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 1zl9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVSYKLTYFN GRGAGEVSRQ IFAYAGQQYE DNRVTQEQWP ALKETCAAPF DATA SEQUENCE GQLPFLEVDG KKLAQSHAIA RFLAREFKLN GKTAWEEAQV NSLADQYKDY DATA SEQUENCE SSEARPYFYA VMGFGPGDVE TLKKDIFLPA FEKFYGFLVN FLKASGSGFL DATA SEQUENCE VGDSLTWIDL AIAQHSADLI AKGGDFSKFP ELKAHAEKIQ AIPQIKKWIE DATA SEQUENCE TRPVTPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 V N 2.585 122.498 119.914 -0.003 0.000 2.572 2 V HA 0.418 4.542 4.120 0.007 0.000 0.291 2 V C 0.168 176.137 176.094 -0.209 0.000 1.039 2 V CA -0.150 62.076 62.300 -0.123 0.000 1.055 2 V CB 0.835 32.558 31.823 -0.166 0.000 0.969 2 V HN 0.574 nan 8.190 nan 0.000 0.482 3 S N 5.803 121.354 115.700 -0.248 0.000 2.442 3 S HA 0.625 5.099 4.470 0.007 0.000 0.297 3 S C -1.096 173.349 174.600 -0.258 0.000 1.131 3 S CA -0.570 57.528 58.200 -0.170 0.000 1.092 3 S CB 0.420 63.580 63.200 -0.067 0.000 0.998 3 S HN 0.458 nan 8.310 nan 0.000 0.478 4 Y N 2.488 122.832 120.300 0.074 0.000 2.352 4 Y HA 0.573 5.127 4.550 0.007 0.000 0.339 4 Y C 0.359 176.296 175.900 0.063 0.000 0.992 4 Y CA -0.748 57.416 58.100 0.106 0.000 1.100 4 Y CB 1.748 40.273 38.460 0.108 0.000 1.192 4 Y HN 0.695 nan 8.280 nan 0.000 0.458 5 K N 3.639 124.192 120.400 0.254 0.000 2.507 5 K HA 0.528 4.853 4.320 0.007 0.000 0.252 5 K C -2.107 174.603 176.600 0.183 0.000 0.943 5 K CA -0.873 55.522 56.287 0.179 0.000 0.808 5 K CB 1.278 33.841 32.500 0.104 0.000 1.142 5 K HN 0.647 nan 8.250 nan 0.000 0.426 6 L N 3.670 125.014 121.223 0.202 0.000 2.272 6 L HA 0.425 4.769 4.340 0.007 0.000 0.289 6 L C -0.994 175.868 176.870 -0.014 0.000 1.032 6 L CA 0.297 55.214 54.840 0.128 0.000 0.810 6 L CB 1.690 43.896 42.059 0.244 0.000 1.205 6 L HN 0.589 nan 8.230 nan 0.000 0.422 7 T N 5.481 119.877 114.554 -0.262 0.000 2.756 7 T HA 0.476 4.830 4.350 0.007 0.000 0.290 7 T C -1.306 173.223 174.700 -0.285 0.000 0.985 7 T CA -0.012 61.844 62.100 -0.407 0.000 0.955 7 T CB 0.408 68.718 68.868 -0.929 0.000 0.930 7 T HN 0.496 nan 8.240 nan 0.000 0.451 8 Y N 2.451 122.555 120.300 -0.326 0.000 2.744 8 Y HA 0.610 5.164 4.550 0.007 0.000 0.330 8 Y C -1.316 174.363 175.900 -0.369 0.000 1.263 8 Y CA -2.303 55.584 58.100 -0.357 0.000 1.065 8 Y CB 0.799 39.181 38.460 -0.130 0.000 1.306 8 Y HN 0.507 nan 8.280 nan 0.000 0.459 9 F N 1.560 120.892 119.950 -1.031 0.000 2.480 9 F HA 0.128 4.659 4.527 0.007 0.000 0.319 9 F C 0.938 176.548 175.800 -0.317 0.000 1.230 9 F CA 0.077 57.679 58.000 -0.663 0.000 1.285 9 F CB 0.181 38.716 39.000 -0.775 0.000 1.208 9 F HN 0.455 nan 8.300 nan 0.000 0.579 10 N N 0.683 119.426 118.700 0.072 0.000 2.671 10 N HA 0.413 5.157 4.740 0.007 0.000 0.274 10 N C -0.458 175.123 175.510 0.119 0.000 1.188 10 N CA 0.257 53.362 53.050 0.093 0.000 1.065 10 N CB -0.367 38.167 38.487 0.079 0.000 1.415 10 N HN 0.772 nan 8.380 nan 0.000 0.511 11 G N 1.376 110.285 108.800 0.183 0.000 2.451 11 G HA2 0.191 4.155 3.960 0.007 0.000 0.292 11 G HA3 0.191 4.155 3.960 0.007 0.000 0.292 11 G C 0.117 175.234 174.900 0.363 0.000 1.427 11 G CA -0.696 44.548 45.100 0.240 0.000 0.792 11 G HN 0.330 nan 8.290 nan 0.000 0.498 12 R N -0.276 120.428 120.500 0.339 0.000 2.056 12 R HA 0.338 4.682 4.340 0.007 0.000 0.220 12 R C 2.100 178.632 176.300 0.388 0.000 1.187 12 R CA 1.231 57.536 56.100 0.342 0.000 0.932 12 R CB -0.905 29.555 30.300 0.268 0.000 0.821 12 R HN 1.367 nan 8.270 nan 0.000 0.449 13 G N 0.365 109.376 108.800 0.352 0.000 2.627 13 G HA2 -0.414 3.550 3.960 0.007 0.000 0.312 13 G HA3 -0.414 3.550 3.960 0.007 0.000 0.312 13 G C 0.783 175.756 174.900 0.121 0.000 1.299 13 G CA 0.717 46.014 45.100 0.328 0.000 0.989 13 G HN 0.567 nan 8.290 nan 0.000 0.547 14 A N -0.297 122.486 122.820 -0.061 0.000 2.167 14 A HA 0.439 4.763 4.320 0.007 0.000 0.214 14 A C 2.585 179.880 177.584 -0.482 0.000 1.151 14 A CA 1.875 53.774 52.037 -0.229 0.000 0.735 14 A CB -0.581 18.330 19.000 -0.149 0.000 0.802 14 A HN 2.004 nan 8.150 nan 0.000 0.467 15 G N -0.553 107.714 108.800 -0.889 0.000 2.551 15 G HA2 -0.033 3.932 3.960 0.007 0.000 0.216 15 G HA3 -0.033 3.932 3.960 0.007 0.000 0.216 15 G C 1.301 176.113 174.900 -0.147 0.000 1.137 15 G CA 0.918 45.691 45.100 -0.546 0.000 0.798 15 G HN 0.527 nan 8.290 nan 0.000 0.536 16 E N 0.460 120.652 120.200 -0.014 0.000 2.110 16 E HA -0.105 4.250 4.350 0.007 0.000 0.193 16 E C 2.411 179.051 176.600 0.067 0.000 0.988 16 E CA 1.006 57.486 56.400 0.134 0.000 0.804 16 E CB -0.474 29.364 29.700 0.229 0.000 0.745 16 E HN 0.104 nan 8.360 nan 0.000 0.458 17 V N -0.310 119.626 119.914 0.037 0.000 2.407 17 V HA -0.232 3.893 4.120 0.007 0.000 0.248 17 V C 2.040 178.048 176.094 -0.143 0.000 1.055 17 V CA 2.359 64.674 62.300 0.024 0.000 1.049 17 V CB -0.433 31.466 31.823 0.126 0.000 0.662 17 V HN 0.312 nan 8.190 nan 0.000 0.455 18 S N -0.223 115.337 115.700 -0.234 0.000 2.368 18 S HA -0.110 4.364 4.470 0.007 0.000 0.224 18 S C 1.921 176.219 174.600 -0.503 0.000 1.029 18 S CA 1.439 59.385 58.200 -0.423 0.000 0.988 18 S CB -0.303 62.678 63.200 -0.365 0.000 0.838 18 S HN 0.632 nan 8.310 nan 0.000 0.462 19 R N 1.107 121.414 120.500 -0.321 0.000 2.105 19 R HA -0.086 4.258 4.340 0.007 0.000 0.239 19 R C 2.409 178.379 176.300 -0.550 0.000 1.135 19 R CA 1.249 57.087 56.100 -0.435 0.000 0.967 19 R CB -0.276 29.871 30.300 -0.255 0.000 0.861 19 R HN 0.535 nan 8.270 nan 0.000 0.442 20 Q N 0.210 119.807 119.800 -0.338 0.000 2.187 20 Q HA -0.021 4.323 4.340 0.007 0.000 0.199 20 Q C 2.185 178.089 176.000 -0.160 0.000 0.957 20 Q CA 0.811 56.478 55.803 -0.227 0.000 0.857 20 Q CB 0.057 28.800 28.738 0.009 0.000 0.929 20 Q HN 0.371 nan 8.270 nan 0.000 0.453 21 I N 0.202 120.635 120.570 -0.228 0.000 2.127 21 I HA -0.285 3.889 4.170 0.007 0.000 0.241 21 I C 1.823 177.770 176.117 -0.284 0.000 1.075 21 I CA 1.272 62.435 61.300 -0.228 0.000 1.334 21 I CB -0.250 37.543 38.000 -0.346 0.000 1.040 21 I HN 0.102 nan 8.210 nan 0.000 0.405 22 F N 0.997 120.708 119.950 -0.398 0.000 2.126 22 F HA -0.263 4.269 4.527 0.008 0.000 0.299 22 F C 2.585 178.178 175.800 -0.346 0.000 1.096 22 F CA 1.354 59.057 58.000 -0.495 0.000 1.255 22 F CB -1.202 37.356 39.000 -0.736 0.000 0.997 22 F HN 0.037 nan 8.300 nan 0.000 0.479 23 A N -1.116 121.634 122.820 -0.116 0.000 1.877 23 A HA -0.259 4.065 4.320 0.007 0.000 0.216 23 A C 2.155 179.731 177.584 -0.013 0.000 1.186 23 A CA 1.536 53.535 52.037 -0.063 0.000 0.620 23 A CB -1.538 17.399 19.000 -0.105 0.000 0.822 23 A HN 0.467 nan 8.150 nan 0.000 0.443 24 Y N 0.381 120.621 120.300 -0.101 0.000 2.165 24 Y HA -0.138 4.416 4.550 0.008 0.000 0.286 24 Y C 2.619 178.444 175.900 -0.124 0.000 1.155 24 Y CA 1.580 59.636 58.100 -0.073 0.000 1.164 24 Y CB -0.210 38.218 38.460 -0.054 0.000 0.978 24 Y HN 0.319 nan 8.280 nan 0.000 0.513 25 A N -0.487 122.221 122.820 -0.186 0.000 2.066 25 A HA 0.165 4.489 4.320 0.007 0.000 0.218 25 A C 1.888 179.268 177.584 -0.339 0.000 1.157 25 A CA 1.096 52.907 52.037 -0.377 0.000 0.670 25 A CB -1.304 17.142 19.000 -0.925 0.000 0.804 25 A HN 0.923 nan 8.150 nan 0.000 0.453 26 G N -1.189 107.465 108.800 -0.243 0.000 2.160 26 G HA2 -0.248 3.716 3.960 0.007 0.000 0.244 26 G HA3 -0.248 3.716 3.960 0.007 0.000 0.244 26 G C 0.045 174.863 174.900 -0.137 0.000 1.022 26 G CA 0.517 45.524 45.100 -0.155 0.000 0.741 26 G HN 0.867 nan 8.290 nan 0.000 0.508 27 Q N 0.324 120.011 119.800 -0.189 0.000 2.296 27 Q HA 0.574 4.918 4.340 0.007 0.000 0.257 27 Q C 0.466 176.436 176.000 -0.050 0.000 0.942 27 Q CA -0.377 55.348 55.803 -0.131 0.000 0.939 27 Q CB 0.693 29.277 28.738 -0.257 0.000 1.198 27 Q HN 0.496 nan 8.270 nan 0.000 0.429 28 Q N 3.039 122.828 119.800 -0.019 0.000 2.337 28 Q HA 0.261 4.606 4.340 0.007 0.000 0.270 28 Q C -1.310 174.654 176.000 -0.060 0.000 1.002 28 Q CA 0.050 55.830 55.803 -0.038 0.000 0.888 28 Q CB 0.336 29.066 28.738 -0.013 0.000 1.222 28 Q HN 0.727 nan 8.270 nan 0.000 0.400 29 Y N -0.744 119.347 120.300 -0.348 0.000 2.609 29 Y HA 0.371 4.925 4.550 0.007 0.000 0.336 29 Y C -1.564 174.205 175.900 -0.218 0.000 1.129 29 Y CA -1.421 56.434 58.100 -0.409 0.000 1.040 29 Y CB 1.010 38.784 38.460 -1.144 0.000 1.310 29 Y HN 0.568 nan 8.280 nan 0.000 0.460 30 E N 1.838 121.939 120.200 -0.164 0.000 2.152 30 E HA 0.104 4.458 4.350 0.007 0.000 0.285 30 E C -1.133 175.408 176.600 -0.097 0.000 1.043 30 E CA -0.497 55.795 56.400 -0.180 0.000 0.839 30 E CB 0.544 30.214 29.700 -0.049 0.000 1.069 30 E HN 0.660 nan 8.360 nan 0.000 0.399 31 D N 4.323 124.574 120.400 -0.249 0.000 2.508 31 D HA 0.019 4.663 4.640 0.007 0.000 0.224 31 D C -0.644 175.689 176.300 0.054 0.000 1.171 31 D CA -0.195 53.824 54.000 0.032 0.000 1.006 31 D CB -0.322 40.487 40.800 0.015 0.000 1.073 31 D HN 0.303 nan 8.370 nan 0.000 0.513 32 N N 2.600 121.332 118.700 0.053 0.000 2.399 32 N HA 0.078 4.822 4.740 0.007 0.000 0.259 32 N C -0.722 174.795 175.510 0.012 0.000 1.160 32 N CA -0.096 52.964 53.050 0.016 0.000 0.946 32 N CB 0.205 38.681 38.487 -0.018 0.000 1.156 32 N HN 0.199 nan 8.380 nan 0.000 0.489 33 R N 1.883 122.399 120.500 0.026 0.000 2.393 33 R HA 0.462 4.806 4.340 0.007 0.000 0.310 33 R C -0.732 175.569 176.300 0.001 0.000 0.968 33 R CA -0.976 55.137 56.100 0.021 0.000 0.867 33 R CB 1.748 32.088 30.300 0.067 0.000 1.124 33 R HN 0.324 nan 8.270 nan 0.000 0.450 34 V N 1.508 121.394 119.914 -0.046 0.000 2.513 34 V HA 0.524 4.648 4.120 0.007 0.000 0.299 34 V C 0.209 176.373 176.094 0.118 0.000 1.035 34 V CA -0.384 61.926 62.300 0.017 0.000 0.889 34 V CB 1.868 33.686 31.823 -0.008 0.000 0.988 34 V HN 0.928 nan 8.190 nan 0.000 0.440 35 T N 2.168 116.807 114.554 0.142 0.000 2.882 35 T HA 0.276 4.630 4.350 0.007 0.000 0.287 35 T C 0.940 175.769 174.700 0.215 0.000 1.014 35 T CA 0.082 62.272 62.100 0.149 0.000 1.049 35 T CB 1.275 70.201 68.868 0.097 0.000 1.001 35 T HN 0.823 nan 8.240 nan 0.000 0.525 36 Q N 0.225 120.104 119.800 0.133 0.000 2.156 36 Q HA -0.248 4.097 4.340 0.007 0.000 0.211 36 Q C 1.925 178.023 176.000 0.164 0.000 0.995 36 Q CA 2.341 58.204 55.803 0.100 0.000 0.877 36 Q CB -0.120 28.620 28.738 0.003 0.000 0.920 36 Q HN 0.771 nan 8.270 nan 0.000 0.416 37 E N -0.079 120.196 120.200 0.124 0.000 2.112 37 E HA -0.100 4.254 4.350 0.007 0.000 0.190 37 E C 1.778 178.448 176.600 0.118 0.000 0.979 37 E CA 0.738 57.197 56.400 0.099 0.000 0.814 37 E CB 0.031 29.769 29.700 0.064 0.000 0.762 37 E HN 0.342 nan 8.360 nan 0.000 0.460 38 Q N -0.538 119.351 119.800 0.149 0.000 2.297 38 Q HA -0.087 4.257 4.340 0.007 0.000 0.204 38 Q C 1.718 177.848 176.000 0.215 0.000 0.962 38 Q CA 0.568 56.459 55.803 0.147 0.000 0.879 38 Q CB -0.188 28.634 28.738 0.140 0.000 0.947 38 Q HN 0.478 nan 8.270 nan 0.000 0.462 39 W N 2.475 123.830 121.300 0.092 0.000 2.333 39 W HA -0.147 4.518 4.660 0.007 0.000 0.316 39 W C -1.258 175.310 176.519 0.082 0.000 1.215 39 W CA 1.027 58.445 57.345 0.121 0.000 1.278 39 W CB -1.078 28.542 29.460 0.267 0.000 1.154 39 W HN 0.088 nan 8.180 nan 0.000 0.486 40 P HA -0.281 nan 4.420 nan 0.000 0.219 40 P C 1.664 178.784 177.300 -0.301 0.000 1.161 40 P CA 3.640 66.535 63.100 -0.341 0.000 0.909 40 P CB -0.616 31.007 31.700 -0.128 0.000 0.793 41 A N -1.352 121.375 122.820 -0.154 0.000 1.898 41 A HA -0.156 4.169 4.320 0.007 0.000 0.216 41 A C 2.139 179.646 177.584 -0.128 0.000 1.181 41 A CA 1.354 53.324 52.037 -0.111 0.000 0.620 41 A CB -1.590 17.384 19.000 -0.042 0.000 0.819 41 A HN 0.153 nan 8.150 nan 0.000 0.442 42 L N 0.176 121.336 121.223 -0.105 0.000 2.042 42 L HA -0.156 4.189 4.340 0.007 0.000 0.210 42 L C 2.268 178.999 176.870 -0.232 0.000 1.076 42 L CA 2.599 57.404 54.840 -0.057 0.000 0.749 42 L CB -0.605 41.547 42.059 0.155 0.000 0.893 42 L HN 0.474 nan 8.230 nan 0.000 0.432 43 K N -0.406 119.600 120.400 -0.656 0.000 2.026 43 K HA -0.266 4.058 4.320 0.007 0.000 0.208 43 K C 2.105 178.505 176.600 -0.334 0.000 1.048 43 K CA 1.811 57.652 56.287 -0.744 0.000 0.929 43 K CB -0.228 31.511 32.500 -1.268 0.000 0.713 43 K HN 0.544 nan 8.250 nan 0.000 0.439 44 E N -0.324 119.710 120.200 -0.276 0.000 2.333 44 E HA -0.134 4.220 4.350 0.007 0.000 0.198 44 E C 1.206 177.737 176.600 -0.115 0.000 1.007 44 E CA 1.021 57.325 56.400 -0.160 0.000 0.845 44 E CB 0.102 29.723 29.700 -0.133 0.000 0.766 44 E HN 0.187 nan 8.360 nan 0.000 0.507 45 T N -0.569 113.918 114.554 -0.112 0.000 3.035 45 T HA -0.093 4.262 4.350 0.007 0.000 0.268 45 T C 0.960 175.616 174.700 -0.075 0.000 1.109 45 T CA 0.924 62.981 62.100 -0.071 0.000 1.119 45 T CB -0.465 68.379 68.868 -0.041 0.000 0.900 45 T HN 0.449 nan 8.240 nan 0.000 0.503 46 C N 0.343 119.587 119.300 -0.093 0.000 4.326 46 C HA -0.256 4.208 4.460 0.007 0.000 0.284 46 C C 2.345 177.251 174.990 -0.140 0.000 1.419 46 C CA -0.190 58.769 59.018 -0.100 0.000 1.920 46 C CB -2.487 25.202 27.740 -0.085 0.000 1.306 46 C HN 0.685 nan 8.230 nan 0.000 0.786 47 A N -0.032 122.706 122.820 -0.137 0.000 1.883 47 A HA 0.309 4.633 4.320 0.007 0.000 0.217 47 A C 1.408 178.670 177.584 -0.537 0.000 1.186 47 A CA 1.890 53.780 52.037 -0.244 0.000 0.624 47 A CB -0.399 18.550 19.000 -0.084 0.000 0.822 47 A HN 1.918 nan 8.150 nan 0.000 0.444 48 A N -0.040 122.537 122.820 -0.405 0.000 2.409 48 A HA 0.497 4.821 4.320 0.007 0.000 0.267 48 A C -1.001 176.365 177.584 -0.363 0.000 1.127 48 A CA -1.001 50.745 52.037 -0.485 0.000 0.795 48 A CB -0.001 19.063 19.000 0.107 0.000 1.061 48 A HN 0.225 nan 8.150 nan 0.000 0.502 49 P HA -0.153 nan 4.420 nan 0.000 0.216 49 P C 0.350 177.297 177.300 -0.588 0.000 1.153 49 P CA 1.639 64.364 63.100 -0.626 0.000 0.858 49 P CB -0.007 31.155 31.700 -0.897 0.000 0.789 50 F N -2.971 116.981 119.950 0.004 0.000 2.708 50 F HA 0.451 4.982 4.527 0.008 0.000 0.300 50 F C 1.430 177.280 175.800 0.082 0.000 1.118 50 F CA -0.130 57.892 58.000 0.036 0.000 1.307 50 F CB -0.011 39.014 39.000 0.042 0.000 0.986 50 F HN -0.073 nan 8.300 nan 0.000 0.522 51 G N 0.816 109.728 108.800 0.187 0.000 2.153 51 G HA2 -0.249 3.715 3.960 0.007 0.000 0.252 51 G HA3 -0.249 3.715 3.960 0.007 0.000 0.252 51 G C -0.112 175.056 174.900 0.447 0.000 0.994 51 G CA -0.024 45.222 45.100 0.243 0.000 0.698 51 G HN 0.440 nan 8.290 nan 0.000 0.521 52 Q N -1.261 118.791 119.800 0.419 0.000 2.456 52 Q HA 0.731 5.075 4.340 0.007 0.000 0.284 52 Q C -0.244 175.919 176.000 0.270 0.000 1.061 52 Q CA -1.013 55.010 55.803 0.367 0.000 0.799 52 Q CB 1.983 30.892 28.738 0.285 0.000 1.445 52 Q HN 0.251 nan 8.270 nan 0.000 0.411 53 L N 1.634 122.885 121.223 0.047 0.000 2.334 53 L HA 0.649 4.993 4.340 0.007 0.000 0.270 53 L C -2.113 174.888 176.870 0.218 0.000 1.018 53 L CA -2.004 52.859 54.840 0.038 0.000 0.811 53 L CB 0.888 42.686 42.059 -0.435 0.000 1.271 53 L HN 0.408 nan 8.230 nan 0.000 0.443 54 P HA 0.368 nan 4.420 nan 0.000 0.278 54 P C -1.336 176.047 177.300 0.139 0.000 1.258 54 P CA -0.263 62.891 63.100 0.090 0.000 0.811 54 P CB 1.064 32.709 31.700 -0.092 0.000 1.063 55 F N -0.347 119.625 119.950 0.036 0.000 2.599 55 F HA 0.700 5.231 4.527 0.007 0.000 0.311 55 F C -1.791 174.033 175.800 0.040 0.000 1.076 55 F CA -1.640 56.371 58.000 0.019 0.000 0.937 55 F CB 1.013 40.012 39.000 -0.002 0.000 1.282 55 F HN 0.139 nan 8.300 nan 0.000 0.460 56 L N 2.083 123.444 121.223 0.230 0.000 2.329 56 L HA 0.601 4.945 4.340 0.007 0.000 0.279 56 L C -1.034 175.977 176.870 0.235 0.000 1.014 56 L CA -0.215 54.736 54.840 0.184 0.000 0.814 56 L CB 1.984 44.141 42.059 0.162 0.000 1.257 56 L HN 0.795 nan 8.230 nan 0.000 0.424 57 E N 3.800 124.131 120.200 0.219 0.000 2.158 57 E HA 0.526 4.880 4.350 0.007 0.000 0.271 57 E C -1.347 175.326 176.600 0.123 0.000 0.911 57 E CA -0.715 55.778 56.400 0.156 0.000 0.767 57 E CB 2.236 32.031 29.700 0.157 0.000 1.120 57 E HN 0.395 nan 8.360 nan 0.000 0.405 58 V N 3.854 123.790 119.914 0.037 0.000 2.349 58 V HA 0.101 4.225 4.120 0.007 0.000 0.284 58 V C -0.517 175.528 176.094 -0.082 0.000 1.014 58 V CA -0.787 61.485 62.300 -0.045 0.000 0.826 58 V CB 1.135 32.954 31.823 -0.007 0.000 1.009 58 V HN 0.778 nan 8.190 nan 0.000 0.431 59 D N 4.559 124.893 120.400 -0.110 0.000 2.697 59 D HA -0.201 4.443 4.640 0.007 0.000 0.235 59 D C 1.449 177.726 176.300 -0.039 0.000 1.167 59 D CA 1.726 55.683 54.000 -0.073 0.000 0.656 59 D CB -0.987 39.769 40.800 -0.073 0.000 1.025 59 D HN 1.313 nan 8.370 nan 0.000 0.419 60 G N -0.664 108.126 108.800 -0.017 0.000 2.257 60 G HA2 -0.413 3.551 3.960 0.007 0.000 0.267 60 G HA3 -0.413 3.551 3.960 0.007 0.000 0.267 60 G C 0.403 175.296 174.900 -0.011 0.000 0.984 60 G CA 1.008 46.107 45.100 -0.001 0.000 0.626 60 G HN 0.526 nan 8.290 nan 0.000 0.540 61 K N 0.832 121.213 120.400 -0.031 0.000 2.249 61 K HA 0.490 4.815 4.320 0.007 0.000 0.280 61 K C 0.281 176.852 176.600 -0.049 0.000 1.033 61 K CA -0.208 56.046 56.287 -0.055 0.000 0.946 61 K CB 1.028 33.483 32.500 -0.075 0.000 1.005 61 K HN 0.180 nan 8.250 nan 0.000 0.469 62 K N 2.127 122.483 120.400 -0.073 0.000 2.172 62 K HA 0.362 4.686 4.320 0.007 0.000 0.276 62 K C -0.982 175.557 176.600 -0.102 0.000 1.013 62 K CA -0.755 55.493 56.287 -0.065 0.000 0.913 62 K CB 0.814 33.199 32.500 -0.192 0.000 1.055 62 K HN 0.245 nan 8.250 nan 0.000 0.461 63 L N 2.345 123.545 121.223 -0.039 0.000 2.441 63 L HA 0.515 4.859 4.340 0.007 0.000 0.270 63 L C -1.081 175.806 176.870 0.029 0.000 0.973 63 L CA -0.173 54.624 54.840 -0.072 0.000 0.842 63 L CB 1.471 43.439 42.059 -0.152 0.000 1.239 63 L HN 0.765 nan 8.230 nan 0.000 0.406 64 A N 3.447 126.266 122.820 -0.001 0.000 2.242 64 A HA 0.847 5.171 4.320 0.007 0.000 0.304 64 A C -0.749 176.933 177.584 0.163 0.000 1.100 64 A CA -0.185 51.916 52.037 0.107 0.000 0.860 64 A CB 0.564 19.586 19.000 0.037 0.000 1.168 64 A HN 0.770 nan 8.150 nan 0.000 0.503 65 Q N -0.787 119.129 119.800 0.194 0.000 2.804 65 Q HA -0.131 4.213 4.340 0.007 0.000 0.164 65 Q C 1.001 177.043 176.000 0.070 0.000 1.455 65 Q CA 0.709 56.598 55.803 0.143 0.000 0.430 65 Q CB -1.600 27.233 28.738 0.158 0.000 0.615 65 Q HN 1.476 nan 8.270 nan 0.000 0.320 66 S N 1.633 117.352 115.700 0.033 0.000 2.365 66 S HA -0.255 4.219 4.470 0.007 0.000 0.225 66 S C 1.208 175.849 174.600 0.068 0.000 1.039 66 S CA 1.947 60.153 58.200 0.010 0.000 1.033 66 S CB -0.212 62.982 63.200 -0.010 0.000 0.887 66 S HN 0.724 nan 8.310 nan 0.000 0.447 67 H N 1.797 120.840 119.070 -0.045 0.000 2.436 67 H HA 0.449 5.009 4.556 0.006 0.000 0.294 67 H C 2.541 177.805 175.328 -0.107 0.000 1.048 67 H CA 0.624 56.635 56.048 -0.062 0.000 1.353 67 H CB -1.004 28.837 29.762 0.130 0.000 1.414 67 H HN 0.564 nan 8.280 nan 0.000 0.536 68 A N 0.684 123.561 122.820 0.095 0.000 1.933 68 A HA -0.112 4.212 4.320 0.007 0.000 0.218 68 A C 2.455 180.042 177.584 0.004 0.000 1.175 68 A CA 1.366 53.438 52.037 0.059 0.000 0.628 68 A CB -0.731 18.317 19.000 0.080 0.000 0.814 68 A HN 0.324 nan 8.150 nan 0.000 0.444 69 I N -0.351 120.199 120.570 -0.033 0.000 2.202 69 I HA -0.248 3.926 4.170 0.007 0.000 0.242 69 I C 2.988 178.990 176.117 -0.193 0.000 1.091 69 I CA 1.052 62.322 61.300 -0.052 0.000 1.368 69 I CB -0.364 37.600 38.000 -0.059 0.000 1.058 69 I HN 0.338 nan 8.210 nan 0.000 0.410 70 A N 0.788 123.358 122.820 -0.418 0.000 1.908 70 A HA -0.264 4.060 4.320 0.007 0.000 0.218 70 A C 2.435 179.443 177.584 -0.961 0.000 1.181 70 A CA 2.011 53.540 52.037 -0.846 0.000 0.627 70 A CB -0.692 17.476 19.000 -1.387 0.000 0.818 70 A HN 0.385 nan 8.150 nan 0.000 0.445 71 R N -1.708 118.382 120.500 -0.684 0.000 2.075 71 R HA -0.133 4.211 4.340 0.007 0.000 0.232 71 R C 1.966 178.156 176.300 -0.183 0.000 1.126 71 R CA 1.746 57.656 56.100 -0.316 0.000 0.963 71 R CB -0.472 29.826 30.300 -0.004 0.000 0.858 71 R HN 0.486 nan 8.270 nan 0.000 0.435 72 F N 1.273 121.084 119.950 -0.232 0.000 2.069 72 F HA -0.165 4.366 4.527 0.007 0.000 0.298 72 F C 1.701 177.344 175.800 -0.261 0.000 1.113 72 F CA 1.631 59.524 58.000 -0.178 0.000 1.214 72 F CB -0.392 38.534 39.000 -0.124 0.000 0.978 72 F HN -0.015 nan 8.300 nan 0.000 0.474 73 L N 0.033 120.999 121.223 -0.429 0.000 2.056 73 L HA -0.154 4.191 4.340 0.007 0.000 0.207 73 L C 2.809 179.350 176.870 -0.549 0.000 1.078 73 L CA 1.134 55.599 54.840 -0.625 0.000 0.749 73 L CB -1.261 40.493 42.059 -0.508 0.000 0.901 73 L HN 0.277 nan 8.230 nan 0.000 0.433 74 A N 0.158 122.741 122.820 -0.396 0.000 1.933 74 A HA -0.188 4.137 4.320 0.007 0.000 0.218 74 A C 2.387 179.865 177.584 -0.177 0.000 1.175 74 A CA 1.387 53.309 52.037 -0.191 0.000 0.628 74 A CB -0.416 18.537 19.000 -0.078 0.000 0.814 74 A HN 0.321 nan 8.150 nan 0.000 0.444 75 R N -0.469 119.873 120.500 -0.265 0.000 2.092 75 R HA -0.068 4.277 4.340 0.007 0.000 0.231 75 R C 1.949 178.041 176.300 -0.347 0.000 1.119 75 R CA 1.175 57.138 56.100 -0.229 0.000 0.970 75 R CB -0.196 29.989 30.300 -0.192 0.000 0.864 75 R HN 0.460 nan 8.270 nan 0.000 0.440 76 E N 0.159 119.970 120.200 -0.648 0.000 2.118 76 E HA -0.160 4.195 4.350 0.007 0.000 0.195 76 E C 1.255 177.487 176.600 -0.613 0.000 0.992 76 E CA 1.296 57.221 56.400 -0.791 0.000 0.804 76 E CB -0.026 28.878 29.700 -1.327 0.000 0.741 76 E HN 0.419 nan 8.360 nan 0.000 0.458 77 F N 0.223 120.080 119.950 -0.155 0.000 2.639 77 F HA 0.184 4.715 4.527 0.007 0.000 0.302 77 F C 0.256 176.037 175.800 -0.032 0.000 1.097 77 F CA -0.664 57.288 58.000 -0.080 0.000 1.294 77 F CB 0.571 39.515 39.000 -0.094 0.000 1.027 77 F HN -0.294 nan 8.300 nan 0.000 0.550 78 K N 0.769 121.206 120.400 0.062 0.000 3.117 78 K HA -0.171 4.153 4.320 0.007 0.000 0.269 78 K C -0.025 176.607 176.600 0.054 0.000 1.098 78 K CA 0.456 56.771 56.287 0.046 0.000 0.785 78 K CB -2.285 30.250 32.500 0.059 0.000 1.242 78 K HN 0.454 nan 8.250 nan 0.000 0.491 79 L N -0.802 120.457 121.223 0.061 0.000 2.857 79 L HA 0.198 4.542 4.340 0.007 0.000 0.249 79 L C 1.495 178.437 176.870 0.119 0.000 1.172 79 L CA -0.071 54.802 54.840 0.054 0.000 0.980 79 L CB 0.116 42.221 42.059 0.076 0.000 1.299 79 L HN 0.274 nan 8.230 nan 0.000 0.535 80 N N 0.494 119.255 118.700 0.101 0.000 2.236 80 N HA 0.133 4.877 4.740 0.007 0.000 0.196 80 N C 0.340 175.869 175.510 0.032 0.000 1.114 80 N CA 0.659 53.802 53.050 0.155 0.000 0.859 80 N CB 0.838 39.410 38.487 0.142 0.000 0.982 80 N HN 0.310 nan 8.380 nan 0.000 0.493 81 G N 0.911 109.705 108.800 -0.009 0.000 2.402 81 G HA2 -0.087 3.877 3.960 0.007 0.000 0.666 81 G HA3 -0.087 3.877 3.960 0.007 0.000 0.666 81 G C -0.346 174.548 174.900 -0.011 0.000 1.402 81 G CA -0.681 44.401 45.100 -0.029 0.000 0.920 81 G HN 0.124 nan 8.290 nan 0.000 0.651 82 K N -0.692 119.702 120.400 -0.010 0.000 2.356 82 K HA 0.231 4.555 4.320 0.007 0.000 0.195 82 K C 1.462 178.075 176.600 0.022 0.000 1.037 82 K CA 1.290 57.577 56.287 0.001 0.000 1.014 82 K CB 0.392 32.886 32.500 -0.009 0.000 0.815 82 K HN 0.868 nan 8.250 nan 0.000 0.507 83 T N -4.180 110.400 114.554 0.043 0.000 2.907 83 T HA 0.553 4.907 4.350 0.007 0.000 0.290 83 T C 1.083 175.835 174.700 0.086 0.000 1.066 83 T CA -0.528 61.614 62.100 0.069 0.000 1.012 83 T CB 1.849 70.777 68.868 0.100 0.000 1.184 83 T HN -0.086 nan 8.240 nan 0.000 0.522 84 A N 0.401 123.283 122.820 0.102 0.000 1.917 84 A HA -0.049 4.275 4.320 0.007 0.000 0.219 84 A C 2.013 179.697 177.584 0.166 0.000 1.182 84 A CA 1.530 53.635 52.037 0.114 0.000 0.633 84 A CB -1.452 17.619 19.000 0.118 0.000 0.819 84 A HN 0.928 nan 8.150 nan 0.000 0.448 85 W N 0.801 122.099 121.300 -0.002 0.000 2.358 85 W HA -0.170 4.493 4.660 0.004 0.000 0.303 85 W C 1.909 178.427 176.519 -0.003 0.000 1.208 85 W CA 1.826 59.169 57.345 -0.004 0.000 1.274 85 W CB -0.137 29.315 29.460 -0.013 0.000 1.138 85 W HN 0.560 nan 8.180 nan 0.000 0.515 86 E N 0.243 120.500 120.200 0.095 0.000 2.110 86 E HA -0.241 4.113 4.350 0.007 0.000 0.193 86 E C 1.844 178.394 176.600 -0.084 0.000 0.988 86 E CA 1.476 57.859 56.400 -0.027 0.000 0.804 86 E CB -0.428 29.280 29.700 0.013 0.000 0.745 86 E HN 0.445 nan 8.360 nan 0.000 0.458 87 E N 0.614 120.792 120.200 -0.038 0.000 2.118 87 E HA -0.196 4.158 4.350 0.007 0.000 0.195 87 E C 2.070 178.624 176.600 -0.077 0.000 0.992 87 E CA 0.991 57.372 56.400 -0.031 0.000 0.804 87 E CB -0.109 29.599 29.700 0.013 0.000 0.741 87 E HN 0.226 nan 8.360 nan 0.000 0.458 88 A N 1.063 123.799 122.820 -0.140 0.000 1.929 88 A HA -0.156 4.168 4.320 0.007 0.000 0.216 88 A C 2.099 179.522 177.584 -0.270 0.000 1.176 88 A CA 0.864 52.781 52.037 -0.201 0.000 0.628 88 A CB -0.111 18.729 19.000 -0.267 0.000 0.816 88 A HN 0.073 nan 8.150 nan 0.000 0.444 89 Q N -0.171 119.418 119.800 -0.352 0.000 2.119 89 Q HA -0.080 4.264 4.340 0.007 0.000 0.201 89 Q C 2.309 178.237 176.000 -0.120 0.000 0.972 89 Q CA 1.420 57.087 55.803 -0.227 0.000 0.847 89 Q CB -0.731 27.873 28.738 -0.223 0.000 0.903 89 Q HN 0.471 nan 8.270 nan 0.000 0.433 90 V N 1.860 121.673 119.914 -0.168 0.000 2.287 90 V HA -0.296 3.828 4.120 0.007 0.000 0.248 90 V C 2.171 178.101 176.094 -0.274 0.000 1.053 90 V CA 2.070 64.210 62.300 -0.267 0.000 1.027 90 V CB -0.770 30.868 31.823 -0.308 0.000 0.646 90 V HN 0.491 nan 8.190 nan 0.000 0.447 91 N N -0.684 117.930 118.700 -0.142 0.000 2.166 91 N HA -0.203 4.542 4.740 0.007 0.000 0.186 91 N C 2.113 177.583 175.510 -0.067 0.000 1.019 91 N CA 1.269 54.286 53.050 -0.055 0.000 0.856 91 N CB -0.073 38.412 38.487 -0.003 0.000 0.993 91 N HN 0.389 nan 8.380 nan 0.000 0.426 92 S N 0.319 115.959 115.700 -0.100 0.000 2.356 92 S HA -0.061 4.413 4.470 0.007 0.000 0.223 92 S C 1.852 176.385 174.600 -0.112 0.000 1.032 92 S CA 0.687 58.838 58.200 -0.081 0.000 1.005 92 S CB -0.330 62.830 63.200 -0.068 0.000 0.867 92 S HN 0.367 nan 8.310 nan 0.000 0.449 93 L N 0.631 121.718 121.223 -0.226 0.000 2.109 93 L HA 0.002 4.346 4.340 0.007 0.000 0.207 93 L C 2.628 179.419 176.870 -0.131 0.000 1.086 93 L CA 1.314 55.949 54.840 -0.341 0.000 0.760 93 L CB -0.738 40.926 42.059 -0.660 0.000 0.910 93 L HN 0.459 nan 8.230 nan 0.000 0.437 94 A N -0.509 122.215 122.820 -0.160 0.000 1.930 94 A HA -0.217 4.108 4.320 0.007 0.000 0.217 94 A C 1.757 179.462 177.584 0.203 0.000 1.175 94 A CA 1.758 53.768 52.037 -0.046 0.000 0.627 94 A CB -0.410 18.416 19.000 -0.290 0.000 0.815 94 A HN 0.392 nan 8.150 nan 0.000 0.443 95 D N -1.072 119.407 120.400 0.131 0.000 2.183 95 D HA -0.098 4.546 4.640 0.007 0.000 0.203 95 D C 2.055 178.406 176.300 0.086 0.000 0.969 95 D CA 1.448 55.528 54.000 0.133 0.000 0.842 95 D CB -0.237 40.611 40.800 0.079 0.000 0.957 95 D HN 0.489 nan 8.370 nan 0.000 0.484 96 Q N -0.620 119.224 119.800 0.074 0.000 2.119 96 Q HA -0.166 4.178 4.340 0.007 0.000 0.201 96 Q C 1.838 177.847 176.000 0.016 0.000 0.972 96 Q CA 1.014 56.874 55.803 0.094 0.000 0.847 96 Q CB -0.464 28.360 28.738 0.144 0.000 0.903 96 Q HN 0.331 nan 8.270 nan 0.000 0.433 97 Y N 0.953 121.154 120.300 -0.164 0.000 2.181 97 Y HA -0.161 4.393 4.550 0.006 0.000 0.288 97 Y C 1.604 177.425 175.900 -0.133 0.000 1.146 97 Y CA 1.706 59.565 58.100 -0.403 0.000 1.164 97 Y CB -0.104 38.323 38.460 -0.055 0.000 0.982 97 Y HN 0.072 nan 8.280 nan 0.000 0.515 98 K N -0.231 120.143 120.400 -0.043 0.000 2.063 98 K HA -0.197 4.127 4.320 0.007 0.000 0.208 98 K C 1.664 178.184 176.600 -0.133 0.000 1.048 98 K CA 1.697 57.895 56.287 -0.148 0.000 0.928 98 K CB -0.236 32.214 32.500 -0.083 0.000 0.713 98 K HN 0.332 nan 8.250 nan 0.000 0.442 99 D N -0.103 120.259 120.400 -0.063 0.000 2.144 99 D HA -0.167 4.477 4.640 0.007 0.000 0.200 99 D C 1.711 177.996 176.300 -0.027 0.000 0.978 99 D CA 0.895 54.877 54.000 -0.030 0.000 0.833 99 D CB -0.347 40.470 40.800 0.028 0.000 0.961 99 D HN 0.223 nan 8.370 nan 0.000 0.470 100 Y N 1.930 122.114 120.300 -0.192 0.000 2.097 100 Y HA -0.251 4.303 4.550 0.006 0.000 0.282 100 Y C 2.351 178.212 175.900 -0.066 0.000 1.152 100 Y CA 1.833 59.834 58.100 -0.165 0.000 1.136 100 Y CB -0.492 37.660 38.460 -0.513 0.000 0.975 100 Y HN -0.162 nan 8.280 nan 0.000 0.498 101 S N -0.056 115.415 115.700 -0.381 0.000 2.370 101 S HA -0.221 4.253 4.470 0.007 0.000 0.226 101 S C 2.113 176.572 174.600 -0.236 0.000 1.033 101 S CA 1.471 59.451 58.200 -0.368 0.000 1.011 101 S CB -0.547 62.446 63.200 -0.345 0.000 0.852 101 S HN 0.596 nan 8.310 nan 0.000 0.457 102 S N 1.481 117.068 115.700 -0.188 0.000 2.356 102 S HA -0.131 4.344 4.470 0.007 0.000 0.223 102 S C 1.832 176.348 174.600 -0.140 0.000 1.032 102 S CA 1.043 59.154 58.200 -0.148 0.000 1.005 102 S CB -0.343 62.793 63.200 -0.108 0.000 0.867 102 S HN 0.556 nan 8.310 nan 0.000 0.449 103 E N 1.147 121.273 120.200 -0.123 0.000 2.077 103 E HA -0.086 4.268 4.350 0.007 0.000 0.193 103 E C 2.114 178.635 176.600 -0.131 0.000 0.989 103 E CA 1.088 57.432 56.400 -0.093 0.000 0.800 103 E CB -0.192 29.486 29.700 -0.036 0.000 0.746 103 E HN 0.529 nan 8.360 nan 0.000 0.452 104 A N 0.869 123.559 122.820 -0.216 0.000 2.169 104 A HA -0.027 4.297 4.320 0.007 0.000 0.212 104 A C 1.902 179.327 177.584 -0.265 0.000 1.153 104 A CA 0.340 52.220 52.037 -0.262 0.000 0.756 104 A CB -0.206 18.555 19.000 -0.398 0.000 0.813 104 A HN 0.040 nan 8.150 nan 0.000 0.471 105 R N 0.418 120.809 120.500 -0.182 0.000 2.103 105 R HA -0.133 4.211 4.340 0.007 0.000 0.242 105 R C -0.992 175.172 176.300 -0.226 0.000 1.142 105 R CA 2.089 58.066 56.100 -0.205 0.000 0.960 105 R CB -1.048 29.036 30.300 -0.359 0.000 0.858 105 R HN 0.371 nan 8.270 nan 0.000 0.439 106 P HA -0.185 nan 4.420 nan 0.000 0.215 106 P C 0.622 177.931 177.300 0.014 0.000 1.153 106 P CA 1.154 64.218 63.100 -0.060 0.000 0.853 106 P CB -0.209 31.470 31.700 -0.035 0.000 0.788 107 Y N -0.408 119.798 120.300 -0.157 0.000 2.133 107 Y HA -0.149 4.405 4.550 0.007 0.000 0.287 107 Y C 2.145 177.966 175.900 -0.131 0.000 1.134 107 Y CA 1.472 59.459 58.100 -0.188 0.000 1.133 107 Y CB -1.190 37.092 38.460 -0.297 0.000 0.987 107 Y HN -0.160 nan 8.280 nan 0.000 0.502 108 F N -1.795 118.061 119.950 -0.157 0.000 2.216 108 F HA -0.286 4.246 4.527 0.007 0.000 0.300 108 F C 1.916 177.599 175.800 -0.195 0.000 1.085 108 F CA 0.648 58.481 58.000 -0.278 0.000 1.326 108 F CB -0.486 38.465 39.000 -0.081 0.000 1.027 108 F HN 0.113 nan 8.300 nan 0.000 0.497 109 Y N 0.223 120.451 120.300 -0.120 0.000 2.200 109 Y HA -0.168 4.387 4.550 0.008 0.000 0.290 109 Y C 2.442 178.198 175.900 -0.241 0.000 1.137 109 Y CA 0.497 58.501 58.100 -0.160 0.000 1.163 109 Y CB -1.204 37.254 38.460 -0.004 0.000 0.988 109 Y HN -0.006 nan 8.280 nan 0.000 0.518 110 A N -0.758 122.028 122.820 -0.057 0.000 1.873 110 A HA -0.100 4.225 4.320 0.007 0.000 0.215 110 A C 2.505 179.954 177.584 -0.224 0.000 1.186 110 A CA 1.658 53.627 52.037 -0.113 0.000 0.616 110 A CB -1.161 17.803 19.000 -0.059 0.000 0.823 110 A HN 0.202 nan 8.150 nan 0.000 0.442 111 V N -0.125 119.569 119.914 -0.366 0.000 2.287 111 V HA -0.338 3.786 4.120 0.007 0.000 0.248 111 V C 2.646 178.557 176.094 -0.305 0.000 1.053 111 V CA 2.492 64.570 62.300 -0.370 0.000 1.027 111 V CB -0.631 30.852 31.823 -0.567 0.000 0.646 111 V HN 0.594 nan 8.190 nan 0.000 0.447 112 M N -1.256 118.054 119.600 -0.483 0.000 2.319 112 M HA 0.116 4.600 4.480 0.007 0.000 0.265 112 M C 1.736 177.632 176.300 -0.674 0.000 1.068 112 M CA 1.511 56.371 55.300 -0.733 0.000 1.118 112 M CB 0.143 31.839 32.600 -1.507 0.000 1.395 112 M HN 0.587 nan 8.290 nan 0.000 0.435 113 G N -1.111 107.369 108.800 -0.534 0.000 2.481 113 G HA2 -0.223 3.741 3.960 0.007 0.000 0.200 113 G HA3 -0.223 3.741 3.960 0.007 0.000 0.200 113 G C 0.557 175.369 174.900 -0.147 0.000 1.012 113 G CA -0.176 44.758 45.100 -0.277 0.000 0.676 113 G HN 0.306 nan 8.290 nan 0.000 0.488 114 F N 2.376 122.168 119.950 -0.263 0.000 2.546 114 F HA 0.430 4.961 4.527 0.007 0.000 0.298 114 F C 1.752 177.442 175.800 -0.183 0.000 1.120 114 F CA 0.489 58.286 58.000 -0.340 0.000 1.456 114 F CB -0.660 37.876 39.000 -0.774 0.000 1.088 114 F HN 0.518 nan 8.300 nan 0.000 0.572 115 G N -0.843 108.002 108.800 0.074 0.000 2.727 115 G HA2 0.609 4.573 3.960 0.007 0.000 0.289 115 G HA3 0.609 4.573 3.960 0.007 0.000 0.289 115 G C -2.952 171.992 174.900 0.073 0.000 1.418 115 G CA -1.173 44.010 45.100 0.139 0.000 0.818 115 G HN -0.199 nan 8.290 nan 0.000 0.486 116 P HA 0.706 nan 4.420 nan 0.000 0.283 116 P C 0.009 177.333 177.300 0.039 0.000 1.271 116 P CA -0.076 63.050 63.100 0.044 0.000 0.841 116 P CB 1.940 33.666 31.700 0.043 0.000 1.122 117 G N 0.268 109.085 108.800 0.028 0.000 2.402 117 G HA2 0.054 4.019 3.960 0.007 0.000 0.666 117 G HA3 0.054 4.019 3.960 0.007 0.000 0.666 117 G C -1.655 173.263 174.900 0.029 0.000 1.402 117 G CA -0.836 44.283 45.100 0.031 0.000 0.920 117 G HN 0.715 nan 8.290 nan 0.000 0.651 118 D N 0.034 120.454 120.400 0.034 0.000 2.343 118 D HA 0.441 5.085 4.640 0.007 0.000 0.255 118 D C 1.636 177.973 176.300 0.062 0.000 1.187 118 D CA 0.116 54.138 54.000 0.036 0.000 0.875 118 D CB 1.541 42.359 40.800 0.031 0.000 1.136 118 D HN 0.350 nan 8.370 nan 0.000 0.469 119 V N 4.098 124.051 119.914 0.065 0.000 2.343 119 V HA -0.204 3.920 4.120 0.007 0.000 0.247 119 V C 2.220 178.411 176.094 0.162 0.000 1.051 119 V CA 2.134 64.508 62.300 0.123 0.000 1.036 119 V CB -0.708 31.156 31.823 0.068 0.000 0.654 119 V HN 0.783 nan 8.190 nan 0.000 0.451 120 E N 0.148 120.403 120.200 0.092 0.000 2.077 120 E HA -0.225 4.129 4.350 0.007 0.000 0.193 120 E C 2.126 178.752 176.600 0.044 0.000 0.989 120 E CA 1.946 58.384 56.400 0.063 0.000 0.800 120 E CB -0.173 29.550 29.700 0.039 0.000 0.746 120 E HN 0.628 nan 8.360 nan 0.000 0.452 121 T N 1.536 116.116 114.554 0.044 0.000 2.777 121 T HA -0.077 4.277 4.350 0.007 0.000 0.266 121 T C 1.930 176.648 174.700 0.030 0.000 1.040 121 T CA 1.080 63.198 62.100 0.030 0.000 1.141 121 T CB -0.148 68.737 68.868 0.028 0.000 0.868 121 T HN 0.154 nan 8.240 nan 0.000 0.444 122 L N 0.638 121.902 121.223 0.068 0.000 2.141 122 L HA -0.018 4.326 4.340 0.007 0.000 0.209 122 L C 2.685 179.545 176.870 -0.018 0.000 1.094 122 L CA 1.079 55.969 54.840 0.083 0.000 0.763 122 L CB -0.436 41.739 42.059 0.194 0.000 0.908 122 L HN 0.217 nan 8.230 nan 0.000 0.437 123 K N 1.322 121.671 120.400 -0.085 0.000 2.032 123 K HA -0.244 4.080 4.320 0.007 0.000 0.209 123 K C 2.201 178.707 176.600 -0.156 0.000 1.048 123 K CA 2.003 58.069 56.287 -0.367 0.000 0.927 123 K CB 0.016 32.373 32.500 -0.239 0.000 0.712 123 K HN 0.328 nan 8.250 nan 0.000 0.441 124 K N -1.008 119.351 120.400 -0.069 0.000 2.186 124 K HA -0.059 4.266 4.320 0.007 0.000 0.202 124 K C 0.935 177.512 176.600 -0.038 0.000 1.052 124 K CA 1.472 57.733 56.287 -0.043 0.000 0.965 124 K CB 0.204 32.691 32.500 -0.022 0.000 0.746 124 K HN 0.042 nan 8.250 nan 0.000 0.457 125 D N 0.435 120.817 120.400 -0.030 0.000 2.301 125 D HA 0.075 4.719 4.640 0.007 0.000 0.206 125 D C 1.749 178.034 176.300 -0.027 0.000 0.979 125 D CA 0.587 54.575 54.000 -0.021 0.000 0.874 125 D CB 0.416 41.212 40.800 -0.007 0.000 0.968 125 D HN 0.200 nan 8.370 nan 0.000 0.510 126 I N -0.813 119.737 120.570 -0.035 0.000 3.570 126 I HA 0.010 4.184 4.170 0.007 0.000 0.270 126 I C 1.855 177.937 176.117 -0.059 0.000 1.162 126 I CA 0.057 61.337 61.300 -0.034 0.000 1.413 126 I CB -0.962 37.033 38.000 -0.008 0.000 1.437 126 I HN -0.141 nan 8.210 nan 0.000 0.457 127 F N 2.592 122.375 119.950 -0.277 0.000 2.084 127 F HA -0.092 4.440 4.527 0.009 0.000 0.296 127 F C 2.304 178.030 175.800 -0.123 0.000 1.111 127 F CA 1.781 59.574 58.000 -0.344 0.000 1.224 127 F CB -0.383 38.099 39.000 -0.862 0.000 0.991 127 F HN -0.121 nan 8.300 nan 0.000 0.471 128 L N 0.231 121.265 121.223 -0.314 0.000 2.046 128 L HA -0.146 4.199 4.340 0.007 0.000 0.208 128 L C -0.478 176.299 176.870 -0.154 0.000 1.077 128 L CA 1.349 56.023 54.840 -0.277 0.000 0.747 128 L CB -2.013 39.990 42.059 -0.092 0.000 0.896 128 L HN 0.132 nan 8.230 nan 0.000 0.432 129 P HA -0.162 nan 4.420 nan 0.000 0.216 129 P C 1.402 178.677 177.300 -0.041 0.000 1.150 129 P CA 1.688 64.754 63.100 -0.055 0.000 0.837 129 P CB 0.022 31.699 31.700 -0.038 0.000 0.786 130 A N -1.098 121.697 122.820 -0.042 0.000 1.873 130 A HA -0.176 4.148 4.320 0.007 0.000 0.215 130 A C 2.104 179.818 177.584 0.216 0.000 1.186 130 A CA 1.234 53.325 52.037 0.090 0.000 0.616 130 A CB -1.804 17.235 19.000 0.066 0.000 0.823 130 A HN 0.157 nan 8.150 nan 0.000 0.442 131 F N 1.063 120.920 119.950 -0.155 0.000 2.134 131 F HA -0.151 4.380 4.527 0.008 0.000 0.299 131 F C 2.158 177.824 175.800 -0.223 0.000 1.097 131 F CA 2.219 60.082 58.000 -0.229 0.000 1.264 131 F CB -0.226 38.267 39.000 -0.844 0.000 1.001 131 F HN 0.356 nan 8.300 nan 0.000 0.479 132 E N 0.111 120.206 120.200 -0.176 0.000 2.106 132 E HA -0.233 4.121 4.350 0.007 0.000 0.192 132 E C 2.157 178.606 176.600 -0.251 0.000 0.984 132 E CA 1.184 57.510 56.400 -0.123 0.000 0.806 132 E CB -0.215 29.523 29.700 0.062 0.000 0.750 132 E HN 0.424 nan 8.360 nan 0.000 0.458 133 K N 0.705 120.962 120.400 -0.238 0.000 2.026 133 K HA -0.176 4.149 4.320 0.007 0.000 0.208 133 K C 1.978 178.164 176.600 -0.691 0.000 1.048 133 K CA 1.256 57.293 56.287 -0.418 0.000 0.929 133 K CB -0.212 32.161 32.500 -0.211 0.000 0.713 133 K HN 0.091 nan 8.250 nan 0.000 0.439 134 F N -0.002 119.663 119.950 -0.474 0.000 2.163 134 F HA -0.154 4.376 4.527 0.005 0.000 0.297 134 F C 1.595 177.048 175.800 -0.579 0.000 1.094 134 F CA 0.987 58.764 58.000 -0.372 0.000 1.290 134 F CB -0.039 38.794 39.000 -0.278 0.000 1.017 134 F HN 0.032 nan 8.300 nan 0.000 0.483 135 Y N 0.697 120.267 120.300 -1.218 0.000 2.352 135 Y HA -0.021 4.533 4.550 0.006 0.000 0.292 135 Y C 2.582 177.742 175.900 -1.235 0.000 1.136 135 Y CA 1.087 58.236 58.100 -1.586 0.000 1.227 135 Y CB -1.203 35.774 38.460 -2.472 0.000 0.991 135 Y HN 0.142 nan 8.280 nan 0.000 0.545 136 G N -0.910 107.423 108.800 -0.778 0.000 2.422 136 G HA2 -0.238 3.726 3.960 0.007 0.000 0.218 136 G HA3 -0.238 3.726 3.960 0.007 0.000 0.218 136 G C 1.592 176.356 174.900 -0.226 0.000 1.146 136 G CA 0.710 45.618 45.100 -0.320 0.000 0.769 136 G HN 0.432 nan 8.290 nan 0.000 0.547 137 F N 0.361 120.132 119.950 -0.299 0.000 2.146 137 F HA 0.083 4.612 4.527 0.004 0.000 0.298 137 F C 2.604 178.229 175.800 -0.292 0.000 1.096 137 F CA 0.008 57.878 58.000 -0.217 0.000 1.275 137 F CB -0.208 38.672 39.000 -0.200 0.000 1.008 137 F HN 0.018 nan 8.300 nan 0.000 0.480 138 L N -0.200 120.734 121.223 -0.482 0.000 2.042 138 L HA -0.233 4.111 4.340 0.007 0.000 0.210 138 L C 2.382 179.147 176.870 -0.175 0.000 1.076 138 L CA 0.866 55.396 54.840 -0.517 0.000 0.749 138 L CB -0.806 40.693 42.059 -0.933 0.000 0.893 138 L HN 0.020 nan 8.230 nan 0.000 0.432 139 V N -0.008 119.817 119.914 -0.150 0.000 2.358 139 V HA -0.250 3.874 4.120 0.007 0.000 0.246 139 V C 2.231 178.353 176.094 0.047 0.000 1.047 139 V CA 1.689 63.983 62.300 -0.009 0.000 1.035 139 V CB -0.693 31.165 31.823 0.058 0.000 0.658 139 V HN 0.483 nan 8.190 nan 0.000 0.452 140 N N 0.161 118.913 118.700 0.087 0.000 2.061 140 N HA -0.188 4.556 4.740 0.007 0.000 0.193 140 N C 1.657 177.209 175.510 0.070 0.000 1.030 140 N CA 1.698 54.809 53.050 0.101 0.000 0.856 140 N CB -0.587 38.001 38.487 0.167 0.000 1.023 140 N HN 0.427 nan 8.380 nan 0.000 0.424 141 F N 1.210 121.120 119.950 -0.066 0.000 2.134 141 F HA 0.003 4.533 4.527 0.005 0.000 0.299 141 F C 2.271 178.035 175.800 -0.060 0.000 1.097 141 F CA 0.594 58.550 58.000 -0.073 0.000 1.264 141 F CB -0.608 38.325 39.000 -0.111 0.000 1.001 141 F HN -0.021 nan 8.300 nan 0.000 0.479 142 L N -0.278 121.009 121.223 0.107 0.000 2.042 142 L HA -0.267 4.077 4.340 0.007 0.000 0.210 142 L C 2.348 179.220 176.870 0.004 0.000 1.076 142 L CA 1.573 56.431 54.840 0.031 0.000 0.749 142 L CB -0.661 41.405 42.059 0.013 0.000 0.893 142 L HN 0.088 nan 8.230 nan 0.000 0.432 143 K N -0.106 120.297 120.400 0.005 0.000 2.097 143 K HA -0.093 4.231 4.320 0.007 0.000 0.205 143 K C 2.239 178.821 176.600 -0.030 0.000 1.050 143 K CA 1.223 57.504 56.287 -0.010 0.000 0.938 143 K CB -0.226 32.272 32.500 -0.003 0.000 0.718 143 K HN 0.275 nan 8.250 nan 0.000 0.442 144 A N 1.062 123.846 122.820 -0.060 0.000 1.898 144 A HA -0.119 4.205 4.320 0.007 0.000 0.216 144 A C 2.192 179.740 177.584 -0.060 0.000 1.181 144 A CA 1.692 53.674 52.037 -0.092 0.000 0.620 144 A CB -0.389 18.492 19.000 -0.197 0.000 0.819 144 A HN 0.144 nan 8.150 nan 0.000 0.442 145 S N -1.616 114.060 115.700 -0.039 0.000 2.414 145 S HA 0.250 4.724 4.470 0.007 0.000 0.227 145 S C 1.616 176.219 174.600 0.005 0.000 1.022 145 S CA 0.998 59.195 58.200 -0.004 0.000 0.958 145 S CB -0.306 62.912 63.200 0.030 0.000 0.797 145 S HN 1.634 nan 8.310 nan 0.000 0.493 146 G N 1.263 110.059 108.800 -0.006 0.000 2.187 146 G HA2 -0.312 3.652 3.960 0.007 0.000 0.261 146 G HA3 -0.312 3.652 3.960 0.007 0.000 0.261 146 G C 0.770 175.667 174.900 -0.005 0.000 1.000 146 G CA 0.961 46.056 45.100 -0.008 0.000 0.718 146 G HN 0.826 nan 8.290 nan 0.000 0.519 147 S N -2.239 113.461 115.700 0.000 0.000 2.559 147 S HA 0.475 4.949 4.470 0.007 0.000 0.226 147 S C 2.093 176.627 174.600 -0.110 0.000 1.030 147 S CA 1.297 59.509 58.200 0.020 0.000 0.956 147 S CB 0.762 64.053 63.200 0.152 0.000 0.900 147 S HN 2.244 nan 8.310 nan 0.000 0.510 148 G N 0.655 109.344 108.800 -0.184 0.000 2.225 148 G HA2 -0.229 3.735 3.960 0.007 0.000 0.254 148 G HA3 -0.229 3.735 3.960 0.007 0.000 0.254 148 G C -0.085 174.438 174.900 -0.629 0.000 0.988 148 G CA 0.207 45.078 45.100 -0.382 0.000 0.625 148 G HN 0.521 nan 8.290 nan 0.000 0.527 149 F N -0.331 119.492 119.950 -0.212 0.000 2.440 149 F HA 0.677 5.208 4.527 0.006 0.000 0.328 149 F C 1.693 177.389 175.800 -0.172 0.000 1.070 149 F CA -0.932 56.914 58.000 -0.257 0.000 1.011 149 F CB 1.136 40.041 39.000 -0.158 0.000 1.226 149 F HN -0.107 nan 8.300 nan 0.000 0.491 150 L N 0.842 122.100 121.223 0.057 0.000 2.156 150 L HA 0.043 4.387 4.340 0.007 0.000 0.208 150 L C -0.184 176.774 176.870 0.147 0.000 1.095 150 L CA 0.766 55.656 54.840 0.083 0.000 0.770 150 L CB -0.117 41.961 42.059 0.033 0.000 0.914 150 L HN 0.264 nan 8.230 nan 0.000 0.439 151 V N -0.253 119.713 119.914 0.088 0.000 2.482 151 V HA 0.695 4.819 4.120 0.007 0.000 0.295 151 V C 0.407 176.515 176.094 0.022 0.000 1.026 151 V CA -0.307 62.031 62.300 0.063 0.000 0.856 151 V CB 0.797 32.624 31.823 0.007 0.000 1.001 151 V HN 0.475 nan 8.190 nan 0.000 0.424 152 G N 5.178 113.996 108.800 0.031 0.000 2.562 152 G HA2 -0.213 3.751 3.960 0.007 0.000 0.250 152 G HA3 -0.213 3.751 3.960 0.007 0.000 0.250 152 G C 0.207 175.134 174.900 0.045 0.000 1.269 152 G CA 0.528 45.641 45.100 0.021 0.000 0.919 152 G HN 1.080 nan 8.290 nan 0.000 0.574 153 D N -0.523 119.883 120.400 0.010 0.000 2.398 153 D HA 0.437 5.081 4.640 0.007 0.000 0.210 153 D C 0.924 177.194 176.300 -0.050 0.000 1.094 153 D CA 0.965 55.002 54.000 0.061 0.000 0.839 153 D CB 0.424 41.250 40.800 0.044 0.000 0.963 153 D HN 0.579 nan 8.370 nan 0.000 0.506 154 S N -0.455 115.024 115.700 -0.367 0.000 2.651 154 S HA 0.443 4.918 4.470 0.007 0.000 0.279 154 S C -0.968 172.870 174.600 -1.269 0.000 1.148 154 S CA -0.899 56.759 58.200 -0.904 0.000 0.837 154 S CB 1.725 64.674 63.200 -0.418 0.000 1.138 154 S HN 0.202 nan 8.310 nan 0.000 0.478 155 L N 3.095 123.459 121.223 -1.432 0.000 2.525 155 L HA 0.376 4.720 4.340 0.007 0.000 0.278 155 L C 0.331 176.946 176.870 -0.425 0.000 1.218 155 L CA 1.084 55.428 54.840 -0.828 0.000 0.878 155 L CB 0.038 41.732 42.059 -0.608 0.000 1.127 155 L HN 0.892 nan 8.230 nan 0.000 0.492 156 T N 1.429 115.831 114.554 -0.252 0.000 2.887 156 T HA 0.309 4.663 4.350 0.007 0.000 0.292 156 T C 0.793 175.438 174.700 -0.091 0.000 1.087 156 T CA -0.253 61.751 62.100 -0.161 0.000 1.009 156 T CB 0.806 69.552 68.868 -0.204 0.000 1.203 156 T HN 0.799 nan 8.240 nan 0.000 0.518 157 W N 0.754 121.979 121.300 -0.126 0.000 2.465 157 W HA 0.014 4.679 4.660 0.008 0.000 0.268 157 W C 1.093 177.560 176.519 -0.086 0.000 1.242 157 W CA 0.120 57.398 57.345 -0.112 0.000 1.248 157 W CB -0.795 28.591 29.460 -0.124 0.000 1.118 157 W HN 0.517 nan 8.180 nan 0.000 0.587 158 I N 2.611 122.782 120.570 -0.664 0.000 2.394 158 I HA -0.229 3.945 4.170 0.007 0.000 0.251 158 I C 2.017 178.003 176.117 -0.220 0.000 1.136 158 I CA 1.499 62.443 61.300 -0.594 0.000 1.425 158 I CB -0.630 36.926 38.000 -0.740 0.000 1.079 158 I HN -0.173 nan 8.210 nan 0.000 0.425 159 D N 0.229 120.587 120.400 -0.069 0.000 2.123 159 D HA -0.190 4.454 4.640 0.007 0.000 0.196 159 D C 2.255 178.621 176.300 0.109 0.000 0.992 159 D CA 1.604 55.702 54.000 0.163 0.000 0.833 159 D CB -0.228 40.723 40.800 0.251 0.000 0.954 159 D HN 0.359 nan 8.370 nan 0.000 0.455 160 L N 0.737 122.015 121.223 0.092 0.000 2.056 160 L HA -0.104 4.240 4.340 0.007 0.000 0.207 160 L C 2.663 179.605 176.870 0.120 0.000 1.078 160 L CA 1.057 55.967 54.840 0.118 0.000 0.749 160 L CB -0.445 41.691 42.059 0.128 0.000 0.901 160 L HN -0.052 nan 8.230 nan 0.000 0.433 161 A N 0.263 123.157 122.820 0.123 0.000 1.898 161 A HA -0.134 4.190 4.320 0.007 0.000 0.216 161 A C 2.212 179.821 177.584 0.041 0.000 1.181 161 A CA 1.269 53.401 52.037 0.158 0.000 0.620 161 A CB -0.417 18.740 19.000 0.261 0.000 0.819 161 A HN 0.250 nan 8.150 nan 0.000 0.442 162 I N -0.057 120.425 120.570 -0.147 0.000 2.286 162 I HA -0.172 4.002 4.170 0.007 0.000 0.245 162 I C 2.933 178.980 176.117 -0.118 0.000 1.104 162 I CA 1.344 62.502 61.300 -0.237 0.000 1.397 162 I CB -1.591 36.163 38.000 -0.410 0.000 1.072 162 I HN 0.353 nan 8.210 nan 0.000 0.417 163 A N 0.175 122.894 122.820 -0.169 0.000 1.940 163 A HA -0.276 4.048 4.320 0.007 0.000 0.219 163 A C 2.269 179.892 177.584 0.064 0.000 1.176 163 A CA 1.885 53.865 52.037 -0.095 0.000 0.631 163 A CB -0.608 18.381 19.000 -0.018 0.000 0.814 163 A HN 0.402 nan 8.150 nan 0.000 0.446 164 Q N -0.628 119.251 119.800 0.132 0.000 2.079 164 Q HA -0.183 4.162 4.340 0.007 0.000 0.200 164 Q C 1.878 178.044 176.000 0.276 0.000 0.974 164 Q CA 2.206 58.126 55.803 0.194 0.000 0.840 164 Q CB -0.609 28.261 28.738 0.220 0.000 0.898 164 Q HN 0.878 nan 8.270 nan 0.000 0.430 165 H N -1.244 117.957 119.070 0.219 0.000 2.321 165 H HA -0.061 4.499 4.556 0.007 0.000 0.300 165 H C 1.809 177.339 175.328 0.337 0.000 1.087 165 H CA 1.275 57.515 56.048 0.320 0.000 1.319 165 H CB 0.338 30.390 29.762 0.483 0.000 1.379 165 H HN 0.288 nan 8.280 nan 0.000 0.501 166 S N 0.530 116.398 115.700 0.280 0.000 2.359 166 S HA -0.194 4.280 4.470 0.007 0.000 0.224 166 S C 2.410 177.016 174.600 0.010 0.000 1.035 166 S CA 0.924 59.249 58.200 0.210 0.000 1.018 166 S CB -0.454 62.877 63.200 0.217 0.000 0.876 166 S HN 0.607 nan 8.310 nan 0.000 0.448 167 A N 2.252 125.088 122.820 0.027 0.000 1.892 167 A HA -0.226 4.098 4.320 0.007 0.000 0.218 167 A C 1.833 179.440 177.584 0.039 0.000 1.188 167 A CA 1.994 54.034 52.037 0.006 0.000 0.631 167 A CB -0.861 18.164 19.000 0.042 0.000 0.822 167 A HN 0.395 nan 8.150 nan 0.000 0.447 168 D N -0.033 120.436 120.400 0.115 0.000 2.117 168 D HA -0.121 4.523 4.640 0.007 0.000 0.197 168 D C 1.966 178.332 176.300 0.109 0.000 0.987 168 D CA 1.184 55.264 54.000 0.133 0.000 0.829 168 D CB -0.383 40.550 40.800 0.222 0.000 0.961 168 D HN 0.485 nan 8.370 nan 0.000 0.460 169 L N 0.292 121.583 121.223 0.114 0.000 2.056 169 L HA -0.095 4.249 4.340 0.007 0.000 0.207 169 L C 2.557 179.479 176.870 0.088 0.000 1.078 169 L CA 0.629 55.545 54.840 0.126 0.000 0.749 169 L CB -0.290 41.888 42.059 0.199 0.000 0.901 169 L HN -0.009 nan 8.230 nan 0.000 0.433 170 I N 0.103 120.666 120.570 -0.012 0.000 2.179 170 I HA -0.299 3.875 4.170 0.007 0.000 0.242 170 I C 2.782 178.883 176.117 -0.026 0.000 1.088 170 I CA 1.268 62.515 61.300 -0.090 0.000 1.357 170 I CB -0.459 37.381 38.000 -0.266 0.000 1.051 170 I HN 0.200 nan 8.210 nan 0.000 0.409 171 A N 0.105 122.917 122.820 -0.013 0.000 2.024 171 A HA -0.166 4.158 4.320 0.007 0.000 0.220 171 A C 1.962 179.551 177.584 0.010 0.000 1.164 171 A CA 1.432 53.467 52.037 -0.003 0.000 0.643 171 A CB -0.251 18.750 19.000 0.002 0.000 0.806 171 A HN 0.221 nan 8.150 nan 0.000 0.451 172 K N -0.986 119.431 120.400 0.028 0.000 2.469 172 K HA 0.211 4.535 4.320 0.007 0.000 0.201 172 K C 0.880 177.501 176.600 0.035 0.000 1.028 172 K CA 0.622 56.929 56.287 0.032 0.000 1.170 172 K CB -0.201 32.329 32.500 0.050 0.000 0.874 172 K HN 0.744 nan 8.250 nan 0.000 0.507 173 G N 1.039 109.859 108.800 0.033 0.000 2.132 173 G HA2 -0.226 3.738 3.960 0.007 0.000 0.234 173 G HA3 -0.226 3.738 3.960 0.007 0.000 0.234 173 G C 0.471 175.410 174.900 0.065 0.000 0.989 173 G CA -0.122 45.002 45.100 0.040 0.000 0.676 173 G HN 0.475 nan 8.290 nan 0.000 0.522 174 G N -0.338 108.518 108.800 0.095 0.000 2.432 174 G HA2 0.401 4.365 3.960 0.007 0.000 0.239 174 G HA3 0.401 4.365 3.960 0.007 0.000 0.239 174 G C -0.279 174.764 174.900 0.239 0.000 1.291 174 G CA 0.396 45.585 45.100 0.148 0.000 0.863 174 G HN 0.262 nan 8.290 nan 0.000 0.560 175 D N 1.512 122.019 120.400 0.179 0.000 2.359 175 D HA 0.217 4.861 4.640 0.007 0.000 0.230 175 D C -0.320 176.146 176.300 0.275 0.000 1.118 175 D CA -0.546 53.572 54.000 0.197 0.000 0.844 175 D CB 0.764 41.615 40.800 0.085 0.000 1.059 175 D HN 0.113 nan 8.370 nan 0.000 0.493 176 F N 1.904 121.915 119.950 0.102 0.000 2.730 176 F HA 0.114 4.646 4.527 0.008 0.000 0.295 176 F C 2.179 178.027 175.800 0.079 0.000 1.143 176 F CA -0.235 57.872 58.000 0.179 0.000 1.367 176 F CB 0.175 39.286 39.000 0.186 0.000 0.970 176 F HN 0.268 nan 8.300 nan 0.000 0.514 177 S N -0.175 115.589 115.700 0.108 0.000 2.399 177 S HA -0.174 4.300 4.470 0.007 0.000 0.231 177 S C 2.094 176.614 174.600 -0.134 0.000 1.022 177 S CA 1.218 59.421 58.200 0.004 0.000 0.983 177 S CB -0.072 63.117 63.200 -0.019 0.000 0.803 177 S HN 0.412 nan 8.310 nan 0.000 0.480 178 K N -0.161 120.032 120.400 -0.345 0.000 2.366 178 K HA 0.082 4.406 4.320 0.007 0.000 0.198 178 K C -0.324 175.659 176.600 -1.027 0.000 1.044 178 K CA 0.680 56.484 56.287 -0.806 0.000 0.973 178 K CB 0.108 31.867 32.500 -1.235 0.000 0.767 178 K HN 0.376 nan 8.250 nan 0.000 0.475 179 F N 0.391 120.341 119.950 0.000 0.000 2.566 179 F HA 0.217 4.747 4.527 0.006 0.000 0.347 179 F C -1.951 173.970 175.800 0.202 0.000 1.515 179 F CA -1.778 56.249 58.000 0.045 0.000 1.103 179 F CB 1.254 40.223 39.000 -0.051 0.000 1.385 179 F HN -0.132 nan 8.300 nan 0.000 0.560 180 P HA -0.143 nan 4.420 nan 0.000 0.222 180 P C 0.874 178.302 177.300 0.213 0.000 1.147 180 P CA 1.356 64.590 63.100 0.224 0.000 0.790 180 P CB 0.368 32.136 31.700 0.114 0.000 0.780 181 E N -0.196 120.125 120.200 0.202 0.000 2.118 181 E HA -0.117 4.237 4.350 0.007 0.000 0.195 181 E C 1.966 178.693 176.600 0.213 0.000 0.992 181 E CA 0.857 57.354 56.400 0.162 0.000 0.804 181 E CB -0.716 29.059 29.700 0.126 0.000 0.741 181 E HN 0.164 nan 8.360 nan 0.000 0.458 182 L N 0.492 121.911 121.223 0.328 0.000 2.341 182 L HA 0.016 4.360 4.340 0.007 0.000 0.214 182 L C 2.106 179.153 176.870 0.295 0.000 1.115 182 L CA 1.183 56.240 54.840 0.362 0.000 0.820 182 L CB -0.657 41.709 42.059 0.512 0.000 0.944 182 L HN 0.116 nan 8.230 nan 0.000 0.452 183 K N 0.487 121.043 120.400 0.260 0.000 2.001 183 K HA -0.133 4.191 4.320 0.007 0.000 0.208 183 K C 2.153 178.777 176.600 0.039 0.000 1.048 183 K CA 1.448 57.738 56.287 0.005 0.000 0.932 183 K CB 0.108 32.610 32.500 0.002 0.000 0.715 183 K HN 0.170 nan 8.250 nan 0.000 0.437 184 A N 1.100 123.970 122.820 0.083 0.000 1.908 184 A HA -0.249 4.075 4.320 0.007 0.000 0.218 184 A C 2.109 179.738 177.584 0.075 0.000 1.181 184 A CA 1.969 54.039 52.037 0.055 0.000 0.627 184 A CB -1.089 17.936 19.000 0.041 0.000 0.818 184 A HN 0.581 nan 8.150 nan 0.000 0.445 185 H N 0.551 119.612 119.070 -0.015 0.000 2.319 185 H HA -0.096 4.464 4.556 0.007 0.000 0.297 185 H C 2.240 177.553 175.328 -0.024 0.000 1.097 185 H CA 2.045 58.068 56.048 -0.043 0.000 1.285 185 H CB -0.683 29.060 29.762 -0.031 0.000 1.368 185 H HN 0.373 nan 8.280 nan 0.000 0.495 186 A N 0.708 123.599 122.820 0.118 0.000 1.902 186 A HA -0.159 4.165 4.320 0.007 0.000 0.217 186 A C 2.443 180.062 177.584 0.058 0.000 1.181 186 A CA 1.694 53.751 52.037 0.034 0.000 0.623 186 A CB -0.457 18.519 19.000 -0.041 0.000 0.818 186 A HN 0.641 nan 8.150 nan 0.000 0.443 187 E N -0.435 119.789 120.200 0.039 0.000 2.072 187 E HA -0.191 4.164 4.350 0.007 0.000 0.191 187 E C 2.090 178.714 176.600 0.039 0.000 0.985 187 E CA 1.367 57.783 56.400 0.027 0.000 0.801 187 E CB -0.121 29.585 29.700 0.009 0.000 0.750 187 E HN 0.690 nan 8.360 nan 0.000 0.452 188 K N 0.818 121.238 120.400 0.034 0.000 2.002 188 K HA -0.169 4.155 4.320 0.007 0.000 0.209 188 K C 2.013 178.640 176.600 0.045 0.000 1.048 188 K CA 1.276 57.560 56.287 -0.005 0.000 0.930 188 K CB 0.026 32.459 32.500 -0.111 0.000 0.714 188 K HN 0.013 nan 8.250 nan 0.000 0.438 189 I N 1.799 122.435 120.570 0.110 0.000 2.252 189 I HA -0.210 3.965 4.170 0.007 0.000 0.245 189 I C 2.180 178.383 176.117 0.143 0.000 1.102 189 I CA 1.431 62.827 61.300 0.159 0.000 1.385 189 I CB -1.211 36.933 38.000 0.240 0.000 1.064 189 I HN 0.357 nan 8.210 nan 0.000 0.414 190 Q N 0.344 120.216 119.800 0.120 0.000 2.488 190 Q HA 0.034 4.378 4.340 0.007 0.000 0.211 190 Q C 2.023 178.084 176.000 0.103 0.000 0.967 190 Q CA 1.000 56.872 55.803 0.114 0.000 0.926 190 Q CB 0.042 28.836 28.738 0.093 0.000 0.992 190 Q HN 0.497 nan 8.270 nan 0.000 0.506 191 A N 0.691 123.565 122.820 0.091 0.000 2.178 191 A HA 0.103 4.427 4.320 0.007 0.000 0.211 191 A C 1.044 178.691 177.584 0.105 0.000 1.157 191 A CA -0.229 51.858 52.037 0.082 0.000 0.780 191 A CB -0.006 19.028 19.000 0.057 0.000 0.828 191 A HN 0.207 nan 8.150 nan 0.000 0.476 192 I N 1.070 121.722 120.570 0.138 0.000 2.741 192 I HA -0.017 4.158 4.170 0.007 0.000 0.288 192 I C -1.406 174.814 176.117 0.172 0.000 1.192 192 I CA -1.126 60.282 61.300 0.180 0.000 1.426 192 I CB 0.842 38.985 38.000 0.238 0.000 1.367 192 I HN 0.095 nan 8.210 nan 0.000 0.563 193 P HA -0.236 nan 4.420 nan 0.000 0.216 193 P C 1.225 178.600 177.300 0.125 0.000 1.157 193 P CA 1.479 64.645 63.100 0.110 0.000 0.880 193 P CB 0.155 31.901 31.700 0.077 0.000 0.791 194 Q N -1.409 118.473 119.800 0.136 0.000 2.124 194 Q HA -0.128 4.216 4.340 0.007 0.000 0.202 194 Q C 2.012 178.144 176.000 0.221 0.000 0.977 194 Q CA 1.250 57.137 55.803 0.140 0.000 0.850 194 Q CB -0.605 28.184 28.738 0.085 0.000 0.901 194 Q HN 0.232 nan 8.270 nan 0.000 0.429 195 I N 0.581 121.301 120.570 0.250 0.000 2.277 195 I HA -0.188 3.986 4.170 0.007 0.000 0.243 195 I C 2.164 178.432 176.117 0.251 0.000 1.094 195 I CA 1.286 62.754 61.300 0.279 0.000 1.393 195 I CB -1.198 36.947 38.000 0.242 0.000 1.078 195 I HN 0.251 nan 8.210 nan 0.000 0.417 196 K N 1.580 122.087 120.400 0.178 0.000 2.044 196 K HA -0.295 4.029 4.320 0.007 0.000 0.210 196 K C 2.196 178.868 176.600 0.120 0.000 1.049 196 K CA 2.254 58.617 56.287 0.126 0.000 0.927 196 K CB -0.043 32.515 32.500 0.097 0.000 0.713 196 K HN -0.002 nan 8.250 nan 0.000 0.443 197 K N 0.890 121.376 120.400 0.142 0.000 2.063 197 K HA -0.199 4.125 4.320 0.007 0.000 0.208 197 K C 1.910 178.619 176.600 0.182 0.000 1.048 197 K CA 1.855 58.223 56.287 0.135 0.000 0.928 197 K CB -0.753 31.825 32.500 0.131 0.000 0.713 197 K HN 0.555 nan 8.250 nan 0.000 0.442 198 W N 0.874 122.218 121.300 0.073 0.000 2.358 198 W HA -0.185 4.480 4.660 0.007 0.000 0.303 198 W C 1.554 178.119 176.519 0.078 0.000 1.208 198 W CA 1.374 58.770 57.345 0.085 0.000 1.274 198 W CB -0.179 29.348 29.460 0.111 0.000 1.138 198 W HN 0.080 nan 8.180 nan 0.000 0.515 199 I N 1.241 121.776 120.570 -0.058 0.000 2.264 199 I HA -0.316 3.858 4.170 0.007 0.000 0.248 199 I C 2.209 178.211 176.117 -0.193 0.000 1.111 199 I CA 1.758 62.950 61.300 -0.180 0.000 1.382 199 I CB -0.477 37.523 38.000 -0.000 0.000 1.060 199 I HN -0.010 nan 8.210 nan 0.000 0.418 200 E N -0.352 119.786 120.200 -0.102 0.000 2.208 200 E HA -0.148 4.206 4.350 0.007 0.000 0.193 200 E C 1.896 178.423 176.600 -0.121 0.000 0.988 200 E CA 1.674 58.025 56.400 -0.082 0.000 0.828 200 E CB 0.098 29.784 29.700 -0.023 0.000 0.763 200 E HN 0.594 nan 8.360 nan 0.000 0.478 201 T N -1.416 113.032 114.554 -0.177 0.000 2.971 201 T HA 0.097 4.452 4.350 0.007 0.000 0.252 201 T C 0.805 175.305 174.700 -0.334 0.000 1.022 201 T CA -0.557 61.440 62.100 -0.172 0.000 0.980 201 T CB -0.091 68.752 68.868 -0.040 0.000 1.044 201 T HN 0.003 nan 8.240 nan 0.000 0.501 202 R N 2.117 122.178 120.500 -0.731 0.000 2.811 202 R HA 0.409 4.753 4.340 0.007 0.000 0.265 202 R C -2.741 173.326 176.300 -0.389 0.000 1.026 202 R CA -1.287 54.254 56.100 -0.931 0.000 1.142 202 R CB -1.358 28.119 30.300 -1.373 0.000 1.027 202 R HN 0.045 nan 8.270 nan 0.000 0.465 203 P HA -0.031 nan 4.420 nan 0.000 0.264 203 P C -0.764 176.479 177.300 -0.095 0.000 1.193 203 P CA -0.171 62.871 63.100 -0.097 0.000 0.763 203 P CB 0.505 32.198 31.700 -0.011 0.000 0.810 204 V N 4.267 124.133 119.914 -0.081 0.000 2.455 204 V HA 0.330 4.454 4.120 0.007 0.000 0.273 204 V C 0.783 176.844 176.094 -0.055 0.000 1.045 204 V CA 0.329 62.584 62.300 -0.074 0.000 0.976 204 V CB 0.316 32.095 31.823 -0.074 0.000 0.993 204 V HN 0.792 nan 8.190 nan 0.000 0.475 205 T N 2.795 117.318 114.554 -0.052 0.000 2.896 205 T HA 0.539 4.893 4.350 0.007 0.000 0.297 205 T C -1.619 172.999 174.700 -0.137 0.000 1.108 205 T CA -1.396 60.670 62.100 -0.056 0.000 1.004 205 T CB 2.053 70.931 68.868 0.017 0.000 1.159 205 T HN 0.388 nan 8.240 nan 0.000 0.499 206 P HA 0.206 nan 4.420 nan 0.000 0.221 206 P C -0.310 176.465 177.300 -0.876 0.000 1.150 206 P CA 0.640 63.362 63.100 -0.631 0.000 0.800 206 P CB 0.020 31.223 31.700 -0.830 0.000 0.787 207 F N 0.000 119.972 119.950 0.036 0.000 2.286 207 F HA 0.000 4.531 4.527 0.007 0.000 0.279 207 F CA 0.000 58.034 58.000 0.057 0.000 1.383 207 F CB 0.000 39.030 39.000 0.051 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574