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 1hl7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYITVGNENS TPIELYYEDQ GSGQPVVLIH GYPLDGHSWE RQTRELLAQG DATA SEQUENCE YRVITYDRRG FGGSSKVNTG YDYDTFAADL HTVLETLDLR DVVLVGFSMG DATA SEQUENCE TGELARYVAR YGHERVAKLA FLASLEPFLV QRDDNPEGVP QEVFDGIEAA DATA SEQUENCE AKGDRFAWFT DFYKNFYNLD ENLGSRISEQ AVTGSWNVAI GSAPVAAYAV DATA SEQUENCE VPAWIEDFRS DVEAVRAAGK PTLILHGTKD NILPIDATAR RFHQAVPEAD DATA SEQUENCE YVEVEGAPHG LLWTHADEVN AALKTFLAK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.511 174.900 -0.648 0.000 0.946 1 G CA 0.000 44.654 45.100 -0.743 0.000 0.502 2 Y N -0.812 119.606 120.300 0.196 0.000 2.477 2 Y HA 0.716 5.266 4.550 -0.000 0.000 0.347 2 Y C 0.142 176.189 175.900 0.245 0.000 0.981 2 Y CA -0.809 57.454 58.100 0.271 0.000 1.033 2 Y CB 2.686 41.252 38.460 0.177 0.000 1.245 2 Y HN 0.443 nan 8.280 nan 0.000 0.455 3 I N 2.102 122.838 120.570 0.275 0.000 2.436 3 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 3 I C -0.569 175.585 176.117 0.061 0.000 1.010 3 I CA -0.579 60.747 61.300 0.043 0.000 1.098 3 I CB 2.047 39.913 38.000 -0.224 0.000 1.266 3 I HN 0.591 nan 8.210 nan 0.000 0.434 4 T N 5.697 120.274 114.554 0.039 0.000 2.814 4 T HA 0.162 4.511 4.350 -0.000 0.000 0.297 4 T C 0.942 175.639 174.700 -0.004 0.000 0.956 4 T CA -0.333 61.783 62.100 0.027 0.000 1.123 4 T CB 1.034 69.913 68.868 0.020 0.000 0.902 4 T HN 0.562 nan 8.240 nan 0.000 0.528 5 V N 0.357 120.276 119.914 0.008 0.000 3.432 5 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 5 V C 0.674 176.776 176.094 0.013 0.000 1.464 5 V CA 0.565 62.864 62.300 -0.000 0.000 1.046 5 V CB -0.251 31.575 31.823 0.004 0.000 0.887 5 V HN 1.037 nan 8.190 nan 0.000 0.441 6 G N 0.012 108.820 108.800 0.012 0.000 2.336 6 G HA2 0.308 4.268 3.960 -0.000 0.000 0.286 6 G HA3 0.308 4.268 3.960 -0.000 0.000 0.286 6 G C -2.202 172.701 174.900 0.004 0.000 1.269 6 G CA -0.506 44.599 45.100 0.008 0.000 0.873 6 G HN 0.208 nan 8.290 nan 0.000 0.494 7 N N 0.213 118.912 118.700 -0.001 0.000 2.242 7 N HA 0.436 5.176 4.740 -0.000 0.000 0.292 7 N C -1.586 173.918 175.510 -0.010 0.000 1.125 7 N CA -0.551 52.497 53.050 -0.004 0.000 0.783 7 N CB 3.013 41.499 38.487 -0.003 0.000 1.558 7 N HN 0.646 nan 8.380 nan 0.000 0.472 8 E N 2.209 122.404 120.200 -0.009 0.000 2.186 8 E HA 0.224 4.573 4.350 -0.000 0.000 0.255 8 E C -0.288 176.308 176.600 -0.007 0.000 0.881 8 E CA -0.291 56.102 56.400 -0.012 0.000 0.752 8 E CB 0.279 29.971 29.700 -0.013 0.000 1.176 8 E HN 0.462 nan 8.360 nan 0.000 0.421 9 N N 1.649 120.345 118.700 -0.006 0.000 1.156 9 N HA -0.343 4.397 4.740 -0.000 0.000 0.125 9 N C 0.868 176.376 175.510 -0.004 0.000 0.726 9 N CA 2.231 55.279 53.050 -0.004 0.000 0.887 9 N CB -1.439 37.047 38.487 -0.002 0.000 1.163 9 N HN 0.596 nan 8.380 nan 0.000 0.564 10 S N -0.798 114.900 115.700 -0.003 0.000 2.607 10 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 10 S C 0.647 175.243 174.600 -0.006 0.000 0.969 10 S CA 0.951 59.149 58.200 -0.004 0.000 0.927 10 S CB -0.748 62.451 63.200 -0.003 0.000 0.772 10 S HN 0.836 nan 8.310 nan 0.000 0.533 11 T N 0.653 115.203 114.554 -0.007 0.000 2.823 11 T HA 0.609 4.959 4.350 -0.000 0.000 0.279 11 T C -3.256 171.439 174.700 -0.010 0.000 0.998 11 T CA -2.526 59.568 62.100 -0.010 0.000 0.994 11 T CB 1.758 70.619 68.868 -0.010 0.000 0.960 11 T HN -0.046 nan 8.240 nan 0.000 0.448 12 P HA 0.331 nan 4.420 nan 0.000 0.275 12 P C -0.463 176.835 177.300 -0.004 0.000 1.227 12 P CA -0.530 62.565 63.100 -0.008 0.000 0.781 12 P CB 0.654 32.346 31.700 -0.013 0.000 0.906 13 I N 2.918 123.493 120.570 0.008 0.000 2.301 13 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 13 I C 0.839 176.987 176.117 0.051 0.000 1.046 13 I CA 0.008 61.324 61.300 0.026 0.000 1.282 13 I CB 0.239 38.252 38.000 0.022 0.000 1.409 13 I HN 0.195 nan 8.210 nan 0.000 0.484 14 E N 7.277 127.522 120.200 0.075 0.000 2.187 14 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 14 E C -1.093 175.672 176.600 0.274 0.000 0.896 14 E CA -0.777 55.706 56.400 0.139 0.000 0.766 14 E CB 2.655 32.373 29.700 0.031 0.000 1.142 14 E HN 0.472 nan 8.360 nan 0.000 0.408 15 L N 3.260 124.668 121.223 0.308 0.000 2.282 15 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 15 L C -0.386 176.768 176.870 0.472 0.000 1.033 15 L CA -1.042 54.020 54.840 0.370 0.000 0.807 15 L CB 0.415 42.621 42.059 0.245 0.000 1.209 15 L HN 0.563 nan 8.230 nan 0.000 0.423 16 Y N 4.881 125.391 120.300 0.349 0.000 2.425 16 Y HA 0.314 4.864 4.550 -0.000 0.000 0.331 16 Y C -0.547 175.475 175.900 0.202 0.000 1.157 16 Y CA -0.261 57.874 58.100 0.057 0.000 1.372 16 Y CB 0.423 38.887 38.460 0.006 0.000 1.253 16 Y HN 0.431 nan 8.280 nan 0.000 0.536 17 Y N 1.790 121.527 120.300 -0.938 0.000 2.638 17 Y HA 0.697 5.247 4.550 -0.000 0.000 0.335 17 Y C -1.794 173.679 175.900 -0.710 0.000 1.155 17 Y CA -1.625 56.136 58.100 -0.566 0.000 1.046 17 Y CB 1.182 39.530 38.460 -0.186 0.000 1.303 17 Y HN 0.600 nan 8.280 nan 0.000 0.460 18 E N 0.983 120.942 120.200 -0.401 0.000 2.288 18 E HA 0.380 4.730 4.350 -0.000 0.000 0.268 18 E C -1.943 174.589 176.600 -0.114 0.000 0.885 18 E CA -1.064 55.125 56.400 -0.352 0.000 0.767 18 E CB 2.428 32.064 29.700 -0.107 0.000 1.220 18 E HN 0.597 nan 8.360 nan 0.000 0.427 19 D N 2.215 122.539 120.400 -0.126 0.000 2.386 19 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 19 D C -1.411 174.881 176.300 -0.014 0.000 1.336 19 D CA -0.267 53.735 54.000 0.003 0.000 0.976 19 D CB 0.791 41.635 40.800 0.072 0.000 1.257 19 D HN 0.332 nan 8.370 nan 0.000 0.570 20 Q N 1.514 121.319 119.800 0.008 0.000 2.423 20 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 20 Q C 0.262 176.272 176.000 0.017 0.000 1.097 20 Q CA -0.949 54.858 55.803 0.007 0.000 0.809 20 Q CB 2.438 31.183 28.738 0.013 0.000 1.391 20 Q HN 0.647 nan 8.270 nan 0.000 0.428 21 G N 0.868 109.675 108.800 0.011 0.000 2.741 21 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.222 21 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.222 21 G C -0.818 174.085 174.900 0.006 0.000 1.364 21 G CA -0.386 44.721 45.100 0.011 0.000 0.866 21 G HN 0.579 nan 8.290 nan 0.000 0.555 22 S N -0.585 115.113 115.700 -0.003 0.000 2.564 22 S HA 1.014 5.484 4.470 -0.000 0.000 0.274 22 S C 0.552 175.131 174.600 -0.034 0.000 1.124 22 S CA 0.740 58.931 58.200 -0.014 0.000 0.869 22 S CB 1.589 64.775 63.200 -0.024 0.000 1.105 22 S HN 2.771 nan 8.310 nan 0.000 0.472 23 G N 1.304 110.084 108.800 -0.034 0.000 2.318 23 G HA2 0.032 3.991 3.960 -0.000 0.000 0.367 23 G HA3 0.032 3.991 3.960 -0.000 0.000 0.367 23 G C -1.138 173.756 174.900 -0.010 0.000 1.260 23 G CA -0.878 44.182 45.100 -0.067 0.000 1.055 23 G HN 0.779 nan 8.290 nan 0.000 0.484 24 Q N 1.113 120.914 119.800 0.002 0.000 2.330 24 Q HA 0.408 4.748 4.340 -0.000 0.000 0.279 24 Q C -2.011 174.085 176.000 0.160 0.000 1.024 24 Q CA -0.993 54.869 55.803 0.098 0.000 0.900 24 Q CB 0.731 29.576 28.738 0.179 0.000 1.221 24 Q HN 0.337 nan 8.270 nan 0.000 0.396 25 P HA 0.077 nan 4.420 nan 0.000 0.276 25 P C -1.298 176.016 177.300 0.023 0.000 1.230 25 P CA -0.108 63.023 63.100 0.051 0.000 0.776 25 P CB 0.976 32.684 31.700 0.013 0.000 0.888 26 V N 4.263 124.168 119.914 -0.015 0.000 2.483 26 V HA 0.268 4.388 4.120 -0.000 0.000 0.297 26 V C -0.029 175.991 176.094 -0.124 0.000 1.027 26 V CA -0.737 61.499 62.300 -0.107 0.000 0.855 26 V CB 2.308 34.015 31.823 -0.194 0.000 0.995 26 V HN 0.218 nan 8.190 nan 0.000 0.424 27 V N 6.497 126.327 119.914 -0.140 0.000 2.370 27 V HA 0.492 4.612 4.120 -0.000 0.000 0.283 27 V C -0.214 175.732 176.094 -0.247 0.000 1.023 27 V CA -0.418 61.805 62.300 -0.127 0.000 0.857 27 V CB 1.575 33.365 31.823 -0.055 0.000 0.985 27 V HN 0.642 nan 8.190 nan 0.000 0.443 28 L N 6.412 127.398 121.223 -0.393 0.000 2.296 28 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 28 L C -0.588 176.045 176.870 -0.395 0.000 1.023 28 L CA -0.413 53.934 54.840 -0.821 0.000 0.812 28 L CB 1.646 42.656 42.059 -1.747 0.000 1.223 28 L HN 0.468 nan 8.230 nan 0.000 0.421 29 I N 2.492 123.049 120.570 -0.021 0.000 2.420 29 I HA 0.224 4.394 4.170 -0.000 0.000 0.282 29 I C 0.050 176.431 176.117 0.440 0.000 1.019 29 I CA -0.762 60.586 61.300 0.081 0.000 1.130 29 I CB 1.191 39.163 38.000 -0.047 0.000 1.262 29 I HN 0.686 nan 8.210 nan 0.000 0.454 30 H N 4.193 123.519 119.070 0.426 0.000 2.660 30 H HA 0.615 5.171 4.556 -0.000 0.000 0.374 30 H C 0.412 175.829 175.328 0.147 0.000 1.291 30 H CA -0.418 55.796 56.048 0.277 0.000 1.437 30 H CB 0.541 30.360 29.762 0.095 0.000 1.509 30 H HN 0.558 nan 8.280 nan 0.000 0.614 31 G N -0.771 108.240 108.800 0.352 0.000 2.488 31 G HA2 0.260 4.220 3.960 -0.000 0.000 0.318 31 G HA3 0.260 4.220 3.960 -0.000 0.000 0.318 31 G C -1.366 173.670 174.900 0.227 0.000 1.188 31 G CA -0.941 44.320 45.100 0.268 0.000 0.944 31 G HN 0.775 nan 8.290 nan 0.000 0.495 32 Y N 1.454 121.726 120.300 -0.047 0.000 2.411 32 Y HA 0.411 4.961 4.550 -0.000 0.000 0.333 32 Y C -1.672 174.201 175.900 -0.044 0.000 1.186 32 Y CA -1.567 56.443 58.100 -0.150 0.000 1.381 32 Y CB 1.811 40.274 38.460 0.005 0.000 1.273 32 Y HN 0.280 nan 8.280 nan 0.000 0.546 33 P HA 0.222 nan 4.420 nan 0.000 0.239 33 P C -0.859 176.283 177.300 -0.264 0.000 1.880 33 P CA 0.193 62.870 63.100 -0.706 0.000 1.088 33 P CB 0.163 31.120 31.700 -1.238 0.000 1.721 34 L N 0.208 121.349 121.223 -0.137 0.000 2.970 34 L HA 0.546 4.886 4.340 -0.000 0.000 0.214 34 L C 0.878 177.517 176.870 -0.384 0.000 1.317 34 L CA -0.479 54.271 54.840 -0.151 0.000 1.187 34 L CB 0.253 42.269 42.059 -0.072 0.000 2.155 34 L HN 0.063 nan 8.230 nan 0.000 0.554 35 D N -2.164 117.933 120.400 -0.504 0.000 2.812 35 D HA 0.195 4.835 4.640 -0.000 0.000 0.318 35 D C 0.626 176.668 176.300 -0.431 0.000 1.234 35 D CA -0.083 53.462 54.000 -0.758 0.000 0.989 35 D CB 0.623 41.201 40.800 -0.370 0.000 1.442 35 D HN 0.421 nan 8.370 nan 0.000 0.537 36 G N -1.234 107.440 108.800 -0.210 0.000 2.448 36 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 36 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 36 G C 1.018 176.062 174.900 0.240 0.000 1.127 36 G CA 0.912 46.099 45.100 0.145 0.000 0.766 36 G HN 0.670 nan 8.290 nan 0.000 0.552 37 H N 0.508 119.654 119.070 0.126 0.000 2.521 37 H HA -0.026 4.530 4.556 -0.000 0.000 0.286 37 H C 2.747 178.134 175.328 0.099 0.000 1.034 37 H CA 0.672 56.789 56.048 0.116 0.000 1.278 37 H CB 0.302 30.096 29.762 0.054 0.000 1.386 37 H HN 0.532 nan 8.280 nan 0.000 0.567 38 S N -0.087 115.680 115.700 0.111 0.000 2.469 38 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 38 S C 1.250 175.833 174.600 -0.029 0.000 0.998 38 S CA 0.544 58.732 58.200 -0.020 0.000 0.957 38 S CB -0.415 62.683 63.200 -0.169 0.000 0.764 38 S HN 0.500 nan 8.310 nan 0.000 0.514 39 W N 2.929 124.286 121.300 0.095 0.000 3.180 39 W HA 0.213 4.873 4.660 -0.000 0.000 0.254 39 W C 2.053 178.626 176.519 0.090 0.000 1.318 39 W CA -0.033 57.352 57.345 0.067 0.000 1.608 39 W CB -0.150 29.345 29.460 0.057 0.000 1.124 39 W HN 0.599 nan 8.180 nan 0.000 0.694 40 E N 0.734 121.127 120.200 0.322 0.000 2.130 40 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 40 E C 1.741 178.434 176.600 0.155 0.000 0.998 40 E CA 1.261 57.803 56.400 0.236 0.000 0.806 40 E CB -0.545 29.285 29.700 0.218 0.000 0.738 40 E HN 0.345 nan 8.360 nan 0.000 0.459 41 R N 0.173 120.745 120.500 0.119 0.000 2.189 41 R HA -0.068 4.272 4.340 -0.000 0.000 0.218 41 R C 2.118 178.443 176.300 0.041 0.000 1.074 41 R CA 1.452 57.546 56.100 -0.009 0.000 0.991 41 R CB -0.035 30.161 30.300 -0.174 0.000 0.883 41 R HN 0.215 nan 8.270 nan 0.000 0.457 42 Q N -0.706 119.177 119.800 0.138 0.000 2.165 42 Q HA 0.026 4.366 4.340 -0.000 0.000 0.197 42 Q C 2.012 178.074 176.000 0.104 0.000 0.952 42 Q CA 1.414 57.305 55.803 0.146 0.000 0.848 42 Q CB -0.202 28.711 28.738 0.292 0.000 0.931 42 Q HN 0.124 nan 8.270 nan 0.000 0.470 43 T N 1.704 116.340 114.554 0.135 0.000 2.665 43 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 43 T C 1.660 176.397 174.700 0.063 0.000 1.035 43 T CA 1.906 64.057 62.100 0.084 0.000 1.151 43 T CB -0.275 68.668 68.868 0.125 0.000 0.862 43 T HN 0.440 nan 8.240 nan 0.000 0.438 44 R N 1.111 121.648 120.500 0.062 0.000 2.148 44 R HA -0.004 4.336 4.340 -0.000 0.000 0.227 44 R C 1.902 178.223 176.300 0.036 0.000 1.103 44 R CA 1.130 57.254 56.100 0.041 0.000 0.983 44 R CB -0.279 30.037 30.300 0.026 0.000 0.874 44 R HN 0.293 nan 8.270 nan 0.000 0.451 45 E N 1.587 121.809 120.200 0.037 0.000 2.072 45 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 45 E C 2.269 178.910 176.600 0.068 0.000 0.982 45 E CA 0.835 57.259 56.400 0.039 0.000 0.803 45 E CB -0.176 29.541 29.700 0.029 0.000 0.755 45 E HN 0.397 nan 8.360 nan 0.000 0.453 46 L N 0.474 121.739 121.223 0.070 0.000 2.093 46 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 46 L C 2.579 179.560 176.870 0.184 0.000 1.085 46 L CA 0.700 55.613 54.840 0.122 0.000 0.755 46 L CB -0.458 41.607 42.059 0.011 0.000 0.904 46 L HN 0.085 nan 8.230 nan 0.000 0.435 47 L N -0.212 121.072 121.223 0.102 0.000 2.046 47 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 47 L C 2.859 179.762 176.870 0.055 0.000 1.077 47 L CA 1.155 56.042 54.840 0.077 0.000 0.747 47 L CB -0.649 41.438 42.059 0.047 0.000 0.896 47 L HN 0.233 nan 8.230 nan 0.000 0.432 48 A N -0.692 122.158 122.820 0.050 0.000 2.015 48 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 48 A C 2.112 179.712 177.584 0.026 0.000 1.163 48 A CA 1.255 53.309 52.037 0.028 0.000 0.646 48 A CB -0.357 18.657 19.000 0.023 0.000 0.806 48 A HN 0.495 nan 8.150 nan 0.000 0.448 49 Q N -1.515 118.326 119.800 0.069 0.000 2.482 49 Q HA 0.242 4.582 4.340 -0.000 0.000 0.209 49 Q C 0.904 176.843 176.000 -0.101 0.000 0.961 49 Q CA 0.373 56.211 55.803 0.059 0.000 0.945 49 Q CB 0.061 28.936 28.738 0.228 0.000 1.012 49 Q HN 0.871 nan 8.270 nan 0.000 0.515 50 G N 0.172 108.912 108.800 -0.099 0.000 2.165 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 50 G C -0.643 174.026 174.900 -0.386 0.000 1.035 50 G CA -0.413 44.559 45.100 -0.214 0.000 0.744 50 G HN 0.235 nan 8.290 nan 0.000 0.501 51 Y N -0.710 119.577 120.300 -0.021 0.000 2.453 51 Y HA 0.659 5.209 4.550 -0.000 0.000 0.326 51 Y C 0.956 176.842 175.900 -0.024 0.000 1.186 51 Y CA -1.067 57.017 58.100 -0.026 0.000 1.200 51 Y CB 1.029 39.469 38.460 -0.033 0.000 1.247 51 Y HN 0.188 nan 8.280 nan 0.000 0.482 52 R N 1.835 122.421 120.500 0.143 0.000 2.202 52 R HA 0.533 4.873 4.340 -0.000 0.000 0.334 52 R C -1.858 174.484 176.300 0.070 0.000 1.036 52 R CA -0.283 55.863 56.100 0.075 0.000 0.878 52 R CB 0.219 30.547 30.300 0.047 0.000 1.067 52 R HN 0.550 nan 8.270 nan 0.000 0.457 53 V N 7.297 127.237 119.914 0.045 0.000 2.370 53 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 53 V C 0.103 176.200 176.094 0.004 0.000 1.023 53 V CA -0.609 61.694 62.300 0.004 0.000 0.857 53 V CB 1.505 33.325 31.823 -0.004 0.000 0.985 53 V HN 0.705 nan 8.190 nan 0.000 0.443 54 I N 4.620 125.183 120.570 -0.010 0.000 2.433 54 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 54 I C 0.235 176.362 176.117 0.018 0.000 1.001 54 I CA -0.160 61.165 61.300 0.043 0.000 1.119 54 I CB 2.409 40.449 38.000 0.066 0.000 1.289 54 I HN 0.757 nan 8.210 nan 0.000 0.438 55 T N 2.559 117.157 114.554 0.074 0.000 2.908 55 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 55 T C -0.875 173.967 174.700 0.236 0.000 1.034 55 T CA -0.671 61.480 62.100 0.086 0.000 1.010 55 T CB 1.865 70.788 68.868 0.091 0.000 1.068 55 T HN 0.509 nan 8.240 nan 0.000 0.481 56 Y N -1.077 119.312 120.300 0.149 0.000 2.609 56 Y HA 0.782 5.331 4.550 -0.000 0.000 0.342 56 Y C -1.532 174.552 175.900 0.308 0.000 1.058 56 Y CA -1.425 56.786 58.100 0.184 0.000 1.055 56 Y CB 0.998 39.535 38.460 0.127 0.000 1.292 56 Y HN 0.458 nan 8.280 nan 0.000 0.476 57 D N 1.972 122.633 120.400 0.434 0.000 2.232 57 D HA 0.260 4.900 4.640 -0.000 0.000 0.242 57 D C -0.453 176.169 176.300 0.536 0.000 1.093 57 D CA -0.525 53.729 54.000 0.424 0.000 0.845 57 D CB 1.551 42.559 40.800 0.347 0.000 1.124 57 D HN 0.637 nan 8.370 nan 0.000 0.467 58 R N 1.810 122.629 120.500 0.531 0.000 2.698 58 R HA 0.020 4.359 4.340 -0.000 0.000 0.266 58 R C 0.421 177.039 176.300 0.530 0.000 1.026 58 R CA -0.504 55.820 56.100 0.373 0.000 1.102 58 R CB 0.617 30.910 30.300 -0.011 0.000 0.978 58 R HN 0.495 nan 8.270 nan 0.000 0.436 59 R N 2.416 123.187 120.500 0.452 0.000 2.566 59 R HA 0.044 4.384 4.340 -0.000 0.000 0.273 59 R C 0.695 177.281 176.300 0.477 0.000 0.981 59 R CA 0.552 56.876 56.100 0.373 0.000 1.091 59 R CB 0.074 30.511 30.300 0.227 0.000 0.924 59 R HN 0.883 nan 8.270 nan 0.000 0.411 60 G N 1.339 110.303 108.800 0.273 0.000 2.225 60 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 60 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 60 G C -0.270 174.382 174.900 -0.413 0.000 0.988 60 G CA 0.189 45.313 45.100 0.042 0.000 0.625 60 G HN 0.554 nan 8.290 nan 0.000 0.527 61 F N -0.006 120.059 119.950 0.192 0.000 2.579 61 F HA 0.627 5.154 4.527 -0.000 0.000 0.324 61 F C 1.405 177.231 175.800 0.043 0.000 1.058 61 F CA 0.340 58.400 58.000 0.099 0.000 0.944 61 F CB 1.482 40.590 39.000 0.180 0.000 1.245 61 F HN 0.805 nan 8.300 nan 0.000 0.477 62 G N 1.328 110.188 108.800 0.099 0.000 2.651 62 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.315 62 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.315 62 G C 1.121 176.007 174.900 -0.024 0.000 1.258 62 G CA 0.228 45.313 45.100 -0.024 0.000 1.002 62 G HN 1.409 nan 8.290 nan 0.000 0.551 63 G N 0.042 108.817 108.800 -0.043 0.000 3.141 63 G HA2 0.460 4.420 3.960 -0.000 0.000 0.218 63 G HA3 0.460 4.420 3.960 -0.000 0.000 0.218 63 G C 0.723 175.783 174.900 0.266 0.000 1.170 63 G CA 1.388 46.479 45.100 -0.015 0.000 0.769 63 G HN 0.850 nan 8.290 nan 0.000 0.546 64 S N -0.020 115.847 115.700 0.277 0.000 2.693 64 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 64 S C 0.633 175.352 174.600 0.198 0.000 1.192 64 S CA -0.479 57.914 58.200 0.323 0.000 0.994 64 S CB 1.284 64.699 63.200 0.358 0.000 1.012 64 S HN 0.211 nan 8.310 nan 0.000 0.550 65 S N 2.180 117.980 115.700 0.166 0.000 2.558 65 S HA 0.035 4.505 4.470 -0.000 0.000 0.293 65 S C 0.187 174.833 174.600 0.077 0.000 1.292 65 S CA -0.058 58.195 58.200 0.088 0.000 1.063 65 S CB 0.062 63.299 63.200 0.061 0.000 0.831 65 S HN 0.350 nan 8.310 nan 0.000 0.499 66 K N 3.391 123.817 120.400 0.044 0.000 2.333 66 K HA 0.189 4.509 4.320 -0.000 0.000 0.241 66 K C 0.220 176.851 176.600 0.051 0.000 1.193 66 K CA -0.250 56.055 56.287 0.031 0.000 1.142 66 K CB -0.745 31.753 32.500 -0.003 0.000 1.731 66 K HN 0.516 nan 8.250 nan 0.000 0.344 67 V N -1.316 118.642 119.914 0.073 0.000 3.214 67 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 67 V C 1.093 177.267 176.094 0.134 0.000 1.078 67 V CA -0.500 61.826 62.300 0.042 0.000 1.077 67 V CB 0.998 32.788 31.823 -0.055 0.000 1.121 67 V HN 0.418 nan 8.190 nan 0.000 0.468 68 N N -0.413 118.339 118.700 0.087 0.000 2.322 68 N HA 0.096 4.836 4.740 -0.000 0.000 0.181 68 N C 0.491 176.088 175.510 0.144 0.000 1.088 68 N CA 0.674 53.814 53.050 0.150 0.000 0.885 68 N CB 0.417 38.945 38.487 0.068 0.000 1.013 68 N HN 0.990 nan 8.380 nan 0.000 0.472 69 T N -1.964 112.572 114.554 -0.029 0.000 2.912 69 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 69 T C 0.425 174.947 174.700 -0.296 0.000 1.030 69 T CA 0.083 62.128 62.100 -0.092 0.000 1.020 69 T CB 0.981 69.809 68.868 -0.066 0.000 1.056 69 T HN 0.314 nan 8.240 nan 0.000 0.480 70 G N 2.071 110.720 108.800 -0.252 0.000 2.132 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.228 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.228 70 G C -0.150 174.410 174.900 -0.566 0.000 1.000 70 G CA 0.008 44.897 45.100 -0.351 0.000 0.693 70 G HN 0.732 nan 8.290 nan 0.000 0.515 71 Y N 2.056 122.211 120.300 -0.242 0.000 2.724 71 Y HA 0.456 5.005 4.550 -0.000 0.000 0.354 71 Y C 0.773 176.372 175.900 -0.502 0.000 1.270 71 Y CA -0.216 57.714 58.100 -0.283 0.000 1.902 71 Y CB -0.161 38.309 38.460 0.016 0.000 1.981 71 Y HN 0.559 nan 8.280 nan 0.000 0.428 72 D N -3.397 116.442 120.400 -0.934 0.000 2.609 72 D HA 0.169 4.809 4.640 -0.000 0.000 0.239 72 D C -0.252 175.581 176.300 -0.778 0.000 1.229 72 D CA -0.802 52.849 54.000 -0.582 0.000 0.808 72 D CB 0.489 41.131 40.800 -0.263 0.000 1.448 72 D HN -0.026 nan 8.370 nan 0.000 0.433 73 Y N 0.265 120.520 120.300 -0.075 0.000 2.373 73 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 73 Y C 1.492 177.477 175.900 0.142 0.000 1.129 73 Y CA 0.997 59.224 58.100 0.212 0.000 1.226 73 Y CB -0.114 38.609 38.460 0.438 0.000 1.000 73 Y HN 0.465 nan 8.280 nan 0.000 0.549 74 D N -0.880 119.593 120.400 0.121 0.000 2.117 74 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 74 D C 2.098 178.454 176.300 0.094 0.000 0.987 74 D CA 1.896 55.955 54.000 0.099 0.000 0.829 74 D CB -0.426 40.381 40.800 0.013 0.000 0.961 74 D HN 0.245 nan 8.370 nan 0.000 0.460 75 T N 0.473 114.989 114.554 -0.063 0.000 2.777 75 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 75 T C 1.685 176.436 174.700 0.085 0.000 1.040 75 T CA 0.569 62.630 62.100 -0.066 0.000 1.141 75 T CB -0.325 68.393 68.868 -0.250 0.000 0.868 75 T HN 0.036 nan 8.240 nan 0.000 0.444 76 F N 1.909 121.919 119.950 0.100 0.000 2.161 76 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 76 F C 2.632 178.593 175.800 0.268 0.000 1.089 76 F CA 0.189 58.276 58.000 0.145 0.000 1.282 76 F CB -1.301 37.719 39.000 0.034 0.000 1.010 76 F HN 0.158 nan 8.300 nan 0.000 0.485 77 A N -0.180 122.958 122.820 0.529 0.000 1.929 77 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 77 A C 2.441 180.320 177.584 0.492 0.000 1.176 77 A CA 1.400 53.772 52.037 0.559 0.000 0.628 77 A CB -1.139 18.219 19.000 0.598 0.000 0.816 77 A HN 0.268 nan 8.150 nan 0.000 0.444 78 A N 0.199 123.260 122.820 0.402 0.000 1.930 78 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 78 A C 1.732 179.412 177.584 0.161 0.000 1.175 78 A CA 1.855 54.063 52.037 0.286 0.000 0.627 78 A CB -0.539 18.611 19.000 0.251 0.000 0.815 78 A HN 0.434 nan 8.150 nan 0.000 0.443 79 D N -0.341 120.160 120.400 0.167 0.000 2.104 79 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 79 D C 1.842 178.106 176.300 -0.061 0.000 0.994 79 D CA 1.407 55.452 54.000 0.074 0.000 0.830 79 D CB -0.469 40.434 40.800 0.172 0.000 0.959 79 D HN 0.351 nan 8.370 nan 0.000 0.452 80 L N 0.508 121.748 121.223 0.028 0.000 2.046 80 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 80 L C 2.205 178.980 176.870 -0.159 0.000 1.077 80 L CA 1.851 56.627 54.840 -0.106 0.000 0.747 80 L CB -0.803 41.299 42.059 0.071 0.000 0.896 80 L HN 0.222 nan 8.230 nan 0.000 0.432 81 H N -1.129 117.861 119.070 -0.133 0.000 2.319 81 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 81 H C 1.715 176.915 175.328 -0.214 0.000 1.092 81 H CA 2.071 57.991 56.048 -0.215 0.000 1.302 81 H CB 0.101 29.379 29.762 -0.807 0.000 1.373 81 H HN 0.399 nan 8.280 nan 0.000 0.497 82 T N 0.665 115.054 114.554 -0.275 0.000 2.788 82 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 82 T C 2.320 176.826 174.700 -0.322 0.000 1.044 82 T CA 1.101 63.021 62.100 -0.299 0.000 1.139 82 T CB -0.328 68.450 68.868 -0.151 0.000 0.867 82 T HN 0.135 nan 8.240 nan 0.000 0.454 83 V N 1.680 121.378 119.914 -0.360 0.000 2.287 83 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 83 V C 2.476 178.354 176.094 -0.360 0.000 1.053 83 V CA 1.583 63.620 62.300 -0.437 0.000 1.027 83 V CB -0.659 30.796 31.823 -0.614 0.000 0.646 83 V HN 0.460 nan 8.190 nan 0.000 0.447 84 L N -0.530 120.499 121.223 -0.323 0.000 2.093 84 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 84 L C 2.712 179.451 176.870 -0.219 0.000 1.085 84 L CA 1.292 55.984 54.840 -0.247 0.000 0.755 84 L CB -0.675 41.250 42.059 -0.223 0.000 0.904 84 L HN 0.349 nan 8.230 nan 0.000 0.435 85 E N -0.250 119.774 120.200 -0.293 0.000 2.072 85 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 85 E C 2.218 178.703 176.600 -0.191 0.000 0.982 85 E CA 1.481 57.728 56.400 -0.255 0.000 0.803 85 E CB -0.404 29.067 29.700 -0.381 0.000 0.755 85 E HN 0.396 nan 8.360 nan 0.000 0.453 86 T N 1.977 116.403 114.554 -0.215 0.000 2.720 86 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 86 T C 1.929 176.541 174.700 -0.147 0.000 1.037 86 T CA 0.868 62.866 62.100 -0.171 0.000 1.144 86 T CB -0.114 68.633 68.868 -0.200 0.000 0.864 86 T HN 0.090 nan 8.240 nan 0.000 0.444 87 L N 0.736 121.853 121.223 -0.176 0.000 2.591 87 L HA 0.148 4.488 4.340 -0.000 0.000 0.228 87 L C 0.701 177.520 176.870 -0.086 0.000 1.133 87 L CA 0.021 54.784 54.840 -0.128 0.000 0.880 87 L CB -0.364 41.601 42.059 -0.157 0.000 1.033 87 L HN 0.193 nan 8.230 nan 0.000 0.450 88 D N 1.500 121.845 120.400 -0.093 0.000 2.697 88 D HA -0.209 4.430 4.640 -0.000 0.000 0.235 88 D C -0.188 176.084 176.300 -0.046 0.000 1.167 88 D CA 0.582 54.545 54.000 -0.063 0.000 0.656 88 D CB -0.894 39.881 40.800 -0.043 0.000 1.025 88 D HN 0.170 nan 8.370 nan 0.000 0.419 89 L N 0.968 122.156 121.223 -0.059 0.000 2.331 89 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 89 L C 1.327 178.187 176.870 -0.016 0.000 1.106 89 L CA -0.195 54.621 54.840 -0.039 0.000 0.824 89 L CB 0.895 42.919 42.059 -0.058 0.000 1.142 89 L HN -0.014 nan 8.230 nan 0.000 0.443 90 R N 2.018 122.517 120.500 -0.001 0.000 2.854 90 R HA 0.306 4.646 4.340 -0.000 0.000 0.271 90 R C -0.798 175.516 176.300 0.023 0.000 0.994 90 R CA -0.970 55.141 56.100 0.017 0.000 0.945 90 R CB 1.577 31.888 30.300 0.017 0.000 1.194 90 R HN 0.612 nan 8.270 nan 0.000 0.476 91 D N 0.192 120.614 120.400 0.036 0.000 2.772 91 D HA -0.121 4.519 4.640 -0.000 0.000 0.233 91 D C -0.320 175.998 176.300 0.030 0.000 1.143 91 D CA 0.764 54.786 54.000 0.037 0.000 0.700 91 D CB -1.259 39.559 40.800 0.030 0.000 1.076 91 D HN 0.151 nan 8.370 nan 0.000 0.430 92 V N 0.208 120.137 119.914 0.026 0.000 2.583 92 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 92 V C 1.114 177.203 176.094 -0.007 0.000 1.051 92 V CA -0.733 61.568 62.300 0.001 0.000 1.010 92 V CB 2.003 33.812 31.823 -0.023 0.000 0.988 92 V HN -0.029 nan 8.190 nan 0.000 0.478 93 V N 6.324 126.216 119.914 -0.037 0.000 2.385 93 V HA 0.320 4.439 4.120 -0.000 0.000 0.269 93 V C 0.068 176.115 176.094 -0.078 0.000 1.043 93 V CA -0.266 62.000 62.300 -0.058 0.000 0.906 93 V CB 0.977 32.727 31.823 -0.121 0.000 0.995 93 V HN 0.591 nan 8.190 nan 0.000 0.467 94 L N 5.957 127.142 121.223 -0.063 0.000 2.289 94 L HA 0.627 4.967 4.340 -0.000 0.000 0.285 94 L C -0.575 176.209 176.870 -0.144 0.000 1.049 94 L CA -0.558 54.217 54.840 -0.109 0.000 0.804 94 L CB 1.703 43.701 42.059 -0.102 0.000 1.195 94 L HN 0.353 nan 8.230 nan 0.000 0.428 95 V N 2.119 121.926 119.914 -0.178 0.000 2.483 95 V HA 0.650 4.770 4.120 -0.000 0.000 0.297 95 V C 0.310 176.364 176.094 -0.068 0.000 1.027 95 V CA -0.525 61.677 62.300 -0.164 0.000 0.855 95 V CB 1.668 33.342 31.823 -0.247 0.000 0.995 95 V HN 0.871 nan 8.190 nan 0.000 0.424 96 G N 2.880 111.691 108.800 0.019 0.000 2.448 96 G HA2 0.722 4.682 3.960 -0.000 0.000 0.324 96 G HA3 0.722 4.682 3.960 -0.000 0.000 0.324 96 G C -1.686 173.440 174.900 0.377 0.000 1.203 96 G CA -0.538 44.672 45.100 0.184 0.000 0.954 96 G HN 0.548 nan 8.290 nan 0.000 0.480 97 F N 2.454 122.561 119.950 0.261 0.000 2.518 97 F HA 0.610 5.137 4.527 -0.000 0.000 0.323 97 F C 0.740 176.538 175.800 -0.004 0.000 1.129 97 F CA 0.273 58.304 58.000 0.052 0.000 0.920 97 F CB 2.017 40.874 39.000 -0.239 0.000 1.160 97 F HN 0.877 nan 8.300 nan 0.000 0.440 98 S N 4.391 119.546 115.700 -0.908 0.000 4.114 98 S HA -0.381 4.089 4.470 -0.000 0.000 0.618 98 S C 1.600 176.041 174.600 -0.265 0.000 1.937 98 S CA 1.807 59.598 58.200 -0.682 0.000 4.228 98 S CB -1.253 61.364 63.200 -0.972 0.000 0.216 98 S HN 0.889 nan 8.310 nan 0.000 0.528 99 M N 1.078 120.575 119.600 -0.171 0.000 2.192 99 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 99 M C 2.209 178.555 176.300 0.077 0.000 1.071 99 M CA 2.090 57.399 55.300 0.014 0.000 1.082 99 M CB -0.997 31.604 32.600 0.002 0.000 1.373 99 M HN 0.745 nan 8.290 nan 0.000 0.408 100 G N -0.308 108.493 108.800 0.001 0.000 2.470 100 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 100 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 100 G C 1.445 176.391 174.900 0.077 0.000 1.121 100 G CA 1.382 46.517 45.100 0.058 0.000 0.766 100 G HN 0.583 nan 8.290 nan 0.000 0.553 101 T N -1.604 112.972 114.554 0.037 0.000 2.915 101 T HA 0.081 4.431 4.350 -0.000 0.000 0.269 101 T C 2.377 177.045 174.700 -0.052 0.000 1.071 101 T CA 1.389 63.544 62.100 0.093 0.000 1.132 101 T CB -0.239 68.745 68.868 0.194 0.000 0.878 101 T HN 0.173 nan 8.240 nan 0.000 0.479 102 G N 1.229 109.858 108.800 -0.284 0.000 2.402 102 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 102 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 102 G C 1.476 176.374 174.900 -0.002 0.000 1.162 102 G CA 0.604 45.269 45.100 -0.725 0.000 0.777 102 G HN 0.507 nan 8.290 nan 0.000 0.539 103 E N -0.094 120.330 120.200 0.374 0.000 2.085 103 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 103 E C 2.461 179.275 176.600 0.357 0.000 0.994 103 E CA 0.653 57.332 56.400 0.465 0.000 0.801 103 E CB -0.259 29.660 29.700 0.365 0.000 0.743 103 E HN 0.288 nan 8.360 nan 0.000 0.453 104 L N 0.116 121.471 121.223 0.220 0.000 1.989 104 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 104 L C 2.192 179.289 176.870 0.378 0.000 1.071 104 L CA 2.128 57.085 54.840 0.196 0.000 0.749 104 L CB -0.935 41.028 42.059 -0.160 0.000 0.890 104 L HN 0.155 nan 8.230 nan 0.000 0.431 105 A N -1.117 121.945 122.820 0.403 0.000 1.897 105 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 105 A C 2.432 180.205 177.584 0.315 0.000 1.181 105 A CA 1.489 53.745 52.037 0.365 0.000 0.620 105 A CB -0.436 18.678 19.000 0.190 0.000 0.821 105 A HN 0.298 nan 8.150 nan 0.000 0.443 106 R N -1.288 119.420 120.500 0.347 0.000 2.092 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 106 R C 1.864 178.367 176.300 0.338 0.000 1.119 106 R CA 1.819 58.126 56.100 0.344 0.000 0.970 106 R CB -1.042 29.526 30.300 0.447 0.000 0.864 106 R HN 0.618 nan 8.270 nan 0.000 0.440 107 Y N -0.226 120.274 120.300 0.333 0.000 2.145 107 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 107 Y C 1.852 177.953 175.900 0.336 0.000 1.145 107 Y CA 1.993 60.331 58.100 0.397 0.000 1.148 107 Y CB -0.343 38.315 38.460 0.331 0.000 0.981 107 Y HN -0.097 nan 8.280 nan 0.000 0.507 108 V N 0.558 120.635 119.914 0.271 0.000 2.343 108 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 108 V C 2.697 178.820 176.094 0.047 0.000 1.051 108 V CA 1.784 64.182 62.300 0.164 0.000 1.036 108 V CB -1.566 30.431 31.823 0.292 0.000 0.654 108 V HN 0.590 nan 8.190 nan 0.000 0.451 109 A N -0.157 122.704 122.820 0.069 0.000 1.908 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 109 A C 2.355 179.862 177.584 -0.128 0.000 1.181 109 A CA 1.590 53.628 52.037 0.001 0.000 0.627 109 A CB -0.359 18.660 19.000 0.032 0.000 0.818 109 A HN 0.451 nan 8.150 nan 0.000 0.445 110 R N -2.517 117.838 120.500 -0.243 0.000 2.173 110 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 110 R C 0.748 176.525 176.300 -0.871 0.000 1.035 110 R CA 1.041 56.794 56.100 -0.578 0.000 1.004 110 R CB -0.176 29.665 30.300 -0.766 0.000 0.917 110 R HN 0.715 nan 8.270 nan 0.000 0.462 111 Y N -0.803 119.285 120.300 -0.354 0.000 2.471 111 Y HA 0.332 4.882 4.550 -0.000 0.000 0.249 111 Y C 1.205 176.911 175.900 -0.323 0.000 1.116 111 Y CA 0.234 58.076 58.100 -0.429 0.000 1.240 111 Y CB 0.822 38.866 38.460 -0.693 0.000 1.251 111 Y HN 0.204 nan 8.280 nan 0.000 0.527 112 G N 1.535 110.246 108.800 -0.148 0.000 2.681 112 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 112 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 112 G C -0.014 174.914 174.900 0.047 0.000 1.353 112 G CA 0.002 45.071 45.100 -0.050 0.000 0.872 112 G HN 0.629 nan 8.290 nan 0.000 0.557 113 H N -0.885 118.241 119.070 0.094 0.000 2.750 113 H HA 0.355 4.911 4.556 -0.000 0.000 0.252 113 H C 1.188 176.604 175.328 0.148 0.000 1.176 113 H CA 0.537 56.685 56.048 0.166 0.000 0.987 113 H CB 0.303 30.157 29.762 0.152 0.000 1.810 113 H HN 0.462 nan 8.280 nan 0.000 0.630 114 E N 1.952 122.127 120.200 -0.040 0.000 2.171 114 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 114 E C 1.508 178.167 176.600 0.097 0.000 0.997 114 E CA 0.742 57.144 56.400 0.004 0.000 0.810 114 E CB 0.074 29.769 29.700 -0.008 0.000 0.738 114 E HN 0.588 nan 8.360 nan 0.000 0.467 115 R N 0.192 120.783 120.500 0.153 0.000 2.297 115 R HA 0.110 4.450 4.340 -0.000 0.000 0.197 115 R C 0.234 176.612 176.300 0.130 0.000 0.943 115 R CA -0.018 56.159 56.100 0.129 0.000 1.038 115 R CB 0.672 31.052 30.300 0.132 0.000 0.957 115 R HN -0.108 nan 8.270 nan 0.000 0.484 116 V N 0.789 120.817 119.914 0.190 0.000 2.394 116 V HA 0.239 4.359 4.120 -0.000 0.000 0.282 116 V C 0.792 176.969 176.094 0.137 0.000 1.031 116 V CA -0.163 62.239 62.300 0.170 0.000 0.881 116 V CB 1.385 33.359 31.823 0.251 0.000 0.982 116 V HN 0.183 nan 8.190 nan 0.000 0.451 117 A N 5.146 128.013 122.820 0.079 0.000 1.911 117 A HA 0.275 4.595 4.320 -0.000 0.000 0.212 117 A C 0.870 178.473 177.584 0.032 0.000 1.189 117 A CA 0.830 52.895 52.037 0.047 0.000 0.639 117 A CB 0.229 19.238 19.000 0.015 0.000 0.839 117 A HN 0.713 nan 8.150 nan 0.000 0.449 118 K N -1.354 119.067 120.400 0.035 0.000 2.556 118 K HA 0.682 5.002 4.320 -0.000 0.000 0.274 118 K C -1.918 174.770 176.600 0.147 0.000 0.966 118 K CA -0.498 55.833 56.287 0.073 0.000 0.865 118 K CB 2.031 34.467 32.500 -0.107 0.000 1.444 118 K HN 0.144 nan 8.250 nan 0.000 0.433 119 L N 1.370 122.751 121.223 0.263 0.000 2.381 119 L HA 0.693 5.033 4.340 -0.000 0.000 0.274 119 L C -0.962 175.941 176.870 0.056 0.000 0.988 119 L CA -0.857 54.036 54.840 0.089 0.000 0.824 119 L CB 2.058 44.190 42.059 0.121 0.000 1.263 119 L HN 0.731 nan 8.230 nan 0.000 0.410 120 A N 3.251 125.979 122.820 -0.154 0.000 2.330 120 A HA 0.815 5.135 4.320 -0.000 0.000 0.313 120 A C -1.275 176.160 177.584 -0.248 0.000 1.124 120 A CA -0.279 51.644 52.037 -0.189 0.000 0.774 120 A CB 0.555 19.495 19.000 -0.100 0.000 1.198 120 A HN 0.517 nan 8.150 nan 0.000 0.465 121 F N 2.897 122.843 119.950 -0.007 0.000 2.347 121 F HA 0.479 5.006 4.527 -0.000 0.000 0.366 121 F C -0.115 175.736 175.800 0.086 0.000 1.107 121 F CA -0.325 57.734 58.000 0.098 0.000 1.058 121 F CB 1.460 40.584 39.000 0.207 0.000 1.236 121 F HN 0.347 nan 8.300 nan 0.000 0.456 122 L N 3.620 124.992 121.223 0.249 0.000 2.313 122 L HA 0.666 5.006 4.340 -0.000 0.000 0.283 122 L C 0.498 177.403 176.870 0.059 0.000 1.013 122 L CA -1.326 53.627 54.840 0.187 0.000 0.816 122 L CB 1.616 43.846 42.059 0.284 0.000 1.236 122 L HN 0.806 nan 8.230 nan 0.000 0.419 123 A N 2.489 125.257 122.820 -0.087 0.000 2.416 123 A HA -0.150 4.170 4.320 -0.000 0.000 0.293 123 A C 0.443 177.966 177.584 -0.102 0.000 1.452 123 A CA 0.431 52.207 52.037 -0.435 0.000 0.738 123 A CB -1.910 16.642 19.000 -0.745 0.000 1.123 123 A HN 0.653 nan 8.150 nan 0.000 0.389 124 S N -0.175 115.675 115.700 0.249 0.000 2.580 124 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 124 S C 1.571 176.233 174.600 0.103 0.000 1.329 124 S CA -0.098 58.225 58.200 0.205 0.000 1.036 124 S CB 1.066 64.487 63.200 0.369 0.000 0.919 124 S HN 0.509 nan 8.310 nan 0.000 0.515 125 L N 0.736 121.907 121.223 -0.087 0.000 2.240 125 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 125 L C 0.770 177.556 176.870 -0.139 0.000 1.106 125 L CA 0.799 55.573 54.840 -0.110 0.000 0.793 125 L CB -0.229 41.705 42.059 -0.209 0.000 0.927 125 L HN 0.560 nan 8.230 nan 0.000 0.446 126 E N 0.187 120.151 120.200 -0.394 0.000 2.418 126 E HA -0.031 4.319 4.350 -0.000 0.000 0.261 126 E C -1.618 174.795 176.600 -0.311 0.000 1.070 126 E CA -0.879 55.198 56.400 -0.539 0.000 0.931 126 E CB 0.296 29.138 29.700 -1.429 0.000 0.954 126 E HN -0.052 nan 8.360 nan 0.000 0.439 127 P HA 0.106 nan 4.420 nan 0.000 0.228 127 P C -0.584 176.842 177.300 0.209 0.000 1.166 127 P CA 0.432 63.477 63.100 -0.092 0.000 0.812 127 P CB 0.591 32.265 31.700 -0.042 0.000 0.857 128 F N 0.188 120.151 119.950 0.021 0.000 3.127 128 F HA 0.214 4.741 4.527 -0.000 0.000 0.356 128 F C 0.014 175.827 175.800 0.023 0.000 1.208 128 F CA -1.480 56.538 58.000 0.031 0.000 1.250 128 F CB 0.211 39.201 39.000 -0.018 0.000 1.581 128 F HN -0.365 nan 8.300 nan 0.000 0.691 129 L N 5.049 126.370 121.223 0.164 0.000 2.270 129 L HA 0.341 4.681 4.340 -0.000 0.000 0.210 129 L C -0.003 176.801 176.870 -0.110 0.000 1.104 129 L CA 1.297 56.151 54.840 0.023 0.000 0.804 129 L CB 0.038 42.141 42.059 0.073 0.000 0.937 129 L HN 0.337 nan 8.230 nan 0.000 0.450 130 V N 0.884 120.575 119.914 -0.372 0.000 2.439 130 V HA 0.227 4.347 4.120 -0.000 0.000 0.282 130 V C 0.105 175.935 176.094 -0.440 0.000 1.039 130 V CA -0.635 61.491 62.300 -0.290 0.000 0.913 130 V CB 1.283 32.930 31.823 -0.294 0.000 0.983 130 V HN 0.426 nan 8.190 nan 0.000 0.460 131 Q N 5.955 125.651 119.800 -0.172 0.000 2.300 131 Q HA 0.270 4.610 4.340 -0.000 0.000 0.280 131 Q C -0.587 175.307 176.000 -0.177 0.000 1.033 131 Q CA 0.192 55.892 55.803 -0.172 0.000 0.903 131 Q CB 0.409 29.113 28.738 -0.058 0.000 1.195 131 Q HN 0.656 nan 8.270 nan 0.000 0.386 132 R N 2.706 123.102 120.500 -0.174 0.000 2.831 132 R HA 0.173 4.512 4.340 -0.000 0.000 0.266 132 R C -0.099 176.182 176.300 -0.030 0.000 1.051 132 R CA -0.742 55.311 56.100 -0.078 0.000 0.943 132 R CB 0.490 30.768 30.300 -0.037 0.000 1.228 132 R HN 0.683 nan 8.270 nan 0.000 0.467 133 D N 0.991 121.391 120.400 0.001 0.000 2.149 133 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 133 D C 0.962 177.272 176.300 0.017 0.000 0.990 133 D CA 1.715 55.720 54.000 0.007 0.000 0.839 133 D CB 0.112 40.919 40.800 0.012 0.000 0.948 133 D HN 0.546 nan 8.370 nan 0.000 0.460 134 D N -1.008 119.417 120.400 0.041 0.000 2.340 134 D HA -0.038 4.602 4.640 -0.000 0.000 0.217 134 D C -0.023 176.325 176.300 0.079 0.000 1.081 134 D CA -0.088 53.948 54.000 0.060 0.000 0.842 134 D CB -0.383 40.462 40.800 0.076 0.000 0.934 134 D HN -0.041 nan 8.370 nan 0.000 0.511 135 N N 0.751 119.470 118.700 0.031 0.000 2.687 135 N HA 0.181 4.921 4.740 -0.000 0.000 0.275 135 N C -2.098 173.369 175.510 -0.072 0.000 1.789 135 N CA -1.426 51.613 53.050 -0.018 0.000 0.806 135 N CB 1.350 39.741 38.487 -0.160 0.000 1.256 135 N HN -0.201 nan 8.380 nan 0.000 0.500 136 P HA -0.097 nan 4.420 nan 0.000 0.222 136 P C 0.296 177.577 177.300 -0.033 0.000 1.147 136 P CA 1.083 64.165 63.100 -0.030 0.000 0.790 136 P CB 0.466 32.159 31.700 -0.012 0.000 0.780 137 E N -0.072 120.109 120.200 -0.031 0.000 2.481 137 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 137 E C 1.386 177.967 176.600 -0.031 0.000 1.047 137 E CA -0.202 56.185 56.400 -0.022 0.000 0.867 137 E CB -0.114 29.581 29.700 -0.008 0.000 0.858 137 E HN 0.251 nan 8.360 nan 0.000 0.513 138 G N 0.858 109.614 108.800 -0.073 0.000 2.616 138 G HA2 0.254 4.214 3.960 -0.000 0.000 0.268 138 G HA3 0.254 4.214 3.960 -0.000 0.000 0.268 138 G C -0.078 174.819 174.900 -0.005 0.000 1.213 138 G CA -0.592 44.460 45.100 -0.080 0.000 0.926 138 G HN -0.047 nan 8.290 nan 0.000 0.523 139 V N 1.944 121.907 119.914 0.082 0.000 2.509 139 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 139 V C -1.811 174.376 176.094 0.155 0.000 1.047 139 V CA -1.212 61.166 62.300 0.130 0.000 0.952 139 V CB 1.593 33.554 31.823 0.230 0.000 0.988 139 V HN 0.512 nan 8.190 nan 0.000 0.469 140 P HA 0.016 nan 4.420 nan 0.000 0.266 140 P C 0.500 177.867 177.300 0.112 0.000 1.195 140 P CA 0.143 63.274 63.100 0.051 0.000 0.768 140 P CB 0.517 32.218 31.700 0.002 0.000 0.838 141 Q N 3.022 122.909 119.800 0.145 0.000 2.197 141 Q HA -0.266 4.074 4.340 -0.000 0.000 0.207 141 Q C 1.438 177.522 176.000 0.140 0.000 0.984 141 Q CA 2.018 57.957 55.803 0.228 0.000 0.869 141 Q CB -0.599 28.208 28.738 0.114 0.000 0.906 141 Q HN 0.460 nan 8.270 nan 0.000 0.426 142 E N -1.160 119.060 120.200 0.033 0.000 2.209 142 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 142 E C 1.822 178.372 176.600 -0.083 0.000 0.993 142 E CA 1.196 57.586 56.400 -0.017 0.000 0.819 142 E CB 0.008 29.694 29.700 -0.024 0.000 0.745 142 E HN 0.227 nan 8.360 nan 0.000 0.477 143 V N 0.308 120.106 119.914 -0.195 0.000 2.287 143 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 143 V C 1.739 177.576 176.094 -0.430 0.000 1.053 143 V CA 1.772 63.842 62.300 -0.384 0.000 1.027 143 V CB -0.469 30.967 31.823 -0.646 0.000 0.646 143 V HN 0.250 nan 8.190 nan 0.000 0.447 144 F N 0.269 120.234 119.950 0.025 0.000 2.206 144 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 144 F C 2.268 178.026 175.800 -0.070 0.000 1.090 144 F CA 1.046 59.046 58.000 -0.000 0.000 1.323 144 F CB -0.823 38.187 39.000 0.018 0.000 1.028 144 F HN 0.176 nan 8.300 nan 0.000 0.492 145 D N 0.218 120.658 120.400 0.067 0.000 2.123 145 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 145 D C 2.538 178.792 176.300 -0.077 0.000 0.992 145 D CA 1.602 55.593 54.000 -0.015 0.000 0.833 145 D CB -0.941 39.850 40.800 -0.014 0.000 0.954 145 D HN 0.348 nan 8.370 nan 0.000 0.455 146 G N 0.582 109.332 108.800 -0.083 0.000 2.402 146 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 146 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 146 G C 1.837 176.642 174.900 -0.157 0.000 1.162 146 G CA 0.209 45.252 45.100 -0.096 0.000 0.777 146 G HN 0.254 nan 8.290 nan 0.000 0.539 147 I N 0.453 120.919 120.570 -0.173 0.000 2.179 147 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 147 I C 2.771 178.561 176.117 -0.546 0.000 1.088 147 I CA 1.280 62.362 61.300 -0.363 0.000 1.357 147 I CB -0.245 37.684 38.000 -0.118 0.000 1.051 147 I HN 0.225 nan 8.210 nan 0.000 0.409 148 E N 0.831 120.832 120.200 -0.332 0.000 2.058 148 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 148 E C 2.311 178.695 176.600 -0.361 0.000 0.997 148 E CA 1.507 57.718 56.400 -0.315 0.000 0.801 148 E CB -0.234 29.352 29.700 -0.189 0.000 0.746 148 E HN 0.530 nan 8.360 nan 0.000 0.450 149 A N 1.122 123.769 122.820 -0.289 0.000 1.933 149 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 149 A C 2.334 179.754 177.584 -0.274 0.000 1.175 149 A CA 1.674 53.556 52.037 -0.259 0.000 0.628 149 A CB -0.593 18.307 19.000 -0.167 0.000 0.814 149 A HN 0.305 nan 8.150 nan 0.000 0.444 150 A N -0.218 122.415 122.820 -0.313 0.000 1.898 150 A HA 0.234 4.553 4.320 -0.000 0.000 0.216 150 A C 2.491 179.856 177.584 -0.364 0.000 1.181 150 A CA 1.886 53.776 52.037 -0.246 0.000 0.620 150 A CB -0.957 17.955 19.000 -0.147 0.000 0.819 150 A HN 1.003 nan 8.150 nan 0.000 0.442 151 A N -0.355 121.994 122.820 -0.786 0.000 1.930 151 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 151 A C 2.136 179.522 177.584 -0.330 0.000 1.175 151 A CA 1.877 53.428 52.037 -0.811 0.000 0.627 151 A CB -0.378 18.026 19.000 -0.992 0.000 0.815 151 A HN 0.528 nan 8.150 nan 0.000 0.443 152 K N -0.602 119.565 120.400 -0.389 0.000 2.103 152 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 152 K C 2.011 178.450 176.600 -0.269 0.000 1.052 152 K CA 1.063 57.053 56.287 -0.496 0.000 0.945 152 K CB -0.425 31.496 32.500 -0.965 0.000 0.722 152 K HN 0.374 nan 8.250 nan 0.000 0.443 153 G N 0.401 109.074 108.800 -0.212 0.000 2.418 153 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 153 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 153 G C 0.146 175.036 174.900 -0.017 0.000 1.158 153 G CA 1.040 46.078 45.100 -0.104 0.000 0.771 153 G HN 0.462 nan 8.290 nan 0.000 0.545 154 D N -1.733 118.674 120.400 0.013 0.000 2.296 154 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 154 D C 1.482 177.836 176.300 0.090 0.000 1.324 154 D CA -0.560 53.510 54.000 0.117 0.000 0.940 154 D CB 0.149 41.054 40.800 0.175 0.000 1.492 154 D HN 0.272 nan 8.370 nan 0.000 0.531 155 R N 1.891 122.343 120.500 -0.079 0.000 2.152 155 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 155 R C 0.939 177.045 176.300 -0.323 0.000 1.117 155 R CA 0.873 56.763 56.100 -0.349 0.000 0.981 155 R CB -0.508 29.463 30.300 -0.548 0.000 0.870 155 R HN 0.254 nan 8.270 nan 0.000 0.451 156 F N 1.966 121.993 119.950 0.129 0.000 2.113 156 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 156 F C 2.906 179.006 175.800 0.501 0.000 1.103 156 F CA 1.340 59.556 58.000 0.362 0.000 1.248 156 F CB -0.432 38.798 39.000 0.383 0.000 0.999 156 F HN 0.140 nan 8.300 nan 0.000 0.475 157 A N 0.314 123.441 122.820 0.512 0.000 1.929 157 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 157 A C 2.119 179.907 177.584 0.341 0.000 1.176 157 A CA 1.089 53.356 52.037 0.384 0.000 0.628 157 A CB -1.469 17.697 19.000 0.277 0.000 0.816 157 A HN 0.731 nan 8.150 nan 0.000 0.444 158 W N 0.145 121.499 121.300 0.090 0.000 2.338 158 W HA -0.245 4.415 4.660 -0.000 0.000 0.304 158 W C 1.538 178.132 176.519 0.124 0.000 1.212 158 W CA 1.689 59.041 57.345 0.012 0.000 1.264 158 W CB -0.530 28.813 29.460 -0.195 0.000 1.142 158 W HN 0.377 nan 8.180 nan 0.000 0.512 159 F N 1.494 121.371 119.950 -0.122 0.000 2.216 159 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 159 F C 2.660 178.500 175.800 0.068 0.000 1.085 159 F CA 1.774 59.591 58.000 -0.304 0.000 1.326 159 F CB -0.817 38.079 39.000 -0.172 0.000 1.027 159 F HN -0.231 nan 8.300 nan 0.000 0.497 160 T N -0.559 114.302 114.554 0.511 0.000 2.652 160 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 160 T C 1.398 176.210 174.700 0.187 0.000 1.039 160 T CA 1.720 64.036 62.100 0.360 0.000 1.153 160 T CB -0.376 68.624 68.868 0.219 0.000 0.863 160 T HN 0.182 nan 8.240 nan 0.000 0.428 161 D N 0.410 120.862 120.400 0.086 0.000 2.117 161 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 161 D C 1.751 178.000 176.300 -0.085 0.000 0.987 161 D CA 0.733 54.754 54.000 0.034 0.000 0.829 161 D CB -0.491 40.373 40.800 0.107 0.000 0.961 161 D HN 0.340 nan 8.370 nan 0.000 0.460 162 F N 0.586 120.188 119.950 -0.579 0.000 2.095 162 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 162 F C 2.164 177.837 175.800 -0.212 0.000 1.104 162 F CA 1.457 59.071 58.000 -0.642 0.000 1.232 162 F CB -0.579 37.746 39.000 -1.125 0.000 0.987 162 F HN -0.007 nan 8.300 nan 0.000 0.475 163 Y N 0.268 120.552 120.300 -0.025 0.000 2.352 163 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 163 Y C 2.359 178.315 175.900 0.094 0.000 1.136 163 Y CA 0.924 59.018 58.100 -0.009 0.000 1.227 163 Y CB -0.263 38.303 38.460 0.176 0.000 0.991 163 Y HN 0.018 nan 8.280 nan 0.000 0.545 164 K N 0.100 120.624 120.400 0.206 0.000 2.032 164 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 164 K C 1.546 178.208 176.600 0.105 0.000 1.048 164 K CA 1.567 57.949 56.287 0.158 0.000 0.927 164 K CB -0.154 32.409 32.500 0.105 0.000 0.712 164 K HN 0.305 nan 8.250 nan 0.000 0.441 165 N N 0.108 118.811 118.700 0.005 0.000 2.354 165 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 165 N C 1.567 177.029 175.510 -0.080 0.000 1.021 165 N CA 0.640 53.668 53.050 -0.038 0.000 0.887 165 N CB -0.102 38.345 38.487 -0.067 0.000 0.974 165 N HN 0.103 nan 8.380 nan 0.000 0.437 166 F N 0.633 120.346 119.950 -0.394 0.000 2.134 166 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 166 F C 1.272 176.921 175.800 -0.251 0.000 1.097 166 F CA 1.395 59.115 58.000 -0.466 0.000 1.264 166 F CB -0.002 38.558 39.000 -0.733 0.000 1.001 166 F HN -0.042 nan 8.300 nan 0.000 0.479 167 Y N 0.202 120.639 120.300 0.229 0.000 2.458 167 Y HA 0.210 4.760 4.550 -0.000 0.000 0.256 167 Y C 0.384 176.333 175.900 0.082 0.000 1.159 167 Y CA -0.471 57.716 58.100 0.146 0.000 1.261 167 Y CB -0.767 37.811 38.460 0.196 0.000 1.119 167 Y HN -0.014 nan 8.280 nan 0.000 0.524 168 N N 0.646 119.453 118.700 0.178 0.000 2.667 168 N HA -0.221 4.519 4.740 -0.000 0.000 0.263 168 N C 0.680 176.273 175.510 0.138 0.000 1.038 168 N CA 0.570 53.694 53.050 0.124 0.000 0.749 168 N CB -1.326 37.216 38.487 0.093 0.000 0.892 168 N HN 0.416 nan 8.380 nan 0.000 0.546 169 L N -0.528 120.787 121.223 0.152 0.000 2.191 169 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 169 L C 1.640 178.556 176.870 0.076 0.000 1.103 169 L CA 1.044 55.957 54.840 0.122 0.000 0.769 169 L CB -0.138 41.996 42.059 0.125 0.000 0.908 169 L HN 0.174 nan 8.230 nan 0.000 0.438 170 D N -0.023 120.418 120.400 0.069 0.000 2.149 170 D HA -0.243 4.397 4.640 -0.000 0.000 0.198 170 D C 2.059 178.386 176.300 0.046 0.000 0.990 170 D CA 1.341 55.370 54.000 0.050 0.000 0.839 170 D CB 0.110 40.937 40.800 0.045 0.000 0.948 170 D HN 0.432 nan 8.370 nan 0.000 0.460 171 E N -0.461 119.773 120.200 0.056 0.000 2.140 171 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 171 E C 1.214 177.845 176.600 0.053 0.000 0.973 171 E CA 0.483 56.915 56.400 0.052 0.000 0.829 171 E CB 0.312 30.048 29.700 0.061 0.000 0.781 171 E HN 0.056 nan 8.360 nan 0.000 0.466 172 N N 0.372 119.112 118.700 0.068 0.000 2.294 172 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 172 N C 0.032 175.563 175.510 0.035 0.000 1.107 172 N CA -0.114 52.975 53.050 0.064 0.000 0.884 172 N CB 0.350 38.903 38.487 0.110 0.000 1.030 172 N HN 0.126 nan 8.380 nan 0.000 0.482 173 L N 1.184 122.425 121.223 0.029 0.000 2.513 173 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 173 L C 1.288 178.157 176.870 -0.002 0.000 1.187 173 L CA 0.953 55.794 54.840 0.002 0.000 0.895 173 L CB -0.081 41.981 42.059 0.005 0.000 1.147 173 L HN 0.472 nan 8.230 nan 0.000 0.483 174 G N 2.224 111.017 108.800 -0.011 0.000 2.205 174 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.261 174 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.261 174 G C 0.778 175.673 174.900 -0.008 0.000 0.980 174 G CA 0.977 46.071 45.100 -0.009 0.000 0.632 174 G HN 1.064 nan 8.290 nan 0.000 0.533 175 S N -1.385 114.311 115.700 -0.006 0.000 2.931 175 S HA 0.332 4.802 4.470 -0.000 0.000 0.251 175 S C 1.618 176.200 174.600 -0.029 0.000 1.078 175 S CA 0.719 58.909 58.200 -0.016 0.000 0.835 175 S CB 0.230 63.423 63.200 -0.012 0.000 0.798 175 S HN 0.361 nan 8.310 nan 0.000 0.495 176 R N -0.036 120.456 120.500 -0.014 0.000 2.446 176 R HA 0.574 4.914 4.340 -0.000 0.000 0.254 176 R C -0.590 175.745 176.300 0.060 0.000 0.918 176 R CA 0.104 56.190 56.100 -0.024 0.000 1.069 176 R CB 1.033 31.305 30.300 -0.046 0.000 1.194 176 R HN 0.410 nan 8.270 nan 0.000 0.534 177 I N 1.039 121.639 120.570 0.050 0.000 2.722 177 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 177 I C -0.731 175.374 176.117 -0.020 0.000 1.267 177 I CA -0.700 60.637 61.300 0.060 0.000 1.036 177 I CB 2.102 39.998 38.000 -0.173 0.000 1.281 177 I HN 0.029 nan 8.210 nan 0.000 0.423 178 S N 4.455 120.154 115.700 -0.001 0.000 2.617 178 S HA 0.318 4.788 4.470 -0.000 0.000 0.269 178 S C 0.774 175.312 174.600 -0.102 0.000 1.292 178 S CA -0.442 57.736 58.200 -0.036 0.000 1.010 178 S CB 1.568 64.767 63.200 -0.001 0.000 0.944 178 S HN 0.770 nan 8.310 nan 0.000 0.536 179 E N 0.776 120.929 120.200 -0.079 0.000 2.118 179 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 179 E C 1.964 178.495 176.600 -0.115 0.000 0.992 179 E CA 1.570 57.915 56.400 -0.092 0.000 0.804 179 E CB -0.201 29.459 29.700 -0.066 0.000 0.741 179 E HN 0.681 nan 8.360 nan 0.000 0.458 180 Q N 0.232 119.974 119.800 -0.096 0.000 2.119 180 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 180 Q C 2.011 177.915 176.000 -0.160 0.000 0.972 180 Q CA 1.502 57.246 55.803 -0.098 0.000 0.847 180 Q CB -0.243 28.459 28.738 -0.060 0.000 0.903 180 Q HN 0.274 nan 8.270 nan 0.000 0.433 181 A N -0.077 122.611 122.820 -0.219 0.000 1.930 181 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 181 A C 2.262 179.548 177.584 -0.496 0.000 1.175 181 A CA 1.314 53.094 52.037 -0.429 0.000 0.627 181 A CB -0.658 17.981 19.000 -0.602 0.000 0.815 181 A HN 0.226 nan 8.150 nan 0.000 0.443 182 V N -0.340 119.331 119.914 -0.405 0.000 2.343 182 V HA -0.220 3.899 4.120 -0.000 0.000 0.247 182 V C 2.720 178.673 176.094 -0.235 0.000 1.051 182 V CA 2.447 64.529 62.300 -0.362 0.000 1.036 182 V CB -1.261 30.426 31.823 -0.225 0.000 0.654 182 V HN 0.588 nan 8.190 nan 0.000 0.451 183 T N 0.404 114.864 114.554 -0.155 0.000 2.759 183 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 183 T C 1.907 176.599 174.700 -0.014 0.000 1.042 183 T CA 1.574 63.642 62.100 -0.053 0.000 1.140 183 T CB -0.634 68.196 68.868 -0.063 0.000 0.864 183 T HN 0.634 nan 8.240 nan 0.000 0.455 184 G N 0.803 109.528 108.800 -0.126 0.000 2.422 184 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 184 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 184 G C 1.893 176.690 174.900 -0.171 0.000 1.146 184 G CA 1.041 46.060 45.100 -0.134 0.000 0.769 184 G HN 0.485 nan 8.290 nan 0.000 0.547 185 S N -0.550 114.965 115.700 -0.309 0.000 2.382 185 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 185 S C 1.798 176.256 174.600 -0.237 0.000 1.027 185 S CA 1.281 59.215 58.200 -0.443 0.000 0.991 185 S CB -0.319 62.304 63.200 -0.961 0.000 0.823 185 S HN 0.671 nan 8.310 nan 0.000 0.469 186 W N 2.691 123.834 121.300 -0.262 0.000 2.409 186 W HA -0.027 4.633 4.660 -0.000 0.000 0.299 186 W C 1.710 178.215 176.519 -0.022 0.000 1.203 186 W CA 0.939 58.297 57.345 0.022 0.000 1.298 186 W CB -0.443 29.067 29.460 0.083 0.000 1.127 186 W HN 0.192 nan 8.180 nan 0.000 0.528 187 N N 0.124 118.946 118.700 0.203 0.000 2.104 187 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 187 N C 1.698 177.125 175.510 -0.139 0.000 1.024 187 N CA 2.134 55.214 53.050 0.051 0.000 0.853 187 N CB -0.969 37.584 38.487 0.110 0.000 1.008 187 N HN 0.085 nan 8.380 nan 0.000 0.424 188 V N 1.069 120.896 119.914 -0.145 0.000 2.358 188 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 188 V C 2.303 178.215 176.094 -0.302 0.000 1.047 188 V CA 1.734 63.926 62.300 -0.180 0.000 1.035 188 V CB -0.990 30.744 31.823 -0.149 0.000 0.658 188 V HN 0.319 nan 8.190 nan 0.000 0.452 189 A N 1.004 123.554 122.820 -0.451 0.000 1.883 189 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 189 A C 2.103 179.148 177.584 -0.897 0.000 1.186 189 A CA 2.234 53.726 52.037 -0.909 0.000 0.624 189 A CB -0.705 17.418 19.000 -1.461 0.000 0.822 189 A HN 0.741 nan 8.150 nan 0.000 0.444 190 I N -2.755 117.373 120.570 -0.737 0.000 3.001 190 I HA 0.130 4.300 4.170 -0.000 0.000 0.268 190 I C 1.796 177.758 176.117 -0.259 0.000 1.267 190 I CA 1.032 62.045 61.300 -0.478 0.000 1.472 190 I CB -0.502 37.179 38.000 -0.531 0.000 1.089 190 I HN 0.112 nan 8.210 nan 0.000 0.468 191 G N 1.274 109.926 108.800 -0.245 0.000 2.650 191 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 191 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 191 G C 0.877 175.680 174.900 -0.162 0.000 1.136 191 G CA 0.454 45.464 45.100 -0.150 0.000 0.789 191 G HN 0.593 nan 8.290 nan 0.000 0.536 192 S N 0.133 115.691 115.700 -0.236 0.000 2.589 192 S HA 0.571 5.041 4.470 -0.000 0.000 0.265 192 S C 0.585 175.023 174.600 -0.271 0.000 1.342 192 S CA -0.172 57.831 58.200 -0.328 0.000 1.005 192 S CB 1.348 64.227 63.200 -0.537 0.000 0.909 192 S HN 0.705 nan 8.310 nan 0.000 0.555 193 A N 2.312 124.946 122.820 -0.310 0.000 2.546 193 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 193 A C -1.089 176.371 177.584 -0.207 0.000 1.063 193 A CA -1.136 50.787 52.037 -0.191 0.000 0.757 193 A CB -0.780 18.143 19.000 -0.129 0.000 0.991 193 A HN 0.728 nan 8.150 nan 0.000 0.503 194 P HA -0.201 nan 4.420 nan 0.000 0.216 194 P C 1.604 178.794 177.300 -0.183 0.000 1.157 194 P CA 1.450 64.481 63.100 -0.115 0.000 0.880 194 P CB 0.078 31.759 31.700 -0.033 0.000 0.791 195 V N -0.396 119.366 119.914 -0.255 0.000 2.626 195 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 195 V C 2.048 177.594 176.094 -0.914 0.000 1.067 195 V CA 2.148 64.100 62.300 -0.579 0.000 1.081 195 V CB -1.372 30.250 31.823 -0.335 0.000 0.686 195 V HN 0.067 nan 8.190 nan 0.000 0.468 196 A N -0.296 122.114 122.820 -0.684 0.000 2.067 196 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 196 A C 2.398 179.810 177.584 -0.287 0.000 1.158 196 A CA 1.663 53.232 52.037 -0.781 0.000 0.661 196 A CB -0.735 17.782 19.000 -0.804 0.000 0.801 196 A HN 0.821 nan 8.150 nan 0.000 0.452 197 A N -0.487 122.229 122.820 -0.174 0.000 1.940 197 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 197 A C 1.980 179.590 177.584 0.043 0.000 1.176 197 A CA 1.743 53.873 52.037 0.154 0.000 0.631 197 A CB -0.668 18.321 19.000 -0.018 0.000 0.814 197 A HN 1.095 nan 8.150 nan 0.000 0.446 198 Y N -4.417 115.758 120.300 -0.209 0.000 2.467 198 Y HA 0.664 5.214 4.550 -0.000 0.000 0.259 198 Y C 2.090 177.786 175.900 -0.340 0.000 1.084 198 Y CA 0.035 57.936 58.100 -0.332 0.000 1.275 198 Y CB -0.422 37.841 38.460 -0.328 0.000 1.208 198 Y HN 0.113 nan 8.280 nan 0.000 0.511 199 A N 1.519 123.895 122.820 -0.739 0.000 2.067 199 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 199 A C 2.009 179.403 177.584 -0.317 0.000 1.158 199 A CA 1.954 53.684 52.037 -0.511 0.000 0.661 199 A CB -1.147 17.440 19.000 -0.689 0.000 0.801 199 A HN 0.604 nan 8.150 nan 0.000 0.452 200 V N -3.077 116.632 119.914 -0.342 0.000 3.217 200 V HA -0.052 4.068 4.120 -0.000 0.000 0.264 200 V C 1.998 177.662 176.094 -0.718 0.000 1.135 200 V CA 1.375 63.551 62.300 -0.207 0.000 1.142 200 V CB -0.951 30.933 31.823 0.101 0.000 0.754 200 V HN 0.167 nan 8.190 nan 0.000 0.484 201 V N 0.920 120.289 119.914 -0.908 0.000 2.295 201 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 201 V C 0.491 176.290 176.094 -0.492 0.000 1.049 201 V CA 2.686 64.305 62.300 -1.134 0.000 1.024 201 V CB -1.800 29.563 31.823 -0.768 0.000 0.648 201 V HN 0.517 nan 8.190 nan 0.000 0.447 202 P HA -0.145 nan 4.420 nan 0.000 0.218 202 P C 1.629 178.926 177.300 -0.005 0.000 1.148 202 P CA 1.915 64.950 63.100 -0.108 0.000 0.822 202 P CB -0.117 31.541 31.700 -0.070 0.000 0.784 203 A N -1.165 121.688 122.820 0.055 0.000 1.898 203 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 203 A C 1.905 179.881 177.584 0.652 0.000 1.181 203 A CA 1.165 53.404 52.037 0.338 0.000 0.620 203 A CB -1.829 17.388 19.000 0.362 0.000 0.819 203 A HN 0.151 nan 8.150 nan 0.000 0.442 204 W N 0.692 122.199 121.300 0.345 0.000 2.342 204 W HA -0.116 4.544 4.660 -0.000 0.000 0.297 204 W C 1.795 178.421 176.519 0.178 0.000 1.213 204 W CA 0.976 58.502 57.345 0.302 0.000 1.251 204 W CB -0.919 28.611 29.460 0.117 0.000 1.136 204 W HN 0.559 nan 8.180 nan 0.000 0.526 205 I N -1.746 118.947 120.570 0.205 0.000 3.855 205 I HA 0.259 4.429 4.170 -0.000 0.000 0.327 205 I C 0.279 176.461 176.117 0.109 0.000 1.359 205 I CA -0.269 61.040 61.300 0.015 0.000 1.142 205 I CB -0.732 37.048 38.000 -0.366 0.000 1.041 205 I HN -0.269 nan 8.210 nan 0.000 0.403 206 E N 2.243 122.429 120.200 -0.023 0.000 2.422 206 E HA -0.017 4.333 4.350 -0.000 0.000 0.260 206 E C -0.375 175.846 176.600 -0.632 0.000 1.108 206 E CA -0.183 56.010 56.400 -0.346 0.000 0.943 206 E CB 0.631 30.007 29.700 -0.539 0.000 0.961 206 E HN 0.213 nan 8.360 nan 0.000 0.443 207 D N 1.302 121.173 120.400 -0.881 0.000 2.339 207 D HA 0.017 4.657 4.640 -0.000 0.000 0.256 207 D C -0.623 175.184 176.300 -0.822 0.000 1.214 207 D CA 0.048 53.275 54.000 -1.288 0.000 0.877 207 D CB 0.183 40.101 40.800 -1.470 0.000 1.111 207 D HN 0.275 nan 8.370 nan 0.000 0.478 208 F N 2.401 122.160 119.950 -0.318 0.000 2.664 208 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 208 F C 2.087 177.759 175.800 -0.213 0.000 1.092 208 F CA -0.364 57.498 58.000 -0.231 0.000 1.305 208 F CB 0.197 39.054 39.000 -0.239 0.000 1.054 208 F HN 0.264 nan 8.300 nan 0.000 0.565 209 R N -0.440 119.998 120.500 -0.103 0.000 2.092 209 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 209 R C 2.186 178.456 176.300 -0.051 0.000 1.119 209 R CA 1.540 57.602 56.100 -0.063 0.000 0.970 209 R CB -0.469 29.793 30.300 -0.063 0.000 0.864 209 R HN 0.108 nan 8.270 nan 0.000 0.440 210 S N 0.839 116.493 115.700 -0.077 0.000 2.402 210 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 210 S C 1.183 175.778 174.600 -0.007 0.000 1.021 210 S CA 1.253 59.425 58.200 -0.047 0.000 0.974 210 S CB -0.142 63.016 63.200 -0.071 0.000 0.800 210 S HN 0.306 nan 8.310 nan 0.000 0.484 211 D N 1.161 121.573 120.400 0.019 0.000 2.178 211 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 211 D C 1.988 178.332 176.300 0.072 0.000 0.974 211 D CA 0.638 54.685 54.000 0.077 0.000 0.841 211 D CB -0.437 40.466 40.800 0.172 0.000 0.953 211 D HN 0.213 nan 8.370 nan 0.000 0.478 212 V N 1.884 121.812 119.914 0.024 0.000 2.407 212 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 212 V C 2.411 178.540 176.094 0.058 0.000 1.055 212 V CA 1.476 63.789 62.300 0.021 0.000 1.049 212 V CB -0.314 31.481 31.823 -0.047 0.000 0.662 212 V HN 0.126 nan 8.190 nan 0.000 0.455 213 E N 0.453 120.674 120.200 0.035 0.000 2.085 213 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 213 E C 2.385 179.014 176.600 0.048 0.000 0.994 213 E CA 1.584 58.004 56.400 0.033 0.000 0.801 213 E CB -0.544 29.165 29.700 0.014 0.000 0.743 213 E HN 0.592 nan 8.360 nan 0.000 0.453 214 A N 1.131 123.987 122.820 0.059 0.000 1.902 214 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 214 A C 2.658 180.303 177.584 0.103 0.000 1.181 214 A CA 1.484 53.568 52.037 0.079 0.000 0.623 214 A CB -0.725 18.325 19.000 0.082 0.000 0.818 214 A HN 0.133 nan 8.150 nan 0.000 0.443 215 V N 0.018 120.011 119.914 0.131 0.000 2.295 215 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 215 V C 2.680 178.835 176.094 0.102 0.000 1.049 215 V CA 2.390 64.790 62.300 0.167 0.000 1.024 215 V CB -0.775 31.197 31.823 0.247 0.000 0.648 215 V HN 0.676 nan 8.190 nan 0.000 0.447 216 R N 0.139 120.688 120.500 0.080 0.000 2.081 216 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 216 R C 2.188 178.504 176.300 0.026 0.000 1.131 216 R CA 1.613 57.742 56.100 0.047 0.000 0.960 216 R CB -0.405 29.918 30.300 0.038 0.000 0.856 216 R HN 0.489 nan 8.270 nan 0.000 0.436 217 A N 0.353 123.191 122.820 0.030 0.000 2.119 217 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 217 A C 2.183 179.767 177.584 -0.001 0.000 1.153 217 A CA 1.196 53.248 52.037 0.025 0.000 0.692 217 A CB -0.404 18.621 19.000 0.042 0.000 0.799 217 A HN 0.516 nan 8.150 nan 0.000 0.458 218 A N -1.012 121.769 122.820 -0.065 0.000 2.019 218 A HA 0.295 4.615 4.320 -0.000 0.000 0.219 218 A C 2.055 179.465 177.584 -0.290 0.000 1.164 218 A CA 1.488 53.308 52.037 -0.361 0.000 0.644 218 A CB -1.131 17.572 19.000 -0.495 0.000 0.805 218 A HN 1.866 nan 8.150 nan 0.000 0.449 219 G N -0.937 107.801 108.800 -0.104 0.000 2.225 219 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 219 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 219 G C 0.076 174.960 174.900 -0.028 0.000 1.024 219 G CA 0.664 45.741 45.100 -0.038 0.000 0.784 219 G HN 0.472 nan 8.290 nan 0.000 0.507 220 K N 0.032 120.411 120.400 -0.035 0.000 2.098 220 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 220 K C -2.338 174.318 176.600 0.093 0.000 0.973 220 K CA -2.130 54.169 56.287 0.019 0.000 0.898 220 K CB 0.981 33.492 32.500 0.018 0.000 1.057 220 K HN -0.030 nan 8.250 nan 0.000 0.447 221 P HA 0.041 nan 4.420 nan 0.000 0.262 221 P C -0.835 176.717 177.300 0.420 0.000 1.182 221 P CA 0.462 63.686 63.100 0.207 0.000 0.761 221 P CB 0.401 32.128 31.700 0.045 0.000 0.795 222 T N 3.496 118.301 114.554 0.418 0.000 2.886 222 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 222 T C -0.978 173.688 174.700 -0.056 0.000 1.012 222 T CA -0.428 61.835 62.100 0.272 0.000 0.982 222 T CB 1.049 70.028 68.868 0.184 0.000 1.018 222 T HN 0.146 nan 8.240 nan 0.000 0.451 223 L N 3.643 124.602 121.223 -0.439 0.000 2.365 223 L HA 0.780 5.120 4.340 -0.000 0.000 0.273 223 L C -1.633 175.115 176.870 -0.202 0.000 1.000 223 L CA -0.627 53.856 54.840 -0.595 0.000 0.819 223 L CB 1.175 42.438 42.059 -1.326 0.000 1.284 223 L HN 0.675 nan 8.230 nan 0.000 0.418 224 I N 5.980 126.466 120.570 -0.140 0.000 2.436 224 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 224 I C -1.101 174.989 176.117 -0.045 0.000 1.010 224 I CA -0.534 60.739 61.300 -0.043 0.000 1.098 224 I CB 1.955 39.872 38.000 -0.138 0.000 1.266 224 I HN 0.568 nan 8.210 nan 0.000 0.434 225 L N 6.418 127.641 121.223 -0.000 0.000 2.431 225 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 225 L C -1.634 175.256 176.870 0.033 0.000 0.978 225 L CA -0.312 54.477 54.840 -0.085 0.000 0.822 225 L CB 2.242 44.251 42.059 -0.083 0.000 1.310 225 L HN 0.650 nan 8.230 nan 0.000 0.409 226 H N 1.647 120.630 119.070 -0.144 0.000 3.046 226 H HA 0.612 5.168 4.556 -0.000 0.000 0.361 226 H C -0.462 174.799 175.328 -0.112 0.000 1.235 226 H CA 0.048 56.053 56.048 -0.071 0.000 1.146 226 H CB 2.146 31.906 29.762 -0.003 0.000 1.859 226 H HN 0.795 nan 8.280 nan 0.000 0.548 227 G N 0.153 108.912 108.800 -0.068 0.000 2.395 227 G HA2 0.276 4.236 3.960 -0.000 0.000 0.283 227 G HA3 0.276 4.236 3.960 -0.000 0.000 0.283 227 G C 0.960 175.886 174.900 0.043 0.000 1.178 227 G CA 0.080 45.131 45.100 -0.083 0.000 0.837 227 G HN 0.742 nan 8.290 nan 0.000 0.518 228 T N -1.318 113.226 114.554 -0.017 0.000 3.118 228 T HA 0.087 4.437 4.350 -0.000 0.000 0.260 228 T C 1.141 175.853 174.700 0.020 0.000 1.139 228 T CA 0.673 62.783 62.100 0.017 0.000 1.085 228 T CB 0.016 68.881 68.868 -0.005 0.000 0.934 228 T HN 0.431 nan 8.240 nan 0.000 0.518 229 K N 1.519 121.918 120.400 -0.003 0.000 2.861 229 K HA 0.184 4.504 4.320 -0.000 0.000 0.210 229 K C -0.549 176.057 176.600 0.010 0.000 1.112 229 K CA -0.406 55.885 56.287 0.006 0.000 1.076 229 K CB 0.475 32.976 32.500 0.000 0.000 0.853 229 K HN 0.204 nan 8.250 nan 0.000 0.463 230 D N 1.431 121.857 120.400 0.042 0.000 2.338 230 D HA 0.036 4.676 4.640 -0.000 0.000 0.255 230 D C 0.122 176.440 176.300 0.030 0.000 1.237 230 D CA 0.243 54.272 54.000 0.048 0.000 0.883 230 D CB 0.626 41.515 40.800 0.149 0.000 1.087 230 D HN 0.087 nan 8.370 nan 0.000 0.485 231 N N 4.154 122.845 118.700 -0.015 0.000 2.268 231 N HA 0.036 4.776 4.740 -0.000 0.000 0.204 231 N C 0.903 176.374 175.510 -0.065 0.000 1.124 231 N CA -0.184 52.852 53.050 -0.024 0.000 0.838 231 N CB 0.845 39.325 38.487 -0.012 0.000 0.994 231 N HN 0.498 nan 8.380 nan 0.000 0.489 232 I N -0.096 120.382 120.570 -0.153 0.000 2.900 232 I HA 0.152 4.322 4.170 -0.000 0.000 0.251 232 I C 0.691 176.695 176.117 -0.188 0.000 1.102 232 I CA 0.664 61.813 61.300 -0.252 0.000 1.457 232 I CB -0.183 37.430 38.000 -0.645 0.000 1.285 232 I HN -0.067 nan 8.210 nan 0.000 0.459 233 L N 3.119 124.220 121.223 -0.204 0.000 2.313 233 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 233 L C -2.441 174.521 176.870 0.153 0.000 1.028 233 L CA -1.604 53.244 54.840 0.014 0.000 0.871 233 L CB 1.018 43.112 42.059 0.059 0.000 1.242 233 L HN -0.151 nan 8.230 nan 0.000 0.434 234 P HA 0.034 nan 4.420 nan 0.000 0.265 234 P C 1.061 178.366 177.300 0.008 0.000 1.193 234 P CA 0.178 63.314 63.100 0.061 0.000 0.765 234 P CB 1.147 32.869 31.700 0.036 0.000 0.823 235 I N 2.594 123.156 120.570 -0.014 0.000 2.361 235 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 235 I C 1.088 177.137 176.117 -0.114 0.000 1.133 235 I CA 1.681 62.873 61.300 -0.179 0.000 1.413 235 I CB 0.074 38.052 38.000 -0.036 0.000 1.073 235 I HN 0.332 nan 8.210 nan 0.000 0.424 236 D N 0.878 121.257 120.400 -0.035 0.000 2.269 236 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 236 D C 1.947 178.239 176.300 -0.013 0.000 0.963 236 D CA 1.177 55.169 54.000 -0.013 0.000 0.864 236 D CB 0.194 40.995 40.800 0.003 0.000 0.936 236 D HN 0.470 nan 8.370 nan 0.000 0.505 237 A N 0.487 123.300 122.820 -0.013 0.000 2.218 237 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 237 A C 1.838 179.421 177.584 -0.002 0.000 1.168 237 A CA 1.238 53.277 52.037 0.003 0.000 0.804 237 A CB 0.031 19.049 19.000 0.030 0.000 0.834 237 A HN 0.326 nan 8.150 nan 0.000 0.482 238 T N -4.616 109.912 114.554 -0.044 0.000 3.212 238 T HA 0.470 4.819 4.350 -0.000 0.000 0.157 238 T C 2.018 176.704 174.700 -0.022 0.000 0.908 238 T CA 0.899 62.974 62.100 -0.043 0.000 0.954 238 T CB -0.663 68.185 68.868 -0.033 0.000 1.709 238 T HN 0.409 nan 8.240 nan 0.000 0.335 239 A N 1.689 124.414 122.820 -0.159 0.000 1.908 239 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 239 A C 2.515 180.171 177.584 0.120 0.000 1.181 239 A CA 1.801 53.877 52.037 0.064 0.000 0.627 239 A CB -0.882 18.096 19.000 -0.038 0.000 0.818 239 A HN 0.581 nan 8.150 nan 0.000 0.445 240 R N -0.881 119.645 120.500 0.043 0.000 2.115 240 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 240 R C 2.422 178.724 176.300 0.003 0.000 1.111 240 R CA 1.423 57.540 56.100 0.028 0.000 0.976 240 R CB -0.209 30.117 30.300 0.043 0.000 0.870 240 R HN 0.532 nan 8.270 nan 0.000 0.445 241 R N -0.591 119.925 120.500 0.026 0.000 2.073 241 R HA -0.065 4.274 4.340 -0.000 0.000 0.229 241 R C 2.032 178.382 176.300 0.084 0.000 1.120 241 R CA 0.944 57.061 56.100 0.028 0.000 0.967 241 R CB -0.343 29.973 30.300 0.025 0.000 0.862 241 R HN 0.116 nan 8.270 nan 0.000 0.436 242 F N 1.527 121.428 119.950 -0.082 0.000 2.126 242 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 242 F C 2.351 178.081 175.800 -0.117 0.000 1.096 242 F CA 1.896 59.832 58.000 -0.106 0.000 1.255 242 F CB -0.821 38.114 39.000 -0.109 0.000 0.997 242 F HN 0.089 nan 8.300 nan 0.000 0.479 243 H N 0.128 119.084 119.070 -0.191 0.000 2.353 243 H HA -0.164 4.391 4.556 -0.000 0.000 0.300 243 H C 2.327 177.485 175.328 -0.282 0.000 1.090 243 H CA 2.402 58.168 56.048 -0.469 0.000 1.327 243 H CB -0.551 28.556 29.762 -1.091 0.000 1.383 243 H HN 0.436 nan 8.280 nan 0.000 0.508 244 Q N -0.417 119.205 119.800 -0.297 0.000 2.124 244 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 244 Q C 2.272 178.172 176.000 -0.166 0.000 0.977 244 Q CA 1.407 57.039 55.803 -0.284 0.000 0.850 244 Q CB -0.245 28.398 28.738 -0.160 0.000 0.901 244 Q HN 0.587 nan 8.270 nan 0.000 0.429 245 A N -0.358 122.424 122.820 -0.064 0.000 2.014 245 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 245 A C 0.854 178.428 177.584 -0.016 0.000 1.163 245 A CA 0.839 52.870 52.037 -0.009 0.000 0.652 245 A CB 0.490 19.526 19.000 0.061 0.000 0.808 245 A HN 0.202 nan 8.150 nan 0.000 0.449 246 V N 1.043 120.926 119.914 -0.053 0.000 2.320 246 V HA 0.185 4.305 4.120 -0.000 0.000 0.257 246 V C -1.997 174.030 176.094 -0.112 0.000 0.996 246 V CA -0.723 61.535 62.300 -0.071 0.000 0.928 246 V CB 1.068 32.832 31.823 -0.099 0.000 1.169 246 V HN 0.287 nan 8.190 nan 0.000 0.475 247 P HA -0.075 nan 4.420 nan 0.000 0.226 247 P C 0.944 178.216 177.300 -0.046 0.000 1.153 247 P CA 0.965 63.971 63.100 -0.157 0.000 0.777 247 P CB 0.661 32.265 31.700 -0.160 0.000 0.794 248 E N 0.318 120.504 120.200 -0.023 0.000 2.274 248 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 248 E C 1.147 177.770 176.600 0.037 0.000 0.996 248 E CA 0.202 56.610 56.400 0.014 0.000 0.840 248 E CB -0.741 28.968 29.700 0.016 0.000 0.772 248 E HN 0.241 nan 8.360 nan 0.000 0.491 249 A N 1.455 124.284 122.820 0.015 0.000 2.462 249 A HA 0.067 4.387 4.320 -0.000 0.000 0.243 249 A C -0.210 177.410 177.584 0.059 0.000 1.076 249 A CA -0.500 51.547 52.037 0.016 0.000 0.773 249 A CB 0.236 19.180 19.000 -0.094 0.000 1.010 249 A HN -0.059 nan 8.150 nan 0.000 0.493 250 D N 0.090 120.518 120.400 0.048 0.000 2.443 250 D HA 0.268 4.908 4.640 -0.000 0.000 0.239 250 D C -0.865 175.454 176.300 0.032 0.000 1.136 250 D CA 1.307 55.332 54.000 0.042 0.000 0.879 250 D CB 0.395 41.206 40.800 0.018 0.000 1.195 250 D HN 0.432 nan 8.370 nan 0.000 0.443 251 Y N 1.414 121.632 120.300 -0.136 0.000 2.346 251 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 251 Y C -1.431 174.353 175.900 -0.193 0.000 0.985 251 Y CA -0.761 57.198 58.100 -0.234 0.000 1.112 251 Y CB 1.270 39.437 38.460 -0.488 0.000 1.170 251 Y HN 0.095 nan 8.280 nan 0.000 0.447 252 V N 6.177 125.667 119.914 -0.706 0.000 2.483 252 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 252 V C -0.885 174.827 176.094 -0.638 0.000 1.027 252 V CA -0.943 61.041 62.300 -0.527 0.000 0.855 252 V CB 1.775 33.440 31.823 -0.264 0.000 0.995 252 V HN 0.724 nan 8.190 nan 0.000 0.424 253 E N 3.263 123.157 120.200 -0.510 0.000 2.134 253 E HA 0.444 4.794 4.350 -0.000 0.000 0.278 253 E C -1.045 175.448 176.600 -0.180 0.000 0.959 253 E CA -0.583 55.628 56.400 -0.315 0.000 0.783 253 E CB 2.386 31.950 29.700 -0.226 0.000 1.095 253 E HN 0.459 nan 8.360 nan 0.000 0.399 254 V N 4.667 124.491 119.914 -0.149 0.000 2.353 254 V HA 0.025 4.145 4.120 -0.000 0.000 0.264 254 V C 0.333 176.346 176.094 -0.135 0.000 1.049 254 V CA -0.562 61.658 62.300 -0.134 0.000 0.896 254 V CB 0.549 32.273 31.823 -0.165 0.000 1.025 254 V HN 0.571 nan 8.190 nan 0.000 0.475 255 E N 3.751 123.903 120.200 -0.079 0.000 2.415 255 E HA 0.231 4.581 4.350 -0.000 0.000 0.260 255 E C 1.323 177.890 176.600 -0.054 0.000 1.016 255 E CA 0.993 57.364 56.400 -0.049 0.000 0.924 255 E CB 0.798 30.490 29.700 -0.013 0.000 0.961 255 E HN 1.019 nan 8.360 nan 0.000 0.459 256 G N 2.247 111.013 108.800 -0.057 0.000 2.176 256 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 256 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 256 G C 0.453 175.279 174.900 -0.123 0.000 0.979 256 G CA 0.149 45.233 45.100 -0.027 0.000 0.641 256 G HN 0.787 nan 8.290 nan 0.000 0.530 257 A N 1.210 123.818 122.820 -0.353 0.000 2.327 257 A HA 0.819 5.139 4.320 -0.000 0.000 0.283 257 A C -1.010 176.436 177.584 -0.231 0.000 1.127 257 A CA -0.692 50.971 52.037 -0.623 0.000 0.810 257 A CB 1.250 19.701 19.000 -0.914 0.000 1.066 257 A HN 0.250 nan 8.150 nan 0.000 0.492 258 P HA 0.149 nan 4.420 nan 0.000 0.312 258 P C 0.285 177.503 177.300 -0.137 0.000 1.308 258 P CA -0.047 63.013 63.100 -0.068 0.000 0.743 258 P CB 0.605 32.313 31.700 0.014 0.000 1.364 259 H N -0.647 118.233 119.070 -0.315 0.000 2.357 259 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 259 H C 1.568 176.569 175.328 -0.544 0.000 1.082 259 H CA 2.104 57.873 56.048 -0.465 0.000 1.342 259 H CB -0.971 28.444 29.762 -0.580 0.000 1.389 259 H HN 0.493 nan 8.280 nan 0.000 0.511 260 G N 0.833 109.144 108.800 -0.815 0.000 3.471 260 G HA2 0.137 4.097 3.960 -0.000 0.000 0.254 260 G HA3 0.137 4.097 3.960 -0.000 0.000 0.254 260 G C 1.196 176.031 174.900 -0.108 0.000 1.199 260 G CA 0.187 44.835 45.100 -0.752 0.000 1.683 260 G HN 0.593 nan 8.290 nan 0.000 0.625 261 L N -2.314 118.810 121.223 -0.165 0.000 2.554 261 L HA 0.314 4.654 4.340 -0.000 0.000 0.226 261 L C 1.978 178.820 176.870 -0.048 0.000 1.137 261 L CA 0.252 55.077 54.840 -0.026 0.000 0.863 261 L CB -0.214 41.788 42.059 -0.096 0.000 0.985 261 L HN 0.155 nan 8.230 nan 0.000 0.451 262 L N -1.015 120.059 121.223 -0.249 0.000 2.131 262 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 262 L C 2.508 179.376 176.870 -0.003 0.000 1.092 262 L CA 1.694 56.399 54.840 -0.226 0.000 0.759 262 L CB -0.631 41.097 42.059 -0.551 0.000 0.903 262 L HN 0.598 nan 8.230 nan 0.000 0.435 263 W N 1.090 122.334 121.300 -0.093 0.000 2.633 263 W HA -0.131 4.529 4.660 -0.000 0.000 0.295 263 W C 2.682 179.186 176.519 -0.025 0.000 1.133 263 W CA 1.669 58.992 57.345 -0.037 0.000 1.490 263 W CB -0.140 29.323 29.460 0.006 0.000 1.127 263 W HN 0.257 nan 8.180 nan 0.000 0.538 264 T N -1.958 112.754 114.554 0.264 0.000 2.867 264 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 264 T C 0.503 175.148 174.700 -0.092 0.000 1.057 264 T CA 1.344 63.526 62.100 0.136 0.000 1.136 264 T CB -0.565 68.487 68.868 0.308 0.000 0.874 264 T HN 0.128 nan 8.240 nan 0.000 0.466 265 H N -0.045 118.998 119.070 -0.044 0.000 2.587 265 H HA 0.755 5.311 4.556 -0.000 0.000 0.245 265 H C 1.525 176.801 175.328 -0.086 0.000 1.238 265 H CA -0.213 55.796 56.048 -0.065 0.000 0.963 265 H CB 0.104 29.839 29.762 -0.046 0.000 1.904 265 H HN 0.378 nan 8.280 nan 0.000 0.584 266 A N 0.143 122.918 122.820 -0.076 0.000 1.908 266 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 266 A C 1.799 179.345 177.584 -0.063 0.000 1.181 266 A CA 2.051 54.031 52.037 -0.095 0.000 0.627 266 A CB -0.073 18.801 19.000 -0.210 0.000 0.818 266 A HN 0.361 nan 8.150 nan 0.000 0.445 267 D N -0.370 119.981 120.400 -0.081 0.000 2.104 267 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 267 D C 1.937 178.226 176.300 -0.018 0.000 0.994 267 D CA 1.681 55.648 54.000 -0.055 0.000 0.830 267 D CB -0.354 40.405 40.800 -0.069 0.000 0.959 267 D HN 0.556 nan 8.370 nan 0.000 0.452 268 E N 0.043 120.247 120.200 0.007 0.000 2.072 268 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 268 E C 2.318 178.924 176.600 0.010 0.000 0.985 268 E CA 0.258 56.670 56.400 0.019 0.000 0.801 268 E CB -0.198 29.534 29.700 0.054 0.000 0.750 268 E HN 0.058 nan 8.360 nan 0.000 0.452 269 V N 1.780 121.704 119.914 0.016 0.000 2.295 269 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 269 V C 1.744 177.855 176.094 0.028 0.000 1.049 269 V CA 1.833 64.144 62.300 0.019 0.000 1.024 269 V CB -0.544 31.294 31.823 0.025 0.000 0.648 269 V HN 0.290 nan 8.190 nan 0.000 0.447 270 N N 0.497 119.209 118.700 0.020 0.000 2.120 270 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 270 N C 1.880 177.405 175.510 0.025 0.000 1.024 270 N CA 1.664 54.728 53.050 0.023 0.000 0.852 270 N CB -0.529 37.962 38.487 0.006 0.000 1.003 270 N HN 0.497 nan 8.380 nan 0.000 0.424 271 A N 0.928 123.758 122.820 0.016 0.000 1.902 271 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 271 A C 2.366 179.968 177.584 0.030 0.000 1.181 271 A CA 1.922 53.971 52.037 0.019 0.000 0.623 271 A CB -0.858 18.146 19.000 0.008 0.000 0.818 271 A HN 0.310 nan 8.150 nan 0.000 0.443 272 A N -0.234 122.599 122.820 0.022 0.000 1.877 272 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 272 A C 2.180 179.807 177.584 0.072 0.000 1.186 272 A CA 1.525 53.577 52.037 0.024 0.000 0.620 272 A CB -0.640 18.348 19.000 -0.019 0.000 0.822 272 A HN 0.469 nan 8.150 nan 0.000 0.443 273 L N -0.735 120.529 121.223 0.068 0.000 2.083 273 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 273 L C 2.646 179.577 176.870 0.101 0.000 1.083 273 L CA 1.893 56.796 54.840 0.105 0.000 0.752 273 L CB -0.406 41.687 42.059 0.057 0.000 0.899 273 L HN 0.483 nan 8.230 nan 0.000 0.433 274 K N -0.261 120.181 120.400 0.071 0.000 2.026 274 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 274 K C 2.044 178.693 176.600 0.083 0.000 1.048 274 K CA 1.903 58.231 56.287 0.069 0.000 0.929 274 K CB -0.060 32.475 32.500 0.058 0.000 0.713 274 K HN 0.166 nan 8.250 nan 0.000 0.439 275 T N 0.837 115.445 114.554 0.090 0.000 2.684 275 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 275 T C 1.405 176.186 174.700 0.134 0.000 1.036 275 T CA 1.530 63.687 62.100 0.096 0.000 1.148 275 T CB -0.384 68.538 68.868 0.089 0.000 0.863 275 T HN 0.283 nan 8.240 nan 0.000 0.436 276 F N 1.413 121.364 119.950 0.000 0.000 2.146 276 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 276 F C 1.891 177.688 175.800 -0.005 0.000 1.096 276 F CA 0.951 58.950 58.000 -0.003 0.000 1.275 276 F CB -0.497 38.495 39.000 -0.012 0.000 1.008 276 F HN 0.050 nan 8.300 nan 0.000 0.480 277 L N -0.327 120.834 121.223 -0.104 0.000 2.217 277 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 277 L C 2.581 179.416 176.870 -0.057 0.000 1.107 277 L CA 0.910 55.624 54.840 -0.210 0.000 0.783 277 L CB -0.826 41.103 42.059 -0.217 0.000 0.919 277 L HN 0.229 nan 8.230 nan 0.000 0.442 278 A N -0.564 122.257 122.820 0.003 0.000 2.066 278 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 278 A C 1.344 178.919 177.584 -0.014 0.000 1.157 278 A CA 0.566 52.622 52.037 0.031 0.000 0.670 278 A CB -0.157 18.870 19.000 0.044 0.000 0.804 278 A HN 0.234 nan 8.150 nan 0.000 0.453 279 K N 0.000 120.361 120.400 -0.065 0.000 2.780 279 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 279 K CA 0.000 56.246 56.287 -0.067 0.000 0.838 279 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543