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 1fof_1_B DATA FIRST_RESID 20 DATA SEQUENCE GSITENTSWN KEFSAEAVNG VFVLcKSSSK ScATNDLARA SKEYLPASTF DATA SEQUENCE KIPNAIIGLE TGVIKNEHQV FKWDGKPRAM KQWERDLTLR GAIQVSAVPV DATA SEQUENCE FQQIAREVGE VRMQKYLKKF SYGNQNISGG IDKFWLEGQL RISAVNQVEF DATA SEQUENCE LESLYLNKLS ASKENQLIVK EALVTEAAPE YLVHSKTGFS GVGTESNPGV DATA SEQUENCE AWWVGWVEKE TEVYFFAFNM DIDNESKLPL RKSIPTKIME SEGIIG 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 20 G C 0.000 174.904 174.900 0.006 0.000 0.946 20 G CA 0.000 45.100 45.100 0.001 0.000 0.502 21 S N -1.537 114.172 115.700 0.015 0.000 2.651 21 S HA 0.862 5.333 4.470 0.001 0.000 0.279 21 S C -1.132 173.482 174.600 0.024 0.000 1.148 21 S CA -0.734 57.475 58.200 0.016 0.000 0.837 21 S CB 2.115 65.324 63.200 0.015 0.000 1.138 21 S HN 1.570 nan 8.310 nan 0.000 0.478 22 I N 0.621 121.203 120.570 0.020 0.000 2.722 22 I HA 0.673 4.844 4.170 0.001 0.000 0.295 22 I C -1.606 174.517 176.117 0.011 0.000 1.161 22 I CA -0.100 61.215 61.300 0.025 0.000 1.032 22 I CB 2.271 40.289 38.000 0.030 0.000 1.244 22 I HN 0.898 nan 8.210 nan 0.000 0.421 23 T N 4.908 119.463 114.554 0.002 0.000 2.912 23 T HA 0.311 4.662 4.350 0.001 0.000 0.299 23 T C -1.116 173.554 174.700 -0.050 0.000 1.052 23 T CA -0.528 61.558 62.100 -0.023 0.000 0.996 23 T CB 1.898 70.749 68.868 -0.028 0.000 1.070 23 T HN 0.604 nan 8.240 nan 0.000 0.465 24 E N 2.053 122.217 120.200 -0.061 0.000 2.266 24 E HA 0.405 4.755 4.350 0.001 0.000 0.277 24 E C -0.215 176.300 176.600 -0.142 0.000 1.018 24 E CA -0.532 55.815 56.400 -0.088 0.000 0.840 24 E CB 0.707 30.371 29.700 -0.059 0.000 1.082 24 E HN 0.780 nan 8.360 nan 0.000 0.395 25 N N 0.494 119.057 118.700 -0.228 0.000 2.966 25 N HA 0.378 5.118 4.740 0.001 0.000 0.314 25 N C -0.070 175.298 175.510 -0.237 0.000 1.397 25 N CA -0.576 52.301 53.050 -0.288 0.000 0.776 25 N CB 1.841 40.015 38.487 -0.521 0.000 1.576 25 N HN 0.389 nan 8.380 nan 0.000 0.592 26 T N -4.785 109.645 114.554 -0.208 0.000 3.046 26 T HA 0.067 4.417 4.350 0.001 0.000 0.270 26 T C 1.393 176.065 174.700 -0.046 0.000 0.920 26 T CA 0.276 62.318 62.100 -0.098 0.000 0.874 26 T CB -0.610 68.226 68.868 -0.053 0.000 1.214 26 T HN 0.516 nan 8.240 nan 0.000 0.536 27 S N -0.033 115.594 115.700 -0.122 0.000 2.537 27 S HA -0.035 4.435 4.470 0.001 0.000 0.240 27 S C 1.053 175.804 174.600 0.253 0.000 0.981 27 S CA 0.059 58.268 58.200 0.014 0.000 0.948 27 S CB -0.794 62.398 63.200 -0.014 0.000 0.759 27 S HN 0.657 nan 8.310 nan 0.000 0.531 28 W N 1.711 123.101 121.300 0.149 0.000 3.013 28 W HA 0.431 5.091 4.660 0.001 0.000 0.280 28 W C 1.357 178.065 176.519 0.314 0.000 1.249 28 W CA -1.226 56.253 57.345 0.224 0.000 1.577 28 W CB -1.295 28.365 29.460 0.334 0.000 1.057 28 W HN 0.258 nan 8.180 nan 0.000 0.613 29 N N 2.001 120.953 118.700 0.420 0.000 2.132 29 N HA -0.228 4.513 4.740 0.001 0.000 0.191 29 N C 1.673 177.388 175.510 0.341 0.000 1.015 29 N CA 2.319 55.571 53.050 0.337 0.000 0.864 29 N CB -0.600 37.969 38.487 0.137 0.000 1.006 29 N HN 0.430 nan 8.380 nan 0.000 0.430 30 K N 0.956 121.502 120.400 0.244 0.000 2.113 30 K HA -0.113 4.208 4.320 0.001 0.000 0.208 30 K C 1.338 178.026 176.600 0.147 0.000 1.047 30 K CA 1.137 57.521 56.287 0.163 0.000 0.928 30 K CB -0.140 32.429 32.500 0.116 0.000 0.716 30 K HN 0.028 nan 8.250 nan 0.000 0.446 31 E N 0.497 120.790 120.200 0.156 0.000 2.153 31 E HA -0.119 4.232 4.350 0.001 0.000 0.194 31 E C 1.886 178.450 176.600 -0.061 0.000 0.988 31 E CA 1.083 57.472 56.400 -0.018 0.000 0.811 31 E CB -0.251 29.357 29.700 -0.154 0.000 0.746 31 E HN 0.410 nan 8.360 nan 0.000 0.466 32 F N 1.261 121.257 119.950 0.077 0.000 2.179 32 F HA -0.120 4.407 4.527 0.001 0.000 0.292 32 F C 2.778 178.609 175.800 0.052 0.000 1.089 32 F CA 1.208 59.259 58.000 0.084 0.000 1.295 32 F CB -0.707 38.362 39.000 0.115 0.000 1.041 32 F HN -0.022 nan 8.300 nan 0.000 0.487 33 S N 0.547 116.399 115.700 0.254 0.000 2.382 33 S HA -0.190 4.280 4.470 0.001 0.000 0.228 33 S C 2.234 176.884 174.600 0.084 0.000 1.027 33 S CA 0.843 59.128 58.200 0.141 0.000 0.991 33 S CB -1.125 62.142 63.200 0.113 0.000 0.823 33 S HN 0.257 nan 8.310 nan 0.000 0.469 34 A N 1.787 124.645 122.820 0.064 0.000 1.978 34 A HA -0.096 4.224 4.320 0.001 0.000 0.220 34 A C 2.055 179.642 177.584 0.006 0.000 1.170 34 A CA 1.551 53.601 52.037 0.022 0.000 0.636 34 A CB -0.366 18.633 19.000 -0.001 0.000 0.810 34 A HN 0.564 nan 8.150 nan 0.000 0.448 35 E N -1.587 118.618 120.200 0.009 0.000 2.501 35 E HA 0.381 4.731 4.350 0.001 0.000 0.201 35 E C 0.560 177.176 176.600 0.026 0.000 1.016 35 E CA 0.505 56.902 56.400 -0.006 0.000 0.920 35 E CB 0.065 29.739 29.700 -0.043 0.000 1.023 35 E HN 0.798 nan 8.360 nan 0.000 0.474 36 A N 0.735 123.587 122.820 0.053 0.000 2.687 36 A HA -0.176 4.145 4.320 0.001 0.000 0.299 36 A C 0.196 177.829 177.584 0.081 0.000 1.497 36 A CA 0.566 52.641 52.037 0.063 0.000 0.751 36 A CB -2.175 16.848 19.000 0.038 0.000 1.048 36 A HN 0.073 nan 8.150 nan 0.000 0.464 37 V N 0.255 120.249 119.914 0.134 0.000 2.483 37 V HA 0.329 4.449 4.120 0.001 0.000 0.295 37 V C 0.479 176.710 176.094 0.229 0.000 1.035 37 V CA -0.463 61.939 62.300 0.170 0.000 0.896 37 V CB 1.850 33.789 31.823 0.193 0.000 0.986 37 V HN 0.608 nan 8.190 nan 0.000 0.447 38 N N 3.067 121.849 118.700 0.137 0.000 2.527 38 N HA 0.670 5.411 4.740 0.001 0.000 0.236 38 N C 0.095 175.629 175.510 0.040 0.000 0.999 38 N CA -0.108 52.985 53.050 0.072 0.000 0.935 38 N CB 1.399 39.901 38.487 0.025 0.000 1.132 38 N HN 0.942 nan 8.380 nan 0.000 0.511 39 G N 0.274 109.104 108.800 0.050 0.000 2.619 39 G HA2 0.572 4.532 3.960 0.001 0.000 0.305 39 G HA3 0.572 4.532 3.960 0.001 0.000 0.305 39 G C -1.912 172.908 174.900 -0.133 0.000 1.330 39 G CA -0.352 44.716 45.100 -0.054 0.000 0.789 39 G HN 0.350 nan 8.290 nan 0.000 0.487 40 V N -0.494 119.342 119.914 -0.131 0.000 3.012 40 V HA 0.844 4.964 4.120 0.001 0.000 0.307 40 V C -1.974 174.315 176.094 0.325 0.000 1.166 40 V CA -1.000 61.316 62.300 0.028 0.000 0.974 40 V CB 1.943 33.767 31.823 0.002 0.000 1.040 40 V HN 0.935 nan 8.190 nan 0.000 0.428 41 F N 5.130 125.330 119.950 0.416 0.000 2.529 41 F HA 0.810 5.337 4.527 0.001 0.000 0.320 41 F C -1.033 175.049 175.800 0.470 0.000 1.118 41 F CA -0.647 57.666 58.000 0.521 0.000 0.915 41 F CB 2.127 41.478 39.000 0.586 0.000 1.161 41 F HN 0.399 nan 8.300 nan 0.000 0.445 42 V N 6.842 126.709 119.914 -0.078 0.000 2.444 42 V HA 0.466 4.587 4.120 0.001 0.000 0.294 42 V C -1.166 174.712 176.094 -0.361 0.000 1.022 42 V CA -0.699 61.568 62.300 -0.054 0.000 0.850 42 V CB 1.600 33.478 31.823 0.091 0.000 0.992 42 V HN 0.584 nan 8.190 nan 0.000 0.426 43 L N 6.227 127.358 121.223 -0.152 0.000 2.376 43 L HA 0.770 5.111 4.340 0.001 0.000 0.275 43 L C -0.713 176.265 176.870 0.180 0.000 0.987 43 L CA 0.194 54.996 54.840 -0.063 0.000 0.828 43 L CB 1.376 43.406 42.059 -0.049 0.000 1.249 43 L HN 0.772 nan 8.230 nan 0.000 0.409 44 c N 3.666 122.403 118.600 0.228 0.000 2.455 44 c HA 0.537 5.107 4.570 0.001 0.000 0.320 44 c C -0.155 174.068 174.090 0.221 0.000 1.226 44 c CA -1.109 55.362 56.329 0.236 0.000 1.569 44 c CB 1.470 44.121 42.510 0.235 0.000 2.200 44 c HN 0.811 nan 8.230 nan 0.000 0.491 45 K N 1.693 122.173 120.400 0.133 0.000 2.253 45 K HA 0.243 4.564 4.320 0.001 0.000 0.277 45 K C 1.135 177.713 176.600 -0.037 0.000 1.053 45 K CA -0.047 56.196 56.287 -0.073 0.000 0.892 45 K CB 0.968 33.459 32.500 -0.016 0.000 1.102 45 K HN 0.781 nan 8.250 nan 0.000 0.469 46 S N 2.558 118.195 115.700 -0.105 0.000 2.353 46 S HA -0.201 4.270 4.470 0.001 0.000 0.222 46 S C 1.783 176.392 174.600 0.014 0.000 1.035 46 S CA 2.351 60.587 58.200 0.060 0.000 1.025 46 S CB -0.286 62.922 63.200 0.013 0.000 0.902 46 S HN 0.834 nan 8.310 nan 0.000 0.440 47 S N 1.273 116.942 115.700 -0.052 0.000 2.374 47 S HA -0.131 4.339 4.470 0.001 0.000 0.227 47 S C 1.955 176.555 174.600 -0.001 0.000 1.037 47 S CA 1.810 59.997 58.200 -0.021 0.000 1.024 47 S CB -0.991 62.187 63.200 -0.037 0.000 0.861 47 S HN 0.778 nan 8.310 nan 0.000 0.456 48 S N 0.566 116.266 115.700 0.000 0.000 2.556 48 S HA 0.311 4.781 4.470 0.001 0.000 0.216 48 S C 0.448 175.062 174.600 0.023 0.000 0.970 48 S CA -0.156 58.053 58.200 0.015 0.000 0.912 48 S CB -0.565 62.649 63.200 0.023 0.000 0.790 48 S HN 0.565 nan 8.310 nan 0.000 0.504 49 K N 0.819 121.237 120.400 0.030 0.000 3.035 49 K HA -0.147 4.174 4.320 0.001 0.000 0.262 49 K C -0.301 176.322 176.600 0.038 0.000 1.024 49 K CA 0.767 57.074 56.287 0.032 0.000 0.748 49 K CB -2.229 30.279 32.500 0.013 0.000 1.247 49 K HN 0.442 nan 8.250 nan 0.000 0.482 50 S N 0.181 115.913 115.700 0.054 0.000 2.473 50 S HA 0.574 5.045 4.470 0.001 0.000 0.307 50 S C -0.191 174.464 174.600 0.092 0.000 1.094 50 S CA -0.761 57.476 58.200 0.061 0.000 1.070 50 S CB 1.015 64.250 63.200 0.058 0.000 1.019 50 S HN 0.349 nan 8.310 nan 0.000 0.480 51 c N 3.431 122.082 118.600 0.084 0.000 2.529 51 c HA 0.986 5.556 4.570 0.001 0.000 0.329 51 c C 0.337 174.487 174.090 0.100 0.000 1.194 51 c CA -0.581 55.814 56.329 0.110 0.000 1.779 51 c CB 0.762 43.327 42.510 0.092 0.000 2.322 51 c HN 1.012 nan 8.230 nan 0.000 0.500 52 A N 1.249 124.158 122.820 0.149 0.000 2.414 52 A HA 0.914 5.235 4.320 0.001 0.000 0.306 52 A C -0.582 177.101 177.584 0.166 0.000 1.054 52 A CA -0.282 51.801 52.037 0.078 0.000 0.724 52 A CB 1.761 20.776 19.000 0.025 0.000 1.267 52 A HN 0.885 nan 8.150 nan 0.000 0.418 53 T N -0.087 114.488 114.554 0.035 0.000 2.853 53 T HA 0.356 4.707 4.350 0.001 0.000 0.311 53 T C 0.414 175.141 174.700 0.044 0.000 1.307 53 T CA -0.075 62.141 62.100 0.193 0.000 1.019 53 T CB 1.079 70.041 68.868 0.156 0.000 1.264 53 T HN 0.812 nan 8.240 nan 0.000 0.497 54 N N 1.744 120.557 118.700 0.189 0.000 2.424 54 N HA 0.036 4.777 4.740 0.001 0.000 0.178 54 N C -0.281 175.199 175.510 -0.051 0.000 1.060 54 N CA 0.313 53.386 53.050 0.038 0.000 0.901 54 N CB 0.379 38.905 38.487 0.066 0.000 0.979 54 N HN 0.571 nan 8.380 nan 0.000 0.451 55 D N 0.280 120.670 120.400 -0.016 0.000 2.323 55 D HA 0.225 4.866 4.640 0.001 0.000 0.242 55 D C 0.907 177.209 176.300 0.003 0.000 1.347 55 D CA -0.391 53.587 54.000 -0.036 0.000 0.988 55 D CB 0.945 41.698 40.800 -0.077 0.000 1.314 55 D HN -0.097 nan 8.370 nan 0.000 0.564 56 L N 1.882 123.105 121.223 -0.000 0.000 2.042 56 L HA -0.161 4.180 4.340 0.001 0.000 0.210 56 L C 2.498 179.377 176.870 0.016 0.000 1.076 56 L CA 1.643 56.490 54.840 0.012 0.000 0.749 56 L CB -0.234 41.826 42.059 0.001 0.000 0.893 56 L HN 0.411 nan 8.230 nan 0.000 0.432 57 A N 0.136 122.959 122.820 0.005 0.000 1.845 57 A HA -0.268 4.053 4.320 0.001 0.000 0.215 57 A C 2.420 180.017 177.584 0.021 0.000 1.195 57 A CA 1.955 53.996 52.037 0.007 0.000 0.616 57 A CB -0.623 18.376 19.000 -0.002 0.000 0.832 57 A HN 0.345 nan 8.150 nan 0.000 0.443 58 R N -0.451 120.066 120.500 0.028 0.000 2.148 58 R HA -0.038 4.303 4.340 0.001 0.000 0.227 58 R C 2.163 178.522 176.300 0.098 0.000 1.103 58 R CA 1.197 57.337 56.100 0.067 0.000 0.983 58 R CB -0.377 29.948 30.300 0.042 0.000 0.874 58 R HN 0.452 nan 8.270 nan 0.000 0.451 59 A N -0.327 122.540 122.820 0.077 0.000 2.024 59 A HA -0.106 4.215 4.320 0.001 0.000 0.220 59 A C 1.930 179.578 177.584 0.107 0.000 1.164 59 A CA 1.835 53.936 52.037 0.105 0.000 0.643 59 A CB -0.175 18.880 19.000 0.092 0.000 0.806 59 A HN 0.361 nan 8.150 nan 0.000 0.451 60 S N -0.792 114.950 115.700 0.070 0.000 2.535 60 S HA 0.125 4.596 4.470 0.001 0.000 0.214 60 S C 0.587 175.198 174.600 0.018 0.000 0.980 60 S CA -0.185 58.043 58.200 0.047 0.000 0.907 60 S CB 0.114 63.328 63.200 0.023 0.000 0.790 60 S HN 0.528 nan 8.310 nan 0.000 0.510 61 K N 2.372 122.778 120.400 0.010 0.000 2.326 61 K HA 0.184 4.505 4.320 0.001 0.000 0.275 61 K C -0.278 176.195 176.600 -0.212 0.000 1.018 61 K CA 0.249 56.455 56.287 -0.135 0.000 0.962 61 K CB 0.557 32.954 32.500 -0.171 0.000 0.953 61 K HN 0.331 nan 8.250 nan 0.000 0.475 62 E N 2.596 122.599 120.200 -0.328 0.000 2.175 62 E HA 0.249 4.599 4.350 0.001 0.000 0.278 62 E C -1.053 175.330 176.600 -0.362 0.000 0.969 62 E CA -0.528 55.764 56.400 -0.180 0.000 0.796 62 E CB 0.927 30.589 29.700 -0.062 0.000 1.104 62 E HN 0.343 nan 8.360 nan 0.000 0.395 63 Y N 0.527 120.973 120.300 0.244 0.000 2.633 63 Y HA 0.327 4.877 4.550 0.001 0.000 0.339 63 Y C 0.218 176.346 175.900 0.380 0.000 1.045 63 Y CA -1.248 57.003 58.100 0.252 0.000 1.098 63 Y CB 0.980 39.531 38.460 0.151 0.000 1.296 63 Y HN 0.334 nan 8.280 nan 0.000 0.494 64 L N 3.401 124.916 121.223 0.486 0.000 2.540 64 L HA -0.006 4.334 4.340 0.001 0.000 0.276 64 L C -1.639 175.565 176.870 0.557 0.000 1.212 64 L CA -0.879 54.199 54.840 0.397 0.000 0.893 64 L CB 0.470 42.697 42.059 0.280 0.000 1.138 64 L HN 0.511 nan 8.230 nan 0.000 0.491 65 P HA -0.092 nan 4.420 nan 0.000 0.219 65 P C 0.658 178.085 177.300 0.212 0.000 1.150 65 P CA 1.173 64.385 63.100 0.186 0.000 0.814 65 P CB 0.209 32.099 31.700 0.317 0.000 0.787 66 A N -1.022 122.004 122.820 0.345 0.000 5.700 66 A HA -0.309 4.011 4.320 0.001 0.000 0.288 66 A C 1.901 179.690 177.584 0.343 0.000 2.009 66 A CA 1.557 53.806 52.037 0.353 0.000 0.716 66 A CB -2.252 16.962 19.000 0.357 0.000 1.208 66 A HN 0.123 nan 8.150 nan 0.000 0.371 67 S N 0.245 116.097 115.700 0.254 0.000 2.500 67 S HA -0.039 4.431 4.470 0.001 0.000 0.239 67 S C 1.878 176.475 174.600 -0.004 0.000 0.989 67 S CA 2.071 60.334 58.200 0.105 0.000 0.951 67 S CB -0.793 62.473 63.200 0.109 0.000 0.759 67 S HN 1.658 nan 8.310 nan 0.000 0.523 68 T N -1.158 113.412 114.554 0.027 0.000 3.007 68 T HA -0.009 4.342 4.350 0.001 0.000 0.270 68 T C 1.333 175.999 174.700 -0.058 0.000 1.107 68 T CA 0.428 62.498 62.100 -0.050 0.000 1.118 68 T CB -0.541 68.195 68.868 -0.220 0.000 0.889 68 T HN 0.352 nan 8.240 nan 0.000 0.506 69 F N 2.030 121.855 119.950 -0.207 0.000 2.604 69 F HA 0.281 4.809 4.527 0.001 0.000 0.298 69 F C 2.009 177.511 175.800 -0.497 0.000 1.131 69 F CA 0.150 57.940 58.000 -0.351 0.000 1.457 69 F CB -0.255 38.471 39.000 -0.458 0.000 1.095 69 F HN 0.061 nan 8.300 nan 0.000 0.574 70 K N 0.167 120.243 120.400 -0.540 0.000 2.280 70 K HA -0.158 4.163 4.320 0.001 0.000 0.202 70 K C 1.971 178.307 176.600 -0.440 0.000 1.047 70 K CA 1.395 57.231 56.287 -0.753 0.000 0.942 70 K CB -0.163 31.764 32.500 -0.956 0.000 0.739 70 K HN 0.375 nan 8.250 nan 0.000 0.457 71 I N 1.524 121.909 120.570 -0.308 0.000 2.110 71 I HA -0.193 3.977 4.170 0.001 0.000 0.236 71 I C -0.778 175.241 176.117 -0.164 0.000 1.068 71 I CA 1.039 62.268 61.300 -0.118 0.000 1.333 71 I CB -1.280 36.772 38.000 0.087 0.000 1.054 71 I HN 0.071 nan 8.210 nan 0.000 0.402 72 P HA -0.167 nan 4.420 nan 0.000 0.219 72 P C 1.111 178.158 177.300 -0.421 0.000 1.150 72 P CA 1.733 64.638 63.100 -0.325 0.000 0.814 72 P CB -0.361 30.877 31.700 -0.770 0.000 0.787 73 N N 0.062 118.293 118.700 -0.782 0.000 2.120 73 N HA -0.141 4.600 4.740 0.001 0.000 0.188 73 N C 1.915 177.342 175.510 -0.137 0.000 1.024 73 N CA 1.104 53.862 53.050 -0.487 0.000 0.852 73 N CB -0.218 37.967 38.487 -0.503 0.000 1.003 73 N HN -0.019 nan 8.380 nan 0.000 0.424 74 A N 1.181 123.990 122.820 -0.019 0.000 1.902 74 A HA -0.100 4.221 4.320 0.001 0.000 0.217 74 A C 2.099 179.670 177.584 -0.022 0.000 1.181 74 A CA 0.948 53.023 52.037 0.064 0.000 0.623 74 A CB -0.618 18.461 19.000 0.133 0.000 0.818 74 A HN 0.321 nan 8.150 nan 0.000 0.443 75 I N -0.322 120.224 120.570 -0.040 0.000 2.179 75 I HA -0.271 3.899 4.170 0.001 0.000 0.242 75 I C 2.293 178.362 176.117 -0.081 0.000 1.088 75 I CA 1.460 62.743 61.300 -0.029 0.000 1.357 75 I CB -0.382 37.617 38.000 -0.002 0.000 1.051 75 I HN 0.296 nan 8.210 nan 0.000 0.409 76 I N 0.739 121.224 120.570 -0.142 0.000 2.286 76 I HA -0.193 3.977 4.170 0.001 0.000 0.248 76 I C 2.679 178.632 176.117 -0.275 0.000 1.115 76 I CA 1.514 62.575 61.300 -0.398 0.000 1.392 76 I CB -0.869 36.904 38.000 -0.378 0.000 1.065 76 I HN 0.264 nan 8.210 nan 0.000 0.418 77 G N 1.025 109.736 108.800 -0.150 0.000 2.418 77 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 77 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 77 G C 1.720 176.576 174.900 -0.074 0.000 1.158 77 G CA 0.535 45.578 45.100 -0.095 0.000 0.771 77 G HN 0.254 nan 8.290 nan 0.000 0.545 78 L N -0.303 120.879 121.223 -0.068 0.000 2.044 78 L HA 0.033 4.374 4.340 0.001 0.000 0.205 78 L C 2.780 179.618 176.870 -0.053 0.000 1.075 78 L CA 1.211 56.023 54.840 -0.046 0.000 0.747 78 L CB -0.259 41.781 42.059 -0.032 0.000 0.903 78 L HN 0.173 nan 8.230 nan 0.000 0.435 79 E N 0.020 120.166 120.200 -0.089 0.000 2.153 79 E HA -0.198 4.153 4.350 0.001 0.000 0.194 79 E C 2.010 178.589 176.600 -0.036 0.000 0.988 79 E CA 1.782 58.143 56.400 -0.065 0.000 0.811 79 E CB -0.076 29.546 29.700 -0.130 0.000 0.746 79 E HN 0.497 nan 8.360 nan 0.000 0.466 80 T N -4.290 110.216 114.554 -0.081 0.000 3.081 80 T HA 0.257 4.608 4.350 0.001 0.000 0.255 80 T C 1.567 176.266 174.700 -0.002 0.000 1.113 80 T CA 0.624 62.717 62.100 -0.012 0.000 1.082 80 T CB 0.281 69.137 68.868 -0.019 0.000 0.939 80 T HN 0.279 nan 8.240 nan 0.000 0.506 81 G N 0.398 109.188 108.800 -0.017 0.000 2.195 81 G HA2 -0.318 3.643 3.960 0.001 0.000 0.246 81 G HA3 -0.318 3.643 3.960 0.001 0.000 0.246 81 G C 0.928 175.818 174.900 -0.016 0.000 0.984 81 G CA 0.195 45.287 45.100 -0.012 0.000 0.633 81 G HN 0.498 nan 8.290 nan 0.000 0.525 82 V N 0.732 120.637 119.914 -0.016 0.000 2.332 82 V HA 0.023 4.143 4.120 0.001 0.000 0.248 82 V C 1.723 177.808 176.094 -0.015 0.000 1.055 82 V CA 1.960 64.255 62.300 -0.009 0.000 1.038 82 V CB -0.228 31.593 31.823 -0.004 0.000 0.651 82 V HN 0.512 nan 8.190 nan 0.000 0.450 83 I N 0.590 121.150 120.570 -0.017 0.000 2.297 83 I HA 0.151 4.322 4.170 0.001 0.000 0.291 83 I C 1.312 177.397 176.117 -0.052 0.000 1.033 83 I CA -0.011 61.274 61.300 -0.025 0.000 1.253 83 I CB 1.200 39.221 38.000 0.035 0.000 1.396 83 I HN 0.080 nan 8.210 nan 0.000 0.476 84 K N 5.447 125.795 120.400 -0.086 0.000 2.001 84 K HA -0.191 4.129 4.320 0.001 0.000 0.214 84 K C 0.306 176.876 176.600 -0.050 0.000 1.050 84 K CA 1.870 58.118 56.287 -0.065 0.000 0.934 84 K CB 0.192 32.646 32.500 -0.076 0.000 0.718 84 K HN 0.894 nan 8.250 nan 0.000 0.443 85 N N -3.033 115.630 118.700 -0.063 0.000 3.378 85 N HA -0.077 4.664 4.740 0.001 0.000 0.294 85 N C -0.029 175.426 175.510 -0.092 0.000 1.544 85 N CA -0.371 52.644 53.050 -0.060 0.000 0.872 85 N CB 0.433 38.900 38.487 -0.034 0.000 1.670 85 N HN 0.056 nan 8.380 nan 0.000 0.551 86 E N -1.456 118.645 120.200 -0.165 0.000 2.204 86 E HA -0.225 4.126 4.350 0.001 0.000 0.195 86 E C 0.103 176.540 176.600 -0.273 0.000 0.990 86 E CA 1.183 57.441 56.400 -0.238 0.000 0.821 86 E CB -0.448 29.041 29.700 -0.351 0.000 0.750 86 E HN 0.547 nan 8.360 nan 0.000 0.477 87 H N 0.398 119.459 119.070 -0.016 0.000 2.526 87 H HA 0.100 4.657 4.556 0.001 0.000 0.274 87 H C 0.244 175.530 175.328 -0.070 0.000 0.999 87 H CA 0.142 56.175 56.048 -0.024 0.000 1.157 87 H CB -0.090 29.659 29.762 -0.022 0.000 1.407 87 H HN 0.235 nan 8.280 nan 0.000 0.568 88 Q N 1.599 121.365 119.800 -0.056 0.000 2.283 88 Q HA 0.059 4.399 4.340 0.001 0.000 0.301 88 Q C -0.790 175.028 176.000 -0.303 0.000 1.063 88 Q CA 0.168 55.826 55.803 -0.242 0.000 0.952 88 Q CB 0.417 28.919 28.738 -0.393 0.000 1.166 88 Q HN 0.006 nan 8.270 nan 0.000 0.381 89 V N 6.264 125.987 119.914 -0.318 0.000 2.417 89 V HA 0.354 4.474 4.120 0.001 0.000 0.291 89 V C -0.716 175.187 176.094 -0.318 0.000 1.024 89 V CA -0.581 61.607 62.300 -0.187 0.000 0.861 89 V CB 0.890 32.686 31.823 -0.046 0.000 0.985 89 V HN 0.692 nan 8.190 nan 0.000 0.436 90 F N 3.840 123.801 119.950 0.019 0.000 2.406 90 F HA 0.416 4.943 4.527 0.001 0.000 0.358 90 F C 0.904 176.747 175.800 0.071 0.000 1.161 90 F CA -0.720 57.290 58.000 0.017 0.000 1.185 90 F CB 0.288 39.275 39.000 -0.021 0.000 1.421 90 F HN 0.344 nan 8.300 nan 0.000 0.576 91 K N 2.106 122.604 120.400 0.163 0.000 2.401 91 K HA -0.021 4.300 4.320 0.001 0.000 0.278 91 K C -0.454 176.305 176.600 0.266 0.000 1.018 91 K CA -0.334 56.059 56.287 0.178 0.000 0.981 91 K CB 0.611 33.167 32.500 0.093 0.000 0.933 91 K HN 0.529 nan 8.250 nan 0.000 0.477 92 W N 5.408 126.760 121.300 0.086 0.000 2.304 92 W HA 0.034 4.695 4.660 0.001 0.000 0.313 92 W C 0.399 176.960 176.519 0.070 0.000 1.323 92 W CA -0.954 56.444 57.345 0.088 0.000 1.223 92 W CB 0.438 29.956 29.460 0.096 0.000 1.237 92 W HN 0.715 nan 8.180 nan 0.000 0.535 93 D N 3.494 123.782 120.400 -0.186 0.000 2.338 93 D HA 0.023 4.664 4.640 0.001 0.000 0.239 93 D C 1.696 177.568 176.300 -0.712 0.000 1.095 93 D CA 0.689 54.498 54.000 -0.320 0.000 0.888 93 D CB -0.528 40.201 40.800 -0.119 0.000 0.899 93 D HN 0.791 nan 8.370 nan 0.000 0.525 94 G N 0.643 108.438 108.800 -1.675 0.000 2.322 94 G HA2 -0.381 3.579 3.960 0.001 0.000 0.264 94 G HA3 -0.381 3.579 3.960 0.001 0.000 0.264 94 G C 0.335 174.539 174.900 -1.160 0.000 0.992 94 G CA 0.622 44.574 45.100 -1.912 0.000 0.624 94 G HN 0.505 nan 8.290 nan 0.000 0.543 95 K N 1.702 121.759 120.400 -0.572 0.000 2.350 95 K HA 0.377 4.697 4.320 0.001 0.000 0.279 95 K C -2.229 174.561 176.600 0.317 0.000 1.027 95 K CA -1.578 54.670 56.287 -0.065 0.000 0.969 95 K CB 0.523 33.020 32.500 -0.006 0.000 0.954 95 K HN 0.083 nan 8.250 nan 0.000 0.474 96 P HA -0.075 nan 4.420 nan 0.000 0.266 96 P C -0.759 176.749 177.300 0.347 0.000 1.180 96 P CA 0.594 63.906 63.100 0.354 0.000 0.765 96 P CB 0.541 32.360 31.700 0.198 0.000 0.806 97 R N 1.574 122.251 120.500 0.295 0.000 2.771 97 R HA 0.532 4.872 4.340 0.001 0.000 0.274 97 R C 1.111 177.495 176.300 0.139 0.000 0.987 97 R CA -0.799 55.475 56.100 0.289 0.000 0.908 97 R CB 1.510 32.039 30.300 0.381 0.000 1.213 97 R HN 0.361 nan 8.270 nan 0.000 0.468 98 A N 2.291 125.205 122.820 0.157 0.000 2.009 98 A HA -0.151 4.170 4.320 0.001 0.000 0.222 98 A C 0.670 178.023 177.584 -0.384 0.000 1.175 98 A CA 1.607 53.598 52.037 -0.076 0.000 0.651 98 A CB -0.222 18.777 19.000 -0.003 0.000 0.815 98 A HN 0.537 nan 8.150 nan 0.000 0.459 99 M N -2.955 116.258 119.600 -0.644 0.000 2.591 99 M HA 0.295 4.775 4.480 0.001 0.000 0.306 99 M C 0.610 176.660 176.300 -0.417 0.000 1.190 99 M CA -0.489 54.351 55.300 -0.767 0.000 0.889 99 M CB 2.239 33.876 32.600 -1.605 0.000 1.728 99 M HN 0.025 nan 8.290 nan 0.000 0.458 100 K N 0.679 120.895 120.400 -0.306 0.000 2.155 100 K HA -0.131 4.190 4.320 0.001 0.000 0.203 100 K C 1.742 178.221 176.600 -0.202 0.000 1.052 100 K CA 1.465 57.625 56.287 -0.212 0.000 0.948 100 K CB 0.191 32.601 32.500 -0.149 0.000 0.728 100 K HN 0.699 nan 8.250 nan 0.000 0.448 101 Q N -0.791 118.904 119.800 -0.175 0.000 2.436 101 Q HA -0.136 4.205 4.340 0.001 0.000 0.209 101 Q C 0.861 176.926 176.000 0.109 0.000 0.965 101 Q CA 0.729 56.506 55.803 -0.044 0.000 0.910 101 Q CB -0.036 28.705 28.738 0.006 0.000 0.980 101 Q HN 0.292 nan 8.270 nan 0.000 0.491 102 W N 2.009 123.203 121.300 -0.176 0.000 2.863 102 W HA 0.187 4.848 4.660 0.001 0.000 0.258 102 W C 0.055 176.307 176.519 -0.445 0.000 1.298 102 W CA -0.327 56.906 57.345 -0.188 0.000 1.451 102 W CB 0.152 29.554 29.460 -0.096 0.000 1.107 102 W HN 0.175 nan 8.180 nan 0.000 0.641 103 E N 2.315 122.212 120.200 -0.505 0.000 1.892 103 E HA 0.235 4.585 4.350 0.001 0.000 0.271 103 E C 0.557 176.440 176.600 -1.196 0.000 1.146 103 E CA -0.007 55.438 56.400 -1.592 0.000 1.096 103 E CB -0.164 28.648 29.700 -1.480 0.000 1.155 103 E HN 0.107 nan 8.360 nan 0.000 0.458 104 R N 0.525 120.673 120.500 -0.588 0.000 3.139 104 R HA 0.120 4.461 4.340 0.001 0.000 0.287 104 R C -1.865 174.516 176.300 0.135 0.000 0.978 104 R CA -0.890 55.189 56.100 -0.034 0.000 0.837 104 R CB 0.389 30.660 30.300 -0.049 0.000 1.330 104 R HN -0.066 nan 8.270 nan 0.000 0.527 105 D N 1.396 121.910 120.400 0.190 0.000 2.414 105 D HA 0.403 5.043 4.640 0.001 0.000 0.242 105 D C -0.088 176.304 176.300 0.153 0.000 1.129 105 D CA 0.370 54.482 54.000 0.187 0.000 0.885 105 D CB 0.858 41.749 40.800 0.152 0.000 1.198 105 D HN 0.301 nan 8.370 nan 0.000 0.437 106 L N 0.745 122.085 121.223 0.195 0.000 2.409 106 L HA 0.343 4.684 4.340 0.001 0.000 0.262 106 L C 0.760 177.796 176.870 0.277 0.000 0.992 106 L CA -0.844 54.113 54.840 0.195 0.000 0.817 106 L CB 2.272 44.426 42.059 0.159 0.000 1.350 106 L HN 0.385 nan 8.230 nan 0.000 0.411 107 T N -1.811 112.876 114.554 0.222 0.000 2.852 107 T HA 0.275 4.625 4.350 0.001 0.000 0.281 107 T C 0.808 175.700 174.700 0.319 0.000 0.993 107 T CA -0.590 61.651 62.100 0.235 0.000 0.933 107 T CB 1.018 69.978 68.868 0.152 0.000 1.187 107 T HN 0.445 nan 8.240 nan 0.000 0.559 108 L N 0.402 121.813 121.223 0.314 0.000 1.994 108 L HA 0.087 4.427 4.340 0.001 0.000 0.208 108 L C 2.923 179.896 176.870 0.173 0.000 1.071 108 L CA 1.886 56.903 54.840 0.296 0.000 0.745 108 L CB -1.025 41.172 42.059 0.231 0.000 0.892 108 L HN 0.838 nan 8.230 nan 0.000 0.431 109 R N -0.764 119.816 120.500 0.135 0.000 2.091 109 R HA -0.131 4.210 4.340 0.001 0.000 0.238 109 R C 2.176 178.532 176.300 0.094 0.000 1.136 109 R CA 1.471 57.631 56.100 0.100 0.000 0.959 109 R CB -0.821 29.527 30.300 0.080 0.000 0.856 109 R HN 0.558 nan 8.270 nan 0.000 0.437 110 G N -0.160 108.704 108.800 0.106 0.000 2.418 110 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 110 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 110 G C 1.503 176.453 174.900 0.082 0.000 1.158 110 G CA 0.762 45.919 45.100 0.096 0.000 0.771 110 G HN 0.487 nan 8.290 nan 0.000 0.545 111 A N 0.561 123.426 122.820 0.076 0.000 1.930 111 A HA 0.109 4.429 4.320 0.001 0.000 0.217 111 A C 2.396 180.023 177.584 0.072 0.000 1.175 111 A CA 1.131 53.184 52.037 0.026 0.000 0.627 111 A CB -0.294 18.621 19.000 -0.142 0.000 0.815 111 A HN 0.386 nan 8.150 nan 0.000 0.443 112 I N -0.760 119.862 120.570 0.086 0.000 2.252 112 I HA -0.301 3.869 4.170 0.001 0.000 0.245 112 I C 2.832 178.937 176.117 -0.020 0.000 1.102 112 I CA 1.507 62.792 61.300 -0.026 0.000 1.385 112 I CB -0.411 37.599 38.000 0.017 0.000 1.064 112 I HN 0.453 nan 8.210 nan 0.000 0.414 113 Q N 0.198 120.022 119.800 0.040 0.000 2.020 113 Q HA -0.144 4.196 4.340 0.001 0.000 0.198 113 Q C 2.277 178.337 176.000 0.100 0.000 0.974 113 Q CA 1.889 57.733 55.803 0.068 0.000 0.829 113 Q CB -0.199 28.582 28.738 0.071 0.000 0.894 113 Q HN 0.551 nan 8.270 nan 0.000 0.433 114 V N -1.968 118.021 119.914 0.125 0.000 3.383 114 V HA -0.007 4.114 4.120 0.001 0.000 0.272 114 V C 0.505 176.788 176.094 0.314 0.000 1.181 114 V CA 0.552 62.999 62.300 0.245 0.000 1.171 114 V CB -0.472 31.533 31.823 0.303 0.000 0.800 114 V HN 0.248 nan 8.190 nan 0.000 0.515 115 S N 0.615 116.365 115.700 0.084 0.000 3.447 115 S HA -0.189 4.281 4.470 0.001 0.000 0.371 115 S C 0.694 175.097 174.600 -0.328 0.000 0.951 115 S CA 0.499 58.671 58.200 -0.048 0.000 1.269 115 S CB -1.649 61.605 63.200 0.090 0.000 0.919 115 S HN 1.771 nan 8.310 nan 0.000 0.516 116 A N 1.233 123.637 122.820 -0.694 0.000 2.541 116 A HA 0.437 4.758 4.320 0.001 0.000 0.293 116 A C 1.417 178.416 177.584 -0.976 0.000 1.307 116 A CA -0.091 50.953 52.037 -1.656 0.000 0.978 116 A CB -0.039 18.399 19.000 -0.937 0.000 1.111 116 A HN 0.581 nan 8.150 nan 0.000 0.535 117 V N 4.853 124.075 119.914 -1.154 0.000 2.250 117 V HA -0.222 3.898 4.120 0.001 0.000 0.250 117 V C 0.158 176.175 176.094 -0.129 0.000 1.060 117 V CA 2.716 64.815 62.300 -0.335 0.000 1.030 117 V CB -1.486 30.271 31.823 -0.110 0.000 0.643 117 V HN 0.779 nan 8.190 nan 0.000 0.445 118 P HA -0.163 nan 4.420 nan 0.000 0.216 118 P C 1.850 179.145 177.300 -0.008 0.000 1.154 118 P CA 1.763 64.860 63.100 -0.004 0.000 0.865 118 P CB -0.160 31.585 31.700 0.075 0.000 0.789 119 V N -0.974 118.877 119.914 -0.104 0.000 2.295 119 V HA -0.211 3.909 4.120 0.001 0.000 0.246 119 V C 2.491 178.418 176.094 -0.278 0.000 1.049 119 V CA 1.873 64.049 62.300 -0.206 0.000 1.024 119 V CB -1.523 30.043 31.823 -0.428 0.000 0.648 119 V HN -0.076 nan 8.190 nan 0.000 0.447 120 F N -0.052 119.783 119.950 -0.191 0.000 2.558 120 F HA -0.035 4.493 4.527 0.001 0.000 0.298 120 F C 2.486 178.335 175.800 0.082 0.000 1.119 120 F CA 0.859 58.785 58.000 -0.123 0.000 1.451 120 F CB -0.381 38.503 39.000 -0.192 0.000 1.091 120 F HN 0.169 nan 8.300 nan 0.000 0.563 121 Q N -0.432 119.540 119.800 0.286 0.000 2.123 121 Q HA -0.229 4.111 4.340 0.001 0.000 0.199 121 Q C 2.102 178.216 176.000 0.191 0.000 0.966 121 Q CA 1.272 57.260 55.803 0.309 0.000 0.845 121 Q CB -0.230 28.611 28.738 0.172 0.000 0.907 121 Q HN 0.300 nan 8.270 nan 0.000 0.439 122 Q N 1.248 121.109 119.800 0.103 0.000 2.079 122 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 122 Q C 1.763 177.800 176.000 0.062 0.000 0.974 122 Q CA 1.430 57.278 55.803 0.074 0.000 0.840 122 Q CB -0.212 28.560 28.738 0.056 0.000 0.898 122 Q HN 0.390 nan 8.270 nan 0.000 0.430 123 I N 0.222 120.793 120.570 0.001 0.000 2.163 123 I HA -0.311 3.859 4.170 0.001 0.000 0.243 123 I C 2.231 178.384 176.117 0.061 0.000 1.085 123 I CA 1.152 62.437 61.300 -0.025 0.000 1.347 123 I CB -0.587 37.292 38.000 -0.202 0.000 1.044 123 I HN 0.312 nan 8.210 nan 0.000 0.408 124 A N 0.758 123.664 122.820 0.144 0.000 1.902 124 A HA -0.216 4.105 4.320 0.001 0.000 0.217 124 A C 2.398 180.122 177.584 0.233 0.000 1.181 124 A CA 1.537 53.730 52.037 0.259 0.000 0.623 124 A CB -0.601 18.688 19.000 0.481 0.000 0.818 124 A HN 0.320 nan 8.150 nan 0.000 0.443 125 R N -0.418 120.197 120.500 0.192 0.000 2.081 125 R HA -0.145 4.196 4.340 0.001 0.000 0.235 125 R C 2.103 178.469 176.300 0.110 0.000 1.131 125 R CA 1.668 57.855 56.100 0.146 0.000 0.960 125 R CB -0.333 30.036 30.300 0.115 0.000 0.856 125 R HN 0.690 nan 8.270 nan 0.000 0.436 126 E N 0.058 120.312 120.200 0.090 0.000 2.107 126 E HA -0.115 4.235 4.350 0.001 0.000 0.191 126 E C 2.046 178.686 176.600 0.068 0.000 0.982 126 E CA 0.955 57.395 56.400 0.066 0.000 0.809 126 E CB 0.090 29.819 29.700 0.048 0.000 0.756 126 E HN 0.090 nan 8.360 nan 0.000 0.459 127 V N 0.494 120.456 119.914 0.080 0.000 2.343 127 V HA -0.112 4.008 4.120 0.001 0.000 0.247 127 V C 1.131 177.284 176.094 0.098 0.000 1.051 127 V CA 1.374 63.722 62.300 0.080 0.000 1.036 127 V CB -0.965 30.910 31.823 0.087 0.000 0.654 127 V HN 0.528 nan 8.190 nan 0.000 0.451 128 G N -0.480 108.392 108.800 0.119 0.000 2.712 128 G HA2 -0.222 3.739 3.960 0.001 0.000 0.686 128 G HA3 -0.222 3.739 3.960 0.001 0.000 0.686 128 G C 0.312 175.276 174.900 0.107 0.000 1.321 128 G CA 0.203 45.366 45.100 0.105 0.000 0.813 128 G HN 0.377 nan 8.290 nan 0.000 0.599 129 E N -0.304 119.945 120.200 0.081 0.000 2.077 129 E HA -0.092 4.258 4.350 0.001 0.000 0.193 129 E C 2.579 179.189 176.600 0.016 0.000 0.989 129 E CA 1.918 58.344 56.400 0.043 0.000 0.800 129 E CB -0.100 29.614 29.700 0.023 0.000 0.746 129 E HN 0.518 nan 8.360 nan 0.000 0.452 130 V N 1.181 121.106 119.914 0.019 0.000 2.295 130 V HA -0.268 3.852 4.120 0.001 0.000 0.246 130 V C 2.528 178.626 176.094 0.007 0.000 1.049 130 V CA 2.249 64.550 62.300 0.002 0.000 1.024 130 V CB -0.522 31.302 31.823 0.003 0.000 0.648 130 V HN 0.283 nan 8.190 nan 0.000 0.447 131 R N -1.089 119.441 120.500 0.051 0.000 2.075 131 R HA -0.131 4.209 4.340 0.001 0.000 0.232 131 R C 2.253 178.656 176.300 0.172 0.000 1.126 131 R CA 1.662 57.828 56.100 0.109 0.000 0.963 131 R CB -0.421 29.985 30.300 0.177 0.000 0.858 131 R HN 0.390 nan 8.270 nan 0.000 0.435 132 M N 1.115 120.794 119.600 0.132 0.000 2.080 132 M HA -0.212 4.269 4.480 0.001 0.000 0.260 132 M C 2.177 178.501 176.300 0.040 0.000 1.068 132 M CA 1.802 57.179 55.300 0.129 0.000 1.109 132 M CB -0.273 32.410 32.600 0.137 0.000 1.342 132 M HN -0.078 nan 8.290 nan 0.000 0.405 133 Q N 0.197 119.982 119.800 -0.026 0.000 2.084 133 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 133 Q C 2.078 178.028 176.000 -0.083 0.000 0.978 133 Q CA 2.361 58.122 55.803 -0.070 0.000 0.844 133 Q CB -0.365 28.329 28.738 -0.074 0.000 0.898 133 Q HN 0.626 nan 8.270 nan 0.000 0.426 134 K N -1.161 119.176 120.400 -0.106 0.000 2.009 134 K HA -0.212 4.108 4.320 0.001 0.000 0.210 134 K C 1.890 178.283 176.600 -0.344 0.000 1.049 134 K CA 1.712 57.866 56.287 -0.223 0.000 0.929 134 K CB -0.336 31.987 32.500 -0.295 0.000 0.714 134 K HN 0.311 nan 8.250 nan 0.000 0.440 135 Y N 1.061 121.183 120.300 -0.296 0.000 2.242 135 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 135 Y C 2.063 177.518 175.900 -0.741 0.000 1.137 135 Y CA 1.006 58.721 58.100 -0.642 0.000 1.181 135 Y CB -0.037 37.982 38.460 -0.736 0.000 0.989 135 Y HN 0.033 nan 8.280 nan 0.000 0.527 136 L N 0.090 121.192 121.223 -0.203 0.000 2.201 136 L HA -0.219 4.122 4.340 0.001 0.000 0.212 136 L C 2.439 179.328 176.870 0.032 0.000 1.105 136 L CA 1.434 56.263 54.840 -0.018 0.000 0.775 136 L CB -0.450 41.660 42.059 0.085 0.000 0.913 136 L HN 0.217 nan 8.230 nan 0.000 0.440 137 K N 0.912 121.283 120.400 -0.049 0.000 2.031 137 K HA -0.151 4.170 4.320 0.001 0.000 0.205 137 K C 2.086 178.690 176.600 0.006 0.000 1.049 137 K CA 1.101 57.377 56.287 -0.019 0.000 0.939 137 K CB 0.141 32.606 32.500 -0.059 0.000 0.717 137 K HN 0.178 nan 8.250 nan 0.000 0.438 138 K N -0.258 120.102 120.400 -0.067 0.000 2.097 138 K HA -0.099 4.221 4.320 0.001 0.000 0.206 138 K C 1.758 178.530 176.600 0.285 0.000 1.049 138 K CA 1.130 57.431 56.287 0.023 0.000 0.933 138 K CB -0.090 32.353 32.500 -0.095 0.000 0.717 138 K HN 0.131 nan 8.250 nan 0.000 0.442 139 F N 1.201 121.242 119.950 0.152 0.000 2.780 139 F HA 0.104 4.631 4.527 0.001 0.000 0.299 139 F C 0.716 176.642 175.800 0.210 0.000 1.146 139 F CA -0.317 57.825 58.000 0.236 0.000 1.428 139 F CB -0.708 38.470 39.000 0.298 0.000 1.115 139 F HN -0.177 nan 8.300 nan 0.000 0.583 140 S N -0.227 115.655 115.700 0.305 0.000 3.631 140 S HA -0.298 4.173 4.470 0.001 0.000 0.366 140 S C -0.136 174.576 174.600 0.186 0.000 0.993 140 S CA 0.091 58.403 58.200 0.187 0.000 1.167 140 S CB -2.488 60.795 63.200 0.138 0.000 0.909 140 S HN 0.458 nan 8.310 nan 0.000 0.478 141 Y N 2.373 122.725 120.300 0.088 0.000 2.556 141 Y HA 0.440 4.990 4.550 0.001 0.000 0.352 141 Y C 1.236 177.152 175.900 0.026 0.000 1.006 141 Y CA 1.112 59.215 58.100 0.005 0.000 1.277 141 Y CB -0.189 38.274 38.460 0.005 0.000 1.136 141 Y HN 0.647 nan 8.280 nan 0.000 0.523 142 G N 4.831 113.474 108.800 -0.261 0.000 2.594 142 G HA2 -0.468 3.493 3.960 0.001 0.000 0.297 142 G HA3 -0.468 3.493 3.960 0.001 0.000 0.297 142 G C 0.740 175.631 174.900 -0.015 0.000 1.273 142 G CA 0.567 45.577 45.100 -0.151 0.000 0.974 142 G HN 0.930 nan 8.290 nan 0.000 0.552 143 N N 0.990 119.697 118.700 0.012 0.000 2.521 143 N HA 0.016 4.756 4.740 0.001 0.000 0.188 143 N C 1.199 176.728 175.510 0.031 0.000 1.146 143 N CA 1.392 54.453 53.050 0.019 0.000 0.893 143 N CB -0.181 38.314 38.487 0.014 0.000 0.975 143 N HN 1.014 nan 8.380 nan 0.000 0.451 144 Q N -1.445 118.397 119.800 0.069 0.000 2.461 144 Q HA -0.231 4.109 4.340 0.001 0.000 0.264 144 Q C -0.853 175.140 176.000 -0.011 0.000 1.085 144 Q CA 0.706 56.545 55.803 0.060 0.000 1.006 144 Q CB -2.044 26.719 28.738 0.041 0.000 1.437 144 Q HN 0.471 nan 8.270 nan 0.000 0.514 145 N N 1.353 120.047 118.700 -0.009 0.000 2.500 145 N HA 0.223 4.964 4.740 0.001 0.000 0.236 145 N C 0.327 175.767 175.510 -0.118 0.000 1.022 145 N CA -0.204 52.817 53.050 -0.049 0.000 0.935 145 N CB 0.499 38.980 38.487 -0.010 0.000 1.147 145 N HN 0.468 nan 8.380 nan 0.000 0.512 146 I N 0.652 121.060 120.570 -0.270 0.000 3.891 146 I HA 0.232 4.403 4.170 0.001 0.000 0.331 146 I C 0.467 176.430 176.117 -0.256 0.000 1.406 146 I CA -0.612 60.330 61.300 -0.597 0.000 1.139 146 I CB -0.208 37.117 38.000 -1.125 0.000 1.056 146 I HN 0.208 nan 8.210 nan 0.000 0.399 147 S N 0.820 116.464 115.700 -0.094 0.000 2.585 147 S HA 0.573 5.044 4.470 0.001 0.000 0.273 147 S C 1.012 175.634 174.600 0.036 0.000 1.339 147 S CA 0.332 58.518 58.200 -0.023 0.000 1.028 147 S CB 1.119 64.308 63.200 -0.019 0.000 0.906 147 S HN 0.977 nan 8.310 nan 0.000 0.528 148 G N 0.094 108.917 108.800 0.038 0.000 2.141 148 G HA2 0.424 4.384 3.960 0.001 0.000 0.164 148 G HA3 0.424 4.384 3.960 0.001 0.000 0.164 148 G C 0.682 175.604 174.900 0.036 0.000 1.009 148 G CA -0.144 44.976 45.100 0.033 0.000 0.677 148 G HN 2.477 nan 8.290 nan 0.000 0.508 149 G N -1.211 107.628 108.800 0.065 0.000 3.434 149 G HA2 0.179 4.140 3.960 0.001 0.000 0.686 149 G HA3 0.179 4.140 3.960 0.001 0.000 0.686 149 G C 0.585 175.589 174.900 0.173 0.000 1.099 149 G CA -0.007 45.131 45.100 0.063 0.000 0.931 149 G HN 1.451 nan 8.290 nan 0.000 0.520 150 I N 1.084 121.781 120.570 0.212 0.000 2.399 150 I HA -0.095 4.075 4.170 0.001 0.000 0.254 150 I C 1.908 178.253 176.117 0.380 0.000 1.146 150 I CA 2.547 64.079 61.300 0.386 0.000 1.412 150 I CB 0.113 38.268 38.000 0.259 0.000 1.076 150 I HN 0.643 nan 8.210 nan 0.000 0.432 151 D N -1.990 118.454 120.400 0.074 0.000 2.462 151 D HA 0.096 4.736 4.640 0.001 0.000 0.221 151 D C 1.272 177.155 176.300 -0.695 0.000 1.173 151 D CA 0.114 54.035 54.000 -0.131 0.000 0.831 151 D CB 0.124 40.939 40.800 0.024 0.000 1.001 151 D HN 0.195 nan 8.370 nan 0.000 0.499 152 K N -0.937 119.023 120.400 -0.734 0.000 2.567 152 K HA 0.183 4.503 4.320 0.001 0.000 0.218 152 K C 1.134 177.272 176.600 -0.771 0.000 1.440 152 K CA -0.054 55.757 56.287 -0.794 0.000 0.995 152 K CB -0.086 32.204 32.500 -0.349 0.000 1.186 152 K HN 0.060 nan 8.250 nan 0.000 0.593 153 F N 0.267 119.954 119.950 -0.439 0.000 2.147 153 F HA -0.224 4.304 4.527 0.001 0.000 0.301 153 F C 1.547 177.221 175.800 -0.210 0.000 1.084 153 F CA 1.191 59.051 58.000 -0.233 0.000 1.268 153 F CB -1.171 37.776 39.000 -0.089 0.000 1.009 153 F HN 0.206 nan 8.300 nan 0.000 0.486 154 W N 0.448 121.370 121.300 -0.629 0.000 3.003 154 W HA 0.346 5.006 4.660 0.001 0.000 0.257 154 W C 1.042 177.451 176.519 -0.183 0.000 1.308 154 W CA 0.143 57.235 57.345 -0.422 0.000 1.529 154 W CB -0.800 28.160 29.460 -0.832 0.000 1.115 154 W HN 0.079 nan 8.180 nan 0.000 0.659 155 L N 1.083 121.896 121.223 -0.684 0.000 2.262 155 L HA 0.161 4.502 4.340 0.001 0.000 0.197 155 L C 2.067 178.816 176.870 -0.202 0.000 1.073 155 L CA 1.416 56.016 54.840 -0.400 0.000 0.800 155 L CB -0.395 41.317 42.059 -0.579 0.000 0.987 155 L HN 0.125 nan 8.230 nan 0.000 0.470 156 E N -0.400 119.666 120.200 -0.223 0.000 2.862 156 E HA 0.244 4.594 4.350 0.001 0.000 0.204 156 E C 0.561 177.117 176.600 -0.074 0.000 0.966 156 E CA -0.045 56.287 56.400 -0.114 0.000 1.257 156 E CB 0.413 30.045 29.700 -0.114 0.000 1.053 156 E HN 0.184 nan 8.360 nan 0.000 0.487 157 G N 0.877 109.637 108.800 -0.067 0.000 2.714 157 G HA2 0.060 4.020 3.960 0.001 0.000 0.197 157 G HA3 0.060 4.020 3.960 0.001 0.000 0.197 157 G C 0.657 175.584 174.900 0.046 0.000 1.449 157 G CA -0.171 44.934 45.100 0.007 0.000 1.065 157 G HN -0.001 nan 8.290 nan 0.000 0.575 158 Q N -1.028 118.814 119.800 0.070 0.000 2.356 158 Q HA 0.147 4.488 4.340 0.001 0.000 0.205 158 Q C 0.497 176.544 176.000 0.080 0.000 0.901 158 Q CA -0.442 55.395 55.803 0.057 0.000 0.938 158 Q CB 0.236 28.992 28.738 0.031 0.000 1.081 158 Q HN 0.244 nan 8.270 nan 0.000 0.517 159 L N 2.490 123.793 121.223 0.134 0.000 2.499 159 L HA 0.046 4.386 4.340 0.001 0.000 0.273 159 L C -0.389 176.577 176.870 0.160 0.000 1.195 159 L CA 0.830 55.768 54.840 0.163 0.000 0.882 159 L CB 0.246 42.469 42.059 0.274 0.000 1.133 159 L HN -0.092 nan 8.230 nan 0.000 0.483 160 R N 6.143 126.720 120.500 0.128 0.000 2.673 160 R HA 0.628 4.968 4.340 0.001 0.000 0.281 160 R C -1.370 174.977 176.300 0.078 0.000 0.991 160 R CA -0.724 55.451 56.100 0.124 0.000 0.896 160 R CB 1.993 32.328 30.300 0.057 0.000 1.201 160 R HN 0.785 nan 8.270 nan 0.000 0.457 161 I N 0.389 121.037 120.570 0.130 0.000 2.827 161 I HA 0.312 4.482 4.170 0.001 0.000 0.298 161 I C -0.341 175.931 176.117 0.259 0.000 1.235 161 I CA -0.361 60.955 61.300 0.027 0.000 1.021 161 I CB 2.388 40.216 38.000 -0.287 0.000 1.259 161 I HN 0.810 nan 8.210 nan 0.000 0.427 162 S N 4.994 120.804 115.700 0.182 0.000 2.693 162 S HA 0.625 5.095 4.470 0.001 0.000 0.276 162 S C 1.004 175.842 174.600 0.396 0.000 1.192 162 S CA 0.048 58.430 58.200 0.303 0.000 0.994 162 S CB 1.763 65.049 63.200 0.144 0.000 1.012 162 S HN 0.838 nan 8.310 nan 0.000 0.550 163 A N 0.959 124.042 122.820 0.438 0.000 1.933 163 A HA 0.036 4.356 4.320 0.001 0.000 0.218 163 A C 2.108 179.837 177.584 0.243 0.000 1.175 163 A CA 1.570 53.868 52.037 0.436 0.000 0.628 163 A CB -1.314 17.888 19.000 0.336 0.000 0.814 163 A HN 0.782 nan 8.150 nan 0.000 0.444 164 V N 0.548 120.561 119.914 0.166 0.000 2.343 164 V HA -0.287 3.833 4.120 0.001 0.000 0.247 164 V C 2.330 178.462 176.094 0.064 0.000 1.051 164 V CA 2.267 64.626 62.300 0.098 0.000 1.036 164 V CB -1.028 30.837 31.823 0.070 0.000 0.654 164 V HN 0.788 nan 8.190 nan 0.000 0.451 165 N N -0.823 117.910 118.700 0.055 0.000 2.244 165 N HA -0.199 4.542 4.740 0.001 0.000 0.183 165 N C 1.984 177.499 175.510 0.008 0.000 1.016 165 N CA 0.762 53.814 53.050 0.003 0.000 0.866 165 N CB 0.049 38.504 38.487 -0.053 0.000 0.980 165 N HN 0.459 nan 8.380 nan 0.000 0.430 166 Q N 0.314 120.132 119.800 0.030 0.000 2.050 166 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 166 Q C 2.412 178.468 176.000 0.093 0.000 0.980 166 Q CA 1.692 57.526 55.803 0.052 0.000 0.840 166 Q CB -0.371 28.399 28.738 0.054 0.000 0.898 166 Q HN 0.505 nan 8.270 nan 0.000 0.424 167 V N -1.468 118.482 119.914 0.060 0.000 2.515 167 V HA -0.179 3.941 4.120 0.001 0.000 0.250 167 V C 1.806 177.798 176.094 -0.170 0.000 1.058 167 V CA 1.632 63.923 62.300 -0.015 0.000 1.064 167 V CB -0.718 31.128 31.823 0.037 0.000 0.675 167 V HN 0.205 nan 8.190 nan 0.000 0.461 168 E N 0.236 120.378 120.200 -0.096 0.000 2.072 168 E HA -0.142 4.208 4.350 0.001 0.000 0.191 168 E C 1.948 178.467 176.600 -0.134 0.000 0.985 168 E CA 1.599 57.914 56.400 -0.141 0.000 0.801 168 E CB -0.335 29.335 29.700 -0.050 0.000 0.750 168 E HN 0.679 nan 8.360 nan 0.000 0.452 169 F N 1.702 121.551 119.950 -0.168 0.000 2.102 169 F HA -0.146 4.381 4.527 0.001 0.000 0.298 169 F C 1.892 177.552 175.800 -0.234 0.000 1.105 169 F CA 1.281 59.193 58.000 -0.147 0.000 1.239 169 F CB -0.190 38.786 39.000 -0.040 0.000 0.991 169 F HN -0.104 nan 8.300 nan 0.000 0.474 170 L N 0.097 121.110 121.223 -0.349 0.000 2.141 170 L HA -0.186 4.155 4.340 0.001 0.000 0.209 170 L C 2.509 178.951 176.870 -0.712 0.000 1.094 170 L CA 1.782 56.319 54.840 -0.505 0.000 0.763 170 L CB -0.849 41.135 42.059 -0.125 0.000 0.908 170 L HN 0.282 nan 8.230 nan 0.000 0.437 171 E N 0.085 119.787 120.200 -0.829 0.000 2.072 171 E HA -0.185 4.166 4.350 0.001 0.000 0.191 171 E C 2.193 178.460 176.600 -0.555 0.000 0.985 171 E CA 1.406 57.165 56.400 -1.069 0.000 0.801 171 E CB 0.148 29.092 29.700 -1.261 0.000 0.750 171 E HN 0.361 nan 8.360 nan 0.000 0.452 172 S N 0.840 116.245 115.700 -0.492 0.000 2.382 172 S HA -0.157 4.314 4.470 0.001 0.000 0.228 172 S C 1.812 176.143 174.600 -0.448 0.000 1.027 172 S CA 0.988 58.959 58.200 -0.383 0.000 0.991 172 S CB -0.308 62.706 63.200 -0.311 0.000 0.823 172 S HN 0.283 nan 8.310 nan 0.000 0.469 173 L N 0.994 121.839 121.223 -0.631 0.000 1.994 173 L HA -0.076 4.264 4.340 0.001 0.000 0.208 173 L C 2.047 178.619 176.870 -0.497 0.000 1.071 173 L CA 1.825 56.300 54.840 -0.610 0.000 0.745 173 L CB -1.157 40.453 42.059 -0.748 0.000 0.892 173 L HN 0.358 nan 8.230 nan 0.000 0.431 174 Y N 0.166 120.019 120.300 -0.746 0.000 2.151 174 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 174 Y C 1.986 177.688 175.900 -0.329 0.000 1.166 174 Y CA 2.062 59.775 58.100 -0.644 0.000 1.163 174 Y CB -0.411 37.616 38.460 -0.722 0.000 0.974 174 Y HN 0.237 nan 8.280 nan 0.000 0.511 175 L N 0.829 121.798 121.223 -0.423 0.000 2.599 175 L HA -0.037 4.303 4.340 0.001 0.000 0.230 175 L C 0.337 177.028 176.870 -0.297 0.000 1.141 175 L CA 0.561 55.174 54.840 -0.379 0.000 0.877 175 L CB -0.553 41.385 42.059 -0.202 0.000 1.009 175 L HN 0.295 nan 8.230 nan 0.000 0.447 176 N N 0.472 118.991 118.700 -0.301 0.000 2.714 176 N HA -0.216 4.524 4.740 0.001 0.000 0.250 176 N C 0.649 176.056 175.510 -0.172 0.000 1.117 176 N CA 0.964 53.881 53.050 -0.222 0.000 0.719 176 N CB -0.976 37.403 38.487 -0.180 0.000 1.081 176 N HN 0.474 nan 8.380 nan 0.000 0.557 177 K N 0.036 120.323 120.400 -0.188 0.000 2.404 177 K HA 0.202 4.523 4.320 0.001 0.000 0.194 177 K C 0.887 177.428 176.600 -0.098 0.000 1.023 177 K CA 0.092 56.302 56.287 -0.129 0.000 1.094 177 K CB 0.446 32.870 32.500 -0.127 0.000 0.841 177 K HN 0.232 nan 8.250 nan 0.000 0.523 178 L N 1.054 122.190 121.223 -0.146 0.000 2.464 178 L HA 0.055 4.395 4.340 0.001 0.000 0.264 178 L C 0.535 177.455 176.870 0.083 0.000 1.199 178 L CA -0.170 54.616 54.840 -0.090 0.000 0.818 178 L CB 0.963 42.800 42.059 -0.370 0.000 1.102 178 L HN -0.065 nan 8.230 nan 0.000 0.473 179 S N 1.995 117.876 115.700 0.302 0.000 4.120 179 S HA 0.451 4.921 4.470 0.001 0.000 0.215 179 S C 0.063 174.885 174.600 0.370 0.000 1.347 179 S CA -0.296 58.077 58.200 0.289 0.000 0.889 179 S CB -0.545 62.806 63.200 0.251 0.000 1.585 179 S HN 0.622 nan 8.310 nan 0.000 0.447 180 A N 1.605 124.556 122.820 0.219 0.000 2.599 180 A HA 0.764 5.084 4.320 0.001 0.000 0.290 180 A C -0.007 177.622 177.584 0.074 0.000 1.101 180 A CA -0.928 51.218 52.037 0.182 0.000 0.674 180 A CB 0.481 19.583 19.000 0.171 0.000 1.277 180 A HN 0.552 nan 8.150 nan 0.000 0.419 181 S N 0.690 116.420 115.700 0.051 0.000 2.579 181 S HA 0.201 4.671 4.470 0.001 0.000 0.275 181 S C 0.720 175.313 174.600 -0.012 0.000 1.345 181 S CA -0.075 58.135 58.200 0.017 0.000 1.031 181 S CB 0.707 63.915 63.200 0.013 0.000 0.892 181 S HN 0.614 nan 8.310 nan 0.000 0.529 182 K N 1.724 122.109 120.400 -0.024 0.000 2.103 182 K HA -0.135 4.185 4.320 0.001 0.000 0.207 182 K C 1.895 178.471 176.600 -0.041 0.000 1.048 182 K CA 1.752 58.011 56.287 -0.046 0.000 0.930 182 K CB -0.506 31.967 32.500 -0.045 0.000 0.716 182 K HN 0.720 nan 8.250 nan 0.000 0.444 183 E N 0.897 121.081 120.200 -0.027 0.000 2.058 183 E HA -0.138 4.212 4.350 0.001 0.000 0.194 183 E C 1.771 178.355 176.600 -0.027 0.000 0.997 183 E CA 1.111 57.497 56.400 -0.024 0.000 0.801 183 E CB -0.261 29.429 29.700 -0.017 0.000 0.746 183 E HN 0.246 nan 8.360 nan 0.000 0.450 184 N N 0.493 119.179 118.700 -0.024 0.000 2.188 184 N HA -0.125 4.615 4.740 0.001 0.000 0.184 184 N C 1.696 177.185 175.510 -0.035 0.000 1.018 184 N CA 0.883 53.918 53.050 -0.025 0.000 0.858 184 N CB -0.120 38.357 38.487 -0.017 0.000 0.989 184 N HN 0.321 nan 8.380 nan 0.000 0.426 185 Q N 0.386 120.154 119.800 -0.052 0.000 2.119 185 Q HA 0.026 4.366 4.340 0.001 0.000 0.201 185 Q C 2.167 178.134 176.000 -0.056 0.000 0.972 185 Q CA 0.721 56.473 55.803 -0.085 0.000 0.847 185 Q CB -0.057 28.602 28.738 -0.130 0.000 0.903 185 Q HN 0.337 nan 8.270 nan 0.000 0.433 186 L N 0.294 121.492 121.223 -0.042 0.000 2.046 186 L HA -0.199 4.142 4.340 0.001 0.000 0.208 186 L C 2.281 179.158 176.870 0.012 0.000 1.077 186 L CA 0.960 55.792 54.840 -0.013 0.000 0.747 186 L CB -0.315 41.734 42.059 -0.017 0.000 0.896 186 L HN 0.259 nan 8.230 nan 0.000 0.432 187 I N -0.993 119.574 120.570 -0.005 0.000 2.179 187 I HA -0.280 3.890 4.170 0.001 0.000 0.242 187 I C 2.388 178.520 176.117 0.025 0.000 1.088 187 I CA 1.151 62.449 61.300 -0.003 0.000 1.357 187 I CB -0.249 37.735 38.000 -0.026 0.000 1.051 187 I HN 0.025 nan 8.210 nan 0.000 0.409 188 V N 0.725 120.653 119.914 0.023 0.000 2.427 188 V HA -0.242 3.878 4.120 0.001 0.000 0.248 188 V C 2.381 178.529 176.094 0.090 0.000 1.051 188 V CA 1.648 63.975 62.300 0.045 0.000 1.048 188 V CB -0.656 31.175 31.823 0.014 0.000 0.666 188 V HN 0.374 nan 8.190 nan 0.000 0.456 189 K N -0.163 120.298 120.400 0.102 0.000 2.057 189 K HA -0.213 4.107 4.320 0.001 0.000 0.207 189 K C 2.269 179.029 176.600 0.267 0.000 1.049 189 K CA 1.559 57.955 56.287 0.183 0.000 0.931 189 K CB -0.174 32.411 32.500 0.142 0.000 0.714 189 K HN 0.473 nan 8.250 nan 0.000 0.440 190 E N 0.784 121.099 120.200 0.193 0.000 2.106 190 E HA -0.144 4.206 4.350 0.001 0.000 0.192 190 E C 1.831 178.497 176.600 0.111 0.000 0.984 190 E CA 0.842 57.344 56.400 0.169 0.000 0.806 190 E CB 0.030 29.790 29.700 0.100 0.000 0.750 190 E HN 0.276 nan 8.360 nan 0.000 0.458 191 A N 0.881 123.759 122.820 0.096 0.000 2.070 191 A HA -0.088 4.233 4.320 0.001 0.000 0.220 191 A C 2.041 179.669 177.584 0.074 0.000 1.159 191 A CA 0.714 52.798 52.037 0.078 0.000 0.656 191 A CB -0.344 18.705 19.000 0.081 0.000 0.800 191 A HN 0.281 nan 8.150 nan 0.000 0.453 192 L N 0.055 121.339 121.223 0.101 0.000 2.591 192 L HA 0.081 4.421 4.340 0.001 0.000 0.228 192 L C -0.003 176.863 176.870 -0.007 0.000 1.133 192 L CA -0.405 54.475 54.840 0.067 0.000 0.880 192 L CB 0.085 42.186 42.059 0.070 0.000 1.033 192 L HN 0.043 nan 8.230 nan 0.000 0.450 193 V N 0.934 120.819 119.914 -0.048 0.000 2.485 193 V HA -0.046 4.075 4.120 0.001 0.000 0.287 193 V C 1.449 177.482 176.094 -0.102 0.000 1.022 193 V CA 1.071 63.233 62.300 -0.231 0.000 1.067 193 V CB 0.902 32.595 31.823 -0.216 0.000 0.967 193 V HN 0.474 nan 8.190 nan 0.000 0.479 194 T N 0.696 115.197 114.554 -0.088 0.000 2.955 194 T HA 0.281 4.631 4.350 0.001 0.000 0.251 194 T C 0.332 175.046 174.700 0.023 0.000 1.002 194 T CA -0.103 62.006 62.100 0.016 0.000 0.970 194 T CB 0.565 69.505 68.868 0.120 0.000 1.091 194 T HN 0.584 nan 8.240 nan 0.000 0.495 195 E N 0.201 120.402 120.200 0.001 0.000 2.321 195 E HA 0.633 4.983 4.350 0.001 0.000 0.278 195 E C -1.977 174.611 176.600 -0.020 0.000 0.902 195 E CA -0.895 55.523 56.400 0.030 0.000 0.758 195 E CB 2.262 32.042 29.700 0.135 0.000 1.213 195 E HN 0.373 nan 8.360 nan 0.000 0.426 196 A N 2.460 125.239 122.820 -0.069 0.000 2.343 196 A HA 0.871 5.192 4.320 0.001 0.000 0.308 196 A C -1.179 176.269 177.584 -0.225 0.000 1.092 196 A CA -0.098 51.861 52.037 -0.130 0.000 0.751 196 A CB 1.524 20.465 19.000 -0.099 0.000 1.203 196 A HN 0.568 nan 8.150 nan 0.000 0.452 197 A N 3.058 125.644 122.820 -0.390 0.000 2.527 197 A HA 0.875 5.195 4.320 0.001 0.000 0.293 197 A C -2.341 175.036 177.584 -0.344 0.000 1.117 197 A CA -1.539 50.199 52.037 -0.498 0.000 0.723 197 A CB 0.656 19.000 19.000 -1.093 0.000 1.313 197 A HN 0.438 nan 8.150 nan 0.000 0.411 198 P HA -0.097 nan 4.420 nan 0.000 0.216 198 P C 0.729 177.969 177.300 -0.101 0.000 1.150 198 P CA 1.489 64.511 63.100 -0.130 0.000 0.837 198 P CB 0.316 31.962 31.700 -0.091 0.000 0.786 199 E N -2.440 117.684 120.200 -0.127 0.000 2.474 199 E HA 0.042 4.392 4.350 0.001 0.000 0.194 199 E C -0.122 176.549 176.600 0.118 0.000 1.041 199 E CA 0.081 56.487 56.400 0.010 0.000 0.874 199 E CB 0.094 29.844 29.700 0.083 0.000 0.914 199 E HN 0.418 nan 8.360 nan 0.000 0.498 200 Y N -2.197 118.111 120.300 0.013 0.000 2.641 200 Y HA 0.579 5.129 4.550 0.001 0.000 0.333 200 Y C -1.772 174.121 175.900 -0.011 0.000 1.174 200 Y CA -1.747 56.362 58.100 0.016 0.000 1.057 200 Y CB 0.775 39.246 38.460 0.019 0.000 1.322 200 Y HN -0.236 nan 8.280 nan 0.000 0.457 201 L N 2.455 123.823 121.223 0.242 0.000 2.385 201 L HA 0.813 5.154 4.340 0.001 0.000 0.273 201 L C -1.493 175.393 176.870 0.027 0.000 0.990 201 L CA -0.848 54.030 54.840 0.062 0.000 0.821 201 L CB 2.138 44.182 42.059 -0.025 0.000 1.279 201 L HN 0.689 nan 8.230 nan 0.000 0.412 202 V N 4.460 124.346 119.914 -0.047 0.000 2.398 202 V HA 0.472 4.592 4.120 0.001 0.000 0.286 202 V C -0.464 175.412 176.094 -0.363 0.000 1.026 202 V CA -0.666 61.570 62.300 -0.108 0.000 0.868 202 V CB 1.270 33.139 31.823 0.078 0.000 0.982 202 V HN 0.609 nan 8.190 nan 0.000 0.443 203 H N 3.385 122.118 119.070 -0.562 0.000 2.481 203 H HA 0.718 5.274 4.556 0.001 0.000 0.333 203 H C -0.076 174.878 175.328 -0.624 0.000 1.066 203 H CA -0.124 55.449 56.048 -0.792 0.000 1.209 203 H CB 2.139 30.771 29.762 -1.883 0.000 1.445 203 H HN 0.803 nan 8.280 nan 0.000 0.488 204 S N 2.781 118.361 115.700 -0.200 0.000 2.615 204 S HA 0.603 5.074 4.470 0.001 0.000 0.269 204 S C -1.228 173.395 174.600 0.038 0.000 1.161 204 S CA -1.070 57.046 58.200 -0.140 0.000 0.817 204 S CB 3.296 66.479 63.200 -0.028 0.000 1.131 204 S HN 0.466 nan 8.310 nan 0.000 0.467 205 K N 0.963 121.411 120.400 0.081 0.000 2.550 205 K HA 0.609 4.929 4.320 0.001 0.000 0.252 205 K C -0.590 176.224 176.600 0.357 0.000 0.943 205 K CA 0.002 56.399 56.287 0.184 0.000 0.806 205 K CB 1.915 34.462 32.500 0.079 0.000 1.289 205 K HN 1.043 nan 8.250 nan 0.000 0.435 206 T N -0.305 114.485 114.554 0.394 0.000 2.881 206 T HA 0.871 5.221 4.350 0.001 0.000 0.278 206 T C 0.283 175.196 174.700 0.356 0.000 0.982 206 T CA -0.550 61.823 62.100 0.456 0.000 0.989 206 T CB 1.576 70.640 68.868 0.326 0.000 1.058 206 T HN 0.629 nan 8.240 nan 0.000 0.529 207 G N -0.087 108.984 108.800 0.451 0.000 2.733 207 G HA2 0.570 4.530 3.960 0.001 0.000 0.297 207 G HA3 0.570 4.530 3.960 0.001 0.000 0.297 207 G C -2.121 173.129 174.900 0.584 0.000 1.422 207 G CA -0.779 44.600 45.100 0.466 0.000 0.942 207 G HN 0.767 nan 8.290 nan 0.000 0.510 208 F N 2.171 122.305 119.950 0.307 0.000 2.991 208 F HA 0.434 4.961 4.527 0.001 0.000 0.355 208 F C 0.919 176.846 175.800 0.212 0.000 1.262 208 F CA -0.866 57.277 58.000 0.237 0.000 1.127 208 F CB 1.634 40.738 39.000 0.174 0.000 1.447 208 F HN 0.549 nan 8.300 nan 0.000 0.584 209 S N 3.097 118.732 115.700 -0.109 0.000 2.461 209 S HA 0.599 5.069 4.470 0.001 0.000 0.228 209 S C 0.890 175.182 174.600 -0.513 0.000 1.005 209 S CA 0.581 58.666 58.200 -0.192 0.000 0.942 209 S CB -0.275 62.928 63.200 0.005 0.000 0.776 209 S HN 1.883 nan 8.310 nan 0.000 0.514 210 G N 0.059 108.203 108.800 -1.092 0.000 2.359 210 G HA2 0.130 4.090 3.960 0.001 0.000 0.303 210 G HA3 0.130 4.090 3.960 0.001 0.000 0.303 210 G C 0.130 174.823 174.900 -0.345 0.000 1.293 210 G CA -0.197 44.355 45.100 -0.914 0.000 0.964 210 G HN 0.985 nan 8.290 nan 0.000 0.531 211 V N -1.006 118.891 119.914 -0.027 0.000 3.608 211 V HA 0.529 4.649 4.120 0.001 0.000 0.269 211 V C 2.238 178.367 176.094 0.058 0.000 1.245 211 V CA 1.635 64.012 62.300 0.128 0.000 1.138 211 V CB -0.690 31.227 31.823 0.156 0.000 0.841 211 V HN 2.855 nan 8.190 nan 0.000 0.451 212 G N 1.838 110.643 108.800 0.009 0.000 2.685 212 G HA2 -0.345 3.616 3.960 0.001 0.000 0.329 212 G HA3 -0.345 3.616 3.960 0.001 0.000 0.329 212 G C 0.420 175.335 174.900 0.025 0.000 1.271 212 G CA 2.300 47.408 45.100 0.013 0.000 1.003 212 G HN 1.640 nan 8.290 nan 0.000 0.549 213 T N -4.141 110.431 114.554 0.030 0.000 2.716 213 T HA 0.697 5.048 4.350 0.001 0.000 0.286 213 T C 0.800 175.520 174.700 0.032 0.000 1.052 213 T CA 0.633 62.750 62.100 0.028 0.000 1.024 213 T CB 2.119 71.000 68.868 0.022 0.000 1.349 213 T HN 0.667 nan 8.240 nan 0.000 0.525 214 E N -0.086 120.131 120.200 0.028 0.000 2.230 214 E HA -0.013 4.337 4.350 0.001 0.000 0.192 214 E C 1.805 178.421 176.600 0.026 0.000 0.987 214 E CA 0.751 57.168 56.400 0.028 0.000 0.841 214 E CB -0.021 29.693 29.700 0.023 0.000 0.783 214 E HN 0.606 nan 8.360 nan 0.000 0.481 215 S N 0.766 116.480 115.700 0.024 0.000 2.357 215 S HA 0.002 4.472 4.470 0.001 0.000 0.221 215 S C 0.723 175.340 174.600 0.028 0.000 1.031 215 S CA 0.655 58.868 58.200 0.023 0.000 0.982 215 S CB 0.053 63.264 63.200 0.019 0.000 0.853 215 S HN 0.226 nan 8.310 nan 0.000 0.458 216 N N 1.874 120.592 118.700 0.030 0.000 2.762 216 N HA 0.276 5.017 4.740 0.001 0.000 0.252 216 N C -3.068 172.467 175.510 0.042 0.000 1.269 216 N CA -0.959 52.113 53.050 0.038 0.000 0.799 216 N CB 1.838 40.346 38.487 0.034 0.000 1.173 216 N HN 0.277 nan 8.380 nan 0.000 0.516 217 P HA 0.083 nan 4.420 nan 0.000 0.272 217 P C 0.627 177.958 177.300 0.052 0.000 1.240 217 P CA 0.077 63.206 63.100 0.049 0.000 0.791 217 P CB 1.175 32.902 31.700 0.046 0.000 0.978 218 G N -0.148 108.686 108.800 0.057 0.000 2.516 218 G HA2 0.415 4.376 3.960 0.001 0.000 0.276 218 G HA3 0.415 4.376 3.960 0.001 0.000 0.276 218 G C -0.813 174.116 174.900 0.049 0.000 1.390 218 G CA -0.392 44.735 45.100 0.045 0.000 1.050 218 G HN 0.521 nan 8.290 nan 0.000 0.519 219 V N -1.183 118.764 119.914 0.055 0.000 2.876 219 V HA 0.784 4.905 4.120 0.001 0.000 0.312 219 V C -0.489 175.687 176.094 0.136 0.000 1.085 219 V CA -0.243 62.033 62.300 -0.040 0.000 0.945 219 V CB 1.725 33.423 31.823 -0.209 0.000 1.017 219 V HN 1.343 nan 8.190 nan 0.000 0.428 220 A N 5.158 128.016 122.820 0.065 0.000 2.365 220 A HA 0.921 5.241 4.320 0.001 0.000 0.318 220 A C -1.639 176.067 177.584 0.204 0.000 1.091 220 A CA -0.551 51.652 52.037 0.276 0.000 0.763 220 A CB 1.105 20.252 19.000 0.245 0.000 1.248 220 A HN 0.899 nan 8.150 nan 0.000 0.442 221 W N -0.101 121.402 121.300 0.339 0.000 2.902 221 W HA 0.695 5.355 4.660 0.001 0.000 0.346 221 W C -1.079 175.774 176.519 0.555 0.000 1.139 221 W CA 0.017 57.607 57.345 0.408 0.000 1.139 221 W CB 1.826 31.483 29.460 0.329 0.000 1.439 221 W HN 0.705 nan 8.180 nan 0.000 0.558 222 W N 3.397 125.134 121.300 0.729 0.000 3.097 222 W HA 0.509 5.169 4.660 0.001 0.000 0.325 222 W C -1.758 175.177 176.519 0.693 0.000 1.056 222 W CA -1.387 56.292 57.345 0.556 0.000 1.254 222 W CB 0.507 30.194 29.460 0.378 0.000 1.202 222 W HN 0.350 nan 8.180 nan 0.000 0.400 223 V N 4.031 124.064 119.914 0.198 0.000 3.102 223 V HA 1.100 5.221 4.120 0.001 0.000 0.312 223 V C -0.019 175.687 176.094 -0.647 0.000 1.135 223 V CA -0.142 62.099 62.300 -0.099 0.000 1.022 223 V CB 1.353 33.210 31.823 0.057 0.000 1.056 223 V HN 1.322 nan 8.190 nan 0.000 0.436 224 G N 1.144 109.267 108.800 -1.128 0.000 2.398 224 G HA2 0.456 4.416 3.960 0.001 0.000 0.251 224 G HA3 0.456 4.416 3.960 0.001 0.000 0.251 224 G C -1.744 172.686 174.900 -0.782 0.000 1.277 224 G CA 0.016 44.608 45.100 -0.846 0.000 0.927 224 G HN 2.324 nan 8.290 nan 0.000 0.477 225 W N -1.073 119.900 121.300 -0.545 0.000 3.146 225 W HA 0.734 5.395 4.660 0.001 0.000 0.319 225 W C -1.515 175.019 176.519 0.025 0.000 1.258 225 W CA -1.357 55.837 57.345 -0.252 0.000 1.189 225 W CB 1.249 30.519 29.460 -0.317 0.000 1.412 225 W HN 0.591 nan 8.180 nan 0.000 0.567 226 V N 2.265 122.286 119.914 0.178 0.000 2.448 226 V HA 0.319 4.439 4.120 0.001 0.000 0.295 226 V C -0.504 175.674 176.094 0.140 0.000 1.025 226 V CA -0.953 61.419 62.300 0.120 0.000 0.859 226 V CB 1.428 33.306 31.823 0.092 0.000 0.988 226 V HN 0.609 nan 8.190 nan 0.000 0.431 227 E N 4.189 124.483 120.200 0.157 0.000 1.993 227 E HA 0.331 4.682 4.350 0.001 0.000 0.271 227 E C -0.446 176.269 176.600 0.191 0.000 1.008 227 E CA -0.508 55.989 56.400 0.161 0.000 0.814 227 E CB 1.029 30.878 29.700 0.248 0.000 1.098 227 E HN 0.268 nan 8.360 nan 0.000 0.407 228 K N 3.296 123.809 120.400 0.190 0.000 2.394 228 K HA 0.273 4.594 4.320 0.001 0.000 0.260 228 K C 0.466 177.168 176.600 0.170 0.000 0.967 228 K CA 0.565 56.985 56.287 0.222 0.000 0.855 228 K CB 0.652 33.305 32.500 0.255 0.000 1.101 228 K HN 0.712 nan 8.250 nan 0.000 0.433 229 E N 1.355 121.643 120.200 0.147 0.000 3.333 229 E HA -0.287 4.063 4.350 0.001 0.000 0.342 229 E C 0.538 177.190 176.600 0.087 0.000 1.501 229 E CA 2.183 58.647 56.400 0.106 0.000 1.770 229 E CB -1.871 27.890 29.700 0.102 0.000 1.817 229 E HN 0.623 nan 8.360 nan 0.000 0.485 230 T N 0.999 115.592 114.554 0.065 0.000 3.107 230 T HA 0.372 4.723 4.350 0.001 0.000 0.249 230 T C 0.530 175.237 174.700 0.011 0.000 1.096 230 T CA 1.005 63.134 62.100 0.048 0.000 1.012 230 T CB -0.008 68.884 68.868 0.040 0.000 0.977 230 T HN 0.572 nan 8.240 nan 0.000 0.527 231 E N 0.781 120.973 120.200 -0.013 0.000 2.232 231 E HA 0.539 4.889 4.350 0.001 0.000 0.265 231 E C -1.202 175.255 176.600 -0.239 0.000 1.001 231 E CA -0.669 55.635 56.400 -0.159 0.000 0.870 231 E CB 1.249 30.821 29.700 -0.213 0.000 1.175 231 E HN -0.135 nan 8.360 nan 0.000 0.407 232 V N 3.105 122.720 119.914 -0.498 0.000 2.686 232 V HA 0.363 4.483 4.120 0.001 0.000 0.306 232 V C -1.403 174.171 176.094 -0.867 0.000 1.065 232 V CA -0.744 61.194 62.300 -0.602 0.000 0.894 232 V CB 1.272 32.592 31.823 -0.838 0.000 1.004 232 V HN 0.595 nan 8.190 nan 0.000 0.424 233 Y N 3.911 123.957 120.300 -0.424 0.000 2.328 233 Y HA 0.642 5.193 4.550 0.001 0.000 0.333 233 Y C -0.252 175.483 175.900 -0.274 0.000 0.958 233 Y CA -0.671 57.266 58.100 -0.271 0.000 1.167 233 Y CB 1.347 39.777 38.460 -0.050 0.000 1.151 233 Y HN 0.521 nan 8.280 nan 0.000 0.470 234 F N 4.960 125.004 119.950 0.157 0.000 2.394 234 F HA 0.522 5.050 4.527 0.001 0.000 0.340 234 F C -0.193 175.689 175.800 0.136 0.000 1.105 234 F CA -0.919 57.130 58.000 0.081 0.000 1.124 234 F CB 0.662 39.629 39.000 -0.055 0.000 1.145 234 F HN 0.327 nan 8.300 nan 0.000 0.505 235 F N 0.765 120.831 119.950 0.194 0.000 2.613 235 F HA 0.933 5.460 4.527 0.001 0.000 0.310 235 F C -1.313 174.570 175.800 0.140 0.000 1.085 235 F CA -1.809 56.215 58.000 0.041 0.000 0.945 235 F CB 1.434 40.452 39.000 0.029 0.000 1.298 235 F HN 0.569 nan 8.300 nan 0.000 0.455 236 A N 2.917 125.985 122.820 0.413 0.000 2.437 236 A HA 0.730 5.051 4.320 0.001 0.000 0.293 236 A C -2.359 175.670 177.584 0.741 0.000 1.038 236 A CA -0.477 51.876 52.037 0.527 0.000 0.708 236 A CB 0.907 20.148 19.000 0.401 0.000 1.251 236 A HN 1.016 nan 8.150 nan 0.000 0.409 237 F N 3.353 123.738 119.950 0.724 0.000 2.551 237 F HA 0.731 5.259 4.527 0.001 0.000 0.316 237 F C -0.561 175.461 175.800 0.371 0.000 1.089 237 F CA -0.427 57.946 58.000 0.622 0.000 0.915 237 F CB 2.001 41.372 39.000 0.617 0.000 1.186 237 F HN 0.784 nan 8.300 nan 0.000 0.456 238 N N 5.053 123.315 118.700 -0.729 0.000 2.494 238 N HA 0.704 5.444 4.740 0.001 0.000 0.270 238 N C -1.669 173.274 175.510 -0.945 0.000 1.285 238 N CA -0.879 51.659 53.050 -0.854 0.000 0.812 238 N CB 1.958 39.563 38.487 -1.470 0.000 1.557 238 N HN 0.774 nan 8.380 nan 0.000 0.487 239 M N -1.635 117.607 119.600 -0.597 0.000 2.578 239 M HA 0.586 5.066 4.480 0.001 0.000 0.276 239 M C -1.964 174.186 176.300 -0.251 0.000 1.245 239 M CA -0.887 54.208 55.300 -0.342 0.000 0.871 239 M CB 2.039 34.607 32.600 -0.054 0.000 1.722 239 M HN 0.192 nan 8.290 nan 0.000 0.473 240 D N 2.184 122.491 120.400 -0.154 0.000 2.345 240 D HA 0.605 5.246 4.640 0.001 0.000 0.247 240 D C -1.022 175.281 176.300 0.005 0.000 1.108 240 D CA 0.192 54.145 54.000 -0.079 0.000 0.894 240 D CB 2.185 42.967 40.800 -0.031 0.000 1.203 240 D HN 0.696 nan 8.370 nan 0.000 0.430 241 I N 1.231 121.834 120.570 0.056 0.000 2.610 241 I HA 0.097 4.268 4.170 0.001 0.000 0.289 241 I C -0.854 175.341 176.117 0.131 0.000 1.163 241 I CA -0.492 60.873 61.300 0.108 0.000 1.044 241 I CB 1.822 39.928 38.000 0.177 0.000 1.251 241 I HN 0.241 nan 8.210 nan 0.000 0.424 242 D N 4.368 124.827 120.400 0.098 0.000 2.503 242 D HA 0.142 4.783 4.640 0.001 0.000 0.218 242 D C -0.541 175.813 176.300 0.089 0.000 1.183 242 D CA -0.025 54.030 54.000 0.091 0.000 0.827 242 D CB 0.223 41.058 40.800 0.058 0.000 1.034 242 D HN 0.428 nan 8.370 nan 0.000 0.510 243 N N 0.508 119.262 118.700 0.090 0.000 2.542 243 N HA 0.068 4.809 4.740 0.001 0.000 0.288 243 N C 0.326 175.853 175.510 0.028 0.000 1.115 243 N CA -0.308 52.778 53.050 0.059 0.000 0.924 243 N CB 1.900 40.403 38.487 0.026 0.000 1.526 243 N HN -0.202 nan 8.380 nan 0.000 0.515 244 E N 0.763 120.983 120.200 0.033 0.000 2.219 244 E HA -0.202 4.148 4.350 0.001 0.000 0.198 244 E C 1.102 177.626 176.600 -0.127 0.000 0.998 244 E CA 1.569 57.922 56.400 -0.079 0.000 0.818 244 E CB 0.091 29.780 29.700 -0.018 0.000 0.741 244 E HN 0.754 nan 8.360 nan 0.000 0.477 245 S N 0.717 116.374 115.700 -0.072 0.000 2.469 245 S HA -0.092 4.379 4.470 0.001 0.000 0.238 245 S C 1.584 176.126 174.600 -0.096 0.000 0.998 245 S CA 0.758 58.911 58.200 -0.078 0.000 0.957 245 S CB 0.049 63.218 63.200 -0.051 0.000 0.764 245 S HN 0.046 nan 8.310 nan 0.000 0.514 246 K N 0.972 121.315 120.400 -0.095 0.000 2.426 246 K HA 0.333 4.654 4.320 0.001 0.000 0.193 246 K C 1.745 178.263 176.600 -0.136 0.000 1.028 246 K CA -0.077 56.154 56.287 -0.093 0.000 1.047 246 K CB -0.568 31.903 32.500 -0.047 0.000 0.821 246 K HN 0.392 nan 8.250 nan 0.000 0.513 247 L N 1.293 122.389 121.223 -0.211 0.000 2.010 247 L HA -0.214 4.127 4.340 0.001 0.000 0.219 247 L C -0.762 175.980 176.870 -0.213 0.000 1.077 247 L CA 1.991 56.667 54.840 -0.275 0.000 0.773 247 L CB -1.369 40.455 42.059 -0.392 0.000 0.892 247 L HN 0.078 nan 8.230 nan 0.000 0.436 248 P HA -0.204 nan 4.420 nan 0.000 0.219 248 P C 1.689 178.828 177.300 -0.267 0.000 1.144 248 P CA 1.293 64.256 63.100 -0.229 0.000 0.806 248 P CB 0.001 31.584 31.700 -0.195 0.000 0.771 249 L N -0.921 120.170 121.223 -0.220 0.000 2.201 249 L HA -0.136 4.205 4.340 0.001 0.000 0.212 249 L C 2.508 179.168 176.870 -0.350 0.000 1.105 249 L CA 1.221 55.911 54.840 -0.250 0.000 0.775 249 L CB -0.733 41.240 42.059 -0.143 0.000 0.913 249 L HN 0.063 nan 8.230 nan 0.000 0.440 250 R N 0.435 120.797 120.500 -0.230 0.000 2.200 250 R HA -0.154 4.186 4.340 0.001 0.000 0.234 250 R C 1.783 177.766 176.300 -0.528 0.000 1.127 250 R CA 1.220 57.215 56.100 -0.175 0.000 0.989 250 R CB -0.317 30.045 30.300 0.103 0.000 0.869 250 R HN 0.305 nan 8.270 nan 0.000 0.459 251 K N 0.217 120.221 120.400 -0.659 0.000 2.329 251 K HA 0.101 4.421 4.320 0.001 0.000 0.198 251 K C 2.142 178.254 176.600 -0.813 0.000 1.085 251 K CA 0.725 56.398 56.287 -1.022 0.000 0.961 251 K CB 0.423 32.206 32.500 -1.196 0.000 0.971 251 K HN 0.248 nan 8.250 nan 0.000 0.502 252 S N 1.656 116.992 115.700 -0.607 0.000 2.368 252 S HA -0.128 4.342 4.470 0.001 0.000 0.225 252 S C 2.073 176.353 174.600 -0.534 0.000 1.030 252 S CA 0.898 58.805 58.200 -0.488 0.000 0.999 252 S CB -0.560 62.422 63.200 -0.362 0.000 0.844 252 S HN 0.146 nan 8.310 nan 0.000 0.459 253 I N 2.972 123.149 120.570 -0.655 0.000 2.113 253 I HA -0.079 4.092 4.170 0.001 0.000 0.238 253 I C -0.335 175.265 176.117 -0.861 0.000 1.070 253 I CA 1.322 62.180 61.300 -0.736 0.000 1.332 253 I CB -1.412 36.072 38.000 -0.859 0.000 1.044 253 I HN 0.304 nan 8.210 nan 0.000 0.402 254 P HA -0.109 nan 4.420 nan 0.000 0.219 254 P C 1.563 178.395 177.300 -0.780 0.000 1.150 254 P CA 1.550 63.909 63.100 -1.235 0.000 0.814 254 P CB -0.189 30.889 31.700 -1.038 0.000 0.787 255 T N 0.645 114.883 114.554 -0.526 0.000 2.708 255 T HA -0.097 4.254 4.350 0.001 0.000 0.266 255 T C 1.838 176.316 174.700 -0.370 0.000 1.037 255 T CA 1.429 63.309 62.100 -0.368 0.000 1.146 255 T CB -0.406 68.246 68.868 -0.359 0.000 0.865 255 T HN 0.257 nan 8.240 nan 0.000 0.435 256 K N 0.512 120.677 120.400 -0.393 0.000 2.097 256 K HA 0.017 4.337 4.320 0.001 0.000 0.206 256 K C 2.184 178.589 176.600 -0.325 0.000 1.049 256 K CA 1.056 57.156 56.287 -0.311 0.000 0.933 256 K CB -0.288 32.039 32.500 -0.288 0.000 0.717 256 K HN 0.352 nan 8.250 nan 0.000 0.442 257 I N 0.833 121.119 120.570 -0.473 0.000 2.163 257 I HA -0.285 3.885 4.170 0.001 0.000 0.240 257 I C 2.410 178.277 176.117 -0.416 0.000 1.081 257 I CA 1.351 62.327 61.300 -0.540 0.000 1.353 257 I CB -0.199 37.243 38.000 -0.930 0.000 1.054 257 I HN 0.176 nan 8.210 nan 0.000 0.407 258 M N -0.108 119.246 119.600 -0.409 0.000 2.296 258 M HA -0.177 4.303 4.480 0.001 0.000 0.265 258 M C 2.032 178.172 176.300 -0.266 0.000 1.064 258 M CA 1.589 56.700 55.300 -0.314 0.000 1.109 258 M CB -0.407 31.992 32.600 -0.336 0.000 1.396 258 M HN 0.223 nan 8.290 nan 0.000 0.430 259 E N -0.189 119.866 120.200 -0.242 0.000 2.107 259 E HA -0.103 4.248 4.350 0.001 0.000 0.191 259 E C 2.044 178.567 176.600 -0.128 0.000 0.982 259 E CA 1.190 57.483 56.400 -0.178 0.000 0.809 259 E CB -0.017 29.588 29.700 -0.158 0.000 0.756 259 E HN 0.381 nan 8.360 nan 0.000 0.459 260 S N 0.937 116.564 115.700 -0.122 0.000 2.423 260 S HA -0.084 4.386 4.470 0.001 0.000 0.231 260 S C 1.497 176.088 174.600 -0.015 0.000 1.014 260 S CA 0.734 58.903 58.200 -0.051 0.000 0.965 260 S CB -0.001 63.187 63.200 -0.020 0.000 0.785 260 S HN 0.202 nan 8.310 nan 0.000 0.495 261 E N 0.276 120.445 120.200 -0.051 0.000 2.489 261 E HA 0.136 4.486 4.350 0.001 0.000 0.193 261 E C 1.378 177.930 176.600 -0.079 0.000 1.057 261 E CA 0.423 56.809 56.400 -0.023 0.000 0.866 261 E CB -0.156 29.517 29.700 -0.046 0.000 0.916 261 E HN 0.531 nan 8.360 nan 0.000 0.500 262 G N 1.618 110.359 108.800 -0.099 0.000 2.153 262 G HA2 -0.306 3.655 3.960 0.001 0.000 0.252 262 G HA3 -0.306 3.655 3.960 0.001 0.000 0.252 262 G C 0.973 175.783 174.900 -0.151 0.000 0.994 262 G CA 0.651 45.696 45.100 -0.091 0.000 0.698 262 G HN 0.361 nan 8.290 nan 0.000 0.521 263 I N 0.095 120.502 120.570 -0.271 0.000 2.400 263 I HA 0.232 4.402 4.170 0.001 0.000 0.248 263 I C 1.685 177.539 176.117 -0.438 0.000 1.109 263 I CA 1.413 62.474 61.300 -0.399 0.000 1.425 263 I CB -0.104 37.515 38.000 -0.635 0.000 1.094 263 I HN 0.520 nan 8.210 nan 0.000 0.425 264 I N -2.181 118.120 120.570 -0.447 0.000 3.145 264 I HA 0.823 4.993 4.170 0.001 0.000 0.313 264 I C 0.219 176.205 176.117 -0.218 0.000 1.122 264 I CA -0.776 60.155 61.300 -0.614 0.000 0.987 264 I CB 1.614 39.205 38.000 -0.682 0.000 1.236 264 I HN 0.190 nan 8.210 nan 0.000 0.453 265 G N 0.000 108.791 108.800 -0.016 0.000 5.446 265 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 265 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 265 G CA 0.000 45.121 45.100 0.036 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925