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 3e0v_1_D DATA FIRST_RESID -2 DATA SEQUENCE SHMSQLAHNL TLSIFDPVAN YRAARIICTI GPSTQSVEAL KGLIQSGMSV DATA SEQUENCE ARMNFSHGSH EYHQTTINNV RQAAAELGVN IAIALDTKGP EIRTGQFVGG DATA SEQUENCE DAVMERGATC YVTTDPAFAD KGTKDKFYID YQNLSKVVRP GNYIYIDDGI DATA SEQUENCE LILQVQSHED EQTLECTVTN SHTISDRRGV NLPGCDVDLP AVSAKDRVDL DATA SEQUENCE QFGVEQGVDM IFASFIRSAE QVGDVRKALG PKGRDIMIIC KIENHQGVQN DATA SEQUENCE IDSIIEESDG IMVARGDLGV EIPAEKVVVA QKILISKCNV AGKPVICATQ DATA SEQUENCE MLESMTYNPR PTRAEVSDVA NAVFNGADCV MLSGETAKGK YPNEVVQYMA DATA SEQUENCE RICLEAQSAL NEYVFFNSIK KLQHIPMSAD EAVCSSAVNS VYETKAKAMV DATA SEQUENCE VLSNTGRSAR LVAKYRPNCP IVCVTTRLQT CRQLNITQGV ESVFFDADKL DATA SEQUENCE GHDWGKEHRV AAGVEFAKSK GYVQTGDYCV VIHADXXXXX XANQTRILLV DATA SEQUENCE E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.652 174.600 0.087 0.000 1.055 -2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 -2 S CB 0.000 63.224 63.200 0.039 0.000 0.593 -1 H N 4.258 123.334 119.070 0.010 0.000 2.530 -1 H HA 0.331 4.887 4.556 0.000 0.000 0.246 -1 H C 0.589 175.930 175.328 0.022 0.000 1.346 -1 H CA -0.582 55.477 56.048 0.018 0.000 1.424 -1 H CB 0.173 29.938 29.762 0.005 0.000 1.445 -1 H HN 0.722 nan 8.280 nan 0.000 0.511 0 M N 0.708 120.345 119.600 0.061 0.000 2.556 0 M HA 0.205 4.685 4.480 0.000 0.000 0.259 0 M C 0.346 176.699 176.300 0.088 0.000 1.175 0 M CA 0.237 55.594 55.300 0.094 0.000 1.202 0 M CB -0.180 32.449 32.600 0.048 0.000 1.298 0 M HN 0.239 nan 8.290 nan 0.000 0.492 1 S N -0.706 114.991 115.700 -0.005 0.000 2.697 1 S HA 0.342 4.812 4.470 0.000 0.000 0.289 1 S C 0.364 174.952 174.600 -0.021 0.000 1.149 1 S CA -0.375 57.831 58.200 0.010 0.000 0.850 1 S CB 1.951 65.153 63.200 0.003 0.000 1.151 1 S HN 0.387 nan 8.310 nan 0.000 0.491 2 Q N 0.662 120.482 119.800 0.033 0.000 2.156 2 Q HA -0.155 4.185 4.340 0.000 0.000 0.211 2 Q C 1.723 177.733 176.000 0.018 0.000 0.995 2 Q CA 2.436 58.280 55.803 0.069 0.000 0.877 2 Q CB -0.647 28.123 28.738 0.054 0.000 0.920 2 Q HN 0.687 nan 8.270 nan 0.000 0.416 3 L N -0.238 120.968 121.223 -0.028 0.000 2.013 3 L HA -0.249 4.091 4.340 0.000 0.000 0.212 3 L C 2.255 179.081 176.870 -0.073 0.000 1.073 3 L CA 2.168 56.977 54.840 -0.051 0.000 0.753 3 L CB -0.937 41.094 42.059 -0.047 0.000 0.890 3 L HN 0.376 nan 8.230 nan 0.000 0.432 4 A N -1.442 121.309 122.820 -0.114 0.000 1.865 4 A HA -0.341 3.979 4.320 0.000 0.000 0.217 4 A C 2.248 179.713 177.584 -0.200 0.000 1.191 4 A CA 2.007 53.932 52.037 -0.187 0.000 0.623 4 A CB -1.071 17.744 19.000 -0.307 0.000 0.826 4 A HN 0.652 nan 8.150 nan 0.000 0.444 5 H N 0.489 119.352 119.070 -0.346 0.000 2.387 5 H HA -0.124 4.432 4.556 0.000 0.000 0.299 5 H C 1.785 177.113 175.328 0.001 0.000 1.099 5 H CA 2.095 58.085 56.048 -0.097 0.000 1.315 5 H CB -0.271 29.523 29.762 0.053 0.000 1.380 5 H HN 0.451 nan 8.280 nan 0.000 0.513 6 N N -0.015 118.594 118.700 -0.152 0.000 2.223 6 N HA -0.093 4.647 4.740 0.000 0.000 0.185 6 N C 1.845 177.266 175.510 -0.148 0.000 1.016 6 N CA 1.138 54.075 53.050 -0.188 0.000 0.863 6 N CB -0.222 38.196 38.487 -0.115 0.000 0.983 6 N HN 0.420 nan 8.380 nan 0.000 0.429 7 L N -0.047 121.117 121.223 -0.098 0.000 2.275 7 L HA -0.063 4.277 4.340 0.000 0.000 0.215 7 L C 2.062 178.905 176.870 -0.044 0.000 1.119 7 L CA 1.383 56.188 54.840 -0.058 0.000 0.790 7 L CB -0.908 41.129 42.059 -0.035 0.000 0.919 7 L HN 0.345 nan 8.230 nan 0.000 0.443 8 T N -2.758 111.764 114.554 -0.053 0.000 3.044 8 T HA 0.121 4.471 4.350 0.000 0.000 0.255 8 T C 0.879 175.550 174.700 -0.047 0.000 1.073 8 T CA -0.205 61.886 62.100 -0.015 0.000 1.125 8 T CB -0.295 68.607 68.868 0.058 0.000 0.908 8 T HN 0.038 nan 8.240 nan 0.000 0.480 9 L N 2.496 123.639 121.223 -0.134 0.000 2.499 9 L HA 0.323 4.663 4.340 0.000 0.000 0.273 9 L C 0.406 177.227 176.870 -0.082 0.000 1.195 9 L CA -0.172 54.592 54.840 -0.127 0.000 0.882 9 L CB 0.724 42.662 42.059 -0.202 0.000 1.133 9 L HN 0.196 nan 8.230 nan 0.000 0.483 10 S N 2.825 118.489 115.700 -0.059 0.000 2.561 10 S HA 0.369 4.839 4.470 0.000 0.000 0.303 10 S C 0.865 175.363 174.600 -0.170 0.000 1.110 10 S CA -0.897 57.252 58.200 -0.084 0.000 1.034 10 S CB 1.112 64.340 63.200 0.046 0.000 1.010 10 S HN 0.538 nan 8.310 nan 0.000 0.482 11 I N 1.774 122.104 120.570 -0.400 0.000 2.700 11 I HA 0.006 4.176 4.170 0.000 0.000 0.261 11 I C 0.765 176.677 176.117 -0.342 0.000 1.219 11 I CA 1.469 62.519 61.300 -0.416 0.000 1.463 11 I CB -0.409 37.274 38.000 -0.529 0.000 1.092 11 I HN 0.501 nan 8.210 nan 0.000 0.452 12 F N 1.198 121.154 119.950 0.009 0.000 2.710 12 F HA 0.167 4.694 4.527 0.000 0.000 0.298 12 F C 0.906 176.712 175.800 0.010 0.000 1.137 12 F CA -0.370 57.635 58.000 0.008 0.000 1.444 12 F CB -0.923 38.081 39.000 0.006 0.000 1.111 12 F HN 0.031 nan 8.300 nan 0.000 0.580 13 D N 1.817 122.294 120.400 0.129 0.000 2.382 13 D HA 0.125 4.765 4.640 0.000 0.000 0.245 13 D C -2.008 174.332 176.300 0.065 0.000 1.120 13 D CA -1.292 52.762 54.000 0.090 0.000 0.890 13 D CB 0.240 41.078 40.800 0.064 0.000 1.201 13 D HN -0.052 nan 8.370 nan 0.000 0.433 14 P HA -0.052 nan 4.420 nan 0.000 0.261 14 P C -0.516 176.806 177.300 0.037 0.000 1.173 14 P CA 0.017 63.145 63.100 0.046 0.000 0.760 14 P CB 0.405 32.132 31.700 0.045 0.000 0.783 15 V N 3.368 123.297 119.914 0.025 0.000 2.387 15 V HA 0.214 4.334 4.120 0.000 0.000 0.260 15 V C 0.956 177.058 176.094 0.012 0.000 1.054 15 V CA -0.679 61.626 62.300 0.009 0.000 0.967 15 V CB -0.180 31.639 31.823 -0.008 0.000 1.036 15 V HN 0.732 nan 8.190 nan 0.000 0.481 16 A N 4.887 127.716 122.820 0.015 0.000 2.532 16 A HA -0.011 4.309 4.320 0.000 0.000 0.269 16 A C 0.566 178.152 177.584 0.004 0.000 1.079 16 A CA 0.308 52.364 52.037 0.031 0.000 0.800 16 A CB -0.637 18.381 19.000 0.029 0.000 1.000 16 A HN 0.816 nan 8.150 nan 0.000 0.522 17 N N 1.933 120.682 118.700 0.083 0.000 2.458 17 N HA 0.476 5.216 4.740 0.000 0.000 0.270 17 N C -0.873 174.798 175.510 0.268 0.000 1.102 17 N CA 0.499 53.615 53.050 0.110 0.000 0.967 17 N CB 0.239 38.796 38.487 0.116 0.000 1.078 17 N HN 0.905 nan 8.380 nan 0.000 0.471 18 Y N 0.648 120.985 120.300 0.062 0.000 2.231 18 Y HA -0.065 4.485 4.550 0.000 0.000 0.283 18 Y C -1.270 174.632 175.900 0.002 0.000 1.827 18 Y CA -0.696 57.433 58.100 0.048 0.000 1.734 18 Y CB -1.121 37.296 38.460 -0.072 0.000 1.512 18 Y HN 0.563 nan 8.280 nan 0.000 0.305 19 R N 3.862 124.308 120.500 -0.089 0.000 2.370 19 R HA 0.721 5.061 4.340 0.000 0.000 0.309 19 R C 0.769 177.008 176.300 -0.102 0.000 1.059 19 R CA 0.621 56.628 56.100 -0.156 0.000 0.981 19 R CB 1.270 31.535 30.300 -0.058 0.000 0.972 19 R HN 0.899 nan 8.270 nan 0.000 0.437 20 A N 4.929 127.635 122.820 -0.190 0.000 1.874 20 A HA 0.123 4.443 4.320 0.000 0.000 0.214 20 A C 1.037 178.613 177.584 -0.012 0.000 1.189 20 A CA 0.870 52.881 52.037 -0.044 0.000 0.615 20 A CB -0.415 18.543 19.000 -0.071 0.000 0.830 20 A HN 0.873 nan 8.150 nan 0.000 0.443 21 A N 0.225 123.011 122.820 -0.056 0.000 2.448 21 A HA 0.468 4.788 4.320 0.000 0.000 0.239 21 A C 0.348 177.933 177.584 0.002 0.000 1.080 21 A CA -0.020 51.996 52.037 -0.034 0.000 0.779 21 A CB 0.130 19.093 19.000 -0.061 0.000 1.026 21 A HN 0.417 nan 8.150 nan 0.000 0.499 22 R N 0.139 120.649 120.500 0.017 0.000 2.711 22 R HA 0.597 4.937 4.340 0.000 0.000 0.284 22 R C -1.163 175.162 176.300 0.041 0.000 0.968 22 R CA -0.505 55.618 56.100 0.038 0.000 0.924 22 R CB 1.407 31.738 30.300 0.051 0.000 1.162 22 R HN 0.678 nan 8.270 nan 0.000 0.465 23 I N 3.315 123.916 120.570 0.052 0.000 2.377 23 I HA 0.419 4.589 4.170 0.000 0.000 0.293 23 I C 0.127 176.290 176.117 0.077 0.000 0.987 23 I CA -0.599 60.735 61.300 0.058 0.000 1.185 23 I CB 1.500 39.532 38.000 0.053 0.000 1.341 23 I HN 0.299 nan 8.210 nan 0.000 0.455 24 I N 5.288 125.914 120.570 0.093 0.000 2.354 24 I HA 0.364 4.534 4.170 0.000 0.000 0.292 24 I C -0.587 175.597 176.117 0.112 0.000 0.989 24 I CA -0.397 60.977 61.300 0.123 0.000 1.188 24 I CB 1.392 39.511 38.000 0.198 0.000 1.342 24 I HN 0.532 nan 8.210 nan 0.000 0.457 25 C N 3.608 122.968 119.300 0.101 0.000 2.376 25 C HA 0.487 4.947 4.460 0.000 0.000 0.335 25 C C 0.593 175.649 174.990 0.110 0.000 1.229 25 C CA -0.491 58.586 59.018 0.099 0.000 1.867 25 C CB 1.325 29.116 27.740 0.085 0.000 2.319 25 C HN 0.666 nan 8.230 nan 0.000 0.515 26 T N 4.674 119.300 114.554 0.120 0.000 2.738 26 T HA 0.309 4.659 4.350 0.000 0.000 0.298 26 T C 0.363 175.145 174.700 0.136 0.000 0.962 26 T CA -0.185 61.998 62.100 0.138 0.000 0.972 26 T CB -0.028 68.930 68.868 0.150 0.000 0.928 26 T HN 0.344 nan 8.240 nan 0.000 0.474 27 I N 3.178 123.837 120.570 0.147 0.000 2.754 27 I HA 0.491 4.661 4.170 0.000 0.000 0.285 27 I C 1.114 177.347 176.117 0.192 0.000 1.166 27 I CA 0.338 61.726 61.300 0.146 0.000 1.417 27 I CB 0.256 38.339 38.000 0.138 0.000 1.382 27 I HN 0.808 nan 8.210 nan 0.000 0.588 28 G N 5.481 114.383 108.800 0.171 0.000 2.650 28 G HA2 0.415 4.375 3.960 0.000 0.000 0.310 28 G HA3 0.415 4.375 3.960 0.000 0.000 0.310 28 G C -2.606 172.398 174.900 0.173 0.000 1.270 28 G CA -0.337 44.887 45.100 0.206 0.000 0.810 28 G HN 0.264 nan 8.290 nan 0.000 0.493 29 P HA -0.114 nan 4.420 nan 0.000 0.216 29 P C 1.822 179.158 177.300 0.061 0.000 1.154 29 P CA 2.497 65.663 63.100 0.110 0.000 0.865 29 P CB 0.112 31.849 31.700 0.063 0.000 0.789 30 S N -3.035 112.695 115.700 0.050 0.000 2.634 30 S HA 0.104 4.574 4.470 0.000 0.000 0.221 30 S C 0.866 175.486 174.600 0.033 0.000 0.952 30 S CA 0.641 58.859 58.200 0.030 0.000 0.930 30 S CB -1.088 62.122 63.200 0.017 0.000 0.780 30 S HN 0.230 nan 8.310 nan 0.000 0.498 31 T N -3.004 111.576 114.554 0.043 0.000 3.253 31 T HA 0.300 4.650 4.350 0.000 0.000 0.299 31 T C 1.032 175.747 174.700 0.026 0.000 0.927 31 T CA -0.338 61.786 62.100 0.039 0.000 0.926 31 T CB -0.126 68.775 68.868 0.056 0.000 1.183 31 T HN 0.261 nan 8.240 nan 0.000 0.557 32 Q N 2.217 122.022 119.800 0.008 0.000 2.245 32 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 32 Q C 0.725 176.700 176.000 -0.042 0.000 0.955 32 Q CA 0.548 56.328 55.803 -0.037 0.000 0.870 32 Q CB 0.109 28.779 28.738 -0.113 0.000 0.945 32 Q HN 0.693 nan 8.270 nan 0.000 0.461 33 S N -0.029 115.656 115.700 -0.026 0.000 2.537 33 S HA 0.010 4.480 4.470 0.000 0.000 0.286 33 S C 1.496 176.088 174.600 -0.013 0.000 1.299 33 S CA 0.001 58.188 58.200 -0.022 0.000 1.067 33 S CB 1.218 64.410 63.200 -0.014 0.000 0.864 33 S HN 0.265 nan 8.310 nan 0.000 0.494 34 V N 0.372 120.277 119.914 -0.015 0.000 2.317 34 V HA -0.259 3.861 4.120 0.000 0.000 0.251 34 V C 2.339 178.432 176.094 -0.002 0.000 1.065 34 V CA 2.376 64.671 62.300 -0.009 0.000 1.049 34 V CB -1.500 30.317 31.823 -0.010 0.000 0.651 34 V HN 0.943 nan 8.190 nan 0.000 0.450 35 E N 1.559 121.758 120.200 -0.002 0.000 2.097 35 E HA -0.179 4.171 4.350 0.000 0.000 0.196 35 E C 2.104 178.708 176.600 0.007 0.000 1.000 35 E CA 2.172 58.574 56.400 0.002 0.000 0.804 35 E CB -0.743 28.957 29.700 0.000 0.000 0.740 35 E HN 0.752 nan 8.360 nan 0.000 0.454 36 A N -0.193 122.632 122.820 0.008 0.000 1.930 36 A HA -0.008 4.312 4.320 0.000 0.000 0.215 36 A C 2.232 179.829 177.584 0.021 0.000 1.176 36 A CA 0.946 52.992 52.037 0.015 0.000 0.632 36 A CB -0.506 18.502 19.000 0.015 0.000 0.819 36 A HN 0.311 nan 8.150 nan 0.000 0.445 37 L N -0.405 120.828 121.223 0.016 0.000 2.093 37 L HA -0.170 4.170 4.340 0.000 0.000 0.208 37 L C 2.516 179.398 176.870 0.021 0.000 1.085 37 L CA 1.338 56.191 54.840 0.020 0.000 0.755 37 L CB -0.309 41.758 42.059 0.013 0.000 0.904 37 L HN 0.311 nan 8.230 nan 0.000 0.435 38 K N -0.145 120.264 120.400 0.016 0.000 2.057 38 K HA -0.122 4.198 4.320 0.000 0.000 0.207 38 K C 2.123 178.737 176.600 0.023 0.000 1.049 38 K CA 1.416 57.714 56.287 0.017 0.000 0.931 38 K CB -0.494 32.014 32.500 0.012 0.000 0.714 38 K HN 0.418 nan 8.250 nan 0.000 0.440 39 G N 1.308 110.122 108.800 0.025 0.000 2.408 39 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 39 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 39 G C 1.460 176.382 174.900 0.038 0.000 1.150 39 G CA 0.343 45.462 45.100 0.031 0.000 0.776 39 G HN 0.043 nan 8.290 nan 0.000 0.542 40 L N 0.613 121.860 121.223 0.039 0.000 1.994 40 L HA 0.070 4.410 4.340 0.000 0.000 0.208 40 L C 2.846 179.743 176.870 0.044 0.000 1.071 40 L CA 1.192 56.059 54.840 0.046 0.000 0.745 40 L CB -0.557 41.530 42.059 0.047 0.000 0.892 40 L HN 0.212 nan 8.230 nan 0.000 0.431 41 I N -1.224 119.369 120.570 0.038 0.000 2.091 41 I HA -0.396 3.774 4.170 0.000 0.000 0.239 41 I C 2.535 178.676 176.117 0.040 0.000 1.061 41 I CA 1.492 62.815 61.300 0.038 0.000 1.317 41 I CB -0.337 37.681 38.000 0.031 0.000 1.031 41 I HN 0.311 nan 8.210 nan 0.000 0.401 42 Q N 0.322 120.143 119.800 0.035 0.000 2.248 42 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 42 Q C 2.215 178.236 176.000 0.036 0.000 0.984 42 Q CA 1.787 57.611 55.803 0.034 0.000 0.875 42 Q CB -0.066 28.689 28.738 0.029 0.000 0.910 42 Q HN 0.351 nan 8.270 nan 0.000 0.433 43 S N -2.247 113.477 115.700 0.040 0.000 2.446 43 S HA 0.173 4.643 4.470 0.000 0.000 0.225 43 S C 1.001 175.627 174.600 0.043 0.000 1.016 43 S CA 0.859 59.084 58.200 0.043 0.000 0.943 43 S CB 0.418 63.649 63.200 0.052 0.000 0.786 43 S HN 0.626 nan 8.310 nan 0.000 0.508 44 G N 0.664 109.491 108.800 0.046 0.000 2.731 44 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 44 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 44 G C -0.092 174.840 174.900 0.052 0.000 0.989 44 G CA -0.445 44.683 45.100 0.048 0.000 0.871 44 G HN 0.332 nan 8.290 nan 0.000 0.591 45 M N 1.175 120.807 119.600 0.053 0.000 2.217 45 M HA 0.601 5.081 4.480 0.000 0.000 0.354 45 M C 0.634 176.965 176.300 0.053 0.000 1.225 45 M CA 0.301 55.634 55.300 0.055 0.000 1.137 45 M CB 1.380 34.013 32.600 0.054 0.000 1.576 45 M HN -0.052 nan 8.290 nan 0.000 0.461 46 S N 2.931 118.664 115.700 0.056 0.000 2.575 46 S HA 0.252 4.722 4.470 0.000 0.000 0.230 46 S C -0.314 174.315 174.600 0.048 0.000 1.062 46 S CA -0.238 57.994 58.200 0.053 0.000 0.913 46 S CB 0.750 63.986 63.200 0.060 0.000 0.837 46 S HN 0.639 nan 8.310 nan 0.000 0.487 47 V N 2.030 121.978 119.914 0.057 0.000 2.525 47 V HA 0.723 4.843 4.120 0.000 0.000 0.299 47 V C -0.642 175.476 176.094 0.041 0.000 1.034 47 V CA -1.016 61.312 62.300 0.047 0.000 0.863 47 V CB 1.300 33.174 31.823 0.084 0.000 0.999 47 V HN 0.262 nan 8.190 nan 0.000 0.423 48 A N 5.150 127.977 122.820 0.012 0.000 2.294 48 A HA 0.632 4.952 4.320 0.000 0.000 0.316 48 A C 0.216 177.791 177.584 -0.015 0.000 1.359 48 A CA -0.450 51.599 52.037 0.021 0.000 0.956 48 A CB 0.075 19.091 19.000 0.026 0.000 1.155 48 A HN 0.902 nan 8.150 nan 0.000 0.544 49 R N 3.594 124.100 120.500 0.010 0.000 2.234 49 R HA 0.533 4.873 4.340 0.000 0.000 0.324 49 R C -0.845 175.501 176.300 0.076 0.000 1.054 49 R CA -0.170 55.909 56.100 -0.036 0.000 0.912 49 R CB 0.365 30.704 30.300 0.065 0.000 1.030 49 R HN 0.680 nan 8.270 nan 0.000 0.455 50 M N 4.297 123.943 119.600 0.078 0.000 2.088 50 M HA 0.187 4.667 4.480 0.000 0.000 0.346 50 M C -0.184 176.297 176.300 0.301 0.000 1.111 50 M CA -0.344 55.123 55.300 0.278 0.000 1.017 50 M CB 1.517 34.361 32.600 0.407 0.000 1.568 50 M HN 0.580 nan 8.290 nan 0.000 0.445 51 N N 2.943 121.859 118.700 0.361 0.000 2.469 51 N HA 0.130 4.870 4.740 0.000 0.000 0.239 51 N C -0.450 175.276 175.510 0.361 0.000 1.053 51 N CA -0.125 53.113 53.050 0.313 0.000 0.937 51 N CB 0.542 39.191 38.487 0.271 0.000 1.163 51 N HN 0.560 nan 8.380 nan 0.000 0.509 52 F N 1.732 121.659 119.950 -0.037 0.000 2.811 52 F HA 0.098 4.625 4.527 0.000 0.000 0.301 52 F C 2.098 177.879 175.800 -0.032 0.000 1.151 52 F CA 0.053 58.002 58.000 -0.084 0.000 1.412 52 F CB -0.017 38.909 39.000 -0.122 0.000 1.113 52 F HN 0.469 nan 8.300 nan 0.000 0.579 53 S N -1.449 114.268 115.700 0.028 0.000 2.507 53 S HA -0.071 4.399 4.470 0.000 0.000 0.235 53 S C 0.292 174.618 174.600 -0.456 0.000 0.988 53 S CA 0.775 58.836 58.200 -0.231 0.000 0.944 53 S CB -0.409 62.575 63.200 -0.361 0.000 0.762 53 S HN 0.277 nan 8.310 nan 0.000 0.526 54 H N -0.391 118.726 119.070 0.079 0.000 2.851 54 H HA 0.527 5.083 4.556 0.000 0.000 0.372 54 H C 0.440 175.711 175.328 -0.096 0.000 1.158 54 H CA -0.243 55.788 56.048 -0.028 0.000 1.159 54 H CB 1.162 30.883 29.762 -0.070 0.000 1.757 54 H HN 0.255 nan 8.280 nan 0.000 0.546 55 G N 1.489 110.219 108.800 -0.116 0.000 2.850 55 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 55 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 55 G C 0.095 174.864 174.900 -0.218 0.000 1.164 55 G CA -0.167 44.718 45.100 -0.358 0.000 0.826 55 G HN 0.860 nan 8.290 nan 0.000 0.586 56 S N 1.305 116.894 115.700 -0.185 0.000 2.580 56 S HA 0.186 4.656 4.470 0.000 0.000 0.261 56 S C 1.237 175.771 174.600 -0.109 0.000 1.366 56 S CA 0.728 58.834 58.200 -0.156 0.000 0.996 56 S CB 0.631 63.767 63.200 -0.107 0.000 0.902 56 S HN 0.768 nan 8.310 nan 0.000 0.566 57 H N 0.620 119.528 119.070 -0.270 0.000 2.352 57 H HA -0.117 4.439 4.556 0.000 0.000 0.299 57 H C 2.217 177.396 175.328 -0.249 0.000 1.097 57 H CA 1.800 57.541 56.048 -0.513 0.000 1.311 57 H CB -0.007 29.307 29.762 -0.746 0.000 1.377 57 H HN 0.747 nan 8.280 nan 0.000 0.504 58 E N 0.193 120.402 120.200 0.015 0.000 2.097 58 E HA -0.262 4.088 4.350 0.000 0.000 0.196 58 E C 1.895 178.514 176.600 0.031 0.000 1.000 58 E CA 1.297 57.724 56.400 0.044 0.000 0.804 58 E CB -0.219 29.498 29.700 0.028 0.000 0.740 58 E HN 0.518 nan 8.360 nan 0.000 0.454 59 Y N 1.159 121.367 120.300 -0.154 0.000 2.081 59 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 59 Y C 2.308 178.075 175.900 -0.223 0.000 1.163 59 Y CA 2.031 59.982 58.100 -0.249 0.000 1.135 59 Y CB -0.087 38.114 38.460 -0.432 0.000 0.970 59 Y HN 0.169 nan 8.280 nan 0.000 0.498 60 H N -1.169 117.984 119.070 0.138 0.000 2.470 60 H HA -0.090 4.466 4.556 0.000 0.000 0.289 60 H C 2.068 177.540 175.328 0.240 0.000 1.033 60 H CA 1.279 57.440 56.048 0.187 0.000 1.331 60 H CB -0.203 29.684 29.762 0.208 0.000 1.414 60 H HN 0.390 nan 8.280 nan 0.000 0.545 61 Q N 1.190 121.210 119.800 0.367 0.000 2.061 61 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 61 Q C 2.085 178.162 176.000 0.129 0.000 0.984 61 Q CA 2.390 58.389 55.803 0.328 0.000 0.846 61 Q CB -0.392 28.520 28.738 0.291 0.000 0.902 61 Q HN 0.302 nan 8.270 nan 0.000 0.421 62 T N -0.061 114.506 114.554 0.022 0.000 2.665 62 T HA -0.195 4.155 4.350 0.000 0.000 0.268 62 T C 1.765 176.417 174.700 -0.081 0.000 1.035 62 T CA 1.963 64.018 62.100 -0.074 0.000 1.151 62 T CB -0.843 67.908 68.868 -0.196 0.000 0.862 62 T HN 0.450 nan 8.240 nan 0.000 0.438 63 T N 2.310 116.806 114.554 -0.097 0.000 2.607 63 T HA -0.074 4.276 4.350 0.000 0.000 0.267 63 T C 2.001 176.723 174.700 0.036 0.000 1.049 63 T CA 1.339 63.422 62.100 -0.029 0.000 1.162 63 T CB -0.588 68.331 68.868 0.086 0.000 0.863 63 T HN 0.322 nan 8.240 nan 0.000 0.424 64 I N 1.514 122.137 120.570 0.089 0.000 2.163 64 I HA -0.235 3.935 4.170 0.000 0.000 0.243 64 I C 2.451 178.580 176.117 0.020 0.000 1.085 64 I CA 1.155 62.492 61.300 0.060 0.000 1.347 64 I CB -0.464 37.581 38.000 0.074 0.000 1.044 64 I HN 0.173 nan 8.210 nan 0.000 0.408 65 N N 0.955 119.666 118.700 0.018 0.000 2.149 65 N HA -0.160 4.580 4.740 0.000 0.000 0.188 65 N C 1.553 177.057 175.510 -0.010 0.000 1.019 65 N CA 1.325 54.375 53.050 0.000 0.000 0.857 65 N CB -0.489 37.999 38.487 0.002 0.000 0.997 65 N HN 0.364 nan 8.380 nan 0.000 0.426 66 N N -0.028 118.664 118.700 -0.014 0.000 2.197 66 N HA 0.002 4.742 4.740 0.000 0.000 0.184 66 N C 1.866 177.370 175.510 -0.010 0.000 1.030 66 N CA 0.361 53.401 53.050 -0.018 0.000 0.851 66 N CB -0.679 37.789 38.487 -0.031 0.000 1.003 66 N HN -0.075 nan 8.380 nan 0.000 0.430 67 V N 1.403 121.315 119.914 -0.003 0.000 2.277 67 V HA -0.308 3.812 4.120 0.000 0.000 0.253 67 V C 2.446 178.536 176.094 -0.007 0.000 1.067 67 V CA 1.806 64.107 62.300 0.002 0.000 1.047 67 V CB -0.390 31.439 31.823 0.010 0.000 0.649 67 V HN 0.215 nan 8.190 nan 0.000 0.447 68 R N -0.669 119.823 120.500 -0.013 0.000 2.062 68 R HA -0.147 4.193 4.340 0.000 0.000 0.231 68 R C 2.494 178.780 176.300 -0.024 0.000 1.136 68 R CA 1.798 57.884 56.100 -0.024 0.000 0.948 68 R CB -0.481 29.802 30.300 -0.028 0.000 0.845 68 R HN 0.610 nan 8.270 nan 0.000 0.430 69 Q N -0.500 119.288 119.800 -0.019 0.000 2.079 69 Q HA -0.123 4.218 4.340 0.000 0.000 0.200 69 Q C 1.885 177.877 176.000 -0.014 0.000 0.974 69 Q CA 1.610 57.402 55.803 -0.018 0.000 0.840 69 Q CB -0.064 28.664 28.738 -0.015 0.000 0.898 69 Q HN 0.402 nan 8.270 nan 0.000 0.430 70 A N 0.957 123.771 122.820 -0.010 0.000 1.883 70 A HA -0.155 4.165 4.320 0.000 0.000 0.217 70 A C 2.295 179.877 177.584 -0.004 0.000 1.186 70 A CA 1.919 53.953 52.037 -0.004 0.000 0.624 70 A CB -0.997 18.003 19.000 -0.000 0.000 0.822 70 A HN 0.537 nan 8.150 nan 0.000 0.444 71 A N -0.227 122.589 122.820 -0.007 0.000 1.877 71 A HA 0.152 4.472 4.320 0.000 0.000 0.216 71 A C 2.533 180.107 177.584 -0.016 0.000 1.186 71 A CA 2.224 54.255 52.037 -0.009 0.000 0.620 71 A CB -1.111 17.880 19.000 -0.014 0.000 0.822 71 A HN 1.129 nan 8.150 nan 0.000 0.443 72 A N -0.260 122.545 122.820 -0.025 0.000 1.908 72 A HA -0.218 4.102 4.320 0.000 0.000 0.218 72 A C 1.925 179.497 177.584 -0.019 0.000 1.181 72 A CA 1.779 53.798 52.037 -0.030 0.000 0.627 72 A CB -0.596 18.383 19.000 -0.035 0.000 0.818 72 A HN 0.647 nan 8.150 nan 0.000 0.445 73 E N -0.563 119.629 120.200 -0.012 0.000 2.110 73 E HA -0.135 4.215 4.350 0.000 0.000 0.193 73 E C 1.720 178.319 176.600 -0.001 0.000 0.988 73 E CA 1.143 57.539 56.400 -0.006 0.000 0.804 73 E CB -0.204 29.494 29.700 -0.004 0.000 0.745 73 E HN 0.643 nan 8.360 nan 0.000 0.458 74 L N -0.884 120.341 121.223 0.002 0.000 2.446 74 L HA 0.130 4.470 4.340 0.000 0.000 0.219 74 L C 1.217 178.095 176.870 0.013 0.000 1.116 74 L CA 0.348 55.194 54.840 0.010 0.000 0.844 74 L CB 0.229 42.297 42.059 0.015 0.000 0.970 74 L HN 0.246 nan 8.230 nan 0.000 0.457 75 G N 1.132 109.934 108.800 0.004 0.000 2.212 75 G HA2 -0.198 3.762 3.960 0.000 0.000 0.255 75 G HA3 -0.198 3.762 3.960 0.000 0.000 0.255 75 G C -0.022 174.884 174.900 0.010 0.000 1.062 75 G CA 0.231 45.334 45.100 0.004 0.000 0.815 75 G HN 0.274 nan 8.290 nan 0.000 0.497 76 V N -3.776 116.139 119.914 0.003 0.000 3.126 76 V HA 0.885 5.005 4.120 0.000 0.000 0.314 76 V C -0.342 175.743 176.094 -0.015 0.000 1.138 76 V CA -1.822 60.483 62.300 0.009 0.000 1.034 76 V CB 2.245 34.084 31.823 0.027 0.000 1.075 76 V HN 0.117 nan 8.190 nan 0.000 0.442 77 N N 2.502 121.195 118.700 -0.012 0.000 2.511 77 N HA 0.529 5.269 4.740 0.000 0.000 0.249 77 N C -1.215 174.290 175.510 -0.009 0.000 0.971 77 N CA -0.264 52.769 53.050 -0.028 0.000 0.938 77 N CB 1.428 39.891 38.487 -0.041 0.000 1.131 77 N HN 0.605 nan 8.380 nan 0.000 0.505 78 I N 1.611 122.173 120.570 -0.013 0.000 2.339 78 I HA 0.338 4.508 4.170 0.000 0.000 0.290 78 I C 0.693 176.803 176.117 -0.013 0.000 0.994 78 I CA -1.154 60.145 61.300 -0.002 0.000 1.191 78 I CB 0.771 38.773 38.000 0.003 0.000 1.343 78 I HN 0.291 nan 8.210 nan 0.000 0.458 79 A N 7.861 130.676 122.820 -0.007 0.000 2.401 79 A HA 0.600 4.920 4.320 0.000 0.000 0.259 79 A C 0.001 177.558 177.584 -0.044 0.000 1.103 79 A CA -0.225 51.798 52.037 -0.023 0.000 0.789 79 A CB 0.207 19.203 19.000 -0.006 0.000 1.035 79 A HN 0.664 nan 8.150 nan 0.000 0.491 80 I N 2.231 122.759 120.570 -0.071 0.000 2.330 80 I HA 0.412 4.582 4.170 0.000 0.000 0.289 80 I C 0.604 176.608 176.117 -0.188 0.000 1.001 80 I CA -0.138 61.103 61.300 -0.097 0.000 1.193 80 I CB 1.500 39.462 38.000 -0.064 0.000 1.345 80 I HN 0.684 nan 8.210 nan 0.000 0.461 81 A N 7.654 130.289 122.820 -0.308 0.000 2.289 81 A HA 0.544 4.864 4.320 0.000 0.000 0.298 81 A C -0.578 176.734 177.584 -0.453 0.000 1.208 81 A CA -0.441 51.234 52.037 -0.603 0.000 0.845 81 A CB 0.716 18.898 19.000 -1.363 0.000 1.125 81 A HN 0.786 nan 8.150 nan 0.000 0.517 82 L N 3.360 124.332 121.223 -0.418 0.000 2.259 82 L HA 0.252 4.592 4.340 0.000 0.000 0.288 82 L C -0.470 176.189 176.870 -0.351 0.000 1.051 82 L CA -0.505 54.076 54.840 -0.431 0.000 0.824 82 L CB 0.573 42.317 42.059 -0.525 0.000 1.206 82 L HN 0.721 nan 8.230 nan 0.000 0.429 83 D N 3.705 123.975 120.400 -0.217 0.000 2.295 83 D HA 0.057 4.697 4.640 0.000 0.000 0.248 83 D C -0.183 176.108 176.300 -0.014 0.000 1.154 83 D CA -0.121 53.881 54.000 0.003 0.000 0.857 83 D CB 1.406 42.288 40.800 0.136 0.000 1.117 83 D HN 0.393 nan 8.370 nan 0.000 0.468 84 T N 3.229 117.792 114.554 0.016 0.000 2.932 84 T HA -0.038 4.312 4.350 0.000 0.000 0.312 84 T C 1.305 176.071 174.700 0.110 0.000 1.071 84 T CA 0.040 62.163 62.100 0.039 0.000 1.128 84 T CB 1.260 70.160 68.868 0.054 0.000 0.984 84 T HN 0.429 nan 8.240 nan 0.000 0.549 85 K N 1.931 122.414 120.400 0.138 0.000 1.965 85 K HA 0.193 4.513 4.320 0.000 0.000 0.214 85 K C 1.028 177.742 176.600 0.189 0.000 1.042 85 K CA 1.282 57.652 56.287 0.139 0.000 0.950 85 K CB -0.550 32.017 32.500 0.112 0.000 0.733 85 K HN 0.927 nan 8.250 nan 0.000 0.441 86 G N -0.417 108.479 108.800 0.160 0.000 2.409 86 G HA2 -0.125 3.835 3.960 0.000 0.000 0.421 86 G HA3 -0.125 3.835 3.960 0.000 0.000 0.421 86 G C -2.631 172.309 174.900 0.067 0.000 1.259 86 G CA -0.311 44.902 45.100 0.188 0.000 1.011 86 G HN 0.219 nan 8.290 nan 0.000 0.497 87 P HA 0.188 nan 4.420 nan 0.000 0.238 87 P C -0.063 176.976 177.300 -0.435 0.000 1.714 87 P CA 0.457 63.434 63.100 -0.206 0.000 0.908 87 P CB -0.339 31.228 31.700 -0.222 0.000 1.893 88 E N 0.912 120.950 120.200 -0.270 0.000 2.259 88 E HA 0.268 4.618 4.350 0.000 0.000 0.281 88 E C 0.181 176.668 176.600 -0.188 0.000 1.037 88 E CA -0.489 55.755 56.400 -0.259 0.000 0.854 88 E CB 0.799 30.478 29.700 -0.034 0.000 1.051 88 E HN 0.325 nan 8.360 nan 0.000 0.409 89 I N 3.993 124.439 120.570 -0.207 0.000 2.359 89 I HA 0.381 4.551 4.170 0.000 0.000 0.294 89 I C 0.448 176.552 176.117 -0.021 0.000 0.987 89 I CA -0.476 60.763 61.300 -0.102 0.000 1.225 89 I CB 1.093 39.019 38.000 -0.124 0.000 1.366 89 I HN 0.311 nan 8.210 nan 0.000 0.466 90 R N 2.549 123.056 120.500 0.012 0.000 2.867 90 R HA 0.535 4.875 4.340 0.000 0.000 0.268 90 R C -0.460 175.870 176.300 0.050 0.000 1.014 90 R CA -0.741 55.393 56.100 0.056 0.000 0.946 90 R CB 2.579 32.927 30.300 0.080 0.000 1.208 90 R HN 0.746 nan 8.270 nan 0.000 0.477 91 T N -1.681 112.944 114.554 0.119 0.000 2.824 91 T HA 0.440 4.790 4.350 0.000 0.000 0.277 91 T C 0.902 175.689 174.700 0.145 0.000 0.975 91 T CA -0.445 61.750 62.100 0.159 0.000 0.966 91 T CB 1.236 70.272 68.868 0.280 0.000 1.054 91 T HN 0.600 nan 8.240 nan 0.000 0.533 92 G N -0.330 108.581 108.800 0.185 0.000 2.624 92 G HA2 0.478 4.438 3.960 0.000 0.000 0.217 92 G HA3 0.478 4.438 3.960 0.000 0.000 0.217 92 G C -0.390 174.492 174.900 -0.030 0.000 1.506 92 G CA -0.716 44.508 45.100 0.207 0.000 1.072 92 G HN 0.850 nan 8.290 nan 0.000 0.568 93 Q N -1.299 118.441 119.800 -0.101 0.000 2.240 93 Q HA 0.599 4.939 4.340 0.000 0.000 0.260 93 Q C -1.571 174.192 176.000 -0.394 0.000 1.018 93 Q CA -0.406 55.330 55.803 -0.111 0.000 0.898 93 Q CB 2.128 30.872 28.738 0.011 0.000 1.301 93 Q HN 0.380 nan 8.270 nan 0.000 0.469 94 F N -0.548 119.436 119.950 0.056 0.000 2.577 94 F HA 0.348 4.875 4.527 0.000 0.000 0.318 94 F C -0.367 175.457 175.800 0.040 0.000 1.065 94 F CA -1.226 56.801 58.000 0.045 0.000 0.929 94 F CB 1.505 40.501 39.000 -0.006 0.000 1.237 94 F HN 0.145 nan 8.300 nan 0.000 0.468 95 V N 2.816 122.865 119.914 0.225 0.000 2.446 95 V HA 0.512 4.632 4.120 0.000 0.000 0.276 95 V C 0.592 176.758 176.094 0.119 0.000 1.030 95 V CA 0.118 62.500 62.300 0.137 0.000 1.033 95 V CB -0.118 31.772 31.823 0.113 0.000 0.993 95 V HN 1.066 nan 8.190 nan 0.000 0.477 96 G N 4.552 113.403 108.800 0.085 0.000 2.814 96 G HA2 0.042 4.002 3.960 0.000 0.000 0.677 96 G HA3 0.042 4.002 3.960 0.000 0.000 0.677 96 G C 0.848 175.787 174.900 0.065 0.000 1.429 96 G CA -0.163 44.972 45.100 0.059 0.000 0.868 96 G HN 1.303 nan 8.290 nan 0.000 0.553 97 G N -0.021 108.797 108.800 0.030 0.000 2.597 97 G HA2 0.107 4.067 3.960 0.000 0.000 0.222 97 G HA3 0.107 4.067 3.960 0.000 0.000 0.222 97 G C 0.710 175.616 174.900 0.011 0.000 1.135 97 G CA 2.822 47.933 45.100 0.018 0.000 0.759 97 G HN 1.823 nan 8.290 nan 0.000 0.595 98 D N -2.900 117.472 120.400 -0.046 0.000 3.009 98 D HA 0.661 5.301 4.640 0.000 0.000 0.318 98 D C 0.674 176.720 176.300 -0.422 0.000 1.273 98 D CA 0.064 53.919 54.000 -0.241 0.000 1.001 98 D CB 0.562 41.239 40.800 -0.204 0.000 1.411 98 D HN 0.167 nan 8.370 nan 0.000 0.577 99 A N -0.508 121.915 122.820 -0.662 0.000 2.182 99 A HA 0.644 4.964 4.320 0.000 0.000 0.222 99 A C 0.629 178.052 177.584 -0.268 0.000 1.904 99 A CA 1.745 53.417 52.037 -0.609 0.000 0.808 99 A CB -0.554 17.892 19.000 -0.923 0.000 1.404 99 A HN 1.693 nan 8.150 nan 0.000 0.587 100 V N -3.022 116.747 119.914 -0.242 0.000 6.962 100 V HA -0.106 4.014 4.120 0.000 0.000 0.371 100 V C -0.590 175.436 176.094 -0.114 0.000 0.383 100 V CA 0.421 62.632 62.300 -0.148 0.000 0.793 100 V CB -3.100 28.659 31.823 -0.106 0.000 0.451 100 V HN 0.482 nan 8.190 nan 0.000 1.058 101 M N 3.364 122.892 119.600 -0.120 0.000 2.435 101 M HA 0.467 4.947 4.480 0.000 0.000 0.338 101 M C 0.625 176.886 176.300 -0.065 0.000 1.628 101 M CA 0.897 56.154 55.300 -0.072 0.000 1.215 101 M CB 0.155 32.718 32.600 -0.062 0.000 1.905 101 M HN 0.657 nan 8.290 nan 0.000 0.457 102 E N 2.420 122.589 120.200 -0.051 0.000 2.280 102 E HA 0.306 4.656 4.350 0.000 0.000 0.264 102 E C 0.583 177.160 176.600 -0.038 0.000 1.064 102 E CA -0.509 55.861 56.400 -0.050 0.000 0.900 102 E CB 1.108 30.782 29.700 -0.043 0.000 1.123 102 E HN 0.535 nan 8.360 nan 0.000 0.418 103 R N 0.943 121.420 120.500 -0.039 0.000 2.149 103 R HA -0.065 4.275 4.340 0.000 0.000 0.177 103 R C 1.625 177.908 176.300 -0.028 0.000 0.933 103 R CA 1.369 57.447 56.100 -0.036 0.000 1.168 103 R CB -1.061 29.217 30.300 -0.037 0.000 0.669 103 R HN 0.672 nan 8.270 nan 0.000 0.554 104 G N 0.642 109.428 108.800 -0.024 0.000 2.975 104 G HA2 0.009 3.969 3.960 0.000 0.000 0.201 104 G HA3 0.009 3.969 3.960 0.000 0.000 0.201 104 G C 0.078 174.965 174.900 -0.021 0.000 1.191 104 G CA 0.572 45.660 45.100 -0.020 0.000 0.913 104 G HN 0.588 nan 8.290 nan 0.000 0.505 105 A N -0.252 122.554 122.820 -0.022 0.000 2.386 105 A HA 0.603 4.923 4.320 0.000 0.000 0.248 105 A C 0.575 178.134 177.584 -0.041 0.000 1.082 105 A CA -0.001 52.023 52.037 -0.022 0.000 0.789 105 A CB 0.549 19.541 19.000 -0.012 0.000 1.025 105 A HN 0.179 nan 8.150 nan 0.000 0.490 106 T N 1.201 115.720 114.554 -0.059 0.000 2.829 106 T HA 0.535 4.885 4.350 0.000 0.000 0.282 106 T C -0.014 174.578 174.700 -0.182 0.000 0.990 106 T CA -0.035 61.980 62.100 -0.141 0.000 1.028 106 T CB 0.283 69.063 68.868 -0.146 0.000 0.951 106 T HN 1.181 nan 8.240 nan 0.000 0.460 107 C N 1.989 121.109 119.300 -0.301 0.000 3.236 107 C HA 0.842 5.302 4.460 0.000 0.000 0.312 107 C C -1.791 172.868 174.990 -0.552 0.000 1.374 107 C CA -1.315 57.559 59.018 -0.239 0.000 1.455 107 C CB 0.259 28.021 27.740 0.036 0.000 1.834 107 C HN 0.822 nan 8.230 nan 0.000 0.460 108 Y N 0.465 120.721 120.300 -0.074 0.000 2.331 108 Y HA 0.616 5.166 4.550 0.000 0.000 0.334 108 Y C 0.038 175.728 175.900 -0.350 0.000 0.960 108 Y CA -0.738 57.258 58.100 -0.173 0.000 1.130 108 Y CB 1.881 40.242 38.460 -0.165 0.000 1.164 108 Y HN 0.622 nan 8.280 nan 0.000 0.458 109 V N 3.280 123.029 119.914 -0.275 0.000 2.394 109 V HA 0.509 4.629 4.120 0.000 0.000 0.282 109 V C -0.004 175.936 176.094 -0.256 0.000 1.031 109 V CA -0.365 61.632 62.300 -0.504 0.000 0.881 109 V CB 1.661 33.206 31.823 -0.462 0.000 0.982 109 V HN 0.837 nan 8.190 nan 0.000 0.451 110 T N 1.759 116.173 114.554 -0.233 0.000 2.893 110 T HA 0.392 4.742 4.350 0.000 0.000 0.291 110 T C 0.678 175.425 174.700 0.079 0.000 1.028 110 T CA 0.132 62.206 62.100 -0.043 0.000 0.995 110 T CB 1.787 70.646 68.868 -0.015 0.000 1.051 110 T HN 0.794 nan 8.240 nan 0.000 0.470 111 T N 0.240 114.864 114.554 0.116 0.000 3.206 111 T HA 0.234 4.584 4.350 0.000 0.000 0.253 111 T C 0.150 175.089 174.700 0.399 0.000 1.042 111 T CA -0.396 61.811 62.100 0.178 0.000 0.931 111 T CB -0.305 68.584 68.868 0.036 0.000 1.029 111 T HN 0.548 nan 8.240 nan 0.000 0.564 112 D N 2.963 123.594 120.400 0.386 0.000 2.380 112 D HA 0.251 4.891 4.640 0.000 0.000 0.230 112 D C -1.186 175.131 176.300 0.029 0.000 1.154 112 D CA -2.652 51.487 54.000 0.231 0.000 0.859 112 D CB 1.617 42.570 40.800 0.255 0.000 1.045 112 D HN -0.017 nan 8.370 nan 0.000 0.495 113 P HA -0.196 nan 4.420 nan 0.000 0.220 113 P C 1.040 178.074 177.300 -0.443 0.000 1.144 113 P CA 0.754 63.502 63.100 -0.586 0.000 0.800 113 P CB 0.149 31.679 31.700 -0.283 0.000 0.772 114 A N -0.495 122.136 122.820 -0.314 0.000 1.978 114 A HA -0.157 4.163 4.320 0.000 0.000 0.220 114 A C 1.808 179.131 177.584 -0.434 0.000 1.170 114 A CA 1.298 53.103 52.037 -0.386 0.000 0.636 114 A CB -1.740 16.970 19.000 -0.482 0.000 0.810 114 A HN 0.186 nan 8.150 nan 0.000 0.448 115 F N -0.641 119.205 119.950 -0.173 0.000 2.797 115 F HA 0.249 4.776 4.527 0.000 0.000 0.302 115 F C 2.318 178.033 175.800 -0.143 0.000 1.130 115 F CA 0.206 58.144 58.000 -0.102 0.000 1.387 115 F CB 0.052 39.050 39.000 -0.004 0.000 1.107 115 F HN 0.263 nan 8.300 nan 0.000 0.577 116 A N 0.650 123.333 122.820 -0.228 0.000 1.898 116 A HA -0.207 4.113 4.320 0.000 0.000 0.216 116 A C 2.080 179.623 177.584 -0.069 0.000 1.181 116 A CA 2.015 53.906 52.037 -0.244 0.000 0.620 116 A CB -0.568 18.098 19.000 -0.556 0.000 0.819 116 A HN 0.420 nan 8.150 nan 0.000 0.442 117 D N -1.208 119.143 120.400 -0.082 0.000 2.348 117 D HA 0.022 4.662 4.640 0.000 0.000 0.211 117 D C 0.499 176.794 176.300 -0.009 0.000 0.998 117 D CA 0.628 54.604 54.000 -0.041 0.000 0.873 117 D CB -0.066 40.703 40.800 -0.051 0.000 0.925 117 D HN 0.333 nan 8.370 nan 0.000 0.524 118 K N 0.527 120.935 120.400 0.013 0.000 2.954 118 K HA 0.452 4.772 4.320 0.000 0.000 0.171 118 K C -0.119 176.557 176.600 0.127 0.000 1.079 118 K CA -0.423 55.899 56.287 0.059 0.000 0.908 118 K CB 1.603 34.131 32.500 0.047 0.000 1.142 118 K HN 0.080 nan 8.250 nan 0.000 0.613 119 G N 0.005 108.841 108.800 0.060 0.000 2.477 119 G HA2 0.426 4.386 3.960 0.000 0.000 0.304 119 G HA3 0.426 4.386 3.960 0.000 0.000 0.304 119 G C -0.600 174.396 174.900 0.160 0.000 1.175 119 G CA -0.121 45.009 45.100 0.050 0.000 0.907 119 G HN 0.179 nan 8.290 nan 0.000 0.509 120 T N -1.751 112.969 114.554 0.276 0.000 2.883 120 T HA 0.380 4.730 4.350 0.000 0.000 0.301 120 T C 1.266 176.231 174.700 0.440 0.000 1.158 120 T CA -0.254 62.054 62.100 0.348 0.000 1.007 120 T CB 1.611 70.610 68.868 0.218 0.000 1.186 120 T HN 0.623 nan 8.240 nan 0.000 0.499 121 K N 1.331 121.909 120.400 0.297 0.000 2.281 121 K HA -0.055 4.265 4.320 0.000 0.000 0.203 121 K C 0.931 177.675 176.600 0.240 0.000 1.046 121 K CA 1.941 58.347 56.287 0.198 0.000 0.938 121 K CB -0.003 32.531 32.500 0.055 0.000 0.737 121 K HN 0.443 nan 8.250 nan 0.000 0.458 122 D N 0.429 120.966 120.400 0.229 0.000 2.277 122 D HA 0.024 4.664 4.640 0.000 0.000 0.209 122 D C -0.101 176.343 176.300 0.239 0.000 0.970 122 D CA 0.883 55.005 54.000 0.203 0.000 0.874 122 D CB 0.325 41.221 40.800 0.161 0.000 0.982 122 D HN 0.484 nan 8.370 nan 0.000 0.504 123 K N -0.011 120.530 120.400 0.234 0.000 2.557 123 K HA 0.434 4.754 4.320 0.000 0.000 0.257 123 K C -1.399 175.293 176.600 0.153 0.000 0.933 123 K CA -0.910 55.437 56.287 0.100 0.000 0.820 123 K CB 1.399 33.829 32.500 -0.117 0.000 1.330 123 K HN -0.098 nan 8.250 nan 0.000 0.432 124 F N -0.377 119.546 119.950 -0.044 0.000 2.745 124 F HA 0.591 5.118 4.527 0.000 0.000 0.316 124 F C -1.724 174.092 175.800 0.027 0.000 1.155 124 F CA -1.427 56.540 58.000 -0.055 0.000 0.937 124 F CB 0.603 39.525 39.000 -0.130 0.000 1.361 124 F HN 0.498 nan 8.300 nan 0.000 0.472 125 Y N 1.834 122.177 120.300 0.073 0.000 2.376 125 Y HA 0.790 5.340 4.550 0.000 0.000 0.325 125 Y C -1.070 174.884 175.900 0.090 0.000 1.199 125 Y CA -1.936 56.187 58.100 0.038 0.000 1.206 125 Y CB 1.188 39.698 38.460 0.084 0.000 1.229 125 Y HN 0.604 nan 8.280 nan 0.000 0.480 126 I N 4.733 124.897 120.570 -0.677 0.000 2.534 126 I HA 0.165 4.335 4.170 0.000 0.000 0.288 126 I C -0.259 175.282 176.117 -0.961 0.000 1.077 126 I CA -0.663 60.289 61.300 -0.580 0.000 1.051 126 I CB 2.091 39.969 38.000 -0.203 0.000 1.234 126 I HN 0.747 nan 8.210 nan 0.000 0.425 127 D N 4.308 124.301 120.400 -0.678 0.000 2.312 127 D HA -0.225 4.415 4.640 0.000 0.000 0.211 127 D C 0.538 176.802 176.300 -0.059 0.000 0.964 127 D CA 0.707 54.484 54.000 -0.371 0.000 0.877 127 D CB -0.020 40.771 40.800 -0.016 0.000 0.924 127 D HN 0.363 nan 8.370 nan 0.000 0.515 128 Y N 1.610 121.812 120.300 -0.163 0.000 2.531 128 Y HA 0.196 4.746 4.550 0.000 0.000 0.347 128 Y C 1.261 177.127 175.900 -0.056 0.000 1.024 128 Y CA -0.655 57.395 58.100 -0.082 0.000 1.306 128 Y CB 0.838 39.252 38.460 -0.077 0.000 1.149 128 Y HN -0.233 nan 8.280 nan 0.000 0.527 129 Q N 3.213 122.831 119.800 -0.304 0.000 2.079 129 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 129 Q C 0.856 176.612 176.000 -0.406 0.000 0.974 129 Q CA 1.693 57.343 55.803 -0.255 0.000 0.840 129 Q CB -0.048 28.622 28.738 -0.113 0.000 0.898 129 Q HN 0.720 nan 8.270 nan 0.000 0.430 130 N N 0.610 118.876 118.700 -0.722 0.000 2.416 130 N HA -0.045 4.695 4.740 0.000 0.000 0.215 130 N C 0.953 176.133 175.510 -0.549 0.000 1.208 130 N CA -0.015 52.704 53.050 -0.552 0.000 0.834 130 N CB 0.159 38.404 38.487 -0.403 0.000 1.072 130 N HN 0.202 nan 8.380 nan 0.000 0.472 131 L N 1.172 122.097 121.223 -0.498 0.000 1.970 131 L HA -0.223 4.117 4.340 0.000 0.000 0.212 131 L C 2.195 179.053 176.870 -0.021 0.000 1.071 131 L CA 1.843 56.596 54.840 -0.145 0.000 0.751 131 L CB -0.738 41.289 42.059 -0.054 0.000 0.889 131 L HN 0.137 nan 8.230 nan 0.000 0.432 132 S N -0.892 114.798 115.700 -0.015 0.000 2.382 132 S HA -0.216 4.254 4.470 0.000 0.000 0.228 132 S C 1.829 176.460 174.600 0.051 0.000 1.027 132 S CA 1.353 59.603 58.200 0.084 0.000 0.991 132 S CB -0.612 62.640 63.200 0.086 0.000 0.823 132 S HN 0.441 nan 8.310 nan 0.000 0.469 133 K N 0.459 120.839 120.400 -0.033 0.000 2.555 133 K HA 0.202 4.522 4.320 0.000 0.000 0.193 133 K C 1.045 177.647 176.600 0.003 0.000 1.032 133 K CA 0.371 56.635 56.287 -0.039 0.000 1.004 133 K CB 0.111 32.572 32.500 -0.065 0.000 0.804 133 K HN 0.255 nan 8.250 nan 0.000 0.496 134 V N 0.000 119.939 119.914 0.042 0.000 3.411 134 V HA 0.107 4.227 4.120 0.000 0.000 0.287 134 V C -0.585 175.560 176.094 0.085 0.000 1.543 134 V CA -0.113 62.232 62.300 0.075 0.000 1.028 134 V CB 1.445 33.347 31.823 0.131 0.000 0.840 134 V HN -0.193 nan 8.190 nan 0.000 0.435 135 V N 3.071 123.045 119.914 0.101 0.000 2.417 135 V HA 0.541 4.661 4.120 0.000 0.000 0.291 135 V C 0.132 176.275 176.094 0.082 0.000 1.024 135 V CA -0.572 61.775 62.300 0.078 0.000 0.861 135 V CB 1.735 33.593 31.823 0.060 0.000 0.985 135 V HN 0.354 nan 8.190 nan 0.000 0.436 136 R N 6.034 126.553 120.500 0.031 0.000 2.500 136 R HA 0.440 4.780 4.340 0.000 0.000 0.277 136 R C -2.541 173.725 176.300 -0.056 0.000 1.026 136 R CA -1.907 54.204 56.100 0.018 0.000 1.058 136 R CB 1.051 31.355 30.300 0.008 0.000 1.078 136 R HN 0.417 nan 8.270 nan 0.000 0.509 137 P HA 0.058 nan 4.420 nan 0.000 0.276 137 P C 0.352 177.594 177.300 -0.096 0.000 1.264 137 P CA 0.424 63.460 63.100 -0.107 0.000 0.769 137 P CB 0.872 32.517 31.700 -0.092 0.000 0.840 138 G N 3.038 111.761 108.800 -0.128 0.000 2.551 138 G HA2 -0.158 3.802 3.960 0.000 0.000 0.186 138 G HA3 -0.158 3.802 3.960 0.000 0.000 0.186 138 G C 0.070 174.765 174.900 -0.342 0.000 1.002 138 G CA -0.604 44.385 45.100 -0.185 0.000 0.723 138 G HN 0.540 nan 8.290 nan 0.000 0.481 139 N N 0.160 118.715 118.700 -0.241 0.000 2.479 139 N HA 0.433 5.173 4.740 0.000 0.000 0.257 139 N C -0.624 174.778 175.510 -0.179 0.000 1.232 139 N CA 0.015 52.921 53.050 -0.240 0.000 0.920 139 N CB 0.454 38.891 38.487 -0.083 0.000 1.105 139 N HN 0.326 nan 8.380 nan 0.000 0.444 140 Y N 1.133 121.494 120.300 0.102 0.000 2.313 140 Y HA 0.320 4.870 4.550 0.000 0.000 0.332 140 Y C 0.434 176.464 175.900 0.216 0.000 1.071 140 Y CA -0.821 57.380 58.100 0.169 0.000 1.169 140 Y CB 0.892 39.537 38.460 0.309 0.000 1.192 140 Y HN 0.233 nan 8.280 nan 0.000 0.487 141 I N 4.409 125.179 120.570 0.334 0.000 2.304 141 I HA 0.109 4.279 4.170 0.000 0.000 0.291 141 I C -0.893 175.422 176.117 0.330 0.000 1.018 141 I CA -0.589 60.878 61.300 0.278 0.000 1.260 141 I CB 0.378 38.478 38.000 0.168 0.000 1.390 141 I HN 0.489 nan 8.210 nan 0.000 0.475 142 Y N 7.004 127.361 120.300 0.095 0.000 2.313 142 Y HA 0.523 5.073 4.550 0.000 0.000 0.332 142 Y C 0.272 176.216 175.900 0.074 0.000 1.071 142 Y CA -0.575 57.568 58.100 0.070 0.000 1.169 142 Y CB 0.985 39.479 38.460 0.056 0.000 1.192 142 Y HN 0.307 nan 8.280 nan 0.000 0.487 143 I N 2.590 123.246 120.570 0.144 0.000 2.608 143 I HA 0.205 4.375 4.170 0.000 0.000 0.295 143 I C -0.832 175.322 176.117 0.061 0.000 1.049 143 I CA -1.083 60.288 61.300 0.117 0.000 1.063 143 I CB 2.019 40.090 38.000 0.118 0.000 1.248 143 I HN 0.544 nan 8.210 nan 0.000 0.424 144 D N 4.734 125.175 120.400 0.068 0.000 3.187 144 D HA -0.186 4.454 4.640 0.000 0.000 0.244 144 D C -0.320 175.995 176.300 0.025 0.000 1.114 144 D CA 0.716 54.734 54.000 0.031 0.000 0.920 144 D CB -0.672 40.114 40.800 -0.024 0.000 0.970 144 D HN 0.746 nan 8.370 nan 0.000 0.418 145 D N 0.819 121.258 120.400 0.066 0.000 2.701 145 D HA -0.131 4.509 4.640 0.000 0.000 0.235 145 D C 1.362 177.713 176.300 0.086 0.000 1.155 145 D CA 2.438 56.483 54.000 0.074 0.000 0.649 145 D CB -1.325 39.499 40.800 0.039 0.000 1.050 145 D HN 1.011 nan 8.370 nan 0.000 0.425 146 G N -0.250 108.632 108.800 0.136 0.000 2.244 146 G HA2 -0.398 3.562 3.960 0.000 0.000 0.274 146 G HA3 -0.398 3.562 3.960 0.000 0.000 0.274 146 G C 1.191 176.057 174.900 -0.058 0.000 1.002 146 G CA 0.957 46.160 45.100 0.171 0.000 0.740 146 G HN 0.837 nan 8.290 nan 0.000 0.516 147 I N -2.775 117.756 120.570 -0.065 0.000 2.439 147 I HA 0.346 4.516 4.170 0.000 0.000 0.251 147 I C 1.186 177.216 176.117 -0.145 0.000 1.139 147 I CA 0.297 61.528 61.300 -0.116 0.000 1.438 147 I CB -0.025 37.894 38.000 -0.135 0.000 1.085 147 I HN 0.187 nan 8.210 nan 0.000 0.427 148 L N 2.550 123.697 121.223 -0.127 0.000 2.257 148 L HA 0.553 4.893 4.340 0.000 0.000 0.290 148 L C -0.752 176.002 176.870 -0.192 0.000 1.044 148 L CA -0.298 54.471 54.840 -0.118 0.000 0.810 148 L CB 0.889 42.915 42.059 -0.054 0.000 1.193 148 L HN 0.069 nan 8.230 nan 0.000 0.425 149 I N 6.322 126.730 120.570 -0.269 0.000 2.339 149 I HA 0.333 4.503 4.170 0.000 0.000 0.290 149 I C -0.545 175.493 176.117 -0.131 0.000 0.994 149 I CA -0.383 60.709 61.300 -0.347 0.000 1.191 149 I CB 1.230 38.853 38.000 -0.628 0.000 1.343 149 I HN 0.503 nan 8.210 nan 0.000 0.458 150 L N 6.208 127.434 121.223 0.004 0.000 2.325 150 L HA 0.491 4.831 4.340 0.000 0.000 0.279 150 L C -0.108 176.867 176.870 0.175 0.000 1.054 150 L CA -0.592 54.291 54.840 0.071 0.000 0.804 150 L CB 1.359 43.477 42.059 0.098 0.000 1.200 150 L HN 0.589 nan 8.230 nan 0.000 0.436 151 Q N 1.562 121.469 119.800 0.178 0.000 2.256 151 Q HA 0.450 4.790 4.340 0.000 0.000 0.257 151 Q C -1.276 174.759 176.000 0.059 0.000 0.936 151 Q CA -0.691 55.252 55.803 0.235 0.000 0.903 151 Q CB 2.229 31.140 28.738 0.290 0.000 1.263 151 Q HN 0.459 nan 8.270 nan 0.000 0.440 152 V N 4.502 124.416 119.914 0.000 0.000 2.498 152 V HA 0.058 4.178 4.120 0.000 0.000 0.279 152 V C 0.507 176.547 176.094 -0.091 0.000 1.048 152 V CA -0.104 62.156 62.300 -0.068 0.000 0.967 152 V CB 1.414 33.180 31.823 -0.096 0.000 0.988 152 V HN 0.904 nan 8.190 nan 0.000 0.473 153 Q N 2.427 122.164 119.800 -0.106 0.000 2.462 153 Q HA 0.253 4.593 4.340 0.000 0.000 0.224 153 Q C 0.710 176.651 176.000 -0.098 0.000 0.911 153 Q CA 0.856 56.607 55.803 -0.086 0.000 0.925 153 Q CB 1.171 29.866 28.738 -0.071 0.000 1.063 153 Q HN 0.902 nan 8.270 nan 0.000 0.572 154 S N -0.679 114.941 115.700 -0.134 0.000 2.656 154 S HA 0.292 4.762 4.470 0.000 0.000 0.265 154 S C -1.402 173.075 174.600 -0.205 0.000 1.132 154 S CA -0.945 57.160 58.200 -0.159 0.000 0.819 154 S CB 0.627 63.816 63.200 -0.019 0.000 1.119 154 S HN 0.211 nan 8.310 nan 0.000 0.476 155 H N 1.115 120.199 119.070 0.023 0.000 2.604 155 H HA 0.396 4.952 4.556 0.000 0.000 0.306 155 H C 0.863 176.215 175.328 0.041 0.000 1.075 155 H CA -0.209 55.855 56.048 0.028 0.000 1.357 155 H CB 1.482 31.251 29.762 0.011 0.000 1.426 155 H HN 0.848 nan 8.280 nan 0.000 0.470 156 E N 1.865 122.158 120.200 0.155 0.000 2.107 156 E HA -0.121 4.229 4.350 0.000 0.000 0.191 156 E C -0.326 176.312 176.600 0.064 0.000 0.982 156 E CA 1.009 57.470 56.400 0.101 0.000 0.809 156 E CB 0.569 30.310 29.700 0.068 0.000 0.756 156 E HN 0.793 nan 8.360 nan 0.000 0.459 157 D N -2.504 117.941 120.400 0.075 0.000 2.838 157 D HA -0.095 4.545 4.640 0.000 0.000 0.334 157 D C 0.373 176.701 176.300 0.047 0.000 1.315 157 D CA -0.235 53.793 54.000 0.047 0.000 0.917 157 D CB -0.244 40.570 40.800 0.023 0.000 1.435 157 D HN 0.028 nan 8.370 nan 0.000 0.517 158 E N -0.774 119.434 120.200 0.012 0.000 2.273 158 E HA -0.275 4.075 4.350 0.000 0.000 0.198 158 E C 1.111 177.720 176.600 0.015 0.000 1.002 158 E CA 1.558 57.953 56.400 -0.008 0.000 0.828 158 E CB -0.184 29.506 29.700 -0.018 0.000 0.747 158 E HN 0.457 nan 8.360 nan 0.000 0.491 159 Q N -0.247 119.577 119.800 0.040 0.000 2.211 159 Q HA 0.162 4.502 4.340 0.000 0.000 0.242 159 Q C -0.482 175.553 176.000 0.057 0.000 0.825 159 Q CA 0.323 56.157 55.803 0.052 0.000 0.951 159 Q CB 1.653 30.433 28.738 0.071 0.000 1.130 159 Q HN 0.105 nan 8.270 nan 0.000 0.496 160 T N 0.493 115.082 114.554 0.059 0.000 2.887 160 T HA 0.596 4.946 4.350 0.000 0.000 0.288 160 T C -0.772 173.974 174.700 0.077 0.000 1.021 160 T CA -0.574 61.550 62.100 0.041 0.000 1.000 160 T CB 1.546 70.419 68.868 0.009 0.000 1.034 160 T HN 0.007 nan 8.240 nan 0.000 0.467 161 L N 1.935 123.184 121.223 0.043 0.000 2.333 161 L HA 0.486 4.826 4.340 0.000 0.000 0.280 161 L C 0.430 177.310 176.870 0.017 0.000 1.004 161 L CA -0.931 53.912 54.840 0.005 0.000 0.820 161 L CB 1.781 43.798 42.059 -0.071 0.000 1.247 161 L HN 0.708 nan 8.230 nan 0.000 0.416 162 E N 2.431 122.642 120.200 0.020 0.000 2.351 162 E HA 0.171 4.521 4.350 0.000 0.000 0.266 162 E C -1.308 175.164 176.600 -0.213 0.000 1.031 162 E CA -0.199 56.101 56.400 -0.167 0.000 0.911 162 E CB 0.809 30.485 29.700 -0.039 0.000 0.986 162 E HN 0.558 nan 8.360 nan 0.000 0.446 163 C N 3.562 122.683 119.300 -0.299 0.000 2.634 163 C HA 0.464 4.924 4.460 0.000 0.000 0.313 163 C C 0.027 174.923 174.990 -0.156 0.000 1.198 163 C CA -0.500 58.417 59.018 -0.169 0.000 1.605 163 C CB 1.918 29.593 27.740 -0.110 0.000 2.196 163 C HN 0.799 nan 8.230 nan 0.000 0.486 164 T N 1.679 116.187 114.554 -0.075 0.000 2.867 164 T HA 0.580 4.930 4.350 0.000 0.000 0.282 164 T C -0.779 173.912 174.700 -0.015 0.000 1.000 164 T CA -0.235 61.836 62.100 -0.049 0.000 1.042 164 T CB 0.712 69.564 68.868 -0.028 0.000 0.973 164 T HN 0.466 nan 8.240 nan 0.000 0.465 165 V N 5.914 125.817 119.914 -0.019 0.000 2.406 165 V HA 0.270 4.390 4.120 0.000 0.000 0.272 165 V C 1.225 177.302 176.094 -0.029 0.000 1.043 165 V CA -0.196 62.097 62.300 -0.013 0.000 0.915 165 V CB 1.079 32.897 31.823 -0.009 0.000 0.988 165 V HN 1.156 nan 8.190 nan 0.000 0.466 166 T N 2.723 117.247 114.554 -0.050 0.000 2.990 166 T HA 0.058 4.408 4.350 0.000 0.000 0.237 166 T C 0.958 175.603 174.700 -0.091 0.000 1.009 166 T CA 0.048 62.101 62.100 -0.078 0.000 1.195 166 T CB -0.070 68.717 68.868 -0.135 0.000 0.885 166 T HN 0.499 nan 8.240 nan 0.000 0.424 167 N N 2.482 121.113 118.700 -0.116 0.000 2.503 167 N HA 0.191 4.931 4.740 0.000 0.000 0.267 167 N C -0.738 174.738 175.510 -0.056 0.000 1.214 167 N CA 0.070 53.065 53.050 -0.092 0.000 0.959 167 N CB 0.909 39.326 38.487 -0.117 0.000 1.142 167 N HN 0.402 nan 8.380 nan 0.000 0.455 168 S N 1.894 117.570 115.700 -0.040 0.000 2.438 168 S HA 0.401 4.871 4.470 0.000 0.000 0.316 168 S C -0.608 173.988 174.600 -0.008 0.000 1.084 168 S CA -0.786 57.389 58.200 -0.042 0.000 1.107 168 S CB 1.425 64.586 63.200 -0.065 0.000 0.981 168 S HN 0.589 nan 8.310 nan 0.000 0.466 169 H N 0.926 119.943 119.070 -0.089 0.000 3.046 169 H HA 0.394 4.950 4.556 0.000 0.000 0.361 169 H C -0.869 174.386 175.328 -0.122 0.000 1.235 169 H CA -0.238 55.753 56.048 -0.094 0.000 1.146 169 H CB 2.234 31.943 29.762 -0.089 0.000 1.859 169 H HN 0.720 nan 8.280 nan 0.000 0.548 170 T N 3.205 117.762 114.554 0.004 0.000 2.884 170 T HA 0.490 4.840 4.350 0.000 0.000 0.298 170 T C 0.307 174.994 174.700 -0.021 0.000 0.998 170 T CA -0.537 61.533 62.100 -0.051 0.000 1.124 170 T CB -0.450 68.358 68.868 -0.099 0.000 0.931 170 T HN 0.434 nan 8.240 nan 0.000 0.531 171 I N 1.748 122.179 120.570 -0.231 0.000 2.498 171 I HA 0.638 4.808 4.170 0.000 0.000 0.290 171 I C 0.231 176.127 176.117 -0.368 0.000 1.032 171 I CA -0.863 60.273 61.300 -0.272 0.000 1.073 171 I CB 2.121 39.948 38.000 -0.288 0.000 1.251 171 I HN 0.412 nan 8.210 nan 0.000 0.426 172 S N 2.820 118.416 115.700 -0.174 0.000 2.626 172 S HA 0.129 4.599 4.470 0.000 0.000 0.257 172 S C -0.207 174.427 174.600 0.058 0.000 1.288 172 S CA -0.273 57.875 58.200 -0.086 0.000 0.980 172 S CB 0.272 63.455 63.200 -0.030 0.000 0.975 172 S HN 0.708 nan 8.310 nan 0.000 0.577 173 D N 1.260 121.761 120.400 0.168 0.000 2.455 173 D HA 0.123 4.763 4.640 0.000 0.000 0.241 173 D C 0.031 176.457 176.300 0.210 0.000 1.138 173 D CA 0.697 54.869 54.000 0.288 0.000 0.877 173 D CB 0.057 40.963 40.800 0.177 0.000 1.187 173 D HN 0.365 nan 8.370 nan 0.000 0.451 174 R N 1.306 121.941 120.500 0.225 0.000 2.974 174 R HA -0.199 4.141 4.340 0.000 0.000 0.258 174 R C -0.333 176.063 176.300 0.160 0.000 0.892 174 R CA 0.460 56.664 56.100 0.172 0.000 0.664 174 R CB -0.860 29.529 30.300 0.149 0.000 1.478 174 R HN 0.310 nan 8.270 nan 0.000 0.498 175 R N 0.267 120.864 120.500 0.161 0.000 2.643 175 R HA 0.360 4.700 4.340 0.000 0.000 0.272 175 R C 0.849 177.223 176.300 0.125 0.000 0.995 175 R CA -0.278 55.897 56.100 0.125 0.000 1.032 175 R CB 0.844 31.200 30.300 0.093 0.000 1.126 175 R HN 0.363 nan 8.270 nan 0.000 0.505 176 G N 0.501 109.371 108.800 0.116 0.000 2.340 176 G HA2 0.291 4.251 3.960 0.000 0.000 0.245 176 G HA3 0.291 4.251 3.960 0.000 0.000 0.245 176 G C -0.270 174.698 174.900 0.113 0.000 1.294 176 G CA -0.307 44.862 45.100 0.115 0.000 0.896 176 G HN 0.224 nan 8.290 nan 0.000 0.522 177 V N 3.828 123.795 119.914 0.089 0.000 2.459 177 V HA 0.395 4.515 4.120 0.000 0.000 0.295 177 V C -0.095 176.033 176.094 0.057 0.000 1.029 177 V CA -1.119 61.241 62.300 0.100 0.000 0.874 177 V CB 1.604 33.483 31.823 0.092 0.000 0.985 177 V HN 0.741 nan 8.190 nan 0.000 0.438 178 N N 4.375 123.137 118.700 0.104 0.000 2.314 178 N HA 0.578 5.318 4.740 0.000 0.000 0.294 178 N C -1.348 174.184 175.510 0.036 0.000 1.029 178 N CA -0.565 52.507 53.050 0.036 0.000 0.845 178 N CB 2.804 41.309 38.487 0.029 0.000 1.321 178 N HN 0.506 nan 8.380 nan 0.000 0.481 179 L N 3.432 124.639 121.223 -0.026 0.000 2.313 179 L HA 0.403 4.743 4.340 0.000 0.000 0.273 179 L C -2.146 174.688 176.870 -0.059 0.000 1.028 179 L CA -1.714 53.123 54.840 -0.005 0.000 0.871 179 L CB 0.918 42.985 42.059 0.015 0.000 1.242 179 L HN 0.223 nan 8.230 nan 0.000 0.434 180 P HA 0.144 nan 4.420 nan 0.000 0.276 180 P C 0.738 178.008 177.300 -0.051 0.000 1.235 180 P CA 0.305 63.326 63.100 -0.131 0.000 0.772 180 P CB 1.464 33.008 31.700 -0.261 0.000 0.871 181 G N 1.761 110.545 108.800 -0.027 0.000 2.198 181 G HA2 -0.184 3.776 3.960 0.000 0.000 0.257 181 G HA3 -0.184 3.776 3.960 0.000 0.000 0.257 181 G C -0.111 174.788 174.900 -0.001 0.000 1.042 181 G CA -0.170 44.925 45.100 -0.008 0.000 0.791 181 G HN 0.723 nan 8.290 nan 0.000 0.502 182 C N -0.934 118.369 119.300 0.004 0.000 2.802 182 C HA 0.553 5.013 4.460 0.000 0.000 0.307 182 C C 0.169 175.167 174.990 0.014 0.000 1.222 182 C CA -1.162 57.868 59.018 0.019 0.000 1.580 182 C CB 1.857 29.621 27.740 0.040 0.000 2.119 182 C HN 0.496 nan 8.230 nan 0.000 0.479 183 D N 1.419 121.835 120.400 0.026 0.000 2.416 183 D HA 0.256 4.896 4.640 0.000 0.000 0.240 183 D C 0.010 176.323 176.300 0.021 0.000 1.250 183 D CA 0.241 54.252 54.000 0.018 0.000 0.967 183 D CB 0.469 41.285 40.800 0.026 0.000 1.059 183 D HN 0.349 nan 8.370 nan 0.000 0.512 184 V N 3.958 123.839 119.914 -0.055 0.000 2.393 184 V HA -0.030 4.090 4.120 0.000 0.000 0.257 184 V C 0.996 177.024 176.094 -0.110 0.000 1.040 184 V CA -0.092 62.098 62.300 -0.183 0.000 1.097 184 V CB 0.041 31.672 31.823 -0.320 0.000 1.101 184 V HN 0.536 nan 8.190 nan 0.000 0.479 185 D N 3.198 123.611 120.400 0.021 0.000 2.363 185 D HA -0.059 4.581 4.640 0.000 0.000 0.220 185 D C 0.631 176.954 176.300 0.039 0.000 0.994 185 D CA -0.010 54.024 54.000 0.056 0.000 0.890 185 D CB -0.126 40.742 40.800 0.115 0.000 0.906 185 D HN 0.482 nan 8.370 nan 0.000 0.530 186 L N 0.830 122.050 121.223 -0.005 0.000 2.573 186 L HA 0.096 4.436 4.340 0.000 0.000 0.290 186 L C -1.764 175.099 176.870 -0.012 0.000 1.247 186 L CA -1.004 53.831 54.840 -0.008 0.000 0.876 186 L CB -0.177 41.816 42.059 -0.110 0.000 1.123 186 L HN -0.002 nan 8.230 nan 0.000 0.505 187 P HA 0.141 nan 4.420 nan 0.000 0.278 187 P C -0.177 177.130 177.300 0.011 0.000 1.238 187 P CA -0.457 62.651 63.100 0.014 0.000 0.794 187 P CB 1.208 32.923 31.700 0.026 0.000 0.955 188 A N 2.318 125.149 122.820 0.018 0.000 2.066 188 A HA 0.022 4.342 4.320 0.000 0.000 0.218 188 A C 0.872 178.484 177.584 0.047 0.000 1.157 188 A CA 1.008 53.066 52.037 0.035 0.000 0.670 188 A CB -0.371 18.652 19.000 0.037 0.000 0.804 188 A HN 0.433 nan 8.150 nan 0.000 0.453 189 V N 1.746 121.684 119.914 0.039 0.000 2.305 189 V HA 0.424 4.544 4.120 0.000 0.000 0.275 189 V C 0.218 176.338 176.094 0.043 0.000 1.020 189 V CA -0.210 62.117 62.300 0.044 0.000 0.811 189 V CB 0.715 32.562 31.823 0.040 0.000 1.031 189 V HN 0.539 nan 8.190 nan 0.000 0.439 190 S N 5.359 121.088 115.700 0.048 0.000 2.600 190 S HA 0.527 4.997 4.470 0.000 0.000 0.265 190 S C 1.649 176.281 174.600 0.053 0.000 1.325 190 S CA 0.166 58.394 58.200 0.047 0.000 1.002 190 S CB 1.693 64.921 63.200 0.047 0.000 0.921 190 S HN 1.490 nan 8.310 nan 0.000 0.554 191 A N 1.527 124.377 122.820 0.049 0.000 1.958 191 A HA -0.177 4.143 4.320 0.000 0.000 0.221 191 A C 2.182 179.803 177.584 0.062 0.000 1.178 191 A CA 1.908 53.976 52.037 0.051 0.000 0.642 191 A CB -0.874 18.152 19.000 0.043 0.000 0.816 191 A HN 0.888 nan 8.150 nan 0.000 0.453 192 K N -0.585 119.853 120.400 0.063 0.000 2.103 192 K HA -0.160 4.160 4.320 0.000 0.000 0.204 192 K C 1.214 177.880 176.600 0.109 0.000 1.052 192 K CA 1.470 57.802 56.287 0.075 0.000 0.945 192 K CB -0.272 32.265 32.500 0.063 0.000 0.722 192 K HN 0.445 nan 8.250 nan 0.000 0.443 193 D N 0.501 120.960 120.400 0.097 0.000 2.123 193 D HA -0.182 4.458 4.640 0.000 0.000 0.196 193 D C 2.019 178.379 176.300 0.101 0.000 0.992 193 D CA 0.994 55.056 54.000 0.102 0.000 0.833 193 D CB -0.112 40.735 40.800 0.078 0.000 0.954 193 D HN 0.215 nan 8.370 nan 0.000 0.455 194 R N 0.537 121.089 120.500 0.088 0.000 2.081 194 R HA -0.104 4.236 4.340 0.000 0.000 0.235 194 R C 2.273 178.641 176.300 0.113 0.000 1.131 194 R CA 0.895 57.044 56.100 0.082 0.000 0.960 194 R CB -0.029 30.311 30.300 0.066 0.000 0.856 194 R HN 0.044 nan 8.270 nan 0.000 0.436 195 V N 0.985 120.985 119.914 0.145 0.000 2.358 195 V HA -0.212 3.908 4.120 0.000 0.000 0.246 195 V C 1.633 177.918 176.094 0.318 0.000 1.047 195 V CA 1.849 64.275 62.300 0.210 0.000 1.035 195 V CB -0.518 31.426 31.823 0.202 0.000 0.658 195 V HN 0.297 nan 8.190 nan 0.000 0.452 196 D N 0.397 121.005 120.400 0.346 0.000 2.149 196 D HA -0.148 4.492 4.640 0.000 0.000 0.198 196 D C 2.120 178.540 176.300 0.201 0.000 0.990 196 D CA 1.318 55.580 54.000 0.436 0.000 0.839 196 D CB -0.174 40.864 40.800 0.397 0.000 0.948 196 D HN 0.353 nan 8.370 nan 0.000 0.460 197 L N 0.445 121.731 121.223 0.105 0.000 2.156 197 L HA -0.114 4.226 4.340 0.000 0.000 0.208 197 L C 2.533 179.419 176.870 0.027 0.000 1.095 197 L CA 0.768 55.619 54.840 0.019 0.000 0.770 197 L CB -0.142 41.928 42.059 0.018 0.000 0.914 197 L HN -0.001 nan 8.230 nan 0.000 0.439 198 Q N -0.871 118.977 119.800 0.080 0.000 2.123 198 Q HA -0.201 4.139 4.340 0.000 0.000 0.199 198 Q C 2.136 178.171 176.000 0.058 0.000 0.966 198 Q CA 1.376 57.218 55.803 0.065 0.000 0.845 198 Q CB -0.148 28.646 28.738 0.093 0.000 0.907 198 Q HN 0.409 nan 8.270 nan 0.000 0.439 199 F N 1.253 121.174 119.950 -0.048 0.000 2.202 199 F HA -0.120 4.407 4.527 0.000 0.000 0.301 199 F C 1.954 177.686 175.800 -0.113 0.000 1.082 199 F CA 1.586 59.499 58.000 -0.146 0.000 1.313 199 F CB -0.422 38.309 39.000 -0.449 0.000 1.024 199 F HN 0.005 nan 8.300 nan 0.000 0.495 200 G N -0.103 108.613 108.800 -0.140 0.000 2.404 200 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 200 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 200 G C 1.735 176.495 174.900 -0.232 0.000 1.174 200 G CA 1.122 46.078 45.100 -0.239 0.000 0.780 200 G HN 0.317 nan 8.290 nan 0.000 0.537 201 V N 0.730 120.554 119.914 -0.149 0.000 2.407 201 V HA -0.161 3.959 4.120 0.000 0.000 0.248 201 V C 2.660 178.673 176.094 -0.136 0.000 1.055 201 V CA 2.264 64.496 62.300 -0.113 0.000 1.049 201 V CB -0.478 31.309 31.823 -0.061 0.000 0.662 201 V HN 0.435 nan 8.190 nan 0.000 0.455 202 E N -0.396 119.701 120.200 -0.173 0.000 2.107 202 E HA -0.162 4.188 4.350 0.000 0.000 0.191 202 E C 2.181 178.649 176.600 -0.220 0.000 0.982 202 E CA 0.829 57.129 56.400 -0.167 0.000 0.809 202 E CB -0.082 29.533 29.700 -0.141 0.000 0.756 202 E HN 0.504 nan 8.360 nan 0.000 0.459 203 Q N -0.486 119.095 119.800 -0.365 0.000 2.444 203 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 203 Q C 0.598 176.471 176.000 -0.213 0.000 0.948 203 Q CA 0.732 56.336 55.803 -0.332 0.000 0.946 203 Q CB 0.709 29.129 28.738 -0.530 0.000 1.027 203 Q HN 0.342 nan 8.270 nan 0.000 0.513 204 G N 1.773 110.464 108.800 -0.182 0.000 2.351 204 G HA2 -0.249 3.711 3.960 0.000 0.000 0.297 204 G HA3 -0.249 3.711 3.960 0.000 0.000 0.297 204 G C 0.375 175.200 174.900 -0.124 0.000 1.054 204 G CA 0.319 45.343 45.100 -0.127 0.000 1.123 204 G HN 0.316 nan 8.290 nan 0.000 0.512 205 V N -2.647 117.178 119.914 -0.148 0.000 3.237 205 V HA 0.440 4.560 4.120 0.000 0.000 0.305 205 V C 1.062 177.093 176.094 -0.105 0.000 1.096 205 V CA 0.594 62.813 62.300 -0.136 0.000 1.130 205 V CB 1.117 32.837 31.823 -0.173 0.000 1.048 205 V HN 0.251 nan 8.190 nan 0.000 0.484 206 D N 1.506 121.846 120.400 -0.099 0.000 2.392 206 D HA 0.218 4.858 4.640 0.000 0.000 0.206 206 D C 0.551 176.819 176.300 -0.053 0.000 1.046 206 D CA 1.033 54.994 54.000 -0.065 0.000 0.865 206 D CB 0.733 41.503 40.800 -0.051 0.000 0.969 206 D HN 0.805 nan 8.370 nan 0.000 0.509 207 M N -0.687 118.858 119.600 -0.091 0.000 2.694 207 M HA 0.355 4.835 4.480 0.000 0.000 0.276 207 M C -2.138 174.100 176.300 -0.105 0.000 1.167 207 M CA -0.839 54.430 55.300 -0.051 0.000 0.849 207 M CB 2.318 34.938 32.600 0.035 0.000 1.705 207 M HN -0.417 nan 8.290 nan 0.000 0.504 208 I N 2.439 123.007 120.570 -0.004 0.000 2.377 208 I HA 0.420 4.590 4.170 0.000 0.000 0.293 208 I C -1.084 175.188 176.117 0.259 0.000 0.987 208 I CA -0.531 60.774 61.300 0.009 0.000 1.185 208 I CB 1.106 39.104 38.000 -0.003 0.000 1.341 208 I HN 0.587 nan 8.210 nan 0.000 0.455 209 F N 4.812 124.725 119.950 -0.063 0.000 2.425 209 F HA 0.427 4.954 4.527 0.000 0.000 0.354 209 F C 0.895 176.664 175.800 -0.052 0.000 1.162 209 F CA -1.396 56.575 58.000 -0.049 0.000 1.250 209 F CB 0.178 39.155 39.000 -0.039 0.000 1.579 209 F HN 0.456 nan 8.300 nan 0.000 0.589 210 A N 2.234 125.125 122.820 0.119 0.000 2.404 210 A HA 0.510 4.830 4.320 0.000 0.000 0.273 210 A C 0.470 178.065 177.584 0.017 0.000 1.144 210 A CA -0.245 51.828 52.037 0.059 0.000 0.806 210 A CB 0.031 19.058 19.000 0.045 0.000 1.080 210 A HN 0.509 nan 8.150 nan 0.000 0.509 211 S N 1.424 117.141 115.700 0.027 0.000 2.586 211 S HA 0.530 5.000 4.470 0.000 0.000 0.274 211 S C -0.269 174.360 174.600 0.047 0.000 1.281 211 S CA -0.290 57.859 58.200 -0.084 0.000 1.035 211 S CB -0.108 63.052 63.200 -0.066 0.000 0.962 211 S HN 0.815 nan 8.310 nan 0.000 0.512 212 F N -0.507 119.440 119.950 -0.005 0.000 3.039 212 F HA -0.144 4.383 4.527 0.000 0.000 0.287 212 F C -0.096 175.691 175.800 -0.021 0.000 0.956 212 F CA -0.217 57.773 58.000 -0.016 0.000 0.971 212 F CB -1.643 37.345 39.000 -0.020 0.000 0.943 212 F HN 0.385 nan 8.300 nan 0.000 0.766 213 I N 0.913 121.527 120.570 0.073 0.000 2.371 213 I HA 0.189 4.359 4.170 0.000 0.000 0.290 213 I C 1.294 177.426 176.117 0.025 0.000 1.028 213 I CA 0.169 61.494 61.300 0.042 0.000 1.345 213 I CB 1.411 39.417 38.000 0.009 0.000 1.407 213 I HN 0.345 nan 8.210 nan 0.000 0.501 214 R N 2.358 122.868 120.500 0.017 0.000 2.435 214 R HA 0.217 4.557 4.340 0.000 0.000 0.221 214 R C 0.392 176.680 176.300 -0.020 0.000 0.885 214 R CA 0.064 56.158 56.100 -0.010 0.000 1.018 214 R CB 0.522 30.812 30.300 -0.016 0.000 1.259 214 R HN 0.466 nan 8.270 nan 0.000 0.597 215 S N -0.291 115.403 115.700 -0.009 0.000 2.621 215 S HA 0.526 4.996 4.470 0.000 0.000 0.302 215 S C 0.731 175.326 174.600 -0.008 0.000 1.093 215 S CA -0.352 57.842 58.200 -0.011 0.000 1.017 215 S CB 1.875 65.072 63.200 -0.005 0.000 1.077 215 S HN 0.271 nan 8.310 nan 0.000 0.517 216 A N 1.281 124.096 122.820 -0.009 0.000 1.877 216 A HA -0.123 4.197 4.320 0.000 0.000 0.216 216 A C 1.859 179.442 177.584 -0.001 0.000 1.186 216 A CA 1.759 53.793 52.037 -0.006 0.000 0.620 216 A CB -0.637 18.360 19.000 -0.006 0.000 0.822 216 A HN 0.901 nan 8.150 nan 0.000 0.443 217 E N -0.460 119.740 120.200 -0.001 0.000 2.204 217 E HA -0.205 4.145 4.350 0.000 0.000 0.194 217 E C 2.065 178.669 176.600 0.007 0.000 0.989 217 E CA 1.020 57.421 56.400 0.003 0.000 0.824 217 E CB -0.118 29.584 29.700 0.002 0.000 0.756 217 E HN 0.774 nan 8.360 nan 0.000 0.477 218 Q N -0.125 119.679 119.800 0.007 0.000 2.167 218 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 218 Q C 2.272 178.282 176.000 0.016 0.000 0.970 218 Q CA 1.322 57.133 55.803 0.013 0.000 0.855 218 Q CB 0.231 28.979 28.738 0.017 0.000 0.911 218 Q HN 0.208 nan 8.270 nan 0.000 0.438 219 V N 0.344 120.265 119.914 0.012 0.000 2.490 219 V HA -0.213 3.907 4.120 0.000 0.000 0.250 219 V C 2.194 178.296 176.094 0.012 0.000 1.061 219 V CA 1.853 64.160 62.300 0.012 0.000 1.064 219 V CB -1.331 30.496 31.823 0.007 0.000 0.670 219 V HN 0.488 nan 8.190 nan 0.000 0.461 220 G N 0.287 109.094 108.800 0.011 0.000 2.459 220 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 220 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 220 G C 1.206 176.114 174.900 0.013 0.000 1.183 220 G CA 1.108 46.215 45.100 0.011 0.000 0.776 220 G HN 0.507 nan 8.290 nan 0.000 0.552 221 D N 0.272 120.681 120.400 0.015 0.000 2.133 221 D HA -0.126 4.514 4.640 0.000 0.000 0.195 221 D C 2.719 179.031 176.300 0.020 0.000 0.997 221 D CA 1.083 55.093 54.000 0.018 0.000 0.840 221 D CB -0.540 40.272 40.800 0.020 0.000 0.947 221 D HN 0.246 nan 8.370 nan 0.000 0.452 222 V N 0.627 120.553 119.914 0.020 0.000 2.358 222 V HA -0.194 3.926 4.120 0.000 0.000 0.246 222 V C 2.570 178.673 176.094 0.015 0.000 1.047 222 V CA 1.515 63.827 62.300 0.020 0.000 1.035 222 V CB -0.428 31.409 31.823 0.022 0.000 0.658 222 V HN 0.100 nan 8.190 nan 0.000 0.452 223 R N 0.298 120.806 120.500 0.013 0.000 2.073 223 R HA -0.181 4.159 4.340 0.000 0.000 0.234 223 R C 2.503 178.809 176.300 0.011 0.000 1.134 223 R CA 1.715 57.821 56.100 0.010 0.000 0.952 223 R CB -0.294 30.012 30.300 0.010 0.000 0.850 223 R HN 0.329 nan 8.270 nan 0.000 0.433 224 K N -0.031 120.376 120.400 0.013 0.000 2.152 224 K HA -0.139 4.181 4.320 0.000 0.000 0.206 224 K C 1.770 178.380 176.600 0.016 0.000 1.048 224 K CA 1.434 57.729 56.287 0.014 0.000 0.933 224 K CB -0.090 32.419 32.500 0.015 0.000 0.721 224 K HN 0.296 nan 8.250 nan 0.000 0.447 225 A N 0.995 123.826 122.820 0.018 0.000 1.968 225 A HA -0.071 4.249 4.320 0.000 0.000 0.217 225 A C 2.076 179.671 177.584 0.018 0.000 1.169 225 A CA 0.816 52.867 52.037 0.023 0.000 0.638 225 A CB -0.368 18.649 19.000 0.028 0.000 0.812 225 A HN 0.282 nan 8.150 nan 0.000 0.446 226 L N -0.968 120.261 121.223 0.010 0.000 2.265 226 L HA 0.077 4.417 4.340 0.000 0.000 0.215 226 L C 1.480 178.351 176.870 0.002 0.000 1.117 226 L CA 0.536 55.377 54.840 0.001 0.000 0.782 226 L CB -0.858 41.198 42.059 -0.005 0.000 0.914 226 L HN 0.667 nan 8.230 nan 0.000 0.441 227 G N -0.513 108.291 108.800 0.007 0.000 2.855 227 G HA2 -0.225 3.735 3.960 0.000 0.000 0.352 227 G HA3 -0.225 3.735 3.960 0.000 0.000 0.352 227 G C -2.157 172.745 174.900 0.004 0.000 1.415 227 G CA -0.316 44.788 45.100 0.007 0.000 0.871 227 G HN 0.075 nan 8.290 nan 0.000 0.543 228 P HA 0.113 nan 4.420 nan 0.000 0.227 228 P C 1.537 178.837 177.300 0.001 0.000 1.161 228 P CA 1.007 64.109 63.100 0.004 0.000 0.788 228 P CB 0.125 31.829 31.700 0.006 0.000 0.822 229 K N -0.455 119.944 120.400 -0.002 0.000 2.515 229 K HA 0.075 4.395 4.320 0.000 0.000 0.196 229 K C 1.304 177.896 176.600 -0.013 0.000 1.038 229 K CA 1.042 57.325 56.287 -0.007 0.000 0.967 229 K CB -0.367 32.128 32.500 -0.009 0.000 0.780 229 K HN 0.161 nan 8.250 nan 0.000 0.483 230 G N 1.668 110.460 108.800 -0.012 0.000 4.637 230 G HA2 0.002 3.962 3.960 0.000 0.000 0.294 230 G HA3 0.002 3.962 3.960 0.000 0.000 0.294 230 G C 0.746 175.640 174.900 -0.009 0.000 1.215 230 G CA -0.491 44.598 45.100 -0.018 0.000 0.943 230 G HN 0.164 nan 8.290 nan 0.000 0.572 231 R N -0.655 119.843 120.500 -0.003 0.000 2.285 231 R HA 0.038 4.378 4.340 0.000 0.000 0.213 231 R C 0.181 176.483 176.300 0.003 0.000 1.068 231 R CA 1.056 57.158 56.100 0.002 0.000 1.004 231 R CB 0.123 30.426 30.300 0.005 0.000 0.873 231 R HN 0.094 nan 8.270 nan 0.000 0.467 232 D N 0.660 121.060 120.400 0.000 0.000 2.407 232 D HA 0.205 4.845 4.640 0.000 0.000 0.208 232 D C 0.318 176.619 176.300 0.001 0.000 1.083 232 D CA -0.074 53.928 54.000 0.004 0.000 0.844 232 D CB 0.430 41.233 40.800 0.005 0.000 0.967 232 D HN 0.187 nan 8.370 nan 0.000 0.506 233 I N 1.799 122.365 120.570 -0.008 0.000 2.598 233 I HA -0.006 4.164 4.170 0.000 0.000 0.284 233 I C 0.912 177.030 176.117 0.002 0.000 1.140 233 I CA 0.123 61.416 61.300 -0.013 0.000 1.420 233 I CB 0.639 38.620 38.000 -0.031 0.000 1.387 233 I HN -0.302 nan 8.210 nan 0.000 0.553 234 M N 6.923 126.530 119.600 0.012 0.000 2.217 234 M HA 0.269 4.749 4.480 0.000 0.000 0.352 234 M C -0.333 175.995 176.300 0.048 0.000 1.376 234 M CA 0.174 55.495 55.300 0.034 0.000 1.107 234 M CB 0.468 33.098 32.600 0.050 0.000 1.723 234 M HN 0.418 nan 8.290 nan 0.000 0.461 235 I N 5.010 125.607 120.570 0.045 0.000 2.297 235 I HA 0.227 4.397 4.170 0.000 0.000 0.291 235 I C -0.371 175.782 176.117 0.061 0.000 1.033 235 I CA -0.494 60.838 61.300 0.053 0.000 1.253 235 I CB 0.678 38.697 38.000 0.030 0.000 1.396 235 I HN 0.444 nan 8.210 nan 0.000 0.476 236 I N 6.168 126.800 120.570 0.103 0.000 2.307 236 I HA 0.177 4.347 4.170 0.000 0.000 0.289 236 I C 0.057 176.159 176.117 -0.025 0.000 1.021 236 I CA -0.582 60.731 61.300 0.022 0.000 1.224 236 I CB 0.951 38.925 38.000 -0.042 0.000 1.376 236 I HN 0.523 nan 8.210 nan 0.000 0.470 237 C N 6.730 126.002 119.300 -0.048 0.000 2.566 237 C HA 0.177 4.637 4.460 0.000 0.000 0.393 237 C C 1.045 175.971 174.990 -0.106 0.000 1.309 237 C CA -0.718 58.267 59.018 -0.054 0.000 1.801 237 C CB -0.756 26.963 27.740 -0.036 0.000 2.493 237 C HN 0.587 nan 8.230 nan 0.000 0.575 238 K N 3.993 124.323 120.400 -0.117 0.000 2.312 238 K HA 0.383 4.703 4.320 0.000 0.000 0.287 238 K C -0.282 176.234 176.600 -0.141 0.000 1.062 238 K CA -0.116 56.072 56.287 -0.165 0.000 0.934 238 K CB 0.543 32.923 32.500 -0.201 0.000 1.027 238 K HN 0.508 nan 8.250 nan 0.000 0.478 239 I N 3.818 124.314 120.570 -0.124 0.000 2.297 239 I HA 0.079 4.249 4.170 0.000 0.000 0.291 239 I C 0.674 176.731 176.117 -0.099 0.000 1.033 239 I CA 0.359 61.606 61.300 -0.088 0.000 1.253 239 I CB 0.821 38.785 38.000 -0.060 0.000 1.396 239 I HN 0.782 nan 8.210 nan 0.000 0.476 240 E N 4.082 124.224 120.200 -0.098 0.000 2.572 240 E HA 0.069 4.419 4.350 0.000 0.000 0.220 240 E C -0.279 176.336 176.600 0.025 0.000 0.945 240 E CA -0.051 56.284 56.400 -0.108 0.000 1.070 240 E CB 0.765 30.242 29.700 -0.372 0.000 1.090 240 E HN 0.735 nan 8.360 nan 0.000 0.506 241 N N -0.992 117.742 118.700 0.056 0.000 2.972 241 N HA 0.008 4.748 4.740 0.000 0.000 0.262 241 N C 0.352 175.916 175.510 0.091 0.000 1.478 241 N CA -0.582 52.530 53.050 0.104 0.000 0.841 241 N CB 0.228 38.799 38.487 0.139 0.000 1.512 241 N HN -0.033 nan 8.380 nan 0.000 0.548 242 H N -1.437 117.637 119.070 0.006 0.000 2.436 242 H HA 0.146 4.702 4.556 0.000 0.000 0.294 242 H C 0.827 176.155 175.328 -0.001 0.000 1.048 242 H CA 1.354 57.401 56.048 -0.002 0.000 1.353 242 H CB 0.101 29.858 29.762 -0.008 0.000 1.414 242 H HN 0.529 nan 8.280 nan 0.000 0.536 243 Q N 0.767 120.222 119.800 -0.575 0.000 2.297 243 Q HA -0.007 4.333 4.340 0.000 0.000 0.208 243 Q C 2.457 178.355 176.000 -0.171 0.000 0.981 243 Q CA 1.452 57.009 55.803 -0.410 0.000 0.876 243 Q CB -0.202 28.367 28.738 -0.281 0.000 0.921 243 Q HN 0.728 nan 8.270 nan 0.000 0.446 244 G N -0.601 108.142 108.800 -0.096 0.000 2.404 244 G HA2 -0.143 3.817 3.960 0.000 0.000 0.213 244 G HA3 -0.143 3.817 3.960 0.000 0.000 0.213 244 G C 1.419 176.295 174.900 -0.040 0.000 1.189 244 G CA 0.696 45.769 45.100 -0.046 0.000 0.796 244 G HN 0.267 nan 8.290 nan 0.000 0.532 245 V N 0.671 120.570 119.914 -0.025 0.000 2.332 245 V HA -0.265 3.855 4.120 0.000 0.000 0.248 245 V C 2.723 178.806 176.094 -0.018 0.000 1.055 245 V CA 2.280 64.574 62.300 -0.011 0.000 1.038 245 V CB -0.826 31.007 31.823 0.017 0.000 0.651 245 V HN 0.408 nan 8.190 nan 0.000 0.450 246 Q N 0.636 120.416 119.800 -0.034 0.000 2.030 246 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 246 Q C 1.856 177.835 176.000 -0.035 0.000 0.986 246 Q CA 1.875 57.657 55.803 -0.034 0.000 0.843 246 Q CB -0.146 28.554 28.738 -0.064 0.000 0.904 246 Q HN 0.668 nan 8.270 nan 0.000 0.420 247 N N 0.292 118.965 118.700 -0.044 0.000 2.313 247 N HA -0.020 4.720 4.740 0.000 0.000 0.207 247 N C 1.049 176.542 175.510 -0.028 0.000 1.141 247 N CA -0.063 52.966 53.050 -0.035 0.000 0.830 247 N CB 0.245 38.709 38.487 -0.038 0.000 1.008 247 N HN 0.258 nan 8.380 nan 0.000 0.481 248 I N 1.626 122.180 120.570 -0.026 0.000 2.248 248 I HA -0.300 3.870 4.170 0.000 0.000 0.248 248 I C 1.634 177.738 176.117 -0.022 0.000 1.107 248 I CA 1.705 62.990 61.300 -0.024 0.000 1.373 248 I CB -0.028 37.958 38.000 -0.022 0.000 1.055 248 I HN 0.038 nan 8.210 nan 0.000 0.418 249 D N -0.289 120.098 120.400 -0.021 0.000 2.084 249 D HA -0.159 4.481 4.640 0.000 0.000 0.196 249 D C 2.496 178.787 176.300 -0.016 0.000 0.985 249 D CA 1.886 55.875 54.000 -0.019 0.000 0.826 249 D CB -0.422 40.366 40.800 -0.020 0.000 0.978 249 D HN 0.510 nan 8.370 nan 0.000 0.456 250 S N 0.209 115.899 115.700 -0.016 0.000 2.400 250 S HA -0.128 4.342 4.470 0.000 0.000 0.232 250 S C 2.272 176.865 174.600 -0.012 0.000 1.025 250 S CA 0.658 58.850 58.200 -0.013 0.000 0.993 250 S CB -0.606 62.586 63.200 -0.014 0.000 0.808 250 S HN 0.259 nan 8.310 nan 0.000 0.478 251 I N 1.156 121.717 120.570 -0.015 0.000 2.202 251 I HA -0.105 4.065 4.170 0.000 0.000 0.242 251 I C 2.471 178.580 176.117 -0.012 0.000 1.091 251 I CA 1.327 62.619 61.300 -0.014 0.000 1.368 251 I CB -0.368 37.621 38.000 -0.018 0.000 1.058 251 I HN 0.296 nan 8.210 nan 0.000 0.410 252 I N 0.841 121.402 120.570 -0.015 0.000 2.179 252 I HA -0.305 3.865 4.170 0.000 0.000 0.242 252 I C 2.531 178.644 176.117 -0.006 0.000 1.088 252 I CA 1.639 62.932 61.300 -0.013 0.000 1.357 252 I CB -0.428 37.563 38.000 -0.015 0.000 1.051 252 I HN 0.282 nan 8.210 nan 0.000 0.409 253 E N 1.054 121.251 120.200 -0.006 0.000 2.396 253 E HA -0.235 4.115 4.350 0.000 0.000 0.200 253 E C 1.666 178.266 176.600 0.001 0.000 1.023 253 E CA 1.349 57.748 56.400 -0.002 0.000 0.857 253 E CB 0.081 29.779 29.700 -0.003 0.000 0.775 253 E HN 0.413 nan 8.360 nan 0.000 0.525 254 E N -0.423 119.777 120.200 0.000 0.000 2.676 254 E HA 0.108 4.458 4.350 0.000 0.000 0.225 254 E C -0.415 176.187 176.600 0.004 0.000 0.944 254 E CA 0.371 56.773 56.400 0.003 0.000 1.156 254 E CB 1.036 30.737 29.700 0.001 0.000 1.117 254 E HN 0.250 nan 8.360 nan 0.000 0.523 255 S N -0.634 115.068 115.700 0.003 0.000 2.715 255 S HA 0.351 4.821 4.470 0.000 0.000 0.307 255 S C 0.373 174.978 174.600 0.008 0.000 1.119 255 S CA -0.688 57.514 58.200 0.005 0.000 0.937 255 S CB 1.770 64.969 63.200 -0.003 0.000 1.150 255 S HN -0.164 nan 8.310 nan 0.000 0.521 256 D N 0.230 120.637 120.400 0.013 0.000 2.350 256 D HA 0.329 4.969 4.640 0.000 0.000 0.213 256 D C 0.842 177.151 176.300 0.015 0.000 1.031 256 D CA 0.826 54.837 54.000 0.019 0.000 0.861 256 D CB 0.525 41.342 40.800 0.029 0.000 0.926 256 D HN 0.818 nan 8.370 nan 0.000 0.520 257 G N 0.113 108.914 108.800 0.000 0.000 2.356 257 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 257 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 257 G C -1.912 172.958 174.900 -0.050 0.000 1.423 257 G CA -0.683 44.407 45.100 -0.018 0.000 0.806 257 G HN -0.077 nan 8.290 nan 0.000 0.527 258 I N 0.554 121.079 120.570 -0.074 0.000 2.730 258 I HA 0.563 4.733 4.170 0.000 0.000 0.298 258 I C -0.277 175.747 176.117 -0.156 0.000 1.089 258 I CA -0.827 60.413 61.300 -0.101 0.000 1.041 258 I CB 2.003 39.962 38.000 -0.067 0.000 1.235 258 I HN 0.658 nan 8.210 nan 0.000 0.423 259 M N 5.652 125.134 119.600 -0.197 0.000 2.181 259 M HA 0.426 4.906 4.480 0.000 0.000 0.323 259 M C -1.478 174.732 176.300 -0.149 0.000 1.004 259 M CA -0.676 54.490 55.300 -0.224 0.000 0.941 259 M CB 1.493 33.878 32.600 -0.358 0.000 1.579 259 M HN 0.274 nan 8.290 nan 0.000 0.427 260 V N 5.342 125.191 119.914 -0.107 0.000 2.338 260 V HA 0.266 4.386 4.120 0.000 0.000 0.255 260 V C 0.549 176.599 176.094 -0.073 0.000 1.082 260 V CA -0.350 61.906 62.300 -0.074 0.000 0.951 260 V CB 0.210 32.006 31.823 -0.044 0.000 1.102 260 V HN 0.874 nan 8.190 nan 0.000 0.489 261 A N 5.496 128.264 122.820 -0.087 0.000 2.666 261 A HA 0.410 4.730 4.320 0.000 0.000 0.312 261 A C 1.350 178.907 177.584 -0.045 0.000 1.471 261 A CA -0.443 51.547 52.037 -0.079 0.000 1.134 261 A CB -0.104 18.822 19.000 -0.123 0.000 1.129 261 A HN 0.847 nan 8.150 nan 0.000 0.539 262 R N 2.056 122.541 120.500 -0.025 0.000 2.081 262 R HA -0.107 4.233 4.340 0.000 0.000 0.235 262 R C 2.356 178.658 176.300 0.002 0.000 1.131 262 R CA 1.901 57.997 56.100 -0.007 0.000 0.960 262 R CB -0.526 29.774 30.300 0.000 0.000 0.856 262 R HN 0.703 nan 8.270 nan 0.000 0.436 263 G N 1.167 109.968 108.800 0.003 0.000 2.513 263 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 263 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 263 G C 0.880 175.795 174.900 0.026 0.000 1.160 263 G CA 1.452 46.562 45.100 0.016 0.000 0.767 263 G HN 0.291 nan 8.290 nan 0.000 0.571 264 D N 0.340 120.747 120.400 0.011 0.000 2.162 264 D HA 0.004 4.644 4.640 0.000 0.000 0.203 264 D C 2.729 179.055 176.300 0.044 0.000 0.967 264 D CA 0.277 54.297 54.000 0.033 0.000 0.840 264 D CB -0.133 40.651 40.800 -0.027 0.000 0.972 264 D HN 0.300 nan 8.370 nan 0.000 0.482 265 L N 1.185 122.420 121.223 0.019 0.000 2.042 265 L HA -0.118 4.222 4.340 0.000 0.000 0.210 265 L C 2.609 179.503 176.870 0.039 0.000 1.076 265 L CA 1.537 56.395 54.840 0.030 0.000 0.749 265 L CB -0.775 41.293 42.059 0.015 0.000 0.893 265 L HN 0.081 nan 8.230 nan 0.000 0.432 266 G N -0.871 107.950 108.800 0.036 0.000 2.535 266 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 266 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 266 G C 1.564 176.504 174.900 0.066 0.000 1.122 266 G CA 0.602 45.728 45.100 0.042 0.000 0.769 266 G HN 0.194 nan 8.290 nan 0.000 0.549 267 V N 1.243 121.206 119.914 0.081 0.000 2.287 267 V HA -0.136 3.984 4.120 0.000 0.000 0.248 267 V C 2.288 178.470 176.094 0.147 0.000 1.053 267 V CA 2.449 64.826 62.300 0.130 0.000 1.027 267 V CB -0.227 31.675 31.823 0.131 0.000 0.646 267 V HN 0.805 nan 8.190 nan 0.000 0.447 268 E N -1.393 118.834 120.200 0.046 0.000 2.810 268 E HA 0.338 4.688 4.350 0.000 0.000 0.214 268 E C -0.149 176.441 176.600 -0.016 0.000 0.980 268 E CA -0.127 56.266 56.400 -0.012 0.000 1.159 268 E CB 0.232 29.792 29.700 -0.234 0.000 1.047 268 E HN 0.504 nan 8.360 nan 0.000 0.484 269 I N 2.024 122.603 120.570 0.015 0.000 2.441 269 I HA 0.368 4.538 4.170 0.000 0.000 0.295 269 I C -2.372 173.759 176.117 0.024 0.000 0.994 269 I CA -2.951 58.356 61.300 0.011 0.000 1.144 269 I CB 1.509 39.521 38.000 0.021 0.000 1.314 269 I HN -0.188 nan 8.210 nan 0.000 0.445 270 P HA 0.007 nan 4.420 nan 0.000 0.266 270 P C 0.371 177.682 177.300 0.018 0.000 1.195 270 P CA 0.064 63.175 63.100 0.019 0.000 0.768 270 P CB 0.842 32.550 31.700 0.013 0.000 0.838 271 A N 4.308 127.139 122.820 0.017 0.000 1.865 271 A HA -0.243 4.077 4.320 0.000 0.000 0.217 271 A C 1.962 179.554 177.584 0.014 0.000 1.191 271 A CA 1.873 53.919 52.037 0.015 0.000 0.623 271 A CB -1.178 17.830 19.000 0.013 0.000 0.826 271 A HN 0.693 nan 8.150 nan 0.000 0.444 272 E N 0.755 120.962 120.200 0.011 0.000 2.130 272 E HA -0.279 4.071 4.350 0.000 0.000 0.196 272 E C 1.704 178.310 176.600 0.011 0.000 0.998 272 E CA 1.785 58.191 56.400 0.010 0.000 0.806 272 E CB -0.526 29.179 29.700 0.008 0.000 0.738 272 E HN 0.687 nan 8.360 nan 0.000 0.459 273 K N 0.619 121.025 120.400 0.011 0.000 2.057 273 K HA -0.016 4.304 4.320 0.000 0.000 0.206 273 K C 2.438 179.046 176.600 0.013 0.000 1.050 273 K CA 1.221 57.515 56.287 0.011 0.000 0.935 273 K CB -0.170 32.336 32.500 0.011 0.000 0.715 273 K HN 0.005 nan 8.250 nan 0.000 0.439 274 V N 1.613 121.535 119.914 0.015 0.000 2.453 274 V HA -0.238 3.882 4.120 0.000 0.000 0.252 274 V C 2.345 178.447 176.094 0.013 0.000 1.068 274 V CA 1.455 63.764 62.300 0.014 0.000 1.070 274 V CB -0.484 31.348 31.823 0.015 0.000 0.664 274 V HN 0.082 nan 8.190 nan 0.000 0.461 275 V N -0.304 119.618 119.914 0.014 0.000 2.287 275 V HA -0.241 3.879 4.120 0.000 0.000 0.248 275 V C 2.384 178.488 176.094 0.017 0.000 1.053 275 V CA 2.166 64.476 62.300 0.017 0.000 1.027 275 V CB -0.424 31.410 31.823 0.017 0.000 0.646 275 V HN 0.438 nan 8.190 nan 0.000 0.447 276 V N 0.084 120.006 119.914 0.013 0.000 2.427 276 V HA -0.198 3.922 4.120 0.000 0.000 0.248 276 V C 2.683 178.783 176.094 0.009 0.000 1.051 276 V CA 1.662 63.968 62.300 0.010 0.000 1.048 276 V CB -1.176 30.651 31.823 0.007 0.000 0.666 276 V HN 0.547 nan 8.190 nan 0.000 0.456 277 A N -0.282 122.544 122.820 0.009 0.000 1.884 277 A HA -0.398 3.922 4.320 0.000 0.000 0.219 277 A C 2.254 179.840 177.584 0.004 0.000 1.197 277 A CA 2.632 54.673 52.037 0.007 0.000 0.637 277 A CB -0.762 18.244 19.000 0.010 0.000 0.827 277 A HN 0.608 nan 8.150 nan 0.000 0.450 278 Q N -0.443 119.362 119.800 0.007 0.000 2.062 278 Q HA -0.297 4.043 4.340 0.000 0.000 0.209 278 Q C 2.122 178.131 176.000 0.015 0.000 0.996 278 Q CA 2.489 58.297 55.803 0.009 0.000 0.859 278 Q CB -0.203 28.544 28.738 0.016 0.000 0.920 278 Q HN 0.687 nan 8.270 nan 0.000 0.415 279 K N -0.213 120.199 120.400 0.020 0.000 2.063 279 K HA -0.159 4.161 4.320 0.000 0.000 0.208 279 K C 2.065 178.671 176.600 0.010 0.000 1.048 279 K CA 1.694 57.995 56.287 0.023 0.000 0.928 279 K CB -0.150 32.363 32.500 0.021 0.000 0.713 279 K HN 0.315 nan 8.250 nan 0.000 0.442 280 I N 0.925 121.496 120.570 0.001 0.000 2.163 280 I HA -0.276 3.894 4.170 0.000 0.000 0.240 280 I C 2.123 178.234 176.117 -0.010 0.000 1.081 280 I CA 1.102 62.397 61.300 -0.009 0.000 1.353 280 I CB -0.294 37.701 38.000 -0.009 0.000 1.054 280 I HN 0.097 nan 8.210 nan 0.000 0.407 281 L N 0.368 121.587 121.223 -0.007 0.000 2.083 281 L HA -0.207 4.133 4.340 0.000 0.000 0.209 281 L C 2.561 179.427 176.870 -0.006 0.000 1.083 281 L CA 1.622 56.455 54.840 -0.012 0.000 0.752 281 L CB -0.596 41.453 42.059 -0.017 0.000 0.899 281 L HN 0.278 nan 8.230 nan 0.000 0.433 282 I N -0.762 119.812 120.570 0.007 0.000 2.353 282 I HA -0.212 3.958 4.170 0.000 0.000 0.248 282 I C 2.560 178.695 176.117 0.031 0.000 1.119 282 I CA 0.960 62.276 61.300 0.027 0.000 1.417 282 I CB -0.071 37.960 38.000 0.051 0.000 1.078 282 I HN 0.124 nan 8.210 nan 0.000 0.421 283 S N 0.242 115.947 115.700 0.007 0.000 2.395 283 S HA -0.100 4.370 4.470 0.000 0.000 0.225 283 S C 1.932 176.507 174.600 -0.041 0.000 1.027 283 S CA 0.883 59.065 58.200 -0.030 0.000 0.965 283 S CB -0.085 63.080 63.200 -0.058 0.000 0.812 283 S HN 0.308 nan 8.310 nan 0.000 0.482 284 K N 0.291 120.673 120.400 -0.030 0.000 2.152 284 K HA -0.071 4.249 4.320 0.000 0.000 0.206 284 K C 2.010 178.594 176.600 -0.026 0.000 1.048 284 K CA 1.185 57.453 56.287 -0.032 0.000 0.933 284 K CB -0.254 32.231 32.500 -0.026 0.000 0.721 284 K HN 0.342 nan 8.250 nan 0.000 0.447 285 C N 0.325 119.616 119.300 -0.014 0.000 2.495 285 C HA 0.035 4.495 4.460 0.000 0.000 0.275 285 C C 1.949 176.941 174.990 0.003 0.000 1.392 285 C CA 0.325 59.340 59.018 -0.006 0.000 1.766 285 C CB -1.080 26.660 27.740 -0.001 0.000 1.933 285 C HN 0.521 nan 8.230 nan 0.000 0.519 286 N N 0.556 119.261 118.700 0.009 0.000 2.250 286 N HA -0.082 4.658 4.740 0.000 0.000 0.181 286 N C 1.513 176.995 175.510 -0.047 0.000 1.017 286 N CA 0.941 54.005 53.050 0.023 0.000 0.866 286 N CB -0.010 38.526 38.487 0.082 0.000 0.985 286 N HN 0.248 nan 8.380 nan 0.000 0.429 287 V N 1.082 120.951 119.914 -0.075 0.000 2.548 287 V HA -0.076 4.044 4.120 0.000 0.000 0.249 287 V C 2.218 178.271 176.094 -0.068 0.000 1.055 287 V CA 1.604 63.842 62.300 -0.103 0.000 1.065 287 V CB -0.663 31.102 31.823 -0.098 0.000 0.681 287 V HN 0.327 nan 8.190 nan 0.000 0.462 288 A N -0.398 122.398 122.820 -0.039 0.000 2.014 288 A HA 0.259 4.579 4.320 0.000 0.000 0.218 288 A C 2.206 179.786 177.584 -0.008 0.000 1.163 288 A CA 1.438 53.464 52.037 -0.018 0.000 0.652 288 A CB -0.585 18.407 19.000 -0.012 0.000 0.808 288 A HN 1.172 nan 8.150 nan 0.000 0.449 289 G N -1.142 107.651 108.800 -0.013 0.000 2.179 289 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 289 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 289 G C 0.212 175.126 174.900 0.025 0.000 0.977 289 G CA 0.657 45.761 45.100 0.006 0.000 0.641 289 G HN 0.617 nan 8.290 nan 0.000 0.533 290 K N 1.664 122.074 120.400 0.017 0.000 2.143 290 K HA 0.488 4.808 4.320 0.000 0.000 0.272 290 K C -2.154 174.456 176.600 0.016 0.000 1.001 290 K CA -1.985 54.313 56.287 0.019 0.000 0.915 290 K CB 1.296 33.803 32.500 0.012 0.000 1.047 290 K HN 0.005 nan 8.250 nan 0.000 0.458 291 P HA -0.146 nan 4.420 nan 0.000 0.268 291 P C -0.759 176.537 177.300 -0.008 0.000 1.189 291 P CA 0.031 63.140 63.100 0.014 0.000 0.771 291 P CB 0.533 32.245 31.700 0.022 0.000 0.822 292 V N 3.844 123.751 119.914 -0.012 0.000 2.808 292 V HA 0.499 4.619 4.120 0.000 0.000 0.308 292 V C -0.825 175.243 176.094 -0.043 0.000 1.099 292 V CA -0.873 61.406 62.300 -0.034 0.000 0.920 292 V CB 1.899 33.714 31.823 -0.013 0.000 1.014 292 V HN 0.271 nan 8.190 nan 0.000 0.425 293 I N 5.883 126.402 120.570 -0.085 0.000 2.389 293 I HA 0.400 4.570 4.170 0.000 0.000 0.288 293 I C -0.025 176.049 176.117 -0.071 0.000 0.999 293 I CA -0.391 60.857 61.300 -0.086 0.000 1.129 293 I CB 1.582 39.484 38.000 -0.164 0.000 1.288 293 I HN 0.632 nan 8.210 nan 0.000 0.444 294 C N 6.090 125.368 119.300 -0.037 0.000 2.555 294 C HA 0.498 4.958 4.460 0.000 0.000 0.385 294 C C 1.555 176.529 174.990 -0.027 0.000 1.296 294 C CA -0.018 58.984 59.018 -0.026 0.000 1.757 294 C CB -0.684 27.051 27.740 -0.008 0.000 2.445 294 C HN 0.979 nan 8.230 nan 0.000 0.571 295 A N 4.958 127.756 122.820 -0.036 0.000 1.862 295 A HA 0.284 4.604 4.320 0.000 0.000 0.211 295 A C 1.086 178.665 177.584 -0.009 0.000 1.220 295 A CA 1.352 53.365 52.037 -0.041 0.000 0.616 295 A CB -0.582 18.374 19.000 -0.072 0.000 0.878 295 A HN 0.828 nan 8.150 nan 0.000 0.453 296 T N -3.368 111.184 114.554 -0.005 0.000 2.926 296 T HA 0.524 4.874 4.350 0.000 0.000 0.289 296 T C -0.257 174.454 174.700 0.018 0.000 1.054 296 T CA -0.373 61.733 62.100 0.010 0.000 1.015 296 T CB 1.409 70.279 68.868 0.004 0.000 1.167 296 T HN 0.347 nan 8.240 nan 0.000 0.526 297 Q N 0.006 119.822 119.800 0.027 0.000 2.437 297 Q HA -0.154 4.186 4.340 0.000 0.000 0.274 297 Q C -0.446 175.570 176.000 0.026 0.000 1.165 297 Q CA 0.448 56.268 55.803 0.029 0.000 0.925 297 Q CB -1.171 27.581 28.738 0.023 0.000 1.327 297 Q HN 0.564 nan 8.270 nan 0.000 0.505 298 M N 0.528 120.145 119.600 0.028 0.000 2.185 298 M HA 0.133 4.613 4.480 0.000 0.000 0.357 298 M C 0.882 177.196 176.300 0.023 0.000 1.260 298 M CA 0.117 55.431 55.300 0.022 0.000 1.124 298 M CB 0.667 33.282 32.600 0.025 0.000 1.600 298 M HN 0.336 nan 8.290 nan 0.000 0.467 299 L N 2.160 123.386 121.223 0.005 0.000 3.739 299 L HA -0.285 4.055 4.340 0.000 0.000 0.442 299 L C 1.424 178.296 176.870 0.004 0.000 1.241 299 L CA 0.245 55.075 54.840 -0.016 0.000 0.819 299 L CB -1.313 40.734 42.059 -0.021 0.000 1.679 299 L HN 0.810 nan 8.230 nan 0.000 0.889 300 E N 0.626 120.838 120.200 0.021 0.000 2.118 300 E HA -0.242 4.108 4.350 0.000 0.000 0.195 300 E C 1.979 178.638 176.600 0.099 0.000 0.992 300 E CA 1.653 58.088 56.400 0.059 0.000 0.804 300 E CB 0.121 29.856 29.700 0.058 0.000 0.741 300 E HN 0.767 nan 8.360 nan 0.000 0.458 301 S N -0.277 115.449 115.700 0.043 0.000 2.515 301 S HA -0.040 4.430 4.470 0.000 0.000 0.231 301 S C 1.704 176.257 174.600 -0.078 0.000 0.987 301 S CA 0.394 58.598 58.200 0.007 0.000 0.936 301 S CB -0.070 63.066 63.200 -0.106 0.000 0.766 301 S HN 0.217 nan 8.310 nan 0.000 0.528 302 M N 1.679 121.264 119.600 -0.026 0.000 2.628 302 M HA 0.055 4.535 4.480 0.000 0.000 0.232 302 M C 1.174 177.565 176.300 0.153 0.000 1.128 302 M CA 0.420 55.713 55.300 -0.012 0.000 1.040 302 M CB -0.616 31.952 32.600 -0.053 0.000 1.608 302 M HN 0.386 nan 8.290 nan 0.000 0.507 303 T N 0.053 114.746 114.554 0.233 0.000 2.915 303 T HA -0.144 4.206 4.350 0.000 0.000 0.269 303 T C 0.866 175.818 174.700 0.420 0.000 1.071 303 T CA 1.263 63.543 62.100 0.300 0.000 1.132 303 T CB -0.133 68.904 68.868 0.281 0.000 0.878 303 T HN 0.674 nan 8.240 nan 0.000 0.479 304 Y N -0.608 119.787 120.300 0.158 0.000 2.858 304 Y HA 0.502 5.052 4.550 0.000 0.000 0.270 304 Y C -0.742 175.296 175.900 0.230 0.000 1.063 304 Y CA -1.972 56.242 58.100 0.190 0.000 1.263 304 Y CB -0.962 37.554 38.460 0.094 0.000 1.378 304 Y HN -0.007 nan 8.280 nan 0.000 0.578 305 N N 3.206 121.799 118.700 -0.178 0.000 2.272 305 N HA 0.395 5.136 4.740 0.000 0.000 0.305 305 N C -2.431 172.735 175.510 -0.573 0.000 1.103 305 N CA -1.996 50.867 53.050 -0.311 0.000 0.791 305 N CB 1.873 40.104 38.487 -0.428 0.000 1.356 305 N HN -0.197 nan 8.380 nan 0.000 0.486 306 P HA -0.063 nan 4.420 nan 0.000 0.226 306 P C -0.445 176.542 177.300 -0.522 0.000 1.153 306 P CA 1.038 63.521 63.100 -1.028 0.000 0.777 306 P CB 0.573 31.955 31.700 -0.529 0.000 0.794 307 R N -0.314 119.963 120.500 -0.373 0.000 2.626 307 R HA 0.432 4.772 4.340 0.000 0.000 0.274 307 R C -2.680 173.420 176.300 -0.334 0.000 1.031 307 R CA -1.845 54.078 56.100 -0.296 0.000 0.898 307 R CB 2.538 32.732 30.300 -0.176 0.000 1.222 307 R HN -0.049 nan 8.270 nan 0.000 0.455 308 P HA 0.148 nan 4.420 nan 0.000 0.284 308 P C -0.736 176.401 177.300 -0.271 0.000 1.292 308 P CA -0.454 62.432 63.100 -0.356 0.000 0.800 308 P CB 0.855 32.283 31.700 -0.452 0.000 1.188 309 T N -2.719 111.724 114.554 -0.185 0.000 2.909 309 T HA 0.263 4.613 4.350 0.000 0.000 0.286 309 T C 1.257 175.899 174.700 -0.098 0.000 1.002 309 T CA -0.534 61.493 62.100 -0.122 0.000 1.074 309 T CB 1.029 69.848 68.868 -0.082 0.000 0.984 309 T HN 0.315 nan 8.240 nan 0.000 0.495 310 R N 2.438 122.898 120.500 -0.066 0.000 2.174 310 R HA -0.168 4.172 4.340 0.000 0.000 0.253 310 R C 2.127 178.414 176.300 -0.022 0.000 1.165 310 R CA 2.381 58.460 56.100 -0.035 0.000 0.984 310 R CB -1.263 29.026 30.300 -0.019 0.000 0.873 310 R HN 0.857 nan 8.270 nan 0.000 0.456 311 A N 0.054 122.859 122.820 -0.025 0.000 1.855 311 A HA -0.053 4.267 4.320 0.000 0.000 0.213 311 A C 2.036 179.611 177.584 -0.015 0.000 1.195 311 A CA 1.290 53.320 52.037 -0.012 0.000 0.610 311 A CB -0.542 18.453 19.000 -0.009 0.000 0.837 311 A HN 0.494 nan 8.150 nan 0.000 0.444 312 E N -0.391 119.788 120.200 -0.035 0.000 2.187 312 E HA -0.179 4.171 4.350 0.000 0.000 0.199 312 E C 1.892 178.472 176.600 -0.034 0.000 1.004 312 E CA 1.525 57.901 56.400 -0.040 0.000 0.813 312 E CB -0.242 29.415 29.700 -0.071 0.000 0.736 312 E HN 0.396 nan 8.360 nan 0.000 0.468 313 V N 0.266 120.157 119.914 -0.039 0.000 2.255 313 V HA -0.260 3.860 4.120 0.000 0.000 0.243 313 V C 2.416 178.522 176.094 0.020 0.000 1.038 313 V CA 1.772 64.067 62.300 -0.008 0.000 1.008 313 V CB -0.659 31.168 31.823 0.007 0.000 0.645 313 V HN 0.408 nan 8.190 nan 0.000 0.449 314 S N 0.685 116.403 115.700 0.030 0.000 2.374 314 S HA -0.346 4.124 4.470 0.000 0.000 0.227 314 S C 1.850 176.486 174.600 0.060 0.000 1.037 314 S CA 2.401 60.637 58.200 0.059 0.000 1.024 314 S CB -0.736 62.496 63.200 0.054 0.000 0.861 314 S HN 0.693 nan 8.310 nan 0.000 0.456 315 D N 0.419 120.840 120.400 0.035 0.000 2.149 315 D HA -0.096 4.544 4.640 0.000 0.000 0.198 315 D C 1.750 178.064 176.300 0.023 0.000 0.990 315 D CA 1.513 55.531 54.000 0.031 0.000 0.839 315 D CB -0.245 40.565 40.800 0.016 0.000 0.948 315 D HN 0.380 nan 8.370 nan 0.000 0.460 316 V N 0.532 120.450 119.914 0.008 0.000 2.302 316 V HA -0.083 4.037 4.120 0.000 0.000 0.243 316 V C 2.634 178.694 176.094 -0.056 0.000 1.036 316 V CA 1.471 63.762 62.300 -0.014 0.000 1.020 316 V CB -1.002 30.816 31.823 -0.008 0.000 0.657 316 V HN 0.340 nan 8.190 nan 0.000 0.453 317 A N 0.822 123.606 122.820 -0.060 0.000 1.884 317 A HA -0.304 4.016 4.320 0.000 0.000 0.219 317 A C 2.055 179.519 177.584 -0.200 0.000 1.197 317 A CA 2.440 54.366 52.037 -0.185 0.000 0.637 317 A CB -0.821 18.170 19.000 -0.016 0.000 0.827 317 A HN 0.619 nan 8.150 nan 0.000 0.450 318 N N 0.063 118.830 118.700 0.111 0.000 2.244 318 N HA -0.078 4.662 4.740 0.000 0.000 0.183 318 N C 1.933 177.528 175.510 0.141 0.000 1.016 318 N CA 1.286 54.500 53.050 0.272 0.000 0.866 318 N CB -0.491 38.126 38.487 0.216 0.000 0.980 318 N HN 0.508 nan 8.380 nan 0.000 0.430 319 A N 1.053 123.898 122.820 0.042 0.000 1.892 319 A HA -0.126 4.194 4.320 0.000 0.000 0.218 319 A C 2.507 180.089 177.584 -0.003 0.000 1.188 319 A CA 1.523 53.572 52.037 0.021 0.000 0.631 319 A CB -0.797 18.201 19.000 -0.003 0.000 0.822 319 A HN 0.117 nan 8.150 nan 0.000 0.447 320 V N -1.334 118.518 119.914 -0.104 0.000 2.453 320 V HA -0.182 3.938 4.120 0.000 0.000 0.247 320 V C 2.282 178.320 176.094 -0.094 0.000 1.048 320 V CA 1.690 63.890 62.300 -0.166 0.000 1.049 320 V CB -0.998 30.640 31.823 -0.309 0.000 0.672 320 V HN 0.512 nan 8.190 nan 0.000 0.457 321 F N 1.260 121.222 119.950 0.020 0.000 2.171 321 F HA -0.121 4.406 4.527 0.000 0.000 0.300 321 F C 2.190 178.064 175.800 0.124 0.000 1.090 321 F CA 1.376 59.411 58.000 0.057 0.000 1.293 321 F CB -1.221 37.812 39.000 0.055 0.000 1.013 321 F HN 0.267 nan 8.300 nan 0.000 0.486 322 N N -0.943 117.933 118.700 0.295 0.000 2.166 322 N HA -0.009 4.731 4.740 0.000 0.000 0.186 322 N C 1.311 177.008 175.510 0.311 0.000 1.019 322 N CA 1.002 54.193 53.050 0.235 0.000 0.856 322 N CB -0.233 38.340 38.487 0.144 0.000 0.993 322 N HN 0.356 nan 8.380 nan 0.000 0.426 323 G N -0.237 108.709 108.800 0.244 0.000 2.157 323 G HA2 -0.028 3.932 3.960 0.000 0.000 0.114 323 G HA3 -0.028 3.932 3.960 0.000 0.000 0.114 323 G C -0.081 174.890 174.900 0.119 0.000 1.041 323 G CA -0.190 45.064 45.100 0.256 0.000 0.714 323 G HN 0.481 nan 8.290 nan 0.000 0.492 324 A N -0.179 122.676 122.820 0.058 0.000 2.507 324 A HA 0.520 4.840 4.320 0.000 0.000 0.235 324 A C 1.096 178.681 177.584 0.003 0.000 1.070 324 A CA 1.375 53.428 52.037 0.025 0.000 0.768 324 A CB 0.270 19.273 19.000 0.006 0.000 1.011 324 A HN 0.313 nan 8.150 nan 0.000 0.502 325 D N -0.407 119.998 120.400 0.008 0.000 2.106 325 D HA 0.063 4.703 4.640 0.000 0.000 0.203 325 D C 0.187 176.488 176.300 0.001 0.000 0.977 325 D CA 1.435 55.438 54.000 0.006 0.000 0.844 325 D CB 0.053 40.864 40.800 0.019 0.000 1.002 325 D HN 0.594 nan 8.370 nan 0.000 0.461 326 C N 0.181 119.483 119.300 0.003 0.000 2.562 326 C HA 0.750 5.210 4.460 0.000 0.000 0.332 326 C C -0.373 174.619 174.990 0.003 0.000 1.201 326 C CA -1.160 57.865 59.018 0.012 0.000 1.803 326 C CB 1.527 29.285 27.740 0.031 0.000 2.328 326 C HN 0.164 nan 8.230 nan 0.000 0.500 327 V N 0.424 120.346 119.914 0.014 0.000 2.540 327 V HA 0.694 4.814 4.120 0.000 0.000 0.302 327 V C -0.690 175.426 176.094 0.037 0.000 1.035 327 V CA -0.534 61.775 62.300 0.015 0.000 0.873 327 V CB 1.500 33.327 31.823 0.006 0.000 0.992 327 V HN 0.992 nan 8.190 nan 0.000 0.428 328 M N 4.897 124.520 119.600 0.039 0.000 2.456 328 M HA 0.714 5.194 4.480 0.000 0.000 0.324 328 M C -1.849 174.491 176.300 0.066 0.000 1.124 328 M CA -0.771 54.570 55.300 0.068 0.000 0.959 328 M CB 2.097 34.742 32.600 0.075 0.000 1.692 328 M HN 0.773 nan 8.290 nan 0.000 0.444 329 L N 2.143 123.415 121.223 0.082 0.000 2.334 329 L HA 0.534 4.874 4.340 0.000 0.000 0.273 329 L C 0.106 177.033 176.870 0.095 0.000 1.013 329 L CA -0.184 54.704 54.840 0.080 0.000 0.816 329 L CB 2.188 44.295 42.059 0.080 0.000 1.278 329 L HN 0.787 nan 8.230 nan 0.000 0.431 330 S N 0.460 116.214 115.700 0.090 0.000 3.128 330 S HA 0.169 4.639 4.470 0.000 0.000 0.171 330 S C 1.585 176.244 174.600 0.098 0.000 0.707 330 S CA 0.359 58.620 58.200 0.102 0.000 0.851 330 S CB -0.360 62.898 63.200 0.096 0.000 0.872 330 S HN 0.870 nan 8.310 nan 0.000 0.724 331 G N 1.645 110.496 108.800 0.086 0.000 2.476 331 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 331 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 331 G C 1.079 176.030 174.900 0.084 0.000 1.164 331 G CA 1.529 46.675 45.100 0.076 0.000 0.768 331 G HN 0.503 nan 8.290 nan 0.000 0.560 332 E N 0.082 120.338 120.200 0.093 0.000 2.136 332 E HA -0.181 4.169 4.350 0.000 0.000 0.202 332 E C 2.771 179.432 176.600 0.103 0.000 1.019 332 E CA 2.126 58.590 56.400 0.106 0.000 0.819 332 E CB -0.503 29.256 29.700 0.098 0.000 0.739 332 E HN 0.654 nan 8.360 nan 0.000 0.458 333 T N -3.080 111.531 114.554 0.095 0.000 3.023 333 T HA 0.403 4.753 4.350 0.000 0.000 0.249 333 T C 1.929 176.682 174.700 0.087 0.000 1.050 333 T CA 0.293 62.447 62.100 0.090 0.000 1.088 333 T CB 0.061 68.983 68.868 0.090 0.000 0.946 333 T HN 0.166 nan 8.240 nan 0.000 0.480 334 A N 3.570 126.446 122.820 0.092 0.000 1.832 334 A HA -0.003 4.317 4.320 0.000 0.000 0.214 334 A C 2.224 179.849 177.584 0.069 0.000 1.200 334 A CA 1.562 53.655 52.037 0.094 0.000 0.610 334 A CB -0.379 18.682 19.000 0.101 0.000 0.842 334 A HN 0.691 nan 8.150 nan 0.000 0.444 335 K N -0.609 119.823 120.400 0.054 0.000 2.358 335 K HA 0.294 4.614 4.320 0.000 0.000 0.200 335 K C 0.849 177.472 176.600 0.038 0.000 1.030 335 K CA 0.274 56.581 56.287 0.032 0.000 1.097 335 K CB -0.040 32.466 32.500 0.010 0.000 0.862 335 K HN 0.287 nan 8.250 nan 0.000 0.534 336 G N 1.950 110.786 108.800 0.060 0.000 2.414 336 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 336 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 336 G C 0.028 174.952 174.900 0.040 0.000 1.293 336 G CA -0.330 44.820 45.100 0.083 0.000 0.869 336 G HN 0.168 nan 8.290 nan 0.000 0.556 337 K N 0.705 121.126 120.400 0.034 0.000 2.487 337 K HA 0.068 4.388 4.320 0.000 0.000 0.192 337 K C -0.498 175.835 176.600 -0.445 0.000 1.027 337 K CA 0.347 56.528 56.287 -0.176 0.000 1.054 337 K CB 0.059 32.453 32.500 -0.177 0.000 0.824 337 K HN 0.594 nan 8.250 nan 0.000 0.510 338 Y N -0.326 120.007 120.300 0.055 0.000 2.634 338 Y HA 0.189 4.739 4.550 0.000 0.000 0.300 338 Y C -2.047 173.883 175.900 0.050 0.000 0.977 338 Y CA -1.707 56.422 58.100 0.047 0.000 1.134 338 Y CB 1.302 39.786 38.460 0.039 0.000 1.161 338 Y HN 0.049 nan 8.280 nan 0.000 0.623 339 P HA -0.091 nan 4.420 nan 0.000 0.219 339 P C 0.803 178.169 177.300 0.110 0.000 1.150 339 P CA 1.434 64.599 63.100 0.108 0.000 0.814 339 P CB 0.715 32.457 31.700 0.071 0.000 0.787 340 N N 0.547 119.314 118.700 0.111 0.000 2.109 340 N HA -0.108 4.632 4.740 0.000 0.000 0.188 340 N C 1.715 177.295 175.510 0.116 0.000 1.034 340 N CA 1.239 54.349 53.050 0.100 0.000 0.846 340 N CB -0.832 37.707 38.487 0.086 0.000 1.010 340 N HN 0.128 nan 8.380 nan 0.000 0.425 341 E N 0.323 120.615 120.200 0.154 0.000 2.204 341 E HA -0.061 4.289 4.350 0.000 0.000 0.195 341 E C 1.883 178.574 176.600 0.152 0.000 0.990 341 E CA 0.191 56.681 56.400 0.148 0.000 0.821 341 E CB -0.230 29.560 29.700 0.151 0.000 0.750 341 E HN 0.044 nan 8.360 nan 0.000 0.477 342 V N -0.292 119.708 119.914 0.143 0.000 2.379 342 V HA -0.190 3.930 4.120 0.000 0.000 0.245 342 V C 1.926 178.092 176.094 0.120 0.000 1.044 342 V CA 1.221 63.593 62.300 0.119 0.000 1.036 342 V CB 0.054 31.942 31.823 0.108 0.000 0.664 342 V HN 0.146 nan 8.190 nan 0.000 0.453 343 V N -0.544 119.433 119.914 0.106 0.000 2.453 343 V HA -0.264 3.856 4.120 0.000 0.000 0.247 343 V C 2.350 178.494 176.094 0.084 0.000 1.048 343 V CA 2.026 64.379 62.300 0.088 0.000 1.049 343 V CB -0.686 31.182 31.823 0.075 0.000 0.672 343 V HN 0.573 nan 8.190 nan 0.000 0.457 344 Q N -1.275 118.576 119.800 0.085 0.000 2.084 344 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 344 Q C 2.216 178.240 176.000 0.040 0.000 0.978 344 Q CA 2.099 57.933 55.803 0.050 0.000 0.844 344 Q CB -0.248 28.513 28.738 0.039 0.000 0.898 344 Q HN 0.699 nan 8.270 nan 0.000 0.426 345 Y N 0.583 120.884 120.300 0.001 0.000 2.163 345 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 345 Y C 2.304 178.195 175.900 -0.015 0.000 1.136 345 Y CA 1.658 59.750 58.100 -0.012 0.000 1.147 345 Y CB -0.160 38.287 38.460 -0.021 0.000 0.987 345 Y HN 0.079 nan 8.280 nan 0.000 0.509 346 M N -0.682 119.040 119.600 0.203 0.000 2.149 346 M HA -0.202 4.278 4.480 0.000 0.000 0.261 346 M C 2.243 178.575 176.300 0.053 0.000 1.064 346 M CA 1.929 57.295 55.300 0.111 0.000 1.102 346 M CB -0.228 32.418 32.600 0.077 0.000 1.369 346 M HN 0.291 nan 8.290 nan 0.000 0.408 347 A N 0.545 123.389 122.820 0.040 0.000 1.873 347 A HA -0.250 4.070 4.320 0.000 0.000 0.218 347 A C 2.219 179.789 177.584 -0.023 0.000 1.193 347 A CA 2.128 54.169 52.037 0.007 0.000 0.629 347 A CB -0.876 18.130 19.000 0.009 0.000 0.826 347 A HN 0.600 nan 8.150 nan 0.000 0.447 348 R N -0.731 119.742 120.500 -0.045 0.000 2.092 348 R HA -0.058 4.282 4.340 0.000 0.000 0.231 348 R C 2.050 178.310 176.300 -0.068 0.000 1.119 348 R CA 1.499 57.544 56.100 -0.091 0.000 0.970 348 R CB -0.388 29.792 30.300 -0.200 0.000 0.864 348 R HN 0.618 nan 8.270 nan 0.000 0.440 349 I N -0.211 120.351 120.570 -0.012 0.000 2.142 349 I HA -0.380 3.790 4.170 0.000 0.000 0.240 349 I C 2.507 178.580 176.117 -0.072 0.000 1.078 349 I CA 1.119 62.418 61.300 -0.001 0.000 1.343 349 I CB -0.368 37.669 38.000 0.063 0.000 1.046 349 I HN 0.271 nan 8.210 nan 0.000 0.405 350 C N 0.415 119.671 119.300 -0.072 0.000 2.401 350 C HA -0.206 4.254 4.460 0.000 0.000 0.276 350 C C 2.762 177.665 174.990 -0.145 0.000 1.233 350 C CA 0.772 59.719 59.018 -0.117 0.000 1.753 350 C CB -1.010 26.683 27.740 -0.079 0.000 2.029 350 C HN 0.490 nan 8.230 nan 0.000 0.478 351 L N 0.798 121.952 121.223 -0.115 0.000 2.017 351 L HA -0.168 4.172 4.340 0.000 0.000 0.208 351 L C 2.686 179.478 176.870 -0.129 0.000 1.073 351 L CA 2.382 57.145 54.840 -0.129 0.000 0.745 351 L CB -0.734 41.270 42.059 -0.092 0.000 0.894 351 L HN 0.379 nan 8.230 nan 0.000 0.432 352 E N 0.259 120.397 120.200 -0.103 0.000 2.017 352 E HA -0.201 4.149 4.350 0.000 0.000 0.193 352 E C 2.015 178.560 176.600 -0.090 0.000 0.997 352 E CA 1.909 58.262 56.400 -0.077 0.000 0.804 352 E CB -0.317 29.352 29.700 -0.052 0.000 0.757 352 E HN 0.453 nan 8.360 nan 0.000 0.448 353 A N 1.254 123.966 122.820 -0.180 0.000 1.873 353 A HA -0.307 4.013 4.320 0.000 0.000 0.218 353 A C 2.297 179.718 177.584 -0.270 0.000 1.193 353 A CA 2.272 54.086 52.037 -0.371 0.000 0.629 353 A CB -1.099 17.388 19.000 -0.854 0.000 0.826 353 A HN 0.499 nan 8.150 nan 0.000 0.447 354 Q N 0.686 120.323 119.800 -0.272 0.000 2.096 354 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 354 Q C 2.061 178.003 176.000 -0.095 0.000 0.993 354 Q CA 2.663 58.348 55.803 -0.196 0.000 0.862 354 Q CB -0.479 28.117 28.738 -0.237 0.000 0.915 354 Q HN 0.701 nan 8.270 nan 0.000 0.416 355 S N -1.244 114.400 115.700 -0.094 0.000 2.727 355 S HA 0.237 4.707 4.470 0.000 0.000 0.226 355 S C 1.031 175.675 174.600 0.073 0.000 0.963 355 S CA 0.489 58.669 58.200 -0.033 0.000 0.950 355 S CB 0.226 63.390 63.200 -0.059 0.000 0.779 355 S HN 0.458 nan 8.310 nan 0.000 0.532 356 A N 0.086 122.992 122.820 0.143 0.000 2.600 356 A HA 0.510 4.830 4.320 0.000 0.000 0.252 356 A C 0.260 178.074 177.584 0.382 0.000 1.200 356 A CA -0.438 51.737 52.037 0.231 0.000 0.981 356 A CB 0.229 19.344 19.000 0.193 0.000 1.207 356 A HN 0.527 nan 8.150 nan 0.000 0.577 357 L N 0.942 122.388 121.223 0.372 0.000 2.371 357 L HA 0.252 4.592 4.340 0.000 0.000 0.272 357 L C -0.149 176.872 176.870 0.253 0.000 1.124 357 L CA -0.616 54.445 54.840 0.368 0.000 0.816 357 L CB 0.861 43.069 42.059 0.247 0.000 1.129 357 L HN 0.234 nan 8.230 nan 0.000 0.448 358 N N 3.352 122.167 118.700 0.192 0.000 2.549 358 N HA -0.028 4.712 4.740 0.000 0.000 0.267 358 N C 0.924 176.510 175.510 0.126 0.000 1.182 358 N CA 0.125 53.127 53.050 -0.079 0.000 1.019 358 N CB 0.422 38.898 38.487 -0.018 0.000 1.380 358 N HN 0.522 nan 8.380 nan 0.000 0.505 359 E N 1.442 121.717 120.200 0.125 0.000 2.097 359 E HA -0.281 4.069 4.350 0.000 0.000 0.196 359 E C 0.833 177.638 176.600 0.341 0.000 1.000 359 E CA 1.279 57.809 56.400 0.216 0.000 0.804 359 E CB -0.173 29.678 29.700 0.251 0.000 0.740 359 E HN 0.718 nan 8.360 nan 0.000 0.454 360 Y N 1.429 121.809 120.300 0.134 0.000 2.114 360 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 360 Y C 2.422 178.366 175.900 0.074 0.000 1.143 360 Y CA 1.169 59.224 58.100 -0.075 0.000 1.135 360 Y CB -0.462 37.840 38.460 -0.264 0.000 0.980 360 Y HN -0.221 nan 8.280 nan 0.000 0.499 361 V N 0.226 120.244 119.914 0.174 0.000 2.527 361 V HA -0.338 3.782 4.120 0.000 0.000 0.255 361 V C 2.105 178.213 176.094 0.023 0.000 1.081 361 V CA 2.038 64.383 62.300 0.075 0.000 1.092 361 V CB -0.877 31.029 31.823 0.139 0.000 0.673 361 V HN 0.426 nan 8.190 nan 0.000 0.470 362 F N -0.711 119.233 119.950 -0.011 0.000 2.039 362 F HA -0.120 4.407 4.527 0.000 0.000 0.294 362 F C 2.081 177.857 175.800 -0.039 0.000 1.130 362 F CA 2.267 60.266 58.000 -0.002 0.000 1.189 362 F CB -0.852 38.189 39.000 0.068 0.000 0.983 362 F HN 0.245 nan 8.300 nan 0.000 0.471 363 F N 1.371 121.359 119.950 0.063 0.000 2.024 363 F HA -0.376 4.151 4.527 0.000 0.000 0.296 363 F C 2.493 178.198 175.800 -0.159 0.000 1.137 363 F CA 2.464 60.450 58.000 -0.023 0.000 1.200 363 F CB -1.318 37.657 39.000 -0.042 0.000 0.954 363 F HN 0.090 nan 8.300 nan 0.000 0.497 364 N N -0.157 118.104 118.700 -0.732 0.000 2.061 364 N HA -0.218 4.522 4.740 0.000 0.000 0.193 364 N C 2.002 177.247 175.510 -0.441 0.000 1.030 364 N CA 1.944 54.540 53.050 -0.757 0.000 0.856 364 N CB -0.345 37.760 38.487 -0.636 0.000 1.023 364 N HN 0.409 nan 8.380 nan 0.000 0.424 365 S N 0.808 116.315 115.700 -0.321 0.000 2.374 365 S HA -0.120 4.350 4.470 0.000 0.000 0.227 365 S C 2.056 176.495 174.600 -0.269 0.000 1.037 365 S CA 1.092 59.136 58.200 -0.260 0.000 1.024 365 S CB -0.176 62.857 63.200 -0.277 0.000 0.861 365 S HN 0.331 nan 8.310 nan 0.000 0.456 366 I N 1.091 121.476 120.570 -0.308 0.000 2.193 366 I HA -0.149 4.021 4.170 0.000 0.000 0.240 366 I C 2.529 178.486 176.117 -0.267 0.000 1.084 366 I CA 1.054 62.167 61.300 -0.311 0.000 1.365 366 I CB -0.336 37.441 38.000 -0.372 0.000 1.064 366 I HN 0.196 nan 8.210 nan 0.000 0.410 367 K N 1.705 121.936 120.400 -0.281 0.000 2.089 367 K HA -0.232 4.088 4.320 0.000 0.000 0.210 367 K C 1.711 178.246 176.600 -0.109 0.000 1.048 367 K CA 1.694 57.910 56.287 -0.118 0.000 0.926 367 K CB -0.056 32.220 32.500 -0.374 0.000 0.714 367 K HN 0.243 nan 8.250 nan 0.000 0.448 368 K N 0.428 120.729 120.400 -0.165 0.000 2.551 368 K HA 0.012 4.332 4.320 0.000 0.000 0.192 368 K C 0.965 177.517 176.600 -0.079 0.000 1.027 368 K CA 0.187 56.408 56.287 -0.110 0.000 1.059 368 K CB 0.201 32.631 32.500 -0.117 0.000 0.831 368 K HN 0.210 nan 8.250 nan 0.000 0.508 369 L N 0.932 122.106 121.223 -0.082 0.000 3.014 369 L HA 0.099 4.439 4.340 0.000 0.000 0.263 369 L C -0.368 176.492 176.870 -0.017 0.000 1.207 369 L CA -0.119 54.686 54.840 -0.059 0.000 1.017 369 L CB 0.659 42.663 42.059 -0.092 0.000 1.360 369 L HN -0.003 nan 8.230 nan 0.000 0.560 370 Q N -0.001 119.805 119.800 0.011 0.000 2.314 370 Q HA 0.201 4.541 4.340 0.000 0.000 0.259 370 Q C -0.573 175.475 176.000 0.078 0.000 0.951 370 Q CA -0.612 55.225 55.803 0.056 0.000 0.909 370 Q CB 1.335 30.128 28.738 0.092 0.000 1.236 370 Q HN 0.077 nan 8.270 nan 0.000 0.444 371 H N 2.945 122.016 119.070 0.001 0.000 3.138 371 H HA 0.136 4.692 4.556 0.000 0.000 0.275 371 H C -0.617 174.713 175.328 0.003 0.000 0.997 371 H CA 0.267 56.313 56.048 -0.003 0.000 1.460 371 H CB -0.120 29.640 29.762 -0.004 0.000 1.524 371 H HN 0.538 nan 8.280 nan 0.000 0.532 372 I N 8.499 128.950 120.570 -0.198 0.000 2.428 372 I HA 0.196 4.366 4.170 0.000 0.000 0.289 372 I C -1.628 174.239 176.117 -0.416 0.000 1.019 372 I CA -1.917 59.235 61.300 -0.247 0.000 1.351 372 I CB 1.347 39.296 38.000 -0.085 0.000 1.412 372 I HN 0.660 nan 8.210 nan 0.000 0.513 373 P HA 0.241 nan 4.420 nan 0.000 0.284 373 P C -1.033 176.142 177.300 -0.209 0.000 1.253 373 P CA -0.534 62.446 63.100 -0.200 0.000 0.800 373 P CB 1.059 32.682 31.700 -0.128 0.000 0.961 374 M N 0.271 119.799 119.600 -0.120 0.000 2.478 374 M HA 0.449 4.929 4.480 0.000 0.000 0.327 374 M C 0.046 176.316 176.300 -0.050 0.000 1.187 374 M CA -0.691 54.564 55.300 -0.074 0.000 1.022 374 M CB 1.311 33.891 32.600 -0.033 0.000 1.629 374 M HN 0.301 nan 8.290 nan 0.000 0.461 375 S N 1.733 117.415 115.700 -0.030 0.000 2.533 375 S HA 0.348 4.818 4.470 0.000 0.000 0.282 375 S C 1.249 175.833 174.600 -0.027 0.000 1.304 375 S CA -0.215 57.972 58.200 -0.023 0.000 1.063 375 S CB 0.894 64.088 63.200 -0.009 0.000 0.881 375 S HN 0.928 nan 8.310 nan 0.000 0.493 376 A N 3.487 126.289 122.820 -0.030 0.000 1.923 376 A HA -0.346 3.974 4.320 0.000 0.000 0.222 376 A C 1.762 179.320 177.584 -0.043 0.000 1.258 376 A CA 2.631 54.647 52.037 -0.035 0.000 0.670 376 A CB -1.746 17.236 19.000 -0.030 0.000 0.834 376 A HN 1.054 nan 8.150 nan 0.000 0.470 377 D N -1.050 119.324 120.400 -0.043 0.000 2.144 377 D HA -0.115 4.525 4.640 0.000 0.000 0.200 377 D C 1.692 177.961 176.300 -0.050 0.000 0.978 377 D CA 1.282 55.250 54.000 -0.054 0.000 0.833 377 D CB -0.410 40.356 40.800 -0.057 0.000 0.961 377 D HN 0.617 nan 8.370 nan 0.000 0.470 378 E N 0.977 121.160 120.200 -0.029 0.000 2.070 378 E HA -0.222 4.128 4.350 0.000 0.000 0.197 378 E C 2.040 178.576 176.600 -0.106 0.000 1.004 378 E CA 1.821 58.209 56.400 -0.021 0.000 0.805 378 E CB -0.537 29.179 29.700 0.027 0.000 0.744 378 E HN 0.339 nan 8.360 nan 0.000 0.451 379 A N -0.021 122.747 122.820 -0.085 0.000 1.873 379 A HA -0.101 4.219 4.320 0.000 0.000 0.215 379 A C 2.550 180.066 177.584 -0.114 0.000 1.186 379 A CA 1.381 53.357 52.037 -0.102 0.000 0.616 379 A CB -0.888 18.074 19.000 -0.063 0.000 0.823 379 A HN 0.224 nan 8.150 nan 0.000 0.442 380 V N -0.563 119.299 119.914 -0.087 0.000 2.324 380 V HA -0.370 3.750 4.120 0.000 0.000 0.250 380 V C 2.666 178.703 176.094 -0.095 0.000 1.060 380 V CA 2.376 64.631 62.300 -0.076 0.000 1.042 380 V CB -0.746 31.039 31.823 -0.063 0.000 0.650 380 V HN 0.749 nan 8.190 nan 0.000 0.450 381 C N -0.089 119.135 119.300 -0.126 0.000 2.489 381 C HA -0.083 4.377 4.460 0.000 0.000 0.279 381 C C 3.175 178.019 174.990 -0.243 0.000 1.266 381 C CA 1.166 60.099 59.018 -0.142 0.000 1.707 381 C CB -1.108 26.570 27.740 -0.103 0.000 2.059 381 C HN 0.761 nan 8.230 nan 0.000 0.481 382 S N 0.706 116.112 115.700 -0.490 0.000 2.419 382 S HA -0.142 4.328 4.470 0.000 0.000 0.233 382 S C 1.674 176.219 174.600 -0.092 0.000 1.016 382 S CA 1.923 59.742 58.200 -0.634 0.000 0.974 382 S CB -0.506 62.100 63.200 -0.989 0.000 0.786 382 S HN 0.563 nan 8.310 nan 0.000 0.492 383 S N 1.672 117.320 115.700 -0.088 0.000 2.406 383 S HA 0.337 4.807 4.470 0.000 0.000 0.224 383 S C 2.306 176.887 174.600 -0.031 0.000 1.030 383 S CA 0.590 58.785 58.200 -0.009 0.000 0.958 383 S CB -0.579 62.608 63.200 -0.021 0.000 0.811 383 S HN 0.748 nan 8.310 nan 0.000 0.489 384 A N 1.202 123.983 122.820 -0.066 0.000 1.940 384 A HA -0.070 4.250 4.320 0.000 0.000 0.219 384 A C 2.247 179.768 177.584 -0.105 0.000 1.176 384 A CA 1.497 53.490 52.037 -0.074 0.000 0.631 384 A CB -0.829 18.130 19.000 -0.067 0.000 0.814 384 A HN 0.346 nan 8.150 nan 0.000 0.446 385 V N 0.896 120.735 119.914 -0.126 0.000 2.270 385 V HA -0.277 3.843 4.120 0.000 0.000 0.245 385 V C 2.428 178.347 176.094 -0.292 0.000 1.043 385 V CA 2.053 64.209 62.300 -0.241 0.000 1.014 385 V CB -1.006 30.664 31.823 -0.256 0.000 0.645 385 V HN 0.810 nan 8.190 nan 0.000 0.447 386 N N 0.027 118.621 118.700 -0.178 0.000 2.184 386 N HA -0.213 4.527 4.740 0.000 0.000 0.190 386 N C 1.844 177.372 175.510 0.029 0.000 1.011 386 N CA 1.728 54.802 53.050 0.040 0.000 0.867 386 N CB 0.023 38.669 38.487 0.265 0.000 0.993 386 N HN 0.460 nan 8.380 nan 0.000 0.433 387 S N -0.123 115.552 115.700 -0.042 0.000 2.383 387 S HA -0.058 4.412 4.470 0.000 0.000 0.227 387 S C 2.071 176.605 174.600 -0.110 0.000 1.026 387 S CA 0.722 58.880 58.200 -0.070 0.000 0.981 387 S CB -0.111 63.035 63.200 -0.089 0.000 0.818 387 S HN 0.187 nan 8.310 nan 0.000 0.472 388 V N 0.667 120.481 119.914 -0.166 0.000 2.233 388 V HA -0.209 3.911 4.120 0.000 0.000 0.247 388 V C 1.938 177.902 176.094 -0.215 0.000 1.050 388 V CA 1.763 63.918 62.300 -0.242 0.000 1.010 388 V CB -0.912 30.674 31.823 -0.395 0.000 0.637 388 V HN 0.458 nan 8.190 nan 0.000 0.444 389 Y N 0.718 120.962 120.300 -0.094 0.000 2.256 389 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 389 Y C 2.558 178.444 175.900 -0.023 0.000 1.155 389 Y CA 1.631 59.715 58.100 -0.026 0.000 1.203 389 Y CB -0.412 38.092 38.460 0.074 0.000 0.980 389 Y HN 0.386 nan 8.280 nan 0.000 0.530 390 E N -1.161 119.099 120.200 0.101 0.000 2.208 390 E HA -0.107 4.243 4.350 0.000 0.000 0.193 390 E C 1.642 178.235 176.600 -0.011 0.000 0.988 390 E CA 1.566 57.991 56.400 0.043 0.000 0.828 390 E CB -0.063 29.648 29.700 0.019 0.000 0.763 390 E HN 0.548 nan 8.360 nan 0.000 0.478 391 T N -2.770 111.753 114.554 -0.051 0.000 3.003 391 T HA 0.196 4.546 4.350 0.000 0.000 0.261 391 T C 0.496 175.211 174.700 0.025 0.000 1.003 391 T CA -0.429 61.624 62.100 -0.079 0.000 0.917 391 T CB 0.210 68.900 68.868 -0.295 0.000 1.084 391 T HN -0.063 nan 8.240 nan 0.000 0.522 392 K N 1.383 121.783 120.400 -0.000 0.000 3.077 392 K HA -0.126 4.194 4.320 0.000 0.000 0.264 392 K C 0.193 176.802 176.600 0.015 0.000 1.008 392 K CA 0.156 56.446 56.287 0.005 0.000 0.740 392 K CB -2.027 30.495 32.500 0.037 0.000 1.273 392 K HN 0.721 nan 8.250 nan 0.000 0.477 393 A N 1.511 124.318 122.820 -0.022 0.000 2.522 393 A HA 0.004 4.324 4.320 0.000 0.000 0.256 393 A C 1.040 178.597 177.584 -0.045 0.000 1.086 393 A CA 0.187 52.227 52.037 0.006 0.000 0.763 393 A CB 0.224 19.195 19.000 -0.049 0.000 1.024 393 A HN 0.313 nan 8.150 nan 0.000 0.502 394 K N 1.261 121.656 120.400 -0.009 0.000 2.505 394 K HA 0.333 4.653 4.320 0.000 0.000 0.192 394 K C 0.307 176.854 176.600 -0.088 0.000 1.025 394 K CA 0.911 57.174 56.287 -0.041 0.000 1.086 394 K CB -0.176 32.326 32.500 0.003 0.000 0.840 394 K HN 0.808 nan 8.250 nan 0.000 0.514 395 A N 0.767 123.534 122.820 -0.089 0.000 2.586 395 A HA 0.673 4.993 4.320 0.000 0.000 0.291 395 A C -1.596 175.935 177.584 -0.088 0.000 1.062 395 A CA -0.800 51.170 52.037 -0.112 0.000 0.666 395 A CB 1.269 20.266 19.000 -0.004 0.000 1.281 395 A HN 0.081 nan 8.150 nan 0.000 0.421 396 M N 1.074 120.621 119.600 -0.088 0.000 2.386 396 M HA 0.474 4.954 4.480 0.000 0.000 0.293 396 M C -1.549 174.743 176.300 -0.012 0.000 1.120 396 M CA -0.689 54.578 55.300 -0.056 0.000 0.909 396 M CB 2.316 34.865 32.600 -0.084 0.000 1.661 396 M HN 0.420 nan 8.290 nan 0.000 0.452 397 V N 4.118 124.033 119.914 0.002 0.000 2.326 397 V HA 0.369 4.489 4.120 0.000 0.000 0.281 397 V C -0.567 175.533 176.094 0.010 0.000 1.015 397 V CA -0.659 61.651 62.300 0.018 0.000 0.823 397 V CB 1.598 33.436 31.823 0.024 0.000 1.009 397 V HN 0.607 nan 8.190 nan 0.000 0.436 398 V N 6.629 126.549 119.914 0.011 0.000 2.311 398 V HA 0.389 4.509 4.120 0.000 0.000 0.275 398 V C 0.092 176.198 176.094 0.020 0.000 1.022 398 V CA -0.507 61.802 62.300 0.016 0.000 0.830 398 V CB 1.361 33.192 31.823 0.014 0.000 1.012 398 V HN 0.630 nan 8.190 nan 0.000 0.452 399 L N 4.147 125.392 121.223 0.035 0.000 2.315 399 L HA 0.514 4.854 4.340 0.000 0.000 0.283 399 L C 0.398 177.311 176.870 0.073 0.000 1.089 399 L CA 0.524 55.387 54.840 0.038 0.000 0.833 399 L CB 0.880 42.958 42.059 0.032 0.000 1.170 399 L HN 0.670 nan 8.230 nan 0.000 0.442 400 S N 2.394 118.124 115.700 0.050 0.000 2.572 400 S HA 0.211 4.681 4.470 0.000 0.000 0.274 400 S C 0.399 175.031 174.600 0.054 0.000 1.150 400 S CA -0.772 57.460 58.200 0.052 0.000 0.944 400 S CB 1.656 64.877 63.200 0.034 0.000 1.071 400 S HN 0.732 nan 8.310 nan 0.000 0.479 401 N N 2.334 121.071 118.700 0.062 0.000 2.197 401 N HA -0.104 4.636 4.740 0.000 0.000 0.184 401 N C 1.593 177.137 175.510 0.058 0.000 1.030 401 N CA 1.910 54.999 53.050 0.065 0.000 0.851 401 N CB -0.042 38.488 38.487 0.072 0.000 1.003 401 N HN 0.736 nan 8.380 nan 0.000 0.430 402 T N -3.155 111.427 114.554 0.048 0.000 3.065 402 T HA 0.293 4.643 4.350 0.000 0.000 0.252 402 T C 1.315 176.038 174.700 0.039 0.000 1.099 402 T CA 1.113 63.238 62.100 0.042 0.000 1.063 402 T CB 0.279 69.168 68.868 0.034 0.000 0.948 402 T HN 0.377 nan 8.240 nan 0.000 0.506 403 G N 1.512 110.336 108.800 0.040 0.000 2.217 403 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 403 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 403 G C 0.931 175.852 174.900 0.035 0.000 0.990 403 G CA 0.656 45.779 45.100 0.038 0.000 0.627 403 G HN 0.611 nan 8.290 nan 0.000 0.522 404 R N 1.467 121.985 120.500 0.030 0.000 2.133 404 R HA -0.101 4.239 4.340 0.000 0.000 0.245 404 R C 2.792 179.108 176.300 0.027 0.000 1.137 404 R CA 3.112 59.228 56.100 0.027 0.000 0.947 404 R CB -0.807 29.504 30.300 0.018 0.000 0.865 404 R HN 0.468 nan 8.270 nan 0.000 0.437 405 S N -0.281 115.427 115.700 0.014 0.000 2.355 405 S HA -0.058 4.412 4.470 0.000 0.000 0.222 405 S C 1.969 176.584 174.600 0.026 0.000 1.031 405 S CA 0.959 59.163 58.200 0.007 0.000 0.993 405 S CB -0.453 62.734 63.200 -0.022 0.000 0.859 405 S HN 0.570 nan 8.310 nan 0.000 0.453 406 A N 1.817 124.655 122.820 0.030 0.000 1.917 406 A HA -0.197 4.123 4.320 0.000 0.000 0.219 406 A C 2.092 179.706 177.584 0.051 0.000 1.182 406 A CA 2.001 54.060 52.037 0.036 0.000 0.633 406 A CB -0.579 18.442 19.000 0.034 0.000 0.819 406 A HN 0.416 nan 8.150 nan 0.000 0.448 407 R N -1.266 119.266 120.500 0.053 0.000 2.092 407 R HA -0.021 4.319 4.340 0.000 0.000 0.231 407 R C 1.980 178.333 176.300 0.087 0.000 1.119 407 R CA 1.371 57.508 56.100 0.063 0.000 0.970 407 R CB -0.340 29.992 30.300 0.053 0.000 0.864 407 R HN 0.457 nan 8.270 nan 0.000 0.440 408 L N -0.337 120.941 121.223 0.092 0.000 2.179 408 L HA -0.054 4.286 4.340 0.000 0.000 0.208 408 L C 1.872 178.869 176.870 0.213 0.000 1.096 408 L CA 0.978 55.904 54.840 0.143 0.000 0.779 408 L CB 0.066 42.189 42.059 0.106 0.000 0.922 408 L HN -0.003 nan 8.230 nan 0.000 0.443 409 V N -0.361 119.636 119.914 0.137 0.000 2.270 409 V HA -0.268 3.852 4.120 0.000 0.000 0.245 409 V C 2.729 178.934 176.094 0.185 0.000 1.043 409 V CA 1.525 63.910 62.300 0.143 0.000 1.014 409 V CB -1.254 30.603 31.823 0.058 0.000 0.645 409 V HN 0.533 nan 8.190 nan 0.000 0.447 410 A N 0.232 123.128 122.820 0.126 0.000 1.997 410 A HA -0.365 3.955 4.320 0.000 0.000 0.221 410 A C 2.321 179.987 177.584 0.137 0.000 1.172 410 A CA 2.576 54.679 52.037 0.110 0.000 0.645 410 A CB -0.658 18.390 19.000 0.080 0.000 0.813 410 A HN 0.618 nan 8.150 nan 0.000 0.454 411 K N -1.690 118.805 120.400 0.158 0.000 2.103 411 K HA -0.172 4.148 4.320 0.000 0.000 0.207 411 K C 1.022 177.647 176.600 0.043 0.000 1.048 411 K CA 1.698 58.038 56.287 0.088 0.000 0.930 411 K CB -0.296 32.240 32.500 0.061 0.000 0.716 411 K HN 0.571 nan 8.250 nan 0.000 0.444 412 Y N 1.152 121.565 120.300 0.189 0.000 2.470 412 Y HA 0.234 4.784 4.550 0.000 0.000 0.284 412 Y C -0.254 175.854 175.900 0.347 0.000 1.188 412 Y CA -0.406 57.886 58.100 0.320 0.000 1.269 412 Y CB 0.441 39.127 38.460 0.376 0.000 1.094 412 Y HN -0.038 nan 8.280 nan 0.000 0.518 413 R N -0.174 120.513 120.500 0.313 0.000 3.158 413 R HA -0.167 4.173 4.340 0.000 0.000 0.244 413 R C -2.897 173.539 176.300 0.226 0.000 0.900 413 R CA 0.173 56.418 56.100 0.242 0.000 0.618 413 R CB -1.958 28.514 30.300 0.286 0.000 1.061 413 R HN 0.287 nan 8.270 nan 0.000 0.471 414 P HA -0.046 nan 4.420 nan 0.000 0.268 414 P C 0.256 177.493 177.300 -0.105 0.000 1.208 414 P CA 0.046 63.050 63.100 -0.159 0.000 0.777 414 P CB 0.381 31.956 31.700 -0.207 0.000 0.875 415 N N 1.100 119.629 118.700 -0.284 0.000 2.623 415 N HA 0.099 4.839 4.740 0.000 0.000 0.263 415 N C -0.209 175.275 175.510 -0.043 0.000 1.218 415 N CA -0.519 52.510 53.050 -0.035 0.000 0.949 415 N CB -1.302 37.223 38.487 0.063 0.000 1.270 415 N HN 0.478 nan 8.380 nan 0.000 0.507 416 C N -3.868 115.354 119.300 -0.131 0.000 3.321 416 C HA 0.694 5.154 4.460 0.000 0.000 0.329 416 C C -3.105 171.439 174.990 -0.744 0.000 1.394 416 C CA -1.872 56.908 59.018 -0.398 0.000 1.291 416 C CB 1.181 28.727 27.740 -0.323 0.000 1.606 416 C HN 0.085 nan 8.230 nan 0.000 0.463 417 P HA 0.399 nan 4.420 nan 0.000 0.268 417 P C -0.799 176.227 177.300 -0.457 0.000 1.205 417 P CA 0.385 62.847 63.100 -1.062 0.000 0.771 417 P CB 0.209 30.973 31.700 -1.560 0.000 0.858 418 I N 2.636 123.062 120.570 -0.239 0.000 2.339 418 I HA 0.259 4.429 4.170 0.000 0.000 0.290 418 I C -0.361 175.746 176.117 -0.015 0.000 0.994 418 I CA -0.918 60.325 61.300 -0.095 0.000 1.191 418 I CB 1.575 39.550 38.000 -0.041 0.000 1.343 418 I HN -0.035 nan 8.210 nan 0.000 0.458 419 V N 5.709 125.639 119.914 0.027 0.000 2.313 419 V HA 0.220 4.340 4.120 0.000 0.000 0.278 419 V C 0.006 176.115 176.094 0.025 0.000 1.017 419 V CA -0.651 61.697 62.300 0.079 0.000 0.823 419 V CB 1.366 33.309 31.823 0.202 0.000 1.010 419 V HN 0.899 nan 8.190 nan 0.000 0.443 420 C N 6.256 125.556 119.300 -0.000 0.000 2.463 420 C HA 0.768 5.228 4.460 0.000 0.000 0.380 420 C C 0.138 175.113 174.990 -0.024 0.000 1.264 420 C CA -0.015 59.001 59.018 -0.004 0.000 2.161 420 C CB 0.570 28.316 27.740 0.009 0.000 2.515 420 C HN 0.719 nan 8.230 nan 0.000 0.565 421 V N 6.124 126.029 119.914 -0.014 0.000 2.444 421 V HA 0.538 4.658 4.120 0.000 0.000 0.294 421 V C 0.137 176.233 176.094 0.003 0.000 1.022 421 V CA -0.131 62.157 62.300 -0.020 0.000 0.850 421 V CB 1.828 33.617 31.823 -0.057 0.000 0.992 421 V HN 1.034 nan 8.190 nan 0.000 0.426 422 T N 1.521 116.101 114.554 0.042 0.000 2.887 422 T HA 0.380 4.730 4.350 0.000 0.000 0.288 422 T C 0.831 175.574 174.700 0.072 0.000 1.021 422 T CA -0.258 61.885 62.100 0.072 0.000 1.000 422 T CB 1.764 70.701 68.868 0.115 0.000 1.034 422 T HN 0.774 nan 8.240 nan 0.000 0.467 423 T N -1.067 113.529 114.554 0.069 0.000 3.086 423 T HA 0.277 4.627 4.350 0.000 0.000 0.250 423 T C 0.569 175.365 174.700 0.160 0.000 1.074 423 T CA -0.236 61.898 62.100 0.056 0.000 0.988 423 T CB 0.173 69.080 68.868 0.066 0.000 0.988 423 T HN 0.350 nan 8.240 nan 0.000 0.530 424 R N 0.357 120.975 120.500 0.197 0.000 2.437 424 R HA 0.569 4.909 4.340 0.000 0.000 0.310 424 R C 0.613 177.059 176.300 0.243 0.000 0.955 424 R CA -0.751 55.475 56.100 0.211 0.000 0.851 424 R CB 1.124 31.495 30.300 0.119 0.000 1.161 424 R HN 0.040 nan 8.270 nan 0.000 0.446 425 L N 2.934 124.273 121.223 0.192 0.000 2.093 425 L HA -0.120 4.220 4.340 0.000 0.000 0.208 425 L C 2.068 178.930 176.870 -0.012 0.000 1.085 425 L CA 1.870 56.702 54.840 -0.013 0.000 0.755 425 L CB -0.270 41.634 42.059 -0.260 0.000 0.904 425 L HN 0.756 nan 8.230 nan 0.000 0.435 426 Q N -1.390 118.412 119.800 0.004 0.000 2.170 426 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 426 Q C 1.810 177.820 176.000 0.017 0.000 0.976 426 Q CA 2.002 57.804 55.803 -0.002 0.000 0.858 426 Q CB -0.004 28.733 28.738 -0.001 0.000 0.907 426 Q HN 0.542 nan 8.270 nan 0.000 0.433 427 T N -0.187 114.393 114.554 0.043 0.000 2.833 427 T HA -0.174 4.176 4.350 0.000 0.000 0.269 427 T C 1.884 176.610 174.700 0.044 0.000 1.054 427 T CA 1.217 63.346 62.100 0.049 0.000 1.135 427 T CB -0.388 68.519 68.868 0.065 0.000 0.869 427 T HN 0.416 nan 8.240 nan 0.000 0.466 428 C N 1.259 120.587 119.300 0.047 0.000 2.436 428 C HA -0.008 4.452 4.460 0.000 0.000 0.277 428 C C 2.888 177.886 174.990 0.014 0.000 1.241 428 C CA 0.333 59.370 59.018 0.032 0.000 1.721 428 C CB -0.931 26.827 27.740 0.030 0.000 2.043 428 C HN 0.550 nan 8.230 nan 0.000 0.472 429 R N 0.470 120.969 120.500 -0.001 0.000 2.094 429 R HA -0.192 4.148 4.340 0.000 0.000 0.239 429 R C 2.322 178.630 176.300 0.013 0.000 1.137 429 R CA 1.606 57.704 56.100 -0.004 0.000 0.943 429 R CB -0.488 29.798 30.300 -0.022 0.000 0.850 429 R HN 0.667 nan 8.270 nan 0.000 0.433 430 Q N 0.333 120.143 119.800 0.017 0.000 2.291 430 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 430 Q C 2.012 178.036 176.000 0.041 0.000 0.976 430 Q CA 0.855 56.675 55.803 0.028 0.000 0.875 430 Q CB 0.042 28.795 28.738 0.026 0.000 0.927 430 Q HN 0.402 nan 8.270 nan 0.000 0.450 431 L N 0.568 121.814 121.223 0.039 0.000 2.552 431 L HA -0.075 4.265 4.340 0.000 0.000 0.227 431 L C 1.132 178.032 176.870 0.050 0.000 1.146 431 L CA 0.028 54.894 54.840 0.044 0.000 0.858 431 L CB -0.131 41.953 42.059 0.041 0.000 0.969 431 L HN 0.167 nan 8.230 nan 0.000 0.451 432 N N 0.646 119.376 118.700 0.050 0.000 2.519 432 N HA -0.138 4.602 4.740 0.000 0.000 0.186 432 N C 1.576 177.127 175.510 0.068 0.000 1.062 432 N CA 0.994 54.078 53.050 0.057 0.000 0.910 432 N CB -0.120 38.397 38.487 0.051 0.000 0.958 432 N HN 0.550 nan 8.380 nan 0.000 0.445 433 I N -3.978 116.636 120.570 0.074 0.000 3.860 433 I HA 0.200 4.370 4.170 0.000 0.000 0.319 433 I C -0.356 175.796 176.117 0.059 0.000 1.279 433 I CA 0.012 61.360 61.300 0.079 0.000 1.220 433 I CB 0.004 38.069 38.000 0.109 0.000 1.027 433 I HN -0.254 nan 8.210 nan 0.000 0.428 434 T N 3.348 117.935 114.554 0.056 0.000 2.799 434 T HA 0.182 4.532 4.350 0.000 0.000 0.286 434 T C -0.062 174.668 174.700 0.050 0.000 0.973 434 T CA -0.406 61.724 62.100 0.050 0.000 1.035 434 T CB 1.456 70.355 68.868 0.052 0.000 0.932 434 T HN 0.283 nan 8.240 nan 0.000 0.469 435 Q N 2.071 121.897 119.800 0.043 0.000 2.373 435 Q HA 0.238 4.578 4.340 0.000 0.000 0.255 435 Q C 0.946 176.980 176.000 0.056 0.000 0.980 435 Q CA 0.670 56.495 55.803 0.037 0.000 0.882 435 Q CB 0.400 29.143 28.738 0.008 0.000 1.249 435 Q HN 1.093 nan 8.270 nan 0.000 0.438 436 G N 2.278 111.126 108.800 0.079 0.000 2.283 436 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 436 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 436 G C -0.385 174.569 174.900 0.089 0.000 1.029 436 G CA 0.416 45.599 45.100 0.139 0.000 0.840 436 G HN 0.510 nan 8.290 nan 0.000 0.505 437 V N -0.456 119.505 119.914 0.079 0.000 2.604 437 V HA 0.608 4.728 4.120 0.000 0.000 0.305 437 V C 0.086 176.231 176.094 0.084 0.000 1.043 437 V CA -0.789 61.546 62.300 0.060 0.000 0.888 437 V CB 2.021 33.873 31.823 0.049 0.000 0.995 437 V HN 0.414 nan 8.190 nan 0.000 0.429 438 E N 1.643 121.900 120.200 0.094 0.000 2.244 438 E HA 0.685 5.035 4.350 0.000 0.000 0.266 438 E C -1.060 175.528 176.600 -0.019 0.000 0.914 438 E CA -0.566 55.890 56.400 0.093 0.000 0.794 438 E CB 2.141 31.999 29.700 0.264 0.000 1.210 438 E HN 0.709 nan 8.360 nan 0.000 0.414 439 S N 0.777 116.428 115.700 -0.082 0.000 2.482 439 S HA 0.493 4.963 4.470 0.000 0.000 0.303 439 S C -0.588 173.873 174.600 -0.233 0.000 1.091 439 S CA -0.890 57.247 58.200 -0.104 0.000 1.057 439 S CB 1.481 64.670 63.200 -0.018 0.000 1.031 439 S HN 0.214 nan 8.310 nan 0.000 0.485 440 V N 3.777 123.561 119.914 -0.217 0.000 2.384 440 V HA 0.399 4.519 4.120 0.000 0.000 0.287 440 V C -0.377 175.738 176.094 0.035 0.000 1.020 440 V CA -0.780 61.411 62.300 -0.183 0.000 0.850 440 V CB 0.808 32.488 31.823 -0.238 0.000 0.987 440 V HN 0.870 nan 8.190 nan 0.000 0.436 441 F N 5.881 125.802 119.950 -0.048 0.000 2.459 441 F HA 0.518 5.045 4.527 0.000 0.000 0.346 441 F C -0.638 175.213 175.800 0.086 0.000 1.128 441 F CA -0.753 57.254 58.000 0.012 0.000 1.268 441 F CB 0.619 39.608 39.000 -0.019 0.000 1.161 441 F HN 0.421 nan 8.300 nan 0.000 0.583 442 F N 5.806 125.177 119.950 -0.965 0.000 2.577 442 F HA 0.240 4.767 4.527 0.000 0.000 0.344 442 F C -0.733 174.451 175.800 -1.027 0.000 1.145 442 F CA -0.975 56.556 58.000 -0.782 0.000 0.996 442 F CB 0.356 39.133 39.000 -0.373 0.000 1.248 442 F HN 0.397 nan 8.300 nan 0.000 0.447 443 D N 4.804 124.405 120.400 -1.332 0.000 2.367 443 D HA 0.234 4.874 4.640 0.000 0.000 0.255 443 D C 0.994 176.961 176.300 -0.555 0.000 1.300 443 D CA 0.486 54.014 54.000 -0.786 0.000 0.959 443 D CB 1.365 41.946 40.800 -0.364 0.000 1.064 443 D HN 0.638 nan 8.370 nan 0.000 0.509 444 A N 3.433 126.099 122.820 -0.257 0.000 2.168 444 A HA -0.091 4.229 4.320 0.000 0.000 0.215 444 A C 1.660 179.158 177.584 -0.143 0.000 1.152 444 A CA 0.855 52.820 52.037 -0.119 0.000 0.716 444 A CB 0.020 19.031 19.000 0.018 0.000 0.794 444 A HN 0.505 nan 8.150 nan 0.000 0.465 445 D N -0.775 119.556 120.400 -0.116 0.000 2.149 445 D HA -0.015 4.625 4.640 0.000 0.000 0.206 445 D C 2.094 178.306 176.300 -0.147 0.000 0.967 445 D CA 1.141 55.093 54.000 -0.079 0.000 0.848 445 D CB 0.078 40.868 40.800 -0.016 0.000 0.998 445 D HN 0.346 nan 8.370 nan 0.000 0.474 446 K N -0.246 120.042 120.400 -0.186 0.000 2.168 446 K HA 0.194 4.514 4.320 0.000 0.000 0.201 446 K C 1.180 177.623 176.600 -0.262 0.000 1.049 446 K CA 0.410 56.583 56.287 -0.190 0.000 0.974 446 K CB 0.342 32.752 32.500 -0.150 0.000 0.792 446 K HN 0.070 nan 8.250 nan 0.000 0.463 447 L N 0.771 121.760 121.223 -0.390 0.000 2.685 447 L HA 0.238 4.578 4.340 0.000 0.000 0.233 447 L C 0.326 176.976 176.870 -0.368 0.000 1.173 447 L CA -0.421 54.165 54.840 -0.423 0.000 0.961 447 L CB 0.235 41.870 42.059 -0.707 0.000 1.217 447 L HN 0.254 nan 8.230 nan 0.000 0.478 448 G N -0.173 108.377 108.800 -0.417 0.000 2.758 448 G HA2 -0.229 3.732 3.960 0.000 0.000 0.686 448 G HA3 -0.229 3.732 3.960 0.000 0.000 0.686 448 G C 0.203 174.763 174.900 -0.566 0.000 1.389 448 G CA -0.345 44.403 45.100 -0.586 0.000 0.845 448 G HN 0.394 nan 8.290 nan 0.000 0.572 449 H N 0.548 119.335 119.070 -0.470 0.000 2.555 449 H HA 0.111 4.667 4.556 0.000 0.000 0.269 449 H C 1.145 175.989 175.328 -0.807 0.000 0.988 449 H CA 0.712 56.366 56.048 -0.658 0.000 1.178 449 H CB 0.152 29.320 29.762 -0.989 0.000 1.373 449 H HN 0.806 nan 8.280 nan 0.000 0.588 450 D N 0.145 120.146 120.400 -0.664 0.000 3.617 450 D HA -0.202 4.438 4.640 0.000 0.000 0.226 450 D C 0.251 176.341 176.300 -0.351 0.000 1.125 450 D CA 0.289 54.000 54.000 -0.481 0.000 1.083 450 D CB -1.093 39.494 40.800 -0.355 0.000 0.833 450 D HN 0.422 nan 8.370 nan 0.000 0.399 451 W N 2.088 123.386 121.300 -0.002 0.000 2.418 451 W HA 0.094 4.754 4.660 0.000 0.000 0.319 451 W C 2.709 179.207 176.519 -0.036 0.000 1.183 451 W CA 0.140 57.478 57.345 -0.011 0.000 1.327 451 W CB -0.582 28.881 29.460 0.005 0.000 1.163 451 W HN 0.537 nan 8.180 nan 0.000 0.479 452 G N 0.577 109.508 108.800 0.217 0.000 2.615 452 G HA2 -0.224 3.736 3.960 0.000 0.000 0.213 452 G HA3 -0.224 3.736 3.960 0.000 0.000 0.213 452 G C 0.746 175.660 174.900 0.023 0.000 1.135 452 G CA 0.815 45.979 45.100 0.106 0.000 0.772 452 G HN 0.332 nan 8.290 nan 0.000 0.542 453 K N -0.491 119.901 120.400 -0.013 0.000 3.048 453 K HA -0.236 4.084 4.320 0.000 0.000 0.274 453 K C 1.530 178.067 176.600 -0.105 0.000 1.098 453 K CA 1.252 57.474 56.287 -0.108 0.000 0.807 453 K CB -0.795 31.611 32.500 -0.155 0.000 1.217 453 K HN 0.700 nan 8.250 nan 0.000 0.477 454 E N -0.139 120.032 120.200 -0.048 0.000 2.290 454 E HA -0.062 4.288 4.350 0.000 0.000 0.197 454 E C 1.258 177.795 176.600 -0.105 0.000 0.948 454 E CA 0.733 57.091 56.400 -0.070 0.000 0.895 454 E CB -0.108 29.556 29.700 -0.060 0.000 0.865 454 E HN 0.571 nan 8.360 nan 0.000 0.486 455 H N 1.595 120.578 119.070 -0.144 0.000 2.352 455 H HA 0.034 4.590 4.556 0.000 0.000 0.299 455 H C 2.295 177.475 175.328 -0.248 0.000 1.097 455 H CA 2.475 58.446 56.048 -0.128 0.000 1.311 455 H CB -0.016 29.704 29.762 -0.071 0.000 1.377 455 H HN 0.087 nan 8.280 nan 0.000 0.504 456 R N -0.183 120.079 120.500 -0.396 0.000 2.081 456 R HA -0.111 4.229 4.340 0.000 0.000 0.235 456 R C 2.312 178.483 176.300 -0.214 0.000 1.131 456 R CA 1.398 57.167 56.100 -0.551 0.000 0.960 456 R CB -0.379 29.555 30.300 -0.611 0.000 0.856 456 R HN 0.152 nan 8.270 nan 0.000 0.436 457 V N 1.041 120.869 119.914 -0.144 0.000 2.261 457 V HA -0.284 3.836 4.120 0.000 0.000 0.246 457 V C 2.487 178.561 176.094 -0.033 0.000 1.047 457 V CA 1.991 64.249 62.300 -0.070 0.000 1.015 457 V CB -0.900 30.889 31.823 -0.056 0.000 0.642 457 V HN 0.438 nan 8.190 nan 0.000 0.446 458 A N 0.213 123.008 122.820 -0.041 0.000 1.896 458 A HA -0.311 4.009 4.320 0.000 0.000 0.220 458 A C 2.449 180.051 177.584 0.029 0.000 1.206 458 A CA 3.008 55.035 52.037 -0.015 0.000 0.647 458 A CB -1.114 17.862 19.000 -0.040 0.000 0.828 458 A HN 0.660 nan 8.150 nan 0.000 0.455 459 A N -0.839 122.010 122.820 0.048 0.000 1.865 459 A HA 0.066 4.386 4.320 0.000 0.000 0.217 459 A C 2.545 180.194 177.584 0.109 0.000 1.191 459 A CA 2.267 54.366 52.037 0.102 0.000 0.623 459 A CB -1.613 17.485 19.000 0.163 0.000 0.826 459 A HN 0.975 nan 8.150 nan 0.000 0.444 460 G N -0.752 108.088 108.800 0.067 0.000 2.442 460 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 460 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 460 G C 1.497 176.489 174.900 0.154 0.000 1.141 460 G CA 1.400 46.556 45.100 0.094 0.000 0.763 460 G HN 0.360 nan 8.290 nan 0.000 0.554 461 V N 0.581 120.554 119.914 0.098 0.000 2.323 461 V HA -0.097 4.023 4.120 0.000 0.000 0.244 461 V C 2.782 178.930 176.094 0.090 0.000 1.041 461 V CA 1.840 64.191 62.300 0.085 0.000 1.025 461 V CB -0.340 31.508 31.823 0.042 0.000 0.656 461 V HN 0.259 nan 8.190 nan 0.000 0.451 462 E N -0.169 120.084 120.200 0.088 0.000 2.085 462 E HA -0.243 4.107 4.350 0.000 0.000 0.194 462 E C 1.969 178.621 176.600 0.087 0.000 0.994 462 E CA 1.517 57.959 56.400 0.070 0.000 0.801 462 E CB -0.504 29.240 29.700 0.073 0.000 0.743 462 E HN 0.611 nan 8.360 nan 0.000 0.453 463 F N 1.589 121.540 119.950 0.003 0.000 2.026 463 F HA -0.234 4.293 4.527 0.000 0.000 0.296 463 F C 2.335 178.103 175.800 -0.055 0.000 1.133 463 F CA 1.851 59.846 58.000 -0.008 0.000 1.188 463 F CB -0.715 38.305 39.000 0.033 0.000 0.968 463 F HN 0.006 nan 8.300 nan 0.000 0.476 464 A N 0.167 123.025 122.820 0.063 0.000 1.892 464 A HA -0.330 3.990 4.320 0.000 0.000 0.218 464 A C 2.316 179.785 177.584 -0.191 0.000 1.188 464 A CA 2.290 54.314 52.037 -0.021 0.000 0.631 464 A CB -1.105 18.024 19.000 0.216 0.000 0.822 464 A HN 0.537 nan 8.150 nan 0.000 0.447 465 K N -0.019 120.323 120.400 -0.096 0.000 2.074 465 K HA -0.180 4.140 4.320 0.000 0.000 0.209 465 K C 2.130 178.616 176.600 -0.190 0.000 1.048 465 K CA 1.974 58.197 56.287 -0.106 0.000 0.926 465 K CB -0.203 32.266 32.500 -0.051 0.000 0.713 465 K HN 0.623 nan 8.250 nan 0.000 0.444 466 S N -0.693 114.860 115.700 -0.244 0.000 2.558 466 S HA 0.101 4.571 4.470 0.000 0.000 0.217 466 S C 1.466 175.817 174.600 -0.415 0.000 0.975 466 S CA 0.029 58.073 58.200 -0.260 0.000 0.912 466 S CB 0.215 63.311 63.200 -0.174 0.000 0.776 466 S HN 0.124 nan 8.310 nan 0.000 0.526 467 K N 0.837 120.817 120.400 -0.699 0.000 2.365 467 K HA 0.228 4.548 4.320 0.000 0.000 0.197 467 K C 1.527 177.701 176.600 -0.709 0.000 1.042 467 K CA 0.815 56.560 56.287 -0.903 0.000 0.987 467 K CB -0.236 31.277 32.500 -1.646 0.000 0.779 467 K HN 0.635 nan 8.250 nan 0.000 0.484 468 G N 0.221 108.717 108.800 -0.506 0.000 2.184 468 G HA2 -0.260 3.700 3.960 0.000 0.000 0.206 468 G HA3 -0.260 3.700 3.960 0.000 0.000 0.206 468 G C 0.699 175.551 174.900 -0.080 0.000 0.995 468 G CA 0.117 45.075 45.100 -0.236 0.000 0.651 468 G HN 0.145 nan 8.290 nan 0.000 0.511 469 Y N 0.564 120.804 120.300 -0.099 0.000 2.200 469 Y HA 0.301 4.851 4.550 0.000 0.000 0.290 469 Y C 1.829 177.687 175.900 -0.069 0.000 1.137 469 Y CA 0.781 58.827 58.100 -0.090 0.000 1.163 469 Y CB -0.690 37.696 38.460 -0.122 0.000 0.988 469 Y HN 0.711 nan 8.280 nan 0.000 0.518 470 V N -1.931 118.028 119.914 0.075 0.000 2.876 470 V HA 0.645 4.765 4.120 0.000 0.000 0.312 470 V C -0.769 175.319 176.094 -0.010 0.000 1.085 470 V CA -1.295 61.024 62.300 0.031 0.000 0.945 470 V CB 2.165 34.011 31.823 0.038 0.000 1.017 470 V HN 0.101 nan 8.190 nan 0.000 0.428 471 Q N 0.399 120.189 119.800 -0.017 0.000 3.017 471 Q HA 0.555 4.895 4.340 0.000 0.000 0.299 471 Q C -0.575 175.402 176.000 -0.038 0.000 1.046 471 Q CA -1.006 54.779 55.803 -0.031 0.000 0.821 471 Q CB 1.602 30.321 28.738 -0.031 0.000 1.481 471 Q HN 0.834 nan 8.270 nan 0.000 0.494 472 T N 0.412 114.941 114.554 -0.042 0.000 2.928 472 T HA 0.281 4.631 4.350 0.000 0.000 0.305 472 T C 1.004 175.660 174.700 -0.072 0.000 1.035 472 T CA 1.018 63.087 62.100 -0.052 0.000 1.145 472 T CB 0.202 69.043 68.868 -0.045 0.000 0.963 472 T HN 0.915 nan 8.240 nan 0.000 0.545 473 G N 3.100 111.838 108.800 -0.103 0.000 2.317 473 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 473 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 473 G C -0.009 174.758 174.900 -0.222 0.000 1.042 473 G CA -0.206 44.800 45.100 -0.156 0.000 0.623 473 G HN 0.693 nan 8.290 nan 0.000 0.509 474 D N 0.513 120.831 120.400 -0.137 0.000 2.423 474 D HA 0.402 5.042 4.640 0.000 0.000 0.238 474 D C 0.113 176.349 176.300 -0.106 0.000 1.142 474 D CA 0.280 54.219 54.000 -0.103 0.000 0.884 474 D CB 0.374 41.157 40.800 -0.028 0.000 1.199 474 D HN 0.182 nan 8.370 nan 0.000 0.438 475 Y N 0.348 120.636 120.300 -0.020 0.000 2.320 475 Y HA 0.285 4.835 4.550 0.000 0.000 0.324 475 Y C 0.497 176.378 175.900 -0.032 0.000 1.190 475 Y CA -0.737 57.348 58.100 -0.025 0.000 1.215 475 Y CB 1.360 39.803 38.460 -0.029 0.000 1.221 475 Y HN 0.264 nan 8.280 nan 0.000 0.486 476 C N 3.425 122.834 119.300 0.181 0.000 2.608 476 C HA 0.763 5.223 4.460 0.000 0.000 0.325 476 C C -1.321 173.688 174.990 0.031 0.000 1.147 476 C CA -0.696 58.364 59.018 0.069 0.000 1.359 476 C CB 0.101 27.873 27.740 0.054 0.000 1.912 476 C HN 0.565 nan 8.230 nan 0.000 0.466 477 V N 6.642 126.548 119.914 -0.013 0.000 2.350 477 V HA 0.450 4.570 4.120 0.000 0.000 0.276 477 V C 0.044 176.125 176.094 -0.021 0.000 1.028 477 V CA -0.248 62.032 62.300 -0.034 0.000 0.860 477 V CB 1.353 33.132 31.823 -0.072 0.000 0.990 477 V HN 0.742 nan 8.190 nan 0.000 0.453 478 V N 6.558 126.466 119.914 -0.010 0.000 2.472 478 V HA 0.570 4.690 4.120 0.000 0.000 0.290 478 V C -0.144 175.953 176.094 0.005 0.000 1.037 478 V CA -0.564 61.736 62.300 0.001 0.000 0.908 478 V CB 1.902 33.728 31.823 0.004 0.000 0.985 478 V HN 0.712 nan 8.190 nan 0.000 0.454 479 I N 4.639 125.220 120.570 0.018 0.000 2.644 479 I HA 0.554 4.724 4.170 0.000 0.000 0.291 479 I C -1.693 174.470 176.117 0.077 0.000 1.180 479 I CA -0.407 60.910 61.300 0.029 0.000 1.040 479 I CB 2.176 40.172 38.000 -0.006 0.000 1.255 479 I HN 0.994 nan 8.210 nan 0.000 0.422 480 H N 6.923 125.983 119.070 -0.017 0.000 2.589 480 H HA 0.873 5.429 4.556 0.000 0.000 0.351 480 H C -1.781 173.542 175.328 -0.007 0.000 1.074 480 H CA -0.294 55.747 56.048 -0.011 0.000 1.203 480 H CB 1.867 31.622 29.762 -0.012 0.000 1.558 480 H HN 0.753 nan 8.280 nan 0.000 0.522 481 A N 4.529 127.018 122.820 -0.551 0.000 2.393 481 A HA 0.615 4.935 4.320 0.000 0.000 0.306 481 A C -0.905 176.438 177.584 -0.401 0.000 1.050 481 A CA 0.069 51.835 52.037 -0.451 0.000 0.724 481 A CB 0.946 19.833 19.000 -0.188 0.000 1.248 481 A HN 1.172 nan 8.150 nan 0.000 0.424 490 N N 0.736 119.367 118.700 -0.114 0.000 2.661 490 N HA -0.164 4.576 4.740 0.000 0.000 0.304 490 N C -0.379 175.162 175.510 0.052 0.000 1.273 490 N CA 1.663 54.685 53.050 -0.046 0.000 0.684 490 N CB -0.565 37.904 38.487 -0.030 0.000 1.036 490 N HN 0.784 nan 8.380 nan 0.000 0.527 491 Q N 0.919 120.761 119.800 0.070 0.000 2.378 491 Q HA 0.285 4.625 4.340 0.000 0.000 0.262 491 Q C -1.660 174.372 176.000 0.054 0.000 0.978 491 Q CA -0.390 55.466 55.803 0.088 0.000 0.918 491 Q CB 1.739 30.569 28.738 0.154 0.000 1.415 491 Q HN 0.546 nan 8.270 nan 0.000 0.409 492 T N 3.418 117.985 114.554 0.022 0.000 2.841 492 T HA 0.611 4.961 4.350 0.000 0.000 0.285 492 T C -0.616 174.083 174.700 -0.002 0.000 0.991 492 T CA -0.686 61.416 62.100 0.003 0.000 0.966 492 T CB 1.243 70.101 68.868 -0.017 0.000 0.962 492 T HN 0.416 nan 8.240 nan 0.000 0.438 493 R N 1.746 122.244 120.500 -0.003 0.000 2.832 493 R HA 0.691 5.031 4.340 0.000 0.000 0.271 493 R C -0.636 175.655 176.300 -0.016 0.000 0.996 493 R CA -0.979 55.117 56.100 -0.006 0.000 0.977 493 R CB 1.847 32.148 30.300 0.002 0.000 1.168 493 R HN 0.534 nan 8.270 nan 0.000 0.482 494 I N 3.458 124.018 120.570 -0.017 0.000 2.390 494 I HA 0.254 4.424 4.170 0.000 0.000 0.283 494 I C -0.445 175.705 176.117 0.054 0.000 1.016 494 I CA -0.548 60.740 61.300 -0.020 0.000 1.151 494 I CB 1.184 39.114 38.000 -0.118 0.000 1.293 494 I HN 0.331 nan 8.210 nan 0.000 0.458 495 L N 6.209 127.481 121.223 0.083 0.000 2.326 495 L HA 0.292 4.632 4.340 0.000 0.000 0.278 495 L C -0.046 176.925 176.870 0.169 0.000 1.092 495 L CA -0.647 54.251 54.840 0.097 0.000 0.810 495 L CB 1.557 43.648 42.059 0.054 0.000 1.153 495 L HN 0.479 nan 8.230 nan 0.000 0.439 496 L N 4.761 126.050 121.223 0.111 0.000 2.449 496 L HA 0.233 4.573 4.340 0.000 0.000 0.255 496 L C -0.167 176.687 176.870 -0.025 0.000 1.167 496 L CA -0.268 54.584 54.840 0.019 0.000 1.090 496 L CB 0.467 42.519 42.059 -0.012 0.000 1.385 496 L HN 0.269 nan 8.230 nan 0.000 0.411 497 V N 3.920 123.825 119.914 -0.015 0.000 2.699 497 V HA -0.171 3.949 4.120 0.000 0.000 0.296 497 V C 0.853 176.924 176.094 -0.038 0.000 1.030 497 V CA 0.725 63.013 62.300 -0.019 0.000 1.219 497 V CB -0.888 30.928 31.823 -0.012 0.000 0.848 497 V HN 0.690 nan 8.190 nan 0.000 0.468 498 E N 0.000 120.183 120.200 -0.029 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 498 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440