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 1ynr_1_C DATA FIRST_RESID 1 DATA SEQUENCE NEQLAKQKGC MACHDLKAKK VGPAYADVAK KYAGRKDAVD YLAGKIKKGG DATA SEQUENCE SGVWGSVPMP PQNVTDAEAK QLAQWILSIK 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 174.727 175.510 -1.305 0.000 1.280 1 N CA 0.000 52.630 53.050 -0.701 0.000 0.885 1 N CB 0.000 38.273 38.487 -0.356 0.000 1.341 2 E N -0.706 118.433 120.200 -1.767 0.000 2.085 2 E HA -0.248 4.102 4.350 0.000 0.000 0.194 2 E C 0.864 177.069 176.600 -0.659 0.000 0.994 2 E CA 1.504 57.021 56.400 -1.471 0.000 0.801 2 E CB 0.071 29.369 29.700 -0.671 0.000 0.743 2 E HN 0.533 nan 8.360 nan 0.000 0.453 3 Q N 0.202 119.739 119.800 -0.437 0.000 2.119 3 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 3 Q C 2.328 178.200 176.000 -0.213 0.000 0.972 3 Q CA 0.678 56.334 55.803 -0.246 0.000 0.847 3 Q CB -0.362 28.275 28.738 -0.168 0.000 0.903 3 Q HN 0.307 nan 8.270 nan 0.000 0.433 4 L N 0.895 121.970 121.223 -0.246 0.000 2.012 4 L HA -0.139 4.201 4.340 0.000 0.000 0.210 4 L C 2.164 178.938 176.870 -0.160 0.000 1.073 4 L CA 2.230 56.964 54.840 -0.178 0.000 0.748 4 L CB -0.986 40.971 42.059 -0.170 0.000 0.891 4 L HN 0.134 nan 8.230 nan 0.000 0.431 5 A N -0.563 122.109 122.820 -0.246 0.000 1.892 5 A HA -0.289 4.031 4.320 0.000 0.000 0.218 5 A C 2.357 179.916 177.584 -0.042 0.000 1.188 5 A CA 2.309 54.268 52.037 -0.129 0.000 0.631 5 A CB -0.610 18.279 19.000 -0.185 0.000 0.822 5 A HN 0.543 nan 8.150 nan 0.000 0.447 6 K N -1.154 119.197 120.400 -0.082 0.000 2.026 6 K HA -0.224 4.096 4.320 0.000 0.000 0.208 6 K C 2.421 179.006 176.600 -0.025 0.000 1.048 6 K CA 1.704 57.974 56.287 -0.028 0.000 0.929 6 K CB -0.196 32.277 32.500 -0.044 0.000 0.713 6 K HN 0.565 nan 8.250 nan 0.000 0.439 7 Q N 1.512 121.282 119.800 -0.049 0.000 2.112 7 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 7 Q C 1.563 177.551 176.000 -0.019 0.000 0.987 7 Q CA 1.758 57.540 55.803 -0.036 0.000 0.858 7 Q CB 0.124 28.832 28.738 -0.049 0.000 0.905 7 Q HN -0.009 nan 8.270 nan 0.000 0.420 8 K N -1.148 119.243 120.400 -0.016 0.000 2.365 8 K HA 0.070 4.390 4.320 0.000 0.000 0.199 8 K C 1.136 177.748 176.600 0.021 0.000 1.045 8 K CA 0.921 57.209 56.287 0.002 0.000 0.962 8 K CB 0.040 32.543 32.500 0.005 0.000 0.759 8 K HN 0.479 nan 8.250 nan 0.000 0.469 9 G N 0.380 109.197 108.800 0.029 0.000 2.159 9 G HA2 -0.273 3.687 3.960 0.000 0.000 0.227 9 G HA3 -0.273 3.687 3.960 0.000 0.000 0.227 9 G C 1.200 176.147 174.900 0.078 0.000 0.986 9 G CA 0.193 45.318 45.100 0.041 0.000 0.651 9 G HN 0.252 nan 8.290 nan 0.000 0.523 10 C N 0.044 119.416 119.300 0.119 0.000 2.413 10 C HA -0.020 4.440 4.460 0.000 0.000 0.277 10 C C 2.716 177.848 174.990 0.237 0.000 1.265 10 C CA 1.778 60.932 59.018 0.226 0.000 1.752 10 C CB -0.792 27.120 27.740 0.288 0.000 1.998 10 C HN 0.552 nan 8.230 nan 0.000 0.489 11 M N 1.202 120.903 119.600 0.168 0.000 2.619 11 M HA 0.097 4.577 4.480 0.000 0.000 0.251 11 M C 2.132 178.462 176.300 0.049 0.000 1.106 11 M CA 0.775 56.147 55.300 0.121 0.000 1.086 11 M CB -0.669 31.997 32.600 0.109 0.000 1.465 11 M HN 0.374 nan 8.290 nan 0.000 0.506 12 A N -1.403 121.440 122.820 0.039 0.000 1.972 12 A HA -0.148 4.172 4.320 0.000 0.000 0.219 12 A C 2.085 179.644 177.584 -0.042 0.000 1.169 12 A CA 1.740 53.778 52.037 0.001 0.000 0.635 12 A CB -0.736 18.267 19.000 0.005 0.000 0.810 12 A HN 0.584 nan 8.150 nan 0.000 0.446 13 C N -1.823 117.436 119.300 -0.069 0.000 3.188 13 C HA 0.352 4.812 4.460 0.000 0.000 0.315 13 C C 0.478 175.226 174.990 -0.405 0.000 1.285 13 C CA -0.619 58.266 59.018 -0.222 0.000 1.729 13 C CB -0.717 26.861 27.740 -0.270 0.000 2.257 13 C HN 0.532 nan 8.230 nan 0.000 0.645 14 H N 0.642 119.614 119.070 -0.164 0.000 2.637 14 H HA 0.479 5.035 4.556 0.000 0.000 0.363 14 H C -1.524 173.605 175.328 -0.332 0.000 1.131 14 H CA -0.005 55.818 56.048 -0.375 0.000 1.183 14 H CB 2.000 31.336 29.762 -0.710 0.000 1.637 14 H HN 0.204 nan 8.280 nan 0.000 0.531 15 D N 0.882 121.140 120.400 -0.236 0.000 2.419 15 D HA 0.229 4.869 4.640 0.000 0.000 0.234 15 D C 1.149 177.350 176.300 -0.166 0.000 1.014 15 D CA -0.646 53.277 54.000 -0.127 0.000 0.919 15 D CB 1.812 42.569 40.800 -0.071 0.000 1.366 15 D HN 0.342 nan 8.370 nan 0.000 0.490 16 L N 1.363 122.606 121.223 0.033 0.000 2.043 16 L HA -0.127 4.213 4.340 0.000 0.000 0.212 16 L C 2.089 178.961 176.870 0.003 0.000 1.075 16 L CA 1.469 56.360 54.840 0.085 0.000 0.752 16 L CB -0.197 41.941 42.059 0.132 0.000 0.891 16 L HN 0.518 nan 8.230 nan 0.000 0.432 17 K N -0.905 119.487 120.400 -0.013 0.000 2.443 17 K HA 0.207 4.527 4.320 0.000 0.000 0.200 17 K C 0.757 177.335 176.600 -0.037 0.000 1.278 17 K CA 0.354 56.629 56.287 -0.019 0.000 0.925 17 K CB 0.460 32.960 32.500 -0.000 0.000 1.225 17 K HN 0.078 nan 8.250 nan 0.000 0.514 18 A N 1.937 124.732 122.820 -0.042 0.000 2.351 18 A HA 0.311 4.631 4.320 0.000 0.000 0.257 18 A C -0.897 176.640 177.584 -0.079 0.000 1.087 18 A CA -0.268 51.740 52.037 -0.048 0.000 0.798 18 A CB 0.364 19.341 19.000 -0.038 0.000 1.033 18 A HN 0.302 nan 8.150 nan 0.000 0.488 19 K N 2.008 122.367 120.400 -0.069 0.000 2.268 19 K HA 0.259 4.579 4.320 0.000 0.000 0.276 19 K C 0.020 176.564 176.600 -0.093 0.000 1.080 19 K CA -0.333 55.901 56.287 -0.089 0.000 0.910 19 K CB 1.287 33.755 32.500 -0.055 0.000 1.163 19 K HN 0.647 nan 8.250 nan 0.000 0.465 20 K N 0.970 121.289 120.400 -0.136 0.000 3.908 20 K HA 0.185 4.505 4.320 0.000 0.000 0.232 20 K C 1.500 178.010 176.600 -0.150 0.000 1.059 20 K CA -0.431 55.776 56.287 -0.133 0.000 1.818 20 K CB -0.088 32.324 32.500 -0.147 0.000 2.817 20 K HN 0.070 nan 8.250 nan 0.000 0.754 21 V N 1.177 120.975 119.914 -0.193 0.000 2.346 21 V HA -0.033 4.087 4.120 0.000 0.000 0.244 21 V C 1.270 177.225 176.094 -0.232 0.000 1.037 21 V CA 1.538 63.733 62.300 -0.176 0.000 1.029 21 V CB -0.262 31.467 31.823 -0.157 0.000 0.663 21 V HN 0.671 nan 8.190 nan 0.000 0.454 22 G N 0.325 108.855 108.800 -0.449 0.000 2.491 22 G HA2 0.530 4.490 3.960 0.000 0.000 0.327 22 G HA3 0.530 4.490 3.960 0.000 0.000 0.327 22 G C -2.754 171.914 174.900 -0.387 0.000 1.189 22 G CA -1.251 43.535 45.100 -0.524 0.000 0.956 22 G HN 0.172 nan 8.290 nan 0.000 0.491 23 P HA 0.229 nan 4.420 nan 0.000 0.268 23 P C 0.080 177.179 177.300 -0.336 0.000 1.208 23 P CA 0.021 62.792 63.100 -0.548 0.000 0.777 23 P CB 0.759 31.544 31.700 -1.525 0.000 0.875 24 A N 2.832 125.470 122.820 -0.303 0.000 2.511 24 A HA 0.016 4.336 4.320 0.000 0.000 0.242 24 A C 1.183 178.641 177.584 -0.209 0.000 1.069 24 A CA -0.033 51.858 52.037 -0.243 0.000 0.763 24 A CB -0.756 18.161 19.000 -0.139 0.000 1.001 24 A HN 0.623 nan 8.150 nan 0.000 0.498 25 Y N 1.989 122.214 120.300 -0.125 0.000 2.151 25 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 25 Y C 2.659 178.454 175.900 -0.174 0.000 1.166 25 Y CA 1.305 59.285 58.100 -0.200 0.000 1.163 25 Y CB -0.209 38.080 38.460 -0.286 0.000 0.974 25 Y HN 0.769 nan 8.280 nan 0.000 0.511 26 A N 0.198 123.031 122.820 0.021 0.000 1.940 26 A HA -0.226 4.094 4.320 0.000 0.000 0.219 26 A C 1.755 179.351 177.584 0.019 0.000 1.176 26 A CA 2.128 54.161 52.037 -0.006 0.000 0.631 26 A CB -0.573 18.421 19.000 -0.010 0.000 0.814 26 A HN 0.392 nan 8.150 nan 0.000 0.446 27 D N -0.388 120.018 120.400 0.010 0.000 2.123 27 D HA -0.065 4.575 4.640 0.000 0.000 0.200 27 D C 2.136 178.551 176.300 0.191 0.000 0.976 27 D CA 1.318 55.363 54.000 0.074 0.000 0.831 27 D CB -0.405 40.406 40.800 0.019 0.000 0.974 27 D HN 0.231 nan 8.370 nan 0.000 0.469 28 V N 1.863 121.841 119.914 0.107 0.000 2.255 28 V HA -0.269 3.851 4.120 0.000 0.000 0.247 28 V C 2.637 178.917 176.094 0.311 0.000 1.051 28 V CA 1.930 64.431 62.300 0.335 0.000 1.018 28 V CB -0.931 31.051 31.823 0.264 0.000 0.641 28 V HN 0.170 nan 8.190 nan 0.000 0.445 29 A N -0.399 122.509 122.820 0.147 0.000 1.892 29 A HA -0.321 3.999 4.320 0.000 0.000 0.218 29 A C 2.299 179.934 177.584 0.085 0.000 1.188 29 A CA 2.458 54.548 52.037 0.087 0.000 0.631 29 A CB -0.557 18.434 19.000 -0.015 0.000 0.822 29 A HN 0.536 nan 8.150 nan 0.000 0.447 30 K N -0.548 119.892 120.400 0.067 0.000 2.032 30 K HA -0.178 4.142 4.320 0.000 0.000 0.209 30 K C 2.247 178.844 176.600 -0.005 0.000 1.048 30 K CA 1.894 58.202 56.287 0.035 0.000 0.927 30 K CB -0.155 32.369 32.500 0.041 0.000 0.712 30 K HN 0.514 nan 8.250 nan 0.000 0.441 31 K N -0.358 120.022 120.400 -0.033 0.000 2.057 31 K HA -0.166 4.154 4.320 0.000 0.000 0.207 31 K C 1.098 177.462 176.600 -0.393 0.000 1.049 31 K CA 1.602 57.711 56.287 -0.297 0.000 0.931 31 K CB 0.043 32.235 32.500 -0.514 0.000 0.714 31 K HN 0.239 nan 8.250 nan 0.000 0.440 32 Y N -0.216 120.124 120.300 0.068 0.000 2.467 32 Y HA 0.354 4.904 4.550 0.000 0.000 0.250 32 Y C 0.303 176.213 175.900 0.017 0.000 1.155 32 Y CA -0.560 57.560 58.100 0.033 0.000 1.249 32 Y CB 0.613 39.119 38.460 0.077 0.000 1.146 32 Y HN -0.005 nan 8.280 nan 0.000 0.524 33 A N 0.981 123.866 122.820 0.107 0.000 2.537 33 A HA 0.361 4.681 4.320 0.000 0.000 0.260 33 A C 1.589 179.199 177.584 0.043 0.000 1.082 33 A CA 1.074 53.147 52.037 0.060 0.000 0.765 33 A CB -1.002 18.015 19.000 0.028 0.000 1.019 33 A HN 0.933 nan 8.150 nan 0.000 0.507 34 G N 2.381 111.206 108.800 0.042 0.000 2.176 34 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 34 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 34 G C 0.379 175.297 174.900 0.030 0.000 0.979 34 G CA 0.236 45.352 45.100 0.027 0.000 0.641 34 G HN 0.831 nan 8.290 nan 0.000 0.530 35 R N 0.899 121.430 120.500 0.052 0.000 2.267 35 R HA 0.347 4.687 4.340 0.000 0.000 0.319 35 R C 0.578 176.901 176.300 0.039 0.000 1.067 35 R CA -0.165 55.964 56.100 0.047 0.000 0.936 35 R CB 0.785 31.137 30.300 0.087 0.000 1.006 35 R HN 0.327 nan 8.270 nan 0.000 0.452 36 K N 1.560 121.973 120.400 0.023 0.000 2.168 36 K HA 0.007 4.327 4.320 0.000 0.000 0.258 36 K C 0.091 176.705 176.600 0.023 0.000 1.010 36 K CA -0.244 56.056 56.287 0.022 0.000 0.929 36 K CB 0.546 33.055 32.500 0.014 0.000 0.998 36 K HN 0.545 nan 8.250 nan 0.000 0.479 37 D N -0.399 120.018 120.400 0.027 0.000 3.079 37 D HA -0.234 4.406 4.640 0.000 0.000 0.214 37 D C 0.854 177.186 176.300 0.053 0.000 1.145 37 D CA 1.150 55.172 54.000 0.037 0.000 0.958 37 D CB -1.303 39.520 40.800 0.037 0.000 1.117 37 D HN 0.666 nan 8.370 nan 0.000 0.416 38 A N 0.404 123.252 122.820 0.047 0.000 1.917 38 A HA -0.159 4.161 4.320 0.000 0.000 0.219 38 A C 2.482 180.093 177.584 0.045 0.000 1.182 38 A CA 2.105 54.172 52.037 0.050 0.000 0.633 38 A CB -0.449 18.598 19.000 0.078 0.000 0.819 38 A HN 0.266 nan 8.150 nan 0.000 0.448 39 V N 0.478 120.411 119.914 0.033 0.000 2.261 39 V HA -0.243 3.877 4.120 0.000 0.000 0.246 39 V C 2.242 178.340 176.094 0.006 0.000 1.047 39 V CA 2.351 64.659 62.300 0.014 0.000 1.015 39 V CB -0.800 31.031 31.823 0.012 0.000 0.642 39 V HN 0.509 nan 8.190 nan 0.000 0.446 40 D N -1.197 119.217 120.400 0.023 0.000 2.117 40 D HA -0.199 4.442 4.640 0.000 0.000 0.197 40 D C 1.894 178.200 176.300 0.009 0.000 0.987 40 D CA 1.620 55.629 54.000 0.015 0.000 0.829 40 D CB -0.342 40.475 40.800 0.028 0.000 0.961 40 D HN 0.576 nan 8.370 nan 0.000 0.460 41 Y N 1.509 121.764 120.300 -0.076 0.000 2.070 41 Y HA -0.205 4.345 4.550 0.000 0.000 0.280 41 Y C 2.238 178.058 175.900 -0.134 0.000 1.148 41 Y CA 1.576 59.611 58.100 -0.109 0.000 1.125 41 Y CB -0.522 37.844 38.460 -0.156 0.000 0.975 41 Y HN -0.095 nan 8.280 nan 0.000 0.492 42 L N -0.163 120.947 121.223 -0.188 0.000 2.131 42 L HA -0.195 4.145 4.340 0.000 0.000 0.210 42 L C 2.795 179.546 176.870 -0.197 0.000 1.092 42 L CA 0.951 55.637 54.840 -0.257 0.000 0.759 42 L CB -1.032 40.956 42.059 -0.119 0.000 0.903 42 L HN 0.396 nan 8.230 nan 0.000 0.435 43 A N 0.645 123.388 122.820 -0.128 0.000 1.883 43 A HA -0.173 4.147 4.320 0.000 0.000 0.217 43 A C 2.438 179.953 177.584 -0.115 0.000 1.186 43 A CA 1.893 53.875 52.037 -0.092 0.000 0.624 43 A CB -1.345 17.622 19.000 -0.055 0.000 0.822 43 A HN 0.435 nan 8.150 nan 0.000 0.444 44 G N -0.358 108.349 108.800 -0.155 0.000 2.469 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 44 G C 1.607 176.402 174.900 -0.175 0.000 1.150 44 G CA 1.236 46.243 45.100 -0.155 0.000 0.763 44 G HN 0.413 nan 8.290 nan 0.000 0.561 45 K N 0.297 120.530 120.400 -0.277 0.000 2.155 45 K HA 0.137 4.457 4.320 0.000 0.000 0.203 45 K C 2.436 178.982 176.600 -0.089 0.000 1.052 45 K CA 0.425 56.585 56.287 -0.212 0.000 0.948 45 K CB -0.422 31.894 32.500 -0.306 0.000 0.728 45 K HN 0.431 nan 8.250 nan 0.000 0.448 46 I N 0.889 121.409 120.570 -0.085 0.000 2.252 46 I HA -0.271 3.899 4.170 0.000 0.000 0.245 46 I C 2.085 178.191 176.117 -0.018 0.000 1.102 46 I CA 1.301 62.582 61.300 -0.030 0.000 1.385 46 I CB -0.127 37.852 38.000 -0.035 0.000 1.064 46 I HN 0.120 nan 8.210 nan 0.000 0.414 47 K N 0.869 121.248 120.400 -0.035 0.000 2.031 47 K HA -0.101 4.219 4.320 0.000 0.000 0.205 47 K C 1.942 178.533 176.600 -0.015 0.000 1.049 47 K CA 1.234 57.507 56.287 -0.023 0.000 0.939 47 K CB 0.007 32.489 32.500 -0.030 0.000 0.717 47 K HN 0.231 nan 8.250 nan 0.000 0.438 48 K N -0.187 120.198 120.400 -0.025 0.000 2.352 48 K HA 0.124 4.445 4.320 0.000 0.000 0.194 48 K C 0.745 177.345 176.600 -0.001 0.000 1.038 48 K CA 0.345 56.623 56.287 -0.015 0.000 1.023 48 K CB 0.911 33.395 32.500 -0.026 0.000 0.840 48 K HN 0.292 nan 8.250 nan 0.000 0.519 49 G N 0.919 109.721 108.800 0.003 0.000 2.645 49 G HA2 -0.033 3.927 3.960 0.000 0.000 0.246 49 G HA3 -0.033 3.927 3.960 0.000 0.000 0.246 49 G C 0.137 175.056 174.900 0.031 0.000 1.322 49 G CA -0.559 44.559 45.100 0.030 0.000 0.898 49 G HN 0.619 nan 8.290 nan 0.000 0.573 50 G N -2.699 106.136 108.800 0.057 0.000 2.359 50 G HA2 0.732 4.692 3.960 0.000 0.000 0.293 50 G HA3 0.732 4.692 3.960 0.000 0.000 0.293 50 G C -0.410 174.548 174.900 0.096 0.000 1.300 50 G CA 0.929 46.070 45.100 0.068 0.000 0.888 50 G HN 2.833 nan 8.290 nan 0.000 0.541 51 S N -2.540 113.222 115.700 0.103 0.000 2.656 51 S HA 0.847 5.317 4.470 0.000 0.000 0.273 51 S C 0.849 175.518 174.600 0.116 0.000 1.168 51 S CA 0.598 58.868 58.200 0.116 0.000 0.817 51 S CB 1.381 64.631 63.200 0.083 0.000 1.146 51 S HN 2.914 nan 8.310 nan 0.000 0.475 52 G N -0.691 108.176 108.800 0.112 0.000 2.195 52 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 52 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 52 G C 0.630 175.562 174.900 0.053 0.000 0.984 52 G CA 0.313 45.457 45.100 0.074 0.000 0.633 52 G HN 1.281 nan 8.290 nan 0.000 0.525 53 V N -1.803 118.167 119.914 0.093 0.000 2.725 53 V HA 0.178 4.298 4.120 0.000 0.000 0.247 53 V C 1.904 177.838 176.094 -0.268 0.000 1.058 53 V CA 2.233 64.491 62.300 -0.069 0.000 1.080 53 V CB -0.355 31.486 31.823 0.029 0.000 0.713 53 V HN 0.554 nan 8.190 nan 0.000 0.465 54 W N -0.803 120.544 121.300 0.078 0.000 2.661 54 W HA 0.610 5.270 4.660 0.000 0.000 0.288 54 W C 0.806 177.347 176.519 0.038 0.000 1.014 54 W CA 0.637 58.017 57.345 0.059 0.000 1.396 54 W CB 0.820 30.328 29.460 0.079 0.000 0.963 54 W HN 0.231 nan 8.180 nan 0.000 0.584 55 G N -0.313 108.629 108.800 0.236 0.000 2.430 55 G HA2 0.302 4.262 3.960 0.000 0.000 0.300 55 G HA3 0.302 4.262 3.960 0.000 0.000 0.300 55 G C 0.028 174.991 174.900 0.104 0.000 1.330 55 G CA 0.051 45.236 45.100 0.141 0.000 0.813 55 G HN -0.112 nan 8.290 nan 0.000 0.487 56 S N -1.333 114.410 115.700 0.071 0.000 2.556 56 S HA 0.271 4.741 4.470 0.000 0.000 0.216 56 S C 0.639 175.271 174.600 0.053 0.000 0.970 56 S CA 0.052 58.285 58.200 0.057 0.000 0.912 56 S CB 0.297 63.521 63.200 0.040 0.000 0.790 56 S HN 0.676 nan 8.310 nan 0.000 0.504 57 V N 4.306 124.253 119.914 0.055 0.000 2.455 57 V HA 0.319 4.439 4.120 0.000 0.000 0.273 57 V C -2.281 173.845 176.094 0.054 0.000 1.045 57 V CA -1.649 60.676 62.300 0.042 0.000 0.976 57 V CB 0.316 32.153 31.823 0.023 0.000 0.993 57 V HN 0.273 nan 8.190 nan 0.000 0.475 58 P HA 0.259 nan 4.420 nan 0.000 0.280 58 P C -0.323 177.006 177.300 0.047 0.000 1.244 58 P CA -0.486 62.645 63.100 0.053 0.000 0.784 58 P CB 0.554 32.278 31.700 0.040 0.000 0.913 59 M N 5.417 125.056 119.600 0.066 0.000 2.200 59 M HA 0.294 4.774 4.480 0.000 0.000 0.355 59 M C -2.374 173.956 176.300 0.051 0.000 1.283 59 M CA -1.775 53.564 55.300 0.064 0.000 1.124 59 M CB 0.685 33.347 32.600 0.104 0.000 1.625 59 M HN 0.163 nan 8.290 nan 0.000 0.463 60 P HA 0.322 nan 4.420 nan 0.000 0.274 60 P C -2.695 174.625 177.300 0.033 0.000 1.246 60 P CA -1.002 62.116 63.100 0.031 0.000 0.795 60 P CB -0.295 31.419 31.700 0.024 0.000 1.006 61 P HA 0.082 nan 4.420 nan 0.000 0.272 61 P C -0.812 176.500 177.300 0.019 0.000 1.230 61 P CA 0.172 63.282 63.100 0.017 0.000 0.788 61 P CB 0.552 32.258 31.700 0.010 0.000 0.949 62 Q N 0.982 120.792 119.800 0.016 0.000 2.377 62 Q HA 0.242 4.582 4.340 0.000 0.000 0.271 62 Q C -0.286 175.720 176.000 0.009 0.000 1.077 62 Q CA -0.757 55.057 55.803 0.019 0.000 0.820 62 Q CB 1.251 30.006 28.738 0.027 0.000 1.347 62 Q HN 0.332 nan 8.270 nan 0.000 0.444 63 N N 1.289 119.994 118.700 0.009 0.000 3.103 63 N HA 0.156 4.896 4.740 0.000 0.000 0.305 63 N C -1.059 174.451 175.510 -0.001 0.000 1.232 63 N CA 0.002 53.054 53.050 0.003 0.000 1.190 63 N CB -0.209 38.279 38.487 0.003 0.000 1.461 63 N HN 0.378 nan 8.380 nan 0.000 0.538 64 V N -0.822 119.090 119.914 -0.003 0.000 2.789 64 V HA 0.691 4.811 4.120 0.000 0.000 0.311 64 V C 0.574 176.662 176.094 -0.010 0.000 1.073 64 V CA -0.935 61.361 62.300 -0.007 0.000 0.921 64 V CB 1.008 32.827 31.823 -0.008 0.000 1.009 64 V HN 0.331 nan 8.190 nan 0.000 0.426 65 T N -0.653 113.894 114.554 -0.011 0.000 2.754 65 T HA 0.227 4.577 4.350 0.000 0.000 0.286 65 T C 0.738 175.430 174.700 -0.013 0.000 0.997 65 T CA 0.890 62.983 62.100 -0.011 0.000 0.982 65 T CB 0.949 69.810 68.868 -0.012 0.000 1.027 65 T HN 0.927 nan 8.240 nan 0.000 0.529 66 D N 0.276 120.668 120.400 -0.013 0.000 2.144 66 D HA -0.019 4.621 4.640 0.000 0.000 0.200 66 D C 2.247 178.538 176.300 -0.014 0.000 0.978 66 D CA 1.384 55.375 54.000 -0.014 0.000 0.833 66 D CB -0.501 40.292 40.800 -0.012 0.000 0.961 66 D HN 0.685 nan 8.370 nan 0.000 0.470 67 A N 0.385 123.198 122.820 -0.012 0.000 1.877 67 A HA -0.188 4.132 4.320 0.000 0.000 0.216 67 A C 2.108 179.684 177.584 -0.013 0.000 1.186 67 A CA 1.635 53.665 52.037 -0.011 0.000 0.620 67 A CB -0.690 18.303 19.000 -0.011 0.000 0.822 67 A HN 0.300 nan 8.150 nan 0.000 0.443 68 E N -0.323 119.867 120.200 -0.016 0.000 2.077 68 E HA -0.111 4.239 4.350 0.000 0.000 0.193 68 E C 2.299 178.889 176.600 -0.017 0.000 0.989 68 E CA 0.951 57.339 56.400 -0.020 0.000 0.800 68 E CB -0.284 29.403 29.700 -0.022 0.000 0.746 68 E HN 0.625 nan 8.360 nan 0.000 0.452 69 A N 1.671 124.481 122.820 -0.017 0.000 1.902 69 A HA -0.217 4.103 4.320 0.000 0.000 0.217 69 A C 1.944 179.516 177.584 -0.020 0.000 1.181 69 A CA 1.346 53.371 52.037 -0.021 0.000 0.623 69 A CB -0.234 18.749 19.000 -0.028 0.000 0.818 69 A HN 0.029 nan 8.150 nan 0.000 0.443 70 K N -0.476 119.915 120.400 -0.015 0.000 2.057 70 K HA -0.155 4.165 4.320 0.000 0.000 0.206 70 K C 2.253 178.855 176.600 0.004 0.000 1.050 70 K CA 1.490 57.772 56.287 -0.009 0.000 0.935 70 K CB -0.284 32.212 32.500 -0.006 0.000 0.715 70 K HN 0.639 nan 8.250 nan 0.000 0.439 71 Q N 0.829 120.631 119.800 0.004 0.000 2.061 71 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 71 Q C 2.294 178.322 176.000 0.047 0.000 0.984 71 Q CA 1.301 57.114 55.803 0.016 0.000 0.846 71 Q CB -0.202 28.532 28.738 -0.007 0.000 0.902 71 Q HN 0.257 nan 8.270 nan 0.000 0.421 72 L N -0.006 121.234 121.223 0.027 0.000 2.056 72 L HA -0.183 4.157 4.340 0.000 0.000 0.207 72 L C 2.508 179.405 176.870 0.046 0.000 1.078 72 L CA 0.890 55.764 54.840 0.057 0.000 0.749 72 L CB -0.583 41.482 42.059 0.009 0.000 0.901 72 L HN 0.228 nan 8.230 nan 0.000 0.433 73 A N -0.333 122.487 122.820 -0.001 0.000 1.883 73 A HA -0.280 4.040 4.320 0.000 0.000 0.217 73 A C 2.223 179.799 177.584 -0.014 0.000 1.186 73 A CA 1.796 53.817 52.037 -0.027 0.000 0.624 73 A CB -0.539 18.443 19.000 -0.030 0.000 0.822 73 A HN 0.471 nan 8.150 nan 0.000 0.444 74 Q N -2.205 117.608 119.800 0.021 0.000 2.084 74 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 74 Q C 1.911 177.935 176.000 0.041 0.000 0.978 74 Q CA 1.657 57.477 55.803 0.028 0.000 0.844 74 Q CB -0.278 28.485 28.738 0.043 0.000 0.898 74 Q HN 0.890 nan 8.270 nan 0.000 0.426 75 W N 1.342 122.586 121.300 -0.093 0.000 2.355 75 W HA -0.161 4.499 4.660 0.000 0.000 0.309 75 W C 1.554 177.985 176.519 -0.147 0.000 1.206 75 W CA 1.281 58.559 57.345 -0.111 0.000 1.284 75 W CB -0.281 29.100 29.460 -0.131 0.000 1.145 75 W HN 0.010 nan 8.180 nan 0.000 0.502 76 I N 0.514 120.831 120.570 -0.422 0.000 2.208 76 I HA -0.365 3.805 4.170 0.000 0.000 0.245 76 I C 2.422 178.305 176.117 -0.390 0.000 1.097 76 I CA 1.547 62.451 61.300 -0.660 0.000 1.363 76 I CB -0.828 36.874 38.000 -0.496 0.000 1.051 76 I HN -0.012 nan 8.210 nan 0.000 0.413 77 L N 0.461 121.566 121.223 -0.197 0.000 2.187 77 L HA -0.191 4.149 4.340 0.000 0.000 0.213 77 L C 2.541 179.340 176.870 -0.119 0.000 1.100 77 L CA 1.499 56.285 54.840 -0.090 0.000 0.765 77 L CB -0.576 41.469 42.059 -0.024 0.000 0.904 77 L HN 0.380 nan 8.230 nan 0.000 0.437 78 S N -0.801 114.784 115.700 -0.193 0.000 2.603 78 S HA 0.057 4.527 4.470 0.000 0.000 0.220 78 S C 1.045 175.531 174.600 -0.191 0.000 0.967 78 S CA -0.127 57.982 58.200 -0.151 0.000 0.920 78 S CB -0.229 62.905 63.200 -0.109 0.000 0.773 78 S HN 0.181 nan 8.310 nan 0.000 0.529 79 I N 3.669 124.072 120.570 -0.278 0.000 2.270 79 I HA 0.351 4.521 4.170 0.000 0.000 0.294 79 I C 0.291 176.343 176.117 -0.109 0.000 1.164 79 I CA 0.162 61.321 61.300 -0.235 0.000 1.680 79 I CB -1.745 36.047 38.000 -0.347 0.000 1.494 79 I HN 0.512 nan 8.210 nan 0.000 0.767 80 K N 0.000 120.358 120.400 -0.071 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 80 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543