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 1nfy_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 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 0.000 176.079 176.117 -0.064 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 5.507 125.393 119.914 -0.046 0.000 2.406 17 V HA 0.777 4.893 4.120 -0.006 0.000 0.272 17 V C 1.021 177.091 176.094 -0.040 0.000 1.043 17 V CA 0.961 63.223 62.300 -0.063 0.000 0.915 17 V CB 0.613 32.431 31.823 -0.009 0.000 0.988 17 V HN 1.176 nan 8.190 nan 0.000 0.466 18 G N 4.176 112.941 108.800 -0.058 0.000 2.525 18 G HA2 0.295 4.252 3.960 -0.006 0.000 0.248 18 G HA3 0.295 4.252 3.960 -0.006 0.000 0.248 18 G C 0.618 175.498 174.900 -0.033 0.000 1.238 18 G CA -0.271 44.813 45.100 -0.027 0.000 0.926 18 G HN 2.342 nan 8.290 nan 0.000 0.574 19 G N -1.935 106.853 108.800 -0.019 0.000 2.645 19 G HA2 0.270 4.227 3.960 -0.006 0.000 0.246 19 G HA3 0.270 4.227 3.960 -0.006 0.000 0.246 19 G C -0.154 174.727 174.900 -0.032 0.000 1.322 19 G CA 1.167 46.253 45.100 -0.024 0.000 0.898 19 G HN 1.658 nan 8.290 nan 0.000 0.573 20 Q N -0.498 119.278 119.800 -0.041 0.000 2.605 20 Q HA 0.484 4.821 4.340 -0.006 0.000 0.296 20 Q C -0.451 175.508 176.000 -0.068 0.000 1.056 20 Q CA -0.862 54.914 55.803 -0.045 0.000 0.778 20 Q CB 1.727 30.445 28.738 -0.034 0.000 1.497 20 Q HN 0.720 nan 8.270 nan 0.000 0.443 21 E N 0.356 120.515 120.200 -0.069 0.000 2.373 21 E HA 0.142 4.489 4.350 -0.006 0.000 0.267 21 E C -0.719 175.821 176.600 -0.101 0.000 1.032 21 E CA -0.174 56.172 56.400 -0.092 0.000 0.889 21 E CB 0.796 30.454 29.700 -0.071 0.000 0.984 21 E HN 0.381 nan 8.360 nan 0.000 0.425 22 c N 5.053 123.570 118.600 -0.138 0.000 2.627 22 c HA 0.124 4.690 4.570 -0.006 0.000 0.404 22 c C 0.585 174.601 174.090 -0.123 0.000 1.340 22 c CA -0.669 55.573 56.329 -0.145 0.000 1.758 22 c CB -0.670 41.722 42.510 -0.197 0.000 2.501 22 c HN 0.511 nan 8.230 nan 0.000 0.588 23 K N 1.892 122.229 120.400 -0.105 0.000 2.120 23 K HA 0.142 4.459 4.320 -0.006 0.000 0.245 23 K C 0.085 176.623 176.600 -0.103 0.000 1.024 23 K CA -0.369 55.867 56.287 -0.085 0.000 0.906 23 K CB 0.343 32.804 32.500 -0.065 0.000 1.051 23 K HN 0.617 nan 8.250 nan 0.000 0.491 24 D N 0.330 120.681 120.400 -0.081 0.000 2.662 24 D HA 0.012 4.648 4.640 -0.006 0.000 0.237 24 D C 0.987 177.219 176.300 -0.113 0.000 1.154 24 D CA 1.881 55.830 54.000 -0.085 0.000 0.861 24 D CB -0.059 40.706 40.800 -0.058 0.000 1.146 24 D HN 0.671 nan 8.370 nan 0.000 0.518 25 G N 3.472 112.182 108.800 -0.150 0.000 2.168 25 G HA2 -0.364 3.593 3.960 -0.006 0.000 0.263 25 G HA3 -0.364 3.593 3.960 -0.006 0.000 0.263 25 G C 1.014 175.741 174.900 -0.288 0.000 0.977 25 G CA 0.614 45.594 45.100 -0.200 0.000 0.659 25 G HN 0.606 nan 8.290 nan 0.000 0.533 26 E N -1.135 118.895 120.200 -0.282 0.000 2.158 26 E HA 0.065 4.411 4.350 -0.006 0.000 0.191 26 E C 0.877 177.150 176.600 -0.545 0.000 0.982 26 E CA 1.158 57.364 56.400 -0.324 0.000 0.823 26 E CB 0.055 29.634 29.700 -0.202 0.000 0.766 26 E HN 0.549 nan 8.360 nan 0.000 0.468 27 c N 1.706 119.945 118.600 -0.601 0.000 3.163 27 c HA 0.240 4.807 4.570 -0.006 0.000 0.228 27 c C -1.565 171.940 174.090 -0.973 0.000 1.593 27 c CA -1.135 54.689 56.329 -0.841 0.000 1.489 27 c CB 0.047 42.324 42.510 -0.390 0.000 2.294 27 c HN 0.296 nan 8.230 nan 0.000 0.508 28 P HA -0.093 nan 4.420 nan 0.000 0.226 28 P C 0.771 177.792 177.300 -0.466 0.000 1.153 28 P CA 1.309 63.987 63.100 -0.703 0.000 0.777 28 P CB -0.010 31.336 31.700 -0.591 0.000 0.794 29 W N -0.389 120.861 121.300 -0.084 0.000 3.256 29 W HA 0.387 5.043 4.660 -0.006 0.000 0.269 29 W C 0.629 177.145 176.519 -0.006 0.000 1.310 29 W CA -0.705 56.609 57.345 -0.052 0.000 1.673 29 W CB -1.550 27.875 29.460 -0.059 0.000 1.115 29 W HN -0.102 nan 8.180 nan 0.000 0.686 30 Q N 2.513 122.337 119.800 0.039 0.000 2.297 30 Q HA 0.486 4.823 4.340 -0.006 0.000 0.267 30 Q C -0.394 175.676 176.000 0.116 0.000 1.006 30 Q CA 0.195 56.063 55.803 0.108 0.000 0.896 30 Q CB 0.971 29.724 28.738 0.024 0.000 1.186 30 Q HN 0.235 nan 8.270 nan 0.000 0.392 31 A N 3.973 126.874 122.820 0.135 0.000 2.380 31 A HA 0.771 5.087 4.320 -0.006 0.000 0.315 31 A C -1.788 175.851 177.584 0.091 0.000 1.101 31 A CA -0.752 51.351 52.037 0.109 0.000 0.771 31 A CB 1.329 20.392 19.000 0.105 0.000 1.287 31 A HN 0.697 nan 8.150 nan 0.000 0.436 32 L N 1.874 123.120 121.223 0.038 0.000 2.376 32 L HA 0.553 4.889 4.340 -0.006 0.000 0.275 32 L C -1.185 175.606 176.870 -0.131 0.000 0.987 32 L CA -0.259 54.550 54.840 -0.052 0.000 0.828 32 L CB 1.405 43.386 42.059 -0.130 0.000 1.249 32 L HN 0.634 nan 8.230 nan 0.000 0.409 33 L N 6.443 127.486 121.223 -0.300 0.000 2.319 33 L HA 0.464 4.801 4.340 -0.006 0.000 0.280 33 L C -0.075 176.460 176.870 -0.558 0.000 1.099 33 L CA -0.393 54.181 54.840 -0.443 0.000 0.828 33 L CB 0.713 42.228 42.059 -0.906 0.000 1.150 33 L HN 0.629 nan 8.230 nan 0.000 0.442 34 I N 0.261 120.769 120.570 -0.104 0.000 2.569 34 I HA 0.511 4.678 4.170 -0.006 0.000 0.296 34 I C -0.376 175.979 176.117 0.396 0.000 1.028 34 I CA -0.974 60.377 61.300 0.087 0.000 1.082 34 I CB 1.875 39.902 38.000 0.044 0.000 1.264 34 I HN 0.522 nan 8.210 nan 0.000 0.429 35 N N 3.729 122.706 118.700 0.462 0.000 2.405 35 N HA 0.122 4.859 4.740 -0.006 0.000 0.269 35 N C 0.786 176.410 175.510 0.190 0.000 1.249 35 N CA -0.479 52.786 53.050 0.359 0.000 0.974 35 N CB 0.212 38.821 38.487 0.203 0.000 1.204 35 N HN 0.707 nan 8.380 nan 0.000 0.565 36 E N -0.672 119.605 120.200 0.129 0.000 2.233 36 E HA -0.229 4.118 4.350 -0.006 0.000 0.199 36 E C -0.101 176.535 176.600 0.059 0.000 1.004 36 E CA 1.290 57.736 56.400 0.077 0.000 0.819 36 E CB -0.399 29.331 29.700 0.050 0.000 0.738 36 E HN 0.636 nan 8.360 nan 0.000 0.478 37 E N 0.737 120.976 120.200 0.065 0.000 2.419 37 E HA 0.099 4.445 4.350 -0.006 0.000 0.190 37 E C -0.417 176.212 176.600 0.048 0.000 1.040 37 E CA -0.270 56.159 56.400 0.047 0.000 0.900 37 E CB -0.552 29.172 29.700 0.041 0.000 1.054 37 E HN 0.368 nan 8.360 nan 0.000 0.462 38 N N 1.383 120.119 118.700 0.060 0.000 2.735 38 N HA -0.224 4.513 4.740 -0.006 0.000 0.248 38 N C -0.391 175.137 175.510 0.029 0.000 1.083 38 N CA 0.437 53.511 53.050 0.041 0.000 0.703 38 N CB -0.495 38.000 38.487 0.013 0.000 1.005 38 N HN 0.061 nan 8.380 nan 0.000 0.550 39 E N 0.448 120.690 120.200 0.071 0.000 2.158 39 E HA 0.503 4.850 4.350 -0.006 0.000 0.271 39 E C 0.281 176.939 176.600 0.097 0.000 0.911 39 E CA -0.454 55.983 56.400 0.062 0.000 0.767 39 E CB 1.209 30.957 29.700 0.081 0.000 1.120 39 E HN 0.287 nan 8.360 nan 0.000 0.405 40 G N 2.893 111.685 108.800 -0.013 0.000 2.441 40 G HA2 0.268 4.224 3.960 -0.006 0.000 0.243 40 G HA3 0.268 4.224 3.960 -0.006 0.000 0.243 40 G C 0.057 174.991 174.900 0.057 0.000 1.281 40 G CA -0.039 45.011 45.100 -0.083 0.000 0.854 40 G HN 0.632 nan 8.290 nan 0.000 0.560 41 F N -1.311 118.635 119.950 -0.008 0.000 2.925 41 F HA 0.560 5.084 4.527 -0.004 0.000 0.355 41 F C 0.172 175.969 175.800 -0.005 0.000 1.073 41 F CA -1.397 56.603 58.000 0.001 0.000 1.127 41 F CB -0.017 38.977 39.000 -0.009 0.000 1.123 41 F HN 0.536 nan 8.300 nan 0.000 0.551 42 c N 0.387 118.759 118.600 -0.380 0.000 3.312 42 c HA 0.795 5.362 4.570 -0.006 0.000 0.332 42 c C 0.600 174.561 174.090 -0.216 0.000 1.340 42 c CA -0.442 55.750 56.329 -0.228 0.000 1.265 42 c CB 1.227 43.578 42.510 -0.266 0.000 1.563 42 c HN 0.710 nan 8.230 nan 0.000 0.471 43 G N -0.185 108.566 108.800 -0.082 0.000 2.705 43 G HA2 0.847 4.803 3.960 -0.006 0.000 0.299 43 G HA3 0.847 4.803 3.960 -0.006 0.000 0.299 43 G C -0.397 174.497 174.900 -0.010 0.000 1.315 43 G CA 0.109 45.204 45.100 -0.007 0.000 1.045 43 G HN 1.444 nan 8.290 nan 0.000 0.517 44 G N -2.205 106.629 108.800 0.056 0.000 2.576 44 G HA2 0.543 4.500 3.960 -0.006 0.000 0.290 44 G HA3 0.543 4.500 3.960 -0.006 0.000 0.290 44 G C -1.388 173.592 174.900 0.134 0.000 1.442 44 G CA -0.380 44.769 45.100 0.082 0.000 0.792 44 G HN 0.687 nan 8.290 nan 0.000 0.491 45 T N 1.010 115.656 114.554 0.153 0.000 2.841 45 T HA 0.477 4.823 4.350 -0.006 0.000 0.285 45 T C 0.205 175.018 174.700 0.188 0.000 0.991 45 T CA -0.244 61.969 62.100 0.188 0.000 0.966 45 T CB 1.311 70.277 68.868 0.164 0.000 0.962 45 T HN 0.450 nan 8.240 nan 0.000 0.438 46 I N 3.837 124.533 120.570 0.211 0.000 2.517 46 I HA 0.092 4.259 4.170 -0.006 0.000 0.285 46 I C 1.086 177.313 176.117 0.184 0.000 1.106 46 I CA 0.052 61.468 61.300 0.193 0.000 1.402 46 I CB 0.606 38.717 38.000 0.185 0.000 1.399 46 I HN 0.598 nan 8.210 nan 0.000 0.535 47 L N 4.961 126.306 121.223 0.204 0.000 2.425 47 L HA 0.158 4.494 4.340 -0.006 0.000 0.215 47 L C 0.825 177.826 176.870 0.218 0.000 1.065 47 L CA 0.358 55.314 54.840 0.193 0.000 0.842 47 L CB -0.003 42.185 42.059 0.214 0.000 1.033 47 L HN 0.814 nan 8.230 nan 0.000 0.474 48 S N -2.083 113.792 115.700 0.292 0.000 2.703 48 S HA 0.079 4.545 4.470 -0.006 0.000 0.273 48 S C 0.397 175.202 174.600 0.342 0.000 1.178 48 S CA -0.352 58.063 58.200 0.359 0.000 0.838 48 S CB 1.132 64.549 63.200 0.362 0.000 1.178 48 S HN 0.259 nan 8.310 nan 0.000 0.494 49 E N 0.043 120.368 120.200 0.209 0.000 2.265 49 E HA -0.096 4.251 4.350 -0.006 0.000 0.196 49 E C 0.509 176.838 176.600 -0.451 0.000 0.996 49 E CA 1.285 57.522 56.400 -0.272 0.000 0.832 49 E CB -0.423 28.917 29.700 -0.599 0.000 0.756 49 E HN 0.572 nan 8.360 nan 0.000 0.491 50 F N -0.723 119.167 119.950 -0.100 0.000 2.724 50 F HA 0.288 4.811 4.527 -0.006 0.000 0.306 50 F C -0.024 175.490 175.800 -0.476 0.000 1.100 50 F CA -0.247 57.554 58.000 -0.331 0.000 1.255 50 F CB 0.600 39.311 39.000 -0.481 0.000 1.072 50 F HN -0.138 nan 8.300 nan 0.000 0.589 51 Y N 0.667 121.088 120.300 0.201 0.000 2.393 51 Y HA 0.560 5.107 4.550 -0.006 0.000 0.341 51 Y C -0.128 175.854 175.900 0.137 0.000 0.988 51 Y CA -1.551 56.645 58.100 0.159 0.000 1.078 51 Y CB 1.357 39.906 38.460 0.149 0.000 1.203 51 Y HN -0.340 nan 8.280 nan 0.000 0.453 52 I N 4.375 125.129 120.570 0.306 0.000 2.433 52 I HA 0.276 4.443 4.170 -0.006 0.000 0.292 52 I C -0.882 175.378 176.117 0.237 0.000 1.001 52 I CA -0.943 60.494 61.300 0.229 0.000 1.119 52 I CB 1.688 39.796 38.000 0.181 0.000 1.289 52 I HN 0.438 nan 8.210 nan 0.000 0.438 53 L N 5.972 127.317 121.223 0.203 0.000 2.289 53 L HA 0.680 5.017 4.340 -0.006 0.000 0.285 53 L C -0.020 176.936 176.870 0.142 0.000 1.049 53 L CA 0.734 55.688 54.840 0.190 0.000 0.804 53 L CB 1.469 43.639 42.059 0.185 0.000 1.195 53 L HN 0.782 nan 8.230 nan 0.000 0.428 54 T N 3.079 117.701 114.554 0.114 0.000 2.681 54 T HA 0.813 5.159 4.350 -0.006 0.000 0.296 54 T C -1.329 173.361 174.700 -0.018 0.000 1.157 54 T CA -0.098 62.027 62.100 0.042 0.000 1.025 54 T CB 1.245 70.120 68.868 0.012 0.000 1.441 54 T HN 0.846 nan 8.240 nan 0.000 0.504 55 A N 0.651 123.409 122.820 -0.104 0.000 2.309 55 A HA 0.716 5.033 4.320 -0.006 0.000 0.298 55 A C 1.419 178.824 177.584 -0.298 0.000 1.165 55 A CA 0.218 52.144 52.037 -0.184 0.000 0.821 55 A CB 0.370 19.227 19.000 -0.238 0.000 1.102 55 A HN 1.146 nan 8.150 nan 0.000 0.500 56 A N 1.440 124.025 122.820 -0.391 0.000 1.978 56 A HA -0.180 4.136 4.320 -0.006 0.000 0.220 56 A C 1.798 178.954 177.584 -0.713 0.000 1.170 56 A CA 1.832 53.523 52.037 -0.576 0.000 0.636 56 A CB -0.994 17.443 19.000 -0.937 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.448 57 H N -1.943 116.661 119.070 -0.777 0.000 2.545 57 H HA -0.055 4.498 4.556 -0.006 0.000 0.282 57 H C 1.687 176.933 175.328 -0.136 0.000 1.020 57 H CA 1.308 57.047 56.048 -0.514 0.000 1.243 57 H CB -0.585 29.024 29.762 -0.255 0.000 1.377 57 H HN 0.424 nan 8.280 nan 0.000 0.581 58 c N 1.074 119.406 118.600 -0.448 0.000 2.464 58 c HA 0.082 4.649 4.570 -0.006 0.000 0.278 58 c C 2.714 176.817 174.090 0.021 0.000 1.375 58 c CA -0.020 56.196 56.329 -0.188 0.000 1.761 58 c CB -0.827 41.542 42.510 -0.236 0.000 1.944 58 c HN 0.511 nan 8.230 nan 0.000 0.509 59 L N -0.760 120.512 121.223 0.081 0.000 2.700 59 L HA -0.054 4.283 4.340 -0.006 0.000 0.240 59 L C 0.233 177.251 176.870 0.247 0.000 1.162 59 L CA 0.912 55.854 54.840 0.170 0.000 0.874 59 L CB -0.594 41.603 42.059 0.229 0.000 1.001 59 L HN 0.503 nan 8.230 nan 0.000 0.447 60 Y N 0.264 120.554 120.300 -0.016 0.000 2.635 60 Y HA 0.472 5.015 4.550 -0.012 0.000 0.373 60 Y C 1.110 176.972 175.900 -0.065 0.000 1.000 60 Y CA -1.140 56.962 58.100 0.004 0.000 1.219 60 Y CB 0.186 38.681 38.460 0.060 0.000 1.294 60 Y HN 0.059 nan 8.280 nan 0.000 0.612 61 A N 1.181 123.750 122.820 -0.417 0.000 2.622 61 A HA -0.174 4.143 4.320 -0.006 0.000 0.235 61 A C 1.594 179.160 177.584 -0.031 0.000 1.013 61 A CA 0.560 52.399 52.037 -0.331 0.000 0.765 61 A CB 0.294 18.922 19.000 -0.622 0.000 0.921 61 A HN 0.862 nan 8.150 nan 0.000 0.506 62 K N 1.002 121.396 120.400 -0.009 0.000 1.987 62 K HA -0.135 4.181 4.320 -0.006 0.000 0.216 62 K C 1.106 177.764 176.600 0.097 0.000 1.051 62 K CA 1.758 58.063 56.287 0.030 0.000 0.942 62 K CB -0.003 32.503 32.500 0.010 0.000 0.722 62 K HN 0.742 nan 8.250 nan 0.000 0.444 63 R N -0.764 119.807 120.500 0.119 0.000 2.795 63 R HA 0.334 4.670 4.340 -0.006 0.000 0.275 63 R C -1.479 174.976 176.300 0.258 0.000 0.981 63 R CA -0.625 55.541 56.100 0.110 0.000 0.917 63 R CB 1.406 31.720 30.300 0.023 0.000 1.202 63 R HN 0.081 nan 8.270 nan 0.000 0.469 64 F N -0.762 119.260 119.950 0.121 0.000 2.713 64 F HA 0.606 5.129 4.527 -0.007 0.000 0.311 64 F C -1.460 174.414 175.800 0.123 0.000 1.141 64 F CA -1.071 57.042 58.000 0.188 0.000 0.939 64 F CB 1.250 40.480 39.000 0.385 0.000 1.325 64 F HN 0.263 nan 8.300 nan 0.000 0.453 65 K N 0.666 121.223 120.400 0.263 0.000 2.349 65 K HA 0.840 5.156 4.320 -0.006 0.000 0.243 65 K C -1.839 174.901 176.600 0.232 0.000 1.058 65 K CA -1.342 55.022 56.287 0.128 0.000 0.871 65 K CB 2.816 35.359 32.500 0.072 0.000 1.337 65 K HN 0.490 nan 8.250 nan 0.000 0.469 66 V N 1.437 121.449 119.914 0.165 0.000 2.487 66 V HA 0.413 4.529 4.120 -0.006 0.000 0.298 66 V C -0.677 175.492 176.094 0.124 0.000 1.028 66 V CA -0.811 61.578 62.300 0.149 0.000 0.860 66 V CB 1.553 33.473 31.823 0.162 0.000 0.991 66 V HN 0.620 nan 8.190 nan 0.000 0.427 67 R N 3.624 124.165 120.500 0.069 0.000 2.445 67 R HA 0.825 5.161 4.340 -0.006 0.000 0.308 67 R C -0.883 175.459 176.300 0.070 0.000 0.961 67 R CA -0.395 55.739 56.100 0.058 0.000 0.862 67 R CB 1.873 32.165 30.300 -0.014 0.000 1.144 67 R HN 0.685 nan 8.270 nan 0.000 0.447 68 V N 0.939 120.913 119.914 0.101 0.000 3.046 68 V HA 0.818 4.934 4.120 -0.006 0.000 0.316 68 V C 0.640 176.777 176.094 0.072 0.000 1.104 68 V CA -0.095 62.261 62.300 0.092 0.000 1.006 68 V CB 1.521 33.407 31.823 0.106 0.000 1.058 68 V HN 0.957 nan 8.190 nan 0.000 0.440 69 G N 0.846 109.678 108.800 0.053 0.000 2.153 69 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.252 69 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.252 69 G C -0.197 174.728 174.900 0.041 0.000 0.994 69 G CA 0.637 45.755 45.100 0.031 0.000 0.698 69 G HN 1.210 nan 8.290 nan 0.000 0.521 70 D N -1.013 119.435 120.400 0.081 0.000 2.168 70 D HA 0.653 5.290 4.640 -0.006 0.000 0.246 70 D C 1.330 177.799 176.300 0.282 0.000 1.050 70 D CA -0.830 53.242 54.000 0.120 0.000 0.857 70 D CB 0.719 41.539 40.800 0.033 0.000 1.169 70 D HN 0.164 nan 8.370 nan 0.000 0.453 71 R N 2.091 122.729 120.500 0.230 0.000 2.507 71 R HA 0.194 4.531 4.340 -0.006 0.000 0.230 71 R C -0.002 176.452 176.300 0.257 0.000 0.897 71 R CA -0.133 56.086 56.100 0.200 0.000 1.006 71 R CB 0.573 30.892 30.300 0.031 0.000 1.341 71 R HN 0.411 nan 8.270 nan 0.000 0.604 72 N N 0.850 119.679 118.700 0.215 0.000 2.577 72 N HA 0.009 4.746 4.740 -0.006 0.000 0.275 72 N C 0.361 175.930 175.510 0.099 0.000 1.091 72 N CA 0.008 53.157 53.050 0.165 0.000 0.843 72 N CB 1.354 39.888 38.487 0.078 0.000 1.295 72 N HN -0.069 nan 8.380 nan 0.000 0.530 73 T N -0.421 114.179 114.554 0.077 0.000 3.155 73 T HA -0.004 4.342 4.350 -0.006 0.000 0.264 73 T C 0.810 175.502 174.700 -0.013 0.000 1.160 73 T CA 0.836 62.907 62.100 -0.048 0.000 1.075 73 T CB -0.029 68.749 68.868 -0.151 0.000 0.921 73 T HN 0.548 nan 8.240 nan 0.000 0.533 74 E N -0.115 120.097 120.200 0.019 0.000 2.474 74 E HA 0.235 4.581 4.350 -0.006 0.000 0.195 74 E C 0.546 177.153 176.600 0.011 0.000 1.039 74 E CA -0.078 56.331 56.400 0.015 0.000 0.881 74 E CB 0.432 30.147 29.700 0.025 0.000 0.970 74 E HN 0.608 nan 8.360 nan 0.000 0.486 75 Q N -0.405 119.401 119.800 0.011 0.000 2.943 75 Q HA 0.263 4.599 4.340 -0.006 0.000 0.328 75 Q C -1.176 174.825 176.000 0.002 0.000 0.934 75 Q CA -0.702 55.105 55.803 0.007 0.000 0.782 75 Q CB 1.980 30.725 28.738 0.011 0.000 1.470 75 Q HN -0.083 nan 8.270 nan 0.000 0.503 76 E N 0.937 121.137 120.200 0.001 0.000 2.675 76 E HA 0.081 4.427 4.350 -0.006 0.000 0.236 76 E C -0.323 176.277 176.600 -0.001 0.000 1.059 76 E CA 0.137 56.535 56.400 -0.003 0.000 0.775 76 E CB 0.862 30.558 29.700 -0.007 0.000 1.356 76 E HN 0.728 nan 8.360 nan 0.000 0.403 77 E N 2.685 122.886 120.200 0.003 0.000 2.049 77 E HA -0.179 4.167 4.350 -0.006 0.000 0.198 77 E C 1.146 177.745 176.600 -0.002 0.000 1.007 77 E CA 2.544 58.944 56.400 0.002 0.000 0.809 77 E CB -0.010 29.693 29.700 0.004 0.000 0.749 77 E HN 0.804 nan 8.360 nan 0.000 0.450 78 G N -1.849 106.950 108.800 -0.002 0.000 2.367 78 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.181 78 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.181 78 G C 0.797 175.696 174.900 -0.002 0.000 1.000 78 G CA 0.196 45.293 45.100 -0.004 0.000 0.693 78 G HN 0.509 nan 8.290 nan 0.000 0.480 79 G N 0.238 109.039 108.800 0.002 0.000 3.042 79 G HA2 0.434 4.390 3.960 -0.006 0.000 0.212 79 G HA3 0.434 4.390 3.960 -0.006 0.000 0.212 79 G C 0.418 175.328 174.900 0.016 0.000 1.166 79 G CA 0.600 45.704 45.100 0.007 0.000 0.767 79 G HN 0.522 nan 8.290 nan 0.000 0.546 80 E N 0.285 120.492 120.200 0.011 0.000 2.383 80 E HA 0.549 4.896 4.350 -0.006 0.000 0.264 80 E C 0.028 176.635 176.600 0.012 0.000 1.050 80 E CA 0.243 56.652 56.400 0.015 0.000 0.896 80 E CB 1.352 31.053 29.700 0.001 0.000 0.982 80 E HN 0.198 nan 8.360 nan 0.000 0.424 81 A N 2.117 124.956 122.820 0.032 0.000 2.459 81 A HA 0.501 4.817 4.320 -0.006 0.000 0.296 81 A C -1.150 176.448 177.584 0.024 0.000 1.039 81 A CA -0.764 51.275 52.037 0.005 0.000 0.698 81 A CB 1.209 20.245 19.000 0.062 0.000 1.261 81 A HN 0.355 nan 8.150 nan 0.000 0.405 82 V N 3.970 123.834 119.914 -0.083 0.000 2.481 82 V HA 0.449 4.566 4.120 -0.006 0.000 0.286 82 V C -0.257 175.729 176.094 -0.181 0.000 1.042 82 V CA -0.321 61.951 62.300 -0.048 0.000 0.928 82 V CB 1.271 33.066 31.823 -0.046 0.000 0.986 82 V HN 0.887 nan 8.190 nan 0.000 0.462 83 H N 2.785 121.854 119.070 -0.000 0.000 2.600 83 H HA 0.441 4.993 4.556 -0.006 0.000 0.357 83 H C -0.646 174.677 175.328 -0.007 0.000 1.106 83 H CA -0.635 55.409 56.048 -0.006 0.000 1.193 83 H CB 2.311 32.071 29.762 -0.003 0.000 1.594 83 H HN 0.664 nan 8.280 nan 0.000 0.526 84 E N 1.719 121.964 120.200 0.076 0.000 2.331 84 E HA 0.217 4.563 4.350 -0.006 0.000 0.272 84 E C -0.380 176.227 176.600 0.012 0.000 1.036 84 E CA -0.677 55.730 56.400 0.012 0.000 0.864 84 E CB 1.853 31.545 29.700 -0.014 0.000 1.035 84 E HN 0.168 nan 8.360 nan 0.000 0.408 85 V N 3.140 123.011 119.914 -0.073 0.000 2.432 85 V HA -0.007 4.109 4.120 -0.006 0.000 0.271 85 V C 1.211 177.263 176.094 -0.071 0.000 1.046 85 V CA 0.205 62.457 62.300 -0.080 0.000 0.945 85 V CB 1.095 32.786 31.823 -0.219 0.000 0.992 85 V HN 0.828 nan 8.190 nan 0.000 0.471 86 E N 4.507 124.690 120.200 -0.028 0.000 2.166 86 E HA 0.085 4.431 4.350 -0.006 0.000 0.192 86 E C -0.125 176.462 176.600 -0.022 0.000 0.967 86 E CA 0.611 56.993 56.400 -0.029 0.000 0.840 86 E CB 0.781 30.465 29.700 -0.027 0.000 0.795 86 E HN 0.522 nan 8.360 nan 0.000 0.470 87 V N 1.787 121.702 119.914 0.002 0.000 2.777 87 V HA 0.294 4.411 4.120 -0.006 0.000 0.306 87 V C -0.803 175.342 176.094 0.086 0.000 1.112 87 V CA -1.009 61.312 62.300 0.034 0.000 0.917 87 V CB 1.686 33.534 31.823 0.042 0.000 1.018 87 V HN 0.115 nan 8.190 nan 0.000 0.426 88 V N 5.227 125.202 119.914 0.103 0.000 2.409 88 V HA 0.707 4.823 4.120 -0.006 0.000 0.291 88 V C -0.640 175.553 176.094 0.166 0.000 1.020 88 V CA -0.259 62.143 62.300 0.170 0.000 0.848 88 V CB 1.349 33.301 31.823 0.216 0.000 0.990 88 V HN 0.739 nan 8.190 nan 0.000 0.430 89 I N 6.189 126.877 120.570 0.197 0.000 2.388 89 I HA 0.467 4.634 4.170 -0.006 0.000 0.281 89 I C 0.195 176.519 176.117 0.345 0.000 1.046 89 I CA -0.278 61.142 61.300 0.199 0.000 1.187 89 I CB 1.053 39.103 38.000 0.083 0.000 1.351 89 I HN 0.652 nan 8.210 nan 0.000 0.472 90 K N 4.582 125.165 120.400 0.305 0.000 2.118 90 K HA 0.249 4.565 4.320 -0.006 0.000 0.267 90 K C 0.094 176.925 176.600 0.384 0.000 0.991 90 K CA -0.651 55.818 56.287 0.303 0.000 0.916 90 K CB 0.775 33.419 32.500 0.239 0.000 1.041 90 K HN 0.451 nan 8.250 nan 0.000 0.455 91 H N 3.902 123.076 119.070 0.173 0.000 2.964 91 H HA -0.043 4.509 4.556 -0.007 0.000 0.328 91 H C 0.693 176.117 175.328 0.160 0.000 1.030 91 H CA 0.874 56.969 56.048 0.079 0.000 1.445 91 H CB 0.755 30.295 29.762 -0.371 0.000 1.449 91 H HN 0.810 nan 8.280 nan 0.000 0.581 92 N N 4.443 123.207 118.700 0.106 0.000 2.348 92 N HA -0.153 4.584 4.740 -0.006 0.000 0.185 92 N C 0.764 176.350 175.510 0.126 0.000 1.019 92 N CA 0.732 53.858 53.050 0.127 0.000 0.880 92 N CB 0.093 38.614 38.487 0.058 0.000 0.965 92 N HN 0.506 nan 8.380 nan 0.000 0.437 93 R N -0.248 120.359 120.500 0.179 0.000 2.359 93 R HA 0.130 4.467 4.340 -0.006 0.000 0.231 93 R C -0.270 175.969 176.300 -0.102 0.000 0.913 93 R CA -0.503 55.471 56.100 -0.210 0.000 1.075 93 R CB -0.107 29.608 30.300 -0.974 0.000 1.087 93 R HN 0.126 nan 8.270 nan 0.000 0.515 94 F N 2.763 122.731 119.950 0.029 0.000 2.602 94 F HA -0.024 4.502 4.527 -0.001 0.000 0.385 94 F C 0.396 176.215 175.800 0.032 0.000 1.063 94 F CA -0.161 57.885 58.000 0.077 0.000 1.233 94 F CB 0.597 39.642 39.000 0.076 0.000 1.067 94 F HN -0.131 nan 8.300 nan 0.000 0.564 95 T N 4.287 118.412 114.554 -0.714 0.000 2.833 95 T HA 0.272 4.619 4.350 -0.006 0.000 0.297 95 T C 0.749 174.818 174.700 -1.051 0.000 1.015 95 T CA -0.545 61.124 62.100 -0.719 0.000 0.963 95 T CB 1.126 69.838 68.868 -0.259 0.000 0.955 95 T HN 0.834 nan 8.240 nan 0.000 0.449 96 K N 2.133 121.836 120.400 -1.162 0.000 2.103 96 K HA -0.212 4.105 4.320 -0.006 0.000 0.207 96 K C 1.656 177.888 176.600 -0.614 0.000 1.048 96 K CA 1.550 57.297 56.287 -0.900 0.000 0.930 96 K CB -0.181 31.968 32.500 -0.584 0.000 0.716 96 K HN 0.552 nan 8.250 nan 0.000 0.444 97 E N 1.611 121.557 120.200 -0.423 0.000 2.085 97 E HA -0.159 4.187 4.350 -0.006 0.000 0.194 97 E C 1.665 178.095 176.600 -0.284 0.000 0.994 97 E CA 2.289 58.510 56.400 -0.298 0.000 0.801 97 E CB -0.193 29.391 29.700 -0.194 0.000 0.743 97 E HN 0.599 nan 8.360 nan 0.000 0.453 98 T N -4.448 109.960 114.554 -0.245 0.000 3.003 98 T HA 0.090 4.436 4.350 -0.006 0.000 0.261 98 T C 0.173 174.858 174.700 -0.026 0.000 1.003 98 T CA 0.149 62.158 62.100 -0.152 0.000 0.917 98 T CB -0.237 68.597 68.868 -0.057 0.000 1.084 98 T HN 0.197 nan 8.240 nan 0.000 0.522 99 Y N 0.591 120.755 120.300 -0.226 0.000 4.729 99 Y HA -0.158 4.390 4.550 -0.003 0.000 0.239 99 Y C 0.348 176.349 175.900 0.169 0.000 1.043 99 Y CA 0.241 58.339 58.100 -0.002 0.000 2.045 99 Y CB -2.215 36.137 38.460 -0.180 0.000 1.599 99 Y HN 0.382 nan 8.280 nan 0.000 0.655 100 D N -0.068 120.465 120.400 0.222 0.000 2.382 100 D HA 0.266 4.902 4.640 -0.006 0.000 0.245 100 D C 0.385 176.930 176.300 0.407 0.000 1.120 100 D CA 0.368 54.508 54.000 0.234 0.000 0.890 100 D CB 0.106 41.042 40.800 0.226 0.000 1.201 100 D HN 0.097 nan 8.370 nan 0.000 0.433 101 F N 0.729 120.766 119.950 0.146 0.000 3.074 101 F HA -0.236 4.287 4.527 -0.007 0.000 0.287 101 F C 0.484 176.260 175.800 -0.040 0.000 0.932 101 F CA 0.293 58.257 58.000 -0.060 0.000 0.995 101 F CB -1.269 37.620 39.000 -0.184 0.000 0.966 101 F HN 0.345 nan 8.300 nan 0.000 0.721 102 D N 2.159 122.646 120.400 0.146 0.000 2.608 102 D HA 0.427 5.064 4.640 -0.006 0.000 0.224 102 D C -0.041 176.151 176.300 -0.180 0.000 1.123 102 D CA 0.359 54.381 54.000 0.036 0.000 1.030 102 D CB -0.007 40.960 40.800 0.278 0.000 1.093 102 D HN 0.454 nan 8.370 nan 0.000 0.497 103 I N 0.673 121.035 120.570 -0.347 0.000 2.752 103 I HA 0.686 4.853 4.170 -0.006 0.000 0.295 103 I C -1.811 174.147 176.117 -0.264 0.000 1.219 103 I CA -0.603 60.466 61.300 -0.385 0.000 1.030 103 I CB 1.737 39.269 38.000 -0.780 0.000 1.259 103 I HN 0.210 nan 8.210 nan 0.000 0.423 104 A N 5.855 128.660 122.820 -0.026 0.000 2.594 104 A HA 0.813 5.130 4.320 -0.006 0.000 0.295 104 A C -2.046 175.731 177.584 0.322 0.000 1.071 104 A CA -0.510 51.651 52.037 0.207 0.000 0.685 104 A CB 2.016 21.083 19.000 0.112 0.000 1.285 104 A HN 0.455 nan 8.150 nan 0.000 0.405 105 V N 1.697 121.853 119.914 0.403 0.000 2.656 105 V HA 0.591 4.707 4.120 -0.006 0.000 0.307 105 V C -0.884 175.389 176.094 0.298 0.000 1.051 105 V CA -0.416 62.074 62.300 0.317 0.000 0.893 105 V CB 1.645 33.593 31.823 0.209 0.000 0.999 105 V HN 0.738 nan 8.190 nan 0.000 0.426 106 L N 5.006 126.421 121.223 0.319 0.000 2.333 106 L HA 0.664 5.001 4.340 -0.006 0.000 0.280 106 L C -0.070 176.953 176.870 0.256 0.000 1.004 106 L CA -0.577 54.429 54.840 0.277 0.000 0.820 106 L CB 1.678 43.894 42.059 0.261 0.000 1.247 106 L HN 0.479 nan 8.230 nan 0.000 0.416 107 R N 3.436 124.023 120.500 0.146 0.000 2.265 107 R HA 0.591 4.928 4.340 -0.006 0.000 0.319 107 R C -0.941 175.334 176.300 -0.042 0.000 1.006 107 R CA -0.621 55.408 56.100 -0.118 0.000 0.880 107 R CB 0.986 31.198 30.300 -0.146 0.000 1.077 107 R HN 0.616 nan 8.270 nan 0.000 0.454 108 L N 4.481 125.694 121.223 -0.016 0.000 2.418 108 L HA 0.238 4.575 4.340 -0.006 0.000 0.265 108 L C 1.538 178.490 176.870 0.137 0.000 1.143 108 L CA -0.352 54.530 54.840 0.070 0.000 0.809 108 L CB 1.018 43.098 42.059 0.036 0.000 1.124 108 L HN 0.602 nan 8.230 nan 0.000 0.456 109 K N 0.123 120.590 120.400 0.112 0.000 2.057 109 K HA -0.061 4.256 4.320 -0.006 0.000 0.206 109 K C 0.638 177.359 176.600 0.203 0.000 1.050 109 K CA 1.382 57.731 56.287 0.103 0.000 0.935 109 K CB -0.049 32.482 32.500 0.053 0.000 0.715 109 K HN 0.824 nan 8.250 nan 0.000 0.439 110 T N -0.116 114.572 114.554 0.224 0.000 2.885 110 T HA 0.369 4.715 4.350 -0.006 0.000 0.285 110 T C -2.840 171.886 174.700 0.043 0.000 1.019 110 T CA -2.541 59.679 62.100 0.200 0.000 1.010 110 T CB 2.167 71.106 68.868 0.119 0.000 1.022 110 T HN -0.180 nan 8.240 nan 0.000 0.466 111 P HA 0.346 nan 4.420 nan 0.000 0.275 111 P C -0.467 176.576 177.300 -0.429 0.000 1.228 111 P CA -0.558 62.034 63.100 -0.845 0.000 0.786 111 P CB 0.632 31.707 31.700 -1.041 0.000 0.927 112 I N 1.779 121.992 120.570 -0.595 0.000 2.441 112 I HA 0.091 4.258 4.170 -0.006 0.000 0.287 112 I C 0.791 176.624 176.117 -0.472 0.000 1.049 112 I CA 0.216 61.255 61.300 -0.435 0.000 1.381 112 I CB 0.360 38.153 38.000 -0.345 0.000 1.409 112 I HN 0.191 nan 8.210 nan 0.000 0.523 113 T N 7.023 121.444 114.554 -0.222 0.000 2.727 113 T HA 0.336 4.682 4.350 -0.006 0.000 0.298 113 T C -0.073 174.572 174.700 -0.091 0.000 0.942 113 T CA -0.398 61.557 62.100 -0.242 0.000 0.997 113 T CB -0.193 68.615 68.868 -0.100 0.000 0.917 113 T HN 0.059 nan 8.240 nan 0.000 0.487 114 F N 4.440 124.372 119.950 -0.030 0.000 2.518 114 F HA 0.476 4.999 4.527 -0.006 0.000 0.359 114 F C 1.355 177.145 175.800 -0.017 0.000 1.118 114 F CA -0.808 57.180 58.000 -0.021 0.000 1.287 114 F CB 0.198 39.191 39.000 -0.012 0.000 1.132 114 F HN 0.619 nan 8.300 nan 0.000 0.587 115 R N 0.982 121.593 120.500 0.184 0.000 3.091 115 R HA 0.515 4.851 4.340 -0.006 0.000 0.266 115 R C -1.307 175.013 176.300 0.033 0.000 0.981 115 R CA -1.245 54.905 56.100 0.082 0.000 0.845 115 R CB 0.586 30.919 30.300 0.054 0.000 1.498 115 R HN 0.341 nan 8.270 nan 0.000 0.437 116 M N 2.587 122.190 119.600 0.005 0.000 2.260 116 M HA 0.141 4.617 4.480 -0.006 0.000 0.348 116 M C -0.187 176.087 176.300 -0.044 0.000 1.342 116 M CA 1.004 56.287 55.300 -0.029 0.000 1.040 116 M CB -0.444 32.141 32.600 -0.026 0.000 1.810 116 M HN 0.711 nan 8.290 nan 0.000 0.453 117 N N 1.842 120.485 118.700 -0.096 0.000 2.828 117 N HA -0.146 4.591 4.740 -0.006 0.000 0.248 117 N C -1.358 174.091 175.510 -0.101 0.000 1.044 117 N CA 1.034 54.008 53.050 -0.127 0.000 0.851 117 N CB -1.311 37.127 38.487 -0.083 0.000 1.136 117 N HN 0.480 nan 8.380 nan 0.000 0.572 118 V N -0.272 119.606 119.914 -0.060 0.000 2.501 118 V HA 0.806 4.922 4.120 -0.006 0.000 0.277 118 V C -0.171 175.926 176.094 0.006 0.000 1.004 118 V CA -0.273 62.037 62.300 0.018 0.000 0.862 118 V CB 1.612 33.505 31.823 0.116 0.000 1.035 118 V HN 0.367 nan 8.190 nan 0.000 0.448 119 A N 6.456 129.192 122.820 -0.140 0.000 2.594 119 A HA 1.049 5.366 4.320 -0.006 0.000 0.295 119 A C -3.270 174.173 177.584 -0.235 0.000 1.071 119 A CA -1.448 50.360 52.037 -0.382 0.000 0.685 119 A CB 2.638 21.491 19.000 -0.245 0.000 1.285 119 A HN 0.442 nan 8.150 nan 0.000 0.405 120 P HA 0.552 nan 4.420 nan 0.000 0.279 120 P C -0.386 176.973 177.300 0.099 0.000 1.252 120 P CA -0.141 62.912 63.100 -0.078 0.000 0.811 120 P CB 1.549 33.149 31.700 -0.167 0.000 1.035 121 A N 1.184 124.030 122.820 0.042 0.000 2.303 121 A HA 0.469 4.785 4.320 -0.006 0.000 0.317 121 A C -0.012 177.471 177.584 -0.169 0.000 1.149 121 A CA -0.447 51.429 52.037 -0.268 0.000 0.822 121 A CB 0.045 18.766 19.000 -0.466 0.000 1.131 121 A HN 0.612 nan 8.150 nan 0.000 0.493 122 C N 1.815 120.953 119.300 -0.271 0.000 2.527 122 C HA 0.463 4.919 4.460 -0.006 0.000 0.396 122 C C 0.888 175.939 174.990 0.101 0.000 1.289 122 C CA -0.302 58.630 59.018 -0.142 0.000 2.047 122 C CB -0.908 26.574 27.740 -0.431 0.000 2.568 122 C HN 0.762 nan 8.230 nan 0.000 0.573 123 L N 1.664 122.993 121.223 0.178 0.000 2.488 123 L HA 0.446 4.782 4.340 -0.006 0.000 0.249 123 L C 0.356 177.424 176.870 0.330 0.000 1.151 123 L CA -0.241 54.736 54.840 0.229 0.000 0.806 123 L CB 0.554 42.712 42.059 0.165 0.000 1.261 123 L HN 0.659 nan 8.230 nan 0.000 0.484 124 E N -0.324 119.950 120.200 0.124 0.000 2.199 124 E HA 0.214 4.560 4.350 -0.006 0.000 0.269 124 E C 0.134 176.787 176.600 0.089 0.000 0.899 124 E CA -0.635 55.815 56.400 0.084 0.000 0.772 124 E CB 2.016 31.736 29.700 0.034 0.000 1.155 124 E HN 0.341 nan 8.360 nan 0.000 0.408 125 R N 2.587 123.115 120.500 0.047 0.000 2.122 125 R HA -0.237 4.099 4.340 -0.006 0.000 0.236 125 R C 0.652 176.932 176.300 -0.034 0.000 1.129 125 R CA 2.432 58.533 56.100 0.002 0.000 0.925 125 R CB -0.265 30.034 30.300 -0.002 0.000 0.850 125 R HN 0.627 nan 8.270 nan 0.000 0.431 126 D N -0.686 119.706 120.400 -0.013 0.000 2.104 126 D HA -0.206 4.430 4.640 -0.006 0.000 0.194 126 D C 1.508 177.782 176.300 -0.043 0.000 0.994 126 D CA 1.426 55.406 54.000 -0.034 0.000 0.830 126 D CB -0.672 40.122 40.800 -0.009 0.000 0.959 126 D HN 0.452 nan 8.370 nan 0.000 0.452 127 W N 1.807 122.994 121.300 -0.187 0.000 2.381 127 W HA -0.074 4.583 4.660 -0.006 0.000 0.301 127 W C 2.339 178.669 176.519 -0.315 0.000 1.205 127 W CA 2.201 59.395 57.345 -0.252 0.000 1.285 127 W CB -0.354 28.940 29.460 -0.277 0.000 1.133 127 W HN -0.033 nan 8.180 nan 0.000 0.521 128 A N 0.450 123.074 122.820 -0.326 0.000 1.877 128 A HA -0.229 4.087 4.320 -0.006 0.000 0.216 128 A C 1.840 179.100 177.584 -0.540 0.000 1.186 128 A CA 1.975 53.672 52.037 -0.568 0.000 0.620 128 A CB -0.879 17.972 19.000 -0.249 0.000 0.822 128 A HN 0.491 nan 8.150 nan 0.000 0.443 129 E N 0.455 120.430 120.200 -0.375 0.000 2.106 129 E HA -0.095 4.252 4.350 -0.006 0.000 0.192 129 E C 1.387 177.754 176.600 -0.389 0.000 0.984 129 E CA 1.213 57.395 56.400 -0.362 0.000 0.806 129 E CB -0.176 29.373 29.700 -0.250 0.000 0.750 129 E HN 0.690 nan 8.360 nan 0.000 0.458 130 S N 0.364 115.842 115.700 -0.370 0.000 2.767 130 S HA 0.182 4.649 4.470 -0.006 0.000 0.253 130 S C 0.908 175.256 174.600 -0.421 0.000 1.082 130 S CA -0.162 57.838 58.200 -0.333 0.000 1.148 130 S CB -0.369 62.690 63.200 -0.235 0.000 0.808 130 S HN 0.226 nan 8.310 nan 0.000 0.466 131 M N 0.188 119.376 119.600 -0.686 0.000 2.757 131 M HA -0.247 4.230 4.480 -0.006 0.000 0.145 131 M C 1.180 176.832 176.300 -1.081 0.000 0.694 131 M CA 1.687 56.307 55.300 -1.135 0.000 0.517 131 M CB -2.288 29.736 32.600 -0.960 0.000 1.912 131 M HN 0.749 nan 8.290 nan 0.000 0.355 132 T N -3.690 110.490 114.554 -0.623 0.000 3.092 132 T HA 0.315 4.662 4.350 -0.006 0.000 0.258 132 T C 0.281 174.828 174.700 -0.254 0.000 1.031 132 T CA -0.165 61.689 62.100 -0.409 0.000 0.925 132 T CB 0.415 69.097 68.868 -0.309 0.000 1.036 132 T HN 0.424 nan 8.240 nan 0.000 0.544 133 Q N 1.122 120.788 119.800 -0.224 0.000 2.396 133 Q HA 0.358 4.694 4.340 -0.006 0.000 0.221 133 Q C 1.409 177.469 176.000 0.100 0.000 1.025 133 Q CA -0.249 55.541 55.803 -0.023 0.000 0.946 133 Q CB 0.839 29.610 28.738 0.055 0.000 1.224 133 Q HN 0.103 nan 8.270 nan 0.000 0.539 134 K N -0.429 120.026 120.400 0.092 0.000 2.002 134 K HA -0.060 4.256 4.320 -0.006 0.000 0.209 134 K C 0.649 177.339 176.600 0.150 0.000 1.048 134 K CA 1.672 58.018 56.287 0.099 0.000 0.930 134 K CB -0.038 32.492 32.500 0.051 0.000 0.714 134 K HN 0.816 nan 8.250 nan 0.000 0.438 135 T N -2.750 111.872 114.554 0.112 0.000 2.864 135 T HA 0.649 4.996 4.350 -0.006 0.000 0.289 135 T C 0.011 174.675 174.700 -0.058 0.000 1.082 135 T CA -0.820 61.281 62.100 0.001 0.000 1.009 135 T CB 2.290 71.146 68.868 -0.019 0.000 1.234 135 T HN 0.171 nan 8.240 nan 0.000 0.526 136 G N -0.504 108.143 108.800 -0.254 0.000 3.015 136 G HA2 0.747 4.704 3.960 -0.006 0.000 0.281 136 G HA3 0.747 4.704 3.960 -0.006 0.000 0.281 136 G C -1.637 173.057 174.900 -0.343 0.000 1.386 136 G CA -1.113 43.775 45.100 -0.353 0.000 0.959 136 G HN 0.872 nan 8.290 nan 0.000 0.522 137 I N -0.109 120.199 120.570 -0.437 0.000 2.569 137 I HA 0.466 4.633 4.170 -0.006 0.000 0.290 137 I C -0.628 175.329 176.117 -0.266 0.000 1.088 137 I CA -0.965 60.199 61.300 -0.225 0.000 1.047 137 I CB 2.285 40.276 38.000 -0.014 0.000 1.237 137 I HN 0.338 nan 8.210 nan 0.000 0.421 138 V N 5.646 125.483 119.914 -0.128 0.000 2.769 138 V HA 0.872 4.989 4.120 -0.006 0.000 0.312 138 V C -0.477 175.631 176.094 0.023 0.000 1.058 138 V CA 0.007 62.303 62.300 -0.006 0.000 0.952 138 V CB 2.172 34.077 31.823 0.137 0.000 1.019 138 V HN 0.902 nan 8.190 nan 0.000 0.445 139 S N 3.392 119.122 115.700 0.050 0.000 2.579 139 S HA 1.020 5.486 4.470 -0.006 0.000 0.272 139 S C -0.449 174.148 174.600 -0.005 0.000 1.141 139 S CA -0.133 58.066 58.200 -0.002 0.000 0.843 139 S CB 1.670 64.863 63.200 -0.012 0.000 1.122 139 S HN 2.036 nan 8.310 nan 0.000 0.468 140 G N -0.225 108.517 108.800 -0.098 0.000 2.316 140 G HA2 0.447 4.404 3.960 -0.006 0.000 0.296 140 G HA3 0.447 4.404 3.960 -0.006 0.000 0.296 140 G C -1.261 173.519 174.900 -0.200 0.000 1.399 140 G CA -0.836 44.221 45.100 -0.071 0.000 0.833 140 G HN 0.575 nan 8.290 nan 0.000 0.565 141 F N 1.562 121.509 119.950 -0.006 0.000 2.639 141 F HA 0.393 4.916 4.527 -0.006 0.000 0.300 141 F C 1.858 177.658 175.800 -0.001 0.000 1.109 141 F CA 0.249 58.244 58.000 -0.009 0.000 1.335 141 F CB 0.689 39.682 39.000 -0.012 0.000 1.014 141 F HN 0.644 nan 8.300 nan 0.000 0.537 142 G N 0.433 109.309 108.800 0.126 0.000 2.683 142 G HA2 0.169 4.125 3.960 -0.006 0.000 0.260 142 G HA3 0.169 4.125 3.960 -0.006 0.000 0.260 142 G C 0.087 175.021 174.900 0.056 0.000 1.238 142 G CA -0.742 44.413 45.100 0.092 0.000 0.934 142 G HN 0.182 nan 8.290 nan 0.000 0.534 143 R N -0.881 119.650 120.500 0.052 0.000 2.583 143 R HA 0.049 4.386 4.340 -0.006 0.000 0.274 143 R C 1.583 177.868 176.300 -0.025 0.000 0.998 143 R CA 0.838 56.956 56.100 0.030 0.000 1.081 143 R CB 0.214 30.545 30.300 0.051 0.000 0.940 143 R HN 0.671 nan 8.270 nan 0.000 0.413 144 T N -1.334 113.166 114.554 -0.090 0.000 3.100 144 T HA 0.059 4.405 4.350 -0.006 0.000 0.253 144 T C 0.272 174.680 174.700 -0.485 0.000 1.118 144 T CA 0.451 62.388 62.100 -0.272 0.000 1.058 144 T CB -0.061 68.606 68.868 -0.335 0.000 0.953 144 T HN 0.678 nan 8.240 nan 0.000 0.515 148 K N 0.960 121.413 120.400 0.089 0.000 2.358 148 K HA 0.263 4.580 4.320 -0.006 0.000 0.197 148 K C 0.810 177.461 176.600 0.085 0.000 1.025 148 K CA 0.439 56.766 56.287 0.068 0.000 1.104 148 K CB 1.407 33.930 32.500 0.040 0.000 0.855 148 K HN 0.092 nan 8.250 nan 0.000 0.531 149 G N 1.324 110.207 108.800 0.138 0.000 2.570 149 G HA2 0.096 4.052 3.960 -0.006 0.000 0.276 149 G HA3 0.096 4.052 3.960 -0.006 0.000 0.276 149 G C -0.257 174.703 174.900 0.100 0.000 1.346 149 G CA -0.402 44.791 45.100 0.154 0.000 1.034 149 G HN 0.052 nan 8.290 nan 0.000 0.512 150 R N -0.779 119.775 120.500 0.090 0.000 2.573 150 R HA 0.268 4.604 4.340 -0.006 0.000 0.272 150 R C 0.060 176.398 176.300 0.063 0.000 1.009 150 R CA -0.530 55.611 56.100 0.070 0.000 1.059 150 R CB 1.075 31.413 30.300 0.063 0.000 1.112 150 R HN 0.599 nan 8.270 nan 0.000 0.517 151 Q N 0.326 120.167 119.800 0.069 0.000 2.432 151 Q HA -0.009 4.327 4.340 -0.006 0.000 0.264 151 Q C -0.567 175.482 176.000 0.082 0.000 1.035 151 Q CA 0.669 56.520 55.803 0.080 0.000 0.908 151 Q CB 0.793 29.587 28.738 0.093 0.000 1.280 151 Q HN 0.456 nan 8.270 nan 0.000 0.455 152 S N 0.042 115.802 115.700 0.100 0.000 2.562 152 S HA 0.177 4.643 4.470 -0.006 0.000 0.275 152 S C 0.745 175.464 174.600 0.198 0.000 1.281 152 S CA -0.079 58.180 58.200 0.099 0.000 1.045 152 S CB 0.709 63.934 63.200 0.040 0.000 0.962 152 S HN 0.776 nan 8.310 nan 0.000 0.503 153 T N 2.211 116.858 114.554 0.155 0.000 3.100 153 T HA 0.272 4.618 4.350 -0.006 0.000 0.253 153 T C 0.502 175.370 174.700 0.279 0.000 1.118 153 T CA 0.003 62.215 62.100 0.186 0.000 1.058 153 T CB -0.017 68.909 68.868 0.096 0.000 0.953 153 T HN 0.409 nan 8.240 nan 0.000 0.515 154 R N 1.146 121.755 120.500 0.183 0.000 2.514 154 R HA 0.514 4.851 4.340 -0.006 0.000 0.301 154 R C -0.839 175.302 176.300 -0.265 0.000 0.962 154 R CA -1.148 54.986 56.100 0.057 0.000 0.882 154 R CB 1.725 32.018 30.300 -0.012 0.000 1.143 154 R HN 0.236 nan 8.270 nan 0.000 0.452 155 L N 2.658 123.505 121.223 -0.626 0.000 2.455 155 L HA 0.177 4.513 4.340 -0.006 0.000 0.272 155 L C -0.273 176.303 176.870 -0.490 0.000 1.174 155 L CA 0.907 55.075 54.840 -1.119 0.000 0.869 155 L CB 0.205 41.682 42.059 -0.971 0.000 1.130 155 L HN 0.440 nan 8.230 nan 0.000 0.474 156 K N 5.741 125.903 120.400 -0.398 0.000 2.295 156 K HA 0.772 5.088 4.320 -0.006 0.000 0.239 156 K C -0.955 175.546 176.600 -0.165 0.000 0.991 156 K CA -0.870 55.287 56.287 -0.216 0.000 0.845 156 K CB 2.088 34.495 32.500 -0.155 0.000 1.197 156 K HN 0.750 nan 8.250 nan 0.000 0.441 157 M N 0.380 119.916 119.600 -0.107 0.000 2.550 157 M HA 0.604 5.081 4.480 -0.006 0.000 0.292 157 M C -1.597 174.677 176.300 -0.043 0.000 1.221 157 M CA -1.011 54.249 55.300 -0.067 0.000 0.873 157 M CB 2.215 34.778 32.600 -0.062 0.000 1.727 157 M HN 0.451 nan 8.290 nan 0.000 0.459 158 L N 1.296 122.504 121.223 -0.026 0.000 2.493 158 L HA 0.521 4.858 4.340 -0.006 0.000 0.265 158 L C -1.413 175.444 176.870 -0.022 0.000 0.954 158 L CA -0.203 54.627 54.840 -0.016 0.000 0.844 158 L CB 2.619 44.676 42.059 -0.004 0.000 1.302 158 L HN 1.006 nan 8.230 nan 0.000 0.405 159 E N 3.359 123.549 120.200 -0.016 0.000 2.180 159 E HA 0.372 4.719 4.350 -0.006 0.000 0.283 159 E C -0.891 175.692 176.600 -0.029 0.000 1.061 159 E CA -0.367 56.017 56.400 -0.028 0.000 0.861 159 E CB 1.317 31.013 29.700 -0.007 0.000 1.056 159 E HN 0.421 nan 8.360 nan 0.000 0.407 160 V N 2.554 122.428 119.914 -0.066 0.000 2.409 160 V HA 0.496 4.612 4.120 -0.006 0.000 0.291 160 V C -2.565 173.478 176.094 -0.086 0.000 1.020 160 V CA -2.888 59.389 62.300 -0.040 0.000 0.848 160 V CB 1.129 32.951 31.823 -0.002 0.000 0.990 160 V HN 0.495 nan 8.190 nan 0.000 0.430 161 P HA 0.229 nan 4.420 nan 0.000 0.269 161 P C -0.895 176.384 177.300 -0.035 0.000 1.209 161 P CA 0.124 63.214 63.100 -0.016 0.000 0.776 161 P CB 0.184 31.901 31.700 0.028 0.000 0.876 162 Y N 0.503 120.808 120.300 0.008 0.000 2.411 162 Y HA 0.192 4.738 4.550 -0.006 0.000 0.333 162 Y C 0.769 176.634 175.900 -0.060 0.000 1.186 162 Y CA 0.422 58.518 58.100 -0.006 0.000 1.381 162 Y CB 0.409 38.830 38.460 -0.065 0.000 1.273 162 Y HN 0.046 nan 8.280 nan 0.000 0.546 163 V N 3.239 123.192 119.914 0.065 0.000 2.483 163 V HA 0.098 4.214 4.120 -0.006 0.000 0.295 163 V C -0.396 175.628 176.094 -0.117 0.000 1.035 163 V CA -1.308 60.900 62.300 -0.154 0.000 0.896 163 V CB 1.701 33.224 31.823 -0.500 0.000 0.986 163 V HN 0.711 nan 8.190 nan 0.000 0.447 164 D N 2.700 123.017 120.400 -0.137 0.000 2.531 164 D HA -0.015 4.622 4.640 -0.006 0.000 0.239 164 D C 1.333 177.581 176.300 -0.088 0.000 1.144 164 D CA 0.396 54.341 54.000 -0.092 0.000 0.869 164 D CB 0.628 41.383 40.800 -0.074 0.000 1.160 164 D HN 0.510 nan 8.370 nan 0.000 0.484 165 R N 3.534 124.003 120.500 -0.051 0.000 2.112 165 R HA -0.266 4.071 4.340 -0.006 0.000 0.242 165 R C 1.905 178.195 176.300 -0.017 0.000 1.137 165 R CA 2.039 58.123 56.100 -0.026 0.000 0.944 165 R CB -0.240 30.047 30.300 -0.022 0.000 0.857 165 R HN 0.661 nan 8.270 nan 0.000 0.435 166 N N -0.617 118.072 118.700 -0.018 0.000 2.106 166 N HA -0.123 4.614 4.740 -0.006 0.000 0.188 166 N C 1.400 176.916 175.510 0.010 0.000 1.029 166 N CA 1.723 54.772 53.050 -0.002 0.000 0.848 166 N CB -0.010 38.474 38.487 -0.005 0.000 1.007 166 N HN 0.179 nan 8.380 nan 0.000 0.423 167 S N 0.130 115.827 115.700 -0.005 0.000 2.399 167 S HA -0.131 4.336 4.470 -0.006 0.000 0.231 167 S C 2.184 176.825 174.600 0.069 0.000 1.022 167 S CA 0.843 59.058 58.200 0.025 0.000 0.983 167 S CB -0.486 62.708 63.200 -0.010 0.000 0.803 167 S HN 0.554 nan 8.310 nan 0.000 0.480 168 c N 2.012 120.607 118.600 -0.009 0.000 2.466 168 c HA 0.073 4.640 4.570 -0.006 0.000 0.278 168 c C 2.475 176.631 174.090 0.111 0.000 1.288 168 c CA 0.621 56.982 56.329 0.052 0.000 1.722 168 c CB -1.019 41.459 42.510 -0.053 0.000 2.017 168 c HN 0.513 nan 8.230 nan 0.000 0.488 169 K N 0.403 120.844 120.400 0.068 0.000 2.063 169 K HA -0.113 4.203 4.320 -0.006 0.000 0.208 169 K C 1.826 178.472 176.600 0.076 0.000 1.048 169 K CA 1.511 57.843 56.287 0.076 0.000 0.928 169 K CB -0.303 32.229 32.500 0.053 0.000 0.713 169 K HN 0.542 nan 8.250 nan 0.000 0.442 170 L N 0.889 122.153 121.223 0.068 0.000 2.131 170 L HA -0.166 4.171 4.340 -0.006 0.000 0.210 170 L C 2.558 179.466 176.870 0.063 0.000 1.092 170 L CA 1.309 56.182 54.840 0.056 0.000 0.759 170 L CB -0.567 41.523 42.059 0.051 0.000 0.903 170 L HN 0.247 nan 8.230 nan 0.000 0.435 171 S N -2.013 113.752 115.700 0.109 0.000 2.461 171 S HA -0.041 4.425 4.470 -0.006 0.000 0.228 171 S C 1.178 175.815 174.600 0.061 0.000 1.005 171 S CA 0.146 58.401 58.200 0.091 0.000 0.942 171 S CB -0.121 63.184 63.200 0.175 0.000 0.776 171 S HN 0.270 nan 8.310 nan 0.000 0.514 172 S N 0.700 116.458 115.700 0.097 0.000 2.525 172 S HA 0.442 4.909 4.470 -0.006 0.000 0.278 172 S C 0.753 175.360 174.600 0.012 0.000 1.234 172 S CA -0.622 57.651 58.200 0.121 0.000 1.058 172 S CB 1.133 64.481 63.200 0.248 0.000 0.983 172 S HN 0.377 nan 8.310 nan 0.000 0.495 173 S N 3.529 119.145 115.700 -0.140 0.000 2.562 173 S HA 0.236 4.702 4.470 -0.006 0.000 0.221 173 S C -0.411 173.758 174.600 -0.719 0.000 0.975 173 S CA 0.253 58.160 58.200 -0.488 0.000 0.918 173 S CB -0.298 62.444 63.200 -0.763 0.000 0.772 173 S HN 0.640 nan 8.310 nan 0.000 0.531 174 F N 0.221 120.226 119.950 0.091 0.000 2.577 174 F HA 0.519 5.042 4.527 -0.007 0.000 0.318 174 F C 0.012 175.886 175.800 0.122 0.000 1.065 174 F CA -1.917 56.103 58.000 0.032 0.000 0.929 174 F CB 0.699 39.599 39.000 -0.167 0.000 1.237 174 F HN -0.114 nan 8.300 nan 0.000 0.468 175 I N 3.409 124.135 120.570 0.260 0.000 2.815 175 I HA 0.070 4.237 4.170 -0.006 0.000 0.291 175 I C -0.732 175.553 176.117 0.279 0.000 1.209 175 I CA 0.189 61.610 61.300 0.202 0.000 1.431 175 I CB 0.145 38.225 38.000 0.133 0.000 1.351 175 I HN 0.252 nan 8.210 nan 0.000 0.585 176 I N 7.645 128.344 120.570 0.216 0.000 2.371 176 I HA 0.162 4.329 4.170 -0.006 0.000 0.282 176 I C 0.649 176.842 176.117 0.126 0.000 1.031 176 I CA -0.324 61.098 61.300 0.204 0.000 1.180 176 I CB 0.406 38.490 38.000 0.139 0.000 1.336 176 I HN 0.633 nan 8.210 nan 0.000 0.467 177 T N 2.912 117.539 114.554 0.121 0.000 2.754 177 T HA 0.096 4.443 4.350 -0.006 0.000 0.286 177 T C 1.244 175.951 174.700 0.011 0.000 0.997 177 T CA -0.408 61.724 62.100 0.053 0.000 0.982 177 T CB 0.990 69.877 68.868 0.031 0.000 1.027 177 T HN 0.622 nan 8.240 nan 0.000 0.529 178 Q N 0.809 120.586 119.800 -0.038 0.000 2.500 178 Q HA -0.093 4.244 4.340 -0.006 0.000 0.213 178 Q C 0.366 176.298 176.000 -0.114 0.000 0.974 178 Q CA 1.081 56.843 55.803 -0.067 0.000 0.918 178 Q CB -0.405 28.284 28.738 -0.082 0.000 0.980 178 Q HN 0.680 nan 8.270 nan 0.000 0.505 179 N N 0.287 118.906 118.700 -0.135 0.000 2.235 179 N HA 0.260 4.996 4.740 -0.006 0.000 0.209 179 N C -0.185 175.359 175.510 0.056 0.000 1.122 179 N CA 0.244 53.221 53.050 -0.122 0.000 0.845 179 N CB 0.457 38.774 38.487 -0.283 0.000 1.004 179 N HN 0.348 nan 8.380 nan 0.000 0.499 180 M N 0.043 119.683 119.600 0.067 0.000 2.593 180 M HA 0.513 4.990 4.480 -0.006 0.000 0.290 180 M C -1.184 175.195 176.300 0.132 0.000 1.244 180 M CA -1.083 54.257 55.300 0.067 0.000 0.857 180 M CB 2.580 35.200 32.600 0.034 0.000 1.738 180 M HN -0.070 nan 8.290 nan 0.000 0.461 181 F N -1.024 118.916 119.950 -0.018 0.000 2.662 181 F HA 0.922 5.446 4.527 -0.005 0.000 0.312 181 F C -1.601 174.191 175.800 -0.013 0.000 1.113 181 F CA -1.218 56.766 58.000 -0.025 0.000 0.951 181 F CB 0.975 39.962 39.000 -0.023 0.000 1.344 181 F HN 0.641 nan 8.300 nan 0.000 0.462 182 c N 1.697 120.384 118.600 0.145 0.000 2.529 182 c HA 1.032 5.599 4.570 -0.006 0.000 0.329 182 c C 0.007 174.185 174.090 0.146 0.000 1.194 182 c CA -0.309 56.031 56.329 0.019 0.000 1.779 182 c CB 0.647 43.116 42.510 -0.068 0.000 2.322 182 c HN 1.193 nan 8.230 nan 0.000 0.500 183 A N 1.006 123.911 122.820 0.141 0.000 2.606 183 A HA 1.000 5.317 4.320 -0.006 0.000 0.293 183 A C -0.156 177.540 177.584 0.187 0.000 1.082 183 A CA 0.377 52.481 52.037 0.112 0.000 0.685 183 A CB 1.128 20.121 19.000 -0.011 0.000 1.284 183 A HN 2.560 nan 8.150 nan 0.000 0.408 184 G N -0.409 108.472 108.800 0.135 0.000 2.250 184 G HA2 0.324 4.280 3.960 -0.006 0.000 0.196 184 G HA3 0.324 4.280 3.960 -0.006 0.000 0.196 184 G C 1.030 176.058 174.900 0.213 0.000 1.308 184 G CA 0.744 45.951 45.100 0.179 0.000 1.207 184 G HN 2.239 nan 8.290 nan 0.000 0.505 185 T N -0.483 114.061 114.554 -0.016 0.000 2.858 185 T HA -0.221 4.126 4.350 -0.006 0.000 0.263 185 T C 1.186 175.885 174.700 -0.001 0.000 1.072 185 T CA 2.318 64.406 62.100 -0.020 0.000 1.141 185 T CB -0.370 68.492 68.868 -0.009 0.000 0.821 185 T HN 0.675 nan 8.240 nan 0.000 0.517 186 K N 1.555 121.965 120.400 0.017 0.000 2.489 186 K HA -0.014 4.302 4.320 -0.006 0.000 0.278 186 K C 0.349 176.962 176.600 0.021 0.000 1.000 186 K CA -0.095 56.205 56.287 0.023 0.000 1.012 186 K CB 0.332 32.852 32.500 0.033 0.000 0.903 186 K HN 0.222 nan 8.250 nan 0.000 0.485 187 Q N 3.607 123.421 119.800 0.024 0.000 3.141 187 Q HA 0.032 4.369 4.340 -0.006 0.000 0.304 187 Q C -0.892 175.128 176.000 0.034 0.000 1.305 187 Q CA 0.710 56.532 55.803 0.032 0.000 0.929 187 Q CB -0.143 28.621 28.738 0.044 0.000 1.701 187 Q HN 0.464 nan 8.270 nan 0.000 0.483 188 E N 0.739 120.957 120.200 0.030 0.000 2.275 188 E HA 0.438 4.785 4.350 -0.006 0.000 0.270 188 E C -1.302 175.318 176.600 0.034 0.000 0.882 188 E CA -0.434 55.982 56.400 0.027 0.000 0.758 188 E CB 1.733 31.449 29.700 0.026 0.000 1.195 188 E HN 0.079 nan 8.360 nan 0.000 0.419 189 D N 0.618 121.036 120.400 0.029 0.000 2.808 189 D HA 0.392 5.028 4.640 -0.006 0.000 0.294 189 D C -1.482 174.835 176.300 0.027 0.000 1.278 189 D CA -0.301 53.722 54.000 0.038 0.000 0.756 189 D CB 1.060 41.873 40.800 0.022 0.000 1.271 189 D HN 0.436 nan 8.370 nan 0.000 0.425 190 A N -0.194 122.643 122.820 0.028 0.000 2.250 190 A HA 0.774 5.090 4.320 -0.006 0.000 0.283 190 A C 0.140 177.722 177.584 -0.004 0.000 1.206 190 A CA 0.112 52.159 52.037 0.016 0.000 0.840 190 A CB 0.531 19.533 19.000 0.003 0.000 1.220 190 A HN 0.786 nan 8.150 nan 0.000 0.505 191 c N -2.505 116.098 118.600 0.005 0.000 3.272 191 c HA 0.475 5.042 4.570 -0.006 0.000 0.363 191 c C -0.513 173.601 174.090 0.040 0.000 1.514 191 c CA -0.513 55.827 56.329 0.017 0.000 1.185 191 c CB 0.598 43.122 42.510 0.023 0.000 1.716 191 c HN 1.032 nan 8.230 nan 0.000 0.440 192 Q N 0.304 120.138 119.800 0.057 0.000 2.286 192 Q HA 0.395 4.731 4.340 -0.006 0.000 0.290 192 Q C 1.092 177.149 176.000 0.095 0.000 1.049 192 Q CA 1.966 57.821 55.803 0.086 0.000 0.923 192 Q CB 0.379 29.169 28.738 0.086 0.000 1.183 192 Q HN 1.570 nan 8.270 nan 0.000 0.383 193 G N 3.519 112.390 108.800 0.118 0.000 2.254 193 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.225 193 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.225 193 G C 0.431 175.391 174.900 0.099 0.000 1.003 193 G CA 0.218 45.388 45.100 0.117 0.000 0.622 193 G HN 0.728 nan 8.290 nan 0.000 0.507 194 D N 1.073 121.525 120.400 0.086 0.000 2.333 194 D HA 0.197 4.834 4.640 -0.006 0.000 0.208 194 D C 1.395 177.738 176.300 0.072 0.000 0.984 194 D CA 0.727 54.772 54.000 0.075 0.000 0.873 194 D CB 0.078 40.913 40.800 0.058 0.000 0.935 194 D HN 0.350 nan 8.370 nan 0.000 0.521 195 S N -0.484 115.268 115.700 0.087 0.000 2.573 195 S HA 0.240 4.707 4.470 -0.006 0.000 0.297 195 S C 1.561 176.170 174.600 0.014 0.000 1.280 195 S CA 0.943 59.203 58.200 0.101 0.000 1.061 195 S CB 0.754 64.094 63.200 0.233 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.262 111.067 108.800 0.009 0.000 2.225 196 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.254 196 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.254 196 G C 0.493 175.421 174.900 0.047 0.000 0.988 196 G CA 0.113 45.200 45.100 -0.022 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.527 197 G N 0.658 109.504 108.800 0.077 0.000 2.684 197 G HA2 0.529 4.485 3.960 -0.006 0.000 0.255 197 G HA3 0.529 4.485 3.960 -0.006 0.000 0.255 197 G C -2.074 172.924 174.900 0.163 0.000 1.219 197 G CA -0.145 45.023 45.100 0.115 0.000 0.901 197 G HN 0.344 nan 8.290 nan 0.000 0.548 198 P HA 0.164 nan 4.420 nan 0.000 0.285 198 P C -0.819 176.589 177.300 0.180 0.000 1.259 198 P CA -0.114 63.096 63.100 0.183 0.000 0.794 198 P CB 1.046 32.868 31.700 0.204 0.000 0.940 199 H N 3.416 122.543 119.070 0.097 0.000 2.708 199 H HA 0.455 5.007 4.556 -0.006 0.000 0.320 199 H C -1.227 174.111 175.328 0.017 0.000 0.991 199 H CA -0.701 55.352 56.048 0.009 0.000 1.243 199 H CB 0.974 30.677 29.762 -0.099 0.000 1.446 199 H HN 0.208 nan 8.280 nan 0.000 0.502 200 V N 2.676 122.446 119.914 -0.239 0.000 2.960 200 V HA 0.716 4.832 4.120 -0.006 0.000 0.315 200 V C -0.319 175.737 176.094 -0.063 0.000 1.087 200 V CA -0.748 61.507 62.300 -0.074 0.000 0.982 200 V CB 1.928 33.658 31.823 -0.155 0.000 1.039 200 V HN 0.700 nan 8.190 nan 0.000 0.437 201 T N 2.702 117.310 114.554 0.090 0.000 2.824 201 T HA 0.528 4.875 4.350 -0.006 0.000 0.282 201 T C -0.434 174.322 174.700 0.093 0.000 0.993 201 T CA -0.472 61.691 62.100 0.105 0.000 0.967 201 T CB 1.438 70.405 68.868 0.165 0.000 0.960 201 T HN 0.956 nan 8.240 nan 0.000 0.441 202 R N 2.676 123.147 120.500 -0.048 0.000 2.297 202 R HA 0.537 4.873 4.340 -0.006 0.000 0.308 202 R C -1.546 174.761 176.300 0.011 0.000 1.029 202 R CA -0.474 55.425 56.100 -0.335 0.000 0.929 202 R CB 0.410 30.334 30.300 -0.628 0.000 1.046 202 R HN 0.570 nan 8.270 nan 0.000 0.461 203 F N 4.891 124.813 119.950 -0.045 0.000 2.612 203 F HA 0.272 4.796 4.527 -0.006 0.000 0.332 203 F C -0.572 175.284 175.800 0.094 0.000 1.167 203 F CA -0.682 57.370 58.000 0.087 0.000 0.970 203 F CB 0.977 40.130 39.000 0.256 0.000 1.234 203 F HN 0.746 nan 8.300 nan 0.000 0.453 204 K N 5.178 125.279 120.400 -0.498 0.000 3.150 204 K HA -0.238 4.078 4.320 -0.006 0.000 0.267 204 K C -0.382 176.133 176.600 -0.142 0.000 1.028 204 K CA 1.127 57.201 56.287 -0.354 0.000 0.753 204 K CB -1.021 31.232 32.500 -0.412 0.000 1.288 204 K HN 0.886 nan 8.250 nan 0.000 0.473 205 D N -2.051 118.261 120.400 -0.147 0.000 3.090 205 D HA -0.125 4.511 4.640 -0.006 0.000 0.215 205 D C -0.509 175.767 176.300 -0.040 0.000 1.140 205 D CA 1.948 55.902 54.000 -0.077 0.000 0.937 205 D CB -1.001 39.797 40.800 -0.004 0.000 1.108 205 D HN 0.427 nan 8.370 nan 0.000 0.420 206 T N 0.426 114.915 114.554 -0.108 0.000 2.848 206 T HA 0.481 4.827 4.350 -0.006 0.000 0.285 206 T C -0.433 174.093 174.700 -0.290 0.000 0.995 206 T CA -0.466 61.573 62.100 -0.102 0.000 0.970 206 T CB 1.176 70.008 68.868 -0.061 0.000 0.976 206 T HN -0.119 nan 8.240 nan 0.000 0.441 207 Y N 2.243 122.351 120.300 -0.320 0.000 2.335 207 Y HA 0.580 5.126 4.550 -0.006 0.000 0.339 207 Y C -0.265 175.259 175.900 -0.626 0.000 0.987 207 Y CA -1.191 56.673 58.100 -0.394 0.000 1.140 207 Y CB 0.586 38.678 38.460 -0.613 0.000 1.173 207 Y HN 0.538 nan 8.280 nan 0.000 0.486 208 F N 1.823 121.745 119.950 -0.046 0.000 2.450 208 F HA 0.452 4.975 4.527 -0.006 0.000 0.332 208 F C 0.032 175.802 175.800 -0.050 0.000 1.093 208 F CA -1.286 56.700 58.000 -0.024 0.000 1.003 208 F CB 1.359 40.416 39.000 0.094 0.000 1.151 208 F HN 0.181 nan 8.300 nan 0.000 0.474 209 V N 3.153 123.138 119.914 0.118 0.000 2.521 209 V HA 0.199 4.315 4.120 -0.006 0.000 0.286 209 V C 0.525 176.739 176.094 0.200 0.000 1.034 209 V CA 0.619 62.983 62.300 0.107 0.000 1.045 209 V CB 0.721 32.597 31.823 0.087 0.000 0.974 209 V HN 1.006 nan 8.190 nan 0.000 0.480 210 T N 2.727 117.440 114.554 0.265 0.000 2.975 210 T HA 0.544 4.890 4.350 -0.006 0.000 0.261 210 T C 0.557 175.439 174.700 0.303 0.000 0.984 210 T CA 0.329 62.577 62.100 0.246 0.000 0.911 210 T CB 0.486 69.511 68.868 0.261 0.000 1.127 210 T HN 1.225 nan 8.240 nan 0.000 0.514 211 G N 0.587 109.618 108.800 0.386 0.000 2.608 211 G HA2 0.632 4.588 3.960 -0.006 0.000 0.291 211 G HA3 0.632 4.588 3.960 -0.006 0.000 0.291 211 G C -2.176 172.920 174.900 0.327 0.000 1.425 211 G CA -0.975 44.353 45.100 0.380 0.000 0.787 211 G HN 0.291 nan 8.290 nan 0.000 0.484 212 I N 0.779 121.518 120.570 0.280 0.000 2.447 212 I HA 0.274 4.441 4.170 -0.006 0.000 0.287 212 I C 0.137 176.386 176.117 0.221 0.000 1.023 212 I CA -1.045 60.391 61.300 0.227 0.000 1.083 212 I CB 2.225 40.304 38.000 0.132 0.000 1.245 212 I HN 0.199 nan 8.210 nan 0.000 0.434 213 V N 5.340 125.393 119.914 0.232 0.000 2.506 213 V HA -0.089 4.028 4.120 -0.006 0.000 0.296 213 V C 0.953 177.026 176.094 -0.036 0.000 1.004 213 V CA 0.899 63.205 62.300 0.009 0.000 1.150 213 V CB 0.617 32.477 31.823 0.062 0.000 0.911 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.350 120.918 115.700 -0.219 0.000 2.942 214 S HA 0.360 4.827 4.470 -0.006 0.000 0.220 214 S C 0.047 174.630 174.600 -0.029 0.000 0.945 214 S CA 0.135 58.339 58.200 0.006 0.000 0.851 214 S CB 0.471 63.662 63.200 -0.016 0.000 0.820 214 S HN 0.886 nan 8.310 nan 0.000 0.624 215 W N -0.383 120.639 121.300 -0.464 0.000 2.923 215 W HA 0.634 5.295 4.660 0.002 0.000 0.373 215 W C -0.659 175.615 176.519 -0.408 0.000 1.205 215 W CA -0.601 56.410 57.345 -0.557 0.000 1.180 215 W CB 0.371 29.169 29.460 -1.105 0.000 1.477 215 W HN 0.517 nan 8.180 nan 0.000 0.581 216 G N 0.144 108.981 108.800 0.062 0.000 2.601 216 G HA2 0.420 4.376 3.960 -0.006 0.000 0.291 216 G HA3 0.420 4.376 3.960 -0.006 0.000 0.291 216 G C -2.070 172.962 174.900 0.219 0.000 1.456 216 G CA -0.924 44.178 45.100 0.003 0.000 0.804 216 G HN 0.402 nan 8.290 nan 0.000 0.499 217 E N 0.652 120.979 120.200 0.212 0.000 1.936 217 E HA 0.477 4.823 4.350 -0.006 0.000 0.267 217 E C 0.730 177.389 176.600 0.098 0.000 1.076 217 E CA 0.569 57.097 56.400 0.215 0.000 0.870 217 E CB 0.920 30.776 29.700 0.259 0.000 1.093 217 E HN 1.391 nan 8.360 nan 0.000 0.411 221 A N 2.267 125.086 122.820 -0.002 0.000 2.816 221 A HA -0.233 4.083 4.320 -0.006 0.000 0.270 221 A C 1.278 178.851 177.584 -0.019 0.000 1.413 221 A CA 1.982 54.017 52.037 -0.002 0.000 0.866 221 A CB -1.301 17.713 19.000 0.023 0.000 1.032 221 A HN 0.915 nan 8.150 nan 0.000 0.642 222 R N -0.927 119.553 120.500 -0.034 0.000 0.587 222 R HA 0.285 4.621 4.340 -0.006 0.000 0.048 222 R C 2.049 178.296 176.300 -0.089 0.000 0.448 222 R CA 0.620 56.693 56.100 -0.045 0.000 2.164 222 R CB -0.712 29.568 30.300 -0.034 0.000 0.482 222 R HN 1.392 nan 8.270 nan 0.000 0.806 223 G N 1.395 110.067 108.800 -0.213 0.000 2.374 223 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.322 223 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.322 223 G C -0.075 174.592 174.900 -0.389 0.000 0.986 223 G CA 1.283 46.229 45.100 -0.257 0.000 0.712 223 G HN 0.149 nan 8.290 nan 0.000 0.525 224 K N -0.889 119.241 120.400 -0.450 0.000 2.316 224 K HA 0.644 4.960 4.320 -0.006 0.000 0.251 224 K C -0.755 175.516 176.600 -0.549 0.000 0.934 224 K CA -0.821 55.234 56.287 -0.388 0.000 0.802 224 K CB 1.625 34.035 32.500 -0.151 0.000 1.171 224 K HN 0.132 nan 8.250 nan 0.000 0.426 225 Y N -1.079 119.188 120.300 -0.054 0.000 2.650 225 Y HA 0.561 5.107 4.550 -0.006 0.000 0.331 225 Y C 1.116 176.910 175.900 -0.176 0.000 1.082 225 Y CA -1.027 57.025 58.100 -0.079 0.000 1.171 225 Y CB 1.287 39.710 38.460 -0.062 0.000 1.326 225 Y HN 0.647 nan 8.280 nan 0.000 0.513 226 G N 1.509 110.322 108.800 0.021 0.000 2.338 226 G HA2 0.532 4.489 3.960 -0.006 0.000 0.298 226 G HA3 0.532 4.489 3.960 -0.006 0.000 0.298 226 G C -0.965 173.657 174.900 -0.463 0.000 1.140 226 G CA -0.449 44.499 45.100 -0.253 0.000 0.860 226 G HN 0.338 nan 8.290 nan 0.000 0.470 227 I N 2.122 122.155 120.570 -0.894 0.000 2.336 227 I HA 0.348 4.514 4.170 -0.006 0.000 0.292 227 I C -0.831 174.641 176.117 -1.077 0.000 0.991 227 I CA -1.086 59.596 61.300 -1.030 0.000 1.227 227 I CB 0.781 37.722 38.000 -1.766 0.000 1.366 227 I HN 0.349 nan 8.210 nan 0.000 0.466 228 Y N 2.789 122.588 120.300 -0.835 0.000 2.509 228 Y HA 0.371 4.918 4.550 -0.005 0.000 0.341 228 Y C 0.954 176.516 175.900 -0.564 0.000 1.038 228 Y CA -0.880 56.762 58.100 -0.763 0.000 1.089 228 Y CB 1.456 39.211 38.460 -1.175 0.000 1.241 228 Y HN 0.416 nan 8.280 nan 0.000 0.468 229 T N 2.410 116.929 114.554 -0.060 0.000 2.888 229 T HA 0.039 4.385 4.350 -0.006 0.000 0.301 229 T C 0.119 174.971 174.700 0.253 0.000 1.001 229 T CA -0.445 61.711 62.100 0.093 0.000 1.147 229 T CB 0.087 69.015 68.868 0.100 0.000 0.931 229 T HN 0.385 nan 8.240 nan 0.000 0.541 230 K N 4.115 124.724 120.400 0.348 0.000 2.110 230 K HA 0.156 4.472 4.320 -0.006 0.000 0.260 230 K C 1.135 177.943 176.600 0.347 0.000 1.126 230 K CA -0.306 56.245 56.287 0.439 0.000 1.005 230 K CB -0.254 32.401 32.500 0.259 0.000 1.336 230 K HN 0.392 nan 8.250 nan 0.000 0.369 231 V N 2.561 122.685 119.914 0.351 0.000 2.380 231 V HA -0.300 3.816 4.120 -0.006 0.000 0.251 231 V C 2.220 178.459 176.094 0.242 0.000 1.063 231 V CA 2.455 64.948 62.300 0.323 0.000 1.055 231 V CB -0.761 31.220 31.823 0.264 0.000 0.657 231 V HN 0.922 nan 8.190 nan 0.000 0.455 232 T N -1.594 113.028 114.554 0.114 0.000 3.025 232 T HA -0.047 4.300 4.350 -0.006 0.000 0.270 232 T C 1.567 176.262 174.700 -0.009 0.000 1.126 232 T CA 1.183 63.303 62.100 0.035 0.000 1.105 232 T CB -0.284 68.546 68.868 -0.063 0.000 0.884 232 T HN 0.500 nan 8.240 nan 0.000 0.522 233 A N -0.032 122.745 122.820 -0.073 0.000 2.238 233 A HA 0.510 4.827 4.320 -0.006 0.000 0.210 233 A C 0.982 178.298 177.584 -0.447 0.000 1.179 233 A CA -0.157 51.687 52.037 -0.322 0.000 0.827 233 A CB -0.333 18.339 19.000 -0.547 0.000 0.856 233 A HN 0.532 nan 8.150 nan 0.000 0.488 234 F N -0.810 119.208 119.950 0.114 0.000 2.805 234 F HA 0.345 4.868 4.527 -0.006 0.000 0.317 234 F C 1.123 177.096 175.800 0.287 0.000 1.146 234 F CA -0.344 57.786 58.000 0.217 0.000 1.265 234 F CB 0.055 39.152 39.000 0.161 0.000 0.992 234 F HN 0.035 nan 8.300 nan 0.000 0.511 235 L N -0.285 121.125 121.223 0.313 0.000 2.093 235 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 235 L C 2.372 179.382 176.870 0.234 0.000 1.085 235 L CA 1.094 56.084 54.840 0.251 0.000 0.755 235 L CB -0.309 41.845 42.059 0.159 0.000 0.904 235 L HN 0.024 nan 8.230 nan 0.000 0.435 236 K N -0.789 119.749 120.400 0.230 0.000 2.103 236 K HA -0.190 4.127 4.320 -0.006 0.000 0.204 236 K C 1.797 178.532 176.600 0.225 0.000 1.052 236 K CA 1.148 57.544 56.287 0.182 0.000 0.945 236 K CB -0.446 32.148 32.500 0.157 0.000 0.722 236 K HN 0.376 nan 8.250 nan 0.000 0.443 237 W N 1.877 123.289 121.300 0.187 0.000 2.355 237 W HA -0.097 4.559 4.660 -0.005 0.000 0.309 237 W C 1.765 178.359 176.519 0.125 0.000 1.206 237 W CA 1.224 58.691 57.345 0.203 0.000 1.284 237 W CB -0.214 29.494 29.460 0.412 0.000 1.145 237 W HN -0.103 nan 8.180 nan 0.000 0.502 238 I N 0.383 121.208 120.570 0.424 0.000 2.179 238 I HA -0.311 3.855 4.170 -0.006 0.000 0.242 238 I C 1.999 178.071 176.117 -0.076 0.000 1.088 238 I CA 2.076 63.488 61.300 0.187 0.000 1.357 238 I CB -0.688 37.491 38.000 0.298 0.000 1.051 238 I HN -0.072 nan 8.210 nan 0.000 0.409 239 D N 0.438 120.837 120.400 -0.001 0.000 2.123 239 D HA -0.178 4.459 4.640 -0.006 0.000 0.196 239 D C 2.387 178.606 176.300 -0.136 0.000 0.992 239 D CA 1.282 55.252 54.000 -0.050 0.000 0.833 239 D CB 0.113 40.920 40.800 0.013 0.000 0.954 239 D HN 0.152 nan 8.370 nan 0.000 0.455 240 R N -0.216 120.183 120.500 -0.168 0.000 2.066 240 R HA -0.022 4.315 4.340 -0.006 0.000 0.232 240 R C 2.406 178.512 176.300 -0.324 0.000 1.131 240 R CA 1.252 57.223 56.100 -0.215 0.000 0.955 240 R CB -0.226 29.945 30.300 -0.215 0.000 0.851 240 R HN 0.068 nan 8.270 nan 0.000 0.432 241 S N 1.059 116.446 115.700 -0.521 0.000 2.400 241 S HA -0.103 4.363 4.470 -0.006 0.000 0.232 241 S C 1.687 175.980 174.600 -0.512 0.000 1.025 241 S CA 1.221 59.083 58.200 -0.562 0.000 0.993 241 S CB -0.060 62.631 63.200 -0.849 0.000 0.808 241 S HN 0.284 nan 8.310 nan 0.000 0.478 242 M N 0.631 119.865 119.600 -0.610 0.000 2.633 242 M HA 0.087 4.563 4.480 -0.006 0.000 0.226 242 M C -0.039 176.053 176.300 -0.347 0.000 1.137 242 M CA 0.756 55.469 55.300 -0.979 0.000 1.020 242 M CB -0.143 32.011 32.600 -0.743 0.000 1.675 242 M HN 0.070 nan 8.290 nan 0.000 0.500 243 K N 0.179 120.469 120.400 -0.184 0.000 3.123 243 K HA 0.243 4.559 4.320 -0.006 0.000 0.209 243 K C -0.656 175.922 176.600 -0.037 0.000 1.132 243 K CA -0.197 56.059 56.287 -0.051 0.000 0.992 243 K CB 0.659 33.124 32.500 -0.057 0.000 0.773 243 K HN 0.076 nan 8.250 nan 0.000 0.458 244 T N 0.000 114.553 114.554 -0.002 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 244 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 244 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658