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 2vgg_1_B DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPXXXA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTXI XXXXXXXXVE LVKGSQVLVT XXXXXXXXXX ANTVWVDYPN DATA SEQUENCE IVRVVPVGGR IYIDDGLISL VVXXXXXXXX XXXVENGGVL GSRKGVNLPG DATA SEQUENCE AQXDLPGLSE QDVRDLRFGV EHGVDIVFAS FVRKASDVAA VRAALGPEGH DATA SEQUENCE GIKIISKIEN HEGVKRFDEI LEVSDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNLAGKP VVCATQMLES MITKPRPTRA ETSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGNFPVE AVKMQHAIAR EAEAAVYHRQ LFEELRRAAP LSRDPTEVTA DATA SEQUENCE IGAVEAAFKC CAAAIIVLTT TGHSAQLLSR YRPRAAVIAV TRSAQAARQV DATA SEQUENCE HLCRGVFPLL YREPPEAIWA DDVDRRVQFG IESGKLRGFL RVGDLVIVVT DATA SEQUENCE GWRPGSGYTN IMRVLSI 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 57 Q HA 0.000 nan 4.340 nan 0.000 0.214 57 Q C 0.000 176.015 176.000 0.025 0.000 1.003 57 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 57 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 58 Q N 0.171 119.989 119.800 0.030 0.000 2.252 58 Q HA 0.456 4.750 4.340 -0.076 0.000 0.256 58 Q C -0.654 175.374 176.000 0.047 0.000 1.020 58 Q CA -0.483 55.339 55.803 0.032 0.000 0.913 58 Q CB 0.893 29.648 28.738 0.029 0.000 1.286 58 Q HN 0.478 nan 8.270 nan 0.000 0.480 59 Q N 0.659 120.489 119.800 0.050 0.000 2.437 59 Q HA -0.311 3.983 4.340 -0.076 0.000 0.274 59 Q C -0.920 175.137 176.000 0.096 0.000 1.165 59 Q CA 0.517 56.363 55.803 0.072 0.000 0.925 59 Q CB -1.158 27.627 28.738 0.078 0.000 1.327 59 Q HN 0.500 nan 8.270 nan 0.000 0.505 60 Q N -2.335 117.508 119.800 0.072 0.000 2.452 60 Q HA -0.242 4.052 4.340 -0.076 0.000 0.318 60 Q C 0.505 176.573 176.000 0.115 0.000 1.386 60 Q CA 1.020 56.868 55.803 0.076 0.000 0.872 60 Q CB -1.437 27.349 28.738 0.080 0.000 1.151 60 Q HN 0.400 nan 8.270 nan 0.000 0.417 61 L N -0.040 121.238 121.223 0.093 0.000 2.005 61 L HA -0.001 4.293 4.340 -0.076 0.000 0.207 61 L C -0.541 176.385 176.870 0.094 0.000 1.072 61 L CA 2.032 56.932 54.840 0.101 0.000 0.744 61 L CB -1.447 40.658 42.059 0.076 0.000 0.895 61 L HN 0.376 nan 8.230 nan 0.000 0.433 67 D N 0.203 120.710 120.400 0.178 0.000 2.271 67 D HA 0.102 4.696 4.640 -0.076 0.000 0.206 67 D C 1.096 177.545 176.300 0.248 0.000 0.967 67 D CA 2.030 56.146 54.000 0.193 0.000 0.867 67 D CB 0.066 40.930 40.800 0.106 0.000 0.960 67 D HN 0.818 nan 8.370 nan 0.000 0.509 68 T N -3.096 111.563 114.554 0.175 0.000 2.883 68 T HA 0.371 4.675 4.350 -0.076 0.000 0.284 68 T C 0.666 175.389 174.700 0.038 0.000 1.041 68 T CA -0.915 61.290 62.100 0.176 0.000 1.007 68 T CB 1.346 70.281 68.868 0.112 0.000 1.220 68 T HN -0.081 nan 8.240 nan 0.000 0.552 69 F N -0.082 119.839 119.950 -0.048 0.000 2.219 69 F HA 0.115 4.624 4.527 -0.030 0.000 0.294 69 F C 1.920 177.671 175.800 -0.080 0.000 1.086 69 F CA 0.392 58.312 58.000 -0.135 0.000 1.330 69 F CB -0.090 38.924 39.000 0.022 0.000 1.047 69 F HN 0.458 nan 8.300 nan 0.000 0.495 70 L N 1.350 122.536 121.223 -0.063 0.000 1.933 70 L HA -0.269 4.026 4.340 -0.076 0.000 0.220 70 L C 2.385 179.133 176.870 -0.203 0.000 1.078 70 L CA 2.506 57.247 54.840 -0.164 0.000 0.773 70 L CB -1.347 40.686 42.059 -0.043 0.000 0.890 70 L HN 0.373 nan 8.230 nan 0.000 0.434 71 E N -1.529 118.603 120.200 -0.114 0.000 2.095 71 E HA -0.442 3.862 4.350 -0.076 0.000 0.212 71 E C 2.216 178.710 176.600 -0.176 0.000 1.044 71 E CA 1.971 58.306 56.400 -0.108 0.000 0.857 71 E CB -0.366 29.307 29.700 -0.046 0.000 0.764 71 E HN 0.714 nan 8.360 nan 0.000 0.462 72 H N 0.292 119.137 119.070 -0.374 0.000 2.255 72 H HA -0.210 4.301 4.556 -0.074 0.000 0.290 72 H C 2.156 177.260 175.328 -0.373 0.000 1.087 72 H CA 2.599 58.359 56.048 -0.479 0.000 1.213 72 H CB -0.712 28.513 29.762 -0.895 0.000 1.349 72 H HN 0.216 nan 8.280 nan 0.000 0.487 73 L N -0.592 120.261 121.223 -0.615 0.000 1.991 73 L HA -0.339 3.955 4.340 -0.076 0.000 0.221 73 L C 2.878 179.520 176.870 -0.379 0.000 1.079 73 L CA 1.775 56.278 54.840 -0.562 0.000 0.778 73 L CB -0.959 40.785 42.059 -0.525 0.000 0.893 73 L HN 0.492 nan 8.230 nan 0.000 0.437 74 C N -0.269 118.861 119.300 -0.283 0.000 2.402 74 C HA -0.131 4.283 4.460 -0.076 0.000 0.301 74 C C 2.251 177.138 174.990 -0.172 0.000 1.455 74 C CA 0.530 59.434 59.018 -0.190 0.000 1.787 74 C CB -1.354 26.302 27.740 -0.140 0.000 1.726 74 C HN 0.462 nan 8.230 nan 0.000 0.565 75 L N -0.664 120.426 121.223 -0.221 0.000 2.906 75 L HA 0.271 4.565 4.340 -0.076 0.000 0.255 75 L C 0.364 177.128 176.870 -0.177 0.000 1.166 75 L CA -0.036 54.705 54.840 -0.167 0.000 0.977 75 L CB -0.047 41.933 42.059 -0.131 0.000 1.313 75 L HN 0.257 nan 8.230 nan 0.000 0.549 76 L N 1.957 123.036 121.223 -0.239 0.000 2.615 76 L HA -0.013 4.282 4.340 -0.076 0.000 0.271 76 L C 0.032 176.837 176.870 -0.109 0.000 1.183 76 L CA 0.642 55.372 54.840 -0.184 0.000 0.933 76 L CB 0.030 41.964 42.059 -0.208 0.000 1.199 76 L HN 0.099 nan 8.230 nan 0.000 0.487 77 D N 3.934 124.291 120.400 -0.071 0.000 2.362 77 D HA 0.222 4.816 4.640 -0.076 0.000 0.247 77 D C 0.731 177.010 176.300 -0.035 0.000 1.050 77 D CA -0.628 53.343 54.000 -0.048 0.000 0.839 77 D CB 1.943 42.723 40.800 -0.034 0.000 1.283 77 D HN 0.478 nan 8.370 nan 0.000 0.477 78 I N -0.237 120.314 120.570 -0.031 0.000 3.251 78 I HA 0.115 4.240 4.170 -0.076 0.000 0.277 78 I C 0.274 176.382 176.117 -0.015 0.000 1.268 78 I CA 0.396 61.682 61.300 -0.024 0.000 1.449 78 I CB 0.173 38.158 38.000 -0.025 0.000 1.083 78 I HN 0.017 nan 8.210 nan 0.000 0.464 79 D N 0.897 121.290 120.400 -0.012 0.000 2.369 79 D HA 0.043 4.637 4.640 -0.076 0.000 0.211 79 D C 0.966 177.265 176.300 -0.001 0.000 1.077 79 D CA 0.369 54.365 54.000 -0.006 0.000 0.842 79 D CB 0.460 41.257 40.800 -0.006 0.000 0.947 79 D HN 0.235 nan 8.370 nan 0.000 0.509 80 S N 1.994 117.693 115.700 -0.001 0.000 3.455 80 S HA -0.016 4.409 4.470 -0.076 0.000 0.288 80 S C 0.239 174.846 174.600 0.012 0.000 1.231 80 S CA -0.520 57.684 58.200 0.007 0.000 1.031 80 S CB -0.271 62.933 63.200 0.007 0.000 1.570 80 S HN -0.107 nan 8.310 nan 0.000 0.519 81 E N 4.920 125.127 120.200 0.012 0.000 2.694 81 E HA 0.095 4.400 4.350 -0.076 0.000 0.250 81 E C -2.101 174.512 176.600 0.022 0.000 0.963 81 E CA -1.810 54.599 56.400 0.015 0.000 0.949 81 E CB -0.216 29.494 29.700 0.015 0.000 0.911 81 E HN 0.475 nan 8.360 nan 0.000 0.500 82 P HA 0.048 nan 4.420 nan 0.000 0.269 82 P C -0.498 176.823 177.300 0.034 0.000 1.215 82 P CA -0.112 63.005 63.100 0.029 0.000 0.780 82 P CB 0.688 32.398 31.700 0.015 0.000 0.898 83 V N 1.879 121.819 119.914 0.042 0.000 2.614 83 V HA 0.653 4.727 4.120 -0.076 0.000 0.281 83 V C -1.084 175.041 176.094 0.050 0.000 1.031 83 V CA 0.158 62.483 62.300 0.043 0.000 0.899 83 V CB 0.776 32.619 31.823 0.033 0.000 1.037 83 V HN 0.912 nan 8.190 nan 0.000 0.456 84 A N 4.758 127.619 122.820 0.068 0.000 2.290 84 A HA 0.664 4.938 4.320 -0.076 0.000 0.274 84 A C -0.251 177.403 177.584 0.116 0.000 0.892 84 A CA -0.075 52.006 52.037 0.074 0.000 0.688 84 A CB -0.364 18.668 19.000 0.053 0.000 0.951 84 A HN 2.309 nan 8.150 nan 0.000 0.344 85 A N 2.153 125.048 122.820 0.125 0.000 2.584 85 A HA 0.460 4.734 4.320 -0.076 0.000 0.239 85 A C 0.878 178.641 177.584 0.299 0.000 1.043 85 A CA 1.186 53.352 52.037 0.215 0.000 0.756 85 A CB -0.209 18.690 19.000 -0.169 0.000 0.963 85 A HN 2.002 nan 8.150 nan 0.000 0.511 86 R N 2.043 122.733 120.500 0.317 0.000 2.679 86 R HA 0.455 4.749 4.340 -0.076 0.000 0.269 86 R C 0.451 176.927 176.300 0.293 0.000 1.076 86 R CA 0.277 56.508 56.100 0.219 0.000 1.160 86 R CB 0.514 30.868 30.300 0.091 0.000 1.054 86 R HN 0.381 nan 8.270 nan 0.000 0.507 87 S N -0.102 115.698 115.700 0.166 0.000 2.566 87 S HA 0.031 4.455 4.470 -0.076 0.000 0.234 87 S C -0.128 174.464 174.600 -0.012 0.000 1.075 87 S CA 0.222 58.456 58.200 0.056 0.000 0.926 87 S CB 0.367 63.604 63.200 0.062 0.000 0.811 87 S HN 0.772 nan 8.310 nan 0.000 0.518 88 T N 3.937 118.509 114.554 0.030 0.000 2.793 88 T HA 0.211 4.515 4.350 -0.076 0.000 0.289 88 T C 0.164 174.877 174.700 0.022 0.000 0.956 88 T CA 0.037 62.148 62.100 0.019 0.000 1.177 88 T CB 0.320 69.205 68.868 0.028 0.000 0.897 88 T HN 0.118 nan 8.240 nan 0.000 0.533 89 S N 3.067 118.770 115.700 0.005 0.000 2.603 89 S HA 0.452 4.877 4.470 -0.076 0.000 0.268 89 S C 0.377 174.984 174.600 0.011 0.000 1.317 89 S CA -0.818 57.382 58.200 -0.001 0.000 1.012 89 S CB 0.598 63.793 63.200 -0.008 0.000 0.926 89 S HN 0.547 nan 8.310 nan 0.000 0.539 90 I N 1.906 122.476 120.570 0.000 0.000 2.404 90 I HA 0.398 4.522 4.170 -0.076 0.000 0.293 90 I C -0.656 175.472 176.117 0.019 0.000 0.992 90 I CA -0.475 60.837 61.300 0.020 0.000 1.149 90 I CB 1.111 39.130 38.000 0.031 0.000 1.315 90 I HN 0.432 nan 8.210 nan 0.000 0.446 91 I N 5.630 126.231 120.570 0.052 0.000 2.359 91 I HA 0.606 4.730 4.170 -0.076 0.000 0.294 91 I C 0.095 176.263 176.117 0.085 0.000 0.987 91 I CA -0.376 60.980 61.300 0.092 0.000 1.225 91 I CB 1.660 39.760 38.000 0.167 0.000 1.366 91 I HN 0.580 nan 8.210 nan 0.000 0.466 92 A N 4.107 126.978 122.820 0.086 0.000 2.356 92 A HA 0.678 4.952 4.320 -0.076 0.000 0.310 92 A C -0.297 177.349 177.584 0.104 0.000 1.075 92 A CA -0.527 51.559 52.037 0.082 0.000 0.746 92 A CB 1.104 20.139 19.000 0.059 0.000 1.221 92 A HN 0.635 nan 8.150 nan 0.000 0.443 93 T N 3.791 118.412 114.554 0.112 0.000 2.832 93 T HA 0.343 4.648 4.350 -0.076 0.000 0.296 93 T C 0.422 175.193 174.700 0.118 0.000 0.968 93 T CA 0.006 62.185 62.100 0.132 0.000 1.107 93 T CB 0.051 69.002 68.868 0.139 0.000 0.916 93 T HN 0.395 nan 8.240 nan 0.000 0.517 94 I N 3.205 123.855 120.570 0.132 0.000 2.474 94 I HA 0.597 4.721 4.170 -0.076 0.000 0.287 94 I C 1.002 177.212 176.117 0.154 0.000 1.048 94 I CA 0.109 61.481 61.300 0.120 0.000 1.383 94 I CB 0.499 38.565 38.000 0.111 0.000 1.412 94 I HN 0.841 nan 8.210 nan 0.000 0.531 95 G N 6.320 115.195 108.800 0.124 0.000 2.548 95 G HA2 0.425 4.339 3.960 -0.076 0.000 0.301 95 G HA3 0.425 4.339 3.960 -0.076 0.000 0.301 95 G C -2.685 172.280 174.900 0.108 0.000 1.349 95 G CA -0.415 44.774 45.100 0.148 0.000 0.792 95 G HN 0.252 nan 8.290 nan 0.000 0.481 96 P HA -0.041 nan 4.420 nan 0.000 0.217 96 P C 1.746 179.064 177.300 0.030 0.000 1.148 96 P CA 2.072 65.212 63.100 0.067 0.000 0.828 96 P CB 0.164 31.884 31.700 0.033 0.000 0.783 97 A N -0.851 121.982 122.820 0.021 0.000 2.235 97 A HA 0.112 4.387 4.320 -0.076 0.000 0.208 97 A C 1.134 178.723 177.584 0.010 0.000 1.172 97 A CA 1.246 53.284 52.037 0.003 0.000 0.786 97 A CB -0.776 18.223 19.000 -0.003 0.000 0.804 97 A HN 0.288 nan 8.150 nan 0.000 0.479 98 S N -2.687 113.025 115.700 0.022 0.000 2.762 98 S HA 0.239 4.663 4.470 -0.076 0.000 0.217 98 S C 0.315 174.927 174.600 0.020 0.000 0.752 98 S CA -0.240 57.975 58.200 0.024 0.000 1.029 98 S CB -0.633 62.590 63.200 0.037 0.000 1.502 98 S HN 0.400 nan 8.310 nan 0.000 0.510 99 R N 1.954 122.457 120.500 0.005 0.000 2.334 99 R HA 0.258 4.552 4.340 -0.076 0.000 0.212 99 R C 0.586 176.871 176.300 -0.024 0.000 0.897 99 R CA 0.775 56.860 56.100 -0.024 0.000 1.056 99 R CB 0.457 30.719 30.300 -0.063 0.000 1.046 99 R HN 0.559 nan 8.270 nan 0.000 0.513 100 S N -0.469 115.226 115.700 -0.009 0.000 2.505 100 S HA 0.057 4.482 4.470 -0.076 0.000 0.276 100 S C 1.548 176.149 174.600 0.002 0.000 1.274 100 S CA -0.738 57.457 58.200 -0.008 0.000 1.053 100 S CB 1.660 64.857 63.200 -0.005 0.000 0.919 100 S HN -0.042 nan 8.310 nan 0.000 0.490 101 V N 3.258 123.172 119.914 0.000 0.000 2.252 101 V HA -0.235 3.840 4.120 -0.076 0.000 0.255 101 V C 2.725 178.827 176.094 0.014 0.000 1.071 101 V CA 2.460 64.765 62.300 0.009 0.000 1.050 101 V CB -0.875 30.949 31.823 0.001 0.000 0.654 101 V HN 0.869 nan 8.190 nan 0.000 0.448 102 E N -0.447 119.756 120.200 0.005 0.000 2.077 102 E HA -0.229 4.076 4.350 -0.076 0.000 0.193 102 E C 2.279 178.892 176.600 0.022 0.000 0.989 102 E CA 1.427 57.831 56.400 0.007 0.000 0.800 102 E CB -0.409 29.290 29.700 -0.001 0.000 0.746 102 E HN 0.553 nan 8.360 nan 0.000 0.452 103 R N 0.292 120.804 120.500 0.019 0.000 2.096 103 R HA -0.112 4.182 4.340 -0.076 0.000 0.235 103 R C 2.203 178.526 176.300 0.039 0.000 1.127 103 R CA 0.754 56.869 56.100 0.025 0.000 0.968 103 R CB -0.271 30.038 30.300 0.016 0.000 0.861 103 R HN 0.064 nan 8.270 nan 0.000 0.440 104 L N 1.178 122.426 121.223 0.042 0.000 2.017 104 L HA -0.146 4.148 4.340 -0.076 0.000 0.208 104 L C 1.922 178.847 176.870 0.091 0.000 1.073 104 L CA 1.865 56.739 54.840 0.056 0.000 0.745 104 L CB -0.957 41.134 42.059 0.053 0.000 0.894 104 L HN 0.206 nan 8.230 nan 0.000 0.432 105 K N -0.456 120.013 120.400 0.115 0.000 2.044 105 K HA -0.240 4.034 4.320 -0.076 0.000 0.210 105 K C 1.938 178.646 176.600 0.180 0.000 1.049 105 K CA 1.704 58.114 56.287 0.206 0.000 0.927 105 K CB -0.218 32.347 32.500 0.108 0.000 0.713 105 K HN 0.407 nan 8.250 nan 0.000 0.443 106 E N 0.595 120.856 120.200 0.101 0.000 2.070 106 E HA -0.197 4.108 4.350 -0.076 0.000 0.197 106 E C 2.067 178.701 176.600 0.056 0.000 1.004 106 E CA 1.539 57.985 56.400 0.076 0.000 0.805 106 E CB -0.084 29.647 29.700 0.052 0.000 0.744 106 E HN 0.298 nan 8.360 nan 0.000 0.451 107 M N 0.194 119.822 119.600 0.047 0.000 2.296 107 M HA -0.131 4.303 4.480 -0.076 0.000 0.265 107 M C 2.126 178.421 176.300 -0.008 0.000 1.064 107 M CA 0.975 56.289 55.300 0.024 0.000 1.109 107 M CB -0.052 32.564 32.600 0.028 0.000 1.396 107 M HN 0.155 nan 8.290 nan 0.000 0.430 108 I N 0.102 120.670 120.570 -0.004 0.000 2.193 108 I HA -0.268 3.856 4.170 -0.076 0.000 0.240 108 I C 2.132 178.170 176.117 -0.132 0.000 1.084 108 I CA 1.372 62.617 61.300 -0.091 0.000 1.365 108 I CB -0.589 37.342 38.000 -0.116 0.000 1.064 108 I HN 0.261 nan 8.210 nan 0.000 0.410 109 K N 1.223 121.586 120.400 -0.062 0.000 2.113 109 K HA -0.191 4.083 4.320 -0.076 0.000 0.208 109 K C 2.083 178.627 176.600 -0.094 0.000 1.047 109 K CA 1.694 57.943 56.287 -0.064 0.000 0.928 109 K CB -0.287 32.238 32.500 0.042 0.000 0.716 109 K HN 0.347 nan 8.250 nan 0.000 0.446 110 A N 0.014 122.791 122.820 -0.071 0.000 2.067 110 A HA 0.125 4.399 4.320 -0.076 0.000 0.217 110 A C 1.548 179.035 177.584 -0.161 0.000 1.156 110 A CA 1.252 53.232 52.037 -0.095 0.000 0.683 110 A CB 0.006 18.989 19.000 -0.028 0.000 0.808 110 A HN 0.446 nan 8.150 nan 0.000 0.455 111 G N -1.916 106.805 108.800 -0.131 0.000 2.234 111 G HA2 -0.107 3.807 3.960 -0.076 0.000 0.153 111 G HA3 -0.107 3.807 3.960 -0.076 0.000 0.153 111 G C 0.184 175.043 174.900 -0.069 0.000 1.013 111 G CA -0.019 45.007 45.100 -0.124 0.000 0.712 111 G HN 0.543 nan 8.290 nan 0.000 0.491 112 M N 0.998 120.558 119.600 -0.066 0.000 2.251 112 M HA 0.307 4.742 4.480 -0.076 0.000 0.343 112 M C 1.003 177.226 176.300 -0.129 0.000 1.245 112 M CA 1.279 56.542 55.300 -0.061 0.000 1.061 112 M CB 0.179 32.756 32.600 -0.038 0.000 1.723 112 M HN 0.234 nan 8.290 nan 0.000 0.449 113 N N 4.145 122.745 118.700 -0.166 0.000 2.382 113 N HA 0.346 5.040 4.740 -0.076 0.000 0.200 113 N C -0.636 174.712 175.510 -0.270 0.000 1.122 113 N CA -0.079 52.755 53.050 -0.360 0.000 0.870 113 N CB 0.612 38.700 38.487 -0.666 0.000 1.176 113 N HN 0.489 nan 8.380 nan 0.000 0.474 114 I N 0.690 121.194 120.570 -0.110 0.000 2.569 114 I HA 0.593 4.718 4.170 -0.076 0.000 0.296 114 I C -0.949 175.175 176.117 0.012 0.000 1.028 114 I CA -1.278 60.006 61.300 -0.027 0.000 1.082 114 I CB 2.066 40.096 38.000 0.049 0.000 1.264 114 I HN -0.058 nan 8.210 nan 0.000 0.429 115 A N 5.987 128.815 122.820 0.014 0.000 2.303 115 A HA 0.621 4.895 4.320 -0.076 0.000 0.320 115 A C -0.459 177.157 177.584 0.053 0.000 1.192 115 A CA -0.575 51.486 52.037 0.041 0.000 0.821 115 A CB 0.904 19.925 19.000 0.036 0.000 1.188 115 A HN 0.790 nan 8.150 nan 0.000 0.492 116 R N 3.113 123.677 120.500 0.107 0.000 2.294 116 R HA 0.572 4.867 4.340 -0.076 0.000 0.319 116 R C -1.373 175.022 176.300 0.158 0.000 0.984 116 R CA -0.486 55.698 56.100 0.140 0.000 0.861 116 R CB 0.633 31.085 30.300 0.254 0.000 1.104 116 R HN 0.740 nan 8.270 nan 0.000 0.451 117 L N 4.228 125.542 121.223 0.153 0.000 2.265 117 L HA 0.281 4.576 4.340 -0.076 0.000 0.289 117 L C -0.043 176.965 176.870 0.229 0.000 1.033 117 L CA -0.814 54.146 54.840 0.201 0.000 0.814 117 L CB 1.270 43.441 42.059 0.187 0.000 1.203 117 L HN 0.544 nan 8.230 nan 0.000 0.423 118 N N 2.969 121.826 118.700 0.261 0.000 2.521 118 N HA 0.108 4.802 4.740 -0.076 0.000 0.236 118 N C 0.344 175.995 175.510 0.235 0.000 1.067 118 N CA -0.244 52.965 53.050 0.264 0.000 0.939 118 N CB 0.365 39.012 38.487 0.267 0.000 1.201 118 N HN 0.327 nan 8.380 nan 0.000 0.511 119 F N 1.310 121.247 119.950 -0.022 0.000 2.773 119 F HA 0.001 4.482 4.527 -0.077 0.000 0.299 119 F C 2.100 177.907 175.800 0.011 0.000 1.204 119 F CA 0.349 58.331 58.000 -0.029 0.000 1.454 119 F CB -0.152 38.794 39.000 -0.089 0.000 1.117 119 F HN 0.448 nan 8.300 nan 0.000 0.590 120 S N -1.615 114.126 115.700 0.069 0.000 2.507 120 S HA -0.069 4.355 4.470 -0.076 0.000 0.235 120 S C 0.331 174.649 174.600 -0.470 0.000 0.988 120 S CA 0.736 58.813 58.200 -0.204 0.000 0.944 120 S CB -0.312 62.691 63.200 -0.327 0.000 0.762 120 S HN 0.283 nan 8.310 nan 0.000 0.526 121 H N -0.823 118.273 119.070 0.043 0.000 2.930 121 H HA 0.495 5.005 4.556 -0.076 0.000 0.371 121 H C 0.398 175.627 175.328 -0.165 0.000 1.169 121 H CA -0.043 55.969 56.048 -0.059 0.000 1.157 121 H CB 1.256 30.976 29.762 -0.070 0.000 1.789 121 H HN 0.284 nan 8.280 nan 0.000 0.547 122 G N 1.249 109.933 108.800 -0.193 0.000 2.785 122 G HA2 -0.171 3.743 3.960 -0.076 0.000 0.685 122 G HA3 -0.171 3.743 3.960 -0.076 0.000 0.685 122 G C 0.144 174.866 174.900 -0.297 0.000 1.480 122 G CA -0.062 44.743 45.100 -0.492 0.000 0.915 122 G HN 0.871 nan 8.290 nan 0.000 0.576 123 S N -0.081 115.475 115.700 -0.240 0.000 2.661 123 S HA 0.524 4.948 4.470 -0.076 0.000 0.265 123 S C 1.334 175.909 174.600 -0.041 0.000 1.225 123 S CA 0.525 58.651 58.200 -0.122 0.000 0.986 123 S CB 1.090 64.250 63.200 -0.067 0.000 1.008 123 S HN 0.797 nan 8.310 nan 0.000 0.565 124 H N 0.915 119.911 119.070 -0.124 0.000 2.319 124 H HA -0.007 4.503 4.556 -0.076 0.000 0.299 124 H C 2.005 177.287 175.328 -0.076 0.000 1.092 124 H CA 2.282 58.192 56.048 -0.231 0.000 1.302 124 H CB -0.692 29.023 29.762 -0.078 0.000 1.373 124 H HN 0.740 nan 8.280 nan 0.000 0.497 125 E N -0.247 120.051 120.200 0.164 0.000 2.160 125 E HA -0.190 4.115 4.350 -0.076 0.000 0.195 125 E C 2.071 178.709 176.600 0.063 0.000 0.991 125 E CA 0.992 57.476 56.400 0.139 0.000 0.810 125 E CB -0.525 29.242 29.700 0.112 0.000 0.742 125 E HN 0.605 nan 8.360 nan 0.000 0.466 126 Y N 0.172 120.385 120.300 -0.144 0.000 2.293 126 Y HA -0.195 4.309 4.550 -0.076 0.000 0.291 126 Y C 1.929 177.653 175.900 -0.293 0.000 1.137 126 Y CA 1.581 59.532 58.100 -0.248 0.000 1.202 126 Y CB 0.118 38.352 38.460 -0.377 0.000 0.990 126 Y HN 0.163 nan 8.280 nan 0.000 0.537 127 H N -0.834 118.182 119.070 -0.091 0.000 2.431 127 H HA 0.171 4.681 4.556 -0.076 0.000 0.295 127 H C 2.365 177.693 175.328 -0.001 0.000 1.038 127 H CA 0.887 56.866 56.048 -0.115 0.000 1.360 127 H CB -0.480 29.171 29.762 -0.185 0.000 1.433 127 H HN 0.472 nan 8.280 nan 0.000 0.536 128 A N 1.374 124.314 122.820 0.199 0.000 1.978 128 A HA -0.202 4.072 4.320 -0.076 0.000 0.220 128 A C 2.265 179.875 177.584 0.044 0.000 1.170 128 A CA 1.686 53.799 52.037 0.127 0.000 0.636 128 A CB -0.377 18.727 19.000 0.173 0.000 0.810 128 A HN 0.434 nan 8.150 nan 0.000 0.448 129 E N -0.338 119.838 120.200 -0.040 0.000 2.072 129 E HA -0.108 4.197 4.350 -0.076 0.000 0.191 129 E C 2.241 178.776 176.600 -0.108 0.000 0.985 129 E CA 1.280 57.620 56.400 -0.098 0.000 0.801 129 E CB -0.088 29.489 29.700 -0.206 0.000 0.750 129 E HN 0.614 nan 8.360 nan 0.000 0.452 130 S N 0.463 116.075 115.700 -0.146 0.000 2.406 130 S HA -0.064 4.360 4.470 -0.076 0.000 0.228 130 S C 1.943 176.549 174.600 0.010 0.000 1.020 130 S CA 0.624 58.771 58.200 -0.088 0.000 0.965 130 S CB -0.007 63.158 63.200 -0.060 0.000 0.798 130 S HN 0.186 nan 8.310 nan 0.000 0.488 131 I N 1.542 122.141 120.570 0.048 0.000 2.277 131 I HA -0.088 4.037 4.170 -0.076 0.000 0.243 131 I C 2.681 178.832 176.117 0.056 0.000 1.094 131 I CA 0.830 62.172 61.300 0.069 0.000 1.393 131 I CB -0.487 37.566 38.000 0.089 0.000 1.078 131 I HN 0.234 nan 8.210 nan 0.000 0.417 132 A N 0.917 123.766 122.820 0.048 0.000 1.958 132 A HA -0.293 3.981 4.320 -0.076 0.000 0.221 132 A C 2.000 179.604 177.584 0.033 0.000 1.178 132 A CA 2.509 54.573 52.037 0.045 0.000 0.642 132 A CB -1.089 17.933 19.000 0.036 0.000 0.816 132 A HN 0.555 nan 8.150 nan 0.000 0.453 133 N N -0.811 117.899 118.700 0.017 0.000 2.182 133 N HA -0.034 4.660 4.740 -0.076 0.000 0.186 133 N C 1.678 177.208 175.510 0.034 0.000 1.036 133 N CA 0.985 54.043 53.050 0.014 0.000 0.850 133 N CB -0.193 38.288 38.487 -0.009 0.000 1.010 133 N HN 0.193 nan 8.380 nan 0.000 0.432 134 V N 2.105 122.042 119.914 0.038 0.000 2.233 134 V HA -0.345 3.729 4.120 -0.076 0.000 0.252 134 V C 2.290 178.423 176.094 0.066 0.000 1.063 134 V CA 1.831 64.162 62.300 0.051 0.000 1.032 134 V CB -0.561 31.291 31.823 0.049 0.000 0.645 134 V HN 0.301 nan 8.190 nan 0.000 0.446 135 R N -0.662 119.878 120.500 0.067 0.000 2.113 135 R HA -0.281 4.014 4.340 -0.076 0.000 0.244 135 R C 2.396 178.749 176.300 0.088 0.000 1.142 135 R CA 2.270 58.419 56.100 0.082 0.000 0.953 135 R CB -0.419 29.926 30.300 0.075 0.000 0.860 135 R HN 0.706 nan 8.270 nan 0.000 0.438 136 E N 0.124 120.364 120.200 0.066 0.000 2.051 136 E HA -0.185 4.119 4.350 -0.076 0.000 0.192 136 E C 1.966 178.606 176.600 0.067 0.000 0.991 136 E CA 1.135 57.569 56.400 0.057 0.000 0.799 136 E CB -0.048 29.672 29.700 0.033 0.000 0.748 136 E HN 0.392 nan 8.360 nan 0.000 0.449 137 A N 0.524 123.390 122.820 0.077 0.000 1.883 137 A HA -0.158 4.116 4.320 -0.076 0.000 0.217 137 A C 2.413 180.129 177.584 0.221 0.000 1.186 137 A CA 1.626 53.728 52.037 0.109 0.000 0.624 137 A CB -0.796 18.273 19.000 0.115 0.000 0.822 137 A HN 0.228 nan 8.150 nan 0.000 0.444 138 V N 0.567 120.604 119.914 0.205 0.000 2.237 138 V HA -0.214 3.860 4.120 -0.076 0.000 0.245 138 V C 2.283 178.589 176.094 0.352 0.000 1.046 138 V CA 2.079 64.523 62.300 0.241 0.000 1.007 138 V CB -0.833 31.053 31.823 0.106 0.000 0.638 138 V HN 0.540 nan 8.190 nan 0.000 0.445 139 E N 0.807 121.166 120.200 0.264 0.000 2.463 139 E HA -0.125 4.179 4.350 -0.076 0.000 0.201 139 E C 2.298 179.022 176.600 0.208 0.000 1.045 139 E CA 1.182 57.751 56.400 0.282 0.000 0.872 139 E CB -0.470 29.336 29.700 0.176 0.000 0.797 139 E HN 0.785 nan 8.360 nan 0.000 0.538 140 S N -0.519 115.255 115.700 0.123 0.000 2.515 140 S HA -0.042 4.382 4.470 -0.076 0.000 0.231 140 S C 1.315 175.807 174.600 -0.179 0.000 0.987 140 S CA 0.189 58.328 58.200 -0.102 0.000 0.936 140 S CB -0.338 62.697 63.200 -0.276 0.000 0.766 140 S HN 0.143 nan 8.310 nan 0.000 0.528 141 F N 1.022 121.044 119.950 0.120 0.000 2.664 141 F HA 0.577 5.058 4.527 -0.076 0.000 0.303 141 F C 2.081 178.022 175.800 0.236 0.000 1.092 141 F CA -0.186 57.897 58.000 0.139 0.000 1.305 141 F CB -0.097 38.965 39.000 0.104 0.000 1.054 141 F HN 0.272 nan 8.300 nan 0.000 0.565 142 A N 0.337 123.396 122.820 0.399 0.000 2.239 142 A HA 0.121 4.396 4.320 -0.076 0.000 0.209 142 A C 2.412 180.071 177.584 0.126 0.000 1.171 142 A CA 1.015 53.209 52.037 0.261 0.000 0.768 142 A CB -1.265 17.794 19.000 0.098 0.000 0.790 142 A HN 0.388 nan 8.150 nan 0.000 0.478 143 G N -1.348 107.533 108.800 0.136 0.000 2.653 143 G HA2 0.137 4.052 3.960 -0.076 0.000 0.212 143 G HA3 0.137 4.052 3.960 -0.076 0.000 0.212 143 G C 0.455 175.408 174.900 0.088 0.000 1.138 143 G CA 0.997 46.145 45.100 0.081 0.000 0.782 143 G HN 0.421 nan 8.290 nan 0.000 0.535 144 S N -0.507 115.271 115.700 0.130 0.000 2.548 144 S HA 0.356 4.780 4.470 -0.076 0.000 0.168 144 S C -2.029 172.667 174.600 0.161 0.000 1.068 144 S CA -0.658 57.618 58.200 0.127 0.000 1.129 144 S CB 1.714 64.995 63.200 0.134 0.000 1.435 144 S HN -0.082 nan 8.310 nan 0.000 0.410 145 P HA -0.061 nan 4.420 nan 0.000 0.218 145 P C 1.161 178.617 177.300 0.259 0.000 1.146 145 P CA 0.891 64.098 63.100 0.179 0.000 0.813 145 P CB 0.068 31.870 31.700 0.170 0.000 0.778 146 L N -1.991 119.336 121.223 0.172 0.000 2.376 146 L HA -0.028 4.266 4.340 -0.076 0.000 0.219 146 L C 2.138 179.033 176.870 0.042 0.000 1.133 146 L CA 1.207 56.073 54.840 0.044 0.000 0.816 146 L CB -0.539 41.514 42.059 -0.010 0.000 0.933 146 L HN 0.039 nan 8.230 nan 0.000 0.449 147 S N -1.960 113.809 115.700 0.114 0.000 2.549 147 S HA 0.059 4.483 4.470 -0.076 0.000 0.225 147 S C 0.493 175.169 174.600 0.127 0.000 1.039 147 S CA -0.600 57.649 58.200 0.082 0.000 0.942 147 S CB 0.156 63.396 63.200 0.067 0.000 0.881 147 S HN 0.321 nan 8.310 nan 0.000 0.503 148 Y N 3.996 124.338 120.300 0.070 0.000 2.802 148 Y HA 0.139 4.643 4.550 -0.076 0.000 0.333 148 Y C 0.037 175.965 175.900 0.045 0.000 1.244 148 Y CA 0.382 58.526 58.100 0.074 0.000 1.558 148 Y CB 0.211 38.745 38.460 0.123 0.000 1.233 148 Y HN 0.068 nan 8.280 nan 0.000 0.547 149 R N 8.373 128.602 120.500 -0.451 0.000 2.215 149 R HA 0.332 4.626 4.340 -0.076 0.000 0.336 149 R C -2.371 173.577 176.300 -0.586 0.000 0.996 149 R CA -1.787 54.100 56.100 -0.354 0.000 0.847 149 R CB 0.717 30.851 30.300 -0.277 0.000 1.127 149 R HN 0.513 nan 8.270 nan 0.000 0.465 150 P HA 0.105 nan 4.420 nan 0.000 0.273 150 P C -0.859 176.417 177.300 -0.039 0.000 1.250 150 P CA -0.377 62.618 63.100 -0.174 0.000 0.793 150 P CB 0.723 32.512 31.700 0.147 0.000 1.011 151 V N 0.022 119.934 119.914 -0.002 0.000 2.711 151 V HA 0.554 4.628 4.120 -0.076 0.000 0.304 151 V C -0.042 176.074 176.094 0.038 0.000 1.097 151 V CA -0.870 61.415 62.300 -0.026 0.000 0.906 151 V CB 1.661 33.444 31.823 -0.066 0.000 1.015 151 V HN 0.725 nan 8.190 nan 0.000 0.427 152 A N 5.482 128.329 122.820 0.045 0.000 2.313 152 A HA 0.837 5.111 4.320 -0.076 0.000 0.261 152 A C -0.415 177.173 177.584 0.006 0.000 1.090 152 A CA -0.304 51.765 52.037 0.053 0.000 0.807 152 A CB 0.415 19.454 19.000 0.065 0.000 1.055 152 A HN 0.750 nan 8.150 nan 0.000 0.492 153 I N 0.969 121.532 120.570 -0.011 0.000 2.410 153 I HA 0.455 4.579 4.170 -0.076 0.000 0.286 153 I C 0.201 176.252 176.117 -0.109 0.000 1.009 153 I CA -0.213 61.069 61.300 -0.030 0.000 1.111 153 I CB 1.654 39.658 38.000 0.007 0.000 1.262 153 I HN 0.661 nan 8.210 nan 0.000 0.443 154 A N 7.620 130.326 122.820 -0.190 0.000 2.258 154 A HA 0.567 4.841 4.320 -0.076 0.000 0.316 154 A C -0.740 176.660 177.584 -0.307 0.000 1.279 154 A CA -0.474 51.301 52.037 -0.436 0.000 0.876 154 A CB 0.913 19.329 19.000 -0.974 0.000 1.170 154 A HN 0.781 nan 8.150 nan 0.000 0.520 155 L N 3.019 124.088 121.223 -0.257 0.000 2.313 155 L HA 0.279 4.573 4.340 -0.076 0.000 0.282 155 L C -0.519 176.284 176.870 -0.112 0.000 1.092 155 L CA -0.344 54.397 54.840 -0.166 0.000 0.831 155 L CB 0.582 42.486 42.059 -0.258 0.000 1.159 155 L HN 0.684 nan 8.230 nan 0.000 0.442 156 D N 3.976 124.410 120.400 0.057 0.000 2.329 156 D HA 0.134 4.729 4.640 -0.076 0.000 0.232 156 D C -0.381 176.000 176.300 0.134 0.000 1.088 156 D CA -0.229 53.875 54.000 0.174 0.000 0.835 156 D CB 1.490 42.465 40.800 0.291 0.000 1.078 156 D HN 0.438 nan 8.370 nan 0.000 0.495 157 T N 2.936 117.542 114.554 0.087 0.000 2.926 157 T HA 0.008 4.312 4.350 -0.076 0.000 0.307 157 T C 1.382 176.162 174.700 0.134 0.000 1.059 157 T CA -0.081 62.058 62.100 0.065 0.000 1.122 157 T CB 1.260 70.153 68.868 0.041 0.000 0.972 157 T HN 0.438 nan 8.240 nan 0.000 0.545 158 K N 2.371 122.856 120.400 0.142 0.000 2.031 158 K HA 0.096 4.371 4.320 -0.076 0.000 0.205 158 K C 1.202 177.892 176.600 0.151 0.000 1.049 158 K CA 1.114 57.484 56.287 0.137 0.000 0.939 158 K CB -0.697 31.872 32.500 0.114 0.000 0.717 158 K HN 0.914 nan 8.250 nan 0.000 0.438 159 G N 0.610 109.484 108.800 0.123 0.000 2.682 159 G HA2 -0.225 3.690 3.960 -0.076 0.000 0.256 159 G HA3 -0.225 3.690 3.960 -0.076 0.000 0.256 159 G C -2.313 172.594 174.900 0.011 0.000 1.333 159 G CA -0.115 45.058 45.100 0.121 0.000 0.904 159 G HN 0.309 nan 8.290 nan 0.000 0.569 160 P HA 0.233 nan 4.420 nan 0.000 0.225 160 P C 0.255 177.279 177.300 -0.461 0.000 1.768 160 P CA 0.207 63.143 63.100 -0.272 0.000 0.943 160 P CB -0.210 31.303 31.700 -0.312 0.000 1.936 161 E N 0.718 120.746 120.200 -0.286 0.000 2.392 161 E HA 0.329 4.634 4.350 -0.076 0.000 0.256 161 E C 0.193 176.664 176.600 -0.216 0.000 1.145 161 E CA -0.387 55.859 56.400 -0.256 0.000 0.929 161 E CB 0.699 30.360 29.700 -0.064 0.000 0.998 161 E HN 0.261 nan 8.360 nan 0.000 0.442 162 I N 1.241 121.707 120.570 -0.174 0.000 2.498 162 I HA 0.416 4.540 4.170 -0.076 0.000 0.290 162 I C -0.156 175.937 176.117 -0.039 0.000 1.032 162 I CA -0.559 60.673 61.300 -0.113 0.000 1.073 162 I CB 1.787 39.694 38.000 -0.155 0.000 1.251 162 I HN 0.295 nan 8.210 nan 0.000 0.426 163 R N 2.113 122.608 120.500 -0.007 0.000 2.888 163 R HA 0.647 4.941 4.340 -0.076 0.000 0.264 163 R C -0.392 175.944 176.300 0.060 0.000 1.045 163 R CA -0.680 55.444 56.100 0.039 0.000 0.962 163 R CB 2.508 32.846 30.300 0.064 0.000 1.210 163 R HN 0.741 nan 8.270 nan 0.000 0.479 176 E N 3.181 123.391 120.200 0.016 0.000 2.179 176 E HA 0.612 4.917 4.350 -0.076 0.000 0.275 176 E C -1.457 175.153 176.600 0.016 0.000 0.945 176 E CA -0.662 55.748 56.400 0.017 0.000 0.792 176 E CB 1.539 31.248 29.700 0.014 0.000 1.125 176 E HN 0.612 nan 8.360 nan 0.000 0.397 177 L N 4.427 125.660 121.223 0.017 0.000 2.264 177 L HA 0.331 4.626 4.340 -0.076 0.000 0.289 177 L C -0.363 176.513 176.870 0.010 0.000 1.044 177 L CA -0.908 53.941 54.840 0.014 0.000 0.807 177 L CB 1.315 43.383 42.059 0.015 0.000 1.192 177 L HN 0.337 nan 8.230 nan 0.000 0.425 178 V N 3.230 123.149 119.914 0.007 0.000 2.509 178 V HA 0.155 4.229 4.120 -0.076 0.000 0.284 178 V C 0.451 176.546 176.094 0.002 0.000 1.047 178 V CA -0.875 61.428 62.300 0.005 0.000 0.952 178 V CB 1.418 33.244 31.823 0.005 0.000 0.988 178 V HN 0.679 nan 8.190 nan 0.000 0.469 179 K N 3.103 123.504 120.400 0.001 0.000 2.453 179 K HA 0.341 4.615 4.320 -0.076 0.000 0.280 179 K C 1.174 177.773 176.600 -0.003 0.000 1.045 179 K CA 1.127 57.413 56.287 -0.002 0.000 1.059 179 K CB -0.160 32.340 32.500 0.000 0.000 0.901 179 K HN 1.084 nan 8.250 nan 0.000 0.475 180 G N 2.279 111.075 108.800 -0.007 0.000 2.254 180 G HA2 -0.308 3.606 3.960 -0.076 0.000 0.225 180 G HA3 -0.308 3.606 3.960 -0.076 0.000 0.225 180 G C 0.038 174.934 174.900 -0.007 0.000 1.003 180 G CA 0.188 45.284 45.100 -0.007 0.000 0.622 180 G HN 0.898 nan 8.290 nan 0.000 0.507 181 S N 0.236 115.933 115.700 -0.005 0.000 2.614 181 S HA 0.669 5.093 4.470 -0.076 0.000 0.265 181 S C 0.009 174.606 174.600 -0.006 0.000 1.303 181 S CA -0.040 58.158 58.200 -0.003 0.000 1.000 181 S CB 1.764 64.964 63.200 -0.000 0.000 0.935 181 S HN 0.408 nan 8.310 nan 0.000 0.551 182 Q N 0.229 120.027 119.800 -0.004 0.000 2.288 182 Q HA 0.623 4.918 4.340 -0.076 0.000 0.254 182 Q C -1.103 174.897 176.000 -0.001 0.000 0.932 182 Q CA -0.182 55.618 55.803 -0.004 0.000 0.902 182 Q CB 1.518 30.254 28.738 -0.003 0.000 1.203 182 Q HN 0.584 nan 8.270 nan 0.000 0.415 183 V N 3.727 123.639 119.914 -0.002 0.000 2.577 183 V HA 0.345 4.419 4.120 -0.076 0.000 0.303 183 V C -1.273 174.823 176.094 0.004 0.000 1.042 183 V CA -0.908 61.395 62.300 0.004 0.000 0.872 183 V CB 1.870 33.695 31.823 0.004 0.000 0.998 183 V HN 0.610 nan 8.190 nan 0.000 0.423 184 L N 6.922 128.153 121.223 0.013 0.000 2.292 184 L HA 0.612 4.906 4.340 -0.076 0.000 0.284 184 L C -0.204 176.677 176.870 0.019 0.000 1.065 184 L CA 0.341 55.189 54.840 0.013 0.000 0.806 184 L CB 1.602 43.673 42.059 0.019 0.000 1.175 184 L HN 0.436 nan 8.230 nan 0.000 0.431 185 V N 4.502 124.417 119.914 0.002 0.000 2.567 185 V HA 0.678 4.753 4.120 -0.076 0.000 0.289 185 V C 0.402 176.484 176.094 -0.020 0.000 1.049 185 V CA -0.116 62.176 62.300 -0.013 0.000 0.969 185 V CB 1.474 33.275 31.823 -0.037 0.000 0.995 185 V HN 1.014 nan 8.190 nan 0.000 0.471 198 N N 0.684 119.396 118.700 0.021 0.000 2.194 198 N HA 0.248 4.942 4.740 -0.076 0.000 0.231 198 N C -0.994 174.532 175.510 0.026 0.000 1.247 198 N CA 0.714 53.776 53.050 0.019 0.000 0.884 198 N CB 1.409 39.905 38.487 0.014 0.000 1.146 198 N HN 0.364 nan 8.380 nan 0.000 0.516 199 T N 0.588 115.164 114.554 0.037 0.000 2.937 199 T HA 0.432 4.736 4.350 -0.076 0.000 0.297 199 T C -0.372 174.372 174.700 0.074 0.000 0.991 199 T CA -0.664 61.468 62.100 0.053 0.000 0.990 199 T CB 2.171 71.072 68.868 0.055 0.000 0.991 199 T HN -0.040 nan 8.240 nan 0.000 0.440 200 V N 1.188 121.153 119.914 0.085 0.000 2.588 200 V HA 0.850 4.924 4.120 -0.076 0.000 0.304 200 V C -1.184 175.009 176.094 0.165 0.000 1.042 200 V CA -1.157 61.214 62.300 0.118 0.000 0.877 200 V CB 1.683 33.554 31.823 0.081 0.000 0.996 200 V HN 0.970 nan 8.190 nan 0.000 0.425 201 W N 4.614 125.921 121.300 0.012 0.000 2.512 201 W HA 0.789 5.403 4.660 -0.076 0.000 0.335 201 W C -1.187 175.344 176.519 0.020 0.000 1.088 201 W CA -0.691 56.661 57.345 0.012 0.000 1.236 201 W CB 1.796 31.260 29.460 0.007 0.000 1.307 201 W HN 0.714 nan 8.180 nan 0.000 0.567 202 V N 5.533 124.967 119.914 -0.801 0.000 2.962 202 V HA 0.250 4.325 4.120 -0.076 0.000 0.313 202 V C -0.202 175.109 176.094 -1.304 0.000 1.099 202 V CA -0.590 61.293 62.300 -0.695 0.000 0.971 202 V CB 2.253 33.883 31.823 -0.322 0.000 1.028 202 V HN 0.654 nan 8.190 nan 0.000 0.430 203 D N 2.396 122.393 120.400 -0.672 0.000 2.358 203 D HA 0.032 4.626 4.640 -0.076 0.000 0.224 203 D C -0.322 175.889 176.300 -0.148 0.000 1.123 203 D CA 0.097 53.835 54.000 -0.437 0.000 0.833 203 D CB -0.102 40.692 40.800 -0.009 0.000 0.946 203 D HN 0.349 nan 8.370 nan 0.000 0.505 204 Y N 1.052 121.166 120.300 -0.310 0.000 2.712 204 Y HA 0.383 4.888 4.550 -0.076 0.000 0.328 204 Y C -2.010 173.763 175.900 -0.211 0.000 0.995 204 Y CA -2.749 55.229 58.100 -0.203 0.000 1.283 204 Y CB 1.725 40.089 38.460 -0.160 0.000 1.092 204 Y HN -0.218 nan 8.280 nan 0.000 0.519 205 P HA -0.182 nan 4.420 nan 0.000 0.215 205 P C 1.106 178.084 177.300 -0.537 0.000 1.153 205 P CA 1.495 64.351 63.100 -0.407 0.000 0.853 205 P CB 0.454 32.000 31.700 -0.256 0.000 0.788 206 N N -0.639 117.527 118.700 -0.890 0.000 2.588 206 N HA -0.126 4.569 4.740 -0.076 0.000 0.190 206 N C 1.610 176.783 175.510 -0.561 0.000 1.094 206 N CA 0.456 53.053 53.050 -0.755 0.000 0.921 206 N CB -0.739 37.284 38.487 -0.774 0.000 0.959 206 N HN 0.214 nan 8.380 nan 0.000 0.448 207 I N 0.695 120.933 120.570 -0.554 0.000 2.194 207 I HA -0.271 3.853 4.170 -0.076 0.000 0.246 207 I C 1.926 177.998 176.117 -0.075 0.000 1.093 207 I CA 1.026 62.272 61.300 -0.091 0.000 1.355 207 I CB 0.046 38.048 38.000 0.003 0.000 1.046 207 I HN 0.012 nan 8.210 nan 0.000 0.413 208 V N -1.289 118.550 119.914 -0.126 0.000 3.078 208 V HA -0.167 3.907 4.120 -0.076 0.000 0.265 208 V C 2.281 178.336 176.094 -0.065 0.000 1.122 208 V CA 1.795 64.045 62.300 -0.083 0.000 1.141 208 V CB -0.978 30.792 31.823 -0.088 0.000 0.735 208 V HN 0.497 nan 8.190 nan 0.000 0.498 209 R N 0.021 120.473 120.500 -0.079 0.000 2.282 209 R HA 0.206 4.500 4.340 -0.076 0.000 0.195 209 R C 1.260 177.548 176.300 -0.020 0.000 0.909 209 R CA 1.085 57.153 56.100 -0.055 0.000 1.039 209 R CB 0.772 31.025 30.300 -0.078 0.000 1.015 209 R HN 0.545 nan 8.270 nan 0.000 0.513 210 V N 0.376 120.292 119.914 0.003 0.000 3.556 210 V HA 0.215 4.289 4.120 -0.076 0.000 0.287 210 V C 0.251 176.365 176.094 0.034 0.000 1.422 210 V CA -0.096 62.227 62.300 0.039 0.000 1.038 210 V CB 1.480 33.362 31.823 0.099 0.000 0.850 210 V HN -0.104 nan 8.190 nan 0.000 0.437 211 V N 3.697 123.624 119.914 0.022 0.000 2.304 211 V HA 0.410 4.485 4.120 -0.076 0.000 0.269 211 V C -2.053 174.041 176.094 -0.000 0.000 1.036 211 V CA -1.432 60.876 62.300 0.014 0.000 0.840 211 V CB 0.607 32.437 31.823 0.012 0.000 1.036 211 V HN 0.330 nan 8.190 nan 0.000 0.466 212 P HA 0.281 nan 4.420 nan 0.000 0.279 212 P C -0.235 177.060 177.300 -0.008 0.000 1.282 212 P CA -0.511 62.586 63.100 -0.005 0.000 0.788 212 P CB 0.510 32.209 31.700 -0.002 0.000 1.139 213 V N 0.441 120.350 119.914 -0.009 0.000 2.557 213 V HA 0.277 4.351 4.120 -0.076 0.000 0.301 213 V C 1.623 177.710 176.094 -0.012 0.000 1.026 213 V CA 1.704 63.997 62.300 -0.011 0.000 1.137 213 V CB -0.679 31.138 31.823 -0.010 0.000 0.917 213 V HN 1.046 nan 8.190 nan 0.000 0.484 214 G N 3.723 112.514 108.800 -0.016 0.000 2.175 214 G HA2 -0.144 3.770 3.960 -0.076 0.000 0.244 214 G HA3 -0.144 3.770 3.960 -0.076 0.000 0.244 214 G C 0.480 175.369 174.900 -0.018 0.000 0.982 214 G CA -0.264 44.825 45.100 -0.017 0.000 0.641 214 G HN 1.396 nan 8.290 nan 0.000 0.527 215 G N 0.019 108.809 108.800 -0.017 0.000 2.349 215 G HA2 0.522 4.436 3.960 -0.076 0.000 0.281 215 G HA3 0.522 4.436 3.960 -0.076 0.000 0.281 215 G C 0.131 175.013 174.900 -0.030 0.000 1.182 215 G CA -0.305 44.788 45.100 -0.012 0.000 0.899 215 G HN 0.469 nan 8.290 nan 0.000 0.455 216 R N 2.163 122.643 120.500 -0.035 0.000 2.347 216 R HA 0.339 4.634 4.340 -0.076 0.000 0.304 216 R C -0.212 176.036 176.300 -0.086 0.000 1.072 216 R CA -0.211 55.826 56.100 -0.105 0.000 0.980 216 R CB 0.465 30.689 30.300 -0.127 0.000 0.986 216 R HN 0.456 nan 8.270 nan 0.000 0.448 217 I N 4.741 125.225 120.570 -0.143 0.000 2.362 217 I HA 0.237 4.361 4.170 -0.076 0.000 0.289 217 I C -0.816 175.222 176.117 -0.131 0.000 0.994 217 I CA -0.729 60.532 61.300 -0.065 0.000 1.158 217 I CB 1.201 39.184 38.000 -0.030 0.000 1.315 217 I HN 0.495 nan 8.210 nan 0.000 0.451 218 Y N 6.225 126.528 120.300 0.006 0.000 2.387 218 Y HA 0.646 5.150 4.550 -0.076 0.000 0.330 218 Y C 0.133 176.042 175.900 0.015 0.000 1.133 218 Y CA -0.460 57.648 58.100 0.012 0.000 1.152 218 Y CB 1.566 40.036 38.460 0.016 0.000 1.215 218 Y HN 0.326 nan 8.280 nan 0.000 0.466 219 I N 1.644 122.326 120.570 0.186 0.000 2.647 219 I HA 0.205 4.329 4.170 -0.076 0.000 0.295 219 I C -1.161 175.026 176.117 0.117 0.000 1.078 219 I CA -1.105 60.267 61.300 0.120 0.000 1.048 219 I CB 2.035 40.080 38.000 0.075 0.000 1.239 219 I HN 0.653 nan 8.210 nan 0.000 0.421 220 D N 4.648 125.105 120.400 0.095 0.000 3.845 220 D HA -0.251 4.344 4.640 -0.076 0.000 0.227 220 D C 0.294 176.642 176.300 0.081 0.000 1.092 220 D CA 1.154 55.203 54.000 0.083 0.000 1.148 220 D CB -0.315 40.528 40.800 0.071 0.000 0.803 220 D HN 0.783 nan 8.370 nan 0.000 0.395 221 D N 2.408 122.850 120.400 0.071 0.000 2.882 221 D HA -0.196 4.399 4.640 -0.076 0.000 0.229 221 D C 1.191 177.514 176.300 0.039 0.000 1.167 221 D CA 3.023 57.052 54.000 0.049 0.000 0.759 221 D CB -1.187 39.641 40.800 0.047 0.000 1.088 221 D HN 1.508 nan 8.370 nan 0.000 0.425 222 G N -1.585 107.256 108.800 0.068 0.000 2.166 222 G HA2 -0.350 3.564 3.960 -0.076 0.000 0.260 222 G HA3 -0.350 3.564 3.960 -0.076 0.000 0.260 222 G C 1.037 176.050 174.900 0.188 0.000 0.986 222 G CA 0.592 45.747 45.100 0.092 0.000 0.683 222 G HN 0.558 nan 8.290 nan 0.000 0.527 223 L N -0.488 120.817 121.223 0.137 0.000 2.341 223 L HA 0.326 4.620 4.340 -0.076 0.000 0.214 223 L C 1.096 178.036 176.870 0.116 0.000 1.115 223 L CA 0.335 55.243 54.840 0.113 0.000 0.820 223 L CB -0.020 42.083 42.059 0.074 0.000 0.944 223 L HN 0.184 nan 8.230 nan 0.000 0.452 224 I N -0.539 120.108 120.570 0.129 0.000 2.404 224 I HA 0.251 4.375 4.170 -0.076 0.000 0.293 224 I C -0.057 176.089 176.117 0.048 0.000 0.992 224 I CA 0.101 61.447 61.300 0.077 0.000 1.149 224 I CB 1.690 39.725 38.000 0.059 0.000 1.315 224 I HN -0.141 nan 8.210 nan 0.000 0.446 225 S N 7.361 123.029 115.700 -0.054 0.000 2.513 225 S HA 0.841 5.265 4.470 -0.076 0.000 0.299 225 S C -1.089 173.401 174.600 -0.183 0.000 1.087 225 S CA -0.547 57.506 58.200 -0.245 0.000 1.012 225 S CB 1.181 64.217 63.200 -0.273 0.000 1.044 225 S HN 0.472 nan 8.310 nan 0.000 0.485 226 L N 4.127 125.212 121.223 -0.230 0.000 2.476 226 L HA 0.546 4.840 4.340 -0.076 0.000 0.269 226 L C -1.201 175.587 176.870 -0.136 0.000 0.965 226 L CA -0.964 53.795 54.840 -0.135 0.000 0.845 226 L CB 2.216 44.224 42.059 -0.084 0.000 1.259 226 L HN 0.413 nan 8.230 nan 0.000 0.403 227 V N 3.714 123.569 119.914 -0.097 0.000 2.370 227 V HA 0.333 4.408 4.120 -0.076 0.000 0.279 227 V C 0.668 176.732 176.094 -0.049 0.000 1.029 227 V CA -0.599 61.655 62.300 -0.075 0.000 0.870 227 V CB 1.698 33.483 31.823 -0.063 0.000 0.984 227 V HN 0.452 nan 8.190 nan 0.000 0.451 241 E N 3.064 123.230 120.200 -0.056 0.000 2.132 241 E HA 0.169 4.474 4.350 -0.076 0.000 0.193 241 E C 0.412 176.993 176.600 -0.033 0.000 0.951 241 E CA 0.310 56.679 56.400 -0.052 0.000 0.843 241 E CB 0.433 30.082 29.700 -0.085 0.000 0.807 241 E HN 0.680 nan 8.360 nan 0.000 0.467 242 N N 0.541 119.220 118.700 -0.036 0.000 2.442 242 N HA 0.259 4.954 4.740 -0.076 0.000 0.274 242 N C -0.545 174.967 175.510 0.003 0.000 1.002 242 N CA -0.101 52.947 53.050 -0.004 0.000 0.910 242 N CB 1.775 40.274 38.487 0.019 0.000 1.244 242 N HN 0.142 nan 8.380 nan 0.000 0.492 243 G N -0.087 108.718 108.800 0.009 0.000 2.543 243 G HA2 0.739 4.654 3.960 -0.076 0.000 0.290 243 G HA3 0.739 4.654 3.960 -0.076 0.000 0.290 243 G C 0.091 175.004 174.900 0.021 0.000 1.310 243 G CA -0.068 45.040 45.100 0.012 0.000 1.025 243 G HN 0.657 nan 8.290 nan 0.000 0.502 244 G N -2.823 105.990 108.800 0.022 0.000 2.359 244 G HA2 0.379 4.293 3.960 -0.076 0.000 0.293 244 G HA3 0.379 4.293 3.960 -0.076 0.000 0.293 244 G C -1.598 173.317 174.900 0.026 0.000 1.300 244 G CA -0.327 44.788 45.100 0.026 0.000 0.888 244 G HN 1.051 nan 8.290 nan 0.000 0.541 245 V N 0.900 120.830 119.914 0.027 0.000 2.408 245 V HA 0.512 4.586 4.120 -0.076 0.000 0.267 245 V C 0.215 176.328 176.094 0.031 0.000 1.047 245 V CA -0.374 61.941 62.300 0.026 0.000 0.937 245 V CB 0.922 32.759 31.823 0.023 0.000 0.999 245 V HN 0.796 nan 8.190 nan 0.000 0.472 246 L N 6.235 127.477 121.223 0.032 0.000 2.307 246 L HA 0.861 5.155 4.340 -0.076 0.000 0.282 246 L C 0.526 177.417 176.870 0.035 0.000 1.051 246 L CA 0.650 55.513 54.840 0.038 0.000 0.804 246 L CB 1.254 43.337 42.059 0.041 0.000 1.197 246 L HN 0.604 nan 8.230 nan 0.000 0.431 247 G N 2.172 110.996 108.800 0.039 0.000 2.828 247 G HA2 0.471 4.385 3.960 -0.076 0.000 0.244 247 G HA3 0.471 4.385 3.960 -0.076 0.000 0.244 247 G C -1.083 173.843 174.900 0.042 0.000 1.365 247 G CA -0.633 44.487 45.100 0.034 0.000 1.041 247 G HN 0.596 nan 8.290 nan 0.000 0.560 248 S N 0.382 116.105 115.700 0.038 0.000 2.475 248 S HA 0.452 4.876 4.470 -0.076 0.000 0.281 248 S C 0.024 174.663 174.600 0.066 0.000 1.198 248 S CA -0.416 57.812 58.200 0.047 0.000 1.063 248 S CB 0.625 63.842 63.200 0.029 0.000 0.972 248 S HN 0.512 nan 8.310 nan 0.000 0.486 249 R N 2.066 122.619 120.500 0.090 0.000 2.873 249 R HA -0.139 4.155 4.340 -0.076 0.000 0.281 249 R C -0.901 175.469 176.300 0.117 0.000 0.933 249 R CA 0.653 56.821 56.100 0.113 0.000 0.712 249 R CB -1.334 29.036 30.300 0.117 0.000 1.780 249 R HN 0.587 nan 8.270 nan 0.000 0.488 250 K N 0.126 120.588 120.400 0.102 0.000 2.340 250 K HA 0.433 4.708 4.320 -0.076 0.000 0.244 250 K C 0.637 177.289 176.600 0.087 0.000 0.973 250 K CA -0.472 55.874 56.287 0.098 0.000 0.828 250 K CB 1.735 34.285 32.500 0.085 0.000 1.226 250 K HN 0.327 nan 8.250 nan 0.000 0.437 251 G N 0.568 109.422 108.800 0.090 0.000 2.353 251 G HA2 0.244 4.158 3.960 -0.076 0.000 0.239 251 G HA3 0.244 4.158 3.960 -0.076 0.000 0.239 251 G C -0.470 174.473 174.900 0.070 0.000 1.295 251 G CA -0.195 44.953 45.100 0.079 0.000 0.884 251 G HN 0.202 nan 8.290 nan 0.000 0.537 252 V N 3.834 123.776 119.914 0.046 0.000 2.656 252 V HA 0.441 4.515 4.120 -0.076 0.000 0.307 252 V C -0.388 175.724 176.094 0.031 0.000 1.051 252 V CA -1.073 61.255 62.300 0.046 0.000 0.893 252 V CB 1.923 33.757 31.823 0.018 0.000 0.999 252 V HN 0.806 nan 8.190 nan 0.000 0.426 253 N N 4.424 123.173 118.700 0.081 0.000 2.225 253 N HA 0.618 5.312 4.740 -0.076 0.000 0.298 253 N C -1.354 174.222 175.510 0.108 0.000 1.076 253 N CA -0.549 52.542 53.050 0.068 0.000 0.792 253 N CB 2.963 41.489 38.487 0.064 0.000 1.498 253 N HN 0.474 nan 8.380 nan 0.000 0.474 254 L N 1.961 123.213 121.223 0.049 0.000 2.502 254 L HA 0.413 4.708 4.340 -0.076 0.000 0.247 254 L C -2.478 174.427 176.870 0.058 0.000 1.180 254 L CA -1.617 53.260 54.840 0.062 0.000 0.956 254 L CB 0.816 42.889 42.059 0.022 0.000 1.282 254 L HN 0.155 nan 8.230 nan 0.000 0.470 255 P HA 0.157 nan 4.420 nan 0.000 0.271 255 P C 1.172 178.497 177.300 0.042 0.000 1.233 255 P CA 0.333 63.471 63.100 0.064 0.000 0.789 255 P CB 0.876 32.631 31.700 0.092 0.000 0.951 256 G N -0.469 108.335 108.800 0.007 0.000 2.284 256 G HA2 -0.257 3.658 3.960 -0.076 0.000 0.268 256 G HA3 -0.257 3.658 3.960 -0.076 0.000 0.268 256 G C 0.452 175.354 174.900 0.004 0.000 0.980 256 G CA 0.501 45.595 45.100 -0.009 0.000 0.631 256 G HN 0.895 nan 8.290 nan 0.000 0.548 257 A N 0.003 122.832 122.820 0.015 0.000 2.303 257 A HA 0.755 5.030 4.320 -0.076 0.000 0.317 257 A C 0.398 177.990 177.584 0.013 0.000 1.149 257 A CA 0.396 52.444 52.037 0.019 0.000 0.822 257 A CB 0.711 19.729 19.000 0.029 0.000 1.131 257 A HN 0.894 nan 8.150 nan 0.000 0.493 261 L N 3.907 125.138 121.223 0.013 0.000 2.499 261 L HA 0.390 4.684 4.340 -0.076 0.000 0.273 261 L C -1.954 174.896 176.870 -0.033 0.000 1.195 261 L CA -0.675 54.162 54.840 -0.006 0.000 0.882 261 L CB 0.235 42.201 42.059 -0.155 0.000 1.133 261 L HN -0.028 nan 8.230 nan 0.000 0.483 262 P HA 0.164 nan 4.420 nan 0.000 0.271 262 P C 0.597 177.892 177.300 -0.008 0.000 1.218 262 P CA -0.163 62.937 63.100 -0.001 0.000 0.780 262 P CB 0.709 32.416 31.700 0.011 0.000 0.901 263 G N 1.609 110.413 108.800 0.006 0.000 2.418 263 G HA2 -0.105 3.810 3.960 -0.076 0.000 0.217 263 G HA3 -0.105 3.810 3.960 -0.076 0.000 0.217 263 G C 0.084 175.000 174.900 0.026 0.000 1.158 263 G CA 0.550 45.664 45.100 0.024 0.000 0.771 263 G HN 0.398 nan 8.290 nan 0.000 0.545 264 L N 1.882 123.117 121.223 0.020 0.000 2.324 264 L HA 0.413 4.707 4.340 -0.076 0.000 0.274 264 L C 0.491 177.374 176.870 0.021 0.000 1.012 264 L CA -0.683 54.170 54.840 0.021 0.000 0.859 264 L CB 1.536 43.605 42.059 0.017 0.000 1.224 264 L HN 0.195 nan 8.230 nan 0.000 0.429 265 S N 1.025 116.740 115.700 0.025 0.000 2.632 265 S HA 0.333 4.757 4.470 -0.076 0.000 0.271 265 S C 1.042 175.663 174.600 0.035 0.000 1.260 265 S CA -0.591 57.626 58.200 0.028 0.000 1.010 265 S CB 1.133 64.350 63.200 0.028 0.000 0.965 265 S HN 0.636 nan 8.310 nan 0.000 0.534 266 E N 0.337 120.559 120.200 0.036 0.000 2.086 266 E HA -0.285 4.019 4.350 -0.076 0.000 0.200 266 E C 2.001 178.634 176.600 0.056 0.000 1.012 266 E CA 1.773 58.199 56.400 0.042 0.000 0.812 266 E CB -0.219 29.505 29.700 0.039 0.000 0.743 266 E HN 0.731 nan 8.360 nan 0.000 0.453 267 Q N 1.098 120.932 119.800 0.056 0.000 2.077 267 Q HA -0.213 4.082 4.340 -0.076 0.000 0.206 267 Q C 1.555 177.612 176.000 0.095 0.000 0.989 267 Q CA 1.941 57.789 55.803 0.075 0.000 0.853 267 Q CB -0.245 28.531 28.738 0.062 0.000 0.907 267 Q HN 0.286 nan 8.270 nan 0.000 0.418 268 D N -0.983 119.458 120.400 0.068 0.000 2.133 268 D HA -0.156 4.439 4.640 -0.076 0.000 0.195 268 D C 1.878 178.200 176.300 0.037 0.000 0.997 268 D CA 1.505 55.534 54.000 0.049 0.000 0.840 268 D CB -0.111 40.711 40.800 0.037 0.000 0.947 268 D HN 0.177 nan 8.370 nan 0.000 0.452 269 V N 1.159 121.100 119.914 0.046 0.000 2.307 269 V HA -0.227 3.847 4.120 -0.076 0.000 0.245 269 V C 2.587 178.722 176.094 0.069 0.000 1.045 269 V CA 1.466 63.791 62.300 0.041 0.000 1.024 269 V CB -0.350 31.495 31.823 0.037 0.000 0.651 269 V HN 0.114 nan 8.190 nan 0.000 0.449 270 R N -0.125 120.445 120.500 0.116 0.000 2.094 270 R HA -0.215 4.079 4.340 -0.076 0.000 0.239 270 R C 2.103 178.543 176.300 0.234 0.000 1.137 270 R CA 2.134 58.356 56.100 0.203 0.000 0.943 270 R CB -0.592 29.866 30.300 0.263 0.000 0.850 270 R HN 0.524 nan 8.270 nan 0.000 0.433 271 D N 0.581 121.102 120.400 0.201 0.000 2.106 271 D HA -0.186 4.408 4.640 -0.076 0.000 0.191 271 D C 1.974 178.209 176.300 -0.108 0.000 0.997 271 D CA 1.234 55.253 54.000 0.032 0.000 0.834 271 D CB -0.314 40.449 40.800 -0.062 0.000 0.956 271 D HN 0.175 nan 8.370 nan 0.000 0.448 272 L N 0.425 121.607 121.223 -0.068 0.000 2.017 272 L HA -0.155 4.139 4.340 -0.076 0.000 0.208 272 L C 2.538 179.395 176.870 -0.021 0.000 1.073 272 L CA 0.968 55.763 54.840 -0.075 0.000 0.745 272 L CB -0.322 41.703 42.059 -0.057 0.000 0.894 272 L HN -0.013 nan 8.230 nan 0.000 0.432 273 R N -0.094 120.422 120.500 0.026 0.000 2.083 273 R HA -0.218 4.077 4.340 -0.076 0.000 0.237 273 R C 2.158 178.488 176.300 0.050 0.000 1.137 273 R CA 1.647 57.767 56.100 0.034 0.000 0.951 273 R CB -1.530 28.806 30.300 0.060 0.000 0.851 273 R HN 0.291 nan 8.270 nan 0.000 0.434 274 F N 1.630 121.540 119.950 -0.067 0.000 2.063 274 F HA -0.231 4.250 4.527 -0.076 0.000 0.298 274 F C 2.354 178.158 175.800 0.007 0.000 1.109 274 F CA 2.092 60.059 58.000 -0.055 0.000 1.212 274 F CB -0.824 37.988 39.000 -0.314 0.000 0.973 274 F HN 0.149 nan 8.300 nan 0.000 0.480 275 G N 0.250 109.109 108.800 0.099 0.000 2.553 275 G HA2 -0.316 3.598 3.960 -0.076 0.000 0.218 275 G HA3 -0.316 3.598 3.960 -0.076 0.000 0.218 275 G C 1.675 176.528 174.900 -0.078 0.000 1.195 275 G CA 1.910 47.001 45.100 -0.016 0.000 0.779 275 G HN 0.399 nan 8.290 nan 0.000 0.577 276 V N 0.788 120.656 119.914 -0.076 0.000 2.255 276 V HA -0.211 3.863 4.120 -0.076 0.000 0.247 276 V C 2.627 178.647 176.094 -0.123 0.000 1.051 276 V CA 2.336 64.586 62.300 -0.083 0.000 1.018 276 V CB -0.794 30.987 31.823 -0.069 0.000 0.641 276 V HN 0.475 nan 8.190 nan 0.000 0.445 277 E N -0.567 119.534 120.200 -0.165 0.000 2.114 277 E HA -0.249 4.055 4.350 -0.076 0.000 0.199 277 E C 1.926 178.275 176.600 -0.417 0.000 1.008 277 E CA 1.640 57.874 56.400 -0.276 0.000 0.810 277 E CB -0.209 29.309 29.700 -0.303 0.000 0.739 277 E HN 0.725 nan 8.360 nan 0.000 0.456 278 H N -1.318 117.531 119.070 -0.368 0.000 2.586 278 H HA 0.160 4.671 4.556 -0.076 0.000 0.273 278 H C 0.911 176.136 175.328 -0.172 0.000 0.997 278 H CA 0.598 56.455 56.048 -0.319 0.000 1.177 278 H CB 1.082 30.536 29.762 -0.513 0.000 1.471 278 H HN 0.289 nan 8.280 nan 0.000 0.538 279 G N 2.168 110.932 108.800 -0.060 0.000 2.246 279 G HA2 -0.295 3.619 3.960 -0.076 0.000 0.273 279 G HA3 -0.295 3.619 3.960 -0.076 0.000 0.273 279 G C 0.648 175.539 174.900 -0.015 0.000 1.055 279 G CA 0.437 45.514 45.100 -0.037 0.000 0.851 279 G HN 0.386 nan 8.290 nan 0.000 0.500 280 V N -3.207 116.694 119.914 -0.020 0.000 3.287 280 V HA 0.507 4.581 4.120 -0.076 0.000 0.306 280 V C 1.034 177.103 176.094 -0.042 0.000 1.103 280 V CA 1.161 63.446 62.300 -0.026 0.000 1.159 280 V CB 0.968 32.765 31.823 -0.043 0.000 1.036 280 V HN 0.199 nan 8.190 nan 0.000 0.487 281 D N 1.218 121.586 120.400 -0.053 0.000 2.423 281 D HA 0.414 5.008 4.640 -0.076 0.000 0.208 281 D C -0.014 176.242 176.300 -0.074 0.000 1.068 281 D CA 0.425 54.399 54.000 -0.044 0.000 0.860 281 D CB 0.344 41.134 40.800 -0.017 0.000 0.992 281 D HN 0.604 nan 8.370 nan 0.000 0.504 282 I N 0.479 120.966 120.570 -0.138 0.000 2.722 282 I HA 0.241 4.366 4.170 -0.076 0.000 0.292 282 I C -1.291 174.669 176.117 -0.262 0.000 1.267 282 I CA -1.029 60.157 61.300 -0.190 0.000 1.036 282 I CB 3.122 40.954 38.000 -0.280 0.000 1.281 282 I HN -0.388 nan 8.210 nan 0.000 0.423 283 V N 5.682 125.498 119.914 -0.163 0.000 2.313 283 V HA 0.350 4.424 4.120 -0.076 0.000 0.278 283 V C -0.571 175.521 176.094 -0.002 0.000 1.017 283 V CA -0.434 61.790 62.300 -0.126 0.000 0.823 283 V CB 0.893 32.676 31.823 -0.066 0.000 1.010 283 V HN 0.339 nan 8.190 nan 0.000 0.443 284 F N 3.997 123.934 119.950 -0.021 0.000 2.462 284 F HA 0.466 4.948 4.527 -0.075 0.000 0.360 284 F C 0.918 176.702 175.800 -0.026 0.000 1.134 284 F CA -0.956 57.033 58.000 -0.019 0.000 1.148 284 F CB 0.419 39.414 39.000 -0.009 0.000 1.147 284 F HN 0.501 nan 8.300 nan 0.000 0.550 285 A N 3.511 126.421 122.820 0.150 0.000 2.269 285 A HA 0.537 4.811 4.320 -0.076 0.000 0.302 285 A C 0.492 178.108 177.584 0.053 0.000 1.266 285 A CA -0.461 51.622 52.037 0.077 0.000 0.894 285 A CB 0.055 19.082 19.000 0.045 0.000 1.147 285 A HN 0.637 nan 8.150 nan 0.000 0.537 286 S N 0.960 116.699 115.700 0.064 0.000 2.596 286 S HA 0.329 4.754 4.470 -0.076 0.000 0.260 286 S C 0.236 174.888 174.600 0.087 0.000 1.336 286 S CA -0.036 58.172 58.200 0.014 0.000 0.993 286 S CB -0.301 62.974 63.200 0.124 0.000 0.923 286 S HN 0.749 nan 8.310 nan 0.000 0.567 287 F N -0.867 119.084 119.950 0.003 0.000 3.014 287 F HA -0.170 4.312 4.527 -0.075 0.000 0.254 287 F C 0.471 176.268 175.800 -0.005 0.000 0.977 287 F CA -0.165 57.832 58.000 -0.006 0.000 0.848 287 F CB -2.064 36.926 39.000 -0.016 0.000 0.784 287 F HN 0.151 nan 8.300 nan 0.000 0.740 288 V N 1.266 121.226 119.914 0.076 0.000 2.434 288 V HA -0.076 3.998 4.120 -0.076 0.000 0.281 288 V C 1.333 177.456 176.094 0.048 0.000 1.005 288 V CA 0.745 63.075 62.300 0.050 0.000 1.089 288 V CB 0.685 32.514 31.823 0.010 0.000 0.978 288 V HN 0.382 nan 8.190 nan 0.000 0.474 289 R N 3.852 124.383 120.500 0.051 0.000 2.373 289 R HA 0.298 4.592 4.340 -0.076 0.000 0.221 289 R C 0.235 176.545 176.300 0.018 0.000 0.893 289 R CA -0.139 55.986 56.100 0.043 0.000 1.049 289 R CB 0.331 30.663 30.300 0.054 0.000 1.119 289 R HN 0.767 nan 8.270 nan 0.000 0.535 290 K N -1.522 118.881 120.400 0.006 0.000 2.610 290 K HA 0.484 4.758 4.320 -0.076 0.000 0.278 290 K C -0.071 176.519 176.600 -0.017 0.000 0.964 290 K CA -0.215 56.068 56.287 -0.007 0.000 0.859 290 K CB 1.017 33.518 32.500 0.001 0.000 1.434 290 K HN -0.150 nan 8.250 nan 0.000 0.410 291 A N 1.747 124.550 122.820 -0.028 0.000 1.909 291 A HA -0.323 3.951 4.320 -0.076 0.000 0.221 291 A C 2.181 179.752 177.584 -0.021 0.000 1.223 291 A CA 3.259 55.277 52.037 -0.033 0.000 0.658 291 A CB -1.479 17.501 19.000 -0.032 0.000 0.831 291 A HN 1.062 nan 8.150 nan 0.000 0.462 292 S N -0.514 115.179 115.700 -0.012 0.000 2.419 292 S HA -0.208 4.216 4.470 -0.076 0.000 0.233 292 S C 1.472 176.069 174.600 -0.004 0.000 1.016 292 S CA 1.550 59.745 58.200 -0.007 0.000 0.974 292 S CB -0.560 62.639 63.200 -0.003 0.000 0.786 292 S HN 0.542 nan 8.310 nan 0.000 0.492 293 D N 1.434 121.833 120.400 -0.001 0.000 2.104 293 D HA -0.092 4.502 4.640 -0.076 0.000 0.194 293 D C 2.221 178.520 176.300 -0.000 0.000 0.994 293 D CA 1.566 55.569 54.000 0.006 0.000 0.830 293 D CB -0.705 40.105 40.800 0.017 0.000 0.959 293 D HN 0.440 nan 8.370 nan 0.000 0.452 294 V N 0.429 120.337 119.914 -0.010 0.000 2.626 294 V HA -0.093 3.981 4.120 -0.076 0.000 0.252 294 V C 2.108 178.190 176.094 -0.019 0.000 1.067 294 V CA 1.905 64.196 62.300 -0.015 0.000 1.081 294 V CB -0.412 31.397 31.823 -0.023 0.000 0.686 294 V HN 0.133 nan 8.190 nan 0.000 0.468 295 A N 0.886 123.695 122.820 -0.017 0.000 1.859 295 A HA -0.162 4.112 4.320 -0.076 0.000 0.217 295 A C 2.599 180.171 177.584 -0.020 0.000 1.198 295 A CA 3.105 55.132 52.037 -0.018 0.000 0.629 295 A CB -1.495 17.498 19.000 -0.012 0.000 0.830 295 A HN 1.098 nan 8.150 nan 0.000 0.446 296 A N -0.675 122.137 122.820 -0.013 0.000 1.859 296 A HA -0.112 4.163 4.320 -0.076 0.000 0.217 296 A C 2.225 179.796 177.584 -0.021 0.000 1.198 296 A CA 2.297 54.327 52.037 -0.012 0.000 0.629 296 A CB -1.361 17.638 19.000 -0.003 0.000 0.830 296 A HN 0.645 nan 8.150 nan 0.000 0.446 297 V N -0.190 119.713 119.914 -0.019 0.000 2.313 297 V HA -0.363 3.711 4.120 -0.076 0.000 0.253 297 V C 2.660 178.724 176.094 -0.050 0.000 1.070 297 V CA 2.644 64.927 62.300 -0.028 0.000 1.057 297 V CB -0.874 30.937 31.823 -0.021 0.000 0.653 297 V HN 0.590 nan 8.190 nan 0.000 0.450 298 R N -0.520 119.946 120.500 -0.056 0.000 2.066 298 R HA -0.104 4.191 4.340 -0.076 0.000 0.232 298 R C 2.430 178.664 176.300 -0.109 0.000 1.131 298 R CA 1.523 57.566 56.100 -0.094 0.000 0.955 298 R CB -0.566 29.684 30.300 -0.083 0.000 0.851 298 R HN 0.537 nan 8.270 nan 0.000 0.432 299 A N 0.719 123.498 122.820 -0.069 0.000 1.865 299 A HA -0.187 4.087 4.320 -0.076 0.000 0.217 299 A C 2.342 179.894 177.584 -0.053 0.000 1.191 299 A CA 1.954 53.958 52.037 -0.055 0.000 0.623 299 A CB -1.066 17.917 19.000 -0.028 0.000 0.826 299 A HN 0.489 nan 8.150 nan 0.000 0.444 300 A N -0.916 121.880 122.820 -0.040 0.000 1.908 300 A HA -0.108 4.166 4.320 -0.076 0.000 0.218 300 A C 2.055 179.611 177.584 -0.047 0.000 1.181 300 A CA 1.857 53.876 52.037 -0.030 0.000 0.627 300 A CB -0.660 18.328 19.000 -0.020 0.000 0.818 300 A HN 0.485 nan 8.150 nan 0.000 0.445 301 L N -1.136 120.044 121.223 -0.071 0.000 2.187 301 L HA 0.069 4.363 4.340 -0.076 0.000 0.213 301 L C 1.514 178.325 176.870 -0.098 0.000 1.100 301 L CA 1.446 56.233 54.840 -0.089 0.000 0.765 301 L CB -1.358 40.633 42.059 -0.114 0.000 0.904 301 L HN 0.822 nan 8.230 nan 0.000 0.437 302 G N -2.207 106.529 108.800 -0.108 0.000 2.877 302 G HA2 -0.253 3.662 3.960 -0.076 0.000 0.279 302 G HA3 -0.253 3.662 3.960 -0.076 0.000 0.279 302 G C -1.683 173.147 174.900 -0.117 0.000 1.431 302 G CA -0.260 44.787 45.100 -0.088 0.000 0.883 302 G HN 0.154 nan 8.290 nan 0.000 0.547 303 P HA -0.009 nan 4.420 nan 0.000 0.216 303 P C 1.545 178.887 177.300 0.069 0.000 1.153 303 P CA 1.757 64.892 63.100 0.059 0.000 0.848 303 P CB -0.030 31.712 31.700 0.070 0.000 0.787 304 E N -0.671 119.537 120.200 0.013 0.000 2.448 304 E HA -0.076 4.228 4.350 -0.076 0.000 0.203 304 E C 1.324 177.920 176.600 -0.006 0.000 1.046 304 E CA 1.276 57.678 56.400 0.003 0.000 0.871 304 E CB -0.688 29.000 29.700 -0.021 0.000 0.790 304 E HN 0.328 nan 8.360 nan 0.000 0.545 305 G N -0.263 108.515 108.800 -0.036 0.000 4.432 305 G HA2 0.127 4.041 3.960 -0.076 0.000 0.294 305 G HA3 0.127 4.041 3.960 -0.076 0.000 0.294 305 G C 0.242 175.091 174.900 -0.084 0.000 1.141 305 G CA -0.468 44.597 45.100 -0.058 0.000 0.895 305 G HN 0.137 nan 8.290 nan 0.000 0.548 306 H N 0.111 119.164 119.070 -0.028 0.000 2.456 306 H HA -0.036 4.474 4.556 -0.076 0.000 0.296 306 H C 2.667 177.978 175.328 -0.028 0.000 1.079 306 H CA 1.844 57.876 56.048 -0.028 0.000 1.322 306 H CB 0.496 30.241 29.762 -0.029 0.000 1.388 306 H HN 0.407 nan 8.280 nan 0.000 0.538 307 G N 0.490 109.339 108.800 0.082 0.000 2.471 307 G HA2 -0.093 3.821 3.960 -0.076 0.000 0.219 307 G HA3 -0.093 3.821 3.960 -0.076 0.000 0.219 307 G C 0.608 175.515 174.900 0.012 0.000 1.125 307 G CA -0.000 45.123 45.100 0.038 0.000 0.775 307 G HN 0.240 nan 8.290 nan 0.000 0.548 308 I N 1.681 122.246 120.570 -0.008 0.000 2.598 308 I HA 0.085 4.209 4.170 -0.076 0.000 0.284 308 I C -0.048 176.056 176.117 -0.023 0.000 1.140 308 I CA -0.110 61.173 61.300 -0.028 0.000 1.420 308 I CB 0.746 38.715 38.000 -0.052 0.000 1.387 308 I HN -0.066 nan 8.210 nan 0.000 0.553 309 K N 7.734 128.123 120.400 -0.019 0.000 2.234 309 K HA 0.486 4.760 4.320 -0.076 0.000 0.282 309 K C -0.375 176.224 176.600 -0.002 0.000 1.039 309 K CA -0.350 55.936 56.287 -0.002 0.000 0.928 309 K CB 1.611 34.119 32.500 0.014 0.000 1.039 309 K HN 0.527 nan 8.250 nan 0.000 0.470 310 I N 4.972 125.548 120.570 0.009 0.000 2.330 310 I HA 0.204 4.328 4.170 -0.076 0.000 0.286 310 I C -0.081 176.066 176.117 0.050 0.000 1.025 310 I CA -0.682 60.629 61.300 0.018 0.000 1.197 310 I CB 0.801 38.799 38.000 -0.003 0.000 1.358 310 I HN 0.232 nan 8.210 nan 0.000 0.467 311 I N 5.091 125.731 120.570 0.117 0.000 2.304 311 I HA 0.204 4.329 4.170 -0.076 0.000 0.291 311 I C 0.458 176.632 176.117 0.095 0.000 1.018 311 I CA -0.070 61.314 61.300 0.140 0.000 1.260 311 I CB 1.217 39.405 38.000 0.313 0.000 1.390 311 I HN 0.445 nan 8.210 nan 0.000 0.475 312 S N 6.936 122.653 115.700 0.027 0.000 2.499 312 S HA 0.250 4.675 4.470 -0.076 0.000 0.275 312 S C 0.260 174.848 174.600 -0.020 0.000 1.257 312 S CA -0.674 57.527 58.200 0.001 0.000 1.050 312 S CB 0.726 63.909 63.200 -0.029 0.000 0.937 312 S HN 0.361 nan 8.310 nan 0.000 0.490 313 K N 2.937 123.312 120.400 -0.042 0.000 2.297 313 K HA 0.322 4.596 4.320 -0.076 0.000 0.286 313 K C -0.547 175.993 176.600 -0.100 0.000 1.053 313 K CA -0.357 55.867 56.287 -0.105 0.000 0.940 313 K CB 0.618 33.020 32.500 -0.164 0.000 1.019 313 K HN 0.432 nan 8.250 nan 0.000 0.475 314 I N 3.140 123.661 120.570 -0.081 0.000 2.339 314 I HA 0.147 4.271 4.170 -0.076 0.000 0.290 314 I C 0.635 176.690 176.117 -0.103 0.000 0.994 314 I CA 0.102 61.376 61.300 -0.043 0.000 1.191 314 I CB 1.210 39.235 38.000 0.042 0.000 1.343 314 I HN 0.753 nan 8.210 nan 0.000 0.458 315 E N 4.297 124.433 120.200 -0.108 0.000 2.753 315 E HA 0.095 4.400 4.350 -0.076 0.000 0.218 315 E C -0.797 175.798 176.600 -0.008 0.000 0.956 315 E CA -0.187 56.122 56.400 -0.151 0.000 1.244 315 E CB 0.815 30.235 29.700 -0.467 0.000 1.114 315 E HN 0.822 nan 8.360 nan 0.000 0.530 316 N N -1.733 116.991 118.700 0.039 0.000 3.116 316 N HA 0.022 4.716 4.740 -0.076 0.000 0.244 316 N C 0.299 175.867 175.510 0.096 0.000 1.485 316 N CA -0.685 52.422 53.050 0.094 0.000 0.884 316 N CB 0.454 39.034 38.487 0.155 0.000 1.415 316 N HN -0.174 nan 8.380 nan 0.000 0.524 317 H N -0.156 118.927 119.070 0.020 0.000 2.265 317 H HA -0.226 4.284 4.556 -0.077 0.000 0.293 317 H C 1.118 176.459 175.328 0.021 0.000 1.089 317 H CA 2.798 58.852 56.048 0.011 0.000 1.244 317 H CB 0.207 29.974 29.762 0.009 0.000 1.355 317 H HN 0.819 nan 8.280 nan 0.000 0.485 318 E N -0.429 119.809 120.200 0.063 0.000 2.049 318 E HA -0.153 4.151 4.350 -0.076 0.000 0.198 318 E C 2.506 179.095 176.600 -0.017 0.000 1.007 318 E CA 1.413 57.818 56.400 0.009 0.000 0.809 318 E CB -0.564 29.171 29.700 0.059 0.000 0.749 318 E HN 0.587 nan 8.360 nan 0.000 0.450 319 G N 0.223 109.036 108.800 0.020 0.000 2.505 319 G HA2 -0.308 3.606 3.960 -0.076 0.000 0.220 319 G HA3 -0.308 3.606 3.960 -0.076 0.000 0.220 319 G C 1.674 176.596 174.900 0.037 0.000 1.145 319 G CA 1.240 46.359 45.100 0.032 0.000 0.761 319 G HN 0.280 nan 8.290 nan 0.000 0.571 320 V N 0.606 120.502 119.914 -0.030 0.000 2.307 320 V HA -0.101 3.973 4.120 -0.076 0.000 0.245 320 V C 2.836 178.888 176.094 -0.069 0.000 1.045 320 V CA 1.877 64.140 62.300 -0.062 0.000 1.024 320 V CB -0.275 31.464 31.823 -0.140 0.000 0.651 320 V HN 0.198 nan 8.190 nan 0.000 0.449 321 K N 0.384 120.684 120.400 -0.167 0.000 2.209 321 K HA -0.048 4.226 4.320 -0.076 0.000 0.204 321 K C 1.827 178.415 176.600 -0.020 0.000 1.048 321 K CA 1.137 57.348 56.287 -0.127 0.000 0.940 321 K CB -0.227 32.159 32.500 -0.190 0.000 0.729 321 K HN 0.468 nan 8.250 nan 0.000 0.451 322 R N -0.678 119.826 120.500 0.007 0.000 2.507 322 R HA 0.111 4.405 4.340 -0.076 0.000 0.298 322 R C 1.465 177.782 176.300 0.028 0.000 0.999 322 R CA -0.332 55.776 56.100 0.013 0.000 1.082 322 R CB -0.165 30.132 30.300 -0.005 0.000 1.246 322 R HN 0.028 nan 8.270 nan 0.000 0.553 323 F N 2.777 122.690 119.950 -0.061 0.000 2.063 323 F HA -0.334 4.148 4.527 -0.074 0.000 0.298 323 F C 1.591 177.366 175.800 -0.042 0.000 1.105 323 F CA 2.037 60.004 58.000 -0.054 0.000 1.215 323 F CB 0.041 39.002 39.000 -0.064 0.000 0.972 323 F HN -0.012 nan 8.300 nan 0.000 0.483 324 D N 0.042 120.472 120.400 0.049 0.000 2.149 324 D HA -0.233 4.362 4.640 -0.076 0.000 0.198 324 D C 2.205 178.420 176.300 -0.142 0.000 0.990 324 D CA 1.678 55.653 54.000 -0.042 0.000 0.839 324 D CB -0.511 40.324 40.800 0.058 0.000 0.948 324 D HN 0.728 nan 8.370 nan 0.000 0.460 325 E N 0.751 120.888 120.200 -0.105 0.000 2.046 325 E HA -0.135 4.169 4.350 -0.076 0.000 0.190 325 E C 2.309 178.818 176.600 -0.152 0.000 0.982 325 E CA 0.680 57.021 56.400 -0.100 0.000 0.800 325 E CB -0.467 29.199 29.700 -0.057 0.000 0.756 325 E HN 0.230 nan 8.360 nan 0.000 0.449 326 I N 1.448 121.902 120.570 -0.194 0.000 2.151 326 I HA -0.293 3.832 4.170 -0.076 0.000 0.243 326 I C 2.855 178.800 176.117 -0.288 0.000 1.080 326 I CA 1.101 62.273 61.300 -0.213 0.000 1.339 326 I CB -0.530 37.352 38.000 -0.197 0.000 1.039 326 I HN 0.268 nan 8.210 nan 0.000 0.409 327 L N 0.822 121.745 121.223 -0.499 0.000 2.042 327 L HA -0.278 4.016 4.340 -0.076 0.000 0.210 327 L C 2.588 179.322 176.870 -0.226 0.000 1.076 327 L CA 1.885 56.447 54.840 -0.463 0.000 0.749 327 L CB -0.359 41.292 42.059 -0.679 0.000 0.893 327 L HN 0.350 nan 8.230 nan 0.000 0.432 328 E N -0.890 119.202 120.200 -0.179 0.000 2.058 328 E HA -0.244 4.061 4.350 -0.076 0.000 0.194 328 E C 2.066 178.618 176.600 -0.080 0.000 0.997 328 E CA 1.575 57.913 56.400 -0.102 0.000 0.801 328 E CB 0.069 29.721 29.700 -0.080 0.000 0.746 328 E HN 0.324 nan 8.360 nan 0.000 0.450 329 V N 0.367 120.230 119.914 -0.086 0.000 3.306 329 V HA -0.029 4.045 4.120 -0.076 0.000 0.264 329 V C 0.324 176.384 176.094 -0.056 0.000 1.149 329 V CA 0.517 62.781 62.300 -0.061 0.000 1.143 329 V CB 0.437 32.225 31.823 -0.057 0.000 0.767 329 V HN 0.098 nan 8.190 nan 0.000 0.476 330 S N -0.237 115.419 115.700 -0.074 0.000 2.690 330 S HA 0.296 4.720 4.470 -0.076 0.000 0.291 330 S C 0.550 175.129 174.600 -0.036 0.000 1.138 330 S CA -0.652 57.516 58.200 -0.054 0.000 1.013 330 S CB 1.356 64.513 63.200 -0.072 0.000 1.053 330 S HN 0.346 nan 8.310 nan 0.000 0.539 331 D N 0.743 121.135 120.400 -0.012 0.000 2.347 331 D HA 0.222 4.816 4.640 -0.076 0.000 0.215 331 D C 0.915 177.221 176.300 0.010 0.000 0.976 331 D CA 0.665 54.667 54.000 0.004 0.000 0.884 331 D CB 0.172 40.983 40.800 0.017 0.000 0.915 331 D HN 0.679 nan 8.370 nan 0.000 0.526 332 G N -0.326 108.476 108.800 0.002 0.000 2.327 332 G HA2 0.337 4.252 3.960 -0.076 0.000 0.291 332 G HA3 0.337 4.252 3.960 -0.076 0.000 0.291 332 G C -1.859 173.048 174.900 0.012 0.000 1.290 332 G CA -0.748 44.360 45.100 0.014 0.000 0.857 332 G HN -0.039 nan 8.290 nan 0.000 0.520 333 I N 0.249 120.836 120.570 0.028 0.000 2.894 333 I HA 0.593 4.717 4.170 -0.076 0.000 0.302 333 I C -0.481 175.626 176.117 -0.017 0.000 1.188 333 I CA -0.701 60.616 61.300 0.029 0.000 1.014 333 I CB 2.125 40.195 38.000 0.117 0.000 1.242 333 I HN 0.757 nan 8.210 nan 0.000 0.430 334 M N 4.697 124.258 119.600 -0.066 0.000 2.253 334 M HA 0.458 4.893 4.480 -0.076 0.000 0.314 334 M C -1.447 174.791 176.300 -0.103 0.000 1.019 334 M CA -0.660 54.550 55.300 -0.150 0.000 0.932 334 M CB 1.677 34.091 32.600 -0.310 0.000 1.606 334 M HN 0.274 nan 8.290 nan 0.000 0.430 335 V N 5.315 125.173 119.914 -0.093 0.000 2.276 335 V HA 0.259 4.333 4.120 -0.076 0.000 0.249 335 V C 0.647 176.679 176.094 -0.104 0.000 1.160 335 V CA -0.379 61.872 62.300 -0.081 0.000 1.042 335 V CB -0.117 31.663 31.823 -0.071 0.000 1.224 335 V HN 0.886 nan 8.190 nan 0.000 0.496 336 A N 5.351 128.096 122.820 -0.126 0.000 2.906 336 A HA 0.263 4.537 4.320 -0.076 0.000 0.289 336 A C 1.466 178.982 177.584 -0.112 0.000 1.675 336 A CA -0.272 51.676 52.037 -0.148 0.000 1.372 336 A CB -0.382 18.490 19.000 -0.214 0.000 1.091 336 A HN 0.861 nan 8.150 nan 0.000 0.579 337 R N 1.669 122.120 120.500 -0.081 0.000 2.189 337 R HA -0.053 4.241 4.340 -0.076 0.000 0.223 337 R C 2.190 178.461 176.300 -0.049 0.000 1.092 337 R CA 1.149 57.216 56.100 -0.056 0.000 0.989 337 R CB -0.148 30.131 30.300 -0.034 0.000 0.876 337 R HN 0.682 nan 8.270 nan 0.000 0.457 338 G N 1.536 110.306 108.800 -0.051 0.000 2.771 338 G HA2 -0.299 3.615 3.960 -0.076 0.000 0.214 338 G HA3 -0.299 3.615 3.960 -0.076 0.000 0.214 338 G C 0.907 175.784 174.900 -0.037 0.000 1.331 338 G CA 1.194 46.274 45.100 -0.033 0.000 0.812 338 G HN 0.189 nan 8.290 nan 0.000 0.628 339 D N 0.164 120.536 120.400 -0.046 0.000 2.106 339 D HA -0.148 4.446 4.640 -0.076 0.000 0.191 339 D C 2.492 178.777 176.300 -0.025 0.000 0.997 339 D CA 1.364 55.357 54.000 -0.011 0.000 0.834 339 D CB -0.342 40.441 40.800 -0.028 0.000 0.956 339 D HN 0.119 nan 8.370 nan 0.000 0.448 340 L N 1.278 122.468 121.223 -0.055 0.000 2.064 340 L HA -0.144 4.150 4.340 -0.076 0.000 0.216 340 L C 2.204 179.053 176.870 -0.035 0.000 1.077 340 L CA 2.130 56.947 54.840 -0.039 0.000 0.766 340 L CB -0.951 41.075 42.059 -0.055 0.000 0.890 340 L HN 0.055 nan 8.230 nan 0.000 0.435 341 G N -1.734 107.039 108.800 -0.044 0.000 2.776 341 G HA2 -0.033 3.882 3.960 -0.076 0.000 0.209 341 G HA3 -0.033 3.882 3.960 -0.076 0.000 0.209 341 G C 1.352 176.199 174.900 -0.089 0.000 1.145 341 G CA 0.761 45.833 45.100 -0.048 0.000 0.791 341 G HN 0.528 nan 8.290 nan 0.000 0.530 342 I N -1.116 119.385 120.570 -0.115 0.000 4.124 342 I HA 0.151 4.275 4.170 -0.076 0.000 0.311 342 I C 2.074 178.073 176.117 -0.197 0.000 1.259 342 I CA 0.019 61.177 61.300 -0.237 0.000 1.315 342 I CB 0.259 38.108 38.000 -0.251 0.000 1.223 342 I HN -0.091 nan 8.210 nan 0.000 0.441 343 E N 1.987 122.140 120.200 -0.077 0.000 2.106 343 E HA 0.008 4.313 4.350 -0.076 0.000 0.192 343 E C 0.935 177.528 176.600 -0.013 0.000 0.984 343 E CA 0.952 57.341 56.400 -0.019 0.000 0.806 343 E CB 0.183 29.909 29.700 0.044 0.000 0.750 343 E HN 0.524 nan 8.360 nan 0.000 0.458 344 I N -1.592 118.972 120.570 -0.010 0.000 2.863 344 I HA 0.458 4.582 4.170 -0.076 0.000 0.311 344 I C -2.587 173.517 176.117 -0.022 0.000 1.026 344 I CA -2.894 58.407 61.300 0.003 0.000 1.077 344 I CB 1.596 39.626 38.000 0.050 0.000 1.262 344 I HN -0.336 nan 8.210 nan 0.000 0.461 345 P HA 0.065 nan 4.420 nan 0.000 0.266 345 P C 0.359 177.662 177.300 0.005 0.000 1.195 345 P CA 0.095 63.194 63.100 -0.002 0.000 0.768 345 P CB 0.891 32.600 31.700 0.015 0.000 0.838 346 A N 3.493 126.316 122.820 0.005 0.000 1.908 346 A HA -0.243 4.032 4.320 -0.076 0.000 0.218 346 A C 1.714 179.338 177.584 0.067 0.000 1.181 346 A CA 1.758 53.807 52.037 0.020 0.000 0.627 346 A CB -1.197 17.810 19.000 0.013 0.000 0.818 346 A HN 0.579 nan 8.150 nan 0.000 0.445 347 E N 0.041 120.289 120.200 0.080 0.000 2.333 347 E HA -0.169 4.136 4.350 -0.076 0.000 0.200 347 E C 1.710 178.448 176.600 0.229 0.000 1.010 347 E CA 1.540 58.027 56.400 0.145 0.000 0.841 347 E CB -0.176 29.596 29.700 0.120 0.000 0.757 347 E HN 0.701 nan 8.360 nan 0.000 0.508 348 K N -0.443 120.018 120.400 0.102 0.000 2.335 348 K HA 0.104 4.378 4.320 -0.076 0.000 0.195 348 K C 1.838 178.379 176.600 -0.099 0.000 1.058 348 K CA 0.205 56.481 56.287 -0.018 0.000 0.988 348 K CB 0.366 32.844 32.500 -0.036 0.000 0.880 348 K HN -0.073 nan 8.250 nan 0.000 0.513 349 V N 2.541 122.454 119.914 -0.003 0.000 2.313 349 V HA -0.350 3.724 4.120 -0.076 0.000 0.253 349 V C 2.161 178.230 176.094 -0.042 0.000 1.070 349 V CA 2.369 64.655 62.300 -0.022 0.000 1.057 349 V CB -0.835 31.000 31.823 0.019 0.000 0.653 349 V HN 0.348 nan 8.190 nan 0.000 0.450 350 F N 0.575 120.504 119.950 -0.035 0.000 2.091 350 F HA -0.203 4.280 4.527 -0.073 0.000 0.299 350 F C 2.044 177.816 175.800 -0.048 0.000 1.103 350 F CA 1.794 59.772 58.000 -0.037 0.000 1.228 350 F CB -1.383 37.602 39.000 -0.025 0.000 0.984 350 F HN 0.106 nan 8.300 nan 0.000 0.477 351 L N 1.002 121.513 121.223 -1.186 0.000 1.990 351 L HA -0.249 4.045 4.340 -0.076 0.000 0.213 351 L C 3.063 179.702 176.870 -0.385 0.000 1.072 351 L CA 1.644 56.014 54.840 -0.783 0.000 0.755 351 L CB -1.439 40.182 42.059 -0.730 0.000 0.889 351 L HN 0.404 nan 8.230 nan 0.000 0.432 352 A N -0.375 122.263 122.820 -0.303 0.000 1.883 352 A HA -0.314 3.960 4.320 -0.076 0.000 0.217 352 A C 2.307 179.756 177.584 -0.224 0.000 1.186 352 A CA 2.142 54.037 52.037 -0.237 0.000 0.624 352 A CB -0.726 18.171 19.000 -0.173 0.000 0.822 352 A HN 0.587 nan 8.150 nan 0.000 0.444 353 Q N -0.320 119.384 119.800 -0.160 0.000 2.046 353 Q HA -0.194 4.100 4.340 -0.076 0.000 0.200 353 Q C 1.951 177.882 176.000 -0.116 0.000 0.975 353 Q CA 1.884 57.620 55.803 -0.112 0.000 0.836 353 Q CB -0.215 28.498 28.738 -0.042 0.000 0.896 353 Q HN 0.637 nan 8.270 nan 0.000 0.428 354 K N -0.050 120.289 120.400 -0.101 0.000 2.148 354 K HA -0.102 4.172 4.320 -0.076 0.000 0.204 354 K C 2.214 178.738 176.600 -0.126 0.000 1.050 354 K CA 1.181 57.423 56.287 -0.074 0.000 0.942 354 K CB -0.151 32.339 32.500 -0.017 0.000 0.724 354 K HN 0.351 nan 8.250 nan 0.000 0.446 355 M N 0.843 120.328 119.600 -0.193 0.000 2.064 355 M HA -0.147 4.287 4.480 -0.076 0.000 0.260 355 M C 1.965 178.071 176.300 -0.325 0.000 1.073 355 M CA 1.802 56.959 55.300 -0.239 0.000 1.124 355 M CB -0.281 32.151 32.600 -0.279 0.000 1.326 355 M HN 0.152 nan 8.290 nan 0.000 0.410 356 M N -0.110 119.222 119.600 -0.447 0.000 2.108 356 M HA -0.221 4.214 4.480 -0.076 0.000 0.261 356 M C 2.143 178.325 176.300 -0.198 0.000 1.066 356 M CA 1.559 56.489 55.300 -0.616 0.000 1.107 356 M CB -0.591 31.638 32.600 -0.617 0.000 1.356 356 M HN 0.267 nan 8.290 nan 0.000 0.406 357 I N -0.003 120.494 120.570 -0.123 0.000 2.226 357 I HA -0.208 3.917 4.170 -0.076 0.000 0.245 357 I C 2.613 178.711 176.117 -0.031 0.000 1.100 357 I CA 1.402 62.677 61.300 -0.043 0.000 1.374 357 I CB -0.903 37.074 38.000 -0.038 0.000 1.057 357 I HN 0.372 nan 8.210 nan 0.000 0.413 358 G N 0.508 109.272 108.800 -0.060 0.000 2.480 358 G HA2 -0.275 3.639 3.960 -0.076 0.000 0.216 358 G HA3 -0.275 3.639 3.960 -0.076 0.000 0.216 358 G C 1.762 176.654 174.900 -0.013 0.000 1.200 358 G CA 0.729 45.802 45.100 -0.044 0.000 0.782 358 G HN 0.225 nan 8.290 nan 0.000 0.554 359 R N -0.589 119.906 120.500 -0.008 0.000 2.080 359 R HA -0.070 4.224 4.340 -0.076 0.000 0.236 359 R C 2.815 179.192 176.300 0.129 0.000 1.137 359 R CA 1.649 57.803 56.100 0.090 0.000 0.943 359 R CB -0.938 29.487 30.300 0.208 0.000 0.846 359 R HN 0.426 nan 8.270 nan 0.000 0.431 360 C N 0.395 119.795 119.300 0.167 0.000 2.393 360 C HA -0.161 4.253 4.460 -0.076 0.000 0.276 360 C C 2.175 177.191 174.990 0.043 0.000 1.215 360 C CA 1.203 60.292 59.018 0.118 0.000 1.743 360 C CB -1.401 26.411 27.740 0.120 0.000 2.044 360 C HN 0.618 nan 8.230 nan 0.000 0.464 361 N N 0.535 119.248 118.700 0.022 0.000 2.060 361 N HA -0.223 4.472 4.740 -0.076 0.000 0.195 361 N C 1.557 177.056 175.510 -0.018 0.000 1.028 361 N CA 1.314 54.361 53.050 -0.005 0.000 0.861 361 N CB -0.324 38.159 38.487 -0.007 0.000 1.029 361 N HN 0.365 nan 8.380 nan 0.000 0.428 362 L N 0.943 122.165 121.223 -0.002 0.000 2.042 362 L HA -0.146 4.148 4.340 -0.076 0.000 0.210 362 L C 2.098 178.958 176.870 -0.016 0.000 1.076 362 L CA 1.493 56.329 54.840 -0.007 0.000 0.749 362 L CB -0.340 41.725 42.059 0.011 0.000 0.893 362 L HN 0.131 nan 8.230 nan 0.000 0.432 363 A N -1.638 121.180 122.820 -0.003 0.000 2.218 363 A HA 0.370 4.645 4.320 -0.076 0.000 0.209 363 A C 1.603 179.169 177.584 -0.031 0.000 1.168 363 A CA 0.583 52.614 52.037 -0.010 0.000 0.804 363 A CB -0.594 18.406 19.000 0.001 0.000 0.834 363 A HN 0.644 nan 8.150 nan 0.000 0.482 364 G N -0.148 108.624 108.800 -0.046 0.000 2.198 364 G HA2 -0.247 3.667 3.960 -0.076 0.000 0.257 364 G HA3 -0.247 3.667 3.960 -0.076 0.000 0.257 364 G C -0.027 174.854 174.900 -0.032 0.000 1.042 364 G CA 0.586 45.646 45.100 -0.067 0.000 0.791 364 G HN 0.582 nan 8.290 nan 0.000 0.502 365 K N 0.190 120.584 120.400 -0.010 0.000 2.156 365 K HA 0.491 4.765 4.320 -0.076 0.000 0.254 365 K C -2.644 173.964 176.600 0.013 0.000 0.950 365 K CA -2.189 54.100 56.287 0.003 0.000 0.849 365 K CB 1.927 34.427 32.500 0.001 0.000 1.100 365 K HN -0.064 nan 8.250 nan 0.000 0.434 366 P HA -0.037 nan 4.420 nan 0.000 0.265 366 P C -0.923 176.396 177.300 0.031 0.000 1.193 366 P CA -0.190 62.925 63.100 0.026 0.000 0.765 366 P CB 0.592 32.319 31.700 0.045 0.000 0.823 367 V N 5.036 124.965 119.914 0.025 0.000 2.540 367 V HA 0.394 4.468 4.120 -0.076 0.000 0.302 367 V C -0.773 175.319 176.094 -0.004 0.000 1.035 367 V CA -0.804 61.508 62.300 0.020 0.000 0.873 367 V CB 2.195 34.035 31.823 0.029 0.000 0.992 367 V HN 0.133 nan 8.190 nan 0.000 0.428 368 V N 6.259 126.150 119.914 -0.037 0.000 2.435 368 V HA 0.418 4.492 4.120 -0.076 0.000 0.290 368 V C 0.075 176.116 176.094 -0.088 0.000 1.030 368 V CA -0.511 61.742 62.300 -0.079 0.000 0.881 368 V CB 1.463 33.177 31.823 -0.183 0.000 0.983 368 V HN 1.020 nan 8.190 nan 0.000 0.445 369 C N 5.567 124.828 119.300 -0.066 0.000 2.319 369 C HA 0.912 5.326 4.460 -0.076 0.000 0.335 369 C C 0.402 175.350 174.990 -0.069 0.000 1.274 369 C CA 0.007 58.990 59.018 -0.058 0.000 1.806 369 C CB -0.316 27.407 27.740 -0.030 0.000 2.329 369 C HN 1.095 nan 8.230 nan 0.000 0.524 370 A N 4.091 126.865 122.820 -0.076 0.000 2.566 370 A HA 0.936 5.210 4.320 -0.076 0.000 0.292 370 A C -0.220 177.334 177.584 -0.050 0.000 1.112 370 A CA -0.086 51.905 52.037 -0.076 0.000 0.707 370 A CB 0.970 19.892 19.000 -0.130 0.000 1.302 370 A HN 1.563 nan 8.150 nan 0.000 0.409 371 T N 0.729 115.264 114.554 -0.032 0.000 0.571 371 T HA -0.082 4.222 4.350 -0.076 0.000 0.771 371 T C 0.070 174.768 174.700 -0.004 0.000 0.992 371 T CA 0.780 62.871 62.100 -0.015 0.000 4.060 371 T CB -1.428 67.425 68.868 -0.025 0.000 2.294 371 T HN 1.665 nan 8.240 nan 0.000 0.396 372 Q N -0.076 119.729 119.800 0.009 0.000 2.494 372 Q HA -0.262 4.032 4.340 -0.076 0.000 0.266 372 Q C 1.475 177.482 176.000 0.012 0.000 1.053 372 Q CA 1.437 57.248 55.803 0.013 0.000 1.029 372 Q CB -1.112 27.632 28.738 0.011 0.000 1.423 372 Q HN 0.848 nan 8.270 nan 0.000 0.516 373 M N -0.873 118.734 119.600 0.011 0.000 2.296 373 M HA -0.106 4.328 4.480 -0.076 0.000 0.265 373 M C 0.490 176.798 176.300 0.013 0.000 1.064 373 M CA 1.117 56.423 55.300 0.010 0.000 1.109 373 M CB 0.257 32.864 32.600 0.010 0.000 1.396 373 M HN 0.148 nan 8.290 nan 0.000 0.430 374 L N -0.470 120.764 121.223 0.019 0.000 3.165 374 L HA 0.192 4.486 4.340 -0.076 0.000 0.327 374 L C 1.107 177.993 176.870 0.027 0.000 1.294 374 L CA 0.140 54.992 54.840 0.021 0.000 0.838 374 L CB 0.002 42.077 42.059 0.027 0.000 1.274 374 L HN 0.007 nan 8.230 nan 0.000 0.590 375 E N 0.253 120.468 120.200 0.025 0.000 2.048 375 E HA -0.250 4.054 4.350 -0.076 0.000 0.202 375 E C 1.954 178.576 176.600 0.038 0.000 1.021 375 E CA 1.952 58.372 56.400 0.032 0.000 0.825 375 E CB 0.023 29.739 29.700 0.027 0.000 0.756 375 E HN 0.607 nan 8.360 nan 0.000 0.454 376 S N 0.808 116.524 115.700 0.026 0.000 2.423 376 S HA -0.187 4.237 4.470 -0.076 0.000 0.238 376 S C 1.958 176.580 174.600 0.037 0.000 1.028 376 S CA 1.348 59.563 58.200 0.025 0.000 1.000 376 S CB -0.493 62.711 63.200 0.006 0.000 0.797 376 S HN 0.222 nan 8.310 nan 0.000 0.487 377 M N 0.450 120.072 119.600 0.036 0.000 2.700 377 M HA 0.152 4.586 4.480 -0.076 0.000 0.249 377 M C 1.583 177.989 176.300 0.176 0.000 1.082 377 M CA 0.758 56.096 55.300 0.063 0.000 1.077 377 M CB -0.619 32.007 32.600 0.043 0.000 1.477 377 M HN 0.342 nan 8.290 nan 0.000 0.529 378 I N -0.515 120.133 120.570 0.130 0.000 2.614 378 I HA -0.218 3.907 4.170 -0.076 0.000 0.258 378 I C 1.873 178.097 176.117 0.177 0.000 1.189 378 I CA 1.104 62.484 61.300 0.134 0.000 1.462 378 I CB -0.012 38.036 38.000 0.080 0.000 1.092 378 I HN 0.249 nan 8.210 nan 0.000 0.442 379 T N -0.950 113.719 114.554 0.192 0.000 2.989 379 T HA 0.182 4.486 4.350 -0.076 0.000 0.250 379 T C 0.429 175.308 174.700 0.299 0.000 0.981 379 T CA -0.001 62.223 62.100 0.207 0.000 0.980 379 T CB 0.589 69.524 68.868 0.112 0.000 1.133 379 T HN 0.063 nan 8.240 nan 0.000 0.489 380 K N 1.655 122.141 120.400 0.143 0.000 2.208 380 K HA 0.398 4.672 4.320 -0.076 0.000 0.247 380 K C -2.273 173.999 176.600 -0.546 0.000 0.953 380 K CA -2.250 53.995 56.287 -0.070 0.000 0.837 380 K CB 1.568 34.029 32.500 -0.065 0.000 1.131 380 K HN -0.196 nan 8.250 nan 0.000 0.431 381 P HA 0.015 nan 4.420 nan 0.000 0.249 381 P C -0.523 176.462 177.300 -0.525 0.000 1.229 381 P CA 0.532 62.847 63.100 -1.308 0.000 0.788 381 P CB 0.510 31.605 31.700 -1.008 0.000 1.072 382 R N 0.475 120.785 120.500 -0.318 0.000 2.628 382 R HA 0.491 4.785 4.340 -0.076 0.000 0.288 382 R C -2.769 173.465 176.300 -0.111 0.000 0.980 382 R CA -2.411 53.588 56.100 -0.168 0.000 0.891 382 R CB 1.094 31.321 30.300 -0.122 0.000 1.188 382 R HN -0.006 nan 8.270 nan 0.000 0.450 383 P HA 0.173 nan 4.420 nan 0.000 0.278 383 P C -0.156 177.123 177.300 -0.034 0.000 1.258 383 P CA -0.336 62.739 63.100 -0.041 0.000 0.811 383 P CB 0.588 32.273 31.700 -0.025 0.000 1.063 384 T N -1.174 113.366 114.554 -0.023 0.000 2.849 384 T HA 0.211 4.515 4.350 -0.076 0.000 0.284 384 T C 1.421 176.110 174.700 -0.018 0.000 1.004 384 T CA -0.685 61.403 62.100 -0.020 0.000 1.021 384 T CB 0.451 69.311 68.868 -0.014 0.000 1.013 384 T HN 0.185 nan 8.240 nan 0.000 0.527 385 R N 0.979 121.468 120.500 -0.018 0.000 2.193 385 R HA -0.011 4.283 4.340 -0.076 0.000 0.229 385 R C 2.417 178.707 176.300 -0.017 0.000 1.110 385 R CA 1.297 57.386 56.100 -0.018 0.000 0.988 385 R CB -1.587 28.701 30.300 -0.019 0.000 0.871 385 R HN 0.847 nan 8.270 nan 0.000 0.458 386 A N 1.245 124.056 122.820 -0.016 0.000 1.970 386 A HA -0.095 4.179 4.320 -0.076 0.000 0.216 386 A C 1.934 179.511 177.584 -0.011 0.000 1.170 386 A CA 0.787 52.815 52.037 -0.015 0.000 0.645 386 A CB -0.077 18.914 19.000 -0.014 0.000 0.816 386 A HN 0.336 nan 8.150 nan 0.000 0.447 387 E N -0.785 119.410 120.200 -0.008 0.000 2.072 387 E HA -0.096 4.208 4.350 -0.076 0.000 0.190 387 E C 1.947 178.545 176.600 -0.003 0.000 0.982 387 E CA 1.275 57.673 56.400 -0.004 0.000 0.803 387 E CB -0.443 29.256 29.700 -0.002 0.000 0.755 387 E HN 0.460 nan 8.360 nan 0.000 0.453 388 T N 0.898 115.448 114.554 -0.007 0.000 2.570 388 T HA -0.279 4.026 4.350 -0.076 0.000 0.266 388 T C 2.105 176.803 174.700 -0.005 0.000 1.071 388 T CA 1.942 64.038 62.100 -0.006 0.000 1.172 388 T CB -0.478 68.384 68.868 -0.011 0.000 0.864 388 T HN 0.190 nan 8.240 nan 0.000 0.421 389 S N 0.603 116.298 115.700 -0.008 0.000 2.387 389 S HA -0.225 4.199 4.470 -0.076 0.000 0.230 389 S C 1.887 176.486 174.600 -0.002 0.000 1.035 389 S CA 2.296 60.492 58.200 -0.008 0.000 1.014 389 S CB -0.652 62.539 63.200 -0.014 0.000 0.836 389 S HN 0.553 nan 8.310 nan 0.000 0.466 390 D N 0.178 120.577 120.400 -0.001 0.000 2.097 390 D HA -0.068 4.526 4.640 -0.076 0.000 0.197 390 D C 1.957 178.262 176.300 0.008 0.000 0.984 390 D CA 1.359 55.361 54.000 0.004 0.000 0.826 390 D CB -0.451 40.351 40.800 0.003 0.000 0.973 390 D HN 0.296 nan 8.370 nan 0.000 0.460 391 V N 0.905 120.823 119.914 0.008 0.000 2.252 391 V HA -0.288 3.786 4.120 -0.076 0.000 0.249 391 V C 2.591 178.693 176.094 0.013 0.000 1.056 391 V CA 2.083 64.389 62.300 0.011 0.000 1.022 391 V CB -1.073 30.757 31.823 0.011 0.000 0.641 391 V HN 0.353 nan 8.190 nan 0.000 0.445 392 A N 0.228 123.055 122.820 0.012 0.000 1.851 392 A HA -0.270 4.004 4.320 -0.076 0.000 0.216 392 A C 2.066 179.665 177.584 0.026 0.000 1.195 392 A CA 2.167 54.214 52.037 0.017 0.000 0.622 392 A CB -0.856 18.151 19.000 0.013 0.000 0.831 392 A HN 0.620 nan 8.150 nan 0.000 0.444 393 N N 0.236 118.951 118.700 0.025 0.000 2.272 393 N HA -0.145 4.550 4.740 -0.076 0.000 0.185 393 N C 1.848 177.378 175.510 0.033 0.000 1.014 393 N CA 1.354 54.425 53.050 0.035 0.000 0.870 393 N CB -0.362 38.144 38.487 0.032 0.000 0.975 393 N HN 0.526 nan 8.380 nan 0.000 0.433 394 A N 0.791 123.625 122.820 0.024 0.000 1.898 394 A HA -0.045 4.230 4.320 -0.076 0.000 0.216 394 A C 2.547 180.142 177.584 0.020 0.000 1.181 394 A CA 0.935 52.983 52.037 0.018 0.000 0.620 394 A CB -0.636 18.370 19.000 0.010 0.000 0.819 394 A HN 0.082 nan 8.150 nan 0.000 0.442 395 V N -0.264 119.664 119.914 0.023 0.000 2.287 395 V HA -0.213 3.861 4.120 -0.076 0.000 0.248 395 V C 2.386 178.499 176.094 0.033 0.000 1.053 395 V CA 1.812 64.129 62.300 0.027 0.000 1.027 395 V CB -0.666 31.175 31.823 0.030 0.000 0.646 395 V HN 0.493 nan 8.190 nan 0.000 0.447 396 L N -0.143 121.106 121.223 0.043 0.000 2.465 396 L HA -0.062 4.233 4.340 -0.076 0.000 0.224 396 L C 1.884 178.782 176.870 0.047 0.000 1.145 396 L CA 1.579 56.455 54.840 0.060 0.000 0.834 396 L CB -1.127 40.983 42.059 0.086 0.000 0.944 396 L HN 0.350 nan 8.230 nan 0.000 0.451 397 D N -0.644 119.776 120.400 0.034 0.000 2.194 397 D HA 0.069 4.664 4.640 -0.076 0.000 0.204 397 D C 1.715 178.018 176.300 0.005 0.000 0.964 397 D CA 1.318 55.330 54.000 0.019 0.000 0.846 397 D CB 0.466 41.275 40.800 0.016 0.000 0.962 397 D HN 0.373 nan 8.370 nan 0.000 0.490 398 G N -0.380 108.426 108.800 0.009 0.000 2.370 398 G HA2 -0.023 3.892 3.960 -0.076 0.000 0.174 398 G HA3 -0.023 3.892 3.960 -0.076 0.000 0.174 398 G C 0.391 175.295 174.900 0.007 0.000 1.002 398 G CA 0.090 45.194 45.100 0.007 0.000 0.730 398 G HN 0.499 nan 8.290 nan 0.000 0.497 399 A N 0.516 123.340 122.820 0.006 0.000 2.531 399 A HA 0.474 4.748 4.320 -0.076 0.000 0.236 399 A C 1.177 178.765 177.584 0.007 0.000 1.062 399 A CA 1.047 53.086 52.037 0.003 0.000 0.760 399 A CB 0.253 19.253 19.000 -0.001 0.000 0.995 399 A HN 0.243 nan 8.150 nan 0.000 0.501 400 D N 0.287 120.690 120.400 0.006 0.000 2.183 400 D HA 0.025 4.619 4.640 -0.076 0.000 0.205 400 D C 0.149 176.456 176.300 0.011 0.000 0.962 400 D CA 1.245 55.250 54.000 0.007 0.000 0.849 400 D CB 0.140 40.946 40.800 0.010 0.000 0.978 400 D HN 0.573 nan 8.370 nan 0.000 0.488 401 C N 0.892 120.199 119.300 0.011 0.000 2.889 401 C HA 0.645 5.059 4.460 -0.076 0.000 0.307 401 C C -0.112 174.880 174.990 0.003 0.000 1.251 401 C CA -1.109 57.919 59.018 0.016 0.000 1.593 401 C CB 2.073 29.835 27.740 0.037 0.000 2.104 401 C HN 0.172 nan 8.230 nan 0.000 0.476 402 I N -0.255 120.321 120.570 0.010 0.000 2.740 402 I HA 0.754 4.878 4.170 -0.076 0.000 0.303 402 I C -0.846 175.275 176.117 0.008 0.000 1.044 402 I CA -0.774 60.528 61.300 0.003 0.000 1.064 402 I CB 1.739 39.747 38.000 0.012 0.000 1.249 402 I HN 0.689 nan 8.210 nan 0.000 0.433 403 M N 4.449 124.046 119.600 -0.004 0.000 2.762 403 M HA 0.686 5.120 4.480 -0.076 0.000 0.306 403 M C -1.666 174.649 176.300 0.024 0.000 1.223 403 M CA -0.801 54.504 55.300 0.008 0.000 0.896 403 M CB 2.516 35.099 32.600 -0.028 0.000 1.684 403 M HN 0.606 nan 8.290 nan 0.000 0.491 404 L N 0.485 121.734 121.223 0.043 0.000 2.455 404 L HA 0.513 4.807 4.340 -0.076 0.000 0.264 404 L C -0.614 176.294 176.870 0.062 0.000 0.968 404 L CA -0.259 54.610 54.840 0.049 0.000 0.827 404 L CB 2.407 44.500 42.059 0.056 0.000 1.317 404 L HN 0.791 nan 8.230 nan 0.000 0.407 405 S N 0.366 116.102 115.700 0.059 0.000 3.669 405 S HA 0.191 4.615 4.470 -0.076 0.000 0.171 405 S C 1.483 176.123 174.600 0.066 0.000 0.855 405 S CA 0.379 58.621 58.200 0.071 0.000 1.037 405 S CB -0.322 62.916 63.200 0.064 0.000 1.477 405 S HN 0.838 nan 8.310 nan 0.000 0.854 406 G N 1.738 110.573 108.800 0.057 0.000 2.513 406 G HA2 -0.286 3.628 3.960 -0.076 0.000 0.219 406 G HA3 -0.286 3.628 3.960 -0.076 0.000 0.219 406 G C 1.022 175.954 174.900 0.055 0.000 1.160 406 G CA 1.747 46.876 45.100 0.049 0.000 0.767 406 G HN 0.572 nan 8.290 nan 0.000 0.571 407 E N -0.146 120.090 120.200 0.060 0.000 2.187 407 E HA -0.117 4.188 4.350 -0.076 0.000 0.199 407 E C 2.640 179.285 176.600 0.075 0.000 1.004 407 E CA 1.875 58.319 56.400 0.073 0.000 0.813 407 E CB -0.270 29.473 29.700 0.070 0.000 0.736 407 E HN 0.659 nan 8.360 nan 0.000 0.468 408 T N -3.778 110.817 114.554 0.067 0.000 2.975 408 T HA 0.479 4.784 4.350 -0.076 0.000 0.257 408 T C 1.744 176.479 174.700 0.059 0.000 1.003 408 T CA 0.134 62.272 62.100 0.064 0.000 0.932 408 T CB 0.427 69.335 68.868 0.066 0.000 1.087 408 T HN 0.139 nan 8.240 nan 0.000 0.512 409 A N 2.833 125.690 122.820 0.061 0.000 1.874 409 A HA 0.200 4.474 4.320 -0.076 0.000 0.214 409 A C 2.113 179.718 177.584 0.035 0.000 1.189 409 A CA 1.014 53.087 52.037 0.061 0.000 0.615 409 A CB -0.151 18.892 19.000 0.072 0.000 0.830 409 A HN 0.556 nan 8.150 nan 0.000 0.443 410 K N -0.966 119.447 120.400 0.021 0.000 2.435 410 K HA 0.274 4.548 4.320 -0.076 0.000 0.199 410 K C 1.117 177.715 176.600 -0.003 0.000 1.153 410 K CA 0.333 56.620 56.287 0.000 0.000 0.974 410 K CB 0.196 32.688 32.500 -0.014 0.000 0.997 410 K HN 0.317 nan 8.250 nan 0.000 0.547 411 G N 1.287 110.096 108.800 0.016 0.000 2.684 411 G HA2 -0.053 3.861 3.960 -0.076 0.000 0.255 411 G HA3 -0.053 3.861 3.960 -0.076 0.000 0.255 411 G C 0.159 175.027 174.900 -0.054 0.000 1.219 411 G CA -0.430 44.680 45.100 0.017 0.000 0.901 411 G HN 0.082 nan 8.290 nan 0.000 0.548 412 N N -0.881 117.739 118.700 -0.134 0.000 2.461 412 N HA 0.040 4.735 4.740 -0.076 0.000 0.188 412 N C -0.159 174.886 175.510 -0.776 0.000 1.134 412 N CA 0.498 53.271 53.050 -0.461 0.000 0.878 412 N CB 0.169 38.278 38.487 -0.630 0.000 0.972 412 N HN 0.412 nan 8.380 nan 0.000 0.456 413 F N -0.119 119.841 119.950 0.017 0.000 2.576 413 F HA 0.322 4.805 4.527 -0.075 0.000 0.365 413 F C -1.628 174.185 175.800 0.022 0.000 1.506 413 F CA -1.526 56.485 58.000 0.018 0.000 1.113 413 F CB 1.519 40.530 39.000 0.018 0.000 1.293 413 F HN -0.133 nan 8.300 nan 0.000 0.540 414 P HA -0.142 nan 4.420 nan 0.000 0.213 414 P C 1.883 179.239 177.300 0.093 0.000 1.170 414 P CA 1.326 64.480 63.100 0.090 0.000 0.893 414 P CB 0.350 32.081 31.700 0.050 0.000 0.784 415 V N 0.795 120.759 119.914 0.084 0.000 2.282 415 V HA -0.242 3.832 4.120 -0.076 0.000 0.249 415 V C 2.500 178.649 176.094 0.092 0.000 1.057 415 V CA 2.327 64.672 62.300 0.076 0.000 1.032 415 V CB -1.647 30.216 31.823 0.068 0.000 0.645 415 V HN 0.088 nan 8.190 nan 0.000 0.447 416 E N 0.281 120.562 120.200 0.135 0.000 2.204 416 E HA -0.094 4.211 4.350 -0.076 0.000 0.195 416 E C 2.167 178.823 176.600 0.093 0.000 0.990 416 E CA 1.233 57.706 56.400 0.122 0.000 0.821 416 E CB -0.483 29.312 29.700 0.159 0.000 0.750 416 E HN 0.625 nan 8.360 nan 0.000 0.477 417 A N 0.281 123.167 122.820 0.109 0.000 1.897 417 A HA -0.101 4.173 4.320 -0.076 0.000 0.215 417 A C 2.411 180.038 177.584 0.071 0.000 1.181 417 A CA 0.997 53.083 52.037 0.082 0.000 0.620 417 A CB -0.592 18.462 19.000 0.091 0.000 0.821 417 A HN 0.143 nan 8.150 nan 0.000 0.443 418 V N 0.926 120.883 119.914 0.071 0.000 2.255 418 V HA -0.310 3.764 4.120 -0.076 0.000 0.247 418 V C 2.487 178.630 176.094 0.082 0.000 1.051 418 V CA 2.352 64.691 62.300 0.065 0.000 1.018 418 V CB -0.726 31.125 31.823 0.046 0.000 0.641 418 V HN 0.537 nan 8.190 nan 0.000 0.445 419 K N -0.696 119.749 120.400 0.075 0.000 2.059 419 K HA -0.295 3.979 4.320 -0.076 0.000 0.212 419 K C 2.138 178.813 176.600 0.126 0.000 1.050 419 K CA 2.086 58.432 56.287 0.097 0.000 0.927 419 K CB -0.466 32.078 32.500 0.073 0.000 0.714 419 K HN 0.334 nan 8.250 nan 0.000 0.447 420 M N 1.847 121.496 119.600 0.082 0.000 2.065 420 M HA -0.194 4.240 4.480 -0.076 0.000 0.259 420 M C 2.148 178.487 176.300 0.066 0.000 1.071 420 M CA 1.723 57.058 55.300 0.059 0.000 1.109 420 M CB -0.309 32.310 32.600 0.032 0.000 1.313 420 M HN 0.089 nan 8.290 nan 0.000 0.408 421 Q N -1.395 118.448 119.800 0.071 0.000 2.077 421 Q HA -0.300 3.995 4.340 -0.076 0.000 0.206 421 Q C 2.162 178.214 176.000 0.087 0.000 0.989 421 Q CA 2.298 58.141 55.803 0.066 0.000 0.853 421 Q CB -0.746 28.032 28.738 0.065 0.000 0.907 421 Q HN 0.763 nan 8.270 nan 0.000 0.418 422 H N 0.114 119.201 119.070 0.029 0.000 2.387 422 H HA -0.075 4.437 4.556 -0.074 0.000 0.299 422 H C 1.751 177.102 175.328 0.039 0.000 1.099 422 H CA 1.818 57.888 56.048 0.037 0.000 1.315 422 H CB -0.016 29.768 29.762 0.037 0.000 1.380 422 H HN 0.255 nan 8.280 nan 0.000 0.513 423 A N 0.253 123.064 122.820 -0.015 0.000 1.970 423 A HA 0.044 4.318 4.320 -0.076 0.000 0.216 423 A C 2.448 179.981 177.584 -0.086 0.000 1.170 423 A CA 1.075 53.058 52.037 -0.091 0.000 0.645 423 A CB -0.459 18.554 19.000 0.022 0.000 0.816 423 A HN 0.493 nan 8.150 nan 0.000 0.447 424 I N -0.171 120.376 120.570 -0.038 0.000 2.202 424 I HA -0.217 3.908 4.170 -0.076 0.000 0.242 424 I C 2.983 179.080 176.117 -0.034 0.000 1.091 424 I CA 0.913 62.198 61.300 -0.025 0.000 1.368 424 I CB -0.438 37.559 38.000 -0.005 0.000 1.058 424 I HN 0.319 nan 8.210 nan 0.000 0.410 425 A N 1.175 123.972 122.820 -0.039 0.000 1.884 425 A HA -0.266 4.008 4.320 -0.076 0.000 0.219 425 A C 2.432 179.994 177.584 -0.038 0.000 1.197 425 A CA 1.853 53.875 52.037 -0.025 0.000 0.637 425 A CB -0.735 18.258 19.000 -0.012 0.000 0.827 425 A HN 0.316 nan 8.150 nan 0.000 0.450 426 R N -0.646 119.785 120.500 -0.115 0.000 2.105 426 R HA -0.136 4.158 4.340 -0.076 0.000 0.239 426 R C 2.057 178.343 176.300 -0.024 0.000 1.135 426 R CA 1.487 57.535 56.100 -0.086 0.000 0.967 426 R CB -0.364 29.830 30.300 -0.178 0.000 0.861 426 R HN 0.643 nan 8.270 nan 0.000 0.442 427 E N 0.385 120.569 120.200 -0.027 0.000 2.072 427 E HA -0.090 4.214 4.350 -0.076 0.000 0.190 427 E C 2.028 178.641 176.600 0.021 0.000 0.982 427 E CA 1.031 57.431 56.400 -0.000 0.000 0.803 427 E CB -0.155 29.540 29.700 -0.008 0.000 0.755 427 E HN 0.289 nan 8.360 nan 0.000 0.453 428 A N 1.646 124.477 122.820 0.018 0.000 1.933 428 A HA -0.218 4.056 4.320 -0.076 0.000 0.218 428 A C 2.002 179.621 177.584 0.059 0.000 1.175 428 A CA 1.539 53.598 52.037 0.037 0.000 0.628 428 A CB -0.452 18.567 19.000 0.031 0.000 0.814 428 A HN 0.192 nan 8.150 nan 0.000 0.444 429 E N -0.367 119.870 120.200 0.060 0.000 2.150 429 E HA -0.035 4.269 4.350 -0.076 0.000 0.193 429 E C 2.006 178.691 176.600 0.141 0.000 0.985 429 E CA 0.811 57.268 56.400 0.095 0.000 0.814 429 E CB -0.222 29.538 29.700 0.101 0.000 0.752 429 E HN 0.613 nan 8.360 nan 0.000 0.466 430 A N 0.602 123.495 122.820 0.122 0.000 2.239 430 A HA 0.147 4.421 4.320 -0.076 0.000 0.209 430 A C 2.010 179.692 177.584 0.163 0.000 1.171 430 A CA 1.032 53.160 52.037 0.152 0.000 0.768 430 A CB -0.119 18.942 19.000 0.102 0.000 0.790 430 A HN 0.248 nan 8.150 nan 0.000 0.478 431 A N -0.778 122.126 122.820 0.139 0.000 2.220 431 A HA 0.442 4.716 4.320 -0.076 0.000 0.211 431 A C 0.834 178.589 177.584 0.285 0.000 1.176 431 A CA 0.019 52.159 52.037 0.172 0.000 0.834 431 A CB -0.193 18.867 19.000 0.099 0.000 0.868 431 A HN 0.204 nan 8.150 nan 0.000 0.488 432 V N 0.321 120.314 119.914 0.132 0.000 2.720 432 V HA -0.134 3.940 4.120 -0.076 0.000 0.307 432 V C 0.518 176.588 176.094 -0.040 0.000 1.071 432 V CA 0.593 62.872 62.300 -0.034 0.000 1.199 432 V CB -0.078 31.532 31.823 -0.355 0.000 0.900 432 V HN 0.491 nan 8.190 nan 0.000 0.494 433 Y N 5.365 125.494 120.300 -0.286 0.000 2.832 433 Y HA 0.280 4.796 4.550 -0.056 0.000 0.372 433 Y C 1.609 177.399 175.900 -0.184 0.000 1.238 433 Y CA -0.954 56.907 58.100 -0.399 0.000 1.713 433 Y CB -0.979 37.065 38.460 -0.695 0.000 1.809 433 Y HN 0.782 nan 8.280 nan 0.000 0.472 434 H N 0.807 119.888 119.070 0.019 0.000 2.297 434 H HA -0.340 4.172 4.556 -0.074 0.000 0.289 434 H C 2.267 177.451 175.328 -0.238 0.000 1.105 434 H CA 2.185 58.223 56.048 -0.017 0.000 1.219 434 H CB -0.000 29.849 29.762 0.145 0.000 1.351 434 H HN 0.500 nan 8.280 nan 0.000 0.481 435 R N 0.791 121.121 120.500 -0.282 0.000 2.317 435 R HA -0.315 3.979 4.340 -0.076 0.000 0.222 435 R C 2.456 178.461 176.300 -0.491 0.000 1.087 435 R CA 2.514 58.325 56.100 -0.481 0.000 0.840 435 R CB -0.544 29.364 30.300 -0.654 0.000 0.874 435 R HN 0.422 nan 8.270 nan 0.000 0.418 436 Q N -0.355 118.946 119.800 -0.831 0.000 2.156 436 Q HA -0.241 4.054 4.340 -0.076 0.000 0.211 436 Q C 2.208 178.071 176.000 -0.230 0.000 0.995 436 Q CA 2.152 57.676 55.803 -0.465 0.000 0.877 436 Q CB -0.183 28.345 28.738 -0.351 0.000 0.920 436 Q HN 0.399 nan 8.270 nan 0.000 0.416 437 L N -0.158 120.961 121.223 -0.173 0.000 1.976 437 L HA -0.166 4.128 4.340 -0.076 0.000 0.209 437 L C 2.073 179.002 176.870 0.099 0.000 1.071 437 L CA 1.843 56.668 54.840 -0.025 0.000 0.746 437 L CB -1.107 40.956 42.059 0.007 0.000 0.890 437 L HN 0.314 nan 8.230 nan 0.000 0.432 438 F N 0.800 120.713 119.950 -0.060 0.000 2.069 438 F HA -0.210 4.270 4.527 -0.078 0.000 0.298 438 F C 2.475 178.247 175.800 -0.047 0.000 1.113 438 F CA 1.988 59.983 58.000 -0.009 0.000 1.214 438 F CB -0.701 38.235 39.000 -0.105 0.000 0.978 438 F HN 0.290 nan 8.300 nan 0.000 0.474 439 E N 0.041 120.105 120.200 -0.227 0.000 2.048 439 E HA -0.272 4.032 4.350 -0.076 0.000 0.202 439 E C 2.208 178.693 176.600 -0.191 0.000 1.021 439 E CA 1.895 58.109 56.400 -0.310 0.000 0.825 439 E CB -0.321 29.238 29.700 -0.235 0.000 0.756 439 E HN 0.549 nan 8.360 nan 0.000 0.454 440 E N 0.303 120.438 120.200 -0.109 0.000 2.058 440 E HA -0.213 4.091 4.350 -0.076 0.000 0.194 440 E C 2.342 178.930 176.600 -0.021 0.000 0.997 440 E CA 0.939 57.300 56.400 -0.065 0.000 0.801 440 E CB -0.157 29.506 29.700 -0.060 0.000 0.746 440 E HN 0.243 nan 8.360 nan 0.000 0.450 441 L N 0.455 121.705 121.223 0.045 0.000 1.961 441 L HA -0.191 4.104 4.340 -0.076 0.000 0.210 441 L C 2.679 179.632 176.870 0.138 0.000 1.072 441 L CA 1.193 56.108 54.840 0.125 0.000 0.749 441 L CB -0.540 41.671 42.059 0.253 0.000 0.889 441 L HN 0.037 nan 8.230 nan 0.000 0.432 442 R N -0.126 120.416 120.500 0.070 0.000 2.206 442 R HA -0.311 3.983 4.340 -0.076 0.000 0.240 442 R C 2.435 178.712 176.300 -0.038 0.000 1.117 442 R CA 2.379 58.439 56.100 -0.066 0.000 0.915 442 R CB -0.653 29.395 30.300 -0.420 0.000 0.888 442 R HN 0.267 nan 8.270 nan 0.000 0.432 443 R N -0.190 120.257 120.500 -0.088 0.000 2.112 443 R HA -0.210 4.084 4.340 -0.076 0.000 0.242 443 R C 2.287 178.573 176.300 -0.023 0.000 1.137 443 R CA 2.042 58.102 56.100 -0.066 0.000 0.944 443 R CB -0.359 29.896 30.300 -0.076 0.000 0.857 443 R HN 0.371 nan 8.270 nan 0.000 0.435 444 A N 0.589 123.405 122.820 -0.006 0.000 1.898 444 A HA 0.141 4.415 4.320 -0.076 0.000 0.216 444 A C 1.099 178.699 177.584 0.026 0.000 1.181 444 A CA 0.926 52.967 52.037 0.005 0.000 0.620 444 A CB -0.588 18.413 19.000 0.003 0.000 0.819 444 A HN 0.485 nan 8.150 nan 0.000 0.442 445 A N 1.521 124.378 122.820 0.061 0.000 2.546 445 A HA 0.452 4.727 4.320 -0.076 0.000 0.243 445 A C -1.745 175.880 177.584 0.068 0.000 1.063 445 A CA -0.737 51.353 52.037 0.089 0.000 0.757 445 A CB -0.432 18.691 19.000 0.206 0.000 0.991 445 A HN 0.427 nan 8.150 nan 0.000 0.503 446 P HA 0.266 nan 4.420 nan 0.000 0.274 446 P C -0.063 177.265 177.300 0.048 0.000 1.246 446 P CA -0.444 62.679 63.100 0.038 0.000 0.795 446 P CB 0.471 32.190 31.700 0.031 0.000 1.006 447 L N 0.239 121.482 121.223 0.032 0.000 2.503 447 L HA 0.139 4.433 4.340 -0.076 0.000 0.287 447 L C 1.205 178.102 176.870 0.044 0.000 1.252 447 L CA 0.872 55.732 54.840 0.032 0.000 0.835 447 L CB -0.214 41.857 42.059 0.020 0.000 1.099 447 L HN 0.536 nan 8.230 nan 0.000 0.516 448 S N 0.240 115.969 115.700 0.049 0.000 2.651 448 S HA 0.576 5.000 4.470 -0.076 0.000 0.279 448 S C -0.131 174.497 174.600 0.047 0.000 1.148 448 S CA -0.758 57.474 58.200 0.055 0.000 0.837 448 S CB 2.085 65.332 63.200 0.078 0.000 1.138 448 S HN 0.640 nan 8.310 nan 0.000 0.478 449 R N 0.581 121.110 120.500 0.049 0.000 2.531 449 R HA 0.320 4.614 4.340 -0.076 0.000 0.316 449 R C -0.899 175.435 176.300 0.056 0.000 0.955 449 R CA -0.036 56.091 56.100 0.045 0.000 1.120 449 R CB 0.328 30.650 30.300 0.037 0.000 1.361 449 R HN 0.658 nan 8.270 nan 0.000 0.534 450 D N 0.161 120.600 120.400 0.066 0.000 2.325 450 D HA 0.127 4.721 4.640 -0.076 0.000 0.251 450 D C -1.690 174.660 176.300 0.084 0.000 1.196 450 D CA -2.318 51.729 54.000 0.077 0.000 0.866 450 D CB 1.688 42.538 40.800 0.084 0.000 1.101 450 D HN -0.119 nan 8.370 nan 0.000 0.476 451 P HA -0.195 nan 4.420 nan 0.000 0.218 451 P C 1.084 178.445 177.300 0.103 0.000 1.152 451 P CA 1.606 64.768 63.100 0.104 0.000 0.857 451 P CB 0.115 31.903 31.700 0.147 0.000 0.787 452 T N -0.650 113.966 114.554 0.104 0.000 2.652 452 T HA -0.184 4.121 4.350 -0.076 0.000 0.267 452 T C 1.644 176.386 174.700 0.070 0.000 1.039 452 T CA 1.262 63.412 62.100 0.083 0.000 1.153 452 T CB -0.767 68.142 68.868 0.069 0.000 0.863 452 T HN 0.297 nan 8.240 nan 0.000 0.428 453 E N 0.514 120.762 120.200 0.080 0.000 2.077 453 E HA -0.106 4.199 4.350 -0.076 0.000 0.193 453 E C 2.478 179.135 176.600 0.095 0.000 0.989 453 E CA 1.011 57.481 56.400 0.118 0.000 0.800 453 E CB -0.321 29.464 29.700 0.140 0.000 0.746 453 E HN 0.305 nan 8.360 nan 0.000 0.452 454 V N 1.250 121.206 119.914 0.069 0.000 2.287 454 V HA -0.281 3.794 4.120 -0.076 0.000 0.248 454 V C 2.402 178.513 176.094 0.029 0.000 1.053 454 V CA 2.297 64.622 62.300 0.042 0.000 1.027 454 V CB -0.993 30.857 31.823 0.045 0.000 0.646 454 V HN 0.317 nan 8.190 nan 0.000 0.447 455 T N 0.427 115.010 114.554 0.047 0.000 2.708 455 T HA -0.142 4.162 4.350 -0.076 0.000 0.266 455 T C 2.096 176.812 174.700 0.026 0.000 1.037 455 T CA 1.583 63.708 62.100 0.042 0.000 1.146 455 T CB -0.534 68.371 68.868 0.063 0.000 0.865 455 T HN 0.571 nan 8.240 nan 0.000 0.435 456 A N 1.514 124.358 122.820 0.039 0.000 1.851 456 A HA -0.082 4.193 4.320 -0.076 0.000 0.216 456 A C 2.336 179.914 177.584 -0.011 0.000 1.195 456 A CA 1.722 53.788 52.037 0.047 0.000 0.622 456 A CB -1.035 18.034 19.000 0.115 0.000 0.831 456 A HN 0.526 nan 8.150 nan 0.000 0.444 457 I N -0.544 119.965 120.570 -0.102 0.000 2.361 457 I HA -0.166 3.959 4.170 -0.076 0.000 0.251 457 I C 2.260 178.328 176.117 -0.083 0.000 1.133 457 I CA 1.567 62.686 61.300 -0.301 0.000 1.413 457 I CB -0.362 37.331 38.000 -0.513 0.000 1.073 457 I HN 0.329 nan 8.210 nan 0.000 0.424 458 G N 0.097 108.873 108.800 -0.040 0.000 2.418 458 G HA2 -0.262 3.652 3.960 -0.076 0.000 0.217 458 G HA3 -0.262 3.652 3.960 -0.076 0.000 0.217 458 G C 1.751 176.649 174.900 -0.003 0.000 1.158 458 G CA 0.688 45.787 45.100 -0.002 0.000 0.771 458 G HN 0.561 nan 8.290 nan 0.000 0.545 459 A N 0.209 123.018 122.820 -0.018 0.000 1.908 459 A HA 0.026 4.300 4.320 -0.076 0.000 0.218 459 A C 2.626 180.163 177.584 -0.078 0.000 1.181 459 A CA 1.965 53.979 52.037 -0.037 0.000 0.627 459 A CB -0.745 18.235 19.000 -0.034 0.000 0.818 459 A HN 0.270 nan 8.150 nan 0.000 0.445 460 V N 0.125 119.978 119.914 -0.102 0.000 2.255 460 V HA -0.299 3.775 4.120 -0.076 0.000 0.247 460 V C 2.620 178.632 176.094 -0.137 0.000 1.051 460 V CA 2.574 64.742 62.300 -0.220 0.000 1.018 460 V CB -0.853 30.791 31.823 -0.300 0.000 0.641 460 V HN 0.764 nan 8.190 nan 0.000 0.445 461 E N 0.756 120.996 120.200 0.067 0.000 2.097 461 E HA -0.238 4.066 4.350 -0.076 0.000 0.196 461 E C 2.065 178.749 176.600 0.140 0.000 1.000 461 E CA 1.907 58.456 56.400 0.247 0.000 0.804 461 E CB -0.525 29.316 29.700 0.236 0.000 0.740 461 E HN 0.537 nan 8.360 nan 0.000 0.454 462 A N 0.781 123.626 122.820 0.042 0.000 1.902 462 A HA -0.021 4.253 4.320 -0.076 0.000 0.217 462 A C 2.478 180.047 177.584 -0.025 0.000 1.181 462 A CA 2.096 54.141 52.037 0.014 0.000 0.623 462 A CB -1.151 17.843 19.000 -0.009 0.000 0.818 462 A HN 0.421 nan 8.150 nan 0.000 0.443 463 A N -0.674 122.079 122.820 -0.111 0.000 1.869 463 A HA -0.157 4.117 4.320 -0.076 0.000 0.218 463 A C 2.020 179.457 177.584 -0.245 0.000 1.203 463 A CA 1.781 53.677 52.037 -0.235 0.000 0.638 463 A CB -1.017 17.742 19.000 -0.402 0.000 0.831 463 A HN 0.516 nan 8.150 nan 0.000 0.450 464 F N -0.130 119.765 119.950 -0.093 0.000 2.095 464 F HA -0.220 4.262 4.527 -0.076 0.000 0.298 464 F C 2.367 178.156 175.800 -0.020 0.000 1.104 464 F CA 1.865 59.830 58.000 -0.059 0.000 1.232 464 F CB -0.162 38.824 39.000 -0.024 0.000 0.987 464 F HN 0.148 nan 8.300 nan 0.000 0.475 465 K N 0.771 121.278 120.400 0.179 0.000 2.152 465 K HA -0.190 4.084 4.320 -0.076 0.000 0.206 465 K C 1.568 178.209 176.600 0.068 0.000 1.048 465 K CA 1.808 58.163 56.287 0.113 0.000 0.933 465 K CB -0.667 31.881 32.500 0.080 0.000 0.721 465 K HN 0.465 nan 8.250 nan 0.000 0.447 466 C N -3.447 115.873 119.300 0.033 0.000 3.243 466 C HA 0.454 4.868 4.460 -0.076 0.000 0.286 466 C C 0.619 175.607 174.990 -0.004 0.000 1.373 466 C CA -0.698 58.327 59.018 0.011 0.000 1.749 466 C CB -1.683 26.054 27.740 -0.004 0.000 2.313 466 C HN 0.412 nan 8.230 nan 0.000 0.644 467 C N 2.346 121.642 119.300 -0.007 0.000 4.235 467 C HA 0.027 4.441 4.460 -0.076 0.000 0.301 467 C C 1.434 176.381 174.990 -0.072 0.000 1.409 467 C CA 0.328 59.324 59.018 -0.036 0.000 2.024 467 C CB -3.095 24.643 27.740 -0.002 0.000 1.286 467 C HN 1.237 nan 8.230 nan 0.000 0.746 468 A N 0.233 122.991 122.820 -0.103 0.000 2.616 468 A HA 0.336 4.610 4.320 -0.076 0.000 0.234 468 A C 1.429 178.944 177.584 -0.116 0.000 1.024 468 A CA 1.225 53.196 52.037 -0.110 0.000 0.758 468 A CB 0.202 19.115 19.000 -0.145 0.000 0.939 468 A HN 1.974 nan 8.150 nan 0.000 0.510 469 A N 2.263 125.033 122.820 -0.084 0.000 1.969 469 A HA 0.427 4.701 4.320 -0.076 0.000 0.218 469 A C 1.221 178.737 177.584 -0.114 0.000 1.169 469 A CA 2.055 54.046 52.037 -0.077 0.000 0.635 469 A CB -0.398 18.577 19.000 -0.042 0.000 0.810 469 A HN 2.612 nan 8.150 nan 0.000 0.445 470 A N -1.905 120.841 122.820 -0.123 0.000 2.544 470 A HA 0.606 4.881 4.320 -0.076 0.000 0.291 470 A C -1.409 176.102 177.584 -0.123 0.000 1.055 470 A CA -0.572 51.377 52.037 -0.146 0.000 0.651 470 A CB 0.238 19.148 19.000 -0.150 0.000 1.296 470 A HN 0.280 nan 8.150 nan 0.000 0.431 471 I N 0.885 121.385 120.570 -0.118 0.000 2.406 471 I HA 0.450 4.574 4.170 -0.076 0.000 0.290 471 I C -0.872 175.209 176.117 -0.060 0.000 0.999 471 I CA -0.324 60.923 61.300 -0.089 0.000 1.124 471 I CB 1.729 39.671 38.000 -0.096 0.000 1.289 471 I HN 0.464 nan 8.210 nan 0.000 0.441 472 I N 7.235 127.779 120.570 -0.043 0.000 2.359 472 I HA 0.285 4.409 4.170 -0.076 0.000 0.284 472 I C -0.320 175.789 176.117 -0.014 0.000 1.018 472 I CA -0.742 60.543 61.300 -0.024 0.000 1.173 472 I CB 1.153 39.139 38.000 -0.023 0.000 1.326 472 I HN 0.247 nan 8.210 nan 0.000 0.462 473 V N 5.324 125.236 119.914 -0.002 0.000 2.612 473 V HA 0.467 4.542 4.120 -0.076 0.000 0.301 473 V C -0.239 175.862 176.094 0.013 0.000 1.046 473 V CA -0.945 61.358 62.300 0.005 0.000 0.946 473 V CB 1.817 33.645 31.823 0.008 0.000 1.003 473 V HN 0.342 nan 8.190 nan 0.000 0.459 474 L N 3.328 124.557 121.223 0.011 0.000 2.257 474 L HA 0.673 4.967 4.340 -0.076 0.000 0.290 474 L C 0.307 177.200 176.870 0.038 0.000 1.044 474 L CA 0.671 55.519 54.840 0.014 0.000 0.810 474 L CB 1.232 43.284 42.059 -0.011 0.000 1.193 474 L HN 1.009 nan 8.230 nan 0.000 0.425 475 T N 0.819 115.401 114.554 0.045 0.000 2.916 475 T HA 0.384 4.689 4.350 -0.076 0.000 0.298 475 T C 0.839 175.574 174.700 0.058 0.000 1.031 475 T CA -0.305 61.827 62.100 0.053 0.000 0.993 475 T CB 1.192 70.087 68.868 0.045 0.000 1.045 475 T HN 0.625 nan 8.240 nan 0.000 0.454 476 T N 2.248 116.838 114.554 0.060 0.000 2.894 476 T HA 0.047 4.351 4.350 -0.076 0.000 0.258 476 T C 1.764 176.490 174.700 0.043 0.000 1.043 476 T CA 1.516 63.647 62.100 0.052 0.000 1.141 476 T CB -0.091 68.804 68.868 0.045 0.000 0.873 476 T HN 0.840 nan 8.240 nan 0.000 0.449 477 T N -2.152 112.430 114.554 0.045 0.000 3.043 477 T HA 0.523 4.827 4.350 -0.076 0.000 0.272 477 T C 1.662 176.396 174.700 0.056 0.000 0.990 477 T CA 0.722 62.845 62.100 0.038 0.000 0.897 477 T CB 0.523 69.402 68.868 0.018 0.000 1.111 477 T HN 0.442 nan 8.240 nan 0.000 0.529 478 G N 1.497 110.335 108.800 0.063 0.000 2.268 478 G HA2 -0.398 3.517 3.960 -0.076 0.000 0.240 478 G HA3 -0.398 3.517 3.960 -0.076 0.000 0.240 478 G C 0.679 175.626 174.900 0.078 0.000 1.010 478 G CA 0.808 45.939 45.100 0.052 0.000 0.618 478 G HN 0.633 nan 8.290 nan 0.000 0.516 479 H N 1.571 120.637 119.070 -0.006 0.000 2.400 479 H HA -0.057 4.453 4.556 -0.076 0.000 0.295 479 H C 2.692 178.023 175.328 0.005 0.000 1.118 479 H CA 2.768 58.813 56.048 -0.006 0.000 1.256 479 H CB -0.179 29.575 29.762 -0.014 0.000 1.365 479 H HN 0.446 nan 8.280 nan 0.000 0.502 480 S N -0.653 115.025 115.700 -0.037 0.000 2.414 480 S HA 0.009 4.434 4.470 -0.076 0.000 0.227 480 S C 2.385 176.947 174.600 -0.064 0.000 1.022 480 S CA 0.577 58.730 58.200 -0.078 0.000 0.958 480 S CB -0.266 62.935 63.200 0.002 0.000 0.797 480 S HN 0.656 nan 8.310 nan 0.000 0.493 481 A N 1.540 124.339 122.820 -0.035 0.000 1.898 481 A HA -0.167 4.107 4.320 -0.076 0.000 0.216 481 A C 2.091 179.643 177.584 -0.053 0.000 1.181 481 A CA 1.659 53.676 52.037 -0.033 0.000 0.620 481 A CB -0.759 18.227 19.000 -0.024 0.000 0.819 481 A HN 0.535 nan 8.150 nan 0.000 0.442 482 Q N -0.181 119.581 119.800 -0.064 0.000 2.077 482 Q HA -0.187 4.107 4.340 -0.076 0.000 0.206 482 Q C 1.990 177.929 176.000 -0.102 0.000 0.989 482 Q CA 1.883 57.643 55.803 -0.072 0.000 0.853 482 Q CB -0.331 28.380 28.738 -0.046 0.000 0.907 482 Q HN 0.663 nan 8.270 nan 0.000 0.418 483 L N 0.244 121.371 121.223 -0.160 0.000 2.013 483 L HA -0.266 4.028 4.340 -0.076 0.000 0.212 483 L C 2.545 179.422 176.870 0.012 0.000 1.073 483 L CA 1.216 55.989 54.840 -0.112 0.000 0.753 483 L CB -0.584 41.393 42.059 -0.137 0.000 0.890 483 L HN 0.369 nan 8.230 nan 0.000 0.432 484 L N -0.373 120.861 121.223 0.018 0.000 2.012 484 L HA -0.242 4.052 4.340 -0.076 0.000 0.210 484 L C 2.932 179.829 176.870 0.046 0.000 1.073 484 L CA 1.809 56.686 54.840 0.062 0.000 0.748 484 L CB -0.669 41.392 42.059 0.005 0.000 0.891 484 L HN 0.415 nan 8.230 nan 0.000 0.431 485 S N -0.527 115.165 115.700 -0.014 0.000 2.368 485 S HA -0.253 4.172 4.470 -0.076 0.000 0.225 485 S C 2.069 176.647 174.600 -0.036 0.000 1.030 485 S CA 0.806 58.992 58.200 -0.024 0.000 0.999 485 S CB -0.548 62.625 63.200 -0.044 0.000 0.844 485 S HN 0.277 nan 8.310 nan 0.000 0.459 486 R N 0.378 120.816 120.500 -0.103 0.000 2.270 486 R HA -0.247 4.047 4.340 -0.076 0.000 0.260 486 R C 1.710 177.848 176.300 -0.270 0.000 1.127 486 R CA 2.526 58.480 56.100 -0.244 0.000 0.969 486 R CB -0.709 29.318 30.300 -0.456 0.000 0.918 486 R HN 0.689 nan 8.270 nan 0.000 0.455 487 Y N -0.462 119.872 120.300 0.056 0.000 2.490 487 Y HA 0.144 4.648 4.550 -0.077 0.000 0.281 487 Y C 0.444 176.379 175.900 0.058 0.000 1.174 487 Y CA -0.238 57.929 58.100 0.111 0.000 1.295 487 Y CB 0.485 39.026 38.460 0.135 0.000 1.062 487 Y HN -0.016 nan 8.280 nan 0.000 0.522 488 R N -1.257 119.315 120.500 0.121 0.000 3.246 488 R HA -0.124 4.170 4.340 -0.076 0.000 0.260 488 R C -3.013 173.348 176.300 0.101 0.000 1.034 488 R CA -0.006 56.173 56.100 0.133 0.000 0.691 488 R CB -2.492 27.933 30.300 0.209 0.000 1.186 488 R HN 0.274 nan 8.270 nan 0.000 0.416 489 P HA 0.017 nan 4.420 nan 0.000 0.270 489 P C 0.843 177.969 177.300 -0.291 0.000 1.227 489 P CA -0.099 62.798 63.100 -0.338 0.000 0.788 489 P CB 0.533 32.035 31.700 -0.331 0.000 0.926 490 R N 1.473 121.611 120.500 -0.603 0.000 2.127 490 R HA 0.158 4.452 4.340 -0.076 0.000 0.217 490 R C 0.721 176.835 176.300 -0.310 0.000 1.074 490 R CA 0.475 56.279 56.100 -0.493 0.000 0.991 490 R CB -0.406 29.521 30.300 -0.622 0.000 0.895 490 R HN 0.541 nan 8.270 nan 0.000 0.450 491 A N 1.048 123.640 122.820 -0.380 0.000 2.386 491 A HA 0.528 4.803 4.320 -0.076 0.000 0.248 491 A C -0.100 177.373 177.584 -0.186 0.000 1.082 491 A CA 0.022 51.902 52.037 -0.262 0.000 0.789 491 A CB 0.302 19.136 19.000 -0.276 0.000 1.025 491 A HN 0.524 nan 8.150 nan 0.000 0.490 492 A N 0.974 123.682 122.820 -0.187 0.000 2.425 492 A HA 0.489 4.764 4.320 -0.076 0.000 0.249 492 A C -0.045 177.483 177.584 -0.093 0.000 1.084 492 A CA -0.239 51.708 52.037 -0.149 0.000 0.781 492 A CB 0.072 18.718 19.000 -0.590 0.000 1.019 492 A HN 1.081 nan 8.150 nan 0.000 0.490 493 V N 4.879 124.828 119.914 0.059 0.000 2.304 493 V HA 0.149 4.223 4.120 -0.076 0.000 0.262 493 V C 0.019 176.160 176.094 0.079 0.000 1.061 493 V CA 0.098 62.411 62.300 0.021 0.000 0.872 493 V CB -0.076 31.746 31.823 -0.002 0.000 1.077 493 V HN 0.660 nan 8.190 nan 0.000 0.480 494 I N 4.602 125.175 120.570 0.005 0.000 2.363 494 I HA 0.420 4.544 4.170 -0.076 0.000 0.292 494 I C 0.750 176.897 176.117 0.049 0.000 1.075 494 I CA 0.212 61.534 61.300 0.037 0.000 1.333 494 I CB 0.959 38.952 38.000 -0.012 0.000 1.415 494 I HN 0.592 nan 8.210 nan 0.000 0.502 495 A N 7.313 130.176 122.820 0.073 0.000 2.258 495 A HA 0.655 4.929 4.320 -0.076 0.000 0.316 495 A C -0.403 177.237 177.584 0.093 0.000 1.279 495 A CA -0.471 51.600 52.037 0.057 0.000 0.876 495 A CB 0.711 19.729 19.000 0.030 0.000 1.170 495 A HN 0.462 nan 8.150 nan 0.000 0.520 496 V N 2.182 122.151 119.914 0.091 0.000 2.481 496 V HA 0.782 4.856 4.120 -0.076 0.000 0.286 496 V C 0.482 176.640 176.094 0.108 0.000 1.042 496 V CA -0.110 62.273 62.300 0.140 0.000 0.928 496 V CB 1.405 33.306 31.823 0.130 0.000 0.986 496 V HN 0.984 nan 8.190 nan 0.000 0.462 497 T N 3.686 118.329 114.554 0.149 0.000 2.942 497 T HA 0.373 4.677 4.350 -0.076 0.000 0.327 497 T C 0.381 175.168 174.700 0.146 0.000 1.360 497 T CA -0.597 61.574 62.100 0.118 0.000 1.055 497 T CB 1.711 70.632 68.868 0.089 0.000 1.261 497 T HN 0.650 nan 8.240 nan 0.000 0.485 498 R N 1.112 121.685 120.500 0.122 0.000 2.254 498 R HA 0.182 4.476 4.340 -0.076 0.000 0.195 498 R C 0.773 177.112 176.300 0.065 0.000 0.957 498 R CA 0.035 56.198 56.100 0.104 0.000 1.024 498 R CB 0.243 30.604 30.300 0.101 0.000 0.952 498 R HN 0.458 nan 8.270 nan 0.000 0.484 499 S N 0.864 116.603 115.700 0.064 0.000 2.498 499 S HA 0.217 4.641 4.470 -0.076 0.000 0.314 499 S C 1.272 175.906 174.600 0.057 0.000 1.141 499 S CA -0.292 57.937 58.200 0.049 0.000 1.087 499 S CB 0.938 64.163 63.200 0.042 0.000 1.178 499 S HN 0.351 nan 8.310 nan 0.000 0.533 500 A N 4.648 127.500 122.820 0.054 0.000 1.903 500 A HA -0.252 4.022 4.320 -0.076 0.000 0.219 500 A C 2.090 179.719 177.584 0.076 0.000 1.191 500 A CA 2.249 54.331 52.037 0.076 0.000 0.638 500 A CB -1.049 17.990 19.000 0.065 0.000 0.823 500 A HN 0.882 nan 8.150 nan 0.000 0.451 501 Q N -0.691 119.140 119.800 0.052 0.000 2.061 501 Q HA -0.112 4.182 4.340 -0.076 0.000 0.204 501 Q C 2.159 178.182 176.000 0.038 0.000 0.984 501 Q CA 2.111 57.940 55.803 0.043 0.000 0.846 501 Q CB -0.440 28.314 28.738 0.028 0.000 0.902 501 Q HN 0.608 nan 8.270 nan 0.000 0.421 502 A N 0.758 123.599 122.820 0.035 0.000 1.883 502 A HA -0.161 4.113 4.320 -0.076 0.000 0.217 502 A C 2.352 179.944 177.584 0.014 0.000 1.186 502 A CA 1.870 53.923 52.037 0.026 0.000 0.624 502 A CB -1.300 17.719 19.000 0.032 0.000 0.822 502 A HN 0.604 nan 8.150 nan 0.000 0.444 503 A N -0.460 122.381 122.820 0.034 0.000 2.024 503 A HA -0.198 4.077 4.320 -0.076 0.000 0.220 503 A C 2.248 179.812 177.584 -0.034 0.000 1.164 503 A CA 1.648 53.696 52.037 0.019 0.000 0.643 503 A CB -0.437 18.622 19.000 0.098 0.000 0.806 503 A HN 0.605 nan 8.150 nan 0.000 0.451 504 R N -1.015 119.504 120.500 0.032 0.000 2.055 504 R HA -0.068 4.227 4.340 -0.076 0.000 0.226 504 R C 2.359 178.685 176.300 0.044 0.000 1.135 504 R CA 1.492 57.636 56.100 0.074 0.000 0.959 504 R CB -0.393 29.965 30.300 0.096 0.000 0.854 504 R HN 0.634 nan 8.270 nan 0.000 0.431 505 Q N 0.403 120.217 119.800 0.023 0.000 2.291 505 Q HA -0.062 4.233 4.340 -0.076 0.000 0.205 505 Q C 1.963 177.967 176.000 0.006 0.000 0.970 505 Q CA 0.687 56.506 55.803 0.027 0.000 0.876 505 Q CB 0.129 28.879 28.738 0.020 0.000 0.935 505 Q HN 0.108 nan 8.270 nan 0.000 0.455 506 V N 0.666 120.545 119.914 -0.059 0.000 2.867 506 V HA -0.231 3.844 4.120 -0.076 0.000 0.260 506 V C 1.715 177.740 176.094 -0.115 0.000 1.099 506 V CA 1.373 63.615 62.300 -0.096 0.000 1.122 506 V CB -0.567 31.184 31.823 -0.120 0.000 0.708 506 V HN 0.477 nan 8.190 nan 0.000 0.490 507 H N -1.070 117.983 119.070 -0.029 0.000 2.489 507 H HA -0.092 4.418 4.556 -0.077 0.000 0.295 507 H C 1.971 177.278 175.328 -0.035 0.000 1.082 507 H CA 1.026 57.044 56.048 -0.051 0.000 1.295 507 H CB -0.011 29.735 29.762 -0.027 0.000 1.380 507 H HN 0.273 nan 8.280 nan 0.000 0.548 508 L N -0.005 121.283 121.223 0.108 0.000 2.549 508 L HA -0.083 4.211 4.340 -0.076 0.000 0.230 508 L C 0.465 177.354 176.870 0.032 0.000 1.162 508 L CA 0.553 55.441 54.840 0.079 0.000 0.834 508 L CB -0.426 41.678 42.059 0.075 0.000 0.947 508 L HN 0.167 nan 8.230 nan 0.000 0.452 509 C N 0.141 119.437 119.300 -0.005 0.000 2.293 509 C HA 0.366 4.780 4.460 -0.076 0.000 0.323 509 C C 0.893 175.840 174.990 -0.070 0.000 1.240 509 C CA -1.505 57.492 59.018 -0.035 0.000 1.497 509 C CB 0.769 28.482 27.740 -0.046 0.000 2.171 509 C HN 0.298 nan 8.230 nan 0.000 0.465 510 R N 1.894 122.364 120.500 -0.049 0.000 2.538 510 R HA 0.265 4.559 4.340 -0.076 0.000 0.273 510 R C 1.368 177.604 176.300 -0.107 0.000 0.967 510 R CA 1.982 58.045 56.100 -0.061 0.000 1.101 510 R CB 0.012 30.302 30.300 -0.016 0.000 0.908 510 R HN 1.272 nan 8.270 nan 0.000 0.411 511 G N 2.179 110.867 108.800 -0.188 0.000 2.184 511 G HA2 -0.263 3.651 3.960 -0.076 0.000 0.264 511 G HA3 -0.263 3.651 3.960 -0.076 0.000 0.264 511 G C -0.099 174.597 174.900 -0.340 0.000 0.975 511 G CA 0.185 45.174 45.100 -0.185 0.000 0.642 511 G HN 0.526 nan 8.290 nan 0.000 0.536 512 V N 0.178 119.814 119.914 -0.463 0.000 2.617 512 V HA 0.785 4.859 4.120 -0.076 0.000 0.298 512 V C -0.168 175.520 176.094 -0.675 0.000 1.048 512 V CA -0.412 61.680 62.300 -0.347 0.000 0.964 512 V CB 1.459 33.168 31.823 -0.190 0.000 1.004 512 V HN 0.216 nan 8.190 nan 0.000 0.466 513 F N 4.198 124.096 119.950 -0.087 0.000 2.716 513 F HA 0.483 4.963 4.527 -0.077 0.000 0.354 513 F C -2.472 173.316 175.800 -0.020 0.000 1.168 513 F CA -2.140 55.836 58.000 -0.040 0.000 1.045 513 F CB 1.735 40.677 39.000 -0.096 0.000 1.311 513 F HN 0.316 nan 8.300 nan 0.000 0.477 514 P HA 0.396 nan 4.420 nan 0.000 0.281 514 P C -0.914 176.491 177.300 0.175 0.000 1.249 514 P CA -0.368 62.764 63.100 0.054 0.000 0.810 514 P CB 1.418 33.070 31.700 -0.080 0.000 1.008 515 L N 2.316 123.667 121.223 0.212 0.000 2.409 515 L HA 0.398 4.692 4.340 -0.076 0.000 0.272 515 L C -0.461 176.623 176.870 0.357 0.000 0.980 515 L CA -1.157 53.872 54.840 0.314 0.000 0.826 515 L CB 1.996 44.238 42.059 0.305 0.000 1.268 515 L HN 0.239 nan 8.230 nan 0.000 0.407 516 L N 3.766 125.207 121.223 0.363 0.000 2.290 516 L HA 0.348 4.642 4.340 -0.076 0.000 0.284 516 L C -0.928 176.076 176.870 0.223 0.000 1.078 516 L CA 0.073 55.063 54.840 0.249 0.000 0.815 516 L CB 0.718 42.875 42.059 0.163 0.000 1.162 516 L HN 0.372 nan 8.230 nan 0.000 0.435 517 Y N 5.123 125.407 120.300 -0.027 0.000 2.328 517 Y HA 0.438 4.942 4.550 -0.076 0.000 0.337 517 Y C 0.927 176.684 175.900 -0.239 0.000 1.008 517 Y CA -0.209 57.717 58.100 -0.291 0.000 1.129 517 Y CB 1.050 39.357 38.460 -0.255 0.000 1.185 517 Y HN 0.765 nan 8.280 nan 0.000 0.476 518 R N 1.709 121.686 120.500 -0.873 0.000 2.195 518 R HA 0.085 4.380 4.340 -0.076 0.000 0.197 518 R C -0.068 175.886 176.300 -0.578 0.000 0.990 518 R CA -0.098 55.669 56.100 -0.554 0.000 1.048 518 R CB 0.149 30.211 30.300 -0.395 0.000 0.997 518 R HN 0.580 nan 8.270 nan 0.000 0.502 519 E N 2.768 122.425 120.200 -0.906 0.000 2.492 519 E HA -0.003 4.302 4.350 -0.076 0.000 0.266 519 E C -2.182 174.269 176.600 -0.249 0.000 1.047 519 E CA -1.113 54.981 56.400 -0.510 0.000 0.968 519 E CB -0.218 29.218 29.700 -0.441 0.000 0.960 519 E HN 0.049 nan 8.360 nan 0.000 0.452 520 P HA 0.235 nan 4.420 nan 0.000 0.277 520 P C -2.432 174.886 177.300 0.030 0.000 1.240 520 P CA -1.410 61.669 63.100 -0.034 0.000 0.798 520 P CB -0.374 31.307 31.700 -0.032 0.000 0.979 521 P HA 0.068 nan 4.420 nan 0.000 0.269 521 P C -0.030 177.315 177.300 0.075 0.000 1.209 521 P CA 0.241 63.397 63.100 0.093 0.000 0.776 521 P CB 0.327 32.084 31.700 0.094 0.000 0.876 522 E N 0.952 121.201 120.200 0.083 0.000 2.371 522 E HA 0.166 4.470 4.350 -0.076 0.000 0.257 522 E C 1.193 177.839 176.600 0.077 0.000 1.134 522 E CA -0.269 56.170 56.400 0.064 0.000 0.919 522 E CB 0.560 30.290 29.700 0.051 0.000 1.025 522 E HN 0.403 nan 8.360 nan 0.000 0.438 523 A N 2.315 125.171 122.820 0.060 0.000 1.841 523 A HA -0.079 4.196 4.320 -0.076 0.000 0.214 523 A C 1.241 178.878 177.584 0.088 0.000 1.195 523 A CA 0.845 52.919 52.037 0.061 0.000 0.611 523 A CB -0.484 18.541 19.000 0.042 0.000 0.835 523 A HN 0.584 nan 8.150 nan 0.000 0.443 524 I N -0.735 119.885 120.570 0.084 0.000 2.471 524 I HA -0.019 4.105 4.170 -0.076 0.000 0.286 524 I C 1.090 177.305 176.117 0.164 0.000 1.079 524 I CA -0.518 60.848 61.300 0.109 0.000 1.398 524 I CB 0.746 38.788 38.000 0.070 0.000 1.403 524 I HN 0.651 nan 8.210 nan 0.000 0.530 525 W N 6.251 127.550 121.300 -0.002 0.000 1.854 525 W HA -0.272 4.342 4.660 -0.076 0.000 0.292 525 W C 2.299 178.816 176.519 -0.003 0.000 0.987 525 W CA 2.164 59.505 57.345 -0.007 0.000 1.018 525 W CB -0.792 28.660 29.460 -0.014 0.000 1.128 525 W HN 0.659 nan 8.180 nan 0.000 0.492 526 A N 0.689 123.402 122.820 -0.179 0.000 1.698 526 A HA -0.486 3.788 4.320 -0.076 0.000 0.304 526 A C 1.720 179.144 177.584 -0.267 0.000 3.354 526 A CA 3.533 55.384 52.037 -0.311 0.000 0.884 526 A CB -1.819 17.131 19.000 -0.082 0.000 0.798 526 A HN 0.578 nan 8.150 nan 0.000 0.543 527 D N -0.866 119.462 120.400 -0.120 0.000 2.149 527 D HA -0.165 4.430 4.640 -0.076 0.000 0.194 527 D C 1.554 177.783 176.300 -0.119 0.000 1.001 527 D CA 1.767 55.715 54.000 -0.087 0.000 0.849 527 D CB -0.653 40.133 40.800 -0.024 0.000 0.939 527 D HN 0.765 nan 8.370 nan 0.000 0.449 528 D N -0.243 120.071 120.400 -0.142 0.000 2.097 528 D HA -0.121 4.473 4.640 -0.076 0.000 0.195 528 D C 2.061 178.203 176.300 -0.263 0.000 0.989 528 D CA 0.824 54.742 54.000 -0.136 0.000 0.827 528 D CB 0.100 40.874 40.800 -0.045 0.000 0.966 528 D HN -0.053 nan 8.370 nan 0.000 0.456 529 V N 0.835 120.478 119.914 -0.452 0.000 2.219 529 V HA -0.286 3.788 4.120 -0.076 0.000 0.248 529 V C 1.952 177.881 176.094 -0.275 0.000 1.053 529 V CA 2.263 64.295 62.300 -0.446 0.000 1.009 529 V CB -0.652 30.775 31.823 -0.659 0.000 0.636 529 V HN 0.270 nan 8.190 nan 0.000 0.445 530 D N -0.410 119.856 120.400 -0.223 0.000 2.149 530 D HA -0.175 4.420 4.640 -0.076 0.000 0.194 530 D C 2.361 178.601 176.300 -0.099 0.000 1.001 530 D CA 1.177 55.096 54.000 -0.134 0.000 0.849 530 D CB -0.341 40.400 40.800 -0.098 0.000 0.939 530 D HN 0.359 nan 8.370 nan 0.000 0.449 531 R N 0.454 120.893 120.500 -0.103 0.000 2.096 531 R HA -0.006 4.288 4.340 -0.076 0.000 0.235 531 R C 2.359 178.591 176.300 -0.113 0.000 1.127 531 R CA 0.677 56.748 56.100 -0.049 0.000 0.968 531 R CB -0.278 30.025 30.300 0.005 0.000 0.861 531 R HN 0.309 nan 8.270 nan 0.000 0.440 532 R N 0.257 120.572 120.500 -0.307 0.000 2.066 532 R HA -0.053 4.241 4.340 -0.076 0.000 0.232 532 R C 2.455 178.691 176.300 -0.108 0.000 1.131 532 R CA 1.231 57.080 56.100 -0.417 0.000 0.955 532 R CB -0.632 29.380 30.300 -0.480 0.000 0.851 532 R HN -0.005 nan 8.270 nan 0.000 0.432 533 V N 1.392 121.246 119.914 -0.101 0.000 2.219 533 V HA -0.314 3.760 4.120 -0.076 0.000 0.248 533 V C 2.325 178.417 176.094 -0.004 0.000 1.053 533 V CA 1.992 64.264 62.300 -0.048 0.000 1.009 533 V CB -0.529 31.255 31.823 -0.065 0.000 0.636 533 V HN 0.264 nan 8.190 nan 0.000 0.445 534 Q N -1.054 118.748 119.800 0.005 0.000 2.152 534 Q HA -0.231 4.064 4.340 -0.076 0.000 0.206 534 Q C 1.873 177.926 176.000 0.088 0.000 0.985 534 Q CA 2.088 57.911 55.803 0.034 0.000 0.863 534 Q CB -0.670 28.090 28.738 0.037 0.000 0.904 534 Q HN 0.666 nan 8.270 nan 0.000 0.422 535 F N -0.165 119.775 119.950 -0.016 0.000 2.065 535 F HA -0.174 4.308 4.527 -0.076 0.000 0.298 535 F C 1.984 177.811 175.800 0.044 0.000 1.112 535 F CA 2.044 60.073 58.000 0.048 0.000 1.212 535 F CB -0.876 38.181 39.000 0.095 0.000 0.975 535 F HN 0.132 nan 8.300 nan 0.000 0.476 536 G N 0.728 109.511 108.800 -0.029 0.000 2.446 536 G HA2 -0.257 3.657 3.960 -0.076 0.000 0.217 536 G HA3 -0.257 3.657 3.960 -0.076 0.000 0.217 536 G C 1.897 176.734 174.900 -0.106 0.000 1.168 536 G CA 1.196 46.235 45.100 -0.102 0.000 0.771 536 G HN 0.487 nan 8.290 nan 0.000 0.551 537 I N 0.284 120.818 120.570 -0.060 0.000 2.151 537 I HA -0.209 3.915 4.170 -0.076 0.000 0.243 537 I C 2.728 178.803 176.117 -0.070 0.000 1.080 537 I CA 1.712 62.985 61.300 -0.045 0.000 1.339 537 I CB -0.271 37.713 38.000 -0.027 0.000 1.039 537 I HN 0.307 nan 8.210 nan 0.000 0.409 538 E N 0.661 120.804 120.200 -0.095 0.000 2.051 538 E HA -0.187 4.117 4.350 -0.076 0.000 0.192 538 E C 2.226 178.731 176.600 -0.157 0.000 0.991 538 E CA 1.719 58.060 56.400 -0.098 0.000 0.799 538 E CB 0.118 29.782 29.700 -0.059 0.000 0.748 538 E HN 0.416 nan 8.360 nan 0.000 0.449 539 S N 0.078 115.609 115.700 -0.282 0.000 2.419 539 S HA -0.141 4.283 4.470 -0.076 0.000 0.235 539 S C 1.947 176.438 174.600 -0.181 0.000 1.019 539 S CA 0.855 58.889 58.200 -0.277 0.000 0.982 539 S CB -0.509 62.441 63.200 -0.417 0.000 0.789 539 S HN 0.463 nan 8.310 nan 0.000 0.490 540 G N 2.249 110.986 108.800 -0.105 0.000 2.433 540 G HA2 -0.184 3.731 3.960 -0.076 0.000 0.216 540 G HA3 -0.184 3.731 3.960 -0.076 0.000 0.216 540 G C 1.428 176.261 174.900 -0.111 0.000 1.186 540 G CA 0.809 45.904 45.100 -0.007 0.000 0.779 540 G HN 0.481 nan 8.290 nan 0.000 0.543 541 K N -0.005 120.339 120.400 -0.095 0.000 2.002 541 K HA 0.110 4.385 4.320 -0.076 0.000 0.209 541 K C 2.405 178.920 176.600 -0.142 0.000 1.048 541 K CA 0.791 57.020 56.287 -0.097 0.000 0.930 541 K CB -0.517 31.944 32.500 -0.065 0.000 0.714 541 K HN 0.174 nan 8.250 nan 0.000 0.438 542 L N 1.400 122.538 121.223 -0.143 0.000 2.051 542 L HA -0.250 4.044 4.340 -0.076 0.000 0.214 542 L C 1.809 178.550 176.870 -0.214 0.000 1.076 542 L CA 1.803 56.556 54.840 -0.144 0.000 0.758 542 L CB -0.136 41.852 42.059 -0.118 0.000 0.890 542 L HN 0.259 nan 8.230 nan 0.000 0.433 543 R N -0.774 119.511 120.500 -0.358 0.000 2.317 543 R HA 0.141 4.436 4.340 -0.076 0.000 0.208 543 R C 1.044 176.984 176.300 -0.601 0.000 0.914 543 R CA 0.577 56.354 56.100 -0.538 0.000 1.060 543 R CB 0.091 29.885 30.300 -0.843 0.000 1.015 543 R HN 0.521 nan 8.270 nan 0.000 0.498 544 G N 1.016 109.573 108.800 -0.405 0.000 2.198 544 G HA2 -0.276 3.638 3.960 -0.076 0.000 0.257 544 G HA3 -0.276 3.638 3.960 -0.076 0.000 0.257 544 G C 0.357 175.152 174.900 -0.175 0.000 1.042 544 G CA -0.065 44.888 45.100 -0.245 0.000 0.791 544 G HN 0.427 nan 8.290 nan 0.000 0.502 545 F N -0.517 119.358 119.950 -0.126 0.000 2.387 545 F HA 0.352 4.833 4.527 -0.076 0.000 0.294 545 F C 1.458 177.188 175.800 -0.117 0.000 1.093 545 F CA 0.387 58.292 58.000 -0.158 0.000 1.420 545 F CB 0.175 39.046 39.000 -0.214 0.000 1.086 545 F HN 0.214 nan 8.300 nan 0.000 0.531 546 L N -0.753 120.514 121.223 0.074 0.000 2.445 546 L HA 0.686 4.980 4.340 -0.076 0.000 0.262 546 L C -0.787 176.077 176.870 -0.009 0.000 0.974 546 L CA -1.146 53.708 54.840 0.023 0.000 0.822 546 L CB 1.813 43.883 42.059 0.018 0.000 1.339 546 L HN -0.275 nan 8.230 nan 0.000 0.409 547 R N 0.799 121.292 120.500 -0.011 0.000 2.854 547 R HA 0.637 4.932 4.340 -0.076 0.000 0.271 547 R C -0.799 175.493 176.300 -0.014 0.000 0.994 547 R CA -1.077 55.013 56.100 -0.017 0.000 0.945 547 R CB 2.610 32.901 30.300 -0.015 0.000 1.194 547 R HN 0.527 nan 8.270 nan 0.000 0.476 548 V N 0.939 120.844 119.914 -0.015 0.000 2.872 548 V HA 0.059 4.133 4.120 -0.076 0.000 0.302 548 V C 1.665 177.753 176.094 -0.010 0.000 1.166 548 V CA 1.430 63.723 62.300 -0.012 0.000 1.298 548 V CB -0.070 31.747 31.823 -0.011 0.000 0.894 548 V HN 1.104 nan 8.190 nan 0.000 0.509 549 G N 2.410 111.204 108.800 -0.009 0.000 2.299 549 G HA2 -0.222 3.693 3.960 -0.076 0.000 0.237 549 G HA3 -0.222 3.693 3.960 -0.076 0.000 0.237 549 G C -0.022 174.872 174.900 -0.010 0.000 1.027 549 G CA 0.205 45.300 45.100 -0.008 0.000 0.619 549 G HN 0.774 nan 8.290 nan 0.000 0.513 550 D N 0.690 121.083 120.400 -0.012 0.000 2.378 550 D HA 0.502 5.097 4.640 -0.076 0.000 0.238 550 D C 1.003 177.291 176.300 -0.019 0.000 1.180 550 D CA 0.171 54.161 54.000 -0.016 0.000 0.895 550 D CB 0.641 41.431 40.800 -0.018 0.000 1.192 550 D HN 0.376 nan 8.370 nan 0.000 0.438 551 L N 0.793 122.001 121.223 -0.024 0.000 2.334 551 L HA 0.568 4.863 4.340 -0.076 0.000 0.275 551 L C -0.111 176.736 176.870 -0.038 0.000 1.036 551 L CA -0.853 53.970 54.840 -0.027 0.000 0.807 551 L CB 1.760 43.804 42.059 -0.026 0.000 1.231 551 L HN 0.015 nan 8.230 nan 0.000 0.438 552 V N 3.214 123.105 119.914 -0.038 0.000 2.962 552 V HA 0.504 4.578 4.120 -0.076 0.000 0.313 552 V C -0.809 175.257 176.094 -0.047 0.000 1.099 552 V CA -0.635 61.637 62.300 -0.047 0.000 0.971 552 V CB 2.772 34.572 31.823 -0.039 0.000 1.028 552 V HN 0.377 nan 8.190 nan 0.000 0.430 553 I N 5.001 125.536 120.570 -0.058 0.000 2.339 553 I HA 0.443 4.568 4.170 -0.076 0.000 0.290 553 I C -0.104 175.988 176.117 -0.043 0.000 0.994 553 I CA -0.530 60.739 61.300 -0.051 0.000 1.191 553 I CB 1.488 39.448 38.000 -0.067 0.000 1.343 553 I HN 0.195 nan 8.210 nan 0.000 0.458 554 V N 7.288 127.183 119.914 -0.031 0.000 2.427 554 V HA 0.485 4.559 4.120 -0.076 0.000 0.286 554 V C 0.106 176.191 176.094 -0.015 0.000 1.034 554 V CA -0.707 61.578 62.300 -0.026 0.000 0.893 554 V CB 2.197 34.003 31.823 -0.028 0.000 0.982 554 V HN 0.418 nan 8.190 nan 0.000 0.452 555 V N 4.743 124.651 119.914 -0.009 0.000 2.448 555 V HA 0.804 4.878 4.120 -0.076 0.000 0.295 555 V C 0.231 176.336 176.094 0.018 0.000 1.025 555 V CA -0.084 62.221 62.300 0.009 0.000 0.859 555 V CB 1.859 33.689 31.823 0.011 0.000 0.988 555 V HN 1.124 nan 8.190 nan 0.000 0.431 556 T N 1.462 116.040 114.554 0.039 0.000 2.647 556 T HA 0.830 5.135 4.350 -0.076 0.000 0.295 556 T C -0.145 174.630 174.700 0.126 0.000 1.126 556 T CA -0.268 61.862 62.100 0.050 0.000 1.040 556 T CB 1.754 70.616 68.868 -0.011 0.000 1.472 556 T HN 0.932 nan 8.240 nan 0.000 0.500 557 G N -0.726 108.181 108.800 0.177 0.000 2.473 557 G HA2 0.509 4.423 3.960 -0.076 0.000 0.321 557 G HA3 0.509 4.423 3.960 -0.076 0.000 0.321 557 G C 0.542 175.705 174.900 0.438 0.000 1.200 557 G CA -0.714 44.556 45.100 0.282 0.000 0.963 557 G HN 0.941 nan 8.290 nan 0.000 0.483 558 W N 0.794 122.273 121.300 0.298 0.000 2.584 558 W HA 0.182 4.796 4.660 -0.077 0.000 0.264 558 W C 0.249 176.927 176.519 0.265 0.000 1.264 558 W CA 0.129 57.639 57.345 0.276 0.000 1.306 558 W CB -0.354 29.174 29.460 0.115 0.000 1.110 558 W HN 0.527 nan 8.180 nan 0.000 0.606 559 R N -0.662 119.558 120.500 -0.466 0.000 2.764 559 R HA 0.612 4.906 4.340 -0.076 0.000 0.270 559 R C -3.296 172.385 176.300 -1.032 0.000 1.014 559 R CA -2.067 53.304 56.100 -1.216 0.000 0.904 559 R CB 0.100 29.565 30.300 -1.392 0.000 1.236 559 R HN -0.389 nan 8.270 nan 0.000 0.466 560 P HA 0.489 nan 4.420 nan 0.000 0.274 560 P C -0.238 176.933 177.300 -0.215 0.000 1.237 560 P CA 0.525 63.339 63.100 -0.476 0.000 0.793 560 P CB 0.902 32.247 31.700 -0.592 0.000 0.977 561 G N -0.247 108.548 108.800 -0.009 0.000 2.525 561 G HA2 0.150 4.064 3.960 -0.076 0.000 0.685 561 G HA3 0.150 4.064 3.960 -0.076 0.000 0.685 561 G C -0.520 174.432 174.900 0.087 0.000 1.290 561 G CA -0.193 44.939 45.100 0.054 0.000 0.915 561 G HN 0.731 nan 8.290 nan 0.000 0.548 562 S N -0.961 114.737 115.700 -0.003 0.000 2.687 562 S HA 0.754 5.178 4.470 -0.076 0.000 0.283 562 S C 1.472 175.892 174.600 -0.300 0.000 1.170 562 S CA 1.005 59.164 58.200 -0.069 0.000 1.008 562 S CB 1.433 64.593 63.200 -0.067 0.000 1.026 562 S HN 2.940 nan 8.310 nan 0.000 0.541 563 G N 0.683 109.339 108.800 -0.240 0.000 2.143 563 G HA2 -0.247 3.667 3.960 -0.076 0.000 0.249 563 G HA3 -0.247 3.667 3.960 -0.076 0.000 0.249 563 G C 0.071 174.716 174.900 -0.425 0.000 0.981 563 G CA 0.701 45.587 45.100 -0.357 0.000 0.665 563 G HN 0.861 nan 8.290 nan 0.000 0.528 564 Y N 0.377 120.677 120.300 0.001 0.000 2.641 564 Y HA 0.336 4.840 4.550 -0.076 0.000 0.248 564 Y C 1.529 177.476 175.900 0.080 0.000 1.170 564 Y CA -0.131 57.956 58.100 -0.022 0.000 1.201 564 Y CB 0.796 39.021 38.460 -0.392 0.000 1.232 564 Y HN 0.166 nan 8.280 nan 0.000 0.537 565 T N 3.465 118.137 114.554 0.196 0.000 2.905 565 T HA -0.058 4.247 4.350 -0.076 0.000 0.299 565 T C 0.775 175.615 174.700 0.234 0.000 1.024 565 T CA 0.823 63.032 62.100 0.183 0.000 1.151 565 T CB -0.052 68.885 68.868 0.115 0.000 0.987 565 T HN 0.621 nan 8.240 nan 0.000 0.535 566 N N 2.909 121.759 118.700 0.250 0.000 2.170 566 N HA 0.085 4.779 4.740 -0.076 0.000 0.230 566 N C -0.883 174.731 175.510 0.173 0.000 1.402 566 N CA -0.229 52.962 53.050 0.236 0.000 0.830 566 N CB -0.325 38.368 38.487 0.343 0.000 1.259 566 N HN 0.507 nan 8.380 nan 0.000 0.532 567 I N 0.949 121.602 120.570 0.138 0.000 2.722 567 I HA 0.460 4.585 4.170 -0.076 0.000 0.295 567 I C -0.960 175.193 176.117 0.059 0.000 1.161 567 I CA -0.627 60.731 61.300 0.096 0.000 1.032 567 I CB 2.610 40.674 38.000 0.106 0.000 1.244 567 I HN 0.035 nan 8.210 nan 0.000 0.421 568 M N 6.021 125.643 119.600 0.038 0.000 2.263 568 M HA 0.572 5.006 4.480 -0.076 0.000 0.295 568 M C -1.658 174.648 176.300 0.010 0.000 1.028 568 M CA -0.384 54.927 55.300 0.019 0.000 0.921 568 M CB 1.881 34.489 32.600 0.014 0.000 1.601 568 M HN 0.623 nan 8.290 nan 0.000 0.440 569 R N 2.665 123.165 120.500 -0.000 0.000 2.803 569 R HA 0.767 5.062 4.340 -0.076 0.000 0.276 569 R C -1.338 174.954 176.300 -0.012 0.000 0.978 569 R CA -1.015 55.082 56.100 -0.005 0.000 0.939 569 R CB 2.665 32.960 30.300 -0.009 0.000 1.179 569 R HN 0.508 nan 8.270 nan 0.000 0.472 570 V N 4.415 124.322 119.914 -0.012 0.000 2.334 570 V HA 0.406 4.481 4.120 -0.076 0.000 0.281 570 V C -0.530 175.555 176.094 -0.016 0.000 1.016 570 V CA -0.550 61.741 62.300 -0.016 0.000 0.832 570 V CB 1.206 33.021 31.823 -0.012 0.000 0.999 570 V HN 0.475 nan 8.190 nan 0.000 0.439 571 L N 4.253 125.465 121.223 -0.020 0.000 2.354 571 L HA 0.731 5.025 4.340 -0.076 0.000 0.269 571 L C 0.228 177.087 176.870 -0.019 0.000 1.005 571 L CA -0.605 54.224 54.840 -0.018 0.000 0.819 571 L CB 2.354 44.401 42.059 -0.020 0.000 1.311 571 L HN 0.633 nan 8.230 nan 0.000 0.423 572 S N 1.487 117.178 115.700 -0.015 0.000 2.508 572 S HA 0.659 5.083 4.470 -0.076 0.000 0.284 572 S C -0.124 174.467 174.600 -0.014 0.000 1.192 572 S CA -0.787 57.405 58.200 -0.014 0.000 1.070 572 S CB 1.334 64.528 63.200 -0.011 0.000 1.004 572 S HN 0.332 nan 8.310 nan 0.000 0.493 573 I N 0.000 120.561 120.570 -0.015 0.000 2.984 573 I HA 0.000 4.124 4.170 -0.076 0.000 0.288 573 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 573 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494