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 2c8m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKXX XXXXXXXXXX XXRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 E N 1.918 122.046 120.200 -0.121 0.000 2.133 2 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 2 E C -0.611 175.897 176.600 -0.152 0.000 0.930 2 E CA -0.257 56.069 56.400 -0.123 0.000 0.770 2 E CB 2.110 31.769 29.700 -0.068 0.000 1.104 2 E HN 0.810 nan 8.360 nan 0.000 0.403 3 G N 2.779 111.437 108.800 -0.238 0.000 2.473 3 G HA2 0.491 4.451 3.960 -0.000 0.000 0.321 3 G HA3 0.491 4.451 3.960 -0.000 0.000 0.321 3 G C -0.673 174.274 174.900 0.079 0.000 1.200 3 G CA -0.751 44.217 45.100 -0.220 0.000 0.963 3 G HN 0.392 nan 8.290 nan 0.000 0.483 4 R N 0.225 120.862 120.500 0.228 0.000 2.229 4 R HA 0.303 4.643 4.340 -0.000 0.000 0.328 4 R C -0.843 175.655 176.300 0.330 0.000 1.009 4 R CA -0.728 55.513 56.100 0.234 0.000 0.864 4 R CB 1.764 32.152 30.300 0.147 0.000 1.085 4 R HN 0.287 nan 8.270 nan 0.000 0.453 5 L N 5.458 126.842 121.223 0.269 0.000 2.334 5 L HA 0.224 4.564 4.340 -0.000 0.000 0.286 5 L C -0.796 176.129 176.870 0.091 0.000 1.108 5 L CA 0.041 54.969 54.840 0.147 0.000 0.875 5 L CB 0.349 42.494 42.059 0.143 0.000 1.246 5 L HN 0.546 nan 8.230 nan 0.000 0.439 6 L N 6.290 127.548 121.223 0.058 0.000 2.385 6 L HA 0.243 4.582 4.340 -0.000 0.000 0.281 6 L C 0.454 177.343 176.870 0.031 0.000 1.106 6 L CA -0.221 54.631 54.840 0.021 0.000 0.856 6 L CB 0.550 42.601 42.059 -0.013 0.000 1.186 6 L HN 0.566 nan 8.230 nan 0.000 0.453 7 L N 5.270 126.504 121.223 0.017 0.000 2.433 7 L HA 0.716 5.055 4.340 -0.000 0.000 0.284 7 L C -0.029 176.814 176.870 -0.044 0.000 1.120 7 L CA -0.050 54.795 54.840 0.009 0.000 0.879 7 L CB -0.048 42.013 42.059 0.003 0.000 1.232 7 L HN 0.641 nan 8.230 nan 0.000 0.454 8 L N 3.058 124.255 121.223 -0.044 0.000 2.710 8 L HA 0.887 5.226 4.340 -0.000 0.000 0.262 8 L C -0.613 176.218 176.870 -0.066 0.000 0.940 8 L CA -0.173 54.584 54.840 -0.138 0.000 0.944 8 L CB 0.900 42.780 42.059 -0.299 0.000 1.348 8 L HN 1.332 nan 8.230 nan 0.000 0.425 9 E N 0.995 121.179 120.200 -0.027 0.000 2.354 9 E HA 0.683 5.033 4.350 -0.000 0.000 0.283 9 E C -0.500 176.141 176.600 0.069 0.000 0.938 9 E CA -0.061 56.370 56.400 0.052 0.000 0.777 9 E CB 2.112 31.863 29.700 0.086 0.000 1.222 9 E HN 1.183 nan 8.360 nan 0.000 0.423 10 T N 0.301 114.922 114.554 0.112 0.000 3.466 10 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 10 T C -2.293 172.476 174.700 0.115 0.000 1.640 10 T CA -1.732 60.424 62.100 0.093 0.000 1.631 10 T CB 0.734 69.645 68.868 0.072 0.000 0.928 10 T HN 0.197 nan 8.240 nan 0.000 0.688 11 P HA 0.000 nan 4.420 nan 0.000 0.218 11 P C 1.696 179.071 177.300 0.125 0.000 1.146 11 P CA 0.981 64.162 63.100 0.135 0.000 0.813 11 P CB -0.182 31.563 31.700 0.076 0.000 0.778 12 G N -2.104 106.744 108.800 0.080 0.000 2.985 12 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 12 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 12 G C 0.557 175.485 174.900 0.048 0.000 1.165 12 G CA 0.114 45.250 45.100 0.060 0.000 0.776 12 G HN 0.199 nan 8.290 nan 0.000 0.541 13 N N -0.003 118.723 118.700 0.043 0.000 2.727 13 N HA 0.157 4.897 4.740 -0.000 0.000 0.252 13 N C 1.114 176.623 175.510 -0.002 0.000 1.283 13 N CA -0.270 52.780 53.050 0.000 0.000 0.782 13 N CB 0.803 39.232 38.487 -0.097 0.000 1.199 13 N HN -0.150 nan 8.380 nan 0.000 0.520 14 T N 1.154 115.709 114.554 0.002 0.000 2.720 14 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 14 T C 1.736 176.380 174.700 -0.094 0.000 1.037 14 T CA 1.297 63.318 62.100 -0.132 0.000 1.144 14 T CB 0.181 68.899 68.868 -0.249 0.000 0.864 14 T HN 0.434 nan 8.240 nan 0.000 0.444 15 R N 0.154 120.680 120.500 0.045 0.000 2.115 15 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 15 R C 2.369 178.703 176.300 0.057 0.000 1.111 15 R CA 1.215 57.432 56.100 0.195 0.000 0.976 15 R CB -0.308 30.246 30.300 0.423 0.000 0.870 15 R HN 0.276 nan 8.270 nan 0.000 0.445 16 M N 0.141 119.606 119.600 -0.225 0.000 2.156 16 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 16 M C 2.191 178.203 176.300 -0.480 0.000 1.067 16 M CA 1.568 56.483 55.300 -0.642 0.000 1.131 16 M CB -0.252 31.807 32.600 -0.902 0.000 1.368 16 M HN -0.021 nan 8.290 nan 0.000 0.416 17 S N -0.011 115.571 115.700 -0.196 0.000 2.370 17 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 17 S C 1.833 176.346 174.600 -0.146 0.000 1.033 17 S CA 1.585 59.769 58.200 -0.027 0.000 1.011 17 S CB -0.511 62.850 63.200 0.269 0.000 0.852 17 S HN 0.607 nan 8.310 nan 0.000 0.457 18 L N 0.762 121.875 121.223 -0.182 0.000 2.275 18 L HA 0.000 4.340 4.340 -0.000 0.000 0.215 18 L C 2.792 179.298 176.870 -0.607 0.000 1.119 18 L CA 0.878 55.578 54.840 -0.234 0.000 0.790 18 L CB -0.647 41.374 42.059 -0.064 0.000 0.919 18 L HN 0.383 nan 8.230 nan 0.000 0.443 19 A N -0.549 121.790 122.820 -0.802 0.000 1.898 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 19 A C 1.965 179.308 177.584 -0.400 0.000 1.181 19 A CA 1.118 52.649 52.037 -0.843 0.000 0.620 19 A CB -0.759 17.881 19.000 -0.600 0.000 0.819 19 A HN 0.317 nan 8.150 nan 0.000 0.442 20 Y N -0.179 119.945 120.300 -0.293 0.000 2.465 20 Y HA -0.133 4.416 4.550 -0.000 0.000 0.289 20 Y C 1.995 177.785 175.900 -0.184 0.000 1.150 20 Y CA 1.436 59.409 58.100 -0.212 0.000 1.293 20 Y CB -0.307 38.019 38.460 -0.224 0.000 0.977 20 Y HN 0.495 nan 8.280 nan 0.000 0.556 21 D N -1.548 118.814 120.400 -0.063 0.000 2.455 21 D HA -0.026 4.614 4.640 -0.000 0.000 0.228 21 D C 1.971 178.265 176.300 -0.010 0.000 1.070 21 D CA 0.388 54.363 54.000 -0.042 0.000 0.881 21 D CB 0.112 40.874 40.800 -0.063 0.000 1.087 21 D HN 0.296 nan 8.370 nan 0.000 0.498 22 E N 0.165 120.331 120.200 -0.056 0.000 2.051 22 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 22 E C 1.925 178.498 176.600 -0.044 0.000 0.991 22 E CA 1.249 57.592 56.400 -0.094 0.000 0.799 22 E CB -0.046 29.636 29.700 -0.030 0.000 0.748 22 E HN 0.244 nan 8.360 nan 0.000 0.449 23 A N 1.077 123.880 122.820 -0.028 0.000 1.858 23 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 23 A C 2.212 179.815 177.584 0.031 0.000 1.190 23 A CA 1.650 53.688 52.037 0.002 0.000 0.617 23 A CB -0.785 18.235 19.000 0.033 0.000 0.827 23 A HN 0.371 nan 8.150 nan 0.000 0.443 24 I N -1.794 118.812 120.570 0.061 0.000 2.454 24 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 24 I C 2.423 178.629 176.117 0.147 0.000 1.156 24 I CA 1.678 63.034 61.300 0.095 0.000 1.433 24 I CB -0.292 37.753 38.000 0.075 0.000 1.082 24 I HN 0.610 nan 8.210 nan 0.000 0.432 25 Y N 1.285 121.566 120.300 -0.031 0.000 2.397 25 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 25 Y C 2.523 178.410 175.900 -0.022 0.000 1.115 25 Y CA 0.977 59.038 58.100 -0.065 0.000 1.208 25 Y CB -0.190 38.167 38.460 -0.172 0.000 1.046 25 Y HN -0.105 nan 8.280 nan 0.000 0.552 26 R N -0.022 120.305 120.500 -0.287 0.000 2.161 26 R HA -0.022 4.317 4.340 -0.000 0.000 0.213 26 R C 2.049 178.248 176.300 -0.168 0.000 1.055 26 R CA 1.178 57.065 56.100 -0.356 0.000 0.996 26 R CB -0.132 30.044 30.300 -0.206 0.000 0.901 26 R HN 0.426 nan 8.270 nan 0.000 0.456 27 S N -0.919 114.745 115.700 -0.061 0.000 2.524 27 S HA 0.038 4.507 4.470 -0.000 0.000 0.216 27 S C 0.456 175.066 174.600 0.017 0.000 0.987 27 S CA -0.651 57.537 58.200 -0.019 0.000 0.909 27 S CB -0.186 63.013 63.200 -0.003 0.000 0.781 27 S HN 0.226 nan 8.310 nan 0.000 0.521 28 F N 3.275 123.167 119.950 -0.097 0.000 2.602 28 F HA 0.413 4.939 4.527 -0.000 0.000 0.367 28 F C 0.525 176.298 175.800 -0.045 0.000 1.126 28 F CA 0.895 58.862 58.000 -0.055 0.000 1.321 28 F CB 0.235 39.215 39.000 -0.035 0.000 1.094 28 F HN 0.400 nan 8.300 nan 0.000 0.594 29 Q N 5.656 125.167 119.800 -0.482 0.000 2.333 29 Q HA 0.278 4.618 4.340 -0.000 0.000 0.267 29 Q C -1.334 174.521 176.000 -0.242 0.000 1.012 29 Q CA -1.023 54.645 55.803 -0.224 0.000 0.824 29 Q CB 0.865 29.491 28.738 -0.186 0.000 1.290 29 Q HN 0.772 nan 8.270 nan 0.000 0.449 30 Y N 1.578 121.870 120.300 -0.013 0.000 2.887 30 Y HA 0.213 4.763 4.550 -0.000 0.000 0.350 30 Y C 1.516 177.407 175.900 -0.016 0.000 1.294 30 Y CA 2.214 60.363 58.100 0.082 0.000 1.622 30 Y CB -0.148 38.355 38.460 0.071 0.000 1.201 30 Y HN 1.452 nan 8.280 nan 0.000 0.546 31 G N 3.452 111.960 108.800 -0.487 0.000 2.159 31 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.227 31 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.227 31 G C -0.209 174.515 174.900 -0.294 0.000 0.986 31 G CA -0.117 44.712 45.100 -0.450 0.000 0.651 31 G HN 0.649 nan 8.290 nan 0.000 0.523 32 D N 1.108 121.239 120.400 -0.447 0.000 2.361 32 D HA 0.533 5.173 4.640 -0.000 0.000 0.239 32 D C 1.041 177.265 176.300 -0.126 0.000 1.200 32 D CA 0.792 54.504 54.000 -0.480 0.000 0.915 32 D CB 0.435 40.558 40.800 -1.127 0.000 1.170 32 D HN 0.741 nan 8.370 nan 0.000 0.444 33 K N 1.843 122.209 120.400 -0.057 0.000 2.472 33 K HA 0.182 4.502 4.320 -0.000 0.000 0.280 33 K C -2.295 174.444 176.600 0.232 0.000 1.028 33 K CA -1.119 55.199 56.287 0.050 0.000 1.045 33 K CB -1.052 31.459 32.500 0.017 0.000 0.902 33 K HN 0.311 nan 8.250 nan 0.000 0.478 34 P HA 0.104 nan 4.420 nan 0.000 0.265 34 P C -0.567 176.917 177.300 0.307 0.000 1.187 34 P CA 0.146 63.391 63.100 0.241 0.000 0.766 34 P CB 0.261 32.031 31.700 0.118 0.000 0.820 35 I N 2.611 123.357 120.570 0.294 0.000 2.474 35 I HA 0.394 4.563 4.170 -0.000 0.000 0.294 35 I C -0.094 176.138 176.117 0.193 0.000 1.005 35 I CA -0.926 60.533 61.300 0.264 0.000 1.113 35 I CB 1.756 39.864 38.000 0.180 0.000 1.289 35 I HN 0.141 nan 8.210 nan 0.000 0.436 36 L N 7.046 128.307 121.223 0.063 0.000 2.404 36 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 36 L C -0.836 175.871 176.870 -0.272 0.000 0.980 36 L CA -0.228 54.437 54.840 -0.292 0.000 0.836 36 L CB 1.258 42.779 42.059 -0.896 0.000 1.238 36 L HN 0.622 nan 8.230 nan 0.000 0.408 37 R N 4.570 124.906 120.500 -0.273 0.000 2.480 37 R HA 0.553 4.893 4.340 -0.000 0.000 0.306 37 R C -1.817 174.380 176.300 -0.171 0.000 0.958 37 R CA -0.475 55.555 56.100 -0.117 0.000 0.861 37 R CB 1.022 31.325 30.300 0.006 0.000 1.171 37 R HN 0.544 nan 8.270 nan 0.000 0.445 38 F N 4.696 124.705 119.950 0.099 0.000 2.450 38 F HA 0.497 5.023 4.527 -0.000 0.000 0.332 38 F C -0.414 175.478 175.800 0.153 0.000 1.093 38 F CA -0.337 57.695 58.000 0.054 0.000 1.003 38 F CB 1.419 40.374 39.000 -0.076 0.000 1.151 38 F HN 0.464 nan 8.300 nan 0.000 0.474 39 Y N -0.628 119.712 120.300 0.066 0.000 2.604 39 Y HA 0.784 5.334 4.550 -0.000 0.000 0.331 39 Y C -1.337 174.435 175.900 -0.212 0.000 1.158 39 Y CA -1.742 56.312 58.100 -0.077 0.000 1.056 39 Y CB 1.355 39.748 38.460 -0.112 0.000 1.330 39 Y HN 0.500 nan 8.280 nan 0.000 0.457 40 R N 1.230 121.649 120.500 -0.135 0.000 2.854 40 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 40 R C -1.517 174.629 176.300 -0.257 0.000 0.994 40 R CA -1.232 54.707 56.100 -0.268 0.000 0.945 40 R CB 1.854 32.076 30.300 -0.130 0.000 1.194 40 R HN 0.706 nan 8.270 nan 0.000 0.476 41 H N 0.027 119.125 119.070 0.047 0.000 2.637 41 H HA 0.192 4.748 4.556 -0.000 0.000 0.363 41 H C -0.491 174.849 175.328 0.019 0.000 1.131 41 H CA -0.757 55.337 56.048 0.077 0.000 1.183 41 H CB 1.713 31.566 29.762 0.152 0.000 1.637 41 H HN 0.539 nan 8.280 nan 0.000 0.531 42 D N 0.980 121.469 120.400 0.149 0.000 2.314 42 D HA 0.002 4.642 4.640 -0.000 0.000 0.252 42 D C 0.080 176.408 176.300 0.047 0.000 1.295 42 D CA -0.281 53.767 54.000 0.079 0.000 0.995 42 D CB 0.792 41.637 40.800 0.074 0.000 1.125 42 D HN 0.402 nan 8.370 nan 0.000 0.537 43 R N 0.006 120.528 120.500 0.038 0.000 2.485 43 R HA 0.133 4.473 4.340 -0.000 0.000 0.304 43 R C -0.431 175.873 176.300 0.006 0.000 0.934 43 R CA 0.626 56.741 56.100 0.024 0.000 1.102 43 R CB 0.020 30.420 30.300 0.166 0.000 0.906 43 R HN 0.194 nan 8.270 nan 0.000 0.407 44 S N 1.065 116.694 115.700 -0.120 0.000 2.543 44 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 44 S C -1.032 173.511 174.600 -0.095 0.000 1.149 44 S CA -0.929 57.231 58.200 -0.066 0.000 0.866 44 S CB 2.150 65.283 63.200 -0.112 0.000 1.111 44 S HN 0.223 nan 8.310 nan 0.000 0.457 45 V N 3.227 123.140 119.914 -0.002 0.000 2.398 45 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 45 V C -0.693 175.335 176.094 -0.109 0.000 1.026 45 V CA -0.608 61.687 62.300 -0.009 0.000 0.868 45 V CB 1.184 33.053 31.823 0.077 0.000 0.982 45 V HN 0.711 nan 8.190 nan 0.000 0.443 46 I N 6.646 127.094 120.570 -0.204 0.000 2.330 46 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 46 I C 0.097 176.158 176.117 -0.093 0.000 1.001 46 I CA -0.191 61.001 61.300 -0.180 0.000 1.193 46 I CB 1.319 39.133 38.000 -0.310 0.000 1.345 46 I HN 0.591 nan 8.210 nan 0.000 0.461 47 I N 2.092 122.627 120.570 -0.057 0.000 2.577 47 I HA 0.826 4.996 4.170 -0.000 0.000 0.305 47 I C 0.717 176.819 176.117 -0.026 0.000 0.986 47 I CA -0.667 60.606 61.300 -0.045 0.000 1.189 47 I CB 1.735 39.693 38.000 -0.070 0.000 1.355 47 I HN 0.510 nan 8.210 nan 0.000 0.476 48 G N 2.055 110.856 108.800 0.002 0.000 2.636 48 G HA2 0.021 3.981 3.960 -0.000 0.000 0.246 48 G HA3 0.021 3.981 3.960 -0.000 0.000 0.246 48 G C 0.055 174.928 174.900 -0.043 0.000 1.216 48 G CA -0.270 44.859 45.100 0.048 0.000 0.854 48 G HN 0.875 nan 8.290 nan 0.000 0.572 49 Y N 0.366 120.536 120.300 -0.216 0.000 2.193 49 Y HA -0.173 4.377 4.550 -0.001 0.000 0.285 49 Y C 1.866 177.432 175.900 -0.557 0.000 1.166 49 Y CA 1.837 59.630 58.100 -0.513 0.000 1.181 49 Y CB -0.107 37.900 38.460 -0.754 0.000 0.976 49 Y HN 0.370 nan 8.280 nan 0.000 0.520 50 F N 0.026 119.901 119.950 -0.125 0.000 2.727 50 F HA 0.191 4.718 4.527 0.000 0.000 0.302 50 F C 0.850 176.541 175.800 -0.182 0.000 1.097 50 F CA -0.192 57.703 58.000 -0.174 0.000 1.330 50 F CB -0.267 38.728 39.000 -0.008 0.000 1.084 50 F HN -0.085 nan 8.300 nan 0.000 0.578 51 Q N 0.693 120.462 119.800 -0.053 0.000 2.259 51 Q HA 0.346 4.686 4.340 -0.000 0.000 0.246 51 Q C -0.334 175.600 176.000 -0.110 0.000 0.920 51 Q CA -0.558 55.214 55.803 -0.050 0.000 0.895 51 Q CB 2.492 31.205 28.738 -0.042 0.000 1.220 51 Q HN -0.088 nan 8.270 nan 0.000 0.439 52 V N 2.746 122.614 119.914 -0.076 0.000 2.372 52 V HA 0.055 4.174 4.120 -0.000 0.000 0.261 52 V C 1.061 177.109 176.094 -0.077 0.000 1.055 52 V CA 0.254 62.503 62.300 -0.085 0.000 0.930 52 V CB 0.282 32.069 31.823 -0.060 0.000 1.031 52 V HN 1.011 nan 8.190 nan 0.000 0.479 53 A N 4.406 127.169 122.820 -0.095 0.000 1.940 53 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 53 A C 2.208 179.763 177.584 -0.049 0.000 1.190 53 A CA 2.520 54.511 52.037 -0.076 0.000 0.647 53 A CB -0.478 18.472 19.000 -0.083 0.000 0.821 53 A HN 1.021 nan 8.150 nan 0.000 0.457 54 E N -0.241 119.932 120.200 -0.046 0.000 2.285 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 54 E C 1.671 178.254 176.600 -0.029 0.000 0.997 54 E CA 1.121 57.502 56.400 -0.032 0.000 0.845 54 E CB -0.672 29.010 29.700 -0.030 0.000 0.782 54 E HN 0.866 nan 8.360 nan 0.000 0.491 55 E N -0.333 119.847 120.200 -0.034 0.000 2.208 55 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 55 E C 1.662 178.246 176.600 -0.027 0.000 0.988 55 E CA 1.052 57.435 56.400 -0.029 0.000 0.828 55 E CB 0.266 29.948 29.700 -0.030 0.000 0.763 55 E HN 0.409 nan 8.360 nan 0.000 0.478 56 E N -0.065 120.118 120.200 -0.029 0.000 2.372 56 E HA 0.047 4.396 4.350 -0.000 0.000 0.201 56 E C 0.704 177.289 176.600 -0.024 0.000 0.938 56 E CA 0.274 56.659 56.400 -0.025 0.000 0.944 56 E CB 1.093 30.779 29.700 -0.025 0.000 0.937 56 E HN 0.125 nan 8.360 nan 0.000 0.495 57 V N -0.914 118.986 119.914 -0.023 0.000 3.078 57 V HA 0.493 4.613 4.120 -0.000 0.000 0.311 57 V C -0.925 175.160 176.094 -0.015 0.000 1.138 57 V CA -1.152 61.137 62.300 -0.018 0.000 1.007 57 V CB 2.618 34.442 31.823 0.002 0.000 1.045 57 V HN -0.208 nan 8.190 nan 0.000 0.432 58 D N 2.847 123.235 120.400 -0.020 0.000 2.422 58 D HA 0.313 4.953 4.640 -0.000 0.000 0.227 58 D C 1.120 177.460 176.300 0.066 0.000 1.190 58 D CA -0.044 53.959 54.000 0.005 0.000 0.905 58 D CB 0.882 41.660 40.800 -0.036 0.000 1.034 58 D HN 0.646 nan 8.370 nan 0.000 0.507 59 L N 2.380 123.631 121.223 0.046 0.000 2.093 59 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 59 L C 1.716 178.626 176.870 0.067 0.000 1.085 59 L CA 0.746 55.616 54.840 0.050 0.000 0.755 59 L CB -0.206 41.866 42.059 0.022 0.000 0.904 59 L HN 0.338 nan 8.230 nan 0.000 0.435 60 D N -0.150 120.290 120.400 0.066 0.000 2.092 60 D HA -0.267 4.373 4.640 -0.000 0.000 0.193 60 D C 1.959 178.313 176.300 0.090 0.000 0.994 60 D CA 1.563 55.600 54.000 0.062 0.000 0.828 60 D CB -0.292 40.540 40.800 0.054 0.000 0.963 60 D HN 0.313 nan 8.370 nan 0.000 0.450 61 Y N 0.837 121.132 120.300 -0.007 0.000 2.256 61 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 61 Y C 2.463 178.362 175.900 -0.002 0.000 1.155 61 Y CA 1.443 59.537 58.100 -0.010 0.000 1.203 61 Y CB -0.132 38.316 38.460 -0.021 0.000 0.980 61 Y HN -0.081 nan 8.280 nan 0.000 0.530 62 M N 0.355 120.091 119.600 0.227 0.000 2.099 62 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 62 M C 2.604 178.927 176.300 0.039 0.000 1.067 62 M CA 2.372 57.763 55.300 0.150 0.000 1.124 62 M CB -0.443 32.240 32.600 0.138 0.000 1.353 62 M HN 0.256 nan 8.290 nan 0.000 0.410 63 K N 0.998 121.414 120.400 0.026 0.000 2.032 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 63 K C 2.106 178.686 176.600 -0.033 0.000 1.048 63 K CA 2.401 58.691 56.287 0.004 0.000 0.927 63 K CB -1.780 30.724 32.500 0.007 0.000 0.712 63 K HN 0.527 nan 8.250 nan 0.000 0.441 64 K N 1.127 121.482 120.400 -0.075 0.000 2.147 64 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 64 K C 1.965 178.475 176.600 -0.149 0.000 1.049 64 K CA 1.815 58.032 56.287 -0.117 0.000 0.936 64 K CB -0.763 31.643 32.500 -0.156 0.000 0.722 64 K HN 0.771 nan 8.250 nan 0.000 0.446 65 N N -1.063 117.517 118.700 -0.200 0.000 2.270 65 N HA 0.283 5.023 4.740 -0.000 0.000 0.198 65 N C 0.705 176.194 175.510 -0.036 0.000 1.117 65 N CA 0.450 53.398 53.050 -0.170 0.000 0.845 65 N CB 0.857 39.158 38.487 -0.309 0.000 0.980 65 N HN 0.557 nan 8.380 nan 0.000 0.486 66 G N 1.227 110.020 108.800 -0.013 0.000 2.246 66 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 66 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 66 G C -0.183 174.756 174.900 0.065 0.000 1.055 66 G CA -0.101 45.015 45.100 0.026 0.000 0.851 66 G HN 0.313 nan 8.290 nan 0.000 0.500 67 I N 0.517 121.139 120.570 0.086 0.000 2.304 67 I HA 0.354 4.523 4.170 -0.000 0.000 0.291 67 I C 0.934 177.108 176.117 0.095 0.000 1.018 67 I CA -0.675 60.707 61.300 0.136 0.000 1.260 67 I CB 1.474 39.613 38.000 0.232 0.000 1.390 67 I HN 0.305 nan 8.210 nan 0.000 0.475 68 M N 7.038 126.681 119.600 0.072 0.000 2.238 68 M HA 0.263 4.742 4.480 -0.000 0.000 0.347 68 M C -0.937 175.385 176.300 0.037 0.000 1.173 68 M CA -0.318 55.012 55.300 0.049 0.000 1.147 68 M CB 1.057 33.680 32.600 0.039 0.000 1.547 68 M HN 0.532 nan 8.290 nan 0.000 0.455 69 L N 5.566 126.810 121.223 0.034 0.000 2.307 69 L HA 0.802 5.142 4.340 -0.000 0.000 0.282 69 L C -1.181 175.703 176.870 0.024 0.000 1.051 69 L CA 0.130 54.981 54.840 0.018 0.000 0.804 69 L CB 1.335 43.402 42.059 0.013 0.000 1.197 69 L HN 0.808 nan 8.230 nan 0.000 0.431 70 A N 5.402 128.226 122.820 0.007 0.000 2.488 70 A HA 0.681 5.001 4.320 -0.000 0.000 0.298 70 A C -1.167 176.450 177.584 0.054 0.000 1.044 70 A CA -0.783 51.293 52.037 0.064 0.000 0.693 70 A CB 1.274 20.300 19.000 0.044 0.000 1.272 70 A HN 0.765 nan 8.150 nan 0.000 0.402 71 R N 1.764 122.338 120.500 0.123 0.000 2.393 71 R HA 0.558 4.898 4.340 -0.000 0.000 0.310 71 R C 0.073 176.597 176.300 0.375 0.000 0.968 71 R CA -0.539 55.579 56.100 0.030 0.000 0.867 71 R CB 0.909 30.959 30.300 -0.417 0.000 1.124 71 R HN 0.946 nan 8.270 nan 0.000 0.450 72 R N 2.573 123.259 120.500 0.310 0.000 2.607 72 R HA 0.125 4.465 4.340 -0.000 0.000 0.261 72 R C 0.486 177.145 176.300 0.598 0.000 1.051 72 R CA -0.711 55.682 56.100 0.489 0.000 1.110 72 R CB 0.167 30.640 30.300 0.288 0.000 1.158 72 R HN 0.641 nan 8.270 nan 0.000 0.543 73 Y N 1.161 121.778 120.300 0.528 0.000 2.165 73 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 73 Y C 0.683 176.713 175.900 0.217 0.000 1.155 73 Y CA 1.942 60.294 58.100 0.420 0.000 1.164 73 Y CB -0.050 38.597 38.460 0.312 0.000 0.978 73 Y HN 0.758 nan 8.280 nan 0.000 0.513 74 T N -0.741 113.972 114.554 0.265 0.000 2.882 74 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 74 T C 0.938 175.721 174.700 0.138 0.000 1.014 74 T CA -0.438 61.741 62.100 0.131 0.000 1.049 74 T CB 1.200 70.219 68.868 0.252 0.000 1.001 74 T HN 0.418 nan 8.240 nan 0.000 0.525 75 G N -0.089 108.827 108.800 0.192 0.000 2.479 75 G HA2 0.522 4.481 3.960 -0.000 0.000 0.275 75 G HA3 0.522 4.481 3.960 -0.000 0.000 0.275 75 G C 0.654 175.706 174.900 0.254 0.000 1.421 75 G CA -0.210 45.108 45.100 0.363 0.000 1.059 75 G HN 1.798 nan 8.290 nan 0.000 0.535 76 G N -2.504 106.432 108.800 0.228 0.000 2.660 76 G HA2 0.432 4.392 3.960 -0.000 0.000 0.247 76 G HA3 0.432 4.392 3.960 -0.000 0.000 0.247 76 G C 0.335 175.297 174.900 0.104 0.000 1.328 76 G CA 0.039 45.220 45.100 0.136 0.000 0.884 76 G HN 1.762 nan 8.290 nan 0.000 0.531 77 G N -0.925 107.914 108.800 0.065 0.000 2.557 77 G HA2 0.865 4.825 3.960 -0.000 0.000 0.302 77 G HA3 0.865 4.825 3.960 -0.000 0.000 0.302 77 G C 0.303 175.220 174.900 0.028 0.000 1.311 77 G CA 0.514 45.639 45.100 0.041 0.000 1.030 77 G HN 2.093 nan 8.290 nan 0.000 0.509 78 A N -0.957 121.872 122.820 0.015 0.000 2.309 78 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 78 A C 0.011 177.605 177.584 0.017 0.000 1.165 78 A CA -0.267 51.772 52.037 0.003 0.000 0.821 78 A CB 0.747 19.745 19.000 -0.002 0.000 1.102 78 A HN 1.807 nan 8.150 nan 0.000 0.500 79 V N -0.197 119.716 119.914 -0.000 0.000 2.962 79 V HA 0.688 4.808 4.120 -0.000 0.000 0.313 79 V C -0.939 175.181 176.094 0.044 0.000 1.099 79 V CA -0.960 61.366 62.300 0.043 0.000 0.971 79 V CB 1.377 33.241 31.823 0.069 0.000 1.028 79 V HN 0.862 nan 8.190 nan 0.000 0.430 80 Y N 2.230 122.551 120.300 0.034 0.000 2.330 80 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 80 Y C -0.004 176.032 175.900 0.227 0.000 1.036 80 Y CA -0.287 57.847 58.100 0.057 0.000 1.125 80 Y CB 1.067 39.561 38.460 0.058 0.000 1.194 80 Y HN 0.862 nan 8.280 nan 0.000 0.469 81 H N 4.866 123.526 119.070 -0.684 0.000 2.524 81 H HA 0.379 4.934 4.556 -0.000 0.000 0.353 81 H C -0.981 173.888 175.328 -0.765 0.000 1.136 81 H CA -1.023 54.717 56.048 -0.513 0.000 1.193 81 H CB 1.653 31.334 29.762 -0.135 0.000 1.558 81 H HN 0.754 nan 8.280 nan 0.000 0.515 82 D N 1.393 121.618 120.400 -0.291 0.000 2.837 82 D HA 0.084 4.723 4.640 -0.000 0.000 0.294 82 D C 0.583 176.824 176.300 -0.097 0.000 1.158 82 D CA -0.862 53.053 54.000 -0.141 0.000 1.073 82 D CB 0.548 41.349 40.800 0.000 0.000 1.419 82 D HN 0.358 nan 8.370 nan 0.000 0.584 83 L N -0.282 120.909 121.223 -0.053 0.000 2.551 83 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 83 L C 1.901 178.647 176.870 -0.207 0.000 1.153 83 L CA 1.055 55.855 54.840 -0.067 0.000 0.851 83 L CB -0.312 41.758 42.059 0.017 0.000 0.959 83 L HN 0.661 nan 8.230 nan 0.000 0.451 84 G N -1.558 107.028 108.800 -0.357 0.000 3.042 84 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 84 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 84 G C 0.198 174.818 174.900 -0.466 0.000 1.166 84 G CA -0.155 44.416 45.100 -0.883 0.000 0.767 84 G HN 0.194 nan 8.290 nan 0.000 0.546 85 D N 0.677 120.904 120.400 -0.289 0.000 2.303 85 D HA 0.282 4.922 4.640 -0.000 0.000 0.236 85 D C -0.880 175.257 176.300 -0.273 0.000 1.068 85 D CA -0.632 53.218 54.000 -0.249 0.000 0.830 85 D CB 1.889 42.522 40.800 -0.279 0.000 1.109 85 D HN -0.082 nan 8.370 nan 0.000 0.496 86 L N 4.769 125.882 121.223 -0.184 0.000 2.264 86 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 86 L C -0.707 176.077 176.870 -0.143 0.000 1.044 86 L CA -0.444 54.318 54.840 -0.130 0.000 0.807 86 L CB 0.824 42.876 42.059 -0.013 0.000 1.192 86 L HN 0.291 nan 8.230 nan 0.000 0.425 87 N N 5.303 123.781 118.700 -0.371 0.000 2.430 87 N HA 0.654 5.394 4.740 -0.000 0.000 0.298 87 N C -1.238 173.943 175.510 -0.549 0.000 1.130 87 N CA -0.090 52.568 53.050 -0.653 0.000 0.894 87 N CB 1.860 39.654 38.487 -1.155 0.000 1.209 87 N HN 0.527 nan 8.380 nan 0.000 0.503 88 F N -1.693 117.860 119.950 -0.662 0.000 2.641 88 F HA 0.630 5.157 4.527 -0.000 0.000 0.308 88 F C -0.614 175.008 175.800 -0.298 0.000 1.105 88 F CA -1.118 56.541 58.000 -0.568 0.000 0.964 88 F CB 1.237 39.768 39.000 -0.780 0.000 1.294 88 F HN 0.338 nan 8.300 nan 0.000 0.442 89 S N 1.006 116.690 115.700 -0.028 0.000 2.548 89 S HA 0.907 5.377 4.470 -0.000 0.000 0.286 89 S C -1.629 172.991 174.600 0.034 0.000 1.098 89 S CA -0.816 57.410 58.200 0.044 0.000 0.930 89 S CB 1.882 65.193 63.200 0.185 0.000 1.070 89 S HN 0.815 nan 8.310 nan 0.000 0.480 90 V N 1.826 121.815 119.914 0.124 0.000 2.577 90 V HA 0.616 4.735 4.120 -0.000 0.000 0.303 90 V C -0.948 175.175 176.094 0.048 0.000 1.042 90 V CA -0.641 61.732 62.300 0.123 0.000 0.872 90 V CB 1.739 33.714 31.823 0.253 0.000 0.998 90 V HN 0.848 nan 8.190 nan 0.000 0.423 91 V N 5.999 125.904 119.914 -0.015 0.000 2.443 91 V HA 0.605 4.725 4.120 -0.000 0.000 0.293 91 V C -0.074 175.776 176.094 -0.407 0.000 1.021 91 V CA -0.544 61.638 62.300 -0.197 0.000 0.848 91 V CB 1.743 33.451 31.823 -0.191 0.000 0.998 91 V HN 0.881 nan 8.190 nan 0.000 0.424 92 R N 2.164 122.406 120.500 -0.430 0.000 2.888 92 R HA 0.641 4.981 4.340 -0.000 0.000 0.266 92 R C -0.222 175.906 176.300 -0.287 0.000 1.020 92 R CA -0.783 55.138 56.100 -0.298 0.000 0.963 92 R CB 2.136 32.407 30.300 -0.048 0.000 1.197 92 R HN 0.659 nan 8.270 nan 0.000 0.481 93 S N 0.436 116.192 115.700 0.093 0.000 2.566 93 S HA 0.098 4.568 4.470 -0.000 0.000 0.280 93 S C -0.069 174.653 174.600 0.204 0.000 1.343 93 S CA 0.009 58.364 58.200 0.257 0.000 1.036 93 S CB 0.841 64.067 63.200 0.042 0.000 0.866 93 S HN 0.477 nan 8.310 nan 0.000 0.526 94 S N -0.363 115.539 115.700 0.337 0.000 2.540 94 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 94 S C -0.937 173.798 174.600 0.224 0.000 1.123 94 S CA -0.729 57.604 58.200 0.221 0.000 0.907 94 S CB 1.242 64.531 63.200 0.147 0.000 1.081 94 S HN 0.655 nan 8.310 nan 0.000 0.476 95 D N 1.965 122.453 120.400 0.147 0.000 2.469 95 D HA 0.220 4.860 4.640 -0.000 0.000 0.213 95 D C -0.573 175.751 176.300 0.040 0.000 1.135 95 D CA 0.323 54.369 54.000 0.077 0.000 0.834 95 D CB 0.696 41.556 40.800 0.100 0.000 1.009 95 D HN 0.773 nan 8.370 nan 0.000 0.507 96 D N -2.238 118.193 120.400 0.052 0.000 2.664 96 D HA 0.432 5.072 4.640 -0.000 0.000 0.292 96 D C 0.217 176.547 176.300 0.050 0.000 1.214 96 D CA -0.742 53.283 54.000 0.042 0.000 0.932 96 D CB 0.474 41.297 40.800 0.039 0.000 1.420 96 D HN -0.176 nan 8.370 nan 0.000 0.471 97 M N -0.096 119.533 119.600 0.048 0.000 2.673 97 M HA 0.329 4.809 4.480 -0.000 0.000 0.334 97 M C 0.210 176.548 176.300 0.063 0.000 1.211 97 M CA -0.405 54.930 55.300 0.059 0.000 0.962 97 M CB -0.346 32.288 32.600 0.056 0.000 1.343 97 M HN 0.425 nan 8.290 nan 0.000 0.511 98 D N 0.678 121.113 120.400 0.057 0.000 2.508 98 D HA 0.220 4.859 4.640 -0.000 0.000 0.224 98 D C 1.011 177.358 176.300 0.079 0.000 1.171 98 D CA -0.214 53.823 54.000 0.062 0.000 1.006 98 D CB -0.089 40.740 40.800 0.047 0.000 1.073 98 D HN 0.610 nan 8.370 nan 0.000 0.513 99 I N 1.904 122.541 120.570 0.113 0.000 2.493 99 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 99 I C 1.540 177.817 176.117 0.266 0.000 1.160 99 I CA 0.858 62.261 61.300 0.171 0.000 1.445 99 I CB 0.291 38.432 38.000 0.234 0.000 1.086 99 I HN 0.242 nan 8.210 nan 0.000 0.433 100 T N -0.016 114.662 114.554 0.207 0.000 2.684 100 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 100 T C 2.034 176.830 174.700 0.160 0.000 1.036 100 T CA 1.893 64.112 62.100 0.198 0.000 1.148 100 T CB -0.242 68.689 68.868 0.104 0.000 0.863 100 T HN 0.322 nan 8.240 nan 0.000 0.436 101 S N 0.749 116.502 115.700 0.090 0.000 2.383 101 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 101 S C 1.995 176.598 174.600 0.004 0.000 1.030 101 S CA 1.302 59.526 58.200 0.040 0.000 1.002 101 S CB -0.400 62.814 63.200 0.022 0.000 0.829 101 S HN 0.449 nan 8.310 nan 0.000 0.467 102 M N -0.018 119.576 119.600 -0.010 0.000 2.065 102 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 102 M C 1.598 177.750 176.300 -0.246 0.000 1.071 102 M CA 1.850 57.061 55.300 -0.149 0.000 1.109 102 M CB -0.320 32.161 32.600 -0.197 0.000 1.313 102 M HN 0.308 nan 8.290 nan 0.000 0.408 103 F N 0.440 120.351 119.950 -0.066 0.000 2.126 103 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 103 F C 3.074 178.805 175.800 -0.115 0.000 1.096 103 F CA 2.325 60.287 58.000 -0.063 0.000 1.255 103 F CB -1.365 37.692 39.000 0.095 0.000 0.997 103 F HN 0.253 nan 8.300 nan 0.000 0.479 104 R N 0.068 120.630 120.500 0.103 0.000 2.083 104 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 104 R C 2.122 178.376 176.300 -0.077 0.000 1.137 104 R CA 2.266 58.378 56.100 0.021 0.000 0.951 104 R CB -2.079 28.233 30.300 0.020 0.000 0.851 104 R HN 0.331 nan 8.270 nan 0.000 0.434 105 T N 0.757 115.228 114.554 -0.138 0.000 2.770 105 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 105 T C 2.158 176.655 174.700 -0.337 0.000 1.039 105 T CA 1.429 63.408 62.100 -0.200 0.000 1.142 105 T CB -0.137 68.626 68.868 -0.176 0.000 0.868 105 T HN 0.280 nan 8.240 nan 0.000 0.435 106 M N 1.779 121.073 119.600 -0.511 0.000 2.159 106 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 106 M C 1.988 177.978 176.300 -0.516 0.000 1.063 106 M CA 1.155 55.977 55.300 -0.796 0.000 1.110 106 M CB -1.433 30.060 32.600 -1.846 0.000 1.374 106 M HN 0.154 nan 8.290 nan 0.000 0.411 107 N N 0.578 119.116 118.700 -0.270 0.000 2.120 107 N HA -0.172 4.567 4.740 -0.000 0.000 0.188 107 N C 1.674 177.124 175.510 -0.099 0.000 1.024 107 N CA 1.210 54.228 53.050 -0.054 0.000 0.852 107 N CB -0.344 38.171 38.487 0.046 0.000 1.003 107 N HN 0.482 nan 8.380 nan 0.000 0.424 108 E N 0.487 120.596 120.200 -0.151 0.000 2.070 108 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 108 E C 1.790 178.259 176.600 -0.218 0.000 1.004 108 E CA 1.395 57.706 56.400 -0.148 0.000 0.805 108 E CB -0.080 29.535 29.700 -0.142 0.000 0.744 108 E HN 0.362 nan 8.360 nan 0.000 0.451 109 A N 0.214 122.787 122.820 -0.411 0.000 1.908 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 109 A C 2.399 179.733 177.584 -0.417 0.000 1.181 109 A CA 1.628 53.262 52.037 -0.672 0.000 0.627 109 A CB -0.645 17.388 19.000 -1.612 0.000 0.818 109 A HN 0.232 nan 8.150 nan 0.000 0.445 110 V N -0.541 119.269 119.914 -0.174 0.000 2.358 110 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 110 V C 2.539 178.687 176.094 0.091 0.000 1.047 110 V CA 1.853 64.260 62.300 0.177 0.000 1.035 110 V CB -0.734 31.303 31.823 0.357 0.000 0.658 110 V HN 0.366 nan 8.190 nan 0.000 0.452 111 V N 0.696 120.623 119.914 0.022 0.000 2.343 111 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 111 V C 2.353 178.443 176.094 -0.005 0.000 1.051 111 V CA 2.017 64.323 62.300 0.010 0.000 1.036 111 V CB -0.788 31.029 31.823 -0.009 0.000 0.654 111 V HN 0.570 nan 8.190 nan 0.000 0.451 112 N N 0.213 118.893 118.700 -0.034 0.000 2.106 112 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 112 N C 2.116 177.626 175.510 0.001 0.000 1.029 112 N CA 1.706 54.739 53.050 -0.028 0.000 0.848 112 N CB -0.434 38.018 38.487 -0.057 0.000 1.007 112 N HN 0.394 nan 8.380 nan 0.000 0.423 113 S N 1.545 117.259 115.700 0.023 0.000 2.359 113 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 113 S C 2.103 176.730 174.600 0.045 0.000 1.039 113 S CA 0.883 59.122 58.200 0.064 0.000 1.042 113 S CB -0.428 62.860 63.200 0.147 0.000 0.915 113 S HN 0.275 nan 8.310 nan 0.000 0.439 114 L N 1.098 122.350 121.223 0.049 0.000 2.275 114 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 114 L C 3.067 179.947 176.870 0.016 0.000 1.119 114 L CA 1.023 55.884 54.840 0.036 0.000 0.790 114 L CB -0.786 41.296 42.059 0.038 0.000 0.919 114 L HN 0.388 nan 8.230 nan 0.000 0.443 115 R N 1.089 121.595 120.500 0.010 0.000 2.070 115 R HA -0.174 4.165 4.340 -0.000 0.000 0.232 115 R C 1.939 178.243 176.300 0.007 0.000 1.138 115 R CA 2.052 58.154 56.100 0.003 0.000 0.936 115 R CB -1.717 28.582 30.300 -0.002 0.000 0.839 115 R HN 0.323 nan 8.270 nan 0.000 0.429 116 I N 1.172 121.748 120.570 0.009 0.000 2.300 116 I HA -0.287 3.882 4.170 -0.000 0.000 0.252 116 I C 2.388 178.510 176.117 0.008 0.000 1.119 116 I CA 1.486 62.791 61.300 0.008 0.000 1.384 116 I CB -0.327 37.679 38.000 0.010 0.000 1.062 116 I HN 0.215 nan 8.210 nan 0.000 0.426 117 L N 0.208 121.438 121.223 0.011 0.000 2.395 117 L HA 0.112 4.452 4.340 -0.000 0.000 0.218 117 L C 1.656 178.538 176.870 0.020 0.000 1.130 117 L CA 0.718 55.566 54.840 0.015 0.000 0.826 117 L CB -0.628 41.443 42.059 0.021 0.000 0.941 117 L HN 0.560 nan 8.230 nan 0.000 0.451 118 G N 0.946 109.755 108.800 0.015 0.000 2.142 118 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.225 118 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.225 118 G C -0.446 174.463 174.900 0.015 0.000 1.015 118 G CA -0.068 45.041 45.100 0.015 0.000 0.716 118 G HN 0.127 nan 8.290 nan 0.000 0.508 119 L N 1.141 122.367 121.223 0.005 0.000 2.319 119 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 119 L C -0.353 176.485 176.870 -0.053 0.000 1.005 119 L CA -1.551 53.276 54.840 -0.023 0.000 0.828 119 L CB 1.592 43.644 42.059 -0.012 0.000 1.227 119 L HN 0.170 nan 8.230 nan 0.000 0.415 120 D N 4.465 124.818 120.400 -0.079 0.000 2.317 120 D HA 0.641 5.281 4.640 -0.000 0.000 0.252 120 D C -0.803 175.427 176.300 -0.117 0.000 1.174 120 D CA 0.342 54.296 54.000 -0.076 0.000 0.866 120 D CB 1.152 41.916 40.800 -0.061 0.000 1.127 120 D HN 0.829 nan 8.370 nan 0.000 0.467 121 A N 4.048 126.823 122.820 -0.075 0.000 2.609 121 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 121 A C -0.898 176.671 177.584 -0.026 0.000 1.096 121 A CA -0.909 51.087 52.037 -0.069 0.000 0.684 121 A CB 1.554 20.517 19.000 -0.062 0.000 1.282 121 A HN 0.572 nan 8.150 nan 0.000 0.412 122 R N 0.630 121.123 120.500 -0.012 0.000 2.668 122 R HA 0.536 4.876 4.340 -0.000 0.000 0.272 122 R C -3.007 173.309 176.300 0.027 0.000 1.019 122 R CA -1.996 54.108 56.100 0.006 0.000 0.894 122 R CB 2.290 32.588 30.300 -0.003 0.000 1.228 122 R HN 0.572 nan 8.270 nan 0.000 0.460 123 P HA -0.089 nan 4.420 nan 0.000 0.264 123 P C 0.144 177.465 177.300 0.035 0.000 1.179 123 P CA 0.321 63.454 63.100 0.056 0.000 0.763 123 P CB 0.455 32.189 31.700 0.056 0.000 0.806 124 G N 2.312 111.133 108.800 0.036 0.000 2.684 124 G HA2 0.075 4.035 3.960 -0.000 0.000 0.255 124 G HA3 0.075 4.035 3.960 -0.000 0.000 0.255 124 G C 0.732 175.639 174.900 0.011 0.000 1.219 124 G CA -0.333 44.779 45.100 0.020 0.000 0.901 124 G HN 0.671 nan 8.290 nan 0.000 0.548 125 E N -1.299 118.904 120.200 0.005 0.000 2.490 125 E HA 0.149 4.499 4.350 -0.000 0.000 0.209 125 E C 0.400 176.997 176.600 -0.005 0.000 0.971 125 E CA -0.271 56.129 56.400 0.001 0.000 0.988 125 E CB 0.119 29.821 29.700 0.002 0.000 1.029 125 E HN 0.288 nan 8.360 nan 0.000 0.496 126 L N 1.770 122.988 121.223 -0.008 0.000 2.357 126 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 126 L C 1.038 177.893 176.870 -0.024 0.000 1.080 126 L CA -0.755 54.077 54.840 -0.013 0.000 0.803 126 L CB 0.902 42.955 42.059 -0.011 0.000 1.174 126 L HN 0.004 nan 8.230 nan 0.000 0.443 127 N N 0.167 118.852 118.700 -0.025 0.000 2.336 127 N HA -0.074 4.665 4.740 -0.000 0.000 0.177 127 N C 0.140 175.626 175.510 -0.040 0.000 1.018 127 N CA 0.417 53.446 53.050 -0.035 0.000 0.878 127 N CB 0.044 38.514 38.487 -0.027 0.000 0.997 127 N HN 0.612 nan 8.380 nan 0.000 0.433 128 D N 1.669 122.051 120.400 -0.030 0.000 2.479 128 D HA -0.063 4.577 4.640 -0.000 0.000 0.257 128 D C 1.565 177.845 176.300 -0.034 0.000 1.230 128 D CA -0.012 53.970 54.000 -0.029 0.000 0.912 128 D CB 0.824 41.611 40.800 -0.021 0.000 1.130 128 D HN 0.021 nan 8.370 nan 0.000 0.515 129 V N 2.114 122.005 119.914 -0.039 0.000 3.078 129 V HA -0.133 3.987 4.120 -0.000 0.000 0.265 129 V C 1.551 177.629 176.094 -0.026 0.000 1.122 129 V CA 1.797 64.072 62.300 -0.041 0.000 1.141 129 V CB -0.715 31.082 31.823 -0.043 0.000 0.735 129 V HN 0.540 nan 8.190 nan 0.000 0.498 130 S N 0.834 116.521 115.700 -0.022 0.000 2.539 130 S HA 0.352 4.821 4.470 -0.000 0.000 0.221 130 S C 0.731 175.325 174.600 -0.012 0.000 0.987 130 S CA -0.123 58.068 58.200 -0.016 0.000 0.929 130 S CB -0.592 62.596 63.200 -0.019 0.000 0.832 130 S HN 0.793 nan 8.310 nan 0.000 0.492 131 I N -0.945 119.618 120.570 -0.011 0.000 2.519 131 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 131 I C -2.047 174.069 176.117 -0.001 0.000 1.047 131 I CA -2.383 58.913 61.300 -0.006 0.000 1.381 131 I CB 0.940 38.937 38.000 -0.006 0.000 1.417 131 I HN -0.191 nan 8.210 nan 0.000 0.540 132 P HA -0.085 nan 4.420 nan 0.000 0.217 132 P C 0.324 177.634 177.300 0.017 0.000 1.150 132 P CA 0.983 64.089 63.100 0.010 0.000 0.832 132 P CB -0.038 31.667 31.700 0.009 0.000 0.787 133 V N -6.506 113.418 119.914 0.017 0.000 3.181 133 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 133 V C 0.011 176.115 176.094 0.018 0.000 1.214 133 V CA -0.938 61.376 62.300 0.024 0.000 1.053 133 V CB 1.260 33.102 31.823 0.032 0.000 1.069 133 V HN -0.037 nan 8.190 nan 0.000 0.441 134 N N 0.090 118.803 118.700 0.022 0.000 2.776 134 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 134 N C -0.088 175.426 175.510 0.006 0.000 1.112 134 N CA 1.513 54.572 53.050 0.016 0.000 0.733 134 N CB -1.105 37.389 38.487 0.013 0.000 1.097 134 N HN 0.966 nan 8.380 nan 0.000 0.558 135 K N 0.265 120.667 120.400 0.003 0.000 2.090 135 K HA 0.217 4.537 4.320 -0.000 0.000 0.250 135 K C 1.125 177.717 176.600 -0.013 0.000 1.004 135 K CA -0.518 55.759 56.287 -0.016 0.000 0.919 135 K CB 0.648 33.130 32.500 -0.031 0.000 1.045 135 K HN 0.097 nan 8.250 nan 0.000 0.471 136 K N 0.486 120.862 120.400 -0.040 0.000 2.525 136 K HA -0.063 4.257 4.320 -0.000 0.000 0.192 136 K C 1.273 177.856 176.600 -0.030 0.000 1.029 136 K CA 1.076 57.347 56.287 -0.028 0.000 1.029 136 K CB 0.030 32.505 32.500 -0.042 0.000 0.814 136 K HN 0.673 nan 8.250 nan 0.000 0.503 137 T N -2.251 112.260 114.554 -0.072 0.000 3.022 137 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 137 T C 0.349 175.128 174.700 0.132 0.000 1.060 137 T CA -0.388 61.705 62.100 -0.011 0.000 1.013 137 T CB 0.186 68.903 68.868 -0.251 0.000 0.982 137 T HN -0.134 nan 8.240 nan 0.000 0.508 138 D N 1.553 122.000 120.400 0.080 0.000 2.283 138 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 138 D C -0.217 176.153 176.300 0.117 0.000 1.072 138 D CA -0.522 53.537 54.000 0.097 0.000 0.929 138 D CB 1.184 42.020 40.800 0.060 0.000 1.182 138 D HN 0.146 nan 8.370 nan 0.000 0.433 139 I N 2.170 122.817 120.570 0.129 0.000 2.354 139 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 139 I C -0.065 176.096 176.117 0.074 0.000 0.989 139 I CA -0.429 60.940 61.300 0.115 0.000 1.188 139 I CB 1.079 39.174 38.000 0.158 0.000 1.342 139 I HN 0.135 nan 8.210 nan 0.000 0.457 140 M N 5.409 125.033 119.600 0.040 0.000 2.243 140 M HA 0.422 4.902 4.480 -0.000 0.000 0.324 140 M C -0.074 176.200 176.300 -0.044 0.000 1.031 140 M CA -0.690 54.619 55.300 0.015 0.000 0.949 140 M CB 1.704 34.314 32.600 0.016 0.000 1.615 140 M HN 0.564 nan 8.290 nan 0.000 0.430 141 A N 2.865 125.627 122.820 -0.096 0.000 2.621 141 A HA 0.625 4.944 4.320 -0.000 0.000 0.329 141 A C 1.079 178.563 177.584 -0.166 0.000 1.458 141 A CA 0.427 52.295 52.037 -0.282 0.000 1.052 141 A CB -0.710 17.854 19.000 -0.727 0.000 1.142 141 A HN 1.158 nan 8.150 nan 0.000 0.523 142 G N 2.478 111.219 108.800 -0.099 0.000 2.622 142 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.307 142 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.307 142 G C 0.953 175.859 174.900 0.010 0.000 1.226 142 G CA 0.745 45.829 45.100 -0.026 0.000 0.997 142 G HN 1.237 nan 8.290 nan 0.000 0.551 143 E N 0.745 120.970 120.200 0.041 0.000 2.482 143 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 143 E C 0.336 176.976 176.600 0.066 0.000 1.047 143 E CA 0.678 57.106 56.400 0.048 0.000 0.869 143 E CB 0.026 29.756 29.700 0.051 0.000 0.836 143 E HN 0.344 nan 8.360 nan 0.000 0.520 144 K N 2.074 122.530 120.400 0.094 0.000 2.185 144 K HA 0.248 4.568 4.320 -0.000 0.000 0.269 144 K C -0.522 176.141 176.600 0.105 0.000 0.987 144 K CA -0.628 55.736 56.287 0.127 0.000 0.865 144 K CB 2.165 34.808 32.500 0.239 0.000 1.090 144 K HN -0.034 nan 8.250 nan 0.000 0.450 145 K N 3.679 124.136 120.400 0.096 0.000 2.322 145 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 145 K C 0.937 177.607 176.600 0.116 0.000 1.042 145 K CA -0.071 56.269 56.287 0.089 0.000 0.958 145 K CB 0.345 32.889 32.500 0.074 0.000 0.984 145 K HN 0.702 nan 8.250 nan 0.000 0.473 146 I N 1.298 121.936 120.570 0.114 0.000 4.288 146 I HA 0.290 4.460 4.170 -0.000 0.000 0.331 146 I C -0.015 176.175 176.117 0.122 0.000 1.322 146 I CA -0.437 60.944 61.300 0.136 0.000 1.149 146 I CB 0.567 38.657 38.000 0.150 0.000 1.112 146 I HN 0.499 nan 8.210 nan 0.000 0.403 147 M N 1.585 121.254 119.600 0.115 0.000 2.413 147 M HA 0.643 5.123 4.480 -0.000 0.000 0.287 147 M C -1.456 174.904 176.300 0.099 0.000 1.186 147 M CA -0.371 54.997 55.300 0.114 0.000 0.927 147 M CB 2.438 35.143 32.600 0.176 0.000 1.715 147 M HN 0.141 nan 8.290 nan 0.000 0.478 148 G N 1.832 110.667 108.800 0.058 0.000 2.600 148 G HA2 0.936 4.896 3.960 -0.000 0.000 0.303 148 G HA3 0.936 4.896 3.960 -0.000 0.000 0.303 148 G C -1.918 172.982 174.900 0.001 0.000 1.253 148 G CA -0.474 44.660 45.100 0.057 0.000 0.974 148 G HN 0.934 nan 8.290 nan 0.000 0.483 149 A N -1.104 121.750 122.820 0.056 0.000 2.587 149 A HA 1.015 5.335 4.320 -0.000 0.000 0.293 149 A C -0.478 177.201 177.584 0.158 0.000 1.087 149 A CA -0.022 51.999 52.037 -0.026 0.000 0.692 149 A CB 1.591 20.672 19.000 0.135 0.000 1.291 149 A HN 2.269 nan 8.150 nan 0.000 0.407 150 A N -0.541 122.349 122.820 0.117 0.000 2.566 150 A HA 1.005 5.325 4.320 -0.000 0.000 0.292 150 A C -0.147 177.502 177.584 0.108 0.000 1.112 150 A CA -0.167 52.050 52.037 0.299 0.000 0.707 150 A CB 1.555 20.721 19.000 0.277 0.000 1.302 150 A HN 2.466 nan 8.150 nan 0.000 0.409 151 G N -1.508 107.405 108.800 0.189 0.000 2.660 151 G HA2 0.863 4.823 3.960 -0.000 0.000 0.290 151 G HA3 0.863 4.823 3.960 -0.000 0.000 0.290 151 G C -0.991 173.900 174.900 -0.015 0.000 1.432 151 G CA 0.204 45.260 45.100 -0.075 0.000 0.807 151 G HN 2.042 nan 8.290 nan 0.000 0.485 152 A N -0.118 122.622 122.820 -0.134 0.000 2.572 152 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 152 A C -0.835 176.729 177.584 -0.034 0.000 1.072 152 A CA -0.588 51.422 52.037 -0.044 0.000 0.691 152 A CB 1.656 20.654 19.000 -0.004 0.000 1.291 152 A HN 0.745 nan 8.150 nan 0.000 0.404 153 M N 0.938 120.611 119.600 0.122 0.000 2.550 153 M HA 0.641 5.121 4.480 -0.000 0.000 0.292 153 M C -0.354 176.091 176.300 0.242 0.000 1.221 153 M CA -0.513 54.891 55.300 0.174 0.000 0.873 153 M CB 2.987 35.656 32.600 0.115 0.000 1.727 153 M HN 0.946 nan 8.290 nan 0.000 0.459 154 R N -1.018 119.623 120.500 0.235 0.000 2.766 154 R HA 0.737 5.077 4.340 -0.000 0.000 0.270 154 R C -0.918 175.450 176.300 0.115 0.000 1.035 154 R CA -1.171 55.031 56.100 0.170 0.000 0.911 154 R CB 0.864 31.264 30.300 0.166 0.000 1.243 154 R HN 0.489 nan 8.270 nan 0.000 0.460 155 K N 0.601 121.044 120.400 0.072 0.000 2.430 155 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 155 K C 1.178 177.812 176.600 0.057 0.000 1.063 155 K CA 0.642 56.953 56.287 0.040 0.000 1.071 155 K CB -1.110 31.397 32.500 0.011 0.000 0.899 155 K HN 1.287 nan 8.250 nan 0.000 0.473 156 G N -0.467 108.378 108.800 0.073 0.000 2.217 156 G HA2 0.203 4.163 3.960 -0.000 0.000 0.246 156 G HA3 0.203 4.163 3.960 -0.000 0.000 0.246 156 G C 0.354 175.458 174.900 0.340 0.000 0.990 156 G CA 0.524 45.738 45.100 0.190 0.000 0.627 156 G HN 2.188 nan 8.290 nan 0.000 0.522 157 A N -0.244 122.708 122.820 0.221 0.000 2.549 157 A HA 0.826 5.145 4.320 -0.000 0.000 0.297 157 A C -0.502 177.211 177.584 0.214 0.000 1.061 157 A CA 0.223 52.366 52.037 0.177 0.000 0.690 157 A CB 1.451 20.528 19.000 0.127 0.000 1.287 157 A HN 1.190 nan 8.150 nan 0.000 0.402 158 K N 0.933 121.410 120.400 0.128 0.000 2.469 158 K HA 0.806 5.126 4.320 -0.000 0.000 0.254 158 K C -1.880 174.691 176.600 -0.049 0.000 0.939 158 K CA -0.752 55.591 56.287 0.094 0.000 0.812 158 K CB 2.180 34.692 32.500 0.020 0.000 1.301 158 K HN 0.662 nan 8.250 nan 0.000 0.433 159 L N 2.263 123.319 121.223 -0.278 0.000 2.362 159 L HA 0.654 4.993 4.340 -0.000 0.000 0.275 159 L C -2.051 174.655 176.870 -0.273 0.000 0.998 159 L CA -0.109 54.485 54.840 -0.410 0.000 0.820 159 L CB 1.596 43.076 42.059 -0.965 0.000 1.270 159 L HN 0.893 nan 8.230 nan 0.000 0.415 160 W N 6.715 127.784 121.300 -0.386 0.000 2.968 160 W HA 0.557 5.217 4.660 -0.001 0.000 0.337 160 W C -1.552 174.839 176.519 -0.213 0.000 1.060 160 W CA -0.327 56.798 57.345 -0.366 0.000 1.240 160 W CB 0.894 30.140 29.460 -0.357 0.000 1.370 160 W HN 0.784 nan 8.180 nan 0.000 0.459 161 H N 3.663 122.190 119.070 -0.905 0.000 2.768 161 H HA 0.940 5.495 4.556 -0.000 0.000 0.371 161 H C -1.181 173.387 175.328 -1.266 0.000 1.151 161 H CA -1.437 54.043 56.048 -0.946 0.000 1.165 161 H CB 1.923 31.472 29.762 -0.355 0.000 1.722 161 H HN 0.525 nan 8.280 nan 0.000 0.543 162 A N 1.527 123.614 122.820 -1.221 0.000 2.469 162 A HA 0.814 5.133 4.320 -0.000 0.000 0.299 162 A C -1.250 175.872 177.584 -0.770 0.000 1.098 162 A CA -0.434 50.980 52.037 -1.040 0.000 0.737 162 A CB 1.786 20.085 19.000 -1.169 0.000 1.312 162 A HN 0.997 nan 8.150 nan 0.000 0.414 163 A N 1.132 123.709 122.820 -0.406 0.000 2.335 163 A HA 0.699 5.018 4.320 -0.000 0.000 0.304 163 A C -0.643 176.873 177.584 -0.114 0.000 1.118 163 A CA -0.237 51.625 52.037 -0.293 0.000 0.757 163 A CB 0.773 19.677 19.000 -0.160 0.000 1.188 163 A HN 1.143 nan 8.150 nan 0.000 0.460 164 M N 3.841 123.417 119.600 -0.040 0.000 2.243 164 M HA 0.515 4.995 4.480 -0.000 0.000 0.324 164 M C -1.589 174.725 176.300 0.024 0.000 1.031 164 M CA -0.679 54.668 55.300 0.079 0.000 0.949 164 M CB 0.928 33.669 32.600 0.236 0.000 1.615 164 M HN 0.630 nan 8.290 nan 0.000 0.430 165 L N 6.095 127.350 121.223 0.053 0.000 2.407 165 L HA 0.181 4.521 4.340 -0.000 0.000 0.282 165 L C 0.355 177.260 176.870 0.059 0.000 1.110 165 L CA -0.512 54.356 54.840 0.045 0.000 0.863 165 L CB 0.502 42.612 42.059 0.085 0.000 1.207 165 L HN 0.726 nan 8.230 nan 0.000 0.454 166 V N 2.099 122.017 119.914 0.007 0.000 2.721 166 V HA -0.006 4.114 4.120 -0.000 0.000 0.236 166 V C 0.854 177.015 176.094 0.112 0.000 1.116 166 V CA 0.483 62.815 62.300 0.054 0.000 1.148 166 V CB -0.061 31.784 31.823 0.036 0.000 0.886 166 V HN 0.922 nan 8.190 nan 0.000 0.490 167 H N -1.065 118.024 119.070 0.033 0.000 2.825 167 H HA 0.363 4.919 4.556 -0.000 0.000 0.226 167 H C -0.607 174.750 175.328 0.049 0.000 1.414 167 H CA -0.303 55.765 56.048 0.033 0.000 1.198 167 H CB -0.273 29.501 29.762 0.020 0.000 2.013 167 H HN 0.194 nan 8.280 nan 0.000 0.530 168 T N 1.408 115.958 114.554 -0.008 0.000 2.910 168 T HA -0.022 4.328 4.350 -0.000 0.000 0.293 168 T C 0.359 175.133 174.700 0.124 0.000 1.015 168 T CA -0.153 61.974 62.100 0.046 0.000 1.094 168 T CB 1.346 70.260 68.868 0.075 0.000 0.968 168 T HN 0.396 nan 8.240 nan 0.000 0.521 169 D N 2.610 123.113 120.400 0.172 0.000 2.367 169 D HA 0.035 4.675 4.640 -0.000 0.000 0.255 169 D C 1.134 177.495 176.300 0.101 0.000 1.300 169 D CA -0.034 54.048 54.000 0.137 0.000 0.959 169 D CB -0.025 40.864 40.800 0.149 0.000 1.064 169 D HN 0.433 nan 8.370 nan 0.000 0.509 170 L N 2.467 123.732 121.223 0.069 0.000 2.275 170 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 170 L C 1.605 178.469 176.870 -0.010 0.000 1.119 170 L CA 0.560 55.426 54.840 0.042 0.000 0.790 170 L CB -0.075 42.007 42.059 0.039 0.000 0.919 170 L HN 0.302 nan 8.230 nan 0.000 0.443 171 D N -0.111 120.281 120.400 -0.013 0.000 2.103 171 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 171 D C 2.187 178.435 176.300 -0.086 0.000 0.978 171 D CA 1.127 55.107 54.000 -0.034 0.000 0.829 171 D CB 0.031 40.829 40.800 -0.004 0.000 0.981 171 D HN 0.259 nan 8.370 nan 0.000 0.464 172 M N 0.694 120.233 119.600 -0.101 0.000 2.132 172 M HA -0.105 4.374 4.480 -0.000 0.000 0.263 172 M C 2.289 178.294 176.300 -0.493 0.000 1.065 172 M CA 0.796 55.977 55.300 -0.197 0.000 1.122 172 M CB -0.068 32.437 32.600 -0.159 0.000 1.365 172 M HN -0.004 nan 8.290 nan 0.000 0.411 173 L N -0.514 120.380 121.223 -0.548 0.000 2.034 173 L HA -0.301 4.039 4.340 -0.000 0.000 0.217 173 L C 2.469 179.203 176.870 -0.226 0.000 1.077 173 L CA 2.208 56.813 54.840 -0.390 0.000 0.769 173 L CB -0.465 41.594 42.059 0.000 0.000 0.890 173 L HN 0.367 nan 8.230 nan 0.000 0.435 174 S N -1.146 114.451 115.700 -0.172 0.000 2.428 174 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 174 S C 1.896 176.367 174.600 -0.216 0.000 1.014 174 S CA 0.947 59.064 58.200 -0.138 0.000 0.957 174 S CB -0.140 63.006 63.200 -0.090 0.000 0.784 174 S HN 0.639 nan 8.310 nan 0.000 0.499 175 A N 0.073 122.693 122.820 -0.334 0.000 1.975 175 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 175 A C 2.190 179.326 177.584 -0.746 0.000 1.170 175 A CA 1.088 52.788 52.037 -0.562 0.000 0.656 175 A CB -0.660 17.904 19.000 -0.726 0.000 0.821 175 A HN 0.447 nan 8.150 nan 0.000 0.449 176 V N -0.072 119.494 119.914 -0.581 0.000 3.052 176 V HA 0.214 4.333 4.120 -0.000 0.000 0.254 176 V C 0.483 176.475 176.094 -0.169 0.000 1.100 176 V CA 0.481 62.570 62.300 -0.352 0.000 1.112 176 V CB -0.209 31.535 31.823 -0.131 0.000 0.738 176 V HN 0.429 nan 8.190 nan 0.000 0.469 177 L N 2.215 123.345 121.223 -0.155 0.000 2.261 177 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 177 L C 0.048 176.865 176.870 -0.089 0.000 1.059 177 L CA 0.240 55.032 54.840 -0.079 0.000 0.816 177 L CB 0.366 42.400 42.059 -0.041 0.000 1.191 177 L HN 0.208 nan 8.230 nan 0.000 0.431 194 E N 0.309 120.514 120.200 0.008 0.000 2.442 194 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 194 E C 1.257 177.874 176.600 0.028 0.000 1.030 194 E CA 0.928 57.337 56.400 0.014 0.000 0.869 194 E CB 0.382 30.088 29.700 0.009 0.000 0.857 194 E HN 0.359 nan 8.360 nan 0.000 0.505 195 R N 0.750 121.269 120.500 0.031 0.000 2.476 195 R HA 0.284 4.624 4.340 -0.000 0.000 0.276 195 R C 0.782 177.119 176.300 0.061 0.000 0.941 195 R CA 0.655 56.781 56.100 0.044 0.000 1.088 195 R CB -0.272 30.048 30.300 0.033 0.000 1.216 195 R HN 0.156 nan 8.270 nan 0.000 0.533 196 V N -3.830 116.121 119.914 0.062 0.000 2.881 196 V HA 1.011 5.131 4.120 -0.000 0.000 0.316 196 V C -0.149 176.002 176.094 0.095 0.000 1.070 196 V CA -1.072 61.277 62.300 0.083 0.000 0.976 196 V CB 1.632 33.499 31.823 0.074 0.000 1.038 196 V HN 0.671 nan 8.190 nan 0.000 0.446 197 A N 2.309 125.209 122.820 0.133 0.000 2.609 197 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 197 A C -0.879 176.799 177.584 0.158 0.000 1.096 197 A CA -0.928 51.188 52.037 0.132 0.000 0.684 197 A CB 1.283 20.412 19.000 0.214 0.000 1.282 197 A HN 0.961 nan 8.150 nan 0.000 0.412 198 N N -0.612 118.147 118.700 0.097 0.000 2.508 198 N HA 0.416 5.156 4.740 -0.000 0.000 0.285 198 N C 1.070 176.702 175.510 0.205 0.000 1.144 198 N CA -0.647 52.475 53.050 0.120 0.000 0.978 198 N CB 1.706 40.238 38.487 0.075 0.000 1.180 198 N HN 0.288 nan 8.380 nan 0.000 0.484 199 V N 0.414 120.457 119.914 0.216 0.000 2.407 199 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 199 V C 2.091 178.325 176.094 0.233 0.000 1.055 199 V CA 2.040 64.504 62.300 0.272 0.000 1.049 199 V CB -0.843 31.083 31.823 0.171 0.000 0.662 199 V HN 0.941 nan 8.190 nan 0.000 0.455 200 T N -3.429 111.204 114.554 0.133 0.000 3.215 200 T HA -0.064 4.286 4.350 -0.000 0.000 0.254 200 T C 1.087 175.779 174.700 -0.012 0.000 1.149 200 T CA 0.731 62.875 62.100 0.074 0.000 1.042 200 T CB -0.325 68.585 68.868 0.070 0.000 0.966 200 T HN 0.369 nan 8.240 nan 0.000 0.534 201 D N 0.033 120.366 120.400 -0.113 0.000 2.348 201 D HA 0.192 4.832 4.640 -0.000 0.000 0.211 201 D C 0.682 176.648 176.300 -0.556 0.000 0.998 201 D CA 0.429 54.193 54.000 -0.394 0.000 0.873 201 D CB 0.051 40.472 40.800 -0.632 0.000 0.925 201 D HN 0.542 nan 8.370 nan 0.000 0.524 202 F N -0.440 119.528 119.950 0.030 0.000 2.667 202 F HA 0.131 4.657 4.527 -0.000 0.000 0.288 202 F C 0.726 176.539 175.800 0.021 0.000 1.086 202 F CA -0.284 57.731 58.000 0.025 0.000 1.297 202 F CB 0.664 39.681 39.000 0.029 0.000 1.059 202 F HN -0.279 nan 8.300 nan 0.000 0.624 203 V N -2.357 117.673 119.914 0.194 0.000 3.012 203 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 203 V C -1.474 174.663 176.094 0.072 0.000 1.166 203 V CA -1.034 61.335 62.300 0.116 0.000 0.974 203 V CB 1.998 33.888 31.823 0.111 0.000 1.040 203 V HN -0.043 nan 8.190 nan 0.000 0.428 204 D N 3.069 123.495 120.400 0.044 0.000 2.435 204 D HA 0.490 5.129 4.640 -0.000 0.000 0.230 204 D C -0.049 176.263 176.300 0.020 0.000 1.215 204 D CA 0.249 54.263 54.000 0.023 0.000 0.947 204 D CB 0.481 41.287 40.800 0.011 0.000 1.048 204 D HN 0.989 nan 8.370 nan 0.000 0.512 205 V N 0.749 120.679 119.914 0.025 0.000 3.001 205 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 205 V C 0.256 176.358 176.094 0.013 0.000 1.099 205 V CA -1.025 61.286 62.300 0.018 0.000 0.989 205 V CB 1.413 33.253 31.823 0.029 0.000 1.040 205 V HN 0.425 nan 8.190 nan 0.000 0.434 206 S N 1.428 117.127 115.700 -0.001 0.000 2.713 206 S HA 0.557 5.027 4.470 -0.000 0.000 0.283 206 S C 0.988 175.595 174.600 0.012 0.000 1.161 206 S CA -0.811 57.390 58.200 0.001 0.000 0.999 206 S CB 1.297 64.485 63.200 -0.021 0.000 1.039 206 S HN 0.691 nan 8.310 nan 0.000 0.548 207 I N 0.844 121.436 120.570 0.038 0.000 2.264 207 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 207 I C 1.561 177.628 176.117 -0.083 0.000 1.111 207 I CA 1.461 62.762 61.300 0.001 0.000 1.382 207 I CB -0.680 37.339 38.000 0.031 0.000 1.060 207 I HN 0.696 nan 8.210 nan 0.000 0.418 208 D N 0.636 120.990 120.400 -0.078 0.000 2.144 208 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 208 D C 2.015 178.236 176.300 -0.132 0.000 0.978 208 D CA 1.080 55.008 54.000 -0.120 0.000 0.833 208 D CB -0.076 40.673 40.800 -0.085 0.000 0.961 208 D HN 0.457 nan 8.370 nan 0.000 0.470 209 E N 0.375 120.523 120.200 -0.087 0.000 2.072 209 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 209 E C 2.355 178.900 176.600 -0.093 0.000 0.985 209 E CA 0.474 56.829 56.400 -0.075 0.000 0.801 209 E CB 0.203 29.880 29.700 -0.040 0.000 0.750 209 E HN 0.056 nan 8.360 nan 0.000 0.452 210 V N 1.389 121.249 119.914 -0.090 0.000 2.295 210 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 210 V C 2.455 178.425 176.094 -0.206 0.000 1.049 210 V CA 1.815 64.056 62.300 -0.098 0.000 1.024 210 V CB -0.553 31.237 31.823 -0.056 0.000 0.648 210 V HN 0.226 nan 8.190 nan 0.000 0.447 211 R N 0.304 120.607 120.500 -0.328 0.000 2.080 211 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 211 R C 2.290 178.270 176.300 -0.533 0.000 1.137 211 R CA 2.066 57.765 56.100 -0.668 0.000 0.943 211 R CB -0.358 29.459 30.300 -0.805 0.000 0.846 211 R HN 0.520 nan 8.270 nan 0.000 0.431 212 N N 0.636 119.143 118.700 -0.322 0.000 2.069 212 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 212 N C 1.636 177.076 175.510 -0.117 0.000 1.031 212 N CA 1.695 54.627 53.050 -0.195 0.000 0.852 212 N CB -0.527 37.884 38.487 -0.127 0.000 1.018 212 N HN 0.327 nan 8.380 nan 0.000 0.423 213 A N 1.078 123.840 122.820 -0.096 0.000 1.908 213 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 213 A C 2.418 180.005 177.584 0.005 0.000 1.181 213 A CA 0.996 53.012 52.037 -0.034 0.000 0.627 213 A CB -0.750 18.235 19.000 -0.024 0.000 0.818 213 A HN 0.232 nan 8.150 nan 0.000 0.445 214 L N -0.759 120.439 121.223 -0.043 0.000 2.017 214 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 214 L C 2.496 179.448 176.870 0.136 0.000 1.073 214 L CA 1.337 56.205 54.840 0.047 0.000 0.745 214 L CB -0.524 41.432 42.059 -0.172 0.000 0.894 214 L HN 0.366 nan 8.230 nan 0.000 0.432 215 I N -0.027 120.558 120.570 0.025 0.000 2.194 215 I HA -0.397 3.773 4.170 -0.000 0.000 0.246 215 I C 3.289 179.490 176.117 0.141 0.000 1.093 215 I CA 1.868 63.201 61.300 0.056 0.000 1.355 215 I CB -0.531 37.461 38.000 -0.014 0.000 1.046 215 I HN 0.281 nan 8.210 nan 0.000 0.413 216 R N 0.757 121.318 120.500 0.102 0.000 2.062 216 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 216 R C 2.335 178.715 176.300 0.133 0.000 1.128 216 R CA 1.466 57.630 56.100 0.107 0.000 0.960 216 R CB -2.142 28.191 30.300 0.055 0.000 0.855 216 R HN 0.520 nan 8.270 nan 0.000 0.432 217 G N -0.549 108.337 108.800 0.144 0.000 2.408 217 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 217 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 217 G C 1.512 176.466 174.900 0.090 0.000 1.150 217 G CA 0.757 45.914 45.100 0.096 0.000 0.776 217 G HN 0.437 nan 8.290 nan 0.000 0.542 218 F N 1.636 121.624 119.950 0.063 0.000 2.206 218 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 218 F C 3.060 178.992 175.800 0.220 0.000 1.090 218 F CA 1.298 59.364 58.000 0.110 0.000 1.323 218 F CB -0.281 38.758 39.000 0.065 0.000 1.028 218 F HN 0.067 nan 8.300 nan 0.000 0.492 219 S N -0.282 115.677 115.700 0.432 0.000 2.370 219 S HA -0.208 4.261 4.470 -0.000 0.000 0.226 219 S C 1.923 176.622 174.600 0.167 0.000 1.033 219 S CA 1.623 60.040 58.200 0.361 0.000 1.011 219 S CB -0.323 63.066 63.200 0.315 0.000 0.852 219 S HN 0.439 nan 8.310 nan 0.000 0.457 220 E N 0.330 120.598 120.200 0.114 0.000 2.028 220 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 220 E C 2.219 178.828 176.600 0.015 0.000 0.984 220 E CA 1.446 57.875 56.400 0.049 0.000 0.800 220 E CB -0.275 29.445 29.700 0.032 0.000 0.758 220 E HN 0.365 nan 8.360 nan 0.000 0.448 221 T N 1.346 115.891 114.554 -0.014 0.000 2.833 221 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 221 T C 1.724 176.393 174.700 -0.051 0.000 1.054 221 T CA 0.822 62.880 62.100 -0.069 0.000 1.135 221 T CB 0.006 68.771 68.868 -0.172 0.000 0.869 221 T HN 0.077 nan 8.240 nan 0.000 0.466 222 L N -0.570 120.654 121.223 0.000 0.000 2.554 222 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 222 L C 1.498 178.372 176.870 0.006 0.000 1.104 222 L CA 0.551 55.401 54.840 0.018 0.000 0.866 222 L CB -1.097 41.023 42.059 0.100 0.000 1.047 222 L HN 0.584 nan 8.230 nan 0.000 0.468 223 H N 0.212 119.288 119.070 0.010 0.000 2.770 223 H HA -0.150 4.406 4.556 -0.000 0.000 0.309 223 H C 0.169 175.465 175.328 -0.052 0.000 1.206 223 H CA 0.810 56.851 56.048 -0.012 0.000 1.147 223 H CB -2.858 26.892 29.762 -0.019 0.000 1.422 223 H HN 0.375 nan 8.280 nan 0.000 0.420 224 I N 0.829 121.351 120.570 -0.079 0.000 2.404 224 I HA 0.520 4.689 4.170 -0.000 0.000 0.293 224 I C 0.773 176.718 176.117 -0.287 0.000 0.992 224 I CA 0.194 61.321 61.300 -0.288 0.000 1.149 224 I CB 2.039 39.665 38.000 -0.624 0.000 1.315 224 I HN 0.719 nan 8.210 nan 0.000 0.446 225 D N 7.141 127.385 120.400 -0.260 0.000 2.422 225 D HA 0.351 4.991 4.640 -0.000 0.000 0.227 225 D C -0.605 175.594 176.300 -0.167 0.000 1.190 225 D CA -0.335 53.586 54.000 -0.133 0.000 0.905 225 D CB 0.044 40.794 40.800 -0.082 0.000 1.034 225 D HN 0.241 nan 8.370 nan 0.000 0.507 226 F N 1.031 121.011 119.950 0.051 0.000 2.444 226 F HA 0.541 5.067 4.527 -0.000 0.000 0.360 226 F C 1.265 177.092 175.800 0.045 0.000 1.106 226 F CA -0.456 57.578 58.000 0.056 0.000 1.170 226 F CB 1.168 40.215 39.000 0.079 0.000 1.113 226 F HN 0.574 nan 8.300 nan 0.000 0.521 227 R N 1.807 122.427 120.500 0.199 0.000 2.562 227 R HA 0.732 5.072 4.340 -0.000 0.000 0.298 227 R C -0.147 176.226 176.300 0.122 0.000 0.961 227 R CA -0.455 55.719 56.100 0.124 0.000 0.881 227 R CB -0.141 30.199 30.300 0.067 0.000 1.159 227 R HN 0.764 nan 8.270 nan 0.000 0.450 228 E N 1.070 121.323 120.200 0.088 0.000 2.465 228 E HA 0.365 4.715 4.350 -0.000 0.000 0.260 228 E C -0.500 176.131 176.600 0.053 0.000 0.980 228 E CA 0.547 56.988 56.400 0.069 0.000 0.927 228 E CB 0.518 30.243 29.700 0.043 0.000 0.934 228 E HN 0.788 nan 8.360 nan 0.000 0.459 229 D N -0.337 120.092 120.400 0.049 0.000 2.583 229 D HA 0.533 5.173 4.640 -0.000 0.000 0.248 229 D C -0.336 175.970 176.300 0.011 0.000 1.209 229 D CA 0.441 54.460 54.000 0.031 0.000 0.848 229 D CB 1.961 42.787 40.800 0.044 0.000 1.431 229 D HN 0.574 nan 8.370 nan 0.000 0.436 230 T N -1.387 113.164 114.554 -0.005 0.000 2.938 230 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 230 T C 0.903 175.579 174.700 -0.039 0.000 1.028 230 T CA -0.926 61.156 62.100 -0.031 0.000 1.005 230 T CB 0.533 69.382 68.868 -0.031 0.000 1.157 230 T HN 0.467 nan 8.240 nan 0.000 0.550 231 I N 0.127 120.653 120.570 -0.074 0.000 2.779 231 I HA 0.452 4.622 4.170 -0.000 0.000 0.285 231 I C 0.718 176.813 176.117 -0.037 0.000 1.134 231 I CA -0.883 60.373 61.300 -0.073 0.000 1.398 231 I CB 0.465 38.380 38.000 -0.143 0.000 1.404 231 I HN 0.871 nan 8.210 nan 0.000 0.587 232 T N 0.931 115.473 114.554 -0.020 0.000 2.849 232 T HA 0.390 4.739 4.350 -0.000 0.000 0.284 232 T C 1.169 175.868 174.700 -0.003 0.000 1.004 232 T CA 0.082 62.175 62.100 -0.011 0.000 1.021 232 T CB 1.385 70.246 68.868 -0.011 0.000 1.013 232 T HN 0.846 nan 8.240 nan 0.000 0.527 233 E N 0.741 120.940 120.200 -0.001 0.000 2.077 233 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 233 E C 2.508 179.114 176.600 0.010 0.000 0.989 233 E CA 2.308 58.711 56.400 0.006 0.000 0.800 233 E CB -1.655 28.046 29.700 0.002 0.000 0.746 233 E HN 0.971 nan 8.360 nan 0.000 0.452 234 K N 1.093 121.495 120.400 0.003 0.000 2.009 234 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 234 K C 2.169 178.777 176.600 0.013 0.000 1.049 234 K CA 1.799 58.088 56.287 0.002 0.000 0.929 234 K CB -0.883 31.612 32.500 -0.009 0.000 0.714 234 K HN 0.704 nan 8.250 nan 0.000 0.440 235 E N -0.380 119.830 120.200 0.017 0.000 2.058 235 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 235 E C 2.652 179.294 176.600 0.069 0.000 0.997 235 E CA 1.424 57.846 56.400 0.037 0.000 0.801 235 E CB -0.166 29.554 29.700 0.032 0.000 0.746 235 E HN 0.768 nan 8.360 nan 0.000 0.450 236 E N 1.105 121.348 120.200 0.072 0.000 2.106 236 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 236 E C 1.862 178.515 176.600 0.088 0.000 0.984 236 E CA 1.370 57.847 56.400 0.128 0.000 0.806 236 E CB -0.774 28.981 29.700 0.091 0.000 0.750 236 E HN 0.179 nan 8.360 nan 0.000 0.458 237 S N -0.350 115.379 115.700 0.048 0.000 2.356 237 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 237 S C 2.097 176.711 174.600 0.023 0.000 1.032 237 S CA 1.402 59.620 58.200 0.030 0.000 1.005 237 S CB -0.324 62.887 63.200 0.019 0.000 0.867 237 S HN 0.453 nan 8.310 nan 0.000 0.449 238 L N 2.186 123.422 121.223 0.022 0.000 2.012 238 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 238 L C 2.613 179.486 176.870 0.005 0.000 1.073 238 L CA 2.308 57.155 54.840 0.012 0.000 0.748 238 L CB -1.700 40.364 42.059 0.009 0.000 0.891 238 L HN 0.376 nan 8.230 nan 0.000 0.431 239 A N -0.619 122.205 122.820 0.007 0.000 1.883 239 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 239 A C 2.486 180.012 177.584 -0.098 0.000 1.186 239 A CA 1.922 53.914 52.037 -0.074 0.000 0.624 239 A CB -0.582 18.376 19.000 -0.070 0.000 0.822 239 A HN 0.492 nan 8.150 nan 0.000 0.444 240 R N -0.962 119.506 120.500 -0.053 0.000 2.115 240 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 240 R C 2.242 178.574 176.300 0.053 0.000 1.111 240 R CA 1.264 57.358 56.100 -0.010 0.000 0.976 240 R CB -0.162 30.141 30.300 0.005 0.000 0.870 240 R HN 0.702 nan 8.270 nan 0.000 0.445 241 E N 0.641 120.857 120.200 0.028 0.000 2.107 241 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 241 E C 1.950 178.562 176.600 0.020 0.000 0.982 241 E CA 0.643 57.056 56.400 0.022 0.000 0.809 241 E CB 0.128 29.834 29.700 0.009 0.000 0.756 241 E HN 0.297 nan 8.360 nan 0.000 0.459 242 L N 0.168 121.410 121.223 0.032 0.000 2.083 242 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 242 L C 2.387 179.335 176.870 0.129 0.000 1.083 242 L CA 0.840 55.717 54.840 0.063 0.000 0.752 242 L CB -0.308 41.800 42.059 0.082 0.000 0.899 242 L HN 0.190 nan 8.230 nan 0.000 0.433 243 F N 0.602 120.525 119.950 -0.045 0.000 2.163 243 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 243 F C 2.246 178.028 175.800 -0.031 0.000 1.094 243 F CA 1.409 59.386 58.000 -0.039 0.000 1.290 243 F CB -0.192 38.727 39.000 -0.136 0.000 1.017 243 F HN 0.096 nan 8.300 nan 0.000 0.483 244 D N 0.502 120.856 120.400 -0.075 0.000 2.084 244 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 244 D C 2.385 178.581 176.300 -0.173 0.000 0.985 244 D CA 2.023 55.930 54.000 -0.155 0.000 0.826 244 D CB -0.123 40.661 40.800 -0.027 0.000 0.978 244 D HN 0.385 nan 8.370 nan 0.000 0.456 245 K N 1.342 121.673 120.400 -0.116 0.000 2.057 245 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 245 K C 1.932 178.436 176.600 -0.159 0.000 1.050 245 K CA 1.456 57.677 56.287 -0.110 0.000 0.935 245 K CB -0.138 32.315 32.500 -0.077 0.000 0.715 245 K HN 0.074 nan 8.250 nan 0.000 0.439 246 K N -2.523 117.736 120.400 -0.236 0.000 2.401 246 K HA 0.240 4.560 4.320 -0.000 0.000 0.230 246 K C 1.943 178.252 176.600 -0.485 0.000 1.183 246 K CA 0.094 56.133 56.287 -0.414 0.000 0.798 246 K CB 0.275 32.346 32.500 -0.715 0.000 1.455 246 K HN 0.223 nan 8.250 nan 0.000 0.430 247 Y N 1.373 121.372 120.300 -0.501 0.000 2.509 247 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 247 Y C 2.208 177.973 175.900 -0.225 0.000 1.133 247 Y CA 1.368 59.255 58.100 -0.356 0.000 1.283 247 Y CB 0.273 38.663 38.460 -0.116 0.000 1.001 247 Y HN 0.232 nan 8.280 nan 0.000 0.555 248 S N -1.354 114.062 115.700 -0.474 0.000 2.558 248 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 248 S C 0.823 175.272 174.600 -0.250 0.000 0.975 248 S CA 0.070 57.874 58.200 -0.660 0.000 0.912 248 S CB -0.882 61.503 63.200 -1.358 0.000 0.776 248 S HN 0.258 nan 8.310 nan 0.000 0.526 249 T N -0.425 114.048 114.554 -0.135 0.000 2.845 249 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 249 T C 0.547 175.264 174.700 0.028 0.000 0.980 249 T CA -0.518 61.553 62.100 -0.049 0.000 1.071 249 T CB 1.655 70.503 68.868 -0.033 0.000 0.941 249 T HN 0.092 nan 8.240 nan 0.000 0.487 250 E N 1.704 121.908 120.200 0.007 0.000 2.265 250 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 250 E C 2.360 178.963 176.600 0.005 0.000 0.996 250 E CA 1.772 58.178 56.400 0.010 0.000 0.832 250 E CB -0.436 29.262 29.700 -0.004 0.000 0.756 250 E HN 0.917 nan 8.360 nan 0.000 0.491 251 E N 0.829 121.039 120.200 0.016 0.000 2.047 251 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 251 E C 1.755 178.367 176.600 0.020 0.000 0.987 251 E CA 1.317 57.723 56.400 0.009 0.000 0.799 251 E CB -1.545 28.165 29.700 0.017 0.000 0.752 251 E HN 0.603 nan 8.360 nan 0.000 0.449 252 W N 1.495 122.721 121.300 -0.122 0.000 2.379 252 W HA -0.194 4.466 4.660 -0.000 0.000 0.307 252 W C 1.530 177.957 176.519 -0.153 0.000 1.200 252 W CA 1.779 59.028 57.345 -0.160 0.000 1.297 252 W CB -0.374 28.959 29.460 -0.213 0.000 1.140 252 W HN 0.369 nan 8.180 nan 0.000 0.507 253 N N -0.068 118.574 118.700 -0.098 0.000 2.171 253 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 253 N C 1.717 177.092 175.510 -0.224 0.000 1.021 253 N CA 2.018 54.954 53.050 -0.190 0.000 0.854 253 N CB -0.461 38.048 38.487 0.037 0.000 0.994 253 N HN -0.061 nan 8.380 nan 0.000 0.426 254 M N -0.103 119.410 119.600 -0.145 0.000 2.492 254 M HA 0.294 4.774 4.480 -0.000 0.000 0.255 254 M C 0.929 177.138 176.300 -0.153 0.000 1.139 254 M CA 0.126 55.352 55.300 -0.123 0.000 1.096 254 M CB -0.884 31.676 32.600 -0.068 0.000 1.360 254 M HN 0.133 nan 8.290 nan 0.000 0.480 255 G N 0.000 108.686 108.800 -0.189 0.000 5.446 255 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 255 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 255 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 255 G HN 0.000 nan 8.290 nan 0.000 0.925