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 2e02_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGAMSSSID ISKINSWNKE FQSDLTHQLA TTVLKNYNAD DALLNKTRLQ DATA SEQUENCE KQDNRVFNTV VSXXXXXXXX XXXXXXCWLF AATNQLRLNV LSELNLKEFE DATA SEQUENCE LSQAYLFFYD KLEKANYFLD QIVSSADQDI DSRLVQYLLA APTEDGGQYS DATA SEQUENCE MFLNLVKKYG LIPKDLYGDL PYSTTASRKW NSLLTTKLRE FAETLRTALK DATA SEQUENCE ERSADDSIIV TLREQMQREI FRLMSLFMDI PPVQPNEQFT WEYVDKDKKI DATA SEQUENCE HTIKSTPLEF ASKYAKLDPS TPVSLINDPR HPYGKLIKID RLGNVLGGDA DATA SEQUENCE VIYLNVDNET LSKLVVKRLQ NNKAVFFGSH TPKFMDKKTG VMDIELWNYP DATA SEQUENCE AIGYNLPQQK ASRIRYHESL MTLAMLITGC HVDETSKLPL RYRVENSWGK DATA SEQUENCE DSGKDGLYVM TQKYFEEYCF QIVVDINELP KELASKFTSG KEEPIVLPIW DATA SEQUENCE DPMGALA 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.802 175.800 0.003 0.000 0.967 -3 F CA 0.000 58.002 58.000 0.003 0.000 1.383 -3 F CB 0.000 39.001 39.000 0.001 0.000 1.145 -2 Q N 0.936 120.677 119.800 -0.099 0.000 2.096 -2 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 -2 Q C 2.173 178.060 176.000 -0.188 0.000 0.982 -2 Q CA 1.994 57.679 55.803 -0.197 0.000 0.850 -2 Q CB -0.641 28.077 28.738 -0.033 0.000 0.901 -2 Q HN 0.639 nan 8.270 nan 0.000 0.422 -1 G N 0.537 109.278 108.800 -0.099 0.000 2.404 -1 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 -1 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 -1 G C 1.486 176.329 174.900 -0.095 0.000 1.174 -1 G CA 0.794 45.851 45.100 -0.071 0.000 0.780 -1 G HN 0.424 nan 8.290 nan 0.000 0.537 0 A N 0.030 122.784 122.820 -0.110 0.000 1.972 0 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 0 A C 2.312 179.798 177.584 -0.162 0.000 1.169 0 A CA 2.059 54.038 52.037 -0.097 0.000 0.635 0 A CB -0.308 18.663 19.000 -0.048 0.000 0.810 0 A HN 0.373 nan 8.150 nan 0.000 0.446 1 M N 0.221 119.629 119.600 -0.319 0.000 2.099 1 M HA -0.037 4.443 4.480 -0.000 0.000 0.262 1 M C 2.322 178.510 176.300 -0.187 0.000 1.067 1 M CA 2.006 57.102 55.300 -0.341 0.000 1.124 1 M CB -0.506 31.730 32.600 -0.606 0.000 1.353 1 M HN 0.442 nan 8.290 nan 0.000 0.410 2 S N -1.651 113.956 115.700 -0.156 0.000 2.547 2 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 2 S C 1.851 176.425 174.600 -0.042 0.000 0.980 2 S CA 1.544 59.695 58.200 -0.082 0.000 0.941 2 S CB -0.531 62.633 63.200 -0.061 0.000 0.763 2 S HN 0.490 nan 8.310 nan 0.000 0.532 3 S N 0.739 116.406 115.700 -0.055 0.000 2.539 3 S HA 0.274 4.744 4.470 -0.000 0.000 0.221 3 S C 0.497 175.091 174.600 -0.010 0.000 0.987 3 S CA -0.363 57.826 58.200 -0.018 0.000 0.929 3 S CB 0.454 63.645 63.200 -0.015 0.000 0.832 3 S HN 0.439 nan 8.310 nan 0.000 0.492 4 S N 2.048 117.730 115.700 -0.031 0.000 2.632 4 S HA 0.389 4.858 4.470 -0.000 0.000 0.271 4 S C 0.039 174.631 174.600 -0.014 0.000 1.260 4 S CA -0.486 57.701 58.200 -0.023 0.000 1.010 4 S CB 0.475 63.650 63.200 -0.041 0.000 0.965 4 S HN 0.170 nan 8.310 nan 0.000 0.534 5 I N 2.589 123.156 120.570 -0.005 0.000 2.436 5 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 5 I C 0.297 176.386 176.117 -0.047 0.000 1.083 5 I CA -0.159 61.137 61.300 -0.006 0.000 1.372 5 I CB 0.010 38.018 38.000 0.013 0.000 1.408 5 I HN 0.628 nan 8.210 nan 0.000 0.516 6 D N 6.127 126.469 120.400 -0.096 0.000 2.317 6 D HA 0.303 4.943 4.640 -0.000 0.000 0.234 6 D C 1.327 177.526 176.300 -0.168 0.000 1.112 6 D CA -0.415 53.506 54.000 -0.131 0.000 0.840 6 D CB 0.962 41.663 40.800 -0.166 0.000 1.078 6 D HN 0.411 nan 8.370 nan 0.000 0.486 7 I N 2.310 122.810 120.570 -0.117 0.000 2.264 7 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 7 I C 2.207 178.232 176.117 -0.154 0.000 1.111 7 I CA 0.763 61.997 61.300 -0.110 0.000 1.382 7 I CB -0.206 37.754 38.000 -0.066 0.000 1.060 7 I HN 0.428 nan 8.210 nan 0.000 0.418 8 S N 0.740 116.339 115.700 -0.168 0.000 2.368 8 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 8 S C 2.029 176.438 174.600 -0.318 0.000 1.029 8 S CA 1.250 59.336 58.200 -0.190 0.000 0.988 8 S CB -0.045 63.064 63.200 -0.152 0.000 0.838 8 S HN 0.326 nan 8.310 nan 0.000 0.462 9 K N 1.137 121.272 120.400 -0.443 0.000 1.991 9 K HA -0.097 4.223 4.320 -0.000 0.000 0.212 9 K C 2.205 178.135 176.600 -1.118 0.000 1.049 9 K CA 1.972 57.742 56.287 -0.861 0.000 0.932 9 K CB -0.627 31.301 32.500 -0.953 0.000 0.717 9 K HN 0.704 nan 8.250 nan 0.000 0.441 10 I N -0.918 119.239 120.570 -0.689 0.000 2.286 10 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 10 I C 1.678 177.722 176.117 -0.122 0.000 1.115 10 I CA 1.537 62.670 61.300 -0.277 0.000 1.392 10 I CB -0.371 37.609 38.000 -0.033 0.000 1.065 10 I HN 0.101 nan 8.210 nan 0.000 0.418 11 N N 1.212 119.815 118.700 -0.162 0.000 2.270 11 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 11 N C 1.982 177.422 175.510 -0.116 0.000 1.016 11 N CA 1.426 54.422 53.050 -0.090 0.000 0.870 11 N CB 0.054 38.493 38.487 -0.080 0.000 0.979 11 N HN 0.429 nan 8.380 nan 0.000 0.431 12 S N 0.128 115.699 115.700 -0.215 0.000 2.371 12 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 12 S C 1.518 176.035 174.600 -0.137 0.000 1.029 12 S CA 0.472 58.561 58.200 -0.186 0.000 0.978 12 S CB -0.120 62.934 63.200 -0.243 0.000 0.833 12 S HN 0.444 nan 8.310 nan 0.000 0.466 13 W N 2.465 123.595 121.300 -0.283 0.000 2.358 13 W HA 0.008 4.668 4.660 -0.000 0.000 0.303 13 W C 2.275 178.312 176.519 -0.802 0.000 1.208 13 W CA 0.548 57.523 57.345 -0.616 0.000 1.274 13 W CB -1.612 27.559 29.460 -0.481 0.000 1.138 13 W HN 0.355 nan 8.180 nan 0.000 0.515 14 N N 0.989 119.637 118.700 -0.085 0.000 2.069 14 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 14 N C 1.778 177.272 175.510 -0.027 0.000 1.031 14 N CA 2.341 55.414 53.050 0.038 0.000 0.852 14 N CB -0.465 38.089 38.487 0.112 0.000 1.018 14 N HN 0.116 nan 8.380 nan 0.000 0.423 15 K N 0.548 120.913 120.400 -0.059 0.000 2.063 15 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 15 K C 1.985 178.548 176.600 -0.061 0.000 1.048 15 K CA 1.650 57.914 56.287 -0.039 0.000 0.928 15 K CB -0.243 32.230 32.500 -0.044 0.000 0.713 15 K HN 0.367 nan 8.250 nan 0.000 0.442 16 E N -0.616 119.488 120.200 -0.160 0.000 2.072 16 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 16 E C 1.722 178.264 176.600 -0.097 0.000 0.985 16 E CA 1.045 57.349 56.400 -0.160 0.000 0.801 16 E CB -0.075 29.479 29.700 -0.242 0.000 0.750 16 E HN 0.297 nan 8.360 nan 0.000 0.452 17 F N 1.187 121.064 119.950 -0.121 0.000 2.186 17 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 17 F C 2.524 178.208 175.800 -0.193 0.000 1.090 17 F CA 0.730 58.507 58.000 -0.373 0.000 1.307 17 F CB -0.726 37.764 39.000 -0.850 0.000 1.019 17 F HN 0.062 nan 8.300 nan 0.000 0.489 18 Q N 0.074 119.962 119.800 0.147 0.000 2.291 18 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 18 Q C 2.184 178.262 176.000 0.131 0.000 0.970 18 Q CA 1.403 57.319 55.803 0.189 0.000 0.876 18 Q CB -0.667 28.157 28.738 0.142 0.000 0.935 18 Q HN 0.495 nan 8.270 nan 0.000 0.455 19 S N -0.356 115.397 115.700 0.089 0.000 2.593 19 S HA 0.009 4.479 4.470 -0.000 0.000 0.217 19 S C 0.325 174.975 174.600 0.083 0.000 0.966 19 S CA -0.375 57.867 58.200 0.070 0.000 0.914 19 S CB 0.219 63.444 63.200 0.041 0.000 0.776 19 S HN 0.079 nan 8.310 nan 0.000 0.523 20 D N 0.998 121.469 120.400 0.118 0.000 2.233 20 D HA 0.289 4.929 4.640 -0.000 0.000 0.240 20 D C 0.975 177.359 176.300 0.139 0.000 1.074 20 D CA -0.479 53.595 54.000 0.124 0.000 0.838 20 D CB 1.304 42.192 40.800 0.147 0.000 1.124 20 D HN 0.150 nan 8.370 nan 0.000 0.475 21 L N 2.578 123.861 121.223 0.099 0.000 2.083 21 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 21 L C 2.335 179.257 176.870 0.087 0.000 1.083 21 L CA 1.114 56.005 54.840 0.085 0.000 0.752 21 L CB -0.272 41.822 42.059 0.059 0.000 0.899 21 L HN 0.464 nan 8.230 nan 0.000 0.433 22 T N -2.359 112.249 114.554 0.091 0.000 2.746 22 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 22 T C 1.797 176.550 174.700 0.089 0.000 1.039 22 T CA 1.641 63.787 62.100 0.077 0.000 1.142 22 T CB -0.331 68.582 68.868 0.074 0.000 0.866 22 T HN 0.415 nan 8.240 nan 0.000 0.444 23 H N 1.125 120.219 119.070 0.040 0.000 2.357 23 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 23 H C 2.409 177.764 175.328 0.045 0.000 1.082 23 H CA 1.538 57.608 56.048 0.035 0.000 1.342 23 H CB -0.048 29.752 29.762 0.063 0.000 1.389 23 H HN 0.373 nan 8.280 nan 0.000 0.511 24 Q N -0.623 119.260 119.800 0.140 0.000 2.124 24 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 24 Q C 2.178 178.183 176.000 0.010 0.000 0.977 24 Q CA 1.350 57.200 55.803 0.080 0.000 0.850 24 Q CB -0.050 28.746 28.738 0.096 0.000 0.901 24 Q HN 0.400 nan 8.270 nan 0.000 0.429 25 L N 0.410 121.640 121.223 0.010 0.000 2.044 25 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 25 L C 2.150 178.999 176.870 -0.035 0.000 1.075 25 L CA 1.916 56.755 54.840 -0.002 0.000 0.747 25 L CB -0.850 41.216 42.059 0.012 0.000 0.903 25 L HN 0.093 nan 8.230 nan 0.000 0.435 26 A N -1.601 121.178 122.820 -0.069 0.000 1.908 26 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 26 A C 2.448 179.949 177.584 -0.138 0.000 1.181 26 A CA 2.408 54.383 52.037 -0.103 0.000 0.627 26 A CB -1.339 17.580 19.000 -0.134 0.000 0.818 26 A HN 0.519 nan 8.150 nan 0.000 0.445 27 T N -1.748 112.678 114.554 -0.213 0.000 3.055 27 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 27 T C 1.746 176.399 174.700 -0.078 0.000 1.111 27 T CA 1.830 63.830 62.100 -0.166 0.000 1.118 27 T CB -0.481 68.275 68.868 -0.186 0.000 0.909 27 T HN 0.492 nan 8.240 nan 0.000 0.501 28 T N 1.145 115.667 114.554 -0.052 0.000 2.701 28 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 28 T C 1.970 176.654 174.700 -0.026 0.000 1.040 28 T CA 1.403 63.487 62.100 -0.028 0.000 1.147 28 T CB -0.458 68.404 68.868 -0.009 0.000 0.865 28 T HN 0.227 nan 8.240 nan 0.000 0.426 29 V N 1.502 121.410 119.914 -0.010 0.000 2.307 29 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 29 V C 2.308 178.410 176.094 0.013 0.000 1.045 29 V CA 1.148 63.465 62.300 0.029 0.000 1.024 29 V CB -0.565 31.285 31.823 0.046 0.000 0.651 29 V HN 0.319 nan 8.190 nan 0.000 0.449 30 L N -0.266 120.947 121.223 -0.018 0.000 2.465 30 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 30 L C 2.073 178.916 176.870 -0.045 0.000 1.145 30 L CA 1.492 56.319 54.840 -0.022 0.000 0.834 30 L CB -1.100 40.937 42.059 -0.036 0.000 0.944 30 L HN 0.325 nan 8.230 nan 0.000 0.451 31 K N -0.984 119.377 120.400 -0.065 0.000 2.400 31 K HA 0.064 4.383 4.320 -0.000 0.000 0.194 31 K C 1.178 177.695 176.600 -0.139 0.000 1.033 31 K CA 0.112 56.353 56.287 -0.077 0.000 1.021 31 K CB 0.354 32.818 32.500 -0.061 0.000 0.808 31 K HN 0.313 nan 8.250 nan 0.000 0.505 32 N N -0.522 118.055 118.700 -0.205 0.000 2.482 32 N HA 0.026 4.765 4.740 -0.000 0.000 0.179 32 N C -0.249 174.809 175.510 -0.753 0.000 1.039 32 N CA 0.789 53.551 53.050 -0.480 0.000 0.884 32 N CB 0.462 38.613 38.487 -0.560 0.000 1.113 32 N HN -0.001 nan 8.380 nan 0.000 0.440 33 Y N 0.276 120.567 120.300 -0.014 0.000 2.581 33 Y HA 0.283 4.833 4.550 -0.000 0.000 0.345 33 Y C 0.039 175.931 175.900 -0.013 0.000 1.036 33 Y CA -1.647 56.447 58.100 -0.011 0.000 1.042 33 Y CB 0.701 39.156 38.460 -0.009 0.000 1.289 33 Y HN -0.164 nan 8.280 nan 0.000 0.471 34 N N 0.763 119.577 118.700 0.191 0.000 2.412 34 N HA 0.139 4.878 4.740 -0.000 0.000 0.258 34 N C 0.945 176.504 175.510 0.082 0.000 1.236 34 N CA 0.742 53.850 53.050 0.095 0.000 0.882 34 N CB 0.980 39.518 38.487 0.085 0.000 1.066 34 N HN 0.833 nan 8.380 nan 0.000 0.465 35 A N 3.559 126.405 122.820 0.042 0.000 1.917 35 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 35 A C 1.714 179.308 177.584 0.016 0.000 1.182 35 A CA 1.879 53.930 52.037 0.023 0.000 0.633 35 A CB -0.544 18.492 19.000 0.061 0.000 0.819 35 A HN 0.855 nan 8.150 nan 0.000 0.448 36 D N -0.038 120.389 120.400 0.044 0.000 2.117 36 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 36 D C 1.349 177.811 176.300 0.270 0.000 0.987 36 D CA 1.371 55.433 54.000 0.104 0.000 0.829 36 D CB -0.347 40.443 40.800 -0.016 0.000 0.961 36 D HN 0.431 nan 8.370 nan 0.000 0.460 37 D N 0.298 120.784 120.400 0.144 0.000 2.149 37 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 37 D C 1.968 178.288 176.300 0.032 0.000 0.972 37 D CA 0.883 54.936 54.000 0.089 0.000 0.835 37 D CB -0.090 40.732 40.800 0.036 0.000 0.966 37 D HN 0.119 nan 8.370 nan 0.000 0.476 38 A N 0.513 123.358 122.820 0.042 0.000 1.929 38 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 38 A C 2.161 179.737 177.584 -0.013 0.000 1.176 38 A CA 0.654 52.698 52.037 0.012 0.000 0.628 38 A CB -0.455 18.580 19.000 0.060 0.000 0.816 38 A HN 0.186 nan 8.150 nan 0.000 0.444 39 L N -0.363 120.854 121.223 -0.011 0.000 2.592 39 L HA 0.230 4.570 4.340 -0.000 0.000 0.227 39 L C 0.478 177.344 176.870 -0.007 0.000 1.127 39 L CA -0.464 54.339 54.840 -0.061 0.000 0.884 39 L CB -0.203 41.682 42.059 -0.289 0.000 1.065 39 L HN 0.353 nan 8.230 nan 0.000 0.457 40 L N 1.225 122.458 121.223 0.017 0.000 2.584 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.272 40 L C 0.530 177.270 176.870 -0.216 0.000 1.195 40 L CA 0.781 55.465 54.840 -0.259 0.000 0.920 40 L CB 0.021 41.961 42.059 -0.197 0.000 1.173 40 L HN 0.161 nan 8.230 nan 0.000 0.489 41 N N 3.999 122.540 118.700 -0.265 0.000 2.500 41 N HA 0.105 4.845 4.740 -0.000 0.000 0.236 41 N C 0.553 175.967 175.510 -0.161 0.000 1.022 41 N CA -0.432 52.520 53.050 -0.162 0.000 0.935 41 N CB 0.486 38.903 38.487 -0.116 0.000 1.147 41 N HN 0.692 nan 8.380 nan 0.000 0.512 42 K N 1.007 121.331 120.400 -0.126 0.000 2.209 42 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 42 K C 1.396 177.943 176.600 -0.088 0.000 1.048 42 K CA 1.203 57.424 56.287 -0.110 0.000 0.940 42 K CB 0.164 32.611 32.500 -0.090 0.000 0.729 42 K HN 0.522 nan 8.250 nan 0.000 0.451 43 T N 0.850 115.359 114.554 -0.074 0.000 2.746 43 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 43 T C 1.838 176.501 174.700 -0.061 0.000 1.039 43 T CA 1.447 63.512 62.100 -0.058 0.000 1.142 43 T CB -0.102 68.740 68.868 -0.044 0.000 0.866 43 T HN 0.201 nan 8.240 nan 0.000 0.444 44 R N 1.008 121.464 120.500 -0.072 0.000 2.073 44 R HA 0.194 4.534 4.340 -0.000 0.000 0.229 44 R C 2.287 178.536 176.300 -0.086 0.000 1.120 44 R CA 0.937 56.995 56.100 -0.070 0.000 0.967 44 R CB -0.931 29.324 30.300 -0.074 0.000 0.862 44 R HN 0.340 nan 8.270 nan 0.000 0.436 45 L N 0.528 121.681 121.223 -0.116 0.000 2.042 45 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 45 L C 2.255 179.072 176.870 -0.088 0.000 1.076 45 L CA 2.033 56.801 54.840 -0.120 0.000 0.749 45 L CB -0.411 41.563 42.059 -0.141 0.000 0.893 45 L HN 0.377 nan 8.230 nan 0.000 0.432 46 Q N 1.044 120.797 119.800 -0.078 0.000 2.112 46 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 46 Q C 2.025 177.987 176.000 -0.064 0.000 0.987 46 Q CA 2.645 58.408 55.803 -0.066 0.000 0.858 46 Q CB -0.125 28.578 28.738 -0.058 0.000 0.905 46 Q HN 0.659 nan 8.270 nan 0.000 0.420 47 K N -1.559 118.806 120.400 -0.059 0.000 2.211 47 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 47 K C 1.848 178.413 176.600 -0.059 0.000 1.052 47 K CA 0.641 56.894 56.287 -0.056 0.000 0.973 47 K CB -0.018 32.456 32.500 -0.044 0.000 0.766 47 K HN 0.040 nan 8.250 nan 0.000 0.466 48 Q N 1.320 121.089 119.800 -0.052 0.000 2.245 48 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 48 Q C 0.316 176.289 176.000 -0.045 0.000 0.955 48 Q CA 0.869 56.648 55.803 -0.039 0.000 0.870 48 Q CB -0.123 28.601 28.738 -0.025 0.000 0.945 48 Q HN 0.343 nan 8.270 nan 0.000 0.461 49 D N 2.137 122.502 120.400 -0.058 0.000 2.671 49 D HA -0.027 4.613 4.640 -0.000 0.000 0.228 49 D C -0.640 175.609 176.300 -0.085 0.000 1.102 49 D CA 0.073 54.039 54.000 -0.056 0.000 1.044 49 D CB -0.535 40.228 40.800 -0.061 0.000 1.113 49 D HN -0.010 nan 8.370 nan 0.000 0.480 50 N N 1.793 120.423 118.700 -0.117 0.000 2.444 50 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 50 N C 0.027 175.333 175.510 -0.340 0.000 0.974 50 N CA -0.442 52.475 53.050 -0.222 0.000 0.933 50 N CB 0.686 39.011 38.487 -0.270 0.000 1.137 50 N HN 0.045 nan 8.380 nan 0.000 0.498 51 R N 2.503 122.817 120.500 -0.309 0.000 2.721 51 R HA 0.240 4.580 4.340 -0.000 0.000 0.296 51 R C -0.375 175.601 176.300 -0.541 0.000 1.174 51 R CA -0.256 55.660 56.100 -0.307 0.000 1.129 51 R CB -0.262 30.015 30.300 -0.039 0.000 1.316 51 R HN 0.245 nan 8.270 nan 0.000 0.571 52 V N 1.831 121.233 119.914 -0.854 0.000 2.398 52 V HA 0.453 4.572 4.120 -0.000 0.000 0.286 52 V C -0.635 174.850 176.094 -1.014 0.000 1.026 52 V CA -0.468 61.432 62.300 -0.666 0.000 0.868 52 V CB 1.216 32.752 31.823 -0.479 0.000 0.982 52 V HN 0.052 nan 8.190 nan 0.000 0.443 53 F N 3.367 123.298 119.950 -0.032 0.000 2.562 53 F HA 0.378 4.905 4.527 -0.000 0.000 0.319 53 F C 0.638 176.517 175.800 0.131 0.000 1.154 53 F CA -1.103 56.944 58.000 0.079 0.000 0.931 53 F CB 1.658 40.676 39.000 0.030 0.000 1.198 53 F HN 0.569 nan 8.300 nan 0.000 0.444 54 N N -0.719 118.210 118.700 0.383 0.000 2.398 54 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 54 N C -0.380 175.185 175.510 0.093 0.000 1.122 54 N CA 0.121 53.274 53.050 0.172 0.000 0.866 54 N CB 0.095 38.621 38.487 0.065 0.000 0.970 54 N HN 0.377 nan 8.380 nan 0.000 0.462 55 T N 0.577 115.199 114.554 0.113 0.000 3.038 55 T HA 0.476 4.826 4.350 -0.000 0.000 0.344 55 T C -0.675 174.054 174.700 0.049 0.000 1.054 55 T CA -0.773 61.356 62.100 0.049 0.000 1.092 55 T CB 1.012 69.882 68.868 0.003 0.000 1.031 55 T HN 0.146 nan 8.240 nan 0.000 0.482 56 V N 0.307 120.249 119.914 0.047 0.000 3.040 56 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 56 V C -0.209 175.897 176.094 0.021 0.000 1.115 56 V CA -1.065 61.252 62.300 0.028 0.000 0.998 56 V CB 1.705 33.563 31.823 0.057 0.000 1.042 56 V HN 0.422 nan 8.190 nan 0.000 0.433 57 V N 2.893 122.814 119.914 0.012 0.000 2.834 57 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 57 V C 0.964 177.075 176.094 0.028 0.000 1.066 57 V CA 0.620 62.931 62.300 0.018 0.000 1.052 57 V CB 1.520 33.352 31.823 0.015 0.000 1.021 57 V HN 1.315 nan 8.190 nan 0.000 0.480 74 W N 2.090 123.430 121.300 0.067 0.000 2.374 74 W HA 0.103 4.763 4.660 0.000 0.000 0.288 74 W C 1.443 178.017 176.519 0.091 0.000 1.218 74 W CA 0.718 58.117 57.345 0.090 0.000 1.245 74 W CB -1.547 28.018 29.460 0.175 0.000 1.126 74 W HN 0.301 nan 8.180 nan 0.000 0.545 75 L N 0.061 120.915 121.223 -0.616 0.000 2.109 75 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 75 L C 2.778 179.492 176.870 -0.259 0.000 1.086 75 L CA 1.754 56.229 54.840 -0.607 0.000 0.760 75 L CB -1.067 40.631 42.059 -0.602 0.000 0.910 75 L HN -0.102 nan 8.230 nan 0.000 0.437 76 F N 1.201 121.020 119.950 -0.218 0.000 2.113 76 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 76 F C 2.377 178.111 175.800 -0.111 0.000 1.103 76 F CA 1.241 59.157 58.000 -0.140 0.000 1.248 76 F CB -0.458 38.469 39.000 -0.121 0.000 0.999 76 F HN -0.049 nan 8.300 nan 0.000 0.475 77 A N 0.536 122.969 122.820 -0.644 0.000 1.969 77 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 77 A C 2.349 179.809 177.584 -0.206 0.000 1.169 77 A CA 1.517 53.160 52.037 -0.657 0.000 0.635 77 A CB -1.464 17.241 19.000 -0.491 0.000 0.810 77 A HN 0.561 nan 8.150 nan 0.000 0.445 78 A N -0.600 122.128 122.820 -0.153 0.000 2.021 78 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 78 A C 2.243 179.515 177.584 -0.520 0.000 1.163 78 A CA 1.968 53.801 52.037 -0.341 0.000 0.676 78 A CB -0.756 17.574 19.000 -1.117 0.000 0.818 78 A HN 0.676 nan 8.150 nan 0.000 0.453 79 T N -3.295 111.016 114.554 -0.406 0.000 3.037 79 T HA 0.005 4.355 4.350 -0.000 0.000 0.251 79 T C 1.509 176.182 174.700 -0.044 0.000 1.079 79 T CA 0.823 62.853 62.100 -0.117 0.000 1.067 79 T CB -0.420 68.448 68.868 -0.002 0.000 0.948 79 T HN 0.355 nan 8.240 nan 0.000 0.496 80 N N 1.760 120.355 118.700 -0.175 0.000 2.091 80 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 80 N C 2.007 177.516 175.510 -0.002 0.000 1.021 80 N CA 1.897 54.873 53.050 -0.123 0.000 0.862 80 N CB -0.366 37.923 38.487 -0.330 0.000 1.018 80 N HN 0.389 nan 8.380 nan 0.000 0.429 81 Q N 0.225 120.028 119.800 0.005 0.000 2.079 81 Q HA 0.023 4.362 4.340 -0.000 0.000 0.200 81 Q C 1.939 177.987 176.000 0.080 0.000 0.974 81 Q CA 1.385 57.216 55.803 0.048 0.000 0.840 81 Q CB -0.345 28.427 28.738 0.056 0.000 0.898 81 Q HN 0.543 nan 8.270 nan 0.000 0.430 82 L N -0.218 121.069 121.223 0.106 0.000 2.131 82 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 82 L C 2.661 179.629 176.870 0.163 0.000 1.092 82 L CA 1.381 56.299 54.840 0.131 0.000 0.759 82 L CB -0.504 41.666 42.059 0.184 0.000 0.903 82 L HN 0.232 nan 8.230 nan 0.000 0.435 83 R N 0.372 120.987 120.500 0.192 0.000 2.073 83 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 83 R C 2.314 178.773 176.300 0.265 0.000 1.134 83 R CA 1.351 57.635 56.100 0.307 0.000 0.952 83 R CB -0.107 30.324 30.300 0.218 0.000 0.850 83 R HN 0.157 nan 8.270 nan 0.000 0.433 84 L N 1.711 123.030 121.223 0.160 0.000 2.042 84 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 84 L C 1.959 178.876 176.870 0.078 0.000 1.076 84 L CA 1.643 56.554 54.840 0.118 0.000 0.749 84 L CB -1.112 40.996 42.059 0.082 0.000 0.893 84 L HN 0.233 nan 8.230 nan 0.000 0.432 85 N N -0.488 118.247 118.700 0.059 0.000 2.036 85 N HA -0.164 4.576 4.740 -0.000 0.000 0.195 85 N C 1.981 177.475 175.510 -0.026 0.000 1.037 85 N CA 1.536 54.595 53.050 0.015 0.000 0.855 85 N CB -0.697 37.793 38.487 0.006 0.000 1.033 85 N HN 0.165 nan 8.380 nan 0.000 0.423 86 V N 1.745 121.623 119.914 -0.060 0.000 2.295 86 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 86 V C 2.487 178.461 176.094 -0.199 0.000 1.049 86 V CA 1.120 63.285 62.300 -0.226 0.000 1.024 86 V CB -0.598 30.901 31.823 -0.541 0.000 0.648 86 V HN 0.273 nan 8.190 nan 0.000 0.447 87 L N 0.654 121.838 121.223 -0.064 0.000 2.043 87 L HA -0.247 4.092 4.340 -0.000 0.000 0.212 87 L C 2.703 179.583 176.870 0.015 0.000 1.075 87 L CA 2.292 57.149 54.840 0.028 0.000 0.752 87 L CB -0.384 41.759 42.059 0.140 0.000 0.891 87 L HN 0.641 nan 8.230 nan 0.000 0.432 88 S N -1.649 114.060 115.700 0.014 0.000 2.395 88 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 88 S C 1.769 176.369 174.600 -0.001 0.000 1.027 88 S CA 0.822 59.031 58.200 0.015 0.000 0.965 88 S CB -0.176 63.035 63.200 0.018 0.000 0.812 88 S HN 0.330 nan 8.310 nan 0.000 0.482 89 E N 1.557 121.747 120.200 -0.018 0.000 2.204 89 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 89 E C 1.481 178.084 176.600 0.005 0.000 0.990 89 E CA 1.068 57.460 56.400 -0.012 0.000 0.821 89 E CB -0.334 29.356 29.700 -0.017 0.000 0.750 89 E HN 0.696 nan 8.360 nan 0.000 0.477 90 L N -0.502 120.708 121.223 -0.021 0.000 2.766 90 L HA 0.263 4.603 4.340 -0.000 0.000 0.242 90 L C 0.285 177.165 176.870 0.017 0.000 1.136 90 L CA 0.034 54.863 54.840 -0.019 0.000 0.933 90 L CB -0.312 41.663 42.059 -0.140 0.000 1.241 90 L HN 0.086 nan 8.230 nan 0.000 0.522 91 N N 1.353 120.066 118.700 0.023 0.000 2.681 91 N HA -0.182 4.558 4.740 -0.000 0.000 0.259 91 N C -1.139 174.425 175.510 0.089 0.000 1.066 91 N CA 0.347 53.428 53.050 0.053 0.000 0.717 91 N CB -1.002 37.516 38.487 0.051 0.000 0.885 91 N HN 0.179 nan 8.380 nan 0.000 0.547 92 L N 0.253 121.529 121.223 0.089 0.000 2.334 92 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 92 L C 1.645 178.596 176.870 0.135 0.000 1.018 92 L CA -0.713 54.209 54.840 0.136 0.000 0.811 92 L CB 0.964 43.116 42.059 0.154 0.000 1.271 92 L HN 0.101 nan 8.230 nan 0.000 0.443 93 K N 0.444 120.929 120.400 0.142 0.000 2.044 93 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 93 K C -0.036 176.647 176.600 0.138 0.000 1.049 93 K CA 1.464 57.824 56.287 0.120 0.000 0.945 93 K CB 0.338 32.902 32.500 0.106 0.000 0.724 93 K HN 0.661 nan 8.250 nan 0.000 0.440 94 E N -1.669 118.637 120.200 0.176 0.000 2.393 94 E HA 0.388 4.738 4.350 -0.000 0.000 0.273 94 E C -1.565 175.226 176.600 0.318 0.000 0.918 94 E CA -0.925 55.594 56.400 0.197 0.000 0.773 94 E CB 1.963 31.748 29.700 0.141 0.000 1.275 94 E HN 0.000 nan 8.360 nan 0.000 0.451 95 F N 0.906 120.927 119.950 0.119 0.000 2.703 95 F HA 0.376 4.903 4.527 -0.000 0.000 0.308 95 F C -1.896 173.965 175.800 0.103 0.000 1.126 95 F CA -0.381 57.702 58.000 0.138 0.000 0.959 95 F CB 1.849 40.941 39.000 0.155 0.000 1.297 95 F HN 0.453 nan 8.300 nan 0.000 0.441 96 E N 4.543 124.004 120.200 -1.231 0.000 2.321 96 E HA 0.535 4.885 4.350 -0.000 0.000 0.281 96 E C -1.814 174.160 176.600 -1.043 0.000 0.910 96 E CA -0.641 55.264 56.400 -0.825 0.000 0.770 96 E CB 1.874 31.363 29.700 -0.352 0.000 1.225 96 E HN 0.722 nan 8.360 nan 0.000 0.417 97 L N 1.959 122.865 121.223 -0.529 0.000 2.399 97 L HA 0.342 4.682 4.340 -0.000 0.000 0.266 97 L C 0.465 177.241 176.870 -0.157 0.000 1.114 97 L CA -0.479 54.212 54.840 -0.249 0.000 0.804 97 L CB 1.497 43.582 42.059 0.044 0.000 1.146 97 L HN 0.439 nan 8.230 nan 0.000 0.451 98 S N 0.933 116.565 115.700 -0.114 0.000 2.455 98 S HA 0.055 4.525 4.470 -0.000 0.000 0.278 98 S C 0.590 175.262 174.600 0.120 0.000 1.216 98 S CA -0.436 57.765 58.200 0.001 0.000 1.055 98 S CB 1.033 64.274 63.200 0.067 0.000 0.939 98 S HN 0.629 nan 8.310 nan 0.000 0.494 99 Q N 4.436 124.289 119.800 0.088 0.000 2.163 99 Q HA 0.247 4.587 4.340 -0.000 0.000 0.198 99 Q C 2.321 178.437 176.000 0.193 0.000 0.954 99 Q CA 1.563 57.425 55.803 0.099 0.000 0.851 99 Q CB -0.437 28.309 28.738 0.013 0.000 0.928 99 Q HN 0.932 nan 8.270 nan 0.000 0.459 100 A N -0.491 122.453 122.820 0.207 0.000 1.978 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 100 A C 1.854 179.789 177.584 0.585 0.000 1.170 100 A CA 1.456 53.695 52.037 0.337 0.000 0.636 100 A CB -0.867 18.200 19.000 0.112 0.000 0.810 100 A HN 0.543 nan 8.150 nan 0.000 0.448 101 Y N 0.559 121.096 120.300 0.395 0.000 2.097 101 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 101 Y C 1.955 177.931 175.900 0.128 0.000 1.152 101 Y CA 2.121 60.289 58.100 0.114 0.000 1.136 101 Y CB -0.359 38.114 38.460 0.021 0.000 0.975 101 Y HN 0.233 nan 8.280 nan 0.000 0.498 102 L N -1.556 119.811 121.223 0.241 0.000 2.109 102 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 102 L C 2.310 179.279 176.870 0.166 0.000 1.086 102 L CA 1.178 56.114 54.840 0.158 0.000 0.760 102 L CB -0.778 41.402 42.059 0.202 0.000 0.910 102 L HN 0.244 nan 8.230 nan 0.000 0.437 103 F N 0.535 120.536 119.950 0.085 0.000 2.126 103 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 103 F C 2.325 178.190 175.800 0.108 0.000 1.096 103 F CA 1.370 59.435 58.000 0.108 0.000 1.255 103 F CB -0.419 38.661 39.000 0.133 0.000 0.997 103 F HN -0.029 nan 8.300 nan 0.000 0.479 104 F N -0.242 119.691 119.950 -0.028 0.000 2.069 104 F HA -0.279 4.248 4.527 0.000 0.000 0.298 104 F C 2.035 177.646 175.800 -0.316 0.000 1.113 104 F CA 1.935 59.818 58.000 -0.196 0.000 1.214 104 F CB -0.896 37.940 39.000 -0.273 0.000 0.978 104 F HN -0.017 nan 8.300 nan 0.000 0.474 105 Y N 0.181 120.421 120.300 -0.100 0.000 2.373 105 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 105 Y C 2.201 177.956 175.900 -0.241 0.000 1.129 105 Y CA 1.303 59.199 58.100 -0.341 0.000 1.226 105 Y CB -1.177 36.720 38.460 -0.939 0.000 1.000 105 Y HN 0.229 nan 8.280 nan 0.000 0.549 106 D N 0.211 120.599 120.400 -0.020 0.000 2.097 106 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 106 D C 2.163 178.401 176.300 -0.105 0.000 0.984 106 D CA 1.426 55.446 54.000 0.033 0.000 0.826 106 D CB -0.012 40.898 40.800 0.183 0.000 0.973 106 D HN 0.180 nan 8.370 nan 0.000 0.460 107 K N -0.255 119.953 120.400 -0.320 0.000 2.057 107 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 107 K C 2.152 178.559 176.600 -0.322 0.000 1.050 107 K CA 0.544 56.569 56.287 -0.437 0.000 0.935 107 K CB -0.174 31.855 32.500 -0.785 0.000 0.715 107 K HN 0.180 nan 8.250 nan 0.000 0.439 108 L N 1.195 122.233 121.223 -0.308 0.000 2.056 108 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 108 L C 1.888 178.757 176.870 -0.003 0.000 1.078 108 L CA 1.861 56.609 54.840 -0.152 0.000 0.749 108 L CB -0.559 41.430 42.059 -0.117 0.000 0.901 108 L HN 0.294 nan 8.230 nan 0.000 0.433 109 E N 0.475 120.691 120.200 0.027 0.000 2.031 109 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 109 E C 2.096 178.752 176.600 0.094 0.000 0.994 109 E CA 1.149 57.603 56.400 0.090 0.000 0.800 109 E CB -0.148 29.613 29.700 0.101 0.000 0.752 109 E HN 0.514 nan 8.360 nan 0.000 0.447 110 K N 0.670 121.090 120.400 0.033 0.000 2.044 110 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 110 K C 2.197 178.881 176.600 0.139 0.000 1.049 110 K CA 1.456 57.785 56.287 0.069 0.000 0.927 110 K CB -0.231 32.253 32.500 -0.026 0.000 0.713 110 K HN 0.067 nan 8.250 nan 0.000 0.443 111 A N 1.663 124.510 122.820 0.044 0.000 1.908 111 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 111 A C 1.946 179.663 177.584 0.221 0.000 1.181 111 A CA 2.129 54.213 52.037 0.078 0.000 0.627 111 A CB -0.771 18.220 19.000 -0.015 0.000 0.818 111 A HN 0.398 nan 8.150 nan 0.000 0.445 112 N N -1.717 117.095 118.700 0.186 0.000 2.120 112 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 112 N C 1.607 177.245 175.510 0.212 0.000 1.024 112 N CA 1.845 55.009 53.050 0.191 0.000 0.852 112 N CB -0.468 38.115 38.487 0.160 0.000 1.003 112 N HN 0.496 nan 8.380 nan 0.000 0.424 113 Y N -0.043 120.319 120.300 0.102 0.000 2.224 113 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 113 Y C 1.995 177.954 175.900 0.099 0.000 1.146 113 Y CA 1.659 59.808 58.100 0.081 0.000 1.182 113 Y CB -0.767 37.737 38.460 0.072 0.000 0.983 113 Y HN 0.207 nan 8.280 nan 0.000 0.524 114 F N 0.065 120.060 119.950 0.075 0.000 2.126 114 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 114 F C 1.856 177.634 175.800 -0.038 0.000 1.096 114 F CA 1.745 59.744 58.000 -0.002 0.000 1.255 114 F CB -0.661 38.356 39.000 0.029 0.000 0.997 114 F HN 0.031 nan 8.300 nan 0.000 0.479 115 L N 0.100 121.289 121.223 -0.057 0.000 2.042 115 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 115 L C 2.201 178.929 176.870 -0.236 0.000 1.076 115 L CA 2.002 56.748 54.840 -0.156 0.000 0.749 115 L CB -0.940 41.142 42.059 0.039 0.000 0.893 115 L HN 0.197 nan 8.230 nan 0.000 0.432 116 D N -0.937 119.342 120.400 -0.202 0.000 2.117 116 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 116 D C 2.315 178.432 176.300 -0.306 0.000 0.982 116 D CA 0.876 54.739 54.000 -0.228 0.000 0.828 116 D CB 0.179 40.844 40.800 -0.226 0.000 0.967 116 D HN 0.162 nan 8.370 nan 0.000 0.464 117 Q N -0.099 119.451 119.800 -0.416 0.000 2.135 117 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 117 Q C 2.229 178.047 176.000 -0.303 0.000 0.981 117 Q CA 0.709 56.294 55.803 -0.364 0.000 0.856 117 Q CB -0.125 28.413 28.738 -0.335 0.000 0.902 117 Q HN 0.470 nan 8.270 nan 0.000 0.425 118 I N 0.008 120.326 120.570 -0.419 0.000 2.315 118 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 118 I C 2.386 178.381 176.117 -0.204 0.000 1.117 118 I CA 0.767 61.858 61.300 -0.349 0.000 1.404 118 I CB -1.026 36.683 38.000 -0.486 0.000 1.071 118 I HN -0.027 nan 8.210 nan 0.000 0.419 119 V N 1.261 121.061 119.914 -0.190 0.000 2.307 119 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 119 V C 2.543 178.574 176.094 -0.107 0.000 1.045 119 V CA 1.933 64.158 62.300 -0.125 0.000 1.024 119 V CB -0.883 30.874 31.823 -0.111 0.000 0.651 119 V HN 0.551 nan 8.190 nan 0.000 0.449 120 S N 0.598 116.224 115.700 -0.124 0.000 2.547 120 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 120 S C 1.535 176.087 174.600 -0.079 0.000 0.980 120 S CA 1.010 59.152 58.200 -0.098 0.000 0.941 120 S CB -0.295 62.837 63.200 -0.113 0.000 0.763 120 S HN 0.721 nan 8.310 nan 0.000 0.532 121 S N -0.681 114.970 115.700 -0.082 0.000 2.730 121 S HA 0.652 5.122 4.470 -0.000 0.000 0.244 121 S C 1.449 176.024 174.600 -0.042 0.000 1.022 121 S CA 0.016 58.185 58.200 -0.052 0.000 1.014 121 S CB 0.269 63.445 63.200 -0.040 0.000 0.963 121 S HN 0.548 nan 8.310 nan 0.000 0.540 122 A N 3.218 126.007 122.820 -0.053 0.000 2.032 122 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 122 A C 1.987 179.556 177.584 -0.024 0.000 1.165 122 A CA 1.793 53.806 52.037 -0.041 0.000 0.645 122 A CB -0.707 18.267 19.000 -0.044 0.000 0.807 122 A HN 0.765 nan 8.150 nan 0.000 0.453 123 D N 0.022 120.409 120.400 -0.023 0.000 2.178 123 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 123 D C 0.832 177.129 176.300 -0.006 0.000 0.974 123 D CA 0.623 54.614 54.000 -0.014 0.000 0.841 123 D CB -0.589 40.202 40.800 -0.015 0.000 0.953 123 D HN 0.611 nan 8.370 nan 0.000 0.478 124 Q N 0.941 120.739 119.800 -0.003 0.000 2.368 124 Q HA 0.142 4.482 4.340 -0.000 0.000 0.237 124 Q C -0.164 175.842 176.000 0.009 0.000 0.987 124 Q CA -0.539 55.268 55.803 0.008 0.000 0.896 124 Q CB 0.894 29.644 28.738 0.019 0.000 1.241 124 Q HN 0.177 nan 8.270 nan 0.000 0.485 125 D N 1.072 121.479 120.400 0.013 0.000 2.400 125 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 125 D C 1.028 177.338 176.300 0.017 0.000 1.157 125 D CA 0.012 54.019 54.000 0.012 0.000 0.889 125 D CB 0.871 41.677 40.800 0.011 0.000 1.199 125 D HN 0.446 nan 8.370 nan 0.000 0.436 126 I N 1.342 121.921 120.570 0.015 0.000 2.286 126 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 126 I C 1.400 177.531 176.117 0.024 0.000 1.115 126 I CA 1.528 62.841 61.300 0.021 0.000 1.392 126 I CB -0.287 37.724 38.000 0.019 0.000 1.065 126 I HN 0.328 nan 8.210 nan 0.000 0.418 127 D N 0.079 120.489 120.400 0.017 0.000 2.336 127 D HA -0.008 4.632 4.640 -0.000 0.000 0.229 127 D C 0.936 177.245 176.300 0.014 0.000 1.061 127 D CA 0.492 54.500 54.000 0.013 0.000 0.875 127 D CB -0.788 40.015 40.800 0.006 0.000 0.904 127 D HN 0.469 nan 8.370 nan 0.000 0.525 128 S N 0.027 115.742 115.700 0.025 0.000 2.589 128 S HA 0.088 4.558 4.470 -0.000 0.000 0.265 128 S C 1.217 175.841 174.600 0.039 0.000 1.342 128 S CA -0.713 57.507 58.200 0.032 0.000 1.005 128 S CB 2.306 65.533 63.200 0.046 0.000 0.909 128 S HN 0.116 nan 8.310 nan 0.000 0.555 129 R N -0.420 120.099 120.500 0.031 0.000 2.081 129 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 129 R C 2.168 178.539 176.300 0.118 0.000 1.131 129 R CA 1.408 57.496 56.100 -0.020 0.000 0.960 129 R CB -0.544 29.689 30.300 -0.112 0.000 0.856 129 R HN 0.709 nan 8.270 nan 0.000 0.436 130 L N 0.349 121.723 121.223 0.251 0.000 2.056 130 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 130 L C 1.990 179.026 176.870 0.277 0.000 1.078 130 L CA 1.491 56.549 54.840 0.363 0.000 0.749 130 L CB -0.311 41.900 42.059 0.253 0.000 0.901 130 L HN -0.013 nan 8.230 nan 0.000 0.433 131 V N -0.479 119.532 119.914 0.162 0.000 2.307 131 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 131 V C 2.677 178.849 176.094 0.130 0.000 1.045 131 V CA 1.539 63.909 62.300 0.117 0.000 1.024 131 V CB -0.724 31.138 31.823 0.064 0.000 0.651 131 V HN 0.481 nan 8.190 nan 0.000 0.449 132 Q N -0.840 119.026 119.800 0.111 0.000 2.124 132 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 132 Q C 2.106 178.168 176.000 0.103 0.000 0.977 132 Q CA 2.001 57.853 55.803 0.082 0.000 0.850 132 Q CB -0.555 28.209 28.738 0.044 0.000 0.901 132 Q HN 0.806 nan 8.270 nan 0.000 0.429 133 Y N 0.939 121.279 120.300 0.066 0.000 2.224 133 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 133 Y C 2.032 178.018 175.900 0.144 0.000 1.146 133 Y CA 1.127 59.288 58.100 0.103 0.000 1.182 133 Y CB -0.246 38.339 38.460 0.209 0.000 0.983 133 Y HN 0.012 nan 8.280 nan 0.000 0.524 134 L N -0.479 120.855 121.223 0.185 0.000 2.083 134 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 134 L C 2.196 179.186 176.870 0.200 0.000 1.083 134 L CA 1.202 56.159 54.840 0.195 0.000 0.752 134 L CB -0.539 41.663 42.059 0.239 0.000 0.899 134 L HN 0.278 nan 8.230 nan 0.000 0.433 135 L N -0.888 120.423 121.223 0.147 0.000 2.376 135 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 135 L C 2.753 179.580 176.870 -0.073 0.000 1.133 135 L CA 0.447 55.338 54.840 0.085 0.000 0.816 135 L CB -0.753 41.357 42.059 0.086 0.000 0.933 135 L HN 0.186 nan 8.230 nan 0.000 0.449 136 A N 0.785 123.526 122.820 -0.132 0.000 1.841 136 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 136 A C 1.577 179.042 177.584 -0.198 0.000 1.199 136 A CA 1.817 53.749 52.037 -0.175 0.000 0.621 136 A CB -0.448 18.406 19.000 -0.244 0.000 0.835 136 A HN 0.360 nan 8.150 nan 0.000 0.445 137 A N -1.485 121.185 122.820 -0.250 0.000 3.410 137 A HA 0.542 4.862 4.320 -0.000 0.000 0.276 137 A C -1.282 176.162 177.584 -0.235 0.000 0.995 137 A CA -0.406 51.498 52.037 -0.222 0.000 0.934 137 A CB 0.289 19.184 19.000 -0.174 0.000 1.191 137 A HN 0.279 nan 8.150 nan 0.000 0.511 138 P HA -0.171 nan 4.420 nan 0.000 0.217 138 P C 0.899 178.044 177.300 -0.260 0.000 1.151 138 P CA 2.235 65.119 63.100 -0.360 0.000 0.849 138 P CB -0.100 31.037 31.700 -0.938 0.000 0.787 139 T N -2.890 111.491 114.554 -0.288 0.000 3.374 139 T HA 0.253 4.603 4.350 -0.000 0.000 0.267 139 T C 0.300 174.869 174.700 -0.219 0.000 0.996 139 T CA -0.809 61.133 62.100 -0.263 0.000 0.977 139 T CB -0.655 67.995 68.868 -0.363 0.000 1.149 139 T HN 0.262 nan 8.240 nan 0.000 0.517 140 E N 0.568 120.676 120.200 -0.153 0.000 2.408 140 E HA 0.133 4.483 4.350 -0.000 0.000 0.259 140 E C -0.314 176.261 176.600 -0.042 0.000 1.110 140 E CA -0.684 55.658 56.400 -0.095 0.000 0.929 140 E CB 0.653 30.306 29.700 -0.078 0.000 0.971 140 E HN 0.034 nan 8.360 nan 0.000 0.438 141 D N 1.536 121.968 120.400 0.054 0.000 2.348 141 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 141 D C 0.944 177.378 176.300 0.224 0.000 0.970 141 D CA 0.690 54.830 54.000 0.234 0.000 0.889 141 D CB -0.394 40.622 40.800 0.360 0.000 0.912 141 D HN 0.566 nan 8.370 nan 0.000 0.524 142 G N -0.504 108.284 108.800 -0.020 0.000 2.716 142 G HA2 0.437 4.397 3.960 -0.000 0.000 0.251 142 G HA3 0.437 4.397 3.960 -0.000 0.000 0.251 142 G C 0.391 174.796 174.900 -0.825 0.000 1.224 142 G CA 0.284 45.203 45.100 -0.302 0.000 0.891 142 G HN 0.316 nan 8.290 nan 0.000 0.561 143 G N -1.484 106.510 108.800 -1.344 0.000 2.506 143 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 143 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 143 G C -1.533 172.875 174.900 -0.820 0.000 1.425 143 G CA -0.435 43.667 45.100 -1.662 0.000 0.788 143 G HN 0.646 nan 8.290 nan 0.000 0.490 144 Q N -1.396 118.168 119.800 -0.393 0.000 2.552 144 Q HA 0.397 4.737 4.340 -0.000 0.000 0.289 144 Q C 0.197 176.340 176.000 0.239 0.000 1.097 144 Q CA -0.926 54.906 55.803 0.049 0.000 0.812 144 Q CB 2.088 30.847 28.738 0.035 0.000 1.460 144 Q HN 0.613 nan 8.270 nan 0.000 0.452 145 Y N 0.974 121.336 120.300 0.103 0.000 2.200 145 Y HA -0.251 4.299 4.550 -0.000 0.000 0.290 145 Y C 2.255 178.234 175.900 0.131 0.000 1.137 145 Y CA 2.539 60.645 58.100 0.011 0.000 1.163 145 Y CB 0.196 38.455 38.460 -0.335 0.000 0.988 145 Y HN 0.691 nan 8.280 nan 0.000 0.518 146 S N -0.487 115.302 115.700 0.149 0.000 2.399 146 S HA -0.268 4.202 4.470 -0.000 0.000 0.231 146 S C 1.936 176.550 174.600 0.024 0.000 1.022 146 S CA 1.593 59.832 58.200 0.064 0.000 0.983 146 S CB -0.672 62.534 63.200 0.010 0.000 0.803 146 S HN 0.538 nan 8.310 nan 0.000 0.480 147 M N 0.192 119.831 119.600 0.065 0.000 2.229 147 M HA 0.103 4.583 4.480 -0.000 0.000 0.264 147 M C 1.978 178.418 176.300 0.233 0.000 1.063 147 M CA 1.427 56.786 55.300 0.099 0.000 1.114 147 M CB -0.441 32.188 32.600 0.049 0.000 1.387 147 M HN 0.432 nan 8.290 nan 0.000 0.420 148 F N 1.266 121.298 119.950 0.136 0.000 2.113 148 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 148 F C 1.747 177.489 175.800 -0.097 0.000 1.103 148 F CA 1.569 59.581 58.000 0.019 0.000 1.248 148 F CB -0.365 38.491 39.000 -0.240 0.000 0.999 148 F HN -0.040 nan 8.300 nan 0.000 0.475 149 L N 0.259 121.276 121.223 -0.343 0.000 2.083 149 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 149 L C 2.218 178.950 176.870 -0.230 0.000 1.083 149 L CA 1.254 55.877 54.840 -0.362 0.000 0.752 149 L CB -0.953 41.020 42.059 -0.144 0.000 0.899 149 L HN 0.172 nan 8.230 nan 0.000 0.433 150 N N 0.243 118.870 118.700 -0.121 0.000 2.149 150 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 150 N C 1.913 177.385 175.510 -0.063 0.000 1.019 150 N CA 1.214 54.215 53.050 -0.081 0.000 0.857 150 N CB -0.253 38.205 38.487 -0.049 0.000 0.997 150 N HN 0.314 nan 8.380 nan 0.000 0.426 151 L N -0.050 121.149 121.223 -0.039 0.000 2.044 151 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 151 L C 2.106 178.991 176.870 0.024 0.000 1.075 151 L CA 0.612 55.504 54.840 0.087 0.000 0.747 151 L CB -0.335 41.795 42.059 0.118 0.000 0.903 151 L HN -0.044 nan 8.230 nan 0.000 0.435 152 V N -0.182 119.601 119.914 -0.219 0.000 2.427 152 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 152 V C 2.377 178.401 176.094 -0.117 0.000 1.051 152 V CA 1.563 63.745 62.300 -0.197 0.000 1.048 152 V CB -0.599 30.944 31.823 -0.467 0.000 0.666 152 V HN 0.404 nan 8.190 nan 0.000 0.456 153 K N 0.173 120.483 120.400 -0.149 0.000 2.148 153 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 153 K C 2.246 178.753 176.600 -0.156 0.000 1.050 153 K CA 1.401 57.614 56.287 -0.124 0.000 0.942 153 K CB -0.088 32.342 32.500 -0.117 0.000 0.724 153 K HN 0.398 nan 8.250 nan 0.000 0.446 154 K N -0.360 119.898 120.400 -0.237 0.000 2.202 154 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 154 K C 1.149 177.370 176.600 -0.632 0.000 1.051 154 K CA 0.834 56.832 56.287 -0.481 0.000 0.977 154 K CB 0.268 32.343 32.500 -0.709 0.000 0.792 154 K HN 0.056 nan 8.250 nan 0.000 0.469 155 Y N -0.300 119.936 120.300 -0.106 0.000 2.462 155 Y HA 0.290 4.840 4.550 -0.000 0.000 0.253 155 Y C 1.094 177.114 175.900 0.200 0.000 1.095 155 Y CA 0.267 58.334 58.100 -0.056 0.000 1.283 155 Y CB 0.902 39.209 38.460 -0.255 0.000 1.138 155 Y HN 0.288 nan 8.280 nan 0.000 0.522 156 G N 0.999 109.958 108.800 0.266 0.000 2.593 156 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 156 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 156 G C -1.051 174.063 174.900 0.357 0.000 1.312 156 G CA -0.351 44.906 45.100 0.261 0.000 0.896 156 G HN 0.140 nan 8.290 nan 0.000 0.574 157 L N -0.472 120.903 121.223 0.254 0.000 2.393 157 L HA 0.872 5.212 4.340 -0.000 0.000 0.260 157 L C -0.082 176.726 176.870 -0.103 0.000 1.002 157 L CA -0.948 53.985 54.840 0.154 0.000 0.818 157 L CB 2.345 44.591 42.059 0.312 0.000 1.369 157 L HN 0.814 nan 8.230 nan 0.000 0.412 158 I N 1.417 121.726 120.570 -0.436 0.000 2.894 158 I HA 0.506 4.676 4.170 -0.000 0.000 0.302 158 I C -2.595 173.098 176.117 -0.706 0.000 1.188 158 I CA -2.175 58.621 61.300 -0.839 0.000 1.014 158 I CB 3.702 41.046 38.000 -1.092 0.000 1.242 158 I HN 0.315 nan 8.210 nan 0.000 0.430 159 P HA 0.136 nan 4.420 nan 0.000 0.271 159 P C -0.254 176.699 177.300 -0.578 0.000 1.218 159 P CA -0.164 62.456 63.100 -0.800 0.000 0.780 159 P CB 0.671 31.489 31.700 -1.470 0.000 0.901 160 K N 2.421 122.550 120.400 -0.451 0.000 2.103 160 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 160 K C 0.909 177.393 176.600 -0.194 0.000 1.048 160 K CA 1.617 57.744 56.287 -0.266 0.000 0.930 160 K CB -0.296 32.059 32.500 -0.243 0.000 0.716 160 K HN 0.375 nan 8.250 nan 0.000 0.444 161 D N 0.856 121.151 120.400 -0.176 0.000 2.190 161 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 161 D C 1.683 177.947 176.300 -0.059 0.000 0.992 161 D CA 1.128 55.108 54.000 -0.033 0.000 0.854 161 D CB 0.018 40.931 40.800 0.188 0.000 0.936 161 D HN 0.355 nan 8.370 nan 0.000 0.462 162 L N -1.663 119.452 121.223 -0.180 0.000 2.509 162 L HA 0.038 4.378 4.340 -0.000 0.000 0.222 162 L C 0.090 176.960 176.870 -0.001 0.000 1.123 162 L CA 0.140 54.895 54.840 -0.142 0.000 0.856 162 L CB 0.249 42.096 42.059 -0.352 0.000 0.985 162 L HN -0.042 nan 8.230 nan 0.000 0.456 163 Y N 0.588 120.776 120.300 -0.187 0.000 2.412 163 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 163 Y C 0.261 176.106 175.900 -0.091 0.000 1.151 163 Y CA -1.042 56.987 58.100 -0.118 0.000 1.355 163 Y CB 0.391 38.793 38.460 -0.098 0.000 1.120 163 Y HN -0.071 nan 8.280 nan 0.000 0.529 164 G N 1.192 109.855 108.800 -0.229 0.000 2.525 164 G HA2 0.230 4.190 3.960 -0.000 0.000 0.287 164 G HA3 0.230 4.190 3.960 -0.000 0.000 0.287 164 G C -0.456 174.282 174.900 -0.270 0.000 1.350 164 G CA -0.570 44.409 45.100 -0.202 0.000 1.039 164 G HN 0.453 nan 8.290 nan 0.000 0.513 165 D N 0.429 120.723 120.400 -0.176 0.000 2.881 165 D HA 0.146 4.785 4.640 -0.000 0.000 0.240 165 D C 1.996 178.214 176.300 -0.136 0.000 1.249 165 D CA -0.085 53.818 54.000 -0.161 0.000 0.839 165 D CB 0.484 41.207 40.800 -0.128 0.000 1.042 165 D HN 0.177 nan 8.370 nan 0.000 0.475 166 L N 0.055 121.186 121.223 -0.153 0.000 2.017 166 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 166 L C -0.960 175.864 176.870 -0.077 0.000 1.073 166 L CA 0.680 55.456 54.840 -0.106 0.000 0.745 166 L CB -1.555 40.437 42.059 -0.112 0.000 0.894 166 L HN 0.037 nan 8.230 nan 0.000 0.432 167 P HA -0.126 nan 4.420 nan 0.000 0.266 167 P C 0.097 177.400 177.300 0.005 0.000 1.195 167 P CA 0.292 63.364 63.100 -0.046 0.000 0.768 167 P CB 0.304 31.955 31.700 -0.082 0.000 0.838 168 Y N 2.745 123.013 120.300 -0.053 0.000 2.053 168 Y HA -0.301 4.249 4.550 -0.000 0.000 0.277 168 Y C 2.120 178.025 175.900 0.009 0.000 1.159 168 Y CA 2.407 60.495 58.100 -0.020 0.000 1.125 168 Y CB -0.939 37.520 38.460 -0.003 0.000 0.969 168 Y HN 0.272 nan 8.280 nan 0.000 0.492 169 S N -0.407 115.186 115.700 -0.180 0.000 2.465 169 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 169 S C 1.892 176.469 174.600 -0.039 0.000 1.000 169 S CA 1.466 59.550 58.200 -0.193 0.000 0.964 169 S CB -0.894 62.260 63.200 -0.076 0.000 0.763 169 S HN 0.818 nan 8.310 nan 0.000 0.512 170 T N -0.376 114.132 114.554 -0.076 0.000 3.035 170 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 170 T C 1.706 176.262 174.700 -0.240 0.000 1.109 170 T CA 1.529 63.555 62.100 -0.123 0.000 1.119 170 T CB -0.446 68.350 68.868 -0.120 0.000 0.900 170 T HN 0.543 nan 8.240 nan 0.000 0.503 171 T N -2.048 112.369 114.554 -0.228 0.000 2.969 171 T HA 0.618 4.968 4.350 -0.000 0.000 0.250 171 T C 0.891 175.455 174.700 -0.227 0.000 1.021 171 T CA 0.114 62.089 62.100 -0.208 0.000 1.003 171 T CB 0.218 68.992 68.868 -0.157 0.000 1.040 171 T HN 0.470 nan 8.240 nan 0.000 0.492 172 A N 1.770 124.369 122.820 -0.369 0.000 3.159 172 A HA 0.646 4.965 4.320 -0.000 0.000 0.330 172 A C 1.221 178.646 177.584 -0.266 0.000 1.032 172 A CA -0.094 51.731 52.037 -0.353 0.000 0.841 172 A CB 0.177 18.858 19.000 -0.532 0.000 1.093 172 A HN 0.387 nan 8.150 nan 0.000 0.478 173 S N 0.353 116.026 115.700 -0.045 0.000 2.489 173 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 173 S C 1.811 176.463 174.600 0.088 0.000 0.995 173 S CA 0.787 59.082 58.200 0.159 0.000 0.934 173 S CB -0.372 63.017 63.200 0.315 0.000 0.771 173 S HN 0.718 nan 8.310 nan 0.000 0.522 174 R N 1.725 122.241 120.500 0.026 0.000 2.113 174 R HA -0.179 4.161 4.340 -0.000 0.000 0.244 174 R C 2.312 178.618 176.300 0.010 0.000 1.142 174 R CA 1.676 57.779 56.100 0.006 0.000 0.953 174 R CB -0.234 30.070 30.300 0.007 0.000 0.860 174 R HN 0.213 nan 8.270 nan 0.000 0.438 175 K N 0.148 120.586 120.400 0.063 0.000 2.002 175 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 175 K C 1.770 178.389 176.600 0.031 0.000 1.048 175 K CA 1.638 57.972 56.287 0.079 0.000 0.930 175 K CB -0.843 31.767 32.500 0.184 0.000 0.714 175 K HN 0.333 nan 8.250 nan 0.000 0.438 176 W N 3.093 124.232 121.300 -0.269 0.000 2.317 176 W HA -0.205 4.455 4.660 0.000 0.000 0.318 176 W C 1.726 178.014 176.519 -0.385 0.000 1.227 176 W CA 1.691 58.678 57.345 -0.596 0.000 1.269 176 W CB -1.048 27.991 29.460 -0.702 0.000 1.155 176 W HN 0.186 nan 8.180 nan 0.000 0.484 177 N N 0.063 118.570 118.700 -0.321 0.000 2.094 177 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 177 N C 2.017 177.348 175.510 -0.297 0.000 1.023 177 N CA 2.112 54.904 53.050 -0.431 0.000 0.857 177 N CB -1.063 37.252 38.487 -0.287 0.000 1.013 177 N HN 0.291 nan 8.380 nan 0.000 0.426 178 S N 0.689 116.282 115.700 -0.180 0.000 2.368 178 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 178 S C 2.094 176.614 174.600 -0.134 0.000 1.030 178 S CA 0.663 58.782 58.200 -0.135 0.000 0.999 178 S CB -0.168 62.989 63.200 -0.072 0.000 0.844 178 S HN 0.252 nan 8.310 nan 0.000 0.459 179 L N 0.609 121.765 121.223 -0.112 0.000 2.093 179 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 179 L C 2.494 179.287 176.870 -0.127 0.000 1.085 179 L CA 0.649 55.446 54.840 -0.072 0.000 0.755 179 L CB -0.508 41.560 42.059 0.014 0.000 0.904 179 L HN 0.343 nan 8.230 nan 0.000 0.435 180 L N -0.455 120.642 121.223 -0.211 0.000 2.027 180 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 180 L C 2.463 179.160 176.870 -0.289 0.000 1.074 180 L CA 2.063 56.747 54.840 -0.260 0.000 0.745 180 L CB -0.872 40.938 42.059 -0.415 0.000 0.898 180 L HN 0.111 nan 8.230 nan 0.000 0.433 181 T N -1.044 113.330 114.554 -0.300 0.000 2.720 181 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 181 T C 1.735 176.278 174.700 -0.261 0.000 1.037 181 T CA 1.890 63.801 62.100 -0.315 0.000 1.144 181 T CB -0.415 68.285 68.868 -0.279 0.000 0.864 181 T HN 0.428 nan 8.240 nan 0.000 0.444 182 T N 1.757 116.190 114.554 -0.202 0.000 2.759 182 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 182 T C 2.088 176.662 174.700 -0.210 0.000 1.042 182 T CA 0.922 62.925 62.100 -0.162 0.000 1.140 182 T CB -0.081 68.720 68.868 -0.113 0.000 0.864 182 T HN 0.179 nan 8.240 nan 0.000 0.455 183 K N 0.887 121.114 120.400 -0.288 0.000 2.062 183 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 183 K C 2.228 178.425 176.600 -0.671 0.000 1.051 183 K CA 0.772 56.757 56.287 -0.503 0.000 0.941 183 K CB -0.562 31.627 32.500 -0.518 0.000 0.719 183 K HN 0.368 nan 8.250 nan 0.000 0.440 184 L N 0.295 121.259 121.223 -0.431 0.000 2.191 184 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 184 L C 2.392 179.270 176.870 0.013 0.000 1.103 184 L CA 1.023 55.733 54.840 -0.216 0.000 0.769 184 L CB -0.239 41.566 42.059 -0.423 0.000 0.908 184 L HN 0.119 nan 8.230 nan 0.000 0.438 185 R N -0.342 120.103 120.500 -0.091 0.000 2.119 185 R HA -0.138 4.202 4.340 -0.000 0.000 0.222 185 R C 2.170 178.502 176.300 0.053 0.000 1.088 185 R CA 0.904 57.019 56.100 0.025 0.000 0.984 185 R CB -0.086 30.191 30.300 -0.038 0.000 0.884 185 R HN 0.398 nan 8.270 nan 0.000 0.447 186 E N 0.371 120.556 120.200 -0.025 0.000 2.046 186 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 186 E C 1.336 178.071 176.600 0.225 0.000 0.982 186 E CA 0.930 57.356 56.400 0.043 0.000 0.800 186 E CB 0.065 29.743 29.700 -0.038 0.000 0.756 186 E HN 0.140 nan 8.360 nan 0.000 0.449 187 F N 1.165 121.166 119.950 0.085 0.000 2.216 187 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 187 F C 2.487 178.335 175.800 0.080 0.000 1.085 187 F CA 0.836 58.889 58.000 0.087 0.000 1.326 187 F CB -1.340 37.730 39.000 0.116 0.000 1.027 187 F HN 0.124 nan 8.300 nan 0.000 0.497 188 A N -0.236 122.771 122.820 0.311 0.000 1.902 188 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 188 A C 2.277 179.922 177.584 0.101 0.000 1.181 188 A CA 1.820 53.957 52.037 0.166 0.000 0.623 188 A CB -0.830 18.294 19.000 0.207 0.000 0.818 188 A HN 0.435 nan 8.150 nan 0.000 0.443 189 E N -0.785 119.484 120.200 0.115 0.000 2.046 189 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 189 E C 1.934 178.576 176.600 0.070 0.000 0.982 189 E CA 1.523 57.969 56.400 0.076 0.000 0.800 189 E CB -0.201 29.542 29.700 0.072 0.000 0.756 189 E HN 0.506 nan 8.360 nan 0.000 0.449 190 T N 1.687 116.303 114.554 0.103 0.000 2.699 190 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 190 T C 1.854 176.574 174.700 0.033 0.000 1.036 190 T CA 1.255 63.400 62.100 0.074 0.000 1.147 190 T CB -0.156 68.774 68.868 0.103 0.000 0.862 190 T HN 0.148 nan 8.240 nan 0.000 0.446 191 L N 0.136 121.378 121.223 0.031 0.000 2.007 191 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 191 L C 2.937 179.800 176.870 -0.012 0.000 1.073 191 L CA 1.399 56.234 54.840 -0.007 0.000 0.744 191 L CB -0.451 41.594 42.059 -0.024 0.000 0.898 191 L HN 0.130 nan 8.230 nan 0.000 0.435 192 R N -0.572 119.923 120.500 -0.007 0.000 2.113 192 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 192 R C 2.241 178.539 176.300 -0.003 0.000 1.142 192 R CA 2.102 58.196 56.100 -0.010 0.000 0.953 192 R CB -0.880 29.417 30.300 -0.004 0.000 0.860 192 R HN 0.371 nan 8.270 nan 0.000 0.438 193 T N 0.818 115.377 114.554 0.007 0.000 2.652 193 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 193 T C 1.914 176.615 174.700 0.001 0.000 1.039 193 T CA 1.639 63.743 62.100 0.008 0.000 1.153 193 T CB -0.315 68.563 68.868 0.016 0.000 0.863 193 T HN 0.442 nan 8.240 nan 0.000 0.428 194 A N 0.598 123.417 122.820 -0.002 0.000 2.067 194 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 194 A C 2.140 179.716 177.584 -0.013 0.000 1.158 194 A CA 0.914 52.946 52.037 -0.009 0.000 0.661 194 A CB -0.660 18.331 19.000 -0.014 0.000 0.801 194 A HN 0.506 nan 8.150 nan 0.000 0.452 195 L N -1.621 119.593 121.223 -0.015 0.000 2.492 195 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 195 L C 2.088 178.950 176.870 -0.014 0.000 1.132 195 L CA 0.509 55.338 54.840 -0.019 0.000 0.850 195 L CB -0.074 41.969 42.059 -0.026 0.000 0.966 195 L HN 0.173 nan 8.230 nan 0.000 0.454 196 K N 0.489 120.883 120.400 -0.010 0.000 2.148 196 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 196 K C 1.857 178.453 176.600 -0.007 0.000 1.050 196 K CA 1.246 57.529 56.287 -0.007 0.000 0.942 196 K CB 0.101 32.599 32.500 -0.003 0.000 0.724 196 K HN 0.504 nan 8.250 nan 0.000 0.446 197 E N -0.878 119.317 120.200 -0.007 0.000 2.256 197 E HA 0.105 4.454 4.350 -0.000 0.000 0.198 197 E C 0.304 176.899 176.600 -0.009 0.000 0.908 197 E CA -0.143 56.253 56.400 -0.007 0.000 0.915 197 E CB 0.169 29.866 29.700 -0.005 0.000 0.890 197 E HN -0.119 nan 8.360 nan 0.000 0.484 198 R N 1.481 121.974 120.500 -0.011 0.000 2.596 198 R HA 0.415 4.755 4.340 -0.000 0.000 0.267 198 R C 0.036 176.326 176.300 -0.016 0.000 1.026 198 R CA -0.541 55.551 56.100 -0.013 0.000 1.087 198 R CB 1.332 31.623 30.300 -0.015 0.000 1.132 198 R HN 0.063 nan 8.270 nan 0.000 0.531 199 S N -0.262 115.428 115.700 -0.017 0.000 2.652 199 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 199 S C 1.292 175.879 174.600 -0.023 0.000 1.243 199 S CA 0.082 58.270 58.200 -0.019 0.000 0.999 199 S CB 1.307 64.497 63.200 -0.017 0.000 0.973 199 S HN 0.586 nan 8.310 nan 0.000 0.544 200 A N 2.307 125.111 122.820 -0.027 0.000 1.865 200 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 200 A C 1.461 179.027 177.584 -0.029 0.000 1.191 200 A CA 2.239 54.257 52.037 -0.032 0.000 0.623 200 A CB -1.465 17.513 19.000 -0.036 0.000 0.826 200 A HN 0.988 nan 8.150 nan 0.000 0.444 201 D N -0.059 120.326 120.400 -0.025 0.000 2.378 201 D HA 0.029 4.669 4.640 -0.000 0.000 0.227 201 D C 0.362 176.651 176.300 -0.020 0.000 1.012 201 D CA 0.517 54.504 54.000 -0.022 0.000 0.905 201 D CB -0.573 40.215 40.800 -0.020 0.000 0.895 201 D HN 0.474 nan 8.370 nan 0.000 0.532 202 D N -0.181 120.207 120.400 -0.020 0.000 2.455 202 D HA 0.011 4.650 4.640 -0.000 0.000 0.241 202 D C 1.408 177.697 176.300 -0.018 0.000 1.138 202 D CA 0.152 54.141 54.000 -0.018 0.000 0.877 202 D CB 1.226 42.016 40.800 -0.017 0.000 1.187 202 D HN -0.077 nan 8.370 nan 0.000 0.451 203 S N 3.164 118.855 115.700 -0.016 0.000 2.393 203 S HA -0.280 4.190 4.470 -0.000 0.000 0.235 203 S C 2.046 176.635 174.600 -0.018 0.000 1.061 203 S CA 1.822 60.013 58.200 -0.016 0.000 1.129 203 S CB -0.472 62.720 63.200 -0.012 0.000 1.011 203 S HN 0.618 nan 8.310 nan 0.000 0.436 204 I N 1.463 122.022 120.570 -0.018 0.000 2.151 204 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 204 I C 2.281 178.381 176.117 -0.028 0.000 1.080 204 I CA 1.275 62.562 61.300 -0.021 0.000 1.339 204 I CB -0.523 37.467 38.000 -0.018 0.000 1.039 204 I HN 0.363 nan 8.210 nan 0.000 0.409 205 I N 0.404 120.957 120.570 -0.029 0.000 2.179 205 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 205 I C 2.702 178.795 176.117 -0.040 0.000 1.088 205 I CA 1.510 62.789 61.300 -0.036 0.000 1.357 205 I CB -1.254 36.726 38.000 -0.034 0.000 1.051 205 I HN 0.090 nan 8.210 nan 0.000 0.409 206 V N 0.772 120.667 119.914 -0.032 0.000 2.332 206 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 206 V C 2.580 178.655 176.094 -0.032 0.000 1.055 206 V CA 2.340 64.622 62.300 -0.030 0.000 1.038 206 V CB -1.281 30.528 31.823 -0.023 0.000 0.651 206 V HN 0.443 nan 8.190 nan 0.000 0.450 207 T N 0.181 114.716 114.554 -0.031 0.000 2.701 207 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 207 T C 1.912 176.582 174.700 -0.049 0.000 1.040 207 T CA 1.580 63.660 62.100 -0.032 0.000 1.147 207 T CB -0.364 68.489 68.868 -0.026 0.000 0.865 207 T HN 0.240 nan 8.240 nan 0.000 0.426 208 L N 1.483 122.670 121.223 -0.060 0.000 2.043 208 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 208 L C 2.442 179.236 176.870 -0.127 0.000 1.075 208 L CA 1.742 56.526 54.840 -0.094 0.000 0.752 208 L CB -0.550 41.459 42.059 -0.083 0.000 0.891 208 L HN 0.153 nan 8.230 nan 0.000 0.432 209 R N -0.932 119.512 120.500 -0.093 0.000 2.115 209 R HA -0.179 4.161 4.340 -0.000 0.000 0.230 209 R C 2.168 178.427 176.300 -0.068 0.000 1.111 209 R CA 1.378 57.427 56.100 -0.086 0.000 0.976 209 R CB -0.303 29.965 30.300 -0.053 0.000 0.870 209 R HN 0.532 nan 8.270 nan 0.000 0.445 210 E N 1.149 121.319 120.200 -0.050 0.000 2.107 210 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 210 E C 1.785 178.368 176.600 -0.028 0.000 0.982 210 E CA 0.931 57.316 56.400 -0.025 0.000 0.809 210 E CB 0.206 29.896 29.700 -0.016 0.000 0.756 210 E HN 0.376 nan 8.360 nan 0.000 0.459 211 Q N -0.247 119.515 119.800 -0.064 0.000 2.167 211 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 211 Q C 2.164 178.098 176.000 -0.110 0.000 0.970 211 Q CA 1.429 57.192 55.803 -0.066 0.000 0.855 211 Q CB -0.042 28.644 28.738 -0.088 0.000 0.911 211 Q HN 0.392 nan 8.270 nan 0.000 0.438 212 M N 0.207 119.668 119.600 -0.231 0.000 2.132 212 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 212 M C 2.096 178.419 176.300 0.039 0.000 1.065 212 M CA 1.475 56.564 55.300 -0.351 0.000 1.122 212 M CB -0.081 32.195 32.600 -0.540 0.000 1.365 212 M HN 0.176 nan 8.290 nan 0.000 0.411 213 Q N -0.252 119.580 119.800 0.054 0.000 2.084 213 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 213 Q C 2.131 178.246 176.000 0.192 0.000 0.978 213 Q CA 1.464 57.347 55.803 0.134 0.000 0.844 213 Q CB -0.314 28.480 28.738 0.094 0.000 0.898 213 Q HN 0.457 nan 8.270 nan 0.000 0.426 214 R N 0.851 121.438 120.500 0.146 0.000 2.080 214 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 214 R C 2.068 178.523 176.300 0.258 0.000 1.137 214 R CA 1.771 57.987 56.100 0.193 0.000 0.943 214 R CB -0.039 30.333 30.300 0.120 0.000 0.846 214 R HN 0.098 nan 8.270 nan 0.000 0.431 215 E N 0.332 120.667 120.200 0.226 0.000 2.110 215 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 215 E C 1.817 178.593 176.600 0.294 0.000 0.988 215 E CA 1.378 57.945 56.400 0.279 0.000 0.804 215 E CB -0.109 29.823 29.700 0.387 0.000 0.745 215 E HN 0.425 nan 8.360 nan 0.000 0.458 216 I N -0.367 120.395 120.570 0.319 0.000 2.142 216 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 216 I C 2.052 178.298 176.117 0.216 0.000 1.078 216 I CA 1.024 62.472 61.300 0.246 0.000 1.343 216 I CB -0.319 37.819 38.000 0.231 0.000 1.046 216 I HN 0.140 nan 8.210 nan 0.000 0.405 217 F N 1.737 121.780 119.950 0.156 0.000 2.171 217 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 217 F C 2.689 178.609 175.800 0.200 0.000 1.090 217 F CA 1.611 59.715 58.000 0.173 0.000 1.293 217 F CB -0.342 38.762 39.000 0.173 0.000 1.013 217 F HN -0.146 nan 8.300 nan 0.000 0.486 218 R N 0.402 120.973 120.500 0.119 0.000 2.080 218 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 218 R C 2.335 178.635 176.300 -0.000 0.000 1.137 218 R CA 2.151 58.273 56.100 0.036 0.000 0.943 218 R CB -0.636 29.749 30.300 0.143 0.000 0.846 218 R HN 0.399 nan 8.270 nan 0.000 0.431 219 L N 0.122 121.412 121.223 0.112 0.000 2.079 219 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 219 L C 2.704 179.784 176.870 0.350 0.000 1.081 219 L CA 1.364 56.338 54.840 0.223 0.000 0.752 219 L CB -0.332 41.879 42.059 0.254 0.000 0.896 219 L HN 0.328 nan 8.230 nan 0.000 0.433 220 M N -0.408 119.346 119.600 0.257 0.000 2.159 220 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 220 M C 2.541 178.940 176.300 0.164 0.000 1.063 220 M CA 1.980 57.510 55.300 0.385 0.000 1.110 220 M CB -0.413 32.267 32.600 0.133 0.000 1.374 220 M HN 0.403 nan 8.290 nan 0.000 0.411 221 S N 0.456 116.070 115.700 -0.144 0.000 2.507 221 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 221 S C 1.657 176.178 174.600 -0.131 0.000 0.988 221 S CA 0.718 58.812 58.200 -0.176 0.000 0.944 221 S CB -0.729 62.230 63.200 -0.401 0.000 0.762 221 S HN 0.491 nan 8.310 nan 0.000 0.526 222 L N -1.155 119.972 121.223 -0.160 0.000 2.240 222 L HA 0.167 4.506 4.340 -0.000 0.000 0.211 222 L C 1.714 178.184 176.870 -0.667 0.000 1.106 222 L CA 1.021 55.621 54.840 -0.399 0.000 0.793 222 L CB -0.386 41.363 42.059 -0.517 0.000 0.927 222 L HN 0.317 nan 8.230 nan 0.000 0.446 223 F N -1.356 118.364 119.950 -0.384 0.000 2.678 223 F HA 0.275 4.802 4.527 -0.000 0.000 0.291 223 F C 0.806 176.310 175.800 -0.492 0.000 1.123 223 F CA 0.189 57.822 58.000 -0.612 0.000 1.395 223 F CB 0.331 38.478 39.000 -1.422 0.000 1.121 223 F HN -0.123 nan 8.300 nan 0.000 0.592 224 M N -0.322 119.191 119.600 -0.146 0.000 2.470 224 M HA 0.262 4.742 4.480 -0.000 0.000 0.285 224 M C -1.576 174.783 176.300 0.098 0.000 1.213 224 M CA -0.805 54.513 55.300 0.030 0.000 0.901 224 M CB 2.492 35.256 32.600 0.272 0.000 1.718 224 M HN -0.295 nan 8.290 nan 0.000 0.469 225 D N 1.961 122.385 120.400 0.039 0.000 2.264 225 D HA 0.374 5.014 4.640 -0.000 0.000 0.249 225 D C -0.462 175.727 176.300 -0.185 0.000 1.070 225 D CA -0.281 53.720 54.000 0.002 0.000 0.912 225 D CB 1.643 42.464 40.800 0.035 0.000 1.193 225 D HN 0.551 nan 8.370 nan 0.000 0.427 226 I N 1.564 121.995 120.570 -0.232 0.000 2.754 226 I HA 0.071 4.240 4.170 -0.000 0.000 0.285 226 I C -2.111 173.734 176.117 -0.454 0.000 1.166 226 I CA -1.419 59.532 61.300 -0.582 0.000 1.417 226 I CB 0.809 38.824 38.000 0.025 0.000 1.382 226 I HN 0.057 nan 8.210 nan 0.000 0.588 227 P HA 0.001 nan 4.420 nan 0.000 0.267 227 P C -2.025 175.170 177.300 -0.175 0.000 1.201 227 P CA -0.661 62.069 63.100 -0.617 0.000 0.775 227 P CB -0.049 31.340 31.700 -0.518 0.000 0.854 228 P HA -0.085 nan 4.420 nan 0.000 0.220 228 P C 0.140 177.466 177.300 0.043 0.000 1.148 228 P CA 1.372 64.476 63.100 0.007 0.000 0.803 228 P CB 0.131 31.845 31.700 0.024 0.000 0.782 229 V N -4.106 115.845 119.914 0.062 0.000 2.914 229 V HA 0.491 4.611 4.120 -0.000 0.000 0.314 229 V C -0.400 175.798 176.094 0.172 0.000 1.084 229 V CA -1.244 61.129 62.300 0.121 0.000 0.963 229 V CB 1.871 33.797 31.823 0.173 0.000 1.025 229 V HN -0.154 nan 8.190 nan 0.000 0.432 230 Q N 2.559 122.452 119.800 0.156 0.000 2.312 230 Q HA 0.361 4.701 4.340 -0.000 0.000 0.236 230 Q C -1.850 174.258 176.000 0.181 0.000 0.965 230 Q CA -1.538 54.365 55.803 0.167 0.000 0.894 230 Q CB 1.296 30.097 28.738 0.106 0.000 1.225 230 Q HN 0.575 nan 8.270 nan 0.000 0.478 231 P HA -0.203 nan 4.420 nan 0.000 0.217 231 P C 0.186 177.549 177.300 0.106 0.000 1.148 231 P CA 1.427 64.623 63.100 0.161 0.000 0.834 231 P CB 0.275 32.012 31.700 0.062 0.000 0.783 232 N N -1.247 117.495 118.700 0.069 0.000 2.203 232 N HA 0.022 4.762 4.740 -0.000 0.000 0.207 232 N C 0.239 175.775 175.510 0.043 0.000 1.130 232 N CA 0.089 53.165 53.050 0.043 0.000 0.861 232 N CB 0.499 38.996 38.487 0.017 0.000 1.005 232 N HN 0.319 nan 8.380 nan 0.000 0.507 233 E N 1.343 121.585 120.200 0.069 0.000 2.249 233 E HA 0.111 4.461 4.350 -0.000 0.000 0.280 233 E C -0.410 176.222 176.600 0.053 0.000 1.016 233 E CA -0.364 56.075 56.400 0.064 0.000 0.830 233 E CB 1.006 30.758 29.700 0.088 0.000 1.081 233 E HN 0.074 nan 8.360 nan 0.000 0.395 234 Q N 2.875 122.679 119.800 0.006 0.000 2.327 234 Q HA 0.232 4.572 4.340 -0.000 0.000 0.254 234 Q C -0.649 175.353 176.000 0.003 0.000 0.952 234 Q CA -0.083 55.670 55.803 -0.084 0.000 0.884 234 Q CB 0.651 29.343 28.738 -0.077 0.000 1.224 234 Q HN 0.367 nan 8.270 nan 0.000 0.422 235 F N -1.611 118.356 119.950 0.028 0.000 2.593 235 F HA 0.690 5.217 4.527 -0.000 0.000 0.320 235 F C -0.415 175.420 175.800 0.059 0.000 1.060 235 F CA -1.260 56.752 58.000 0.019 0.000 0.940 235 F CB 1.101 40.075 39.000 -0.043 0.000 1.268 235 F HN 0.326 nan 8.300 nan 0.000 0.475 236 T N -0.960 113.839 114.554 0.408 0.000 2.792 236 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 236 T C -1.860 173.138 174.700 0.497 0.000 0.990 236 T CA -0.298 62.004 62.100 0.337 0.000 0.960 236 T CB 1.185 70.167 68.868 0.190 0.000 0.939 236 T HN 0.877 nan 8.240 nan 0.000 0.439 237 W N 3.260 124.734 121.300 0.289 0.000 2.538 237 W HA 0.553 5.213 4.660 0.000 0.000 0.322 237 W C -0.982 175.691 176.519 0.257 0.000 1.028 237 W CA -1.274 56.215 57.345 0.240 0.000 1.228 237 W CB 1.197 30.800 29.460 0.239 0.000 1.356 237 W HN 0.830 nan 8.180 nan 0.000 0.452 238 E N 5.567 125.777 120.200 0.016 0.000 2.197 238 E HA 0.390 4.740 4.350 -0.000 0.000 0.281 238 E C -1.056 175.324 176.600 -0.366 0.000 0.995 238 E CA -0.632 55.660 56.400 -0.179 0.000 0.808 238 E CB 1.664 31.329 29.700 -0.058 0.000 1.093 238 E HN 0.417 nan 8.360 nan 0.000 0.394 239 Y N -1.314 118.671 120.300 -0.526 0.000 2.705 239 Y HA 0.666 5.216 4.550 -0.000 0.000 0.332 239 Y C -1.545 174.224 175.900 -0.217 0.000 1.221 239 Y CA -1.298 56.525 58.100 -0.461 0.000 1.059 239 Y CB 0.738 38.657 38.460 -0.902 0.000 1.298 239 Y HN 0.149 nan 8.280 nan 0.000 0.459 240 V N 2.314 122.248 119.914 0.033 0.000 2.540 240 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 240 V C -0.829 175.391 176.094 0.209 0.000 1.035 240 V CA -0.673 61.633 62.300 0.010 0.000 0.873 240 V CB 1.260 33.091 31.823 0.013 0.000 0.992 240 V HN 0.898 nan 8.190 nan 0.000 0.428 241 D N 3.425 123.950 120.400 0.207 0.000 2.478 241 D HA 0.254 4.894 4.640 -0.000 0.000 0.269 241 D C 0.927 177.315 176.300 0.148 0.000 1.232 241 D CA -0.666 53.482 54.000 0.246 0.000 1.059 241 D CB 0.743 41.706 40.800 0.271 0.000 1.104 241 D HN 0.322 nan 8.370 nan 0.000 0.566 242 K N -0.695 119.782 120.400 0.129 0.000 2.160 242 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 242 K C 0.466 177.110 176.600 0.072 0.000 1.047 242 K CA 1.694 58.037 56.287 0.094 0.000 0.930 242 K CB -0.346 32.203 32.500 0.081 0.000 0.720 242 K HN 0.464 nan 8.250 nan 0.000 0.450 243 D N 0.182 120.626 120.400 0.074 0.000 2.328 243 D HA 0.009 4.649 4.640 -0.000 0.000 0.226 243 D C 0.018 176.334 176.300 0.027 0.000 1.066 243 D CA 0.154 54.183 54.000 0.050 0.000 0.861 243 D CB 0.353 41.185 40.800 0.054 0.000 0.912 243 D HN -0.020 nan 8.370 nan 0.000 0.521 244 K N -0.768 119.648 120.400 0.027 0.000 3.512 244 K HA -0.221 4.099 4.320 -0.000 0.000 0.309 244 K C 0.140 176.709 176.600 -0.052 0.000 1.350 244 K CA 0.484 56.768 56.287 -0.004 0.000 0.960 244 K CB -1.742 30.755 32.500 -0.006 0.000 1.290 244 K HN 0.300 nan 8.250 nan 0.000 0.454 245 K N 1.195 121.560 120.400 -0.059 0.000 2.276 245 K HA 0.384 4.704 4.320 -0.000 0.000 0.283 245 K C 0.348 176.721 176.600 -0.379 0.000 1.044 245 K CA -0.309 55.870 56.287 -0.180 0.000 0.944 245 K CB 0.562 32.997 32.500 -0.109 0.000 1.012 245 K HN 0.049 nan 8.250 nan 0.000 0.472 246 I N 4.196 124.469 120.570 -0.496 0.000 2.532 246 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 246 I C 0.157 175.684 176.117 -0.983 0.000 1.014 246 I CA -0.485 60.465 61.300 -0.583 0.000 1.340 246 I CB 0.831 38.624 38.000 -0.345 0.000 1.422 246 I HN 0.595 nan 8.210 nan 0.000 0.528 247 H N 2.651 121.334 119.070 -0.644 0.000 3.016 247 H HA 0.427 4.983 4.556 -0.000 0.000 0.362 247 H C -1.173 173.795 175.328 -0.600 0.000 1.233 247 H CA -0.686 54.978 56.048 -0.639 0.000 1.124 247 H CB 2.347 31.613 29.762 -0.827 0.000 1.850 247 H HN 0.381 nan 8.280 nan 0.000 0.549 248 T N 2.480 116.955 114.554 -0.131 0.000 2.841 248 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 248 T C 0.252 175.024 174.700 0.121 0.000 0.991 248 T CA -0.510 61.578 62.100 -0.021 0.000 0.966 248 T CB 0.995 69.864 68.868 0.002 0.000 0.962 248 T HN 0.288 nan 8.240 nan 0.000 0.438 249 I N 2.857 123.568 120.570 0.235 0.000 2.406 249 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 249 I C -0.094 176.154 176.117 0.218 0.000 0.999 249 I CA -0.797 60.665 61.300 0.270 0.000 1.124 249 I CB 1.825 40.038 38.000 0.356 0.000 1.289 249 I HN 0.293 nan 8.210 nan 0.000 0.441 250 K N 4.673 125.137 120.400 0.108 0.000 2.307 250 K HA 0.625 4.945 4.320 -0.000 0.000 0.263 250 K C -0.977 175.549 176.600 -0.123 0.000 0.973 250 K CA -0.187 56.090 56.287 -0.016 0.000 0.846 250 K CB 1.536 34.047 32.500 0.018 0.000 1.100 250 K HN 0.602 nan 8.250 nan 0.000 0.438 251 S N 1.642 117.044 115.700 -0.496 0.000 2.611 251 S HA 0.405 4.874 4.470 -0.000 0.000 0.268 251 S C -1.194 172.856 174.600 -0.916 0.000 1.156 251 S CA -0.701 57.211 58.200 -0.479 0.000 0.817 251 S CB 1.248 64.366 63.200 -0.138 0.000 1.122 251 S HN 0.640 nan 8.310 nan 0.000 0.466 252 T N 0.306 114.648 114.554 -0.353 0.000 2.944 252 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 252 T C -2.279 172.521 174.700 0.166 0.000 1.010 252 T CA -1.767 60.254 62.100 -0.131 0.000 1.025 252 T CB 1.075 69.945 68.868 0.004 0.000 1.079 252 T HN 0.304 nan 8.240 nan 0.000 0.516 253 P HA -0.011 nan 4.420 nan 0.000 0.215 253 P C 1.667 179.140 177.300 0.288 0.000 1.153 253 P CA 0.923 64.215 63.100 0.319 0.000 0.853 253 P CB -0.041 31.794 31.700 0.227 0.000 0.788 254 L N -0.547 120.797 121.223 0.202 0.000 2.005 254 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 254 L C 2.644 179.602 176.870 0.148 0.000 1.072 254 L CA 1.584 56.511 54.840 0.145 0.000 0.744 254 L CB -1.013 41.091 42.059 0.075 0.000 0.895 254 L HN 0.035 nan 8.230 nan 0.000 0.433 255 E N 0.282 120.568 120.200 0.143 0.000 2.085 255 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 255 E C 2.228 178.963 176.600 0.224 0.000 0.994 255 E CA 1.541 58.020 56.400 0.131 0.000 0.801 255 E CB -0.177 29.585 29.700 0.104 0.000 0.743 255 E HN 0.388 nan 8.360 nan 0.000 0.453 256 F N 1.222 121.287 119.950 0.192 0.000 2.095 256 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 256 F C 2.259 178.200 175.800 0.235 0.000 1.104 256 F CA 1.850 60.040 58.000 0.317 0.000 1.232 256 F CB -0.374 38.814 39.000 0.314 0.000 0.987 256 F HN 0.111 nan 8.300 nan 0.000 0.475 257 A N -1.321 121.665 122.820 0.277 0.000 1.972 257 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 257 A C 2.257 179.860 177.584 0.031 0.000 1.169 257 A CA 1.985 54.108 52.037 0.142 0.000 0.635 257 A CB -1.088 18.011 19.000 0.166 0.000 0.810 257 A HN 0.488 nan 8.150 nan 0.000 0.446 258 S N -0.885 114.832 115.700 0.028 0.000 2.384 258 S HA -0.052 4.418 4.470 -0.000 0.000 0.217 258 S C 2.101 176.650 174.600 -0.085 0.000 1.041 258 S CA 1.259 59.448 58.200 -0.019 0.000 0.948 258 S CB -0.286 62.910 63.200 -0.007 0.000 0.872 258 S HN 0.574 nan 8.310 nan 0.000 0.512 259 K N -1.041 119.286 120.400 -0.121 0.000 2.097 259 K HA -0.066 4.253 4.320 -0.000 0.000 0.205 259 K C 1.586 177.906 176.600 -0.466 0.000 1.050 259 K CA 1.558 57.669 56.287 -0.293 0.000 0.938 259 K CB -0.219 32.062 32.500 -0.366 0.000 0.718 259 K HN 0.538 nan 8.250 nan 0.000 0.442 260 Y N -0.959 119.164 120.300 -0.296 0.000 2.500 260 Y HA 0.266 4.815 4.550 -0.000 0.000 0.284 260 Y C 2.087 177.742 175.900 -0.408 0.000 1.118 260 Y CA 0.424 58.271 58.100 -0.420 0.000 1.241 260 Y CB 0.192 38.200 38.460 -0.752 0.000 1.171 260 Y HN 0.104 nan 8.280 nan 0.000 0.540 261 A N -0.053 122.608 122.820 -0.264 0.000 2.169 261 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 261 A C 0.920 178.473 177.584 -0.052 0.000 1.153 261 A CA 0.346 52.303 52.037 -0.133 0.000 0.756 261 A CB -0.191 18.773 19.000 -0.059 0.000 0.813 261 A HN 0.222 nan 8.150 nan 0.000 0.471 262 K N -1.122 119.234 120.400 -0.074 0.000 3.069 262 K HA -0.161 4.159 4.320 -0.000 0.000 0.267 262 K C -0.225 176.371 176.600 -0.006 0.000 1.082 262 K CA 0.519 56.778 56.287 -0.047 0.000 0.782 262 K CB -2.365 30.110 32.500 -0.041 0.000 1.230 262 K HN 0.499 nan 8.250 nan 0.000 0.488 263 L N 1.778 123.007 121.223 0.011 0.000 2.290 263 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 263 L C -0.237 176.646 176.870 0.022 0.000 1.078 263 L CA 0.259 55.124 54.840 0.042 0.000 0.815 263 L CB 1.030 43.133 42.059 0.074 0.000 1.162 263 L HN 0.085 nan 8.230 nan 0.000 0.435 264 D N 7.201 127.617 120.400 0.027 0.000 2.461 264 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 264 D C -1.938 174.374 176.300 0.021 0.000 1.094 264 D CA -1.917 52.090 54.000 0.011 0.000 0.868 264 D CB 2.002 42.803 40.800 0.002 0.000 1.062 264 D HN 0.306 nan 8.370 nan 0.000 0.530 265 P HA -0.030 nan 4.420 nan 0.000 0.226 265 P C 0.929 178.232 177.300 0.005 0.000 1.146 265 P CA 0.609 63.714 63.100 0.010 0.000 0.773 265 P CB 0.462 32.147 31.700 -0.026 0.000 0.772 266 S N -1.652 114.043 115.700 -0.007 0.000 2.501 266 S HA -0.049 4.421 4.470 -0.000 0.000 0.220 266 S C 1.801 176.377 174.600 -0.039 0.000 0.997 266 S CA 1.355 59.542 58.200 -0.022 0.000 0.919 266 S CB -0.716 62.472 63.200 -0.019 0.000 0.778 266 S HN 0.393 nan 8.310 nan 0.000 0.523 267 T N 0.240 114.777 114.554 -0.028 0.000 3.009 267 T HA 0.114 4.463 4.350 -0.000 0.000 0.258 267 T C -2.200 172.449 174.700 -0.085 0.000 1.063 267 T CA -0.182 61.888 62.100 -0.049 0.000 1.139 267 T CB -1.298 67.555 68.868 -0.025 0.000 0.890 267 T HN 0.186 nan 8.240 nan 0.000 0.471 268 P HA 0.387 nan 4.420 nan 0.000 0.271 268 P C -0.479 176.698 177.300 -0.205 0.000 1.226 268 P CA -0.036 62.994 63.100 -0.117 0.000 0.765 268 P CB 1.414 33.115 31.700 0.001 0.000 0.835 269 V N 0.635 120.373 119.914 -0.294 0.000 2.925 269 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 269 V C -0.431 175.535 176.094 -0.213 0.000 1.104 269 V CA -1.039 61.021 62.300 -0.400 0.000 0.954 269 V CB 1.934 33.256 31.823 -0.836 0.000 1.022 269 V HN 0.610 nan 8.190 nan 0.000 0.427 270 S N 4.031 119.698 115.700 -0.054 0.000 2.473 270 S HA 0.882 5.352 4.470 -0.000 0.000 0.307 270 S C -0.868 173.900 174.600 0.279 0.000 1.094 270 S CA -0.703 57.558 58.200 0.101 0.000 1.070 270 S CB 1.494 64.788 63.200 0.156 0.000 1.019 270 S HN 0.791 nan 8.310 nan 0.000 0.480 271 L N 2.526 123.885 121.223 0.226 0.000 2.358 271 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 271 L C -0.179 176.784 176.870 0.154 0.000 1.032 271 L CA -0.714 54.261 54.840 0.224 0.000 0.805 271 L CB 1.410 43.572 42.059 0.171 0.000 1.253 271 L HN 0.882 nan 8.230 nan 0.000 0.452 272 I N 0.578 121.211 120.570 0.104 0.000 2.841 272 I HA 0.273 4.443 4.170 -0.000 0.000 0.298 272 I C -1.259 174.889 176.117 0.053 0.000 1.304 272 I CA -0.468 60.843 61.300 0.019 0.000 1.019 272 I CB 1.967 39.855 38.000 -0.188 0.000 1.282 272 I HN 0.620 nan 8.210 nan 0.000 0.432 273 N N 4.974 123.698 118.700 0.041 0.000 2.678 273 N HA 0.155 4.894 4.740 -0.000 0.000 0.231 273 N C -1.533 174.085 175.510 0.181 0.000 1.038 273 N CA -0.214 52.876 53.050 0.065 0.000 0.932 273 N CB 0.572 39.003 38.487 -0.094 0.000 1.176 273 N HN 0.470 nan 8.380 nan 0.000 0.511 274 D N 4.535 125.081 120.400 0.243 0.000 2.462 274 D HA 0.341 4.981 4.640 -0.000 0.000 0.249 274 D C -1.904 174.502 176.300 0.176 0.000 1.117 274 D CA -2.287 51.844 54.000 0.218 0.000 0.900 274 D CB 1.621 42.538 40.800 0.194 0.000 1.039 274 D HN 0.292 nan 8.370 nan 0.000 0.516 275 P HA -0.114 nan 4.420 nan 0.000 0.224 275 P C 1.061 178.279 177.300 -0.136 0.000 1.142 275 P CA 0.778 63.875 63.100 -0.006 0.000 0.778 275 P CB 0.184 31.902 31.700 0.029 0.000 0.764 276 R N -1.661 118.737 120.500 -0.169 0.000 2.148 276 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 276 R C 0.316 176.220 176.300 -0.660 0.000 1.103 276 R CA 0.900 56.746 56.100 -0.422 0.000 0.983 276 R CB -0.519 29.441 30.300 -0.567 0.000 0.874 276 R HN 0.460 nan 8.270 nan 0.000 0.451 277 H N -0.648 118.362 119.070 -0.099 0.000 2.797 277 H HA 0.295 4.851 4.556 -0.000 0.000 0.372 277 H C -2.388 172.804 175.328 -0.228 0.000 1.168 277 H CA -2.492 53.486 56.048 -0.116 0.000 1.163 277 H CB 1.090 30.820 29.762 -0.053 0.000 1.778 277 H HN -0.131 nan 8.280 nan 0.000 0.551 278 P HA -0.070 nan 4.420 nan 0.000 0.267 278 P C -0.890 176.350 177.300 -0.101 0.000 1.200 278 P CA 0.203 63.203 63.100 -0.168 0.000 0.772 278 P CB 0.687 32.352 31.700 -0.058 0.000 0.855 279 Y N 0.180 120.499 120.300 0.033 0.000 2.301 279 Y HA 0.399 4.949 4.550 0.000 0.000 0.328 279 Y C 2.089 177.994 175.900 0.009 0.000 1.242 279 Y CA 0.909 59.024 58.100 0.024 0.000 1.323 279 Y CB 0.027 38.499 38.460 0.020 0.000 1.266 279 Y HN 0.797 nan 8.280 nan 0.000 0.527 280 G N 0.796 109.703 108.800 0.179 0.000 2.199 280 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.254 280 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.254 280 G C 0.155 175.063 174.900 0.014 0.000 0.982 280 G CA 0.095 45.235 45.100 0.067 0.000 0.632 280 G HN 0.507 nan 8.290 nan 0.000 0.529 281 K N -0.081 120.338 120.400 0.032 0.000 2.098 281 K HA 0.791 5.111 4.320 -0.000 0.000 0.258 281 K C -0.042 176.541 176.600 -0.028 0.000 0.973 281 K CA -0.928 55.353 56.287 -0.010 0.000 0.898 281 K CB 0.961 33.461 32.500 -0.001 0.000 1.057 281 K HN 0.096 nan 8.250 nan 0.000 0.447 282 L N 3.447 124.630 121.223 -0.068 0.000 2.357 282 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 282 L C -0.686 176.157 176.870 -0.045 0.000 1.080 282 L CA -0.035 54.761 54.840 -0.074 0.000 0.803 282 L CB 0.797 42.785 42.059 -0.118 0.000 1.174 282 L HN 0.575 nan 8.230 nan 0.000 0.443 283 I N 3.595 124.166 120.570 0.002 0.000 2.498 283 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 283 I C -0.575 175.524 176.117 -0.031 0.000 1.032 283 I CA -0.739 60.551 61.300 -0.016 0.000 1.073 283 I CB 1.808 39.843 38.000 0.059 0.000 1.251 283 I HN 0.483 nan 8.210 nan 0.000 0.426 284 K N 6.831 127.180 120.400 -0.086 0.000 2.376 284 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 284 K C -1.173 175.352 176.600 -0.125 0.000 0.939 284 K CA -0.667 55.548 56.287 -0.120 0.000 0.809 284 K CB 1.471 33.912 32.500 -0.099 0.000 1.121 284 K HN 0.430 nan 8.250 nan 0.000 0.425 285 I N 3.801 124.283 120.570 -0.147 0.000 2.322 285 I HA 0.055 4.225 4.170 -0.000 0.000 0.292 285 I C 0.232 176.271 176.117 -0.130 0.000 1.060 285 I CA -0.406 60.818 61.300 -0.127 0.000 1.309 285 I CB 0.379 38.320 38.000 -0.098 0.000 1.415 285 I HN 0.762 nan 8.210 nan 0.000 0.492 286 D N 5.861 126.166 120.400 -0.158 0.000 2.472 286 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 286 D C 1.047 177.286 176.300 -0.103 0.000 1.141 286 D CA 0.420 54.336 54.000 -0.141 0.000 0.875 286 D CB 0.588 41.273 40.800 -0.191 0.000 1.192 286 D HN 0.485 nan 8.370 nan 0.000 0.450 287 R N -0.338 120.142 120.500 -0.033 0.000 4.024 287 R HA -0.260 4.080 4.340 -0.000 0.000 0.391 287 R C 0.063 176.458 176.300 0.158 0.000 1.157 287 R CA 0.596 56.734 56.100 0.062 0.000 1.215 287 R CB -1.670 28.641 30.300 0.018 0.000 1.738 287 R HN 0.380 nan 8.270 nan 0.000 0.566 288 L N 0.707 121.963 121.223 0.056 0.000 2.433 288 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 288 L C 0.695 177.546 176.870 -0.032 0.000 1.128 288 L CA 1.431 56.297 54.840 0.044 0.000 0.875 288 L CB 0.950 42.999 42.059 -0.017 0.000 1.171 288 L HN 0.260 nan 8.230 nan 0.000 0.463 289 G N 3.563 112.286 108.800 -0.129 0.000 2.490 289 G HA2 0.313 4.273 3.960 -0.000 0.000 0.308 289 G HA3 0.313 4.273 3.960 -0.000 0.000 0.308 289 G C -0.562 173.962 174.900 -0.626 0.000 1.286 289 G CA 0.133 44.981 45.100 -0.420 0.000 0.825 289 G HN 0.616 nan 8.290 nan 0.000 0.479 290 N N -2.555 115.760 118.700 -0.641 0.000 2.496 290 N HA 0.082 4.822 4.740 -0.000 0.000 0.262 290 N C -0.026 175.290 175.510 -0.323 0.000 0.981 290 N CA 0.545 53.350 53.050 -0.409 0.000 0.903 290 N CB 0.636 39.048 38.487 -0.124 0.000 1.737 290 N HN 0.482 nan 8.380 nan 0.000 0.715 291 V N 3.271 123.053 119.914 -0.221 0.000 2.385 291 V HA 0.286 4.406 4.120 -0.000 0.000 0.269 291 V C 0.170 176.236 176.094 -0.047 0.000 1.043 291 V CA -0.893 61.370 62.300 -0.061 0.000 0.906 291 V CB 0.801 32.614 31.823 -0.016 0.000 0.995 291 V HN 0.307 nan 8.190 nan 0.000 0.467 292 L N 5.748 127.061 121.223 0.150 0.000 2.578 292 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 292 L C 1.291 178.237 176.870 0.127 0.000 1.227 292 L CA 1.875 56.892 54.840 0.295 0.000 0.900 292 L CB 0.008 42.217 42.059 0.250 0.000 1.144 292 L HN 0.999 nan 8.230 nan 0.000 0.496 293 G N 2.489 111.367 108.800 0.131 0.000 2.184 293 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 293 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 293 G C 0.589 175.498 174.900 0.014 0.000 0.975 293 G CA 0.342 45.475 45.100 0.055 0.000 0.642 293 G HN 1.238 nan 8.290 nan 0.000 0.536 294 G N -0.669 108.128 108.800 -0.006 0.000 2.553 294 G HA2 0.474 4.434 3.960 -0.000 0.000 0.278 294 G HA3 0.474 4.434 3.960 -0.000 0.000 0.278 294 G C -0.099 174.780 174.900 -0.036 0.000 1.349 294 G CA 0.087 45.163 45.100 -0.039 0.000 1.037 294 G HN 0.256 nan 8.290 nan 0.000 0.508 295 D N -0.181 120.193 120.400 -0.044 0.000 2.357 295 D HA 0.424 5.064 4.640 -0.000 0.000 0.242 295 D C 0.675 176.945 176.300 -0.050 0.000 1.153 295 D CA 0.292 54.270 54.000 -0.037 0.000 0.918 295 D CB 1.428 42.209 40.800 -0.031 0.000 1.181 295 D HN 0.452 nan 8.370 nan 0.000 0.435 296 A N 0.843 123.635 122.820 -0.048 0.000 2.252 296 A HA 0.403 4.723 4.320 -0.000 0.000 0.305 296 A C -0.179 177.342 177.584 -0.106 0.000 1.097 296 A CA -0.652 51.344 52.037 -0.068 0.000 0.849 296 A CB 0.725 19.689 19.000 -0.060 0.000 1.142 296 A HN 0.339 nan 8.150 nan 0.000 0.499 297 V N 2.330 122.150 119.914 -0.157 0.000 2.389 297 V HA 0.238 4.358 4.120 -0.000 0.000 0.264 297 V C -0.421 175.428 176.094 -0.408 0.000 1.049 297 V CA 0.091 62.226 62.300 -0.276 0.000 0.932 297 V CB 0.010 31.664 31.823 -0.281 0.000 1.011 297 V HN 0.518 nan 8.190 nan 0.000 0.475 298 I N 5.986 126.322 120.570 -0.389 0.000 2.545 298 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 298 I C -0.746 175.236 176.117 -0.226 0.000 1.040 298 I CA -0.808 60.328 61.300 -0.272 0.000 1.068 298 I CB 1.913 39.905 38.000 -0.014 0.000 1.251 298 I HN 0.464 nan 8.210 nan 0.000 0.424 299 Y N 4.961 125.331 120.300 0.117 0.000 2.512 299 Y HA 0.548 5.098 4.550 -0.000 0.000 0.348 299 Y C -0.317 175.653 175.900 0.116 0.000 0.990 299 Y CA -1.222 56.967 58.100 0.147 0.000 1.033 299 Y CB 1.856 40.376 38.460 0.101 0.000 1.259 299 Y HN 0.356 nan 8.280 nan 0.000 0.461 300 L N 3.390 124.809 121.223 0.326 0.000 2.262 300 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 300 L C -0.564 176.395 176.870 0.149 0.000 1.035 300 L CA -0.542 54.359 54.840 0.102 0.000 0.820 300 L CB 0.352 42.407 42.059 -0.008 0.000 1.204 300 L HN 0.670 nan 8.230 nan 0.000 0.424 301 N N 3.865 122.647 118.700 0.136 0.000 2.497 301 N HA 0.486 5.226 4.740 -0.000 0.000 0.268 301 N C -0.903 174.729 175.510 0.203 0.000 1.171 301 N CA 0.127 53.294 53.050 0.195 0.000 0.948 301 N CB 0.788 39.413 38.487 0.230 0.000 1.069 301 N HN 0.519 nan 8.380 nan 0.000 0.460 302 V N 0.326 120.307 119.914 0.112 0.000 3.147 302 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 302 V C -0.330 175.391 176.094 -0.621 0.000 1.209 302 V CA -1.203 61.007 62.300 -0.151 0.000 1.023 302 V CB 1.627 33.407 31.823 -0.073 0.000 1.059 302 V HN 0.729 nan 8.190 nan 0.000 0.435 303 D N 1.077 120.884 120.400 -0.988 0.000 2.361 303 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 303 D C 0.511 176.589 176.300 -0.370 0.000 1.200 303 D CA 0.153 53.575 54.000 -0.964 0.000 0.915 303 D CB 1.187 41.591 40.800 -0.660 0.000 1.170 303 D HN 0.685 nan 8.370 nan 0.000 0.444 304 N N -0.271 118.290 118.700 -0.232 0.000 2.188 304 N HA -0.178 4.561 4.740 -0.000 0.000 0.184 304 N C 1.748 177.262 175.510 0.007 0.000 1.018 304 N CA 0.712 53.707 53.050 -0.092 0.000 0.858 304 N CB 0.094 38.540 38.487 -0.068 0.000 0.989 304 N HN 0.602 nan 8.380 nan 0.000 0.426 305 E N 0.527 120.715 120.200 -0.020 0.000 2.038 305 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 305 E C 1.396 178.010 176.600 0.023 0.000 1.000 305 E CA 1.540 57.949 56.400 0.016 0.000 0.803 305 E CB 0.031 29.728 29.700 -0.005 0.000 0.750 305 E HN 0.252 nan 8.360 nan 0.000 0.448 306 T N 1.608 116.151 114.554 -0.018 0.000 2.684 306 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 306 T C 1.859 176.583 174.700 0.040 0.000 1.036 306 T CA 1.289 63.388 62.100 -0.003 0.000 1.148 306 T CB -0.338 68.507 68.868 -0.038 0.000 0.863 306 T HN 0.102 nan 8.240 nan 0.000 0.436 307 L N 1.020 122.273 121.223 0.050 0.000 2.042 307 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 307 L C 2.616 179.623 176.870 0.229 0.000 1.076 307 L CA 1.624 56.545 54.840 0.135 0.000 0.749 307 L CB -0.663 41.460 42.059 0.106 0.000 0.893 307 L HN 0.142 nan 8.230 nan 0.000 0.432 308 S N -0.804 115.051 115.700 0.258 0.000 2.355 308 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 308 S C 1.904 176.553 174.600 0.082 0.000 1.031 308 S CA 1.304 59.618 58.200 0.190 0.000 0.993 308 S CB -0.231 63.100 63.200 0.217 0.000 0.859 308 S HN 0.404 nan 8.310 nan 0.000 0.453 309 K N 0.932 121.372 120.400 0.067 0.000 2.097 309 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 309 K C 1.980 178.599 176.600 0.032 0.000 1.049 309 K CA 0.945 57.253 56.287 0.035 0.000 0.933 309 K CB -0.353 32.163 32.500 0.027 0.000 0.717 309 K HN 0.297 nan 8.250 nan 0.000 0.442 310 L N 0.482 121.733 121.223 0.046 0.000 2.093 310 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 310 L C 2.301 179.190 176.870 0.030 0.000 1.085 310 L CA 0.801 55.667 54.840 0.043 0.000 0.755 310 L CB -0.408 41.687 42.059 0.061 0.000 0.904 310 L HN -0.005 nan 8.230 nan 0.000 0.435 311 V N -0.676 119.251 119.914 0.023 0.000 2.343 311 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 311 V C 2.419 178.512 176.094 -0.001 0.000 1.051 311 V CA 1.465 63.755 62.300 -0.016 0.000 1.036 311 V CB -0.194 31.552 31.823 -0.129 0.000 0.654 311 V HN 0.196 nan 8.190 nan 0.000 0.451 312 V N -0.045 119.873 119.914 0.006 0.000 2.295 312 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 312 V C 2.414 178.505 176.094 -0.005 0.000 1.049 312 V CA 2.452 64.748 62.300 -0.007 0.000 1.024 312 V CB -0.685 31.127 31.823 -0.019 0.000 0.648 312 V HN 0.560 nan 8.190 nan 0.000 0.447 313 K N 0.130 120.531 120.400 0.002 0.000 2.032 313 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 313 K C 2.357 178.960 176.600 0.004 0.000 1.048 313 K CA 1.984 58.273 56.287 0.003 0.000 0.927 313 K CB -0.145 32.360 32.500 0.009 0.000 0.712 313 K HN 0.233 nan 8.250 nan 0.000 0.441 314 R N 0.730 121.234 120.500 0.006 0.000 2.081 314 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 314 R C 2.212 178.514 176.300 0.004 0.000 1.131 314 R CA 1.375 57.479 56.100 0.007 0.000 0.960 314 R CB -0.320 29.986 30.300 0.010 0.000 0.856 314 R HN 0.242 nan 8.270 nan 0.000 0.436 315 L N -0.029 121.194 121.223 0.000 0.000 2.093 315 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 315 L C 2.335 179.205 176.870 -0.000 0.000 1.085 315 L CA 1.401 56.239 54.840 -0.002 0.000 0.755 315 L CB -0.339 41.715 42.059 -0.010 0.000 0.904 315 L HN 0.325 nan 8.230 nan 0.000 0.435 316 Q N -0.446 119.353 119.800 -0.001 0.000 2.369 316 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 316 Q C 1.186 177.188 176.000 0.003 0.000 0.963 316 Q CA 0.560 56.363 55.803 -0.000 0.000 0.894 316 Q CB 0.070 28.806 28.738 -0.004 0.000 0.965 316 Q HN 0.450 nan 8.270 nan 0.000 0.475 317 N N 0.964 119.667 118.700 0.004 0.000 2.370 317 N HA -0.029 4.711 4.740 -0.000 0.000 0.198 317 N C -0.203 175.312 175.510 0.008 0.000 1.156 317 N CA 0.175 53.229 53.050 0.006 0.000 0.839 317 N CB 0.289 38.779 38.487 0.005 0.000 0.989 317 N HN 0.187 nan 8.380 nan 0.000 0.468 318 N N 0.750 119.456 118.700 0.009 0.000 2.780 318 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 318 N C -1.199 174.320 175.510 0.015 0.000 1.102 318 N CA 0.880 53.937 53.050 0.012 0.000 0.697 318 N CB -0.910 37.585 38.487 0.014 0.000 1.028 318 N HN 0.394 nan 8.380 nan 0.000 0.554 319 K N -0.092 120.316 120.400 0.013 0.000 2.443 319 K HA 0.655 4.975 4.320 -0.000 0.000 0.252 319 K C -0.066 176.543 176.600 0.016 0.000 0.933 319 K CA -0.349 55.948 56.287 0.017 0.000 0.792 319 K CB 1.737 34.248 32.500 0.017 0.000 1.185 319 K HN 0.207 nan 8.250 nan 0.000 0.425 320 A N 1.800 124.631 122.820 0.019 0.000 2.409 320 A HA 0.342 4.662 4.320 -0.000 0.000 0.246 320 A C -0.215 177.393 177.584 0.041 0.000 1.099 320 A CA -0.209 51.840 52.037 0.020 0.000 0.789 320 A CB 0.380 19.389 19.000 0.015 0.000 1.053 320 A HN 0.402 nan 8.150 nan 0.000 0.503 321 V N 1.189 121.139 119.914 0.061 0.000 2.407 321 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 321 V C -0.427 175.810 176.094 0.239 0.000 1.018 321 V CA -0.389 61.979 62.300 0.113 0.000 0.842 321 V CB 1.009 32.868 31.823 0.060 0.000 0.996 321 V HN 0.755 nan 8.190 nan 0.000 0.426 322 F N 7.706 127.698 119.950 0.070 0.000 2.538 322 F HA 0.587 5.114 4.527 -0.000 0.000 0.371 322 F C -0.400 175.541 175.800 0.234 0.000 1.087 322 F CA -0.611 57.444 58.000 0.093 0.000 1.250 322 F CB 0.303 39.311 39.000 0.012 0.000 1.110 322 F HN 0.494 nan 8.300 nan 0.000 0.570 323 F N 3.581 123.487 119.950 -0.073 0.000 2.641 323 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 323 F C -0.764 175.019 175.800 -0.028 0.000 1.105 323 F CA -1.403 56.652 58.000 0.092 0.000 0.964 323 F CB 0.940 40.006 39.000 0.110 0.000 1.294 323 F HN 0.673 nan 8.300 nan 0.000 0.442 324 G N 1.288 110.172 108.800 0.139 0.000 2.372 324 G HA2 0.611 4.571 3.960 -0.000 0.000 0.323 324 G HA3 0.611 4.571 3.960 -0.000 0.000 0.323 324 G C -1.315 173.730 174.900 0.241 0.000 1.152 324 G CA -0.315 44.815 45.100 0.051 0.000 0.906 324 G HN 1.208 nan 8.290 nan 0.000 0.460 325 S N 0.276 116.087 115.700 0.185 0.000 2.720 325 S HA 0.435 4.905 4.470 -0.000 0.000 0.287 325 S C -0.836 174.035 174.600 0.452 0.000 1.168 325 S CA -0.914 57.532 58.200 0.410 0.000 0.832 325 S CB 1.511 64.989 63.200 0.463 0.000 1.166 325 S HN 0.763 nan 8.310 nan 0.000 0.493 326 H N 0.718 120.055 119.070 0.446 0.000 2.788 326 H HA 0.395 4.951 4.556 -0.000 0.000 0.254 326 H C -0.578 174.916 175.328 0.277 0.000 1.541 326 H CA -0.268 56.000 56.048 0.367 0.000 1.295 326 H CB -0.260 29.789 29.762 0.478 0.000 1.592 326 H HN 0.564 nan 8.280 nan 0.000 0.545 327 T N 5.522 120.322 114.554 0.411 0.000 2.889 327 T HA 0.148 4.498 4.350 -0.000 0.000 0.291 327 T C -1.970 172.874 174.700 0.241 0.000 0.995 327 T CA -1.220 61.044 62.100 0.273 0.000 1.092 327 T CB 1.444 70.448 68.868 0.227 0.000 0.954 327 T HN 0.596 nan 8.240 nan 0.000 0.506 328 P HA 0.273 nan 4.420 nan 0.000 0.239 328 P C -0.390 176.871 177.300 -0.065 0.000 1.880 328 P CA -0.580 62.571 63.100 0.084 0.000 1.088 328 P CB 0.295 32.048 31.700 0.088 0.000 1.721 329 K N 0.649 120.917 120.400 -0.220 0.000 2.447 329 K HA 0.041 4.361 4.320 -0.000 0.000 0.281 329 K C 0.445 176.957 176.600 -0.147 0.000 1.031 329 K CA -0.035 55.939 56.287 -0.522 0.000 1.019 329 K CB -0.330 31.644 32.500 -0.878 0.000 0.918 329 K HN 0.179 nan 8.250 nan 0.000 0.476 330 F N -0.567 119.264 119.950 -0.199 0.000 3.079 330 F HA -0.290 4.237 4.527 -0.000 0.000 0.274 330 F C 0.558 176.631 175.800 0.455 0.000 0.940 330 F CA 0.707 58.766 58.000 0.098 0.000 0.932 330 F CB -1.493 37.657 39.000 0.250 0.000 0.891 330 F HN 0.531 nan 8.300 nan 0.000 0.722 331 M N 1.007 120.862 119.600 0.425 0.000 2.253 331 M HA 0.445 4.925 4.480 -0.000 0.000 0.314 331 M C -0.785 175.842 176.300 0.545 0.000 1.019 331 M CA -0.648 54.926 55.300 0.457 0.000 0.932 331 M CB 1.381 34.161 32.600 0.301 0.000 1.606 331 M HN 0.049 nan 8.290 nan 0.000 0.430 332 D N 3.898 124.630 120.400 0.554 0.000 2.412 332 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 332 D C 0.511 176.998 176.300 0.312 0.000 1.093 332 D CA -0.137 54.125 54.000 0.437 0.000 0.850 332 D CB 1.143 42.098 40.800 0.259 0.000 1.046 332 D HN 0.619 nan 8.370 nan 0.000 0.507 333 K N 2.653 123.233 120.400 0.301 0.000 2.057 333 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 333 K C 1.720 178.374 176.600 0.089 0.000 1.049 333 K CA 0.751 57.199 56.287 0.269 0.000 0.931 333 K CB 0.156 32.786 32.500 0.216 0.000 0.714 333 K HN 0.307 nan 8.250 nan 0.000 0.440 334 K N 1.007 121.450 120.400 0.072 0.000 2.103 334 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 334 K C 1.857 178.439 176.600 -0.029 0.000 1.048 334 K CA 1.956 58.253 56.287 0.017 0.000 0.930 334 K CB 0.036 32.550 32.500 0.023 0.000 0.716 334 K HN 0.280 nan 8.250 nan 0.000 0.444 335 T N -4.089 110.445 114.554 -0.033 0.000 3.022 335 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 335 T C 0.958 175.579 174.700 -0.132 0.000 1.060 335 T CA 0.322 62.379 62.100 -0.072 0.000 1.013 335 T CB 0.602 69.431 68.868 -0.064 0.000 0.982 335 T HN 0.318 nan 8.240 nan 0.000 0.508 336 G N 0.966 109.645 108.800 -0.202 0.000 2.256 336 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.272 336 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.272 336 G C -0.222 174.627 174.900 -0.085 0.000 1.076 336 G CA -0.009 44.786 45.100 -0.509 0.000 0.882 336 G HN 0.769 nan 8.290 nan 0.000 0.497 337 V N 0.415 120.391 119.914 0.104 0.000 2.604 337 V HA 0.766 4.886 4.120 -0.000 0.000 0.305 337 V C 0.312 176.529 176.094 0.205 0.000 1.043 337 V CA -0.656 61.724 62.300 0.133 0.000 0.888 337 V CB 2.080 33.916 31.823 0.020 0.000 0.995 337 V HN 0.373 nan 8.190 nan 0.000 0.429 338 M N 4.510 124.178 119.600 0.112 0.000 2.006 338 M HA 0.514 4.994 4.480 -0.000 0.000 0.314 338 M C -1.383 174.952 176.300 0.058 0.000 0.926 338 M CA -0.145 55.113 55.300 -0.070 0.000 0.906 338 M CB 1.274 33.513 32.600 -0.602 0.000 1.422 338 M HN 0.635 nan 8.290 nan 0.000 0.397 339 D N 2.847 123.437 120.400 0.316 0.000 2.890 339 D HA 0.257 4.897 4.640 -0.000 0.000 0.233 339 D C 0.378 176.889 176.300 0.353 0.000 1.306 339 D CA -0.589 53.593 54.000 0.303 0.000 0.929 339 D CB 1.336 42.217 40.800 0.134 0.000 1.512 339 D HN 0.691 nan 8.370 nan 0.000 0.568 340 I N 0.119 120.777 120.570 0.147 0.000 3.334 340 I HA 0.153 4.323 4.170 -0.000 0.000 0.282 340 I C 0.396 176.380 176.117 -0.220 0.000 1.313 340 I CA 0.767 61.779 61.300 -0.480 0.000 1.396 340 I CB 0.124 37.707 38.000 -0.694 0.000 1.054 340 I HN 0.220 nan 8.210 nan 0.000 0.495 341 E N 0.393 120.622 120.200 0.049 0.000 2.603 341 E HA 0.110 4.460 4.350 -0.000 0.000 0.211 341 E C 1.458 178.126 176.600 0.114 0.000 0.995 341 E CA -0.174 56.286 56.400 0.100 0.000 0.990 341 E CB 0.566 30.298 29.700 0.053 0.000 1.036 341 E HN 0.347 nan 8.360 nan 0.000 0.475 342 L N 0.496 121.783 121.223 0.107 0.000 2.275 342 L HA -0.019 4.320 4.340 -0.000 0.000 0.215 342 L C 0.178 176.841 176.870 -0.346 0.000 1.119 342 L CA 1.136 55.834 54.840 -0.237 0.000 0.790 342 L CB 0.140 41.817 42.059 -0.636 0.000 0.919 342 L HN 0.116 nan 8.230 nan 0.000 0.443 343 W N -0.086 121.304 121.300 0.149 0.000 2.529 343 W HA 0.262 4.922 4.660 0.000 0.000 0.321 343 W C 0.298 176.828 176.519 0.018 0.000 1.047 343 W CA -0.929 56.448 57.345 0.053 0.000 1.216 343 W CB 0.718 30.249 29.460 0.118 0.000 1.357 343 W HN -0.123 nan 8.180 nan 0.000 0.489 344 N N 2.603 121.344 118.700 0.067 0.000 3.210 344 N HA -0.041 4.699 4.740 -0.000 0.000 0.314 344 N C 0.757 176.288 175.510 0.034 0.000 1.291 344 N CA 0.097 53.178 53.050 0.052 0.000 1.202 344 N CB -0.430 38.059 38.487 0.003 0.000 1.475 344 N HN 0.273 nan 8.380 nan 0.000 0.554 345 Y N 0.683 121.119 120.300 0.226 0.000 2.274 345 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 345 Y C -0.407 175.618 175.900 0.208 0.000 1.145 345 Y CA 1.018 59.250 58.100 0.219 0.000 1.203 345 Y CB -0.859 37.794 38.460 0.322 0.000 0.984 345 Y HN 0.383 nan 8.280 nan 0.000 0.533 346 P HA -0.113 nan 4.420 nan 0.000 0.225 346 P C 1.124 178.509 177.300 0.141 0.000 1.148 346 P CA 1.748 64.969 63.100 0.202 0.000 0.779 346 P CB -0.058 31.732 31.700 0.149 0.000 0.780 347 A N 0.591 123.480 122.820 0.115 0.000 2.121 347 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 347 A C 1.895 179.524 177.584 0.074 0.000 1.154 347 A CA 0.995 53.075 52.037 0.072 0.000 0.679 347 A CB -1.263 17.760 19.000 0.039 0.000 0.795 347 A HN 0.399 nan 8.150 nan 0.000 0.458 348 I N -5.401 115.234 120.570 0.109 0.000 3.927 348 I HA 0.547 4.717 4.170 -0.000 0.000 0.332 348 I C 0.979 177.177 176.117 0.134 0.000 1.485 348 I CA 0.258 61.619 61.300 0.101 0.000 1.131 348 I CB -0.076 37.976 38.000 0.087 0.000 1.092 348 I HN 0.210 nan 8.210 nan 0.000 0.410 349 G N 1.524 110.405 108.800 0.134 0.000 2.160 349 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.251 349 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.251 349 G C -0.191 174.798 174.900 0.150 0.000 1.008 349 G CA 0.306 45.470 45.100 0.107 0.000 0.724 349 G HN 0.642 nan 8.290 nan 0.000 0.514 350 Y N 1.849 122.208 120.300 0.098 0.000 2.434 350 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 350 Y C -0.103 175.858 175.900 0.102 0.000 0.965 350 Y CA -1.141 57.016 58.100 0.096 0.000 1.205 350 Y CB 0.558 39.116 38.460 0.163 0.000 1.121 350 Y HN 0.187 nan 8.280 nan 0.000 0.507 351 N N 6.487 125.075 118.700 -0.186 0.000 2.240 351 N HA 0.476 5.216 4.740 -0.000 0.000 0.302 351 N C -1.572 173.789 175.510 -0.248 0.000 1.106 351 N CA -0.673 52.309 53.050 -0.113 0.000 0.778 351 N CB 2.507 40.971 38.487 -0.038 0.000 1.431 351 N HN 0.615 nan 8.380 nan 0.000 0.479 352 L N 2.650 123.806 121.223 -0.111 0.000 2.356 352 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 352 L C -0.965 175.884 176.870 -0.036 0.000 1.029 352 L CA -1.088 53.696 54.840 -0.093 0.000 0.897 352 L CB 1.263 43.330 42.059 0.013 0.000 1.256 352 L HN 0.415 nan 8.230 nan 0.000 0.444 353 P HA -0.107 nan 4.420 nan 0.000 0.224 353 P C 0.484 177.756 177.300 -0.046 0.000 1.157 353 P CA 0.191 63.263 63.100 -0.048 0.000 0.799 353 P CB 0.460 32.124 31.700 -0.060 0.000 0.809 354 Q N 1.175 120.942 119.800 -0.055 0.000 2.269 354 Q HA -0.040 4.300 4.340 -0.000 0.000 0.300 354 Q C -0.099 175.882 176.000 -0.032 0.000 1.070 354 Q CA 0.437 56.205 55.803 -0.059 0.000 0.957 354 Q CB 0.289 28.987 28.738 -0.066 0.000 1.131 354 Q HN 0.327 nan 8.270 nan 0.000 0.377 355 Q N 2.624 122.400 119.800 -0.040 0.000 2.317 355 Q HA 0.056 4.396 4.340 -0.000 0.000 0.229 355 Q C 0.720 176.701 176.000 -0.031 0.000 0.984 355 Q CA -0.429 55.352 55.803 -0.038 0.000 0.911 355 Q CB 0.959 29.675 28.738 -0.036 0.000 1.217 355 Q HN 0.628 nan 8.270 nan 0.000 0.501 356 K N 0.895 121.260 120.400 -0.059 0.000 2.032 356 K HA -0.333 3.987 4.320 -0.000 0.000 0.218 356 K C 1.848 178.461 176.600 0.022 0.000 1.054 356 K CA 2.047 58.304 56.287 -0.050 0.000 0.941 356 K CB -0.364 32.083 32.500 -0.088 0.000 0.720 356 K HN 0.730 nan 8.250 nan 0.000 0.449 357 A N 0.347 123.173 122.820 0.011 0.000 1.892 357 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 357 A C 2.222 179.832 177.584 0.044 0.000 1.188 357 A CA 2.411 54.453 52.037 0.010 0.000 0.631 357 A CB -0.799 18.184 19.000 -0.028 0.000 0.822 357 A HN 0.427 nan 8.150 nan 0.000 0.447 358 S N -0.804 114.926 115.700 0.050 0.000 2.368 358 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 358 S C 2.039 176.741 174.600 0.170 0.000 1.029 358 S CA 1.216 59.483 58.200 0.112 0.000 0.988 358 S CB -0.322 62.870 63.200 -0.013 0.000 0.838 358 S HN 0.586 nan 8.310 nan 0.000 0.462 359 R N 0.555 121.118 120.500 0.104 0.000 2.117 359 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 359 R C 2.123 178.518 176.300 0.158 0.000 1.143 359 R CA 1.453 57.638 56.100 0.141 0.000 0.968 359 R CB -0.516 29.858 30.300 0.123 0.000 0.863 359 R HN 0.425 nan 8.270 nan 0.000 0.444 360 I N -0.055 120.583 120.570 0.115 0.000 2.193 360 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 360 I C 2.462 178.604 176.117 0.041 0.000 1.084 360 I CA 1.193 62.521 61.300 0.048 0.000 1.365 360 I CB -0.280 37.727 38.000 0.013 0.000 1.064 360 I HN 0.102 nan 8.210 nan 0.000 0.410 361 R N -0.024 120.521 120.500 0.075 0.000 2.127 361 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 361 R C 1.296 177.574 176.300 -0.037 0.000 1.134 361 R CA 1.366 57.478 56.100 0.021 0.000 0.975 361 R CB -0.257 30.070 30.300 0.046 0.000 0.865 361 R HN 0.333 nan 8.270 nan 0.000 0.447 362 Y N -0.143 120.184 120.300 0.045 0.000 2.537 362 Y HA 0.058 4.608 4.550 -0.000 0.000 0.303 362 Y C 0.318 176.312 175.900 0.157 0.000 1.176 362 Y CA 0.026 58.174 58.100 0.079 0.000 1.273 362 Y CB -0.455 38.038 38.460 0.056 0.000 1.110 362 Y HN 0.166 nan 8.280 nan 0.000 0.518 363 H N -0.066 119.052 119.070 0.081 0.000 2.899 363 H HA -0.216 4.340 4.556 -0.000 0.000 0.282 363 H C 1.345 176.729 175.328 0.094 0.000 1.198 363 H CA 1.206 57.289 56.048 0.058 0.000 1.140 363 H CB -0.833 28.946 29.762 0.029 0.000 1.317 363 H HN 0.516 nan 8.280 nan 0.000 0.375 364 E N -0.123 120.222 120.200 0.242 0.000 2.340 364 E HA 0.210 4.560 4.350 -0.000 0.000 0.198 364 E C 0.123 176.903 176.600 0.299 0.000 0.961 364 E CA 0.857 57.407 56.400 0.251 0.000 0.905 364 E CB 0.564 30.398 29.700 0.222 0.000 0.884 364 E HN 0.236 nan 8.360 nan 0.000 0.491 365 S N -0.363 115.468 115.700 0.218 0.000 2.540 365 S HA 0.748 5.218 4.470 -0.000 0.000 0.275 365 S C -1.312 173.222 174.600 -0.110 0.000 1.123 365 S CA -0.778 57.572 58.200 0.250 0.000 0.907 365 S CB 0.438 63.947 63.200 0.514 0.000 1.081 365 S HN 0.282 nan 8.310 nan 0.000 0.476 366 L N 0.529 121.485 121.223 -0.444 0.000 2.765 366 L HA 0.680 5.020 4.340 -0.000 0.000 0.263 366 L C -1.327 175.258 176.870 -0.475 0.000 1.068 366 L CA -1.275 53.259 54.840 -0.510 0.000 0.903 366 L CB 1.722 43.553 42.059 -0.381 0.000 1.512 366 L HN 0.555 nan 8.230 nan 0.000 0.404 367 M N 1.347 120.696 119.600 -0.419 0.000 2.185 367 M HA 0.306 4.786 4.480 -0.000 0.000 0.357 367 M C 0.454 176.706 176.300 -0.079 0.000 1.260 367 M CA 0.176 55.387 55.300 -0.148 0.000 1.124 367 M CB 1.395 33.920 32.600 -0.125 0.000 1.600 367 M HN 0.927 nan 8.290 nan 0.000 0.467 368 T N 0.346 114.915 114.554 0.026 0.000 2.993 368 T HA 0.396 4.746 4.350 -0.000 0.000 0.260 368 T C -0.253 174.487 174.700 0.066 0.000 0.939 368 T CA -0.268 61.857 62.100 0.042 0.000 0.886 368 T CB 0.517 69.447 68.868 0.103 0.000 1.209 368 T HN 0.491 nan 8.240 nan 0.000 0.518 369 L N 1.254 122.510 121.223 0.055 0.000 2.505 369 L HA 0.832 5.172 4.340 -0.000 0.000 0.259 369 L C -1.744 175.039 176.870 -0.145 0.000 0.952 369 L CA -0.838 54.005 54.840 0.005 0.000 0.840 369 L CB 1.899 43.984 42.059 0.042 0.000 1.358 369 L HN 0.255 nan 8.230 nan 0.000 0.409 370 A N 5.342 128.040 122.820 -0.203 0.000 2.292 370 A HA 0.912 5.232 4.320 -0.000 0.000 0.319 370 A C -0.605 176.623 177.584 -0.593 0.000 1.206 370 A CA -0.438 51.290 52.037 -0.515 0.000 0.835 370 A CB 0.819 19.498 19.000 -0.534 0.000 1.164 370 A HN 0.814 nan 8.150 nan 0.000 0.505 371 M N 0.630 119.698 119.600 -0.888 0.000 2.970 371 M HA 0.574 5.053 4.480 -0.000 0.000 0.284 371 M C -1.708 174.325 176.300 -0.445 0.000 1.254 371 M CA -0.749 54.176 55.300 -0.625 0.000 0.744 371 M CB 1.455 33.687 32.600 -0.613 0.000 1.758 371 M HN 0.476 nan 8.290 nan 0.000 0.428 372 L N 0.935 122.128 121.223 -0.050 0.000 2.408 372 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 372 L C -1.247 175.771 176.870 0.247 0.000 0.986 372 L CA -0.211 54.699 54.840 0.116 0.000 0.820 372 L CB 2.028 44.069 42.059 -0.030 0.000 1.303 372 L HN 0.465 nan 8.230 nan 0.000 0.411 373 I N 2.586 123.261 120.570 0.176 0.000 2.297 373 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 373 I C 0.738 176.841 176.117 -0.023 0.000 1.033 373 I CA -0.066 61.221 61.300 -0.022 0.000 1.253 373 I CB 1.421 39.287 38.000 -0.224 0.000 1.396 373 I HN 0.761 nan 8.210 nan 0.000 0.476 374 T N 1.032 115.554 114.554 -0.052 0.000 3.092 374 T HA 0.490 4.840 4.350 -0.000 0.000 0.258 374 T C 0.445 175.080 174.700 -0.107 0.000 1.031 374 T CA -0.237 61.831 62.100 -0.054 0.000 0.925 374 T CB 0.354 69.205 68.868 -0.028 0.000 1.036 374 T HN 0.751 nan 8.240 nan 0.000 0.544 375 G N 0.015 108.710 108.800 -0.175 0.000 2.356 375 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 375 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 375 G C -1.245 173.500 174.900 -0.258 0.000 1.423 375 G CA -0.226 44.744 45.100 -0.218 0.000 0.806 375 G HN 1.116 nan 8.290 nan 0.000 0.527 376 C N -1.590 117.629 119.300 -0.134 0.000 3.275 376 C HA 0.867 5.327 4.460 -0.000 0.000 0.340 376 C C -1.299 173.804 174.990 0.190 0.000 1.366 376 C CA -1.074 57.897 59.018 -0.079 0.000 1.227 376 C CB 1.011 28.581 27.740 -0.284 0.000 1.512 376 C HN 1.387 nan 8.230 nan 0.000 0.461 377 H N 0.119 119.203 119.070 0.022 0.000 2.646 377 H HA 0.771 5.327 4.556 -0.000 0.000 0.328 377 H C -0.886 174.383 175.328 -0.099 0.000 0.998 377 H CA -0.208 55.842 56.048 0.004 0.000 1.225 377 H CB 1.492 31.249 29.762 -0.009 0.000 1.457 377 H HN 0.796 nan 8.280 nan 0.000 0.505 378 V N 4.196 123.872 119.914 -0.395 0.000 2.532 378 V HA 0.038 4.158 4.120 -0.000 0.000 0.295 378 V C 0.605 176.486 176.094 -0.356 0.000 1.041 378 V CA -0.845 61.276 62.300 -0.299 0.000 0.926 378 V CB 1.623 33.331 31.823 -0.192 0.000 0.992 378 V HN 0.884 nan 8.190 nan 0.000 0.457 379 D N 2.337 122.617 120.400 -0.199 0.000 2.886 379 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 379 D C 1.421 177.644 176.300 -0.130 0.000 1.117 379 D CA 0.422 54.338 54.000 -0.140 0.000 1.121 379 D CB -0.472 40.285 40.800 -0.071 0.000 1.186 379 D HN 0.688 nan 8.370 nan 0.000 0.440 380 E N -0.706 119.384 120.200 -0.183 0.000 2.457 380 E HA -0.332 4.018 4.350 -0.000 0.000 0.238 380 E C 0.634 177.192 176.600 -0.070 0.000 1.284 380 E CA 1.024 57.350 56.400 -0.122 0.000 1.018 380 E CB 0.119 29.748 29.700 -0.119 0.000 0.980 380 E HN 0.423 nan 8.360 nan 0.000 0.675 381 T N -1.726 112.793 114.554 -0.058 0.000 2.990 381 T HA 0.019 4.369 4.350 -0.000 0.000 0.237 381 T C 0.572 175.252 174.700 -0.033 0.000 1.009 381 T CA 0.755 62.834 62.100 -0.036 0.000 1.195 381 T CB 0.410 69.262 68.868 -0.026 0.000 0.885 381 T HN 0.230 nan 8.240 nan 0.000 0.424 382 S N -0.006 115.674 115.700 -0.033 0.000 2.539 382 S HA 0.431 4.901 4.470 -0.000 0.000 0.176 382 S C -0.427 174.158 174.600 -0.027 0.000 0.829 382 S CA -0.801 57.383 58.200 -0.027 0.000 0.990 382 S CB 0.225 63.414 63.200 -0.019 0.000 1.717 382 S HN 0.275 nan 8.310 nan 0.000 0.519 383 K N 0.714 121.092 120.400 -0.036 0.000 2.769 383 K HA 0.712 5.032 4.320 -0.000 0.000 0.313 383 K C -0.621 175.956 176.600 -0.038 0.000 0.981 383 K CA -0.664 55.605 56.287 -0.031 0.000 1.048 383 K CB 0.318 32.800 32.500 -0.029 0.000 3.495 383 K HN 0.292 nan 8.250 nan 0.000 1.181 384 L N -0.126 121.070 121.223 -0.046 0.000 2.485 384 L HA 0.557 4.897 4.340 -0.000 0.000 0.245 384 L C -2.740 174.079 176.870 -0.085 0.000 1.137 384 L CA -2.348 52.463 54.840 -0.049 0.000 0.954 384 L CB 1.181 43.229 42.059 -0.017 0.000 1.560 384 L HN 0.256 nan 8.230 nan 0.000 0.403 385 P HA 0.223 nan 4.420 nan 0.000 0.275 385 P C -0.142 177.060 177.300 -0.164 0.000 1.227 385 P CA -0.118 62.858 63.100 -0.208 0.000 0.781 385 P CB 1.672 33.173 31.700 -0.332 0.000 0.906 386 L N 2.149 123.278 121.223 -0.157 0.000 2.467 386 L HA 0.255 4.595 4.340 -0.000 0.000 0.213 386 L C 1.374 178.214 176.870 -0.051 0.000 1.053 386 L CA 0.457 55.269 54.840 -0.047 0.000 0.847 386 L CB -0.151 41.933 42.059 0.041 0.000 1.075 386 L HN 0.479 nan 8.230 nan 0.000 0.479 387 R N -1.380 119.040 120.500 -0.132 0.000 2.710 387 R HA 0.502 4.842 4.340 -0.000 0.000 0.270 387 R C -1.996 174.189 176.300 -0.192 0.000 1.021 387 R CA -0.748 55.343 56.100 -0.016 0.000 0.889 387 R CB 1.277 31.676 30.300 0.165 0.000 1.243 387 R HN -0.257 nan 8.270 nan 0.000 0.464 388 Y N -0.166 120.184 120.300 0.083 0.000 2.536 388 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 388 Y C -0.020 175.689 175.900 -0.319 0.000 1.000 388 Y CA -1.142 56.866 58.100 -0.154 0.000 1.051 388 Y CB 2.036 40.328 38.460 -0.280 0.000 1.259 388 Y HN 0.468 nan 8.280 nan 0.000 0.468 389 R N 1.662 121.811 120.500 -0.585 0.000 2.254 389 R HA 0.721 5.061 4.340 -0.000 0.000 0.318 389 R C -1.776 174.407 176.300 -0.195 0.000 1.031 389 R CA -0.374 55.334 56.100 -0.654 0.000 0.905 389 R CB 0.638 30.298 30.300 -1.066 0.000 1.050 389 R HN 0.601 nan 8.270 nan 0.000 0.456 390 V N 4.050 123.957 119.914 -0.012 0.000 2.680 390 V HA 0.383 4.503 4.120 -0.000 0.000 0.309 390 V C -0.646 175.527 176.094 0.132 0.000 1.052 390 V CA -0.759 61.593 62.300 0.086 0.000 0.908 390 V CB 2.043 33.950 31.823 0.140 0.000 1.001 390 V HN 0.836 nan 8.190 nan 0.000 0.431 391 E N 3.053 123.316 120.200 0.105 0.000 2.256 391 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 391 E C -1.010 175.616 176.600 0.044 0.000 0.877 391 E CA -0.787 55.679 56.400 0.110 0.000 0.757 391 E CB 2.173 31.949 29.700 0.127 0.000 1.183 391 E HN 0.594 nan 8.360 nan 0.000 0.418 392 N N 0.213 118.852 118.700 -0.101 0.000 2.643 392 N HA 0.246 4.986 4.740 -0.000 0.000 0.305 392 N C 0.169 175.426 175.510 -0.421 0.000 1.283 392 N CA -0.348 52.468 53.050 -0.390 0.000 0.946 392 N CB 1.186 39.054 38.487 -1.032 0.000 1.149 392 N HN 0.434 nan 8.380 nan 0.000 0.600 393 S N -1.032 114.227 115.700 -0.735 0.000 2.562 393 S HA 0.205 4.675 4.470 -0.000 0.000 0.246 393 S C 0.161 174.590 174.600 -0.285 0.000 1.056 393 S CA -0.649 57.054 58.200 -0.829 0.000 1.042 393 S CB -0.398 62.049 63.200 -1.255 0.000 0.822 393 S HN 0.504 nan 8.310 nan 0.000 0.465 394 W N 2.228 123.441 121.300 -0.144 0.000 3.139 394 W HA 0.504 5.164 4.660 -0.000 0.000 0.260 394 W C 1.300 177.783 176.519 -0.061 0.000 1.312 394 W CA 0.180 57.482 57.345 -0.072 0.000 1.606 394 W CB -1.026 28.438 29.460 0.007 0.000 1.118 394 W HN 0.685 nan 8.180 nan 0.000 0.675 395 G N 1.471 110.334 108.800 0.105 0.000 2.655 395 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.680 395 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.680 395 G C 0.824 175.769 174.900 0.075 0.000 1.302 395 G CA -0.123 45.011 45.100 0.055 0.000 0.872 395 G HN -0.001 nan 8.290 nan 0.000 0.540 396 K N -0.116 120.311 120.400 0.044 0.000 2.360 396 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 396 K C 1.266 177.891 176.600 0.042 0.000 1.046 396 K CA 2.255 58.565 56.287 0.038 0.000 0.945 396 K CB -0.204 32.310 32.500 0.023 0.000 0.750 396 K HN 0.529 nan 8.250 nan 0.000 0.464 397 D N 1.506 121.939 120.400 0.055 0.000 2.097 397 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 397 D C 0.310 176.649 176.300 0.065 0.000 0.984 397 D CA 0.714 54.742 54.000 0.046 0.000 0.826 397 D CB -0.078 40.744 40.800 0.037 0.000 0.973 397 D HN 0.150 nan 8.370 nan 0.000 0.460 398 S N -0.194 115.597 115.700 0.150 0.000 2.579 398 S HA 0.409 4.879 4.470 -0.000 0.000 0.275 398 S C 1.004 175.635 174.600 0.052 0.000 1.345 398 S CA 0.070 58.408 58.200 0.230 0.000 1.031 398 S CB 1.107 64.694 63.200 0.646 0.000 0.892 398 S HN 0.494 nan 8.310 nan 0.000 0.529 399 G N 1.958 110.650 108.800 -0.180 0.000 2.581 399 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.289 399 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.289 399 G C -0.216 174.543 174.900 -0.235 0.000 1.303 399 G CA 0.204 44.972 45.100 -0.555 0.000 0.931 399 G HN 0.773 nan 8.290 nan 0.000 0.555 400 K N 1.390 121.663 120.400 -0.212 0.000 2.206 400 K HA 0.334 4.654 4.320 -0.000 0.000 0.268 400 K C 0.067 176.642 176.600 -0.043 0.000 1.111 400 K CA 0.484 56.717 56.287 -0.092 0.000 0.955 400 K CB -0.443 32.018 32.500 -0.065 0.000 1.406 400 K HN 0.542 nan 8.250 nan 0.000 0.427 401 D N 3.003 123.389 120.400 -0.022 0.000 3.068 401 D HA -0.191 4.449 4.640 -0.000 0.000 0.218 401 D C 0.668 176.983 176.300 0.024 0.000 1.145 401 D CA 1.210 55.213 54.000 0.006 0.000 0.896 401 D CB -1.250 39.557 40.800 0.013 0.000 1.105 401 D HN 0.968 nan 8.370 nan 0.000 0.423 402 G N -0.639 108.174 108.800 0.023 0.000 2.213 402 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 402 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 402 G C 0.304 175.274 174.900 0.117 0.000 0.991 402 G CA 0.310 45.461 45.100 0.085 0.000 0.629 402 G HN 0.428 nan 8.290 nan 0.000 0.517 403 L N 0.275 121.529 121.223 0.051 0.000 2.375 403 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 403 L C 0.267 177.158 176.870 0.035 0.000 1.107 403 L CA -1.032 53.870 54.840 0.103 0.000 0.806 403 L CB 0.774 42.881 42.059 0.081 0.000 1.146 403 L HN 0.106 nan 8.230 nan 0.000 0.447 404 Y N 0.886 121.219 120.300 0.055 0.000 2.562 404 Y HA 0.590 5.140 4.550 -0.000 0.000 0.343 404 Y C -0.218 175.732 175.900 0.084 0.000 1.025 404 Y CA -0.745 57.397 58.100 0.069 0.000 1.082 404 Y CB 2.234 40.728 38.460 0.056 0.000 1.264 404 Y HN 0.166 nan 8.280 nan 0.000 0.478 405 V N 4.557 124.630 119.914 0.265 0.000 2.487 405 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 405 V C -1.123 175.091 176.094 0.201 0.000 1.028 405 V CA -0.695 61.764 62.300 0.265 0.000 0.860 405 V CB 1.449 33.431 31.823 0.266 0.000 0.991 405 V HN 0.821 nan 8.190 nan 0.000 0.427 406 M N 6.668 126.388 119.600 0.201 0.000 2.321 406 M HA 0.565 5.045 4.480 -0.000 0.000 0.315 406 M C -0.015 176.450 176.300 0.275 0.000 1.052 406 M CA -0.343 55.050 55.300 0.156 0.000 0.936 406 M CB 2.042 34.699 32.600 0.095 0.000 1.639 406 M HN 0.852 nan 8.290 nan 0.000 0.433 407 T N 0.737 115.449 114.554 0.264 0.000 2.828 407 T HA 0.133 4.483 4.350 -0.000 0.000 0.290 407 T C 0.652 175.587 174.700 0.392 0.000 1.019 407 T CA -0.306 61.960 62.100 0.276 0.000 1.031 407 T CB 1.255 70.260 68.868 0.228 0.000 1.001 407 T HN 0.820 nan 8.240 nan 0.000 0.531 408 Q N 0.993 120.983 119.800 0.317 0.000 2.084 408 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 408 Q C 2.097 178.315 176.000 0.363 0.000 0.978 408 Q CA 2.002 58.041 55.803 0.393 0.000 0.844 408 Q CB -0.501 28.365 28.738 0.213 0.000 0.898 408 Q HN 0.790 nan 8.270 nan 0.000 0.426 409 K N -0.759 119.793 120.400 0.253 0.000 2.097 409 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 409 K C 1.961 178.685 176.600 0.206 0.000 1.049 409 K CA 1.568 57.964 56.287 0.182 0.000 0.933 409 K CB -0.959 31.616 32.500 0.126 0.000 0.717 409 K HN 0.414 nan 8.250 nan 0.000 0.442 410 Y N -0.073 120.341 120.300 0.190 0.000 2.181 410 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 410 Y C 1.879 177.899 175.900 0.200 0.000 1.146 410 Y CA 1.853 60.092 58.100 0.232 0.000 1.164 410 Y CB -0.583 38.032 38.460 0.257 0.000 0.982 410 Y HN 0.159 nan 8.280 nan 0.000 0.515 411 F N 1.413 121.531 119.950 0.281 0.000 2.095 411 F HA -0.225 4.303 4.527 0.000 0.000 0.298 411 F C 2.117 177.868 175.800 -0.083 0.000 1.104 411 F CA 2.391 60.420 58.000 0.048 0.000 1.232 411 F CB -0.605 38.330 39.000 -0.110 0.000 0.987 411 F HN 0.174 nan 8.300 nan 0.000 0.475 412 E N -0.464 119.686 120.200 -0.084 0.000 2.077 412 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 412 E C 2.033 178.415 176.600 -0.362 0.000 0.989 412 E CA 1.412 57.666 56.400 -0.243 0.000 0.800 412 E CB -0.194 29.474 29.700 -0.052 0.000 0.746 412 E HN 0.460 nan 8.360 nan 0.000 0.452 413 E N -0.233 119.766 120.200 -0.334 0.000 2.140 413 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 413 E C 0.924 176.967 176.600 -0.928 0.000 0.973 413 E CA 0.916 56.995 56.400 -0.534 0.000 0.829 413 E CB 0.109 29.567 29.700 -0.403 0.000 0.781 413 E HN 0.384 nan 8.360 nan 0.000 0.466 414 Y N -0.835 119.119 120.300 -0.576 0.000 2.660 414 Y HA 0.231 4.781 4.550 -0.000 0.000 0.254 414 Y C 0.229 175.811 175.900 -0.530 0.000 1.176 414 Y CA -0.510 57.257 58.100 -0.556 0.000 1.195 414 Y CB 0.661 38.764 38.460 -0.596 0.000 1.190 414 Y HN -0.100 nan 8.280 nan 0.000 0.535 415 C N -0.529 118.372 119.300 -0.665 0.000 2.562 415 C HA 0.518 4.978 4.460 -0.000 0.000 0.332 415 C C 0.648 175.054 174.990 -0.973 0.000 1.201 415 C CA -0.339 58.416 59.018 -0.438 0.000 1.803 415 C CB 0.854 28.460 27.740 -0.223 0.000 2.328 415 C HN 0.462 nan 8.230 nan 0.000 0.500 416 F N -0.491 119.416 119.950 -0.071 0.000 2.083 416 F HA 0.259 4.786 4.527 0.000 0.000 0.259 416 F C 0.644 176.387 175.800 -0.095 0.000 0.953 416 F CA -0.210 57.717 58.000 -0.121 0.000 1.156 416 F CB -0.182 38.755 39.000 -0.106 0.000 1.297 416 F HN 0.519 nan 8.300 nan 0.000 0.733 417 Q N 2.566 122.496 119.800 0.217 0.000 2.266 417 Q HA 0.658 4.997 4.340 -0.000 0.000 0.261 417 Q C -0.945 175.236 176.000 0.302 0.000 0.985 417 Q CA -0.714 55.196 55.803 0.179 0.000 0.873 417 Q CB 2.514 31.332 28.738 0.133 0.000 1.306 417 Q HN 0.506 nan 8.270 nan 0.000 0.447 418 I N -0.679 120.050 120.570 0.265 0.000 2.969 418 I HA 0.730 4.900 4.170 -0.000 0.000 0.307 418 I C -1.372 174.855 176.117 0.183 0.000 1.149 418 I CA -1.276 60.201 61.300 0.294 0.000 1.008 418 I CB 2.381 40.525 38.000 0.240 0.000 1.232 418 I HN 0.378 nan 8.210 nan 0.000 0.435 419 V N 4.298 124.278 119.914 0.111 0.000 2.540 419 V HA 0.715 4.835 4.120 -0.000 0.000 0.302 419 V C 0.062 176.092 176.094 -0.107 0.000 1.035 419 V CA -0.410 61.812 62.300 -0.129 0.000 0.873 419 V CB 1.630 33.124 31.823 -0.548 0.000 0.992 419 V HN 0.756 nan 8.190 nan 0.000 0.428 420 V N 0.518 120.362 119.914 -0.116 0.000 3.156 420 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 420 V C -1.102 174.929 176.094 -0.106 0.000 1.234 420 V CA -0.984 61.272 62.300 -0.075 0.000 1.065 420 V CB 2.428 34.242 31.823 -0.016 0.000 1.088 420 V HN 0.641 nan 8.190 nan 0.000 0.451 421 D N 0.514 120.874 120.400 -0.066 0.000 2.210 421 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 421 D C 0.984 177.248 176.300 -0.061 0.000 1.078 421 D CA -0.108 53.852 54.000 -0.066 0.000 0.875 421 D CB 2.457 43.236 40.800 -0.034 0.000 1.175 421 D HN 0.727 nan 8.370 nan 0.000 0.440 422 I N 2.257 122.773 120.570 -0.090 0.000 2.423 422 I HA -0.286 3.884 4.170 -0.000 0.000 0.254 422 I C 1.350 177.464 176.117 -0.004 0.000 1.151 422 I CA 1.028 62.291 61.300 -0.063 0.000 1.421 422 I CB 0.180 38.124 38.000 -0.092 0.000 1.079 422 I HN 0.231 nan 8.210 nan 0.000 0.431 423 N N 0.929 119.624 118.700 -0.010 0.000 2.459 423 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 423 N C 1.076 176.592 175.510 0.010 0.000 1.046 423 N CA 0.967 54.020 53.050 0.004 0.000 0.904 423 N CB -0.092 38.394 38.487 -0.001 0.000 0.964 423 N HN 0.594 nan 8.380 nan 0.000 0.444 424 E N 0.108 120.313 120.200 0.008 0.000 2.479 424 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 424 E C 0.144 176.760 176.600 0.026 0.000 1.049 424 E CA -0.059 56.349 56.400 0.013 0.000 0.870 424 E CB 0.529 30.234 29.700 0.008 0.000 0.944 424 E HN 0.234 nan 8.360 nan 0.000 0.492 425 L N 1.791 123.037 121.223 0.038 0.000 2.379 425 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 425 L C -2.184 174.719 176.870 0.054 0.000 1.084 425 L CA -2.350 52.525 54.840 0.060 0.000 0.802 425 L CB 0.557 42.677 42.059 0.102 0.000 1.175 425 L HN -0.237 nan 8.230 nan 0.000 0.448 426 P HA 0.078 nan 4.420 nan 0.000 0.268 426 P C -0.073 177.254 177.300 0.046 0.000 1.205 426 P CA -0.332 62.792 63.100 0.039 0.000 0.771 426 P CB 0.687 32.407 31.700 0.033 0.000 0.858 427 K N 1.993 122.415 120.400 0.037 0.000 2.173 427 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 427 K C 1.446 178.069 176.600 0.038 0.000 1.046 427 K CA 1.763 58.073 56.287 0.038 0.000 0.929 427 K CB -0.354 32.162 32.500 0.027 0.000 0.720 427 K HN 0.543 nan 8.250 nan 0.000 0.453 428 E N -0.313 119.906 120.200 0.031 0.000 2.058 428 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 428 E C 1.865 178.479 176.600 0.023 0.000 0.997 428 E CA 1.477 57.890 56.400 0.023 0.000 0.801 428 E CB -0.201 29.511 29.700 0.020 0.000 0.746 428 E HN 0.233 nan 8.360 nan 0.000 0.450 429 L N 0.264 121.511 121.223 0.040 0.000 2.249 429 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 429 L C 2.532 179.462 176.870 0.100 0.000 1.090 429 L CA 0.442 55.308 54.840 0.045 0.000 0.802 429 L CB -0.337 41.765 42.059 0.071 0.000 0.947 429 L HN 0.133 nan 8.230 nan 0.000 0.453 430 A N 0.822 123.723 122.820 0.134 0.000 1.908 430 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 430 A C 2.524 180.212 177.584 0.174 0.000 1.181 430 A CA 2.158 54.314 52.037 0.198 0.000 0.627 430 A CB -0.759 18.312 19.000 0.119 0.000 0.818 430 A HN 0.510 nan 8.150 nan 0.000 0.445 431 S N -0.358 115.392 115.700 0.084 0.000 2.442 431 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 431 S C 1.729 176.336 174.600 0.012 0.000 1.007 431 S CA 1.283 59.513 58.200 0.051 0.000 0.965 431 S CB -0.268 62.947 63.200 0.025 0.000 0.773 431 S HN 0.472 nan 8.310 nan 0.000 0.504 432 K N 0.653 121.021 120.400 -0.055 0.000 2.147 432 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 432 K C 1.301 177.749 176.600 -0.252 0.000 1.049 432 K CA 1.057 57.220 56.287 -0.207 0.000 0.936 432 K CB -0.479 31.797 32.500 -0.373 0.000 0.722 432 K HN 0.559 nan 8.250 nan 0.000 0.446 433 F N 0.315 120.273 119.950 0.013 0.000 2.619 433 F HA -0.030 4.497 4.527 -0.000 0.000 0.293 433 F C 2.344 178.146 175.800 0.004 0.000 1.119 433 F CA 1.048 59.053 58.000 0.009 0.000 1.445 433 F CB -0.201 38.806 39.000 0.011 0.000 1.119 433 F HN 0.043 nan 8.300 nan 0.000 0.573 434 T N -3.888 110.767 114.554 0.168 0.000 2.990 434 T HA 0.031 4.381 4.350 -0.000 0.000 0.249 434 T C 2.108 176.840 174.700 0.053 0.000 1.039 434 T CA 0.586 62.745 62.100 0.099 0.000 1.036 434 T CB -0.563 68.355 68.868 0.084 0.000 0.994 434 T HN 0.174 nan 8.240 nan 0.000 0.489 435 S N 2.354 118.074 115.700 0.034 0.000 2.398 435 S HA 0.225 4.695 4.470 -0.000 0.000 0.220 435 S C 2.248 176.855 174.600 0.012 0.000 1.038 435 S CA 1.543 59.752 58.200 0.014 0.000 1.080 435 S CB -1.425 61.774 63.200 -0.002 0.000 1.039 435 S HN 1.554 nan 8.310 nan 0.000 0.419 436 G N 0.639 109.442 108.800 0.005 0.000 2.192 436 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 436 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 436 G C 0.758 175.654 174.900 -0.006 0.000 0.999 436 G CA 0.728 45.830 45.100 0.004 0.000 0.659 436 G HN 0.789 nan 8.290 nan 0.000 0.503 437 K N 0.999 121.392 120.400 -0.012 0.000 2.314 437 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 437 K C 0.740 177.326 176.600 -0.024 0.000 1.045 437 K CA 0.600 56.877 56.287 -0.015 0.000 0.988 437 K CB 0.123 32.614 32.500 -0.014 0.000 0.783 437 K HN 0.207 nan 8.250 nan 0.000 0.484 438 E N 2.253 122.433 120.200 -0.034 0.000 2.299 438 E HA -0.020 4.329 4.350 -0.000 0.000 0.272 438 E C -0.884 175.690 176.600 -0.043 0.000 1.043 438 E CA 0.182 56.554 56.400 -0.048 0.000 0.895 438 E CB 0.930 30.583 29.700 -0.079 0.000 1.011 438 E HN 0.341 nan 8.360 nan 0.000 0.432 439 E N 5.231 125.407 120.200 -0.040 0.000 2.115 439 E HA 0.209 4.559 4.350 -0.000 0.000 0.282 439 E C -2.075 174.497 176.600 -0.048 0.000 0.987 439 E CA -2.003 54.374 56.400 -0.038 0.000 0.797 439 E CB 0.810 30.491 29.700 -0.032 0.000 1.086 439 E HN 0.184 nan 8.360 nan 0.000 0.397 440 P HA 0.143 nan 4.420 nan 0.000 0.274 440 P C -0.304 176.952 177.300 -0.073 0.000 1.231 440 P CA -0.164 62.897 63.100 -0.064 0.000 0.790 440 P CB 0.986 32.649 31.700 -0.061 0.000 0.951 441 I N 1.667 122.180 120.570 -0.096 0.000 2.416 441 I HA 0.100 4.270 4.170 -0.000 0.000 0.288 441 I C 0.253 176.288 176.117 -0.136 0.000 1.051 441 I CA -0.617 60.609 61.300 -0.123 0.000 1.375 441 I CB 1.008 38.888 38.000 -0.199 0.000 1.407 441 I HN 0.028 nan 8.210 nan 0.000 0.516 442 V N 7.884 127.729 119.914 -0.116 0.000 2.347 442 V HA 0.363 4.483 4.120 -0.000 0.000 0.280 442 V C 0.260 176.270 176.094 -0.140 0.000 1.021 442 V CA -0.503 61.724 62.300 -0.121 0.000 0.847 442 V CB 1.108 32.871 31.823 -0.101 0.000 0.990 442 V HN 0.484 nan 8.190 nan 0.000 0.444 443 L N 6.406 127.533 121.223 -0.161 0.000 2.375 443 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 443 L C -2.312 174.382 176.870 -0.292 0.000 1.058 443 L CA -2.018 52.711 54.840 -0.184 0.000 0.803 443 L CB 1.554 43.527 42.059 -0.143 0.000 1.212 443 L HN 0.372 nan 8.230 nan 0.000 0.451 444 P HA 0.056 nan 4.420 nan 0.000 0.272 444 P C 0.830 177.632 177.300 -0.830 0.000 1.230 444 P CA -0.168 62.416 63.100 -0.860 0.000 0.788 444 P CB 0.804 31.631 31.700 -1.455 0.000 0.949 445 I N 1.130 121.200 120.570 -0.833 0.000 2.530 445 I HA -0.162 4.008 4.170 -0.000 0.000 0.257 445 I C 0.535 176.398 176.117 -0.422 0.000 1.179 445 I CA 1.126 62.151 61.300 -0.458 0.000 1.440 445 I CB -0.080 37.779 38.000 -0.235 0.000 1.087 445 I HN 0.442 nan 8.210 nan 0.000 0.440 446 W N 0.648 121.671 121.300 -0.463 0.000 3.325 446 W HA 0.379 5.038 4.660 -0.000 0.000 0.370 446 W C 0.219 176.605 176.519 -0.221 0.000 1.169 446 W CA -1.316 55.725 57.345 -0.507 0.000 1.874 446 W CB -1.601 27.364 29.460 -0.825 0.000 1.076 446 W HN -0.001 nan 8.180 nan 0.000 0.684 447 D N 2.770 123.083 120.400 -0.145 0.000 2.455 447 D HA -0.021 4.619 4.640 -0.000 0.000 0.241 447 D C -0.557 175.720 176.300 -0.038 0.000 1.138 447 D CA -1.008 52.959 54.000 -0.056 0.000 0.877 447 D CB 1.383 42.125 40.800 -0.096 0.000 1.187 447 D HN -0.129 nan 8.370 nan 0.000 0.451 448 P HA -0.147 nan 4.420 nan 0.000 0.226 448 P C 0.416 177.590 177.300 -0.209 0.000 1.146 448 P CA 0.691 63.694 63.100 -0.161 0.000 0.773 448 P CB 0.138 31.709 31.700 -0.215 0.000 0.772 449 M N 0.074 119.580 119.600 -0.156 0.000 3.443 449 M HA 0.342 4.822 4.480 -0.000 0.000 0.228 449 M C 0.810 177.120 176.300 0.016 0.000 1.227 449 M CA -0.424 54.774 55.300 -0.170 0.000 1.321 449 M CB -0.281 32.218 32.600 -0.169 0.000 1.134 449 M HN -0.161 nan 8.290 nan 0.000 0.567 450 G N -0.644 108.155 108.800 -0.002 0.000 3.434 450 G HA2 0.697 4.657 3.960 -0.000 0.000 0.197 450 G HA3 0.697 4.657 3.960 -0.000 0.000 0.197 450 G C -0.552 174.371 174.900 0.039 0.000 1.559 450 G CA -0.215 44.917 45.100 0.053 0.000 0.852 450 G HN 0.519 nan 8.290 nan 0.000 0.682 451 A N -0.490 122.322 122.820 -0.014 0.000 2.498 451 A HA 0.553 4.873 4.320 -0.000 0.000 0.239 451 A C -0.237 177.300 177.584 -0.078 0.000 1.068 451 A CA 0.220 52.203 52.037 -0.089 0.000 0.766 451 A CB -0.212 18.706 19.000 -0.136 0.000 1.003 451 A HN 0.434 nan 8.150 nan 0.000 0.497 452 L N 1.564 122.718 121.223 -0.116 0.000 2.346 452 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 452 L C 0.750 177.569 176.870 -0.084 0.000 1.007 452 L CA -0.664 54.153 54.840 -0.039 0.000 0.818 452 L CB 1.753 43.858 42.059 0.077 0.000 1.284 452 L HN 0.855 nan 8.230 nan 0.000 0.424 453 A N 0.000 122.840 122.820 0.034 0.000 2.254 453 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 453 A CA 0.000 52.120 52.037 0.138 0.000 0.836 453 A CB 0.000 19.082 19.000 0.136 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486