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 2d0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEALAKAKGC MACHAIDKKL VGPSYKDVAK KYTEADVPKL VEKVKKGGAG DATA SEQUENCE VWGPVPMPPH PQVAEADIEK IVRWVLTLK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 175.497 176.300 -1.338 0.000 2.045 1 D CA 0.000 53.466 54.000 -0.889 0.000 0.868 1 D CB 0.000 40.481 40.800 -0.532 0.000 0.688 2 E N -0.463 118.799 120.200 -1.564 0.000 2.106 2 E HA -0.150 4.211 4.350 0.018 0.000 0.192 2 E C 1.901 178.204 176.600 -0.495 0.000 0.984 2 E CA 1.311 57.026 56.400 -1.143 0.000 0.806 2 E CB -0.203 29.137 29.700 -0.600 0.000 0.750 2 E HN 0.456 nan 8.360 nan 0.000 0.458 3 A N 1.296 123.896 122.820 -0.366 0.000 1.930 3 A HA -0.105 4.226 4.320 0.018 0.000 0.217 3 A C 2.178 179.656 177.584 -0.176 0.000 1.175 3 A CA 0.647 52.561 52.037 -0.204 0.000 0.627 3 A CB -0.518 18.388 19.000 -0.157 0.000 0.815 3 A HN 0.385 nan 8.150 nan 0.000 0.443 4 L N -0.684 120.407 121.223 -0.221 0.000 2.056 4 L HA -0.164 4.187 4.340 0.018 0.000 0.207 4 L C 2.916 179.711 176.870 -0.125 0.000 1.078 4 L CA 1.516 56.261 54.840 -0.157 0.000 0.749 4 L CB -0.605 41.355 42.059 -0.165 0.000 0.901 4 L HN 0.445 nan 8.230 nan 0.000 0.433 5 A N 0.468 123.186 122.820 -0.170 0.000 1.883 5 A HA -0.308 4.023 4.320 0.018 0.000 0.217 5 A C 2.239 179.826 177.584 0.006 0.000 1.186 5 A CA 2.257 54.258 52.037 -0.060 0.000 0.624 5 A CB -0.493 18.494 19.000 -0.022 0.000 0.822 5 A HN 0.427 nan 8.150 nan 0.000 0.444 6 K N 0.132 120.518 120.400 -0.022 0.000 2.057 6 K HA 0.070 4.401 4.320 0.018 0.000 0.206 6 K C 1.904 178.505 176.600 0.002 0.000 1.050 6 K CA 1.661 57.955 56.287 0.011 0.000 0.935 6 K CB -0.535 31.962 32.500 -0.005 0.000 0.715 6 K HN 0.287 nan 8.250 nan 0.000 0.439 7 A N 0.760 123.565 122.820 -0.024 0.000 2.019 7 A HA -0.083 4.247 4.320 0.018 0.000 0.219 7 A C 1.317 178.902 177.584 0.002 0.000 1.164 7 A CA 1.363 53.391 52.037 -0.016 0.000 0.644 7 A CB -0.303 18.677 19.000 -0.033 0.000 0.805 7 A HN 0.196 nan 8.150 nan 0.000 0.449 8 K N -0.997 119.405 120.400 0.004 0.000 2.437 8 K HA 0.225 4.556 4.320 0.018 0.000 0.198 8 K C 1.091 177.730 176.600 0.065 0.000 1.024 8 K CA 0.585 56.886 56.287 0.023 0.000 1.148 8 K CB -0.296 32.199 32.500 -0.009 0.000 0.860 8 K HN 0.714 nan 8.250 nan 0.000 0.515 9 G N 0.734 109.575 108.800 0.068 0.000 2.184 9 G HA2 -0.354 3.617 3.960 0.018 0.000 0.264 9 G HA3 -0.354 3.617 3.960 0.018 0.000 0.264 9 G C 1.285 176.262 174.900 0.129 0.000 0.975 9 G CA 0.464 45.620 45.100 0.093 0.000 0.642 9 G HN 0.354 nan 8.290 nan 0.000 0.536 10 C N 1.064 120.452 119.300 0.146 0.000 2.413 10 C HA -0.016 4.455 4.460 0.018 0.000 0.277 10 C C 2.676 177.812 174.990 0.243 0.000 1.265 10 C CA 1.586 60.741 59.018 0.228 0.000 1.752 10 C CB -0.710 27.180 27.740 0.249 0.000 1.998 10 C HN 0.605 nan 8.230 nan 0.000 0.489 11 M N 0.863 120.568 119.600 0.175 0.000 2.568 11 M HA 0.154 4.645 4.480 0.018 0.000 0.226 11 M C 1.974 178.313 176.300 0.065 0.000 1.148 11 M CA 0.537 55.919 55.300 0.138 0.000 1.007 11 M CB -1.353 31.327 32.600 0.133 0.000 1.651 11 M HN 0.394 nan 8.290 nan 0.000 0.488 12 A N -0.174 122.680 122.820 0.056 0.000 1.930 12 A HA -0.066 4.265 4.320 0.018 0.000 0.215 12 A C 2.083 179.647 177.584 -0.033 0.000 1.176 12 A CA 1.153 53.199 52.037 0.015 0.000 0.632 12 A CB -0.460 18.553 19.000 0.022 0.000 0.819 12 A HN 0.590 nan 8.150 nan 0.000 0.445 13 C N -0.933 118.330 119.300 -0.062 0.000 3.070 13 C HA 0.370 4.841 4.460 0.018 0.000 0.280 13 C C 0.344 175.082 174.990 -0.419 0.000 1.264 13 C CA -0.496 58.387 59.018 -0.225 0.000 1.690 13 C CB -0.972 26.608 27.740 -0.267 0.000 2.049 13 C HN 0.513 nan 8.230 nan 0.000 0.636 14 H N -0.304 118.659 119.070 -0.178 0.000 2.806 14 H HA 0.642 5.211 4.556 0.021 0.000 0.367 14 H C -0.544 174.564 175.328 -0.367 0.000 1.136 14 H CA 0.113 55.918 56.048 -0.405 0.000 1.178 14 H CB 1.922 31.237 29.762 -0.744 0.000 1.718 14 H HN 0.249 nan 8.280 nan 0.000 0.540 15 A N 2.152 124.815 122.820 -0.262 0.000 2.430 15 A HA 0.470 4.801 4.320 0.018 0.000 0.300 15 A C 0.974 178.469 177.584 -0.149 0.000 1.124 15 A CA -0.705 51.252 52.037 -0.134 0.000 0.766 15 A CB 0.996 19.960 19.000 -0.060 0.000 1.328 15 A HN 0.688 nan 8.150 nan 0.000 0.424 16 I N -0.228 120.375 120.570 0.057 0.000 2.099 16 I HA -0.229 3.952 4.170 0.018 0.000 0.239 16 I C 1.286 177.416 176.117 0.022 0.000 1.066 16 I CA 2.420 63.789 61.300 0.115 0.000 1.324 16 I CB -0.290 37.810 38.000 0.168 0.000 1.037 16 I HN 0.863 nan 8.210 nan 0.000 0.401 17 D N 0.108 120.515 120.400 0.011 0.000 2.395 17 D HA 0.084 4.735 4.640 0.018 0.000 0.213 17 D C 0.185 176.474 176.300 -0.018 0.000 1.110 17 D CA -0.210 53.789 54.000 -0.002 0.000 0.835 17 D CB 0.149 40.958 40.800 0.014 0.000 0.965 17 D HN 0.341 nan 8.370 nan 0.000 0.505 18 K N 0.179 120.556 120.400 -0.039 0.000 2.533 18 K HA 0.469 4.799 4.320 0.018 0.000 0.272 18 K C -1.156 175.398 176.600 -0.078 0.000 0.985 18 K CA -1.100 55.161 56.287 -0.045 0.000 0.876 18 K CB 1.568 34.050 32.500 -0.030 0.000 1.452 18 K HN -0.067 nan 8.250 nan 0.000 0.439 19 K N 1.486 121.843 120.400 -0.071 0.000 2.174 19 K HA 0.505 4.836 4.320 0.018 0.000 0.275 19 K C -0.162 176.381 176.600 -0.094 0.000 1.015 19 K CA -0.764 55.464 56.287 -0.098 0.000 0.933 19 K CB 1.076 33.530 32.500 -0.077 0.000 1.025 19 K HN 0.528 nan 8.250 nan 0.000 0.463 20 L N 1.134 122.278 121.223 -0.132 0.000 2.961 20 L HA 0.281 4.632 4.340 0.018 0.000 0.229 20 L C 1.487 178.273 176.870 -0.140 0.000 2.040 20 L CA -1.068 53.697 54.840 -0.125 0.000 2.399 20 L CB -0.110 41.862 42.059 -0.145 0.000 2.432 20 L HN 0.414 nan 8.230 nan 0.000 0.587 21 V N 0.224 120.039 119.914 -0.165 0.000 2.287 21 V HA -0.079 4.052 4.120 0.018 0.000 0.248 21 V C 1.104 177.067 176.094 -0.219 0.000 1.053 21 V CA 1.758 63.961 62.300 -0.162 0.000 1.027 21 V CB -1.095 30.635 31.823 -0.154 0.000 0.646 21 V HN 0.718 nan 8.190 nan 0.000 0.447 22 G N 0.031 108.586 108.800 -0.408 0.000 2.521 22 G HA2 0.574 4.545 3.960 0.018 0.000 0.323 22 G HA3 0.574 4.545 3.960 0.018 0.000 0.323 22 G C -2.811 171.870 174.900 -0.365 0.000 1.211 22 G CA -1.313 43.506 45.100 -0.468 0.000 0.979 22 G HN 0.219 nan 8.290 nan 0.000 0.490 23 P HA 0.132 nan 4.420 nan 0.000 0.272 23 P C 0.471 177.591 177.300 -0.299 0.000 1.230 23 P CA -0.133 62.646 63.100 -0.534 0.000 0.788 23 P CB 0.989 31.822 31.700 -1.444 0.000 0.949 24 S N 1.218 116.749 115.700 -0.280 0.000 2.579 24 S HA 0.055 4.536 4.470 0.018 0.000 0.275 24 S C 1.034 175.515 174.600 -0.198 0.000 1.345 24 S CA -0.094 57.970 58.200 -0.226 0.000 1.031 24 S CB -0.229 62.897 63.200 -0.124 0.000 0.892 24 S HN 0.425 nan 8.310 nan 0.000 0.529 25 Y N 1.200 121.430 120.300 -0.117 0.000 2.352 25 Y HA -0.039 4.526 4.550 0.025 0.000 0.292 25 Y C 2.541 178.347 175.900 -0.155 0.000 1.136 25 Y CA 0.796 58.787 58.100 -0.182 0.000 1.227 25 Y CB -0.075 38.242 38.460 -0.239 0.000 0.991 25 Y HN 0.669 nan 8.280 nan 0.000 0.545 26 K N -0.021 120.397 120.400 0.030 0.000 2.148 26 K HA -0.166 4.165 4.320 0.018 0.000 0.204 26 K C 1.185 177.804 176.600 0.031 0.000 1.050 26 K CA 1.485 57.774 56.287 0.004 0.000 0.942 26 K CB -0.082 32.417 32.500 -0.002 0.000 0.724 26 K HN 0.223 nan 8.250 nan 0.000 0.446 27 D N 0.155 120.572 120.400 0.028 0.000 2.183 27 D HA -0.088 4.563 4.640 0.018 0.000 0.203 27 D C 1.806 178.246 176.300 0.234 0.000 0.969 27 D CA 0.581 54.648 54.000 0.112 0.000 0.842 27 D CB 0.091 40.922 40.800 0.053 0.000 0.957 27 D HN -0.109 nan 8.370 nan 0.000 0.484 28 V N 1.075 121.075 119.914 0.144 0.000 2.307 28 V HA -0.206 3.925 4.120 0.018 0.000 0.245 28 V C 2.489 178.764 176.094 0.302 0.000 1.045 28 V CA 1.749 64.248 62.300 0.331 0.000 1.024 28 V CB -0.777 31.177 31.823 0.219 0.000 0.651 28 V HN 0.184 nan 8.190 nan 0.000 0.449 29 A N -0.481 122.417 122.820 0.131 0.000 1.978 29 A HA -0.271 4.060 4.320 0.018 0.000 0.220 29 A C 2.267 179.894 177.584 0.072 0.000 1.170 29 A CA 2.099 54.178 52.037 0.069 0.000 0.636 29 A CB -0.447 18.538 19.000 -0.026 0.000 0.810 29 A HN 0.556 nan 8.150 nan 0.000 0.448 30 K N -0.918 119.527 120.400 0.074 0.000 2.217 30 K HA -0.042 4.289 4.320 0.018 0.000 0.202 30 K C 2.093 178.687 176.600 -0.009 0.000 1.051 30 K CA 1.355 57.665 56.287 0.038 0.000 0.952 30 K CB -0.026 32.504 32.500 0.050 0.000 0.736 30 K HN 0.464 nan 8.250 nan 0.000 0.453 31 K N -0.591 119.792 120.400 -0.028 0.000 2.211 31 K HA 0.013 4.344 4.320 0.018 0.000 0.201 31 K C -0.132 176.179 176.600 -0.482 0.000 1.052 31 K CA 0.717 56.819 56.287 -0.309 0.000 0.973 31 K CB 0.331 32.557 32.500 -0.458 0.000 0.766 31 K HN -0.057 nan 8.250 nan 0.000 0.466 32 Y N -0.631 119.708 120.300 0.065 0.000 2.675 32 Y HA 0.304 4.863 4.550 0.016 0.000 0.328 32 Y C 0.549 176.458 175.900 0.016 0.000 1.092 32 Y CA -0.920 57.202 58.100 0.038 0.000 1.190 32 Y CB 1.653 40.143 38.460 0.051 0.000 1.350 32 Y HN -0.090 nan 8.280 nan 0.000 0.525 33 T N -3.481 111.196 114.554 0.206 0.000 2.742 33 T HA 0.212 4.573 4.350 0.018 0.000 0.282 33 T C 0.557 175.302 174.700 0.075 0.000 1.025 33 T CA -0.735 61.425 62.100 0.100 0.000 1.020 33 T CB 1.392 70.296 68.868 0.060 0.000 1.317 33 T HN 0.690 nan 8.240 nan 0.000 0.538 34 E N 0.347 120.569 120.200 0.037 0.000 2.396 34 E HA -0.119 4.242 4.350 0.018 0.000 0.200 34 E C 1.898 178.511 176.600 0.020 0.000 1.023 34 E CA 1.300 57.711 56.400 0.019 0.000 0.857 34 E CB -0.779 28.927 29.700 0.010 0.000 0.775 34 E HN 0.731 nan 8.360 nan 0.000 0.525 35 A N 1.896 124.736 122.820 0.034 0.000 2.015 35 A HA -0.145 4.186 4.320 0.018 0.000 0.219 35 A C 1.601 179.203 177.584 0.030 0.000 1.163 35 A CA 1.424 53.479 52.037 0.031 0.000 0.646 35 A CB -0.127 18.896 19.000 0.038 0.000 0.806 35 A HN 0.115 nan 8.150 nan 0.000 0.448 36 D N -0.394 120.030 120.400 0.041 0.000 2.328 36 D HA 0.115 4.766 4.640 0.018 0.000 0.221 36 D C 1.641 177.907 176.300 -0.057 0.000 1.072 36 D CA 0.141 54.148 54.000 0.012 0.000 0.850 36 D CB 0.345 41.186 40.800 0.068 0.000 0.922 36 D HN 0.209 nan 8.370 nan 0.000 0.516 37 V N 2.017 121.907 119.914 -0.038 0.000 2.282 37 V HA -0.213 3.918 4.120 0.018 0.000 0.249 37 V C -0.498 175.564 176.094 -0.054 0.000 1.057 37 V CA 1.886 64.154 62.300 -0.054 0.000 1.032 37 V CB -1.314 30.490 31.823 -0.031 0.000 0.645 37 V HN 0.176 nan 8.190 nan 0.000 0.447 38 P HA -0.170 nan 4.420 nan 0.000 0.217 38 P C 1.709 178.989 177.300 -0.033 0.000 1.150 38 P CA 1.422 64.507 63.100 -0.026 0.000 0.832 38 P CB -0.104 31.588 31.700 -0.013 0.000 0.787 39 K N 0.235 120.609 120.400 -0.043 0.000 2.026 39 K HA -0.116 4.215 4.320 0.018 0.000 0.208 39 K C 1.984 178.536 176.600 -0.079 0.000 1.048 39 K CA 1.317 57.575 56.287 -0.049 0.000 0.929 39 K CB -0.683 31.791 32.500 -0.045 0.000 0.713 39 K HN 0.122 nan 8.250 nan 0.000 0.439 40 L N 0.853 121.992 121.223 -0.141 0.000 2.056 40 L HA -0.157 4.194 4.340 0.018 0.000 0.207 40 L C 2.538 179.361 176.870 -0.079 0.000 1.078 40 L CA 0.687 55.431 54.840 -0.159 0.000 0.749 40 L CB -0.413 41.501 42.059 -0.243 0.000 0.901 40 L HN -0.017 nan 8.230 nan 0.000 0.433 41 V N -0.207 119.669 119.914 -0.063 0.000 2.332 41 V HA -0.296 3.835 4.120 0.018 0.000 0.248 41 V C 2.525 178.612 176.094 -0.012 0.000 1.055 41 V CA 1.847 64.124 62.300 -0.038 0.000 1.038 41 V CB -0.416 31.389 31.823 -0.031 0.000 0.651 41 V HN 0.381 nan 8.190 nan 0.000 0.450 42 E N 0.075 120.270 120.200 -0.008 0.000 2.077 42 E HA -0.220 4.141 4.350 0.018 0.000 0.193 42 E C 2.107 178.724 176.600 0.029 0.000 0.989 42 E CA 1.265 57.672 56.400 0.011 0.000 0.800 42 E CB -0.341 29.364 29.700 0.008 0.000 0.746 42 E HN 0.462 nan 8.360 nan 0.000 0.452 43 K N -0.071 120.344 120.400 0.024 0.000 2.063 43 K HA -0.086 4.245 4.320 0.018 0.000 0.208 43 K C 1.836 178.487 176.600 0.086 0.000 1.048 43 K CA 1.264 57.583 56.287 0.052 0.000 0.928 43 K CB -0.502 32.025 32.500 0.045 0.000 0.713 43 K HN 0.054 nan 8.250 nan 0.000 0.442 44 V N 1.201 121.156 119.914 0.069 0.000 2.307 44 V HA -0.181 3.950 4.120 0.018 0.000 0.245 44 V C 2.504 178.717 176.094 0.198 0.000 1.045 44 V CA 1.989 64.354 62.300 0.110 0.000 1.024 44 V CB -0.522 31.293 31.823 -0.014 0.000 0.651 44 V HN 0.410 nan 8.190 nan 0.000 0.449 45 K N 0.546 121.013 120.400 0.111 0.000 1.991 45 K HA -0.234 4.097 4.320 0.018 0.000 0.212 45 K C 2.205 178.870 176.600 0.109 0.000 1.049 45 K CA 1.962 58.319 56.287 0.116 0.000 0.932 45 K CB -0.148 32.388 32.500 0.060 0.000 0.717 45 K HN 0.300 nan 8.250 nan 0.000 0.441 46 K N -0.409 120.037 120.400 0.077 0.000 2.365 46 K HA 0.040 4.371 4.320 0.018 0.000 0.197 46 K C 0.579 177.214 176.600 0.058 0.000 1.042 46 K CA 0.453 56.774 56.287 0.057 0.000 0.987 46 K CB 0.266 32.791 32.500 0.043 0.000 0.779 46 K HN 0.527 nan 8.250 nan 0.000 0.484 47 G N -0.243 108.609 108.800 0.087 0.000 2.741 47 G HA2 0.114 4.085 3.960 0.018 0.000 0.222 47 G HA3 0.114 4.085 3.960 0.018 0.000 0.222 47 G C 0.045 174.992 174.900 0.078 0.000 1.364 47 G CA -0.706 44.445 45.100 0.085 0.000 0.866 47 G HN 0.641 nan 8.290 nan 0.000 0.555 48 G N -2.452 106.394 108.800 0.077 0.000 2.361 48 G HA2 0.675 4.646 3.960 0.018 0.000 0.331 48 G HA3 0.675 4.646 3.960 0.018 0.000 0.331 48 G C -0.307 174.649 174.900 0.093 0.000 1.324 48 G CA 0.955 46.100 45.100 0.074 0.000 0.984 48 G HN 2.755 nan 8.290 nan 0.000 0.586 49 A N -2.067 120.804 122.820 0.086 0.000 2.475 49 A HA 1.106 5.437 4.320 0.018 0.000 0.281 49 A C 1.398 179.042 177.584 0.101 0.000 1.263 49 A CA 1.019 53.115 52.037 0.099 0.000 0.776 49 A CB 0.910 19.952 19.000 0.070 0.000 1.347 49 A HN 2.902 nan 8.150 nan 0.000 0.443 50 G N -2.258 106.603 108.800 0.102 0.000 2.268 50 G HA2 -0.219 3.752 3.960 0.018 0.000 0.240 50 G HA3 -0.219 3.752 3.960 0.018 0.000 0.240 50 G C 1.007 175.937 174.900 0.051 0.000 1.010 50 G CA 0.992 46.135 45.100 0.071 0.000 0.618 50 G HN 1.342 nan 8.290 nan 0.000 0.516 51 V N -1.153 118.808 119.914 0.079 0.000 2.379 51 V HA 0.016 4.147 4.120 0.018 0.000 0.245 51 V C 2.070 178.040 176.094 -0.206 0.000 1.044 51 V CA 2.477 64.738 62.300 -0.064 0.000 1.036 51 V CB -0.474 31.340 31.823 -0.016 0.000 0.664 51 V HN 0.573 nan 8.190 nan 0.000 0.453 52 W N -0.595 120.741 121.300 0.059 0.000 2.998 52 W HA 0.600 5.270 4.660 0.017 0.000 0.336 52 W C 0.862 177.398 176.519 0.029 0.000 1.112 52 W CA 0.743 58.116 57.345 0.046 0.000 1.682 52 W CB 0.626 30.125 29.460 0.064 0.000 1.065 52 W HN 0.315 nan 8.180 nan 0.000 0.570 53 G N -0.248 108.678 108.800 0.210 0.000 2.315 53 G HA2 0.131 4.102 3.960 0.018 0.000 0.294 53 G HA3 0.131 4.102 3.960 0.018 0.000 0.294 53 G C -2.472 172.487 174.900 0.098 0.000 1.300 53 G CA -0.471 44.708 45.100 0.131 0.000 0.843 53 G HN -0.341 nan 8.290 nan 0.000 0.527 54 P HA 0.167 nan 4.420 nan 0.000 0.245 54 P C 0.861 178.189 177.300 0.047 0.000 1.203 54 P CA 0.446 63.576 63.100 0.050 0.000 0.792 54 P CB 0.548 32.269 31.700 0.035 0.000 0.997 55 V N 3.542 123.485 119.914 0.048 0.000 2.455 55 V HA 0.341 4.471 4.120 0.018 0.000 0.273 55 V C -2.359 173.761 176.094 0.044 0.000 1.045 55 V CA -2.136 60.184 62.300 0.033 0.000 0.976 55 V CB 0.429 32.260 31.823 0.014 0.000 0.993 55 V HN -0.030 nan 8.190 nan 0.000 0.475 56 P HA 0.265 nan 4.420 nan 0.000 0.277 56 P C -0.615 176.709 177.300 0.041 0.000 1.240 56 P CA -0.624 62.504 63.100 0.047 0.000 0.798 56 P CB 1.040 32.760 31.700 0.033 0.000 0.979 57 M N 3.941 123.582 119.600 0.067 0.000 2.209 57 M HA 0.400 4.891 4.480 0.018 0.000 0.355 57 M C -2.476 173.854 176.300 0.050 0.000 1.171 57 M CA -2.309 53.040 55.300 0.083 0.000 1.069 57 M CB 1.560 34.256 32.600 0.159 0.000 1.622 57 M HN 0.117 nan 8.290 nan 0.000 0.459 58 P HA 0.309 nan 4.420 nan 0.000 0.272 58 P C -2.817 174.395 177.300 -0.148 0.000 1.230 58 P CA -0.971 62.078 63.100 -0.086 0.000 0.788 58 P CB -0.590 31.025 31.700 -0.141 0.000 0.949 59 P HA 0.104 nan 4.420 nan 0.000 0.273 59 P C -0.289 176.852 177.300 -0.265 0.000 1.250 59 P CA 0.346 63.400 63.100 -0.075 0.000 0.793 59 P CB 0.292 31.975 31.700 -0.028 0.000 1.011 60 H N 0.766 119.853 119.070 0.028 0.000 2.348 60 H HA 0.163 4.732 4.556 0.021 0.000 0.232 60 H C -1.636 173.703 175.328 0.018 0.000 1.419 60 H CA -1.277 54.785 56.048 0.025 0.000 1.416 60 H CB 0.681 30.461 29.762 0.029 0.000 1.510 60 H HN 0.385 nan 8.280 nan 0.000 0.507 61 P HA -0.075 nan 4.420 nan 0.000 0.226 61 P C 0.667 177.996 177.300 0.048 0.000 1.153 61 P CA 0.862 63.990 63.100 0.048 0.000 0.777 61 P CB 0.542 32.253 31.700 0.020 0.000 0.794 62 Q N -0.638 119.198 119.800 0.060 0.000 2.179 62 Q HA 0.211 4.562 4.340 0.018 0.000 0.213 62 Q C -0.265 175.767 176.000 0.053 0.000 0.833 62 Q CA -0.141 55.691 55.803 0.047 0.000 0.990 62 Q CB 1.221 29.980 28.738 0.035 0.000 1.132 62 Q HN 0.048 nan 8.270 nan 0.000 0.493 63 V N 1.358 121.315 119.914 0.073 0.000 2.398 63 V HA 0.485 4.616 4.120 0.018 0.000 0.286 63 V C 0.173 176.284 176.094 0.027 0.000 1.026 63 V CA -0.960 61.370 62.300 0.049 0.000 0.868 63 V CB 1.320 33.173 31.823 0.050 0.000 0.982 63 V HN 0.242 nan 8.190 nan 0.000 0.443 64 A N 2.984 125.810 122.820 0.011 0.000 2.520 64 A HA 0.136 4.467 4.320 0.018 0.000 0.245 64 A C 1.369 178.952 177.584 -0.002 0.000 1.072 64 A CA 0.331 52.370 52.037 0.004 0.000 0.761 64 A CB -0.078 18.921 19.000 -0.002 0.000 1.004 64 A HN 1.067 nan 8.150 nan 0.000 0.499 65 E N 2.653 122.854 120.200 0.002 0.000 2.171 65 E HA -0.228 4.133 4.350 0.018 0.000 0.197 65 E C 1.857 178.450 176.600 -0.012 0.000 0.997 65 E CA 1.597 57.995 56.400 -0.003 0.000 0.810 65 E CB -0.147 29.554 29.700 0.002 0.000 0.738 65 E HN 0.824 nan 8.360 nan 0.000 0.467 66 A N 0.969 123.783 122.820 -0.011 0.000 1.933 66 A HA -0.198 4.133 4.320 0.018 0.000 0.218 66 A C 1.768 179.339 177.584 -0.021 0.000 1.175 66 A CA 1.756 53.785 52.037 -0.014 0.000 0.628 66 A CB -0.350 18.643 19.000 -0.012 0.000 0.814 66 A HN 0.288 nan 8.150 nan 0.000 0.444 67 D N -0.009 120.377 120.400 -0.024 0.000 2.123 67 D HA -0.056 4.595 4.640 0.018 0.000 0.200 67 D C 1.884 178.158 176.300 -0.043 0.000 0.976 67 D CA 0.931 54.911 54.000 -0.035 0.000 0.831 67 D CB -0.348 40.431 40.800 -0.035 0.000 0.974 67 D HN 0.499 nan 8.370 nan 0.000 0.469 68 I N 1.137 121.680 120.570 -0.045 0.000 2.163 68 I HA -0.263 3.918 4.170 0.018 0.000 0.243 68 I C 2.488 178.577 176.117 -0.047 0.000 1.085 68 I CA 1.245 62.509 61.300 -0.060 0.000 1.347 68 I CB -0.223 37.742 38.000 -0.058 0.000 1.044 68 I HN 0.040 nan 8.210 nan 0.000 0.408 69 E N 1.378 121.558 120.200 -0.033 0.000 2.077 69 E HA -0.300 4.061 4.350 0.018 0.000 0.193 69 E C 2.198 178.788 176.600 -0.016 0.000 0.989 69 E CA 1.429 57.813 56.400 -0.027 0.000 0.800 69 E CB 0.034 29.723 29.700 -0.020 0.000 0.746 69 E HN 0.297 nan 8.360 nan 0.000 0.452 70 K N 0.326 120.717 120.400 -0.015 0.000 2.059 70 K HA -0.194 4.136 4.320 0.018 0.000 0.212 70 K C 2.118 178.733 176.600 0.025 0.000 1.050 70 K CA 1.979 58.264 56.287 -0.004 0.000 0.927 70 K CB -0.171 32.313 32.500 -0.026 0.000 0.714 70 K HN 0.183 nan 8.250 nan 0.000 0.447 71 I N -0.104 120.467 120.570 0.001 0.000 2.252 71 I HA -0.252 3.929 4.170 0.018 0.000 0.245 71 I C 2.107 178.256 176.117 0.053 0.000 1.102 71 I CA 0.782 62.108 61.300 0.045 0.000 1.385 71 I CB -0.124 37.861 38.000 -0.025 0.000 1.064 71 I HN 0.002 nan 8.210 nan 0.000 0.414 72 V N 0.868 120.765 119.914 -0.028 0.000 2.343 72 V HA -0.246 3.885 4.120 0.018 0.000 0.247 72 V C 2.546 178.604 176.094 -0.060 0.000 1.051 72 V CA 1.806 64.061 62.300 -0.076 0.000 1.036 72 V CB -0.694 31.080 31.823 -0.082 0.000 0.654 72 V HN 0.365 nan 8.190 nan 0.000 0.451 73 R N -1.472 119.023 120.500 -0.008 0.000 2.115 73 R HA -0.207 4.144 4.340 0.018 0.000 0.230 73 R C 2.101 178.413 176.300 0.019 0.000 1.111 73 R CA 1.869 57.970 56.100 0.001 0.000 0.976 73 R CB -0.371 29.940 30.300 0.019 0.000 0.870 73 R HN 0.714 nan 8.270 nan 0.000 0.445 74 W N 1.057 122.289 121.300 -0.113 0.000 2.408 74 W HA -0.148 4.507 4.660 -0.008 0.000 0.311 74 W C 1.714 178.144 176.519 -0.148 0.000 1.190 74 W CA 0.841 58.114 57.345 -0.118 0.000 1.321 74 W CB -0.589 28.794 29.460 -0.129 0.000 1.143 74 W HN -0.276 nan 8.180 nan 0.000 0.501 75 V N 1.972 121.495 119.914 -0.653 0.000 2.313 75 V HA -0.379 3.752 4.120 0.018 0.000 0.253 75 V C 2.373 178.159 176.094 -0.513 0.000 1.070 75 V CA 2.343 64.127 62.300 -0.861 0.000 1.057 75 V CB -1.103 30.348 31.823 -0.619 0.000 0.653 75 V HN 0.311 nan 8.190 nan 0.000 0.450 76 L N 0.328 121.376 121.223 -0.291 0.000 2.465 76 L HA -0.070 4.281 4.340 0.018 0.000 0.224 76 L C 2.436 179.216 176.870 -0.151 0.000 1.145 76 L CA 1.522 56.271 54.840 -0.151 0.000 0.834 76 L CB -0.734 41.287 42.059 -0.063 0.000 0.944 76 L HN 0.598 nan 8.230 nan 0.000 0.451 77 T N -2.998 111.423 114.554 -0.221 0.000 3.100 77 T HA 0.088 4.449 4.350 0.018 0.000 0.253 77 T C 0.880 175.472 174.700 -0.180 0.000 1.118 77 T CA -0.095 61.911 62.100 -0.157 0.000 1.058 77 T CB -0.310 68.496 68.868 -0.102 0.000 0.953 77 T HN 0.147 nan 8.240 nan 0.000 0.515 78 L N 1.855 122.909 121.223 -0.281 0.000 2.415 78 L HA 0.399 4.750 4.340 0.018 0.000 0.269 78 L C 0.318 177.121 176.870 -0.111 0.000 1.244 78 L CA -0.303 54.407 54.840 -0.216 0.000 1.113 78 L CB -0.399 41.480 42.059 -0.300 0.000 1.352 78 L HN 0.068 nan 8.230 nan 0.000 0.433 79 K N 0.000 120.359 120.400 -0.068 0.000 2.780 79 K HA 0.000 4.331 4.320 0.018 0.000 0.191 79 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 79 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543