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_k 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 2 D N 2.555 122.950 120.400 -0.009 0.000 2.414 2 D HA 0.206 4.846 4.640 0.000 0.000 0.242 2 D C 0.716 177.074 176.300 0.097 0.000 1.129 2 D CA 0.061 54.100 54.000 0.066 0.000 0.885 2 D CB 1.168 42.051 40.800 0.137 0.000 1.198 2 D HN 0.681 nan 8.370 nan 0.000 0.437 3 M N 4.015 123.660 119.600 0.076 0.000 2.236 3 M HA 0.034 4.514 4.480 0.000 0.000 0.266 3 M C 1.296 177.649 176.300 0.088 0.000 1.070 3 M CA 1.079 56.421 55.300 0.070 0.000 1.137 3 M CB -0.386 32.242 32.600 0.045 0.000 1.378 3 M HN 0.582 nan 8.290 nan 0.000 0.426 4 L N -0.226 121.049 121.223 0.086 0.000 2.083 4 L HA -0.099 4.241 4.340 0.000 0.000 0.209 4 L C 2.074 178.995 176.870 0.084 0.000 1.083 4 L CA 1.880 56.757 54.840 0.061 0.000 0.752 4 L CB -1.091 40.988 42.059 0.033 0.000 0.899 4 L HN 0.465 nan 8.230 nan 0.000 0.433 5 F N -0.457 119.491 119.950 -0.003 0.000 2.113 5 F HA -0.187 4.340 4.527 0.000 0.000 0.297 5 F C 2.350 178.145 175.800 -0.008 0.000 1.103 5 F CA 1.328 59.325 58.000 -0.006 0.000 1.248 5 F CB -0.199 38.797 39.000 -0.007 0.000 0.999 5 F HN 0.185 nan 8.300 nan 0.000 0.475 6 A N 0.477 123.469 122.820 0.286 0.000 1.849 6 A HA -0.293 4.027 4.320 0.000 0.000 0.217 6 A C 2.127 179.776 177.584 0.108 0.000 1.202 6 A CA 2.269 54.400 52.037 0.156 0.000 0.629 6 A CB -0.971 18.079 19.000 0.084 0.000 0.834 6 A HN 0.403 nan 8.150 nan 0.000 0.447 7 K N -1.127 119.320 120.400 0.079 0.000 2.034 7 K HA -0.172 4.148 4.320 0.000 0.000 0.214 7 K C 2.209 178.828 176.600 0.031 0.000 1.051 7 K CA 2.139 58.457 56.287 0.051 0.000 0.931 7 K CB -0.619 31.902 32.500 0.036 0.000 0.715 7 K HN 0.580 nan 8.250 nan 0.000 0.446 8 T N 0.805 115.364 114.554 0.008 0.000 2.607 8 T HA -0.185 4.165 4.350 0.000 0.000 0.267 8 T C 1.896 176.584 174.700 -0.018 0.000 1.049 8 T CA 1.807 63.881 62.100 -0.042 0.000 1.162 8 T CB -0.501 68.280 68.868 -0.145 0.000 0.863 8 T HN 0.255 nan 8.240 nan 0.000 0.424 9 V N 0.776 120.708 119.914 0.030 0.000 2.626 9 V HA -0.064 4.056 4.120 0.000 0.000 0.252 9 V C 2.214 178.320 176.094 0.019 0.000 1.067 9 V CA 1.401 63.727 62.300 0.043 0.000 1.081 9 V CB -0.604 31.291 31.823 0.121 0.000 0.686 9 V HN 0.366 nan 8.190 nan 0.000 0.468 10 V N 0.074 120.001 119.914 0.022 0.000 2.535 10 V HA -0.053 4.067 4.120 0.000 0.000 0.246 10 V C 2.481 178.604 176.094 0.049 0.000 1.045 10 V CA 1.965 64.270 62.300 0.009 0.000 1.058 10 V CB -0.227 31.605 31.823 0.014 0.000 0.689 10 V HN 0.528 nan 8.190 nan 0.000 0.461 11 L N 0.146 121.395 121.223 0.043 0.000 2.083 11 L HA -0.132 4.208 4.340 0.000 0.000 0.209 11 L C 2.684 179.564 176.870 0.016 0.000 1.083 11 L CA 1.512 56.372 54.840 0.033 0.000 0.752 11 L CB -0.801 41.263 42.059 0.009 0.000 0.899 11 L HN 0.362 nan 8.230 nan 0.000 0.433 12 A N 0.160 122.982 122.820 0.003 0.000 1.898 12 A HA -0.095 4.225 4.320 0.000 0.000 0.216 12 A C 2.562 180.150 177.584 0.005 0.000 1.181 12 A CA 1.538 53.572 52.037 -0.005 0.000 0.620 12 A CB -0.623 18.367 19.000 -0.016 0.000 0.819 12 A HN 0.369 nan 8.150 nan 0.000 0.442 13 A N -0.629 122.196 122.820 0.009 0.000 1.933 13 A HA -0.068 4.253 4.320 0.000 0.000 0.218 13 A C 2.429 180.036 177.584 0.037 0.000 1.175 13 A CA 2.022 54.065 52.037 0.010 0.000 0.628 13 A CB -0.852 18.138 19.000 -0.017 0.000 0.814 13 A HN 0.428 nan 8.150 nan 0.000 0.444 14 S N -0.300 115.439 115.700 0.065 0.000 2.370 14 S HA -0.077 4.394 4.470 0.000 0.000 0.226 14 S C 2.281 176.911 174.600 0.050 0.000 1.033 14 S CA 1.236 59.495 58.200 0.097 0.000 1.011 14 S CB -0.418 62.856 63.200 0.124 0.000 0.852 14 S HN 0.801 nan 8.310 nan 0.000 0.457 15 A N 0.735 123.568 122.820 0.022 0.000 1.930 15 A HA -0.019 4.301 4.320 0.000 0.000 0.217 15 A C 2.294 179.885 177.584 0.011 0.000 1.175 15 A CA 1.280 53.319 52.037 0.004 0.000 0.627 15 A CB -0.691 18.303 19.000 -0.010 0.000 0.815 15 A HN 0.354 nan 8.150 nan 0.000 0.443 16 V N -0.196 119.728 119.914 0.016 0.000 2.307 16 V HA -0.141 3.979 4.120 0.000 0.000 0.245 16 V C 2.828 178.938 176.094 0.025 0.000 1.045 16 V CA 1.864 64.174 62.300 0.016 0.000 1.024 16 V CB -1.352 30.479 31.823 0.013 0.000 0.651 16 V HN 0.595 nan 8.190 nan 0.000 0.449 17 G N -0.462 108.361 108.800 0.038 0.000 2.450 17 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 17 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 17 G C 1.686 176.613 174.900 0.045 0.000 1.130 17 G CA 1.163 46.294 45.100 0.051 0.000 0.760 17 G HN 0.611 nan 8.290 nan 0.000 0.557 18 A N 0.590 123.433 122.820 0.037 0.000 1.898 18 A HA 0.315 4.636 4.320 0.000 0.000 0.214 18 A C 2.679 180.280 177.584 0.029 0.000 1.183 18 A CA 1.732 53.788 52.037 0.033 0.000 0.622 18 A CB -0.820 18.193 19.000 0.022 0.000 0.824 18 A HN 0.460 nan 8.150 nan 0.000 0.444 19 G N -1.035 107.778 108.800 0.023 0.000 2.422 19 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 19 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 19 G C 1.502 176.415 174.900 0.021 0.000 1.140 19 G CA 1.620 46.732 45.100 0.020 0.000 0.775 19 G HN 0.422 nan 8.290 nan 0.000 0.545 20 T N 1.694 116.262 114.554 0.024 0.000 2.770 20 T HA 0.074 4.424 4.350 0.000 0.000 0.263 20 T C 2.851 177.567 174.700 0.027 0.000 1.039 20 T CA 1.292 63.406 62.100 0.023 0.000 1.142 20 T CB -0.406 68.477 68.868 0.025 0.000 0.868 20 T HN 0.336 nan 8.240 nan 0.000 0.435 21 A N 1.968 124.808 122.820 0.034 0.000 1.986 21 A HA -0.107 4.213 4.320 0.000 0.000 0.220 21 A C 2.147 179.752 177.584 0.035 0.000 1.171 21 A CA 1.398 53.459 52.037 0.039 0.000 0.640 21 A CB -0.597 18.431 19.000 0.047 0.000 0.811 21 A HN 0.369 nan 8.150 nan 0.000 0.451 22 M N -0.769 118.849 119.600 0.030 0.000 2.618 22 M HA 0.163 4.643 4.480 0.000 0.000 0.240 22 M C 1.578 177.889 176.300 0.018 0.000 1.123 22 M CA 0.511 55.825 55.300 0.024 0.000 1.060 22 M CB -0.902 31.712 32.600 0.024 0.000 1.535 22 M HN 0.405 nan 8.290 nan 0.000 0.507 23 I N 0.679 121.260 120.570 0.018 0.000 2.530 23 I HA -0.232 3.938 4.170 0.000 0.000 0.257 23 I C 2.443 178.567 176.117 0.012 0.000 1.179 23 I CA 0.796 62.105 61.300 0.014 0.000 1.440 23 I CB -0.444 37.565 38.000 0.015 0.000 1.087 23 I HN 0.232 nan 8.210 nan 0.000 0.440 24 A N 0.871 123.700 122.820 0.015 0.000 2.125 24 A HA -0.108 4.212 4.320 0.000 0.000 0.219 24 A C 2.375 179.959 177.584 -0.001 0.000 1.156 24 A CA 1.506 53.549 52.037 0.011 0.000 0.671 24 A CB -1.167 17.844 19.000 0.019 0.000 0.794 24 A HN 0.473 nan 8.150 nan 0.000 0.459 25 G N -0.010 108.790 108.800 -0.001 0.000 2.535 25 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 25 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 25 G C 1.310 176.208 174.900 -0.004 0.000 1.122 25 G CA 0.853 45.949 45.100 -0.006 0.000 0.769 25 G HN 0.540 nan 8.290 nan 0.000 0.549 26 I N 1.140 121.709 120.570 -0.001 0.000 2.286 26 I HA -0.122 4.048 4.170 0.000 0.000 0.248 26 I C 2.964 179.079 176.117 -0.002 0.000 1.115 26 I CA 1.060 62.361 61.300 0.000 0.000 1.392 26 I CB -0.568 37.434 38.000 0.002 0.000 1.065 26 I HN 0.248 nan 8.210 nan 0.000 0.418 27 G N 1.831 110.627 108.800 -0.006 0.000 2.505 27 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 27 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 27 G C -0.538 174.357 174.900 -0.008 0.000 1.237 27 G CA 0.643 45.737 45.100 -0.009 0.000 0.802 27 G HN 0.252 nan 8.290 nan 0.000 0.549 28 P HA -0.170 nan 4.420 nan 0.000 0.220 28 P C 2.053 179.353 177.300 -0.000 0.000 1.155 28 P CA 2.105 65.196 63.100 -0.014 0.000 0.880 28 P CB -0.508 31.174 31.700 -0.029 0.000 0.790 29 G N -0.858 107.942 108.800 0.001 0.000 2.408 29 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 29 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 29 G C 1.621 176.532 174.900 0.019 0.000 1.150 29 G CA 0.641 45.746 45.100 0.008 0.000 0.776 29 G HN 0.181 nan 8.290 nan 0.000 0.542 30 V N 1.422 121.346 119.914 0.017 0.000 2.343 30 V HA -0.060 4.060 4.120 0.000 0.000 0.247 30 V C 3.037 179.159 176.094 0.047 0.000 1.051 30 V CA 2.096 64.412 62.300 0.026 0.000 1.036 30 V CB -0.946 30.884 31.823 0.011 0.000 0.654 30 V HN 0.427 nan 8.190 nan 0.000 0.451 31 G N -1.097 107.724 108.800 0.036 0.000 2.404 31 G HA2 -0.188 3.772 3.960 0.000 0.000 0.213 31 G HA3 -0.188 3.772 3.960 0.000 0.000 0.213 31 G C 1.459 176.412 174.900 0.088 0.000 1.189 31 G CA 0.444 45.577 45.100 0.055 0.000 0.796 31 G HN 0.525 nan 8.290 nan 0.000 0.532 32 Q N 0.352 120.182 119.800 0.051 0.000 2.364 32 Q HA 0.049 4.389 4.340 0.000 0.000 0.207 32 Q C 2.620 178.646 176.000 0.044 0.000 0.970 32 Q CA 0.667 56.495 55.803 0.042 0.000 0.888 32 Q CB -0.112 28.636 28.738 0.017 0.000 0.951 32 Q HN 0.453 nan 8.270 nan 0.000 0.469 33 G N 0.306 109.141 108.800 0.058 0.000 2.434 33 G HA2 -0.313 3.647 3.960 0.000 0.000 0.214 33 G HA3 -0.313 3.647 3.960 0.000 0.000 0.214 33 G C 1.061 175.998 174.900 0.062 0.000 1.202 33 G CA 0.649 45.778 45.100 0.050 0.000 0.788 33 G HN 0.327 nan 8.290 nan 0.000 0.539 34 Y N 2.133 122.430 120.300 -0.006 0.000 2.002 34 Y HA -0.285 4.265 4.550 0.000 0.000 0.268 34 Y C 3.038 178.935 175.900 -0.005 0.000 1.177 34 Y CA 2.172 60.269 58.100 -0.005 0.000 1.111 34 Y CB -0.770 37.687 38.460 -0.005 0.000 0.952 34 Y HN 0.269 nan 8.280 nan 0.000 0.491 35 A N 0.360 123.180 122.820 0.000 0.000 1.884 35 A HA -0.259 4.061 4.320 0.000 0.000 0.219 35 A C 2.494 180.007 177.584 -0.118 0.000 1.197 35 A CA 2.850 54.843 52.037 -0.073 0.000 0.637 35 A CB -1.755 17.258 19.000 0.022 0.000 0.827 35 A HN 0.749 nan 8.150 nan 0.000 0.450 36 A N -0.706 122.071 122.820 -0.070 0.000 1.892 36 A HA 0.020 4.340 4.320 0.000 0.000 0.218 36 A C 2.498 180.024 177.584 -0.095 0.000 1.188 36 A CA 2.311 54.309 52.037 -0.065 0.000 0.631 36 A CB -1.573 17.405 19.000 -0.035 0.000 0.822 36 A HN 0.898 nan 8.150 nan 0.000 0.447 37 G N -0.373 108.349 108.800 -0.130 0.000 2.446 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 37 G C 1.588 176.367 174.900 -0.202 0.000 1.168 37 G CA 1.267 46.275 45.100 -0.154 0.000 0.771 37 G HN 0.413 nan 8.290 nan 0.000 0.551 38 K N 1.078 121.283 120.400 -0.325 0.000 2.057 38 K HA 0.078 4.398 4.320 0.000 0.000 0.207 38 K C 2.816 179.329 176.600 -0.146 0.000 1.049 38 K CA 1.213 57.338 56.287 -0.269 0.000 0.931 38 K CB -1.004 31.297 32.500 -0.332 0.000 0.714 38 K HN 0.281 nan 8.250 nan 0.000 0.440 39 A N 0.888 123.636 122.820 -0.122 0.000 1.898 39 A HA -0.112 4.208 4.320 0.000 0.000 0.216 39 A C 2.499 180.047 177.584 -0.060 0.000 1.181 39 A CA 1.589 53.582 52.037 -0.074 0.000 0.620 39 A CB -0.724 18.242 19.000 -0.058 0.000 0.819 39 A HN 0.040 nan 8.150 nan 0.000 0.442 40 V N 0.189 120.065 119.914 -0.063 0.000 2.252 40 V HA -0.338 3.782 4.120 0.000 0.000 0.249 40 V C 2.566 178.633 176.094 -0.045 0.000 1.056 40 V CA 2.532 64.803 62.300 -0.048 0.000 1.022 40 V CB -0.782 31.013 31.823 -0.047 0.000 0.641 40 V HN 0.800 nan 8.190 nan 0.000 0.445 41 E N -0.209 119.956 120.200 -0.057 0.000 2.110 41 E HA -0.204 4.146 4.350 0.000 0.000 0.193 41 E C 2.278 178.854 176.600 -0.039 0.000 0.988 41 E CA 1.638 58.009 56.400 -0.048 0.000 0.804 41 E CB -0.065 29.598 29.700 -0.063 0.000 0.745 41 E HN 0.615 nan 8.360 nan 0.000 0.458 42 S N -0.085 115.589 115.700 -0.044 0.000 2.377 42 S HA -0.104 4.366 4.470 0.000 0.000 0.223 42 S C 2.101 176.686 174.600 -0.026 0.000 1.030 42 S CA 1.016 59.196 58.200 -0.034 0.000 0.970 42 S CB 0.006 63.184 63.200 -0.036 0.000 0.830 42 S HN 0.353 nan 8.310 nan 0.000 0.473 43 V N 1.416 121.314 119.914 -0.026 0.000 2.490 43 V HA -0.099 4.022 4.120 0.000 0.000 0.250 43 V C 2.451 178.535 176.094 -0.017 0.000 1.061 43 V CA 1.377 63.665 62.300 -0.020 0.000 1.064 43 V CB -1.696 30.115 31.823 -0.019 0.000 0.670 43 V HN 0.425 nan 8.190 nan 0.000 0.461 44 A N 2.354 125.162 122.820 -0.019 0.000 1.858 44 A HA -0.206 4.114 4.320 0.000 0.000 0.216 44 A C 2.465 180.041 177.584 -0.014 0.000 1.190 44 A CA 2.292 54.319 52.037 -0.016 0.000 0.617 44 A CB -0.538 18.451 19.000 -0.018 0.000 0.827 44 A HN 0.722 nan 8.150 nan 0.000 0.443 45 R N -1.363 119.128 120.500 -0.015 0.000 2.300 45 R HA 0.094 4.434 4.340 0.000 0.000 0.199 45 R C -0.553 175.741 176.300 -0.011 0.000 0.920 45 R CA 0.375 56.468 56.100 -0.012 0.000 1.046 45 R CB 0.195 30.489 30.300 -0.011 0.000 0.984 45 R HN 0.423 nan 8.270 nan 0.000 0.493 46 Q N 0.634 120.427 119.800 -0.012 0.000 3.300 46 Q HA 0.256 4.596 4.340 0.000 0.000 0.271 46 Q C -2.418 173.576 176.000 -0.010 0.000 0.926 46 Q CA -1.870 53.927 55.803 -0.010 0.000 0.788 46 Q CB 1.907 30.639 28.738 -0.010 0.000 1.385 46 Q HN 0.023 nan 8.270 nan 0.000 0.424 47 P HA -0.226 nan 4.420 nan 0.000 0.216 47 P C 0.654 177.949 177.300 -0.008 0.000 1.150 47 P CA 1.579 64.673 63.100 -0.009 0.000 0.843 47 P CB 0.420 32.115 31.700 -0.008 0.000 0.787 48 E N -0.161 120.034 120.200 -0.007 0.000 2.333 48 E HA -0.064 4.286 4.350 0.000 0.000 0.198 48 E C 1.636 178.233 176.600 -0.006 0.000 1.007 48 E CA 1.206 57.602 56.400 -0.006 0.000 0.845 48 E CB -1.116 28.581 29.700 -0.005 0.000 0.766 48 E HN 0.229 nan 8.360 nan 0.000 0.507 49 A N 0.696 123.512 122.820 -0.007 0.000 2.415 49 A HA 0.135 4.455 4.320 0.000 0.000 0.248 49 A C 1.653 179.231 177.584 -0.009 0.000 1.299 49 A CA -0.134 51.899 52.037 -0.008 0.000 0.899 49 A CB -0.280 18.715 19.000 -0.008 0.000 0.997 49 A HN 0.087 nan 8.150 nan 0.000 0.506 50 K N 0.089 120.484 120.400 -0.009 0.000 2.147 50 K HA -0.122 4.198 4.320 0.000 0.000 0.205 50 K C 1.946 178.540 176.600 -0.010 0.000 1.049 50 K CA 1.450 57.731 56.287 -0.010 0.000 0.936 50 K CB -0.307 32.187 32.500 -0.010 0.000 0.722 50 K HN 0.445 nan 8.250 nan 0.000 0.446 51 G N 1.074 109.869 108.800 -0.008 0.000 2.433 51 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 51 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 51 G C 1.073 175.969 174.900 -0.007 0.000 1.186 51 G CA 1.022 46.119 45.100 -0.007 0.000 0.779 51 G HN 0.288 nan 8.290 nan 0.000 0.543 52 D N 0.742 121.138 120.400 -0.006 0.000 2.092 52 D HA -0.110 4.530 4.640 0.000 0.000 0.193 52 D C 2.604 178.900 176.300 -0.008 0.000 0.994 52 D CA 0.746 54.743 54.000 -0.006 0.000 0.828 52 D CB -0.312 40.485 40.800 -0.005 0.000 0.963 52 D HN 0.345 nan 8.370 nan 0.000 0.450 53 I N 0.812 121.376 120.570 -0.011 0.000 2.113 53 I HA -0.295 3.875 4.170 0.000 0.000 0.242 53 I C 2.525 178.633 176.117 -0.015 0.000 1.064 53 I CA 1.055 62.346 61.300 -0.015 0.000 1.320 53 I CB -0.206 37.783 38.000 -0.019 0.000 1.028 53 I HN -0.011 nan 8.210 nan 0.000 0.406 54 I N 0.088 120.650 120.570 -0.013 0.000 2.286 54 I HA -0.262 3.908 4.170 0.000 0.000 0.245 54 I C 2.760 178.871 176.117 -0.009 0.000 1.104 54 I CA 1.584 62.876 61.300 -0.013 0.000 1.397 54 I CB -0.288 37.706 38.000 -0.012 0.000 1.072 54 I HN 0.327 nan 8.210 nan 0.000 0.417 55 S N -0.278 115.417 115.700 -0.007 0.000 2.402 55 S HA -0.146 4.324 4.470 0.000 0.000 0.229 55 S C 1.918 176.516 174.600 -0.004 0.000 1.021 55 S CA 1.735 59.932 58.200 -0.005 0.000 0.974 55 S CB -0.610 62.588 63.200 -0.004 0.000 0.800 55 S HN 0.373 nan 8.310 nan 0.000 0.484 56 T N 2.062 116.614 114.554 -0.004 0.000 2.894 56 T HA 0.149 4.499 4.350 0.000 0.000 0.258 56 T C 1.753 176.451 174.700 -0.002 0.000 1.043 56 T CA 1.122 63.221 62.100 -0.002 0.000 1.141 56 T CB -0.373 68.494 68.868 -0.002 0.000 0.873 56 T HN 0.404 nan 8.240 nan 0.000 0.449 57 M N 1.162 120.758 119.600 -0.007 0.000 2.082 57 M HA -0.138 4.342 4.480 0.000 0.000 0.258 57 M C 2.112 178.409 176.300 -0.005 0.000 1.069 57 M CA 1.721 57.016 55.300 -0.009 0.000 1.102 57 M CB -0.326 32.263 32.600 -0.018 0.000 1.336 57 M HN 0.091 nan 8.290 nan 0.000 0.404 58 V N 0.514 120.425 119.914 -0.005 0.000 2.453 58 V HA -0.255 3.865 4.120 0.000 0.000 0.247 58 V C 2.384 178.477 176.094 -0.002 0.000 1.048 58 V CA 1.276 63.574 62.300 -0.005 0.000 1.049 58 V CB -0.521 31.298 31.823 -0.006 0.000 0.672 58 V HN 0.544 nan 8.190 nan 0.000 0.457 59 L N 0.369 121.591 121.223 -0.000 0.000 1.994 59 L HA -0.130 4.210 4.340 0.000 0.000 0.208 59 L C 2.490 179.362 176.870 0.004 0.000 1.071 59 L CA 2.369 57.210 54.840 0.002 0.000 0.745 59 L CB -1.143 40.918 42.059 0.003 0.000 0.892 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 G N -1.101 107.703 108.800 0.007 0.000 2.469 60 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 60 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 60 G C 1.415 176.321 174.900 0.010 0.000 1.150 60 G CA 0.590 45.698 45.100 0.013 0.000 0.763 60 G HN 0.494 nan 8.290 nan 0.000 0.561 61 Q N -0.053 119.751 119.800 0.006 0.000 2.172 61 Q HA 0.129 4.469 4.340 0.000 0.000 0.200 61 Q C 3.042 179.036 176.000 -0.009 0.000 0.964 61 Q CA 0.800 56.604 55.803 0.002 0.000 0.855 61 Q CB -0.172 28.566 28.738 -0.000 0.000 0.918 61 Q HN 0.481 nan 8.270 nan 0.000 0.444 62 A N 0.612 123.427 122.820 -0.009 0.000 1.865 62 A HA -0.170 4.150 4.320 0.000 0.000 0.217 62 A C 2.321 179.893 177.584 -0.021 0.000 1.191 62 A CA 1.581 53.610 52.037 -0.014 0.000 0.623 62 A CB -0.877 18.118 19.000 -0.008 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.444 63 V N -0.136 119.771 119.914 -0.012 0.000 2.380 63 V HA -0.280 3.841 4.120 0.000 0.000 0.251 63 V C 2.862 178.938 176.094 -0.031 0.000 1.063 63 V CA 1.990 64.281 62.300 -0.014 0.000 1.055 63 V CB -1.298 30.526 31.823 0.001 0.000 0.657 63 V HN 0.619 nan 8.190 nan 0.000 0.455 64 A N -0.512 122.293 122.820 -0.025 0.000 2.167 64 A HA -0.094 4.226 4.320 0.000 0.000 0.214 64 A C 2.124 179.674 177.584 -0.056 0.000 1.151 64 A CA 1.339 53.358 52.037 -0.030 0.000 0.735 64 A CB -0.294 18.702 19.000 -0.008 0.000 0.802 64 A HN 0.526 nan 8.150 nan 0.000 0.467 65 E N 0.306 120.464 120.200 -0.071 0.000 2.318 65 E HA -0.071 4.279 4.350 0.000 0.000 0.193 65 E C 2.088 178.581 176.600 -0.180 0.000 0.998 65 E CA 1.049 57.393 56.400 -0.094 0.000 0.859 65 E CB -0.215 29.444 29.700 -0.068 0.000 0.812 65 E HN 0.619 nan 8.360 nan 0.000 0.492 66 S N -0.743 114.819 115.700 -0.230 0.000 2.400 66 S HA -0.220 4.250 4.470 0.000 0.000 0.232 66 S C 2.109 176.155 174.600 -0.923 0.000 1.025 66 S CA 1.725 59.654 58.200 -0.451 0.000 0.993 66 S CB -1.151 61.843 63.200 -0.343 0.000 0.808 66 S HN 0.405 nan 8.310 nan 0.000 0.478 67 T N -1.887 112.304 114.554 -0.605 0.000 3.023 67 T HA 0.238 4.588 4.350 0.000 0.000 0.266 67 T C 1.885 176.435 174.700 -0.250 0.000 1.093 67 T CA 0.821 62.630 62.100 -0.485 0.000 1.129 67 T CB -0.733 68.049 68.868 -0.143 0.000 0.899 67 T HN 0.465 nan 8.240 nan 0.000 0.491 68 G N 1.533 110.213 108.800 -0.199 0.000 2.430 68 G HA2 0.046 4.006 3.960 0.000 0.000 0.216 68 G HA3 0.046 4.006 3.960 0.000 0.000 0.216 68 G C 1.398 176.249 174.900 -0.082 0.000 1.146 68 G CA 0.326 45.367 45.100 -0.098 0.000 0.793 68 G HN 0.437 nan 8.290 nan 0.000 0.537 69 I N 0.452 120.936 120.570 -0.145 0.000 2.286 69 I HA -0.044 4.126 4.170 0.000 0.000 0.245 69 I C 2.441 178.592 176.117 0.057 0.000 1.104 69 I CA 0.416 61.681 61.300 -0.058 0.000 1.397 69 I CB -1.302 36.656 38.000 -0.070 0.000 1.072 69 I HN 0.134 nan 8.210 nan 0.000 0.417 70 Y N 1.289 121.594 120.300 0.008 0.000 2.181 70 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 70 Y C 2.975 178.881 175.900 0.010 0.000 1.146 70 Y CA 0.777 58.881 58.100 0.008 0.000 1.164 70 Y CB -1.467 36.997 38.460 0.007 0.000 0.982 70 Y HN 0.114 nan 8.280 nan 0.000 0.515 71 S N -0.084 115.708 115.700 0.154 0.000 2.368 71 S HA -0.125 4.345 4.470 0.000 0.000 0.224 71 S C 2.103 176.746 174.600 0.072 0.000 1.029 71 S CA 0.983 59.239 58.200 0.094 0.000 0.988 71 S CB -0.647 62.587 63.200 0.058 0.000 0.838 71 S HN 0.358 nan 8.310 nan 0.000 0.462 72 L N 1.772 123.030 121.223 0.059 0.000 2.083 72 L HA -0.019 4.321 4.340 0.000 0.000 0.209 72 L C 2.067 178.975 176.870 0.064 0.000 1.083 72 L CA 1.510 56.381 54.840 0.052 0.000 0.752 72 L CB -0.519 41.562 42.059 0.036 0.000 0.899 72 L HN 0.114 nan 8.230 nan 0.000 0.433 73 V N -0.562 119.399 119.914 0.078 0.000 2.427 73 V HA -0.241 3.879 4.120 0.000 0.000 0.248 73 V C 2.416 178.544 176.094 0.057 0.000 1.051 73 V CA 1.919 64.261 62.300 0.070 0.000 1.048 73 V CB -0.347 31.526 31.823 0.083 0.000 0.666 73 V HN 0.405 nan 8.190 nan 0.000 0.456 74 I N 0.219 120.825 120.570 0.059 0.000 2.353 74 I HA -0.164 4.006 4.170 0.000 0.000 0.248 74 I C 2.533 178.673 176.117 0.039 0.000 1.119 74 I CA 1.320 62.644 61.300 0.039 0.000 1.417 74 I CB -0.374 37.652 38.000 0.043 0.000 1.078 74 I HN 0.245 nan 8.210 nan 0.000 0.421 75 A N 0.335 123.186 122.820 0.051 0.000 1.902 75 A HA -0.138 4.182 4.320 0.000 0.000 0.217 75 A C 2.213 179.837 177.584 0.066 0.000 1.181 75 A CA 1.419 53.487 52.037 0.051 0.000 0.623 75 A CB -0.747 18.284 19.000 0.052 0.000 0.818 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.860 120.419 121.223 0.093 0.000 2.341 76 L HA 0.020 4.360 4.340 0.000 0.000 0.214 76 L C 2.226 179.187 176.870 0.151 0.000 1.115 76 L CA 0.393 55.335 54.840 0.171 0.000 0.820 76 L CB -0.290 41.866 42.059 0.161 0.000 0.944 76 L HN 0.339 nan 8.230 nan 0.000 0.452 77 I N -0.322 120.289 120.570 0.069 0.000 2.315 77 I HA -0.278 3.892 4.170 0.000 0.000 0.248 77 I C 2.266 178.379 176.117 -0.007 0.000 1.117 77 I CA 1.271 62.587 61.300 0.026 0.000 1.404 77 I CB -0.040 37.945 38.000 -0.024 0.000 1.071 77 I HN 0.217 nan 8.210 nan 0.000 0.419 78 L N -0.115 121.102 121.223 -0.010 0.000 2.156 78 L HA -0.140 4.200 4.340 0.000 0.000 0.208 78 L C 2.282 179.126 176.870 -0.043 0.000 1.095 78 L CA 0.945 55.770 54.840 -0.024 0.000 0.770 78 L CB -0.212 41.855 42.059 0.012 0.000 0.914 78 L HN 0.263 nan 8.230 nan 0.000 0.439 79 L N -2.328 118.850 121.223 -0.075 0.000 2.202 79 L HA -0.088 4.252 4.340 0.000 0.000 0.205 79 L C 1.793 178.453 176.870 -0.350 0.000 1.083 79 L CA 1.265 55.957 54.840 -0.246 0.000 0.790 79 L CB -0.373 41.465 42.059 -0.369 0.000 0.942 79 L HN 0.242 nan 8.230 nan 0.000 0.452 80 Y N -0.567 119.729 120.300 -0.007 0.000 2.430 80 Y HA 0.398 4.948 4.550 0.000 0.000 0.248 80 Y C 1.030 176.921 175.900 -0.015 0.000 1.108 80 Y CA 0.032 58.127 58.100 -0.008 0.000 1.264 80 Y CB 0.781 39.238 38.460 -0.006 0.000 1.172 80 Y HN 0.043 nan 8.280 nan 0.000 0.520 81 A N 0.688 123.563 122.820 0.092 0.000 3.453 81 A HA 0.160 4.480 4.320 0.000 0.000 0.262 81 A C -0.905 176.665 177.584 -0.022 0.000 1.026 81 A CA -0.583 51.477 52.037 0.038 0.000 0.938 81 A CB -0.388 18.633 19.000 0.035 0.000 1.246 81 A HN 0.171 nan 8.150 nan 0.000 0.546 82 N N 2.064 120.747 118.700 -0.029 0.000 2.431 82 N HA 0.135 4.875 4.740 0.000 0.000 0.265 82 N C -1.560 173.884 175.510 -0.109 0.000 1.184 82 N CA -0.939 52.069 53.050 -0.070 0.000 0.943 82 N CB 1.397 39.873 38.487 -0.019 0.000 1.080 82 N HN 0.198 nan 8.380 nan 0.000 0.477 83 P HA 0.013 nan 4.420 nan 0.000 0.225 83 P C 0.840 178.040 177.300 -0.167 0.000 1.156 83 P CA 0.940 63.869 63.100 -0.284 0.000 0.787 83 P CB 0.072 31.484 31.700 -0.481 0.000 0.802 84 F N -0.242 119.713 119.950 0.008 0.000 2.387 84 F HA -0.039 4.488 4.527 0.000 0.000 0.294 84 F C 2.341 178.146 175.800 0.009 0.000 1.093 84 F CA 0.240 58.245 58.000 0.008 0.000 1.420 84 F CB -0.332 38.673 39.000 0.007 0.000 1.086 84 F HN -0.251 nan 8.300 nan 0.000 0.531 85 V N -0.876 119.150 119.914 0.187 0.000 2.809 85 V HA 0.002 4.122 4.120 0.000 0.000 0.256 85 V C 1.898 178.040 176.094 0.081 0.000 1.080 85 V CA 2.165 64.533 62.300 0.113 0.000 1.102 85 V CB -0.975 30.893 31.823 0.076 0.000 0.705 85 V HN 0.254 nan 8.190 nan 0.000 0.475 86 G N -0.097 108.746 108.800 0.072 0.000 2.623 86 G HA2 0.053 4.013 3.960 0.000 0.000 0.214 86 G HA3 0.053 4.013 3.960 0.000 0.000 0.214 86 G C 1.372 176.305 174.900 0.055 0.000 1.138 86 G CA 0.620 45.749 45.100 0.049 0.000 0.794 86 G HN 0.556 nan 8.290 nan 0.000 0.535 87 L N 0.227 121.498 121.223 0.080 0.000 2.341 87 L HA 0.275 4.615 4.340 0.000 0.000 0.214 87 L C 0.856 177.760 176.870 0.056 0.000 1.115 87 L CA -0.170 54.715 54.840 0.075 0.000 0.820 87 L CB -0.234 41.892 42.059 0.112 0.000 0.944 87 L HN 0.055 nan 8.230 nan 0.000 0.452 88 L N 1.251 122.509 121.223 0.058 0.000 2.513 88 L HA 0.206 4.546 4.340 0.000 0.000 0.272 88 L C 1.125 178.014 176.870 0.032 0.000 1.187 88 L CA 0.404 55.268 54.840 0.041 0.000 0.895 88 L CB -0.747 41.340 42.059 0.047 0.000 1.147 88 L HN 0.308 nan 8.230 nan 0.000 0.483 89 G N 0.000 108.813 108.800 0.022 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 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925