.000 0.542 1253 S N 1.949 117.671 115.700 0.037 0.000 2.382 1253 S HA -0.167 4.303 4.470 0.001 0.000 0.228 1253 S C 1.586 176.208 174.600 0.036 0.000 1.027 1253 S CA 1.017 59.238 58.200 0.036 0.000 0.991 1253 S CB -0.620 62.594 63.200 0.023 0.000 0.823 1253 S HN 0.784 nan 8.310 nan 0.000 0.469 1254 K N 1.738 122.155 120.400 0.029 0.000 2.026 1254 K HA 0.060 4.381 4.320 0.001 0.000 0.208 1254 K C 2.596 179.215 176.600 0.033 0.000 1.048 1254 K CA 1.272 57.575 56.287 0.028 0.000 0.929 1254 K CB -0.627 31.885 32.500 0.020 0.000 0.713 1254 K HN 0.483 nan 8.250 nan 0.000 0.439 1255 A N 1.011 123.850 122.820 0.031 0.000 1.940 1255 A HA -0.204 4.117 4.320 0.001 0.000 0.219 1255 A C 2.088 179.701 177.584 0.049 0.000 1.176 1255 A CA 1.684 53.739 52.037 0.030 0.000 0.631 1255 A CB -0.408 18.605 19.000 0.021 0.000 0.814 1255 A HN 0.299 nan 8.150 nan 0.000 0.446 1256 M N -0.430 119.208 119.600 0.063 0.000 2.254 1256 M HA -0.003 4.477 4.480 0.001 0.000 0.265 1256 M C 2.154 178.507 176.300 0.088 0.000 1.066 1256 M CA 1.943 57.294 55.300 0.086 0.000 1.123 1256 M CB -0.556 32.101 32.600 0.095 0.000 1.388 1256 M HN 0.345 nan 8.290 nan 0.000 0.425 1257 S N 0.041 115.783 115.700 0.069 0.000 2.355 1257 S HA -0.094 4.377 4.470 0.001 0.000 0.222 1257 S C 1.930 176.579 174.600 0.081 0.000 1.031 1257 S CA 1.572 59.814 58.200 0.069 0.000 0.993 1257 S CB -0.470 62.760 63.200 0.050 0.000 0.859 1257 S HN 0.586 nan 8.310 nan 0.000 0.453 1258 I N 1.429 122.041 120.570 0.070 0.000 2.208 1258 I HA -0.216 3.955 4.170 0.001 0.000 0.245 1258 I C 2.544 178.732 176.117 0.119 0.000 1.097 1258 I CA 1.195 62.541 61.300 0.076 0.000 1.363 1258 I CB -0.264 37.762 38.000 0.043 0.000 1.051 1258 I HN 0.350 nan 8.210 nan 0.000 0.413 1259 M N -0.173 119.497 119.600 0.117 0.000 2.159 1259 M HA -0.219 4.262 4.480 0.001 0.000 0.263 1259 M C 2.076 178.499 176.300 0.206 0.000 1.063 1259 M CA 1.671 57.073 55.300 0.171 0.000 1.110 1259 M CB -1.690 30.995 32.600 0.140 0.000 1.374 1259 M HN 0.243 nan 8.290 nan 0.000 0.411 1260 N N 0.153 118.955 118.700 0.170 0.000 2.166 1260 N HA -0.087 4.654 4.740 0.001 0.000 0.186 1260 N C 1.571 177.174 175.510 0.154 0.000 1.019 1260 N CA 1.600 54.761 53.050 0.186 0.000 0.856 1260 N CB 0.079 38.669 38.487 0.171 0.000 0.993 1260 N HN 0.200 nan 8.380 nan 0.000 0.426 1261 S N -0.191 115.593 115.700 0.140 0.000 2.348 1261 S HA -0.121 4.350 4.470 0.001 0.000 0.221 1261 S C 1.587 176.263 174.600 0.128 0.000 1.033 1261 S CA 0.980 59.252 58.200 0.120 0.000 1.010 1261 S CB -0.637 62.633 63.200 0.116 0.000 0.891 1261 S HN 0.472 nan 8.310 nan 0.000 0.442 1262 F N 2.852 122.814 119.950 0.021 0.000 2.087 1262 F HA -0.201 4.327 4.527 0.001 0.000 0.299 1262 F C 2.147 177.936 175.800 -0.018 0.000 1.100 1262 F CA 1.233 59.236 58.000 0.004 0.000 1.226 1262 F CB -0.839 38.162 39.000 0.001 0.000 0.983 1262 F HN -0.019 nan 8.300 nan 0.000 0.479 1263 V N 1.020 120.774 119.914 -0.267 0.000 2.261 1263 V HA -0.339 3.782 4.120 0.001 0.000 0.246 1263 V C 2.357 178.279 176.094 -0.286 0.000 1.047 1263 V CA 2.228 64.249 62.300 -0.465 0.000 1.015 1263 V CB -0.896 30.569 31.823 -0.596 0.000 0.642 1263 V HN 0.381 nan 8.190 nan 0.000 0.446 1264 N N 0.229 118.870 118.700 -0.098 0.000 2.104 1264 N HA -0.204 4.536 4.740 0.001 0.000 0.190 1264 N C 1.699 177.232 175.510 0.038 0.000 1.024 1264 N CA 1.883 54.943 53.050 0.017 0.000 0.853 1264 N CB -0.470 38.055 38.487 0.063 0.000 1.008 1264 N HN 0.589 nan 8.380 nan 0.000 0.424 1265 D N 0.853 121.242 120.400 -0.019 0.000 2.084 1265 D HA -0.084 4.557 4.640 0.001 0.000 0.194 1265 D C 1.955 178.221 176.300 -0.058 0.000 0.990 1265 D CA 0.764 54.757 54.000 -0.011 0.000 0.826 1265 D CB -0.166 40.640 40.800 0.010 0.000 0.971 1265 D HN -0.044 nan 8.370 nan 0.000 0.453 1266 V N 0.431 120.220 119.914 -0.209 0.000 2.407 1266 V HA -0.178 3.942 4.120 0.001 0.000 0.248 1266 V C 2.326 178.349 176.094 -0.119 0.000 1.055 1266 V CA 1.633 63.791 62.300 -0.236 0.000 1.049 1266 V CB -0.815 30.712 31.823 -0.494 0.000 0.662 1266 V HN 0.211 nan 8.190 nan 0.000 0.455 1267 F N 1.480 121.300 119.950 -0.217 0.000 2.095 1267 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 1267 F C 2.345 178.095 175.800 -0.083 0.000 1.104 1267 F CA 2.287 60.205 58.000 -0.136 0.000 1.232 1267 F CB -0.247 38.696 39.000 -0.095 0.000 0.987 1267 F HN 0.219 nan 8.300 nan 0.000 0.475 1268 E N 0.117 120.452 120.200 0.224 0.000 2.031 1268 E HA -0.226 4.125 4.350 0.001 0.000 0.193 1268 E C 2.290 178.870 176.600 -0.034 0.000 0.994 1268 E CA 1.569 58.036 56.400 0.113 0.000 0.800 1268 E CB -0.262 29.509 29.700 0.119 0.000 0.752 1268 E HN 0.422 nan 8.360 nan 0.000 0.447 1269 R N 0.532 121.008 120.500 -0.040 0.000 2.096 1269 R HA -0.170 4.171 4.340 0.001 0.000 0.240 1269 R C 2.455 178.695 176.300 -0.101 0.000 1.139 1269 R CA 1.366 57.432 56.100 -0.057 0.000 0.952 1269 R CB -0.697 29.575 30.300 -0.047 0.000 0.854 1269 R HN 0.250 nan 8.270 nan 0.000 0.436 1270 I N 1.007 121.486 120.570 -0.152 0.000 2.142 1270 I HA -0.250 3.921 4.170 0.001 0.000 0.240 1270 I C 2.776 178.754 176.117 -0.231 0.000 1.078 1270 I CA 1.366 62.553 61.300 -0.189 0.000 1.343 1270 I CB -0.526 37.340 38.000 -0.223 0.000 1.046 1270 I HN 0.178 nan 8.210 nan 0.000 0.405 1271 A N 0.884 123.496 122.820 -0.346 0.000 1.908 1271 A HA -0.156 4.164 4.320 0.001 0.000 0.218 1271 A C 2.412 179.895 177.584 -0.169 0.000 1.181 1271 A CA 2.013 53.857 52.037 -0.323 0.000 0.627 1271 A CB -1.480 17.247 19.000 -0.456 0.000 0.818 1271 A HN 0.494 nan 8.150 nan 0.000 0.445 1272 G N -0.831 107.896 108.800 -0.121 0.000 2.418 1272 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 1272 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 1272 G C 1.470 176.316 174.900 -0.089 0.000 1.158 1272 G CA 0.931 45.987 45.100 -0.073 0.000 0.771 1272 G HN 0.458 nan 8.290 nan 0.000 0.545 1273 E N 0.708 120.849 120.200 -0.099 0.000 2.106 1273 E HA -0.044 4.307 4.350 0.001 0.000 0.192 1273 E C 2.909 179.430 176.600 -0.132 0.000 0.984 1273 E CA 0.965 57.304 56.400 -0.103 0.000 0.806 1273 E CB -0.293 29.358 29.700 -0.081 0.000 0.750 1273 E HN 0.354 nan 8.360 nan 0.000 0.458 1274 A N 0.703 123.444 122.820 -0.133 0.000 1.898 1274 A HA -0.144 4.176 4.320 0.001 0.000 0.216 1274 A C 2.379 179.879 177.584 -0.140 0.000 1.181 1274 A CA 1.831 53.787 52.037 -0.136 0.000 0.620 1274 A CB -0.570 18.344 19.000 -0.143 0.000 0.819 1274 A HN 0.268 nan 8.150 nan 0.000 0.442 1275 S N 0.530 116.161 115.700 -0.116 0.000 2.359 1275 S HA -0.244 4.227 4.470 0.001 0.000 0.224 1275 S C 2.241 176.816 174.600 -0.042 0.000 1.035 1275 S CA 1.717 59.877 58.200 -0.067 0.000 1.018 1275 S CB -0.425 62.773 63.200 -0.003 0.000 0.876 1275 S HN 0.748 nan 8.310 nan 0.000 0.448 1276 R N 0.046 120.459 120.500 -0.145 0.000 2.193 1276 R HA 0.090 4.430 4.340 0.001 0.000 0.213 1276 R C 2.221 178.091 176.300 -0.718 0.000 1.055 1276 R CA 0.967 56.860 56.100 -0.344 0.000 0.995 1276 R CB -0.663 29.404 30.300 -0.387 0.000 0.893 1276 R HN 0.423 nan 8.270 nan 0.000 0.459 1277 L N 1.717 122.661 121.223 -0.465 0.000 2.017 1277 L HA -0.056 4.285 4.340 0.001 0.000 0.208 1277 L C 2.542 179.293 176.870 -0.199 0.000 1.073 1277 L CA 2.104 56.744 54.840 -0.333 0.000 0.745 1277 L CB -0.847 41.117 42.059 -0.159 0.000 0.894 1277 L HN 0.316 nan 8.230 nan 0.000 0.432 1278 A N -1.497 121.214 122.820 -0.182 0.000 1.883 1278 A HA -0.265 4.056 4.320 0.001 0.000 0.217 1278 A C 2.243 179.736 177.584 -0.152 0.000 1.186 1278 A CA 1.808 53.747 52.037 -0.165 0.000 0.624 1278 A CB -1.001 17.866 19.000 -0.222 0.000 0.822 1278 A HN 0.663 nan 8.150 nan 0.000 0.444 1279 H N -1.711 117.295 119.070 -0.107 0.000 2.319 1279 H HA -0.177 4.380 4.556 0.001 0.000 0.299 1279 H C 2.063 177.454 175.328 0.106 0.000 1.092 1279 H CA 2.099 58.134 56.048 -0.023 0.000 1.302 1279 H CB -0.477 29.264 29.762 -0.036 0.000 1.373 1279 H HN 0.608 nan 8.280 nan 0.000 0.497 1280 Y N 1.126 121.493 120.300 0.111 0.000 2.193 1280 Y HA -0.144 4.406 4.550 0.002 0.000 0.285 1280 Y C 1.918 177.837 175.900 0.031 0.000 1.166 1280 Y CA 0.691 58.824 58.100 0.056 0.000 1.181 1280 Y CB -0.505 37.975 38.460 0.034 0.000 0.976 1280 Y HN 0.253 nan 8.280 nan 0.000 0.520 1281 N N 0.367 119.172 118.700 0.175 0.000 2.276 1281 N HA 0.004 4.744 4.740 0.001 0.000 0.212 1281 N C -0.108 175.430 175.510 0.046 0.000 1.127 1281 N CA 0.094 53.196 53.050 0.086 0.000 0.834 1281 N CB 0.005 38.524 38.487 0.053 0.000 1.014 1281 N HN 0.272 nan 8.380 nan 0.000 0.491 1282 K N 0.399 120.834 120.400 0.058 0.000 3.177 1282 K HA -0.230 4.091 4.320 0.001 0.000 0.266 1282 K C -0.260 176.333 176.600 -0.010 0.000 0.937 1282 K CA 0.617 56.923 56.287 0.032 0.000 0.702 1282 K CB -0.959 31.565 32.500 0.039 0.000 1.365 1282 K HN 0.136 nan 8.250 nan 0.000 0.466 1283 R N 0.163 120.633 120.500 -0.049 0.000 2.532 1283 R HA 0.238 4.578 4.340 0.001 0.000 0.295 1283 R C 0.969 177.197 176.300 -0.120 0.000 0.968 1283 R CA -0.082 55.978 56.100 -0.067 0.000 0.916 1283 R CB 1.263 31.521 30.300 -0.069 0.000 1.124 1283 R HN 0.247 nan 8.270 nan 0.000 0.463 1284 S N -1.004 114.640 115.700 -0.093 0.000 2.554 1284 S HA 0.179 4.649 4.470 0.001 0.000 0.226 1284 S C -0.053 174.488 174.600 -0.098 0.000 0.980 1284 S CA -0.322 57.813 58.200 -0.109 0.000 0.939 1284 S CB 0.362 63.525 63.200 -0.061 0.000 0.832 1284 S HN 0.447 nan 8.310 nan 0.000 0.486 1285 T N 2.412 116.912 114.554 -0.090 0.000 2.824 1285 T HA 0.548 4.898 4.350 0.001 0.000 0.282 1285 T C -0.569 174.080 174.700 -0.084 0.000 0.993 1285 T CA -0.480 61.576 62.100 -0.072 0.000 0.967 1285 T CB 1.504 70.343 68.868 -0.047 0.000 0.960 1285 T HN 0.220 nan 8.240 nan 0.000 0.441 1286 I N 4.043 124.564 120.570 -0.081 0.000 2.297 1286 I HA 0.304 4.474 4.170 0.001 0.000 0.291 1286 I C 1.030 177.105 176.117 -0.069 0.000 1.033 1286 I CA -0.395 60.853 61.300 -0.086 0.000 1.253 1286 I CB 0.967 38.910 38.000 -0.095 0.000 1.396 1286 I HN 0.735 nan 8.210 nan 0.000 0.476 1287 T N 0.740 115.256 114.554 -0.063 0.000 2.937 1287 T HA 0.206 4.557 4.350 0.001 0.000 0.283 1287 T C 1.238 175.904 174.700 -0.057 0.000 1.012 1287 T CA -0.253 61.816 62.100 -0.051 0.000 0.997 1287 T CB 1.639 70.485 68.868 -0.037 0.000 1.136 1287 T HN 0.565 nan 8.240 nan 0.000 0.551 1288 S N -0.032 115.637 115.700 -0.050 0.000 2.440 1288 S HA -0.172 4.298 4.470 0.001 0.000 0.238 1288 S C 1.972 176.545 174.600 -0.046 0.000 1.010 1288 S CA 0.376 58.544 58.200 -0.053 0.000 0.972 1288 S CB -0.603 62.571 63.200 -0.043 0.000 0.774 1288 S HN 0.647 nan 8.310 nan 0.000 0.501 1289 R N 1.237 121.714 120.500 -0.038 0.000 2.081 1289 R HA -0.012 4.328 4.340 0.001 0.000 0.235 1289 R C 2.027 178.303 176.300 -0.041 0.000 1.131 1289 R CA 1.784 57.864 56.100 -0.032 0.000 0.960 1289 R CB -0.573 29.712 30.300 -0.024 0.000 0.856 1289 R HN 0.483 nan 8.270 nan 0.000 0.436 1290 E N 0.331 120.499 120.200 -0.054 0.000 2.072 1290 E HA -0.082 4.269 4.350 0.001 0.000 0.191 1290 E C 1.893 178.447 176.600 -0.077 0.000 0.985 1290 E CA 0.669 57.029 56.400 -0.066 0.000 0.801 1290 E CB -0.174 29.476 29.700 -0.083 0.000 0.750 1290 E HN 0.191 nan 8.360 nan 0.000 0.452 1291 I N 0.940 121.460 120.570 -0.084 0.000 2.264 1291 I HA -0.281 3.890 4.170 0.001 0.000 0.248 1291 I C 2.346 178.417 176.117 -0.076 0.000 1.111 1291 I CA 1.474 62.715 61.300 -0.097 0.000 1.382 1291 I CB -1.003 36.936 38.000 -0.102 0.000 1.060 1291 I HN 0.272 nan 8.210 nan 0.000 0.418 1292 Q N 0.286 120.052 119.800 -0.057 0.000 2.046 1292 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 1292 Q C 2.149 178.128 176.000 -0.035 0.000 0.975 1292 Q CA 2.221 58.000 55.803 -0.041 0.000 0.836 1292 Q CB 0.107 28.827 28.738 -0.029 0.000 0.896 1292 Q HN 0.441 nan 8.270 nan 0.000 0.428 1293 T N 0.648 115.182 114.554 -0.034 0.000 2.746 1293 T HA -0.123 4.228 4.350 0.001 0.000 0.267 1293 T C 1.772 176.452 174.700 -0.032 0.000 1.039 1293 T CA 1.097 63.182 62.100 -0.025 0.000 1.142 1293 T CB -0.356 68.501 68.868 -0.019 0.000 0.866 1293 T HN 0.436 nan 8.240 nan 0.000 0.444 1294 A N 1.151 123.941 122.820 -0.050 0.000 1.883 1294 A HA -0.098 4.222 4.320 0.001 0.000 0.217 1294 A C 2.591 180.144 177.584 -0.053 0.000 1.186 1294 A CA 1.598 53.599 52.037 -0.061 0.000 0.624 1294 A CB -1.180 17.766 19.000 -0.091 0.000 0.822 1294 A HN 0.348 nan 8.150 nan 0.000 0.444 1295 V N 0.086 119.967 119.914 -0.055 0.000 2.392 1295 V HA -0.283 3.837 4.120 0.001 0.000 0.249 1295 V C 2.670 178.746 176.094 -0.030 0.000 1.059 1295 V CA 2.301 64.573 62.300 -0.046 0.000 1.051 1295 V CB -0.817 30.979 31.823 -0.044 0.000 0.658 1295 V HN 0.533 nan 8.190 nan 0.000 0.455 1296 R N -0.581 119.904 120.500 -0.025 0.000 2.090 1296 R HA -0.020 4.321 4.340 0.001 0.000 0.228 1296 R C 2.265 178.557 176.300 -0.013 0.000 1.110 1296 R CA 1.127 57.218 56.100 -0.016 0.000 0.973 1296 R CB -0.338 29.954 30.300 -0.012 0.000 0.869 1296 R HN 0.413 nan 8.270 nan 0.000 0.440 1297 L N 0.279 121.494 121.223 -0.013 0.000 2.093 1297 L HA -0.157 4.183 4.340 0.001 0.000 0.208 1297 L C 2.275 179.141 176.870 -0.008 0.000 1.085 1297 L CA 0.926 55.763 54.840 -0.005 0.000 0.755 1297 L CB -0.203 41.854 42.059 -0.002 0.000 0.904 1297 L HN 0.143 nan 8.230 nan 0.000 0.435 1298 L N -0.987 120.226 121.223 -0.016 0.000 2.102 1298 L HA 0.026 4.367 4.340 0.001 0.000 0.202 1298 L C 0.888 177.753 176.870 -0.008 0.000 1.076 1298 L CA 0.737 55.568 54.840 -0.015 0.000 0.761 1298 L CB 0.211 42.252 42.059 -0.030 0.000 0.921 1298 L HN 0.028 nan 8.230 nan 0.000 0.444 1299 L N 0.093 121.310 121.223 -0.011 0.000 2.399 1299 L HA 0.277 4.618 4.340 0.001 0.000 0.266 1299 L C -2.006 174.859 176.870 -0.008 0.000 1.114 1299 L CA -1.987 52.851 54.840 -0.004 0.000 0.804 1299 L CB 0.079 42.135 42.059 -0.005 0.000 1.146 1299 L HN -0.090 nan 8.230 nan 0.000 0.451 1300 P HA 0.069 nan 4.420 nan 0.000 0.271 1300 P C 0.782 178.062 177.300 -0.033 0.000 1.216 1300 P CA -0.005 63.087 63.100 -0.015 0.000 0.771 1300 P CB 1.099 32.793 31.700 -0.010 0.000 0.864 1301 G N 2.967 111.746 108.800 -0.035 0.000 2.863 1301 G HA2 -0.413 3.548 3.960 0.001 0.000 0.248 1301 G HA3 -0.413 3.548 3.960 0.001 0.000 0.248 1301 G C 1.484 176.330 174.900 -0.090 0.000 1.155 1301 G CA 1.514 46.584 45.100 -0.050 0.000 0.752 1301 G HN 0.528 nan 8.290 nan 0.000 0.666 1302 E N 0.391 120.520 120.200 -0.118 0.000 2.118 1302 E HA -0.029 4.322 4.350 0.001 0.000 0.195 1302 E C 2.692 179.105 176.600 -0.311 0.000 0.992 1302 E CA 0.987 57.250 56.400 -0.229 0.000 0.804 1302 E CB -0.444 29.136 29.700 -0.199 0.000 0.741 1302 E HN 0.537 nan 8.360 nan 0.000 0.458 1303 L N -0.486 120.639 121.223 -0.164 0.000 2.046 1303 L HA -0.164 4.176 4.340 0.001 0.000 0.208 1303 L C 2.421 179.253 176.870 -0.064 0.000 1.077 1303 L CA 1.094 55.874 54.840 -0.099 0.000 0.747 1303 L CB -0.531 41.513 42.059 -0.024 0.000 0.896 1303 L HN 0.225 nan 8.230 nan 0.000 0.432 1304 A N -0.066 122.720 122.820 -0.057 0.000 1.858 1304 A HA -0.265 4.055 4.320 0.001 0.000 0.216 1304 A C 2.395 179.967 177.584 -0.021 0.000 1.190 1304 A CA 1.955 53.974 52.037 -0.030 0.000 0.617 1304 A CB -0.537 18.446 19.000 -0.028 0.000 0.827 1304 A HN 0.290 nan 8.150 nan 0.000 0.443 1305 K N -0.620 119.749 120.400 -0.051 0.000 2.020 1305 K HA -0.264 4.056 4.320 0.001 0.000 0.212 1305 K C 1.891 178.550 176.600 0.098 0.000 1.050 1305 K CA 2.216 58.499 56.287 -0.007 0.000 0.929 1305 K CB -0.489 31.981 32.500 -0.051 0.000 0.714 1305 K HN 0.804 nan 8.250 nan 0.000 0.443 1306 H N -0.805 118.265 119.070 0.001 0.000 2.357 1306 H HA -0.064 4.492 4.556 0.001 0.000 0.301 1306 H C 2.115 177.442 175.328 -0.001 0.000 1.082 1306 H CA 0.690 56.739 56.048 0.001 0.000 1.342 1306 H CB 0.035 29.800 29.762 0.004 0.000 1.389 1306 H HN 0.408 nan 8.280 nan 0.000 0.511 1307 A N 0.773 123.664 122.820 0.118 0.000 1.933 1307 A HA -0.122 4.198 4.320 0.001 0.000 0.218 1307 A C 2.572 180.176 177.584 0.034 0.000 1.175 1307 A CA 1.335 53.407 52.037 0.058 0.000 0.628 1307 A CB -0.748 18.270 19.000 0.030 0.000 0.814 1307 A HN 0.213 nan 8.150 nan 0.000 0.444 1308 V N 0.716 120.650 119.914 0.032 0.000 2.490 1308 V HA -0.213 3.907 4.120 0.001 0.000 0.250 1308 V C 2.991 179.099 176.094 0.023 0.000 1.061 1308 V CA 2.278 64.589 62.300 0.017 0.000 1.064 1308 V CB -0.589 31.242 31.823 0.013 0.000 0.670 1308 V HN 0.841 nan 8.190 nan 0.000 0.461 1309 S N -0.426 115.299 115.700 0.042 0.000 2.377 1309 S HA -0.156 4.314 4.470 0.001 0.000 0.223 1309 S C 1.826 176.436 174.600 0.017 0.000 1.030 1309 S CA 1.113 59.331 58.200 0.030 0.000 0.970 1309 S CB -0.356 62.866 63.200 0.036 0.000 0.830 1309 S HN 0.646 nan 8.310 nan 0.000 0.473 1310 E N 0.985 121.196 120.200 0.020 0.000 2.204 1310 E HA -0.046 4.304 4.350 0.001 0.000 0.195 1310 E C 2.097 178.699 176.600 0.003 0.000 0.990 1310 E CA 1.020 57.425 56.400 0.009 0.000 0.821 1310 E CB -0.502 29.205 29.700 0.012 0.000 0.750 1310 E HN 0.754 nan 8.360 nan 0.000 0.477 1311 G N 0.388 109.188 108.800 0.000 0.000 2.411 1311 G HA2 -0.157 3.804 3.960 0.001 0.000 0.213 1311 G HA3 -0.157 3.804 3.960 0.001 0.000 0.213 1311 G C 1.654 176.549 174.900 -0.008 0.000 1.166 1311 G CA 0.715 45.808 45.100 -0.013 0.000 0.802 1311 G HN 0.152 nan 8.290 nan 0.000 0.533 1312 T N 0.335 114.889 114.554 -0.000 0.000 2.788 1312 T HA -0.080 4.271 4.350 0.001 0.000 0.268 1312 T C 2.230 176.938 174.700 0.012 0.000 1.044 1312 T CA 1.635 63.738 62.100 0.005 0.000 1.139 1312 T CB -0.101 68.771 68.868 0.007 0.000 0.867 1312 T HN 0.415 nan 8.240 nan 0.000 0.454 1313 K N 0.967 121.374 120.400 0.011 0.000 2.002 1313 K HA -0.020 4.300 4.320 0.001 0.000 0.209 1313 K C 2.509 179.125 176.600 0.026 0.000 1.048 1313 K CA 1.287 57.584 56.287 0.016 0.000 0.930 1313 K CB -0.384 32.121 32.500 0.010 0.000 0.714 1313 K HN 0.230 nan 8.250 nan 0.000 0.438 1314 A N 0.815 123.647 122.820 0.020 0.000 1.892 1314 A HA -0.154 4.167 4.320 0.001 0.000 0.218 1314 A C 2.311 179.929 177.584 0.057 0.000 1.188 1314 A CA 1.953 54.007 52.037 0.028 0.000 0.631 1314 A CB -0.893 18.105 19.000 -0.004 0.000 0.822 1314 A HN 0.213 nan 8.150 nan 0.000 0.447 1315 V N -0.618 119.316 119.914 0.034 0.000 2.295 1315 V HA -0.232 3.889 4.120 0.001 0.000 0.246 1315 V C 2.782 178.950 176.094 0.123 0.000 1.049 1315 V CA 2.545 64.884 62.300 0.064 0.000 1.024 1315 V CB -1.113 30.721 31.823 0.020 0.000 0.648 1315 V HN 0.636 nan 8.190 nan 0.000 0.447 1316 T N -0.314 114.283 114.554 0.072 0.000 2.635 1316 T HA -0.306 4.044 4.350 0.001 0.000 0.267 1316 T C 1.946 176.688 174.700 0.069 0.000 1.040 1316 T CA 2.243 64.379 62.100 0.060 0.000 1.156 1316 T CB -0.276 68.613 68.868 0.035 0.000 0.863 1316 T HN 0.509 nan 8.240 nan 0.000 0.430 1317 K N -0.259 120.184 120.400 0.071 0.000 2.044 1317 K HA -0.211 4.110 4.320 0.001 0.000 0.210 1317 K C 2.172 178.824 176.600 0.088 0.000 1.049 1317 K CA 1.552 57.878 56.287 0.065 0.000 0.927 1317 K CB -0.473 32.065 32.500 0.063 0.000 0.713 1317 K HN 0.398 nan 8.250 nan 0.000 0.443 1318 Y N 1.818 122.117 120.300 -0.002 0.000 2.081 1318 Y HA -0.275 4.276 4.550 0.001 0.000 0.280 1318 Y C 2.224 178.123 175.900 -0.002 0.000 1.163 1318 Y CA 2.524 60.623 58.100 -0.002 0.000 1.135 1318 Y CB -0.820 37.638 38.460 -0.003 0.000 0.970 1318 Y HN 0.111 nan 8.280 nan 0.000 0.498 1319 T N -0.111 114.470 114.554 0.046 0.000 2.737 1319 T HA -0.209 4.142 4.350 0.001 0.000 0.269 1319 T C 1.603 176.246 174.700 -0.096 0.000 1.040 1319 T CA 1.731 63.803 62.100 -0.046 0.000 1.142 1319 T CB -0.707 68.185 68.868 0.041 0.000 0.861 1319 T HN 0.554 nan 8.240 nan 0.000 0.456 1320 S N 0.674 116.340 115.700 -0.058 0.000 3.009 1320 S HA 0.563 5.034 4.470 0.001 0.000 0.243 1320 S C 0.271 174.821 174.600 -0.083 0.000 1.012 1320 S CA -0.266 57.902 58.200 -0.054 0.000 1.113 1320 S CB -0.498 62.688 63.200 -0.023 0.000 0.827 1320 S HN 0.519 nan 8.310 nan 0.000 0.495 1321 A N 0.000 122.730 122.820 -0.150 0.000 2.254 1321 A HA 0.000 4.321 4.320 0.001 0.000 0.244 1321 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 1321 A CB 0.000 18.860 19.000 -0.233 0.000 0.831 1321 A HN 0.000 nan 8.150 nan 0.000 0.486