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 3liw_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 EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.068 176.117 -0.081 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 4.452 124.320 119.914 -0.076 0.000 2.461 17 V HA 0.512 4.624 4.120 -0.014 0.000 0.275 17 V C 1.364 177.402 176.094 -0.093 0.000 1.047 17 V CA 0.546 62.767 62.300 -0.132 0.000 0.955 17 V CB 1.058 32.831 31.823 -0.082 0.000 0.988 17 V HN 1.120 nan 8.190 nan 0.000 0.471 18 G N 4.000 112.726 108.800 -0.123 0.000 2.356 18 G HA2 -0.190 3.762 3.960 -0.014 0.000 0.296 18 G HA3 -0.190 3.762 3.960 -0.014 0.000 0.296 18 G C 0.665 175.544 174.900 -0.035 0.000 1.022 18 G CA 0.529 45.595 45.100 -0.056 0.000 0.961 18 G HN 1.232 nan 8.290 nan 0.000 0.510 19 G N -1.201 107.570 108.800 -0.047 0.000 3.372 19 G HA2 0.591 4.543 3.960 -0.014 0.000 0.178 19 G HA3 0.591 4.543 3.960 -0.014 0.000 0.178 19 G C 0.083 174.962 174.900 -0.035 0.000 1.817 19 G CA 0.724 45.803 45.100 -0.035 0.000 0.996 19 G HN 0.774 nan 8.290 nan 0.000 0.559 20 Q N -1.402 118.371 119.800 -0.045 0.000 2.435 20 Q HA 0.387 4.719 4.340 -0.014 0.000 0.282 20 Q C -1.366 174.594 176.000 -0.066 0.000 1.020 20 Q CA -0.579 55.198 55.803 -0.044 0.000 0.820 20 Q CB 2.278 30.996 28.738 -0.033 0.000 1.436 20 Q HN 0.557 nan 8.270 nan 0.000 0.395 21 E N 0.980 121.142 120.200 -0.063 0.000 2.338 21 E HA 0.208 4.549 4.350 -0.014 0.000 0.272 21 E C -0.866 175.677 176.600 -0.094 0.000 1.029 21 E CA -0.342 56.009 56.400 -0.082 0.000 0.872 21 E CB 0.589 30.254 29.700 -0.058 0.000 1.015 21 E HN 0.636 nan 8.360 nan 0.000 0.417 22 c N 6.451 124.972 118.600 -0.133 0.000 2.624 22 c HA 0.136 4.698 4.570 -0.014 0.000 0.397 22 c C 0.471 174.492 174.090 -0.115 0.000 1.331 22 c CA -0.660 55.583 56.329 -0.143 0.000 1.716 22 c CB -0.928 41.463 42.510 -0.198 0.000 2.452 22 c HN 0.572 nan 8.230 nan 0.000 0.586 23 K N 1.973 122.315 120.400 -0.097 0.000 2.120 23 K HA 0.143 4.454 4.320 -0.014 0.000 0.245 23 K C 0.108 176.654 176.600 -0.091 0.000 1.024 23 K CA -0.389 55.853 56.287 -0.076 0.000 0.906 23 K CB 0.315 32.781 32.500 -0.057 0.000 1.051 23 K HN 0.615 nan 8.250 nan 0.000 0.491 24 D N 0.033 120.391 120.400 -0.071 0.000 2.581 24 D HA 0.068 4.700 4.640 -0.014 0.000 0.238 24 D C 0.979 177.220 176.300 -0.098 0.000 1.145 24 D CA 1.933 55.888 54.000 -0.075 0.000 0.866 24 D CB -0.009 40.761 40.800 -0.050 0.000 1.151 24 D HN 0.649 nan 8.370 nan 0.000 0.500 25 G N 3.450 112.171 108.800 -0.131 0.000 2.168 25 G HA2 -0.356 3.596 3.960 -0.014 0.000 0.263 25 G HA3 -0.356 3.596 3.960 -0.014 0.000 0.263 25 G C 0.976 175.726 174.900 -0.250 0.000 0.977 25 G CA 0.638 45.636 45.100 -0.170 0.000 0.659 25 G HN 0.617 nan 8.290 nan 0.000 0.533 26 E N -1.115 118.932 120.200 -0.254 0.000 2.230 26 E HA 0.085 4.426 4.350 -0.014 0.000 0.192 26 E C 0.892 177.176 176.600 -0.526 0.000 0.987 26 E CA 1.083 57.301 56.400 -0.303 0.000 0.841 26 E CB 0.139 29.724 29.700 -0.192 0.000 0.783 26 E HN 0.532 nan 8.360 nan 0.000 0.481 27 c N 1.624 119.877 118.600 -0.579 0.000 3.163 27 c HA 0.258 4.819 4.570 -0.014 0.000 0.228 27 c C -1.740 171.788 174.090 -0.938 0.000 1.593 27 c CA -1.246 54.595 56.329 -0.813 0.000 1.489 27 c CB -0.282 41.975 42.510 -0.421 0.000 2.294 27 c HN 0.254 nan 8.230 nan 0.000 0.508 28 P HA -0.127 nan 4.420 nan 0.000 0.216 28 P C 1.081 178.100 177.300 -0.469 0.000 1.150 28 P CA 1.510 64.186 63.100 -0.707 0.000 0.837 28 P CB -0.066 31.253 31.700 -0.636 0.000 0.786 29 W N -0.597 120.654 121.300 -0.081 0.000 3.077 29 W HA 0.217 4.868 4.660 -0.015 0.000 0.245 29 W C 0.677 177.193 176.519 -0.005 0.000 1.316 29 W CA -0.479 56.838 57.345 -0.047 0.000 1.537 29 W CB -1.771 27.658 29.460 -0.052 0.000 1.131 29 W HN -0.071 nan 8.180 nan 0.000 0.695 30 Q N 2.372 122.168 119.800 -0.008 0.000 2.332 30 Q HA 0.459 4.791 4.340 -0.014 0.000 0.263 30 Q C -0.439 175.618 176.000 0.096 0.000 0.979 30 Q CA 0.321 56.168 55.803 0.074 0.000 0.885 30 Q CB 0.977 29.711 28.738 -0.006 0.000 1.218 30 Q HN 0.236 nan 8.270 nan 0.000 0.405 31 A N 3.903 126.795 122.820 0.119 0.000 2.413 31 A HA 0.754 5.065 4.320 -0.014 0.000 0.307 31 A C -1.871 175.762 177.584 0.082 0.000 1.087 31 A CA -0.750 51.346 52.037 0.098 0.000 0.750 31 A CB 1.403 20.458 19.000 0.091 0.000 1.296 31 A HN 0.691 nan 8.150 nan 0.000 0.423 32 L N 2.074 123.318 121.223 0.035 0.000 2.376 32 L HA 0.585 4.916 4.340 -0.014 0.000 0.275 32 L C -1.167 175.626 176.870 -0.128 0.000 0.987 32 L CA -0.280 54.529 54.840 -0.052 0.000 0.828 32 L CB 1.361 43.347 42.059 -0.121 0.000 1.249 32 L HN 0.624 nan 8.230 nan 0.000 0.409 33 L N 6.453 127.495 121.223 -0.301 0.000 2.319 33 L HA 0.486 4.818 4.340 -0.014 0.000 0.280 33 L C -0.048 176.522 176.870 -0.500 0.000 1.099 33 L CA -0.459 54.133 54.840 -0.412 0.000 0.828 33 L CB 0.615 42.136 42.059 -0.895 0.000 1.150 33 L HN 0.618 nan 8.230 nan 0.000 0.442 34 I N 0.053 120.605 120.570 -0.030 0.000 2.569 34 I HA 0.512 4.674 4.170 -0.014 0.000 0.296 34 I C -0.302 176.082 176.117 0.445 0.000 1.028 34 I CA -0.955 60.433 61.300 0.147 0.000 1.082 34 I CB 1.825 39.867 38.000 0.069 0.000 1.264 34 I HN 0.570 nan 8.210 nan 0.000 0.429 35 N N 3.437 122.423 118.700 0.478 0.000 2.374 35 N HA 0.127 4.858 4.740 -0.014 0.000 0.284 35 N C 0.391 176.005 175.510 0.175 0.000 1.280 35 N CA -0.381 52.861 53.050 0.321 0.000 0.963 35 N CB 0.148 38.714 38.487 0.132 0.000 1.141 35 N HN 0.689 nan 8.380 nan 0.000 0.565 36 E N -1.192 119.070 120.200 0.104 0.000 2.265 36 E HA -0.218 4.123 4.350 -0.014 0.000 0.196 36 E C 0.503 177.131 176.600 0.048 0.000 0.996 36 E CA 0.958 57.395 56.400 0.061 0.000 0.832 36 E CB -0.097 29.623 29.700 0.034 0.000 0.756 36 E HN 0.726 nan 8.360 nan 0.000 0.491 37 E N 0.627 120.859 120.200 0.054 0.000 2.465 37 E HA -0.001 4.341 4.350 -0.014 0.000 0.191 37 E C -0.415 176.210 176.600 0.042 0.000 1.053 37 E CA -0.045 56.379 56.400 0.040 0.000 0.869 37 E CB -0.194 29.527 29.700 0.035 0.000 0.977 37 E HN 0.189 nan 8.360 nan 0.000 0.483 38 N N 1.250 119.985 118.700 0.058 0.000 2.747 38 N HA -0.148 4.584 4.740 -0.014 0.000 0.249 38 N C -1.170 174.360 175.510 0.033 0.000 1.107 38 N CA 0.334 53.409 53.050 0.043 0.000 0.707 38 N CB -0.348 38.147 38.487 0.014 0.000 1.054 38 N HN 0.240 nan 8.380 nan 0.000 0.555 39 E N 0.548 120.792 120.200 0.073 0.000 2.175 39 E HA 0.336 4.677 4.350 -0.014 0.000 0.278 39 E C 0.629 177.293 176.600 0.106 0.000 0.969 39 E CA -0.393 56.047 56.400 0.066 0.000 0.796 39 E CB 1.431 31.181 29.700 0.083 0.000 1.104 39 E HN 0.303 nan 8.360 nan 0.000 0.395 40 G N 1.729 110.530 108.800 0.003 0.000 2.406 40 G HA2 0.264 4.216 3.960 -0.014 0.000 0.251 40 G HA3 0.264 4.216 3.960 -0.014 0.000 0.251 40 G C 0.111 175.041 174.900 0.050 0.000 1.271 40 G CA -0.248 44.811 45.100 -0.069 0.000 0.859 40 G HN 0.530 nan 8.290 nan 0.000 0.540 41 F N -0.921 119.020 119.950 -0.016 0.000 2.880 41 F HA 0.569 5.087 4.527 -0.015 0.000 0.346 41 F C 0.204 175.992 175.800 -0.020 0.000 1.054 41 F CA -1.389 56.605 58.000 -0.010 0.000 1.151 41 F CB 0.097 39.084 39.000 -0.022 0.000 1.066 41 F HN 0.496 nan 8.300 nan 0.000 0.566 42 c N 0.493 118.780 118.600 -0.522 0.000 3.312 42 c HA 0.783 5.345 4.570 -0.014 0.000 0.332 42 c C 0.568 174.486 174.090 -0.287 0.000 1.340 42 c CA -0.535 55.596 56.329 -0.331 0.000 1.265 42 c CB 1.200 43.481 42.510 -0.382 0.000 1.563 42 c HN 0.705 nan 8.230 nan 0.000 0.471 43 G N -0.078 108.650 108.800 -0.121 0.000 2.705 43 G HA2 0.855 4.807 3.960 -0.014 0.000 0.299 43 G HA3 0.855 4.807 3.960 -0.014 0.000 0.299 43 G C -0.418 174.464 174.900 -0.030 0.000 1.315 43 G CA 0.081 45.161 45.100 -0.033 0.000 1.045 43 G HN 1.387 nan 8.290 nan 0.000 0.517 44 G N -2.070 106.754 108.800 0.041 0.000 2.623 44 G HA2 0.547 4.499 3.960 -0.014 0.000 0.290 44 G HA3 0.547 4.499 3.960 -0.014 0.000 0.290 44 G C -1.344 173.632 174.900 0.127 0.000 1.437 44 G CA -0.382 44.760 45.100 0.069 0.000 0.798 44 G HN 0.654 nan 8.290 nan 0.000 0.488 45 T N 1.022 115.666 114.554 0.151 0.000 2.807 45 T HA 0.478 4.820 4.350 -0.014 0.000 0.279 45 T C 0.235 175.048 174.700 0.187 0.000 0.993 45 T CA -0.200 62.015 62.100 0.191 0.000 0.970 45 T CB 1.255 70.233 68.868 0.184 0.000 0.950 45 T HN 0.409 nan 8.240 nan 0.000 0.441 46 I N 3.980 124.674 120.570 0.206 0.000 2.452 46 I HA 0.114 4.275 4.170 -0.014 0.000 0.287 46 I C 1.017 177.244 176.117 0.183 0.000 1.079 46 I CA 0.022 61.435 61.300 0.188 0.000 1.387 46 I CB 0.639 38.747 38.000 0.180 0.000 1.404 46 I HN 0.600 nan 8.210 nan 0.000 0.522 47 L N 5.099 126.441 121.223 0.198 0.000 2.470 47 L HA 0.171 4.503 4.340 -0.014 0.000 0.219 47 L C 0.765 177.759 176.870 0.207 0.000 1.071 47 L CA 0.257 55.208 54.840 0.184 0.000 0.850 47 L CB -0.054 42.125 42.059 0.200 0.000 1.040 47 L HN 0.803 nan 8.230 nan 0.000 0.475 48 S N -2.060 113.809 115.700 0.282 0.000 2.655 48 S HA 0.075 4.537 4.470 -0.014 0.000 0.266 48 S C 0.378 175.189 174.600 0.351 0.000 1.149 48 S CA -0.313 58.102 58.200 0.358 0.000 0.818 48 S CB 1.108 64.520 63.200 0.353 0.000 1.130 48 S HN 0.255 nan 8.310 nan 0.000 0.476 49 E N 0.025 120.374 120.200 0.249 0.000 2.265 49 E HA -0.113 4.229 4.350 -0.014 0.000 0.196 49 E C 0.508 176.879 176.600 -0.382 0.000 0.996 49 E CA 1.324 57.582 56.400 -0.237 0.000 0.832 49 E CB -0.402 28.939 29.700 -0.598 0.000 0.756 49 E HN 0.563 nan 8.360 nan 0.000 0.491 50 F N -0.703 119.207 119.950 -0.068 0.000 2.720 50 F HA 0.292 4.812 4.527 -0.011 0.000 0.301 50 F C -0.034 175.493 175.800 -0.455 0.000 1.103 50 F CA -0.212 57.621 58.000 -0.279 0.000 1.291 50 F CB 0.565 39.330 39.000 -0.392 0.000 1.086 50 F HN -0.130 nan 8.300 nan 0.000 0.592 51 Y N 0.645 121.068 120.300 0.205 0.000 2.393 51 Y HA 0.558 5.101 4.550 -0.011 0.000 0.341 51 Y C -0.083 175.895 175.900 0.130 0.000 0.988 51 Y CA -1.467 56.726 58.100 0.154 0.000 1.078 51 Y CB 1.364 39.906 38.460 0.137 0.000 1.203 51 Y HN -0.344 nan 8.280 nan 0.000 0.453 52 I N 4.416 125.156 120.570 0.283 0.000 2.509 52 I HA 0.297 4.459 4.170 -0.014 0.000 0.293 52 I C -0.977 175.273 176.117 0.222 0.000 1.020 52 I CA -0.937 60.491 61.300 0.213 0.000 1.088 52 I CB 1.823 39.920 38.000 0.162 0.000 1.267 52 I HN 0.430 nan 8.210 nan 0.000 0.430 53 L N 5.435 126.773 121.223 0.193 0.000 2.295 53 L HA 0.717 5.049 4.340 -0.014 0.000 0.285 53 L C -0.078 176.873 176.870 0.134 0.000 1.035 53 L CA 0.645 55.595 54.840 0.183 0.000 0.806 53 L CB 1.601 43.772 42.059 0.187 0.000 1.214 53 L HN 0.790 nan 8.230 nan 0.000 0.426 54 T N 2.935 117.552 114.554 0.105 0.000 2.671 54 T HA 0.796 5.137 4.350 -0.014 0.000 0.300 54 T C -1.381 173.306 174.700 -0.022 0.000 1.238 54 T CA -0.075 62.042 62.100 0.029 0.000 1.020 54 T CB 1.182 70.037 68.868 -0.020 0.000 1.503 54 T HN 0.855 nan 8.240 nan 0.000 0.497 55 A N 0.664 123.416 122.820 -0.114 0.000 2.331 55 A HA 0.715 5.027 4.320 -0.014 0.000 0.283 55 A C 1.440 178.843 177.584 -0.301 0.000 1.142 55 A CA 0.250 52.178 52.037 -0.183 0.000 0.812 55 A CB 0.329 19.191 19.000 -0.230 0.000 1.074 55 A HN 1.174 nan 8.150 nan 0.000 0.497 56 A N 1.352 123.955 122.820 -0.362 0.000 1.972 56 A HA -0.157 4.155 4.320 -0.014 0.000 0.219 56 A C 1.805 178.952 177.584 -0.729 0.000 1.169 56 A CA 1.783 53.499 52.037 -0.534 0.000 0.635 56 A CB -0.958 17.597 19.000 -0.741 0.000 0.810 56 A HN 1.092 nan 8.150 nan 0.000 0.446 57 H N -1.852 116.672 119.070 -0.910 0.000 2.491 57 H HA -0.076 4.473 4.556 -0.013 0.000 0.290 57 H C 1.805 177.032 175.328 -0.168 0.000 1.050 57 H CA 1.412 57.042 56.048 -0.697 0.000 1.309 57 H CB -0.774 28.500 29.762 -0.814 0.000 1.392 57 H HN 0.402 nan 8.280 nan 0.000 0.554 58 c N 1.271 119.538 118.600 -0.555 0.000 2.432 58 c HA 0.023 4.585 4.570 -0.014 0.000 0.282 58 c C 2.896 176.957 174.090 -0.049 0.000 1.388 58 c CA 0.211 56.378 56.329 -0.271 0.000 1.777 58 c CB -1.034 41.287 42.510 -0.315 0.000 1.882 58 c HN 0.521 nan 8.230 nan 0.000 0.520 59 L N -1.067 120.142 121.223 -0.023 0.000 2.465 59 L HA -0.075 4.256 4.340 -0.014 0.000 0.224 59 L C 0.398 177.235 176.870 -0.056 0.000 1.145 59 L CA 0.910 55.732 54.840 -0.030 0.000 0.834 59 L CB -0.455 41.584 42.059 -0.033 0.000 0.944 59 L HN 0.386 nan 8.230 nan 0.000 0.451 60 Y N 0.635 120.890 120.300 -0.075 0.000 2.845 60 Y HA 0.468 5.011 4.550 -0.012 0.000 0.385 60 Y C 1.048 176.909 175.900 -0.066 0.000 1.133 60 Y CA -1.476 56.609 58.100 -0.025 0.000 1.660 60 Y CB -0.869 37.616 38.460 0.042 0.000 1.683 60 Y HN -0.025 nan 8.280 nan 0.000 0.503 61 A N 0.651 123.196 122.820 -0.458 0.000 2.613 61 A HA 0.270 4.582 4.320 -0.014 0.000 0.230 61 A C 1.610 179.137 177.584 -0.095 0.000 1.051 61 A CA 0.854 52.646 52.037 -0.408 0.000 0.754 61 A CB 0.182 18.686 19.000 -0.828 0.000 0.979 61 A HN 0.695 nan 8.150 nan 0.000 0.510 62 K N 2.014 122.393 120.400 -0.036 0.000 1.995 62 K HA 0.072 4.383 4.320 -0.014 0.000 0.207 62 K C 1.313 177.967 176.600 0.090 0.000 1.041 62 K CA 1.697 57.994 56.287 0.017 0.000 0.942 62 K CB -0.231 32.264 32.500 -0.009 0.000 0.731 62 K HN 0.893 nan 8.250 nan 0.000 0.439 63 R N 0.114 120.661 120.500 0.078 0.000 2.445 63 R HA 0.566 4.897 4.340 -0.014 0.000 0.308 63 R C -1.268 175.139 176.300 0.178 0.000 0.961 63 R CA -0.702 55.428 56.100 0.050 0.000 0.862 63 R CB 0.691 30.991 30.300 -0.000 0.000 1.144 63 R HN 0.496 nan 8.270 nan 0.000 0.447 64 F N 0.719 120.721 119.950 0.086 0.000 2.645 64 F HA 0.610 5.132 4.527 -0.009 0.000 0.310 64 F C -1.486 174.383 175.800 0.115 0.000 1.102 64 F CA -1.134 56.967 58.000 0.168 0.000 0.952 64 F CB 1.397 40.621 39.000 0.373 0.000 1.326 64 F HN 0.319 nan 8.300 nan 0.000 0.456 65 K N 0.833 121.389 120.400 0.261 0.000 2.349 65 K HA 0.836 5.148 4.320 -0.014 0.000 0.243 65 K C -1.774 174.969 176.600 0.238 0.000 1.058 65 K CA -1.362 55.002 56.287 0.128 0.000 0.871 65 K CB 2.725 35.264 32.500 0.064 0.000 1.337 65 K HN 0.500 nan 8.250 nan 0.000 0.469 66 V N 1.593 121.607 119.914 0.167 0.000 2.444 66 V HA 0.387 4.499 4.120 -0.014 0.000 0.294 66 V C -0.576 175.596 176.094 0.130 0.000 1.022 66 V CA -0.784 61.607 62.300 0.152 0.000 0.850 66 V CB 1.342 33.261 31.823 0.160 0.000 0.992 66 V HN 0.594 nan 8.190 nan 0.000 0.426 67 R N 3.697 124.241 120.500 0.074 0.000 2.407 67 R HA 0.806 5.137 4.340 -0.014 0.000 0.303 67 R C -0.822 175.520 176.300 0.071 0.000 0.981 67 R CA -0.384 55.754 56.100 0.063 0.000 0.905 67 R CB 1.780 32.074 30.300 -0.010 0.000 1.099 67 R HN 0.685 nan 8.270 nan 0.000 0.459 68 V N 1.014 120.988 119.914 0.099 0.000 3.001 68 V HA 0.818 4.930 4.120 -0.014 0.000 0.314 68 V C 0.554 176.690 176.094 0.069 0.000 1.099 68 V CA 0.024 62.376 62.300 0.085 0.000 0.989 68 V CB 1.545 33.419 31.823 0.085 0.000 1.040 68 V HN 0.953 nan 8.190 nan 0.000 0.434 69 G N 1.519 110.350 108.800 0.052 0.000 2.159 69 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.256 69 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.256 69 G C -0.146 174.778 174.900 0.040 0.000 0.977 69 G CA 0.536 45.656 45.100 0.033 0.000 0.652 69 G HN 1.209 nan 8.290 nan 0.000 0.531 70 D N -0.804 119.639 120.400 0.071 0.000 2.210 70 D HA 0.683 5.315 4.640 -0.014 0.000 0.249 70 D C 1.430 177.882 176.300 0.254 0.000 1.062 70 D CA -0.648 53.409 54.000 0.095 0.000 0.891 70 D CB 0.590 41.388 40.800 -0.003 0.000 1.186 70 D HN 0.203 nan 8.370 nan 0.000 0.432 71 R N 1.839 122.473 120.500 0.224 0.000 2.507 71 R HA 0.206 4.538 4.340 -0.014 0.000 0.230 71 R C 0.022 176.502 176.300 0.300 0.000 0.897 71 R CA -0.185 56.057 56.100 0.237 0.000 1.006 71 R CB 0.516 30.850 30.300 0.056 0.000 1.341 71 R HN 0.409 nan 8.270 nan 0.000 0.604 72 N N 0.761 119.589 118.700 0.214 0.000 2.558 72 N HA 0.018 4.750 4.740 -0.014 0.000 0.285 72 N C 0.395 175.944 175.510 0.066 0.000 1.112 72 N CA 0.008 53.154 53.050 0.161 0.000 0.857 72 N CB 1.507 40.043 38.487 0.083 0.000 1.376 72 N HN -0.066 nan 8.380 nan 0.000 0.526 73 T N 0.020 114.586 114.554 0.019 0.000 3.035 73 T HA -0.035 4.306 4.350 -0.014 0.000 0.268 73 T C 1.058 175.738 174.700 -0.033 0.000 1.109 73 T CA 0.826 62.875 62.100 -0.085 0.000 1.119 73 T CB -0.091 68.666 68.868 -0.185 0.000 0.900 73 T HN 0.552 nan 8.240 nan 0.000 0.503 74 E N 1.202 121.404 120.200 0.004 0.000 2.160 74 E HA -0.092 4.250 4.350 -0.014 0.000 0.195 74 E C 0.237 176.837 176.600 -0.000 0.000 0.991 74 E CA 0.836 57.240 56.400 0.006 0.000 0.810 74 E CB -0.037 29.674 29.700 0.019 0.000 0.742 74 E HN 0.800 nan 8.360 nan 0.000 0.466 75 Q N -0.737 119.062 119.800 -0.001 0.000 2.479 75 Q HA 0.313 4.645 4.340 -0.014 0.000 0.276 75 Q C -1.357 174.640 176.000 -0.006 0.000 0.989 75 Q CA -0.477 55.324 55.803 -0.004 0.000 0.864 75 Q CB 0.731 29.469 28.738 0.001 0.000 1.444 75 Q HN -0.149 nan 8.270 nan 0.000 0.388 76 E N 1.001 121.195 120.200 -0.010 0.000 2.324 76 E HA 0.015 4.357 4.350 -0.014 0.000 0.271 76 E C -0.013 176.584 176.600 -0.005 0.000 1.028 76 E CA 0.278 56.672 56.400 -0.010 0.000 0.890 76 E CB 0.761 30.453 29.700 -0.014 0.000 1.004 76 E HN 0.802 nan 8.360 nan 0.000 0.431 77 E N 3.040 123.239 120.200 -0.003 0.000 2.307 77 E HA 0.113 4.455 4.350 -0.014 0.000 0.195 77 E C 1.070 177.668 176.600 -0.003 0.000 0.975 77 E CA 0.619 57.018 56.400 -0.001 0.000 0.878 77 E CB 0.572 30.273 29.700 0.002 0.000 0.845 77 E HN 0.669 nan 8.360 nan 0.000 0.488 78 G N -0.397 108.400 108.800 -0.004 0.000 2.296 78 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.188 78 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.188 78 G C 0.996 175.894 174.900 -0.004 0.000 1.000 78 G CA -0.127 44.970 45.100 -0.006 0.000 0.672 78 G HN 0.536 nan 8.290 nan 0.000 0.483 79 G N 0.558 109.358 108.800 0.000 0.000 2.796 79 G HA2 0.381 4.333 3.960 -0.014 0.000 0.210 79 G HA3 0.381 4.333 3.960 -0.014 0.000 0.210 79 G C 0.653 175.560 174.900 0.012 0.000 1.146 79 G CA 0.882 45.984 45.100 0.005 0.000 0.779 79 G HN 0.683 nan 8.290 nan 0.000 0.535 80 E N 0.640 120.845 120.200 0.009 0.000 2.374 80 E HA 0.563 4.904 4.350 -0.014 0.000 0.260 80 E C -0.620 175.988 176.600 0.013 0.000 1.101 80 E CA -0.395 56.014 56.400 0.015 0.000 0.907 80 E CB 1.712 31.413 29.700 0.002 0.000 1.014 80 E HN 0.111 nan 8.360 nan 0.000 0.427 81 A N 1.761 124.602 122.820 0.035 0.000 2.488 81 A HA 0.482 4.793 4.320 -0.014 0.000 0.298 81 A C -1.022 176.579 177.584 0.029 0.000 1.044 81 A CA -0.844 51.199 52.037 0.010 0.000 0.693 81 A CB 1.604 20.632 19.000 0.048 0.000 1.272 81 A HN 0.329 nan 8.150 nan 0.000 0.402 82 V N 3.610 123.472 119.914 -0.086 0.000 2.481 82 V HA 0.474 4.586 4.120 -0.014 0.000 0.286 82 V C -0.289 175.664 176.094 -0.235 0.000 1.042 82 V CA -0.365 61.900 62.300 -0.057 0.000 0.928 82 V CB 1.314 33.107 31.823 -0.050 0.000 0.986 82 V HN 0.885 nan 8.190 nan 0.000 0.462 83 H N 2.686 121.753 119.070 -0.006 0.000 2.600 83 H HA 0.442 4.988 4.556 -0.016 0.000 0.357 83 H C -0.689 174.632 175.328 -0.013 0.000 1.106 83 H CA -0.658 55.384 56.048 -0.011 0.000 1.193 83 H CB 2.334 32.092 29.762 -0.008 0.000 1.594 83 H HN 0.663 nan 8.280 nan 0.000 0.526 84 E N 1.725 121.960 120.200 0.058 0.000 2.349 84 E HA 0.220 4.562 4.350 -0.014 0.000 0.265 84 E C -0.305 176.293 176.600 -0.003 0.000 1.064 84 E CA -0.746 55.652 56.400 -0.004 0.000 0.886 84 E CB 2.133 31.814 29.700 -0.032 0.000 1.036 84 E HN 0.166 nan 8.360 nan 0.000 0.413 85 V N 2.545 122.404 119.914 -0.090 0.000 2.406 85 V HA 0.002 4.114 4.120 -0.014 0.000 0.272 85 V C 1.232 177.274 176.094 -0.087 0.000 1.043 85 V CA 0.167 62.411 62.300 -0.094 0.000 0.915 85 V CB 1.142 32.829 31.823 -0.226 0.000 0.988 85 V HN 0.800 nan 8.190 nan 0.000 0.466 86 E N 4.442 124.613 120.200 -0.047 0.000 2.075 86 E HA 0.060 4.401 4.350 -0.014 0.000 0.190 86 E C 0.016 176.589 176.600 -0.045 0.000 0.969 86 E CA 0.707 57.077 56.400 -0.051 0.000 0.815 86 E CB 0.646 30.312 29.700 -0.056 0.000 0.776 86 E HN 0.530 nan 8.360 nan 0.000 0.457 87 V N 1.701 121.601 119.914 -0.024 0.000 2.841 87 V HA 0.333 4.445 4.120 -0.014 0.000 0.310 87 V C -0.644 175.481 176.094 0.051 0.000 1.090 87 V CA -1.023 61.280 62.300 0.005 0.000 0.930 87 V CB 1.783 33.613 31.823 0.011 0.000 1.014 87 V HN 0.164 nan 8.190 nan 0.000 0.425 88 V N 2.147 122.102 119.914 0.068 0.000 2.409 88 V HA 0.697 4.808 4.120 -0.014 0.000 0.291 88 V C -0.587 175.581 176.094 0.124 0.000 1.020 88 V CA -0.439 61.935 62.300 0.124 0.000 0.848 88 V CB 1.371 33.280 31.823 0.143 0.000 0.990 88 V HN 0.703 nan 8.190 nan 0.000 0.430 89 I N 4.997 125.662 120.570 0.158 0.000 2.388 89 I HA 0.458 4.620 4.170 -0.014 0.000 0.281 89 I C 0.157 176.465 176.117 0.319 0.000 1.046 89 I CA -0.289 61.111 61.300 0.167 0.000 1.187 89 I CB 1.107 39.138 38.000 0.053 0.000 1.351 89 I HN 0.712 nan 8.210 nan 0.000 0.472 90 K N 5.070 125.641 120.400 0.285 0.000 2.156 90 K HA 0.235 4.547 4.320 -0.014 0.000 0.271 90 K C -0.045 176.788 176.600 0.389 0.000 0.995 90 K CA -0.663 55.800 56.287 0.294 0.000 0.890 90 K CB 0.884 33.493 32.500 0.180 0.000 1.073 90 K HN 0.448 nan 8.250 nan 0.000 0.454 91 H N 4.563 123.733 119.070 0.168 0.000 3.046 91 H HA -0.053 4.496 4.556 -0.013 0.000 0.303 91 H C 0.865 176.248 175.328 0.093 0.000 1.002 91 H CA 0.596 56.648 56.048 0.006 0.000 1.460 91 H CB 0.724 30.190 29.762 -0.494 0.000 1.493 91 H HN 0.762 nan 8.280 nan 0.000 0.559 92 N N 4.979 123.846 118.700 0.278 0.000 2.443 92 N HA -0.160 4.572 4.740 -0.014 0.000 0.184 92 N C 0.852 176.454 175.510 0.153 0.000 1.037 92 N CA 0.858 54.033 53.050 0.207 0.000 0.896 92 N CB -0.075 38.491 38.487 0.131 0.000 0.959 92 N HN 0.545 nan 8.380 nan 0.000 0.442 93 R N -0.728 119.871 120.500 0.166 0.000 2.317 93 R HA 0.122 4.454 4.340 -0.014 0.000 0.208 93 R C -0.141 175.980 176.300 -0.298 0.000 0.914 93 R CA -0.542 55.350 56.100 -0.347 0.000 1.060 93 R CB -0.213 29.381 30.300 -1.176 0.000 1.015 93 R HN 0.139 nan 8.270 nan 0.000 0.498 94 F N 1.795 121.673 119.950 -0.120 0.000 2.608 94 F HA -0.058 4.462 4.527 -0.013 0.000 0.380 94 F C 0.344 176.121 175.800 -0.038 0.000 1.083 94 F CA 0.522 58.497 58.000 -0.042 0.000 1.266 94 F CB 0.767 39.761 39.000 -0.010 0.000 1.076 94 F HN -0.275 nan 8.300 nan 0.000 0.574 95 T N 6.646 120.626 114.554 -0.956 0.000 2.842 95 T HA 0.265 4.606 4.350 -0.014 0.000 0.308 95 T C 0.853 174.920 174.700 -1.055 0.000 1.041 95 T CA -0.711 60.934 62.100 -0.758 0.000 0.964 95 T CB 0.565 69.244 68.868 -0.315 0.000 0.972 95 T HN 0.826 nan 8.240 nan 0.000 0.460 96 K N 2.549 122.427 120.400 -0.870 0.000 2.218 96 K HA -0.130 4.182 4.320 -0.014 0.000 0.205 96 K C 1.807 178.276 176.600 -0.219 0.000 1.046 96 K CA 1.308 57.312 56.287 -0.471 0.000 0.933 96 K CB 0.184 32.553 32.500 -0.218 0.000 0.728 96 K HN 0.604 nan 8.250 nan 0.000 0.454 97 E N 0.250 120.303 120.200 -0.245 0.000 2.007 97 E HA -0.163 4.179 4.350 -0.014 0.000 0.194 97 E C 2.192 178.640 176.600 -0.253 0.000 0.999 97 E CA 2.146 58.428 56.400 -0.197 0.000 0.811 97 E CB -0.705 28.904 29.700 -0.150 0.000 0.762 97 E HN 0.504 nan 8.360 nan 0.000 0.450 98 T N -3.723 110.690 114.554 -0.235 0.000 3.022 98 T HA 0.036 4.378 4.350 -0.014 0.000 0.250 98 T C 0.165 174.716 174.700 -0.250 0.000 1.060 98 T CA -0.087 61.844 62.100 -0.280 0.000 1.013 98 T CB -0.028 68.755 68.868 -0.142 0.000 0.982 98 T HN 0.070 nan 8.240 nan 0.000 0.508 99 Y N 0.821 120.871 120.300 -0.417 0.000 4.644 99 Y HA -0.105 4.437 4.550 -0.013 0.000 0.241 99 Y C 0.219 176.115 175.900 -0.007 0.000 1.077 99 Y CA -0.193 57.769 58.100 -0.229 0.000 2.080 99 Y CB -2.403 35.874 38.460 -0.306 0.000 1.613 99 Y HN 0.462 nan 8.280 nan 0.000 0.686 100 D N -0.378 120.062 120.400 0.066 0.000 2.341 100 D HA 0.373 5.004 4.640 -0.014 0.000 0.245 100 D C 0.496 176.961 176.300 0.276 0.000 1.106 100 D CA 0.343 54.428 54.000 0.142 0.000 0.905 100 D CB 0.136 41.036 40.800 0.166 0.000 1.202 100 D HN 0.047 nan 8.370 nan 0.000 0.426 101 F N 0.317 120.282 119.950 0.026 0.000 3.039 101 F HA -0.222 4.297 4.527 -0.014 0.000 0.287 101 F C 0.336 176.067 175.800 -0.114 0.000 0.956 101 F CA 0.308 58.188 58.000 -0.201 0.000 0.971 101 F CB -1.370 37.369 39.000 -0.435 0.000 0.943 101 F HN 0.335 nan 8.300 nan 0.000 0.766 102 D N 2.261 122.728 120.400 0.111 0.000 2.508 102 D HA 0.489 5.121 4.640 -0.014 0.000 0.224 102 D C -0.042 176.180 176.300 -0.130 0.000 1.171 102 D CA 0.355 54.421 54.000 0.110 0.000 1.006 102 D CB 0.097 41.022 40.800 0.208 0.000 1.073 102 D HN 0.458 nan 8.370 nan 0.000 0.513 103 I N 0.968 121.388 120.570 -0.250 0.000 2.787 103 I HA 0.641 4.803 4.170 -0.014 0.000 0.294 103 I C -2.002 174.030 176.117 -0.141 0.000 1.365 103 I CA -0.537 60.600 61.300 -0.272 0.000 1.029 103 I CB 1.724 39.365 38.000 -0.598 0.000 1.313 103 I HN 0.276 nan 8.210 nan 0.000 0.431 104 A N 5.920 128.773 122.820 0.055 0.000 2.594 104 A HA 0.819 5.131 4.320 -0.014 0.000 0.295 104 A C -2.031 175.734 177.584 0.302 0.000 1.071 104 A CA -0.503 51.674 52.037 0.233 0.000 0.685 104 A CB 2.010 21.074 19.000 0.107 0.000 1.285 104 A HN 0.430 nan 8.150 nan 0.000 0.405 105 V N 1.727 121.847 119.914 0.343 0.000 2.604 105 V HA 0.567 4.679 4.120 -0.014 0.000 0.305 105 V C -0.627 175.622 176.094 0.258 0.000 1.043 105 V CA -0.399 62.064 62.300 0.273 0.000 0.888 105 V CB 1.607 33.536 31.823 0.176 0.000 0.995 105 V HN 0.745 nan 8.190 nan 0.000 0.429 106 L N 4.159 125.547 121.223 0.275 0.000 2.341 106 L HA 0.699 5.031 4.340 -0.014 0.000 0.278 106 L C -0.271 176.713 176.870 0.191 0.000 1.005 106 L CA -0.743 54.234 54.840 0.228 0.000 0.818 106 L CB 1.932 44.124 42.059 0.222 0.000 1.259 106 L HN 0.587 nan 8.230 nan 0.000 0.418 107 R N 3.342 123.886 120.500 0.074 0.000 2.295 107 R HA 0.631 4.962 4.340 -0.014 0.000 0.324 107 R C -1.307 174.946 176.300 -0.078 0.000 0.968 107 R CA -0.254 55.745 56.100 -0.168 0.000 0.837 107 R CB 0.722 30.939 30.300 -0.140 0.000 1.133 107 R HN 0.559 nan 8.270 nan 0.000 0.450 108 L N 4.713 125.916 121.223 -0.035 0.000 2.399 108 L HA 0.372 4.704 4.340 -0.014 0.000 0.266 108 L C 1.157 178.111 176.870 0.139 0.000 1.114 108 L CA -0.663 54.221 54.840 0.074 0.000 0.804 108 L CB 1.267 43.375 42.059 0.082 0.000 1.146 108 L HN 0.724 nan 8.230 nan 0.000 0.451 109 K N -0.006 120.460 120.400 0.111 0.000 2.103 109 K HA -0.031 4.281 4.320 -0.014 0.000 0.204 109 K C 0.489 177.221 176.600 0.219 0.000 1.052 109 K CA 1.121 57.468 56.287 0.101 0.000 0.945 109 K CB -0.014 32.510 32.500 0.041 0.000 0.722 109 K HN 0.806 nan 8.250 nan 0.000 0.443 110 T N -0.054 114.647 114.554 0.244 0.000 2.863 110 T HA 0.341 4.683 4.350 -0.014 0.000 0.285 110 T C -2.905 171.833 174.700 0.063 0.000 1.009 110 T CA -2.536 59.688 62.100 0.206 0.000 0.989 110 T CB 2.311 71.236 68.868 0.096 0.000 1.004 110 T HN -0.188 nan 8.240 nan 0.000 0.455 111 P HA 0.286 nan 4.420 nan 0.000 0.271 111 P C -0.129 176.908 177.300 -0.437 0.000 1.216 111 P CA -0.494 62.066 63.100 -0.900 0.000 0.776 111 P CB 0.704 31.673 31.700 -1.217 0.000 0.881 112 I N 1.875 122.099 120.570 -0.576 0.000 2.692 112 I HA 0.035 4.197 4.170 -0.014 0.000 0.284 112 I C 1.026 176.861 176.117 -0.470 0.000 1.159 112 I CA 0.630 61.647 61.300 -0.472 0.000 1.423 112 I CB 0.107 37.886 38.000 -0.369 0.000 1.380 112 I HN 0.234 nan 8.210 nan 0.000 0.580 113 T N 6.858 121.281 114.554 -0.218 0.000 2.738 113 T HA 0.362 4.704 4.350 -0.014 0.000 0.298 113 T C -0.171 174.482 174.700 -0.078 0.000 0.962 113 T CA -0.383 61.582 62.100 -0.226 0.000 0.972 113 T CB -0.113 68.707 68.868 -0.080 0.000 0.928 113 T HN 0.071 nan 8.240 nan 0.000 0.474 114 F N 4.472 124.404 119.950 -0.030 0.000 2.518 114 F HA 0.569 5.090 4.527 -0.010 0.000 0.359 114 F C 1.160 176.951 175.800 -0.016 0.000 1.118 114 F CA -0.862 57.126 58.000 -0.020 0.000 1.287 114 F CB 0.277 39.270 39.000 -0.011 0.000 1.132 114 F HN 0.622 nan 8.300 nan 0.000 0.587 115 R N 0.631 121.242 120.500 0.186 0.000 3.123 115 R HA 0.489 4.821 4.340 -0.014 0.000 0.268 115 R C -1.354 174.968 176.300 0.037 0.000 0.962 115 R CA -1.154 54.998 56.100 0.085 0.000 0.826 115 R CB 0.227 30.561 30.300 0.057 0.000 1.532 115 R HN 0.303 nan 8.270 nan 0.000 0.445 116 M N 2.511 122.116 119.600 0.010 0.000 2.284 116 M HA 0.204 4.675 4.480 -0.014 0.000 0.351 116 M C -0.253 176.025 176.300 -0.037 0.000 1.443 116 M CA 0.972 56.259 55.300 -0.022 0.000 1.031 116 M CB -0.575 32.013 32.600 -0.019 0.000 1.893 116 M HN 0.699 nan 8.290 nan 0.000 0.456 117 N N 1.761 120.410 118.700 -0.086 0.000 2.936 117 N HA -0.151 4.581 4.740 -0.014 0.000 0.236 117 N C -1.193 174.259 175.510 -0.098 0.000 0.930 117 N CA 1.067 54.045 53.050 -0.119 0.000 0.966 117 N CB -1.287 37.154 38.487 -0.076 0.000 1.090 117 N HN 0.480 nan 8.380 nan 0.000 0.592 118 V N 0.155 120.042 119.914 -0.044 0.000 2.398 118 V HA 0.840 4.952 4.120 -0.014 0.000 0.282 118 V C -0.068 176.048 176.094 0.037 0.000 1.014 118 V CA -0.192 62.124 62.300 0.027 0.000 0.838 118 V CB 1.565 33.454 31.823 0.111 0.000 1.018 118 V HN 0.379 nan 8.190 nan 0.000 0.432 119 A N 6.808 129.582 122.820 -0.076 0.000 2.605 119 A HA 0.978 5.289 4.320 -0.014 0.000 0.294 119 A C -3.266 174.232 177.584 -0.144 0.000 1.062 119 A CA -1.283 50.581 52.037 -0.289 0.000 0.682 119 A CB 2.435 21.312 19.000 -0.206 0.000 1.278 119 A HN 0.457 nan 8.150 nan 0.000 0.410 120 P HA 0.522 nan 4.420 nan 0.000 0.279 120 P C -0.162 177.193 177.300 0.091 0.000 1.252 120 P CA 0.021 63.101 63.100 -0.034 0.000 0.811 120 P CB 1.559 33.185 31.700 -0.123 0.000 1.035 121 A N 1.412 124.264 122.820 0.053 0.000 2.279 121 A HA 0.456 4.768 4.320 -0.014 0.000 0.303 121 A C 0.050 177.532 177.584 -0.171 0.000 1.108 121 A CA -0.442 51.444 52.037 -0.252 0.000 0.830 121 A CB 0.010 18.746 19.000 -0.441 0.000 1.106 121 A HN 0.631 nan 8.150 nan 0.000 0.493 122 C N 0.870 119.997 119.300 -0.288 0.000 2.463 122 C HA 0.522 4.974 4.460 -0.014 0.000 0.380 122 C C 0.768 175.813 174.990 0.093 0.000 1.264 122 C CA -0.371 58.550 59.018 -0.162 0.000 2.161 122 C CB -0.697 26.756 27.740 -0.479 0.000 2.515 122 C HN 0.723 nan 8.230 nan 0.000 0.565 123 L N 1.540 122.867 121.223 0.172 0.000 2.472 123 L HA 0.480 4.812 4.340 -0.014 0.000 0.256 123 L C 0.369 177.427 176.870 0.312 0.000 1.111 123 L CA -0.349 54.625 54.840 0.223 0.000 0.800 123 L CB 0.607 42.756 42.059 0.150 0.000 1.286 123 L HN 0.684 nan 8.230 nan 0.000 0.479 124 E N -0.235 120.027 120.200 0.102 0.000 2.221 124 E HA 0.271 4.613 4.350 -0.014 0.000 0.268 124 E C 0.105 176.757 176.600 0.087 0.000 0.933 124 E CA -0.783 55.660 56.400 0.072 0.000 0.809 124 E CB 2.425 32.140 29.700 0.025 0.000 1.190 124 E HN 0.375 nan 8.360 nan 0.000 0.406 125 R N 1.677 122.206 120.500 0.049 0.000 2.088 125 R HA -0.190 4.141 4.340 -0.014 0.000 0.232 125 R C 0.945 177.234 176.300 -0.019 0.000 1.136 125 R CA 2.098 58.205 56.100 0.011 0.000 0.926 125 R CB -0.285 30.016 30.300 0.003 0.000 0.837 125 R HN 0.601 nan 8.270 nan 0.000 0.429 126 D N -0.403 119.994 120.400 -0.006 0.000 2.116 126 D HA -0.222 4.409 4.640 -0.014 0.000 0.193 126 D C 1.576 177.849 176.300 -0.045 0.000 0.998 126 D CA 1.353 55.334 54.000 -0.030 0.000 0.836 126 D CB -0.668 40.126 40.800 -0.009 0.000 0.951 126 D HN 0.402 nan 8.370 nan 0.000 0.449 127 W N 1.982 123.173 121.300 -0.181 0.000 2.335 127 W HA -0.168 4.484 4.660 -0.014 0.000 0.311 127 W C 2.475 178.808 176.519 -0.310 0.000 1.213 127 W CA 2.469 59.665 57.345 -0.250 0.000 1.274 127 W CB -0.457 28.838 29.460 -0.275 0.000 1.148 127 W HN -0.016 nan 8.180 nan 0.000 0.498 128 A N 0.335 122.999 122.820 -0.260 0.000 1.908 128 A HA -0.259 4.053 4.320 -0.014 0.000 0.218 128 A C 1.847 179.133 177.584 -0.498 0.000 1.181 128 A CA 2.056 53.810 52.037 -0.472 0.000 0.627 128 A CB -0.903 17.990 19.000 -0.179 0.000 0.818 128 A HN 0.520 nan 8.150 nan 0.000 0.445 129 E N 0.410 120.402 120.200 -0.348 0.000 2.106 129 E HA -0.094 4.248 4.350 -0.014 0.000 0.192 129 E C 1.383 177.758 176.600 -0.375 0.000 0.984 129 E CA 1.197 57.397 56.400 -0.334 0.000 0.806 129 E CB -0.223 29.341 29.700 -0.227 0.000 0.750 129 E HN 0.698 nan 8.360 nan 0.000 0.458 130 S N 0.739 116.210 115.700 -0.382 0.000 2.767 130 S HA 0.140 4.602 4.470 -0.014 0.000 0.253 130 S C 1.083 175.398 174.600 -0.475 0.000 1.082 130 S CA -0.192 57.793 58.200 -0.358 0.000 1.148 130 S CB -0.041 63.004 63.200 -0.259 0.000 0.808 130 S HN 0.150 nan 8.310 nan 0.000 0.466 131 M N -0.543 118.656 119.600 -0.668 0.000 2.770 131 M HA -0.278 4.194 4.480 -0.014 0.000 0.136 131 M C 1.475 177.173 176.300 -1.004 0.000 0.711 131 M CA 2.013 56.681 55.300 -1.052 0.000 0.513 131 M CB -2.890 29.251 32.600 -0.764 0.000 1.907 131 M HN 0.590 nan 8.290 nan 0.000 0.267 132 T N 0.063 114.250 114.554 -0.612 0.000 3.113 132 T HA 0.037 4.379 4.350 -0.014 0.000 0.256 132 T C 0.717 175.242 174.700 -0.293 0.000 1.131 132 T CA 0.703 62.554 62.100 -0.415 0.000 1.074 132 T CB 0.057 68.730 68.868 -0.326 0.000 0.944 132 T HN 0.495 nan 8.240 nan 0.000 0.516 133 Q N 0.572 120.205 119.800 -0.278 0.000 2.584 133 Q HA 0.161 4.492 4.340 -0.014 0.000 0.235 133 Q C 1.215 177.259 176.000 0.073 0.000 1.079 133 Q CA 0.455 56.226 55.803 -0.053 0.000 0.977 133 Q CB 0.671 29.441 28.738 0.054 0.000 1.293 133 Q HN -0.042 nan 8.270 nan 0.000 0.553 134 K N -0.676 119.785 120.400 0.101 0.000 2.116 134 K HA 0.079 4.391 4.320 -0.014 0.000 0.203 134 K C 0.255 176.957 176.600 0.171 0.000 1.052 134 K CA 1.311 57.665 56.287 0.113 0.000 0.952 134 K CB 0.151 32.684 32.500 0.056 0.000 0.729 134 K HN 0.857 nan 8.250 nan 0.000 0.446 135 T N -3.981 110.660 114.554 0.145 0.000 2.812 135 T HA 0.766 5.108 4.350 -0.014 0.000 0.294 135 T C 0.053 174.707 174.700 -0.076 0.000 1.159 135 T CA -0.699 61.400 62.100 -0.003 0.000 1.008 135 T CB 1.955 70.811 68.868 -0.020 0.000 1.289 135 T HN 0.088 nan 8.240 nan 0.000 0.514 136 G N -0.244 108.386 108.800 -0.283 0.000 2.798 136 G HA2 0.676 4.628 3.960 -0.014 0.000 0.286 136 G HA3 0.676 4.628 3.960 -0.014 0.000 0.286 136 G C -1.637 173.058 174.900 -0.341 0.000 1.389 136 G CA -0.938 43.948 45.100 -0.357 0.000 0.894 136 G HN 0.748 nan 8.290 nan 0.000 0.488 137 I N 0.740 121.091 120.570 -0.365 0.000 2.436 137 I HA 0.494 4.656 4.170 -0.014 0.000 0.289 137 I C -0.399 175.584 176.117 -0.222 0.000 1.010 137 I CA -0.979 60.212 61.300 -0.181 0.000 1.098 137 I CB 1.020 39.036 38.000 0.026 0.000 1.266 137 I HN 0.288 nan 8.210 nan 0.000 0.434 138 V N 6.245 126.098 119.914 -0.102 0.000 2.715 138 V HA 0.869 4.981 4.120 -0.014 0.000 0.310 138 V C -0.259 175.860 176.094 0.041 0.000 1.054 138 V CA -0.080 62.237 62.300 0.028 0.000 0.928 138 V CB 2.138 34.067 31.823 0.177 0.000 1.007 138 V HN 1.001 nan 8.190 nan 0.000 0.437 139 S N 3.533 119.270 115.700 0.061 0.000 2.607 139 S HA 1.026 5.487 4.470 -0.014 0.000 0.273 139 S C -0.452 174.137 174.600 -0.019 0.000 1.148 139 S CA -0.129 58.065 58.200 -0.010 0.000 0.833 139 S CB 1.706 64.886 63.200 -0.034 0.000 1.130 139 S HN 2.077 nan 8.310 nan 0.000 0.470 140 G N -0.298 108.430 108.800 -0.120 0.000 2.316 140 G HA2 0.458 4.410 3.960 -0.014 0.000 0.296 140 G HA3 0.458 4.410 3.960 -0.014 0.000 0.296 140 G C -1.299 173.464 174.900 -0.229 0.000 1.399 140 G CA -0.806 44.234 45.100 -0.100 0.000 0.833 140 G HN 0.563 nan 8.290 nan 0.000 0.565 141 F N 1.522 121.465 119.950 -0.011 0.000 2.639 141 F HA 0.396 4.915 4.527 -0.014 0.000 0.300 141 F C 1.806 177.605 175.800 -0.002 0.000 1.109 141 F CA 0.256 58.249 58.000 -0.011 0.000 1.335 141 F CB 0.710 39.699 39.000 -0.017 0.000 1.014 141 F HN 0.649 nan 8.300 nan 0.000 0.537 142 G N 0.316 109.188 108.800 0.119 0.000 2.611 142 G HA2 0.196 4.148 3.960 -0.014 0.000 0.273 142 G HA3 0.196 4.148 3.960 -0.014 0.000 0.273 142 G C 0.086 175.021 174.900 0.059 0.000 1.305 142 G CA -0.769 44.385 45.100 0.089 0.000 1.010 142 G HN 0.150 nan 8.290 nan 0.000 0.509 143 R N -1.023 119.509 120.500 0.053 0.000 2.638 143 R HA 0.072 4.404 4.340 -0.014 0.000 0.268 143 R C 1.046 177.334 176.300 -0.020 0.000 1.006 143 R CA 0.438 56.560 56.100 0.036 0.000 1.088 143 R CB 0.190 30.521 30.300 0.052 0.000 0.950 143 R HN 0.460 nan 8.270 nan 0.000 0.419 144 T N 1.600 116.119 114.554 -0.057 0.000 3.081 144 T HA 0.043 4.385 4.350 -0.014 0.000 0.255 144 T C 0.101 174.492 174.700 -0.514 0.000 1.113 144 T CA 0.791 62.756 62.100 -0.226 0.000 1.082 144 T CB -0.029 68.725 68.868 -0.190 0.000 0.939 144 T HN 0.453 nan 8.240 nan 0.000 0.506 145 H N -0.463 118.622 119.070 0.026 0.000 3.046 145 H HA 0.259 4.807 4.556 -0.014 0.000 0.361 145 H C 0.717 176.060 175.328 0.025 0.000 1.235 145 H CA -0.785 55.276 56.048 0.022 0.000 1.146 145 H CB 1.621 31.395 29.762 0.019 0.000 1.859 145 H HN 0.002 nan 8.280 nan 0.000 0.548 146 E N 1.431 121.725 120.200 0.157 0.000 2.086 146 E HA -0.142 4.200 4.350 -0.014 0.000 0.200 146 E C -0.079 176.572 176.600 0.084 0.000 1.012 146 E CA 1.468 57.924 56.400 0.093 0.000 0.812 146 E CB 0.333 30.077 29.700 0.073 0.000 0.743 146 E HN 0.346 nan 8.360 nan 0.000 0.453 150 R N -0.106 120.440 120.500 0.078 0.000 2.607 150 R HA 0.422 4.753 4.340 -0.014 0.000 0.261 150 R C 0.017 176.361 176.300 0.073 0.000 1.051 150 R CA -0.758 55.383 56.100 0.069 0.000 1.110 150 R CB 0.842 31.178 30.300 0.061 0.000 1.158 150 R HN 0.518 nan 8.270 nan 0.000 0.543 151 Q N 0.757 120.603 119.800 0.077 0.000 2.330 151 Q HA -0.005 4.327 4.340 -0.014 0.000 0.279 151 Q C -0.102 175.958 176.000 0.099 0.000 1.024 151 Q CA 0.395 56.252 55.803 0.091 0.000 0.900 151 Q CB 1.101 29.899 28.738 0.100 0.000 1.221 151 Q HN 0.400 nan 8.270 nan 0.000 0.396 152 S N 0.924 116.691 115.700 0.112 0.000 2.549 152 S HA -0.024 4.438 4.470 -0.014 0.000 0.286 152 S C 1.136 175.860 174.600 0.205 0.000 1.314 152 S CA 0.111 58.381 58.200 0.117 0.000 1.062 152 S CB 0.740 63.979 63.200 0.065 0.000 0.865 152 S HN 0.705 nan 8.310 nan 0.000 0.498 153 T N 4.416 119.066 114.554 0.160 0.000 3.067 153 T HA 0.188 4.530 4.350 -0.014 0.000 0.257 153 T C 0.524 175.388 174.700 0.272 0.000 1.105 153 T CA 0.366 62.571 62.100 0.175 0.000 1.104 153 T CB -0.073 68.851 68.868 0.093 0.000 0.925 153 T HN 0.443 nan 8.240 nan 0.000 0.498 154 R N 1.198 121.825 120.500 0.212 0.000 2.664 154 R HA 0.454 4.786 4.340 -0.014 0.000 0.286 154 R C -0.867 175.354 176.300 -0.132 0.000 0.967 154 R CA -0.970 55.208 56.100 0.130 0.000 0.933 154 R CB 1.366 31.683 30.300 0.029 0.000 1.146 154 R HN 0.225 nan 8.270 nan 0.000 0.468 155 L N 2.304 123.277 121.223 -0.416 0.000 2.367 155 L HA 0.251 4.583 4.340 -0.014 0.000 0.275 155 L C -0.341 176.264 176.870 -0.441 0.000 1.129 155 L CA 0.716 54.984 54.840 -0.954 0.000 0.839 155 L CB 0.272 41.798 42.059 -0.888 0.000 1.133 155 L HN 0.418 nan 8.230 nan 0.000 0.453 156 K N 6.083 126.251 120.400 -0.387 0.000 2.340 156 K HA 0.744 5.056 4.320 -0.014 0.000 0.244 156 K C -0.967 175.531 176.600 -0.171 0.000 0.973 156 K CA -0.810 55.350 56.287 -0.212 0.000 0.828 156 K CB 2.197 34.606 32.500 -0.151 0.000 1.226 156 K HN 0.740 nan 8.250 nan 0.000 0.437 157 M N 0.646 120.179 119.600 -0.111 0.000 2.550 157 M HA 0.612 5.084 4.480 -0.014 0.000 0.292 157 M C -1.549 174.726 176.300 -0.042 0.000 1.221 157 M CA -1.037 54.221 55.300 -0.070 0.000 0.873 157 M CB 2.148 34.707 32.600 -0.069 0.000 1.727 157 M HN 0.457 nan 8.290 nan 0.000 0.459 158 L N 1.482 122.691 121.223 -0.022 0.000 2.493 158 L HA 0.502 4.834 4.340 -0.014 0.000 0.265 158 L C -1.350 175.509 176.870 -0.018 0.000 0.954 158 L CA -0.229 54.604 54.840 -0.012 0.000 0.844 158 L CB 2.551 44.611 42.059 0.002 0.000 1.302 158 L HN 1.033 nan 8.230 nan 0.000 0.405 159 E N 3.874 124.066 120.200 -0.014 0.000 2.105 159 E HA 0.385 4.727 4.350 -0.014 0.000 0.285 159 E C -1.056 175.526 176.600 -0.030 0.000 1.055 159 E CA -0.528 55.856 56.400 -0.026 0.000 0.843 159 E CB 1.133 30.831 29.700 -0.003 0.000 1.067 159 E HN 0.420 nan 8.360 nan 0.000 0.398 160 V N 2.648 122.519 119.914 -0.072 0.000 2.448 160 V HA 0.547 4.658 4.120 -0.014 0.000 0.295 160 V C -2.585 173.448 176.094 -0.102 0.000 1.025 160 V CA -2.815 59.457 62.300 -0.048 0.000 0.859 160 V CB 1.137 32.953 31.823 -0.012 0.000 0.988 160 V HN 0.565 nan 8.190 nan 0.000 0.431 161 P HA 0.212 nan 4.420 nan 0.000 0.269 161 P C -0.951 176.313 177.300 -0.062 0.000 1.209 161 P CA 0.173 63.256 63.100 -0.028 0.000 0.776 161 P CB 0.148 31.865 31.700 0.029 0.000 0.876 162 Y N 0.931 121.231 120.300 -0.001 0.000 2.425 162 Y HA 0.172 4.714 4.550 -0.014 0.000 0.331 162 Y C 0.679 176.538 175.900 -0.070 0.000 1.157 162 Y CA 0.432 58.517 58.100 -0.025 0.000 1.372 162 Y CB 0.396 38.806 38.460 -0.083 0.000 1.253 162 Y HN 0.046 nan 8.280 nan 0.000 0.536 163 V N 4.160 124.108 119.914 0.057 0.000 2.398 163 V HA 0.075 4.187 4.120 -0.014 0.000 0.286 163 V C -0.271 175.761 176.094 -0.103 0.000 1.026 163 V CA -1.315 60.892 62.300 -0.155 0.000 0.868 163 V CB 1.395 32.901 31.823 -0.529 0.000 0.982 163 V HN 0.762 nan 8.190 nan 0.000 0.443 164 D N 3.379 123.720 120.400 -0.098 0.000 2.730 164 D HA -0.127 4.505 4.640 -0.014 0.000 0.225 164 D C 1.390 177.652 176.300 -0.064 0.000 1.107 164 D CA 0.699 54.659 54.000 -0.066 0.000 0.837 164 D CB 0.621 41.390 40.800 -0.051 0.000 1.171 164 D HN 0.548 nan 8.370 nan 0.000 0.498 165 R N 3.120 123.597 120.500 -0.039 0.000 2.091 165 R HA -0.202 4.129 4.340 -0.014 0.000 0.238 165 R C 1.763 178.059 176.300 -0.006 0.000 1.136 165 R CA 1.523 57.612 56.100 -0.017 0.000 0.959 165 R CB -0.117 30.171 30.300 -0.019 0.000 0.856 165 R HN 0.580 nan 8.270 nan 0.000 0.437 166 N N -0.408 118.287 118.700 -0.008 0.000 2.300 166 N HA -0.107 4.625 4.740 -0.014 0.000 0.179 166 N C 1.534 177.055 175.510 0.018 0.000 1.016 166 N CA 1.051 54.105 53.050 0.007 0.000 0.876 166 N CB 0.093 38.582 38.487 0.002 0.000 0.979 166 N HN 0.142 nan 8.380 nan 0.000 0.432 167 S N -0.269 115.433 115.700 0.004 0.000 2.442 167 S HA -0.096 4.366 4.470 -0.014 0.000 0.236 167 S C 2.262 176.897 174.600 0.058 0.000 1.007 167 S CA 0.843 59.059 58.200 0.027 0.000 0.965 167 S CB -0.484 62.716 63.200 -0.001 0.000 0.773 167 S HN 0.527 nan 8.310 nan 0.000 0.504 168 c N 1.229 119.834 118.600 0.008 0.000 2.500 168 c HA 0.182 4.743 4.570 -0.014 0.000 0.279 168 c C 2.478 176.640 174.090 0.121 0.000 1.288 168 c CA 0.786 57.148 56.329 0.055 0.000 1.710 168 c CB -1.147 41.355 42.510 -0.015 0.000 2.052 168 c HN 0.622 nan 8.230 nan 0.000 0.488 169 K N 0.632 121.082 120.400 0.083 0.000 2.113 169 K HA -0.168 4.144 4.320 -0.014 0.000 0.208 169 K C 1.854 178.505 176.600 0.085 0.000 1.047 169 K CA 1.551 57.890 56.287 0.087 0.000 0.928 169 K CB -0.343 32.193 32.500 0.060 0.000 0.716 169 K HN 0.532 nan 8.250 nan 0.000 0.446 170 L N 0.995 122.266 121.223 0.079 0.000 2.046 170 L HA -0.196 4.136 4.340 -0.014 0.000 0.208 170 L C 2.648 179.567 176.870 0.081 0.000 1.077 170 L CA 1.567 56.448 54.840 0.069 0.000 0.747 170 L CB -0.596 41.501 42.059 0.065 0.000 0.896 170 L HN 0.312 nan 8.230 nan 0.000 0.432 171 S N -2.065 113.714 115.700 0.131 0.000 2.461 171 S HA -0.049 4.413 4.470 -0.014 0.000 0.228 171 S C 1.186 175.852 174.600 0.111 0.000 1.005 171 S CA 0.114 58.388 58.200 0.124 0.000 0.942 171 S CB -0.120 63.200 63.200 0.200 0.000 0.776 171 S HN 0.259 nan 8.310 nan 0.000 0.514 172 S N 0.569 116.354 115.700 0.142 0.000 2.565 172 S HA 0.438 4.900 4.470 -0.014 0.000 0.274 172 S C 0.797 175.438 174.600 0.067 0.000 1.309 172 S CA -0.603 57.702 58.200 0.175 0.000 1.043 172 S CB 1.075 64.436 63.200 0.268 0.000 0.939 172 S HN 0.387 nan 8.310 nan 0.000 0.504 173 S N 3.085 118.777 115.700 -0.013 0.000 2.524 173 S HA 0.277 4.739 4.470 -0.014 0.000 0.216 173 S C -0.403 173.827 174.600 -0.616 0.000 0.987 173 S CA 0.152 58.138 58.200 -0.357 0.000 0.909 173 S CB -0.108 62.756 63.200 -0.560 0.000 0.781 173 S HN 0.650 nan 8.310 nan 0.000 0.521 174 F N 1.390 121.377 119.950 0.062 0.000 2.522 174 F HA 0.513 5.033 4.527 -0.013 0.000 0.324 174 F C 0.246 176.096 175.800 0.084 0.000 1.077 174 F CA -1.872 56.129 58.000 0.002 0.000 0.944 174 F CB 0.745 39.645 39.000 -0.166 0.000 1.175 174 F HN -0.064 nan 8.300 nan 0.000 0.468 175 I N 1.898 122.589 120.570 0.202 0.000 2.598 175 I HA 0.164 4.326 4.170 -0.014 0.000 0.284 175 I C -0.487 175.762 176.117 0.220 0.000 1.140 175 I CA -0.004 61.391 61.300 0.158 0.000 1.420 175 I CB 0.248 38.302 38.000 0.091 0.000 1.387 175 I HN 0.286 nan 8.210 nan 0.000 0.553 176 I N 6.896 127.585 120.570 0.198 0.000 2.287 176 I HA 0.134 4.295 4.170 -0.014 0.000 0.290 176 I C 1.134 177.325 176.117 0.123 0.000 1.069 176 I CA 0.040 61.461 61.300 0.201 0.000 1.237 176 I CB 0.519 38.614 38.000 0.158 0.000 1.418 176 I HN 0.788 nan 8.210 nan 0.000 0.481 177 T N 2.639 117.261 114.554 0.114 0.000 2.766 177 T HA 0.135 4.476 4.350 -0.014 0.000 0.295 177 T C 0.934 175.643 174.700 0.016 0.000 1.024 177 T CA -0.338 61.790 62.100 0.046 0.000 1.018 177 T CB 1.093 69.967 68.868 0.011 0.000 1.002 177 T HN 0.564 nan 8.240 nan 0.000 0.532 178 Q N 0.224 120.004 119.800 -0.033 0.000 2.500 178 Q HA -0.009 4.323 4.340 -0.014 0.000 0.213 178 Q C 0.980 176.925 176.000 -0.092 0.000 0.974 178 Q CA 0.444 56.215 55.803 -0.054 0.000 0.918 178 Q CB -0.088 28.605 28.738 -0.075 0.000 0.980 178 Q HN 0.558 nan 8.270 nan 0.000 0.505 179 N N -0.119 118.509 118.700 -0.120 0.000 2.314 179 N HA 0.149 4.881 4.740 -0.014 0.000 0.200 179 N C -0.218 175.344 175.510 0.087 0.000 1.135 179 N CA 0.446 53.435 53.050 -0.102 0.000 0.835 179 N CB 0.471 38.825 38.487 -0.222 0.000 0.989 179 N HN 0.231 nan 8.380 nan 0.000 0.478 180 M N 0.124 119.777 119.600 0.088 0.000 2.572 180 M HA 0.466 4.938 4.480 -0.014 0.000 0.299 180 M C -1.150 175.251 176.300 0.167 0.000 1.205 180 M CA -1.055 54.310 55.300 0.108 0.000 0.876 180 M CB 2.610 35.275 32.600 0.108 0.000 1.728 180 M HN -0.047 nan 8.290 nan 0.000 0.458 181 F N -0.499 119.466 119.950 0.024 0.000 2.643 181 F HA 0.891 5.409 4.527 -0.014 0.000 0.314 181 F C -1.752 174.060 175.800 0.021 0.000 1.096 181 F CA -1.342 56.660 58.000 0.004 0.000 0.953 181 F CB 0.980 39.975 39.000 -0.008 0.000 1.345 181 F HN 0.589 nan 8.300 nan 0.000 0.468 182 c N 2.039 120.776 118.600 0.227 0.000 2.507 182 c HA 1.015 5.577 4.570 -0.014 0.000 0.319 182 c C -0.020 174.166 174.090 0.159 0.000 1.208 182 c CA -0.379 55.991 56.329 0.069 0.000 1.619 182 c CB 0.489 42.975 42.510 -0.040 0.000 2.230 182 c HN 1.172 nan 8.230 nan 0.000 0.492 183 A N 1.618 124.522 122.820 0.141 0.000 2.539 183 A HA 1.039 5.351 4.320 -0.014 0.000 0.296 183 A C -0.061 177.638 177.584 0.193 0.000 1.073 183 A CA 0.367 52.452 52.037 0.081 0.000 0.700 183 A CB 1.398 20.343 19.000 -0.092 0.000 1.296 183 A HN 2.447 nan 8.150 nan 0.000 0.405 184 G N -0.439 108.452 108.800 0.152 0.000 2.225 184 G HA2 0.357 4.309 3.960 -0.014 0.000 0.203 184 G HA3 0.357 4.309 3.960 -0.014 0.000 0.203 184 G C 1.037 176.102 174.900 0.274 0.000 1.335 184 G CA 0.753 45.988 45.100 0.224 0.000 1.183 184 G HN 2.175 nan 8.290 nan 0.000 0.488 185 T N -0.449 114.080 114.554 -0.042 0.000 2.731 185 T HA -0.322 4.020 4.350 -0.014 0.000 0.259 185 T C 1.383 176.078 174.700 -0.007 0.000 1.054 185 T CA 2.435 64.517 62.100 -0.029 0.000 1.158 185 T CB -0.618 68.243 68.868 -0.011 0.000 0.847 185 T HN 0.892 nan 8.240 nan 0.000 0.470 186 K N 1.878 122.285 120.400 0.011 0.000 2.578 186 K HA -0.104 4.208 4.320 -0.014 0.000 0.279 186 K C 0.147 176.759 176.600 0.021 0.000 0.983 186 K CA 0.288 56.588 56.287 0.021 0.000 1.078 186 K CB 0.239 32.759 32.500 0.032 0.000 0.852 186 K HN 0.328 nan 8.250 nan 0.000 0.490 187 Q N 3.986 123.802 119.800 0.026 0.000 3.254 187 Q HA 0.071 4.402 4.340 -0.014 0.000 0.315 187 Q C -0.915 175.102 176.000 0.029 0.000 1.405 187 Q CA 0.646 56.469 55.803 0.033 0.000 0.966 187 Q CB 0.031 28.800 28.738 0.052 0.000 1.706 187 Q HN 0.496 nan 8.270 nan 0.000 0.525 188 E N 0.826 121.042 120.200 0.026 0.000 2.290 188 E HA 0.481 4.823 4.350 -0.014 0.000 0.274 188 E C -1.361 175.260 176.600 0.035 0.000 0.889 188 E CA -0.498 55.915 56.400 0.022 0.000 0.760 188 E CB 1.845 31.559 29.700 0.024 0.000 1.206 188 E HN 0.108 nan 8.360 nan 0.000 0.419 189 D N 0.476 120.894 120.400 0.030 0.000 2.926 189 D HA 0.373 5.005 4.640 -0.014 0.000 0.282 189 D C -1.603 174.718 176.300 0.035 0.000 1.201 189 D CA -0.314 53.716 54.000 0.050 0.000 0.735 189 D CB 1.031 41.852 40.800 0.036 0.000 1.257 189 D HN 0.453 nan 8.370 nan 0.000 0.428 190 A N -0.007 122.841 122.820 0.047 0.000 2.259 190 A HA 0.774 5.086 4.320 -0.014 0.000 0.278 190 A C 0.114 177.695 177.584 -0.004 0.000 1.107 190 A CA 0.042 52.094 52.037 0.024 0.000 0.828 190 A CB 0.680 19.694 19.000 0.022 0.000 1.111 190 A HN 0.795 nan 8.150 nan 0.000 0.498 191 c N -1.969 116.633 118.600 0.004 0.000 3.293 191 c HA 0.571 5.133 4.570 -0.014 0.000 0.362 191 c C -0.546 173.571 174.090 0.044 0.000 1.539 191 c CA -0.469 55.870 56.329 0.018 0.000 1.201 191 c CB 0.872 43.393 42.510 0.019 0.000 1.770 191 c HN 1.095 nan 8.230 nan 0.000 0.440 192 Q N 0.648 120.485 119.800 0.063 0.000 2.283 192 Q HA 0.411 4.743 4.340 -0.014 0.000 0.301 192 Q C 0.961 177.019 176.000 0.096 0.000 1.063 192 Q CA 2.471 58.330 55.803 0.093 0.000 0.952 192 Q CB 0.123 28.915 28.738 0.090 0.000 1.166 192 Q HN 1.870 nan 8.270 nan 0.000 0.381 193 G N 3.751 112.621 108.800 0.116 0.000 2.254 193 G HA2 -0.216 3.736 3.960 -0.014 0.000 0.225 193 G HA3 -0.216 3.736 3.960 -0.014 0.000 0.225 193 G C 0.514 175.464 174.900 0.084 0.000 1.003 193 G CA 0.212 45.375 45.100 0.106 0.000 0.622 193 G HN 0.674 nan 8.290 nan 0.000 0.507 194 D N 1.274 121.718 120.400 0.074 0.000 2.333 194 D HA 0.169 4.801 4.640 -0.014 0.000 0.208 194 D C 1.321 177.655 176.300 0.057 0.000 0.984 194 D CA 0.827 54.864 54.000 0.061 0.000 0.873 194 D CB 0.037 40.866 40.800 0.048 0.000 0.935 194 D HN 0.411 nan 8.370 nan 0.000 0.521 195 S N -0.066 115.677 115.700 0.073 0.000 2.642 195 S HA 0.230 4.692 4.470 -0.014 0.000 0.308 195 S C 1.614 176.207 174.600 -0.012 0.000 1.255 195 S CA 0.734 58.986 58.200 0.085 0.000 1.057 195 S CB 0.689 64.005 63.200 0.194 0.000 0.785 195 S HN 0.482 nan 8.310 nan 0.000 0.500 196 G N 2.208 111.006 108.800 -0.003 0.000 2.225 196 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.254 196 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.254 196 G C 0.468 175.392 174.900 0.041 0.000 0.988 196 G CA 0.022 45.104 45.100 -0.030 0.000 0.625 196 G HN 1.178 nan 8.290 nan 0.000 0.527 197 G N 0.502 109.344 108.800 0.069 0.000 2.651 197 G HA2 0.541 4.493 3.960 -0.014 0.000 0.260 197 G HA3 0.541 4.493 3.960 -0.014 0.000 0.260 197 G C -2.190 172.815 174.900 0.176 0.000 1.216 197 G CA -0.336 44.832 45.100 0.113 0.000 0.913 197 G HN 0.300 nan 8.290 nan 0.000 0.535 198 P HA 0.145 nan 4.420 nan 0.000 0.280 198 P C -0.695 176.752 177.300 0.246 0.000 1.244 198 P CA 0.018 63.255 63.100 0.228 0.000 0.784 198 P CB 0.826 32.690 31.700 0.273 0.000 0.913 199 H N 3.732 122.903 119.070 0.170 0.000 2.762 199 H HA 0.424 4.972 4.556 -0.014 0.000 0.310 199 H C -1.222 174.163 175.328 0.094 0.000 1.004 199 H CA -0.718 55.403 56.048 0.120 0.000 1.267 199 H CB 0.813 30.643 29.762 0.114 0.000 1.437 199 H HN 0.176 nan 8.280 nan 0.000 0.498 200 V N 2.790 122.647 119.914 -0.096 0.000 2.815 200 V HA 0.662 4.773 4.120 -0.014 0.000 0.314 200 V C -0.124 175.974 176.094 0.006 0.000 1.064 200 V CA -0.736 61.564 62.300 -0.001 0.000 0.952 200 V CB 1.823 33.566 31.823 -0.132 0.000 1.020 200 V HN 0.677 nan 8.190 nan 0.000 0.439 201 T N 3.506 118.137 114.554 0.129 0.000 2.807 201 T HA 0.510 4.852 4.350 -0.014 0.000 0.279 201 T C -0.239 174.527 174.700 0.111 0.000 0.993 201 T CA -0.429 61.750 62.100 0.131 0.000 0.970 201 T CB 1.307 70.284 68.868 0.183 0.000 0.950 201 T HN 0.918 nan 8.240 nan 0.000 0.441 202 R N 2.455 122.939 120.500 -0.027 0.000 2.410 202 R HA 0.529 4.861 4.340 -0.014 0.000 0.288 202 R C -1.453 174.866 176.300 0.032 0.000 1.051 202 R CA -0.420 55.491 56.100 -0.315 0.000 1.021 202 R CB 0.436 30.416 30.300 -0.532 0.000 1.032 202 R HN 0.559 nan 8.270 nan 0.000 0.481 203 F N 4.364 124.266 119.950 -0.079 0.000 2.941 203 F HA 0.246 4.765 4.527 -0.014 0.000 0.359 203 F C -0.790 175.055 175.800 0.074 0.000 1.231 203 F CA -0.678 57.360 58.000 0.063 0.000 1.089 203 F CB 0.819 39.957 39.000 0.230 0.000 1.407 203 F HN 0.746 nan 8.300 nan 0.000 0.538 204 K N 5.128 125.212 120.400 -0.526 0.000 3.150 204 K HA -0.221 4.091 4.320 -0.014 0.000 0.267 204 K C -0.334 176.167 176.600 -0.166 0.000 1.028 204 K CA 1.123 57.182 56.287 -0.381 0.000 0.753 204 K CB -1.002 31.223 32.500 -0.458 0.000 1.288 204 K HN 0.867 nan 8.250 nan 0.000 0.473 205 D N -2.095 118.206 120.400 -0.164 0.000 3.041 205 D HA -0.139 4.493 4.640 -0.014 0.000 0.220 205 D C -0.509 175.749 176.300 -0.070 0.000 1.157 205 D CA 1.887 55.827 54.000 -0.100 0.000 0.876 205 D CB -1.130 39.658 40.800 -0.019 0.000 1.107 205 D HN 0.420 nan 8.370 nan 0.000 0.422 206 T N 0.563 115.037 114.554 -0.132 0.000 2.841 206 T HA 0.437 4.779 4.350 -0.014 0.000 0.285 206 T C -0.382 174.137 174.700 -0.300 0.000 0.991 206 T CA -0.487 61.543 62.100 -0.117 0.000 0.966 206 T CB 1.066 69.917 68.868 -0.028 0.000 0.962 206 T HN -0.098 nan 8.240 nan 0.000 0.438 207 Y N 2.333 122.424 120.300 -0.348 0.000 2.326 207 Y HA 0.574 5.116 4.550 -0.014 0.000 0.337 207 Y C -0.195 175.291 175.900 -0.689 0.000 1.023 207 Y CA -1.067 56.762 58.100 -0.451 0.000 1.143 207 Y CB 0.567 38.590 38.460 -0.727 0.000 1.183 207 Y HN 0.538 nan 8.280 nan 0.000 0.485 208 F N 1.428 121.353 119.950 -0.042 0.000 2.480 208 F HA 0.497 5.016 4.527 -0.014 0.000 0.329 208 F C -0.271 175.512 175.800 -0.029 0.000 1.091 208 F CA -1.363 56.630 58.000 -0.013 0.000 0.972 208 F CB 1.216 40.283 39.000 0.111 0.000 1.150 208 F HN 0.059 nan 8.300 nan 0.000 0.467 209 V N 2.181 122.175 119.914 0.132 0.000 2.529 209 V HA 0.100 4.212 4.120 -0.014 0.000 0.292 209 V C 0.650 176.874 176.094 0.216 0.000 1.028 209 V CA 0.695 63.074 62.300 0.131 0.000 1.074 209 V CB 0.467 32.368 31.823 0.129 0.000 0.958 209 V HN 1.056 nan 8.190 nan 0.000 0.481 210 T N 0.553 115.271 114.554 0.272 0.000 2.954 210 T HA 0.453 4.795 4.350 -0.014 0.000 0.252 210 T C 0.606 175.490 174.700 0.308 0.000 0.983 210 T CA 0.419 62.667 62.100 0.247 0.000 0.941 210 T CB 0.817 69.827 68.868 0.236 0.000 1.141 210 T HN 0.968 nan 8.240 nan 0.000 0.500 211 G N 0.534 109.588 108.800 0.422 0.000 2.684 211 G HA2 0.676 4.628 3.960 -0.014 0.000 0.290 211 G HA3 0.676 4.628 3.960 -0.014 0.000 0.290 211 G C -2.057 173.074 174.900 0.385 0.000 1.425 211 G CA -0.980 44.391 45.100 0.452 0.000 0.822 211 G HN 0.318 nan 8.290 nan 0.000 0.482 212 I N 0.642 121.401 120.570 0.316 0.000 2.466 212 I HA 0.270 4.432 4.170 -0.014 0.000 0.289 212 I C 0.023 176.262 176.117 0.204 0.000 1.026 212 I CA -1.082 60.364 61.300 0.245 0.000 1.078 212 I CB 2.330 40.422 38.000 0.153 0.000 1.249 212 I HN 0.156 nan 8.210 nan 0.000 0.429 213 V N 5.262 125.286 119.914 0.183 0.000 2.475 213 V HA -0.063 4.049 4.120 -0.014 0.000 0.292 213 V C 0.956 177.026 176.094 -0.039 0.000 1.003 213 V CA 0.814 63.078 62.300 -0.060 0.000 1.120 213 V CB 0.655 32.483 31.823 0.009 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.512 121.108 115.700 -0.174 0.000 2.738 214 S HA 0.331 4.793 4.470 -0.014 0.000 0.216 214 S C 0.158 174.911 174.600 0.254 0.000 0.968 214 S CA 0.223 58.498 58.200 0.124 0.000 0.879 214 S CB 0.418 63.696 63.200 0.129 0.000 0.837 214 S HN 0.885 nan 8.310 nan 0.000 0.622 215 W N -0.645 120.585 121.300 -0.117 0.000 2.803 215 W HA 0.599 5.251 4.660 -0.014 0.000 0.424 215 W C -0.663 175.746 176.519 -0.182 0.000 1.092 215 W CA -0.482 56.777 57.345 -0.144 0.000 1.184 215 W CB 0.321 29.650 29.460 -0.217 0.000 1.470 215 W HN 0.565 nan 8.180 nan 0.000 0.598 216 G N 0.252 109.189 108.800 0.228 0.000 2.442 216 G HA2 0.351 4.303 3.960 -0.014 0.000 0.296 216 G HA3 0.351 4.303 3.960 -0.014 0.000 0.296 216 G C -2.049 172.996 174.900 0.242 0.000 1.564 216 G CA -1.005 44.141 45.100 0.076 0.000 0.828 216 G HN 0.409 nan 8.290 nan 0.000 0.571 217 E N 0.829 121.176 120.200 0.246 0.000 1.932 217 E HA 0.448 4.790 4.350 -0.014 0.000 0.275 217 E C 0.959 177.621 176.600 0.104 0.000 1.159 217 E CA 0.800 57.324 56.400 0.206 0.000 0.905 217 E CB 0.730 30.597 29.700 0.278 0.000 1.059 217 E HN 1.484 nan 8.360 nan 0.000 0.400 221 A N 1.984 124.812 122.820 0.012 0.000 2.798 221 A HA -0.245 4.066 4.320 -0.014 0.000 0.282 221 A C 1.171 178.753 177.584 -0.003 0.000 1.464 221 A CA 2.069 54.112 52.037 0.010 0.000 0.844 221 A CB -1.242 17.775 19.000 0.028 0.000 1.006 221 A HN 0.921 nan 8.150 nan 0.000 0.577 222 R N -0.865 119.625 120.500 -0.017 0.000 0.578 222 R HA 0.331 4.663 4.340 -0.014 0.000 0.048 222 R C 2.002 178.261 176.300 -0.068 0.000 0.480 222 R CA 0.350 56.434 56.100 -0.027 0.000 2.166 222 R CB -0.681 29.610 30.300 -0.015 0.000 0.498 222 R HN 1.343 nan 8.270 nan 0.000 0.803 223 G N 1.512 110.208 108.800 -0.174 0.000 2.405 223 G HA2 -0.302 3.650 3.960 -0.014 0.000 0.330 223 G HA3 -0.302 3.650 3.960 -0.014 0.000 0.330 223 G C -0.171 174.559 174.900 -0.283 0.000 0.950 223 G CA 1.278 46.259 45.100 -0.198 0.000 0.735 223 G HN 0.157 nan 8.290 nan 0.000 0.516 224 K N -1.118 119.062 120.400 -0.366 0.000 2.426 224 K HA 0.624 4.935 4.320 -0.014 0.000 0.251 224 K C -0.959 175.371 176.600 -0.450 0.000 0.941 224 K CA -0.815 55.288 56.287 -0.306 0.000 0.808 224 K CB 1.767 34.211 32.500 -0.094 0.000 1.265 224 K HN 0.107 nan 8.250 nan 0.000 0.432 225 Y N -1.007 119.290 120.300 -0.006 0.000 2.621 225 Y HA 0.540 5.082 4.550 -0.014 0.000 0.334 225 Y C 1.084 176.923 175.900 -0.102 0.000 1.074 225 Y CA -0.951 57.135 58.100 -0.023 0.000 1.149 225 Y CB 1.483 39.939 38.460 -0.006 0.000 1.302 225 Y HN 0.684 nan 8.280 nan 0.000 0.501 226 G N 1.529 110.390 108.800 0.102 0.000 2.395 226 G HA2 0.511 4.463 3.960 -0.014 0.000 0.283 226 G HA3 0.511 4.463 3.960 -0.014 0.000 0.283 226 G C -0.922 173.773 174.900 -0.341 0.000 1.178 226 G CA -0.412 44.597 45.100 -0.152 0.000 0.837 226 G HN 0.331 nan 8.290 nan 0.000 0.518 227 I N 1.520 121.607 120.570 -0.805 0.000 2.377 227 I HA 0.378 4.539 4.170 -0.014 0.000 0.293 227 I C -0.874 174.648 176.117 -0.993 0.000 0.987 227 I CA -1.289 59.439 61.300 -0.954 0.000 1.185 227 I CB 0.930 37.837 38.000 -1.821 0.000 1.341 227 I HN 0.339 nan 8.210 nan 0.000 0.455 228 Y N 2.102 121.926 120.300 -0.793 0.000 2.485 228 Y HA 0.386 4.927 4.550 -0.014 0.000 0.345 228 Y C 0.919 176.508 175.900 -0.519 0.000 0.998 228 Y CA -1.091 56.561 58.100 -0.747 0.000 1.059 228 Y CB 1.699 39.384 38.460 -1.292 0.000 1.234 228 Y HN 0.577 nan 8.280 nan 0.000 0.461 229 T N 1.290 115.827 114.554 -0.029 0.000 2.851 229 T HA 0.127 4.469 4.350 -0.014 0.000 0.298 229 T C -0.153 174.724 174.700 0.295 0.000 0.977 229 T CA -0.807 61.375 62.100 0.136 0.000 1.126 229 T CB 0.288 69.235 68.868 0.132 0.000 0.916 229 T HN 0.640 nan 8.240 nan 0.000 0.529 230 K N 4.688 125.323 120.400 0.391 0.000 2.237 230 K HA 0.160 4.472 4.320 -0.014 0.000 0.283 230 K C 1.138 177.963 176.600 0.374 0.000 1.080 230 K CA -0.432 56.115 56.287 0.434 0.000 0.965 230 K CB 0.034 32.678 32.500 0.240 0.000 1.098 230 K HN 0.627 nan 8.250 nan 0.000 0.434 231 V N 3.106 123.240 119.914 0.366 0.000 2.469 231 V HA -0.271 3.841 4.120 -0.014 0.000 0.251 231 V C 2.304 178.547 176.094 0.249 0.000 1.064 231 V CA 2.362 64.875 62.300 0.355 0.000 1.066 231 V CB -0.780 31.215 31.823 0.286 0.000 0.667 231 V HN 0.934 nan 8.190 nan 0.000 0.461 232 T N -1.302 113.319 114.554 0.113 0.000 2.929 232 T HA -0.076 4.266 4.350 -0.014 0.000 0.271 232 T C 1.683 176.362 174.700 -0.036 0.000 1.085 232 T CA 1.235 63.352 62.100 0.028 0.000 1.125 232 T CB -0.335 68.501 68.868 -0.054 0.000 0.874 232 T HN 0.485 nan 8.240 nan 0.000 0.494 233 A N -0.084 122.645 122.820 -0.152 0.000 2.238 233 A HA 0.464 4.776 4.320 -0.014 0.000 0.208 233 A C 1.036 178.244 177.584 -0.628 0.000 1.177 233 A CA 0.036 51.803 52.037 -0.450 0.000 0.804 233 A CB -0.549 18.023 19.000 -0.712 0.000 0.823 233 A HN 0.556 nan 8.150 nan 0.000 0.482 234 F N -1.490 118.542 119.950 0.136 0.000 2.775 234 F HA 0.323 4.842 4.527 -0.013 0.000 0.313 234 F C 1.190 177.164 175.800 0.290 0.000 1.121 234 F CA -0.521 57.622 58.000 0.238 0.000 1.206 234 F CB -0.140 38.990 39.000 0.216 0.000 1.052 234 F HN 0.026 nan 8.300 nan 0.000 0.524 235 L N 0.044 121.447 121.223 0.299 0.000 2.042 235 L HA -0.228 4.104 4.340 -0.014 0.000 0.210 235 L C 2.272 179.270 176.870 0.214 0.000 1.076 235 L CA 1.681 56.661 54.840 0.235 0.000 0.749 235 L CB -0.435 41.712 42.059 0.147 0.000 0.893 235 L HN 0.133 nan 8.230 nan 0.000 0.432 236 K N -1.094 119.428 120.400 0.204 0.000 2.025 236 K HA -0.238 4.074 4.320 -0.014 0.000 0.207 236 K C 1.908 178.626 176.600 0.197 0.000 1.049 236 K CA 1.794 58.177 56.287 0.160 0.000 0.933 236 K CB -0.399 32.186 32.500 0.143 0.000 0.714 236 K HN 0.257 nan 8.250 nan 0.000 0.438 237 W N 2.097 123.485 121.300 0.146 0.000 2.321 237 W HA -0.192 4.462 4.660 -0.010 0.000 0.306 237 W C 1.604 178.179 176.519 0.094 0.000 1.217 237 W CA 1.536 58.968 57.345 0.145 0.000 1.257 237 W CB -0.169 29.466 29.460 0.291 0.000 1.145 237 W HN -0.056 nan 8.180 nan 0.000 0.509 238 I N 0.186 120.955 120.570 0.332 0.000 2.179 238 I HA -0.321 3.841 4.170 -0.014 0.000 0.242 238 I C 2.154 178.204 176.117 -0.111 0.000 1.088 238 I CA 1.784 63.152 61.300 0.113 0.000 1.357 238 I CB -0.782 37.365 38.000 0.245 0.000 1.051 238 I HN -0.106 nan 8.210 nan 0.000 0.409 239 D N 0.920 121.299 120.400 -0.036 0.000 2.106 239 D HA -0.178 4.454 4.640 -0.014 0.000 0.191 239 D C 2.355 178.557 176.300 -0.163 0.000 0.997 239 D CA 1.373 55.324 54.000 -0.082 0.000 0.834 239 D CB -0.235 40.555 40.800 -0.016 0.000 0.956 239 D HN 0.229 nan 8.370 nan 0.000 0.448 240 R N 0.263 120.657 120.500 -0.176 0.000 2.091 240 R HA -0.048 4.284 4.340 -0.014 0.000 0.238 240 R C 2.430 178.541 176.300 -0.316 0.000 1.136 240 R CA 1.248 57.220 56.100 -0.214 0.000 0.959 240 R CB -0.248 29.928 30.300 -0.208 0.000 0.856 240 R HN 0.061 nan 8.270 nan 0.000 0.437 241 S N 0.828 116.236 115.700 -0.487 0.000 2.399 241 S HA -0.075 4.387 4.470 -0.014 0.000 0.231 241 S C 1.743 176.064 174.600 -0.466 0.000 1.022 241 S CA 1.158 59.042 58.200 -0.526 0.000 0.983 241 S CB -0.013 62.727 63.200 -0.767 0.000 0.803 241 S HN 0.274 nan 8.310 nan 0.000 0.480 242 M N 0.435 119.688 119.600 -0.578 0.000 2.618 242 M HA 0.108 4.580 4.480 -0.014 0.000 0.240 242 M C 1.434 177.501 176.300 -0.389 0.000 1.123 242 M CA 0.706 55.431 55.300 -0.958 0.000 1.060 242 M CB -0.016 32.105 32.600 -0.798 0.000 1.535 242 M HN 0.113 nan 8.290 nan 0.000 0.507 243 K N -0.495 119.775 120.400 -0.217 0.000 2.354 243 K HA 0.083 4.395 4.320 -0.014 0.000 0.194 243 K C 0.865 177.437 176.600 -0.047 0.000 1.045 243 K CA 0.569 56.803 56.287 -0.089 0.000 1.026 243 K CB 0.622 33.071 32.500 -0.086 0.000 0.866 243 K HN 0.332 nan 8.250 nan 0.000 0.530 244 T N 0.000 114.517 114.554 -0.062 0.000 3.816 244 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 244 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 244 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658