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 3n8k_1_I DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 4 I N 2.468 123.040 120.570 0.003 0.000 2.336 4 I HA 0.516 4.686 4.170 0.000 0.000 0.292 4 I C -0.196 175.923 176.117 0.004 0.000 0.991 4 I CA -0.937 60.363 61.300 -0.001 0.000 1.227 4 I CB 1.968 39.966 38.000 -0.003 0.000 1.366 4 I HN 0.101 nan 8.210 nan 0.000 0.466 5 V N 6.151 126.065 119.914 0.000 0.000 2.448 5 V HA 0.332 4.452 4.120 0.000 0.000 0.295 5 V C -0.208 175.880 176.094 -0.010 0.000 1.025 5 V CA -0.851 61.454 62.300 0.008 0.000 0.859 5 V CB 1.707 33.542 31.823 0.021 0.000 0.988 5 V HN 0.637 nan 8.190 nan 0.000 0.431 6 N N 3.514 122.209 118.700 -0.008 0.000 2.426 6 N HA 0.363 5.103 4.740 0.000 0.000 0.257 6 N C -0.717 174.782 175.510 -0.018 0.000 1.002 6 N CA -0.223 52.806 53.050 -0.035 0.000 0.942 6 N CB 2.203 40.671 38.487 -0.031 0.000 1.112 6 N HN 0.384 nan 8.380 nan 0.000 0.499 7 V N 4.391 124.280 119.914 -0.041 0.000 2.333 7 V HA 0.397 4.517 4.120 0.000 0.000 0.274 7 V C 0.404 176.482 176.094 -0.027 0.000 1.028 7 V CA -0.515 61.787 62.300 0.003 0.000 0.851 7 V CB 0.515 32.335 31.823 -0.005 0.000 1.000 7 V HN 0.480 nan 8.190 nan 0.000 0.456 8 I N 5.357 125.953 120.570 0.044 0.000 2.382 8 I HA 0.436 4.606 4.170 0.000 0.000 0.286 8 I C -0.263 175.940 176.117 0.144 0.000 1.002 8 I CA -0.310 61.033 61.300 0.071 0.000 1.135 8 I CB 1.435 39.514 38.000 0.130 0.000 1.288 8 I HN 0.491 nan 8.210 nan 0.000 0.448 9 N N 4.410 123.205 118.700 0.158 0.000 2.400 9 N HA 0.496 5.236 4.740 0.000 0.000 0.288 9 N C 0.094 175.694 175.510 0.150 0.000 1.024 9 N CA -0.196 52.959 53.050 0.174 0.000 0.894 9 N CB 2.375 40.986 38.487 0.207 0.000 1.173 9 N HN 0.732 nan 8.380 nan 0.000 0.487 10 G N 1.248 110.118 108.800 0.116 0.000 2.606 10 G HA2 0.412 4.372 3.960 0.000 0.000 0.262 10 G HA3 0.412 4.372 3.960 0.000 0.000 0.262 10 G C -2.607 172.317 174.900 0.040 0.000 1.394 10 G CA -1.232 43.917 45.100 0.082 0.000 1.044 10 G HN 0.282 nan 8.290 nan 0.000 0.553 11 P HA 0.031 nan 4.420 nan 0.000 0.263 11 P C -0.018 177.274 177.300 -0.012 0.000 1.175 11 P CA 0.505 63.608 63.100 0.005 0.000 0.761 11 P CB 0.328 32.036 31.700 0.014 0.000 0.794 12 N N 0.470 119.151 118.700 -0.033 0.000 2.936 12 N HA -0.187 4.553 4.740 0.000 0.000 0.236 12 N C 0.693 176.145 175.510 -0.097 0.000 0.930 12 N CA 0.866 53.881 53.050 -0.058 0.000 0.966 12 N CB -1.656 36.800 38.487 -0.050 0.000 1.090 12 N HN 0.361 nan 8.380 nan 0.000 0.592 13 L N 0.436 121.610 121.223 -0.081 0.000 2.395 13 L HA 0.079 4.419 4.340 0.000 0.000 0.218 13 L C 2.410 179.225 176.870 -0.093 0.000 1.130 13 L CA 1.277 56.078 54.840 -0.065 0.000 0.826 13 L CB -0.191 41.882 42.059 0.023 0.000 0.941 13 L HN 0.301 nan 8.230 nan 0.000 0.451 14 G N -0.528 108.161 108.800 -0.184 0.000 2.559 14 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 14 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 14 G C 1.559 176.414 174.900 -0.076 0.000 1.126 14 G CA 0.037 45.002 45.100 -0.224 0.000 0.778 14 G HN 0.157 nan 8.290 nan 0.000 0.543 15 R N -0.263 120.204 120.500 -0.056 0.000 2.317 15 R HA 0.244 4.584 4.340 0.000 0.000 0.208 15 R C 0.609 176.907 176.300 -0.003 0.000 0.914 15 R CA -0.379 55.706 56.100 -0.025 0.000 1.060 15 R CB -0.384 29.898 30.300 -0.029 0.000 1.015 15 R HN 0.319 nan 8.270 nan 0.000 0.498 16 L N 0.183 121.409 121.223 0.006 0.000 2.543 16 L HA -0.053 4.288 4.340 0.000 0.000 0.285 16 L C 1.573 178.474 176.870 0.052 0.000 1.236 16 L CA 1.255 56.116 54.840 0.036 0.000 0.871 16 L CB 0.310 42.407 42.059 0.062 0.000 1.121 16 L HN 0.456 nan 8.230 nan 0.000 0.501 17 G N 1.333 110.172 108.800 0.065 0.000 3.102 17 G HA2 -0.240 3.720 3.960 0.000 0.000 0.200 17 G HA3 -0.240 3.720 3.960 0.000 0.000 0.200 17 G C 0.989 175.924 174.900 0.059 0.000 1.685 17 G CA 0.092 45.226 45.100 0.057 0.000 1.299 17 G HN 0.355 nan 8.290 nan 0.000 0.576 18 R N 0.533 121.064 120.500 0.052 0.000 2.223 18 R HA 0.374 4.714 4.340 0.000 0.000 0.198 18 R C 1.379 177.720 176.300 0.068 0.000 0.984 18 R CA 0.697 56.827 56.100 0.051 0.000 1.018 18 R CB -0.241 30.081 30.300 0.037 0.000 0.945 18 R HN 0.603 nan 8.270 nan 0.000 0.479 19 R N 2.146 122.694 120.500 0.080 0.000 2.351 19 R HA -0.017 4.323 4.340 0.000 0.000 0.318 19 R C -0.676 175.750 176.300 0.210 0.000 1.055 19 R CA 0.263 56.430 56.100 0.112 0.000 0.968 19 R CB -0.090 30.246 30.300 0.060 0.000 0.974 19 R HN 0.402 nan 8.270 nan 0.000 0.439 20 E N 3.836 124.146 120.200 0.184 0.000 2.024 20 E HA -0.203 4.147 4.350 0.000 0.000 0.163 20 E C -1.885 174.795 176.600 0.133 0.000 1.490 20 E CA -0.247 56.248 56.400 0.158 0.000 0.586 20 E CB -0.275 29.532 29.700 0.178 0.000 1.041 20 E HN 0.619 nan 8.360 nan 0.000 0.296 21 P HA -0.223 nan 4.420 nan 0.000 0.218 21 P C 1.282 178.602 177.300 0.033 0.000 1.148 21 P CA 1.717 64.863 63.100 0.076 0.000 0.822 21 P CB 0.172 31.904 31.700 0.054 0.000 0.784 22 A N -1.086 121.734 122.820 -0.000 0.000 2.121 22 A HA -0.075 4.245 4.320 0.000 0.000 0.218 22 A C 2.100 179.631 177.584 -0.087 0.000 1.154 22 A CA 1.467 53.485 52.037 -0.032 0.000 0.679 22 A CB -1.222 17.758 19.000 -0.033 0.000 0.795 22 A HN 0.091 nan 8.150 nan 0.000 0.458 23 V N -2.802 117.017 119.914 -0.160 0.000 2.788 23 V HA -0.023 4.097 4.120 0.000 0.000 0.241 23 V C 1.730 177.575 176.094 -0.415 0.000 1.083 23 V CA 1.083 63.152 62.300 -0.384 0.000 1.103 23 V CB -0.668 30.758 31.823 -0.662 0.000 0.800 23 V HN 0.647 nan 8.190 nan 0.000 0.476 24 Y N 0.320 120.641 120.300 0.036 0.000 2.445 24 Y HA 0.579 5.130 4.550 0.000 0.000 0.247 24 Y C 1.353 177.284 175.900 0.052 0.000 1.129 24 Y CA 0.419 58.550 58.100 0.053 0.000 1.251 24 Y CB 0.838 39.337 38.460 0.064 0.000 1.176 24 Y HN 0.349 nan 8.280 nan 0.000 0.522 25 G N 0.226 109.114 108.800 0.146 0.000 2.685 25 G HA2 -0.092 3.868 3.960 0.000 0.000 0.387 25 G HA3 -0.092 3.868 3.960 0.000 0.000 0.387 25 G C 0.634 175.593 174.900 0.099 0.000 1.324 25 G CA -0.440 44.721 45.100 0.102 0.000 0.878 25 G HN 0.431 nan 8.290 nan 0.000 0.527 26 G N -1.022 107.820 108.800 0.069 0.000 3.126 26 G HA2 0.459 4.419 3.960 0.000 0.000 0.224 26 G HA3 0.459 4.419 3.960 0.000 0.000 0.224 26 G C 0.613 175.542 174.900 0.048 0.000 1.142 26 G CA 1.212 46.346 45.100 0.056 0.000 0.759 26 G HN 1.053 nan 8.290 nan 0.000 0.550 27 T N 2.177 116.762 114.554 0.052 0.000 2.761 27 T HA 0.397 4.747 4.350 0.000 0.000 0.296 27 T C 0.907 175.628 174.700 0.034 0.000 0.934 27 T CA -0.100 62.020 62.100 0.034 0.000 1.091 27 T CB 1.182 70.067 68.868 0.029 0.000 0.896 27 T HN 0.311 nan 8.240 nan 0.000 0.515 28 T N 0.423 114.990 114.554 0.022 0.000 2.766 28 T HA 0.084 4.434 4.350 0.000 0.000 0.295 28 T C 1.309 176.022 174.700 0.022 0.000 1.024 28 T CA -0.550 61.570 62.100 0.034 0.000 1.018 28 T CB 0.618 69.504 68.868 0.031 0.000 1.002 28 T HN 0.691 nan 8.240 nan 0.000 0.532 29 H N 0.313 119.359 119.070 -0.040 0.000 2.389 29 H HA -0.087 4.469 4.556 0.000 0.000 0.299 29 H C 1.194 176.476 175.328 -0.076 0.000 1.081 29 H CA 2.090 58.097 56.048 -0.069 0.000 1.345 29 H CB -0.098 29.628 29.762 -0.060 0.000 1.393 29 H HN 0.697 nan 8.280 nan 0.000 0.520 30 D N 0.423 120.827 120.400 0.007 0.000 2.144 30 D HA -0.105 4.535 4.640 0.000 0.000 0.200 30 D C 2.173 178.418 176.300 -0.091 0.000 0.978 30 D CA 0.861 54.838 54.000 -0.038 0.000 0.833 30 D CB -0.135 40.670 40.800 0.009 0.000 0.961 30 D HN 0.556 nan 8.370 nan 0.000 0.470 31 E N -0.212 119.944 120.200 -0.073 0.000 2.077 31 E HA -0.146 4.204 4.350 0.000 0.000 0.193 31 E C 1.989 178.517 176.600 -0.120 0.000 0.989 31 E CA 0.314 56.671 56.400 -0.072 0.000 0.800 31 E CB -0.052 29.624 29.700 -0.040 0.000 0.746 31 E HN 0.139 nan 8.360 nan 0.000 0.452 32 L N 0.761 121.872 121.223 -0.187 0.000 2.046 32 L HA -0.157 4.183 4.340 0.000 0.000 0.208 32 L C 2.202 178.878 176.870 -0.324 0.000 1.077 32 L CA 1.372 56.045 54.840 -0.278 0.000 0.747 32 L CB -0.395 41.420 42.059 -0.406 0.000 0.896 32 L HN -0.069 nan 8.230 nan 0.000 0.432 33 V N 0.237 119.932 119.914 -0.365 0.000 2.287 33 V HA -0.334 3.786 4.120 0.000 0.000 0.248 33 V C 2.821 178.813 176.094 -0.169 0.000 1.053 33 V CA 1.809 63.938 62.300 -0.285 0.000 1.027 33 V CB -1.377 30.304 31.823 -0.237 0.000 0.646 33 V HN 0.638 nan 8.190 nan 0.000 0.447 34 A N -0.585 122.157 122.820 -0.129 0.000 1.902 34 A HA -0.145 4.175 4.320 0.000 0.000 0.217 34 A C 2.208 179.747 177.584 -0.074 0.000 1.181 34 A CA 1.734 53.720 52.037 -0.084 0.000 0.623 34 A CB -0.514 18.449 19.000 -0.062 0.000 0.818 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 L N -0.687 120.485 121.223 -0.084 0.000 2.093 35 L HA -0.154 4.186 4.340 0.000 0.000 0.208 35 L C 2.446 179.282 176.870 -0.056 0.000 1.085 35 L CA 1.075 55.879 54.840 -0.060 0.000 0.755 35 L CB -0.409 41.617 42.059 -0.055 0.000 0.904 35 L HN 0.387 nan 8.230 nan 0.000 0.435 36 I N -0.410 120.106 120.570 -0.089 0.000 2.202 36 I HA -0.260 3.910 4.170 0.000 0.000 0.242 36 I C 2.391 178.478 176.117 -0.051 0.000 1.091 36 I CA 1.316 62.574 61.300 -0.070 0.000 1.368 36 I CB -0.231 37.697 38.000 -0.120 0.000 1.058 36 I HN 0.256 nan 8.210 nan 0.000 0.410 37 E N 0.333 120.495 120.200 -0.064 0.000 2.153 37 E HA -0.251 4.099 4.350 0.000 0.000 0.194 37 E C 2.250 178.830 176.600 -0.033 0.000 0.988 37 E CA 0.913 57.284 56.400 -0.048 0.000 0.811 37 E CB -0.061 29.606 29.700 -0.055 0.000 0.746 37 E HN 0.277 nan 8.360 nan 0.000 0.466 38 R N 0.924 121.405 120.500 -0.032 0.000 2.075 38 R HA -0.157 4.183 4.340 0.000 0.000 0.232 38 R C 2.158 178.450 176.300 -0.013 0.000 1.126 38 R CA 1.460 57.547 56.100 -0.021 0.000 0.963 38 R CB -0.007 30.280 30.300 -0.021 0.000 0.858 38 R HN -0.008 nan 8.270 nan 0.000 0.435 39 E N -0.263 119.931 120.200 -0.010 0.000 2.072 39 E HA -0.062 4.288 4.350 0.000 0.000 0.191 39 E C 1.663 178.264 176.600 0.002 0.000 0.985 39 E CA 1.446 57.846 56.400 0.001 0.000 0.801 39 E CB -0.157 29.549 29.700 0.010 0.000 0.750 39 E HN 0.379 nan 8.360 nan 0.000 0.452 40 A N 0.706 123.524 122.820 -0.003 0.000 1.902 40 A HA -0.044 4.277 4.320 0.000 0.000 0.217 40 A C 2.411 179.992 177.584 -0.005 0.000 1.181 40 A CA 1.900 53.936 52.037 -0.002 0.000 0.623 40 A CB -0.943 18.052 19.000 -0.008 0.000 0.818 40 A HN 0.370 nan 8.150 nan 0.000 0.443 41 A N -0.747 122.067 122.820 -0.009 0.000 1.933 41 A HA 0.086 4.406 4.320 0.000 0.000 0.218 41 A C 2.125 179.705 177.584 -0.007 0.000 1.175 41 A CA 2.229 54.261 52.037 -0.009 0.000 0.628 41 A CB -0.971 18.021 19.000 -0.012 0.000 0.814 41 A HN 0.749 nan 8.150 nan 0.000 0.444 42 E N -0.329 119.868 120.200 -0.005 0.000 2.274 42 E HA 0.112 4.462 4.350 0.000 0.000 0.194 42 E C 1.692 178.291 176.600 -0.001 0.000 0.996 42 E CA 1.165 57.563 56.400 -0.003 0.000 0.840 42 E CB -0.679 29.020 29.700 -0.001 0.000 0.772 42 E HN 0.640 nan 8.360 nan 0.000 0.491 43 L N -1.157 120.067 121.223 0.000 0.000 2.592 43 L HA 0.346 4.686 4.340 0.000 0.000 0.227 43 L C 1.880 178.748 176.870 -0.003 0.000 1.127 43 L CA 0.428 55.268 54.840 0.001 0.000 0.884 43 L CB 0.494 42.557 42.059 0.008 0.000 1.065 43 L HN 0.506 nan 8.230 nan 0.000 0.457 44 G N 0.673 109.470 108.800 -0.005 0.000 2.143 44 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 44 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 44 G C 0.012 174.909 174.900 -0.006 0.000 0.991 44 G CA 0.066 45.162 45.100 -0.007 0.000 0.689 44 G HN 0.231 nan 8.290 nan 0.000 0.522 45 L N -0.862 120.359 121.223 -0.004 0.000 2.332 45 L HA 0.873 5.213 4.340 0.000 0.000 0.269 45 L C 0.623 177.489 176.870 -0.007 0.000 1.016 45 L CA -0.594 54.245 54.840 -0.003 0.000 0.809 45 L CB 1.566 43.627 42.059 0.004 0.000 1.280 45 L HN 0.199 nan 8.230 nan 0.000 0.447 46 K N 0.971 121.366 120.400 -0.009 0.000 2.307 46 K HA 0.837 5.157 4.320 0.000 0.000 0.263 46 K C -0.615 175.973 176.600 -0.020 0.000 0.973 46 K CA -0.291 55.987 56.287 -0.015 0.000 0.846 46 K CB 1.493 33.984 32.500 -0.016 0.000 1.100 46 K HN 0.729 nan 8.250 nan 0.000 0.438 47 A N 1.344 124.147 122.820 -0.029 0.000 2.317 47 A HA 0.716 5.036 4.320 0.000 0.000 0.327 47 A C -0.635 176.912 177.584 -0.061 0.000 1.178 47 A CA -0.576 51.438 52.037 -0.038 0.000 0.817 47 A CB 1.081 20.058 19.000 -0.038 0.000 1.189 47 A HN 0.773 nan 8.150 nan 0.000 0.489 48 V N 3.734 123.602 119.914 -0.077 0.000 2.350 48 V HA 0.343 4.463 4.120 0.000 0.000 0.285 48 V C -0.434 175.567 176.094 -0.156 0.000 1.014 48 V CA -0.449 61.782 62.300 -0.116 0.000 0.831 48 V CB 1.237 32.985 31.823 -0.125 0.000 1.000 48 V HN 0.626 nan 8.190 nan 0.000 0.433 49 V N 6.287 126.104 119.914 -0.162 0.000 2.370 49 V HA 0.598 4.718 4.120 0.000 0.000 0.283 49 V C 0.093 176.064 176.094 -0.206 0.000 1.023 49 V CA -0.613 61.584 62.300 -0.172 0.000 0.857 49 V CB 1.414 33.132 31.823 -0.174 0.000 0.985 49 V HN 0.828 nan 8.190 nan 0.000 0.443 50 R N 3.155 123.477 120.500 -0.297 0.000 2.686 50 R HA 0.603 4.943 4.340 0.000 0.000 0.283 50 R C -1.144 175.032 176.300 -0.207 0.000 0.978 50 R CA -0.741 55.078 56.100 -0.467 0.000 0.897 50 R CB 2.479 31.972 30.300 -1.345 0.000 1.192 50 R HN 0.618 nan 8.270 nan 0.000 0.457 51 Q N 1.594 121.380 119.800 -0.023 0.000 2.375 51 Q HA 0.532 4.873 4.340 0.000 0.000 0.271 51 Q C -1.621 174.538 176.000 0.266 0.000 1.074 51 Q CA -0.273 55.576 55.803 0.076 0.000 0.808 51 Q CB 2.541 31.082 28.738 -0.329 0.000 1.327 51 Q HN 0.612 nan 8.270 nan 0.000 0.441 52 S N 2.202 118.054 115.700 0.252 0.000 2.537 52 S HA 0.333 4.803 4.470 0.000 0.000 0.270 52 S C -0.754 173.863 174.600 0.028 0.000 1.142 52 S CA -0.480 57.791 58.200 0.119 0.000 0.870 52 S CB 1.051 64.257 63.200 0.009 0.000 1.112 52 S HN 0.581 nan 8.310 nan 0.000 0.466 53 D N 1.639 122.032 120.400 -0.012 0.000 2.355 53 D HA 0.127 4.768 4.640 0.000 0.000 0.218 53 D C 0.463 176.740 176.300 -0.038 0.000 1.004 53 D CA 0.563 54.550 54.000 -0.021 0.000 0.880 53 D CB 0.329 41.115 40.800 -0.023 0.000 0.911 53 D HN 0.323 nan 8.370 nan 0.000 0.528 54 S N 0.468 116.126 115.700 -0.070 0.000 2.475 54 S HA 0.053 4.523 4.470 0.000 0.000 0.281 54 S C 1.154 175.684 174.600 -0.117 0.000 1.198 54 S CA -0.574 57.568 58.200 -0.098 0.000 1.063 54 S CB 1.590 64.711 63.200 -0.131 0.000 0.972 54 S HN 0.071 nan 8.310 nan 0.000 0.486 55 E N 4.472 124.619 120.200 -0.088 0.000 2.051 55 E HA -0.156 4.194 4.350 0.000 0.000 0.192 55 E C 1.980 178.504 176.600 -0.126 0.000 0.991 55 E CA 1.329 57.677 56.400 -0.087 0.000 0.799 55 E CB -0.282 29.381 29.700 -0.061 0.000 0.748 55 E HN 0.861 nan 8.360 nan 0.000 0.449 56 A N 0.712 123.456 122.820 -0.127 0.000 1.940 56 A HA -0.261 4.059 4.320 0.000 0.000 0.219 56 A C 2.109 179.553 177.584 -0.233 0.000 1.176 56 A CA 1.832 53.786 52.037 -0.139 0.000 0.631 56 A CB -0.591 18.345 19.000 -0.107 0.000 0.814 56 A HN 0.291 nan 8.150 nan 0.000 0.446 57 Q N 0.030 119.636 119.800 -0.324 0.000 2.079 57 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 57 Q C 1.874 177.423 176.000 -0.751 0.000 0.974 57 Q CA 1.611 57.047 55.803 -0.612 0.000 0.840 57 Q CB -0.500 27.828 28.738 -0.684 0.000 0.898 57 Q HN 0.670 nan 8.270 nan 0.000 0.430 58 L N -0.457 120.522 121.223 -0.407 0.000 2.046 58 L HA -0.185 4.155 4.340 0.000 0.000 0.208 58 L C 2.097 178.870 176.870 -0.162 0.000 1.077 58 L CA 0.573 55.323 54.840 -0.150 0.000 0.747 58 L CB -0.577 41.466 42.059 -0.026 0.000 0.896 58 L HN 0.249 nan 8.230 nan 0.000 0.432 59 L N 0.157 121.233 121.223 -0.246 0.000 2.042 59 L HA -0.253 4.087 4.340 0.000 0.000 0.210 59 L C 2.232 178.745 176.870 -0.594 0.000 1.076 59 L CA 1.839 56.439 54.840 -0.401 0.000 0.749 59 L CB -0.782 41.117 42.059 -0.268 0.000 0.893 59 L HN 0.268 nan 8.230 nan 0.000 0.432 60 D N -1.597 118.612 120.400 -0.319 0.000 2.097 60 D HA -0.246 4.394 4.640 0.000 0.000 0.195 60 D C 2.010 178.301 176.300 -0.015 0.000 0.989 60 D CA 1.201 55.118 54.000 -0.138 0.000 0.827 60 D CB -0.090 40.566 40.800 -0.240 0.000 0.966 60 D HN 0.251 nan 8.370 nan 0.000 0.456 61 W N 0.584 121.846 121.300 -0.062 0.000 2.388 61 W HA 0.043 4.704 4.660 0.000 0.000 0.294 61 W C 2.328 178.824 176.519 -0.040 0.000 1.212 61 W CA 0.223 57.548 57.345 -0.033 0.000 1.271 61 W CB -0.945 28.500 29.460 -0.025 0.000 1.126 61 W HN 0.128 nan 8.180 nan 0.000 0.535 62 I N -0.962 119.671 120.570 0.104 0.000 2.353 62 I HA -0.278 3.892 4.170 0.000 0.000 0.248 62 I C 2.150 178.303 176.117 0.060 0.000 1.119 62 I CA 1.323 62.643 61.300 0.033 0.000 1.417 62 I CB -0.699 37.270 38.000 -0.052 0.000 1.078 62 I HN 0.003 nan 8.210 nan 0.000 0.421 63 H N 0.310 119.425 119.070 0.076 0.000 2.353 63 H HA -0.183 4.373 4.556 0.000 0.000 0.300 63 H C 2.318 177.684 175.328 0.063 0.000 1.090 63 H CA 1.193 57.273 56.048 0.053 0.000 1.327 63 H CB 0.020 29.801 29.762 0.032 0.000 1.383 63 H HN 0.393 nan 8.280 nan 0.000 0.508 64 Q N 0.313 120.239 119.800 0.211 0.000 2.050 64 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 64 Q C 2.690 178.758 176.000 0.114 0.000 0.980 64 Q CA 1.077 56.973 55.803 0.154 0.000 0.840 64 Q CB -0.072 28.771 28.738 0.176 0.000 0.898 64 Q HN 0.486 nan 8.270 nan 0.000 0.424 65 A N 1.014 123.900 122.820 0.110 0.000 1.972 65 A HA -0.124 4.196 4.320 0.000 0.000 0.219 65 A C 2.253 179.881 177.584 0.073 0.000 1.169 65 A CA 1.538 53.621 52.037 0.077 0.000 0.635 65 A CB -0.694 18.348 19.000 0.069 0.000 0.810 65 A HN 0.402 nan 8.150 nan 0.000 0.446 66 A N 0.103 122.977 122.820 0.090 0.000 1.873 66 A HA -0.168 4.152 4.320 0.000 0.000 0.215 66 A C 1.796 179.420 177.584 0.066 0.000 1.186 66 A CA 1.777 53.863 52.037 0.081 0.000 0.616 66 A CB -0.540 18.523 19.000 0.105 0.000 0.823 66 A HN 0.444 nan 8.150 nan 0.000 0.442 67 D N 0.017 120.459 120.400 0.070 0.000 2.144 67 D HA -0.014 4.626 4.640 0.000 0.000 0.200 67 D C 1.896 178.222 176.300 0.043 0.000 0.978 67 D CA 1.479 55.510 54.000 0.051 0.000 0.833 67 D CB -0.266 40.565 40.800 0.052 0.000 0.961 67 D HN 0.431 nan 8.370 nan 0.000 0.470 68 A N 0.158 123.007 122.820 0.048 0.000 2.251 68 A HA 0.448 4.768 4.320 0.000 0.000 0.209 68 A C 1.251 178.855 177.584 0.034 0.000 1.187 68 A CA 0.869 52.929 52.037 0.038 0.000 0.823 68 A CB -0.164 18.859 19.000 0.038 0.000 0.846 68 A HN 0.179 nan 8.150 nan 0.000 0.486 69 A N -0.118 122.725 122.820 0.038 0.000 2.640 69 A HA -0.196 4.124 4.320 0.000 0.000 0.300 69 A C -0.029 177.576 177.584 0.035 0.000 1.499 69 A CA 1.364 53.423 52.037 0.036 0.000 0.759 69 A CB -2.158 16.860 19.000 0.030 0.000 1.048 69 A HN 0.677 nan 8.150 nan 0.000 0.450 70 E N 0.574 120.796 120.200 0.037 0.000 2.191 70 E HA 0.516 4.866 4.350 0.000 0.000 0.274 70 E C -2.299 174.324 176.600 0.039 0.000 0.948 70 E CA -2.286 54.134 56.400 0.033 0.000 0.802 70 E CB 1.327 31.043 29.700 0.027 0.000 1.137 70 E HN 0.406 nan 8.360 nan 0.000 0.397 71 P HA 0.009 nan 4.420 nan 0.000 0.269 71 P C -0.737 176.587 177.300 0.041 0.000 1.215 71 P CA -0.085 63.044 63.100 0.049 0.000 0.780 71 P CB 0.696 32.432 31.700 0.060 0.000 0.898 72 V N 3.864 123.803 119.914 0.041 0.000 2.588 72 V HA 0.366 4.486 4.120 0.000 0.000 0.304 72 V C 0.352 176.463 176.094 0.027 0.000 1.042 72 V CA -0.568 61.753 62.300 0.034 0.000 0.877 72 V CB 1.738 33.582 31.823 0.036 0.000 0.996 72 V HN 0.364 nan 8.190 nan 0.000 0.425 73 I N 5.697 126.287 120.570 0.034 0.000 2.330 73 I HA 0.433 4.603 4.170 0.000 0.000 0.289 73 I C -0.806 175.335 176.117 0.040 0.000 1.001 73 I CA -0.457 60.859 61.300 0.027 0.000 1.193 73 I CB 1.497 39.539 38.000 0.070 0.000 1.345 73 I HN 0.390 nan 8.210 nan 0.000 0.461 74 L N 7.834 129.049 121.223 -0.013 0.000 2.349 74 L HA 0.525 4.865 4.340 0.000 0.000 0.278 74 L C -0.759 176.069 176.870 -0.070 0.000 0.996 74 L CA -0.120 54.720 54.840 -0.000 0.000 0.825 74 L CB 1.306 43.365 42.059 -0.000 0.000 1.243 74 L HN 0.443 nan 8.230 nan 0.000 0.412 75 N N 3.819 122.528 118.700 0.015 0.000 2.564 75 N HA 0.448 5.188 4.740 0.000 0.000 0.248 75 N C 0.173 175.730 175.510 0.079 0.000 0.986 75 N CA 0.171 53.216 53.050 -0.009 0.000 0.921 75 N CB 1.825 40.372 38.487 0.101 0.000 1.136 75 N HN 0.737 nan 8.380 nan 0.000 0.509 76 A N 2.240 125.102 122.820 0.069 0.000 2.251 76 A HA 0.427 4.747 4.320 0.000 0.000 0.209 76 A C 1.373 179.003 177.584 0.077 0.000 1.187 76 A CA 0.621 52.700 52.037 0.070 0.000 0.823 76 A CB -0.810 18.216 19.000 0.043 0.000 0.846 76 A HN 0.914 nan 8.150 nan 0.000 0.486 77 G N -0.510 108.362 108.800 0.120 0.000 2.583 77 G HA2 -0.212 3.748 3.960 0.000 0.000 0.292 77 G HA3 -0.212 3.748 3.960 0.000 0.000 0.292 77 G C 1.347 176.302 174.900 0.092 0.000 1.203 77 G CA 0.348 45.513 45.100 0.109 0.000 0.987 77 G HN 1.275 nan 8.290 nan 0.000 0.554 78 G N -0.265 108.609 108.800 0.123 0.000 2.471 78 G HA2 0.151 4.111 3.960 0.000 0.000 0.219 78 G HA3 0.151 4.111 3.960 0.000 0.000 0.219 78 G C 1.867 176.848 174.900 0.135 0.000 1.125 78 G CA 1.276 46.498 45.100 0.204 0.000 0.775 78 G HN 0.722 nan 8.290 nan 0.000 0.548 79 L N 0.672 121.927 121.223 0.054 0.000 2.275 79 L HA -0.053 4.287 4.340 0.000 0.000 0.215 79 L C 3.004 179.879 176.870 0.008 0.000 1.119 79 L CA 1.012 55.873 54.840 0.035 0.000 0.790 79 L CB -0.708 41.363 42.059 0.019 0.000 0.919 79 L HN 0.144 nan 8.230 nan 0.000 0.443 80 T N -1.374 113.115 114.554 -0.107 0.000 2.685 80 T HA -0.221 4.129 4.350 0.000 0.000 0.268 80 T C 1.519 176.135 174.700 -0.140 0.000 1.034 80 T CA 1.479 63.458 62.100 -0.201 0.000 1.149 80 T CB -0.317 68.285 68.868 -0.444 0.000 0.860 80 T HN 0.463 nan 8.240 nan 0.000 0.449 81 H N 0.043 119.237 119.070 0.207 0.000 2.575 81 H HA 0.238 4.794 4.556 0.000 0.000 0.267 81 H C 2.165 177.708 175.328 0.359 0.000 0.966 81 H CA 1.381 57.567 56.048 0.229 0.000 1.165 81 H CB 0.129 30.012 29.762 0.200 0.000 1.433 81 H HN 0.575 nan 8.280 nan 0.000 0.544 82 T N -3.419 111.364 114.554 0.381 0.000 2.980 82 T HA 0.088 4.438 4.350 0.000 0.000 0.252 82 T C 0.964 175.673 174.700 0.014 0.000 0.962 82 T CA -0.209 62.046 62.100 0.258 0.000 0.932 82 T CB 0.102 69.052 68.868 0.137 0.000 1.188 82 T HN 0.036 nan 8.240 nan 0.000 0.500 83 S N 1.440 117.120 115.700 -0.033 0.000 2.404 83 S HA 0.465 4.935 4.470 0.000 0.000 0.309 83 S C 1.108 175.517 174.600 -0.319 0.000 1.076 83 S CA -0.612 57.495 58.200 -0.154 0.000 1.095 83 S CB 0.634 63.796 63.200 -0.063 0.000 0.972 83 S HN 0.234 nan 8.310 nan 0.000 0.484 84 V N 5.670 125.316 119.914 -0.446 0.000 2.548 84 V HA -0.061 4.059 4.120 0.000 0.000 0.249 84 V C 2.635 178.626 176.094 -0.172 0.000 1.055 84 V CA 1.922 63.983 62.300 -0.398 0.000 1.065 84 V CB -1.073 30.528 31.823 -0.370 0.000 0.681 84 V HN 0.914 nan 8.190 nan 0.000 0.462 85 A N -0.079 122.663 122.820 -0.129 0.000 1.933 85 A HA -0.199 4.121 4.320 0.000 0.000 0.218 85 A C 2.157 179.711 177.584 -0.050 0.000 1.175 85 A CA 1.994 53.991 52.037 -0.067 0.000 0.628 85 A CB -0.488 18.478 19.000 -0.056 0.000 0.814 85 A HN 0.448 nan 8.150 nan 0.000 0.444 86 L N -0.327 120.859 121.223 -0.061 0.000 2.056 86 L HA -0.072 4.268 4.340 0.000 0.000 0.207 86 L C 2.516 179.375 176.870 -0.019 0.000 1.078 86 L CA 2.100 56.914 54.840 -0.043 0.000 0.749 86 L CB -0.473 41.568 42.059 -0.031 0.000 0.901 86 L HN 0.477 nan 8.230 nan 0.000 0.433 87 R N -0.555 119.935 120.500 -0.016 0.000 2.091 87 R HA -0.188 4.153 4.340 0.000 0.000 0.238 87 R C 1.798 178.109 176.300 0.018 0.000 1.136 87 R CA 1.959 58.070 56.100 0.017 0.000 0.959 87 R CB -0.389 29.931 30.300 0.034 0.000 0.856 87 R HN 0.388 nan 8.270 nan 0.000 0.437 88 D N 0.272 120.674 120.400 0.004 0.000 2.144 88 D HA -0.121 4.519 4.640 0.000 0.000 0.199 88 D C 1.712 178.040 176.300 0.047 0.000 0.984 88 D CA 1.500 55.513 54.000 0.022 0.000 0.834 88 D CB -0.202 40.606 40.800 0.013 0.000 0.955 88 D HN 0.408 nan 8.370 nan 0.000 0.465 89 A N 0.180 123.026 122.820 0.044 0.000 1.898 89 A HA -0.159 4.162 4.320 0.000 0.000 0.216 89 A C 2.459 180.074 177.584 0.051 0.000 1.181 89 A CA 1.092 53.169 52.037 0.066 0.000 0.620 89 A CB -0.814 18.151 19.000 -0.058 0.000 0.819 89 A HN 0.345 nan 8.150 nan 0.000 0.442 90 C N -0.814 118.502 119.300 0.027 0.000 2.432 90 C HA 0.158 4.618 4.460 0.000 0.000 0.282 90 C C 3.113 178.128 174.990 0.041 0.000 1.388 90 C CA 0.431 59.469 59.018 0.032 0.000 1.777 90 C CB -1.331 26.424 27.740 0.026 0.000 1.882 90 C HN 0.686 nan 8.230 nan 0.000 0.520 91 A N 0.146 122.992 122.820 0.044 0.000 2.121 91 A HA -0.150 4.170 4.320 0.000 0.000 0.218 91 A C 2.056 179.668 177.584 0.046 0.000 1.154 91 A CA 1.173 53.235 52.037 0.043 0.000 0.679 91 A CB -0.452 18.572 19.000 0.040 0.000 0.795 91 A HN 0.701 nan 8.150 nan 0.000 0.458 92 E N -0.485 119.750 120.200 0.058 0.000 2.285 92 E HA 0.034 4.384 4.350 0.000 0.000 0.194 92 E C -0.264 176.369 176.600 0.055 0.000 0.997 92 E CA -0.182 56.254 56.400 0.060 0.000 0.845 92 E CB -0.115 29.636 29.700 0.086 0.000 0.782 92 E HN 0.592 nan 8.360 nan 0.000 0.491 93 L N 1.752 123.007 121.223 0.055 0.000 2.534 93 L HA -0.033 4.307 4.340 0.000 0.000 0.271 93 L C 1.580 178.477 176.870 0.044 0.000 1.178 93 L CA -0.244 54.626 54.840 0.050 0.000 0.907 93 L CB 0.783 42.870 42.059 0.047 0.000 1.164 93 L HN 0.083 nan 8.230 nan 0.000 0.482 94 S N 1.659 117.385 115.700 0.043 0.000 2.458 94 S HA 0.147 4.617 4.470 0.000 0.000 0.223 94 S C 0.898 175.523 174.600 0.042 0.000 1.019 94 S CA 0.088 58.311 58.200 0.039 0.000 0.937 94 S CB 0.214 63.435 63.200 0.035 0.000 0.788 94 S HN 0.640 nan 8.310 nan 0.000 0.511 95 A N 2.731 125.577 122.820 0.045 0.000 2.304 95 A HA 0.664 4.984 4.320 0.000 0.000 0.271 95 A C -2.553 175.065 177.584 0.056 0.000 1.091 95 A CA -1.736 50.331 52.037 0.050 0.000 0.812 95 A CB -0.543 18.486 19.000 0.048 0.000 1.056 95 A HN 0.264 nan 8.150 nan 0.000 0.489 96 P HA 0.192 nan 4.420 nan 0.000 0.265 96 P C -0.890 176.444 177.300 0.056 0.000 1.187 96 P CA 0.235 63.384 63.100 0.081 0.000 0.766 96 P CB 0.263 32.054 31.700 0.152 0.000 0.820 97 L N 4.848 126.087 121.223 0.026 0.000 2.325 97 L HA 0.506 4.847 4.340 0.000 0.000 0.281 97 L C -1.065 175.783 176.870 -0.037 0.000 1.004 97 L CA -0.202 54.641 54.840 0.005 0.000 0.823 97 L CB 0.684 42.747 42.059 0.006 0.000 1.236 97 L HN 0.216 nan 8.230 nan 0.000 0.415 98 I N 4.381 124.920 120.570 -0.051 0.000 2.362 98 I HA 0.365 4.535 4.170 0.000 0.000 0.289 98 I C -0.077 175.965 176.117 -0.126 0.000 0.994 98 I CA -0.547 60.687 61.300 -0.111 0.000 1.158 98 I CB 1.689 39.612 38.000 -0.128 0.000 1.315 98 I HN 0.642 nan 8.210 nan 0.000 0.451 99 E N 6.096 126.205 120.200 -0.151 0.000 2.259 99 E HA 0.435 4.785 4.350 0.000 0.000 0.281 99 E C -1.436 174.969 176.600 -0.325 0.000 1.037 99 E CA -0.416 55.854 56.400 -0.217 0.000 0.854 99 E CB 1.295 30.903 29.700 -0.154 0.000 1.051 99 E HN 0.364 nan 8.360 nan 0.000 0.409 100 V N 5.643 125.269 119.914 -0.480 0.000 2.588 100 V HA 0.319 4.440 4.120 0.000 0.000 0.304 100 V C -0.777 174.900 176.094 -0.694 0.000 1.042 100 V CA -0.814 61.161 62.300 -0.542 0.000 0.877 100 V CB 1.835 33.253 31.823 -0.674 0.000 0.996 100 V HN 0.703 nan 8.190 nan 0.000 0.425 101 H N 4.293 123.265 119.070 -0.162 0.000 2.679 101 H HA 0.512 5.068 4.556 0.000 0.000 0.360 101 H C 0.682 175.994 175.328 -0.028 0.000 1.105 101 H CA -0.568 55.443 56.048 -0.061 0.000 1.196 101 H CB 2.504 32.258 29.762 -0.014 0.000 1.636 101 H HN 0.474 nan 8.280 nan 0.000 0.531 102 I N 1.098 121.789 120.570 0.201 0.000 2.133 102 I HA -0.190 3.980 4.170 0.000 0.000 0.238 102 I C 1.303 177.522 176.117 0.169 0.000 1.074 102 I CA 1.029 62.453 61.300 0.208 0.000 1.342 102 I CB 0.014 38.210 38.000 0.327 0.000 1.053 102 I HN 0.434 nan 8.210 nan 0.000 0.404 103 S N 1.124 116.938 115.700 0.189 0.000 2.617 103 S HA 0.105 4.575 4.470 0.000 0.000 0.269 103 S C 0.177 174.784 174.600 0.013 0.000 1.292 103 S CA -0.730 57.488 58.200 0.030 0.000 1.010 103 S CB 0.895 64.021 63.200 -0.124 0.000 0.944 103 S HN 0.240 nan 8.310 nan 0.000 0.536 104 N N 1.516 120.198 118.700 -0.030 0.000 2.402 104 N HA 0.040 4.780 4.740 0.000 0.000 0.259 104 N C 0.655 176.104 175.510 -0.102 0.000 1.167 104 N CA -0.092 52.941 53.050 -0.028 0.000 0.949 104 N CB 0.571 39.054 38.487 -0.007 0.000 1.212 104 N HN 0.545 nan 8.380 nan 0.000 0.493 105 V N 4.599 124.399 119.914 -0.190 0.000 2.913 105 V HA -0.114 4.006 4.120 0.000 0.000 0.260 105 V C 1.381 177.218 176.094 -0.429 0.000 1.098 105 V CA 1.380 63.475 62.300 -0.341 0.000 1.121 105 V CB -0.676 30.881 31.823 -0.443 0.000 0.714 105 V HN 0.701 nan 8.190 nan 0.000 0.487 106 H N -0.803 118.194 119.070 -0.121 0.000 2.563 106 H HA 0.300 4.856 4.556 0.000 0.000 0.264 106 H C 1.948 177.200 175.328 -0.128 0.000 0.957 106 H CA 0.898 56.866 56.048 -0.134 0.000 1.173 106 H CB 0.224 29.924 29.762 -0.105 0.000 1.420 106 H HN 0.509 nan 8.280 nan 0.000 0.551 107 A N 0.961 123.758 122.820 -0.038 0.000 2.275 107 A HA 0.135 4.455 4.320 0.000 0.000 0.212 107 A C 1.444 178.962 177.584 -0.110 0.000 1.201 107 A CA -0.148 51.853 52.037 -0.060 0.000 0.843 107 A CB 0.145 19.115 19.000 -0.050 0.000 0.873 107 A HN 0.175 nan 8.150 nan 0.000 0.492 108 R N -0.279 120.122 120.500 -0.165 0.000 3.091 108 R HA 0.451 4.791 4.340 0.000 0.000 0.197 108 R C -0.659 175.476 176.300 -0.275 0.000 1.554 108 R CA -0.894 55.077 56.100 -0.214 0.000 0.895 108 R CB -0.102 30.048 30.300 -0.249 0.000 2.235 108 R HN 0.199 nan 8.270 nan 0.000 0.512 109 E N 1.723 121.670 120.200 -0.422 0.000 2.398 109 E HA -0.063 4.287 4.350 0.000 0.000 0.263 109 E C 0.654 176.902 176.600 -0.586 0.000 1.046 109 E CA 0.065 56.118 56.400 -0.579 0.000 0.908 109 E CB 0.505 29.566 29.700 -1.065 0.000 0.963 109 E HN 0.347 nan 8.360 nan 0.000 0.431 110 E N 1.828 121.815 120.200 -0.356 0.000 2.118 110 E HA -0.180 4.170 4.350 0.000 0.000 0.195 110 E C 1.569 178.114 176.600 -0.092 0.000 0.992 110 E CA 0.999 57.305 56.400 -0.157 0.000 0.804 110 E CB -0.092 29.610 29.700 0.003 0.000 0.741 110 E HN 0.656 nan 8.360 nan 0.000 0.458 111 F N -0.434 119.510 119.950 -0.011 0.000 2.546 111 F HA 0.084 4.611 4.527 0.000 0.000 0.298 111 F C 1.772 177.476 175.800 -0.160 0.000 1.120 111 F CA 0.420 58.423 58.000 0.005 0.000 1.456 111 F CB -0.444 38.539 39.000 -0.029 0.000 1.088 111 F HN -0.170 nan 8.300 nan 0.000 0.572 112 R N 0.550 120.748 120.500 -0.504 0.000 2.317 112 R HA 0.201 4.541 4.340 0.000 0.000 0.208 112 R C 1.264 177.350 176.300 -0.357 0.000 0.914 112 R CA 0.022 55.711 56.100 -0.686 0.000 1.060 112 R CB -0.080 29.785 30.300 -0.724 0.000 1.015 112 R HN 0.341 nan 8.270 nan 0.000 0.498 113 R N 0.041 120.339 120.500 -0.337 0.000 2.359 113 R HA 0.103 4.443 4.340 0.000 0.000 0.231 113 R C 0.022 176.030 176.300 -0.487 0.000 0.913 113 R CA 0.275 56.129 56.100 -0.409 0.000 1.075 113 R CB 0.456 30.501 30.300 -0.424 0.000 1.087 113 R HN 0.275 nan 8.270 nan 0.000 0.515 114 H N -0.452 118.637 119.070 0.032 0.000 2.587 114 H HA 0.106 4.662 4.556 0.000 0.000 0.245 114 H C -0.142 175.150 175.328 -0.059 0.000 1.238 114 H CA -0.352 55.687 56.048 -0.015 0.000 0.963 114 H CB 0.611 30.336 29.762 -0.061 0.000 1.904 114 H HN -0.042 nan 8.280 nan 0.000 0.584 115 S N 0.622 116.378 115.700 0.092 0.000 2.593 115 S HA -0.125 4.345 4.470 0.000 0.000 0.300 115 S C 1.000 175.611 174.600 0.017 0.000 1.267 115 S CA -0.122 58.124 58.200 0.075 0.000 1.065 115 S CB 0.187 63.445 63.200 0.097 0.000 0.807 115 S HN 0.330 nan 8.310 nan 0.000 0.499 116 Y N 3.753 124.103 120.300 0.084 0.000 2.509 116 Y HA 0.090 4.640 4.550 -0.000 0.000 0.293 116 Y C 1.654 177.580 175.900 0.044 0.000 1.133 116 Y CA 0.821 58.959 58.100 0.062 0.000 1.283 116 Y CB -0.048 38.441 38.460 0.048 0.000 1.001 116 Y HN 0.604 nan 8.280 nan 0.000 0.555 117 L N -2.362 118.963 121.223 0.171 0.000 2.298 117 L HA -0.052 4.288 4.340 0.000 0.000 0.209 117 L C 2.293 179.205 176.870 0.070 0.000 1.084 117 L CA 0.392 55.295 54.840 0.104 0.000 0.816 117 L CB -0.453 41.649 42.059 0.071 0.000 0.967 117 L HN -0.056 nan 8.230 nan 0.000 0.460 118 S N 0.795 116.538 115.700 0.072 0.000 2.365 118 S HA -0.121 4.350 4.470 0.000 0.000 0.225 118 S C -0.434 174.189 174.600 0.038 0.000 1.039 118 S CA 1.707 59.937 58.200 0.050 0.000 1.033 118 S CB -1.117 62.121 63.200 0.065 0.000 0.887 118 S HN 0.301 nan 8.310 nan 0.000 0.447 119 P HA 0.006 nan 4.420 nan 0.000 0.222 119 P C 1.113 178.436 177.300 0.038 0.000 1.147 119 P CA 0.773 63.898 63.100 0.042 0.000 0.790 119 P CB -0.171 31.562 31.700 0.055 0.000 0.780 120 I N -5.467 115.129 120.570 0.043 0.000 4.070 120 I HA 0.358 4.528 4.170 0.000 0.000 0.328 120 I C 0.934 177.064 176.117 0.022 0.000 1.298 120 I CA -0.652 60.670 61.300 0.036 0.000 1.173 120 I CB -0.877 37.151 38.000 0.047 0.000 1.051 120 I HN -0.274 nan 8.210 nan 0.000 0.409 121 A N 0.970 123.796 122.820 0.011 0.000 2.313 121 A HA 0.489 4.809 4.320 0.000 0.000 0.261 121 A C 1.376 178.944 177.584 -0.027 0.000 1.090 121 A CA 0.334 52.364 52.037 -0.011 0.000 0.807 121 A CB 0.022 19.005 19.000 -0.027 0.000 1.055 121 A HN 0.317 nan 8.150 nan 0.000 0.492 122 T N 0.429 114.956 114.554 -0.046 0.000 2.770 122 T HA 0.283 4.634 4.350 0.000 0.000 0.263 122 T C 0.982 175.603 174.700 -0.132 0.000 1.039 122 T CA 1.492 63.550 62.100 -0.069 0.000 1.142 122 T CB -0.208 68.623 68.868 -0.062 0.000 0.868 122 T HN 1.186 nan 8.240 nan 0.000 0.435 123 G N -0.361 108.331 108.800 -0.179 0.000 2.682 123 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 123 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 123 G C -2.049 172.754 174.900 -0.162 0.000 1.425 123 G CA -0.588 44.388 45.100 -0.207 0.000 0.807 123 G HN 0.144 nan 8.290 nan 0.000 0.482 124 V N 0.468 120.302 119.914 -0.133 0.000 2.686 124 V HA 0.541 4.661 4.120 0.000 0.000 0.306 124 V C -0.595 175.445 176.094 -0.089 0.000 1.065 124 V CA -0.525 61.719 62.300 -0.094 0.000 0.894 124 V CB 1.658 33.472 31.823 -0.014 0.000 1.004 124 V HN 0.659 nan 8.190 nan 0.000 0.424 125 I N 4.336 124.839 120.570 -0.112 0.000 2.406 125 I HA 0.672 4.842 4.170 0.000 0.000 0.290 125 I C -0.874 175.213 176.117 -0.050 0.000 0.999 125 I CA -0.825 60.422 61.300 -0.088 0.000 1.124 125 I CB 2.086 40.012 38.000 -0.123 0.000 1.289 125 I HN 0.295 nan 8.210 nan 0.000 0.441 126 V N 4.465 124.388 119.914 0.015 0.000 2.760 126 V HA 0.623 4.743 4.120 0.000 0.000 0.309 126 V C 0.650 176.776 176.094 0.053 0.000 1.077 126 V CA 0.027 62.371 62.300 0.072 0.000 0.910 126 V CB 1.745 33.651 31.823 0.138 0.000 1.008 126 V HN 1.011 nan 8.190 nan 0.000 0.424 127 G N 3.924 112.756 108.800 0.053 0.000 2.159 127 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 127 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 127 G C 0.342 175.259 174.900 0.029 0.000 0.977 127 G CA 0.475 45.597 45.100 0.037 0.000 0.652 127 G HN 0.683 nan 8.290 nan 0.000 0.531 128 L N 0.446 121.685 121.223 0.027 0.000 2.741 128 L HA 0.466 4.806 4.340 0.000 0.000 0.237 128 L C 1.835 178.731 176.870 0.043 0.000 1.178 128 L CA 0.219 55.074 54.840 0.025 0.000 0.973 128 L CB -0.374 41.692 42.059 0.011 0.000 1.255 128 L HN 0.908 nan 8.230 nan 0.000 0.498 129 G N 0.910 109.748 108.800 0.064 0.000 2.569 129 G HA2 -0.357 3.603 3.960 0.000 0.000 0.259 129 G HA3 -0.357 3.603 3.960 0.000 0.000 0.259 129 G C 0.522 175.507 174.900 0.142 0.000 1.263 129 G CA 0.130 45.291 45.100 0.102 0.000 0.928 129 G HN 0.035 nan 8.290 nan 0.000 0.572 130 I N 0.844 121.513 120.570 0.166 0.000 2.264 130 I HA -0.134 4.036 4.170 0.000 0.000 0.248 130 I C 2.883 179.137 176.117 0.228 0.000 1.111 130 I CA 2.538 63.976 61.300 0.229 0.000 1.382 130 I CB -0.313 37.756 38.000 0.115 0.000 1.060 130 I HN 0.626 nan 8.210 nan 0.000 0.418 131 Q N 0.034 119.909 119.800 0.125 0.000 2.364 131 Q HA -0.162 4.178 4.340 0.000 0.000 0.209 131 Q C 2.255 178.301 176.000 0.077 0.000 0.977 131 Q CA 1.182 57.040 55.803 0.091 0.000 0.885 131 Q CB -0.307 28.464 28.738 0.056 0.000 0.941 131 Q HN 0.634 nan 8.270 nan 0.000 0.464 132 G N -0.183 108.643 108.800 0.045 0.000 2.469 132 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 132 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 132 G C 0.845 175.691 174.900 -0.090 0.000 1.150 132 G CA 0.970 46.034 45.100 -0.060 0.000 0.763 132 G HN 0.414 nan 8.290 nan 0.000 0.561 133 Y N 0.591 120.886 120.300 -0.008 0.000 2.181 133 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 133 Y C 2.831 178.727 175.900 -0.006 0.000 1.146 133 Y CA 1.009 59.100 58.100 -0.016 0.000 1.164 133 Y CB -0.264 38.180 38.460 -0.026 0.000 0.982 133 Y HN 0.081 nan 8.280 nan 0.000 0.515 134 L N -0.766 120.554 121.223 0.161 0.000 2.093 134 L HA -0.187 4.153 4.340 0.000 0.000 0.208 134 L C 2.081 178.995 176.870 0.073 0.000 1.085 134 L CA 1.008 55.904 54.840 0.094 0.000 0.755 134 L CB -0.691 41.410 42.059 0.070 0.000 0.904 134 L HN 0.283 nan 8.230 nan 0.000 0.435 135 L N -0.108 121.151 121.223 0.059 0.000 2.109 135 L HA -0.101 4.239 4.340 0.000 0.000 0.207 135 L C 2.923 179.833 176.870 0.066 0.000 1.086 135 L CA 0.902 55.773 54.840 0.052 0.000 0.760 135 L CB -0.741 41.335 42.059 0.028 0.000 0.910 135 L HN 0.203 nan 8.230 nan 0.000 0.437 136 A N 0.294 123.136 122.820 0.037 0.000 1.933 136 A HA -0.155 4.166 4.320 0.000 0.000 0.218 136 A C 2.294 179.947 177.584 0.115 0.000 1.175 136 A CA 1.326 53.388 52.037 0.041 0.000 0.628 136 A CB -0.638 18.348 19.000 -0.023 0.000 0.814 136 A HN 0.334 nan 8.150 nan 0.000 0.444 137 L N -1.256 120.026 121.223 0.099 0.000 2.046 137 L HA -0.193 4.147 4.340 0.000 0.000 0.208 137 L C 2.839 179.768 176.870 0.099 0.000 1.077 137 L CA 1.839 56.735 54.840 0.093 0.000 0.747 137 L CB -0.391 41.709 42.059 0.069 0.000 0.896 137 L HN 0.456 nan 8.230 nan 0.000 0.432 138 R N -0.958 119.603 120.500 0.101 0.000 2.096 138 R HA -0.242 4.098 4.340 0.000 0.000 0.235 138 R C 2.415 178.793 176.300 0.130 0.000 1.127 138 R CA 1.554 57.710 56.100 0.093 0.000 0.968 138 R CB -0.385 29.964 30.300 0.080 0.000 0.861 138 R HN 0.307 nan 8.270 nan 0.000 0.440 139 Y N 0.838 121.175 120.300 0.060 0.000 2.181 139 Y HA -0.182 4.369 4.550 0.000 0.000 0.288 139 Y C 1.676 177.675 175.900 0.165 0.000 1.146 139 Y CA 1.696 59.858 58.100 0.102 0.000 1.164 139 Y CB -0.120 38.347 38.460 0.010 0.000 0.982 139 Y HN 0.035 nan 8.280 nan 0.000 0.515 140 L N -0.301 121.026 121.223 0.172 0.000 2.217 140 L HA -0.122 4.218 4.340 0.000 0.000 0.211 140 L C 2.705 179.585 176.870 0.018 0.000 1.107 140 L CA 0.826 55.720 54.840 0.090 0.000 0.783 140 L CB -0.787 41.352 42.059 0.133 0.000 0.919 140 L HN 0.348 nan 8.230 nan 0.000 0.442 141 A N -0.228 122.602 122.820 0.017 0.000 1.969 141 A HA -0.176 4.144 4.320 0.000 0.000 0.218 141 A C 2.085 179.632 177.584 -0.062 0.000 1.169 141 A CA 1.403 53.433 52.037 -0.012 0.000 0.635 141 A CB -0.207 18.795 19.000 0.002 0.000 0.810 141 A HN 0.291 nan 8.150 nan 0.000 0.445 142 E N -1.136 119.005 120.200 -0.098 0.000 2.442 142 E HA 0.130 4.480 4.350 0.000 0.000 0.195 142 E C 0.008 176.328 176.600 -0.467 0.000 1.030 142 E CA 0.351 56.610 56.400 -0.235 0.000 0.869 142 E CB 0.069 29.634 29.700 -0.225 0.000 0.857 142 E HN 0.806 nan 8.360 nan 0.000 0.505 143 H N 0.000 118.897 119.070 -0.288 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.886 56.048 -0.271 0.000 1.023 143 H CB 0.000 29.457 29.762 -0.508 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496