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 1yce_1_v DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 3.418 123.903 120.400 0.141 0.000 2.277 2 D HA 0.219 4.859 4.640 -0.000 0.000 0.250 2 D C 0.431 176.792 176.300 0.101 0.000 1.032 2 D CA -0.515 53.547 54.000 0.103 0.000 0.947 2 D CB 1.474 42.331 40.800 0.095 0.000 1.159 2 D HN 0.812 nan 8.370 nan 0.000 0.460 3 M N 1.680 121.319 119.600 0.064 0.000 2.159 3 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 3 M C 1.751 178.089 176.300 0.062 0.000 1.063 3 M CA 1.056 56.383 55.300 0.045 0.000 1.110 3 M CB -0.837 31.783 32.600 0.032 0.000 1.374 3 M HN 0.538 nan 8.290 nan 0.000 0.411 4 L N -0.526 120.748 121.223 0.085 0.000 2.083 4 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 4 L C 2.181 179.152 176.870 0.168 0.000 1.083 4 L CA 1.849 56.747 54.840 0.097 0.000 0.752 4 L CB -0.988 41.118 42.059 0.079 0.000 0.899 4 L HN 0.475 nan 8.230 nan 0.000 0.433 5 F N -0.615 119.334 119.950 -0.001 0.000 2.186 5 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 5 F C 2.253 178.049 175.800 -0.006 0.000 1.090 5 F CA 0.867 58.864 58.000 -0.004 0.000 1.307 5 F CB 0.008 39.004 39.000 -0.005 0.000 1.019 5 F HN 0.191 nan 8.300 nan 0.000 0.489 6 A N 0.791 123.553 122.820 -0.096 0.000 1.858 6 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 6 A C 2.153 179.679 177.584 -0.096 0.000 1.190 6 A CA 1.901 53.831 52.037 -0.179 0.000 0.617 6 A CB -0.697 18.245 19.000 -0.097 0.000 0.827 6 A HN 0.396 nan 8.150 nan 0.000 0.443 7 K N -0.893 119.498 120.400 -0.015 0.000 2.026 7 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 7 K C 2.130 178.740 176.600 0.016 0.000 1.048 7 K CA 1.766 58.058 56.287 0.009 0.000 0.929 7 K CB -0.588 31.929 32.500 0.029 0.000 0.713 7 K HN 0.485 nan 8.250 nan 0.000 0.439 8 T N 1.176 115.759 114.554 0.048 0.000 2.685 8 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 8 T C 1.926 176.646 174.700 0.035 0.000 1.034 8 T CA 1.704 63.846 62.100 0.070 0.000 1.149 8 T CB -0.293 68.672 68.868 0.161 0.000 0.860 8 T HN 0.203 nan 8.240 nan 0.000 0.449 9 V N 0.239 120.134 119.914 -0.032 0.000 2.649 9 V HA 0.057 4.177 4.120 -0.000 0.000 0.248 9 V C 2.261 178.308 176.094 -0.078 0.000 1.054 9 V CA 1.055 63.314 62.300 -0.069 0.000 1.073 9 V CB -0.347 31.373 31.823 -0.172 0.000 0.699 9 V HN 0.326 nan 8.190 nan 0.000 0.463 10 V N 0.192 120.056 119.914 -0.083 0.000 2.323 10 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 10 V C 2.436 178.531 176.094 0.002 0.000 1.041 10 V CA 2.490 64.742 62.300 -0.081 0.000 1.025 10 V CB -0.180 31.603 31.823 -0.067 0.000 0.656 10 V HN 0.597 nan 8.190 nan 0.000 0.451 11 L N 0.068 121.306 121.223 0.025 0.000 2.017 11 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 11 L C 2.793 179.675 176.870 0.019 0.000 1.073 11 L CA 1.646 56.507 54.840 0.035 0.000 0.745 11 L CB -1.063 41.011 42.059 0.026 0.000 0.894 11 L HN 0.379 nan 8.230 nan 0.000 0.432 12 A N 0.308 123.135 122.820 0.012 0.000 1.958 12 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 12 A C 2.505 180.090 177.584 0.003 0.000 1.178 12 A CA 2.221 54.263 52.037 0.009 0.000 0.642 12 A CB -0.731 18.278 19.000 0.016 0.000 0.816 12 A HN 0.453 nan 8.150 nan 0.000 0.453 13 A N -1.085 121.729 122.820 -0.011 0.000 1.898 13 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 13 A C 2.414 180.006 177.584 0.014 0.000 1.183 13 A CA 1.711 53.736 52.037 -0.020 0.000 0.622 13 A CB -0.783 18.174 19.000 -0.071 0.000 0.824 13 A HN 0.451 nan 8.150 nan 0.000 0.444 14 S N 0.335 116.065 115.700 0.050 0.000 2.359 14 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 14 S C 2.368 176.996 174.600 0.046 0.000 1.038 14 S CA 1.521 59.779 58.200 0.097 0.000 1.051 14 S CB -0.709 62.570 63.200 0.132 0.000 0.944 14 S HN 0.857 nan 8.310 nan 0.000 0.433 15 A N 1.077 123.909 122.820 0.020 0.000 1.896 15 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 15 A C 2.367 179.957 177.584 0.011 0.000 1.206 15 A CA 2.242 54.282 52.037 0.004 0.000 0.647 15 A CB -1.171 17.827 19.000 -0.002 0.000 0.828 15 A HN 0.375 nan 8.150 nan 0.000 0.455 16 V N -0.511 119.411 119.914 0.013 0.000 2.548 16 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 16 V C 2.695 178.800 176.094 0.019 0.000 1.055 16 V CA 1.724 64.031 62.300 0.012 0.000 1.065 16 V CB -1.098 30.729 31.823 0.007 0.000 0.681 16 V HN 0.668 nan 8.190 nan 0.000 0.462 17 G N -0.295 108.521 108.800 0.028 0.000 2.394 17 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 17 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 17 G C 1.797 176.721 174.900 0.040 0.000 1.165 17 G CA 0.903 46.026 45.100 0.039 0.000 0.784 17 G HN 0.561 nan 8.290 nan 0.000 0.535 18 A N 1.015 123.858 122.820 0.038 0.000 1.883 18 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 18 A C 2.709 180.310 177.584 0.028 0.000 1.186 18 A CA 2.267 54.323 52.037 0.033 0.000 0.624 18 A CB -1.170 17.842 19.000 0.021 0.000 0.822 18 A HN 0.553 nan 8.150 nan 0.000 0.444 19 G N -1.467 107.346 108.800 0.021 0.000 2.422 19 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 19 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 19 G C 1.563 176.476 174.900 0.021 0.000 1.146 19 G CA 1.647 46.758 45.100 0.019 0.000 0.769 19 G HN 0.444 nan 8.290 nan 0.000 0.547 20 T N 1.697 116.264 114.554 0.022 0.000 2.737 20 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 20 T C 2.852 177.568 174.700 0.026 0.000 1.038 20 T CA 1.479 63.592 62.100 0.022 0.000 1.144 20 T CB -0.473 68.408 68.868 0.022 0.000 0.866 20 T HN 0.370 nan 8.240 nan 0.000 0.434 21 A N 2.118 124.958 122.820 0.033 0.000 1.958 21 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 21 A C 2.173 179.779 177.584 0.037 0.000 1.178 21 A CA 1.589 53.650 52.037 0.040 0.000 0.642 21 A CB -0.667 18.361 19.000 0.047 0.000 0.816 21 A HN 0.381 nan 8.150 nan 0.000 0.453 22 M N -0.716 118.904 119.600 0.032 0.000 2.686 22 M HA 0.073 4.553 4.480 -0.000 0.000 0.246 22 M C 1.659 177.972 176.300 0.022 0.000 1.096 22 M CA 0.671 55.989 55.300 0.028 0.000 1.076 22 M CB -0.965 31.651 32.600 0.027 0.000 1.504 22 M HN 0.442 nan 8.290 nan 0.000 0.524 23 I N 0.249 120.832 120.570 0.021 0.000 2.614 23 I HA -0.208 3.962 4.170 -0.000 0.000 0.258 23 I C 2.438 178.564 176.117 0.015 0.000 1.189 23 I CA 0.686 61.996 61.300 0.017 0.000 1.462 23 I CB -0.305 37.705 38.000 0.016 0.000 1.092 23 I HN 0.224 nan 8.210 nan 0.000 0.442 24 A N 0.750 123.581 122.820 0.019 0.000 2.019 24 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 24 A C 2.374 179.960 177.584 0.005 0.000 1.164 24 A CA 1.501 53.547 52.037 0.016 0.000 0.644 24 A CB -1.198 17.819 19.000 0.028 0.000 0.805 24 A HN 0.455 nan 8.150 nan 0.000 0.449 25 G N 0.014 108.817 108.800 0.005 0.000 2.527 25 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 25 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 25 G C 1.310 176.209 174.900 -0.001 0.000 1.117 25 G CA 0.897 45.997 45.100 -0.001 0.000 0.759 25 G HN 0.538 nan 8.290 nan 0.000 0.556 26 I N 1.029 121.600 120.570 0.002 0.000 2.335 26 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 26 I C 2.909 179.025 176.117 -0.001 0.000 1.129 26 I CA 0.985 62.286 61.300 0.002 0.000 1.402 26 I CB -0.191 37.811 38.000 0.004 0.000 1.069 26 I HN 0.256 nan 8.210 nan 0.000 0.424 27 G N 1.310 110.107 108.800 -0.006 0.000 2.456 27 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.213 27 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.213 27 G C -0.556 174.337 174.900 -0.012 0.000 1.215 27 G CA 0.471 45.565 45.100 -0.010 0.000 0.805 27 G HN 0.259 nan 8.290 nan 0.000 0.537 28 P HA -0.093 nan 4.420 nan 0.000 0.217 28 P C 2.071 179.370 177.300 -0.003 0.000 1.151 28 P CA 1.807 64.896 63.100 -0.018 0.000 0.849 28 P CB -0.385 31.297 31.700 -0.031 0.000 0.787 29 G N -0.769 108.031 108.800 -0.000 0.000 2.432 29 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 29 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 29 G C 1.529 176.441 174.900 0.019 0.000 1.135 29 G CA 0.696 45.801 45.100 0.008 0.000 0.767 29 G HN 0.183 nan 8.290 nan 0.000 0.550 30 V N 1.178 121.102 119.914 0.018 0.000 2.302 30 V HA 0.042 4.162 4.120 -0.000 0.000 0.243 30 V C 3.106 179.230 176.094 0.050 0.000 1.036 30 V CA 1.907 64.225 62.300 0.029 0.000 1.020 30 V CB -1.021 30.809 31.823 0.012 0.000 0.657 30 V HN 0.394 nan 8.190 nan 0.000 0.453 31 G N -0.730 108.088 108.800 0.029 0.000 2.402 31 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 31 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 31 G C 1.485 176.441 174.900 0.093 0.000 1.162 31 G CA 0.693 45.820 45.100 0.045 0.000 0.777 31 G HN 0.564 nan 8.290 nan 0.000 0.539 32 Q N 0.100 119.932 119.800 0.054 0.000 2.170 32 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 32 Q C 2.787 178.820 176.000 0.055 0.000 0.976 32 Q CA 0.947 56.779 55.803 0.047 0.000 0.858 32 Q CB -0.310 28.439 28.738 0.019 0.000 0.907 32 Q HN 0.448 nan 8.270 nan 0.000 0.433 33 G N 0.253 109.090 108.800 0.061 0.000 2.408 33 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 33 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 33 G C 1.198 176.138 174.900 0.067 0.000 1.150 33 G CA 0.662 45.793 45.100 0.052 0.000 0.776 33 G HN 0.415 nan 8.290 nan 0.000 0.542 34 Y N 1.787 122.083 120.300 -0.006 0.000 2.220 34 Y HA 0.156 4.706 4.550 -0.000 0.000 0.291 34 Y C 2.837 178.734 175.900 -0.005 0.000 1.129 34 Y CA 1.316 59.412 58.100 -0.005 0.000 1.161 34 Y CB -0.215 38.242 38.460 -0.005 0.000 0.997 34 Y HN 0.223 nan 8.280 nan 0.000 0.522 35 A N 0.660 123.550 122.820 0.118 0.000 1.933 35 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 35 A C 2.356 179.900 177.584 -0.067 0.000 1.175 35 A CA 1.679 53.735 52.037 0.032 0.000 0.628 35 A CB -1.388 17.667 19.000 0.091 0.000 0.814 35 A HN 0.621 nan 8.150 nan 0.000 0.444 36 A N -0.506 122.286 122.820 -0.047 0.000 1.930 36 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 36 A C 2.364 179.894 177.584 -0.089 0.000 1.175 36 A CA 1.748 53.754 52.037 -0.052 0.000 0.627 36 A CB -1.230 17.755 19.000 -0.025 0.000 0.815 36 A HN 0.663 nan 8.150 nan 0.000 0.443 37 G N -0.193 108.524 108.800 -0.138 0.000 2.402 37 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 37 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 37 G C 1.575 176.358 174.900 -0.194 0.000 1.162 37 G CA 0.950 45.954 45.100 -0.160 0.000 0.777 37 G HN 0.368 nan 8.290 nan 0.000 0.539 38 K N 1.031 121.251 120.400 -0.299 0.000 2.148 38 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 38 K C 2.767 179.289 176.600 -0.131 0.000 1.050 38 K CA 1.092 57.229 56.287 -0.250 0.000 0.942 38 K CB -0.667 31.638 32.500 -0.326 0.000 0.724 38 K HN 0.280 nan 8.250 nan 0.000 0.446 39 A N 0.940 123.698 122.820 -0.102 0.000 1.930 39 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 39 A C 2.493 180.046 177.584 -0.053 0.000 1.175 39 A CA 1.207 53.208 52.037 -0.060 0.000 0.627 39 A CB -0.544 18.430 19.000 -0.044 0.000 0.815 39 A HN 0.034 nan 8.150 nan 0.000 0.443 40 V N 0.107 119.985 119.914 -0.060 0.000 2.233 40 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 40 V C 2.556 178.624 176.094 -0.043 0.000 1.050 40 V CA 2.465 64.736 62.300 -0.047 0.000 1.010 40 V CB -0.739 31.053 31.823 -0.051 0.000 0.637 40 V HN 0.791 nan 8.190 nan 0.000 0.444 41 E N -0.104 120.063 120.200 -0.055 0.000 2.070 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 41 E C 2.333 178.910 176.600 -0.037 0.000 1.004 41 E CA 1.834 58.205 56.400 -0.047 0.000 0.805 41 E CB -0.131 29.532 29.700 -0.062 0.000 0.744 41 E HN 0.591 nan 8.360 nan 0.000 0.451 42 S N 0.066 115.741 115.700 -0.041 0.000 2.343 42 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 42 S C 2.147 176.733 174.600 -0.023 0.000 1.033 42 S CA 1.487 59.669 58.200 -0.030 0.000 1.014 42 S CB -0.374 62.808 63.200 -0.030 0.000 0.915 42 S HN 0.367 nan 8.310 nan 0.000 0.435 43 V N 1.586 121.486 119.914 -0.024 0.000 2.453 43 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 43 V C 2.415 178.500 176.094 -0.016 0.000 1.068 43 V CA 1.561 63.850 62.300 -0.018 0.000 1.070 43 V CB -1.681 30.131 31.823 -0.018 0.000 0.664 43 V HN 0.472 nan 8.190 nan 0.000 0.461 44 A N 0.353 123.161 122.820 -0.019 0.000 1.969 44 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 44 A C 2.477 180.052 177.584 -0.014 0.000 1.169 44 A CA 1.714 53.742 52.037 -0.016 0.000 0.635 44 A CB -0.423 18.566 19.000 -0.018 0.000 0.810 44 A HN 0.548 nan 8.150 nan 0.000 0.445 45 R N -0.761 119.730 120.500 -0.015 0.000 2.100 45 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 45 R C -0.039 176.255 176.300 -0.010 0.000 1.091 45 R CA 1.026 57.119 56.100 -0.012 0.000 0.986 45 R CB 0.076 30.369 30.300 -0.012 0.000 0.888 45 R HN 0.513 nan 8.270 nan 0.000 0.444 46 Q N 0.145 119.938 119.800 -0.011 0.000 3.064 46 Q HA 0.218 4.558 4.340 -0.000 0.000 0.258 46 Q C -2.389 173.606 176.000 -0.009 0.000 0.972 46 Q CA -1.739 54.059 55.803 -0.009 0.000 0.761 46 Q CB 1.581 30.315 28.738 -0.008 0.000 1.281 46 Q HN 0.053 nan 8.270 nan 0.000 0.455 47 P HA -0.237 nan 4.420 nan 0.000 0.215 47 P C 0.689 177.985 177.300 -0.007 0.000 1.157 47 P CA 1.582 64.677 63.100 -0.008 0.000 0.874 47 P CB 0.390 32.085 31.700 -0.007 0.000 0.790 48 E N 1.090 121.287 120.200 -0.006 0.000 2.164 48 E HA -0.193 4.157 4.350 -0.000 0.000 0.206 48 E C 1.823 178.420 176.600 -0.005 0.000 1.032 48 E CA 1.834 58.231 56.400 -0.005 0.000 0.832 48 E CB -1.605 28.093 29.700 -0.004 0.000 0.742 48 E HN 0.289 nan 8.360 nan 0.000 0.460 49 A N 0.534 123.351 122.820 -0.006 0.000 2.412 49 A HA 0.066 4.386 4.320 -0.000 0.000 0.253 49 A C 1.593 179.174 177.584 -0.007 0.000 1.334 49 A CA 0.035 52.069 52.037 -0.006 0.000 0.929 49 A CB -0.411 18.585 19.000 -0.006 0.000 0.983 49 A HN 0.092 nan 8.150 nan 0.000 0.508 50 K N 0.030 120.426 120.400 -0.007 0.000 2.057 50 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 50 K C 2.047 178.643 176.600 -0.007 0.000 1.049 50 K CA 1.464 57.747 56.287 -0.008 0.000 0.931 50 K CB -0.324 32.172 32.500 -0.008 0.000 0.714 50 K HN 0.483 nan 8.250 nan 0.000 0.440 51 G N 1.079 109.876 108.800 -0.005 0.000 2.421 51 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 51 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 51 G C 1.060 175.958 174.900 -0.004 0.000 1.171 51 G CA 1.138 46.236 45.100 -0.004 0.000 0.775 51 G HN 0.307 nan 8.290 nan 0.000 0.543 52 D N 0.419 120.817 120.400 -0.004 0.000 2.144 52 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 52 D C 2.553 178.851 176.300 -0.003 0.000 0.984 52 D CA 0.345 54.344 54.000 -0.003 0.000 0.834 52 D CB -0.161 40.638 40.800 -0.002 0.000 0.955 52 D HN 0.373 nan 8.370 nan 0.000 0.465 53 I N 0.434 121.001 120.570 -0.006 0.000 2.099 53 I HA -0.261 3.909 4.170 -0.000 0.000 0.239 53 I C 2.289 178.402 176.117 -0.008 0.000 1.066 53 I CA 0.960 62.255 61.300 -0.008 0.000 1.324 53 I CB -0.171 37.821 38.000 -0.013 0.000 1.037 53 I HN -0.038 nan 8.210 nan 0.000 0.401 54 I N 0.379 120.944 120.570 -0.008 0.000 2.315 54 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 54 I C 2.719 178.833 176.117 -0.004 0.000 1.117 54 I CA 1.569 62.864 61.300 -0.007 0.000 1.404 54 I CB -0.373 37.622 38.000 -0.007 0.000 1.071 54 I HN 0.313 nan 8.210 nan 0.000 0.419 55 S N -0.197 115.501 115.700 -0.003 0.000 2.368 55 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 55 S C 2.000 176.600 174.600 0.000 0.000 1.029 55 S CA 1.693 59.892 58.200 -0.001 0.000 0.988 55 S CB -1.039 62.160 63.200 -0.001 0.000 0.838 55 S HN 0.373 nan 8.310 nan 0.000 0.462 56 T N 2.396 116.951 114.554 0.001 0.000 2.821 56 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 56 T C 1.749 176.452 174.700 0.005 0.000 1.046 56 T CA 1.453 63.555 62.100 0.004 0.000 1.139 56 T CB -0.422 68.449 68.868 0.004 0.000 0.871 56 T HN 0.422 nan 8.240 nan 0.000 0.454 57 M N 1.002 120.603 119.600 0.002 0.000 2.117 57 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 57 M C 2.084 178.386 176.300 0.003 0.000 1.065 57 M CA 1.528 56.830 55.300 0.002 0.000 1.114 57 M CB -0.242 32.355 32.600 -0.005 0.000 1.361 57 M HN 0.091 nan 8.290 nan 0.000 0.408 58 V N 0.626 120.540 119.914 0.000 0.000 2.453 58 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 58 V C 2.366 178.460 176.094 0.000 0.000 1.048 58 V CA 1.355 63.654 62.300 -0.001 0.000 1.049 58 V CB -0.603 31.219 31.823 -0.002 0.000 0.672 58 V HN 0.539 nan 8.190 nan 0.000 0.457 59 L N 0.327 121.551 121.223 0.002 0.000 1.970 59 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 59 L C 2.529 179.401 176.870 0.004 0.000 1.071 59 L CA 2.215 57.057 54.840 0.003 0.000 0.751 59 L CB -1.032 41.029 42.059 0.004 0.000 0.889 59 L HN 0.451 nan 8.230 nan 0.000 0.432 60 G N -1.146 107.659 108.800 0.008 0.000 2.440 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 60 G C 1.383 176.288 174.900 0.009 0.000 1.154 60 G CA 0.722 45.830 45.100 0.013 0.000 0.767 60 G HN 0.497 nan 8.290 nan 0.000 0.552 61 Q N 0.240 120.045 119.800 0.007 0.000 2.020 61 Q HA 0.108 4.448 4.340 -0.000 0.000 0.198 61 Q C 3.076 179.068 176.000 -0.012 0.000 0.974 61 Q CA 0.936 56.740 55.803 0.002 0.000 0.829 61 Q CB -0.391 28.349 28.738 0.004 0.000 0.894 61 Q HN 0.404 nan 8.270 nan 0.000 0.433 62 A N 1.088 123.901 122.820 -0.012 0.000 1.893 62 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 62 A C 2.412 179.978 177.584 -0.030 0.000 1.309 62 A CA 2.507 54.532 52.037 -0.019 0.000 0.681 62 A CB -1.478 17.516 19.000 -0.011 0.000 0.842 62 A HN 0.246 nan 8.150 nan 0.000 0.468 63 V N -0.420 119.481 119.914 -0.021 0.000 2.278 63 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 63 V C 2.969 179.033 176.094 -0.049 0.000 1.062 63 V CA 2.476 64.759 62.300 -0.027 0.000 1.038 63 V CB -1.416 30.401 31.823 -0.012 0.000 0.646 63 V HN 0.737 nan 8.190 nan 0.000 0.447 64 A N -0.523 122.273 122.820 -0.039 0.000 2.067 64 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 64 A C 2.169 179.709 177.584 -0.074 0.000 1.158 64 A CA 1.677 53.687 52.037 -0.046 0.000 0.661 64 A CB -0.407 18.581 19.000 -0.021 0.000 0.801 64 A HN 0.605 nan 8.150 nan 0.000 0.452 65 E N 0.589 120.740 120.200 -0.082 0.000 2.216 65 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 65 E C 2.025 178.513 176.600 -0.187 0.000 0.988 65 E CA 1.180 57.520 56.400 -0.100 0.000 0.834 65 E CB -0.283 29.375 29.700 -0.071 0.000 0.772 65 E HN 0.654 nan 8.360 nan 0.000 0.479 66 S N -0.299 115.255 115.700 -0.244 0.000 2.426 66 S HA -0.370 4.100 4.470 -0.000 0.000 0.253 66 S C 2.157 176.211 174.600 -0.911 0.000 1.104 66 S CA 2.484 60.380 58.200 -0.506 0.000 1.158 66 S CB -1.855 61.106 63.200 -0.398 0.000 1.043 66 S HN 0.491 nan 8.310 nan 0.000 0.443 67 T N -1.848 112.361 114.554 -0.575 0.000 3.055 67 T HA 0.309 4.659 4.350 -0.000 0.000 0.265 67 T C 1.863 176.453 174.700 -0.183 0.000 1.111 67 T CA 0.852 62.699 62.100 -0.422 0.000 1.118 67 T CB -0.738 68.050 68.868 -0.134 0.000 0.909 67 T HN 0.572 nan 8.240 nan 0.000 0.501 68 G N 1.858 110.564 108.800 -0.156 0.000 2.408 68 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 68 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 68 G C 1.424 176.299 174.900 -0.042 0.000 1.156 68 G CA 0.390 45.450 45.100 -0.067 0.000 0.793 68 G HN 0.438 nan 8.290 nan 0.000 0.535 69 I N 0.573 121.090 120.570 -0.088 0.000 2.179 69 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 69 I C 2.543 178.736 176.117 0.127 0.000 1.088 69 I CA 0.672 61.968 61.300 -0.006 0.000 1.357 69 I CB -1.431 36.555 38.000 -0.023 0.000 1.051 69 I HN 0.123 nan 8.210 nan 0.000 0.409 70 Y N 1.746 122.051 120.300 0.009 0.000 2.081 70 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 70 Y C 3.054 178.961 175.900 0.011 0.000 1.163 70 Y CA 1.072 59.177 58.100 0.008 0.000 1.135 70 Y CB -1.584 36.880 38.460 0.007 0.000 0.970 70 Y HN 0.158 nan 8.280 nan 0.000 0.498 71 S N 0.092 115.908 115.700 0.194 0.000 2.348 71 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 71 S C 2.145 176.796 174.600 0.085 0.000 1.033 71 S CA 1.269 59.535 58.200 0.110 0.000 1.010 71 S CB -0.877 62.368 63.200 0.075 0.000 0.891 71 S HN 0.359 nan 8.310 nan 0.000 0.442 72 L N 1.942 123.210 121.223 0.075 0.000 2.079 72 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 72 L C 2.176 179.090 176.870 0.074 0.000 1.081 72 L CA 1.467 56.346 54.840 0.065 0.000 0.752 72 L CB -0.597 41.492 42.059 0.051 0.000 0.896 72 L HN 0.120 nan 8.230 nan 0.000 0.433 73 V N -0.394 119.571 119.914 0.085 0.000 2.295 73 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 73 V C 2.463 178.592 176.094 0.058 0.000 1.049 73 V CA 2.240 64.583 62.300 0.073 0.000 1.024 73 V CB -0.378 31.494 31.823 0.082 0.000 0.648 73 V HN 0.427 nan 8.190 nan 0.000 0.447 74 I N 0.026 120.631 120.570 0.057 0.000 2.179 74 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 74 I C 2.615 178.757 176.117 0.041 0.000 1.088 74 I CA 1.503 62.826 61.300 0.038 0.000 1.357 74 I CB -0.484 37.540 38.000 0.041 0.000 1.051 74 I HN 0.302 nan 8.210 nan 0.000 0.409 75 A N 0.635 123.487 122.820 0.052 0.000 1.883 75 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 75 A C 2.250 179.873 177.584 0.065 0.000 1.186 75 A CA 1.548 53.615 52.037 0.050 0.000 0.624 75 A CB -0.979 18.053 19.000 0.053 0.000 0.822 75 A HN 0.419 nan 8.150 nan 0.000 0.444 76 L N -0.827 120.459 121.223 0.104 0.000 2.275 76 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 76 L C 2.328 179.308 176.870 0.183 0.000 1.119 76 L CA 0.706 55.664 54.840 0.198 0.000 0.790 76 L CB -0.348 41.816 42.059 0.174 0.000 0.919 76 L HN 0.419 nan 8.230 nan 0.000 0.443 77 I N -0.663 119.956 120.570 0.082 0.000 2.339 77 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 77 I C 2.256 178.369 176.117 -0.005 0.000 1.096 77 I CA 0.921 62.241 61.300 0.035 0.000 1.408 77 I CB 0.024 38.017 38.000 -0.012 0.000 1.092 77 I HN 0.166 nan 8.210 nan 0.000 0.423 78 L N 0.218 121.433 121.223 -0.012 0.000 2.131 78 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 78 L C 2.350 179.193 176.870 -0.045 0.000 1.092 78 L CA 1.079 55.906 54.840 -0.021 0.000 0.759 78 L CB -0.383 41.690 42.059 0.024 0.000 0.903 78 L HN 0.281 nan 8.230 nan 0.000 0.435 79 L N -2.130 119.040 121.223 -0.088 0.000 2.162 79 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 79 L C 1.897 178.535 176.870 -0.387 0.000 1.086 79 L CA 1.459 56.128 54.840 -0.285 0.000 0.778 79 L CB -0.347 41.416 42.059 -0.494 0.000 0.928 79 L HN 0.271 nan 8.230 nan 0.000 0.446 80 Y N -1.024 119.273 120.300 -0.005 0.000 2.444 80 Y HA 0.360 4.910 4.550 0.000 0.000 0.252 80 Y C 1.182 177.072 175.900 -0.017 0.000 1.091 80 Y CA 0.090 58.186 58.100 -0.007 0.000 1.276 80 Y CB 0.694 39.151 38.460 -0.005 0.000 1.170 80 Y HN 0.019 nan 8.280 nan 0.000 0.517 81 A N 0.550 123.429 122.820 0.098 0.000 3.234 81 A HA 0.165 4.485 4.320 -0.000 0.000 0.247 81 A C -0.748 176.816 177.584 -0.033 0.000 0.938 81 A CA -0.538 51.519 52.037 0.034 0.000 1.039 81 A CB -0.411 18.606 19.000 0.028 0.000 1.197 81 A HN 0.179 nan 8.150 nan 0.000 0.498 82 N N 1.606 120.281 118.700 -0.041 0.000 2.452 82 N HA 0.141 4.881 4.740 -0.000 0.000 0.266 82 N C -1.671 173.746 175.510 -0.155 0.000 1.209 82 N CA -0.824 52.167 53.050 -0.098 0.000 0.929 82 N CB 1.416 39.885 38.487 -0.030 0.000 1.063 82 N HN 0.134 nan 8.380 nan 0.000 0.472 83 P HA 0.069 nan 4.420 nan 0.000 0.224 83 P C 0.805 177.948 177.300 -0.262 0.000 1.157 83 P CA 0.905 63.789 63.100 -0.361 0.000 0.799 83 P CB 0.102 31.479 31.700 -0.539 0.000 0.809 84 F N 0.077 120.020 119.950 -0.011 0.000 2.270 84 F HA -0.097 4.430 4.527 0.000 0.000 0.295 84 F C 2.408 178.197 175.800 -0.018 0.000 1.087 84 F CA 0.513 58.502 58.000 -0.017 0.000 1.365 84 F CB -1.268 37.719 39.000 -0.023 0.000 1.056 84 F HN -0.264 nan 8.300 nan 0.000 0.506 85 V N -0.458 119.553 119.914 0.161 0.000 2.380 85 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 85 V C 2.155 178.282 176.094 0.055 0.000 1.063 85 V CA 2.253 64.604 62.300 0.085 0.000 1.055 85 V CB -1.710 30.145 31.823 0.053 0.000 0.657 85 V HN 0.337 nan 8.190 nan 0.000 0.455 86 G N -0.012 108.813 108.800 0.041 0.000 2.484 86 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 86 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 86 G C 1.461 176.382 174.900 0.034 0.000 1.130 86 G CA 0.810 45.926 45.100 0.027 0.000 0.784 86 G HN 0.557 nan 8.290 nan 0.000 0.543 87 L N 0.148 121.406 121.223 0.058 0.000 2.552 87 L HA 0.259 4.599 4.340 -0.000 0.000 0.227 87 L C 0.642 177.533 176.870 0.037 0.000 1.146 87 L CA -0.006 54.867 54.840 0.055 0.000 0.858 87 L CB -0.331 41.782 42.059 0.091 0.000 0.969 87 L HN 0.133 nan 8.230 nan 0.000 0.451 88 L N 0.393 121.635 121.223 0.033 0.000 2.331 88 L HA 0.459 4.798 4.340 -0.000 0.000 0.278 88 L C 0.994 177.869 176.870 0.009 0.000 1.106 88 L CA 0.117 54.965 54.840 0.013 0.000 0.824 88 L CB 0.651 42.715 42.059 0.009 0.000 1.142 88 L HN 0.230 nan 8.230 nan 0.000 0.443 89 G N 0.000 108.801 108.800 0.002 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.102 45.100 0.003 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925