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 2vgi_1_C DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPAAMA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTGI LQGGPESEVE LVKGSQVLVT VDPAFRTRGN ANTVWVDYPN DATA SEQUENCE IVRVVPVGGR IYIDDGLISL VVQKIGPEGL VTQVENGGVL GSRKGVNLPG DATA SEQUENCE AXXDLPGLSE 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 TGRSAQLLSW 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 0.000 176.014 176.000 0.024 0.000 1.003 57 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 57 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 58 Q N 0.090 119.908 119.800 0.030 0.000 2.298 58 Q HA 0.387 4.725 4.340 -0.003 0.000 0.181 58 Q C -0.490 175.536 176.000 0.044 0.000 1.004 58 Q CA -0.561 55.261 55.803 0.032 0.000 1.050 58 Q CB 0.436 29.192 28.738 0.030 0.000 1.254 58 Q HN 0.466 nan 8.270 nan 0.000 0.531 59 Q N 1.035 120.863 119.800 0.047 0.000 2.301 59 Q HA -0.350 3.988 4.340 -0.003 0.000 0.332 59 Q C -0.763 175.288 176.000 0.085 0.000 1.214 59 Q CA 0.504 56.346 55.803 0.065 0.000 1.008 59 Q CB -1.381 27.399 28.738 0.070 0.000 1.272 59 Q HN 0.392 nan 8.270 nan 0.000 0.466 60 Q N -2.323 117.516 119.800 0.065 0.000 2.461 60 Q HA -0.251 4.087 4.340 -0.003 0.000 0.273 60 Q C 0.696 176.758 176.000 0.102 0.000 1.163 60 Q CA 1.050 56.894 55.803 0.068 0.000 0.929 60 Q CB -1.262 27.520 28.738 0.074 0.000 1.334 60 Q HN 0.463 nan 8.270 nan 0.000 0.499 61 L N 0.244 121.521 121.223 0.091 0.000 2.012 61 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 61 L C -0.361 176.572 176.870 0.104 0.000 1.073 61 L CA 2.464 57.367 54.840 0.105 0.000 0.748 61 L CB -1.786 40.322 42.059 0.080 0.000 0.891 61 L HN 0.210 nan 8.230 nan 0.000 0.431 62 P HA -0.137 nan 4.420 nan 0.000 0.215 62 P C 1.544 178.895 177.300 0.085 0.000 1.157 62 P CA 1.931 65.069 63.100 0.063 0.000 0.868 62 P CB -0.086 31.633 31.700 0.032 0.000 0.788 63 A N -0.249 122.613 122.820 0.071 0.000 2.070 63 A HA -0.047 4.271 4.320 -0.003 0.000 0.220 63 A C 2.223 180.012 177.584 0.342 0.000 1.159 63 A CA 1.731 53.827 52.037 0.098 0.000 0.656 63 A CB -1.492 17.434 19.000 -0.124 0.000 0.800 63 A HN 0.203 nan 8.150 nan 0.000 0.453 64 A N -0.889 122.099 122.820 0.279 0.000 2.066 64 A HA 0.047 4.365 4.320 -0.003 0.000 0.218 64 A C 1.841 179.582 177.584 0.262 0.000 1.157 64 A CA 1.340 53.571 52.037 0.323 0.000 0.670 64 A CB -0.305 18.849 19.000 0.257 0.000 0.804 64 A HN 0.449 nan 8.150 nan 0.000 0.453 65 M N -0.225 119.498 119.600 0.204 0.000 2.428 65 M HA 0.287 4.765 4.480 -0.003 0.000 0.239 65 M C 0.898 177.299 176.300 0.169 0.000 1.121 65 M CA 0.013 55.403 55.300 0.151 0.000 1.019 65 M CB -1.210 31.450 32.600 0.101 0.000 1.485 65 M HN 0.335 nan 8.290 nan 0.000 0.484 66 A N 1.155 124.119 122.820 0.239 0.000 2.386 66 A HA 0.141 4.459 4.320 -0.003 0.000 0.248 66 A C 0.868 178.585 177.584 0.222 0.000 1.082 66 A CA -0.175 51.975 52.037 0.188 0.000 0.789 66 A CB 0.461 19.554 19.000 0.155 0.000 1.025 66 A HN 0.327 nan 8.150 nan 0.000 0.490 67 D N -0.460 120.027 120.400 0.145 0.000 2.234 67 D HA -0.012 4.627 4.640 -0.003 0.000 0.205 67 D C 1.013 177.421 176.300 0.179 0.000 0.962 67 D CA 1.922 56.004 54.000 0.137 0.000 0.855 67 D CB 0.168 41.017 40.800 0.081 0.000 0.951 67 D HN 0.751 nan 8.370 nan 0.000 0.500 68 T N -3.798 110.847 114.554 0.152 0.000 2.831 68 T HA 0.255 4.603 4.350 -0.003 0.000 0.287 68 T C 0.698 175.406 174.700 0.013 0.000 1.070 68 T CA -0.865 61.323 62.100 0.147 0.000 1.010 68 T CB 1.111 70.032 68.868 0.088 0.000 1.264 68 T HN -0.077 nan 8.240 nan 0.000 0.532 69 F N 0.215 120.031 119.950 -0.224 0.000 2.171 69 F HA 0.019 4.543 4.527 -0.005 0.000 0.300 69 F C 1.924 177.597 175.800 -0.212 0.000 1.090 69 F CA 1.045 58.752 58.000 -0.489 0.000 1.293 69 F CB -0.018 38.825 39.000 -0.261 0.000 1.013 69 F HN 0.468 nan 8.300 nan 0.000 0.486 70 L N 1.047 122.162 121.223 -0.180 0.000 2.056 70 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 70 L C 2.362 179.101 176.870 -0.220 0.000 1.078 70 L CA 2.225 56.918 54.840 -0.245 0.000 0.749 70 L CB -1.043 40.954 42.059 -0.103 0.000 0.901 70 L HN 0.343 nan 8.230 nan 0.000 0.433 71 E N -1.842 118.285 120.200 -0.121 0.000 2.208 71 E HA -0.310 4.038 4.350 -0.003 0.000 0.193 71 E C 2.117 178.656 176.600 -0.103 0.000 0.988 71 E CA 1.002 57.352 56.400 -0.083 0.000 0.828 71 E CB -0.195 29.493 29.700 -0.020 0.000 0.763 71 E HN 0.759 nan 8.360 nan 0.000 0.478 72 H N 0.887 119.802 119.070 -0.259 0.000 2.293 72 H HA -0.123 4.431 4.556 -0.003 0.000 0.300 72 H C 2.009 177.181 175.328 -0.261 0.000 1.082 72 H CA 2.252 58.143 56.048 -0.260 0.000 1.308 72 H CB -0.363 29.101 29.762 -0.496 0.000 1.375 72 H HN 0.144 nan 8.280 nan 0.000 0.495 73 L N -0.336 120.543 121.223 -0.574 0.000 1.955 73 L HA -0.261 4.077 4.340 -0.003 0.000 0.213 73 L C 2.744 179.412 176.870 -0.337 0.000 1.072 73 L CA 1.493 56.016 54.840 -0.528 0.000 0.755 73 L CB -1.030 40.733 42.059 -0.493 0.000 0.888 73 L HN 0.439 nan 8.230 nan 0.000 0.432 74 C N -0.038 119.111 119.300 -0.252 0.000 2.388 74 C HA -0.196 4.262 4.460 -0.003 0.000 0.295 74 C C 2.332 177.234 174.990 -0.147 0.000 1.287 74 C CA 0.841 59.760 59.018 -0.166 0.000 1.836 74 C CB -1.326 26.341 27.740 -0.122 0.000 1.985 74 C HN 0.445 nan 8.230 nan 0.000 0.528 75 L N -1.173 119.940 121.223 -0.184 0.000 2.858 75 L HA 0.276 4.614 4.340 -0.003 0.000 0.251 75 L C 0.439 177.224 176.870 -0.143 0.000 1.149 75 L CA -0.185 54.576 54.840 -0.131 0.000 0.955 75 L CB -0.064 41.944 42.059 -0.084 0.000 1.289 75 L HN 0.217 nan 8.230 nan 0.000 0.542 76 L N 1.019 122.119 121.223 -0.205 0.000 2.485 76 L HA 0.045 4.383 4.340 -0.003 0.000 0.275 76 L C -0.100 176.714 176.870 -0.094 0.000 1.207 76 L CA 0.632 55.375 54.840 -0.161 0.000 0.855 76 L CB 0.235 42.180 42.059 -0.190 0.000 1.114 76 L HN 0.012 nan 8.230 nan 0.000 0.485 77 D N 2.549 122.912 120.400 -0.061 0.000 2.620 77 D HA 0.218 4.856 4.640 -0.003 0.000 0.252 77 D C 0.663 176.945 176.300 -0.029 0.000 1.207 77 D CA -0.525 53.451 54.000 -0.040 0.000 0.884 77 D CB 1.666 42.450 40.800 -0.025 0.000 1.262 77 D HN 0.461 nan 8.370 nan 0.000 0.552 78 I N -0.175 120.378 120.570 -0.029 0.000 3.001 78 I HA 0.045 4.213 4.170 -0.003 0.000 0.268 78 I C 0.319 176.428 176.117 -0.014 0.000 1.267 78 I CA 0.739 62.026 61.300 -0.022 0.000 1.472 78 I CB 0.203 38.189 38.000 -0.023 0.000 1.089 78 I HN -0.003 nan 8.210 nan 0.000 0.468 79 D N 1.088 121.481 120.400 -0.012 0.000 2.388 79 D HA 0.095 4.733 4.640 -0.003 0.000 0.221 79 D C 0.584 176.883 176.300 -0.001 0.000 1.133 79 D CA 0.320 54.316 54.000 -0.006 0.000 0.831 79 D CB 0.583 41.380 40.800 -0.006 0.000 0.962 79 D HN 0.192 nan 8.370 nan 0.000 0.502 80 S N 1.426 117.125 115.700 -0.001 0.000 3.681 80 S HA 0.051 4.519 4.470 -0.003 0.000 0.203 80 S C 0.068 174.675 174.600 0.011 0.000 1.408 80 S CA -0.594 57.610 58.200 0.007 0.000 0.942 80 S CB -0.217 62.988 63.200 0.008 0.000 1.437 80 S HN -0.088 nan 8.310 nan 0.000 0.482 81 E N 3.988 124.194 120.200 0.011 0.000 2.829 81 E HA 0.032 4.380 4.350 -0.003 0.000 0.264 81 E C -2.029 174.583 176.600 0.020 0.000 0.922 81 E CA -1.280 55.128 56.400 0.014 0.000 0.960 81 E CB -0.220 29.490 29.700 0.015 0.000 0.918 81 E HN 0.429 nan 8.360 nan 0.000 0.497 82 P HA 0.130 nan 4.420 nan 0.000 0.274 82 P C -0.329 176.991 177.300 0.033 0.000 1.260 82 P CA -0.330 62.786 63.100 0.027 0.000 0.793 82 P CB 0.663 32.373 31.700 0.017 0.000 1.048 83 V N -0.488 119.449 119.914 0.039 0.000 3.921 83 V HA 0.509 4.627 4.120 -0.003 0.000 0.276 83 V C -0.987 175.131 176.094 0.040 0.000 0.894 83 V CA 0.089 62.416 62.300 0.045 0.000 1.302 83 V CB 0.402 32.247 31.823 0.038 0.000 0.764 83 V HN 0.924 nan 8.190 nan 0.000 0.489 84 A N 2.558 125.407 122.820 0.047 0.000 2.590 84 A HA 0.911 5.230 4.320 -0.003 0.000 0.296 84 A C -0.249 177.349 177.584 0.024 0.000 1.050 84 A CA 0.084 52.120 52.037 -0.001 0.000 0.697 84 A CB 1.289 20.290 19.000 0.001 0.000 1.277 84 A HN 1.801 nan 8.150 nan 0.000 0.411 85 A N 1.417 124.151 122.820 -0.144 0.000 2.531 85 A HA 0.519 4.837 4.320 -0.003 0.000 0.236 85 A C 0.810 178.506 177.584 0.188 0.000 1.062 85 A CA 0.583 52.614 52.037 -0.010 0.000 0.760 85 A CB -0.083 18.457 19.000 -0.767 0.000 0.995 85 A HN 1.589 nan 8.150 nan 0.000 0.501 86 R N 1.228 121.909 120.500 0.303 0.000 2.537 86 R HA 0.280 4.618 4.340 -0.003 0.000 0.280 86 R C 0.368 176.829 176.300 0.268 0.000 1.058 86 R CA 0.537 56.772 56.100 0.225 0.000 1.057 86 R CB 0.428 30.832 30.300 0.174 0.000 0.973 86 R HN 0.597 nan 8.270 nan 0.000 0.438 87 S N 0.911 116.713 115.700 0.170 0.000 2.512 87 S HA 0.045 4.513 4.470 -0.003 0.000 0.216 87 S C 0.074 174.662 174.600 -0.020 0.000 1.006 87 S CA -0.380 57.855 58.200 0.058 0.000 0.915 87 S CB 0.362 63.643 63.200 0.136 0.000 0.824 87 S HN 0.668 nan 8.310 nan 0.000 0.497 88 T N 3.406 117.976 114.554 0.026 0.000 2.869 88 T HA 0.403 4.751 4.350 -0.003 0.000 0.295 88 T C 0.160 174.861 174.700 0.003 0.000 0.987 88 T CA -0.107 62.002 62.100 0.016 0.000 1.109 88 T CB 1.143 70.028 68.868 0.030 0.000 0.932 88 T HN 0.182 nan 8.240 nan 0.000 0.518 89 S N 2.116 117.814 115.700 -0.005 0.000 2.617 89 S HA 0.465 4.934 4.470 -0.003 0.000 0.269 89 S C 0.188 174.779 174.600 -0.015 0.000 1.292 89 S CA -0.658 57.529 58.200 -0.022 0.000 1.010 89 S CB 0.362 63.565 63.200 0.005 0.000 0.944 89 S HN 0.486 nan 8.310 nan 0.000 0.536 90 I N 2.115 122.660 120.570 -0.042 0.000 2.404 90 I HA 0.439 4.607 4.170 -0.003 0.000 0.293 90 I C -0.801 175.306 176.117 -0.018 0.000 0.992 90 I CA -0.353 60.937 61.300 -0.017 0.000 1.149 90 I CB 1.310 39.303 38.000 -0.011 0.000 1.315 90 I HN 0.422 nan 8.210 nan 0.000 0.446 91 I N 5.655 126.234 120.570 0.016 0.000 2.389 91 I HA 0.543 4.711 4.170 -0.003 0.000 0.288 91 I C -0.066 176.077 176.117 0.044 0.000 0.999 91 I CA -0.323 61.008 61.300 0.052 0.000 1.129 91 I CB 1.754 39.814 38.000 0.099 0.000 1.288 91 I HN 0.588 nan 8.210 nan 0.000 0.444 92 A N 4.580 127.429 122.820 0.048 0.000 2.330 92 A HA 0.767 5.085 4.320 -0.003 0.000 0.327 92 A C -0.222 177.405 177.584 0.071 0.000 1.155 92 A CA -0.431 51.634 52.037 0.048 0.000 0.803 92 A CB 0.984 20.005 19.000 0.034 0.000 1.208 92 A HN 0.598 nan 8.150 nan 0.000 0.477 93 T N 3.111 117.710 114.554 0.075 0.000 2.909 93 T HA 0.445 4.793 4.350 -0.003 0.000 0.286 93 T C 0.211 174.965 174.700 0.090 0.000 1.002 93 T CA -0.148 62.010 62.100 0.098 0.000 1.074 93 T CB 0.487 69.415 68.868 0.099 0.000 0.984 93 T HN 0.419 nan 8.240 nan 0.000 0.495 94 I N 2.612 123.245 120.570 0.104 0.000 2.396 94 I HA 0.605 4.773 4.170 -0.003 0.000 0.292 94 I C 0.887 177.083 176.117 0.132 0.000 0.999 94 I CA -0.007 61.352 61.300 0.097 0.000 1.310 94 I CB 0.852 38.904 38.000 0.085 0.000 1.404 94 I HN 0.800 nan 8.210 nan 0.000 0.496 95 G N 6.350 115.215 108.800 0.108 0.000 2.682 95 G HA2 0.458 4.416 3.960 -0.003 0.000 0.303 95 G HA3 0.458 4.416 3.960 -0.003 0.000 0.303 95 G C -2.629 172.332 174.900 0.102 0.000 1.341 95 G CA -0.424 44.758 45.100 0.138 0.000 0.784 95 G HN 0.252 nan 8.290 nan 0.000 0.497 96 P HA -0.108 nan 4.420 nan 0.000 0.215 96 P C 2.106 179.424 177.300 0.030 0.000 1.157 96 P CA 2.495 65.637 63.100 0.071 0.000 0.874 96 P CB -0.002 31.726 31.700 0.046 0.000 0.790 97 A N -0.247 122.584 122.820 0.019 0.000 2.076 97 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 97 A C 1.717 179.304 177.584 0.005 0.000 1.160 97 A CA 2.054 54.091 52.037 -0.001 0.000 0.653 97 A CB -1.106 17.890 19.000 -0.006 0.000 0.801 97 A HN 0.387 nan 8.150 nan 0.000 0.455 98 S N -2.721 112.991 115.700 0.020 0.000 2.835 98 S HA 0.434 4.902 4.470 -0.003 0.000 0.248 98 S C 0.705 175.314 174.600 0.016 0.000 1.070 98 S CA -0.280 57.932 58.200 0.021 0.000 1.090 98 S CB 0.236 63.455 63.200 0.031 0.000 0.978 98 S HN 0.478 nan 8.310 nan 0.000 0.510 99 R N 1.990 122.492 120.500 0.004 0.000 2.146 99 R HA 0.197 4.536 4.340 -0.003 0.000 0.206 99 R C 1.072 177.358 176.300 -0.024 0.000 1.049 99 R CA 0.878 56.964 56.100 -0.023 0.000 1.029 99 R CB 0.043 30.312 30.300 -0.051 0.000 0.949 99 R HN 0.573 nan 8.270 nan 0.000 0.471 100 S N -0.369 115.322 115.700 -0.014 0.000 2.559 100 S HA -0.051 4.417 4.470 -0.003 0.000 0.282 100 S C 1.399 175.998 174.600 -0.001 0.000 1.336 100 S CA -0.369 57.825 58.200 -0.010 0.000 1.037 100 S CB 1.252 64.448 63.200 -0.006 0.000 0.853 100 S HN -0.004 nan 8.310 nan 0.000 0.523 101 V N 2.087 122.001 119.914 -0.000 0.000 2.548 101 V HA -0.063 4.055 4.120 -0.003 0.000 0.249 101 V C 2.685 178.788 176.094 0.016 0.000 1.055 101 V CA 1.808 64.114 62.300 0.009 0.000 1.065 101 V CB -0.970 30.855 31.823 0.003 0.000 0.681 101 V HN 0.831 nan 8.190 nan 0.000 0.462 102 E N 0.217 120.422 120.200 0.009 0.000 2.046 102 E HA -0.182 4.166 4.350 -0.003 0.000 0.190 102 E C 2.277 178.893 176.600 0.027 0.000 0.982 102 E CA 1.008 57.416 56.400 0.013 0.000 0.800 102 E CB -0.243 29.460 29.700 0.004 0.000 0.756 102 E HN 0.483 nan 8.360 nan 0.000 0.449 103 R N 0.525 121.038 120.500 0.020 0.000 2.097 103 R HA -0.174 4.164 4.340 -0.003 0.000 0.236 103 R C 2.337 178.659 176.300 0.037 0.000 1.135 103 R CA 1.155 57.270 56.100 0.024 0.000 0.934 103 R CB -0.507 29.801 30.300 0.014 0.000 0.846 103 R HN 0.059 nan 8.270 nan 0.000 0.431 104 L N 1.474 122.718 121.223 0.036 0.000 1.976 104 L HA -0.300 4.038 4.340 -0.003 0.000 0.223 104 L C 2.093 179.011 176.870 0.080 0.000 1.081 104 L CA 2.042 56.911 54.840 0.048 0.000 0.784 104 L CB -1.122 40.964 42.059 0.045 0.000 0.896 104 L HN 0.274 nan 8.230 nan 0.000 0.438 105 K N -0.665 119.799 120.400 0.107 0.000 2.049 105 K HA -0.290 4.028 4.320 -0.003 0.000 0.219 105 K C 1.931 178.636 176.600 0.175 0.000 1.056 105 K CA 2.275 58.679 56.287 0.195 0.000 0.946 105 K CB -0.306 32.270 32.500 0.128 0.000 0.723 105 K HN 0.451 nan 8.250 nan 0.000 0.453 106 E N 0.296 120.558 120.200 0.103 0.000 2.038 106 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 106 E C 2.066 178.693 176.600 0.044 0.000 1.000 106 E CA 1.637 58.082 56.400 0.075 0.000 0.803 106 E CB -0.095 29.638 29.700 0.055 0.000 0.750 106 E HN 0.312 nan 8.360 nan 0.000 0.448 107 M N 0.318 119.939 119.600 0.035 0.000 2.358 107 M HA -0.143 4.335 4.480 -0.003 0.000 0.264 107 M C 2.089 178.375 176.300 -0.024 0.000 1.064 107 M CA 0.854 56.161 55.300 0.011 0.000 1.093 107 M CB -0.064 32.546 32.600 0.017 0.000 1.401 107 M HN 0.166 nan 8.290 nan 0.000 0.440 108 I N 0.142 120.695 120.570 -0.028 0.000 2.162 108 I HA -0.254 3.915 4.170 -0.003 0.000 0.238 108 I C 2.193 178.217 176.117 -0.156 0.000 1.076 108 I CA 1.480 62.713 61.300 -0.110 0.000 1.353 108 I CB -0.808 37.100 38.000 -0.153 0.000 1.063 108 I HN 0.285 nan 8.210 nan 0.000 0.408 109 K N 0.885 121.211 120.400 -0.122 0.000 2.218 109 K HA -0.164 4.154 4.320 -0.003 0.000 0.205 109 K C 2.043 178.575 176.600 -0.113 0.000 1.046 109 K CA 1.435 57.646 56.287 -0.127 0.000 0.933 109 K CB -0.127 32.367 32.500 -0.009 0.000 0.728 109 K HN 0.329 nan 8.250 nan 0.000 0.454 110 A N -0.255 122.516 122.820 -0.083 0.000 2.066 110 A HA 0.062 4.380 4.320 -0.003 0.000 0.218 110 A C 1.555 179.035 177.584 -0.175 0.000 1.157 110 A CA 1.501 53.485 52.037 -0.088 0.000 0.670 110 A CB -0.004 18.983 19.000 -0.022 0.000 0.804 110 A HN 0.444 nan 8.150 nan 0.000 0.453 111 G N -2.428 106.270 108.800 -0.169 0.000 2.425 111 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.177 111 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.177 111 G C 0.261 175.087 174.900 -0.125 0.000 0.999 111 G CA 0.014 45.005 45.100 -0.182 0.000 0.723 111 G HN 0.412 nan 8.290 nan 0.000 0.491 112 M N 1.011 120.548 119.600 -0.105 0.000 2.245 112 M HA 0.249 4.727 4.480 -0.003 0.000 0.335 112 M C 1.055 177.252 176.300 -0.171 0.000 1.155 112 M CA 1.315 56.556 55.300 -0.098 0.000 1.055 112 M CB 0.238 32.800 32.600 -0.063 0.000 1.670 112 M HN 0.253 nan 8.290 nan 0.000 0.447 113 N N 3.423 121.993 118.700 -0.216 0.000 2.360 113 N HA 0.375 5.113 4.740 -0.003 0.000 0.211 113 N C -0.854 174.495 175.510 -0.268 0.000 1.147 113 N CA -0.051 52.748 53.050 -0.418 0.000 0.866 113 N CB 0.825 38.864 38.487 -0.746 0.000 1.206 113 N HN 0.463 nan 8.380 nan 0.000 0.478 114 I N 0.794 121.293 120.570 -0.119 0.000 2.534 114 I HA 0.548 4.717 4.170 -0.003 0.000 0.288 114 I C -1.147 174.984 176.117 0.024 0.000 1.077 114 I CA -1.033 60.253 61.300 -0.023 0.000 1.051 114 I CB 2.071 40.100 38.000 0.049 0.000 1.234 114 I HN -0.069 nan 8.210 nan 0.000 0.425 115 A N 6.369 129.209 122.820 0.033 0.000 2.312 115 A HA 0.748 5.066 4.320 -0.003 0.000 0.326 115 A C -0.419 177.220 177.584 0.091 0.000 1.172 115 A CA -0.579 51.492 52.037 0.057 0.000 0.821 115 A CB 1.172 20.199 19.000 0.045 0.000 1.166 115 A HN 0.808 nan 8.150 nan 0.000 0.493 116 R N 2.720 123.295 120.500 0.126 0.000 2.393 116 R HA 0.568 4.906 4.340 -0.003 0.000 0.315 116 R C -1.553 174.838 176.300 0.151 0.000 0.952 116 R CA -0.481 55.726 56.100 0.178 0.000 0.842 116 R CB 0.721 31.169 30.300 0.246 0.000 1.163 116 R HN 0.736 nan 8.270 nan 0.000 0.450 117 L N 3.726 125.033 121.223 0.141 0.000 2.275 117 L HA 0.345 4.683 4.340 -0.003 0.000 0.288 117 L C -0.053 176.882 176.870 0.108 0.000 1.046 117 L CA -0.841 54.039 54.840 0.067 0.000 0.805 117 L CB 1.242 43.328 42.059 0.045 0.000 1.193 117 L HN 0.546 nan 8.230 nan 0.000 0.426 118 N N 2.444 121.173 118.700 0.048 0.000 2.527 118 N HA 0.204 4.942 4.740 -0.003 0.000 0.236 118 N C 0.041 175.583 175.510 0.053 0.000 0.999 118 N CA -0.314 52.817 53.050 0.134 0.000 0.935 118 N CB 0.514 39.116 38.487 0.191 0.000 1.132 118 N HN 0.342 nan 8.380 nan 0.000 0.511 119 F N 1.235 121.160 119.950 -0.042 0.000 2.816 119 F HA 0.101 4.626 4.527 -0.003 0.000 0.302 119 F C 2.079 177.884 175.800 0.009 0.000 1.178 119 F CA 0.205 58.204 58.000 -0.002 0.000 1.421 119 F CB 0.096 39.065 39.000 -0.051 0.000 1.114 119 F HN 0.458 nan 8.300 nan 0.000 0.573 120 S N -1.528 114.186 115.700 0.025 0.000 2.481 120 S HA -0.036 4.432 4.470 -0.003 0.000 0.231 120 S C 0.306 174.565 174.600 -0.570 0.000 0.996 120 S CA 0.636 58.684 58.200 -0.254 0.000 0.942 120 S CB -0.268 62.712 63.200 -0.368 0.000 0.768 120 S HN 0.262 nan 8.310 nan 0.000 0.520 121 H N -0.607 118.494 119.070 0.050 0.000 2.851 121 H HA 0.509 5.063 4.556 -0.003 0.000 0.372 121 H C 0.284 175.523 175.328 -0.149 0.000 1.158 121 H CA -0.136 55.882 56.048 -0.050 0.000 1.159 121 H CB 1.309 31.024 29.762 -0.079 0.000 1.757 121 H HN 0.261 nan 8.280 nan 0.000 0.546 122 G N 1.462 110.158 108.800 -0.173 0.000 2.879 122 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.686 122 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.686 122 G C 0.159 174.853 174.900 -0.344 0.000 1.115 122 G CA -0.184 44.614 45.100 -0.502 0.000 0.770 122 G HN 0.868 nan 8.290 nan 0.000 0.601 123 S N 1.162 116.706 115.700 -0.261 0.000 2.617 123 S HA 0.325 4.793 4.470 -0.003 0.000 0.255 123 S C 1.356 175.930 174.600 -0.043 0.000 1.318 123 S CA 0.722 58.840 58.200 -0.137 0.000 0.978 123 S CB 0.679 63.834 63.200 -0.075 0.000 0.961 123 S HN 0.774 nan 8.310 nan 0.000 0.582 124 H N 0.892 119.927 119.070 -0.058 0.000 2.357 124 H HA 0.049 4.603 4.556 -0.003 0.000 0.301 124 H C 2.063 177.388 175.328 -0.006 0.000 1.082 124 H CA 1.914 57.876 56.048 -0.143 0.000 1.342 124 H CB -0.731 29.023 29.762 -0.013 0.000 1.389 124 H HN 0.718 nan 8.280 nan 0.000 0.511 125 E N 0.040 120.366 120.200 0.210 0.000 2.160 125 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 125 E C 2.077 178.740 176.600 0.105 0.000 0.991 125 E CA 0.925 57.432 56.400 0.178 0.000 0.810 125 E CB -0.608 29.169 29.700 0.129 0.000 0.742 125 E HN 0.577 nan 8.360 nan 0.000 0.466 126 Y N 0.488 120.724 120.300 -0.107 0.000 2.200 126 Y HA -0.211 4.337 4.550 -0.003 0.000 0.290 126 Y C 2.123 177.887 175.900 -0.226 0.000 1.137 126 Y CA 1.780 59.751 58.100 -0.216 0.000 1.163 126 Y CB 0.009 38.246 38.460 -0.371 0.000 0.988 126 Y HN 0.154 nan 8.280 nan 0.000 0.518 127 H N -0.550 118.494 119.070 -0.043 0.000 2.470 127 H HA 0.097 4.651 4.556 -0.003 0.000 0.289 127 H C 2.348 177.701 175.328 0.041 0.000 1.033 127 H CA 0.858 56.839 56.048 -0.112 0.000 1.331 127 H CB -0.608 28.980 29.762 -0.290 0.000 1.414 127 H HN 0.507 nan 8.280 nan 0.000 0.545 128 A N 1.306 124.284 122.820 0.263 0.000 1.917 128 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 128 A C 2.281 179.901 177.584 0.061 0.000 1.182 128 A CA 1.934 54.084 52.037 0.188 0.000 0.633 128 A CB -0.409 18.729 19.000 0.230 0.000 0.819 128 A HN 0.437 nan 8.150 nan 0.000 0.448 129 E N -0.454 119.738 120.200 -0.013 0.000 2.152 129 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 129 E C 2.269 178.821 176.600 -0.079 0.000 0.983 129 E CA 1.036 57.397 56.400 -0.064 0.000 0.818 129 E CB -0.030 29.579 29.700 -0.152 0.000 0.758 129 E HN 0.624 nan 8.360 nan 0.000 0.467 130 S N 0.595 116.234 115.700 -0.100 0.000 2.357 130 S HA -0.088 4.380 4.470 -0.003 0.000 0.221 130 S C 2.002 176.608 174.600 0.009 0.000 1.031 130 S CA 0.657 58.815 58.200 -0.070 0.000 0.982 130 S CB -0.107 63.066 63.200 -0.045 0.000 0.853 130 S HN 0.180 nan 8.310 nan 0.000 0.458 131 I N 2.135 122.735 120.570 0.050 0.000 2.099 131 I HA -0.258 3.910 4.170 -0.003 0.000 0.239 131 I C 2.771 178.916 176.117 0.047 0.000 1.066 131 I CA 1.272 62.609 61.300 0.061 0.000 1.324 131 I CB -0.617 37.423 38.000 0.066 0.000 1.037 131 I HN 0.262 nan 8.210 nan 0.000 0.401 132 A N 0.744 123.589 122.820 0.042 0.000 1.948 132 A HA -0.283 4.035 4.320 -0.003 0.000 0.220 132 A C 2.027 179.628 177.584 0.028 0.000 1.177 132 A CA 2.493 54.554 52.037 0.040 0.000 0.636 132 A CB -1.152 17.871 19.000 0.039 0.000 0.815 132 A HN 0.590 nan 8.150 nan 0.000 0.449 133 N N -0.566 118.142 118.700 0.012 0.000 2.135 133 N HA -0.059 4.679 4.740 -0.003 0.000 0.186 133 N C 1.646 177.173 175.510 0.028 0.000 1.027 133 N CA 1.069 54.126 53.050 0.011 0.000 0.849 133 N CB -0.238 38.242 38.487 -0.012 0.000 1.002 133 N HN 0.227 nan 8.380 nan 0.000 0.425 134 V N 1.971 121.904 119.914 0.032 0.000 2.222 134 V HA -0.335 3.783 4.120 -0.003 0.000 0.252 134 V C 2.238 178.366 176.094 0.057 0.000 1.060 134 V CA 1.838 64.164 62.300 0.043 0.000 1.027 134 V CB -0.583 31.266 31.823 0.043 0.000 0.644 134 V HN 0.297 nan 8.190 nan 0.000 0.448 135 R N -0.613 119.922 120.500 0.059 0.000 2.117 135 R HA -0.250 4.088 4.340 -0.003 0.000 0.243 135 R C 2.382 178.731 176.300 0.081 0.000 1.143 135 R CA 2.011 58.156 56.100 0.075 0.000 0.968 135 R CB -0.345 29.998 30.300 0.071 0.000 0.863 135 R HN 0.709 nan 8.270 nan 0.000 0.444 136 E N 0.322 120.559 120.200 0.061 0.000 2.046 136 E HA -0.154 4.194 4.350 -0.003 0.000 0.190 136 E C 1.983 178.620 176.600 0.062 0.000 0.982 136 E CA 0.990 57.422 56.400 0.054 0.000 0.800 136 E CB -0.047 29.671 29.700 0.031 0.000 0.756 136 E HN 0.365 nan 8.360 nan 0.000 0.449 137 A N 0.602 123.464 122.820 0.069 0.000 1.940 137 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 137 A C 2.365 180.070 177.584 0.201 0.000 1.176 137 A CA 1.604 53.704 52.037 0.105 0.000 0.631 137 A CB -0.665 18.398 19.000 0.106 0.000 0.814 137 A HN 0.240 nan 8.150 nan 0.000 0.446 138 V N 0.169 120.180 119.914 0.163 0.000 2.307 138 V HA -0.148 3.970 4.120 -0.003 0.000 0.245 138 V C 2.163 178.420 176.094 0.271 0.000 1.045 138 V CA 1.942 64.349 62.300 0.178 0.000 1.024 138 V CB -0.685 31.189 31.823 0.084 0.000 0.651 138 V HN 0.495 nan 8.190 nan 0.000 0.449 139 E N 0.735 121.069 120.200 0.224 0.000 2.511 139 E HA -0.049 4.299 4.350 -0.003 0.000 0.196 139 E C 2.245 178.943 176.600 0.164 0.000 1.066 139 E CA 0.944 57.493 56.400 0.249 0.000 0.871 139 E CB -0.481 29.320 29.700 0.168 0.000 0.863 139 E HN 0.774 nan 8.360 nan 0.000 0.520 140 S N -0.375 115.371 115.700 0.077 0.000 2.507 140 S HA -0.072 4.396 4.470 -0.003 0.000 0.235 140 S C 1.130 175.568 174.600 -0.271 0.000 0.988 140 S CA 0.394 58.502 58.200 -0.153 0.000 0.944 140 S CB -0.417 62.597 63.200 -0.310 0.000 0.762 140 S HN 0.164 nan 8.310 nan 0.000 0.526 141 F N 0.888 120.899 119.950 0.101 0.000 2.654 141 F HA 0.622 5.147 4.527 -0.003 0.000 0.303 141 F C 1.985 177.923 175.800 0.229 0.000 1.099 141 F CA -0.579 57.494 58.000 0.122 0.000 1.270 141 F CB -0.350 38.698 39.000 0.080 0.000 1.024 141 F HN 0.211 nan 8.300 nan 0.000 0.548 142 A N 0.548 123.599 122.820 0.385 0.000 2.186 142 A HA -0.060 4.258 4.320 -0.003 0.000 0.219 142 A C 2.529 180.208 177.584 0.159 0.000 1.159 142 A CA 1.445 53.646 52.037 0.273 0.000 0.680 142 A CB -1.306 17.771 19.000 0.129 0.000 0.787 142 A HN 0.453 nan 8.150 nan 0.000 0.467 143 G N -1.245 107.645 108.800 0.151 0.000 2.537 143 G HA2 0.069 4.028 3.960 -0.003 0.000 0.220 143 G HA3 0.069 4.028 3.960 -0.003 0.000 0.220 143 G C 0.433 175.395 174.900 0.103 0.000 1.111 143 G CA 1.115 46.272 45.100 0.095 0.000 0.748 143 G HN 0.516 nan 8.290 nan 0.000 0.564 144 S N -0.614 115.173 115.700 0.146 0.000 2.382 144 S HA 0.339 4.807 4.470 -0.003 0.000 0.228 144 S C -2.116 172.587 174.600 0.171 0.000 0.996 144 S CA -0.683 57.596 58.200 0.131 0.000 1.094 144 S CB 2.250 65.522 63.200 0.121 0.000 1.209 144 S HN -0.129 nan 8.310 nan 0.000 0.420 145 P HA -0.119 nan 4.420 nan 0.000 0.218 145 P C 1.084 178.583 177.300 0.332 0.000 1.147 145 P CA 1.076 64.312 63.100 0.226 0.000 0.827 145 P CB 0.078 31.897 31.700 0.199 0.000 0.778 146 L N -1.925 119.424 121.223 0.211 0.000 2.291 146 L HA -0.047 4.291 4.340 -0.003 0.000 0.214 146 L C 2.368 179.257 176.870 0.032 0.000 1.120 146 L CA 1.426 56.294 54.840 0.045 0.000 0.799 146 L CB -0.606 41.442 42.059 -0.019 0.000 0.925 146 L HN 0.081 nan 8.230 nan 0.000 0.446 147 S N -1.342 114.420 115.700 0.104 0.000 2.499 147 S HA -0.033 4.435 4.470 -0.003 0.000 0.225 147 S C 0.768 175.444 174.600 0.125 0.000 1.050 147 S CA -0.515 57.730 58.200 0.075 0.000 0.928 147 S CB -0.083 63.154 63.200 0.063 0.000 0.803 147 S HN 0.297 nan 8.310 nan 0.000 0.506 148 Y N 3.592 123.944 120.300 0.086 0.000 2.996 148 Y HA -0.082 4.466 4.550 -0.003 0.000 0.367 148 Y C 0.146 176.087 175.900 0.067 0.000 1.251 148 Y CA 0.808 58.966 58.100 0.096 0.000 1.614 148 Y CB 0.151 38.691 38.460 0.133 0.000 1.123 148 Y HN 0.188 nan 8.280 nan 0.000 0.571 149 R N 8.169 128.401 120.500 -0.447 0.000 2.310 149 R HA 0.329 4.667 4.340 -0.003 0.000 0.316 149 R C -2.465 173.530 176.300 -0.509 0.000 1.004 149 R CA -1.927 53.970 56.100 -0.338 0.000 0.900 149 R CB 0.864 31.009 30.300 -0.259 0.000 1.152 149 R HN 0.458 nan 8.270 nan 0.000 0.513 150 P HA -0.014 nan 4.420 nan 0.000 0.268 150 P C -0.720 176.558 177.300 -0.036 0.000 1.208 150 P CA -0.129 62.877 63.100 -0.158 0.000 0.777 150 P CB 0.776 32.560 31.700 0.139 0.000 0.875 151 V N 1.351 121.256 119.914 -0.016 0.000 2.735 151 V HA 0.640 4.759 4.120 -0.003 0.000 0.310 151 V C 0.201 176.322 176.094 0.046 0.000 1.061 151 V CA -0.840 61.456 62.300 -0.008 0.000 0.913 151 V CB 1.897 33.687 31.823 -0.055 0.000 1.005 151 V HN 0.712 nan 8.190 nan 0.000 0.428 152 A N 5.001 127.848 122.820 0.046 0.000 2.271 152 A HA 0.854 5.172 4.320 -0.003 0.000 0.288 152 A C -0.564 177.028 177.584 0.014 0.000 1.094 152 A CA -0.455 51.608 52.037 0.044 0.000 0.828 152 A CB 0.526 19.558 19.000 0.053 0.000 1.091 152 A HN 0.701 nan 8.150 nan 0.000 0.493 153 I N 0.787 121.355 120.570 -0.003 0.000 2.439 153 I HA 0.503 4.671 4.170 -0.003 0.000 0.285 153 I C 0.045 176.124 176.117 -0.064 0.000 1.021 153 I CA -0.232 61.066 61.300 -0.005 0.000 1.091 153 I CB 1.616 39.631 38.000 0.025 0.000 1.242 153 I HN 0.696 nan 8.210 nan 0.000 0.439 154 A N 7.316 130.076 122.820 -0.100 0.000 2.342 154 A HA 0.761 5.079 4.320 -0.003 0.000 0.323 154 A C -1.110 176.390 177.584 -0.139 0.000 1.125 154 A CA -0.547 51.320 52.037 -0.283 0.000 0.785 154 A CB 1.782 20.375 19.000 -0.679 0.000 1.221 154 A HN 0.777 nan 8.150 nan 0.000 0.463 155 L N 2.222 123.350 121.223 -0.158 0.000 2.282 155 L HA 0.513 4.851 4.340 -0.003 0.000 0.288 155 L C -0.937 175.939 176.870 0.010 0.000 1.033 155 L CA -0.535 54.287 54.840 -0.031 0.000 0.807 155 L CB 1.229 43.203 42.059 -0.142 0.000 1.209 155 L HN 0.705 nan 8.230 nan 0.000 0.423 156 D N 3.952 124.457 120.400 0.175 0.000 2.427 156 D HA 0.115 4.754 4.640 -0.003 0.000 0.226 156 D C -0.407 175.994 176.300 0.167 0.000 1.076 156 D CA -0.208 53.928 54.000 0.228 0.000 0.849 156 D CB 1.454 42.421 40.800 0.278 0.000 1.052 156 D HN 0.529 nan 8.370 nan 0.000 0.515 157 T N 3.041 117.646 114.554 0.086 0.000 2.934 157 T HA -0.071 4.277 4.350 -0.003 0.000 0.306 157 T C 1.319 176.085 174.700 0.110 0.000 1.042 157 T CA 0.201 62.333 62.100 0.053 0.000 1.145 157 T CB 0.945 69.826 68.868 0.021 0.000 0.982 157 T HN 0.400 nan 8.240 nan 0.000 0.544 158 K N 3.026 123.504 120.400 0.130 0.000 2.062 158 K HA 0.029 4.348 4.320 -0.003 0.000 0.205 158 K C 1.230 177.916 176.600 0.144 0.000 1.051 158 K CA 1.207 57.571 56.287 0.128 0.000 0.941 158 K CB -0.717 31.854 32.500 0.119 0.000 0.719 158 K HN 0.959 nan 8.250 nan 0.000 0.440 159 G N 0.675 109.552 108.800 0.128 0.000 2.598 159 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.244 159 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.244 159 G C -2.424 172.525 174.900 0.083 0.000 1.302 159 G CA -0.056 45.137 45.100 0.155 0.000 0.903 159 G HN 0.290 nan 8.290 nan 0.000 0.575 160 P HA 0.292 nan 4.420 nan 0.000 0.214 160 P C 0.254 177.344 177.300 -0.350 0.000 1.807 160 P CA -0.219 62.764 63.100 -0.196 0.000 0.921 160 P CB 0.028 31.566 31.700 -0.271 0.000 1.835 161 E N 1.050 121.157 120.200 -0.155 0.000 2.447 161 E HA 0.156 4.504 4.350 -0.003 0.000 0.259 161 E C 0.290 176.792 176.600 -0.162 0.000 1.196 161 E CA 0.159 56.492 56.400 -0.112 0.000 0.995 161 E CB 0.706 30.411 29.700 0.009 0.000 0.974 161 E HN 0.289 nan 8.360 nan 0.000 0.465 162 I N 1.614 122.118 120.570 -0.110 0.000 2.534 162 I HA 0.326 4.495 4.170 -0.003 0.000 0.286 162 I C -0.252 175.861 176.117 -0.006 0.000 1.094 162 I CA -0.462 60.792 61.300 -0.077 0.000 1.055 162 I CB 1.520 39.457 38.000 -0.106 0.000 1.225 162 I HN 0.256 nan 8.210 nan 0.000 0.435 163 R N 2.604 123.119 120.500 0.024 0.000 2.854 163 R HA 0.658 4.997 4.340 -0.003 0.000 0.271 163 R C 0.017 176.374 176.300 0.094 0.000 0.994 163 R CA -0.757 55.388 56.100 0.074 0.000 0.945 163 R CB 2.619 32.983 30.300 0.107 0.000 1.194 163 R HN 0.693 nan 8.270 nan 0.000 0.476 164 T N -1.542 113.093 114.554 0.135 0.000 2.814 164 T HA 0.481 4.829 4.350 -0.003 0.000 0.284 164 T C 0.815 175.742 174.700 0.378 0.000 0.998 164 T CA -0.595 61.627 62.100 0.202 0.000 0.935 164 T CB 0.983 69.945 68.868 0.155 0.000 1.167 164 T HN 0.581 nan 8.240 nan 0.000 0.545 165 G N -0.563 108.542 108.800 0.507 0.000 2.543 165 G HA2 0.538 4.496 3.960 -0.003 0.000 0.290 165 G HA3 0.538 4.496 3.960 -0.003 0.000 0.290 165 G C -0.371 174.619 174.900 0.149 0.000 1.310 165 G CA -1.157 44.164 45.100 0.369 0.000 1.025 165 G HN 0.739 nan 8.290 nan 0.000 0.502 166 I N -0.420 120.174 120.570 0.038 0.000 2.779 166 I HA 0.177 4.345 4.170 -0.003 0.000 0.285 166 I C 0.212 176.337 176.117 0.014 0.000 1.134 166 I CA -0.506 60.802 61.300 0.013 0.000 1.398 166 I CB 0.517 38.500 38.000 -0.029 0.000 1.404 166 I HN 0.010 nan 8.210 nan 0.000 0.587 167 L N 3.440 124.674 121.223 0.017 0.000 2.375 167 L HA 0.215 4.553 4.340 -0.003 0.000 0.271 167 L C 0.576 177.449 176.870 0.005 0.000 1.107 167 L CA -0.259 54.594 54.840 0.022 0.000 0.806 167 L CB 0.171 42.245 42.059 0.025 0.000 1.146 167 L HN 0.619 nan 8.230 nan 0.000 0.447 168 Q N 2.556 122.364 119.800 0.012 0.000 2.851 168 Q HA 0.061 4.399 4.340 -0.003 0.000 0.319 168 Q C 0.733 176.731 176.000 -0.002 0.000 1.225 168 Q CA 0.915 56.721 55.803 0.005 0.000 1.110 168 Q CB -0.496 28.253 28.738 0.020 0.000 1.128 168 Q HN 0.878 nan 8.270 nan 0.000 0.440 169 G N 3.053 111.845 108.800 -0.014 0.000 2.370 169 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.293 169 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.293 169 G C 0.149 175.044 174.900 -0.010 0.000 0.992 169 G CA 0.150 45.241 45.100 -0.015 0.000 1.247 169 G HN 0.898 nan 8.290 nan 0.000 0.505 170 G N 0.481 109.276 108.800 -0.010 0.000 4.079 170 G HA2 0.661 4.619 3.960 -0.003 0.000 0.271 170 G HA3 0.661 4.619 3.960 -0.003 0.000 0.271 170 G C -1.376 173.521 174.900 -0.004 0.000 1.144 170 G CA 0.021 45.119 45.100 -0.003 0.000 0.700 170 G HN 0.212 nan 8.290 nan 0.000 0.500 171 P HA 0.151 nan 4.420 nan 0.000 0.235 171 P C -0.157 177.135 177.300 -0.013 0.000 1.177 171 P CA 0.771 63.862 63.100 -0.015 0.000 0.785 171 P CB 0.668 32.355 31.700 -0.023 0.000 0.885 172 E N -0.730 119.465 120.200 -0.010 0.000 2.850 172 E HA 0.403 4.751 4.350 -0.003 0.000 0.368 172 E C -1.012 175.586 176.600 -0.003 0.000 1.116 172 E CA -0.488 55.907 56.400 -0.008 0.000 0.787 172 E CB 0.045 29.737 29.700 -0.012 0.000 1.561 172 E HN -0.071 nan 8.360 nan 0.000 0.381 173 S N 0.279 115.980 115.700 0.002 0.000 2.565 173 S HA 0.728 5.196 4.470 -0.003 0.000 0.274 173 S C -0.932 173.674 174.600 0.011 0.000 1.144 173 S CA -1.241 56.962 58.200 0.005 0.000 0.849 173 S CB 1.640 64.842 63.200 0.003 0.000 1.103 173 S HN 0.182 nan 8.310 nan 0.000 0.455 174 E N 0.577 120.785 120.200 0.013 0.000 2.317 174 E HA 0.658 5.006 4.350 -0.003 0.000 0.270 174 E C -0.874 175.736 176.600 0.018 0.000 0.885 174 E CA -1.028 55.383 56.400 0.017 0.000 0.760 174 E CB 2.224 31.934 29.700 0.017 0.000 1.227 174 E HN 0.392 nan 8.360 nan 0.000 0.434 175 V N 1.340 121.267 119.914 0.022 0.000 3.441 175 V HA 0.164 4.282 4.120 -0.003 0.000 0.300 175 V C 0.117 176.221 176.094 0.018 0.000 1.062 175 V CA -0.168 62.145 62.300 0.020 0.000 1.064 175 V CB 1.320 33.158 31.823 0.025 0.000 1.197 175 V HN 0.668 nan 8.190 nan 0.000 0.451 176 E N 1.849 122.058 120.200 0.014 0.000 2.279 176 E HA 0.312 4.661 4.350 -0.003 0.000 0.252 176 E C -1.417 175.189 176.600 0.010 0.000 0.894 176 E CA -0.462 55.946 56.400 0.013 0.000 0.785 176 E CB 1.278 30.984 29.700 0.011 0.000 1.237 176 E HN 0.530 nan 8.360 nan 0.000 0.418 177 L N 4.077 125.306 121.223 0.010 0.000 2.361 177 L HA 0.255 4.593 4.340 -0.003 0.000 0.278 177 L C 0.103 176.974 176.870 0.001 0.000 1.113 177 L CA -0.510 54.333 54.840 0.005 0.000 0.849 177 L CB 0.817 42.878 42.059 0.004 0.000 1.155 177 L HN 0.183 nan 8.230 nan 0.000 0.452 178 V N 4.169 124.082 119.914 -0.002 0.000 2.439 178 V HA 0.160 4.278 4.120 -0.003 0.000 0.282 178 V C 0.599 176.688 176.094 -0.008 0.000 1.039 178 V CA -0.921 61.377 62.300 -0.003 0.000 0.913 178 V CB 1.482 33.303 31.823 -0.002 0.000 0.983 178 V HN 0.653 nan 8.190 nan 0.000 0.460 179 K N 3.003 123.399 120.400 -0.008 0.000 2.473 179 K HA 0.150 4.468 4.320 -0.003 0.000 0.277 179 K C 1.201 177.793 176.600 -0.013 0.000 1.052 179 K CA 1.275 57.555 56.287 -0.012 0.000 1.114 179 K CB -0.112 32.383 32.500 -0.008 0.000 0.869 179 K HN 1.192 nan 8.250 nan 0.000 0.481 180 G N 2.189 110.978 108.800 -0.018 0.000 2.157 180 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.239 180 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.239 180 G C -0.070 174.820 174.900 -0.017 0.000 0.982 180 G CA 0.364 45.453 45.100 -0.018 0.000 0.650 180 G HN 0.756 nan 8.290 nan 0.000 0.527 181 S N -1.053 114.637 115.700 -0.017 0.000 2.690 181 S HA 0.752 5.220 4.470 -0.003 0.000 0.291 181 S C -0.218 174.369 174.600 -0.020 0.000 1.138 181 S CA -0.531 57.659 58.200 -0.016 0.000 1.013 181 S CB 2.251 65.443 63.200 -0.012 0.000 1.053 181 S HN 0.350 nan 8.310 nan 0.000 0.539 182 Q N 0.578 120.366 119.800 -0.020 0.000 2.288 182 Q HA 0.542 4.880 4.340 -0.003 0.000 0.258 182 Q C -1.364 174.620 176.000 -0.027 0.000 0.957 182 Q CA -0.125 55.663 55.803 -0.025 0.000 0.919 182 Q CB 1.041 29.765 28.738 -0.024 0.000 1.185 182 Q HN 0.609 nan 8.270 nan 0.000 0.408 183 V N 5.109 125.003 119.914 -0.033 0.000 2.487 183 V HA 0.298 4.416 4.120 -0.003 0.000 0.298 183 V C -0.756 175.311 176.094 -0.046 0.000 1.028 183 V CA -0.893 61.387 62.300 -0.034 0.000 0.860 183 V CB 1.828 33.633 31.823 -0.030 0.000 0.991 183 V HN 0.686 nan 8.190 nan 0.000 0.427 184 L N 6.807 127.996 121.223 -0.056 0.000 2.261 184 L HA 0.493 4.831 4.340 -0.003 0.000 0.289 184 L C -0.408 176.413 176.870 -0.081 0.000 1.059 184 L CA 0.149 54.942 54.840 -0.079 0.000 0.816 184 L CB 1.486 43.479 42.059 -0.110 0.000 1.191 184 L HN 0.411 nan 8.230 nan 0.000 0.431 185 V N 5.144 125.011 119.914 -0.078 0.000 2.509 185 V HA 0.478 4.597 4.120 -0.003 0.000 0.284 185 V C 0.294 176.325 176.094 -0.105 0.000 1.047 185 V CA -0.130 62.122 62.300 -0.080 0.000 0.952 185 V CB 1.946 33.724 31.823 -0.075 0.000 0.988 185 V HN 0.939 nan 8.190 nan 0.000 0.469 186 T N 3.017 117.505 114.554 -0.110 0.000 2.903 186 T HA 0.486 4.834 4.350 -0.003 0.000 0.299 186 T C 0.275 174.888 174.700 -0.143 0.000 1.093 186 T CA -0.506 61.533 62.100 -0.102 0.000 1.002 186 T CB 1.858 70.665 68.868 -0.100 0.000 1.127 186 T HN 0.371 nan 8.240 nan 0.000 0.488 187 V N -2.073 117.799 119.914 -0.070 0.000 3.477 187 V HA 0.264 4.382 4.120 -0.003 0.000 0.297 187 V C 0.392 176.596 176.094 0.184 0.000 1.433 187 V CA -0.387 61.849 62.300 -0.108 0.000 1.052 187 V CB -0.124 31.634 31.823 -0.108 0.000 0.895 187 V HN 0.875 nan 8.190 nan 0.000 0.438 188 D N 2.646 123.274 120.400 0.379 0.000 2.339 188 D HA 0.201 4.839 4.640 -0.003 0.000 0.256 188 D C -1.580 175.071 176.300 0.586 0.000 1.214 188 D CA -1.995 52.297 54.000 0.487 0.000 0.877 188 D CB 2.127 43.312 40.800 0.642 0.000 1.111 188 D HN 0.098 nan 8.370 nan 0.000 0.478 189 P HA -0.094 nan 4.420 nan 0.000 0.221 189 P C 0.893 178.169 177.300 -0.041 0.000 1.145 189 P CA 0.982 64.222 63.100 0.234 0.000 0.795 189 P CB 0.176 31.965 31.700 0.147 0.000 0.775 190 A N -1.598 121.182 122.820 -0.067 0.000 2.015 190 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 190 A C 1.724 179.074 177.584 -0.391 0.000 1.163 190 A CA 1.197 53.057 52.037 -0.296 0.000 0.646 190 A CB -1.561 17.162 19.000 -0.461 0.000 0.806 190 A HN 0.161 nan 8.150 nan 0.000 0.448 191 F N -1.289 118.620 119.950 -0.068 0.000 2.698 191 F HA 0.152 4.677 4.527 -0.003 0.000 0.295 191 F C 2.087 177.699 175.800 -0.313 0.000 1.124 191 F CA 0.276 58.234 58.000 -0.070 0.000 1.426 191 F CB -0.087 38.978 39.000 0.109 0.000 1.120 191 F HN 0.084 nan 8.300 nan 0.000 0.583 192 R N -0.018 120.065 120.500 -0.694 0.000 2.292 192 R HA -0.272 4.066 4.340 -0.003 0.000 0.268 192 R C 1.258 177.167 176.300 -0.653 0.000 1.150 192 R CA 2.005 57.218 56.100 -1.478 0.000 0.993 192 R CB -0.729 28.781 30.300 -1.317 0.000 0.901 192 R HN 0.157 nan 8.270 nan 0.000 0.470 193 T N -0.868 113.486 114.554 -0.335 0.000 3.132 193 T HA 0.249 4.598 4.350 -0.003 0.000 0.274 193 T C 0.506 175.161 174.700 -0.076 0.000 1.011 193 T CA -0.280 61.708 62.100 -0.187 0.000 0.899 193 T CB 0.244 69.007 68.868 -0.176 0.000 1.089 193 T HN 0.176 nan 8.240 nan 0.000 0.543 194 R N 0.895 121.386 120.500 -0.016 0.000 2.652 194 R HA 0.290 4.628 4.340 -0.003 0.000 0.372 194 R C 0.766 177.128 176.300 0.103 0.000 1.104 194 R CA -0.392 55.751 56.100 0.073 0.000 1.072 194 R CB 0.738 31.142 30.300 0.174 0.000 1.367 194 R HN 0.221 nan 8.270 nan 0.000 0.577 195 G N 1.522 110.369 108.800 0.077 0.000 2.313 195 G HA2 0.045 4.004 3.960 -0.003 0.000 0.250 195 G HA3 0.045 4.004 3.960 -0.003 0.000 0.250 195 G C -0.157 174.777 174.900 0.058 0.000 1.281 195 G CA -0.175 44.975 45.100 0.083 0.000 0.917 195 G HN 0.364 nan 8.290 nan 0.000 0.501 196 N N 0.221 118.953 118.700 0.053 0.000 3.229 196 N HA 0.539 5.277 4.740 -0.003 0.000 0.315 196 N C 0.692 176.218 175.510 0.027 0.000 1.520 196 N CA -0.354 52.718 53.050 0.036 0.000 0.769 196 N CB 0.944 39.452 38.487 0.035 0.000 1.766 196 N HN 0.341 nan 8.380 nan 0.000 0.618 197 A N -1.092 121.739 122.820 0.019 0.000 2.239 197 A HA 0.063 4.381 4.320 -0.003 0.000 0.209 197 A C 0.494 178.081 177.584 0.005 0.000 1.171 197 A CA 0.515 52.560 52.037 0.012 0.000 0.768 197 A CB -0.873 18.132 19.000 0.009 0.000 0.790 197 A HN 0.591 nan 8.150 nan 0.000 0.478 198 N N -0.883 117.819 118.700 0.003 0.000 2.160 198 N HA 0.088 4.826 4.740 -0.003 0.000 0.226 198 N C -1.031 174.466 175.510 -0.022 0.000 1.256 198 N CA 0.352 53.397 53.050 -0.010 0.000 0.890 198 N CB 1.233 39.713 38.487 -0.011 0.000 1.116 198 N HN 0.152 nan 8.380 nan 0.000 0.517 199 T N 0.530 115.079 114.554 -0.008 0.000 3.548 199 T HA 0.211 4.559 4.350 -0.003 0.000 0.329 199 T C -0.554 174.166 174.700 0.034 0.000 0.960 199 T CA -0.562 61.528 62.100 -0.016 0.000 1.041 199 T CB 1.955 70.800 68.868 -0.039 0.000 1.065 199 T HN -0.045 nan 8.240 nan 0.000 0.459 200 V N 1.292 121.228 119.914 0.037 0.000 2.547 200 V HA 0.896 5.014 4.120 -0.003 0.000 0.299 200 V C -0.712 175.466 176.094 0.139 0.000 1.040 200 V CA -1.006 61.347 62.300 0.089 0.000 0.913 200 V CB 1.644 33.501 31.823 0.057 0.000 0.992 200 V HN 0.925 nan 8.190 nan 0.000 0.449 201 W N 4.246 125.557 121.300 0.017 0.000 2.551 201 W HA 0.775 5.433 4.660 -0.003 0.000 0.330 201 W C -1.380 175.163 176.519 0.040 0.000 1.063 201 W CA -0.694 56.670 57.345 0.032 0.000 1.222 201 W CB 1.839 31.341 29.460 0.070 0.000 1.349 201 W HN 0.641 nan 8.180 nan 0.000 0.536 202 V N 5.852 125.239 119.914 -0.878 0.000 2.588 202 V HA 0.116 4.234 4.120 -0.003 0.000 0.304 202 V C 0.069 175.335 176.094 -1.381 0.000 1.042 202 V CA -0.666 61.183 62.300 -0.752 0.000 0.877 202 V CB 2.003 33.608 31.823 -0.364 0.000 0.996 202 V HN 0.636 nan 8.190 nan 0.000 0.425 203 D N 1.765 121.656 120.400 -0.848 0.000 2.332 203 D HA -0.086 4.552 4.640 -0.003 0.000 0.244 203 D C 0.048 176.265 176.300 -0.139 0.000 1.136 203 D CA 0.192 53.910 54.000 -0.471 0.000 0.884 203 D CB -0.112 40.698 40.800 0.016 0.000 0.906 203 D HN 0.412 nan 8.370 nan 0.000 0.520 204 Y N 0.740 120.852 120.300 -0.313 0.000 2.915 204 Y HA 0.342 4.890 4.550 -0.003 0.000 0.350 204 Y C -1.872 173.925 175.900 -0.173 0.000 1.061 204 Y CA -3.211 54.776 58.100 -0.187 0.000 1.179 204 Y CB 0.915 39.284 38.460 -0.152 0.000 1.180 204 Y HN -0.208 nan 8.280 nan 0.000 0.605 205 P HA -0.330 nan 4.420 nan 0.000 0.222 205 P C 1.229 178.197 177.300 -0.554 0.000 1.147 205 P CA 1.981 64.877 63.100 -0.340 0.000 0.958 205 P CB 0.439 32.028 31.700 -0.185 0.000 0.788 206 N N -0.798 117.398 118.700 -0.840 0.000 2.513 206 N HA -0.121 4.617 4.740 -0.003 0.000 0.187 206 N C 1.619 176.672 175.510 -0.762 0.000 1.056 206 N CA 0.304 52.907 53.050 -0.746 0.000 0.907 206 N CB -0.969 37.214 38.487 -0.507 0.000 0.954 206 N HN 0.211 nan 8.380 nan 0.000 0.445 207 I N 0.574 120.529 120.570 -1.025 0.000 2.479 207 I HA -0.261 3.907 4.170 -0.003 0.000 0.258 207 I C 1.615 177.614 176.117 -0.197 0.000 1.165 207 I CA 1.022 62.105 61.300 -0.361 0.000 1.422 207 I CB 0.179 38.098 38.000 -0.135 0.000 1.087 207 I HN 0.007 nan 8.210 nan 0.000 0.441 208 V N -1.370 118.404 119.914 -0.232 0.000 2.788 208 V HA 0.004 4.123 4.120 -0.003 0.000 0.251 208 V C 2.096 178.126 176.094 -0.107 0.000 1.068 208 V CA 1.082 63.296 62.300 -0.143 0.000 1.090 208 V CB -0.620 31.121 31.823 -0.137 0.000 0.710 208 V HN 0.449 nan 8.190 nan 0.000 0.467 209 R N -0.034 120.393 120.500 -0.121 0.000 2.633 209 R HA 0.412 4.750 4.340 -0.003 0.000 0.348 209 R C 0.258 176.527 176.300 -0.053 0.000 1.100 209 R CA 0.438 56.492 56.100 -0.077 0.000 1.068 209 R CB 1.133 31.389 30.300 -0.074 0.000 1.351 209 R HN 0.455 nan 8.270 nan 0.000 0.575 210 V N -0.568 119.318 119.914 -0.047 0.000 3.229 210 V HA 0.163 4.281 4.120 -0.003 0.000 0.239 210 V C 0.156 176.256 176.094 0.010 0.000 1.390 210 V CA 0.245 62.547 62.300 0.002 0.000 1.231 210 V CB 1.404 33.265 31.823 0.063 0.000 1.025 210 V HN -0.018 nan 8.190 nan 0.000 0.461 211 V N 3.726 123.638 119.914 -0.003 0.000 2.320 211 V HA 0.361 4.479 4.120 -0.003 0.000 0.265 211 V C -2.288 173.798 176.094 -0.012 0.000 1.048 211 V CA -1.588 60.713 62.300 0.001 0.000 0.865 211 V CB 0.405 32.229 31.823 0.002 0.000 1.043 211 V HN 0.344 nan 8.190 nan 0.000 0.474 212 P HA 0.127 nan 4.420 nan 0.000 0.269 212 P C 0.015 177.306 177.300 -0.014 0.000 1.215 212 P CA -0.128 62.966 63.100 -0.010 0.000 0.780 212 P CB 0.514 32.212 31.700 -0.004 0.000 0.898 213 V N 1.882 121.786 119.914 -0.017 0.000 2.872 213 V HA 0.234 4.352 4.120 -0.003 0.000 0.307 213 V C 1.728 177.813 176.094 -0.015 0.000 1.072 213 V CA 1.955 64.244 62.300 -0.018 0.000 1.148 213 V CB -0.072 31.741 31.823 -0.018 0.000 0.954 213 V HN 1.044 nan 8.190 nan 0.000 0.490 214 G N 3.204 111.993 108.800 -0.018 0.000 2.417 214 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.233 214 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.233 214 G C 0.775 175.665 174.900 -0.017 0.000 1.103 214 G CA 0.300 45.391 45.100 -0.016 0.000 0.647 214 G HN 1.577 nan 8.290 nan 0.000 0.512 215 G N 0.307 109.098 108.800 -0.014 0.000 2.707 215 G HA2 0.370 4.329 3.960 -0.003 0.000 0.231 215 G HA3 0.370 4.329 3.960 -0.003 0.000 0.231 215 G C 0.168 175.055 174.900 -0.022 0.000 1.246 215 G CA 0.891 45.986 45.100 -0.009 0.000 0.852 215 G HN 0.751 nan 8.290 nan 0.000 0.584 216 R N -0.172 120.321 120.500 -0.012 0.000 2.604 216 R HA 0.618 4.957 4.340 -0.003 0.000 0.287 216 R C -0.279 175.996 176.300 -0.041 0.000 0.970 216 R CA -0.619 55.446 56.100 -0.059 0.000 0.946 216 R CB 1.064 31.338 30.300 -0.044 0.000 1.127 216 R HN 0.371 nan 8.270 nan 0.000 0.473 217 I N 4.682 125.179 120.570 -0.121 0.000 2.476 217 I HA 0.215 4.383 4.170 -0.003 0.000 0.281 217 I C -1.067 174.984 176.117 -0.110 0.000 1.040 217 I CA -0.695 60.575 61.300 -0.049 0.000 1.094 217 I CB 1.201 39.181 38.000 -0.034 0.000 1.219 217 I HN 0.606 nan 8.210 nan 0.000 0.450 218 Y N 6.297 126.600 120.300 0.005 0.000 2.299 218 Y HA 0.510 5.058 4.550 -0.003 0.000 0.326 218 Y C 0.443 176.352 175.900 0.015 0.000 1.164 218 Y CA -0.094 58.013 58.100 0.011 0.000 1.234 218 Y CB 1.185 39.655 38.460 0.016 0.000 1.219 218 Y HN 0.314 nan 8.280 nan 0.000 0.497 219 I N 2.014 122.677 120.570 0.155 0.000 2.647 219 I HA 0.184 4.352 4.170 -0.003 0.000 0.295 219 I C -1.031 175.150 176.117 0.107 0.000 1.078 219 I CA -1.137 60.225 61.300 0.103 0.000 1.048 219 I CB 2.002 40.037 38.000 0.058 0.000 1.239 219 I HN 0.623 nan 8.210 nan 0.000 0.421 220 D N 4.981 125.437 120.400 0.094 0.000 3.617 220 D HA -0.254 4.384 4.640 -0.003 0.000 0.226 220 D C 0.258 176.611 176.300 0.088 0.000 1.125 220 D CA 1.294 55.345 54.000 0.085 0.000 1.083 220 D CB -0.518 40.325 40.800 0.071 0.000 0.833 220 D HN 0.796 nan 8.370 nan 0.000 0.399 221 D N 1.859 122.309 120.400 0.084 0.000 2.945 221 D HA -0.164 4.474 4.640 -0.003 0.000 0.225 221 D C 1.092 177.432 176.300 0.068 0.000 1.158 221 D CA 2.951 56.990 54.000 0.066 0.000 0.805 221 D CB -1.285 39.548 40.800 0.056 0.000 1.098 221 D HN 1.592 nan 8.370 nan 0.000 0.426 222 G N -1.439 107.429 108.800 0.113 0.000 2.153 222 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.252 222 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.252 222 G C 1.030 176.085 174.900 0.258 0.000 0.994 222 G CA 0.660 45.864 45.100 0.173 0.000 0.698 222 G HN 0.554 nan 8.290 nan 0.000 0.521 223 L N -0.726 120.599 121.223 0.171 0.000 2.286 223 L HA 0.338 4.677 4.340 -0.003 0.000 0.203 223 L C 1.508 178.443 176.870 0.108 0.000 1.068 223 L CA 0.027 54.943 54.840 0.127 0.000 0.811 223 L CB -0.187 41.920 42.059 0.080 0.000 0.989 223 L HN 0.131 nan 8.230 nan 0.000 0.467 224 I N 0.334 120.960 120.570 0.092 0.000 2.720 224 I HA 0.141 4.309 4.170 -0.003 0.000 0.287 224 I C 0.467 176.583 176.117 -0.002 0.000 1.090 224 I CA 0.333 61.657 61.300 0.042 0.000 1.384 224 I CB 1.242 39.264 38.000 0.037 0.000 1.420 224 I HN 0.043 nan 8.210 nan 0.000 0.575 225 S N 6.958 122.604 115.700 -0.090 0.000 2.566 225 S HA 0.744 5.212 4.470 -0.003 0.000 0.273 225 S C -1.428 173.048 174.600 -0.208 0.000 1.157 225 S CA -0.804 57.237 58.200 -0.265 0.000 0.938 225 S CB 1.058 64.070 63.200 -0.312 0.000 1.087 225 S HN 0.422 nan 8.310 nan 0.000 0.474 226 L N 3.593 124.671 121.223 -0.242 0.000 2.476 226 L HA 0.596 4.934 4.340 -0.003 0.000 0.269 226 L C -1.083 175.702 176.870 -0.142 0.000 0.965 226 L CA -1.071 53.681 54.840 -0.147 0.000 0.845 226 L CB 2.214 44.214 42.059 -0.099 0.000 1.259 226 L HN 0.509 nan 8.230 nan 0.000 0.403 227 V N 3.577 123.428 119.914 -0.106 0.000 2.370 227 V HA 0.243 4.361 4.120 -0.003 0.000 0.279 227 V C 0.370 176.430 176.094 -0.058 0.000 1.029 227 V CA -0.660 61.591 62.300 -0.081 0.000 0.870 227 V CB 1.980 33.761 31.823 -0.069 0.000 0.984 227 V HN 0.445 nan 8.190 nan 0.000 0.451 228 V N 6.839 126.723 119.914 -0.049 0.000 2.421 228 V HA 0.062 4.180 4.120 -0.003 0.000 0.271 228 V C 1.115 177.189 176.094 -0.033 0.000 1.031 228 V CA 0.271 62.547 62.300 -0.040 0.000 1.032 228 V CB 0.590 32.392 31.823 -0.034 0.000 1.009 228 V HN 1.092 nan 8.190 nan 0.000 0.477 229 Q N 3.464 123.244 119.800 -0.033 0.000 2.350 229 Q HA 0.349 4.687 4.340 -0.003 0.000 0.225 229 Q C 0.007 175.992 176.000 -0.025 0.000 0.878 229 Q CA -0.051 55.735 55.803 -0.027 0.000 0.935 229 Q CB 0.952 29.674 28.738 -0.027 0.000 1.099 229 Q HN 0.447 nan 8.270 nan 0.000 0.527 230 K N 1.489 121.872 120.400 -0.029 0.000 2.651 230 K HA 0.261 4.579 4.320 -0.003 0.000 0.259 230 K C -1.499 175.082 176.600 -0.032 0.000 1.017 230 K CA -0.460 55.810 56.287 -0.027 0.000 0.897 230 K CB 2.418 34.903 32.500 -0.026 0.000 1.262 230 K HN 0.148 nan 8.250 nan 0.000 0.460 231 I N 2.382 122.934 120.570 -0.030 0.000 2.598 231 I HA 0.212 4.381 4.170 -0.003 0.000 0.284 231 I C 0.072 176.169 176.117 -0.032 0.000 1.140 231 I CA 0.796 62.075 61.300 -0.034 0.000 1.420 231 I CB 0.369 38.350 38.000 -0.032 0.000 1.387 231 I HN 0.635 nan 8.210 nan 0.000 0.553 232 G N 7.421 116.199 108.800 -0.037 0.000 2.454 232 G HA2 0.562 4.521 3.960 -0.003 0.000 0.329 232 G HA3 0.562 4.521 3.960 -0.003 0.000 0.329 232 G C -2.310 172.572 174.900 -0.030 0.000 1.177 232 G CA -1.057 44.023 45.100 -0.032 0.000 0.951 232 G HN 0.508 nan 8.290 nan 0.000 0.485 233 P HA 0.063 nan 4.420 nan 0.000 0.244 233 P C 0.358 177.652 177.300 -0.010 0.000 1.211 233 P CA 0.792 63.883 63.100 -0.015 0.000 0.760 233 P CB 0.465 32.161 31.700 -0.007 0.000 0.961 234 E N -2.958 117.232 120.200 -0.017 0.000 2.703 234 E HA 0.410 4.758 4.350 -0.003 0.000 0.214 234 E C 0.682 177.261 176.600 -0.035 0.000 0.944 234 E CA -0.098 56.298 56.400 -0.007 0.000 1.299 234 E CB -0.068 29.642 29.700 0.016 0.000 1.189 234 E HN 0.073 nan 8.360 nan 0.000 0.597 235 G N -0.037 108.731 108.800 -0.053 0.000 2.333 235 G HA2 0.400 4.358 3.960 -0.003 0.000 0.288 235 G HA3 0.400 4.358 3.960 -0.003 0.000 0.288 235 G C -1.917 172.941 174.900 -0.070 0.000 1.286 235 G CA -0.865 44.190 45.100 -0.075 0.000 0.865 235 G HN 0.069 nan 8.290 nan 0.000 0.506 236 L N 0.016 121.193 121.223 -0.076 0.000 2.325 236 L HA 0.681 5.019 4.340 -0.003 0.000 0.278 236 L C -0.199 176.634 176.870 -0.062 0.000 1.023 236 L CA -1.201 53.600 54.840 -0.064 0.000 0.811 236 L CB 2.123 44.144 42.059 -0.063 0.000 1.249 236 L HN 0.334 nan 8.230 nan 0.000 0.431 237 V N 0.504 120.387 119.914 -0.051 0.000 2.284 237 V HA 0.365 4.484 4.120 -0.003 0.000 0.274 237 V C 0.208 176.276 176.094 -0.043 0.000 1.023 237 V CA -0.524 61.748 62.300 -0.047 0.000 0.808 237 V CB 0.694 32.493 31.823 -0.040 0.000 1.035 237 V HN 0.876 nan 8.190 nan 0.000 0.445 238 T N 1.257 115.784 114.554 -0.045 0.000 2.918 238 T HA 0.624 4.972 4.350 -0.003 0.000 0.286 238 T C -0.589 174.086 174.700 -0.042 0.000 1.026 238 T CA -0.675 61.398 62.100 -0.045 0.000 1.031 238 T CB 2.208 71.044 68.868 -0.052 0.000 1.046 238 T HN 0.600 nan 8.240 nan 0.000 0.479 239 Q N 2.063 121.838 119.800 -0.042 0.000 2.278 239 Q HA 0.497 4.835 4.340 -0.003 0.000 0.257 239 Q C -0.936 175.036 176.000 -0.047 0.000 0.928 239 Q CA -0.858 54.922 55.803 -0.039 0.000 0.932 239 Q CB 1.332 30.049 28.738 -0.034 0.000 1.221 239 Q HN 0.670 nan 8.270 nan 0.000 0.434 240 V N 5.011 124.900 119.914 -0.041 0.000 2.485 240 V HA -0.078 4.040 4.120 -0.003 0.000 0.287 240 V C 1.147 177.213 176.094 -0.047 0.000 1.022 240 V CA 0.840 63.112 62.300 -0.046 0.000 1.067 240 V CB 0.847 32.650 31.823 -0.033 0.000 0.967 240 V HN 0.984 nan 8.190 nan 0.000 0.479 241 E N 4.903 125.063 120.200 -0.066 0.000 2.079 241 E HA 0.015 4.363 4.350 -0.003 0.000 0.191 241 E C 0.468 177.038 176.600 -0.050 0.000 0.961 241 E CA 0.222 56.584 56.400 -0.063 0.000 0.823 241 E CB 0.352 29.998 29.700 -0.090 0.000 0.789 241 E HN 0.669 nan 8.360 nan 0.000 0.459 242 N N 0.233 118.895 118.700 -0.062 0.000 2.372 242 N HA 0.371 5.109 4.740 -0.003 0.000 0.291 242 N C -0.821 174.675 175.510 -0.023 0.000 1.024 242 N CA -0.155 52.877 53.050 -0.031 0.000 0.873 242 N CB 1.839 40.317 38.487 -0.014 0.000 1.206 242 N HN 0.219 nan 8.380 nan 0.000 0.486 243 G N -0.676 108.120 108.800 -0.008 0.000 2.441 243 G HA2 0.779 4.737 3.960 -0.003 0.000 0.334 243 G HA3 0.779 4.737 3.960 -0.003 0.000 0.334 243 G C -0.298 174.608 174.900 0.009 0.000 1.161 243 G CA -0.558 44.541 45.100 -0.002 0.000 0.935 243 G HN 0.616 nan 8.290 nan 0.000 0.488 244 G N -1.764 107.044 108.800 0.013 0.000 2.488 244 G HA2 0.444 4.402 3.960 -0.003 0.000 0.301 244 G HA3 0.444 4.402 3.960 -0.003 0.000 0.301 244 G C -1.503 173.408 174.900 0.019 0.000 1.339 244 G CA -0.485 44.626 45.100 0.018 0.000 0.803 244 G HN 0.910 nan 8.290 nan 0.000 0.482 245 V N 1.155 121.081 119.914 0.021 0.000 2.381 245 V HA 0.326 4.444 4.120 -0.003 0.000 0.257 245 V C 0.281 176.390 176.094 0.026 0.000 1.057 245 V CA -0.094 62.219 62.300 0.021 0.000 1.013 245 V CB 0.349 32.184 31.823 0.020 0.000 1.069 245 V HN 0.659 nan 8.190 nan 0.000 0.484 246 L N 6.368 127.607 121.223 0.027 0.000 2.276 246 L HA 0.793 5.131 4.340 -0.003 0.000 0.286 246 L C 0.686 177.578 176.870 0.036 0.000 1.061 246 L CA 0.646 55.507 54.840 0.034 0.000 0.807 246 L CB 0.961 43.042 42.059 0.036 0.000 1.177 246 L HN 0.514 nan 8.230 nan 0.000 0.429 247 G N 3.038 111.861 108.800 0.039 0.000 2.630 247 G HA2 0.504 4.462 3.960 -0.003 0.000 0.223 247 G HA3 0.504 4.462 3.960 -0.003 0.000 0.223 247 G C -0.757 174.173 174.900 0.050 0.000 1.434 247 G CA -0.592 44.531 45.100 0.037 0.000 1.057 247 G HN 0.672 nan 8.290 nan 0.000 0.570 248 S N -0.822 114.905 115.700 0.046 0.000 2.690 248 S HA 0.487 4.955 4.470 -0.003 0.000 0.291 248 S C 0.193 174.843 174.600 0.082 0.000 1.138 248 S CA -0.607 57.631 58.200 0.063 0.000 1.013 248 S CB 1.314 64.541 63.200 0.044 0.000 1.053 248 S HN 0.557 nan 8.310 nan 0.000 0.539 249 R N 0.009 120.579 120.500 0.116 0.000 3.405 249 R HA -0.172 4.166 4.340 -0.003 0.000 0.258 249 R C -0.770 175.619 176.300 0.148 0.000 1.030 249 R CA 0.668 56.854 56.100 0.144 0.000 0.691 249 R CB -1.625 28.754 30.300 0.132 0.000 1.093 249 R HN 0.483 nan 8.270 nan 0.000 0.448 250 K N 0.083 120.559 120.400 0.127 0.000 2.123 250 K HA 0.367 4.685 4.320 -0.003 0.000 0.259 250 K C 0.742 177.405 176.600 0.105 0.000 0.960 250 K CA 0.026 56.381 56.287 0.113 0.000 0.872 250 K CB 1.343 33.897 32.500 0.090 0.000 1.079 250 K HN 0.229 nan 8.250 nan 0.000 0.440 251 G N 0.994 109.857 108.800 0.105 0.000 2.365 251 G HA2 0.287 4.245 3.960 -0.003 0.000 0.249 251 G HA3 0.287 4.245 3.960 -0.003 0.000 0.249 251 G C -0.522 174.425 174.900 0.078 0.000 1.288 251 G CA -0.362 44.794 45.100 0.093 0.000 0.887 251 G HN 0.295 nan 8.290 nan 0.000 0.524 252 V N 3.300 123.246 119.914 0.053 0.000 2.555 252 V HA 0.435 4.553 4.120 -0.003 0.000 0.302 252 V C -0.398 175.714 176.094 0.030 0.000 1.038 252 V CA -1.302 61.027 62.300 0.048 0.000 0.887 252 V CB 1.871 33.711 31.823 0.030 0.000 0.991 252 V HN 0.705 nan 8.190 nan 0.000 0.434 253 N N 4.085 122.826 118.700 0.068 0.000 2.354 253 N HA 0.572 5.310 4.740 -0.003 0.000 0.287 253 N C -1.115 174.448 175.510 0.088 0.000 1.016 253 N CA -0.389 52.695 53.050 0.056 0.000 0.871 253 N CB 2.648 41.173 38.487 0.064 0.000 1.299 253 N HN 0.574 nan 8.380 nan 0.000 0.482 254 L N 3.015 124.261 121.223 0.039 0.000 2.581 254 L HA 0.402 4.740 4.340 -0.003 0.000 0.241 254 L C -2.347 174.549 176.870 0.045 0.000 1.265 254 L CA -1.560 53.314 54.840 0.057 0.000 0.954 254 L CB 0.723 42.807 42.059 0.042 0.000 1.269 254 L HN 0.147 nan 8.230 nan 0.000 0.475 255 P HA 0.194 nan 4.420 nan 0.000 0.274 255 P C 1.100 178.420 177.300 0.034 0.000 1.237 255 P CA 0.140 63.263 63.100 0.038 0.000 0.793 255 P CB 0.979 32.700 31.700 0.034 0.000 0.977 256 G N -0.278 108.530 108.800 0.013 0.000 2.200 256 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.268 256 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.268 256 G C 0.365 175.275 174.900 0.016 0.000 0.986 256 G CA 0.585 45.689 45.100 0.008 0.000 0.677 256 G HN 0.902 nan 8.290 nan 0.000 0.532 261 L N 3.864 125.052 121.223 -0.058 0.000 2.780 261 L HA 0.182 4.520 4.340 -0.003 0.000 0.275 261 L C -1.617 175.202 176.870 -0.085 0.000 1.153 261 L CA -0.483 54.284 54.840 -0.123 0.000 0.993 261 L CB -0.691 41.161 42.059 -0.346 0.000 1.319 261 L HN 0.048 nan 8.230 nan 0.000 0.479 262 P HA 0.024 nan 4.420 nan 0.000 0.265 262 P C 0.911 178.202 177.300 -0.014 0.000 1.193 262 P CA 0.103 63.196 63.100 -0.013 0.000 0.765 262 P CB 0.684 32.386 31.700 0.003 0.000 0.823 263 G N 2.358 111.160 108.800 0.004 0.000 2.418 263 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.217 263 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.217 263 G C 0.265 175.185 174.900 0.034 0.000 1.158 263 G CA 0.419 45.538 45.100 0.031 0.000 0.771 263 G HN 0.434 nan 8.290 nan 0.000 0.545 264 L N 1.992 123.228 121.223 0.021 0.000 2.301 264 L HA 0.437 4.775 4.340 -0.003 0.000 0.278 264 L C 0.622 177.503 176.870 0.019 0.000 1.022 264 L CA -0.498 54.354 54.840 0.020 0.000 0.854 264 L CB 1.487 43.554 42.059 0.013 0.000 1.226 264 L HN 0.197 nan 8.230 nan 0.000 0.429 265 S N 1.393 117.107 115.700 0.024 0.000 2.655 265 S HA 0.286 4.755 4.470 -0.003 0.000 0.265 265 S C 1.062 175.682 174.600 0.033 0.000 1.240 265 S CA -0.361 57.855 58.200 0.027 0.000 0.986 265 S CB 0.931 64.150 63.200 0.031 0.000 0.985 265 S HN 0.671 nan 8.310 nan 0.000 0.562 266 E N 0.033 120.255 120.200 0.036 0.000 2.049 266 E HA -0.264 4.084 4.350 -0.003 0.000 0.198 266 E C 2.088 178.720 176.600 0.053 0.000 1.007 266 E CA 1.721 58.145 56.400 0.041 0.000 0.809 266 E CB -0.253 29.471 29.700 0.041 0.000 0.749 266 E HN 0.710 nan 8.360 nan 0.000 0.450 267 Q N 1.154 120.990 119.800 0.059 0.000 1.998 267 Q HA -0.239 4.099 4.340 -0.003 0.000 0.209 267 Q C 1.640 177.688 176.000 0.081 0.000 1.002 267 Q CA 2.361 58.212 55.803 0.080 0.000 0.858 267 Q CB -0.461 28.323 28.738 0.076 0.000 0.932 267 Q HN 0.291 nan 8.270 nan 0.000 0.416 268 D N -0.853 119.581 120.400 0.057 0.000 2.154 268 D HA -0.194 4.444 4.640 -0.003 0.000 0.190 268 D C 1.969 178.280 176.300 0.018 0.000 1.003 268 D CA 1.778 55.797 54.000 0.033 0.000 0.849 268 D CB -0.598 40.220 40.800 0.029 0.000 0.942 268 D HN 0.188 nan 8.370 nan 0.000 0.446 269 V N 0.997 120.927 119.914 0.026 0.000 2.278 269 V HA -0.298 3.820 4.120 -0.003 0.000 0.251 269 V C 2.618 178.737 176.094 0.041 0.000 1.062 269 V CA 1.873 64.186 62.300 0.022 0.000 1.038 269 V CB -0.397 31.442 31.823 0.027 0.000 0.646 269 V HN 0.175 nan 8.190 nan 0.000 0.447 270 R N -0.436 120.114 120.500 0.083 0.000 2.105 270 R HA -0.181 4.157 4.340 -0.003 0.000 0.239 270 R C 2.026 178.414 176.300 0.146 0.000 1.135 270 R CA 1.866 58.056 56.100 0.150 0.000 0.967 270 R CB -0.384 30.044 30.300 0.214 0.000 0.861 270 R HN 0.568 nan 8.270 nan 0.000 0.442 271 D N 0.296 120.740 120.400 0.073 0.000 2.178 271 D HA -0.103 4.536 4.640 -0.003 0.000 0.202 271 D C 1.849 178.027 176.300 -0.203 0.000 0.974 271 D CA 0.911 54.835 54.000 -0.126 0.000 0.841 271 D CB -0.048 40.627 40.800 -0.209 0.000 0.953 271 D HN 0.198 nan 8.370 nan 0.000 0.478 272 L N 0.245 121.403 121.223 -0.108 0.000 2.156 272 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 272 L C 2.386 179.232 176.870 -0.041 0.000 1.095 272 L CA 0.579 55.361 54.840 -0.096 0.000 0.770 272 L CB -0.105 41.910 42.059 -0.074 0.000 0.914 272 L HN -0.098 nan 8.230 nan 0.000 0.439 273 R N -0.133 120.368 120.500 0.002 0.000 2.066 273 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 273 R C 2.139 178.463 176.300 0.041 0.000 1.131 273 R CA 1.385 57.495 56.100 0.018 0.000 0.955 273 R CB -1.160 29.166 30.300 0.044 0.000 0.851 273 R HN 0.261 nan 8.270 nan 0.000 0.432 274 F N 1.189 121.073 119.950 -0.110 0.000 2.043 274 F HA -0.204 4.321 4.527 -0.003 0.000 0.297 274 F C 2.287 178.090 175.800 0.006 0.000 1.121 274 F CA 2.057 60.010 58.000 -0.078 0.000 1.199 274 F CB -0.876 37.913 39.000 -0.352 0.000 0.968 274 F HN 0.144 nan 8.300 nan 0.000 0.478 275 G N 0.464 109.377 108.800 0.188 0.000 2.649 275 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.220 275 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.220 275 G C 1.676 176.539 174.900 -0.062 0.000 1.189 275 G CA 2.079 47.197 45.100 0.030 0.000 0.777 275 G HN 0.407 nan 8.290 nan 0.000 0.602 276 V N 0.732 120.603 119.914 -0.071 0.000 2.295 276 V HA -0.198 3.921 4.120 -0.003 0.000 0.246 276 V C 2.641 178.658 176.094 -0.127 0.000 1.049 276 V CA 2.353 64.603 62.300 -0.085 0.000 1.024 276 V CB -0.711 31.068 31.823 -0.074 0.000 0.648 276 V HN 0.495 nan 8.190 nan 0.000 0.447 277 E N -0.708 119.383 120.200 -0.180 0.000 2.187 277 E HA -0.246 4.102 4.350 -0.003 0.000 0.199 277 E C 1.934 178.265 176.600 -0.449 0.000 1.004 277 E CA 1.529 57.743 56.400 -0.311 0.000 0.813 277 E CB -0.173 29.303 29.700 -0.372 0.000 0.736 277 E HN 0.730 nan 8.360 nan 0.000 0.468 278 H N -1.609 117.251 119.070 -0.351 0.000 2.586 278 H HA 0.162 4.716 4.556 -0.003 0.000 0.273 278 H C 1.090 176.321 175.328 -0.162 0.000 0.997 278 H CA 0.705 56.572 56.048 -0.302 0.000 1.177 278 H CB 1.343 30.821 29.762 -0.473 0.000 1.471 278 H HN 0.301 nan 8.280 nan 0.000 0.538 279 G N 1.962 110.739 108.800 -0.039 0.000 2.149 279 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.235 279 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.235 279 G C 0.585 175.481 174.900 -0.007 0.000 1.018 279 G CA 0.348 45.434 45.100 -0.024 0.000 0.728 279 G HN 0.390 nan 8.290 nan 0.000 0.508 280 V N -2.563 117.346 119.914 -0.009 0.000 3.178 280 V HA 0.482 4.600 4.120 -0.003 0.000 0.306 280 V C 1.087 177.156 176.094 -0.042 0.000 1.107 280 V CA 1.336 63.626 62.300 -0.017 0.000 1.195 280 V CB 0.914 32.722 31.823 -0.024 0.000 0.993 280 V HN 0.160 nan 8.190 nan 0.000 0.493 281 D N 1.900 122.266 120.400 -0.057 0.000 2.380 281 D HA 0.376 5.014 4.640 -0.003 0.000 0.212 281 D C 0.080 176.317 176.300 -0.104 0.000 1.021 281 D CA 0.719 54.683 54.000 -0.059 0.000 0.884 281 D CB 0.256 41.036 40.800 -0.034 0.000 1.001 281 D HN 0.639 nan 8.370 nan 0.000 0.506 282 I N 0.087 120.549 120.570 -0.181 0.000 2.802 282 I HA 0.296 4.464 4.170 -0.003 0.000 0.298 282 I C -1.245 174.661 176.117 -0.351 0.000 1.176 282 I CA -1.038 60.095 61.300 -0.278 0.000 1.025 282 I CB 3.166 40.908 38.000 -0.430 0.000 1.243 282 I HN -0.395 nan 8.210 nan 0.000 0.424 283 V N 4.988 124.733 119.914 -0.281 0.000 2.409 283 V HA 0.412 4.530 4.120 -0.003 0.000 0.291 283 V C -0.913 175.101 176.094 -0.134 0.000 1.020 283 V CA -0.498 61.675 62.300 -0.210 0.000 0.848 283 V CB 1.286 33.041 31.823 -0.113 0.000 0.990 283 V HN 0.335 nan 8.190 nan 0.000 0.430 284 F N 3.532 123.467 119.950 -0.024 0.000 2.371 284 F HA 0.646 5.171 4.527 -0.003 0.000 0.363 284 F C 0.727 176.506 175.800 -0.035 0.000 1.122 284 F CA -1.086 56.898 58.000 -0.026 0.000 1.129 284 F CB 1.279 40.269 39.000 -0.017 0.000 1.173 284 F HN 0.521 nan 8.300 nan 0.000 0.489 285 A N 3.062 125.968 122.820 0.143 0.000 2.294 285 A HA 0.521 4.839 4.320 -0.003 0.000 0.316 285 A C 0.271 177.867 177.584 0.020 0.000 1.359 285 A CA -0.470 51.603 52.037 0.060 0.000 0.956 285 A CB -0.086 18.934 19.000 0.032 0.000 1.155 285 A HN 0.604 nan 8.150 nan 0.000 0.544 286 S N 1.383 117.089 115.700 0.011 0.000 2.549 286 S HA 0.348 4.816 4.470 -0.003 0.000 0.283 286 S C 0.144 174.755 174.600 0.017 0.000 1.320 286 S CA 0.207 58.355 58.200 -0.086 0.000 1.058 286 S CB -0.514 62.688 63.200 0.003 0.000 0.882 286 S HN 0.799 nan 8.310 nan 0.000 0.498 287 F N -0.127 119.825 119.950 0.004 0.000 3.034 287 F HA -0.192 4.333 4.527 -0.003 0.000 0.286 287 F C 0.529 176.326 175.800 -0.004 0.000 0.804 287 F CA -0.252 57.746 58.000 -0.005 0.000 1.161 287 F CB -2.148 36.842 39.000 -0.018 0.000 1.317 287 F HN 0.303 nan 8.300 nan 0.000 0.453 288 V N 1.784 121.745 119.914 0.078 0.000 2.506 288 V HA -0.118 4.000 4.120 -0.003 0.000 0.296 288 V C 1.438 177.570 176.094 0.063 0.000 1.004 288 V CA 1.555 63.887 62.300 0.053 0.000 1.150 288 V CB 0.561 32.391 31.823 0.012 0.000 0.911 288 V HN 0.446 nan 8.190 nan 0.000 0.476 289 R N 3.689 124.226 120.500 0.062 0.000 2.476 289 R HA 0.363 4.701 4.340 -0.003 0.000 0.276 289 R C 0.044 176.358 176.300 0.023 0.000 0.941 289 R CA -0.410 55.722 56.100 0.054 0.000 1.088 289 R CB 0.342 30.683 30.300 0.068 0.000 1.216 289 R HN 0.720 nan 8.270 nan 0.000 0.533 290 K N -1.575 118.829 120.400 0.008 0.000 2.636 290 K HA 0.460 4.778 4.320 -0.003 0.000 0.268 290 K C -0.264 176.324 176.600 -0.020 0.000 0.958 290 K CA -0.280 56.002 56.287 -0.009 0.000 0.875 290 K CB 0.960 33.459 32.500 -0.001 0.000 1.382 290 K HN -0.137 nan 8.250 nan 0.000 0.405 291 A N 1.388 124.188 122.820 -0.033 0.000 2.024 291 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 291 A C 2.088 179.655 177.584 -0.028 0.000 1.164 291 A CA 2.309 54.321 52.037 -0.041 0.000 0.643 291 A CB -1.039 17.930 19.000 -0.052 0.000 0.806 291 A HN 0.961 nan 8.150 nan 0.000 0.451 292 S N -0.033 115.656 115.700 -0.019 0.000 2.440 292 S HA -0.194 4.274 4.470 -0.003 0.000 0.238 292 S C 1.282 175.876 174.600 -0.010 0.000 1.010 292 S CA 1.507 59.699 58.200 -0.013 0.000 0.972 292 S CB -0.466 62.730 63.200 -0.008 0.000 0.774 292 S HN 0.517 nan 8.310 nan 0.000 0.501 293 D N 1.084 121.479 120.400 -0.007 0.000 2.178 293 D HA -0.030 4.609 4.640 -0.003 0.000 0.202 293 D C 2.100 178.395 176.300 -0.007 0.000 0.974 293 D CA 1.164 55.164 54.000 -0.000 0.000 0.841 293 D CB -0.406 40.401 40.800 0.012 0.000 0.953 293 D HN 0.420 nan 8.370 nan 0.000 0.478 294 V N 0.411 120.314 119.914 -0.017 0.000 2.535 294 V HA 0.000 4.118 4.120 -0.003 0.000 0.246 294 V C 2.108 178.185 176.094 -0.029 0.000 1.045 294 V CA 1.726 64.011 62.300 -0.024 0.000 1.058 294 V CB -0.274 31.529 31.823 -0.033 0.000 0.689 294 V HN 0.118 nan 8.190 nan 0.000 0.461 295 A N 0.603 123.407 122.820 -0.027 0.000 1.917 295 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 295 A C 2.509 180.077 177.584 -0.027 0.000 1.182 295 A CA 2.704 54.725 52.037 -0.026 0.000 0.633 295 A CB -1.247 17.742 19.000 -0.020 0.000 0.819 295 A HN 1.018 nan 8.150 nan 0.000 0.448 296 A N -0.622 122.186 122.820 -0.020 0.000 1.851 296 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 296 A C 2.261 179.830 177.584 -0.026 0.000 1.195 296 A CA 2.063 54.090 52.037 -0.018 0.000 0.622 296 A CB -1.236 17.759 19.000 -0.008 0.000 0.831 296 A HN 0.483 nan 8.150 nan 0.000 0.444 297 V N -0.115 119.783 119.914 -0.027 0.000 2.252 297 V HA -0.310 3.808 4.120 -0.003 0.000 0.249 297 V C 2.693 178.753 176.094 -0.058 0.000 1.056 297 V CA 2.532 64.810 62.300 -0.036 0.000 1.022 297 V CB -0.805 30.999 31.823 -0.032 0.000 0.641 297 V HN 0.623 nan 8.190 nan 0.000 0.445 298 R N -0.421 120.040 120.500 -0.065 0.000 2.105 298 R HA -0.195 4.144 4.340 -0.003 0.000 0.239 298 R C 2.340 178.571 176.300 -0.115 0.000 1.135 298 R CA 1.589 57.629 56.100 -0.099 0.000 0.967 298 R CB -0.513 29.732 30.300 -0.092 0.000 0.861 298 R HN 0.549 nan 8.270 nan 0.000 0.442 299 A N 0.689 123.464 122.820 -0.076 0.000 1.859 299 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 299 A C 2.356 179.903 177.584 -0.062 0.000 1.198 299 A CA 2.056 54.055 52.037 -0.063 0.000 0.629 299 A CB -1.079 17.900 19.000 -0.036 0.000 0.830 299 A HN 0.515 nan 8.150 nan 0.000 0.446 300 A N -1.178 121.612 122.820 -0.050 0.000 1.940 300 A HA -0.042 4.276 4.320 -0.003 0.000 0.219 300 A C 2.036 179.585 177.584 -0.058 0.000 1.176 300 A CA 1.761 53.773 52.037 -0.042 0.000 0.631 300 A CB -0.536 18.446 19.000 -0.030 0.000 0.814 300 A HN 0.431 nan 8.150 nan 0.000 0.446 301 L N -1.239 119.934 121.223 -0.083 0.000 2.079 301 L HA 0.087 4.425 4.340 -0.003 0.000 0.210 301 L C 1.572 178.377 176.870 -0.108 0.000 1.081 301 L CA 1.591 56.372 54.840 -0.099 0.000 0.752 301 L CB -1.690 40.294 42.059 -0.126 0.000 0.896 301 L HN 0.798 nan 8.230 nan 0.000 0.433 302 G N -2.143 106.579 108.800 -0.130 0.000 2.828 302 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.463 302 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.463 302 G C -1.769 173.049 174.900 -0.137 0.000 1.394 302 G CA -0.240 44.794 45.100 -0.109 0.000 0.862 302 G HN 0.133 nan 8.290 nan 0.000 0.540 303 P HA 0.020 nan 4.420 nan 0.000 0.217 303 P C 1.461 178.812 177.300 0.086 0.000 1.150 303 P CA 1.775 64.916 63.100 0.069 0.000 0.832 303 P CB -0.047 31.696 31.700 0.071 0.000 0.787 304 E N -0.620 119.590 120.200 0.018 0.000 2.510 304 E HA 0.005 4.353 4.350 -0.003 0.000 0.202 304 E C 1.094 177.694 176.600 -0.001 0.000 1.072 304 E CA 0.974 57.379 56.400 0.008 0.000 0.883 304 E CB -0.546 29.143 29.700 -0.019 0.000 0.818 304 E HN 0.283 nan 8.360 nan 0.000 0.548 305 G N 0.283 109.068 108.800 -0.024 0.000 4.917 305 G HA2 0.138 4.096 3.960 -0.003 0.000 0.244 305 G HA3 0.138 4.096 3.960 -0.003 0.000 0.244 305 G C -0.112 174.748 174.900 -0.066 0.000 1.072 305 G CA -0.492 44.583 45.100 -0.042 0.000 0.850 305 G HN 0.094 nan 8.290 nan 0.000 0.559 306 H N -0.009 119.041 119.070 -0.032 0.000 2.521 306 H HA 0.011 4.565 4.556 -0.003 0.000 0.286 306 H C 2.606 177.914 175.328 -0.034 0.000 1.034 306 H CA 1.552 57.581 56.048 -0.032 0.000 1.278 306 H CB 0.551 30.296 29.762 -0.029 0.000 1.386 306 H HN 0.441 nan 8.280 nan 0.000 0.567 307 G N 0.650 109.500 108.800 0.085 0.000 2.450 307 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.220 307 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.220 307 G C 0.683 175.584 174.900 0.002 0.000 1.130 307 G CA 0.194 45.314 45.100 0.033 0.000 0.760 307 G HN 0.271 nan 8.290 nan 0.000 0.557 308 I N 1.456 122.014 120.570 -0.020 0.000 2.533 308 I HA 0.113 4.281 4.170 -0.003 0.000 0.284 308 I C 0.014 176.102 176.117 -0.048 0.000 1.109 308 I CA -0.722 60.550 61.300 -0.046 0.000 1.412 308 I CB 1.011 38.971 38.000 -0.068 0.000 1.396 308 I HN -0.118 nan 8.210 nan 0.000 0.543 309 K N 6.917 127.285 120.400 -0.054 0.000 2.382 309 K HA 0.372 4.690 4.320 -0.003 0.000 0.275 309 K C -0.323 176.241 176.600 -0.060 0.000 1.009 309 K CA -0.007 56.251 56.287 -0.048 0.000 0.970 309 K CB 0.569 33.044 32.500 -0.042 0.000 0.934 309 K HN 0.452 nan 8.250 nan 0.000 0.479 310 I N 4.253 124.800 120.570 -0.037 0.000 2.362 310 I HA 0.230 4.398 4.170 -0.003 0.000 0.289 310 I C -0.302 175.825 176.117 0.017 0.000 0.994 310 I CA -0.803 60.483 61.300 -0.024 0.000 1.158 310 I CB 1.280 39.261 38.000 -0.031 0.000 1.315 310 I HN 0.195 nan 8.210 nan 0.000 0.451 311 I N 5.032 125.649 120.570 0.077 0.000 2.428 311 I HA 0.177 4.345 4.170 -0.003 0.000 0.279 311 I C 0.462 176.650 176.117 0.119 0.000 1.040 311 I CA -0.236 61.156 61.300 0.153 0.000 1.171 311 I CB 1.098 39.344 38.000 0.408 0.000 1.312 311 I HN 0.442 nan 8.210 nan 0.000 0.470 312 S N 6.266 121.992 115.700 0.042 0.000 2.516 312 S HA 0.172 4.640 4.470 -0.003 0.000 0.282 312 S C 0.448 175.051 174.600 0.005 0.000 1.286 312 S CA -0.254 57.954 58.200 0.014 0.000 1.066 312 S CB 0.374 63.559 63.200 -0.023 0.000 0.884 312 S HN 0.308 nan 8.310 nan 0.000 0.491 313 K N 3.222 123.610 120.400 -0.020 0.000 2.234 313 K HA 0.303 4.621 4.320 -0.003 0.000 0.282 313 K C -0.463 176.089 176.600 -0.081 0.000 1.039 313 K CA -0.407 55.831 56.287 -0.082 0.000 0.928 313 K CB 0.690 33.097 32.500 -0.156 0.000 1.039 313 K HN 0.428 nan 8.250 nan 0.000 0.470 314 I N 3.136 123.669 120.570 -0.060 0.000 2.312 314 I HA 0.152 4.320 4.170 -0.003 0.000 0.290 314 I C 0.758 176.825 176.117 -0.083 0.000 1.008 314 I CA 0.174 61.460 61.300 -0.023 0.000 1.226 314 I CB 1.162 39.193 38.000 0.052 0.000 1.371 314 I HN 0.751 nan 8.210 nan 0.000 0.468 315 E N 3.757 123.905 120.200 -0.086 0.000 2.639 315 E HA 0.061 4.409 4.350 -0.003 0.000 0.225 315 E C -0.350 176.288 176.600 0.063 0.000 0.921 315 E CA -0.077 56.256 56.400 -0.111 0.000 1.184 315 E CB 0.921 30.341 29.700 -0.467 0.000 1.160 315 E HN 0.832 nan 8.360 nan 0.000 0.547 316 N N -2.008 116.755 118.700 0.105 0.000 2.902 316 N HA 0.086 4.824 4.740 -0.003 0.000 0.268 316 N C 0.415 176.005 175.510 0.133 0.000 1.450 316 N CA -0.646 52.488 53.050 0.141 0.000 0.819 316 N CB 0.497 39.099 38.487 0.191 0.000 1.540 316 N HN -0.198 nan 8.380 nan 0.000 0.545 317 H N -0.256 118.837 119.070 0.038 0.000 2.257 317 H HA -0.229 4.325 4.556 -0.003 0.000 0.292 317 H C 1.205 176.554 175.328 0.035 0.000 1.075 317 H CA 2.689 58.752 56.048 0.024 0.000 1.212 317 H CB 0.033 29.805 29.762 0.017 0.000 1.354 317 H HN 0.842 nan 8.280 nan 0.000 0.497 318 E N -0.273 119.962 120.200 0.058 0.000 2.086 318 E HA -0.200 4.148 4.350 -0.003 0.000 0.205 318 E C 2.418 179.005 176.600 -0.022 0.000 1.027 318 E CA 1.551 57.944 56.400 -0.012 0.000 0.830 318 E CB -0.572 29.154 29.700 0.043 0.000 0.751 318 E HN 0.612 nan 8.360 nan 0.000 0.456 319 G N 0.218 109.035 108.800 0.028 0.000 2.469 319 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.219 319 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.219 319 G C 1.677 176.610 174.900 0.054 0.000 1.150 319 G CA 1.155 46.282 45.100 0.044 0.000 0.763 319 G HN 0.283 nan 8.290 nan 0.000 0.561 320 V N 0.525 120.442 119.914 0.005 0.000 2.343 320 V HA -0.109 4.009 4.120 -0.003 0.000 0.247 320 V C 2.870 178.942 176.094 -0.036 0.000 1.051 320 V CA 1.862 64.155 62.300 -0.011 0.000 1.036 320 V CB -0.304 31.480 31.823 -0.065 0.000 0.654 320 V HN 0.153 nan 8.190 nan 0.000 0.451 321 K N 0.650 120.959 120.400 -0.153 0.000 2.097 321 K HA -0.079 4.239 4.320 -0.003 0.000 0.206 321 K C 1.949 178.536 176.600 -0.023 0.000 1.049 321 K CA 1.416 57.616 56.287 -0.145 0.000 0.933 321 K CB -0.291 32.060 32.500 -0.248 0.000 0.717 321 K HN 0.474 nan 8.250 nan 0.000 0.442 322 R N -0.581 119.922 120.500 0.005 0.000 2.388 322 R HA 0.089 4.427 4.340 -0.003 0.000 0.247 322 R C 1.644 177.963 176.300 0.032 0.000 0.931 322 R CA -0.278 55.831 56.100 0.014 0.000 1.082 322 R CB -0.285 30.010 30.300 -0.007 0.000 1.135 322 R HN 0.085 nan 8.270 nan 0.000 0.525 323 F N 2.729 122.647 119.950 -0.053 0.000 2.147 323 F HA -0.303 4.222 4.527 -0.003 0.000 0.301 323 F C 1.445 177.225 175.800 -0.033 0.000 1.084 323 F CA 1.783 59.757 58.000 -0.044 0.000 1.268 323 F CB 0.081 39.051 39.000 -0.050 0.000 1.009 323 F HN -0.014 nan 8.300 nan 0.000 0.486 324 D N 0.598 120.978 120.400 -0.034 0.000 2.084 324 D HA -0.244 4.395 4.640 -0.003 0.000 0.194 324 D C 2.236 178.417 176.300 -0.198 0.000 0.990 324 D CA 1.892 55.817 54.000 -0.125 0.000 0.826 324 D CB -0.696 40.120 40.800 0.028 0.000 0.971 324 D HN 0.696 nan 8.370 nan 0.000 0.453 325 E N 0.878 121.004 120.200 -0.123 0.000 2.085 325 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 325 E C 2.275 178.778 176.600 -0.162 0.000 0.994 325 E CA 0.919 57.253 56.400 -0.110 0.000 0.801 325 E CB -0.531 29.130 29.700 -0.064 0.000 0.743 325 E HN 0.227 nan 8.360 nan 0.000 0.453 326 I N 1.635 122.079 120.570 -0.210 0.000 2.286 326 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 326 I C 2.625 178.552 176.117 -0.317 0.000 1.115 326 I CA 0.897 62.060 61.300 -0.228 0.000 1.392 326 I CB -0.338 37.539 38.000 -0.205 0.000 1.065 326 I HN 0.200 nan 8.210 nan 0.000 0.418 327 L N 0.423 121.322 121.223 -0.541 0.000 2.079 327 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 327 L C 2.526 179.244 176.870 -0.252 0.000 1.081 327 L CA 1.832 56.382 54.840 -0.483 0.000 0.752 327 L CB -0.331 41.359 42.059 -0.614 0.000 0.896 327 L HN 0.392 nan 8.230 nan 0.000 0.433 328 E N -0.849 119.227 120.200 -0.207 0.000 2.152 328 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 328 E C 1.801 178.338 176.600 -0.106 0.000 0.983 328 E CA 1.030 57.352 56.400 -0.131 0.000 0.818 328 E CB 0.300 29.938 29.700 -0.104 0.000 0.758 328 E HN 0.388 nan 8.360 nan 0.000 0.467 329 V N 0.424 120.274 119.914 -0.106 0.000 3.647 329 V HA 0.074 4.192 4.120 -0.003 0.000 0.279 329 V C 0.500 176.551 176.094 -0.071 0.000 1.314 329 V CA 0.116 62.369 62.300 -0.077 0.000 1.125 329 V CB 0.741 32.525 31.823 -0.065 0.000 0.907 329 V HN 0.025 nan 8.190 nan 0.000 0.434 330 S N -0.040 115.608 115.700 -0.086 0.000 2.768 330 S HA 0.386 4.854 4.470 -0.003 0.000 0.300 330 S C 0.442 175.007 174.600 -0.060 0.000 1.122 330 S CA -0.595 57.565 58.200 -0.066 0.000 0.995 330 S CB 1.311 64.468 63.200 -0.071 0.000 1.195 330 S HN 0.287 nan 8.310 nan 0.000 0.547 331 D N 0.025 120.402 120.400 -0.038 0.000 2.366 331 D HA 0.337 4.975 4.640 -0.003 0.000 0.205 331 D C 0.737 177.021 176.300 -0.027 0.000 1.022 331 D CA 0.534 54.512 54.000 -0.036 0.000 0.868 331 D CB 0.617 41.402 40.800 -0.024 0.000 0.953 331 D HN 0.622 nan 8.370 nan 0.000 0.514 332 G N -0.130 108.664 108.800 -0.011 0.000 2.342 332 G HA2 0.441 4.399 3.960 -0.003 0.000 0.297 332 G HA3 0.441 4.399 3.960 -0.003 0.000 0.297 332 G C -1.953 172.964 174.900 0.028 0.000 1.313 332 G CA -0.551 44.559 45.100 0.017 0.000 0.830 332 G HN -0.076 nan 8.290 nan 0.000 0.506 333 I N 0.305 120.905 120.570 0.050 0.000 2.827 333 I HA 0.546 4.714 4.170 -0.003 0.000 0.298 333 I C -0.712 175.419 176.117 0.024 0.000 1.235 333 I CA -0.698 60.635 61.300 0.055 0.000 1.021 333 I CB 2.165 40.242 38.000 0.129 0.000 1.259 333 I HN 0.644 nan 8.210 nan 0.000 0.427 334 M N 5.263 124.853 119.600 -0.018 0.000 2.253 334 M HA 0.448 4.926 4.480 -0.003 0.000 0.314 334 M C -1.449 174.808 176.300 -0.071 0.000 1.019 334 M CA -0.764 54.477 55.300 -0.099 0.000 0.932 334 M CB 1.694 34.162 32.600 -0.219 0.000 1.606 334 M HN 0.243 nan 8.290 nan 0.000 0.430 335 V N 4.898 124.772 119.914 -0.066 0.000 2.356 335 V HA 0.280 4.398 4.120 -0.003 0.000 0.258 335 V C 0.524 176.567 176.094 -0.084 0.000 1.065 335 V CA -0.428 61.837 62.300 -0.057 0.000 0.935 335 V CB 0.365 32.160 31.823 -0.047 0.000 1.061 335 V HN 0.876 nan 8.190 nan 0.000 0.484 336 A N 5.313 128.072 122.820 -0.102 0.000 2.807 336 A HA 0.355 4.673 4.320 -0.003 0.000 0.307 336 A C 1.387 178.917 177.584 -0.089 0.000 1.532 336 A CA -0.373 51.590 52.037 -0.124 0.000 1.215 336 A CB -0.325 18.563 19.000 -0.186 0.000 1.127 336 A HN 0.854 nan 8.150 nan 0.000 0.543 337 R N 1.578 122.040 120.500 -0.063 0.000 2.193 337 R HA -0.102 4.236 4.340 -0.003 0.000 0.229 337 R C 2.242 178.524 176.300 -0.030 0.000 1.110 337 R CA 1.471 57.549 56.100 -0.037 0.000 0.988 337 R CB -0.076 30.210 30.300 -0.023 0.000 0.871 337 R HN 0.755 nan 8.270 nan 0.000 0.458 338 G N 0.999 109.775 108.800 -0.039 0.000 2.701 338 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.215 338 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.215 338 G C 0.923 175.817 174.900 -0.011 0.000 1.297 338 G CA 1.225 46.311 45.100 -0.022 0.000 0.807 338 G HN 0.241 nan 8.290 nan 0.000 0.608 339 D N 0.021 120.413 120.400 -0.014 0.000 2.162 339 D HA -0.043 4.595 4.640 -0.003 0.000 0.203 339 D C 2.510 178.829 176.300 0.032 0.000 0.967 339 D CA 0.412 54.440 54.000 0.048 0.000 0.840 339 D CB -0.084 40.793 40.800 0.128 0.000 0.972 339 D HN 0.135 nan 8.370 nan 0.000 0.482 340 L N 1.435 122.655 121.223 -0.005 0.000 2.081 340 L HA -0.099 4.239 4.340 -0.003 0.000 0.212 340 L C 2.134 179.001 176.870 -0.006 0.000 1.080 340 L CA 1.785 56.625 54.840 0.000 0.000 0.754 340 L CB -0.808 41.239 42.059 -0.021 0.000 0.893 340 L HN 0.010 nan 8.230 nan 0.000 0.433 341 G N -1.650 107.140 108.800 -0.018 0.000 2.848 341 G HA2 0.031 3.989 3.960 -0.003 0.000 0.208 341 G HA3 0.031 3.989 3.960 -0.003 0.000 0.208 341 G C 1.278 176.140 174.900 -0.063 0.000 1.152 341 G CA 0.593 45.677 45.100 -0.027 0.000 0.789 341 G HN 0.497 nan 8.290 nan 0.000 0.531 342 I N -1.164 119.360 120.570 -0.077 0.000 4.338 342 I HA 0.138 4.306 4.170 -0.003 0.000 0.315 342 I C 1.715 177.738 176.117 -0.157 0.000 1.262 342 I CA 0.031 61.230 61.300 -0.170 0.000 1.298 342 I CB 0.229 38.137 38.000 -0.154 0.000 1.257 342 I HN -0.049 nan 8.210 nan 0.000 0.444 343 E N 2.111 122.278 120.200 -0.054 0.000 2.216 343 E HA 0.091 4.439 4.350 -0.003 0.000 0.192 343 E C 0.808 177.393 176.600 -0.026 0.000 0.988 343 E CA 0.743 57.135 56.400 -0.013 0.000 0.834 343 E CB 0.470 30.206 29.700 0.059 0.000 0.772 343 E HN 0.577 nan 8.360 nan 0.000 0.479 344 I N -2.464 118.089 120.570 -0.029 0.000 3.108 344 I HA 0.513 4.681 4.170 -0.003 0.000 0.312 344 I C -2.675 173.415 176.117 -0.045 0.000 1.095 344 I CA -2.979 58.300 61.300 -0.036 0.000 1.000 344 I CB 1.950 39.959 38.000 0.015 0.000 1.229 344 I HN -0.365 nan 8.210 nan 0.000 0.454 345 P HA 0.087 nan 4.420 nan 0.000 0.266 345 P C 0.203 177.500 177.300 -0.005 0.000 1.195 345 P CA 0.068 63.156 63.100 -0.021 0.000 0.768 345 P CB 0.903 32.600 31.700 -0.005 0.000 0.838 346 A N 3.080 125.898 122.820 -0.005 0.000 2.067 346 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 346 A C 1.461 179.080 177.584 0.058 0.000 1.158 346 A CA 1.284 53.329 52.037 0.013 0.000 0.661 346 A CB -0.792 18.209 19.000 0.001 0.000 0.801 346 A HN 0.570 nan 8.150 nan 0.000 0.452 347 E N 0.278 120.520 120.200 0.070 0.000 2.478 347 E HA -0.043 4.305 4.350 -0.003 0.000 0.198 347 E C 1.427 178.151 176.600 0.207 0.000 1.046 347 E CA 0.966 57.447 56.400 0.134 0.000 0.870 347 E CB -0.099 29.666 29.700 0.107 0.000 0.818 347 E HN 0.633 nan 8.360 nan 0.000 0.527 348 K N -0.079 120.378 120.400 0.095 0.000 2.367 348 K HA 0.131 4.449 4.320 -0.003 0.000 0.195 348 K C 1.622 178.181 176.600 -0.068 0.000 1.060 348 K CA 0.135 56.421 56.287 -0.002 0.000 1.022 348 K CB 0.534 33.017 32.500 -0.029 0.000 0.894 348 K HN -0.050 nan 8.250 nan 0.000 0.540 349 V N 2.241 122.168 119.914 0.021 0.000 2.250 349 V HA -0.332 3.786 4.120 -0.003 0.000 0.250 349 V C 2.160 178.238 176.094 -0.027 0.000 1.060 349 V CA 2.314 64.615 62.300 0.001 0.000 1.030 349 V CB -0.866 30.977 31.823 0.033 0.000 0.643 349 V HN 0.395 nan 8.190 nan 0.000 0.445 350 F N 0.623 120.558 119.950 -0.025 0.000 2.271 350 F HA -0.176 4.348 4.527 -0.004 0.000 0.302 350 F C 1.798 177.578 175.800 -0.033 0.000 1.063 350 F CA 1.659 59.643 58.000 -0.027 0.000 1.362 350 F CB -0.866 38.123 39.000 -0.018 0.000 1.060 350 F HN 0.123 nan 8.300 nan 0.000 0.521 351 L N 0.282 120.925 121.223 -0.967 0.000 2.209 351 L HA 0.127 4.465 4.340 -0.003 0.000 0.207 351 L C 2.879 179.539 176.870 -0.351 0.000 1.094 351 L CA 0.764 55.168 54.840 -0.726 0.000 0.790 351 L CB -1.015 40.616 42.059 -0.713 0.000 0.932 351 L HN 0.282 nan 8.230 nan 0.000 0.447 352 A N -0.134 122.533 122.820 -0.256 0.000 1.929 352 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 352 A C 2.288 179.762 177.584 -0.184 0.000 1.176 352 A CA 1.420 53.335 52.037 -0.202 0.000 0.628 352 A CB -0.450 18.466 19.000 -0.139 0.000 0.816 352 A HN 0.470 nan 8.150 nan 0.000 0.444 353 Q N 0.108 119.833 119.800 -0.124 0.000 2.061 353 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 353 Q C 1.917 177.859 176.000 -0.096 0.000 0.984 353 Q CA 2.001 57.754 55.803 -0.084 0.000 0.846 353 Q CB -0.203 28.523 28.738 -0.021 0.000 0.902 353 Q HN 0.626 nan 8.270 nan 0.000 0.421 354 K N 0.112 120.457 120.400 -0.092 0.000 2.057 354 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 354 K C 2.244 178.777 176.600 -0.111 0.000 1.050 354 K CA 1.418 57.665 56.287 -0.066 0.000 0.935 354 K CB -0.269 32.215 32.500 -0.027 0.000 0.715 354 K HN 0.378 nan 8.250 nan 0.000 0.439 355 M N 0.536 120.032 119.600 -0.174 0.000 2.149 355 M HA -0.196 4.282 4.480 -0.003 0.000 0.261 355 M C 1.924 178.051 176.300 -0.288 0.000 1.064 355 M CA 1.682 56.852 55.300 -0.216 0.000 1.102 355 M CB -0.044 32.395 32.600 -0.269 0.000 1.369 355 M HN 0.211 nan 8.290 nan 0.000 0.408 356 M N -0.394 119.010 119.600 -0.327 0.000 2.216 356 M HA -0.091 4.387 4.480 -0.003 0.000 0.264 356 M C 2.048 178.260 176.300 -0.148 0.000 1.080 356 M CA 1.010 56.048 55.300 -0.436 0.000 1.153 356 M CB -0.266 32.086 32.600 -0.414 0.000 1.356 356 M HN 0.226 nan 8.290 nan 0.000 0.432 357 I N 0.233 120.752 120.570 -0.085 0.000 2.236 357 I HA -0.267 3.901 4.170 -0.003 0.000 0.249 357 I C 2.410 178.530 176.117 0.004 0.000 1.102 357 I CA 1.659 62.950 61.300 -0.015 0.000 1.365 357 I CB -1.056 36.937 38.000 -0.012 0.000 1.051 357 I HN 0.400 nan 8.210 nan 0.000 0.420 358 G N 0.479 109.263 108.800 -0.027 0.000 2.404 358 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.214 358 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.214 358 G C 1.787 176.708 174.900 0.035 0.000 1.189 358 G CA 0.292 45.391 45.100 -0.003 0.000 0.789 358 G HN 0.240 nan 8.290 nan 0.000 0.533 359 R N -0.532 119.983 120.500 0.025 0.000 2.080 359 R HA -0.072 4.266 4.340 -0.003 0.000 0.236 359 R C 2.716 179.119 176.300 0.172 0.000 1.137 359 R CA 1.474 57.644 56.100 0.117 0.000 0.943 359 R CB -0.971 29.437 30.300 0.180 0.000 0.846 359 R HN 0.368 nan 8.270 nan 0.000 0.431 360 C N 0.605 120.025 119.300 0.200 0.000 2.376 360 C HA -0.189 4.269 4.460 -0.003 0.000 0.275 360 C C 2.293 177.358 174.990 0.125 0.000 1.200 360 C CA 1.104 60.218 59.018 0.160 0.000 1.756 360 C CB -1.285 26.542 27.740 0.146 0.000 2.050 360 C HN 0.591 nan 8.230 nan 0.000 0.460 361 N N 0.005 118.776 118.700 0.118 0.000 2.137 361 N HA -0.189 4.549 4.740 -0.003 0.000 0.190 361 N C 1.562 177.215 175.510 0.238 0.000 1.017 361 N CA 1.259 54.398 53.050 0.147 0.000 0.859 361 N CB -0.234 38.313 38.487 0.102 0.000 1.002 361 N HN 0.429 nan 8.380 nan 0.000 0.428 362 L N 0.944 122.290 121.223 0.205 0.000 2.027 362 L HA -0.069 4.269 4.340 -0.003 0.000 0.206 362 L C 2.217 179.327 176.870 0.399 0.000 1.074 362 L CA 1.221 56.217 54.840 0.260 0.000 0.745 362 L CB -0.304 41.853 42.059 0.163 0.000 0.898 362 L HN 0.060 nan 8.230 nan 0.000 0.433 363 A N -1.154 121.790 122.820 0.207 0.000 2.168 363 A HA 0.226 4.544 4.320 -0.003 0.000 0.215 363 A C 1.649 179.076 177.584 -0.261 0.000 1.152 363 A CA 0.805 52.869 52.037 0.045 0.000 0.716 363 A CB -0.829 18.171 19.000 0.001 0.000 0.794 363 A HN 0.675 nan 8.150 nan 0.000 0.465 364 G N -0.913 107.732 108.800 -0.259 0.000 2.137 364 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.237 364 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.237 364 G C -0.044 174.625 174.900 -0.384 0.000 1.002 364 G CA 0.416 45.019 45.100 -0.828 0.000 0.702 364 G HN 0.551 nan 8.290 nan 0.000 0.515 365 K N 0.584 120.888 120.400 -0.160 0.000 2.270 365 K HA 0.503 4.821 4.320 -0.003 0.000 0.255 365 K C -2.646 173.944 176.600 -0.017 0.000 0.936 365 K CA -2.051 54.181 56.287 -0.091 0.000 0.809 365 K CB 2.555 35.006 32.500 -0.081 0.000 1.131 365 K HN -0.017 nan 8.250 nan 0.000 0.427 366 P HA 0.091 nan 4.420 nan 0.000 0.272 366 P C -0.895 176.429 177.300 0.040 0.000 1.223 366 P CA -0.475 62.641 63.100 0.026 0.000 0.784 366 P CB 0.768 32.489 31.700 0.036 0.000 0.923 367 V N 2.768 122.708 119.914 0.044 0.000 2.841 367 V HA 0.494 4.612 4.120 -0.003 0.000 0.310 367 V C -1.136 174.970 176.094 0.020 0.000 1.090 367 V CA -0.845 61.480 62.300 0.042 0.000 0.930 367 V CB 2.526 34.379 31.823 0.050 0.000 1.014 367 V HN 0.181 nan 8.190 nan 0.000 0.425 368 V N 5.090 124.998 119.914 -0.010 0.000 2.604 368 V HA 0.475 4.593 4.120 -0.003 0.000 0.305 368 V C -0.279 175.774 176.094 -0.068 0.000 1.043 368 V CA -0.592 61.676 62.300 -0.053 0.000 0.888 368 V CB 1.639 33.381 31.823 -0.135 0.000 0.995 368 V HN 1.025 nan 8.190 nan 0.000 0.429 369 C N 5.401 124.667 119.300 -0.057 0.000 2.264 369 C HA 0.891 5.349 4.460 -0.003 0.000 0.324 369 C C 0.404 175.356 174.990 -0.063 0.000 1.267 369 C CA -0.143 58.845 59.018 -0.049 0.000 1.618 369 C CB -0.563 27.164 27.740 -0.022 0.000 2.278 369 C HN 1.071 nan 8.230 nan 0.000 0.499 370 A N 4.559 127.335 122.820 -0.073 0.000 2.454 370 A HA 0.934 5.252 4.320 -0.003 0.000 0.302 370 A C -0.154 177.395 177.584 -0.057 0.000 1.079 370 A CA -0.160 51.825 52.037 -0.086 0.000 0.731 370 A CB 1.017 19.931 19.000 -0.143 0.000 1.299 370 A HN 1.427 nan 8.150 nan 0.000 0.413 371 T N 1.303 115.831 114.554 -0.044 0.000 0.630 371 T HA -0.081 4.267 4.350 -0.003 0.000 0.765 371 T C -0.210 174.484 174.700 -0.010 0.000 0.991 371 T CA 0.652 62.737 62.100 -0.025 0.000 4.032 371 T CB -1.496 67.353 68.868 -0.031 0.000 2.278 371 T HN 1.666 nan 8.240 nan 0.000 0.395 372 Q N 0.423 120.223 119.800 0.001 0.000 2.460 372 Q HA -0.227 4.112 4.340 -0.003 0.000 0.311 372 Q C 1.085 177.088 176.000 0.006 0.000 1.396 372 Q CA 1.267 57.075 55.803 0.007 0.000 0.838 372 Q CB -1.293 27.450 28.738 0.008 0.000 1.140 372 Q HN 0.852 nan 8.270 nan 0.000 0.415 373 M N -0.960 118.643 119.600 0.005 0.000 2.466 373 M HA 0.017 4.495 4.480 -0.003 0.000 0.265 373 M C 0.624 176.929 176.300 0.008 0.000 1.122 373 M CA 0.812 56.115 55.300 0.005 0.000 1.157 373 M CB 0.358 32.959 32.600 0.003 0.000 1.352 373 M HN 0.153 nan 8.290 nan 0.000 0.464 374 L N 0.202 121.433 121.223 0.013 0.000 3.218 374 L HA 0.207 4.545 4.340 -0.003 0.000 0.279 374 L C 1.457 178.340 176.870 0.022 0.000 1.287 374 L CA 0.216 55.066 54.840 0.016 0.000 1.024 374 L CB -0.301 41.771 42.059 0.022 0.000 1.409 374 L HN 0.083 nan 8.230 nan 0.000 0.580 375 E N 0.416 120.628 120.200 0.021 0.000 2.108 375 E HA -0.283 4.066 4.350 -0.003 0.000 0.203 375 E C 2.056 178.675 176.600 0.032 0.000 1.022 375 E CA 1.987 58.404 56.400 0.027 0.000 0.823 375 E CB 0.086 29.800 29.700 0.022 0.000 0.744 375 E HN 0.629 nan 8.360 nan 0.000 0.456 376 S N 0.593 116.306 115.700 0.021 0.000 2.399 376 S HA -0.159 4.309 4.470 -0.003 0.000 0.231 376 S C 2.111 176.729 174.600 0.030 0.000 1.022 376 S CA 1.333 59.546 58.200 0.021 0.000 0.983 376 S CB -0.485 62.717 63.200 0.004 0.000 0.803 376 S HN 0.225 nan 8.310 nan 0.000 0.480 377 M N 0.984 120.599 119.600 0.026 0.000 2.260 377 M HA -0.054 4.425 4.480 -0.003 0.000 0.261 377 M C 2.056 178.448 176.300 0.153 0.000 1.066 377 M CA 1.319 56.651 55.300 0.053 0.000 1.082 377 M CB -1.038 31.588 32.600 0.043 0.000 1.388 377 M HN 0.278 nan 8.290 nan 0.000 0.419 378 I N 0.103 120.740 120.570 0.112 0.000 2.290 378 I HA -0.330 3.838 4.170 -0.003 0.000 0.253 378 I C 1.634 177.842 176.117 0.152 0.000 1.112 378 I CA 1.450 62.818 61.300 0.113 0.000 1.377 378 I CB -0.317 37.724 38.000 0.068 0.000 1.060 378 I HN 0.353 nan 8.210 nan 0.000 0.428 379 T N -1.036 113.614 114.554 0.159 0.000 3.004 379 T HA 0.224 4.572 4.350 -0.003 0.000 0.266 379 T C 0.250 175.097 174.700 0.245 0.000 0.986 379 T CA -0.134 62.071 62.100 0.176 0.000 0.902 379 T CB 0.544 69.470 68.868 0.097 0.000 1.118 379 T HN 0.103 nan 8.240 nan 0.000 0.522 380 K N 1.551 122.047 120.400 0.160 0.000 2.469 380 K HA 0.358 4.676 4.320 -0.003 0.000 0.254 380 K C -2.484 173.830 176.600 -0.477 0.000 0.939 380 K CA -2.121 54.127 56.287 -0.065 0.000 0.812 380 K CB 2.632 35.105 32.500 -0.045 0.000 1.301 380 K HN -0.290 nan 8.250 nan 0.000 0.433 381 P HA 0.020 nan 4.420 nan 0.000 0.245 381 P C -0.519 176.513 177.300 -0.447 0.000 1.212 381 P CA 0.353 62.821 63.100 -1.052 0.000 0.774 381 P CB 0.498 31.703 31.700 -0.826 0.000 0.999 382 R N -0.034 120.307 120.500 -0.265 0.000 2.698 382 R HA 0.517 4.855 4.340 -0.003 0.000 0.275 382 R C -2.964 173.280 176.300 -0.094 0.000 1.001 382 R CA -2.246 53.769 56.100 -0.142 0.000 0.896 382 R CB 0.877 31.114 30.300 -0.105 0.000 1.218 382 R HN -0.078 nan 8.270 nan 0.000 0.462 383 P HA 0.224 nan 4.420 nan 0.000 0.281 383 P C -0.091 177.192 177.300 -0.029 0.000 1.264 383 P CA -0.430 62.648 63.100 -0.036 0.000 0.824 383 P CB 0.502 32.188 31.700 -0.022 0.000 1.092 384 T N -0.767 113.775 114.554 -0.020 0.000 2.701 384 T HA 0.157 4.505 4.350 -0.003 0.000 0.303 384 T C 1.336 176.025 174.700 -0.017 0.000 1.030 384 T CA -0.421 61.669 62.100 -0.017 0.000 1.010 384 T CB 0.366 69.226 68.868 -0.012 0.000 1.007 384 T HN 0.160 nan 8.240 nan 0.000 0.532 385 R N 0.632 121.122 120.500 -0.017 0.000 2.090 385 R HA 0.103 4.441 4.340 -0.003 0.000 0.228 385 R C 2.779 179.070 176.300 -0.016 0.000 1.110 385 R CA 1.349 57.439 56.100 -0.017 0.000 0.973 385 R CB -1.892 28.397 30.300 -0.018 0.000 0.869 385 R HN 0.850 nan 8.270 nan 0.000 0.440 386 A N 1.760 124.571 122.820 -0.015 0.000 1.873 386 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 386 A C 2.068 179.646 177.584 -0.011 0.000 1.193 386 A CA 1.898 53.926 52.037 -0.015 0.000 0.629 386 A CB -0.450 18.542 19.000 -0.013 0.000 0.826 386 A HN 0.423 nan 8.150 nan 0.000 0.447 387 E N -1.258 118.937 120.200 -0.009 0.000 2.031 387 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 387 E C 2.161 178.759 176.600 -0.004 0.000 0.994 387 E CA 1.479 57.876 56.400 -0.005 0.000 0.800 387 E CB -0.499 29.198 29.700 -0.004 0.000 0.752 387 E HN 0.555 nan 8.360 nan 0.000 0.447 388 T N 0.655 115.204 114.554 -0.007 0.000 2.624 388 T HA -0.240 4.108 4.350 -0.003 0.000 0.268 388 T C 2.094 176.791 174.700 -0.005 0.000 1.041 388 T CA 1.915 64.011 62.100 -0.007 0.000 1.159 388 T CB -0.369 68.492 68.868 -0.011 0.000 0.863 388 T HN 0.217 nan 8.240 nan 0.000 0.434 389 S N 0.430 116.126 115.700 -0.007 0.000 2.489 389 S HA -0.097 4.371 4.470 -0.003 0.000 0.228 389 S C 1.728 176.327 174.600 -0.002 0.000 0.995 389 S CA 1.498 59.694 58.200 -0.006 0.000 0.934 389 S CB -0.387 62.806 63.200 -0.012 0.000 0.771 389 S HN 0.463 nan 8.310 nan 0.000 0.522 390 D N 1.174 121.573 120.400 -0.002 0.000 2.092 390 D HA -0.103 4.535 4.640 -0.003 0.000 0.193 390 D C 1.883 178.188 176.300 0.008 0.000 0.994 390 D CA 1.546 55.547 54.000 0.003 0.000 0.828 390 D CB -0.466 40.336 40.800 0.003 0.000 0.963 390 D HN 0.266 nan 8.370 nan 0.000 0.450 391 V N 0.883 120.801 119.914 0.007 0.000 2.231 391 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 391 V C 2.606 178.708 176.094 0.013 0.000 1.054 391 V CA 2.182 64.488 62.300 0.010 0.000 1.015 391 V CB -1.118 30.710 31.823 0.009 0.000 0.638 391 V HN 0.374 nan 8.190 nan 0.000 0.444 392 A N 0.299 123.126 122.820 0.012 0.000 1.917 392 A HA -0.269 4.049 4.320 -0.003 0.000 0.219 392 A C 2.024 179.624 177.584 0.027 0.000 1.182 392 A CA 2.229 54.277 52.037 0.018 0.000 0.633 392 A CB -0.706 18.302 19.000 0.014 0.000 0.819 392 A HN 0.677 nan 8.150 nan 0.000 0.448 393 N N 0.231 118.946 118.700 0.026 0.000 2.270 393 N HA -0.058 4.680 4.740 -0.003 0.000 0.181 393 N C 1.911 177.441 175.510 0.034 0.000 1.016 393 N CA 1.259 54.330 53.050 0.036 0.000 0.870 393 N CB -0.482 38.026 38.487 0.035 0.000 0.979 393 N HN 0.483 nan 8.380 nan 0.000 0.431 394 A N 0.989 123.824 122.820 0.026 0.000 1.978 394 A HA -0.095 4.224 4.320 -0.003 0.000 0.220 394 A C 2.516 180.115 177.584 0.025 0.000 1.170 394 A CA 1.290 53.340 52.037 0.022 0.000 0.636 394 A CB -0.592 18.416 19.000 0.014 0.000 0.810 394 A HN 0.113 nan 8.150 nan 0.000 0.448 395 V N -0.528 119.403 119.914 0.028 0.000 2.331 395 V HA -0.113 4.005 4.120 -0.003 0.000 0.242 395 V C 2.403 178.518 176.094 0.035 0.000 1.034 395 V CA 1.313 63.632 62.300 0.031 0.000 1.027 395 V CB -0.527 31.315 31.823 0.031 0.000 0.667 395 V HN 0.455 nan 8.190 nan 0.000 0.457 396 L N 0.423 121.672 121.223 0.043 0.000 2.079 396 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 396 L C 2.208 179.102 176.870 0.040 0.000 1.081 396 L CA 1.892 56.764 54.840 0.053 0.000 0.752 396 L CB -1.585 40.522 42.059 0.081 0.000 0.896 396 L HN 0.397 nan 8.230 nan 0.000 0.433 397 D N -0.596 119.826 120.400 0.036 0.000 2.182 397 D HA -0.077 4.561 4.640 -0.003 0.000 0.201 397 D C 1.891 178.202 176.300 0.019 0.000 0.986 397 D CA 1.541 55.556 54.000 0.025 0.000 0.847 397 D CB -0.054 40.762 40.800 0.026 0.000 0.942 397 D HN 0.458 nan 8.370 nan 0.000 0.467 398 G N -0.725 108.090 108.800 0.026 0.000 2.551 398 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.186 398 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.186 398 G C 0.479 175.401 174.900 0.037 0.000 1.002 398 G CA 0.126 45.245 45.100 0.033 0.000 0.723 398 G HN 0.586 nan 8.290 nan 0.000 0.481 399 A N 0.823 123.660 122.820 0.028 0.000 2.616 399 A HA 0.308 4.626 4.320 -0.003 0.000 0.234 399 A C 1.247 178.850 177.584 0.032 0.000 1.024 399 A CA 1.442 53.494 52.037 0.025 0.000 0.758 399 A CB 0.091 19.101 19.000 0.017 0.000 0.939 399 A HN 0.353 nan 8.150 nan 0.000 0.510 400 D N 0.493 120.913 120.400 0.032 0.000 2.110 400 D HA 0.002 4.640 4.640 -0.003 0.000 0.202 400 D C 0.339 176.656 176.300 0.028 0.000 0.975 400 D CA 1.624 55.645 54.000 0.035 0.000 0.839 400 D CB 0.101 40.925 40.800 0.040 0.000 0.996 400 D HN 0.679 nan 8.370 nan 0.000 0.464 401 C N 0.674 119.988 119.300 0.023 0.000 2.889 401 C HA 0.709 5.167 4.460 -0.003 0.000 0.307 401 C C -0.039 174.951 174.990 -0.001 0.000 1.251 401 C CA -1.167 57.861 59.018 0.017 0.000 1.593 401 C CB 1.651 29.410 27.740 0.033 0.000 2.104 401 C HN 0.244 nan 8.230 nan 0.000 0.476 402 I N 0.061 120.630 120.570 -0.001 0.000 2.785 402 I HA 0.874 5.042 4.170 -0.003 0.000 0.302 402 I C -0.836 175.274 176.117 -0.010 0.000 1.069 402 I CA -0.837 60.457 61.300 -0.010 0.000 1.045 402 I CB 1.839 39.841 38.000 0.003 0.000 1.236 402 I HN 0.881 nan 8.210 nan 0.000 0.429 403 M N 5.197 124.784 119.600 -0.021 0.000 2.593 403 M HA 0.696 5.175 4.480 -0.003 0.000 0.290 403 M C -2.265 174.031 176.300 -0.006 0.000 1.244 403 M CA -0.604 54.683 55.300 -0.022 0.000 0.857 403 M CB 2.727 35.283 32.600 -0.072 0.000 1.738 403 M HN 0.719 nan 8.290 nan 0.000 0.461 404 L N 1.417 122.645 121.223 0.009 0.000 2.388 404 L HA 0.641 4.979 4.340 -0.003 0.000 0.264 404 L C -0.498 176.389 176.870 0.029 0.000 0.998 404 L CA -0.406 54.447 54.840 0.021 0.000 0.817 404 L CB 2.385 44.463 42.059 0.033 0.000 1.338 404 L HN 0.924 nan 8.230 nan 0.000 0.414 405 S N 0.254 115.973 115.700 0.032 0.000 3.385 405 S HA 0.198 4.666 4.470 -0.003 0.000 0.176 405 S C 1.493 176.120 174.600 0.046 0.000 0.851 405 S CA 0.377 58.602 58.200 0.042 0.000 1.039 405 S CB -0.334 62.888 63.200 0.036 0.000 1.241 405 S HN 0.876 nan 8.310 nan 0.000 0.859 406 G N 1.886 110.711 108.800 0.041 0.000 2.624 406 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.221 406 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.221 406 G C 1.028 175.955 174.900 0.045 0.000 1.169 406 G CA 1.935 47.058 45.100 0.038 0.000 0.771 406 G HN 0.545 nan 8.290 nan 0.000 0.598 407 E N -0.034 120.196 120.200 0.049 0.000 2.187 407 E HA -0.111 4.237 4.350 -0.003 0.000 0.199 407 E C 2.714 179.352 176.600 0.063 0.000 1.004 407 E CA 1.900 58.337 56.400 0.062 0.000 0.813 407 E CB -0.459 29.276 29.700 0.059 0.000 0.736 407 E HN 0.679 nan 8.360 nan 0.000 0.468 408 T N -3.643 110.943 114.554 0.054 0.000 2.990 408 T HA 0.425 4.773 4.350 -0.003 0.000 0.249 408 T C 1.843 176.571 174.700 0.047 0.000 1.039 408 T CA 0.222 62.353 62.100 0.051 0.000 1.036 408 T CB 0.238 69.136 68.868 0.050 0.000 0.994 408 T HN 0.144 nan 8.240 nan 0.000 0.489 409 A N 2.701 125.550 122.820 0.048 0.000 2.021 409 A HA 0.252 4.570 4.320 -0.003 0.000 0.216 409 A C 1.977 179.579 177.584 0.029 0.000 1.163 409 A CA 1.025 53.092 52.037 0.049 0.000 0.676 409 A CB -0.201 18.835 19.000 0.061 0.000 0.818 409 A HN 0.691 nan 8.150 nan 0.000 0.453 410 K N -2.059 118.352 120.400 0.018 0.000 2.608 410 K HA 0.263 4.581 4.320 -0.003 0.000 0.209 410 K C 0.585 177.183 176.600 -0.004 0.000 1.369 410 K CA 0.254 56.541 56.287 0.001 0.000 1.029 410 K CB -0.035 32.458 32.500 -0.012 0.000 1.139 410 K HN 0.194 nan 8.250 nan 0.000 0.623 411 G N 0.861 109.667 108.800 0.009 0.000 2.502 411 G HA2 0.169 4.127 3.960 -0.003 0.000 0.305 411 G HA3 0.169 4.127 3.960 -0.003 0.000 0.305 411 G C -0.114 174.752 174.900 -0.057 0.000 1.190 411 G CA -0.700 44.410 45.100 0.016 0.000 0.933 411 G HN 0.085 nan 8.290 nan 0.000 0.503 412 N N -0.788 117.838 118.700 -0.123 0.000 2.461 412 N HA 0.059 4.797 4.740 -0.003 0.000 0.188 412 N C -0.550 174.429 175.510 -0.886 0.000 1.134 412 N CA 0.436 53.199 53.050 -0.479 0.000 0.878 412 N CB 0.059 38.197 38.487 -0.581 0.000 0.972 412 N HN 0.374 nan 8.380 nan 0.000 0.456 413 F N -0.928 119.030 119.950 0.015 0.000 2.627 413 F HA 0.345 4.870 4.527 -0.003 0.000 0.344 413 F C -1.911 173.900 175.800 0.018 0.000 1.505 413 F CA -1.577 56.433 58.000 0.016 0.000 1.111 413 F CB 1.881 40.891 39.000 0.016 0.000 1.585 413 F HN -0.156 nan 8.300 nan 0.000 0.582 414 P HA -0.094 nan 4.420 nan 0.000 0.214 414 P C 1.952 179.305 177.300 0.088 0.000 1.162 414 P CA 0.990 64.138 63.100 0.080 0.000 0.871 414 P CB 0.480 32.203 31.700 0.038 0.000 0.783 415 V N 0.229 120.194 119.914 0.084 0.000 2.343 415 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 415 V C 2.308 178.458 176.094 0.092 0.000 1.051 415 V CA 2.088 64.433 62.300 0.076 0.000 1.036 415 V CB -1.338 30.526 31.823 0.068 0.000 0.654 415 V HN 0.071 nan 8.190 nan 0.000 0.451 416 E N 0.913 121.193 120.200 0.134 0.000 2.023 416 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 416 E C 2.289 178.941 176.600 0.087 0.000 1.003 416 E CA 1.605 58.073 56.400 0.113 0.000 0.809 416 E CB -1.057 28.724 29.700 0.135 0.000 0.755 416 E HN 0.525 nan 8.360 nan 0.000 0.449 417 A N 0.884 123.766 122.820 0.103 0.000 1.882 417 A HA -0.309 4.009 4.320 -0.003 0.000 0.220 417 A C 2.579 180.202 177.584 0.064 0.000 1.253 417 A CA 2.511 54.593 52.037 0.075 0.000 0.664 417 A CB -1.297 17.751 19.000 0.081 0.000 0.838 417 A HN 0.157 nan 8.150 nan 0.000 0.460 418 V N -0.021 119.931 119.914 0.063 0.000 2.324 418 V HA -0.340 3.778 4.120 -0.003 0.000 0.250 418 V C 2.503 178.643 176.094 0.077 0.000 1.060 418 V CA 2.605 64.939 62.300 0.055 0.000 1.042 418 V CB -0.729 31.114 31.823 0.035 0.000 0.650 418 V HN 0.591 nan 8.190 nan 0.000 0.450 419 K N -1.172 119.275 120.400 0.079 0.000 2.147 419 K HA -0.200 4.119 4.320 -0.003 0.000 0.205 419 K C 2.088 178.761 176.600 0.122 0.000 1.049 419 K CA 1.737 58.089 56.287 0.108 0.000 0.936 419 K CB -0.195 32.355 32.500 0.085 0.000 0.722 419 K HN 0.357 nan 8.250 nan 0.000 0.446 420 M N 0.945 120.591 119.600 0.078 0.000 2.081 420 M HA -0.174 4.304 4.480 -0.003 0.000 0.261 420 M C 2.012 178.345 176.300 0.054 0.000 1.075 420 M CA 1.583 56.914 55.300 0.051 0.000 1.133 420 M CB 0.042 32.658 32.600 0.027 0.000 1.330 420 M HN 0.021 nan 8.290 nan 0.000 0.414 421 Q N -1.094 118.742 119.800 0.060 0.000 2.173 421 Q HA -0.309 4.029 4.340 -0.003 0.000 0.208 421 Q C 2.061 178.109 176.000 0.081 0.000 0.989 421 Q CA 2.249 58.086 55.803 0.056 0.000 0.872 421 Q CB -0.715 28.056 28.738 0.055 0.000 0.909 421 Q HN 0.675 nan 8.270 nan 0.000 0.420 422 H N 0.409 119.492 119.070 0.021 0.000 2.293 422 H HA -0.088 4.467 4.556 -0.003 0.000 0.300 422 H C 1.868 177.217 175.328 0.035 0.000 1.082 422 H CA 2.090 58.156 56.048 0.030 0.000 1.308 422 H CB -0.249 29.532 29.762 0.031 0.000 1.375 422 H HN 0.236 nan 8.280 nan 0.000 0.495 423 A N 1.182 123.932 122.820 -0.116 0.000 1.835 423 A HA -0.115 4.203 4.320 -0.003 0.000 0.215 423 A C 2.693 180.205 177.584 -0.120 0.000 1.199 423 A CA 1.742 53.676 52.037 -0.171 0.000 0.615 423 A CB -1.103 17.867 19.000 -0.050 0.000 0.838 423 A HN 0.513 nan 8.150 nan 0.000 0.444 424 I N -0.071 120.469 120.570 -0.051 0.000 2.113 424 I HA -0.414 3.754 4.170 -0.003 0.000 0.242 424 I C 2.914 179.010 176.117 -0.034 0.000 1.057 424 I CA 1.678 62.960 61.300 -0.031 0.000 1.314 424 I CB -0.535 37.459 38.000 -0.010 0.000 1.022 424 I HN 0.409 nan 8.210 nan 0.000 0.408 425 A N 0.213 123.012 122.820 -0.034 0.000 2.019 425 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 425 A C 2.376 179.944 177.584 -0.027 0.000 1.164 425 A CA 1.175 53.203 52.037 -0.015 0.000 0.644 425 A CB -0.509 18.497 19.000 0.010 0.000 0.805 425 A HN 0.332 nan 8.150 nan 0.000 0.449 426 R N -0.305 120.138 120.500 -0.095 0.000 2.073 426 R HA -0.116 4.223 4.340 -0.003 0.000 0.234 426 R C 1.943 178.231 176.300 -0.021 0.000 1.134 426 R CA 1.482 57.538 56.100 -0.073 0.000 0.952 426 R CB -0.305 29.904 30.300 -0.152 0.000 0.850 426 R HN 0.588 nan 8.270 nan 0.000 0.433 427 E N 0.471 120.655 120.200 -0.026 0.000 2.047 427 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 427 E C 2.017 178.629 176.600 0.020 0.000 0.987 427 E CA 1.167 57.566 56.400 -0.001 0.000 0.799 427 E CB -0.249 29.445 29.700 -0.010 0.000 0.752 427 E HN 0.278 nan 8.360 nan 0.000 0.449 428 A N 1.536 124.366 122.820 0.017 0.000 1.908 428 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 428 A C 2.012 179.625 177.584 0.048 0.000 1.181 428 A CA 1.775 53.831 52.037 0.032 0.000 0.627 428 A CB -0.507 18.509 19.000 0.026 0.000 0.818 428 A HN 0.205 nan 8.150 nan 0.000 0.445 429 E N -0.396 119.833 120.200 0.048 0.000 2.208 429 E HA 0.042 4.390 4.350 -0.003 0.000 0.193 429 E C 2.068 178.726 176.600 0.096 0.000 0.988 429 E CA 0.700 57.142 56.400 0.070 0.000 0.828 429 E CB -0.226 29.522 29.700 0.080 0.000 0.763 429 E HN 0.620 nan 8.360 nan 0.000 0.478 430 A N 0.877 123.749 122.820 0.085 0.000 2.121 430 A HA 0.043 4.361 4.320 -0.003 0.000 0.218 430 A C 2.018 179.678 177.584 0.127 0.000 1.154 430 A CA 1.269 53.369 52.037 0.106 0.000 0.679 430 A CB -0.142 18.902 19.000 0.073 0.000 0.795 430 A HN 0.228 nan 8.150 nan 0.000 0.458 431 A N -0.542 122.347 122.820 0.115 0.000 2.460 431 A HA 0.526 4.845 4.320 -0.003 0.000 0.258 431 A C 0.360 178.082 177.584 0.230 0.000 1.300 431 A CA -0.185 51.950 52.037 0.163 0.000 0.913 431 A CB -0.155 18.905 19.000 0.099 0.000 1.031 431 A HN 0.148 nan 8.150 nan 0.000 0.512 432 V N 0.018 119.997 119.914 0.108 0.000 2.686 432 V HA 0.006 4.124 4.120 -0.003 0.000 0.295 432 V C 0.580 176.678 176.094 0.007 0.000 1.055 432 V CA -0.128 62.164 62.300 -0.012 0.000 1.050 432 V CB 0.634 32.306 31.823 -0.252 0.000 0.984 432 V HN 0.512 nan 8.190 nan 0.000 0.482 433 Y N 4.751 124.953 120.300 -0.164 0.000 2.994 433 Y HA 0.179 4.727 4.550 -0.003 0.000 0.393 433 Y C 1.744 177.560 175.900 -0.139 0.000 1.118 433 Y CA -0.602 57.329 58.100 -0.281 0.000 1.906 433 Y CB -1.279 36.955 38.460 -0.376 0.000 1.925 433 Y HN 0.767 nan 8.280 nan 0.000 0.446 434 H N -0.028 119.032 119.070 -0.018 0.000 2.304 434 H HA -0.360 4.194 4.556 -0.004 0.000 0.287 434 H C 2.362 177.503 175.328 -0.312 0.000 1.112 434 H CA 2.272 58.287 56.048 -0.056 0.000 1.200 434 H CB -0.033 29.775 29.762 0.077 0.000 1.349 434 H HN 0.463 nan 8.280 nan 0.000 0.477 435 R N 0.679 120.925 120.500 -0.424 0.000 2.196 435 R HA -0.293 4.045 4.340 -0.003 0.000 0.244 435 R C 2.485 178.430 176.300 -0.591 0.000 1.121 435 R CA 2.592 58.324 56.100 -0.614 0.000 0.930 435 R CB -0.382 29.451 30.300 -0.779 0.000 0.890 435 R HN 0.490 nan 8.270 nan 0.000 0.435 436 Q N -0.076 119.191 119.800 -0.890 0.000 2.224 436 Q HA -0.148 4.190 4.340 -0.003 0.000 0.203 436 Q C 2.046 177.912 176.000 -0.222 0.000 0.970 436 Q CA 1.186 56.747 55.803 -0.403 0.000 0.865 436 Q CB -0.043 28.602 28.738 -0.156 0.000 0.922 436 Q HN 0.350 nan 8.270 nan 0.000 0.445 437 L N 0.068 121.177 121.223 -0.190 0.000 1.993 437 L HA -0.067 4.271 4.340 -0.003 0.000 0.206 437 L C 1.998 178.914 176.870 0.076 0.000 1.074 437 L CA 1.777 56.597 54.840 -0.033 0.000 0.746 437 L CB -1.316 40.752 42.059 0.014 0.000 0.896 437 L HN 0.351 nan 8.230 nan 0.000 0.435 438 F N 1.189 121.108 119.950 -0.052 0.000 2.065 438 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 438 F C 2.344 178.105 175.800 -0.065 0.000 1.112 438 F CA 2.076 60.070 58.000 -0.009 0.000 1.212 438 F CB -0.790 38.182 39.000 -0.047 0.000 0.975 438 F HN 0.337 nan 8.300 nan 0.000 0.476 439 E N 0.297 120.304 120.200 -0.322 0.000 2.072 439 E HA -0.316 4.032 4.350 -0.003 0.000 0.218 439 E C 2.091 178.554 176.600 -0.229 0.000 1.051 439 E CA 2.230 58.422 56.400 -0.347 0.000 0.880 439 E CB -0.604 28.944 29.700 -0.253 0.000 0.783 439 E HN 0.580 nan 8.360 nan 0.000 0.473 440 E N 0.576 120.689 120.200 -0.144 0.000 2.114 440 E HA -0.236 4.112 4.350 -0.003 0.000 0.199 440 E C 2.372 178.917 176.600 -0.093 0.000 1.008 440 E CA 1.028 57.368 56.400 -0.101 0.000 0.810 440 E CB -0.336 29.320 29.700 -0.074 0.000 0.739 440 E HN 0.247 nan 8.360 nan 0.000 0.456 441 L N 0.673 121.850 121.223 -0.076 0.000 1.921 441 L HA -0.249 4.089 4.340 -0.003 0.000 0.219 441 L C 2.685 179.492 176.870 -0.105 0.000 1.081 441 L CA 1.595 56.377 54.840 -0.098 0.000 0.771 441 L CB -0.568 41.457 42.059 -0.058 0.000 0.888 441 L HN 0.068 nan 8.230 nan 0.000 0.433 442 R N -0.392 120.044 120.500 -0.108 0.000 2.189 442 R HA -0.320 4.018 4.340 -0.003 0.000 0.252 442 R C 2.378 178.606 176.300 -0.120 0.000 1.134 442 R CA 2.265 58.279 56.100 -0.144 0.000 0.954 442 R CB -0.719 29.379 30.300 -0.336 0.000 0.890 442 R HN 0.324 nan 8.270 nan 0.000 0.443 443 R N -0.071 120.350 120.500 -0.132 0.000 2.073 443 R HA -0.120 4.218 4.340 -0.003 0.000 0.234 443 R C 2.397 178.660 176.300 -0.061 0.000 1.134 443 R CA 1.657 57.700 56.100 -0.094 0.000 0.952 443 R CB -0.254 29.991 30.300 -0.093 0.000 0.850 443 R HN 0.340 nan 8.270 nan 0.000 0.433 444 A N 0.807 123.590 122.820 -0.062 0.000 1.872 444 A HA 0.192 4.510 4.320 -0.003 0.000 0.214 444 A C 1.069 178.641 177.584 -0.021 0.000 1.187 444 A CA 0.728 52.746 52.037 -0.032 0.000 0.614 444 A CB -0.563 18.421 19.000 -0.026 0.000 0.826 444 A HN 0.422 nan 8.150 nan 0.000 0.442 445 A N 1.505 124.282 122.820 -0.072 0.000 2.584 445 A HA 0.405 4.724 4.320 -0.003 0.000 0.239 445 A C -1.832 175.761 177.584 0.016 0.000 1.043 445 A CA -0.522 51.472 52.037 -0.073 0.000 0.756 445 A CB -0.543 18.334 19.000 -0.204 0.000 0.963 445 A HN 0.406 nan 8.150 nan 0.000 0.511 446 P HA 0.269 nan 4.420 nan 0.000 0.274 446 P C -0.016 177.330 177.300 0.077 0.000 1.256 446 P CA -0.379 62.766 63.100 0.075 0.000 0.795 446 P CB 0.401 32.159 31.700 0.097 0.000 1.038 447 L N 0.056 121.314 121.223 0.058 0.000 2.479 447 L HA 0.276 4.615 4.340 -0.003 0.000 0.270 447 L C 1.108 178.029 176.870 0.085 0.000 1.236 447 L CA 0.626 55.500 54.840 0.057 0.000 0.823 447 L CB 0.006 42.087 42.059 0.037 0.000 1.098 447 L HN 0.487 nan 8.230 nan 0.000 0.500 448 S N 0.061 115.814 115.700 0.088 0.000 2.550 448 S HA 0.460 4.928 4.470 -0.003 0.000 0.270 448 S C -0.308 174.341 174.600 0.081 0.000 1.145 448 S CA -0.797 57.465 58.200 0.102 0.000 0.852 448 S CB 1.837 65.129 63.200 0.154 0.000 1.119 448 S HN 0.654 nan 8.310 nan 0.000 0.465 449 R N 1.228 121.772 120.500 0.073 0.000 2.596 449 R HA 0.290 4.628 4.340 -0.003 0.000 0.369 449 R C -0.930 175.407 176.300 0.063 0.000 1.042 449 R CA -0.089 56.046 56.100 0.058 0.000 1.120 449 R CB 0.253 30.579 30.300 0.045 0.000 1.353 449 R HN 0.629 nan 8.270 nan 0.000 0.564 450 D N -0.174 120.274 120.400 0.079 0.000 2.373 450 D HA 0.195 4.833 4.640 -0.003 0.000 0.227 450 D C -1.801 174.556 176.300 0.095 0.000 1.091 450 D CA -2.509 51.539 54.000 0.081 0.000 0.840 450 D CB 1.819 42.666 40.800 0.078 0.000 1.060 450 D HN -0.137 nan 8.370 nan 0.000 0.502 451 P HA -0.169 nan 4.420 nan 0.000 0.219 451 P C 0.857 178.228 177.300 0.119 0.000 1.145 451 P CA 1.317 64.481 63.100 0.108 0.000 0.813 451 P CB 0.268 32.051 31.700 0.137 0.000 0.771 452 T N -1.531 113.095 114.554 0.120 0.000 2.852 452 T HA -0.058 4.290 4.350 -0.003 0.000 0.256 452 T C 1.606 176.392 174.700 0.143 0.000 1.038 452 T CA 0.862 63.036 62.100 0.124 0.000 1.141 452 T CB -0.478 68.453 68.868 0.105 0.000 0.869 452 T HN 0.274 nan 8.240 nan 0.000 0.439 453 E N 0.941 121.241 120.200 0.167 0.000 2.038 453 E HA -0.124 4.224 4.350 -0.003 0.000 0.195 453 E C 2.453 179.161 176.600 0.180 0.000 1.000 453 E CA 1.306 57.850 56.400 0.240 0.000 0.803 453 E CB -0.439 29.421 29.700 0.267 0.000 0.750 453 E HN 0.257 nan 8.360 nan 0.000 0.448 454 V N 1.645 121.636 119.914 0.128 0.000 2.324 454 V HA -0.311 3.807 4.120 -0.003 0.000 0.250 454 V C 2.448 178.577 176.094 0.058 0.000 1.060 454 V CA 2.384 64.732 62.300 0.080 0.000 1.042 454 V CB -1.295 30.571 31.823 0.072 0.000 0.650 454 V HN 0.364 nan 8.190 nan 0.000 0.450 455 T N 0.466 115.066 114.554 0.076 0.000 2.701 455 T HA -0.106 4.242 4.350 -0.003 0.000 0.263 455 T C 2.122 176.850 174.700 0.048 0.000 1.040 455 T CA 1.505 63.642 62.100 0.062 0.000 1.147 455 T CB -0.597 68.320 68.868 0.083 0.000 0.865 455 T HN 0.569 nan 8.240 nan 0.000 0.426 456 A N 1.589 124.457 122.820 0.081 0.000 1.851 456 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 456 A C 2.355 179.931 177.584 -0.013 0.000 1.195 456 A CA 1.646 53.733 52.037 0.084 0.000 0.622 456 A CB -1.093 18.020 19.000 0.188 0.000 0.831 456 A HN 0.513 nan 8.150 nan 0.000 0.444 457 I N -0.421 120.099 120.570 -0.084 0.000 2.248 457 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 457 I C 2.277 178.301 176.117 -0.156 0.000 1.107 457 I CA 1.801 62.892 61.300 -0.349 0.000 1.373 457 I CB -0.368 37.399 38.000 -0.389 0.000 1.055 457 I HN 0.333 nan 8.210 nan 0.000 0.418 458 G N -0.105 108.657 108.800 -0.063 0.000 2.434 458 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.214 458 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.214 458 G C 1.761 176.638 174.900 -0.037 0.000 1.202 458 G CA 0.737 45.821 45.100 -0.026 0.000 0.788 458 G HN 0.578 nan 8.290 nan 0.000 0.539 459 A N -0.069 122.729 122.820 -0.036 0.000 1.958 459 A HA -0.023 4.295 4.320 -0.003 0.000 0.221 459 A C 2.614 180.133 177.584 -0.108 0.000 1.178 459 A CA 2.119 54.126 52.037 -0.051 0.000 0.642 459 A CB -0.675 18.307 19.000 -0.030 0.000 0.816 459 A HN 0.296 nan 8.150 nan 0.000 0.453 460 V N -0.309 119.514 119.914 -0.151 0.000 2.270 460 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 460 V C 2.585 178.541 176.094 -0.231 0.000 1.043 460 V CA 2.359 64.488 62.300 -0.285 0.000 1.014 460 V CB -0.685 30.912 31.823 -0.377 0.000 0.645 460 V HN 0.741 nan 8.190 nan 0.000 0.447 461 E N 1.056 121.228 120.200 -0.047 0.000 2.070 461 E HA -0.254 4.094 4.350 -0.003 0.000 0.197 461 E C 2.076 178.736 176.600 0.100 0.000 1.004 461 E CA 2.025 58.531 56.400 0.178 0.000 0.805 461 E CB -0.589 29.231 29.700 0.199 0.000 0.744 461 E HN 0.505 nan 8.360 nan 0.000 0.451 462 A N 0.679 123.506 122.820 0.011 0.000 1.940 462 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 462 A C 2.461 180.019 177.584 -0.043 0.000 1.176 462 A CA 2.336 54.368 52.037 -0.007 0.000 0.631 462 A CB -1.085 17.901 19.000 -0.024 0.000 0.814 462 A HN 0.432 nan 8.150 nan 0.000 0.446 463 A N -1.348 121.391 122.820 -0.134 0.000 1.933 463 A HA -0.009 4.309 4.320 -0.003 0.000 0.218 463 A C 2.029 179.495 177.584 -0.197 0.000 1.175 463 A CA 1.373 53.278 52.037 -0.220 0.000 0.628 463 A CB -0.705 18.069 19.000 -0.377 0.000 0.814 463 A HN 0.518 nan 8.150 nan 0.000 0.444 464 F N -0.257 119.624 119.950 -0.115 0.000 2.113 464 F HA -0.155 4.370 4.527 -0.002 0.000 0.297 464 F C 2.384 178.160 175.800 -0.041 0.000 1.103 464 F CA 1.596 59.542 58.000 -0.090 0.000 1.248 464 F CB -0.036 38.919 39.000 -0.074 0.000 0.999 464 F HN 0.103 nan 8.300 nan 0.000 0.475 465 K N 0.713 121.213 120.400 0.166 0.000 2.089 465 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 465 K C 1.702 178.337 176.600 0.058 0.000 1.048 465 K CA 2.056 58.400 56.287 0.094 0.000 0.926 465 K CB -0.755 31.783 32.500 0.063 0.000 0.714 465 K HN 0.469 nan 8.250 nan 0.000 0.448 466 C N -2.963 116.355 119.300 0.029 0.000 2.974 466 C HA 0.450 4.908 4.460 -0.003 0.000 0.282 466 C C 0.557 175.547 174.990 0.000 0.000 1.292 466 C CA -0.713 58.311 59.018 0.011 0.000 1.710 466 C CB -1.766 25.971 27.740 -0.005 0.000 2.036 466 C HN 0.455 nan 8.230 nan 0.000 0.629 467 C N 2.036 121.338 119.300 0.003 0.000 4.350 467 C HA 0.024 4.482 4.460 -0.003 0.000 0.302 467 C C 1.399 176.357 174.990 -0.053 0.000 1.390 467 C CA 0.251 59.261 59.018 -0.015 0.000 2.016 467 C CB -3.213 24.534 27.740 0.012 0.000 1.271 467 C HN 1.134 nan 8.230 nan 0.000 0.760 468 A N 0.096 122.863 122.820 -0.088 0.000 2.555 468 A HA 0.440 4.758 4.320 -0.003 0.000 0.233 468 A C 1.304 178.824 177.584 -0.107 0.000 1.060 468 A CA 0.992 52.971 52.037 -0.097 0.000 0.759 468 A CB 0.292 19.214 19.000 -0.131 0.000 0.995 468 A HN 1.833 nan 8.150 nan 0.000 0.506 469 A N 1.558 124.328 122.820 -0.083 0.000 2.030 469 A HA 0.540 4.858 4.320 -0.003 0.000 0.215 469 A C 1.110 178.623 177.584 -0.118 0.000 1.164 469 A CA 1.618 53.606 52.037 -0.082 0.000 0.697 469 A CB -0.299 18.676 19.000 -0.043 0.000 0.827 469 A HN 2.383 nan 8.150 nan 0.000 0.457 470 A N -1.408 121.343 122.820 -0.114 0.000 2.586 470 A HA 0.671 4.989 4.320 -0.003 0.000 0.290 470 A C -1.448 176.073 177.584 -0.106 0.000 1.086 470 A CA -0.444 51.516 52.037 -0.129 0.000 0.665 470 A CB 0.511 19.450 19.000 -0.102 0.000 1.279 470 A HN 0.204 nan 8.150 nan 0.000 0.423 471 I N 1.184 121.698 120.570 -0.094 0.000 2.418 471 I HA 0.410 4.578 4.170 -0.003 0.000 0.287 471 I C -0.980 175.118 176.117 -0.032 0.000 1.008 471 I CA -0.350 60.911 61.300 -0.066 0.000 1.104 471 I CB 1.629 39.588 38.000 -0.068 0.000 1.264 471 I HN 0.487 nan 8.210 nan 0.000 0.438 472 I N 7.004 127.562 120.570 -0.020 0.000 2.359 472 I HA 0.435 4.603 4.170 -0.003 0.000 0.294 472 I C -0.701 175.420 176.117 0.006 0.000 0.987 472 I CA -0.783 60.516 61.300 -0.001 0.000 1.225 472 I CB 1.734 39.730 38.000 -0.008 0.000 1.366 472 I HN 0.167 nan 8.210 nan 0.000 0.466 473 V N 6.615 126.543 119.914 0.022 0.000 2.577 473 V HA 0.348 4.466 4.120 -0.003 0.000 0.303 473 V C -0.305 175.804 176.094 0.026 0.000 1.042 473 V CA -0.834 61.482 62.300 0.026 0.000 0.872 473 V CB 1.672 33.519 31.823 0.040 0.000 0.998 473 V HN 0.354 nan 8.190 nan 0.000 0.423 474 L N 3.532 124.763 121.223 0.012 0.000 2.360 474 L HA 0.619 4.958 4.340 -0.003 0.000 0.276 474 L C 0.526 177.418 176.870 0.036 0.000 1.121 474 L CA 1.091 55.937 54.840 0.009 0.000 0.845 474 L CB 0.955 43.001 42.059 -0.021 0.000 1.143 474 L HN 0.905 nan 8.230 nan 0.000 0.452 475 T N 1.204 115.783 114.554 0.042 0.000 2.993 475 T HA 0.361 4.709 4.350 -0.003 0.000 0.312 475 T C 0.781 175.510 174.700 0.048 0.000 1.115 475 T CA -0.321 61.807 62.100 0.048 0.000 1.027 475 T CB 1.170 70.064 68.868 0.043 0.000 1.116 475 T HN 0.684 nan 8.240 nan 0.000 0.464 476 T N 1.970 116.552 114.554 0.047 0.000 2.901 476 T HA 0.024 4.372 4.350 -0.003 0.000 0.252 476 T C 1.983 176.700 174.700 0.030 0.000 1.035 476 T CA 1.654 63.779 62.100 0.043 0.000 1.142 476 T CB -0.182 68.712 68.868 0.043 0.000 0.869 476 T HN 0.826 nan 8.240 nan 0.000 0.442 477 T N -1.871 112.694 114.554 0.019 0.000 3.014 477 T HA 0.462 4.810 4.350 -0.003 0.000 0.250 477 T C 1.809 176.514 174.700 0.008 0.000 1.060 477 T CA 0.867 62.972 62.100 0.009 0.000 1.040 477 T CB 0.333 69.199 68.868 -0.004 0.000 0.971 477 T HN 0.505 nan 8.240 nan 0.000 0.497 478 G N 1.937 110.745 108.800 0.014 0.000 2.213 478 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.236 478 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.236 478 G C 0.919 175.824 174.900 0.009 0.000 0.991 478 G CA 0.698 45.805 45.100 0.012 0.000 0.629 478 G HN 0.666 nan 8.290 nan 0.000 0.517 479 R N 1.213 121.715 120.500 0.004 0.000 2.133 479 R HA -0.137 4.201 4.340 -0.003 0.000 0.245 479 R C 2.614 178.926 176.300 0.020 0.000 1.137 479 R CA 2.970 59.069 56.100 -0.002 0.000 0.947 479 R CB -0.585 29.709 30.300 -0.010 0.000 0.865 479 R HN 0.426 nan 8.270 nan 0.000 0.437 480 S N 0.072 115.794 115.700 0.037 0.000 2.402 480 S HA -0.053 4.415 4.470 -0.003 0.000 0.229 480 S C 1.949 176.588 174.600 0.065 0.000 1.021 480 S CA 0.823 59.059 58.200 0.061 0.000 0.974 480 S CB -0.165 63.075 63.200 0.066 0.000 0.800 480 S HN 0.588 nan 8.310 nan 0.000 0.484 481 A N 1.671 124.520 122.820 0.049 0.000 1.883 481 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 481 A C 2.118 179.738 177.584 0.060 0.000 1.186 481 A CA 1.744 53.812 52.037 0.052 0.000 0.624 481 A CB -0.800 18.222 19.000 0.037 0.000 0.822 481 A HN 0.535 nan 8.150 nan 0.000 0.444 482 Q N -0.511 119.313 119.800 0.041 0.000 2.181 482 Q HA -0.101 4.237 4.340 -0.003 0.000 0.205 482 Q C 1.732 177.784 176.000 0.087 0.000 0.980 482 Q CA 1.246 57.069 55.803 0.033 0.000 0.862 482 Q CB -0.189 28.539 28.738 -0.016 0.000 0.905 482 Q HN 0.698 nan 8.270 nan 0.000 0.429 483 L N 0.248 121.545 121.223 0.123 0.000 2.492 483 L HA -0.057 4.281 4.340 -0.003 0.000 0.223 483 L C 1.968 179.035 176.870 0.328 0.000 1.132 483 L CA 0.088 55.071 54.840 0.238 0.000 0.850 483 L CB -0.056 42.135 42.059 0.219 0.000 0.966 483 L HN 0.295 nan 8.230 nan 0.000 0.454 484 L N -0.508 120.845 121.223 0.217 0.000 2.131 484 L HA -0.110 4.229 4.340 -0.003 0.000 0.206 484 L C 2.577 179.575 176.870 0.215 0.000 1.087 484 L CA 1.320 56.280 54.840 0.200 0.000 0.767 484 L CB -0.183 41.937 42.059 0.100 0.000 0.917 484 L HN 0.300 nan 8.230 nan 0.000 0.441 485 S N -2.035 113.772 115.700 0.178 0.000 2.593 485 S HA -0.123 4.345 4.470 -0.003 0.000 0.217 485 S C 1.539 176.263 174.600 0.207 0.000 0.966 485 S CA -0.448 57.843 58.200 0.153 0.000 0.914 485 S CB -0.475 62.786 63.200 0.103 0.000 0.776 485 S HN 0.507 nan 8.310 nan 0.000 0.523 486 W N 2.330 123.604 121.300 -0.044 0.000 2.392 486 W HA 0.077 4.737 4.660 0.000 0.000 0.279 486 W C 0.789 177.120 176.519 -0.315 0.000 1.225 486 W CA 0.199 57.421 57.345 -0.205 0.000 1.233 486 W CB -0.699 28.556 29.460 -0.340 0.000 1.122 486 W HN 0.444 nan 8.180 nan 0.000 0.561 487 Y N 0.471 120.868 120.300 0.161 0.000 2.500 487 Y HA 0.183 4.732 4.550 -0.002 0.000 0.270 487 Y C 0.941 176.877 175.900 0.060 0.000 1.134 487 Y CA 0.722 58.844 58.100 0.037 0.000 1.293 487 Y CB -0.085 38.354 38.460 -0.035 0.000 1.063 487 Y HN -0.390 nan 8.280 nan 0.000 0.534 488 R N -0.640 119.962 120.500 0.171 0.000 3.076 488 R HA -0.129 4.210 4.340 -0.003 0.000 0.261 488 R C -3.005 173.340 176.300 0.075 0.000 0.930 488 R CA 0.000 56.203 56.100 0.171 0.000 0.649 488 R CB -2.142 28.308 30.300 0.251 0.000 1.350 488 R HN 0.269 nan 8.270 nan 0.000 0.453 489 P HA 0.039 nan 4.420 nan 0.000 0.280 489 P C 0.768 177.834 177.300 -0.389 0.000 1.278 489 P CA -0.134 62.702 63.100 -0.440 0.000 0.787 489 P CB 0.464 31.957 31.700 -0.345 0.000 1.163 490 R N -0.617 119.521 120.500 -0.605 0.000 2.342 490 R HA 0.359 4.697 4.340 -0.003 0.000 0.204 490 R C 0.498 176.657 176.300 -0.235 0.000 0.882 490 R CA 0.062 55.955 56.100 -0.345 0.000 1.041 490 R CB -0.017 30.021 30.300 -0.438 0.000 1.188 490 R HN 0.430 nan 8.270 nan 0.000 0.598 491 A N 1.576 124.200 122.820 -0.326 0.000 2.386 491 A HA 0.570 4.888 4.320 -0.003 0.000 0.248 491 A C 0.013 177.473 177.584 -0.206 0.000 1.082 491 A CA 0.085 51.976 52.037 -0.244 0.000 0.789 491 A CB 0.375 19.224 19.000 -0.253 0.000 1.025 491 A HN 0.500 nan 8.150 nan 0.000 0.490 492 A N 0.909 123.576 122.820 -0.255 0.000 2.388 492 A HA 0.511 4.830 4.320 -0.003 0.000 0.257 492 A C -0.111 177.377 177.584 -0.161 0.000 1.095 492 A CA -0.304 51.553 52.037 -0.300 0.000 0.791 492 A CB 0.167 18.674 19.000 -0.822 0.000 1.029 492 A HN 1.071 nan 8.150 nan 0.000 0.489 493 V N 4.714 124.644 119.914 0.026 0.000 2.304 493 V HA 0.170 4.288 4.120 -0.003 0.000 0.262 493 V C -0.049 176.127 176.094 0.136 0.000 1.061 493 V CA 0.118 62.455 62.300 0.062 0.000 0.872 493 V CB -0.111 31.767 31.823 0.091 0.000 1.077 493 V HN 0.647 nan 8.190 nan 0.000 0.480 494 I N 4.377 124.985 120.570 0.065 0.000 2.337 494 I HA 0.506 4.674 4.170 -0.003 0.000 0.291 494 I C 0.673 176.852 176.117 0.104 0.000 1.046 494 I CA -0.021 61.348 61.300 0.115 0.000 1.324 494 I CB 1.190 39.236 38.000 0.076 0.000 1.409 494 I HN 0.583 nan 8.210 nan 0.000 0.494 495 A N 7.322 130.219 122.820 0.128 0.000 2.273 495 A HA 0.611 4.929 4.320 -0.003 0.000 0.320 495 A C -0.374 177.280 177.584 0.116 0.000 1.358 495 A CA -0.488 51.606 52.037 0.096 0.000 0.910 495 A CB 0.526 19.569 19.000 0.070 0.000 1.159 495 A HN 0.483 nan 8.150 nan 0.000 0.526 496 V N 2.722 122.699 119.914 0.105 0.000 2.406 496 V HA 0.659 4.778 4.120 -0.003 0.000 0.272 496 V C 0.593 176.740 176.094 0.088 0.000 1.043 496 V CA 0.036 62.417 62.300 0.135 0.000 0.915 496 V CB 0.804 32.691 31.823 0.107 0.000 0.988 496 V HN 0.952 nan 8.190 nan 0.000 0.466 497 T N 3.986 118.614 114.554 0.122 0.000 2.868 497 T HA 0.459 4.808 4.350 -0.003 0.000 0.306 497 T C 0.416 175.189 174.700 0.121 0.000 1.224 497 T CA -0.658 61.500 62.100 0.097 0.000 1.012 497 T CB 2.007 70.923 68.868 0.080 0.000 1.221 497 T HN 0.596 nan 8.240 nan 0.000 0.499 498 R N 0.831 121.388 120.500 0.096 0.000 2.312 498 R HA 0.232 4.570 4.340 -0.003 0.000 0.205 498 R C 0.771 177.100 176.300 0.048 0.000 0.904 498 R CA 0.019 56.166 56.100 0.078 0.000 1.052 498 R CB 0.355 30.697 30.300 0.070 0.000 1.014 498 R HN 0.451 nan 8.270 nan 0.000 0.503 499 S N 0.934 116.666 115.700 0.052 0.000 3.869 499 S HA 0.231 4.700 4.470 -0.003 0.000 0.241 499 S C 1.381 176.013 174.600 0.053 0.000 1.363 499 S CA -0.130 58.095 58.200 0.041 0.000 0.894 499 S CB 0.419 63.639 63.200 0.034 0.000 1.519 499 S HN 0.383 nan 8.310 nan 0.000 0.470 500 A N 3.279 126.134 122.820 0.059 0.000 2.030 500 A HA -0.346 3.972 4.320 -0.003 0.000 0.226 500 A C 2.039 179.674 177.584 0.086 0.000 1.282 500 A CA 2.624 54.716 52.037 0.092 0.000 0.691 500 A CB -1.052 17.997 19.000 0.082 0.000 0.829 500 A HN 0.815 nan 8.150 nan 0.000 0.497 501 Q N -1.025 118.808 119.800 0.055 0.000 1.990 501 Q HA 0.026 4.365 4.340 -0.003 0.000 0.200 501 Q C 2.239 178.260 176.000 0.034 0.000 0.980 501 Q CA 2.070 57.898 55.803 0.042 0.000 0.832 501 Q CB -0.483 28.270 28.738 0.025 0.000 0.897 501 Q HN 0.624 nan 8.270 nan 0.000 0.427 502 A N 0.952 123.790 122.820 0.029 0.000 1.892 502 A HA -0.174 4.145 4.320 -0.003 0.000 0.218 502 A C 2.364 179.957 177.584 0.016 0.000 1.188 502 A CA 2.003 54.051 52.037 0.018 0.000 0.631 502 A CB -1.474 17.538 19.000 0.020 0.000 0.822 502 A HN 0.629 nan 8.150 nan 0.000 0.447 503 A N -1.150 121.693 122.820 0.039 0.000 2.194 503 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 503 A C 2.208 179.790 177.584 -0.005 0.000 1.162 503 A CA 1.685 53.744 52.037 0.037 0.000 0.674 503 A CB -0.411 18.653 19.000 0.106 0.000 0.789 503 A HN 0.589 nan 8.150 nan 0.000 0.470 504 R N -1.828 118.688 120.500 0.028 0.000 2.103 504 R HA 0.055 4.393 4.340 -0.003 0.000 0.212 504 R C 2.235 178.561 176.300 0.043 0.000 1.107 504 R CA 0.791 56.930 56.100 0.064 0.000 1.025 504 R CB -0.278 30.077 30.300 0.091 0.000 0.929 504 R HN 0.605 nan 8.270 nan 0.000 0.456 505 Q N 0.495 120.306 119.800 0.018 0.000 2.297 505 Q HA -0.101 4.237 4.340 -0.003 0.000 0.208 505 Q C 1.732 177.726 176.000 -0.009 0.000 0.981 505 Q CA 0.944 56.752 55.803 0.009 0.000 0.876 505 Q CB 0.063 28.799 28.738 -0.003 0.000 0.921 505 Q HN 0.069 nan 8.270 nan 0.000 0.446 506 V N 0.630 120.508 119.914 -0.061 0.000 3.383 506 V HA -0.174 3.944 4.120 -0.003 0.000 0.272 506 V C 1.386 177.379 176.094 -0.168 0.000 1.181 506 V CA 1.065 63.303 62.300 -0.103 0.000 1.171 506 V CB -0.554 31.193 31.823 -0.127 0.000 0.800 506 V HN 0.445 nan 8.190 nan 0.000 0.515 507 H N -1.109 117.946 119.070 -0.025 0.000 2.529 507 H HA 0.055 4.609 4.556 -0.003 0.000 0.277 507 H C 1.854 177.165 175.328 -0.029 0.000 0.999 507 H CA 0.694 56.713 56.048 -0.047 0.000 1.256 507 H CB 0.282 30.023 29.762 -0.037 0.000 1.402 507 H HN 0.282 nan 8.280 nan 0.000 0.566 508 L N 0.018 121.298 121.223 0.095 0.000 2.549 508 L HA -0.078 4.260 4.340 -0.003 0.000 0.230 508 L C 0.552 177.446 176.870 0.040 0.000 1.162 508 L CA 0.485 55.370 54.840 0.075 0.000 0.834 508 L CB -0.704 41.392 42.059 0.062 0.000 0.947 508 L HN 0.161 nan 8.230 nan 0.000 0.452 509 C N -0.385 118.922 119.300 0.012 0.000 2.345 509 C HA 0.427 4.885 4.460 -0.003 0.000 0.323 509 C C 0.992 175.976 174.990 -0.008 0.000 1.276 509 C CA -1.499 57.521 59.018 0.003 0.000 1.543 509 C CB 1.313 29.050 27.740 -0.005 0.000 2.211 509 C HN 0.299 nan 8.230 nan 0.000 0.493 510 R N 1.795 122.306 120.500 0.018 0.000 2.537 510 R HA 0.321 4.660 4.340 -0.003 0.000 0.281 510 R C 1.332 177.635 176.300 0.005 0.000 0.988 510 R CA 1.779 57.889 56.100 0.018 0.000 1.077 510 R CB -0.012 30.323 30.300 0.057 0.000 0.932 510 R HN 1.238 nan 8.270 nan 0.000 0.409 511 G N 2.602 111.373 108.800 -0.048 0.000 2.258 511 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.274 511 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.274 511 G C -0.229 174.739 174.900 0.114 0.000 1.021 511 G CA 0.353 45.481 45.100 0.046 0.000 0.798 511 G HN 0.469 nan 8.290 nan 0.000 0.507 512 V N 0.341 120.182 119.914 -0.123 0.000 2.394 512 V HA 0.669 4.787 4.120 -0.003 0.000 0.282 512 V C -0.241 175.749 176.094 -0.172 0.000 1.031 512 V CA -0.618 61.684 62.300 0.005 0.000 0.881 512 V CB 1.196 32.996 31.823 -0.038 0.000 0.982 512 V HN 0.206 nan 8.190 nan 0.000 0.451 513 F N 6.770 126.706 119.950 -0.023 0.000 2.359 513 F HA 0.453 4.978 4.527 -0.003 0.000 0.369 513 F C -1.944 173.875 175.800 0.032 0.000 1.084 513 F CA -3.005 55.011 58.000 0.027 0.000 1.096 513 F CB 1.275 40.337 39.000 0.102 0.000 1.335 513 F HN 0.314 nan 8.300 nan 0.000 0.457 514 P HA 0.227 nan 4.420 nan 0.000 0.271 514 P C -0.851 176.560 177.300 0.184 0.000 1.218 514 P CA -0.052 63.091 63.100 0.071 0.000 0.780 514 P CB 1.640 33.304 31.700 -0.060 0.000 0.901 515 L N 2.494 123.850 121.223 0.223 0.000 2.406 515 L HA 0.375 4.713 4.340 -0.003 0.000 0.272 515 L C -0.105 176.983 176.870 0.363 0.000 0.980 515 L CA -1.179 53.852 54.840 0.318 0.000 0.831 515 L CB 1.952 44.204 42.059 0.321 0.000 1.253 515 L HN 0.229 nan 8.230 nan 0.000 0.406 516 L N 3.600 125.044 121.223 0.369 0.000 2.281 516 L HA 0.343 4.681 4.340 -0.003 0.000 0.285 516 L C -0.929 176.064 176.870 0.205 0.000 1.074 516 L CA 0.124 55.113 54.840 0.247 0.000 0.817 516 L CB 0.549 42.715 42.059 0.179 0.000 1.168 516 L HN 0.385 nan 8.230 nan 0.000 0.434 517 Y N 5.346 125.608 120.300 -0.064 0.000 2.367 517 Y HA 0.420 4.968 4.550 -0.003 0.000 0.342 517 Y C 0.982 176.730 175.900 -0.254 0.000 0.979 517 Y CA -0.289 57.611 58.100 -0.333 0.000 1.161 517 Y CB 0.902 39.156 38.460 -0.343 0.000 1.155 517 Y HN 0.746 nan 8.280 nan 0.000 0.503 518 R N 1.766 121.826 120.500 -0.733 0.000 2.074 518 R HA 0.035 4.374 4.340 -0.003 0.000 0.218 518 R C -0.075 175.853 176.300 -0.620 0.000 1.137 518 R CA 0.125 55.910 56.100 -0.525 0.000 0.998 518 R CB -0.120 29.952 30.300 -0.379 0.000 0.895 518 R HN 0.601 nan 8.270 nan 0.000 0.442 519 E N 2.854 122.510 120.200 -0.906 0.000 3.048 519 E HA -0.094 4.254 4.350 -0.003 0.000 0.280 519 E C -2.187 174.221 176.600 -0.319 0.000 0.905 519 E CA -0.265 55.781 56.400 -0.589 0.000 0.977 519 E CB -0.430 28.910 29.700 -0.599 0.000 0.954 519 E HN 0.134 nan 8.360 nan 0.000 0.500 520 P HA 0.204 nan 4.420 nan 0.000 0.275 520 P C -2.393 174.890 177.300 -0.027 0.000 1.228 520 P CA -1.350 61.699 63.100 -0.084 0.000 0.786 520 P CB -0.215 31.447 31.700 -0.064 0.000 0.927 521 P HA 0.029 nan 4.420 nan 0.000 0.265 521 P C 0.222 177.547 177.300 0.042 0.000 1.193 521 P CA 0.341 63.473 63.100 0.053 0.000 0.765 521 P CB 0.313 32.052 31.700 0.065 0.000 0.823 522 E N 1.335 121.564 120.200 0.049 0.000 2.435 522 E HA 0.021 4.369 4.350 -0.003 0.000 0.256 522 E C 1.425 178.054 176.600 0.048 0.000 1.245 522 E CA 0.109 56.532 56.400 0.038 0.000 0.989 522 E CB 0.152 29.870 29.700 0.029 0.000 0.983 522 E HN 0.434 nan 8.360 nan 0.000 0.480 523 A N 1.040 123.884 122.820 0.040 0.000 1.898 523 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 523 A C 1.228 178.853 177.584 0.069 0.000 1.181 523 A CA 0.898 52.962 52.037 0.045 0.000 0.620 523 A CB -0.147 18.872 19.000 0.032 0.000 0.819 523 A HN 0.478 nan 8.150 nan 0.000 0.442 524 I N -1.535 119.077 120.570 0.071 0.000 2.307 524 I HA 0.133 4.301 4.170 -0.003 0.000 0.289 524 I C 0.768 176.967 176.117 0.135 0.000 1.021 524 I CA -0.680 60.679 61.300 0.098 0.000 1.224 524 I CB 1.307 39.346 38.000 0.064 0.000 1.376 524 I HN 0.556 nan 8.210 nan 0.000 0.470 525 W N 6.081 127.373 121.300 -0.013 0.000 2.290 525 W HA -0.395 4.263 4.660 -0.004 0.000 0.328 525 W C 2.314 178.824 176.519 -0.014 0.000 1.272 525 W CA 2.758 60.091 57.345 -0.020 0.000 1.262 525 W CB -0.260 29.179 29.460 -0.034 0.000 1.151 525 W HN 0.641 nan 8.180 nan 0.000 0.473 526 A N 0.242 123.078 122.820 0.026 0.000 1.894 526 A HA -0.359 3.959 4.320 -0.003 0.000 0.220 526 A C 1.770 179.253 177.584 -0.167 0.000 1.237 526 A CA 2.741 54.706 52.037 -0.121 0.000 0.660 526 A CB -1.387 17.619 19.000 0.011 0.000 0.835 526 A HN 0.432 nan 8.150 nan 0.000 0.461 527 D N -0.908 119.444 120.400 -0.080 0.000 2.218 527 D HA -0.099 4.539 4.640 -0.003 0.000 0.204 527 D C 1.542 177.782 176.300 -0.100 0.000 0.976 527 D CA 1.528 55.487 54.000 -0.069 0.000 0.853 527 D CB -0.456 40.332 40.800 -0.021 0.000 0.939 527 D HN 0.660 nan 8.370 nan 0.000 0.481 528 D N -0.020 120.298 120.400 -0.136 0.000 2.091 528 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 528 D C 2.125 178.277 176.300 -0.248 0.000 0.980 528 D CA 0.738 54.655 54.000 -0.139 0.000 0.831 528 D CB 0.205 40.940 40.800 -0.108 0.000 0.987 528 D HN -0.128 nan 8.370 nan 0.000 0.460 529 V N 1.067 120.732 119.914 -0.416 0.000 2.250 529 V HA -0.285 3.833 4.120 -0.003 0.000 0.250 529 V C 1.868 177.794 176.094 -0.281 0.000 1.060 529 V CA 2.183 64.216 62.300 -0.447 0.000 1.030 529 V CB -0.627 30.798 31.823 -0.663 0.000 0.643 529 V HN 0.276 nan 8.190 nan 0.000 0.445 530 D N -0.381 119.888 120.400 -0.219 0.000 2.144 530 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 530 D C 2.401 178.638 176.300 -0.105 0.000 0.984 530 D CA 1.106 55.023 54.000 -0.137 0.000 0.834 530 D CB -0.311 40.429 40.800 -0.098 0.000 0.955 530 D HN 0.425 nan 8.370 nan 0.000 0.465 531 R N 0.383 120.821 120.500 -0.103 0.000 2.115 531 R HA 0.023 4.361 4.340 -0.003 0.000 0.230 531 R C 2.355 178.557 176.300 -0.164 0.000 1.111 531 R CA 0.648 56.713 56.100 -0.059 0.000 0.976 531 R CB -0.002 30.308 30.300 0.016 0.000 0.870 531 R HN 0.182 nan 8.270 nan 0.000 0.445 532 R N 0.183 120.477 120.500 -0.344 0.000 2.062 532 R HA -0.059 4.279 4.340 -0.003 0.000 0.229 532 R C 2.358 178.555 176.300 -0.173 0.000 1.128 532 R CA 1.113 56.905 56.100 -0.513 0.000 0.960 532 R CB -0.488 29.485 30.300 -0.545 0.000 0.855 532 R HN 0.014 nan 8.270 nan 0.000 0.432 533 V N 1.363 121.198 119.914 -0.131 0.000 2.215 533 V HA -0.339 3.779 4.120 -0.003 0.000 0.249 533 V C 2.274 178.357 176.094 -0.019 0.000 1.054 533 V CA 2.049 64.311 62.300 -0.064 0.000 1.012 533 V CB -0.507 31.273 31.823 -0.072 0.000 0.639 533 V HN 0.286 nan 8.190 nan 0.000 0.448 534 Q N -1.124 118.668 119.800 -0.013 0.000 2.152 534 Q HA -0.241 4.097 4.340 -0.003 0.000 0.206 534 Q C 1.865 177.897 176.000 0.053 0.000 0.985 534 Q CA 2.187 57.998 55.803 0.012 0.000 0.863 534 Q CB -0.686 28.063 28.738 0.018 0.000 0.904 534 Q HN 0.664 nan 8.270 nan 0.000 0.422 535 F N 0.051 119.964 119.950 -0.062 0.000 2.063 535 F HA -0.244 4.281 4.527 -0.003 0.000 0.298 535 F C 1.973 177.768 175.800 -0.009 0.000 1.109 535 F CA 2.075 60.065 58.000 -0.017 0.000 1.212 535 F CB -0.908 38.060 39.000 -0.053 0.000 0.973 535 F HN 0.136 nan 8.300 nan 0.000 0.480 536 G N 0.713 109.484 108.800 -0.048 0.000 2.491 536 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.218 536 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.218 536 G C 1.853 176.673 174.900 -0.133 0.000 1.180 536 G CA 1.373 46.403 45.100 -0.117 0.000 0.774 536 G HN 0.496 nan 8.290 nan 0.000 0.562 537 I N 0.538 121.059 120.570 -0.081 0.000 2.118 537 I HA -0.225 3.943 4.170 -0.003 0.000 0.241 537 I C 2.814 178.868 176.117 -0.105 0.000 1.070 537 I CA 1.637 62.895 61.300 -0.071 0.000 1.327 537 I CB -0.448 37.526 38.000 -0.043 0.000 1.034 537 I HN 0.297 nan 8.210 nan 0.000 0.405 538 E N 0.862 120.991 120.200 -0.119 0.000 2.021 538 E HA -0.229 4.119 4.350 -0.003 0.000 0.200 538 E C 2.277 178.756 176.600 -0.202 0.000 1.015 538 E CA 2.136 58.459 56.400 -0.130 0.000 0.824 538 E CB -0.193 29.449 29.700 -0.097 0.000 0.762 538 E HN 0.462 nan 8.360 nan 0.000 0.454 539 S N 0.572 116.072 115.700 -0.334 0.000 2.380 539 S HA -0.230 4.238 4.470 -0.003 0.000 0.229 539 S C 2.095 176.521 174.600 -0.291 0.000 1.043 539 S CA 1.245 59.231 58.200 -0.355 0.000 1.038 539 S CB -0.939 61.965 63.200 -0.492 0.000 0.872 539 S HN 0.495 nan 8.310 nan 0.000 0.456 540 G N 1.826 110.494 108.800 -0.221 0.000 2.433 540 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.216 540 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.216 540 G C 1.415 176.189 174.900 -0.209 0.000 1.186 540 G CA 1.030 46.020 45.100 -0.183 0.000 0.779 540 G HN 0.449 nan 8.290 nan 0.000 0.543 541 K N -0.217 120.099 120.400 -0.140 0.000 1.987 541 K HA -0.026 4.292 4.320 -0.003 0.000 0.216 541 K C 2.407 178.911 176.600 -0.160 0.000 1.051 541 K CA 1.238 57.454 56.287 -0.117 0.000 0.942 541 K CB -0.585 31.866 32.500 -0.082 0.000 0.722 541 K HN 0.178 nan 8.250 nan 0.000 0.444 542 L N 1.359 122.482 121.223 -0.167 0.000 1.991 542 L HA -0.285 4.053 4.340 -0.003 0.000 0.221 542 L C 1.732 178.477 176.870 -0.208 0.000 1.079 542 L CA 1.994 56.739 54.840 -0.158 0.000 0.778 542 L CB -0.346 41.629 42.059 -0.139 0.000 0.893 542 L HN 0.309 nan 8.230 nan 0.000 0.437 543 R N -0.469 119.825 120.500 -0.344 0.000 2.335 543 R HA 0.199 4.538 4.340 -0.003 0.000 0.223 543 R C 1.087 177.094 176.300 -0.489 0.000 0.940 543 R CA 0.596 56.432 56.100 -0.440 0.000 1.086 543 R CB -0.245 29.680 30.300 -0.625 0.000 1.073 543 R HN 0.545 nan 8.270 nan 0.000 0.504 544 G N 0.870 109.472 108.800 -0.330 0.000 2.137 544 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.237 544 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.237 544 G C 0.410 175.305 174.900 -0.008 0.000 1.002 544 G CA -0.079 44.934 45.100 -0.146 0.000 0.702 544 G HN 0.496 nan 8.290 nan 0.000 0.515 545 F N -0.314 119.575 119.950 -0.101 0.000 2.512 545 F HA 0.348 4.874 4.527 -0.003 0.000 0.296 545 F C 1.372 177.109 175.800 -0.106 0.000 1.110 545 F CA 0.432 58.351 58.000 -0.134 0.000 1.446 545 F CB 0.145 39.019 39.000 -0.210 0.000 1.092 545 F HN 0.243 nan 8.300 nan 0.000 0.554 546 L N -1.401 119.865 121.223 0.071 0.000 2.472 546 L HA 0.693 5.031 4.340 -0.003 0.000 0.260 546 L C -0.887 175.979 176.870 -0.006 0.000 0.963 546 L CA -1.193 53.661 54.840 0.024 0.000 0.829 546 L CB 1.737 43.803 42.059 0.012 0.000 1.348 546 L HN -0.317 nan 8.230 nan 0.000 0.408 547 R N 0.825 121.322 120.500 -0.005 0.000 2.854 547 R HA 0.692 5.030 4.340 -0.003 0.000 0.271 547 R C -0.777 175.516 176.300 -0.011 0.000 0.994 547 R CA -1.057 55.037 56.100 -0.010 0.000 0.945 547 R CB 2.479 32.777 30.300 -0.004 0.000 1.194 547 R HN 0.585 nan 8.270 nan 0.000 0.476 548 V N 0.365 120.272 119.914 -0.012 0.000 2.928 548 V HA 0.205 4.323 4.120 -0.003 0.000 0.307 548 V C 1.630 177.719 176.094 -0.007 0.000 1.105 548 V CA 1.009 63.303 62.300 -0.010 0.000 1.223 548 V CB 0.172 31.989 31.823 -0.009 0.000 0.930 548 V HN 1.075 nan 8.190 nan 0.000 0.499 549 G N 2.226 111.021 108.800 -0.007 0.000 2.336 549 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.233 549 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.233 549 G C -0.044 174.852 174.900 -0.007 0.000 1.053 549 G CA 0.197 45.294 45.100 -0.006 0.000 0.625 549 G HN 0.827 nan 8.290 nan 0.000 0.511 550 D N 0.880 121.275 120.400 -0.008 0.000 2.474 550 D HA 0.409 5.047 4.640 -0.003 0.000 0.232 550 D C 1.106 177.396 176.300 -0.015 0.000 1.177 550 D CA 0.348 54.341 54.000 -0.012 0.000 0.876 550 D CB 0.476 41.268 40.800 -0.014 0.000 1.208 550 D HN 0.414 nan 8.370 nan 0.000 0.464 551 L N 0.807 122.018 121.223 -0.020 0.000 2.387 551 L HA 0.651 4.989 4.340 -0.003 0.000 0.266 551 L C -0.163 176.687 176.870 -0.032 0.000 1.059 551 L CA -0.828 53.998 54.840 -0.023 0.000 0.801 551 L CB 1.564 43.610 42.059 -0.022 0.000 1.223 551 L HN 0.087 nan 8.230 nan 0.000 0.456 552 V N 2.047 121.941 119.914 -0.033 0.000 3.087 552 V HA 0.475 4.593 4.120 -0.003 0.000 0.306 552 V C -0.992 175.078 176.094 -0.040 0.000 1.187 552 V CA -0.611 61.665 62.300 -0.041 0.000 0.999 552 V CB 2.795 34.598 31.823 -0.034 0.000 1.049 552 V HN 0.365 nan 8.190 nan 0.000 0.431 553 I N 4.286 124.827 120.570 -0.049 0.000 2.460 553 I HA 0.634 4.802 4.170 -0.003 0.000 0.298 553 I C -0.385 175.713 176.117 -0.032 0.000 0.989 553 I CA -0.680 60.595 61.300 -0.042 0.000 1.173 553 I CB 1.673 39.638 38.000 -0.058 0.000 1.338 553 I HN 0.242 nan 8.210 nan 0.000 0.456 554 V N 5.986 125.887 119.914 -0.021 0.000 2.577 554 V HA 0.501 4.619 4.120 -0.003 0.000 0.303 554 V C -0.235 175.857 176.094 -0.003 0.000 1.042 554 V CA -0.685 61.606 62.300 -0.016 0.000 0.872 554 V CB 2.595 34.406 31.823 -0.020 0.000 0.998 554 V HN 0.457 nan 8.190 nan 0.000 0.423 555 V N 4.343 124.260 119.914 0.006 0.000 2.555 555 V HA 0.895 5.013 4.120 -0.003 0.000 0.302 555 V C 0.237 176.351 176.094 0.033 0.000 1.038 555 V CA -0.078 62.239 62.300 0.027 0.000 0.887 555 V CB 2.004 33.849 31.823 0.036 0.000 0.991 555 V HN 1.128 nan 8.190 nan 0.000 0.434 556 T N 1.143 115.731 114.554 0.057 0.000 2.626 556 T HA 0.810 5.158 4.350 -0.003 0.000 0.299 556 T C -0.151 174.630 174.700 0.135 0.000 1.181 556 T CA -0.227 61.909 62.100 0.060 0.000 1.053 556 T CB 1.521 70.392 68.868 0.006 0.000 1.566 556 T HN 0.991 nan 8.240 nan 0.000 0.486 557 G N -0.822 108.083 108.800 0.176 0.000 2.630 557 G HA2 0.538 4.497 3.960 -0.003 0.000 0.296 557 G HA3 0.538 4.497 3.960 -0.003 0.000 0.296 557 G C -0.092 175.055 174.900 0.410 0.000 1.285 557 G CA -0.720 44.551 45.100 0.285 0.000 0.958 557 G HN 0.963 nan 8.290 nan 0.000 0.479 558 W N 0.235 121.689 121.300 0.257 0.000 3.278 558 W HA 0.400 5.058 4.660 -0.003 0.000 0.308 558 W C 0.075 176.626 176.519 0.053 0.000 1.253 558 W CA -0.298 57.168 57.345 0.201 0.000 1.759 558 W CB -0.370 29.137 29.460 0.078 0.000 1.093 558 W HN 0.607 nan 8.180 nan 0.000 0.648 559 R N -1.287 118.785 120.500 -0.712 0.000 2.824 559 R HA 0.402 4.741 4.340 -0.003 0.000 0.267 559 R C -3.520 172.102 176.300 -1.131 0.000 1.035 559 R CA -1.510 53.760 56.100 -1.384 0.000 0.887 559 R CB -0.347 28.970 30.300 -1.637 0.000 1.262 559 R HN -0.378 nan 8.270 nan 0.000 0.487 560 P HA 0.410 nan 4.420 nan 0.000 0.265 560 P C -0.191 176.976 177.300 -0.222 0.000 1.193 560 P CA 1.398 64.180 63.100 -0.529 0.000 0.765 560 P CB 0.812 32.109 31.700 -0.671 0.000 0.823 561 G N 1.067 109.879 108.800 0.019 0.000 2.515 561 G HA2 0.000 3.959 3.960 -0.003 0.000 0.686 561 G HA3 0.000 3.959 3.960 -0.003 0.000 0.686 561 G C -0.333 174.642 174.900 0.125 0.000 1.274 561 G CA -0.529 44.615 45.100 0.073 0.000 0.874 561 G HN 0.562 nan 8.290 nan 0.000 0.631 562 S N -0.468 115.261 115.700 0.048 0.000 2.573 562 S HA 0.536 5.004 4.470 -0.003 0.000 0.277 562 S C 1.757 176.265 174.600 -0.153 0.000 1.346 562 S CA 2.033 60.227 58.200 -0.010 0.000 1.034 562 S CB 0.485 63.665 63.200 -0.033 0.000 0.879 562 S HN 2.733 nan 8.310 nan 0.000 0.528 563 G N 2.613 111.313 108.800 -0.166 0.000 2.157 563 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.239 563 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.239 563 G C 0.160 174.851 174.900 -0.348 0.000 0.982 563 G CA 0.495 45.412 45.100 -0.305 0.000 0.650 563 G HN 0.781 nan 8.290 nan 0.000 0.527 564 Y N 1.151 121.472 120.300 0.035 0.000 2.660 564 Y HA 0.350 4.898 4.550 -0.004 0.000 0.254 564 Y C 1.532 177.525 175.900 0.156 0.000 1.176 564 Y CA 0.010 58.160 58.100 0.082 0.000 1.195 564 Y CB 0.668 39.009 38.460 -0.198 0.000 1.190 564 Y HN 0.165 nan 8.280 nan 0.000 0.535 565 T N 3.073 117.769 114.554 0.236 0.000 2.946 565 T HA -0.047 4.301 4.350 -0.003 0.000 0.312 565 T C 0.829 175.685 174.700 0.260 0.000 1.066 565 T CA 0.692 62.922 62.100 0.217 0.000 1.138 565 T CB 0.115 69.071 68.868 0.146 0.000 1.014 565 T HN 0.634 nan 8.240 nan 0.000 0.544 566 N N 1.470 120.321 118.700 0.252 0.000 2.174 566 N HA 0.057 4.795 4.740 -0.003 0.000 0.225 566 N C -0.966 174.644 175.510 0.167 0.000 1.409 566 N CA -0.209 52.975 53.050 0.224 0.000 0.934 566 N CB -0.472 38.197 38.487 0.303 0.000 1.228 566 N HN 0.549 nan 8.380 nan 0.000 0.552 567 I N 1.023 121.677 120.570 0.141 0.000 2.722 567 I HA 0.482 4.650 4.170 -0.003 0.000 0.295 567 I C -1.040 175.118 176.117 0.069 0.000 1.161 567 I CA -0.631 60.730 61.300 0.102 0.000 1.032 567 I CB 2.513 40.580 38.000 0.113 0.000 1.244 567 I HN 0.053 nan 8.210 nan 0.000 0.421 568 M N 5.982 125.610 119.600 0.046 0.000 2.326 568 M HA 0.598 5.076 4.480 -0.003 0.000 0.292 568 M C -1.918 174.391 176.300 0.015 0.000 1.081 568 M CA -0.308 55.007 55.300 0.025 0.000 0.919 568 M CB 2.431 35.043 32.600 0.019 0.000 1.634 568 M HN 0.671 nan 8.290 nan 0.000 0.451 569 R N 2.598 123.100 120.500 0.004 0.000 2.698 569 R HA 0.736 5.074 4.340 -0.003 0.000 0.275 569 R C -1.522 174.773 176.300 -0.008 0.000 1.001 569 R CA -0.966 55.134 56.100 0.000 0.000 0.896 569 R CB 2.797 33.097 30.300 -0.001 0.000 1.218 569 R HN 0.533 nan 8.270 nan 0.000 0.462 570 V N 4.407 124.316 119.914 -0.008 0.000 2.370 570 V HA 0.467 4.585 4.120 -0.003 0.000 0.283 570 V C -0.299 175.787 176.094 -0.012 0.000 1.023 570 V CA -0.580 61.712 62.300 -0.013 0.000 0.857 570 V CB 1.358 33.174 31.823 -0.011 0.000 0.985 570 V HN 0.460 nan 8.190 nan 0.000 0.443 571 L N 4.179 125.392 121.223 -0.016 0.000 2.362 571 L HA 0.713 5.051 4.340 -0.003 0.000 0.271 571 L C 0.247 177.107 176.870 -0.016 0.000 1.002 571 L CA -0.549 54.282 54.840 -0.015 0.000 0.818 571 L CB 2.324 44.373 42.059 -0.018 0.000 1.298 571 L HN 0.682 nan 8.230 nan 0.000 0.420 572 S N 1.532 117.225 115.700 -0.013 0.000 2.617 572 S HA 0.672 5.140 4.470 -0.003 0.000 0.283 572 S C -0.136 174.456 174.600 -0.013 0.000 1.189 572 S CA -0.799 57.394 58.200 -0.012 0.000 1.036 572 S CB 1.667 64.862 63.200 -0.009 0.000 1.014 572 S HN 0.352 nan 8.310 nan 0.000 0.522 573 I N 0.000 120.562 120.570 -0.014 0.000 2.984 573 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 573 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 573 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494