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 1c6y_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPV VTIKIGGQLM EALIDTGADD TVLEEMDLPG RWKPKIIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PTNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.322 177.300 0.037 0.000 1.155 201 P CA 0.000 63.120 63.100 0.034 0.000 0.800 201 P CB 0.000 31.715 31.700 0.024 0.000 0.726 202 Q N 0.671 120.493 119.800 0.036 0.000 2.316 202 Q HA 0.697 5.047 4.340 0.017 0.000 0.264 202 Q C -1.284 174.741 176.000 0.042 0.000 0.987 202 Q CA -0.749 55.077 55.803 0.040 0.000 0.852 202 Q CB 1.340 30.104 28.738 0.043 0.000 1.287 202 Q HN 0.412 nan 8.270 nan 0.000 0.448 203 I N 2.800 123.393 120.570 0.039 0.000 2.466 203 I HA 0.279 4.459 4.170 0.017 0.000 0.289 203 I C 0.053 176.189 176.117 0.031 0.000 1.026 203 I CA -0.473 60.850 61.300 0.038 0.000 1.078 203 I CB 2.315 40.330 38.000 0.026 0.000 1.249 203 I HN 0.675 nan 8.210 nan 0.000 0.429 204 T N 3.486 118.071 114.554 0.053 0.000 2.881 204 T HA 0.564 4.924 4.350 0.017 0.000 0.278 204 T C 0.342 175.000 174.700 -0.069 0.000 0.982 204 T CA -0.753 61.356 62.100 0.014 0.000 0.989 204 T CB 1.182 70.149 68.868 0.165 0.000 1.058 204 T HN 0.430 nan 8.240 nan 0.000 0.529 205 L N 0.141 121.201 121.223 -0.271 0.000 2.984 205 L HA 0.337 4.687 4.340 0.017 0.000 0.246 205 L C 0.781 177.455 176.870 -0.327 0.000 1.268 205 L CA -0.612 54.066 54.840 -0.270 0.000 1.054 205 L CB -0.535 41.359 42.059 -0.275 0.000 1.393 205 L HN 0.745 nan 8.230 nan 0.000 0.532 206 W N 0.111 121.408 121.300 -0.005 0.000 2.441 206 W HA 0.020 4.690 4.660 0.017 0.000 0.302 206 W C 1.206 177.721 176.519 -0.006 0.000 1.191 206 W CA -0.002 57.340 57.345 -0.006 0.000 1.327 206 W CB 0.091 29.548 29.460 -0.004 0.000 1.128 206 W HN 0.137 nan 8.180 nan 0.000 0.522 207 Q N 0.718 120.638 119.800 0.200 0.000 2.215 207 Q HA 0.229 4.579 4.340 0.017 0.000 0.256 207 Q C 0.280 176.308 176.000 0.047 0.000 0.972 207 Q CA -0.816 55.052 55.803 0.108 0.000 0.889 207 Q CB 0.854 29.650 28.738 0.096 0.000 1.281 207 Q HN -0.020 nan 8.270 nan 0.000 0.456 208 R N 1.969 122.484 120.500 0.026 0.000 2.489 208 R HA 0.192 4.543 4.340 0.017 0.000 0.287 208 R C -2.175 174.129 176.300 0.007 0.000 1.053 208 R CA -1.314 54.788 56.100 0.004 0.000 1.036 208 R CB -0.267 30.033 30.300 -0.000 0.000 0.966 208 R HN 0.350 nan 8.270 nan 0.000 0.432 209 P HA 0.047 nan 4.420 nan 0.000 0.267 209 P C -0.783 176.519 177.300 0.003 0.000 1.328 209 P CA -0.127 62.975 63.100 0.002 0.000 0.990 209 P CB 0.669 32.366 31.700 -0.006 0.000 1.168 210 V N 5.100 125.018 119.914 0.007 0.000 2.495 210 V HA 0.378 4.508 4.120 0.017 0.000 0.298 210 V C 0.652 176.748 176.094 0.004 0.000 1.031 210 V CA -0.729 61.574 62.300 0.004 0.000 0.871 210 V CB 2.129 33.954 31.823 0.004 0.000 0.988 210 V HN 0.419 nan 8.190 nan 0.000 0.432 211 V N 1.506 121.421 119.914 0.001 0.000 2.960 211 V HA 0.709 4.840 4.120 0.017 0.000 0.315 211 V C -0.073 176.016 176.094 -0.007 0.000 1.087 211 V CA -0.626 61.673 62.300 -0.003 0.000 0.982 211 V CB 1.979 33.801 31.823 -0.002 0.000 1.039 211 V HN 0.726 nan 8.190 nan 0.000 0.437 212 T N 4.762 119.309 114.554 -0.012 0.000 2.727 212 T HA 0.617 4.977 4.350 0.017 0.000 0.298 212 T C 0.057 174.747 174.700 -0.017 0.000 0.942 212 T CA 0.042 62.134 62.100 -0.014 0.000 0.997 212 T CB 0.016 68.875 68.868 -0.016 0.000 0.917 212 T HN 0.832 nan 8.240 nan 0.000 0.487 213 I N 0.024 120.586 120.570 -0.014 0.000 2.947 213 I HA 0.758 4.938 4.170 0.017 0.000 0.314 213 I C -0.325 175.782 176.117 -0.015 0.000 1.028 213 I CA -1.273 60.019 61.300 -0.014 0.000 1.077 213 I CB 1.780 39.775 38.000 -0.009 0.000 1.274 213 I HN 0.308 nan 8.210 nan 0.000 0.485 214 K N 3.896 124.287 120.400 -0.014 0.000 2.579 214 K HA 0.606 4.936 4.320 0.017 0.000 0.250 214 K C -1.848 174.742 176.600 -0.017 0.000 0.952 214 K CA -0.600 55.678 56.287 -0.016 0.000 0.857 214 K CB 1.852 34.343 32.500 -0.014 0.000 1.123 214 K HN 0.807 nan 8.250 nan 0.000 0.433 215 I N 3.410 123.967 120.570 -0.023 0.000 2.476 215 I HA 0.408 4.588 4.170 0.017 0.000 0.281 215 I C 0.266 176.361 176.117 -0.037 0.000 1.040 215 I CA 0.303 61.584 61.300 -0.031 0.000 1.094 215 I CB 1.364 39.340 38.000 -0.039 0.000 1.219 215 I HN 0.894 nan 8.210 nan 0.000 0.450 216 G N 4.277 113.058 108.800 -0.033 0.000 2.132 216 G HA2 -0.086 3.884 3.960 0.017 0.000 0.228 216 G HA3 -0.086 3.884 3.960 0.017 0.000 0.228 216 G C 1.035 175.921 174.900 -0.023 0.000 1.000 216 G CA 0.082 45.162 45.100 -0.032 0.000 0.693 216 G HN 1.943 nan 8.290 nan 0.000 0.515 217 G N -1.896 106.893 108.800 -0.018 0.000 2.234 217 G HA2 -0.203 3.767 3.960 0.017 0.000 0.260 217 G HA3 -0.203 3.767 3.960 0.017 0.000 0.260 217 G C 0.273 175.164 174.900 -0.015 0.000 0.987 217 G CA 1.366 46.457 45.100 -0.014 0.000 0.625 217 G HN 1.280 nan 8.290 nan 0.000 0.532 218 Q N -0.156 119.633 119.800 -0.018 0.000 2.256 218 Q HA 0.738 5.088 4.340 0.017 0.000 0.257 218 Q C 0.434 176.424 176.000 -0.018 0.000 0.936 218 Q CA -0.403 55.389 55.803 -0.018 0.000 0.903 218 Q CB 1.466 30.192 28.738 -0.021 0.000 1.263 218 Q HN 0.355 nan 8.270 nan 0.000 0.440 219 L N 3.702 124.916 121.223 -0.016 0.000 2.290 219 L HA 0.406 4.756 4.340 0.017 0.000 0.284 219 L C -0.165 176.695 176.870 -0.016 0.000 1.078 219 L CA 0.092 54.923 54.840 -0.015 0.000 0.815 219 L CB 0.364 42.415 42.059 -0.014 0.000 1.162 219 L HN 0.566 nan 8.230 nan 0.000 0.435 220 M N 2.373 121.963 119.600 -0.016 0.000 2.821 220 M HA 0.492 4.982 4.480 0.017 0.000 0.294 220 M C -1.083 175.210 176.300 -0.013 0.000 1.195 220 M CA -0.889 54.402 55.300 -0.016 0.000 0.784 220 M CB 2.157 34.745 32.600 -0.019 0.000 1.755 220 M HN 0.299 nan 8.290 nan 0.000 0.477 221 E N 0.252 120.445 120.200 -0.012 0.000 2.266 221 E HA 0.783 5.144 4.350 0.017 0.000 0.268 221 E C -1.614 174.980 176.600 -0.009 0.000 0.879 221 E CA -0.408 55.987 56.400 -0.009 0.000 0.762 221 E CB 2.338 32.034 29.700 -0.007 0.000 1.199 221 E HN 0.680 nan 8.360 nan 0.000 0.422 222 A N 1.981 124.798 122.820 -0.006 0.000 2.539 222 A HA 0.677 5.007 4.320 0.017 0.000 0.296 222 A C -1.758 175.824 177.584 -0.003 0.000 1.073 222 A CA -0.748 51.286 52.037 -0.005 0.000 0.700 222 A CB 1.031 20.028 19.000 -0.005 0.000 1.296 222 A HN 0.502 nan 8.150 nan 0.000 0.405 223 L N 2.170 123.390 121.223 -0.004 0.000 2.265 223 L HA 0.500 4.850 4.340 0.017 0.000 0.288 223 L C -0.461 176.408 176.870 -0.002 0.000 1.058 223 L CA -0.191 54.647 54.840 -0.004 0.000 0.809 223 L CB 0.348 42.403 42.059 -0.007 0.000 1.179 223 L HN 0.552 nan 8.230 nan 0.000 0.429 224 I N 4.961 125.531 120.570 -0.001 0.000 2.471 224 I HA 0.069 4.249 4.170 0.017 0.000 0.294 224 I C -0.280 175.835 176.117 -0.003 0.000 1.123 224 I CA 0.202 61.503 61.300 0.002 0.000 1.336 224 I CB 0.060 38.063 38.000 0.006 0.000 1.430 224 I HN 0.609 nan 8.210 nan 0.000 0.533 225 D N 5.297 125.695 120.400 -0.003 0.000 2.460 225 D HA 0.109 4.759 4.640 0.017 0.000 0.232 225 D C 1.204 177.502 176.300 -0.004 0.000 1.079 225 D CA -0.433 53.562 54.000 -0.007 0.000 0.864 225 D CB 1.289 42.084 40.800 -0.009 0.000 1.048 225 D HN 0.576 nan 8.370 nan 0.000 0.523 226 T N -0.174 114.376 114.554 -0.006 0.000 3.118 226 T HA 0.087 4.447 4.350 0.017 0.000 0.260 226 T C 1.596 176.293 174.700 -0.005 0.000 1.139 226 T CA 0.459 62.558 62.100 -0.002 0.000 1.085 226 T CB 0.150 69.019 68.868 0.001 0.000 0.934 226 T HN 0.286 nan 8.240 nan 0.000 0.518 227 G N 0.490 109.283 108.800 -0.012 0.000 3.042 227 G HA2 0.521 4.491 3.960 0.017 0.000 0.212 227 G HA3 0.521 4.491 3.960 0.017 0.000 0.212 227 G C 0.409 175.301 174.900 -0.012 0.000 1.166 227 G CA 0.008 45.099 45.100 -0.015 0.000 0.767 227 G HN 0.784 nan 8.290 nan 0.000 0.546 228 A N 0.481 123.297 122.820 -0.007 0.000 2.271 228 A HA 0.539 4.869 4.320 0.017 0.000 0.317 228 A C 0.661 178.247 177.584 0.004 0.000 1.245 228 A CA -0.505 51.530 52.037 -0.003 0.000 0.857 228 A CB 0.919 19.917 19.000 -0.003 0.000 1.175 228 A HN 0.039 nan 8.150 nan 0.000 0.512 229 D N 1.071 121.475 120.400 0.008 0.000 2.117 229 D HA -0.073 4.578 4.640 0.017 0.000 0.197 229 D C 0.135 176.446 176.300 0.019 0.000 0.987 229 D CA 1.534 55.542 54.000 0.014 0.000 0.829 229 D CB 0.206 41.018 40.800 0.019 0.000 0.961 229 D HN 0.642 nan 8.370 nan 0.000 0.460 230 D N -0.239 120.173 120.400 0.021 0.000 2.442 230 D HA 0.247 4.897 4.640 0.017 0.000 0.254 230 D C -0.290 176.023 176.300 0.022 0.000 1.069 230 D CA -0.245 53.771 54.000 0.026 0.000 1.017 230 D CB 1.350 42.170 40.800 0.034 0.000 1.172 230 D HN -0.238 nan 8.370 nan 0.000 0.561 231 T N 0.664 115.234 114.554 0.027 0.000 2.753 231 T HA 0.368 4.728 4.350 0.017 0.000 0.297 231 T C -0.164 174.550 174.700 0.025 0.000 0.981 231 T CA -0.495 61.618 62.100 0.022 0.000 0.956 231 T CB 0.712 69.594 68.868 0.024 0.000 0.936 231 T HN 0.022 nan 8.240 nan 0.000 0.463 232 V N 5.980 125.903 119.914 0.016 0.000 2.357 232 V HA 0.445 4.575 4.120 0.017 0.000 0.284 232 V C 0.068 176.163 176.094 0.002 0.000 1.018 232 V CA -0.815 61.493 62.300 0.013 0.000 0.841 232 V CB 1.164 32.992 31.823 0.009 0.000 0.991 232 V HN 0.744 nan 8.190 nan 0.000 0.437 233 L N 3.145 124.367 121.223 -0.001 0.000 2.387 233 L HA 0.548 4.898 4.340 0.017 0.000 0.266 233 L C 0.621 177.478 176.870 -0.022 0.000 1.059 233 L CA -0.772 54.058 54.840 -0.016 0.000 0.801 233 L CB 1.445 43.486 42.059 -0.030 0.000 1.223 233 L HN 0.591 nan 8.230 nan 0.000 0.456 234 E N 0.666 120.849 120.200 -0.027 0.000 2.404 234 E HA 0.031 4.391 4.350 0.017 0.000 0.261 234 E C -0.551 176.026 176.600 -0.039 0.000 1.074 234 E CA -0.450 55.932 56.400 -0.029 0.000 0.917 234 E CB 0.480 30.164 29.700 -0.027 0.000 0.965 234 E HN 0.336 nan 8.360 nan 0.000 0.433 235 E N 2.821 122.998 120.200 -0.039 0.000 2.694 235 E HA -0.083 4.277 4.350 0.017 0.000 0.250 235 E C 0.098 176.668 176.600 -0.050 0.000 0.963 235 E CA 0.991 57.361 56.400 -0.049 0.000 0.949 235 E CB -0.023 29.651 29.700 -0.045 0.000 0.911 235 E HN 0.400 nan 8.360 nan 0.000 0.500 236 M N 0.542 120.104 119.600 -0.063 0.000 3.147 236 M HA 0.401 4.891 4.480 0.017 0.000 0.276 236 M C -1.709 174.541 176.300 -0.083 0.000 1.211 236 M CA -1.038 54.221 55.300 -0.068 0.000 0.820 236 M CB 1.804 34.356 32.600 -0.079 0.000 1.621 236 M HN -0.132 nan 8.290 nan 0.000 0.507 237 D N 1.947 122.298 120.400 -0.082 0.000 2.217 237 D HA 0.760 5.410 4.640 0.017 0.000 0.243 237 D C -1.227 174.959 176.300 -0.190 0.000 1.054 237 D CA -0.082 53.873 54.000 -0.074 0.000 0.838 237 D CB 2.109 42.911 40.800 0.004 0.000 1.162 237 D HN 0.527 nan 8.370 nan 0.000 0.472 238 L N 2.956 123.942 121.223 -0.395 0.000 2.346 238 L HA 0.398 4.748 4.340 0.017 0.000 0.274 238 L C -1.835 174.926 176.870 -0.181 0.000 1.007 238 L CA -1.760 52.805 54.840 -0.458 0.000 0.818 238 L CB 2.300 43.789 42.059 -0.951 0.000 1.284 238 L HN 0.162 nan 8.230 nan 0.000 0.424 239 P HA 0.128 nan 4.420 nan 0.000 0.238 239 P C -0.123 177.240 177.300 0.105 0.000 1.714 239 P CA 0.213 63.336 63.100 0.038 0.000 0.908 239 P CB 0.133 31.841 31.700 0.014 0.000 1.893 240 G N 0.147 109.085 108.800 0.230 0.000 2.788 240 G HA2 0.532 4.502 3.960 0.017 0.000 0.293 240 G HA3 0.532 4.502 3.960 0.017 0.000 0.293 240 G C -0.969 174.167 174.900 0.393 0.000 1.392 240 G CA -0.891 44.381 45.100 0.286 0.000 0.810 240 G HN 0.035 nan 8.290 nan 0.000 0.508 241 R N -0.404 120.232 120.500 0.226 0.000 2.596 241 R HA 0.538 4.888 4.340 0.017 0.000 0.267 241 R C -0.619 175.666 176.300 -0.026 0.000 1.026 241 R CA -0.614 55.528 56.100 0.070 0.000 1.087 241 R CB 1.661 31.937 30.300 -0.040 0.000 1.132 241 R HN 0.718 nan 8.270 nan 0.000 0.531 242 W N 0.599 121.697 121.300 -0.338 0.000 2.962 242 W HA 0.539 5.202 4.660 0.005 0.000 0.341 242 W C -1.359 175.006 176.519 -0.257 0.000 1.155 242 W CA -1.108 55.940 57.345 -0.496 0.000 1.165 242 W CB 0.860 29.672 29.460 -1.080 0.000 1.435 242 W HN 0.556 nan 8.180 nan 0.000 0.546 243 K N 1.642 122.054 120.400 0.020 0.000 2.395 243 K HA 0.690 5.020 4.320 0.017 0.000 0.247 243 K C -2.818 173.914 176.600 0.220 0.000 0.973 243 K CA -1.843 54.423 56.287 -0.035 0.000 0.828 243 K CB 2.555 35.031 32.500 -0.040 0.000 1.272 243 K HN 0.058 nan 8.250 nan 0.000 0.439 244 P HA 0.186 nan 4.420 nan 0.000 0.276 244 P C -1.427 175.942 177.300 0.116 0.000 1.252 244 P CA -0.413 62.819 63.100 0.219 0.000 0.802 244 P CB 1.023 32.825 31.700 0.169 0.000 1.035 245 K N 1.524 121.984 120.400 0.099 0.000 2.561 245 K HA 0.434 4.765 4.320 0.017 0.000 0.254 245 K C -1.326 175.316 176.600 0.071 0.000 0.942 245 K CA -0.605 55.725 56.287 0.072 0.000 0.818 245 K CB 1.539 34.082 32.500 0.072 0.000 1.306 245 K HN 0.365 nan 8.250 nan 0.000 0.435 246 I N 6.843 127.453 120.570 0.065 0.000 2.307 246 I HA 0.324 4.504 4.170 0.017 0.000 0.289 246 I C 0.215 176.434 176.117 0.170 0.000 1.021 246 I CA -0.855 60.502 61.300 0.095 0.000 1.224 246 I CB 0.759 38.769 38.000 0.017 0.000 1.376 246 I HN 0.474 nan 8.210 nan 0.000 0.470 247 I N 2.639 123.325 120.570 0.194 0.000 2.607 247 I HA 0.918 5.098 4.170 0.017 0.000 0.305 247 I C 0.136 176.379 176.117 0.210 0.000 0.995 247 I CA -0.617 60.795 61.300 0.186 0.000 1.148 247 I CB 1.937 39.989 38.000 0.088 0.000 1.323 247 I HN 0.494 nan 8.210 nan 0.000 0.461 248 G N 1.926 110.756 108.800 0.050 0.000 2.482 248 G HA2 0.747 4.717 3.960 0.017 0.000 0.317 248 G HA3 0.747 4.717 3.960 0.017 0.000 0.317 248 G C -0.664 174.079 174.900 -0.261 0.000 1.241 248 G CA -0.500 44.370 45.100 -0.384 0.000 0.967 248 G HN 1.096 nan 8.290 nan 0.000 0.482 249 G N -0.208 108.421 108.800 -0.285 0.000 3.003 249 G HA2 0.446 4.416 3.960 0.017 0.000 0.243 249 G HA3 0.446 4.416 3.960 0.017 0.000 0.243 249 G C -0.902 173.897 174.900 -0.168 0.000 1.176 249 G CA -0.716 44.282 45.100 -0.170 0.000 0.812 249 G HN 0.537 nan 8.290 nan 0.000 0.584 250 I N 2.143 122.648 120.570 -0.108 0.000 2.421 250 I HA 0.388 4.568 4.170 0.017 0.000 0.291 250 I C 1.467 177.533 176.117 -0.084 0.000 1.089 250 I CA 1.767 63.014 61.300 -0.088 0.000 1.354 250 I CB -0.154 37.810 38.000 -0.060 0.000 1.413 250 I HN 1.171 nan 8.210 nan 0.000 0.513 251 G N 4.772 113.519 108.800 -0.089 0.000 2.561 251 G HA2 -0.044 3.926 3.960 0.017 0.000 0.203 251 G HA3 -0.044 3.926 3.960 0.017 0.000 0.203 251 G C 0.364 175.216 174.900 -0.080 0.000 1.101 251 G CA 0.133 45.193 45.100 -0.067 0.000 0.711 251 G HN 1.217 nan 8.290 nan 0.000 0.511 252 G N -0.996 107.718 108.800 -0.144 0.000 2.367 252 G HA2 0.543 4.514 3.960 0.017 0.000 0.272 252 G HA3 0.543 4.514 3.960 0.017 0.000 0.272 252 G C -1.338 173.384 174.900 -0.297 0.000 1.271 252 G CA -0.197 44.797 45.100 -0.176 0.000 0.893 252 G HN 0.783 nan 8.290 nan 0.000 0.485 253 F N -0.521 119.430 119.950 0.002 0.000 2.440 253 F HA 0.812 5.348 4.527 0.015 0.000 0.328 253 F C 0.583 176.384 175.800 0.003 0.000 1.070 253 F CA -0.592 57.410 58.000 0.003 0.000 1.011 253 F CB 2.143 41.146 39.000 0.005 0.000 1.226 253 F HN 0.385 nan 8.300 nan 0.000 0.491 254 V N 2.313 122.360 119.914 0.221 0.000 3.087 254 V HA 0.449 4.579 4.120 0.017 0.000 0.306 254 V C -1.418 174.739 176.094 0.105 0.000 1.187 254 V CA -0.878 61.493 62.300 0.117 0.000 0.999 254 V CB 2.306 34.163 31.823 0.057 0.000 1.049 254 V HN 0.619 nan 8.190 nan 0.000 0.431 255 K N 3.450 123.889 120.400 0.066 0.000 2.240 255 K HA 0.632 4.962 4.320 0.017 0.000 0.271 255 K C -0.701 175.912 176.600 0.023 0.000 1.018 255 K CA -0.095 56.223 56.287 0.051 0.000 0.874 255 K CB 1.226 33.754 32.500 0.046 0.000 1.098 255 K HN 0.790 nan 8.250 nan 0.000 0.458 256 V N 1.271 121.200 119.914 0.024 0.000 3.181 256 V HA 0.661 4.791 4.120 0.017 0.000 0.314 256 V C -0.410 175.663 176.094 -0.035 0.000 1.173 256 V CA -1.231 61.060 62.300 -0.015 0.000 1.052 256 V CB 1.724 33.554 31.823 0.011 0.000 1.123 256 V HN 0.636 nan 8.190 nan 0.000 0.454 257 R N 1.127 121.560 120.500 -0.112 0.000 2.310 257 R HA 0.421 4.771 4.340 0.017 0.000 0.324 257 R C -0.683 175.616 176.300 -0.001 0.000 0.955 257 R CA -0.370 55.622 56.100 -0.181 0.000 0.830 257 R CB 1.652 31.471 30.300 -0.803 0.000 1.154 257 R HN 0.862 nan 8.270 nan 0.000 0.458 258 Q N 3.818 123.676 119.800 0.098 0.000 2.389 258 Q HA 0.122 4.472 4.340 0.017 0.000 0.244 258 Q C -1.231 174.828 176.000 0.098 0.000 1.056 258 Q CA -0.137 55.732 55.803 0.110 0.000 0.908 258 Q CB 0.379 29.176 28.738 0.098 0.000 1.273 258 Q HN 0.477 nan 8.270 nan 0.000 0.471 259 Y N 2.356 122.736 120.300 0.134 0.000 2.334 259 Y HA 0.266 4.824 4.550 0.014 0.000 0.328 259 Y C -0.290 175.660 175.900 0.084 0.000 1.130 259 Y CA -0.322 57.857 58.100 0.132 0.000 1.163 259 Y CB 1.481 40.001 38.460 0.100 0.000 1.207 259 Y HN 0.613 nan 8.280 nan 0.000 0.471 260 D N 0.577 121.112 120.400 0.224 0.000 2.350 260 D HA 0.326 4.977 4.640 0.017 0.000 0.238 260 D C -0.908 175.462 176.300 0.118 0.000 0.989 260 D CA -0.663 53.419 54.000 0.137 0.000 0.921 260 D CB 1.246 42.100 40.800 0.090 0.000 1.297 260 D HN 0.472 nan 8.370 nan 0.000 0.490 261 Q N 0.136 119.985 119.800 0.082 0.000 2.475 261 Q HA -0.165 4.185 4.340 0.017 0.000 0.280 261 Q C -0.705 175.328 176.000 0.055 0.000 1.234 261 Q CA 0.257 56.096 55.803 0.061 0.000 0.873 261 Q CB -0.703 28.067 28.738 0.053 0.000 1.256 261 Q HN 0.408 nan 8.270 nan 0.000 0.475 262 I N 1.780 122.383 120.570 0.054 0.000 2.371 262 I HA 0.156 4.336 4.170 0.017 0.000 0.290 262 I C -1.599 174.528 176.117 0.016 0.000 1.028 262 I CA -2.304 59.011 61.300 0.027 0.000 1.345 262 I CB 0.306 38.308 38.000 0.003 0.000 1.407 262 I HN -0.050 nan 8.210 nan 0.000 0.501 263 P HA 0.270 nan 4.420 nan 0.000 0.252 263 P C -0.236 177.066 177.300 0.005 0.000 1.727 263 P CA -0.190 62.916 63.100 0.010 0.000 1.134 263 P CB 0.041 31.747 31.700 0.011 0.000 1.876 264 I N 0.941 121.515 120.570 0.008 0.000 3.156 264 I HA 0.299 4.479 4.170 0.017 0.000 0.306 264 I C 0.990 177.115 176.117 0.013 0.000 1.048 264 I CA -0.243 61.060 61.300 0.005 0.000 1.207 264 I CB 0.521 38.526 38.000 0.008 0.000 1.456 264 I HN 0.214 nan 8.210 nan 0.000 0.616 265 E N 2.968 123.174 120.200 0.009 0.000 2.432 265 E HA 0.425 4.785 4.350 0.017 0.000 0.272 265 E C -1.565 175.037 176.600 0.004 0.000 0.937 265 E CA -0.327 56.080 56.400 0.012 0.000 0.812 265 E CB 0.966 30.667 29.700 0.002 0.000 1.377 265 E HN 0.461 nan 8.360 nan 0.000 0.399 266 I N 3.406 123.987 120.570 0.019 0.000 2.307 266 I HA 0.197 4.377 4.170 0.017 0.000 0.289 266 I C 0.223 176.311 176.117 -0.049 0.000 1.021 266 I CA -0.801 60.502 61.300 0.005 0.000 1.224 266 I CB 1.083 39.105 38.000 0.036 0.000 1.376 266 I HN 0.654 nan 8.210 nan 0.000 0.470 267 C N 6.155 125.407 119.300 -0.080 0.000 3.200 267 C HA -0.159 4.311 4.460 0.017 0.000 0.263 267 C C 1.659 176.469 174.990 -0.300 0.000 1.345 267 C CA 0.848 59.776 59.018 -0.150 0.000 2.274 267 C CB -2.576 25.088 27.740 -0.128 0.000 1.459 267 C HN 1.299 nan 8.230 nan 0.000 0.501 268 G N -0.492 108.183 108.800 -0.208 0.000 2.299 268 G HA2 -0.231 3.739 3.960 0.017 0.000 0.237 268 G HA3 -0.231 3.739 3.960 0.017 0.000 0.237 268 G C -0.120 174.693 174.900 -0.145 0.000 1.027 268 G CA 0.420 45.393 45.100 -0.210 0.000 0.619 268 G HN 0.859 nan 8.290 nan 0.000 0.513 269 H N 1.892 120.964 119.070 0.003 0.000 2.723 269 H HA 0.434 5.000 4.556 0.017 0.000 0.294 269 H C 0.346 175.676 175.328 0.003 0.000 1.079 269 H CA -0.074 55.976 56.048 0.003 0.000 1.411 269 H CB 0.668 30.433 29.762 0.004 0.000 1.439 269 H HN 0.379 nan 8.280 nan 0.000 0.474 270 K N 3.403 123.873 120.400 0.117 0.000 2.284 270 K HA 0.307 4.637 4.320 0.017 0.000 0.287 270 K C 0.218 176.852 176.600 0.057 0.000 1.081 270 K CA -0.479 55.847 56.287 0.064 0.000 0.910 270 K CB 0.915 33.440 32.500 0.043 0.000 1.088 270 K HN 0.340 nan 8.250 nan 0.000 0.478 271 V N 0.687 120.630 119.914 0.048 0.000 2.881 271 V HA 0.652 4.782 4.120 0.017 0.000 0.316 271 V C -0.227 175.884 176.094 0.028 0.000 1.070 271 V CA -1.075 61.248 62.300 0.037 0.000 0.976 271 V CB 1.495 33.341 31.823 0.039 0.000 1.038 271 V HN 0.587 nan 8.190 nan 0.000 0.446 272 I N 1.908 122.493 120.570 0.025 0.000 2.499 272 I HA 0.863 5.043 4.170 0.017 0.000 0.288 272 I C 0.387 176.521 176.117 0.028 0.000 1.048 272 I CA -0.154 61.161 61.300 0.025 0.000 1.062 272 I CB 1.750 39.765 38.000 0.024 0.000 1.238 272 I HN 1.110 nan 8.210 nan 0.000 0.426 273 G N 3.042 111.862 108.800 0.033 0.000 2.489 273 G HA2 0.340 4.311 3.960 0.017 0.000 0.305 273 G HA3 0.340 4.311 3.960 0.017 0.000 0.305 273 G C -1.356 173.575 174.900 0.052 0.000 1.311 273 G CA -0.440 44.683 45.100 0.038 0.000 0.813 273 G HN 0.303 nan 8.290 nan 0.000 0.480 274 T N 0.650 115.237 114.554 0.055 0.000 2.737 274 T HA 0.495 4.855 4.350 0.017 0.000 0.296 274 T C -0.236 174.508 174.700 0.074 0.000 0.922 274 T CA 0.092 62.236 62.100 0.073 0.000 1.079 274 T CB 0.906 69.812 68.868 0.064 0.000 0.892 274 T HN 0.469 nan 8.240 nan 0.000 0.514 275 V N 5.862 125.837 119.914 0.101 0.000 2.487 275 V HA 0.456 4.586 4.120 0.017 0.000 0.298 275 V C -0.008 176.169 176.094 0.138 0.000 1.028 275 V CA -0.903 61.451 62.300 0.090 0.000 0.860 275 V CB 1.667 33.523 31.823 0.054 0.000 0.991 275 V HN 0.727 nan 8.190 nan 0.000 0.427 276 L N 4.603 125.886 121.223 0.100 0.000 2.399 276 L HA 0.746 5.096 4.340 0.017 0.000 0.265 276 L C -0.592 176.329 176.870 0.086 0.000 1.089 276 L CA -0.821 54.083 54.840 0.105 0.000 0.802 276 L CB 1.740 43.838 42.059 0.065 0.000 1.180 276 L HN 0.312 nan 8.230 nan 0.000 0.454 277 V N 0.418 120.378 119.914 0.078 0.000 2.709 277 V HA 0.915 5.046 4.120 0.017 0.000 0.308 277 V C 0.140 176.217 176.094 -0.027 0.000 1.062 277 V CA -0.234 62.081 62.300 0.025 0.000 0.901 277 V CB 1.686 33.545 31.823 0.060 0.000 1.003 277 V HN 1.003 nan 8.190 nan 0.000 0.425 278 G N 4.414 113.194 108.800 -0.033 0.000 2.489 278 G HA2 0.557 4.527 3.960 0.017 0.000 0.305 278 G HA3 0.557 4.527 3.960 0.017 0.000 0.305 278 G C -3.339 171.542 174.900 -0.032 0.000 1.311 278 G CA -0.686 44.389 45.100 -0.041 0.000 0.813 278 G HN 0.460 nan 8.290 nan 0.000 0.480 279 P HA 0.361 nan 4.420 nan 0.000 0.279 279 P C -0.683 176.608 177.300 -0.015 0.000 1.318 279 P CA 0.439 63.527 63.100 -0.020 0.000 0.819 279 P CB 1.062 32.752 31.700 -0.015 0.000 0.927 280 T N 3.910 118.455 114.554 -0.016 0.000 3.012 280 T HA 0.408 4.768 4.350 0.017 0.000 0.330 280 T C -2.032 172.660 174.700 -0.014 0.000 1.321 280 T CA -1.385 60.707 62.100 -0.014 0.000 1.067 280 T CB 1.616 70.477 68.868 -0.013 0.000 1.235 280 T HN 0.077 nan 8.240 nan 0.000 0.479 281 P HA 0.166 nan 4.420 nan 0.000 0.222 281 P C 0.220 177.513 177.300 -0.011 0.000 1.153 281 P CA 0.449 63.542 63.100 -0.012 0.000 0.798 281 P CB 0.077 31.771 31.700 -0.010 0.000 0.796 282 T N 0.256 114.803 114.554 -0.012 0.000 2.887 282 T HA 0.329 4.689 4.350 0.017 0.000 0.288 282 T C -0.113 174.581 174.700 -0.011 0.000 1.021 282 T CA -0.811 61.283 62.100 -0.011 0.000 1.000 282 T CB 1.261 70.123 68.868 -0.010 0.000 1.034 282 T HN -0.156 nan 8.240 nan 0.000 0.467 283 N N 1.604 120.298 118.700 -0.011 0.000 2.513 283 N HA 0.364 5.114 4.740 0.017 0.000 0.268 283 N C -0.716 174.790 175.510 -0.007 0.000 1.180 283 N CA -0.083 52.960 53.050 -0.011 0.000 0.948 283 N CB 0.685 39.165 38.487 -0.012 0.000 1.083 283 N HN 0.552 nan 8.380 nan 0.000 0.455 284 I N 2.639 123.206 120.570 -0.005 0.000 2.436 284 I HA 0.352 4.532 4.170 0.017 0.000 0.289 284 I C -0.014 176.104 176.117 0.002 0.000 1.010 284 I CA -0.562 60.737 61.300 -0.002 0.000 1.098 284 I CB 1.653 39.651 38.000 -0.003 0.000 1.266 284 I HN 0.231 nan 8.210 nan 0.000 0.434 285 I N 5.801 126.373 120.570 0.003 0.000 2.307 285 I HA 0.333 4.513 4.170 0.017 0.000 0.287 285 I C 0.873 176.996 176.117 0.009 0.000 1.054 285 I CA -0.158 61.147 61.300 0.008 0.000 1.218 285 I CB 1.035 39.041 38.000 0.010 0.000 1.398 285 I HN 0.641 nan 8.210 nan 0.000 0.475 286 G N 4.739 113.546 108.800 0.012 0.000 2.543 286 G HA2 0.270 4.240 3.960 0.017 0.000 0.290 286 G HA3 0.270 4.240 3.960 0.017 0.000 0.290 286 G C 0.764 175.673 174.900 0.014 0.000 1.310 286 G CA -0.507 44.600 45.100 0.012 0.000 1.025 286 G HN 0.602 nan 8.290 nan 0.000 0.502 287 R N 0.124 120.632 120.500 0.013 0.000 2.152 287 R HA -0.123 4.227 4.340 0.017 0.000 0.232 287 R C 2.379 178.689 176.300 0.016 0.000 1.117 287 R CA 1.341 57.450 56.100 0.014 0.000 0.981 287 R CB -0.137 30.170 30.300 0.013 0.000 0.870 287 R HN 0.723 nan 8.270 nan 0.000 0.451 288 N N 1.076 119.787 118.700 0.018 0.000 2.223 288 N HA -0.189 4.562 4.740 0.017 0.000 0.185 288 N C 1.600 177.122 175.510 0.020 0.000 1.016 288 N CA 1.345 54.407 53.050 0.020 0.000 0.863 288 N CB -0.206 38.296 38.487 0.025 0.000 0.983 288 N HN 0.284 nan 8.380 nan 0.000 0.429 289 L N 0.041 121.277 121.223 0.021 0.000 2.354 289 L HA 0.194 4.544 4.340 0.017 0.000 0.212 289 L C 2.457 179.340 176.870 0.022 0.000 1.091 289 L CA 0.031 54.885 54.840 0.022 0.000 0.828 289 L CB -0.101 41.973 42.059 0.025 0.000 0.973 289 L HN 0.026 nan 8.230 nan 0.000 0.461 290 L N -0.042 121.193 121.223 0.020 0.000 2.083 290 L HA -0.185 4.165 4.340 0.017 0.000 0.209 290 L C 2.757 179.635 176.870 0.013 0.000 1.083 290 L CA 1.904 56.756 54.840 0.020 0.000 0.752 290 L CB -0.807 41.263 42.059 0.018 0.000 0.899 290 L HN 0.436 nan 8.230 nan 0.000 0.433 291 T N -3.770 110.790 114.554 0.009 0.000 2.915 291 T HA -0.261 4.099 4.350 0.017 0.000 0.269 291 T C 1.743 176.440 174.700 -0.005 0.000 1.071 291 T CA 1.015 63.116 62.100 0.002 0.000 1.132 291 T CB -0.188 68.683 68.868 0.004 0.000 0.878 291 T HN 0.319 nan 8.240 nan 0.000 0.479 292 Q N 0.829 120.628 119.800 -0.000 0.000 2.297 292 Q HA 0.121 4.471 4.340 0.017 0.000 0.204 292 Q C 1.988 177.972 176.000 -0.026 0.000 0.962 292 Q CA 0.929 56.728 55.803 -0.007 0.000 0.879 292 Q CB -0.211 28.531 28.738 0.006 0.000 0.947 292 Q HN 0.903 nan 8.270 nan 0.000 0.462 293 I N -5.556 115.005 120.570 -0.016 0.000 4.018 293 I HA 0.452 4.633 4.170 0.017 0.000 0.337 293 I C 0.861 176.938 176.117 -0.068 0.000 1.327 293 I CA 0.397 61.672 61.300 -0.042 0.000 1.100 293 I CB 0.519 38.570 38.000 0.085 0.000 1.025 293 I HN 0.107 nan 8.210 nan 0.000 0.396 294 G N 1.782 110.558 108.800 -0.041 0.000 2.149 294 G HA2 -0.287 3.684 3.960 0.017 0.000 0.235 294 G HA3 -0.287 3.684 3.960 0.017 0.000 0.235 294 G C 0.208 175.105 174.900 -0.005 0.000 1.018 294 G CA 0.055 45.135 45.100 -0.033 0.000 0.728 294 G HN 0.568 nan 8.290 nan 0.000 0.508 295 C N 1.917 121.223 119.300 0.010 0.000 2.637 295 C HA 0.741 5.211 4.460 0.017 0.000 0.418 295 C C 1.202 176.201 174.990 0.015 0.000 1.319 295 C CA 0.949 59.979 59.018 0.020 0.000 1.949 295 C CB -0.475 27.281 27.740 0.026 0.000 2.639 295 C HN 1.155 nan 8.230 nan 0.000 0.594 296 T N 4.512 119.077 114.554 0.019 0.000 2.903 296 T HA 0.590 4.950 4.350 0.017 0.000 0.299 296 T C -0.980 173.739 174.700 0.032 0.000 1.093 296 T CA -0.793 61.318 62.100 0.019 0.000 1.002 296 T CB 0.992 69.864 68.868 0.007 0.000 1.127 296 T HN 0.570 nan 8.240 nan 0.000 0.488 297 L N 2.551 123.802 121.223 0.047 0.000 2.272 297 L HA 0.516 4.866 4.340 0.017 0.000 0.289 297 L C 0.060 176.992 176.870 0.103 0.000 1.032 297 L CA -0.778 54.115 54.840 0.089 0.000 0.810 297 L CB 0.932 43.066 42.059 0.124 0.000 1.205 297 L HN 0.648 nan 8.230 nan 0.000 0.422 298 N N 4.381 123.151 118.700 0.117 0.000 2.314 298 N HA 0.659 5.409 4.740 0.017 0.000 0.294 298 N C -1.074 174.556 175.510 0.199 0.000 1.029 298 N CA -0.259 52.835 53.050 0.074 0.000 0.845 298 N CB 2.667 41.171 38.487 0.028 0.000 1.321 298 N HN 0.407 nan 8.380 nan 0.000 0.481 299 F N 0.000 119.944 119.950 -0.010 0.000 2.286 299 F HA 0.000 4.537 4.527 0.017 0.000 0.279 299 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 299 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574