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 2fdi_1_A DATA FIRST_RESID 15 DATA SEQUENCE LAAGAVILRR FAFNAAEQLI RDINDVASQS PFRQMVTPGG YTMSVAMTNC DATA SEQUENCE GHLGWTTHRQ GYLYSPIDPQ TNKPWPAMPQ SFHNLCQRAA TAAGYPDFQP DATA SEQUENCE DACLINRYAP GAKLSLHQDK DEPDLRAPIV SVSLGLPAIF QFGGLKRNDP DATA SEQUENCE LKRLLLEHGD VVVWGGESRL FYHGIQPLKA GFHPLTIDCR YNLTFRQAGK 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 177.068 176.870 0.329 0.000 1.165 15 L CA 0.000 54.976 54.840 0.227 0.000 0.813 15 L CB 0.000 42.161 42.059 0.170 0.000 0.961 16 A N 4.413 127.367 122.820 0.224 0.000 2.611 16 A HA 0.849 5.097 4.320 -0.120 0.000 0.282 16 A C -0.171 177.497 177.584 0.139 0.000 1.114 16 A CA 0.011 52.201 52.037 0.255 0.000 0.800 16 A CB 0.979 20.044 19.000 0.109 0.000 1.325 16 A HN 1.635 nan 8.150 nan 0.000 0.411 17 A N 1.247 124.170 122.820 0.171 0.000 2.561 17 A HA 0.474 4.722 4.320 -0.120 0.000 0.251 17 A C 1.689 179.254 177.584 -0.033 0.000 1.062 17 A CA 1.310 53.386 52.037 0.065 0.000 0.761 17 A CB -0.514 18.543 19.000 0.095 0.000 0.986 17 A HN 2.764 nan 8.150 nan 0.000 0.510 18 G N 1.173 109.950 108.800 -0.038 0.000 2.241 18 G HA2 0.129 4.017 3.960 -0.120 0.000 0.244 18 G HA3 0.129 4.017 3.960 -0.120 0.000 0.244 18 G C 0.594 175.443 174.900 -0.086 0.000 0.998 18 G CA 0.401 45.467 45.100 -0.056 0.000 0.621 18 G HN 2.232 nan 8.290 nan 0.000 0.519 19 A N 0.029 122.781 122.820 -0.113 0.000 2.363 19 A HA 0.711 4.959 4.320 -0.120 0.000 0.270 19 A C 0.076 177.482 177.584 -0.298 0.000 1.121 19 A CA 0.214 52.096 52.037 -0.259 0.000 0.800 19 A CB 1.355 20.183 19.000 -0.287 0.000 1.052 19 A HN 1.144 nan 8.150 nan 0.000 0.493 20 V N 4.611 124.280 119.914 -0.408 0.000 2.349 20 V HA 0.265 4.313 4.120 -0.120 0.000 0.284 20 V C -0.323 175.505 176.094 -0.444 0.000 1.014 20 V CA -0.051 62.047 62.300 -0.336 0.000 0.826 20 V CB 0.838 32.503 31.823 -0.263 0.000 1.009 20 V HN 0.718 nan 8.190 nan 0.000 0.431 21 I N 6.181 126.533 120.570 -0.363 0.000 2.304 21 I HA 0.358 4.456 4.170 -0.120 0.000 0.291 21 I C -0.308 175.664 176.117 -0.242 0.000 1.018 21 I CA -0.177 60.914 61.300 -0.348 0.000 1.260 21 I CB 1.015 38.855 38.000 -0.266 0.000 1.390 21 I HN 0.405 nan 8.210 nan 0.000 0.475 22 L N 7.433 128.505 121.223 -0.253 0.000 2.435 22 L HA 0.434 4.702 4.340 -0.120 0.000 0.253 22 L C 0.253 177.100 176.870 -0.037 0.000 1.087 22 L CA -0.515 54.233 54.840 -0.154 0.000 0.950 22 L CB 0.126 41.993 42.059 -0.320 0.000 1.304 22 L HN 0.547 nan 8.230 nan 0.000 0.453 23 R N 3.008 123.493 120.500 -0.024 0.000 2.570 23 R HA 0.173 4.441 4.340 -0.120 0.000 0.277 23 R C 0.359 176.694 176.300 0.059 0.000 1.039 23 R CA -0.416 55.688 56.100 0.007 0.000 1.065 23 R CB 0.325 30.623 30.300 -0.003 0.000 0.964 23 R HN 0.415 nan 8.270 nan 0.000 0.428 24 R N 1.061 121.604 120.500 0.071 0.000 4.000 24 R HA -0.264 4.005 4.340 -0.120 0.000 0.362 24 R C 0.835 177.217 176.300 0.136 0.000 1.183 24 R CA 1.151 57.311 56.100 0.100 0.000 1.011 24 R CB -2.494 27.823 30.300 0.029 0.000 1.501 24 R HN 0.728 nan 8.270 nan 0.000 0.553 25 F N 1.033 120.976 119.950 -0.012 0.000 2.161 25 F HA -0.095 4.358 4.527 -0.124 0.000 0.300 25 F C 2.019 177.821 175.800 0.004 0.000 1.089 25 F CA 2.101 60.092 58.000 -0.016 0.000 1.282 25 F CB 0.053 39.018 39.000 -0.059 0.000 1.010 25 F HN 0.198 nan 8.300 nan 0.000 0.485 26 A N -1.133 121.745 122.820 0.098 0.000 2.415 26 A HA 0.101 4.349 4.320 -0.120 0.000 0.248 26 A C 1.472 179.026 177.584 -0.050 0.000 1.299 26 A CA -0.337 51.694 52.037 -0.010 0.000 0.899 26 A CB -1.542 17.464 19.000 0.010 0.000 0.997 26 A HN 0.493 nan 8.150 nan 0.000 0.506 27 F N 1.353 121.233 119.950 -0.117 0.000 2.126 27 F HA -0.225 4.228 4.527 -0.124 0.000 0.299 27 F C 1.785 177.573 175.800 -0.020 0.000 1.096 27 F CA 2.376 60.342 58.000 -0.058 0.000 1.255 27 F CB -0.330 38.668 39.000 -0.005 0.000 0.997 27 F HN 0.411 nan 8.300 nan 0.000 0.479 28 N N -0.256 118.432 118.700 -0.019 0.000 2.244 28 N HA -0.086 4.582 4.740 -0.120 0.000 0.183 28 N C 1.607 177.041 175.510 -0.127 0.000 1.016 28 N CA 0.781 53.780 53.050 -0.086 0.000 0.866 28 N CB -0.260 38.216 38.487 -0.018 0.000 0.980 28 N HN 0.352 nan 8.380 nan 0.000 0.430 29 A N 0.542 123.295 122.820 -0.111 0.000 2.238 29 A HA 0.427 4.675 4.320 -0.120 0.000 0.210 29 A C 2.112 179.655 177.584 -0.068 0.000 1.179 29 A CA 0.440 52.436 52.037 -0.069 0.000 0.827 29 A CB -0.183 18.794 19.000 -0.040 0.000 0.856 29 A HN 0.262 nan 8.150 nan 0.000 0.488 30 A N 0.894 123.637 122.820 -0.128 0.000 1.869 30 A HA -0.278 3.970 4.320 -0.120 0.000 0.218 30 A C 1.876 179.456 177.584 -0.008 0.000 1.203 30 A CA 1.952 53.934 52.037 -0.091 0.000 0.638 30 A CB -0.646 18.286 19.000 -0.113 0.000 0.831 30 A HN 0.612 nan 8.150 nan 0.000 0.450 31 E N -1.410 118.775 120.200 -0.026 0.000 2.058 31 E HA -0.279 3.999 4.350 -0.120 0.000 0.194 31 E C 2.300 178.912 176.600 0.020 0.000 0.997 31 E CA 1.498 57.901 56.400 0.005 0.000 0.801 31 E CB -0.167 29.523 29.700 -0.017 0.000 0.746 31 E HN 0.687 nan 8.360 nan 0.000 0.450 32 Q N 1.081 120.892 119.800 0.018 0.000 2.119 32 Q HA -0.111 4.157 4.340 -0.120 0.000 0.201 32 Q C 2.050 178.105 176.000 0.091 0.000 0.972 32 Q CA 1.219 57.049 55.803 0.045 0.000 0.847 32 Q CB -0.229 28.535 28.738 0.044 0.000 0.903 32 Q HN 0.281 nan 8.270 nan 0.000 0.433 33 L N -0.409 120.873 121.223 0.099 0.000 2.046 33 L HA -0.167 4.102 4.340 -0.120 0.000 0.208 33 L C 2.325 179.286 176.870 0.151 0.000 1.077 33 L CA 1.112 56.061 54.840 0.181 0.000 0.747 33 L CB -0.459 41.624 42.059 0.040 0.000 0.896 33 L HN 0.270 nan 8.230 nan 0.000 0.432 34 I N -0.685 119.913 120.570 0.048 0.000 2.315 34 I HA -0.251 3.847 4.170 -0.120 0.000 0.248 34 I C 2.732 178.852 176.117 0.005 0.000 1.117 34 I CA 1.089 62.377 61.300 -0.020 0.000 1.404 34 I CB -0.302 37.703 38.000 0.007 0.000 1.071 34 I HN 0.214 nan 8.210 nan 0.000 0.419 35 R N 0.606 121.128 120.500 0.036 0.000 2.081 35 R HA -0.151 4.117 4.340 -0.120 0.000 0.235 35 R C 1.728 178.042 176.300 0.023 0.000 1.131 35 R CA 1.434 57.552 56.100 0.031 0.000 0.960 35 R CB -0.353 29.966 30.300 0.031 0.000 0.856 35 R HN 0.376 nan 8.270 nan 0.000 0.436 36 D N 0.602 121.028 120.400 0.045 0.000 2.224 36 D HA -0.061 4.507 4.640 -0.120 0.000 0.205 36 D C 1.892 178.164 176.300 -0.046 0.000 0.965 36 D CA 0.826 54.814 54.000 -0.020 0.000 0.852 36 D CB 0.017 40.792 40.800 -0.042 0.000 0.947 36 D HN 0.231 nan 8.370 nan 0.000 0.494 37 I N 1.230 121.836 120.570 0.060 0.000 2.252 37 I HA -0.229 3.869 4.170 -0.120 0.000 0.245 37 I C 2.003 178.123 176.117 0.004 0.000 1.102 37 I CA 0.681 62.007 61.300 0.044 0.000 1.385 37 I CB -0.098 37.858 38.000 -0.073 0.000 1.064 37 I HN -0.066 nan 8.210 nan 0.000 0.414 38 N N 0.606 119.314 118.700 0.013 0.000 2.188 38 N HA -0.210 4.458 4.740 -0.120 0.000 0.184 38 N C 1.523 177.044 175.510 0.018 0.000 1.018 38 N CA 1.407 54.487 53.050 0.049 0.000 0.858 38 N CB -0.420 38.098 38.487 0.052 0.000 0.989 38 N HN 0.337 nan 8.380 nan 0.000 0.426 39 D N 0.748 121.139 120.400 -0.014 0.000 2.117 39 D HA -0.067 4.501 4.640 -0.120 0.000 0.197 39 D C 1.958 178.227 176.300 -0.052 0.000 0.987 39 D CA 0.485 54.467 54.000 -0.031 0.000 0.829 39 D CB -0.001 40.769 40.800 -0.050 0.000 0.961 39 D HN -0.079 nan 8.370 nan 0.000 0.460 40 V N 0.908 120.767 119.914 -0.090 0.000 2.295 40 V HA -0.219 3.829 4.120 -0.120 0.000 0.246 40 V C 2.582 178.623 176.094 -0.088 0.000 1.049 40 V CA 1.868 64.104 62.300 -0.106 0.000 1.024 40 V CB -0.948 30.778 31.823 -0.162 0.000 0.648 40 V HN 0.312 nan 8.190 nan 0.000 0.447 41 A N 0.519 123.277 122.820 -0.104 0.000 2.076 41 A HA -0.201 4.047 4.320 -0.120 0.000 0.220 41 A C 2.490 180.066 177.584 -0.012 0.000 1.160 41 A CA 2.042 54.017 52.037 -0.102 0.000 0.653 41 A CB -0.642 18.354 19.000 -0.006 0.000 0.801 41 A HN 0.714 nan 8.150 nan 0.000 0.455 42 S N -1.182 114.517 115.700 -0.001 0.000 2.428 42 S HA -0.176 4.222 4.470 -0.120 0.000 0.230 42 S C 1.937 176.537 174.600 -0.001 0.000 1.014 42 S CA 1.316 59.523 58.200 0.011 0.000 0.957 42 S CB -0.196 63.010 63.200 0.010 0.000 0.784 42 S HN 0.713 nan 8.310 nan 0.000 0.499 43 Q N 0.371 120.163 119.800 -0.012 0.000 2.287 43 Q HA 0.267 4.535 4.340 -0.120 0.000 0.201 43 Q C -0.139 175.851 176.000 -0.018 0.000 0.946 43 Q CA 0.520 56.314 55.803 -0.016 0.000 0.868 43 Q CB 0.503 29.233 28.738 -0.014 0.000 0.967 43 Q HN 0.480 nan 8.270 nan 0.000 0.516 44 S N 2.418 118.116 115.700 -0.003 0.000 2.532 44 S HA 0.422 4.820 4.470 -0.120 0.000 0.256 44 S C -2.597 171.998 174.600 -0.007 0.000 1.298 44 S CA -1.164 57.049 58.200 0.023 0.000 1.166 44 S CB 1.606 64.909 63.200 0.171 0.000 1.022 44 S HN 0.171 nan 8.310 nan 0.000 0.480 45 P HA 0.084 nan 4.420 nan 0.000 0.268 45 P C -0.341 176.985 177.300 0.043 0.000 1.208 45 P CA -0.137 62.983 63.100 0.032 0.000 0.777 45 P CB 0.271 32.013 31.700 0.070 0.000 0.875 46 F N 2.549 122.565 119.950 0.109 0.000 2.518 46 F HA 0.182 4.654 4.527 -0.091 0.000 0.359 46 F C 1.647 177.500 175.800 0.088 0.000 1.118 46 F CA 0.832 58.897 58.000 0.109 0.000 1.287 46 F CB 0.463 39.527 39.000 0.107 0.000 1.132 46 F HN 0.226 nan 8.300 nan 0.000 0.587 47 R N 3.145 123.816 120.500 0.285 0.000 2.668 47 R HA 0.315 4.583 4.340 -0.120 0.000 0.272 47 R C -1.903 174.491 176.300 0.157 0.000 1.019 47 R CA -0.999 55.210 56.100 0.181 0.000 0.894 47 R CB 1.044 31.426 30.300 0.136 0.000 1.228 47 R HN 0.685 nan 8.270 nan 0.000 0.460 48 Q N 3.091 122.955 119.800 0.106 0.000 2.406 48 Q HA 0.329 4.597 4.340 -0.120 0.000 0.242 48 Q C -0.108 175.942 176.000 0.084 0.000 1.036 48 Q CA -0.136 55.716 55.803 0.082 0.000 0.904 48 Q CB 1.198 29.967 28.738 0.052 0.000 1.244 48 Q HN 0.446 nan 8.270 nan 0.000 0.478 49 M N 1.397 121.060 119.600 0.105 0.000 2.245 49 M HA 0.135 4.543 4.480 -0.120 0.000 0.330 49 M C -0.237 176.118 176.300 0.091 0.000 1.098 49 M CA -0.135 55.224 55.300 0.098 0.000 1.172 49 M CB 0.579 33.251 32.600 0.120 0.000 1.467 49 M HN 0.204 nan 8.290 nan 0.000 0.454 50 V N 1.412 121.367 119.914 0.067 0.000 2.394 50 V HA 0.261 4.310 4.120 -0.120 0.000 0.282 50 V C 0.500 176.647 176.094 0.088 0.000 1.031 50 V CA -0.848 61.491 62.300 0.066 0.000 0.881 50 V CB 1.225 33.058 31.823 0.016 0.000 0.982 50 V HN 0.991 nan 8.190 nan 0.000 0.451 51 T N 2.999 117.639 114.554 0.144 0.000 2.860 51 T HA 0.199 4.477 4.350 -0.120 0.000 0.299 51 T C -1.631 173.111 174.700 0.071 0.000 1.045 51 T CA -1.322 60.880 62.100 0.171 0.000 1.071 51 T CB 0.866 69.872 68.868 0.230 0.000 0.985 51 T HN 0.442 nan 8.240 nan 0.000 0.537 52 P HA -0.032 nan 4.420 nan 0.000 0.218 52 P C 1.629 178.930 177.300 0.001 0.000 1.146 52 P CA 1.282 64.340 63.100 -0.070 0.000 0.820 52 P CB -0.365 31.232 31.700 -0.172 0.000 0.778 53 G N -1.726 107.121 108.800 0.078 0.000 2.650 53 G HA2 0.172 4.060 3.960 -0.120 0.000 0.214 53 G HA3 0.172 4.060 3.960 -0.120 0.000 0.214 53 G C 0.990 176.013 174.900 0.205 0.000 1.136 53 G CA 0.494 45.692 45.100 0.163 0.000 0.789 53 G HN 0.456 nan 8.290 nan 0.000 0.536 54 G N -1.616 107.253 108.800 0.116 0.000 2.164 54 G HA2 -0.216 3.672 3.960 -0.120 0.000 0.212 54 G HA3 -0.216 3.672 3.960 -0.120 0.000 0.212 54 G C -0.355 174.401 174.900 -0.241 0.000 1.031 54 G CA -0.208 44.853 45.100 -0.064 0.000 0.730 54 G HN 0.398 nan 8.290 nan 0.000 0.501 55 Y N 0.297 120.606 120.300 0.014 0.000 2.350 55 Y HA 0.569 5.047 4.550 -0.121 0.000 0.338 55 Y C 0.927 176.845 175.900 0.030 0.000 0.961 55 Y CA -0.627 57.485 58.100 0.021 0.000 1.100 55 Y CB 1.886 40.361 38.460 0.025 0.000 1.179 55 Y HN 0.093 nan 8.280 nan 0.000 0.454 56 T N 5.253 119.880 114.554 0.121 0.000 2.799 56 T HA 0.218 4.496 4.350 -0.120 0.000 0.296 56 T C 0.373 175.135 174.700 0.104 0.000 0.947 56 T CA -0.236 61.918 62.100 0.090 0.000 1.141 56 T CB -0.044 68.853 68.868 0.048 0.000 0.891 56 T HN 0.444 nan 8.240 nan 0.000 0.533 57 M N 2.475 122.130 119.600 0.092 0.000 2.248 57 M HA 0.086 4.494 4.480 -0.120 0.000 0.337 57 M C 1.822 178.140 176.300 0.030 0.000 1.121 57 M CA -0.276 55.063 55.300 0.065 0.000 1.155 57 M CB 0.753 33.391 32.600 0.063 0.000 1.514 57 M HN 0.795 nan 8.290 nan 0.000 0.452 58 S N 0.647 116.353 115.700 0.009 0.000 2.446 58 S HA 0.058 4.456 4.470 -0.120 0.000 0.225 58 S C 0.627 175.182 174.600 -0.075 0.000 1.016 58 S CA -0.163 58.031 58.200 -0.010 0.000 0.943 58 S CB -0.270 62.935 63.200 0.009 0.000 0.786 58 S HN 0.528 nan 8.310 nan 0.000 0.508 59 V N 2.469 122.301 119.914 -0.138 0.000 2.614 59 V HA 0.625 4.673 4.120 -0.120 0.000 0.291 59 V C 0.564 176.558 176.094 -0.166 0.000 1.049 59 V CA -0.335 61.773 62.300 -0.318 0.000 1.038 59 V CB 0.671 32.190 31.823 -0.508 0.000 0.980 59 V HN 0.592 nan 8.190 nan 0.000 0.481 60 A N 6.689 129.411 122.820 -0.164 0.000 2.301 60 A HA 0.908 5.156 4.320 -0.120 0.000 0.312 60 A C -0.384 177.322 177.584 0.202 0.000 1.182 60 A CA -0.562 51.491 52.037 0.027 0.000 0.826 60 A CB 0.713 19.713 19.000 -0.001 0.000 1.134 60 A HN 0.837 nan 8.150 nan 0.000 0.501 61 M N 0.698 120.490 119.600 0.319 0.000 2.691 61 M HA 0.713 5.121 4.480 -0.120 0.000 0.293 61 M C -0.189 176.238 176.300 0.211 0.000 1.259 61 M CA -0.461 55.035 55.300 0.327 0.000 0.827 61 M CB 2.666 35.377 32.600 0.186 0.000 1.753 61 M HN 0.742 nan 8.290 nan 0.000 0.465 62 T N -0.365 114.194 114.554 0.009 0.000 2.718 62 T HA 0.512 4.790 4.350 -0.120 0.000 0.306 62 T C -2.067 172.489 174.700 -0.239 0.000 1.485 62 T CA -0.801 61.230 62.100 -0.114 0.000 0.997 62 T CB 1.657 70.318 68.868 -0.346 0.000 1.504 62 T HN 0.786 nan 8.240 nan 0.000 0.497 63 N N -0.248 118.236 118.700 -0.360 0.000 2.525 63 N HA 0.711 5.379 4.740 -0.120 0.000 0.270 63 N C -1.240 174.146 175.510 -0.207 0.000 1.321 63 N CA -0.428 52.315 53.050 -0.510 0.000 0.797 63 N CB 1.976 39.683 38.487 -1.300 0.000 1.529 63 N HN 0.988 nan 8.380 nan 0.000 0.491 64 C N -1.551 117.648 119.300 -0.169 0.000 3.090 64 C HA 0.996 5.384 4.460 -0.120 0.000 0.305 64 C C 0.502 175.469 174.990 -0.038 0.000 1.292 64 C CA -0.300 58.691 59.018 -0.045 0.000 1.482 64 C CB 0.845 28.514 27.740 -0.118 0.000 1.897 64 C HN 1.026 nan 8.230 nan 0.000 0.469 65 G N 0.777 109.602 108.800 0.041 0.000 2.434 65 G HA2 0.156 4.044 3.960 -0.120 0.000 0.671 65 G HA3 0.156 4.044 3.960 -0.120 0.000 0.671 65 G C -0.100 174.899 174.900 0.165 0.000 1.280 65 G CA 0.806 45.951 45.100 0.074 0.000 0.975 65 G HN 1.870 nan 8.290 nan 0.000 0.510 66 H N -0.362 118.753 119.070 0.074 0.000 2.321 66 H HA 0.218 4.702 4.556 -0.120 0.000 0.300 66 H C 1.320 176.740 175.328 0.154 0.000 1.087 66 H CA 2.285 58.393 56.048 0.100 0.000 1.319 66 H CB -0.126 29.672 29.762 0.060 0.000 1.379 66 H HN 0.460 nan 8.280 nan 0.000 0.501 67 L N -0.395 120.787 121.223 -0.067 0.000 2.333 67 L HA 0.575 4.843 4.340 -0.120 0.000 0.269 67 L C 0.325 177.149 176.870 -0.078 0.000 1.010 67 L CA -0.605 54.191 54.840 -0.072 0.000 0.818 67 L CB 2.407 44.397 42.059 -0.114 0.000 1.306 67 L HN 0.310 nan 8.230 nan 0.000 0.430 68 G N -0.129 108.602 108.800 -0.116 0.000 2.617 68 G HA2 0.378 4.266 3.960 -0.120 0.000 0.306 68 G HA3 0.378 4.266 3.960 -0.120 0.000 0.306 68 G C -2.264 172.537 174.900 -0.165 0.000 1.360 68 G CA -0.441 44.265 45.100 -0.656 0.000 0.983 68 G HN 0.556 nan 8.290 nan 0.000 0.496 69 W N 2.019 123.086 121.300 -0.388 0.000 2.238 69 W HA 0.611 5.200 4.660 -0.119 0.000 0.321 69 W C 0.220 176.581 176.519 -0.263 0.000 1.293 69 W CA 0.321 57.361 57.345 -0.509 0.000 1.204 69 W CB 1.547 30.697 29.460 -0.516 0.000 1.167 69 W HN 0.603 nan 8.180 nan 0.000 0.553 70 T N 3.492 117.461 114.554 -0.976 0.000 2.802 70 T HA 0.399 4.677 4.350 -0.120 0.000 0.311 70 T C -0.450 173.726 174.700 -0.873 0.000 1.405 70 T CA -0.450 61.243 62.100 -0.679 0.000 1.016 70 T CB 0.645 69.462 68.868 -0.085 0.000 1.352 70 T HN 0.440 nan 8.240 nan 0.000 0.498 71 T N 0.587 114.869 114.554 -0.453 0.000 2.922 71 T HA 0.724 5.002 4.350 -0.120 0.000 0.285 71 T C -0.489 174.184 174.700 -0.045 0.000 1.005 71 T CA -0.288 61.703 62.100 -0.181 0.000 1.061 71 T CB 1.247 70.109 68.868 -0.010 0.000 1.007 71 T HN 0.744 nan 8.240 nan 0.000 0.502 72 H N -0.789 118.184 119.070 -0.163 0.000 2.960 72 H HA 0.497 4.980 4.556 -0.121 0.000 0.338 72 H C 1.150 176.405 175.328 -0.123 0.000 1.261 72 H CA -1.012 54.960 56.048 -0.127 0.000 1.136 72 H CB 1.746 31.435 29.762 -0.123 0.000 1.875 72 H HN 0.591 nan 8.280 nan 0.000 0.550 73 R N -0.153 120.091 120.500 -0.427 0.000 2.096 73 R HA -0.082 4.186 4.340 -0.120 0.000 0.235 73 R C 0.939 177.184 176.300 -0.091 0.000 1.127 73 R CA 1.252 57.209 56.100 -0.237 0.000 0.968 73 R CB 0.140 30.274 30.300 -0.276 0.000 0.861 73 R HN 0.536 nan 8.270 nan 0.000 0.440 74 Q N -0.493 119.322 119.800 0.025 0.000 2.403 74 Q HA 0.186 4.454 4.340 -0.120 0.000 0.203 74 Q C 0.867 176.826 176.000 -0.068 0.000 0.932 74 Q CA 0.749 56.559 55.803 0.011 0.000 0.945 74 Q CB 1.553 30.334 28.738 0.071 0.000 1.045 74 Q HN 0.488 nan 8.270 nan 0.000 0.511 75 G N -0.368 108.348 108.800 -0.141 0.000 2.249 75 G HA2 -0.072 3.816 3.960 -0.120 0.000 0.089 75 G HA3 -0.072 3.816 3.960 -0.120 0.000 0.089 75 G C -1.656 172.978 174.900 -0.444 0.000 1.206 75 G CA -0.822 44.047 45.100 -0.385 0.000 1.190 75 G HN 0.045 nan 8.290 nan 0.000 0.454 76 Y N 0.496 120.768 120.300 -0.046 0.000 2.524 76 Y HA 0.863 5.342 4.550 -0.117 0.000 0.344 76 Y C 0.353 176.124 175.900 -0.215 0.000 1.012 76 Y CA -0.679 57.300 58.100 -0.202 0.000 1.068 76 Y CB 1.943 40.399 38.460 -0.007 0.000 1.249 76 Y HN 1.024 nan 8.280 nan 0.000 0.468 77 L N -1.293 119.770 121.223 -0.266 0.000 2.947 77 L HA 0.561 4.829 4.340 -0.120 0.000 0.267 77 L C -2.249 174.431 176.870 -0.316 0.000 1.004 77 L CA -1.539 53.189 54.840 -0.187 0.000 0.937 77 L CB 0.914 42.903 42.059 -0.117 0.000 1.496 77 L HN 0.422 nan 8.230 nan 0.000 0.409 78 Y N 0.117 120.396 120.300 -0.035 0.000 2.323 78 Y HA 0.757 5.234 4.550 -0.121 0.000 0.331 78 Y C 0.661 176.556 175.900 -0.008 0.000 1.092 78 Y CA 0.304 58.399 58.100 -0.009 0.000 1.150 78 Y CB 2.021 40.499 38.460 0.030 0.000 1.200 78 Y HN 0.793 nan 8.280 nan 0.000 0.472 79 S N 3.865 119.695 115.700 0.217 0.000 2.548 79 S HA 0.423 4.821 4.470 -0.120 0.000 0.286 79 S C -2.248 172.529 174.600 0.294 0.000 1.098 79 S CA -1.885 56.428 58.200 0.188 0.000 0.930 79 S CB 1.663 64.957 63.200 0.156 0.000 1.070 79 S HN 0.461 nan 8.310 nan 0.000 0.480 80 P HA 0.223 nan 4.420 nan 0.000 0.245 80 P C -0.221 177.113 177.300 0.056 0.000 1.206 80 P CA 0.220 63.366 63.100 0.078 0.000 0.781 80 P CB 0.130 31.801 31.700 -0.049 0.000 0.994 81 I N 0.880 121.414 120.570 -0.060 0.000 2.474 81 I HA 0.254 4.352 4.170 -0.120 0.000 0.294 81 I C 0.214 175.944 176.117 -0.646 0.000 1.005 81 I CA -1.323 59.783 61.300 -0.322 0.000 1.113 81 I CB 1.599 39.492 38.000 -0.179 0.000 1.289 81 I HN -0.183 nan 8.210 nan 0.000 0.436 82 D N 8.955 128.659 120.400 -1.160 0.000 2.346 82 D HA 0.111 4.680 4.640 -0.120 0.000 0.260 82 D C -1.499 174.457 176.300 -0.573 0.000 1.252 82 D CA -1.640 51.480 54.000 -1.466 0.000 0.895 82 D CB 1.612 41.588 40.800 -1.374 0.000 1.097 82 D HN 0.253 nan 8.370 nan 0.000 0.489 83 P HA -0.175 nan 4.420 nan 0.000 0.222 83 P C 1.149 178.379 177.300 -0.117 0.000 1.147 83 P CA 1.006 64.028 63.100 -0.129 0.000 0.790 83 P CB 0.473 32.163 31.700 -0.015 0.000 0.780 84 Q N 0.433 120.150 119.800 -0.138 0.000 2.134 84 Q HA -0.054 4.214 4.340 -0.120 0.000 0.195 84 Q C 2.074 178.008 176.000 -0.110 0.000 0.958 84 Q CA 1.956 57.706 55.803 -0.088 0.000 0.840 84 Q CB -0.255 28.459 28.738 -0.041 0.000 0.918 84 Q HN 0.236 nan 8.270 nan 0.000 0.467 85 T N -3.061 111.391 114.554 -0.171 0.000 3.067 85 T HA 0.127 4.405 4.350 -0.120 0.000 0.257 85 T C 0.342 174.950 174.700 -0.153 0.000 1.105 85 T CA 0.670 62.681 62.100 -0.149 0.000 1.104 85 T CB -0.210 68.559 68.868 -0.166 0.000 0.925 85 T HN 0.582 nan 8.240 nan 0.000 0.498 86 N N 0.396 118.980 118.700 -0.194 0.000 2.753 86 N HA -0.146 4.522 4.740 -0.120 0.000 0.251 86 N C -0.623 174.786 175.510 -0.168 0.000 1.097 86 N CA 0.857 53.809 53.050 -0.165 0.000 0.786 86 N CB -0.999 37.425 38.487 -0.104 0.000 1.137 86 N HN 0.566 nan 8.380 nan 0.000 0.566 87 K N -0.296 119.971 120.400 -0.220 0.000 2.295 87 K HA 0.536 4.784 4.320 -0.120 0.000 0.239 87 K C -2.693 173.745 176.600 -0.270 0.000 0.991 87 K CA -2.056 54.119 56.287 -0.186 0.000 0.845 87 K CB 1.435 33.851 32.500 -0.141 0.000 1.197 87 K HN -0.235 nan 8.250 nan 0.000 0.441 88 P HA -0.026 nan 4.420 nan 0.000 0.270 88 P C -0.934 176.268 177.300 -0.163 0.000 1.223 88 P CA -0.056 62.952 63.100 -0.153 0.000 0.785 88 P CB 0.320 32.009 31.700 -0.018 0.000 0.923 89 W N 2.110 123.403 121.300 -0.011 0.000 2.126 89 W HA 0.238 4.826 4.660 -0.120 0.000 0.346 89 W C -1.740 174.764 176.519 -0.026 0.000 1.279 89 W CA -1.380 55.951 57.345 -0.023 0.000 1.259 89 W CB -1.187 28.263 29.460 -0.016 0.000 1.133 89 W HN 0.341 nan 8.180 nan 0.000 0.592 90 P HA 0.063 nan 4.420 nan 0.000 0.268 90 P C -0.419 176.922 177.300 0.068 0.000 1.208 90 P CA -0.007 63.141 63.100 0.080 0.000 0.777 90 P CB 0.389 32.101 31.700 0.020 0.000 0.875 91 A N 2.795 125.633 122.820 0.029 0.000 2.406 91 A HA 0.286 4.534 4.320 -0.120 0.000 0.243 91 A C 0.352 177.917 177.584 -0.031 0.000 1.082 91 A CA -0.159 51.895 52.037 0.029 0.000 0.786 91 A CB -0.404 18.611 19.000 0.026 0.000 1.029 91 A HN 0.567 nan 8.150 nan 0.000 0.495 92 M N 3.863 123.460 119.600 -0.005 0.000 2.307 92 M HA 0.236 4.644 4.480 -0.120 0.000 0.346 92 M C -1.910 174.349 176.300 -0.068 0.000 1.552 92 M CA -1.680 53.582 55.300 -0.063 0.000 1.116 92 M CB 0.102 32.670 32.600 -0.054 0.000 1.889 92 M HN 0.462 nan 8.290 nan 0.000 0.460 93 P HA 0.004 nan 4.420 nan 0.000 0.269 93 P C -0.403 176.919 177.300 0.037 0.000 1.215 93 P CA -0.045 62.948 63.100 -0.178 0.000 0.780 93 P CB 0.695 32.139 31.700 -0.426 0.000 0.898 94 Q N 2.482 122.327 119.800 0.074 0.000 2.096 94 Q HA -0.191 4.077 4.340 -0.120 0.000 0.204 94 Q C 2.152 178.261 176.000 0.181 0.000 0.982 94 Q CA 2.731 58.614 55.803 0.134 0.000 0.850 94 Q CB -1.055 27.730 28.738 0.079 0.000 0.901 94 Q HN 0.592 nan 8.270 nan 0.000 0.422 95 S N -0.818 114.991 115.700 0.181 0.000 2.383 95 S HA -0.170 4.228 4.470 -0.120 0.000 0.229 95 S C 1.777 176.586 174.600 0.349 0.000 1.030 95 S CA 1.247 59.584 58.200 0.229 0.000 1.002 95 S CB -0.777 62.565 63.200 0.237 0.000 0.829 95 S HN 0.347 nan 8.310 nan 0.000 0.467 96 F N 1.837 121.860 119.950 0.121 0.000 2.075 96 F HA 0.070 4.523 4.527 -0.122 0.000 0.297 96 F C 2.658 178.487 175.800 0.049 0.000 1.113 96 F CA 1.145 59.270 58.000 0.208 0.000 1.218 96 F CB -1.422 37.755 39.000 0.295 0.000 0.984 96 F HN 0.305 nan 8.300 nan 0.000 0.472 97 H N -0.420 118.802 119.070 0.253 0.000 2.352 97 H HA -0.159 4.327 4.556 -0.118 0.000 0.299 97 H C 2.074 177.389 175.328 -0.022 0.000 1.097 97 H CA 1.410 57.492 56.048 0.056 0.000 1.311 97 H CB 0.022 29.826 29.762 0.070 0.000 1.377 97 H HN 0.094 nan 8.280 nan 0.000 0.504 98 N N 0.395 119.193 118.700 0.164 0.000 2.120 98 N HA -0.141 4.527 4.740 -0.120 0.000 0.188 98 N C 1.946 177.485 175.510 0.047 0.000 1.024 98 N CA 0.789 53.888 53.050 0.083 0.000 0.852 98 N CB -0.411 38.121 38.487 0.075 0.000 1.003 98 N HN 0.266 nan 8.380 nan 0.000 0.424 99 L N 0.528 121.769 121.223 0.031 0.000 2.056 99 L HA -0.034 4.234 4.340 -0.120 0.000 0.207 99 L C 2.533 179.377 176.870 -0.043 0.000 1.078 99 L CA 1.430 56.286 54.840 0.026 0.000 0.749 99 L CB -0.930 41.137 42.059 0.014 0.000 0.901 99 L HN 0.215 nan 8.230 nan 0.000 0.433 100 C N -0.427 118.702 119.300 -0.285 0.000 2.429 100 C HA -0.194 4.194 4.460 -0.120 0.000 0.277 100 C C 2.874 177.786 174.990 -0.131 0.000 1.262 100 C CA 1.404 60.149 59.018 -0.455 0.000 1.733 100 C CB -0.842 26.241 27.740 -1.095 0.000 2.010 100 C HN 0.769 nan 8.230 nan 0.000 0.483 101 Q N -0.008 119.769 119.800 -0.038 0.000 2.050 101 Q HA -0.190 4.078 4.340 -0.120 0.000 0.202 101 Q C 2.529 178.559 176.000 0.049 0.000 0.980 101 Q CA 1.602 57.427 55.803 0.036 0.000 0.840 101 Q CB -0.208 28.552 28.738 0.037 0.000 0.898 101 Q HN 0.674 nan 8.270 nan 0.000 0.424 102 R N -0.176 120.374 120.500 0.082 0.000 2.081 102 R HA -0.106 4.162 4.340 -0.120 0.000 0.235 102 R C 2.340 178.713 176.300 0.121 0.000 1.131 102 R CA 1.141 57.338 56.100 0.162 0.000 0.960 102 R CB -0.412 30.044 30.300 0.260 0.000 0.856 102 R HN 0.301 nan 8.270 nan 0.000 0.436 103 A N 1.478 124.303 122.820 0.008 0.000 1.898 103 A HA -0.059 4.189 4.320 -0.120 0.000 0.216 103 A C 2.420 179.829 177.584 -0.293 0.000 1.181 103 A CA 1.556 53.335 52.037 -0.429 0.000 0.620 103 A CB -0.598 18.155 19.000 -0.413 0.000 0.819 103 A HN 0.379 nan 8.150 nan 0.000 0.442 104 A N -0.849 121.886 122.820 -0.141 0.000 1.877 104 A HA -0.101 4.147 4.320 -0.120 0.000 0.216 104 A C 2.328 179.920 177.584 0.013 0.000 1.186 104 A CA 2.389 54.381 52.037 -0.075 0.000 0.620 104 A CB -1.384 17.669 19.000 0.089 0.000 0.822 104 A HN 0.427 nan 8.150 nan 0.000 0.443 105 T N 0.436 115.002 114.554 0.021 0.000 2.708 105 T HA -0.051 4.227 4.350 -0.120 0.000 0.266 105 T C 2.212 176.898 174.700 -0.024 0.000 1.037 105 T CA 1.708 63.819 62.100 0.019 0.000 1.146 105 T CB -0.535 68.350 68.868 0.029 0.000 0.865 105 T HN 0.613 nan 8.240 nan 0.000 0.435 106 A N 1.334 124.122 122.820 -0.055 0.000 1.978 106 A HA 0.121 4.369 4.320 -0.120 0.000 0.220 106 A C 2.492 180.003 177.584 -0.121 0.000 1.170 106 A CA 1.781 53.767 52.037 -0.085 0.000 0.636 106 A CB -0.861 18.056 19.000 -0.138 0.000 0.810 106 A HN 0.527 nan 8.150 nan 0.000 0.448 107 A N -2.319 120.421 122.820 -0.133 0.000 2.169 107 A HA 0.409 4.657 4.320 -0.120 0.000 0.212 107 A C 1.746 179.298 177.584 -0.053 0.000 1.153 107 A CA 1.340 53.320 52.037 -0.095 0.000 0.756 107 A CB -0.587 18.354 19.000 -0.098 0.000 0.813 107 A HN 1.843 nan 8.150 nan 0.000 0.471 108 G N -2.806 105.944 108.800 -0.085 0.000 2.175 108 G HA2 -0.197 3.691 3.960 -0.120 0.000 0.182 108 G HA3 -0.197 3.691 3.960 -0.120 0.000 0.182 108 G C -0.181 174.487 174.900 -0.387 0.000 1.003 108 G CA 0.031 44.986 45.100 -0.243 0.000 0.666 108 G HN 0.405 nan 8.290 nan 0.000 0.506 109 Y N 0.779 121.022 120.300 -0.095 0.000 2.836 109 Y HA 0.398 4.877 4.550 -0.119 0.000 0.359 109 Y C -1.184 174.724 175.900 0.013 0.000 1.060 109 Y CA -1.955 56.114 58.100 -0.051 0.000 1.161 109 Y CB 1.459 39.849 38.460 -0.117 0.000 1.225 109 Y HN 0.089 nan 8.280 nan 0.000 0.621 110 P HA -0.062 nan 4.420 nan 0.000 0.233 110 P C 0.134 177.492 177.300 0.096 0.000 1.167 110 P CA 1.177 64.322 63.100 0.075 0.000 0.770 110 P CB 0.639 32.351 31.700 0.020 0.000 0.837 111 D N -1.134 119.344 120.400 0.130 0.000 2.349 111 D HA 0.034 4.602 4.640 -0.120 0.000 0.214 111 D C 0.407 176.808 176.300 0.168 0.000 1.063 111 D CA -0.308 53.760 54.000 0.114 0.000 0.847 111 D CB -0.404 40.449 40.800 0.087 0.000 0.933 111 D HN 0.117 nan 8.370 nan 0.000 0.513 112 F N 2.789 122.781 119.950 0.070 0.000 2.590 112 F HA 0.013 4.466 4.527 -0.122 0.000 0.389 112 F C 0.252 176.074 175.800 0.037 0.000 1.049 112 F CA 0.245 58.276 58.000 0.050 0.000 1.199 112 F CB 0.271 39.287 39.000 0.027 0.000 1.058 112 F HN -0.230 nan 8.300 nan 0.000 0.556 113 Q N 8.721 128.240 119.800 -0.467 0.000 2.616 113 Q HA 0.272 4.540 4.340 -0.120 0.000 0.250 113 Q C -2.480 173.222 176.000 -0.497 0.000 0.991 113 Q CA -2.026 53.557 55.803 -0.366 0.000 0.707 113 Q CB 1.610 30.261 28.738 -0.145 0.000 1.247 113 Q HN 0.431 nan 8.270 nan 0.000 0.491 114 P HA 0.038 nan 4.420 nan 0.000 0.275 114 P C -0.524 176.733 177.300 -0.070 0.000 1.228 114 P CA -0.014 62.865 63.100 -0.369 0.000 0.786 114 P CB 1.016 32.611 31.700 -0.174 0.000 0.927 115 D N 0.298 120.671 120.400 -0.046 0.000 2.513 115 D HA 0.438 5.006 4.640 -0.120 0.000 0.222 115 D C -0.126 176.191 176.300 0.028 0.000 1.210 115 D CA -0.534 53.489 54.000 0.039 0.000 0.825 115 D CB 0.283 41.127 40.800 0.072 0.000 1.037 115 D HN 0.406 nan 8.370 nan 0.000 0.506 116 A N -0.443 122.375 122.820 -0.004 0.000 2.540 116 A HA 0.609 4.857 4.320 -0.120 0.000 0.297 116 A C -1.550 176.012 177.584 -0.036 0.000 1.056 116 A CA -0.878 51.147 52.037 -0.020 0.000 0.700 116 A CB 1.529 20.515 19.000 -0.024 0.000 1.280 116 A HN 0.307 nan 8.150 nan 0.000 0.398 117 C N 3.775 123.002 119.300 -0.122 0.000 2.442 117 C HA 0.674 5.062 4.460 -0.120 0.000 0.335 117 C C -0.963 173.895 174.990 -0.221 0.000 1.134 117 C CA -0.587 58.256 59.018 -0.291 0.000 1.344 117 C CB -0.233 27.253 27.740 -0.424 0.000 1.956 117 C HN 1.091 nan 8.230 nan 0.000 0.438 118 L N 7.553 128.666 121.223 -0.183 0.000 2.305 118 L HA 0.646 4.914 4.340 -0.120 0.000 0.281 118 L C -0.405 176.409 176.870 -0.092 0.000 1.085 118 L CA 0.238 55.000 54.840 -0.130 0.000 0.813 118 L CB 0.665 42.663 42.059 -0.102 0.000 1.157 118 L HN 0.621 nan 8.230 nan 0.000 0.436 119 I N 5.605 126.164 120.570 -0.020 0.000 2.355 119 I HA 0.348 4.446 4.170 -0.120 0.000 0.288 119 I C -0.310 175.981 176.117 0.289 0.000 0.999 119 I CA -0.380 60.996 61.300 0.127 0.000 1.163 119 I CB 0.904 38.989 38.000 0.141 0.000 1.316 119 I HN 0.647 nan 8.210 nan 0.000 0.454 120 N N 6.275 125.143 118.700 0.279 0.000 2.399 120 N HA 0.481 5.149 4.740 -0.120 0.000 0.295 120 N C -0.712 174.905 175.510 0.178 0.000 1.048 120 N CA -0.870 52.290 53.050 0.183 0.000 0.886 120 N CB 2.115 40.649 38.487 0.078 0.000 1.185 120 N HN 0.470 nan 8.380 nan 0.000 0.487 121 R N 2.589 123.010 120.500 -0.132 0.000 2.437 121 R HA 0.287 4.555 4.340 -0.120 0.000 0.310 121 R C -1.611 174.424 176.300 -0.442 0.000 0.955 121 R CA -0.522 55.341 56.100 -0.395 0.000 0.851 121 R CB 0.665 30.416 30.300 -0.915 0.000 1.161 121 R HN 0.528 nan 8.270 nan 0.000 0.446 122 Y N 2.487 122.624 120.300 -0.270 0.000 2.334 122 Y HA 0.471 4.935 4.550 -0.144 0.000 0.336 122 Y C 0.476 176.265 175.900 -0.185 0.000 0.960 122 Y CA -0.492 57.509 58.100 -0.166 0.000 1.164 122 Y CB 1.966 40.368 38.460 -0.097 0.000 1.155 122 Y HN 0.668 nan 8.280 nan 0.000 0.478 123 A N 5.123 127.922 122.820 -0.036 0.000 2.271 123 A HA 0.675 4.923 4.320 -0.120 0.000 0.288 123 A C -2.644 174.949 177.584 0.015 0.000 1.094 123 A CA -2.069 49.943 52.037 -0.041 0.000 0.828 123 A CB 0.136 19.104 19.000 -0.053 0.000 1.091 123 A HN 0.498 nan 8.150 nan 0.000 0.493 124 P HA 0.210 nan 4.420 nan 0.000 0.262 124 P C 1.008 178.327 177.300 0.032 0.000 1.182 124 P CA 2.208 65.324 63.100 0.026 0.000 0.761 124 P CB 0.516 32.231 31.700 0.024 0.000 0.795 125 G N 2.260 111.085 108.800 0.041 0.000 2.268 125 G HA2 -0.251 3.638 3.960 -0.120 0.000 0.240 125 G HA3 -0.251 3.638 3.960 -0.120 0.000 0.240 125 G C 0.526 175.461 174.900 0.058 0.000 1.010 125 G CA 0.013 45.138 45.100 0.041 0.000 0.618 125 G HN 0.851 nan 8.290 nan 0.000 0.516 126 A N 0.686 123.552 122.820 0.076 0.000 2.520 126 A HA 0.544 4.793 4.320 -0.120 0.000 0.235 126 A C 0.636 178.328 177.584 0.180 0.000 1.065 126 A CA 1.552 53.648 52.037 0.098 0.000 0.764 126 A CB 0.128 19.174 19.000 0.076 0.000 1.002 126 A HN 1.521 nan 8.150 nan 0.000 0.502 127 K N 0.051 120.541 120.400 0.150 0.000 2.522 127 K HA 0.798 5.046 4.320 -0.120 0.000 0.275 127 K C -1.934 174.760 176.600 0.156 0.000 1.006 127 K CA -0.932 55.457 56.287 0.170 0.000 0.890 127 K CB 1.374 33.924 32.500 0.084 0.000 1.475 127 K HN 0.508 nan 8.250 nan 0.000 0.441 128 L N 1.726 123.042 121.223 0.157 0.000 2.504 128 L HA 0.289 4.557 4.340 -0.120 0.000 0.265 128 L C -0.684 176.231 176.870 0.075 0.000 0.975 128 L CA 0.027 54.932 54.840 0.109 0.000 0.864 128 L CB 1.783 43.957 42.059 0.192 0.000 1.212 128 L HN 0.897 nan 8.230 nan 0.000 0.416 129 S N 3.679 119.405 115.700 0.044 0.000 2.589 129 S HA 0.346 4.744 4.470 -0.120 0.000 0.265 129 S C 0.318 174.967 174.600 0.081 0.000 1.342 129 S CA -0.635 57.584 58.200 0.032 0.000 1.005 129 S CB 0.540 63.748 63.200 0.013 0.000 0.909 129 S HN 0.555 nan 8.310 nan 0.000 0.555 130 L N 3.514 124.748 121.223 0.019 0.000 2.615 130 L HA 0.177 4.445 4.340 -0.120 0.000 0.284 130 L C 0.712 177.673 176.870 0.152 0.000 1.237 130 L CA 1.567 56.411 54.840 0.007 0.000 0.905 130 L CB -0.785 41.248 42.059 -0.044 0.000 1.149 130 L HN 1.012 nan 8.230 nan 0.000 0.499 131 H N 2.581 121.617 119.070 -0.057 0.000 2.967 131 H HA 0.445 4.928 4.556 -0.122 0.000 0.318 131 H C -1.530 173.554 175.328 -0.407 0.000 1.375 131 H CA -1.077 54.911 56.048 -0.100 0.000 1.132 131 H CB 1.050 30.688 29.762 -0.206 0.000 1.848 131 H HN 0.572 nan 8.280 nan 0.000 0.524 132 Q N 0.513 120.102 119.800 -0.351 0.000 2.345 132 Q HA 0.303 4.571 4.340 -0.120 0.000 0.268 132 Q C -1.303 174.677 176.000 -0.033 0.000 1.054 132 Q CA -0.915 54.681 55.803 -0.345 0.000 0.835 132 Q CB 2.195 30.636 28.738 -0.494 0.000 1.339 132 Q HN 0.486 nan 8.270 nan 0.000 0.447 133 D N 2.043 122.473 120.400 0.051 0.000 2.456 133 D HA 0.110 4.678 4.640 -0.120 0.000 0.219 133 D C -0.153 176.186 176.300 0.065 0.000 1.126 133 D CA -0.098 53.943 54.000 0.070 0.000 0.890 133 D CB 0.456 41.295 40.800 0.065 0.000 1.025 133 D HN 0.333 nan 8.370 nan 0.000 0.511 134 K N 0.551 121.012 120.400 0.101 0.000 2.676 134 K HA 0.218 4.466 4.320 -0.120 0.000 0.205 134 K C -0.380 176.327 176.600 0.178 0.000 1.084 134 K CA -0.442 55.911 56.287 0.112 0.000 1.057 134 K CB 0.754 33.300 32.500 0.076 0.000 0.791 134 K HN -0.033 nan 8.250 nan 0.000 0.484 135 D N 1.550 122.104 120.400 0.257 0.000 2.339 135 D HA 0.015 4.583 4.640 -0.120 0.000 0.217 135 D C -0.482 176.069 176.300 0.419 0.000 1.050 135 D CA 0.471 54.681 54.000 0.350 0.000 0.856 135 D CB 0.510 41.558 40.800 0.413 0.000 0.922 135 D HN 0.339 nan 8.370 nan 0.000 0.518 136 E N 1.275 121.657 120.200 0.304 0.000 2.301 136 E HA 0.131 4.409 4.350 -0.120 0.000 0.275 136 E C -1.239 175.427 176.600 0.110 0.000 1.030 136 E CA -1.541 54.965 56.400 0.176 0.000 0.852 136 E CB 1.068 30.843 29.700 0.124 0.000 1.060 136 E HN -0.075 nan 8.360 nan 0.000 0.401 137 P HA -0.160 nan 4.420 nan 0.000 0.215 137 P C -0.178 177.153 177.300 0.052 0.000 1.153 137 P CA 1.261 64.394 63.100 0.055 0.000 0.853 137 P CB 0.338 32.057 31.700 0.032 0.000 0.788 138 D N -0.538 119.891 120.400 0.049 0.000 2.453 138 D HA 0.187 4.755 4.640 -0.120 0.000 0.238 138 D C 1.047 177.379 176.300 0.053 0.000 1.088 138 D CA -0.459 53.571 54.000 0.050 0.000 0.854 138 D CB 0.436 41.267 40.800 0.052 0.000 1.076 138 D HN -0.130 nan 8.370 nan 0.000 0.533 139 L N 2.981 124.231 121.223 0.045 0.000 2.622 139 L HA 0.069 4.337 4.340 -0.120 0.000 0.233 139 L C 2.012 178.893 176.870 0.018 0.000 1.156 139 L CA 0.389 55.248 54.840 0.031 0.000 0.866 139 L CB -0.082 41.992 42.059 0.024 0.000 0.980 139 L HN 0.241 nan 8.230 nan 0.000 0.448 140 R N 0.449 120.970 120.500 0.035 0.000 2.240 140 R HA 0.169 4.437 4.340 -0.120 0.000 0.203 140 R C 0.978 177.311 176.300 0.054 0.000 1.011 140 R CA 0.253 56.378 56.100 0.042 0.000 1.007 140 R CB 0.059 30.391 30.300 0.054 0.000 0.911 140 R HN 0.213 nan 8.270 nan 0.000 0.468 141 A N 3.320 126.176 122.820 0.060 0.000 2.409 141 A HA 0.296 4.544 4.320 -0.120 0.000 0.262 141 A C -2.065 175.481 177.584 -0.064 0.000 1.113 141 A CA -1.440 50.643 52.037 0.077 0.000 0.790 141 A CB 0.131 19.240 19.000 0.182 0.000 1.046 141 A HN -0.031 nan 8.150 nan 0.000 0.496 142 P HA 0.430 nan 4.420 nan 0.000 0.277 142 P C -0.736 176.312 177.300 -0.421 0.000 1.271 142 P CA -0.179 62.589 63.100 -0.553 0.000 0.795 142 P CB 0.896 31.883 31.700 -1.188 0.000 1.101 143 I N -0.137 120.261 120.570 -0.286 0.000 2.466 143 I HA 0.233 4.331 4.170 -0.120 0.000 0.289 143 I C -0.376 175.680 176.117 -0.102 0.000 1.026 143 I CA -1.156 60.107 61.300 -0.062 0.000 1.078 143 I CB 2.316 40.351 38.000 0.059 0.000 1.249 143 I HN -0.035 nan 8.210 nan 0.000 0.429 144 V N 4.937 124.842 119.914 -0.016 0.000 2.370 144 V HA 0.306 4.354 4.120 -0.120 0.000 0.279 144 V C 0.170 176.347 176.094 0.139 0.000 1.029 144 V CA -0.295 61.984 62.300 -0.034 0.000 0.870 144 V CB 1.507 33.326 31.823 -0.006 0.000 0.984 144 V HN 0.762 nan 8.190 nan 0.000 0.451 145 S N 4.650 120.358 115.700 0.014 0.000 2.451 145 S HA 0.746 5.144 4.470 -0.120 0.000 0.301 145 S C -0.858 173.745 174.600 0.004 0.000 1.116 145 S CA -0.482 57.753 58.200 0.059 0.000 1.093 145 S CB 1.383 64.656 63.200 0.123 0.000 1.017 145 S HN 0.478 nan 8.310 nan 0.000 0.482 146 V N 4.519 124.456 119.914 0.038 0.000 2.443 146 V HA 0.485 4.533 4.120 -0.120 0.000 0.293 146 V C -0.244 175.850 176.094 -0.000 0.000 1.021 146 V CA -0.729 61.576 62.300 0.010 0.000 0.848 146 V CB 1.689 33.533 31.823 0.035 0.000 0.998 146 V HN 0.897 nan 8.190 nan 0.000 0.424 147 S N 5.845 121.534 115.700 -0.018 0.000 2.525 147 S HA 0.843 5.242 4.470 -0.120 0.000 0.290 147 S C -0.523 174.055 174.600 -0.036 0.000 1.152 147 S CA -0.530 57.668 58.200 -0.002 0.000 1.072 147 S CB 1.186 64.382 63.200 -0.007 0.000 1.027 147 S HN 0.529 nan 8.310 nan 0.000 0.500 148 L N 1.693 122.935 121.223 0.031 0.000 2.422 148 L HA 0.749 5.017 4.340 -0.120 0.000 0.264 148 L C 0.664 177.593 176.870 0.098 0.000 0.984 148 L CA -0.524 54.355 54.840 0.065 0.000 0.819 148 L CB 1.849 43.978 42.059 0.117 0.000 1.330 148 L HN 0.936 nan 8.230 nan 0.000 0.410 149 G N 1.709 110.527 108.800 0.030 0.000 2.496 149 G HA2 -0.213 3.675 3.960 -0.120 0.000 0.243 149 G HA3 -0.213 3.675 3.960 -0.120 0.000 0.243 149 G C -0.439 174.306 174.900 -0.259 0.000 1.176 149 G CA -0.569 44.249 45.100 -0.471 0.000 0.940 149 G HN 0.495 nan 8.290 nan 0.000 0.573 150 L N 3.484 124.641 121.223 -0.110 0.000 2.483 150 L HA 0.315 4.583 4.340 -0.120 0.000 0.276 150 L C -1.182 175.691 176.870 0.004 0.000 1.213 150 L CA -1.140 53.698 54.840 -0.002 0.000 0.843 150 L CB 0.338 42.393 42.059 -0.007 0.000 1.107 150 L HN 0.501 nan 8.230 nan 0.000 0.487 151 P HA 0.272 nan 4.420 nan 0.000 0.275 151 P C -1.265 176.033 177.300 -0.003 0.000 1.228 151 P CA -0.344 62.775 63.100 0.031 0.000 0.786 151 P CB 1.563 33.297 31.700 0.056 0.000 0.927 152 A N 3.136 125.949 122.820 -0.012 0.000 2.498 152 A HA 0.645 4.893 4.320 -0.120 0.000 0.298 152 A C -0.505 177.099 177.584 0.033 0.000 1.075 152 A CA -0.914 51.102 52.037 -0.035 0.000 0.714 152 A CB 1.067 19.972 19.000 -0.158 0.000 1.299 152 A HN 0.449 nan 8.150 nan 0.000 0.407 153 I N 1.806 122.398 120.570 0.037 0.000 2.301 153 I HA 0.218 4.316 4.170 -0.120 0.000 0.292 153 I C -0.729 175.464 176.117 0.127 0.000 1.046 153 I CA -0.008 61.342 61.300 0.083 0.000 1.282 153 I CB 0.544 38.568 38.000 0.040 0.000 1.409 153 I HN 0.626 nan 8.210 nan 0.000 0.484 154 F N 7.758 127.750 119.950 0.071 0.000 2.411 154 F HA 0.334 4.786 4.527 -0.125 0.000 0.355 154 F C 0.173 176.075 175.800 0.170 0.000 1.117 154 F CA -0.333 57.743 58.000 0.128 0.000 1.139 154 F CB 0.696 39.817 39.000 0.202 0.000 1.120 154 F HN 0.472 nan 8.300 nan 0.000 0.493 155 Q N 6.532 126.092 119.800 -0.400 0.000 2.342 155 Q HA 0.670 4.938 4.340 -0.120 0.000 0.267 155 Q C -1.770 173.993 176.000 -0.396 0.000 1.038 155 Q CA -0.845 54.773 55.803 -0.308 0.000 0.832 155 Q CB 2.638 31.236 28.738 -0.234 0.000 1.323 155 Q HN 0.659 nan 8.270 nan 0.000 0.448 156 F N -1.317 118.480 119.950 -0.254 0.000 2.631 156 F HA 0.875 5.328 4.527 -0.123 0.000 0.308 156 F C -0.388 175.323 175.800 -0.150 0.000 1.097 156 F CA -0.619 57.270 58.000 -0.185 0.000 0.952 156 F CB 1.175 40.160 39.000 -0.024 0.000 1.307 156 F HN 0.695 nan 8.300 nan 0.000 0.450 157 G N 0.157 108.949 108.800 -0.014 0.000 3.414 157 G HA2 0.674 4.562 3.960 -0.120 0.000 0.196 157 G HA3 0.674 4.562 3.960 -0.120 0.000 0.196 157 G C -0.411 174.237 174.900 -0.419 0.000 1.486 157 G CA -0.302 44.687 45.100 -0.186 0.000 0.811 157 G HN 1.122 nan 8.290 nan 0.000 0.704 158 G N -1.223 107.391 108.800 -0.311 0.000 3.243 158 G HA2 0.451 4.339 3.960 -0.120 0.000 0.248 158 G HA3 0.451 4.339 3.960 -0.120 0.000 0.248 158 G C 1.057 175.992 174.900 0.059 0.000 1.267 158 G CA 0.065 44.902 45.100 -0.438 0.000 0.906 158 G HN 1.000 nan 8.290 nan 0.000 0.592 159 L N -1.996 119.340 121.223 0.189 0.000 2.362 159 L HA 0.367 4.635 4.340 -0.120 0.000 0.219 159 L C 0.775 177.807 176.870 0.269 0.000 1.134 159 L CA 0.942 55.941 54.840 0.264 0.000 0.807 159 L CB -0.359 41.824 42.059 0.207 0.000 0.927 159 L HN 0.021 nan 8.230 nan 0.000 0.447 160 K N 0.143 120.668 120.400 0.208 0.000 2.208 160 K HA 0.304 4.552 4.320 -0.120 0.000 0.247 160 K C 0.333 176.932 176.600 -0.001 0.000 0.953 160 K CA -0.786 55.600 56.287 0.165 0.000 0.837 160 K CB 2.359 34.888 32.500 0.048 0.000 1.131 160 K HN -0.133 nan 8.250 nan 0.000 0.431 161 R N 0.789 121.065 120.500 -0.373 0.000 2.237 161 R HA -0.066 4.203 4.340 -0.120 0.000 0.219 161 R C 0.155 176.180 176.300 -0.457 0.000 1.080 161 R CA 1.341 56.850 56.100 -0.985 0.000 0.995 161 R CB 0.092 29.799 30.300 -0.988 0.000 0.875 161 R HN 0.424 nan 8.270 nan 0.000 0.462 162 N N 0.564 119.116 118.700 -0.247 0.000 2.401 162 N HA 0.081 4.749 4.740 -0.120 0.000 0.264 162 N C -1.565 173.868 175.510 -0.127 0.000 1.238 162 N CA -0.176 52.772 53.050 -0.170 0.000 0.889 162 N CB 0.733 39.145 38.487 -0.125 0.000 1.196 162 N HN 0.074 nan 8.380 nan 0.000 0.511 163 D N 0.176 120.497 120.400 -0.131 0.000 2.294 163 D HA 0.286 4.854 4.640 -0.120 0.000 0.250 163 D C -2.206 174.011 176.300 -0.138 0.000 1.058 163 D CA -1.601 52.331 54.000 -0.114 0.000 0.950 163 D CB 0.396 41.129 40.800 -0.111 0.000 1.158 163 D HN -0.028 nan 8.370 nan 0.000 0.453 164 P HA 0.006 nan 4.420 nan 0.000 0.258 164 P C -0.488 176.691 177.300 -0.201 0.000 1.172 164 P CA 0.339 63.355 63.100 -0.141 0.000 0.762 164 P CB 0.314 31.945 31.700 -0.114 0.000 0.764 165 L N 4.452 125.548 121.223 -0.211 0.000 2.305 165 L HA 0.283 4.551 4.340 -0.120 0.000 0.281 165 L C 0.927 177.585 176.870 -0.353 0.000 1.085 165 L CA -0.174 54.492 54.840 -0.289 0.000 0.813 165 L CB 0.575 42.496 42.059 -0.230 0.000 1.157 165 L HN 0.277 nan 8.230 nan 0.000 0.436 166 K N 3.705 123.736 120.400 -0.616 0.000 2.208 166 K HA 0.631 4.879 4.320 -0.120 0.000 0.247 166 K C -0.826 175.446 176.600 -0.546 0.000 0.953 166 K CA -0.916 55.002 56.287 -0.616 0.000 0.837 166 K CB 2.060 34.049 32.500 -0.852 0.000 1.131 166 K HN 0.480 nan 8.250 nan 0.000 0.431 167 R N 1.585 121.949 120.500 -0.228 0.000 2.562 167 R HA 0.547 4.815 4.340 -0.120 0.000 0.298 167 R C -0.916 175.464 176.300 0.133 0.000 0.961 167 R CA -0.776 55.299 56.100 -0.042 0.000 0.881 167 R CB 1.175 31.459 30.300 -0.026 0.000 1.159 167 R HN 0.360 nan 8.270 nan 0.000 0.450 168 L N 3.609 125.003 121.223 0.284 0.000 2.439 168 L HA 0.351 4.619 4.340 -0.120 0.000 0.270 168 L C -1.117 175.908 176.870 0.258 0.000 0.972 168 L CA -1.023 54.011 54.840 0.323 0.000 0.836 168 L CB 2.146 44.510 42.059 0.508 0.000 1.255 168 L HN 0.380 nan 8.230 nan 0.000 0.404 169 L N 4.653 125.971 121.223 0.158 0.000 2.367 169 L HA 0.416 4.684 4.340 -0.120 0.000 0.275 169 L C -0.853 176.079 176.870 0.103 0.000 1.129 169 L CA 0.404 55.316 54.840 0.119 0.000 0.839 169 L CB 0.680 42.788 42.059 0.080 0.000 1.133 169 L HN 0.423 nan 8.230 nan 0.000 0.453 170 L N 5.669 126.947 121.223 0.091 0.000 2.305 170 L HA 0.538 4.806 4.340 -0.120 0.000 0.284 170 L C -0.141 176.756 176.870 0.044 0.000 1.013 170 L CA -0.471 54.398 54.840 0.049 0.000 0.819 170 L CB 1.478 43.559 42.059 0.036 0.000 1.227 170 L HN 0.666 nan 8.230 nan 0.000 0.417 171 E N 0.752 120.982 120.200 0.051 0.000 2.334 171 E HA 0.275 4.553 4.350 -0.120 0.000 0.256 171 E C -0.642 176.021 176.600 0.105 0.000 0.958 171 E CA -0.983 55.469 56.400 0.087 0.000 0.821 171 E CB 1.516 31.280 29.700 0.107 0.000 1.269 171 E HN 0.468 nan 8.360 nan 0.000 0.413 172 H N 0.197 119.301 119.070 0.058 0.000 3.157 172 H HA -0.085 4.393 4.556 -0.130 0.000 0.299 172 H C 0.835 176.239 175.328 0.127 0.000 0.961 172 H CA 2.020 58.103 56.048 0.059 0.000 1.428 172 H CB 0.090 29.918 29.762 0.109 0.000 1.459 172 H HN 0.831 nan 8.280 nan 0.000 0.566 173 G N 4.625 113.210 108.800 -0.359 0.000 2.195 173 G HA2 -0.251 3.637 3.960 -0.120 0.000 0.246 173 G HA3 -0.251 3.637 3.960 -0.120 0.000 0.246 173 G C -0.070 174.817 174.900 -0.022 0.000 0.984 173 G CA 0.211 45.198 45.100 -0.189 0.000 0.633 173 G HN 0.660 nan 8.290 nan 0.000 0.525 174 D N 0.636 121.026 120.400 -0.016 0.000 2.417 174 D HA 0.474 5.042 4.640 -0.120 0.000 0.250 174 D C 0.349 176.619 176.300 -0.051 0.000 1.166 174 D CA 0.303 54.294 54.000 -0.016 0.000 0.881 174 D CB 1.711 42.497 40.800 -0.024 0.000 1.164 174 D HN 0.209 nan 8.370 nan 0.000 0.467 175 V N 3.039 122.908 119.914 -0.075 0.000 2.540 175 V HA 0.454 4.502 4.120 -0.120 0.000 0.302 175 V C 0.006 175.906 176.094 -0.323 0.000 1.035 175 V CA -0.767 61.439 62.300 -0.157 0.000 0.873 175 V CB 2.174 33.923 31.823 -0.123 0.000 0.992 175 V HN 0.231 nan 8.190 nan 0.000 0.428 176 V N 4.873 124.520 119.914 -0.445 0.000 2.638 176 V HA 0.464 4.512 4.120 -0.120 0.000 0.306 176 V C -0.437 175.132 176.094 -0.874 0.000 1.052 176 V CA -0.690 61.140 62.300 -0.784 0.000 0.885 176 V CB 2.248 33.358 31.823 -1.188 0.000 0.999 176 V HN 0.581 nan 8.190 nan 0.000 0.424 177 V N 3.727 123.148 119.914 -0.821 0.000 2.318 177 V HA 0.310 4.358 4.120 -0.120 0.000 0.271 177 V C -0.754 174.916 176.094 -0.707 0.000 1.030 177 V CA -0.482 61.414 62.300 -0.674 0.000 0.844 177 V CB 0.781 32.296 31.823 -0.514 0.000 1.015 177 V HN 0.920 nan 8.190 nan 0.000 0.460 178 W N 4.111 125.171 121.300 -0.401 0.000 2.422 178 W HA 0.630 5.214 4.660 -0.127 0.000 0.349 178 W C 0.855 177.133 176.519 -0.403 0.000 1.062 178 W CA -0.245 56.870 57.345 -0.384 0.000 1.497 178 W CB 1.010 30.247 29.460 -0.372 0.000 1.407 178 W HN 0.701 nan 8.180 nan 0.000 0.393 179 G N 0.782 109.483 108.800 -0.164 0.000 3.042 179 G HA2 0.671 4.559 3.960 -0.120 0.000 0.278 179 G HA3 0.671 4.559 3.960 -0.120 0.000 0.278 179 G C 0.405 175.254 174.900 -0.085 0.000 1.371 179 G CA -0.108 44.892 45.100 -0.166 0.000 1.009 179 G HN 0.809 nan 8.290 nan 0.000 0.523 180 G N -0.372 108.410 108.800 -0.030 0.000 2.596 180 G HA2 -0.334 3.554 3.960 -0.120 0.000 0.295 180 G HA3 -0.334 3.554 3.960 -0.120 0.000 0.295 180 G C 1.073 175.882 174.900 -0.151 0.000 1.240 180 G CA 0.985 46.051 45.100 -0.056 0.000 0.985 180 G HN 0.853 nan 8.290 nan 0.000 0.555 181 E N 0.266 120.347 120.200 -0.199 0.000 2.106 181 E HA -0.109 4.169 4.350 -0.120 0.000 0.192 181 E C 2.929 179.007 176.600 -0.870 0.000 0.984 181 E CA 1.836 58.031 56.400 -0.341 0.000 0.806 181 E CB -0.240 29.344 29.700 -0.193 0.000 0.750 181 E HN 0.679 nan 8.360 nan 0.000 0.458 182 S N 0.605 115.760 115.700 -0.907 0.000 2.440 182 S HA -0.217 4.181 4.470 -0.120 0.000 0.238 182 S C 1.879 176.104 174.600 -0.625 0.000 1.010 182 S CA 1.184 58.710 58.200 -1.124 0.000 0.972 182 S CB -0.269 62.775 63.200 -0.260 0.000 0.774 182 S HN 0.117 nan 8.310 nan 0.000 0.501 183 R N 1.362 121.637 120.500 -0.375 0.000 2.193 183 R HA 0.144 4.412 4.340 -0.120 0.000 0.229 183 R C 1.519 177.688 176.300 -0.219 0.000 1.110 183 R CA 1.365 57.326 56.100 -0.231 0.000 0.988 183 R CB -0.668 29.542 30.300 -0.150 0.000 0.871 183 R HN 0.595 nan 8.270 nan 0.000 0.458 184 L N -0.312 120.770 121.223 -0.236 0.000 2.728 184 L HA 0.322 4.590 4.340 -0.120 0.000 0.238 184 L C -0.054 176.856 176.870 0.067 0.000 1.143 184 L CA -0.617 54.170 54.840 -0.088 0.000 0.937 184 L CB 0.003 42.038 42.059 -0.040 0.000 1.225 184 L HN -0.012 nan 8.230 nan 0.000 0.507 185 F N -0.488 119.412 119.950 -0.082 0.000 2.459 185 F HA 0.126 4.580 4.527 -0.122 0.000 0.346 185 F C 0.548 176.362 175.800 0.024 0.000 1.128 185 F CA -0.912 57.085 58.000 -0.005 0.000 1.268 185 F CB 0.526 39.534 39.000 0.013 0.000 1.161 185 F HN -0.125 nan 8.300 nan 0.000 0.583 186 Y N 2.839 123.253 120.300 0.191 0.000 2.425 186 Y HA 0.104 4.581 4.550 -0.121 0.000 0.331 186 Y C 0.676 176.564 175.900 -0.020 0.000 1.157 186 Y CA 0.133 58.235 58.100 0.003 0.000 1.372 186 Y CB 0.205 38.629 38.460 -0.061 0.000 1.253 186 Y HN 0.388 nan 8.280 nan 0.000 0.536 187 H N 0.523 119.452 119.070 -0.235 0.000 2.990 187 H HA 0.845 5.327 4.556 -0.122 0.000 0.336 187 H C -0.744 174.306 175.328 -0.464 0.000 1.306 187 H CA -1.083 54.706 56.048 -0.431 0.000 1.118 187 H CB 1.493 30.923 29.762 -0.553 0.000 1.856 187 H HN 0.770 nan 8.280 nan 0.000 0.538 188 G N -0.157 108.363 108.800 -0.467 0.000 2.489 188 G HA2 0.437 4.325 3.960 -0.120 0.000 0.305 188 G HA3 0.437 4.325 3.960 -0.120 0.000 0.305 188 G C -1.943 172.844 174.900 -0.187 0.000 1.311 188 G CA -0.704 44.269 45.100 -0.211 0.000 0.813 188 G HN 0.446 nan 8.290 nan 0.000 0.480 189 I N 0.927 121.491 120.570 -0.011 0.000 2.533 189 I HA 0.342 4.440 4.170 -0.120 0.000 0.290 189 I C 0.147 176.272 176.117 0.012 0.000 1.056 189 I CA -0.525 60.779 61.300 0.007 0.000 1.057 189 I CB 1.572 39.583 38.000 0.018 0.000 1.240 189 I HN 0.579 nan 8.210 nan 0.000 0.423 190 Q N 5.748 125.542 119.800 -0.011 0.000 2.417 190 Q HA 0.258 4.527 4.340 -0.120 0.000 0.241 190 Q C -2.177 173.834 176.000 0.018 0.000 1.008 190 Q CA -1.457 54.345 55.803 -0.002 0.000 0.901 190 Q CB 0.265 28.996 28.738 -0.012 0.000 1.259 190 Q HN 0.288 nan 8.270 nan 0.000 0.489 191 P HA -0.131 nan 4.420 nan 0.000 0.260 191 P C -0.901 176.418 177.300 0.032 0.000 1.172 191 P CA 0.177 63.301 63.100 0.041 0.000 0.760 191 P CB 0.235 31.952 31.700 0.028 0.000 0.773 192 L N 4.413 125.665 121.223 0.048 0.000 2.477 192 L HA 0.053 4.321 4.340 -0.120 0.000 0.272 192 L C 0.783 177.668 176.870 0.026 0.000 1.157 192 L CA 0.316 55.171 54.840 0.025 0.000 0.889 192 L CB -0.332 41.755 42.059 0.047 0.000 1.158 192 L HN 0.225 nan 8.230 nan 0.000 0.473 193 K N 4.622 125.033 120.400 0.019 0.000 2.401 193 K HA 0.432 4.680 4.320 -0.120 0.000 0.278 193 K C -0.050 176.569 176.600 0.031 0.000 1.018 193 K CA -0.124 56.178 56.287 0.025 0.000 0.981 193 K CB 0.687 33.202 32.500 0.025 0.000 0.933 193 K HN 0.813 nan 8.250 nan 0.000 0.477 194 A N 2.710 125.551 122.820 0.035 0.000 2.466 194 A HA 0.490 4.738 4.320 -0.120 0.000 0.238 194 A C 0.486 178.106 177.584 0.059 0.000 1.074 194 A CA 0.666 52.729 52.037 0.044 0.000 0.774 194 A CB 0.111 19.136 19.000 0.041 0.000 1.015 194 A HN 0.950 nan 8.150 nan 0.000 0.498 195 G N -0.990 107.859 108.800 0.081 0.000 2.321 195 G HA2 0.492 4.380 3.960 -0.120 0.000 0.296 195 G HA3 0.492 4.380 3.960 -0.120 0.000 0.296 195 G C -1.527 173.485 174.900 0.187 0.000 1.287 195 G CA -0.278 44.893 45.100 0.118 0.000 0.846 195 G HN 1.475 nan 8.290 nan 0.000 0.508 196 F N 0.822 120.797 119.950 0.041 0.000 2.565 196 F HA 0.791 5.313 4.527 -0.009 0.000 0.313 196 F C -0.952 174.889 175.800 0.069 0.000 1.091 196 F CA -0.770 57.257 58.000 0.046 0.000 0.915 196 F CB 2.287 41.297 39.000 0.018 0.000 1.208 196 F HN 0.667 nan 8.300 nan 0.000 0.453 197 H N 6.664 125.087 119.070 -1.078 0.000 2.759 197 H HA 0.356 4.845 4.556 -0.111 0.000 0.354 197 H C -2.470 172.179 175.328 -1.131 0.000 1.074 197 H CA -2.006 53.544 56.048 -0.830 0.000 1.226 197 H CB 2.891 32.419 29.762 -0.390 0.000 1.648 197 H HN 0.341 nan 8.280 nan 0.000 0.529 198 P HA -0.115 nan 4.420 nan 0.000 0.217 198 P C 1.397 178.630 177.300 -0.111 0.000 1.148 198 P CA 1.222 64.088 63.100 -0.390 0.000 0.828 198 P CB 0.434 31.984 31.700 -0.249 0.000 0.783 199 L N -2.191 119.089 121.223 0.095 0.000 2.354 199 L HA 0.062 4.330 4.340 -0.120 0.000 0.212 199 L C 1.939 178.878 176.870 0.114 0.000 1.091 199 L CA 1.625 56.538 54.840 0.122 0.000 0.828 199 L CB -0.793 41.349 42.059 0.137 0.000 0.973 199 L HN 0.087 nan 8.230 nan 0.000 0.461 200 T N -4.511 110.099 114.554 0.093 0.000 3.044 200 T HA 0.229 4.507 4.350 -0.120 0.000 0.260 200 T C 1.298 176.007 174.700 0.016 0.000 1.019 200 T CA -0.229 61.926 62.100 0.092 0.000 0.921 200 T CB 0.788 69.686 68.868 0.051 0.000 1.053 200 T HN -0.010 nan 8.240 nan 0.000 0.533 201 I N 2.171 122.690 120.570 -0.084 0.000 4.859 201 I HA -0.296 3.802 4.170 -0.120 0.000 0.039 201 I C 0.610 176.717 176.117 -0.018 0.000 0.634 201 I CA 2.442 63.709 61.300 -0.056 0.000 0.411 201 I CB -1.977 36.089 38.000 0.109 0.000 0.442 201 I HN 0.665 nan 8.210 nan 0.000 0.151 202 D N 1.386 121.800 120.400 0.022 0.000 2.582 202 D HA 0.352 4.920 4.640 -0.120 0.000 0.246 202 D C 0.227 176.507 176.300 -0.033 0.000 1.334 202 D CA 0.368 54.387 54.000 0.032 0.000 0.805 202 D CB -0.270 40.572 40.800 0.070 0.000 1.087 202 D HN 0.716 nan 8.370 nan 0.000 0.499 203 C N -1.044 118.194 119.300 -0.103 0.000 3.259 203 C HA 0.882 5.270 4.460 -0.120 0.000 0.328 203 C C -0.510 174.339 174.990 -0.235 0.000 1.425 203 C CA -1.196 57.709 59.018 -0.188 0.000 1.465 203 C CB 1.837 29.377 27.740 -0.334 0.000 1.890 203 C HN 0.283 nan 8.230 nan 0.000 0.450 204 R N -0.012 120.342 120.500 -0.243 0.000 2.670 204 R HA 0.692 4.960 4.340 -0.120 0.000 0.289 204 R C -2.063 174.106 176.300 -0.218 0.000 0.965 204 R CA -0.335 55.666 56.100 -0.166 0.000 0.899 204 R CB 1.387 31.638 30.300 -0.081 0.000 1.173 204 R HN 0.856 nan 8.270 nan 0.000 0.456 205 Y N 1.474 121.823 120.300 0.081 0.000 2.468 205 Y HA 0.410 4.912 4.550 -0.080 0.000 0.342 205 Y C 0.062 176.034 175.900 0.121 0.000 1.021 205 Y CA -0.748 57.424 58.100 0.121 0.000 1.079 205 Y CB 2.286 40.800 38.460 0.091 0.000 1.226 205 Y HN 0.534 nan 8.280 nan 0.000 0.460 206 N N 3.234 122.139 118.700 0.342 0.000 2.397 206 N HA 0.409 5.077 4.740 -0.120 0.000 0.291 206 N C -2.173 173.417 175.510 0.132 0.000 1.065 206 N CA -0.339 52.837 53.050 0.208 0.000 0.884 206 N CB 1.412 40.043 38.487 0.240 0.000 1.551 206 N HN 0.686 nan 8.380 nan 0.000 0.487 207 L N 2.080 123.306 121.223 0.005 0.000 2.317 207 L HA 0.539 4.807 4.340 -0.120 0.000 0.281 207 L C 0.085 176.860 176.870 -0.158 0.000 1.024 207 L CA -0.706 54.031 54.840 -0.172 0.000 0.810 207 L CB 1.917 43.741 42.059 -0.391 0.000 1.240 207 L HN 0.571 nan 8.230 nan 0.000 0.427 208 T N -1.015 113.401 114.554 -0.231 0.000 2.890 208 T HA 0.567 4.846 4.350 -0.120 0.000 0.295 208 T C -0.633 173.959 174.700 -0.179 0.000 0.993 208 T CA -0.518 61.529 62.100 -0.090 0.000 0.979 208 T CB 0.539 69.406 68.868 -0.002 0.000 0.967 208 T HN 0.086 nan 8.240 nan 0.000 0.441 209 F N 2.511 122.510 119.950 0.081 0.000 2.410 209 F HA 0.699 5.153 4.527 -0.121 0.000 0.348 209 F C 1.030 176.968 175.800 0.230 0.000 1.106 209 F CA -0.711 57.369 58.000 0.134 0.000 1.163 209 F CB 1.182 40.294 39.000 0.187 0.000 1.129 209 F HN 0.419 nan 8.300 nan 0.000 0.516 210 R N 1.070 121.740 120.500 0.284 0.000 2.771 210 R HA 0.397 4.665 4.340 -0.120 0.000 0.274 210 R C -1.335 174.988 176.300 0.040 0.000 0.987 210 R CA -1.050 55.185 56.100 0.225 0.000 0.908 210 R CB 1.576 31.964 30.300 0.147 0.000 1.213 210 R HN 0.531 nan 8.270 nan 0.000 0.468 211 Q N 0.992 120.813 119.800 0.035 0.000 2.465 211 Q HA 0.359 4.627 4.340 -0.120 0.000 0.237 211 Q C -0.124 175.796 176.000 -0.134 0.000 1.051 211 Q CA -0.260 55.494 55.803 -0.081 0.000 0.874 211 Q CB 1.693 30.416 28.738 -0.024 0.000 1.207 211 Q HN 0.821 nan 8.270 nan 0.000 0.508 212 A N 2.433 125.076 122.820 -0.294 0.000 2.115 212 A HA 0.245 4.493 4.320 -0.120 0.000 0.211 212 A C 1.054 178.475 177.584 -0.271 0.000 1.169 212 A CA 0.420 52.135 52.037 -0.538 0.000 0.787 212 A CB 0.268 18.407 19.000 -1.436 0.000 0.858 212 A HN 0.662 nan 8.150 nan 0.000 0.474 213 G N -0.842 107.878 108.800 -0.133 0.000 2.606 213 G HA2 0.570 4.458 3.960 -0.120 0.000 0.252 213 G HA3 0.570 4.458 3.960 -0.120 0.000 0.252 213 G C -0.208 174.687 174.900 -0.009 0.000 1.206 213 G CA 0.713 45.799 45.100 -0.022 0.000 0.861 213 G HN 1.018 nan 8.290 nan 0.000 0.561 214 K N 0.000 120.411 120.400 0.018 0.000 2.780 214 K HA 0.000 4.248 4.320 -0.120 0.000 0.191 214 K CA 0.000 nan 56.287 nan 0.000 0.838 214 K CB 0.000 nan 32.500 nan 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543