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 1xkb_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.139 176.117 0.036 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 V N 3.700 123.637 119.914 0.038 0.000 2.378 17 V HA 0.656 4.776 4.120 0.001 0.000 0.288 17 V C 0.912 177.033 176.094 0.046 0.000 1.016 17 V CA 0.321 62.649 62.300 0.046 0.000 0.840 17 V CB 1.250 33.092 31.823 0.031 0.000 0.994 17 V HN 1.159 nan 8.190 nan 0.000 0.431 18 G N 3.845 112.673 108.800 0.048 0.000 2.198 18 G HA2 -0.165 3.795 3.960 0.001 0.000 0.257 18 G HA3 -0.165 3.795 3.960 0.001 0.000 0.257 18 G C 0.597 175.514 174.900 0.029 0.000 1.042 18 G CA 0.512 45.636 45.100 0.040 0.000 0.791 18 G HN 1.192 nan 8.290 nan 0.000 0.502 19 G N -0.645 108.168 108.800 0.021 0.000 3.199 19 G HA2 0.720 4.681 3.960 0.001 0.000 0.184 19 G HA3 0.720 4.681 3.960 0.001 0.000 0.184 19 G C 0.263 175.165 174.900 0.003 0.000 1.974 19 G CA 1.136 46.243 45.100 0.012 0.000 0.885 19 G HN 1.727 nan 8.290 nan 0.000 0.575 20 Q N -1.333 118.460 119.800 -0.012 0.000 2.903 20 Q HA 0.229 4.570 4.340 0.001 0.000 0.277 20 Q C -1.954 174.022 176.000 -0.040 0.000 0.933 20 Q CA -0.684 55.108 55.803 -0.018 0.000 0.822 20 Q CB 0.604 29.335 28.738 -0.012 0.000 1.693 20 Q HN 0.422 nan 8.270 nan 0.000 0.447 21 E N 0.611 120.785 120.200 -0.043 0.000 2.366 21 E HA 0.311 4.662 4.350 0.001 0.000 0.266 21 E C -0.625 175.928 176.600 -0.078 0.000 1.051 21 E CA -0.400 55.959 56.400 -0.068 0.000 0.884 21 E CB 1.019 30.690 29.700 -0.049 0.000 1.006 21 E HN 0.459 nan 8.360 nan 0.000 0.417 22 c N 3.429 121.961 118.600 -0.114 0.000 2.585 22 c HA 0.125 4.695 4.570 0.001 0.000 0.406 22 c C 0.913 174.941 174.090 -0.103 0.000 1.312 22 c CA -0.445 55.810 56.329 -0.123 0.000 1.924 22 c CB -0.440 41.965 42.510 -0.176 0.000 2.578 22 c HN 0.654 nan 8.230 nan 0.000 0.580 23 K N 1.496 121.841 120.400 -0.092 0.000 2.332 23 K HA 0.162 4.482 4.320 0.001 0.000 0.246 23 K C -0.068 176.475 176.600 -0.095 0.000 1.066 23 K CA 0.081 56.323 56.287 -0.075 0.000 0.898 23 K CB 0.201 32.665 32.500 -0.060 0.000 1.192 23 K HN 0.606 nan 8.250 nan 0.000 0.509 24 D N -0.715 119.638 120.400 -0.079 0.000 2.351 24 D HA 0.300 4.941 4.640 0.001 0.000 0.251 24 D C 0.399 176.627 176.300 -0.120 0.000 1.137 24 D CA 1.303 55.251 54.000 -0.087 0.000 0.879 24 D CB 0.578 41.343 40.800 -0.059 0.000 1.181 24 D HN 0.594 nan 8.370 nan 0.000 0.448 25 G N 2.609 111.313 108.800 -0.160 0.000 2.179 25 G HA2 -0.383 3.578 3.960 0.001 0.000 0.257 25 G HA3 -0.383 3.578 3.960 0.001 0.000 0.257 25 G C 0.879 175.600 174.900 -0.298 0.000 1.010 25 G CA 0.687 45.657 45.100 -0.217 0.000 0.736 25 G HN 0.625 nan 8.290 nan 0.000 0.513 26 E N -1.339 118.682 120.200 -0.298 0.000 2.276 26 E HA 0.191 4.541 4.350 0.001 0.000 0.193 26 E C 0.894 177.188 176.600 -0.510 0.000 0.983 26 E CA 1.033 57.242 56.400 -0.317 0.000 0.861 26 E CB 0.129 29.712 29.700 -0.195 0.000 0.817 26 E HN 0.537 nan 8.360 nan 0.000 0.485 27 c N 1.545 119.786 118.600 -0.599 0.000 3.471 27 c HA 0.301 4.871 4.570 0.001 0.000 0.191 27 c C -1.782 171.762 174.090 -0.910 0.000 1.480 27 c CA -1.038 54.809 56.329 -0.804 0.000 1.281 27 c CB 0.501 42.785 42.510 -0.377 0.000 1.898 27 c HN 0.318 nan 8.230 nan 0.000 0.533 28 P HA -0.080 nan 4.420 nan 0.000 0.223 28 P C 0.769 177.802 177.300 -0.445 0.000 1.151 28 P CA 1.213 63.896 63.100 -0.695 0.000 0.787 28 P CB -0.010 31.324 31.700 -0.610 0.000 0.788 29 W N 0.054 121.303 121.300 -0.085 0.000 3.377 29 W HA 0.371 5.031 4.660 0.001 0.000 0.277 29 W C 0.558 177.073 176.519 -0.007 0.000 1.311 29 W CA -0.723 56.590 57.345 -0.053 0.000 1.703 29 W CB -1.505 27.919 29.460 -0.060 0.000 1.095 29 W HN -0.057 nan 8.180 nan 0.000 0.715 30 Q N 2.374 122.201 119.800 0.045 0.000 2.279 30 Q HA 0.571 4.911 4.340 0.001 0.000 0.256 30 Q C -0.430 175.637 176.000 0.112 0.000 0.937 30 Q CA -0.060 55.799 55.803 0.094 0.000 0.933 30 Q CB 1.161 29.906 28.738 0.012 0.000 1.189 30 Q HN 0.211 nan 8.270 nan 0.000 0.417 31 A N 3.767 126.664 122.820 0.128 0.000 2.386 31 A HA 0.839 5.160 4.320 0.001 0.000 0.308 31 A C -1.794 175.848 177.584 0.097 0.000 1.128 31 A CA -0.778 51.324 52.037 0.109 0.000 0.789 31 A CB 1.406 20.463 19.000 0.095 0.000 1.325 31 A HN 0.753 nan 8.150 nan 0.000 0.437 32 L N 0.958 122.210 121.223 0.048 0.000 2.439 32 L HA 0.553 4.894 4.340 0.001 0.000 0.270 32 L C -1.476 175.329 176.870 -0.108 0.000 0.972 32 L CA -0.245 54.576 54.840 -0.031 0.000 0.836 32 L CB 1.497 43.515 42.059 -0.068 0.000 1.255 32 L HN 0.602 nan 8.230 nan 0.000 0.404 33 L N 6.592 127.637 121.223 -0.296 0.000 2.315 33 L HA 0.407 4.748 4.340 0.001 0.000 0.283 33 L C -0.016 176.597 176.870 -0.428 0.000 1.089 33 L CA -0.391 54.202 54.840 -0.410 0.000 0.833 33 L CB 0.385 41.858 42.059 -0.977 0.000 1.170 33 L HN 0.626 nan 8.230 nan 0.000 0.442 34 I N 0.675 121.293 120.570 0.079 0.000 2.354 34 I HA 0.406 4.577 4.170 0.001 0.000 0.292 34 I C 0.267 176.690 176.117 0.511 0.000 0.989 34 I CA -0.917 60.526 61.300 0.239 0.000 1.188 34 I CB 1.290 39.359 38.000 0.115 0.000 1.342 34 I HN 0.558 nan 8.210 nan 0.000 0.457 35 N N 4.626 123.654 118.700 0.547 0.000 2.267 35 N HA -0.031 4.709 4.740 0.001 0.000 0.269 35 N C 0.536 176.142 175.510 0.160 0.000 1.287 35 N CA 0.096 53.305 53.050 0.264 0.000 0.916 35 N CB 0.040 38.519 38.487 -0.015 0.000 1.052 35 N HN 0.697 nan 8.380 nan 0.000 0.496 36 E N -0.949 119.293 120.200 0.070 0.000 2.265 36 E HA -0.096 4.254 4.350 0.001 0.000 0.196 36 E C 0.612 177.238 176.600 0.043 0.000 0.996 36 E CA 1.099 57.528 56.400 0.048 0.000 0.832 36 E CB -0.137 29.573 29.700 0.018 0.000 0.756 36 E HN 0.529 nan 8.360 nan 0.000 0.491 37 E N 0.244 120.472 120.200 0.047 0.000 2.474 37 E HA 0.097 4.448 4.350 0.001 0.000 0.195 37 E C -0.022 176.607 176.600 0.048 0.000 1.039 37 E CA -0.162 56.262 56.400 0.039 0.000 0.881 37 E CB -0.024 29.696 29.700 0.033 0.000 0.970 37 E HN 0.255 nan 8.360 nan 0.000 0.486 38 N N 1.439 120.181 118.700 0.070 0.000 2.878 38 N HA -0.157 4.584 4.740 0.001 0.000 0.247 38 N C -0.598 174.946 175.510 0.057 0.000 1.021 38 N CA 0.827 53.914 53.050 0.062 0.000 0.873 38 N CB -0.595 37.910 38.487 0.030 0.000 1.128 38 N HN 0.463 nan 8.380 nan 0.000 0.571 39 E N 0.157 120.410 120.200 0.088 0.000 2.216 39 E HA 0.537 4.887 4.350 0.001 0.000 0.279 39 E C 0.625 177.313 176.600 0.146 0.000 0.997 39 E CA -0.620 55.829 56.400 0.082 0.000 0.817 39 E CB 1.267 31.015 29.700 0.079 0.000 1.096 39 E HN 0.187 nan 8.360 nan 0.000 0.393 40 G N 2.204 111.042 108.800 0.063 0.000 2.398 40 G HA2 0.244 4.205 3.960 0.001 0.000 0.246 40 G HA3 0.244 4.205 3.960 0.001 0.000 0.246 40 G C -0.141 174.834 174.900 0.125 0.000 1.289 40 G CA -0.580 44.536 45.100 0.026 0.000 0.869 40 G HN 0.681 nan 8.290 nan 0.000 0.543 41 F N -0.868 119.085 119.950 0.005 0.000 2.817 41 F HA 0.595 5.123 4.527 0.001 0.000 0.333 41 F C 0.248 176.050 175.800 0.002 0.000 1.085 41 F CA -1.417 56.589 58.000 0.010 0.000 1.170 41 F CB -0.004 38.993 39.000 -0.006 0.000 1.066 41 F HN 0.515 nan 8.300 nan 0.000 0.564 42 c N 0.053 118.307 118.600 -0.576 0.000 3.275 42 c HA 0.760 5.331 4.570 0.001 0.000 0.340 42 c C 0.628 174.521 174.090 -0.328 0.000 1.366 42 c CA -0.432 55.654 56.329 -0.405 0.000 1.227 42 c CB 1.213 43.398 42.510 -0.541 0.000 1.512 42 c HN 0.697 nan 8.230 nan 0.000 0.461 43 G N -0.356 108.346 108.800 -0.163 0.000 2.971 43 G HA2 0.882 4.843 3.960 0.001 0.000 0.235 43 G HA3 0.882 4.843 3.960 0.001 0.000 0.235 43 G C -0.334 174.531 174.900 -0.058 0.000 1.351 43 G CA 0.050 45.115 45.100 -0.059 0.000 1.039 43 G HN 1.601 nan 8.290 nan 0.000 0.563 44 G N -2.570 106.248 108.800 0.029 0.000 2.451 44 G HA2 0.519 4.479 3.960 0.001 0.000 0.292 44 G HA3 0.519 4.479 3.960 0.001 0.000 0.292 44 G C -1.489 173.481 174.900 0.117 0.000 1.427 44 G CA -0.320 44.814 45.100 0.057 0.000 0.792 44 G HN 0.708 nan 8.290 nan 0.000 0.498 45 T N 1.005 115.643 114.554 0.140 0.000 2.841 45 T HA 0.496 4.846 4.350 0.001 0.000 0.285 45 T C 0.232 175.042 174.700 0.182 0.000 0.991 45 T CA -0.269 61.938 62.100 0.179 0.000 0.966 45 T CB 1.278 70.246 68.868 0.168 0.000 0.962 45 T HN 0.462 nan 8.240 nan 0.000 0.438 46 I N 4.033 124.726 120.570 0.205 0.000 2.517 46 I HA 0.105 4.276 4.170 0.001 0.000 0.285 46 I C 1.037 177.267 176.117 0.188 0.000 1.106 46 I CA 0.027 61.445 61.300 0.196 0.000 1.402 46 I CB 0.649 38.765 38.000 0.194 0.000 1.399 46 I HN 0.598 nan 8.210 nan 0.000 0.535 47 L N 5.210 126.558 121.223 0.208 0.000 2.470 47 L HA 0.145 4.485 4.340 0.001 0.000 0.219 47 L C 0.718 177.722 176.870 0.225 0.000 1.071 47 L CA 0.312 55.267 54.840 0.191 0.000 0.850 47 L CB -0.025 42.155 42.059 0.202 0.000 1.040 47 L HN 0.819 nan 8.230 nan 0.000 0.475 48 S N -2.352 113.535 115.700 0.311 0.000 2.669 48 S HA 0.078 4.549 4.470 0.001 0.000 0.266 48 S C 0.282 175.116 174.600 0.389 0.000 1.149 48 S CA -0.637 57.804 58.200 0.403 0.000 0.842 48 S CB 0.756 64.178 63.200 0.371 0.000 1.160 48 S HN 0.109 nan 8.310 nan 0.000 0.487 49 E N 0.518 120.845 120.200 0.212 0.000 2.333 49 E HA -0.067 4.284 4.350 0.001 0.000 0.198 49 E C 0.486 176.827 176.600 -0.432 0.000 1.007 49 E CA 1.318 57.528 56.400 -0.317 0.000 0.845 49 E CB -0.450 28.893 29.700 -0.594 0.000 0.766 49 E HN 0.609 nan 8.360 nan 0.000 0.507 50 F N -0.954 118.954 119.950 -0.071 0.000 2.740 50 F HA 0.250 4.778 4.527 0.001 0.000 0.304 50 F C 0.204 175.783 175.800 -0.367 0.000 1.098 50 F CA -0.337 57.504 58.000 -0.265 0.000 1.258 50 F CB 0.506 39.256 39.000 -0.416 0.000 1.061 50 F HN -0.196 nan 8.300 nan 0.000 0.598 51 Y N 1.238 121.668 120.300 0.216 0.000 2.377 51 Y HA 0.569 5.119 4.550 0.001 0.000 0.339 51 Y C -0.050 175.931 175.900 0.135 0.000 1.011 51 Y CA -1.461 56.734 58.100 0.159 0.000 1.093 51 Y CB 1.284 39.829 38.460 0.142 0.000 1.201 51 Y HN -0.320 nan 8.280 nan 0.000 0.455 52 I N 4.606 125.354 120.570 0.296 0.000 2.509 52 I HA 0.274 4.445 4.170 0.001 0.000 0.293 52 I C -0.987 175.259 176.117 0.216 0.000 1.020 52 I CA -0.954 60.476 61.300 0.217 0.000 1.088 52 I CB 1.837 39.935 38.000 0.163 0.000 1.267 52 I HN 0.418 nan 8.210 nan 0.000 0.430 53 L N 5.522 126.856 121.223 0.185 0.000 2.275 53 L HA 0.618 4.958 4.340 0.001 0.000 0.288 53 L C 0.069 177.007 176.870 0.115 0.000 1.046 53 L CA 0.791 55.732 54.840 0.168 0.000 0.805 53 L CB 1.359 43.522 42.059 0.173 0.000 1.193 53 L HN 0.821 nan 8.230 nan 0.000 0.426 54 T N 3.191 117.791 114.554 0.076 0.000 2.626 54 T HA 0.860 5.211 4.350 0.001 0.000 0.279 54 T C -1.227 173.426 174.700 -0.078 0.000 0.983 54 T CA -0.086 62.008 62.100 -0.010 0.000 1.059 54 T CB 1.275 70.114 68.868 -0.048 0.000 1.396 54 T HN 0.797 nan 8.240 nan 0.000 0.519 55 A N 0.322 123.023 122.820 -0.198 0.000 2.305 55 A HA 0.756 5.077 4.320 0.001 0.000 0.322 55 A C 1.321 178.654 177.584 -0.418 0.000 1.187 55 A CA 0.120 51.974 52.037 -0.305 0.000 0.825 55 A CB 0.685 19.437 19.000 -0.414 0.000 1.164 55 A HN 1.116 nan 8.150 nan 0.000 0.498 56 A N 1.177 123.696 122.820 -0.502 0.000 1.940 56 A HA -0.188 4.132 4.320 0.001 0.000 0.219 56 A C 1.819 178.992 177.584 -0.684 0.000 1.176 56 A CA 1.938 53.581 52.037 -0.657 0.000 0.631 56 A CB -1.099 17.286 19.000 -1.025 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.446 57 H N -1.752 116.814 119.070 -0.841 0.000 2.489 57 H HA -0.102 4.454 4.556 0.001 0.000 0.293 57 H C 1.791 177.104 175.328 -0.026 0.000 1.066 57 H CA 1.451 57.253 56.048 -0.409 0.000 1.305 57 H CB -0.660 28.697 29.762 -0.674 0.000 1.386 57 H HN 0.425 nan 8.280 nan 0.000 0.551 58 c N 1.239 119.560 118.600 -0.465 0.000 2.448 58 c HA 0.044 4.615 4.570 0.001 0.000 0.280 58 c C 2.948 177.000 174.090 -0.063 0.000 1.398 58 c CA 0.110 56.316 56.329 -0.206 0.000 1.774 58 c CB -0.934 41.374 42.510 -0.337 0.000 1.888 58 c HN 0.527 nan 8.230 nan 0.000 0.519 59 L N -1.012 120.147 121.223 -0.107 0.000 2.275 59 L HA -0.104 4.236 4.340 0.001 0.000 0.215 59 L C 0.535 177.330 176.870 -0.126 0.000 1.119 59 L CA 1.214 55.975 54.840 -0.133 0.000 0.790 59 L CB -0.559 41.363 42.059 -0.228 0.000 0.919 59 L HN 0.388 nan 8.230 nan 0.000 0.443 60 Y N 0.695 120.999 120.300 0.007 0.000 2.827 60 Y HA 0.500 5.051 4.550 0.001 0.000 0.373 60 Y C 1.017 176.921 175.900 0.007 0.000 1.198 60 Y CA -1.350 56.775 58.100 0.041 0.000 1.589 60 Y CB -0.856 37.662 38.460 0.098 0.000 1.682 60 Y HN -0.004 nan 8.280 nan 0.000 0.506 61 A N 1.346 123.940 122.820 -0.377 0.000 2.517 61 A HA -0.210 4.111 4.320 0.001 0.000 0.286 61 A C 1.395 178.934 177.584 -0.076 0.000 0.908 61 A CA 0.486 52.262 52.037 -0.434 0.000 1.089 61 A CB 0.103 18.464 19.000 -1.065 0.000 0.754 61 A HN 0.810 nan 8.150 nan 0.000 0.410 62 K N 0.941 121.321 120.400 -0.033 0.000 2.365 62 K HA -0.023 4.297 4.320 0.001 0.000 0.199 62 K C 0.555 177.187 176.600 0.053 0.000 1.045 62 K CA 1.009 57.310 56.287 0.023 0.000 0.962 62 K CB 0.106 32.608 32.500 0.004 0.000 0.759 62 K HN 0.624 nan 8.250 nan 0.000 0.469 63 R N 0.268 120.810 120.500 0.070 0.000 2.510 63 R HA 0.267 4.608 4.340 0.001 0.000 0.294 63 R C -1.549 174.852 176.300 0.167 0.000 1.056 63 R CA -0.499 55.631 56.100 0.049 0.000 0.918 63 R CB 0.879 31.186 30.300 0.010 0.000 1.187 63 R HN -0.025 nan 8.270 nan 0.000 0.437 64 F N -0.500 119.485 119.950 0.057 0.000 2.662 64 F HA 0.733 5.260 4.527 0.001 0.000 0.312 64 F C -1.162 174.716 175.800 0.129 0.000 1.113 64 F CA -1.064 57.031 58.000 0.158 0.000 0.951 64 F CB 1.722 40.951 39.000 0.381 0.000 1.344 64 F HN 0.120 nan 8.300 nan 0.000 0.462 65 K N 0.874 121.468 120.400 0.323 0.000 2.444 65 K HA 0.771 5.091 4.320 0.001 0.000 0.252 65 K C -1.845 174.916 176.600 0.268 0.000 0.993 65 K CA -1.255 55.134 56.287 0.170 0.000 0.847 65 K CB 2.882 35.441 32.500 0.098 0.000 1.340 65 K HN 0.546 nan 8.250 nan 0.000 0.446 66 V N 2.178 122.209 119.914 0.197 0.000 2.370 66 V HA 0.384 4.505 4.120 0.001 0.000 0.283 66 V C -0.350 175.841 176.094 0.161 0.000 1.023 66 V CA -0.675 61.733 62.300 0.179 0.000 0.857 66 V CB 1.192 33.116 31.823 0.169 0.000 0.985 66 V HN 0.617 nan 8.190 nan 0.000 0.443 67 R N 4.524 125.089 120.500 0.109 0.000 2.460 67 R HA 0.826 5.167 4.340 0.001 0.000 0.303 67 R C -0.966 175.390 176.300 0.094 0.000 0.968 67 R CA -0.376 55.782 56.100 0.098 0.000 0.889 67 R CB 1.974 32.290 30.300 0.027 0.000 1.123 67 R HN 0.614 nan 8.270 nan 0.000 0.455 68 V N 0.505 120.492 119.914 0.121 0.000 3.126 68 V HA 0.779 4.900 4.120 0.001 0.000 0.314 68 V C 0.708 176.852 176.094 0.083 0.000 1.138 68 V CA 0.032 62.392 62.300 0.100 0.000 1.034 68 V CB 1.362 33.243 31.823 0.096 0.000 1.075 68 V HN 0.970 nan 8.190 nan 0.000 0.442 69 G N 0.598 109.438 108.800 0.067 0.000 2.220 69 G HA2 -0.254 3.707 3.960 0.001 0.000 0.269 69 G HA3 -0.254 3.707 3.960 0.001 0.000 0.269 69 G C 0.112 175.043 174.900 0.052 0.000 0.977 69 G CA 0.671 45.800 45.100 0.047 0.000 0.634 69 G HN 1.186 nan 8.290 nan 0.000 0.539 70 D N -0.299 120.141 120.400 0.068 0.000 2.414 70 D HA 0.490 5.131 4.640 0.001 0.000 0.242 70 D C 1.402 177.837 176.300 0.225 0.000 1.129 70 D CA -0.142 53.899 54.000 0.069 0.000 0.885 70 D CB 0.449 41.217 40.800 -0.053 0.000 1.198 70 D HN 0.306 nan 8.370 nan 0.000 0.437 71 R N 1.453 122.082 120.500 0.215 0.000 2.612 71 R HA 0.082 4.422 4.340 0.001 0.000 0.260 71 R C -0.335 176.168 176.300 0.338 0.000 0.943 71 R CA -0.198 56.073 56.100 0.285 0.000 1.036 71 R CB 0.495 30.855 30.300 0.100 0.000 1.520 71 R HN 0.335 nan 8.270 nan 0.000 0.563 72 N N 0.547 119.368 118.700 0.201 0.000 2.581 72 N HA -0.019 4.722 4.740 0.001 0.000 0.279 72 N C 0.325 175.849 175.510 0.024 0.000 1.124 72 N CA 0.013 53.151 53.050 0.146 0.000 0.833 72 N CB 1.707 40.244 38.487 0.083 0.000 1.338 72 N HN -0.014 nan 8.380 nan 0.000 0.533 73 T N -0.190 114.340 114.554 -0.041 0.000 2.996 73 T HA -0.166 4.185 4.350 0.001 0.000 0.271 73 T C 0.869 175.534 174.700 -0.059 0.000 1.126 73 T CA 1.557 63.572 62.100 -0.142 0.000 1.103 73 T CB -0.088 68.665 68.868 -0.192 0.000 0.870 73 T HN 0.690 nan 8.240 nan 0.000 0.528 74 E N -0.559 119.634 120.200 -0.013 0.000 2.481 74 E HA 0.208 4.559 4.350 0.001 0.000 0.198 74 E C 0.451 177.049 176.600 -0.003 0.000 1.027 74 E CA -0.347 56.051 56.400 -0.004 0.000 0.900 74 E CB 0.280 29.987 29.700 0.012 0.000 0.993 74 E HN 0.449 nan 8.360 nan 0.000 0.482 75 Q N 0.474 120.271 119.800 -0.005 0.000 2.418 75 Q HA 0.227 4.568 4.340 0.001 0.000 0.282 75 Q C -1.649 174.347 176.000 -0.007 0.000 1.044 75 Q CA -0.495 55.306 55.803 -0.003 0.000 0.813 75 Q CB 2.257 30.997 28.738 0.004 0.000 1.428 75 Q HN 0.108 nan 8.270 nan 0.000 0.402 76 E N 1.874 122.070 120.200 -0.007 0.000 2.110 76 E HA 0.017 4.368 4.350 0.001 0.000 0.300 76 E C -0.058 176.540 176.600 -0.004 0.000 1.278 76 E CA 0.096 56.490 56.400 -0.009 0.000 1.365 76 E CB 0.269 29.962 29.700 -0.011 0.000 1.283 76 E HN 0.562 nan 8.360 nan 0.000 0.490 77 E N 1.194 121.395 120.200 0.001 0.000 2.048 77 E HA -0.122 4.229 4.350 0.001 0.000 0.202 77 E C 0.946 177.547 176.600 0.001 0.000 1.021 77 E CA 0.873 57.275 56.400 0.004 0.000 0.825 77 E CB -0.109 29.597 29.700 0.010 0.000 0.756 77 E HN 0.354 nan 8.360 nan 0.000 0.454 78 G N -2.386 106.415 108.800 0.002 0.000 2.348 78 G HA2 0.376 4.337 3.960 0.001 0.000 0.606 78 G HA3 0.376 4.337 3.960 0.001 0.000 0.606 78 G C 0.371 175.274 174.900 0.004 0.000 1.466 78 G CA -0.309 44.791 45.100 0.000 0.000 0.950 78 G HN 1.037 nan 8.290 nan 0.000 0.657 79 G N -0.557 108.246 108.800 0.005 0.000 2.159 79 G HA2 0.090 4.051 3.960 0.001 0.000 0.227 79 G HA3 0.090 4.051 3.960 0.001 0.000 0.227 79 G C 0.254 175.167 174.900 0.022 0.000 0.986 79 G CA 1.420 46.527 45.100 0.011 0.000 0.651 79 G HN 1.832 nan 8.290 nan 0.000 0.523 80 E N 0.145 120.356 120.200 0.018 0.000 2.187 80 E HA 0.749 5.100 4.350 0.001 0.000 0.268 80 E C -0.392 176.222 176.600 0.023 0.000 0.896 80 E CA -0.355 56.061 56.400 0.026 0.000 0.766 80 E CB 1.888 31.595 29.700 0.011 0.000 1.142 80 E HN 1.026 nan 8.360 nan 0.000 0.408 81 A N 3.580 126.433 122.820 0.055 0.000 2.393 81 A HA 0.524 4.845 4.320 0.001 0.000 0.306 81 A C -1.065 176.555 177.584 0.060 0.000 1.050 81 A CA -0.735 51.314 52.037 0.021 0.000 0.724 81 A CB 1.833 20.853 19.000 0.033 0.000 1.248 81 A HN 0.406 nan 8.150 nan 0.000 0.424 82 V N 3.973 123.852 119.914 -0.058 0.000 2.394 82 V HA 0.354 4.475 4.120 0.001 0.000 0.282 82 V C -0.299 175.714 176.094 -0.134 0.000 1.031 82 V CA -0.329 61.966 62.300 -0.009 0.000 0.881 82 V CB 0.889 32.701 31.823 -0.018 0.000 0.982 82 V HN 0.873 nan 8.190 nan 0.000 0.451 83 H N 3.066 122.139 119.070 0.005 0.000 2.489 83 H HA 0.436 4.992 4.556 0.001 0.000 0.343 83 H C -0.605 174.721 175.328 -0.003 0.000 1.086 83 H CA -0.801 55.245 56.048 -0.004 0.000 1.198 83 H CB 2.186 31.945 29.762 -0.005 0.000 1.490 83 H HN 0.680 nan 8.280 nan 0.000 0.504 84 E N 1.315 121.554 120.200 0.066 0.000 2.373 84 E HA 0.231 4.581 4.350 0.001 0.000 0.263 84 E C -0.360 176.245 176.600 0.008 0.000 1.073 84 E CA -0.578 55.825 56.400 0.005 0.000 0.894 84 E CB 1.058 30.745 29.700 -0.021 0.000 1.008 84 E HN 0.173 nan 8.360 nan 0.000 0.420 85 V N 2.261 122.132 119.914 -0.072 0.000 2.407 85 V HA 0.043 4.164 4.120 0.001 0.000 0.278 85 V C 1.121 177.169 176.094 -0.077 0.000 1.037 85 V CA -0.113 62.141 62.300 -0.076 0.000 0.900 85 V CB 1.285 33.003 31.823 -0.175 0.000 0.983 85 V HN 0.854 nan 8.190 nan 0.000 0.459 86 E N 4.144 124.316 120.200 -0.045 0.000 2.190 86 E HA 0.087 4.437 4.350 0.001 0.000 0.191 86 E C -0.195 176.373 176.600 -0.054 0.000 0.978 86 E CA 0.705 57.074 56.400 -0.052 0.000 0.839 86 E CB 0.809 30.476 29.700 -0.055 0.000 0.787 86 E HN 0.462 nan 8.360 nan 0.000 0.473 87 V N 1.823 121.712 119.914 -0.042 0.000 2.697 87 V HA 0.167 4.287 4.120 0.001 0.000 0.300 87 V C -0.841 175.268 176.094 0.024 0.000 1.115 87 V CA -0.859 61.430 62.300 -0.017 0.000 0.912 87 V CB 1.852 33.665 31.823 -0.017 0.000 1.024 87 V HN 0.162 nan 8.190 nan 0.000 0.431 88 V N 5.875 125.808 119.914 0.032 0.000 2.383 88 V HA 0.696 4.817 4.120 0.001 0.000 0.275 88 V C -0.408 175.742 176.094 0.093 0.000 1.036 88 V CA -0.046 62.306 62.300 0.086 0.000 0.889 88 V CB 1.288 33.171 31.823 0.100 0.000 0.985 88 V HN 0.690 nan 8.190 nan 0.000 0.459 89 I N 6.426 127.076 120.570 0.133 0.000 2.371 89 I HA 0.460 4.631 4.170 0.001 0.000 0.282 89 I C 0.222 176.497 176.117 0.264 0.000 1.031 89 I CA -0.217 61.167 61.300 0.139 0.000 1.180 89 I CB 0.999 39.032 38.000 0.055 0.000 1.336 89 I HN 0.670 nan 8.210 nan 0.000 0.467 90 K N 4.864 125.402 120.400 0.231 0.000 2.130 90 K HA 0.258 4.578 4.320 0.001 0.000 0.268 90 K C -0.143 176.672 176.600 0.359 0.000 0.983 90 K CA -0.721 55.713 56.287 0.246 0.000 0.893 90 K CB 0.897 33.476 32.500 0.133 0.000 1.066 90 K HN 0.466 nan 8.250 nan 0.000 0.450 91 H N 4.587 123.766 119.070 0.182 0.000 3.046 91 H HA -0.056 4.500 4.556 0.001 0.000 0.303 91 H C 1.037 176.448 175.328 0.138 0.000 1.002 91 H CA 0.751 56.843 56.048 0.074 0.000 1.460 91 H CB 0.653 30.174 29.762 -0.402 0.000 1.493 91 H HN 0.754 nan 8.280 nan 0.000 0.559 92 N N 5.042 123.893 118.700 0.250 0.000 2.348 92 N HA -0.160 4.581 4.740 0.001 0.000 0.185 92 N C 0.490 176.093 175.510 0.155 0.000 1.019 92 N CA 0.780 53.946 53.050 0.194 0.000 0.880 92 N CB 0.133 38.691 38.487 0.117 0.000 0.965 92 N HN 0.507 nan 8.380 nan 0.000 0.437 93 R N -0.178 120.404 120.500 0.137 0.000 2.388 93 R HA 0.100 4.440 4.340 0.001 0.000 0.247 93 R C -0.145 176.153 176.300 -0.003 0.000 0.931 93 R CA -0.540 55.417 56.100 -0.238 0.000 1.082 93 R CB -0.550 29.060 30.300 -1.150 0.000 1.135 93 R HN 0.160 nan 8.270 nan 0.000 0.525 94 F N 2.631 122.632 119.950 0.086 0.000 2.578 94 F HA 0.001 4.528 4.527 0.001 0.000 0.381 94 F C -0.146 175.726 175.800 0.120 0.000 1.069 94 F CA 0.285 58.375 58.000 0.151 0.000 1.231 94 F CB 0.647 39.725 39.000 0.129 0.000 1.086 94 F HN -0.212 nan 8.300 nan 0.000 0.564 95 T N 7.901 122.090 114.554 -0.607 0.000 2.788 95 T HA 0.199 4.549 4.350 0.001 0.000 0.296 95 T C 1.163 175.333 174.700 -0.883 0.000 1.009 95 T CA -0.741 61.024 62.100 -0.558 0.000 0.949 95 T CB 1.227 69.981 68.868 -0.189 0.000 0.946 95 T HN 0.631 nan 8.240 nan 0.000 0.453 96 K N 1.758 121.659 120.400 -0.832 0.000 2.113 96 K HA -0.227 4.094 4.320 0.001 0.000 0.208 96 K C 2.061 178.512 176.600 -0.248 0.000 1.047 96 K CA 1.459 57.425 56.287 -0.535 0.000 0.928 96 K CB 0.092 32.385 32.500 -0.345 0.000 0.716 96 K HN 0.493 nan 8.250 nan 0.000 0.446 97 E N 0.568 120.607 120.200 -0.269 0.000 2.047 97 E HA -0.141 4.210 4.350 0.001 0.000 0.191 97 E C 1.778 178.161 176.600 -0.362 0.000 0.987 97 E CA 2.181 58.417 56.400 -0.274 0.000 0.799 97 E CB -0.065 29.510 29.700 -0.207 0.000 0.752 97 E HN 0.389 nan 8.360 nan 0.000 0.449 98 T N -3.716 110.673 114.554 -0.276 0.000 3.014 98 T HA 0.020 4.370 4.350 0.001 0.000 0.250 98 T C 0.089 174.697 174.700 -0.153 0.000 1.060 98 T CA 0.264 62.197 62.100 -0.277 0.000 1.040 98 T CB -0.130 68.657 68.868 -0.134 0.000 0.971 98 T HN 0.167 nan 8.240 nan 0.000 0.497 99 Y N 0.846 120.970 120.300 -0.294 0.000 4.490 99 Y HA -0.126 4.424 4.550 0.001 0.000 0.233 99 Y C 0.227 176.200 175.900 0.123 0.000 1.101 99 Y CA -0.210 57.879 58.100 -0.018 0.000 2.010 99 Y CB -2.512 35.946 38.460 -0.002 0.000 1.622 99 Y HN 0.390 nan 8.280 nan 0.000 0.675 100 D N -0.110 120.368 120.400 0.129 0.000 2.382 100 D HA 0.315 4.956 4.640 0.001 0.000 0.245 100 D C 0.509 176.922 176.300 0.187 0.000 1.120 100 D CA 0.485 54.512 54.000 0.045 0.000 0.890 100 D CB 0.057 40.856 40.800 -0.002 0.000 1.201 100 D HN 0.062 nan 8.370 nan 0.000 0.433 101 F N 0.469 120.475 119.950 0.093 0.000 3.040 101 F HA -0.227 4.300 4.527 0.001 0.000 0.298 101 F C 0.412 176.196 175.800 -0.027 0.000 0.948 101 F CA 0.125 58.041 58.000 -0.140 0.000 1.022 101 F CB -1.453 37.380 39.000 -0.279 0.000 1.023 101 F HN 0.309 nan 8.300 nan 0.000 0.742 102 D N 2.127 122.592 120.400 0.108 0.000 2.558 102 D HA 0.537 5.177 4.640 0.001 0.000 0.221 102 D C -0.090 176.081 176.300 -0.215 0.000 1.143 102 D CA 0.270 54.277 54.000 0.012 0.000 1.010 102 D CB 0.099 40.999 40.800 0.167 0.000 1.068 102 D HN 0.448 nan 8.370 nan 0.000 0.511 103 I N 0.818 121.180 120.570 -0.347 0.000 2.775 103 I HA 0.672 4.842 4.170 0.001 0.000 0.295 103 I C -2.000 173.972 176.117 -0.242 0.000 1.287 103 I CA -0.514 60.558 61.300 -0.380 0.000 1.029 103 I CB 1.723 39.248 38.000 -0.792 0.000 1.282 103 I HN 0.235 nan 8.210 nan 0.000 0.426 104 A N 5.854 128.660 122.820 -0.023 0.000 2.589 104 A HA 0.757 5.078 4.320 0.001 0.000 0.296 104 A C -2.070 175.679 177.584 0.275 0.000 1.062 104 A CA -0.503 51.645 52.037 0.186 0.000 0.686 104 A CB 1.871 20.908 19.000 0.063 0.000 1.282 104 A HN 0.434 nan 8.150 nan 0.000 0.404 105 V N 2.391 122.517 119.914 0.352 0.000 2.448 105 V HA 0.507 4.628 4.120 0.001 0.000 0.295 105 V C -0.585 175.668 176.094 0.264 0.000 1.025 105 V CA -0.317 62.151 62.300 0.281 0.000 0.859 105 V CB 1.375 33.310 31.823 0.186 0.000 0.988 105 V HN 0.715 nan 8.190 nan 0.000 0.431 106 L N 5.275 126.663 121.223 0.275 0.000 2.296 106 L HA 0.620 4.960 4.340 0.001 0.000 0.286 106 L C 0.255 177.230 176.870 0.174 0.000 1.023 106 L CA -0.435 54.535 54.840 0.218 0.000 0.812 106 L CB 1.315 43.499 42.059 0.210 0.000 1.223 106 L HN 0.487 nan 8.230 nan 0.000 0.421 107 R N 2.931 123.466 120.500 0.059 0.000 2.221 107 R HA 0.410 4.751 4.340 0.001 0.000 0.327 107 R C -0.894 175.356 176.300 -0.084 0.000 1.033 107 R CA -0.929 55.056 56.100 -0.192 0.000 0.887 107 R CB 0.859 31.028 30.300 -0.219 0.000 1.057 107 R HN 0.378 nan 8.270 nan 0.000 0.455 108 L N 4.434 125.646 121.223 -0.019 0.000 2.417 108 L HA 0.120 4.461 4.340 0.001 0.000 0.268 108 L C 1.544 178.512 176.870 0.164 0.000 1.158 108 L CA 0.528 55.426 54.840 0.096 0.000 0.819 108 L CB 0.882 42.997 42.059 0.093 0.000 1.112 108 L HN 0.612 nan 8.230 nan 0.000 0.458 109 K N 0.518 120.988 120.400 0.118 0.000 2.103 109 K HA -0.022 4.299 4.320 0.001 0.000 0.204 109 K C 0.314 177.040 176.600 0.210 0.000 1.052 109 K CA 0.917 57.263 56.287 0.099 0.000 0.945 109 K CB 0.070 32.596 32.500 0.043 0.000 0.722 109 K HN 0.547 nan 8.250 nan 0.000 0.443 110 T N 2.157 116.842 114.554 0.218 0.000 2.829 110 T HA 0.273 4.624 4.350 0.001 0.000 0.280 110 T C -2.790 171.921 174.700 0.017 0.000 0.999 110 T CA -2.259 59.944 62.100 0.172 0.000 0.983 110 T CB 1.816 70.733 68.868 0.082 0.000 0.968 110 T HN -0.118 nan 8.240 nan 0.000 0.446 111 P HA 0.236 nan 4.420 nan 0.000 0.268 111 P C -0.410 176.616 177.300 -0.458 0.000 1.205 111 P CA -0.175 62.361 63.100 -0.940 0.000 0.771 111 P CB 0.414 31.514 31.700 -0.999 0.000 0.858 112 I N 1.965 122.179 120.570 -0.595 0.000 2.638 112 I HA 0.142 4.313 4.170 0.001 0.000 0.286 112 I C 0.979 176.784 176.117 -0.518 0.000 1.088 112 I CA 0.204 61.226 61.300 -0.463 0.000 1.397 112 I CB 0.614 38.345 38.000 -0.448 0.000 1.414 112 I HN 0.340 nan 8.210 nan 0.000 0.566 113 T N 2.554 116.941 114.554 -0.278 0.000 2.874 113 T HA 0.424 4.775 4.350 0.001 0.000 0.321 113 T C -0.347 174.285 174.700 -0.114 0.000 1.075 113 T CA -0.678 61.266 62.100 -0.259 0.000 0.966 113 T CB -0.184 68.617 68.868 -0.111 0.000 1.001 113 T HN 0.073 nan 8.240 nan 0.000 0.476 114 F N 4.724 124.658 119.950 -0.028 0.000 2.557 114 F HA 0.299 4.827 4.527 0.001 0.000 0.384 114 F C 1.469 177.260 175.800 -0.014 0.000 1.057 114 F CA -0.767 57.222 58.000 -0.017 0.000 1.169 114 F CB -0.094 38.902 39.000 -0.007 0.000 1.070 114 F HN 0.639 nan 8.300 nan 0.000 0.554 115 R N 2.573 123.176 120.500 0.173 0.000 3.121 115 R HA 0.730 5.070 4.340 0.001 0.000 0.242 115 R C -0.680 175.644 176.300 0.041 0.000 1.402 115 R CA -1.334 54.814 56.100 0.080 0.000 1.042 115 R CB 0.796 31.127 30.300 0.051 0.000 1.410 115 R HN 0.436 nan 8.270 nan 0.000 0.494 116 M N 1.896 121.501 119.600 0.009 0.000 2.249 116 M HA 0.070 4.551 4.480 0.001 0.000 0.340 116 M C -0.142 176.132 176.300 -0.043 0.000 1.166 116 M CA 1.041 56.325 55.300 -0.027 0.000 1.115 116 M CB -0.080 32.504 32.600 -0.027 0.000 1.606 116 M HN 0.765 nan 8.290 nan 0.000 0.448 117 N N 1.620 120.262 118.700 -0.098 0.000 2.863 117 N HA -0.144 4.597 4.740 0.001 0.000 0.245 117 N C -1.458 173.985 175.510 -0.111 0.000 1.001 117 N CA 1.126 54.097 53.050 -0.131 0.000 0.901 117 N CB -1.039 37.399 38.487 -0.082 0.000 1.124 117 N HN 0.475 nan 8.380 nan 0.000 0.582 118 V N -0.146 119.731 119.914 -0.062 0.000 2.439 118 V HA 0.856 4.977 4.120 0.001 0.000 0.277 118 V C -0.001 176.097 176.094 0.006 0.000 1.008 118 V CA -0.059 62.251 62.300 0.016 0.000 0.846 118 V CB 1.452 33.344 31.823 0.114 0.000 1.031 118 V HN 0.365 nan 8.190 nan 0.000 0.441 119 A N 6.785 129.519 122.820 -0.144 0.000 2.599 119 A HA 1.073 5.393 4.320 0.001 0.000 0.290 119 A C -3.300 174.146 177.584 -0.230 0.000 1.101 119 A CA -1.343 50.453 52.037 -0.401 0.000 0.674 119 A CB 2.542 21.397 19.000 -0.242 0.000 1.277 119 A HN 0.468 nan 8.150 nan 0.000 0.419 120 P HA 0.651 nan 4.420 nan 0.000 0.285 120 P C -0.699 176.675 177.300 0.124 0.000 1.285 120 P CA -0.385 62.699 63.100 -0.026 0.000 0.854 120 P CB 1.818 33.427 31.700 -0.151 0.000 1.180 121 A N 0.371 123.179 122.820 -0.019 0.000 2.325 121 A HA 0.547 4.868 4.320 0.001 0.000 0.333 121 A C -0.033 177.414 177.584 -0.229 0.000 1.155 121 A CA -0.454 51.347 52.037 -0.394 0.000 0.814 121 A CB 0.116 18.760 19.000 -0.595 0.000 1.206 121 A HN 0.603 nan 8.150 nan 0.000 0.482 122 C N 1.334 120.435 119.300 -0.332 0.000 2.604 122 C HA 0.481 4.942 4.460 0.001 0.000 0.396 122 C C 0.865 175.895 174.990 0.065 0.000 1.282 122 C CA -0.231 58.687 59.018 -0.167 0.000 2.292 122 C CB -0.678 26.823 27.740 -0.397 0.000 2.633 122 C HN 0.762 nan 8.230 nan 0.000 0.620 123 L N 0.949 122.268 121.223 0.160 0.000 2.397 123 L HA 0.486 4.827 4.340 0.001 0.000 0.266 123 L C 0.241 177.290 176.870 0.300 0.000 1.040 123 L CA -0.417 54.551 54.840 0.212 0.000 0.800 123 L CB 0.735 42.882 42.059 0.147 0.000 1.324 123 L HN 0.660 nan 8.230 nan 0.000 0.469 124 E N -0.307 119.946 120.200 0.087 0.000 2.183 124 E HA 0.278 4.628 4.350 0.001 0.000 0.271 124 E C 0.105 176.758 176.600 0.088 0.000 0.919 124 E CA -0.506 55.934 56.400 0.066 0.000 0.781 124 E CB 2.149 31.861 29.700 0.019 0.000 1.140 124 E HN 0.352 nan 8.360 nan 0.000 0.402 125 R N 1.893 122.425 120.500 0.053 0.000 2.196 125 R HA -0.240 4.100 4.340 0.001 0.000 0.227 125 R C 1.138 177.435 176.300 -0.005 0.000 1.108 125 R CA 2.427 58.540 56.100 0.022 0.000 0.884 125 R CB -0.158 30.150 30.300 0.013 0.000 0.839 125 R HN 0.616 nan 8.270 nan 0.000 0.431 126 D N -0.706 119.695 120.400 0.001 0.000 2.127 126 D HA -0.252 4.389 4.640 0.001 0.000 0.190 126 D C 1.488 177.765 176.300 -0.038 0.000 1.000 126 D CA 1.482 55.468 54.000 -0.023 0.000 0.839 126 D CB -0.711 40.088 40.800 -0.002 0.000 0.955 126 D HN 0.423 nan 8.370 nan 0.000 0.446 127 W N 1.863 123.057 121.300 -0.177 0.000 2.335 127 W HA -0.203 4.458 4.660 0.001 0.000 0.311 127 W C 2.505 178.845 176.519 -0.299 0.000 1.213 127 W CA 2.670 59.868 57.345 -0.245 0.000 1.274 127 W CB -0.444 28.857 29.460 -0.265 0.000 1.148 127 W HN 0.013 nan 8.180 nan 0.000 0.498 128 A N 0.139 122.867 122.820 -0.153 0.000 1.865 128 A HA -0.273 4.048 4.320 0.001 0.000 0.217 128 A C 1.856 179.194 177.584 -0.409 0.000 1.191 128 A CA 2.091 53.925 52.037 -0.338 0.000 0.623 128 A CB -1.102 17.835 19.000 -0.104 0.000 0.826 128 A HN 0.470 nan 8.150 nan 0.000 0.444 129 E N 0.178 120.208 120.200 -0.284 0.000 2.085 129 E HA -0.135 4.215 4.350 0.001 0.000 0.194 129 E C 1.601 177.992 176.600 -0.347 0.000 0.994 129 E CA 1.367 57.595 56.400 -0.286 0.000 0.801 129 E CB -0.142 29.441 29.700 -0.195 0.000 0.743 129 E HN 0.728 nan 8.360 nan 0.000 0.453 130 S N 0.064 115.541 115.700 -0.372 0.000 2.768 130 S HA 0.078 4.549 4.470 0.001 0.000 0.246 130 S C 0.995 175.287 174.600 -0.514 0.000 1.006 130 S CA -0.148 57.824 58.200 -0.380 0.000 1.075 130 S CB 0.187 63.206 63.200 -0.302 0.000 0.786 130 S HN 0.151 nan 8.310 nan 0.000 0.468 131 M N 0.480 119.734 119.600 -0.576 0.000 2.792 131 M HA -0.241 4.240 4.480 0.001 0.000 0.144 131 M C 1.444 177.218 176.300 -0.878 0.000 0.701 131 M CA 2.344 57.132 55.300 -0.853 0.000 0.545 131 M CB -3.189 29.035 32.600 -0.626 0.000 2.012 131 M HN 0.810 nan 8.290 nan 0.000 0.267 132 T N -2.926 111.286 114.554 -0.569 0.000 3.107 132 T HA 0.180 4.530 4.350 0.001 0.000 0.249 132 T C 0.790 175.314 174.700 -0.294 0.000 1.096 132 T CA 0.150 62.006 62.100 -0.406 0.000 1.012 132 T CB 0.353 69.030 68.868 -0.318 0.000 0.977 132 T HN 0.562 nan 8.240 nan 0.000 0.527 133 Q N 1.070 120.707 119.800 -0.271 0.000 2.417 133 Q HA 0.265 4.605 4.340 0.001 0.000 0.241 133 Q C 1.367 177.410 176.000 0.071 0.000 1.008 133 Q CA -0.352 55.412 55.803 -0.064 0.000 0.901 133 Q CB 1.146 29.896 28.738 0.020 0.000 1.259 133 Q HN 0.303 nan 8.270 nan 0.000 0.489 134 K N 0.350 120.800 120.400 0.084 0.000 2.057 134 K HA -0.111 4.210 4.320 0.001 0.000 0.207 134 K C 0.644 177.354 176.600 0.184 0.000 1.049 134 K CA 1.599 57.954 56.287 0.113 0.000 0.931 134 K CB 0.189 32.723 32.500 0.056 0.000 0.714 134 K HN 0.700 nan 8.250 nan 0.000 0.440 135 T N -3.274 111.371 114.554 0.151 0.000 2.865 135 T HA 0.725 5.075 4.350 0.001 0.000 0.294 135 T C -0.080 174.587 174.700 -0.055 0.000 1.119 135 T CA -0.621 61.496 62.100 0.029 0.000 1.007 135 T CB 2.007 70.877 68.868 0.004 0.000 1.225 135 T HN 0.186 nan 8.240 nan 0.000 0.515 136 G N -0.136 108.509 108.800 -0.259 0.000 2.949 136 G HA2 0.739 4.700 3.960 0.001 0.000 0.285 136 G HA3 0.739 4.700 3.960 0.001 0.000 0.285 136 G C -1.505 173.198 174.900 -0.329 0.000 1.395 136 G CA -1.112 43.754 45.100 -0.391 0.000 0.901 136 G HN 0.923 nan 8.290 nan 0.000 0.519 137 I N 0.382 120.710 120.570 -0.402 0.000 2.498 137 I HA 0.468 4.638 4.170 0.001 0.000 0.290 137 I C -0.763 175.248 176.117 -0.178 0.000 1.032 137 I CA -1.019 60.178 61.300 -0.171 0.000 1.073 137 I CB 1.893 39.902 38.000 0.014 0.000 1.251 137 I HN 0.299 nan 8.210 nan 0.000 0.426 138 V N 5.709 125.611 119.914 -0.020 0.000 2.715 138 V HA 0.791 4.912 4.120 0.001 0.000 0.310 138 V C -0.256 175.886 176.094 0.080 0.000 1.054 138 V CA 0.002 62.367 62.300 0.108 0.000 0.928 138 V CB 2.249 34.237 31.823 0.275 0.000 1.007 138 V HN 0.951 nan 8.190 nan 0.000 0.437 139 S N 3.452 119.204 115.700 0.086 0.000 2.618 139 S HA 1.039 5.510 4.470 0.001 0.000 0.277 139 S C -0.382 174.215 174.600 -0.005 0.000 1.138 139 S CA -0.194 58.011 58.200 0.009 0.000 0.844 139 S CB 1.781 64.968 63.200 -0.022 0.000 1.127 139 S HN 2.044 nan 8.310 nan 0.000 0.474 140 G N -0.472 108.261 108.800 -0.112 0.000 2.328 140 G HA2 0.436 4.396 3.960 0.001 0.000 0.299 140 G HA3 0.436 4.396 3.960 0.001 0.000 0.299 140 G C -1.337 173.437 174.900 -0.210 0.000 1.435 140 G CA -0.873 44.172 45.100 -0.092 0.000 0.865 140 G HN 0.554 nan 8.290 nan 0.000 0.601 141 F N 1.573 121.530 119.950 0.011 0.000 2.668 141 F HA 0.417 4.944 4.527 0.001 0.000 0.297 141 F C 1.735 177.548 175.800 0.022 0.000 1.124 141 F CA 0.259 58.266 58.000 0.012 0.000 1.353 141 F CB 0.755 39.758 39.000 0.004 0.000 0.992 141 F HN 0.663 nan 8.300 nan 0.000 0.524 142 G N 0.156 109.045 108.800 0.149 0.000 2.553 142 G HA2 0.267 4.228 3.960 0.001 0.000 0.278 142 G HA3 0.267 4.228 3.960 0.001 0.000 0.278 142 G C -0.136 174.823 174.900 0.098 0.000 1.349 142 G CA -0.747 44.423 45.100 0.117 0.000 1.037 142 G HN 0.133 nan 8.290 nan 0.000 0.508 143 R N -1.141 119.411 120.500 0.087 0.000 2.640 143 R HA 0.166 4.507 4.340 0.001 0.000 0.270 143 R C 1.510 177.856 176.300 0.078 0.000 1.024 143 R CA 0.917 57.067 56.100 0.083 0.000 1.085 143 R CB 0.413 30.757 30.300 0.073 0.000 0.963 143 R HN 0.600 nan 8.270 nan 0.000 0.426 144 T N -1.173 113.438 114.554 0.094 0.000 3.107 144 T HA 0.099 4.450 4.350 0.001 0.000 0.249 144 T C -0.039 174.756 174.700 0.158 0.000 1.096 144 T CA -0.009 62.149 62.100 0.097 0.000 1.012 144 T CB -0.262 68.656 68.868 0.082 0.000 0.977 144 T HN 0.712 nan 8.240 nan 0.000 0.527 145 H N -0.901 118.187 119.070 0.030 0.000 3.094 145 H HA 0.289 4.846 4.556 0.002 0.000 0.335 145 H C 0.550 175.895 175.328 0.028 0.000 1.254 145 H CA -0.583 55.480 56.048 0.025 0.000 1.240 145 H CB 1.160 30.935 29.762 0.022 0.000 1.936 145 H HN -0.071 nan 8.280 nan 0.000 0.536 146 E N 1.393 121.303 120.200 -0.484 0.000 2.187 146 E HA -0.190 4.160 4.350 0.001 0.000 0.199 146 E C -0.289 176.283 176.600 -0.046 0.000 1.004 146 E CA 1.534 57.788 56.400 -0.244 0.000 0.813 146 E CB 0.278 29.792 29.700 -0.311 0.000 0.736 146 E HN 0.449 nan 8.360 nan 0.000 0.468 150 R N -0.073 120.477 120.500 0.084 0.000 2.532 150 R HA 0.438 4.778 4.340 0.001 0.000 0.272 150 R C 0.012 176.361 176.300 0.083 0.000 1.032 150 R CA -0.483 55.661 56.100 0.074 0.000 1.089 150 R CB 0.861 31.196 30.300 0.059 0.000 1.098 150 R HN 0.531 nan 8.270 nan 0.000 0.526 151 Q N 0.990 120.841 119.800 0.085 0.000 2.313 151 Q HA 0.038 4.379 4.340 0.001 0.000 0.266 151 Q C -0.368 175.700 176.000 0.113 0.000 0.989 151 Q CA 0.233 56.097 55.803 0.102 0.000 0.890 151 Q CB 1.490 30.291 28.738 0.105 0.000 1.200 151 Q HN 0.477 nan 8.270 nan 0.000 0.396 152 S N 0.941 116.719 115.700 0.131 0.000 2.563 152 S HA -0.027 4.444 4.470 0.001 0.000 0.284 152 S C 1.184 175.915 174.600 0.220 0.000 1.331 152 S CA 0.295 58.581 58.200 0.143 0.000 1.047 152 S CB 0.530 63.795 63.200 0.110 0.000 0.859 152 S HN 0.761 nan 8.310 nan 0.000 0.514 153 T N 2.828 117.492 114.554 0.183 0.000 3.010 153 T HA 0.247 4.597 4.350 0.001 0.000 0.252 153 T C 0.889 175.775 174.700 0.310 0.000 1.047 153 T CA 0.098 62.309 62.100 0.185 0.000 1.140 153 T CB 0.016 68.944 68.868 0.100 0.000 0.885 153 T HN 0.477 nan 8.240 nan 0.000 0.464 154 R N 0.501 121.142 120.500 0.235 0.000 2.536 154 R HA 0.578 4.919 4.340 0.001 0.000 0.279 154 R C -0.950 175.340 176.300 -0.016 0.000 1.001 154 R CA -0.953 55.261 56.100 0.190 0.000 1.027 154 R CB 0.724 31.064 30.300 0.067 0.000 1.096 154 R HN 0.173 nan 8.270 nan 0.000 0.502 155 L N 3.257 124.309 121.223 -0.285 0.000 2.410 155 L HA 0.201 4.542 4.340 0.001 0.000 0.273 155 L C -0.768 175.856 176.870 -0.410 0.000 1.144 155 L CA 0.770 55.094 54.840 -0.859 0.000 0.863 155 L CB 0.272 41.887 42.059 -0.740 0.000 1.140 155 L HN 0.445 nan 8.230 nan 0.000 0.463 156 K N 6.183 126.360 120.400 -0.371 0.000 2.221 156 K HA 0.678 4.999 4.320 0.001 0.000 0.243 156 K C -0.668 175.844 176.600 -0.146 0.000 0.968 156 K CA -0.765 55.412 56.287 -0.184 0.000 0.846 156 K CB 2.196 34.631 32.500 -0.108 0.000 1.141 156 K HN 0.754 nan 8.250 nan 0.000 0.434 157 M N 0.118 119.668 119.600 -0.084 0.000 2.691 157 M HA 0.654 5.135 4.480 0.001 0.000 0.293 157 M C -1.328 174.964 176.300 -0.013 0.000 1.259 157 M CA -1.037 54.235 55.300 -0.047 0.000 0.827 157 M CB 2.256 34.826 32.600 -0.051 0.000 1.753 157 M HN 0.428 nan 8.290 nan 0.000 0.465 158 L N 1.474 122.702 121.223 0.009 0.000 2.641 158 L HA 0.427 4.767 4.340 0.001 0.000 0.261 158 L C -1.630 175.252 176.870 0.020 0.000 0.926 158 L CA -0.133 54.719 54.840 0.022 0.000 0.917 158 L CB 2.400 44.483 42.059 0.040 0.000 1.361 158 L HN 1.101 nan 8.230 nan 0.000 0.417 159 E N 4.198 124.408 120.200 0.016 0.000 2.129 159 E HA 0.422 4.772 4.350 0.001 0.000 0.283 159 E C -0.966 175.638 176.600 0.007 0.000 1.080 159 E CA -0.519 55.883 56.400 0.003 0.000 0.867 159 E CB 1.008 30.716 29.700 0.014 0.000 1.056 159 E HN 0.412 nan 8.360 nan 0.000 0.404 160 V N 2.824 122.728 119.914 -0.017 0.000 2.417 160 V HA 0.559 4.680 4.120 0.001 0.000 0.291 160 V C -2.531 173.533 176.094 -0.050 0.000 1.024 160 V CA -2.897 59.404 62.300 0.003 0.000 0.861 160 V CB 1.062 32.916 31.823 0.050 0.000 0.985 160 V HN 0.590 nan 8.190 nan 0.000 0.436 161 P HA 0.257 nan 4.420 nan 0.000 0.271 161 P C -0.809 176.496 177.300 0.008 0.000 1.216 161 P CA 0.116 63.223 63.100 0.012 0.000 0.771 161 P CB 0.102 31.828 31.700 0.043 0.000 0.864 162 Y N 1.154 121.469 120.300 0.025 0.000 2.578 162 Y HA 0.162 4.713 4.550 0.001 0.000 0.339 162 Y C 0.959 176.828 175.900 -0.051 0.000 1.231 162 Y CA 0.586 58.698 58.100 0.020 0.000 1.461 162 Y CB 0.374 38.808 38.460 -0.042 0.000 1.323 162 Y HN 0.082 nan 8.280 nan 0.000 0.590 163 V N 4.228 124.187 119.914 0.076 0.000 2.448 163 V HA 0.107 4.228 4.120 0.001 0.000 0.295 163 V C -0.333 175.719 176.094 -0.070 0.000 1.025 163 V CA -1.340 60.873 62.300 -0.144 0.000 0.859 163 V CB 1.562 33.047 31.823 -0.563 0.000 0.988 163 V HN 0.818 nan 8.190 nan 0.000 0.431 164 D N 5.080 125.438 120.400 -0.071 0.000 2.533 164 D HA -0.091 4.550 4.640 0.001 0.000 0.236 164 D C 1.276 177.556 176.300 -0.033 0.000 1.137 164 D CA -0.166 53.807 54.000 -0.045 0.000 0.867 164 D CB 0.992 41.767 40.800 -0.042 0.000 1.170 164 D HN 0.653 nan 8.370 nan 0.000 0.474 165 R N 3.791 124.286 120.500 -0.009 0.000 2.153 165 R HA -0.279 4.062 4.340 0.001 0.000 0.252 165 R C 1.289 177.596 176.300 0.013 0.000 1.158 165 R CA 1.889 57.996 56.100 0.012 0.000 0.975 165 R CB -0.177 30.129 30.300 0.010 0.000 0.871 165 R HN 0.461 nan 8.270 nan 0.000 0.450 166 N N -0.043 118.660 118.700 0.004 0.000 2.080 166 N HA -0.078 4.663 4.740 0.001 0.000 0.189 166 N C 1.769 177.296 175.510 0.027 0.000 1.036 166 N CA 1.826 54.885 53.050 0.014 0.000 0.846 166 N CB -0.369 38.122 38.487 0.006 0.000 1.015 166 N HN 0.219 nan 8.380 nan 0.000 0.423 167 S N 0.264 115.976 115.700 0.021 0.000 2.383 167 S HA -0.141 4.330 4.470 0.001 0.000 0.229 167 S C 2.249 176.910 174.600 0.101 0.000 1.030 167 S CA 0.687 58.920 58.200 0.055 0.000 1.002 167 S CB -0.515 62.703 63.200 0.031 0.000 0.829 167 S HN 0.465 nan 8.310 nan 0.000 0.467 168 c N 2.174 120.800 118.600 0.044 0.000 2.429 168 c HA -0.054 4.517 4.570 0.001 0.000 0.277 168 c C 2.627 176.785 174.090 0.113 0.000 1.262 168 c CA 0.764 57.145 56.329 0.086 0.000 1.733 168 c CB -1.016 41.507 42.510 0.021 0.000 2.010 168 c HN 0.506 nan 8.230 nan 0.000 0.483 169 K N 0.005 120.453 120.400 0.079 0.000 2.057 169 K HA -0.113 4.208 4.320 0.001 0.000 0.207 169 K C 1.905 178.545 176.600 0.067 0.000 1.049 169 K CA 0.992 57.324 56.287 0.075 0.000 0.931 169 K CB -0.611 31.921 32.500 0.053 0.000 0.714 169 K HN 0.357 nan 8.250 nan 0.000 0.440 170 L N 1.619 122.880 121.223 0.064 0.000 2.042 170 L HA -0.156 4.185 4.340 0.001 0.000 0.210 170 L C 2.617 179.516 176.870 0.048 0.000 1.076 170 L CA 2.005 56.874 54.840 0.049 0.000 0.749 170 L CB -1.361 40.730 42.059 0.053 0.000 0.893 170 L HN 0.245 nan 8.230 nan 0.000 0.432 171 S N -2.587 113.165 115.700 0.087 0.000 2.489 171 S HA -0.013 4.457 4.470 0.001 0.000 0.228 171 S C 1.273 175.894 174.600 0.035 0.000 0.995 171 S CA 0.212 58.448 58.200 0.060 0.000 0.934 171 S CB -0.180 63.093 63.200 0.122 0.000 0.771 171 S HN 0.297 nan 8.310 nan 0.000 0.522 172 S N 0.896 116.639 115.700 0.071 0.000 2.489 172 S HA 0.442 4.912 4.470 0.001 0.000 0.277 172 S C 0.789 175.369 174.600 -0.033 0.000 1.230 172 S CA -0.584 57.668 58.200 0.085 0.000 1.053 172 S CB 0.979 64.308 63.200 0.216 0.000 0.955 172 S HN 0.389 nan 8.310 nan 0.000 0.488 173 S N 3.794 119.357 115.700 -0.228 0.000 2.522 173 S HA 0.223 4.693 4.470 0.001 0.000 0.227 173 S C -0.390 173.828 174.600 -0.636 0.000 0.986 173 S CA 0.577 58.471 58.200 -0.511 0.000 0.929 173 S CB -0.182 62.522 63.200 -0.827 0.000 0.769 173 S HN 0.641 nan 8.310 nan 0.000 0.529 174 F N -0.035 119.941 119.950 0.044 0.000 2.593 174 F HA 0.504 5.031 4.527 0.001 0.000 0.320 174 F C 0.079 175.917 175.800 0.064 0.000 1.060 174 F CA -1.837 56.146 58.000 -0.029 0.000 0.940 174 F CB 0.565 39.420 39.000 -0.241 0.000 1.268 174 F HN -0.164 nan 8.300 nan 0.000 0.475 175 I N 3.311 124.014 120.570 0.222 0.000 2.752 175 I HA 0.083 4.253 4.170 0.001 0.000 0.287 175 I C -0.658 175.598 176.117 0.233 0.000 1.188 175 I CA 0.279 61.675 61.300 0.160 0.000 1.427 175 I CB 0.203 38.252 38.000 0.083 0.000 1.365 175 I HN 0.320 nan 8.210 nan 0.000 0.585 176 I N 7.622 128.305 120.570 0.189 0.000 2.464 176 I HA 0.118 4.289 4.170 0.001 0.000 0.277 176 I C 0.546 176.730 176.117 0.112 0.000 1.040 176 I CA -0.378 61.038 61.300 0.194 0.000 1.153 176 I CB 1.031 39.126 38.000 0.158 0.000 1.274 176 I HN 0.607 nan 8.210 nan 0.000 0.469 177 T N 2.097 116.706 114.554 0.093 0.000 2.726 177 T HA 0.096 4.447 4.350 0.001 0.000 0.294 177 T C 0.971 175.679 174.700 0.014 0.000 1.013 177 T CA -0.148 61.969 62.100 0.028 0.000 0.996 177 T CB 1.373 70.222 68.868 -0.030 0.000 1.016 177 T HN 0.481 nan 8.240 nan 0.000 0.529 178 Q N 0.335 120.120 119.800 -0.023 0.000 2.437 178 Q HA -0.009 4.331 4.340 0.001 0.000 0.210 178 Q C 0.938 176.907 176.000 -0.051 0.000 0.972 178 Q CA 0.578 56.364 55.803 -0.029 0.000 0.903 178 Q CB -0.163 28.548 28.738 -0.045 0.000 0.967 178 Q HN 0.592 nan 8.270 nan 0.000 0.486 179 N N -0.138 118.505 118.700 -0.095 0.000 2.362 179 N HA 0.139 4.880 4.740 0.001 0.000 0.204 179 N C -0.037 175.522 175.510 0.082 0.000 1.166 179 N CA 0.346 53.350 53.050 -0.078 0.000 0.831 179 N CB 0.329 38.668 38.487 -0.247 0.000 1.008 179 N HN 0.240 nan 8.380 nan 0.000 0.472 180 M N -0.176 119.479 119.600 0.092 0.000 2.631 180 M HA 0.504 4.984 4.480 0.001 0.000 0.288 180 M C -1.319 175.092 176.300 0.186 0.000 1.260 180 M CA -1.026 54.339 55.300 0.108 0.000 0.842 180 M CB 2.773 35.422 32.600 0.083 0.000 1.743 180 M HN -0.026 nan 8.290 nan 0.000 0.461 181 F N -0.111 119.853 119.950 0.023 0.000 2.770 181 F HA 0.783 5.310 4.527 0.001 0.000 0.313 181 F C -1.781 174.034 175.800 0.025 0.000 1.154 181 F CA -1.559 56.449 58.000 0.014 0.000 0.923 181 F CB 0.604 39.618 39.000 0.025 0.000 1.301 181 F HN 0.914 nan 8.300 nan 0.000 0.449 182 c N 1.669 120.307 118.600 0.063 0.000 2.994 182 c HA 1.065 5.635 4.570 0.001 0.000 0.304 182 c C -0.573 173.560 174.090 0.072 0.000 1.273 182 c CA -0.010 56.269 56.329 -0.084 0.000 1.537 182 c CB 0.946 43.385 42.510 -0.117 0.000 2.001 182 c HN 1.896 nan 8.230 nan 0.000 0.471 183 A N 0.752 123.621 122.820 0.081 0.000 2.593 183 A HA 1.069 5.390 4.320 0.001 0.000 0.290 183 A C 0.112 177.786 177.584 0.151 0.000 1.126 183 A CA 0.343 52.414 52.037 0.056 0.000 0.695 183 A CB 1.053 20.022 19.000 -0.051 0.000 1.290 183 A HN 3.110 nan 8.150 nan 0.000 0.414 184 G N -0.815 108.065 108.800 0.134 0.000 2.225 184 G HA2 0.344 4.304 3.960 0.001 0.000 0.203 184 G HA3 0.344 4.304 3.960 0.001 0.000 0.203 184 G C 1.152 176.207 174.900 0.260 0.000 1.335 184 G CA 0.878 46.105 45.100 0.211 0.000 1.183 184 G HN 2.310 nan 8.290 nan 0.000 0.488 185 T N -0.003 114.528 114.554 -0.038 0.000 2.856 185 T HA -0.262 4.089 4.350 0.001 0.000 0.260 185 T C 1.204 175.899 174.700 -0.008 0.000 1.043 185 T CA 2.541 64.621 62.100 -0.033 0.000 1.155 185 T CB -0.556 68.301 68.868 -0.017 0.000 0.825 185 T HN 0.721 nan 8.240 nan 0.000 0.503 186 K N 1.443 121.851 120.400 0.014 0.000 2.524 186 K HA -0.026 4.295 4.320 0.001 0.000 0.279 186 K C 0.430 177.042 176.600 0.020 0.000 0.993 186 K CA 0.246 56.548 56.287 0.025 0.000 1.030 186 K CB 0.185 32.708 32.500 0.040 0.000 0.891 186 K HN 0.474 nan 8.250 nan 0.000 0.488 187 Q N 3.553 123.368 119.800 0.025 0.000 3.170 187 Q HA 0.039 4.380 4.340 0.001 0.000 0.346 187 Q C -0.942 175.080 176.000 0.036 0.000 1.333 187 Q CA 0.395 56.215 55.803 0.029 0.000 0.958 187 Q CB 0.225 28.991 28.738 0.047 0.000 1.600 187 Q HN 0.433 nan 8.270 nan 0.000 0.482 188 E N 1.039 121.260 120.200 0.034 0.000 2.246 188 E HA 0.389 4.740 4.350 0.001 0.000 0.266 188 E C -1.347 175.280 176.600 0.046 0.000 0.880 188 E CA -0.512 55.913 56.400 0.042 0.000 0.762 188 E CB 1.759 31.487 29.700 0.046 0.000 1.180 188 E HN 0.068 nan 8.360 nan 0.000 0.416 189 D N 0.939 121.365 120.400 0.044 0.000 2.766 189 D HA 0.309 4.950 4.640 0.001 0.000 0.244 189 D C -1.339 174.987 176.300 0.043 0.000 1.198 189 D CA -0.369 53.660 54.000 0.048 0.000 0.739 189 D CB 1.389 42.199 40.800 0.017 0.000 1.379 189 D HN 0.457 nan 8.370 nan 0.000 0.437 190 A N 0.627 123.479 122.820 0.054 0.000 2.366 190 A HA 0.627 4.947 4.320 0.001 0.000 0.250 190 A C 0.351 177.940 177.584 0.009 0.000 1.099 190 A CA 0.089 52.152 52.037 0.043 0.000 0.794 190 A CB 0.417 19.445 19.000 0.046 0.000 1.056 190 A HN 0.750 nan 8.150 nan 0.000 0.499 191 c N -1.736 116.876 118.600 0.020 0.000 3.292 191 c HA 0.485 5.055 4.570 0.001 0.000 0.369 191 c C -0.495 173.623 174.090 0.047 0.000 1.664 191 c CA -0.557 55.784 56.329 0.020 0.000 1.204 191 c CB 0.548 43.069 42.510 0.018 0.000 1.978 191 c HN 0.948 nan 8.230 nan 0.000 0.435 192 Q N 0.409 120.243 119.800 0.057 0.000 2.283 192 Q HA 0.363 4.703 4.340 0.001 0.000 0.301 192 Q C 1.046 177.104 176.000 0.096 0.000 1.063 192 Q CA 1.744 57.599 55.803 0.087 0.000 0.952 192 Q CB 0.439 29.227 28.738 0.083 0.000 1.166 192 Q HN 1.329 nan 8.270 nan 0.000 0.381 193 G N 2.904 111.772 108.800 0.114 0.000 2.259 193 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 193 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 193 G C 0.337 175.289 174.900 0.087 0.000 1.001 193 G CA 0.110 45.273 45.100 0.106 0.000 0.627 193 G HN 0.671 nan 8.290 nan 0.000 0.501 194 D N 1.284 121.733 120.400 0.083 0.000 2.349 194 D HA 0.252 4.893 4.640 0.001 0.000 0.214 194 D C 1.119 177.459 176.300 0.066 0.000 1.063 194 D CA 0.592 54.635 54.000 0.072 0.000 0.847 194 D CB 0.316 41.157 40.800 0.068 0.000 0.933 194 D HN 0.359 nan 8.370 nan 0.000 0.513 195 S N -0.219 115.530 115.700 0.083 0.000 2.537 195 S HA 0.355 4.826 4.470 0.001 0.000 0.286 195 S C 1.589 176.178 174.600 -0.018 0.000 1.299 195 S CA 0.560 58.822 58.200 0.103 0.000 1.067 195 S CB 1.125 64.500 63.200 0.291 0.000 0.864 195 S HN 0.452 nan 8.310 nan 0.000 0.494 196 G N 2.548 111.334 108.800 -0.024 0.000 2.284 196 G HA2 -0.197 3.764 3.960 0.001 0.000 0.230 196 G HA3 -0.197 3.764 3.960 0.001 0.000 0.230 196 G C 0.529 175.443 174.900 0.022 0.000 1.021 196 G CA -0.112 44.946 45.100 -0.070 0.000 0.619 196 G HN 1.166 nan 8.290 nan 0.000 0.510 197 G N 1.669 110.501 108.800 0.054 0.000 2.771 197 G HA2 0.421 4.381 3.960 0.001 0.000 0.242 197 G HA3 0.421 4.381 3.960 0.001 0.000 0.242 197 G C -1.429 173.572 174.900 0.168 0.000 1.233 197 G CA 0.407 45.571 45.100 0.105 0.000 0.858 197 G HN 0.496 nan 8.290 nan 0.000 0.591 198 P HA 0.144 nan 4.420 nan 0.000 0.277 198 P C -0.848 176.605 177.300 0.256 0.000 1.240 198 P CA -0.058 63.172 63.100 0.217 0.000 0.798 198 P CB 1.196 33.034 31.700 0.230 0.000 0.979 199 H N 1.498 120.644 119.070 0.127 0.000 3.172 199 H HA 0.385 4.942 4.556 0.001 0.000 0.322 199 H C -1.457 173.911 175.328 0.067 0.000 1.003 199 H CA -0.620 55.461 56.048 0.055 0.000 1.466 199 H CB 1.364 31.103 29.762 -0.039 0.000 1.673 199 H HN 0.224 nan 8.280 nan 0.000 0.512 200 V N 2.597 122.409 119.914 -0.170 0.000 2.815 200 V HA 0.722 4.843 4.120 0.001 0.000 0.314 200 V C -0.264 175.796 176.094 -0.056 0.000 1.064 200 V CA -0.611 61.661 62.300 -0.047 0.000 0.952 200 V CB 1.835 33.631 31.823 -0.045 0.000 1.020 200 V HN 0.664 nan 8.190 nan 0.000 0.439 201 T N 3.696 118.291 114.554 0.068 0.000 2.829 201 T HA 0.534 4.885 4.350 0.001 0.000 0.280 201 T C -0.371 174.363 174.700 0.057 0.000 0.999 201 T CA -0.498 61.644 62.100 0.071 0.000 0.983 201 T CB 1.500 70.447 68.868 0.132 0.000 0.968 201 T HN 0.893 nan 8.240 nan 0.000 0.446 202 R N 2.287 122.728 120.500 -0.099 0.000 2.368 202 R HA 0.550 4.891 4.340 0.001 0.000 0.302 202 R C -1.701 174.614 176.300 0.024 0.000 1.002 202 R CA -0.537 55.355 56.100 -0.346 0.000 0.929 202 R CB 0.633 30.526 30.300 -0.680 0.000 1.073 202 R HN 0.614 nan 8.270 nan 0.000 0.464 203 F N 3.964 123.918 119.950 0.007 0.000 2.671 203 F HA 0.230 4.758 4.527 0.001 0.000 0.332 203 F C -0.392 175.487 175.800 0.132 0.000 1.189 203 F CA -0.607 57.466 58.000 0.122 0.000 0.988 203 F CB 0.911 40.077 39.000 0.276 0.000 1.258 203 F HN 0.768 nan 8.300 nan 0.000 0.471 204 K N 4.976 125.001 120.400 -0.626 0.000 3.150 204 K HA -0.239 4.082 4.320 0.001 0.000 0.267 204 K C 0.026 176.532 176.600 -0.156 0.000 1.028 204 K CA 1.171 57.209 56.287 -0.416 0.000 0.753 204 K CB -0.891 31.358 32.500 -0.417 0.000 1.288 204 K HN 0.911 nan 8.250 nan 0.000 0.473 205 D N -2.590 117.721 120.400 -0.147 0.000 2.792 205 D HA -0.138 4.502 4.640 0.001 0.000 0.192 205 D C -0.326 175.946 176.300 -0.046 0.000 1.007 205 D CA 2.080 56.041 54.000 -0.065 0.000 1.020 205 D CB -0.744 40.052 40.800 -0.007 0.000 1.089 205 D HN 0.479 nan 8.370 nan 0.000 0.438 206 T N 0.164 114.655 114.554 -0.105 0.000 2.895 206 T HA 0.560 4.910 4.350 0.001 0.000 0.283 206 T C -0.219 174.223 174.700 -0.431 0.000 1.014 206 T CA -0.379 61.620 62.100 -0.167 0.000 1.037 206 T CB 1.347 70.099 68.868 -0.193 0.000 1.006 206 T HN -0.099 nan 8.240 nan 0.000 0.468 207 Y N 1.273 121.277 120.300 -0.493 0.000 2.335 207 Y HA 0.586 5.136 4.550 0.001 0.000 0.338 207 Y C -0.524 174.899 175.900 -0.796 0.000 0.977 207 Y CA -1.274 56.502 58.100 -0.540 0.000 1.114 207 Y CB 0.835 38.862 38.460 -0.723 0.000 1.182 207 Y HN 0.510 nan 8.280 nan 0.000 0.463 208 F N 1.580 121.482 119.950 -0.079 0.000 2.492 208 F HA 0.471 4.998 4.527 0.001 0.000 0.327 208 F C -0.029 175.745 175.800 -0.043 0.000 1.079 208 F CA -1.466 56.510 58.000 -0.040 0.000 0.967 208 F CB 1.373 40.426 39.000 0.089 0.000 1.169 208 F HN 0.179 nan 8.300 nan 0.000 0.472 209 V N 2.881 122.878 119.914 0.137 0.000 2.397 209 V HA 0.164 4.284 4.120 0.001 0.000 0.262 209 V C 0.725 176.952 176.094 0.221 0.000 1.047 209 V CA 0.492 62.872 62.300 0.133 0.000 1.003 209 V CB 0.193 32.087 31.823 0.119 0.000 1.037 209 V HN 0.997 nan 8.190 nan 0.000 0.480 210 T N 2.900 117.615 114.554 0.268 0.000 3.040 210 T HA 0.542 4.892 4.350 0.001 0.000 0.250 210 T C 0.712 175.668 174.700 0.426 0.000 1.058 210 T CA 0.354 62.640 62.100 0.309 0.000 0.988 210 T CB 0.256 69.322 68.868 0.330 0.000 0.993 210 T HN 1.290 nan 8.240 nan 0.000 0.519 211 G N 0.497 109.571 108.800 0.457 0.000 2.506 211 G HA2 0.577 4.538 3.960 0.001 0.000 0.292 211 G HA3 0.577 4.538 3.960 0.001 0.000 0.292 211 G C -2.101 173.007 174.900 0.347 0.000 1.425 211 G CA -1.069 44.288 45.100 0.429 0.000 0.788 211 G HN 0.320 nan 8.290 nan 0.000 0.490 212 I N 0.638 121.389 120.570 0.301 0.000 2.498 212 I HA 0.322 4.492 4.170 0.001 0.000 0.290 212 I C 0.059 176.312 176.117 0.228 0.000 1.032 212 I CA -1.185 60.258 61.300 0.239 0.000 1.073 212 I CB 2.209 40.288 38.000 0.133 0.000 1.251 212 I HN 0.205 nan 8.210 nan 0.000 0.426 213 V N 4.802 124.839 119.914 0.205 0.000 2.458 213 V HA -0.033 4.087 4.120 0.001 0.000 0.287 213 V C 0.956 177.043 176.094 -0.012 0.000 1.009 213 V CA 0.618 62.903 62.300 -0.026 0.000 1.091 213 V CB 0.698 32.536 31.823 0.025 0.000 0.960 213 V HN 0.972 nan 8.190 nan 0.000 0.476 214 S N 5.122 120.749 115.700 -0.122 0.000 2.559 214 S HA 0.330 4.800 4.470 0.001 0.000 0.212 214 S C 0.168 174.979 174.600 0.353 0.000 0.994 214 S CA 0.270 58.577 58.200 0.178 0.000 0.903 214 S CB 0.383 63.667 63.200 0.140 0.000 0.861 214 S HN 0.904 nan 8.310 nan 0.000 0.601 215 W N -0.840 120.434 121.300 -0.044 0.000 2.826 215 W HA 0.595 5.256 4.660 0.001 0.000 0.410 215 W C -0.574 175.864 176.519 -0.136 0.000 1.128 215 W CA -0.489 56.807 57.345 -0.081 0.000 1.176 215 W CB 0.279 29.646 29.460 -0.155 0.000 1.475 215 W HN 0.532 nan 8.180 nan 0.000 0.588 216 G N 0.097 109.070 108.800 0.288 0.000 2.466 216 G HA2 0.411 4.372 3.960 0.001 0.000 0.291 216 G HA3 0.411 4.372 3.960 0.001 0.000 0.291 216 G C -2.204 172.891 174.900 0.325 0.000 1.460 216 G CA -0.971 44.200 45.100 0.119 0.000 0.791 216 G HN 0.404 nan 8.290 nan 0.000 0.505 217 E N 0.576 120.926 120.200 0.250 0.000 2.014 217 E HA 0.485 4.836 4.350 0.001 0.000 0.275 217 E C 0.743 177.388 176.600 0.075 0.000 0.997 217 E CA 0.447 56.972 56.400 0.208 0.000 0.804 217 E CB 1.169 30.987 29.700 0.198 0.000 1.090 217 E HN 1.462 nan 8.360 nan 0.000 0.401 221 A N 1.889 124.669 122.820 -0.067 0.000 2.887 221 A HA -0.220 4.101 4.320 0.001 0.000 0.257 221 A C 1.202 178.744 177.584 -0.070 0.000 1.372 221 A CA 1.805 53.808 52.037 -0.056 0.000 0.879 221 A CB -1.466 17.508 19.000 -0.043 0.000 1.082 221 A HN 0.935 nan 8.150 nan 0.000 0.703 222 R N -0.733 119.716 120.500 -0.085 0.000 0.587 222 R HA 0.276 4.616 4.340 0.001 0.000 0.048 222 R C 2.072 178.305 176.300 -0.112 0.000 0.448 222 R CA 0.838 56.886 56.100 -0.087 0.000 2.164 222 R CB -0.692 29.559 30.300 -0.081 0.000 0.482 222 R HN 1.413 nan 8.270 nan 0.000 0.806 223 G N 1.496 110.160 108.800 -0.227 0.000 2.400 223 G HA2 -0.311 3.649 3.960 0.001 0.000 0.332 223 G HA3 -0.311 3.649 3.960 0.001 0.000 0.332 223 G C -0.100 174.550 174.900 -0.417 0.000 0.964 223 G CA 1.325 46.262 45.100 -0.273 0.000 0.703 223 G HN 0.184 nan 8.290 nan 0.000 0.528 224 K N -1.023 119.091 120.400 -0.477 0.000 2.318 224 K HA 0.638 4.959 4.320 0.001 0.000 0.249 224 K C -0.792 175.467 176.600 -0.568 0.000 0.942 224 K CA -0.700 55.337 56.287 -0.416 0.000 0.808 224 K CB 1.787 34.179 32.500 -0.179 0.000 1.189 224 K HN 0.143 nan 8.250 nan 0.000 0.428 225 Y N -1.128 119.140 120.300 -0.054 0.000 2.753 225 Y HA 0.546 5.097 4.550 0.001 0.000 0.324 225 Y C 0.995 176.804 175.900 -0.151 0.000 1.147 225 Y CA -1.048 57.011 58.100 -0.069 0.000 1.173 225 Y CB 1.011 39.441 38.460 -0.049 0.000 1.361 225 Y HN 0.654 nan 8.280 nan 0.000 0.545 226 G N 0.979 109.806 108.800 0.045 0.000 2.367 226 G HA2 0.566 4.527 3.960 0.001 0.000 0.314 226 G HA3 0.566 4.527 3.960 0.001 0.000 0.314 226 G C -1.167 173.446 174.900 -0.478 0.000 1.130 226 G CA -0.453 44.506 45.100 -0.235 0.000 0.864 226 G HN 0.304 nan 8.290 nan 0.000 0.486 227 I N 1.713 121.757 120.570 -0.877 0.000 2.362 227 I HA 0.366 4.536 4.170 0.001 0.000 0.289 227 I C -0.931 174.558 176.117 -1.047 0.000 0.994 227 I CA -1.117 59.575 61.300 -1.013 0.000 1.158 227 I CB 0.879 37.837 38.000 -1.736 0.000 1.315 227 I HN 0.355 nan 8.210 nan 0.000 0.451 228 Y N 2.754 122.615 120.300 -0.731 0.000 2.524 228 Y HA 0.421 4.972 4.550 0.001 0.000 0.344 228 Y C 0.891 176.559 175.900 -0.387 0.000 1.012 228 Y CA -1.028 56.714 58.100 -0.598 0.000 1.068 228 Y CB 1.289 39.199 38.460 -0.917 0.000 1.249 228 Y HN 0.396 nan 8.280 nan 0.000 0.468 229 T N 2.332 116.916 114.554 0.051 0.000 2.870 229 T HA 0.074 4.425 4.350 0.001 0.000 0.300 229 T C 0.014 174.919 174.700 0.341 0.000 0.989 229 T CA -0.590 61.616 62.100 0.176 0.000 1.139 229 T CB 0.171 69.125 68.868 0.143 0.000 0.920 229 T HN 0.351 nan 8.240 nan 0.000 0.537 230 K N 3.880 124.532 120.400 0.421 0.000 2.220 230 K HA 0.165 4.485 4.320 0.001 0.000 0.283 230 K C 0.999 177.826 176.600 0.377 0.000 1.098 230 K CA -0.273 56.296 56.287 0.469 0.000 0.928 230 K CB 0.085 32.764 32.500 0.299 0.000 1.214 230 K HN 0.386 nan 8.250 nan 0.000 0.442 231 V N 2.889 123.037 119.914 0.390 0.000 2.469 231 V HA -0.264 3.856 4.120 0.001 0.000 0.251 231 V C 2.336 178.582 176.094 0.252 0.000 1.064 231 V CA 2.390 64.924 62.300 0.391 0.000 1.066 231 V CB -0.676 31.338 31.823 0.318 0.000 0.667 231 V HN 0.920 nan 8.190 nan 0.000 0.461 232 T N -1.332 113.292 114.554 0.116 0.000 2.897 232 T HA -0.138 4.213 4.350 0.001 0.000 0.271 232 T C 1.664 176.343 174.700 -0.035 0.000 1.084 232 T CA 1.356 63.475 62.100 0.032 0.000 1.123 232 T CB -0.373 68.468 68.868 -0.045 0.000 0.865 232 T HN 0.489 nan 8.240 nan 0.000 0.496 233 A N 0.039 122.764 122.820 -0.159 0.000 2.208 233 A HA 0.444 4.764 4.320 0.001 0.000 0.209 233 A C 1.131 178.342 177.584 -0.621 0.000 1.161 233 A CA 0.087 51.848 52.037 -0.461 0.000 0.782 233 A CB -0.494 18.063 19.000 -0.738 0.000 0.816 233 A HN 0.588 nan 8.150 nan 0.000 0.477 234 F N -1.682 118.367 119.950 0.164 0.000 2.775 234 F HA 0.285 4.812 4.527 0.001 0.000 0.313 234 F C 1.099 177.080 175.800 0.301 0.000 1.121 234 F CA -0.539 57.620 58.000 0.265 0.000 1.206 234 F CB 0.374 39.511 39.000 0.228 0.000 1.052 234 F HN -0.032 nan 8.300 nan 0.000 0.524 235 L N 0.625 122.034 121.223 0.310 0.000 2.127 235 L HA -0.149 4.192 4.340 0.001 0.000 0.211 235 L C 2.286 179.288 176.870 0.220 0.000 1.089 235 L CA 1.701 56.686 54.840 0.242 0.000 0.757 235 L CB -0.857 41.295 42.059 0.155 0.000 0.899 235 L HN 0.146 nan 8.230 nan 0.000 0.434 236 K N -2.215 118.319 120.400 0.224 0.000 2.137 236 K HA -0.188 4.133 4.320 0.001 0.000 0.202 236 K C 2.055 178.791 176.600 0.227 0.000 1.052 236 K CA 0.824 57.218 56.287 0.178 0.000 0.961 236 K CB -0.238 32.352 32.500 0.149 0.000 0.741 236 K HN 0.270 nan 8.250 nan 0.000 0.452 237 W N 1.016 122.418 121.300 0.170 0.000 2.381 237 W HA -0.109 4.551 4.660 0.001 0.000 0.301 237 W C 1.275 177.856 176.519 0.104 0.000 1.205 237 W CA 1.321 58.767 57.345 0.169 0.000 1.285 237 W CB -0.046 29.626 29.460 0.353 0.000 1.133 237 W HN -0.048 nan 8.180 nan 0.000 0.521 238 I N 0.610 121.453 120.570 0.455 0.000 2.226 238 I HA -0.321 3.850 4.170 0.001 0.000 0.245 238 I C 2.070 178.129 176.117 -0.096 0.000 1.100 238 I CA 1.890 63.307 61.300 0.196 0.000 1.374 238 I CB -0.623 37.560 38.000 0.304 0.000 1.057 238 I HN -0.090 nan 8.210 nan 0.000 0.413 239 D N 0.771 121.157 120.400 -0.023 0.000 2.092 239 D HA -0.157 4.483 4.640 0.001 0.000 0.193 239 D C 2.302 178.509 176.300 -0.156 0.000 0.994 239 D CA 1.282 55.237 54.000 -0.076 0.000 0.828 239 D CB -0.128 40.668 40.800 -0.007 0.000 0.963 239 D HN 0.162 nan 8.370 nan 0.000 0.450 240 R N 0.035 120.437 120.500 -0.163 0.000 2.241 240 R HA 0.006 4.347 4.340 0.001 0.000 0.224 240 R C 2.057 178.181 176.300 -0.293 0.000 1.101 240 R CA 0.750 56.734 56.100 -0.193 0.000 0.995 240 R CB -0.046 30.154 30.300 -0.166 0.000 0.870 240 R HN 0.068 nan 8.270 nan 0.000 0.463 241 S N 0.425 115.862 115.700 -0.438 0.000 2.439 241 S HA 0.097 4.567 4.470 0.001 0.000 0.224 241 S C 0.838 175.205 174.600 -0.388 0.000 1.029 241 S CA 0.505 58.412 58.200 -0.489 0.000 0.946 241 S CB 0.203 62.942 63.200 -0.768 0.000 0.797 241 S HN 0.158 nan 8.310 nan 0.000 0.504 242 M N 2.578 121.885 119.600 -0.488 0.000 2.146 242 M HA 0.194 4.675 4.480 0.001 0.000 0.357 242 M C 0.099 176.268 176.300 -0.218 0.000 1.261 242 M CA -0.064 54.822 55.300 -0.690 0.000 1.106 242 M CB 0.817 32.920 32.600 -0.828 0.000 1.612 242 M HN -0.010 nan 8.290 nan 0.000 0.470 243 K N 1.213 121.633 120.400 0.034 0.000 2.187 243 K HA 0.262 4.583 4.320 0.001 0.000 0.247 243 K C 0.471 177.110 176.600 0.064 0.000 1.019 243 K CA -0.118 56.203 56.287 0.056 0.000 0.893 243 K CB 0.320 32.866 32.500 0.077 0.000 1.025 243 K HN 0.733 nan 8.250 nan 0.000 0.500 244 T N 0.000 114.578 114.554 0.039 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.130 62.100 0.049 0.000 1.349 244 T CB 0.000 68.882 68.868 0.024 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658