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 1fyl_1_A DATA FIRST_RESID 194 DATA SEQUENCE RPAFVNKLWS XVNDKSNEKF IHWSTSGESI VVPNRERFVQ EVLPKYFKHS DATA SEQUENCE NFASFVRQLN XYGWHKVQDV KSXXXXXXND SRWEFENERH A 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 194 R HA 0.000 nan 4.340 nan 0.000 0.208 194 R C 0.000 176.303 176.300 0.005 0.000 0.893 194 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 194 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 195 P HA -0.054 nan 4.420 nan 0.000 0.266 195 P C 0.243 177.575 177.300 0.052 0.000 1.186 195 P CA 0.306 63.454 63.100 0.080 0.000 0.767 195 P CB 0.650 32.444 31.700 0.157 0.000 0.820 196 A N 2.406 125.286 122.820 0.100 0.000 1.940 196 A HA -0.234 4.086 4.320 0.000 0.000 0.219 196 A C 1.903 179.538 177.584 0.086 0.000 1.176 196 A CA 1.528 53.613 52.037 0.080 0.000 0.631 196 A CB -1.487 17.575 19.000 0.104 0.000 0.814 196 A HN 0.624 nan 8.150 nan 0.000 0.446 197 F N 0.751 120.747 119.950 0.077 0.000 2.102 197 F HA -0.151 4.378 4.527 0.004 0.000 0.298 197 F C 2.248 178.026 175.800 -0.038 0.000 1.105 197 F CA 1.918 59.992 58.000 0.122 0.000 1.239 197 F CB -0.363 38.755 39.000 0.197 0.000 0.991 197 F HN 0.030 nan 8.300 nan 0.000 0.474 198 V N 1.033 120.789 119.914 -0.264 0.000 2.287 198 V HA -0.367 3.753 4.120 0.000 0.000 0.248 198 V C 2.253 178.247 176.094 -0.166 0.000 1.053 198 V CA 2.189 64.302 62.300 -0.311 0.000 1.027 198 V CB -0.961 30.683 31.823 -0.298 0.000 0.646 198 V HN 0.363 nan 8.190 nan 0.000 0.447 199 N N 0.467 119.104 118.700 -0.105 0.000 2.043 199 N HA -0.174 4.566 4.740 0.000 0.000 0.193 199 N C 1.820 177.313 175.510 -0.028 0.000 1.037 199 N CA 1.592 54.630 53.050 -0.019 0.000 0.851 199 N CB -0.391 38.089 38.487 -0.013 0.000 1.027 199 N HN 0.524 nan 8.380 nan 0.000 0.422 200 K N 0.419 120.726 120.400 -0.154 0.000 2.009 200 K HA -0.130 4.190 4.320 0.000 0.000 0.210 200 K C 2.007 178.381 176.600 -0.376 0.000 1.049 200 K CA 0.863 56.999 56.287 -0.252 0.000 0.929 200 K CB -0.415 31.847 32.500 -0.396 0.000 0.714 200 K HN 0.026 nan 8.250 nan 0.000 0.440 201 L N 1.111 122.060 121.223 -0.457 0.000 2.012 201 L HA -0.199 4.141 4.340 0.000 0.000 0.210 201 L C 2.058 178.774 176.870 -0.256 0.000 1.073 201 L CA 1.698 56.279 54.840 -0.432 0.000 0.748 201 L CB -0.649 41.035 42.059 -0.625 0.000 0.891 201 L HN 0.420 nan 8.230 nan 0.000 0.431 202 W N 0.701 121.850 121.300 -0.251 0.000 2.317 202 W HA -0.214 4.446 4.660 -0.001 0.000 0.318 202 W C 1.812 178.281 176.519 -0.084 0.000 1.227 202 W CA 1.904 59.200 57.345 -0.083 0.000 1.269 202 W CB -0.762 28.692 29.460 -0.010 0.000 1.155 202 W HN 0.451 nan 8.180 nan 0.000 0.484 206 N N 0.675 119.191 118.700 -0.308 0.000 2.402 206 N HA 0.063 4.804 4.740 0.000 0.000 0.174 206 N C 0.570 176.030 175.510 -0.082 0.000 1.027 206 N CA 0.769 53.706 53.050 -0.190 0.000 0.891 206 N CB -0.011 38.250 38.487 -0.376 0.000 1.016 206 N HN 0.567 nan 8.380 nan 0.000 0.439 207 D N 2.494 122.856 120.400 -0.063 0.000 2.426 207 D HA -0.075 4.566 4.640 0.000 0.000 0.261 207 D C 1.215 177.538 176.300 0.038 0.000 1.245 207 D CA 0.199 54.207 54.000 0.013 0.000 0.917 207 D CB 0.685 41.529 40.800 0.073 0.000 1.123 207 D HN -0.015 nan 8.370 nan 0.000 0.508 208 K N 2.465 122.886 120.400 0.034 0.000 2.189 208 K HA -0.235 4.086 4.320 0.000 0.000 0.207 208 K C 1.425 178.062 176.600 0.062 0.000 1.046 208 K CA 1.655 57.966 56.287 0.040 0.000 0.928 208 K CB -0.080 32.437 32.500 0.028 0.000 0.720 208 K HN 0.503 nan 8.250 nan 0.000 0.458 209 S N 0.475 116.219 115.700 0.074 0.000 2.474 209 S HA -0.039 4.432 4.470 0.000 0.000 0.235 209 S C 1.130 175.836 174.600 0.176 0.000 0.997 209 S CA 0.838 59.098 58.200 0.100 0.000 0.949 209 S CB -0.137 63.107 63.200 0.073 0.000 0.766 209 S HN 0.331 nan 8.310 nan 0.000 0.517 210 N N 1.889 120.701 118.700 0.186 0.000 2.236 210 N HA 0.050 4.791 4.740 0.000 0.000 0.196 210 N C 1.409 177.096 175.510 0.296 0.000 1.114 210 N CA 0.776 54.008 53.050 0.303 0.000 0.859 210 N CB -0.068 38.546 38.487 0.212 0.000 0.982 210 N HN 0.852 nan 8.380 nan 0.000 0.493 211 E N 1.317 121.614 120.200 0.161 0.000 2.187 211 E HA -0.195 4.155 4.350 0.000 0.000 0.199 211 E C 1.044 177.696 176.600 0.088 0.000 1.004 211 E CA 1.212 57.678 56.400 0.109 0.000 0.813 211 E CB -0.028 29.681 29.700 0.015 0.000 0.736 211 E HN -0.005 nan 8.360 nan 0.000 0.468 212 K N -0.464 119.884 120.400 -0.086 0.000 2.426 212 K HA 0.058 4.378 4.320 0.000 0.000 0.193 212 K C 0.982 177.331 176.600 -0.418 0.000 1.028 212 K CA 0.489 56.587 56.287 -0.316 0.000 1.047 212 K CB 0.166 32.321 32.500 -0.575 0.000 0.821 212 K HN 0.295 nan 8.250 nan 0.000 0.513 213 F N -0.474 119.566 119.950 0.149 0.000 2.592 213 F HA 0.325 4.852 4.527 0.001 0.000 0.280 213 F C 0.828 176.717 175.800 0.149 0.000 1.083 213 F CA -0.334 57.767 58.000 0.170 0.000 1.365 213 F CB 0.765 39.884 39.000 0.199 0.000 1.100 213 F HN -0.212 nan 8.300 nan 0.000 0.633 214 I N 0.399 121.137 120.570 0.279 0.000 2.710 214 I HA 0.390 4.560 4.170 0.000 0.000 0.290 214 I C -1.523 174.591 176.117 -0.006 0.000 1.318 214 I CA -0.455 60.862 61.300 0.029 0.000 1.045 214 I CB 1.543 39.575 38.000 0.054 0.000 1.307 214 I HN 0.278 nan 8.210 nan 0.000 0.424 215 H N 2.831 121.835 119.070 -0.110 0.000 2.967 215 H HA 0.463 5.020 4.556 0.001 0.000 0.318 215 H C -2.171 173.079 175.328 -0.130 0.000 1.375 215 H CA -1.153 54.812 56.048 -0.139 0.000 1.132 215 H CB 0.350 30.104 29.762 -0.014 0.000 1.848 215 H HN 0.492 nan 8.280 nan 0.000 0.524 216 W N 1.657 123.057 121.300 0.167 0.000 2.150 216 W HA 0.427 5.087 4.660 0.001 0.000 0.341 216 W C 0.634 177.289 176.519 0.226 0.000 1.276 216 W CA 0.107 57.529 57.345 0.128 0.000 1.238 216 W CB 0.952 30.463 29.460 0.086 0.000 1.128 216 W HN 0.776 nan 8.180 nan 0.000 0.581 217 S N -0.505 115.461 115.700 0.444 0.000 2.608 217 S HA 0.033 4.504 4.470 0.000 0.000 0.261 217 S C 1.287 176.041 174.600 0.256 0.000 1.314 217 S CA -0.023 58.360 58.200 0.304 0.000 0.992 217 S CB 0.942 64.278 63.200 0.226 0.000 0.935 217 S HN 0.646 nan 8.310 nan 0.000 0.564 218 T N -1.672 112.983 114.554 0.169 0.000 2.946 218 T HA -0.121 4.229 4.350 0.000 0.000 0.271 218 T C 1.631 176.379 174.700 0.081 0.000 1.104 218 T CA 1.270 63.435 62.100 0.108 0.000 1.114 218 T CB -0.950 67.960 68.868 0.070 0.000 0.867 218 T HN 0.830 nan 8.240 nan 0.000 0.513 219 S N -0.024 115.733 115.700 0.094 0.000 2.517 219 S HA 0.467 4.937 4.470 0.000 0.000 0.214 219 S C 2.022 176.652 174.600 0.049 0.000 0.991 219 S CA 0.395 58.631 58.200 0.062 0.000 0.906 219 S CB -0.384 62.855 63.200 0.064 0.000 0.789 219 S HN 1.161 nan 8.310 nan 0.000 0.513 220 G N 1.470 110.330 108.800 0.101 0.000 2.179 220 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 220 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 220 G C 0.597 175.611 174.900 0.189 0.000 0.977 220 G CA 0.503 45.617 45.100 0.024 0.000 0.641 220 G HN 0.563 nan 8.290 nan 0.000 0.533 221 E N 0.111 120.444 120.200 0.222 0.000 2.274 221 E HA 0.169 4.520 4.350 0.000 0.000 0.194 221 E C 1.330 178.171 176.600 0.402 0.000 0.996 221 E CA 1.013 57.564 56.400 0.253 0.000 0.840 221 E CB 0.055 29.843 29.700 0.146 0.000 0.772 221 E HN 0.779 nan 8.360 nan 0.000 0.491 222 S N -0.533 115.439 115.700 0.453 0.000 2.607 222 S HA 0.519 4.990 4.470 0.000 0.000 0.273 222 S C -0.745 174.086 174.600 0.385 0.000 1.148 222 S CA -0.954 57.522 58.200 0.459 0.000 0.833 222 S CB 1.487 64.857 63.200 0.283 0.000 1.130 222 S HN 0.010 nan 8.310 nan 0.000 0.470 223 I N 1.837 122.523 120.570 0.193 0.000 2.336 223 I HA 0.464 4.634 4.170 0.000 0.000 0.292 223 I C -0.908 175.178 176.117 -0.052 0.000 0.991 223 I CA -0.750 60.478 61.300 -0.119 0.000 1.227 223 I CB 1.758 39.523 38.000 -0.393 0.000 1.366 223 I HN 0.500 nan 8.210 nan 0.000 0.466 224 V N 7.421 127.207 119.914 -0.215 0.000 2.435 224 V HA 0.368 4.488 4.120 0.000 0.000 0.290 224 V C -0.160 175.750 176.094 -0.306 0.000 1.030 224 V CA -0.657 61.488 62.300 -0.258 0.000 0.881 224 V CB 1.788 33.402 31.823 -0.348 0.000 0.983 224 V HN 0.368 nan 8.190 nan 0.000 0.445 225 V N 7.636 127.468 119.914 -0.136 0.000 2.305 225 V HA 0.254 4.374 4.120 0.000 0.000 0.275 225 V C -1.664 174.429 176.094 -0.002 0.000 1.020 225 V CA -1.244 61.007 62.300 -0.082 0.000 0.811 225 V CB 1.517 33.291 31.823 -0.081 0.000 1.031 225 V HN 0.708 nan 8.190 nan 0.000 0.439 226 P HA -0.123 nan 4.420 nan 0.000 0.216 226 P C 0.474 177.810 177.300 0.059 0.000 1.150 226 P CA 1.316 64.436 63.100 0.033 0.000 0.843 226 P CB 0.243 31.965 31.700 0.036 0.000 0.787 227 N N -1.541 117.212 118.700 0.087 0.000 2.594 227 N HA 0.054 4.794 4.740 0.000 0.000 0.280 227 N C 0.788 176.345 175.510 0.078 0.000 1.156 227 N CA -0.344 52.759 53.050 0.088 0.000 0.831 227 N CB 0.913 39.454 38.487 0.090 0.000 1.379 227 N HN -0.236 nan 8.380 nan 0.000 0.536 228 R N 2.595 123.064 120.500 -0.051 0.000 2.113 228 R HA -0.216 4.124 4.340 0.000 0.000 0.244 228 R C 0.363 176.561 176.300 -0.170 0.000 1.142 228 R CA 2.066 57.962 56.100 -0.340 0.000 0.953 228 R CB 0.209 30.007 30.300 -0.836 0.000 0.860 228 R HN 0.458 nan 8.270 nan 0.000 0.438 229 E N 0.294 120.441 120.200 -0.088 0.000 2.038 229 E HA -0.162 4.188 4.350 0.000 0.000 0.195 229 E C 2.170 178.775 176.600 0.008 0.000 1.000 229 E CA 1.599 57.973 56.400 -0.042 0.000 0.803 229 E CB -0.242 29.451 29.700 -0.012 0.000 0.750 229 E HN 0.314 nan 8.360 nan 0.000 0.448 230 R N -0.463 120.092 120.500 0.093 0.000 2.080 230 R HA -0.134 4.206 4.340 0.000 0.000 0.236 230 R C 2.203 178.554 176.300 0.085 0.000 1.137 230 R CA 1.547 57.752 56.100 0.174 0.000 0.943 230 R CB -0.645 29.896 30.300 0.401 0.000 0.846 230 R HN 0.213 nan 8.270 nan 0.000 0.431 231 F N 0.559 120.536 119.950 0.045 0.000 2.091 231 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 231 F C 1.872 177.582 175.800 -0.149 0.000 1.103 231 F CA 1.623 59.596 58.000 -0.044 0.000 1.228 231 F CB -0.488 38.517 39.000 0.007 0.000 0.984 231 F HN -0.204 nan 8.300 nan 0.000 0.477 232 V N 0.616 120.423 119.914 -0.178 0.000 2.295 232 V HA -0.328 3.793 4.120 0.000 0.000 0.246 232 V C 2.368 178.297 176.094 -0.276 0.000 1.049 232 V CA 2.366 64.515 62.300 -0.252 0.000 1.024 232 V CB -0.895 30.890 31.823 -0.063 0.000 0.648 232 V HN 0.442 nan 8.190 nan 0.000 0.447 233 Q N -0.653 119.022 119.800 -0.208 0.000 2.079 233 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 233 Q C 2.202 178.035 176.000 -0.278 0.000 0.974 233 Q CA 1.314 57.002 55.803 -0.191 0.000 0.840 233 Q CB -0.058 28.609 28.738 -0.119 0.000 0.898 233 Q HN 0.629 nan 8.270 nan 0.000 0.430 234 E N -0.554 119.388 120.200 -0.430 0.000 2.364 234 E HA 0.010 4.360 4.350 0.000 0.000 0.196 234 E C 1.794 178.053 176.600 -0.568 0.000 0.990 234 E CA 0.494 56.550 56.400 -0.574 0.000 0.886 234 E CB 0.679 29.767 29.700 -1.020 0.000 0.866 234 E HN 0.133 nan 8.360 nan 0.000 0.493 235 V N 0.825 120.368 119.914 -0.619 0.000 2.911 235 V HA 0.035 4.155 4.120 0.000 0.000 0.237 235 V C 2.351 178.228 176.094 -0.362 0.000 1.156 235 V CA 0.162 62.188 62.300 -0.458 0.000 1.180 235 V CB -0.163 31.370 31.823 -0.482 0.000 0.932 235 V HN 0.093 nan 8.190 nan 0.000 0.483 236 L N 1.291 122.111 121.223 -0.671 0.000 2.021 236 L HA -0.137 4.203 4.340 0.000 0.000 0.215 236 L C -0.018 176.807 176.870 -0.074 0.000 1.074 236 L CA 2.245 56.872 54.840 -0.355 0.000 0.760 236 L CB -1.541 40.243 42.059 -0.458 0.000 0.889 236 L HN 0.370 nan 8.230 nan 0.000 0.433 237 P HA -0.181 nan 4.420 nan 0.000 0.223 237 P C 1.051 178.250 177.300 -0.169 0.000 1.144 237 P CA 1.394 64.415 63.100 -0.131 0.000 0.783 237 P CB -0.114 31.491 31.700 -0.158 0.000 0.771 238 K N -1.494 118.771 120.400 -0.226 0.000 2.228 238 K HA -0.059 4.262 4.320 0.000 0.000 0.202 238 K C 1.579 177.781 176.600 -0.664 0.000 1.051 238 K CA 1.171 57.192 56.287 -0.442 0.000 0.960 238 K CB -0.159 32.003 32.500 -0.563 0.000 0.743 238 K HN 0.291 nan 8.250 nan 0.000 0.458 239 Y N -1.439 118.718 120.300 -0.239 0.000 2.483 239 Y HA 0.221 4.771 4.550 -0.000 0.000 0.258 239 Y C 0.353 175.872 175.900 -0.636 0.000 1.083 239 Y CA -0.407 57.428 58.100 -0.442 0.000 1.283 239 Y CB 0.617 38.742 38.460 -0.557 0.000 1.178 239 Y HN -0.192 nan 8.280 nan 0.000 0.515 240 F N 0.546 120.515 119.950 0.032 0.000 2.546 240 F HA 0.479 5.007 4.527 0.002 0.000 0.320 240 F C -0.234 175.526 175.800 -0.068 0.000 1.076 240 F CA -1.599 56.413 58.000 0.020 0.000 0.928 240 F CB 1.466 40.507 39.000 0.067 0.000 1.189 240 F HN -0.446 nan 8.300 nan 0.000 0.465 241 K N 2.549 123.018 120.400 0.115 0.000 2.234 241 K HA 0.266 4.586 4.320 0.000 0.000 0.277 241 K C -0.857 175.732 176.600 -0.018 0.000 1.038 241 K CA -0.607 55.625 56.287 -0.090 0.000 0.888 241 K CB 0.430 32.895 32.500 -0.058 0.000 1.091 241 K HN 0.630 nan 8.250 nan 0.000 0.467 242 H N -0.343 118.765 119.070 0.063 0.000 2.702 242 H HA -0.159 4.398 4.556 0.002 0.000 0.328 242 H C -0.538 174.816 175.328 0.044 0.000 1.111 242 H CA 0.659 56.733 56.048 0.042 0.000 1.109 242 H CB -1.185 28.596 29.762 0.032 0.000 1.606 242 H HN 0.579 nan 8.280 nan 0.000 0.399 243 S N 0.726 116.487 115.700 0.101 0.000 2.627 243 S HA 0.670 5.141 4.470 0.000 0.000 0.283 243 S C -0.300 174.303 174.600 0.005 0.000 1.127 243 S CA -0.320 57.900 58.200 0.035 0.000 0.863 243 S CB 1.999 65.176 63.200 -0.038 0.000 1.121 243 S HN 0.640 nan 8.310 nan 0.000 0.479 244 N N 0.468 119.164 118.700 -0.006 0.000 2.509 244 N HA 0.473 5.213 4.740 0.000 0.000 0.280 244 N C 0.101 175.653 175.510 0.071 0.000 1.306 244 N CA -0.947 52.124 53.050 0.036 0.000 0.782 244 N CB 0.043 38.560 38.487 0.050 0.000 1.493 244 N HN 0.375 nan 8.380 nan 0.000 0.498 245 F N 0.415 120.348 119.950 -0.028 0.000 2.161 245 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 245 F C 2.276 178.076 175.800 -0.000 0.000 1.089 245 F CA 1.863 59.860 58.000 -0.004 0.000 1.282 245 F CB -0.567 38.373 39.000 -0.101 0.000 1.010 245 F HN 0.735 nan 8.300 nan 0.000 0.485 246 A N -0.817 122.034 122.820 0.053 0.000 1.865 246 A HA -0.257 4.063 4.320 0.000 0.000 0.217 246 A C 2.403 179.926 177.584 -0.101 0.000 1.191 246 A CA 2.289 54.317 52.037 -0.014 0.000 0.623 246 A CB -1.546 17.480 19.000 0.042 0.000 0.826 246 A HN 0.454 nan 8.150 nan 0.000 0.444 247 S N -1.398 114.251 115.700 -0.084 0.000 2.370 247 S HA -0.204 4.266 4.470 0.000 0.000 0.226 247 S C 1.850 176.314 174.600 -0.228 0.000 1.033 247 S CA 1.763 59.883 58.200 -0.134 0.000 1.011 247 S CB -0.616 62.523 63.200 -0.100 0.000 0.852 247 S HN 0.556 nan 8.310 nan 0.000 0.457 248 F N 2.406 122.110 119.950 -0.409 0.000 2.046 248 F HA -0.074 4.452 4.527 -0.001 0.000 0.297 248 F C 2.301 177.786 175.800 -0.524 0.000 1.123 248 F CA 1.794 59.502 58.000 -0.488 0.000 1.199 248 F CB -0.979 37.746 39.000 -0.458 0.000 0.972 248 F HN 0.102 nan 8.300 nan 0.000 0.474 249 V N 1.102 120.644 119.914 -0.620 0.000 2.332 249 V HA -0.338 3.783 4.120 0.000 0.000 0.248 249 V C 2.598 178.446 176.094 -0.410 0.000 1.055 249 V CA 2.302 64.259 62.300 -0.571 0.000 1.038 249 V CB -0.703 30.933 31.823 -0.312 0.000 0.651 249 V HN 0.310 nan 8.190 nan 0.000 0.450 250 R N -0.697 119.609 120.500 -0.323 0.000 2.083 250 R HA -0.179 4.161 4.340 0.000 0.000 0.237 250 R C 2.465 178.534 176.300 -0.385 0.000 1.137 250 R CA 1.511 57.451 56.100 -0.266 0.000 0.951 250 R CB -0.381 29.801 30.300 -0.197 0.000 0.851 250 R HN 0.532 nan 8.270 nan 0.000 0.434 251 Q N 0.687 120.142 119.800 -0.574 0.000 2.050 251 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 251 Q C 2.349 177.841 176.000 -0.846 0.000 0.980 251 Q CA 1.286 56.566 55.803 -0.871 0.000 0.840 251 Q CB -0.223 27.646 28.738 -1.447 0.000 0.898 251 Q HN 0.395 nan 8.270 nan 0.000 0.424 252 L N 0.929 121.674 121.223 -0.796 0.000 2.043 252 L HA -0.213 4.127 4.340 0.000 0.000 0.212 252 L C 1.513 178.329 176.870 -0.090 0.000 1.075 252 L CA 0.656 55.294 54.840 -0.336 0.000 0.752 252 L CB -0.583 41.060 42.059 -0.693 0.000 0.891 252 L HN 0.270 nan 8.230 nan 0.000 0.432 256 G N -0.468 108.274 108.800 -0.096 0.000 2.179 256 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 256 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 256 G C -0.086 174.655 174.900 -0.265 0.000 0.977 256 G CA -0.097 44.890 45.100 -0.188 0.000 0.641 256 G HN 0.275 nan 8.290 nan 0.000 0.533 257 W N 1.361 122.587 121.300 -0.124 0.000 2.316 257 W HA 0.718 5.378 4.660 -0.001 0.000 0.311 257 W C 0.746 177.146 176.519 -0.199 0.000 1.217 257 W CA -0.387 56.929 57.345 -0.048 0.000 1.199 257 W CB 0.646 30.067 29.460 -0.065 0.000 1.202 257 W HN 0.103 nan 8.180 nan 0.000 0.528 258 H N 1.894 121.228 119.070 0.440 0.000 2.690 258 H HA 0.217 4.773 4.556 -0.000 0.000 0.368 258 H C -0.436 175.155 175.328 0.439 0.000 1.150 258 H CA -1.257 55.008 56.048 0.360 0.000 1.174 258 H CB 2.111 31.994 29.762 0.202 0.000 1.684 258 H HN 0.277 nan 8.280 nan 0.000 0.538 259 K N 2.170 122.871 120.400 0.502 0.000 2.412 259 K HA 0.127 4.447 4.320 0.000 0.000 0.281 259 K C -0.530 176.106 176.600 0.060 0.000 1.027 259 K CA -0.287 56.112 56.287 0.188 0.000 0.989 259 K CB 0.474 33.025 32.500 0.085 0.000 0.935 259 K HN 0.225 nan 8.250 nan 0.000 0.475 260 V N 5.208 125.092 119.914 -0.051 0.000 2.488 260 V HA 0.044 4.165 4.120 0.000 0.000 0.277 260 V C 0.077 176.103 176.094 -0.113 0.000 1.046 260 V CA -0.159 62.118 62.300 -0.038 0.000 0.986 260 V CB 1.330 33.136 31.823 -0.028 0.000 0.989 260 V HN 0.738 nan 8.190 nan 0.000 0.475 261 Q N 4.056 123.810 119.800 -0.077 0.000 2.644 261 Q HA 0.249 4.590 4.340 0.000 0.000 0.245 261 Q C -0.298 175.659 176.000 -0.071 0.000 1.064 261 Q CA -0.282 55.463 55.803 -0.097 0.000 0.860 261 Q CB 0.986 29.677 28.738 -0.077 0.000 1.145 261 Q HN 0.971 nan 8.270 nan 0.000 0.515 262 D N -0.908 119.446 120.400 -0.076 0.000 2.538 262 D HA 0.080 4.720 4.640 0.000 0.000 0.231 262 D C 0.061 176.328 176.300 -0.056 0.000 1.229 262 D CA -0.326 53.642 54.000 -0.054 0.000 0.828 262 D CB 0.448 41.223 40.800 -0.042 0.000 1.035 262 D HN -0.016 nan 8.370 nan 0.000 0.495 263 V N 0.689 120.561 119.914 -0.070 0.000 2.439 263 V HA 0.268 4.388 4.120 0.000 0.000 0.282 263 V C 0.080 176.146 176.094 -0.048 0.000 1.039 263 V CA -0.718 61.544 62.300 -0.063 0.000 0.913 263 V CB 1.457 33.230 31.823 -0.082 0.000 0.983 263 V HN -0.040 nan 8.190 nan 0.000 0.460 264 K N 3.524 123.902 120.400 -0.037 0.000 2.299 264 K HA 0.406 4.726 4.320 0.000 0.000 0.268 264 K C 0.479 177.063 176.600 -0.027 0.000 1.075 264 K CA -0.099 56.171 56.287 -0.029 0.000 0.936 264 K CB 0.730 33.217 32.500 -0.023 0.000 1.228 264 K HN 0.766 nan 8.250 nan 0.000 0.454 273 D N 0.294 120.684 120.400 -0.017 0.000 2.378 273 D HA -0.038 4.602 4.640 0.000 0.000 0.222 273 D C 1.391 177.728 176.300 0.063 0.000 0.980 273 D CA 0.800 54.790 54.000 -0.018 0.000 0.907 273 D CB 0.417 41.230 40.800 0.021 0.000 0.899 273 D HN 0.315 nan 8.370 nan 0.000 0.527 274 S N -0.490 115.253 115.700 0.072 0.000 2.461 274 S HA -0.023 4.447 4.470 0.000 0.000 0.228 274 S C 1.002 175.717 174.600 0.192 0.000 1.005 274 S CA -0.070 58.205 58.200 0.126 0.000 0.942 274 S CB 0.344 63.583 63.200 0.065 0.000 0.776 274 S HN 0.160 nan 8.310 nan 0.000 0.514 275 R N 0.279 120.835 120.500 0.093 0.000 2.265 275 R HA 0.206 4.546 4.340 0.000 0.000 0.314 275 R C -1.828 174.485 176.300 0.022 0.000 1.053 275 R CA -0.245 55.897 56.100 0.069 0.000 0.931 275 R CB 0.399 30.692 30.300 -0.011 0.000 1.024 275 R HN 0.174 nan 8.270 nan 0.000 0.457 276 W N 2.626 123.832 121.300 -0.156 0.000 2.736 276 W HA 0.380 5.039 4.660 -0.001 0.000 0.335 276 W C -0.461 175.804 176.519 -0.423 0.000 1.059 276 W CA -0.457 56.724 57.345 -0.272 0.000 1.226 276 W CB 1.800 31.177 29.460 -0.140 0.000 1.416 276 W HN 0.505 nan 8.180 nan 0.000 0.505 277 E N 2.249 122.182 120.200 -0.445 0.000 2.308 277 E HA 0.520 4.870 4.350 0.000 0.000 0.275 277 E C -1.849 174.441 176.600 -0.517 0.000 0.890 277 E CA -0.656 55.525 56.400 -0.365 0.000 0.754 277 E CB 1.557 31.167 29.700 -0.150 0.000 1.207 277 E HN 0.237 nan 8.360 nan 0.000 0.426 278 F N 1.630 121.674 119.950 0.156 0.000 2.520 278 F HA 0.470 4.997 4.527 -0.000 0.000 0.322 278 F C 0.148 176.195 175.800 0.411 0.000 1.103 278 F CA -0.776 57.379 58.000 0.259 0.000 0.926 278 F CB 2.061 41.172 39.000 0.187 0.000 1.154 278 F HN 0.375 nan 8.300 nan 0.000 0.453 279 E N 1.252 121.836 120.200 0.640 0.000 2.312 279 E HA 0.313 4.663 4.350 0.000 0.000 0.267 279 E C -1.419 175.450 176.600 0.449 0.000 0.894 279 E CA -0.874 55.851 56.400 0.542 0.000 0.773 279 E CB 1.626 31.514 29.700 0.314 0.000 1.241 279 E HN 0.577 nan 8.360 nan 0.000 0.432 280 N N 1.721 120.482 118.700 0.101 0.000 2.443 280 N HA 0.073 4.813 4.740 0.000 0.000 0.295 280 N C 0.218 175.725 175.510 -0.004 0.000 1.076 280 N CA 0.100 52.994 53.050 -0.261 0.000 0.919 280 N CB 1.334 39.256 38.487 -0.941 0.000 1.176 280 N HN 0.609 nan 8.380 nan 0.000 0.487 281 E N 1.246 121.457 120.200 0.017 0.000 2.171 281 E HA -0.159 4.191 4.350 0.000 0.000 0.197 281 E C -0.043 176.484 176.600 -0.123 0.000 0.997 281 E CA 1.193 57.613 56.400 0.033 0.000 0.810 281 E CB 0.197 29.922 29.700 0.041 0.000 0.738 281 E HN 0.365 nan 8.360 nan 0.000 0.467 282 R N 0.817 121.221 120.500 -0.160 0.000 2.229 282 R HA 0.265 4.606 4.340 0.000 0.000 0.328 282 R C -0.692 175.530 176.300 -0.131 0.000 1.009 282 R CA -0.235 55.736 56.100 -0.216 0.000 0.864 282 R CB 0.761 30.973 30.300 -0.147 0.000 1.085 282 R HN 0.199 nan 8.270 nan 0.000 0.453 283 H N -0.088 118.966 119.070 -0.026 0.000 2.990 283 H HA 0.624 5.180 4.556 0.000 0.000 0.343 283 H C -0.688 174.638 175.328 -0.004 0.000 1.270 283 H CA -1.015 55.027 56.048 -0.010 0.000 1.118 283 H CB 0.522 30.288 29.762 0.006 0.000 1.861 283 H HN 0.567 nan 8.280 nan 0.000 0.544 284 A N 0.000 122.939 122.820 0.198 0.000 2.254 284 A HA 0.000 4.320 4.320 0.000 0.000 0.244 284 A CA 0.000 52.110 52.037 0.122 0.000 0.836 284 A CB 0.000 19.046 19.000 0.077 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486