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 2i4w_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 0.000 177.319 177.300 0.032 0.000 1.155 201 P CA 0.000 63.126 63.100 0.044 0.000 0.800 201 P CB 0.000 31.734 31.700 0.057 0.000 0.726 202 Q N 0.833 120.654 119.800 0.034 0.000 2.353 202 Q HA 0.741 5.078 4.340 -0.004 0.000 0.268 202 Q C -1.419 174.603 176.000 0.037 0.000 1.045 202 Q CA -0.699 55.123 55.803 0.032 0.000 0.811 202 Q CB 1.461 30.221 28.738 0.037 0.000 1.305 202 Q HN 0.426 nan 8.270 nan 0.000 0.447 203 I N 3.657 124.245 120.570 0.030 0.000 2.410 203 I HA 0.257 4.425 4.170 -0.004 0.000 0.286 203 I C 0.406 176.540 176.117 0.028 0.000 1.009 203 I CA -0.715 60.604 61.300 0.033 0.000 1.111 203 I CB 1.828 39.839 38.000 0.018 0.000 1.262 203 I HN 0.714 nan 8.210 nan 0.000 0.443 204 T N 3.497 118.087 114.554 0.061 0.000 2.788 204 T HA 0.418 4.766 4.350 -0.004 0.000 0.287 204 T C 0.534 175.214 174.700 -0.035 0.000 1.007 204 T CA -0.464 61.665 62.100 0.048 0.000 1.005 204 T CB 1.193 70.201 68.868 0.232 0.000 1.012 204 T HN 0.489 nan 8.240 nan 0.000 0.530 205 L N -0.384 120.702 121.223 -0.229 0.000 2.910 205 L HA 0.326 4.664 4.340 -0.004 0.000 0.252 205 L C 1.136 177.834 176.870 -0.287 0.000 1.195 205 L CA -0.562 54.131 54.840 -0.245 0.000 1.003 205 L CB -0.238 41.660 42.059 -0.269 0.000 1.328 205 L HN 0.755 nan 8.230 nan 0.000 0.540 206 W N 0.254 121.553 121.300 -0.001 0.000 2.374 206 W HA -0.061 4.597 4.660 -0.003 0.000 0.288 206 W C 1.371 177.888 176.519 -0.003 0.000 1.218 206 W CA 0.348 57.692 57.345 -0.002 0.000 1.245 206 W CB 0.123 29.583 29.460 0.000 0.000 1.126 206 W HN 0.159 nan 8.180 nan 0.000 0.545 207 Q N -0.118 119.785 119.800 0.171 0.000 2.378 207 Q HA 0.373 4.710 4.340 -0.004 0.000 0.276 207 Q C -0.265 175.759 176.000 0.040 0.000 1.083 207 Q CA -1.138 54.724 55.803 0.098 0.000 0.856 207 Q CB 0.938 29.733 28.738 0.095 0.000 1.383 207 Q HN 0.006 nan 8.270 nan 0.000 0.458 208 R N 2.099 122.614 120.500 0.026 0.000 2.489 208 R HA 0.117 4.455 4.340 -0.004 0.000 0.287 208 R C -1.772 174.532 176.300 0.007 0.000 1.053 208 R CA -1.005 55.098 56.100 0.006 0.000 1.036 208 R CB -0.019 30.283 30.300 0.004 0.000 0.966 208 R HN 0.250 nan 8.270 nan 0.000 0.432 209 P HA 0.019 nan 4.420 nan 0.000 0.235 209 P C -0.758 176.543 177.300 0.002 0.000 1.765 209 P CA 0.243 63.343 63.100 -0.000 0.000 1.034 209 P CB 0.058 31.751 31.700 -0.013 0.000 1.984 210 L N 2.579 123.806 121.223 0.008 0.000 2.290 210 L HA 0.372 4.710 4.340 -0.004 0.000 0.284 210 L C 0.948 177.825 176.870 0.011 0.000 1.078 210 L CA -0.637 54.207 54.840 0.007 0.000 0.815 210 L CB 1.316 43.379 42.059 0.008 0.000 1.162 210 L HN 0.101 nan 8.230 nan 0.000 0.435 211 V N -0.469 119.451 119.914 0.010 0.000 3.141 211 V HA 0.628 4.745 4.120 -0.004 0.000 0.312 211 V C -0.103 175.999 176.094 0.013 0.000 1.157 211 V CA -0.664 61.645 62.300 0.015 0.000 1.041 211 V CB 1.972 33.806 31.823 0.019 0.000 1.071 211 V HN 0.602 nan 8.190 nan 0.000 0.441 212 T N 3.789 118.353 114.554 0.016 0.000 2.806 212 T HA 0.693 5.041 4.350 -0.004 0.000 0.290 212 T C -0.040 174.669 174.700 0.015 0.000 0.966 212 T CA 0.028 62.135 62.100 0.012 0.000 1.060 212 T CB 0.525 69.399 68.868 0.011 0.000 0.927 212 T HN 0.912 nan 8.240 nan 0.000 0.485 213 I N -0.081 120.495 120.570 0.009 0.000 2.797 213 I HA 0.769 4.937 4.170 -0.004 0.000 0.307 213 I C -0.599 175.520 176.117 0.003 0.000 1.033 213 I CA -1.226 60.080 61.300 0.010 0.000 1.071 213 I CB 2.120 40.124 38.000 0.006 0.000 1.255 213 I HN 0.355 nan 8.210 nan 0.000 0.445 214 K N 4.011 124.413 120.400 0.003 0.000 2.463 214 K HA 0.678 4.996 4.320 -0.004 0.000 0.255 214 K C -1.974 174.622 176.600 -0.008 0.000 0.942 214 K CA -0.658 55.627 56.287 -0.003 0.000 0.814 214 K CB 2.153 34.653 32.500 -0.001 0.000 1.122 214 K HN 0.733 nan 8.250 nan 0.000 0.425 215 I N 2.562 123.122 120.570 -0.017 0.000 2.644 215 I HA 0.401 4.569 4.170 -0.004 0.000 0.291 215 I C 0.200 176.295 176.117 -0.035 0.000 1.180 215 I CA 0.429 61.713 61.300 -0.027 0.000 1.040 215 I CB 1.953 39.933 38.000 -0.034 0.000 1.255 215 I HN 0.806 nan 8.210 nan 0.000 0.422 216 G N 4.856 113.633 108.800 -0.038 0.000 2.249 216 G HA2 0.053 4.011 3.960 -0.004 0.000 0.273 216 G HA3 0.053 4.011 3.960 -0.004 0.000 0.273 216 G C 1.230 176.113 174.900 -0.028 0.000 1.036 216 G CA 0.749 45.825 45.100 -0.041 0.000 0.824 216 G HN 2.342 nan 8.290 nan 0.000 0.504 217 G N -2.123 106.664 108.800 -0.021 0.000 2.184 217 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.264 217 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.264 217 G C 0.221 175.112 174.900 -0.015 0.000 0.975 217 G CA 1.331 46.422 45.100 -0.015 0.000 0.642 217 G HN 1.457 nan 8.290 nan 0.000 0.536 218 Q N -0.453 119.336 119.800 -0.018 0.000 2.306 218 Q HA 0.767 5.104 4.340 -0.004 0.000 0.265 218 Q C 0.074 176.066 176.000 -0.014 0.000 1.022 218 Q CA -0.922 54.871 55.803 -0.016 0.000 0.853 218 Q CB 2.030 30.755 28.738 -0.020 0.000 1.327 218 Q HN 0.293 nan 8.270 nan 0.000 0.449 219 L N 1.840 123.056 121.223 -0.010 0.000 2.312 219 L HA 0.518 4.856 4.340 -0.004 0.000 0.281 219 L C -0.169 176.696 176.870 -0.009 0.000 1.070 219 L CA -0.297 54.538 54.840 -0.007 0.000 0.805 219 L CB 0.684 42.740 42.059 -0.004 0.000 1.174 219 L HN 0.514 nan 8.230 nan 0.000 0.434 220 K N 1.897 122.292 120.400 -0.007 0.000 2.509 220 K HA 0.451 4.769 4.320 -0.004 0.000 0.266 220 K C -1.266 175.332 176.600 -0.004 0.000 0.987 220 K CA -1.003 55.279 56.287 -0.008 0.000 0.868 220 K CB 2.421 34.913 32.500 -0.013 0.000 1.421 220 K HN 0.345 nan 8.250 nan 0.000 0.444 221 E N 0.927 121.125 120.200 -0.004 0.000 2.175 221 E HA 0.563 4.911 4.350 -0.004 0.000 0.278 221 E C -1.124 175.474 176.600 -0.003 0.000 0.969 221 E CA -0.449 55.950 56.400 -0.001 0.000 0.796 221 E CB 1.950 31.650 29.700 -0.001 0.000 1.104 221 E HN 0.659 nan 8.360 nan 0.000 0.395 222 A N 2.702 125.521 122.820 -0.001 0.000 2.515 222 A HA 0.578 4.896 4.320 -0.004 0.000 0.296 222 A C -1.466 176.116 177.584 -0.003 0.000 1.094 222 A CA -0.720 51.316 52.037 -0.003 0.000 0.718 222 A CB 1.268 20.267 19.000 -0.003 0.000 1.307 222 A HN 0.426 nan 8.150 nan 0.000 0.408 223 L N 1.534 122.753 121.223 -0.006 0.000 2.272 223 L HA 0.520 4.858 4.340 -0.004 0.000 0.289 223 L C -0.681 176.182 176.870 -0.011 0.000 1.032 223 L CA -0.282 54.553 54.840 -0.009 0.000 0.810 223 L CB 0.683 42.734 42.059 -0.012 0.000 1.205 223 L HN 0.590 nan 8.230 nan 0.000 0.422 224 L N 5.119 126.335 121.223 -0.012 0.000 2.530 224 L HA 0.192 4.530 4.340 -0.004 0.000 0.273 224 L C -0.297 176.560 176.870 -0.021 0.000 1.141 224 L CA 0.175 55.005 54.840 -0.016 0.000 0.905 224 L CB -0.015 42.034 42.059 -0.017 0.000 1.202 224 L HN 0.591 nan 8.230 nan 0.000 0.473 225 D N 2.032 122.420 120.400 -0.021 0.000 2.464 225 D HA 0.107 4.745 4.640 -0.004 0.000 0.243 225 D C 1.201 177.486 176.300 -0.025 0.000 1.104 225 D CA -0.359 53.627 54.000 -0.025 0.000 0.883 225 D CB 1.433 42.220 40.800 -0.022 0.000 1.050 225 D HN 0.574 nan 8.370 nan 0.000 0.524 226 T N -0.340 114.196 114.554 -0.030 0.000 3.035 226 T HA 0.012 4.359 4.350 -0.004 0.000 0.268 226 T C 1.692 176.375 174.700 -0.028 0.000 1.109 226 T CA 0.673 62.756 62.100 -0.028 0.000 1.119 226 T CB 0.090 68.939 68.868 -0.032 0.000 0.900 226 T HN 0.289 nan 8.240 nan 0.000 0.503 227 G N 0.622 109.403 108.800 -0.032 0.000 2.985 227 G HA2 0.499 4.457 3.960 -0.004 0.000 0.209 227 G HA3 0.499 4.457 3.960 -0.004 0.000 0.209 227 G C 0.419 175.301 174.900 -0.029 0.000 1.165 227 G CA 0.037 45.117 45.100 -0.033 0.000 0.776 227 G HN 0.818 nan 8.290 nan 0.000 0.541 228 A N 0.376 123.181 122.820 -0.024 0.000 2.288 228 A HA 0.550 4.868 4.320 -0.004 0.000 0.320 228 A C 0.604 178.182 177.584 -0.011 0.000 1.217 228 A CA -0.505 51.520 52.037 -0.019 0.000 0.840 228 A CB 0.989 19.979 19.000 -0.017 0.000 1.179 228 A HN 0.029 nan 8.150 nan 0.000 0.504 229 D N 0.897 121.293 120.400 -0.007 0.000 2.117 229 D HA -0.043 4.594 4.640 -0.004 0.000 0.198 229 D C -0.002 176.302 176.300 0.006 0.000 0.982 229 D CA 1.540 55.541 54.000 0.001 0.000 0.828 229 D CB 0.212 41.016 40.800 0.007 0.000 0.967 229 D HN 0.628 nan 8.370 nan 0.000 0.464 230 D N -0.469 119.936 120.400 0.008 0.000 2.414 230 D HA 0.256 4.894 4.640 -0.004 0.000 0.241 230 D C -0.317 175.989 176.300 0.011 0.000 1.008 230 D CA -0.336 53.673 54.000 0.014 0.000 1.001 230 D CB 1.364 42.178 40.800 0.024 0.000 1.277 230 D HN -0.267 nan 8.370 nan 0.000 0.538 231 T N 0.586 115.150 114.554 0.017 0.000 2.744 231 T HA 0.426 4.774 4.350 -0.004 0.000 0.291 231 T C -0.124 174.587 174.700 0.018 0.000 0.957 231 T CA -0.470 61.638 62.100 0.013 0.000 1.002 231 T CB 0.686 69.564 68.868 0.016 0.000 0.919 231 T HN 0.042 nan 8.240 nan 0.000 0.468 232 V N 5.689 125.608 119.914 0.009 0.000 2.444 232 V HA 0.525 4.643 4.120 -0.004 0.000 0.294 232 V C -0.247 175.846 176.094 -0.000 0.000 1.022 232 V CA -0.892 61.413 62.300 0.009 0.000 0.850 232 V CB 1.436 33.261 31.823 0.003 0.000 0.992 232 V HN 0.727 nan 8.190 nan 0.000 0.426 233 L N 2.794 124.016 121.223 -0.002 0.000 2.322 233 L HA 0.616 4.954 4.340 -0.004 0.000 0.269 233 L C 0.413 177.271 176.870 -0.020 0.000 1.012 233 L CA -0.857 53.975 54.840 -0.013 0.000 0.815 233 L CB 2.054 44.101 42.059 -0.020 0.000 1.295 233 L HN 0.595 nan 8.230 nan 0.000 0.438 234 E N 0.351 120.537 120.200 -0.024 0.000 2.425 234 E HA -0.006 4.342 4.350 -0.004 0.000 0.258 234 E C -0.470 176.107 176.600 -0.037 0.000 1.151 234 E CA -0.358 56.026 56.400 -0.027 0.000 0.958 234 E CB 0.427 30.112 29.700 -0.024 0.000 0.968 234 E HN 0.331 nan 8.360 nan 0.000 0.451 235 E N 1.868 122.044 120.200 -0.039 0.000 2.652 235 E HA -0.032 4.316 4.350 -0.004 0.000 0.255 235 E C -0.647 175.920 176.600 -0.054 0.000 0.952 235 E CA 0.871 57.241 56.400 -0.050 0.000 0.947 235 E CB 0.007 29.680 29.700 -0.044 0.000 0.912 235 E HN 0.456 nan 8.360 nan 0.000 0.489 236 M N 0.852 120.409 119.600 -0.072 0.000 3.012 236 M HA 0.449 4.926 4.480 -0.004 0.000 0.272 236 M C -1.214 175.018 176.300 -0.112 0.000 1.187 236 M CA -0.874 54.377 55.300 -0.081 0.000 0.813 236 M CB 1.442 33.991 32.600 -0.086 0.000 1.626 236 M HN 0.104 nan 8.290 nan 0.000 0.507 237 S N 1.508 117.142 115.700 -0.111 0.000 2.480 237 S HA 0.824 5.292 4.470 -0.004 0.000 0.286 237 S C -0.783 173.690 174.600 -0.213 0.000 1.180 237 S CA -0.728 57.396 58.200 -0.127 0.000 1.075 237 S CB 0.847 64.007 63.200 -0.066 0.000 0.996 237 S HN 0.498 nan 8.310 nan 0.000 0.487 238 L N 3.830 124.843 121.223 -0.350 0.000 2.388 238 L HA 0.579 4.917 4.340 -0.004 0.000 0.264 238 L C -2.084 174.638 176.870 -0.247 0.000 0.998 238 L CA -2.161 52.397 54.840 -0.470 0.000 0.817 238 L CB 2.214 43.645 42.059 -1.048 0.000 1.338 238 L HN 0.440 nan 8.230 nan 0.000 0.414 239 P HA 0.327 nan 4.420 nan 0.000 0.274 239 P C 0.088 177.495 177.300 0.178 0.000 1.246 239 P CA 0.300 63.426 63.100 0.044 0.000 0.795 239 P CB 1.061 32.776 31.700 0.025 0.000 1.006 240 G N 1.081 109.988 108.800 0.179 0.000 2.693 240 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.226 240 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.226 240 G C -0.635 174.425 174.900 0.267 0.000 1.354 240 G CA -0.579 44.640 45.100 0.198 0.000 0.873 240 G HN 0.774 nan 8.290 nan 0.000 0.562 241 R N -0.142 120.457 120.500 0.166 0.000 2.500 241 R HA 0.578 4.915 4.340 -0.004 0.000 0.277 241 R C 0.328 176.649 176.300 0.035 0.000 1.026 241 R CA -0.106 56.034 56.100 0.068 0.000 1.058 241 R CB 0.994 31.262 30.300 -0.053 0.000 1.078 241 R HN 0.719 nan 8.270 nan 0.000 0.509 242 W N 0.930 122.079 121.300 -0.253 0.000 2.799 242 W HA 0.590 5.247 4.660 -0.005 0.000 0.349 242 W C -1.202 175.161 176.519 -0.261 0.000 1.100 242 W CA -1.071 55.980 57.345 -0.491 0.000 1.174 242 W CB 0.624 29.505 29.460 -0.964 0.000 1.427 242 W HN 0.300 nan 8.180 nan 0.000 0.547 243 K N 2.256 122.657 120.400 0.001 0.000 2.281 243 K HA 0.490 4.808 4.320 -0.004 0.000 0.242 243 K C -2.406 174.294 176.600 0.166 0.000 0.971 243 K CA -1.723 54.536 56.287 -0.046 0.000 0.834 243 K CB 2.429 34.908 32.500 -0.035 0.000 1.181 243 K HN 0.111 nan 8.250 nan 0.000 0.435 244 P HA 0.212 nan 4.420 nan 0.000 0.284 244 P C -1.521 175.846 177.300 0.111 0.000 1.253 244 P CA -0.409 62.806 63.100 0.192 0.000 0.800 244 P CB 1.175 32.947 31.700 0.119 0.000 0.961 245 K N 2.473 122.941 120.400 0.114 0.000 2.501 245 K HA 0.544 4.862 4.320 -0.004 0.000 0.252 245 K C -1.346 175.304 176.600 0.084 0.000 0.934 245 K CA -0.922 55.413 56.287 0.081 0.000 0.797 245 K CB 1.717 34.261 32.500 0.073 0.000 1.270 245 K HN 0.301 nan 8.250 nan 0.000 0.431 246 M N 6.517 126.168 119.600 0.085 0.000 2.101 246 M HA 0.453 4.931 4.480 -0.004 0.000 0.340 246 M C -1.172 175.239 176.300 0.186 0.000 1.057 246 M CA -0.706 54.666 55.300 0.119 0.000 0.984 246 M CB 0.760 33.397 32.600 0.062 0.000 1.560 246 M HN 0.537 nan 8.290 nan 0.000 0.435 247 I N 1.567 122.259 120.570 0.205 0.000 2.646 247 I HA 0.989 5.157 4.170 -0.004 0.000 0.299 247 I C -0.074 176.117 176.117 0.123 0.000 1.036 247 I CA -0.958 60.443 61.300 0.167 0.000 1.074 247 I CB 2.108 40.149 38.000 0.068 0.000 1.258 247 I HN 0.697 nan 8.210 nan 0.000 0.430 248 G N 2.605 111.353 108.800 -0.086 0.000 2.371 248 G HA2 0.690 4.647 3.960 -0.004 0.000 0.326 248 G HA3 0.690 4.647 3.960 -0.004 0.000 0.326 248 G C -0.432 174.254 174.900 -0.357 0.000 1.127 248 G CA -0.516 44.203 45.100 -0.633 0.000 0.885 248 G HN 1.065 nan 8.290 nan 0.000 0.477 249 G N 0.058 108.644 108.800 -0.355 0.000 3.211 249 G HA2 0.428 4.385 3.960 -0.004 0.000 0.262 249 G HA3 0.428 4.385 3.960 -0.004 0.000 0.262 249 G C 0.786 175.570 174.900 -0.192 0.000 1.352 249 G CA -0.622 44.357 45.100 -0.201 0.000 1.004 249 G HN 0.591 nan 8.290 nan 0.000 0.559 250 I N -0.071 120.425 120.570 -0.122 0.000 2.394 250 I HA 0.021 4.188 4.170 -0.004 0.000 0.251 250 I C 2.207 178.270 176.117 -0.091 0.000 1.136 250 I CA 1.607 62.849 61.300 -0.097 0.000 1.425 250 I CB 0.138 38.098 38.000 -0.067 0.000 1.079 250 I HN 0.502 nan 8.210 nan 0.000 0.425 251 G N -0.164 108.584 108.800 -0.087 0.000 3.088 251 G HA2 0.474 4.431 3.960 -0.004 0.000 0.217 251 G HA3 0.474 4.431 3.960 -0.004 0.000 0.217 251 G C 0.507 175.368 174.900 -0.065 0.000 1.159 251 G CA 0.493 45.556 45.100 -0.061 0.000 0.760 251 G HN 0.645 nan 8.290 nan 0.000 0.550 252 G N -0.872 107.846 108.800 -0.137 0.000 2.315 252 G HA2 0.200 4.158 3.960 -0.004 0.000 0.296 252 G HA3 0.200 4.158 3.960 -0.004 0.000 0.296 252 G C -1.156 173.597 174.900 -0.245 0.000 1.289 252 G CA -1.175 43.841 45.100 -0.141 0.000 0.996 252 G HN 0.133 nan 8.290 nan 0.000 0.487 253 F N 0.753 120.704 119.950 0.001 0.000 2.379 253 F HA 0.773 5.299 4.527 -0.001 0.000 0.332 253 F C 1.150 176.952 175.800 0.003 0.000 1.096 253 F CA -0.252 57.750 58.000 0.003 0.000 1.105 253 F CB 1.588 40.591 39.000 0.005 0.000 1.189 253 F HN 0.613 nan 8.300 nan 0.000 0.515 254 I N -0.714 119.964 120.570 0.180 0.000 2.934 254 I HA 0.603 4.770 4.170 -0.004 0.000 0.306 254 I C -1.110 175.069 176.117 0.103 0.000 1.110 254 I CA -1.216 60.146 61.300 0.104 0.000 1.019 254 I CB 2.097 40.125 38.000 0.046 0.000 1.227 254 I HN 0.200 nan 8.210 nan 0.000 0.434 255 K N 3.594 124.036 120.400 0.070 0.000 2.183 255 K HA 0.647 4.965 4.320 -0.004 0.000 0.274 255 K C -0.715 175.902 176.600 0.029 0.000 1.009 255 K CA -0.407 55.917 56.287 0.062 0.000 0.888 255 K CB 1.975 34.511 32.500 0.061 0.000 1.078 255 K HN 0.670 nan 8.250 nan 0.000 0.459 256 V N 0.250 120.183 119.914 0.031 0.000 3.102 256 V HA 0.620 4.738 4.120 -0.004 0.000 0.312 256 V C -0.424 175.649 176.094 -0.035 0.000 1.135 256 V CA -1.295 60.997 62.300 -0.015 0.000 1.022 256 V CB 2.113 33.942 31.823 0.011 0.000 1.056 256 V HN 0.620 nan 8.190 nan 0.000 0.436 257 R N 1.779 122.184 120.500 -0.158 0.000 2.265 257 R HA 0.481 4.818 4.340 -0.004 0.000 0.319 257 R C -0.632 175.622 176.300 -0.077 0.000 1.006 257 R CA -0.409 55.526 56.100 -0.275 0.000 0.880 257 R CB 1.678 31.456 30.300 -0.871 0.000 1.077 257 R HN 0.894 nan 8.270 nan 0.000 0.454 258 Q N 3.390 123.192 119.800 0.004 0.000 2.340 258 Q HA 0.230 4.568 4.340 -0.004 0.000 0.259 258 Q C -1.503 174.442 176.000 -0.091 0.000 0.964 258 Q CA -0.482 55.331 55.803 0.017 0.000 0.900 258 Q CB 0.781 29.555 28.738 0.059 0.000 1.228 258 Q HN 0.509 nan 8.270 nan 0.000 0.449 259 Y N 2.144 122.509 120.300 0.109 0.000 2.352 259 Y HA 0.363 4.911 4.550 -0.003 0.000 0.339 259 Y C -0.230 175.711 175.900 0.068 0.000 0.992 259 Y CA -0.782 57.379 58.100 0.103 0.000 1.100 259 Y CB 1.637 40.142 38.460 0.075 0.000 1.192 259 Y HN 0.572 nan 8.280 nan 0.000 0.458 260 D N 2.044 122.562 120.400 0.196 0.000 2.272 260 D HA 0.213 4.851 4.640 -0.004 0.000 0.247 260 D C -0.492 175.872 176.300 0.107 0.000 0.990 260 D CA -0.489 53.584 54.000 0.122 0.000 0.931 260 D CB 1.582 42.430 40.800 0.080 0.000 1.195 260 D HN 0.600 nan 8.370 nan 0.000 0.477 261 Q N -0.006 119.840 119.800 0.076 0.000 2.451 261 Q HA -0.167 4.171 4.340 -0.004 0.000 0.305 261 Q C -0.469 175.565 176.000 0.057 0.000 1.345 261 Q CA 0.410 56.248 55.803 0.058 0.000 0.854 261 Q CB -0.803 27.965 28.738 0.050 0.000 1.162 261 Q HN 0.377 nan 8.270 nan 0.000 0.440 262 I N 1.187 121.792 120.570 0.059 0.000 2.365 262 I HA 0.196 4.364 4.170 -0.004 0.000 0.291 262 I C 0.422 176.553 176.117 0.023 0.000 1.004 262 I CA -0.805 60.518 61.300 0.038 0.000 1.311 262 I CB 1.015 39.036 38.000 0.034 0.000 1.401 262 I HN 0.192 nan 8.210 nan 0.000 0.491 263 L N 8.463 129.693 121.223 0.012 0.000 2.367 263 L HA 0.476 4.814 4.340 -0.004 0.000 0.275 263 L C -0.488 176.385 176.870 0.004 0.000 1.129 263 L CA 0.426 55.273 54.840 0.011 0.000 0.839 263 L CB 0.462 42.525 42.059 0.007 0.000 1.133 263 L HN 0.538 nan 8.230 nan 0.000 0.453 264 I N 3.934 124.511 120.570 0.011 0.000 2.680 264 I HA 0.364 4.532 4.170 -0.004 0.000 0.291 264 I C -1.248 174.881 176.117 0.021 0.000 1.244 264 I CA -0.467 60.839 61.300 0.010 0.000 1.042 264 I CB 1.803 39.807 38.000 0.008 0.000 1.277 264 I HN 0.711 nan 8.210 nan 0.000 0.423 265 E N 7.240 127.452 120.200 0.020 0.000 2.175 265 E HA 0.596 4.944 4.350 -0.004 0.000 0.278 265 E C -1.391 175.233 176.600 0.040 0.000 0.969 265 E CA -0.655 55.765 56.400 0.033 0.000 0.796 265 E CB 1.614 31.326 29.700 0.020 0.000 1.104 265 E HN 0.492 nan 8.360 nan 0.000 0.395 266 I N 3.884 124.495 120.570 0.068 0.000 2.439 266 I HA 0.176 4.343 4.170 -0.004 0.000 0.285 266 I C -0.285 175.902 176.117 0.117 0.000 1.021 266 I CA -0.755 60.584 61.300 0.064 0.000 1.091 266 I CB 1.457 39.480 38.000 0.039 0.000 1.242 266 I HN 0.741 nan 8.210 nan 0.000 0.439 267 C N 4.778 124.136 119.300 0.095 0.000 4.356 267 C HA -0.152 4.306 4.460 -0.004 0.000 0.296 267 C C 1.618 176.700 174.990 0.152 0.000 1.424 267 C CA 0.598 59.693 59.018 0.128 0.000 2.000 267 C CB -2.497 25.338 27.740 0.158 0.000 1.262 267 C HN 1.347 nan 8.230 nan 0.000 0.789 268 G N -1.321 107.521 108.800 0.070 0.000 2.199 268 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.254 268 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.254 268 G C -0.116 174.731 174.900 -0.088 0.000 0.982 268 G CA 0.554 45.638 45.100 -0.025 0.000 0.632 268 G HN 0.876 nan 8.290 nan 0.000 0.529 269 H N 1.289 120.361 119.070 0.003 0.000 2.562 269 H HA 0.336 4.890 4.556 -0.003 0.000 0.314 269 H C 0.285 175.615 175.328 0.003 0.000 1.079 269 H CA -0.193 55.857 56.048 0.003 0.000 1.349 269 H CB 0.876 30.640 29.762 0.004 0.000 1.432 269 H HN 0.259 nan 8.280 nan 0.000 0.479 270 K N 1.964 122.418 120.400 0.090 0.000 2.249 270 K HA 0.541 4.859 4.320 -0.004 0.000 0.280 270 K C -0.368 176.269 176.600 0.061 0.000 1.033 270 K CA -0.427 55.894 56.287 0.057 0.000 0.946 270 K CB 1.229 33.747 32.500 0.029 0.000 1.005 270 K HN 0.579 nan 8.250 nan 0.000 0.469 271 A N 3.379 126.226 122.820 0.045 0.000 2.498 271 A HA 0.730 5.048 4.320 -0.004 0.000 0.298 271 A C -1.010 176.591 177.584 0.029 0.000 1.075 271 A CA -0.857 51.202 52.037 0.037 0.000 0.714 271 A CB 1.026 20.046 19.000 0.033 0.000 1.299 271 A HN 0.694 nan 8.150 nan 0.000 0.407 272 I N 1.459 122.046 120.570 0.027 0.000 2.503 272 I HA 0.612 4.780 4.170 -0.004 0.000 0.282 272 I C 0.400 176.536 176.117 0.031 0.000 1.059 272 I CA -0.109 61.208 61.300 0.028 0.000 1.081 272 I CB 1.861 39.876 38.000 0.026 0.000 1.210 272 I HN 0.928 nan 8.210 nan 0.000 0.450 273 G N 3.163 111.984 108.800 0.035 0.000 2.634 273 G HA2 0.410 4.368 3.960 -0.004 0.000 0.309 273 G HA3 0.410 4.368 3.960 -0.004 0.000 0.309 273 G C -1.176 173.756 174.900 0.054 0.000 1.299 273 G CA -0.420 44.704 45.100 0.040 0.000 0.798 273 G HN 0.244 nan 8.290 nan 0.000 0.490 274 T N 0.449 115.036 114.554 0.056 0.000 2.851 274 T HA 0.491 4.839 4.350 -0.004 0.000 0.298 274 T C -0.282 174.464 174.700 0.075 0.000 0.977 274 T CA 0.113 62.258 62.100 0.074 0.000 1.126 274 T CB 1.181 70.088 68.868 0.064 0.000 0.916 274 T HN 0.467 nan 8.240 nan 0.000 0.529 275 V N 5.285 125.264 119.914 0.109 0.000 2.531 275 V HA 0.431 4.548 4.120 -0.004 0.000 0.301 275 V C -0.243 175.940 176.094 0.149 0.000 1.034 275 V CA -0.883 61.476 62.300 0.098 0.000 0.865 275 V CB 1.656 33.518 31.823 0.065 0.000 0.995 275 V HN 0.719 nan 8.190 nan 0.000 0.424 276 L N 5.031 126.314 121.223 0.099 0.000 2.309 276 L HA 0.705 5.043 4.340 -0.004 0.000 0.282 276 L C -0.654 176.259 176.870 0.071 0.000 1.036 276 L CA -0.831 54.066 54.840 0.095 0.000 0.806 276 L CB 1.864 43.957 42.059 0.056 0.000 1.220 276 L HN 0.328 nan 8.230 nan 0.000 0.429 277 V N 1.944 121.900 119.914 0.069 0.000 2.444 277 V HA 0.915 5.033 4.120 -0.004 0.000 0.294 277 V C 0.332 176.402 176.094 -0.039 0.000 1.022 277 V CA -0.231 62.077 62.300 0.014 0.000 0.850 277 V CB 1.291 33.131 31.823 0.029 0.000 0.992 277 V HN 1.009 nan 8.190 nan 0.000 0.426 278 G N 4.911 113.689 108.800 -0.036 0.000 2.489 278 G HA2 0.498 4.456 3.960 -0.004 0.000 0.305 278 G HA3 0.498 4.456 3.960 -0.004 0.000 0.305 278 G C -3.122 171.760 174.900 -0.029 0.000 1.311 278 G CA -0.606 44.469 45.100 -0.042 0.000 0.813 278 G HN 0.401 nan 8.290 nan 0.000 0.480 279 P HA 0.186 nan 4.420 nan 0.000 0.235 279 P C -0.029 177.263 177.300 -0.013 0.000 1.765 279 P CA 0.459 63.549 63.100 -0.016 0.000 1.034 279 P CB -0.040 31.654 31.700 -0.010 0.000 1.984 280 T N 2.246 116.790 114.554 -0.015 0.000 2.907 280 T HA 0.352 4.700 4.350 -0.004 0.000 0.284 280 T C -0.970 173.721 174.700 -0.016 0.000 1.004 280 T CA -2.114 59.977 62.100 -0.016 0.000 1.063 280 T CB 0.895 69.754 68.868 -0.015 0.000 0.992 280 T HN 0.067 nan 8.240 nan 0.000 0.483 281 P HA 0.035 nan 4.420 nan 0.000 0.220 281 P C 0.261 177.553 177.300 -0.014 0.000 1.148 281 P CA 0.849 63.940 63.100 -0.015 0.000 0.803 281 P CB -0.127 31.564 31.700 -0.016 0.000 0.782 282 V N -4.870 115.035 119.914 -0.014 0.000 3.216 282 V HA 0.481 4.598 4.120 -0.004 0.000 0.302 282 V C -1.010 175.076 176.094 -0.013 0.000 1.286 282 V CA -1.479 60.814 62.300 -0.013 0.000 1.048 282 V CB 1.482 33.298 31.823 -0.012 0.000 1.081 282 V HN -0.228 nan 8.190 nan 0.000 0.442 283 N N 2.758 121.450 118.700 -0.012 0.000 2.475 283 N HA 0.492 5.230 4.740 -0.004 0.000 0.267 283 N C -0.363 175.141 175.510 -0.010 0.000 1.169 283 N CA 0.173 53.216 53.050 -0.011 0.000 0.947 283 N CB 0.884 39.365 38.487 -0.011 0.000 1.061 283 N HN 0.920 nan 8.380 nan 0.000 0.466 284 I N -0.739 119.825 120.570 -0.009 0.000 2.465 284 I HA 0.480 4.647 4.170 -0.004 0.000 0.291 284 I C -0.678 175.435 176.117 -0.006 0.000 1.014 284 I CA -0.952 60.342 61.300 -0.010 0.000 1.093 284 I CB 1.691 39.683 38.000 -0.013 0.000 1.267 284 I HN 0.051 nan 8.210 nan 0.000 0.431 285 I N 5.500 126.066 120.570 -0.007 0.000 2.291 285 I HA 0.407 4.575 4.170 -0.004 0.000 0.290 285 I C 1.015 177.127 176.117 -0.007 0.000 1.050 285 I CA 0.099 61.396 61.300 -0.005 0.000 1.245 285 I CB 0.527 38.523 38.000 -0.005 0.000 1.405 285 I HN 0.876 nan 8.210 nan 0.000 0.478 286 G N 5.694 114.492 108.800 -0.004 0.000 2.588 286 G HA2 0.303 4.260 3.960 -0.004 0.000 0.281 286 G HA3 0.303 4.260 3.960 -0.004 0.000 0.281 286 G C 0.933 175.830 174.900 -0.005 0.000 1.236 286 G CA -0.510 44.587 45.100 -0.005 0.000 0.969 286 G HN 0.585 nan 8.290 nan 0.000 0.504 287 R N 0.156 120.652 120.500 -0.006 0.000 2.159 287 R HA -0.142 4.196 4.340 -0.004 0.000 0.237 287 R C 2.385 178.684 176.300 -0.002 0.000 1.131 287 R CA 1.405 57.502 56.100 -0.006 0.000 0.982 287 R CB -0.168 30.129 30.300 -0.005 0.000 0.868 287 R HN 0.719 nan 8.270 nan 0.000 0.453 288 N N 1.183 119.885 118.700 0.004 0.000 2.205 288 N HA -0.194 4.544 4.740 -0.004 0.000 0.186 288 N C 1.515 177.029 175.510 0.008 0.000 1.015 288 N CA 1.467 54.522 53.050 0.009 0.000 0.862 288 N CB -0.230 38.267 38.487 0.016 0.000 0.986 288 N HN 0.308 nan 8.380 nan 0.000 0.429 289 L N -0.268 120.958 121.223 0.004 0.000 2.470 289 L HA 0.227 4.565 4.340 -0.004 0.000 0.219 289 L C 2.420 179.284 176.870 -0.010 0.000 1.071 289 L CA -0.009 54.833 54.840 0.002 0.000 0.850 289 L CB -0.117 41.946 42.059 0.006 0.000 1.040 289 L HN -0.013 nan 8.230 nan 0.000 0.475 290 L N 0.257 121.471 121.223 -0.015 0.000 2.083 290 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 290 L C 2.803 179.653 176.870 -0.033 0.000 1.083 290 L CA 1.975 56.797 54.840 -0.029 0.000 0.752 290 L CB -0.940 41.104 42.059 -0.026 0.000 0.899 290 L HN 0.447 nan 8.230 nan 0.000 0.433 291 T N -3.685 110.857 114.554 -0.020 0.000 2.867 291 T HA -0.197 4.150 4.350 -0.004 0.000 0.268 291 T C 1.757 176.447 174.700 -0.016 0.000 1.057 291 T CA 0.803 62.893 62.100 -0.016 0.000 1.136 291 T CB -0.224 68.640 68.868 -0.006 0.000 0.874 291 T HN 0.360 nan 8.240 nan 0.000 0.466 292 Q N 0.919 120.713 119.800 -0.011 0.000 2.224 292 Q HA 0.076 4.413 4.340 -0.004 0.000 0.203 292 Q C 2.214 178.207 176.000 -0.012 0.000 0.970 292 Q CA 1.290 57.091 55.803 -0.003 0.000 0.865 292 Q CB -0.364 28.380 28.738 0.009 0.000 0.922 292 Q HN 0.846 nan 8.270 nan 0.000 0.445 293 I N -4.198 116.342 120.570 -0.049 0.000 3.861 293 I HA 0.383 4.551 4.170 -0.004 0.000 0.329 293 I C 0.740 176.756 176.117 -0.169 0.000 1.321 293 I CA 0.340 61.565 61.300 -0.125 0.000 1.126 293 I CB -0.024 37.849 38.000 -0.210 0.000 1.018 293 I HN 0.101 nan 8.210 nan 0.000 0.407 294 G N 2.333 111.082 108.800 -0.085 0.000 2.198 294 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.260 294 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.260 294 G C -0.019 174.836 174.900 -0.076 0.000 1.025 294 G CA 0.542 45.602 45.100 -0.067 0.000 0.769 294 G HN 0.545 nan 8.290 nan 0.000 0.507 295 M N 1.881 121.433 119.600 -0.079 0.000 2.211 295 M HA 0.617 5.095 4.480 -0.004 0.000 0.356 295 M C 0.780 177.060 176.300 -0.034 0.000 1.216 295 M CA 0.855 56.116 55.300 -0.064 0.000 1.134 295 M CB 0.947 33.507 32.600 -0.066 0.000 1.564 295 M HN 0.713 nan 8.290 nan 0.000 0.463 296 T N 2.500 117.041 114.554 -0.022 0.000 2.841 296 T HA 0.651 4.999 4.350 -0.004 0.000 0.296 296 T C -0.837 173.868 174.700 0.007 0.000 1.166 296 T CA -1.124 60.973 62.100 -0.004 0.000 1.007 296 T CB 0.820 69.690 68.868 0.002 0.000 1.253 296 T HN 0.626 nan 8.240 nan 0.000 0.511 297 L N 1.744 122.982 121.223 0.025 0.000 2.309 297 L HA 0.603 4.941 4.340 -0.004 0.000 0.282 297 L C -0.036 176.893 176.870 0.099 0.000 1.036 297 L CA -0.856 54.012 54.840 0.046 0.000 0.806 297 L CB 1.145 43.227 42.059 0.037 0.000 1.220 297 L HN 0.688 nan 8.230 nan 0.000 0.429 298 N N 3.035 121.809 118.700 0.124 0.000 2.277 298 N HA 0.660 5.398 4.740 -0.004 0.000 0.286 298 N C -1.289 174.376 175.510 0.258 0.000 1.140 298 N CA -0.374 52.764 53.050 0.146 0.000 0.799 298 N CB 3.083 41.599 38.487 0.048 0.000 1.596 298 N HN 0.400 nan 8.380 nan 0.000 0.473 299 F N 0.000 119.941 119.950 -0.014 0.000 2.286 299 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 299 F CA 0.000 57.993 58.000 -0.012 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