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 3nnk_1_J DATA FIRST_RESID 2 DATA SEQUENCE DITQFSQLNP PSRLLMGPGP INADPRVLRA MSSQLIGQYD PAMTHYMNEV DATA SEQUENCE MALYRGVFRT ENRWTMLVDG TSRAGIEAIL VSAIRPGDKV LVPVFGRFGH DATA SEQUENCE LLCEIARRCR AEVHTIEVPW GEVFTPDQVE DAVKRIRPRL LLTVQGDTST DATA SEQUENCE TMLQPLAELG EICRRYDALF YTDATASLGG NPLETDVWGL DAVSAGMQXC DATA SEQUENCE LGGPSGTSPI TLSARMEEAI RRRKCVEEGI RTDAHRDGDE EMIYSNYFDL DATA SEQUENCE GMVMDYWGPE RLNHHTEATT ALFGARECAR LILQEGLDYG IARHKLHGDA DATA SEQUENCE LVKGIQAMGL ETFGDLKHKM NNVLGVVIPQ GINGDQARKL MLEDFGIEIG DATA SEQUENCE TSFGPLHGKV WRIGTMGYNA RKDCVMTTLS ALEAVLNYLK FPTTQGAAMQ DATA SEQUENCE AAWDHYRSER 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.443 176.300 0.239 0.000 2.045 2 D CA 0.000 54.072 54.000 0.121 0.000 0.868 2 D CB 0.000 40.840 40.800 0.066 0.000 0.688 3 I N 0.617 121.309 120.570 0.202 0.000 2.585 3 I HA 0.002 4.172 4.170 -0.000 0.000 0.254 3 I C 1.996 178.266 176.117 0.255 0.000 1.129 3 I CA 2.087 63.547 61.300 0.267 0.000 1.455 3 I CB -0.342 37.718 38.000 0.101 0.000 1.111 3 I HN 0.618 nan 8.210 nan 0.000 0.433 4 T N -0.195 114.440 114.554 0.135 0.000 2.849 4 T HA -0.264 4.086 4.350 -0.000 0.000 0.270 4 T C 1.448 176.187 174.700 0.066 0.000 1.066 4 T CA 1.509 63.661 62.100 0.087 0.000 1.130 4 T CB -0.815 68.082 68.868 0.047 0.000 0.864 4 T HN 0.679 nan 8.240 nan 0.000 0.481 5 Q N 0.109 119.931 119.800 0.036 0.000 2.322 5 Q HA 0.240 4.580 4.340 -0.000 0.000 0.203 5 Q C -0.567 175.282 176.000 -0.251 0.000 0.923 5 Q CA -0.135 55.607 55.803 -0.102 0.000 0.949 5 Q CB -0.381 28.260 28.738 -0.162 0.000 1.039 5 Q HN 0.505 nan 8.270 nan 0.000 0.496 6 F N 2.594 122.546 119.950 0.003 0.000 2.293 6 F HA 0.229 4.756 4.527 0.000 0.000 0.370 6 F C 0.529 176.332 175.800 0.004 0.000 1.090 6 F CA -0.816 57.186 58.000 0.004 0.000 1.133 6 F CB 0.991 39.993 39.000 0.003 0.000 1.360 6 F HN 0.033 nan 8.300 nan 0.000 0.489 7 S N 2.029 117.792 115.700 0.106 0.000 2.681 7 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 7 S C -0.128 174.519 174.600 0.078 0.000 1.209 7 S CA -1.112 57.130 58.200 0.071 0.000 0.988 7 S CB 0.932 64.148 63.200 0.027 0.000 1.006 7 S HN 0.653 nan 8.310 nan 0.000 0.558 8 Q N 0.288 120.120 119.800 0.054 0.000 2.479 8 Q HA 0.196 4.536 4.340 -0.000 0.000 0.267 8 Q C -0.284 175.743 176.000 0.044 0.000 1.071 8 Q CA -0.601 55.230 55.803 0.046 0.000 0.935 8 Q CB 0.148 28.905 28.738 0.033 0.000 1.295 8 Q HN 0.631 nan 8.270 nan 0.000 0.476 9 L N 2.266 123.514 121.223 0.041 0.000 2.540 9 L HA 0.027 4.367 4.340 -0.000 0.000 0.276 9 L C -0.258 176.630 176.870 0.029 0.000 1.212 9 L CA 1.134 55.997 54.840 0.038 0.000 0.893 9 L CB -0.062 42.017 42.059 0.034 0.000 1.138 9 L HN 1.054 nan 8.230 nan 0.000 0.491 10 N N 5.548 124.264 118.700 0.027 0.000 2.732 10 N HA 0.254 4.994 4.740 -0.000 0.000 0.235 10 N C -2.418 173.104 175.510 0.020 0.000 1.466 10 N CA -0.808 52.255 53.050 0.021 0.000 0.751 10 N CB 1.041 39.538 38.487 0.016 0.000 1.317 10 N HN 0.454 nan 8.380 nan 0.000 0.525 11 P HA 0.302 nan 4.420 nan 0.000 0.271 11 P C -2.551 174.761 177.300 0.021 0.000 1.216 11 P CA -0.638 62.476 63.100 0.024 0.000 0.776 11 P CB 0.313 32.030 31.700 0.028 0.000 0.881 12 P HA 0.068 nan 4.420 nan 0.000 0.274 12 P C -0.061 177.252 177.300 0.022 0.000 1.231 12 P CA -0.304 62.807 63.100 0.018 0.000 0.790 12 P CB 0.537 32.247 31.700 0.016 0.000 0.951 13 S N 2.290 118.002 115.700 0.020 0.000 2.544 13 S HA 0.093 4.563 4.470 -0.000 0.000 0.290 13 S C -0.033 174.585 174.600 0.029 0.000 1.276 13 S CA -0.210 58.005 58.200 0.025 0.000 1.075 13 S CB -0.668 62.545 63.200 0.021 0.000 0.849 13 S HN 0.243 nan 8.310 nan 0.000 0.494 14 R N 3.703 124.225 120.500 0.036 0.000 2.538 14 R HA 0.337 4.677 4.340 -0.000 0.000 0.292 14 R C -1.391 174.934 176.300 0.042 0.000 1.008 14 R CA -0.781 55.342 56.100 0.039 0.000 0.896 14 R CB 1.425 31.750 30.300 0.041 0.000 1.187 14 R HN 0.594 nan 8.270 nan 0.000 0.440 15 L N 4.793 126.036 121.223 0.034 0.000 2.288 15 L HA 0.360 4.700 4.340 -0.000 0.000 0.283 15 L C -0.644 176.238 176.870 0.021 0.000 1.072 15 L CA -0.084 54.770 54.840 0.023 0.000 0.862 15 L CB 0.341 42.403 42.059 0.005 0.000 1.245 15 L HN 0.489 nan 8.230 nan 0.000 0.432 16 L N 6.519 127.762 121.223 0.034 0.000 2.385 16 L HA 0.248 4.588 4.340 -0.000 0.000 0.285 16 L C 0.401 177.288 176.870 0.029 0.000 1.125 16 L CA 0.065 54.928 54.840 0.039 0.000 0.890 16 L CB 0.225 42.318 42.059 0.057 0.000 1.251 16 L HN 0.609 nan 8.230 nan 0.000 0.445 17 M N 2.440 122.048 119.600 0.013 0.000 2.869 17 M HA 0.279 4.759 4.480 -0.000 0.000 0.338 17 M C 0.651 176.962 176.300 0.018 0.000 1.227 17 M CA -0.067 55.235 55.300 0.003 0.000 0.946 17 M CB 0.306 32.888 32.600 -0.030 0.000 1.299 17 M HN 0.524 nan 8.290 nan 0.000 0.518 18 G N 1.343 110.169 108.800 0.043 0.000 2.736 18 G HA2 0.525 4.485 3.960 -0.000 0.000 0.229 18 G HA3 0.525 4.485 3.960 -0.000 0.000 0.229 18 G C -1.935 173.017 174.900 0.087 0.000 1.380 18 G CA -0.512 44.626 45.100 0.063 0.000 1.040 18 G HN 0.134 nan 8.290 nan 0.000 0.568 19 P HA 0.224 nan 4.420 nan 0.000 0.236 19 P C 0.530 177.905 177.300 0.125 0.000 1.177 19 P CA 1.091 64.269 63.100 0.131 0.000 0.773 19 P CB 0.664 32.469 31.700 0.174 0.000 0.878 20 G N 0.761 109.633 108.800 0.119 0.000 2.326 20 G HA2 0.180 4.140 3.960 -0.000 0.000 0.478 20 G HA3 0.180 4.140 3.960 -0.000 0.000 0.478 20 G C -3.244 171.724 174.900 0.113 0.000 1.551 20 G CA -0.878 44.286 45.100 0.107 0.000 0.946 20 G HN -0.084 nan 8.290 nan 0.000 0.671 21 P HA 0.679 nan 4.420 nan 0.000 0.274 21 P C -0.144 177.205 177.300 0.081 0.000 1.256 21 P CA -0.471 62.678 63.100 0.082 0.000 0.795 21 P CB 1.199 32.943 31.700 0.073 0.000 1.038 22 I N -2.005 118.613 120.570 0.081 0.000 2.957 22 I HA 0.442 4.612 4.170 -0.000 0.000 0.310 22 I C -0.533 175.639 176.117 0.092 0.000 1.063 22 I CA -1.172 60.180 61.300 0.086 0.000 1.033 22 I CB 1.251 39.307 38.000 0.093 0.000 1.230 22 I HN 0.121 nan 8.210 nan 0.000 0.447 23 N N 3.113 121.878 118.700 0.108 0.000 2.359 23 N HA 0.332 5.072 4.740 -0.000 0.000 0.261 23 N C -0.335 175.249 175.510 0.125 0.000 1.267 23 N CA 0.534 53.661 53.050 0.129 0.000 0.864 23 N CB 0.499 39.103 38.487 0.194 0.000 1.063 23 N HN 0.848 nan 8.380 nan 0.000 0.474 24 A N 2.019 124.863 122.820 0.039 0.000 2.388 24 A HA 0.053 4.373 4.320 -0.000 0.000 0.257 24 A C 0.226 177.673 177.584 -0.228 0.000 1.095 24 A CA -0.494 51.523 52.037 -0.033 0.000 0.791 24 A CB 0.310 19.293 19.000 -0.029 0.000 1.029 24 A HN 0.658 nan 8.150 nan 0.000 0.489 25 D N 2.394 122.625 120.400 -0.280 0.000 2.450 25 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 25 D C -1.491 174.570 176.300 -0.398 0.000 1.162 25 D CA -1.258 52.405 54.000 -0.562 0.000 0.879 25 D CB 1.044 41.700 40.800 -0.240 0.000 1.163 25 D HN 0.139 nan 8.370 nan 0.000 0.472 26 P HA -0.129 nan 4.420 nan 0.000 0.217 26 P C 1.032 178.249 177.300 -0.138 0.000 1.148 26 P CA 1.199 64.157 63.100 -0.236 0.000 0.828 26 P CB 0.275 31.855 31.700 -0.200 0.000 0.783 27 R N -0.918 119.503 120.500 -0.133 0.000 2.120 27 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 27 R C 2.065 178.331 176.300 -0.057 0.000 1.123 27 R CA 1.018 57.073 56.100 -0.075 0.000 0.975 27 R CB -1.356 28.910 30.300 -0.056 0.000 0.866 27 R HN 0.126 nan 8.270 nan 0.000 0.446 28 V N 0.714 120.590 119.914 -0.064 0.000 2.379 28 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 28 V C 2.104 178.190 176.094 -0.012 0.000 1.044 28 V CA 1.466 63.751 62.300 -0.025 0.000 1.036 28 V CB -0.395 31.416 31.823 -0.020 0.000 0.664 28 V HN 0.224 nan 8.190 nan 0.000 0.453 29 L N -0.530 120.671 121.223 -0.037 0.000 2.046 29 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 29 L C 2.792 179.658 176.870 -0.007 0.000 1.077 29 L CA 1.663 56.491 54.840 -0.019 0.000 0.747 29 L CB -0.591 41.446 42.059 -0.038 0.000 0.896 29 L HN 0.200 nan 8.230 nan 0.000 0.432 30 R N -0.139 120.348 120.500 -0.021 0.000 2.075 30 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 30 R C 2.405 178.700 176.300 -0.009 0.000 1.126 30 R CA 1.261 57.352 56.100 -0.016 0.000 0.963 30 R CB -0.465 29.819 30.300 -0.028 0.000 0.858 30 R HN 0.350 nan 8.270 nan 0.000 0.435 31 A N 0.822 123.634 122.820 -0.012 0.000 2.019 31 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 31 A C 2.082 179.711 177.584 0.075 0.000 1.164 31 A CA 1.185 53.211 52.037 -0.018 0.000 0.644 31 A CB -0.353 18.631 19.000 -0.027 0.000 0.805 31 A HN 0.208 nan 8.150 nan 0.000 0.449 32 M N 0.191 119.850 119.600 0.099 0.000 2.319 32 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 32 M C 2.210 178.587 176.300 0.128 0.000 1.068 32 M CA 1.526 56.911 55.300 0.143 0.000 1.118 32 M CB -0.234 32.415 32.600 0.082 0.000 1.395 32 M HN 0.621 nan 8.290 nan 0.000 0.435 33 S N -0.714 115.032 115.700 0.077 0.000 2.607 33 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 33 S C 0.977 175.618 174.600 0.068 0.000 0.969 33 S CA 0.017 58.253 58.200 0.059 0.000 0.927 33 S CB -0.423 62.796 63.200 0.031 0.000 0.772 33 S HN 0.366 nan 8.310 nan 0.000 0.533 34 S N 1.062 116.814 115.700 0.086 0.000 2.572 34 S HA 0.445 4.915 4.470 -0.000 0.000 0.279 34 S C 0.311 174.999 174.600 0.146 0.000 1.341 34 S CA 0.136 58.372 58.200 0.059 0.000 1.043 34 S CB 0.374 63.520 63.200 -0.089 0.000 0.887 34 S HN 0.877 nan 8.310 nan 0.000 0.516 35 Q N 2.979 122.839 119.800 0.100 0.000 2.432 35 Q HA 0.433 4.773 4.340 -0.000 0.000 0.264 35 Q C 0.018 176.140 176.000 0.203 0.000 1.035 35 Q CA 0.174 56.048 55.803 0.118 0.000 0.908 35 Q CB -0.194 28.587 28.738 0.072 0.000 1.280 35 Q HN 0.797 nan 8.270 nan 0.000 0.455 36 L N 1.544 122.865 121.223 0.163 0.000 2.375 36 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 36 L C 0.621 177.576 176.870 0.142 0.000 1.058 36 L CA -0.956 53.988 54.840 0.173 0.000 0.803 36 L CB 0.934 43.037 42.059 0.074 0.000 1.212 36 L HN 0.886 nan 8.230 nan 0.000 0.451 37 I N -1.350 119.311 120.570 0.152 0.000 3.237 37 I HA 0.690 4.860 4.170 -0.000 0.000 0.308 37 I C 0.289 176.438 176.117 0.053 0.000 1.093 37 I CA -0.645 60.719 61.300 0.107 0.000 1.001 37 I CB 1.257 39.341 38.000 0.140 0.000 1.245 37 I HN 0.554 nan 8.210 nan 0.000 0.485 38 G N 0.601 109.424 108.800 0.038 0.000 2.606 38 G HA2 0.134 4.094 3.960 -0.000 0.000 0.252 38 G HA3 0.134 4.094 3.960 -0.000 0.000 0.252 38 G C 0.318 175.192 174.900 -0.042 0.000 1.206 38 G CA -0.177 44.925 45.100 0.005 0.000 0.861 38 G HN 0.912 nan 8.290 nan 0.000 0.561 39 Q N -0.512 119.215 119.800 -0.120 0.000 2.061 39 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 39 Q C 0.776 176.532 176.000 -0.407 0.000 0.984 39 Q CA 1.547 57.160 55.803 -0.315 0.000 0.846 39 Q CB -0.116 28.343 28.738 -0.466 0.000 0.902 39 Q HN 0.659 nan 8.270 nan 0.000 0.421 40 Y N 0.625 120.928 120.300 0.005 0.000 2.658 40 Y HA 0.234 4.784 4.550 0.000 0.000 0.276 40 Y C -0.293 175.606 175.900 -0.001 0.000 1.167 40 Y CA -0.791 57.305 58.100 -0.005 0.000 1.230 40 Y CB 0.291 38.754 38.460 0.005 0.000 1.144 40 Y HN 0.060 nan 8.280 nan 0.000 0.529 41 D N 1.623 122.079 120.400 0.094 0.000 2.458 41 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 41 D C -1.771 174.565 176.300 0.060 0.000 1.146 41 D CA -1.181 52.861 54.000 0.070 0.000 0.877 41 D CB 1.785 42.620 40.800 0.058 0.000 1.176 41 D HN 0.081 nan 8.370 nan 0.000 0.461 42 P HA -0.103 nan 4.420 nan 0.000 0.223 42 P C 0.598 177.896 177.300 -0.004 0.000 1.144 42 P CA 0.952 64.063 63.100 0.019 0.000 0.783 42 P CB 0.241 31.938 31.700 -0.005 0.000 0.771 43 A N -1.409 121.407 122.820 -0.007 0.000 1.935 43 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 43 A C 2.125 179.729 177.584 0.033 0.000 1.178 43 A CA 1.216 53.219 52.037 -0.057 0.000 0.640 43 A CB -1.088 17.904 19.000 -0.014 0.000 0.825 43 A HN 0.085 nan 8.150 nan 0.000 0.447 44 M N 0.967 120.634 119.600 0.113 0.000 2.132 44 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 44 M C 2.183 178.518 176.300 0.057 0.000 1.065 44 M CA 2.566 57.950 55.300 0.141 0.000 1.122 44 M CB -0.788 31.836 32.600 0.041 0.000 1.365 44 M HN 0.533 nan 8.290 nan 0.000 0.411 45 T N -2.793 111.772 114.554 0.019 0.000 2.904 45 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 45 T C 2.062 176.777 174.700 0.026 0.000 1.059 45 T CA 1.560 63.652 62.100 -0.013 0.000 1.137 45 T CB -0.977 67.904 68.868 0.021 0.000 0.879 45 T HN 0.566 nan 8.240 nan 0.000 0.467 46 H N -0.020 119.015 119.070 -0.059 0.000 2.357 46 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 46 H C 1.878 177.193 175.328 -0.022 0.000 1.082 46 H CA 1.481 57.477 56.048 -0.087 0.000 1.342 46 H CB -0.337 29.305 29.762 -0.200 0.000 1.389 46 H HN 0.565 nan 8.280 nan 0.000 0.511 47 Y N 0.291 120.626 120.300 0.059 0.000 2.200 47 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 47 Y C 3.142 179.070 175.900 0.046 0.000 1.137 47 Y CA 0.827 58.961 58.100 0.056 0.000 1.163 47 Y CB -0.045 38.523 38.460 0.180 0.000 0.988 47 Y HN 0.145 nan 8.280 nan 0.000 0.518 48 M N 0.037 119.728 119.600 0.151 0.000 2.108 48 M HA -0.305 4.175 4.480 -0.000 0.000 0.261 48 M C 1.618 178.058 176.300 0.233 0.000 1.066 48 M CA 2.040 57.381 55.300 0.067 0.000 1.107 48 M CB -0.568 31.837 32.600 -0.325 0.000 1.356 48 M HN 0.352 nan 8.290 nan 0.000 0.406 49 N N -0.329 118.428 118.700 0.095 0.000 2.166 49 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 49 N C 1.552 177.090 175.510 0.047 0.000 1.019 49 N CA 1.064 54.156 53.050 0.069 0.000 0.856 49 N CB -0.054 38.415 38.487 -0.031 0.000 0.993 49 N HN 0.414 nan 8.380 nan 0.000 0.426 50 E N 0.470 120.661 120.200 -0.015 0.000 2.072 50 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 50 E C 2.049 178.729 176.600 0.133 0.000 0.985 50 E CA 0.781 57.189 56.400 0.015 0.000 0.801 50 E CB 0.048 29.758 29.700 0.015 0.000 0.750 50 E HN 0.140 nan 8.360 nan 0.000 0.452 51 V N 1.543 121.605 119.914 0.246 0.000 2.332 51 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 51 V C 2.300 178.620 176.094 0.376 0.000 1.055 51 V CA 1.750 64.269 62.300 0.364 0.000 1.038 51 V CB -0.434 31.688 31.823 0.498 0.000 0.651 51 V HN 0.324 nan 8.190 nan 0.000 0.450 52 M N -0.317 119.467 119.600 0.306 0.000 2.067 52 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 52 M C 2.469 178.862 176.300 0.156 0.000 1.069 52 M CA 2.284 57.713 55.300 0.214 0.000 1.117 52 M CB -0.709 32.004 32.600 0.189 0.000 1.334 52 M HN 0.390 nan 8.290 nan 0.000 0.407 53 A N 0.809 123.690 122.820 0.102 0.000 1.865 53 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 53 A C 2.153 179.763 177.584 0.044 0.000 1.191 53 A CA 1.598 53.666 52.037 0.052 0.000 0.623 53 A CB -1.135 17.878 19.000 0.021 0.000 0.826 53 A HN 0.453 nan 8.150 nan 0.000 0.444 54 L N -2.323 118.918 121.223 0.030 0.000 2.013 54 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 54 L C 2.606 179.393 176.870 -0.138 0.000 1.073 54 L CA 1.767 56.559 54.840 -0.081 0.000 0.753 54 L CB -0.658 41.312 42.059 -0.149 0.000 0.890 54 L HN 0.485 nan 8.230 nan 0.000 0.432 55 Y N -0.371 119.958 120.300 0.049 0.000 2.373 55 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 55 Y C 2.675 178.666 175.900 0.152 0.000 1.129 55 Y CA 0.715 58.854 58.100 0.065 0.000 1.226 55 Y CB -0.243 38.294 38.460 0.129 0.000 1.000 55 Y HN 0.028 nan 8.280 nan 0.000 0.549 56 R N -0.579 120.061 120.500 0.233 0.000 2.091 56 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 56 R C 2.582 178.936 176.300 0.090 0.000 1.136 56 R CA 1.348 57.541 56.100 0.154 0.000 0.959 56 R CB -0.951 29.390 30.300 0.069 0.000 0.856 56 R HN 0.425 nan 8.270 nan 0.000 0.437 57 G N 0.227 109.042 108.800 0.025 0.000 2.422 57 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 57 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 57 G C 1.451 176.318 174.900 -0.055 0.000 1.146 57 G CA 0.674 45.757 45.100 -0.028 0.000 0.769 57 G HN 0.134 nan 8.290 nan 0.000 0.547 58 V N 0.110 119.970 119.914 -0.090 0.000 2.323 58 V HA -0.034 4.086 4.120 -0.000 0.000 0.244 58 V C 2.389 178.383 176.094 -0.167 0.000 1.041 58 V CA 1.256 63.450 62.300 -0.177 0.000 1.025 58 V CB -0.604 31.041 31.823 -0.296 0.000 0.656 58 V HN 0.283 nan 8.190 nan 0.000 0.451 59 F N -0.153 119.794 119.950 -0.006 0.000 2.502 59 F HA 0.174 4.701 4.527 0.000 0.000 0.298 59 F C 1.323 177.055 175.800 -0.113 0.000 1.111 59 F CA 0.348 58.318 58.000 -0.050 0.000 1.445 59 F CB -0.075 38.908 39.000 -0.029 0.000 1.081 59 F HN 0.047 nan 8.300 nan 0.000 0.558 60 R N 0.740 121.274 120.500 0.057 0.000 3.125 60 R HA -0.172 4.168 4.340 -0.000 0.000 0.258 60 R C -0.251 176.030 176.300 -0.031 0.000 0.968 60 R CA 0.850 56.930 56.100 -0.033 0.000 0.656 60 R CB -2.404 27.823 30.300 -0.121 0.000 1.251 60 R HN 0.292 nan 8.270 nan 0.000 0.428 61 T N -2.007 112.552 114.554 0.009 0.000 2.868 61 T HA 0.401 4.751 4.350 -0.000 0.000 0.306 61 T C 0.371 175.064 174.700 -0.013 0.000 1.224 61 T CA -0.609 61.484 62.100 -0.013 0.000 1.012 61 T CB 1.680 70.537 68.868 -0.018 0.000 1.221 61 T HN 0.312 nan 8.240 nan 0.000 0.499 62 E N 1.058 121.241 120.200 -0.029 0.000 2.498 62 E HA 0.163 4.513 4.350 -0.000 0.000 0.203 62 E C -0.200 176.367 176.600 -0.055 0.000 1.013 62 E CA -0.376 56.002 56.400 -0.036 0.000 0.927 62 E CB 0.254 29.932 29.700 -0.037 0.000 1.012 62 E HN 0.435 nan 8.360 nan 0.000 0.482 63 N N 2.043 120.711 118.700 -0.053 0.000 2.294 63 N HA -0.107 4.633 4.740 -0.000 0.000 0.263 63 N C 0.858 176.293 175.510 -0.125 0.000 1.281 63 N CA 0.402 53.409 53.050 -0.071 0.000 0.846 63 N CB 0.580 39.037 38.487 -0.050 0.000 1.061 63 N HN 0.200 nan 8.380 nan 0.000 0.478 64 R N 2.352 122.706 120.500 -0.244 0.000 2.091 64 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 64 R C -0.010 176.002 176.300 -0.481 0.000 1.136 64 R CA 1.222 57.040 56.100 -0.470 0.000 0.959 64 R CB 0.065 29.906 30.300 -0.766 0.000 0.856 64 R HN 0.636 nan 8.270 nan 0.000 0.437 65 W N 1.543 122.815 121.300 -0.048 0.000 1.738 65 W HA 0.250 4.910 4.660 -0.000 0.000 0.399 65 W C -0.761 175.674 176.519 -0.140 0.000 0.744 65 W CA -0.841 56.453 57.345 -0.085 0.000 1.695 65 W CB 0.842 30.252 29.460 -0.083 0.000 1.820 65 W HN -0.140 nan 8.180 nan 0.000 0.262 66 T N 4.508 119.096 114.554 0.055 0.000 2.786 66 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 66 T C 0.150 174.779 174.700 -0.119 0.000 0.992 66 T CA -0.615 61.472 62.100 -0.021 0.000 0.954 66 T CB 0.779 69.685 68.868 0.064 0.000 0.934 66 T HN 0.319 nan 8.240 nan 0.000 0.440 67 M N 1.833 121.251 119.600 -0.303 0.000 3.517 67 M HA 0.668 5.148 4.480 -0.000 0.000 0.293 67 M C -2.193 173.730 176.300 -0.628 0.000 1.404 67 M CA -1.232 53.606 55.300 -0.770 0.000 0.837 67 M CB 1.404 33.274 32.600 -1.216 0.000 1.756 67 M HN 0.270 nan 8.290 nan 0.000 0.474 68 L N 1.400 122.170 121.223 -0.754 0.000 2.365 68 L HA 0.765 5.105 4.340 -0.000 0.000 0.273 68 L C -0.977 175.874 176.870 -0.032 0.000 1.000 68 L CA -1.205 53.496 54.840 -0.231 0.000 0.819 68 L CB 2.106 44.181 42.059 0.027 0.000 1.284 68 L HN 0.439 nan 8.230 nan 0.000 0.418 69 V N 0.906 120.822 119.914 0.002 0.000 2.394 69 V HA 0.193 4.313 4.120 -0.000 0.000 0.282 69 V C -0.611 175.562 176.094 0.131 0.000 1.031 69 V CA -0.608 61.735 62.300 0.071 0.000 0.881 69 V CB 1.543 33.400 31.823 0.056 0.000 0.982 69 V HN 0.611 nan 8.190 nan 0.000 0.451 70 D N 4.610 125.092 120.400 0.136 0.000 2.383 70 D HA 0.551 5.191 4.640 -0.000 0.000 0.245 70 D C 0.500 176.954 176.300 0.257 0.000 1.263 70 D CA 0.918 55.028 54.000 0.183 0.000 0.936 70 D CB 0.892 41.797 40.800 0.175 0.000 1.053 70 D HN 0.940 nan 8.370 nan 0.000 0.507 71 G N 0.543 109.462 108.800 0.198 0.000 2.339 71 G HA2 0.321 4.281 3.960 -0.000 0.000 0.302 71 G HA3 0.321 4.281 3.960 -0.000 0.000 0.302 71 G C -0.058 174.924 174.900 0.136 0.000 1.425 71 G CA -0.548 44.668 45.100 0.193 0.000 0.899 71 G HN 0.367 nan 8.290 nan 0.000 0.619 72 T N -1.255 113.366 114.554 0.113 0.000 2.667 72 T HA 0.409 4.759 4.350 -0.000 0.000 0.305 72 T C 1.881 176.625 174.700 0.074 0.000 1.022 72 T CA 0.990 63.141 62.100 0.084 0.000 0.995 72 T CB 0.634 69.547 68.868 0.075 0.000 1.026 72 T HN 0.985 nan 8.240 nan 0.000 0.527 73 S N 1.037 116.770 115.700 0.056 0.000 2.365 73 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 73 S C 2.144 176.764 174.600 0.033 0.000 1.039 73 S CA 1.721 59.943 58.200 0.037 0.000 1.033 73 S CB -0.609 62.600 63.200 0.016 0.000 0.887 73 S HN 0.866 nan 8.310 nan 0.000 0.447 74 R N 1.683 122.210 120.500 0.046 0.000 2.235 74 R HA 0.203 4.543 4.340 -0.000 0.000 0.213 74 R C 2.144 178.421 176.300 -0.039 0.000 1.059 74 R CA 0.993 57.110 56.100 0.029 0.000 0.997 74 R CB -0.482 29.858 30.300 0.066 0.000 0.884 74 R HN 0.348 nan 8.270 nan 0.000 0.462 75 A N 1.556 124.375 122.820 -0.001 0.000 1.969 75 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 75 A C 2.418 179.853 177.584 -0.249 0.000 1.169 75 A CA 1.401 53.409 52.037 -0.049 0.000 0.635 75 A CB -0.902 18.259 19.000 0.267 0.000 0.810 75 A HN 0.542 nan 8.150 nan 0.000 0.445 76 G N -0.034 108.709 108.800 -0.094 0.000 2.403 76 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 76 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 76 G C 1.492 176.309 174.900 -0.138 0.000 1.154 76 G CA 0.973 46.014 45.100 -0.098 0.000 0.784 76 G HN 0.478 nan 8.290 nan 0.000 0.538 77 I N 0.419 120.926 120.570 -0.105 0.000 2.142 77 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 77 I C 2.618 178.562 176.117 -0.288 0.000 1.078 77 I CA 1.635 62.861 61.300 -0.124 0.000 1.343 77 I CB -0.296 37.692 38.000 -0.021 0.000 1.046 77 I HN 0.241 nan 8.210 nan 0.000 0.405 78 E N 1.210 121.205 120.200 -0.341 0.000 2.085 78 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 78 E C 2.237 178.503 176.600 -0.558 0.000 0.994 78 E CA 1.442 57.582 56.400 -0.435 0.000 0.801 78 E CB -0.065 29.348 29.700 -0.478 0.000 0.743 78 E HN 0.469 nan 8.360 nan 0.000 0.453 79 A N 0.828 123.186 122.820 -0.771 0.000 1.883 79 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 79 A C 2.189 179.621 177.584 -0.252 0.000 1.186 79 A CA 1.601 53.344 52.037 -0.490 0.000 0.624 79 A CB -0.679 18.135 19.000 -0.311 0.000 0.822 79 A HN 0.357 nan 8.150 nan 0.000 0.444 80 I N -0.260 120.151 120.570 -0.265 0.000 2.163 80 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 80 I C 2.379 178.339 176.117 -0.262 0.000 1.081 80 I CA 1.126 62.280 61.300 -0.243 0.000 1.353 80 I CB -0.310 37.529 38.000 -0.268 0.000 1.054 80 I HN 0.299 nan 8.210 nan 0.000 0.407 81 L N -0.111 120.919 121.223 -0.321 0.000 2.056 81 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 81 L C 2.570 179.355 176.870 -0.142 0.000 1.078 81 L CA 1.023 55.709 54.840 -0.257 0.000 0.749 81 L CB -0.751 41.150 42.059 -0.264 0.000 0.901 81 L HN 0.128 nan 8.230 nan 0.000 0.433 82 V N -0.782 119.059 119.914 -0.121 0.000 2.515 82 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 82 V C 2.381 178.470 176.094 -0.008 0.000 1.058 82 V CA 1.768 64.053 62.300 -0.025 0.000 1.064 82 V CB -0.191 31.652 31.823 0.033 0.000 0.675 82 V HN 0.369 nan 8.190 nan 0.000 0.461 83 S N -0.156 115.512 115.700 -0.054 0.000 2.501 83 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 83 S C 1.975 176.542 174.600 -0.055 0.000 0.997 83 S CA 0.835 59.002 58.200 -0.054 0.000 0.919 83 S CB 0.179 63.330 63.200 -0.082 0.000 0.778 83 S HN 0.619 nan 8.310 nan 0.000 0.523 84 A N 0.789 123.568 122.820 -0.068 0.000 2.014 84 A HA 0.414 4.734 4.320 -0.000 0.000 0.210 84 A C 0.708 178.276 177.584 -0.028 0.000 1.188 84 A CA 0.179 52.183 52.037 -0.055 0.000 0.731 84 A CB -0.000 18.949 19.000 -0.084 0.000 0.858 84 A HN 0.406 nan 8.150 nan 0.000 0.464 85 I N 1.251 121.806 120.570 -0.025 0.000 2.312 85 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 85 I C -0.192 175.944 176.117 0.032 0.000 1.008 85 I CA -0.623 60.675 61.300 -0.004 0.000 1.226 85 I CB 1.361 39.349 38.000 -0.020 0.000 1.371 85 I HN 0.098 nan 8.210 nan 0.000 0.468 86 R N 6.931 127.455 120.500 0.040 0.000 2.490 86 R HA 0.335 4.675 4.340 -0.000 0.000 0.278 86 R C -2.423 173.902 176.300 0.040 0.000 1.069 86 R CA -1.335 54.807 56.100 0.070 0.000 1.080 86 R CB 0.085 30.422 30.300 0.062 0.000 1.030 86 R HN 0.258 nan 8.270 nan 0.000 0.491 87 P HA -0.029 nan 4.420 nan 0.000 0.261 87 P C 0.454 177.747 177.300 -0.012 0.000 1.173 87 P CA 1.214 64.296 63.100 -0.030 0.000 0.760 87 P CB 0.600 32.249 31.700 -0.085 0.000 0.783 88 G N 2.038 110.826 108.800 -0.019 0.000 2.225 88 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 88 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 88 G C 0.059 174.962 174.900 0.006 0.000 0.988 88 G CA -0.202 44.894 45.100 -0.008 0.000 0.625 88 G HN 0.499 nan 8.290 nan 0.000 0.527 89 D N 1.319 121.725 120.400 0.010 0.000 2.443 89 D HA 0.366 5.006 4.640 -0.000 0.000 0.239 89 D C 0.828 177.144 176.300 0.027 0.000 1.136 89 D CA 0.406 54.418 54.000 0.020 0.000 0.879 89 D CB 0.644 41.455 40.800 0.019 0.000 1.195 89 D HN 0.337 nan 8.370 nan 0.000 0.443 90 K N 0.700 121.128 120.400 0.047 0.000 2.218 90 K HA 0.456 4.776 4.320 -0.000 0.000 0.276 90 K C -0.746 175.901 176.600 0.078 0.000 1.022 90 K CA -0.533 55.806 56.287 0.086 0.000 0.946 90 K CB 1.264 33.832 32.500 0.112 0.000 1.000 90 K HN 0.103 nan 8.250 nan 0.000 0.468 91 V N 4.090 124.066 119.914 0.104 0.000 2.733 91 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 91 V C -1.421 174.734 176.094 0.102 0.000 1.084 91 V CA -0.968 61.375 62.300 0.072 0.000 0.905 91 V CB 1.954 33.795 31.823 0.031 0.000 1.010 91 V HN 0.526 nan 8.190 nan 0.000 0.424 92 L N 6.614 127.879 121.223 0.070 0.000 2.313 92 L HA 0.780 5.120 4.340 -0.000 0.000 0.283 92 L C -0.768 176.119 176.870 0.028 0.000 1.013 92 L CA -0.045 54.827 54.840 0.052 0.000 0.816 92 L CB 1.813 43.872 42.059 0.000 0.000 1.236 92 L HN 0.427 nan 8.230 nan 0.000 0.419 93 V N 6.674 126.596 119.914 0.014 0.000 2.349 93 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 93 V C -2.296 173.752 176.094 -0.077 0.000 1.014 93 V CA -1.419 60.874 62.300 -0.011 0.000 0.826 93 V CB 1.385 33.209 31.823 0.003 0.000 1.009 93 V HN 0.696 nan 8.190 nan 0.000 0.431 94 P HA 0.202 nan 4.420 nan 0.000 0.279 94 P C -0.407 176.825 177.300 -0.113 0.000 1.318 94 P CA -0.009 62.753 63.100 -0.564 0.000 0.819 94 P CB 0.738 31.728 31.700 -1.183 0.000 0.927 95 V N 5.802 125.849 119.914 0.222 0.000 2.385 95 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 95 V C 0.827 177.260 176.094 0.564 0.000 1.043 95 V CA 0.025 62.467 62.300 0.236 0.000 0.906 95 V CB -0.202 31.620 31.823 -0.002 0.000 0.995 95 V HN 0.515 nan 8.190 nan 0.000 0.467 96 F N 2.043 122.180 119.950 0.310 0.000 2.746 96 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 96 F C 0.695 176.369 175.800 -0.210 0.000 1.097 96 F CA -0.005 58.089 58.000 0.157 0.000 1.195 96 F CB 0.400 39.509 39.000 0.182 0.000 1.056 96 F HN 0.533 nan 8.300 nan 0.000 0.562 97 G N 0.506 108.983 108.800 -0.539 0.000 2.554 97 G HA2 0.179 4.139 3.960 -0.000 0.000 0.306 97 G HA3 0.179 4.139 3.960 -0.000 0.000 0.306 97 G C -0.182 174.502 174.900 -0.360 0.000 1.320 97 G CA -0.561 43.958 45.100 -0.968 0.000 0.800 97 G HN -0.018 nan 8.290 nan 0.000 0.481 98 R N -0.686 119.567 120.500 -0.412 0.000 2.103 98 R HA -0.059 4.281 4.340 -0.000 0.000 0.242 98 R C 1.876 178.088 176.300 -0.146 0.000 1.142 98 R CA 1.894 57.954 56.100 -0.066 0.000 0.960 98 R CB -0.622 29.543 30.300 -0.224 0.000 0.858 98 R HN 0.441 nan 8.270 nan 0.000 0.439 99 F N -0.043 119.849 119.950 -0.097 0.000 2.502 99 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 99 F C 2.397 178.138 175.800 -0.098 0.000 1.111 99 F CA 0.995 58.946 58.000 -0.082 0.000 1.445 99 F CB -0.485 38.450 39.000 -0.108 0.000 1.081 99 F HN 0.195 nan 8.300 nan 0.000 0.558 100 G N -0.970 107.803 108.800 -0.045 0.000 2.408 100 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 100 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 100 G C 1.563 176.422 174.900 -0.068 0.000 1.150 100 G CA 0.524 45.566 45.100 -0.097 0.000 0.776 100 G HN 0.353 nan 8.290 nan 0.000 0.542 101 H N -0.473 118.614 119.070 0.028 0.000 2.423 101 H HA 0.001 4.557 4.556 -0.000 0.000 0.297 101 H C 2.479 177.815 175.328 0.013 0.000 1.075 101 H CA 1.178 57.248 56.048 0.036 0.000 1.342 101 H CB -0.018 29.773 29.762 0.049 0.000 1.395 101 H HN 0.310 nan 8.280 nan 0.000 0.530 102 L N 1.058 122.349 121.223 0.114 0.000 2.056 102 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 102 L C 2.203 179.117 176.870 0.074 0.000 1.078 102 L CA 1.211 56.100 54.840 0.080 0.000 0.749 102 L CB -0.750 41.371 42.059 0.104 0.000 0.901 102 L HN 0.115 nan 8.230 nan 0.000 0.433 103 L N -1.592 119.679 121.223 0.080 0.000 2.131 103 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 103 L C 2.579 179.463 176.870 0.024 0.000 1.092 103 L CA 1.098 55.971 54.840 0.056 0.000 0.759 103 L CB -0.859 41.250 42.059 0.084 0.000 0.903 103 L HN 0.381 nan 8.230 nan 0.000 0.435 104 C N -0.412 118.903 119.300 0.025 0.000 2.429 104 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 104 C C 2.771 177.770 174.990 0.015 0.000 1.262 104 C CA 0.433 59.460 59.018 0.016 0.000 1.733 104 C CB -0.563 27.190 27.740 0.023 0.000 2.010 104 C HN 0.481 nan 8.230 nan 0.000 0.483 105 E N 0.731 120.948 120.200 0.027 0.000 2.047 105 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 105 E C 2.008 178.607 176.600 -0.001 0.000 0.987 105 E CA 1.111 57.520 56.400 0.016 0.000 0.799 105 E CB -0.320 29.393 29.700 0.022 0.000 0.752 105 E HN 0.646 nan 8.360 nan 0.000 0.449 106 I N 1.129 121.696 120.570 -0.005 0.000 2.208 106 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 106 I C 2.529 178.623 176.117 -0.039 0.000 1.097 106 I CA 1.188 62.472 61.300 -0.027 0.000 1.363 106 I CB -0.358 37.614 38.000 -0.046 0.000 1.051 106 I HN -0.001 nan 8.210 nan 0.000 0.413 107 A N 0.494 123.290 122.820 -0.039 0.000 1.933 107 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 107 A C 2.452 180.015 177.584 -0.035 0.000 1.175 107 A CA 1.608 53.620 52.037 -0.041 0.000 0.628 107 A CB -0.616 18.364 19.000 -0.034 0.000 0.814 107 A HN 0.334 nan 8.150 nan 0.000 0.444 108 R N -0.707 119.776 120.500 -0.028 0.000 2.092 108 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 108 R C 2.150 178.431 176.300 -0.031 0.000 1.119 108 R CA 1.038 57.119 56.100 -0.030 0.000 0.970 108 R CB -0.122 30.165 30.300 -0.021 0.000 0.864 108 R HN 0.379 nan 8.270 nan 0.000 0.440 109 R N -0.453 120.033 120.500 -0.024 0.000 2.189 109 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 109 R C 1.925 178.211 176.300 -0.024 0.000 1.074 109 R CA 0.746 56.834 56.100 -0.020 0.000 0.991 109 R CB -0.476 29.822 30.300 -0.004 0.000 0.883 109 R HN 0.303 nan 8.270 nan 0.000 0.457 110 C N 0.488 119.772 119.300 -0.027 0.000 2.539 110 C HA 0.185 4.645 4.460 -0.000 0.000 0.271 110 C C 0.783 175.744 174.990 -0.048 0.000 1.412 110 C CA -0.284 58.719 59.018 -0.025 0.000 1.729 110 C CB -1.129 26.595 27.740 -0.025 0.000 1.739 110 C HN 0.539 nan 8.230 nan 0.000 0.570 111 R N -0.994 119.470 120.500 -0.059 0.000 3.656 111 R HA -0.179 4.161 4.340 -0.000 0.000 0.297 111 R C 0.090 176.357 176.300 -0.055 0.000 1.166 111 R CA 0.486 56.542 56.100 -0.072 0.000 0.799 111 R CB -2.045 28.185 30.300 -0.117 0.000 1.285 111 R HN 0.580 nan 8.270 nan 0.000 0.477 112 A N 1.074 123.867 122.820 -0.044 0.000 2.293 112 A HA 0.356 4.676 4.320 -0.000 0.000 0.302 112 A C 0.234 177.788 177.584 -0.050 0.000 1.119 112 A CA -0.473 51.542 52.037 -0.036 0.000 0.823 112 A CB 0.739 19.722 19.000 -0.027 0.000 1.097 112 A HN 0.308 nan 8.150 nan 0.000 0.491 113 E N 1.609 121.779 120.200 -0.049 0.000 2.104 113 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 113 E C -1.058 175.456 176.600 -0.143 0.000 1.127 113 E CA -0.208 56.133 56.400 -0.099 0.000 0.897 113 E CB 0.243 29.903 29.700 -0.066 0.000 1.043 113 E HN 0.370 nan 8.360 nan 0.000 0.410 114 V N 6.461 126.267 119.914 -0.180 0.000 2.385 114 V HA 0.154 4.274 4.120 -0.000 0.000 0.269 114 V C 0.072 176.020 176.094 -0.244 0.000 1.043 114 V CA -0.513 61.705 62.300 -0.137 0.000 0.906 114 V CB 0.737 32.517 31.823 -0.072 0.000 0.995 114 V HN 0.646 nan 8.190 nan 0.000 0.467 115 H N 2.957 122.025 119.070 -0.004 0.000 2.472 115 H HA 0.675 5.231 4.556 -0.000 0.000 0.338 115 H C 0.161 175.486 175.328 -0.005 0.000 1.133 115 H CA -0.207 55.839 56.048 -0.003 0.000 1.216 115 H CB 2.346 32.102 29.762 -0.010 0.000 1.497 115 H HN 0.747 nan 8.280 nan 0.000 0.500 116 T N 0.544 115.179 114.554 0.134 0.000 2.909 116 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 116 T C -0.207 174.554 174.700 0.102 0.000 1.073 116 T CA -0.929 61.220 62.100 0.081 0.000 0.999 116 T CB 1.188 70.086 68.868 0.050 0.000 1.098 116 T HN 0.541 nan 8.240 nan 0.000 0.477 117 I N -0.784 119.852 120.570 0.111 0.000 2.740 117 I HA 0.799 4.969 4.170 -0.000 0.000 0.303 117 I C -0.676 175.673 176.117 0.386 0.000 1.044 117 I CA -1.111 60.314 61.300 0.208 0.000 1.064 117 I CB 2.329 40.457 38.000 0.214 0.000 1.249 117 I HN 0.639 nan 8.210 nan 0.000 0.433 118 E N 3.560 123.969 120.200 0.349 0.000 2.248 118 E HA 0.603 4.953 4.350 -0.000 0.000 0.267 118 E C -1.255 175.389 176.600 0.074 0.000 0.877 118 E CA -0.936 55.650 56.400 0.309 0.000 0.759 118 E CB 3.274 33.098 29.700 0.206 0.000 1.182 118 E HN 0.625 nan 8.360 nan 0.000 0.418 119 V N -0.269 119.564 119.914 -0.136 0.000 2.769 119 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 119 V C -2.592 173.520 176.094 0.030 0.000 1.061 119 V CA -2.490 59.657 62.300 -0.255 0.000 0.931 119 V CB 1.502 32.905 31.823 -0.701 0.000 1.010 119 V HN 0.510 nan 8.190 nan 0.000 0.433 120 P HA 0.203 nan 4.420 nan 0.000 0.271 120 P C -1.101 176.416 177.300 0.363 0.000 1.218 120 P CA -0.074 63.151 63.100 0.209 0.000 0.780 120 P CB 0.372 32.136 31.700 0.107 0.000 0.901 121 W N 1.286 122.680 121.300 0.156 0.000 2.308 121 W HA 0.397 5.057 4.660 -0.000 0.000 0.324 121 W C 1.093 177.770 176.519 0.263 0.000 1.387 121 W CA 0.107 57.617 57.345 0.276 0.000 1.250 121 W CB -0.341 29.321 29.460 0.337 0.000 1.257 121 W HN 0.425 nan 8.180 nan 0.000 0.554 122 G N 3.243 112.165 108.800 0.203 0.000 3.678 122 G HA2 0.444 4.404 3.960 -0.000 0.000 0.344 122 G HA3 0.444 4.404 3.960 -0.000 0.000 0.344 122 G C -0.346 174.549 174.900 -0.009 0.000 1.450 122 G CA -0.507 44.696 45.100 0.172 0.000 1.078 122 G HN 0.421 nan 8.290 nan 0.000 0.474 123 E N 0.134 120.349 120.200 0.025 0.000 2.518 123 E HA 0.684 5.034 4.350 -0.000 0.000 0.248 123 E C -0.817 175.690 176.600 -0.156 0.000 1.028 123 E CA -0.872 55.483 56.400 -0.074 0.000 0.922 123 E CB 2.604 32.242 29.700 -0.103 0.000 1.299 123 E HN 0.179 nan 8.360 nan 0.000 0.457 124 V N 0.751 120.492 119.914 -0.288 0.000 3.040 124 V HA 0.354 4.474 4.120 -0.000 0.000 0.312 124 V C -1.343 174.499 176.094 -0.421 0.000 1.115 124 V CA -0.664 61.369 62.300 -0.446 0.000 0.998 124 V CB 1.512 32.981 31.823 -0.591 0.000 1.042 124 V HN 0.448 nan 8.190 nan 0.000 0.433 125 F N 1.833 121.584 119.950 -0.333 0.000 2.429 125 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 125 F C 1.001 176.675 175.800 -0.210 0.000 1.109 125 F CA 0.206 58.087 58.000 -0.199 0.000 1.232 125 F CB 1.154 40.072 39.000 -0.138 0.000 1.157 125 F HN 0.368 nan 8.300 nan 0.000 0.564 126 T N 4.880 119.450 114.554 0.026 0.000 2.909 126 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 126 T C -1.582 173.123 174.700 0.007 0.000 1.002 126 T CA -1.229 60.859 62.100 -0.019 0.000 1.074 126 T CB 1.476 70.328 68.868 -0.027 0.000 0.984 126 T HN 0.310 nan 8.240 nan 0.000 0.495 127 P HA -0.186 nan 4.420 nan 0.000 0.220 127 P C 1.056 178.341 177.300 -0.024 0.000 1.155 127 P CA 1.270 64.344 63.100 -0.043 0.000 0.880 127 P CB 0.179 31.848 31.700 -0.050 0.000 0.790 128 D N -1.167 119.227 120.400 -0.010 0.000 2.178 128 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 128 D C 2.123 178.425 176.300 0.003 0.000 0.974 128 D CA 0.870 54.867 54.000 -0.005 0.000 0.841 128 D CB -0.391 40.407 40.800 -0.003 0.000 0.953 128 D HN 0.356 nan 8.370 nan 0.000 0.478 129 Q N 0.287 120.107 119.800 0.034 0.000 2.084 129 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 129 Q C 2.480 178.509 176.000 0.048 0.000 0.978 129 Q CA 1.565 57.416 55.803 0.079 0.000 0.844 129 Q CB -0.102 28.752 28.738 0.193 0.000 0.898 129 Q HN 0.350 nan 8.270 nan 0.000 0.426 130 V N -1.679 118.238 119.914 0.005 0.000 2.488 130 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 130 V C 1.972 177.998 176.094 -0.113 0.000 1.046 130 V CA 1.848 64.099 62.300 -0.081 0.000 1.053 130 V CB -0.540 31.195 31.823 -0.146 0.000 0.679 130 V HN 0.253 nan 8.190 nan 0.000 0.458 131 E N 0.654 120.798 120.200 -0.094 0.000 2.110 131 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 131 E C 1.841 178.331 176.600 -0.185 0.000 0.988 131 E CA 1.719 58.041 56.400 -0.131 0.000 0.804 131 E CB -0.125 29.558 29.700 -0.028 0.000 0.745 131 E HN 0.670 nan 8.360 nan 0.000 0.458 132 D N 0.056 120.393 120.400 -0.106 0.000 2.144 132 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 132 D C 1.727 177.953 176.300 -0.122 0.000 0.978 132 D CA 1.261 55.202 54.000 -0.099 0.000 0.833 132 D CB -0.241 40.531 40.800 -0.047 0.000 0.961 132 D HN 0.302 nan 8.370 nan 0.000 0.470 133 A N 0.486 123.239 122.820 -0.111 0.000 1.897 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 133 A C 2.497 179.974 177.584 -0.178 0.000 1.181 133 A CA 0.865 52.831 52.037 -0.118 0.000 0.620 133 A CB -0.716 18.237 19.000 -0.078 0.000 0.821 133 A HN 0.116 nan 8.150 nan 0.000 0.443 134 V N 0.262 120.044 119.914 -0.220 0.000 2.282 134 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 134 V C 2.501 178.376 176.094 -0.364 0.000 1.057 134 V CA 2.533 64.660 62.300 -0.289 0.000 1.032 134 V CB -0.678 30.930 31.823 -0.357 0.000 0.645 134 V HN 0.558 nan 8.190 nan 0.000 0.447 135 K N -0.662 119.484 120.400 -0.424 0.000 2.097 135 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 135 K C 2.426 178.908 176.600 -0.196 0.000 1.049 135 K CA 1.390 57.472 56.287 -0.342 0.000 0.933 135 K CB -0.195 32.141 32.500 -0.274 0.000 0.717 135 K HN 0.373 nan 8.250 nan 0.000 0.442 136 R N 0.462 120.857 120.500 -0.175 0.000 2.062 136 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 136 R C 2.284 178.481 176.300 -0.171 0.000 1.128 136 R CA 1.338 57.353 56.100 -0.142 0.000 0.960 136 R CB -0.106 30.121 30.300 -0.123 0.000 0.855 136 R HN 0.303 nan 8.270 nan 0.000 0.432 137 I N -1.912 118.522 120.570 -0.228 0.000 3.941 137 I HA 0.181 4.351 4.170 -0.000 0.000 0.321 137 I C -0.325 175.678 176.117 -0.191 0.000 1.284 137 I CA 0.205 61.317 61.300 -0.313 0.000 1.226 137 I CB 0.122 37.720 38.000 -0.669 0.000 1.045 137 I HN -0.005 nan 8.210 nan 0.000 0.420 138 R N 1.657 122.070 120.500 -0.146 0.000 3.152 138 R HA -0.079 4.261 4.340 -0.000 0.000 0.252 138 R C -2.469 173.806 176.300 -0.041 0.000 0.930 138 R CA 0.547 56.597 56.100 -0.083 0.000 0.642 138 R CB -1.977 28.294 30.300 -0.049 0.000 1.205 138 R HN 0.462 nan 8.270 nan 0.000 0.452 139 P HA 0.138 nan 4.420 nan 0.000 0.278 139 P C 0.007 177.322 177.300 0.025 0.000 1.258 139 P CA -0.473 62.633 63.100 0.009 0.000 0.811 139 P CB 0.944 32.650 31.700 0.010 0.000 1.063 140 R N 0.340 120.863 120.500 0.038 0.000 2.127 140 R HA 0.132 4.472 4.340 -0.000 0.000 0.217 140 R C 0.149 176.481 176.300 0.054 0.000 1.074 140 R CA 0.763 56.888 56.100 0.042 0.000 0.991 140 R CB 0.112 30.434 30.300 0.036 0.000 0.895 140 R HN 0.392 nan 8.270 nan 0.000 0.450 141 L N 1.607 122.864 121.223 0.057 0.000 2.386 141 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 141 L C -1.098 175.827 176.870 0.092 0.000 0.993 141 L CA -0.942 53.947 54.840 0.081 0.000 0.819 141 L CB 1.877 43.972 42.059 0.059 0.000 1.294 141 L HN 0.049 nan 8.230 nan 0.000 0.414 142 L N 4.657 125.968 121.223 0.147 0.000 2.262 142 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 142 L C -0.882 176.147 176.870 0.265 0.000 1.035 142 L CA 0.018 54.952 54.840 0.156 0.000 0.820 142 L CB 0.728 42.850 42.059 0.106 0.000 1.204 142 L HN 0.413 nan 8.230 nan 0.000 0.424 143 L N 5.582 126.923 121.223 0.198 0.000 2.277 143 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 143 L C 0.156 177.158 176.870 0.221 0.000 1.028 143 L CA -0.434 54.572 54.840 0.277 0.000 0.835 143 L CB 1.134 43.297 42.059 0.173 0.000 1.215 143 L HN 0.667 nan 8.230 nan 0.000 0.425 144 T N -0.197 114.495 114.554 0.231 0.000 2.932 144 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 144 T C -0.272 174.484 174.700 0.093 0.000 1.039 144 T CA -0.771 61.427 62.100 0.164 0.000 1.024 144 T CB 2.318 71.318 68.868 0.220 0.000 1.090 144 T HN 0.078 nan 8.240 nan 0.000 0.496 145 V N 2.543 122.539 119.914 0.137 0.000 2.472 145 V HA 0.327 4.447 4.120 -0.000 0.000 0.290 145 V C 1.398 177.638 176.094 0.243 0.000 1.037 145 V CA -0.531 61.819 62.300 0.083 0.000 0.908 145 V CB 1.280 33.069 31.823 -0.057 0.000 0.985 145 V HN 1.096 nan 8.190 nan 0.000 0.454 146 Q N 3.631 123.505 119.800 0.124 0.000 1.937 146 Q HA 0.114 4.454 4.340 -0.000 0.000 0.198 146 Q C 1.055 177.201 176.000 0.243 0.000 0.977 146 Q CA 1.201 57.105 55.803 0.168 0.000 0.836 146 Q CB -0.062 28.730 28.738 0.092 0.000 0.899 146 Q HN 0.879 nan 8.270 nan 0.000 0.437 147 G N 1.331 110.213 108.800 0.138 0.000 2.377 147 G HA2 0.190 4.150 3.960 -0.000 0.000 0.316 147 G HA3 0.190 4.150 3.960 -0.000 0.000 0.316 147 G C -1.550 173.394 174.900 0.075 0.000 1.115 147 G CA -0.423 44.759 45.100 0.137 0.000 0.952 147 G HN 0.252 nan 8.290 nan 0.000 0.441 148 D N 2.661 123.157 120.400 0.160 0.000 2.443 148 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 148 D C 1.862 178.235 176.300 0.122 0.000 1.097 148 D CA -0.359 53.675 54.000 0.058 0.000 0.865 148 D CB 1.187 41.898 40.800 -0.148 0.000 1.034 148 D HN 0.361 nan 8.370 nan 0.000 0.511 149 T N -0.246 114.383 114.554 0.126 0.000 2.977 149 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 149 T C 1.799 176.614 174.700 0.192 0.000 1.105 149 T CA 1.301 63.501 62.100 0.166 0.000 1.116 149 T CB -0.144 68.822 68.868 0.163 0.000 0.878 149 T HN 0.281 nan 8.240 nan 0.000 0.509 150 S N 1.790 117.605 115.700 0.191 0.000 2.423 150 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 150 S C 2.043 176.628 174.600 -0.025 0.000 1.014 150 S CA 1.141 59.370 58.200 0.047 0.000 0.965 150 S CB -0.863 62.258 63.200 -0.132 0.000 0.785 150 S HN 0.803 nan 8.310 nan 0.000 0.495 151 T N -2.775 111.790 114.554 0.018 0.000 2.975 151 T HA 0.222 4.572 4.350 -0.000 0.000 0.261 151 T C 1.020 175.911 174.700 0.318 0.000 0.984 151 T CA 0.961 63.185 62.100 0.207 0.000 0.911 151 T CB -0.227 68.734 68.868 0.155 0.000 1.127 151 T HN 1.061 nan 8.240 nan 0.000 0.514 152 T N 0.640 115.325 114.554 0.218 0.000 5.334 152 T HA -0.180 4.170 4.350 -0.000 0.000 0.288 152 T C 0.089 174.905 174.700 0.194 0.000 1.733 152 T CA 0.767 62.988 62.100 0.201 0.000 2.925 152 T CB -2.581 66.411 68.868 0.206 0.000 1.649 152 T HN 0.432 nan 8.240 nan 0.000 1.007 153 M N 0.971 120.710 119.600 0.232 0.000 2.314 153 M HA 0.616 5.096 4.480 -0.000 0.000 0.342 153 M C 0.249 176.679 176.300 0.216 0.000 1.171 153 M CA -1.430 53.994 55.300 0.206 0.000 1.098 153 M CB 1.362 34.084 32.600 0.204 0.000 1.559 153 M HN 0.356 nan 8.290 nan 0.000 0.459 154 L N 3.468 124.758 121.223 0.113 0.000 2.316 154 L HA 0.362 4.702 4.340 -0.000 0.000 0.280 154 L C -0.666 176.175 176.870 -0.049 0.000 1.006 154 L CA -0.492 54.400 54.840 0.086 0.000 0.836 154 L CB 1.390 43.509 42.059 0.101 0.000 1.221 154 L HN 0.771 nan 8.230 nan 0.000 0.418 155 Q N 6.946 126.664 119.800 -0.138 0.000 2.297 155 Q HA 0.343 4.683 4.340 -0.000 0.000 0.267 155 Q C -2.315 173.606 176.000 -0.131 0.000 1.006 155 Q CA -0.997 54.641 55.803 -0.274 0.000 0.896 155 Q CB 0.969 29.518 28.738 -0.314 0.000 1.186 155 Q HN 0.381 nan 8.270 nan 0.000 0.392 156 P HA 0.011 nan 4.420 nan 0.000 0.271 156 P C -0.649 176.522 177.300 -0.216 0.000 1.220 156 P CA -0.019 62.966 63.100 -0.192 0.000 0.768 156 P CB 0.798 32.397 31.700 -0.168 0.000 0.848 157 L N 2.883 123.888 121.223 -0.363 0.000 2.717 157 L HA 0.242 4.582 4.340 -0.000 0.000 0.239 157 L C 2.160 178.813 176.870 -0.362 0.000 1.086 157 L CA 0.893 55.612 54.840 -0.201 0.000 0.897 157 L CB -1.236 40.869 42.059 0.077 0.000 1.214 157 L HN 0.319 nan 8.230 nan 0.000 0.508 158 A N -0.131 122.136 122.820 -0.921 0.000 1.873 158 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 158 A C 2.178 179.588 177.584 -0.291 0.000 1.193 158 A CA 2.188 53.719 52.037 -0.844 0.000 0.629 158 A CB -0.444 18.020 19.000 -0.893 0.000 0.826 158 A HN 0.459 nan 8.150 nan 0.000 0.447 159 E N -0.993 119.059 120.200 -0.248 0.000 2.208 159 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 159 E C 1.586 178.096 176.600 -0.151 0.000 0.988 159 E CA 0.487 56.798 56.400 -0.149 0.000 0.828 159 E CB -0.115 29.511 29.700 -0.123 0.000 0.763 159 E HN 0.440 nan 8.360 nan 0.000 0.478 160 L N -0.062 121.042 121.223 -0.199 0.000 2.362 160 L HA -0.040 4.300 4.340 -0.000 0.000 0.219 160 L C 2.128 178.714 176.870 -0.473 0.000 1.134 160 L CA 1.263 55.911 54.840 -0.319 0.000 0.807 160 L CB -0.627 41.226 42.059 -0.344 0.000 0.927 160 L HN 0.129 nan 8.230 nan 0.000 0.447 161 G N -1.470 107.195 108.800 -0.225 0.000 2.414 161 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 161 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 161 G C 1.559 176.427 174.900 -0.053 0.000 1.188 161 G CA 0.176 45.241 45.100 -0.059 0.000 0.783 161 G HN 0.303 nan 8.290 nan 0.000 0.537 162 E N 0.157 120.332 120.200 -0.042 0.000 2.106 162 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 162 E C 2.625 179.194 176.600 -0.051 0.000 0.984 162 E CA 0.449 56.829 56.400 -0.033 0.000 0.806 162 E CB -0.104 29.580 29.700 -0.027 0.000 0.750 162 E HN 0.498 nan 8.360 nan 0.000 0.458 163 I N 0.272 120.809 120.570 -0.055 0.000 2.163 163 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 163 I C 2.651 178.816 176.117 0.080 0.000 1.085 163 I CA 0.867 62.187 61.300 0.033 0.000 1.347 163 I CB -0.344 37.658 38.000 0.003 0.000 1.044 163 I HN 0.165 nan 8.210 nan 0.000 0.408 164 C N 0.545 119.803 119.300 -0.071 0.000 2.425 164 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 164 C C 3.328 178.333 174.990 0.024 0.000 1.280 164 C CA 1.632 60.625 59.018 -0.042 0.000 1.744 164 C CB -1.496 26.134 27.740 -0.183 0.000 1.989 164 C HN 0.570 nan 8.230 nan 0.000 0.491 165 R N 0.129 120.627 120.500 -0.003 0.000 2.240 165 R HA 0.087 4.427 4.340 -0.000 0.000 0.203 165 R C 2.003 178.267 176.300 -0.060 0.000 1.011 165 R CA 0.763 56.862 56.100 -0.002 0.000 1.007 165 R CB -0.874 29.433 30.300 0.012 0.000 0.911 165 R HN 0.645 nan 8.270 nan 0.000 0.468 166 R N -1.201 119.220 120.500 -0.131 0.000 2.090 166 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 166 R C 0.773 176.797 176.300 -0.460 0.000 1.110 166 R CA 1.483 57.374 56.100 -0.349 0.000 0.973 166 R CB 0.068 30.032 30.300 -0.559 0.000 0.869 166 R HN 0.609 nan 8.270 nan 0.000 0.440 167 Y N -0.506 119.777 120.300 -0.028 0.000 2.507 167 Y HA 0.131 4.681 4.550 -0.000 0.000 0.254 167 Y C -0.075 175.817 175.900 -0.013 0.000 1.171 167 Y CA -0.562 57.524 58.100 -0.024 0.000 1.238 167 Y CB 0.373 38.812 38.460 -0.035 0.000 1.148 167 Y HN 0.034 nan 8.280 nan 0.000 0.525 168 D N 0.502 120.951 120.400 0.082 0.000 2.772 168 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 168 D C -0.160 176.187 176.300 0.079 0.000 1.143 168 D CA 0.691 54.729 54.000 0.064 0.000 0.700 168 D CB -0.838 39.990 40.800 0.046 0.000 1.076 168 D HN 0.349 nan 8.370 nan 0.000 0.430 169 A N 0.228 123.103 122.820 0.091 0.000 2.312 169 A HA 0.682 5.002 4.320 -0.000 0.000 0.326 169 A C 0.233 177.880 177.584 0.106 0.000 1.172 169 A CA -0.604 51.483 52.037 0.083 0.000 0.821 169 A CB 0.831 19.871 19.000 0.066 0.000 1.166 169 A HN 0.264 nan 8.150 nan 0.000 0.493 170 L N 1.990 123.282 121.223 0.114 0.000 2.367 170 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 170 L C -0.493 176.529 176.870 0.254 0.000 1.129 170 L CA 0.028 54.959 54.840 0.152 0.000 0.839 170 L CB 0.397 42.519 42.059 0.105 0.000 1.133 170 L HN 0.682 nan 8.230 nan 0.000 0.453 171 F N 4.976 124.971 119.950 0.076 0.000 2.375 171 F HA 0.360 4.887 4.527 -0.000 0.000 0.361 171 F C -0.726 175.148 175.800 0.123 0.000 1.117 171 F CA -1.169 56.883 58.000 0.087 0.000 1.037 171 F CB 0.653 39.694 39.000 0.068 0.000 1.192 171 F HN 0.258 nan 8.300 nan 0.000 0.452 172 Y N 4.450 124.738 120.300 -0.021 0.000 2.429 172 Y HA 0.632 5.182 4.550 0.000 0.000 0.342 172 Y C -0.969 174.776 175.900 -0.258 0.000 1.004 172 Y CA -0.438 57.546 58.100 -0.194 0.000 1.075 172 Y CB 1.880 40.299 38.460 -0.069 0.000 1.214 172 Y HN 0.591 nan 8.280 nan 0.000 0.455 173 T N 4.351 118.159 114.554 -1.244 0.000 2.909 173 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 173 T C -1.977 172.031 174.700 -1.154 0.000 1.073 173 T CA -0.691 60.813 62.100 -0.994 0.000 0.999 173 T CB 0.956 69.534 68.868 -0.484 0.000 1.098 173 T HN 0.715 nan 8.240 nan 0.000 0.477 174 D N 2.673 122.710 120.400 -0.605 0.000 2.380 174 D HA 0.534 5.174 4.640 -0.000 0.000 0.230 174 D C 0.236 176.444 176.300 -0.153 0.000 1.154 174 D CA -0.489 53.356 54.000 -0.258 0.000 0.859 174 D CB 0.952 41.728 40.800 -0.040 0.000 1.045 174 D HN 0.562 nan 8.370 nan 0.000 0.495 175 A N 3.065 125.824 122.820 -0.102 0.000 2.574 175 A HA 0.113 4.433 4.320 -0.000 0.000 0.283 175 A C 1.766 179.326 177.584 -0.039 0.000 1.270 175 A CA 0.309 52.321 52.037 -0.041 0.000 0.945 175 A CB -0.426 18.586 19.000 0.020 0.000 1.127 175 A HN 0.599 nan 8.150 nan 0.000 0.522 176 T N -2.449 112.064 114.554 -0.068 0.000 2.759 176 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 176 T C 1.738 176.392 174.700 -0.077 0.000 1.042 176 T CA 1.929 63.988 62.100 -0.068 0.000 1.140 176 T CB -0.315 68.498 68.868 -0.091 0.000 0.864 176 T HN 0.564 nan 8.240 nan 0.000 0.455 177 A N 1.054 123.808 122.820 -0.110 0.000 2.081 177 A HA 0.262 4.582 4.320 -0.000 0.000 0.214 177 A C 2.560 180.120 177.584 -0.041 0.000 1.158 177 A CA 1.239 53.227 52.037 -0.080 0.000 0.724 177 A CB -0.355 18.574 19.000 -0.119 0.000 0.826 177 A HN 0.740 nan 8.150 nan 0.000 0.463 178 S N -1.137 114.539 115.700 -0.039 0.000 2.499 178 S HA 0.231 4.701 4.470 -0.000 0.000 0.225 178 S C 0.492 175.055 174.600 -0.062 0.000 1.050 178 S CA -0.251 57.934 58.200 -0.026 0.000 0.928 178 S CB -0.667 62.545 63.200 0.019 0.000 0.803 178 S HN 0.297 nan 8.310 nan 0.000 0.506 179 L N 3.382 124.564 121.223 -0.067 0.000 2.601 179 L HA 0.444 4.784 4.340 -0.000 0.000 0.277 179 L C 1.294 178.079 176.870 -0.141 0.000 1.219 179 L CA 1.717 56.492 54.840 -0.108 0.000 0.915 179 L CB -0.252 41.721 42.059 -0.143 0.000 1.160 179 L HN 0.615 nan 8.230 nan 0.000 0.494 180 G N 2.898 111.604 108.800 -0.156 0.000 2.284 180 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.230 180 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.230 180 G C 0.843 175.555 174.900 -0.313 0.000 1.021 180 G CA 0.286 45.285 45.100 -0.169 0.000 0.619 180 G HN 1.239 nan 8.290 nan 0.000 0.510 181 G N -0.235 108.294 108.800 -0.452 0.000 2.833 181 G HA2 0.400 4.360 3.960 -0.000 0.000 0.210 181 G HA3 0.400 4.360 3.960 -0.000 0.000 0.210 181 G C 0.385 175.161 174.900 -0.208 0.000 1.139 181 G CA 0.703 45.373 45.100 -0.716 0.000 0.771 181 G HN 0.566 nan 8.290 nan 0.000 0.535 182 N N 0.213 118.850 118.700 -0.105 0.000 2.357 182 N HA 0.332 5.072 4.740 -0.000 0.000 0.284 182 N C -3.265 172.263 175.510 0.031 0.000 1.236 182 N CA -1.222 51.831 53.050 0.005 0.000 0.774 182 N CB 2.450 40.962 38.487 0.042 0.000 1.534 182 N HN -0.224 nan 8.380 nan 0.000 0.478 183 P HA 0.140 nan 4.420 nan 0.000 0.268 183 P C -0.783 176.593 177.300 0.126 0.000 1.204 183 P CA -0.030 63.139 63.100 0.115 0.000 0.768 183 P CB 0.500 32.349 31.700 0.249 0.000 0.842 184 L N 2.710 123.836 121.223 -0.162 0.000 2.595 184 L HA 0.254 4.594 4.340 -0.000 0.000 0.259 184 L C -0.681 175.757 176.870 -0.719 0.000 1.033 184 L CA -0.086 54.520 54.840 -0.391 0.000 0.901 184 L CB 1.069 43.078 42.059 -0.084 0.000 1.151 184 L HN 0.115 nan 8.230 nan 0.000 0.453 185 E N 3.053 122.286 120.200 -1.612 0.000 1.924 185 E HA 0.200 4.550 4.350 -0.000 0.000 0.261 185 E C 0.850 176.931 176.600 -0.866 0.000 1.088 185 E CA -0.077 55.616 56.400 -1.179 0.000 0.909 185 E CB 0.923 29.857 29.700 -1.277 0.000 1.112 185 E HN 0.625 nan 8.360 nan 0.000 0.425 186 T N 1.693 116.005 114.554 -0.403 0.000 2.652 186 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 186 T C 1.020 175.652 174.700 -0.114 0.000 1.039 186 T CA 1.458 63.444 62.100 -0.191 0.000 1.153 186 T CB 0.088 68.894 68.868 -0.103 0.000 0.863 186 T HN 0.281 nan 8.240 nan 0.000 0.428 187 D N 0.713 121.047 120.400 -0.109 0.000 2.123 187 D HA 0.048 4.688 4.640 -0.000 0.000 0.200 187 D C 2.341 178.637 176.300 -0.006 0.000 0.976 187 D CA 1.066 55.040 54.000 -0.043 0.000 0.831 187 D CB -0.667 40.108 40.800 -0.043 0.000 0.974 187 D HN 0.390 nan 8.370 nan 0.000 0.469 188 V N 0.023 119.896 119.914 -0.068 0.000 2.626 188 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 188 V C 1.547 177.794 176.094 0.254 0.000 1.067 188 V CA 1.340 63.655 62.300 0.026 0.000 1.081 188 V CB -0.597 31.196 31.823 -0.050 0.000 0.686 188 V HN 0.138 nan 8.190 nan 0.000 0.468 189 W N 0.241 121.583 121.300 0.069 0.000 3.316 189 W HA 0.522 5.182 4.660 -0.000 0.000 0.327 189 W C 1.371 177.998 176.519 0.179 0.000 1.232 189 W CA -0.427 56.988 57.345 0.117 0.000 1.805 189 W CB -0.878 28.665 29.460 0.138 0.000 1.090 189 W HN 0.589 nan 8.180 nan 0.000 0.654 190 G N 1.773 110.753 108.800 0.301 0.000 2.314 190 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.292 190 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.292 190 G C -0.245 174.842 174.900 0.312 0.000 1.059 190 G CA -0.303 44.947 45.100 0.250 0.000 0.982 190 G HN 0.188 nan 8.290 nan 0.000 0.505 191 L N 0.090 121.407 121.223 0.156 0.000 2.305 191 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 191 L C 1.123 177.973 176.870 -0.032 0.000 1.085 191 L CA -0.669 54.141 54.840 -0.051 0.000 0.813 191 L CB 0.865 42.789 42.059 -0.226 0.000 1.157 191 L HN 0.148 nan 8.230 nan 0.000 0.436 192 D N 2.298 122.693 120.400 -0.009 0.000 2.277 192 D HA 0.151 4.791 4.640 -0.000 0.000 0.209 192 D C 0.303 176.591 176.300 -0.020 0.000 0.970 192 D CA 0.598 54.611 54.000 0.023 0.000 0.874 192 D CB 0.727 41.580 40.800 0.088 0.000 0.982 192 D HN 0.518 nan 8.370 nan 0.000 0.504 193 A N 0.542 123.341 122.820 -0.036 0.000 2.488 193 A HA 0.563 4.883 4.320 -0.000 0.000 0.298 193 A C -1.141 176.381 177.584 -0.103 0.000 1.044 193 A CA -0.534 51.496 52.037 -0.012 0.000 0.693 193 A CB 1.909 20.990 19.000 0.135 0.000 1.272 193 A HN -0.103 nan 8.150 nan 0.000 0.402 194 V N 1.800 121.579 119.914 -0.226 0.000 2.638 194 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 194 V C 0.147 176.135 176.094 -0.176 0.000 1.052 194 V CA -0.344 61.771 62.300 -0.309 0.000 0.885 194 V CB 1.759 33.363 31.823 -0.365 0.000 0.999 194 V HN 1.211 nan 8.190 nan 0.000 0.424 195 S N 3.062 118.750 115.700 -0.020 0.000 2.568 195 S HA 0.994 5.464 4.470 -0.000 0.000 0.302 195 S C -0.314 174.353 174.600 0.111 0.000 1.082 195 S CA -0.024 58.229 58.200 0.088 0.000 1.009 195 S CB 2.357 65.658 63.200 0.168 0.000 1.069 195 S HN 1.523 nan 8.310 nan 0.000 0.500 196 A N 1.271 124.169 122.820 0.130 0.000 2.507 196 A HA 1.053 5.373 4.320 -0.000 0.000 0.284 196 A C 0.029 177.630 177.584 0.028 0.000 1.281 196 A CA -0.577 51.508 52.037 0.081 0.000 0.744 196 A CB 1.024 20.081 19.000 0.095 0.000 1.332 196 A HN 1.749 nan 8.150 nan 0.000 0.454 197 G N -2.105 106.699 108.800 0.007 0.000 2.682 197 G HA2 0.501 4.461 3.960 -0.000 0.000 0.290 197 G HA3 0.501 4.461 3.960 -0.000 0.000 0.290 197 G C -0.066 174.847 174.900 0.022 0.000 1.425 197 G CA -0.381 44.727 45.100 0.012 0.000 0.807 197 G HN 0.345 nan 8.290 nan 0.000 0.482 198 M N -0.152 119.471 119.600 0.038 0.000 2.429 198 M HA 0.120 4.600 4.480 -0.000 0.000 0.265 198 M C 1.646 177.979 176.300 0.055 0.000 1.120 198 M CA 0.612 55.945 55.300 0.056 0.000 1.173 198 M CB -1.016 31.623 32.600 0.066 0.000 1.343 198 M HN 0.718 nan 8.290 nan 0.000 0.464 202 L N 1.966 123.225 121.223 0.060 0.000 2.044 202 L HA 0.334 4.674 4.340 -0.000 0.000 0.205 202 L C 1.729 178.646 176.870 0.078 0.000 1.075 202 L CA 2.999 57.875 54.840 0.060 0.000 0.747 202 L CB -0.933 41.164 42.059 0.063 0.000 0.903 202 L HN 0.631 nan 8.230 nan 0.000 0.435 203 G N -0.761 108.088 108.800 0.081 0.000 2.546 203 G HA2 0.251 4.211 3.960 -0.000 0.000 0.285 203 G HA3 0.251 4.211 3.960 -0.000 0.000 0.285 203 G C 0.471 175.397 174.900 0.045 0.000 1.105 203 G CA 0.200 45.348 45.100 0.079 0.000 1.189 203 G HN 0.995 nan 8.290 nan 0.000 0.534 204 G N 0.576 109.403 108.800 0.045 0.000 2.445 204 G HA2 0.404 4.364 3.960 -0.000 0.000 0.233 204 G HA3 0.404 4.364 3.960 -0.000 0.000 0.233 204 G C -2.137 172.795 174.900 0.054 0.000 1.308 204 G CA -0.026 45.109 45.100 0.058 0.000 1.179 204 G HN 0.912 nan 8.290 nan 0.000 0.637 205 P HA 0.508 nan 4.420 nan 0.000 0.292 205 P C 0.601 177.934 177.300 0.054 0.000 1.283 205 P CA -0.157 62.972 63.100 0.049 0.000 0.835 205 P CB 1.602 33.328 31.700 0.043 0.000 1.017 206 S N 0.981 116.713 115.700 0.054 0.000 2.585 206 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 206 S C 1.073 175.707 174.600 0.056 0.000 1.339 206 S CA 0.557 58.790 58.200 0.056 0.000 1.028 206 S CB 0.035 63.269 63.200 0.057 0.000 0.906 206 S HN 0.894 nan 8.310 nan 0.000 0.528 207 G N 0.749 109.586 108.800 0.062 0.000 2.559 207 G HA2 0.056 4.016 3.960 -0.000 0.000 0.202 207 G HA3 0.056 4.016 3.960 -0.000 0.000 0.202 207 G C -0.071 174.878 174.900 0.081 0.000 0.992 207 G CA 0.012 45.152 45.100 0.068 0.000 0.764 207 G HN 1.045 nan 8.290 nan 0.000 0.525 208 T N 0.207 114.806 114.554 0.075 0.000 2.909 208 T HA 0.667 5.017 4.350 -0.000 0.000 0.299 208 T C -0.893 173.836 174.700 0.048 0.000 1.073 208 T CA 0.040 62.184 62.100 0.074 0.000 0.999 208 T CB 2.088 71.000 68.868 0.073 0.000 1.098 208 T HN 0.540 nan 8.240 nan 0.000 0.477 209 S N 2.705 118.425 115.700 0.033 0.000 2.733 209 S HA 0.566 5.036 4.470 -0.000 0.000 0.307 209 S C -2.894 171.675 174.600 -0.052 0.000 1.127 209 S CA -1.561 56.642 58.200 0.005 0.000 1.097 209 S CB 0.582 63.796 63.200 0.023 0.000 1.003 209 S HN 0.280 nan 8.310 nan 0.000 0.477 210 P HA 0.363 nan 4.420 nan 0.000 0.276 210 P C -0.696 176.645 177.300 0.068 0.000 1.235 210 P CA -0.251 62.745 63.100 -0.174 0.000 0.772 210 P CB 0.299 31.754 31.700 -0.408 0.000 0.871 211 I N -0.818 119.712 120.570 -0.067 0.000 2.828 211 I HA 0.810 4.980 4.170 -0.000 0.000 0.302 211 I C -0.792 175.102 176.117 -0.372 0.000 1.101 211 I CA -0.688 60.498 61.300 -0.189 0.000 1.031 211 I CB 2.816 40.725 38.000 -0.153 0.000 1.231 211 I HN 0.121 nan 8.210 nan 0.000 0.427 212 T N 5.653 119.841 114.554 -0.610 0.000 2.886 212 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 212 T C -1.195 173.335 174.700 -0.283 0.000 1.012 212 T CA -0.541 61.269 62.100 -0.483 0.000 0.982 212 T CB 1.165 69.596 68.868 -0.728 0.000 1.018 212 T HN 0.594 nan 8.240 nan 0.000 0.451 213 L N 4.005 125.157 121.223 -0.118 0.000 2.385 213 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 213 L C 0.722 177.602 176.870 0.017 0.000 0.990 213 L CA -1.095 53.720 54.840 -0.041 0.000 0.821 213 L CB 2.206 44.261 42.059 -0.007 0.000 1.279 213 L HN 0.786 nan 8.230 nan 0.000 0.412 214 S N 1.583 117.285 115.700 0.003 0.000 2.600 214 S HA 0.340 4.810 4.470 -0.000 0.000 0.265 214 S C 1.282 175.923 174.600 0.068 0.000 1.325 214 S CA 0.018 58.233 58.200 0.025 0.000 1.002 214 S CB 1.541 64.754 63.200 0.020 0.000 0.921 214 S HN 0.723 nan 8.310 nan 0.000 0.554 215 A N 1.781 124.638 122.820 0.062 0.000 1.978 215 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 215 A C 2.550 180.177 177.584 0.072 0.000 1.170 215 A CA 2.095 54.180 52.037 0.079 0.000 0.636 215 A CB -1.672 17.357 19.000 0.049 0.000 0.810 215 A HN 1.223 nan 8.150 nan 0.000 0.448 216 R N -1.399 119.134 120.500 0.056 0.000 2.090 216 R HA 0.090 4.430 4.340 -0.000 0.000 0.228 216 R C 2.011 178.337 176.300 0.044 0.000 1.110 216 R CA 1.763 57.892 56.100 0.049 0.000 0.973 216 R CB -0.931 29.399 30.300 0.050 0.000 0.869 216 R HN 0.503 nan 8.270 nan 0.000 0.440 217 M N 1.378 121.004 119.600 0.043 0.000 2.132 217 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 217 M C 2.356 178.662 176.300 0.010 0.000 1.065 217 M CA 2.277 57.591 55.300 0.023 0.000 1.122 217 M CB -0.515 32.093 32.600 0.013 0.000 1.365 217 M HN 0.721 nan 8.290 nan 0.000 0.411 218 E N -0.535 119.691 120.200 0.044 0.000 2.150 218 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 218 E C 1.840 178.450 176.600 0.015 0.000 0.985 218 E CA 1.477 57.892 56.400 0.025 0.000 0.814 218 E CB -0.533 29.279 29.700 0.186 0.000 0.752 218 E HN 0.556 nan 8.360 nan 0.000 0.466 219 E N 0.575 120.800 120.200 0.042 0.000 2.106 219 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 219 E C 2.039 178.645 176.600 0.010 0.000 0.984 219 E CA 0.999 57.418 56.400 0.031 0.000 0.806 219 E CB -0.143 29.580 29.700 0.039 0.000 0.750 219 E HN 0.418 nan 8.360 nan 0.000 0.458 220 A N 0.828 123.651 122.820 0.006 0.000 1.972 220 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 220 A C 2.058 179.628 177.584 -0.023 0.000 1.169 220 A CA 0.991 53.027 52.037 -0.003 0.000 0.635 220 A CB -0.361 18.640 19.000 0.002 0.000 0.810 220 A HN 0.282 nan 8.150 nan 0.000 0.446 221 I N -1.989 118.554 120.570 -0.044 0.000 2.703 221 I HA -0.058 4.112 4.170 -0.000 0.000 0.259 221 I C 2.525 178.595 176.117 -0.078 0.000 1.151 221 I CA 0.576 61.831 61.300 -0.075 0.000 1.470 221 I CB -0.129 37.801 38.000 -0.117 0.000 1.112 221 I HN 0.107 nan 8.210 nan 0.000 0.437 222 R N 1.034 121.497 120.500 -0.062 0.000 2.120 222 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 222 R C 2.212 178.495 176.300 -0.029 0.000 1.123 222 R CA 1.081 57.153 56.100 -0.047 0.000 0.975 222 R CB -0.291 29.999 30.300 -0.016 0.000 0.866 222 R HN 0.217 nan 8.270 nan 0.000 0.446 223 R N -0.154 120.334 120.500 -0.021 0.000 2.241 223 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 223 R C 1.038 177.324 176.300 -0.024 0.000 1.101 223 R CA 0.777 56.869 56.100 -0.014 0.000 0.995 223 R CB 0.035 30.332 30.300 -0.005 0.000 0.870 223 R HN 0.113 nan 8.270 nan 0.000 0.463 224 R N 1.268 121.744 120.500 -0.040 0.000 2.426 224 R HA 0.062 4.402 4.340 -0.000 0.000 0.263 224 R C 0.081 176.338 176.300 -0.072 0.000 0.961 224 R CA -0.155 55.912 56.100 -0.056 0.000 1.086 224 R CB 0.189 30.452 30.300 -0.061 0.000 1.186 224 R HN -0.011 nan 8.270 nan 0.000 0.537 225 K N 1.076 121.440 120.400 -0.060 0.000 2.472 225 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 225 K C -0.870 175.691 176.600 -0.066 0.000 1.028 225 K CA 0.414 56.662 56.287 -0.064 0.000 1.045 225 K CB 0.431 32.908 32.500 -0.039 0.000 0.902 225 K HN 0.097 nan 8.250 nan 0.000 0.478 226 C N 5.924 125.173 119.300 -0.086 0.000 2.982 226 C HA 0.294 4.754 4.460 -0.000 0.000 0.372 226 C C -1.170 173.759 174.990 -0.102 0.000 1.061 226 C CA -0.832 58.135 59.018 -0.085 0.000 1.309 226 C CB -0.066 27.615 27.740 -0.097 0.000 1.766 226 C HN 0.636 nan 8.230 nan 0.000 0.504 227 V N 5.661 125.502 119.914 -0.122 0.000 2.508 227 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 227 V C 0.851 176.876 176.094 -0.115 0.000 1.041 227 V CA 0.181 62.371 62.300 -0.183 0.000 1.016 227 V CB 1.106 32.680 31.823 -0.414 0.000 0.984 227 V HN 0.835 nan 8.190 nan 0.000 0.478 228 E N 3.775 123.929 120.200 -0.078 0.000 2.529 228 E HA -0.097 4.253 4.350 -0.000 0.000 0.259 228 E C 1.081 177.660 176.600 -0.035 0.000 0.966 228 E CA 0.197 56.577 56.400 -0.033 0.000 0.937 228 E CB 0.619 30.327 29.700 0.013 0.000 0.923 228 E HN 0.818 nan 8.360 nan 0.000 0.468 229 E N 2.949 123.137 120.200 -0.021 0.000 2.130 229 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 229 E C 1.598 178.196 176.600 -0.002 0.000 0.998 229 E CA 1.358 57.752 56.400 -0.010 0.000 0.806 229 E CB -0.254 29.442 29.700 -0.006 0.000 0.738 229 E HN 0.780 nan 8.360 nan 0.000 0.459 230 G N 1.016 109.813 108.800 -0.004 0.000 2.471 230 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 230 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 230 G C 1.436 176.342 174.900 0.010 0.000 1.125 230 G CA 0.919 46.020 45.100 0.001 0.000 0.775 230 G HN 0.475 nan 8.290 nan 0.000 0.548 231 I N -3.151 117.422 120.570 0.005 0.000 4.050 231 I HA 0.469 4.639 4.170 -0.000 0.000 0.327 231 I C 0.526 176.655 176.117 0.020 0.000 1.473 231 I CA -0.678 60.633 61.300 0.019 0.000 1.124 231 I CB 0.458 38.469 38.000 0.018 0.000 1.129 231 I HN -0.186 nan 8.210 nan 0.000 0.428 232 R N 3.313 123.822 120.500 0.014 0.000 2.267 232 R HA 0.324 4.664 4.340 -0.000 0.000 0.319 232 R C 0.186 176.599 176.300 0.189 0.000 1.067 232 R CA 0.154 56.291 56.100 0.063 0.000 0.936 232 R CB 0.886 31.193 30.300 0.012 0.000 1.006 232 R HN 0.448 nan 8.270 nan 0.000 0.452 233 T N -0.328 114.469 114.554 0.405 0.000 2.897 233 T HA 0.162 4.512 4.350 -0.000 0.000 0.278 233 T C 0.740 175.500 174.700 0.099 0.000 0.981 233 T CA -0.906 61.292 62.100 0.163 0.000 0.973 233 T CB 1.137 70.025 68.868 0.033 0.000 1.092 233 T HN 0.411 nan 8.240 nan 0.000 0.543 234 D N 0.345 120.756 120.400 0.018 0.000 2.264 234 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 234 D C 2.145 178.428 176.300 -0.028 0.000 0.966 234 D CA 1.257 55.260 54.000 0.004 0.000 0.864 234 D CB -0.493 40.304 40.800 -0.005 0.000 0.933 234 D HN 0.724 nan 8.370 nan 0.000 0.499 235 A N 0.105 122.861 122.820 -0.108 0.000 2.066 235 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 235 A C 0.644 178.131 177.584 -0.162 0.000 1.157 235 A CA 0.462 52.405 52.037 -0.157 0.000 0.670 235 A CB -0.545 18.322 19.000 -0.221 0.000 0.804 235 A HN 0.281 nan 8.150 nan 0.000 0.453 236 H N 0.127 119.199 119.070 0.004 0.000 2.629 236 H HA 0.486 5.042 4.556 -0.000 0.000 0.357 236 H C 0.348 175.675 175.328 -0.001 0.000 1.121 236 H CA 0.251 56.300 56.048 0.002 0.000 1.406 236 H CB 0.520 30.283 29.762 0.002 0.000 1.456 236 H HN 0.530 nan 8.280 nan 0.000 0.579 237 R N 1.229 121.811 120.500 0.136 0.000 2.668 237 R HA 0.324 4.664 4.340 -0.000 0.000 0.272 237 R C -1.584 174.741 176.300 0.043 0.000 1.019 237 R CA -1.118 55.022 56.100 0.067 0.000 0.894 237 R CB 1.307 31.631 30.300 0.041 0.000 1.228 237 R HN 0.402 nan 8.270 nan 0.000 0.460 238 D N 1.244 121.656 120.400 0.019 0.000 2.382 238 D HA 0.201 4.841 4.640 -0.000 0.000 0.240 238 D C 0.655 176.955 176.300 -0.001 0.000 1.146 238 D CA 0.455 54.454 54.000 -0.001 0.000 0.897 238 D CB 0.991 41.785 40.800 -0.011 0.000 1.197 238 D HN 0.660 nan 8.370 nan 0.000 0.432 239 G N 0.180 108.973 108.800 -0.012 0.000 2.653 239 G HA2 0.060 4.020 3.960 -0.000 0.000 0.265 239 G HA3 0.060 4.020 3.960 -0.000 0.000 0.265 239 G C 0.742 175.638 174.900 -0.006 0.000 1.237 239 G CA -0.398 44.697 45.100 -0.008 0.000 0.946 239 G HN 0.550 nan 8.290 nan 0.000 0.522 240 D N -1.102 119.297 120.400 -0.002 0.000 2.347 240 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 240 D C 0.624 176.924 176.300 0.001 0.000 0.985 240 D CA 0.547 54.548 54.000 0.002 0.000 0.879 240 D CB 0.291 41.095 40.800 0.006 0.000 0.919 240 D HN 0.499 nan 8.370 nan 0.000 0.526 241 E N 0.707 120.904 120.200 -0.004 0.000 2.232 241 E HA 0.200 4.550 4.350 -0.000 0.000 0.265 241 E C 0.120 176.712 176.600 -0.014 0.000 1.001 241 E CA -0.863 55.536 56.400 -0.001 0.000 0.870 241 E CB 1.453 31.153 29.700 0.001 0.000 1.175 241 E HN 0.259 nan 8.360 nan 0.000 0.407 242 E N 1.749 121.947 120.200 -0.003 0.000 2.425 242 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 242 E C -0.077 176.459 176.600 -0.106 0.000 1.151 242 E CA -0.239 56.145 56.400 -0.026 0.000 0.958 242 E CB 0.326 30.056 29.700 0.050 0.000 0.968 242 E HN 0.394 nan 8.360 nan 0.000 0.451 243 M N 0.452 119.917 119.600 -0.226 0.000 2.240 243 M HA 0.272 4.752 4.480 -0.000 0.000 0.333 243 M C -0.313 175.713 176.300 -0.457 0.000 1.110 243 M CA -0.259 54.850 55.300 -0.318 0.000 1.173 243 M CB 0.236 32.631 32.600 -0.342 0.000 1.458 243 M HN 0.414 nan 8.290 nan 0.000 0.458 244 I N 2.386 122.790 120.570 -0.276 0.000 2.618 244 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 244 I C -0.559 175.418 176.117 -0.234 0.000 1.146 244 I CA 0.084 61.280 61.300 -0.173 0.000 1.425 244 I CB 0.083 38.038 38.000 -0.074 0.000 1.383 244 I HN 0.608 nan 8.210 nan 0.000 0.562 245 Y N 5.266 125.580 120.300 0.024 0.000 2.971 245 Y HA 0.283 4.833 4.550 -0.000 0.000 0.384 245 Y C 0.715 176.651 175.900 0.060 0.000 1.166 245 Y CA 0.048 58.167 58.100 0.032 0.000 1.973 245 Y CB -0.018 38.455 38.460 0.022 0.000 2.082 245 Y HN 0.522 nan 8.280 nan 0.000 0.420 246 S N -0.177 115.596 115.700 0.121 0.000 2.604 246 S HA 0.122 4.592 4.470 -0.000 0.000 0.296 246 S C 0.158 174.810 174.600 0.087 0.000 1.097 246 S CA -0.815 57.463 58.200 0.131 0.000 0.883 246 S CB 0.585 63.929 63.200 0.240 0.000 1.081 246 S HN 0.479 nan 8.310 nan 0.000 0.448 247 N N 2.298 121.044 118.700 0.076 0.000 2.148 247 N HA 0.001 4.741 4.740 -0.000 0.000 0.186 247 N C 1.544 177.194 175.510 0.233 0.000 1.031 247 N CA 1.590 54.708 53.050 0.114 0.000 0.848 247 N CB -0.392 38.134 38.487 0.065 0.000 1.005 247 N HN 0.676 nan 8.380 nan 0.000 0.427 248 Y N -0.620 119.641 120.300 -0.066 0.000 2.274 248 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 248 Y C 0.677 176.536 175.900 -0.068 0.000 1.145 248 Y CA 1.401 59.391 58.100 -0.184 0.000 1.203 248 Y CB -0.106 38.032 38.460 -0.536 0.000 0.984 248 Y HN 0.097 nan 8.280 nan 0.000 0.533 249 F N -0.157 119.872 119.950 0.132 0.000 2.641 249 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 249 F C 0.565 176.328 175.800 -0.062 0.000 1.098 249 F CA -0.680 57.328 58.000 0.012 0.000 1.318 249 F CB -0.451 38.583 39.000 0.057 0.000 1.035 249 F HN -0.120 nan 8.300 nan 0.000 0.551 250 D N 1.631 122.065 120.400 0.058 0.000 2.367 250 D HA 0.012 4.652 4.640 -0.000 0.000 0.255 250 D C 1.357 177.541 176.300 -0.193 0.000 1.300 250 D CA 0.329 54.278 54.000 -0.085 0.000 0.959 250 D CB 0.407 41.129 40.800 -0.131 0.000 1.064 250 D HN 0.257 nan 8.370 nan 0.000 0.509 251 L N 2.911 124.052 121.223 -0.137 0.000 2.362 251 L HA -0.027 4.313 4.340 -0.000 0.000 0.219 251 L C 2.429 179.151 176.870 -0.247 0.000 1.134 251 L CA 0.758 55.491 54.840 -0.178 0.000 0.807 251 L CB -0.126 41.838 42.059 -0.158 0.000 0.927 251 L HN 0.436 nan 8.230 nan 0.000 0.447 252 G N 0.080 108.742 108.800 -0.231 0.000 2.418 252 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 252 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 252 G C 1.613 176.363 174.900 -0.250 0.000 1.158 252 G CA 0.580 45.534 45.100 -0.243 0.000 0.771 252 G HN 0.235 nan 8.290 nan 0.000 0.545 253 M N 0.016 119.444 119.600 -0.286 0.000 2.288 253 M HA 0.039 4.519 4.480 -0.000 0.000 0.266 253 M C 2.602 178.773 176.300 -0.216 0.000 1.072 253 M CA 0.472 55.589 55.300 -0.305 0.000 1.132 253 M CB -0.012 32.280 32.600 -0.513 0.000 1.386 253 M HN 0.094 nan 8.290 nan 0.000 0.432 254 V N 0.615 120.394 119.914 -0.226 0.000 2.358 254 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 254 V C 2.359 178.557 176.094 0.173 0.000 1.047 254 V CA 1.699 64.062 62.300 0.106 0.000 1.035 254 V CB -0.553 31.301 31.823 0.051 0.000 0.658 254 V HN 0.491 nan 8.190 nan 0.000 0.452 255 M N -0.204 119.287 119.600 -0.182 0.000 2.117 255 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 255 M C 1.948 178.126 176.300 -0.204 0.000 1.065 255 M CA 1.829 56.823 55.300 -0.510 0.000 1.114 255 M CB -0.609 31.268 32.600 -1.205 0.000 1.361 255 M HN 0.334 nan 8.290 nan 0.000 0.408 256 D N -0.612 119.742 120.400 -0.076 0.000 2.178 256 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 256 D C 1.649 178.091 176.300 0.236 0.000 0.980 256 D CA 1.193 55.243 54.000 0.083 0.000 0.842 256 D CB -0.360 40.469 40.800 0.048 0.000 0.948 256 D HN 0.369 nan 8.370 nan 0.000 0.472 257 Y N -0.132 120.254 120.300 0.144 0.000 2.153 257 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 257 Y C 1.744 177.749 175.900 0.175 0.000 1.127 257 Y CA 1.211 59.404 58.100 0.156 0.000 1.131 257 Y CB -0.705 37.840 38.460 0.142 0.000 0.995 257 Y HN -0.070 nan 8.280 nan 0.000 0.505 258 W N 1.018 122.326 121.300 0.013 0.000 2.519 258 W HA 0.160 4.820 4.660 -0.000 0.000 0.266 258 W C 1.749 178.352 176.519 0.140 0.000 1.253 258 W CA 0.982 58.321 57.345 -0.011 0.000 1.274 258 W CB -0.943 28.593 29.460 0.127 0.000 1.114 258 W HN 0.122 nan 8.180 nan 0.000 0.596 259 G N 0.555 109.636 108.800 0.469 0.000 2.588 259 G HA2 0.141 4.101 3.960 -0.000 0.000 0.281 259 G HA3 0.141 4.101 3.960 -0.000 0.000 0.281 259 G C -1.384 173.654 174.900 0.231 0.000 1.236 259 G CA -0.700 44.664 45.100 0.440 0.000 0.969 259 G HN -0.165 nan 8.290 nan 0.000 0.504 260 P HA -0.039 nan 4.420 nan 0.000 0.219 260 P C 1.540 178.894 177.300 0.090 0.000 1.146 260 P CA 1.984 65.148 63.100 0.107 0.000 0.808 260 P CB 0.021 31.773 31.700 0.087 0.000 0.779 261 E N 0.533 120.805 120.200 0.120 0.000 2.208 261 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 261 E C 1.184 177.835 176.600 0.085 0.000 0.988 261 E CA 0.463 56.922 56.400 0.098 0.000 0.828 261 E CB -0.926 28.852 29.700 0.130 0.000 0.763 261 E HN 0.075 nan 8.360 nan 0.000 0.478 262 R N -0.769 119.803 120.500 0.121 0.000 3.516 262 R HA -0.128 4.212 4.340 -0.000 0.000 0.271 262 R C 0.334 176.787 176.300 0.255 0.000 1.098 262 R CA 0.699 56.893 56.100 0.156 0.000 0.732 262 R CB -2.798 27.532 30.300 0.049 0.000 1.152 262 R HN 0.541 nan 8.270 nan 0.000 0.455 263 L N 1.731 123.116 121.223 0.269 0.000 2.534 263 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 263 L C 0.673 177.731 176.870 0.313 0.000 1.178 263 L CA 0.444 55.427 54.840 0.238 0.000 0.907 263 L CB 0.477 42.640 42.059 0.173 0.000 1.164 263 L HN 0.071 nan 8.230 nan 0.000 0.482 264 N N 4.254 123.090 118.700 0.228 0.000 2.892 264 N HA -0.066 4.674 4.740 -0.000 0.000 0.300 264 N C 1.082 176.569 175.510 -0.039 0.000 1.211 264 N CA 0.226 53.365 53.050 0.148 0.000 1.158 264 N CB -0.237 38.362 38.487 0.188 0.000 1.455 264 N HN 0.659 nan 8.380 nan 0.000 0.524 265 H N 1.033 119.929 119.070 -0.290 0.000 2.343 265 H HA -0.042 4.514 4.556 -0.000 0.000 0.303 265 H C -0.066 175.146 175.328 -0.194 0.000 1.068 265 H CA 1.195 57.117 56.048 -0.210 0.000 1.359 265 H CB 0.466 30.159 29.762 -0.115 0.000 1.402 265 H HN 0.654 nan 8.280 nan 0.000 0.515 266 H N -1.689 116.994 119.070 -0.646 0.000 2.990 266 H HA 0.221 4.777 4.556 -0.000 0.000 0.336 266 H C -1.177 173.872 175.328 -0.466 0.000 1.306 266 H CA -0.709 55.042 56.048 -0.495 0.000 1.118 266 H CB 0.912 30.429 29.762 -0.408 0.000 1.856 266 H HN -0.090 nan 8.280 nan 0.000 0.538 267 T N 2.057 116.482 114.554 -0.215 0.000 2.723 267 T HA 0.077 4.427 4.350 -0.000 0.000 0.297 267 T C 0.293 174.960 174.700 -0.055 0.000 0.925 267 T CA -0.318 61.667 62.100 -0.192 0.000 1.030 267 T CB 0.540 69.352 68.868 -0.093 0.000 0.905 267 T HN 0.434 nan 8.240 nan 0.000 0.502 268 E N 2.870 122.996 120.200 -0.123 0.000 2.465 268 E HA 0.262 4.612 4.350 -0.000 0.000 0.260 268 E C 0.101 176.717 176.600 0.025 0.000 0.980 268 E CA -0.208 56.217 56.400 0.042 0.000 0.927 268 E CB 0.320 29.988 29.700 -0.053 0.000 0.934 268 E HN 0.701 nan 8.360 nan 0.000 0.459 269 A N 4.650 127.525 122.820 0.092 0.000 2.500 269 A HA 0.056 4.376 4.320 -0.000 0.000 0.285 269 A C 1.202 178.712 177.584 -0.124 0.000 1.183 269 A CA 0.404 52.446 52.037 0.007 0.000 0.851 269 A CB -0.390 18.643 19.000 0.055 0.000 1.091 269 A HN 0.796 nan 8.150 nan 0.000 0.521 270 T N 2.274 116.698 114.554 -0.217 0.000 2.652 270 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 270 T C 2.045 176.233 174.700 -0.853 0.000 1.039 270 T CA 2.379 64.195 62.100 -0.473 0.000 1.153 270 T CB -0.277 68.380 68.868 -0.352 0.000 0.863 270 T HN 0.689 nan 8.240 nan 0.000 0.428 271 T N 1.941 116.199 114.554 -0.493 0.000 2.737 271 T HA 0.022 4.372 4.350 -0.000 0.000 0.265 271 T C 2.423 177.003 174.700 -0.201 0.000 1.038 271 T CA 1.157 63.050 62.100 -0.344 0.000 1.144 271 T CB -0.583 68.228 68.868 -0.095 0.000 0.866 271 T HN 0.429 nan 8.240 nan 0.000 0.434 272 A N 0.960 123.708 122.820 -0.120 0.000 1.972 272 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 272 A C 2.258 179.849 177.584 0.013 0.000 1.169 272 A CA 1.134 53.163 52.037 -0.015 0.000 0.635 272 A CB -0.802 18.212 19.000 0.025 0.000 0.810 272 A HN 0.474 nan 8.150 nan 0.000 0.446 273 L N -1.428 119.756 121.223 -0.065 0.000 2.046 273 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 273 L C 2.223 179.170 176.870 0.130 0.000 1.077 273 L CA 1.686 56.544 54.840 0.032 0.000 0.747 273 L CB -0.338 41.700 42.059 -0.035 0.000 0.896 273 L HN 0.353 nan 8.230 nan 0.000 0.432 274 F N 0.166 120.105 119.950 -0.018 0.000 2.134 274 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 274 F C 2.523 178.307 175.800 -0.028 0.000 1.097 274 F CA 0.790 58.740 58.000 -0.082 0.000 1.264 274 F CB -1.912 37.027 39.000 -0.103 0.000 1.001 274 F HN 0.145 nan 8.300 nan 0.000 0.479 275 G N -0.248 108.665 108.800 0.188 0.000 2.459 275 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 275 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 275 G C 1.936 176.916 174.900 0.134 0.000 1.183 275 G CA 1.287 46.461 45.100 0.124 0.000 0.776 275 G HN 0.470 nan 8.290 nan 0.000 0.552 276 A N 0.317 123.241 122.820 0.173 0.000 1.933 276 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 276 A C 2.330 180.092 177.584 0.297 0.000 1.175 276 A CA 1.803 53.999 52.037 0.266 0.000 0.628 276 A CB -0.443 18.721 19.000 0.273 0.000 0.814 276 A HN 0.367 nan 8.150 nan 0.000 0.444 277 R N -0.492 120.143 120.500 0.226 0.000 2.073 277 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 277 R C 1.951 178.275 176.300 0.040 0.000 1.134 277 R CA 1.615 57.802 56.100 0.144 0.000 0.952 277 R CB -0.198 30.174 30.300 0.119 0.000 0.850 277 R HN 0.472 nan 8.270 nan 0.000 0.433 278 E N 0.350 120.574 120.200 0.040 0.000 2.047 278 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 278 E C 2.174 178.768 176.600 -0.010 0.000 0.987 278 E CA 1.283 57.685 56.400 0.004 0.000 0.799 278 E CB -0.565 29.137 29.700 0.004 0.000 0.752 278 E HN 0.416 nan 8.360 nan 0.000 0.449 279 C N 1.007 120.317 119.300 0.017 0.000 2.367 279 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 279 C C 2.892 177.841 174.990 -0.068 0.000 1.195 279 C CA 1.335 60.358 59.018 0.009 0.000 1.756 279 C CB -1.246 26.537 27.740 0.071 0.000 2.046 279 C HN 0.526 nan 8.230 nan 0.000 0.453 280 A N -0.092 122.612 122.820 -0.194 0.000 1.877 280 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 280 A C 2.269 179.723 177.584 -0.216 0.000 1.186 280 A CA 1.911 53.716 52.037 -0.386 0.000 0.620 280 A CB -0.693 17.748 19.000 -0.930 0.000 0.822 280 A HN 0.662 nan 8.150 nan 0.000 0.443 281 R N -0.453 119.962 120.500 -0.143 0.000 2.091 281 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 281 R C 1.997 178.271 176.300 -0.044 0.000 1.136 281 R CA 1.603 57.658 56.100 -0.075 0.000 0.959 281 R CB -0.385 29.892 30.300 -0.037 0.000 0.856 281 R HN 0.555 nan 8.270 nan 0.000 0.437 282 L N 0.121 121.324 121.223 -0.033 0.000 2.056 282 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 282 L C 2.389 179.261 176.870 0.004 0.000 1.078 282 L CA 1.069 55.906 54.840 -0.005 0.000 0.749 282 L CB -0.307 41.756 42.059 0.007 0.000 0.901 282 L HN 0.237 nan 8.230 nan 0.000 0.433 283 I N -0.238 120.321 120.570 -0.019 0.000 2.286 283 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 283 I C 2.277 178.386 176.117 -0.014 0.000 1.115 283 I CA 1.380 62.674 61.300 -0.010 0.000 1.392 283 I CB -0.118 37.852 38.000 -0.050 0.000 1.065 283 I HN 0.231 nan 8.210 nan 0.000 0.418 284 L N -0.419 120.778 121.223 -0.043 0.000 2.240 284 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 284 L C 2.488 179.357 176.870 -0.002 0.000 1.106 284 L CA 0.784 55.602 54.840 -0.036 0.000 0.793 284 L CB -0.462 41.559 42.059 -0.062 0.000 0.927 284 L HN 0.268 nan 8.230 nan 0.000 0.446 285 Q N -0.028 119.777 119.800 0.008 0.000 2.084 285 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 285 Q C 2.093 178.131 176.000 0.063 0.000 0.978 285 Q CA 1.653 57.474 55.803 0.029 0.000 0.844 285 Q CB 0.006 28.758 28.738 0.024 0.000 0.898 285 Q HN 0.471 nan 8.270 nan 0.000 0.426 286 E N -0.324 119.922 120.200 0.077 0.000 2.072 286 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 286 E C -0.000 176.731 176.600 0.219 0.000 0.985 286 E CA 0.764 57.245 56.400 0.134 0.000 0.801 286 E CB 0.216 29.991 29.700 0.124 0.000 0.750 286 E HN 0.324 nan 8.360 nan 0.000 0.452 287 G N 0.476 109.345 108.800 0.115 0.000 3.367 287 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 287 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 287 G C 0.001 174.913 174.900 0.020 0.000 1.146 287 G CA -0.048 45.073 45.100 0.035 0.000 0.913 287 G HN 0.226 nan 8.290 nan 0.000 0.554 288 L N 1.551 122.751 121.223 -0.038 0.000 2.042 288 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 288 L C 2.406 179.264 176.870 -0.021 0.000 1.076 288 L CA 3.039 57.858 54.840 -0.034 0.000 0.749 288 L CB -0.250 41.768 42.059 -0.069 0.000 0.893 288 L HN 0.679 nan 8.230 nan 0.000 0.432 289 D N -1.446 118.904 120.400 -0.082 0.000 2.117 289 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 289 D C 2.123 178.448 176.300 0.041 0.000 0.987 289 D CA 1.429 55.387 54.000 -0.070 0.000 0.829 289 D CB -0.308 40.391 40.800 -0.168 0.000 0.961 289 D HN 0.367 nan 8.370 nan 0.000 0.460 290 Y N 1.272 121.591 120.300 0.031 0.000 2.224 290 Y HA -0.023 4.527 4.550 0.000 0.000 0.289 290 Y C 2.650 178.596 175.900 0.076 0.000 1.146 290 Y CA 0.785 58.912 58.100 0.045 0.000 1.182 290 Y CB -1.061 37.420 38.460 0.036 0.000 0.983 290 Y HN -0.022 nan 8.280 nan 0.000 0.524 291 G N -0.019 108.927 108.800 0.243 0.000 2.421 291 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 291 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 291 G C 1.799 176.872 174.900 0.288 0.000 1.171 291 G CA 1.184 46.428 45.100 0.239 0.000 0.775 291 G HN 0.395 nan 8.290 nan 0.000 0.543 292 I N 1.458 122.124 120.570 0.160 0.000 2.226 292 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 292 I C 3.267 179.487 176.117 0.172 0.000 1.100 292 I CA 1.040 62.414 61.300 0.123 0.000 1.374 292 I CB -0.192 37.842 38.000 0.056 0.000 1.057 292 I HN 0.230 nan 8.210 nan 0.000 0.413 293 A N 0.627 123.548 122.820 0.167 0.000 1.972 293 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 293 A C 2.436 180.094 177.584 0.123 0.000 1.169 293 A CA 1.745 53.870 52.037 0.146 0.000 0.635 293 A CB -0.624 18.482 19.000 0.177 0.000 0.810 293 A HN 0.381 nan 8.150 nan 0.000 0.446 294 R N -1.249 119.346 120.500 0.157 0.000 2.066 294 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 294 R C 2.119 178.498 176.300 0.132 0.000 1.131 294 R CA 1.524 57.690 56.100 0.110 0.000 0.955 294 R CB -0.503 29.886 30.300 0.148 0.000 0.851 294 R HN 0.698 nan 8.270 nan 0.000 0.432 295 H N 0.206 119.361 119.070 0.142 0.000 2.352 295 H HA -0.153 4.403 4.556 0.000 0.000 0.299 295 H C 2.036 177.425 175.328 0.102 0.000 1.097 295 H CA 1.835 57.969 56.048 0.144 0.000 1.311 295 H CB 0.041 29.866 29.762 0.105 0.000 1.377 295 H HN 0.239 nan 8.280 nan 0.000 0.504 296 K N 0.679 121.192 120.400 0.188 0.000 2.057 296 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 296 K C 2.292 178.928 176.600 0.060 0.000 1.049 296 K CA 0.948 57.300 56.287 0.108 0.000 0.931 296 K CB -0.123 32.431 32.500 0.091 0.000 0.714 296 K HN 0.035 nan 8.250 nan 0.000 0.440 297 L N 1.093 122.315 121.223 -0.000 0.000 1.989 297 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 297 L C 2.116 178.927 176.870 -0.099 0.000 1.071 297 L CA 1.942 56.742 54.840 -0.068 0.000 0.749 297 L CB -0.573 41.331 42.059 -0.259 0.000 0.890 297 L HN 0.320 nan 8.230 nan 0.000 0.431 298 H N -1.018 118.118 119.070 0.110 0.000 2.470 298 H HA 0.128 4.684 4.556 -0.000 0.000 0.289 298 H C 2.085 177.420 175.328 0.013 0.000 1.033 298 H CA 0.912 57.014 56.048 0.089 0.000 1.331 298 H CB -0.516 29.290 29.762 0.073 0.000 1.414 298 H HN 0.514 nan 8.280 nan 0.000 0.545 299 G N 1.441 110.309 108.800 0.114 0.000 2.433 299 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 299 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 299 G C 1.297 176.174 174.900 -0.040 0.000 1.186 299 G CA 0.848 45.982 45.100 0.057 0.000 0.779 299 G HN 0.297 nan 8.290 nan 0.000 0.543 300 D N 0.952 121.289 120.400 -0.106 0.000 2.144 300 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 300 D C 2.777 178.742 176.300 -0.559 0.000 0.984 300 D CA 1.121 54.940 54.000 -0.302 0.000 0.834 300 D CB -0.391 40.218 40.800 -0.318 0.000 0.955 300 D HN 0.308 nan 8.370 nan 0.000 0.465 301 A N 0.620 123.139 122.820 -0.501 0.000 1.898 301 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 301 A C 2.165 179.620 177.584 -0.216 0.000 1.181 301 A CA 0.892 52.657 52.037 -0.453 0.000 0.620 301 A CB -0.678 18.055 19.000 -0.446 0.000 0.819 301 A HN 0.237 nan 8.150 nan 0.000 0.442 302 L N -0.481 120.679 121.223 -0.105 0.000 2.017 302 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 302 L C 2.412 179.246 176.870 -0.061 0.000 1.073 302 L CA 2.067 56.877 54.840 -0.050 0.000 0.745 302 L CB -0.478 41.576 42.059 -0.007 0.000 0.894 302 L HN 0.179 nan 8.230 nan 0.000 0.432 303 V N -0.497 119.371 119.914 -0.076 0.000 2.407 303 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 303 V C 2.605 178.657 176.094 -0.070 0.000 1.055 303 V CA 2.120 64.386 62.300 -0.057 0.000 1.049 303 V CB -0.369 31.422 31.823 -0.052 0.000 0.662 303 V HN 0.561 nan 8.190 nan 0.000 0.455 304 K N -0.282 120.039 120.400 -0.132 0.000 2.097 304 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 304 K C 2.087 178.659 176.600 -0.047 0.000 1.049 304 K CA 1.392 57.615 56.287 -0.108 0.000 0.933 304 K CB -0.615 31.777 32.500 -0.178 0.000 0.717 304 K HN 0.617 nan 8.250 nan 0.000 0.442 305 G N 1.202 109.974 108.800 -0.047 0.000 2.421 305 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 305 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 305 G C 1.425 176.329 174.900 0.007 0.000 1.143 305 G CA 0.168 45.261 45.100 -0.012 0.000 0.784 305 G HN 0.043 nan 8.290 nan 0.000 0.541 306 I N 0.866 121.438 120.570 0.002 0.000 2.202 306 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 306 I C 2.819 178.964 176.117 0.046 0.000 1.091 306 I CA 1.152 62.468 61.300 0.027 0.000 1.368 306 I CB -1.099 36.919 38.000 0.031 0.000 1.058 306 I HN 0.314 nan 8.210 nan 0.000 0.410 307 Q N 0.401 120.219 119.800 0.030 0.000 2.084 307 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 307 Q C 2.255 178.283 176.000 0.048 0.000 0.978 307 Q CA 1.896 57.721 55.803 0.037 0.000 0.844 307 Q CB -0.235 28.513 28.738 0.016 0.000 0.898 307 Q HN 0.531 nan 8.270 nan 0.000 0.426 308 A N 0.277 123.121 122.820 0.041 0.000 2.119 308 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 308 A C 1.802 179.426 177.584 0.068 0.000 1.153 308 A CA 0.564 52.631 52.037 0.050 0.000 0.692 308 A CB -0.301 18.727 19.000 0.047 0.000 0.799 308 A HN 0.336 nan 8.150 nan 0.000 0.458 309 M N -1.128 118.520 119.600 0.080 0.000 2.618 309 M HA 0.149 4.629 4.480 -0.000 0.000 0.240 309 M C 1.231 177.636 176.300 0.176 0.000 1.123 309 M CA 0.953 56.323 55.300 0.116 0.000 1.060 309 M CB 0.094 32.757 32.600 0.104 0.000 1.535 309 M HN 0.608 nan 8.290 nan 0.000 0.507 310 G N 1.277 110.163 108.800 0.143 0.000 2.141 310 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 310 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 310 G C -0.129 174.894 174.900 0.206 0.000 0.982 310 G CA -0.130 45.072 45.100 0.169 0.000 0.662 310 G HN 0.437 nan 8.290 nan 0.000 0.527 311 L N 0.744 122.062 121.223 0.158 0.000 2.307 311 L HA 0.722 5.062 4.340 -0.000 0.000 0.282 311 L C 0.981 177.905 176.870 0.091 0.000 1.051 311 L CA -0.258 54.654 54.840 0.119 0.000 0.804 311 L CB 0.975 43.095 42.059 0.102 0.000 1.197 311 L HN 0.384 nan 8.230 nan 0.000 0.431 312 E N 1.410 121.657 120.200 0.077 0.000 2.374 312 E HA 0.478 4.828 4.350 -0.000 0.000 0.260 312 E C 0.003 176.651 176.600 0.080 0.000 1.101 312 E CA -0.325 56.115 56.400 0.068 0.000 0.907 312 E CB 0.813 30.548 29.700 0.058 0.000 1.014 312 E HN 0.649 nan 8.360 nan 0.000 0.427 313 T N -1.666 112.937 114.554 0.081 0.000 2.885 313 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 313 T C -0.557 174.230 174.700 0.145 0.000 1.019 313 T CA -0.668 61.498 62.100 0.110 0.000 1.010 313 T CB 0.870 69.783 68.868 0.075 0.000 1.022 313 T HN 0.521 nan 8.240 nan 0.000 0.466 314 F N 1.853 121.827 119.950 0.041 0.000 2.384 314 F HA 0.594 5.121 4.527 -0.000 0.000 0.338 314 F C 0.898 176.735 175.800 0.061 0.000 1.103 314 F CA 1.118 59.148 58.000 0.050 0.000 1.157 314 F CB 0.219 39.255 39.000 0.060 0.000 1.167 314 F HN 1.345 nan 8.300 nan 0.000 0.529 315 G N 4.259 112.532 108.800 -0.878 0.000 2.698 315 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 315 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 315 G C -1.375 173.365 174.900 -0.267 0.000 1.345 315 G CA -0.429 44.259 45.100 -0.688 0.000 0.871 315 G HN 0.911 nan 8.290 nan 0.000 0.540 316 D N 0.467 120.773 120.400 -0.156 0.000 2.393 316 D HA 0.415 5.055 4.640 -0.000 0.000 0.232 316 D C 1.915 178.196 176.300 -0.031 0.000 1.192 316 D CA -0.416 53.548 54.000 -0.061 0.000 0.882 316 D CB 0.216 41.023 40.800 0.011 0.000 1.038 316 D HN 0.447 nan 8.370 nan 0.000 0.499 317 L N 3.091 124.285 121.223 -0.048 0.000 2.349 317 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 317 L C 2.152 178.976 176.870 -0.076 0.000 1.130 317 L CA 0.851 55.667 54.840 -0.040 0.000 0.791 317 L CB -0.165 41.872 42.059 -0.037 0.000 0.918 317 L HN 0.337 nan 8.230 nan 0.000 0.444 318 K N -0.669 119.649 120.400 -0.137 0.000 2.211 318 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 318 K C 0.602 176.925 176.600 -0.461 0.000 1.050 318 K CA 1.046 57.151 56.287 -0.303 0.000 0.945 318 K CB -0.026 32.234 32.500 -0.399 0.000 0.732 318 K HN 0.469 nan 8.250 nan 0.000 0.451 319 H N -0.412 118.636 119.070 -0.037 0.000 2.510 319 H HA 0.192 4.748 4.556 0.000 0.000 0.266 319 H C -0.740 174.582 175.328 -0.009 0.000 1.146 319 H CA -0.404 55.622 56.048 -0.037 0.000 0.993 319 H CB 0.504 30.223 29.762 -0.072 0.000 1.727 319 H HN -0.104 nan 8.280 nan 0.000 0.590 320 K N 1.498 121.938 120.400 0.067 0.000 2.350 320 K HA 0.157 4.477 4.320 -0.000 0.000 0.279 320 K C 0.034 176.684 176.600 0.083 0.000 1.027 320 K CA -0.413 55.920 56.287 0.077 0.000 0.969 320 K CB 0.666 33.198 32.500 0.053 0.000 0.954 320 K HN 0.210 nan 8.250 nan 0.000 0.474 321 M N 3.672 123.333 119.600 0.102 0.000 2.250 321 M HA -0.114 4.366 4.480 -0.000 0.000 0.337 321 M C 1.215 177.569 176.300 0.090 0.000 1.161 321 M CA 0.048 55.406 55.300 0.096 0.000 1.088 321 M CB 0.320 32.982 32.600 0.103 0.000 1.639 321 M HN 0.650 nan 8.290 nan 0.000 0.447 322 N N 1.989 120.742 118.700 0.089 0.000 2.205 322 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 322 N C 0.844 176.439 175.510 0.141 0.000 1.015 322 N CA 1.344 54.459 53.050 0.108 0.000 0.862 322 N CB -0.226 38.335 38.487 0.124 0.000 0.986 322 N HN 0.642 nan 8.380 nan 0.000 0.429 323 N N -0.409 118.379 118.700 0.146 0.000 2.203 323 N HA 0.037 4.777 4.740 -0.000 0.000 0.207 323 N C -0.504 175.086 175.510 0.134 0.000 1.130 323 N CA -0.001 53.160 53.050 0.185 0.000 0.861 323 N CB 0.531 39.160 38.487 0.238 0.000 1.005 323 N HN -0.126 nan 8.380 nan 0.000 0.507 324 V N 0.114 120.096 119.914 0.114 0.000 2.971 324 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 324 V C -0.784 175.374 176.094 0.108 0.000 1.130 324 V CA -0.930 61.435 62.300 0.109 0.000 0.964 324 V CB 2.901 34.793 31.823 0.115 0.000 1.029 324 V HN 0.040 nan 8.190 nan 0.000 0.427 325 L N 2.285 123.572 121.223 0.107 0.000 2.409 325 L HA 0.788 5.128 4.340 -0.000 0.000 0.272 325 L C 0.336 177.292 176.870 0.143 0.000 0.980 325 L CA -0.326 54.582 54.840 0.113 0.000 0.826 325 L CB 1.911 44.020 42.059 0.083 0.000 1.268 325 L HN 0.951 nan 8.230 nan 0.000 0.407 326 G N 4.085 112.997 108.800 0.186 0.000 2.333 326 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 326 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 326 G C -0.775 174.247 174.900 0.203 0.000 1.150 326 G CA -0.202 45.027 45.100 0.215 0.000 0.895 326 G HN 0.333 nan 8.290 nan 0.000 0.444 327 V N 3.753 123.778 119.914 0.184 0.000 2.409 327 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 327 V C 0.268 176.421 176.094 0.097 0.000 1.020 327 V CA -0.823 61.592 62.300 0.191 0.000 0.848 327 V CB 1.606 33.597 31.823 0.281 0.000 0.990 327 V HN 0.538 nan 8.190 nan 0.000 0.430 328 V N 6.194 126.132 119.914 0.040 0.000 2.555 328 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 328 V C 0.363 176.308 176.094 -0.248 0.000 1.044 328 V CA -0.134 62.109 62.300 -0.096 0.000 1.026 328 V CB 1.043 32.861 31.823 -0.009 0.000 0.981 328 V HN 0.643 nan 8.190 nan 0.000 0.480 329 I N 7.668 127.917 120.570 -0.535 0.000 2.452 329 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 329 I C -1.927 173.963 176.117 -0.378 0.000 1.079 329 I CA -1.489 59.358 61.300 -0.756 0.000 1.387 329 I CB 0.773 38.119 38.000 -1.090 0.000 1.404 329 I HN 0.471 nan 8.210 nan 0.000 0.522 330 P HA 0.194 nan 4.420 nan 0.000 0.275 330 P C -0.444 176.790 177.300 -0.110 0.000 1.227 330 P CA -0.203 62.788 63.100 -0.182 0.000 0.781 330 P CB 0.515 31.999 31.700 -0.359 0.000 0.906 331 Q N 1.407 121.189 119.800 -0.030 0.000 2.288 331 Q HA 0.532 4.872 4.340 -0.000 0.000 0.258 331 Q C 0.539 176.574 176.000 0.057 0.000 0.957 331 Q CA -0.247 55.551 55.803 -0.008 0.000 0.919 331 Q CB 0.373 29.106 28.738 -0.009 0.000 1.185 331 Q HN 0.708 nan 8.270 nan 0.000 0.408 332 G N 2.369 111.202 108.800 0.054 0.000 2.788 332 G HA2 0.558 4.518 3.960 -0.000 0.000 0.327 332 G HA3 0.558 4.518 3.960 -0.000 0.000 0.327 332 G C -0.550 174.358 174.900 0.013 0.000 1.249 332 G CA -0.232 44.874 45.100 0.010 0.000 1.063 332 G HN 0.617 nan 8.290 nan 0.000 0.497 333 I N 1.961 122.516 120.570 -0.026 0.000 2.404 333 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 333 I C -0.300 175.806 176.117 -0.018 0.000 0.992 333 I CA -1.436 59.862 61.300 -0.003 0.000 1.149 333 I CB 1.740 39.736 38.000 -0.007 0.000 1.315 333 I HN 0.333 nan 8.210 nan 0.000 0.446 334 N N 4.279 122.993 118.700 0.023 0.000 2.416 334 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 334 N C 1.175 176.743 175.510 0.097 0.000 1.195 334 N CA 0.279 53.341 53.050 0.021 0.000 0.943 334 N CB 1.605 40.109 38.487 0.029 0.000 1.115 334 N HN 0.856 nan 8.380 nan 0.000 0.481 335 G N 2.515 111.333 108.800 0.030 0.000 2.418 335 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 335 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 335 G C 1.289 176.368 174.900 0.298 0.000 1.158 335 G CA 1.346 46.562 45.100 0.192 0.000 0.771 335 G HN 0.726 nan 8.290 nan 0.000 0.545 336 D N 0.012 120.480 120.400 0.113 0.000 2.178 336 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 336 D C 2.256 178.621 176.300 0.109 0.000 0.974 336 D CA 1.593 55.659 54.000 0.110 0.000 0.841 336 D CB -0.480 40.366 40.800 0.076 0.000 0.953 336 D HN 0.537 nan 8.370 nan 0.000 0.478 337 Q N -0.563 119.300 119.800 0.104 0.000 2.046 337 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 337 Q C 2.550 178.607 176.000 0.096 0.000 0.975 337 Q CA 1.432 57.291 55.803 0.093 0.000 0.836 337 Q CB -0.191 28.595 28.738 0.080 0.000 0.896 337 Q HN 0.477 nan 8.270 nan 0.000 0.428 338 A N 0.885 123.773 122.820 0.113 0.000 1.908 338 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 338 A C 2.076 179.622 177.584 -0.064 0.000 1.181 338 A CA 1.554 53.601 52.037 0.016 0.000 0.627 338 A CB -0.523 18.461 19.000 -0.027 0.000 0.818 338 A HN 0.358 nan 8.150 nan 0.000 0.445 339 R N -0.638 119.860 120.500 -0.004 0.000 2.096 339 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 339 R C 2.371 178.682 176.300 0.018 0.000 1.127 339 R CA 1.691 57.779 56.100 -0.019 0.000 0.968 339 R CB -0.203 30.133 30.300 0.060 0.000 0.861 339 R HN 0.623 nan 8.270 nan 0.000 0.440 340 K N 0.752 121.183 120.400 0.051 0.000 2.026 340 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 340 K C 1.942 178.583 176.600 0.067 0.000 1.048 340 K CA 1.223 57.546 56.287 0.060 0.000 0.929 340 K CB -0.008 32.534 32.500 0.069 0.000 0.713 340 K HN 0.142 nan 8.250 nan 0.000 0.439 341 L N 0.435 121.708 121.223 0.084 0.000 2.109 341 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 341 L C 2.603 179.578 176.870 0.176 0.000 1.086 341 L CA 0.492 55.408 54.840 0.127 0.000 0.760 341 L CB -0.319 41.844 42.059 0.173 0.000 0.910 341 L HN 0.267 nan 8.230 nan 0.000 0.437 342 M N -0.609 119.047 119.600 0.094 0.000 2.159 342 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 342 M C 2.285 178.653 176.300 0.114 0.000 1.063 342 M CA 1.738 57.085 55.300 0.077 0.000 1.110 342 M CB -0.793 31.749 32.600 -0.097 0.000 1.374 342 M HN 0.261 nan 8.290 nan 0.000 0.411 343 L N 0.073 121.338 121.223 0.070 0.000 2.084 343 L HA -0.033 4.307 4.340 -0.000 0.000 0.202 343 L C 2.159 179.061 176.870 0.055 0.000 1.074 343 L CA 1.591 56.465 54.840 0.058 0.000 0.757 343 L CB -0.353 41.732 42.059 0.043 0.000 0.918 343 L HN 0.210 nan 8.230 nan 0.000 0.444 344 E N -0.680 119.549 120.200 0.048 0.000 2.152 344 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 344 E C 1.032 177.624 176.600 -0.014 0.000 0.983 344 E CA 1.205 57.618 56.400 0.021 0.000 0.818 344 E CB 0.149 29.863 29.700 0.023 0.000 0.758 344 E HN 0.535 nan 8.360 nan 0.000 0.467 345 D N -1.265 119.128 120.400 -0.012 0.000 2.422 345 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 345 D C 0.837 176.932 176.300 -0.341 0.000 1.047 345 D CA 0.477 54.375 54.000 -0.170 0.000 0.885 345 D CB 0.254 40.934 40.800 -0.199 0.000 1.035 345 D HN 0.110 nan 8.370 nan 0.000 0.502 346 F N -0.056 119.869 119.950 -0.041 0.000 2.706 346 F HA 0.285 4.811 4.527 -0.000 0.000 0.308 346 F C 1.571 177.350 175.800 -0.035 0.000 1.095 346 F CA 0.075 58.049 58.000 -0.043 0.000 1.244 346 F CB 0.844 39.812 39.000 -0.053 0.000 1.063 346 F HN -0.037 nan 8.300 nan 0.000 0.582 347 G N 2.073 110.939 108.800 0.110 0.000 2.249 347 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 347 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 347 G C -0.025 174.915 174.900 0.066 0.000 1.036 347 G CA 0.225 45.364 45.100 0.065 0.000 0.824 347 G HN 0.345 nan 8.290 nan 0.000 0.504 348 I N -0.273 120.343 120.570 0.076 0.000 2.433 348 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 348 I C 0.182 176.304 176.117 0.009 0.000 1.001 348 I CA -0.766 60.551 61.300 0.029 0.000 1.119 348 I CB 2.041 40.038 38.000 -0.005 0.000 1.289 348 I HN 0.157 nan 8.210 nan 0.000 0.438 349 E N 7.737 127.940 120.200 0.005 0.000 2.092 349 E HA 0.428 4.778 4.350 -0.000 0.000 0.271 349 E C -0.953 175.637 176.600 -0.016 0.000 0.919 349 E CA -0.637 55.766 56.400 0.005 0.000 0.760 349 E CB 1.119 30.838 29.700 0.032 0.000 1.106 349 E HN 0.603 nan 8.360 nan 0.000 0.408 350 I N 0.831 121.368 120.570 -0.054 0.000 2.676 350 I HA 0.707 4.877 4.170 -0.000 0.000 0.309 350 I C 0.357 176.464 176.117 -0.017 0.000 0.990 350 I CA -0.853 60.405 61.300 -0.070 0.000 1.168 350 I CB 1.723 39.608 38.000 -0.191 0.000 1.343 350 I HN 0.417 nan 8.210 nan 0.000 0.482 351 G N 2.126 110.944 108.800 0.031 0.000 2.367 351 G HA2 0.464 4.424 3.960 -0.000 0.000 0.314 351 G HA3 0.464 4.424 3.960 -0.000 0.000 0.314 351 G C -0.398 174.562 174.900 0.100 0.000 1.130 351 G CA -0.398 44.743 45.100 0.068 0.000 0.864 351 G HN 0.812 nan 8.290 nan 0.000 0.486 352 T N 0.018 114.581 114.554 0.015 0.000 2.770 352 T HA 0.522 4.872 4.350 -0.000 0.000 0.281 352 T C 0.606 175.167 174.700 -0.231 0.000 0.981 352 T CA -0.220 61.840 62.100 -0.067 0.000 0.955 352 T CB 0.517 69.297 68.868 -0.147 0.000 1.060 352 T HN 0.399 nan 8.240 nan 0.000 0.531 353 S N 0.531 116.079 115.700 -0.253 0.000 2.537 353 S HA 0.672 5.142 4.470 -0.000 0.000 0.301 353 S C -1.325 173.100 174.600 -0.292 0.000 1.092 353 S CA -0.470 57.601 58.200 -0.214 0.000 1.048 353 S CB 0.664 63.794 63.200 -0.116 0.000 1.053 353 S HN 0.514 nan 8.310 nan 0.000 0.501 354 F N 1.861 121.880 119.950 0.115 0.000 2.402 354 F HA 0.698 5.225 4.527 0.000 0.000 0.355 354 F C 1.029 176.877 175.800 0.079 0.000 1.123 354 F CA 0.195 58.231 58.000 0.059 0.000 1.021 354 F CB 1.181 40.186 39.000 0.008 0.000 1.160 354 F HN 0.905 nan 8.300 nan 0.000 0.451 355 G N 4.099 113.012 108.800 0.188 0.000 2.395 355 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.201 355 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.201 355 G C -2.155 172.730 174.900 -0.024 0.000 1.206 355 G CA -0.467 44.667 45.100 0.057 0.000 1.210 355 G HN 0.385 nan 8.290 nan 0.000 0.557 356 P HA 0.140 nan 4.420 nan 0.000 0.236 356 P C 1.251 178.474 177.300 -0.128 0.000 1.172 356 P CA 0.950 63.928 63.100 -0.203 0.000 0.759 356 P CB -0.079 31.374 31.700 -0.413 0.000 0.843 357 L N -2.287 118.896 121.223 -0.067 0.000 2.858 357 L HA 0.227 4.567 4.340 -0.000 0.000 0.251 357 L C 0.885 177.686 176.870 -0.115 0.000 1.149 357 L CA -0.555 54.216 54.840 -0.115 0.000 0.955 357 L CB -0.452 41.508 42.059 -0.165 0.000 1.289 357 L HN -0.021 nan 8.230 nan 0.000 0.542 358 H N 0.824 119.814 119.070 -0.135 0.000 3.004 358 H HA 0.304 4.860 4.556 0.000 0.000 0.316 358 H C 1.234 176.465 175.328 -0.162 0.000 1.014 358 H CA 0.984 56.941 56.048 -0.152 0.000 1.454 358 H CB 0.729 30.435 29.762 -0.094 0.000 1.472 358 H HN 0.280 nan 8.280 nan 0.000 0.571 359 G N 4.543 112.889 108.800 -0.758 0.000 2.179 359 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 359 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 359 G C 1.124 175.748 174.900 -0.460 0.000 0.977 359 G CA 0.546 45.289 45.100 -0.594 0.000 0.641 359 G HN 0.588 nan 8.290 nan 0.000 0.533 360 K N -0.942 119.203 120.400 -0.425 0.000 2.424 360 K HA 0.437 4.757 4.320 -0.000 0.000 0.198 360 K C 0.567 176.894 176.600 -0.454 0.000 1.190 360 K CA 0.699 56.759 56.287 -0.379 0.000 0.935 360 K CB 1.239 33.595 32.500 -0.240 0.000 1.087 360 K HN 0.384 nan 8.250 nan 0.000 0.524 361 V N 1.793 121.436 119.914 -0.450 0.000 2.656 361 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 361 V C -0.903 174.996 176.094 -0.324 0.000 1.051 361 V CA -1.014 61.060 62.300 -0.377 0.000 0.893 361 V CB 2.376 33.986 31.823 -0.355 0.000 0.999 361 V HN 0.108 nan 8.190 nan 0.000 0.426 362 W N 3.049 124.288 121.300 -0.102 0.000 2.448 362 W HA 0.625 5.285 4.660 -0.000 0.000 0.339 362 W C 0.163 176.653 176.519 -0.048 0.000 1.124 362 W CA -0.960 56.334 57.345 -0.085 0.000 1.262 362 W CB 1.514 30.929 29.460 -0.075 0.000 1.251 362 W HN 0.366 nan 8.180 nan 0.000 0.597 363 R N 2.900 123.528 120.500 0.214 0.000 2.371 363 R HA 0.485 4.825 4.340 -0.000 0.000 0.312 363 R C -0.585 175.779 176.300 0.106 0.000 0.980 363 R CA -0.664 55.519 56.100 0.138 0.000 0.867 363 R CB 1.156 31.522 30.300 0.110 0.000 1.163 363 R HN 0.316 nan 8.270 nan 0.000 0.492 364 I N 1.708 122.332 120.570 0.090 0.000 2.354 364 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 364 I C 0.694 176.845 176.117 0.057 0.000 0.989 364 I CA -0.629 60.698 61.300 0.044 0.000 1.188 364 I CB 2.015 40.020 38.000 0.010 0.000 1.342 364 I HN 0.579 nan 8.210 nan 0.000 0.457 365 G N 2.598 111.428 108.800 0.050 0.000 2.420 365 G HA2 0.601 4.561 3.960 -0.000 0.000 0.331 365 G HA3 0.601 4.561 3.960 -0.000 0.000 0.331 365 G C -0.434 174.495 174.900 0.049 0.000 1.168 365 G CA -0.432 44.707 45.100 0.065 0.000 0.936 365 G HN 0.576 nan 8.290 nan 0.000 0.479 366 T N -0.131 114.465 114.554 0.071 0.000 3.241 366 T HA 0.601 4.951 4.350 -0.000 0.000 0.387 366 T C 0.014 174.763 174.700 0.083 0.000 1.451 366 T CA -0.561 61.564 62.100 0.041 0.000 1.363 366 T CB -0.014 68.883 68.868 0.049 0.000 1.074 366 T HN 0.352 nan 8.240 nan 0.000 0.598 367 M N 2.093 121.746 119.600 0.090 0.000 2.456 367 M HA 0.616 5.096 4.480 -0.000 0.000 0.324 367 M C 1.280 177.687 176.300 0.178 0.000 1.124 367 M CA -0.420 55.013 55.300 0.222 0.000 0.959 367 M CB 1.878 34.585 32.600 0.179 0.000 1.692 367 M HN 0.757 nan 8.290 nan 0.000 0.444 368 G N 1.641 110.660 108.800 0.365 0.000 2.672 368 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.332 368 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.332 368 G C 0.419 175.396 174.900 0.129 0.000 1.213 368 G CA 1.388 46.638 45.100 0.250 0.000 0.980 368 G HN 0.832 nan 8.290 nan 0.000 0.548 369 Y N 2.851 123.160 120.300 0.016 0.000 2.352 369 Y HA 0.086 4.636 4.550 0.000 0.000 0.292 369 Y C 2.518 178.380 175.900 -0.064 0.000 1.136 369 Y CA 2.132 60.220 58.100 -0.020 0.000 1.227 369 Y CB -0.099 38.359 38.460 -0.003 0.000 0.991 369 Y HN 0.344 nan 8.280 nan 0.000 0.545 370 N N 0.371 119.000 118.700 -0.119 0.000 2.322 370 N HA 0.155 4.895 4.740 -0.000 0.000 0.194 370 N C 0.132 175.487 175.510 -0.258 0.000 1.126 370 N CA 0.705 53.620 53.050 -0.224 0.000 0.845 370 N CB 0.026 38.456 38.487 -0.094 0.000 0.976 370 N HN 0.252 nan 8.380 nan 0.000 0.475 371 A N 1.270 123.917 122.820 -0.289 0.000 3.063 371 A HA 0.260 4.580 4.320 -0.000 0.000 0.263 371 A C 0.348 177.553 177.584 -0.631 0.000 1.736 371 A CA -0.170 51.632 52.037 -0.392 0.000 1.408 371 A CB -0.392 18.264 19.000 -0.574 0.000 1.108 371 A HN 0.088 nan 8.150 nan 0.000 0.621 372 R N -0.298 119.731 120.500 -0.785 0.000 2.867 372 R HA 0.376 4.716 4.340 -0.000 0.000 0.268 372 R C 0.651 176.453 176.300 -0.829 0.000 1.014 372 R CA -0.832 54.756 56.100 -0.854 0.000 0.946 372 R CB 1.462 31.474 30.300 -0.479 0.000 1.208 372 R HN 0.401 nan 8.270 nan 0.000 0.477 373 K N 1.127 121.219 120.400 -0.513 0.000 2.057 373 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 373 K C 1.107 177.527 176.600 -0.299 0.000 1.049 373 K CA 2.271 58.353 56.287 -0.341 0.000 0.931 373 K CB 0.014 32.201 32.500 -0.520 0.000 0.714 373 K HN 0.644 nan 8.250 nan 0.000 0.440 374 D N 0.144 120.378 120.400 -0.276 0.000 2.178 374 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 374 D C 1.866 178.055 176.300 -0.185 0.000 0.974 374 D CA 0.962 54.834 54.000 -0.213 0.000 0.841 374 D CB -0.706 39.990 40.800 -0.173 0.000 0.953 374 D HN 0.297 nan 8.370 nan 0.000 0.478 375 C N 0.692 119.866 119.300 -0.210 0.000 2.446 375 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 375 C C 3.118 178.029 174.990 -0.132 0.000 1.275 375 C CA 0.064 58.980 59.018 -0.169 0.000 1.727 375 C CB -0.837 26.784 27.740 -0.198 0.000 2.010 375 C HN 0.206 nan 8.230 nan 0.000 0.486 376 V N 0.614 120.458 119.914 -0.118 0.000 2.295 376 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 376 V C 2.521 178.563 176.094 -0.087 0.000 1.049 376 V CA 2.047 64.315 62.300 -0.053 0.000 1.024 376 V CB -0.647 31.221 31.823 0.076 0.000 0.648 376 V HN 0.379 nan 8.190 nan 0.000 0.447 377 M N 0.373 119.894 119.600 -0.132 0.000 2.080 377 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 377 M C 2.187 178.386 176.300 -0.168 0.000 1.068 377 M CA 2.131 57.309 55.300 -0.204 0.000 1.109 377 M CB -1.266 31.155 32.600 -0.298 0.000 1.342 377 M HN 0.413 nan 8.290 nan 0.000 0.405 378 T N -0.861 113.611 114.554 -0.136 0.000 2.904 378 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 378 T C 1.740 176.354 174.700 -0.142 0.000 1.059 378 T CA 1.763 63.799 62.100 -0.107 0.000 1.137 378 T CB -0.427 68.400 68.868 -0.068 0.000 0.879 378 T HN 0.395 nan 8.240 nan 0.000 0.467 379 T N 2.482 116.951 114.554 -0.141 0.000 2.777 379 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 379 T C 1.984 176.572 174.700 -0.187 0.000 1.040 379 T CA 0.751 62.751 62.100 -0.166 0.000 1.141 379 T CB -0.395 68.397 68.868 -0.126 0.000 0.868 379 T HN 0.233 nan 8.240 nan 0.000 0.444 380 L N 1.486 122.621 121.223 -0.146 0.000 2.093 380 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 380 L C 2.943 179.732 176.870 -0.135 0.000 1.085 380 L CA 1.453 56.218 54.840 -0.126 0.000 0.755 380 L CB -0.611 41.390 42.059 -0.097 0.000 0.904 380 L HN 0.401 nan 8.230 nan 0.000 0.435 381 S N -0.219 115.392 115.700 -0.147 0.000 2.377 381 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 381 S C 2.165 176.628 174.600 -0.228 0.000 1.030 381 S CA 0.638 58.763 58.200 -0.124 0.000 0.970 381 S CB -0.289 62.866 63.200 -0.074 0.000 0.830 381 S HN 0.304 nan 8.310 nan 0.000 0.473 382 A N 1.961 124.537 122.820 -0.407 0.000 1.902 382 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 382 A C 2.318 179.489 177.584 -0.688 0.000 1.181 382 A CA 1.267 52.742 52.037 -0.937 0.000 0.623 382 A CB -0.906 17.393 19.000 -1.168 0.000 0.818 382 A HN 0.542 nan 8.150 nan 0.000 0.443 383 L N -0.741 120.230 121.223 -0.421 0.000 2.017 383 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 383 L C 2.657 179.410 176.870 -0.195 0.000 1.073 383 L CA 2.288 56.937 54.840 -0.318 0.000 0.745 383 L CB -0.393 41.505 42.059 -0.270 0.000 0.894 383 L HN 0.626 nan 8.230 nan 0.000 0.432 384 E N -0.466 119.658 120.200 -0.126 0.000 2.110 384 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 384 E C 2.069 178.675 176.600 0.010 0.000 0.988 384 E CA 1.121 57.510 56.400 -0.019 0.000 0.804 384 E CB 0.016 29.721 29.700 0.008 0.000 0.745 384 E HN 0.567 nan 8.360 nan 0.000 0.458 385 A N 0.276 123.070 122.820 -0.042 0.000 1.902 385 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 385 A C 2.363 180.014 177.584 0.112 0.000 1.181 385 A CA 1.390 53.452 52.037 0.043 0.000 0.623 385 A CB -0.541 18.497 19.000 0.063 0.000 0.818 385 A HN 0.220 nan 8.150 nan 0.000 0.443 386 V N 0.003 119.938 119.914 0.035 0.000 2.379 386 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 386 V C 2.554 178.743 176.094 0.158 0.000 1.044 386 V CA 1.787 64.168 62.300 0.134 0.000 1.036 386 V CB -0.717 31.117 31.823 0.018 0.000 0.664 386 V HN 0.559 nan 8.190 nan 0.000 0.453 387 L N 0.233 121.507 121.223 0.085 0.000 2.046 387 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 387 L C 2.454 179.455 176.870 0.218 0.000 1.077 387 L CA 1.513 56.434 54.840 0.136 0.000 0.747 387 L CB -0.757 41.376 42.059 0.123 0.000 0.896 387 L HN 0.373 nan 8.230 nan 0.000 0.432 388 N N -0.552 118.269 118.700 0.201 0.000 2.166 388 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 388 N C 1.721 177.348 175.510 0.196 0.000 1.019 388 N CA 1.277 54.437 53.050 0.184 0.000 0.856 388 N CB -0.425 38.151 38.487 0.149 0.000 0.993 388 N HN 0.412 nan 8.380 nan 0.000 0.426 389 Y N 0.395 120.748 120.300 0.089 0.000 2.352 389 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 389 Y C 1.094 177.042 175.900 0.079 0.000 1.136 389 Y CA 0.723 58.871 58.100 0.080 0.000 1.227 389 Y CB 0.117 38.629 38.460 0.087 0.000 0.991 389 Y HN -0.094 nan 8.280 nan 0.000 0.545 390 L N 1.814 123.043 121.223 0.009 0.000 2.653 390 L HA 0.200 4.540 4.340 -0.000 0.000 0.232 390 L C 1.091 177.979 176.870 0.029 0.000 1.169 390 L CA 1.002 55.810 54.840 -0.052 0.000 0.951 390 L CB -1.131 40.949 42.059 0.036 0.000 1.181 390 L HN 0.224 nan 8.230 nan 0.000 0.460 391 K N -0.403 120.028 120.400 0.052 0.000 3.125 391 K HA -0.281 4.039 4.320 -0.000 0.000 0.268 391 K C -0.058 176.627 176.600 0.142 0.000 1.078 391 K CA 1.337 57.664 56.287 0.068 0.000 0.775 391 K CB -3.127 29.385 32.500 0.020 0.000 1.253 391 K HN 0.288 nan 8.250 nan 0.000 0.486 392 F N 0.762 120.730 119.950 0.030 0.000 2.375 392 F HA 0.560 5.087 4.527 0.000 0.000 0.361 392 F C -2.363 173.460 175.800 0.039 0.000 1.117 392 F CA -2.706 55.317 58.000 0.038 0.000 1.037 392 F CB 2.154 41.188 39.000 0.055 0.000 1.192 392 F HN 0.060 nan 8.300 nan 0.000 0.452 393 P HA 0.205 nan 4.420 nan 0.000 0.268 393 P C -0.995 176.085 177.300 -0.367 0.000 1.204 393 P CA 0.046 62.949 63.100 -0.329 0.000 0.768 393 P CB 0.883 32.402 31.700 -0.302 0.000 0.842 394 T N -1.228 113.263 114.554 -0.104 0.000 2.906 394 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 394 T C -0.320 174.376 174.700 -0.006 0.000 1.061 394 T CA -0.795 61.294 62.100 -0.018 0.000 1.000 394 T CB 0.632 69.555 68.868 0.091 0.000 1.103 394 T HN 0.082 nan 8.240 nan 0.000 0.486 395 T N 2.850 117.408 114.554 0.007 0.000 2.853 395 T HA 0.145 4.495 4.350 -0.000 0.000 0.298 395 T C 0.340 175.061 174.700 0.035 0.000 0.978 395 T CA -0.063 62.046 62.100 0.015 0.000 1.152 395 T CB 0.449 69.328 68.868 0.018 0.000 0.914 395 T HN 0.715 nan 8.240 nan 0.000 0.539 396 Q N 1.905 121.725 119.800 0.033 0.000 2.274 396 Q HA 0.303 4.643 4.340 -0.000 0.000 0.280 396 Q C 1.356 177.390 176.000 0.057 0.000 1.047 396 Q CA 0.923 56.753 55.803 0.045 0.000 0.907 396 Q CB -0.079 28.682 28.738 0.038 0.000 1.171 396 Q HN 1.023 nan 8.270 nan 0.000 0.381 397 G N 2.662 111.508 108.800 0.077 0.000 2.189 397 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.267 397 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.267 397 G C 0.741 175.709 174.900 0.113 0.000 0.975 397 G CA 0.649 45.811 45.100 0.103 0.000 0.644 397 G HN 0.884 nan 8.290 nan 0.000 0.537 398 A N 0.280 123.152 122.820 0.087 0.000 1.897 398 A HA 0.478 4.798 4.320 -0.000 0.000 0.215 398 A C 2.842 180.481 177.584 0.092 0.000 1.181 398 A CA 2.579 54.665 52.037 0.082 0.000 0.620 398 A CB -0.882 18.155 19.000 0.061 0.000 0.821 398 A HN 1.740 nan 8.150 nan 0.000 0.443 399 A N -0.586 122.285 122.820 0.085 0.000 1.858 399 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 399 A C 2.161 179.794 177.584 0.081 0.000 1.190 399 A CA 2.076 54.155 52.037 0.069 0.000 0.617 399 A CB -0.499 18.532 19.000 0.053 0.000 0.827 399 A HN 0.415 nan 8.150 nan 0.000 0.443 400 M N -0.916 118.755 119.600 0.117 0.000 2.229 400 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 400 M C 2.200 178.720 176.300 0.368 0.000 1.063 400 M CA 1.773 57.169 55.300 0.161 0.000 1.114 400 M CB -1.298 31.449 32.600 0.245 0.000 1.387 400 M HN 0.637 nan 8.290 nan 0.000 0.420 401 Q N 0.819 120.810 119.800 0.318 0.000 2.061 401 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 401 Q C 2.048 178.194 176.000 0.244 0.000 0.984 401 Q CA 2.615 58.592 55.803 0.291 0.000 0.846 401 Q CB -0.406 28.430 28.738 0.162 0.000 0.902 401 Q HN 0.452 nan 8.270 nan 0.000 0.421 402 A N 0.198 123.112 122.820 0.158 0.000 1.933 402 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 402 A C 2.272 179.919 177.584 0.106 0.000 1.175 402 A CA 1.800 53.902 52.037 0.109 0.000 0.628 402 A CB -1.144 17.890 19.000 0.058 0.000 0.814 402 A HN 0.547 nan 8.150 nan 0.000 0.444 403 A N -1.237 121.641 122.820 0.098 0.000 1.855 403 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 403 A C 2.073 179.771 177.584 0.191 0.000 1.191 403 A CA 1.333 53.400 52.037 0.050 0.000 0.613 403 A CB -0.887 18.111 19.000 -0.003 0.000 0.829 403 A HN 0.727 nan 8.150 nan 0.000 0.442 404 W N 0.791 122.209 121.300 0.198 0.000 2.342 404 W HA -0.138 4.522 4.660 0.000 0.000 0.297 404 W C 1.632 178.243 176.519 0.153 0.000 1.213 404 W CA 1.810 59.284 57.345 0.214 0.000 1.251 404 W CB -0.726 28.809 29.460 0.125 0.000 1.136 404 W HN 0.426 nan 8.180 nan 0.000 0.526 405 D N -2.079 118.517 120.400 0.327 0.000 2.144 405 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 405 D C 2.017 178.402 176.300 0.143 0.000 0.984 405 D CA 1.357 55.472 54.000 0.192 0.000 0.834 405 D CB -0.701 40.183 40.800 0.140 0.000 0.955 405 D HN 0.295 nan 8.370 nan 0.000 0.465 406 H N -0.823 118.243 119.070 -0.006 0.000 2.389 406 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 406 H C 1.642 176.895 175.328 -0.125 0.000 1.081 406 H CA 1.102 57.072 56.048 -0.131 0.000 1.345 406 H CB 0.111 29.700 29.762 -0.289 0.000 1.393 406 H HN 0.180 nan 8.280 nan 0.000 0.520 407 Y N 0.341 120.651 120.300 0.017 0.000 2.314 407 Y HA -0.132 4.418 4.550 -0.000 0.000 0.293 407 Y C 2.994 178.872 175.900 -0.037 0.000 1.129 407 Y CA 1.071 59.148 58.100 -0.038 0.000 1.201 407 Y CB -0.165 38.327 38.460 0.054 0.000 0.999 407 Y HN -0.009 nan 8.280 nan 0.000 0.541 408 R N -1.440 119.157 120.500 0.161 0.000 2.200 408 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 408 R C 2.284 178.595 176.300 0.017 0.000 1.033 408 R CA 0.809 56.963 56.100 0.090 0.000 1.000 408 R CB -0.879 29.483 30.300 0.102 0.000 0.906 408 R HN 0.264 nan 8.270 nan 0.000 0.462 409 S N 0.424 116.108 115.700 -0.027 0.000 2.428 409 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 409 S C 1.784 176.321 174.600 -0.105 0.000 1.014 409 S CA 1.290 59.454 58.200 -0.060 0.000 0.957 409 S CB 0.052 63.215 63.200 -0.061 0.000 0.784 409 S HN 0.781 nan 8.310 nan 0.000 0.499 410 E N 0.702 120.800 120.200 -0.170 0.000 2.499 410 E HA 0.553 4.903 4.350 -0.000 0.000 0.207 410 E C 0.319 176.876 176.600 -0.073 0.000 1.034 410 E CA 0.085 56.390 56.400 -0.158 0.000 1.098 410 E CB -0.425 29.097 29.700 -0.296 0.000 1.148 410 E HN 0.601 nan 8.360 nan 0.000 0.447 411 R N 0.000 120.479 120.500 -0.036 0.000 2.786 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 411 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 411 R CB 0.000 30.308 30.300 0.014 0.000 0.687 411 R HN 0.000 nan 8.270 nan 0.000 0.535