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 1g0r_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.015 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 3 R N 3.490 124.011 120.500 0.036 0.000 2.621 3 R HA 0.419 4.759 4.340 -0.000 0.000 0.292 3 R C -1.029 175.299 176.300 0.047 0.000 0.969 3 R CA -0.846 55.289 56.100 0.060 0.000 0.887 3 R CB 1.519 31.890 30.300 0.119 0.000 1.180 3 R HN 0.668 nan 8.270 nan 0.000 0.450 4 K N 1.378 121.798 120.400 0.033 0.000 2.118 4 K HA 0.393 4.713 4.320 -0.000 0.000 0.267 4 K C -0.097 176.609 176.600 0.176 0.000 0.991 4 K CA -0.526 55.786 56.287 0.042 0.000 0.916 4 K CB 1.841 34.242 32.500 -0.166 0.000 1.041 4 K HN 0.737 nan 8.250 nan 0.000 0.455 5 G N 1.788 110.735 108.800 0.245 0.000 2.473 5 G HA2 0.705 4.665 3.960 -0.000 0.000 0.321 5 G HA3 0.705 4.665 3.960 -0.000 0.000 0.321 5 G C -0.843 174.144 174.900 0.145 0.000 1.200 5 G CA -0.697 44.504 45.100 0.169 0.000 0.963 5 G HN 0.483 nan 8.290 nan 0.000 0.483 6 I N 0.750 121.332 120.570 0.019 0.000 2.569 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 6 I C -0.747 175.318 176.117 -0.087 0.000 1.088 6 I CA -0.612 60.619 61.300 -0.114 0.000 1.047 6 I CB 2.516 40.409 38.000 -0.178 0.000 1.237 6 I HN 0.197 nan 8.210 nan 0.000 0.421 7 I N 6.403 126.896 120.570 -0.128 0.000 2.328 7 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 7 I C -0.591 175.453 176.117 -0.122 0.000 1.012 7 I CA -0.733 60.516 61.300 -0.086 0.000 1.195 7 I CB 1.576 39.523 38.000 -0.088 0.000 1.350 7 I HN 0.309 nan 8.210 nan 0.000 0.464 8 L N 7.196 128.382 121.223 -0.061 0.000 2.312 8 L HA 0.379 4.719 4.340 -0.000 0.000 0.287 8 L C 0.724 177.566 176.870 -0.047 0.000 1.091 8 L CA 0.387 55.189 54.840 -0.064 0.000 0.846 8 L CB 0.813 42.860 42.059 -0.019 0.000 1.219 8 L HN 0.707 nan 8.230 nan 0.000 0.439 9 A N 3.848 126.598 122.820 -0.117 0.000 2.701 9 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 9 A C 0.720 178.294 177.584 -0.017 0.000 1.197 9 A CA 0.199 52.161 52.037 -0.124 0.000 0.963 9 A CB -0.363 18.361 19.000 -0.460 0.000 1.175 9 A HN 0.735 nan 8.150 nan 0.000 0.531 10 G N -0.694 108.116 108.800 0.016 0.000 3.134 10 G HA2 0.661 4.620 3.960 -0.000 0.000 0.158 10 G HA3 0.661 4.620 3.960 -0.000 0.000 0.158 10 G C 0.670 175.613 174.900 0.071 0.000 1.334 10 G CA -0.109 45.029 45.100 0.063 0.000 1.001 10 G HN 1.715 nan 8.290 nan 0.000 0.600 11 G N -1.969 106.864 108.800 0.055 0.000 2.795 11 G HA2 0.052 4.012 3.960 -0.000 0.000 0.664 11 G HA3 0.052 4.012 3.960 -0.000 0.000 0.664 11 G C 0.682 175.613 174.900 0.052 0.000 1.381 11 G CA 0.372 45.499 45.100 0.045 0.000 0.853 11 G HN 1.193 nan 8.290 nan 0.000 0.545 12 S N -0.017 115.703 115.700 0.033 0.000 2.486 12 S HA 0.361 4.830 4.470 -0.000 0.000 0.220 12 S C 2.139 176.744 174.600 0.009 0.000 1.011 12 S CA 1.446 59.672 58.200 0.045 0.000 0.921 12 S CB 0.184 63.408 63.200 0.040 0.000 0.785 12 S HN 2.603 nan 8.310 nan 0.000 0.517 13 G N 2.105 110.881 108.800 -0.041 0.000 2.283 13 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 13 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 13 G C 0.722 175.440 174.900 -0.303 0.000 1.029 13 G CA 0.848 45.891 45.100 -0.095 0.000 0.840 13 G HN 0.421 nan 8.290 nan 0.000 0.505 14 T N 0.014 114.319 114.554 -0.416 0.000 2.680 14 T HA -0.240 4.109 4.350 -0.000 0.000 0.268 14 T C 2.473 176.834 174.700 -0.564 0.000 1.033 14 T CA 1.765 63.413 62.100 -0.754 0.000 1.152 14 T CB -0.182 68.485 68.868 -0.335 0.000 0.859 14 T HN 0.653 nan 8.240 nan 0.000 0.452 15 R N 0.416 120.724 120.500 -0.320 0.000 2.189 15 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 15 R C 2.077 178.152 176.300 -0.376 0.000 1.092 15 R CA 0.780 56.715 56.100 -0.274 0.000 0.989 15 R CB -0.296 29.867 30.300 -0.227 0.000 0.876 15 R HN 0.423 nan 8.270 nan 0.000 0.457 16 L N -0.652 120.390 121.223 -0.301 0.000 2.585 16 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 16 L C 0.457 177.441 176.870 0.190 0.000 1.113 16 L CA -0.156 54.574 54.840 -0.182 0.000 0.876 16 L CB -0.339 41.688 42.059 -0.053 0.000 1.072 16 L HN 0.210 nan 8.230 nan 0.000 0.468 17 H N 2.419 121.529 119.070 0.067 0.000 3.177 17 H HA -0.073 4.483 4.556 -0.000 0.000 0.313 17 H C -1.268 174.159 175.328 0.166 0.000 0.983 17 H CA -0.725 55.379 56.048 0.094 0.000 1.358 17 H CB 0.618 30.412 29.762 0.053 0.000 1.294 17 H HN 0.078 nan 8.280 nan 0.000 0.587 18 P HA 0.062 nan 4.420 nan 0.000 0.261 18 P C 0.991 178.357 177.300 0.110 0.000 1.268 18 P CA 0.519 63.691 63.100 0.119 0.000 0.833 18 P CB 0.311 32.027 31.700 0.026 0.000 1.231 19 A N 1.466 124.375 122.820 0.149 0.000 1.927 19 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 19 A C 2.055 179.707 177.584 0.112 0.000 1.185 19 A CA 2.639 54.744 52.037 0.112 0.000 0.639 19 A CB -1.851 17.230 19.000 0.134 0.000 0.820 19 A HN 0.395 nan 8.150 nan 0.000 0.451 20 T N -1.981 112.679 114.554 0.176 0.000 3.169 20 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 20 T C 1.402 176.195 174.700 0.156 0.000 1.111 20 T CA 0.506 62.706 62.100 0.167 0.000 1.010 20 T CB -0.234 68.743 68.868 0.182 0.000 0.984 20 T HN 0.322 nan 8.240 nan 0.000 0.537 21 L N 0.390 121.664 121.223 0.086 0.000 2.156 21 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 21 L C 3.135 180.008 176.870 0.005 0.000 1.095 21 L CA 0.971 55.800 54.840 -0.017 0.000 0.770 21 L CB -0.697 41.302 42.059 -0.100 0.000 0.914 21 L HN 0.367 nan 8.230 nan 0.000 0.439 22 A N -0.080 122.749 122.820 0.015 0.000 1.845 22 A HA -0.048 4.271 4.320 -0.000 0.000 0.215 22 A C 1.241 178.825 177.584 -0.001 0.000 1.195 22 A CA 1.561 53.600 52.037 0.003 0.000 0.616 22 A CB -0.113 18.890 19.000 0.005 0.000 0.832 22 A HN 0.336 nan 8.150 nan 0.000 0.443 23 I N -3.131 117.446 120.570 0.011 0.000 3.334 23 I HA 0.358 4.528 4.170 -0.000 0.000 0.316 23 I C -0.145 175.987 176.117 0.024 0.000 1.251 23 I CA -0.604 60.694 61.300 -0.004 0.000 0.929 23 I CB 1.852 39.829 38.000 -0.037 0.000 1.317 23 I HN 0.174 nan 8.210 nan 0.000 0.479 24 S N 2.209 117.919 115.700 0.017 0.000 2.552 24 S HA 0.001 4.471 4.470 -0.000 0.000 0.289 24 S C 1.160 175.815 174.600 0.092 0.000 1.304 24 S CA 0.637 58.886 58.200 0.082 0.000 1.063 24 S CB 0.615 63.904 63.200 0.149 0.000 0.848 24 S HN 0.740 nan 8.310 nan 0.000 0.499 25 K N 3.012 123.477 120.400 0.107 0.000 2.160 25 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 25 K C 1.476 178.155 176.600 0.132 0.000 1.047 25 K CA 1.945 58.289 56.287 0.095 0.000 0.930 25 K CB -0.184 32.359 32.500 0.071 0.000 0.720 25 K HN 0.689 nan 8.250 nan 0.000 0.450 26 Q N 0.198 120.134 119.800 0.225 0.000 2.482 26 Q HA 0.109 4.449 4.340 -0.000 0.000 0.209 26 Q C 1.082 177.275 176.000 0.322 0.000 0.961 26 Q CA 0.484 56.477 55.803 0.317 0.000 0.945 26 Q CB 0.323 29.313 28.738 0.421 0.000 1.012 26 Q HN 0.337 nan 8.270 nan 0.000 0.515 27 L N -0.568 120.737 121.223 0.137 0.000 2.640 27 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 27 L C -0.087 176.790 176.870 0.011 0.000 1.123 27 L CA -0.132 54.706 54.840 -0.003 0.000 0.900 27 L CB 0.367 42.302 42.059 -0.207 0.000 1.146 27 L HN 0.142 nan 8.230 nan 0.000 0.484 28 L N 0.593 121.843 121.223 0.045 0.000 2.421 28 L HA 0.353 4.693 4.340 -0.000 0.000 0.263 28 L C -2.176 174.714 176.870 0.034 0.000 1.122 28 L CA -1.875 52.981 54.840 0.028 0.000 0.804 28 L CB 0.484 42.567 42.059 0.039 0.000 1.150 28 L HN -0.192 nan 8.230 nan 0.000 0.457 29 P HA 0.198 nan 4.420 nan 0.000 0.284 29 P C -1.024 176.306 177.300 0.050 0.000 1.258 29 P CA -0.405 62.707 63.100 0.020 0.000 0.824 29 P CB 1.312 33.001 31.700 -0.018 0.000 1.038 30 V N 4.390 124.367 119.914 0.106 0.000 2.266 30 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 30 V C 0.386 176.618 176.094 0.230 0.000 1.032 30 V CA 0.000 62.353 62.300 0.088 0.000 0.806 30 V CB -0.799 30.936 31.823 -0.147 0.000 1.052 30 V HN 0.731 nan 8.190 nan 0.000 0.449 31 Y N 4.258 124.580 120.300 0.036 0.000 2.765 31 Y HA -0.427 4.123 4.550 -0.000 0.000 0.475 31 Y C 1.302 177.221 175.900 0.032 0.000 1.140 31 Y CA 2.606 60.727 58.100 0.036 0.000 2.801 31 Y CB -0.953 37.538 38.460 0.052 0.000 1.100 31 Y HN 0.692 nan 8.280 nan 0.000 0.598 32 D N 0.969 121.246 120.400 -0.205 0.000 2.514 32 D HA 0.209 4.849 4.640 -0.000 0.000 0.225 32 D C 0.077 176.255 176.300 -0.203 0.000 1.159 32 D CA 0.629 54.404 54.000 -0.375 0.000 0.823 32 D CB 0.263 40.763 40.800 -0.500 0.000 1.097 32 D HN 0.710 nan 8.370 nan 0.000 0.519 33 K N -0.339 119.995 120.400 -0.110 0.000 2.536 33 K HA 0.598 4.918 4.320 -0.000 0.000 0.269 33 K C -3.392 173.089 176.600 -0.199 0.000 0.965 33 K CA -1.926 54.178 56.287 -0.305 0.000 0.860 33 K CB 1.998 34.261 32.500 -0.394 0.000 1.423 33 K HN -0.352 nan 8.250 nan 0.000 0.438 34 P HA -0.011 nan 4.420 nan 0.000 0.268 34 P C 0.726 178.116 177.300 0.150 0.000 1.205 34 P CA -0.263 62.767 63.100 -0.118 0.000 0.771 34 P CB 0.517 32.131 31.700 -0.144 0.000 0.858 35 M N 3.600 123.340 119.600 0.233 0.000 2.108 35 M HA -0.226 4.254 4.480 -0.000 0.000 0.257 35 M C 1.702 178.274 176.300 0.453 0.000 1.071 35 M CA 2.025 57.521 55.300 0.328 0.000 1.093 35 M CB -0.507 32.207 32.600 0.190 0.000 1.345 35 M HN 0.329 nan 8.290 nan 0.000 0.403 36 I N -0.243 120.581 120.570 0.423 0.000 2.530 36 I HA -0.323 3.847 4.170 -0.000 0.000 0.257 36 I C 1.507 177.918 176.117 0.490 0.000 1.179 36 I CA 1.194 62.756 61.300 0.437 0.000 1.440 36 I CB -0.189 38.098 38.000 0.479 0.000 1.087 36 I HN 0.311 nan 8.210 nan 0.000 0.440 37 Y N 0.141 120.592 120.300 0.252 0.000 2.256 37 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 37 Y C 2.138 178.079 175.900 0.068 0.000 1.155 37 Y CA 1.454 59.619 58.100 0.108 0.000 1.203 37 Y CB -1.170 37.254 38.460 -0.059 0.000 0.980 37 Y HN 0.268 nan 8.280 nan 0.000 0.530 38 Y N -0.144 120.355 120.300 0.331 0.000 2.109 38 Y HA -0.136 4.413 4.550 -0.000 0.000 0.285 38 Y C -0.015 176.045 175.900 0.267 0.000 1.131 38 Y CA 1.363 59.625 58.100 0.270 0.000 1.121 38 Y CB -2.090 36.501 38.460 0.218 0.000 0.987 38 Y HN 0.063 nan 8.280 nan 0.000 0.495 39 P HA -0.158 nan 4.420 nan 0.000 0.218 39 P C 1.792 179.235 177.300 0.239 0.000 1.149 39 P CA 1.215 64.502 63.100 0.310 0.000 0.817 39 P CB -0.009 31.843 31.700 0.254 0.000 0.785 40 L N 1.144 122.503 121.223 0.227 0.000 2.017 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 40 L C 2.584 179.561 176.870 0.179 0.000 1.073 40 L CA 2.620 57.569 54.840 0.181 0.000 0.745 40 L CB -1.583 40.586 42.059 0.183 0.000 0.894 40 L HN 0.016 nan 8.230 nan 0.000 0.432 41 S N -2.241 113.566 115.700 0.177 0.000 2.382 41 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 41 S C 1.895 176.618 174.600 0.205 0.000 1.027 41 S CA 1.605 59.901 58.200 0.160 0.000 0.991 41 S CB -1.287 61.989 63.200 0.126 0.000 0.823 41 S HN 0.563 nan 8.310 nan 0.000 0.469 42 T N 3.237 117.946 114.554 0.259 0.000 2.635 42 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 42 T C 1.728 176.509 174.700 0.136 0.000 1.040 42 T CA 1.785 64.035 62.100 0.251 0.000 1.156 42 T CB -0.652 68.407 68.868 0.318 0.000 0.863 42 T HN 0.355 nan 8.240 nan 0.000 0.430 43 L N 0.153 121.458 121.223 0.137 0.000 2.042 43 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 43 L C 2.742 179.727 176.870 0.191 0.000 1.076 43 L CA 1.403 56.318 54.840 0.124 0.000 0.749 43 L CB -0.582 41.541 42.059 0.108 0.000 0.893 43 L HN 0.325 nan 8.230 nan 0.000 0.432 44 M N -0.618 119.123 119.600 0.234 0.000 2.108 44 M HA -0.241 4.238 4.480 -0.000 0.000 0.261 44 M C 2.184 178.616 176.300 0.219 0.000 1.066 44 M CA 1.790 57.292 55.300 0.336 0.000 1.107 44 M CB -0.330 32.438 32.600 0.279 0.000 1.356 44 M HN 0.236 nan 8.290 nan 0.000 0.406 45 L N -0.669 120.642 121.223 0.148 0.000 2.395 45 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 45 L C 2.241 179.158 176.870 0.079 0.000 1.130 45 L CA 0.215 55.147 54.840 0.153 0.000 0.826 45 L CB -0.446 41.699 42.059 0.143 0.000 0.941 45 L HN 0.220 nan 8.230 nan 0.000 0.451 46 A N -0.436 122.421 122.820 0.062 0.000 2.278 46 A HA 0.369 4.689 4.320 -0.000 0.000 0.212 46 A C 1.680 179.337 177.584 0.121 0.000 1.213 46 A CA 0.589 52.646 52.037 0.032 0.000 0.840 46 A CB -0.469 18.625 19.000 0.156 0.000 0.866 46 A HN 0.463 nan 8.150 nan 0.000 0.489 47 G N -0.850 108.094 108.800 0.240 0.000 2.143 47 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 47 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 47 G C 0.050 175.184 174.900 0.390 0.000 0.981 47 G CA 0.304 45.633 45.100 0.382 0.000 0.665 47 G HN 0.474 nan 8.290 nan 0.000 0.528 48 I N 0.027 120.792 120.570 0.325 0.000 2.331 48 I HA 0.428 4.597 4.170 -0.000 0.000 0.292 48 I C 1.418 177.583 176.117 0.081 0.000 0.998 48 I CA -0.695 60.703 61.300 0.164 0.000 1.267 48 I CB 1.347 39.434 38.000 0.144 0.000 1.386 48 I HN 0.085 nan 8.210 nan 0.000 0.476 49 R N 3.243 123.663 120.500 -0.132 0.000 2.419 49 R HA 0.159 4.499 4.340 -0.000 0.000 0.235 49 R C 0.164 176.394 176.300 -0.116 0.000 0.899 49 R CA -0.098 55.829 56.100 -0.289 0.000 1.048 49 R CB 0.558 30.446 30.300 -0.687 0.000 1.182 49 R HN 0.522 nan 8.270 nan 0.000 0.544 50 E N 1.985 122.163 120.200 -0.037 0.000 2.073 50 E HA 0.338 4.687 4.350 -0.000 0.000 0.269 50 E C -1.062 175.673 176.600 0.225 0.000 0.917 50 E CA -0.240 56.191 56.400 0.051 0.000 0.757 50 E CB 0.636 30.325 29.700 -0.018 0.000 1.111 50 E HN 0.077 nan 8.360 nan 0.000 0.410 51 I N 4.733 125.418 120.570 0.193 0.000 2.533 51 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 51 I C -1.052 174.936 176.117 -0.214 0.000 1.056 51 I CA -1.224 60.134 61.300 0.096 0.000 1.057 51 I CB 1.854 39.858 38.000 0.007 0.000 1.240 51 I HN 0.468 nan 8.210 nan 0.000 0.423 52 L N 7.656 128.526 121.223 -0.588 0.000 2.264 52 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 52 L C -0.704 175.833 176.870 -0.555 0.000 1.044 52 L CA 0.076 54.366 54.840 -0.917 0.000 0.807 52 L CB 0.754 41.872 42.059 -1.568 0.000 1.192 52 L HN 0.373 nan 8.230 nan 0.000 0.425 53 I N 6.706 126.942 120.570 -0.556 0.000 2.312 53 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 53 I C -0.331 175.628 176.117 -0.264 0.000 1.008 53 I CA -0.315 60.748 61.300 -0.396 0.000 1.226 53 I CB 1.011 38.774 38.000 -0.395 0.000 1.371 53 I HN 0.509 nan 8.210 nan 0.000 0.468 54 I N 5.537 125.964 120.570 -0.238 0.000 2.377 54 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 54 I C 0.253 176.290 176.117 -0.133 0.000 0.987 54 I CA 0.117 61.323 61.300 -0.156 0.000 1.185 54 I CB 1.806 39.711 38.000 -0.157 0.000 1.341 54 I HN 0.566 nan 8.210 nan 0.000 0.455 55 S N 2.867 118.543 115.700 -0.041 0.000 2.790 55 S HA 0.529 4.999 4.470 -0.000 0.000 0.292 55 S C -0.388 174.256 174.600 0.073 0.000 1.197 55 S CA -0.473 57.746 58.200 0.033 0.000 0.851 55 S CB 1.506 64.790 63.200 0.140 0.000 1.217 55 S HN 0.720 nan 8.310 nan 0.000 0.526 56 T N 0.674 115.296 114.554 0.114 0.000 2.788 56 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 56 T C -2.091 172.656 174.700 0.078 0.000 1.007 56 T CA -1.007 61.143 62.100 0.083 0.000 1.005 56 T CB 0.108 69.028 68.868 0.086 0.000 1.012 56 T HN 0.333 nan 8.240 nan 0.000 0.530 57 P HA -0.166 nan 4.420 nan 0.000 0.215 57 P C 1.958 179.284 177.300 0.042 0.000 1.153 57 P CA 1.161 64.286 63.100 0.042 0.000 0.853 57 P CB -0.044 31.673 31.700 0.029 0.000 0.788 58 Q N -0.692 119.134 119.800 0.043 0.000 2.123 58 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 58 Q C 0.996 177.017 176.000 0.034 0.000 0.966 58 Q CA 1.565 57.386 55.803 0.030 0.000 0.845 58 Q CB -1.019 27.733 28.738 0.024 0.000 0.907 58 Q HN 0.279 nan 8.270 nan 0.000 0.439 59 D N 0.652 121.098 120.400 0.077 0.000 2.355 59 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 59 D C 1.467 177.891 176.300 0.206 0.000 1.010 59 D CA 0.739 54.794 54.000 0.091 0.000 0.875 59 D CB 0.241 41.143 40.800 0.170 0.000 0.966 59 D HN 0.215 nan 8.370 nan 0.000 0.512 60 T N 1.919 116.605 114.554 0.221 0.000 2.699 60 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 60 T C -0.894 173.881 174.700 0.126 0.000 1.036 60 T CA 1.205 63.460 62.100 0.258 0.000 1.147 60 T CB -0.999 67.958 68.868 0.149 0.000 0.862 60 T HN 0.178 nan 8.240 nan 0.000 0.446 61 P HA 0.016 nan 4.420 nan 0.000 0.221 61 P C 1.322 178.565 177.300 -0.095 0.000 1.150 61 P CA 0.944 63.995 63.100 -0.081 0.000 0.800 61 P CB -0.038 31.627 31.700 -0.058 0.000 0.787 62 R N -1.814 118.639 120.500 -0.079 0.000 2.115 62 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 62 R C 2.041 178.246 176.300 -0.158 0.000 1.100 62 R CA 1.012 57.020 56.100 -0.153 0.000 0.980 62 R CB -0.840 29.326 30.300 -0.223 0.000 0.875 62 R HN 0.226 nan 8.270 nan 0.000 0.445 63 F N 1.236 121.173 119.950 -0.022 0.000 2.186 63 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 63 F C 2.757 178.524 175.800 -0.055 0.000 1.090 63 F CA 1.247 59.281 58.000 0.057 0.000 1.307 63 F CB -0.129 38.981 39.000 0.184 0.000 1.019 63 F HN 0.034 nan 8.300 nan 0.000 0.489 64 Q N 0.284 119.949 119.800 -0.224 0.000 2.084 64 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 64 Q C 2.337 178.212 176.000 -0.209 0.000 0.978 64 Q CA 1.813 57.258 55.803 -0.597 0.000 0.844 64 Q CB -0.227 28.054 28.738 -0.762 0.000 0.898 64 Q HN 0.471 nan 8.270 nan 0.000 0.426 65 Q N -0.174 119.542 119.800 -0.140 0.000 2.096 65 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 65 Q C 2.051 178.027 176.000 -0.041 0.000 0.982 65 Q CA 1.466 57.218 55.803 -0.086 0.000 0.850 65 Q CB -0.118 28.571 28.738 -0.082 0.000 0.901 65 Q HN 0.424 nan 8.270 nan 0.000 0.422 66 L N 0.027 121.250 121.223 -0.000 0.000 2.056 66 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 66 L C 1.693 178.599 176.870 0.060 0.000 1.078 66 L CA 1.709 56.587 54.840 0.063 0.000 0.749 66 L CB -0.023 42.113 42.059 0.128 0.000 0.901 66 L HN 0.312 nan 8.230 nan 0.000 0.433 67 L N -1.626 119.633 121.223 0.060 0.000 2.731 67 L HA 0.445 4.785 4.340 -0.000 0.000 0.240 67 L C 1.423 178.218 176.870 -0.126 0.000 1.120 67 L CA 0.114 54.908 54.840 -0.077 0.000 0.913 67 L CB -0.536 41.577 42.059 0.090 0.000 1.213 67 L HN 0.375 nan 8.230 nan 0.000 0.515 68 G N 2.339 111.124 108.800 -0.024 0.000 2.581 68 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.291 68 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.291 68 G C 0.470 175.421 174.900 0.085 0.000 1.277 68 G CA 0.669 45.757 45.100 -0.019 0.000 0.959 68 G HN 0.533 nan 8.290 nan 0.000 0.554 69 D N 0.469 120.883 120.400 0.023 0.000 2.355 69 D HA 0.346 4.986 4.640 -0.000 0.000 0.218 69 D C 1.865 178.158 176.300 -0.012 0.000 1.004 69 D CA 1.371 55.403 54.000 0.052 0.000 0.880 69 D CB -0.384 40.438 40.800 0.037 0.000 0.911 69 D HN 2.200 nan 8.370 nan 0.000 0.528 70 G N 0.121 108.864 108.800 -0.096 0.000 2.199 70 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 70 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 70 G C 1.292 176.147 174.900 -0.074 0.000 0.982 70 G CA 0.940 45.962 45.100 -0.130 0.000 0.632 70 G HN 0.643 nan 8.290 nan 0.000 0.529 71 S N 0.798 116.463 115.700 -0.058 0.000 2.382 71 S HA -0.131 4.338 4.470 -0.000 0.000 0.228 71 S C 1.926 176.543 174.600 0.028 0.000 1.027 71 S CA 1.606 59.804 58.200 -0.003 0.000 0.991 71 S CB -0.340 62.858 63.200 -0.004 0.000 0.823 71 S HN 0.437 nan 8.310 nan 0.000 0.469 72 N N 0.610 119.286 118.700 -0.039 0.000 2.348 72 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 72 N C 0.201 175.888 175.510 0.295 0.000 1.019 72 N CA 0.988 54.063 53.050 0.041 0.000 0.880 72 N CB -0.364 38.082 38.487 -0.069 0.000 0.965 72 N HN 0.652 nan 8.380 nan 0.000 0.437 73 W N -0.306 121.045 121.300 0.085 0.000 2.966 73 W HA 0.487 5.146 4.660 -0.000 0.000 0.406 73 W C 1.061 177.676 176.519 0.161 0.000 1.027 73 W CA -0.453 56.963 57.345 0.119 0.000 1.930 73 W CB -0.830 28.691 29.460 0.100 0.000 1.144 73 W HN 0.055 nan 8.180 nan 0.000 0.626 74 G N 1.160 110.139 108.800 0.298 0.000 2.160 74 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 74 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 74 G C -0.032 174.894 174.900 0.043 0.000 1.008 74 G CA 0.367 45.579 45.100 0.187 0.000 0.724 74 G HN 0.209 nan 8.290 nan 0.000 0.514 75 L N -0.821 120.450 121.223 0.081 0.000 2.298 75 L HA 0.744 5.083 4.340 -0.000 0.000 0.268 75 L C -0.271 176.584 176.870 -0.025 0.000 1.010 75 L CA -1.103 53.734 54.840 -0.004 0.000 0.812 75 L CB 1.509 43.629 42.059 0.102 0.000 1.331 75 L HN 0.059 nan 8.230 nan 0.000 0.450 76 D N 1.600 121.977 120.400 -0.039 0.000 2.438 76 D HA 0.385 5.024 4.640 -0.000 0.000 0.257 76 D C -1.094 175.202 176.300 -0.008 0.000 1.148 76 D CA -0.233 53.757 54.000 -0.017 0.000 0.902 76 D CB 0.534 41.322 40.800 -0.020 0.000 1.062 76 D HN 0.266 nan 8.370 nan 0.000 0.518 77 L N 2.655 123.856 121.223 -0.037 0.000 2.289 77 L HA 0.470 4.809 4.340 -0.000 0.000 0.285 77 L C 0.558 177.309 176.870 -0.198 0.000 1.049 77 L CA -0.607 54.142 54.840 -0.152 0.000 0.804 77 L CB 1.428 43.389 42.059 -0.163 0.000 1.195 77 L HN 0.222 nan 8.230 nan 0.000 0.428 78 Q N 2.064 121.635 119.800 -0.382 0.000 2.458 78 Q HA 0.586 4.926 4.340 -0.000 0.000 0.282 78 Q C -1.791 173.778 176.000 -0.718 0.000 1.106 78 Q CA -0.868 54.745 55.803 -0.317 0.000 0.814 78 Q CB 2.932 31.608 28.738 -0.103 0.000 1.425 78 Q HN 0.359 nan 8.270 nan 0.000 0.437 79 Y N -0.476 119.763 120.300 -0.101 0.000 2.442 79 Y HA 0.752 5.302 4.550 -0.000 0.000 0.344 79 Y C -0.521 175.321 175.900 -0.096 0.000 0.976 79 Y CA -0.859 57.181 58.100 -0.100 0.000 1.040 79 Y CB 2.352 40.789 38.460 -0.038 0.000 1.228 79 Y HN 0.691 nan 8.280 nan 0.000 0.451 80 A N 1.622 124.452 122.820 0.016 0.000 2.475 80 A HA 0.815 5.135 4.320 -0.000 0.000 0.301 80 A C -1.670 175.919 177.584 0.008 0.000 1.059 80 A CA -0.788 51.247 52.037 -0.003 0.000 0.710 80 A CB 1.182 20.142 19.000 -0.067 0.000 1.288 80 A HN 0.475 nan 8.150 nan 0.000 0.408 81 V N 1.686 121.610 119.914 0.016 0.000 2.509 81 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 81 V C 0.341 176.436 176.094 0.002 0.000 1.047 81 V CA -0.240 62.072 62.300 0.020 0.000 0.952 81 V CB 1.395 33.234 31.823 0.026 0.000 0.988 81 V HN 0.900 nan 8.190 nan 0.000 0.469 82 Q N 6.147 125.948 119.800 0.003 0.000 2.400 82 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 82 Q C -1.908 174.099 176.000 0.011 0.000 1.008 82 Q CA -1.729 54.073 55.803 -0.002 0.000 0.841 82 Q CB 1.893 30.625 28.738 -0.010 0.000 1.220 82 Q HN 0.469 nan 8.270 nan 0.000 0.474 83 P HA -0.116 nan 4.420 nan 0.000 0.216 83 P C -0.263 177.047 177.300 0.018 0.000 1.150 83 P CA 0.917 64.026 63.100 0.015 0.000 0.843 83 P CB 0.341 32.048 31.700 0.012 0.000 0.787 84 S N -2.138 113.571 115.700 0.015 0.000 2.536 84 S HA 0.438 4.908 4.470 -0.000 0.000 0.271 84 S C -2.894 171.716 174.600 0.016 0.000 1.134 84 S CA -1.781 56.429 58.200 0.018 0.000 0.897 84 S CB 1.272 64.481 63.200 0.015 0.000 1.094 84 S HN -0.200 nan 8.310 nan 0.000 0.473 85 P HA 0.308 nan 4.420 nan 0.000 0.237 85 P C -0.682 176.627 177.300 0.015 0.000 1.788 85 P CA -0.139 62.972 63.100 0.018 0.000 1.061 85 P CB -0.154 31.559 31.700 0.023 0.000 1.967 86 D N 1.356 121.763 120.400 0.012 0.000 2.319 86 D HA 0.275 4.915 4.640 -0.000 0.000 0.230 86 D C 1.219 177.526 176.300 0.012 0.000 1.094 86 D CA 0.760 54.767 54.000 0.011 0.000 0.856 86 D CB 0.116 40.921 40.800 0.009 0.000 0.915 86 D HN 0.434 nan 8.370 nan 0.000 0.517 87 G N -0.368 108.441 108.800 0.014 0.000 2.453 87 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.665 87 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.665 87 G C 0.535 175.445 174.900 0.017 0.000 1.411 87 G CA -0.824 44.288 45.100 0.019 0.000 0.889 87 G HN 0.107 nan 8.290 nan 0.000 0.651 88 L N 0.936 122.175 121.223 0.026 0.000 2.079 88 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 88 L C 3.210 180.095 176.870 0.025 0.000 1.081 88 L CA 2.106 56.959 54.840 0.021 0.000 0.752 88 L CB -0.636 41.442 42.059 0.032 0.000 0.896 88 L HN 0.893 nan 8.230 nan 0.000 0.433 89 A N -0.668 122.183 122.820 0.051 0.000 2.178 89 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 89 A C 2.191 179.845 177.584 0.116 0.000 1.157 89 A CA 1.059 53.172 52.037 0.127 0.000 0.689 89 A CB -0.400 18.639 19.000 0.066 0.000 0.787 89 A HN 0.486 nan 8.150 nan 0.000 0.465 90 Q N -0.837 118.983 119.800 0.033 0.000 2.364 90 Q HA -0.086 4.254 4.340 -0.000 0.000 0.207 90 Q C 2.267 178.229 176.000 -0.064 0.000 0.970 90 Q CA 0.809 56.613 55.803 0.002 0.000 0.888 90 Q CB -0.298 28.434 28.738 -0.009 0.000 0.951 90 Q HN 0.742 nan 8.270 nan 0.000 0.469 91 A N 0.076 122.802 122.820 -0.158 0.000 1.978 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 91 A C 1.511 178.800 177.584 -0.492 0.000 1.170 91 A CA 1.128 52.946 52.037 -0.365 0.000 0.636 91 A CB -0.557 18.134 19.000 -0.514 0.000 0.810 91 A HN 0.335 nan 8.150 nan 0.000 0.448 92 F N -0.667 119.268 119.950 -0.025 0.000 2.512 92 F HA 0.137 4.664 4.527 -0.000 0.000 0.296 92 F C 1.887 177.682 175.800 -0.008 0.000 1.110 92 F CA 0.518 58.506 58.000 -0.019 0.000 1.446 92 F CB -0.050 38.908 39.000 -0.070 0.000 1.092 92 F HN 0.098 nan 8.300 nan 0.000 0.554 93 L N -0.719 120.555 121.223 0.085 0.000 2.130 93 L HA -0.049 4.290 4.340 -0.000 0.000 0.200 93 L C 2.214 179.098 176.870 0.023 0.000 1.075 93 L CA 0.860 55.734 54.840 0.056 0.000 0.768 93 L CB -0.597 41.485 42.059 0.038 0.000 0.933 93 L HN 0.028 nan 8.230 nan 0.000 0.451 94 I N 0.530 121.091 120.570 -0.015 0.000 2.208 94 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 94 I C 2.169 178.272 176.117 -0.024 0.000 1.097 94 I CA 1.685 62.967 61.300 -0.030 0.000 1.363 94 I CB -0.495 37.468 38.000 -0.062 0.000 1.051 94 I HN 0.288 nan 8.210 nan 0.000 0.413 95 G N -0.587 108.189 108.800 -0.039 0.000 3.141 95 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 95 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 95 G C 1.248 176.231 174.900 0.139 0.000 1.170 95 G CA -0.001 45.109 45.100 0.015 0.000 0.769 95 G HN 0.406 nan 8.290 nan 0.000 0.546 96 E N 1.627 121.890 120.200 0.105 0.000 2.048 96 E HA -0.270 4.079 4.350 -0.000 0.000 0.202 96 E C 2.674 179.340 176.600 0.109 0.000 1.021 96 E CA 2.089 58.557 56.400 0.114 0.000 0.825 96 E CB -0.152 29.595 29.700 0.079 0.000 0.756 96 E HN 0.467 nan 8.360 nan 0.000 0.454 97 S N -0.073 115.686 115.700 0.099 0.000 2.368 97 S HA -0.208 4.261 4.470 -0.000 0.000 0.225 97 S C 1.972 176.645 174.600 0.122 0.000 1.030 97 S CA 1.065 59.317 58.200 0.088 0.000 0.999 97 S CB -0.847 62.394 63.200 0.067 0.000 0.844 97 S HN 0.480 nan 8.310 nan 0.000 0.459 98 F N 2.654 122.604 119.950 -0.000 0.000 2.095 98 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 98 F C 1.944 177.748 175.800 0.007 0.000 1.104 98 F CA 1.350 59.346 58.000 -0.007 0.000 1.232 98 F CB -0.475 38.510 39.000 -0.026 0.000 0.987 98 F HN 0.153 nan 8.300 nan 0.000 0.475 99 I N 0.135 120.735 120.570 0.050 0.000 2.163 99 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 99 I C 2.118 178.183 176.117 -0.087 0.000 1.085 99 I CA 1.055 62.326 61.300 -0.049 0.000 1.347 99 I CB -1.407 36.679 38.000 0.142 0.000 1.044 99 I HN 0.490 nan 8.210 nan 0.000 0.408 100 G N 1.255 110.039 108.800 -0.027 0.000 2.596 100 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.295 100 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.295 100 G C 0.311 175.207 174.900 -0.008 0.000 1.240 100 G CA 0.521 45.606 45.100 -0.024 0.000 0.985 100 G HN 0.395 nan 8.290 nan 0.000 0.555 101 N N 2.583 121.272 118.700 -0.018 0.000 2.451 101 N HA 0.229 4.968 4.740 -0.000 0.000 0.264 101 N C -0.440 175.068 175.510 -0.003 0.000 1.167 101 N CA 0.217 53.265 53.050 -0.003 0.000 0.898 101 N CB 0.225 38.709 38.487 -0.005 0.000 1.176 101 N HN 0.498 nan 8.380 nan 0.000 0.507 102 D N 0.249 120.643 120.400 -0.010 0.000 2.326 102 D HA 0.314 4.954 4.640 -0.000 0.000 0.251 102 D C 0.729 177.053 176.300 0.040 0.000 1.023 102 D CA -0.488 53.508 54.000 -0.007 0.000 0.966 102 D CB 2.152 42.920 40.800 -0.054 0.000 1.156 102 D HN -0.063 nan 8.370 nan 0.000 0.494 103 L N 0.765 122.019 121.223 0.052 0.000 2.467 103 L HA 0.140 4.480 4.340 -0.000 0.000 0.270 103 L C 0.973 177.918 176.870 0.127 0.000 1.205 103 L CA 0.196 55.094 54.840 0.096 0.000 0.828 103 L CB 0.477 42.588 42.059 0.087 0.000 1.101 103 L HN 0.430 nan 8.230 nan 0.000 0.479 104 S N 0.757 116.575 115.700 0.197 0.000 2.697 104 S HA 0.941 5.410 4.470 -0.000 0.000 0.289 104 S C -0.902 173.830 174.600 0.220 0.000 1.149 104 S CA -0.597 57.749 58.200 0.244 0.000 0.850 104 S CB 2.340 65.759 63.200 0.365 0.000 1.151 104 S HN 0.827 nan 8.310 nan 0.000 0.491 105 A N 0.365 123.277 122.820 0.153 0.000 2.488 105 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 105 A C -1.650 175.958 177.584 0.039 0.000 1.044 105 A CA -0.610 51.376 52.037 -0.085 0.000 0.693 105 A CB 1.471 20.207 19.000 -0.440 0.000 1.272 105 A HN 1.301 nan 8.150 nan 0.000 0.402 106 L N 2.817 124.110 121.223 0.118 0.000 2.333 106 L HA 0.823 5.163 4.340 -0.000 0.000 0.280 106 L C -1.025 175.936 176.870 0.151 0.000 1.004 106 L CA -0.559 54.388 54.840 0.178 0.000 0.820 106 L CB 1.623 43.904 42.059 0.371 0.000 1.247 106 L HN 0.766 nan 8.230 nan 0.000 0.416 107 V N 6.333 126.303 119.914 0.093 0.000 2.628 107 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 107 V C -0.390 175.805 176.094 0.168 0.000 1.045 107 V CA -0.752 61.624 62.300 0.127 0.000 0.905 107 V CB 2.001 33.887 31.823 0.106 0.000 0.997 107 V HN 0.759 nan 8.190 nan 0.000 0.436 108 L N 5.563 126.922 121.223 0.227 0.000 2.371 108 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 108 L C 1.792 178.764 176.870 0.169 0.000 1.124 108 L CA 0.348 55.311 54.840 0.204 0.000 0.816 108 L CB 1.140 43.355 42.059 0.259 0.000 1.129 108 L HN 0.827 nan 8.230 nan 0.000 0.448 109 G N 0.974 109.847 108.800 0.121 0.000 2.470 109 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 109 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 109 G C 0.735 175.715 174.900 0.133 0.000 1.121 109 G CA 0.732 45.900 45.100 0.113 0.000 0.766 109 G HN 0.862 nan 8.290 nan 0.000 0.553 110 D N -0.888 119.578 120.400 0.110 0.000 2.424 110 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 110 D C 0.104 176.415 176.300 0.018 0.000 1.150 110 D CA -0.527 53.512 54.000 0.065 0.000 0.831 110 D CB -0.668 40.157 40.800 0.042 0.000 0.981 110 D HN 0.162 nan 8.370 nan 0.000 0.500 111 N N 0.665 119.410 118.700 0.075 0.000 2.430 111 N HA 0.393 5.132 4.740 -0.000 0.000 0.292 111 N C -1.146 174.342 175.510 -0.037 0.000 1.051 111 N CA -0.561 52.493 53.050 0.008 0.000 0.917 111 N CB 2.165 40.768 38.487 0.192 0.000 1.164 111 N HN 0.095 nan 8.380 nan 0.000 0.484 112 L N 3.349 124.422 121.223 -0.251 0.000 2.362 112 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 112 L C -1.552 175.136 176.870 -0.304 0.000 0.998 112 L CA -0.714 54.023 54.840 -0.171 0.000 0.820 112 L CB 0.951 42.847 42.059 -0.272 0.000 1.270 112 L HN 0.532 nan 8.230 nan 0.000 0.415 113 Y N 3.689 124.016 120.300 0.045 0.000 2.524 113 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 113 Y C -0.993 174.846 175.900 -0.102 0.000 1.012 113 Y CA -0.668 57.335 58.100 -0.163 0.000 1.068 113 Y CB 2.051 40.174 38.460 -0.562 0.000 1.249 113 Y HN 0.466 nan 8.280 nan 0.000 0.468 114 Y N 0.342 120.580 120.300 -0.102 0.000 2.480 114 Y HA 0.718 5.268 4.550 -0.000 0.000 0.329 114 Y C -0.784 175.206 175.900 0.150 0.000 1.127 114 Y CA -0.688 57.434 58.100 0.037 0.000 1.037 114 Y CB 1.910 40.505 38.460 0.225 0.000 1.320 114 Y HN 0.828 nan 8.280 nan 0.000 0.446 115 G N 2.740 111.172 108.800 -0.612 0.000 2.340 115 G HA2 0.231 4.190 3.960 -0.000 0.000 0.298 115 G HA3 0.231 4.190 3.960 -0.000 0.000 0.298 115 G C -2.210 172.559 174.900 -0.218 0.000 1.498 115 G CA -1.177 43.625 45.100 -0.496 0.000 0.847 115 G HN 1.010 nan 8.290 nan 0.000 0.594 116 H N 0.684 119.559 119.070 -0.324 0.000 3.125 116 H HA 0.343 4.899 4.556 -0.000 0.000 0.310 116 H C 0.728 176.059 175.328 0.005 0.000 0.980 116 H CA 2.012 57.973 56.048 -0.145 0.000 1.422 116 H CB 0.455 30.127 29.762 -0.150 0.000 1.432 116 H HN 0.629 nan 8.280 nan 0.000 0.577 117 D N 2.870 123.017 120.400 -0.421 0.000 3.090 117 D HA -0.268 4.372 4.640 -0.000 0.000 0.215 117 D C 0.886 177.259 176.300 0.121 0.000 1.140 117 D CA 0.963 54.825 54.000 -0.230 0.000 0.937 117 D CB -1.842 38.764 40.800 -0.323 0.000 1.108 117 D HN 0.506 nan 8.370 nan 0.000 0.420 118 F N 0.673 120.674 119.950 0.085 0.000 2.161 118 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 118 F C 2.333 178.109 175.800 -0.039 0.000 1.089 118 F CA 2.508 60.535 58.000 0.045 0.000 1.282 118 F CB -0.424 38.613 39.000 0.060 0.000 1.010 118 F HN 0.286 nan 8.300 nan 0.000 0.485 119 H N -0.050 118.956 119.070 -0.107 0.000 2.289 119 H HA -0.168 4.388 4.556 -0.000 0.000 0.296 119 H C 2.081 177.291 175.328 -0.196 0.000 1.091 119 H CA 2.501 58.435 56.048 -0.190 0.000 1.274 119 H CB -0.207 29.493 29.762 -0.103 0.000 1.364 119 H HN 0.221 nan 8.280 nan 0.000 0.490 120 E N 0.118 120.227 120.200 -0.153 0.000 2.058 120 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 120 E C 2.288 178.767 176.600 -0.202 0.000 0.997 120 E CA 1.110 57.410 56.400 -0.167 0.000 0.801 120 E CB -0.559 29.099 29.700 -0.070 0.000 0.746 120 E HN 0.446 nan 8.360 nan 0.000 0.450 121 L N 0.160 121.273 121.223 -0.184 0.000 2.042 121 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 121 L C 1.957 178.639 176.870 -0.313 0.000 1.076 121 L CA 1.569 56.285 54.840 -0.207 0.000 0.749 121 L CB -0.288 41.638 42.059 -0.221 0.000 0.893 121 L HN 0.150 nan 8.230 nan 0.000 0.432 122 L N -0.910 120.011 121.223 -0.504 0.000 2.027 122 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 122 L C 2.540 179.167 176.870 -0.405 0.000 1.074 122 L CA 1.261 55.813 54.840 -0.479 0.000 0.745 122 L CB -1.346 40.360 42.059 -0.588 0.000 0.898 122 L HN 0.453 nan 8.230 nan 0.000 0.433 123 G N -1.048 107.507 108.800 -0.408 0.000 2.422 123 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 123 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 123 G C 1.732 176.466 174.900 -0.278 0.000 1.146 123 G CA 0.946 45.842 45.100 -0.340 0.000 0.769 123 G HN 0.336 nan 8.290 nan 0.000 0.547 124 S N 0.911 116.454 115.700 -0.262 0.000 2.368 124 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 124 S C 2.768 177.186 174.600 -0.303 0.000 1.030 124 S CA 1.197 59.263 58.200 -0.222 0.000 0.999 124 S CB -0.310 62.795 63.200 -0.159 0.000 0.844 124 S HN 0.579 nan 8.310 nan 0.000 0.459 125 A N 0.582 123.129 122.820 -0.455 0.000 1.897 125 A HA -0.000 4.319 4.320 -0.000 0.000 0.215 125 A C 2.254 179.320 177.584 -0.862 0.000 1.181 125 A CA 1.708 53.292 52.037 -0.756 0.000 0.620 125 A CB -0.895 17.391 19.000 -1.189 0.000 0.821 125 A HN 0.444 nan 8.150 nan 0.000 0.443 126 S N -0.790 114.432 115.700 -0.797 0.000 2.428 126 S HA -0.126 4.344 4.470 -0.000 0.000 0.230 126 S C 1.908 176.411 174.600 -0.163 0.000 1.014 126 S CA 1.327 59.306 58.200 -0.367 0.000 0.957 126 S CB -0.266 62.900 63.200 -0.057 0.000 0.784 126 S HN 0.679 nan 8.310 nan 0.000 0.499 127 Q N 0.263 119.951 119.800 -0.186 0.000 2.425 127 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 127 Q C 0.375 176.315 176.000 -0.100 0.000 0.933 127 Q CA 0.124 55.862 55.803 -0.108 0.000 0.939 127 Q CB 0.277 28.956 28.738 -0.099 0.000 1.044 127 Q HN 0.383 nan 8.270 nan 0.000 0.513 128 R N 0.661 121.077 120.500 -0.139 0.000 2.679 128 R HA 0.079 4.419 4.340 -0.000 0.000 0.269 128 R C 0.432 176.693 176.300 -0.064 0.000 1.076 128 R CA 0.491 56.525 56.100 -0.109 0.000 1.160 128 R CB 0.389 30.602 30.300 -0.145 0.000 1.054 128 R HN 0.190 nan 8.270 nan 0.000 0.507 129 Q N -0.186 119.589 119.800 -0.040 0.000 2.110 129 Q HA 0.145 4.485 4.340 -0.000 0.000 0.232 129 Q C -0.645 175.358 176.000 0.004 0.000 0.810 129 Q CA -0.004 55.793 55.803 -0.011 0.000 1.083 129 Q CB 1.739 30.472 28.738 -0.009 0.000 1.193 129 Q HN 0.470 nan 8.270 nan 0.000 0.471 130 T N -1.197 113.354 114.554 -0.006 0.000 2.889 130 T HA 0.581 4.931 4.350 -0.000 0.000 0.315 130 T C -0.103 174.602 174.700 0.008 0.000 1.291 130 T CA 0.459 62.570 62.100 0.018 0.000 1.028 130 T CB 1.350 70.227 68.868 0.015 0.000 1.235 130 T HN 0.480 nan 8.240 nan 0.000 0.491 131 G N 1.896 110.741 108.800 0.075 0.000 2.569 131 G HA2 0.308 4.268 3.960 -0.000 0.000 0.259 131 G HA3 0.308 4.268 3.960 -0.000 0.000 0.259 131 G C -0.050 174.723 174.900 -0.212 0.000 1.263 131 G CA -0.048 45.092 45.100 0.067 0.000 0.928 131 G HN 1.676 nan 8.290 nan 0.000 0.572 132 A N -1.248 121.295 122.820 -0.462 0.000 2.413 132 A HA 0.894 5.214 4.320 -0.000 0.000 0.307 132 A C -0.122 177.222 177.584 -0.401 0.000 1.087 132 A CA 0.690 52.342 52.037 -0.643 0.000 0.750 132 A CB 1.880 20.214 19.000 -1.110 0.000 1.296 132 A HN 1.837 nan 8.150 nan 0.000 0.423 133 S N -0.041 115.424 115.700 -0.393 0.000 2.532 133 S HA 0.705 5.175 4.470 -0.000 0.000 0.299 133 S C -0.343 174.000 174.600 -0.429 0.000 1.105 133 S CA -0.360 57.605 58.200 -0.393 0.000 1.018 133 S CB 1.413 64.342 63.200 -0.451 0.000 1.021 133 S HN 1.746 nan 8.310 nan 0.000 0.483 134 V N 0.178 119.794 119.914 -0.497 0.000 3.141 134 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 134 V C -1.684 174.008 176.094 -0.671 0.000 1.157 134 V CA -1.063 60.964 62.300 -0.456 0.000 1.041 134 V CB 1.562 33.306 31.823 -0.132 0.000 1.071 134 V HN 0.711 nan 8.190 nan 0.000 0.441 135 F N 0.944 120.824 119.950 -0.116 0.000 2.520 135 F HA 0.874 5.400 4.527 -0.000 0.000 0.322 135 F C 0.450 176.219 175.800 -0.052 0.000 1.103 135 F CA -0.408 57.535 58.000 -0.096 0.000 0.926 135 F CB 2.254 41.154 39.000 -0.166 0.000 1.154 135 F HN 0.889 nan 8.300 nan 0.000 0.453 136 A N 3.452 126.430 122.820 0.262 0.000 2.287 136 A HA 0.638 4.958 4.320 -0.000 0.000 0.317 136 A C -2.071 175.812 177.584 0.497 0.000 1.220 136 A CA -0.545 51.701 52.037 0.349 0.000 0.835 136 A CB 0.437 19.703 19.000 0.444 0.000 1.180 136 A HN 0.739 nan 8.150 nan 0.000 0.500 137 Y N 2.937 123.411 120.300 0.289 0.000 2.361 137 Y HA 0.331 4.881 4.550 -0.000 0.000 0.337 137 Y C 0.121 176.128 175.900 0.179 0.000 0.965 137 Y CA -0.615 57.652 58.100 0.279 0.000 1.091 137 Y CB 1.084 39.635 38.460 0.151 0.000 1.182 137 Y HN 0.786 nan 8.280 nan 0.000 0.450 138 H N 5.999 124.871 119.070 -0.331 0.000 3.046 138 H HA 0.359 4.914 4.556 -0.000 0.000 0.303 138 H C -0.715 174.429 175.328 -0.307 0.000 1.002 138 H CA 0.945 56.628 56.048 -0.608 0.000 1.460 138 H CB 0.216 29.613 29.762 -0.608 0.000 1.493 138 H HN 0.618 nan 8.280 nan 0.000 0.559 139 V N 3.381 123.173 119.914 -0.202 0.000 3.074 139 V HA 0.191 4.311 4.120 -0.000 0.000 0.314 139 V C 0.831 176.909 176.094 -0.026 0.000 1.117 139 V CA -1.006 61.316 62.300 0.037 0.000 1.014 139 V CB 1.782 33.724 31.823 0.198 0.000 1.057 139 V HN 0.576 nan 8.190 nan 0.000 0.438 140 L N 0.462 121.722 121.223 0.062 0.000 2.072 140 L HA 0.296 4.636 4.340 -0.000 0.000 0.205 140 L C 0.984 177.876 176.870 0.036 0.000 1.079 140 L CA 1.875 56.743 54.840 0.047 0.000 0.752 140 L CB -0.418 41.672 42.059 0.051 0.000 0.906 140 L HN 0.884 nan 8.230 nan 0.000 0.436 141 D N 0.040 120.486 120.400 0.076 0.000 2.607 141 D HA 0.213 4.853 4.640 -0.000 0.000 0.318 141 D C -1.809 174.567 176.300 0.128 0.000 1.212 141 D CA -1.073 52.967 54.000 0.067 0.000 0.861 141 D CB 0.938 41.757 40.800 0.031 0.000 1.064 141 D HN 0.213 nan 8.370 nan 0.000 0.500 142 P HA -0.179 nan 4.420 nan 0.000 0.219 142 P C 1.438 178.823 177.300 0.141 0.000 1.146 142 P CA 0.917 64.137 63.100 0.200 0.000 0.808 142 P CB 0.355 32.108 31.700 0.088 0.000 0.779 143 E N 1.359 121.589 120.200 0.050 0.000 2.273 143 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 143 E C 1.562 178.125 176.600 -0.062 0.000 1.002 143 E CA 1.118 57.521 56.400 0.004 0.000 0.828 143 E CB -0.777 28.917 29.700 -0.010 0.000 0.747 143 E HN 0.310 nan 8.360 nan 0.000 0.491 144 R N -0.737 119.652 120.500 -0.185 0.000 2.310 144 R HA 0.175 4.515 4.340 -0.000 0.000 0.202 144 R C 0.021 175.954 176.300 -0.612 0.000 0.933 144 R CA 0.254 56.090 56.100 -0.440 0.000 1.054 144 R CB 0.166 30.038 30.300 -0.713 0.000 0.985 144 R HN 0.210 nan 8.270 nan 0.000 0.489 145 Y N -1.846 118.516 120.300 0.103 0.000 2.805 145 Y HA 0.441 4.991 4.550 -0.000 0.000 0.323 145 Y C 0.869 176.845 175.900 0.126 0.000 1.279 145 Y CA -1.534 56.656 58.100 0.150 0.000 1.103 145 Y CB 0.769 39.369 38.460 0.233 0.000 1.324 145 Y HN -0.138 nan 8.280 nan 0.000 0.498 146 G N 0.660 109.675 108.800 0.357 0.000 2.378 146 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 146 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 146 G C -1.258 173.769 174.900 0.212 0.000 1.270 146 G CA -0.151 45.088 45.100 0.232 0.000 0.876 146 G HN 0.301 nan 8.290 nan 0.000 0.521 147 V N 3.246 123.245 119.914 0.142 0.000 2.448 147 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 147 V C 0.025 176.142 176.094 0.038 0.000 1.025 147 V CA -0.866 61.501 62.300 0.112 0.000 0.859 147 V CB 1.560 33.442 31.823 0.099 0.000 0.988 147 V HN 0.585 nan 8.190 nan 0.000 0.431 148 V N 5.110 125.023 119.914 -0.003 0.000 2.394 148 V HA 0.552 4.672 4.120 -0.000 0.000 0.282 148 V C -0.121 175.773 176.094 -0.334 0.000 1.031 148 V CA -0.147 62.030 62.300 -0.206 0.000 0.881 148 V CB 1.576 33.200 31.823 -0.332 0.000 0.982 148 V HN 1.030 nan 8.190 nan 0.000 0.451 149 E N 5.550 125.544 120.200 -0.343 0.000 2.179 149 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 149 E C -1.589 174.770 176.600 -0.402 0.000 0.945 149 E CA -0.586 55.669 56.400 -0.240 0.000 0.792 149 E CB 1.295 30.951 29.700 -0.074 0.000 1.125 149 E HN 0.638 nan 8.360 nan 0.000 0.397 150 F N 2.388 122.347 119.950 0.014 0.000 2.470 150 F HA 0.211 4.738 4.527 -0.000 0.000 0.329 150 F C 0.756 176.556 175.800 0.002 0.000 1.072 150 F CA -0.827 57.165 58.000 -0.013 0.000 0.989 150 F CB 0.990 39.957 39.000 -0.055 0.000 1.193 150 F HN 0.494 nan 8.300 nan 0.000 0.481 151 D N 0.230 120.747 120.400 0.194 0.000 2.440 151 D HA 0.059 4.698 4.640 -0.000 0.000 0.269 151 D C 0.772 177.132 176.300 0.100 0.000 1.249 151 D CA -0.279 53.789 54.000 0.113 0.000 1.055 151 D CB 0.385 41.229 40.800 0.073 0.000 1.104 151 D HN 0.303 nan 8.370 nan 0.000 0.561 152 Q N -0.612 119.226 119.800 0.063 0.000 2.224 152 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 152 Q C 1.980 177.995 176.000 0.025 0.000 0.970 152 Q CA 1.627 57.456 55.803 0.042 0.000 0.865 152 Q CB -0.809 27.948 28.738 0.032 0.000 0.922 152 Q HN 0.761 nan 8.270 nan 0.000 0.445 153 G N -0.676 108.141 108.800 0.029 0.000 2.920 153 G HA2 0.248 4.208 3.960 -0.000 0.000 0.208 153 G HA3 0.248 4.208 3.960 -0.000 0.000 0.208 153 G C 0.900 175.800 174.900 -0.000 0.000 1.159 153 G CA 0.421 45.528 45.100 0.013 0.000 0.784 153 G HN 0.482 nan 8.290 nan 0.000 0.535 154 G N -0.390 108.415 108.800 0.008 0.000 2.176 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 154 G C 0.388 175.323 174.900 0.058 0.000 0.979 154 G CA 0.399 45.459 45.100 -0.067 0.000 0.641 154 G HN 0.694 nan 8.290 nan 0.000 0.530 155 K N 1.011 121.494 120.400 0.138 0.000 2.205 155 K HA 0.686 5.006 4.320 -0.000 0.000 0.279 155 K C 0.712 177.464 176.600 0.253 0.000 1.027 155 K CA 0.069 56.458 56.287 0.170 0.000 0.932 155 K CB 0.846 33.398 32.500 0.086 0.000 1.032 155 K HN 0.594 nan 8.250 nan 0.000 0.466 156 A N 5.110 128.060 122.820 0.217 0.000 2.492 156 A HA 0.208 4.528 4.320 -0.000 0.000 0.254 156 A C 0.887 178.440 177.584 -0.051 0.000 1.091 156 A CA -0.200 51.812 52.037 -0.042 0.000 0.768 156 A CB -0.453 18.477 19.000 -0.116 0.000 1.028 156 A HN 0.890 nan 8.150 nan 0.000 0.498 157 I N 0.293 120.807 120.570 -0.093 0.000 4.403 157 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 157 I C 0.446 176.533 176.117 -0.049 0.000 1.327 157 I CA 0.382 61.657 61.300 -0.042 0.000 1.175 157 I CB 0.169 38.164 38.000 -0.008 0.000 1.165 157 I HN 0.533 nan 8.210 nan 0.000 0.413 158 S N 1.059 116.707 115.700 -0.086 0.000 2.570 158 S HA 0.792 5.261 4.470 -0.000 0.000 0.270 158 S C -1.273 173.283 174.600 -0.074 0.000 1.149 158 S CA -0.698 57.467 58.200 -0.058 0.000 0.837 158 S CB 2.215 65.395 63.200 -0.032 0.000 1.124 158 S HN 0.221 nan 8.310 nan 0.000 0.465 159 L N 1.124 122.327 121.223 -0.033 0.000 2.408 159 L HA 0.708 5.048 4.340 -0.000 0.000 0.268 159 L C -0.701 176.176 176.870 0.012 0.000 0.986 159 L CA -0.501 54.332 54.840 -0.012 0.000 0.820 159 L CB 2.219 44.282 42.059 0.006 0.000 1.303 159 L HN 0.785 nan 8.230 nan 0.000 0.411 160 E N 1.452 121.668 120.200 0.028 0.000 2.292 160 E HA 0.325 4.675 4.350 -0.000 0.000 0.272 160 E C -1.502 175.132 176.600 0.057 0.000 0.881 160 E CA -0.889 55.532 56.400 0.036 0.000 0.754 160 E CB 3.223 32.941 29.700 0.030 0.000 1.201 160 E HN 0.408 nan 8.360 nan 0.000 0.425 161 E N 2.753 122.986 120.200 0.054 0.000 2.167 161 E HA 0.108 4.458 4.350 -0.000 0.000 0.284 161 E C -0.978 175.653 176.600 0.052 0.000 1.016 161 E CA -0.309 56.132 56.400 0.068 0.000 0.817 161 E CB 0.376 30.113 29.700 0.061 0.000 1.080 161 E HN 0.386 nan 8.360 nan 0.000 0.397 162 K N 3.694 124.130 120.400 0.060 0.000 3.451 162 K HA -0.139 4.181 4.320 -0.000 0.000 0.273 162 K C -2.219 174.393 176.600 0.020 0.000 0.944 162 K CA 0.531 56.834 56.287 0.027 0.000 0.734 162 K CB -1.381 31.120 32.500 0.001 0.000 1.437 162 K HN 0.534 nan 8.250 nan 0.000 0.454 163 P HA 0.012 nan 4.420 nan 0.000 0.275 163 P C 1.032 178.341 177.300 0.015 0.000 1.227 163 P CA -0.177 62.937 63.100 0.023 0.000 0.781 163 P CB 0.724 32.442 31.700 0.030 0.000 0.906 164 L N 1.271 122.500 121.223 0.010 0.000 2.141 164 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 164 L C 0.948 177.824 176.870 0.011 0.000 1.094 164 L CA 1.594 56.438 54.840 0.006 0.000 0.763 164 L CB -0.377 41.685 42.059 0.005 0.000 0.908 164 L HN 0.446 nan 8.230 nan 0.000 0.437 165 E N 0.129 120.338 120.200 0.016 0.000 2.683 165 E HA 0.257 4.607 4.350 -0.000 0.000 0.224 165 E C -2.283 174.332 176.600 0.025 0.000 1.046 165 E CA -1.894 54.517 56.400 0.019 0.000 0.811 165 E CB 0.900 30.611 29.700 0.018 0.000 1.296 165 E HN 0.051 nan 8.360 nan 0.000 0.421 166 P HA -0.012 nan 4.420 nan 0.000 0.266 166 P C 0.251 177.576 177.300 0.042 0.000 1.195 166 P CA 0.005 63.128 63.100 0.039 0.000 0.768 166 P CB 0.906 32.632 31.700 0.043 0.000 0.838 167 K N 0.280 120.708 120.400 0.046 0.000 2.400 167 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 167 K C 0.766 177.414 176.600 0.080 0.000 1.033 167 K CA 0.492 56.810 56.287 0.052 0.000 1.021 167 K CB 0.184 32.707 32.500 0.039 0.000 0.808 167 K HN 0.657 nan 8.250 nan 0.000 0.505 168 S N -1.408 114.347 115.700 0.092 0.000 2.672 168 S HA 0.261 4.731 4.470 -0.000 0.000 0.271 168 S C -0.526 174.110 174.600 0.060 0.000 1.171 168 S CA -1.032 57.251 58.200 0.137 0.000 0.817 168 S CB 0.754 64.122 63.200 0.280 0.000 1.150 168 S HN -0.059 nan 8.310 nan 0.000 0.478 169 N N -0.176 118.500 118.700 -0.040 0.000 2.268 169 N HA 0.198 4.938 4.740 -0.000 0.000 0.204 169 N C -1.285 173.913 175.510 -0.521 0.000 1.124 169 N CA 0.210 53.038 53.050 -0.371 0.000 0.838 169 N CB -0.149 37.888 38.487 -0.749 0.000 0.994 169 N HN 0.541 nan 8.380 nan 0.000 0.489 170 Y N 1.094 121.406 120.300 0.020 0.000 2.425 170 Y HA 0.406 4.956 4.550 -0.000 0.000 0.347 170 Y C 0.603 176.576 175.900 0.122 0.000 0.976 170 Y CA -0.802 57.370 58.100 0.120 0.000 1.190 170 Y CB 0.838 39.482 38.460 0.307 0.000 1.136 170 Y HN -0.060 nan 8.280 nan 0.000 0.517 171 A N 3.341 126.291 122.820 0.218 0.000 2.310 171 A HA 0.588 4.907 4.320 -0.000 0.000 0.299 171 A C -0.600 177.034 177.584 0.082 0.000 1.147 171 A CA -0.697 51.450 52.037 0.183 0.000 0.818 171 A CB 0.429 19.524 19.000 0.158 0.000 1.096 171 A HN 0.540 nan 8.150 nan 0.000 0.495 172 V N 3.464 123.414 119.914 0.061 0.000 2.405 172 V HA 0.253 4.372 4.120 -0.000 0.000 0.264 172 V C 1.216 177.178 176.094 -0.221 0.000 1.048 172 V CA 0.212 62.505 62.300 -0.011 0.000 0.966 172 V CB 0.203 32.095 31.823 0.114 0.000 1.015 172 V HN 1.085 nan 8.190 nan 0.000 0.477 173 T N 2.067 116.286 114.554 -0.558 0.000 2.766 173 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 173 T C 1.017 175.441 174.700 -0.461 0.000 1.024 173 T CA 0.026 61.486 62.100 -1.067 0.000 1.018 173 T CB 1.197 69.170 68.868 -1.491 0.000 1.002 173 T HN 0.809 nan 8.240 nan 0.000 0.532 174 G N 0.734 109.453 108.800 -0.135 0.000 3.455 174 G HA2 0.450 4.410 3.960 -0.000 0.000 0.250 174 G HA3 0.450 4.410 3.960 -0.000 0.000 0.250 174 G C -0.604 174.189 174.900 -0.177 0.000 1.071 174 G CA -0.346 44.753 45.100 -0.002 0.000 1.812 174 G HN 0.688 nan 8.290 nan 0.000 0.643 175 L N 0.473 121.286 121.223 -0.683 0.000 2.470 175 L HA 0.714 5.054 4.340 -0.000 0.000 0.268 175 L C -1.891 174.493 176.870 -0.810 0.000 0.964 175 L CA -1.672 52.882 54.840 -0.477 0.000 0.839 175 L CB 1.456 43.411 42.059 -0.174 0.000 1.276 175 L HN 0.200 nan 8.230 nan 0.000 0.403 176 Y N 4.587 124.793 120.300 -0.156 0.000 2.396 176 Y HA 0.634 5.184 4.550 -0.000 0.000 0.332 176 Y C -1.057 174.502 175.900 -0.568 0.000 1.034 176 Y CA -0.635 57.288 58.100 -0.296 0.000 1.057 176 Y CB 1.853 40.252 38.460 -0.101 0.000 1.220 176 Y HN 0.385 nan 8.280 nan 0.000 0.440 177 F N 2.759 122.425 119.950 -0.473 0.000 2.458 177 F HA 0.622 5.149 4.527 -0.000 0.000 0.336 177 F C -0.834 174.542 175.800 -0.706 0.000 1.114 177 F CA -1.227 56.538 58.000 -0.392 0.000 0.987 177 F CB 1.174 40.013 39.000 -0.267 0.000 1.130 177 F HN 0.346 nan 8.300 nan 0.000 0.458 178 Y N 1.018 121.366 120.300 0.081 0.000 2.477 178 Y HA 0.332 4.881 4.550 -0.000 0.000 0.347 178 Y C -0.089 175.836 175.900 0.042 0.000 0.981 178 Y CA -1.442 56.634 58.100 -0.041 0.000 1.033 178 Y CB 1.475 39.885 38.460 -0.083 0.000 1.245 178 Y HN 0.597 nan 8.280 nan 0.000 0.455 179 D N -0.192 120.338 120.400 0.217 0.000 2.453 179 D HA 0.042 4.682 4.640 -0.000 0.000 0.282 179 D C 0.434 176.840 176.300 0.176 0.000 1.222 179 D CA -0.209 53.894 54.000 0.173 0.000 1.079 179 D CB 0.378 41.269 40.800 0.151 0.000 1.128 179 D HN 0.634 nan 8.370 nan 0.000 0.568 180 Q N -1.286 118.583 119.800 0.115 0.000 2.515 180 Q HA -0.056 4.284 4.340 -0.000 0.000 0.212 180 Q C 1.643 177.669 176.000 0.043 0.000 0.970 180 Q CA 0.576 56.422 55.803 0.072 0.000 0.941 180 Q CB -0.055 28.708 28.738 0.042 0.000 0.998 180 Q HN 0.485 nan 8.270 nan 0.000 0.518 181 Q N -0.418 119.420 119.800 0.063 0.000 2.432 181 Q HA -0.031 4.308 4.340 -0.000 0.000 0.205 181 Q C 2.029 177.950 176.000 -0.132 0.000 0.945 181 Q CA 0.390 56.162 55.803 -0.052 0.000 0.924 181 Q CB 0.258 28.909 28.738 -0.144 0.000 1.016 181 Q HN 0.186 nan 8.270 nan 0.000 0.503 182 V N -0.075 119.784 119.914 -0.092 0.000 2.453 182 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 182 V C 1.969 177.866 176.094 -0.328 0.000 1.048 182 V CA 1.219 63.307 62.300 -0.354 0.000 1.049 182 V CB -0.012 31.335 31.823 -0.794 0.000 0.672 182 V HN 0.168 nan 8.190 nan 0.000 0.457 183 V N 0.551 120.377 119.914 -0.147 0.000 2.255 183 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 183 V C 2.362 178.420 176.094 -0.059 0.000 1.051 183 V CA 2.571 64.852 62.300 -0.032 0.000 1.018 183 V CB -0.834 31.019 31.823 0.050 0.000 0.641 183 V HN 0.575 nan 8.190 nan 0.000 0.445 184 D N -0.300 120.055 120.400 -0.076 0.000 2.178 184 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 184 D C 1.970 178.206 176.300 -0.106 0.000 0.980 184 D CA 1.167 55.121 54.000 -0.076 0.000 0.842 184 D CB -0.192 40.563 40.800 -0.074 0.000 0.948 184 D HN 0.424 nan 8.370 nan 0.000 0.472 185 I N 0.628 121.100 120.570 -0.165 0.000 2.353 185 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 185 I C 2.346 178.381 176.117 -0.136 0.000 1.119 185 I CA 0.781 61.972 61.300 -0.182 0.000 1.417 185 I CB -0.045 37.784 38.000 -0.285 0.000 1.078 185 I HN -0.072 nan 8.210 nan 0.000 0.421 186 A N 0.677 123.417 122.820 -0.133 0.000 1.930 186 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 186 A C 2.313 179.881 177.584 -0.027 0.000 1.175 186 A CA 1.178 53.175 52.037 -0.066 0.000 0.627 186 A CB -0.500 18.498 19.000 -0.004 0.000 0.815 186 A HN 0.286 nan 8.150 nan 0.000 0.443 187 R N -0.463 120.022 120.500 -0.026 0.000 2.241 187 R HA -0.090 4.249 4.340 -0.000 0.000 0.224 187 R C 0.315 176.600 176.300 -0.024 0.000 1.101 187 R CA 1.216 57.307 56.100 -0.015 0.000 0.995 187 R CB -0.100 30.192 30.300 -0.014 0.000 0.870 187 R HN 0.403 nan 8.270 nan 0.000 0.463 188 D N -0.433 119.943 120.400 -0.038 0.000 2.398 188 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 188 D C 0.140 176.420 176.300 -0.033 0.000 1.094 188 D CA 0.121 54.099 54.000 -0.037 0.000 0.839 188 D CB 0.430 41.201 40.800 -0.050 0.000 0.963 188 D HN 0.060 nan 8.370 nan 0.000 0.506 189 L N 1.105 122.309 121.223 -0.031 0.000 2.436 189 L HA 0.200 4.540 4.340 -0.000 0.000 0.265 189 L C 0.749 177.610 176.870 -0.015 0.000 1.168 189 L CA -0.072 54.753 54.840 -0.025 0.000 0.815 189 L CB 0.717 42.762 42.059 -0.023 0.000 1.109 189 L HN -0.330 nan 8.230 nan 0.000 0.462 190 K N 2.154 122.547 120.400 -0.012 0.000 2.208 190 K HA 0.505 4.825 4.320 -0.000 0.000 0.247 190 K C -2.395 174.203 176.600 -0.003 0.000 0.953 190 K CA -1.982 54.301 56.287 -0.007 0.000 0.837 190 K CB 1.193 33.689 32.500 -0.007 0.000 1.131 190 K HN 0.216 nan 8.250 nan 0.000 0.431 191 P HA -0.042 nan 4.420 nan 0.000 0.267 191 P C -0.012 177.290 177.300 0.003 0.000 1.200 191 P CA 0.145 63.247 63.100 0.003 0.000 0.772 191 P CB 0.454 32.156 31.700 0.004 0.000 0.855 192 S N 3.250 118.953 115.700 0.006 0.000 2.641 192 S HA 0.285 4.755 4.470 -0.000 0.000 0.261 192 S C -1.580 173.024 174.600 0.006 0.000 1.257 192 S CA -0.858 57.346 58.200 0.006 0.000 0.983 192 S CB -0.318 62.888 63.200 0.010 0.000 0.990 192 S HN 0.260 nan 8.310 nan 0.000 0.572 193 P HA -0.002 nan 4.420 nan 0.000 0.220 193 P C 1.050 178.353 177.300 0.005 0.000 1.148 193 P CA 0.997 64.099 63.100 0.005 0.000 0.803 193 P CB -0.046 31.657 31.700 0.005 0.000 0.782 194 R N -1.123 119.381 120.500 0.006 0.000 2.328 194 R HA 0.106 4.446 4.340 -0.000 0.000 0.207 194 R C 1.271 177.575 176.300 0.006 0.000 1.056 194 R CA 0.786 56.890 56.100 0.006 0.000 1.016 194 R CB -0.751 29.554 30.300 0.008 0.000 0.872 194 R HN 0.195 nan 8.270 nan 0.000 0.471 195 G N 1.356 110.160 108.800 0.007 0.000 2.160 195 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 195 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 195 G C -0.426 174.480 174.900 0.009 0.000 1.022 195 G CA 0.072 45.176 45.100 0.007 0.000 0.741 195 G HN 0.364 nan 8.290 nan 0.000 0.508 196 E N -0.732 119.474 120.200 0.010 0.000 2.312 196 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 196 E C -0.146 176.461 176.600 0.012 0.000 0.894 196 E CA -1.083 55.325 56.400 0.013 0.000 0.773 196 E CB 1.866 31.577 29.700 0.018 0.000 1.241 196 E HN 0.171 nan 8.360 nan 0.000 0.432 197 L N 2.684 123.915 121.223 0.013 0.000 2.295 197 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 197 L C 0.228 177.107 176.870 0.015 0.000 1.079 197 L CA -0.299 54.548 54.840 0.012 0.000 0.830 197 L CB 0.172 42.240 42.059 0.014 0.000 1.200 197 L HN 0.236 nan 8.230 nan 0.000 0.438 198 E N 2.816 123.023 120.200 0.011 0.000 2.227 198 E HA 0.055 4.405 4.350 -0.000 0.000 0.282 198 E C 0.825 177.424 176.600 -0.002 0.000 1.015 198 E CA -0.453 55.955 56.400 0.014 0.000 0.823 198 E CB 2.509 32.221 29.700 0.020 0.000 1.081 198 E HN 0.429 nan 8.360 nan 0.000 0.396 199 I N 3.078 123.637 120.570 -0.018 0.000 2.361 199 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 199 I C 1.866 177.963 176.117 -0.032 0.000 1.133 199 I CA 1.723 62.971 61.300 -0.085 0.000 1.413 199 I CB -0.304 37.531 38.000 -0.276 0.000 1.073 199 I HN 0.464 nan 8.210 nan 0.000 0.424 200 T N 0.424 114.990 114.554 0.019 0.000 2.759 200 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 200 T C 1.508 176.231 174.700 0.038 0.000 1.042 200 T CA 1.677 63.809 62.100 0.052 0.000 1.140 200 T CB -0.332 68.577 68.868 0.069 0.000 0.864 200 T HN 0.361 nan 8.240 nan 0.000 0.455 201 D N 0.710 121.121 120.400 0.018 0.000 2.178 201 D HA -0.039 4.600 4.640 -0.000 0.000 0.202 201 D C 2.217 178.517 176.300 0.000 0.000 0.974 201 D CA 0.510 54.514 54.000 0.006 0.000 0.841 201 D CB -0.463 40.333 40.800 -0.006 0.000 0.953 201 D HN 0.228 nan 8.370 nan 0.000 0.478 202 V N 1.637 121.545 119.914 -0.010 0.000 2.295 202 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 202 V C 2.013 178.191 176.094 0.141 0.000 1.049 202 V CA 1.484 63.775 62.300 -0.016 0.000 1.024 202 V CB -0.427 31.317 31.823 -0.131 0.000 0.648 202 V HN 0.159 nan 8.190 nan 0.000 0.447 203 N N -0.012 118.779 118.700 0.153 0.000 2.244 203 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 203 N C 1.944 177.550 175.510 0.161 0.000 1.016 203 N CA 1.135 54.311 53.050 0.211 0.000 0.866 203 N CB -0.434 38.146 38.487 0.155 0.000 0.980 203 N HN 0.442 nan 8.380 nan 0.000 0.430 204 R N 0.871 121.426 120.500 0.092 0.000 2.081 204 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 204 R C 1.982 178.311 176.300 0.047 0.000 1.131 204 R CA 1.306 57.440 56.100 0.056 0.000 0.960 204 R CB -0.158 30.158 30.300 0.027 0.000 0.856 204 R HN 0.165 nan 8.270 nan 0.000 0.436 205 A N -0.128 122.705 122.820 0.022 0.000 1.940 205 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 205 A C 1.892 179.450 177.584 -0.044 0.000 1.176 205 A CA 1.282 53.288 52.037 -0.051 0.000 0.631 205 A CB -0.750 18.169 19.000 -0.136 0.000 0.814 205 A HN 0.492 nan 8.150 nan 0.000 0.446 206 Y N -1.186 119.108 120.300 -0.010 0.000 2.200 206 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 206 Y C 2.260 178.159 175.900 -0.002 0.000 1.137 206 Y CA 1.291 59.393 58.100 0.004 0.000 1.163 206 Y CB -0.260 38.223 38.460 0.038 0.000 0.988 206 Y HN 0.347 nan 8.280 nan 0.000 0.518 207 L N 0.624 121.941 121.223 0.157 0.000 2.017 207 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 207 L C 1.956 178.854 176.870 0.047 0.000 1.073 207 L CA 1.884 56.772 54.840 0.079 0.000 0.745 207 L CB -0.660 41.426 42.059 0.046 0.000 0.894 207 L HN 0.180 nan 8.230 nan 0.000 0.432 208 E N -0.602 119.616 120.200 0.031 0.000 2.171 208 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 208 E C 1.867 178.469 176.600 0.004 0.000 0.997 208 E CA 1.430 57.835 56.400 0.008 0.000 0.810 208 E CB -0.100 29.595 29.700 -0.009 0.000 0.738 208 E HN 0.481 nan 8.360 nan 0.000 0.467 209 R N -0.616 119.889 120.500 0.008 0.000 2.334 209 R HA 0.127 4.467 4.340 -0.000 0.000 0.220 209 R C 0.764 177.080 176.300 0.026 0.000 0.917 209 R CA 0.409 56.512 56.100 0.005 0.000 1.073 209 R CB 0.586 30.876 30.300 -0.016 0.000 1.056 209 R HN 0.169 nan 8.270 nan 0.000 0.506 210 G N 1.684 110.506 108.800 0.037 0.000 2.273 210 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.280 210 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.280 210 G C 0.272 175.204 174.900 0.052 0.000 1.047 210 G CA 0.261 45.383 45.100 0.038 0.000 0.869 210 G HN 0.464 nan 8.290 nan 0.000 0.502 211 Q N -1.517 118.341 119.800 0.096 0.000 2.135 211 Q HA 0.413 4.753 4.340 -0.000 0.000 0.231 211 Q C 0.138 176.203 176.000 0.108 0.000 0.817 211 Q CA -0.464 55.416 55.803 0.129 0.000 1.073 211 Q CB 0.975 29.845 28.738 0.219 0.000 1.176 211 Q HN 0.407 nan 8.270 nan 0.000 0.478 212 L N 0.886 122.146 121.223 0.061 0.000 2.280 212 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 212 L C -0.565 176.273 176.870 -0.055 0.000 1.023 212 L CA -0.195 54.634 54.840 -0.019 0.000 0.819 212 L CB 1.802 43.876 42.059 0.025 0.000 1.212 212 L HN -0.136 nan 8.230 nan 0.000 0.420 213 S N 4.708 120.338 115.700 -0.117 0.000 2.430 213 S HA 0.531 5.001 4.470 -0.000 0.000 0.289 213 S C -0.546 173.967 174.600 -0.145 0.000 1.143 213 S CA -0.603 57.527 58.200 -0.118 0.000 1.067 213 S CB 0.359 63.464 63.200 -0.159 0.000 0.964 213 S HN 0.456 nan 8.310 nan 0.000 0.485 214 V N 6.684 126.560 119.914 -0.062 0.000 2.348 214 V HA 0.403 4.523 4.120 -0.000 0.000 0.270 214 V C 0.039 176.133 176.094 -0.001 0.000 1.037 214 V CA -0.601 61.684 62.300 -0.026 0.000 0.872 214 V CB 0.977 32.853 31.823 0.089 0.000 1.002 214 V HN 0.778 nan 8.190 nan 0.000 0.464 215 E N 4.289 124.444 120.200 -0.075 0.000 2.191 215 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 215 E C -0.502 176.192 176.600 0.157 0.000 0.972 215 E CA -0.825 55.589 56.400 0.024 0.000 0.804 215 E CB 2.501 32.217 29.700 0.028 0.000 1.110 215 E HN 0.349 nan 8.360 nan 0.000 0.394 216 I N 2.657 123.295 120.570 0.112 0.000 2.533 216 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 216 I C 0.647 176.901 176.117 0.230 0.000 1.109 216 I CA 0.066 61.451 61.300 0.142 0.000 1.412 216 I CB 0.082 38.092 38.000 0.016 0.000 1.396 216 I HN 0.453 nan 8.210 nan 0.000 0.543 217 M N 6.322 126.100 119.600 0.297 0.000 2.080 217 M HA 0.421 4.900 4.480 -0.000 0.000 0.350 217 M C 0.473 177.047 176.300 0.458 0.000 1.143 217 M CA -0.395 55.074 55.300 0.280 0.000 1.064 217 M CB 0.539 33.243 32.600 0.173 0.000 1.429 217 M HN 0.703 nan 8.290 nan 0.000 0.418 218 G N 3.653 112.735 108.800 0.469 0.000 2.664 218 G HA2 0.064 4.024 3.960 -0.000 0.000 0.242 218 G HA3 0.064 4.024 3.960 -0.000 0.000 0.242 218 G C 0.766 175.851 174.900 0.308 0.000 1.225 218 G CA -0.577 44.721 45.100 0.330 0.000 0.849 218 G HN 0.983 nan 8.290 nan 0.000 0.581 219 R N -0.026 120.538 120.500 0.108 0.000 2.200 219 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 219 R C 2.098 178.469 176.300 0.117 0.000 1.127 219 R CA 1.463 57.577 56.100 0.022 0.000 0.989 219 R CB -0.655 29.617 30.300 -0.046 0.000 0.869 219 R HN 0.506 nan 8.270 nan 0.000 0.459 220 G N 0.380 109.234 108.800 0.090 0.000 2.470 220 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 220 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 220 G C -0.034 174.863 174.900 -0.005 0.000 1.121 220 G CA 0.212 45.317 45.100 0.008 0.000 0.766 220 G HN 0.288 nan 8.290 nan 0.000 0.553 221 Y N 0.080 120.523 120.300 0.240 0.000 2.307 221 Y HA 0.532 5.082 4.550 -0.000 0.000 0.324 221 Y C 0.567 176.677 175.900 0.351 0.000 1.238 221 Y CA -0.772 57.477 58.100 0.248 0.000 1.280 221 Y CB 1.456 40.044 38.460 0.214 0.000 1.248 221 Y HN 0.087 nan 8.280 nan 0.000 0.508 222 A N 2.875 125.965 122.820 0.450 0.000 2.252 222 A HA 0.353 4.673 4.320 -0.000 0.000 0.309 222 A C -1.693 175.893 177.584 0.003 0.000 1.285 222 A CA -0.415 51.745 52.037 0.204 0.000 0.900 222 A CB -0.193 18.804 19.000 -0.005 0.000 1.157 222 A HN 0.768 nan 8.150 nan 0.000 0.536 223 W N 5.201 126.201 121.300 -0.501 0.000 2.362 223 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 223 W C -1.735 174.428 176.519 -0.592 0.000 1.024 223 W CA -0.985 55.871 57.345 -0.814 0.000 1.270 223 W CB 0.645 29.313 29.460 -1.320 0.000 1.273 223 W HN 0.535 nan 8.180 nan 0.000 0.424 224 L N 5.591 126.278 121.223 -0.893 0.000 2.319 224 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 224 L C -0.520 175.816 176.870 -0.889 0.000 1.011 224 L CA -1.110 53.210 54.840 -0.866 0.000 0.818 224 L CB 2.159 43.881 42.059 -0.562 0.000 1.316 224 L HN 0.475 nan 8.230 nan 0.000 0.432 225 D N -2.315 117.673 120.400 -0.686 0.000 2.671 225 D HA 0.334 4.973 4.640 -0.000 0.000 0.232 225 D C -0.071 176.072 176.300 -0.261 0.000 1.114 225 D CA -0.610 53.135 54.000 -0.425 0.000 0.858 225 D CB 1.907 42.500 40.800 -0.345 0.000 1.544 225 D HN 0.517 nan 8.370 nan 0.000 0.471 226 T N -1.011 113.437 114.554 -0.176 0.000 3.284 226 T HA 0.337 4.687 4.350 -0.000 0.000 0.249 226 T C 1.416 176.060 174.700 -0.094 0.000 0.944 226 T CA -0.217 61.806 62.100 -0.127 0.000 0.919 226 T CB -0.126 68.683 68.868 -0.098 0.000 1.089 226 T HN 0.544 nan 8.240 nan 0.000 0.576 227 G N 1.693 110.433 108.800 -0.100 0.000 2.484 227 G HA2 0.154 4.114 3.960 -0.000 0.000 0.218 227 G HA3 0.154 4.114 3.960 -0.000 0.000 0.218 227 G C 0.788 175.604 174.900 -0.140 0.000 1.130 227 G CA 0.730 45.774 45.100 -0.093 0.000 0.784 227 G HN 0.758 nan 8.290 nan 0.000 0.543 228 T N -4.324 110.143 114.554 -0.146 0.000 2.942 228 T HA 0.422 4.772 4.350 -0.000 0.000 0.289 228 T C 0.845 175.459 174.700 -0.143 0.000 1.044 228 T CA -0.521 61.460 62.100 -0.198 0.000 1.023 228 T CB 1.734 70.517 68.868 -0.141 0.000 1.123 228 T HN 0.233 nan 8.240 nan 0.000 0.512 229 H N 0.139 119.189 119.070 -0.033 0.000 2.352 229 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 229 H C 1.524 176.834 175.328 -0.030 0.000 1.097 229 H CA 1.950 57.984 56.048 -0.024 0.000 1.311 229 H CB 0.094 29.848 29.762 -0.015 0.000 1.377 229 H HN 0.612 nan 8.280 nan 0.000 0.504 230 D N -0.311 120.141 120.400 0.086 0.000 2.178 230 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 230 D C 2.360 178.653 176.300 -0.011 0.000 0.974 230 D CA 1.478 55.497 54.000 0.032 0.000 0.841 230 D CB -0.255 40.554 40.800 0.015 0.000 0.953 230 D HN 0.433 nan 8.370 nan 0.000 0.478 231 S N 0.249 115.924 115.700 -0.042 0.000 2.436 231 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 231 S C 1.970 176.516 174.600 -0.090 0.000 1.014 231 S CA 0.091 58.239 58.200 -0.085 0.000 0.950 231 S CB -0.255 62.875 63.200 -0.117 0.000 0.784 231 S HN 0.140 nan 8.310 nan 0.000 0.504 232 L N 1.172 122.362 121.223 -0.056 0.000 2.027 232 L HA 0.169 4.509 4.340 -0.000 0.000 0.206 232 L C 2.219 179.073 176.870 -0.027 0.000 1.074 232 L CA 1.584 56.397 54.840 -0.045 0.000 0.745 232 L CB -1.016 41.039 42.059 -0.006 0.000 0.898 232 L HN 0.415 nan 8.230 nan 0.000 0.433 233 L N -0.226 120.996 121.223 -0.002 0.000 1.994 233 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 233 L C 2.413 179.279 176.870 -0.005 0.000 1.071 233 L CA 1.866 56.710 54.840 0.007 0.000 0.745 233 L CB -0.770 41.299 42.059 0.016 0.000 0.892 233 L HN 0.396 nan 8.230 nan 0.000 0.431 234 E N -0.518 119.669 120.200 -0.022 0.000 2.085 234 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 234 E C 2.155 178.738 176.600 -0.028 0.000 0.994 234 E CA 1.265 57.650 56.400 -0.025 0.000 0.801 234 E CB -0.315 29.355 29.700 -0.050 0.000 0.743 234 E HN 0.677 nan 8.360 nan 0.000 0.453 235 A N 0.788 123.560 122.820 -0.080 0.000 1.933 235 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 235 A C 2.364 179.932 177.584 -0.027 0.000 1.175 235 A CA 1.734 53.706 52.037 -0.107 0.000 0.628 235 A CB -1.057 17.826 19.000 -0.195 0.000 0.814 235 A HN 0.392 nan 8.150 nan 0.000 0.444 236 G N -0.796 107.998 108.800 -0.010 0.000 2.421 236 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 236 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 236 G C 1.602 176.493 174.900 -0.016 0.000 1.171 236 G CA 1.020 46.150 45.100 0.049 0.000 0.775 236 G HN 0.636 nan 8.290 nan 0.000 0.543 237 Q N -0.862 118.926 119.800 -0.020 0.000 2.084 237 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 237 Q C 2.211 178.154 176.000 -0.096 0.000 0.978 237 Q CA 1.106 56.866 55.803 -0.072 0.000 0.844 237 Q CB -0.277 28.446 28.738 -0.026 0.000 0.898 237 Q HN 0.500 nan 8.270 nan 0.000 0.426 238 F N 1.189 121.036 119.950 -0.172 0.000 2.075 238 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 238 F C 1.903 177.558 175.800 -0.241 0.000 1.113 238 F CA 1.168 59.054 58.000 -0.190 0.000 1.218 238 F CB -0.062 38.833 39.000 -0.175 0.000 0.984 238 F HN 0.003 nan 8.300 nan 0.000 0.472 239 I N 0.646 121.199 120.570 -0.029 0.000 2.226 239 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 239 I C 2.712 178.615 176.117 -0.356 0.000 1.100 239 I CA 1.505 62.738 61.300 -0.112 0.000 1.374 239 I CB -2.080 35.976 38.000 0.093 0.000 1.057 239 I HN 0.252 nan 8.210 nan 0.000 0.413 240 A N -0.023 122.420 122.820 -0.628 0.000 1.933 240 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 240 A C 2.428 179.708 177.584 -0.507 0.000 1.175 240 A CA 2.247 53.672 52.037 -1.020 0.000 0.628 240 A CB -0.951 17.348 19.000 -1.167 0.000 0.814 240 A HN 0.391 nan 8.150 nan 0.000 0.444 241 T N 0.260 114.569 114.554 -0.409 0.000 2.777 241 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 241 T C 1.816 176.330 174.700 -0.311 0.000 1.040 241 T CA 1.347 63.253 62.100 -0.322 0.000 1.141 241 T CB -0.329 68.343 68.868 -0.326 0.000 0.868 241 T HN 0.374 nan 8.240 nan 0.000 0.444 242 L N 0.686 121.670 121.223 -0.397 0.000 1.994 242 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 242 L C 2.739 179.502 176.870 -0.177 0.000 1.071 242 L CA 1.543 56.195 54.840 -0.314 0.000 0.745 242 L CB -0.585 41.228 42.059 -0.411 0.000 0.892 242 L HN 0.327 nan 8.230 nan 0.000 0.431 243 E N 0.004 120.103 120.200 -0.168 0.000 2.085 243 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 243 E C 1.861 178.418 176.600 -0.072 0.000 0.994 243 E CA 1.204 57.550 56.400 -0.091 0.000 0.801 243 E CB -0.158 29.523 29.700 -0.031 0.000 0.743 243 E HN 0.443 nan 8.360 nan 0.000 0.453 244 N N 0.463 119.105 118.700 -0.097 0.000 2.354 244 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 244 N C 1.714 177.192 175.510 -0.053 0.000 1.021 244 N CA 0.636 53.650 53.050 -0.059 0.000 0.887 244 N CB -0.054 38.388 38.487 -0.075 0.000 0.974 244 N HN -0.010 nan 8.380 nan 0.000 0.437 245 R N 1.308 121.764 120.500 -0.075 0.000 2.073 245 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 245 R C 1.651 177.934 176.300 -0.028 0.000 1.120 245 R CA 1.522 57.589 56.100 -0.055 0.000 0.967 245 R CB -0.185 30.068 30.300 -0.078 0.000 0.862 245 R HN 0.308 nan 8.270 nan 0.000 0.436 246 Q N -1.674 118.112 119.800 -0.023 0.000 2.391 246 Q HA 0.232 4.572 4.340 -0.000 0.000 0.211 246 Q C 0.702 176.717 176.000 0.025 0.000 0.908 246 Q CA 0.532 56.340 55.803 0.008 0.000 0.920 246 Q CB 0.690 29.442 28.738 0.023 0.000 1.056 246 Q HN 0.545 nan 8.270 nan 0.000 0.523 247 G N 1.376 110.183 108.800 0.012 0.000 2.168 247 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 247 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 247 G C -0.105 174.838 174.900 0.071 0.000 0.997 247 G CA 0.302 45.422 45.100 0.034 0.000 0.708 247 G HN 0.196 nan 8.290 nan 0.000 0.520 248 L N -1.017 120.225 121.223 0.032 0.000 2.333 248 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 248 L C 0.379 177.172 176.870 -0.128 0.000 1.010 248 L CA -1.098 53.778 54.840 0.059 0.000 0.818 248 L CB 1.869 44.006 42.059 0.130 0.000 1.306 248 L HN -0.037 nan 8.230 nan 0.000 0.430 249 K N 0.874 121.124 120.400 -0.250 0.000 2.207 249 K HA 0.556 4.876 4.320 -0.000 0.000 0.255 249 K C -1.166 175.445 176.600 0.019 0.000 0.941 249 K CA -0.751 55.395 56.287 -0.235 0.000 0.825 249 K CB 2.486 34.624 32.500 -0.603 0.000 1.119 249 K HN 0.213 nan 8.250 nan 0.000 0.430 250 V N 2.218 122.187 119.914 0.091 0.000 2.498 250 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 250 V C 0.514 176.658 176.094 0.084 0.000 1.048 250 V CA -0.030 62.375 62.300 0.174 0.000 0.967 250 V CB 0.742 32.738 31.823 0.289 0.000 0.988 250 V HN 1.046 nan 8.190 nan 0.000 0.473 251 A N 3.730 126.599 122.820 0.082 0.000 2.846 251 A HA -0.192 4.128 4.320 -0.000 0.000 0.287 251 A C 0.397 177.968 177.584 -0.021 0.000 1.469 251 A CA 0.416 52.439 52.037 -0.022 0.000 0.757 251 A CB -2.188 16.652 19.000 -0.267 0.000 1.033 251 A HN 0.832 nan 8.150 nan 0.000 0.516 252 C N 0.648 119.974 119.300 0.043 0.000 2.416 252 C HA 0.401 4.861 4.460 -0.000 0.000 0.355 252 C C -0.044 174.873 174.990 -0.123 0.000 1.211 252 C CA -0.418 58.641 59.018 0.069 0.000 1.699 252 C CB -0.037 27.744 27.740 0.067 0.000 2.310 252 C HN 0.602 nan 8.230 nan 0.000 0.539 253 P HA -0.117 nan 4.420 nan 0.000 0.218 253 P C 1.103 178.028 177.300 -0.624 0.000 1.148 253 P CA 1.362 64.110 63.100 -0.587 0.000 0.822 253 P CB 0.296 31.333 31.700 -1.106 0.000 0.784 254 E N -0.129 119.673 120.200 -0.663 0.000 2.077 254 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 254 E C 2.101 178.592 176.600 -0.183 0.000 0.989 254 E CA 1.175 57.312 56.400 -0.439 0.000 0.800 254 E CB -0.672 28.874 29.700 -0.256 0.000 0.746 254 E HN 0.429 nan 8.360 nan 0.000 0.452 255 E N 0.511 120.628 120.200 -0.139 0.000 2.072 255 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 255 E C 1.989 178.570 176.600 -0.032 0.000 0.985 255 E CA 0.955 57.323 56.400 -0.052 0.000 0.801 255 E CB -0.059 29.633 29.700 -0.013 0.000 0.750 255 E HN 0.245 nan 8.360 nan 0.000 0.452 256 I N 1.007 121.525 120.570 -0.086 0.000 2.202 256 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 256 I C 2.620 178.615 176.117 -0.204 0.000 1.091 256 I CA 0.924 62.146 61.300 -0.131 0.000 1.368 256 I CB -0.340 37.599 38.000 -0.102 0.000 1.058 256 I HN 0.192 nan 8.210 nan 0.000 0.410 257 A N 0.318 123.077 122.820 -0.102 0.000 1.917 257 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 257 A C 2.308 179.888 177.584 -0.006 0.000 1.182 257 A CA 1.861 53.898 52.037 0.000 0.000 0.633 257 A CB -1.110 18.030 19.000 0.234 0.000 0.819 257 A HN 0.556 nan 8.150 nan 0.000 0.448 258 Y N 0.703 120.938 120.300 -0.108 0.000 2.181 258 Y HA -0.188 4.361 4.550 -0.000 0.000 0.288 258 Y C 2.468 178.278 175.900 -0.150 0.000 1.146 258 Y CA 2.005 60.046 58.100 -0.098 0.000 1.164 258 Y CB -0.228 38.173 38.460 -0.098 0.000 0.982 258 Y HN 0.255 nan 8.280 nan 0.000 0.515 259 R N -0.063 120.279 120.500 -0.264 0.000 2.092 259 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 259 R C 1.683 177.736 176.300 -0.413 0.000 1.119 259 R CA 1.422 57.297 56.100 -0.376 0.000 0.970 259 R CB -0.389 29.755 30.300 -0.261 0.000 0.864 259 R HN 0.544 nan 8.270 nan 0.000 0.440 260 Q N 1.096 120.587 119.800 -0.515 0.000 2.415 260 Q HA 0.055 4.395 4.340 -0.000 0.000 0.206 260 Q C -0.205 175.490 176.000 -0.508 0.000 0.946 260 Q CA 0.041 55.444 55.803 -0.667 0.000 0.951 260 Q CB 0.419 28.370 28.738 -1.312 0.000 1.026 260 Q HN 0.067 nan 8.270 nan 0.000 0.510 261 K N -1.041 119.171 120.400 -0.313 0.000 3.088 261 K HA -0.186 4.134 4.320 -0.000 0.000 0.273 261 K C 0.113 176.813 176.600 0.167 0.000 1.111 261 K CA 0.738 56.967 56.287 -0.096 0.000 0.803 261 K CB -2.090 30.369 32.500 -0.069 0.000 1.226 261 K HN 0.434 nan 8.250 nan 0.000 0.485 262 W N 0.683 121.999 121.300 0.027 0.000 2.584 262 W HA 0.223 4.883 4.660 -0.000 0.000 0.264 262 W C 1.455 178.024 176.519 0.083 0.000 1.264 262 W CA 0.276 57.656 57.345 0.057 0.000 1.306 262 W CB -0.239 29.264 29.460 0.072 0.000 1.110 262 W HN 0.330 nan 8.180 nan 0.000 0.606 263 I N -1.245 119.508 120.570 0.305 0.000 2.969 263 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 263 I C -0.521 175.738 176.117 0.238 0.000 1.149 263 I CA -1.227 60.222 61.300 0.249 0.000 1.008 263 I CB 2.125 40.277 38.000 0.254 0.000 1.232 263 I HN -0.293 nan 8.210 nan 0.000 0.435 264 D N 3.178 123.701 120.400 0.205 0.000 2.549 264 D HA 0.562 5.202 4.640 -0.000 0.000 0.270 264 D C 1.154 177.601 176.300 0.246 0.000 1.181 264 D CA -0.300 53.834 54.000 0.223 0.000 1.070 264 D CB 1.079 41.959 40.800 0.135 0.000 1.154 264 D HN 0.694 nan 8.370 nan 0.000 0.602 265 A N 0.012 122.983 122.820 0.253 0.000 1.927 265 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 265 A C 2.152 179.737 177.584 0.001 0.000 1.185 265 A CA 3.130 55.226 52.037 0.097 0.000 0.639 265 A CB -1.533 17.534 19.000 0.111 0.000 0.820 265 A HN 0.711 nan 8.150 nan 0.000 0.451 266 A N -1.246 121.599 122.820 0.041 0.000 1.898 266 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 266 A C 2.116 179.717 177.584 0.029 0.000 1.181 266 A CA 1.679 53.731 52.037 0.027 0.000 0.620 266 A CB -0.517 18.506 19.000 0.040 0.000 0.819 266 A HN 0.649 nan 8.150 nan 0.000 0.442 267 Q N -1.125 118.708 119.800 0.055 0.000 2.079 267 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 267 Q C 2.046 178.075 176.000 0.049 0.000 0.974 267 Q CA 1.444 57.291 55.803 0.073 0.000 0.840 267 Q CB -0.269 28.538 28.738 0.114 0.000 0.898 267 Q HN 0.593 nan 8.270 nan 0.000 0.430 268 L N 0.795 122.012 121.223 -0.010 0.000 2.109 268 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 268 L C 2.114 178.930 176.870 -0.090 0.000 1.086 268 L CA 1.737 56.521 54.840 -0.093 0.000 0.760 268 L CB -0.238 41.629 42.059 -0.320 0.000 0.910 268 L HN 0.180 nan 8.230 nan 0.000 0.437 269 E N -0.357 119.794 120.200 -0.081 0.000 2.077 269 E HA -0.307 4.043 4.350 -0.000 0.000 0.193 269 E C 2.241 178.834 176.600 -0.012 0.000 0.989 269 E CA 1.393 57.758 56.400 -0.059 0.000 0.800 269 E CB -0.112 29.561 29.700 -0.045 0.000 0.746 269 E HN 0.484 nan 8.360 nan 0.000 0.452 270 K N 0.224 120.632 120.400 0.012 0.000 2.097 270 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 270 K C 2.105 178.744 176.600 0.064 0.000 1.049 270 K CA 1.167 57.477 56.287 0.038 0.000 0.933 270 K CB -0.043 32.485 32.500 0.047 0.000 0.717 270 K HN 0.188 nan 8.250 nan 0.000 0.442 271 L N 0.039 121.312 121.223 0.083 0.000 2.156 271 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 271 L C 2.487 179.429 176.870 0.120 0.000 1.095 271 L CA 0.958 55.881 54.840 0.138 0.000 0.770 271 L CB -0.407 41.763 42.059 0.184 0.000 0.914 271 L HN 0.244 nan 8.230 nan 0.000 0.439 272 A N -0.013 122.844 122.820 0.061 0.000 2.014 272 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 272 A C 2.524 180.144 177.584 0.060 0.000 1.163 272 A CA 1.323 53.391 52.037 0.051 0.000 0.652 272 A CB -0.439 18.552 19.000 -0.015 0.000 0.808 272 A HN 0.372 nan 8.150 nan 0.000 0.449 273 A N 0.772 123.623 122.820 0.051 0.000 1.877 273 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 273 A C 0.128 177.744 177.584 0.053 0.000 1.186 273 A CA 1.742 53.805 52.037 0.043 0.000 0.620 273 A CB -1.625 17.395 19.000 0.033 0.000 0.822 273 A HN 0.465 nan 8.150 nan 0.000 0.443 274 P HA 0.038 nan 4.420 nan 0.000 0.237 274 P C 0.731 178.079 177.300 0.078 0.000 1.178 274 P CA 0.672 63.812 63.100 0.065 0.000 0.766 274 P CB 0.019 31.762 31.700 0.072 0.000 0.876 275 L N -1.880 119.404 121.223 0.101 0.000 2.693 275 L HA 0.295 4.635 4.340 -0.000 0.000 0.235 275 L C 2.088 179.020 176.870 0.104 0.000 1.127 275 L CA 0.044 54.959 54.840 0.124 0.000 0.914 275 L CB -0.407 41.779 42.059 0.212 0.000 1.193 275 L HN -0.116 nan 8.230 nan 0.000 0.502 276 A N 0.128 122.992 122.820 0.072 0.000 2.024 276 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 276 A C 2.016 179.629 177.584 0.048 0.000 1.164 276 A CA 1.297 53.366 52.037 0.054 0.000 0.643 276 A CB -0.160 18.862 19.000 0.037 0.000 0.806 276 A HN 0.132 nan 8.150 nan 0.000 0.451 277 K N 0.478 120.906 120.400 0.046 0.000 2.555 277 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 277 K C 0.018 176.643 176.600 0.040 0.000 1.032 277 K CA 0.750 57.058 56.287 0.036 0.000 1.004 277 K CB -0.700 31.817 32.500 0.029 0.000 0.804 277 K HN 0.923 nan 8.250 nan 0.000 0.496 278 N N -3.279 115.456 118.700 0.059 0.000 2.761 278 N HA 0.289 5.029 4.740 -0.000 0.000 0.283 278 N C 1.067 176.630 175.510 0.088 0.000 1.377 278 N CA -0.459 52.628 53.050 0.063 0.000 0.791 278 N CB 0.265 38.788 38.487 0.060 0.000 1.540 278 N HN -0.204 nan 8.380 nan 0.000 0.539 279 G N -1.142 107.711 108.800 0.087 0.000 2.422 279 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 279 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 279 G C 0.847 175.834 174.900 0.144 0.000 1.140 279 G CA 0.555 45.710 45.100 0.093 0.000 0.775 279 G HN 0.589 nan 8.290 nan 0.000 0.545 280 Y N 1.709 122.035 120.300 0.044 0.000 2.200 280 Y HA 0.005 4.555 4.550 -0.000 0.000 0.290 280 Y C 2.773 178.752 175.900 0.132 0.000 1.137 280 Y CA 1.632 59.781 58.100 0.082 0.000 1.163 280 Y CB -0.286 38.202 38.460 0.048 0.000 0.988 280 Y HN 0.138 nan 8.280 nan 0.000 0.518 281 G N -0.753 108.195 108.800 0.247 0.000 2.402 281 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 281 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 281 G C 1.409 176.344 174.900 0.057 0.000 1.162 281 G CA 0.793 45.978 45.100 0.142 0.000 0.777 281 G HN 0.434 nan 8.290 nan 0.000 0.539 282 Q N -0.995 118.847 119.800 0.070 0.000 2.152 282 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 282 Q C 2.162 178.181 176.000 0.032 0.000 0.985 282 Q CA 1.737 57.567 55.803 0.044 0.000 0.863 282 Q CB -0.329 28.444 28.738 0.058 0.000 0.904 282 Q HN 0.695 nan 8.270 nan 0.000 0.422 283 Y N 0.481 120.726 120.300 -0.091 0.000 2.220 283 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 283 Y C 1.580 177.377 175.900 -0.173 0.000 1.129 283 Y CA 1.083 59.102 58.100 -0.135 0.000 1.161 283 Y CB -0.033 38.320 38.460 -0.178 0.000 0.997 283 Y HN 0.003 nan 8.280 nan 0.000 0.522 284 L N 0.250 121.321 121.223 -0.253 0.000 2.083 284 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 284 L C 2.419 179.106 176.870 -0.304 0.000 1.083 284 L CA 1.577 56.210 54.840 -0.345 0.000 0.752 284 L CB -0.596 41.346 42.059 -0.195 0.000 0.899 284 L HN 0.158 nan 8.230 nan 0.000 0.433 285 K N 0.102 120.389 120.400 -0.188 0.000 2.057 285 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 285 K C 2.270 178.763 176.600 -0.178 0.000 1.049 285 K CA 1.244 57.439 56.287 -0.154 0.000 0.931 285 K CB -0.177 32.275 32.500 -0.081 0.000 0.714 285 K HN 0.160 nan 8.250 nan 0.000 0.440 286 R N 1.339 121.729 120.500 -0.183 0.000 2.127 286 R HA -0.069 4.270 4.340 -0.000 0.000 0.238 286 R C 2.119 178.289 176.300 -0.216 0.000 1.134 286 R CA 0.895 56.897 56.100 -0.162 0.000 0.975 286 R CB -0.182 30.040 30.300 -0.129 0.000 0.865 286 R HN 0.132 nan 8.270 nan 0.000 0.447 287 L N 0.470 121.487 121.223 -0.343 0.000 2.353 287 L HA -0.156 4.183 4.340 -0.000 0.000 0.220 287 L C 1.891 178.639 176.870 -0.205 0.000 1.133 287 L CA 0.749 55.403 54.840 -0.311 0.000 0.798 287 L CB -0.235 41.580 42.059 -0.407 0.000 0.922 287 L HN 0.297 nan 8.230 nan 0.000 0.445 288 L N -0.596 120.491 121.223 -0.226 0.000 2.395 288 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 288 L C 1.764 178.592 176.870 -0.069 0.000 1.130 288 L CA 1.155 55.897 54.840 -0.163 0.000 0.826 288 L CB -0.276 41.679 42.059 -0.174 0.000 0.941 288 L HN 0.373 nan 8.230 nan 0.000 0.451 289 T N -5.111 109.395 114.554 -0.080 0.000 3.231 289 T HA 0.213 4.563 4.350 -0.000 0.000 0.292 289 T C 0.171 174.839 174.700 -0.053 0.000 1.001 289 T CA -0.394 61.675 62.100 -0.052 0.000 0.920 289 T CB 0.341 69.180 68.868 -0.048 0.000 1.140 289 T HN 0.094 nan 8.240 nan 0.000 0.525 290 E N 1.191 121.349 120.200 -0.069 0.000 2.234 290 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 290 E C -1.182 175.351 176.600 -0.112 0.000 0.877 290 E CA -0.539 55.812 56.400 -0.081 0.000 0.758 290 E CB 1.781 31.428 29.700 -0.089 0.000 1.170 290 E HN 0.081 nan 8.360 nan 0.000 0.415 291 T N 2.692 117.150 114.554 -0.159 0.000 2.771 291 T HA 0.305 4.655 4.350 -0.000 0.000 0.291 291 T C -0.547 173.901 174.700 -0.420 0.000 0.954 291 T CA -0.391 61.537 62.100 -0.288 0.000 1.045 291 T CB 0.807 69.472 68.868 -0.339 0.000 0.917 291 T HN 0.160 nan 8.240 nan 0.000 0.484 292 V N 5.002 124.689 119.914 -0.377 0.000 2.409 292 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 292 V C -0.610 175.281 176.094 -0.339 0.000 1.020 292 V CA -1.023 61.092 62.300 -0.309 0.000 0.848 292 V CB 0.665 32.416 31.823 -0.120 0.000 0.990 292 V HN 0.809 nan 8.190 nan 0.000 0.430 293 Y N 0.000 120.302 120.300 0.003 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 293 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758