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 2v5k_1_B DATA FIRST_RESID -8 DATA SEQUENCE TENLYFQGAM ENSFKAALKA GRPQIGLWLG LSSSYSAELL AGAGFDWLLI DATA SEQUENCE DGEHAPNNVQ TVLTQLQAIA PYPSQPVVRP SWNDPVQIKQ LLDVGTQTLL DATA SEQUENCE VPMVQNADEA REAVRATRYP PAGIRGVGSA LARASRWNRI PDYLQKANDQ DATA SEQUENCE MCVLVQIETR EAMKNLPQIL DVEGVDGVFI GPADLSADMG YAGNPQHPEV DATA SEQUENCE QAAIEQAIVQ IRESGKAPGI LIANEQLAKR YLELGALFVA VGVDTTLLAR DATA SEQUENCE AAEALAARFG A 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.705 174.700 0.008 0.000 1.109 -8 T CA 0.000 62.109 62.100 0.014 0.000 1.349 -8 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 -7 E N 2.193 122.398 120.200 0.009 0.000 2.051 -7 E HA -0.091 4.259 4.350 0.000 0.000 0.192 -7 E C 1.840 178.479 176.600 0.065 0.000 0.991 -7 E CA 1.487 57.865 56.400 -0.036 0.000 0.799 -7 E CB -0.391 29.376 29.700 0.111 0.000 0.748 -7 E HN 0.490 nan 8.360 nan 0.000 0.449 -6 N N 0.837 119.651 118.700 0.190 0.000 2.037 -6 N HA -0.194 4.546 4.740 0.000 0.000 0.196 -6 N C 1.927 177.527 175.510 0.150 0.000 1.034 -6 N CA 1.104 54.289 53.050 0.225 0.000 0.861 -6 N CB -0.332 38.242 38.487 0.146 0.000 1.039 -6 N HN 0.037 nan 8.380 nan 0.000 0.427 -5 L N -0.538 120.733 121.223 0.080 0.000 2.013 -5 L HA -0.226 4.114 4.340 0.000 0.000 0.212 -5 L C 2.064 178.940 176.870 0.010 0.000 1.073 -5 L CA 1.575 56.441 54.840 0.043 0.000 0.753 -5 L CB -0.631 41.447 42.059 0.031 0.000 0.890 -5 L HN 0.342 nan 8.230 nan 0.000 0.432 -4 Y N -0.794 119.419 120.300 -0.145 0.000 2.128 -4 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 -4 Y C 1.986 177.763 175.900 -0.205 0.000 1.154 -4 Y CA 1.980 59.932 58.100 -0.247 0.000 1.149 -4 Y CB -0.385 37.811 38.460 -0.441 0.000 0.976 -4 Y HN 0.180 nan 8.280 nan 0.000 0.505 -3 F N 0.506 120.505 119.950 0.081 0.000 2.098 -3 F HA -0.132 4.395 4.527 0.000 0.000 0.294 -3 F C 2.451 178.214 175.800 -0.062 0.000 1.107 -3 F CA 1.616 59.621 58.000 0.008 0.000 1.234 -3 F CB -1.205 37.876 39.000 0.136 0.000 1.002 -3 F HN 0.018 nan 8.300 nan 0.000 0.472 -2 Q N -0.320 119.577 119.800 0.162 0.000 2.561 -2 Q HA -0.047 4.293 4.340 0.000 0.000 0.217 -2 Q C 2.014 178.014 176.000 0.002 0.000 0.980 -2 Q CA 0.849 56.698 55.803 0.076 0.000 0.927 -2 Q CB -0.401 28.380 28.738 0.072 0.000 0.980 -2 Q HN 0.524 nan 8.270 nan 0.000 0.525 -1 G N -0.911 107.844 108.800 -0.075 0.000 2.781 -1 G HA2 0.155 4.115 3.960 0.000 0.000 0.208 -1 G HA3 0.155 4.115 3.960 0.000 0.000 0.208 -1 G C 1.256 176.047 174.900 -0.182 0.000 1.099 -1 G CA 0.453 45.480 45.100 -0.123 0.000 0.776 -1 G HN 0.319 nan 8.290 nan 0.000 0.532 0 A N 1.020 123.670 122.820 -0.282 0.000 1.877 0 A HA -0.015 4.305 4.320 0.000 0.000 0.216 0 A C 2.253 179.775 177.584 -0.104 0.000 1.186 0 A CA 2.159 54.008 52.037 -0.313 0.000 0.620 0 A CB -0.398 18.382 19.000 -0.368 0.000 0.822 0 A HN 0.319 nan 8.150 nan 0.000 0.443 1 M N 0.387 119.988 119.600 0.002 0.000 2.089 1 M HA -0.134 4.346 4.480 0.000 0.000 0.257 1 M C 0.896 177.204 176.300 0.013 0.000 1.071 1 M CA 1.704 57.031 55.300 0.045 0.000 1.096 1 M CB -0.710 31.921 32.600 0.052 0.000 1.330 1 M HN 0.468 nan 8.290 nan 0.000 0.403 2 E N 1.274 121.470 120.200 -0.006 0.000 2.366 2 E HA -0.024 4.326 4.350 0.000 0.000 0.266 2 E C -0.562 176.038 176.600 0.001 0.000 1.015 2 E CA 0.085 56.481 56.400 -0.008 0.000 0.906 2 E CB 0.024 29.717 29.700 -0.012 0.000 0.979 2 E HN 0.261 nan 8.360 nan 0.000 0.443 3 N N 3.606 122.308 118.700 0.004 0.000 2.521 3 N HA 0.075 4.815 4.740 0.000 0.000 0.236 3 N C -0.219 175.312 175.510 0.034 0.000 1.067 3 N CA 0.043 53.106 53.050 0.022 0.000 0.939 3 N CB 0.699 39.194 38.487 0.013 0.000 1.201 3 N HN 0.405 nan 8.380 nan 0.000 0.511 4 S N 2.683 118.416 115.700 0.054 0.000 2.368 4 S HA -0.098 4.372 4.470 0.000 0.000 0.224 4 S C 1.426 176.067 174.600 0.068 0.000 1.029 4 S CA 0.488 58.721 58.200 0.054 0.000 0.988 4 S CB -0.300 62.940 63.200 0.068 0.000 0.838 4 S HN 0.690 nan 8.310 nan 0.000 0.462 5 F N 2.591 122.520 119.950 -0.035 0.000 2.095 5 F HA -0.160 4.367 4.527 0.000 0.000 0.298 5 F C 2.277 178.008 175.800 -0.115 0.000 1.104 5 F CA 1.893 59.848 58.000 -0.076 0.000 1.232 5 F CB -0.269 38.662 39.000 -0.115 0.000 0.987 5 F HN 0.038 nan 8.300 nan 0.000 0.475 6 K N 0.271 120.679 120.400 0.014 0.000 2.032 6 K HA -0.198 4.122 4.320 0.000 0.000 0.209 6 K C 2.230 178.745 176.600 -0.142 0.000 1.048 6 K CA 1.343 57.576 56.287 -0.091 0.000 0.927 6 K CB -0.507 31.979 32.500 -0.022 0.000 0.712 6 K HN 0.346 nan 8.250 nan 0.000 0.441 7 A N 0.971 123.738 122.820 -0.089 0.000 1.902 7 A HA -0.120 4.200 4.320 0.000 0.000 0.217 7 A C 2.316 179.835 177.584 -0.107 0.000 1.181 7 A CA 1.940 53.930 52.037 -0.077 0.000 0.623 7 A CB -0.797 18.179 19.000 -0.041 0.000 0.818 7 A HN 0.505 nan 8.150 nan 0.000 0.443 8 A N -0.325 122.407 122.820 -0.147 0.000 1.930 8 A HA -0.006 4.314 4.320 0.000 0.000 0.217 8 A C 2.153 179.613 177.584 -0.208 0.000 1.175 8 A CA 1.404 53.346 52.037 -0.158 0.000 0.627 8 A CB -0.535 18.372 19.000 -0.155 0.000 0.815 8 A HN 0.472 nan 8.150 nan 0.000 0.443 9 L N -0.740 120.280 121.223 -0.339 0.000 2.056 9 L HA -0.171 4.169 4.340 0.000 0.000 0.207 9 L C 2.471 179.253 176.870 -0.147 0.000 1.078 9 L CA 1.245 55.913 54.840 -0.286 0.000 0.749 9 L CB -0.499 41.318 42.059 -0.403 0.000 0.901 9 L HN 0.281 nan 8.230 nan 0.000 0.433 10 K N 0.458 120.781 120.400 -0.128 0.000 2.097 10 K HA -0.084 4.236 4.320 0.000 0.000 0.206 10 K C 1.946 178.513 176.600 -0.056 0.000 1.049 10 K CA 1.436 57.677 56.287 -0.076 0.000 0.933 10 K CB -0.385 32.076 32.500 -0.066 0.000 0.717 10 K HN 0.247 nan 8.250 nan 0.000 0.442 11 A N 0.343 123.127 122.820 -0.060 0.000 2.235 11 A HA 0.214 4.534 4.320 0.000 0.000 0.208 11 A C 1.278 178.843 177.584 -0.033 0.000 1.172 11 A CA 0.941 52.954 52.037 -0.041 0.000 0.786 11 A CB -0.457 18.521 19.000 -0.037 0.000 0.804 11 A HN 0.385 nan 8.150 nan 0.000 0.479 12 G N -0.398 108.379 108.800 -0.039 0.000 2.198 12 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 12 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 12 G C 0.168 175.061 174.900 -0.012 0.000 1.025 12 G CA 0.275 45.363 45.100 -0.021 0.000 0.769 12 G HN 0.623 nan 8.290 nan 0.000 0.507 13 R N 0.692 121.176 120.500 -0.026 0.000 2.216 13 R HA 0.340 4.680 4.340 0.000 0.000 0.332 13 R C -2.374 173.932 176.300 0.010 0.000 1.056 13 R CA -1.618 54.478 56.100 -0.006 0.000 0.901 13 R CB 0.762 31.055 30.300 -0.011 0.000 1.039 13 R HN 0.131 nan 8.270 nan 0.000 0.456 14 P HA -0.024 nan 4.420 nan 0.000 0.268 14 P C -0.871 176.522 177.300 0.155 0.000 1.204 14 P CA 0.089 63.249 63.100 0.101 0.000 0.768 14 P CB 0.724 32.487 31.700 0.106 0.000 0.842 15 Q N 2.713 122.663 119.800 0.250 0.000 2.333 15 Q HA 0.417 4.757 4.340 0.000 0.000 0.268 15 Q C -0.458 175.961 176.000 0.698 0.000 1.007 15 Q CA -0.624 55.430 55.803 0.418 0.000 0.810 15 Q CB 1.909 30.845 28.738 0.330 0.000 1.264 15 Q HN 0.377 nan 8.270 nan 0.000 0.452 16 I N 1.815 122.724 120.570 0.566 0.000 2.331 16 I HA 0.491 4.661 4.170 0.000 0.000 0.292 16 I C 0.766 177.094 176.117 0.351 0.000 0.998 16 I CA -0.185 61.397 61.300 0.470 0.000 1.267 16 I CB 0.903 39.084 38.000 0.301 0.000 1.386 16 I HN 0.519 nan 8.210 nan 0.000 0.476 17 G N 5.751 114.515 108.800 -0.061 0.000 2.498 17 G HA2 0.676 4.636 3.960 0.000 0.000 0.312 17 G HA3 0.676 4.636 3.960 0.000 0.000 0.312 17 G C -1.718 172.719 174.900 -0.771 0.000 1.230 17 G CA -0.468 44.025 45.100 -1.012 0.000 0.968 17 G HN 0.412 nan 8.290 nan 0.000 0.481 18 L N 0.555 121.161 121.223 -1.027 0.000 2.365 18 L HA 0.577 4.917 4.340 0.000 0.000 0.273 18 L C -0.617 175.973 176.870 -0.468 0.000 1.000 18 L CA -1.060 53.244 54.840 -0.894 0.000 0.819 18 L CB 1.712 42.909 42.059 -1.437 0.000 1.284 18 L HN 0.641 nan 8.230 nan 0.000 0.418 19 W N 6.667 127.707 121.300 -0.434 0.000 2.272 19 W HA 0.340 5.000 4.660 -0.000 0.000 0.318 19 W C -1.091 175.305 176.519 -0.205 0.000 1.255 19 W CA -0.564 56.627 57.345 -0.257 0.000 1.200 19 W CB 1.230 30.603 29.460 -0.145 0.000 1.170 19 W HN 0.365 nan 8.180 nan 0.000 0.549 20 L N 5.428 126.551 121.223 -0.167 0.000 2.301 20 L HA 0.302 4.642 4.340 0.000 0.000 0.278 20 L C 1.056 177.909 176.870 -0.027 0.000 1.022 20 L CA -0.173 54.609 54.840 -0.097 0.000 0.854 20 L CB 0.933 42.904 42.059 -0.147 0.000 1.226 20 L HN 0.686 nan 8.230 nan 0.000 0.429 21 G N 2.582 111.427 108.800 0.075 0.000 3.159 21 G HA2 0.134 4.094 3.960 0.000 0.000 0.232 21 G HA3 0.134 4.094 3.960 0.000 0.000 0.232 21 G C 1.078 176.012 174.900 0.058 0.000 1.116 21 G CA -0.136 45.022 45.100 0.097 0.000 0.767 21 G HN 0.500 nan 8.290 nan 0.000 0.547 22 L N 0.547 121.790 121.223 0.033 0.000 2.465 22 L HA 0.031 4.371 4.340 0.000 0.000 0.224 22 L C 1.378 178.265 176.870 0.029 0.000 1.145 22 L CA 0.501 55.359 54.840 0.031 0.000 0.834 22 L CB -0.136 41.937 42.059 0.024 0.000 0.944 22 L HN 0.193 nan 8.230 nan 0.000 0.451 23 S N -0.404 115.307 115.700 0.019 0.000 3.682 23 S HA -0.177 4.293 4.470 0.000 0.000 0.354 23 S C 0.210 174.825 174.600 0.025 0.000 1.034 23 S CA 0.864 59.075 58.200 0.018 0.000 1.084 23 S CB -1.475 61.740 63.200 0.024 0.000 0.903 23 S HN 0.544 nan 8.310 nan 0.000 0.470 24 S N 0.155 115.872 115.700 0.029 0.000 2.571 24 S HA 0.649 5.119 4.470 0.000 0.000 0.284 24 S C 0.951 175.585 174.600 0.057 0.000 1.128 24 S CA 0.049 58.282 58.200 0.055 0.000 0.970 24 S CB 1.707 64.955 63.200 0.081 0.000 1.039 24 S HN 0.682 nan 8.310 nan 0.000 0.485 25 S N 3.975 119.720 115.700 0.075 0.000 2.453 25 S HA -0.077 4.393 4.470 0.000 0.000 0.231 25 S C 1.432 176.100 174.600 0.113 0.000 1.005 25 S CA 0.521 58.766 58.200 0.076 0.000 0.949 25 S CB -0.584 62.664 63.200 0.080 0.000 0.774 25 S HN 0.814 nan 8.310 nan 0.000 0.510 26 Y N 3.525 123.826 120.300 0.001 0.000 2.130 26 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 26 Y C 2.841 178.734 175.900 -0.011 0.000 1.124 26 Y CA 1.470 59.571 58.100 0.002 0.000 1.118 26 Y CB -0.768 37.695 38.460 0.006 0.000 0.994 26 Y HN 0.439 nan 8.280 nan 0.000 0.497 27 S N 0.222 115.928 115.700 0.009 0.000 2.423 27 S HA -0.131 4.339 4.470 0.000 0.000 0.231 27 S C 2.192 176.725 174.600 -0.110 0.000 1.014 27 S CA 0.771 58.921 58.200 -0.084 0.000 0.965 27 S CB -0.970 62.226 63.200 -0.006 0.000 0.785 27 S HN 0.474 nan 8.310 nan 0.000 0.495 28 A N 1.936 124.711 122.820 -0.075 0.000 1.902 28 A HA -0.137 4.184 4.320 0.000 0.000 0.217 28 A C 2.214 179.697 177.584 -0.169 0.000 1.181 28 A CA 1.685 53.663 52.037 -0.099 0.000 0.623 28 A CB -0.873 18.092 19.000 -0.057 0.000 0.818 28 A HN 0.722 nan 8.150 nan 0.000 0.443 29 E N -0.294 119.803 120.200 -0.173 0.000 2.047 29 E HA -0.175 4.175 4.350 0.000 0.000 0.191 29 E C 1.992 178.359 176.600 -0.388 0.000 0.987 29 E CA 1.082 57.324 56.400 -0.263 0.000 0.799 29 E CB -0.268 29.372 29.700 -0.100 0.000 0.752 29 E HN 0.554 nan 8.360 nan 0.000 0.449 30 L N 0.691 121.729 121.223 -0.308 0.000 1.997 30 L HA -0.248 4.092 4.340 0.000 0.000 0.216 30 L C 2.337 179.078 176.870 -0.214 0.000 1.074 30 L CA 1.571 56.256 54.840 -0.257 0.000 0.763 30 L CB -0.179 41.730 42.059 -0.252 0.000 0.890 30 L HN 0.269 nan 8.230 nan 0.000 0.434 31 L N -0.726 120.385 121.223 -0.186 0.000 2.313 31 L HA -0.055 4.285 4.340 0.000 0.000 0.214 31 L C 2.675 179.469 176.870 -0.125 0.000 1.119 31 L CA 0.631 55.407 54.840 -0.107 0.000 0.809 31 L CB -0.631 41.372 42.059 -0.094 0.000 0.933 31 L HN 0.338 nan 8.230 nan 0.000 0.449 32 A N 0.231 122.865 122.820 -0.310 0.000 2.070 32 A HA -0.091 4.229 4.320 0.000 0.000 0.220 32 A C 2.158 179.490 177.584 -0.421 0.000 1.159 32 A CA 1.558 53.346 52.037 -0.415 0.000 0.656 32 A CB -0.763 17.814 19.000 -0.705 0.000 0.800 32 A HN 0.433 nan 8.150 nan 0.000 0.453 33 G N -1.773 106.788 108.800 -0.398 0.000 3.088 33 G HA2 0.331 4.291 3.960 0.000 0.000 0.217 33 G HA3 0.331 4.291 3.960 0.000 0.000 0.217 33 G C 1.186 176.097 174.900 0.018 0.000 1.159 33 G CA 0.767 45.834 45.100 -0.055 0.000 0.760 33 G HN 0.627 nan 8.290 nan 0.000 0.550 34 A N -0.203 122.628 122.820 0.019 0.000 2.119 34 A HA 0.459 4.779 4.320 0.000 0.000 0.216 34 A C 1.966 179.495 177.584 -0.093 0.000 1.152 34 A CA 1.495 53.547 52.037 0.025 0.000 0.708 34 A CB -0.229 18.864 19.000 0.156 0.000 0.805 34 A HN 1.423 nan 8.150 nan 0.000 0.460 35 G N -2.505 106.263 108.800 -0.054 0.000 2.154 35 G HA2 -0.164 3.796 3.960 0.000 0.000 0.186 35 G HA3 -0.164 3.796 3.960 0.000 0.000 0.186 35 G C -0.077 174.702 174.900 -0.201 0.000 1.000 35 G CA -0.190 44.836 45.100 -0.123 0.000 0.664 35 G HN 0.244 nan 8.290 nan 0.000 0.513 36 F N 1.417 121.383 119.950 0.027 0.000 2.410 36 F HA 0.376 4.903 4.527 -0.000 0.000 0.334 36 F C 1.587 177.451 175.800 0.106 0.000 1.134 36 F CA -0.012 58.008 58.000 0.033 0.000 1.227 36 F CB 0.653 39.625 39.000 -0.047 0.000 1.194 36 F HN -0.043 nan 8.300 nan 0.000 0.571 37 D N 1.059 121.682 120.400 0.372 0.000 2.183 37 D HA -0.101 4.539 4.640 0.000 0.000 0.203 37 D C 0.049 176.677 176.300 0.546 0.000 0.969 37 D CA 1.305 55.557 54.000 0.420 0.000 0.842 37 D CB 0.145 41.226 40.800 0.469 0.000 0.957 37 D HN 0.463 nan 8.370 nan 0.000 0.484 38 W N 0.262 121.730 121.300 0.280 0.000 3.083 38 W HA 0.615 5.275 4.660 0.000 0.000 0.333 38 W C -2.012 174.537 176.519 0.050 0.000 1.217 38 W CA -1.040 56.392 57.345 0.144 0.000 1.170 38 W CB 0.532 30.056 29.460 0.106 0.000 1.437 38 W HN -0.370 nan 8.180 nan 0.000 0.557 39 L N 3.916 125.165 121.223 0.043 0.000 2.409 39 L HA 0.404 4.744 4.340 0.000 0.000 0.272 39 L C -0.488 176.278 176.870 -0.174 0.000 0.980 39 L CA -1.039 53.687 54.840 -0.191 0.000 0.826 39 L CB 2.189 44.170 42.059 -0.131 0.000 1.268 39 L HN 0.333 nan 8.230 nan 0.000 0.407 40 L N 5.343 126.340 121.223 -0.378 0.000 2.255 40 L HA 0.488 4.828 4.340 0.000 0.000 0.289 40 L C -0.356 176.200 176.870 -0.523 0.000 1.046 40 L CA -0.209 54.329 54.840 -0.503 0.000 0.816 40 L CB 1.117 42.547 42.059 -1.048 0.000 1.197 40 L HN 0.570 nan 8.230 nan 0.000 0.427 41 I N 4.854 125.216 120.570 -0.347 0.000 2.322 41 I HA 0.083 4.254 4.170 0.000 0.000 0.292 41 I C 0.136 176.092 176.117 -0.269 0.000 1.060 41 I CA -0.128 61.019 61.300 -0.256 0.000 1.309 41 I CB 0.765 38.672 38.000 -0.155 0.000 1.415 41 I HN 0.483 nan 8.210 nan 0.000 0.492 42 D N 5.725 125.978 120.400 -0.245 0.000 2.380 42 D HA 0.206 4.846 4.640 0.000 0.000 0.230 42 D C 0.941 177.217 176.300 -0.039 0.000 1.154 42 D CA -0.189 53.719 54.000 -0.153 0.000 0.859 42 D CB 1.566 42.355 40.800 -0.018 0.000 1.045 42 D HN 0.677 nan 8.370 nan 0.000 0.495 43 G N 3.049 111.824 108.800 -0.043 0.000 3.088 43 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 43 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 43 G C 0.975 175.875 174.900 0.000 0.000 1.159 43 G CA -0.162 44.928 45.100 -0.017 0.000 0.760 43 G HN 0.522 nan 8.290 nan 0.000 0.550 44 E N -0.518 119.689 120.200 0.011 0.000 2.132 44 E HA 0.022 4.372 4.350 0.000 0.000 0.193 44 E C 1.077 177.558 176.600 -0.199 0.000 0.951 44 E CA 0.101 56.464 56.400 -0.062 0.000 0.843 44 E CB 0.239 29.926 29.700 -0.021 0.000 0.807 44 E HN 0.393 nan 8.360 nan 0.000 0.467 45 H N -1.050 118.095 119.070 0.125 0.000 2.893 45 H HA 0.421 4.977 4.556 0.000 0.000 0.270 45 H C -0.401 174.989 175.328 0.104 0.000 1.095 45 H CA 0.380 56.499 56.048 0.120 0.000 1.186 45 H CB 1.330 31.181 29.762 0.148 0.000 1.562 45 H HN 0.053 nan 8.280 nan 0.000 0.536 46 A N 1.859 124.776 122.820 0.162 0.000 2.380 46 A HA 0.475 4.795 4.320 0.000 0.000 0.315 46 A C -2.285 175.336 177.584 0.062 0.000 1.101 46 A CA -1.667 50.437 52.037 0.112 0.000 0.771 46 A CB 1.303 20.365 19.000 0.103 0.000 1.287 46 A HN -0.115 nan 8.150 nan 0.000 0.436 47 P HA 0.094 nan 4.420 nan 0.000 0.231 47 P C -0.766 176.549 177.300 0.025 0.000 1.756 47 P CA 0.105 63.226 63.100 0.034 0.000 0.990 47 P CB -0.403 31.317 31.700 0.033 0.000 1.973 48 N N 2.339 121.050 118.700 0.019 0.000 2.472 48 N HA 0.266 5.006 4.740 0.000 0.000 0.289 48 N C 0.381 175.895 175.510 0.007 0.000 1.156 48 N CA -0.145 52.910 53.050 0.008 0.000 0.940 48 N CB 1.436 39.919 38.487 -0.007 0.000 1.200 48 N HN 0.311 nan 8.380 nan 0.000 0.511 49 N N -2.226 116.476 118.700 0.004 0.000 3.387 49 N HA 0.209 4.949 4.740 0.000 0.000 0.322 49 N C 0.481 175.990 175.510 -0.002 0.000 1.588 49 N CA -0.657 52.396 53.050 0.004 0.000 0.778 49 N CB 0.052 38.546 38.487 0.012 0.000 1.883 49 N HN 0.041 nan 8.380 nan 0.000 0.628 50 V N -0.077 119.836 119.914 -0.002 0.000 2.407 50 V HA -0.167 3.953 4.120 0.000 0.000 0.248 50 V C 2.383 178.479 176.094 0.003 0.000 1.055 50 V CA 1.792 64.088 62.300 -0.007 0.000 1.049 50 V CB -0.697 31.122 31.823 -0.006 0.000 0.662 50 V HN 0.645 nan 8.190 nan 0.000 0.455 51 Q N 0.259 120.066 119.800 0.011 0.000 2.123 51 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 51 Q C 2.511 178.522 176.000 0.019 0.000 0.966 51 Q CA 2.278 58.093 55.803 0.019 0.000 0.845 51 Q CB -0.320 28.431 28.738 0.022 0.000 0.907 51 Q HN 0.828 nan 8.270 nan 0.000 0.439 52 T N -2.627 111.934 114.554 0.013 0.000 2.985 52 T HA -0.004 4.346 4.350 0.000 0.000 0.266 52 T C 1.989 176.692 174.700 0.004 0.000 1.076 52 T CA 0.996 63.104 62.100 0.012 0.000 1.135 52 T CB -0.395 68.480 68.868 0.011 0.000 0.890 52 T HN -0.004 nan 8.240 nan 0.000 0.480 53 V N 1.827 121.737 119.914 -0.007 0.000 2.295 53 V HA -0.092 4.028 4.120 0.000 0.000 0.246 53 V C 2.585 178.675 176.094 -0.005 0.000 1.049 53 V CA 1.779 64.067 62.300 -0.020 0.000 1.024 53 V CB -0.952 30.850 31.823 -0.035 0.000 0.648 53 V HN 0.474 nan 8.190 nan 0.000 0.447 54 L N 1.161 122.389 121.223 0.008 0.000 1.990 54 L HA -0.226 4.114 4.340 0.000 0.000 0.213 54 L C 2.690 179.585 176.870 0.042 0.000 1.072 54 L CA 3.092 57.948 54.840 0.027 0.000 0.755 54 L CB -1.283 40.801 42.059 0.042 0.000 0.889 54 L HN 0.607 nan 8.230 nan 0.000 0.432 55 T N -3.654 110.925 114.554 0.041 0.000 2.867 55 T HA -0.180 4.170 4.350 0.000 0.000 0.268 55 T C 1.788 176.516 174.700 0.047 0.000 1.057 55 T CA 1.384 63.514 62.100 0.051 0.000 1.136 55 T CB -0.495 68.402 68.868 0.049 0.000 0.874 55 T HN 0.590 nan 8.240 nan 0.000 0.466 56 Q N 0.670 120.486 119.800 0.027 0.000 2.119 56 Q HA 0.134 4.474 4.340 0.000 0.000 0.201 56 Q C 2.421 178.432 176.000 0.019 0.000 0.972 56 Q CA 1.181 56.993 55.803 0.014 0.000 0.847 56 Q CB -0.449 28.281 28.738 -0.014 0.000 0.903 56 Q HN 0.513 nan 8.270 nan 0.000 0.433 57 L N 0.471 121.706 121.223 0.020 0.000 2.046 57 L HA -0.251 4.089 4.340 0.000 0.000 0.208 57 L C 2.457 179.368 176.870 0.068 0.000 1.077 57 L CA 1.351 56.210 54.840 0.032 0.000 0.747 57 L CB -0.496 41.574 42.059 0.018 0.000 0.896 57 L HN 0.287 nan 8.230 nan 0.000 0.432 58 Q N -0.174 119.673 119.800 0.078 0.000 2.084 58 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 58 Q C 2.483 178.550 176.000 0.112 0.000 0.978 58 Q CA 1.614 57.478 55.803 0.102 0.000 0.844 58 Q CB -0.294 28.505 28.738 0.102 0.000 0.898 58 Q HN 0.574 nan 8.270 nan 0.000 0.426 59 A N 0.858 123.737 122.820 0.099 0.000 1.902 59 A HA -0.173 4.147 4.320 0.000 0.000 0.217 59 A C 1.993 179.676 177.584 0.165 0.000 1.181 59 A CA 1.250 53.356 52.037 0.115 0.000 0.623 59 A CB -0.548 18.493 19.000 0.069 0.000 0.818 59 A HN 0.314 nan 8.150 nan 0.000 0.443 60 I N -0.551 120.093 120.570 0.123 0.000 2.617 60 I HA -0.145 4.025 4.170 0.000 0.000 0.256 60 I C 2.862 179.133 176.117 0.258 0.000 1.167 60 I CA 0.572 61.961 61.300 0.150 0.000 1.469 60 I CB -0.292 37.742 38.000 0.056 0.000 1.098 60 I HN 0.351 nan 8.210 nan 0.000 0.436 61 A N 2.268 125.201 122.820 0.188 0.000 1.915 61 A HA -0.205 4.115 4.320 0.000 0.000 0.220 61 A C 0.174 177.849 177.584 0.153 0.000 1.198 61 A CA 2.308 54.442 52.037 0.162 0.000 0.647 61 A CB -2.171 16.920 19.000 0.152 0.000 0.825 61 A HN 0.359 nan 8.150 nan 0.000 0.456 62 P HA 0.048 nan 4.420 nan 0.000 0.241 62 P C -0.307 176.911 177.300 -0.137 0.000 1.191 62 P CA 0.424 63.502 63.100 -0.038 0.000 0.771 62 P CB -0.118 31.487 31.700 -0.157 0.000 0.929 63 Y N 1.048 121.379 120.300 0.050 0.000 2.354 63 Y HA 0.230 4.780 4.550 -0.000 0.000 0.322 63 Y C -0.591 175.344 175.900 0.057 0.000 1.253 63 Y CA -2.133 55.996 58.100 0.049 0.000 1.272 63 Y CB -0.071 38.418 38.460 0.048 0.000 1.255 63 Y HN -0.186 nan 8.280 nan 0.000 0.500 64 P HA -0.060 nan 4.420 nan 0.000 0.223 64 P C -0.197 177.212 177.300 0.181 0.000 1.151 64 P CA 0.748 63.943 63.100 0.159 0.000 0.787 64 P CB 0.116 31.894 31.700 0.130 0.000 0.788 65 S N 1.394 117.220 115.700 0.209 0.000 2.549 65 S HA 0.111 4.581 4.470 0.000 0.000 0.286 65 S C 0.429 175.138 174.600 0.181 0.000 1.314 65 S CA -0.176 58.145 58.200 0.202 0.000 1.062 65 S CB 0.156 63.458 63.200 0.170 0.000 0.865 65 S HN 0.076 nan 8.310 nan 0.000 0.498 66 Q N 3.126 123.053 119.800 0.212 0.000 2.271 66 Q HA 0.406 4.746 4.340 0.000 0.000 0.258 66 Q C -2.451 173.600 176.000 0.084 0.000 0.936 66 Q CA -2.516 53.383 55.803 0.160 0.000 0.909 66 Q CB 1.232 30.104 28.738 0.223 0.000 1.253 66 Q HN 0.380 nan 8.270 nan 0.000 0.440 67 P HA 0.272 nan 4.420 nan 0.000 0.284 67 P C -0.685 176.519 177.300 -0.160 0.000 1.253 67 P CA -0.335 62.733 63.100 -0.052 0.000 0.800 67 P CB 1.212 32.887 31.700 -0.041 0.000 0.961 68 V N 3.449 123.256 119.914 -0.179 0.000 2.735 68 V HA 0.420 4.540 4.120 0.000 0.000 0.310 68 V C -0.034 175.924 176.094 -0.227 0.000 1.061 68 V CA -0.778 61.354 62.300 -0.280 0.000 0.913 68 V CB 2.518 34.123 31.823 -0.363 0.000 1.005 68 V HN 0.271 nan 8.190 nan 0.000 0.428 69 V N 3.892 123.671 119.914 -0.226 0.000 2.588 69 V HA 0.543 4.663 4.120 0.000 0.000 0.304 69 V C -0.165 175.812 176.094 -0.196 0.000 1.042 69 V CA -0.806 61.376 62.300 -0.197 0.000 0.877 69 V CB 1.913 33.648 31.823 -0.147 0.000 0.996 69 V HN 0.870 nan 8.190 nan 0.000 0.425 70 R N 6.953 127.334 120.500 -0.197 0.000 2.215 70 R HA 0.446 4.786 4.340 0.000 0.000 0.336 70 R C -2.496 173.752 176.300 -0.086 0.000 0.996 70 R CA -1.663 54.353 56.100 -0.141 0.000 0.847 70 R CB 1.496 31.717 30.300 -0.131 0.000 1.127 70 R HN 0.468 nan 8.270 nan 0.000 0.465 71 P HA -0.031 nan 4.420 nan 0.000 0.272 71 P C 0.109 177.410 177.300 0.001 0.000 1.240 71 P CA -0.063 63.000 63.100 -0.062 0.000 0.791 71 P CB 1.169 32.800 31.700 -0.115 0.000 0.978 72 S N 0.513 116.243 115.700 0.050 0.000 2.447 72 S HA -0.008 4.462 4.470 0.000 0.000 0.233 72 S C 0.621 175.396 174.600 0.290 0.000 1.006 72 S CA 0.365 58.647 58.200 0.137 0.000 0.957 72 S CB -0.774 62.528 63.200 0.170 0.000 0.773 72 S HN 0.726 nan 8.310 nan 0.000 0.507 73 W N -0.382 120.901 121.300 -0.028 0.000 2.881 73 W HA 0.463 5.123 4.660 -0.000 0.000 0.380 73 W C -1.582 174.929 176.519 -0.013 0.000 1.170 73 W CA -1.257 56.079 57.345 -0.014 0.000 1.171 73 W CB -0.088 29.365 29.460 -0.011 0.000 1.464 73 W HN -0.073 nan 8.180 nan 0.000 0.574 74 N N 2.396 121.100 118.700 0.008 0.000 2.744 74 N HA 0.065 4.805 4.740 0.000 0.000 0.290 74 N C -1.139 173.933 175.510 -0.730 0.000 1.206 74 N CA 0.542 53.459 53.050 -0.223 0.000 1.119 74 N CB -0.513 37.974 38.487 0.000 0.000 1.449 74 N HN 0.429 nan 8.380 nan 0.000 0.514 75 D N 2.370 122.125 120.400 -1.076 0.000 2.440 75 D HA 0.337 4.978 4.640 0.000 0.000 0.239 75 D C -1.808 174.128 176.300 -0.606 0.000 1.084 75 D CA -2.251 50.937 54.000 -1.354 0.000 0.843 75 D CB 1.776 41.527 40.800 -1.747 0.000 1.097 75 D HN 0.186 nan 8.370 nan 0.000 0.531 76 P HA -0.136 nan 4.420 nan 0.000 0.217 76 P C 1.534 178.724 177.300 -0.184 0.000 1.150 76 P CA 0.474 63.435 63.100 -0.232 0.000 0.832 76 P CB 0.444 32.053 31.700 -0.153 0.000 0.787 77 V N 0.527 120.337 119.914 -0.172 0.000 2.307 77 V HA -0.240 3.880 4.120 0.000 0.000 0.245 77 V C 2.963 178.987 176.094 -0.116 0.000 1.045 77 V CA 1.993 64.230 62.300 -0.106 0.000 1.024 77 V CB -1.385 30.404 31.823 -0.056 0.000 0.651 77 V HN 0.153 nan 8.190 nan 0.000 0.449 78 Q N -0.361 119.339 119.800 -0.166 0.000 2.084 78 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 78 Q C 2.243 178.155 176.000 -0.147 0.000 0.978 78 Q CA 1.942 57.658 55.803 -0.145 0.000 0.844 78 Q CB -0.172 28.456 28.738 -0.184 0.000 0.898 78 Q HN 0.646 nan 8.270 nan 0.000 0.426 79 I N 0.876 121.333 120.570 -0.188 0.000 2.226 79 I HA -0.318 3.852 4.170 0.000 0.000 0.245 79 I C 2.600 178.641 176.117 -0.127 0.000 1.100 79 I CA 1.451 62.654 61.300 -0.161 0.000 1.374 79 I CB -0.357 37.534 38.000 -0.181 0.000 1.057 79 I HN 0.236 nan 8.210 nan 0.000 0.413 80 K N 1.008 121.338 120.400 -0.116 0.000 2.044 80 K HA -0.276 4.044 4.320 0.000 0.000 0.210 80 K C 2.108 178.668 176.600 -0.067 0.000 1.049 80 K CA 1.840 58.075 56.287 -0.087 0.000 0.927 80 K CB -0.125 32.337 32.500 -0.063 0.000 0.713 80 K HN 0.384 nan 8.250 nan 0.000 0.443 81 Q N 0.375 120.138 119.800 -0.062 0.000 2.079 81 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 81 Q C 2.311 178.279 176.000 -0.052 0.000 0.974 81 Q CA 1.461 57.237 55.803 -0.045 0.000 0.840 81 Q CB -0.070 28.647 28.738 -0.035 0.000 0.898 81 Q HN 0.356 nan 8.270 nan 0.000 0.430 82 L N 0.351 121.533 121.223 -0.068 0.000 2.083 82 L HA -0.190 4.150 4.340 0.000 0.000 0.209 82 L C 2.283 179.108 176.870 -0.075 0.000 1.083 82 L CA 0.879 55.676 54.840 -0.071 0.000 0.752 82 L CB -0.418 41.589 42.059 -0.087 0.000 0.899 82 L HN 0.269 nan 8.230 nan 0.000 0.433 83 L N -0.602 120.571 121.223 -0.082 0.000 2.056 83 L HA -0.205 4.135 4.340 0.000 0.000 0.207 83 L C 2.145 178.977 176.870 -0.064 0.000 1.078 83 L CA 1.111 55.905 54.840 -0.077 0.000 0.749 83 L CB -0.689 41.311 42.059 -0.099 0.000 0.901 83 L HN 0.303 nan 8.230 nan 0.000 0.433 84 D N 0.023 120.385 120.400 -0.063 0.000 2.219 84 D HA -0.116 4.524 4.640 0.000 0.000 0.205 84 D C 2.075 178.301 176.300 -0.124 0.000 0.970 84 D CA 1.379 55.331 54.000 -0.080 0.000 0.851 84 D CB 0.068 40.839 40.800 -0.050 0.000 0.943 84 D HN 0.333 nan 8.370 nan 0.000 0.488 85 V N -2.965 116.897 119.914 -0.086 0.000 3.573 85 V HA 0.387 4.507 4.120 0.000 0.000 0.270 85 V C 1.382 177.421 176.094 -0.093 0.000 1.221 85 V CA 0.954 63.206 62.300 -0.080 0.000 1.163 85 V CB -0.047 31.759 31.823 -0.027 0.000 0.847 85 V HN 0.223 nan 8.190 nan 0.000 0.468 86 G N -0.691 108.050 108.800 -0.098 0.000 2.192 86 G HA2 -0.193 3.767 3.960 0.000 0.000 0.193 86 G HA3 -0.193 3.767 3.960 0.000 0.000 0.193 86 G C 0.124 174.993 174.900 -0.052 0.000 0.999 86 G CA -0.081 44.971 45.100 -0.079 0.000 0.659 86 G HN 0.598 nan 8.290 nan 0.000 0.503 87 T N 1.236 115.753 114.554 -0.062 0.000 2.867 87 T HA 0.362 4.712 4.350 0.000 0.000 0.297 87 T C 1.230 175.887 174.700 -0.072 0.000 0.989 87 T CA 0.771 62.827 62.100 -0.074 0.000 1.159 87 T CB 1.348 70.162 68.868 -0.091 0.000 0.928 87 T HN 0.427 nan 8.240 nan 0.000 0.538 88 Q N 1.023 120.778 119.800 -0.075 0.000 2.280 88 Q HA 0.116 4.456 4.340 0.000 0.000 0.244 88 Q C 0.086 176.027 176.000 -0.098 0.000 0.847 88 Q CA 0.308 56.069 55.803 -0.069 0.000 0.945 88 Q CB 0.946 29.662 28.738 -0.037 0.000 1.115 88 Q HN 0.528 nan 8.270 nan 0.000 0.513 89 T N 1.239 115.708 114.554 -0.142 0.000 2.809 89 T HA 0.515 4.865 4.350 0.000 0.000 0.284 89 T C -0.818 173.742 174.700 -0.233 0.000 0.992 89 T CA -0.341 61.634 62.100 -0.208 0.000 0.957 89 T CB 1.283 69.945 68.868 -0.343 0.000 0.942 89 T HN 0.027 nan 8.240 nan 0.000 0.439 90 L N 3.513 124.613 121.223 -0.205 0.000 2.346 90 L HA 0.612 4.952 4.340 0.000 0.000 0.276 90 L C -1.028 175.730 176.870 -0.186 0.000 1.006 90 L CA -1.227 53.503 54.840 -0.183 0.000 0.817 90 L CB 1.981 43.954 42.059 -0.143 0.000 1.272 90 L HN 0.417 nan 8.230 nan 0.000 0.421 91 L N 4.932 126.047 121.223 -0.180 0.000 2.295 91 L HA 0.438 4.778 4.340 0.000 0.000 0.281 91 L C -0.753 176.066 176.870 -0.086 0.000 1.018 91 L CA -0.235 54.516 54.840 -0.148 0.000 0.841 91 L CB 1.454 43.384 42.059 -0.215 0.000 1.218 91 L HN 0.215 nan 8.230 nan 0.000 0.424 92 V N 8.089 127.982 119.914 -0.034 0.000 2.364 92 V HA 0.459 4.579 4.120 0.000 0.000 0.272 92 V C -1.902 174.226 176.094 0.057 0.000 1.036 92 V CA -1.352 60.945 62.300 -0.005 0.000 0.880 92 V CB 0.986 32.799 31.823 -0.017 0.000 0.991 92 V HN 0.665 nan 8.190 nan 0.000 0.460 93 P HA 0.211 nan 4.420 nan 0.000 0.274 93 P C 0.203 177.591 177.300 0.146 0.000 1.237 93 P CA -0.214 62.967 63.100 0.135 0.000 0.793 93 P CB 0.634 32.425 31.700 0.152 0.000 0.977 94 M N -1.864 117.830 119.600 0.155 0.000 2.302 94 M HA -0.135 4.345 4.480 0.000 0.000 0.200 94 M C -0.840 175.533 176.300 0.123 0.000 0.366 94 M CA 0.486 55.869 55.300 0.138 0.000 0.440 94 M CB -2.710 29.972 32.600 0.137 0.000 1.475 94 M HN 0.069 nan 8.290 nan 0.000 0.905 95 V N 1.807 121.790 119.914 0.115 0.000 2.405 95 V HA 0.054 4.174 4.120 0.000 0.000 0.264 95 V C 1.586 177.729 176.094 0.083 0.000 1.048 95 V CA 0.031 62.388 62.300 0.094 0.000 0.966 95 V CB 1.419 33.292 31.823 0.085 0.000 1.015 95 V HN 0.450 nan 8.190 nan 0.000 0.477 96 Q N 3.361 123.205 119.800 0.073 0.000 2.376 96 Q HA 0.131 4.471 4.340 0.000 0.000 0.206 96 Q C 0.303 176.333 176.000 0.049 0.000 0.921 96 Q CA 0.478 56.317 55.803 0.061 0.000 0.911 96 Q CB 0.558 29.331 28.738 0.058 0.000 1.032 96 Q HN 1.018 nan 8.270 nan 0.000 0.510 97 N N -2.871 115.857 118.700 0.047 0.000 3.116 97 N HA 0.326 5.066 4.740 0.000 0.000 0.244 97 N C -0.066 175.465 175.510 0.035 0.000 1.485 97 N CA 0.055 53.128 53.050 0.038 0.000 0.884 97 N CB 0.081 38.588 38.487 0.033 0.000 1.415 97 N HN -0.181 nan 8.380 nan 0.000 0.524 98 A N -0.407 122.430 122.820 0.028 0.000 1.969 98 A HA -0.124 4.196 4.320 0.000 0.000 0.218 98 A C 1.184 178.780 177.584 0.021 0.000 1.169 98 A CA 1.797 53.848 52.037 0.023 0.000 0.635 98 A CB -0.908 18.103 19.000 0.019 0.000 0.810 98 A HN 0.713 nan 8.150 nan 0.000 0.445 99 D N 0.006 120.419 120.400 0.022 0.000 2.104 99 D HA -0.152 4.488 4.640 0.000 0.000 0.194 99 D C 1.933 178.246 176.300 0.022 0.000 0.994 99 D CA 1.602 55.614 54.000 0.020 0.000 0.830 99 D CB -0.418 40.396 40.800 0.023 0.000 0.959 99 D HN 0.648 nan 8.370 nan 0.000 0.452 100 E N 0.513 120.732 120.200 0.032 0.000 2.077 100 E HA -0.130 4.220 4.350 0.000 0.000 0.193 100 E C 2.105 178.720 176.600 0.024 0.000 0.989 100 E CA 0.964 57.387 56.400 0.037 0.000 0.800 100 E CB -0.063 29.671 29.700 0.057 0.000 0.746 100 E HN 0.198 nan 8.360 nan 0.000 0.452 101 A N 1.520 124.355 122.820 0.026 0.000 1.877 101 A HA -0.220 4.100 4.320 0.000 0.000 0.216 101 A C 2.111 179.696 177.584 0.002 0.000 1.186 101 A CA 1.569 53.617 52.037 0.019 0.000 0.620 101 A CB -0.467 18.549 19.000 0.026 0.000 0.822 101 A HN 0.068 nan 8.150 nan 0.000 0.443 102 R N -0.232 120.269 120.500 0.002 0.000 2.091 102 R HA -0.180 4.160 4.340 0.000 0.000 0.238 102 R C 2.091 178.381 176.300 -0.017 0.000 1.136 102 R CA 1.871 57.967 56.100 -0.007 0.000 0.959 102 R CB -0.264 30.035 30.300 -0.002 0.000 0.856 102 R HN 0.714 nan 8.270 nan 0.000 0.437 103 E N -0.297 119.895 120.200 -0.014 0.000 2.085 103 E HA -0.209 4.141 4.350 0.000 0.000 0.194 103 E C 1.948 178.517 176.600 -0.051 0.000 0.994 103 E CA 1.289 57.673 56.400 -0.027 0.000 0.801 103 E CB -0.149 29.540 29.700 -0.017 0.000 0.743 103 E HN 0.443 nan 8.360 nan 0.000 0.453 104 A N 0.897 123.690 122.820 -0.046 0.000 1.883 104 A HA -0.176 4.144 4.320 0.000 0.000 0.217 104 A C 2.532 180.074 177.584 -0.070 0.000 1.186 104 A CA 1.430 53.428 52.037 -0.065 0.000 0.624 104 A CB -0.802 18.172 19.000 -0.043 0.000 0.822 104 A HN 0.131 nan 8.150 nan 0.000 0.444 105 V N 0.054 119.936 119.914 -0.053 0.000 2.295 105 V HA -0.285 3.835 4.120 0.000 0.000 0.246 105 V C 2.633 178.686 176.094 -0.069 0.000 1.049 105 V CA 2.336 64.602 62.300 -0.058 0.000 1.024 105 V CB -0.849 30.950 31.823 -0.040 0.000 0.648 105 V HN 0.532 nan 8.190 nan 0.000 0.447 106 R N 0.132 120.596 120.500 -0.059 0.000 2.148 106 R HA -0.045 4.295 4.340 0.000 0.000 0.227 106 R C 2.355 178.607 176.300 -0.080 0.000 1.103 106 R CA 1.212 57.276 56.100 -0.059 0.000 0.983 106 R CB -0.542 29.734 30.300 -0.040 0.000 0.874 106 R HN 0.533 nan 8.270 nan 0.000 0.451 107 A N 0.882 123.647 122.820 -0.092 0.000 2.070 107 A HA -0.149 4.171 4.320 0.000 0.000 0.220 107 A C 2.107 179.606 177.584 -0.142 0.000 1.159 107 A CA 1.879 53.848 52.037 -0.114 0.000 0.656 107 A CB -0.573 18.349 19.000 -0.130 0.000 0.800 107 A HN 0.469 nan 8.150 nan 0.000 0.453 108 T N -3.430 111.036 114.554 -0.146 0.000 3.081 108 T HA 0.281 4.631 4.350 0.000 0.000 0.250 108 T C 0.713 175.265 174.700 -0.247 0.000 1.100 108 T CA -0.190 61.800 62.100 -0.183 0.000 1.038 108 T CB -0.032 68.746 68.868 -0.149 0.000 0.962 108 T HN 0.374 nan 8.240 nan 0.000 0.516 109 R N 0.319 120.692 120.500 -0.211 0.000 2.562 109 R HA 0.532 4.872 4.340 0.000 0.000 0.298 109 R C -1.290 174.911 176.300 -0.165 0.000 0.961 109 R CA -0.857 55.120 56.100 -0.205 0.000 0.881 109 R CB 1.099 31.338 30.300 -0.103 0.000 1.159 109 R HN 0.177 nan 8.270 nan 0.000 0.450 110 Y N 2.345 122.614 120.300 -0.052 0.000 2.480 110 Y HA 0.107 4.657 4.550 0.000 0.000 0.338 110 Y C -1.694 174.184 175.900 -0.037 0.000 1.220 110 Y CA -1.838 56.237 58.100 -0.042 0.000 1.430 110 Y CB -0.051 38.379 38.460 -0.049 0.000 1.311 110 Y HN 0.386 nan 8.280 nan 0.000 0.575 111 P HA -0.065 nan 4.420 nan 0.000 0.266 111 P C -1.740 175.592 177.300 0.054 0.000 1.193 111 P CA -0.576 62.566 63.100 0.071 0.000 0.770 111 P CB 0.244 31.976 31.700 0.053 0.000 0.836 112 P HA 0.045 nan 4.420 nan 0.000 0.245 112 P C 0.747 178.054 177.300 0.012 0.000 1.206 112 P CA 0.561 63.671 63.100 0.017 0.000 0.781 112 P CB 0.007 31.711 31.700 0.007 0.000 0.994 113 A N -0.338 122.490 122.820 0.014 0.000 2.167 113 A HA 0.433 4.753 4.320 0.000 0.000 0.214 113 A C 1.234 178.811 177.584 -0.012 0.000 1.151 113 A CA 1.139 53.175 52.037 -0.002 0.000 0.735 113 A CB -0.563 18.432 19.000 -0.008 0.000 0.802 113 A HN 0.390 nan 8.150 nan 0.000 0.467 114 G N -1.246 107.551 108.800 -0.005 0.000 2.570 114 G HA2 0.416 4.376 3.960 0.000 0.000 0.310 114 G HA3 0.416 4.376 3.960 0.000 0.000 0.310 114 G C -0.136 174.761 174.900 -0.005 0.000 1.266 114 G CA -0.022 45.066 45.100 -0.021 0.000 0.825 114 G HN 0.570 nan 8.290 nan 0.000 0.483 115 I N -1.699 118.859 120.570 -0.021 0.000 3.936 115 I HA 0.515 4.685 4.170 0.000 0.000 0.330 115 I C 0.726 176.840 176.117 -0.004 0.000 1.509 115 I CA -0.499 60.798 61.300 -0.005 0.000 1.126 115 I CB 0.545 38.536 38.000 -0.015 0.000 1.115 115 I HN 0.233 nan 8.210 nan 0.000 0.424 116 R N 2.450 122.931 120.500 -0.032 0.000 2.502 116 R HA 0.277 4.617 4.340 0.000 0.000 0.292 116 R C 0.524 176.889 176.300 0.107 0.000 0.998 116 R CA 0.335 56.396 56.100 -0.066 0.000 1.056 116 R CB 0.436 30.528 30.300 -0.346 0.000 0.939 116 R HN 0.495 nan 8.270 nan 0.000 0.411 117 G N 2.616 111.466 108.800 0.084 0.000 2.432 117 G HA2 0.301 4.261 3.960 0.000 0.000 0.257 117 G HA3 0.301 4.261 3.960 0.000 0.000 0.257 117 G C -0.628 174.411 174.900 0.231 0.000 1.238 117 G CA -0.656 44.519 45.100 0.125 0.000 0.838 117 G HN 0.470 nan 8.290 nan 0.000 0.547 118 V N 1.669 121.689 119.914 0.176 0.000 2.364 118 V HA 0.664 4.784 4.120 0.000 0.000 0.272 118 V C 0.821 176.959 176.094 0.072 0.000 1.036 118 V CA 0.242 62.622 62.300 0.134 0.000 0.880 118 V CB 1.239 33.034 31.823 -0.046 0.000 0.991 118 V HN 1.050 nan 8.190 nan 0.000 0.460 119 G N 2.141 110.992 108.800 0.085 0.000 4.677 119 G HA2 0.198 4.158 3.960 0.000 0.000 0.225 119 G HA3 0.198 4.158 3.960 0.000 0.000 0.225 119 G C 0.699 175.606 174.900 0.012 0.000 0.876 119 G CA 0.446 45.569 45.100 0.038 0.000 0.652 119 G HN 0.745 nan 8.290 nan 0.000 0.481 120 S N -0.369 115.331 115.700 0.000 0.000 2.461 120 S HA 0.144 4.614 4.470 0.000 0.000 0.228 120 S C 2.489 177.022 174.600 -0.111 0.000 1.005 120 S CA 1.361 59.517 58.200 -0.072 0.000 0.942 120 S CB 0.184 63.376 63.200 -0.013 0.000 0.776 120 S HN 0.808 nan 8.310 nan 0.000 0.514 121 A N 1.537 124.338 122.820 -0.033 0.000 1.972 121 A HA 0.162 4.482 4.320 0.000 0.000 0.219 121 A C 2.067 179.709 177.584 0.097 0.000 1.169 121 A CA 1.069 53.118 52.037 0.020 0.000 0.635 121 A CB -0.531 18.488 19.000 0.033 0.000 0.810 121 A HN 0.504 nan 8.150 nan 0.000 0.446 122 L N -1.331 119.930 121.223 0.062 0.000 2.509 122 L HA 0.288 4.628 4.340 0.000 0.000 0.222 122 L C 1.166 178.078 176.870 0.070 0.000 1.123 122 L CA 0.743 55.668 54.840 0.141 0.000 0.856 122 L CB -1.163 40.944 42.059 0.080 0.000 0.985 122 L HN 0.360 nan 8.230 nan 0.000 0.456 123 A N -0.761 121.913 122.820 -0.243 0.000 2.305 123 A HA 0.363 4.683 4.320 0.000 0.000 0.322 123 A C 1.401 178.335 177.584 -1.083 0.000 1.187 123 A CA -0.526 51.243 52.037 -0.447 0.000 0.825 123 A CB 0.669 19.478 19.000 -0.319 0.000 1.164 123 A HN 0.224 nan 8.150 nan 0.000 0.498 124 R N 2.098 121.982 120.500 -1.027 0.000 2.127 124 R HA -0.173 4.167 4.340 0.000 0.000 0.238 124 R C 1.952 177.803 176.300 -0.748 0.000 1.134 124 R CA 1.851 57.191 56.100 -1.266 0.000 0.975 124 R CB -0.304 29.664 30.300 -0.553 0.000 0.865 124 R HN 0.862 nan 8.270 nan 0.000 0.447 125 A N 0.493 122.998 122.820 -0.525 0.000 1.927 125 A HA -0.230 4.090 4.320 0.000 0.000 0.220 125 A C 2.030 179.211 177.584 -0.672 0.000 1.185 125 A CA 2.245 54.035 52.037 -0.412 0.000 0.639 125 A CB -0.635 18.207 19.000 -0.264 0.000 0.820 125 A HN 0.591 nan 8.150 nan 0.000 0.451 126 S N -2.359 112.759 115.700 -0.970 0.000 2.577 126 S HA 0.206 4.676 4.470 0.000 0.000 0.219 126 S C 0.451 174.770 174.600 -0.469 0.000 0.962 126 S CA 0.083 57.696 58.200 -0.977 0.000 0.921 126 S CB 0.050 62.651 63.200 -0.999 0.000 0.789 126 S HN 0.417 nan 8.310 nan 0.000 0.497 127 R N 1.099 121.311 120.500 -0.480 0.000 3.333 127 R HA -0.159 4.181 4.340 0.000 0.000 0.256 127 R C -0.622 175.669 176.300 -0.014 0.000 1.010 127 R CA 0.833 56.782 56.100 -0.252 0.000 0.680 127 R CB -3.033 27.411 30.300 0.241 0.000 1.102 127 R HN 0.805 nan 8.270 nan 0.000 0.440 128 W N -1.131 120.101 121.300 -0.113 0.000 5.963 128 W HA -0.308 4.352 4.660 0.000 0.000 0.400 128 W C 0.604 177.043 176.519 -0.132 0.000 1.530 128 W CA 0.714 57.997 57.345 -0.104 0.000 1.004 128 W CB -2.217 27.208 29.460 -0.059 0.000 2.706 128 W HN 0.589 nan 8.180 nan 0.000 1.495 129 N N -1.620 117.022 118.700 -0.097 0.000 2.850 129 N HA -0.205 4.535 4.740 0.000 0.000 0.249 129 N C 1.087 176.509 175.510 -0.146 0.000 1.060 129 N CA 1.742 54.733 53.050 -0.100 0.000 0.825 129 N CB -1.086 37.377 38.487 -0.039 0.000 1.132 129 N HN 0.363 nan 8.380 nan 0.000 0.564 130 R N 0.283 120.624 120.500 -0.265 0.000 2.173 130 R HA 0.314 4.654 4.340 0.000 0.000 0.208 130 R C 0.690 176.655 176.300 -0.558 0.000 1.035 130 R CA 0.405 56.162 56.100 -0.571 0.000 1.004 130 R CB 0.308 29.883 30.300 -1.209 0.000 0.917 130 R HN 0.374 nan 8.270 nan 0.000 0.462 131 I N 3.318 123.714 120.570 -0.290 0.000 2.505 131 I HA 0.088 4.258 4.170 0.000 0.000 0.287 131 I C -2.043 174.083 176.117 0.014 0.000 1.104 131 I CA -1.895 59.382 61.300 -0.039 0.000 1.387 131 I CB 0.714 38.780 38.000 0.110 0.000 1.404 131 I HN -0.139 nan 8.210 nan 0.000 0.528 132 P HA 0.110 nan 4.420 nan 0.000 0.275 132 P C -0.493 176.836 177.300 0.049 0.000 1.227 132 P CA 0.017 63.132 63.100 0.025 0.000 0.781 132 P CB 0.431 32.146 31.700 0.026 0.000 0.906 133 D N -0.067 120.355 120.400 0.037 0.000 2.870 133 D HA -0.262 4.378 4.640 0.000 0.000 0.228 133 D C 0.625 176.941 176.300 0.027 0.000 1.147 133 D CA 0.715 54.727 54.000 0.020 0.000 0.757 133 D CB -1.754 39.047 40.800 0.002 0.000 1.091 133 D HN 0.519 nan 8.370 nan 0.000 0.429 134 Y N 0.784 121.066 120.300 -0.029 0.000 2.114 134 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 134 Y C 2.253 178.161 175.900 0.013 0.000 1.165 134 Y CA 2.024 60.117 58.100 -0.010 0.000 1.148 134 Y CB -0.392 38.054 38.460 -0.024 0.000 0.972 134 Y HN 0.249 nan 8.280 nan 0.000 0.504 135 L N -0.325 120.862 121.223 -0.061 0.000 2.127 135 L HA -0.269 4.071 4.340 0.000 0.000 0.211 135 L C 2.175 178.946 176.870 -0.165 0.000 1.089 135 L CA 1.611 56.328 54.840 -0.204 0.000 0.757 135 L CB -0.491 41.423 42.059 -0.242 0.000 0.899 135 L HN 0.275 nan 8.230 nan 0.000 0.434 136 Q N -0.593 119.134 119.800 -0.121 0.000 2.354 136 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 136 Q C 1.854 177.798 176.000 -0.093 0.000 0.933 136 Q CA 0.841 56.594 55.803 -0.083 0.000 0.901 136 Q CB 0.212 28.916 28.738 -0.057 0.000 1.007 136 Q HN 0.353 nan 8.270 nan 0.000 0.495 137 K N -0.652 119.660 120.400 -0.147 0.000 2.352 137 K HA 0.257 4.577 4.320 0.000 0.000 0.194 137 K C 1.769 178.247 176.600 -0.204 0.000 1.038 137 K CA 0.530 56.732 56.287 -0.143 0.000 1.023 137 K CB 0.339 32.774 32.500 -0.109 0.000 0.840 137 K HN 0.094 nan 8.250 nan 0.000 0.519 138 A N 2.096 124.705 122.820 -0.351 0.000 1.902 138 A HA -0.198 4.122 4.320 0.000 0.000 0.217 138 A C 1.724 179.184 177.584 -0.208 0.000 1.181 138 A CA 1.618 53.411 52.037 -0.406 0.000 0.623 138 A CB -0.460 18.149 19.000 -0.652 0.000 0.818 138 A HN 0.183 nan 8.150 nan 0.000 0.443 139 N N 0.753 119.369 118.700 -0.140 0.000 2.104 139 N HA -0.134 4.606 4.740 0.000 0.000 0.190 139 N C 0.997 176.449 175.510 -0.096 0.000 1.024 139 N CA 1.626 54.606 53.050 -0.117 0.000 0.853 139 N CB -0.465 37.983 38.487 -0.064 0.000 1.008 139 N HN 0.431 nan 8.380 nan 0.000 0.424 140 D N 0.272 120.623 120.400 -0.082 0.000 2.312 140 D HA -0.053 4.587 4.640 0.000 0.000 0.211 140 D C 1.235 177.498 176.300 -0.062 0.000 0.964 140 D CA 0.634 54.595 54.000 -0.064 0.000 0.877 140 D CB 0.031 40.798 40.800 -0.053 0.000 0.924 140 D HN 0.262 nan 8.370 nan 0.000 0.515 141 Q N -0.535 119.222 119.800 -0.072 0.000 2.319 141 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 141 Q C 0.387 176.354 176.000 -0.056 0.000 0.896 141 Q CA 0.059 55.829 55.803 -0.054 0.000 0.942 141 Q CB 0.398 29.110 28.738 -0.043 0.000 1.083 141 Q HN 0.263 nan 8.270 nan 0.000 0.510 142 M N 0.254 119.807 119.600 -0.078 0.000 2.217 142 M HA 0.092 4.572 4.480 0.000 0.000 0.354 142 M C -0.022 176.234 176.300 -0.073 0.000 1.225 142 M CA -0.338 54.912 55.300 -0.085 0.000 1.137 142 M CB 0.632 33.165 32.600 -0.112 0.000 1.576 142 M HN -0.011 nan 8.290 nan 0.000 0.461 143 C N 5.173 124.429 119.300 -0.074 0.000 2.316 143 C HA 0.697 5.157 4.460 0.000 0.000 0.324 143 C C -0.498 174.432 174.990 -0.100 0.000 1.226 143 C CA -0.463 58.513 59.018 -0.069 0.000 1.450 143 C CB 0.090 27.818 27.740 -0.020 0.000 2.123 143 C HN 0.665 nan 8.230 nan 0.000 0.454 144 V N 7.959 127.820 119.914 -0.089 0.000 2.370 144 V HA 0.473 4.593 4.120 0.000 0.000 0.283 144 V C -0.140 175.912 176.094 -0.071 0.000 1.023 144 V CA -0.201 62.048 62.300 -0.085 0.000 0.857 144 V CB 1.345 33.129 31.823 -0.066 0.000 0.985 144 V HN 0.756 nan 8.190 nan 0.000 0.443 145 L N 6.365 127.540 121.223 -0.081 0.000 2.333 145 L HA 0.747 5.087 4.340 0.000 0.000 0.280 145 L C -0.341 176.566 176.870 0.062 0.000 1.004 145 L CA -0.919 53.911 54.840 -0.017 0.000 0.820 145 L CB 1.955 43.926 42.059 -0.146 0.000 1.247 145 L HN 0.553 nan 8.230 nan 0.000 0.416 146 V N 0.243 120.241 119.914 0.139 0.000 2.513 146 V HA 0.518 4.638 4.120 0.000 0.000 0.299 146 V C -0.417 175.813 176.094 0.227 0.000 1.035 146 V CA -0.657 61.725 62.300 0.136 0.000 0.889 146 V CB 1.645 33.526 31.823 0.096 0.000 0.988 146 V HN 0.815 nan 8.190 nan 0.000 0.440 147 Q N 4.337 124.268 119.800 0.218 0.000 2.274 147 Q HA 0.597 4.937 4.340 0.000 0.000 0.256 147 Q C -0.419 175.709 176.000 0.212 0.000 0.927 147 Q CA -0.465 55.520 55.803 0.305 0.000 0.939 147 Q CB 2.189 31.115 28.738 0.313 0.000 1.201 147 Q HN 0.934 nan 8.270 nan 0.000 0.426 148 I N -0.428 120.257 120.570 0.191 0.000 2.321 148 I HA 0.341 4.511 4.170 0.000 0.000 0.291 148 I C -0.050 176.130 176.117 0.106 0.000 0.998 148 I CA -0.229 61.142 61.300 0.118 0.000 1.227 148 I CB 0.939 38.984 38.000 0.075 0.000 1.368 148 I HN 0.644 nan 8.210 nan 0.000 0.466 149 E N 4.152 124.411 120.200 0.098 0.000 2.743 149 E HA 0.132 4.482 4.350 0.000 0.000 0.222 149 E C -0.176 176.466 176.600 0.070 0.000 0.959 149 E CA -0.037 56.420 56.400 0.096 0.000 1.198 149 E CB 1.233 31.012 29.700 0.131 0.000 1.100 149 E HN 0.892 nan 8.360 nan 0.000 0.518 150 T N -2.929 111.660 114.554 0.057 0.000 2.841 150 T HA 0.398 4.748 4.350 0.000 0.000 0.296 150 T C 0.613 175.334 174.700 0.036 0.000 1.166 150 T CA -0.809 61.318 62.100 0.046 0.000 1.007 150 T CB 2.275 71.170 68.868 0.045 0.000 1.253 150 T HN -0.172 nan 8.240 nan 0.000 0.511 151 R N 0.051 120.569 120.500 0.031 0.000 2.092 151 R HA -0.051 4.289 4.340 0.000 0.000 0.231 151 R C 2.225 178.539 176.300 0.024 0.000 1.119 151 R CA 1.607 57.722 56.100 0.025 0.000 0.970 151 R CB -0.363 29.950 30.300 0.022 0.000 0.864 151 R HN 0.805 nan 8.270 nan 0.000 0.440 152 E N 1.240 121.455 120.200 0.025 0.000 2.058 152 E HA -0.189 4.161 4.350 0.000 0.000 0.194 152 E C 1.834 178.452 176.600 0.029 0.000 0.997 152 E CA 1.856 58.271 56.400 0.025 0.000 0.801 152 E CB -0.224 29.492 29.700 0.026 0.000 0.746 152 E HN 0.303 nan 8.360 nan 0.000 0.450 153 A N 0.479 123.321 122.820 0.036 0.000 1.908 153 A HA -0.191 4.129 4.320 0.000 0.000 0.218 153 A C 2.215 179.819 177.584 0.033 0.000 1.181 153 A CA 2.101 54.163 52.037 0.041 0.000 0.627 153 A CB -0.541 18.492 19.000 0.055 0.000 0.818 153 A HN 0.319 nan 8.150 nan 0.000 0.445 154 M N -0.313 119.303 119.600 0.026 0.000 2.117 154 M HA -0.143 4.337 4.480 0.000 0.000 0.262 154 M C 2.113 178.423 176.300 0.015 0.000 1.065 154 M CA 2.060 57.370 55.300 0.017 0.000 1.114 154 M CB -1.170 31.437 32.600 0.012 0.000 1.361 154 M HN 0.600 nan 8.290 nan 0.000 0.408 155 K N 0.262 120.672 120.400 0.017 0.000 2.097 155 K HA -0.145 4.175 4.320 0.000 0.000 0.206 155 K C 1.234 177.844 176.600 0.016 0.000 1.049 155 K CA 1.236 57.532 56.287 0.015 0.000 0.933 155 K CB 0.043 32.552 32.500 0.015 0.000 0.717 155 K HN 0.264 nan 8.250 nan 0.000 0.442 156 N N 1.179 119.891 118.700 0.021 0.000 2.398 156 N HA -0.065 4.675 4.740 0.000 0.000 0.188 156 N C 1.336 176.860 175.510 0.023 0.000 1.122 156 N CA 0.130 53.193 53.050 0.022 0.000 0.866 156 N CB 0.103 38.605 38.487 0.026 0.000 0.970 156 N HN 0.146 nan 8.380 nan 0.000 0.462 157 L N 2.382 123.618 121.223 0.022 0.000 2.013 157 L HA -0.092 4.248 4.340 0.000 0.000 0.212 157 L C -0.910 175.971 176.870 0.019 0.000 1.073 157 L CA 2.230 57.083 54.840 0.022 0.000 0.753 157 L CB -1.404 40.665 42.059 0.016 0.000 0.890 157 L HN 0.036 nan 8.230 nan 0.000 0.432 158 P HA -0.191 nan 4.420 nan 0.000 0.216 158 P C 1.438 178.747 177.300 0.015 0.000 1.153 158 P CA 1.476 64.584 63.100 0.013 0.000 0.858 158 P CB -0.003 31.704 31.700 0.011 0.000 0.789 159 Q N -0.921 118.888 119.800 0.016 0.000 2.083 159 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 159 Q C 2.204 178.215 176.000 0.019 0.000 0.969 159 Q CA 1.106 56.918 55.803 0.016 0.000 0.838 159 Q CB -1.005 27.743 28.738 0.016 0.000 0.900 159 Q HN 0.252 nan 8.270 nan 0.000 0.436 160 I N 0.008 120.592 120.570 0.024 0.000 2.208 160 I HA -0.285 3.885 4.170 0.000 0.000 0.245 160 I C 1.744 177.878 176.117 0.028 0.000 1.097 160 I CA 1.092 62.410 61.300 0.029 0.000 1.363 160 I CB -0.244 37.779 38.000 0.039 0.000 1.051 160 I HN 0.189 nan 8.210 nan 0.000 0.413 161 L N 0.107 121.346 121.223 0.026 0.000 2.275 161 L HA -0.186 4.154 4.340 0.000 0.000 0.215 161 L C 1.524 178.404 176.870 0.017 0.000 1.119 161 L CA 0.832 55.686 54.840 0.024 0.000 0.790 161 L CB -0.546 41.526 42.059 0.022 0.000 0.919 161 L HN 0.254 nan 8.230 nan 0.000 0.443 162 D N -0.525 119.883 120.400 0.014 0.000 2.363 162 D HA 0.011 4.651 4.640 0.000 0.000 0.220 162 D C 0.573 176.877 176.300 0.008 0.000 0.994 162 D CA 0.397 54.403 54.000 0.010 0.000 0.890 162 D CB 0.222 41.028 40.800 0.009 0.000 0.906 162 D HN 0.033 nan 8.370 nan 0.000 0.530 163 V N 2.247 122.167 119.914 0.010 0.000 2.427 163 V HA -0.013 4.107 4.120 0.000 0.000 0.268 163 V C 0.802 176.897 176.094 0.002 0.000 1.046 163 V CA -0.544 61.760 62.300 0.006 0.000 0.970 163 V CB 1.225 33.053 31.823 0.009 0.000 1.001 163 V HN 0.004 nan 8.190 nan 0.000 0.476 164 E N 3.494 123.692 120.200 -0.003 0.000 2.415 164 E HA 0.228 4.578 4.350 0.000 0.000 0.263 164 E C 1.193 177.785 176.600 -0.014 0.000 0.995 164 E CA 1.139 57.534 56.400 -0.009 0.000 0.915 164 E CB 0.962 30.656 29.700 -0.010 0.000 0.951 164 E HN 0.996 nan 8.360 nan 0.000 0.449 165 G N 3.033 111.822 108.800 -0.018 0.000 2.213 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 165 G C 0.196 175.081 174.900 -0.025 0.000 0.991 165 G CA 0.092 45.176 45.100 -0.027 0.000 0.629 165 G HN 0.493 nan 8.290 nan 0.000 0.517 166 V N 2.398 122.305 119.914 -0.011 0.000 2.415 166 V HA 0.269 4.389 4.120 0.000 0.000 0.267 166 V C 0.910 177.006 176.094 0.003 0.000 1.042 166 V CA 0.615 62.916 62.300 0.002 0.000 1.000 166 V CB 1.286 33.122 31.823 0.021 0.000 1.015 166 V HN 0.300 nan 8.190 nan 0.000 0.478 167 D N 3.563 123.957 120.400 -0.010 0.000 2.301 167 D HA 0.182 4.822 4.640 0.000 0.000 0.206 167 D C 0.884 177.193 176.300 0.016 0.000 0.979 167 D CA 0.921 54.908 54.000 -0.020 0.000 0.874 167 D CB 1.015 41.778 40.800 -0.061 0.000 0.968 167 D HN 0.670 nan 8.370 nan 0.000 0.510 168 G N -0.344 108.492 108.800 0.061 0.000 2.690 168 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 168 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 168 G C -1.560 173.525 174.900 0.309 0.000 1.399 168 G CA -0.396 44.849 45.100 0.242 0.000 0.890 168 G HN -0.083 nan 8.290 nan 0.000 0.485 169 V N 1.010 121.143 119.914 0.366 0.000 2.483 169 V HA 0.550 4.670 4.120 0.000 0.000 0.297 169 V C -1.234 175.023 176.094 0.271 0.000 1.027 169 V CA -0.687 61.780 62.300 0.278 0.000 0.855 169 V CB 1.489 33.394 31.823 0.138 0.000 0.995 169 V HN 0.702 nan 8.190 nan 0.000 0.424 170 F N 5.986 126.036 119.950 0.167 0.000 2.427 170 F HA 0.718 5.245 4.527 0.000 0.000 0.346 170 F C -0.241 175.576 175.800 0.029 0.000 1.120 170 F CA -0.668 57.369 58.000 0.062 0.000 1.033 170 F CB 1.151 40.321 39.000 0.283 0.000 1.126 170 F HN 0.376 nan 8.300 nan 0.000 0.462 171 I N 5.394 125.675 120.570 -0.482 0.000 2.315 171 I HA 0.348 4.518 4.170 0.000 0.000 0.291 171 I C 0.625 176.470 176.117 -0.454 0.000 1.006 171 I CA -0.389 60.714 61.300 -0.328 0.000 1.265 171 I CB 1.304 39.104 38.000 -0.334 0.000 1.387 171 I HN 0.793 nan 8.210 nan 0.000 0.475 172 G N 6.835 115.621 108.800 -0.023 0.000 2.475 172 G HA2 0.379 4.339 3.960 0.000 0.000 0.322 172 G HA3 0.379 4.339 3.960 0.000 0.000 0.322 172 G C -2.069 172.825 174.900 -0.010 0.000 1.044 172 G CA -1.097 44.060 45.100 0.095 0.000 1.047 172 G HN 0.409 nan 8.290 nan 0.000 0.436 173 P HA -0.065 nan 4.420 nan 0.000 0.219 173 P C 2.013 179.303 177.300 -0.016 0.000 1.150 173 P CA 1.312 64.374 63.100 -0.064 0.000 0.814 173 P CB 0.499 32.150 31.700 -0.083 0.000 0.787 174 A N -0.095 122.715 122.820 -0.018 0.000 1.854 174 A HA -0.169 4.151 4.320 0.000 0.000 0.214 174 A C 2.110 179.705 177.584 0.017 0.000 1.192 174 A CA 1.721 53.751 52.037 -0.010 0.000 0.611 174 A CB -1.380 17.588 19.000 -0.053 0.000 0.832 174 A HN 0.042 nan 8.150 nan 0.000 0.442 175 D N -0.386 120.033 120.400 0.032 0.000 2.117 175 D HA -0.134 4.506 4.640 0.000 0.000 0.197 175 D C 1.879 178.212 176.300 0.055 0.000 0.987 175 D CA 1.327 55.361 54.000 0.056 0.000 0.829 175 D CB -0.269 40.587 40.800 0.094 0.000 0.961 175 D HN 0.303 nan 8.370 nan 0.000 0.460 176 L N 1.243 122.494 121.223 0.047 0.000 1.994 176 L HA -0.189 4.151 4.340 0.000 0.000 0.208 176 L C 2.451 179.361 176.870 0.066 0.000 1.071 176 L CA 2.083 56.950 54.840 0.044 0.000 0.745 176 L CB -0.931 41.138 42.059 0.018 0.000 0.892 176 L HN 0.017 nan 8.230 nan 0.000 0.431 177 S N -0.403 115.342 115.700 0.076 0.000 2.382 177 S HA -0.153 4.317 4.470 0.000 0.000 0.228 177 S C 2.139 176.822 174.600 0.139 0.000 1.027 177 S CA 0.910 59.197 58.200 0.146 0.000 0.991 177 S CB -1.173 62.113 63.200 0.143 0.000 0.823 177 S HN 0.538 nan 8.310 nan 0.000 0.469 178 A N 2.318 125.186 122.820 0.080 0.000 1.865 178 A HA -0.193 4.127 4.320 0.000 0.000 0.217 178 A C 1.993 179.591 177.584 0.024 0.000 1.191 178 A CA 2.041 54.105 52.037 0.045 0.000 0.623 178 A CB -1.376 17.646 19.000 0.036 0.000 0.826 178 A HN 0.571 nan 8.150 nan 0.000 0.444 179 D N -0.986 119.435 120.400 0.034 0.000 2.178 179 D HA -0.105 4.535 4.640 0.000 0.000 0.201 179 D C 1.818 178.123 176.300 0.008 0.000 0.980 179 D CA 1.296 55.309 54.000 0.021 0.000 0.842 179 D CB -0.164 40.656 40.800 0.032 0.000 0.948 179 D HN 0.476 nan 8.370 nan 0.000 0.472 180 M N -1.337 118.287 119.600 0.039 0.000 2.618 180 M HA 0.188 4.668 4.480 0.000 0.000 0.240 180 M C 1.176 177.381 176.300 -0.158 0.000 1.123 180 M CA 0.755 56.080 55.300 0.042 0.000 1.060 180 M CB 0.712 33.437 32.600 0.207 0.000 1.535 180 M HN 0.206 nan 8.290 nan 0.000 0.507 181 G N -0.095 108.586 108.800 -0.198 0.000 2.134 181 G HA2 -0.262 3.698 3.960 0.000 0.000 0.209 181 G HA3 -0.262 3.698 3.960 0.000 0.000 0.209 181 G C -0.103 174.449 174.900 -0.580 0.000 0.993 181 G CA -0.429 44.442 45.100 -0.382 0.000 0.669 181 G HN 0.542 nan 8.290 nan 0.000 0.519 182 Y N -0.264 119.972 120.300 -0.108 0.000 2.696 182 Y HA 0.535 5.085 4.550 0.000 0.000 0.260 182 Y C 1.651 177.528 175.900 -0.038 0.000 1.165 182 Y CA -0.109 57.897 58.100 -0.158 0.000 1.189 182 Y CB 0.424 38.716 38.460 -0.281 0.000 1.180 182 Y HN 1.161 nan 8.280 nan 0.000 0.538 183 A N 0.193 123.041 122.820 0.048 0.000 2.748 183 A HA -0.092 4.228 4.320 0.000 0.000 0.297 183 A C 1.880 179.502 177.584 0.063 0.000 1.508 183 A CA 1.466 53.529 52.037 0.043 0.000 0.799 183 A CB -1.884 17.135 19.000 0.032 0.000 1.011 183 A HN 1.450 nan 8.150 nan 0.000 0.500 184 G N -1.719 107.127 108.800 0.076 0.000 2.199 184 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 184 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 184 G C -0.025 174.914 174.900 0.064 0.000 0.982 184 G CA 0.826 45.958 45.100 0.054 0.000 0.632 184 G HN 2.037 nan 8.290 nan 0.000 0.529 185 N N 1.371 120.144 118.700 0.121 0.000 2.437 185 N HA 0.493 5.233 4.740 0.000 0.000 0.243 185 N C -0.619 174.990 175.510 0.165 0.000 1.041 185 N CA -1.983 51.144 53.050 0.128 0.000 0.940 185 N CB 1.502 40.087 38.487 0.162 0.000 1.133 185 N HN 0.104 nan 8.380 nan 0.000 0.506 186 P HA -0.067 nan 4.420 nan 0.000 0.236 186 P C -0.391 176.906 177.300 -0.005 0.000 1.177 186 P CA 0.739 63.862 63.100 0.038 0.000 0.773 186 P CB 0.279 31.984 31.700 0.009 0.000 0.878 187 Q N 0.632 120.393 119.800 -0.066 0.000 3.159 187 Q HA 0.088 4.428 4.340 0.000 0.000 0.280 187 Q C -0.638 175.124 176.000 -0.398 0.000 1.403 187 Q CA 0.393 56.091 55.803 -0.176 0.000 0.957 187 Q CB -0.666 27.968 28.738 -0.174 0.000 1.729 187 Q HN 0.505 nan 8.270 nan 0.000 0.551 188 H N -1.208 117.748 119.070 -0.190 0.000 2.894 188 H HA 0.155 4.711 4.556 0.000 0.000 0.367 188 H C -1.879 173.302 175.328 -0.244 0.000 1.144 188 H CA -1.871 54.007 56.048 -0.284 0.000 1.180 188 H CB 1.909 31.284 29.762 -0.644 0.000 1.758 188 H HN 0.009 nan 8.280 nan 0.000 0.541 189 P HA -0.175 nan 4.420 nan 0.000 0.216 189 P C 0.719 177.983 177.300 -0.059 0.000 1.150 189 P CA 1.301 64.371 63.100 -0.050 0.000 0.843 189 P CB 0.469 32.154 31.700 -0.024 0.000 0.787 190 E N -0.952 119.187 120.200 -0.103 0.000 2.106 190 E HA -0.095 4.255 4.350 0.000 0.000 0.192 190 E C 1.986 178.546 176.600 -0.067 0.000 0.984 190 E CA 0.806 57.168 56.400 -0.065 0.000 0.806 190 E CB -1.013 28.679 29.700 -0.013 0.000 0.750 190 E HN 0.022 nan 8.360 nan 0.000 0.458 191 V N 1.011 120.841 119.914 -0.140 0.000 2.307 191 V HA -0.249 3.871 4.120 0.000 0.000 0.245 191 V C 2.200 178.266 176.094 -0.046 0.000 1.045 191 V CA 1.512 63.765 62.300 -0.078 0.000 1.024 191 V CB -0.515 31.253 31.823 -0.092 0.000 0.651 191 V HN 0.237 nan 8.190 nan 0.000 0.449 192 Q N 0.145 119.924 119.800 -0.036 0.000 2.096 192 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 192 Q C 2.448 178.452 176.000 0.006 0.000 0.982 192 Q CA 2.080 57.888 55.803 0.009 0.000 0.850 192 Q CB -0.846 27.904 28.738 0.020 0.000 0.901 192 Q HN 0.651 nan 8.270 nan 0.000 0.422 193 A N 1.017 123.832 122.820 -0.008 0.000 1.877 193 A HA -0.107 4.213 4.320 0.000 0.000 0.216 193 A C 2.343 179.919 177.584 -0.014 0.000 1.186 193 A CA 2.120 54.154 52.037 -0.005 0.000 0.620 193 A CB -0.772 18.225 19.000 -0.004 0.000 0.822 193 A HN 0.375 nan 8.150 nan 0.000 0.443 194 A N -0.217 122.591 122.820 -0.020 0.000 1.933 194 A HA -0.078 4.242 4.320 0.000 0.000 0.218 194 A C 2.134 179.683 177.584 -0.058 0.000 1.175 194 A CA 1.526 53.547 52.037 -0.026 0.000 0.628 194 A CB -0.599 18.392 19.000 -0.014 0.000 0.814 194 A HN 0.508 nan 8.150 nan 0.000 0.444 195 I N -0.427 120.092 120.570 -0.085 0.000 2.142 195 I HA -0.261 3.909 4.170 0.000 0.000 0.240 195 I C 2.551 178.568 176.117 -0.167 0.000 1.078 195 I CA 1.700 62.896 61.300 -0.174 0.000 1.343 195 I CB -0.429 37.414 38.000 -0.261 0.000 1.046 195 I HN 0.426 nan 8.210 nan 0.000 0.405 196 E N 0.311 120.463 120.200 -0.079 0.000 2.106 196 E HA -0.249 4.101 4.350 0.000 0.000 0.192 196 E C 2.216 178.798 176.600 -0.030 0.000 0.984 196 E CA 0.991 57.375 56.400 -0.027 0.000 0.806 196 E CB -0.128 29.599 29.700 0.045 0.000 0.750 196 E HN 0.566 nan 8.360 nan 0.000 0.458 197 Q N 0.486 120.269 119.800 -0.028 0.000 2.084 197 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 197 Q C 2.243 178.224 176.000 -0.032 0.000 0.978 197 Q CA 1.486 57.276 55.803 -0.022 0.000 0.844 197 Q CB -0.194 28.535 28.738 -0.015 0.000 0.898 197 Q HN 0.231 nan 8.270 nan 0.000 0.426 198 A N 0.848 123.637 122.820 -0.052 0.000 1.877 198 A HA -0.186 4.134 4.320 0.000 0.000 0.216 198 A C 2.047 179.592 177.584 -0.066 0.000 1.186 198 A CA 1.200 53.203 52.037 -0.057 0.000 0.620 198 A CB -0.685 18.270 19.000 -0.075 0.000 0.822 198 A HN 0.320 nan 8.150 nan 0.000 0.443 199 I N -0.476 120.036 120.570 -0.096 0.000 2.163 199 I HA -0.253 3.917 4.170 0.000 0.000 0.243 199 I C 2.387 178.479 176.117 -0.041 0.000 1.085 199 I CA 1.300 62.546 61.300 -0.091 0.000 1.347 199 I CB -0.358 37.576 38.000 -0.109 0.000 1.044 199 I HN 0.171 nan 8.210 nan 0.000 0.408 200 V N 0.253 120.151 119.914 -0.026 0.000 2.261 200 V HA -0.330 3.790 4.120 0.000 0.000 0.246 200 V C 2.435 178.524 176.094 -0.007 0.000 1.047 200 V CA 1.921 64.215 62.300 -0.010 0.000 1.015 200 V CB -0.723 31.097 31.823 -0.004 0.000 0.642 200 V HN 0.461 nan 8.190 nan 0.000 0.446 201 Q N -0.666 119.128 119.800 -0.010 0.000 2.112 201 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 201 Q C 2.215 178.215 176.000 -0.000 0.000 0.987 201 Q CA 2.103 57.904 55.803 -0.004 0.000 0.858 201 Q CB -0.310 28.425 28.738 -0.005 0.000 0.905 201 Q HN 0.621 nan 8.270 nan 0.000 0.420 202 I N -0.052 120.515 120.570 -0.005 0.000 2.142 202 I HA -0.294 3.876 4.170 0.000 0.000 0.240 202 I C 2.508 178.633 176.117 0.013 0.000 1.078 202 I CA 1.098 62.402 61.300 0.007 0.000 1.343 202 I CB -0.190 37.812 38.000 0.003 0.000 1.046 202 I HN 0.058 nan 8.210 nan 0.000 0.405 203 R N 1.130 121.634 120.500 0.007 0.000 2.096 203 R HA -0.198 4.142 4.340 0.000 0.000 0.235 203 R C 2.112 178.418 176.300 0.010 0.000 1.127 203 R CA 1.575 57.682 56.100 0.011 0.000 0.968 203 R CB -0.458 29.847 30.300 0.009 0.000 0.861 203 R HN 0.428 nan 8.270 nan 0.000 0.440 204 E N -0.366 119.838 120.200 0.007 0.000 2.118 204 E HA -0.186 4.164 4.350 0.000 0.000 0.195 204 E C 1.307 177.911 176.600 0.007 0.000 0.992 204 E CA 1.636 58.039 56.400 0.006 0.000 0.804 204 E CB -0.126 29.577 29.700 0.004 0.000 0.741 204 E HN 0.460 nan 8.360 nan 0.000 0.458 205 S N -1.212 114.493 115.700 0.009 0.000 2.555 205 S HA 0.079 4.549 4.470 0.000 0.000 0.230 205 S C 1.561 176.167 174.600 0.009 0.000 0.978 205 S CA 0.773 58.979 58.200 0.010 0.000 0.934 205 S CB 0.177 63.385 63.200 0.013 0.000 0.766 205 S HN 0.556 nan 8.310 nan 0.000 0.533 206 G N 0.671 109.477 108.800 0.010 0.000 2.176 206 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 206 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 206 G C 0.058 174.965 174.900 0.012 0.000 0.979 206 G CA 0.284 45.388 45.100 0.008 0.000 0.641 206 G HN 0.542 nan 8.290 nan 0.000 0.530 207 K N 0.337 120.751 120.400 0.023 0.000 2.109 207 K HA 0.778 5.098 4.320 0.000 0.000 0.243 207 K C 0.380 177.018 176.600 0.064 0.000 1.006 207 K CA 0.007 56.318 56.287 0.039 0.000 0.917 207 K CB 1.224 33.754 32.500 0.050 0.000 1.081 207 K HN 0.707 nan 8.250 nan 0.000 0.468 208 A N 2.488 125.375 122.820 0.112 0.000 2.309 208 A HA 0.442 4.762 4.320 0.000 0.000 0.290 208 A C -2.290 175.443 177.584 0.249 0.000 1.206 208 A CA -1.475 50.675 52.037 0.188 0.000 0.850 208 A CB -0.039 19.105 19.000 0.240 0.000 1.118 208 A HN 0.268 nan 8.150 nan 0.000 0.523 209 P HA 0.492 nan 4.420 nan 0.000 0.284 209 P C 0.193 177.224 177.300 -0.447 0.000 1.253 209 P CA 0.028 63.075 63.100 -0.088 0.000 0.800 209 P CB 1.656 33.296 31.700 -0.099 0.000 0.961 210 G N 1.352 109.642 108.800 -0.851 0.000 2.642 210 G HA2 0.810 4.770 3.960 0.000 0.000 0.293 210 G HA3 0.810 4.770 3.960 0.000 0.000 0.293 210 G C -1.776 172.586 174.900 -0.897 0.000 1.341 210 G CA -0.696 43.553 45.100 -1.418 0.000 0.916 210 G HN 0.589 nan 8.290 nan 0.000 0.474 211 I N -0.657 119.498 120.570 -0.692 0.000 2.897 211 I HA 0.494 4.664 4.170 0.000 0.000 0.299 211 I C -2.086 173.930 176.117 -0.168 0.000 1.527 211 I CA -0.954 59.843 61.300 -0.838 0.000 0.979 211 I CB 2.296 39.955 38.000 -0.568 0.000 1.360 211 I HN 0.589 nan 8.210 nan 0.000 0.495 212 L N 7.155 128.288 121.223 -0.150 0.000 2.313 212 L HA 0.817 5.157 4.340 0.000 0.000 0.283 212 L C -1.606 175.234 176.870 -0.049 0.000 1.013 212 L CA -0.231 54.630 54.840 0.034 0.000 0.816 212 L CB 1.435 43.409 42.059 -0.141 0.000 1.236 212 L HN 0.520 nan 8.230 nan 0.000 0.419 213 I N 4.089 124.667 120.570 0.014 0.000 2.627 213 I HA 0.595 4.765 4.170 0.000 0.000 0.288 213 I C 0.370 176.489 176.117 0.003 0.000 1.202 213 I CA 0.160 61.478 61.300 0.031 0.000 1.050 213 I CB 2.252 40.352 38.000 0.167 0.000 1.264 213 I HN 0.703 nan 8.210 nan 0.000 0.429 214 A N 5.413 128.216 122.820 -0.028 0.000 2.072 214 A HA 0.120 4.440 4.320 0.000 0.000 0.216 214 A C 0.991 178.561 177.584 -0.023 0.000 1.156 214 A CA 0.399 52.418 52.037 -0.029 0.000 0.701 214 A CB -0.343 18.630 19.000 -0.045 0.000 0.816 214 A HN 0.682 nan 8.150 nan 0.000 0.458 215 N N 0.877 119.557 118.700 -0.034 0.000 2.420 215 N HA -0.021 4.719 4.740 0.000 0.000 0.262 215 N C 0.776 176.247 175.510 -0.064 0.000 1.144 215 N CA 0.276 53.295 53.050 -0.052 0.000 0.952 215 N CB 0.883 39.328 38.487 -0.070 0.000 1.081 215 N HN 0.580 nan 8.380 nan 0.000 0.480 216 E N 3.275 123.446 120.200 -0.048 0.000 2.110 216 E HA -0.247 4.103 4.350 0.000 0.000 0.193 216 E C 0.654 177.205 176.600 -0.081 0.000 0.988 216 E CA 1.268 57.642 56.400 -0.043 0.000 0.804 216 E CB 0.285 29.972 29.700 -0.022 0.000 0.745 216 E HN 0.562 nan 8.360 nan 0.000 0.458 217 Q N 0.734 120.476 119.800 -0.095 0.000 2.050 217 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 217 Q C 2.313 178.191 176.000 -0.205 0.000 0.980 217 Q CA 1.376 57.108 55.803 -0.118 0.000 0.840 217 Q CB -0.295 28.384 28.738 -0.098 0.000 0.898 217 Q HN 0.358 nan 8.270 nan 0.000 0.424 218 L N -0.256 120.803 121.223 -0.273 0.000 2.046 218 L HA -0.196 4.144 4.340 0.000 0.000 0.208 218 L C 2.289 178.698 176.870 -0.768 0.000 1.077 218 L CA 1.075 55.578 54.840 -0.562 0.000 0.747 218 L CB -0.774 40.989 42.059 -0.494 0.000 0.896 218 L HN 0.232 nan 8.230 nan 0.000 0.432 219 A N 0.109 122.717 122.820 -0.353 0.000 1.883 219 A HA -0.205 4.115 4.320 0.000 0.000 0.217 219 A C 2.348 179.866 177.584 -0.110 0.000 1.186 219 A CA 1.579 53.528 52.037 -0.146 0.000 0.624 219 A CB -0.328 18.666 19.000 -0.010 0.000 0.822 219 A HN 0.248 nan 8.150 nan 0.000 0.444 220 K N -0.365 119.967 120.400 -0.113 0.000 2.057 220 K HA -0.185 4.135 4.320 0.000 0.000 0.207 220 K C 2.218 178.770 176.600 -0.080 0.000 1.049 220 K CA 1.652 57.901 56.287 -0.064 0.000 0.931 220 K CB -0.375 32.091 32.500 -0.057 0.000 0.714 220 K HN 0.698 nan 8.250 nan 0.000 0.440 221 R N 0.313 120.708 120.500 -0.174 0.000 2.096 221 R HA -0.147 4.193 4.340 0.000 0.000 0.235 221 R C 1.936 178.208 176.300 -0.046 0.000 1.127 221 R CA 1.351 57.359 56.100 -0.152 0.000 0.968 221 R CB -0.400 29.774 30.300 -0.211 0.000 0.861 221 R HN 0.073 nan 8.270 nan 0.000 0.440 222 Y N 1.027 121.312 120.300 -0.026 0.000 2.242 222 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 222 Y C 2.132 178.020 175.900 -0.021 0.000 1.137 222 Y CA 0.590 58.668 58.100 -0.036 0.000 1.181 222 Y CB -0.665 37.762 38.460 -0.056 0.000 0.989 222 Y HN 0.008 nan 8.280 nan 0.000 0.527 223 L N -0.029 121.272 121.223 0.129 0.000 2.046 223 L HA -0.215 4.125 4.340 0.000 0.000 0.208 223 L C 2.261 179.167 176.870 0.059 0.000 1.077 223 L CA 1.559 56.452 54.840 0.088 0.000 0.747 223 L CB -0.540 41.563 42.059 0.074 0.000 0.896 223 L HN 0.222 nan 8.230 nan 0.000 0.432 224 E N 0.028 120.253 120.200 0.042 0.000 2.160 224 E HA -0.217 4.133 4.350 0.000 0.000 0.195 224 E C 2.138 178.758 176.600 0.034 0.000 0.991 224 E CA 1.038 57.455 56.400 0.028 0.000 0.810 224 E CB -0.156 29.550 29.700 0.011 0.000 0.742 224 E HN 0.503 nan 8.360 nan 0.000 0.466 225 L N -0.681 120.572 121.223 0.051 0.000 2.554 225 L HA 0.091 4.431 4.340 0.000 0.000 0.226 225 L C 1.390 178.280 176.870 0.033 0.000 1.137 225 L CA 0.517 55.383 54.840 0.045 0.000 0.863 225 L CB 0.244 42.342 42.059 0.063 0.000 0.985 225 L HN 0.334 nan 8.230 nan 0.000 0.451 226 G N -0.716 108.106 108.800 0.038 0.000 2.175 226 G HA2 -0.162 3.799 3.960 0.000 0.000 0.182 226 G HA3 -0.162 3.799 3.960 0.000 0.000 0.182 226 G C 0.346 175.263 174.900 0.028 0.000 1.003 226 G CA -0.260 44.858 45.100 0.029 0.000 0.666 226 G HN 0.384 nan 8.290 nan 0.000 0.506 227 A N -0.073 122.765 122.820 0.030 0.000 2.511 227 A HA 0.673 4.993 4.320 0.000 0.000 0.242 227 A C 1.303 178.918 177.584 0.051 0.000 1.069 227 A CA 0.871 52.911 52.037 0.005 0.000 0.763 227 A CB 0.270 19.266 19.000 -0.007 0.000 1.001 227 A HN 0.831 nan 8.150 nan 0.000 0.498 228 L N 1.154 122.415 121.223 0.063 0.000 2.749 228 L HA 0.245 4.585 4.340 0.000 0.000 0.242 228 L C -0.323 176.706 176.870 0.265 0.000 1.103 228 L CA 0.139 55.062 54.840 0.138 0.000 0.906 228 L CB 0.169 42.298 42.059 0.117 0.000 1.228 228 L HN 0.827 nan 8.230 nan 0.000 0.517 229 F N -0.262 119.761 119.950 0.122 0.000 2.513 229 F HA 0.694 5.221 4.527 0.000 0.000 0.358 229 F C -1.001 175.129 175.800 0.550 0.000 1.118 229 F CA -1.371 56.774 58.000 0.242 0.000 1.037 229 F CB 0.163 39.111 39.000 -0.087 0.000 1.276 229 F HN -0.387 nan 8.300 nan 0.000 0.446 230 V N 3.686 124.019 119.914 0.699 0.000 2.378 230 V HA 0.775 4.895 4.120 0.000 0.000 0.288 230 V C 0.251 176.690 176.094 0.575 0.000 1.016 230 V CA -0.923 61.682 62.300 0.509 0.000 0.840 230 V CB 1.155 33.156 31.823 0.295 0.000 0.994 230 V HN 1.047 nan 8.190 nan 0.000 0.431 231 A N 4.075 127.207 122.820 0.520 0.000 2.320 231 A HA 0.599 4.919 4.320 0.000 0.000 0.287 231 A C 0.686 178.346 177.584 0.126 0.000 1.181 231 A CA -0.040 52.100 52.037 0.171 0.000 0.831 231 A CB 1.033 20.197 19.000 0.273 0.000 1.102 231 A HN 1.479 nan 8.150 nan 0.000 0.513 232 V N 0.527 120.480 119.914 0.066 0.000 3.528 232 V HA 0.643 4.763 4.120 0.000 0.000 0.294 232 V C 0.596 176.711 176.094 0.034 0.000 1.404 232 V CA 0.519 62.870 62.300 0.085 0.000 1.065 232 V CB -0.695 31.219 31.823 0.153 0.000 0.904 232 V HN 1.452 nan 8.190 nan 0.000 0.435 233 G N -0.752 108.030 108.800 -0.031 0.000 2.441 233 G HA2 0.555 4.515 3.960 0.000 0.000 0.294 233 G HA3 0.555 4.515 3.960 0.000 0.000 0.294 233 G C -1.917 172.942 174.900 -0.068 0.000 1.393 233 G CA -0.108 44.964 45.100 -0.048 0.000 0.796 233 G HN 0.390 nan 8.290 nan 0.000 0.494 234 V N 1.246 121.132 119.914 -0.046 0.000 2.638 234 V HA 0.335 4.455 4.120 0.000 0.000 0.306 234 V C 0.755 176.845 176.094 -0.006 0.000 1.052 234 V CA -0.088 62.216 62.300 0.006 0.000 0.885 234 V CB 1.787 33.593 31.823 -0.028 0.000 0.999 234 V HN 1.006 nan 8.190 nan 0.000 0.424 235 D N 2.742 123.141 120.400 -0.002 0.000 2.123 235 D HA -0.237 4.403 4.640 0.000 0.000 0.196 235 D C 1.838 178.142 176.300 0.007 0.000 0.992 235 D CA 2.207 56.198 54.000 -0.015 0.000 0.833 235 D CB -0.551 40.232 40.800 -0.029 0.000 0.954 235 D HN 0.693 nan 8.370 nan 0.000 0.455 236 T N -2.201 112.367 114.554 0.024 0.000 2.746 236 T HA -0.167 4.183 4.350 0.000 0.000 0.267 236 T C 2.057 176.765 174.700 0.014 0.000 1.039 236 T CA 2.181 64.296 62.100 0.024 0.000 1.142 236 T CB -1.184 67.705 68.868 0.035 0.000 0.866 236 T HN 0.183 nan 8.240 nan 0.000 0.444 237 T N 2.569 117.126 114.554 0.005 0.000 2.737 237 T HA 0.146 4.496 4.350 0.000 0.000 0.265 237 T C 1.980 176.682 174.700 0.003 0.000 1.038 237 T CA 1.182 63.280 62.100 -0.003 0.000 1.144 237 T CB -0.549 68.308 68.868 -0.019 0.000 0.866 237 T HN 0.282 nan 8.240 nan 0.000 0.434 238 L N 0.365 121.590 121.223 0.004 0.000 2.043 238 L HA -0.119 4.221 4.340 0.000 0.000 0.212 238 L C 2.510 179.390 176.870 0.017 0.000 1.075 238 L CA 1.007 55.855 54.840 0.014 0.000 0.752 238 L CB -0.653 41.418 42.059 0.019 0.000 0.891 238 L HN 0.218 nan 8.230 nan 0.000 0.432 239 L N 0.083 121.315 121.223 0.015 0.000 2.005 239 L HA -0.102 4.238 4.340 0.000 0.000 0.207 239 L C 2.670 179.552 176.870 0.019 0.000 1.072 239 L CA 2.041 56.893 54.840 0.019 0.000 0.744 239 L CB -0.813 41.258 42.059 0.019 0.000 0.895 239 L HN 0.135 nan 8.230 nan 0.000 0.433 240 A N -0.440 122.390 122.820 0.017 0.000 1.883 240 A HA -0.200 4.120 4.320 0.000 0.000 0.217 240 A C 2.305 179.898 177.584 0.016 0.000 1.186 240 A CA 1.671 53.717 52.037 0.016 0.000 0.624 240 A CB -0.512 18.495 19.000 0.013 0.000 0.822 240 A HN 0.447 nan 8.150 nan 0.000 0.444 241 R N -0.472 120.036 120.500 0.013 0.000 2.090 241 R HA 0.050 4.390 4.340 0.000 0.000 0.228 241 R C 2.367 178.679 176.300 0.019 0.000 1.110 241 R CA 1.304 57.412 56.100 0.013 0.000 0.973 241 R CB -1.213 29.092 30.300 0.008 0.000 0.869 241 R HN 0.528 nan 8.270 nan 0.000 0.440 242 A N 1.285 124.118 122.820 0.022 0.000 1.930 242 A HA 0.008 4.328 4.320 0.000 0.000 0.217 242 A C 2.366 179.971 177.584 0.034 0.000 1.175 242 A CA 1.634 53.688 52.037 0.028 0.000 0.627 242 A CB -0.461 18.556 19.000 0.029 0.000 0.815 242 A HN 0.314 nan 8.150 nan 0.000 0.443 243 A N -0.684 122.154 122.820 0.031 0.000 1.898 243 A HA -0.130 4.190 4.320 0.000 0.000 0.216 243 A C 2.069 179.676 177.584 0.039 0.000 1.181 243 A CA 1.576 53.633 52.037 0.033 0.000 0.620 243 A CB -0.474 18.541 19.000 0.026 0.000 0.819 243 A HN 0.527 nan 8.150 nan 0.000 0.442 244 E N 0.090 120.310 120.200 0.032 0.000 2.051 244 E HA -0.178 4.172 4.350 0.000 0.000 0.192 244 E C 2.254 178.877 176.600 0.039 0.000 0.991 244 E CA 1.242 57.661 56.400 0.032 0.000 0.799 244 E CB -0.230 29.484 29.700 0.022 0.000 0.748 244 E HN 0.497 nan 8.360 nan 0.000 0.449 245 A N 1.133 123.974 122.820 0.036 0.000 1.933 245 A HA -0.166 4.154 4.320 0.000 0.000 0.218 245 A C 2.165 179.783 177.584 0.057 0.000 1.175 245 A CA 1.194 53.252 52.037 0.035 0.000 0.628 245 A CB -0.593 18.422 19.000 0.025 0.000 0.814 245 A HN 0.318 nan 8.150 nan 0.000 0.444 246 L N -0.045 121.226 121.223 0.080 0.000 1.994 246 L HA -0.090 4.250 4.340 0.000 0.000 0.208 246 L C 2.687 179.682 176.870 0.208 0.000 1.071 246 L CA 2.349 57.274 54.840 0.142 0.000 0.745 246 L CB -0.973 41.157 42.059 0.118 0.000 0.892 246 L HN 0.343 nan 8.230 nan 0.000 0.431 247 A N -0.442 122.459 122.820 0.136 0.000 1.908 247 A HA -0.174 4.146 4.320 0.000 0.000 0.218 247 A C 2.436 180.110 177.584 0.150 0.000 1.181 247 A CA 2.148 54.267 52.037 0.136 0.000 0.627 247 A CB -1.279 17.765 19.000 0.073 0.000 0.818 247 A HN 0.617 nan 8.150 nan 0.000 0.445 248 A N -0.640 122.236 122.820 0.094 0.000 1.969 248 A HA -0.115 4.205 4.320 0.000 0.000 0.218 248 A C 2.172 179.773 177.584 0.028 0.000 1.169 248 A CA 1.287 53.357 52.037 0.055 0.000 0.635 248 A CB -0.439 18.578 19.000 0.028 0.000 0.810 248 A HN 0.536 nan 8.150 nan 0.000 0.445 249 R N -1.944 118.566 120.500 0.017 0.000 2.193 249 R HA -0.065 4.275 4.340 0.000 0.000 0.229 249 R C 0.549 176.645 176.300 -0.340 0.000 1.110 249 R CA 1.169 57.181 56.100 -0.147 0.000 0.988 249 R CB -0.253 29.939 30.300 -0.180 0.000 0.871 249 R HN 0.598 nan 8.270 nan 0.000 0.458 250 F N -0.786 119.166 119.950 0.003 0.000 2.695 250 F HA 0.266 4.793 4.527 0.000 0.000 0.303 250 F C 1.396 177.197 175.800 0.002 0.000 1.091 250 F CA 0.245 58.247 58.000 0.003 0.000 1.300 250 F CB 0.860 39.862 39.000 0.003 0.000 1.071 250 F HN 0.079 nan 8.300 nan 0.000 0.578 251 G N 1.217 110.077 108.800 0.101 0.000 2.249 251 G HA2 0.007 3.967 3.960 0.000 0.000 0.273 251 G HA3 0.007 3.967 3.960 0.000 0.000 0.273 251 G C 0.133 175.083 174.900 0.083 0.000 1.036 251 G CA 0.283 45.424 45.100 0.068 0.000 0.824 251 G HN 0.909 nan 8.290 nan 0.000 0.504 252 A N 0.000 122.882 122.820 0.103 0.000 2.254 252 A HA 0.000 4.320 4.320 0.000 0.000 0.244 252 A CA 0.000 nan 52.037 nan 0.000 0.836 252 A CB 0.000 19.000 19.000 0.000 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486