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 3d5a_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.091 176.300 -0.348 0.000 2.045 5 D CA 0.000 53.815 54.000 -0.309 0.000 0.868 5 D CB 0.000 40.658 40.800 -0.237 0.000 0.688 6 F N 1.032 120.983 119.950 0.001 0.000 2.362 6 F HA 0.461 4.988 4.527 0.000 0.000 0.311 6 F C 1.352 177.152 175.800 -0.001 0.000 1.161 6 F CA -1.015 56.984 58.000 -0.002 0.000 1.085 6 F CB 0.535 39.532 39.000 -0.005 0.000 1.311 6 F HN -0.188 nan 8.300 nan 0.000 0.524 7 E N 1.451 121.775 120.200 0.206 0.000 2.376 7 E HA 0.020 4.370 4.350 0.000 0.000 0.266 7 E C -0.766 175.890 176.600 0.093 0.000 1.009 7 E CA -0.042 56.422 56.400 0.107 0.000 0.902 7 E CB 0.432 30.178 29.700 0.077 0.000 0.972 7 E HN 0.460 nan 8.360 nan 0.000 0.439 8 E N 4.714 124.954 120.200 0.066 0.000 2.195 8 E HA 0.395 4.745 4.350 0.000 0.000 0.271 8 E C -1.298 175.324 176.600 0.036 0.000 0.923 8 E CA -0.758 55.675 56.400 0.054 0.000 0.790 8 E CB 1.219 30.954 29.700 0.057 0.000 1.155 8 E HN 0.544 nan 8.360 nan 0.000 0.402 9 K N 4.367 124.784 120.400 0.030 0.000 2.569 9 K HA 0.194 4.514 4.320 0.000 0.000 0.259 9 K C -0.453 176.161 176.600 0.023 0.000 0.932 9 K CA -0.734 55.566 56.287 0.023 0.000 0.833 9 K CB 1.074 33.584 32.500 0.016 0.000 1.340 9 K HN 0.534 nan 8.250 nan 0.000 0.429 10 M N 3.804 123.420 119.600 0.026 0.000 2.371 10 M HA 0.331 4.811 4.480 0.000 0.000 0.301 10 M C -0.213 176.104 176.300 0.028 0.000 1.173 10 M CA -0.222 55.099 55.300 0.035 0.000 1.020 10 M CB 0.143 32.770 32.600 0.045 0.000 1.490 10 M HN 0.644 nan 8.290 nan 0.000 0.485 11 I N 0.660 121.251 120.570 0.035 0.000 3.098 11 I HA 0.290 4.460 4.170 0.000 0.000 0.241 11 I C 0.624 176.760 176.117 0.031 0.000 1.081 11 I CA 0.723 62.036 61.300 0.022 0.000 1.487 11 I CB -0.498 37.505 38.000 0.005 0.000 1.366 11 I HN 0.724 nan 8.210 nan 0.000 0.463 12 L N 0.012 121.266 121.223 0.052 0.000 2.469 12 L HA 0.635 4.975 4.340 0.000 0.000 0.256 12 L C -1.554 175.382 176.870 0.110 0.000 1.006 12 L CA -0.946 53.932 54.840 0.063 0.000 0.832 12 L CB 1.774 43.860 42.059 0.045 0.000 1.421 12 L HN 0.013 nan 8.230 nan 0.000 0.410 13 I N 2.358 122.993 120.570 0.109 0.000 2.542 13 I HA 0.480 4.650 4.170 0.000 0.000 0.278 13 I C 0.370 176.588 176.117 0.167 0.000 1.069 13 I CA -0.277 61.111 61.300 0.147 0.000 1.100 13 I CB 1.253 39.310 38.000 0.096 0.000 1.204 13 I HN 0.785 nan 8.210 nan 0.000 0.470 14 R N 4.357 124.979 120.500 0.205 0.000 2.541 14 R HA 0.687 5.027 4.340 0.000 0.000 0.263 14 R C -0.098 176.353 176.300 0.250 0.000 1.112 14 R CA -0.895 55.319 56.100 0.190 0.000 1.170 14 R CB 1.187 31.584 30.300 0.161 0.000 1.167 14 R HN 0.495 nan 8.270 nan 0.000 0.582 15 R N 1.192 121.806 120.500 0.189 0.000 2.487 15 R HA 0.128 4.468 4.340 0.000 0.000 0.288 15 R C -1.182 175.185 176.300 0.112 0.000 1.394 15 R CA -0.263 55.910 56.100 0.121 0.000 1.155 15 R CB 1.415 31.784 30.300 0.114 0.000 1.156 15 R HN 0.844 nan 8.270 nan 0.000 0.553 16 T N 1.377 115.972 114.554 0.069 0.000 2.909 16 T HA 0.698 5.048 4.350 0.000 0.000 0.289 16 T C -0.107 174.605 174.700 0.021 0.000 1.005 16 T CA -0.109 62.028 62.100 0.061 0.000 1.084 16 T CB 1.322 70.216 68.868 0.043 0.000 0.975 16 T HN 0.614 nan 8.240 nan 0.000 0.509 17 A N 3.736 126.502 122.820 -0.090 0.000 2.414 17 A HA 0.927 5.247 4.320 0.000 0.000 0.278 17 A C -0.749 176.675 177.584 -0.266 0.000 1.228 17 A CA -1.090 50.719 52.037 -0.381 0.000 0.857 17 A CB 1.277 19.814 19.000 -0.772 0.000 1.389 17 A HN 0.882 nan 8.150 nan 0.000 0.452 18 R N 0.123 120.430 120.500 -0.322 0.000 2.515 18 R HA 0.409 4.749 4.340 0.000 0.000 0.291 18 R C -1.147 175.042 176.300 -0.186 0.000 1.046 18 R CA -0.783 55.201 56.100 -0.193 0.000 0.914 18 R CB 1.590 31.804 30.300 -0.144 0.000 1.191 18 R HN 0.597 nan 8.270 nan 0.000 0.435 19 M N 2.671 122.192 119.600 -0.132 0.000 2.245 19 M HA 0.142 4.622 4.480 0.000 0.000 0.344 19 M C -0.033 176.218 176.300 -0.082 0.000 1.170 19 M CA 0.979 56.217 55.300 -0.104 0.000 1.135 19 M CB 0.771 33.327 32.600 -0.074 0.000 1.574 19 M HN 0.585 nan 8.290 nan 0.000 0.452 20 Q N 1.930 121.687 119.800 -0.072 0.000 2.574 20 Q HA 0.364 4.704 4.340 0.000 0.000 0.265 20 Q C -1.677 174.298 176.000 -0.042 0.000 0.975 20 Q CA -0.469 55.302 55.803 -0.053 0.000 0.923 20 Q CB 1.557 30.261 28.738 -0.056 0.000 1.518 20 Q HN 0.830 nan 8.270 nan 0.000 0.401 21 A N 1.649 124.451 122.820 -0.030 0.000 2.572 21 A HA 0.363 4.683 4.320 0.000 0.000 0.256 21 A C 1.212 178.784 177.584 -0.021 0.000 1.041 21 A CA 2.014 54.038 52.037 -0.022 0.000 0.790 21 A CB -1.010 17.980 19.000 -0.017 0.000 0.947 21 A HN 1.647 nan 8.150 nan 0.000 0.518 22 G N 1.854 110.644 108.800 -0.018 0.000 3.700 22 G HA2 0.218 4.178 3.960 0.000 0.000 0.211 22 G HA3 0.218 4.178 3.960 0.000 0.000 0.211 22 G C 0.931 175.821 174.900 -0.015 0.000 1.777 22 G CA 0.498 45.590 45.100 -0.013 0.000 1.460 22 G HN 2.208 nan 8.290 nan 0.000 0.615 23 G N -0.294 108.491 108.800 -0.025 0.000 3.247 23 G HA2 0.736 4.696 3.960 0.000 0.000 0.226 23 G HA3 0.736 4.696 3.960 0.000 0.000 0.226 23 G C -0.607 174.247 174.900 -0.077 0.000 1.220 23 G CA 0.206 45.287 45.100 -0.032 0.000 0.875 23 G HN 1.327 nan 8.290 nan 0.000 0.606 24 R N 0.373 120.802 120.500 -0.120 0.000 2.721 24 R HA 0.527 4.867 4.340 0.000 0.000 0.272 24 R C -0.729 175.298 176.300 -0.454 0.000 1.721 24 R CA -0.824 55.115 56.100 -0.269 0.000 1.325 24 R CB 1.092 31.210 30.300 -0.304 0.000 1.271 24 R HN 0.231 nan 8.270 nan 0.000 0.556 25 R N 1.333 121.657 120.500 -0.294 0.000 2.827 25 R HA 0.332 4.672 4.340 0.000 0.000 0.269 25 R C -0.509 175.515 176.300 -0.460 0.000 1.048 25 R CA 0.497 56.470 56.100 -0.212 0.000 1.173 25 R CB 0.176 30.432 30.300 -0.073 0.000 1.070 25 R HN 0.372 nan 8.270 nan 0.000 0.498 26 F N -0.715 119.150 119.950 -0.141 0.000 2.639 26 F HA 0.618 5.145 4.527 0.000 0.000 0.339 26 F C 0.184 175.798 175.800 -0.310 0.000 1.071 26 F CA -0.844 56.990 58.000 -0.276 0.000 0.994 26 F CB 1.632 40.353 39.000 -0.464 0.000 1.341 26 F HN 0.041 nan 8.300 nan 0.000 0.498 27 R N 1.043 121.423 120.500 -0.201 0.000 2.585 27 R HA 0.329 4.669 4.340 0.000 0.000 0.288 27 R C -1.901 174.286 176.300 -0.188 0.000 1.194 27 R CA -0.499 55.504 56.100 -0.162 0.000 1.006 27 R CB 1.282 31.554 30.300 -0.045 0.000 1.229 27 R HN 0.394 nan 8.270 nan 0.000 0.412 28 F N 0.631 120.633 119.950 0.087 0.000 2.382 28 F HA 0.554 5.081 4.527 0.000 0.000 0.331 28 F C 1.417 177.239 175.800 0.037 0.000 1.121 28 F CA -0.160 57.883 58.000 0.070 0.000 1.183 28 F CB 1.171 40.197 39.000 0.044 0.000 1.207 28 F HN 0.448 nan 8.300 nan 0.000 0.555 29 G N 0.239 109.195 108.800 0.259 0.000 2.687 29 G HA2 0.678 4.638 3.960 0.000 0.000 0.301 29 G HA3 0.678 4.638 3.960 0.000 0.000 0.301 29 G C -1.936 173.140 174.900 0.293 0.000 1.416 29 G CA -0.860 44.323 45.100 0.138 0.000 1.005 29 G HN 0.879 nan 8.290 nan 0.000 0.509 30 A N 2.444 125.366 122.820 0.169 0.000 2.356 30 A HA 0.752 5.072 4.320 0.000 0.000 0.310 30 A C -0.806 177.022 177.584 0.407 0.000 1.075 30 A CA -0.584 51.613 52.037 0.266 0.000 0.746 30 A CB 1.520 20.597 19.000 0.127 0.000 1.221 30 A HN 0.841 nan 8.150 nan 0.000 0.443 31 L N 3.499 124.965 121.223 0.405 0.000 2.276 31 L HA 0.683 5.023 4.340 0.000 0.000 0.286 31 L C -1.139 175.818 176.870 0.144 0.000 1.061 31 L CA -0.443 54.586 54.840 0.314 0.000 0.807 31 L CB 1.209 43.318 42.059 0.084 0.000 1.177 31 L HN 0.500 nan 8.230 nan 0.000 0.429 32 V N 4.994 124.976 119.914 0.112 0.000 2.925 32 V HA 0.576 4.696 4.120 0.000 0.000 0.311 32 V C -0.580 175.530 176.094 0.026 0.000 1.104 32 V CA -0.628 61.710 62.300 0.063 0.000 0.954 32 V CB 2.370 34.237 31.823 0.073 0.000 1.022 32 V HN 0.470 nan 8.190 nan 0.000 0.427 33 V N 3.464 123.383 119.914 0.010 0.000 2.876 33 V HA 0.751 4.871 4.120 0.000 0.000 0.312 33 V C -0.580 175.512 176.094 -0.005 0.000 1.085 33 V CA -0.617 61.673 62.300 -0.016 0.000 0.945 33 V CB 2.192 33.994 31.823 -0.036 0.000 1.017 33 V HN 0.639 nan 8.190 nan 0.000 0.428 34 V N 0.928 120.829 119.914 -0.022 0.000 3.074 34 V HA 1.078 5.198 4.120 0.000 0.000 0.314 34 V C 0.289 176.346 176.094 -0.062 0.000 1.117 34 V CA -0.205 62.096 62.300 0.001 0.000 1.014 34 V CB 1.956 33.807 31.823 0.045 0.000 1.057 34 V HN 1.290 nan 8.190 nan 0.000 0.438 35 G N 0.695 109.487 108.800 -0.014 0.000 2.402 35 G HA2 0.377 4.337 3.960 0.000 0.000 0.301 35 G HA3 0.377 4.337 3.960 0.000 0.000 0.301 35 G C -0.658 174.298 174.900 0.093 0.000 1.615 35 G CA 0.075 45.123 45.100 -0.087 0.000 0.889 35 G HN 0.749 nan 8.290 nan 0.000 0.647 36 D N 0.340 120.825 120.400 0.140 0.000 2.328 36 D HA 0.017 4.657 4.640 0.000 0.000 0.226 36 D C 0.957 177.322 176.300 0.108 0.000 1.066 36 D CA -0.385 53.770 54.000 0.257 0.000 0.861 36 D CB 0.009 41.068 40.800 0.432 0.000 0.912 36 D HN 0.660 nan 8.370 nan 0.000 0.521 37 R N -0.324 120.205 120.500 0.048 0.000 3.423 37 R HA -0.199 4.141 4.340 0.000 0.000 0.271 37 R C -0.429 175.882 176.300 0.019 0.000 1.093 37 R CA 0.787 56.900 56.100 0.023 0.000 0.730 37 R CB -2.370 27.947 30.300 0.028 0.000 1.190 37 R HN 0.501 nan 8.270 nan 0.000 0.437 38 Q N -1.253 118.553 119.800 0.010 0.000 4.095 38 Q HA 0.241 4.581 4.340 0.000 0.000 0.145 38 Q C 0.496 176.492 176.000 -0.008 0.000 0.849 38 Q CA 0.599 56.407 55.803 0.008 0.000 0.832 38 Q CB 0.389 29.143 28.738 0.028 0.000 1.511 38 Q HN 0.428 nan 8.270 nan 0.000 0.477 39 G N 1.981 110.762 108.800 -0.031 0.000 2.458 39 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 39 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 39 G C -0.020 174.826 174.900 -0.090 0.000 1.113 39 G CA 0.166 45.239 45.100 -0.045 0.000 0.655 39 G HN 0.402 nan 8.290 nan 0.000 0.513 40 R N 0.863 121.287 120.500 -0.126 0.000 2.210 40 R HA 0.566 4.907 4.340 0.000 0.000 0.338 40 R C 0.052 176.133 176.300 -0.366 0.000 1.062 40 R CA 0.442 56.371 56.100 -0.286 0.000 0.902 40 R CB 0.861 30.917 30.300 -0.407 0.000 1.050 40 R HN 1.057 nan 8.270 nan 0.000 0.461 41 V N -0.963 118.766 119.914 -0.308 0.000 2.932 41 V HA 0.913 5.033 4.120 0.000 0.000 0.307 41 V C -0.080 175.883 176.094 -0.218 0.000 1.147 41 V CA -1.141 61.007 62.300 -0.254 0.000 0.951 41 V CB 2.304 34.035 31.823 -0.154 0.000 1.031 41 V HN 0.704 nan 8.190 nan 0.000 0.426 42 G N 2.142 110.830 108.800 -0.188 0.000 2.638 42 G HA2 0.711 4.671 3.960 0.000 0.000 0.302 42 G HA3 0.711 4.671 3.960 0.000 0.000 0.302 42 G C -1.864 172.972 174.900 -0.106 0.000 1.365 42 G CA -0.839 44.176 45.100 -0.142 0.000 0.987 42 G HN 1.200 nan 8.290 nan 0.000 0.495 43 L N 1.728 122.884 121.223 -0.112 0.000 2.346 43 L HA 0.924 5.264 4.340 0.000 0.000 0.276 43 L C 0.110 176.920 176.870 -0.099 0.000 1.006 43 L CA -0.555 54.217 54.840 -0.113 0.000 0.817 43 L CB 1.983 43.940 42.059 -0.170 0.000 1.272 43 L HN 0.738 nan 8.230 nan 0.000 0.421 44 G N 3.137 111.911 108.800 -0.042 0.000 2.682 44 G HA2 0.489 4.449 3.960 0.000 0.000 0.300 44 G HA3 0.489 4.449 3.960 0.000 0.000 0.300 44 G C -2.190 172.760 174.900 0.083 0.000 1.391 44 G CA -0.383 44.724 45.100 0.011 0.000 0.990 44 G HN 0.418 nan 8.290 nan 0.000 0.501 45 F N 2.762 122.626 119.950 -0.144 0.000 2.382 45 F HA 0.687 5.214 4.527 0.000 0.000 0.361 45 F C 0.335 176.041 175.800 -0.156 0.000 1.109 45 F CA -1.440 56.490 58.000 -0.115 0.000 1.031 45 F CB 1.464 40.397 39.000 -0.111 0.000 1.234 45 F HN 0.572 nan 8.300 nan 0.000 0.445 46 G N 4.946 113.510 108.800 -0.394 0.000 2.322 46 G HA2 0.512 4.472 3.960 0.000 0.000 0.309 46 G HA3 0.512 4.472 3.960 0.000 0.000 0.309 46 G C -1.190 173.415 174.900 -0.491 0.000 1.121 46 G CA -0.683 44.218 45.100 -0.332 0.000 0.886 46 G HN 0.478 nan 8.290 nan 0.000 0.447 47 K N 0.570 120.722 120.400 -0.414 0.000 2.182 47 K HA 0.799 5.119 4.320 0.000 0.000 0.262 47 K C -0.115 176.454 176.600 -0.052 0.000 0.957 47 K CA -0.202 55.922 56.287 -0.273 0.000 0.842 47 K CB 2.223 34.560 32.500 -0.273 0.000 1.099 47 K HN 0.769 nan 8.250 nan 0.000 0.438 48 A N 2.876 125.710 122.820 0.024 0.000 2.605 48 A HA 0.516 4.836 4.320 0.000 0.000 0.294 48 A C -2.645 175.032 177.584 0.155 0.000 1.062 48 A CA -1.358 50.727 52.037 0.082 0.000 0.682 48 A CB 1.138 20.189 19.000 0.084 0.000 1.278 48 A HN 0.472 nan 8.150 nan 0.000 0.410 49 P HA 0.267 nan 4.420 nan 0.000 0.271 49 P C -0.571 176.930 177.300 0.334 0.000 1.535 49 P CA 1.018 64.233 63.100 0.191 0.000 0.820 49 P CB 0.034 31.803 31.700 0.116 0.000 1.606 50 E N -1.994 118.446 120.200 0.400 0.000 2.537 50 E HA 0.109 4.459 4.350 0.000 0.000 0.301 50 E C 0.530 177.114 176.600 -0.026 0.000 0.990 50 E CA -0.404 56.125 56.400 0.215 0.000 0.828 50 E CB 0.381 30.133 29.700 0.086 0.000 1.243 50 E HN -0.338 nan 8.360 nan 0.000 0.414 51 V N 5.187 124.796 119.914 -0.509 0.000 2.219 51 V HA -0.156 3.964 4.120 0.000 0.000 0.248 51 V C -1.207 174.792 176.094 -0.158 0.000 1.053 51 V CA 2.501 64.544 62.300 -0.428 0.000 1.009 51 V CB -1.217 30.246 31.823 -0.600 0.000 0.636 51 V HN 0.672 nan 8.190 nan 0.000 0.445 52 P HA -0.128 nan 4.420 nan 0.000 0.214 52 P C 1.979 179.263 177.300 -0.026 0.000 1.163 52 P CA 1.469 64.529 63.100 -0.067 0.000 0.883 52 P CB -0.124 31.538 31.700 -0.063 0.000 0.788 53 L N -0.939 120.275 121.223 -0.014 0.000 2.043 53 L HA -0.231 4.109 4.340 0.000 0.000 0.212 53 L C 2.516 179.407 176.870 0.035 0.000 1.075 53 L CA 1.793 56.642 54.840 0.015 0.000 0.752 53 L CB -1.407 40.670 42.059 0.029 0.000 0.891 53 L HN -0.032 nan 8.230 nan 0.000 0.432 54 A N -0.005 122.839 122.820 0.040 0.000 1.908 54 A HA -0.162 4.158 4.320 0.000 0.000 0.218 54 A C 2.334 179.946 177.584 0.045 0.000 1.181 54 A CA 2.008 54.074 52.037 0.048 0.000 0.627 54 A CB -0.884 18.154 19.000 0.065 0.000 0.818 54 A HN 0.221 nan 8.150 nan 0.000 0.445 55 V N -0.034 119.900 119.914 0.033 0.000 2.332 55 V HA -0.290 3.830 4.120 0.000 0.000 0.248 55 V C 2.736 178.862 176.094 0.053 0.000 1.055 55 V CA 2.139 64.463 62.300 0.041 0.000 1.038 55 V CB -0.843 30.993 31.823 0.021 0.000 0.651 55 V HN 0.621 nan 8.190 nan 0.000 0.450 56 Q N 0.486 120.312 119.800 0.042 0.000 2.050 56 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 56 Q C 2.365 178.407 176.000 0.069 0.000 0.980 56 Q CA 1.844 57.673 55.803 0.043 0.000 0.840 56 Q CB -0.153 28.598 28.738 0.022 0.000 0.898 56 Q HN 0.633 nan 8.270 nan 0.000 0.424 57 K N -0.186 120.268 120.400 0.091 0.000 2.026 57 K HA -0.106 4.214 4.320 0.000 0.000 0.208 57 K C 2.093 178.857 176.600 0.273 0.000 1.048 57 K CA 1.130 57.509 56.287 0.154 0.000 0.929 57 K CB -0.230 32.408 32.500 0.229 0.000 0.713 57 K HN 0.185 nan 8.250 nan 0.000 0.439 58 A N 1.505 124.456 122.820 0.219 0.000 1.986 58 A HA -0.157 4.163 4.320 0.000 0.000 0.220 58 A C 2.347 180.030 177.584 0.166 0.000 1.171 58 A CA 2.088 54.246 52.037 0.201 0.000 0.640 58 A CB -1.280 17.787 19.000 0.111 0.000 0.811 58 A HN 0.459 nan 8.150 nan 0.000 0.451 59 G N -1.227 107.647 108.800 0.123 0.000 2.587 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 59 G C 1.549 176.513 174.900 0.107 0.000 1.240 59 G CA 1.373 46.533 45.100 0.100 0.000 0.794 59 G HN 0.608 nan 8.290 nan 0.000 0.580 60 Y N 0.568 120.845 120.300 -0.038 0.000 2.165 60 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 60 Y C 2.653 178.502 175.900 -0.084 0.000 1.155 60 Y CA 1.451 59.490 58.100 -0.102 0.000 1.164 60 Y CB -0.500 37.832 38.460 -0.214 0.000 0.978 60 Y HN 0.275 nan 8.280 nan 0.000 0.513 61 Y N -0.274 119.950 120.300 -0.126 0.000 2.207 61 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 61 Y C 2.678 178.468 175.900 -0.183 0.000 1.156 61 Y CA 1.421 59.398 58.100 -0.204 0.000 1.182 61 Y CB -1.115 37.304 38.460 -0.067 0.000 0.979 61 Y HN 0.247 nan 8.280 nan 0.000 0.521 62 A N 0.224 123.075 122.820 0.051 0.000 1.854 62 A HA -0.137 4.183 4.320 0.000 0.000 0.214 62 A C 2.208 179.771 177.584 -0.035 0.000 1.192 62 A CA 1.292 53.333 52.037 0.006 0.000 0.611 62 A CB -0.522 18.497 19.000 0.031 0.000 0.832 62 A HN 0.393 nan 8.150 nan 0.000 0.442 63 R N -0.642 119.846 120.500 -0.021 0.000 2.241 63 R HA -0.124 4.216 4.340 0.000 0.000 0.224 63 R C 2.210 178.473 176.300 -0.062 0.000 1.101 63 R CA 1.276 57.384 56.100 0.014 0.000 0.995 63 R CB -0.268 30.079 30.300 0.079 0.000 0.870 63 R HN 0.521 nan 8.270 nan 0.000 0.463 64 R N 1.833 122.209 120.500 -0.207 0.000 2.089 64 R HA -0.069 4.271 4.340 0.000 0.000 0.222 64 R C 0.714 176.945 176.300 -0.115 0.000 1.151 64 R CA 1.357 57.311 56.100 -0.243 0.000 0.908 64 R CB -0.937 29.110 30.300 -0.423 0.000 0.813 64 R HN 0.028 nan 8.270 nan 0.000 0.440 65 N N 0.118 118.760 118.700 -0.097 0.000 2.307 65 N HA 0.094 4.834 4.740 0.000 0.000 0.230 65 N C -0.353 175.103 175.510 -0.090 0.000 1.297 65 N CA 0.699 53.703 53.050 -0.076 0.000 0.884 65 N CB 0.362 38.806 38.487 -0.071 0.000 1.115 65 N HN 0.426 nan 8.380 nan 0.000 0.436 66 M N 0.925 120.469 119.600 -0.093 0.000 3.043 66 M HA 0.294 4.774 4.480 0.000 0.000 0.264 66 M C -2.199 174.039 176.300 -0.104 0.000 0.969 66 M CA -0.646 54.578 55.300 -0.126 0.000 0.785 66 M CB 0.325 32.834 32.600 -0.151 0.000 1.634 66 M HN 0.349 nan 8.290 nan 0.000 0.560 67 V N 2.680 122.523 119.914 -0.120 0.000 3.000 67 V HA 0.470 4.590 4.120 0.000 0.000 0.300 67 V C -1.178 174.863 176.094 -0.090 0.000 1.251 67 V CA -0.411 61.837 62.300 -0.088 0.000 0.972 67 V CB 2.293 34.071 31.823 -0.076 0.000 1.065 67 V HN 0.930 nan 8.190 nan 0.000 0.431 68 E N 5.038 125.201 120.200 -0.061 0.000 2.373 68 E HA 0.525 4.875 4.350 0.000 0.000 0.267 68 E C -1.214 175.360 176.600 -0.044 0.000 1.032 68 E CA -0.500 55.870 56.400 -0.050 0.000 0.889 68 E CB 1.723 31.407 29.700 -0.026 0.000 0.984 68 E HN 0.434 nan 8.360 nan 0.000 0.425 69 V N 4.538 124.427 119.914 -0.042 0.000 2.385 69 V HA 0.226 4.346 4.120 0.000 0.000 0.277 69 V C -2.205 173.877 176.094 -0.020 0.000 1.012 69 V CA -1.756 60.522 62.300 -0.037 0.000 0.832 69 V CB 1.318 33.110 31.823 -0.051 0.000 1.028 69 V HN 0.740 nan 8.190 nan 0.000 0.436 70 P HA 0.061 nan 4.420 nan 0.000 0.250 70 P C 0.233 177.537 177.300 0.005 0.000 1.198 70 P CA 0.454 63.560 63.100 0.010 0.000 1.118 70 P CB 0.413 32.133 31.700 0.033 0.000 1.208 71 L N 2.251 123.474 121.223 0.000 0.000 2.475 71 L HA 0.196 4.536 4.340 0.000 0.000 0.212 71 L C 1.000 177.874 176.870 0.006 0.000 1.204 71 L CA 0.132 54.971 54.840 -0.002 0.000 0.843 71 L CB -0.160 41.898 42.059 -0.003 0.000 1.360 71 L HN 0.242 nan 8.230 nan 0.000 0.527 72 Q N 0.537 120.340 119.800 0.004 0.000 4.231 72 Q HA 0.119 4.459 4.340 0.000 0.000 0.149 72 Q C -0.409 175.594 176.000 0.005 0.000 0.852 72 Q CA 0.013 55.821 55.803 0.008 0.000 0.789 72 Q CB -0.199 28.547 28.738 0.013 0.000 1.531 72 Q HN 0.595 nan 8.270 nan 0.000 0.456 73 N N 1.302 120.005 118.700 0.005 0.000 2.725 73 N HA -0.292 4.448 4.740 0.000 0.000 0.249 73 N C 0.583 176.094 175.510 0.002 0.000 1.103 73 N CA 1.044 54.097 53.050 0.004 0.000 0.707 73 N CB -0.801 37.688 38.487 0.005 0.000 1.043 73 N HN 1.099 nan 8.380 nan 0.000 0.553 74 G N -2.054 106.746 108.800 0.000 0.000 2.201 74 G HA2 -0.236 3.725 3.960 0.000 0.000 0.212 74 G HA3 -0.236 3.725 3.960 0.000 0.000 0.212 74 G C 0.071 174.967 174.900 -0.007 0.000 0.994 74 G CA 0.619 45.718 45.100 -0.003 0.000 0.644 74 G HN 0.621 nan 8.290 nan 0.000 0.508 75 T N -0.136 114.414 114.554 -0.006 0.000 2.938 75 T HA 0.723 5.073 4.350 0.000 0.000 0.285 75 T C 0.365 175.056 174.700 -0.015 0.000 1.028 75 T CA -0.406 61.688 62.100 -0.011 0.000 1.005 75 T CB 1.415 70.279 68.868 -0.006 0.000 1.157 75 T HN 0.460 nan 8.240 nan 0.000 0.550 76 I N 3.142 123.695 120.570 -0.028 0.000 2.612 76 I HA 0.327 4.497 4.170 0.000 0.000 0.295 76 I C -1.069 175.033 176.117 -0.025 0.000 1.011 76 I CA -2.587 58.685 61.300 -0.047 0.000 1.326 76 I CB 2.220 40.167 38.000 -0.089 0.000 1.427 76 I HN 0.589 nan 8.210 nan 0.000 0.537 77 P HA -0.119 nan 4.420 nan 0.000 0.214 77 P C -0.341 177.055 177.300 0.159 0.000 1.162 77 P CA 1.680 64.845 63.100 0.108 0.000 0.879 77 P CB 0.107 31.956 31.700 0.249 0.000 0.786 78 H N -2.053 117.014 119.070 -0.004 0.000 2.942 78 H HA 0.548 5.104 4.556 0.000 0.000 0.316 78 H C -0.868 174.459 175.328 -0.002 0.000 1.323 78 H CA -0.941 55.105 56.048 -0.002 0.000 1.144 78 H CB 0.448 30.209 29.762 -0.002 0.000 1.866 78 H HN -0.123 nan 8.280 nan 0.000 0.545 79 E N 1.402 121.642 120.200 0.065 0.000 2.222 79 E HA 0.619 4.969 4.350 0.000 0.000 0.272 79 E C 0.023 176.648 176.600 0.042 0.000 0.982 79 E CA -0.945 55.455 56.400 0.000 0.000 0.842 79 E CB 1.862 31.576 29.700 0.023 0.000 1.144 79 E HN 0.680 nan 8.360 nan 0.000 0.397 80 I N -2.814 117.756 120.570 -0.000 0.000 2.692 80 I HA 0.450 4.620 4.170 0.000 0.000 0.293 80 I C -0.967 175.160 176.117 0.017 0.000 1.200 80 I CA -1.037 60.279 61.300 0.027 0.000 1.036 80 I CB 2.419 40.425 38.000 0.010 0.000 1.258 80 I HN 0.376 nan 8.210 nan 0.000 0.421 81 E N 4.617 124.834 120.200 0.029 0.000 2.026 81 E HA 0.339 4.689 4.350 0.000 0.000 0.253 81 E C -0.980 175.639 176.600 0.031 0.000 1.056 81 E CA -0.495 55.920 56.400 0.025 0.000 0.927 81 E CB 1.646 31.361 29.700 0.024 0.000 1.172 81 E HN 0.410 nan 8.360 nan 0.000 0.445 82 V N 3.696 123.629 119.914 0.032 0.000 2.353 82 V HA 0.077 4.197 4.120 0.000 0.000 0.264 82 V C 0.260 176.396 176.094 0.069 0.000 1.049 82 V CA -0.336 61.992 62.300 0.046 0.000 0.896 82 V CB 0.599 32.444 31.823 0.035 0.000 1.025 82 V HN 0.512 nan 8.190 nan 0.000 0.475 83 E N 4.177 124.421 120.200 0.074 0.000 2.115 83 E HA 0.222 4.573 4.350 0.000 0.000 0.282 83 E C -0.773 175.915 176.600 0.147 0.000 0.987 83 E CA -0.500 55.950 56.400 0.083 0.000 0.797 83 E CB 1.349 31.073 29.700 0.040 0.000 1.086 83 E HN 0.568 nan 8.360 nan 0.000 0.397 84 F N 3.971 123.917 119.950 -0.006 0.000 2.560 84 F HA 0.293 4.821 4.527 0.000 0.000 0.338 84 F C 1.033 176.814 175.800 -0.033 0.000 1.201 84 F CA -0.293 57.699 58.000 -0.014 0.000 1.291 84 F CB -0.429 38.571 39.000 0.000 0.000 1.627 84 F HN 0.719 nan 8.300 nan 0.000 0.588 85 G N 2.707 111.371 108.800 -0.226 0.000 4.011 85 G HA2 -0.488 3.472 3.960 0.000 0.000 0.348 85 G HA3 -0.488 3.472 3.960 0.000 0.000 0.348 85 G C 1.440 176.197 174.900 -0.238 0.000 1.310 85 G CA 0.979 45.901 45.100 -0.296 0.000 1.056 85 G HN 1.060 nan 8.290 nan 0.000 0.728 86 A N 0.041 122.663 122.820 -0.330 0.000 1.832 86 A HA 0.436 4.756 4.320 0.000 0.000 0.214 86 A C 1.971 179.501 177.584 -0.092 0.000 1.200 86 A CA 2.430 54.353 52.037 -0.189 0.000 0.610 86 A CB -0.777 18.104 19.000 -0.198 0.000 0.842 86 A HN 1.310 nan 8.150 nan 0.000 0.444 87 S N -0.865 114.808 115.700 -0.044 0.000 2.645 87 S HA 0.497 4.967 4.470 0.000 0.000 0.266 87 S C -0.048 174.584 174.600 0.053 0.000 1.258 87 S CA -0.463 57.757 58.200 0.034 0.000 0.990 87 S CB 0.980 64.238 63.200 0.098 0.000 0.967 87 S HN 0.473 nan 8.310 nan 0.000 0.556 88 K N 1.420 121.849 120.400 0.048 0.000 2.652 88 K HA 0.537 4.857 4.320 0.000 0.000 0.249 88 K C -1.818 174.806 176.600 0.038 0.000 0.986 88 K CA -0.286 56.027 56.287 0.045 0.000 0.867 88 K CB 0.914 33.428 32.500 0.023 0.000 1.201 88 K HN 0.661 nan 8.250 nan 0.000 0.450 89 I N 4.200 124.795 120.570 0.042 0.000 2.569 89 I HA 0.516 4.686 4.170 0.000 0.000 0.296 89 I C -1.467 174.660 176.117 0.016 0.000 1.028 89 I CA -1.018 60.297 61.300 0.025 0.000 1.082 89 I CB 2.022 40.036 38.000 0.023 0.000 1.264 89 I HN 0.374 nan 8.210 nan 0.000 0.429 90 V N 7.284 127.201 119.914 0.006 0.000 2.638 90 V HA 0.474 4.594 4.120 0.000 0.000 0.306 90 V C -0.638 175.450 176.094 -0.011 0.000 1.052 90 V CA -0.559 61.741 62.300 -0.000 0.000 0.885 90 V CB 1.756 33.582 31.823 0.005 0.000 0.999 90 V HN 0.466 nan 8.190 nan 0.000 0.424 91 L N 3.710 124.918 121.223 -0.025 0.000 2.322 91 L HA 0.756 5.096 4.340 0.000 0.000 0.269 91 L C -0.279 176.569 176.870 -0.035 0.000 1.012 91 L CA -0.343 54.476 54.840 -0.036 0.000 0.815 91 L CB 1.622 43.646 42.059 -0.059 0.000 1.295 91 L HN 0.670 nan 8.230 nan 0.000 0.438 92 K N 2.041 122.423 120.400 -0.031 0.000 2.550 92 K HA 0.470 4.790 4.320 0.000 0.000 0.252 92 K C -2.825 173.763 176.600 -0.020 0.000 0.943 92 K CA -1.504 54.771 56.287 -0.021 0.000 0.806 92 K CB 2.265 34.761 32.500 -0.006 0.000 1.289 92 K HN 0.231 nan 8.250 nan 0.000 0.435 93 P HA 0.050 nan 4.420 nan 0.000 0.263 93 P C -1.149 176.150 177.300 -0.002 0.000 1.195 93 P CA -0.004 63.091 63.100 -0.010 0.000 0.762 93 P CB 1.258 32.961 31.700 0.005 0.000 0.799 94 A N 3.429 126.247 122.820 -0.004 0.000 2.346 94 A HA 0.743 5.063 4.320 0.000 0.000 0.313 94 A C -0.278 177.306 177.584 0.000 0.000 1.140 94 A CA -0.792 51.243 52.037 -0.002 0.000 0.826 94 A CB 1.234 20.232 19.000 -0.004 0.000 1.332 94 A HN 0.534 nan 8.150 nan 0.000 0.457 95 A N 1.332 124.153 122.820 0.001 0.000 2.401 95 A HA 0.621 4.941 4.320 0.000 0.000 0.259 95 A C -2.449 175.135 177.584 0.001 0.000 1.103 95 A CA -1.348 50.690 52.037 0.002 0.000 0.789 95 A CB -0.676 18.326 19.000 0.003 0.000 1.035 95 A HN 0.528 nan 8.150 nan 0.000 0.491 96 P HA 0.133 nan 4.420 nan 0.000 0.263 96 P C 1.041 178.341 177.300 0.000 0.000 1.168 96 P CA 2.204 65.304 63.100 0.001 0.000 0.759 96 P CB 0.418 32.119 31.700 0.002 0.000 0.782 97 G N 1.388 110.188 108.800 -0.000 0.000 2.176 97 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 97 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 97 G C 0.997 175.897 174.900 -0.001 0.000 0.986 97 G CA 0.465 45.565 45.100 -0.000 0.000 0.643 97 G HN 0.482 nan 8.290 nan 0.000 0.522 98 T N -0.030 114.523 114.554 -0.001 0.000 2.671 98 T HA 0.482 4.832 4.350 0.000 0.000 0.250 98 T C 1.412 176.110 174.700 -0.002 0.000 1.068 98 T CA 2.111 64.210 62.100 -0.002 0.000 1.177 98 T CB -0.220 68.647 68.868 -0.002 0.000 0.876 98 T HN 2.103 nan 8.240 nan 0.000 0.405 99 G N -0.285 108.513 108.800 -0.004 0.000 2.348 99 G HA2 0.087 4.047 3.960 0.000 0.000 0.606 99 G HA3 0.087 4.047 3.960 0.000 0.000 0.606 99 G C -0.886 174.010 174.900 -0.006 0.000 1.466 99 G CA -0.837 44.261 45.100 -0.004 0.000 0.950 99 G HN 0.310 nan 8.290 nan 0.000 0.657 100 V N 1.890 121.800 119.914 -0.007 0.000 2.054 100 V HA 0.218 4.338 4.120 0.000 0.000 0.243 100 V C 1.331 177.420 176.094 -0.009 0.000 1.480 100 V CA 0.298 62.592 62.300 -0.010 0.000 1.440 100 V CB -0.909 30.908 31.823 -0.010 0.000 1.489 100 V HN 0.703 nan 8.190 nan 0.000 0.502 101 I N 1.301 121.866 120.570 -0.008 0.000 2.278 101 I HA 0.781 4.951 4.170 0.000 0.000 0.296 101 I C 0.291 176.403 176.117 -0.008 0.000 1.121 101 I CA 0.189 61.485 61.300 -0.007 0.000 1.267 101 I CB 0.185 38.182 38.000 -0.005 0.000 1.447 101 I HN 0.382 nan 8.210 nan 0.000 0.509 102 A N 4.271 127.086 122.820 -0.008 0.000 2.588 102 A HA 0.850 5.170 4.320 0.000 0.000 0.290 102 A C 0.064 177.644 177.584 -0.007 0.000 1.136 102 A CA -0.368 51.664 52.037 -0.009 0.000 0.681 102 A CB 0.607 19.599 19.000 -0.013 0.000 1.282 102 A HN 0.782 nan 8.150 nan 0.000 0.421 103 G N -1.094 107.702 108.800 -0.006 0.000 2.664 103 G HA2 0.519 4.479 3.960 0.000 0.000 0.242 103 G HA3 0.519 4.479 3.960 0.000 0.000 0.242 103 G C 1.195 176.092 174.900 -0.005 0.000 1.225 103 G CA 0.507 45.605 45.100 -0.004 0.000 0.849 103 G HN 1.817 nan 8.290 nan 0.000 0.581 104 A N 0.472 123.291 122.820 -0.003 0.000 1.903 104 A HA -0.109 4.211 4.320 0.000 0.000 0.219 104 A C 2.557 180.137 177.584 -0.007 0.000 1.191 104 A CA 2.388 54.423 52.037 -0.003 0.000 0.638 104 A CB -0.713 18.287 19.000 -0.000 0.000 0.823 104 A HN 0.611 nan 8.150 nan 0.000 0.451 105 V N 0.891 120.800 119.914 -0.009 0.000 2.255 105 V HA -0.117 4.003 4.120 0.000 0.000 0.243 105 V C -0.170 175.910 176.094 -0.023 0.000 1.038 105 V CA 2.099 64.389 62.300 -0.017 0.000 1.008 105 V CB -1.659 30.152 31.823 -0.020 0.000 0.645 105 V HN 0.454 nan 8.190 nan 0.000 0.449 106 P HA -0.206 nan 4.420 nan 0.000 0.221 106 P C 1.538 178.823 177.300 -0.026 0.000 1.145 106 P CA 1.457 64.540 63.100 -0.027 0.000 0.795 106 P CB -0.076 31.611 31.700 -0.021 0.000 0.775 107 R N 1.151 121.639 120.500 -0.019 0.000 2.088 107 R HA -0.125 4.215 4.340 0.000 0.000 0.232 107 R C 2.268 178.557 176.300 -0.018 0.000 1.136 107 R CA 2.182 58.273 56.100 -0.016 0.000 0.926 107 R CB -1.185 29.109 30.300 -0.010 0.000 0.837 107 R HN 0.043 nan 8.270 nan 0.000 0.429 108 A N 0.944 123.755 122.820 -0.016 0.000 2.178 108 A HA -0.053 4.267 4.320 0.000 0.000 0.218 108 A C 2.001 179.570 177.584 -0.025 0.000 1.157 108 A CA 0.900 52.928 52.037 -0.016 0.000 0.689 108 A CB -0.402 18.592 19.000 -0.011 0.000 0.787 108 A HN 0.377 nan 8.150 nan 0.000 0.465 109 I N -0.216 120.334 120.570 -0.034 0.000 2.141 109 I HA -0.165 4.005 4.170 0.000 0.000 0.236 109 I C 2.377 178.467 176.117 -0.046 0.000 1.071 109 I CA 1.236 62.508 61.300 -0.047 0.000 1.345 109 I CB -1.378 36.589 38.000 -0.055 0.000 1.066 109 I HN 0.309 nan 8.210 nan 0.000 0.406 110 L N 0.172 121.370 121.223 -0.040 0.000 2.217 110 L HA -0.125 4.215 4.340 0.000 0.000 0.211 110 L C 2.449 179.302 176.870 -0.029 0.000 1.107 110 L CA 0.849 55.666 54.840 -0.039 0.000 0.783 110 L CB -0.645 41.392 42.059 -0.036 0.000 0.919 110 L HN 0.353 nan 8.230 nan 0.000 0.442 111 E N 1.345 121.531 120.200 -0.023 0.000 2.058 111 E HA -0.218 4.132 4.350 0.000 0.000 0.194 111 E C 2.155 178.747 176.600 -0.013 0.000 0.997 111 E CA 1.267 57.658 56.400 -0.015 0.000 0.801 111 E CB -0.023 29.671 29.700 -0.010 0.000 0.746 111 E HN 0.502 nan 8.360 nan 0.000 0.450 112 L N 0.055 121.267 121.223 -0.017 0.000 2.610 112 L HA 0.071 4.411 4.340 0.000 0.000 0.232 112 L C 1.971 178.823 176.870 -0.030 0.000 1.149 112 L CA 0.332 55.163 54.840 -0.015 0.000 0.872 112 L CB -0.022 42.027 42.059 -0.017 0.000 0.992 112 L HN 0.153 nan 8.230 nan 0.000 0.447 113 A N -0.195 122.602 122.820 -0.038 0.000 2.307 113 A HA 0.363 4.683 4.320 0.000 0.000 0.218 113 A C 1.690 179.255 177.584 -0.031 0.000 1.228 113 A CA 0.553 52.561 52.037 -0.047 0.000 0.857 113 A CB -0.313 18.655 19.000 -0.054 0.000 0.897 113 A HN 0.459 nan 8.150 nan 0.000 0.495 114 G N -0.900 107.890 108.800 -0.018 0.000 2.160 114 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 114 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 114 G C 0.106 174.999 174.900 -0.012 0.000 1.008 114 G CA 0.287 45.382 45.100 -0.009 0.000 0.724 114 G HN 0.822 nan 8.290 nan 0.000 0.514 115 V N 0.123 120.027 119.914 -0.017 0.000 2.644 115 V HA 0.763 4.884 4.120 0.000 0.000 0.295 115 V C 1.275 177.362 176.094 -0.013 0.000 1.053 115 V CA 0.649 62.938 62.300 -0.018 0.000 0.987 115 V CB 1.564 33.371 31.823 -0.026 0.000 1.006 115 V HN 0.820 nan 8.190 nan 0.000 0.472 116 T N -2.459 112.089 114.554 -0.011 0.000 3.028 116 T HA 0.212 4.562 4.350 0.000 0.000 0.262 116 T C -0.050 174.645 174.700 -0.008 0.000 0.916 116 T CA -0.124 61.971 62.100 -0.008 0.000 0.873 116 T CB 0.396 69.261 68.868 -0.004 0.000 1.232 116 T HN 0.556 nan 8.240 nan 0.000 0.529 117 D N 1.262 121.656 120.400 -0.010 0.000 2.375 117 D HA 0.612 5.252 4.640 0.000 0.000 0.259 117 D C -1.489 174.804 176.300 -0.013 0.000 1.235 117 D CA -0.234 53.761 54.000 -0.009 0.000 0.924 117 D CB 1.985 42.782 40.800 -0.006 0.000 1.143 117 D HN 0.310 nan 8.370 nan 0.000 0.529 118 I N 1.056 121.617 120.570 -0.014 0.000 2.752 118 I HA 0.342 4.512 4.170 0.000 0.000 0.295 118 I C -1.958 174.150 176.117 -0.015 0.000 1.219 118 I CA -0.657 60.632 61.300 -0.019 0.000 1.030 118 I CB 2.184 40.168 38.000 -0.026 0.000 1.259 118 I HN 0.161 nan 8.210 nan 0.000 0.423 119 L N 6.584 127.798 121.223 -0.015 0.000 2.298 119 L HA 0.737 5.077 4.340 0.000 0.000 0.284 119 L C -0.208 176.655 176.870 -0.012 0.000 1.013 119 L CA -0.441 54.393 54.840 -0.011 0.000 0.824 119 L CB 1.405 43.460 42.059 -0.007 0.000 1.221 119 L HN 0.727 nan 8.230 nan 0.000 0.418 120 T N 0.328 114.876 114.554 -0.011 0.000 2.887 120 T HA 0.750 5.100 4.350 0.000 0.000 0.292 120 T C -0.907 173.790 174.700 -0.005 0.000 1.087 120 T CA -0.848 61.246 62.100 -0.010 0.000 1.009 120 T CB 2.922 71.782 68.868 -0.013 0.000 1.203 120 T HN 0.602 nan 8.240 nan 0.000 0.518 121 K N 0.600 120.999 120.400 -0.002 0.000 2.572 121 K HA 0.362 4.682 4.320 0.000 0.000 0.263 121 K C -1.526 175.077 176.600 0.005 0.000 0.932 121 K CA -0.526 55.762 56.287 0.001 0.000 0.838 121 K CB 1.960 34.461 32.500 0.002 0.000 1.366 121 K HN 0.803 nan 8.250 nan 0.000 0.425 122 E N 3.850 124.055 120.200 0.007 0.000 2.249 122 E HA 0.400 4.750 4.350 0.000 0.000 0.280 122 E C -0.560 176.046 176.600 0.011 0.000 1.016 122 E CA -0.557 55.850 56.400 0.012 0.000 0.830 122 E CB 1.263 30.971 29.700 0.013 0.000 1.081 122 E HN 0.311 nan 8.360 nan 0.000 0.395 123 L N 1.267 122.498 121.223 0.013 0.000 2.283 123 L HA 0.599 4.939 4.340 0.000 0.000 0.259 123 L C 1.115 177.989 176.870 0.007 0.000 1.027 123 L CA -0.799 54.046 54.840 0.008 0.000 0.828 123 L CB 1.490 43.554 42.059 0.008 0.000 1.380 123 L HN 0.854 nan 8.230 nan 0.000 0.425 124 G N 0.845 109.645 108.800 0.000 0.000 2.634 124 G HA2 -0.350 3.611 3.960 0.000 0.000 0.318 124 G HA3 -0.350 3.611 3.960 0.000 0.000 0.318 124 G C 0.262 175.158 174.900 -0.007 0.000 1.207 124 G CA 0.447 45.543 45.100 -0.007 0.000 0.987 124 G HN 0.780 nan 8.290 nan 0.000 0.547 125 S N 0.094 115.788 115.700 -0.010 0.000 2.593 125 S HA 0.591 5.061 4.470 0.000 0.000 0.269 125 S C 1.094 175.699 174.600 0.008 0.000 1.334 125 S CA 0.676 58.871 58.200 -0.008 0.000 1.015 125 S CB 0.824 64.011 63.200 -0.022 0.000 0.912 125 S HN 0.630 nan 8.310 nan 0.000 0.541 126 R N 1.313 121.818 120.500 0.008 0.000 2.590 126 R HA 0.198 4.538 4.340 0.000 0.000 0.410 126 R C -0.487 175.824 176.300 0.017 0.000 1.010 126 R CA -0.405 55.704 56.100 0.015 0.000 1.155 126 R CB 0.051 30.356 30.300 0.009 0.000 1.455 126 R HN 0.560 nan 8.270 nan 0.000 0.567 127 N N 2.518 121.229 118.700 0.017 0.000 2.414 127 N HA -0.016 4.724 4.740 0.000 0.000 0.268 127 N C -1.776 173.749 175.510 0.024 0.000 1.286 127 N CA -1.371 51.688 53.050 0.015 0.000 0.896 127 N CB 1.199 39.692 38.487 0.010 0.000 1.093 127 N HN -0.094 nan 8.380 nan 0.000 0.480 128 P HA -0.226 nan 4.420 nan 0.000 0.217 128 P C 1.517 178.808 177.300 -0.015 0.000 1.162 128 P CA 1.512 64.607 63.100 -0.009 0.000 0.901 128 P CB 0.186 31.871 31.700 -0.024 0.000 0.793 129 I N -1.135 119.410 120.570 -0.041 0.000 2.069 129 I HA -0.334 3.836 4.170 0.000 0.000 0.237 129 I C 2.132 178.369 176.117 0.200 0.000 1.053 129 I CA 1.816 63.095 61.300 -0.035 0.000 1.311 129 I CB -0.926 37.015 38.000 -0.098 0.000 1.030 129 I HN -0.029 nan 8.210 nan 0.000 0.398 130 N N 1.019 119.859 118.700 0.233 0.000 2.036 130 N HA -0.175 4.565 4.740 0.000 0.000 0.195 130 N C 1.838 177.545 175.510 0.328 0.000 1.037 130 N CA 1.388 54.697 53.050 0.432 0.000 0.855 130 N CB -0.460 38.219 38.487 0.320 0.000 1.033 130 N HN 0.240 nan 8.380 nan 0.000 0.423 131 I N 1.341 122.017 120.570 0.177 0.000 2.145 131 I HA -0.297 3.873 4.170 0.000 0.000 0.244 131 I C 2.257 178.398 176.117 0.041 0.000 1.075 131 I CA 1.210 62.570 61.300 0.100 0.000 1.332 131 I CB -1.482 36.547 38.000 0.049 0.000 1.033 131 I HN 0.063 nan 8.210 nan 0.000 0.410 132 A N 0.456 123.280 122.820 0.007 0.000 1.841 132 A HA -0.270 4.050 4.320 0.000 0.000 0.216 132 A C 2.265 179.760 177.584 -0.150 0.000 1.199 132 A CA 1.733 53.716 52.037 -0.089 0.000 0.621 132 A CB -1.376 17.531 19.000 -0.155 0.000 0.835 132 A HN 0.365 nan 8.150 nan 0.000 0.445 133 Y N -0.061 120.082 120.300 -0.262 0.000 2.062 133 Y HA -0.316 4.234 4.550 0.000 0.000 0.273 133 Y C 3.008 178.632 175.900 -0.460 0.000 1.206 133 Y CA 1.835 59.648 58.100 -0.477 0.000 1.125 133 Y CB -0.810 37.069 38.460 -0.967 0.000 0.951 133 Y HN 0.372 nan 8.280 nan 0.000 0.501 134 A N -0.259 122.436 122.820 -0.207 0.000 1.859 134 A HA -0.288 4.032 4.320 0.000 0.000 0.217 134 A C 2.278 179.822 177.584 -0.066 0.000 1.198 134 A CA 2.843 54.831 52.037 -0.081 0.000 0.629 134 A CB -1.476 17.571 19.000 0.077 0.000 0.830 134 A HN 0.499 nan 8.150 nan 0.000 0.446 135 T N -0.077 114.440 114.554 -0.060 0.000 2.737 135 T HA -0.189 4.161 4.350 0.000 0.000 0.269 135 T C 1.915 176.566 174.700 -0.082 0.000 1.040 135 T CA 1.680 63.743 62.100 -0.062 0.000 1.142 135 T CB -0.275 68.557 68.868 -0.060 0.000 0.861 135 T HN 0.292 nan 8.240 nan 0.000 0.456 136 M N 0.956 120.488 119.600 -0.113 0.000 2.073 136 M HA 0.034 4.514 4.480 0.000 0.000 0.259 136 M C 2.454 178.699 176.300 -0.091 0.000 1.079 136 M CA 1.290 56.520 55.300 -0.117 0.000 1.131 136 M CB -1.167 31.337 32.600 -0.161 0.000 1.316 136 M HN 0.105 nan 8.290 nan 0.000 0.415 137 E N 0.402 120.546 120.200 -0.093 0.000 2.160 137 E HA -0.133 4.217 4.350 0.000 0.000 0.195 137 E C 1.903 178.482 176.600 -0.036 0.000 0.991 137 E CA 1.346 57.712 56.400 -0.058 0.000 0.810 137 E CB -0.043 29.622 29.700 -0.057 0.000 0.742 137 E HN 0.427 nan 8.360 nan 0.000 0.466 138 A N 1.076 123.872 122.820 -0.041 0.000 1.851 138 A HA -0.177 4.143 4.320 0.000 0.000 0.216 138 A C 2.406 179.964 177.584 -0.043 0.000 1.195 138 A CA 1.509 53.527 52.037 -0.032 0.000 0.622 138 A CB -0.898 18.080 19.000 -0.036 0.000 0.831 138 A HN 0.297 nan 8.150 nan 0.000 0.444 139 L N -1.234 119.954 121.223 -0.057 0.000 2.187 139 L HA -0.154 4.186 4.340 0.000 0.000 0.213 139 L C 2.680 179.525 176.870 -0.040 0.000 1.100 139 L CA 1.512 56.316 54.840 -0.061 0.000 0.765 139 L CB -0.470 41.548 42.059 -0.069 0.000 0.904 139 L HN 0.422 nan 8.230 nan 0.000 0.437 140 R N 0.022 120.502 120.500 -0.034 0.000 2.276 140 R HA -0.083 4.257 4.340 0.000 0.000 0.203 140 R C 1.877 178.178 176.300 0.003 0.000 1.017 140 R CA 0.682 56.770 56.100 -0.020 0.000 1.010 140 R CB 0.174 30.460 30.300 -0.024 0.000 0.900 140 R HN 0.486 nan 8.270 nan 0.000 0.469 141 Q N -0.240 119.568 119.800 0.012 0.000 2.319 141 Q HA 0.155 4.495 4.340 0.000 0.000 0.209 141 Q C -0.025 176.029 176.000 0.089 0.000 0.884 141 Q CA -0.230 55.598 55.803 0.042 0.000 0.938 141 Q CB 0.589 29.354 28.738 0.045 0.000 1.098 141 Q HN 0.264 nan 8.270 nan 0.000 0.517 142 L N 2.253 123.515 121.223 0.065 0.000 2.543 142 L HA -0.026 4.314 4.340 0.000 0.000 0.285 142 L C 0.155 177.149 176.870 0.206 0.000 1.236 142 L CA 0.586 55.503 54.840 0.129 0.000 0.871 142 L CB 0.176 42.235 42.059 0.001 0.000 1.121 142 L HN 0.030 nan 8.230 nan 0.000 0.501 143 R N 1.335 122.067 120.500 0.386 0.000 2.502 143 R HA 0.276 4.616 4.340 0.000 0.000 0.298 143 R C -0.251 176.093 176.300 0.073 0.000 1.018 143 R CA -0.648 55.521 56.100 0.116 0.000 0.899 143 R CB 1.572 31.859 30.300 -0.023 0.000 1.181 143 R HN 0.732 nan 8.270 nan 0.000 0.444 144 T N -1.114 113.473 114.554 0.055 0.000 2.766 144 T HA 0.065 4.415 4.350 0.000 0.000 0.295 144 T C 1.430 176.125 174.700 -0.008 0.000 1.024 144 T CA -0.326 61.797 62.100 0.038 0.000 1.018 144 T CB 1.125 70.011 68.868 0.031 0.000 1.002 144 T HN 0.459 nan 8.240 nan 0.000 0.532 145 K N 1.332 121.729 120.400 -0.005 0.000 2.063 145 K HA -0.037 4.283 4.320 0.000 0.000 0.208 145 K C 2.388 178.979 176.600 -0.015 0.000 1.048 145 K CA 2.073 58.349 56.287 -0.018 0.000 0.928 145 K CB -1.218 31.278 32.500 -0.008 0.000 0.713 145 K HN 0.756 nan 8.250 nan 0.000 0.442 146 A N 0.982 123.799 122.820 -0.005 0.000 1.865 146 A HA -0.200 4.120 4.320 0.000 0.000 0.217 146 A C 1.867 179.448 177.584 -0.006 0.000 1.191 146 A CA 2.187 54.222 52.037 -0.003 0.000 0.623 146 A CB -1.045 17.956 19.000 0.002 0.000 0.826 146 A HN 0.477 nan 8.150 nan 0.000 0.444 147 D N -0.312 120.086 120.400 -0.004 0.000 2.133 147 D HA -0.136 4.504 4.640 0.000 0.000 0.195 147 D C 2.004 178.295 176.300 -0.014 0.000 0.997 147 D CA 1.484 55.481 54.000 -0.004 0.000 0.840 147 D CB -0.572 40.229 40.800 0.003 0.000 0.947 147 D HN 0.214 nan 8.370 nan 0.000 0.452 148 V N 1.836 121.734 119.914 -0.027 0.000 2.214 148 V HA -0.261 3.859 4.120 0.000 0.000 0.245 148 V C 2.402 178.481 176.094 -0.024 0.000 1.047 148 V CA 2.279 64.557 62.300 -0.037 0.000 0.998 148 V CB -0.840 30.949 31.823 -0.057 0.000 0.633 148 V HN 0.385 nan 8.190 nan 0.000 0.446 149 E N 0.894 121.081 120.200 -0.021 0.000 2.265 149 E HA -0.287 4.063 4.350 0.000 0.000 0.196 149 E C 2.252 178.846 176.600 -0.010 0.000 0.996 149 E CA 1.342 57.733 56.400 -0.015 0.000 0.832 149 E CB -0.420 29.273 29.700 -0.013 0.000 0.756 149 E HN 0.573 nan 8.360 nan 0.000 0.491 150 R N 1.456 121.951 120.500 -0.009 0.000 2.070 150 R HA -0.121 4.219 4.340 0.000 0.000 0.232 150 R C 2.477 178.774 176.300 -0.005 0.000 1.138 150 R CA 1.501 57.598 56.100 -0.005 0.000 0.936 150 R CB -0.297 30.001 30.300 -0.003 0.000 0.839 150 R HN 0.249 nan 8.270 nan 0.000 0.429 151 L N 0.015 121.234 121.223 -0.006 0.000 2.141 151 L HA -0.047 4.293 4.340 0.000 0.000 0.209 151 L C 2.838 179.704 176.870 -0.006 0.000 1.094 151 L CA 1.161 55.998 54.840 -0.005 0.000 0.763 151 L CB -0.416 41.639 42.059 -0.006 0.000 0.908 151 L HN 0.214 nan 8.230 nan 0.000 0.437 152 R N 0.263 120.757 120.500 -0.009 0.000 2.235 152 R HA -0.132 4.208 4.340 0.000 0.000 0.213 152 R C 2.086 178.382 176.300 -0.007 0.000 1.059 152 R CA 0.738 56.832 56.100 -0.009 0.000 0.997 152 R CB 0.175 30.468 30.300 -0.013 0.000 0.884 152 R HN 0.099 nan 8.270 nan 0.000 0.462 153 K N -0.171 120.225 120.400 -0.006 0.000 1.979 153 K HA 0.027 4.347 4.320 0.000 0.000 0.213 153 K C 0.851 177.449 176.600 -0.003 0.000 1.036 153 K CA 1.680 57.965 56.287 -0.004 0.000 0.954 153 K CB -0.530 31.968 32.500 -0.004 0.000 0.743 153 K HN 0.213 nan 8.250 nan 0.000 0.443 154 G N 1.586 110.385 108.800 -0.002 0.000 2.321 154 G HA2 -0.341 3.619 3.960 0.000 0.000 0.287 154 G HA3 -0.341 3.619 3.960 0.000 0.000 0.287 154 G C -0.060 174.839 174.900 -0.001 0.000 1.018 154 G CA 0.946 46.045 45.100 -0.001 0.000 0.855 154 G HN 0.487 nan 8.290 nan 0.000 0.507 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440