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 2i4d_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 0.000 177.317 177.300 0.028 0.000 1.155 201 P CA 0.000 63.124 63.100 0.040 0.000 0.800 201 P CB 0.000 31.729 31.700 0.049 0.000 0.726 202 Q N 0.915 120.733 119.800 0.030 0.000 2.340 202 Q HA 0.726 5.063 4.340 -0.004 0.000 0.268 202 Q C -1.372 174.650 176.000 0.036 0.000 1.031 202 Q CA -0.698 55.123 55.803 0.030 0.000 0.804 202 Q CB 1.402 30.162 28.738 0.036 0.000 1.286 202 Q HN 0.438 nan 8.270 nan 0.000 0.448 203 I N 3.640 124.228 120.570 0.029 0.000 2.389 203 I HA 0.274 4.441 4.170 -0.004 0.000 0.288 203 I C 0.475 176.612 176.117 0.034 0.000 0.999 203 I CA -0.696 60.624 61.300 0.033 0.000 1.129 203 I CB 1.849 39.858 38.000 0.015 0.000 1.288 203 I HN 0.711 nan 8.210 nan 0.000 0.444 204 T N 3.538 118.134 114.554 0.071 0.000 2.788 204 T HA 0.454 4.802 4.350 -0.004 0.000 0.280 204 T C 0.516 175.209 174.700 -0.012 0.000 0.984 204 T CA -0.537 61.606 62.100 0.072 0.000 0.972 204 T CB 1.218 70.249 68.868 0.272 0.000 1.039 204 T HN 0.492 nan 8.240 nan 0.000 0.530 205 L N -0.530 120.575 121.223 -0.197 0.000 2.910 205 L HA 0.328 4.665 4.340 -0.004 0.000 0.252 205 L C 1.147 177.846 176.870 -0.285 0.000 1.195 205 L CA -0.549 54.149 54.840 -0.236 0.000 1.003 205 L CB -0.208 41.686 42.059 -0.274 0.000 1.328 205 L HN 0.747 nan 8.230 nan 0.000 0.540 206 W N 1.048 122.347 121.300 -0.002 0.000 2.425 206 W HA -0.082 4.575 4.660 -0.004 0.000 0.277 206 W C 1.532 178.048 176.519 -0.004 0.000 1.231 206 W CA 0.297 57.640 57.345 -0.003 0.000 1.248 206 W CB 0.121 29.581 29.460 -0.001 0.000 1.117 206 W HN 0.213 nan 8.180 nan 0.000 0.568 207 Q N 0.383 120.284 119.800 0.169 0.000 2.416 207 Q HA 0.426 4.763 4.340 -0.004 0.000 0.279 207 Q C -0.453 175.571 176.000 0.039 0.000 1.101 207 Q CA -1.077 54.784 55.803 0.096 0.000 0.830 207 Q CB 0.858 29.654 28.738 0.097 0.000 1.402 207 Q HN 0.082 nan 8.270 nan 0.000 0.445 208 R N 1.648 122.162 120.500 0.023 0.000 2.538 208 R HA 0.120 4.457 4.340 -0.004 0.000 0.282 208 R C -1.731 174.573 176.300 0.006 0.000 1.009 208 R CA -0.931 55.171 56.100 0.003 0.000 1.063 208 R CB -0.058 30.243 30.300 0.001 0.000 0.945 208 R HN 0.435 nan 8.270 nan 0.000 0.414 209 P HA 0.029 nan 4.420 nan 0.000 0.230 209 P C -0.694 176.604 177.300 -0.002 0.000 1.791 209 P CA 0.224 63.322 63.100 -0.003 0.000 1.020 209 P CB 0.038 31.729 31.700 -0.015 0.000 1.977 210 L N 2.602 123.827 121.223 0.004 0.000 2.281 210 L HA 0.313 4.650 4.340 -0.004 0.000 0.285 210 L C 0.971 177.845 176.870 0.006 0.000 1.074 210 L CA -0.622 54.220 54.840 0.003 0.000 0.817 210 L CB 1.151 43.213 42.059 0.005 0.000 1.168 210 L HN 0.096 nan 8.230 nan 0.000 0.434 211 V N -0.269 119.647 119.914 0.004 0.000 3.046 211 V HA 0.631 4.748 4.120 -0.004 0.000 0.316 211 V C 0.023 176.122 176.094 0.008 0.000 1.104 211 V CA -0.636 61.669 62.300 0.009 0.000 1.006 211 V CB 1.941 33.769 31.823 0.008 0.000 1.058 211 V HN 0.597 nan 8.190 nan 0.000 0.440 212 T N 4.230 118.791 114.554 0.013 0.000 2.771 212 T HA 0.678 5.025 4.350 -0.004 0.000 0.291 212 T C -0.003 174.705 174.700 0.013 0.000 0.954 212 T CA 0.020 62.127 62.100 0.011 0.000 1.045 212 T CB 0.497 69.372 68.868 0.011 0.000 0.917 212 T HN 0.896 nan 8.240 nan 0.000 0.484 213 I N -0.112 120.462 120.570 0.007 0.000 2.910 213 I HA 0.782 4.950 4.170 -0.004 0.000 0.310 213 I C -0.566 175.553 176.117 0.003 0.000 1.043 213 I CA -1.270 60.035 61.300 0.008 0.000 1.053 213 I CB 2.116 40.118 38.000 0.003 0.000 1.242 213 I HN 0.364 nan 8.210 nan 0.000 0.452 214 K N 4.680 125.082 120.400 0.004 0.000 2.463 214 K HA 0.687 5.005 4.320 -0.004 0.000 0.255 214 K C -1.914 174.682 176.600 -0.007 0.000 0.942 214 K CA -0.666 55.620 56.287 -0.002 0.000 0.814 214 K CB 2.261 34.761 32.500 0.001 0.000 1.122 214 K HN 0.841 nan 8.250 nan 0.000 0.425 215 I N 2.859 123.419 120.570 -0.016 0.000 2.610 215 I HA 0.359 4.526 4.170 -0.004 0.000 0.289 215 I C 0.288 176.385 176.117 -0.034 0.000 1.163 215 I CA 0.129 61.413 61.300 -0.026 0.000 1.044 215 I CB 1.774 39.755 38.000 -0.033 0.000 1.251 215 I HN 0.895 nan 8.210 nan 0.000 0.424 216 G N 4.491 113.270 108.800 -0.035 0.000 2.179 216 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.257 216 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.257 216 G C 1.048 175.932 174.900 -0.026 0.000 1.010 216 G CA 0.423 45.501 45.100 -0.037 0.000 0.736 216 G HN 2.088 nan 8.290 nan 0.000 0.513 217 G N -1.569 107.220 108.800 -0.019 0.000 2.184 217 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.264 217 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.264 217 G C 0.311 175.204 174.900 -0.013 0.000 0.975 217 G CA 1.520 46.612 45.100 -0.014 0.000 0.642 217 G HN 2.020 nan 8.290 nan 0.000 0.536 218 Q N -0.095 119.695 119.800 -0.016 0.000 2.342 218 Q HA 0.779 5.116 4.340 -0.004 0.000 0.267 218 Q C -0.239 175.753 176.000 -0.013 0.000 1.038 218 Q CA -1.210 54.585 55.803 -0.015 0.000 0.832 218 Q CB 1.925 30.651 28.738 -0.019 0.000 1.323 218 Q HN 0.296 nan 8.270 nan 0.000 0.448 219 L N 2.153 123.370 121.223 -0.009 0.000 2.326 219 L HA 0.509 4.846 4.340 -0.004 0.000 0.278 219 L C -0.064 176.801 176.870 -0.008 0.000 1.092 219 L CA -0.288 54.548 54.840 -0.006 0.000 0.810 219 L CB 0.764 42.822 42.059 -0.003 0.000 1.153 219 L HN 0.665 nan 8.230 nan 0.000 0.439 220 K N 1.911 122.307 120.400 -0.007 0.000 2.509 220 K HA 0.468 4.785 4.320 -0.004 0.000 0.266 220 K C -1.288 175.309 176.600 -0.005 0.000 0.987 220 K CA -1.031 55.251 56.287 -0.009 0.000 0.868 220 K CB 2.343 34.835 32.500 -0.014 0.000 1.421 220 K HN 0.348 nan 8.250 nan 0.000 0.444 221 E N 0.831 121.027 120.200 -0.006 0.000 2.175 221 E HA 0.570 4.917 4.350 -0.004 0.000 0.278 221 E C -1.109 175.488 176.600 -0.006 0.000 0.969 221 E CA -0.517 55.881 56.400 -0.003 0.000 0.796 221 E CB 1.972 31.671 29.700 -0.003 0.000 1.104 221 E HN 0.658 nan 8.360 nan 0.000 0.395 222 A N 2.565 125.382 122.820 -0.005 0.000 2.515 222 A HA 0.602 4.919 4.320 -0.004 0.000 0.296 222 A C -1.472 176.108 177.584 -0.007 0.000 1.094 222 A CA -0.722 51.310 52.037 -0.007 0.000 0.718 222 A CB 1.280 20.276 19.000 -0.007 0.000 1.307 222 A HN 0.423 nan 8.150 nan 0.000 0.408 223 L N 1.585 122.802 121.223 -0.011 0.000 2.272 223 L HA 0.527 4.865 4.340 -0.004 0.000 0.289 223 L C -0.737 176.123 176.870 -0.016 0.000 1.032 223 L CA -0.294 54.538 54.840 -0.013 0.000 0.810 223 L CB 0.712 42.762 42.059 -0.016 0.000 1.205 223 L HN 0.601 nan 8.230 nan 0.000 0.422 224 L N 5.071 126.283 121.223 -0.018 0.000 2.530 224 L HA 0.187 4.524 4.340 -0.004 0.000 0.273 224 L C -0.299 176.555 176.870 -0.026 0.000 1.141 224 L CA 0.224 55.050 54.840 -0.022 0.000 0.905 224 L CB 0.029 42.074 42.059 -0.024 0.000 1.202 224 L HN 0.607 nan 8.230 nan 0.000 0.473 225 D N 2.080 122.464 120.400 -0.025 0.000 2.446 225 D HA 0.103 4.740 4.640 -0.004 0.000 0.251 225 D C 1.156 177.439 176.300 -0.028 0.000 1.137 225 D CA -0.384 53.599 54.000 -0.029 0.000 0.890 225 D CB 1.420 42.204 40.800 -0.027 0.000 1.071 225 D HN 0.575 nan 8.370 nan 0.000 0.528 226 T N -0.314 114.221 114.554 -0.032 0.000 3.072 226 T HA 0.029 4.377 4.350 -0.004 0.000 0.266 226 T C 1.641 176.323 174.700 -0.030 0.000 1.127 226 T CA 0.649 62.731 62.100 -0.030 0.000 1.107 226 T CB 0.104 68.953 68.868 -0.032 0.000 0.910 226 T HN 0.289 nan 8.240 nan 0.000 0.513 227 G N 0.509 109.288 108.800 -0.035 0.000 2.985 227 G HA2 0.519 4.476 3.960 -0.004 0.000 0.209 227 G HA3 0.519 4.476 3.960 -0.004 0.000 0.209 227 G C 0.384 175.264 174.900 -0.034 0.000 1.165 227 G CA 0.014 45.093 45.100 -0.036 0.000 0.776 227 G HN 0.808 nan 8.290 nan 0.000 0.541 228 A N 0.317 123.120 122.820 -0.029 0.000 2.303 228 A HA 0.558 4.875 4.320 -0.004 0.000 0.320 228 A C 0.555 178.129 177.584 -0.016 0.000 1.192 228 A CA -0.506 51.516 52.037 -0.025 0.000 0.821 228 A CB 1.037 20.023 19.000 -0.024 0.000 1.188 228 A HN 0.022 nan 8.150 nan 0.000 0.492 229 D N 0.842 121.235 120.400 -0.012 0.000 2.144 229 D HA -0.034 4.603 4.640 -0.004 0.000 0.200 229 D C -0.018 176.283 176.300 0.002 0.000 0.978 229 D CA 1.533 55.531 54.000 -0.003 0.000 0.833 229 D CB 0.239 41.040 40.800 0.002 0.000 0.961 229 D HN 0.629 nan 8.370 nan 0.000 0.470 230 D N -0.480 119.922 120.400 0.003 0.000 2.374 230 D HA 0.242 4.880 4.640 -0.004 0.000 0.239 230 D C -0.342 175.961 176.300 0.006 0.000 0.991 230 D CA -0.330 53.676 54.000 0.010 0.000 0.960 230 D CB 1.452 42.263 40.800 0.018 0.000 1.284 230 D HN -0.268 nan 8.370 nan 0.000 0.512 231 T N 0.660 115.222 114.554 0.013 0.000 2.728 231 T HA 0.393 4.740 4.350 -0.004 0.000 0.296 231 T C -0.069 174.638 174.700 0.013 0.000 0.940 231 T CA -0.437 61.669 62.100 0.010 0.000 1.013 231 T CB 0.595 69.471 68.868 0.013 0.000 0.912 231 T HN 0.034 nan 8.240 nan 0.000 0.484 232 V N 5.936 125.852 119.914 0.003 0.000 2.444 232 V HA 0.525 4.642 4.120 -0.004 0.000 0.294 232 V C -0.215 175.876 176.094 -0.006 0.000 1.022 232 V CA -0.861 61.440 62.300 0.002 0.000 0.850 232 V CB 1.379 33.199 31.823 -0.005 0.000 0.992 232 V HN 0.724 nan 8.190 nan 0.000 0.426 233 L N 2.984 124.203 121.223 -0.006 0.000 2.319 233 L HA 0.623 4.960 4.340 -0.004 0.000 0.267 233 L C 0.328 177.184 176.870 -0.024 0.000 1.011 233 L CA -0.885 53.945 54.840 -0.017 0.000 0.818 233 L CB 2.099 44.145 42.059 -0.022 0.000 1.316 233 L HN 0.578 nan 8.230 nan 0.000 0.432 234 E N 0.312 120.496 120.200 -0.027 0.000 2.409 234 E HA 0.016 4.364 4.350 -0.004 0.000 0.257 234 E C -0.479 176.098 176.600 -0.039 0.000 1.150 234 E CA -0.431 55.951 56.400 -0.030 0.000 0.942 234 E CB 0.420 30.104 29.700 -0.026 0.000 0.979 234 E HN 0.336 nan 8.360 nan 0.000 0.447 235 E N 1.878 122.053 120.200 -0.042 0.000 2.652 235 E HA -0.046 4.301 4.350 -0.004 0.000 0.255 235 E C -0.686 175.881 176.600 -0.054 0.000 0.952 235 E CA 0.888 57.257 56.400 -0.051 0.000 0.947 235 E CB -0.010 29.664 29.700 -0.044 0.000 0.912 235 E HN 0.465 nan 8.360 nan 0.000 0.489 236 M N 0.936 120.494 119.600 -0.070 0.000 2.833 236 M HA 0.444 4.921 4.480 -0.004 0.000 0.270 236 M C -1.181 175.056 176.300 -0.106 0.000 1.209 236 M CA -0.860 54.392 55.300 -0.079 0.000 0.826 236 M CB 1.489 34.038 32.600 -0.085 0.000 1.657 236 M HN 0.098 nan 8.290 nan 0.000 0.492 237 S N 1.570 117.209 115.700 -0.102 0.000 2.480 237 S HA 0.811 5.278 4.470 -0.004 0.000 0.286 237 S C -0.797 173.687 174.600 -0.194 0.000 1.180 237 S CA -0.705 57.426 58.200 -0.113 0.000 1.075 237 S CB 0.681 63.847 63.200 -0.057 0.000 0.996 237 S HN 0.488 nan 8.310 nan 0.000 0.487 238 L N 4.227 125.261 121.223 -0.315 0.000 2.388 238 L HA 0.563 4.901 4.340 -0.004 0.000 0.264 238 L C -2.076 174.656 176.870 -0.230 0.000 0.998 238 L CA -2.119 52.455 54.840 -0.444 0.000 0.817 238 L CB 2.175 43.609 42.059 -1.042 0.000 1.338 238 L HN 0.436 nan 8.230 nan 0.000 0.414 239 P HA 0.326 nan 4.420 nan 0.000 0.274 239 P C 0.102 177.507 177.300 0.175 0.000 1.246 239 P CA 0.303 63.430 63.100 0.046 0.000 0.795 239 P CB 1.047 32.762 31.700 0.025 0.000 1.006 240 G N 1.035 109.942 108.800 0.177 0.000 2.741 240 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.222 240 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.222 240 G C -0.601 174.456 174.900 0.262 0.000 1.364 240 G CA -0.610 44.608 45.100 0.196 0.000 0.866 240 G HN 0.765 nan 8.290 nan 0.000 0.555 241 R N -0.306 120.287 120.500 0.156 0.000 2.532 241 R HA 0.605 4.942 4.340 -0.004 0.000 0.272 241 R C 0.277 176.589 176.300 0.019 0.000 1.032 241 R CA 0.001 56.131 56.100 0.050 0.000 1.089 241 R CB 0.965 31.225 30.300 -0.065 0.000 1.098 241 R HN 0.747 nan 8.270 nan 0.000 0.526 242 W N 0.561 121.707 121.300 -0.257 0.000 2.864 242 W HA 0.565 5.222 4.660 -0.006 0.000 0.343 242 W C -1.278 175.081 176.519 -0.266 0.000 1.109 242 W CA -1.039 56.003 57.345 -0.505 0.000 1.192 242 W CB 0.677 29.539 29.460 -0.997 0.000 1.426 242 W HN 0.316 nan 8.180 nan 0.000 0.529 243 K N 2.386 122.795 120.400 0.015 0.000 2.221 243 K HA 0.510 4.827 4.320 -0.004 0.000 0.243 243 K C -2.358 174.360 176.600 0.197 0.000 0.968 243 K CA -1.685 54.586 56.287 -0.027 0.000 0.846 243 K CB 2.292 34.778 32.500 -0.024 0.000 1.141 243 K HN 0.117 nan 8.250 nan 0.000 0.434 244 P HA 0.223 nan 4.420 nan 0.000 0.282 244 P C -1.496 175.878 177.300 0.123 0.000 1.249 244 P CA -0.424 62.804 63.100 0.213 0.000 0.806 244 P CB 1.187 32.968 31.700 0.135 0.000 0.984 245 K N 1.949 122.420 120.400 0.119 0.000 2.543 245 K HA 0.532 4.849 4.320 -0.004 0.000 0.255 245 K C -1.443 175.212 176.600 0.091 0.000 0.934 245 K CA -0.883 55.456 56.287 0.087 0.000 0.810 245 K CB 1.733 34.279 32.500 0.077 0.000 1.315 245 K HN 0.302 nan 8.250 nan 0.000 0.433 246 M N 6.276 125.934 119.600 0.097 0.000 2.149 246 M HA 0.468 4.945 4.480 -0.004 0.000 0.342 246 M C -1.214 175.215 176.300 0.215 0.000 1.068 246 M CA -0.764 54.621 55.300 0.142 0.000 0.991 246 M CB 0.767 33.419 32.600 0.087 0.000 1.596 246 M HN 0.522 nan 8.290 nan 0.000 0.439 247 I N 1.716 122.422 120.570 0.226 0.000 2.569 247 I HA 0.975 5.142 4.170 -0.004 0.000 0.296 247 I C -0.076 176.056 176.117 0.027 0.000 1.028 247 I CA -0.918 60.476 61.300 0.156 0.000 1.082 247 I CB 2.122 40.153 38.000 0.052 0.000 1.264 247 I HN 0.693 nan 8.210 nan 0.000 0.429 248 G N 2.833 111.454 108.800 -0.298 0.000 2.367 248 G HA2 0.685 4.642 3.960 -0.004 0.000 0.314 248 G HA3 0.685 4.642 3.960 -0.004 0.000 0.314 248 G C -0.356 174.257 174.900 -0.477 0.000 1.130 248 G CA -0.436 44.065 45.100 -1.000 0.000 0.864 248 G HN 1.054 nan 8.290 nan 0.000 0.486 249 G N -0.088 108.459 108.800 -0.421 0.000 3.251 249 G HA2 0.422 4.379 3.960 -0.004 0.000 0.248 249 G HA3 0.422 4.379 3.960 -0.004 0.000 0.248 249 G C 0.791 175.572 174.900 -0.199 0.000 1.320 249 G CA -0.589 44.374 45.100 -0.228 0.000 0.982 249 G HN 0.586 nan 8.290 nan 0.000 0.575 250 I N -0.079 120.416 120.570 -0.125 0.000 2.439 250 I HA 0.053 4.220 4.170 -0.004 0.000 0.251 250 I C 2.154 178.222 176.117 -0.082 0.000 1.139 250 I CA 1.453 62.697 61.300 -0.094 0.000 1.438 250 I CB 0.151 38.111 38.000 -0.066 0.000 1.085 250 I HN 0.493 nan 8.210 nan 0.000 0.427 251 G N -0.027 108.726 108.800 -0.079 0.000 3.088 251 G HA2 0.479 4.437 3.960 -0.004 0.000 0.217 251 G HA3 0.479 4.437 3.960 -0.004 0.000 0.217 251 G C 0.491 175.363 174.900 -0.047 0.000 1.159 251 G CA 0.470 45.539 45.100 -0.051 0.000 0.760 251 G HN 0.639 nan 8.290 nan 0.000 0.550 252 G N -0.808 107.928 108.800 -0.106 0.000 2.293 252 G HA2 0.176 4.133 3.960 -0.004 0.000 0.282 252 G HA3 0.176 4.133 3.960 -0.004 0.000 0.282 252 G C -1.113 173.668 174.900 -0.198 0.000 1.299 252 G CA -1.151 43.903 45.100 -0.076 0.000 1.018 252 G HN 0.125 nan 8.290 nan 0.000 0.478 253 F N 0.744 120.694 119.950 0.000 0.000 2.399 253 F HA 0.826 5.353 4.527 -0.001 0.000 0.328 253 F C 1.160 176.961 175.800 0.001 0.000 1.084 253 F CA -0.069 57.932 58.000 0.001 0.000 1.053 253 F CB 1.635 40.637 39.000 0.004 0.000 1.209 253 F HN 0.647 nan 8.300 nan 0.000 0.502 254 I N -1.356 119.321 120.570 0.178 0.000 3.191 254 I HA 0.604 4.771 4.170 -0.004 0.000 0.313 254 I C -1.359 174.820 176.117 0.103 0.000 1.193 254 I CA -1.272 60.089 61.300 0.101 0.000 0.968 254 I CB 2.229 40.253 38.000 0.040 0.000 1.262 254 I HN 0.161 nan 8.210 nan 0.000 0.456 255 K N 2.639 123.078 120.400 0.066 0.000 2.159 255 K HA 0.714 5.031 4.320 -0.004 0.000 0.266 255 K C -0.757 175.855 176.600 0.020 0.000 0.975 255 K CA -0.494 55.828 56.287 0.057 0.000 0.865 255 K CB 2.187 34.721 32.500 0.056 0.000 1.087 255 K HN 0.672 nan 8.250 nan 0.000 0.446 256 V N -0.193 119.733 119.914 0.020 0.000 3.102 256 V HA 0.635 4.752 4.120 -0.004 0.000 0.312 256 V C -0.540 175.516 176.094 -0.063 0.000 1.135 256 V CA -1.269 61.013 62.300 -0.029 0.000 1.022 256 V CB 2.178 34.002 31.823 0.002 0.000 1.056 256 V HN 0.627 nan 8.190 nan 0.000 0.436 257 R N 1.767 122.155 120.500 -0.186 0.000 2.255 257 R HA 0.484 4.821 4.340 -0.004 0.000 0.326 257 R C -0.701 175.542 176.300 -0.094 0.000 0.986 257 R CA -0.417 55.489 56.100 -0.324 0.000 0.847 257 R CB 1.791 31.530 30.300 -0.935 0.000 1.111 257 R HN 0.899 nan 8.270 nan 0.000 0.452 258 Q N 3.458 123.259 119.800 0.001 0.000 2.303 258 Q HA 0.229 4.567 4.340 -0.004 0.000 0.257 258 Q C -1.473 174.475 176.000 -0.087 0.000 0.941 258 Q CA -0.465 55.349 55.803 0.019 0.000 0.931 258 Q CB 0.763 29.537 28.738 0.060 0.000 1.215 258 Q HN 0.504 nan 8.270 nan 0.000 0.437 259 Y N 2.169 122.536 120.300 0.111 0.000 2.352 259 Y HA 0.362 4.910 4.550 -0.003 0.000 0.339 259 Y C -0.188 175.753 175.900 0.069 0.000 0.992 259 Y CA -0.792 57.370 58.100 0.105 0.000 1.100 259 Y CB 1.633 40.140 38.460 0.079 0.000 1.192 259 Y HN 0.571 nan 8.280 nan 0.000 0.458 260 D N 1.972 122.491 120.400 0.197 0.000 2.272 260 D HA 0.203 4.841 4.640 -0.004 0.000 0.247 260 D C -0.454 175.911 176.300 0.109 0.000 0.990 260 D CA -0.497 53.577 54.000 0.123 0.000 0.931 260 D CB 1.567 42.416 40.800 0.081 0.000 1.195 260 D HN 0.606 nan 8.370 nan 0.000 0.477 261 Q N -0.050 119.796 119.800 0.077 0.000 2.453 261 Q HA -0.168 4.169 4.340 -0.004 0.000 0.294 261 Q C -0.441 175.593 176.000 0.057 0.000 1.295 261 Q CA 0.398 56.236 55.803 0.059 0.000 0.853 261 Q CB -0.781 27.987 28.738 0.051 0.000 1.193 261 Q HN 0.375 nan 8.270 nan 0.000 0.461 262 I N 1.190 121.796 120.570 0.060 0.000 2.365 262 I HA 0.161 4.329 4.170 -0.004 0.000 0.291 262 I C 0.463 176.593 176.117 0.023 0.000 1.004 262 I CA -0.721 60.602 61.300 0.038 0.000 1.311 262 I CB 0.847 38.865 38.000 0.031 0.000 1.401 262 I HN 0.180 nan 8.210 nan 0.000 0.491 263 L N 8.549 129.780 121.223 0.013 0.000 2.367 263 L HA 0.461 4.798 4.340 -0.004 0.000 0.275 263 L C -0.442 176.431 176.870 0.005 0.000 1.129 263 L CA 0.415 55.262 54.840 0.011 0.000 0.839 263 L CB 0.456 42.520 42.059 0.008 0.000 1.133 263 L HN 0.545 nan 8.230 nan 0.000 0.453 264 I N 4.109 124.686 120.570 0.011 0.000 2.680 264 I HA 0.356 4.523 4.170 -0.004 0.000 0.291 264 I C -1.325 174.804 176.117 0.020 0.000 1.244 264 I CA -0.470 60.836 61.300 0.009 0.000 1.042 264 I CB 1.728 39.732 38.000 0.007 0.000 1.277 264 I HN 0.758 nan 8.210 nan 0.000 0.423 265 E N 7.711 127.923 120.200 0.020 0.000 2.175 265 E HA 0.548 4.895 4.350 -0.004 0.000 0.278 265 E C -1.489 175.135 176.600 0.040 0.000 0.969 265 E CA -0.696 55.725 56.400 0.035 0.000 0.796 265 E CB 1.489 31.204 29.700 0.025 0.000 1.104 265 E HN 0.573 nan 8.360 nan 0.000 0.395 266 I N 4.465 125.073 120.570 0.064 0.000 2.420 266 I HA 0.187 4.354 4.170 -0.004 0.000 0.282 266 I C -0.299 175.874 176.117 0.092 0.000 1.019 266 I CA -0.727 60.603 61.300 0.051 0.000 1.130 266 I CB 1.306 39.318 38.000 0.021 0.000 1.262 266 I HN 0.732 nan 8.210 nan 0.000 0.454 267 C N 5.152 124.500 119.300 0.080 0.000 4.365 267 C HA -0.153 4.304 4.460 -0.004 0.000 0.299 267 C C 1.651 176.747 174.990 0.176 0.000 1.409 267 C CA 0.697 59.783 59.018 0.112 0.000 2.007 267 C CB -2.383 25.420 27.740 0.105 0.000 1.264 267 C HN 1.314 nan 8.230 nan 0.000 0.777 268 G N -1.302 107.559 108.800 0.102 0.000 2.234 268 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.260 268 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.260 268 G C -0.075 174.823 174.900 -0.004 0.000 0.987 268 G CA 0.584 45.705 45.100 0.034 0.000 0.625 268 G HN 0.876 nan 8.290 nan 0.000 0.532 269 H N 1.305 120.377 119.070 0.003 0.000 2.620 269 H HA 0.327 4.880 4.556 -0.004 0.000 0.313 269 H C 0.216 175.546 175.328 0.003 0.000 1.075 269 H CA -0.148 55.902 56.048 0.003 0.000 1.397 269 H CB 0.810 30.574 29.762 0.004 0.000 1.446 269 H HN 0.227 nan 8.280 nan 0.000 0.493 270 K N 2.216 122.668 120.400 0.086 0.000 2.297 270 K HA 0.506 4.823 4.320 -0.004 0.000 0.286 270 K C -0.413 176.222 176.600 0.059 0.000 1.053 270 K CA -0.416 55.904 56.287 0.054 0.000 0.940 270 K CB 1.241 33.756 32.500 0.024 0.000 1.019 270 K HN 0.562 nan 8.250 nan 0.000 0.475 271 A N 3.715 126.563 122.820 0.047 0.000 2.469 271 A HA 0.765 5.082 4.320 -0.004 0.000 0.299 271 A C -0.873 176.729 177.584 0.030 0.000 1.098 271 A CA -0.859 51.201 52.037 0.038 0.000 0.737 271 A CB 0.993 20.014 19.000 0.035 0.000 1.312 271 A HN 0.709 nan 8.150 nan 0.000 0.414 272 I N 1.315 121.902 120.570 0.028 0.000 2.531 272 I HA 0.593 4.760 4.170 -0.004 0.000 0.283 272 I C 0.356 176.492 176.117 0.031 0.000 1.083 272 I CA -0.080 61.237 61.300 0.028 0.000 1.071 272 I CB 1.860 39.876 38.000 0.027 0.000 1.210 272 I HN 0.929 nan 8.210 nan 0.000 0.450 273 G N 3.172 111.994 108.800 0.036 0.000 2.650 273 G HA2 0.406 4.363 3.960 -0.004 0.000 0.310 273 G HA3 0.406 4.363 3.960 -0.004 0.000 0.310 273 G C -1.192 173.741 174.900 0.055 0.000 1.270 273 G CA -0.396 44.728 45.100 0.041 0.000 0.810 273 G HN 0.233 nan 8.290 nan 0.000 0.493 274 T N 0.483 115.071 114.554 0.057 0.000 2.851 274 T HA 0.497 4.844 4.350 -0.004 0.000 0.298 274 T C -0.301 174.445 174.700 0.075 0.000 0.977 274 T CA 0.107 62.252 62.100 0.075 0.000 1.126 274 T CB 1.154 70.061 68.868 0.064 0.000 0.916 274 T HN 0.476 nan 8.240 nan 0.000 0.529 275 V N 5.425 125.405 119.914 0.110 0.000 2.483 275 V HA 0.422 4.539 4.120 -0.004 0.000 0.297 275 V C -0.209 175.973 176.094 0.147 0.000 1.027 275 V CA -0.884 61.475 62.300 0.098 0.000 0.855 275 V CB 1.592 33.454 31.823 0.066 0.000 0.995 275 V HN 0.722 nan 8.190 nan 0.000 0.424 276 L N 4.987 126.266 121.223 0.094 0.000 2.307 276 L HA 0.705 5.042 4.340 -0.004 0.000 0.282 276 L C -0.631 176.276 176.870 0.062 0.000 1.051 276 L CA -0.819 54.073 54.840 0.086 0.000 0.804 276 L CB 1.849 43.937 42.059 0.049 0.000 1.197 276 L HN 0.333 nan 8.230 nan 0.000 0.431 277 V N 1.894 121.841 119.914 0.054 0.000 2.444 277 V HA 0.915 5.033 4.120 -0.004 0.000 0.294 277 V C 0.315 176.379 176.094 -0.049 0.000 1.022 277 V CA -0.227 62.075 62.300 0.004 0.000 0.850 277 V CB 1.292 33.129 31.823 0.023 0.000 0.992 277 V HN 1.021 nan 8.190 nan 0.000 0.426 278 G N 5.088 113.863 108.800 -0.043 0.000 2.427 278 G HA2 0.488 4.445 3.960 -0.004 0.000 0.306 278 G HA3 0.488 4.445 3.960 -0.004 0.000 0.306 278 G C -3.247 171.633 174.900 -0.034 0.000 1.280 278 G CA -0.641 44.429 45.100 -0.049 0.000 0.837 278 G HN 0.418 nan 8.290 nan 0.000 0.482 279 P HA 0.245 nan 4.420 nan 0.000 0.264 279 P C -0.404 176.885 177.300 -0.019 0.000 1.537 279 P CA 0.607 63.694 63.100 -0.021 0.000 1.189 279 P CB 0.459 32.150 31.700 -0.015 0.000 1.687 280 T N 3.541 118.082 114.554 -0.021 0.000 2.863 280 T HA 0.431 4.779 4.350 -0.004 0.000 0.285 280 T C -1.254 173.434 174.700 -0.020 0.000 1.009 280 T CA -2.180 59.907 62.100 -0.021 0.000 0.989 280 T CB 1.239 70.095 68.868 -0.021 0.000 1.004 280 T HN 0.080 nan 8.240 nan 0.000 0.455 281 P HA 0.066 nan 4.420 nan 0.000 0.219 281 P C 0.283 177.573 177.300 -0.017 0.000 1.146 281 P CA 0.649 63.738 63.100 -0.018 0.000 0.808 281 P CB 0.297 31.985 31.700 -0.019 0.000 0.779 282 V N -0.851 119.053 119.914 -0.018 0.000 3.225 282 V HA 0.244 4.361 4.120 -0.004 0.000 0.293 282 V C -1.533 174.551 176.094 -0.017 0.000 1.405 282 V CA -1.095 61.196 62.300 -0.016 0.000 1.038 282 V CB 2.136 33.950 31.823 -0.014 0.000 1.123 282 V HN -0.163 nan 8.190 nan 0.000 0.447 283 N N 4.457 123.148 118.700 -0.015 0.000 2.447 283 N HA 0.351 5.088 4.740 -0.004 0.000 0.263 283 N C -0.352 175.150 175.510 -0.014 0.000 1.226 283 N CA 0.451 53.492 53.050 -0.015 0.000 0.906 283 N CB 0.493 38.972 38.487 -0.014 0.000 1.060 283 N HN 0.735 nan 8.380 nan 0.000 0.468 284 I N -0.811 119.751 120.570 -0.014 0.000 2.509 284 I HA 0.474 4.641 4.170 -0.004 0.000 0.293 284 I C -0.726 175.384 176.117 -0.011 0.000 1.020 284 I CA -0.973 60.319 61.300 -0.015 0.000 1.088 284 I CB 1.731 39.720 38.000 -0.019 0.000 1.267 284 I HN 0.047 nan 8.210 nan 0.000 0.430 285 I N 5.437 126.000 120.570 -0.012 0.000 2.306 285 I HA 0.421 4.589 4.170 -0.004 0.000 0.288 285 I C 0.993 177.103 176.117 -0.012 0.000 1.036 285 I CA 0.055 61.349 61.300 -0.010 0.000 1.221 285 I CB 0.489 38.482 38.000 -0.012 0.000 1.385 285 I HN 0.874 nan 8.210 nan 0.000 0.472 286 G N 5.630 114.425 108.800 -0.008 0.000 2.557 286 G HA2 0.316 4.273 3.960 -0.004 0.000 0.292 286 G HA3 0.316 4.273 3.960 -0.004 0.000 0.292 286 G C 0.930 175.825 174.900 -0.008 0.000 1.237 286 G CA -0.525 44.570 45.100 -0.009 0.000 0.978 286 G HN 0.582 nan 8.290 nan 0.000 0.498 287 R N 0.169 120.664 120.500 -0.008 0.000 2.159 287 R HA -0.151 4.186 4.340 -0.004 0.000 0.237 287 R C 2.384 178.683 176.300 -0.002 0.000 1.131 287 R CA 1.446 57.542 56.100 -0.007 0.000 0.982 287 R CB -0.177 30.120 30.300 -0.006 0.000 0.868 287 R HN 0.721 nan 8.270 nan 0.000 0.453 288 N N 1.204 119.906 118.700 0.004 0.000 2.205 288 N HA -0.194 4.543 4.740 -0.004 0.000 0.186 288 N C 1.533 177.049 175.510 0.008 0.000 1.015 288 N CA 1.476 54.532 53.050 0.009 0.000 0.862 288 N CB -0.232 38.265 38.487 0.016 0.000 0.986 288 N HN 0.307 nan 8.380 nan 0.000 0.429 289 L N -0.190 121.036 121.223 0.005 0.000 2.425 289 L HA 0.215 4.552 4.340 -0.004 0.000 0.215 289 L C 2.450 179.314 176.870 -0.009 0.000 1.065 289 L CA 0.014 54.855 54.840 0.003 0.000 0.842 289 L CB -0.155 41.907 42.059 0.005 0.000 1.033 289 L HN -0.010 nan 8.230 nan 0.000 0.474 290 L N 0.252 121.466 121.223 -0.015 0.000 2.083 290 L HA -0.183 4.154 4.340 -0.004 0.000 0.209 290 L C 2.791 179.644 176.870 -0.028 0.000 1.083 290 L CA 1.959 56.781 54.840 -0.029 0.000 0.752 290 L CB -0.992 41.051 42.059 -0.026 0.000 0.899 290 L HN 0.444 nan 8.230 nan 0.000 0.433 291 T N -3.723 110.822 114.554 -0.014 0.000 2.867 291 T HA -0.189 4.158 4.350 -0.004 0.000 0.268 291 T C 1.765 176.462 174.700 -0.005 0.000 1.057 291 T CA 0.777 62.872 62.100 -0.009 0.000 1.136 291 T CB -0.206 68.661 68.868 -0.001 0.000 0.874 291 T HN 0.361 nan 8.240 nan 0.000 0.466 292 Q N 0.914 120.713 119.800 -0.001 0.000 2.167 292 Q HA 0.076 4.413 4.340 -0.004 0.000 0.202 292 Q C 2.224 178.231 176.000 0.010 0.000 0.970 292 Q CA 1.288 57.096 55.803 0.010 0.000 0.855 292 Q CB -0.343 28.405 28.738 0.017 0.000 0.911 292 Q HN 0.832 nan 8.270 nan 0.000 0.438 293 I N -3.825 116.732 120.570 -0.022 0.000 3.861 293 I HA 0.361 4.528 4.170 -0.004 0.000 0.329 293 I C 0.678 176.735 176.117 -0.101 0.000 1.321 293 I CA 0.340 61.600 61.300 -0.068 0.000 1.126 293 I CB -0.243 37.653 38.000 -0.174 0.000 1.018 293 I HN 0.108 nan 8.210 nan 0.000 0.407 294 G N 2.419 111.193 108.800 -0.044 0.000 2.273 294 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.280 294 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.280 294 G C -0.022 174.847 174.900 -0.051 0.000 1.047 294 G CA 0.568 45.648 45.100 -0.032 0.000 0.869 294 G HN 0.601 nan 8.290 nan 0.000 0.502 295 M N 1.257 120.820 119.600 -0.062 0.000 2.249 295 M HA 0.605 5.083 4.480 -0.004 0.000 0.351 295 M C 0.815 177.098 176.300 -0.028 0.000 1.180 295 M CA 0.482 55.748 55.300 -0.057 0.000 1.127 295 M CB 1.005 33.563 32.600 -0.070 0.000 1.546 295 M HN 0.559 nan 8.290 nan 0.000 0.461 296 T N 1.923 116.467 114.554 -0.017 0.000 2.841 296 T HA 0.603 4.950 4.350 -0.004 0.000 0.296 296 T C -0.830 173.876 174.700 0.009 0.000 1.166 296 T CA -1.082 61.017 62.100 -0.001 0.000 1.007 296 T CB 1.054 69.926 68.868 0.006 0.000 1.253 296 T HN 0.613 nan 8.240 nan 0.000 0.511 297 L N 1.790 123.030 121.223 0.027 0.000 2.295 297 L HA 0.560 4.897 4.340 -0.004 0.000 0.285 297 L C -0.103 176.827 176.870 0.099 0.000 1.035 297 L CA -0.824 54.045 54.840 0.049 0.000 0.806 297 L CB 1.018 43.101 42.059 0.040 0.000 1.214 297 L HN 0.667 nan 8.230 nan 0.000 0.426 298 N N 3.705 122.473 118.700 0.114 0.000 2.225 298 N HA 0.631 5.369 4.740 -0.004 0.000 0.298 298 N C -1.203 174.443 175.510 0.226 0.000 1.076 298 N CA -0.355 52.772 53.050 0.128 0.000 0.792 298 N CB 2.981 41.494 38.487 0.043 0.000 1.498 298 N HN 0.378 nan 8.380 nan 0.000 0.474 299 F N 0.000 119.943 119.950 -0.012 0.000 2.286 299 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 299 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 299 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574