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 1s32_1_D DATA FIRST_RESID 1222 DATA SEQUENCE DGKKRRKTRK ESYAIYVYKV LKQVHPDTGI SSKAMSIMNS FVNDVFERIA DATA SEQUENCE GEASRLAHYN KRSTITSREI QTAVRLLLPG ELAKHAVSEG TKAVTKYTSA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1222 D HA 0.000 nan 4.640 nan 0.000 0.175 1222 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1222 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1222 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 1223 G N 0.339 109.137 108.800 -0.003 0.000 3.163 1223 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.227 1223 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.227 1223 G C 0.676 175.574 174.900 -0.003 0.000 1.300 1223 G CA 1.735 46.833 45.100 -0.003 0.000 0.867 1223 G HN 0.862 nan 8.290 nan 0.000 0.533 1224 K N -0.041 120.358 120.400 -0.003 0.000 2.252 1224 K HA 0.073 4.393 4.320 -0.000 0.000 0.094 1224 K C 0.391 176.989 176.600 -0.004 0.000 1.456 1224 K CA 1.165 57.450 56.287 -0.003 0.000 0.461 1224 K CB -1.192 31.306 32.500 -0.003 0.000 2.785 1224 K HN 1.116 nan 8.250 nan 0.000 0.568 1225 K N 0.240 120.637 120.400 -0.004 0.000 2.393 1225 K HA 0.166 4.486 4.320 -0.000 0.000 0.264 1225 K C -0.344 176.253 176.600 -0.005 0.000 0.979 1225 K CA 0.137 56.422 56.287 -0.005 0.000 0.893 1225 K CB 0.354 32.852 32.500 -0.005 0.000 0.967 1225 K HN 0.170 nan 8.250 nan 0.000 0.521 1226 R N 0.365 120.862 120.500 -0.006 0.000 2.695 1226 R HA 0.093 4.433 4.340 -0.000 0.000 0.288 1226 R C -1.124 175.172 176.300 -0.007 0.000 1.344 1226 R CA -0.524 55.572 56.100 -0.006 0.000 1.005 1226 R CB 1.187 31.484 30.300 -0.005 0.000 1.233 1226 R HN 0.600 nan 8.270 nan 0.000 0.442 1227 R N 4.074 124.569 120.500 -0.007 0.000 2.710 1227 R HA -0.051 4.288 4.340 -0.000 0.000 0.301 1227 R C -0.600 175.695 176.300 -0.009 0.000 1.331 1227 R CA 0.396 56.492 56.100 -0.008 0.000 0.996 1227 R CB -0.014 30.281 30.300 -0.008 0.000 1.075 1227 R HN 0.476 nan 8.270 nan 0.000 0.500 1228 K N 2.921 123.315 120.400 -0.010 0.000 2.437 1228 K HA -0.086 4.234 4.320 -0.000 0.000 0.277 1228 K C -0.273 176.320 176.600 -0.012 0.000 1.073 1228 K CA 0.371 56.651 56.287 -0.010 0.000 1.105 1228 K CB 0.394 32.888 32.500 -0.011 0.000 0.881 1228 K HN 0.423 nan 8.250 nan 0.000 0.475 1229 T N 4.985 119.532 114.554 -0.012 0.000 2.822 1229 T HA -0.060 4.290 4.350 -0.000 0.000 0.288 1229 T C 0.122 174.812 174.700 -0.017 0.000 0.991 1229 T CA -0.215 61.877 62.100 -0.014 0.000 1.176 1229 T CB 0.021 68.881 68.868 -0.014 0.000 0.951 1229 T HN 0.674 nan 8.240 nan 0.000 0.526 1230 R N 4.256 124.744 120.500 -0.020 0.000 2.570 1230 R HA 0.245 4.585 4.340 -0.000 0.000 0.277 1230 R C -0.079 176.204 176.300 -0.029 0.000 1.039 1230 R CA -0.400 55.686 56.100 -0.024 0.000 1.065 1230 R CB 0.240 30.525 30.300 -0.024 0.000 0.964 1230 R HN 0.614 nan 8.270 nan 0.000 0.428 1231 K N 2.739 123.120 120.400 -0.030 0.000 2.293 1231 K HA 0.249 4.569 4.320 -0.000 0.000 0.267 1231 K C -0.920 175.652 176.600 -0.046 0.000 1.010 1231 K CA -0.693 55.573 56.287 -0.035 0.000 0.875 1231 K CB 1.788 34.273 32.500 -0.026 0.000 1.106 1231 K HN 0.572 nan 8.250 nan 0.000 0.450 1232 E N 1.589 121.749 120.200 -0.066 0.000 2.349 1232 E HA 0.168 4.518 4.350 -0.000 0.000 0.265 1232 E C -0.376 176.158 176.600 -0.111 0.000 1.064 1232 E CA -0.381 55.964 56.400 -0.092 0.000 0.886 1232 E CB 1.371 30.995 29.700 -0.127 0.000 1.036 1232 E HN 0.794 nan 8.360 nan 0.000 0.413 1233 S N 0.929 116.560 115.700 -0.115 0.000 2.596 1233 S HA 0.243 4.713 4.470 -0.000 0.000 0.270 1233 S C -0.667 173.894 174.600 -0.065 0.000 1.155 1233 S CA -0.760 57.390 58.200 -0.083 0.000 0.827 1233 S CB 0.319 63.526 63.200 0.011 0.000 1.130 1233 S HN 0.538 nan 8.310 nan 0.000 0.467 1234 Y N 1.079 121.461 120.300 0.136 0.000 2.471 1234 Y HA 0.348 4.898 4.550 -0.000 0.000 0.286 1234 Y C 2.422 178.455 175.900 0.222 0.000 1.188 1234 Y CA 0.268 58.526 58.100 0.263 0.000 1.286 1234 Y CB -0.474 38.092 38.460 0.178 0.000 1.072 1234 Y HN 0.879 nan 8.280 nan 0.000 0.517 1235 A N 1.477 124.424 122.820 0.212 0.000 1.881 1235 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 1235 A C 2.210 179.836 177.584 0.071 0.000 1.215 1235 A CA 2.473 54.583 52.037 0.121 0.000 0.648 1235 A CB -1.162 17.861 19.000 0.039 0.000 0.832 1235 A HN 0.669 nan 8.150 nan 0.000 0.455 1236 I N -3.755 116.753 120.570 -0.103 0.000 2.361 1236 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 1236 I C 2.293 178.300 176.117 -0.183 0.000 1.133 1236 I CA 1.906 63.080 61.300 -0.211 0.000 1.413 1236 I CB -0.623 37.119 38.000 -0.429 0.000 1.073 1236 I HN 0.390 nan 8.210 nan 0.000 0.424 1237 Y N 1.207 121.596 120.300 0.150 0.000 2.263 1237 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 1237 Y C 2.729 178.716 175.900 0.145 0.000 1.130 1237 Y CA 1.055 59.243 58.100 0.147 0.000 1.179 1237 Y CB -0.705 37.862 38.460 0.178 0.000 0.998 1237 Y HN -0.056 nan 8.280 nan 0.000 0.532 1238 V N -0.738 119.357 119.914 0.301 0.000 2.343 1238 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 1238 V C 1.958 178.165 176.094 0.188 0.000 1.051 1238 V CA 1.890 64.326 62.300 0.226 0.000 1.036 1238 V CB -0.791 31.166 31.823 0.223 0.000 0.654 1238 V HN 0.420 nan 8.190 nan 0.000 0.451 1239 Y N 0.968 121.307 120.300 0.065 0.000 2.333 1239 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 1239 Y C 2.394 178.316 175.900 0.037 0.000 1.144 1239 Y CA 1.510 59.632 58.100 0.037 0.000 1.228 1239 Y CB -0.139 38.325 38.460 0.006 0.000 0.985 1239 Y HN 0.222 nan 8.280 nan 0.000 0.542 1240 K N -1.056 119.375 120.400 0.052 0.000 2.025 1240 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 1240 K C 1.973 178.552 176.600 -0.035 0.000 1.049 1240 K CA 1.562 57.847 56.287 -0.003 0.000 0.933 1240 K CB -0.394 32.151 32.500 0.076 0.000 0.714 1240 K HN 0.116 nan 8.250 nan 0.000 0.438 1241 V N 1.915 121.840 119.914 0.019 0.000 2.407 1241 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 1241 V C 2.199 178.269 176.094 -0.041 0.000 1.055 1241 V CA 1.335 63.639 62.300 0.006 0.000 1.049 1241 V CB -0.431 31.421 31.823 0.048 0.000 0.662 1241 V HN 0.263 nan 8.190 nan 0.000 0.455 1242 L N 0.462 121.647 121.223 -0.064 0.000 2.012 1242 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 1242 L C 2.412 179.207 176.870 -0.125 0.000 1.073 1242 L CA 1.996 56.789 54.840 -0.079 0.000 0.748 1242 L CB -0.784 41.211 42.059 -0.107 0.000 0.891 1242 L HN 0.164 nan 8.230 nan 0.000 0.431 1243 K N -0.445 119.814 120.400 -0.234 0.000 2.148 1243 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 1243 K C 2.068 178.605 176.600 -0.105 0.000 1.050 1243 K CA 1.397 57.569 56.287 -0.192 0.000 0.942 1243 K CB -0.307 32.041 32.500 -0.253 0.000 0.724 1243 K HN 0.594 nan 8.250 nan 0.000 0.446 1244 Q N 0.541 120.285 119.800 -0.093 0.000 2.079 1244 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 1244 Q C 2.230 178.170 176.000 -0.100 0.000 0.974 1244 Q CA 1.735 57.494 55.803 -0.073 0.000 0.840 1244 Q CB -0.107 28.599 28.738 -0.054 0.000 0.898 1244 Q HN 0.303 nan 8.270 nan 0.000 0.430 1245 V N -3.038 116.795 119.914 -0.135 0.000 2.725 1245 V HA 0.011 4.131 4.120 -0.000 0.000 0.247 1245 V C 0.593 176.442 176.094 -0.408 0.000 1.058 1245 V CA 0.924 63.061 62.300 -0.272 0.000 1.080 1245 V CB 0.066 31.704 31.823 -0.308 0.000 0.713 1245 V HN 0.252 nan 8.190 nan 0.000 0.465 1246 H N 0.175 119.213 119.070 -0.054 0.000 2.651 1246 H HA 0.375 4.930 4.556 -0.000 0.000 0.252 1246 H C -2.351 172.940 175.328 -0.063 0.000 1.365 1246 H CA -1.657 54.363 56.048 -0.048 0.000 1.539 1246 H CB 1.502 31.240 29.762 -0.040 0.000 1.621 1246 H HN 0.232 nan 8.280 nan 0.000 0.526 1247 P HA -0.160 nan 4.420 nan 0.000 0.217 1247 P C 0.538 177.841 177.300 0.004 0.000 1.151 1247 P CA 1.449 64.547 63.100 -0.003 0.000 0.849 1247 P CB 0.441 32.140 31.700 -0.002 0.000 0.787 1248 D N -2.081 118.335 120.400 0.027 0.000 2.525 1248 D HA 0.103 4.743 4.640 -0.000 0.000 0.229 1248 D C -0.091 176.218 176.300 0.015 0.000 1.202 1248 D CA 0.376 54.388 54.000 0.020 0.000 0.828 1248 D CB -0.114 40.696 40.800 0.017 0.000 1.008 1248 D HN 0.088 nan 8.370 nan 0.000 0.493 1249 T N 0.028 114.591 114.554 0.015 0.000 2.807 1249 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 1249 T C 0.598 175.319 174.700 0.035 0.000 0.993 1249 T CA -0.674 61.425 62.100 -0.002 0.000 0.970 1249 T CB 2.273 71.108 68.868 -0.055 0.000 0.950 1249 T HN 0.063 nan 8.240 nan 0.000 0.441 1250 G N 1.270 110.106 108.800 0.060 0.000 2.642 1250 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 1250 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 1250 G C -1.166 173.805 174.900 0.119 0.000 1.345 1250 G CA -0.641 44.543 45.100 0.139 0.000 1.043 1250 G HN 0.780 nan 8.290 nan 0.000 0.528 1251 I N 0.064 120.720 120.570 0.143 0.000 2.649 1251 I HA 0.309 4.478 4.170 -0.000 0.000 0.289 1251 I C 0.316 176.470 176.117 0.063 0.000 1.222 1251 I CA -0.696 60.663 61.300 0.100 0.000 1.046 1251 I CB 1.883 39.966 38.000 0.139 0.000 1.272 1251 I HN 0.727 nan 8.210 nan 0.000 0.425 1252 S N 3.956 119.677 115.700 0.036 0.000 2.580 1252 S HA 0.095 4.565 4.470 -0.000 0.000 0.266 1252 S C 1.300 175.911 174.600 0.018 0.000 1.354 1252 S CA 0.163 58.375 58.200 0.019 0.000 1.008 1252 S CB 1.407 64.614 63.200 0.013 0.000 0.898 1252 S HN 0.798 nan 8.310 nan 0.000 0.555 1253 S N 1.540 117.244 115.700 0.005 0.000 2.383 1253 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 1253 S C 1.548 176.158 174.600 0.016 0.000 1.026 1253 S CA 0.854 59.057 58.200 0.005 0.000 0.981 1253 S CB -0.596 62.601 63.200 -0.006 0.000 0.818 1253 S HN 0.782 nan 8.310 nan 0.000 0.472 1254 K N 1.755 122.164 120.400 0.015 0.000 2.057 1254 K HA 0.095 4.415 4.320 -0.000 0.000 0.207 1254 K C 2.545 179.161 176.600 0.026 0.000 1.049 1254 K CA 1.179 57.477 56.287 0.019 0.000 0.931 1254 K CB -0.520 31.988 32.500 0.013 0.000 0.714 1254 K HN 0.485 nan 8.250 nan 0.000 0.440 1255 A N 1.135 123.971 122.820 0.026 0.000 1.930 1255 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 1255 A C 2.105 179.718 177.584 0.049 0.000 1.175 1255 A CA 1.377 53.432 52.037 0.031 0.000 0.627 1255 A CB -0.361 18.655 19.000 0.027 0.000 0.815 1255 A HN 0.226 nan 8.150 nan 0.000 0.443 1256 M N -0.179 119.455 119.600 0.056 0.000 2.175 1256 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 1256 M C 2.222 178.571 176.300 0.081 0.000 1.063 1256 M CA 2.042 57.388 55.300 0.077 0.000 1.119 1256 M CB -0.659 31.979 32.600 0.064 0.000 1.377 1256 M HN 0.352 nan 8.290 nan 0.000 0.415 1257 S N -0.211 115.526 115.700 0.062 0.000 2.382 1257 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 1257 S C 1.907 176.555 174.600 0.080 0.000 1.027 1257 S CA 1.467 59.706 58.200 0.065 0.000 0.991 1257 S CB -0.485 62.742 63.200 0.045 0.000 0.823 1257 S HN 0.590 nan 8.310 nan 0.000 0.469 1258 I N 1.156 121.768 120.570 0.070 0.000 2.226 1258 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 1258 I C 2.449 178.638 176.117 0.119 0.000 1.100 1258 I CA 0.974 62.320 61.300 0.077 0.000 1.374 1258 I CB -0.241 37.785 38.000 0.043 0.000 1.057 1258 I HN 0.344 nan 8.210 nan 0.000 0.413 1259 M N -0.075 119.597 119.600 0.119 0.000 2.175 1259 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 1259 M C 2.053 178.486 176.300 0.221 0.000 1.063 1259 M CA 1.597 57.002 55.300 0.176 0.000 1.119 1259 M CB -1.617 31.070 32.600 0.145 0.000 1.377 1259 M HN 0.236 nan 8.290 nan 0.000 0.415 1260 N N 0.318 119.128 118.700 0.182 0.000 2.188 1260 N HA -0.085 4.654 4.740 -0.000 0.000 0.184 1260 N C 1.603 177.217 175.510 0.173 0.000 1.018 1260 N CA 1.625 54.797 53.050 0.202 0.000 0.858 1260 N CB 0.044 38.637 38.487 0.176 0.000 0.989 1260 N HN 0.157 nan 8.380 nan 0.000 0.426 1261 S N -0.525 115.267 115.700 0.153 0.000 2.383 1261 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 1261 S C 1.525 176.218 174.600 0.155 0.000 1.026 1261 S CA 0.685 58.964 58.200 0.132 0.000 0.981 1261 S CB -0.469 62.801 63.200 0.118 0.000 0.818 1261 S HN 0.475 nan 8.310 nan 0.000 0.472 1262 F N 2.704 122.672 119.950 0.030 0.000 2.102 1262 F HA -0.131 4.395 4.527 -0.000 0.000 0.298 1262 F C 2.094 177.888 175.800 -0.009 0.000 1.105 1262 F CA 1.126 59.134 58.000 0.013 0.000 1.239 1262 F CB -0.728 38.278 39.000 0.010 0.000 0.991 1262 F HN -0.030 nan 8.300 nan 0.000 0.474 1263 V N 1.083 120.896 119.914 -0.168 0.000 2.343 1263 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 1263 V C 2.292 178.221 176.094 -0.275 0.000 1.051 1263 V CA 2.155 64.212 62.300 -0.405 0.000 1.036 1263 V CB -0.923 30.576 31.823 -0.540 0.000 0.654 1263 V HN 0.389 nan 8.190 nan 0.000 0.451 1264 N N 0.128 118.781 118.700 -0.079 0.000 2.142 1264 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 1264 N C 1.702 177.237 175.510 0.041 0.000 1.023 1264 N CA 1.696 54.765 53.050 0.031 0.000 0.852 1264 N CB -0.401 38.130 38.487 0.073 0.000 0.998 1264 N HN 0.548 nan 8.380 nan 0.000 0.424 1265 D N 0.735 121.125 120.400 -0.016 0.000 2.084 1265 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 1265 D C 1.939 178.201 176.300 -0.063 0.000 0.990 1265 D CA 0.727 54.719 54.000 -0.013 0.000 0.826 1265 D CB -0.075 40.727 40.800 0.004 0.000 0.971 1265 D HN -0.067 nan 8.370 nan 0.000 0.453 1266 V N 0.405 120.189 119.914 -0.217 0.000 2.407 1266 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 1266 V C 2.267 178.286 176.094 -0.125 0.000 1.055 1266 V CA 1.660 63.815 62.300 -0.241 0.000 1.049 1266 V CB -0.781 30.753 31.823 -0.482 0.000 0.662 1266 V HN 0.238 nan 8.190 nan 0.000 0.455 1267 F N 1.387 121.209 119.950 -0.213 0.000 2.069 1267 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 1267 F C 2.455 178.203 175.800 -0.087 0.000 1.113 1267 F CA 2.343 60.260 58.000 -0.138 0.000 1.214 1267 F CB -0.182 38.760 39.000 -0.097 0.000 0.978 1267 F HN 0.187 nan 8.300 nan 0.000 0.474 1268 E N -0.040 120.315 120.200 0.258 0.000 2.085 1268 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 1268 E C 2.328 178.918 176.600 -0.017 0.000 0.994 1268 E CA 1.401 57.890 56.400 0.149 0.000 0.801 1268 E CB -0.215 29.570 29.700 0.142 0.000 0.743 1268 E HN 0.468 nan 8.360 nan 0.000 0.453 1269 R N 0.364 120.841 120.500 -0.038 0.000 2.073 1269 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 1269 R C 2.471 178.707 176.300 -0.107 0.000 1.134 1269 R CA 1.149 57.214 56.100 -0.059 0.000 0.952 1269 R CB -0.359 29.912 30.300 -0.049 0.000 0.850 1269 R HN 0.204 nan 8.270 nan 0.000 0.433 1270 I N 0.643 121.116 120.570 -0.162 0.000 2.179 1270 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 1270 I C 2.660 178.633 176.117 -0.239 0.000 1.088 1270 I CA 1.277 62.460 61.300 -0.194 0.000 1.357 1270 I CB -0.436 37.427 38.000 -0.229 0.000 1.051 1270 I HN 0.191 nan 8.210 nan 0.000 0.409 1271 A N 0.906 123.516 122.820 -0.351 0.000 1.908 1271 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 1271 A C 2.427 179.900 177.584 -0.185 0.000 1.181 1271 A CA 2.010 53.843 52.037 -0.339 0.000 0.627 1271 A CB -1.472 17.241 19.000 -0.478 0.000 0.818 1271 A HN 0.478 nan 8.150 nan 0.000 0.445 1272 G N -0.565 108.158 108.800 -0.129 0.000 2.421 1272 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 1272 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 1272 G C 1.414 176.256 174.900 -0.097 0.000 1.171 1272 G CA 0.933 45.986 45.100 -0.078 0.000 0.775 1272 G HN 0.513 nan 8.290 nan 0.000 0.543 1273 E N 0.883 121.022 120.200 -0.102 0.000 2.077 1273 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 1273 E C 2.943 179.456 176.600 -0.145 0.000 0.989 1273 E CA 1.038 57.376 56.400 -0.103 0.000 0.800 1273 E CB -0.416 29.237 29.700 -0.078 0.000 0.746 1273 E HN 0.380 nan 8.360 nan 0.000 0.452 1274 A N 1.070 123.797 122.820 -0.154 0.000 1.902 1274 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 1274 A C 2.410 179.871 177.584 -0.205 0.000 1.181 1274 A CA 1.874 53.810 52.037 -0.169 0.000 0.623 1274 A CB -0.603 18.294 19.000 -0.172 0.000 0.818 1274 A HN 0.249 nan 8.150 nan 0.000 0.443 1275 S N -0.567 115.019 115.700 -0.191 0.000 2.353 1275 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 1275 S C 2.219 176.668 174.600 -0.251 0.000 1.035 1275 S CA 1.690 59.765 58.200 -0.208 0.000 1.025 1275 S CB -0.324 62.824 63.200 -0.085 0.000 0.902 1275 S HN 0.615 nan 8.310 nan 0.000 0.440 1276 R N 0.060 120.414 120.500 -0.244 0.000 2.083 1276 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 1276 R C 2.359 178.125 176.300 -0.890 0.000 1.137 1276 R CA 1.595 57.382 56.100 -0.522 0.000 0.951 1276 R CB -0.720 29.241 30.300 -0.565 0.000 0.851 1276 R HN 0.383 nan 8.270 nan 0.000 0.434 1277 L N 0.846 121.727 121.223 -0.571 0.000 2.013 1277 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 1277 L C 2.240 178.975 176.870 -0.224 0.000 1.073 1277 L CA 2.185 56.822 54.840 -0.337 0.000 0.753 1277 L CB -0.769 41.194 42.059 -0.160 0.000 0.890 1277 L HN 0.196 nan 8.230 nan 0.000 0.432 1278 A N -1.560 121.105 122.820 -0.259 0.000 1.877 1278 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 1278 A C 2.218 179.691 177.584 -0.184 0.000 1.186 1278 A CA 1.798 53.697 52.037 -0.230 0.000 0.620 1278 A CB -0.973 17.832 19.000 -0.325 0.000 0.822 1278 A HN 0.677 nan 8.150 nan 0.000 0.443 1279 H N -1.398 117.592 119.070 -0.133 0.000 2.319 1279 H HA -0.160 4.395 4.556 -0.000 0.000 0.299 1279 H C 2.001 177.376 175.328 0.078 0.000 1.092 1279 H CA 1.764 57.781 56.048 -0.052 0.000 1.302 1279 H CB -0.709 29.004 29.762 -0.081 0.000 1.373 1279 H HN 0.782 nan 8.280 nan 0.000 0.497 1280 Y N 0.790 121.155 120.300 0.108 0.000 2.256 1280 Y HA -0.150 4.399 4.550 -0.000 0.000 0.288 1280 Y C 1.784 177.704 175.900 0.033 0.000 1.155 1280 Y CA 0.420 58.553 58.100 0.055 0.000 1.203 1280 Y CB 0.040 38.519 38.460 0.032 0.000 0.980 1280 Y HN 0.230 nan 8.280 nan 0.000 0.530 1281 N N 0.297 119.098 118.700 0.168 0.000 2.251 1281 N HA 0.025 4.765 4.740 -0.000 0.000 0.217 1281 N C -0.352 175.195 175.510 0.061 0.000 1.124 1281 N CA 0.183 53.287 53.050 0.090 0.000 0.843 1281 N CB 0.287 38.805 38.487 0.052 0.000 1.024 1281 N HN 0.248 nan 8.380 nan 0.000 0.501 1282 K N 0.883 121.333 120.400 0.083 0.000 3.148 1282 K HA -0.175 4.145 4.320 -0.000 0.000 0.267 1282 K C -0.573 176.047 176.600 0.033 0.000 0.996 1282 K CA 0.673 57.001 56.287 0.069 0.000 0.737 1282 K CB -0.662 31.872 32.500 0.057 0.000 1.308 1282 K HN 0.161 nan 8.250 nan 0.000 0.470 1283 R N -0.226 120.275 120.500 0.002 0.000 2.778 1283 R HA 0.289 4.629 4.340 -0.000 0.000 0.277 1283 R C 0.960 177.224 176.300 -0.061 0.000 0.977 1283 R CA -0.551 55.532 56.100 -0.029 0.000 0.950 1283 R CB 1.581 31.852 30.300 -0.048 0.000 1.165 1283 R HN 0.215 nan 8.270 nan 0.000 0.474 1284 S N -1.403 114.269 115.700 -0.047 0.000 2.593 1284 S HA 0.159 4.628 4.470 -0.000 0.000 0.236 1284 S C 0.094 174.651 174.600 -0.071 0.000 0.991 1284 S CA -0.382 57.785 58.200 -0.054 0.000 0.963 1284 S CB 0.391 63.584 63.200 -0.010 0.000 0.865 1284 S HN 0.472 nan 8.310 nan 0.000 0.488 1285 T N 2.410 116.917 114.554 -0.078 0.000 2.848 1285 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 1285 T C -0.546 174.098 174.700 -0.093 0.000 0.995 1285 T CA -0.445 61.612 62.100 -0.072 0.000 0.970 1285 T CB 1.512 70.353 68.868 -0.046 0.000 0.976 1285 T HN 0.208 nan 8.240 nan 0.000 0.441 1286 I N 4.095 124.608 120.570 -0.095 0.000 2.297 1286 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 1286 I C 1.078 177.145 176.117 -0.083 0.000 1.033 1286 I CA -0.364 60.873 61.300 -0.106 0.000 1.253 1286 I CB 0.918 38.845 38.000 -0.121 0.000 1.396 1286 I HN 0.748 nan 8.210 nan 0.000 0.476 1287 T N 0.741 115.250 114.554 -0.075 0.000 2.922 1287 T HA 0.216 4.566 4.350 -0.000 0.000 0.281 1287 T C 1.262 175.921 174.700 -0.067 0.000 1.005 1287 T CA -0.176 61.888 62.100 -0.060 0.000 0.982 1287 T CB 1.558 70.400 68.868 -0.044 0.000 1.158 1287 T HN 0.541 nan 8.240 nan 0.000 0.566 1288 S N -0.177 115.489 115.700 -0.057 0.000 2.419 1288 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 1288 S C 2.012 176.580 174.600 -0.053 0.000 1.019 1288 S CA 0.906 59.070 58.200 -0.059 0.000 0.982 1288 S CB -0.707 62.465 63.200 -0.047 0.000 0.789 1288 S HN 0.767 nan 8.310 nan 0.000 0.490 1289 R N 1.203 121.676 120.500 -0.045 0.000 2.092 1289 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 1289 R C 2.057 178.327 176.300 -0.050 0.000 1.119 1289 R CA 1.483 57.559 56.100 -0.040 0.000 0.970 1289 R CB -0.100 30.181 30.300 -0.030 0.000 0.864 1289 R HN 0.460 nan 8.270 nan 0.000 0.440 1290 E N 0.655 120.816 120.200 -0.065 0.000 2.072 1290 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 1290 E C 2.055 178.601 176.600 -0.090 0.000 0.982 1290 E CA 0.759 57.111 56.400 -0.081 0.000 0.803 1290 E CB -0.151 29.486 29.700 -0.104 0.000 0.755 1290 E HN 0.344 nan 8.360 nan 0.000 0.453 1291 I N 1.518 122.030 120.570 -0.096 0.000 2.208 1291 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 1291 I C 2.675 178.742 176.117 -0.084 0.000 1.097 1291 I CA 1.287 62.523 61.300 -0.108 0.000 1.363 1291 I CB -1.122 36.810 38.000 -0.114 0.000 1.051 1291 I HN 0.206 nan 8.210 nan 0.000 0.413 1292 Q N 0.639 120.400 119.800 -0.065 0.000 2.050 1292 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 1292 Q C 2.134 178.107 176.000 -0.044 0.000 0.980 1292 Q CA 2.552 58.326 55.803 -0.048 0.000 0.840 1292 Q CB 0.013 28.729 28.738 -0.036 0.000 0.898 1292 Q HN 0.419 nan 8.270 nan 0.000 0.424 1293 T N 0.516 115.044 114.554 -0.043 0.000 2.821 1293 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 1293 T C 1.763 176.440 174.700 -0.039 0.000 1.046 1293 T CA 1.120 63.200 62.100 -0.034 0.000 1.139 1293 T CB -0.381 68.471 68.868 -0.028 0.000 0.871 1293 T HN 0.483 nan 8.240 nan 0.000 0.454 1294 A N 0.990 123.775 122.820 -0.059 0.000 1.902 1294 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 1294 A C 2.566 180.114 177.584 -0.060 0.000 1.181 1294 A CA 1.316 53.312 52.037 -0.067 0.000 0.623 1294 A CB -1.017 17.923 19.000 -0.101 0.000 0.818 1294 A HN 0.357 nan 8.150 nan 0.000 0.443 1295 V N 0.022 119.899 119.914 -0.061 0.000 2.343 1295 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 1295 V C 2.652 178.726 176.094 -0.034 0.000 1.051 1295 V CA 2.295 64.564 62.300 -0.051 0.000 1.036 1295 V CB -0.786 31.007 31.823 -0.049 0.000 0.654 1295 V HN 0.685 nan 8.190 nan 0.000 0.451 1296 R N -0.313 120.170 120.500 -0.029 0.000 2.092 1296 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 1296 R C 2.210 178.501 176.300 -0.015 0.000 1.119 1296 R CA 1.394 57.481 56.100 -0.021 0.000 0.970 1296 R CB -0.179 30.110 30.300 -0.019 0.000 0.864 1296 R HN 0.453 nan 8.270 nan 0.000 0.440 1297 L N 0.235 121.449 121.223 -0.015 0.000 2.109 1297 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 1297 L C 2.272 179.138 176.870 -0.007 0.000 1.086 1297 L CA 0.464 55.301 54.840 -0.006 0.000 0.760 1297 L CB -0.220 41.838 42.059 -0.002 0.000 0.910 1297 L HN 0.240 nan 8.230 nan 0.000 0.437 1298 L N -0.597 120.617 121.223 -0.016 0.000 2.127 1298 L HA 0.085 4.425 4.340 -0.000 0.000 0.203 1298 L C 0.842 177.709 176.870 -0.005 0.000 1.080 1298 L CA 1.093 55.924 54.840 -0.014 0.000 0.768 1298 L CB 0.101 42.142 42.059 -0.031 0.000 0.924 1298 L HN -0.037 nan 8.230 nan 0.000 0.444 1299 L N 2.161 123.380 121.223 -0.007 0.000 2.349 1299 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 1299 L C -2.004 174.869 176.870 0.004 0.000 1.115 1299 L CA -1.981 52.862 54.840 0.005 0.000 0.820 1299 L CB 0.294 42.356 42.059 0.005 0.000 1.135 1299 L HN 0.056 nan 8.230 nan 0.000 0.445 1300 P HA 0.044 nan 4.420 nan 0.000 0.275 1300 P C 0.752 178.048 177.300 -0.006 0.000 1.228 1300 P CA 0.029 63.132 63.100 0.005 0.000 0.786 1300 P CB 1.016 32.724 31.700 0.013 0.000 0.927 1301 G N 2.960 111.751 108.800 -0.015 0.000 3.903 1301 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.260 1301 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.260 1301 G C 1.302 176.167 174.900 -0.059 0.000 0.882 1301 G CA 1.670 46.750 45.100 -0.032 0.000 0.749 1301 G HN 0.546 nan 8.290 nan 0.000 1.415 1302 E N 0.504 120.665 120.200 -0.065 0.000 2.118 1302 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 1302 E C 2.765 179.295 176.600 -0.116 0.000 0.992 1302 E CA 1.218 57.542 56.400 -0.126 0.000 0.804 1302 E CB -0.402 29.255 29.700 -0.071 0.000 0.741 1302 E HN 0.554 nan 8.360 nan 0.000 0.458 1303 L N -0.577 120.638 121.223 -0.014 0.000 2.046 1303 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 1303 L C 2.423 179.303 176.870 0.016 0.000 1.077 1303 L CA 1.092 55.956 54.840 0.040 0.000 0.747 1303 L CB -0.587 41.505 42.059 0.054 0.000 0.896 1303 L HN 0.201 nan 8.230 nan 0.000 0.432 1304 A N 0.250 123.060 122.820 -0.016 0.000 1.883 1304 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 1304 A C 2.306 179.869 177.584 -0.036 0.000 1.186 1304 A CA 1.809 53.834 52.037 -0.021 0.000 0.624 1304 A CB -0.408 18.576 19.000 -0.026 0.000 0.822 1304 A HN 0.302 nan 8.150 nan 0.000 0.444 1305 K N -1.174 119.170 120.400 -0.092 0.000 2.044 1305 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 1305 K C 1.927 178.482 176.600 -0.074 0.000 1.049 1305 K CA 2.035 58.246 56.287 -0.127 0.000 0.927 1305 K CB -0.402 31.959 32.500 -0.232 0.000 0.713 1305 K HN 0.773 nan 8.250 nan 0.000 0.443 1306 H N -0.543 118.527 119.070 -0.000 0.000 2.428 1306 H HA 0.013 4.569 4.556 -0.000 0.000 0.296 1306 H C 2.097 177.424 175.328 -0.003 0.000 1.062 1306 H CA 0.604 56.652 56.048 -0.000 0.000 1.350 1306 H CB 0.126 29.890 29.762 0.003 0.000 1.403 1306 H HN 0.269 nan 8.280 nan 0.000 0.533 1307 A N 0.605 123.490 122.820 0.109 0.000 1.902 1307 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 1307 A C 2.519 180.120 177.584 0.028 0.000 1.181 1307 A CA 1.425 53.494 52.037 0.053 0.000 0.623 1307 A CB -0.800 18.215 19.000 0.025 0.000 0.818 1307 A HN 0.215 nan 8.150 nan 0.000 0.443 1308 V N 0.004 119.929 119.914 0.019 0.000 2.332 1308 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 1308 V C 2.799 178.903 176.094 0.016 0.000 1.055 1308 V CA 2.374 64.677 62.300 0.005 0.000 1.038 1308 V CB -0.788 31.032 31.823 -0.005 0.000 0.651 1308 V HN 0.567 nan 8.190 nan 0.000 0.450 1309 S N -0.743 114.980 115.700 0.038 0.000 2.355 1309 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 1309 S C 1.959 176.579 174.600 0.032 0.000 1.031 1309 S CA 1.205 59.431 58.200 0.043 0.000 0.993 1309 S CB -0.264 62.982 63.200 0.076 0.000 0.859 1309 S HN 0.624 nan 8.310 nan 0.000 0.453 1310 E N 0.928 121.149 120.200 0.034 0.000 2.077 1310 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 1310 E C 2.355 178.960 176.600 0.008 0.000 0.989 1310 E CA 1.187 57.598 56.400 0.018 0.000 0.800 1310 E CB -0.677 29.033 29.700 0.017 0.000 0.746 1310 E HN 0.550 nan 8.360 nan 0.000 0.452 1311 G N 0.987 109.788 108.800 0.002 0.000 2.433 1311 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 1311 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 1311 G C 1.711 176.607 174.900 -0.007 0.000 1.186 1311 G CA 1.517 46.610 45.100 -0.013 0.000 0.779 1311 G HN 0.216 nan 8.290 nan 0.000 0.543 1312 T N 0.420 114.974 114.554 0.000 0.000 2.684 1312 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 1312 T C 2.227 176.936 174.700 0.015 0.000 1.036 1312 T CA 1.620 63.723 62.100 0.006 0.000 1.148 1312 T CB -0.172 68.700 68.868 0.008 0.000 0.863 1312 T HN 0.369 nan 8.240 nan 0.000 0.436 1313 K N 0.958 121.369 120.400 0.017 0.000 2.063 1313 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 1313 K C 2.523 179.141 176.600 0.030 0.000 1.048 1313 K CA 1.259 57.559 56.287 0.022 0.000 0.928 1313 K CB -0.342 32.169 32.500 0.019 0.000 0.713 1313 K HN 0.287 nan 8.250 nan 0.000 0.442 1314 A N 0.469 123.304 122.820 0.024 0.000 1.902 1314 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 1314 A C 2.235 179.855 177.584 0.060 0.000 1.181 1314 A CA 1.723 53.780 52.037 0.033 0.000 0.623 1314 A CB -0.636 18.367 19.000 0.005 0.000 0.818 1314 A HN 0.180 nan 8.150 nan 0.000 0.443 1315 V N -0.393 119.544 119.914 0.038 0.000 2.307 1315 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 1315 V C 2.744 178.902 176.094 0.107 0.000 1.045 1315 V CA 2.447 64.785 62.300 0.062 0.000 1.024 1315 V CB -1.273 30.562 31.823 0.021 0.000 0.651 1315 V HN 0.602 nan 8.190 nan 0.000 0.449 1316 T N -0.365 114.228 114.554 0.066 0.000 2.759 1316 T HA -0.263 4.086 4.350 -0.000 0.000 0.269 1316 T C 1.929 176.665 174.700 0.061 0.000 1.042 1316 T CA 1.953 64.086 62.100 0.055 0.000 1.140 1316 T CB -0.188 68.700 68.868 0.034 0.000 0.864 1316 T HN 0.479 nan 8.240 nan 0.000 0.455 1317 K N -0.082 120.361 120.400 0.072 0.000 2.031 1317 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 1317 K C 2.206 178.857 176.600 0.085 0.000 1.049 1317 K CA 1.017 57.342 56.287 0.064 0.000 0.939 1317 K CB -0.330 32.208 32.500 0.063 0.000 0.717 1317 K HN 0.388 nan 8.250 nan 0.000 0.438 1318 Y N 1.788 122.088 120.300 0.000 0.000 2.207 1318 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 1318 Y C 2.097 177.997 175.900 -0.000 0.000 1.156 1318 Y CA 2.239 60.339 58.100 0.000 0.000 1.182 1318 Y CB -0.402 38.057 38.460 -0.001 0.000 0.979 1318 Y HN 0.259 nan 8.280 nan 0.000 0.521 1319 T N -2.810 111.784 114.554 0.067 0.000 3.148 1319 T HA -0.021 4.329 4.350 -0.000 0.000 0.253 1319 T C 1.391 176.052 174.700 -0.064 0.000 1.134 1319 T CA 0.606 62.693 62.100 -0.022 0.000 1.051 1319 T CB -0.616 68.293 68.868 0.068 0.000 0.959 1319 T HN 0.387 nan 8.240 nan 0.000 0.525 1320 S N -0.066 115.600 115.700 -0.057 0.000 2.568 1320 S HA 0.633 5.103 4.470 -0.000 0.000 0.232 1320 S C 1.090 175.645 174.600 -0.075 0.000 0.975 1320 S CA -0.229 57.942 58.200 -0.049 0.000 0.949 1320 S CB 0.175 63.363 63.200 -0.019 0.000 0.829 1320 S HN 0.584 nan 8.310 nan 0.000 0.479 1321 A N 1.013 123.750 122.820 -0.138 0.000 2.911 1321 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 1321 A C 0.028 177.508 177.584 -0.172 0.000 1.144 1321 A CA -0.552 51.399 52.037 -0.144 0.000 0.988 1321 A CB 0.039 18.957 19.000 -0.135 0.000 1.141 1321 A HN 0.447 nan 8.150 nan 0.000 0.552 1322 K N 0.000 120.314 120.400 -0.144 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 1322 K CB 0.000 32.400 32.500 -0.166 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543