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 3el6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSALGVRGA EHPLLLAAVD VPGHGGAVFT GRLSTDEQPW LAEHVVGGRT DATA SEQUENCE LVPGSVLVDL ALAAGEDVGL PVLEELVLQR PLVLAGAGAL LRMSVGAPDE DATA SEQUENCE SGRRTIDVHA AEDVADLADA QWSQHATGTL AQGVAAGPRD TEQWPPEDAV DATA SEQUENCE RIPLDDHYDG LAEQGYEYGP SFQALRAAWR KDDSVYAEVS IAADEEGYAF DATA SEQUENCE HPVLLDAVAQ TLSLGALGEX XXXKLPFAWN TVTLHASGAT SVRVVATPAG DATA SEQUENCE ADAMALRVTD PAGHLVATVD SLVVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 V N 1.245 121.161 119.914 0.003 0.000 2.407 2 V HA -0.096 4.029 4.120 0.008 0.000 0.245 2 V C 2.470 178.563 176.094 -0.002 0.000 1.041 2 V CA 2.109 64.411 62.300 0.003 0.000 1.040 2 V CB -0.470 31.357 31.823 0.006 0.000 0.671 2 V HN 0.434 nan 8.190 nan 0.000 0.455 3 S N 1.438 117.136 115.700 -0.002 0.000 2.419 3 S HA -0.108 4.367 4.470 0.008 0.000 0.233 3 S C 2.056 176.653 174.600 -0.006 0.000 1.016 3 S CA 1.160 59.357 58.200 -0.006 0.000 0.974 3 S CB -0.534 62.663 63.200 -0.005 0.000 0.786 3 S HN 0.558 nan 8.310 nan 0.000 0.492 4 A N 1.504 124.321 122.820 -0.004 0.000 2.019 4 A HA 0.190 4.515 4.320 0.008 0.000 0.219 4 A C 2.078 179.659 177.584 -0.005 0.000 1.164 4 A CA 1.116 53.151 52.037 -0.004 0.000 0.644 4 A CB -0.597 18.402 19.000 -0.002 0.000 0.805 4 A HN 0.586 nan 8.150 nan 0.000 0.449 5 L N -1.721 119.499 121.223 -0.005 0.000 2.640 5 L HA 0.256 4.601 4.340 0.008 0.000 0.230 5 L C 1.487 178.349 176.870 -0.012 0.000 1.123 5 L CA 0.451 55.287 54.840 -0.007 0.000 0.900 5 L CB 0.106 42.163 42.059 -0.003 0.000 1.146 5 L HN 0.546 nan 8.230 nan 0.000 0.484 6 G N 1.113 109.904 108.800 -0.014 0.000 2.147 6 G HA2 -0.236 3.729 3.960 0.008 0.000 0.244 6 G HA3 -0.236 3.729 3.960 0.008 0.000 0.244 6 G C 0.130 175.013 174.900 -0.028 0.000 1.005 6 G CA 0.301 45.389 45.100 -0.021 0.000 0.713 6 G HN 0.261 nan 8.290 nan 0.000 0.515 7 V N -3.817 116.083 119.914 -0.024 0.000 3.166 7 V HA 0.932 5.057 4.120 0.008 0.000 0.317 7 V C 0.372 176.452 176.094 -0.023 0.000 1.136 7 V CA -1.804 60.476 62.300 -0.033 0.000 1.035 7 V CB 1.488 33.293 31.823 -0.030 0.000 1.110 7 V HN 0.347 nan 8.190 nan 0.000 0.450 8 R N 0.609 121.093 120.500 -0.026 0.000 2.486 8 R HA 0.664 5.009 4.340 0.008 0.000 0.286 8 R C 0.293 176.600 176.300 0.012 0.000 0.999 8 R CA -0.070 56.027 56.100 -0.006 0.000 0.993 8 R CB 1.606 31.904 30.300 -0.003 0.000 1.084 8 R HN 1.106 nan 8.270 nan 0.000 0.487 9 G N 0.191 109.004 108.800 0.022 0.000 2.507 9 G HA2 0.492 4.457 3.960 0.008 0.000 0.271 9 G HA3 0.492 4.457 3.960 0.008 0.000 0.271 9 G C -0.898 174.035 174.900 0.053 0.000 1.189 9 G CA -0.499 44.621 45.100 0.032 0.000 0.859 9 G HN 0.609 nan 8.290 nan 0.000 0.542 10 A N 0.657 123.517 122.820 0.067 0.000 2.337 10 A HA 0.649 4.974 4.320 0.008 0.000 0.329 10 A C 0.772 178.395 177.584 0.065 0.000 1.146 10 A CA -0.552 51.542 52.037 0.095 0.000 0.800 10 A CB 1.257 20.338 19.000 0.135 0.000 1.220 10 A HN 0.580 nan 8.150 nan 0.000 0.472 11 E N 0.520 120.754 120.200 0.057 0.000 2.318 11 E HA -0.051 4.304 4.350 0.008 0.000 0.193 11 E C 0.197 176.790 176.600 -0.012 0.000 0.998 11 E CA 0.309 56.718 56.400 0.015 0.000 0.859 11 E CB -0.090 29.614 29.700 0.006 0.000 0.812 11 E HN 0.751 nan 8.360 nan 0.000 0.492 12 H N 1.855 120.874 119.070 -0.085 0.000 2.928 12 H HA -0.005 4.554 4.556 0.005 0.000 0.338 12 H C -1.676 173.537 175.328 -0.191 0.000 1.047 12 H CA -1.218 54.732 56.048 -0.162 0.000 1.435 12 H CB 1.446 31.137 29.762 -0.119 0.000 1.428 12 H HN -0.195 nan 8.280 nan 0.000 0.590 13 P HA -0.139 nan 4.420 nan 0.000 0.217 13 P C 1.298 178.594 177.300 -0.007 0.000 1.148 13 P CA 1.254 64.160 63.100 -0.322 0.000 0.828 13 P CB 0.189 31.495 31.700 -0.656 0.000 0.783 14 L N -2.849 118.535 121.223 0.269 0.000 2.567 14 L HA 0.146 4.491 4.340 0.008 0.000 0.225 14 L C 1.021 177.991 176.870 0.167 0.000 1.119 14 L CA -0.068 54.923 54.840 0.253 0.000 0.871 14 L CB -0.263 41.986 42.059 0.317 0.000 1.036 14 L HN -0.051 nan 8.230 nan 0.000 0.459 15 L N -0.452 120.874 121.223 0.173 0.000 2.352 15 L HA 0.319 4.664 4.340 0.008 0.000 0.269 15 L C 0.586 177.514 176.870 0.096 0.000 1.034 15 L CA -0.407 54.495 54.840 0.104 0.000 0.806 15 L CB 2.154 44.262 42.059 0.082 0.000 1.244 15 L HN 0.012 nan 8.230 nan 0.000 0.447 16 L N 0.916 122.195 121.223 0.094 0.000 2.588 16 L HA 0.491 4.836 4.340 0.008 0.000 0.194 16 L C 0.372 177.283 176.870 0.069 0.000 1.070 16 L CA 0.228 55.112 54.840 0.073 0.000 0.852 16 L CB 0.425 42.526 42.059 0.070 0.000 1.199 16 L HN 0.681 nan 8.230 nan 0.000 0.486 17 A N -0.278 122.588 122.820 0.078 0.000 2.556 17 A HA 0.862 5.187 4.320 0.008 0.000 0.294 17 A C -1.517 176.097 177.584 0.049 0.000 1.091 17 A CA -0.133 51.935 52.037 0.051 0.000 0.704 17 A CB 1.572 20.585 19.000 0.022 0.000 1.300 17 A HN 0.067 nan 8.150 nan 0.000 0.406 18 A N 0.175 122.990 122.820 -0.009 0.000 2.401 18 A HA 0.783 5.108 4.320 0.008 0.000 0.310 18 A C -1.223 176.234 177.584 -0.212 0.000 1.075 18 A CA -0.547 51.385 52.037 -0.174 0.000 0.746 18 A CB 1.577 20.519 19.000 -0.097 0.000 1.277 18 A HN 1.570 nan 8.150 nan 0.000 0.425 19 V N 2.374 122.089 119.914 -0.332 0.000 2.569 19 V HA 0.318 4.442 4.120 0.008 0.000 0.301 19 V C -1.068 174.867 176.094 -0.265 0.000 1.044 19 V CA -0.920 61.243 62.300 -0.228 0.000 0.874 19 V CB 1.729 33.452 31.823 -0.168 0.000 1.002 19 V HN 0.913 nan 8.190 nan 0.000 0.424 20 D N 2.437 122.725 120.400 -0.188 0.000 2.341 20 D HA 0.341 4.986 4.640 0.008 0.000 0.245 20 D C -0.200 176.006 176.300 -0.157 0.000 1.106 20 D CA 0.011 53.916 54.000 -0.158 0.000 0.905 20 D CB 2.211 42.951 40.800 -0.100 0.000 1.202 20 D HN 0.287 nan 8.370 nan 0.000 0.426 21 V N 4.439 124.247 119.914 -0.176 0.000 2.277 21 V HA 0.129 4.254 4.120 0.008 0.000 0.269 21 V C -1.508 174.437 176.094 -0.248 0.000 1.036 21 V CA -1.167 60.968 62.300 -0.275 0.000 0.821 21 V CB 1.387 32.899 31.823 -0.517 0.000 1.052 21 V HN 0.403 nan 8.190 nan 0.000 0.462 22 P HA -0.042 nan 4.420 nan 0.000 0.221 22 P C 1.651 178.894 177.300 -0.095 0.000 1.150 22 P CA 1.093 64.130 63.100 -0.104 0.000 0.800 22 P CB 0.348 32.001 31.700 -0.078 0.000 0.787 23 G N 0.277 108.993 108.800 -0.140 0.000 2.394 23 G HA2 -0.226 3.739 3.960 0.008 0.000 0.215 23 G HA3 -0.226 3.739 3.960 0.008 0.000 0.215 23 G C 1.192 176.087 174.900 -0.010 0.000 1.165 23 G CA 0.976 46.028 45.100 -0.079 0.000 0.784 23 G HN 0.435 nan 8.290 nan 0.000 0.535 24 H N -2.102 116.959 119.070 -0.016 0.000 2.652 24 H HA 0.380 4.942 4.556 0.009 0.000 0.274 24 H C 1.699 177.022 175.328 -0.008 0.000 1.021 24 H CA -0.195 55.847 56.048 -0.011 0.000 1.187 24 H CB -0.173 29.582 29.762 -0.011 0.000 1.505 24 H HN 0.419 nan 8.280 nan 0.000 0.530 25 G N -0.232 108.670 108.800 0.170 0.000 2.179 25 G HA2 -0.257 3.708 3.960 0.008 0.000 0.260 25 G HA3 -0.257 3.708 3.960 0.008 0.000 0.260 25 G C 0.861 175.870 174.900 0.181 0.000 0.977 25 G CA 0.324 45.501 45.100 0.128 0.000 0.641 25 G HN 0.933 nan 8.290 nan 0.000 0.533 26 G N -0.484 108.561 108.800 0.409 0.000 2.516 26 G HA2 0.830 4.795 3.960 0.008 0.000 0.276 26 G HA3 0.830 4.795 3.960 0.008 0.000 0.276 26 G C 0.132 175.092 174.900 0.099 0.000 1.390 26 G CA 0.809 46.082 45.100 0.287 0.000 1.050 26 G HN 1.849 nan 8.290 nan 0.000 0.519 27 A N -2.663 120.179 122.820 0.037 0.000 2.597 27 A HA 0.585 4.910 4.320 0.008 0.000 0.292 27 A C -1.444 175.957 177.584 -0.306 0.000 1.057 27 A CA -0.400 51.505 52.037 -0.220 0.000 0.674 27 A CB 1.276 20.045 19.000 -0.384 0.000 1.278 27 A HN 1.274 nan 8.150 nan 0.000 0.416 28 V N 0.826 120.455 119.914 -0.476 0.000 2.604 28 V HA 0.704 4.829 4.120 0.008 0.000 0.305 28 V C -1.187 174.574 176.094 -0.556 0.000 1.043 28 V CA -0.329 61.755 62.300 -0.359 0.000 0.888 28 V CB 1.260 32.964 31.823 -0.199 0.000 0.995 28 V HN 0.684 nan 8.190 nan 0.000 0.429 29 F N 1.393 121.313 119.950 -0.050 0.000 2.520 29 F HA 0.715 5.248 4.527 0.009 0.000 0.322 29 F C 0.511 176.290 175.800 -0.035 0.000 1.103 29 F CA -0.458 57.518 58.000 -0.039 0.000 0.926 29 F CB 2.390 41.361 39.000 -0.049 0.000 1.154 29 F HN 0.379 nan 8.300 nan 0.000 0.453 30 T N 1.181 115.824 114.554 0.149 0.000 2.887 30 T HA 0.850 5.205 4.350 0.008 0.000 0.288 30 T C -0.080 174.701 174.700 0.135 0.000 1.021 30 T CA -0.905 61.274 62.100 0.131 0.000 1.000 30 T CB 1.978 70.917 68.868 0.118 0.000 1.034 30 T HN 0.922 nan 8.240 nan 0.000 0.467 31 G N 0.758 109.643 108.800 0.142 0.000 2.682 31 G HA2 0.760 4.725 3.960 0.008 0.000 0.303 31 G HA3 0.760 4.725 3.960 0.008 0.000 0.303 31 G C -1.841 173.131 174.900 0.120 0.000 1.341 31 G CA -0.865 44.304 45.100 0.115 0.000 0.784 31 G HN 0.714 nan 8.290 nan 0.000 0.497 32 R N -0.994 119.561 120.500 0.091 0.000 2.561 32 R HA 0.566 4.911 4.340 0.008 0.000 0.266 32 R C -2.102 174.227 176.300 0.047 0.000 1.091 32 R CA -0.656 55.485 56.100 0.068 0.000 0.927 32 R CB 1.720 32.050 30.300 0.050 0.000 1.240 32 R HN 0.396 nan 8.270 nan 0.000 0.449 33 L N 2.259 123.496 121.223 0.023 0.000 2.346 33 L HA 0.686 5.031 4.340 0.008 0.000 0.274 33 L C -0.911 175.930 176.870 -0.049 0.000 1.007 33 L CA -0.088 54.742 54.840 -0.017 0.000 0.818 33 L CB 1.931 43.979 42.059 -0.019 0.000 1.284 33 L HN 0.853 nan 8.230 nan 0.000 0.424 34 S N -1.195 114.450 115.700 -0.092 0.000 2.543 34 S HA 0.312 4.787 4.470 0.008 0.000 0.274 34 S C 0.581 175.097 174.600 -0.140 0.000 1.149 34 S CA -0.014 58.131 58.200 -0.091 0.000 0.866 34 S CB 1.118 64.283 63.200 -0.058 0.000 1.111 34 S HN 0.686 nan 8.310 nan 0.000 0.457 35 T N -1.082 113.400 114.554 -0.120 0.000 2.881 35 T HA -0.109 4.246 4.350 0.008 0.000 0.270 35 T C 0.929 175.568 174.700 -0.101 0.000 1.068 35 T CA 1.751 63.773 62.100 -0.130 0.000 1.131 35 T CB -0.731 68.091 68.868 -0.076 0.000 0.871 35 T HN 0.588 nan 8.240 nan 0.000 0.479 36 D N 1.339 121.697 120.400 -0.070 0.000 2.097 36 D HA -0.061 4.584 4.640 0.008 0.000 0.195 36 D C 2.374 178.646 176.300 -0.048 0.000 0.989 36 D CA 1.056 55.029 54.000 -0.045 0.000 0.827 36 D CB -0.146 40.636 40.800 -0.029 0.000 0.966 36 D HN 0.429 nan 8.370 nan 0.000 0.456 37 E N 0.087 120.249 120.200 -0.063 0.000 2.170 37 E HA -0.016 4.339 4.350 0.008 0.000 0.191 37 E C 0.326 176.875 176.600 -0.084 0.000 0.981 37 E CA 0.565 56.936 56.400 -0.048 0.000 0.830 37 E CB 0.136 29.816 29.700 -0.033 0.000 0.775 37 E HN 0.282 nan 8.360 nan 0.000 0.470 38 Q N -0.064 119.603 119.800 -0.222 0.000 2.798 38 Q HA 0.204 4.549 4.340 0.008 0.000 0.250 38 Q C -2.153 173.494 176.000 -0.588 0.000 1.006 38 Q CA -1.471 54.028 55.803 -0.507 0.000 0.759 38 Q CB 1.775 29.986 28.738 -0.877 0.000 1.201 38 Q HN -0.094 nan 8.270 nan 0.000 0.486 39 P HA -0.170 nan 4.420 nan 0.000 0.222 39 P C 0.632 177.938 177.300 0.009 0.000 1.147 39 P CA 0.960 64.012 63.100 -0.081 0.000 0.790 39 P CB -0.018 31.703 31.700 0.035 0.000 0.780 40 W N -0.662 120.725 121.300 0.146 0.000 2.421 40 W HA -0.053 4.611 4.660 0.008 0.000 0.270 40 W C 1.176 177.904 176.519 0.348 0.000 1.233 40 W CA 0.218 57.702 57.345 0.231 0.000 1.226 40 W CB -1.807 27.742 29.460 0.150 0.000 1.121 40 W HN -0.054 nan 8.180 nan 0.000 0.579 41 L N 1.780 122.966 121.223 -0.062 0.000 2.129 41 L HA -0.196 4.149 4.340 0.008 0.000 0.212 41 L C 2.941 179.888 176.870 0.127 0.000 1.087 41 L CA 1.774 56.629 54.840 0.025 0.000 0.757 41 L CB -0.964 40.927 42.059 -0.280 0.000 0.896 41 L HN 0.024 nan 8.230 nan 0.000 0.434 42 A N -0.861 122.016 122.820 0.095 0.000 2.168 42 A HA -0.101 4.224 4.320 0.008 0.000 0.215 42 A C 1.788 179.439 177.584 0.111 0.000 1.152 42 A CA 0.859 52.941 52.037 0.075 0.000 0.716 42 A CB -0.241 18.788 19.000 0.048 0.000 0.794 42 A HN 0.450 nan 8.150 nan 0.000 0.465 43 E N -0.591 119.746 120.200 0.228 0.000 2.419 43 E HA 0.028 4.383 4.350 0.008 0.000 0.190 43 E C -0.299 176.330 176.600 0.048 0.000 1.040 43 E CA -0.095 56.437 56.400 0.220 0.000 0.900 43 E CB 0.054 29.989 29.700 0.392 0.000 1.054 43 E HN 0.653 nan 8.360 nan 0.000 0.462 44 H N 0.890 119.829 119.070 -0.218 0.000 2.645 44 H HA 0.293 4.854 4.556 0.009 0.000 0.257 44 H C -1.429 173.720 175.328 -0.299 0.000 1.269 44 H CA -0.341 55.407 56.048 -0.501 0.000 1.409 44 H CB 0.324 29.657 29.762 -0.715 0.000 1.434 44 H HN -0.143 nan 8.280 nan 0.000 0.505 45 V N 5.561 125.187 119.914 -0.479 0.000 2.448 45 V HA 0.296 4.421 4.120 0.008 0.000 0.295 45 V C -0.199 175.623 176.094 -0.453 0.000 1.025 45 V CA -0.731 61.366 62.300 -0.338 0.000 0.859 45 V CB 1.886 33.591 31.823 -0.197 0.000 0.988 45 V HN 0.413 nan 8.190 nan 0.000 0.431 46 V N 3.246 122.926 119.914 -0.390 0.000 2.483 46 V HA 0.660 4.785 4.120 0.008 0.000 0.297 46 V C 0.862 176.752 176.094 -0.340 0.000 1.027 46 V CA 0.066 62.089 62.300 -0.461 0.000 0.855 46 V CB 1.315 32.874 31.823 -0.441 0.000 0.995 46 V HN 1.157 nan 8.190 nan 0.000 0.424 47 G N 3.600 112.182 108.800 -0.364 0.000 2.390 47 G HA2 0.043 4.008 3.960 0.008 0.000 0.299 47 G HA3 0.043 4.008 3.960 0.008 0.000 0.299 47 G C 1.250 176.053 174.900 -0.162 0.000 1.002 47 G CA 0.979 45.936 45.100 -0.239 0.000 0.979 47 G HN 2.362 nan 8.290 nan 0.000 0.513 48 G N -1.801 106.906 108.800 -0.156 0.000 2.205 48 G HA2 -0.284 3.681 3.960 0.008 0.000 0.261 48 G HA3 -0.284 3.681 3.960 0.008 0.000 0.261 48 G C 0.458 175.301 174.900 -0.094 0.000 0.980 48 G CA 1.039 46.074 45.100 -0.108 0.000 0.632 48 G HN 1.108 nan 8.290 nan 0.000 0.533 49 R N 0.452 120.887 120.500 -0.108 0.000 2.474 49 R HA 0.570 4.915 4.340 0.008 0.000 0.295 49 R C -0.278 175.975 176.300 -0.079 0.000 0.980 49 R CA -0.307 55.748 56.100 -0.076 0.000 0.934 49 R CB 1.145 31.409 30.300 -0.060 0.000 1.101 49 R HN 0.087 nan 8.270 nan 0.000 0.469 50 T N 4.425 118.952 114.554 -0.046 0.000 2.743 50 T HA 0.216 4.571 4.350 0.008 0.000 0.290 50 T C -0.039 174.669 174.700 0.013 0.000 0.908 50 T CA -0.083 62.002 62.100 -0.024 0.000 1.092 50 T CB -0.063 68.798 68.868 -0.011 0.000 0.882 50 T HN 0.167 nan 8.240 nan 0.000 0.531 51 L N 3.894 125.152 121.223 0.058 0.000 2.296 51 L HA 0.459 4.804 4.340 0.008 0.000 0.286 51 L C 0.205 177.191 176.870 0.194 0.000 1.023 51 L CA -1.239 53.673 54.840 0.119 0.000 0.812 51 L CB 1.652 43.790 42.059 0.132 0.000 1.223 51 L HN 0.293 nan 8.230 nan 0.000 0.421 52 V N 4.709 124.680 119.914 0.095 0.000 2.529 52 V HA 0.063 4.188 4.120 0.008 0.000 0.292 52 V C -1.845 174.269 176.094 0.034 0.000 1.028 52 V CA -1.016 61.328 62.300 0.073 0.000 1.074 52 V CB 0.469 32.312 31.823 0.032 0.000 0.958 52 V HN 0.616 nan 8.190 nan 0.000 0.481 53 P HA 0.128 nan 4.420 nan 0.000 0.268 53 P C 1.100 178.430 177.300 0.049 0.000 1.204 53 P CA 0.087 63.082 63.100 -0.175 0.000 0.768 53 P CB 0.761 32.344 31.700 -0.194 0.000 0.842 54 G N 2.265 111.139 108.800 0.123 0.000 2.485 54 G HA2 -0.300 3.665 3.960 0.008 0.000 0.221 54 G HA3 -0.300 3.665 3.960 0.008 0.000 0.221 54 G C 1.469 176.381 174.900 0.021 0.000 1.115 54 G CA 1.074 46.256 45.100 0.137 0.000 0.751 54 G HN 0.584 nan 8.290 nan 0.000 0.567 55 S N 0.060 115.784 115.700 0.040 0.000 2.442 55 S HA -0.060 4.415 4.470 0.008 0.000 0.236 55 S C 2.194 176.720 174.600 -0.122 0.000 1.007 55 S CA 1.143 59.262 58.200 -0.136 0.000 0.965 55 S CB -0.241 62.953 63.200 -0.010 0.000 0.773 55 S HN 0.122 nan 8.310 nan 0.000 0.504 56 V N 2.220 122.137 119.914 0.005 0.000 2.343 56 V HA -0.122 4.003 4.120 0.008 0.000 0.247 56 V C 2.514 178.602 176.094 -0.010 0.000 1.051 56 V CA 1.783 64.121 62.300 0.065 0.000 1.036 56 V CB -0.768 31.159 31.823 0.174 0.000 0.654 56 V HN 0.512 nan 8.190 nan 0.000 0.451 57 L N -0.680 120.512 121.223 -0.051 0.000 2.093 57 L HA -0.101 4.244 4.340 0.008 0.000 0.208 57 L C 2.439 179.203 176.870 -0.178 0.000 1.085 57 L CA 0.879 55.669 54.840 -0.085 0.000 0.755 57 L CB -0.651 41.379 42.059 -0.049 0.000 0.904 57 L HN 0.213 nan 8.230 nan 0.000 0.435 58 V N 0.344 120.071 119.914 -0.313 0.000 2.358 58 V HA -0.298 3.827 4.120 0.008 0.000 0.246 58 V C 2.231 178.140 176.094 -0.307 0.000 1.047 58 V CA 2.182 64.200 62.300 -0.471 0.000 1.035 58 V CB -0.477 30.738 31.823 -1.013 0.000 0.658 58 V HN 0.501 nan 8.190 nan 0.000 0.452 59 D N -0.034 120.238 120.400 -0.214 0.000 2.117 59 D HA -0.169 4.476 4.640 0.008 0.000 0.197 59 D C 2.044 178.318 176.300 -0.042 0.000 0.987 59 D CA 1.377 55.345 54.000 -0.053 0.000 0.829 59 D CB -0.173 40.669 40.800 0.071 0.000 0.961 59 D HN 0.375 nan 8.370 nan 0.000 0.460 60 L N -0.041 121.117 121.223 -0.108 0.000 2.083 60 L HA -0.072 4.273 4.340 0.008 0.000 0.209 60 L C 2.580 179.288 176.870 -0.270 0.000 1.083 60 L CA 1.124 55.804 54.840 -0.267 0.000 0.752 60 L CB -0.443 41.479 42.059 -0.229 0.000 0.899 60 L HN 0.132 nan 8.230 nan 0.000 0.433 61 A N -0.159 122.538 122.820 -0.205 0.000 1.930 61 A HA -0.136 4.189 4.320 0.008 0.000 0.217 61 A C 2.208 179.685 177.584 -0.179 0.000 1.175 61 A CA 1.171 53.093 52.037 -0.191 0.000 0.627 61 A CB -0.577 18.330 19.000 -0.155 0.000 0.815 61 A HN 0.356 nan 8.150 nan 0.000 0.443 62 L N -0.811 120.322 121.223 -0.151 0.000 2.083 62 L HA -0.192 4.153 4.340 0.008 0.000 0.209 62 L C 3.060 179.865 176.870 -0.109 0.000 1.083 62 L CA 1.005 55.781 54.840 -0.107 0.000 0.752 62 L CB -0.481 41.538 42.059 -0.066 0.000 0.899 62 L HN 0.443 nan 8.230 nan 0.000 0.433 63 A N -0.040 122.698 122.820 -0.138 0.000 1.898 63 A HA -0.121 4.204 4.320 0.008 0.000 0.216 63 A C 2.550 179.953 177.584 -0.302 0.000 1.181 63 A CA 1.546 53.492 52.037 -0.151 0.000 0.620 63 A CB -0.672 18.232 19.000 -0.159 0.000 0.819 63 A HN 0.376 nan 8.150 nan 0.000 0.442 64 A N -0.344 122.186 122.820 -0.484 0.000 1.883 64 A HA 0.081 4.406 4.320 0.008 0.000 0.217 64 A C 2.429 179.864 177.584 -0.247 0.000 1.186 64 A CA 2.055 53.674 52.037 -0.697 0.000 0.624 64 A CB -1.454 17.143 19.000 -0.672 0.000 0.822 64 A HN 0.734 nan 8.150 nan 0.000 0.444 65 G N -0.566 108.142 108.800 -0.153 0.000 2.418 65 G HA2 -0.249 3.716 3.960 0.008 0.000 0.217 65 G HA3 -0.249 3.716 3.960 0.008 0.000 0.217 65 G C 1.460 176.340 174.900 -0.034 0.000 1.158 65 G CA 1.382 46.445 45.100 -0.061 0.000 0.771 65 G HN 0.564 nan 8.290 nan 0.000 0.545 66 E N 0.881 121.051 120.200 -0.050 0.000 2.077 66 E HA -0.144 4.211 4.350 0.008 0.000 0.193 66 E C 2.055 178.660 176.600 0.010 0.000 0.989 66 E CA 1.453 57.842 56.400 -0.019 0.000 0.800 66 E CB -0.453 29.235 29.700 -0.020 0.000 0.746 66 E HN 0.444 nan 8.360 nan 0.000 0.452 67 D N -0.512 119.895 120.400 0.012 0.000 2.097 67 D HA -0.145 4.500 4.640 0.008 0.000 0.195 67 D C 1.881 178.260 176.300 0.131 0.000 0.989 67 D CA 2.285 56.344 54.000 0.099 0.000 0.827 67 D CB 0.124 41.046 40.800 0.204 0.000 0.966 67 D HN 0.250 nan 8.370 nan 0.000 0.456 68 V N -2.639 117.361 119.914 0.143 0.000 3.217 68 V HA 0.272 4.396 4.120 0.008 0.000 0.264 68 V C 1.530 177.666 176.094 0.070 0.000 1.135 68 V CA 1.157 63.533 62.300 0.128 0.000 1.142 68 V CB -0.170 31.744 31.823 0.151 0.000 0.754 68 V HN 0.364 nan 8.190 nan 0.000 0.484 69 G N 0.411 109.240 108.800 0.049 0.000 2.131 69 G HA2 -0.191 3.774 3.960 0.008 0.000 0.223 69 G HA3 -0.191 3.774 3.960 0.008 0.000 0.223 69 G C -0.196 174.716 174.900 0.021 0.000 0.990 69 G CA 0.194 45.312 45.100 0.031 0.000 0.671 69 G HN 0.608 nan 8.290 nan 0.000 0.521 70 L N 0.986 122.219 121.223 0.016 0.000 2.433 70 L HA 0.353 4.698 4.340 0.008 0.000 0.256 70 L C -1.462 175.402 176.870 -0.010 0.000 1.063 70 L CA -1.808 53.035 54.840 0.006 0.000 0.922 70 L CB 2.149 44.213 42.059 0.009 0.000 1.238 70 L HN -0.036 nan 8.230 nan 0.000 0.466 71 P HA 0.040 nan 4.420 nan 0.000 0.255 71 P C 0.311 177.585 177.300 -0.045 0.000 1.248 71 P CA 0.250 63.331 63.100 -0.032 0.000 0.807 71 P CB 0.933 32.615 31.700 -0.030 0.000 1.150 72 V N 2.028 121.921 119.914 -0.034 0.000 2.439 72 V HA 0.173 4.298 4.120 0.008 0.000 0.282 72 V C 0.745 176.821 176.094 -0.030 0.000 1.039 72 V CA -0.701 61.579 62.300 -0.034 0.000 0.913 72 V CB 1.980 33.793 31.823 -0.017 0.000 0.983 72 V HN 0.022 nan 8.190 nan 0.000 0.460 73 L N 4.425 125.627 121.223 -0.034 0.000 2.328 73 L HA 0.258 4.603 4.340 0.008 0.000 0.280 73 L C 1.519 178.384 176.870 -0.007 0.000 1.111 73 L CA 0.097 54.917 54.840 -0.033 0.000 0.909 73 L CB 0.642 42.664 42.059 -0.061 0.000 1.277 73 L HN 0.878 nan 8.230 nan 0.000 0.433 74 E N 3.246 123.443 120.200 -0.005 0.000 2.077 74 E HA -0.151 4.204 4.350 0.008 0.000 0.193 74 E C 0.384 176.990 176.600 0.010 0.000 0.989 74 E CA 1.062 57.465 56.400 0.005 0.000 0.800 74 E CB 0.431 30.132 29.700 0.002 0.000 0.746 74 E HN 0.685 nan 8.360 nan 0.000 0.452 75 E N -0.671 119.532 120.200 0.005 0.000 2.372 75 E HA 0.380 4.735 4.350 0.008 0.000 0.279 75 E C -2.074 174.529 176.600 0.005 0.000 0.946 75 E CA -0.791 55.616 56.400 0.011 0.000 0.769 75 E CB 1.413 31.113 29.700 0.000 0.000 1.230 75 E HN 0.073 nan 8.360 nan 0.000 0.442 76 L N 3.888 125.125 121.223 0.024 0.000 2.439 76 L HA 0.477 4.822 4.340 0.008 0.000 0.270 76 L C -1.839 175.048 176.870 0.030 0.000 0.972 76 L CA -0.597 54.247 54.840 0.007 0.000 0.836 76 L CB 1.918 43.948 42.059 -0.047 0.000 1.255 76 L HN 0.420 nan 8.230 nan 0.000 0.404 77 V N 6.114 126.038 119.914 0.016 0.000 2.370 77 V HA 0.446 4.571 4.120 0.008 0.000 0.283 77 V C -0.044 176.104 176.094 0.090 0.000 1.023 77 V CA -0.541 61.771 62.300 0.019 0.000 0.857 77 V CB 1.539 33.381 31.823 0.033 0.000 0.985 77 V HN 0.571 nan 8.190 nan 0.000 0.443 78 L N 5.105 126.421 121.223 0.155 0.000 2.276 78 L HA 0.449 4.794 4.340 0.008 0.000 0.286 78 L C 0.354 177.361 176.870 0.227 0.000 1.061 78 L CA -0.183 54.773 54.840 0.192 0.000 0.807 78 L CB 1.188 43.389 42.059 0.237 0.000 1.177 78 L HN 0.638 nan 8.230 nan 0.000 0.429 79 Q N 2.314 122.210 119.800 0.160 0.000 2.582 79 Q HA 0.345 4.690 4.340 0.008 0.000 0.173 79 Q C -0.320 175.768 176.000 0.148 0.000 1.068 79 Q CA -0.672 55.204 55.803 0.123 0.000 0.917 79 Q CB 0.300 29.055 28.738 0.028 0.000 2.945 79 Q HN 0.394 nan 8.270 nan 0.000 0.448 80 R N 1.667 122.225 120.500 0.096 0.000 2.489 80 R HA -0.039 4.305 4.340 0.008 0.000 0.287 80 R C -2.257 174.227 176.300 0.307 0.000 0.902 80 R CA -0.535 55.651 56.100 0.144 0.000 1.136 80 R CB -1.238 29.099 30.300 0.063 0.000 0.872 80 R HN 0.290 nan 8.270 nan 0.000 0.421 81 P HA -0.043 nan 4.420 nan 0.000 0.269 81 P C -0.000 177.396 177.300 0.161 0.000 1.215 81 P CA -0.167 63.046 63.100 0.188 0.000 0.780 81 P CB 0.671 32.457 31.700 0.144 0.000 0.898 82 L N 2.497 123.707 121.223 -0.022 0.000 2.319 82 L HA 0.179 4.524 4.340 0.008 0.000 0.280 82 L C -0.284 176.573 176.870 -0.021 0.000 1.099 82 L CA -0.668 54.062 54.840 -0.183 0.000 0.828 82 L CB 0.785 42.650 42.059 -0.323 0.000 1.150 82 L HN 0.074 nan 8.230 nan 0.000 0.442 83 V N 6.698 126.621 119.914 0.016 0.000 2.364 83 V HA 0.217 4.342 4.120 0.008 0.000 0.272 83 V C 0.387 176.481 176.094 -0.000 0.000 1.036 83 V CA -0.480 61.831 62.300 0.018 0.000 0.880 83 V CB 1.407 33.247 31.823 0.029 0.000 0.991 83 V HN 0.565 nan 8.190 nan 0.000 0.460 84 L N 4.942 126.163 121.223 -0.005 0.000 2.278 84 L HA 0.561 4.906 4.340 0.008 0.000 0.287 84 L C 0.547 177.408 176.870 -0.015 0.000 1.072 84 L CA -0.098 54.732 54.840 -0.015 0.000 0.819 84 L CB 1.164 43.211 42.059 -0.020 0.000 1.176 84 L HN 0.772 nan 8.230 nan 0.000 0.435 85 A N 2.942 125.752 122.820 -0.017 0.000 2.271 85 A HA 0.500 4.825 4.320 0.008 0.000 0.317 85 A C 1.225 178.796 177.584 -0.022 0.000 1.245 85 A CA 0.010 52.037 52.037 -0.017 0.000 0.857 85 A CB 1.308 20.299 19.000 -0.015 0.000 1.175 85 A HN 0.953 nan 8.150 nan 0.000 0.512 86 G N 2.350 111.138 108.800 -0.021 0.000 2.857 86 G HA2 -0.291 3.674 3.960 0.008 0.000 0.226 86 G HA3 -0.291 3.674 3.960 0.008 0.000 0.226 86 G C 1.418 176.303 174.900 -0.025 0.000 1.100 86 G CA 1.701 46.787 45.100 -0.022 0.000 0.744 86 G HN 1.547 nan 8.290 nan 0.000 0.642 87 A N -0.152 122.653 122.820 -0.025 0.000 2.216 87 A HA 0.478 4.803 4.320 0.008 0.000 0.214 87 A C 1.712 179.277 177.584 -0.031 0.000 1.160 87 A CA 1.296 53.317 52.037 -0.028 0.000 0.725 87 A CB -0.688 18.294 19.000 -0.030 0.000 0.784 87 A HN 2.091 nan 8.150 nan 0.000 0.472 88 G N -2.264 106.516 108.800 -0.033 0.000 2.728 88 G HA2 0.429 4.393 3.960 0.008 0.000 0.294 88 G HA3 0.429 4.393 3.960 0.008 0.000 0.294 88 G C -0.283 174.599 174.900 -0.031 0.000 1.342 88 G CA -0.457 44.623 45.100 -0.034 0.000 0.866 88 G HN 1.865 nan 8.290 nan 0.000 0.534 89 A N -0.974 121.832 122.820 -0.022 0.000 2.486 89 A HA 0.818 5.143 4.320 0.008 0.000 0.300 89 A C -0.267 177.327 177.584 0.017 0.000 1.048 89 A CA -0.455 51.574 52.037 -0.013 0.000 0.696 89 A CB 1.360 20.353 19.000 -0.012 0.000 1.278 89 A HN 1.384 nan 8.150 nan 0.000 0.405 90 L N 1.449 122.683 121.223 0.018 0.000 2.399 90 L HA 0.614 4.959 4.340 0.008 0.000 0.266 90 L C -0.561 176.477 176.870 0.279 0.000 1.114 90 L CA -0.422 54.483 54.840 0.109 0.000 0.804 90 L CB 1.080 43.145 42.059 0.008 0.000 1.146 90 L HN 0.611 nan 8.230 nan 0.000 0.451 91 L N 2.101 123.527 121.223 0.338 0.000 2.370 91 L HA 0.677 5.022 4.340 0.008 0.000 0.266 91 L C -0.641 176.396 176.870 0.278 0.000 1.002 91 L CA -0.715 54.312 54.840 0.312 0.000 0.818 91 L CB 2.275 44.427 42.059 0.155 0.000 1.325 91 L HN 0.486 nan 8.230 nan 0.000 0.418 92 R N 2.732 123.299 120.500 0.111 0.000 2.510 92 R HA 0.647 4.992 4.340 0.008 0.000 0.287 92 R C -1.742 174.539 176.300 -0.031 0.000 1.084 92 R CA -0.261 55.768 56.100 -0.119 0.000 0.934 92 R CB 1.524 31.370 30.300 -0.756 0.000 1.201 92 R HN 0.603 nan 8.270 nan 0.000 0.431 93 M N 2.728 122.365 119.600 0.061 0.000 2.311 93 M HA 0.460 4.945 4.480 0.008 0.000 0.325 93 M C -0.796 175.598 176.300 0.156 0.000 1.061 93 M CA -0.690 54.679 55.300 0.114 0.000 0.957 93 M CB 2.520 35.187 32.600 0.112 0.000 1.646 93 M HN 0.609 nan 8.290 nan 0.000 0.434 94 S N 2.197 117.959 115.700 0.104 0.000 2.519 94 S HA 0.640 5.115 4.470 0.008 0.000 0.309 94 S C -0.625 174.037 174.600 0.103 0.000 1.100 94 S CA -0.821 57.423 58.200 0.074 0.000 1.059 94 S CB 1.817 65.019 63.200 0.004 0.000 1.008 94 S HN 0.464 nan 8.310 nan 0.000 0.478 95 V N 3.010 123.002 119.914 0.130 0.000 2.417 95 V HA 0.696 4.821 4.120 0.008 0.000 0.291 95 V C 0.889 177.013 176.094 0.050 0.000 1.024 95 V CA -0.358 62.006 62.300 0.107 0.000 0.861 95 V CB 1.431 33.365 31.823 0.184 0.000 0.985 95 V HN 0.982 nan 8.190 nan 0.000 0.436 96 G N 2.789 111.555 108.800 -0.057 0.000 2.606 96 G HA2 0.694 4.659 3.960 0.008 0.000 0.262 96 G HA3 0.694 4.659 3.960 0.008 0.000 0.262 96 G C -0.009 174.583 174.900 -0.513 0.000 1.394 96 G CA -0.144 44.789 45.100 -0.278 0.000 1.044 96 G HN 1.013 nan 8.290 nan 0.000 0.553 97 A N 0.391 122.760 122.820 -0.751 0.000 2.351 97 A HA 0.630 4.955 4.320 0.008 0.000 0.257 97 A C -1.921 175.543 177.584 -0.201 0.000 1.087 97 A CA -0.921 50.795 52.037 -0.534 0.000 0.798 97 A CB 0.071 18.849 19.000 -0.369 0.000 1.033 97 A HN 0.473 nan 8.150 nan 0.000 0.488 98 P HA 0.193 nan 4.420 nan 0.000 0.275 98 P C -0.942 176.335 177.300 -0.039 0.000 1.227 98 P CA -0.207 62.864 63.100 -0.047 0.000 0.781 98 P CB 0.765 32.456 31.700 -0.014 0.000 0.906 99 D N 0.863 121.245 120.400 -0.030 0.000 2.447 99 D HA -0.030 4.614 4.640 0.008 0.000 0.265 99 D C 1.135 177.428 176.300 -0.010 0.000 1.250 99 D CA -0.363 53.625 54.000 -0.020 0.000 1.046 99 D CB 0.196 40.986 40.800 -0.017 0.000 1.095 99 D HN 0.357 nan 8.370 nan 0.000 0.555 100 E N -0.215 119.981 120.200 -0.006 0.000 2.160 100 E HA -0.218 4.137 4.350 0.008 0.000 0.195 100 E C 1.544 178.145 176.600 0.000 0.000 0.991 100 E CA 1.567 57.966 56.400 -0.001 0.000 0.810 100 E CB -0.291 29.409 29.700 -0.000 0.000 0.742 100 E HN 0.492 nan 8.360 nan 0.000 0.466 101 S N -1.085 114.615 115.700 -0.000 0.000 2.561 101 S HA 0.128 4.603 4.470 0.008 0.000 0.225 101 S C 1.554 176.155 174.600 0.002 0.000 0.977 101 S CA 0.979 59.180 58.200 0.002 0.000 0.926 101 S CB -0.056 63.145 63.200 0.002 0.000 0.769 101 S HN 0.479 nan 8.310 nan 0.000 0.533 102 G N 0.964 109.764 108.800 -0.000 0.000 2.175 102 G HA2 -0.248 3.716 3.960 0.008 0.000 0.244 102 G HA3 -0.248 3.716 3.960 0.008 0.000 0.244 102 G C 0.165 175.064 174.900 -0.001 0.000 0.982 102 G CA -0.066 45.035 45.100 0.001 0.000 0.641 102 G HN 0.603 nan 8.290 nan 0.000 0.527 103 R N 0.076 120.573 120.500 -0.005 0.000 2.615 103 R HA 0.692 5.037 4.340 0.008 0.000 0.270 103 R C 0.544 176.835 176.300 -0.016 0.000 1.081 103 R CA -0.070 56.026 56.100 -0.007 0.000 1.154 103 R CB 0.529 30.826 30.300 -0.006 0.000 1.063 103 R HN 0.323 nan 8.270 nan 0.000 0.519 104 R N 0.027 120.517 120.500 -0.016 0.000 2.795 104 R HA 0.301 4.646 4.340 0.008 0.000 0.275 104 R C -0.780 175.506 176.300 -0.022 0.000 0.981 104 R CA -0.769 55.314 56.100 -0.028 0.000 0.917 104 R CB 2.230 32.517 30.300 -0.022 0.000 1.202 104 R HN 0.472 nan 8.270 nan 0.000 0.469 105 T N 2.351 116.887 114.554 -0.031 0.000 2.897 105 T HA 0.341 4.696 4.350 0.008 0.000 0.294 105 T C -0.073 174.624 174.700 -0.005 0.000 1.004 105 T CA -0.144 61.945 62.100 -0.017 0.000 1.106 105 T CB 0.572 69.428 68.868 -0.019 0.000 0.949 105 T HN 0.363 nan 8.240 nan 0.000 0.520 106 I N 2.315 122.886 120.570 0.002 0.000 2.465 106 I HA 0.427 4.602 4.170 0.008 0.000 0.291 106 I C -1.231 174.896 176.117 0.016 0.000 1.014 106 I CA -0.733 60.576 61.300 0.015 0.000 1.093 106 I CB 1.508 39.507 38.000 -0.000 0.000 1.267 106 I HN 0.462 nan 8.210 nan 0.000 0.431 107 D N 6.630 127.054 120.400 0.040 0.000 2.350 107 D HA 0.492 5.137 4.640 0.008 0.000 0.245 107 D C -1.020 175.313 176.300 0.054 0.000 1.036 107 D CA -0.125 53.902 54.000 0.045 0.000 0.848 107 D CB 2.811 43.684 40.800 0.123 0.000 1.307 107 D HN 0.188 nan 8.370 nan 0.000 0.469 108 V N 2.246 122.149 119.914 -0.019 0.000 2.487 108 V HA 0.337 4.461 4.120 0.008 0.000 0.298 108 V C -0.727 175.337 176.094 -0.051 0.000 1.028 108 V CA -0.665 61.645 62.300 0.017 0.000 0.860 108 V CB 1.612 33.444 31.823 0.015 0.000 0.991 108 V HN 0.505 nan 8.190 nan 0.000 0.427 109 H N 1.732 120.840 119.070 0.064 0.000 2.731 109 H HA 0.921 5.482 4.556 0.009 0.000 0.368 109 H C -0.004 175.545 175.328 0.367 0.000 1.168 109 H CA 0.069 56.230 56.048 0.187 0.000 1.181 109 H CB 2.051 31.824 29.762 0.017 0.000 1.743 109 H HN 0.951 nan 8.280 nan 0.000 0.547 110 A N 0.767 124.002 122.820 0.691 0.000 2.527 110 A HA 0.921 5.246 4.320 0.008 0.000 0.293 110 A C -1.396 176.475 177.584 0.479 0.000 1.117 110 A CA -0.161 52.218 52.037 0.571 0.000 0.723 110 A CB 1.456 20.579 19.000 0.206 0.000 1.313 110 A HN 0.853 nan 8.150 nan 0.000 0.411 111 A N 0.165 123.062 122.820 0.128 0.000 2.587 111 A HA 0.686 5.011 4.320 0.008 0.000 0.293 111 A C -0.740 176.768 177.584 -0.127 0.000 1.087 111 A CA -0.632 51.320 52.037 -0.142 0.000 0.692 111 A CB 0.695 19.282 19.000 -0.688 0.000 1.291 111 A HN 0.804 nan 8.150 nan 0.000 0.407 112 E N 1.202 121.338 120.200 -0.107 0.000 2.442 112 E HA 0.041 4.396 4.350 0.008 0.000 0.262 112 E C -0.773 175.749 176.600 -0.130 0.000 1.004 112 E CA -0.029 56.317 56.400 -0.090 0.000 0.928 112 E CB 0.569 30.227 29.700 -0.069 0.000 0.937 112 E HN 0.542 nan 8.360 nan 0.000 0.446 113 D N 1.739 122.085 120.400 -0.090 0.000 2.488 113 D HA 0.090 4.735 4.640 0.008 0.000 0.238 113 D C -0.764 175.480 176.300 -0.093 0.000 1.138 113 D CA 0.078 54.026 54.000 -0.087 0.000 0.873 113 D CB 0.747 41.517 40.800 -0.050 0.000 1.183 113 D HN 0.217 nan 8.370 nan 0.000 0.458 114 V N -0.143 119.711 119.914 -0.100 0.000 3.114 114 V HA 0.737 4.862 4.120 0.008 0.000 0.308 114 V C 0.783 176.842 176.094 -0.058 0.000 1.168 114 V CA -0.327 61.921 62.300 -0.085 0.000 1.015 114 V CB 1.195 32.949 31.823 -0.115 0.000 1.050 114 V HN 0.448 nan 8.190 nan 0.000 0.433 115 A N 0.638 123.433 122.820 -0.042 0.000 1.897 115 A HA 0.103 4.428 4.320 0.008 0.000 0.215 115 A C 0.963 178.536 177.584 -0.020 0.000 1.181 115 A CA 1.716 53.738 52.037 -0.025 0.000 0.620 115 A CB -0.370 18.617 19.000 -0.021 0.000 0.821 115 A HN 0.990 nan 8.150 nan 0.000 0.443 116 D N 0.019 120.404 120.400 -0.026 0.000 2.349 116 D HA 0.301 4.946 4.640 0.008 0.000 0.232 116 D C 0.823 177.112 176.300 -0.020 0.000 1.071 116 D CA -0.535 53.456 54.000 -0.015 0.000 0.832 116 D CB 0.962 41.754 40.800 -0.014 0.000 1.086 116 D HN -0.021 nan 8.370 nan 0.000 0.504 117 L N 3.208 124.435 121.223 0.007 0.000 2.261 117 L HA -0.123 4.222 4.340 0.008 0.000 0.216 117 L C 2.103 178.992 176.870 0.032 0.000 1.114 117 L CA 1.181 56.039 54.840 0.029 0.000 0.777 117 L CB -1.146 40.972 42.059 0.099 0.000 0.910 117 L HN 0.529 nan 8.230 nan 0.000 0.440 118 A N -0.719 122.116 122.820 0.025 0.000 2.070 118 A HA -0.180 4.145 4.320 0.008 0.000 0.220 118 A C 1.700 179.281 177.584 -0.005 0.000 1.159 118 A CA 1.414 53.468 52.037 0.029 0.000 0.656 118 A CB -0.296 18.716 19.000 0.021 0.000 0.800 118 A HN 0.365 nan 8.150 nan 0.000 0.453 119 D N 0.093 120.467 120.400 -0.043 0.000 2.340 119 D HA 0.235 4.880 4.640 0.008 0.000 0.220 119 D C 0.770 176.978 176.300 -0.153 0.000 1.039 119 D CA 0.709 54.664 54.000 -0.074 0.000 0.866 119 D CB -0.138 40.622 40.800 -0.067 0.000 0.913 119 D HN 0.412 nan 8.370 nan 0.000 0.523 120 A N 0.940 123.609 122.820 -0.253 0.000 2.492 120 A HA 0.065 4.390 4.320 0.008 0.000 0.254 120 A C 0.476 177.726 177.584 -0.556 0.000 1.091 120 A CA -0.012 51.684 52.037 -0.568 0.000 0.768 120 A CB 0.116 18.474 19.000 -1.070 0.000 1.028 120 A HN 0.040 nan 8.150 nan 0.000 0.498 121 Q N 2.497 122.047 119.800 -0.417 0.000 3.006 121 Q HA 0.129 4.474 4.340 0.008 0.000 0.260 121 Q C -1.224 174.710 176.000 -0.110 0.000 1.356 121 Q CA -0.093 55.593 55.803 -0.194 0.000 1.070 121 Q CB 0.163 28.842 28.738 -0.099 0.000 1.507 121 Q HN 0.772 nan 8.270 nan 0.000 0.568 122 W N 1.032 122.371 121.300 0.065 0.000 2.257 122 W HA 0.063 4.720 4.660 -0.006 0.000 0.337 122 W C 0.865 177.479 176.519 0.157 0.000 1.321 122 W CA 0.098 57.514 57.345 0.118 0.000 1.267 122 W CB 0.566 30.066 29.460 0.066 0.000 1.187 122 W HN 0.206 nan 8.180 nan 0.000 0.565 123 S N 1.910 117.897 115.700 0.477 0.000 2.548 123 S HA 0.253 4.728 4.470 0.008 0.000 0.286 123 S C -0.890 173.809 174.600 0.165 0.000 1.098 123 S CA -0.847 57.508 58.200 0.258 0.000 0.930 123 S CB 1.409 64.661 63.200 0.086 0.000 1.070 123 S HN 0.493 nan 8.310 nan 0.000 0.480 124 Q N 2.414 122.156 119.800 -0.097 0.000 2.288 124 Q HA 0.266 4.611 4.340 0.008 0.000 0.258 124 Q C 0.034 175.796 176.000 -0.396 0.000 0.957 124 Q CA -0.129 55.393 55.803 -0.469 0.000 0.919 124 Q CB 0.436 28.928 28.738 -0.410 0.000 1.185 124 Q HN 0.842 nan 8.270 nan 0.000 0.408 125 H N 1.691 120.673 119.070 -0.147 0.000 2.855 125 H HA 0.401 4.962 4.556 0.008 0.000 0.259 125 H C -0.486 174.827 175.328 -0.025 0.000 0.972 125 H CA 0.726 56.753 56.048 -0.034 0.000 1.213 125 H CB 1.408 31.180 29.762 0.017 0.000 1.451 125 H HN 0.645 nan 8.280 nan 0.000 0.484 126 A N 0.248 123.081 122.820 0.022 0.000 2.609 126 A HA 0.552 4.877 4.320 0.008 0.000 0.291 126 A C -0.941 176.627 177.584 -0.027 0.000 1.096 126 A CA -0.396 51.652 52.037 0.018 0.000 0.684 126 A CB 2.287 21.306 19.000 0.031 0.000 1.282 126 A HN 0.045 nan 8.150 nan 0.000 0.412 127 T N -0.992 113.557 114.554 -0.007 0.000 2.932 127 T HA 0.755 5.110 4.350 0.008 0.000 0.318 127 T C -0.163 174.536 174.700 -0.003 0.000 1.265 127 T CA 0.533 62.628 62.100 -0.009 0.000 1.036 127 T CB 1.506 70.370 68.868 -0.007 0.000 1.209 127 T HN 2.316 nan 8.240 nan 0.000 0.484 128 G N 1.212 110.008 108.800 -0.007 0.000 2.578 128 G HA2 0.624 4.589 3.960 0.008 0.000 0.302 128 G HA3 0.624 4.589 3.960 0.008 0.000 0.302 128 G C -1.438 173.457 174.900 -0.009 0.000 1.243 128 G CA -0.448 44.648 45.100 -0.008 0.000 0.843 128 G HN 0.831 nan 8.290 nan 0.000 0.486 129 T N 0.644 115.192 114.554 -0.011 0.000 2.971 129 T HA 0.585 4.940 4.350 0.008 0.000 0.304 129 T C -0.644 174.048 174.700 -0.014 0.000 1.038 129 T CA -0.305 61.788 62.100 -0.010 0.000 1.007 129 T CB 1.446 70.311 68.868 -0.006 0.000 1.055 129 T HN 0.454 nan 8.240 nan 0.000 0.451 130 L N 2.386 123.601 121.223 -0.013 0.000 2.322 130 L HA 0.912 5.257 4.340 0.008 0.000 0.279 130 L C 0.297 177.162 176.870 -0.008 0.000 1.036 130 L CA -0.644 54.188 54.840 -0.014 0.000 0.807 130 L CB 1.411 43.464 42.059 -0.011 0.000 1.226 130 L HN 0.828 nan 8.230 nan 0.000 0.433 131 A N 2.272 125.088 122.820 -0.007 0.000 2.525 131 A HA 0.720 5.045 4.320 0.008 0.000 0.291 131 A C -1.395 176.189 177.584 0.000 0.000 1.268 131 A CA -0.675 51.361 52.037 -0.001 0.000 0.712 131 A CB 1.166 20.167 19.000 0.002 0.000 1.320 131 A HN 0.571 nan 8.150 nan 0.000 0.456 132 Q N 0.141 119.944 119.800 0.006 0.000 2.354 132 Q HA 0.478 4.822 4.340 0.008 0.000 0.244 132 Q C 0.624 176.631 176.000 0.011 0.000 0.969 132 Q CA 0.625 56.434 55.803 0.009 0.000 0.885 132 Q CB 0.703 29.449 28.738 0.013 0.000 1.241 132 Q HN 0.961 nan 8.270 nan 0.000 0.461 133 G N 0.112 108.920 108.800 0.012 0.000 2.491 133 G HA2 0.419 4.384 3.960 0.008 0.000 0.242 133 G HA3 0.419 4.384 3.960 0.008 0.000 0.242 133 G C -0.576 174.349 174.900 0.042 0.000 1.266 133 G CA -0.253 44.857 45.100 0.017 0.000 0.844 133 G HN 0.521 nan 8.290 nan 0.000 0.571 134 V N -0.795 119.164 119.914 0.075 0.000 3.001 134 V HA 0.904 5.029 4.120 0.008 0.000 0.314 134 V C 0.436 176.633 176.094 0.172 0.000 1.099 134 V CA -0.868 61.494 62.300 0.104 0.000 0.989 134 V CB 1.289 33.172 31.823 0.099 0.000 1.040 134 V HN 1.331 nan 8.190 nan 0.000 0.434 135 A N 1.886 124.770 122.820 0.108 0.000 2.386 135 A HA 0.794 5.119 4.320 0.008 0.000 0.248 135 A C 0.649 178.232 177.584 -0.001 0.000 1.082 135 A CA 0.126 52.207 52.037 0.074 0.000 0.789 135 A CB 0.224 19.241 19.000 0.027 0.000 1.025 135 A HN 2.274 nan 8.150 nan 0.000 0.490 136 A N 1.514 124.244 122.820 -0.150 0.000 2.366 136 A HA 0.567 4.892 4.320 0.008 0.000 0.272 136 A C 1.022 178.485 177.584 -0.202 0.000 1.135 136 A CA 0.125 51.889 52.037 -0.454 0.000 0.804 136 A CB -0.314 18.427 19.000 -0.432 0.000 1.064 136 A HN 1.785 nan 8.150 nan 0.000 0.499 137 G N 2.142 110.837 108.800 -0.176 0.000 2.785 137 G HA2 0.386 4.351 3.960 0.008 0.000 0.256 137 G HA3 0.386 4.351 3.960 0.008 0.000 0.256 137 G C -1.834 173.029 174.900 -0.061 0.000 1.248 137 G CA -0.433 44.617 45.100 -0.083 0.000 0.914 137 G HN 0.689 nan 8.290 nan 0.000 0.580 138 P HA 0.252 nan 4.420 nan 0.000 0.276 138 P C -0.064 177.232 177.300 -0.006 0.000 1.252 138 P CA -0.795 62.299 63.100 -0.009 0.000 0.802 138 P CB 0.841 32.538 31.700 -0.006 0.000 1.035 139 R N 1.115 121.621 120.500 0.010 0.000 2.638 139 R HA -0.016 4.329 4.340 0.008 0.000 0.268 139 R C 0.031 176.301 176.300 -0.050 0.000 1.006 139 R CA 0.170 56.252 56.100 -0.029 0.000 1.088 139 R CB -0.126 30.145 30.300 -0.048 0.000 0.950 139 R HN 0.436 nan 8.270 nan 0.000 0.419 140 D N 2.109 122.465 120.400 -0.073 0.000 2.295 140 D HA 0.042 4.687 4.640 0.008 0.000 0.248 140 D C 0.244 176.509 176.300 -0.058 0.000 1.154 140 D CA -0.113 53.862 54.000 -0.042 0.000 0.857 140 D CB 1.440 42.224 40.800 -0.025 0.000 1.117 140 D HN 0.645 nan 8.370 nan 0.000 0.468 141 T N 0.170 114.705 114.554 -0.031 0.000 3.040 141 T HA 0.162 4.517 4.350 0.008 0.000 0.266 141 T C 0.744 175.435 174.700 -0.014 0.000 1.005 141 T CA -0.493 61.587 62.100 -0.035 0.000 0.906 141 T CB 0.125 68.972 68.868 -0.033 0.000 1.082 141 T HN 0.381 nan 8.240 nan 0.000 0.531 142 E N 1.889 122.092 120.200 0.005 0.000 2.408 142 E HA 0.059 4.414 4.350 0.008 0.000 0.259 142 E C -0.042 176.570 176.600 0.019 0.000 1.110 142 E CA -0.321 56.085 56.400 0.009 0.000 0.929 142 E CB 0.628 30.342 29.700 0.023 0.000 0.971 142 E HN 0.467 nan 8.360 nan 0.000 0.438 143 Q N 3.173 122.961 119.800 -0.019 0.000 2.349 143 Q HA -0.075 4.270 4.340 0.008 0.000 0.287 143 Q C -1.260 174.721 176.000 -0.031 0.000 1.044 143 Q CA 0.172 55.950 55.803 -0.041 0.000 0.918 143 Q CB 0.506 29.182 28.738 -0.102 0.000 1.242 143 Q HN 0.508 nan 8.270 nan 0.000 0.405 144 W N 7.851 129.008 121.300 -0.238 0.000 2.471 144 W HA 0.396 5.061 4.660 0.009 0.000 0.318 144 W C -2.502 173.687 176.519 -0.549 0.000 1.034 144 W CA -2.120 55.027 57.345 -0.330 0.000 1.224 144 W CB 1.315 30.652 29.460 -0.205 0.000 1.335 144 W HN 0.694 nan 8.180 nan 0.000 0.452 145 P HA 0.309 nan 4.420 nan 0.000 0.275 145 P C -2.604 174.138 177.300 -0.931 0.000 1.270 145 P CA -1.026 61.053 63.100 -1.703 0.000 0.791 145 P CB -0.046 30.382 31.700 -2.121 0.000 1.089 146 P HA 0.035 nan 4.420 nan 0.000 0.270 146 P C 1.009 178.049 177.300 -0.434 0.000 1.227 146 P CA 0.201 62.997 63.100 -0.508 0.000 0.788 146 P CB 0.252 31.660 31.700 -0.486 0.000 0.926 147 E N 0.355 120.394 120.200 -0.269 0.000 2.086 147 E HA -0.231 4.124 4.350 0.008 0.000 0.200 147 E C 0.432 176.915 176.600 -0.194 0.000 1.012 147 E CA 1.646 57.922 56.400 -0.206 0.000 0.812 147 E CB -0.266 29.355 29.700 -0.132 0.000 0.743 147 E HN 0.513 nan 8.360 nan 0.000 0.453 148 D N -0.340 119.956 120.400 -0.174 0.000 2.336 148 D HA 0.149 4.794 4.640 0.008 0.000 0.228 148 D C -0.439 175.778 176.300 -0.138 0.000 1.120 148 D CA 0.099 54.023 54.000 -0.128 0.000 0.839 148 D CB 0.193 40.944 40.800 -0.082 0.000 0.932 148 D HN 0.091 nan 8.370 nan 0.000 0.509 149 A N 0.673 123.350 122.820 -0.239 0.000 2.354 149 A HA 0.535 4.860 4.320 0.008 0.000 0.269 149 A C 0.316 177.858 177.584 -0.070 0.000 1.109 149 A CA -0.587 51.322 52.037 -0.213 0.000 0.800 149 A CB 0.732 19.425 19.000 -0.512 0.000 1.045 149 A HN 0.111 nan 8.150 nan 0.000 0.489 150 V N 0.751 120.702 119.914 0.062 0.000 2.667 150 V HA 0.645 4.770 4.120 0.008 0.000 0.308 150 V C 0.344 176.571 176.094 0.223 0.000 1.048 150 V CA -1.205 61.168 62.300 0.123 0.000 0.928 150 V CB 1.384 33.239 31.823 0.052 0.000 1.004 150 V HN 1.036 nan 8.190 nan 0.000 0.444 151 R N 2.991 123.609 120.500 0.196 0.000 2.585 151 R HA 0.299 4.644 4.340 0.008 0.000 0.275 151 R C -0.683 175.558 176.300 -0.099 0.000 1.018 151 R CA -0.097 55.976 56.100 -0.045 0.000 1.072 151 R CB 0.270 30.525 30.300 -0.075 0.000 0.953 151 R HN 0.851 nan 8.270 nan 0.000 0.419 152 I N 7.450 127.890 120.570 -0.217 0.000 2.297 152 I HA 0.234 4.409 4.170 0.008 0.000 0.291 152 I C -1.975 174.029 176.117 -0.189 0.000 1.033 152 I CA -2.381 58.823 61.300 -0.159 0.000 1.253 152 I CB 1.584 39.491 38.000 -0.154 0.000 1.396 152 I HN 0.399 nan 8.210 nan 0.000 0.476 153 P HA 0.154 nan 4.420 nan 0.000 0.271 153 P C 0.293 177.532 177.300 -0.102 0.000 1.216 153 P CA -0.052 62.983 63.100 -0.109 0.000 0.771 153 P CB 0.803 32.467 31.700 -0.061 0.000 0.864 154 L N 1.734 122.894 121.223 -0.105 0.000 2.693 154 L HA 0.066 4.411 4.340 0.008 0.000 0.235 154 L C 1.339 178.212 176.870 0.005 0.000 1.127 154 L CA 0.152 54.939 54.840 -0.087 0.000 0.914 154 L CB -0.195 41.782 42.059 -0.138 0.000 1.193 154 L HN 0.365 nan 8.230 nan 0.000 0.502 155 D N 1.766 122.168 120.400 0.005 0.000 2.106 155 D HA -0.226 4.419 4.640 0.008 0.000 0.191 155 D C 0.585 176.921 176.300 0.061 0.000 0.997 155 D CA 2.004 56.024 54.000 0.033 0.000 0.834 155 D CB -0.100 40.709 40.800 0.016 0.000 0.956 155 D HN 0.562 nan 8.370 nan 0.000 0.448 156 D N -1.210 119.217 120.400 0.045 0.000 2.525 156 D HA 0.009 4.654 4.640 0.008 0.000 0.229 156 D C 1.248 177.563 176.300 0.025 0.000 1.202 156 D CA -0.225 53.802 54.000 0.046 0.000 0.828 156 D CB -0.242 40.572 40.800 0.024 0.000 1.008 156 D HN 0.201 nan 8.370 nan 0.000 0.493 157 H N 0.210 119.230 119.070 -0.083 0.000 2.290 157 H HA -0.218 4.343 4.556 0.008 0.000 0.298 157 H C 0.781 175.975 175.328 -0.224 0.000 1.087 157 H CA 1.972 57.888 56.048 -0.220 0.000 1.291 157 H CB -0.065 29.460 29.762 -0.395 0.000 1.369 157 H HN 0.206 nan 8.280 nan 0.000 0.492 158 Y N 0.446 120.760 120.300 0.023 0.000 2.337 158 Y HA -0.088 4.467 4.550 0.008 0.000 0.293 158 Y C 2.289 178.203 175.900 0.022 0.000 1.123 158 Y CA 1.018 59.135 58.100 0.027 0.000 1.201 158 Y CB -0.063 38.479 38.460 0.137 0.000 1.011 158 Y HN 0.333 nan 8.280 nan 0.000 0.545 159 D N -0.535 119.949 120.400 0.139 0.000 2.084 159 D HA -0.157 4.488 4.640 0.008 0.000 0.194 159 D C 2.451 178.771 176.300 0.032 0.000 0.990 159 D CA 1.588 55.638 54.000 0.084 0.000 0.826 159 D CB -0.871 39.968 40.800 0.065 0.000 0.971 159 D HN 0.396 nan 8.370 nan 0.000 0.453 160 G N 1.206 109.993 108.800 -0.022 0.000 2.491 160 G HA2 -0.252 3.713 3.960 0.008 0.000 0.218 160 G HA3 -0.252 3.713 3.960 0.008 0.000 0.218 160 G C 1.853 176.726 174.900 -0.044 0.000 1.180 160 G CA 0.572 45.642 45.100 -0.051 0.000 0.774 160 G HN 0.244 nan 8.290 nan 0.000 0.562 161 L N 0.624 121.794 121.223 -0.089 0.000 2.017 161 L HA -0.100 4.245 4.340 0.008 0.000 0.208 161 L C 3.478 180.423 176.870 0.125 0.000 1.073 161 L CA 1.074 55.916 54.840 0.003 0.000 0.745 161 L CB -0.482 41.586 42.059 0.014 0.000 0.894 161 L HN 0.333 nan 8.230 nan 0.000 0.432 162 A N 0.042 122.930 122.820 0.114 0.000 1.917 162 A HA -0.277 4.048 4.320 0.008 0.000 0.219 162 A C 2.097 179.712 177.584 0.051 0.000 1.182 162 A CA 2.014 54.102 52.037 0.084 0.000 0.633 162 A CB -0.575 18.474 19.000 0.082 0.000 0.819 162 A HN 0.488 nan 8.150 nan 0.000 0.448 163 E N -0.464 119.762 120.200 0.044 0.000 2.114 163 E HA -0.265 4.090 4.350 0.008 0.000 0.199 163 E C 1.981 178.603 176.600 0.036 0.000 1.008 163 E CA 1.593 58.010 56.400 0.029 0.000 0.810 163 E CB -0.213 29.500 29.700 0.020 0.000 0.739 163 E HN 0.747 nan 8.360 nan 0.000 0.456 164 Q N -1.021 118.826 119.800 0.078 0.000 2.482 164 Q HA 0.035 4.380 4.340 0.008 0.000 0.209 164 Q C 0.927 176.991 176.000 0.107 0.000 0.961 164 Q CA 0.424 56.304 55.803 0.127 0.000 0.945 164 Q CB 0.691 29.551 28.738 0.203 0.000 1.012 164 Q HN 0.466 nan 8.270 nan 0.000 0.515 165 G N 0.056 108.862 108.800 0.011 0.000 2.194 165 G HA2 -0.277 3.688 3.960 0.008 0.000 0.236 165 G HA3 -0.277 3.688 3.960 0.008 0.000 0.236 165 G C -0.343 174.366 174.900 -0.320 0.000 0.987 165 G CA -0.436 44.564 45.100 -0.166 0.000 0.635 165 G HN 0.379 nan 8.290 nan 0.000 0.520 166 Y N 1.944 122.165 120.300 -0.133 0.000 2.594 166 Y HA 0.531 5.086 4.550 0.008 0.000 0.342 166 Y C 0.565 176.306 175.900 -0.266 0.000 1.010 166 Y CA -0.455 57.493 58.100 -0.253 0.000 1.270 166 Y CB 0.718 39.088 38.460 -0.150 0.000 1.125 166 Y HN 0.188 nan 8.280 nan 0.000 0.513 167 E N 3.624 123.660 120.200 -0.273 0.000 2.070 167 E HA 0.198 4.553 4.350 0.008 0.000 0.261 167 E C -1.386 175.081 176.600 -0.221 0.000 0.926 167 E CA -0.643 55.667 56.400 -0.149 0.000 0.760 167 E CB 0.648 30.277 29.700 -0.118 0.000 1.133 167 E HN 0.517 nan 8.360 nan 0.000 0.420 168 Y N 1.048 121.379 120.300 0.053 0.000 2.341 168 Y HA 0.333 4.887 4.550 0.008 0.000 0.340 168 Y C 1.136 177.061 175.900 0.042 0.000 0.997 168 Y CA -0.550 57.580 58.100 0.050 0.000 1.149 168 Y CB 1.343 39.903 38.460 0.168 0.000 1.171 168 Y HN 0.480 nan 8.280 nan 0.000 0.494 169 G N 3.702 112.637 108.800 0.226 0.000 2.616 169 G HA2 0.179 4.144 3.960 0.008 0.000 0.268 169 G HA3 0.179 4.144 3.960 0.008 0.000 0.268 169 G C -1.747 173.242 174.900 0.149 0.000 1.213 169 G CA -1.345 43.858 45.100 0.171 0.000 0.926 169 G HN 0.404 nan 8.290 nan 0.000 0.523 170 P HA -0.194 nan 4.420 nan 0.000 0.217 170 P C 2.300 179.612 177.300 0.020 0.000 1.151 170 P CA 2.198 65.305 63.100 0.012 0.000 0.849 170 P CB 0.054 31.769 31.700 0.025 0.000 0.787 171 S N -1.754 114.008 115.700 0.104 0.000 2.383 171 S HA -0.163 4.312 4.470 0.008 0.000 0.229 171 S C 1.609 176.134 174.600 -0.125 0.000 1.030 171 S CA 1.258 59.469 58.200 0.019 0.000 1.002 171 S CB -1.681 61.596 63.200 0.128 0.000 0.829 171 S HN 0.086 nan 8.310 nan 0.000 0.467 172 F N 1.662 121.627 119.950 0.026 0.000 2.765 172 F HA 0.324 4.855 4.527 0.007 0.000 0.302 172 F C 1.451 177.144 175.800 -0.178 0.000 1.111 172 F CA -0.182 57.834 58.000 0.027 0.000 1.359 172 F CB -0.061 39.126 39.000 0.313 0.000 1.097 172 F HN 0.178 nan 8.300 nan 0.000 0.577 173 Q N 0.743 120.415 119.800 -0.213 0.000 3.254 173 Q HA 0.263 4.608 4.340 0.008 0.000 0.315 173 Q C 1.015 176.911 176.000 -0.174 0.000 1.405 173 Q CA -0.178 55.239 55.803 -0.645 0.000 0.966 173 Q CB 0.403 28.708 28.738 -0.722 0.000 1.706 173 Q HN 0.311 nan 8.270 nan 0.000 0.525 174 A N 1.163 123.970 122.820 -0.022 0.000 2.348 174 A HA 0.180 4.505 4.320 0.008 0.000 0.224 174 A C 0.517 178.133 177.584 0.054 0.000 1.227 174 A CA -0.263 51.768 52.037 -0.010 0.000 0.885 174 A CB 0.422 19.383 19.000 -0.066 0.000 0.933 174 A HN 0.486 nan 8.150 nan 0.000 0.506 175 L N 1.237 122.542 121.223 0.137 0.000 2.485 175 L HA 0.162 4.507 4.340 0.008 0.000 0.279 175 L C 1.285 178.179 176.870 0.041 0.000 1.124 175 L CA -0.639 54.236 54.840 0.059 0.000 0.888 175 L CB 0.451 42.487 42.059 -0.039 0.000 1.217 175 L HN 0.275 nan 8.230 nan 0.000 0.464 176 R N 2.635 123.146 120.500 0.018 0.000 2.156 176 R HA 0.381 4.726 4.340 0.008 0.000 0.207 176 R C 0.227 176.492 176.300 -0.058 0.000 1.040 176 R CA 0.346 56.450 56.100 0.007 0.000 1.013 176 R CB 0.261 30.579 30.300 0.031 0.000 0.931 176 R HN 0.634 nan 8.270 nan 0.000 0.465 177 A N -0.068 122.684 122.820 -0.113 0.000 2.604 177 A HA 0.775 5.100 4.320 0.008 0.000 0.295 177 A C -1.643 175.640 177.584 -0.501 0.000 1.067 177 A CA -0.115 51.700 52.037 -0.369 0.000 0.683 177 A CB 1.698 20.467 19.000 -0.385 0.000 1.281 177 A HN 0.159 nan 8.150 nan 0.000 0.407 178 A N 0.888 123.220 122.820 -0.813 0.000 2.606 178 A HA 0.880 5.205 4.320 0.008 0.000 0.293 178 A C -1.628 175.536 177.584 -0.699 0.000 1.082 178 A CA -0.464 51.257 52.037 -0.526 0.000 0.685 178 A CB 1.086 19.925 19.000 -0.268 0.000 1.284 178 A HN 1.130 nan 8.150 nan 0.000 0.408 179 W N -0.099 121.182 121.300 -0.033 0.000 3.075 179 W HA 0.689 5.353 4.660 0.008 0.000 0.334 179 W C -0.175 176.385 176.519 0.068 0.000 1.243 179 W CA -0.529 56.786 57.345 -0.050 0.000 1.170 179 W CB 2.244 31.591 29.460 -0.187 0.000 1.452 179 W HN 0.930 nan 8.180 nan 0.000 0.572 180 R N 2.012 122.680 120.500 0.281 0.000 2.725 180 R HA 0.505 4.850 4.340 0.008 0.000 0.277 180 R C -1.284 175.127 176.300 0.185 0.000 0.987 180 R CA -0.663 55.571 56.100 0.224 0.000 0.901 180 R CB 2.555 32.917 30.300 0.104 0.000 1.207 180 R HN 0.439 nan 8.270 nan 0.000 0.463 181 K N 3.949 124.482 120.400 0.221 0.000 2.601 181 K HA 0.219 4.543 4.320 0.008 0.000 0.249 181 K C -0.999 175.666 176.600 0.108 0.000 0.966 181 K CA -0.444 55.925 56.287 0.136 0.000 0.827 181 K CB 0.856 33.437 32.500 0.135 0.000 1.178 181 K HN 0.860 nan 8.250 nan 0.000 0.437 182 D N 2.147 122.582 120.400 0.058 0.000 3.685 182 D HA -0.242 4.403 4.640 0.008 0.000 0.152 182 D C -0.070 176.250 176.300 0.033 0.000 0.966 182 D CA 1.148 55.171 54.000 0.038 0.000 1.085 182 D CB -0.363 40.459 40.800 0.038 0.000 0.521 182 D HN 0.720 nan 8.370 nan 0.000 0.543 183 D N 0.497 120.910 120.400 0.021 0.000 2.368 183 D HA 0.192 4.837 4.640 0.008 0.000 0.218 183 D C -0.271 176.021 176.300 -0.013 0.000 1.112 183 D CA 0.241 54.243 54.000 0.004 0.000 0.834 183 D CB 0.292 41.089 40.800 -0.005 0.000 0.953 183 D HN 0.039 nan 8.370 nan 0.000 0.505 184 S N -0.038 115.661 115.700 -0.002 0.000 2.562 184 S HA 0.443 4.918 4.470 0.008 0.000 0.275 184 S C 0.126 174.660 174.600 -0.111 0.000 1.281 184 S CA -0.507 57.638 58.200 -0.092 0.000 1.045 184 S CB 2.279 65.423 63.200 -0.093 0.000 0.962 184 S HN -0.140 nan 8.310 nan 0.000 0.503 185 V N 3.274 123.028 119.914 -0.267 0.000 2.604 185 V HA 0.466 4.591 4.120 0.008 0.000 0.305 185 V C -1.454 174.436 176.094 -0.340 0.000 1.043 185 V CA -0.685 61.530 62.300 -0.142 0.000 0.888 185 V CB 1.278 33.057 31.823 -0.073 0.000 0.995 185 V HN 0.838 nan 8.190 nan 0.000 0.429 186 Y N 2.300 122.663 120.300 0.104 0.000 2.393 186 Y HA 0.833 5.388 4.550 0.008 0.000 0.341 186 Y C 0.299 176.381 175.900 0.305 0.000 0.988 186 Y CA -0.577 57.621 58.100 0.164 0.000 1.078 186 Y CB 2.253 40.623 38.460 -0.150 0.000 1.203 186 Y HN 0.771 nan 8.280 nan 0.000 0.453 187 A N 2.110 125.276 122.820 0.578 0.000 2.572 187 A HA 0.680 5.005 4.320 0.008 0.000 0.295 187 A C -1.404 176.539 177.584 0.598 0.000 1.072 187 A CA -0.984 51.312 52.037 0.431 0.000 0.691 187 A CB 1.465 20.568 19.000 0.171 0.000 1.291 187 A HN 0.754 nan 8.150 nan 0.000 0.404 188 E N 0.341 120.816 120.200 0.458 0.000 2.175 188 E HA 0.564 4.919 4.350 0.008 0.000 0.278 188 E C -1.280 175.419 176.600 0.164 0.000 0.969 188 E CA -0.566 56.042 56.400 0.345 0.000 0.796 188 E CB 2.094 32.014 29.700 0.366 0.000 1.104 188 E HN 0.359 nan 8.360 nan 0.000 0.395 189 V N 2.511 122.492 119.914 0.112 0.000 2.686 189 V HA 0.521 4.646 4.120 0.008 0.000 0.306 189 V C -0.693 175.414 176.094 0.022 0.000 1.065 189 V CA -0.581 61.759 62.300 0.067 0.000 0.894 189 V CB 1.839 33.714 31.823 0.087 0.000 1.004 189 V HN 0.826 nan 8.190 nan 0.000 0.424 190 S N 4.660 120.350 115.700 -0.017 0.000 2.547 190 S HA 0.863 5.338 4.470 0.008 0.000 0.270 190 S C -1.042 173.490 174.600 -0.112 0.000 1.150 190 S CA -0.816 57.346 58.200 -0.063 0.000 0.850 190 S CB 2.024 65.195 63.200 -0.048 0.000 1.118 190 S HN 1.029 nan 8.310 nan 0.000 0.461 191 I N -1.352 119.113 120.570 -0.174 0.000 3.145 191 I HA 0.964 5.139 4.170 0.008 0.000 0.313 191 I C -0.182 175.815 176.117 -0.200 0.000 1.122 191 I CA -1.767 59.392 61.300 -0.234 0.000 0.987 191 I CB 1.577 39.327 38.000 -0.416 0.000 1.236 191 I HN 0.878 nan 8.210 nan 0.000 0.453 192 A N 2.320 125.030 122.820 -0.183 0.000 2.409 192 A HA 0.711 5.036 4.320 0.008 0.000 0.262 192 A C 0.522 178.017 177.584 -0.149 0.000 1.113 192 A CA -0.110 51.849 52.037 -0.130 0.000 0.790 192 A CB 0.130 19.081 19.000 -0.082 0.000 1.046 192 A HN 1.161 nan 8.150 nan 0.000 0.496 193 A N 2.017 124.775 122.820 -0.103 0.000 2.567 193 A HA 0.331 4.656 4.320 0.008 0.000 0.240 193 A C 0.647 178.220 177.584 -0.018 0.000 1.053 193 A CA 0.842 52.839 52.037 -0.068 0.000 0.755 193 A CB 0.027 19.003 19.000 -0.041 0.000 0.978 193 A HN 1.004 nan 8.150 nan 0.000 0.507 194 D N 0.408 120.833 120.400 0.041 0.000 2.736 194 D HA 0.053 4.698 4.640 0.008 0.000 0.146 194 D C -0.426 175.948 176.300 0.124 0.000 1.409 194 D CA -0.290 53.767 54.000 0.094 0.000 1.559 194 D CB 0.040 40.921 40.800 0.136 0.000 1.683 194 D HN 0.602 nan 8.370 nan 0.000 0.196 195 E N 1.859 122.185 120.200 0.210 0.000 2.344 195 E HA 0.139 4.494 4.350 0.008 0.000 0.270 195 E C -0.234 176.420 176.600 0.089 0.000 1.021 195 E CA 0.239 56.717 56.400 0.130 0.000 0.887 195 E CB 1.543 31.324 29.700 0.136 0.000 0.997 195 E HN 0.217 nan 8.360 nan 0.000 0.429 196 E N 0.143 120.336 120.200 -0.010 0.000 2.280 196 E HA 0.426 4.781 4.350 0.008 0.000 0.264 196 E C 0.634 177.128 176.600 -0.177 0.000 1.064 196 E CA 0.366 56.744 56.400 -0.037 0.000 0.900 196 E CB 1.059 30.742 29.700 -0.028 0.000 1.123 196 E HN 0.539 nan 8.360 nan 0.000 0.418 197 G N 0.760 109.460 108.800 -0.167 0.000 2.211 197 G HA2 -0.223 3.742 3.960 0.008 0.000 0.201 197 G HA3 -0.223 3.742 3.960 0.008 0.000 0.201 197 G C -0.438 174.240 174.900 -0.370 0.000 0.997 197 G CA -0.043 44.909 45.100 -0.247 0.000 0.652 197 G HN 0.367 nan 8.290 nan 0.000 0.500 198 Y N 0.635 120.777 120.300 -0.263 0.000 2.379 198 Y HA 0.486 5.043 4.550 0.012 0.000 0.337 198 Y C 1.803 177.661 175.900 -0.070 0.000 1.238 198 Y CA 0.617 58.554 58.100 -0.271 0.000 1.405 198 Y CB 0.946 39.248 38.460 -0.262 0.000 1.310 198 Y HN 0.178 nan 8.280 nan 0.000 0.569 199 A N 2.764 125.713 122.820 0.214 0.000 1.874 199 A HA 0.007 4.332 4.320 0.008 0.000 0.214 199 A C 0.076 177.757 177.584 0.162 0.000 1.189 199 A CA 0.976 53.098 52.037 0.143 0.000 0.615 199 A CB -0.152 18.922 19.000 0.122 0.000 0.830 199 A HN 0.655 nan 8.150 nan 0.000 0.443 200 F N 0.152 120.125 119.950 0.039 0.000 2.745 200 F HA 0.309 4.840 4.527 0.007 0.000 0.343 200 F C -0.050 175.715 175.800 -0.058 0.000 1.196 200 F CA -1.031 56.968 58.000 -0.002 0.000 1.021 200 F CB 0.912 39.892 39.000 -0.033 0.000 1.297 200 F HN 0.308 nan 8.300 nan 0.000 0.486 201 H N 7.607 126.677 119.070 -0.001 0.000 3.214 201 H HA -0.013 4.549 4.556 0.010 0.000 0.291 201 H C -1.687 173.469 175.328 -0.286 0.000 0.926 201 H CA -0.309 55.521 56.048 -0.364 0.000 1.409 201 H CB 1.317 30.835 29.762 -0.406 0.000 1.406 201 H HN 0.420 nan 8.280 nan 0.000 0.561 202 P HA -0.117 nan 4.420 nan 0.000 0.223 202 P C 1.584 178.743 177.300 -0.235 0.000 1.151 202 P CA 0.464 63.406 63.100 -0.263 0.000 0.787 202 P CB 0.442 31.996 31.700 -0.243 0.000 0.788 203 V N 0.314 119.992 119.914 -0.393 0.000 2.323 203 V HA -0.194 3.931 4.120 0.008 0.000 0.244 203 V C 2.638 178.560 176.094 -0.288 0.000 1.041 203 V CA 1.351 63.289 62.300 -0.604 0.000 1.025 203 V CB -1.327 29.849 31.823 -1.078 0.000 0.656 203 V HN 0.026 nan 8.190 nan 0.000 0.451 204 L N -0.230 120.895 121.223 -0.164 0.000 2.042 204 L HA -0.164 4.181 4.340 0.008 0.000 0.210 204 L C 2.198 179.191 176.870 0.205 0.000 1.076 204 L CA 1.945 56.797 54.840 0.021 0.000 0.749 204 L CB -0.590 41.498 42.059 0.048 0.000 0.893 204 L HN 0.298 nan 8.230 nan 0.000 0.432 205 L N -0.555 120.784 121.223 0.193 0.000 2.093 205 L HA -0.182 4.163 4.340 0.008 0.000 0.208 205 L C 2.073 178.980 176.870 0.061 0.000 1.085 205 L CA 2.101 56.877 54.840 -0.106 0.000 0.755 205 L CB -0.771 41.082 42.059 -0.343 0.000 0.904 205 L HN 0.488 nan 8.230 nan 0.000 0.435 206 D N -0.813 119.658 120.400 0.118 0.000 2.144 206 D HA -0.183 4.462 4.640 0.008 0.000 0.199 206 D C 2.131 178.560 176.300 0.215 0.000 0.984 206 D CA 1.263 55.412 54.000 0.249 0.000 0.834 206 D CB 0.053 41.096 40.800 0.406 0.000 0.955 206 D HN 0.424 nan 8.370 nan 0.000 0.465 207 A N -0.250 122.656 122.820 0.143 0.000 1.969 207 A HA -0.062 4.263 4.320 0.008 0.000 0.218 207 A C 2.413 180.051 177.584 0.089 0.000 1.169 207 A CA 1.156 53.255 52.037 0.103 0.000 0.635 207 A CB -0.672 18.360 19.000 0.052 0.000 0.810 207 A HN 0.222 nan 8.150 nan 0.000 0.445 208 V N -0.037 119.938 119.914 0.101 0.000 2.287 208 V HA -0.292 3.833 4.120 0.008 0.000 0.248 208 V C 3.046 179.169 176.094 0.049 0.000 1.053 208 V CA 2.043 64.393 62.300 0.084 0.000 1.027 208 V CB -1.194 30.670 31.823 0.068 0.000 0.646 208 V HN 0.606 nan 8.190 nan 0.000 0.447 209 A N -1.062 121.803 122.820 0.075 0.000 2.019 209 A HA -0.272 4.053 4.320 0.008 0.000 0.219 209 A C 2.124 179.718 177.584 0.018 0.000 1.164 209 A CA 1.666 53.707 52.037 0.006 0.000 0.644 209 A CB -0.501 18.544 19.000 0.076 0.000 0.805 209 A HN 0.648 nan 8.150 nan 0.000 0.449 210 Q N -0.417 119.419 119.800 0.060 0.000 2.297 210 Q HA -0.150 4.195 4.340 0.008 0.000 0.208 210 Q C 2.103 178.096 176.000 -0.012 0.000 0.981 210 Q CA 1.699 57.522 55.803 0.033 0.000 0.876 210 Q CB -0.515 28.235 28.738 0.019 0.000 0.921 210 Q HN 0.930 nan 8.270 nan 0.000 0.446 211 T N -1.383 113.159 114.554 -0.020 0.000 2.929 211 T HA -0.124 4.231 4.350 0.008 0.000 0.271 211 T C 1.593 176.262 174.700 -0.052 0.000 1.085 211 T CA 0.618 62.691 62.100 -0.043 0.000 1.125 211 T CB -0.101 68.754 68.868 -0.021 0.000 0.874 211 T HN 0.067 nan 8.240 nan 0.000 0.494 212 L N 2.477 123.669 121.223 -0.052 0.000 2.265 212 L HA 0.036 4.381 4.340 0.008 0.000 0.215 212 L C 2.917 179.761 176.870 -0.043 0.000 1.117 212 L CA 1.539 56.344 54.840 -0.059 0.000 0.782 212 L CB -0.795 41.219 42.059 -0.076 0.000 0.914 212 L HN 0.577 nan 8.230 nan 0.000 0.441 213 S N -1.579 114.106 115.700 -0.026 0.000 2.515 213 S HA -0.043 4.432 4.470 0.008 0.000 0.231 213 S C 1.698 176.300 174.600 0.004 0.000 0.987 213 S CA 0.550 58.745 58.200 -0.008 0.000 0.936 213 S CB -0.403 62.818 63.200 0.035 0.000 0.766 213 S HN 0.456 nan 8.310 nan 0.000 0.528 214 L N 0.760 121.965 121.223 -0.030 0.000 2.567 214 L HA 0.361 4.706 4.340 0.008 0.000 0.225 214 L C 1.579 178.428 176.870 -0.035 0.000 1.119 214 L CA 0.099 54.910 54.840 -0.048 0.000 0.871 214 L CB -0.465 41.533 42.059 -0.101 0.000 1.036 214 L HN 0.451 nan 8.230 nan 0.000 0.459 215 G N -1.171 107.609 108.800 -0.034 0.000 2.828 215 G HA2 0.429 4.394 3.960 0.008 0.000 0.244 215 G HA3 0.429 4.394 3.960 0.008 0.000 0.244 215 G C 0.897 175.783 174.900 -0.024 0.000 1.365 215 G CA 0.182 45.265 45.100 -0.029 0.000 1.041 215 G HN 0.013 nan 8.290 nan 0.000 0.560 216 A N -1.174 121.633 122.820 -0.021 0.000 2.186 216 A HA 0.012 4.337 4.320 0.008 0.000 0.219 216 A C 2.255 179.827 177.584 -0.021 0.000 1.159 216 A CA 1.191 53.218 52.037 -0.018 0.000 0.680 216 A CB -0.364 18.627 19.000 -0.015 0.000 0.787 216 A HN 0.345 nan 8.150 nan 0.000 0.467 217 L N -0.449 120.758 121.223 -0.027 0.000 2.072 217 L HA 0.055 4.400 4.340 0.008 0.000 0.205 217 L C 2.129 178.980 176.870 -0.032 0.000 1.079 217 L CA 1.415 56.237 54.840 -0.029 0.000 0.752 217 L CB -1.085 40.952 42.059 -0.036 0.000 0.906 217 L HN 0.366 nan 8.230 nan 0.000 0.436 218 G N 0.521 109.300 108.800 -0.035 0.000 2.800 218 G HA2 0.194 4.159 3.960 0.008 0.000 0.268 218 G HA3 0.194 4.159 3.960 0.008 0.000 0.268 218 G C 0.216 175.087 174.900 -0.050 0.000 0.707 218 G CA 0.820 45.893 45.100 -0.045 0.000 2.070 218 G HN 0.522 nan 8.290 nan 0.000 0.579 225 L N 3.203 124.536 121.223 0.183 0.000 2.307 225 L HA 0.521 4.866 4.340 0.008 0.000 0.282 225 L C -2.285 174.706 176.870 0.202 0.000 1.051 225 L CA -1.844 53.132 54.840 0.227 0.000 0.804 225 L CB 0.355 42.570 42.059 0.261 0.000 1.197 225 L HN 0.365 nan 8.230 nan 0.000 0.431 226 P HA 0.086 nan 4.420 nan 0.000 0.268 226 P C -0.145 177.310 177.300 0.258 0.000 1.205 226 P CA 0.227 63.388 63.100 0.102 0.000 0.771 226 P CB 0.307 31.990 31.700 -0.029 0.000 0.858 227 F N 1.161 121.138 119.950 0.045 0.000 2.834 227 F HA 0.684 5.216 4.527 0.008 0.000 0.332 227 F C -0.264 175.616 175.800 0.134 0.000 1.056 227 F CA -0.242 57.824 58.000 0.109 0.000 1.178 227 F CB 0.431 39.476 39.000 0.076 0.000 1.037 227 F HN 0.271 nan 8.300 nan 0.000 0.580 228 A N 0.421 122.807 122.820 -0.723 0.000 2.408 228 A HA 0.570 4.894 4.320 0.008 0.000 0.295 228 A C -2.204 175.232 177.584 -0.246 0.000 1.040 228 A CA -0.285 51.416 52.037 -0.560 0.000 0.707 228 A CB 0.294 18.729 19.000 -0.942 0.000 1.235 228 A HN 0.331 nan 8.150 nan 0.000 0.418 229 W N 1.308 122.483 121.300 -0.208 0.000 2.475 229 W HA 0.561 5.228 4.660 0.012 0.000 0.317 229 W C -0.325 176.124 176.519 -0.116 0.000 1.046 229 W CA -0.246 57.017 57.345 -0.137 0.000 1.215 229 W CB 1.735 31.132 29.460 -0.106 0.000 1.335 229 W HN 0.714 nan 8.180 nan 0.000 0.471 230 N N 1.698 120.449 118.700 0.086 0.000 2.399 230 N HA 0.411 5.156 4.740 0.008 0.000 0.280 230 N C -1.053 174.487 175.510 0.050 0.000 1.008 230 N CA -0.614 52.457 53.050 0.036 0.000 0.894 230 N CB 1.633 40.111 38.487 -0.015 0.000 1.273 230 N HN 0.301 nan 8.380 nan 0.000 0.486 231 T N 0.089 114.670 114.554 0.046 0.000 3.032 231 T HA -0.136 4.219 4.350 0.008 0.000 0.453 231 T C -0.426 174.310 174.700 0.060 0.000 0.774 231 T CA 0.183 62.308 62.100 0.042 0.000 2.352 231 T CB -1.151 67.737 68.868 0.033 0.000 1.663 231 T HN 0.228 nan 8.240 nan 0.000 0.599 232 V N 3.903 123.851 119.914 0.056 0.000 2.350 232 V HA 0.650 4.775 4.120 0.008 0.000 0.276 232 V C 0.961 177.057 176.094 0.005 0.000 1.028 232 V CA -0.158 62.175 62.300 0.055 0.000 0.860 232 V CB 1.559 33.404 31.823 0.036 0.000 0.990 232 V HN 0.917 nan 8.190 nan 0.000 0.453 233 T N 3.379 117.934 114.554 0.002 0.000 2.856 233 T HA 0.779 5.133 4.350 0.008 0.000 0.283 233 T C -0.998 173.584 174.700 -0.196 0.000 1.008 233 T CA -0.754 61.283 62.100 -0.104 0.000 0.997 233 T CB 1.859 70.686 68.868 -0.068 0.000 0.992 233 T HN 0.336 nan 8.240 nan 0.000 0.454 234 L N 2.710 123.733 121.223 -0.333 0.000 2.356 234 L HA 0.503 4.848 4.340 0.008 0.000 0.277 234 L C 0.209 176.816 176.870 -0.439 0.000 0.996 234 L CA -0.360 54.346 54.840 -0.224 0.000 0.822 234 L CB 1.288 43.324 42.059 -0.037 0.000 1.256 234 L HN 0.855 nan 8.230 nan 0.000 0.413 235 H N 3.824 122.933 119.070 0.064 0.000 2.874 235 H HA 0.567 5.129 4.556 0.009 0.000 0.264 235 H C -0.210 175.125 175.328 0.013 0.000 1.007 235 H CA 0.486 56.556 56.048 0.035 0.000 1.207 235 H CB 1.085 30.870 29.762 0.038 0.000 1.487 235 H HN 0.546 nan 8.280 nan 0.000 0.505 236 A N 0.687 123.555 122.820 0.080 0.000 2.520 236 A HA 0.570 4.895 4.320 0.008 0.000 0.298 236 A C -0.476 177.090 177.584 -0.029 0.000 1.051 236 A CA -0.462 51.584 52.037 0.016 0.000 0.690 236 A CB 1.859 20.862 19.000 0.005 0.000 1.281 236 A HN 0.073 nan 8.150 nan 0.000 0.402 237 S N -0.494 115.181 115.700 -0.041 0.000 2.718 237 S HA 0.729 5.204 4.470 0.008 0.000 0.300 237 S C 1.038 175.584 174.600 -0.090 0.000 1.117 237 S CA 0.534 58.698 58.200 -0.060 0.000 1.002 237 S CB 1.472 64.659 63.200 -0.021 0.000 1.092 237 S HN 2.442 nan 8.310 nan 0.000 0.542 238 G N 0.258 109.000 108.800 -0.097 0.000 2.143 238 G HA2 -0.125 3.840 3.960 0.008 0.000 0.248 238 G HA3 -0.125 3.840 3.960 0.008 0.000 0.248 238 G C 0.141 174.963 174.900 -0.131 0.000 0.991 238 G CA -0.054 44.999 45.100 -0.079 0.000 0.689 238 G HN 1.106 nan 8.290 nan 0.000 0.522 239 A N 0.018 122.692 122.820 -0.243 0.000 2.440 239 A HA 0.716 5.041 4.320 0.008 0.000 0.251 239 A C 1.384 178.811 177.584 -0.261 0.000 1.089 239 A CA 1.335 53.209 52.037 -0.273 0.000 0.779 239 A CB 0.430 19.186 19.000 -0.408 0.000 1.022 239 A HN 1.526 nan 8.150 nan 0.000 0.492 240 T N -1.752 112.689 114.554 -0.189 0.000 3.043 240 T HA 0.407 4.762 4.350 0.008 0.000 0.272 240 T C 0.260 174.869 174.700 -0.151 0.000 0.990 240 T CA 0.463 62.449 62.100 -0.190 0.000 0.897 240 T CB -0.025 68.744 68.868 -0.165 0.000 1.111 240 T HN 0.870 nan 8.240 nan 0.000 0.529 241 S N 1.028 116.653 115.700 -0.126 0.000 2.720 241 S HA 0.674 5.149 4.470 0.008 0.000 0.278 241 S C -0.851 173.701 174.600 -0.080 0.000 1.172 241 S CA -0.389 57.761 58.200 -0.084 0.000 1.019 241 S CB 1.142 64.301 63.200 -0.070 0.000 1.049 241 S HN 0.861 nan 8.310 nan 0.000 0.483 242 V N 2.626 122.512 119.914 -0.047 0.000 3.181 242 V HA 0.777 4.902 4.120 0.008 0.000 0.308 242 V C -1.017 175.049 176.094 -0.046 0.000 1.214 242 V CA -1.334 60.940 62.300 -0.043 0.000 1.053 242 V CB 1.865 33.707 31.823 0.032 0.000 1.069 242 V HN 0.822 nan 8.190 nan 0.000 0.441 243 R N 0.517 120.941 120.500 -0.126 0.000 2.589 243 R HA 0.884 5.229 4.340 0.008 0.000 0.293 243 R C -1.525 174.793 176.300 0.030 0.000 0.963 243 R CA -0.742 55.254 56.100 -0.173 0.000 0.905 243 R CB 2.298 32.075 30.300 -0.871 0.000 1.144 243 R HN 0.665 nan 8.270 nan 0.000 0.459 244 V N 2.760 122.817 119.914 0.239 0.000 2.588 244 V HA 0.380 4.505 4.120 0.008 0.000 0.304 244 V C -0.576 175.679 176.094 0.267 0.000 1.042 244 V CA -0.863 61.562 62.300 0.209 0.000 0.877 244 V CB 2.137 34.059 31.823 0.165 0.000 0.996 244 V HN 0.446 nan 8.190 nan 0.000 0.425 245 V N 3.699 123.695 119.914 0.137 0.000 2.384 245 V HA 0.782 4.907 4.120 0.008 0.000 0.287 245 V C 0.336 176.369 176.094 -0.102 0.000 1.020 245 V CA -0.475 61.794 62.300 -0.051 0.000 0.850 245 V CB 1.580 33.397 31.823 -0.011 0.000 0.987 245 V HN 0.997 nan 8.190 nan 0.000 0.436 246 A N 3.897 126.611 122.820 -0.176 0.000 2.288 246 A HA 0.852 5.177 4.320 0.008 0.000 0.320 246 A C 0.220 177.715 177.584 -0.150 0.000 1.217 246 A CA -0.420 51.542 52.037 -0.124 0.000 0.840 246 A CB 0.949 19.889 19.000 -0.100 0.000 1.179 246 A HN 0.897 nan 8.150 nan 0.000 0.504 247 T N 0.762 115.254 114.554 -0.102 0.000 2.863 247 T HA 0.709 5.064 4.350 0.008 0.000 0.285 247 T C -3.086 171.578 174.700 -0.059 0.000 1.009 247 T CA -2.272 59.779 62.100 -0.081 0.000 0.989 247 T CB 1.523 70.355 68.868 -0.061 0.000 1.004 247 T HN 0.286 nan 8.240 nan 0.000 0.455 248 P HA 0.361 nan 4.420 nan 0.000 0.266 248 P C -0.439 176.842 177.300 -0.033 0.000 1.195 248 P CA -0.213 62.865 63.100 -0.038 0.000 0.768 248 P CB 0.361 32.045 31.700 -0.026 0.000 0.838 249 A N 2.626 125.426 122.820 -0.034 0.000 3.045 249 A HA 0.625 4.949 4.320 0.008 0.000 0.244 249 A C 0.448 178.018 177.584 -0.023 0.000 0.917 249 A CA 0.215 52.234 52.037 -0.029 0.000 1.075 249 A CB -0.520 18.456 19.000 -0.038 0.000 1.202 249 A HN 0.792 nan 8.150 nan 0.000 0.486 250 G N -0.253 108.537 108.800 -0.016 0.000 2.610 250 G HA2 0.428 4.393 3.960 0.008 0.000 0.304 250 G HA3 0.428 4.393 3.960 0.008 0.000 0.304 250 G C 0.215 175.111 174.900 -0.008 0.000 1.309 250 G CA -0.381 44.713 45.100 -0.009 0.000 0.906 250 G HN 1.930 nan 8.290 nan 0.000 0.521 251 A N -0.045 122.775 122.820 0.001 0.000 2.492 251 A HA 0.527 4.852 4.320 0.008 0.000 0.254 251 A C 1.170 178.760 177.584 0.010 0.000 1.091 251 A CA 1.322 53.362 52.037 0.005 0.000 0.768 251 A CB -0.160 18.846 19.000 0.010 0.000 1.028 251 A HN 1.717 nan 8.150 nan 0.000 0.498 252 D N -0.933 119.470 120.400 0.005 0.000 3.012 252 D HA -0.186 4.459 4.640 0.008 0.000 0.222 252 D C 0.163 176.460 176.300 -0.006 0.000 1.167 252 D CA 1.690 55.697 54.000 0.010 0.000 0.854 252 D CB -1.602 39.222 40.800 0.041 0.000 1.107 252 D HN 1.191 nan 8.370 nan 0.000 0.421 253 A N -0.385 122.418 122.820 -0.027 0.000 2.498 253 A HA 0.841 5.166 4.320 0.008 0.000 0.298 253 A C -0.402 177.140 177.584 -0.070 0.000 1.075 253 A CA -0.625 51.377 52.037 -0.060 0.000 0.714 253 A CB 1.898 20.865 19.000 -0.056 0.000 1.299 253 A HN 0.050 nan 8.150 nan 0.000 0.407 254 M N 0.831 120.371 119.600 -0.100 0.000 2.550 254 M HA 0.628 5.113 4.480 0.008 0.000 0.292 254 M C -0.123 176.117 176.300 -0.100 0.000 1.221 254 M CA -0.619 54.627 55.300 -0.091 0.000 0.873 254 M CB 2.397 34.941 32.600 -0.094 0.000 1.727 254 M HN 0.896 nan 8.290 nan 0.000 0.459 255 A N 2.318 125.094 122.820 -0.073 0.000 2.304 255 A HA 0.901 5.226 4.320 0.008 0.000 0.301 255 A C -1.026 176.526 177.584 -0.052 0.000 1.132 255 A CA -0.517 51.487 52.037 -0.055 0.000 0.819 255 A CB 0.620 19.602 19.000 -0.031 0.000 1.094 255 A HN 0.822 nan 8.150 nan 0.000 0.492 256 L N 1.184 122.388 121.223 -0.030 0.000 2.386 256 L HA 0.666 5.011 4.340 0.008 0.000 0.271 256 L C 0.064 176.953 176.870 0.033 0.000 0.993 256 L CA -0.519 54.314 54.840 -0.010 0.000 0.819 256 L CB 2.156 44.205 42.059 -0.016 0.000 1.294 256 L HN 0.868 nan 8.230 nan 0.000 0.414 257 R N 2.057 122.584 120.500 0.046 0.000 2.476 257 R HA 0.724 5.069 4.340 0.008 0.000 0.305 257 R C -1.884 174.474 176.300 0.097 0.000 0.965 257 R CA -0.470 55.675 56.100 0.075 0.000 0.867 257 R CB 1.943 32.281 30.300 0.064 0.000 1.176 257 R HN 0.415 nan 8.270 nan 0.000 0.447 258 V N 4.165 124.153 119.914 0.125 0.000 2.444 258 V HA 0.471 4.595 4.120 0.008 0.000 0.294 258 V C -0.110 176.048 176.094 0.107 0.000 1.022 258 V CA -0.583 61.803 62.300 0.143 0.000 0.850 258 V CB 1.692 33.667 31.823 0.254 0.000 0.992 258 V HN 0.992 nan 8.190 nan 0.000 0.426 259 T N 0.133 114.704 114.554 0.028 0.000 2.926 259 T HA 0.684 5.039 4.350 0.008 0.000 0.289 259 T C -0.623 174.037 174.700 -0.067 0.000 1.054 259 T CA -0.901 61.187 62.100 -0.021 0.000 1.015 259 T CB 2.009 70.823 68.868 -0.090 0.000 1.167 259 T HN 0.662 nan 8.240 nan 0.000 0.526 260 D N -0.187 120.179 120.400 -0.056 0.000 2.411 260 D HA 0.326 4.971 4.640 0.008 0.000 0.251 260 D C -2.041 174.158 176.300 -0.168 0.000 1.201 260 D CA -2.342 51.610 54.000 -0.081 0.000 0.996 260 D CB -0.264 40.532 40.800 -0.007 0.000 1.101 260 D HN 0.201 nan 8.370 nan 0.000 0.504 261 P HA 0.091 nan 4.420 nan 0.000 0.230 261 P C 0.696 177.866 177.300 -0.217 0.000 1.158 261 P CA 1.307 64.272 63.100 -0.224 0.000 0.769 261 P CB 0.063 31.677 31.700 -0.144 0.000 0.807 262 A N -0.785 121.924 122.820 -0.185 0.000 2.238 262 A HA 0.419 4.744 4.320 0.008 0.000 0.208 262 A C 1.748 179.088 177.584 -0.407 0.000 1.177 262 A CA 0.849 52.735 52.037 -0.252 0.000 0.804 262 A CB -1.188 17.693 19.000 -0.197 0.000 0.823 262 A HN 0.243 nan 8.150 nan 0.000 0.482 263 G N -1.336 107.263 108.800 -0.336 0.000 2.176 263 G HA2 -0.259 3.706 3.960 0.008 0.000 0.253 263 G HA3 -0.259 3.706 3.960 0.008 0.000 0.253 263 G C 0.051 174.803 174.900 -0.246 0.000 0.979 263 G CA 0.364 45.295 45.100 -0.282 0.000 0.641 263 G HN 0.773 nan 8.290 nan 0.000 0.530 264 H N -0.497 118.534 119.070 -0.065 0.000 2.732 264 H HA 0.465 5.026 4.556 0.008 0.000 0.351 264 H C 0.602 175.907 175.328 -0.038 0.000 1.090 264 H CA -0.455 55.565 56.048 -0.048 0.000 1.431 264 H CB 1.237 30.975 29.762 -0.040 0.000 1.447 264 H HN 0.254 nan 8.280 nan 0.000 0.582 265 L N 3.578 124.854 121.223 0.089 0.000 2.416 265 L HA -0.004 4.341 4.340 0.008 0.000 0.272 265 L C 0.189 177.132 176.870 0.121 0.000 1.161 265 L CA 0.433 55.304 54.840 0.052 0.000 0.845 265 L CB 0.748 42.769 42.059 -0.062 0.000 1.119 265 L HN 0.627 nan 8.230 nan 0.000 0.464 266 V N 3.860 123.871 119.914 0.162 0.000 3.090 266 V HA 0.597 4.722 4.120 0.008 0.000 0.237 266 V C 0.394 176.660 176.094 0.287 0.000 1.209 266 V CA 0.663 63.071 62.300 0.180 0.000 1.209 266 V CB 0.371 32.248 31.823 0.089 0.000 0.971 266 V HN 0.912 nan 8.190 nan 0.000 0.477 267 A N -0.123 122.890 122.820 0.322 0.000 2.604 267 A HA 0.722 5.047 4.320 0.008 0.000 0.295 267 A C -0.498 177.234 177.584 0.248 0.000 1.067 267 A CA 0.232 52.453 52.037 0.308 0.000 0.683 267 A CB 1.592 20.809 19.000 0.362 0.000 1.281 267 A HN 0.276 nan 8.150 nan 0.000 0.407 268 T N -1.773 112.901 114.554 0.200 0.000 2.906 268 T HA 0.767 5.122 4.350 0.008 0.000 0.295 268 T C -1.122 173.643 174.700 0.109 0.000 1.061 268 T CA -0.740 61.447 62.100 0.145 0.000 1.000 268 T CB 1.561 70.520 68.868 0.151 0.000 1.103 268 T HN 1.288 nan 8.240 nan 0.000 0.486 269 V N 2.405 122.368 119.914 0.082 0.000 2.524 269 V HA 0.298 4.423 4.120 0.008 0.000 0.297 269 V C 0.048 176.159 176.094 0.028 0.000 1.035 269 V CA -0.702 61.642 62.300 0.074 0.000 0.867 269 V CB 1.615 33.483 31.823 0.075 0.000 1.004 269 V HN 0.994 nan 8.190 nan 0.000 0.426 270 D N 2.378 122.795 120.400 0.029 0.000 2.117 270 D HA -0.033 4.612 4.640 0.008 0.000 0.197 270 D C 0.877 177.164 176.300 -0.022 0.000 0.987 270 D CA 1.765 55.770 54.000 0.009 0.000 0.829 270 D CB 0.244 41.052 40.800 0.014 0.000 0.961 270 D HN 0.717 nan 8.370 nan 0.000 0.460 271 S N -0.886 114.789 115.700 -0.042 0.000 2.543 271 S HA 0.463 4.938 4.470 0.008 0.000 0.273 271 S C -1.027 173.473 174.600 -0.166 0.000 1.152 271 S CA -1.032 57.113 58.200 -0.091 0.000 0.910 271 S CB 1.826 64.981 63.200 -0.075 0.000 1.105 271 S HN 0.096 nan 8.310 nan 0.000 0.465 272 L N 3.181 124.247 121.223 -0.261 0.000 2.305 272 L HA 0.722 5.067 4.340 0.008 0.000 0.284 272 L C -1.363 175.313 176.870 -0.324 0.000 1.013 272 L CA -0.799 53.758 54.840 -0.472 0.000 0.819 272 L CB 1.416 43.087 42.059 -0.647 0.000 1.227 272 L HN 0.719 nan 8.230 nan 0.000 0.417 273 V N 5.276 125.003 119.914 -0.311 0.000 2.513 273 V HA 0.448 4.572 4.120 0.008 0.000 0.299 273 V C 0.013 176.107 176.094 0.001 0.000 1.035 273 V CA -0.697 61.525 62.300 -0.130 0.000 0.889 273 V CB 1.947 33.704 31.823 -0.111 0.000 0.988 273 V HN 0.570 nan 8.190 nan 0.000 0.440 274 V N 2.942 122.914 119.914 0.096 0.000 2.732 274 V HA 0.886 5.011 4.120 0.008 0.000 0.310 274 V C -0.341 175.880 176.094 0.212 0.000 1.053 274 V CA -0.633 61.769 62.300 0.170 0.000 0.957 274 V CB 1.684 33.542 31.823 0.059 0.000 1.018 274 V HN 1.087 nan 8.190 nan 0.000 0.452 275 R N 0.000 120.588 120.500 0.146 0.000 2.786 275 R HA 0.000 4.345 4.340 0.008 0.000 0.208 275 R CA 0.000 56.058 56.100 -0.069 0.000 0.921 275 R CB 0.000 29.974 30.300 -0.544 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535