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 2fdf_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 0.000 176.919 176.870 0.081 0.000 1.165 15 L CA 0.000 54.845 54.840 0.008 0.000 0.813 15 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 16 A N 0.088 122.975 122.820 0.112 0.000 2.475 16 A HA 0.905 5.225 4.320 0.001 0.000 0.281 16 A C -0.780 176.874 177.584 0.117 0.000 1.263 16 A CA -0.234 51.920 52.037 0.195 0.000 0.776 16 A CB 0.507 19.762 19.000 0.424 0.000 1.347 16 A HN 0.981 nan 8.150 nan 0.000 0.443 17 A N -0.607 122.278 122.820 0.109 0.000 2.476 17 A HA 0.485 4.806 4.320 0.001 0.000 0.275 17 A C 1.379 178.970 177.584 0.012 0.000 1.133 17 A CA 0.888 52.954 52.037 0.047 0.000 0.797 17 A CB -1.405 17.625 19.000 0.050 0.000 1.081 17 A HN 2.739 nan 8.150 nan 0.000 0.510 18 G N 0.932 109.750 108.800 0.030 0.000 2.157 18 G HA2 0.185 4.145 3.960 0.001 0.000 0.248 18 G HA3 0.185 4.145 3.960 0.001 0.000 0.248 18 G C 0.325 175.310 174.900 0.142 0.000 0.979 18 G CA 0.321 45.470 45.100 0.082 0.000 0.650 18 G HN 2.214 nan 8.290 nan 0.000 0.529 19 A N -0.679 122.194 122.820 0.088 0.000 2.355 19 A HA 1.017 5.337 4.320 0.001 0.000 0.317 19 A C -0.113 177.473 177.584 0.004 0.000 1.094 19 A CA -0.051 52.027 52.037 0.069 0.000 0.764 19 A CB 2.278 21.303 19.000 0.043 0.000 1.230 19 A HN 1.861 nan 8.150 nan 0.000 0.448 20 V N -0.371 119.530 119.914 -0.022 0.000 3.087 20 V HA 0.710 4.830 4.120 0.001 0.000 0.306 20 V C -0.856 175.189 176.094 -0.082 0.000 1.187 20 V CA -0.719 61.551 62.300 -0.051 0.000 0.999 20 V CB 1.641 33.436 31.823 -0.046 0.000 1.049 20 V HN 0.711 nan 8.190 nan 0.000 0.431 21 I N 3.289 123.811 120.570 -0.080 0.000 2.355 21 I HA 0.439 4.610 4.170 0.001 0.000 0.288 21 I C -0.600 175.479 176.117 -0.063 0.000 0.999 21 I CA -0.432 60.815 61.300 -0.087 0.000 1.163 21 I CB 1.685 39.636 38.000 -0.081 0.000 1.316 21 I HN 0.474 nan 8.210 nan 0.000 0.454 22 L N 7.049 128.226 121.223 -0.077 0.000 2.353 22 L HA 0.439 4.779 4.340 0.001 0.000 0.269 22 L C 0.340 177.241 176.870 0.052 0.000 1.085 22 L CA -0.495 54.329 54.840 -0.026 0.000 0.938 22 L CB -0.233 41.720 42.059 -0.177 0.000 1.312 22 L HN 0.517 nan 8.230 nan 0.000 0.429 23 R N 3.581 124.104 120.500 0.039 0.000 2.449 23 R HA 0.159 4.499 4.340 0.001 0.000 0.296 23 R C 0.331 176.670 176.300 0.065 0.000 1.047 23 R CA -0.407 55.714 56.100 0.035 0.000 1.018 23 R CB 0.309 30.615 30.300 0.010 0.000 0.962 23 R HN 0.408 nan 8.270 nan 0.000 0.428 24 R N 1.433 121.971 120.500 0.063 0.000 3.953 24 R HA -0.262 4.078 4.340 0.001 0.000 0.340 24 R C 0.672 177.039 176.300 0.112 0.000 1.195 24 R CA 0.968 57.109 56.100 0.068 0.000 0.929 24 R CB -2.565 27.713 30.300 -0.037 0.000 1.402 24 R HN 0.702 nan 8.270 nan 0.000 0.540 25 F N 0.878 120.825 119.950 -0.004 0.000 2.134 25 F HA -0.081 4.446 4.527 0.001 0.000 0.299 25 F C 2.154 177.957 175.800 0.006 0.000 1.097 25 F CA 2.164 60.161 58.000 -0.004 0.000 1.264 25 F CB 0.026 39.010 39.000 -0.028 0.000 1.001 25 F HN 0.212 nan 8.300 nan 0.000 0.479 26 A N -1.183 121.730 122.820 0.154 0.000 2.307 26 A HA 0.044 4.364 4.320 0.001 0.000 0.218 26 A C 1.637 179.198 177.584 -0.039 0.000 1.228 26 A CA -0.212 51.849 52.037 0.041 0.000 0.857 26 A CB -1.454 17.563 19.000 0.028 0.000 0.897 26 A HN 0.486 nan 8.150 nan 0.000 0.495 27 F N 1.496 121.361 119.950 -0.142 0.000 2.091 27 F HA -0.261 4.266 4.527 0.000 0.000 0.299 27 F C 1.925 177.692 175.800 -0.055 0.000 1.103 27 F CA 2.439 60.367 58.000 -0.120 0.000 1.228 27 F CB -0.353 38.614 39.000 -0.055 0.000 0.984 27 F HN 0.401 nan 8.300 nan 0.000 0.477 28 N N -0.491 118.228 118.700 0.031 0.000 2.244 28 N HA -0.104 4.637 4.740 0.001 0.000 0.183 28 N C 1.591 177.052 175.510 -0.083 0.000 1.016 28 N CA 0.746 53.776 53.050 -0.033 0.000 0.866 28 N CB -0.257 38.228 38.487 -0.003 0.000 0.980 28 N HN 0.343 nan 8.380 nan 0.000 0.430 29 A N 0.584 123.356 122.820 -0.079 0.000 2.238 29 A HA 0.406 4.726 4.320 0.001 0.000 0.210 29 A C 2.134 179.685 177.584 -0.055 0.000 1.179 29 A CA 0.453 52.460 52.037 -0.049 0.000 0.827 29 A CB -0.148 18.838 19.000 -0.023 0.000 0.856 29 A HN 0.264 nan 8.150 nan 0.000 0.488 30 A N 1.712 124.461 122.820 -0.117 0.000 1.884 30 A HA -0.283 4.038 4.320 0.001 0.000 0.219 30 A C 1.952 179.533 177.584 -0.005 0.000 1.197 30 A CA 2.000 53.979 52.037 -0.097 0.000 0.637 30 A CB -0.725 18.157 19.000 -0.197 0.000 0.827 30 A HN 0.775 nan 8.150 nan 0.000 0.450 31 E N -1.150 119.040 120.200 -0.017 0.000 2.204 31 E HA -0.251 4.100 4.350 0.001 0.000 0.194 31 E C 1.945 178.565 176.600 0.034 0.000 0.989 31 E CA 1.334 57.745 56.400 0.018 0.000 0.824 31 E CB -0.242 29.458 29.700 0.001 0.000 0.756 31 E HN 0.591 nan 8.360 nan 0.000 0.477 32 Q N 1.214 121.033 119.800 0.031 0.000 2.137 32 Q HA 0.007 4.347 4.340 0.001 0.000 0.198 32 Q C 2.096 178.162 176.000 0.110 0.000 0.960 32 Q CA 1.236 57.075 55.803 0.059 0.000 0.847 32 Q CB -0.150 28.619 28.738 0.053 0.000 0.915 32 Q HN 0.448 nan 8.270 nan 0.000 0.448 33 L N -0.363 120.923 121.223 0.106 0.000 2.046 33 L HA -0.140 4.200 4.340 0.001 0.000 0.208 33 L C 2.239 179.206 176.870 0.161 0.000 1.077 33 L CA 1.042 55.980 54.840 0.163 0.000 0.747 33 L CB -0.395 41.654 42.059 -0.017 0.000 0.896 33 L HN 0.256 nan 8.230 nan 0.000 0.432 34 I N -0.763 119.848 120.570 0.068 0.000 2.315 34 I HA -0.242 3.929 4.170 0.001 0.000 0.248 34 I C 2.727 178.866 176.117 0.038 0.000 1.117 34 I CA 1.072 62.383 61.300 0.018 0.000 1.404 34 I CB -0.247 37.789 38.000 0.059 0.000 1.071 34 I HN 0.155 nan 8.210 nan 0.000 0.419 35 R N 0.484 121.023 120.500 0.066 0.000 2.092 35 R HA -0.140 4.200 4.340 0.001 0.000 0.231 35 R C 1.614 177.946 176.300 0.053 0.000 1.119 35 R CA 1.318 57.452 56.100 0.056 0.000 0.970 35 R CB -0.223 30.108 30.300 0.051 0.000 0.864 35 R HN 0.344 nan 8.270 nan 0.000 0.440 36 D N 0.363 120.818 120.400 0.092 0.000 2.277 36 D HA -0.048 4.593 4.640 0.001 0.000 0.208 36 D C 1.795 178.108 176.300 0.023 0.000 0.962 36 D CA 0.750 54.778 54.000 0.047 0.000 0.865 36 D CB 0.086 40.929 40.800 0.071 0.000 0.939 36 D HN 0.234 nan 8.370 nan 0.000 0.510 37 I N 1.105 121.748 120.570 0.121 0.000 2.252 37 I HA -0.217 3.954 4.170 0.001 0.000 0.245 37 I C 1.904 178.027 176.117 0.010 0.000 1.102 37 I CA 0.672 62.017 61.300 0.075 0.000 1.385 37 I CB -0.062 37.886 38.000 -0.086 0.000 1.064 37 I HN -0.076 nan 8.210 nan 0.000 0.414 38 N N 0.617 119.332 118.700 0.025 0.000 2.244 38 N HA -0.214 4.527 4.740 0.001 0.000 0.183 38 N C 1.472 176.995 175.510 0.023 0.000 1.016 38 N CA 1.486 54.570 53.050 0.055 0.000 0.866 38 N CB -0.397 38.130 38.487 0.067 0.000 0.980 38 N HN 0.386 nan 8.380 nan 0.000 0.430 39 D N 0.284 120.681 120.400 -0.006 0.000 2.123 39 D HA -0.039 4.601 4.640 0.001 0.000 0.200 39 D C 1.874 178.141 176.300 -0.055 0.000 0.976 39 D CA 0.455 54.439 54.000 -0.028 0.000 0.831 39 D CB 0.211 40.986 40.800 -0.041 0.000 0.974 39 D HN -0.099 nan 8.370 nan 0.000 0.469 40 V N 0.671 120.530 119.914 -0.091 0.000 2.307 40 V HA -0.162 3.958 4.120 0.001 0.000 0.245 40 V C 2.483 178.517 176.094 -0.099 0.000 1.045 40 V CA 1.703 63.934 62.300 -0.115 0.000 1.024 40 V CB -0.808 30.912 31.823 -0.172 0.000 0.651 40 V HN 0.334 nan 8.190 nan 0.000 0.449 41 A N 0.556 123.305 122.820 -0.118 0.000 2.125 41 A HA -0.164 4.156 4.320 0.001 0.000 0.219 41 A C 2.459 180.031 177.584 -0.020 0.000 1.156 41 A CA 1.844 53.808 52.037 -0.122 0.000 0.671 41 A CB -0.554 18.415 19.000 -0.052 0.000 0.794 41 A HN 0.696 nan 8.150 nan 0.000 0.459 42 S N -1.157 114.539 115.700 -0.007 0.000 2.436 42 S HA -0.147 4.323 4.470 0.001 0.000 0.228 42 S C 1.921 176.518 174.600 -0.005 0.000 1.014 42 S CA 1.160 59.365 58.200 0.008 0.000 0.950 42 S CB -0.170 63.035 63.200 0.009 0.000 0.784 42 S HN 0.711 nan 8.310 nan 0.000 0.504 43 Q N 0.565 120.354 119.800 -0.018 0.000 2.287 43 Q HA 0.269 4.609 4.340 0.001 0.000 0.201 43 Q C -0.118 175.867 176.000 -0.024 0.000 0.946 43 Q CA 0.507 56.296 55.803 -0.023 0.000 0.868 43 Q CB 0.462 29.185 28.738 -0.025 0.000 0.967 43 Q HN 0.459 nan 8.270 nan 0.000 0.516 44 S N 2.546 118.241 115.700 -0.008 0.000 2.577 44 S HA 0.430 4.900 4.470 0.001 0.000 0.294 44 S C -2.572 172.021 174.600 -0.011 0.000 1.161 44 S CA -1.256 56.956 58.200 0.020 0.000 1.143 44 S CB 1.588 64.894 63.200 0.178 0.000 0.991 44 S HN 0.190 nan 8.310 nan 0.000 0.475 45 P HA 0.123 nan 4.420 nan 0.000 0.270 45 P C -0.469 176.859 177.300 0.047 0.000 1.223 45 P CA -0.243 62.877 63.100 0.033 0.000 0.785 45 P CB 0.319 32.063 31.700 0.073 0.000 0.923 46 F N 2.379 122.399 119.950 0.116 0.000 2.495 46 F HA 0.222 4.749 4.527 0.001 0.000 0.365 46 F C 1.575 177.437 175.800 0.104 0.000 1.090 46 F CA 0.597 58.670 58.000 0.122 0.000 1.235 46 F CB 0.498 39.574 39.000 0.126 0.000 1.119 46 F HN 0.194 nan 8.300 nan 0.000 0.562 47 R N 3.614 124.300 120.500 0.310 0.000 2.698 47 R HA 0.330 4.671 4.340 0.001 0.000 0.275 47 R C -1.816 174.595 176.300 0.185 0.000 1.001 47 R CA -1.001 55.221 56.100 0.204 0.000 0.896 47 R CB 1.051 31.443 30.300 0.152 0.000 1.218 47 R HN 0.667 nan 8.270 nan 0.000 0.462 48 Q N 3.047 122.927 119.800 0.133 0.000 2.406 48 Q HA 0.323 4.663 4.340 0.001 0.000 0.242 48 Q C -0.127 175.941 176.000 0.112 0.000 1.036 48 Q CA -0.129 55.741 55.803 0.111 0.000 0.904 48 Q CB 1.199 29.985 28.738 0.079 0.000 1.244 48 Q HN 0.433 nan 8.270 nan 0.000 0.478 49 M N 1.651 121.333 119.600 0.136 0.000 2.248 49 M HA 0.108 4.588 4.480 0.001 0.000 0.337 49 M C -0.256 176.118 176.300 0.123 0.000 1.121 49 M CA -0.092 55.287 55.300 0.132 0.000 1.155 49 M CB 0.630 33.327 32.600 0.162 0.000 1.514 49 M HN 0.230 nan 8.290 nan 0.000 0.452 50 V N 2.234 122.206 119.914 0.096 0.000 2.350 50 V HA 0.195 4.316 4.120 0.001 0.000 0.276 50 V C 0.594 176.751 176.094 0.104 0.000 1.028 50 V CA -0.813 61.540 62.300 0.088 0.000 0.860 50 V CB 0.960 32.805 31.823 0.037 0.000 0.990 50 V HN 0.985 nan 8.190 nan 0.000 0.453 51 T N 4.018 118.671 114.554 0.165 0.000 2.855 51 T HA 0.137 4.488 4.350 0.001 0.000 0.314 51 T C -1.100 173.638 174.700 0.063 0.000 1.077 51 T CA -1.086 61.127 62.100 0.189 0.000 1.095 51 T CB 0.773 69.799 68.868 0.264 0.000 0.987 51 T HN 0.545 nan 8.240 nan 0.000 0.546 52 P HA -0.023 nan 4.420 nan 0.000 0.223 52 P C 1.441 178.718 177.300 -0.038 0.000 1.144 52 P CA 1.158 64.194 63.100 -0.107 0.000 0.783 52 P CB -0.476 31.088 31.700 -0.228 0.000 0.771 53 G N -0.958 107.873 108.800 0.051 0.000 2.880 53 G HA2 0.235 4.196 3.960 0.001 0.000 0.209 53 G HA3 0.235 4.196 3.960 0.001 0.000 0.209 53 G C 1.139 176.114 174.900 0.125 0.000 1.157 53 G CA 0.526 45.708 45.100 0.136 0.000 0.779 53 G HN 0.432 nan 8.290 nan 0.000 0.539 54 G N -1.674 107.157 108.800 0.053 0.000 2.163 54 G HA2 -0.231 3.729 3.960 0.001 0.000 0.213 54 G HA3 -0.231 3.729 3.960 0.001 0.000 0.213 54 G C -0.097 174.664 174.900 -0.232 0.000 0.991 54 G CA -0.184 44.846 45.100 -0.117 0.000 0.653 54 G HN 0.354 nan 8.290 nan 0.000 0.518 55 Y N 1.541 121.857 120.300 0.025 0.000 2.330 55 Y HA 0.574 5.124 4.550 0.001 0.000 0.336 55 Y C 1.046 176.976 175.900 0.050 0.000 1.036 55 Y CA -0.311 57.811 58.100 0.037 0.000 1.125 55 Y CB 1.520 40.007 38.460 0.045 0.000 1.194 55 Y HN 0.030 nan 8.280 nan 0.000 0.469 56 T N 5.357 120.004 114.554 0.154 0.000 2.814 56 T HA 0.266 4.617 4.350 0.001 0.000 0.297 56 T C 0.260 175.042 174.700 0.136 0.000 0.956 56 T CA -0.436 61.735 62.100 0.118 0.000 1.123 56 T CB 0.017 68.929 68.868 0.073 0.000 0.902 56 T HN 0.453 nan 8.240 nan 0.000 0.528 57 M N 2.455 122.130 119.600 0.125 0.000 2.238 57 M HA 0.117 4.597 4.480 0.001 0.000 0.347 57 M C 1.864 178.199 176.300 0.059 0.000 1.173 57 M CA -0.358 55.001 55.300 0.098 0.000 1.147 57 M CB 0.929 33.590 32.600 0.101 0.000 1.547 57 M HN 0.808 nan 8.290 nan 0.000 0.455 58 S N 1.041 116.763 115.700 0.037 0.000 2.428 58 S HA 0.017 4.488 4.470 0.001 0.000 0.230 58 S C 0.609 175.181 174.600 -0.046 0.000 1.014 58 S CA 0.030 58.239 58.200 0.015 0.000 0.957 58 S CB -0.337 62.882 63.200 0.032 0.000 0.784 58 S HN 0.537 nan 8.310 nan 0.000 0.499 59 V N 2.584 122.434 119.914 -0.107 0.000 2.488 59 V HA 0.618 4.738 4.120 0.001 0.000 0.277 59 V C 0.610 176.641 176.094 -0.104 0.000 1.046 59 V CA -0.431 61.713 62.300 -0.261 0.000 0.986 59 V CB 0.415 31.970 31.823 -0.446 0.000 0.989 59 V HN 0.580 nan 8.190 nan 0.000 0.475 60 A N 7.206 129.972 122.820 -0.091 0.000 2.328 60 A HA 0.830 5.150 4.320 0.001 0.000 0.284 60 A C -0.251 177.484 177.584 0.253 0.000 1.160 60 A CA -0.385 51.700 52.037 0.081 0.000 0.818 60 A CB 0.396 19.418 19.000 0.037 0.000 1.087 60 A HN 0.843 nan 8.150 nan 0.000 0.504 61 M N 1.028 120.838 119.600 0.351 0.000 2.690 61 M HA 0.663 5.144 4.480 0.001 0.000 0.302 61 M C -0.148 176.303 176.300 0.250 0.000 1.234 61 M CA -0.368 55.139 55.300 0.346 0.000 0.853 61 M CB 2.783 35.518 32.600 0.224 0.000 1.748 61 M HN 0.764 nan 8.290 nan 0.000 0.469 62 T N 0.087 114.669 114.554 0.046 0.000 2.749 62 T HA 0.515 4.866 4.350 0.001 0.000 0.310 62 T C -2.017 172.531 174.700 -0.254 0.000 1.496 62 T CA -0.811 61.232 62.100 -0.096 0.000 1.006 62 T CB 1.616 70.261 68.868 -0.371 0.000 1.457 62 T HN 0.793 nan 8.240 nan 0.000 0.497 63 N N -0.200 118.224 118.700 -0.460 0.000 2.525 63 N HA 0.717 5.458 4.740 0.001 0.000 0.270 63 N C -1.226 174.090 175.510 -0.323 0.000 1.321 63 N CA -0.486 52.191 53.050 -0.622 0.000 0.797 63 N CB 2.004 39.669 38.487 -1.369 0.000 1.529 63 N HN 0.974 nan 8.380 nan 0.000 0.491 64 C N -1.633 117.529 119.300 -0.230 0.000 3.090 64 C HA 0.983 5.443 4.460 0.001 0.000 0.305 64 C C 0.541 175.501 174.990 -0.050 0.000 1.292 64 C CA -0.132 58.832 59.018 -0.090 0.000 1.482 64 C CB 0.827 28.481 27.740 -0.143 0.000 1.897 64 C HN 1.040 nan 8.230 nan 0.000 0.469 65 G N 0.594 109.402 108.800 0.014 0.000 2.549 65 G HA2 -0.000 3.960 3.960 0.001 0.000 0.404 65 G HA3 -0.000 3.960 3.960 0.001 0.000 0.404 65 G C 0.195 175.157 174.900 0.104 0.000 1.292 65 G CA 0.435 45.574 45.100 0.064 0.000 0.935 65 G HN 1.377 nan 8.290 nan 0.000 0.512 66 H N -0.385 118.713 119.070 0.047 0.000 2.357 66 H HA 0.136 4.692 4.556 0.001 0.000 0.301 66 H C 1.165 176.566 175.328 0.122 0.000 1.082 66 H CA 1.872 57.964 56.048 0.073 0.000 1.342 66 H CB 0.041 29.823 29.762 0.033 0.000 1.389 66 H HN 0.317 nan 8.280 nan 0.000 0.511 67 L N -0.022 121.332 121.223 0.218 0.000 2.346 67 L HA 0.485 4.825 4.340 0.001 0.000 0.274 67 L C 0.300 177.228 176.870 0.098 0.000 1.007 67 L CA -0.647 54.322 54.840 0.215 0.000 0.818 67 L CB 2.322 44.470 42.059 0.149 0.000 1.284 67 L HN 0.101 nan 8.230 nan 0.000 0.424 68 G N 0.586 109.451 108.800 0.109 0.000 2.566 68 G HA2 0.352 4.313 3.960 0.001 0.000 0.311 68 G HA3 0.352 4.313 3.960 0.001 0.000 0.311 68 G C -2.148 172.773 174.900 0.035 0.000 1.322 68 G CA -0.451 44.444 45.100 -0.342 0.000 0.969 68 G HN 0.564 nan 8.290 nan 0.000 0.490 69 W N 2.438 123.582 121.300 -0.260 0.000 2.303 69 W HA 0.571 5.232 4.660 0.001 0.000 0.318 69 W C 0.317 176.725 176.519 -0.185 0.000 1.362 69 W CA 0.443 57.523 57.345 -0.443 0.000 1.234 69 W CB 1.408 30.609 29.460 -0.431 0.000 1.248 69 W HN 0.577 nan 8.180 nan 0.000 0.546 70 T N 3.437 117.561 114.554 -0.716 0.000 2.787 70 T HA 0.547 4.898 4.350 0.001 0.000 0.297 70 T C -0.521 173.722 174.700 -0.761 0.000 1.221 70 T CA -0.475 61.332 62.100 -0.488 0.000 1.006 70 T CB 0.923 69.781 68.868 -0.016 0.000 1.328 70 T HN 0.360 nan 8.240 nan 0.000 0.509 71 T N -0.008 114.335 114.554 -0.353 0.000 2.918 71 T HA 0.699 5.049 4.350 0.001 0.000 0.286 71 T C -0.757 173.939 174.700 -0.006 0.000 1.026 71 T CA -0.658 61.342 62.100 -0.167 0.000 1.031 71 T CB 1.465 70.317 68.868 -0.025 0.000 1.046 71 T HN 0.710 nan 8.240 nan 0.000 0.479 72 H N 0.166 119.158 119.070 -0.130 0.000 2.990 72 H HA 0.375 4.931 4.556 0.001 0.000 0.343 72 H C 0.633 175.901 175.328 -0.099 0.000 1.270 72 H CA -0.889 55.102 56.048 -0.095 0.000 1.118 72 H CB 2.034 31.744 29.762 -0.088 0.000 1.861 72 H HN 0.642 nan 8.280 nan 0.000 0.544 73 R N 0.177 120.342 120.500 -0.558 0.000 2.152 73 R HA -0.093 4.247 4.340 0.001 0.000 0.232 73 R C 1.789 177.970 176.300 -0.198 0.000 1.117 73 R CA 1.477 57.368 56.100 -0.348 0.000 0.981 73 R CB 0.155 30.224 30.300 -0.385 0.000 0.870 73 R HN 0.588 nan 8.270 nan 0.000 0.451 74 Q N -0.544 119.195 119.800 -0.102 0.000 2.269 74 Q HA 0.123 4.463 4.340 0.001 0.000 0.201 74 Q C 0.665 176.639 176.000 -0.044 0.000 0.946 74 Q CA 0.676 56.480 55.803 0.003 0.000 0.877 74 Q CB 0.809 29.628 28.738 0.134 0.000 0.963 74 Q HN 0.388 nan 8.270 nan 0.000 0.472 75 G N -0.786 107.964 108.800 -0.083 0.000 2.362 75 G HA2 -0.013 3.948 3.960 0.001 0.000 0.288 75 G HA3 -0.013 3.948 3.960 0.001 0.000 0.288 75 G C -1.819 172.964 174.900 -0.194 0.000 1.305 75 G CA -1.108 43.854 45.100 -0.229 0.000 0.910 75 G HN 0.027 nan 8.290 nan 0.000 0.518 76 Y N 0.257 120.519 120.300 -0.063 0.000 2.377 76 Y HA 0.602 5.152 4.550 0.001 0.000 0.330 76 Y C 0.963 176.727 175.900 -0.227 0.000 1.108 76 Y CA -0.051 57.908 58.100 -0.235 0.000 1.308 76 Y CB 0.815 39.250 38.460 -0.041 0.000 1.216 76 Y HN 0.774 nan 8.280 nan 0.000 0.518 77 L N -0.066 120.996 121.223 -0.268 0.000 2.720 77 L HA 0.684 5.024 4.340 0.001 0.000 0.261 77 L C -2.009 174.666 176.870 -0.324 0.000 1.046 77 L CA -1.609 53.124 54.840 -0.178 0.000 0.886 77 L CB 1.463 43.485 42.059 -0.061 0.000 1.493 77 L HN 0.339 nan 8.230 nan 0.000 0.407 78 Y N -0.167 120.145 120.300 0.020 0.000 2.387 78 Y HA 0.775 5.325 4.550 0.001 0.000 0.336 78 Y C 0.407 176.359 175.900 0.088 0.000 1.067 78 Y CA 0.004 58.148 58.100 0.073 0.000 1.114 78 Y CB 2.187 40.716 38.460 0.116 0.000 1.208 78 Y HN 0.791 nan 8.280 nan 0.000 0.458 79 S N 3.495 119.391 115.700 0.326 0.000 2.540 79 S HA 0.392 4.862 4.470 0.001 0.000 0.275 79 S C -2.402 172.428 174.600 0.384 0.000 1.123 79 S CA -1.683 56.676 58.200 0.266 0.000 0.907 79 S CB 1.718 65.015 63.200 0.162 0.000 1.081 79 S HN 0.437 nan 8.310 nan 0.000 0.476 80 P HA 0.196 nan 4.420 nan 0.000 0.241 80 P C -0.110 177.233 177.300 0.073 0.000 1.191 80 P CA 0.240 63.454 63.100 0.190 0.000 0.771 80 P CB 0.058 31.770 31.700 0.020 0.000 0.929 81 I N 0.973 121.509 120.570 -0.057 0.000 2.412 81 I HA 0.249 4.419 4.170 0.001 0.000 0.296 81 I C 0.351 176.074 176.117 -0.656 0.000 0.987 81 I CA -1.226 59.880 61.300 -0.323 0.000 1.180 81 I CB 1.335 39.221 38.000 -0.190 0.000 1.340 81 I HN -0.171 nan 8.210 nan 0.000 0.455 82 D N 8.361 128.089 120.400 -1.121 0.000 2.343 82 D HA 0.169 4.809 4.640 0.001 0.000 0.255 82 D C -1.829 174.116 176.300 -0.592 0.000 1.187 82 D CA -1.769 51.372 54.000 -1.433 0.000 0.875 82 D CB 1.873 41.835 40.800 -1.397 0.000 1.136 82 D HN 0.183 nan 8.370 nan 0.000 0.469 83 P HA -0.100 nan 4.420 nan 0.000 0.222 83 P C 1.018 178.242 177.300 -0.128 0.000 1.147 83 P CA 0.909 63.916 63.100 -0.155 0.000 0.790 83 P CB 0.341 32.015 31.700 -0.044 0.000 0.780 84 Q N -0.483 119.225 119.800 -0.154 0.000 2.134 84 Q HA -0.064 4.277 4.340 0.001 0.000 0.195 84 Q C 1.900 177.831 176.000 -0.115 0.000 0.958 84 Q CA 1.809 57.554 55.803 -0.097 0.000 0.840 84 Q CB -0.308 28.399 28.738 -0.052 0.000 0.918 84 Q HN 0.221 nan 8.270 nan 0.000 0.467 85 T N -2.750 111.699 114.554 -0.174 0.000 3.043 85 T HA 0.082 4.433 4.350 0.001 0.000 0.263 85 T C 0.365 174.972 174.700 -0.155 0.000 1.094 85 T CA 0.782 62.791 62.100 -0.151 0.000 1.127 85 T CB -0.216 68.551 68.868 -0.168 0.000 0.905 85 T HN 0.572 nan 8.240 nan 0.000 0.490 86 N N 0.147 118.728 118.700 -0.197 0.000 2.753 86 N HA -0.142 4.598 4.740 0.001 0.000 0.251 86 N C -0.599 174.806 175.510 -0.175 0.000 1.097 86 N CA 0.910 53.857 53.050 -0.172 0.000 0.786 86 N CB -1.183 37.236 38.487 -0.112 0.000 1.137 86 N HN 0.561 nan 8.380 nan 0.000 0.566 87 K N 0.066 120.334 120.400 -0.220 0.000 2.281 87 K HA 0.516 4.836 4.320 0.001 0.000 0.242 87 K C -2.481 173.956 176.600 -0.272 0.000 0.971 87 K CA -2.029 54.143 56.287 -0.193 0.000 0.834 87 K CB 1.618 34.026 32.500 -0.154 0.000 1.181 87 K HN -0.171 nan 8.250 nan 0.000 0.435 88 P HA -0.001 nan 4.420 nan 0.000 0.272 88 P C -0.885 176.317 177.300 -0.164 0.000 1.230 88 P CA -0.212 62.764 63.100 -0.207 0.000 0.788 88 P CB 0.381 32.011 31.700 -0.116 0.000 0.949 89 W N 1.451 122.706 121.300 -0.074 0.000 2.148 89 W HA 0.181 4.841 4.660 0.001 0.000 0.347 89 W C -1.669 174.802 176.519 -0.080 0.000 1.288 89 W CA -1.359 55.946 57.345 -0.067 0.000 1.252 89 W CB -1.261 28.173 29.460 -0.042 0.000 1.156 89 W HN 0.332 nan 8.180 nan 0.000 0.580 90 P HA 0.092 nan 4.420 nan 0.000 0.270 90 P C -0.424 176.889 177.300 0.021 0.000 1.223 90 P CA -0.143 62.982 63.100 0.042 0.000 0.785 90 P CB 0.422 32.117 31.700 -0.007 0.000 0.923 91 A N 2.385 125.193 122.820 -0.021 0.000 2.366 91 A HA 0.319 4.639 4.320 0.001 0.000 0.249 91 A C 0.344 177.884 177.584 -0.074 0.000 1.084 91 A CA -0.223 51.798 52.037 -0.028 0.000 0.794 91 A CB -0.410 18.570 19.000 -0.035 0.000 1.034 91 A HN 0.577 nan 8.150 nan 0.000 0.491 92 M N 2.436 122.011 119.600 -0.041 0.000 2.356 92 M HA 0.261 4.742 4.480 0.001 0.000 0.348 92 M C -2.224 174.014 176.300 -0.104 0.000 1.595 92 M CA -1.242 54.033 55.300 -0.042 0.000 1.095 92 M CB -0.214 32.447 32.600 0.102 0.000 1.963 92 M HN 0.332 nan 8.290 nan 0.000 0.459 93 P HA 0.040 nan 4.420 nan 0.000 0.272 93 P C -0.023 177.277 177.300 -0.001 0.000 1.223 93 P CA -0.227 62.744 63.100 -0.215 0.000 0.784 93 P CB 0.543 31.960 31.700 -0.472 0.000 0.923 94 Q N 1.518 121.329 119.800 0.019 0.000 2.096 94 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 94 Q C 1.810 177.902 176.000 0.153 0.000 0.982 94 Q CA 2.347 58.193 55.803 0.071 0.000 0.850 94 Q CB -0.282 28.474 28.738 0.030 0.000 0.901 94 Q HN 0.613 nan 8.270 nan 0.000 0.422 95 S N -0.474 115.335 115.700 0.181 0.000 2.370 95 S HA -0.159 4.311 4.470 0.001 0.000 0.226 95 S C 1.684 176.485 174.600 0.335 0.000 1.033 95 S CA 1.094 59.434 58.200 0.234 0.000 1.011 95 S CB -0.652 62.703 63.200 0.258 0.000 0.852 95 S HN 0.352 nan 8.310 nan 0.000 0.457 96 F N 2.062 122.086 119.950 0.125 0.000 2.084 96 F HA 0.026 4.554 4.527 0.001 0.000 0.296 96 F C 2.850 178.645 175.800 -0.007 0.000 1.111 96 F CA 1.160 59.291 58.000 0.219 0.000 1.224 96 F CB -1.283 37.946 39.000 0.381 0.000 0.991 96 F HN 0.361 nan 8.300 nan 0.000 0.471 97 H N 0.315 119.487 119.070 0.170 0.000 2.353 97 H HA -0.135 4.421 4.556 0.001 0.000 0.300 97 H C 1.797 177.068 175.328 -0.095 0.000 1.090 97 H CA 1.710 57.741 56.048 -0.029 0.000 1.327 97 H CB -0.057 29.705 29.762 0.001 0.000 1.383 97 H HN 0.151 nan 8.280 nan 0.000 0.508 98 N N 0.881 119.621 118.700 0.067 0.000 2.135 98 N HA -0.124 4.616 4.740 0.001 0.000 0.186 98 N C 2.222 177.706 175.510 -0.044 0.000 1.027 98 N CA 0.365 53.426 53.050 0.019 0.000 0.849 98 N CB -0.501 38.026 38.487 0.066 0.000 1.002 98 N HN 0.309 nan 8.380 nan 0.000 0.425 99 L N 0.683 121.880 121.223 -0.043 0.000 2.056 99 L HA -0.124 4.216 4.340 0.001 0.000 0.207 99 L C 2.396 179.177 176.870 -0.148 0.000 1.078 99 L CA 1.374 56.196 54.840 -0.031 0.000 0.749 99 L CB -0.862 41.192 42.059 -0.007 0.000 0.901 99 L HN 0.252 nan 8.230 nan 0.000 0.433 100 C N 0.035 119.066 119.300 -0.448 0.000 2.429 100 C HA -0.213 4.247 4.460 0.001 0.000 0.277 100 C C 2.876 177.666 174.990 -0.333 0.000 1.262 100 C CA 1.430 60.055 59.018 -0.654 0.000 1.733 100 C CB -0.696 26.223 27.740 -1.367 0.000 2.010 100 C HN 0.641 nan 8.230 nan 0.000 0.483 101 Q N -0.187 119.423 119.800 -0.317 0.000 2.084 101 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 101 Q C 2.517 178.475 176.000 -0.071 0.000 0.978 101 Q CA 1.617 57.303 55.803 -0.196 0.000 0.844 101 Q CB -0.133 28.472 28.738 -0.221 0.000 0.898 101 Q HN 0.677 nan 8.270 nan 0.000 0.426 102 R N -0.507 119.982 120.500 -0.017 0.000 2.075 102 R HA -0.071 4.269 4.340 0.001 0.000 0.232 102 R C 2.259 178.590 176.300 0.052 0.000 1.126 102 R CA 1.059 57.221 56.100 0.103 0.000 0.963 102 R CB -0.250 30.185 30.300 0.224 0.000 0.858 102 R HN 0.241 nan 8.270 nan 0.000 0.435 103 A N 1.145 123.902 122.820 -0.105 0.000 1.930 103 A HA -0.036 4.284 4.320 0.001 0.000 0.217 103 A C 2.331 179.725 177.584 -0.316 0.000 1.175 103 A CA 1.471 53.197 52.037 -0.520 0.000 0.627 103 A CB -0.481 18.255 19.000 -0.440 0.000 0.815 103 A HN 0.375 nan 8.150 nan 0.000 0.443 104 A N -0.790 121.946 122.820 -0.141 0.000 1.873 104 A HA -0.071 4.249 4.320 0.001 0.000 0.215 104 A C 2.299 179.891 177.584 0.014 0.000 1.186 104 A CA 2.252 54.272 52.037 -0.029 0.000 0.616 104 A CB -1.233 17.838 19.000 0.119 0.000 0.823 104 A HN 0.417 nan 8.150 nan 0.000 0.442 105 T N 0.339 114.889 114.554 -0.008 0.000 2.821 105 T HA 0.029 4.380 4.350 0.001 0.000 0.267 105 T C 2.154 176.831 174.700 -0.038 0.000 1.046 105 T CA 1.391 63.487 62.100 -0.006 0.000 1.139 105 T CB -0.385 68.487 68.868 0.008 0.000 0.871 105 T HN 0.571 nan 8.240 nan 0.000 0.454 106 A N 1.187 123.965 122.820 -0.070 0.000 2.015 106 A HA 0.298 4.618 4.320 0.001 0.000 0.219 106 A C 2.422 179.935 177.584 -0.118 0.000 1.163 106 A CA 1.463 53.447 52.037 -0.087 0.000 0.646 106 A CB -0.673 18.232 19.000 -0.158 0.000 0.806 106 A HN 0.499 nan 8.150 nan 0.000 0.448 107 A N -2.060 120.686 122.820 -0.122 0.000 2.218 107 A HA 0.433 4.754 4.320 0.001 0.000 0.209 107 A C 1.621 179.115 177.584 -0.149 0.000 1.168 107 A CA 1.167 53.155 52.037 -0.081 0.000 0.804 107 A CB -0.558 18.438 19.000 -0.006 0.000 0.834 107 A HN 1.809 nan 8.150 nan 0.000 0.482 108 G N -2.239 106.443 108.800 -0.196 0.000 2.138 108 G HA2 -0.213 3.747 3.960 0.001 0.000 0.193 108 G HA3 -0.213 3.747 3.960 0.001 0.000 0.193 108 G C -0.262 174.292 174.900 -0.577 0.000 0.998 108 G CA 0.098 44.971 45.100 -0.378 0.000 0.668 108 G HN 0.493 nan 8.290 nan 0.000 0.516 109 Y N -0.729 119.516 120.300 -0.092 0.000 2.662 109 Y HA 0.423 4.973 4.550 0.001 0.000 0.358 109 Y C -1.665 174.219 175.900 -0.028 0.000 1.041 109 Y CA -1.978 56.075 58.100 -0.078 0.000 1.184 109 Y CB 1.660 40.027 38.460 -0.155 0.000 1.114 109 Y HN 0.055 nan 8.280 nan 0.000 0.650 110 P HA -0.060 nan 4.420 nan 0.000 0.221 110 P C 0.302 177.646 177.300 0.073 0.000 1.150 110 P CA 1.328 64.460 63.100 0.054 0.000 0.800 110 P CB 0.423 32.131 31.700 0.014 0.000 0.787 111 D N -1.829 118.629 120.400 0.095 0.000 2.319 111 D HA 0.034 4.675 4.640 0.001 0.000 0.230 111 D C -0.078 176.300 176.300 0.130 0.000 1.094 111 D CA -0.140 53.911 54.000 0.085 0.000 0.856 111 D CB -0.769 40.070 40.800 0.065 0.000 0.915 111 D HN 0.060 nan 8.370 nan 0.000 0.517 112 F N 2.158 122.091 119.950 -0.029 0.000 2.541 112 F HA 0.154 4.681 4.527 0.001 0.000 0.378 112 F C 0.131 175.874 175.800 -0.094 0.000 1.068 112 F CA -0.258 57.699 58.000 -0.073 0.000 1.199 112 F CB 0.430 39.363 39.000 -0.112 0.000 1.091 112 F HN -0.161 nan 8.300 nan 0.000 0.555 113 Q N 8.743 128.288 119.800 -0.425 0.000 2.523 113 Q HA 0.290 4.631 4.340 0.001 0.000 0.251 113 Q C -2.499 173.135 176.000 -0.611 0.000 1.033 113 Q CA -1.863 53.675 55.803 -0.442 0.000 0.746 113 Q CB 1.343 29.982 28.738 -0.164 0.000 1.189 113 Q HN 0.455 nan 8.270 nan 0.000 0.508 114 P HA 0.138 nan 4.420 nan 0.000 0.275 114 P C -0.239 176.960 177.300 -0.167 0.000 1.228 114 P CA -0.118 62.654 63.100 -0.547 0.000 0.786 114 P CB 1.128 32.543 31.700 -0.475 0.000 0.927 115 D N 0.129 120.477 120.400 -0.087 0.000 2.503 115 D HA 0.385 5.025 4.640 0.001 0.000 0.218 115 D C -0.135 176.184 176.300 0.031 0.000 1.183 115 D CA -0.409 53.582 54.000 -0.015 0.000 0.827 115 D CB 0.302 41.065 40.800 -0.062 0.000 1.034 115 D HN 0.395 nan 8.370 nan 0.000 0.510 116 A N -0.378 122.458 122.820 0.026 0.000 2.488 116 A HA 0.626 4.946 4.320 0.001 0.000 0.298 116 A C -1.508 176.100 177.584 0.040 0.000 1.044 116 A CA -0.815 51.240 52.037 0.031 0.000 0.693 116 A CB 1.652 20.654 19.000 0.004 0.000 1.272 116 A HN 0.290 nan 8.150 nan 0.000 0.402 117 C N 3.580 122.857 119.300 -0.039 0.000 2.432 117 C HA 0.675 5.135 4.460 0.001 0.000 0.334 117 C C -1.161 173.714 174.990 -0.191 0.000 1.155 117 C CA -0.553 58.348 59.018 -0.194 0.000 1.335 117 C CB -0.044 27.576 27.740 -0.200 0.000 1.964 117 C HN 1.062 nan 8.230 nan 0.000 0.444 118 L N 7.856 128.964 121.223 -0.190 0.000 2.265 118 L HA 0.651 4.991 4.340 0.001 0.000 0.288 118 L C -0.398 176.405 176.870 -0.112 0.000 1.058 118 L CA 0.149 54.906 54.840 -0.138 0.000 0.809 118 L CB 0.648 42.641 42.059 -0.110 0.000 1.179 118 L HN 0.613 nan 8.230 nan 0.000 0.429 119 I N 5.625 126.172 120.570 -0.038 0.000 2.312 119 I HA 0.352 4.523 4.170 0.001 0.000 0.290 119 I C -0.422 175.860 176.117 0.275 0.000 1.008 119 I CA -0.488 60.873 61.300 0.102 0.000 1.226 119 I CB 0.768 38.834 38.000 0.110 0.000 1.371 119 I HN 0.569 nan 8.210 nan 0.000 0.468 120 N N 6.652 125.517 118.700 0.275 0.000 2.400 120 N HA 0.397 5.137 4.740 0.001 0.000 0.288 120 N C -0.773 174.874 175.510 0.229 0.000 1.024 120 N CA -0.613 52.560 53.050 0.204 0.000 0.894 120 N CB 2.562 41.108 38.487 0.099 0.000 1.173 120 N HN 0.539 nan 8.380 nan 0.000 0.487 121 R N 2.420 122.906 120.500 -0.023 0.000 2.393 121 R HA 0.317 4.657 4.340 0.001 0.000 0.315 121 R C -1.322 174.801 176.300 -0.295 0.000 0.952 121 R CA -0.492 55.468 56.100 -0.232 0.000 0.842 121 R CB 0.559 30.423 30.300 -0.727 0.000 1.163 121 R HN 0.442 nan 8.270 nan 0.000 0.450 122 Y N 2.628 122.814 120.300 -0.190 0.000 2.342 122 Y HA 0.448 4.998 4.550 0.001 0.000 0.338 122 Y C 0.518 176.327 175.900 -0.153 0.000 0.965 122 Y CA -0.435 57.593 58.100 -0.119 0.000 1.159 122 Y CB 1.919 40.338 38.460 -0.069 0.000 1.157 122 Y HN 0.675 nan 8.280 nan 0.000 0.486 123 A N 5.207 128.027 122.820 0.000 0.000 2.271 123 A HA 0.639 4.960 4.320 0.001 0.000 0.288 123 A C -2.623 174.979 177.584 0.030 0.000 1.094 123 A CA -2.019 50.006 52.037 -0.020 0.000 0.828 123 A CB 0.088 19.070 19.000 -0.030 0.000 1.091 123 A HN 0.500 nan 8.150 nan 0.000 0.493 124 P HA 0.223 nan 4.420 nan 0.000 0.261 124 P C 0.925 178.250 177.300 0.042 0.000 1.183 124 P CA 2.242 65.361 63.100 0.033 0.000 0.761 124 P CB 0.493 32.210 31.700 0.027 0.000 0.785 125 G N 2.359 111.191 108.800 0.053 0.000 2.217 125 G HA2 -0.199 3.761 3.960 0.001 0.000 0.246 125 G HA3 -0.199 3.761 3.960 0.001 0.000 0.246 125 G C 0.447 175.393 174.900 0.077 0.000 0.990 125 G CA -0.044 45.089 45.100 0.055 0.000 0.627 125 G HN 0.835 nan 8.290 nan 0.000 0.522 126 A N 0.274 123.157 122.820 0.105 0.000 2.425 126 A HA 0.691 5.012 4.320 0.001 0.000 0.249 126 A C 0.480 178.210 177.584 0.244 0.000 1.084 126 A CA 1.196 53.316 52.037 0.138 0.000 0.781 126 A CB 0.361 19.424 19.000 0.106 0.000 1.019 126 A HN 1.415 nan 8.150 nan 0.000 0.490 127 K N 0.161 120.684 120.400 0.205 0.000 2.495 127 K HA 0.816 5.137 4.320 0.001 0.000 0.268 127 K C -1.694 175.043 176.600 0.228 0.000 1.008 127 K CA -0.868 55.566 56.287 0.245 0.000 0.882 127 K CB 1.481 34.063 32.500 0.137 0.000 1.443 127 K HN 0.425 nan 8.250 nan 0.000 0.447 128 L N 1.410 122.788 121.223 0.257 0.000 2.471 128 L HA 0.361 4.701 4.340 0.001 0.000 0.263 128 L C -1.193 175.778 176.870 0.167 0.000 0.985 128 L CA 0.010 54.961 54.840 0.185 0.000 0.868 128 L CB 1.812 44.031 42.059 0.267 0.000 1.203 128 L HN 0.824 nan 8.230 nan 0.000 0.429 129 S N 3.157 118.922 115.700 0.108 0.000 2.576 129 S HA 0.243 4.714 4.470 0.001 0.000 0.272 129 S C 0.062 174.755 174.600 0.156 0.000 1.352 129 S CA -0.409 57.849 58.200 0.096 0.000 1.021 129 S CB 0.405 63.639 63.200 0.057 0.000 0.887 129 S HN 0.539 nan 8.310 nan 0.000 0.542 130 L N 4.720 125.992 121.223 0.082 0.000 2.700 130 L HA 0.010 4.350 4.340 0.001 0.000 0.276 130 L C 0.598 177.587 176.870 0.198 0.000 1.200 130 L CA 1.262 56.139 54.840 0.061 0.000 0.951 130 L CB -0.597 41.447 42.059 -0.025 0.000 1.226 130 L HN 0.767 nan 8.230 nan 0.000 0.489 131 H N 2.975 122.021 119.070 -0.040 0.000 2.966 131 H HA 0.543 5.099 4.556 0.001 0.000 0.330 131 H C -1.379 173.699 175.328 -0.418 0.000 1.292 131 H CA -1.135 54.853 56.048 -0.099 0.000 1.127 131 H CB 1.152 30.826 29.762 -0.147 0.000 1.863 131 H HN 0.553 nan 8.280 nan 0.000 0.543 132 Q N 0.182 119.744 119.800 -0.398 0.000 2.345 132 Q HA 0.249 4.590 4.340 0.001 0.000 0.268 132 Q C -1.231 174.805 176.000 0.060 0.000 1.054 132 Q CA -0.977 54.624 55.803 -0.336 0.000 0.835 132 Q CB 2.044 30.519 28.738 -0.438 0.000 1.339 132 Q HN 0.464 nan 8.270 nan 0.000 0.447 133 D N 2.374 122.924 120.400 0.249 0.000 2.494 133 D HA 0.069 4.709 4.640 0.001 0.000 0.217 133 D C 0.025 176.441 176.300 0.193 0.000 1.153 133 D CA 0.100 54.261 54.000 0.268 0.000 0.954 133 D CB 0.344 41.332 40.800 0.313 0.000 1.034 133 D HN 0.362 nan 8.370 nan 0.000 0.518 134 K N 0.133 120.647 120.400 0.190 0.000 2.537 134 K HA 0.210 4.530 4.320 0.001 0.000 0.206 134 K C -0.269 176.468 176.600 0.228 0.000 1.041 134 K CA -0.399 55.993 56.287 0.175 0.000 1.090 134 K CB 0.836 33.412 32.500 0.126 0.000 0.833 134 K HN -0.100 nan 8.250 nan 0.000 0.493 135 D N 1.577 122.163 120.400 0.311 0.000 2.369 135 D HA 0.023 4.664 4.640 0.001 0.000 0.211 135 D C -0.633 175.917 176.300 0.415 0.000 1.077 135 D CA 0.379 54.609 54.000 0.383 0.000 0.842 135 D CB 0.599 41.679 40.800 0.466 0.000 0.947 135 D HN 0.312 nan 8.370 nan 0.000 0.509 136 E N 1.465 121.846 120.200 0.302 0.000 2.134 136 E HA 0.164 4.514 4.350 0.001 0.000 0.278 136 E C -1.375 175.291 176.600 0.109 0.000 0.959 136 E CA -1.643 54.861 56.400 0.173 0.000 0.783 136 E CB 1.608 31.372 29.700 0.106 0.000 1.095 136 E HN -0.071 nan 8.360 nan 0.000 0.399 137 P HA -0.106 nan 4.420 nan 0.000 0.219 137 P C -0.202 177.123 177.300 0.042 0.000 1.150 137 P CA 0.771 63.908 63.100 0.062 0.000 0.814 137 P CB 0.403 32.135 31.700 0.052 0.000 0.787 138 D N 0.341 120.757 120.400 0.027 0.000 2.456 138 D HA 0.142 4.782 4.640 0.001 0.000 0.219 138 D C 1.071 177.378 176.300 0.013 0.000 1.126 138 D CA -0.297 53.715 54.000 0.020 0.000 0.890 138 D CB 0.145 40.954 40.800 0.014 0.000 1.025 138 D HN -0.035 nan 8.370 nan 0.000 0.511 139 L N 3.031 124.262 121.223 0.015 0.000 2.610 139 L HA 0.135 4.475 4.340 0.001 0.000 0.232 139 L C 2.215 179.074 176.870 -0.019 0.000 1.149 139 L CA 0.106 54.946 54.840 0.001 0.000 0.872 139 L CB -0.027 42.043 42.059 0.019 0.000 0.992 139 L HN 0.255 nan 8.230 nan 0.000 0.447 140 R N 0.735 121.231 120.500 -0.007 0.000 2.200 140 R HA 0.131 4.472 4.340 0.001 0.000 0.208 140 R C 0.869 177.148 176.300 -0.035 0.000 1.033 140 R CA 0.340 56.442 56.100 0.004 0.000 1.000 140 R CB 0.240 30.556 30.300 0.027 0.000 0.906 140 R HN 0.259 nan 8.270 nan 0.000 0.462 141 A N 2.475 125.255 122.820 -0.067 0.000 2.328 141 A HA 0.401 4.722 4.320 0.001 0.000 0.284 141 A C -2.283 175.043 177.584 -0.430 0.000 1.160 141 A CA -1.591 50.361 52.037 -0.141 0.000 0.818 141 A CB 0.491 19.532 19.000 0.068 0.000 1.087 141 A HN 0.133 nan 8.150 nan 0.000 0.504 142 P HA 0.416 nan 4.420 nan 0.000 0.282 142 P C -0.783 175.883 177.300 -1.056 0.000 1.287 142 P CA -0.321 62.117 63.100 -1.102 0.000 0.792 142 P CB 0.853 31.547 31.700 -1.677 0.000 1.163 143 I N 0.279 120.234 120.570 -1.026 0.000 2.378 143 I HA 0.258 4.428 4.170 0.001 0.000 0.291 143 I C -0.079 175.503 176.117 -0.891 0.000 0.992 143 I CA -0.904 59.811 61.300 -0.975 0.000 1.154 143 I CB 1.542 38.632 38.000 -1.516 0.000 1.315 143 I HN 0.022 nan 8.210 nan 0.000 0.448 144 V N 5.033 124.666 119.914 -0.469 0.000 2.357 144 V HA 0.331 4.451 4.120 0.001 0.000 0.284 144 V C 0.224 176.271 176.094 -0.079 0.000 1.018 144 V CA -0.382 61.780 62.300 -0.231 0.000 0.841 144 V CB 1.637 33.445 31.823 -0.026 0.000 0.991 144 V HN 0.817 nan 8.190 nan 0.000 0.437 145 S N 4.592 120.203 115.700 -0.147 0.000 2.456 145 S HA 0.676 5.146 4.470 0.001 0.000 0.316 145 S C -0.670 173.905 174.600 -0.041 0.000 1.089 145 S CA -0.453 57.704 58.200 -0.072 0.000 1.101 145 S CB 1.204 64.396 63.200 -0.014 0.000 0.995 145 S HN 0.457 nan 8.310 nan 0.000 0.468 146 V N 4.716 124.623 119.914 -0.012 0.000 2.398 146 V HA 0.486 4.606 4.120 0.001 0.000 0.286 146 V C 0.155 176.224 176.094 -0.043 0.000 1.026 146 V CA -0.652 61.637 62.300 -0.020 0.000 0.868 146 V CB 1.642 33.475 31.823 0.016 0.000 0.982 146 V HN 0.854 nan 8.190 nan 0.000 0.443 147 S N 5.960 121.623 115.700 -0.061 0.000 2.462 147 S HA 0.767 5.237 4.470 0.001 0.000 0.294 147 S C -0.507 174.063 174.600 -0.050 0.000 1.144 147 S CA -0.438 57.728 58.200 -0.057 0.000 1.088 147 S CB 0.657 63.805 63.200 -0.086 0.000 1.009 147 S HN 0.517 nan 8.310 nan 0.000 0.484 148 L N 2.555 123.785 121.223 0.012 0.000 2.408 148 L HA 0.742 5.083 4.340 0.001 0.000 0.268 148 L C 0.704 177.601 176.870 0.046 0.000 0.986 148 L CA -0.467 54.421 54.840 0.080 0.000 0.820 148 L CB 1.730 43.871 42.059 0.138 0.000 1.303 148 L HN 0.919 nan 8.230 nan 0.000 0.411 149 G N 2.046 110.796 108.800 -0.084 0.000 2.496 149 G HA2 -0.219 3.741 3.960 0.001 0.000 0.243 149 G HA3 -0.219 3.741 3.960 0.001 0.000 0.243 149 G C -0.655 174.068 174.900 -0.296 0.000 1.176 149 G CA -0.793 44.010 45.100 -0.495 0.000 0.940 149 G HN 0.384 nan 8.290 nan 0.000 0.573 150 L N 4.176 125.310 121.223 -0.150 0.000 2.514 150 L HA 0.317 4.657 4.340 0.001 0.000 0.280 150 L C -0.977 175.866 176.870 -0.044 0.000 1.223 150 L CA -0.058 54.751 54.840 -0.052 0.000 0.864 150 L CB -0.054 41.975 42.059 -0.050 0.000 1.118 150 L HN 0.517 nan 8.230 nan 0.000 0.494 151 P HA 0.329 nan 4.420 nan 0.000 0.275 151 P C -1.353 175.923 177.300 -0.041 0.000 1.228 151 P CA -0.432 62.662 63.100 -0.010 0.000 0.786 151 P CB 1.347 33.059 31.700 0.021 0.000 0.927 152 A N 3.013 125.800 122.820 -0.055 0.000 2.539 152 A HA 0.649 4.970 4.320 0.001 0.000 0.296 152 A C -0.740 176.840 177.584 -0.007 0.000 1.073 152 A CA -0.826 51.172 52.037 -0.066 0.000 0.700 152 A CB 0.991 19.885 19.000 -0.175 0.000 1.296 152 A HN 0.425 nan 8.150 nan 0.000 0.405 153 I N 1.663 122.244 120.570 0.017 0.000 2.312 153 I HA 0.275 4.446 4.170 0.001 0.000 0.291 153 I C -0.716 175.476 176.117 0.126 0.000 1.031 153 I CA -0.044 61.293 61.300 0.062 0.000 1.293 153 I CB 0.748 38.769 38.000 0.035 0.000 1.403 153 I HN 0.582 nan 8.210 nan 0.000 0.484 154 F N 6.724 126.657 119.950 -0.028 0.000 2.410 154 F HA 0.392 4.919 4.527 0.001 0.000 0.349 154 F C -0.022 175.790 175.800 0.019 0.000 1.117 154 F CA -0.375 57.619 58.000 -0.010 0.000 1.104 154 F CB 0.733 39.713 39.000 -0.034 0.000 1.122 154 F HN 0.412 nan 8.300 nan 0.000 0.483 155 Q N 5.992 125.571 119.800 -0.369 0.000 2.257 155 Q HA 0.350 4.690 4.340 0.001 0.000 0.255 155 Q C -1.621 174.039 176.000 -0.568 0.000 0.920 155 Q CA -0.494 55.106 55.803 -0.338 0.000 0.927 155 Q CB 2.080 30.695 28.738 -0.204 0.000 1.229 155 Q HN 0.636 nan 8.270 nan 0.000 0.433 156 F N 1.468 121.099 119.950 -0.531 0.000 2.539 156 F HA 0.580 5.107 4.527 0.001 0.000 0.328 156 F C 0.026 175.681 175.800 -0.242 0.000 1.148 156 F CA -0.420 57.298 58.000 -0.469 0.000 0.940 156 F CB 1.211 39.977 39.000 -0.390 0.000 1.194 156 F HN 0.594 nan 8.300 nan 0.000 0.438 157 G N 2.329 110.792 108.800 -0.562 0.000 3.341 157 G HA2 0.648 4.608 3.960 0.001 0.000 0.177 157 G HA3 0.648 4.608 3.960 0.001 0.000 0.177 157 G C -0.189 174.246 174.900 -0.775 0.000 1.236 157 G CA -0.110 44.703 45.100 -0.477 0.000 0.888 157 G HN 0.936 nan 8.290 nan 0.000 0.644 158 G N -1.700 106.662 108.800 -0.729 0.000 3.247 158 G HA2 0.432 4.392 3.960 0.001 0.000 0.226 158 G HA3 0.432 4.392 3.960 0.001 0.000 0.226 158 G C 0.614 175.165 174.900 -0.582 0.000 1.220 158 G CA -0.518 43.864 45.100 -1.196 0.000 0.875 158 G HN 0.388 nan 8.290 nan 0.000 0.606 159 L N -0.310 120.681 121.223 -0.388 0.000 2.291 159 L HA 0.191 4.531 4.340 0.001 0.000 0.214 159 L C 1.200 178.169 176.870 0.165 0.000 1.120 159 L CA 0.932 55.771 54.840 -0.001 0.000 0.799 159 L CB -0.216 41.864 42.059 0.035 0.000 0.925 159 L HN 0.174 nan 8.230 nan 0.000 0.446 160 K N -0.626 119.780 120.400 0.010 0.000 2.166 160 K HA 0.326 4.647 4.320 0.001 0.000 0.245 160 K C 0.704 177.073 176.600 -0.386 0.000 0.967 160 K CA -0.746 55.498 56.287 -0.073 0.000 0.863 160 K CB 1.589 34.024 32.500 -0.108 0.000 1.107 160 K HN -0.095 nan 8.250 nan 0.000 0.436 161 R N 0.697 120.848 120.500 -0.582 0.000 2.115 161 R HA -0.068 4.272 4.340 0.001 0.000 0.226 161 R C 0.922 176.963 176.300 -0.432 0.000 1.100 161 R CA 1.221 56.848 56.100 -0.788 0.000 0.980 161 R CB -0.218 29.730 30.300 -0.586 0.000 0.875 161 R HN 0.498 nan 8.270 nan 0.000 0.445 162 N N 0.620 119.148 118.700 -0.286 0.000 2.461 162 N HA -0.025 4.715 4.740 0.001 0.000 0.188 162 N C -0.607 174.792 175.510 -0.186 0.000 1.134 162 N CA 0.316 53.247 53.050 -0.199 0.000 0.878 162 N CB 0.105 38.506 38.487 -0.143 0.000 0.972 162 N HN 0.139 nan 8.380 nan 0.000 0.456 163 D N 0.812 121.077 120.400 -0.224 0.000 2.424 163 D HA 0.101 4.742 4.640 0.001 0.000 0.244 163 D C -2.279 173.898 176.300 -0.206 0.000 1.134 163 D CA -1.231 52.641 54.000 -0.214 0.000 0.881 163 D CB 0.681 41.321 40.800 -0.268 0.000 1.191 163 D HN 0.029 nan 8.370 nan 0.000 0.445 164 P HA 0.009 nan 4.420 nan 0.000 0.262 164 P C -0.828 176.382 177.300 -0.150 0.000 1.182 164 P CA 0.344 63.363 63.100 -0.135 0.000 0.761 164 P CB 0.446 32.085 31.700 -0.102 0.000 0.795 165 L N 3.735 124.882 121.223 -0.127 0.000 2.295 165 L HA 0.383 4.723 4.340 0.001 0.000 0.285 165 L C 0.742 177.570 176.870 -0.070 0.000 1.035 165 L CA -0.612 54.155 54.840 -0.122 0.000 0.806 165 L CB 1.049 43.031 42.059 -0.129 0.000 1.214 165 L HN 0.204 nan 8.230 nan 0.000 0.426 166 K N 3.492 123.869 120.400 -0.039 0.000 2.183 166 K HA 0.462 4.782 4.320 0.001 0.000 0.274 166 K C -0.619 175.981 176.600 -0.000 0.000 1.009 166 K CA -0.644 55.648 56.287 0.008 0.000 0.888 166 K CB 1.487 34.031 32.500 0.074 0.000 1.078 166 K HN 0.455 nan 8.250 nan 0.000 0.459 167 R N 3.398 123.901 120.500 0.005 0.000 2.246 167 R HA 0.329 4.669 4.340 0.001 0.000 0.332 167 R C -0.870 175.456 176.300 0.043 0.000 0.974 167 R CA -0.701 55.406 56.100 0.013 0.000 0.837 167 R CB 0.610 30.910 30.300 0.001 0.000 1.145 167 R HN 0.215 nan 8.270 nan 0.000 0.467 168 L N 4.252 125.526 121.223 0.086 0.000 2.365 168 L HA 0.449 4.789 4.340 0.001 0.000 0.273 168 L C -0.337 176.595 176.870 0.102 0.000 1.000 168 L CA -1.073 53.827 54.840 0.099 0.000 0.819 168 L CB 1.157 43.297 42.059 0.136 0.000 1.284 168 L HN 0.452 nan 8.230 nan 0.000 0.418 169 L N 3.816 125.073 121.223 0.057 0.000 2.305 169 L HA 0.426 4.767 4.340 0.001 0.000 0.281 169 L C -0.608 176.274 176.870 0.020 0.000 1.085 169 L CA 0.208 55.071 54.840 0.039 0.000 0.813 169 L CB 0.609 42.683 42.059 0.025 0.000 1.157 169 L HN 0.445 nan 8.230 nan 0.000 0.436 170 L N 5.644 126.866 121.223 -0.001 0.000 2.305 170 L HA 0.517 4.857 4.340 0.001 0.000 0.284 170 L C -0.113 176.741 176.870 -0.026 0.000 1.013 170 L CA -0.475 54.338 54.840 -0.045 0.000 0.819 170 L CB 1.509 43.494 42.059 -0.123 0.000 1.227 170 L HN 0.677 nan 8.230 nan 0.000 0.417 171 E N 0.888 121.088 120.200 -0.001 0.000 2.303 171 E HA 0.252 4.603 4.350 0.001 0.000 0.254 171 E C -0.503 176.138 176.600 0.069 0.000 0.979 171 E CA -0.932 55.495 56.400 0.046 0.000 0.843 171 E CB 1.437 31.183 29.700 0.075 0.000 1.245 171 E HN 0.466 nan 8.360 nan 0.000 0.413 172 H N 0.179 119.258 119.070 0.015 0.000 3.157 172 H HA -0.078 4.478 4.556 0.001 0.000 0.299 172 H C 0.767 176.168 175.328 0.120 0.000 0.961 172 H CA 1.804 57.854 56.048 0.004 0.000 1.428 172 H CB 0.009 29.768 29.762 -0.005 0.000 1.459 172 H HN 0.817 nan 8.280 nan 0.000 0.566 173 G N 4.599 113.206 108.800 -0.322 0.000 2.195 173 G HA2 -0.242 3.719 3.960 0.001 0.000 0.246 173 G HA3 -0.242 3.719 3.960 0.001 0.000 0.246 173 G C -0.147 174.741 174.900 -0.020 0.000 0.984 173 G CA 0.167 45.155 45.100 -0.187 0.000 0.633 173 G HN 0.657 nan 8.290 nan 0.000 0.525 174 D N 0.502 120.890 120.400 -0.020 0.000 2.389 174 D HA 0.489 5.130 4.640 0.001 0.000 0.247 174 D C 0.322 176.599 176.300 -0.038 0.000 1.128 174 D CA 0.220 54.212 54.000 -0.013 0.000 0.884 174 D CB 1.863 42.639 40.800 -0.041 0.000 1.194 174 D HN 0.216 nan 8.370 nan 0.000 0.441 175 V N 2.657 122.552 119.914 -0.031 0.000 2.487 175 V HA 0.324 4.444 4.120 0.001 0.000 0.298 175 V C -0.012 176.008 176.094 -0.124 0.000 1.028 175 V CA -0.835 61.420 62.300 -0.076 0.000 0.860 175 V CB 2.009 33.783 31.823 -0.082 0.000 0.991 175 V HN 0.240 nan 8.190 nan 0.000 0.427 176 V N 5.416 125.252 119.914 -0.129 0.000 2.417 176 V HA 0.564 4.684 4.120 0.001 0.000 0.291 176 V C -0.299 175.779 176.094 -0.026 0.000 1.024 176 V CA -0.620 61.622 62.300 -0.096 0.000 0.861 176 V CB 1.893 33.611 31.823 -0.176 0.000 0.985 176 V HN 0.596 nan 8.190 nan 0.000 0.436 177 V N 4.805 124.697 119.914 -0.036 0.000 2.444 177 V HA 0.560 4.680 4.120 0.001 0.000 0.294 177 V C -0.852 175.264 176.094 0.036 0.000 1.022 177 V CA -0.582 61.644 62.300 -0.123 0.000 0.850 177 V CB 1.460 33.177 31.823 -0.176 0.000 0.992 177 V HN 1.037 nan 8.190 nan 0.000 0.426 178 W N 3.628 124.774 121.300 -0.256 0.000 2.739 178 W HA 0.947 5.608 4.660 0.001 0.000 0.331 178 W C -0.063 176.286 176.519 -0.284 0.000 1.049 178 W CA -0.539 56.695 57.345 -0.185 0.000 1.234 178 W CB 1.648 31.089 29.460 -0.032 0.000 1.404 178 W HN 0.829 nan 8.180 nan 0.000 0.477 179 G N 0.814 109.579 108.800 -0.059 0.000 2.619 179 G HA2 0.637 4.597 3.960 0.001 0.000 0.305 179 G HA3 0.637 4.597 3.960 0.001 0.000 0.305 179 G C 0.247 175.164 174.900 0.028 0.000 1.330 179 G CA 0.020 44.993 45.100 -0.212 0.000 0.789 179 G HN 1.734 nan 8.290 nan 0.000 0.487 180 G N -0.029 108.800 108.800 0.048 0.000 2.565 180 G HA2 -0.351 3.609 3.960 0.001 0.000 0.295 180 G HA3 -0.351 3.609 3.960 0.001 0.000 0.295 180 G C 1.191 176.075 174.900 -0.025 0.000 1.165 180 G CA 1.504 46.643 45.100 0.065 0.000 0.977 180 G HN 1.136 nan 8.290 nan 0.000 0.546 181 E N 0.667 120.830 120.200 -0.061 0.000 2.150 181 E HA -0.017 4.333 4.350 0.001 0.000 0.193 181 E C 2.614 178.940 176.600 -0.457 0.000 0.985 181 E CA 1.839 58.158 56.400 -0.134 0.000 0.814 181 E CB -0.189 29.469 29.700 -0.070 0.000 0.752 181 E HN 0.655 nan 8.360 nan 0.000 0.466 182 S N -0.323 115.035 115.700 -0.571 0.000 2.575 182 S HA 0.077 4.548 4.470 0.001 0.000 0.215 182 S C 1.567 175.986 174.600 -0.302 0.000 0.966 182 S CA -0.084 57.480 58.200 -1.061 0.000 0.911 182 S CB 0.280 63.189 63.200 -0.486 0.000 0.780 182 S HN 0.060 nan 8.310 nan 0.000 0.514 183 R N 2.011 122.459 120.500 -0.087 0.000 2.103 183 R HA 0.093 4.434 4.340 0.001 0.000 0.242 183 R C 1.441 177.849 176.300 0.179 0.000 1.142 183 R CA 1.614 57.762 56.100 0.081 0.000 0.960 183 R CB -0.914 29.373 30.300 -0.021 0.000 0.858 183 R HN 0.549 nan 8.270 nan 0.000 0.439 184 L N 0.082 121.378 121.223 0.123 0.000 2.741 184 L HA 0.277 4.617 4.340 0.001 0.000 0.237 184 L C -0.088 176.902 176.870 0.199 0.000 1.178 184 L CA -0.611 54.320 54.840 0.152 0.000 0.973 184 L CB -0.056 42.068 42.059 0.107 0.000 1.255 184 L HN 0.047 nan 8.230 nan 0.000 0.498 185 F N -0.556 119.340 119.950 -0.090 0.000 2.518 185 F HA 0.038 4.565 4.527 0.001 0.000 0.359 185 F C 0.610 176.211 175.800 -0.331 0.000 1.118 185 F CA -0.871 56.941 58.000 -0.313 0.000 1.287 185 F CB 0.415 39.006 39.000 -0.682 0.000 1.132 185 F HN -0.090 nan 8.300 nan 0.000 0.587 186 Y N 3.202 123.365 120.300 -0.227 0.000 2.511 186 Y HA 0.070 4.620 4.550 0.001 0.000 0.332 186 Y C 0.731 176.386 175.900 -0.408 0.000 1.177 186 Y CA 0.222 58.141 58.100 -0.302 0.000 1.422 186 Y CB 0.105 38.385 38.460 -0.300 0.000 1.271 186 Y HN 0.386 nan 8.280 nan 0.000 0.550 187 H N 0.530 119.387 119.070 -0.354 0.000 2.990 187 H HA 0.844 5.400 4.556 0.001 0.000 0.336 187 H C -0.723 174.424 175.328 -0.302 0.000 1.306 187 H CA -1.100 54.672 56.048 -0.460 0.000 1.118 187 H CB 1.576 31.018 29.762 -0.534 0.000 1.856 187 H HN 0.780 nan 8.280 nan 0.000 0.538 188 G N 0.105 108.796 108.800 -0.182 0.000 2.441 188 G HA2 0.406 4.366 3.960 0.001 0.000 0.294 188 G HA3 0.406 4.366 3.960 0.001 0.000 0.294 188 G C -1.975 173.007 174.900 0.135 0.000 1.393 188 G CA -0.758 44.379 45.100 0.063 0.000 0.796 188 G HN 0.457 nan 8.290 nan 0.000 0.494 189 I N 0.917 121.609 120.570 0.204 0.000 2.465 189 I HA 0.348 4.519 4.170 0.001 0.000 0.291 189 I C 0.217 176.399 176.117 0.108 0.000 1.014 189 I CA -0.526 60.868 61.300 0.156 0.000 1.093 189 I CB 1.639 39.696 38.000 0.094 0.000 1.267 189 I HN 0.560 nan 8.210 nan 0.000 0.431 190 Q N 5.716 125.551 119.800 0.058 0.000 2.368 190 Q HA 0.286 4.626 4.340 0.001 0.000 0.237 190 Q C -2.205 173.826 176.000 0.052 0.000 0.987 190 Q CA -1.557 54.273 55.803 0.045 0.000 0.896 190 Q CB 0.317 29.069 28.738 0.024 0.000 1.241 190 Q HN 0.281 nan 8.270 nan 0.000 0.485 191 P HA -0.134 nan 4.420 nan 0.000 0.257 191 P C -0.835 176.492 177.300 0.045 0.000 1.162 191 P CA 0.207 63.345 63.100 0.063 0.000 0.762 191 P CB 0.193 31.922 31.700 0.048 0.000 0.753 192 L N 4.492 125.750 121.223 0.058 0.000 2.534 192 L HA 0.032 4.373 4.340 0.001 0.000 0.271 192 L C 0.777 177.662 176.870 0.026 0.000 1.178 192 L CA 0.458 55.313 54.840 0.026 0.000 0.907 192 L CB -0.264 41.821 42.059 0.042 0.000 1.164 192 L HN 0.225 nan 8.230 nan 0.000 0.482 193 K N 4.459 124.868 120.400 0.015 0.000 2.326 193 K HA 0.436 4.757 4.320 0.001 0.000 0.275 193 K C -0.173 176.442 176.600 0.025 0.000 1.018 193 K CA -0.181 56.118 56.287 0.021 0.000 0.962 193 K CB 0.730 33.241 32.500 0.018 0.000 0.953 193 K HN 0.821 nan 8.250 nan 0.000 0.475 194 A N 2.491 125.329 122.820 0.031 0.000 2.445 194 A HA 0.511 4.831 4.320 0.001 0.000 0.242 194 A C 0.439 178.054 177.584 0.051 0.000 1.075 194 A CA 0.665 52.725 52.037 0.039 0.000 0.777 194 A CB 0.233 19.255 19.000 0.037 0.000 1.013 194 A HN 0.932 nan 8.150 nan 0.000 0.493 195 G N -0.696 108.147 108.800 0.073 0.000 2.325 195 G HA2 0.493 4.453 3.960 0.001 0.000 0.295 195 G HA3 0.493 4.453 3.960 0.001 0.000 0.295 195 G C -1.488 173.523 174.900 0.185 0.000 1.274 195 G CA -0.181 44.984 45.100 0.109 0.000 0.857 195 G HN 1.498 nan 8.290 nan 0.000 0.499 196 F N 0.450 120.413 119.950 0.020 0.000 2.599 196 F HA 0.814 5.341 4.527 0.000 0.000 0.311 196 F C -1.103 174.724 175.800 0.044 0.000 1.076 196 F CA -0.767 57.246 58.000 0.023 0.000 0.937 196 F CB 2.439 41.439 39.000 -0.001 0.000 1.282 196 F HN 0.700 nan 8.300 nan 0.000 0.460 197 H N 5.617 123.974 119.070 -1.189 0.000 2.856 197 H HA 0.342 4.899 4.556 0.001 0.000 0.355 197 H C -2.544 171.984 175.328 -1.334 0.000 1.079 197 H CA -1.873 53.603 56.048 -0.955 0.000 1.240 197 H CB 2.933 32.405 29.762 -0.484 0.000 1.701 197 H HN 0.319 nan 8.280 nan 0.000 0.527 198 P HA -0.149 nan 4.420 nan 0.000 0.217 198 P C 1.325 178.527 177.300 -0.163 0.000 1.148 198 P CA 0.909 63.719 63.100 -0.483 0.000 0.828 198 P CB 0.518 32.029 31.700 -0.315 0.000 0.783 199 L N -2.093 119.133 121.223 0.004 0.000 2.463 199 L HA 0.115 4.456 4.340 0.001 0.000 0.219 199 L C 1.766 178.694 176.870 0.097 0.000 1.088 199 L CA 1.840 56.725 54.840 0.074 0.000 0.849 199 L CB -1.714 40.391 42.059 0.076 0.000 1.012 199 L HN 0.148 nan 8.230 nan 0.000 0.468 200 T N -4.836 109.756 114.554 0.063 0.000 3.040 200 T HA 0.267 4.617 4.350 0.001 0.000 0.266 200 T C 1.307 176.000 174.700 -0.012 0.000 1.005 200 T CA -0.186 61.952 62.100 0.062 0.000 0.906 200 T CB 1.084 69.931 68.868 -0.035 0.000 1.082 200 T HN -0.096 nan 8.240 nan 0.000 0.531 201 I N 2.496 123.030 120.570 -0.059 0.000 4.890 201 I HA -0.295 3.875 4.170 0.001 0.000 0.038 201 I C 0.877 177.032 176.117 0.065 0.000 0.635 201 I CA 2.454 63.788 61.300 0.057 0.000 0.299 201 I CB -1.905 36.204 38.000 0.181 0.000 0.370 201 I HN 0.664 nan 8.210 nan 0.000 0.150 202 D N 1.726 122.156 120.400 0.049 0.000 2.501 202 D HA 0.266 4.906 4.640 0.001 0.000 0.224 202 D C 0.359 176.627 176.300 -0.053 0.000 1.202 202 D CA 0.443 54.468 54.000 0.041 0.000 0.829 202 D CB 0.097 40.941 40.800 0.073 0.000 1.023 202 D HN 0.681 nan 8.370 nan 0.000 0.499 203 C N -0.689 118.518 119.300 -0.154 0.000 3.108 203 C HA 0.830 5.290 4.460 0.001 0.000 0.321 203 C C -0.416 174.394 174.990 -0.301 0.000 1.357 203 C CA -1.148 57.719 59.018 -0.251 0.000 1.562 203 C CB 2.128 29.611 27.740 -0.428 0.000 2.003 203 C HN 0.208 nan 8.230 nan 0.000 0.460 204 R N 0.576 120.926 120.500 -0.250 0.000 2.494 204 R HA 0.613 4.954 4.340 0.001 0.000 0.305 204 R C -1.900 174.317 176.300 -0.140 0.000 0.959 204 R CA -0.305 55.692 56.100 -0.172 0.000 0.864 204 R CB 1.040 31.270 30.300 -0.117 0.000 1.159 204 R HN 0.876 nan 8.270 nan 0.000 0.446 205 Y N 2.214 122.546 120.300 0.053 0.000 2.387 205 Y HA 0.355 4.905 4.550 0.001 0.000 0.336 205 Y C 0.322 176.273 175.900 0.086 0.000 1.067 205 Y CA -0.720 57.434 58.100 0.090 0.000 1.114 205 Y CB 2.036 40.536 38.460 0.067 0.000 1.208 205 Y HN 0.537 nan 8.280 nan 0.000 0.458 206 N N 3.501 122.391 118.700 0.318 0.000 2.260 206 N HA 0.424 5.164 4.740 0.001 0.000 0.293 206 N C -2.174 173.379 175.510 0.072 0.000 1.058 206 N CA -0.423 52.729 53.050 0.170 0.000 0.824 206 N CB 1.450 40.074 38.487 0.227 0.000 1.551 206 N HN 0.681 nan 8.380 nan 0.000 0.475 207 L N 2.430 123.607 121.223 -0.077 0.000 2.305 207 L HA 0.432 4.773 4.340 0.001 0.000 0.284 207 L C 0.050 176.715 176.870 -0.340 0.000 1.013 207 L CA -0.760 53.901 54.840 -0.298 0.000 0.819 207 L CB 1.781 43.523 42.059 -0.529 0.000 1.227 207 L HN 0.558 nan 8.230 nan 0.000 0.417 208 T N -0.754 113.581 114.554 -0.365 0.000 2.809 208 T HA 0.573 4.924 4.350 0.001 0.000 0.296 208 T C -0.514 173.983 174.700 -0.338 0.000 1.015 208 T CA -0.463 61.476 62.100 -0.269 0.000 0.954 208 T CB 0.290 69.076 68.868 -0.136 0.000 0.950 208 T HN 0.099 nan 8.240 nan 0.000 0.450 209 F N 2.755 122.681 119.950 -0.039 0.000 2.420 209 F HA 0.666 5.193 4.527 0.001 0.000 0.352 209 F C 1.031 176.912 175.800 0.135 0.000 1.108 209 F CA -0.782 57.252 58.000 0.056 0.000 1.162 209 F CB 1.127 40.194 39.000 0.112 0.000 1.118 209 F HN 0.406 nan 8.300 nan 0.000 0.510 210 R N 1.001 121.671 120.500 0.283 0.000 2.771 210 R HA 0.340 4.680 4.340 0.001 0.000 0.274 210 R C -1.244 175.139 176.300 0.138 0.000 0.987 210 R CA -1.070 55.165 56.100 0.224 0.000 0.908 210 R CB 1.709 32.063 30.300 0.091 0.000 1.213 210 R HN 0.559 nan 8.270 nan 0.000 0.468 211 Q N 1.437 121.331 119.800 0.156 0.000 2.430 211 Q HA 0.386 4.727 4.340 0.001 0.000 0.245 211 Q C -0.369 175.573 176.000 -0.098 0.000 1.021 211 Q CA -0.179 55.635 55.803 0.019 0.000 0.867 211 Q CB 1.476 30.278 28.738 0.107 0.000 1.210 211 Q HN 0.879 nan 8.270 nan 0.000 0.487 212 A N 2.936 125.598 122.820 -0.263 0.000 2.030 212 A HA 0.152 4.473 4.320 0.001 0.000 0.215 212 A C 1.466 178.870 177.584 -0.299 0.000 1.164 212 A CA 0.999 52.713 52.037 -0.538 0.000 0.697 212 A CB 0.193 18.462 19.000 -1.219 0.000 0.827 212 A HN 0.769 nan 8.150 nan 0.000 0.457 213 G N -1.843 106.850 108.800 -0.178 0.000 3.088 213 G HA2 0.472 4.433 3.960 0.001 0.000 0.217 213 G HA3 0.472 4.433 3.960 0.001 0.000 0.217 213 G C 0.407 175.270 174.900 -0.060 0.000 1.159 213 G CA 1.296 46.338 45.100 -0.096 0.000 0.760 213 G HN 0.950 nan 8.290 nan 0.000 0.550 214 K N 0.000 120.367 120.400 -0.055 0.000 2.780 214 K HA 0.000 4.320 4.320 0.001 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