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 2j38_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY 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 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 V N 5.681 125.619 119.914 0.041 0.000 2.408 17 V HA 0.772 4.892 4.120 0.000 0.000 0.267 17 V C 1.022 177.140 176.094 0.040 0.000 1.047 17 V CA 1.133 63.464 62.300 0.052 0.000 0.937 17 V CB 0.471 32.330 31.823 0.059 0.000 0.999 17 V HN 1.190 nan 8.190 nan 0.000 0.472 18 G N 4.104 112.925 108.800 0.035 0.000 2.481 18 G HA2 0.332 4.292 3.960 0.000 0.000 0.230 18 G HA3 0.332 4.292 3.960 0.000 0.000 0.230 18 G C 0.569 175.477 174.900 0.013 0.000 1.210 18 G CA -0.312 44.802 45.100 0.023 0.000 0.936 18 G HN 2.188 nan 8.290 nan 0.000 0.583 19 G N -1.374 107.432 108.800 0.010 0.000 2.598 19 G HA2 0.236 4.197 3.960 0.000 0.000 0.269 19 G HA3 0.236 4.197 3.960 0.000 0.000 0.269 19 G C -0.101 174.794 174.900 -0.008 0.000 1.289 19 G CA 1.899 46.999 45.100 0.000 0.000 0.926 19 G HN 1.834 nan 8.290 nan 0.000 0.567 20 Q N -0.491 119.297 119.800 -0.020 0.000 2.605 20 Q HA 0.610 4.951 4.340 0.000 0.000 0.296 20 Q C -0.278 175.692 176.000 -0.050 0.000 1.056 20 Q CA -0.717 55.069 55.803 -0.027 0.000 0.778 20 Q CB 1.248 29.973 28.738 -0.023 0.000 1.497 20 Q HN 0.735 nan 8.270 nan 0.000 0.443 21 E N -0.067 120.101 120.200 -0.053 0.000 2.383 21 E HA 0.207 4.557 4.350 0.000 0.000 0.264 21 E C -0.688 175.857 176.600 -0.091 0.000 1.050 21 E CA -0.257 56.096 56.400 -0.078 0.000 0.896 21 E CB 0.669 30.332 29.700 -0.061 0.000 0.982 21 E HN 0.408 nan 8.360 nan 0.000 0.424 22 c N 4.189 122.710 118.600 -0.131 0.000 2.627 22 c HA 0.122 4.692 4.570 0.000 0.000 0.404 22 c C 0.609 174.631 174.090 -0.114 0.000 1.340 22 c CA -0.724 55.521 56.329 -0.139 0.000 1.758 22 c CB -0.787 41.608 42.510 -0.192 0.000 2.501 22 c HN 0.485 nan 8.230 nan 0.000 0.588 23 K N 1.783 122.124 120.400 -0.098 0.000 2.102 23 K HA 0.170 4.490 4.320 0.000 0.000 0.244 23 K C -0.009 176.534 176.600 -0.095 0.000 1.021 23 K CA -0.428 55.812 56.287 -0.078 0.000 0.913 23 K CB 0.399 32.865 32.500 -0.057 0.000 1.062 23 K HN 0.633 nan 8.250 nan 0.000 0.485 24 D N 0.077 120.432 120.400 -0.074 0.000 2.581 24 D HA 0.062 4.702 4.640 0.000 0.000 0.238 24 D C 1.041 177.279 176.300 -0.102 0.000 1.145 24 D CA 2.003 55.956 54.000 -0.077 0.000 0.866 24 D CB 0.014 40.783 40.800 -0.052 0.000 1.151 24 D HN 0.670 nan 8.370 nan 0.000 0.500 25 G N 3.503 112.221 108.800 -0.137 0.000 2.179 25 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 25 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 25 G C 1.033 175.773 174.900 -0.267 0.000 0.977 25 G CA 0.544 45.539 45.100 -0.175 0.000 0.641 25 G HN 0.589 nan 8.290 nan 0.000 0.533 26 E N -0.938 119.099 120.200 -0.271 0.000 2.158 26 E HA 0.082 4.433 4.350 0.000 0.000 0.191 26 E C 0.875 177.134 176.600 -0.567 0.000 0.982 26 E CA 1.147 57.348 56.400 -0.332 0.000 0.823 26 E CB 0.066 29.642 29.700 -0.208 0.000 0.766 26 E HN 0.552 nan 8.360 nan 0.000 0.468 27 c N 1.829 120.063 118.600 -0.610 0.000 3.163 27 c HA 0.237 4.807 4.570 0.000 0.000 0.228 27 c C -1.474 172.025 174.090 -0.985 0.000 1.593 27 c CA -1.152 54.661 56.329 -0.861 0.000 1.489 27 c CB -0.094 42.159 42.510 -0.427 0.000 2.294 27 c HN 0.301 nan 8.230 nan 0.000 0.508 28 P HA -0.093 nan 4.420 nan 0.000 0.226 28 P C 0.772 177.813 177.300 -0.433 0.000 1.153 28 P CA 1.296 63.994 63.100 -0.669 0.000 0.777 28 P CB -0.012 31.360 31.700 -0.547 0.000 0.794 29 W N -0.519 120.731 121.300 -0.084 0.000 3.345 29 W HA 0.427 5.087 4.660 -0.000 0.000 0.282 29 W C 0.561 177.077 176.519 -0.006 0.000 1.302 29 W CA -0.838 56.476 57.345 -0.052 0.000 1.724 29 W CB -1.564 27.859 29.460 -0.062 0.000 1.104 29 W HN -0.129 nan 8.180 nan 0.000 0.694 30 Q N 2.525 122.344 119.800 0.032 0.000 2.332 30 Q HA 0.481 4.821 4.340 0.000 0.000 0.263 30 Q C -0.508 175.558 176.000 0.111 0.000 0.979 30 Q CA 0.333 56.193 55.803 0.094 0.000 0.885 30 Q CB 1.037 29.788 28.738 0.021 0.000 1.218 30 Q HN 0.258 nan 8.270 nan 0.000 0.405 31 A N 3.894 126.789 122.820 0.125 0.000 2.414 31 A HA 0.700 5.020 4.320 0.000 0.000 0.306 31 A C -1.924 175.707 177.584 0.079 0.000 1.054 31 A CA -0.712 51.386 52.037 0.102 0.000 0.724 31 A CB 1.306 20.365 19.000 0.098 0.000 1.267 31 A HN 0.662 nan 8.150 nan 0.000 0.418 32 L N 2.414 123.661 121.223 0.040 0.000 2.341 32 L HA 0.625 4.965 4.340 0.000 0.000 0.278 32 L C -1.045 175.762 176.870 -0.105 0.000 1.005 32 L CA -0.374 54.440 54.840 -0.044 0.000 0.818 32 L CB 1.328 43.324 42.059 -0.105 0.000 1.259 32 L HN 0.633 nan 8.230 nan 0.000 0.418 33 L N 6.525 127.588 121.223 -0.268 0.000 2.290 33 L HA 0.494 4.835 4.340 0.000 0.000 0.284 33 L C -0.190 176.438 176.870 -0.403 0.000 1.078 33 L CA -0.511 54.114 54.840 -0.359 0.000 0.815 33 L CB 0.913 42.495 42.059 -0.795 0.000 1.162 33 L HN 0.629 nan 8.230 nan 0.000 0.435 34 I N 0.161 120.736 120.570 0.009 0.000 2.509 34 I HA 0.508 4.679 4.170 0.000 0.000 0.293 34 I C -0.282 176.071 176.117 0.393 0.000 1.020 34 I CA -0.896 60.489 61.300 0.142 0.000 1.088 34 I CB 1.805 39.841 38.000 0.061 0.000 1.267 34 I HN 0.549 nan 8.210 nan 0.000 0.430 35 N N 3.485 122.437 118.700 0.420 0.000 2.381 35 N HA 0.149 4.889 4.740 0.000 0.000 0.289 35 N C 0.496 176.100 175.510 0.156 0.000 1.288 35 N CA -0.189 53.035 53.050 0.292 0.000 0.960 35 N CB 0.226 38.801 38.487 0.147 0.000 1.116 35 N HN 0.670 nan 8.380 nan 0.000 0.557 36 E N -1.001 119.256 120.200 0.096 0.000 2.160 36 E HA -0.143 4.207 4.350 0.000 0.000 0.195 36 E C 0.550 177.175 176.600 0.042 0.000 0.991 36 E CA 1.301 57.734 56.400 0.055 0.000 0.810 36 E CB -0.142 29.577 29.700 0.032 0.000 0.742 36 E HN 0.561 nan 8.360 nan 0.000 0.466 37 E N 0.276 120.502 120.200 0.044 0.000 2.403 37 E HA 0.070 4.420 4.350 0.000 0.000 0.187 37 E C -0.593 176.025 176.600 0.030 0.000 1.073 37 E CA -0.090 56.328 56.400 0.031 0.000 0.888 37 E CB -0.342 29.375 29.700 0.027 0.000 1.035 37 E HN 0.127 nan 8.360 nan 0.000 0.471 38 N N 1.208 119.932 118.700 0.041 0.000 2.727 38 N HA -0.233 4.508 4.740 0.000 0.000 0.249 38 N C -0.665 174.854 175.510 0.016 0.000 1.048 38 N CA 0.875 53.941 53.050 0.026 0.000 0.714 38 N CB -1.118 37.370 38.487 0.002 0.000 0.959 38 N HN 0.191 nan 8.380 nan 0.000 0.544 39 E N -0.033 120.200 120.200 0.056 0.000 2.165 39 E HA 0.595 4.946 4.350 0.000 0.000 0.266 39 E C 0.332 176.991 176.600 0.097 0.000 0.889 39 E CA -0.643 55.790 56.400 0.055 0.000 0.756 39 E CB 0.896 30.639 29.700 0.071 0.000 1.131 39 E HN 0.280 nan 8.360 nan 0.000 0.411 40 G N 3.383 112.184 108.800 0.002 0.000 2.365 40 G HA2 0.289 4.249 3.960 0.000 0.000 0.249 40 G HA3 0.289 4.249 3.960 0.000 0.000 0.249 40 G C 0.104 175.045 174.900 0.068 0.000 1.288 40 G CA -0.075 44.994 45.100 -0.051 0.000 0.887 40 G HN 0.635 nan 8.290 nan 0.000 0.524 41 F N -0.870 119.063 119.950 -0.028 0.000 2.876 41 F HA 0.554 5.082 4.527 0.002 0.000 0.344 41 F C 0.251 176.032 175.800 -0.031 0.000 1.029 41 F CA -1.267 56.719 58.000 -0.025 0.000 1.154 41 F CB 0.209 39.186 39.000 -0.039 0.000 1.040 41 F HN 0.501 nan 8.300 nan 0.000 0.576 42 c N 0.695 118.959 118.600 -0.560 0.000 3.285 42 c HA 0.779 5.350 4.570 0.000 0.000 0.325 42 c C 0.663 174.577 174.090 -0.294 0.000 1.304 42 c CA -0.543 55.571 56.329 -0.359 0.000 1.319 42 c CB 1.165 43.430 42.510 -0.409 0.000 1.640 42 c HN 0.699 nan 8.230 nan 0.000 0.477 43 G N 0.048 108.771 108.800 -0.128 0.000 2.557 43 G HA2 0.816 4.777 3.960 0.000 0.000 0.302 43 G HA3 0.816 4.777 3.960 0.000 0.000 0.302 43 G C -0.289 174.588 174.900 -0.039 0.000 1.311 43 G CA 0.165 45.241 45.100 -0.040 0.000 1.030 43 G HN 1.371 nan 8.290 nan 0.000 0.509 44 G N -2.240 106.581 108.800 0.035 0.000 2.608 44 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 44 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 44 G C -1.373 173.599 174.900 0.121 0.000 1.425 44 G CA -0.392 44.746 45.100 0.064 0.000 0.787 44 G HN 0.693 nan 8.290 nan 0.000 0.484 45 T N 1.080 115.719 114.554 0.141 0.000 2.840 45 T HA 0.451 4.801 4.350 0.000 0.000 0.287 45 T C 0.191 174.997 174.700 0.176 0.000 0.991 45 T CA -0.242 61.965 62.100 0.178 0.000 0.964 45 T CB 1.274 70.238 68.868 0.159 0.000 0.954 45 T HN 0.443 nan 8.240 nan 0.000 0.438 46 I N 3.928 124.618 120.570 0.199 0.000 2.517 46 I HA 0.081 4.251 4.170 0.000 0.000 0.285 46 I C 0.984 177.205 176.117 0.172 0.000 1.106 46 I CA 0.112 61.523 61.300 0.185 0.000 1.402 46 I CB 0.581 38.691 38.000 0.182 0.000 1.399 46 I HN 0.618 nan 8.210 nan 0.000 0.535 47 L N 5.247 126.584 121.223 0.190 0.000 2.537 47 L HA 0.176 4.516 4.340 0.000 0.000 0.224 47 L C 0.682 177.674 176.870 0.204 0.000 1.065 47 L CA 0.230 55.175 54.840 0.175 0.000 0.860 47 L CB 0.059 42.231 42.059 0.189 0.000 1.086 47 L HN 0.820 nan 8.230 nan 0.000 0.482 48 S N -2.154 113.713 115.700 0.278 0.000 2.656 48 S HA 0.044 4.514 4.470 0.000 0.000 0.265 48 S C 0.363 175.149 174.600 0.311 0.000 1.132 48 S CA -0.309 58.100 58.200 0.349 0.000 0.819 48 S CB 0.873 64.276 63.200 0.340 0.000 1.119 48 S HN 0.256 nan 8.310 nan 0.000 0.476 49 E N 0.190 120.478 120.200 0.147 0.000 2.209 49 E HA -0.130 4.220 4.350 0.000 0.000 0.196 49 E C 0.555 176.825 176.600 -0.551 0.000 0.993 49 E CA 1.477 57.657 56.400 -0.367 0.000 0.819 49 E CB -0.522 28.774 29.700 -0.672 0.000 0.745 49 E HN 0.601 nan 8.360 nan 0.000 0.477 50 F N -0.849 119.038 119.950 -0.106 0.000 2.724 50 F HA 0.288 4.815 4.527 0.000 0.000 0.306 50 F C -0.002 175.523 175.800 -0.459 0.000 1.100 50 F CA -0.297 57.501 58.000 -0.336 0.000 1.255 50 F CB 0.555 39.257 39.000 -0.496 0.000 1.072 50 F HN -0.142 nan 8.300 nan 0.000 0.589 51 Y N 0.821 121.225 120.300 0.173 0.000 2.409 51 Y HA 0.567 5.117 4.550 -0.000 0.000 0.343 51 Y C -0.162 175.809 175.900 0.119 0.000 0.973 51 Y CA -1.513 56.670 58.100 0.139 0.000 1.064 51 Y CB 1.469 40.008 38.460 0.132 0.000 1.207 51 Y HN -0.330 nan 8.280 nan 0.000 0.452 52 I N 4.395 125.132 120.570 0.278 0.000 2.474 52 I HA 0.291 4.462 4.170 0.000 0.000 0.294 52 I C -0.861 175.386 176.117 0.217 0.000 1.005 52 I CA -0.927 60.497 61.300 0.208 0.000 1.113 52 I CB 1.661 39.755 38.000 0.157 0.000 1.289 52 I HN 0.440 nan 8.210 nan 0.000 0.436 53 L N 5.592 126.926 121.223 0.184 0.000 2.295 53 L HA 0.690 5.031 4.340 0.000 0.000 0.285 53 L C 0.006 176.946 176.870 0.116 0.000 1.035 53 L CA 0.666 55.607 54.840 0.168 0.000 0.806 53 L CB 1.570 43.729 42.059 0.167 0.000 1.214 53 L HN 0.785 nan 8.230 nan 0.000 0.426 54 T N 2.891 117.494 114.554 0.082 0.000 2.647 54 T HA 0.823 5.173 4.350 0.000 0.000 0.295 54 T C -1.360 173.299 174.700 -0.068 0.000 1.126 54 T CA -0.080 62.021 62.100 0.002 0.000 1.040 54 T CB 1.295 70.146 68.868 -0.028 0.000 1.472 54 T HN 0.822 nan 8.240 nan 0.000 0.500 55 A N 0.577 123.294 122.820 -0.173 0.000 2.309 55 A HA 0.725 5.045 4.320 0.000 0.000 0.298 55 A C 1.418 178.773 177.584 -0.382 0.000 1.165 55 A CA 0.216 52.087 52.037 -0.276 0.000 0.821 55 A CB 0.425 19.204 19.000 -0.370 0.000 1.102 55 A HN 1.123 nan 8.150 nan 0.000 0.500 56 A N 1.419 123.976 122.820 -0.439 0.000 1.940 56 A HA -0.203 4.117 4.320 0.000 0.000 0.219 56 A C 1.796 179.007 177.584 -0.621 0.000 1.176 56 A CA 1.909 53.609 52.037 -0.561 0.000 0.631 56 A CB -1.060 17.428 19.000 -0.852 0.000 0.814 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 H N -1.916 116.689 119.070 -0.775 0.000 2.561 57 H HA -0.042 4.514 4.556 0.000 0.000 0.278 57 H C 1.618 176.876 175.328 -0.117 0.000 1.014 57 H CA 1.227 56.970 56.048 -0.508 0.000 1.211 57 H CB -0.597 28.692 29.762 -0.789 0.000 1.365 57 H HN 0.429 nan 8.280 nan 0.000 0.594 58 c N 0.942 119.246 118.600 -0.493 0.000 2.468 58 c HA 0.090 4.660 4.570 0.000 0.000 0.277 58 c C 2.791 176.851 174.090 -0.049 0.000 1.400 58 c CA -0.022 56.158 56.329 -0.248 0.000 1.770 58 c CB -0.779 41.545 42.510 -0.309 0.000 1.905 58 c HN 0.524 nan 8.230 nan 0.000 0.519 59 L N -1.015 120.172 121.223 -0.059 0.000 2.465 59 L HA -0.049 4.292 4.340 0.000 0.000 0.224 59 L C 0.206 176.987 176.870 -0.147 0.000 1.145 59 L CA 0.909 55.689 54.840 -0.100 0.000 0.834 59 L CB -0.447 41.536 42.059 -0.127 0.000 0.944 59 L HN 0.377 nan 8.230 nan 0.000 0.451 60 Y N 0.734 121.015 120.300 -0.031 0.000 2.849 60 Y HA 0.485 5.035 4.550 -0.000 0.000 0.356 60 Y C 0.938 176.816 175.900 -0.036 0.000 1.236 60 Y CA -1.425 56.679 58.100 0.007 0.000 1.508 60 Y CB -0.509 37.995 38.460 0.074 0.000 1.619 60 Y HN -0.029 nan 8.280 nan 0.000 0.513 61 A N 1.951 124.510 122.820 -0.434 0.000 2.600 61 A HA -0.134 4.186 4.320 0.000 0.000 0.244 61 A C 1.952 179.486 177.584 -0.083 0.000 1.016 61 A CA 0.406 52.217 52.037 -0.377 0.000 0.778 61 A CB 0.260 18.827 19.000 -0.721 0.000 0.920 61 A HN 0.853 nan 8.150 nan 0.000 0.513 62 K N 1.903 122.278 120.400 -0.043 0.000 2.063 62 K HA -0.158 4.162 4.320 0.000 0.000 0.208 62 K C 0.841 177.480 176.600 0.065 0.000 1.048 62 K CA 1.813 58.104 56.287 0.008 0.000 0.928 62 K CB 0.036 32.533 32.500 -0.005 0.000 0.713 62 K HN 0.776 nan 8.250 nan 0.000 0.442 63 R N -0.303 120.258 120.500 0.102 0.000 2.535 63 R HA 0.243 4.584 4.340 0.000 0.000 0.274 63 R C -1.673 174.766 176.300 0.231 0.000 1.090 63 R CA -0.751 55.417 56.100 0.113 0.000 0.930 63 R CB 1.006 31.320 30.300 0.023 0.000 1.223 63 R HN 0.076 nan 8.270 nan 0.000 0.441 64 F N 0.621 120.619 119.950 0.081 0.000 2.643 64 F HA 0.678 5.205 4.527 -0.000 0.000 0.314 64 F C -1.418 174.441 175.800 0.098 0.000 1.096 64 F CA -1.057 57.031 58.000 0.147 0.000 0.953 64 F CB 1.484 40.681 39.000 0.329 0.000 1.345 64 F HN 0.341 nan 8.300 nan 0.000 0.468 65 K N 0.758 121.281 120.400 0.205 0.000 2.378 65 K HA 0.803 5.124 4.320 0.000 0.000 0.244 65 K C -1.751 174.976 176.600 0.212 0.000 1.039 65 K CA -1.320 55.020 56.287 0.088 0.000 0.863 65 K CB 2.768 35.300 32.500 0.053 0.000 1.326 65 K HN 0.503 nan 8.250 nan 0.000 0.460 66 V N 1.560 121.562 119.914 0.148 0.000 2.417 66 V HA 0.406 4.526 4.120 0.000 0.000 0.291 66 V C -0.483 175.685 176.094 0.122 0.000 1.024 66 V CA -0.771 61.618 62.300 0.148 0.000 0.861 66 V CB 1.384 33.299 31.823 0.153 0.000 0.985 66 V HN 0.607 nan 8.190 nan 0.000 0.436 67 R N 3.637 124.181 120.500 0.074 0.000 2.445 67 R HA 0.805 5.145 4.340 0.000 0.000 0.308 67 R C -0.863 175.479 176.300 0.070 0.000 0.961 67 R CA -0.381 55.754 56.100 0.057 0.000 0.862 67 R CB 1.806 32.100 30.300 -0.009 0.000 1.144 67 R HN 0.692 nan 8.270 nan 0.000 0.447 68 V N 0.719 120.690 119.914 0.096 0.000 3.126 68 V HA 0.819 4.939 4.120 0.000 0.000 0.314 68 V C 0.604 176.742 176.094 0.073 0.000 1.138 68 V CA -0.120 62.235 62.300 0.092 0.000 1.034 68 V CB 1.519 33.408 31.823 0.109 0.000 1.075 68 V HN 0.930 nan 8.190 nan 0.000 0.442 69 G N 0.717 109.551 108.800 0.058 0.000 2.153 69 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 69 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 69 G C -0.259 174.665 174.900 0.040 0.000 0.994 69 G CA 0.683 45.804 45.100 0.036 0.000 0.698 69 G HN 1.265 nan 8.290 nan 0.000 0.521 70 D N -1.267 119.177 120.400 0.074 0.000 2.256 70 D HA 0.666 5.306 4.640 0.000 0.000 0.246 70 D C 1.323 177.760 176.300 0.229 0.000 1.042 70 D CA -0.917 53.146 54.000 0.104 0.000 0.841 70 D CB 0.817 41.642 40.800 0.042 0.000 1.223 70 D HN 0.130 nan 8.370 nan 0.000 0.470 71 R N 1.860 122.472 120.500 0.187 0.000 2.342 71 R HA 0.185 4.525 4.340 0.000 0.000 0.204 71 R C -0.042 176.407 176.300 0.249 0.000 0.882 71 R CA -0.232 55.977 56.100 0.182 0.000 1.041 71 R CB 0.452 30.770 30.300 0.030 0.000 1.188 71 R HN 0.235 nan 8.270 nan 0.000 0.598 72 N N 0.748 119.564 118.700 0.193 0.000 2.504 72 N HA 0.010 4.750 4.740 0.000 0.000 0.280 72 N C 0.329 175.897 175.510 0.096 0.000 1.052 72 N CA -0.094 53.052 53.050 0.161 0.000 0.887 72 N CB 1.805 40.340 38.487 0.080 0.000 1.323 72 N HN 0.002 nan 8.380 nan 0.000 0.509 73 T N -0.166 114.430 114.554 0.070 0.000 3.098 73 T HA 0.014 4.364 4.350 0.000 0.000 0.266 73 T C 0.599 175.288 174.700 -0.018 0.000 1.145 73 T CA 1.016 63.086 62.100 -0.051 0.000 1.092 73 T CB -0.093 68.679 68.868 -0.159 0.000 0.908 73 T HN 0.552 nan 8.240 nan 0.000 0.526 74 E N 1.346 121.554 120.200 0.014 0.000 2.419 74 E HA 0.167 4.517 4.350 0.000 0.000 0.190 74 E C 0.426 177.031 176.600 0.008 0.000 1.040 74 E CA -0.267 56.140 56.400 0.010 0.000 0.900 74 E CB 0.125 29.837 29.700 0.020 0.000 1.054 74 E HN 0.823 nan 8.360 nan 0.000 0.462 75 Q N -0.785 119.019 119.800 0.007 0.000 2.829 75 Q HA 0.283 4.624 4.340 0.000 0.000 0.296 75 Q C -1.350 174.651 176.000 0.002 0.000 0.893 75 Q CA -1.006 54.800 55.803 0.004 0.000 0.772 75 Q CB 0.724 29.466 28.738 0.008 0.000 1.489 75 Q HN -0.210 nan 8.270 nan 0.000 0.420 76 E N 1.198 121.398 120.200 -0.000 0.000 2.081 76 E HA 0.159 4.509 4.350 0.000 0.000 0.276 76 E C -0.447 176.153 176.600 0.001 0.000 0.950 76 E CA -0.333 56.066 56.400 -0.002 0.000 0.776 76 E CB 1.634 31.330 29.700 -0.006 0.000 1.094 76 E HN 0.697 nan 8.360 nan 0.000 0.402 77 E N 1.444 121.646 120.200 0.003 0.000 2.474 77 E HA 0.112 4.462 4.350 0.000 0.000 0.195 77 E C 1.061 177.661 176.600 -0.001 0.000 1.039 77 E CA 0.581 56.983 56.400 0.002 0.000 0.881 77 E CB 0.002 29.705 29.700 0.005 0.000 0.970 77 E HN 0.802 nan 8.360 nan 0.000 0.486 78 G N -0.764 108.035 108.800 -0.001 0.000 2.199 78 G HA2 -0.272 3.689 3.960 0.000 0.000 0.254 78 G HA3 -0.272 3.689 3.960 0.000 0.000 0.254 78 G C 0.983 175.883 174.900 -0.001 0.000 0.982 78 G CA 0.262 45.360 45.100 -0.003 0.000 0.632 78 G HN 0.505 nan 8.290 nan 0.000 0.529 79 G N -0.145 108.656 108.800 0.003 0.000 3.088 79 G HA2 0.463 4.423 3.960 0.000 0.000 0.217 79 G HA3 0.463 4.423 3.960 0.000 0.000 0.217 79 G C 0.397 175.307 174.900 0.016 0.000 1.159 79 G CA 0.557 45.661 45.100 0.008 0.000 0.760 79 G HN 0.528 nan 8.290 nan 0.000 0.550 80 E N 0.460 120.665 120.200 0.010 0.000 2.392 80 E HA 0.519 4.869 4.350 0.000 0.000 0.264 80 E C 0.104 176.708 176.600 0.007 0.000 1.024 80 E CA 0.500 56.907 56.400 0.011 0.000 0.903 80 E CB 1.247 30.945 29.700 -0.003 0.000 0.963 80 E HN 0.247 nan 8.360 nan 0.000 0.432 81 A N 2.224 125.058 122.820 0.023 0.000 2.465 81 A HA 0.498 4.818 4.320 0.000 0.000 0.292 81 A C -1.252 176.341 177.584 0.015 0.000 1.041 81 A CA -0.717 51.321 52.037 0.002 0.000 0.718 81 A CB 1.172 20.221 19.000 0.081 0.000 1.266 81 A HN 0.337 nan 8.150 nan 0.000 0.403 82 V N 3.943 123.795 119.914 -0.103 0.000 2.472 82 V HA 0.515 4.636 4.120 0.000 0.000 0.290 82 V C -0.366 175.576 176.094 -0.253 0.000 1.037 82 V CA -0.404 61.851 62.300 -0.076 0.000 0.908 82 V CB 1.488 33.272 31.823 -0.064 0.000 0.985 82 V HN 0.896 nan 8.190 nan 0.000 0.454 83 H N 2.660 121.724 119.070 -0.010 0.000 2.679 83 H HA 0.446 5.002 4.556 0.000 0.000 0.360 83 H C -0.720 174.592 175.328 -0.027 0.000 1.105 83 H CA -0.626 55.411 56.048 -0.019 0.000 1.196 83 H CB 2.315 32.068 29.762 -0.016 0.000 1.636 83 H HN 0.671 nan 8.280 nan 0.000 0.531 84 E N 1.583 121.817 120.200 0.056 0.000 2.343 84 E HA 0.268 4.618 4.350 0.000 0.000 0.269 84 E C -0.342 176.249 176.600 -0.015 0.000 1.047 84 E CA -0.713 55.680 56.400 -0.012 0.000 0.874 84 E CB 1.749 31.430 29.700 -0.031 0.000 1.033 84 E HN 0.162 nan 8.360 nan 0.000 0.409 85 V N 2.655 122.508 119.914 -0.102 0.000 2.465 85 V HA 0.015 4.135 4.120 0.000 0.000 0.279 85 V C 1.145 177.185 176.094 -0.090 0.000 1.045 85 V CA 0.021 62.257 62.300 -0.106 0.000 0.938 85 V CB 1.253 32.941 31.823 -0.224 0.000 0.986 85 V HN 0.838 nan 8.190 nan 0.000 0.467 86 E N 3.684 123.852 120.200 -0.055 0.000 2.099 86 E HA 0.079 4.429 4.350 0.000 0.000 0.191 86 E C -0.141 176.432 176.600 -0.045 0.000 0.962 86 E CA 0.702 57.072 56.400 -0.051 0.000 0.826 86 E CB 0.772 30.441 29.700 -0.052 0.000 0.788 86 E HN 0.541 nan 8.360 nan 0.000 0.461 87 V N 1.646 121.544 119.914 -0.026 0.000 2.686 87 V HA 0.311 4.431 4.120 0.000 0.000 0.306 87 V C -0.624 175.495 176.094 0.042 0.000 1.065 87 V CA -0.943 61.359 62.300 0.003 0.000 0.894 87 V CB 1.922 33.754 31.823 0.015 0.000 1.004 87 V HN -0.064 nan 8.190 nan 0.000 0.424 88 V N 5.632 125.579 119.914 0.054 0.000 2.370 88 V HA 0.505 4.626 4.120 0.000 0.000 0.279 88 V C -0.228 175.933 176.094 0.112 0.000 1.029 88 V CA -0.273 62.091 62.300 0.106 0.000 0.870 88 V CB 1.559 33.451 31.823 0.115 0.000 0.984 88 V HN 0.718 nan 8.190 nan 0.000 0.451 89 I N 5.279 125.941 120.570 0.153 0.000 2.388 89 I HA 0.415 4.585 4.170 0.000 0.000 0.281 89 I C 0.129 176.428 176.117 0.304 0.000 1.046 89 I CA -0.266 61.134 61.300 0.168 0.000 1.187 89 I CB 0.878 38.923 38.000 0.075 0.000 1.351 89 I HN 0.479 nan 8.210 nan 0.000 0.472 90 K N 4.707 125.264 120.400 0.260 0.000 2.156 90 K HA 0.254 4.574 4.320 0.000 0.000 0.271 90 K C 0.006 176.809 176.600 0.338 0.000 0.995 90 K CA -0.693 55.743 56.287 0.248 0.000 0.890 90 K CB 0.860 33.455 32.500 0.158 0.000 1.073 90 K HN 0.478 nan 8.250 nan 0.000 0.454 91 H N 3.236 122.378 119.070 0.120 0.000 2.964 91 H HA -0.052 4.503 4.556 -0.001 0.000 0.328 91 H C 0.601 176.003 175.328 0.123 0.000 1.030 91 H CA 0.717 56.773 56.048 0.015 0.000 1.445 91 H CB 0.884 30.394 29.762 -0.420 0.000 1.449 91 H HN 0.712 nan 8.280 nan 0.000 0.581 92 N N 4.127 122.831 118.700 0.007 0.000 2.381 92 N HA -0.125 4.616 4.740 0.000 0.000 0.182 92 N C 0.954 176.542 175.510 0.129 0.000 1.025 92 N CA 0.898 54.004 53.050 0.093 0.000 0.888 92 N CB -0.070 38.439 38.487 0.036 0.000 0.965 92 N HN 0.513 nan 8.380 nan 0.000 0.438 93 R N -0.818 119.813 120.500 0.218 0.000 2.356 93 R HA 0.146 4.486 4.340 0.000 0.000 0.234 93 R C -0.403 175.894 176.300 -0.005 0.000 0.929 93 R CA -0.461 55.562 56.100 -0.128 0.000 1.084 93 R CB -0.325 29.476 30.300 -0.831 0.000 1.105 93 R HN 0.212 nan 8.270 nan 0.000 0.515 94 F N 2.464 122.474 119.950 0.100 0.000 2.538 94 F HA 0.032 4.561 4.527 0.004 0.000 0.371 94 F C 0.260 176.117 175.800 0.095 0.000 1.087 94 F CA -0.129 57.949 58.000 0.130 0.000 1.250 94 F CB 0.744 39.807 39.000 0.105 0.000 1.110 94 F HN -0.131 nan 8.300 nan 0.000 0.570 95 T N 3.200 117.198 114.554 -0.927 0.000 2.840 95 T HA 0.314 4.665 4.350 0.000 0.000 0.287 95 T C 0.564 174.663 174.700 -1.002 0.000 0.991 95 T CA -0.992 60.625 62.100 -0.805 0.000 0.964 95 T CB 1.540 70.241 68.868 -0.277 0.000 0.954 95 T HN 0.776 nan 8.240 nan 0.000 0.438 96 K N 1.370 121.270 120.400 -0.833 0.000 2.211 96 K HA -0.134 4.186 4.320 0.000 0.000 0.204 96 K C 1.810 178.315 176.600 -0.158 0.000 1.047 96 K CA 1.589 57.668 56.287 -0.345 0.000 0.935 96 K CB 0.088 32.457 32.500 -0.218 0.000 0.728 96 K HN 0.730 nan 8.250 nan 0.000 0.452 97 E N -0.775 119.298 120.200 -0.210 0.000 2.216 97 E HA -0.097 4.254 4.350 0.000 0.000 0.192 97 E C 1.498 177.976 176.600 -0.203 0.000 0.988 97 E CA 1.536 57.833 56.400 -0.172 0.000 0.834 97 E CB 0.255 29.880 29.700 -0.124 0.000 0.772 97 E HN 0.422 nan 8.360 nan 0.000 0.479 98 T N -4.084 110.359 114.554 -0.185 0.000 2.986 98 T HA 0.022 4.372 4.350 0.000 0.000 0.264 98 T C 0.165 174.774 174.700 -0.152 0.000 0.964 98 T CA -0.459 61.520 62.100 -0.201 0.000 0.895 98 T CB 0.187 69.013 68.868 -0.071 0.000 1.163 98 T HN 0.043 nan 8.240 nan 0.000 0.517 99 Y N 1.119 121.281 120.300 -0.229 0.000 4.272 99 Y HA -0.112 4.436 4.550 -0.002 0.000 0.232 99 Y C 0.258 176.258 175.900 0.166 0.000 1.149 99 Y CA -0.093 58.024 58.100 0.028 0.000 1.961 99 Y CB -2.517 35.922 38.460 -0.036 0.000 1.611 99 Y HN 0.455 nan 8.280 nan 0.000 0.682 100 D N -0.285 120.235 120.400 0.200 0.000 2.372 100 D HA 0.301 4.941 4.640 0.000 0.000 0.243 100 D C 0.542 177.019 176.300 0.295 0.000 1.121 100 D CA 0.284 54.381 54.000 0.163 0.000 0.898 100 D CB 0.094 40.982 40.800 0.147 0.000 1.202 100 D HN 0.063 nan 8.370 nan 0.000 0.428 101 F N 0.453 120.465 119.950 0.105 0.000 3.027 101 F HA -0.241 4.286 4.527 -0.001 0.000 0.276 101 F C 0.430 176.187 175.800 -0.073 0.000 0.967 101 F CA 0.328 58.242 58.000 -0.144 0.000 0.929 101 F CB -1.223 37.585 39.000 -0.321 0.000 0.873 101 F HN 0.310 nan 8.300 nan 0.000 0.787 102 D N 2.230 122.676 120.400 0.077 0.000 2.517 102 D HA 0.509 5.149 4.640 0.000 0.000 0.220 102 D C -0.124 176.034 176.300 -0.237 0.000 1.158 102 D CA 0.184 54.174 54.000 -0.017 0.000 0.992 102 D CB 0.124 40.994 40.800 0.116 0.000 1.058 102 D HN 0.446 nan 8.370 nan 0.000 0.516 103 I N 0.913 121.267 120.570 -0.360 0.000 2.743 103 I HA 0.661 4.831 4.170 0.000 0.000 0.292 103 I C -2.056 173.906 176.117 -0.257 0.000 1.343 103 I CA -0.462 60.610 61.300 -0.381 0.000 1.038 103 I CB 1.666 39.242 38.000 -0.707 0.000 1.311 103 I HN 0.256 nan 8.210 nan 0.000 0.426 104 A N 5.953 128.750 122.820 -0.038 0.000 2.594 104 A HA 0.826 5.146 4.320 0.000 0.000 0.295 104 A C -1.986 175.763 177.584 0.275 0.000 1.071 104 A CA -0.537 51.613 52.037 0.189 0.000 0.685 104 A CB 1.945 21.000 19.000 0.092 0.000 1.285 104 A HN 0.474 nan 8.150 nan 0.000 0.405 105 V N 1.507 121.635 119.914 0.356 0.000 2.715 105 V HA 0.597 4.717 4.120 0.000 0.000 0.310 105 V C -0.635 175.618 176.094 0.265 0.000 1.054 105 V CA -0.465 62.006 62.300 0.286 0.000 0.928 105 V CB 1.661 33.609 31.823 0.210 0.000 1.007 105 V HN 0.731 nan 8.190 nan 0.000 0.437 106 L N 4.085 125.475 121.223 0.278 0.000 2.333 106 L HA 0.642 4.982 4.340 0.000 0.000 0.280 106 L C -0.044 176.942 176.870 0.193 0.000 1.004 106 L CA -0.518 54.456 54.840 0.222 0.000 0.820 106 L CB 1.634 43.816 42.059 0.205 0.000 1.247 106 L HN 0.554 nan 8.230 nan 0.000 0.416 107 R N 3.529 124.084 120.500 0.091 0.000 2.254 107 R HA 0.597 4.937 4.340 0.000 0.000 0.318 107 R C -1.041 175.204 176.300 -0.092 0.000 1.031 107 R CA -0.536 55.467 56.100 -0.162 0.000 0.905 107 R CB 0.813 31.006 30.300 -0.179 0.000 1.050 107 R HN 0.611 nan 8.270 nan 0.000 0.456 108 L N 4.912 126.090 121.223 -0.074 0.000 2.357 108 L HA 0.272 4.612 4.340 0.000 0.000 0.273 108 L C 1.387 178.317 176.870 0.100 0.000 1.080 108 L CA -0.519 54.336 54.840 0.026 0.000 0.803 108 L CB 1.453 43.511 42.059 -0.001 0.000 1.174 108 L HN 0.680 nan 8.230 nan 0.000 0.443 109 K N 0.229 120.675 120.400 0.077 0.000 2.057 109 K HA -0.084 4.236 4.320 0.000 0.000 0.207 109 K C 0.693 177.391 176.600 0.164 0.000 1.049 109 K CA 1.463 57.796 56.287 0.077 0.000 0.931 109 K CB -0.079 32.441 32.500 0.033 0.000 0.714 109 K HN 0.812 nan 8.250 nan 0.000 0.440 110 T N -0.432 114.242 114.554 0.200 0.000 2.887 110 T HA 0.385 4.736 4.350 0.000 0.000 0.288 110 T C -2.939 171.782 174.700 0.035 0.000 1.021 110 T CA -2.531 59.681 62.100 0.188 0.000 1.000 110 T CB 2.380 71.326 68.868 0.131 0.000 1.034 110 T HN -0.211 nan 8.240 nan 0.000 0.467 111 P HA 0.407 nan 4.420 nan 0.000 0.279 111 P C -0.358 176.653 177.300 -0.481 0.000 1.239 111 P CA -0.638 61.974 63.100 -0.813 0.000 0.789 111 P CB 0.618 31.697 31.700 -1.036 0.000 0.933 112 I N 1.871 122.066 120.570 -0.625 0.000 2.556 112 I HA 0.053 4.223 4.170 0.000 0.000 0.284 112 I C 0.766 176.568 176.117 -0.526 0.000 1.114 112 I CA 0.590 61.608 61.300 -0.469 0.000 1.418 112 I CB 0.199 38.001 38.000 -0.331 0.000 1.394 112 I HN 0.207 nan 8.210 nan 0.000 0.552 113 T N 7.200 121.599 114.554 -0.259 0.000 2.762 113 T HA 0.352 4.703 4.350 0.000 0.000 0.303 113 T C -0.103 174.546 174.700 -0.085 0.000 0.977 113 T CA -0.424 61.526 62.100 -0.250 0.000 0.961 113 T CB -0.216 68.589 68.868 -0.106 0.000 0.944 113 T HN 0.064 nan 8.240 nan 0.000 0.481 114 F N 4.164 124.096 119.950 -0.030 0.000 2.506 114 F HA 0.504 5.031 4.527 0.000 0.000 0.351 114 F C 1.350 177.142 175.800 -0.013 0.000 1.136 114 F CA -0.785 57.205 58.000 -0.018 0.000 1.298 114 F CB 0.248 39.242 39.000 -0.011 0.000 1.145 114 F HN 0.604 nan 8.300 nan 0.000 0.593 115 R N 0.659 121.270 120.500 0.185 0.000 2.944 115 R HA 0.490 4.830 4.340 0.000 0.000 0.270 115 R C -1.354 174.967 176.300 0.035 0.000 0.989 115 R CA -1.276 54.873 56.100 0.082 0.000 0.853 115 R CB 0.524 30.858 30.300 0.057 0.000 1.430 115 R HN 0.354 nan 8.270 nan 0.000 0.450 116 M N 2.640 122.244 119.600 0.008 0.000 2.261 116 M HA 0.101 4.581 4.480 0.000 0.000 0.350 116 M C -0.155 176.122 176.300 -0.038 0.000 1.343 116 M CA 1.159 56.444 55.300 -0.024 0.000 1.003 116 M CB -0.429 32.158 32.600 -0.022 0.000 1.848 116 M HN 0.719 nan 8.290 nan 0.000 0.456 117 N N 1.619 120.267 118.700 -0.087 0.000 2.828 117 N HA -0.149 4.591 4.740 0.000 0.000 0.248 117 N C -1.352 174.105 175.510 -0.089 0.000 1.044 117 N CA 1.036 54.018 53.050 -0.113 0.000 0.851 117 N CB -1.359 37.084 38.487 -0.074 0.000 1.136 117 N HN 0.467 nan 8.380 nan 0.000 0.572 118 V N -0.283 119.602 119.914 -0.049 0.000 2.509 118 V HA 0.853 4.974 4.120 0.000 0.000 0.289 118 V C -0.161 175.932 176.094 -0.003 0.000 1.026 118 V CA -0.227 62.088 62.300 0.025 0.000 0.872 118 V CB 1.726 33.626 31.823 0.128 0.000 1.017 118 V HN 0.405 nan 8.190 nan 0.000 0.436 119 A N 6.592 129.333 122.820 -0.130 0.000 2.597 119 A HA 0.988 5.309 4.320 0.000 0.000 0.292 119 A C -3.369 174.077 177.584 -0.231 0.000 1.057 119 A CA -1.121 50.662 52.037 -0.423 0.000 0.674 119 A CB 2.302 21.149 19.000 -0.255 0.000 1.278 119 A HN 0.479 nan 8.150 nan 0.000 0.416 120 P HA 0.586 nan 4.420 nan 0.000 0.282 120 P C -0.274 177.060 177.300 0.057 0.000 1.259 120 P CA -0.115 62.943 63.100 -0.070 0.000 0.826 120 P CB 1.633 33.249 31.700 -0.140 0.000 1.064 121 A N 1.275 124.084 122.820 -0.018 0.000 2.279 121 A HA 0.480 4.800 4.320 0.000 0.000 0.303 121 A C -0.031 177.423 177.584 -0.217 0.000 1.108 121 A CA -0.383 51.440 52.037 -0.356 0.000 0.830 121 A CB -0.004 18.644 19.000 -0.587 0.000 1.106 121 A HN 0.621 nan 8.150 nan 0.000 0.493 122 C N 1.146 120.258 119.300 -0.312 0.000 2.401 122 C HA 0.525 4.985 4.460 0.000 0.000 0.365 122 C C 0.882 175.894 174.990 0.037 0.000 1.250 122 C CA -0.437 58.469 59.018 -0.188 0.000 2.131 122 C CB -0.581 26.877 27.740 -0.471 0.000 2.445 122 C HN 0.757 nan 8.230 nan 0.000 0.550 123 L N 1.456 122.755 121.223 0.126 0.000 2.543 123 L HA 0.408 4.748 4.340 0.000 0.000 0.231 123 L C 0.480 177.540 176.870 0.316 0.000 1.194 123 L CA -0.218 54.743 54.840 0.202 0.000 0.823 123 L CB 0.348 42.493 42.059 0.144 0.000 1.374 123 L HN 0.659 nan 8.230 nan 0.000 0.507 124 E N -0.600 119.672 120.200 0.119 0.000 2.227 124 E HA 0.230 4.580 4.350 0.000 0.000 0.268 124 E C 0.144 176.796 176.600 0.087 0.000 0.907 124 E CA -0.633 55.816 56.400 0.082 0.000 0.786 124 E CB 2.347 32.068 29.700 0.034 0.000 1.191 124 E HN 0.349 nan 8.360 nan 0.000 0.411 125 R N 2.055 122.586 120.500 0.051 0.000 2.097 125 R HA -0.213 4.127 4.340 0.000 0.000 0.236 125 R C 0.777 177.066 176.300 -0.017 0.000 1.135 125 R CA 2.239 58.347 56.100 0.013 0.000 0.934 125 R CB -0.033 30.270 30.300 0.004 0.000 0.846 125 R HN 0.544 nan 8.270 nan 0.000 0.431 126 D N -0.637 119.764 120.400 0.001 0.000 2.117 126 D HA -0.190 4.450 4.640 0.000 0.000 0.197 126 D C 1.438 177.723 176.300 -0.025 0.000 0.987 126 D CA 1.134 55.121 54.000 -0.022 0.000 0.829 126 D CB -0.510 40.287 40.800 -0.005 0.000 0.961 126 D HN 0.411 nan 8.370 nan 0.000 0.460 127 W N 1.926 123.121 121.300 -0.175 0.000 2.381 127 W HA -0.059 4.601 4.660 0.000 0.000 0.301 127 W C 2.365 178.706 176.519 -0.298 0.000 1.205 127 W CA 2.130 59.332 57.345 -0.240 0.000 1.285 127 W CB -0.349 28.952 29.460 -0.266 0.000 1.133 127 W HN -0.040 nan 8.180 nan 0.000 0.521 128 A N 0.423 123.098 122.820 -0.242 0.000 1.883 128 A HA -0.252 4.068 4.320 0.000 0.000 0.217 128 A C 1.833 179.129 177.584 -0.479 0.000 1.186 128 A CA 2.061 53.816 52.037 -0.469 0.000 0.624 128 A CB -0.938 17.941 19.000 -0.203 0.000 0.822 128 A HN 0.484 nan 8.150 nan 0.000 0.444 129 E N 0.294 120.295 120.200 -0.333 0.000 2.077 129 E HA -0.117 4.233 4.350 0.000 0.000 0.193 129 E C 1.600 177.984 176.600 -0.360 0.000 0.989 129 E CA 1.289 57.492 56.400 -0.327 0.000 0.800 129 E CB -0.215 29.350 29.700 -0.225 0.000 0.746 129 E HN 0.697 nan 8.360 nan 0.000 0.452 130 S N 0.332 115.825 115.700 -0.344 0.000 2.871 130 S HA 0.105 4.575 4.470 0.000 0.000 0.254 130 S C 0.993 175.333 174.600 -0.433 0.000 1.088 130 S CA -0.088 57.917 58.200 -0.325 0.000 1.166 130 S CB -0.503 62.561 63.200 -0.227 0.000 0.826 130 S HN 0.259 nan 8.310 nan 0.000 0.471 131 M N -0.353 118.850 119.600 -0.661 0.000 2.801 131 M HA -0.261 4.219 4.480 0.000 0.000 0.148 131 M C 1.380 177.077 176.300 -1.004 0.000 0.695 131 M CA 1.923 56.580 55.300 -1.072 0.000 0.559 131 M CB -2.557 29.523 32.600 -0.866 0.000 2.057 131 M HN 0.780 nan 8.290 nan 0.000 0.278 132 T N -2.648 111.552 114.554 -0.590 0.000 3.086 132 T HA 0.159 4.509 4.350 0.000 0.000 0.250 132 T C 0.723 175.277 174.700 -0.243 0.000 1.074 132 T CA -0.158 61.712 62.100 -0.383 0.000 0.988 132 T CB 0.199 68.897 68.868 -0.283 0.000 0.988 132 T HN 0.345 nan 8.240 nan 0.000 0.530 133 Q N 1.473 121.143 119.800 -0.217 0.000 2.454 133 Q HA 0.242 4.582 4.340 0.000 0.000 0.247 133 Q C 1.111 177.171 176.000 0.101 0.000 1.028 133 Q CA 0.072 55.861 55.803 -0.022 0.000 0.910 133 Q CB 0.986 29.756 28.738 0.053 0.000 1.276 133 Q HN 0.357 nan 8.270 nan 0.000 0.489 134 K N 0.130 120.587 120.400 0.095 0.000 2.032 134 K HA -0.113 4.208 4.320 0.000 0.000 0.209 134 K C 1.052 177.753 176.600 0.169 0.000 1.048 134 K CA 1.691 58.044 56.287 0.110 0.000 0.927 134 K CB 0.039 32.573 32.500 0.057 0.000 0.712 134 K HN 0.818 nan 8.250 nan 0.000 0.441 135 T N -2.836 111.801 114.554 0.138 0.000 2.883 135 T HA 0.610 4.960 4.350 0.000 0.000 0.296 135 T C -0.070 174.598 174.700 -0.053 0.000 1.117 135 T CA -0.910 61.199 62.100 0.014 0.000 1.006 135 T CB 2.281 71.142 68.868 -0.012 0.000 1.191 135 T HN 0.127 nan 8.240 nan 0.000 0.508 136 G N -0.045 108.576 108.800 -0.299 0.000 2.644 136 G HA2 0.746 4.706 3.960 0.000 0.000 0.307 136 G HA3 0.746 4.706 3.960 0.000 0.000 0.307 136 G C -1.225 173.446 174.900 -0.382 0.000 1.250 136 G CA -1.195 43.657 45.100 -0.414 0.000 0.996 136 G HN 0.898 nan 8.290 nan 0.000 0.489 137 I N 0.324 120.624 120.570 -0.450 0.000 2.447 137 I HA 0.380 4.551 4.170 0.000 0.000 0.287 137 I C -0.494 175.485 176.117 -0.231 0.000 1.023 137 I CA -0.911 60.263 61.300 -0.210 0.000 1.083 137 I CB 2.020 40.022 38.000 0.004 0.000 1.245 137 I HN 0.284 nan 8.210 nan 0.000 0.434 138 V N 5.977 125.827 119.914 -0.107 0.000 2.769 138 V HA 0.843 4.963 4.120 0.000 0.000 0.312 138 V C -0.245 175.875 176.094 0.043 0.000 1.058 138 V CA 0.059 62.375 62.300 0.028 0.000 0.952 138 V CB 2.150 34.073 31.823 0.168 0.000 1.019 138 V HN 0.916 nan 8.190 nan 0.000 0.445 139 S N 3.379 119.117 115.700 0.064 0.000 2.638 139 S HA 1.029 5.499 4.470 0.000 0.000 0.274 139 S C -0.415 174.185 174.600 -0.001 0.000 1.157 139 S CA -0.155 58.049 58.200 0.006 0.000 0.826 139 S CB 1.633 64.825 63.200 -0.013 0.000 1.139 139 S HN 2.151 nan 8.310 nan 0.000 0.474 140 G N -0.422 108.321 108.800 -0.095 0.000 2.336 140 G HA2 0.413 4.373 3.960 0.000 0.000 0.300 140 G HA3 0.413 4.373 3.960 0.000 0.000 0.300 140 G C -1.267 173.514 174.900 -0.198 0.000 1.375 140 G CA -0.847 44.206 45.100 -0.078 0.000 0.885 140 G HN 0.611 nan 8.290 nan 0.000 0.599 141 F N 1.603 121.551 119.950 -0.003 0.000 2.639 141 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 141 F C 1.791 177.591 175.800 0.000 0.000 1.109 141 F CA 0.276 58.273 58.000 -0.004 0.000 1.335 141 F CB 0.752 39.745 39.000 -0.012 0.000 1.014 141 F HN 0.660 nan 8.300 nan 0.000 0.537 142 G N 0.322 109.201 108.800 0.131 0.000 2.653 142 G HA2 0.228 4.189 3.960 0.000 0.000 0.265 142 G HA3 0.228 4.189 3.960 0.000 0.000 0.265 142 G C 0.074 175.008 174.900 0.058 0.000 1.237 142 G CA -0.767 44.386 45.100 0.089 0.000 0.946 142 G HN 0.156 nan 8.290 nan 0.000 0.522 143 R N -1.084 119.436 120.500 0.032 0.000 2.619 143 R HA 0.024 4.364 4.340 0.000 0.000 0.268 143 R C 1.414 177.712 176.300 -0.003 0.000 0.990 143 R CA 0.674 56.768 56.100 -0.010 0.000 1.092 143 R CB 0.288 30.561 30.300 -0.046 0.000 0.935 143 R HN 0.562 nan 8.270 nan 0.000 0.415 144 T N 2.057 116.601 114.554 -0.017 0.000 3.067 144 T HA -0.023 4.327 4.350 0.000 0.000 0.261 144 T C 0.252 175.028 174.700 0.127 0.000 1.110 144 T CA 0.696 62.825 62.100 0.047 0.000 1.113 144 T CB 0.056 68.968 68.868 0.073 0.000 0.917 144 T HN 0.768 nan 8.240 nan 0.000 0.499 148 K N 0.754 121.137 120.400 -0.028 0.000 2.358 148 K HA 0.273 4.594 4.320 0.000 0.000 0.197 148 K C 0.578 177.042 176.600 -0.228 0.000 1.025 148 K CA 0.314 56.566 56.287 -0.057 0.000 1.104 148 K CB 1.406 33.950 32.500 0.073 0.000 0.855 148 K HN 0.101 nan 8.250 nan 0.000 0.531 149 G N 0.726 109.134 108.800 -0.654 0.000 2.563 149 G HA2 0.223 4.184 3.960 0.000 0.000 0.283 149 G HA3 0.223 4.184 3.960 0.000 0.000 0.283 149 G C -0.346 174.416 174.900 -0.229 0.000 1.309 149 G CA -0.461 44.278 45.100 -0.602 0.000 1.022 149 G HN 0.087 nan 8.290 nan 0.000 0.501 150 R N -0.897 119.527 120.500 -0.126 0.000 2.546 150 R HA 0.312 4.652 4.340 0.000 0.000 0.266 150 R C 0.715 176.998 176.300 -0.028 0.000 1.086 150 R CA -0.261 55.811 56.100 -0.047 0.000 1.160 150 R CB 0.467 30.762 30.300 -0.008 0.000 1.138 150 R HN 0.578 nan 8.270 nan 0.000 0.567 151 Q N -0.139 119.668 119.800 0.012 0.000 2.454 151 Q HA 0.087 4.428 4.340 0.000 0.000 0.247 151 Q C -0.242 175.801 176.000 0.071 0.000 1.028 151 Q CA 0.175 56.006 55.803 0.047 0.000 0.910 151 Q CB 1.030 29.810 28.738 0.069 0.000 1.276 151 Q HN 0.401 nan 8.270 nan 0.000 0.489 152 S N -0.018 115.747 115.700 0.107 0.000 2.564 152 S HA 0.050 4.520 4.470 0.000 0.000 0.278 152 S C 0.980 175.714 174.600 0.223 0.000 1.333 152 S CA -0.227 58.050 58.200 0.128 0.000 1.048 152 S CB 0.529 63.781 63.200 0.087 0.000 0.900 152 S HN 0.713 nan 8.310 nan 0.000 0.505 153 T N 2.350 117.008 114.554 0.173 0.000 3.081 153 T HA 0.266 4.617 4.350 0.000 0.000 0.250 153 T C 0.499 175.375 174.700 0.293 0.000 1.100 153 T CA -0.018 62.199 62.100 0.196 0.000 1.038 153 T CB 0.046 68.974 68.868 0.099 0.000 0.962 153 T HN 0.376 nan 8.240 nan 0.000 0.516 154 R N 1.239 121.861 120.500 0.202 0.000 2.445 154 R HA 0.504 4.844 4.340 0.000 0.000 0.308 154 R C -0.839 175.324 176.300 -0.228 0.000 0.961 154 R CA -1.084 55.062 56.100 0.076 0.000 0.862 154 R CB 1.795 32.099 30.300 0.007 0.000 1.144 154 R HN 0.233 nan 8.270 nan 0.000 0.447 155 L N 2.767 123.652 121.223 -0.564 0.000 2.455 155 L HA 0.171 4.512 4.340 0.000 0.000 0.272 155 L C -0.372 176.220 176.870 -0.464 0.000 1.174 155 L CA 0.885 55.095 54.840 -1.050 0.000 0.869 155 L CB 0.204 41.689 42.059 -0.957 0.000 1.130 155 L HN 0.439 nan 8.230 nan 0.000 0.474 156 K N 6.315 126.486 120.400 -0.382 0.000 2.340 156 K HA 0.699 5.020 4.320 0.000 0.000 0.244 156 K C -0.825 175.687 176.600 -0.147 0.000 0.973 156 K CA -0.781 55.389 56.287 -0.196 0.000 0.828 156 K CB 2.129 34.556 32.500 -0.122 0.000 1.226 156 K HN 0.782 nan 8.250 nan 0.000 0.437 157 M N 1.125 120.669 119.600 -0.092 0.000 2.518 157 M HA 0.643 5.123 4.480 0.000 0.000 0.300 157 M C -1.905 174.380 176.300 -0.025 0.000 1.175 157 M CA -1.139 54.129 55.300 -0.053 0.000 0.890 157 M CB 1.923 34.490 32.600 -0.055 0.000 1.710 157 M HN 0.509 nan 8.290 nan 0.000 0.453 158 L N 1.664 122.882 121.223 -0.008 0.000 2.464 158 L HA 0.532 4.872 4.340 0.000 0.000 0.266 158 L C -1.284 175.582 176.870 -0.006 0.000 0.965 158 L CA 0.014 54.855 54.840 0.001 0.000 0.833 158 L CB 2.490 44.560 42.059 0.017 0.000 1.296 158 L HN 0.976 nan 8.230 nan 0.000 0.405 159 E N 3.413 123.611 120.200 -0.003 0.000 2.180 159 E HA 0.512 4.862 4.350 0.000 0.000 0.283 159 E C -1.119 175.469 176.600 -0.019 0.000 1.061 159 E CA -0.497 55.893 56.400 -0.016 0.000 0.861 159 E CB 0.844 30.547 29.700 0.004 0.000 1.056 159 E HN 0.538 nan 8.360 nan 0.000 0.407 160 V N 2.817 122.695 119.914 -0.059 0.000 2.409 160 V HA 0.535 4.655 4.120 0.000 0.000 0.291 160 V C -2.567 173.473 176.094 -0.091 0.000 1.020 160 V CA -2.876 59.400 62.300 -0.041 0.000 0.848 160 V CB 1.107 32.925 31.823 -0.008 0.000 0.990 160 V HN 0.551 nan 8.190 nan 0.000 0.430 161 P HA 0.197 nan 4.420 nan 0.000 0.269 161 P C -0.880 176.395 177.300 -0.043 0.000 1.209 161 P CA 0.229 63.322 63.100 -0.012 0.000 0.776 161 P CB 0.132 31.856 31.700 0.040 0.000 0.876 162 Y N 0.730 121.045 120.300 0.026 0.000 2.425 162 Y HA 0.168 4.718 4.550 0.000 0.000 0.331 162 Y C 0.795 176.672 175.900 -0.038 0.000 1.157 162 Y CA 0.403 58.507 58.100 0.006 0.000 1.372 162 Y CB 0.316 38.740 38.460 -0.059 0.000 1.253 162 Y HN 0.046 nan 8.280 nan 0.000 0.536 163 V N 4.087 124.052 119.914 0.085 0.000 2.398 163 V HA 0.062 4.183 4.120 0.000 0.000 0.286 163 V C -0.260 175.776 176.094 -0.097 0.000 1.026 163 V CA -1.272 60.961 62.300 -0.111 0.000 0.868 163 V CB 1.388 32.956 31.823 -0.426 0.000 0.982 163 V HN 0.770 nan 8.190 nan 0.000 0.443 164 D N 3.475 123.814 120.400 -0.101 0.000 2.877 164 D HA -0.143 4.498 4.640 0.000 0.000 0.220 164 D C 1.409 177.659 176.300 -0.084 0.000 1.089 164 D CA 0.723 54.676 54.000 -0.079 0.000 0.811 164 D CB 0.575 41.334 40.800 -0.068 0.000 1.162 164 D HN 0.545 nan 8.370 nan 0.000 0.513 165 R N 3.198 123.670 120.500 -0.047 0.000 2.091 165 R HA -0.254 4.087 4.340 0.000 0.000 0.238 165 R C 1.702 177.993 176.300 -0.016 0.000 1.136 165 R CA 1.882 57.969 56.100 -0.022 0.000 0.959 165 R CB -0.179 30.111 30.300 -0.016 0.000 0.856 165 R HN 0.603 nan 8.270 nan 0.000 0.437 166 N N -0.425 118.264 118.700 -0.019 0.000 2.106 166 N HA -0.104 4.636 4.740 0.000 0.000 0.188 166 N C 1.403 176.918 175.510 0.008 0.000 1.029 166 N CA 2.033 55.082 53.050 -0.003 0.000 0.848 166 N CB -0.030 38.453 38.487 -0.005 0.000 1.007 166 N HN 0.112 nan 8.380 nan 0.000 0.423 167 S N -0.702 114.992 115.700 -0.010 0.000 2.368 167 S HA -0.152 4.318 4.470 0.000 0.000 0.224 167 S C 2.298 176.930 174.600 0.053 0.000 1.029 167 S CA 1.009 59.221 58.200 0.021 0.000 0.988 167 S CB -0.913 62.280 63.200 -0.012 0.000 0.838 167 S HN 0.621 nan 8.310 nan 0.000 0.462 168 c N 2.420 120.994 118.600 -0.044 0.000 2.413 168 c HA -0.084 4.486 4.570 0.000 0.000 0.277 168 c C 2.504 176.660 174.090 0.111 0.000 1.265 168 c CA 1.006 57.344 56.329 0.015 0.000 1.752 168 c CB -1.139 41.329 42.510 -0.070 0.000 1.998 168 c HN 0.528 nan 8.230 nan 0.000 0.489 169 K N 0.068 120.514 120.400 0.076 0.000 2.103 169 K HA -0.041 4.279 4.320 0.000 0.000 0.204 169 K C 1.936 178.592 176.600 0.093 0.000 1.052 169 K CA 1.211 57.551 56.287 0.089 0.000 0.945 169 K CB -0.275 32.263 32.500 0.063 0.000 0.722 169 K HN 0.520 nan 8.250 nan 0.000 0.443 170 L N 1.185 122.458 121.223 0.083 0.000 2.012 170 L HA -0.215 4.125 4.340 0.000 0.000 0.210 170 L C 2.644 179.572 176.870 0.096 0.000 1.073 170 L CA 1.637 56.524 54.840 0.077 0.000 0.748 170 L CB -0.717 41.383 42.059 0.069 0.000 0.891 170 L HN 0.278 nan 8.230 nan 0.000 0.431 171 S N -1.891 113.897 115.700 0.145 0.000 2.474 171 S HA -0.080 4.390 4.470 0.000 0.000 0.235 171 S C 1.143 175.827 174.600 0.141 0.000 0.997 171 S CA 0.381 58.672 58.200 0.151 0.000 0.949 171 S CB -0.205 63.149 63.200 0.257 0.000 0.766 171 S HN 0.276 nan 8.310 nan 0.000 0.517 172 S N 0.412 116.210 115.700 0.164 0.000 2.480 172 S HA 0.484 4.954 4.470 0.000 0.000 0.286 172 S C 0.704 175.394 174.600 0.150 0.000 1.180 172 S CA -0.698 57.630 58.200 0.214 0.000 1.075 172 S CB 1.237 64.614 63.200 0.295 0.000 0.996 172 S HN 0.368 nan 8.310 nan 0.000 0.487 173 S N 3.708 119.494 115.700 0.144 0.000 2.562 173 S HA 0.254 4.725 4.470 0.000 0.000 0.221 173 S C -0.362 174.005 174.600 -0.388 0.000 0.975 173 S CA 0.261 58.391 58.200 -0.116 0.000 0.918 173 S CB -0.199 62.895 63.200 -0.175 0.000 0.772 173 S HN 0.660 nan 8.310 nan 0.000 0.531 174 F N 0.176 120.159 119.950 0.055 0.000 2.577 174 F HA 0.492 5.016 4.527 -0.004 0.000 0.318 174 F C 0.045 175.890 175.800 0.076 0.000 1.065 174 F CA -1.381 56.595 58.000 -0.041 0.000 0.929 174 F CB 0.904 39.719 39.000 -0.309 0.000 1.237 174 F HN -0.094 nan 8.300 nan 0.000 0.468 175 I N 4.087 124.770 120.570 0.188 0.000 2.683 175 I HA 0.059 4.230 4.170 0.000 0.000 0.286 175 I C -0.750 175.534 176.117 0.279 0.000 1.175 175 I CA -0.000 61.400 61.300 0.167 0.000 1.429 175 I CB 0.187 38.237 38.000 0.084 0.000 1.371 175 I HN 0.261 nan 8.210 nan 0.000 0.569 176 I N 7.733 128.446 120.570 0.238 0.000 2.337 176 I HA 0.142 4.312 4.170 0.000 0.000 0.285 176 I C 0.842 177.042 176.117 0.139 0.000 1.041 176 I CA -0.325 61.115 61.300 0.232 0.000 1.199 176 I CB 0.206 38.309 38.000 0.172 0.000 1.370 176 I HN 0.552 nan 8.210 nan 0.000 0.470 177 T N 2.850 117.482 114.554 0.131 0.000 2.754 177 T HA 0.083 4.433 4.350 0.000 0.000 0.286 177 T C 1.309 176.026 174.700 0.028 0.000 0.997 177 T CA -0.416 61.720 62.100 0.060 0.000 0.982 177 T CB 0.950 69.832 68.868 0.024 0.000 1.027 177 T HN 0.605 nan 8.240 nan 0.000 0.529 178 Q N 0.834 120.623 119.800 -0.018 0.000 2.437 178 Q HA -0.113 4.228 4.340 0.000 0.000 0.210 178 Q C 0.596 176.551 176.000 -0.075 0.000 0.972 178 Q CA 1.239 57.016 55.803 -0.042 0.000 0.903 178 Q CB -0.549 28.154 28.738 -0.058 0.000 0.967 178 Q HN 0.672 nan 8.270 nan 0.000 0.486 179 N N 0.072 118.712 118.700 -0.100 0.000 2.276 179 N HA 0.258 4.998 4.740 0.000 0.000 0.212 179 N C -0.200 175.358 175.510 0.079 0.000 1.127 179 N CA 0.251 53.247 53.050 -0.089 0.000 0.834 179 N CB 0.368 38.711 38.487 -0.241 0.000 1.014 179 N HN 0.337 nan 8.380 nan 0.000 0.491 180 M N -0.132 119.525 119.600 0.096 0.000 2.631 180 M HA 0.470 4.951 4.480 0.000 0.000 0.288 180 M C -1.135 175.274 176.300 0.181 0.000 1.260 180 M CA -1.032 54.335 55.300 0.111 0.000 0.842 180 M CB 2.620 35.279 32.600 0.098 0.000 1.743 180 M HN -0.049 nan 8.290 nan 0.000 0.461 181 F N -1.072 118.887 119.950 0.015 0.000 2.692 181 F HA 0.906 5.434 4.527 0.001 0.000 0.320 181 F C -1.685 174.125 175.800 0.017 0.000 1.123 181 F CA -1.218 56.783 58.000 0.002 0.000 0.961 181 F CB 1.017 40.015 39.000 -0.003 0.000 1.383 181 F HN 0.565 nan 8.300 nan 0.000 0.483 182 c N 1.856 120.582 118.600 0.210 0.000 2.507 182 c HA 1.017 5.587 4.570 0.000 0.000 0.319 182 c C -0.067 174.118 174.090 0.158 0.000 1.208 182 c CA -0.296 56.076 56.329 0.073 0.000 1.619 182 c CB 0.448 42.935 42.510 -0.038 0.000 2.230 182 c HN 1.156 nan 8.230 nan 0.000 0.492 183 A N 1.655 124.569 122.820 0.155 0.000 2.612 183 A HA 1.013 5.333 4.320 0.000 0.000 0.293 183 A C -0.174 177.540 177.584 0.218 0.000 1.075 183 A CA 0.367 52.472 52.037 0.113 0.000 0.680 183 A CB 1.188 20.145 19.000 -0.071 0.000 1.279 183 A HN 2.514 nan 8.150 nan 0.000 0.411 184 G N -0.469 108.433 108.800 0.170 0.000 2.255 184 G HA2 0.355 4.315 3.960 0.000 0.000 0.216 184 G HA3 0.355 4.315 3.960 0.000 0.000 0.216 184 G C 1.087 176.132 174.900 0.242 0.000 1.307 184 G CA 0.809 46.031 45.100 0.204 0.000 1.162 184 G HN 2.292 nan 8.290 nan 0.000 0.494 185 T N -0.480 114.059 114.554 -0.025 0.000 2.771 185 T HA -0.279 4.071 4.350 0.000 0.000 0.262 185 T C 1.327 176.021 174.700 -0.009 0.000 1.027 185 T CA 2.456 64.541 62.100 -0.025 0.000 1.159 185 T CB -0.486 68.376 68.868 -0.010 0.000 0.844 185 T HN 0.823 nan 8.240 nan 0.000 0.478 186 K N 1.724 122.130 120.400 0.009 0.000 2.561 186 K HA -0.056 4.264 4.320 0.000 0.000 0.280 186 K C 0.143 176.749 176.600 0.011 0.000 0.975 186 K CA 0.242 56.538 56.287 0.014 0.000 1.024 186 K CB 0.188 32.703 32.500 0.025 0.000 0.883 186 K HN 0.430 nan 8.250 nan 0.000 0.496 187 Q N 3.769 123.575 119.800 0.010 0.000 3.027 187 Q HA 0.072 4.413 4.340 0.000 0.000 0.260 187 Q C -1.064 174.949 176.000 0.021 0.000 1.379 187 Q CA 0.373 56.183 55.803 0.012 0.000 1.038 187 Q CB 0.331 29.073 28.738 0.007 0.000 1.578 187 Q HN 0.462 nan 8.270 nan 0.000 0.571 188 E N 1.239 121.455 120.200 0.027 0.000 2.311 188 E HA 0.344 4.695 4.350 0.000 0.000 0.281 188 E C -1.516 175.111 176.600 0.045 0.000 0.905 188 E CA -0.437 55.984 56.400 0.035 0.000 0.778 188 E CB 1.819 31.538 29.700 0.033 0.000 1.240 188 E HN 0.174 nan 8.360 nan 0.000 0.410 189 D N 0.512 120.942 120.400 0.049 0.000 2.725 189 D HA 0.492 5.132 4.640 0.000 0.000 0.292 189 D C -1.368 174.969 176.300 0.061 0.000 1.288 189 D CA -0.302 53.734 54.000 0.061 0.000 0.784 189 D CB 1.565 42.389 40.800 0.039 0.000 1.308 189 D HN 0.434 nan 8.370 nan 0.000 0.429 190 A N -0.173 122.689 122.820 0.069 0.000 2.267 190 A HA 0.719 5.039 4.320 0.000 0.000 0.271 190 A C 0.086 177.685 177.584 0.025 0.000 1.131 190 A CA -0.035 52.035 52.037 0.055 0.000 0.818 190 A CB 0.528 19.558 19.000 0.051 0.000 1.118 190 A HN 0.674 nan 8.150 nan 0.000 0.501 191 c N -2.088 116.527 118.600 0.025 0.000 3.293 191 c HA 0.479 5.049 4.570 0.000 0.000 0.362 191 c C -0.434 173.678 174.090 0.036 0.000 1.539 191 c CA -0.511 55.833 56.329 0.024 0.000 1.201 191 c CB 0.787 43.313 42.510 0.026 0.000 1.770 191 c HN 1.026 nan 8.230 nan 0.000 0.440 192 Q N 0.430 120.252 119.800 0.037 0.000 2.286 192 Q HA 0.382 4.723 4.340 0.000 0.000 0.290 192 Q C 1.123 177.163 176.000 0.066 0.000 1.049 192 Q CA 1.870 57.707 55.803 0.056 0.000 0.923 192 Q CB 0.281 29.045 28.738 0.043 0.000 1.183 192 Q HN 1.603 nan 8.270 nan 0.000 0.383 193 G N 3.861 112.715 108.800 0.089 0.000 2.258 193 G HA2 -0.234 3.727 3.960 0.000 0.000 0.233 193 G HA3 -0.234 3.727 3.960 0.000 0.000 0.233 193 G C 0.448 175.392 174.900 0.074 0.000 1.006 193 G CA 0.235 45.388 45.100 0.088 0.000 0.620 193 G HN 0.746 nan 8.290 nan 0.000 0.511 194 D N 1.330 121.773 120.400 0.072 0.000 2.347 194 D HA 0.170 4.811 4.640 0.000 0.000 0.215 194 D C 1.442 177.777 176.300 0.058 0.000 0.976 194 D CA 0.844 54.884 54.000 0.066 0.000 0.884 194 D CB -0.005 40.831 40.800 0.060 0.000 0.915 194 D HN 0.412 nan 8.370 nan 0.000 0.526 195 S N -0.524 115.217 115.700 0.068 0.000 2.558 195 S HA 0.262 4.732 4.470 0.000 0.000 0.291 195 S C 1.581 176.168 174.600 -0.022 0.000 1.306 195 S CA 0.726 58.971 58.200 0.074 0.000 1.056 195 S CB 0.857 64.178 63.200 0.202 0.000 0.836 195 S HN 0.457 nan 8.310 nan 0.000 0.504 196 G N 1.836 110.612 108.800 -0.039 0.000 2.184 196 G HA2 -0.199 3.761 3.960 0.000 0.000 0.264 196 G HA3 -0.199 3.761 3.960 0.000 0.000 0.264 196 G C 0.411 175.317 174.900 0.011 0.000 0.975 196 G CA 0.037 45.094 45.100 -0.072 0.000 0.642 196 G HN 1.126 nan 8.290 nan 0.000 0.536 197 G N 0.176 109.009 108.800 0.054 0.000 2.580 197 G HA2 0.642 4.602 3.960 0.000 0.000 0.278 197 G HA3 0.642 4.602 3.960 0.000 0.000 0.278 197 G C -2.100 172.896 174.900 0.159 0.000 1.212 197 G CA -0.561 44.600 45.100 0.101 0.000 0.939 197 G HN 0.259 nan 8.290 nan 0.000 0.513 198 P HA 0.120 nan 4.420 nan 0.000 0.281 198 P C -0.918 176.513 177.300 0.219 0.000 1.252 198 P CA -0.011 63.209 63.100 0.200 0.000 0.778 198 P CB 0.988 32.826 31.700 0.230 0.000 0.895 199 H N 3.926 123.077 119.070 0.135 0.000 2.638 199 H HA 0.410 4.967 4.556 0.001 0.000 0.317 199 H C -1.005 174.369 175.328 0.077 0.000 1.006 199 H CA -0.633 55.458 56.048 0.071 0.000 1.222 199 H CB 1.003 30.753 29.762 -0.019 0.000 1.419 199 H HN 0.192 nan 8.280 nan 0.000 0.489 200 V N 2.805 122.658 119.914 -0.101 0.000 2.919 200 V HA 0.696 4.816 4.120 0.000 0.000 0.316 200 V C -0.211 175.877 176.094 -0.010 0.000 1.077 200 V CA -0.745 61.552 62.300 -0.004 0.000 0.977 200 V CB 1.892 33.661 31.823 -0.090 0.000 1.039 200 V HN 0.703 nan 8.190 nan 0.000 0.441 201 T N 2.879 117.509 114.554 0.126 0.000 2.861 201 T HA 0.514 4.864 4.350 0.000 0.000 0.287 201 T C -0.439 174.339 174.700 0.129 0.000 1.003 201 T CA -0.494 61.687 62.100 0.135 0.000 0.977 201 T CB 1.568 70.545 68.868 0.182 0.000 0.996 201 T HN 0.863 nan 8.240 nan 0.000 0.448 202 R N 2.371 122.875 120.500 0.007 0.000 2.297 202 R HA 0.524 4.865 4.340 0.000 0.000 0.308 202 R C -1.602 174.724 176.300 0.043 0.000 1.029 202 R CA -0.463 55.491 56.100 -0.244 0.000 0.929 202 R CB 0.497 30.507 30.300 -0.482 0.000 1.046 202 R HN 0.618 nan 8.270 nan 0.000 0.461 203 F N 4.506 124.437 119.950 -0.032 0.000 2.671 203 F HA 0.237 4.765 4.527 0.001 0.000 0.332 203 F C -0.441 175.419 175.800 0.101 0.000 1.189 203 F CA -0.589 57.461 58.000 0.084 0.000 0.988 203 F CB 0.903 40.024 39.000 0.201 0.000 1.258 203 F HN 0.649 nan 8.300 nan 0.000 0.471 204 K N 5.588 125.740 120.400 -0.414 0.000 3.257 204 K HA -0.246 4.074 4.320 0.000 0.000 0.270 204 K C -0.434 176.115 176.600 -0.085 0.000 0.984 204 K CA 1.126 57.255 56.287 -0.264 0.000 0.739 204 K CB -1.082 31.275 32.500 -0.239 0.000 1.351 204 K HN 0.892 nan 8.250 nan 0.000 0.463 205 D N -2.140 118.191 120.400 -0.116 0.000 3.079 205 D HA -0.131 4.509 4.640 0.000 0.000 0.214 205 D C -0.385 175.906 176.300 -0.015 0.000 1.145 205 D CA 1.986 55.952 54.000 -0.057 0.000 0.958 205 D CB -1.087 39.723 40.800 0.015 0.000 1.117 205 D HN 0.492 nan 8.370 nan 0.000 0.416 206 T N 0.266 114.777 114.554 -0.070 0.000 2.841 206 T HA 0.520 4.871 4.350 0.000 0.000 0.283 206 T C -0.345 174.222 174.700 -0.221 0.000 1.000 206 T CA -0.478 61.587 62.100 -0.057 0.000 0.977 206 T CB 1.348 70.211 68.868 -0.009 0.000 0.979 206 T HN -0.102 nan 8.240 nan 0.000 0.446 207 Y N 1.776 121.909 120.300 -0.279 0.000 2.331 207 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 207 Y C -0.468 175.089 175.900 -0.571 0.000 0.976 207 Y CA -1.192 56.701 58.100 -0.345 0.000 1.137 207 Y CB 0.783 38.914 38.460 -0.548 0.000 1.172 207 Y HN 0.551 nan 8.280 nan 0.000 0.478 208 F N 1.823 121.750 119.950 -0.038 0.000 2.458 208 F HA 0.481 5.008 4.527 0.000 0.000 0.336 208 F C -0.154 175.628 175.800 -0.030 0.000 1.114 208 F CA -1.351 56.635 58.000 -0.022 0.000 0.987 208 F CB 1.226 40.277 39.000 0.086 0.000 1.130 208 F HN 0.071 nan 8.300 nan 0.000 0.458 209 V N 2.531 122.519 119.914 0.124 0.000 2.540 209 V HA 0.037 4.157 4.120 0.000 0.000 0.297 209 V C 0.698 176.921 176.094 0.216 0.000 1.024 209 V CA 0.972 63.349 62.300 0.129 0.000 1.105 209 V CB 0.416 32.311 31.823 0.121 0.000 0.938 209 V HN 1.056 nan 8.190 nan 0.000 0.482 210 T N 0.476 115.202 114.554 0.286 0.000 2.969 210 T HA 0.486 4.837 4.350 0.000 0.000 0.258 210 T C 0.550 175.465 174.700 0.359 0.000 0.962 210 T CA 0.381 62.654 62.100 0.289 0.000 0.903 210 T CB 0.846 69.914 68.868 0.333 0.000 1.177 210 T HN 1.032 nan 8.240 nan 0.000 0.511 211 G N 0.541 109.583 108.800 0.404 0.000 2.608 211 G HA2 0.649 4.610 3.960 0.000 0.000 0.291 211 G HA3 0.649 4.610 3.960 0.000 0.000 0.291 211 G C -2.187 172.899 174.900 0.310 0.000 1.425 211 G CA -0.951 44.363 45.100 0.357 0.000 0.787 211 G HN 0.289 nan 8.290 nan 0.000 0.484 212 I N 0.486 121.211 120.570 0.258 0.000 2.498 212 I HA 0.310 4.480 4.170 0.000 0.000 0.290 212 I C 0.093 176.334 176.117 0.206 0.000 1.032 212 I CA -1.124 60.303 61.300 0.211 0.000 1.073 212 I CB 2.352 40.421 38.000 0.114 0.000 1.251 212 I HN 0.202 nan 8.210 nan 0.000 0.426 213 V N 5.015 125.045 119.914 0.193 0.000 2.475 213 V HA -0.043 4.077 4.120 0.000 0.000 0.292 213 V C 0.849 176.919 176.094 -0.039 0.000 1.003 213 V CA 0.794 63.083 62.300 -0.018 0.000 1.120 213 V CB 0.677 32.529 31.823 0.048 0.000 0.937 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 4.996 120.593 115.700 -0.170 0.000 3.066 214 S HA 0.352 4.822 4.470 0.000 0.000 0.235 214 S C -0.048 174.723 174.600 0.285 0.000 0.995 214 S CA 0.018 58.291 58.200 0.123 0.000 0.835 214 S CB 0.520 63.799 63.200 0.132 0.000 0.814 214 S HN 0.887 nan 8.310 nan 0.000 0.594 215 W N -0.308 120.923 121.300 -0.116 0.000 2.989 215 W HA 0.615 5.279 4.660 0.008 0.000 0.344 215 W C -0.769 175.636 176.519 -0.191 0.000 1.233 215 W CA -0.639 56.625 57.345 -0.135 0.000 1.187 215 W CB 0.372 29.735 29.460 -0.161 0.000 1.443 215 W HN 0.484 nan 8.180 nan 0.000 0.573 216 G N 0.478 109.400 108.800 0.205 0.000 2.579 216 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 216 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 216 G C -1.764 173.216 174.900 0.134 0.000 1.484 216 G CA -0.861 44.281 45.100 0.069 0.000 0.813 216 G HN 0.491 nan 8.290 nan 0.000 0.515 220 c N -0.066 118.544 118.600 0.017 0.000 2.441 220 c HA 0.739 5.309 4.570 0.000 0.000 0.318 220 c C 1.220 175.319 174.090 0.015 0.000 1.222 220 c CA 0.677 57.016 56.329 0.016 0.000 1.474 220 c CB 0.303 42.830 42.510 0.028 0.000 2.125 220 c HN 2.450 nan 8.230 nan 0.000 0.479 221 A N 2.336 125.159 122.820 0.005 0.000 2.790 221 A HA -0.229 4.091 4.320 0.000 0.000 0.277 221 A C 1.387 178.960 177.584 -0.019 0.000 1.435 221 A CA 1.709 53.745 52.037 -0.002 0.000 0.877 221 A CB -1.338 17.673 19.000 0.017 0.000 1.007 221 A HN 0.930 nan 8.150 nan 0.000 0.613 222 R N -0.879 119.605 120.500 -0.027 0.000 0.595 222 R HA 0.277 4.617 4.340 0.000 0.000 0.044 222 R C 2.027 178.285 176.300 -0.070 0.000 0.435 222 R CA 0.295 56.375 56.100 -0.033 0.000 2.175 222 R CB -0.980 29.308 30.300 -0.020 0.000 0.479 222 R HN 1.407 nan 8.270 nan 0.000 0.808 223 G N 1.275 109.974 108.800 -0.169 0.000 2.340 223 G HA2 -0.303 3.657 3.960 0.000 0.000 0.302 223 G HA3 -0.303 3.657 3.960 0.000 0.000 0.302 223 G C -0.051 174.665 174.900 -0.307 0.000 1.027 223 G CA 1.355 46.337 45.100 -0.196 0.000 0.695 223 G HN 0.212 nan 8.290 nan 0.000 0.541 224 K N -0.726 119.451 120.400 -0.371 0.000 2.316 224 K HA 0.634 4.954 4.320 0.000 0.000 0.251 224 K C -0.714 175.593 176.600 -0.489 0.000 0.934 224 K CA -0.803 55.288 56.287 -0.327 0.000 0.802 224 K CB 1.622 34.059 32.500 -0.105 0.000 1.171 224 K HN 0.170 nan 8.250 nan 0.000 0.426 225 Y N -0.964 119.326 120.300 -0.016 0.000 2.631 225 Y HA 0.532 5.082 4.550 -0.000 0.000 0.328 225 Y C 1.211 177.041 175.900 -0.116 0.000 1.118 225 Y CA -1.009 57.069 58.100 -0.035 0.000 1.206 225 Y CB 1.162 39.612 38.460 -0.017 0.000 1.337 225 Y HN 0.664 nan 8.280 nan 0.000 0.515 226 G N 1.444 110.291 108.800 0.079 0.000 2.372 226 G HA2 0.514 4.475 3.960 0.000 0.000 0.283 226 G HA3 0.514 4.475 3.960 0.000 0.000 0.283 226 G C -0.911 173.775 174.900 -0.356 0.000 1.177 226 G CA -0.436 44.571 45.100 -0.155 0.000 0.842 226 G HN 0.347 nan 8.290 nan 0.000 0.503 227 I N 1.721 121.810 120.570 -0.803 0.000 2.378 227 I HA 0.388 4.558 4.170 0.000 0.000 0.291 227 I C -0.974 174.525 176.117 -1.029 0.000 0.992 227 I CA -1.116 59.613 61.300 -0.952 0.000 1.154 227 I CB 1.054 38.057 38.000 -1.662 0.000 1.315 227 I HN 0.353 nan 8.210 nan 0.000 0.448 228 Y N 2.348 122.219 120.300 -0.714 0.000 2.499 228 Y HA 0.376 4.927 4.550 0.002 0.000 0.347 228 Y C 0.789 176.396 175.900 -0.487 0.000 0.987 228 Y CA -1.006 56.705 58.100 -0.648 0.000 1.044 228 Y CB 1.560 39.378 38.460 -1.071 0.000 1.245 228 Y HN 0.417 nan 8.280 nan 0.000 0.461 229 T N 2.547 117.082 114.554 -0.032 0.000 2.853 229 T HA 0.029 4.379 4.350 0.000 0.000 0.298 229 T C 0.186 175.038 174.700 0.255 0.000 0.978 229 T CA -0.408 61.756 62.100 0.108 0.000 1.152 229 T CB 0.067 68.989 68.868 0.090 0.000 0.914 229 T HN 0.407 nan 8.240 nan 0.000 0.539 230 K N 4.328 124.942 120.400 0.356 0.000 2.110 230 K HA 0.142 4.463 4.320 0.000 0.000 0.260 230 K C 1.156 177.978 176.600 0.370 0.000 1.126 230 K CA -0.307 56.235 56.287 0.426 0.000 1.005 230 K CB -0.292 32.372 32.500 0.274 0.000 1.336 230 K HN 0.398 nan 8.250 nan 0.000 0.369 231 V N 2.570 122.706 119.914 0.370 0.000 2.380 231 V HA -0.322 3.798 4.120 0.000 0.000 0.251 231 V C 2.365 178.615 176.094 0.260 0.000 1.063 231 V CA 2.511 65.019 62.300 0.346 0.000 1.055 231 V CB -0.796 31.194 31.823 0.279 0.000 0.657 231 V HN 0.943 nan 8.190 nan 0.000 0.455 232 T N -1.487 113.147 114.554 0.133 0.000 2.977 232 T HA -0.105 4.245 4.350 0.000 0.000 0.271 232 T C 1.641 176.334 174.700 -0.011 0.000 1.105 232 T CA 1.344 63.472 62.100 0.047 0.000 1.116 232 T CB -0.350 68.495 68.868 -0.038 0.000 0.878 232 T HN 0.505 nan 8.240 nan 0.000 0.509 233 A N -0.066 122.692 122.820 -0.104 0.000 2.169 233 A HA 0.442 4.763 4.320 0.000 0.000 0.212 233 A C 1.240 178.541 177.584 -0.471 0.000 1.153 233 A CA 0.079 51.898 52.037 -0.362 0.000 0.756 233 A CB -0.482 18.140 19.000 -0.630 0.000 0.813 233 A HN 0.544 nan 8.150 nan 0.000 0.471 234 F N -0.924 119.098 119.950 0.121 0.000 2.683 234 F HA 0.333 4.860 4.527 0.000 0.000 0.306 234 F C 1.278 177.240 175.800 0.269 0.000 1.102 234 F CA -0.407 57.717 58.000 0.206 0.000 1.244 234 F CB -0.082 39.010 39.000 0.152 0.000 1.029 234 F HN 0.042 nan 8.300 nan 0.000 0.545 235 L N -0.204 121.194 121.223 0.292 0.000 2.083 235 L HA -0.199 4.141 4.340 0.000 0.000 0.209 235 L C 2.246 179.250 176.870 0.224 0.000 1.083 235 L CA 1.537 56.520 54.840 0.237 0.000 0.752 235 L CB -0.428 41.723 42.059 0.152 0.000 0.899 235 L HN 0.076 nan 8.230 nan 0.000 0.433 236 K N -1.061 119.472 120.400 0.222 0.000 2.025 236 K HA -0.223 4.097 4.320 0.000 0.000 0.207 236 K C 1.901 178.641 176.600 0.232 0.000 1.049 236 K CA 1.693 58.091 56.287 0.186 0.000 0.933 236 K CB -0.345 32.248 32.500 0.155 0.000 0.714 236 K HN 0.249 nan 8.250 nan 0.000 0.438 237 W N 1.794 123.205 121.300 0.186 0.000 2.338 237 W HA -0.182 4.478 4.660 0.001 0.000 0.304 237 W C 1.499 178.097 176.519 0.131 0.000 1.212 237 W CA 1.492 58.959 57.345 0.202 0.000 1.264 237 W CB -0.068 29.629 29.460 0.394 0.000 1.142 237 W HN -0.046 nan 8.180 nan 0.000 0.512 238 I N 0.227 121.036 120.570 0.398 0.000 2.252 238 I HA -0.299 3.871 4.170 0.000 0.000 0.245 238 I C 2.103 178.176 176.117 -0.072 0.000 1.102 238 I CA 1.605 63.004 61.300 0.164 0.000 1.385 238 I CB -0.689 37.471 38.000 0.267 0.000 1.064 238 I HN -0.089 nan 8.210 nan 0.000 0.414 239 D N 0.864 121.260 120.400 -0.007 0.000 2.123 239 D HA -0.158 4.482 4.640 0.000 0.000 0.196 239 D C 2.328 178.544 176.300 -0.140 0.000 0.992 239 D CA 1.239 55.205 54.000 -0.058 0.000 0.833 239 D CB -0.200 40.602 40.800 0.002 0.000 0.954 239 D HN 0.300 nan 8.370 nan 0.000 0.455 240 R N 0.601 121.002 120.500 -0.165 0.000 2.070 240 R HA -0.070 4.270 4.340 0.000 0.000 0.232 240 R C 2.563 178.669 176.300 -0.323 0.000 1.138 240 R CA 1.430 57.400 56.100 -0.217 0.000 0.936 240 R CB -0.318 29.852 30.300 -0.218 0.000 0.839 240 R HN 0.054 nan 8.270 nan 0.000 0.429 241 S N 1.112 116.498 115.700 -0.523 0.000 2.387 241 S HA -0.177 4.293 4.470 0.000 0.000 0.230 241 S C 1.862 176.179 174.600 -0.471 0.000 1.035 241 S CA 1.487 59.355 58.200 -0.552 0.000 1.014 241 S CB -0.173 62.509 63.200 -0.862 0.000 0.836 241 S HN 0.300 nan 8.310 nan 0.000 0.466 242 M N 0.583 119.844 119.600 -0.565 0.000 2.630 242 M HA 0.038 4.519 4.480 0.000 0.000 0.254 242 M C 1.506 177.584 176.300 -0.369 0.000 1.092 242 M CA 0.880 55.654 55.300 -0.877 0.000 1.087 242 M CB -0.211 31.970 32.600 -0.698 0.000 1.453 242 M HN 0.186 nan 8.290 nan 0.000 0.509 243 K N -0.076 120.199 120.400 -0.209 0.000 2.367 243 K HA 0.167 4.488 4.320 0.000 0.000 0.194 243 K C 0.910 177.486 176.600 -0.039 0.000 1.027 243 K CA 0.696 56.933 56.287 -0.083 0.000 1.075 243 K CB 0.411 32.866 32.500 -0.075 0.000 0.845 243 K HN 0.363 nan 8.250 nan 0.000 0.529 244 T N 0.000 114.530 114.554 -0.040 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 244 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658