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_D DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPAAMA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTGI LXXXXESEVE LVKGSQVLVT VDPAFRTRGN ANTVWVDYPN DATA SEQUENCE IVRVVPVGGR IYIDDGLISL VVQKIGPEGL VTQVENGGVL GSRKGVNLPG DATA SEQUENCE AQVDLPGLSE 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 0.000 176.013 176.000 0.022 0.000 1.003 57 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 57 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 58 Q N 0.058 119.875 119.800 0.029 0.000 2.427 58 Q HA 0.439 4.808 4.340 0.048 0.000 0.232 58 Q C -0.564 175.462 176.000 0.044 0.000 1.018 58 Q CA -0.647 55.175 55.803 0.031 0.000 0.965 58 Q CB 0.681 29.438 28.738 0.031 0.000 1.232 58 Q HN 0.502 nan 8.270 nan 0.000 0.510 59 Q N 0.656 120.484 119.800 0.047 0.000 2.346 59 Q HA -0.354 4.015 4.340 0.048 0.000 0.302 59 Q C -0.776 175.274 176.000 0.084 0.000 1.196 59 Q CA 0.532 56.375 55.803 0.067 0.000 0.929 59 Q CB -1.550 27.235 28.738 0.079 0.000 1.245 59 Q HN 0.478 nan 8.270 nan 0.000 0.502 60 Q N -2.153 117.682 119.800 0.059 0.000 2.457 60 Q HA -0.248 4.121 4.340 0.048 0.000 0.283 60 Q C 0.721 176.776 176.000 0.092 0.000 1.234 60 Q CA 1.176 57.012 55.803 0.055 0.000 0.877 60 Q CB -1.206 27.564 28.738 0.053 0.000 1.250 60 Q HN 0.478 nan 8.270 nan 0.000 0.481 61 L N 0.171 121.447 121.223 0.088 0.000 2.042 61 L HA -0.094 4.274 4.340 0.048 0.000 0.210 61 L C -0.371 176.558 176.870 0.099 0.000 1.076 61 L CA 2.406 57.310 54.840 0.106 0.000 0.749 61 L CB -1.753 40.356 42.059 0.085 0.000 0.893 61 L HN 0.217 nan 8.230 nan 0.000 0.432 62 P HA -0.121 nan 4.420 nan 0.000 0.214 62 P C 1.583 178.919 177.300 0.059 0.000 1.162 62 P CA 1.863 64.992 63.100 0.049 0.000 0.879 62 P CB -0.104 31.607 31.700 0.018 0.000 0.786 63 A N -0.120 122.716 122.820 0.027 0.000 2.076 63 A HA -0.141 4.208 4.320 0.048 0.000 0.220 63 A C 2.250 179.989 177.584 0.258 0.000 1.160 63 A CA 1.972 54.014 52.037 0.009 0.000 0.653 63 A CB -1.566 17.327 19.000 -0.178 0.000 0.801 63 A HN 0.215 nan 8.150 nan 0.000 0.455 64 A N -0.956 122.022 122.820 0.263 0.000 1.968 64 A HA 0.026 4.375 4.320 0.048 0.000 0.217 64 A C 1.876 179.669 177.584 0.348 0.000 1.169 64 A CA 1.476 53.731 52.037 0.363 0.000 0.638 64 A CB -0.286 18.878 19.000 0.274 0.000 0.812 64 A HN 0.454 nan 8.150 nan 0.000 0.446 65 M N -0.161 119.582 119.600 0.237 0.000 2.431 65 M HA 0.295 4.804 4.480 0.048 0.000 0.237 65 M C 0.805 177.215 176.300 0.184 0.000 1.130 65 M CA -0.026 55.383 55.300 0.182 0.000 1.002 65 M CB -1.082 31.586 32.600 0.113 0.000 1.524 65 M HN 0.335 nan 8.290 nan 0.000 0.482 66 A N 1.091 124.043 122.820 0.220 0.000 2.407 66 A HA 0.157 4.506 4.320 0.048 0.000 0.248 66 A C 0.486 178.190 177.584 0.199 0.000 1.082 66 A CA -0.118 52.003 52.037 0.140 0.000 0.785 66 A CB 0.201 19.233 19.000 0.053 0.000 1.020 66 A HN 0.360 nan 8.150 nan 0.000 0.489 67 D N -0.328 120.150 120.400 0.129 0.000 2.178 67 D HA 0.008 4.677 4.640 0.048 0.000 0.202 67 D C 1.139 177.539 176.300 0.167 0.000 0.974 67 D CA 2.114 56.194 54.000 0.133 0.000 0.841 67 D CB 0.083 40.929 40.800 0.077 0.000 0.953 67 D HN 0.755 nan 8.370 nan 0.000 0.478 68 T N -4.390 110.242 114.554 0.130 0.000 2.907 68 T HA 0.261 4.639 4.350 0.048 0.000 0.290 68 T C 0.575 175.317 174.700 0.070 0.000 1.066 68 T CA -0.958 61.229 62.100 0.145 0.000 1.012 68 T CB 0.895 69.822 68.868 0.098 0.000 1.184 68 T HN -0.008 nan 8.240 nan 0.000 0.522 69 F N 0.221 120.135 119.950 -0.060 0.000 2.161 69 F HA -0.029 4.536 4.527 0.063 0.000 0.300 69 F C 1.884 177.631 175.800 -0.088 0.000 1.089 69 F CA 1.095 58.981 58.000 -0.189 0.000 1.282 69 F CB -0.042 38.928 39.000 -0.051 0.000 1.010 69 F HN 0.481 nan 8.300 nan 0.000 0.485 70 L N 0.961 122.133 121.223 -0.085 0.000 2.005 70 L HA -0.188 4.181 4.340 0.048 0.000 0.207 70 L C 2.389 179.136 176.870 -0.205 0.000 1.072 70 L CA 2.242 56.974 54.840 -0.180 0.000 0.744 70 L CB -1.140 40.890 42.059 -0.049 0.000 0.895 70 L HN 0.298 nan 8.230 nan 0.000 0.433 71 E N -1.617 118.512 120.200 -0.118 0.000 2.118 71 E HA -0.368 4.010 4.350 0.048 0.000 0.195 71 E C 2.192 178.698 176.600 -0.157 0.000 0.992 71 E CA 1.492 57.831 56.400 -0.102 0.000 0.804 71 E CB -0.222 29.454 29.700 -0.039 0.000 0.741 71 E HN 0.749 nan 8.360 nan 0.000 0.458 72 H N 0.439 119.307 119.070 -0.337 0.000 2.290 72 H HA -0.147 4.440 4.556 0.051 0.000 0.298 72 H C 2.018 177.114 175.328 -0.387 0.000 1.087 72 H CA 2.323 58.111 56.048 -0.433 0.000 1.291 72 H CB -0.381 28.885 29.762 -0.828 0.000 1.369 72 H HN 0.162 nan 8.280 nan 0.000 0.492 73 L N -0.273 120.548 121.223 -0.670 0.000 1.955 73 L HA -0.260 4.109 4.340 0.048 0.000 0.213 73 L C 2.804 179.450 176.870 -0.373 0.000 1.072 73 L CA 1.524 56.017 54.840 -0.577 0.000 0.755 73 L CB -0.979 40.782 42.059 -0.496 0.000 0.888 73 L HN 0.469 nan 8.230 nan 0.000 0.432 74 C N -0.011 119.125 119.300 -0.273 0.000 2.388 74 C HA -0.193 4.296 4.460 0.048 0.000 0.295 74 C C 2.483 177.370 174.990 -0.173 0.000 1.287 74 C CA 0.686 59.594 59.018 -0.182 0.000 1.836 74 C CB -1.425 26.236 27.740 -0.131 0.000 1.985 74 C HN 0.464 nan 8.230 nan 0.000 0.528 75 L N -0.829 120.259 121.223 -0.226 0.000 2.664 75 L HA 0.241 4.610 4.340 0.048 0.000 0.233 75 L C 0.708 177.470 176.870 -0.180 0.000 1.113 75 L CA -0.132 54.604 54.840 -0.172 0.000 0.896 75 L CB -0.134 41.845 42.059 -0.133 0.000 1.163 75 L HN 0.272 nan 8.230 nan 0.000 0.497 76 L N 1.176 122.249 121.223 -0.250 0.000 2.559 76 L HA -0.065 4.304 4.340 0.048 0.000 0.282 76 L C -0.076 176.726 176.870 -0.114 0.000 1.232 76 L CA 0.679 55.405 54.840 -0.191 0.000 0.885 76 L CB 0.027 41.957 42.059 -0.215 0.000 1.131 76 L HN 0.016 nan 8.230 nan 0.000 0.498 77 D N 2.790 123.144 120.400 -0.078 0.000 2.620 77 D HA 0.243 4.911 4.640 0.048 0.000 0.252 77 D C 0.632 176.909 176.300 -0.038 0.000 1.207 77 D CA -0.535 53.434 54.000 -0.051 0.000 0.884 77 D CB 1.511 42.289 40.800 -0.036 0.000 1.262 77 D HN 0.435 nan 8.370 nan 0.000 0.552 78 I N -0.444 120.105 120.570 -0.036 0.000 3.176 78 I HA 0.122 4.321 4.170 0.048 0.000 0.275 78 I C 0.142 176.247 176.117 -0.018 0.000 1.298 78 I CA 0.539 61.823 61.300 -0.027 0.000 1.445 78 I CB 0.205 38.189 38.000 -0.028 0.000 1.075 78 I HN -0.013 nan 8.210 nan 0.000 0.482 79 D N 1.149 121.539 120.400 -0.017 0.000 2.559 79 D HA 0.103 4.772 4.640 0.048 0.000 0.234 79 D C 0.490 176.787 176.300 -0.006 0.000 1.226 79 D CA 0.266 54.260 54.000 -0.010 0.000 0.830 79 D CB 0.719 41.513 40.800 -0.010 0.000 1.028 79 D HN 0.185 nan 8.370 nan 0.000 0.492 80 S N 1.360 117.056 115.700 -0.006 0.000 3.334 80 S HA 0.056 4.554 4.470 0.048 0.000 0.188 80 S C 0.122 174.726 174.600 0.007 0.000 1.404 80 S CA -0.602 57.599 58.200 0.002 0.000 1.040 80 S CB -0.178 63.022 63.200 0.000 0.000 1.352 80 S HN -0.088 nan 8.310 nan 0.000 0.501 81 E N 3.667 123.872 120.200 0.008 0.000 2.829 81 E HA 0.031 4.409 4.350 0.048 0.000 0.264 81 E C -2.161 174.450 176.600 0.018 0.000 0.922 81 E CA -1.258 55.149 56.400 0.012 0.000 0.960 81 E CB -0.301 29.407 29.700 0.013 0.000 0.918 81 E HN 0.429 nan 8.360 nan 0.000 0.497 82 P HA 0.101 nan 4.420 nan 0.000 0.273 82 P C -0.221 177.098 177.300 0.031 0.000 1.250 82 P CA -0.271 62.845 63.100 0.026 0.000 0.793 82 P CB 0.659 32.367 31.700 0.015 0.000 1.011 83 V N 0.064 120.001 119.914 0.040 0.000 3.557 83 V HA 0.549 4.697 4.120 0.048 0.000 0.335 83 V C -0.851 175.271 176.094 0.046 0.000 1.061 83 V CA 0.164 62.490 62.300 0.043 0.000 1.507 83 V CB 0.311 32.157 31.823 0.037 0.000 0.821 83 V HN 0.887 nan 8.190 nan 0.000 0.496 84 A N 2.136 124.988 122.820 0.054 0.000 2.590 84 A HA 0.911 5.259 4.320 0.048 0.000 0.294 84 A C -0.298 177.326 177.584 0.067 0.000 1.046 84 A CA 0.046 52.106 52.037 0.038 0.000 0.684 84 A CB 1.212 20.231 19.000 0.031 0.000 1.279 84 A HN 1.636 nan 8.150 nan 0.000 0.415 85 A N 1.002 123.835 122.820 0.020 0.000 2.483 85 A HA 0.536 4.884 4.320 0.048 0.000 0.238 85 A C 0.775 178.487 177.584 0.215 0.000 1.070 85 A CA 0.525 52.640 52.037 0.129 0.000 0.770 85 A CB -0.054 18.851 19.000 -0.158 0.000 1.008 85 A HN 1.472 nan 8.150 nan 0.000 0.497 86 R N 1.035 121.697 120.500 0.270 0.000 2.543 86 R HA 0.291 4.659 4.340 0.048 0.000 0.277 86 R C 0.360 176.800 176.300 0.233 0.000 1.074 86 R CA 0.509 56.719 56.100 0.184 0.000 1.076 86 R CB 0.493 30.870 30.300 0.129 0.000 0.993 86 R HN 0.659 nan 8.270 nan 0.000 0.459 87 S N 0.850 116.640 115.700 0.150 0.000 2.540 87 S HA 0.053 4.552 4.470 0.048 0.000 0.222 87 S C -0.068 174.542 174.600 0.017 0.000 1.008 87 S CA -0.440 57.805 58.200 0.075 0.000 0.939 87 S CB 0.341 63.607 63.200 0.110 0.000 0.865 87 S HN 0.682 nan 8.310 nan 0.000 0.499 88 T N 2.903 117.483 114.554 0.043 0.000 2.851 88 T HA 0.428 4.806 4.350 0.048 0.000 0.298 88 T C 0.093 174.807 174.700 0.024 0.000 0.977 88 T CA -0.193 61.925 62.100 0.030 0.000 1.126 88 T CB 1.259 70.148 68.868 0.036 0.000 0.916 88 T HN 0.129 nan 8.240 nan 0.000 0.529 89 S N 1.842 117.548 115.700 0.010 0.000 2.610 89 S HA 0.484 4.983 4.470 0.048 0.000 0.273 89 S C 0.120 174.721 174.600 0.001 0.000 1.274 89 S CA -0.690 57.505 58.200 -0.007 0.000 1.023 89 S CB 0.299 63.500 63.200 0.002 0.000 0.962 89 S HN 0.525 nan 8.310 nan 0.000 0.523 90 I N 2.950 123.506 120.570 -0.022 0.000 2.382 90 I HA 0.385 4.584 4.170 0.048 0.000 0.286 90 I C -0.834 175.278 176.117 -0.009 0.000 1.002 90 I CA -0.335 60.962 61.300 -0.005 0.000 1.135 90 I CB 1.096 39.094 38.000 -0.003 0.000 1.288 90 I HN 0.443 nan 8.210 nan 0.000 0.448 91 I N 5.818 126.402 120.570 0.024 0.000 2.437 91 I HA 0.617 4.816 4.170 0.048 0.000 0.298 91 I C 0.128 176.273 176.117 0.046 0.000 0.984 91 I CA -0.169 61.166 61.300 0.059 0.000 1.214 91 I CB 1.752 39.815 38.000 0.105 0.000 1.365 91 I HN 0.580 nan 8.210 nan 0.000 0.469 92 A N 3.759 126.612 122.820 0.055 0.000 2.393 92 A HA 0.732 5.080 4.320 0.048 0.000 0.306 92 A C -0.576 177.051 177.584 0.072 0.000 1.050 92 A CA -0.511 51.557 52.037 0.051 0.000 0.724 92 A CB 1.290 20.312 19.000 0.037 0.000 1.248 92 A HN 0.583 nan 8.150 nan 0.000 0.424 93 T N 3.728 118.327 114.554 0.076 0.000 2.771 93 T HA 0.388 4.767 4.350 0.048 0.000 0.291 93 T C 0.322 175.079 174.700 0.094 0.000 0.954 93 T CA -0.146 62.012 62.100 0.097 0.000 1.045 93 T CB 0.146 69.073 68.868 0.099 0.000 0.917 93 T HN 0.417 nan 8.240 nan 0.000 0.484 94 I N 3.625 124.259 120.570 0.108 0.000 2.496 94 I HA 0.478 4.677 4.170 0.048 0.000 0.285 94 I C 1.015 177.216 176.117 0.139 0.000 1.080 94 I CA 0.244 61.605 61.300 0.103 0.000 1.404 94 I CB 0.330 38.386 38.000 0.095 0.000 1.403 94 I HN 0.772 nan 8.210 nan 0.000 0.539 95 G N 6.930 115.798 108.800 0.114 0.000 2.749 95 G HA2 0.519 4.508 3.960 0.048 0.000 0.300 95 G HA3 0.519 4.508 3.960 0.048 0.000 0.300 95 G C -2.542 172.419 174.900 0.102 0.000 1.352 95 G CA -0.462 44.721 45.100 0.138 0.000 0.789 95 G HN 0.258 nan 8.290 nan 0.000 0.509 96 P HA -0.085 nan 4.420 nan 0.000 0.215 96 P C 2.120 179.438 177.300 0.030 0.000 1.157 96 P CA 2.422 65.562 63.100 0.066 0.000 0.874 96 P CB -0.020 31.706 31.700 0.044 0.000 0.790 97 A N -0.270 122.562 122.820 0.020 0.000 2.139 97 A HA -0.130 4.219 4.320 0.048 0.000 0.221 97 A C 1.674 179.264 177.584 0.010 0.000 1.159 97 A CA 2.071 54.110 52.037 0.003 0.000 0.662 97 A CB -1.157 17.840 19.000 -0.005 0.000 0.796 97 A HN 0.390 nan 8.150 nan 0.000 0.463 98 S N -2.948 112.766 115.700 0.023 0.000 3.025 98 S HA 0.394 4.893 4.470 0.048 0.000 0.251 98 S C 0.642 175.253 174.600 0.018 0.000 0.954 98 S CA -0.232 57.982 58.200 0.023 0.000 1.092 98 S CB 0.047 63.267 63.200 0.034 0.000 1.079 98 S HN 0.464 nan 8.310 nan 0.000 0.543 99 R N 1.803 122.306 120.500 0.004 0.000 2.206 99 R HA 0.212 4.581 4.340 0.048 0.000 0.198 99 R C 0.985 177.270 176.300 -0.025 0.000 0.986 99 R CA 0.814 56.899 56.100 -0.024 0.000 1.029 99 R CB 0.209 30.472 30.300 -0.062 0.000 0.966 99 R HN 0.591 nan 8.270 nan 0.000 0.487 100 S N -0.590 115.102 115.700 -0.013 0.000 2.573 100 S HA -0.014 4.485 4.470 0.048 0.000 0.277 100 S C 1.414 176.015 174.600 0.002 0.000 1.346 100 S CA -0.573 57.621 58.200 -0.009 0.000 1.034 100 S CB 1.519 64.716 63.200 -0.005 0.000 0.879 100 S HN -0.040 nan 8.310 nan 0.000 0.528 101 V N 2.158 122.073 119.914 0.003 0.000 2.515 101 V HA -0.074 4.075 4.120 0.048 0.000 0.250 101 V C 2.681 178.787 176.094 0.020 0.000 1.058 101 V CA 1.845 64.153 62.300 0.014 0.000 1.064 101 V CB -0.950 30.878 31.823 0.008 0.000 0.675 101 V HN 0.834 nan 8.190 nan 0.000 0.461 102 E N 0.127 120.334 120.200 0.011 0.000 2.046 102 E HA -0.182 4.197 4.350 0.048 0.000 0.190 102 E C 2.304 178.920 176.600 0.028 0.000 0.982 102 E CA 1.013 57.421 56.400 0.014 0.000 0.800 102 E CB -0.243 29.459 29.700 0.004 0.000 0.756 102 E HN 0.474 nan 8.360 nan 0.000 0.449 103 R N 0.486 121.000 120.500 0.022 0.000 2.080 103 R HA -0.147 4.222 4.340 0.048 0.000 0.236 103 R C 2.317 178.640 176.300 0.039 0.000 1.137 103 R CA 0.974 57.090 56.100 0.027 0.000 0.943 103 R CB -0.430 29.880 30.300 0.017 0.000 0.846 103 R HN 0.063 nan 8.270 nan 0.000 0.431 104 L N 1.384 122.630 121.223 0.039 0.000 1.978 104 L HA -0.256 4.113 4.340 0.048 0.000 0.218 104 L C 2.039 178.957 176.870 0.080 0.000 1.075 104 L CA 1.973 56.842 54.840 0.049 0.000 0.767 104 L CB -1.128 40.959 42.059 0.046 0.000 0.890 104 L HN 0.245 nan 8.230 nan 0.000 0.434 105 K N -0.512 119.955 120.400 0.110 0.000 2.049 105 K HA -0.283 4.066 4.320 0.048 0.000 0.219 105 K C 1.958 178.663 176.600 0.175 0.000 1.056 105 K CA 2.242 58.647 56.287 0.196 0.000 0.946 105 K CB -0.300 32.270 32.500 0.117 0.000 0.723 105 K HN 0.405 nan 8.250 nan 0.000 0.453 106 E N 0.284 120.545 120.200 0.103 0.000 2.070 106 E HA -0.216 4.162 4.350 0.048 0.000 0.197 106 E C 2.132 178.764 176.600 0.052 0.000 1.004 106 E CA 1.639 58.087 56.400 0.079 0.000 0.805 106 E CB -0.083 29.651 29.700 0.057 0.000 0.744 106 E HN 0.306 nan 8.360 nan 0.000 0.451 107 M N 0.325 119.949 119.600 0.040 0.000 2.149 107 M HA -0.197 4.312 4.480 0.048 0.000 0.261 107 M C 2.273 178.559 176.300 -0.022 0.000 1.064 107 M CA 1.138 56.446 55.300 0.014 0.000 1.102 107 M CB -0.264 32.348 32.600 0.019 0.000 1.369 107 M HN 0.176 nan 8.290 nan 0.000 0.408 108 I N 0.303 120.856 120.570 -0.029 0.000 2.113 108 I HA -0.299 3.900 4.170 0.048 0.000 0.238 108 I C 2.268 178.293 176.117 -0.153 0.000 1.070 108 I CA 1.641 62.870 61.300 -0.119 0.000 1.332 108 I CB -1.023 36.867 38.000 -0.183 0.000 1.044 108 I HN 0.342 nan 8.210 nan 0.000 0.402 109 K N 0.796 121.137 120.400 -0.098 0.000 2.173 109 K HA -0.187 4.162 4.320 0.048 0.000 0.207 109 K C 1.962 178.506 176.600 -0.092 0.000 1.046 109 K CA 1.612 57.851 56.287 -0.080 0.000 0.929 109 K CB -0.179 32.346 32.500 0.042 0.000 0.720 109 K HN 0.353 nan 8.250 nan 0.000 0.453 110 A N -0.288 122.488 122.820 -0.074 0.000 2.167 110 A HA 0.118 4.467 4.320 0.048 0.000 0.214 110 A C 1.458 178.932 177.584 -0.182 0.000 1.151 110 A CA 1.266 53.247 52.037 -0.093 0.000 0.735 110 A CB 0.052 19.035 19.000 -0.027 0.000 0.802 110 A HN 0.454 nan 8.150 nan 0.000 0.467 111 G N -2.088 106.606 108.800 -0.176 0.000 2.367 111 G HA2 -0.152 3.836 3.960 0.048 0.000 0.181 111 G HA3 -0.152 3.836 3.960 0.048 0.000 0.181 111 G C 0.310 175.135 174.900 -0.124 0.000 1.000 111 G CA -0.001 44.986 45.100 -0.188 0.000 0.693 111 G HN 0.420 nan 8.290 nan 0.000 0.480 112 M N 0.825 120.363 119.600 -0.102 0.000 2.234 112 M HA 0.198 4.707 4.480 0.048 0.000 0.326 112 M C 1.115 177.313 176.300 -0.171 0.000 1.077 112 M CA 1.617 56.859 55.300 -0.096 0.000 1.052 112 M CB 0.194 32.755 32.600 -0.064 0.000 1.607 112 M HN 0.296 nan 8.290 nan 0.000 0.445 113 N N 2.684 121.261 118.700 -0.206 0.000 2.324 113 N HA 0.392 5.161 4.740 0.048 0.000 0.235 113 N C -0.916 174.428 175.510 -0.277 0.000 1.162 113 N CA -0.136 52.664 53.050 -0.417 0.000 0.834 113 N CB 0.858 38.987 38.487 -0.597 0.000 1.354 113 N HN 0.442 nan 8.380 nan 0.000 0.471 114 I N 0.798 121.299 120.570 -0.115 0.000 2.569 114 I HA 0.573 4.772 4.170 0.048 0.000 0.290 114 I C -1.225 174.906 176.117 0.023 0.000 1.088 114 I CA -1.007 60.280 61.300 -0.021 0.000 1.047 114 I CB 2.135 40.164 38.000 0.048 0.000 1.237 114 I HN -0.074 nan 8.210 nan 0.000 0.421 115 A N 6.183 129.023 122.820 0.032 0.000 2.317 115 A HA 0.738 5.087 4.320 0.048 0.000 0.327 115 A C -0.485 177.152 177.584 0.089 0.000 1.178 115 A CA -0.599 51.473 52.037 0.057 0.000 0.817 115 A CB 1.224 20.251 19.000 0.045 0.000 1.189 115 A HN 0.801 nan 8.150 nan 0.000 0.489 116 R N 2.609 123.185 120.500 0.126 0.000 2.343 116 R HA 0.573 4.941 4.340 0.048 0.000 0.320 116 R C -1.394 174.995 176.300 0.149 0.000 0.956 116 R CA -0.480 55.723 56.100 0.172 0.000 0.836 116 R CB 0.674 31.117 30.300 0.239 0.000 1.151 116 R HN 0.739 nan 8.270 nan 0.000 0.450 117 L N 3.766 125.072 121.223 0.139 0.000 2.276 117 L HA 0.327 4.695 4.340 0.048 0.000 0.286 117 L C 0.077 177.026 176.870 0.131 0.000 1.061 117 L CA -0.836 54.052 54.840 0.080 0.000 0.807 117 L CB 1.138 43.232 42.059 0.059 0.000 1.177 117 L HN 0.530 nan 8.230 nan 0.000 0.429 118 N N 2.619 121.379 118.700 0.099 0.000 2.558 118 N HA 0.146 4.914 4.740 0.048 0.000 0.233 118 N C 0.181 175.755 175.510 0.106 0.000 1.038 118 N CA -0.260 52.886 53.050 0.159 0.000 0.934 118 N CB 0.409 39.014 38.487 0.196 0.000 1.175 118 N HN 0.365 nan 8.380 nan 0.000 0.512 119 F N 1.234 121.155 119.950 -0.048 0.000 2.805 119 F HA 0.056 4.611 4.527 0.047 0.000 0.301 119 F C 2.102 177.904 175.800 0.004 0.000 1.196 119 F CA 0.230 58.224 58.000 -0.009 0.000 1.439 119 F CB -0.046 38.928 39.000 -0.044 0.000 1.117 119 F HN 0.443 nan 8.300 nan 0.000 0.581 120 S N -1.580 114.147 115.700 0.046 0.000 2.474 120 S HA -0.069 4.430 4.470 0.048 0.000 0.235 120 S C 0.397 174.670 174.600 -0.546 0.000 0.997 120 S CA 0.774 58.838 58.200 -0.227 0.000 0.949 120 S CB -0.302 62.706 63.200 -0.321 0.000 0.766 120 S HN 0.302 nan 8.310 nan 0.000 0.517 121 H N -0.694 118.390 119.070 0.024 0.000 2.851 121 H HA 0.520 5.105 4.556 0.047 0.000 0.372 121 H C 0.328 175.549 175.328 -0.179 0.000 1.158 121 H CA -0.133 55.869 56.048 -0.076 0.000 1.159 121 H CB 1.377 31.080 29.762 -0.098 0.000 1.757 121 H HN 0.282 nan 8.280 nan 0.000 0.546 122 G N 1.358 110.030 108.800 -0.213 0.000 2.785 122 G HA2 -0.168 3.821 3.960 0.048 0.000 0.686 122 G HA3 -0.168 3.821 3.960 0.048 0.000 0.686 122 G C 0.081 174.726 174.900 -0.424 0.000 1.155 122 G CA -0.260 44.502 45.100 -0.563 0.000 0.760 122 G HN 0.849 nan 8.290 nan 0.000 0.624 123 S N 0.990 116.492 115.700 -0.329 0.000 2.598 123 S HA 0.283 4.782 4.470 0.048 0.000 0.256 123 S C 1.309 175.827 174.600 -0.136 0.000 1.350 123 S CA 0.689 58.767 58.200 -0.203 0.000 0.984 123 S CB 0.657 63.792 63.200 -0.108 0.000 0.930 123 S HN 0.765 nan 8.310 nan 0.000 0.577 124 H N 0.877 119.879 119.070 -0.113 0.000 2.357 124 H HA 0.032 4.616 4.556 0.048 0.000 0.301 124 H C 2.068 177.371 175.328 -0.042 0.000 1.082 124 H CA 1.865 57.802 56.048 -0.185 0.000 1.342 124 H CB -0.723 29.014 29.762 -0.041 0.000 1.389 124 H HN 0.741 nan 8.280 nan 0.000 0.511 125 E N 0.057 120.364 120.200 0.178 0.000 2.097 125 E HA -0.214 4.164 4.350 0.048 0.000 0.196 125 E C 2.091 178.744 176.600 0.088 0.000 1.000 125 E CA 1.221 57.714 56.400 0.155 0.000 0.804 125 E CB -0.576 29.191 29.700 0.112 0.000 0.740 125 E HN 0.552 nan 8.360 nan 0.000 0.454 126 Y N 0.641 120.861 120.300 -0.133 0.000 2.145 126 Y HA -0.275 4.303 4.550 0.047 0.000 0.286 126 Y C 2.209 177.964 175.900 -0.242 0.000 1.145 126 Y CA 1.976 59.935 58.100 -0.235 0.000 1.148 126 Y CB -0.067 38.154 38.460 -0.398 0.000 0.981 126 Y HN 0.184 nan 8.280 nan 0.000 0.507 127 H N -0.400 118.679 119.070 0.015 0.000 2.462 127 H HA 0.043 4.628 4.556 0.049 0.000 0.292 127 H C 2.334 177.708 175.328 0.077 0.000 1.049 127 H CA 0.848 56.864 56.048 -0.054 0.000 1.334 127 H CB -0.699 28.937 29.762 -0.209 0.000 1.404 127 H HN 0.536 nan 8.280 nan 0.000 0.544 128 A N 1.415 124.389 122.820 0.256 0.000 1.892 128 A HA -0.232 4.117 4.320 0.048 0.000 0.218 128 A C 2.281 179.914 177.584 0.082 0.000 1.188 128 A CA 1.953 54.101 52.037 0.185 0.000 0.631 128 A CB -0.493 18.640 19.000 0.223 0.000 0.822 128 A HN 0.433 nan 8.150 nan 0.000 0.447 129 E N -0.302 119.903 120.200 0.008 0.000 2.204 129 E HA -0.093 4.286 4.350 0.048 0.000 0.195 129 E C 2.227 178.789 176.600 -0.063 0.000 0.990 129 E CA 1.095 57.466 56.400 -0.048 0.000 0.821 129 E CB -0.070 29.550 29.700 -0.133 0.000 0.750 129 E HN 0.609 nan 8.360 nan 0.000 0.477 130 S N 0.388 116.046 115.700 -0.070 0.000 2.377 130 S HA -0.053 4.446 4.470 0.048 0.000 0.223 130 S C 1.965 176.583 174.600 0.031 0.000 1.030 130 S CA 0.545 58.720 58.200 -0.042 0.000 0.970 130 S CB -0.037 63.164 63.200 0.001 0.000 0.830 130 S HN 0.183 nan 8.310 nan 0.000 0.473 131 I N 2.068 122.681 120.570 0.072 0.000 2.113 131 I HA -0.228 3.971 4.170 0.048 0.000 0.238 131 I C 2.771 178.926 176.117 0.063 0.000 1.070 131 I CA 1.228 62.577 61.300 0.080 0.000 1.332 131 I CB -0.617 37.439 38.000 0.094 0.000 1.044 131 I HN 0.253 nan 8.210 nan 0.000 0.402 132 A N 0.814 123.671 122.820 0.062 0.000 1.948 132 A HA -0.283 4.066 4.320 0.048 0.000 0.220 132 A C 2.024 179.630 177.584 0.037 0.000 1.177 132 A CA 2.488 54.557 52.037 0.054 0.000 0.636 132 A CB -1.172 17.860 19.000 0.054 0.000 0.815 132 A HN 0.585 nan 8.150 nan 0.000 0.449 133 N N -0.580 118.132 118.700 0.021 0.000 2.109 133 N HA -0.066 4.702 4.740 0.048 0.000 0.188 133 N C 1.655 177.186 175.510 0.035 0.000 1.034 133 N CA 1.116 54.177 53.050 0.018 0.000 0.846 133 N CB -0.232 38.253 38.487 -0.003 0.000 1.010 133 N HN 0.230 nan 8.380 nan 0.000 0.425 134 V N 2.025 121.961 119.914 0.038 0.000 2.231 134 V HA -0.313 3.836 4.120 0.048 0.000 0.250 134 V C 2.233 178.360 176.094 0.055 0.000 1.058 134 V CA 1.777 64.103 62.300 0.044 0.000 1.022 134 V CB -0.580 31.269 31.823 0.044 0.000 0.640 134 V HN 0.299 nan 8.190 nan 0.000 0.445 135 R N -0.570 119.966 120.500 0.060 0.000 2.133 135 R HA -0.279 4.090 4.340 0.048 0.000 0.247 135 R C 2.356 178.705 176.300 0.081 0.000 1.151 135 R CA 2.157 58.300 56.100 0.073 0.000 0.971 135 R CB -0.362 29.982 30.300 0.072 0.000 0.866 135 R HN 0.703 nan 8.270 nan 0.000 0.447 136 E N 0.278 120.517 120.200 0.066 0.000 2.028 136 E HA -0.140 4.239 4.350 0.048 0.000 0.190 136 E C 2.042 178.688 176.600 0.077 0.000 0.984 136 E CA 0.915 57.352 56.400 0.063 0.000 0.800 136 E CB -0.056 29.669 29.700 0.041 0.000 0.758 136 E HN 0.346 nan 8.360 nan 0.000 0.448 137 A N 0.737 123.605 122.820 0.080 0.000 1.917 137 A HA -0.206 4.143 4.320 0.048 0.000 0.219 137 A C 2.414 180.131 177.584 0.221 0.000 1.182 137 A CA 1.848 53.960 52.037 0.124 0.000 0.633 137 A CB -0.933 18.139 19.000 0.120 0.000 0.819 137 A HN 0.246 nan 8.150 nan 0.000 0.448 138 V N 0.308 120.316 119.914 0.155 0.000 2.287 138 V HA -0.193 3.955 4.120 0.048 0.000 0.248 138 V C 2.115 178.342 176.094 0.222 0.000 1.053 138 V CA 2.096 64.474 62.300 0.129 0.000 1.027 138 V CB -0.742 31.103 31.823 0.037 0.000 0.646 138 V HN 0.537 nan 8.190 nan 0.000 0.447 139 E N 0.562 120.890 120.200 0.213 0.000 2.502 139 E HA -0.015 4.364 4.350 0.048 0.000 0.194 139 E C 2.206 178.927 176.600 0.201 0.000 1.062 139 E CA 0.840 57.399 56.400 0.265 0.000 0.867 139 E CB -0.381 29.437 29.700 0.196 0.000 0.888 139 E HN 0.790 nan 8.360 nan 0.000 0.510 140 S N -0.225 115.564 115.700 0.148 0.000 2.474 140 S HA -0.083 4.415 4.470 0.048 0.000 0.235 140 S C 1.141 175.653 174.600 -0.146 0.000 0.997 140 S CA 0.454 58.613 58.200 -0.068 0.000 0.949 140 S CB -0.418 62.637 63.200 -0.241 0.000 0.766 140 S HN 0.164 nan 8.310 nan 0.000 0.517 141 F N 1.131 121.128 119.950 0.078 0.000 2.647 141 F HA 0.645 5.201 4.527 0.050 0.000 0.300 141 F C 1.935 177.872 175.800 0.228 0.000 1.106 141 F CA -0.829 57.233 58.000 0.102 0.000 1.313 141 F CB -0.552 38.478 39.000 0.050 0.000 1.007 141 F HN 0.210 nan 8.300 nan 0.000 0.536 142 A N 0.574 123.650 122.820 0.427 0.000 2.125 142 A HA -0.022 4.327 4.320 0.048 0.000 0.219 142 A C 2.570 180.279 177.584 0.209 0.000 1.156 142 A CA 1.371 53.631 52.037 0.372 0.000 0.671 142 A CB -1.309 17.817 19.000 0.210 0.000 0.794 142 A HN 0.465 nan 8.150 nan 0.000 0.459 143 G N -0.954 107.952 108.800 0.177 0.000 2.605 143 G HA2 -0.024 3.965 3.960 0.048 0.000 0.222 143 G HA3 -0.024 3.965 3.960 0.048 0.000 0.222 143 G C 0.482 175.446 174.900 0.107 0.000 1.092 143 G CA 1.219 46.384 45.100 0.108 0.000 0.730 143 G HN 0.579 nan 8.290 nan 0.000 0.588 144 S N -0.610 115.180 115.700 0.149 0.000 2.536 144 S HA 0.361 4.860 4.470 0.048 0.000 0.246 144 S C -2.172 172.519 174.600 0.152 0.000 1.077 144 S CA -0.721 57.552 58.200 0.121 0.000 1.091 144 S CB 2.422 65.685 63.200 0.105 0.000 1.148 144 S HN -0.118 nan 8.310 nan 0.000 0.447 145 P HA -0.091 nan 4.420 nan 0.000 0.219 145 P C 1.052 178.466 177.300 0.191 0.000 1.144 145 P CA 0.967 64.172 63.100 0.174 0.000 0.806 145 P CB 0.042 31.869 31.700 0.212 0.000 0.771 146 L N -1.770 119.512 121.223 0.098 0.000 2.291 146 L HA -0.042 4.327 4.340 0.048 0.000 0.214 146 L C 2.344 179.224 176.870 0.018 0.000 1.120 146 L CA 1.456 56.291 54.840 -0.008 0.000 0.799 146 L CB -0.651 41.378 42.059 -0.051 0.000 0.925 146 L HN 0.084 nan 8.230 nan 0.000 0.446 147 S N -1.389 114.366 115.700 0.092 0.000 2.514 147 S HA -0.019 4.479 4.470 0.048 0.000 0.223 147 S C 0.757 175.431 174.600 0.123 0.000 1.046 147 S CA -0.542 57.706 58.200 0.080 0.000 0.914 147 S CB -0.049 63.202 63.200 0.085 0.000 0.807 147 S HN 0.306 nan 8.310 nan 0.000 0.497 148 Y N 3.648 123.989 120.300 0.070 0.000 2.954 148 Y HA 0.016 4.594 4.550 0.048 0.000 0.351 148 Y C 0.139 176.069 175.900 0.049 0.000 1.282 148 Y CA 0.697 58.843 58.100 0.078 0.000 1.614 148 Y CB 0.198 38.728 38.460 0.117 0.000 1.183 148 Y HN 0.164 nan 8.280 nan 0.000 0.566 149 R N 8.187 128.419 120.500 -0.448 0.000 2.320 149 R HA 0.333 4.702 4.340 0.048 0.000 0.319 149 R C -2.516 173.497 176.300 -0.478 0.000 0.969 149 R CA -1.936 53.980 56.100 -0.307 0.000 0.857 149 R CB 0.991 31.144 30.300 -0.245 0.000 1.160 149 R HN 0.475 nan 8.270 nan 0.000 0.491 150 P HA 0.034 nan 4.420 nan 0.000 0.269 150 P C -0.822 176.486 177.300 0.013 0.000 1.215 150 P CA -0.231 62.815 63.100 -0.089 0.000 0.780 150 P CB 0.825 32.627 31.700 0.170 0.000 0.898 151 V N 1.674 121.593 119.914 0.009 0.000 2.577 151 V HA 0.558 4.707 4.120 0.048 0.000 0.303 151 V C 0.310 176.435 176.094 0.051 0.000 1.042 151 V CA -0.853 61.450 62.300 0.005 0.000 0.872 151 V CB 1.630 33.414 31.823 -0.065 0.000 0.998 151 V HN 0.744 nan 8.190 nan 0.000 0.423 152 A N 6.036 128.895 122.820 0.064 0.000 2.366 152 A HA 0.736 5.085 4.320 0.048 0.000 0.250 152 A C -0.295 177.299 177.584 0.017 0.000 1.099 152 A CA -0.137 51.930 52.037 0.051 0.000 0.794 152 A CB 0.287 19.316 19.000 0.048 0.000 1.056 152 A HN 0.712 nan 8.150 nan 0.000 0.499 153 I N 0.228 120.798 120.570 -0.000 0.000 2.447 153 I HA 0.511 4.709 4.170 0.048 0.000 0.287 153 I C 0.043 176.119 176.117 -0.068 0.000 1.023 153 I CA -0.237 61.060 61.300 -0.004 0.000 1.083 153 I CB 1.624 39.640 38.000 0.027 0.000 1.245 153 I HN 0.672 nan 8.210 nan 0.000 0.434 154 A N 7.262 130.024 122.820 -0.097 0.000 2.330 154 A HA 0.678 5.026 4.320 0.048 0.000 0.313 154 A C -1.023 176.467 177.584 -0.156 0.000 1.124 154 A CA -0.527 51.344 52.037 -0.278 0.000 0.774 154 A CB 1.559 20.186 19.000 -0.621 0.000 1.198 154 A HN 0.790 nan 8.150 nan 0.000 0.465 155 L N 2.908 124.023 121.223 -0.179 0.000 2.257 155 L HA 0.372 4.741 4.340 0.048 0.000 0.290 155 L C -0.628 176.224 176.870 -0.031 0.000 1.044 155 L CA -0.521 54.270 54.840 -0.082 0.000 0.810 155 L CB 0.756 42.693 42.059 -0.203 0.000 1.193 155 L HN 0.711 nan 8.230 nan 0.000 0.425 156 D N 4.318 124.804 120.400 0.144 0.000 2.411 156 D HA 0.056 4.725 4.640 0.048 0.000 0.225 156 D C -0.153 176.238 176.300 0.151 0.000 1.156 156 D CA -0.118 54.012 54.000 0.217 0.000 0.874 156 D CB 1.086 42.055 40.800 0.281 0.000 1.034 156 D HN 0.485 nan 8.370 nan 0.000 0.502 157 T N 2.893 117.492 114.554 0.076 0.000 2.937 157 T HA -0.066 4.312 4.350 0.048 0.000 0.316 157 T C 1.298 176.064 174.700 0.109 0.000 1.079 157 T CA 0.090 62.215 62.100 0.041 0.000 1.131 157 T CB 0.960 69.837 68.868 0.015 0.000 1.000 157 T HN 0.446 nan 8.240 nan 0.000 0.549 158 K N 2.706 123.182 120.400 0.127 0.000 2.137 158 K HA 0.103 4.452 4.320 0.048 0.000 0.202 158 K C 1.159 177.837 176.600 0.130 0.000 1.052 158 K CA 1.065 57.426 56.287 0.124 0.000 0.961 158 K CB -0.616 31.950 32.500 0.109 0.000 0.741 158 K HN 0.931 nan 8.250 nan 0.000 0.452 159 G N 1.012 109.879 108.800 0.110 0.000 2.645 159 G HA2 -0.229 3.760 3.960 0.048 0.000 0.239 159 G HA3 -0.229 3.760 3.960 0.048 0.000 0.239 159 G C -2.526 172.388 174.900 0.022 0.000 1.331 159 G CA -0.160 45.011 45.100 0.119 0.000 0.890 159 G HN 0.282 nan 8.290 nan 0.000 0.572 160 P HA 0.301 nan 4.420 nan 0.000 0.225 160 P C -0.008 177.064 177.300 -0.380 0.000 1.813 160 P CA 0.006 62.962 63.100 -0.240 0.000 1.013 160 P CB -0.097 31.426 31.700 -0.296 0.000 1.961 161 E N 1.337 121.406 120.200 -0.218 0.000 2.345 161 E HA 0.395 4.773 4.350 0.048 0.000 0.259 161 E C 0.018 176.486 176.600 -0.219 0.000 1.117 161 E CA -0.714 55.565 56.400 -0.201 0.000 0.913 161 E CB 0.985 30.649 29.700 -0.060 0.000 1.057 161 E HN 0.268 nan 8.360 nan 0.000 0.432 162 I N 1.468 121.935 120.570 -0.173 0.000 2.439 162 I HA 0.337 4.536 4.170 0.048 0.000 0.285 162 I C -0.089 176.009 176.117 -0.031 0.000 1.021 162 I CA -0.482 60.752 61.300 -0.110 0.000 1.091 162 I CB 1.211 39.147 38.000 -0.108 0.000 1.242 162 I HN 0.201 nan 8.210 nan 0.000 0.439 163 R N 3.044 123.543 120.500 -0.002 0.000 2.854 163 R HA 0.654 5.023 4.340 0.048 0.000 0.271 163 R C -0.098 176.243 176.300 0.069 0.000 0.996 163 R CA -0.791 55.336 56.100 0.043 0.000 0.961 163 R CB 2.543 32.877 30.300 0.056 0.000 1.182 163 R HN 0.690 nan 8.270 nan 0.000 0.479 164 T N -1.550 113.066 114.554 0.103 0.000 2.865 164 T HA 0.457 4.836 4.350 0.048 0.000 0.302 164 T C 0.898 175.741 174.700 0.239 0.000 1.078 164 T CA -0.498 61.692 62.100 0.149 0.000 0.942 164 T CB 0.799 69.744 68.868 0.128 0.000 1.387 164 T HN 0.584 nan 8.240 nan 0.000 0.557 165 G N -0.576 108.406 108.800 0.304 0.000 2.574 165 G HA2 0.573 4.562 3.960 0.048 0.000 0.248 165 G HA3 0.573 4.562 3.960 0.048 0.000 0.248 165 G C -0.864 174.118 174.900 0.138 0.000 1.422 165 G CA -1.058 44.216 45.100 0.290 0.000 1.051 165 G HN 0.714 nan 8.290 nan 0.000 0.560 166 I N -0.285 120.324 120.570 0.065 0.000 2.603 166 I HA 0.401 4.599 4.170 0.048 0.000 0.300 166 I C -0.242 175.882 176.117 0.012 0.000 1.017 166 I CA -0.693 60.624 61.300 0.028 0.000 1.098 166 I CB 1.654 39.654 38.000 -0.000 0.000 1.279 166 I HN 0.092 nan 8.210 nan 0.000 0.437 173 S N -0.103 115.597 115.700 0.000 0.000 2.638 173 S HA 0.819 5.318 4.470 0.048 0.000 0.298 173 S C -0.211 174.394 174.600 0.009 0.000 1.111 173 S CA -0.895 57.307 58.200 0.003 0.000 1.027 173 S CB 1.839 65.039 63.200 0.001 0.000 1.064 173 S HN 0.119 nan 8.310 nan 0.000 0.525 174 E N 1.080 121.287 120.200 0.012 0.000 2.580 174 E HA 0.376 4.754 4.350 0.048 0.000 0.248 174 E C -1.146 175.465 176.600 0.018 0.000 1.018 174 E CA -0.783 55.627 56.400 0.017 0.000 0.775 174 E CB 1.351 31.062 29.700 0.018 0.000 1.378 174 E HN 0.416 nan 8.360 nan 0.000 0.401 175 V N 2.734 122.661 119.914 0.021 0.000 2.678 175 V HA -0.146 4.003 4.120 0.048 0.000 0.304 175 V C 0.679 176.787 176.094 0.023 0.000 1.086 175 V CA 0.994 63.308 62.300 0.023 0.000 1.246 175 V CB 0.370 32.211 31.823 0.031 0.000 0.861 175 V HN 0.699 nan 8.190 nan 0.000 0.491 176 E N 5.966 126.178 120.200 0.020 0.000 2.146 176 E HA 0.325 4.703 4.350 0.048 0.000 0.282 176 E C -0.886 175.725 176.600 0.018 0.000 0.989 176 E CA -0.557 55.854 56.400 0.018 0.000 0.799 176 E CB 1.066 30.774 29.700 0.015 0.000 1.088 176 E HN 0.569 nan 8.360 nan 0.000 0.397 177 L N 3.508 124.742 121.223 0.018 0.000 2.326 177 L HA 0.456 4.824 4.340 0.048 0.000 0.278 177 L C -0.034 176.841 176.870 0.008 0.000 1.092 177 L CA -0.930 53.918 54.840 0.014 0.000 0.810 177 L CB 1.203 43.270 42.059 0.014 0.000 1.153 177 L HN 0.190 nan 8.230 nan 0.000 0.439 178 V N 2.550 122.467 119.914 0.005 0.000 2.540 178 V HA 0.257 4.406 4.120 0.048 0.000 0.302 178 V C 0.349 176.441 176.094 -0.003 0.000 1.035 178 V CA -0.990 61.311 62.300 0.002 0.000 0.873 178 V CB 1.890 33.715 31.823 0.004 0.000 0.992 178 V HN 0.696 nan 8.190 nan 0.000 0.428 179 K N 2.152 122.549 120.400 -0.006 0.000 2.591 179 K HA 0.122 4.470 4.320 0.048 0.000 0.280 179 K C 1.422 178.016 176.600 -0.009 0.000 0.964 179 K CA 1.485 57.765 56.287 -0.011 0.000 1.014 179 K CB 0.074 32.569 32.500 -0.009 0.000 0.877 179 K HN 1.128 nan 8.250 nan 0.000 0.502 180 G N 1.422 110.214 108.800 -0.013 0.000 2.609 180 G HA2 -0.388 3.601 3.960 0.048 0.000 0.235 180 G HA3 -0.388 3.601 3.960 0.048 0.000 0.235 180 G C 0.077 174.972 174.900 -0.009 0.000 1.177 180 G CA 0.683 45.777 45.100 -0.011 0.000 0.707 180 G HN 0.997 nan 8.290 nan 0.000 0.513 181 S N 1.222 116.918 115.700 -0.006 0.000 2.546 181 S HA 0.438 4.936 4.470 0.048 0.000 0.290 181 S C 0.228 174.826 174.600 -0.004 0.000 1.290 181 S CA 0.671 58.870 58.200 -0.003 0.000 1.069 181 S CB 1.394 64.595 63.200 0.002 0.000 0.846 181 S HN 0.724 nan 8.310 nan 0.000 0.495 182 Q N 1.928 121.726 119.800 -0.003 0.000 2.300 182 Q HA 0.344 4.713 4.340 0.048 0.000 0.280 182 Q C -0.904 175.096 176.000 0.000 0.000 1.033 182 Q CA 0.313 56.113 55.803 -0.004 0.000 0.903 182 Q CB 0.666 29.402 28.738 -0.002 0.000 1.195 182 Q HN 0.678 nan 8.270 nan 0.000 0.386 183 V N 4.968 124.880 119.914 -0.003 0.000 2.495 183 V HA 0.316 4.465 4.120 0.048 0.000 0.298 183 V C -1.014 175.079 176.094 -0.002 0.000 1.031 183 V CA -0.964 61.338 62.300 0.004 0.000 0.871 183 V CB 1.747 33.572 31.823 0.003 0.000 0.988 183 V HN 0.638 nan 8.190 nan 0.000 0.432 184 L N 6.995 128.221 121.223 0.005 0.000 2.261 184 L HA 0.514 4.883 4.340 0.048 0.000 0.289 184 L C -0.217 176.649 176.870 -0.007 0.000 1.059 184 L CA 0.241 55.074 54.840 -0.012 0.000 0.816 184 L CB 1.286 43.331 42.059 -0.024 0.000 1.191 184 L HN 0.425 nan 8.230 nan 0.000 0.431 185 V N 5.344 125.243 119.914 -0.025 0.000 2.461 185 V HA 0.540 4.689 4.120 0.048 0.000 0.275 185 V C 0.423 176.479 176.094 -0.064 0.000 1.047 185 V CA -0.056 62.226 62.300 -0.030 0.000 0.955 185 V CB 1.296 33.094 31.823 -0.041 0.000 0.988 185 V HN 0.984 nan 8.190 nan 0.000 0.471 186 T N 1.925 116.449 114.554 -0.051 0.000 2.907 186 T HA 0.631 5.010 4.350 0.048 0.000 0.290 186 T C 0.139 174.680 174.700 -0.265 0.000 1.066 186 T CA -0.209 61.841 62.100 -0.084 0.000 1.012 186 T CB 1.908 70.773 68.868 -0.005 0.000 1.184 186 T HN 0.595 nan 8.240 nan 0.000 0.522 187 V N -2.922 116.843 119.914 -0.249 0.000 3.276 187 V HA 0.364 4.513 4.120 0.048 0.000 0.319 187 V C -0.081 176.056 176.094 0.072 0.000 1.476 187 V CA -0.462 61.581 62.300 -0.428 0.000 1.097 187 V CB -0.531 31.110 31.823 -0.304 0.000 0.988 187 V HN 0.928 nan 8.190 nan 0.000 0.473 188 D N 2.544 123.142 120.400 0.330 0.000 2.363 188 D HA 0.269 4.938 4.640 0.048 0.000 0.263 188 D C -1.001 175.661 176.300 0.603 0.000 1.258 188 D CA -1.237 52.993 54.000 0.384 0.000 0.907 188 D CB 1.613 42.508 40.800 0.158 0.000 1.107 188 D HN 0.118 nan 8.370 nan 0.000 0.495 189 P HA -0.291 nan 4.420 nan 0.000 0.219 189 P C 0.763 178.097 177.300 0.056 0.000 1.153 189 P CA 1.835 65.097 63.100 0.271 0.000 0.865 189 P CB 0.127 31.925 31.700 0.165 0.000 0.788 190 A N -2.132 120.776 122.820 0.146 0.000 1.970 190 A HA -0.049 4.300 4.320 0.048 0.000 0.216 190 A C 1.418 179.011 177.584 0.015 0.000 1.170 190 A CA 0.814 52.900 52.037 0.082 0.000 0.645 190 A CB -1.302 17.796 19.000 0.164 0.000 0.816 190 A HN 0.083 nan 8.150 nan 0.000 0.447 191 F N 0.301 120.155 119.950 -0.159 0.000 2.697 191 F HA 0.226 4.782 4.527 0.048 0.000 0.297 191 F C 1.765 177.264 175.800 -0.501 0.000 1.203 191 F CA -0.255 57.636 58.000 -0.182 0.000 1.421 191 F CB -0.581 38.427 39.000 0.013 0.000 1.033 191 F HN 0.231 nan 8.300 nan 0.000 0.512 192 R N -0.591 119.497 120.500 -0.687 0.000 2.170 192 R HA -0.163 4.206 4.340 0.048 0.000 0.242 192 R C 1.569 177.498 176.300 -0.618 0.000 1.145 192 R CA 1.846 57.183 56.100 -1.272 0.000 0.984 192 R CB -0.050 29.663 30.300 -0.979 0.000 0.869 192 R HN 0.214 nan 8.270 nan 0.000 0.455 193 T N -1.561 112.795 114.554 -0.331 0.000 3.080 193 T HA 0.258 4.637 4.350 0.048 0.000 0.280 193 T C 0.992 175.625 174.700 -0.110 0.000 0.926 193 T CA -0.433 61.564 62.100 -0.172 0.000 0.883 193 T CB 0.153 68.926 68.868 -0.159 0.000 1.194 193 T HN 0.175 nan 8.240 nan 0.000 0.541 194 R N 0.972 121.392 120.500 -0.134 0.000 2.148 194 R HA 0.097 4.465 4.340 0.048 0.000 0.227 194 R C 1.432 177.744 176.300 0.019 0.000 1.103 194 R CA 0.546 56.569 56.100 -0.128 0.000 0.983 194 R CB -0.411 29.673 30.300 -0.361 0.000 0.874 194 R HN 0.365 nan 8.270 nan 0.000 0.451 195 G N 1.618 110.482 108.800 0.107 0.000 2.469 195 G HA2 -0.106 3.882 3.960 0.048 0.000 0.229 195 G HA3 -0.106 3.882 3.960 0.048 0.000 0.229 195 G C -0.344 174.614 174.900 0.095 0.000 1.222 195 G CA 0.009 45.201 45.100 0.153 0.000 0.861 195 G HN 0.521 nan 8.290 nan 0.000 0.538 196 N N -1.024 117.735 118.700 0.098 0.000 3.344 196 N HA 0.536 5.304 4.740 0.048 0.000 0.296 196 N C 1.010 176.555 175.510 0.059 0.000 1.571 196 N CA -0.171 52.918 53.050 0.066 0.000 0.844 196 N CB 0.540 39.063 38.487 0.060 0.000 1.718 196 N HN 0.555 nan 8.380 nan 0.000 0.589 197 A N -0.859 121.987 122.820 0.043 0.000 2.148 197 A HA -0.162 4.187 4.320 0.048 0.000 0.222 197 A C 0.659 178.265 177.584 0.037 0.000 1.161 197 A CA 1.564 53.621 52.037 0.035 0.000 0.662 197 A CB -0.853 18.162 19.000 0.026 0.000 0.799 197 A HN 0.605 nan 8.150 nan 0.000 0.466 198 N N -1.252 117.477 118.700 0.048 0.000 2.197 198 N HA 0.126 4.894 4.740 0.048 0.000 0.228 198 N C -0.955 174.592 175.510 0.061 0.000 1.212 198 N CA 0.321 53.399 53.050 0.046 0.000 0.883 198 N CB 1.152 39.665 38.487 0.044 0.000 1.107 198 N HN 0.161 nan 8.380 nan 0.000 0.519 199 T N 0.477 115.079 114.554 0.081 0.000 3.548 199 T HA 0.242 4.620 4.350 0.048 0.000 0.329 199 T C -0.823 173.954 174.700 0.128 0.000 0.960 199 T CA -0.609 61.557 62.100 0.109 0.000 1.041 199 T CB 1.789 70.763 68.868 0.177 0.000 1.065 199 T HN -0.043 nan 8.240 nan 0.000 0.459 200 V N 1.127 121.109 119.914 0.113 0.000 2.448 200 V HA 0.858 5.007 4.120 0.048 0.000 0.295 200 V C -0.947 175.255 176.094 0.179 0.000 1.025 200 V CA -1.020 61.364 62.300 0.141 0.000 0.859 200 V CB 1.590 33.469 31.823 0.094 0.000 0.988 200 V HN 0.903 nan 8.190 nan 0.000 0.431 201 W N 4.468 125.798 121.300 0.049 0.000 2.433 201 W HA 0.772 5.461 4.660 0.048 0.000 0.315 201 W C -1.035 175.511 176.519 0.046 0.000 1.087 201 W CA -0.522 56.851 57.345 0.047 0.000 1.205 201 W CB 1.781 31.287 29.460 0.077 0.000 1.288 201 W HN 0.655 nan 8.180 nan 0.000 0.504 202 V N 5.765 125.421 119.914 -0.430 0.000 2.823 202 V HA 0.149 4.298 4.120 0.048 0.000 0.312 202 V C -0.194 175.425 176.094 -0.792 0.000 1.072 202 V CA -0.682 61.404 62.300 -0.357 0.000 0.937 202 V CB 2.237 33.925 31.823 -0.225 0.000 1.013 202 V HN 0.557 nan 8.190 nan 0.000 0.430 203 D N 1.776 121.926 120.400 -0.418 0.000 2.538 203 D HA 0.038 4.707 4.640 0.048 0.000 0.234 203 D C -0.422 175.792 176.300 -0.144 0.000 1.191 203 D CA 0.048 53.821 54.000 -0.378 0.000 0.828 203 D CB -0.120 40.658 40.800 -0.035 0.000 0.981 203 D HN 0.353 nan 8.370 nan 0.000 0.490 204 Y N 0.353 120.455 120.300 -0.329 0.000 2.609 204 Y HA 0.333 4.913 4.550 0.049 0.000 0.350 204 Y C -2.080 173.693 175.900 -0.210 0.000 1.050 204 Y CA -3.003 54.971 58.100 -0.209 0.000 1.290 204 Y CB 1.264 39.625 38.460 -0.164 0.000 1.094 204 Y HN -0.197 nan 8.280 nan 0.000 0.583 205 P HA -0.312 nan 4.420 nan 0.000 0.221 205 P C 1.195 178.206 177.300 -0.482 0.000 1.160 205 P CA 1.997 64.900 63.100 -0.328 0.000 0.933 205 P CB 0.447 32.040 31.700 -0.179 0.000 0.793 206 N N -0.671 117.612 118.700 -0.696 0.000 2.348 206 N HA -0.156 4.613 4.740 0.048 0.000 0.185 206 N C 1.738 176.824 175.510 -0.707 0.000 1.019 206 N CA 0.529 53.163 53.050 -0.693 0.000 0.880 206 N CB -0.872 37.270 38.487 -0.575 0.000 0.965 206 N HN 0.208 nan 8.380 nan 0.000 0.437 207 I N 0.949 120.954 120.570 -0.940 0.000 2.358 207 I HA -0.324 3.874 4.170 0.048 0.000 0.257 207 I C 1.886 177.871 176.117 -0.220 0.000 1.123 207 I CA 1.215 62.283 61.300 -0.387 0.000 1.393 207 I CB 0.153 38.032 38.000 -0.202 0.000 1.073 207 I HN 0.031 nan 8.210 nan 0.000 0.437 208 V N -1.350 118.421 119.914 -0.239 0.000 2.649 208 V HA -0.067 4.082 4.120 0.048 0.000 0.248 208 V C 2.520 178.540 176.094 -0.124 0.000 1.054 208 V CA 1.478 63.685 62.300 -0.155 0.000 1.073 208 V CB -0.868 30.865 31.823 -0.150 0.000 0.699 208 V HN 0.476 nan 8.190 nan 0.000 0.463 209 R N 0.551 120.965 120.500 -0.143 0.000 2.275 209 R HA 0.145 4.514 4.340 0.048 0.000 0.199 209 R C 1.301 177.559 176.300 -0.070 0.000 0.989 209 R CA 1.239 57.281 56.100 -0.097 0.000 1.016 209 R CB 0.361 30.603 30.300 -0.096 0.000 0.918 209 R HN 0.518 nan 8.270 nan 0.000 0.473 210 V N 0.354 120.225 119.914 -0.072 0.000 3.502 210 V HA 0.158 4.306 4.120 0.048 0.000 0.288 210 V C 0.156 176.245 176.094 -0.008 0.000 1.461 210 V CA -0.001 62.283 62.300 -0.027 0.000 1.029 210 V CB 1.502 33.327 31.823 0.002 0.000 0.843 210 V HN -0.104 nan 8.190 nan 0.000 0.438 211 V N 4.876 124.777 119.914 -0.021 0.000 2.320 211 V HA 0.333 4.482 4.120 0.048 0.000 0.265 211 V C -1.891 174.194 176.094 -0.015 0.000 1.048 211 V CA -1.571 60.724 62.300 -0.007 0.000 0.865 211 V CB 0.943 32.762 31.823 -0.005 0.000 1.043 211 V HN 0.312 nan 8.190 nan 0.000 0.474 212 P HA 0.152 nan 4.420 nan 0.000 0.272 212 P C -0.209 177.083 177.300 -0.012 0.000 1.240 212 P CA -0.195 62.898 63.100 -0.011 0.000 0.791 212 P CB 0.872 32.569 31.700 -0.005 0.000 0.978 213 V N 1.117 121.022 119.914 -0.014 0.000 2.434 213 V HA 0.283 4.431 4.120 0.048 0.000 0.281 213 V C 1.728 177.815 176.094 -0.011 0.000 1.005 213 V CA 1.556 63.847 62.300 -0.015 0.000 1.089 213 V CB -0.789 31.025 31.823 -0.015 0.000 0.978 213 V HN 1.101 nan 8.190 nan 0.000 0.474 214 G N 3.694 112.487 108.800 -0.013 0.000 2.176 214 G HA2 -0.127 3.862 3.960 0.048 0.000 0.232 214 G HA3 -0.127 3.862 3.960 0.048 0.000 0.232 214 G C 0.481 175.378 174.900 -0.005 0.000 0.986 214 G CA -0.313 44.781 45.100 -0.010 0.000 0.643 214 G HN 1.304 nan 8.290 nan 0.000 0.522 215 G N -0.193 108.606 108.800 -0.002 0.000 2.432 215 G HA2 0.531 4.520 3.960 0.048 0.000 0.257 215 G HA3 0.531 4.520 3.960 0.048 0.000 0.257 215 G C 0.220 175.124 174.900 0.007 0.000 1.238 215 G CA 0.003 45.110 45.100 0.010 0.000 0.838 215 G HN 0.538 nan 8.290 nan 0.000 0.547 216 R N 0.520 121.036 120.500 0.026 0.000 2.641 216 R HA 0.455 4.824 4.340 0.048 0.000 0.269 216 R C -0.248 176.080 176.300 0.047 0.000 1.074 216 R CA 0.003 56.110 56.100 0.011 0.000 1.133 216 R CB 0.394 30.742 30.300 0.081 0.000 1.029 216 R HN 0.415 nan 8.270 nan 0.000 0.488 217 I N 3.835 124.389 120.570 -0.026 0.000 2.534 217 I HA 0.214 4.413 4.170 0.048 0.000 0.286 217 I C -1.262 174.850 176.117 -0.009 0.000 1.094 217 I CA -0.726 60.602 61.300 0.047 0.000 1.055 217 I CB 1.367 39.374 38.000 0.012 0.000 1.225 217 I HN 0.552 nan 8.210 nan 0.000 0.435 218 Y N 6.145 126.455 120.300 0.015 0.000 2.419 218 Y HA 0.657 5.238 4.550 0.051 0.000 0.328 218 Y C 0.101 176.016 175.900 0.024 0.000 1.162 218 Y CA -0.737 57.376 58.100 0.021 0.000 1.174 218 Y CB 1.531 40.005 38.460 0.025 0.000 1.228 218 Y HN 0.300 nan 8.280 nan 0.000 0.473 219 I N 1.610 122.285 120.570 0.175 0.000 2.647 219 I HA 0.215 4.414 4.170 0.048 0.000 0.295 219 I C -1.268 174.922 176.117 0.122 0.000 1.078 219 I CA -0.982 60.390 61.300 0.120 0.000 1.048 219 I CB 1.992 40.035 38.000 0.073 0.000 1.239 219 I HN 0.646 nan 8.210 nan 0.000 0.421 220 D N 5.263 125.727 120.400 0.107 0.000 4.478 220 D HA -0.234 4.435 4.640 0.048 0.000 0.238 220 D C 0.328 176.688 176.300 0.100 0.000 1.056 220 D CA 1.195 55.252 54.000 0.095 0.000 1.245 220 D CB -0.356 40.490 40.800 0.078 0.000 0.794 220 D HN 0.814 nan 8.370 nan 0.000 0.394 221 D N 2.477 122.931 120.400 0.091 0.000 2.955 221 D HA -0.185 4.484 4.640 0.048 0.000 0.226 221 D C 0.986 177.337 176.300 0.085 0.000 1.178 221 D CA 3.145 57.190 54.000 0.075 0.000 0.808 221 D CB -1.273 39.566 40.800 0.064 0.000 1.099 221 D HN 1.709 nan 8.370 nan 0.000 0.421 222 G N -1.115 107.765 108.800 0.134 0.000 2.246 222 G HA2 -0.293 3.696 3.960 0.048 0.000 0.273 222 G HA3 -0.293 3.696 3.960 0.048 0.000 0.273 222 G C 0.892 175.966 174.900 0.290 0.000 1.055 222 G CA 0.482 45.740 45.100 0.263 0.000 0.851 222 G HN 0.566 nan 8.290 nan 0.000 0.500 223 L N -0.980 120.353 121.223 0.182 0.000 2.515 223 L HA 0.384 4.753 4.340 0.048 0.000 0.223 223 L C 1.108 178.026 176.870 0.080 0.000 1.079 223 L CA 0.063 54.974 54.840 0.119 0.000 0.857 223 L CB 0.071 42.179 42.059 0.082 0.000 1.050 223 L HN 0.208 nan 8.230 nan 0.000 0.476 224 I N -0.259 120.354 120.570 0.071 0.000 2.412 224 I HA 0.253 4.452 4.170 0.048 0.000 0.296 224 I C 0.019 176.084 176.117 -0.087 0.000 0.987 224 I CA 0.027 61.330 61.300 0.006 0.000 1.180 224 I CB 1.732 39.744 38.000 0.021 0.000 1.340 224 I HN -0.114 nan 8.210 nan 0.000 0.455 225 S N 7.511 123.111 115.700 -0.166 0.000 2.532 225 S HA 0.779 5.278 4.470 0.048 0.000 0.299 225 S C -1.141 173.316 174.600 -0.237 0.000 1.105 225 S CA -0.611 57.373 58.200 -0.360 0.000 1.018 225 S CB 0.975 63.933 63.200 -0.403 0.000 1.021 225 S HN 0.484 nan 8.310 nan 0.000 0.483 226 L N 4.429 125.505 121.223 -0.244 0.000 2.406 226 L HA 0.585 4.953 4.340 0.048 0.000 0.272 226 L C -0.991 175.809 176.870 -0.116 0.000 0.980 226 L CA -1.061 53.698 54.840 -0.134 0.000 0.831 226 L CB 2.151 44.162 42.059 -0.080 0.000 1.253 226 L HN 0.402 nan 8.230 nan 0.000 0.406 227 V N 3.796 123.659 119.914 -0.085 0.000 2.364 227 V HA 0.184 4.333 4.120 0.048 0.000 0.272 227 V C 0.490 176.560 176.094 -0.040 0.000 1.036 227 V CA -0.628 61.638 62.300 -0.058 0.000 0.880 227 V CB 1.891 33.685 31.823 -0.048 0.000 0.991 227 V HN 0.445 nan 8.190 nan 0.000 0.460 228 V N 6.812 126.707 119.914 -0.032 0.000 2.506 228 V HA -0.070 4.078 4.120 0.048 0.000 0.296 228 V C 1.235 177.314 176.094 -0.025 0.000 1.004 228 V CA 0.921 63.204 62.300 -0.028 0.000 1.150 228 V CB 0.584 32.392 31.823 -0.024 0.000 0.911 228 V HN 1.125 nan 8.190 nan 0.000 0.476 229 Q N 4.541 124.326 119.800 -0.025 0.000 2.387 229 Q HA 0.310 4.679 4.340 0.048 0.000 0.212 229 Q C 0.533 176.521 176.000 -0.020 0.000 0.925 229 Q CA 0.258 56.048 55.803 -0.022 0.000 0.901 229 Q CB 0.709 29.435 28.738 -0.021 0.000 1.020 229 Q HN 0.487 nan 8.270 nan 0.000 0.545 230 K N 0.476 120.862 120.400 -0.023 0.000 2.482 230 K HA 0.465 4.813 4.320 0.048 0.000 0.257 230 K C -1.678 174.904 176.600 -0.030 0.000 0.969 230 K CA -0.763 55.510 56.287 -0.024 0.000 0.842 230 K CB 2.633 35.120 32.500 -0.022 0.000 1.359 230 K HN 0.207 nan 8.250 nan 0.000 0.441 231 I N 1.950 122.501 120.570 -0.031 0.000 2.428 231 I HA 0.316 4.514 4.170 0.048 0.000 0.279 231 I C 0.290 176.386 176.117 -0.036 0.000 1.040 231 I CA -0.229 61.048 61.300 -0.038 0.000 1.171 231 I CB 0.645 38.621 38.000 -0.040 0.000 1.312 231 I HN 0.676 nan 8.210 nan 0.000 0.470 232 G N 6.998 115.775 108.800 -0.039 0.000 2.494 232 G HA2 0.317 4.306 3.960 0.048 0.000 0.270 232 G HA3 0.317 4.306 3.960 0.048 0.000 0.270 232 G C -1.485 173.390 174.900 -0.042 0.000 1.423 232 G CA -0.380 44.698 45.100 -0.036 0.000 1.055 232 G HN 0.496 nan 8.290 nan 0.000 0.536 233 P HA -0.002 nan 4.420 nan 0.000 0.217 233 P C 0.779 178.047 177.300 -0.053 0.000 1.154 233 P CA 1.304 64.379 63.100 -0.041 0.000 0.841 233 P CB 0.200 31.880 31.700 -0.032 0.000 0.788 234 E N -0.314 119.847 120.200 -0.065 0.000 2.465 234 E HA 0.480 4.859 4.350 0.048 0.000 0.195 234 E C 0.858 177.396 176.600 -0.103 0.000 1.028 234 E CA -0.405 55.943 56.400 -0.086 0.000 0.899 234 E CB -0.167 29.468 29.700 -0.108 0.000 1.032 234 E HN 0.296 nan 8.360 nan 0.000 0.468 235 G N -0.047 108.700 108.800 -0.088 0.000 2.357 235 G HA2 0.069 4.058 3.960 0.048 0.000 0.289 235 G HA3 0.069 4.058 3.960 0.048 0.000 0.289 235 G C -1.586 173.270 174.900 -0.074 0.000 1.302 235 G CA -0.912 44.134 45.100 -0.091 0.000 0.936 235 G HN 0.098 nan 8.290 nan 0.000 0.513 236 L N 1.031 122.210 121.223 -0.073 0.000 2.407 236 L HA 0.347 4.715 4.340 0.048 0.000 0.282 236 L C 0.353 177.195 176.870 -0.046 0.000 1.110 236 L CA -0.538 54.268 54.840 -0.057 0.000 0.863 236 L CB 0.783 42.808 42.059 -0.057 0.000 1.207 236 L HN 0.278 nan 8.230 nan 0.000 0.454 237 V N 3.136 123.027 119.914 -0.039 0.000 2.339 237 V HA 0.136 4.284 4.120 0.048 0.000 0.261 237 V C 0.868 176.945 176.094 -0.028 0.000 1.058 237 V CA -0.346 61.935 62.300 -0.031 0.000 0.897 237 V CB 0.685 32.491 31.823 -0.027 0.000 1.052 237 V HN 0.876 nan 8.190 nan 0.000 0.480 238 T N 2.137 116.675 114.554 -0.027 0.000 2.884 238 T HA 0.476 4.855 4.350 0.048 0.000 0.277 238 T C -0.364 174.320 174.700 -0.026 0.000 0.976 238 T CA -0.648 61.434 62.100 -0.029 0.000 0.956 238 T CB 1.939 70.786 68.868 -0.034 0.000 1.113 238 T HN 0.514 nan 8.240 nan 0.000 0.554 239 Q N 1.176 120.956 119.800 -0.032 0.000 2.347 239 Q HA 0.373 4.742 4.340 0.048 0.000 0.265 239 Q C -0.911 175.065 176.000 -0.040 0.000 1.024 239 Q CA -0.646 55.139 55.803 -0.030 0.000 0.731 239 Q CB 1.762 30.484 28.738 -0.027 0.000 1.245 239 Q HN 0.699 nan 8.270 nan 0.000 0.472 240 V N 4.640 124.534 119.914 -0.034 0.000 2.620 240 V HA -0.175 3.974 4.120 0.048 0.000 0.250 240 V C 1.593 177.658 176.094 -0.048 0.000 0.990 240 V CA 1.177 63.452 62.300 -0.041 0.000 1.196 240 V CB -0.453 31.355 31.823 -0.024 0.000 1.075 240 V HN 0.801 nan 8.190 nan 0.000 0.473 241 E N 3.743 123.900 120.200 -0.072 0.000 2.152 241 E HA -0.093 4.286 4.350 0.048 0.000 0.192 241 E C 0.662 177.223 176.600 -0.064 0.000 0.983 241 E CA 0.498 56.856 56.400 -0.070 0.000 0.818 241 E CB 0.320 29.965 29.700 -0.091 0.000 0.758 241 E HN 0.701 nan 8.360 nan 0.000 0.467 242 N N -0.073 118.578 118.700 -0.082 0.000 2.314 242 N HA 0.307 5.075 4.740 0.048 0.000 0.294 242 N C -0.734 174.756 175.510 -0.033 0.000 1.029 242 N CA -0.150 52.870 53.050 -0.051 0.000 0.845 242 N CB 1.883 40.339 38.487 -0.052 0.000 1.321 242 N HN 0.118 nan 8.380 nan 0.000 0.481 243 G N -0.556 108.236 108.800 -0.013 0.000 2.462 243 G HA2 0.764 4.753 3.960 0.048 0.000 0.319 243 G HA3 0.764 4.753 3.960 0.048 0.000 0.319 243 G C -0.274 174.630 174.900 0.007 0.000 1.171 243 G CA -0.484 44.613 45.100 -0.004 0.000 0.920 243 G HN 0.618 nan 8.290 nan 0.000 0.499 244 G N -1.951 106.856 108.800 0.012 0.000 2.356 244 G HA2 0.452 4.441 3.960 0.048 0.000 0.294 244 G HA3 0.452 4.441 3.960 0.048 0.000 0.294 244 G C -1.356 173.557 174.900 0.021 0.000 1.423 244 G CA -0.592 44.520 45.100 0.019 0.000 0.806 244 G HN 0.907 nan 8.290 nan 0.000 0.527 245 V N 0.671 120.599 119.914 0.023 0.000 2.485 245 V HA 0.354 4.502 4.120 0.048 0.000 0.287 245 V C 0.479 176.591 176.094 0.029 0.000 1.022 245 V CA 0.153 62.467 62.300 0.024 0.000 1.067 245 V CB 0.702 32.538 31.823 0.022 0.000 0.967 245 V HN 0.733 nan 8.190 nan 0.000 0.479 246 L N 5.979 127.221 121.223 0.031 0.000 2.317 246 L HA 0.895 5.264 4.340 0.048 0.000 0.281 246 L C 0.533 177.426 176.870 0.039 0.000 1.024 246 L CA 0.352 55.216 54.840 0.039 0.000 0.810 246 L CB 1.635 43.720 42.059 0.043 0.000 1.240 246 L HN 0.607 nan 8.230 nan 0.000 0.427 247 G N 1.657 110.483 108.800 0.043 0.000 3.019 247 G HA2 0.491 4.479 3.960 0.048 0.000 0.152 247 G HA3 0.491 4.479 3.960 0.048 0.000 0.152 247 G C -1.098 173.833 174.900 0.052 0.000 1.320 247 G CA -0.368 44.756 45.100 0.040 0.000 1.013 247 G HN 0.617 nan 8.290 nan 0.000 0.593 248 S N -0.944 114.787 115.700 0.052 0.000 2.536 248 S HA 0.505 5.003 4.470 0.048 0.000 0.287 248 S C 0.095 174.742 174.600 0.079 0.000 1.101 248 S CA -0.498 57.740 58.200 0.063 0.000 0.950 248 S CB 0.799 64.025 63.200 0.043 0.000 1.056 248 S HN 0.552 nan 8.310 nan 0.000 0.481 249 R N 1.332 121.894 120.500 0.103 0.000 3.251 249 R HA -0.162 4.207 4.340 0.048 0.000 0.249 249 R C -0.797 175.574 176.300 0.119 0.000 0.949 249 R CA 0.630 56.801 56.100 0.119 0.000 0.645 249 R CB -1.429 28.940 30.300 0.115 0.000 1.065 249 R HN 0.506 nan 8.270 nan 0.000 0.452 250 K N -0.368 120.095 120.400 0.106 0.000 2.123 250 K HA 0.452 4.801 4.320 0.048 0.000 0.248 250 K C 0.548 177.204 176.600 0.092 0.000 0.969 250 K CA 0.048 56.395 56.287 0.101 0.000 0.882 250 K CB 1.378 33.930 32.500 0.086 0.000 1.080 250 K HN 0.261 nan 8.250 nan 0.000 0.441 251 G N 0.712 109.569 108.800 0.095 0.000 2.403 251 G HA2 0.412 4.401 3.960 0.048 0.000 0.259 251 G HA3 0.412 4.401 3.960 0.048 0.000 0.259 251 G C -0.951 173.997 174.900 0.079 0.000 1.244 251 G CA -0.396 44.754 45.100 0.083 0.000 0.849 251 G HN 0.327 nan 8.290 nan 0.000 0.532 252 V N 3.246 123.194 119.914 0.055 0.000 2.540 252 V HA 0.425 4.574 4.120 0.048 0.000 0.302 252 V C -0.537 175.582 176.094 0.042 0.000 1.035 252 V CA -1.249 61.088 62.300 0.062 0.000 0.873 252 V CB 1.743 33.594 31.823 0.047 0.000 0.992 252 V HN 0.729 nan 8.190 nan 0.000 0.428 253 N N 4.452 123.201 118.700 0.083 0.000 2.342 253 N HA 0.594 5.363 4.740 0.048 0.000 0.293 253 N C -1.111 174.456 175.510 0.094 0.000 1.026 253 N CA -0.490 52.592 53.050 0.052 0.000 0.857 253 N CB 2.932 41.435 38.487 0.025 0.000 1.256 253 N HN 0.544 nan 8.380 nan 0.000 0.484 254 L N 2.687 123.939 121.223 0.050 0.000 2.599 254 L HA 0.375 4.744 4.340 0.048 0.000 0.241 254 L C -2.373 174.530 176.870 0.055 0.000 1.207 254 L CA -1.648 53.237 54.840 0.075 0.000 0.987 254 L CB 0.645 42.741 42.059 0.062 0.000 1.318 254 L HN 0.151 nan 8.230 nan 0.000 0.458 255 P HA 0.146 nan 4.420 nan 0.000 0.271 255 P C 1.090 178.408 177.300 0.030 0.000 1.218 255 P CA 0.333 63.448 63.100 0.025 0.000 0.780 255 P CB 1.050 32.746 31.700 -0.007 0.000 0.901 256 G N 0.794 109.599 108.800 0.010 0.000 2.200 256 G HA2 -0.202 3.787 3.960 0.048 0.000 0.268 256 G HA3 -0.202 3.787 3.960 0.048 0.000 0.268 256 G C 0.464 175.376 174.900 0.020 0.000 0.986 256 G CA 0.348 45.452 45.100 0.006 0.000 0.677 256 G HN 0.886 nan 8.290 nan 0.000 0.532 257 A N -0.207 122.630 122.820 0.029 0.000 2.279 257 A HA 0.709 5.058 4.320 0.048 0.000 0.303 257 A C 0.677 178.280 177.584 0.030 0.000 1.108 257 A CA 0.300 52.356 52.037 0.032 0.000 0.830 257 A CB 0.508 19.535 19.000 0.044 0.000 1.106 257 A HN 0.900 nan 8.150 nan 0.000 0.493 258 Q N 1.910 121.729 119.800 0.032 0.000 2.569 258 Q HA 0.389 4.757 4.340 0.048 0.000 0.226 258 Q C -1.031 174.993 176.000 0.039 0.000 1.136 258 Q CA -0.486 55.335 55.803 0.030 0.000 0.947 258 Q CB 0.018 28.772 28.738 0.027 0.000 1.218 258 Q HN 0.337 nan 8.270 nan 0.000 0.547 259 V N 3.295 123.224 119.914 0.024 0.000 2.673 259 V HA -0.083 4.066 4.120 0.048 0.000 0.303 259 V C 1.223 177.322 176.094 0.008 0.000 1.046 259 V CA 0.632 62.941 62.300 0.016 0.000 1.126 259 V CB 0.364 32.116 31.823 -0.118 0.000 0.934 259 V HN 0.844 nan 8.190 nan 0.000 0.487 260 D N 2.281 122.719 120.400 0.064 0.000 2.407 260 D HA 0.032 4.701 4.640 0.048 0.000 0.208 260 D C 0.672 176.979 176.300 0.011 0.000 1.083 260 D CA -0.509 53.519 54.000 0.047 0.000 0.844 260 D CB 0.256 41.105 40.800 0.082 0.000 0.967 260 D HN 0.359 nan 8.370 nan 0.000 0.506 261 L N 3.550 124.734 121.223 -0.066 0.000 2.640 261 L HA 0.070 4.439 4.340 0.048 0.000 0.280 261 L C -1.939 174.868 176.870 -0.106 0.000 1.229 261 L CA -0.577 54.172 54.840 -0.151 0.000 0.919 261 L CB -0.205 41.599 42.059 -0.425 0.000 1.168 261 L HN -0.052 nan 8.230 nan 0.000 0.496 262 P HA 0.097 nan 4.420 nan 0.000 0.271 262 P C 0.724 178.002 177.300 -0.037 0.000 1.220 262 P CA -0.029 63.051 63.100 -0.033 0.000 0.768 262 P CB 0.876 32.569 31.700 -0.013 0.000 0.848 263 G N 3.106 111.896 108.800 -0.017 0.000 2.529 263 G HA2 -0.197 3.791 3.960 0.048 0.000 0.219 263 G HA3 -0.197 3.791 3.960 0.048 0.000 0.219 263 G C 0.222 175.129 174.900 0.010 0.000 1.177 263 G CA 0.554 45.659 45.100 0.008 0.000 0.773 263 G HN 0.453 nan 8.290 nan 0.000 0.573 264 L N 1.775 123.001 121.223 0.005 0.000 2.283 264 L HA 0.454 4.822 4.340 0.048 0.000 0.281 264 L C 0.717 177.591 176.870 0.006 0.000 1.033 264 L CA -0.494 54.350 54.840 0.007 0.000 0.848 264 L CB 1.375 43.437 42.059 0.004 0.000 1.226 264 L HN 0.270 nan 8.230 nan 0.000 0.429 265 S N 1.593 117.298 115.700 0.009 0.000 2.686 265 S HA 0.283 4.782 4.470 0.048 0.000 0.270 265 S C 1.067 175.680 174.600 0.023 0.000 1.194 265 S CA -0.318 57.890 58.200 0.013 0.000 0.990 265 S CB 0.821 64.028 63.200 0.013 0.000 1.029 265 S HN 0.668 nan 8.310 nan 0.000 0.560 266 E N -0.113 120.104 120.200 0.028 0.000 2.058 266 E HA -0.239 4.140 4.350 0.048 0.000 0.194 266 E C 2.106 178.736 176.600 0.050 0.000 0.997 266 E CA 1.577 57.999 56.400 0.036 0.000 0.801 266 E CB -0.218 29.504 29.700 0.037 0.000 0.746 266 E HN 0.691 nan 8.360 nan 0.000 0.450 267 Q N 1.141 120.973 119.800 0.053 0.000 2.014 267 Q HA -0.217 4.151 4.340 0.048 0.000 0.207 267 Q C 1.579 177.631 176.000 0.086 0.000 0.993 267 Q CA 2.229 58.078 55.803 0.077 0.000 0.850 267 Q CB -0.372 28.407 28.738 0.067 0.000 0.916 267 Q HN 0.283 nan 8.270 nan 0.000 0.417 268 D N -0.744 119.690 120.400 0.057 0.000 2.154 268 D HA -0.194 4.475 4.640 0.048 0.000 0.190 268 D C 1.965 178.277 176.300 0.020 0.000 1.003 268 D CA 1.789 55.809 54.000 0.033 0.000 0.849 268 D CB -0.573 40.241 40.800 0.023 0.000 0.942 268 D HN 0.187 nan 8.370 nan 0.000 0.446 269 V N 1.101 121.031 119.914 0.027 0.000 2.252 269 V HA -0.292 3.856 4.120 0.048 0.000 0.249 269 V C 2.636 178.757 176.094 0.045 0.000 1.056 269 V CA 1.862 64.176 62.300 0.023 0.000 1.022 269 V CB -0.434 31.405 31.823 0.027 0.000 0.641 269 V HN 0.162 nan 8.190 nan 0.000 0.445 270 R N -0.294 120.258 120.500 0.087 0.000 2.096 270 R HA -0.218 4.151 4.340 0.048 0.000 0.240 270 R C 2.069 178.457 176.300 0.148 0.000 1.139 270 R CA 2.140 58.331 56.100 0.152 0.000 0.952 270 R CB -0.515 29.916 30.300 0.219 0.000 0.854 270 R HN 0.584 nan 8.270 nan 0.000 0.436 271 D N 0.408 120.867 120.400 0.100 0.000 2.097 271 D HA -0.134 4.534 4.640 0.048 0.000 0.195 271 D C 1.979 178.188 176.300 -0.151 0.000 0.989 271 D CA 1.041 55.004 54.000 -0.061 0.000 0.827 271 D CB -0.285 40.427 40.800 -0.148 0.000 0.966 271 D HN 0.182 nan 8.370 nan 0.000 0.456 272 L N 0.437 121.597 121.223 -0.105 0.000 2.083 272 L HA -0.141 4.227 4.340 0.048 0.000 0.209 272 L C 2.441 179.292 176.870 -0.031 0.000 1.083 272 L CA 0.861 55.644 54.840 -0.094 0.000 0.752 272 L CB -0.304 41.710 42.059 -0.075 0.000 0.899 272 L HN -0.063 nan 8.230 nan 0.000 0.433 273 R N -0.200 120.306 120.500 0.010 0.000 2.096 273 R HA -0.176 4.193 4.340 0.048 0.000 0.235 273 R C 2.140 178.473 176.300 0.056 0.000 1.127 273 R CA 1.479 57.595 56.100 0.028 0.000 0.968 273 R CB -1.190 29.142 30.300 0.052 0.000 0.861 273 R HN 0.337 nan 8.270 nan 0.000 0.440 274 F N 0.971 120.864 119.950 -0.096 0.000 2.075 274 F HA -0.109 4.446 4.527 0.047 0.000 0.297 274 F C 2.261 178.077 175.800 0.026 0.000 1.113 274 F CA 1.847 59.816 58.000 -0.051 0.000 1.218 274 F CB -0.759 38.057 39.000 -0.306 0.000 0.984 274 F HN 0.105 nan 8.300 nan 0.000 0.472 275 G N 0.568 109.461 108.800 0.155 0.000 2.574 275 G HA2 -0.317 3.672 3.960 0.048 0.000 0.220 275 G HA3 -0.317 3.672 3.960 0.048 0.000 0.220 275 G C 1.700 176.567 174.900 -0.056 0.000 1.173 275 G CA 1.748 46.862 45.100 0.025 0.000 0.772 275 G HN 0.382 nan 8.290 nan 0.000 0.585 276 V N 0.812 120.690 119.914 -0.061 0.000 2.233 276 V HA -0.215 3.933 4.120 0.048 0.000 0.247 276 V C 2.672 178.702 176.094 -0.107 0.000 1.050 276 V CA 2.388 64.645 62.300 -0.072 0.000 1.010 276 V CB -0.738 31.049 31.823 -0.061 0.000 0.637 276 V HN 0.496 nan 8.190 nan 0.000 0.444 277 E N -0.737 119.376 120.200 -0.145 0.000 2.147 277 E HA -0.260 4.118 4.350 0.048 0.000 0.199 277 E C 1.903 178.275 176.600 -0.381 0.000 1.005 277 E CA 1.603 57.852 56.400 -0.251 0.000 0.810 277 E CB -0.211 29.319 29.700 -0.283 0.000 0.736 277 E HN 0.723 nan 8.360 nan 0.000 0.460 278 H N -1.336 117.527 119.070 -0.345 0.000 2.551 278 H HA 0.149 4.734 4.556 0.048 0.000 0.271 278 H C 1.041 176.272 175.328 -0.160 0.000 0.984 278 H CA 0.617 56.481 56.048 -0.307 0.000 1.164 278 H CB 1.112 30.567 29.762 -0.511 0.000 1.437 278 H HN 0.295 nan 8.280 nan 0.000 0.550 279 G N 2.101 110.877 108.800 -0.039 0.000 2.198 279 G HA2 -0.298 3.691 3.960 0.048 0.000 0.257 279 G HA3 -0.298 3.691 3.960 0.048 0.000 0.257 279 G C 0.642 175.539 174.900 -0.006 0.000 1.042 279 G CA 0.447 45.533 45.100 -0.023 0.000 0.791 279 G HN 0.398 nan 8.290 nan 0.000 0.502 280 V N -2.959 116.949 119.914 -0.009 0.000 3.139 280 V HA 0.507 4.656 4.120 0.048 0.000 0.307 280 V C 1.045 177.114 176.094 -0.042 0.000 1.095 280 V CA 1.194 63.483 62.300 -0.018 0.000 1.160 280 V CB 1.018 32.825 31.823 -0.028 0.000 1.003 280 V HN 0.162 nan 8.190 nan 0.000 0.489 281 D N 1.741 122.107 120.400 -0.056 0.000 2.392 281 D HA 0.406 5.074 4.640 0.048 0.000 0.206 281 D C -0.031 176.206 176.300 -0.104 0.000 1.046 281 D CA 0.566 54.531 54.000 -0.059 0.000 0.865 281 D CB 0.300 41.078 40.800 -0.036 0.000 0.969 281 D HN 0.614 nan 8.370 nan 0.000 0.509 282 I N 0.508 120.972 120.570 -0.176 0.000 2.644 282 I HA 0.218 4.417 4.170 0.048 0.000 0.291 282 I C -1.282 174.622 176.117 -0.355 0.000 1.180 282 I CA -0.945 60.190 61.300 -0.274 0.000 1.040 282 I CB 2.991 40.742 38.000 -0.416 0.000 1.255 282 I HN -0.379 nan 8.210 nan 0.000 0.422 283 V N 5.790 125.539 119.914 -0.274 0.000 2.370 283 V HA 0.406 4.555 4.120 0.048 0.000 0.283 283 V C -0.674 175.323 176.094 -0.161 0.000 1.023 283 V CA -0.477 61.692 62.300 -0.218 0.000 0.857 283 V CB 1.164 32.913 31.823 -0.123 0.000 0.985 283 V HN 0.325 nan 8.190 nan 0.000 0.443 284 F N 3.389 123.319 119.950 -0.034 0.000 2.391 284 F HA 0.664 5.219 4.527 0.047 0.000 0.359 284 F C 0.682 176.458 175.800 -0.040 0.000 1.122 284 F CA -1.002 56.978 58.000 -0.033 0.000 1.120 284 F CB 1.281 40.267 39.000 -0.023 0.000 1.142 284 F HN 0.526 nan 8.300 nan 0.000 0.483 285 A N 2.853 125.755 122.820 0.138 0.000 2.260 285 A HA 0.558 4.907 4.320 0.048 0.000 0.308 285 A C 0.151 177.753 177.584 0.030 0.000 1.254 285 A CA -0.444 51.629 52.037 0.060 0.000 0.874 285 A CB 0.255 19.273 19.000 0.029 0.000 1.153 285 A HN 0.605 nan 8.150 nan 0.000 0.527 286 S N 1.197 116.919 115.700 0.036 0.000 2.548 286 S HA 0.459 4.957 4.470 0.048 0.000 0.277 286 S C -0.078 174.574 174.600 0.087 0.000 1.315 286 S CA 0.022 58.207 58.200 -0.025 0.000 1.050 286 S CB -0.492 62.758 63.200 0.084 0.000 0.918 286 S HN 0.770 nan 8.310 nan 0.000 0.497 287 F N 0.644 120.592 119.950 -0.003 0.000 3.080 287 F HA -0.179 4.379 4.527 0.052 0.000 0.292 287 F C 0.421 176.215 175.800 -0.011 0.000 0.891 287 F CA -0.289 57.704 58.000 -0.011 0.000 1.086 287 F CB -2.033 36.952 39.000 -0.025 0.000 1.095 287 F HN 0.262 nan 8.300 nan 0.000 0.633 288 V N 1.507 121.466 119.914 0.076 0.000 2.509 288 V HA -0.026 4.123 4.120 0.048 0.000 0.297 288 V C 1.369 177.497 176.094 0.056 0.000 1.014 288 V CA 1.281 63.610 62.300 0.049 0.000 1.127 288 V CB 0.968 32.796 31.823 0.009 0.000 0.925 288 V HN 0.491 nan 8.190 nan 0.000 0.480 289 R N 3.539 124.070 120.500 0.052 0.000 2.509 289 R HA 0.371 4.740 4.340 0.048 0.000 0.297 289 R C 0.020 176.331 176.300 0.017 0.000 0.951 289 R CA -0.461 55.666 56.100 0.045 0.000 1.103 289 R CB 0.394 30.731 30.300 0.061 0.000 1.283 289 R HN 0.700 nan 8.270 nan 0.000 0.534 290 K N -1.480 118.922 120.400 0.003 0.000 2.639 290 K HA 0.521 4.869 4.320 0.048 0.000 0.279 290 K C -0.252 176.334 176.600 -0.024 0.000 0.976 290 K CA -0.348 55.932 56.287 -0.012 0.000 0.861 290 K CB 1.107 33.604 32.500 -0.005 0.000 1.436 290 K HN -0.138 nan 8.250 nan 0.000 0.400 291 A N 1.266 124.064 122.820 -0.036 0.000 1.972 291 A HA -0.192 4.157 4.320 0.048 0.000 0.219 291 A C 2.125 179.690 177.584 -0.032 0.000 1.169 291 A CA 2.259 54.269 52.037 -0.044 0.000 0.635 291 A CB -1.080 17.887 19.000 -0.055 0.000 0.810 291 A HN 0.952 nan 8.150 nan 0.000 0.446 292 S N 0.314 116.001 115.700 -0.023 0.000 2.420 292 S HA -0.252 4.247 4.470 0.048 0.000 0.237 292 S C 1.358 175.949 174.600 -0.016 0.000 1.023 292 S CA 1.747 59.936 58.200 -0.018 0.000 0.991 292 S CB -0.575 62.618 63.200 -0.012 0.000 0.792 292 S HN 0.526 nan 8.310 nan 0.000 0.488 293 D N 1.036 121.429 120.400 -0.013 0.000 2.117 293 D HA -0.049 4.619 4.640 0.048 0.000 0.198 293 D C 2.159 178.451 176.300 -0.014 0.000 0.982 293 D CA 1.315 55.311 54.000 -0.007 0.000 0.828 293 D CB -0.628 40.175 40.800 0.005 0.000 0.967 293 D HN 0.426 nan 8.370 nan 0.000 0.464 294 V N 0.381 120.281 119.914 -0.023 0.000 2.548 294 V HA -0.049 4.100 4.120 0.048 0.000 0.249 294 V C 2.064 178.136 176.094 -0.036 0.000 1.055 294 V CA 1.859 64.141 62.300 -0.030 0.000 1.065 294 V CB -0.344 31.455 31.823 -0.039 0.000 0.681 294 V HN 0.128 nan 8.190 nan 0.000 0.462 295 A N 0.609 123.409 122.820 -0.033 0.000 1.883 295 A HA -0.090 4.258 4.320 0.048 0.000 0.217 295 A C 2.538 180.101 177.584 -0.035 0.000 1.186 295 A CA 2.616 54.632 52.037 -0.034 0.000 0.624 295 A CB -1.310 17.674 19.000 -0.027 0.000 0.822 295 A HN 1.030 nan 8.150 nan 0.000 0.444 296 A N -0.464 122.341 122.820 -0.026 0.000 1.852 296 A HA -0.147 4.202 4.320 0.048 0.000 0.217 296 A C 2.241 179.805 177.584 -0.033 0.000 1.215 296 A CA 2.383 54.406 52.037 -0.023 0.000 0.641 296 A CB -1.394 17.598 19.000 -0.014 0.000 0.838 296 A HN 0.562 nan 8.150 nan 0.000 0.450 297 V N -0.107 119.788 119.914 -0.032 0.000 2.250 297 V HA -0.340 3.809 4.120 0.048 0.000 0.250 297 V C 2.698 178.754 176.094 -0.063 0.000 1.060 297 V CA 2.644 64.919 62.300 -0.042 0.000 1.030 297 V CB -0.854 30.947 31.823 -0.038 0.000 0.643 297 V HN 0.631 nan 8.190 nan 0.000 0.445 298 R N -0.455 120.002 120.500 -0.071 0.000 2.103 298 R HA -0.221 4.148 4.340 0.048 0.000 0.242 298 R C 2.334 178.563 176.300 -0.119 0.000 1.142 298 R CA 1.705 57.742 56.100 -0.105 0.000 0.960 298 R CB -0.547 29.691 30.300 -0.104 0.000 0.858 298 R HN 0.561 nan 8.270 nan 0.000 0.439 299 A N 0.672 123.443 122.820 -0.081 0.000 1.849 299 A HA -0.217 4.131 4.320 0.048 0.000 0.217 299 A C 2.371 179.915 177.584 -0.066 0.000 1.202 299 A CA 2.074 54.070 52.037 -0.069 0.000 0.629 299 A CB -1.216 17.760 19.000 -0.041 0.000 0.834 299 A HN 0.518 nan 8.150 nan 0.000 0.447 300 A N -1.059 121.731 122.820 -0.051 0.000 1.927 300 A HA -0.150 4.199 4.320 0.048 0.000 0.220 300 A C 2.064 179.615 177.584 -0.055 0.000 1.185 300 A CA 1.992 54.004 52.037 -0.040 0.000 0.639 300 A CB -0.650 18.332 19.000 -0.031 0.000 0.820 300 A HN 0.476 nan 8.150 nan 0.000 0.451 301 L N -1.467 119.708 121.223 -0.080 0.000 2.079 301 L HA 0.089 4.458 4.340 0.048 0.000 0.210 301 L C 1.534 178.344 176.870 -0.099 0.000 1.081 301 L CA 1.658 56.441 54.840 -0.095 0.000 0.752 301 L CB -1.672 40.314 42.059 -0.120 0.000 0.896 301 L HN 0.887 nan 8.230 nan 0.000 0.433 302 G N -2.412 106.317 108.800 -0.119 0.000 2.795 302 G HA2 -0.205 3.783 3.960 0.048 0.000 0.664 302 G HA3 -0.205 3.783 3.960 0.048 0.000 0.664 302 G C -1.829 173.007 174.900 -0.107 0.000 1.381 302 G CA -0.274 44.772 45.100 -0.090 0.000 0.853 302 G HN 0.119 nan 8.290 nan 0.000 0.545 303 P HA 0.021 nan 4.420 nan 0.000 0.215 303 P C 1.540 178.904 177.300 0.107 0.000 1.157 303 P CA 1.785 64.937 63.100 0.087 0.000 0.863 303 P CB -0.063 31.684 31.700 0.078 0.000 0.787 304 E N -0.488 119.733 120.200 0.034 0.000 2.455 304 E HA -0.053 4.326 4.350 0.048 0.000 0.202 304 E C 1.060 177.669 176.600 0.016 0.000 1.045 304 E CA 1.137 57.549 56.400 0.021 0.000 0.872 304 E CB -0.670 29.024 29.700 -0.009 0.000 0.792 304 E HN 0.287 nan 8.360 nan 0.000 0.542 305 G N 0.324 109.124 108.800 -0.001 0.000 4.904 305 G HA2 0.182 4.171 3.960 0.048 0.000 0.265 305 G HA3 0.182 4.171 3.960 0.048 0.000 0.265 305 G C -0.206 174.673 174.900 -0.035 0.000 1.227 305 G CA -0.506 44.583 45.100 -0.019 0.000 0.926 305 G HN 0.079 nan 8.290 nan 0.000 0.581 306 H N 0.037 119.088 119.070 -0.033 0.000 2.524 306 H HA 0.037 4.621 4.556 0.047 0.000 0.282 306 H C 2.586 177.893 175.328 -0.035 0.000 1.016 306 H CA 1.411 57.439 56.048 -0.033 0.000 1.270 306 H CB 0.598 30.342 29.762 -0.030 0.000 1.394 306 H HN 0.465 nan 8.280 nan 0.000 0.568 307 G N 0.880 109.730 108.800 0.083 0.000 2.440 307 G HA2 -0.204 3.785 3.960 0.048 0.000 0.218 307 G HA3 -0.204 3.785 3.960 0.048 0.000 0.218 307 G C 0.696 175.597 174.900 0.001 0.000 1.154 307 G CA 0.307 45.426 45.100 0.032 0.000 0.767 307 G HN 0.284 nan 8.290 nan 0.000 0.552 308 I N 1.654 122.211 120.570 -0.021 0.000 2.533 308 I HA 0.086 4.285 4.170 0.048 0.000 0.284 308 I C -0.084 176.002 176.117 -0.052 0.000 1.109 308 I CA -0.660 60.612 61.300 -0.047 0.000 1.412 308 I CB 0.929 38.888 38.000 -0.068 0.000 1.396 308 I HN -0.098 nan 8.210 nan 0.000 0.543 309 K N 7.540 127.906 120.400 -0.056 0.000 2.451 309 K HA 0.267 4.616 4.320 0.048 0.000 0.280 309 K C -0.288 176.270 176.600 -0.069 0.000 1.020 309 K CA 0.236 56.490 56.287 -0.055 0.000 1.008 309 K CB 0.254 32.724 32.500 -0.049 0.000 0.917 309 K HN 0.480 nan 8.250 nan 0.000 0.478 310 I N 4.705 125.245 120.570 -0.049 0.000 2.312 310 I HA 0.188 4.387 4.170 0.048 0.000 0.290 310 I C 0.055 176.174 176.117 0.002 0.000 1.008 310 I CA -0.739 60.540 61.300 -0.036 0.000 1.226 310 I CB 0.889 38.865 38.000 -0.040 0.000 1.371 310 I HN 0.197 nan 8.210 nan 0.000 0.468 311 I N 5.267 125.874 120.570 0.061 0.000 2.347 311 I HA 0.151 4.350 4.170 0.048 0.000 0.283 311 I C 0.498 176.686 176.117 0.117 0.000 1.058 311 I CA -0.097 61.288 61.300 0.141 0.000 1.202 311 I CB 0.915 39.140 38.000 0.375 0.000 1.386 311 I HN 0.471 nan 8.210 nan 0.000 0.475 312 S N 6.608 122.332 115.700 0.040 0.000 2.481 312 S HA 0.122 4.621 4.470 0.048 0.000 0.282 312 S C 0.519 175.120 174.600 0.001 0.000 1.243 312 S CA -0.318 57.889 58.200 0.012 0.000 1.078 312 S CB 0.193 63.378 63.200 -0.025 0.000 0.916 312 S HN 0.319 nan 8.310 nan 0.000 0.495 313 K N 3.229 123.616 120.400 -0.022 0.000 2.368 313 K HA 0.176 4.525 4.320 0.048 0.000 0.282 313 K C -0.228 176.324 176.600 -0.081 0.000 1.035 313 K CA -0.076 56.159 56.287 -0.087 0.000 0.973 313 K CB 0.411 32.817 32.500 -0.157 0.000 0.957 313 K HN 0.443 nan 8.250 nan 0.000 0.474 314 I N 3.049 123.579 120.570 -0.068 0.000 2.321 314 I HA 0.153 4.352 4.170 0.048 0.000 0.291 314 I C 0.708 176.766 176.117 -0.099 0.000 0.998 314 I CA 0.201 61.477 61.300 -0.039 0.000 1.227 314 I CB 1.113 39.137 38.000 0.040 0.000 1.368 314 I HN 0.729 nan 8.210 nan 0.000 0.466 315 E N 4.011 124.152 120.200 -0.098 0.000 2.753 315 E HA 0.084 4.463 4.350 0.048 0.000 0.218 315 E C -0.677 175.947 176.600 0.041 0.000 0.956 315 E CA -0.157 56.163 56.400 -0.134 0.000 1.244 315 E CB 0.826 30.209 29.700 -0.529 0.000 1.114 315 E HN 0.853 nan 8.360 nan 0.000 0.530 316 N N -2.129 116.615 118.700 0.074 0.000 3.116 316 N HA 0.023 4.791 4.740 0.048 0.000 0.244 316 N C 0.216 175.795 175.510 0.115 0.000 1.485 316 N CA -0.635 52.486 53.050 0.118 0.000 0.884 316 N CB 0.441 39.031 38.487 0.173 0.000 1.415 316 N HN -0.171 nan 8.380 nan 0.000 0.524 317 H N -0.117 118.969 119.070 0.028 0.000 2.257 317 H HA -0.218 4.368 4.556 0.050 0.000 0.292 317 H C 1.180 176.524 175.328 0.027 0.000 1.075 317 H CA 2.777 58.835 56.048 0.017 0.000 1.212 317 H CB 0.069 29.837 29.762 0.011 0.000 1.354 317 H HN 0.823 nan 8.280 nan 0.000 0.497 318 E N -0.246 119.980 120.200 0.044 0.000 2.086 318 E HA -0.197 4.182 4.350 0.048 0.000 0.205 318 E C 2.419 178.998 176.600 -0.034 0.000 1.027 318 E CA 1.650 58.039 56.400 -0.018 0.000 0.830 318 E CB -0.606 29.117 29.700 0.038 0.000 0.751 318 E HN 0.592 nan 8.360 nan 0.000 0.456 319 G N 0.360 109.168 108.800 0.013 0.000 2.491 319 G HA2 -0.314 3.675 3.960 0.048 0.000 0.218 319 G HA3 -0.314 3.675 3.960 0.048 0.000 0.218 319 G C 1.710 176.630 174.900 0.034 0.000 1.180 319 G CA 1.351 46.470 45.100 0.030 0.000 0.774 319 G HN 0.290 nan 8.290 nan 0.000 0.562 320 V N 0.643 120.550 119.914 -0.011 0.000 2.332 320 V HA -0.158 3.991 4.120 0.048 0.000 0.248 320 V C 2.899 178.956 176.094 -0.062 0.000 1.055 320 V CA 2.060 64.340 62.300 -0.033 0.000 1.038 320 V CB -0.346 31.424 31.823 -0.090 0.000 0.651 320 V HN 0.168 nan 8.190 nan 0.000 0.450 321 K N 0.487 120.784 120.400 -0.170 0.000 2.097 321 K HA -0.048 4.301 4.320 0.048 0.000 0.205 321 K C 1.921 178.500 176.600 -0.035 0.000 1.050 321 K CA 1.255 57.451 56.287 -0.152 0.000 0.938 321 K CB -0.270 32.095 32.500 -0.226 0.000 0.718 321 K HN 0.469 nan 8.250 nan 0.000 0.442 322 R N -0.420 120.077 120.500 -0.006 0.000 2.388 322 R HA 0.077 4.446 4.340 0.048 0.000 0.247 322 R C 1.643 177.963 176.300 0.033 0.000 0.931 322 R CA -0.234 55.871 56.100 0.009 0.000 1.082 322 R CB -0.377 29.917 30.300 -0.011 0.000 1.135 322 R HN 0.102 nan 8.270 nan 0.000 0.525 323 F N 2.820 122.735 119.950 -0.058 0.000 2.184 323 F HA -0.277 4.270 4.527 0.033 0.000 0.301 323 F C 1.388 177.165 175.800 -0.038 0.000 1.076 323 F CA 1.727 59.697 58.000 -0.050 0.000 1.295 323 F CB 0.098 39.065 39.000 -0.055 0.000 1.026 323 F HN -0.037 nan 8.300 nan 0.000 0.494 324 D N 0.518 120.908 120.400 -0.017 0.000 2.097 324 D HA -0.221 4.448 4.640 0.048 0.000 0.195 324 D C 2.234 178.415 176.300 -0.199 0.000 0.989 324 D CA 1.821 55.748 54.000 -0.122 0.000 0.827 324 D CB -0.543 40.270 40.800 0.021 0.000 0.966 324 D HN 0.705 nan 8.370 nan 0.000 0.456 325 E N 0.736 120.859 120.200 -0.129 0.000 2.107 325 E HA -0.129 4.250 4.350 0.048 0.000 0.191 325 E C 2.250 178.756 176.600 -0.157 0.000 0.982 325 E CA 0.607 56.942 56.400 -0.109 0.000 0.809 325 E CB -0.473 29.189 29.700 -0.064 0.000 0.756 325 E HN 0.203 nan 8.360 nan 0.000 0.459 326 I N 1.831 122.281 120.570 -0.199 0.000 2.208 326 I HA -0.261 3.937 4.170 0.048 0.000 0.245 326 I C 2.622 178.553 176.117 -0.311 0.000 1.097 326 I CA 1.025 62.191 61.300 -0.223 0.000 1.363 326 I CB -0.337 37.540 38.000 -0.205 0.000 1.051 326 I HN 0.202 nan 8.210 nan 0.000 0.413 327 L N 0.369 121.281 121.223 -0.518 0.000 2.131 327 L HA -0.214 4.155 4.340 0.048 0.000 0.210 327 L C 2.427 179.144 176.870 -0.254 0.000 1.092 327 L CA 1.694 56.244 54.840 -0.484 0.000 0.759 327 L CB -0.309 41.365 42.059 -0.642 0.000 0.903 327 L HN 0.395 nan 8.230 nan 0.000 0.435 328 E N -0.899 119.178 120.200 -0.205 0.000 2.216 328 E HA -0.118 4.260 4.350 0.048 0.000 0.192 328 E C 1.739 178.273 176.600 -0.109 0.000 0.988 328 E CA 0.722 57.042 56.400 -0.134 0.000 0.834 328 E CB 0.376 30.014 29.700 -0.104 0.000 0.772 328 E HN 0.383 nan 8.360 nan 0.000 0.479 329 V N 0.362 120.210 119.914 -0.110 0.000 3.621 329 V HA 0.094 4.243 4.120 0.048 0.000 0.285 329 V C 0.424 176.471 176.094 -0.079 0.000 1.346 329 V CA 0.072 62.322 62.300 -0.082 0.000 1.104 329 V CB 0.810 32.591 31.823 -0.070 0.000 0.913 329 V HN 0.013 nan 8.190 nan 0.000 0.432 330 S N 0.055 115.699 115.700 -0.094 0.000 2.767 330 S HA 0.376 4.875 4.470 0.048 0.000 0.300 330 S C 0.461 175.019 174.600 -0.071 0.000 1.123 330 S CA -0.618 57.537 58.200 -0.075 0.000 0.992 330 S CB 1.402 64.556 63.200 -0.076 0.000 1.138 330 S HN 0.291 nan 8.310 nan 0.000 0.550 331 D N 0.147 120.516 120.400 -0.050 0.000 2.346 331 D HA 0.289 4.958 4.640 0.048 0.000 0.206 331 D C 0.848 177.124 176.300 -0.041 0.000 1.001 331 D CA 0.587 54.558 54.000 -0.049 0.000 0.871 331 D CB 0.395 41.173 40.800 -0.036 0.000 0.943 331 D HN 0.620 nan 8.370 nan 0.000 0.518 332 G N -0.208 108.579 108.800 -0.023 0.000 2.427 332 G HA2 0.458 4.447 3.960 0.048 0.000 0.306 332 G HA3 0.458 4.447 3.960 0.048 0.000 0.306 332 G C -1.947 172.962 174.900 0.014 0.000 1.280 332 G CA -0.471 44.630 45.100 0.002 0.000 0.837 332 G HN -0.054 nan 8.290 nan 0.000 0.482 333 I N 0.340 120.936 120.570 0.043 0.000 2.775 333 I HA 0.485 4.683 4.170 0.048 0.000 0.295 333 I C -0.866 175.266 176.117 0.025 0.000 1.287 333 I CA -0.603 60.728 61.300 0.051 0.000 1.029 333 I CB 2.072 40.147 38.000 0.125 0.000 1.282 333 I HN 0.606 nan 8.210 nan 0.000 0.426 334 M N 5.675 125.265 119.600 -0.016 0.000 2.181 334 M HA 0.440 4.949 4.480 0.048 0.000 0.323 334 M C -1.200 175.056 176.300 -0.073 0.000 1.004 334 M CA -0.813 54.430 55.300 -0.094 0.000 0.941 334 M CB 1.634 34.104 32.600 -0.216 0.000 1.579 334 M HN 0.243 nan 8.290 nan 0.000 0.427 335 V N 4.877 124.749 119.914 -0.070 0.000 2.338 335 V HA 0.224 4.373 4.120 0.048 0.000 0.255 335 V C 0.602 176.642 176.094 -0.091 0.000 1.082 335 V CA -0.409 61.852 62.300 -0.065 0.000 0.951 335 V CB 0.237 32.030 31.823 -0.050 0.000 1.102 335 V HN 0.885 nan 8.190 nan 0.000 0.489 336 A N 5.263 128.016 122.820 -0.111 0.000 2.915 336 A HA 0.308 4.656 4.320 0.048 0.000 0.292 336 A C 1.495 179.022 177.584 -0.096 0.000 1.632 336 A CA -0.329 51.628 52.037 -0.133 0.000 1.337 336 A CB -0.410 18.471 19.000 -0.199 0.000 1.111 336 A HN 0.850 nan 8.150 nan 0.000 0.569 337 R N 1.370 121.830 120.500 -0.067 0.000 2.159 337 R HA -0.132 4.237 4.340 0.048 0.000 0.237 337 R C 2.291 178.570 176.300 -0.035 0.000 1.131 337 R CA 1.549 57.624 56.100 -0.041 0.000 0.982 337 R CB -0.196 30.090 30.300 -0.025 0.000 0.868 337 R HN 0.730 nan 8.270 nan 0.000 0.453 338 G N 1.122 109.897 108.800 -0.041 0.000 2.679 338 G HA2 -0.305 3.684 3.960 0.048 0.000 0.217 338 G HA3 -0.305 3.684 3.960 0.048 0.000 0.217 338 G C 0.944 175.834 174.900 -0.018 0.000 1.267 338 G CA 1.378 46.464 45.100 -0.023 0.000 0.799 338 G HN 0.262 nan 8.290 nan 0.000 0.606 339 D N -0.011 120.373 120.400 -0.026 0.000 2.162 339 D HA -0.034 4.634 4.640 0.048 0.000 0.203 339 D C 2.485 178.789 176.300 0.007 0.000 0.967 339 D CA 0.497 54.513 54.000 0.027 0.000 0.840 339 D CB -0.045 40.803 40.800 0.081 0.000 0.972 339 D HN 0.191 nan 8.370 nan 0.000 0.482 340 L N 1.233 122.440 121.223 -0.027 0.000 2.191 340 L HA -0.017 4.352 4.340 0.048 0.000 0.212 340 L C 1.971 178.829 176.870 -0.020 0.000 1.103 340 L CA 1.587 56.418 54.840 -0.016 0.000 0.769 340 L CB -0.540 41.499 42.059 -0.034 0.000 0.908 340 L HN -0.035 nan 8.230 nan 0.000 0.438 341 G N -1.349 107.434 108.800 -0.029 0.000 3.026 341 G HA2 0.094 4.083 3.960 0.048 0.000 0.208 341 G HA3 0.094 4.083 3.960 0.048 0.000 0.208 341 G C 1.208 176.065 174.900 -0.072 0.000 1.169 341 G CA 0.495 45.576 45.100 -0.032 0.000 0.788 341 G HN 0.495 nan 8.290 nan 0.000 0.533 342 I N -1.197 119.312 120.570 -0.102 0.000 4.607 342 I HA 0.135 4.334 4.170 0.048 0.000 0.324 342 I C 1.594 177.567 176.117 -0.239 0.000 1.279 342 I CA 0.005 61.167 61.300 -0.231 0.000 1.286 342 I CB 0.328 38.193 38.000 -0.224 0.000 1.265 342 I HN -0.064 nan 8.210 nan 0.000 0.446 343 E N 2.180 122.319 120.200 -0.101 0.000 2.274 343 E HA 0.078 4.456 4.350 0.048 0.000 0.194 343 E C 0.741 177.316 176.600 -0.043 0.000 0.996 343 E CA 0.777 57.150 56.400 -0.045 0.000 0.840 343 E CB 0.441 30.163 29.700 0.038 0.000 0.772 343 E HN 0.590 nan 8.360 nan 0.000 0.491 344 I N -2.795 117.748 120.570 -0.046 0.000 3.145 344 I HA 0.511 4.709 4.170 0.048 0.000 0.313 344 I C -2.742 173.348 176.117 -0.046 0.000 1.122 344 I CA -2.966 58.310 61.300 -0.040 0.000 0.987 344 I CB 2.154 40.164 38.000 0.017 0.000 1.236 344 I HN -0.368 nan 8.210 nan 0.000 0.453 345 P HA 0.106 nan 4.420 nan 0.000 0.267 345 P C 0.182 177.483 177.300 0.002 0.000 1.200 345 P CA 0.008 63.101 63.100 -0.012 0.000 0.772 345 P CB 0.847 32.549 31.700 0.003 0.000 0.855 346 A N 2.613 125.438 122.820 0.009 0.000 2.119 346 A HA -0.142 4.207 4.320 0.048 0.000 0.217 346 A C 1.447 179.070 177.584 0.064 0.000 1.153 346 A CA 1.173 53.225 52.037 0.025 0.000 0.692 346 A CB -0.794 18.218 19.000 0.020 0.000 0.799 346 A HN 0.563 nan 8.150 nan 0.000 0.458 347 E N 0.314 120.559 120.200 0.074 0.000 2.478 347 E HA -0.038 4.340 4.350 0.048 0.000 0.198 347 E C 1.499 178.215 176.600 0.194 0.000 1.046 347 E CA 0.915 57.396 56.400 0.135 0.000 0.870 347 E CB -0.092 29.675 29.700 0.111 0.000 0.818 347 E HN 0.613 nan 8.360 nan 0.000 0.527 348 K N 0.002 120.455 120.400 0.088 0.000 2.348 348 K HA 0.101 4.450 4.320 0.048 0.000 0.194 348 K C 1.739 178.293 176.600 -0.077 0.000 1.052 348 K CA 0.254 56.536 56.287 -0.008 0.000 1.004 348 K CB 0.358 32.843 32.500 -0.025 0.000 0.873 348 K HN -0.043 nan 8.250 nan 0.000 0.523 349 V N 2.369 122.288 119.914 0.007 0.000 2.236 349 V HA -0.351 3.798 4.120 0.048 0.000 0.255 349 V C 2.175 178.248 176.094 -0.036 0.000 1.068 349 V CA 2.450 64.746 62.300 -0.006 0.000 1.044 349 V CB -0.970 30.875 31.823 0.036 0.000 0.653 349 V HN 0.411 nan 8.190 nan 0.000 0.448 350 F N 0.498 120.433 119.950 -0.025 0.000 2.323 350 F HA -0.163 4.393 4.527 0.047 0.000 0.301 350 F C 1.711 177.491 175.800 -0.035 0.000 1.060 350 F CA 1.644 59.627 58.000 -0.027 0.000 1.398 350 F CB -0.874 38.116 39.000 -0.017 0.000 1.075 350 F HN 0.138 nan 8.300 nan 0.000 0.540 351 L N 0.194 120.906 121.223 -0.851 0.000 2.221 351 L HA 0.203 4.572 4.340 0.048 0.000 0.202 351 L C 2.917 179.589 176.870 -0.331 0.000 1.074 351 L CA 0.710 55.148 54.840 -0.669 0.000 0.795 351 L CB -1.199 40.451 42.059 -0.681 0.000 0.960 351 L HN 0.203 nan 8.230 nan 0.000 0.458 352 A N 0.260 122.931 122.820 -0.250 0.000 1.865 352 A HA -0.309 4.040 4.320 0.048 0.000 0.217 352 A C 2.276 179.748 177.584 -0.185 0.000 1.191 352 A CA 2.159 54.077 52.037 -0.198 0.000 0.623 352 A CB -0.772 18.147 19.000 -0.135 0.000 0.826 352 A HN 0.492 nan 8.150 nan 0.000 0.444 353 Q N -0.150 119.577 119.800 -0.123 0.000 1.998 353 Q HA -0.282 4.087 4.340 0.048 0.000 0.209 353 Q C 2.031 177.974 176.000 -0.095 0.000 1.002 353 Q CA 2.356 58.109 55.803 -0.084 0.000 0.858 353 Q CB -0.269 28.457 28.738 -0.019 0.000 0.932 353 Q HN 0.647 nan 8.270 nan 0.000 0.416 354 K N -0.073 120.278 120.400 -0.081 0.000 2.113 354 K HA -0.184 4.165 4.320 0.048 0.000 0.208 354 K C 2.210 178.744 176.600 -0.110 0.000 1.047 354 K CA 1.541 57.791 56.287 -0.062 0.000 0.928 354 K CB -0.307 32.178 32.500 -0.025 0.000 0.716 354 K HN 0.443 nan 8.250 nan 0.000 0.446 355 M N 0.503 119.997 119.600 -0.177 0.000 2.132 355 M HA -0.126 4.383 4.480 0.048 0.000 0.263 355 M C 1.928 178.050 176.300 -0.296 0.000 1.065 355 M CA 1.650 56.818 55.300 -0.220 0.000 1.122 355 M CB -0.089 32.350 32.600 -0.268 0.000 1.365 355 M HN 0.172 nan 8.290 nan 0.000 0.411 356 M N -0.388 118.995 119.600 -0.360 0.000 2.236 356 M HA -0.102 4.407 4.480 0.048 0.000 0.266 356 M C 2.072 178.280 176.300 -0.153 0.000 1.070 356 M CA 1.082 56.099 55.300 -0.472 0.000 1.137 356 M CB -0.272 32.083 32.600 -0.408 0.000 1.378 356 M HN 0.233 nan 8.290 nan 0.000 0.426 357 I N 0.085 120.603 120.570 -0.087 0.000 2.179 357 I HA -0.208 3.991 4.170 0.048 0.000 0.242 357 I C 2.568 178.690 176.117 0.008 0.000 1.088 357 I CA 1.522 62.814 61.300 -0.013 0.000 1.357 357 I CB -0.982 37.013 38.000 -0.009 0.000 1.051 357 I HN 0.361 nan 8.210 nan 0.000 0.409 358 G N 0.645 109.433 108.800 -0.021 0.000 2.480 358 G HA2 -0.265 3.724 3.960 0.048 0.000 0.216 358 G HA3 -0.265 3.724 3.960 0.048 0.000 0.216 358 G C 1.763 176.686 174.900 0.038 0.000 1.200 358 G CA 0.678 45.778 45.100 0.001 0.000 0.782 358 G HN 0.246 nan 8.290 nan 0.000 0.554 359 R N -0.656 119.860 120.500 0.026 0.000 2.097 359 R HA -0.095 4.274 4.340 0.048 0.000 0.236 359 R C 2.741 179.149 176.300 0.180 0.000 1.135 359 R CA 1.530 57.704 56.100 0.123 0.000 0.934 359 R CB -1.116 29.306 30.300 0.203 0.000 0.846 359 R HN 0.391 nan 8.270 nan 0.000 0.431 360 C N 0.588 120.013 119.300 0.209 0.000 2.336 360 C HA -0.232 4.257 4.460 0.048 0.000 0.275 360 C C 2.293 177.362 174.990 0.132 0.000 1.175 360 C CA 1.365 60.479 59.018 0.161 0.000 1.771 360 C CB -1.344 26.484 27.740 0.146 0.000 2.030 360 C HN 0.609 nan 8.230 nan 0.000 0.442 361 N N -0.113 118.667 118.700 0.134 0.000 2.049 361 N HA -0.242 4.527 4.740 0.048 0.000 0.198 361 N C 1.560 177.269 175.510 0.331 0.000 1.030 361 N CA 1.746 54.908 53.050 0.186 0.000 0.870 361 N CB -0.354 38.206 38.487 0.121 0.000 1.045 361 N HN 0.428 nan 8.380 nan 0.000 0.434 362 L N 1.148 122.524 121.223 0.256 0.000 1.989 362 L HA -0.168 4.201 4.340 0.048 0.000 0.211 362 L C 2.315 179.511 176.870 0.542 0.000 1.071 362 L CA 1.582 56.617 54.840 0.324 0.000 0.749 362 L CB -0.413 41.760 42.059 0.189 0.000 0.890 362 L HN 0.129 nan 8.230 nan 0.000 0.431 363 A N -1.024 121.945 122.820 0.249 0.000 2.178 363 A HA 0.096 4.444 4.320 0.048 0.000 0.218 363 A C 1.725 179.046 177.584 -0.439 0.000 1.157 363 A CA 1.010 53.056 52.037 0.015 0.000 0.689 363 A CB -1.034 17.953 19.000 -0.022 0.000 0.787 363 A HN 0.751 nan 8.150 nan 0.000 0.465 364 G N -1.116 107.353 108.800 -0.551 0.000 2.147 364 G HA2 -0.248 3.740 3.960 0.048 0.000 0.244 364 G HA3 -0.248 3.740 3.960 0.048 0.000 0.244 364 G C 0.010 174.568 174.900 -0.571 0.000 1.005 364 G CA 0.559 44.836 45.100 -1.372 0.000 0.713 364 G HN 0.610 nan 8.290 nan 0.000 0.515 365 K N 0.519 120.760 120.400 -0.266 0.000 2.221 365 K HA 0.502 4.851 4.320 0.048 0.000 0.258 365 K C -2.787 173.785 176.600 -0.048 0.000 0.944 365 K CA -2.115 54.084 56.287 -0.146 0.000 0.823 365 K CB 2.436 34.865 32.500 -0.117 0.000 1.113 365 K HN -0.039 nan 8.250 nan 0.000 0.431 366 P HA 0.068 nan 4.420 nan 0.000 0.271 366 P C -0.887 176.432 177.300 0.031 0.000 1.216 366 P CA -0.403 62.705 63.100 0.013 0.000 0.771 366 P CB 0.816 32.529 31.700 0.022 0.000 0.864 367 V N 4.553 124.491 119.914 0.039 0.000 2.656 367 V HA 0.453 4.602 4.120 0.048 0.000 0.307 367 V C -0.878 175.228 176.094 0.020 0.000 1.051 367 V CA -0.862 61.461 62.300 0.038 0.000 0.893 367 V CB 2.367 34.218 31.823 0.047 0.000 0.999 367 V HN 0.167 nan 8.190 nan 0.000 0.426 368 V N 5.687 125.597 119.914 -0.006 0.000 2.459 368 V HA 0.431 4.579 4.120 0.048 0.000 0.295 368 V C -0.017 176.040 176.094 -0.062 0.000 1.029 368 V CA -0.615 61.657 62.300 -0.045 0.000 0.874 368 V CB 1.512 33.264 31.823 -0.118 0.000 0.985 368 V HN 1.040 nan 8.190 nan 0.000 0.438 369 C N 5.613 124.884 119.300 -0.049 0.000 2.285 369 C HA 0.875 5.363 4.460 0.048 0.000 0.335 369 C C 0.520 175.472 174.990 -0.063 0.000 1.267 369 C CA -0.185 58.805 59.018 -0.046 0.000 1.762 369 C CB -0.579 27.149 27.740 -0.020 0.000 2.365 369 C HN 1.088 nan 8.230 nan 0.000 0.527 370 A N 4.845 127.619 122.820 -0.075 0.000 2.356 370 A HA 0.910 5.259 4.320 0.048 0.000 0.323 370 A C 0.037 177.588 177.584 -0.056 0.000 1.119 370 A CA -0.093 51.891 52.037 -0.087 0.000 0.790 370 A CB 0.778 19.693 19.000 -0.141 0.000 1.273 370 A HN 1.583 nan 8.150 nan 0.000 0.452 371 T N 1.706 116.234 114.554 -0.044 0.000 0.618 371 T HA -0.102 4.276 4.350 0.048 0.000 0.766 371 T C -0.036 174.659 174.700 -0.009 0.000 0.991 371 T CA 0.756 62.842 62.100 -0.025 0.000 4.037 371 T CB -1.348 67.501 68.868 -0.032 0.000 2.281 371 T HN 1.512 nan 8.240 nan 0.000 0.395 372 Q N 0.071 119.873 119.800 0.003 0.000 2.494 372 Q HA -0.232 4.136 4.340 0.048 0.000 0.272 372 Q C 1.226 177.231 176.000 0.008 0.000 1.145 372 Q CA 1.403 57.212 55.803 0.009 0.000 0.943 372 Q CB -1.394 27.350 28.738 0.010 0.000 1.338 372 Q HN 0.859 nan 8.270 nan 0.000 0.492 373 M N -0.884 118.720 119.600 0.007 0.000 2.419 373 M HA -0.037 4.472 4.480 0.048 0.000 0.264 373 M C 0.998 177.304 176.300 0.011 0.000 1.082 373 M CA 1.075 56.380 55.300 0.007 0.000 1.119 373 M CB 0.263 32.866 32.600 0.005 0.000 1.398 373 M HN 0.179 nan 8.290 nan 0.000 0.453 374 L N -1.190 120.043 121.223 0.016 0.000 3.386 374 L HA 0.183 4.552 4.340 0.048 0.000 0.307 374 L C 1.448 178.333 176.870 0.026 0.000 1.235 374 L CA 0.280 55.131 54.840 0.019 0.000 1.056 374 L CB 0.041 42.114 42.059 0.023 0.000 1.453 374 L HN 0.023 nan 8.230 nan 0.000 0.615 375 E N 0.585 120.801 120.200 0.027 0.000 2.571 375 E HA -0.431 3.948 4.350 0.048 0.000 0.249 375 E C 2.001 178.625 176.600 0.039 0.000 1.061 375 E CA 2.663 59.083 56.400 0.032 0.000 1.264 375 E CB -0.581 29.135 29.700 0.027 0.000 1.145 375 E HN 0.617 nan 8.360 nan 0.000 0.484 376 S N 0.421 116.139 115.700 0.030 0.000 2.402 376 S HA -0.175 4.324 4.470 0.048 0.000 0.233 376 S C 2.037 176.667 174.600 0.051 0.000 1.030 376 S CA 1.830 60.050 58.200 0.032 0.000 1.003 376 S CB -0.473 62.735 63.200 0.015 0.000 0.813 376 S HN 0.271 nan 8.310 nan 0.000 0.477 377 M N 0.640 120.269 119.600 0.049 0.000 2.435 377 M HA 0.031 4.540 4.480 0.048 0.000 0.262 377 M C 1.927 178.340 176.300 0.190 0.000 1.065 377 M CA 1.037 56.390 55.300 0.089 0.000 1.076 377 M CB -0.783 31.852 32.600 0.059 0.000 1.403 377 M HN 0.335 nan 8.290 nan 0.000 0.454 378 I N -0.113 120.533 120.570 0.127 0.000 2.315 378 I HA -0.289 3.910 4.170 0.048 0.000 0.251 378 I C 1.721 177.926 176.117 0.147 0.000 1.125 378 I CA 1.322 62.692 61.300 0.116 0.000 1.392 378 I CB -0.140 37.901 38.000 0.068 0.000 1.065 378 I HN 0.296 nan 8.210 nan 0.000 0.424 379 T N -1.233 113.421 114.554 0.166 0.000 2.959 379 T HA 0.199 4.578 4.350 0.048 0.000 0.254 379 T C 0.390 175.253 174.700 0.273 0.000 1.003 379 T CA -0.013 62.187 62.100 0.168 0.000 0.950 379 T CB 0.584 69.511 68.868 0.097 0.000 1.090 379 T HN 0.063 nan 8.240 nan 0.000 0.503 380 K N 1.218 121.768 120.400 0.250 0.000 2.435 380 K HA 0.393 4.742 4.320 0.048 0.000 0.251 380 K C -2.363 174.021 176.600 -0.360 0.000 0.954 380 K CA -2.258 54.073 56.287 0.073 0.000 0.820 380 K CB 2.555 35.057 32.500 0.004 0.000 1.292 380 K HN -0.280 nan 8.250 nan 0.000 0.436 381 P HA 0.038 nan 4.420 nan 0.000 0.245 381 P C -0.559 176.427 177.300 -0.523 0.000 1.206 381 P CA 0.461 62.839 63.100 -1.203 0.000 0.781 381 P CB 0.544 31.691 31.700 -0.920 0.000 0.994 382 R N -0.209 120.119 120.500 -0.288 0.000 2.795 382 R HA 0.547 4.916 4.340 0.048 0.000 0.275 382 R C -2.897 173.346 176.300 -0.095 0.000 0.981 382 R CA -2.425 53.579 56.100 -0.160 0.000 0.917 382 R CB 0.320 30.552 30.300 -0.113 0.000 1.202 382 R HN -0.093 nan 8.270 nan 0.000 0.469 383 P HA 0.169 nan 4.420 nan 0.000 0.278 383 P C -0.089 177.193 177.300 -0.029 0.000 1.258 383 P CA -0.415 62.663 63.100 -0.036 0.000 0.811 383 P CB 0.421 32.107 31.700 -0.024 0.000 1.063 384 T N -0.948 113.595 114.554 -0.018 0.000 2.766 384 T HA 0.165 4.544 4.350 0.048 0.000 0.295 384 T C 1.366 176.057 174.700 -0.015 0.000 1.024 384 T CA -0.474 61.618 62.100 -0.015 0.000 1.018 384 T CB 0.399 69.262 68.868 -0.008 0.000 1.002 384 T HN 0.136 nan 8.240 nan 0.000 0.532 385 R N 1.090 121.581 120.500 -0.015 0.000 2.081 385 R HA -0.001 4.367 4.340 0.048 0.000 0.235 385 R C 2.793 179.085 176.300 -0.014 0.000 1.131 385 R CA 1.612 57.703 56.100 -0.015 0.000 0.960 385 R CB -1.960 28.330 30.300 -0.016 0.000 0.856 385 R HN 0.873 nan 8.270 nan 0.000 0.436 386 A N 1.564 124.377 122.820 -0.013 0.000 1.892 386 A HA -0.245 4.103 4.320 0.048 0.000 0.218 386 A C 2.106 179.685 177.584 -0.008 0.000 1.188 386 A CA 1.950 53.980 52.037 -0.012 0.000 0.631 386 A CB -0.427 18.567 19.000 -0.010 0.000 0.822 386 A HN 0.452 nan 8.150 nan 0.000 0.447 387 E N -1.241 118.955 120.200 -0.006 0.000 2.015 387 E HA -0.105 4.274 4.350 0.048 0.000 0.191 387 E C 2.134 178.733 176.600 -0.002 0.000 0.991 387 E CA 1.357 57.755 56.400 -0.002 0.000 0.802 387 E CB -0.547 29.152 29.700 -0.000 0.000 0.759 387 E HN 0.519 nan 8.360 nan 0.000 0.447 388 T N 0.801 115.352 114.554 -0.006 0.000 2.527 388 T HA -0.315 4.064 4.350 0.048 0.000 0.258 388 T C 2.088 176.786 174.700 -0.004 0.000 1.175 388 T CA 2.203 64.300 62.100 -0.006 0.000 1.168 388 T CB -0.617 68.245 68.868 -0.011 0.000 0.860 388 T HN 0.261 nan 8.240 nan 0.000 0.429 389 S N 0.632 116.328 115.700 -0.007 0.000 2.442 389 S HA -0.176 4.323 4.470 0.048 0.000 0.236 389 S C 1.784 176.383 174.600 -0.000 0.000 1.007 389 S CA 2.030 60.227 58.200 -0.005 0.000 0.965 389 S CB -0.555 62.639 63.200 -0.010 0.000 0.773 389 S HN 0.533 nan 8.310 nan 0.000 0.504 390 D N 0.572 120.972 120.400 -0.000 0.000 2.117 390 D HA -0.082 4.586 4.640 0.048 0.000 0.197 390 D C 1.834 178.140 176.300 0.009 0.000 0.987 390 D CA 1.355 55.358 54.000 0.004 0.000 0.829 390 D CB -0.303 40.499 40.800 0.004 0.000 0.961 390 D HN 0.312 nan 8.370 nan 0.000 0.460 391 V N 0.828 120.747 119.914 0.008 0.000 2.237 391 V HA -0.247 3.901 4.120 0.048 0.000 0.245 391 V C 2.621 178.724 176.094 0.014 0.000 1.046 391 V CA 1.963 64.269 62.300 0.011 0.000 1.007 391 V CB -1.112 30.717 31.823 0.010 0.000 0.638 391 V HN 0.345 nan 8.190 nan 0.000 0.445 392 A N 0.466 123.294 122.820 0.012 0.000 1.927 392 A HA -0.285 4.064 4.320 0.048 0.000 0.220 392 A C 2.026 179.627 177.584 0.028 0.000 1.185 392 A CA 2.324 54.371 52.037 0.018 0.000 0.639 392 A CB -0.738 18.270 19.000 0.014 0.000 0.820 392 A HN 0.669 nan 8.150 nan 0.000 0.451 393 N N 0.109 118.826 118.700 0.028 0.000 2.270 393 N HA -0.043 4.726 4.740 0.048 0.000 0.181 393 N C 1.880 177.412 175.510 0.036 0.000 1.016 393 N CA 1.215 54.288 53.050 0.038 0.000 0.870 393 N CB -0.480 38.029 38.487 0.036 0.000 0.979 393 N HN 0.484 nan 8.380 nan 0.000 0.431 394 A N 0.793 123.630 122.820 0.028 0.000 2.032 394 A HA -0.090 4.259 4.320 0.048 0.000 0.221 394 A C 2.428 180.029 177.584 0.028 0.000 1.165 394 A CA 1.271 53.323 52.037 0.024 0.000 0.645 394 A CB -0.407 18.602 19.000 0.016 0.000 0.807 394 A HN 0.127 nan 8.150 nan 0.000 0.453 395 V N -0.958 118.975 119.914 0.032 0.000 2.492 395 V HA -0.036 4.113 4.120 0.048 0.000 0.241 395 V C 2.256 178.375 176.094 0.041 0.000 1.041 395 V CA 0.915 63.236 62.300 0.035 0.000 1.057 395 V CB -0.299 31.544 31.823 0.033 0.000 0.711 395 V HN 0.434 nan 8.190 nan 0.000 0.468 396 L N 0.245 121.497 121.223 0.049 0.000 2.191 396 L HA -0.131 4.238 4.340 0.048 0.000 0.212 396 L C 2.156 179.058 176.870 0.053 0.000 1.103 396 L CA 1.749 56.627 54.840 0.063 0.000 0.769 396 L CB -1.405 40.707 42.059 0.088 0.000 0.908 396 L HN 0.368 nan 8.230 nan 0.000 0.438 397 D N -0.297 120.130 120.400 0.045 0.000 2.104 397 D HA -0.090 4.579 4.640 0.048 0.000 0.194 397 D C 1.815 178.132 176.300 0.028 0.000 0.994 397 D CA 1.778 55.798 54.000 0.034 0.000 0.830 397 D CB 0.125 40.944 40.800 0.031 0.000 0.959 397 D HN 0.428 nan 8.370 nan 0.000 0.452 398 G N -0.950 107.870 108.800 0.034 0.000 2.902 398 G HA2 0.015 4.004 3.960 0.048 0.000 0.215 398 G HA3 0.015 4.004 3.960 0.048 0.000 0.215 398 G C 0.341 175.267 174.900 0.043 0.000 0.976 398 G CA 0.194 45.319 45.100 0.040 0.000 0.794 398 G HN 0.528 nan 8.290 nan 0.000 0.557 399 A N 0.934 123.774 122.820 0.033 0.000 2.598 399 A HA 0.342 4.690 4.320 0.048 0.000 0.239 399 A C 1.345 178.949 177.584 0.034 0.000 1.032 399 A CA 1.288 53.342 52.037 0.028 0.000 0.760 399 A CB 0.184 19.196 19.000 0.019 0.000 0.946 399 A HN 0.264 nan 8.150 nan 0.000 0.512 400 D N 0.806 121.227 120.400 0.035 0.000 2.084 400 D HA -0.038 4.631 4.640 0.048 0.000 0.196 400 D C 0.496 176.814 176.300 0.030 0.000 0.985 400 D CA 1.685 55.707 54.000 0.036 0.000 0.826 400 D CB -0.080 40.743 40.800 0.038 0.000 0.978 400 D HN 0.667 nan 8.370 nan 0.000 0.456 401 C N 0.709 120.025 119.300 0.026 0.000 2.889 401 C HA 0.727 5.215 4.460 0.048 0.000 0.307 401 C C -0.010 174.983 174.990 0.004 0.000 1.251 401 C CA -1.223 57.808 59.018 0.022 0.000 1.593 401 C CB 2.045 29.807 27.740 0.037 0.000 2.104 401 C HN 0.257 nan 8.230 nan 0.000 0.476 402 I N -0.312 120.261 120.570 0.004 0.000 2.689 402 I HA 0.786 4.984 4.170 0.048 0.000 0.299 402 I C -1.133 174.980 176.117 -0.006 0.000 1.059 402 I CA -0.840 60.457 61.300 -0.006 0.000 1.055 402 I CB 1.869 39.872 38.000 0.006 0.000 1.243 402 I HN 0.852 nan 8.210 nan 0.000 0.425 403 M N 5.373 124.961 119.600 -0.020 0.000 2.662 403 M HA 0.661 5.170 4.480 0.048 0.000 0.310 403 M C -2.004 174.294 176.300 -0.003 0.000 1.204 403 M CA -0.688 54.599 55.300 -0.021 0.000 0.891 403 M CB 2.637 35.194 32.600 -0.072 0.000 1.732 403 M HN 0.675 nan 8.290 nan 0.000 0.467 404 L N 1.690 122.920 121.223 0.013 0.000 2.381 404 L HA 0.568 4.937 4.340 0.048 0.000 0.268 404 L C -0.390 176.500 176.870 0.032 0.000 0.997 404 L CA -0.263 54.592 54.840 0.025 0.000 0.818 404 L CB 2.312 44.392 42.059 0.035 0.000 1.310 404 L HN 0.843 nan 8.230 nan 0.000 0.416 405 S N 0.524 116.244 115.700 0.034 0.000 3.517 405 S HA 0.157 4.655 4.470 0.048 0.000 0.173 405 S C 1.517 176.145 174.600 0.045 0.000 0.785 405 S CA 0.423 58.648 58.200 0.041 0.000 0.932 405 S CB -0.177 63.043 63.200 0.033 0.000 1.213 405 S HN 0.857 nan 8.310 nan 0.000 0.772 406 G N 1.602 110.426 108.800 0.040 0.000 2.469 406 G HA2 -0.225 3.764 3.960 0.048 0.000 0.220 406 G HA3 -0.225 3.764 3.960 0.048 0.000 0.220 406 G C 1.042 175.970 174.900 0.046 0.000 1.136 406 G CA 1.385 46.508 45.100 0.038 0.000 0.759 406 G HN 0.501 nan 8.290 nan 0.000 0.562 407 E N 0.085 120.316 120.200 0.052 0.000 2.153 407 E HA -0.063 4.316 4.350 0.048 0.000 0.194 407 E C 2.729 179.369 176.600 0.068 0.000 0.988 407 E CA 1.701 58.141 56.400 0.067 0.000 0.811 407 E CB -0.293 29.445 29.700 0.063 0.000 0.746 407 E HN 0.620 nan 8.360 nan 0.000 0.466 408 T N -3.224 111.364 114.554 0.057 0.000 2.990 408 T HA 0.413 4.791 4.350 0.048 0.000 0.250 408 T C 1.783 176.513 174.700 0.050 0.000 1.041 408 T CA 0.262 62.395 62.100 0.055 0.000 1.010 408 T CB 0.407 69.307 68.868 0.053 0.000 1.003 408 T HN 0.136 nan 8.240 nan 0.000 0.499 409 A N 1.458 124.308 122.820 0.049 0.000 2.014 409 A HA 0.430 4.779 4.320 0.048 0.000 0.210 409 A C 2.065 179.668 177.584 0.031 0.000 1.188 409 A CA 0.410 52.477 52.037 0.050 0.000 0.731 409 A CB 0.031 19.067 19.000 0.060 0.000 0.858 409 A HN 0.372 nan 8.150 nan 0.000 0.464 410 K N -1.351 119.061 120.400 0.019 0.000 2.481 410 K HA 0.218 4.567 4.320 0.048 0.000 0.210 410 K C 0.775 177.372 176.600 -0.006 0.000 1.161 410 K CA 0.332 56.620 56.287 0.001 0.000 1.023 410 K CB 1.092 33.590 32.500 -0.003 0.000 0.971 410 K HN 0.383 nan 8.250 nan 0.000 0.577 411 G N 0.102 108.905 108.800 0.005 0.000 2.511 411 G HA2 0.070 4.059 3.960 0.048 0.000 0.316 411 G HA3 0.070 4.059 3.960 0.048 0.000 0.316 411 G C 0.129 174.990 174.900 -0.066 0.000 1.210 411 G CA -0.486 44.616 45.100 0.004 0.000 0.969 411 G HN 0.031 nan 8.290 nan 0.000 0.492 412 N N -0.833 117.775 118.700 -0.153 0.000 2.461 412 N HA 0.061 4.829 4.740 0.048 0.000 0.188 412 N C -0.436 174.574 175.510 -0.835 0.000 1.134 412 N CA 0.441 53.202 53.050 -0.483 0.000 0.878 412 N CB 0.127 38.226 38.487 -0.647 0.000 0.972 412 N HN 0.381 nan 8.380 nan 0.000 0.456 413 F N -0.820 119.139 119.950 0.015 0.000 2.566 413 F HA 0.349 4.904 4.527 0.047 0.000 0.347 413 F C -1.797 174.014 175.800 0.018 0.000 1.515 413 F CA -1.593 56.416 58.000 0.016 0.000 1.103 413 F CB 1.786 40.796 39.000 0.016 0.000 1.385 413 F HN -0.151 nan 8.300 nan 0.000 0.560 414 P HA -0.150 nan 4.420 nan 0.000 0.214 414 P C 1.979 179.337 177.300 0.096 0.000 1.162 414 P CA 1.184 64.338 63.100 0.090 0.000 0.879 414 P CB 0.385 32.115 31.700 0.049 0.000 0.786 415 V N -0.098 119.873 119.914 0.096 0.000 2.343 415 V HA -0.243 3.906 4.120 0.048 0.000 0.247 415 V C 2.248 178.399 176.094 0.093 0.000 1.051 415 V CA 2.026 64.375 62.300 0.082 0.000 1.036 415 V CB -1.309 30.560 31.823 0.076 0.000 0.654 415 V HN 0.092 nan 8.190 nan 0.000 0.451 416 E N 0.980 121.262 120.200 0.136 0.000 2.031 416 E HA -0.169 4.210 4.350 0.048 0.000 0.193 416 E C 2.295 178.941 176.600 0.077 0.000 0.994 416 E CA 1.524 57.986 56.400 0.102 0.000 0.800 416 E CB -0.931 28.827 29.700 0.097 0.000 0.752 416 E HN 0.523 nan 8.360 nan 0.000 0.447 417 A N 0.952 123.831 122.820 0.098 0.000 1.881 417 A HA -0.294 4.055 4.320 0.048 0.000 0.219 417 A C 2.569 180.190 177.584 0.062 0.000 1.215 417 A CA 2.387 54.468 52.037 0.073 0.000 0.648 417 A CB -1.267 17.784 19.000 0.085 0.000 0.832 417 A HN 0.153 nan 8.150 nan 0.000 0.455 418 V N 0.012 119.963 119.914 0.062 0.000 2.282 418 V HA -0.346 3.803 4.120 0.048 0.000 0.249 418 V C 2.479 178.616 176.094 0.072 0.000 1.057 418 V CA 2.560 64.892 62.300 0.054 0.000 1.032 418 V CB -0.809 31.034 31.823 0.034 0.000 0.645 418 V HN 0.582 nan 8.190 nan 0.000 0.447 419 K N -0.937 119.504 120.400 0.069 0.000 2.113 419 K HA -0.274 4.075 4.320 0.048 0.000 0.208 419 K C 2.144 178.815 176.600 0.119 0.000 1.047 419 K CA 2.203 58.546 56.287 0.094 0.000 0.928 419 K CB -0.271 32.272 32.500 0.072 0.000 0.716 419 K HN 0.365 nan 8.250 nan 0.000 0.446 420 M N 1.045 120.690 119.600 0.075 0.000 2.098 420 M HA -0.182 4.327 4.480 0.048 0.000 0.262 420 M C 2.044 178.380 176.300 0.060 0.000 1.072 420 M CA 1.572 56.904 55.300 0.053 0.000 1.133 420 M CB 0.015 32.630 32.600 0.024 0.000 1.344 420 M HN 0.042 nan 8.290 nan 0.000 0.414 421 Q N -1.059 118.779 119.800 0.064 0.000 2.173 421 Q HA -0.316 4.053 4.340 0.048 0.000 0.208 421 Q C 2.054 178.105 176.000 0.085 0.000 0.989 421 Q CA 2.302 58.141 55.803 0.060 0.000 0.872 421 Q CB -0.734 28.040 28.738 0.060 0.000 0.909 421 Q HN 0.686 nan 8.270 nan 0.000 0.420 422 H N 0.339 119.421 119.070 0.020 0.000 2.267 422 H HA -0.107 4.477 4.556 0.048 0.000 0.297 422 H C 1.927 177.274 175.328 0.032 0.000 1.080 422 H CA 2.203 58.268 56.048 0.028 0.000 1.278 422 H CB -0.274 29.506 29.762 0.030 0.000 1.365 422 H HN 0.247 nan 8.280 nan 0.000 0.489 423 A N 1.025 123.811 122.820 -0.057 0.000 1.865 423 A HA -0.134 4.215 4.320 0.048 0.000 0.217 423 A C 2.692 180.219 177.584 -0.095 0.000 1.191 423 A CA 1.806 53.773 52.037 -0.117 0.000 0.623 423 A CB -1.000 17.990 19.000 -0.016 0.000 0.826 423 A HN 0.535 nan 8.150 nan 0.000 0.444 424 I N -0.144 120.401 120.570 -0.041 0.000 2.113 424 I HA -0.372 3.827 4.170 0.048 0.000 0.242 424 I C 2.989 179.086 176.117 -0.034 0.000 1.064 424 I CA 1.469 62.752 61.300 -0.027 0.000 1.320 424 I CB -0.602 37.393 38.000 -0.008 0.000 1.028 424 I HN 0.392 nan 8.210 nan 0.000 0.406 425 A N 0.509 123.308 122.820 -0.036 0.000 1.978 425 A HA -0.209 4.139 4.320 0.048 0.000 0.220 425 A C 2.417 179.977 177.584 -0.039 0.000 1.170 425 A CA 1.352 53.376 52.037 -0.023 0.000 0.636 425 A CB -0.552 18.447 19.000 -0.001 0.000 0.810 425 A HN 0.313 nan 8.150 nan 0.000 0.448 426 R N -0.348 120.085 120.500 -0.111 0.000 2.082 426 R HA -0.137 4.232 4.340 0.048 0.000 0.234 426 R C 2.061 178.344 176.300 -0.029 0.000 1.136 426 R CA 1.645 57.688 56.100 -0.095 0.000 0.935 426 R CB -0.473 29.715 30.300 -0.186 0.000 0.842 426 R HN 0.611 nan 8.270 nan 0.000 0.430 427 E N 0.339 120.520 120.200 -0.031 0.000 2.077 427 E HA -0.141 4.238 4.350 0.048 0.000 0.193 427 E C 2.012 178.620 176.600 0.013 0.000 0.989 427 E CA 1.153 57.549 56.400 -0.006 0.000 0.800 427 E CB -0.249 29.442 29.700 -0.014 0.000 0.746 427 E HN 0.303 nan 8.360 nan 0.000 0.452 428 A N 1.778 124.604 122.820 0.011 0.000 1.865 428 A HA -0.262 4.087 4.320 0.048 0.000 0.217 428 A C 2.075 179.684 177.584 0.043 0.000 1.191 428 A CA 1.993 54.047 52.037 0.027 0.000 0.623 428 A CB -0.667 18.348 19.000 0.024 0.000 0.826 428 A HN 0.230 nan 8.150 nan 0.000 0.444 429 E N -0.242 119.984 120.200 0.043 0.000 2.110 429 E HA -0.073 4.305 4.350 0.048 0.000 0.193 429 E C 2.156 178.810 176.600 0.091 0.000 0.988 429 E CA 1.013 57.452 56.400 0.066 0.000 0.804 429 E CB -0.322 29.426 29.700 0.079 0.000 0.745 429 E HN 0.626 nan 8.360 nan 0.000 0.458 430 A N 1.028 123.897 122.820 0.082 0.000 2.070 430 A HA -0.002 4.347 4.320 0.048 0.000 0.220 430 A C 2.096 179.747 177.584 0.112 0.000 1.159 430 A CA 1.382 53.479 52.037 0.100 0.000 0.656 430 A CB -0.247 18.792 19.000 0.066 0.000 0.800 430 A HN 0.245 nan 8.150 nan 0.000 0.453 431 A N -0.527 122.347 122.820 0.091 0.000 2.462 431 A HA 0.521 4.870 4.320 0.048 0.000 0.261 431 A C 0.350 178.039 177.584 0.175 0.000 1.323 431 A CA -0.197 51.907 52.037 0.112 0.000 0.913 431 A CB -0.248 18.787 19.000 0.058 0.000 1.028 431 A HN 0.155 nan 8.150 nan 0.000 0.511 432 V N 0.105 120.072 119.914 0.089 0.000 2.583 432 V HA 0.016 4.165 4.120 0.048 0.000 0.287 432 V C 0.499 176.607 176.094 0.024 0.000 1.051 432 V CA -0.188 62.102 62.300 -0.018 0.000 1.010 432 V CB 0.692 32.360 31.823 -0.258 0.000 0.988 432 V HN 0.513 nan 8.190 nan 0.000 0.478 433 Y N 5.130 125.362 120.300 -0.113 0.000 3.040 433 Y HA 0.165 4.741 4.550 0.044 0.000 0.392 433 Y C 1.770 177.604 175.900 -0.110 0.000 1.105 433 Y CA -0.605 57.382 58.100 -0.189 0.000 1.950 433 Y CB -1.273 36.917 38.460 -0.451 0.000 2.014 433 Y HN 0.761 nan 8.280 nan 0.000 0.433 434 H N 0.035 119.120 119.070 0.026 0.000 2.337 434 H HA -0.345 4.239 4.556 0.048 0.000 0.288 434 H C 2.359 177.515 175.328 -0.285 0.000 1.117 434 H CA 2.198 58.224 56.048 -0.035 0.000 1.205 434 H CB 0.006 29.828 29.762 0.100 0.000 1.353 434 H HN 0.466 nan 8.280 nan 0.000 0.480 435 R N 0.709 120.971 120.500 -0.397 0.000 2.168 435 R HA -0.279 4.090 4.340 0.048 0.000 0.242 435 R C 2.534 178.493 176.300 -0.568 0.000 1.123 435 R CA 2.537 58.300 56.100 -0.562 0.000 0.928 435 R CB -0.339 29.545 30.300 -0.693 0.000 0.873 435 R HN 0.482 nan 8.270 nan 0.000 0.434 436 Q N -0.021 119.230 119.800 -0.916 0.000 2.119 436 Q HA -0.162 4.207 4.340 0.048 0.000 0.201 436 Q C 2.106 177.958 176.000 -0.247 0.000 0.972 436 Q CA 1.366 56.891 55.803 -0.463 0.000 0.847 436 Q CB -0.136 28.435 28.738 -0.277 0.000 0.903 436 Q HN 0.339 nan 8.270 nan 0.000 0.433 437 L N 0.345 121.442 121.223 -0.210 0.000 1.961 437 L HA -0.131 4.237 4.340 0.048 0.000 0.210 437 L C 2.079 178.985 176.870 0.060 0.000 1.072 437 L CA 1.946 56.758 54.840 -0.046 0.000 0.749 437 L CB -1.442 40.619 42.059 0.004 0.000 0.889 437 L HN 0.406 nan 8.230 nan 0.000 0.432 438 F N 1.093 120.995 119.950 -0.079 0.000 2.091 438 F HA -0.210 4.339 4.527 0.037 0.000 0.299 438 F C 2.367 178.120 175.800 -0.079 0.000 1.103 438 F CA 2.022 60.005 58.000 -0.029 0.000 1.228 438 F CB -0.768 38.164 39.000 -0.113 0.000 0.984 438 F HN 0.357 nan 8.300 nan 0.000 0.477 439 E N 0.246 120.324 120.200 -0.203 0.000 2.035 439 E HA -0.284 4.095 4.350 0.048 0.000 0.204 439 E C 2.122 178.602 176.600 -0.200 0.000 1.025 439 E CA 2.028 58.240 56.400 -0.313 0.000 0.835 439 E CB -0.467 29.090 29.700 -0.240 0.000 0.764 439 E HN 0.570 nan 8.360 nan 0.000 0.457 440 E N 0.542 120.670 120.200 -0.120 0.000 2.130 440 E HA -0.219 4.159 4.350 0.048 0.000 0.196 440 E C 2.321 178.873 176.600 -0.079 0.000 0.998 440 E CA 0.835 57.180 56.400 -0.090 0.000 0.806 440 E CB -0.209 29.448 29.700 -0.073 0.000 0.738 440 E HN 0.227 nan 8.360 nan 0.000 0.459 441 L N 0.663 121.852 121.223 -0.056 0.000 1.932 441 L HA -0.231 4.138 4.340 0.048 0.000 0.217 441 L C 2.637 179.454 176.870 -0.088 0.000 1.077 441 L CA 1.489 56.276 54.840 -0.088 0.000 0.765 441 L CB -0.507 41.502 42.059 -0.084 0.000 0.888 441 L HN 0.044 nan 8.230 nan 0.000 0.433 442 R N -0.389 120.064 120.500 -0.078 0.000 2.189 442 R HA -0.308 4.061 4.340 0.048 0.000 0.252 442 R C 2.397 178.634 176.300 -0.106 0.000 1.134 442 R CA 2.173 58.202 56.100 -0.118 0.000 0.954 442 R CB -0.694 29.417 30.300 -0.315 0.000 0.890 442 R HN 0.333 nan 8.270 nan 0.000 0.443 443 R N -0.027 120.402 120.500 -0.119 0.000 2.073 443 R HA -0.126 4.243 4.340 0.048 0.000 0.234 443 R C 2.420 178.685 176.300 -0.058 0.000 1.134 443 R CA 1.631 57.679 56.100 -0.087 0.000 0.952 443 R CB -0.299 29.948 30.300 -0.088 0.000 0.850 443 R HN 0.319 nan 8.270 nan 0.000 0.433 444 A N 0.999 123.784 122.820 -0.059 0.000 1.873 444 A HA 0.110 4.459 4.320 0.048 0.000 0.215 444 A C 1.116 178.686 177.584 -0.022 0.000 1.186 444 A CA 0.917 52.934 52.037 -0.034 0.000 0.616 444 A CB -0.689 18.293 19.000 -0.030 0.000 0.823 444 A HN 0.447 nan 8.150 nan 0.000 0.442 445 A N 1.286 124.065 122.820 -0.068 0.000 2.584 445 A HA 0.406 4.754 4.320 0.048 0.000 0.239 445 A C -1.866 175.727 177.584 0.015 0.000 1.043 445 A CA -0.482 51.515 52.037 -0.067 0.000 0.756 445 A CB -0.525 18.361 19.000 -0.190 0.000 0.963 445 A HN 0.406 nan 8.150 nan 0.000 0.511 446 P HA 0.322 nan 4.420 nan 0.000 0.274 446 P C -0.029 177.317 177.300 0.077 0.000 1.256 446 P CA -0.438 62.703 63.100 0.069 0.000 0.795 446 P CB 0.462 32.213 31.700 0.086 0.000 1.038 447 L N 0.058 121.316 121.223 0.058 0.000 2.476 447 L HA 0.364 4.732 4.340 0.048 0.000 0.255 447 L C 1.026 177.945 176.870 0.081 0.000 1.218 447 L CA 0.485 55.359 54.840 0.057 0.000 0.819 447 L CB 0.288 42.368 42.059 0.036 0.000 1.119 447 L HN 0.501 nan 8.230 nan 0.000 0.485 448 S N -0.193 115.557 115.700 0.084 0.000 2.537 448 S HA 0.403 4.902 4.470 0.048 0.000 0.271 448 S C -0.330 174.317 174.600 0.079 0.000 1.148 448 S CA -0.766 57.493 58.200 0.097 0.000 0.868 448 S CB 1.744 65.033 63.200 0.149 0.000 1.115 448 S HN 0.650 nan 8.310 nan 0.000 0.461 449 R N 1.255 121.797 120.500 0.070 0.000 2.543 449 R HA 0.287 4.655 4.340 0.048 0.000 0.323 449 R C -0.732 175.605 176.300 0.063 0.000 1.002 449 R CA -0.086 56.048 56.100 0.057 0.000 1.106 449 R CB 0.257 30.583 30.300 0.043 0.000 1.280 449 R HN 0.625 nan 8.270 nan 0.000 0.549 450 D N 0.048 120.495 120.400 0.078 0.000 2.347 450 D HA 0.144 4.812 4.640 0.048 0.000 0.235 450 D C -1.768 174.589 176.300 0.095 0.000 1.149 450 D CA -2.489 51.559 54.000 0.080 0.000 0.850 450 D CB 1.752 42.598 40.800 0.078 0.000 1.061 450 D HN -0.110 nan 8.370 nan 0.000 0.487 451 P HA -0.148 nan 4.420 nan 0.000 0.218 451 P C 0.952 178.323 177.300 0.119 0.000 1.146 451 P CA 1.234 64.397 63.100 0.106 0.000 0.820 451 P CB 0.230 32.009 31.700 0.132 0.000 0.778 452 T N -1.112 113.515 114.554 0.121 0.000 2.812 452 T HA -0.094 4.285 4.350 0.048 0.000 0.264 452 T C 1.607 176.394 174.700 0.145 0.000 1.042 452 T CA 0.975 63.150 62.100 0.124 0.000 1.140 452 T CB -0.514 68.416 68.868 0.103 0.000 0.870 452 T HN 0.291 nan 8.240 nan 0.000 0.445 453 E N 0.849 121.148 120.200 0.164 0.000 2.038 453 E HA -0.115 4.264 4.350 0.048 0.000 0.195 453 E C 2.425 179.137 176.600 0.188 0.000 1.000 453 E CA 1.265 57.807 56.400 0.236 0.000 0.803 453 E CB -0.354 29.497 29.700 0.251 0.000 0.750 453 E HN 0.292 nan 8.360 nan 0.000 0.448 454 V N 1.536 121.529 119.914 0.132 0.000 2.490 454 V HA -0.236 3.913 4.120 0.048 0.000 0.250 454 V C 2.325 178.458 176.094 0.064 0.000 1.061 454 V CA 2.141 64.492 62.300 0.085 0.000 1.064 454 V CB -0.995 30.872 31.823 0.073 0.000 0.670 454 V HN 0.338 nan 8.190 nan 0.000 0.461 455 T N 0.313 114.917 114.554 0.083 0.000 2.809 455 T HA 0.005 4.384 4.350 0.048 0.000 0.260 455 T C 2.156 176.890 174.700 0.056 0.000 1.039 455 T CA 1.231 63.372 62.100 0.068 0.000 1.141 455 T CB -0.467 68.453 68.868 0.087 0.000 0.869 455 T HN 0.523 nan 8.240 nan 0.000 0.437 456 A N 1.896 124.769 122.820 0.089 0.000 1.849 456 A HA -0.091 4.257 4.320 0.048 0.000 0.217 456 A C 2.317 179.900 177.584 -0.002 0.000 1.202 456 A CA 1.768 53.861 52.037 0.093 0.000 0.629 456 A CB -1.183 17.942 19.000 0.208 0.000 0.834 456 A HN 0.492 nan 8.150 nan 0.000 0.447 457 I N -0.416 120.108 120.570 -0.078 0.000 2.181 457 I HA -0.301 3.897 4.170 0.048 0.000 0.247 457 I C 2.261 178.290 176.117 -0.147 0.000 1.081 457 I CA 2.135 63.220 61.300 -0.358 0.000 1.340 457 I CB -0.368 37.425 38.000 -0.346 0.000 1.036 457 I HN 0.330 nan 8.210 nan 0.000 0.417 458 G N -0.447 108.320 108.800 -0.055 0.000 2.414 458 G HA2 -0.213 3.776 3.960 0.048 0.000 0.215 458 G HA3 -0.213 3.776 3.960 0.048 0.000 0.215 458 G C 1.737 176.627 174.900 -0.017 0.000 1.188 458 G CA 0.693 45.784 45.100 -0.016 0.000 0.783 458 G HN 0.604 nan 8.290 nan 0.000 0.537 459 A N 0.204 123.012 122.820 -0.020 0.000 1.917 459 A HA -0.013 4.336 4.320 0.048 0.000 0.219 459 A C 2.626 180.163 177.584 -0.079 0.000 1.182 459 A CA 2.059 54.077 52.037 -0.033 0.000 0.633 459 A CB -0.812 18.178 19.000 -0.018 0.000 0.819 459 A HN 0.277 nan 8.150 nan 0.000 0.448 460 V N 0.036 119.883 119.914 -0.112 0.000 2.255 460 V HA -0.299 3.850 4.120 0.048 0.000 0.247 460 V C 2.627 178.632 176.094 -0.148 0.000 1.051 460 V CA 2.607 64.775 62.300 -0.219 0.000 1.018 460 V CB -0.827 30.823 31.823 -0.288 0.000 0.641 460 V HN 0.759 nan 8.190 nan 0.000 0.445 461 E N 0.862 121.087 120.200 0.041 0.000 2.065 461 E HA -0.269 4.110 4.350 0.048 0.000 0.201 461 E C 2.115 178.795 176.600 0.135 0.000 1.016 461 E CA 2.122 58.667 56.400 0.241 0.000 0.818 461 E CB -0.711 29.112 29.700 0.205 0.000 0.749 461 E HN 0.504 nan 8.360 nan 0.000 0.453 462 A N 0.656 123.499 122.820 0.038 0.000 1.948 462 A HA -0.163 4.186 4.320 0.048 0.000 0.220 462 A C 2.455 180.024 177.584 -0.024 0.000 1.177 462 A CA 2.577 54.621 52.037 0.012 0.000 0.636 462 A CB -1.128 17.866 19.000 -0.011 0.000 0.815 462 A HN 0.443 nan 8.150 nan 0.000 0.449 463 A N -1.780 120.972 122.820 -0.113 0.000 2.015 463 A HA 0.079 4.428 4.320 0.048 0.000 0.219 463 A C 1.972 179.424 177.584 -0.220 0.000 1.163 463 A CA 1.210 53.117 52.037 -0.216 0.000 0.646 463 A CB -0.619 18.164 19.000 -0.362 0.000 0.806 463 A HN 0.516 nan 8.150 nan 0.000 0.448 464 F N -0.319 119.580 119.950 -0.085 0.000 2.163 464 F HA -0.073 4.479 4.527 0.041 0.000 0.297 464 F C 2.328 178.113 175.800 -0.025 0.000 1.094 464 F CA 1.432 59.394 58.000 -0.064 0.000 1.290 464 F CB 0.058 39.035 39.000 -0.038 0.000 1.017 464 F HN 0.086 nan 8.300 nan 0.000 0.483 465 K N 0.816 121.324 120.400 0.181 0.000 2.074 465 K HA -0.214 4.135 4.320 0.048 0.000 0.209 465 K C 1.615 178.256 176.600 0.067 0.000 1.048 465 K CA 1.962 58.314 56.287 0.108 0.000 0.926 465 K CB -0.742 31.803 32.500 0.074 0.000 0.713 465 K HN 0.432 nan 8.250 nan 0.000 0.444 466 C N -2.755 116.566 119.300 0.036 0.000 2.881 466 C HA 0.458 4.946 4.460 0.048 0.000 0.290 466 C C 0.546 175.538 174.990 0.002 0.000 1.362 466 C CA -0.781 58.246 59.018 0.016 0.000 1.757 466 C CB -1.834 25.907 27.740 0.001 0.000 2.265 466 C HN 0.439 nan 8.230 nan 0.000 0.600 467 C N 2.053 121.355 119.300 0.003 0.000 4.235 467 C HA -0.004 4.485 4.460 0.048 0.000 0.301 467 C C 1.473 176.431 174.990 -0.053 0.000 1.409 467 C CA 0.360 59.367 59.018 -0.018 0.000 2.024 467 C CB -3.213 24.534 27.740 0.012 0.000 1.286 467 C HN 1.194 nan 8.230 nan 0.000 0.746 468 A N 0.046 122.816 122.820 -0.083 0.000 2.609 468 A HA 0.375 4.723 4.320 0.048 0.000 0.232 468 A C 1.349 178.870 177.584 -0.105 0.000 1.041 468 A CA 1.126 53.106 52.037 -0.094 0.000 0.753 468 A CB 0.249 19.171 19.000 -0.129 0.000 0.966 468 A HN 1.862 nan 8.150 nan 0.000 0.510 469 A N 1.966 124.739 122.820 -0.078 0.000 2.021 469 A HA 0.520 4.869 4.320 0.048 0.000 0.216 469 A C 1.139 178.657 177.584 -0.110 0.000 1.163 469 A CA 1.676 53.668 52.037 -0.075 0.000 0.676 469 A CB -0.275 18.704 19.000 -0.036 0.000 0.818 469 A HN 2.483 nan 8.150 nan 0.000 0.453 470 A N -1.408 121.348 122.820 -0.106 0.000 2.608 470 A HA 0.649 4.997 4.320 0.048 0.000 0.292 470 A C -1.400 176.129 177.584 -0.092 0.000 1.066 470 A CA -0.429 51.539 52.037 -0.115 0.000 0.676 470 A CB 0.530 19.478 19.000 -0.086 0.000 1.277 470 A HN 0.212 nan 8.150 nan 0.000 0.413 471 I N 1.470 121.991 120.570 -0.082 0.000 2.436 471 I HA 0.439 4.638 4.170 0.048 0.000 0.289 471 I C -0.907 175.195 176.117 -0.025 0.000 1.010 471 I CA -0.393 60.873 61.300 -0.056 0.000 1.098 471 I CB 1.703 39.667 38.000 -0.060 0.000 1.266 471 I HN 0.508 nan 8.210 nan 0.000 0.434 472 I N 7.097 127.660 120.570 -0.013 0.000 2.339 472 I HA 0.424 4.623 4.170 0.048 0.000 0.290 472 I C -0.802 175.321 176.117 0.009 0.000 0.994 472 I CA -0.789 60.514 61.300 0.004 0.000 1.191 472 I CB 1.692 39.691 38.000 -0.002 0.000 1.343 472 I HN 0.167 nan 8.210 nan 0.000 0.458 473 V N 6.570 126.497 119.914 0.023 0.000 2.531 473 V HA 0.367 4.516 4.120 0.048 0.000 0.301 473 V C -0.296 175.812 176.094 0.023 0.000 1.034 473 V CA -0.870 61.445 62.300 0.025 0.000 0.865 473 V CB 1.659 33.504 31.823 0.037 0.000 0.995 473 V HN 0.353 nan 8.190 nan 0.000 0.424 474 L N 3.641 124.869 121.223 0.008 0.000 2.360 474 L HA 0.622 4.991 4.340 0.048 0.000 0.276 474 L C 0.530 177.417 176.870 0.029 0.000 1.121 474 L CA 1.057 55.898 54.840 0.002 0.000 0.845 474 L CB 0.884 42.926 42.059 -0.029 0.000 1.143 474 L HN 0.926 nan 8.230 nan 0.000 0.452 475 T N 1.146 115.721 114.554 0.034 0.000 2.933 475 T HA 0.439 4.817 4.350 0.048 0.000 0.305 475 T C 0.682 175.405 174.700 0.039 0.000 1.092 475 T CA -0.285 61.838 62.100 0.039 0.000 1.008 475 T CB 1.295 70.184 68.868 0.035 0.000 1.102 475 T HN 0.662 nan 8.240 nan 0.000 0.469 476 T N 1.633 116.209 114.554 0.037 0.000 3.004 476 T HA 0.071 4.449 4.350 0.048 0.000 0.243 476 T C 1.984 176.696 174.700 0.021 0.000 1.020 476 T CA 1.326 63.446 62.100 0.034 0.000 1.145 476 T CB -0.123 68.767 68.868 0.036 0.000 0.876 476 T HN 0.824 nan 8.240 nan 0.000 0.449 477 T N -1.644 112.917 114.554 0.012 0.000 3.015 477 T HA 0.444 4.823 4.350 0.048 0.000 0.250 477 T C 1.855 176.556 174.700 0.001 0.000 1.057 477 T CA 1.025 63.126 62.100 0.002 0.000 1.066 477 T CB 0.261 69.123 68.868 -0.010 0.000 0.959 477 T HN 0.490 nan 8.240 nan 0.000 0.488 478 G N 1.842 110.646 108.800 0.007 0.000 2.232 478 G HA2 -0.339 3.650 3.960 0.048 0.000 0.226 478 G HA3 -0.339 3.650 3.960 0.048 0.000 0.226 478 G C 0.966 175.866 174.900 0.000 0.000 0.996 478 G CA 0.696 45.797 45.100 0.003 0.000 0.626 478 G HN 0.671 nan 8.290 nan 0.000 0.509 479 R N 1.344 121.841 120.500 -0.005 0.000 2.112 479 R HA -0.146 4.223 4.340 0.048 0.000 0.242 479 R C 2.619 178.926 176.300 0.011 0.000 1.137 479 R CA 2.886 58.979 56.100 -0.011 0.000 0.944 479 R CB -0.580 29.707 30.300 -0.021 0.000 0.857 479 R HN 0.482 nan 8.270 nan 0.000 0.435 480 S N 0.395 116.112 115.700 0.029 0.000 2.419 480 S HA -0.075 4.424 4.470 0.048 0.000 0.233 480 S C 2.011 176.646 174.600 0.059 0.000 1.016 480 S CA 0.857 59.090 58.200 0.055 0.000 0.974 480 S CB -0.152 63.086 63.200 0.063 0.000 0.786 480 S HN 0.577 nan 8.310 nan 0.000 0.492 481 A N 1.698 124.542 122.820 0.041 0.000 1.898 481 A HA -0.161 4.187 4.320 0.048 0.000 0.216 481 A C 2.180 179.793 177.584 0.049 0.000 1.181 481 A CA 1.498 53.560 52.037 0.042 0.000 0.620 481 A CB -0.731 18.283 19.000 0.023 0.000 0.819 481 A HN 0.515 nan 8.150 nan 0.000 0.442 482 Q N -0.430 119.388 119.800 0.030 0.000 2.135 482 Q HA -0.110 4.259 4.340 0.048 0.000 0.204 482 Q C 1.678 177.721 176.000 0.072 0.000 0.981 482 Q CA 1.350 57.165 55.803 0.021 0.000 0.856 482 Q CB -0.209 28.513 28.738 -0.027 0.000 0.902 482 Q HN 0.701 nan 8.270 nan 0.000 0.425 483 L N 0.274 121.561 121.223 0.107 0.000 2.552 483 L HA -0.060 4.309 4.340 0.048 0.000 0.227 483 L C 1.875 178.939 176.870 0.323 0.000 1.146 483 L CA 0.021 54.997 54.840 0.225 0.000 0.858 483 L CB -0.035 42.159 42.059 0.225 0.000 0.969 483 L HN 0.270 nan 8.230 nan 0.000 0.451 484 L N -0.679 120.671 121.223 0.212 0.000 2.127 484 L HA -0.088 4.281 4.340 0.048 0.000 0.203 484 L C 2.662 179.654 176.870 0.203 0.000 1.080 484 L CA 1.223 56.180 54.840 0.195 0.000 0.768 484 L CB -0.214 41.905 42.059 0.100 0.000 0.924 484 L HN 0.304 nan 8.230 nan 0.000 0.444 485 S N -1.566 114.230 115.700 0.160 0.000 2.561 485 S HA -0.164 4.335 4.470 0.048 0.000 0.225 485 S C 1.637 176.360 174.600 0.204 0.000 0.977 485 S CA -0.244 58.041 58.200 0.142 0.000 0.926 485 S CB -0.561 62.692 63.200 0.088 0.000 0.769 485 S HN 0.525 nan 8.310 nan 0.000 0.533 486 W N 2.272 123.551 121.300 -0.036 0.000 2.374 486 W HA 0.024 4.676 4.660 -0.012 0.000 0.288 486 W C 0.832 177.183 176.519 -0.280 0.000 1.218 486 W CA 0.378 57.607 57.345 -0.193 0.000 1.245 486 W CB -0.725 28.531 29.460 -0.341 0.000 1.126 486 W HN 0.449 nan 8.180 nan 0.000 0.545 487 Y N 0.353 120.751 120.300 0.165 0.000 2.478 487 Y HA 0.214 4.805 4.550 0.069 0.000 0.261 487 Y C 0.864 176.782 175.900 0.031 0.000 1.127 487 Y CA 0.593 58.703 58.100 0.017 0.000 1.288 487 Y CB -0.051 38.388 38.460 -0.035 0.000 1.084 487 Y HN -0.392 nan 8.280 nan 0.000 0.530 488 R N -0.850 119.751 120.500 0.167 0.000 3.055 488 R HA -0.118 4.251 4.340 0.048 0.000 0.265 488 R C -2.988 173.346 176.300 0.056 0.000 0.947 488 R CA -0.053 56.140 56.100 0.154 0.000 0.652 488 R CB -2.244 28.202 30.300 0.244 0.000 1.367 488 R HN 0.280 nan 8.270 nan 0.000 0.441 489 P HA 0.004 nan 4.420 nan 0.000 0.281 489 P C 0.838 177.878 177.300 -0.432 0.000 1.274 489 P CA -0.040 62.803 63.100 -0.427 0.000 0.794 489 P CB 0.427 31.918 31.700 -0.348 0.000 1.201 490 R N -0.912 119.189 120.500 -0.666 0.000 2.369 490 R HA 0.365 4.734 4.340 0.048 0.000 0.210 490 R C 0.445 176.584 176.300 -0.268 0.000 0.881 490 R CA 0.037 55.884 56.100 -0.421 0.000 1.031 490 R CB -0.039 29.954 30.300 -0.511 0.000 1.184 490 R HN 0.406 nan 8.270 nan 0.000 0.581 491 A N 1.753 124.368 122.820 -0.343 0.000 2.483 491 A HA 0.523 4.872 4.320 0.048 0.000 0.238 491 A C 0.264 177.733 177.584 -0.193 0.000 1.070 491 A CA 0.175 52.066 52.037 -0.242 0.000 0.770 491 A CB 0.223 19.075 19.000 -0.247 0.000 1.008 491 A HN 0.529 nan 8.150 nan 0.000 0.497 492 A N 1.231 123.915 122.820 -0.226 0.000 2.425 492 A HA 0.479 4.827 4.320 0.048 0.000 0.242 492 A C -0.010 177.516 177.584 -0.097 0.000 1.077 492 A CA -0.101 51.798 52.037 -0.229 0.000 0.781 492 A CB 0.067 18.627 19.000 -0.732 0.000 1.020 492 A HN 1.208 nan 8.150 nan 0.000 0.494 493 V N 3.759 123.717 119.914 0.073 0.000 2.293 493 V HA 0.223 4.372 4.120 0.048 0.000 0.275 493 V C -0.228 175.951 176.094 0.142 0.000 1.021 493 V CA 0.023 62.364 62.300 0.069 0.000 0.815 493 V CB 0.438 32.300 31.823 0.066 0.000 1.025 493 V HN 0.644 nan 8.190 nan 0.000 0.448 494 I N 4.479 125.094 120.570 0.075 0.000 2.301 494 I HA 0.507 4.706 4.170 0.048 0.000 0.292 494 I C 0.729 176.905 176.117 0.098 0.000 1.046 494 I CA -0.035 61.335 61.300 0.117 0.000 1.282 494 I CB 1.176 39.226 38.000 0.083 0.000 1.409 494 I HN 0.605 nan 8.210 nan 0.000 0.484 495 A N 7.299 130.186 122.820 0.112 0.000 2.253 495 A HA 0.608 4.957 4.320 0.048 0.000 0.316 495 A C -0.311 177.337 177.584 0.107 0.000 1.327 495 A CA -0.450 51.638 52.037 0.084 0.000 0.917 495 A CB 0.498 19.533 19.000 0.058 0.000 1.162 495 A HN 0.479 nan 8.150 nan 0.000 0.535 496 V N 2.791 122.764 119.914 0.098 0.000 2.383 496 V HA 0.680 4.829 4.120 0.048 0.000 0.275 496 V C 0.537 176.679 176.094 0.080 0.000 1.036 496 V CA -0.002 62.377 62.300 0.132 0.000 0.889 496 V CB 1.046 32.942 31.823 0.121 0.000 0.985 496 V HN 0.968 nan 8.190 nan 0.000 0.459 497 T N 4.135 118.755 114.554 0.109 0.000 2.894 497 T HA 0.423 4.802 4.350 0.048 0.000 0.309 497 T C 0.399 175.163 174.700 0.106 0.000 1.208 497 T CA -0.657 61.492 62.100 0.081 0.000 1.016 497 T CB 1.789 70.697 68.868 0.067 0.000 1.192 497 T HN 0.621 nan 8.240 nan 0.000 0.491 498 R N 1.121 121.674 120.500 0.088 0.000 2.317 498 R HA 0.211 4.579 4.340 0.048 0.000 0.208 498 R C 0.690 177.017 176.300 0.046 0.000 0.914 498 R CA 0.013 56.159 56.100 0.078 0.000 1.060 498 R CB 0.376 30.720 30.300 0.073 0.000 1.015 498 R HN 0.412 nan 8.270 nan 0.000 0.498 499 S N 0.760 116.489 115.700 0.047 0.000 3.158 499 S HA 0.278 4.777 4.470 0.048 0.000 0.215 499 S C 1.343 175.970 174.600 0.045 0.000 1.359 499 S CA -0.192 58.029 58.200 0.035 0.000 0.974 499 S CB 0.584 63.802 63.200 0.029 0.000 1.336 499 S HN 0.362 nan 8.310 nan 0.000 0.488 500 A N 2.976 125.827 122.820 0.050 0.000 2.067 500 A HA -0.338 4.011 4.320 0.048 0.000 0.226 500 A C 2.029 179.655 177.584 0.071 0.000 1.246 500 A CA 2.600 54.684 52.037 0.077 0.000 0.689 500 A CB -0.976 18.069 19.000 0.076 0.000 0.826 500 A HN 0.812 nan 8.150 nan 0.000 0.497 501 Q N -1.141 118.687 119.800 0.045 0.000 1.994 501 Q HA 0.092 4.461 4.340 0.048 0.000 0.198 501 Q C 2.238 178.254 176.000 0.026 0.000 0.976 501 Q CA 1.814 57.637 55.803 0.033 0.000 0.828 501 Q CB -0.457 28.292 28.738 0.018 0.000 0.894 501 Q HN 0.606 nan 8.270 nan 0.000 0.432 502 A N 0.850 123.683 122.820 0.022 0.000 1.908 502 A HA -0.149 4.200 4.320 0.048 0.000 0.218 502 A C 2.317 179.905 177.584 0.007 0.000 1.181 502 A CA 1.815 53.859 52.037 0.011 0.000 0.627 502 A CB -1.302 17.705 19.000 0.012 0.000 0.818 502 A HN 0.594 nan 8.150 nan 0.000 0.445 503 A N -1.026 121.811 122.820 0.028 0.000 2.131 503 A HA -0.154 4.195 4.320 0.048 0.000 0.220 503 A C 2.217 179.792 177.584 -0.015 0.000 1.158 503 A CA 1.608 53.661 52.037 0.025 0.000 0.665 503 A CB -0.366 18.687 19.000 0.088 0.000 0.795 503 A HN 0.590 nan 8.150 nan 0.000 0.460 504 R N -1.835 118.677 120.500 0.021 0.000 2.121 504 R HA 0.061 4.430 4.340 0.048 0.000 0.206 504 R C 2.237 178.562 176.300 0.041 0.000 1.094 504 R CA 0.760 56.897 56.100 0.061 0.000 1.055 504 R CB -0.263 30.088 30.300 0.085 0.000 0.964 504 R HN 0.577 nan 8.270 nan 0.000 0.473 505 Q N 0.511 120.319 119.800 0.013 0.000 2.308 505 Q HA -0.121 4.247 4.340 0.048 0.000 0.209 505 Q C 1.844 177.840 176.000 -0.007 0.000 0.985 505 Q CA 1.019 56.825 55.803 0.004 0.000 0.881 505 Q CB 0.016 28.748 28.738 -0.010 0.000 0.917 505 Q HN 0.083 nan 8.270 nan 0.000 0.443 506 V N 0.395 120.276 119.914 -0.055 0.000 3.078 506 V HA -0.203 3.946 4.120 0.048 0.000 0.265 506 V C 1.458 177.484 176.094 -0.113 0.000 1.122 506 V CA 1.280 63.524 62.300 -0.094 0.000 1.141 506 V CB -0.474 31.273 31.823 -0.126 0.000 0.735 506 V HN 0.465 nan 8.190 nan 0.000 0.498 507 H N -1.235 117.814 119.070 -0.034 0.000 2.555 507 H HA 0.078 4.661 4.556 0.045 0.000 0.269 507 H C 1.677 176.984 175.328 -0.035 0.000 0.988 507 H CA 0.527 56.541 56.048 -0.056 0.000 1.178 507 H CB 0.315 30.053 29.762 -0.040 0.000 1.373 507 H HN 0.280 nan 8.280 nan 0.000 0.588 508 L N 0.093 121.375 121.223 0.099 0.000 2.675 508 L HA -0.027 4.342 4.340 0.048 0.000 0.238 508 L C 0.304 177.196 176.870 0.035 0.000 1.155 508 L CA 0.380 55.265 54.840 0.074 0.000 0.881 508 L CB -0.743 41.354 42.059 0.064 0.000 1.008 508 L HN 0.148 nan 8.230 nan 0.000 0.443 509 C N -0.566 118.739 119.300 0.007 0.000 2.408 509 C HA 0.428 4.917 4.460 0.048 0.000 0.321 509 C C 0.872 175.847 174.990 -0.026 0.000 1.245 509 C CA -1.562 57.452 59.018 -0.006 0.000 1.523 509 C CB 1.579 29.310 27.740 -0.015 0.000 2.178 509 C HN 0.298 nan 8.230 nan 0.000 0.488 510 R N 1.586 122.087 120.500 0.002 0.000 2.537 510 R HA 0.348 4.716 4.340 0.048 0.000 0.281 510 R C 1.296 177.575 176.300 -0.034 0.000 0.988 510 R CA 1.812 57.910 56.100 -0.004 0.000 1.077 510 R CB -0.034 30.292 30.300 0.044 0.000 0.932 510 R HN 1.296 nan 8.270 nan 0.000 0.409 511 G N 2.447 111.178 108.800 -0.115 0.000 2.198 511 G HA2 -0.246 3.742 3.960 0.048 0.000 0.260 511 G HA3 -0.246 3.742 3.960 0.048 0.000 0.260 511 G C -0.318 174.548 174.900 -0.057 0.000 1.025 511 G CA 0.228 45.292 45.100 -0.060 0.000 0.769 511 G HN 0.483 nan 8.290 nan 0.000 0.507 512 V N -0.015 119.704 119.914 -0.325 0.000 2.513 512 V HA 0.763 4.912 4.120 0.048 0.000 0.299 512 V C -0.380 175.482 176.094 -0.386 0.000 1.035 512 V CA -0.716 61.503 62.300 -0.135 0.000 0.889 512 V CB 1.551 33.307 31.823 -0.111 0.000 0.988 512 V HN 0.212 nan 8.190 nan 0.000 0.440 513 F N 6.010 125.932 119.950 -0.046 0.000 2.532 513 F HA 0.455 5.012 4.527 0.050 0.000 0.365 513 F C -2.057 173.747 175.800 0.006 0.000 1.112 513 F CA -2.492 55.506 58.000 -0.002 0.000 1.082 513 F CB 1.629 40.654 39.000 0.042 0.000 1.319 513 F HN 0.315 nan 8.300 nan 0.000 0.457 514 P HA 0.200 nan 4.420 nan 0.000 0.269 514 P C -0.826 176.581 177.300 0.177 0.000 1.215 514 P CA -0.053 63.075 63.100 0.046 0.000 0.780 514 P CB 1.686 33.342 31.700 -0.074 0.000 0.898 515 L N 2.042 123.391 121.223 0.211 0.000 2.439 515 L HA 0.341 4.709 4.340 0.048 0.000 0.270 515 L C -0.132 176.945 176.870 0.345 0.000 0.972 515 L CA -1.184 53.839 54.840 0.305 0.000 0.836 515 L CB 2.024 44.268 42.059 0.308 0.000 1.255 515 L HN 0.254 nan 8.230 nan 0.000 0.404 516 L N 3.737 125.157 121.223 0.329 0.000 2.290 516 L HA 0.334 4.703 4.340 0.048 0.000 0.284 516 L C -0.955 176.027 176.870 0.187 0.000 1.078 516 L CA 0.182 55.147 54.840 0.208 0.000 0.815 516 L CB 0.633 42.753 42.059 0.102 0.000 1.162 516 L HN 0.376 nan 8.230 nan 0.000 0.435 517 Y N 5.263 125.517 120.300 -0.076 0.000 2.335 517 Y HA 0.447 5.026 4.550 0.048 0.000 0.339 517 Y C 0.912 176.651 175.900 -0.268 0.000 0.987 517 Y CA -0.348 57.537 58.100 -0.357 0.000 1.140 517 Y CB 1.030 39.276 38.460 -0.357 0.000 1.173 517 Y HN 0.760 nan 8.280 nan 0.000 0.486 518 R N 1.741 121.799 120.500 -0.736 0.000 2.062 518 R HA 0.044 4.413 4.340 0.048 0.000 0.218 518 R C -0.097 175.837 176.300 -0.611 0.000 1.161 518 R CA 0.129 55.920 56.100 -0.515 0.000 0.994 518 R CB -0.218 29.856 30.300 -0.376 0.000 0.888 518 R HN 0.608 nan 8.270 nan 0.000 0.442 519 E N 2.837 122.512 120.200 -0.875 0.000 3.120 519 E HA -0.115 4.264 4.350 0.048 0.000 0.292 519 E C -2.199 174.233 176.600 -0.281 0.000 0.914 519 E CA -0.102 55.965 56.400 -0.555 0.000 0.988 519 E CB -0.487 28.869 29.700 -0.573 0.000 0.994 519 E HN 0.149 nan 8.360 nan 0.000 0.493 520 P HA 0.225 nan 4.420 nan 0.000 0.278 520 P C -2.402 174.894 177.300 -0.007 0.000 1.238 520 P CA -1.437 61.625 63.100 -0.064 0.000 0.794 520 P CB -0.198 31.470 31.700 -0.053 0.000 0.955 521 P HA 0.051 nan 4.420 nan 0.000 0.266 521 P C 0.231 177.560 177.300 0.048 0.000 1.195 521 P CA 0.286 63.423 63.100 0.063 0.000 0.768 521 P CB 0.329 32.071 31.700 0.071 0.000 0.838 522 E N 1.087 121.319 120.200 0.053 0.000 2.435 522 E HA 0.042 4.421 4.350 0.048 0.000 0.256 522 E C 1.419 178.049 176.600 0.050 0.000 1.245 522 E CA 0.070 56.494 56.400 0.041 0.000 0.989 522 E CB 0.170 29.889 29.700 0.031 0.000 0.983 522 E HN 0.431 nan 8.360 nan 0.000 0.480 523 A N 1.156 124.001 122.820 0.041 0.000 1.873 523 A HA -0.070 4.279 4.320 0.048 0.000 0.215 523 A C 1.262 178.888 177.584 0.071 0.000 1.186 523 A CA 0.927 52.991 52.037 0.045 0.000 0.616 523 A CB -0.224 18.796 19.000 0.032 0.000 0.823 523 A HN 0.501 nan 8.150 nan 0.000 0.442 524 I N -1.208 119.405 120.570 0.071 0.000 2.297 524 I HA 0.085 4.283 4.170 0.048 0.000 0.291 524 I C 0.793 176.992 176.117 0.137 0.000 1.033 524 I CA -0.569 60.789 61.300 0.098 0.000 1.253 524 I CB 1.187 39.224 38.000 0.062 0.000 1.396 524 I HN 0.598 nan 8.210 nan 0.000 0.476 525 W N 6.216 127.506 121.300 -0.016 0.000 2.302 525 W HA -0.373 4.315 4.660 0.047 0.000 0.320 525 W C 2.267 178.774 176.519 -0.020 0.000 1.241 525 W CA 2.493 59.823 57.345 -0.024 0.000 1.264 525 W CB -0.126 29.312 29.460 -0.037 0.000 1.154 525 W HN 0.639 nan 8.180 nan 0.000 0.483 526 A N 0.381 123.216 122.820 0.025 0.000 1.870 526 A HA -0.351 3.997 4.320 0.048 0.000 0.219 526 A C 1.801 179.279 177.584 -0.177 0.000 1.224 526 A CA 2.664 54.623 52.037 -0.130 0.000 0.650 526 A CB -1.388 17.610 19.000 -0.003 0.000 0.836 526 A HN 0.387 nan 8.150 nan 0.000 0.454 527 D N -0.796 119.555 120.400 -0.081 0.000 2.182 527 D HA -0.127 4.541 4.640 0.048 0.000 0.201 527 D C 1.571 177.809 176.300 -0.104 0.000 0.986 527 D CA 1.622 55.581 54.000 -0.068 0.000 0.847 527 D CB -0.503 40.285 40.800 -0.020 0.000 0.942 527 D HN 0.676 nan 8.370 nan 0.000 0.467 528 D N -0.175 120.142 120.400 -0.137 0.000 2.097 528 D HA -0.112 4.556 4.640 0.048 0.000 0.197 528 D C 2.110 178.249 176.300 -0.267 0.000 0.984 528 D CA 0.782 54.691 54.000 -0.151 0.000 0.826 528 D CB 0.225 40.957 40.800 -0.114 0.000 0.973 528 D HN -0.115 nan 8.370 nan 0.000 0.460 529 V N 1.030 120.688 119.914 -0.426 0.000 2.282 529 V HA -0.268 3.881 4.120 0.048 0.000 0.249 529 V C 1.827 177.750 176.094 -0.285 0.000 1.057 529 V CA 2.102 64.128 62.300 -0.456 0.000 1.032 529 V CB -0.597 30.824 31.823 -0.670 0.000 0.645 529 V HN 0.278 nan 8.190 nan 0.000 0.447 530 D N -0.226 120.041 120.400 -0.222 0.000 2.117 530 D HA -0.136 4.532 4.640 0.048 0.000 0.197 530 D C 2.391 178.628 176.300 -0.104 0.000 0.987 530 D CA 1.147 55.065 54.000 -0.137 0.000 0.829 530 D CB -0.316 40.426 40.800 -0.097 0.000 0.961 530 D HN 0.416 nan 8.370 nan 0.000 0.460 531 R N 0.349 120.786 120.500 -0.105 0.000 2.148 531 R HA 0.040 4.408 4.340 0.048 0.000 0.227 531 R C 2.331 178.546 176.300 -0.142 0.000 1.103 531 R CA 0.579 56.648 56.100 -0.052 0.000 0.983 531 R CB 0.036 30.349 30.300 0.021 0.000 0.874 531 R HN 0.177 nan 8.270 nan 0.000 0.451 532 R N 0.112 120.416 120.500 -0.326 0.000 2.062 532 R HA -0.042 4.327 4.340 0.048 0.000 0.229 532 R C 2.311 178.524 176.300 -0.144 0.000 1.128 532 R CA 0.973 56.783 56.100 -0.484 0.000 0.960 532 R CB -0.394 29.573 30.300 -0.556 0.000 0.855 532 R HN 0.009 nan 8.270 nan 0.000 0.432 533 V N 1.337 121.180 119.914 -0.118 0.000 2.215 533 V HA -0.331 3.818 4.120 0.048 0.000 0.246 533 V C 2.236 178.328 176.094 -0.004 0.000 1.047 533 V CA 1.994 64.262 62.300 -0.053 0.000 0.999 533 V CB -0.508 31.276 31.823 -0.065 0.000 0.635 533 V HN 0.265 nan 8.190 nan 0.000 0.450 534 Q N -0.981 118.819 119.800 -0.000 0.000 2.118 534 Q HA -0.270 4.099 4.340 0.048 0.000 0.211 534 Q C 1.870 177.911 176.000 0.068 0.000 0.998 534 Q CA 2.363 58.181 55.803 0.025 0.000 0.872 534 Q CB -0.825 27.930 28.738 0.030 0.000 0.925 534 Q HN 0.640 nan 8.270 nan 0.000 0.414 535 F N 0.079 120.009 119.950 -0.032 0.000 2.063 535 F HA -0.296 4.259 4.527 0.047 0.000 0.297 535 F C 1.985 177.796 175.800 0.018 0.000 1.099 535 F CA 2.181 60.192 58.000 0.018 0.000 1.220 535 F CB -0.935 38.080 39.000 0.024 0.000 0.972 535 F HN 0.156 nan 8.300 nan 0.000 0.487 536 G N 0.286 109.065 108.800 -0.036 0.000 2.446 536 G HA2 -0.263 3.725 3.960 0.048 0.000 0.217 536 G HA3 -0.263 3.725 3.960 0.048 0.000 0.217 536 G C 1.843 176.665 174.900 -0.129 0.000 1.168 536 G CA 1.293 46.326 45.100 -0.111 0.000 0.771 536 G HN 0.501 nan 8.290 nan 0.000 0.551 537 I N 0.326 120.851 120.570 -0.075 0.000 2.202 537 I HA -0.112 4.087 4.170 0.048 0.000 0.242 537 I C 2.764 178.827 176.117 -0.092 0.000 1.091 537 I CA 1.041 62.305 61.300 -0.060 0.000 1.368 537 I CB -0.297 37.683 38.000 -0.033 0.000 1.058 537 I HN 0.268 nan 8.210 nan 0.000 0.410 538 E N 0.888 121.026 120.200 -0.104 0.000 2.019 538 E HA -0.258 4.120 4.350 0.048 0.000 0.208 538 E C 2.232 178.716 176.600 -0.192 0.000 1.030 538 E CA 2.237 58.565 56.400 -0.120 0.000 0.856 538 E CB -0.291 29.354 29.700 -0.092 0.000 0.781 538 E HN 0.426 nan 8.360 nan 0.000 0.471 539 S N 0.583 116.084 115.700 -0.330 0.000 2.393 539 S HA -0.271 4.228 4.470 0.048 0.000 0.234 539 S C 2.085 176.530 174.600 -0.258 0.000 1.064 539 S CA 1.384 59.383 58.200 -0.335 0.000 1.088 539 S CB -1.108 61.822 63.200 -0.451 0.000 0.939 539 S HN 0.530 nan 8.310 nan 0.000 0.448 540 G N 1.741 110.426 108.800 -0.192 0.000 2.421 540 G HA2 -0.179 3.810 3.960 0.048 0.000 0.216 540 G HA3 -0.179 3.810 3.960 0.048 0.000 0.216 540 G C 1.406 176.192 174.900 -0.190 0.000 1.171 540 G CA 1.093 46.110 45.100 -0.138 0.000 0.775 540 G HN 0.460 nan 8.290 nan 0.000 0.543 541 K N -0.229 120.089 120.400 -0.136 0.000 1.965 541 K HA 0.027 4.376 4.320 0.048 0.000 0.218 541 K C 2.359 178.864 176.600 -0.158 0.000 1.048 541 K CA 1.050 57.266 56.287 -0.118 0.000 0.960 541 K CB -0.706 31.745 32.500 -0.081 0.000 0.732 541 K HN 0.131 nan 8.250 nan 0.000 0.444 542 L N 1.417 122.550 121.223 -0.149 0.000 2.064 542 L HA -0.358 4.010 4.340 0.048 0.000 0.234 542 L C 1.920 178.668 176.870 -0.203 0.000 1.103 542 L CA 2.142 56.893 54.840 -0.148 0.000 0.824 542 L CB -0.494 41.488 42.059 -0.129 0.000 0.919 542 L HN 0.364 nan 8.230 nan 0.000 0.447 543 R N -0.526 119.775 120.500 -0.330 0.000 2.313 543 R HA 0.154 4.523 4.340 0.048 0.000 0.199 543 R C 1.203 177.208 176.300 -0.491 0.000 0.958 543 R CA 0.626 56.465 56.100 -0.435 0.000 1.047 543 R CB -0.276 29.659 30.300 -0.608 0.000 0.955 543 R HN 0.642 nan 8.270 nan 0.000 0.481 544 G N 0.853 109.434 108.800 -0.366 0.000 2.137 544 G HA2 -0.279 3.710 3.960 0.048 0.000 0.237 544 G HA3 -0.279 3.710 3.960 0.048 0.000 0.237 544 G C 0.431 175.266 174.900 -0.108 0.000 1.002 544 G CA -0.088 44.887 45.100 -0.207 0.000 0.702 544 G HN 0.457 nan 8.290 nan 0.000 0.515 545 F N -0.216 119.668 119.950 -0.110 0.000 2.367 545 F HA 0.321 4.879 4.527 0.052 0.000 0.298 545 F C 1.473 177.211 175.800 -0.104 0.000 1.094 545 F CA 0.637 58.553 58.000 -0.139 0.000 1.409 545 F CB 0.089 38.963 39.000 -0.209 0.000 1.064 545 F HN 0.259 nan 8.300 nan 0.000 0.528 546 L N -1.434 119.825 121.223 0.060 0.000 2.434 546 L HA 0.704 5.072 4.340 0.048 0.000 0.260 546 L C -0.826 176.038 176.870 -0.010 0.000 0.983 546 L CA -1.235 53.617 54.840 0.021 0.000 0.820 546 L CB 1.756 43.825 42.059 0.015 0.000 1.361 546 L HN -0.319 nan 8.230 nan 0.000 0.410 547 R N 0.819 121.313 120.500 -0.008 0.000 2.854 547 R HA 0.672 5.041 4.340 0.048 0.000 0.271 547 R C -0.692 175.601 176.300 -0.012 0.000 0.994 547 R CA -1.035 55.056 56.100 -0.014 0.000 0.945 547 R CB 2.479 32.774 30.300 -0.009 0.000 1.194 547 R HN 0.579 nan 8.270 nan 0.000 0.476 548 V N 0.370 120.277 119.914 -0.013 0.000 3.083 548 V HA 0.133 4.282 4.120 0.048 0.000 0.303 548 V C 1.698 177.787 176.094 -0.008 0.000 1.151 548 V CA 1.068 63.361 62.300 -0.011 0.000 1.275 548 V CB 0.031 31.848 31.823 -0.010 0.000 0.950 548 V HN 1.076 nan 8.190 nan 0.000 0.506 549 G N 1.848 110.643 108.800 -0.007 0.000 2.458 549 G HA2 -0.264 3.725 3.960 0.048 0.000 0.237 549 G HA3 -0.264 3.725 3.960 0.048 0.000 0.237 549 G C -0.010 174.886 174.900 -0.006 0.000 1.113 549 G CA 0.336 45.433 45.100 -0.005 0.000 0.655 549 G HN 0.859 nan 8.290 nan 0.000 0.513 550 D N 0.847 121.243 120.400 -0.008 0.000 2.474 550 D HA 0.412 5.081 4.640 0.048 0.000 0.232 550 D C 1.061 177.354 176.300 -0.013 0.000 1.177 550 D CA 0.361 54.355 54.000 -0.010 0.000 0.876 550 D CB 0.455 41.248 40.800 -0.011 0.000 1.208 550 D HN 0.415 nan 8.370 nan 0.000 0.464 551 L N 0.846 122.059 121.223 -0.017 0.000 2.358 551 L HA 0.674 5.042 4.340 0.048 0.000 0.268 551 L C -0.259 176.594 176.870 -0.028 0.000 1.032 551 L CA -0.859 53.969 54.840 -0.020 0.000 0.805 551 L CB 1.681 43.729 42.059 -0.019 0.000 1.253 551 L HN 0.090 nan 8.230 nan 0.000 0.452 552 V N 2.121 122.018 119.914 -0.028 0.000 3.012 552 V HA 0.466 4.615 4.120 0.048 0.000 0.307 552 V C -0.999 175.075 176.094 -0.034 0.000 1.166 552 V CA -0.607 61.672 62.300 -0.035 0.000 0.974 552 V CB 2.734 34.540 31.823 -0.028 0.000 1.040 552 V HN 0.368 nan 8.190 nan 0.000 0.428 553 I N 4.619 125.163 120.570 -0.043 0.000 2.460 553 I HA 0.605 4.804 4.170 0.048 0.000 0.298 553 I C -0.347 175.754 176.117 -0.026 0.000 0.989 553 I CA -0.618 60.661 61.300 -0.036 0.000 1.173 553 I CB 1.661 39.632 38.000 -0.048 0.000 1.338 553 I HN 0.258 nan 8.210 nan 0.000 0.456 554 V N 6.044 125.948 119.914 -0.017 0.000 2.531 554 V HA 0.492 4.640 4.120 0.048 0.000 0.301 554 V C -0.187 175.907 176.094 -0.000 0.000 1.034 554 V CA -0.709 61.584 62.300 -0.012 0.000 0.865 554 V CB 2.428 34.241 31.823 -0.017 0.000 0.995 554 V HN 0.448 nan 8.190 nan 0.000 0.424 555 V N 4.324 124.242 119.914 0.008 0.000 2.495 555 V HA 0.851 4.999 4.120 0.048 0.000 0.298 555 V C 0.231 176.344 176.094 0.032 0.000 1.031 555 V CA -0.135 62.182 62.300 0.028 0.000 0.871 555 V CB 1.882 33.727 31.823 0.037 0.000 0.988 555 V HN 1.111 nan 8.190 nan 0.000 0.432 556 T N 1.370 115.955 114.554 0.052 0.000 2.647 556 T HA 0.851 5.230 4.350 0.048 0.000 0.295 556 T C -0.046 174.733 174.700 0.131 0.000 1.126 556 T CA -0.270 61.863 62.100 0.055 0.000 1.040 556 T CB 1.717 70.585 68.868 -0.001 0.000 1.472 556 T HN 0.911 nan 8.240 nan 0.000 0.500 557 G N -0.958 107.946 108.800 0.173 0.000 2.788 557 G HA2 0.536 4.525 3.960 0.048 0.000 0.293 557 G HA3 0.536 4.525 3.960 0.048 0.000 0.293 557 G C 0.021 175.156 174.900 0.393 0.000 1.305 557 G CA -0.710 44.558 45.100 0.280 0.000 1.005 557 G HN 0.943 nan 8.290 nan 0.000 0.496 558 W N -0.240 121.217 121.300 0.262 0.000 3.211 558 W HA 0.364 5.051 4.660 0.046 0.000 0.292 558 W C 0.130 176.741 176.519 0.153 0.000 1.268 558 W CA -0.162 57.316 57.345 0.222 0.000 1.702 558 W CB -0.245 29.269 29.460 0.090 0.000 1.092 558 W HN 0.559 nan 8.180 nan 0.000 0.643 559 R N -0.778 119.357 120.500 -0.608 0.000 2.709 559 R HA 0.497 4.866 4.340 0.048 0.000 0.270 559 R C -3.466 172.205 176.300 -1.047 0.000 1.038 559 R CA -1.703 53.618 56.100 -1.298 0.000 0.872 559 R CB -0.042 29.291 30.300 -1.611 0.000 1.259 559 R HN -0.395 nan 8.270 nan 0.000 0.473 560 P HA 0.440 nan 4.420 nan 0.000 0.268 560 P C -0.301 176.868 177.300 -0.218 0.000 1.205 560 P CA 0.973 63.761 63.100 -0.520 0.000 0.771 560 P CB 0.950 32.239 31.700 -0.684 0.000 0.858 561 G N 0.712 109.522 108.800 0.017 0.000 2.459 561 G HA2 0.068 4.057 3.960 0.048 0.000 0.685 561 G HA3 0.068 4.057 3.960 0.048 0.000 0.685 561 G C -0.657 174.310 174.900 0.112 0.000 1.303 561 G CA -0.615 44.527 45.100 0.071 0.000 0.907 561 G HN 0.548 nan 8.290 nan 0.000 0.632 562 S N -0.634 115.088 115.700 0.036 0.000 2.592 562 S HA 0.629 5.128 4.470 0.048 0.000 0.271 562 S C 1.543 176.032 174.600 -0.184 0.000 1.326 562 S CA 1.679 59.863 58.200 -0.027 0.000 1.024 562 S CB 0.820 63.992 63.200 -0.046 0.000 0.921 562 S HN 2.703 nan 8.310 nan 0.000 0.527 563 G N 2.442 111.116 108.800 -0.211 0.000 2.184 563 G HA2 -0.195 3.794 3.960 0.048 0.000 0.206 563 G HA3 -0.195 3.794 3.960 0.048 0.000 0.206 563 G C 0.083 174.743 174.900 -0.400 0.000 0.995 563 G CA 0.276 45.143 45.100 -0.389 0.000 0.651 563 G HN 0.748 nan 8.290 nan 0.000 0.511 564 Y N 1.370 121.695 120.300 0.043 0.000 2.719 564 Y HA 0.375 4.955 4.550 0.049 0.000 0.251 564 Y C 1.319 177.313 175.900 0.156 0.000 1.159 564 Y CA -0.120 58.035 58.100 0.092 0.000 1.166 564 Y CB 0.714 39.067 38.460 -0.179 0.000 1.219 564 Y HN 0.143 nan 8.280 nan 0.000 0.551 565 T N 2.965 117.660 114.554 0.235 0.000 2.937 565 T HA -0.017 4.362 4.350 0.048 0.000 0.316 565 T C 0.876 175.733 174.700 0.262 0.000 1.079 565 T CA 0.640 62.870 62.100 0.217 0.000 1.131 565 T CB 0.196 69.148 68.868 0.141 0.000 1.000 565 T HN 0.678 nan 8.240 nan 0.000 0.549 566 N N 0.966 119.812 118.700 0.244 0.000 2.427 566 N HA 0.012 4.781 4.740 0.048 0.000 0.204 566 N C -0.953 174.655 175.510 0.163 0.000 1.385 566 N CA -0.176 53.005 53.050 0.217 0.000 1.563 566 N CB -0.491 38.173 38.487 0.296 0.000 1.122 566 N HN 0.531 nan 8.380 nan 0.000 0.662 567 I N 1.221 121.875 120.570 0.141 0.000 2.769 567 I HA 0.524 4.723 4.170 0.048 0.000 0.298 567 I C -0.888 175.270 176.117 0.068 0.000 1.128 567 I CA -0.673 60.687 61.300 0.101 0.000 1.031 567 I CB 2.453 40.519 38.000 0.110 0.000 1.235 567 I HN 0.031 nan 8.210 nan 0.000 0.423 568 M N 5.787 125.415 119.600 0.047 0.000 2.267 568 M HA 0.555 5.064 4.480 0.048 0.000 0.289 568 M C -1.871 174.440 176.300 0.018 0.000 1.043 568 M CA -0.344 54.974 55.300 0.029 0.000 0.928 568 M CB 2.315 34.930 32.600 0.024 0.000 1.613 568 M HN 0.651 nan 8.290 nan 0.000 0.450 569 R N 2.661 123.166 120.500 0.008 0.000 2.744 569 R HA 0.748 5.117 4.340 0.048 0.000 0.279 569 R C -1.375 174.922 176.300 -0.005 0.000 0.977 569 R CA -0.995 55.107 56.100 0.003 0.000 0.906 569 R CB 2.756 33.057 30.300 0.000 0.000 1.197 569 R HN 0.493 nan 8.270 nan 0.000 0.463 570 V N 4.539 124.450 119.914 -0.005 0.000 2.370 570 V HA 0.434 4.582 4.120 0.048 0.000 0.283 570 V C -0.289 175.799 176.094 -0.009 0.000 1.023 570 V CA -0.565 61.730 62.300 -0.009 0.000 0.857 570 V CB 1.267 33.086 31.823 -0.007 0.000 0.985 570 V HN 0.467 nan 8.190 nan 0.000 0.443 571 L N 4.310 125.525 121.223 -0.013 0.000 2.362 571 L HA 0.693 5.062 4.340 0.048 0.000 0.271 571 L C 0.271 177.133 176.870 -0.013 0.000 1.002 571 L CA -0.566 54.267 54.840 -0.012 0.000 0.818 571 L CB 2.214 44.265 42.059 -0.014 0.000 1.298 571 L HN 0.667 nan 8.230 nan 0.000 0.420 572 S N 1.889 117.582 115.700 -0.010 0.000 2.585 572 S HA 0.638 5.137 4.470 0.048 0.000 0.277 572 S C -0.052 174.541 174.600 -0.011 0.000 1.241 572 S CA -0.778 57.416 58.200 -0.010 0.000 1.041 572 S CB 1.469 64.664 63.200 -0.007 0.000 0.987 572 S HN 0.360 nan 8.310 nan 0.000 0.512 573 I N 0.000 120.563 120.570 -0.011 0.000 2.984 573 I HA 0.000 4.199 4.170 0.048 0.000 0.288 573 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 573 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494