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 3i95_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSLTNSSLMP TLNPMIQQLA LAIAASWQSL PLKPYQLPED LGYVEGRLEG DATA SEQUENCE EKLVIENRCY QTPQFRKMHL QLAKVGKGLD ILHCVMFPEP LYGLPLFGCD DATA SEQUENCE IVAGPGGVSA AIADLSPTQS DRQLPAAYQK SLAELGQPEF EQQRELPPWG DATA SEQUENCE EIFSEYCLFI RPSNVTEEER FVQRVVDFLQ IHCHQSIVAE PLSEAQTLEH DATA SEQUENCE RQGQIHYCQQ QQKNDKTRRV LEKAFGEAWA ERYMSQVLFD VIQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.948 176.870 0.130 0.000 1.165 6 L CA 0.000 54.929 54.840 0.149 0.000 0.813 6 L CB 0.000 42.031 42.059 -0.048 0.000 0.961 7 S N 0.845 116.602 115.700 0.096 0.000 2.563 7 S HA 0.363 4.832 4.470 -0.002 0.000 0.294 7 S C 0.948 175.595 174.600 0.079 0.000 1.279 7 S CA 0.036 58.277 58.200 0.067 0.000 1.069 7 S CB 0.383 63.617 63.200 0.056 0.000 0.828 7 S HN 0.469 nan 8.310 nan 0.000 0.497 8 L N 4.347 125.602 121.223 0.055 0.000 2.607 8 L HA 0.079 4.418 4.340 -0.002 0.000 0.228 8 L C 2.455 179.352 176.870 0.044 0.000 1.123 8 L CA 0.446 55.319 54.840 0.055 0.000 0.890 8 L CB -0.439 41.642 42.059 0.036 0.000 1.103 8 L HN 0.875 nan 8.230 nan 0.000 0.468 9 T N -3.563 111.013 114.554 0.037 0.000 2.833 9 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 9 T C 1.385 176.103 174.700 0.030 0.000 1.054 9 T CA 1.197 63.315 62.100 0.029 0.000 1.135 9 T CB -0.189 68.694 68.868 0.024 0.000 0.869 9 T HN 0.209 nan 8.240 nan 0.000 0.466 10 N N 1.261 119.983 118.700 0.037 0.000 2.214 10 N HA 0.203 4.942 4.740 -0.002 0.000 0.214 10 N C 0.075 175.606 175.510 0.035 0.000 1.132 10 N CA 0.004 53.073 53.050 0.031 0.000 0.856 10 N CB 0.671 39.175 38.487 0.028 0.000 1.020 10 N HN 0.449 nan 8.380 nan 0.000 0.509 11 S N -0.117 115.613 115.700 0.050 0.000 2.537 11 S HA 0.044 4.513 4.470 -0.002 0.000 0.286 11 S C 1.485 176.118 174.600 0.054 0.000 1.299 11 S CA -0.153 58.086 58.200 0.066 0.000 1.067 11 S CB 0.870 64.117 63.200 0.079 0.000 0.864 11 S HN 0.223 nan 8.310 nan 0.000 0.494 12 S N 3.717 119.453 115.700 0.059 0.000 2.414 12 S HA 0.074 4.543 4.470 -0.002 0.000 0.227 12 S C 1.664 176.315 174.600 0.085 0.000 1.022 12 S CA 0.693 58.925 58.200 0.052 0.000 0.958 12 S CB -0.383 62.828 63.200 0.018 0.000 0.797 12 S HN 0.767 nan 8.310 nan 0.000 0.493 13 L N 0.747 122.041 121.223 0.119 0.000 2.131 13 L HA 0.018 4.357 4.340 -0.002 0.000 0.206 13 L C 2.673 179.585 176.870 0.070 0.000 1.087 13 L CA 0.585 55.487 54.840 0.104 0.000 0.767 13 L CB -0.419 41.713 42.059 0.121 0.000 0.917 13 L HN 0.329 nan 8.230 nan 0.000 0.441 14 M N 0.129 119.768 119.600 0.065 0.000 2.088 14 M HA -0.190 4.289 4.480 -0.002 0.000 0.256 14 M C -0.174 176.147 176.300 0.035 0.000 1.071 14 M CA 2.355 57.683 55.300 0.047 0.000 1.097 14 M CB -2.108 30.517 32.600 0.042 0.000 1.315 14 M HN 0.053 nan 8.290 nan 0.000 0.406 15 P HA -0.082 nan 4.420 nan 0.000 0.221 15 P C 1.051 178.364 177.300 0.023 0.000 1.145 15 P CA 1.544 64.659 63.100 0.025 0.000 0.795 15 P CB -0.357 31.358 31.700 0.023 0.000 0.775 16 T N -5.231 109.340 114.554 0.028 0.000 3.092 16 T HA 0.266 4.615 4.350 -0.002 0.000 0.258 16 T C 0.429 175.142 174.700 0.022 0.000 1.031 16 T CA -0.179 61.935 62.100 0.024 0.000 0.925 16 T CB -0.539 68.346 68.868 0.028 0.000 1.036 16 T HN -0.090 nan 8.240 nan 0.000 0.544 17 L N 1.958 123.195 121.223 0.024 0.000 2.379 17 L HA 0.436 4.775 4.340 -0.002 0.000 0.269 17 L C 0.623 177.501 176.870 0.013 0.000 1.084 17 L CA -1.128 53.724 54.840 0.021 0.000 0.802 17 L CB 0.668 42.743 42.059 0.027 0.000 1.175 17 L HN 0.170 nan 8.230 nan 0.000 0.448 18 N N 2.163 120.868 118.700 0.008 0.000 2.225 18 N HA -0.079 4.660 4.740 -0.002 0.000 0.257 18 N C -1.865 173.646 175.510 0.002 0.000 1.252 18 N CA -0.581 52.469 53.050 0.001 0.000 0.833 18 N CB 0.779 39.262 38.487 -0.007 0.000 1.068 18 N HN 0.285 nan 8.380 nan 0.000 0.468 19 P HA -0.223 nan 4.420 nan 0.000 0.216 19 P C 1.367 178.670 177.300 0.004 0.000 1.150 19 P CA 1.294 64.395 63.100 0.003 0.000 0.843 19 P CB 0.022 31.723 31.700 0.003 0.000 0.787 20 M N -1.288 118.310 119.600 -0.002 0.000 2.117 20 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 20 M C 1.897 178.201 176.300 0.006 0.000 1.065 20 M CA 1.882 57.182 55.300 0.000 0.000 1.114 20 M CB -0.531 32.054 32.600 -0.025 0.000 1.361 20 M HN -0.160 nan 8.290 nan 0.000 0.408 21 I N 0.253 120.823 120.570 -0.000 0.000 2.226 21 I HA -0.341 3.828 4.170 -0.002 0.000 0.245 21 I C 2.453 178.577 176.117 0.011 0.000 1.100 21 I CA 1.446 62.751 61.300 0.009 0.000 1.374 21 I CB -0.458 37.548 38.000 0.009 0.000 1.057 21 I HN 0.444 nan 8.210 nan 0.000 0.413 22 Q N 0.107 119.913 119.800 0.010 0.000 2.061 22 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 22 Q C 2.296 178.297 176.000 0.001 0.000 0.984 22 Q CA 1.306 57.113 55.803 0.008 0.000 0.846 22 Q CB -0.168 28.576 28.738 0.009 0.000 0.902 22 Q HN 0.513 nan 8.270 nan 0.000 0.421 23 Q N 0.269 120.072 119.800 0.005 0.000 2.119 23 Q HA -0.128 4.211 4.340 -0.002 0.000 0.201 23 Q C 2.168 178.166 176.000 -0.003 0.000 0.972 23 Q CA 0.833 56.637 55.803 0.002 0.000 0.847 23 Q CB -0.282 28.463 28.738 0.012 0.000 0.903 23 Q HN 0.269 nan 8.270 nan 0.000 0.433 24 L N 0.703 121.933 121.223 0.012 0.000 2.056 24 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 24 L C 2.141 178.989 176.870 -0.036 0.000 1.078 24 L CA 1.935 56.783 54.840 0.014 0.000 0.749 24 L CB -0.928 41.172 42.059 0.068 0.000 0.901 24 L HN 0.111 nan 8.230 nan 0.000 0.433 25 A N -0.630 122.170 122.820 -0.033 0.000 1.908 25 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 25 A C 2.130 179.652 177.584 -0.104 0.000 1.181 25 A CA 1.799 53.796 52.037 -0.067 0.000 0.627 25 A CB -0.806 18.179 19.000 -0.024 0.000 0.818 25 A HN 0.407 nan 8.150 nan 0.000 0.445 26 L N -0.724 120.458 121.223 -0.068 0.000 2.046 26 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 26 L C 2.994 179.799 176.870 -0.109 0.000 1.077 26 L CA 2.047 56.843 54.840 -0.073 0.000 0.747 26 L CB -1.714 40.321 42.059 -0.040 0.000 0.896 26 L HN 0.467 nan 8.230 nan 0.000 0.432 27 A N -0.287 122.468 122.820 -0.108 0.000 1.930 27 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 27 A C 2.322 179.769 177.584 -0.229 0.000 1.175 27 A CA 1.256 53.217 52.037 -0.127 0.000 0.627 27 A CB -0.430 18.518 19.000 -0.087 0.000 0.815 27 A HN 0.348 nan 8.150 nan 0.000 0.443 28 I N -0.295 120.086 120.570 -0.316 0.000 2.202 28 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 28 I C 2.979 178.603 176.117 -0.823 0.000 1.091 28 I CA 1.026 61.951 61.300 -0.624 0.000 1.368 28 I CB -0.326 37.288 38.000 -0.645 0.000 1.058 28 I HN 0.338 nan 8.210 nan 0.000 0.410 29 A N 0.730 123.237 122.820 -0.521 0.000 1.940 29 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 29 A C 2.511 179.980 177.584 -0.193 0.000 1.176 29 A CA 1.982 53.822 52.037 -0.329 0.000 0.631 29 A CB -0.863 18.044 19.000 -0.155 0.000 0.814 29 A HN 0.448 nan 8.150 nan 0.000 0.446 30 A N 0.206 122.926 122.820 -0.167 0.000 1.930 30 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 30 A C 2.508 180.052 177.584 -0.067 0.000 1.175 30 A CA 2.223 54.206 52.037 -0.090 0.000 0.627 30 A CB -0.929 18.025 19.000 -0.076 0.000 0.815 30 A HN 1.030 nan 8.150 nan 0.000 0.443 31 S N -1.565 114.062 115.700 -0.123 0.000 2.382 31 S HA -0.173 4.296 4.470 -0.002 0.000 0.228 31 S C 1.638 176.329 174.600 0.152 0.000 1.027 31 S CA 1.290 59.472 58.200 -0.031 0.000 0.991 31 S CB -0.571 62.569 63.200 -0.099 0.000 0.823 31 S HN 0.671 nan 8.310 nan 0.000 0.469 32 W N 2.047 123.284 121.300 -0.105 0.000 2.737 32 W HA 0.353 5.012 4.660 -0.002 0.000 0.262 32 W C 2.590 179.033 176.519 -0.127 0.000 1.282 32 W CA -0.398 56.875 57.345 -0.121 0.000 1.386 32 W CB -1.110 28.253 29.460 -0.161 0.000 1.099 32 W HN 0.449 nan 8.180 nan 0.000 0.621 33 Q N 1.191 121.051 119.800 0.099 0.000 2.112 33 Q HA -0.188 4.151 4.340 -0.002 0.000 0.206 33 Q C 1.653 177.661 176.000 0.012 0.000 0.987 33 Q CA 2.490 58.306 55.803 0.022 0.000 0.858 33 Q CB -0.334 28.406 28.738 0.002 0.000 0.905 33 Q HN 0.309 nan 8.270 nan 0.000 0.420 34 S N -0.934 114.781 115.700 0.026 0.000 2.572 34 S HA 0.296 4.765 4.470 -0.002 0.000 0.228 34 S C 0.874 175.484 174.600 0.016 0.000 0.963 34 S CA -0.543 57.666 58.200 0.016 0.000 0.939 34 S CB -0.061 63.148 63.200 0.015 0.000 0.804 34 S HN 0.201 nan 8.310 nan 0.000 0.480 35 L N 2.063 123.301 121.223 0.024 0.000 2.472 35 L HA 0.348 4.687 4.340 -0.002 0.000 0.260 35 L C -1.885 174.984 176.870 -0.002 0.000 1.209 35 L CA -2.075 52.775 54.840 0.016 0.000 0.817 35 L CB -0.061 42.017 42.059 0.033 0.000 1.106 35 L HN 0.049 nan 8.230 nan 0.000 0.479 36 P HA 0.168 nan 4.420 nan 0.000 0.237 36 P C -0.638 176.664 177.300 0.004 0.000 1.788 36 P CA 0.040 63.134 63.100 -0.009 0.000 1.061 36 P CB -0.230 31.454 31.700 -0.026 0.000 1.967 37 L N 1.563 122.791 121.223 0.008 0.000 2.417 37 L HA 0.335 4.674 4.340 -0.002 0.000 0.268 37 L C 0.966 177.886 176.870 0.082 0.000 1.158 37 L CA 0.029 54.890 54.840 0.035 0.000 0.819 37 L CB 0.486 42.531 42.059 -0.024 0.000 1.112 37 L HN 0.171 nan 8.230 nan 0.000 0.458 38 K N 3.070 123.550 120.400 0.133 0.000 2.435 38 K HA 0.522 4.841 4.320 -0.002 0.000 0.251 38 K C -2.630 174.096 176.600 0.211 0.000 0.954 38 K CA -1.906 54.463 56.287 0.137 0.000 0.820 38 K CB 2.364 34.916 32.500 0.087 0.000 1.292 38 K HN 0.129 nan 8.250 nan 0.000 0.436 39 P HA -0.045 nan 4.420 nan 0.000 0.269 39 P C -1.609 175.751 177.300 0.099 0.000 1.209 39 P CA 0.178 63.356 63.100 0.130 0.000 0.776 39 P CB 0.166 31.905 31.700 0.065 0.000 0.876 40 Y N 1.744 122.001 120.300 -0.072 0.000 2.345 40 Y HA 0.317 4.865 4.550 -0.002 0.000 0.331 40 Y C -0.112 175.719 175.900 -0.114 0.000 0.959 40 Y CA -0.847 57.205 58.100 -0.080 0.000 1.204 40 Y CB 1.244 39.655 38.460 -0.082 0.000 1.135 40 Y HN 0.260 nan 8.280 nan 0.000 0.477 41 Q N 5.558 125.187 119.800 -0.285 0.000 2.307 41 Q HA 0.291 4.630 4.340 -0.002 0.000 0.261 41 Q C -0.643 175.261 176.000 -0.160 0.000 1.051 41 Q CA 0.177 55.870 55.803 -0.183 0.000 0.911 41 Q CB 0.589 29.214 28.738 -0.188 0.000 1.227 41 Q HN 0.715 nan 8.270 nan 0.000 0.418 42 L N 4.530 125.742 121.223 -0.018 0.000 2.472 42 L HA 0.247 4.586 4.340 -0.002 0.000 0.260 42 L C -1.866 174.956 176.870 -0.079 0.000 1.209 42 L CA -2.036 52.788 54.840 -0.028 0.000 0.817 42 L CB 0.115 42.118 42.059 -0.094 0.000 1.106 42 L HN 0.420 nan 8.230 nan 0.000 0.479 43 P HA -0.058 nan 4.420 nan 0.000 0.263 43 P C -0.328 176.927 177.300 -0.076 0.000 1.175 43 P CA 0.417 63.455 63.100 -0.103 0.000 0.761 43 P CB 0.234 31.852 31.700 -0.137 0.000 0.794 44 E N 1.371 121.535 120.200 -0.059 0.000 2.883 44 E HA -0.318 4.031 4.350 -0.002 0.000 0.271 44 E C -0.355 176.237 176.600 -0.014 0.000 1.049 44 E CA 0.554 56.935 56.400 -0.031 0.000 0.817 44 E CB -1.683 28.006 29.700 -0.019 0.000 1.407 44 E HN 0.636 nan 8.360 nan 0.000 0.434 45 D N -0.717 119.666 120.400 -0.029 0.000 2.701 45 D HA -0.219 4.420 4.640 -0.002 0.000 0.235 45 D C 0.031 176.341 176.300 0.016 0.000 1.155 45 D CA 1.010 55.001 54.000 -0.015 0.000 0.649 45 D CB -0.770 40.027 40.800 -0.006 0.000 1.050 45 D HN 0.234 nan 8.370 nan 0.000 0.425 46 L N -0.037 121.196 121.223 0.016 0.000 2.499 46 L HA 0.337 4.676 4.340 -0.002 0.000 0.273 46 L C 1.388 178.310 176.870 0.086 0.000 1.195 46 L CA 1.397 56.274 54.840 0.061 0.000 0.882 46 L CB 1.232 43.327 42.059 0.060 0.000 1.133 46 L HN 0.079 nan 8.230 nan 0.000 0.483 47 G N 3.686 112.567 108.800 0.135 0.000 2.535 47 G HA2 0.023 3.982 3.960 -0.002 0.000 0.200 47 G HA3 0.023 3.982 3.960 -0.002 0.000 0.200 47 G C -0.799 174.248 174.900 0.244 0.000 1.388 47 G CA 0.063 45.267 45.100 0.174 0.000 0.720 47 G HN 0.521 nan 8.290 nan 0.000 0.598 48 Y N 0.002 120.370 120.300 0.113 0.000 2.393 48 Y HA 0.680 5.229 4.550 -0.002 0.000 0.341 48 Y C -0.981 175.000 175.900 0.135 0.000 0.988 48 Y CA -1.047 57.124 58.100 0.119 0.000 1.078 48 Y CB 2.279 40.795 38.460 0.094 0.000 1.203 48 Y HN 0.242 nan 8.280 nan 0.000 0.453 49 V N 5.757 125.490 119.914 -0.303 0.000 3.048 49 V HA 0.523 4.642 4.120 -0.002 0.000 0.303 49 V C -1.746 174.231 176.094 -0.195 0.000 1.214 49 V CA -0.436 61.813 62.300 -0.085 0.000 0.984 49 V CB 2.380 34.275 31.823 0.120 0.000 1.054 49 V HN 0.922 nan 8.190 nan 0.000 0.430 50 E N 3.285 123.484 120.200 -0.002 0.000 2.317 50 E HA 0.781 5.130 4.350 -0.002 0.000 0.270 50 E C -0.571 175.956 176.600 -0.121 0.000 0.885 50 E CA -0.718 55.648 56.400 -0.056 0.000 0.760 50 E CB 2.487 32.146 29.700 -0.068 0.000 1.227 50 E HN 1.036 nan 8.360 nan 0.000 0.434 51 G N 1.317 109.742 108.800 -0.624 0.000 2.733 51 G HA2 0.596 4.555 3.960 -0.002 0.000 0.297 51 G HA3 0.596 4.555 3.960 -0.002 0.000 0.297 51 G C -1.500 172.853 174.900 -0.912 0.000 1.422 51 G CA -0.582 43.785 45.100 -1.222 0.000 0.942 51 G HN 0.310 nan 8.290 nan 0.000 0.510 52 R N 1.653 121.774 120.500 -0.633 0.000 2.626 52 R HA 0.647 4.986 4.340 -0.002 0.000 0.274 52 R C -0.714 175.386 176.300 -0.333 0.000 1.031 52 R CA -0.722 55.126 56.100 -0.421 0.000 0.898 52 R CB 1.799 31.941 30.300 -0.263 0.000 1.222 52 R HN 0.473 nan 8.270 nan 0.000 0.455 53 L N 1.056 122.124 121.223 -0.259 0.000 2.956 53 L HA 0.338 4.677 4.340 -0.002 0.000 0.188 53 L C 1.101 177.898 176.870 -0.121 0.000 1.348 53 L CA -0.489 54.249 54.840 -0.169 0.000 2.334 53 L CB -0.082 41.892 42.059 -0.143 0.000 2.247 53 L HN 0.571 nan 8.230 nan 0.000 1.007 54 E N 0.258 120.400 120.200 -0.098 0.000 2.472 54 E HA 0.185 4.534 4.350 -0.002 0.000 0.196 54 E C 0.502 177.059 176.600 -0.072 0.000 1.033 54 E CA 0.378 56.734 56.400 -0.072 0.000 0.886 54 E CB 0.978 30.646 29.700 -0.053 0.000 0.944 54 E HN 0.568 nan 8.360 nan 0.000 0.492 55 G N 0.403 109.149 108.800 -0.090 0.000 3.356 55 G HA2 0.195 4.154 3.960 -0.002 0.000 0.178 55 G HA3 0.195 4.154 3.960 -0.002 0.000 0.178 55 G C -0.216 174.628 174.900 -0.094 0.000 1.130 55 G CA -0.471 44.581 45.100 -0.080 0.000 0.800 55 G HN -0.131 nan 8.290 nan 0.000 0.669 56 E N 0.734 120.878 120.200 -0.093 0.000 2.373 56 E HA 0.228 4.577 4.350 -0.002 0.000 0.263 56 E C -0.446 176.067 176.600 -0.146 0.000 1.073 56 E CA -0.213 56.129 56.400 -0.097 0.000 0.894 56 E CB 1.791 31.446 29.700 -0.075 0.000 1.008 56 E HN 0.336 nan 8.360 nan 0.000 0.420 57 K N 1.558 121.872 120.400 -0.142 0.000 2.205 57 K HA 0.235 4.554 4.320 -0.002 0.000 0.279 57 K C -0.717 175.775 176.600 -0.180 0.000 1.027 57 K CA -0.611 55.559 56.287 -0.195 0.000 0.932 57 K CB 0.552 32.960 32.500 -0.153 0.000 1.032 57 K HN 0.189 nan 8.250 nan 0.000 0.466 58 L N 5.095 126.163 121.223 -0.257 0.000 2.296 58 L HA 0.428 4.766 4.340 -0.002 0.000 0.286 58 L C -1.494 175.292 176.870 -0.139 0.000 1.023 58 L CA -0.403 54.338 54.840 -0.166 0.000 0.812 58 L CB 1.689 43.661 42.059 -0.145 0.000 1.223 58 L HN 0.377 nan 8.230 nan 0.000 0.421 59 V N 6.730 126.587 119.914 -0.094 0.000 2.540 59 V HA 0.558 4.677 4.120 -0.002 0.000 0.302 59 V C -0.136 175.882 176.094 -0.128 0.000 1.035 59 V CA -0.411 61.802 62.300 -0.145 0.000 0.873 59 V CB 1.705 33.480 31.823 -0.080 0.000 0.992 59 V HN 0.662 nan 8.190 nan 0.000 0.428 60 I N 3.669 124.101 120.570 -0.230 0.000 2.582 60 I HA 0.509 4.678 4.170 -0.002 0.000 0.292 60 I C -0.439 175.617 176.117 -0.102 0.000 1.066 60 I CA -0.475 60.771 61.300 -0.089 0.000 1.053 60 I CB 2.494 40.490 38.000 -0.008 0.000 1.241 60 I HN 0.571 nan 8.210 nan 0.000 0.421 61 E N 5.495 125.744 120.200 0.082 0.000 2.191 61 E HA 0.395 4.744 4.350 -0.002 0.000 0.263 61 E C -1.219 175.507 176.600 0.209 0.000 0.881 61 E CA -0.770 55.753 56.400 0.205 0.000 0.757 61 E CB 1.823 31.674 29.700 0.252 0.000 1.147 61 E HN 0.478 nan 8.360 nan 0.000 0.414 62 N N 2.960 121.805 118.700 0.241 0.000 2.362 62 N HA 0.431 5.170 4.740 -0.002 0.000 0.298 62 N C -0.691 174.960 175.510 0.236 0.000 1.048 62 N CA -0.527 52.698 53.050 0.291 0.000 0.858 62 N CB 1.853 40.530 38.487 0.318 0.000 1.218 62 N HN 0.218 nan 8.380 nan 0.000 0.488 63 R N 0.636 121.300 120.500 0.275 0.000 2.561 63 R HA 0.567 4.906 4.340 -0.002 0.000 0.297 63 R C -1.361 174.993 176.300 0.089 0.000 0.969 63 R CA -0.573 55.624 56.100 0.162 0.000 0.879 63 R CB 1.904 32.399 30.300 0.326 0.000 1.178 63 R HN 0.485 nan 8.270 nan 0.000 0.445 64 C N 3.783 122.833 119.300 -0.417 0.000 2.701 64 C HA 0.656 5.115 4.460 -0.002 0.000 0.336 64 C C -1.520 173.070 174.990 -0.666 0.000 1.123 64 C CA -0.612 58.205 59.018 -0.334 0.000 1.326 64 C CB 0.493 28.151 27.740 -0.138 0.000 1.833 64 C HN 0.890 nan 8.230 nan 0.000 0.473 65 Y N 2.724 123.063 120.300 0.066 0.000 2.705 65 Y HA 0.747 5.296 4.550 -0.002 0.000 0.332 65 Y C -0.177 175.729 175.900 0.010 0.000 1.157 65 Y CA -0.767 57.360 58.100 0.045 0.000 1.091 65 Y CB 1.227 39.674 38.460 -0.022 0.000 1.301 65 Y HN 0.709 nan 8.280 nan 0.000 0.488 66 Q N -0.375 119.559 119.800 0.223 0.000 2.534 66 Q HA 0.784 5.123 4.340 -0.002 0.000 0.290 66 Q C -1.514 174.553 176.000 0.111 0.000 0.991 66 Q CA -1.092 54.806 55.803 0.159 0.000 0.783 66 Q CB 2.926 31.806 28.738 0.236 0.000 1.470 66 Q HN 0.762 nan 8.270 nan 0.000 0.406 67 T N -3.718 110.887 114.554 0.086 0.000 2.778 67 T HA 0.517 4.866 4.350 -0.002 0.000 0.293 67 T C -2.355 172.315 174.700 -0.049 0.000 1.144 67 T CA -1.667 60.439 62.100 0.011 0.000 1.010 67 T CB 1.388 70.250 68.868 -0.011 0.000 1.325 67 T HN 0.356 nan 8.240 nan 0.000 0.515 68 P HA 0.009 nan 4.420 nan 0.000 0.220 68 P C 1.112 178.270 177.300 -0.236 0.000 1.148 68 P CA 1.026 64.060 63.100 -0.110 0.000 0.803 68 P CB 0.074 31.697 31.700 -0.128 0.000 0.782 69 Q N -2.020 117.454 119.800 -0.543 0.000 2.376 69 Q HA 0.168 4.507 4.340 -0.002 0.000 0.206 69 Q C 0.062 175.654 176.000 -0.679 0.000 0.921 69 Q CA 0.551 55.849 55.803 -0.841 0.000 0.911 69 Q CB -0.045 27.916 28.738 -1.296 0.000 1.032 69 Q HN 0.276 nan 8.270 nan 0.000 0.510 70 F N -0.203 119.695 119.950 -0.088 0.000 2.403 70 F HA 0.403 4.928 4.527 -0.002 0.000 0.355 70 F C 1.170 176.974 175.800 0.007 0.000 1.119 70 F CA -1.002 56.972 58.000 -0.042 0.000 1.007 70 F CB 1.159 40.087 39.000 -0.120 0.000 1.194 70 F HN -0.151 nan 8.300 nan 0.000 0.443 71 R N 2.394 123.028 120.500 0.223 0.000 2.105 71 R HA -0.062 4.277 4.340 -0.002 0.000 0.239 71 R C 0.040 176.410 176.300 0.117 0.000 1.135 71 R CA 1.511 57.716 56.100 0.174 0.000 0.967 71 R CB 0.216 30.611 30.300 0.159 0.000 0.861 71 R HN 0.639 nan 8.270 nan 0.000 0.442 72 K N -0.007 120.431 120.400 0.063 0.000 2.587 72 K HA 0.188 4.507 4.320 -0.002 0.000 0.256 72 K C -1.686 174.912 176.600 -0.004 0.000 0.974 72 K CA -0.356 55.798 56.287 -0.221 0.000 0.855 72 K CB 1.303 33.490 32.500 -0.522 0.000 1.292 72 K HN -0.013 nan 8.250 nan 0.000 0.444 73 M N 4.840 124.360 119.600 -0.134 0.000 2.018 73 M HA 0.213 4.692 4.480 -0.002 0.000 0.311 73 M C -1.009 175.325 176.300 0.056 0.000 0.928 73 M CA -0.584 54.559 55.300 -0.261 0.000 0.911 73 M CB 1.377 33.426 32.600 -0.919 0.000 1.447 73 M HN 0.517 nan 8.290 nan 0.000 0.407 74 H N 3.632 122.822 119.070 0.201 0.000 2.587 74 H HA 0.540 5.095 4.556 -0.002 0.000 0.325 74 H C -1.876 173.721 175.328 0.448 0.000 1.012 74 H CA -0.932 55.283 56.048 0.279 0.000 1.213 74 H CB 1.632 31.518 29.762 0.207 0.000 1.431 74 H HN 0.581 nan 8.280 nan 0.000 0.492 75 L N 5.593 127.091 121.223 0.459 0.000 2.298 75 L HA 0.293 4.632 4.340 -0.002 0.000 0.284 75 L C -1.106 175.806 176.870 0.070 0.000 1.013 75 L CA -0.258 54.707 54.840 0.208 0.000 0.824 75 L CB 1.555 43.728 42.059 0.189 0.000 1.221 75 L HN 0.703 nan 8.230 nan 0.000 0.418 76 Q N 5.805 125.585 119.800 -0.032 0.000 2.310 76 Q HA 0.472 4.811 4.340 -0.002 0.000 0.270 76 Q C -1.922 174.126 176.000 0.079 0.000 1.025 76 Q CA -0.613 55.195 55.803 0.008 0.000 0.772 76 Q CB 1.608 30.274 28.738 -0.120 0.000 1.253 76 Q HN 0.770 nan 8.270 nan 0.000 0.450 77 L N 2.239 123.520 121.223 0.097 0.000 2.322 77 L HA 0.906 5.245 4.340 -0.002 0.000 0.279 77 L C -0.303 176.615 176.870 0.080 0.000 1.036 77 L CA -0.696 54.196 54.840 0.087 0.000 0.807 77 L CB 1.734 43.846 42.059 0.089 0.000 1.226 77 L HN 0.725 nan 8.230 nan 0.000 0.433 78 A N 2.940 125.799 122.820 0.065 0.000 2.572 78 A HA 0.792 5.111 4.320 -0.002 0.000 0.295 78 A C -1.296 176.309 177.584 0.034 0.000 1.072 78 A CA -0.729 51.335 52.037 0.045 0.000 0.691 78 A CB 1.976 21.006 19.000 0.049 0.000 1.291 78 A HN 0.669 nan 8.150 nan 0.000 0.404 79 K N 0.798 121.208 120.400 0.017 0.000 2.513 79 K HA 0.559 4.878 4.320 -0.002 0.000 0.251 79 K C -1.596 174.997 176.600 -0.012 0.000 0.939 79 K CA -0.612 55.681 56.287 0.009 0.000 0.793 79 K CB 2.551 35.061 32.500 0.017 0.000 1.241 79 K HN 0.428 nan 8.250 nan 0.000 0.431 80 V N 3.096 123.002 119.914 -0.014 0.000 2.350 80 V HA 0.441 4.560 4.120 -0.002 0.000 0.276 80 V C 0.898 176.973 176.094 -0.032 0.000 1.028 80 V CA 0.216 62.496 62.300 -0.034 0.000 0.860 80 V CB 0.351 32.156 31.823 -0.030 0.000 0.990 80 V HN 1.105 nan 8.190 nan 0.000 0.453 81 G N 5.658 114.432 108.800 -0.043 0.000 2.566 81 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.280 81 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.280 81 G C 0.799 175.688 174.900 -0.019 0.000 1.225 81 G CA 0.675 45.754 45.100 -0.035 0.000 0.966 81 G HN 0.900 nan 8.290 nan 0.000 0.560 82 K N -0.138 120.254 120.400 -0.014 0.000 2.211 82 K HA 0.336 4.655 4.320 -0.002 0.000 0.201 82 K C 2.178 178.776 176.600 -0.003 0.000 1.052 82 K CA 1.455 57.739 56.287 -0.006 0.000 0.973 82 K CB 0.141 32.637 32.500 -0.007 0.000 0.766 82 K HN 0.977 nan 8.250 nan 0.000 0.466 83 G N 1.155 109.952 108.800 -0.006 0.000 2.944 83 G HA2 0.129 4.088 3.960 -0.002 0.000 0.223 83 G HA3 0.129 4.088 3.960 -0.002 0.000 0.223 83 G C -0.367 174.532 174.900 -0.002 0.000 1.071 83 G CA -0.330 44.768 45.100 -0.003 0.000 0.806 83 G HN 0.131 nan 8.290 nan 0.000 0.538 84 L N 2.111 123.333 121.223 -0.002 0.000 2.265 84 L HA 0.610 4.949 4.340 -0.002 0.000 0.289 84 L C -1.686 175.189 176.870 0.008 0.000 1.033 84 L CA -0.858 53.983 54.840 0.002 0.000 0.814 84 L CB 1.339 43.399 42.059 0.002 0.000 1.203 84 L HN -0.177 nan 8.230 nan 0.000 0.423 85 D N 5.841 126.248 120.400 0.011 0.000 2.350 85 D HA 0.609 5.248 4.640 -0.002 0.000 0.245 85 D C -0.672 175.643 176.300 0.024 0.000 1.036 85 D CA 0.199 54.210 54.000 0.018 0.000 0.848 85 D CB 2.242 43.050 40.800 0.013 0.000 1.307 85 D HN 0.409 nan 8.370 nan 0.000 0.469 86 I N 1.397 121.989 120.570 0.037 0.000 2.569 86 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 86 I C -1.004 175.151 176.117 0.064 0.000 1.088 86 I CA -0.858 60.474 61.300 0.053 0.000 1.047 86 I CB 2.597 40.639 38.000 0.070 0.000 1.237 86 I HN 0.059 nan 8.210 nan 0.000 0.421 87 L N 6.034 127.296 121.223 0.066 0.000 2.333 87 L HA 0.574 4.913 4.340 -0.002 0.000 0.280 87 L C -1.197 175.741 176.870 0.113 0.000 1.004 87 L CA -0.385 54.501 54.840 0.076 0.000 0.820 87 L CB 1.329 43.417 42.059 0.048 0.000 1.247 87 L HN 0.685 nan 8.230 nan 0.000 0.416 88 H N 4.498 123.573 119.070 0.008 0.000 2.529 88 H HA 0.594 5.149 4.556 -0.002 0.000 0.348 88 H C -1.549 173.764 175.328 -0.025 0.000 1.079 88 H CA -0.492 55.556 56.048 -0.001 0.000 1.198 88 H CB 1.724 31.471 29.762 -0.025 0.000 1.521 88 H HN 0.774 nan 8.280 nan 0.000 0.514 89 C N 6.110 125.144 119.300 -0.444 0.000 2.701 89 C HA 0.697 5.156 4.460 -0.002 0.000 0.336 89 C C -1.697 173.129 174.990 -0.273 0.000 1.123 89 C CA -0.312 58.583 59.018 -0.205 0.000 1.326 89 C CB 0.078 27.883 27.740 0.108 0.000 1.833 89 C HN 0.709 nan 8.230 nan 0.000 0.473 90 V N 7.038 126.874 119.914 -0.130 0.000 2.638 90 V HA 0.520 4.639 4.120 -0.002 0.000 0.306 90 V C -0.295 175.765 176.094 -0.057 0.000 1.052 90 V CA -0.405 61.771 62.300 -0.206 0.000 0.885 90 V CB 1.927 33.395 31.823 -0.591 0.000 0.999 90 V HN 0.907 nan 8.190 nan 0.000 0.424 91 M N 5.019 124.620 119.600 0.002 0.000 2.055 91 M HA 0.512 4.991 4.480 -0.002 0.000 0.347 91 M C -1.168 175.073 176.300 -0.098 0.000 1.123 91 M CA -0.020 55.252 55.300 -0.046 0.000 1.035 91 M CB 0.606 33.149 32.600 -0.095 0.000 1.484 91 M HN 0.455 nan 8.290 nan 0.000 0.428 92 F N 5.358 125.352 119.950 0.072 0.000 2.438 92 F HA 0.352 4.878 4.527 -0.001 0.000 0.356 92 F C -1.718 174.179 175.800 0.162 0.000 1.099 92 F CA -1.801 56.243 58.000 0.075 0.000 1.185 92 F CB 0.372 39.391 39.000 0.032 0.000 1.115 92 F HN 0.323 nan 8.300 nan 0.000 0.526 93 P HA 0.033 nan 4.420 nan 0.000 0.277 93 P C -0.635 176.792 177.300 0.212 0.000 1.240 93 P CA -0.381 62.904 63.100 0.308 0.000 0.798 93 P CB 0.846 32.678 31.700 0.220 0.000 0.979 94 E N 3.224 123.518 120.200 0.156 0.000 2.299 94 E HA 0.064 4.413 4.350 -0.002 0.000 0.272 94 E C -1.559 175.106 176.600 0.107 0.000 1.043 94 E CA -1.500 54.983 56.400 0.138 0.000 0.895 94 E CB 0.132 29.936 29.700 0.173 0.000 1.011 94 E HN 0.300 nan 8.360 nan 0.000 0.432 95 P HA -0.178 nan 4.420 nan 0.000 0.217 95 P C 1.463 178.753 177.300 -0.016 0.000 1.148 95 P CA 0.519 63.655 63.100 0.061 0.000 0.828 95 P CB 0.208 31.963 31.700 0.092 0.000 0.783 96 L N -1.730 119.454 121.223 -0.064 0.000 2.129 96 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 96 L C 1.683 178.316 176.870 -0.395 0.000 1.087 96 L CA 1.965 56.660 54.840 -0.242 0.000 0.757 96 L CB -1.126 40.718 42.059 -0.359 0.000 0.896 96 L HN 0.015 nan 8.230 nan 0.000 0.434 97 Y N -0.771 119.458 120.300 -0.118 0.000 2.462 97 Y HA 0.386 4.935 4.550 -0.002 0.000 0.261 97 Y C 1.842 177.604 175.900 -0.231 0.000 1.146 97 Y CA 0.225 58.233 58.100 -0.153 0.000 1.283 97 Y CB -0.128 38.228 38.460 -0.173 0.000 1.090 97 Y HN 0.184 nan 8.280 nan 0.000 0.526 98 G N 1.211 109.835 108.800 -0.293 0.000 2.225 98 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.267 98 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.267 98 G C 0.008 174.663 174.900 -0.408 0.000 1.024 98 G CA 0.144 44.715 45.100 -0.881 0.000 0.784 98 G HN 0.274 nan 8.290 nan 0.000 0.507 99 L N 1.080 122.233 121.223 -0.115 0.000 2.436 99 L HA 0.401 4.740 4.340 -0.002 0.000 0.265 99 L C -0.927 175.956 176.870 0.021 0.000 1.168 99 L CA -2.109 52.753 54.840 0.037 0.000 0.815 99 L CB 0.506 42.670 42.059 0.176 0.000 1.109 99 L HN -0.005 nan 8.230 nan 0.000 0.462 100 P HA 0.107 nan 4.420 nan 0.000 0.274 100 P C -0.983 176.281 177.300 -0.059 0.000 1.260 100 P CA -0.380 62.625 63.100 -0.158 0.000 0.793 100 P CB 0.601 32.038 31.700 -0.439 0.000 1.048 101 L N 0.623 121.736 121.223 -0.184 0.000 2.260 101 L HA 0.347 4.686 4.340 -0.002 0.000 0.289 101 L C 0.566 177.294 176.870 -0.236 0.000 1.057 101 L CA -0.550 54.132 54.840 -0.263 0.000 0.811 101 L CB -0.205 41.454 42.059 -0.667 0.000 1.184 101 L HN 0.261 nan 8.230 nan 0.000 0.429 102 F N 2.809 122.567 119.950 -0.321 0.000 2.427 102 F HA 0.652 5.177 4.527 -0.002 0.000 0.352 102 F C 0.631 176.363 175.800 -0.114 0.000 1.100 102 F CA -0.045 57.806 58.000 -0.247 0.000 1.191 102 F CB 0.835 39.703 39.000 -0.219 0.000 1.128 102 F HN 0.406 nan 8.300 nan 0.000 0.533 103 G N 3.982 112.192 108.800 -0.983 0.000 2.706 103 G HA2 0.547 4.506 3.960 -0.002 0.000 0.297 103 G HA3 0.547 4.506 3.960 -0.002 0.000 0.297 103 G C -2.253 172.182 174.900 -0.775 0.000 1.403 103 G CA -0.701 44.009 45.100 -0.651 0.000 0.954 103 G HN 1.008 nan 8.290 nan 0.000 0.500 104 C N 1.131 120.155 119.300 -0.460 0.000 3.170 104 C HA 0.864 5.323 4.460 -0.002 0.000 0.319 104 C C -2.040 172.894 174.990 -0.094 0.000 1.260 104 C CA -0.612 58.277 59.018 -0.215 0.000 1.374 104 C CB 1.784 29.467 27.740 -0.096 0.000 1.739 104 C HN 0.823 nan 8.230 nan 0.000 0.479 105 D N 3.299 123.685 120.400 -0.023 0.000 2.936 105 D HA 0.652 5.291 4.640 -0.002 0.000 0.238 105 D C -1.211 175.090 176.300 0.002 0.000 1.248 105 D CA -0.223 53.787 54.000 0.016 0.000 0.903 105 D CB 1.494 42.321 40.800 0.044 0.000 1.544 105 D HN 0.537 nan 8.370 nan 0.000 0.543 106 I N 3.071 123.647 120.570 0.009 0.000 2.498 106 I HA 0.445 4.614 4.170 -0.002 0.000 0.290 106 I C -0.434 175.679 176.117 -0.006 0.000 1.032 106 I CA -0.935 60.342 61.300 -0.038 0.000 1.073 106 I CB 1.599 39.569 38.000 -0.050 0.000 1.251 106 I HN 0.154 nan 8.210 nan 0.000 0.426 107 V N 4.509 124.412 119.914 -0.018 0.000 2.531 107 V HA 0.875 4.994 4.120 -0.002 0.000 0.301 107 V C -0.001 176.084 176.094 -0.015 0.000 1.034 107 V CA -0.511 61.792 62.300 0.005 0.000 0.865 107 V CB 1.790 33.630 31.823 0.029 0.000 0.995 107 V HN 0.932 nan 8.190 nan 0.000 0.424 108 A N 3.157 125.971 122.820 -0.009 0.000 2.475 108 A HA 1.025 5.344 4.320 -0.002 0.000 0.301 108 A C -0.074 177.506 177.584 -0.007 0.000 1.059 108 A CA -0.016 52.011 52.037 -0.017 0.000 0.710 108 A CB 2.130 21.116 19.000 -0.023 0.000 1.288 108 A HN 1.165 nan 8.150 nan 0.000 0.408 109 G N -0.369 108.425 108.800 -0.010 0.000 3.105 109 G HA2 0.618 4.576 3.960 -0.002 0.000 0.277 109 G HA3 0.618 4.576 3.960 -0.002 0.000 0.277 109 G C -2.318 172.578 174.900 -0.008 0.000 1.375 109 G CA -1.202 43.895 45.100 -0.006 0.000 0.962 109 G HN 0.341 nan 8.290 nan 0.000 0.541 110 P HA 0.016 nan 4.420 nan 0.000 0.221 110 P C 1.533 178.828 177.300 -0.008 0.000 1.145 110 P CA 1.477 64.573 63.100 -0.007 0.000 0.795 110 P CB 0.198 31.894 31.700 -0.006 0.000 0.775 111 G N -1.848 106.946 108.800 -0.010 0.000 3.141 111 G HA2 0.430 4.389 3.960 -0.002 0.000 0.218 111 G HA3 0.430 4.389 3.960 -0.002 0.000 0.218 111 G C 0.653 175.543 174.900 -0.016 0.000 1.170 111 G CA 0.312 45.404 45.100 -0.012 0.000 0.769 111 G HN 0.560 nan 8.290 nan 0.000 0.546 112 G N -1.058 107.732 108.800 -0.018 0.000 2.610 112 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.304 112 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.304 112 G C -0.384 174.496 174.900 -0.034 0.000 1.309 112 G CA -0.510 44.575 45.100 -0.024 0.000 0.906 112 G HN 0.700 nan 8.290 nan 0.000 0.521 113 V N 1.552 121.435 119.914 -0.051 0.000 2.485 113 V HA 0.378 4.496 4.120 -0.002 0.000 0.287 113 V C 1.814 177.865 176.094 -0.073 0.000 1.022 113 V CA 1.211 63.467 62.300 -0.073 0.000 1.067 113 V CB 0.944 32.695 31.823 -0.119 0.000 0.967 113 V HN 1.616 nan 8.190 nan 0.000 0.479 114 S N 3.510 119.178 115.700 -0.053 0.000 2.456 114 S HA 0.405 4.874 4.470 -0.002 0.000 0.224 114 S C 0.686 175.265 174.600 -0.036 0.000 1.035 114 S CA 0.376 58.553 58.200 -0.039 0.000 0.940 114 S CB 0.372 63.567 63.200 -0.010 0.000 0.799 114 S HN 1.137 nan 8.310 nan 0.000 0.508 115 A N 0.455 123.257 122.820 -0.031 0.000 2.427 115 A HA 0.852 5.171 4.320 -0.002 0.000 0.298 115 A C -0.764 176.761 177.584 -0.097 0.000 1.036 115 A CA -0.300 51.755 52.037 0.030 0.000 0.701 115 A CB 1.527 20.616 19.000 0.147 0.000 1.250 115 A HN 1.001 nan 8.150 nan 0.000 0.412 116 A N 2.367 125.078 122.820 -0.182 0.000 2.357 116 A HA 0.755 5.074 4.320 -0.002 0.000 0.295 116 A C -1.148 176.345 177.584 -0.153 0.000 1.121 116 A CA -0.238 51.515 52.037 -0.473 0.000 0.742 116 A CB 0.359 18.570 19.000 -1.315 0.000 1.181 116 A HN 0.740 nan 8.150 nan 0.000 0.454 117 I N 1.528 122.110 120.570 0.021 0.000 2.509 117 I HA 0.770 4.939 4.170 -0.002 0.000 0.293 117 I C 0.254 176.459 176.117 0.147 0.000 1.020 117 I CA -0.145 61.181 61.300 0.042 0.000 1.088 117 I CB 2.249 40.074 38.000 -0.291 0.000 1.267 117 I HN 0.814 nan 8.210 nan 0.000 0.430 118 A N 3.566 126.435 122.820 0.081 0.000 2.547 118 A HA 0.843 5.161 4.320 -0.002 0.000 0.297 118 A C -1.737 175.883 177.584 0.061 0.000 1.056 118 A CA -0.396 51.631 52.037 -0.016 0.000 0.688 118 A CB 1.781 20.718 19.000 -0.105 0.000 1.282 118 A HN 0.614 nan 8.150 nan 0.000 0.400 119 D N 0.142 120.525 120.400 -0.028 0.000 2.623 119 D HA 0.548 5.187 4.640 -0.002 0.000 0.241 119 D C -1.679 174.538 176.300 -0.138 0.000 1.241 119 D CA -0.276 53.724 54.000 -0.000 0.000 0.788 119 D CB 1.387 42.205 40.800 0.031 0.000 1.413 119 D HN 0.415 nan 8.370 nan 0.000 0.429 120 L N 1.942 123.025 121.223 -0.232 0.000 2.294 120 L HA 0.530 4.869 4.340 -0.002 0.000 0.283 120 L C -0.398 176.405 176.870 -0.111 0.000 1.015 120 L CA -0.483 54.221 54.840 -0.226 0.000 0.831 120 L CB 1.590 43.457 42.059 -0.321 0.000 1.217 120 L HN 0.214 nan 8.230 nan 0.000 0.420 121 S N 4.504 120.166 115.700 -0.064 0.000 2.525 121 S HA 0.524 4.993 4.470 -0.002 0.000 0.290 121 S C -2.409 172.174 174.600 -0.029 0.000 1.152 121 S CA -1.258 56.971 58.200 0.048 0.000 1.072 121 S CB 1.480 64.805 63.200 0.208 0.000 1.027 121 S HN 0.352 nan 8.310 nan 0.000 0.500 122 P HA 0.169 nan 4.420 nan 0.000 0.272 122 P C 0.368 177.697 177.300 0.049 0.000 1.223 122 P CA -0.208 62.904 63.100 0.021 0.000 0.784 122 P CB 0.599 32.326 31.700 0.045 0.000 0.923 123 T N -2.658 111.945 114.554 0.083 0.000 2.975 123 T HA 0.110 4.458 4.350 -0.002 0.000 0.261 123 T C 0.695 175.425 174.700 0.050 0.000 0.984 123 T CA -0.019 62.161 62.100 0.132 0.000 0.911 123 T CB -0.165 68.858 68.868 0.258 0.000 1.127 123 T HN 0.304 nan 8.240 nan 0.000 0.514 124 Q N 1.409 121.217 119.800 0.013 0.000 2.421 124 Q HA 0.349 4.688 4.340 -0.002 0.000 0.255 124 Q C 0.909 176.857 176.000 -0.086 0.000 1.013 124 Q CA -0.252 55.482 55.803 -0.115 0.000 0.895 124 Q CB 0.907 29.630 28.738 -0.025 0.000 1.271 124 Q HN 0.182 nan 8.270 nan 0.000 0.460 125 S N 1.162 116.792 115.700 -0.117 0.000 2.400 125 S HA -0.165 4.304 4.470 -0.002 0.000 0.232 125 S C 1.032 175.597 174.600 -0.057 0.000 1.025 125 S CA 1.437 59.586 58.200 -0.085 0.000 0.993 125 S CB -0.050 63.099 63.200 -0.085 0.000 0.808 125 S HN 0.634 nan 8.310 nan 0.000 0.478 126 D N 0.433 120.809 120.400 -0.040 0.000 2.349 126 D HA 0.053 4.692 4.640 -0.002 0.000 0.224 126 D C 0.572 176.867 176.300 -0.008 0.000 1.029 126 D CA 0.080 54.068 54.000 -0.020 0.000 0.879 126 D CB -0.091 40.704 40.800 -0.008 0.000 0.906 126 D HN 0.182 nan 8.370 nan 0.000 0.528 127 R N -1.169 119.326 120.500 -0.008 0.000 3.875 127 R HA -0.166 4.172 4.340 -0.002 0.000 0.321 127 R C -0.443 175.874 176.300 0.028 0.000 1.196 127 R CA 0.582 56.688 56.100 0.010 0.000 0.868 127 R CB -1.643 28.659 30.300 0.003 0.000 1.333 127 R HN 0.273 nan 8.270 nan 0.000 0.522 128 Q N 0.586 120.405 119.800 0.033 0.000 2.266 128 Q HA 0.428 4.767 4.340 -0.002 0.000 0.261 128 Q C 0.477 176.514 176.000 0.061 0.000 0.985 128 Q CA -0.743 55.092 55.803 0.053 0.000 0.873 128 Q CB 1.393 30.163 28.738 0.054 0.000 1.306 128 Q HN 0.167 nan 8.270 nan 0.000 0.447 129 L N 2.599 123.869 121.223 0.079 0.000 2.473 129 L HA 0.185 4.524 4.340 -0.002 0.000 0.268 129 L C -1.948 174.982 176.870 0.101 0.000 1.215 129 L CA -1.564 53.311 54.840 0.057 0.000 0.823 129 L CB -0.068 42.040 42.059 0.081 0.000 1.099 129 L HN 0.269 nan 8.230 nan 0.000 0.483 130 P HA -0.028 nan 4.420 nan 0.000 0.268 130 P C -0.041 177.384 177.300 0.207 0.000 1.208 130 P CA 0.015 63.223 63.100 0.180 0.000 0.777 130 P CB 0.687 32.537 31.700 0.250 0.000 0.875 131 A N 3.188 126.101 122.820 0.155 0.000 1.917 131 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 131 A C 2.136 179.794 177.584 0.123 0.000 1.182 131 A CA 2.381 54.493 52.037 0.126 0.000 0.633 131 A CB -1.728 17.326 19.000 0.092 0.000 0.819 131 A HN 0.565 nan 8.150 nan 0.000 0.448 132 A N -1.662 121.235 122.820 0.128 0.000 1.933 132 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 132 A C 2.076 179.667 177.584 0.012 0.000 1.175 132 A CA 1.546 53.616 52.037 0.056 0.000 0.628 132 A CB -0.731 18.282 19.000 0.022 0.000 0.814 132 A HN 0.594 nan 8.150 nan 0.000 0.444 133 Y N -0.036 120.277 120.300 0.022 0.000 2.200 133 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 133 Y C 2.796 178.639 175.900 -0.095 0.000 1.137 133 Y CA 1.859 59.941 58.100 -0.029 0.000 1.163 133 Y CB -0.423 38.027 38.460 -0.016 0.000 0.988 133 Y HN 0.381 nan 8.280 nan 0.000 0.518 134 Q N 0.170 120.064 119.800 0.156 0.000 2.061 134 Q HA -0.276 4.063 4.340 -0.002 0.000 0.204 134 Q C 2.252 178.289 176.000 0.061 0.000 0.984 134 Q CA 1.906 57.791 55.803 0.137 0.000 0.846 134 Q CB -0.208 28.651 28.738 0.202 0.000 0.902 134 Q HN 0.411 nan 8.270 nan 0.000 0.421 135 K N 0.147 120.578 120.400 0.052 0.000 2.002 135 K HA -0.122 4.197 4.320 -0.002 0.000 0.209 135 K C 2.245 178.835 176.600 -0.017 0.000 1.048 135 K CA 1.596 57.901 56.287 0.029 0.000 0.930 135 K CB 0.012 32.528 32.500 0.027 0.000 0.714 135 K HN -0.005 nan 8.250 nan 0.000 0.438 136 S N 1.087 116.753 115.700 -0.057 0.000 2.382 136 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 136 S C 1.848 176.387 174.600 -0.103 0.000 1.027 136 S CA 1.066 59.218 58.200 -0.080 0.000 0.991 136 S CB -0.177 62.953 63.200 -0.117 0.000 0.823 136 S HN 0.238 nan 8.310 nan 0.000 0.469 137 L N 1.029 122.120 121.223 -0.220 0.000 2.056 137 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 137 L C 2.778 179.528 176.870 -0.200 0.000 1.078 137 L CA 1.083 55.688 54.840 -0.391 0.000 0.749 137 L CB -0.668 40.715 42.059 -1.127 0.000 0.901 137 L HN 0.307 nan 8.230 nan 0.000 0.433 138 A N -0.000 122.780 122.820 -0.066 0.000 1.940 138 A HA -0.237 4.081 4.320 -0.002 0.000 0.219 138 A C 2.093 179.730 177.584 0.089 0.000 1.176 138 A CA 1.734 53.863 52.037 0.153 0.000 0.631 138 A CB -0.463 18.640 19.000 0.172 0.000 0.814 138 A HN 0.472 nan 8.150 nan 0.000 0.446 139 E N -0.362 119.859 120.200 0.035 0.000 2.478 139 E HA -0.000 4.348 4.350 -0.002 0.000 0.198 139 E C 1.488 178.105 176.600 0.027 0.000 1.046 139 E CA 0.231 56.647 56.400 0.026 0.000 0.870 139 E CB -0.188 29.516 29.700 0.006 0.000 0.818 139 E HN 0.650 nan 8.360 nan 0.000 0.527 140 L N -0.040 121.207 121.223 0.040 0.000 2.376 140 L HA 0.048 4.387 4.340 -0.002 0.000 0.219 140 L C 1.160 178.062 176.870 0.054 0.000 1.133 140 L CA 0.367 55.236 54.840 0.049 0.000 0.816 140 L CB -0.629 41.480 42.059 0.083 0.000 0.933 140 L HN 0.163 nan 8.230 nan 0.000 0.449 141 G N 0.401 109.245 108.800 0.073 0.000 2.781 141 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.683 141 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.683 141 G C -0.543 174.411 174.900 0.090 0.000 1.390 141 G CA -0.587 44.553 45.100 0.067 0.000 0.850 141 G HN 0.223 nan 8.290 nan 0.000 0.557 142 Q N 0.901 120.743 119.800 0.071 0.000 2.307 142 Q HA 0.520 4.859 4.340 -0.002 0.000 0.259 142 Q C -1.428 174.578 176.000 0.010 0.000 0.998 142 Q CA -1.323 54.524 55.803 0.073 0.000 0.923 142 Q CB 0.738 29.511 28.738 0.059 0.000 1.196 142 Q HN 0.597 nan 8.270 nan 0.000 0.416 143 P HA 0.072 nan 4.420 nan 0.000 0.278 143 P C -1.221 175.906 177.300 -0.289 0.000 1.238 143 P CA -0.297 62.695 63.100 -0.180 0.000 0.794 143 P CB 0.979 32.584 31.700 -0.160 0.000 0.955 144 E N 2.200 122.129 120.200 -0.451 0.000 2.167 144 E HA 0.356 4.705 4.350 -0.002 0.000 0.284 144 E C -1.539 174.706 176.600 -0.591 0.000 1.016 144 E CA -0.463 55.732 56.400 -0.341 0.000 0.817 144 E CB 0.254 29.827 29.700 -0.212 0.000 1.080 144 E HN 0.320 nan 8.360 nan 0.000 0.397 145 F N 2.823 122.789 119.950 0.025 0.000 2.561 145 F HA 0.225 4.751 4.527 -0.002 0.000 0.313 145 F C 0.983 176.783 175.800 -0.000 0.000 1.126 145 F CA -0.718 57.294 58.000 0.021 0.000 0.918 145 F CB 2.069 41.093 39.000 0.040 0.000 1.199 145 F HN 0.538 nan 8.300 nan 0.000 0.444 146 E N 1.038 121.349 120.200 0.185 0.000 2.208 146 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 146 E C -0.079 176.552 176.600 0.051 0.000 0.988 146 E CA 0.896 57.346 56.400 0.084 0.000 0.828 146 E CB 0.170 29.904 29.700 0.056 0.000 0.763 146 E HN 0.566 nan 8.360 nan 0.000 0.478 147 Q N 1.231 121.059 119.800 0.046 0.000 2.907 147 Q HA 0.204 4.543 4.340 -0.002 0.000 0.262 147 Q C -0.937 175.014 176.000 -0.083 0.000 0.997 147 Q CA -0.198 55.587 55.803 -0.030 0.000 0.797 147 Q CB 1.325 30.031 28.738 -0.054 0.000 1.228 147 Q HN 0.116 nan 8.270 nan 0.000 0.466 148 Q N 1.525 121.289 119.800 -0.061 0.000 2.352 148 Q HA 0.271 4.610 4.340 -0.002 0.000 0.260 148 Q C -0.275 175.577 176.000 -0.246 0.000 0.976 148 Q CA 0.399 56.136 55.803 -0.111 0.000 0.881 148 Q CB 1.072 29.794 28.738 -0.027 0.000 1.235 148 Q HN 0.294 nan 8.270 nan 0.000 0.419 149 R N 1.456 121.678 120.500 -0.462 0.000 2.670 149 R HA 0.274 4.613 4.340 -0.002 0.000 0.289 149 R C -0.892 175.122 176.300 -0.477 0.000 0.965 149 R CA -0.831 54.842 56.100 -0.713 0.000 0.899 149 R CB 1.494 30.840 30.300 -1.590 0.000 1.173 149 R HN 0.485 nan 8.270 nan 0.000 0.456 150 E N 2.310 122.382 120.200 -0.212 0.000 2.289 150 E HA 0.159 4.508 4.350 -0.002 0.000 0.278 150 E C -0.650 176.065 176.600 0.192 0.000 1.032 150 E CA -0.355 56.046 56.400 0.003 0.000 0.854 150 E CB 0.727 30.421 29.700 -0.009 0.000 1.046 150 E HN 0.346 nan 8.360 nan 0.000 0.409 151 L N 6.513 127.861 121.223 0.210 0.000 2.461 151 L HA 0.245 4.584 4.340 -0.002 0.000 0.272 151 L C -1.605 175.225 176.870 -0.067 0.000 1.197 151 L CA -1.572 53.319 54.840 0.085 0.000 0.836 151 L CB 0.104 42.146 42.059 -0.028 0.000 1.105 151 L HN 0.593 nan 8.230 nan 0.000 0.477 152 P HA 0.155 nan 4.420 nan 0.000 0.274 152 P C -2.296 174.807 177.300 -0.329 0.000 1.246 152 P CA -1.444 61.500 63.100 -0.259 0.000 0.795 152 P CB 0.055 31.557 31.700 -0.330 0.000 1.006 153 P HA -0.151 nan 4.420 nan 0.000 0.216 153 P C 1.593 178.846 177.300 -0.078 0.000 1.153 153 P CA 1.650 64.707 63.100 -0.072 0.000 0.858 153 P CB -0.577 31.135 31.700 0.021 0.000 0.789 154 W N -0.718 120.553 121.300 -0.049 0.000 2.468 154 W HA 0.076 4.735 4.660 -0.001 0.000 0.262 154 W C 1.289 177.697 176.519 -0.185 0.000 1.241 154 W CA 0.684 57.954 57.345 -0.125 0.000 1.232 154 W CB -2.005 27.360 29.460 -0.159 0.000 1.124 154 W HN -0.076 nan 8.180 nan 0.000 0.597 155 G N 2.187 110.577 108.800 -0.683 0.000 2.882 155 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.206 155 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.206 155 G C 1.247 176.010 174.900 -0.228 0.000 1.155 155 G CA 0.706 45.469 45.100 -0.561 0.000 0.800 155 G HN 0.472 nan 8.290 nan 0.000 0.524 156 E N 1.138 121.247 120.200 -0.152 0.000 2.267 156 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 156 E C 2.188 178.746 176.600 -0.069 0.000 0.998 156 E CA 1.256 57.622 56.400 -0.056 0.000 0.830 156 E CB -0.686 29.014 29.700 -0.000 0.000 0.751 156 E HN 0.642 nan 8.360 nan 0.000 0.491 157 I N -2.046 118.397 120.570 -0.212 0.000 2.700 157 I HA -0.005 4.164 4.170 -0.002 0.000 0.261 157 I C 0.324 176.319 176.117 -0.203 0.000 1.219 157 I CA 0.301 61.471 61.300 -0.216 0.000 1.463 157 I CB -0.459 37.313 38.000 -0.380 0.000 1.092 157 I HN -0.142 nan 8.210 nan 0.000 0.452 158 F N 2.350 122.324 119.950 0.040 0.000 2.382 158 F HA 0.304 4.830 4.527 -0.001 0.000 0.331 158 F C 1.500 177.320 175.800 0.033 0.000 1.121 158 F CA -0.743 57.281 58.000 0.040 0.000 1.183 158 F CB 0.890 39.879 39.000 -0.019 0.000 1.207 158 F HN 0.033 nan 8.300 nan 0.000 0.555 159 S N 1.218 117.068 115.700 0.251 0.000 2.617 159 S HA 0.018 4.487 4.470 -0.002 0.000 0.259 159 S C 1.135 175.793 174.600 0.096 0.000 1.301 159 S CA -0.418 57.872 58.200 0.151 0.000 0.984 159 S CB 0.808 64.112 63.200 0.173 0.000 0.954 159 S HN 0.751 nan 8.310 nan 0.000 0.572 160 E N 0.389 120.576 120.200 -0.022 0.000 2.338 160 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 160 E C 0.677 177.127 176.600 -0.250 0.000 1.007 160 E CA 1.257 57.553 56.400 -0.174 0.000 0.849 160 E CB -0.626 28.887 29.700 -0.311 0.000 0.774 160 E HN 0.887 nan 8.360 nan 0.000 0.506 161 Y N 0.516 120.853 120.300 0.062 0.000 2.457 161 Y HA 0.164 4.712 4.550 -0.002 0.000 0.263 161 Y C 1.212 177.196 175.900 0.141 0.000 1.164 161 Y CA -0.649 57.503 58.100 0.087 0.000 1.274 161 Y CB 0.055 38.514 38.460 -0.000 0.000 1.097 161 Y HN 0.025 nan 8.280 nan 0.000 0.523 162 C N 2.793 122.213 119.300 0.201 0.000 2.596 162 C HA 0.176 4.634 4.460 -0.002 0.000 0.414 162 C C 0.406 175.498 174.990 0.170 0.000 1.396 162 C CA -0.611 58.492 59.018 0.143 0.000 1.698 162 C CB -1.353 26.413 27.740 0.044 0.000 2.572 162 C HN 0.284 nan 8.230 nan 0.000 0.604 163 L N 6.713 128.042 121.223 0.178 0.000 2.307 163 L HA 0.566 4.905 4.340 -0.002 0.000 0.282 163 L C -0.184 176.812 176.870 0.211 0.000 1.051 163 L CA -0.150 54.808 54.840 0.196 0.000 0.804 163 L CB 0.936 43.099 42.059 0.173 0.000 1.197 163 L HN 0.724 nan 8.230 nan 0.000 0.431 164 F N 6.148 126.082 119.950 -0.027 0.000 2.915 164 F HA 0.571 5.097 4.527 -0.001 0.000 0.350 164 F C -0.843 174.888 175.800 -0.115 0.000 1.248 164 F CA -0.837 57.107 58.000 -0.095 0.000 1.084 164 F CB 0.983 39.905 39.000 -0.129 0.000 1.391 164 F HN 0.413 nan 8.300 nan 0.000 0.548 165 I N 2.261 122.784 120.570 -0.079 0.000 3.095 165 I HA 0.587 4.756 4.170 -0.002 0.000 0.310 165 I C -1.712 174.243 176.117 -0.269 0.000 1.196 165 I CA -1.313 59.816 61.300 -0.286 0.000 0.985 165 I CB 2.388 40.149 38.000 -0.399 0.000 1.250 165 I HN 0.622 nan 8.210 nan 0.000 0.446 166 R N 3.348 123.705 120.500 -0.238 0.000 2.229 166 R HA 0.552 4.891 4.340 -0.002 0.000 0.332 166 R C -2.679 173.527 176.300 -0.156 0.000 0.989 166 R CA -1.625 54.368 56.100 -0.177 0.000 0.842 166 R CB 1.188 31.410 30.300 -0.130 0.000 1.119 166 R HN 0.411 nan 8.270 nan 0.000 0.456 167 P HA 0.051 nan 4.420 nan 0.000 0.268 167 P C -0.400 176.878 177.300 -0.035 0.000 1.204 167 P CA 0.123 63.160 63.100 -0.105 0.000 0.768 167 P CB 1.242 32.864 31.700 -0.131 0.000 0.842 168 S N 1.218 116.932 115.700 0.022 0.000 2.503 168 S HA 0.059 4.527 4.470 -0.002 0.000 0.217 168 S C 0.549 175.159 174.600 0.017 0.000 0.999 168 S CA 0.411 58.621 58.200 0.018 0.000 0.914 168 S CB -0.595 62.627 63.200 0.037 0.000 0.782 168 S HN 0.712 nan 8.310 nan 0.000 0.520 169 N N -1.980 116.737 118.700 0.028 0.000 3.261 169 N HA 0.204 4.943 4.740 -0.002 0.000 0.248 169 N C 0.182 175.711 175.510 0.031 0.000 1.498 169 N CA -0.706 52.358 53.050 0.023 0.000 0.884 169 N CB 0.349 38.852 38.487 0.025 0.000 1.428 169 N HN -0.236 nan 8.380 nan 0.000 0.517 170 V N 0.007 119.936 119.914 0.025 0.000 2.407 170 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 170 V C 1.942 178.064 176.094 0.046 0.000 1.055 170 V CA 2.579 64.895 62.300 0.028 0.000 1.049 170 V CB -1.133 30.702 31.823 0.019 0.000 0.662 170 V HN 0.861 nan 8.190 nan 0.000 0.455 171 T N -0.378 114.203 114.554 0.046 0.000 2.684 171 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 171 T C 1.801 176.560 174.700 0.098 0.000 1.036 171 T CA 1.826 63.958 62.100 0.053 0.000 1.148 171 T CB -0.245 68.642 68.868 0.033 0.000 0.863 171 T HN 0.606 nan 8.240 nan 0.000 0.436 172 E N 0.708 120.990 120.200 0.136 0.000 2.106 172 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 172 E C 2.375 179.143 176.600 0.280 0.000 0.984 172 E CA 0.826 57.396 56.400 0.282 0.000 0.806 172 E CB -0.093 29.792 29.700 0.309 0.000 0.750 172 E HN 0.610 nan 8.360 nan 0.000 0.458 173 E N 0.980 121.260 120.200 0.134 0.000 2.058 173 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 173 E C 2.004 178.694 176.600 0.152 0.000 0.997 173 E CA 1.163 57.617 56.400 0.089 0.000 0.801 173 E CB -0.044 29.674 29.700 0.030 0.000 0.746 173 E HN 0.312 nan 8.360 nan 0.000 0.450 174 E N 0.337 120.610 120.200 0.122 0.000 2.106 174 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 174 E C 2.175 178.851 176.600 0.127 0.000 0.984 174 E CA 0.422 56.883 56.400 0.102 0.000 0.806 174 E CB -0.068 29.669 29.700 0.060 0.000 0.750 174 E HN 0.101 nan 8.360 nan 0.000 0.458 175 R N 0.366 120.969 120.500 0.172 0.000 2.081 175 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 175 R C 2.170 178.636 176.300 0.278 0.000 1.131 175 R CA 1.226 57.432 56.100 0.175 0.000 0.960 175 R CB -0.261 30.119 30.300 0.134 0.000 0.856 175 R HN 0.154 nan 8.270 nan 0.000 0.436 176 F N 0.637 120.736 119.950 0.249 0.000 2.113 176 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 176 F C 1.933 177.727 175.800 -0.010 0.000 1.103 176 F CA 1.422 59.492 58.000 0.117 0.000 1.248 176 F CB -0.329 38.624 39.000 -0.079 0.000 0.999 176 F HN -0.197 nan 8.300 nan 0.000 0.475 177 V N 0.372 120.433 119.914 0.246 0.000 2.332 177 V HA -0.331 3.787 4.120 -0.002 0.000 0.248 177 V C 2.346 178.412 176.094 -0.047 0.000 1.055 177 V CA 2.159 64.519 62.300 0.101 0.000 1.038 177 V CB -0.900 30.989 31.823 0.111 0.000 0.651 177 V HN 0.385 nan 8.190 nan 0.000 0.450 178 Q N 0.422 120.205 119.800 -0.029 0.000 2.124 178 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 178 Q C 2.197 178.108 176.000 -0.149 0.000 0.977 178 Q CA 1.782 57.547 55.803 -0.064 0.000 0.850 178 Q CB -0.367 28.354 28.738 -0.029 0.000 0.901 178 Q HN 0.450 nan 8.270 nan 0.000 0.429 179 R N -0.681 119.675 120.500 -0.239 0.000 2.092 179 R HA -0.020 4.319 4.340 -0.002 0.000 0.231 179 R C 1.970 177.825 176.300 -0.743 0.000 1.119 179 R CA 1.422 57.254 56.100 -0.447 0.000 0.970 179 R CB -0.781 29.243 30.300 -0.460 0.000 0.864 179 R HN 0.253 nan 8.270 nan 0.000 0.440 180 V N -0.251 119.273 119.914 -0.649 0.000 2.343 180 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 180 V C 2.348 178.356 176.094 -0.143 0.000 1.051 180 V CA 1.740 63.798 62.300 -0.403 0.000 1.036 180 V CB -0.502 31.205 31.823 -0.194 0.000 0.654 180 V HN 0.125 nan 8.190 nan 0.000 0.451 181 V N 0.476 120.310 119.914 -0.134 0.000 2.324 181 V HA -0.301 3.818 4.120 -0.002 0.000 0.250 181 V C 2.315 178.390 176.094 -0.033 0.000 1.060 181 V CA 2.348 64.602 62.300 -0.077 0.000 1.042 181 V CB -0.745 31.039 31.823 -0.066 0.000 0.650 181 V HN 0.578 nan 8.190 nan 0.000 0.450 182 D N -0.414 119.961 120.400 -0.043 0.000 2.117 182 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 182 D C 2.050 178.472 176.300 0.203 0.000 0.987 182 D CA 1.145 55.170 54.000 0.043 0.000 0.829 182 D CB -0.320 40.496 40.800 0.027 0.000 0.961 182 D HN 0.357 nan 8.370 nan 0.000 0.460 183 F N 0.910 120.870 119.950 0.017 0.000 2.095 183 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 183 F C 2.466 178.307 175.800 0.068 0.000 1.104 183 F CA 0.396 58.442 58.000 0.076 0.000 1.232 183 F CB -1.127 37.977 39.000 0.174 0.000 0.987 183 F HN -0.032 nan 8.300 nan 0.000 0.475 184 L N -0.670 120.650 121.223 0.162 0.000 2.083 184 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 184 L C 2.526 179.448 176.870 0.087 0.000 1.083 184 L CA 1.280 56.117 54.840 -0.006 0.000 0.752 184 L CB -0.689 41.256 42.059 -0.189 0.000 0.899 184 L HN 0.179 nan 8.230 nan 0.000 0.433 185 Q N 0.376 120.221 119.800 0.075 0.000 2.084 185 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 185 Q C 2.331 178.387 176.000 0.094 0.000 0.978 185 Q CA 1.616 57.458 55.803 0.066 0.000 0.844 185 Q CB -0.020 28.737 28.738 0.031 0.000 0.898 185 Q HN 0.494 nan 8.270 nan 0.000 0.426 186 I N -0.291 120.338 120.570 0.099 0.000 2.179 186 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 186 I C 2.349 178.518 176.117 0.087 0.000 1.088 186 I CA 1.383 62.710 61.300 0.045 0.000 1.357 186 I CB -0.325 37.674 38.000 -0.001 0.000 1.051 186 I HN 0.332 nan 8.210 nan 0.000 0.409 187 H N 0.321 119.456 119.070 0.109 0.000 2.321 187 H HA -0.170 4.384 4.556 -0.002 0.000 0.300 187 H C 2.336 177.806 175.328 0.236 0.000 1.087 187 H CA 1.801 57.999 56.048 0.251 0.000 1.319 187 H CB -0.357 29.558 29.762 0.255 0.000 1.379 187 H HN 0.331 nan 8.280 nan 0.000 0.501 188 C N -0.376 119.033 119.300 0.181 0.000 2.425 188 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 188 C C 2.643 177.672 174.990 0.064 0.000 1.280 188 C CA 1.342 60.434 59.018 0.125 0.000 1.744 188 C CB -1.078 26.733 27.740 0.119 0.000 1.989 188 C HN 0.718 nan 8.230 nan 0.000 0.491 189 H N 0.633 119.699 119.070 -0.007 0.000 2.326 189 H HA -0.099 4.456 4.556 -0.002 0.000 0.301 189 H C 2.324 177.607 175.328 -0.075 0.000 1.081 189 H CA 1.666 57.687 56.048 -0.045 0.000 1.334 189 H CB -0.147 29.581 29.762 -0.057 0.000 1.385 189 H HN 0.306 nan 8.280 nan 0.000 0.504 190 Q N 0.132 119.859 119.800 -0.122 0.000 2.170 190 Q HA -0.133 4.206 4.340 -0.002 0.000 0.203 190 Q C 2.567 178.477 176.000 -0.151 0.000 0.976 190 Q CA 1.415 57.113 55.803 -0.174 0.000 0.858 190 Q CB -0.513 28.082 28.738 -0.238 0.000 0.907 190 Q HN 0.679 nan 8.270 nan 0.000 0.433 191 S N 0.703 116.310 115.700 -0.154 0.000 2.419 191 S HA -0.116 4.353 4.470 -0.002 0.000 0.233 191 S C 1.919 176.327 174.600 -0.320 0.000 1.016 191 S CA 1.131 59.161 58.200 -0.284 0.000 0.974 191 S CB -0.630 62.333 63.200 -0.395 0.000 0.786 191 S HN 0.575 nan 8.310 nan 0.000 0.492 192 I N -0.018 120.381 120.570 -0.285 0.000 3.419 192 I HA 0.207 4.376 4.170 -0.002 0.000 0.286 192 I C 1.682 177.657 176.117 -0.236 0.000 1.268 192 I CA 0.449 61.592 61.300 -0.262 0.000 1.414 192 I CB -0.028 37.841 38.000 -0.218 0.000 1.074 192 I HN 0.290 nan 8.210 nan 0.000 0.457 193 V N -1.235 118.529 119.914 -0.249 0.000 3.578 193 V HA 0.548 4.667 4.120 -0.002 0.000 0.290 193 V C 1.143 177.191 176.094 -0.077 0.000 1.376 193 V CA -0.089 62.115 62.300 -0.161 0.000 1.083 193 V CB -0.871 30.845 31.823 -0.179 0.000 0.911 193 V HN 0.282 nan 8.190 nan 0.000 0.433 194 A N 2.118 124.893 122.820 -0.074 0.000 2.366 194 A HA 0.597 4.916 4.320 -0.002 0.000 0.272 194 A C 0.364 178.032 177.584 0.140 0.000 1.135 194 A CA -0.289 51.767 52.037 0.031 0.000 0.804 194 A CB 0.064 19.084 19.000 0.034 0.000 1.064 194 A HN 0.786 nan 8.150 nan 0.000 0.499 195 E N 2.532 122.812 120.200 0.133 0.000 2.222 195 E HA 0.585 4.934 4.350 -0.002 0.000 0.267 195 E C -2.826 173.782 176.600 0.012 0.000 0.963 195 E CA -2.402 54.074 56.400 0.127 0.000 0.837 195 E CB 0.481 30.207 29.700 0.044 0.000 1.183 195 E HN 0.313 nan 8.360 nan 0.000 0.403 196 P HA 0.013 nan 4.420 nan 0.000 0.265 196 P C -0.734 176.445 177.300 -0.202 0.000 1.193 196 P CA 0.314 63.166 63.100 -0.414 0.000 0.765 196 P CB 0.396 31.899 31.700 -0.327 0.000 0.823 197 L N 1.198 122.303 121.223 -0.197 0.000 2.416 197 L HA 0.423 4.762 4.340 -0.002 0.000 0.263 197 L C 1.137 177.969 176.870 -0.062 0.000 1.065 197 L CA -0.810 53.982 54.840 -0.080 0.000 0.798 197 L CB 0.625 42.671 42.059 -0.022 0.000 1.267 197 L HN 0.385 nan 8.230 nan 0.000 0.467 198 S N -1.304 114.383 115.700 -0.022 0.000 2.589 198 S HA 0.008 4.477 4.470 -0.002 0.000 0.265 198 S C 0.833 175.424 174.600 -0.015 0.000 1.342 198 S CA -0.267 57.922 58.200 -0.019 0.000 1.005 198 S CB 0.954 64.150 63.200 -0.006 0.000 0.909 198 S HN 0.735 nan 8.310 nan 0.000 0.555 199 E N 1.055 121.245 120.200 -0.017 0.000 2.085 199 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 199 E C 2.197 178.795 176.600 -0.003 0.000 0.994 199 E CA 1.281 57.673 56.400 -0.013 0.000 0.801 199 E CB -0.559 29.132 29.700 -0.014 0.000 0.743 199 E HN 0.838 nan 8.360 nan 0.000 0.453 200 A N 0.471 123.289 122.820 -0.003 0.000 1.930 200 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 200 A C 2.014 179.596 177.584 -0.003 0.000 1.175 200 A CA 1.468 53.502 52.037 -0.006 0.000 0.627 200 A CB -0.382 18.613 19.000 -0.009 0.000 0.815 200 A HN 0.280 nan 8.150 nan 0.000 0.443 201 Q N -1.044 118.767 119.800 0.017 0.000 2.083 201 Q HA -0.091 4.248 4.340 -0.002 0.000 0.198 201 Q C 2.164 178.242 176.000 0.130 0.000 0.969 201 Q CA 1.779 57.614 55.803 0.054 0.000 0.838 201 Q CB -0.312 28.484 28.738 0.097 0.000 0.900 201 Q HN 0.646 nan 8.270 nan 0.000 0.436 202 T N 1.593 116.204 114.554 0.096 0.000 2.759 202 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 202 T C 1.710 176.460 174.700 0.082 0.000 1.042 202 T CA 1.060 63.216 62.100 0.093 0.000 1.140 202 T CB -0.248 68.630 68.868 0.016 0.000 0.864 202 T HN 0.115 nan 8.240 nan 0.000 0.455 203 L N 1.354 122.599 121.223 0.037 0.000 2.017 203 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 203 L C 2.490 179.363 176.870 0.005 0.000 1.073 203 L CA 1.952 56.803 54.840 0.018 0.000 0.745 203 L CB -0.755 41.305 42.059 0.001 0.000 0.894 203 L HN 0.290 nan 8.230 nan 0.000 0.432 204 E N -1.433 118.744 120.200 -0.039 0.000 2.049 204 E HA -0.304 4.045 4.350 -0.002 0.000 0.198 204 E C 2.139 178.673 176.600 -0.110 0.000 1.007 204 E CA 1.721 58.051 56.400 -0.116 0.000 0.809 204 E CB -0.227 29.341 29.700 -0.220 0.000 0.749 204 E HN 0.646 nan 8.360 nan 0.000 0.450 205 H N -0.227 118.854 119.070 0.018 0.000 2.389 205 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 205 H C 2.315 177.669 175.328 0.044 0.000 1.081 205 H CA 1.366 57.432 56.048 0.030 0.000 1.345 205 H CB -0.111 29.669 29.762 0.030 0.000 1.393 205 H HN 0.189 nan 8.280 nan 0.000 0.520 206 R N 0.764 121.353 120.500 0.148 0.000 2.091 206 R HA -0.144 4.194 4.340 -0.002 0.000 0.238 206 R C 2.125 178.481 176.300 0.094 0.000 1.136 206 R CA 1.273 57.437 56.100 0.108 0.000 0.959 206 R CB 0.245 30.588 30.300 0.072 0.000 0.856 206 R HN 0.232 nan 8.270 nan 0.000 0.437 207 Q N -0.629 119.209 119.800 0.064 0.000 2.124 207 Q HA -0.077 4.262 4.340 -0.002 0.000 0.202 207 Q C 2.084 178.142 176.000 0.097 0.000 0.977 207 Q CA 1.671 57.510 55.803 0.060 0.000 0.850 207 Q CB -0.646 28.102 28.738 0.017 0.000 0.901 207 Q HN 0.546 nan 8.270 nan 0.000 0.429 208 G N 0.874 109.727 108.800 0.087 0.000 2.418 208 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 208 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 208 G C 1.408 176.424 174.900 0.194 0.000 1.158 208 G CA 0.967 46.142 45.100 0.126 0.000 0.771 208 G HN 0.440 nan 8.290 nan 0.000 0.545 209 Q N -0.229 119.676 119.800 0.176 0.000 2.123 209 Q HA 0.026 4.365 4.340 -0.002 0.000 0.199 209 Q C 2.508 178.656 176.000 0.246 0.000 0.966 209 Q CA 0.775 56.703 55.803 0.208 0.000 0.845 209 Q CB -0.199 28.653 28.738 0.191 0.000 0.907 209 Q HN 0.541 nan 8.270 nan 0.000 0.439 210 I N 0.176 120.855 120.570 0.181 0.000 2.163 210 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 210 I C 2.384 178.599 176.117 0.163 0.000 1.085 210 I CA 1.647 63.035 61.300 0.148 0.000 1.347 210 I CB -0.356 37.707 38.000 0.104 0.000 1.044 210 I HN 0.380 nan 8.210 nan 0.000 0.408 211 H N -0.029 119.096 119.070 0.091 0.000 2.353 211 H HA -0.284 4.270 4.556 -0.002 0.000 0.300 211 H C 2.138 177.510 175.328 0.072 0.000 1.090 211 H CA 1.993 58.077 56.048 0.060 0.000 1.327 211 H CB -0.376 29.413 29.762 0.044 0.000 1.383 211 H HN 0.396 nan 8.280 nan 0.000 0.508 212 Y N 0.086 120.365 120.300 -0.035 0.000 2.128 212 Y HA -0.325 4.223 4.550 -0.002 0.000 0.284 212 Y C 2.587 178.397 175.900 -0.150 0.000 1.154 212 Y CA 2.007 60.042 58.100 -0.107 0.000 1.149 212 Y CB -0.849 37.632 38.460 0.035 0.000 0.976 212 Y HN 0.355 nan 8.280 nan 0.000 0.505 213 C N 0.471 119.883 119.300 0.187 0.000 2.429 213 C HA -0.205 4.254 4.460 -0.002 0.000 0.277 213 C C 2.608 177.497 174.990 -0.167 0.000 1.262 213 C CA 1.438 60.509 59.018 0.088 0.000 1.733 213 C CB -1.194 26.707 27.740 0.268 0.000 2.010 213 C HN 0.643 nan 8.230 nan 0.000 0.483 214 Q N -0.097 119.613 119.800 -0.150 0.000 2.084 214 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 214 Q C 2.459 178.264 176.000 -0.326 0.000 0.978 214 Q CA 1.262 56.951 55.803 -0.190 0.000 0.844 214 Q CB -0.180 28.488 28.738 -0.117 0.000 0.898 214 Q HN 0.675 nan 8.270 nan 0.000 0.426 215 Q N 0.213 119.745 119.800 -0.446 0.000 2.083 215 Q HA -0.121 4.218 4.340 -0.002 0.000 0.198 215 Q C 2.077 177.668 176.000 -0.682 0.000 0.969 215 Q CA 0.980 56.515 55.803 -0.447 0.000 0.838 215 Q CB -0.081 28.405 28.738 -0.420 0.000 0.900 215 Q HN 0.449 nan 8.270 nan 0.000 0.436 216 Q N 0.687 119.942 119.800 -0.909 0.000 2.181 216 Q HA -0.165 4.174 4.340 -0.002 0.000 0.205 216 Q C 1.806 177.092 176.000 -1.190 0.000 0.980 216 Q CA 1.119 56.083 55.803 -1.399 0.000 0.862 216 Q CB -0.084 27.402 28.738 -2.087 0.000 0.905 216 Q HN 0.543 nan 8.270 nan 0.000 0.429 217 Q N 0.136 119.487 119.800 -0.748 0.000 2.436 217 Q HA -0.063 4.276 4.340 -0.002 0.000 0.209 217 Q C 1.259 177.008 176.000 -0.418 0.000 0.965 217 Q CA 0.555 56.112 55.803 -0.411 0.000 0.910 217 Q CB 0.114 28.729 28.738 -0.204 0.000 0.980 217 Q HN 0.247 nan 8.270 nan 0.000 0.491 218 K N 0.598 120.634 120.400 -0.607 0.000 2.487 218 K HA -0.000 4.319 4.320 -0.002 0.000 0.192 218 K C 0.338 176.556 176.600 -0.637 0.000 1.027 218 K CA -0.111 55.870 56.287 -0.510 0.000 1.054 218 K CB 0.092 32.357 32.500 -0.393 0.000 0.824 218 K HN 0.006 nan 8.250 nan 0.000 0.510 219 N N 2.233 120.407 118.700 -0.876 0.000 2.421 219 N HA -0.034 4.705 4.740 -0.002 0.000 0.260 219 N C -0.175 175.231 175.510 -0.172 0.000 1.173 219 N CA 0.223 52.926 53.050 -0.578 0.000 0.960 219 N CB 0.670 38.765 38.487 -0.654 0.000 1.273 219 N HN -0.026 nan 8.380 nan 0.000 0.497 220 D N 2.388 122.760 120.400 -0.047 0.000 2.312 220 D HA -0.069 4.570 4.640 -0.002 0.000 0.211 220 D C 1.260 177.589 176.300 0.049 0.000 0.964 220 D CA 0.679 54.684 54.000 0.009 0.000 0.877 220 D CB 0.478 41.297 40.800 0.031 0.000 0.924 220 D HN 0.459 nan 8.370 nan 0.000 0.515 221 K N 0.169 120.618 120.400 0.082 0.000 2.026 221 K HA -0.042 4.277 4.320 -0.002 0.000 0.208 221 K C 2.072 178.724 176.600 0.086 0.000 1.048 221 K CA 0.881 57.224 56.287 0.095 0.000 0.929 221 K CB -0.936 31.641 32.500 0.129 0.000 0.713 221 K HN 0.120 nan 8.250 nan 0.000 0.439 222 T N 1.201 115.807 114.554 0.088 0.000 2.708 222 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 222 T C 2.033 176.794 174.700 0.101 0.000 1.037 222 T CA 1.388 63.552 62.100 0.106 0.000 1.146 222 T CB -0.108 68.838 68.868 0.130 0.000 0.865 222 T HN 0.275 nan 8.240 nan 0.000 0.435 223 R N 0.608 121.152 120.500 0.074 0.000 2.091 223 R HA -0.075 4.264 4.340 -0.002 0.000 0.238 223 R C 2.578 178.929 176.300 0.084 0.000 1.136 223 R CA 1.146 57.295 56.100 0.082 0.000 0.959 223 R CB 0.011 30.338 30.300 0.044 0.000 0.856 223 R HN 0.145 nan 8.270 nan 0.000 0.437 224 R N 0.020 120.558 120.500 0.065 0.000 2.081 224 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 224 R C 2.277 178.608 176.300 0.052 0.000 1.131 224 R CA 1.139 57.271 56.100 0.054 0.000 0.960 224 R CB -0.845 29.482 30.300 0.044 0.000 0.856 224 R HN 0.183 nan 8.270 nan 0.000 0.436 225 V N 1.882 121.832 119.914 0.059 0.000 2.295 225 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 225 V C 2.544 178.672 176.094 0.058 0.000 1.049 225 V CA 1.619 63.948 62.300 0.047 0.000 1.024 225 V CB -0.506 31.350 31.823 0.055 0.000 0.648 225 V HN 0.201 nan 8.190 nan 0.000 0.447 226 L N -0.481 120.809 121.223 0.111 0.000 2.046 226 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 226 L C 2.563 179.529 176.870 0.160 0.000 1.077 226 L CA 1.733 56.679 54.840 0.176 0.000 0.747 226 L CB -0.698 41.529 42.059 0.280 0.000 0.896 226 L HN 0.384 nan 8.230 nan 0.000 0.432 227 E N -0.049 120.227 120.200 0.126 0.000 2.110 227 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 227 E C 2.101 178.716 176.600 0.026 0.000 0.988 227 E CA 0.709 57.168 56.400 0.098 0.000 0.804 227 E CB 0.099 29.847 29.700 0.081 0.000 0.745 227 E HN 0.254 nan 8.360 nan 0.000 0.458 228 K N 0.100 120.497 120.400 -0.004 0.000 2.211 228 K HA -0.057 4.261 4.320 -0.002 0.000 0.203 228 K C 1.694 178.217 176.600 -0.130 0.000 1.050 228 K CA 0.955 57.212 56.287 -0.051 0.000 0.945 228 K CB 0.024 32.499 32.500 -0.041 0.000 0.732 228 K HN 0.094 nan 8.250 nan 0.000 0.451 229 A N -1.369 121.338 122.820 -0.189 0.000 2.014 229 A HA 0.193 4.512 4.320 -0.002 0.000 0.210 229 A C 1.367 178.531 177.584 -0.700 0.000 1.188 229 A CA 0.314 52.077 52.037 -0.457 0.000 0.731 229 A CB 0.120 18.787 19.000 -0.555 0.000 0.858 229 A HN 0.199 nan 8.150 nan 0.000 0.464 230 F N -1.390 118.333 119.950 -0.378 0.000 2.831 230 F HA 0.444 4.970 4.527 -0.002 0.000 0.334 230 F C 1.187 176.881 175.800 -0.176 0.000 1.071 230 F CA 0.547 58.244 58.000 -0.505 0.000 1.172 230 F CB 0.990 39.260 39.000 -1.216 0.000 1.054 230 F HN 0.430 nan 8.300 nan 0.000 0.572 231 G N 1.228 110.086 108.800 0.096 0.000 2.707 231 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.686 231 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.686 231 G C 0.355 175.365 174.900 0.184 0.000 1.315 231 G CA -0.038 45.132 45.100 0.117 0.000 0.832 231 G HN 0.278 nan 8.290 nan 0.000 0.573 232 E N 0.047 120.326 120.200 0.131 0.000 2.051 232 E HA -0.047 4.302 4.350 -0.002 0.000 0.192 232 E C 2.768 179.452 176.600 0.141 0.000 0.991 232 E CA 2.135 58.607 56.400 0.120 0.000 0.799 232 E CB -0.274 29.471 29.700 0.076 0.000 0.748 232 E HN 1.144 nan 8.360 nan 0.000 0.449 233 A N 0.541 123.446 122.820 0.141 0.000 1.898 233 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 233 A C 1.919 179.596 177.584 0.154 0.000 1.181 233 A CA 1.297 53.405 52.037 0.119 0.000 0.620 233 A CB -1.261 17.799 19.000 0.100 0.000 0.819 233 A HN 0.684 nan 8.150 nan 0.000 0.442 234 W N 0.591 121.908 121.300 0.028 0.000 2.335 234 W HA -0.176 4.483 4.660 -0.001 0.000 0.311 234 W C 2.484 178.996 176.519 -0.012 0.000 1.213 234 W CA 2.440 59.782 57.345 -0.005 0.000 1.274 234 W CB -0.069 29.396 29.460 0.008 0.000 1.148 234 W HN 0.363 nan 8.180 nan 0.000 0.498 235 A N -0.002 123.101 122.820 0.472 0.000 1.902 235 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 235 A C 1.766 179.430 177.584 0.134 0.000 1.181 235 A CA 2.144 54.394 52.037 0.355 0.000 0.623 235 A CB -1.051 18.127 19.000 0.295 0.000 0.818 235 A HN 0.412 nan 8.150 nan 0.000 0.443 236 E N 0.288 120.538 120.200 0.082 0.000 2.077 236 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 236 E C 2.149 178.721 176.600 -0.046 0.000 0.989 236 E CA 1.728 58.140 56.400 0.020 0.000 0.800 236 E CB -0.327 29.384 29.700 0.019 0.000 0.746 236 E HN 0.575 nan 8.360 nan 0.000 0.452 237 R N -1.309 119.130 120.500 -0.102 0.000 2.081 237 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 237 R C 2.264 178.405 176.300 -0.266 0.000 1.131 237 R CA 1.540 57.526 56.100 -0.190 0.000 0.960 237 R CB -0.570 29.583 30.300 -0.245 0.000 0.856 237 R HN 0.325 nan 8.270 nan 0.000 0.436 238 Y N 0.797 120.782 120.300 -0.525 0.000 2.163 238 Y HA -0.161 4.388 4.550 -0.002 0.000 0.288 238 Y C 2.193 177.922 175.900 -0.284 0.000 1.136 238 Y CA 2.097 59.854 58.100 -0.573 0.000 1.147 238 Y CB -0.107 37.825 38.460 -0.881 0.000 0.987 238 Y HN 0.024 nan 8.280 nan 0.000 0.509 239 M N -0.895 118.673 119.600 -0.053 0.000 2.175 239 M HA -0.181 4.298 4.480 -0.002 0.000 0.264 239 M C 2.287 178.575 176.300 -0.020 0.000 1.063 239 M CA 2.018 57.318 55.300 0.001 0.000 1.119 239 M CB -0.383 32.281 32.600 0.106 0.000 1.377 239 M HN 0.396 nan 8.290 nan 0.000 0.415 240 S N -0.911 114.751 115.700 -0.063 0.000 2.470 240 S HA 0.004 4.473 4.470 -0.002 0.000 0.225 240 S C 1.740 176.275 174.600 -0.108 0.000 1.006 240 S CA 0.347 58.516 58.200 -0.052 0.000 0.934 240 S CB 0.046 63.216 63.200 -0.050 0.000 0.778 240 S HN 0.416 nan 8.310 nan 0.000 0.517 241 Q N 0.147 119.833 119.800 -0.191 0.000 2.431 241 Q HA 0.371 4.710 4.340 -0.002 0.000 0.244 241 Q C 2.101 177.924 176.000 -0.296 0.000 0.880 241 Q CA 0.579 56.254 55.803 -0.213 0.000 0.954 241 Q CB 0.093 28.711 28.738 -0.200 0.000 1.105 241 Q HN 0.507 nan 8.270 nan 0.000 0.558 242 V N 0.595 120.235 119.914 -0.457 0.000 2.627 242 V HA 0.014 4.133 4.120 -0.002 0.000 0.239 242 V C 2.206 177.960 176.094 -0.566 0.000 1.077 242 V CA 0.748 62.688 62.300 -0.601 0.000 1.103 242 V CB -0.247 30.979 31.823 -0.994 0.000 0.802 242 V HN 0.093 nan 8.190 nan 0.000 0.482 243 L N -1.174 119.662 121.223 -0.644 0.000 2.034 243 L HA 0.107 4.446 4.340 -0.002 0.000 0.203 243 L C 0.727 177.235 176.870 -0.603 0.000 1.074 243 L CA 1.645 56.070 54.840 -0.692 0.000 0.748 243 L CB -0.137 41.339 42.059 -0.971 0.000 0.905 243 L HN 0.264 nan 8.230 nan 0.000 0.439 244 F N 0.729 120.684 119.950 0.008 0.000 2.471 244 F HA 0.163 4.688 4.527 -0.002 0.000 0.318 244 F C -0.212 175.542 175.800 -0.076 0.000 1.308 244 F CA -1.487 56.560 58.000 0.078 0.000 1.162 244 F CB 0.259 39.306 39.000 0.078 0.000 1.383 244 F HN 0.065 nan 8.300 nan 0.000 0.552 245 D N 0.862 121.191 120.400 -0.117 0.000 2.383 245 D HA 0.074 4.713 4.640 -0.002 0.000 0.252 245 D C 0.023 176.266 176.300 -0.095 0.000 1.166 245 D CA -0.080 53.835 54.000 -0.141 0.000 0.879 245 D CB 2.116 42.789 40.800 -0.211 0.000 1.164 245 D HN 0.053 nan 8.370 nan 0.000 0.462 246 V N 4.120 124.011 119.914 -0.037 0.000 2.427 246 V HA 0.088 4.207 4.120 -0.002 0.000 0.268 246 V C 0.862 176.943 176.094 -0.022 0.000 1.046 246 V CA -0.746 61.550 62.300 -0.006 0.000 0.970 246 V CB 0.202 32.029 31.823 0.006 0.000 1.001 246 V HN 0.467 nan 8.190 nan 0.000 0.476 247 I N 3.365 123.927 120.570 -0.014 0.000 2.638 247 I HA 0.678 4.847 4.170 -0.002 0.000 0.286 247 I C -0.141 175.978 176.117 0.005 0.000 1.088 247 I CA -0.075 61.219 61.300 -0.010 0.000 1.397 247 I CB 0.820 38.821 38.000 0.000 0.000 1.414 247 I HN 0.577 nan 8.210 nan 0.000 0.566 248 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 248 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 248 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 248 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481