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 2xxb_1_A DATA FIRST_RESID 22 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVWAX XGSYGDLEGA RAVVLAAGVA QRXPGETRLQ LLDRNAQVFA DATA SEQUENCE QVVPRVLEAA EAVLLVATNP VDVMTQVAYA LSGLPPGRVV GSGTILDTAR DATA SEQUENCE FRALLAEYLR VAPQSVHAYV LGEHGDSEVL VWSSAQVPLE FAEARGRALS DATA SEQUENCE PEDRARIDEG VRRAAYRIIE GKGATYYGIG AGLARLVRAI LTDEKGVYTV DATA SEQUENCE SAFTPEVAGV LEXVSLSLPR ILGAGGVAXG TVYPSLSPEE RAALRRSAEI DATA SEQUENCE LKEAAFALGF 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.335 176.300 0.058 0.000 1.140 22 M CA 0.000 55.331 55.300 0.051 0.000 0.988 22 M CB 0.000 32.618 32.600 0.030 0.000 1.302 23 K N 2.254 122.683 120.400 0.048 0.000 2.138 23 K HA 0.841 5.168 4.320 0.012 0.000 0.263 23 K C -1.728 174.865 176.600 -0.011 0.000 0.965 23 K CA -0.531 55.776 56.287 0.033 0.000 0.868 23 K CB 1.707 34.236 32.500 0.048 0.000 1.083 23 K HN 0.566 nan 8.250 nan 0.000 0.443 24 V N 2.148 122.035 119.914 -0.044 0.000 2.760 24 V HA 0.502 4.629 4.120 0.012 0.000 0.309 24 V C 0.010 176.029 176.094 -0.125 0.000 1.077 24 V CA -0.836 61.422 62.300 -0.069 0.000 0.910 24 V CB 1.926 33.716 31.823 -0.055 0.000 1.008 24 V HN 0.973 nan 8.190 nan 0.000 0.424 25 G N 3.729 112.450 108.800 -0.131 0.000 2.417 25 G HA2 0.814 4.781 3.960 0.012 0.000 0.334 25 G HA3 0.814 4.781 3.960 0.012 0.000 0.334 25 G C -1.105 173.698 174.900 -0.161 0.000 1.150 25 G CA -0.568 44.422 45.100 -0.182 0.000 0.923 25 G HN 0.593 nan 8.290 nan 0.000 0.485 26 I N 1.330 121.784 120.570 -0.194 0.000 2.500 26 I HA 0.233 4.410 4.170 0.012 0.000 0.286 26 I C -0.729 175.278 176.117 -0.185 0.000 1.063 26 I CA -0.842 60.361 61.300 -0.163 0.000 1.062 26 I CB 2.302 40.212 38.000 -0.150 0.000 1.223 26 I HN 0.053 nan 8.210 nan 0.000 0.435 27 V N 4.741 124.562 119.914 -0.155 0.000 2.370 27 V HA 0.783 4.910 4.120 0.012 0.000 0.279 27 V C 0.519 176.544 176.094 -0.116 0.000 1.029 27 V CA -0.401 61.802 62.300 -0.162 0.000 0.870 27 V CB 1.147 32.895 31.823 -0.124 0.000 0.984 27 V HN 1.052 nan 8.190 nan 0.000 0.451 28 G N 3.401 112.131 108.800 -0.116 0.000 2.860 28 G HA2 -0.136 3.831 3.960 0.012 0.000 0.547 28 G HA3 -0.136 3.831 3.960 0.012 0.000 0.547 28 G C -0.052 174.785 174.900 -0.104 0.000 1.103 28 G CA -0.046 45.008 45.100 -0.077 0.000 1.126 28 G HN 0.980 nan 8.290 nan 0.000 0.490 29 S N 1.460 117.097 115.700 -0.106 0.000 2.738 29 S HA 0.613 5.090 4.470 0.012 0.000 0.227 29 S C 1.394 175.912 174.600 -0.137 0.000 1.311 29 S CA 0.840 58.960 58.200 -0.133 0.000 1.249 29 S CB -0.568 62.580 63.200 -0.087 0.000 1.030 29 S HN 1.587 nan 8.310 nan 0.000 0.512 30 G N 1.892 110.602 108.800 -0.150 0.000 2.695 30 G HA2 0.339 4.306 3.960 0.012 0.000 0.213 30 G HA3 0.339 4.306 3.960 0.012 0.000 0.213 30 G C 1.085 175.811 174.900 -0.291 0.000 1.406 30 G CA -0.377 44.636 45.100 -0.145 0.000 1.049 30 G HN 0.377 nan 8.290 nan 0.000 0.573 31 M N -0.612 118.809 119.600 -0.298 0.000 2.086 31 M HA -0.071 4.416 4.480 0.012 0.000 0.261 31 M C 2.732 178.819 176.300 -0.355 0.000 1.067 31 M CA 0.981 55.968 55.300 -0.522 0.000 1.116 31 M CB -1.533 30.567 32.600 -0.833 0.000 1.348 31 M HN 0.198 nan 8.290 nan 0.000 0.407 32 V N 0.168 119.982 119.914 -0.167 0.000 2.295 32 V HA -0.174 3.953 4.120 0.012 0.000 0.246 32 V C 2.642 178.693 176.094 -0.073 0.000 1.049 32 V CA 2.085 64.358 62.300 -0.045 0.000 1.024 32 V CB -1.727 30.099 31.823 0.004 0.000 0.648 32 V HN 0.572 nan 8.190 nan 0.000 0.447 33 G N 0.208 108.938 108.800 -0.117 0.000 2.404 33 G HA2 -0.256 3.711 3.960 0.012 0.000 0.215 33 G HA3 -0.256 3.711 3.960 0.012 0.000 0.215 33 G C 1.882 176.682 174.900 -0.168 0.000 1.174 33 G CA 1.343 46.367 45.100 -0.127 0.000 0.780 33 G HN 0.634 nan 8.290 nan 0.000 0.537 34 S N 1.161 116.682 115.700 -0.297 0.000 2.383 34 S HA 0.202 4.679 4.470 0.012 0.000 0.227 34 S C 2.588 177.100 174.600 -0.147 0.000 1.026 34 S CA 1.361 59.343 58.200 -0.364 0.000 0.981 34 S CB -0.417 62.215 63.200 -0.948 0.000 0.818 34 S HN 0.552 nan 8.310 nan 0.000 0.472 35 A N 1.661 124.418 122.820 -0.106 0.000 1.969 35 A HA 0.005 4.332 4.320 0.012 0.000 0.218 35 A C 2.357 180.031 177.584 0.151 0.000 1.169 35 A CA 1.904 54.001 52.037 0.100 0.000 0.635 35 A CB -1.488 17.591 19.000 0.131 0.000 0.810 35 A HN 0.559 nan 8.150 nan 0.000 0.445 36 T N 0.159 114.746 114.554 0.055 0.000 2.777 36 T HA 0.028 4.386 4.350 0.012 0.000 0.266 36 T C 2.265 176.991 174.700 0.043 0.000 1.040 36 T CA 1.422 63.546 62.100 0.041 0.000 1.141 36 T CB -0.403 68.461 68.868 -0.005 0.000 0.868 36 T HN 0.582 nan 8.240 nan 0.000 0.444 37 A N 0.709 123.543 122.820 0.024 0.000 1.902 37 A HA -0.129 4.199 4.320 0.012 0.000 0.217 37 A C 2.108 179.777 177.584 0.141 0.000 1.181 37 A CA 1.496 53.556 52.037 0.039 0.000 0.623 37 A CB -1.062 17.934 19.000 -0.007 0.000 0.818 37 A HN 0.510 nan 8.150 nan 0.000 0.443 38 Y N 0.623 120.939 120.300 0.025 0.000 2.128 38 Y HA -0.176 4.381 4.550 0.012 0.000 0.284 38 Y C 2.764 178.710 175.900 0.075 0.000 1.154 38 Y CA 1.019 59.162 58.100 0.072 0.000 1.149 38 Y CB -0.858 37.666 38.460 0.108 0.000 0.976 38 Y HN 0.320 nan 8.280 nan 0.000 0.505 39 A N -0.250 122.632 122.820 0.102 0.000 1.898 39 A HA -0.130 4.197 4.320 0.012 0.000 0.216 39 A C 2.404 179.975 177.584 -0.022 0.000 1.181 39 A CA 1.575 53.609 52.037 -0.006 0.000 0.620 39 A CB -1.123 17.904 19.000 0.045 0.000 0.819 39 A HN 0.498 nan 8.150 nan 0.000 0.442 40 L N -0.638 120.589 121.223 0.007 0.000 2.012 40 L HA -0.250 4.097 4.340 0.012 0.000 0.210 40 L C 3.117 179.983 176.870 -0.007 0.000 1.073 40 L CA 1.255 56.089 54.840 -0.009 0.000 0.748 40 L CB -0.582 41.474 42.059 -0.004 0.000 0.891 40 L HN 0.453 nan 8.230 nan 0.000 0.431 41 A N 0.204 123.044 122.820 0.033 0.000 1.845 41 A HA -0.171 4.157 4.320 0.012 0.000 0.215 41 A C 2.207 179.824 177.584 0.055 0.000 1.195 41 A CA 1.554 53.632 52.037 0.070 0.000 0.616 41 A CB -0.878 18.205 19.000 0.139 0.000 0.832 41 A HN 0.349 nan 8.150 nan 0.000 0.443 42 L N -0.657 120.554 121.223 -0.021 0.000 2.127 42 L HA -0.137 4.210 4.340 0.012 0.000 0.211 42 L C 2.065 178.965 176.870 0.050 0.000 1.089 42 L CA 0.851 55.687 54.840 -0.007 0.000 0.757 42 L CB -0.392 41.549 42.059 -0.197 0.000 0.899 42 L HN 0.343 nan 8.230 nan 0.000 0.434 43 L N -0.540 120.645 121.223 -0.062 0.000 2.592 43 L HA 0.194 4.542 4.340 0.012 0.000 0.227 43 L C 1.331 177.966 176.870 -0.392 0.000 1.127 43 L CA 0.269 55.022 54.840 -0.145 0.000 0.884 43 L CB -0.460 41.543 42.059 -0.093 0.000 1.065 43 L HN 0.434 nan 8.230 nan 0.000 0.457 44 G N 0.545 109.105 108.800 -0.401 0.000 2.305 44 G HA2 -0.255 3.712 3.960 0.012 0.000 0.287 44 G HA3 -0.255 3.712 3.960 0.012 0.000 0.287 44 G C 0.767 175.531 174.900 -0.226 0.000 1.036 44 G CA 0.479 45.319 45.100 -0.433 0.000 0.887 44 G HN 0.166 nan 8.290 nan 0.000 0.505 45 V N -0.364 119.472 119.914 -0.131 0.000 2.270 45 V HA 0.261 4.388 4.120 0.012 0.000 0.245 45 V C 2.023 178.093 176.094 -0.041 0.000 1.043 45 V CA 2.503 64.756 62.300 -0.078 0.000 1.014 45 V CB -0.620 31.169 31.823 -0.057 0.000 0.645 45 V HN 1.293 nan 8.190 nan 0.000 0.447 46 A N -0.884 121.925 122.820 -0.019 0.000 2.350 46 A HA 0.679 5.006 4.320 0.012 0.000 0.318 46 A C 0.797 178.408 177.584 0.045 0.000 1.132 46 A CA -0.525 51.519 52.037 0.011 0.000 0.811 46 A CB 1.332 20.338 19.000 0.009 0.000 1.313 46 A HN 0.113 nan 8.150 nan 0.000 0.454 47 R N -0.030 120.515 120.500 0.074 0.000 2.246 47 R HA 0.134 4.481 4.340 0.012 0.000 0.199 47 R C 0.162 176.577 176.300 0.192 0.000 0.984 47 R CA 1.460 57.633 56.100 0.121 0.000 1.015 47 R CB 0.058 30.428 30.300 0.116 0.000 0.930 47 R HN 0.778 nan 8.270 nan 0.000 0.475 48 E N -0.464 119.831 120.200 0.158 0.000 2.290 48 E HA 0.351 4.708 4.350 0.012 0.000 0.274 48 E C -1.684 174.932 176.600 0.027 0.000 0.889 48 E CA -0.775 55.726 56.400 0.167 0.000 0.760 48 E CB 1.909 31.756 29.700 0.244 0.000 1.206 48 E HN -0.091 nan 8.360 nan 0.000 0.419 49 V N 4.355 124.245 119.914 -0.040 0.000 2.443 49 V HA 0.349 4.476 4.120 0.012 0.000 0.293 49 V C -0.514 175.369 176.094 -0.352 0.000 1.021 49 V CA -0.810 61.405 62.300 -0.142 0.000 0.848 49 V CB 1.655 33.434 31.823 -0.073 0.000 0.998 49 V HN 0.528 nan 8.190 nan 0.000 0.424 50 V N 6.480 126.096 119.914 -0.498 0.000 2.370 50 V HA 0.485 4.612 4.120 0.012 0.000 0.283 50 V C -0.081 175.683 176.094 -0.550 0.000 1.023 50 V CA -0.484 61.310 62.300 -0.844 0.000 0.857 50 V CB 1.511 32.704 31.823 -1.049 0.000 0.985 50 V HN 0.639 nan 8.190 nan 0.000 0.443 51 L N 5.345 126.270 121.223 -0.496 0.000 2.307 51 L HA 0.702 5.050 4.340 0.012 0.000 0.282 51 L C -0.542 176.114 176.870 -0.356 0.000 1.051 51 L CA -0.535 54.104 54.840 -0.335 0.000 0.804 51 L CB 1.840 43.767 42.059 -0.220 0.000 1.197 51 L HN 0.386 nan 8.230 nan 0.000 0.431 52 V N 1.712 121.434 119.914 -0.321 0.000 2.709 52 V HA 0.570 4.698 4.120 0.012 0.000 0.308 52 V C -0.868 175.057 176.094 -0.282 0.000 1.062 52 V CA -0.627 61.453 62.300 -0.367 0.000 0.901 52 V CB 2.148 33.650 31.823 -0.536 0.000 1.003 52 V HN 0.740 nan 8.190 nan 0.000 0.425 53 D N 2.058 122.315 120.400 -0.238 0.000 2.654 53 D HA 0.356 5.003 4.640 0.012 0.000 0.231 53 D C 0.599 176.835 176.300 -0.108 0.000 1.239 53 D CA -0.580 53.333 54.000 -0.144 0.000 0.790 53 D CB 2.749 43.496 40.800 -0.089 0.000 1.480 53 D HN 0.349 nan 8.370 nan 0.000 0.442 54 L N 0.489 121.681 121.223 -0.052 0.000 2.079 54 L HA -0.129 4.219 4.340 0.012 0.000 0.210 54 L C 0.890 177.747 176.870 -0.022 0.000 1.081 54 L CA 1.180 56.010 54.840 -0.017 0.000 0.752 54 L CB -0.117 41.948 42.059 0.009 0.000 0.896 54 L HN 0.350 nan 8.230 nan 0.000 0.433 55 D N -0.079 120.304 120.400 -0.027 0.000 2.453 55 D HA 0.067 4.715 4.640 0.012 0.000 0.223 55 D C 1.247 177.526 176.300 -0.034 0.000 1.183 55 D CA 0.003 53.989 54.000 -0.024 0.000 0.933 55 D CB 0.687 41.476 40.800 -0.020 0.000 1.038 55 D HN 0.004 nan 8.370 nan 0.000 0.513 56 R N 2.317 122.796 120.500 -0.034 0.000 2.096 56 R HA -0.106 4.241 4.340 0.012 0.000 0.235 56 R C 1.710 177.990 176.300 -0.033 0.000 1.127 56 R CA 1.049 57.125 56.100 -0.041 0.000 0.968 56 R CB 0.197 30.480 30.300 -0.030 0.000 0.861 56 R HN 0.359 nan 8.270 nan 0.000 0.440 57 K N 0.434 120.816 120.400 -0.029 0.000 2.148 57 K HA -0.133 4.194 4.320 0.012 0.000 0.204 57 K C 2.025 178.594 176.600 -0.051 0.000 1.050 57 K CA 0.822 57.089 56.287 -0.034 0.000 0.942 57 K CB -0.158 32.323 32.500 -0.032 0.000 0.724 57 K HN 0.029 nan 8.250 nan 0.000 0.446 58 L N 1.009 122.204 121.223 -0.048 0.000 2.017 58 L HA -0.117 4.231 4.340 0.012 0.000 0.208 58 L C 2.150 179.014 176.870 -0.011 0.000 1.073 58 L CA 1.843 56.648 54.840 -0.058 0.000 0.745 58 L CB -0.670 41.381 42.059 -0.013 0.000 0.894 58 L HN 0.088 nan 8.230 nan 0.000 0.432 59 A N -1.165 121.656 122.820 0.001 0.000 1.898 59 A HA -0.223 4.104 4.320 0.012 0.000 0.216 59 A C 2.181 179.766 177.584 0.002 0.000 1.181 59 A CA 1.641 53.682 52.037 0.008 0.000 0.620 59 A CB -0.568 18.392 19.000 -0.068 0.000 0.819 59 A HN 0.646 nan 8.150 nan 0.000 0.442 60 Q N -0.524 119.266 119.800 -0.016 0.000 2.050 60 Q HA -0.134 4.213 4.340 0.012 0.000 0.202 60 Q C 2.435 178.426 176.000 -0.015 0.000 0.980 60 Q CA 1.476 57.278 55.803 -0.002 0.000 0.840 60 Q CB -0.428 28.311 28.738 0.001 0.000 0.898 60 Q HN 0.679 nan 8.270 nan 0.000 0.424 61 A N 0.466 123.249 122.820 -0.061 0.000 1.908 61 A HA -0.251 4.077 4.320 0.012 0.000 0.218 61 A C 1.581 179.099 177.584 -0.110 0.000 1.181 61 A CA 1.826 53.795 52.037 -0.114 0.000 0.627 61 A CB -0.817 18.066 19.000 -0.195 0.000 0.818 61 A HN 0.424 nan 8.150 nan 0.000 0.445 62 H N -0.913 118.126 119.070 -0.051 0.000 2.326 62 H HA 0.063 4.627 4.556 0.012 0.000 0.301 62 H C 2.531 177.838 175.328 -0.036 0.000 1.081 62 H CA 1.175 57.188 56.048 -0.058 0.000 1.334 62 H CB -0.026 29.689 29.762 -0.078 0.000 1.385 62 H HN 0.540 nan 8.280 nan 0.000 0.504 63 A N 0.767 123.647 122.820 0.100 0.000 1.883 63 A HA -0.266 4.061 4.320 0.012 0.000 0.217 63 A C 2.140 179.767 177.584 0.073 0.000 1.186 63 A CA 2.066 54.145 52.037 0.070 0.000 0.624 63 A CB -0.468 18.563 19.000 0.052 0.000 0.822 63 A HN 0.554 nan 8.150 nan 0.000 0.444 64 E N -0.903 119.316 120.200 0.032 0.000 2.208 64 E HA -0.188 4.169 4.350 0.012 0.000 0.193 64 E C 1.551 178.114 176.600 -0.061 0.000 0.988 64 E CA 0.852 57.233 56.400 -0.032 0.000 0.828 64 E CB -0.074 29.580 29.700 -0.077 0.000 0.763 64 E HN 0.548 nan 8.360 nan 0.000 0.478 65 D N 0.471 120.874 120.400 0.005 0.000 2.117 65 D HA -0.140 4.508 4.640 0.012 0.000 0.197 65 D C 1.853 178.232 176.300 0.132 0.000 0.987 65 D CA 1.032 55.070 54.000 0.064 0.000 0.829 65 D CB -0.046 40.775 40.800 0.035 0.000 0.961 65 D HN 0.257 nan 8.370 nan 0.000 0.460 66 I N -0.074 120.572 120.570 0.126 0.000 2.286 66 I HA -0.172 4.005 4.170 0.012 0.000 0.245 66 I C 2.333 178.594 176.117 0.239 0.000 1.104 66 I CA 0.236 61.661 61.300 0.209 0.000 1.397 66 I CB -0.133 37.992 38.000 0.208 0.000 1.072 66 I HN 0.061 nan 8.210 nan 0.000 0.417 67 L N 0.535 121.862 121.223 0.173 0.000 2.129 67 L HA -0.284 4.063 4.340 0.012 0.000 0.212 67 L C 2.391 179.391 176.870 0.216 0.000 1.087 67 L CA 2.034 56.976 54.840 0.171 0.000 0.757 67 L CB -0.812 41.321 42.059 0.123 0.000 0.896 67 L HN 0.261 nan 8.230 nan 0.000 0.434 68 H N -1.749 117.423 119.070 0.169 0.000 2.456 68 H HA -0.062 4.501 4.556 0.012 0.000 0.296 68 H C 2.092 177.605 175.328 0.309 0.000 1.079 68 H CA 0.606 56.772 56.048 0.197 0.000 1.322 68 H CB 0.222 30.084 29.762 0.165 0.000 1.388 68 H HN 0.549 nan 8.280 nan 0.000 0.538 69 A N 0.192 123.274 122.820 0.438 0.000 1.970 69 A HA -0.128 4.199 4.320 0.012 0.000 0.216 69 A C 2.480 180.296 177.584 0.386 0.000 1.170 69 A CA 1.307 53.631 52.037 0.479 0.000 0.645 69 A CB -0.677 18.615 19.000 0.487 0.000 0.816 69 A HN 0.542 nan 8.150 nan 0.000 0.447 70 T N -1.677 113.026 114.554 0.250 0.000 2.803 70 T HA -0.066 4.292 4.350 0.012 0.000 0.269 70 T C -0.489 174.222 174.700 0.019 0.000 1.052 70 T CA 1.410 63.602 62.100 0.153 0.000 1.136 70 T CB -1.487 67.470 68.868 0.148 0.000 0.864 70 T HN 0.373 nan 8.240 nan 0.000 0.467 71 P HA 0.133 nan 4.420 nan 0.000 0.233 71 P C 0.351 177.335 177.300 -0.526 0.000 1.167 71 P CA 0.488 63.354 63.100 -0.390 0.000 0.770 71 P CB -0.396 30.939 31.700 -0.608 0.000 0.837 72 F N -1.691 118.280 119.950 0.036 0.000 2.660 72 F HA 0.479 5.013 4.527 0.012 0.000 0.302 72 F C 1.580 177.371 175.800 -0.015 0.000 1.103 72 F CA -0.129 57.879 58.000 0.012 0.000 1.340 72 F CB -0.273 38.746 39.000 0.031 0.000 1.048 72 F HN -0.047 nan 8.300 nan 0.000 0.551 73 A N -1.179 121.674 122.820 0.055 0.000 1.754 73 A HA 0.508 4.835 4.320 0.012 0.000 0.168 73 A C -0.870 176.566 177.584 -0.247 0.000 1.570 73 A CA -0.125 51.896 52.037 -0.027 0.000 2.038 73 A CB 0.440 19.524 19.000 0.140 0.000 2.116 73 A HN 0.217 nan 8.150 nan 0.000 1.083 74 H N -0.364 118.728 119.070 0.036 0.000 2.747 74 H HA 0.559 5.122 4.556 0.012 0.000 0.371 74 H C -2.886 172.466 175.328 0.040 0.000 1.161 74 H CA -1.969 54.097 56.048 0.030 0.000 1.167 74 H CB 1.182 30.963 29.762 0.031 0.000 1.732 74 H HN 0.197 nan 8.280 nan 0.000 0.544 75 P HA 0.114 nan 4.420 nan 0.000 0.273 75 P C -1.006 176.382 177.300 0.147 0.000 1.319 75 P CA -0.009 63.157 63.100 0.110 0.000 0.885 75 P CB 0.234 31.976 31.700 0.071 0.000 1.015 76 V N 4.436 124.452 119.914 0.171 0.000 2.623 76 V HA 0.291 4.418 4.120 0.012 0.000 0.304 76 V C -0.918 175.347 176.094 0.284 0.000 1.054 76 V CA -0.680 61.739 62.300 0.199 0.000 0.882 76 V CB 2.185 34.105 31.823 0.161 0.000 1.002 76 V HN 0.472 nan 8.190 nan 0.000 0.424 77 W N 6.882 128.245 121.300 0.106 0.000 2.433 77 W HA 0.623 5.291 4.660 0.013 0.000 0.331 77 W C -0.751 175.913 176.519 0.241 0.000 1.110 77 W CA -0.965 56.462 57.345 0.137 0.000 1.450 77 W CB 0.820 30.340 29.460 0.100 0.000 1.348 77 W HN 0.354 nan 8.180 nan 0.000 0.415 78 V N 9.341 129.429 119.914 0.289 0.000 2.370 78 V HA 0.506 4.633 4.120 0.012 0.000 0.279 78 V C -0.092 176.102 176.094 0.168 0.000 1.029 78 V CA -0.664 61.709 62.300 0.123 0.000 0.870 78 V CB 0.070 31.971 31.823 0.130 0.000 0.984 78 V HN 0.542 nan 8.190 nan 0.000 0.451 79 W N 3.212 124.334 121.300 -0.297 0.000 3.042 79 W HA 0.922 5.590 4.660 0.013 0.000 0.342 79 W C -0.706 175.701 176.519 -0.187 0.000 1.240 79 W CA -1.293 55.919 57.345 -0.221 0.000 1.166 79 W CB 1.448 30.730 29.460 -0.296 0.000 1.469 79 W HN 0.674 nan 8.180 nan 0.000 0.579 84 S N -1.467 114.109 115.700 -0.207 0.000 2.748 84 S HA 0.558 5.035 4.470 0.012 0.000 0.299 84 S C 0.956 175.400 174.600 -0.260 0.000 1.119 84 S CA -0.355 57.705 58.200 -0.232 0.000 0.997 84 S CB 0.800 63.964 63.200 -0.060 0.000 1.223 84 S HN 0.536 nan 8.310 nan 0.000 0.541 85 Y N 0.757 121.002 120.300 -0.092 0.000 2.165 85 Y HA 0.059 4.616 4.550 0.012 0.000 0.286 85 Y C 2.808 178.662 175.900 -0.076 0.000 1.155 85 Y CA 1.569 59.612 58.100 -0.095 0.000 1.164 85 Y CB -1.125 37.287 38.460 -0.079 0.000 0.978 85 Y HN 0.836 nan 8.280 nan 0.000 0.513 86 G N -0.393 108.471 108.800 0.107 0.000 2.479 86 G HA2 -0.215 3.752 3.960 0.012 0.000 0.220 86 G HA3 -0.215 3.752 3.960 0.012 0.000 0.220 86 G C 1.070 175.996 174.900 0.044 0.000 1.115 86 G CA 1.231 46.372 45.100 0.068 0.000 0.757 86 G HN 0.310 nan 8.290 nan 0.000 0.560 87 D N 0.128 120.526 120.400 -0.003 0.000 2.363 87 D HA 0.046 4.693 4.640 0.012 0.000 0.226 87 D C 2.122 178.351 176.300 -0.119 0.000 1.020 87 D CA 0.114 54.098 54.000 -0.027 0.000 0.892 87 D CB 0.204 40.913 40.800 -0.152 0.000 0.900 87 D HN 0.319 nan 8.370 nan 0.000 0.531 88 L N 0.659 121.823 121.223 -0.099 0.000 2.599 88 L HA 0.032 4.379 4.340 0.012 0.000 0.230 88 L C 0.874 177.725 176.870 -0.031 0.000 1.141 88 L CA -0.077 54.705 54.840 -0.097 0.000 0.877 88 L CB -0.308 41.706 42.059 -0.074 0.000 1.009 88 L HN -0.121 nan 8.230 nan 0.000 0.447 89 E N 1.201 121.406 120.200 0.008 0.000 2.606 89 E HA 0.148 4.505 4.350 0.012 0.000 0.248 89 E C 1.227 177.850 176.600 0.038 0.000 1.005 89 E CA 0.990 57.409 56.400 0.031 0.000 0.946 89 E CB 0.118 29.849 29.700 0.053 0.000 0.928 89 E HN 0.299 nan 8.360 nan 0.000 0.494 90 G N 2.521 111.337 108.800 0.026 0.000 2.175 90 G HA2 -0.279 3.688 3.960 0.012 0.000 0.244 90 G HA3 -0.279 3.688 3.960 0.012 0.000 0.244 90 G C 0.392 175.304 174.900 0.019 0.000 0.982 90 G CA -0.069 45.050 45.100 0.032 0.000 0.641 90 G HN 1.078 nan 8.290 nan 0.000 0.527 91 A N 0.229 123.048 122.820 -0.001 0.000 2.511 91 A HA 0.607 4.934 4.320 0.012 0.000 0.242 91 A C 1.509 179.084 177.584 -0.014 0.000 1.069 91 A CA 0.689 52.714 52.037 -0.020 0.000 0.763 91 A CB 0.295 19.264 19.000 -0.052 0.000 1.001 91 A HN 0.281 nan 8.150 nan 0.000 0.498 92 R N 0.989 121.481 120.500 -0.013 0.000 2.210 92 R HA 0.293 4.640 4.340 0.012 0.000 0.203 92 R C 0.399 176.687 176.300 -0.019 0.000 1.010 92 R CA 1.178 57.272 56.100 -0.010 0.000 1.008 92 R CB -0.611 29.687 30.300 -0.003 0.000 0.923 92 R HN 0.862 nan 8.270 nan 0.000 0.469 93 A N 0.111 122.912 122.820 -0.031 0.000 2.547 93 A HA 0.611 4.939 4.320 0.012 0.000 0.297 93 A C -1.281 176.270 177.584 -0.054 0.000 1.056 93 A CA -0.556 51.457 52.037 -0.039 0.000 0.688 93 A CB 2.031 21.007 19.000 -0.040 0.000 1.282 93 A HN -0.095 nan 8.150 nan 0.000 0.400 94 V N 2.101 121.980 119.914 -0.058 0.000 2.483 94 V HA 0.397 4.524 4.120 0.012 0.000 0.297 94 V C -0.169 175.881 176.094 -0.074 0.000 1.027 94 V CA -0.679 61.575 62.300 -0.076 0.000 0.855 94 V CB 1.542 33.319 31.823 -0.078 0.000 0.995 94 V HN 0.720 nan 8.190 nan 0.000 0.424 95 V N 6.293 126.159 119.914 -0.079 0.000 2.508 95 V HA 0.267 4.394 4.120 0.012 0.000 0.281 95 V C 0.204 176.253 176.094 -0.077 0.000 1.041 95 V CA -0.210 62.050 62.300 -0.066 0.000 1.016 95 V CB 1.193 32.980 31.823 -0.061 0.000 0.984 95 V HN 0.625 nan 8.190 nan 0.000 0.478 96 L N 5.126 126.314 121.223 -0.058 0.000 2.287 96 L HA 0.520 4.867 4.340 0.012 0.000 0.280 96 L C 0.780 177.674 176.870 0.040 0.000 1.055 96 L CA -0.153 54.635 54.840 -0.086 0.000 0.863 96 L CB 0.775 42.702 42.059 -0.220 0.000 1.245 96 L HN 0.764 nan 8.230 nan 0.000 0.432 97 A N 2.364 125.189 122.820 0.009 0.000 2.594 97 A HA 0.636 4.963 4.320 0.012 0.000 0.287 97 A C 0.776 178.389 177.584 0.049 0.000 1.227 97 A CA -0.150 51.910 52.037 0.037 0.000 0.952 97 A CB 0.291 19.282 19.000 -0.015 0.000 1.161 97 A HN 0.619 nan 8.150 nan 0.000 0.524 98 A N -0.204 122.669 122.820 0.087 0.000 2.316 98 A HA 0.777 5.105 4.320 0.012 0.000 0.284 98 A C 0.494 178.176 177.584 0.162 0.000 1.115 98 A CA 0.239 52.329 52.037 0.089 0.000 0.812 98 A CB 0.523 19.556 19.000 0.054 0.000 1.064 98 A HN 1.592 nan 8.150 nan 0.000 0.489 99 G N -0.930 107.928 108.800 0.096 0.000 2.355 99 G HA2 0.599 4.566 3.960 0.012 0.000 0.296 99 G HA3 0.599 4.566 3.960 0.012 0.000 0.296 99 G C -0.782 174.142 174.900 0.040 0.000 1.507 99 G CA 0.088 45.233 45.100 0.075 0.000 0.823 99 G HN 1.969 nan 8.290 nan 0.000 0.569 100 V N -1.192 118.738 119.914 0.028 0.000 3.096 100 V HA 0.945 5.072 4.120 0.012 0.000 0.319 100 V C 0.732 176.831 176.094 0.009 0.000 1.082 100 V CA -0.244 62.067 62.300 0.018 0.000 1.022 100 V CB 1.415 33.248 31.823 0.018 0.000 1.103 100 V HN 2.189 nan 8.190 nan 0.000 0.455 101 A N 1.786 124.610 122.820 0.006 0.000 2.328 101 A HA 0.552 4.879 4.320 0.012 0.000 0.284 101 A C 0.172 177.758 177.584 0.003 0.000 1.160 101 A CA -0.359 51.680 52.037 0.003 0.000 0.818 101 A CB 0.503 19.503 19.000 0.000 0.000 1.087 101 A HN 1.174 nan 8.150 nan 0.000 0.504 102 Q N 2.002 121.803 119.800 0.003 0.000 2.286 102 Q HA 0.141 4.488 4.340 0.012 0.000 0.290 102 Q C 0.213 176.215 176.000 0.004 0.000 1.049 102 Q CA 1.052 56.857 55.803 0.003 0.000 0.923 102 Q CB 0.284 29.024 28.738 0.004 0.000 1.183 102 Q HN 0.706 nan 8.270 nan 0.000 0.383 106 G N 0.903 109.707 108.800 0.007 0.000 2.134 106 G HA2 -0.170 3.797 3.960 0.012 0.000 0.209 106 G HA3 -0.170 3.797 3.960 0.012 0.000 0.209 106 G C -0.111 174.793 174.900 0.007 0.000 0.993 106 G CA 0.054 45.158 45.100 0.007 0.000 0.669 106 G HN 0.803 nan 8.290 nan 0.000 0.519 107 E N 1.253 121.457 120.200 0.007 0.000 2.204 107 E HA 0.579 4.936 4.350 0.012 0.000 0.276 107 E C 1.197 177.801 176.600 0.007 0.000 0.974 107 E CA 0.021 56.425 56.400 0.007 0.000 0.815 107 E CB 0.943 30.647 29.700 0.006 0.000 1.119 107 E HN 0.349 nan 8.360 nan 0.000 0.393 108 T N 1.016 115.575 114.554 0.008 0.000 2.734 108 T HA 0.035 4.392 4.350 0.012 0.000 0.314 108 T C 1.090 175.794 174.700 0.007 0.000 1.057 108 T CA -0.366 61.739 62.100 0.008 0.000 1.047 108 T CB 1.082 69.956 68.868 0.009 0.000 0.991 108 T HN 0.674 nan 8.240 nan 0.000 0.540 109 R N -0.111 120.393 120.500 0.006 0.000 2.193 109 R HA 0.011 4.358 4.340 0.012 0.000 0.213 109 R C 1.631 177.933 176.300 0.003 0.000 1.055 109 R CA 0.455 56.557 56.100 0.004 0.000 0.995 109 R CB -0.243 30.059 30.300 0.004 0.000 0.893 109 R HN 0.589 nan 8.270 nan 0.000 0.459 110 L N 0.416 121.644 121.223 0.008 0.000 2.313 110 L HA -0.005 4.343 4.340 0.012 0.000 0.214 110 L C 1.802 178.679 176.870 0.012 0.000 1.119 110 L CA 1.390 56.237 54.840 0.012 0.000 0.809 110 L CB -0.819 41.250 42.059 0.017 0.000 0.933 110 L HN 0.260 nan 8.230 nan 0.000 0.449 111 Q N -1.060 118.745 119.800 0.009 0.000 2.373 111 Q HA -0.021 4.326 4.340 0.012 0.000 0.210 111 Q C 2.073 178.076 176.000 0.005 0.000 0.913 111 Q CA 0.110 55.919 55.803 0.010 0.000 0.911 111 Q CB 0.202 28.946 28.738 0.010 0.000 1.040 111 Q HN 0.202 nan 8.270 nan 0.000 0.521 112 L N 0.726 121.949 121.223 0.001 0.000 2.042 112 L HA -0.178 4.169 4.340 0.012 0.000 0.210 112 L C 1.919 178.779 176.870 -0.016 0.000 1.076 112 L CA 1.484 56.321 54.840 -0.005 0.000 0.749 112 L CB -0.637 41.419 42.059 -0.006 0.000 0.893 112 L HN 0.264 nan 8.230 nan 0.000 0.432 113 L N -0.051 121.161 121.223 -0.020 0.000 1.989 113 L HA -0.249 4.098 4.340 0.012 0.000 0.211 113 L C 2.256 179.105 176.870 -0.033 0.000 1.071 113 L CA 2.410 57.227 54.840 -0.039 0.000 0.749 113 L CB -1.263 40.780 42.059 -0.026 0.000 0.890 113 L HN 0.576 nan 8.230 nan 0.000 0.431 114 D N -0.886 119.514 120.400 0.000 0.000 2.116 114 D HA -0.264 4.383 4.640 0.012 0.000 0.193 114 D C 2.223 178.534 176.300 0.018 0.000 0.998 114 D CA 1.839 55.854 54.000 0.024 0.000 0.836 114 D CB -0.060 40.760 40.800 0.033 0.000 0.951 114 D HN 0.346 nan 8.370 nan 0.000 0.449 115 R N -0.247 120.259 120.500 0.010 0.000 2.096 115 R HA -0.137 4.210 4.340 0.012 0.000 0.240 115 R C 2.177 178.482 176.300 0.010 0.000 1.139 115 R CA 1.534 57.642 56.100 0.014 0.000 0.952 115 R CB -0.462 29.845 30.300 0.011 0.000 0.854 115 R HN 0.307 nan 8.270 nan 0.000 0.436 116 N N 0.557 119.243 118.700 -0.023 0.000 2.188 116 N HA -0.099 4.648 4.740 0.012 0.000 0.184 116 N C 1.674 177.132 175.510 -0.087 0.000 1.018 116 N CA 1.393 54.413 53.050 -0.049 0.000 0.858 116 N CB -0.321 38.093 38.487 -0.121 0.000 0.989 116 N HN 0.241 nan 8.380 nan 0.000 0.426 117 A N 1.245 123.988 122.820 -0.128 0.000 1.978 117 A HA -0.165 4.162 4.320 0.012 0.000 0.220 117 A C 2.149 179.731 177.584 -0.003 0.000 1.170 117 A CA 1.183 53.123 52.037 -0.162 0.000 0.636 117 A CB -0.303 18.625 19.000 -0.121 0.000 0.810 117 A HN 0.189 nan 8.150 nan 0.000 0.448 118 Q N -0.408 119.421 119.800 0.049 0.000 2.079 118 Q HA -0.086 4.261 4.340 0.012 0.000 0.200 118 Q C 2.362 178.412 176.000 0.083 0.000 0.974 118 Q CA 1.518 57.366 55.803 0.075 0.000 0.840 118 Q CB -0.773 27.999 28.738 0.058 0.000 0.898 118 Q HN 0.486 nan 8.270 nan 0.000 0.430 119 V N 0.633 120.608 119.914 0.101 0.000 2.332 119 V HA -0.242 3.885 4.120 0.012 0.000 0.248 119 V C 2.083 178.280 176.094 0.171 0.000 1.055 119 V CA 1.648 64.027 62.300 0.132 0.000 1.038 119 V CB -0.652 31.271 31.823 0.166 0.000 0.651 119 V HN 0.162 nan 8.190 nan 0.000 0.450 120 F N 0.616 120.529 119.950 -0.062 0.000 2.186 120 F HA -0.013 4.524 4.527 0.018 0.000 0.299 120 F C 2.351 178.097 175.800 -0.089 0.000 1.090 120 F CA 0.920 58.867 58.000 -0.088 0.000 1.307 120 F CB -0.875 38.038 39.000 -0.145 0.000 1.019 120 F HN 0.095 nan 8.300 nan 0.000 0.489 121 A N -0.889 121.990 122.820 0.098 0.000 2.067 121 A HA -0.153 4.174 4.320 0.012 0.000 0.219 121 A C 2.178 179.755 177.584 -0.011 0.000 1.158 121 A CA 1.142 53.210 52.037 0.051 0.000 0.661 121 A CB -0.381 18.684 19.000 0.107 0.000 0.801 121 A HN 0.287 nan 8.150 nan 0.000 0.452 122 Q N -0.537 119.251 119.800 -0.020 0.000 2.062 122 Q HA -0.033 4.314 4.340 0.012 0.000 0.196 122 Q C 2.343 178.236 176.000 -0.178 0.000 0.967 122 Q CA 1.501 57.255 55.803 -0.081 0.000 0.832 122 Q CB -0.519 28.192 28.738 -0.045 0.000 0.899 122 Q HN 0.477 nan 8.270 nan 0.000 0.442 123 V N 0.441 120.256 119.914 -0.164 0.000 2.323 123 V HA -0.173 3.954 4.120 0.012 0.000 0.244 123 V C 2.507 178.449 176.094 -0.253 0.000 1.041 123 V CA 1.165 63.332 62.300 -0.221 0.000 1.025 123 V CB -0.572 31.121 31.823 -0.216 0.000 0.656 123 V HN 0.059 nan 8.190 nan 0.000 0.451 124 V N 0.450 120.221 119.914 -0.237 0.000 2.255 124 V HA -0.173 3.954 4.120 0.012 0.000 0.247 124 V C 0.189 176.190 176.094 -0.154 0.000 1.051 124 V CA 2.569 64.752 62.300 -0.194 0.000 1.018 124 V CB -2.123 29.610 31.823 -0.151 0.000 0.641 124 V HN 0.499 nan 8.190 nan 0.000 0.445 125 P HA -0.168 nan 4.420 nan 0.000 0.216 125 P C 1.687 178.887 177.300 -0.167 0.000 1.153 125 P CA 1.590 64.611 63.100 -0.132 0.000 0.858 125 P CB -0.130 31.497 31.700 -0.122 0.000 0.789 126 R N -0.912 119.426 120.500 -0.269 0.000 2.115 126 R HA -0.025 4.322 4.340 0.012 0.000 0.226 126 R C 2.133 178.322 176.300 -0.185 0.000 1.100 126 R CA 0.869 56.752 56.100 -0.363 0.000 0.980 126 R CB -1.010 28.755 30.300 -0.891 0.000 0.875 126 R HN 0.112 nan 8.270 nan 0.000 0.445 127 V N 1.424 121.268 119.914 -0.117 0.000 2.270 127 V HA -0.211 3.916 4.120 0.012 0.000 0.245 127 V C 2.180 178.252 176.094 -0.037 0.000 1.043 127 V CA 1.667 63.958 62.300 -0.015 0.000 1.014 127 V CB -0.338 31.459 31.823 -0.043 0.000 0.645 127 V HN 0.272 nan 8.190 nan 0.000 0.447 128 L N -0.052 121.133 121.223 -0.062 0.000 2.291 128 L HA -0.104 4.244 4.340 0.012 0.000 0.214 128 L C 2.518 179.364 176.870 -0.040 0.000 1.120 128 L CA 1.343 56.153 54.840 -0.049 0.000 0.799 128 L CB -0.463 41.562 42.059 -0.056 0.000 0.925 128 L HN 0.471 nan 8.230 nan 0.000 0.446 129 E N 0.811 120.981 120.200 -0.049 0.000 2.152 129 E HA -0.196 4.161 4.350 0.012 0.000 0.192 129 E C 2.114 178.703 176.600 -0.018 0.000 0.983 129 E CA 1.112 57.489 56.400 -0.039 0.000 0.818 129 E CB 0.128 29.795 29.700 -0.055 0.000 0.758 129 E HN 0.445 nan 8.360 nan 0.000 0.467 130 A N 0.635 123.450 122.820 -0.009 0.000 1.984 130 A HA 0.443 4.770 4.320 0.012 0.000 0.214 130 A C 1.039 178.625 177.584 0.005 0.000 1.173 130 A CA 0.718 52.761 52.037 0.009 0.000 0.673 130 A CB 0.161 19.180 19.000 0.030 0.000 0.830 130 A HN 0.303 nan 8.150 nan 0.000 0.453 131 A N -1.297 121.520 122.820 -0.005 0.000 2.475 131 A HA 0.595 4.922 4.320 0.012 0.000 0.301 131 A C 0.199 177.775 177.584 -0.012 0.000 1.059 131 A CA -0.203 51.830 52.037 -0.007 0.000 0.710 131 A CB 0.577 19.568 19.000 -0.015 0.000 1.288 131 A HN 0.192 nan 8.150 nan 0.000 0.408 132 E N -0.436 119.762 120.200 -0.004 0.000 2.671 132 E HA -0.281 4.076 4.350 0.012 0.000 0.267 132 E C 0.776 177.374 176.600 -0.003 0.000 1.448 132 E CA 1.363 57.763 56.400 -0.000 0.000 0.719 132 E CB -1.249 28.454 29.700 0.004 0.000 1.241 132 E HN 1.005 nan 8.360 nan 0.000 0.410 133 A N 0.091 122.906 122.820 -0.009 0.000 2.407 133 A HA 0.388 4.715 4.320 0.012 0.000 0.248 133 A C 0.291 177.869 177.584 -0.011 0.000 1.082 133 A CA -0.463 51.565 52.037 -0.014 0.000 0.785 133 A CB 0.827 19.812 19.000 -0.025 0.000 1.020 133 A HN 0.032 nan 8.150 nan 0.000 0.489 134 V N 2.905 122.812 119.914 -0.012 0.000 2.546 134 V HA 0.205 4.332 4.120 0.012 0.000 0.284 134 V C 0.255 176.340 176.094 -0.016 0.000 1.050 134 V CA -0.157 62.138 62.300 -0.007 0.000 0.981 134 V CB 1.014 32.833 31.823 -0.008 0.000 0.990 134 V HN 0.664 nan 8.190 nan 0.000 0.474 135 L N 5.795 127.014 121.223 -0.007 0.000 2.275 135 L HA 0.506 4.853 4.340 0.012 0.000 0.288 135 L C -0.467 176.399 176.870 -0.006 0.000 1.046 135 L CA -0.312 54.519 54.840 -0.016 0.000 0.805 135 L CB 1.203 43.255 42.059 -0.012 0.000 1.193 135 L HN 0.437 nan 8.230 nan 0.000 0.426 136 L N 4.550 125.762 121.223 -0.019 0.000 2.318 136 L HA 0.420 4.767 4.340 0.012 0.000 0.277 136 L C -0.462 176.414 176.870 0.010 0.000 1.008 136 L CA -0.623 54.208 54.840 -0.014 0.000 0.846 136 L CB 1.976 44.012 42.059 -0.038 0.000 1.220 136 L HN 0.317 nan 8.230 nan 0.000 0.423 137 V N 3.128 123.069 119.914 0.045 0.000 2.498 137 V HA 0.375 4.503 4.120 0.012 0.000 0.279 137 V C 0.773 176.906 176.094 0.066 0.000 1.048 137 V CA 0.195 62.559 62.300 0.107 0.000 0.967 137 V CB 1.255 33.175 31.823 0.161 0.000 0.988 137 V HN 0.940 nan 8.190 nan 0.000 0.473 138 A N 3.068 125.942 122.820 0.089 0.000 2.009 138 A HA 0.240 4.567 4.320 0.012 0.000 0.197 138 A C 1.160 178.783 177.584 0.065 0.000 1.471 138 A CA 0.166 52.234 52.037 0.051 0.000 0.973 138 A CB -0.060 18.962 19.000 0.036 0.000 1.020 138 A HN 0.649 nan 8.150 nan 0.000 0.476 139 T N 3.011 117.626 114.554 0.102 0.000 2.908 139 T HA 0.096 4.453 4.350 0.012 0.000 0.301 139 T C -0.035 174.665 174.700 0.001 0.000 1.019 139 T CA 0.011 62.148 62.100 0.061 0.000 1.152 139 T CB -0.043 68.881 68.868 0.092 0.000 0.966 139 T HN 0.340 nan 8.240 nan 0.000 0.540 140 N N 3.973 122.679 118.700 0.011 0.000 2.525 140 N HA 0.244 4.991 4.740 0.012 0.000 0.271 140 N C -2.476 173.010 175.510 -0.040 0.000 1.194 140 N CA -1.480 51.577 53.050 0.012 0.000 0.964 140 N CB 0.572 39.079 38.487 0.033 0.000 1.126 140 N HN 0.340 nan 8.380 nan 0.000 0.452 141 P HA 0.062 nan 4.420 nan 0.000 0.276 141 P C 1.134 178.435 177.300 0.001 0.000 1.243 141 P CA -0.308 62.793 63.100 0.001 0.000 0.768 141 P CB 0.917 32.611 31.700 -0.011 0.000 0.856 142 V N 3.224 123.178 119.914 0.066 0.000 2.332 142 V HA -0.260 3.867 4.120 0.012 0.000 0.248 142 V C 1.476 177.580 176.094 0.016 0.000 1.055 142 V CA 2.219 64.543 62.300 0.039 0.000 1.038 142 V CB -0.541 31.308 31.823 0.044 0.000 0.651 142 V HN 0.527 nan 8.190 nan 0.000 0.450 143 D N -0.521 119.900 120.400 0.034 0.000 2.097 143 D HA -0.127 4.520 4.640 0.012 0.000 0.197 143 D C 2.203 178.514 176.300 0.019 0.000 0.984 143 D CA 1.676 55.693 54.000 0.029 0.000 0.826 143 D CB -0.347 40.474 40.800 0.036 0.000 0.973 143 D HN 0.430 nan 8.370 nan 0.000 0.460 144 V N 1.777 121.691 119.914 -0.001 0.000 2.287 144 V HA -0.248 3.879 4.120 0.012 0.000 0.248 144 V C 2.503 178.540 176.094 -0.094 0.000 1.053 144 V CA 1.304 63.591 62.300 -0.022 0.000 1.027 144 V CB -0.354 31.452 31.823 -0.029 0.000 0.646 144 V HN 0.182 nan 8.190 nan 0.000 0.447 145 M N -0.438 119.064 119.600 -0.164 0.000 2.279 145 M HA -0.115 4.372 4.480 0.012 0.000 0.264 145 M C 2.168 178.390 176.300 -0.130 0.000 1.062 145 M CA 1.663 56.761 55.300 -0.336 0.000 1.099 145 M CB -1.769 30.554 32.600 -0.462 0.000 1.394 145 M HN 0.396 nan 8.290 nan 0.000 0.426 146 T N -0.125 114.425 114.554 -0.007 0.000 2.857 146 T HA -0.159 4.198 4.350 0.012 0.000 0.266 146 T C 1.804 176.582 174.700 0.130 0.000 1.048 146 T CA 1.399 63.549 62.100 0.084 0.000 1.139 146 T CB -0.084 68.825 68.868 0.070 0.000 0.874 146 T HN 0.341 nan 8.240 nan 0.000 0.455 147 Q N 0.963 120.832 119.800 0.115 0.000 2.050 147 Q HA -0.072 4.275 4.340 0.012 0.000 0.202 147 Q C 2.238 178.320 176.000 0.137 0.000 0.980 147 Q CA 1.449 57.372 55.803 0.200 0.000 0.840 147 Q CB -0.704 28.155 28.738 0.202 0.000 0.898 147 Q HN 0.297 nan 8.270 nan 0.000 0.424 148 V N 0.925 120.804 119.914 -0.060 0.000 2.252 148 V HA -0.355 3.773 4.120 0.012 0.000 0.249 148 V C 2.324 178.350 176.094 -0.114 0.000 1.056 148 V CA 2.085 64.172 62.300 -0.355 0.000 1.022 148 V CB -1.324 30.118 31.823 -0.635 0.000 0.641 148 V HN 0.588 nan 8.190 nan 0.000 0.445 149 A N -1.148 121.729 122.820 0.095 0.000 1.902 149 A HA -0.285 4.042 4.320 0.012 0.000 0.217 149 A C 2.153 179.795 177.584 0.096 0.000 1.181 149 A CA 2.231 54.371 52.037 0.173 0.000 0.623 149 A CB -0.791 18.380 19.000 0.285 0.000 0.818 149 A HN 0.704 nan 8.150 nan 0.000 0.443 150 Y N 0.692 121.002 120.300 0.017 0.000 2.145 150 Y HA -0.079 4.476 4.550 0.009 0.000 0.286 150 Y C 2.618 178.478 175.900 -0.067 0.000 1.145 150 Y CA 1.304 59.385 58.100 -0.032 0.000 1.148 150 Y CB -0.754 37.679 38.460 -0.044 0.000 0.981 150 Y HN 0.298 nan 8.280 nan 0.000 0.507 151 A N 0.740 123.416 122.820 -0.240 0.000 1.892 151 A HA -0.197 4.130 4.320 0.012 0.000 0.218 151 A C 2.321 179.799 177.584 -0.177 0.000 1.188 151 A CA 2.133 54.018 52.037 -0.253 0.000 0.631 151 A CB -1.271 17.815 19.000 0.143 0.000 0.822 151 A HN 0.581 nan 8.150 nan 0.000 0.447 152 L N 0.391 121.579 121.223 -0.058 0.000 2.217 152 L HA -0.132 4.215 4.340 0.012 0.000 0.211 152 L C 2.930 179.747 176.870 -0.088 0.000 1.107 152 L CA 1.308 56.132 54.840 -0.027 0.000 0.783 152 L CB -0.406 41.657 42.059 0.006 0.000 0.919 152 L HN 0.645 nan 8.230 nan 0.000 0.442 153 S N -0.495 115.127 115.700 -0.131 0.000 2.377 153 S HA -0.018 4.459 4.470 0.012 0.000 0.223 153 S C 1.795 176.313 174.600 -0.137 0.000 1.030 153 S CA 0.695 58.826 58.200 -0.115 0.000 0.970 153 S CB -0.276 62.876 63.200 -0.080 0.000 0.830 153 S HN 0.477 nan 8.310 nan 0.000 0.473 154 G N 1.106 109.770 108.800 -0.227 0.000 2.168 154 G HA2 -0.241 3.727 3.960 0.012 0.000 0.263 154 G HA3 -0.241 3.727 3.960 0.012 0.000 0.263 154 G C 0.005 174.824 174.900 -0.135 0.000 0.977 154 G CA 0.602 45.580 45.100 -0.202 0.000 0.659 154 G HN 0.571 nan 8.290 nan 0.000 0.533 155 L N 0.545 121.704 121.223 -0.106 0.000 2.456 155 L HA 0.460 4.807 4.340 0.012 0.000 0.257 155 L C -1.353 175.552 176.870 0.059 0.000 1.162 155 L CA -2.243 52.588 54.840 -0.015 0.000 0.808 155 L CB 0.204 42.272 42.059 0.014 0.000 1.136 155 L HN -0.131 nan 8.230 nan 0.000 0.466 156 P HA -0.022 nan 4.420 nan 0.000 0.267 156 P C -2.111 175.325 177.300 0.227 0.000 1.195 156 P CA -0.700 62.484 63.100 0.141 0.000 0.773 156 P CB -0.088 31.666 31.700 0.089 0.000 0.837 157 P HA -0.111 nan 4.420 nan 0.000 0.218 157 P C 1.408 178.753 177.300 0.076 0.000 1.149 157 P CA 1.689 64.854 63.100 0.108 0.000 0.817 157 P CB -0.281 31.457 31.700 0.062 0.000 0.785 158 G N -0.591 108.257 108.800 0.079 0.000 2.598 158 G HA2 -0.169 3.798 3.960 0.012 0.000 0.215 158 G HA3 -0.169 3.798 3.960 0.012 0.000 0.215 158 G C 1.615 176.547 174.900 0.054 0.000 1.131 158 G CA 0.111 45.243 45.100 0.054 0.000 0.785 158 G HN 0.168 nan 8.290 nan 0.000 0.539 159 R N -0.356 120.189 120.500 0.076 0.000 2.246 159 R HA 0.115 4.462 4.340 0.012 0.000 0.199 159 R C -0.030 176.308 176.300 0.063 0.000 0.984 159 R CA 0.201 56.338 56.100 0.060 0.000 1.015 159 R CB 0.349 30.684 30.300 0.059 0.000 0.930 159 R HN 0.245 nan 8.270 nan 0.000 0.475 160 V N 2.076 122.047 119.914 0.096 0.000 2.293 160 V HA 0.275 4.402 4.120 0.012 0.000 0.275 160 V C -0.125 176.011 176.094 0.070 0.000 1.021 160 V CA -0.625 61.734 62.300 0.098 0.000 0.815 160 V CB 1.782 33.710 31.823 0.175 0.000 1.025 160 V HN -0.252 nan 8.190 nan 0.000 0.448 161 V N 3.665 123.602 119.914 0.039 0.000 2.513 161 V HA 0.814 4.941 4.120 0.012 0.000 0.299 161 V C 0.721 176.822 176.094 0.011 0.000 1.035 161 V CA -0.296 62.013 62.300 0.014 0.000 0.889 161 V CB 2.031 33.848 31.823 -0.010 0.000 0.988 161 V HN 0.860 nan 8.190 nan 0.000 0.440 162 G N 1.635 110.437 108.800 0.002 0.000 2.400 162 G HA2 0.463 4.430 3.960 0.012 0.000 0.333 162 G HA3 0.463 4.430 3.960 0.012 0.000 0.333 162 G C 0.894 175.766 174.900 -0.047 0.000 1.143 162 G CA 0.245 45.341 45.100 -0.006 0.000 0.914 162 G HN 0.840 nan 8.290 nan 0.000 0.480 163 S N 1.250 116.909 115.700 -0.067 0.000 2.383 163 S HA 0.060 4.537 4.470 0.012 0.000 0.229 163 S C 2.117 176.622 174.600 -0.158 0.000 1.030 163 S CA 1.201 59.335 58.200 -0.109 0.000 1.002 163 S CB -0.894 62.239 63.200 -0.113 0.000 0.829 163 S HN 2.254 nan 8.310 nan 0.000 0.467 164 G N 1.688 110.372 108.800 -0.192 0.000 2.651 164 G HA2 -0.407 3.560 3.960 0.012 0.000 0.315 164 G HA3 -0.407 3.560 3.960 0.012 0.000 0.315 164 G C 0.734 175.397 174.900 -0.394 0.000 1.258 164 G CA 1.746 46.715 45.100 -0.219 0.000 1.002 164 G HN 1.379 nan 8.290 nan 0.000 0.551 165 T N -0.047 114.409 114.554 -0.163 0.000 3.206 165 T HA 0.483 4.840 4.350 0.012 0.000 0.253 165 T C 2.295 176.979 174.700 -0.028 0.000 1.042 165 T CA 0.983 63.041 62.100 -0.069 0.000 0.931 165 T CB -0.430 68.456 68.868 0.031 0.000 1.029 165 T HN 1.192 nan 8.240 nan 0.000 0.564 166 I N -1.189 119.350 120.570 -0.051 0.000 2.151 166 I HA -0.124 4.054 4.170 0.012 0.000 0.243 166 I C 1.919 178.059 176.117 0.038 0.000 1.080 166 I CA 1.239 62.554 61.300 0.024 0.000 1.339 166 I CB -0.779 37.236 38.000 0.026 0.000 1.039 166 I HN 0.111 nan 8.210 nan 0.000 0.409 167 L N 1.483 122.714 121.223 0.014 0.000 2.083 167 L HA -0.185 4.162 4.340 0.012 0.000 0.209 167 L C 2.219 179.129 176.870 0.067 0.000 1.083 167 L CA 1.822 56.689 54.840 0.046 0.000 0.752 167 L CB -1.219 40.874 42.059 0.056 0.000 0.899 167 L HN 0.342 nan 8.230 nan 0.000 0.433 168 D N -1.567 118.880 120.400 0.077 0.000 2.123 168 D HA -0.107 4.540 4.640 0.012 0.000 0.200 168 D C 2.083 178.435 176.300 0.086 0.000 0.976 168 D CA 1.428 55.473 54.000 0.075 0.000 0.831 168 D CB -0.219 40.627 40.800 0.077 0.000 0.974 168 D HN 0.254 nan 8.370 nan 0.000 0.469 169 T N 1.007 115.616 114.554 0.092 0.000 2.720 169 T HA -0.152 4.205 4.350 0.012 0.000 0.268 169 T C 2.008 176.759 174.700 0.085 0.000 1.037 169 T CA 1.634 63.807 62.100 0.122 0.000 1.144 169 T CB -0.212 68.731 68.868 0.125 0.000 0.864 169 T HN 0.207 nan 8.240 nan 0.000 0.444 170 A N 1.225 124.083 122.820 0.064 0.000 1.929 170 A HA -0.002 4.325 4.320 0.012 0.000 0.216 170 A C 2.258 179.868 177.584 0.043 0.000 1.176 170 A CA 1.578 53.637 52.037 0.036 0.000 0.628 170 A CB -0.461 18.563 19.000 0.041 0.000 0.816 170 A HN 0.279 nan 8.150 nan 0.000 0.444 171 R N -0.947 119.595 120.500 0.070 0.000 2.083 171 R HA -0.131 4.216 4.340 0.012 0.000 0.237 171 R C 1.782 178.157 176.300 0.125 0.000 1.137 171 R CA 1.705 57.853 56.100 0.080 0.000 0.951 171 R CB -0.971 29.374 30.300 0.076 0.000 0.851 171 R HN 0.442 nan 8.270 nan 0.000 0.434 172 F N 1.491 121.395 119.950 -0.077 0.000 2.043 172 F HA -0.246 4.289 4.527 0.015 0.000 0.297 172 F C 1.964 177.670 175.800 -0.155 0.000 1.118 172 F CA 1.993 59.904 58.000 -0.147 0.000 1.202 172 F CB -0.707 38.166 39.000 -0.211 0.000 0.965 172 F HN 0.017 nan 8.300 nan 0.000 0.482 173 R N 0.032 120.436 120.500 -0.160 0.000 2.103 173 R HA -0.170 4.177 4.340 0.012 0.000 0.242 173 R C 2.354 178.574 176.300 -0.133 0.000 1.142 173 R CA 1.459 57.404 56.100 -0.258 0.000 0.960 173 R CB -0.976 29.198 30.300 -0.210 0.000 0.858 173 R HN 0.388 nan 8.270 nan 0.000 0.439 174 A N 1.318 124.112 122.820 -0.044 0.000 1.902 174 A HA -0.107 4.220 4.320 0.012 0.000 0.217 174 A C 2.218 179.813 177.584 0.019 0.000 1.181 174 A CA 1.089 53.121 52.037 -0.008 0.000 0.623 174 A CB -0.471 18.539 19.000 0.017 0.000 0.818 174 A HN 0.166 nan 8.150 nan 0.000 0.443 175 L N -0.738 120.514 121.223 0.048 0.000 2.056 175 L HA -0.147 4.200 4.340 0.012 0.000 0.207 175 L C 2.575 179.505 176.870 0.101 0.000 1.078 175 L CA 0.925 55.822 54.840 0.095 0.000 0.749 175 L CB -0.532 41.611 42.059 0.141 0.000 0.901 175 L HN 0.373 nan 8.230 nan 0.000 0.433 176 L N -0.347 120.881 121.223 0.008 0.000 2.046 176 L HA -0.200 4.147 4.340 0.012 0.000 0.208 176 L C 2.881 179.784 176.870 0.055 0.000 1.077 176 L CA 1.219 56.056 54.840 -0.005 0.000 0.747 176 L CB -0.696 41.214 42.059 -0.249 0.000 0.896 176 L HN 0.241 nan 8.230 nan 0.000 0.432 177 A N -0.377 122.434 122.820 -0.015 0.000 1.933 177 A HA -0.259 4.068 4.320 0.012 0.000 0.218 177 A C 2.233 179.851 177.584 0.057 0.000 1.175 177 A CA 1.849 53.884 52.037 -0.004 0.000 0.628 177 A CB -0.482 18.495 19.000 -0.038 0.000 0.814 177 A HN 0.482 nan 8.150 nan 0.000 0.444 178 E N -1.379 118.868 120.200 0.077 0.000 2.017 178 E HA -0.260 4.097 4.350 0.012 0.000 0.193 178 E C 1.891 178.564 176.600 0.123 0.000 0.997 178 E CA 1.574 58.028 56.400 0.090 0.000 0.804 178 E CB -0.408 29.351 29.700 0.099 0.000 0.757 178 E HN 0.663 nan 8.360 nan 0.000 0.448 179 Y N 0.918 121.252 120.300 0.057 0.000 2.151 179 Y HA -0.194 4.363 4.550 0.013 0.000 0.284 179 Y C 1.771 177.723 175.900 0.086 0.000 1.166 179 Y CA 1.749 59.894 58.100 0.075 0.000 1.163 179 Y CB -0.007 38.512 38.460 0.099 0.000 0.974 179 Y HN 0.079 nan 8.280 nan 0.000 0.511 180 L N 0.183 121.526 121.223 0.199 0.000 2.591 180 L HA 0.092 4.439 4.340 0.012 0.000 0.228 180 L C 0.463 177.408 176.870 0.124 0.000 1.133 180 L CA 0.220 55.175 54.840 0.192 0.000 0.880 180 L CB -0.277 41.984 42.059 0.338 0.000 1.033 180 L HN 0.078 nan 8.230 nan 0.000 0.450 181 R N -0.160 120.372 120.500 0.053 0.000 3.251 181 R HA -0.161 4.186 4.340 0.012 0.000 0.249 181 R C -0.577 175.771 176.300 0.079 0.000 0.949 181 R CA 0.308 56.433 56.100 0.042 0.000 0.645 181 R CB -1.542 28.762 30.300 0.007 0.000 1.065 181 R HN 0.205 nan 8.270 nan 0.000 0.452 182 V N -0.632 119.328 119.914 0.077 0.000 3.160 182 V HA 0.811 4.938 4.120 0.012 0.000 0.310 182 V C -0.571 175.530 176.094 0.011 0.000 1.181 182 V CA -0.270 62.069 62.300 0.065 0.000 1.047 182 V CB 2.238 34.108 31.823 0.077 0.000 1.068 182 V HN 0.369 nan 8.190 nan 0.000 0.441 183 A N 4.388 127.206 122.820 -0.003 0.000 2.488 183 A HA 0.511 4.838 4.320 0.012 0.000 0.249 183 A C -1.797 175.757 177.584 -0.051 0.000 1.083 183 A CA -0.747 51.278 52.037 -0.020 0.000 0.768 183 A CB 0.060 19.050 19.000 -0.016 0.000 1.017 183 A HN 0.756 nan 8.150 nan 0.000 0.496 184 P HA -0.172 nan 4.420 nan 0.000 0.219 184 P C 0.965 178.212 177.300 -0.088 0.000 1.146 184 P CA 1.286 64.343 63.100 -0.072 0.000 0.808 184 P CB 0.167 31.838 31.700 -0.047 0.000 0.779 185 Q N -1.251 118.509 119.800 -0.066 0.000 2.291 185 Q HA -0.028 4.319 4.340 0.012 0.000 0.205 185 Q C 1.812 177.761 176.000 -0.085 0.000 0.970 185 Q CA 1.297 57.061 55.803 -0.065 0.000 0.876 185 Q CB -0.725 27.988 28.738 -0.042 0.000 0.935 185 Q HN 0.185 nan 8.270 nan 0.000 0.455 186 S N -0.682 114.956 115.700 -0.103 0.000 2.575 186 S HA 0.124 4.601 4.470 0.012 0.000 0.215 186 S C 0.193 174.676 174.600 -0.194 0.000 0.966 186 S CA -0.213 57.909 58.200 -0.131 0.000 0.911 186 S CB 0.585 63.711 63.200 -0.123 0.000 0.780 186 S HN 0.016 nan 8.310 nan 0.000 0.514 187 V N 3.979 123.772 119.914 -0.202 0.000 2.348 187 V HA 0.210 4.337 4.120 0.012 0.000 0.270 187 V C -0.001 175.946 176.094 -0.245 0.000 1.037 187 V CA -0.606 61.538 62.300 -0.259 0.000 0.872 187 V CB 0.485 32.141 31.823 -0.278 0.000 1.002 187 V HN 0.433 nan 8.190 nan 0.000 0.464 188 H N 5.560 124.422 119.070 -0.347 0.000 2.661 188 H HA 0.754 5.317 4.556 0.012 0.000 0.290 188 H C -0.585 174.426 175.328 -0.529 0.000 1.082 188 H CA -0.073 55.725 56.048 -0.417 0.000 1.234 188 H CB 1.280 30.827 29.762 -0.359 0.000 1.387 188 H HN 0.720 nan 8.280 nan 0.000 0.476 189 A N 5.118 127.323 122.820 -1.026 0.000 2.539 189 A HA 0.587 4.915 4.320 0.012 0.000 0.296 189 A C -2.071 175.051 177.584 -0.770 0.000 1.073 189 A CA -0.659 50.803 52.037 -0.958 0.000 0.700 189 A CB 1.505 19.851 19.000 -1.091 0.000 1.296 189 A HN 0.562 nan 8.150 nan 0.000 0.405 190 Y N -0.253 119.921 120.300 -0.209 0.000 2.485 190 Y HA 0.589 5.147 4.550 0.013 0.000 0.345 190 Y C -0.136 175.801 175.900 0.063 0.000 0.998 190 Y CA -1.204 56.850 58.100 -0.076 0.000 1.059 190 Y CB 2.357 40.748 38.460 -0.114 0.000 1.234 190 Y HN 0.404 nan 8.280 nan 0.000 0.461 191 V N 5.084 125.120 119.914 0.204 0.000 2.378 191 V HA 0.476 4.604 4.120 0.012 0.000 0.288 191 V C -0.320 175.787 176.094 0.022 0.000 1.016 191 V CA -0.724 61.597 62.300 0.034 0.000 0.840 191 V CB 1.043 32.850 31.823 -0.026 0.000 0.994 191 V HN 0.570 nan 8.190 nan 0.000 0.431 192 L N 3.707 124.926 121.223 -0.007 0.000 2.286 192 L HA 0.984 5.331 4.340 0.012 0.000 0.265 192 L C 1.046 177.903 176.870 -0.021 0.000 1.012 192 L CA -0.013 54.808 54.840 -0.033 0.000 0.818 192 L CB 1.798 43.830 42.059 -0.045 0.000 1.337 192 L HN 0.841 nan 8.230 nan 0.000 0.438 193 G N 0.850 109.634 108.800 -0.027 0.000 2.545 193 G HA2 -0.214 3.753 3.960 0.012 0.000 0.240 193 G HA3 -0.214 3.753 3.960 0.012 0.000 0.240 193 G C -0.421 174.483 174.900 0.007 0.000 1.172 193 G CA -0.164 44.929 45.100 -0.013 0.000 0.949 193 G HN 0.713 nan 8.290 nan 0.000 0.574 194 E N 1.189 121.399 120.200 0.016 0.000 2.229 194 E HA 0.246 4.603 4.350 0.012 0.000 0.283 194 E C 0.002 176.643 176.600 0.069 0.000 1.030 194 E CA -0.482 55.940 56.400 0.036 0.000 0.836 194 E CB 0.156 29.866 29.700 0.016 0.000 1.068 194 E HN 0.588 nan 8.360 nan 0.000 0.401 195 H N 4.302 123.362 119.070 -0.016 0.000 3.289 195 H HA 0.235 4.798 4.556 0.012 0.000 0.248 195 H C -0.036 175.286 175.328 -0.009 0.000 1.175 195 H CA 0.805 56.845 56.048 -0.013 0.000 1.496 195 H CB -0.164 29.594 29.762 -0.007 0.000 1.571 195 H HN 0.769 nan 8.280 nan 0.000 0.495 196 G N 3.902 112.605 108.800 -0.162 0.000 2.368 196 G HA2 -0.179 3.788 3.960 0.012 0.000 0.269 196 G HA3 -0.179 3.788 3.960 0.012 0.000 0.269 196 G C -0.053 174.790 174.900 -0.095 0.000 1.291 196 G CA -0.255 44.740 45.100 -0.175 0.000 0.903 196 G HN 0.490 nan 8.290 nan 0.000 0.483 197 D N 0.029 120.383 120.400 -0.078 0.000 2.363 197 D HA -0.004 4.643 4.640 0.012 0.000 0.220 197 D C 2.196 178.466 176.300 -0.050 0.000 0.994 197 D CA 1.494 55.455 54.000 -0.066 0.000 0.890 197 D CB 0.156 40.913 40.800 -0.072 0.000 0.906 197 D HN 0.388 nan 8.370 nan 0.000 0.530 198 S N -0.081 115.595 115.700 -0.040 0.000 2.539 198 S HA 0.005 4.482 4.470 0.012 0.000 0.221 198 S C 0.632 175.218 174.600 -0.023 0.000 0.987 198 S CA -0.623 57.560 58.200 -0.028 0.000 0.929 198 S CB 0.057 63.245 63.200 -0.020 0.000 0.832 198 S HN 0.248 nan 8.310 nan 0.000 0.492 199 E N 1.288 121.471 120.200 -0.027 0.000 2.459 199 E HA 0.143 4.501 4.350 0.012 0.000 0.264 199 E C -0.921 175.654 176.600 -0.041 0.000 1.055 199 E CA -0.347 56.038 56.400 -0.025 0.000 0.957 199 E CB 0.464 30.154 29.700 -0.018 0.000 0.952 199 E HN 0.128 nan 8.360 nan 0.000 0.448 200 V N 3.491 123.381 119.914 -0.040 0.000 2.357 200 V HA 0.156 4.284 4.120 0.012 0.000 0.284 200 V C -0.159 175.880 176.094 -0.092 0.000 1.018 200 V CA -0.882 61.395 62.300 -0.039 0.000 0.841 200 V CB 0.783 32.605 31.823 -0.002 0.000 0.991 200 V HN 0.519 nan 8.190 nan 0.000 0.437 201 L N 5.584 126.699 121.223 -0.180 0.000 2.369 201 L HA 0.240 4.587 4.340 0.012 0.000 0.279 201 L C 0.347 177.126 176.870 -0.151 0.000 1.108 201 L CA 0.494 55.074 54.840 -0.433 0.000 0.852 201 L CB 1.358 42.908 42.059 -0.848 0.000 1.169 201 L HN 0.493 nan 8.230 nan 0.000 0.452 202 V N 4.794 124.715 119.914 0.011 0.000 2.223 202 V HA -0.010 4.117 4.120 0.012 0.000 0.249 202 V C 0.632 176.818 176.094 0.153 0.000 1.233 202 V CA -0.240 62.135 62.300 0.125 0.000 1.131 202 V CB -0.849 31.074 31.823 0.166 0.000 1.298 202 V HN 0.826 nan 8.190 nan 0.000 0.498 203 W N 2.088 123.511 121.300 0.205 0.000 2.379 203 W HA -0.206 4.460 4.660 0.010 0.000 0.307 203 W C 2.804 179.386 176.519 0.105 0.000 1.200 203 W CA 1.689 59.141 57.345 0.179 0.000 1.297 203 W CB -0.544 28.996 29.460 0.133 0.000 1.140 203 W HN 0.657 nan 8.180 nan 0.000 0.507 204 S N 0.309 116.200 115.700 0.319 0.000 2.381 204 S HA -0.289 4.189 4.470 0.012 0.000 0.230 204 S C 1.641 176.338 174.600 0.161 0.000 1.052 204 S CA 2.134 60.456 58.200 0.204 0.000 1.068 204 S CB -1.124 62.170 63.200 0.156 0.000 0.918 204 S HN 0.231 nan 8.310 nan 0.000 0.448 205 S N 0.482 116.274 115.700 0.154 0.000 2.629 205 S HA 0.717 5.194 4.470 0.012 0.000 0.236 205 S C 0.477 175.153 174.600 0.126 0.000 1.010 205 S CA -0.106 58.172 58.200 0.131 0.000 0.981 205 S CB 0.000 63.287 63.200 0.145 0.000 0.919 205 S HN 0.845 nan 8.310 nan 0.000 0.514 206 A N 2.372 125.242 122.820 0.084 0.000 2.520 206 A HA 0.465 4.792 4.320 0.012 0.000 0.235 206 A C 0.365 177.968 177.584 0.031 0.000 1.065 206 A CA -0.006 52.032 52.037 0.001 0.000 0.764 206 A CB 0.171 19.059 19.000 -0.187 0.000 1.002 206 A HN 0.585 nan 8.150 nan 0.000 0.502 207 Q N 0.749 120.576 119.800 0.045 0.000 2.433 207 Q HA 0.611 4.958 4.340 0.012 0.000 0.279 207 Q C -0.478 175.437 176.000 -0.141 0.000 1.105 207 Q CA -0.861 54.919 55.803 -0.038 0.000 0.815 207 Q CB 1.769 30.462 28.738 -0.076 0.000 1.403 207 Q HN 0.429 nan 8.270 nan 0.000 0.435 208 V N -0.975 118.811 119.914 -0.213 0.000 3.332 208 V HA 0.081 4.208 4.120 0.012 0.000 0.263 208 V C -1.801 174.077 176.094 -0.361 0.000 1.562 208 V CA -0.136 61.897 62.300 -0.445 0.000 1.040 208 V CB 0.098 31.372 31.823 -0.915 0.000 0.857 208 V HN 0.533 nan 8.190 nan 0.000 0.428 209 P HA -0.047 nan 4.420 nan 0.000 0.271 209 P C 1.573 178.937 177.300 0.106 0.000 1.382 209 P CA 0.606 63.748 63.100 0.071 0.000 0.790 209 P CB -0.063 31.681 31.700 0.073 0.000 1.380 210 L N -1.820 119.497 121.223 0.158 0.000 2.885 210 L HA -0.395 3.952 4.340 0.012 0.000 0.207 210 L C 2.055 179.005 176.870 0.133 0.000 1.080 210 L CA 1.964 56.889 54.840 0.142 0.000 0.847 210 L CB -1.341 40.779 42.059 0.101 0.000 0.906 210 L HN 0.396 nan 8.230 nan 0.000 0.462 211 E N -0.921 119.356 120.200 0.128 0.000 2.072 211 E HA -0.202 4.155 4.350 0.012 0.000 0.191 211 E C 1.919 178.590 176.600 0.117 0.000 0.985 211 E CA 1.450 57.911 56.400 0.101 0.000 0.801 211 E CB -0.138 29.615 29.700 0.088 0.000 0.750 211 E HN 0.548 nan 8.360 nan 0.000 0.452 212 F N 1.464 121.437 119.950 0.038 0.000 2.146 212 F HA -0.125 4.409 4.527 0.012 0.000 0.298 212 F C 2.194 178.025 175.800 0.053 0.000 1.096 212 F CA 1.285 59.306 58.000 0.036 0.000 1.275 212 F CB -0.243 38.775 39.000 0.030 0.000 1.008 212 F HN -0.066 nan 8.300 nan 0.000 0.480 213 A N 0.192 123.203 122.820 0.320 0.000 1.883 213 A HA -0.220 4.107 4.320 0.012 0.000 0.217 213 A C 2.138 179.779 177.584 0.095 0.000 1.186 213 A CA 2.059 54.253 52.037 0.262 0.000 0.624 213 A CB -0.838 18.337 19.000 0.291 0.000 0.822 213 A HN 0.568 nan 8.150 nan 0.000 0.444 214 E N -0.284 119.950 120.200 0.057 0.000 2.112 214 E HA 0.071 4.428 4.350 0.012 0.000 0.190 214 E C 1.298 177.870 176.600 -0.047 0.000 0.979 214 E CA 0.547 56.956 56.400 0.015 0.000 0.814 214 E CB -0.213 29.502 29.700 0.025 0.000 0.762 214 E HN 0.510 nan 8.360 nan 0.000 0.460 215 A N 1.521 124.284 122.820 -0.094 0.000 3.051 215 A HA 0.173 4.500 4.320 0.012 0.000 0.257 215 A C 0.999 178.427 177.584 -0.259 0.000 1.785 215 A CA 0.375 52.318 52.037 -0.156 0.000 1.420 215 A CB -0.526 18.375 19.000 -0.164 0.000 1.063 215 A HN 0.112 nan 8.150 nan 0.000 0.630 216 R N -0.837 119.556 120.500 -0.178 0.000 2.119 216 R HA 0.151 4.498 4.340 0.012 0.000 0.121 216 R C 0.627 176.865 176.300 -0.104 0.000 0.669 216 R CA 1.029 57.017 56.100 -0.186 0.000 1.447 216 R CB -0.413 29.742 30.300 -0.241 0.000 1.293 216 R HN 1.431 nan 8.270 nan 0.000 0.471 217 G N 1.776 110.535 108.800 -0.068 0.000 2.417 217 G HA2 -0.255 3.712 3.960 0.012 0.000 0.291 217 G HA3 -0.255 3.712 3.960 0.012 0.000 0.291 217 G C -0.308 174.572 174.900 -0.034 0.000 1.094 217 G CA 0.477 45.552 45.100 -0.043 0.000 1.146 217 G HN 0.259 nan 8.290 nan 0.000 0.519 218 R N -0.427 120.087 120.500 0.022 0.000 2.498 218 R HA 0.423 4.770 4.340 0.012 0.000 0.196 218 R C 1.768 178.211 176.300 0.239 0.000 1.269 218 R CA 0.251 56.406 56.100 0.092 0.000 1.262 218 R CB -0.509 29.765 30.300 -0.042 0.000 1.415 218 R HN 1.029 nan 8.270 nan 0.000 0.784 219 A N 1.121 124.027 122.820 0.143 0.000 1.886 219 A HA -0.233 4.094 4.320 0.012 0.000 0.240 219 A C 0.911 178.576 177.584 0.136 0.000 1.875 219 A CA 2.035 54.141 52.037 0.116 0.000 0.760 219 A CB -0.294 18.747 19.000 0.069 0.000 0.849 219 A HN 0.559 nan 8.150 nan 0.000 0.505 220 L N -1.401 119.908 121.223 0.144 0.000 1.749 220 L HA -0.091 4.256 4.340 0.012 0.000 0.702 220 L C 0.326 177.146 176.870 -0.084 0.000 1.204 220 L CA -0.091 54.734 54.840 -0.026 0.000 1.426 220 L CB -1.784 40.232 42.059 -0.072 0.000 2.258 220 L HN 0.822 nan 8.230 nan 0.000 0.996 221 S N 0.298 115.968 115.700 -0.050 0.000 2.573 221 S HA 0.329 4.806 4.470 0.012 0.000 0.277 221 S C -1.351 173.165 174.600 -0.140 0.000 1.346 221 S CA -0.662 57.497 58.200 -0.068 0.000 1.034 221 S CB 0.928 64.114 63.200 -0.023 0.000 0.879 221 S HN 0.341 nan 8.310 nan 0.000 0.528 222 P HA -0.118 nan 4.420 nan 0.000 0.218 222 P C 0.825 178.041 177.300 -0.141 0.000 1.146 222 P CA 1.314 64.314 63.100 -0.167 0.000 0.820 222 P CB -0.016 31.613 31.700 -0.117 0.000 0.778 223 E N -1.125 119.020 120.200 -0.091 0.000 2.216 223 E HA -0.112 4.245 4.350 0.012 0.000 0.192 223 E C 1.648 178.214 176.600 -0.056 0.000 0.988 223 E CA 0.788 57.154 56.400 -0.057 0.000 0.834 223 E CB -0.650 29.036 29.700 -0.024 0.000 0.772 223 E HN 0.266 nan 8.360 nan 0.000 0.479 224 D N 0.387 120.735 120.400 -0.086 0.000 2.117 224 D HA -0.075 4.573 4.640 0.012 0.000 0.198 224 D C 1.831 178.055 176.300 -0.126 0.000 0.982 224 D CA 0.802 54.736 54.000 -0.109 0.000 0.828 224 D CB -0.049 40.613 40.800 -0.230 0.000 0.967 224 D HN 0.104 nan 8.370 nan 0.000 0.464 225 R N 0.605 120.955 120.500 -0.251 0.000 2.092 225 R HA 0.012 4.359 4.340 0.012 0.000 0.231 225 R C 2.240 178.491 176.300 -0.083 0.000 1.119 225 R CA 1.015 56.897 56.100 -0.363 0.000 0.970 225 R CB -0.169 29.625 30.300 -0.844 0.000 0.864 225 R HN 0.070 nan 8.270 nan 0.000 0.440 226 A N 1.195 123.963 122.820 -0.088 0.000 1.930 226 A HA -0.173 4.154 4.320 0.012 0.000 0.217 226 A C 2.141 179.742 177.584 0.027 0.000 1.175 226 A CA 1.179 53.202 52.037 -0.023 0.000 0.627 226 A CB -0.417 18.559 19.000 -0.039 0.000 0.815 226 A HN 0.209 nan 8.150 nan 0.000 0.443 227 R N -0.213 120.306 120.500 0.032 0.000 2.081 227 R HA -0.067 4.280 4.340 0.012 0.000 0.235 227 R C 1.897 178.256 176.300 0.098 0.000 1.131 227 R CA 1.751 57.885 56.100 0.058 0.000 0.960 227 R CB -0.376 29.959 30.300 0.058 0.000 0.856 227 R HN 0.548 nan 8.270 nan 0.000 0.436 228 I N 0.936 121.599 120.570 0.154 0.000 2.315 228 I HA -0.258 3.919 4.170 0.012 0.000 0.248 228 I C 2.349 178.577 176.117 0.186 0.000 1.117 228 I CA 1.357 62.795 61.300 0.229 0.000 1.404 228 I CB -0.470 37.780 38.000 0.417 0.000 1.071 228 I HN 0.352 nan 8.210 nan 0.000 0.419 229 D N 0.978 121.493 120.400 0.192 0.000 2.144 229 D HA -0.242 4.405 4.640 0.012 0.000 0.200 229 D C 1.992 178.310 176.300 0.031 0.000 0.978 229 D CA 1.364 55.419 54.000 0.093 0.000 0.833 229 D CB 0.207 41.081 40.800 0.124 0.000 0.961 229 D HN 0.268 nan 8.370 nan 0.000 0.470 230 E N 0.142 120.367 120.200 0.042 0.000 2.077 230 E HA -0.081 4.276 4.350 0.012 0.000 0.193 230 E C 2.109 178.731 176.600 0.036 0.000 0.989 230 E CA 1.734 58.150 56.400 0.027 0.000 0.800 230 E CB -0.857 28.860 29.700 0.028 0.000 0.746 230 E HN 0.312 nan 8.360 nan 0.000 0.452 231 G N -0.237 108.596 108.800 0.055 0.000 2.450 231 G HA2 -0.221 3.746 3.960 0.012 0.000 0.220 231 G HA3 -0.221 3.746 3.960 0.012 0.000 0.220 231 G C 1.616 176.545 174.900 0.048 0.000 1.130 231 G CA 1.162 46.298 45.100 0.061 0.000 0.760 231 G HN 0.263 nan 8.290 nan 0.000 0.557 232 V N -0.111 119.820 119.914 0.027 0.000 2.374 232 V HA 0.063 4.190 4.120 0.012 0.000 0.241 232 V C 2.656 178.744 176.094 -0.009 0.000 1.034 232 V CA 1.527 63.827 62.300 -0.001 0.000 1.037 232 V CB -0.336 31.436 31.823 -0.085 0.000 0.682 232 V HN 0.311 nan 8.190 nan 0.000 0.463 233 R N -0.105 120.379 120.500 -0.026 0.000 2.096 233 R HA -0.081 4.266 4.340 0.012 0.000 0.235 233 R C 2.040 178.334 176.300 -0.010 0.000 1.127 233 R CA 1.142 57.222 56.100 -0.033 0.000 0.968 233 R CB 0.076 30.350 30.300 -0.043 0.000 0.861 233 R HN 0.219 nan 8.270 nan 0.000 0.440 234 R N -0.526 119.984 120.500 0.017 0.000 2.393 234 R HA 0.224 4.571 4.340 0.012 0.000 0.244 234 R C 1.361 177.723 176.300 0.102 0.000 0.920 234 R CA 0.519 56.655 56.100 0.060 0.000 1.076 234 R CB 0.400 30.730 30.300 0.050 0.000 1.119 234 R HN 0.224 nan 8.270 nan 0.000 0.524 235 A N 1.297 124.156 122.820 0.064 0.000 1.851 235 A HA -0.169 4.158 4.320 0.012 0.000 0.216 235 A C 2.291 179.906 177.584 0.051 0.000 1.195 235 A CA 2.061 54.132 52.037 0.056 0.000 0.622 235 A CB -0.684 18.344 19.000 0.047 0.000 0.831 235 A HN 0.281 nan 8.150 nan 0.000 0.444 236 A N -1.441 121.407 122.820 0.046 0.000 1.903 236 A HA -0.240 4.087 4.320 0.012 0.000 0.219 236 A C 2.195 179.801 177.584 0.036 0.000 1.191 236 A CA 2.075 54.128 52.037 0.027 0.000 0.638 236 A CB -1.058 17.938 19.000 -0.007 0.000 0.823 236 A HN 0.874 nan 8.150 nan 0.000 0.451 237 Y N 0.493 120.771 120.300 -0.036 0.000 2.165 237 Y HA -0.228 4.329 4.550 0.012 0.000 0.286 237 Y C 2.537 178.427 175.900 -0.017 0.000 1.155 237 Y CA 2.196 60.279 58.100 -0.028 0.000 1.164 237 Y CB -0.266 38.177 38.460 -0.029 0.000 0.978 237 Y HN 0.274 nan 8.280 nan 0.000 0.513 238 R N -0.072 120.431 120.500 0.004 0.000 2.081 238 R HA -0.130 4.217 4.340 0.012 0.000 0.235 238 R C 2.269 178.492 176.300 -0.128 0.000 1.131 238 R CA 1.902 57.958 56.100 -0.074 0.000 0.960 238 R CB -0.470 29.854 30.300 0.040 0.000 0.856 238 R HN 0.412 nan 8.270 nan 0.000 0.436 239 I N 0.678 121.197 120.570 -0.084 0.000 2.179 239 I HA -0.294 3.883 4.170 0.012 0.000 0.242 239 I C 2.298 178.343 176.117 -0.120 0.000 1.088 239 I CA 1.436 62.685 61.300 -0.085 0.000 1.357 239 I CB -0.260 37.700 38.000 -0.066 0.000 1.051 239 I HN 0.115 nan 8.210 nan 0.000 0.409 240 I N 0.477 120.959 120.570 -0.147 0.000 2.226 240 I HA -0.286 3.891 4.170 0.012 0.000 0.245 240 I C 2.571 178.568 176.117 -0.199 0.000 1.100 240 I CA 1.322 62.533 61.300 -0.149 0.000 1.374 240 I CB -0.300 37.616 38.000 -0.140 0.000 1.057 240 I HN 0.235 nan 8.210 nan 0.000 0.413 241 E N 1.171 121.169 120.200 -0.338 0.000 2.153 241 E HA -0.167 4.190 4.350 0.012 0.000 0.194 241 E C 2.062 178.566 176.600 -0.160 0.000 0.988 241 E CA 1.628 57.836 56.400 -0.322 0.000 0.811 241 E CB -0.310 29.108 29.700 -0.472 0.000 0.746 241 E HN 0.434 nan 8.360 nan 0.000 0.466 242 G N -0.001 108.725 108.800 -0.124 0.000 2.492 242 G HA2 -0.129 3.838 3.960 0.012 0.000 0.214 242 G HA3 -0.129 3.838 3.960 0.012 0.000 0.214 242 G C 1.171 176.048 174.900 -0.039 0.000 1.147 242 G CA 0.665 45.725 45.100 -0.066 0.000 0.809 242 G HN 0.367 nan 8.290 nan 0.000 0.533 243 K N -1.355 119.021 120.400 -0.040 0.000 2.517 243 K HA 0.416 4.743 4.320 0.012 0.000 0.210 243 K C 1.289 177.894 176.600 0.009 0.000 1.166 243 K CA 0.578 56.862 56.287 -0.004 0.000 1.030 243 K CB 0.720 33.226 32.500 0.009 0.000 0.974 243 K HN 0.402 nan 8.250 nan 0.000 0.585 244 G N 0.735 109.522 108.800 -0.022 0.000 2.199 244 G HA2 -0.207 3.761 3.960 0.012 0.000 0.254 244 G HA3 -0.207 3.761 3.960 0.012 0.000 0.254 244 G C 0.165 175.071 174.900 0.009 0.000 0.982 244 G CA 0.059 45.153 45.100 -0.011 0.000 0.632 244 G HN 0.950 nan 8.290 nan 0.000 0.529 245 A N -1.525 121.310 122.820 0.025 0.000 2.581 245 A HA 0.855 5.182 4.320 0.012 0.000 0.294 245 A C -0.211 177.379 177.584 0.011 0.000 1.035 245 A CA 0.754 52.826 52.037 0.059 0.000 0.684 245 A CB 0.354 19.435 19.000 0.135 0.000 1.282 245 A HN 1.929 nan 8.150 nan 0.000 0.417 246 T N -0.841 113.716 114.554 0.006 0.000 2.829 246 T HA 0.692 5.049 4.350 0.012 0.000 0.282 246 T C 0.086 174.770 174.700 -0.026 0.000 0.990 246 T CA 0.445 62.477 62.100 -0.113 0.000 1.028 246 T CB 0.818 69.665 68.868 -0.036 0.000 0.951 246 T HN 1.715 nan 8.240 nan 0.000 0.460 247 Y N -0.692 119.548 120.300 -0.100 0.000 2.473 247 Y HA 0.266 4.822 4.550 0.011 0.000 0.291 247 Y C 1.460 177.316 175.900 -0.073 0.000 1.042 247 Y CA -0.787 57.236 58.100 -0.128 0.000 0.996 247 Y CB -0.415 37.913 38.460 -0.220 0.000 1.385 247 Y HN 0.478 nan 8.280 nan 0.000 0.578 248 Y N 2.430 122.678 120.300 -0.087 0.000 2.128 248 Y HA -0.009 4.548 4.550 0.012 0.000 0.284 248 Y C 2.703 178.618 175.900 0.025 0.000 1.154 248 Y CA 1.696 59.816 58.100 0.032 0.000 1.149 248 Y CB -1.043 37.396 38.460 -0.035 0.000 0.976 248 Y HN 0.348 nan 8.280 nan 0.000 0.505 249 G N -0.009 108.874 108.800 0.138 0.000 2.511 249 G HA2 -0.290 3.678 3.960 0.012 0.000 0.216 249 G HA3 -0.290 3.678 3.960 0.012 0.000 0.216 249 G C 1.843 176.787 174.900 0.074 0.000 1.218 249 G CA 1.091 46.244 45.100 0.088 0.000 0.788 249 G HN 0.464 nan 8.290 nan 0.000 0.560 250 I N 1.147 121.756 120.570 0.065 0.000 2.264 250 I HA -0.088 4.089 4.170 0.012 0.000 0.248 250 I C 2.802 178.948 176.117 0.049 0.000 1.111 250 I CA 1.477 62.804 61.300 0.044 0.000 1.382 250 I CB -0.403 37.622 38.000 0.042 0.000 1.060 250 I HN 0.227 nan 8.210 nan 0.000 0.418 251 G N 0.346 109.200 108.800 0.090 0.000 2.529 251 G HA2 -0.364 3.603 3.960 0.012 0.000 0.219 251 G HA3 -0.364 3.603 3.960 0.012 0.000 0.219 251 G C 1.691 176.631 174.900 0.066 0.000 1.177 251 G CA 0.923 46.080 45.100 0.096 0.000 0.773 251 G HN 0.574 nan 8.290 nan 0.000 0.573 252 A N 0.559 123.423 122.820 0.074 0.000 1.929 252 A HA 0.278 4.605 4.320 0.012 0.000 0.216 252 A C 2.714 180.306 177.584 0.013 0.000 1.176 252 A CA 1.851 53.913 52.037 0.042 0.000 0.628 252 A CB -0.965 18.064 19.000 0.048 0.000 0.816 252 A HN 0.563 nan 8.150 nan 0.000 0.444 253 G N 0.164 108.972 108.800 0.012 0.000 2.446 253 G HA2 -0.205 3.762 3.960 0.012 0.000 0.217 253 G HA3 -0.205 3.762 3.960 0.012 0.000 0.217 253 G C 1.561 176.428 174.900 -0.055 0.000 1.168 253 G CA 1.149 46.239 45.100 -0.016 0.000 0.771 253 G HN 0.416 nan 8.290 nan 0.000 0.551 254 L N 0.796 121.994 121.223 -0.042 0.000 2.017 254 L HA -0.076 4.271 4.340 0.012 0.000 0.208 254 L C 3.445 180.275 176.870 -0.067 0.000 1.073 254 L CA 1.123 55.928 54.840 -0.060 0.000 0.745 254 L CB -0.445 41.592 42.059 -0.036 0.000 0.894 254 L HN 0.298 nan 8.230 nan 0.000 0.432 255 A N -0.087 122.709 122.820 -0.041 0.000 1.917 255 A HA -0.301 4.026 4.320 0.012 0.000 0.219 255 A C 2.346 179.893 177.584 -0.062 0.000 1.182 255 A CA 2.169 54.181 52.037 -0.042 0.000 0.633 255 A CB -0.534 18.453 19.000 -0.023 0.000 0.819 255 A HN 0.285 nan 8.150 nan 0.000 0.448 256 R N -0.127 120.331 120.500 -0.070 0.000 2.075 256 R HA 0.050 4.397 4.340 0.012 0.000 0.232 256 R C 1.929 178.115 176.300 -0.190 0.000 1.126 256 R CA 1.440 57.489 56.100 -0.085 0.000 0.963 256 R CB -0.770 29.501 30.300 -0.047 0.000 0.858 256 R HN 0.557 nan 8.270 nan 0.000 0.435 257 L N -0.640 120.432 121.223 -0.252 0.000 2.056 257 L HA -0.134 4.213 4.340 0.012 0.000 0.207 257 L C 2.242 178.997 176.870 -0.191 0.000 1.078 257 L CA 0.967 55.607 54.840 -0.334 0.000 0.749 257 L CB -0.529 41.356 42.059 -0.289 0.000 0.901 257 L HN 0.007 nan 8.230 nan 0.000 0.433 258 V N 0.075 119.915 119.914 -0.123 0.000 2.332 258 V HA -0.323 3.805 4.120 0.012 0.000 0.248 258 V C 2.722 178.777 176.094 -0.064 0.000 1.055 258 V CA 2.020 64.272 62.300 -0.080 0.000 1.038 258 V CB -0.689 31.096 31.823 -0.062 0.000 0.651 258 V HN 0.471 nan 8.190 nan 0.000 0.450 259 R N 0.291 120.752 120.500 -0.064 0.000 2.083 259 R HA -0.200 4.147 4.340 0.012 0.000 0.237 259 R C 2.342 178.630 176.300 -0.021 0.000 1.137 259 R CA 1.860 57.938 56.100 -0.037 0.000 0.951 259 R CB -0.553 29.730 30.300 -0.028 0.000 0.851 259 R HN 0.466 nan 8.270 nan 0.000 0.434 260 A N 1.300 124.098 122.820 -0.037 0.000 1.892 260 A HA -0.191 4.136 4.320 0.012 0.000 0.218 260 A C 2.202 179.789 177.584 0.005 0.000 1.188 260 A CA 1.827 53.871 52.037 0.012 0.000 0.631 260 A CB -0.633 18.362 19.000 -0.008 0.000 0.822 260 A HN 0.420 nan 8.150 nan 0.000 0.447 261 I N -0.439 120.114 120.570 -0.029 0.000 2.142 261 I HA -0.262 3.915 4.170 0.012 0.000 0.240 261 I C 2.353 178.467 176.117 -0.004 0.000 1.078 261 I CA 1.322 62.613 61.300 -0.016 0.000 1.343 261 I CB -0.502 37.480 38.000 -0.031 0.000 1.046 261 I HN 0.280 nan 8.210 nan 0.000 0.405 262 L N 0.412 121.629 121.223 -0.010 0.000 2.201 262 L HA -0.144 4.204 4.340 0.012 0.000 0.212 262 L C 2.316 179.189 176.870 0.006 0.000 1.105 262 L CA 1.729 56.568 54.840 -0.002 0.000 0.775 262 L CB -0.876 41.179 42.059 -0.006 0.000 0.913 262 L HN 0.457 nan 8.230 nan 0.000 0.440 263 T N -5.334 109.225 114.554 0.010 0.000 3.105 263 T HA 0.048 4.405 4.350 0.012 0.000 0.253 263 T C 0.534 175.248 174.700 0.022 0.000 1.047 263 T CA -0.211 61.898 62.100 0.016 0.000 0.944 263 T CB -0.111 68.768 68.868 0.018 0.000 1.016 263 T HN 0.178 nan 8.240 nan 0.000 0.544 264 D N 1.822 122.235 120.400 0.022 0.000 2.802 264 D HA -0.195 4.452 4.640 0.012 0.000 0.229 264 D C 0.712 177.033 176.300 0.036 0.000 1.203 264 D CA 0.864 54.880 54.000 0.027 0.000 0.712 264 D CB -1.126 39.687 40.800 0.022 0.000 0.973 264 D HN 0.778 nan 8.370 nan 0.000 0.407 265 E N 1.206 121.436 120.200 0.051 0.000 2.170 265 E HA -0.102 4.256 4.350 0.012 0.000 0.191 265 E C 0.545 177.182 176.600 0.062 0.000 0.981 265 E CA 0.816 57.254 56.400 0.062 0.000 0.830 265 E CB 0.095 29.853 29.700 0.096 0.000 0.775 265 E HN 0.450 nan 8.360 nan 0.000 0.470 266 K N -0.123 120.321 120.400 0.072 0.000 3.071 266 K HA -0.154 4.174 4.320 0.012 0.000 0.265 266 K C 0.009 176.641 176.600 0.054 0.000 1.060 266 K CA 0.269 56.593 56.287 0.061 0.000 0.767 266 K CB -2.179 30.342 32.500 0.036 0.000 1.241 266 K HN 0.298 nan 8.250 nan 0.000 0.486 267 G N 0.183 109.042 108.800 0.099 0.000 2.476 267 G HA2 0.476 4.443 3.960 0.012 0.000 0.286 267 G HA3 0.476 4.443 3.960 0.012 0.000 0.286 267 G C -0.107 174.718 174.900 -0.125 0.000 1.177 267 G CA -0.633 44.454 45.100 -0.023 0.000 0.870 267 G HN 0.052 nan 8.290 nan 0.000 0.528 268 V N 1.448 121.164 119.914 -0.329 0.000 2.406 268 V HA 0.398 4.525 4.120 0.012 0.000 0.272 268 V C -0.944 174.864 176.094 -0.476 0.000 1.043 268 V CA -0.109 62.047 62.300 -0.241 0.000 0.915 268 V CB 0.079 31.852 31.823 -0.083 0.000 0.988 268 V HN 0.577 nan 8.190 nan 0.000 0.466 269 Y N 1.352 121.657 120.300 0.008 0.000 2.457 269 Y HA 0.356 4.913 4.550 0.011 0.000 0.343 269 Y C 0.673 176.544 175.900 -0.048 0.000 0.994 269 Y CA -1.123 56.978 58.100 0.002 0.000 1.031 269 Y CB 2.023 40.476 38.460 -0.012 0.000 1.246 269 Y HN 0.618 nan 8.280 nan 0.000 0.449 270 T N 0.732 115.352 114.554 0.110 0.000 3.474 270 T HA 0.453 4.810 4.350 0.012 0.000 0.270 270 T C -0.170 174.531 174.700 0.002 0.000 1.079 270 T CA -0.460 61.636 62.100 -0.008 0.000 1.110 270 T CB -1.580 67.288 68.868 -0.001 0.000 1.087 270 T HN 0.475 nan 8.240 nan 0.000 0.784 271 V N 0.099 120.007 119.914 -0.010 0.000 2.881 271 V HA 0.793 4.920 4.120 0.012 0.000 0.316 271 V C 0.311 176.378 176.094 -0.046 0.000 1.070 271 V CA -1.224 61.059 62.300 -0.028 0.000 0.976 271 V CB 1.640 33.450 31.823 -0.021 0.000 1.038 271 V HN 0.596 nan 8.190 nan 0.000 0.446 272 S N 1.445 117.120 115.700 -0.042 0.000 2.513 272 S HA 0.812 5.289 4.470 0.012 0.000 0.276 272 S C -0.139 174.451 174.600 -0.016 0.000 1.254 272 S CA 0.367 58.549 58.200 -0.030 0.000 1.053 272 S CB 0.316 63.507 63.200 -0.015 0.000 0.958 272 S HN 1.947 nan 8.310 nan 0.000 0.491 273 A N 3.749 126.555 122.820 -0.023 0.000 2.606 273 A HA 0.626 4.953 4.320 0.012 0.000 0.293 273 A C -1.094 176.475 177.584 -0.026 0.000 1.082 273 A CA -0.812 51.218 52.037 -0.012 0.000 0.685 273 A CB 0.519 19.504 19.000 -0.024 0.000 1.284 273 A HN 0.862 nan 8.150 nan 0.000 0.408 274 F N 2.213 122.025 119.950 -0.229 0.000 2.571 274 F HA 0.410 4.943 4.527 0.009 0.000 0.384 274 F C 0.452 176.123 175.800 -0.215 0.000 1.058 274 F CA 1.056 58.863 58.000 -0.322 0.000 1.200 274 F CB 0.484 38.972 39.000 -0.854 0.000 1.077 274 F HN 0.462 nan 8.300 nan 0.000 0.558 275 T N 8.311 122.464 114.554 -0.668 0.000 2.823 275 T HA 0.276 4.633 4.350 0.012 0.000 0.279 275 T C -1.867 172.484 174.700 -0.583 0.000 0.998 275 T CA -1.327 60.510 62.100 -0.438 0.000 0.994 275 T CB 1.708 70.434 68.868 -0.235 0.000 0.960 275 T HN 0.291 nan 8.240 nan 0.000 0.448 276 P HA -0.075 nan 4.420 nan 0.000 0.214 276 P C 0.357 177.559 177.300 -0.163 0.000 1.163 276 P CA 1.214 64.202 63.100 -0.186 0.000 0.889 276 P CB 0.376 32.048 31.700 -0.047 0.000 0.790 277 E N -1.282 118.855 120.200 -0.105 0.000 2.392 277 E HA 0.482 4.839 4.350 0.012 0.000 0.279 277 E C -2.050 174.534 176.600 -0.027 0.000 0.964 277 E CA -0.951 55.406 56.400 -0.073 0.000 0.777 277 E CB 2.698 32.364 29.700 -0.057 0.000 1.249 277 E HN -0.181 nan 8.360 nan 0.000 0.449 278 V N 2.014 121.915 119.914 -0.022 0.000 2.737 278 V HA 0.550 4.678 4.120 0.012 0.000 0.298 278 V C -0.219 175.878 176.094 0.004 0.000 1.163 278 V CA 0.622 62.935 62.300 0.021 0.000 0.925 278 V CB 1.001 32.837 31.823 0.023 0.000 1.037 278 V HN 1.180 nan 8.190 nan 0.000 0.433 279 A N 4.416 127.244 122.820 0.013 0.000 2.798 279 A HA 0.102 4.429 4.320 0.012 0.000 0.282 279 A C 2.181 179.761 177.584 -0.008 0.000 1.464 279 A CA 2.278 54.318 52.037 0.005 0.000 0.844 279 A CB -1.778 17.229 19.000 0.012 0.000 1.006 279 A HN 3.052 nan 8.150 nan 0.000 0.577 280 G N -4.285 104.505 108.800 -0.017 0.000 2.195 280 G HA2 0.063 4.031 3.960 0.012 0.000 0.224 280 G HA3 0.063 4.031 3.960 0.012 0.000 0.224 280 G C 0.243 175.129 174.900 -0.022 0.000 0.990 280 G CA 0.292 45.380 45.100 -0.020 0.000 0.639 280 G HN 1.763 nan 8.290 nan 0.000 0.514 281 V N 2.007 121.906 119.914 -0.024 0.000 2.472 281 V HA 0.695 4.822 4.120 0.012 0.000 0.290 281 V C 0.666 176.733 176.094 -0.045 0.000 1.037 281 V CA -0.731 61.552 62.300 -0.028 0.000 0.908 281 V CB 1.774 33.583 31.823 -0.024 0.000 0.985 281 V HN 0.298 nan 8.190 nan 0.000 0.454 282 L N 3.855 125.055 121.223 -0.039 0.000 2.322 282 L HA 0.569 4.916 4.340 0.012 0.000 0.279 282 L C 0.406 177.231 176.870 -0.074 0.000 1.036 282 L CA -0.283 54.525 54.840 -0.053 0.000 0.807 282 L CB 1.111 43.161 42.059 -0.015 0.000 1.226 282 L HN 0.799 nan 8.230 nan 0.000 0.433 286 S N 5.853 121.547 115.700 -0.011 0.000 2.438 286 S HA 0.874 5.352 4.470 0.012 0.000 0.293 286 S C -0.653 173.942 174.600 -0.007 0.000 1.141 286 S CA -0.399 57.802 58.200 0.002 0.000 1.080 286 S CB 0.785 64.037 63.200 0.087 0.000 0.978 286 S HN 1.137 nan 8.310 nan 0.000 0.479 287 L N 0.315 121.517 121.223 -0.034 0.000 2.765 287 L HA 0.708 5.055 4.340 0.012 0.000 0.263 287 L C -0.457 176.384 176.870 -0.048 0.000 1.068 287 L CA -0.837 53.986 54.840 -0.027 0.000 0.903 287 L CB 0.865 42.908 42.059 -0.027 0.000 1.512 287 L HN 0.272 nan 8.230 nan 0.000 0.404 288 S N 0.983 116.657 115.700 -0.044 0.000 2.523 288 S HA 0.872 5.349 4.470 0.012 0.000 0.275 288 S C -0.450 174.083 174.600 -0.111 0.000 1.281 288 S CA -0.312 57.848 58.200 -0.067 0.000 1.050 288 S CB -0.048 63.124 63.200 -0.047 0.000 0.937 288 S HN 0.507 nan 8.310 nan 0.000 0.492 289 L N 3.864 124.991 121.223 -0.160 0.000 2.465 289 L HA 0.448 4.796 4.340 0.012 0.000 0.257 289 L C -2.730 173.958 176.870 -0.303 0.000 0.988 289 L CA -2.617 52.067 54.840 -0.259 0.000 0.827 289 L CB 2.630 44.517 42.059 -0.288 0.000 1.397 289 L HN 0.359 nan 8.230 nan 0.000 0.410 290 P HA 0.257 nan 4.420 nan 0.000 0.271 290 P C -1.334 175.814 177.300 -0.253 0.000 1.226 290 P CA -0.082 62.770 63.100 -0.413 0.000 0.765 290 P CB 0.447 31.697 31.700 -0.750 0.000 0.835 291 R N 2.658 123.086 120.500 -0.121 0.000 2.744 291 R HA 0.545 4.892 4.340 0.012 0.000 0.279 291 R C -0.588 175.715 176.300 0.004 0.000 0.977 291 R CA -1.198 54.857 56.100 -0.075 0.000 0.906 291 R CB 1.373 31.638 30.300 -0.059 0.000 1.197 291 R HN 0.290 nan 8.270 nan 0.000 0.463 292 I N 2.650 123.223 120.570 0.004 0.000 2.436 292 I HA 0.070 4.248 4.170 0.012 0.000 0.289 292 I C -0.460 175.701 176.117 0.073 0.000 1.083 292 I CA -0.039 61.283 61.300 0.038 0.000 1.372 292 I CB 0.532 38.544 38.000 0.022 0.000 1.408 292 I HN 0.273 nan 8.210 nan 0.000 0.516 293 L N 7.418 128.727 121.223 0.142 0.000 2.296 293 L HA 0.899 5.247 4.340 0.012 0.000 0.286 293 L C 0.165 177.092 176.870 0.096 0.000 1.023 293 L CA 0.427 55.343 54.840 0.125 0.000 0.812 293 L CB 0.862 43.016 42.059 0.158 0.000 1.223 293 L HN 0.668 nan 8.230 nan 0.000 0.421 294 G N 2.240 111.071 108.800 0.052 0.000 2.846 294 G HA2 0.503 4.471 3.960 0.012 0.000 0.299 294 G HA3 0.503 4.471 3.960 0.012 0.000 0.299 294 G C 0.328 175.242 174.900 0.023 0.000 1.242 294 G CA 0.010 45.135 45.100 0.040 0.000 0.800 294 G HN 0.776 nan 8.290 nan 0.000 0.538 295 A N -0.754 122.079 122.820 0.021 0.000 1.915 295 A HA 0.076 4.403 4.320 0.012 0.000 0.220 295 A C 2.230 179.822 177.584 0.014 0.000 1.198 295 A CA 2.928 54.974 52.037 0.015 0.000 0.647 295 A CB -1.010 18.000 19.000 0.017 0.000 0.825 295 A HN 1.711 nan 8.150 nan 0.000 0.456 296 G N -2.355 106.456 108.800 0.018 0.000 3.371 296 G HA2 0.500 4.468 3.960 0.012 0.000 0.248 296 G HA3 0.500 4.468 3.960 0.012 0.000 0.248 296 G C 0.897 175.809 174.900 0.020 0.000 1.161 296 G CA 0.731 45.842 45.100 0.019 0.000 0.796 296 G HN 1.677 nan 8.290 nan 0.000 0.539 297 G N -0.550 108.260 108.800 0.016 0.000 2.475 297 G HA2 -0.004 3.963 3.960 0.012 0.000 0.223 297 G HA3 -0.004 3.963 3.960 0.012 0.000 0.223 297 G C 0.036 174.949 174.900 0.022 0.000 1.201 297 G CA 0.087 45.196 45.100 0.015 0.000 0.962 297 G HN 1.358 nan 8.290 nan 0.000 0.586 298 V N -1.182 118.745 119.914 0.022 0.000 2.385 298 V HA 0.826 4.953 4.120 0.012 0.000 0.269 298 V C 0.692 176.800 176.094 0.024 0.000 1.043 298 V CA 0.526 62.840 62.300 0.023 0.000 0.906 298 V CB 0.246 32.076 31.823 0.012 0.000 0.995 298 V HN 2.370 nan 8.190 nan 0.000 0.467 302 T N 0.660 115.181 114.554 -0.055 0.000 2.881 302 T HA 0.590 4.947 4.350 0.012 0.000 0.290 302 T C 0.073 174.606 174.700 -0.278 0.000 1.000 302 T CA -0.505 61.464 62.100 -0.219 0.000 0.978 302 T CB 1.841 70.504 68.868 -0.343 0.000 0.997 302 T HN 0.638 nan 8.240 nan 0.000 0.443 303 V N 3.002 122.729 119.914 -0.312 0.000 2.607 303 V HA 0.352 4.479 4.120 0.012 0.000 0.289 303 V C -0.928 174.918 176.094 -0.414 0.000 1.053 303 V CA -0.615 61.555 62.300 -0.217 0.000 0.996 303 V CB 0.320 32.078 31.823 -0.109 0.000 0.995 303 V HN 0.847 nan 8.190 nan 0.000 0.476 304 Y N 4.364 124.649 120.300 -0.024 0.000 2.842 304 Y HA 0.415 4.971 4.550 0.010 0.000 0.334 304 Y C -1.644 174.264 175.900 0.014 0.000 1.019 304 Y CA -2.209 55.878 58.100 -0.022 0.000 1.258 304 Y CB 0.489 38.938 38.460 -0.018 0.000 1.106 304 Y HN 0.562 nan 8.280 nan 0.000 0.545 305 P HA 0.014 nan 4.420 nan 0.000 0.269 305 P C 0.143 177.532 177.300 0.149 0.000 1.215 305 P CA -0.173 63.027 63.100 0.167 0.000 0.780 305 P CB 1.251 33.091 31.700 0.233 0.000 0.898 306 S N 1.134 116.917 115.700 0.139 0.000 2.549 306 S HA 0.276 4.753 4.470 0.012 0.000 0.283 306 S C -0.193 174.474 174.600 0.113 0.000 1.320 306 S CA -0.467 57.799 58.200 0.109 0.000 1.058 306 S CB -0.534 62.722 63.200 0.093 0.000 0.882 306 S HN 0.300 nan 8.310 nan 0.000 0.498 307 L N 3.975 125.254 121.223 0.093 0.000 2.381 307 L HA 0.454 4.801 4.340 0.012 0.000 0.268 307 L C 0.462 177.378 176.870 0.077 0.000 0.997 307 L CA -0.905 53.989 54.840 0.090 0.000 0.818 307 L CB 2.298 44.404 42.059 0.078 0.000 1.310 307 L HN 0.816 nan 8.230 nan 0.000 0.416 308 S N 1.414 117.164 115.700 0.083 0.000 2.584 308 S HA 0.231 4.708 4.470 0.012 0.000 0.270 308 S C -1.973 172.659 174.600 0.053 0.000 1.346 308 S CA -0.924 57.317 58.200 0.068 0.000 1.018 308 S CB 0.922 64.168 63.200 0.076 0.000 0.899 308 S HN 0.424 nan 8.310 nan 0.000 0.542 309 P HA -0.151 nan 4.420 nan 0.000 0.216 309 P C 1.418 178.736 177.300 0.030 0.000 1.153 309 P CA 1.529 64.647 63.100 0.030 0.000 0.858 309 P CB 0.039 31.753 31.700 0.022 0.000 0.789 310 E N -0.183 120.037 120.200 0.034 0.000 2.152 310 E HA -0.195 4.162 4.350 0.012 0.000 0.192 310 E C 1.764 178.389 176.600 0.042 0.000 0.983 310 E CA 0.937 57.356 56.400 0.032 0.000 0.818 310 E CB -0.177 29.541 29.700 0.030 0.000 0.758 310 E HN 0.247 nan 8.360 nan 0.000 0.467 311 E N 0.044 120.279 120.200 0.058 0.000 2.072 311 E HA -0.209 4.148 4.350 0.012 0.000 0.191 311 E C 2.152 178.780 176.600 0.047 0.000 0.985 311 E CA 1.511 57.950 56.400 0.065 0.000 0.801 311 E CB -0.009 29.745 29.700 0.091 0.000 0.750 311 E HN 0.240 nan 8.360 nan 0.000 0.452 312 R N 0.667 121.193 120.500 0.043 0.000 2.189 312 R HA 0.108 4.455 4.340 0.012 0.000 0.218 312 R C 2.005 178.318 176.300 0.022 0.000 1.074 312 R CA 1.189 57.309 56.100 0.033 0.000 0.991 312 R CB -0.395 29.925 30.300 0.033 0.000 0.883 312 R HN 0.052 nan 8.270 nan 0.000 0.457 313 A N 1.343 124.175 122.820 0.020 0.000 1.930 313 A HA 0.078 4.405 4.320 0.012 0.000 0.217 313 A C 2.486 180.076 177.584 0.010 0.000 1.175 313 A CA 1.448 53.492 52.037 0.013 0.000 0.627 313 A CB -0.867 18.140 19.000 0.011 0.000 0.815 313 A HN 0.513 nan 8.150 nan 0.000 0.443 314 A N -0.795 122.034 122.820 0.015 0.000 1.969 314 A HA 0.055 4.382 4.320 0.012 0.000 0.218 314 A C 2.067 179.656 177.584 0.008 0.000 1.169 314 A CA 1.563 53.606 52.037 0.010 0.000 0.635 314 A CB -0.485 18.524 19.000 0.015 0.000 0.810 314 A HN 0.514 nan 8.150 nan 0.000 0.445 315 L N 0.799 122.029 121.223 0.012 0.000 2.027 315 L HA -0.157 4.191 4.340 0.012 0.000 0.206 315 L C 2.671 179.543 176.870 0.003 0.000 1.074 315 L CA 2.482 57.327 54.840 0.008 0.000 0.745 315 L CB -0.659 41.409 42.059 0.015 0.000 0.898 315 L HN 0.611 nan 8.230 nan 0.000 0.433 316 R N -0.731 119.771 120.500 0.004 0.000 2.066 316 R HA -0.177 4.170 4.340 0.012 0.000 0.232 316 R C 2.400 178.698 176.300 -0.002 0.000 1.131 316 R CA 1.506 57.606 56.100 -0.001 0.000 0.955 316 R CB -0.925 29.375 30.300 -0.001 0.000 0.851 316 R HN 0.283 nan 8.270 nan 0.000 0.432 317 R N 0.717 121.216 120.500 -0.001 0.000 2.105 317 R HA -0.125 4.222 4.340 0.012 0.000 0.239 317 R C 2.218 178.517 176.300 -0.002 0.000 1.135 317 R CA 1.938 58.037 56.100 -0.002 0.000 0.967 317 R CB -0.333 29.966 30.300 -0.002 0.000 0.861 317 R HN 0.362 nan 8.270 nan 0.000 0.442 318 S N -0.326 115.373 115.700 -0.002 0.000 2.368 318 S HA -0.087 4.390 4.470 0.012 0.000 0.225 318 S C 1.921 176.521 174.600 0.000 0.000 1.030 318 S CA 1.184 59.383 58.200 -0.002 0.000 0.999 318 S CB -0.164 63.035 63.200 -0.002 0.000 0.844 318 S HN 0.565 nan 8.310 nan 0.000 0.459 319 A N 0.689 123.507 122.820 -0.002 0.000 1.930 319 A HA -0.029 4.298 4.320 0.012 0.000 0.217 319 A C 1.903 179.488 177.584 0.001 0.000 1.175 319 A CA 1.773 53.807 52.037 -0.004 0.000 0.627 319 A CB -0.814 18.179 19.000 -0.012 0.000 0.815 319 A HN 0.555 nan 8.150 nan 0.000 0.443 320 E N 0.245 120.444 120.200 -0.001 0.000 2.035 320 E HA -0.217 4.140 4.350 0.012 0.000 0.204 320 E C 1.786 178.392 176.600 0.008 0.000 1.025 320 E CA 1.933 58.333 56.400 0.000 0.000 0.835 320 E CB -0.412 29.286 29.700 -0.004 0.000 0.764 320 E HN 0.651 nan 8.360 nan 0.000 0.457 321 I N 0.359 120.934 120.570 0.008 0.000 2.113 321 I HA -0.379 3.799 4.170 0.012 0.000 0.242 321 I C 2.358 178.491 176.117 0.025 0.000 1.064 321 I CA 1.308 62.616 61.300 0.013 0.000 1.320 321 I CB -0.571 37.433 38.000 0.007 0.000 1.028 321 I HN 0.152 nan 8.210 nan 0.000 0.406 322 L N 0.490 121.728 121.223 0.026 0.000 1.955 322 L HA -0.246 4.101 4.340 0.012 0.000 0.213 322 L C 2.677 179.584 176.870 0.062 0.000 1.072 322 L CA 1.663 56.527 54.840 0.039 0.000 0.755 322 L CB -0.748 41.330 42.059 0.032 0.000 0.888 322 L HN 0.238 nan 8.230 nan 0.000 0.432 323 K N 0.068 120.503 120.400 0.057 0.000 2.360 323 K HA -0.225 4.103 4.320 0.012 0.000 0.201 323 K C 2.027 178.695 176.600 0.112 0.000 1.046 323 K CA 1.380 57.719 56.287 0.086 0.000 0.940 323 K CB 0.053 32.587 32.500 0.058 0.000 0.748 323 K HN 0.378 nan 8.250 nan 0.000 0.465 324 E N 0.260 120.509 120.200 0.082 0.000 2.190 324 E HA -0.069 4.288 4.350 0.012 0.000 0.191 324 E C 1.672 178.349 176.600 0.129 0.000 0.978 324 E CA 0.855 57.310 56.400 0.092 0.000 0.839 324 E CB -0.082 29.642 29.700 0.039 0.000 0.787 324 E HN 0.259 nan 8.360 nan 0.000 0.473 325 A N 1.873 124.753 122.820 0.100 0.000 1.940 325 A HA -0.031 4.296 4.320 0.012 0.000 0.219 325 A C 2.444 180.108 177.584 0.134 0.000 1.176 325 A CA 2.051 54.146 52.037 0.097 0.000 0.631 325 A CB -0.715 18.324 19.000 0.065 0.000 0.814 325 A HN 0.430 nan 8.150 nan 0.000 0.446 326 A N -0.793 122.124 122.820 0.162 0.000 1.824 326 A HA -0.028 4.300 4.320 0.012 0.000 0.215 326 A C 2.002 179.724 177.584 0.230 0.000 1.209 326 A CA 1.573 53.734 52.037 0.208 0.000 0.614 326 A CB -1.099 18.037 19.000 0.226 0.000 0.852 326 A HN 0.698 nan 8.150 nan 0.000 0.447 327 F N 1.138 121.145 119.950 0.095 0.000 2.111 327 F HA -0.235 4.295 4.527 0.005 0.000 0.300 327 F C 2.170 177.992 175.800 0.036 0.000 1.088 327 F CA 1.611 59.645 58.000 0.057 0.000 1.243 327 F CB -0.261 38.766 39.000 0.044 0.000 0.996 327 F HN 0.209 nan 8.300 nan 0.000 0.483 328 A N -0.884 122.105 122.820 0.282 0.000 2.250 328 A HA 0.177 4.505 4.320 0.012 0.000 0.208 328 A C 1.276 178.908 177.584 0.080 0.000 1.254 328 A CA 0.926 53.071 52.037 0.180 0.000 0.858 328 A CB -0.750 18.350 19.000 0.168 0.000 0.820 328 A HN 0.528 nan 8.150 nan 0.000 0.484 329 L N -3.810 117.444 121.223 0.051 0.000 3.500 329 L HA 0.440 4.787 4.340 0.012 0.000 0.320 329 L C 1.051 177.906 176.870 -0.026 0.000 1.205 329 L CA 1.336 56.234 54.840 0.097 0.000 1.117 329 L CB 0.401 42.589 42.059 0.216 0.000 1.542 329 L HN 0.613 nan 8.230 nan 0.000 0.622 330 G N -0.620 108.029 108.800 -0.252 0.000 2.176 330 G HA2 -0.265 3.702 3.960 0.012 0.000 0.232 330 G HA3 -0.265 3.702 3.960 0.012 0.000 0.232 330 G C 0.084 174.519 174.900 -0.775 0.000 0.986 330 G CA 0.375 45.113 45.100 -0.603 0.000 0.643 330 G HN 0.241 nan 8.290 nan 0.000 0.522 331 F N 0.000 119.899 119.950 -0.085 0.000 2.286 331 F HA 0.000 4.530 4.527 0.005 0.000 0.279 331 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 331 F CB 0.000 39.003 39.000 0.005 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574