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 1iqi_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 KWIDRSMKTR 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 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.321 61.300 0.035 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 5.677 125.622 119.914 0.053 0.000 2.637 17 V HA 0.556 4.674 4.120 -0.003 0.000 0.296 17 V C 1.330 177.457 176.094 0.056 0.000 1.046 17 V CA 1.254 63.597 62.300 0.071 0.000 1.066 17 V CB 0.453 32.316 31.823 0.068 0.000 0.968 17 V HN 1.095 nan 8.190 nan 0.000 0.483 18 G N 3.582 112.415 108.800 0.055 0.000 2.583 18 G HA2 0.196 4.155 3.960 -0.003 0.000 0.292 18 G HA3 0.196 4.155 3.960 -0.003 0.000 0.292 18 G C 0.777 175.690 174.900 0.021 0.000 1.203 18 G CA -0.065 45.056 45.100 0.036 0.000 0.987 18 G HN 2.517 nan 8.290 nan 0.000 0.554 19 G N -2.184 106.626 108.800 0.016 0.000 2.697 19 G HA2 0.212 4.170 3.960 -0.003 0.000 0.240 19 G HA3 0.212 4.170 3.960 -0.003 0.000 0.240 19 G C -0.001 174.896 174.900 -0.004 0.000 1.346 19 G CA 1.176 46.279 45.100 0.004 0.000 0.887 19 G HN 1.407 nan 8.290 nan 0.000 0.569 20 Q N -0.369 119.422 119.800 -0.016 0.000 3.106 20 Q HA 0.622 4.961 4.340 -0.003 0.000 0.247 20 Q C -0.072 175.905 176.000 -0.037 0.000 1.033 20 Q CA -0.581 55.209 55.803 -0.021 0.000 0.888 20 Q CB 1.068 29.794 28.738 -0.020 0.000 1.586 20 Q HN 0.743 nan 8.270 nan 0.000 0.482 21 E N -0.068 120.107 120.200 -0.041 0.000 2.187 21 E HA 0.297 4.645 4.350 -0.003 0.000 0.268 21 E C -1.143 175.414 176.600 -0.072 0.000 0.896 21 E CA -0.453 55.913 56.400 -0.056 0.000 0.766 21 E CB 1.276 30.953 29.700 -0.038 0.000 1.142 21 E HN 0.486 nan 8.360 nan 0.000 0.408 22 c N 5.644 124.180 118.600 -0.106 0.000 2.624 22 c HA 0.190 4.758 4.570 -0.003 0.000 0.397 22 c C 0.301 174.331 174.090 -0.100 0.000 1.331 22 c CA -0.534 55.721 56.329 -0.124 0.000 1.716 22 c CB -0.919 41.484 42.510 -0.179 0.000 2.452 22 c HN 0.520 nan 8.230 nan 0.000 0.586 23 K N 1.972 122.319 120.400 -0.089 0.000 2.090 23 K HA 0.191 4.509 4.320 -0.003 0.000 0.250 23 K C -0.036 176.513 176.600 -0.085 0.000 1.004 23 K CA -0.555 55.691 56.287 -0.069 0.000 0.919 23 K CB 0.375 32.845 32.500 -0.050 0.000 1.045 23 K HN 0.583 nan 8.250 nan 0.000 0.471 24 D N 0.492 120.853 120.400 -0.064 0.000 2.793 24 D HA -0.011 4.627 4.640 -0.003 0.000 0.230 24 D C 0.861 177.105 176.300 -0.093 0.000 1.139 24 D CA 1.966 55.926 54.000 -0.067 0.000 0.838 24 D CB -0.142 40.632 40.800 -0.044 0.000 1.149 24 D HN 0.678 nan 8.370 nan 0.000 0.526 25 G N 3.216 111.940 108.800 -0.126 0.000 2.258 25 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.274 25 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.274 25 G C 0.892 175.650 174.900 -0.236 0.000 1.021 25 G CA 0.746 45.742 45.100 -0.173 0.000 0.798 25 G HN 0.630 nan 8.290 nan 0.000 0.507 26 E N -1.480 118.572 120.200 -0.246 0.000 2.166 26 E HA 0.108 4.456 4.350 -0.003 0.000 0.192 26 E C 1.076 177.390 176.600 -0.477 0.000 0.967 26 E CA 0.964 57.208 56.400 -0.259 0.000 0.840 26 E CB 0.121 29.726 29.700 -0.158 0.000 0.795 26 E HN 0.493 nan 8.360 nan 0.000 0.470 27 c N 2.335 120.596 118.600 -0.565 0.000 2.808 27 c HA 0.293 4.861 4.570 -0.003 0.000 0.261 27 c C -1.612 171.847 174.090 -1.051 0.000 1.574 27 c CA -1.067 54.756 56.329 -0.843 0.000 1.611 27 c CB 0.088 42.336 42.510 -0.437 0.000 2.726 27 c HN 0.357 nan 8.230 nan 0.000 0.528 28 P HA -0.123 nan 4.420 nan 0.000 0.226 28 P C 0.613 177.584 177.300 -0.550 0.000 1.146 28 P CA 1.439 64.074 63.100 -0.775 0.000 0.773 28 P CB -0.016 31.307 31.700 -0.629 0.000 0.772 29 W N -1.095 120.151 121.300 -0.090 0.000 3.278 29 W HA 0.429 5.087 4.660 -0.003 0.000 0.308 29 W C 0.820 177.335 176.519 -0.007 0.000 1.253 29 W CA -0.686 56.627 57.345 -0.054 0.000 1.759 29 W CB -1.440 27.979 29.460 -0.068 0.000 1.093 29 W HN -0.162 nan 8.180 nan 0.000 0.648 30 Q N 2.628 122.416 119.800 -0.021 0.000 2.479 30 Q HA 0.422 4.760 4.340 -0.003 0.000 0.267 30 Q C -0.375 175.694 176.000 0.114 0.000 1.071 30 Q CA 0.892 56.738 55.803 0.071 0.000 0.935 30 Q CB 0.892 29.615 28.738 -0.025 0.000 1.295 30 Q HN 0.280 nan 8.270 nan 0.000 0.476 31 A N 2.619 125.528 122.820 0.149 0.000 2.612 31 A HA 0.701 5.020 4.320 -0.003 0.000 0.293 31 A C -2.097 175.571 177.584 0.140 0.000 1.075 31 A CA -0.664 51.457 52.037 0.141 0.000 0.680 31 A CB 1.325 20.404 19.000 0.132 0.000 1.279 31 A HN 0.666 nan 8.150 nan 0.000 0.411 32 L N 1.226 122.505 121.223 0.094 0.000 2.409 32 L HA 0.651 4.990 4.340 -0.003 0.000 0.272 32 L C -1.466 175.377 176.870 -0.045 0.000 0.980 32 L CA -0.299 54.552 54.840 0.019 0.000 0.826 32 L CB 1.666 43.705 42.059 -0.034 0.000 1.268 32 L HN 0.645 nan 8.230 nan 0.000 0.407 33 L N 6.522 127.612 121.223 -0.222 0.000 2.260 33 L HA 0.482 4.820 4.340 -0.003 0.000 0.289 33 L C -0.090 176.570 176.870 -0.350 0.000 1.057 33 L CA -0.519 54.157 54.840 -0.273 0.000 0.811 33 L CB 0.799 42.390 42.059 -0.781 0.000 1.184 33 L HN 0.597 nan 8.230 nan 0.000 0.429 34 I N 0.451 121.115 120.570 0.157 0.000 2.460 34 I HA 0.463 4.631 4.170 -0.003 0.000 0.298 34 I C -0.034 176.406 176.117 0.539 0.000 0.989 34 I CA -0.901 60.573 61.300 0.290 0.000 1.173 34 I CB 1.618 39.697 38.000 0.131 0.000 1.338 34 I HN 0.541 nan 8.210 nan 0.000 0.456 35 N N 4.342 123.330 118.700 0.480 0.000 2.322 35 N HA 0.013 4.751 4.740 -0.003 0.000 0.270 35 N C 0.875 176.480 175.510 0.158 0.000 1.286 35 N CA -0.104 53.096 53.050 0.251 0.000 0.948 35 N CB 0.223 38.738 38.487 0.047 0.000 1.164 35 N HN 0.734 nan 8.380 nan 0.000 0.551 36 E N -0.443 119.808 120.200 0.085 0.000 2.150 36 E HA -0.202 4.147 4.350 -0.003 0.000 0.193 36 E C 0.333 176.958 176.600 0.041 0.000 0.985 36 E CA 1.268 57.701 56.400 0.055 0.000 0.814 36 E CB -0.593 29.125 29.700 0.030 0.000 0.752 36 E HN 0.754 nan 8.360 nan 0.000 0.466 37 E N 1.396 121.619 120.200 0.039 0.000 2.485 37 E HA 0.026 4.375 4.350 -0.003 0.000 0.194 37 E C 0.014 176.637 176.600 0.038 0.000 1.098 37 E CA 0.332 56.750 56.400 0.030 0.000 0.878 37 E CB -0.603 29.112 29.700 0.024 0.000 0.939 37 E HN 0.413 nan 8.360 nan 0.000 0.503 38 N N 0.646 119.379 118.700 0.056 0.000 2.776 38 N HA -0.218 4.521 4.740 -0.003 0.000 0.250 38 N C -1.236 174.307 175.510 0.055 0.000 1.112 38 N CA 0.058 53.140 53.050 0.052 0.000 0.733 38 N CB -0.412 38.090 38.487 0.023 0.000 1.097 38 N HN 0.257 nan 8.380 nan 0.000 0.558 39 E N -0.165 120.091 120.200 0.093 0.000 2.175 39 E HA 0.398 4.746 4.350 -0.003 0.000 0.278 39 E C 0.436 177.135 176.600 0.165 0.000 0.969 39 E CA -0.384 56.074 56.400 0.097 0.000 0.796 39 E CB 1.381 31.139 29.700 0.097 0.000 1.104 39 E HN 0.330 nan 8.360 nan 0.000 0.395 40 G N 2.522 111.366 108.800 0.072 0.000 2.372 40 G HA2 0.207 4.166 3.960 -0.003 0.000 0.286 40 G HA3 0.207 4.166 3.960 -0.003 0.000 0.286 40 G C 0.178 175.147 174.900 0.116 0.000 1.153 40 G CA -0.246 44.871 45.100 0.029 0.000 0.985 40 G HN 0.615 nan 8.290 nan 0.000 0.429 41 F N 0.798 120.761 119.950 0.021 0.000 2.383 41 F HA 0.446 4.972 4.527 -0.002 0.000 0.287 41 F C 1.048 176.857 175.800 0.015 0.000 1.069 41 F CA -0.657 57.350 58.000 0.013 0.000 1.402 41 F CB -0.030 38.961 39.000 -0.015 0.000 1.116 41 F HN 0.384 nan 8.300 nan 0.000 0.549 42 c N 0.458 118.672 118.600 -0.644 0.000 3.157 42 c HA 0.898 5.466 4.570 -0.003 0.000 0.368 42 c C 0.815 174.765 174.090 -0.234 0.000 1.623 42 c CA -0.120 55.998 56.329 -0.352 0.000 1.530 42 c CB 1.080 43.353 42.510 -0.396 0.000 2.152 42 c HN 0.649 nan 8.230 nan 0.000 0.456 43 G N -1.098 107.646 108.800 -0.094 0.000 3.013 43 G HA2 0.807 4.765 3.960 -0.003 0.000 0.278 43 G HA3 0.807 4.765 3.960 -0.003 0.000 0.278 43 G C -0.751 174.167 174.900 0.031 0.000 1.353 43 G CA 0.071 45.179 45.100 0.013 0.000 1.043 43 G HN 1.302 nan 8.290 nan 0.000 0.523 44 G N -2.200 106.657 108.800 0.096 0.000 2.550 44 G HA2 0.588 4.546 3.960 -0.003 0.000 0.293 44 G HA3 0.588 4.546 3.960 -0.003 0.000 0.293 44 G C -1.531 173.468 174.900 0.164 0.000 1.402 44 G CA -0.285 44.890 45.100 0.125 0.000 0.784 44 G HN 0.821 nan 8.290 nan 0.000 0.482 45 T N 0.677 115.340 114.554 0.182 0.000 2.991 45 T HA 0.442 4.790 4.350 -0.003 0.000 0.303 45 T C -0.237 174.587 174.700 0.207 0.000 1.015 45 T CA -0.269 61.957 62.100 0.211 0.000 1.007 45 T CB 1.433 70.418 68.868 0.194 0.000 1.034 45 T HN 0.486 nan 8.240 nan 0.000 0.446 46 I N 3.921 124.625 120.570 0.223 0.000 2.436 46 I HA 0.125 4.293 4.170 -0.003 0.000 0.289 46 I C 1.084 177.319 176.117 0.197 0.000 1.083 46 I CA -0.025 61.398 61.300 0.206 0.000 1.372 46 I CB 0.648 38.765 38.000 0.196 0.000 1.408 46 I HN 0.617 nan 8.210 nan 0.000 0.516 47 L N 5.171 126.521 121.223 0.212 0.000 2.357 47 L HA 0.144 4.482 4.340 -0.003 0.000 0.211 47 L C 0.914 177.918 176.870 0.224 0.000 1.075 47 L CA 0.242 55.202 54.840 0.200 0.000 0.830 47 L CB -0.324 41.866 42.059 0.219 0.000 0.996 47 L HN 0.770 nan 8.230 nan 0.000 0.467 48 S N -1.537 114.336 115.700 0.288 0.000 2.930 48 S HA 0.111 4.579 4.470 -0.003 0.000 0.306 48 S C 0.362 175.184 174.600 0.370 0.000 1.238 48 S CA -0.313 58.107 58.200 0.366 0.000 1.000 48 S CB 1.109 64.512 63.200 0.339 0.000 1.342 48 S HN 0.214 nan 8.310 nan 0.000 0.575 49 E N -0.068 120.239 120.200 0.179 0.000 2.299 49 E HA 0.150 4.498 4.350 -0.003 0.000 0.193 49 E C 0.562 176.902 176.600 -0.432 0.000 0.998 49 E CA 0.584 56.827 56.400 -0.262 0.000 0.851 49 E CB -0.290 29.077 29.700 -0.555 0.000 0.795 49 E HN 0.487 nan 8.360 nan 0.000 0.492 50 F N -0.315 119.547 119.950 -0.148 0.000 2.680 50 F HA 0.279 4.804 4.527 -0.003 0.000 0.290 50 F C 0.103 175.651 175.800 -0.420 0.000 1.114 50 F CA -0.201 57.594 58.000 -0.342 0.000 1.333 50 F CB 0.556 39.251 39.000 -0.508 0.000 1.091 50 F HN -0.139 nan 8.300 nan 0.000 0.606 51 Y N 0.948 121.372 120.300 0.207 0.000 2.387 51 Y HA 0.532 5.080 4.550 -0.003 0.000 0.336 51 Y C 0.061 176.042 175.900 0.136 0.000 1.067 51 Y CA -1.562 56.631 58.100 0.154 0.000 1.114 51 Y CB 1.003 39.547 38.460 0.140 0.000 1.208 51 Y HN -0.325 nan 8.280 nan 0.000 0.458 52 I N 3.974 124.732 120.570 0.313 0.000 2.646 52 I HA 0.314 4.483 4.170 -0.003 0.000 0.299 52 I C -1.011 175.254 176.117 0.246 0.000 1.036 52 I CA -1.051 60.392 61.300 0.239 0.000 1.074 52 I CB 1.868 39.986 38.000 0.197 0.000 1.258 52 I HN 0.407 nan 8.210 nan 0.000 0.430 53 L N 4.468 125.823 121.223 0.219 0.000 2.305 53 L HA 0.654 4.993 4.340 -0.003 0.000 0.284 53 L C -0.140 176.841 176.870 0.184 0.000 1.013 53 L CA 0.515 55.483 54.840 0.214 0.000 0.819 53 L CB 1.433 43.620 42.059 0.212 0.000 1.227 53 L HN 0.774 nan 8.230 nan 0.000 0.417 54 T N 3.139 117.795 114.554 0.170 0.000 2.804 54 T HA 0.831 5.180 4.350 -0.003 0.000 0.290 54 T C -0.970 173.785 174.700 0.091 0.000 1.099 54 T CA -0.117 62.055 62.100 0.120 0.000 1.011 54 T CB 1.371 70.291 68.868 0.086 0.000 1.291 54 T HN 0.805 nan 8.240 nan 0.000 0.523 55 A N 0.738 123.599 122.820 0.067 0.000 2.363 55 A HA 0.647 4.965 4.320 -0.003 0.000 0.270 55 A C 1.407 178.966 177.584 -0.042 0.000 1.121 55 A CA 0.223 52.301 52.037 0.068 0.000 0.800 55 A CB 0.038 19.176 19.000 0.231 0.000 1.052 55 A HN 1.141 nan 8.150 nan 0.000 0.493 56 A N 1.468 124.164 122.820 -0.207 0.000 2.216 56 A HA -0.075 4.243 4.320 -0.003 0.000 0.214 56 A C 1.457 178.683 177.584 -0.598 0.000 1.160 56 A CA 1.550 53.329 52.037 -0.430 0.000 0.725 56 A CB -0.667 17.913 19.000 -0.700 0.000 0.784 56 A HN 1.057 nan 8.150 nan 0.000 0.472 57 H N -3.186 115.538 119.070 -0.576 0.000 2.549 57 H HA 0.174 4.727 4.556 -0.004 0.000 0.279 57 H C 0.960 176.303 175.328 0.025 0.000 1.018 57 H CA 0.497 56.327 56.048 -0.364 0.000 1.175 57 H CB -0.875 28.673 29.762 -0.357 0.000 1.485 57 H HN 0.302 nan 8.280 nan 0.000 0.543 58 c N 1.007 119.437 118.600 -0.284 0.000 2.696 58 c HA 0.254 4.823 4.570 -0.003 0.000 0.264 58 c C 1.908 175.992 174.090 -0.011 0.000 1.288 58 c CA -0.217 55.997 56.329 -0.191 0.000 1.717 58 c CB -0.713 41.691 42.510 -0.177 0.000 1.893 58 c HN 0.452 nan 8.230 nan 0.000 0.577 59 L N 0.046 121.301 121.223 0.053 0.000 2.862 59 L HA 0.138 4.476 4.340 -0.003 0.000 0.240 59 L C -0.447 176.252 176.870 -0.286 0.000 1.283 59 L CA 0.538 55.318 54.840 -0.099 0.000 1.117 59 L CB -0.754 41.260 42.059 -0.076 0.000 1.444 59 L HN 0.434 nan 8.230 nan 0.000 0.456 60 Y N -0.372 119.867 120.300 -0.102 0.000 2.624 60 Y HA 0.461 5.008 4.550 -0.006 0.000 0.302 60 Y C 1.140 176.964 175.900 -0.126 0.000 0.939 60 Y CA -0.802 57.258 58.100 -0.067 0.000 1.116 60 Y CB 0.312 38.768 38.460 -0.007 0.000 1.173 60 Y HN 0.236 nan 8.280 nan 0.000 0.631 61 A N 0.752 123.333 122.820 -0.398 0.000 2.839 61 A HA -0.274 4.045 4.320 -0.003 0.000 0.782 61 A C 1.449 178.937 177.584 -0.161 0.000 1.988 61 A CA 1.726 53.537 52.037 -0.377 0.000 2.370 61 A CB 0.275 18.872 19.000 -0.672 0.000 1.400 61 A HN 0.756 nan 8.150 nan 0.000 0.645 62 K N -0.823 119.529 120.400 -0.080 0.000 2.240 62 K HA 0.099 4.418 4.320 -0.003 0.000 0.202 62 K C 0.773 177.402 176.600 0.049 0.000 1.053 62 K CA 0.488 56.762 56.287 -0.020 0.000 0.973 62 K CB 0.208 32.695 32.500 -0.021 0.000 0.924 62 K HN 0.626 nan 8.250 nan 0.000 0.477 63 R N 1.086 121.632 120.500 0.076 0.000 2.514 63 R HA 0.194 4.532 4.340 -0.003 0.000 0.296 63 R C -1.704 174.714 176.300 0.198 0.000 1.012 63 R CA -0.515 55.652 56.100 0.111 0.000 0.897 63 R CB 0.859 31.182 30.300 0.038 0.000 1.184 63 R HN 0.083 nan 8.270 nan 0.000 0.440 64 F N 1.257 121.251 119.950 0.073 0.000 2.620 64 F HA 0.731 5.256 4.527 -0.002 0.000 0.320 64 F C -1.046 174.839 175.800 0.142 0.000 1.069 64 F CA -1.036 57.063 58.000 0.166 0.000 0.953 64 F CB 1.365 40.594 39.000 0.382 0.000 1.322 64 F HN 0.309 nan 8.300 nan 0.000 0.479 65 K N 0.649 121.102 120.400 0.088 0.000 2.395 65 K HA 0.741 5.059 4.320 -0.003 0.000 0.245 65 K C -1.811 174.870 176.600 0.135 0.000 1.017 65 K CA -1.389 54.870 56.287 -0.047 0.000 0.852 65 K CB 2.626 35.132 32.500 0.009 0.000 1.311 65 K HN 0.636 nan 8.250 nan 0.000 0.452 66 V N 1.479 121.446 119.914 0.088 0.000 2.407 66 V HA 0.431 4.549 4.120 -0.003 0.000 0.291 66 V C -0.902 175.263 176.094 0.118 0.000 1.018 66 V CA -0.577 61.805 62.300 0.137 0.000 0.842 66 V CB 1.286 33.201 31.823 0.154 0.000 0.996 66 V HN 0.612 nan 8.190 nan 0.000 0.426 67 R N 4.014 124.563 120.500 0.083 0.000 2.457 67 R HA 0.783 5.121 4.340 -0.003 0.000 0.284 67 R C -0.927 175.425 176.300 0.086 0.000 1.024 67 R CA -0.106 56.033 56.100 0.064 0.000 1.025 67 R CB 1.834 32.132 30.300 -0.002 0.000 1.063 67 R HN 0.890 nan 8.270 nan 0.000 0.493 68 V N -0.571 119.402 119.914 0.098 0.000 2.971 68 V HA 0.705 4.824 4.120 -0.003 0.000 0.309 68 V C 0.223 176.363 176.094 0.076 0.000 1.130 68 V CA 0.201 62.560 62.300 0.099 0.000 0.964 68 V CB 1.619 33.511 31.823 0.116 0.000 1.029 68 V HN 0.945 nan 8.190 nan 0.000 0.427 69 G N 1.612 110.449 108.800 0.061 0.000 2.157 69 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.248 69 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.248 69 G C -0.107 174.818 174.900 0.042 0.000 0.979 69 G CA 0.398 45.521 45.100 0.038 0.000 0.650 69 G HN 1.224 nan 8.290 nan 0.000 0.529 70 D N -0.233 120.209 120.400 0.070 0.000 2.198 70 D HA 0.541 5.180 4.640 -0.003 0.000 0.245 70 D C 1.306 177.745 176.300 0.230 0.000 1.079 70 D CA -0.556 53.492 54.000 0.080 0.000 0.854 70 D CB 0.618 41.407 40.800 -0.019 0.000 1.148 70 D HN 0.309 nan 8.370 nan 0.000 0.456 71 R N 2.290 122.902 120.500 0.186 0.000 2.509 71 R HA 0.133 4.471 4.340 -0.003 0.000 0.297 71 R C 0.074 176.529 176.300 0.258 0.000 0.951 71 R CA -0.329 55.900 56.100 0.215 0.000 1.103 71 R CB 0.563 30.898 30.300 0.058 0.000 1.283 71 R HN 0.243 nan 8.270 nan 0.000 0.534 72 N N 1.139 119.961 118.700 0.204 0.000 2.599 72 N HA -0.004 4.735 4.740 -0.003 0.000 0.283 72 N C -1.197 174.343 175.510 0.051 0.000 1.160 72 N CA -0.196 52.943 53.050 0.147 0.000 0.869 72 N CB 1.735 40.267 38.487 0.076 0.000 1.448 72 N HN -0.042 nan 8.380 nan 0.000 0.535 73 T N 1.304 115.864 114.554 0.010 0.000 3.455 73 T HA 0.374 4.722 4.350 -0.003 0.000 0.286 73 T C 0.612 175.295 174.700 -0.030 0.000 1.157 73 T CA 0.096 62.142 62.100 -0.091 0.000 1.090 73 T CB -0.233 68.510 68.868 -0.208 0.000 1.112 73 T HN 0.762 nan 8.240 nan 0.000 0.779 74 E N 1.520 121.709 120.200 -0.018 0.000 1.187 74 E HA -0.102 4.247 4.350 -0.003 0.000 0.210 74 E C -0.190 176.409 176.600 -0.002 0.000 1.048 74 E CA -0.550 55.847 56.400 -0.006 0.000 0.985 74 E CB -0.591 29.114 29.700 0.007 0.000 4.809 74 E HN 0.499 nan 8.360 nan 0.000 0.633 75 Q N 1.804 121.606 119.800 0.003 0.000 2.506 75 Q HA 0.269 4.608 4.340 -0.003 0.000 0.242 75 Q C -1.168 174.832 176.000 0.000 0.000 1.060 75 Q CA -0.454 55.351 55.803 0.003 0.000 0.826 75 Q CB 1.587 30.331 28.738 0.009 0.000 1.169 75 Q HN 0.118 nan 8.270 nan 0.000 0.521 76 E N 2.780 122.977 120.200 -0.005 0.000 2.395 76 E HA -0.185 4.163 4.350 -0.003 0.000 0.237 76 E C -0.057 176.540 176.600 -0.004 0.000 1.254 76 E CA 0.626 57.021 56.400 -0.008 0.000 0.965 76 E CB -0.080 29.614 29.700 -0.011 0.000 1.068 76 E HN 0.493 nan 8.360 nan 0.000 0.471 77 E N 2.115 122.315 120.200 -0.001 0.000 1.995 77 E HA -0.119 4.229 4.350 -0.003 0.000 0.207 77 E C 1.253 177.852 176.600 -0.003 0.000 1.016 77 E CA 1.258 57.658 56.400 0.001 0.000 0.865 77 E CB -0.099 29.604 29.700 0.005 0.000 0.797 77 E HN 0.671 nan 8.360 nan 0.000 0.491 78 G N -1.213 107.585 108.800 -0.003 0.000 3.989 78 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.183 78 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.183 78 G C 0.963 175.860 174.900 -0.004 0.000 0.892 78 G CA 0.017 45.114 45.100 -0.005 0.000 0.914 78 G HN 0.407 nan 8.290 nan 0.000 0.347 79 G N 0.964 109.763 108.800 -0.000 0.000 3.279 79 G HA2 0.437 4.396 3.960 -0.003 0.000 0.230 79 G HA3 0.437 4.396 3.960 -0.003 0.000 0.230 79 G C 0.321 175.228 174.900 0.010 0.000 1.230 79 G CA 0.180 45.282 45.100 0.005 0.000 0.891 79 G HN 0.401 nan 8.290 nan 0.000 0.518 80 E N -0.080 120.122 120.200 0.004 0.000 2.397 80 E HA 0.638 4.987 4.350 -0.003 0.000 0.254 80 E C 0.213 176.815 176.600 0.004 0.000 1.231 80 E CA 0.365 56.768 56.400 0.006 0.000 0.954 80 E CB 1.041 30.736 29.700 -0.009 0.000 1.024 80 E HN 0.267 nan 8.360 nan 0.000 0.481 81 A N 0.115 122.941 122.820 0.010 0.000 2.562 81 A HA 0.432 4.750 4.320 -0.003 0.000 0.305 81 A C -1.476 176.106 177.584 -0.003 0.000 1.059 81 A CA -0.735 51.293 52.037 -0.016 0.000 0.835 81 A CB 0.686 19.702 19.000 0.027 0.000 1.299 81 A HN 0.251 nan 8.150 nan 0.000 0.392 82 V N 4.128 123.985 119.914 -0.094 0.000 2.532 82 V HA 0.569 4.687 4.120 -0.003 0.000 0.295 82 V C -0.100 175.871 176.094 -0.205 0.000 1.041 82 V CA -0.390 61.872 62.300 -0.064 0.000 0.926 82 V CB 1.558 33.348 31.823 -0.054 0.000 0.992 82 V HN 0.905 nan 8.190 nan 0.000 0.457 83 H N 2.285 121.337 119.070 -0.029 0.000 2.747 83 H HA 0.519 5.073 4.556 -0.003 0.000 0.371 83 H C -0.871 174.422 175.328 -0.058 0.000 1.161 83 H CA -0.659 55.364 56.048 -0.042 0.000 1.167 83 H CB 2.592 32.330 29.762 -0.039 0.000 1.732 83 H HN 0.641 nan 8.280 nan 0.000 0.544 84 E N 1.245 121.475 120.200 0.051 0.000 2.204 84 E HA 0.266 4.614 4.350 -0.003 0.000 0.276 84 E C -0.540 176.036 176.600 -0.040 0.000 0.974 84 E CA -0.894 55.487 56.400 -0.032 0.000 0.815 84 E CB 2.331 32.007 29.700 -0.041 0.000 1.119 84 E HN 0.175 nan 8.360 nan 0.000 0.393 85 V N 3.325 123.153 119.914 -0.143 0.000 2.470 85 V HA -0.044 4.074 4.120 -0.003 0.000 0.276 85 V C 1.307 177.360 176.094 -0.067 0.000 1.040 85 V CA 0.507 62.726 62.300 -0.135 0.000 1.008 85 V CB 0.942 32.576 31.823 -0.316 0.000 0.990 85 V HN 0.837 nan 8.190 nan 0.000 0.477 86 E N 4.502 124.691 120.200 -0.018 0.000 2.102 86 E HA 0.058 4.406 4.350 -0.003 0.000 0.190 86 E C 0.277 176.876 176.600 -0.002 0.000 0.971 86 E CA 0.881 57.275 56.400 -0.012 0.000 0.821 86 E CB 0.842 30.535 29.700 -0.012 0.000 0.777 86 E HN 0.680 nan 8.360 nan 0.000 0.460 87 V N -1.010 118.918 119.914 0.024 0.000 3.048 87 V HA 0.524 4.642 4.120 -0.003 0.000 0.303 87 V C -0.583 175.565 176.094 0.089 0.000 1.214 87 V CA -1.000 61.328 62.300 0.046 0.000 0.984 87 V CB 1.505 33.354 31.823 0.043 0.000 1.054 87 V HN -0.008 nan 8.190 nan 0.000 0.430 88 V N 0.966 120.939 119.914 0.098 0.000 2.513 88 V HA 0.727 4.845 4.120 -0.003 0.000 0.299 88 V C -0.209 175.955 176.094 0.118 0.000 1.035 88 V CA -0.578 61.807 62.300 0.143 0.000 0.889 88 V CB 1.528 33.452 31.823 0.168 0.000 0.988 88 V HN 0.849 nan 8.190 nan 0.000 0.440 89 I N 3.856 124.508 120.570 0.137 0.000 2.557 89 I HA 0.403 4.571 4.170 -0.003 0.000 0.277 89 I C 0.233 176.502 176.117 0.254 0.000 1.106 89 I CA -0.310 61.056 61.300 0.111 0.000 1.180 89 I CB 0.929 38.908 38.000 -0.034 0.000 1.392 89 I HN 0.764 nan 8.210 nan 0.000 0.506 90 K N 3.940 124.479 120.400 0.233 0.000 2.154 90 K HA 0.194 4.513 4.320 -0.003 0.000 0.264 90 K C 0.151 176.977 176.600 0.376 0.000 1.008 90 K CA -0.473 55.972 56.287 0.264 0.000 0.937 90 K CB 0.812 33.430 32.500 0.196 0.000 1.002 90 K HN 0.372 nan 8.250 nan 0.000 0.469 91 H N 2.989 122.194 119.070 0.226 0.000 2.683 91 H HA 0.020 4.574 4.556 -0.004 0.000 0.339 91 H C 0.294 175.700 175.328 0.130 0.000 1.081 91 H CA 0.161 56.306 56.048 0.162 0.000 1.432 91 H CB 0.979 30.535 29.762 -0.344 0.000 1.462 91 H HN 0.717 nan 8.280 nan 0.000 0.557 92 N N 4.619 123.317 118.700 -0.002 0.000 2.005 92 N HA -0.199 4.539 4.740 -0.003 0.000 0.199 92 N C 1.627 177.220 175.510 0.139 0.000 1.054 92 N CA 1.427 54.508 53.050 0.052 0.000 0.864 92 N CB -0.177 38.263 38.487 -0.079 0.000 1.063 92 N HN 0.573 nan 8.380 nan 0.000 0.428 93 R N -0.107 120.464 120.500 0.119 0.000 2.303 93 R HA -0.034 4.304 4.340 -0.003 0.000 0.225 93 R C 0.300 176.510 176.300 -0.149 0.000 1.114 93 R CA -0.074 55.861 56.100 -0.275 0.000 1.007 93 R CB -1.020 28.586 30.300 -1.156 0.000 0.861 93 R HN 0.274 nan 8.270 nan 0.000 0.471 94 F N 2.382 122.291 119.950 -0.068 0.000 2.626 94 F HA -0.102 4.428 4.527 0.005 0.000 0.354 94 F C 0.373 176.142 175.800 -0.051 0.000 1.168 94 F CA 0.441 58.426 58.000 -0.026 0.000 1.368 94 F CB 0.542 39.545 39.000 0.005 0.000 1.092 94 F HN 0.009 nan 8.300 nan 0.000 0.612 95 T N 3.713 117.464 114.554 -1.338 0.000 3.393 95 T HA 0.240 4.588 4.350 -0.003 0.000 0.359 95 T C 0.107 174.044 174.700 -1.271 0.000 1.380 95 T CA -0.815 60.619 62.100 -1.109 0.000 1.132 95 T CB 1.507 70.099 68.868 -0.461 0.000 1.284 95 T HN 0.639 nan 8.240 nan 0.000 0.477 96 K N 2.410 122.181 120.400 -1.048 0.000 2.097 96 K HA -0.164 4.154 4.320 -0.003 0.000 0.206 96 K C 1.620 178.011 176.600 -0.349 0.000 1.049 96 K CA 1.771 57.620 56.287 -0.730 0.000 0.933 96 K CB -0.565 31.651 32.500 -0.474 0.000 0.717 96 K HN 0.831 nan 8.250 nan 0.000 0.442 97 E N 1.410 121.437 120.200 -0.287 0.000 2.130 97 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 97 E C 1.329 177.822 176.600 -0.179 0.000 0.998 97 E CA 2.112 58.405 56.400 -0.178 0.000 0.806 97 E CB -0.694 28.918 29.700 -0.148 0.000 0.738 97 E HN 0.617 nan 8.360 nan 0.000 0.459 98 T N -4.857 109.578 114.554 -0.198 0.000 3.058 98 T HA 0.136 4.485 4.350 -0.003 0.000 0.278 98 T C -0.075 174.506 174.700 -0.199 0.000 0.974 98 T CA -0.418 61.558 62.100 -0.207 0.000 0.893 98 T CB -0.326 68.469 68.868 -0.123 0.000 1.138 98 T HN 0.031 nan 8.240 nan 0.000 0.529 99 Y N 1.336 121.368 120.300 -0.448 0.000 3.491 99 Y HA -0.141 4.405 4.550 -0.006 0.000 0.215 99 Y C 0.204 176.034 175.900 -0.116 0.000 1.219 99 Y CA 0.290 58.192 58.100 -0.330 0.000 1.485 99 Y CB -2.251 35.763 38.460 -0.744 0.000 1.450 99 Y HN 0.464 nan 8.280 nan 0.000 0.603 100 D N -0.590 119.849 120.400 0.065 0.000 2.177 100 D HA 0.484 5.123 4.640 -0.003 0.000 0.247 100 D C 0.056 176.570 176.300 0.357 0.000 1.063 100 D CA -0.110 53.984 54.000 0.157 0.000 0.867 100 D CB 0.200 41.112 40.800 0.188 0.000 1.168 100 D HN 0.065 nan 8.370 nan 0.000 0.445 101 F N 0.908 120.880 119.950 0.037 0.000 2.986 101 F HA -0.203 4.322 4.527 -0.004 0.000 0.309 101 F C 0.128 175.765 175.800 -0.272 0.000 0.884 101 F CA -0.009 57.828 58.000 -0.271 0.000 1.263 101 F CB -1.178 37.498 39.000 -0.539 0.000 1.315 101 F HN 0.381 nan 8.300 nan 0.000 0.595 102 D N 2.496 122.879 120.400 -0.029 0.000 2.416 102 D HA 0.534 5.173 4.640 -0.003 0.000 0.240 102 D C 0.023 176.191 176.300 -0.220 0.000 1.250 102 D CA 0.582 54.495 54.000 -0.145 0.000 0.967 102 D CB 0.291 41.108 40.800 0.029 0.000 1.059 102 D HN 0.451 nan 8.370 nan 0.000 0.512 103 I N 1.399 121.763 120.570 -0.343 0.000 2.743 103 I HA 0.481 4.649 4.170 -0.003 0.000 0.284 103 I C -2.166 173.857 176.117 -0.157 0.000 1.596 103 I CA -0.288 60.843 61.300 -0.281 0.000 1.066 103 I CB 1.059 38.726 38.000 -0.554 0.000 1.473 103 I HN 0.327 nan 8.210 nan 0.000 0.428 104 A N 6.089 128.967 122.820 0.097 0.000 2.587 104 A HA 0.895 5.214 4.320 -0.003 0.000 0.293 104 A C -1.987 175.797 177.584 0.332 0.000 1.087 104 A CA -0.564 51.660 52.037 0.312 0.000 0.692 104 A CB 2.213 21.321 19.000 0.180 0.000 1.291 104 A HN 0.455 nan 8.150 nan 0.000 0.407 105 V N 1.321 121.427 119.914 0.321 0.000 2.588 105 V HA 0.474 4.592 4.120 -0.003 0.000 0.304 105 V C -0.678 175.560 176.094 0.240 0.000 1.042 105 V CA -0.331 62.114 62.300 0.242 0.000 0.877 105 V CB 1.520 33.423 31.823 0.134 0.000 0.996 105 V HN 0.732 nan 8.190 nan 0.000 0.425 106 L N 4.599 125.989 121.223 0.278 0.000 2.295 106 L HA 0.645 4.983 4.340 -0.003 0.000 0.285 106 L C 0.165 177.209 176.870 0.288 0.000 1.035 106 L CA -0.473 54.526 54.840 0.265 0.000 0.806 106 L CB 1.364 43.580 42.059 0.262 0.000 1.214 106 L HN 0.587 nan 8.230 nan 0.000 0.426 107 R N 3.886 124.515 120.500 0.214 0.000 2.255 107 R HA 0.566 4.905 4.340 -0.003 0.000 0.326 107 R C -0.973 175.335 176.300 0.013 0.000 0.986 107 R CA -0.539 55.588 56.100 0.045 0.000 0.847 107 R CB 0.751 31.078 30.300 0.045 0.000 1.111 107 R HN 0.605 nan 8.270 nan 0.000 0.452 108 L N 4.427 125.663 121.223 0.022 0.000 2.399 108 L HA 0.226 4.565 4.340 -0.003 0.000 0.266 108 L C 1.615 178.595 176.870 0.185 0.000 1.114 108 L CA -0.359 54.527 54.840 0.077 0.000 0.804 108 L CB 1.173 43.230 42.059 -0.003 0.000 1.146 108 L HN 0.736 nan 8.230 nan 0.000 0.451 109 K N 0.704 121.190 120.400 0.145 0.000 1.991 109 K HA -0.015 4.304 4.320 -0.003 0.000 0.207 109 K C 0.250 177.013 176.600 0.273 0.000 1.045 109 K CA 0.941 57.322 56.287 0.156 0.000 0.937 109 K CB 0.202 32.745 32.500 0.073 0.000 0.720 109 K HN 0.656 nan 8.250 nan 0.000 0.438 110 T N 4.450 119.124 114.554 0.200 0.000 2.799 110 T HA 0.262 4.610 4.350 -0.003 0.000 0.286 110 T C -2.655 172.008 174.700 -0.061 0.000 0.973 110 T CA -1.530 60.645 62.100 0.125 0.000 1.035 110 T CB 1.655 70.564 68.868 0.068 0.000 0.932 110 T HN 0.218 nan 8.240 nan 0.000 0.469 111 P HA 0.156 nan 4.420 nan 0.000 0.267 111 P C -0.126 176.865 177.300 -0.516 0.000 1.209 111 P CA -0.251 62.245 63.100 -1.007 0.000 0.763 111 P CB 0.349 31.354 31.700 -1.158 0.000 0.816 112 I N 3.470 123.650 120.570 -0.651 0.000 2.742 112 I HA -0.041 4.127 4.170 -0.003 0.000 0.287 112 I C 1.244 177.073 176.117 -0.480 0.000 1.186 112 I CA 0.644 61.655 61.300 -0.481 0.000 1.417 112 I CB -0.187 37.596 38.000 -0.363 0.000 1.377 112 I HN 0.366 nan 8.210 nan 0.000 0.556 113 T N 4.282 118.698 114.554 -0.230 0.000 2.747 113 T HA 0.367 4.715 4.350 -0.003 0.000 0.301 113 T C -0.168 174.471 174.700 -0.102 0.000 0.952 113 T CA -0.748 61.195 62.100 -0.262 0.000 0.983 113 T CB -0.112 68.686 68.868 -0.117 0.000 0.930 113 T HN 0.115 nan 8.240 nan 0.000 0.494 114 F N 4.716 124.651 119.950 -0.024 0.000 2.571 114 F HA 0.353 4.878 4.527 -0.003 0.000 0.384 114 F C 1.379 177.173 175.800 -0.010 0.000 1.058 114 F CA -0.789 57.203 58.000 -0.013 0.000 1.200 114 F CB -0.013 38.985 39.000 -0.003 0.000 1.077 114 F HN 0.695 nan 8.300 nan 0.000 0.558 115 R N 2.989 123.596 120.500 0.178 0.000 3.407 115 R HA 0.643 4.982 4.340 -0.003 0.000 0.249 115 R C -0.730 175.602 176.300 0.053 0.000 1.359 115 R CA -0.970 55.183 56.100 0.087 0.000 1.012 115 R CB 0.358 30.689 30.300 0.052 0.000 1.511 115 R HN 0.447 nan 8.270 nan 0.000 0.474 116 M N 1.517 121.129 119.600 0.020 0.000 2.240 116 M HA 0.180 4.659 4.480 -0.003 0.000 0.333 116 M C -0.514 175.771 176.300 -0.025 0.000 1.110 116 M CA 1.035 56.328 55.300 -0.012 0.000 1.173 116 M CB -0.316 32.275 32.600 -0.015 0.000 1.458 116 M HN 0.715 nan 8.290 nan 0.000 0.458 117 N N 0.301 118.958 118.700 -0.072 0.000 2.708 117 N HA -0.142 4.596 4.740 -0.003 0.000 0.251 117 N C -1.548 173.919 175.510 -0.071 0.000 1.123 117 N CA 1.067 54.058 53.050 -0.099 0.000 0.739 117 N CB -1.211 37.238 38.487 -0.062 0.000 1.113 117 N HN 0.395 nan 8.380 nan 0.000 0.561 118 V N -1.107 118.783 119.914 -0.040 0.000 2.707 118 V HA 0.775 4.894 4.120 -0.003 0.000 0.271 118 V C -0.441 175.673 176.094 0.033 0.000 1.013 118 V CA -0.245 62.079 62.300 0.039 0.000 0.908 118 V CB 1.383 33.288 31.823 0.136 0.000 1.051 118 V HN 0.293 nan 8.190 nan 0.000 0.476 119 A N 6.400 129.139 122.820 -0.135 0.000 2.594 119 A HA 1.097 5.416 4.320 -0.003 0.000 0.291 119 A C -3.258 174.150 177.584 -0.293 0.000 1.105 119 A CA -1.501 50.275 52.037 -0.435 0.000 0.694 119 A CB 2.836 21.687 19.000 -0.249 0.000 1.291 119 A HN 0.435 nan 8.150 nan 0.000 0.410 120 P HA 0.600 nan 4.420 nan 0.000 0.285 120 P C -0.602 176.748 177.300 0.083 0.000 1.280 120 P CA -0.275 62.778 63.100 -0.078 0.000 0.862 120 P CB 1.940 33.561 31.700 -0.131 0.000 1.153 121 A N 0.938 123.804 122.820 0.078 0.000 2.303 121 A HA 0.474 4.792 4.320 -0.003 0.000 0.317 121 A C 0.184 177.712 177.584 -0.094 0.000 1.149 121 A CA -0.441 51.499 52.037 -0.161 0.000 0.822 121 A CB -0.055 18.726 19.000 -0.365 0.000 1.131 121 A HN 0.620 nan 8.150 nan 0.000 0.493 122 C N 1.399 120.599 119.300 -0.167 0.000 2.652 122 C HA 0.474 4.933 4.460 -0.003 0.000 0.412 122 C C 0.566 175.658 174.990 0.170 0.000 1.294 122 C CA -0.117 58.897 59.018 -0.006 0.000 2.127 122 C CB -0.355 27.331 27.740 -0.090 0.000 2.691 122 C HN 0.762 nan 8.230 nan 0.000 0.615 123 L N 1.931 123.281 121.223 0.211 0.000 2.331 123 L HA 0.532 4.871 4.340 -0.003 0.000 0.268 123 L C 0.258 177.277 176.870 0.249 0.000 1.015 123 L CA 0.172 55.145 54.840 0.221 0.000 0.807 123 L CB 0.825 42.981 42.059 0.163 0.000 1.293 123 L HN 0.679 nan 8.230 nan 0.000 0.451 124 E N 1.097 121.342 120.200 0.074 0.000 2.212 124 E HA 0.240 4.588 4.350 -0.003 0.000 0.270 124 E C 0.308 176.969 176.600 0.103 0.000 0.956 124 E CA -0.513 55.925 56.400 0.064 0.000 0.825 124 E CB 1.684 31.392 29.700 0.013 0.000 1.167 124 E HN 0.541 nan 8.360 nan 0.000 0.400 125 R N 2.621 123.158 120.500 0.061 0.000 2.070 125 R HA -0.153 4.185 4.340 -0.003 0.000 0.232 125 R C 1.062 177.359 176.300 -0.005 0.000 1.138 125 R CA 2.066 58.181 56.100 0.024 0.000 0.936 125 R CB -0.132 30.174 30.300 0.010 0.000 0.839 125 R HN 0.550 nan 8.270 nan 0.000 0.429 126 D N -0.303 120.101 120.400 0.007 0.000 2.092 126 D HA -0.224 4.415 4.640 -0.003 0.000 0.193 126 D C 1.477 177.763 176.300 -0.024 0.000 0.994 126 D CA 1.303 55.292 54.000 -0.019 0.000 0.828 126 D CB -0.614 40.185 40.800 -0.001 0.000 0.963 126 D HN 0.406 nan 8.370 nan 0.000 0.450 127 W N 1.879 123.085 121.300 -0.157 0.000 2.350 127 W HA -0.158 4.500 4.660 -0.003 0.000 0.289 127 W C 2.273 178.631 176.519 -0.269 0.000 1.215 127 W CA 2.308 59.527 57.345 -0.210 0.000 1.236 127 W CB -0.177 29.151 29.460 -0.221 0.000 1.130 127 W HN -0.024 nan 8.180 nan 0.000 0.541 128 A N 0.420 123.157 122.820 -0.137 0.000 1.840 128 A HA -0.196 4.122 4.320 -0.003 0.000 0.214 128 A C 1.843 179.190 177.584 -0.394 0.000 1.198 128 A CA 1.786 53.629 52.037 -0.324 0.000 0.608 128 A CB -0.945 18.006 19.000 -0.081 0.000 0.839 128 A HN 0.439 nan 8.150 nan 0.000 0.443 129 E N -0.151 119.880 120.200 -0.282 0.000 2.153 129 E HA -0.126 4.223 4.350 -0.003 0.000 0.194 129 E C 1.569 177.958 176.600 -0.350 0.000 0.988 129 E CA 1.100 57.315 56.400 -0.309 0.000 0.811 129 E CB -0.232 29.330 29.700 -0.230 0.000 0.746 129 E HN 0.443 nan 8.360 nan 0.000 0.466 130 S N 0.086 115.577 115.700 -0.348 0.000 2.881 130 S HA -0.018 4.450 4.470 -0.003 0.000 0.228 130 S C 0.992 175.317 174.600 -0.458 0.000 0.965 130 S CA 0.094 58.084 58.200 -0.350 0.000 0.998 130 S CB -0.633 62.392 63.200 -0.291 0.000 0.795 130 S HN 0.259 nan 8.310 nan 0.000 0.518 131 M N -0.527 118.808 119.600 -0.442 0.000 2.757 131 M HA -0.267 4.211 4.480 -0.003 0.000 0.145 131 M C 1.188 177.020 176.300 -0.780 0.000 0.694 131 M CA 1.675 56.462 55.300 -0.855 0.000 0.517 131 M CB -2.478 29.590 32.600 -0.887 0.000 1.912 131 M HN 0.611 nan 8.290 nan 0.000 0.355 132 T N -3.960 110.347 114.554 -0.413 0.000 3.054 132 T HA 0.267 4.615 4.350 -0.003 0.000 0.255 132 T C 0.369 174.995 174.700 -0.123 0.000 1.035 132 T CA -0.060 61.874 62.100 -0.277 0.000 0.941 132 T CB 0.397 69.111 68.868 -0.256 0.000 1.026 132 T HN 0.377 nan 8.240 nan 0.000 0.533 133 Q N 1.235 121.013 119.800 -0.038 0.000 2.492 133 Q HA 0.272 4.611 4.340 -0.003 0.000 0.238 133 Q C 1.369 177.461 176.000 0.154 0.000 1.045 133 Q CA -0.164 55.675 55.803 0.060 0.000 0.934 133 Q CB 0.796 29.596 28.738 0.104 0.000 1.276 133 Q HN -0.074 nan 8.270 nan 0.000 0.521 134 K N 0.038 120.490 120.400 0.086 0.000 1.991 134 K HA 0.014 4.333 4.320 -0.003 0.000 0.207 134 K C 0.886 177.509 176.600 0.038 0.000 1.045 134 K CA 1.628 57.958 56.287 0.071 0.000 0.937 134 K CB -0.661 31.858 32.500 0.031 0.000 0.720 134 K HN 0.891 nan 8.250 nan 0.000 0.438 135 T N -2.238 112.292 114.554 -0.039 0.000 2.870 135 T HA 0.722 5.070 4.350 -0.003 0.000 0.277 135 T C 0.344 174.856 174.700 -0.313 0.000 1.000 135 T CA -0.647 61.359 62.100 -0.158 0.000 0.982 135 T CB 2.017 70.834 68.868 -0.085 0.000 1.249 135 T HN 0.228 nan 8.240 nan 0.000 0.589 136 G N -0.569 108.020 108.800 -0.352 0.000 2.660 136 G HA2 0.587 4.545 3.960 -0.003 0.000 0.290 136 G HA3 0.587 4.545 3.960 -0.003 0.000 0.290 136 G C -1.813 172.855 174.900 -0.385 0.000 1.432 136 G CA -0.904 43.935 45.100 -0.435 0.000 0.807 136 G HN 0.727 nan 8.290 nan 0.000 0.485 137 I N 0.690 120.978 120.570 -0.469 0.000 2.465 137 I HA 0.602 4.770 4.170 -0.003 0.000 0.291 137 I C -0.348 175.557 176.117 -0.353 0.000 1.014 137 I CA -1.122 60.006 61.300 -0.287 0.000 1.093 137 I CB 1.014 38.959 38.000 -0.091 0.000 1.267 137 I HN 0.347 nan 8.210 nan 0.000 0.431 138 V N 5.803 125.617 119.914 -0.166 0.000 2.769 138 V HA 0.877 4.995 4.120 -0.003 0.000 0.312 138 V C -0.388 175.715 176.094 0.015 0.000 1.061 138 V CA -0.091 62.195 62.300 -0.024 0.000 0.931 138 V CB 2.141 34.048 31.823 0.141 0.000 1.010 138 V HN 1.023 nan 8.190 nan 0.000 0.433 139 S N 3.649 119.375 115.700 0.043 0.000 2.570 139 S HA 1.014 5.482 4.470 -0.003 0.000 0.270 139 S C -0.458 174.127 174.600 -0.024 0.000 1.149 139 S CA -0.050 58.140 58.200 -0.016 0.000 0.837 139 S CB 1.620 64.795 63.200 -0.043 0.000 1.124 139 S HN 2.006 nan 8.310 nan 0.000 0.465 140 G N -0.037 108.684 108.800 -0.131 0.000 2.341 140 G HA2 0.505 4.463 3.960 -0.003 0.000 0.299 140 G HA3 0.505 4.463 3.960 -0.003 0.000 0.299 140 G C -1.411 173.289 174.900 -0.335 0.000 1.274 140 G CA -0.660 44.360 45.100 -0.132 0.000 0.853 140 G HN 0.603 nan 8.290 nan 0.000 0.493 141 F N 1.508 121.471 119.950 0.021 0.000 2.683 141 F HA 0.413 4.938 4.527 -0.003 0.000 0.306 141 F C 1.737 177.556 175.800 0.031 0.000 1.102 141 F CA -0.010 58.002 58.000 0.020 0.000 1.244 141 F CB 0.925 39.932 39.000 0.012 0.000 1.029 141 F HN 0.633 nan 8.300 nan 0.000 0.545 142 G N 0.469 109.352 108.800 0.139 0.000 2.664 142 G HA2 0.174 4.132 3.960 -0.003 0.000 0.242 142 G HA3 0.174 4.132 3.960 -0.003 0.000 0.242 142 G C 0.012 174.970 174.900 0.097 0.000 1.225 142 G CA -0.526 44.643 45.100 0.114 0.000 0.849 142 G HN 0.063 nan 8.290 nan 0.000 0.581 143 R N -0.809 119.746 120.500 0.092 0.000 2.587 143 R HA 0.062 4.400 4.340 -0.003 0.000 0.268 143 R C 1.728 178.079 176.300 0.084 0.000 0.978 143 R CA 1.137 57.289 56.100 0.087 0.000 1.097 143 R CB 0.203 30.549 30.300 0.077 0.000 0.917 143 R HN 0.666 nan 8.270 nan 0.000 0.414 144 T N -1.128 113.485 114.554 0.098 0.000 3.186 144 T HA 0.264 4.612 4.350 -0.003 0.000 0.257 144 T C -0.081 174.734 174.700 0.193 0.000 1.029 144 T CA -0.224 61.940 62.100 0.107 0.000 0.916 144 T CB -0.304 68.612 68.868 0.080 0.000 1.041 144 T HN 0.702 nan 8.240 nan 0.000 0.562 148 K N 2.073 122.473 120.400 -0.001 0.000 2.444 148 K HA 0.272 4.590 4.320 -0.003 0.000 0.193 148 K C 1.072 177.715 176.600 0.071 0.000 1.024 148 K CA 0.565 56.876 56.287 0.040 0.000 1.077 148 K CB 0.647 33.174 32.500 0.044 0.000 0.833 148 K HN 0.187 nan 8.250 nan 0.000 0.517 149 G N 2.004 110.863 108.800 0.099 0.000 2.621 149 G HA2 0.097 4.055 3.960 -0.003 0.000 0.271 149 G HA3 0.097 4.055 3.960 -0.003 0.000 0.271 149 G C -0.340 174.607 174.900 0.079 0.000 1.236 149 G CA -0.690 44.470 45.100 0.100 0.000 0.958 149 G HN 0.237 nan 8.290 nan 0.000 0.512 150 R N -0.481 120.062 120.500 0.071 0.000 2.560 150 R HA 0.356 4.695 4.340 -0.003 0.000 0.270 150 R C 0.270 176.615 176.300 0.076 0.000 1.074 150 R CA -0.563 55.576 56.100 0.066 0.000 1.140 150 R CB 0.710 31.043 30.300 0.055 0.000 1.073 150 R HN 0.512 nan 8.270 nan 0.000 0.527 151 Q N 0.952 120.801 119.800 0.081 0.000 2.793 151 Q HA 0.014 4.352 4.340 -0.003 0.000 0.220 151 Q C -0.469 175.594 176.000 0.106 0.000 1.123 151 Q CA 0.275 56.137 55.803 0.099 0.000 1.073 151 Q CB 0.743 29.543 28.738 0.104 0.000 1.315 151 Q HN 0.658 nan 8.270 nan 0.000 0.619 152 S N -1.026 114.760 115.700 0.142 0.000 2.654 152 S HA 0.286 4.755 4.470 -0.003 0.000 0.283 152 S C 0.351 175.075 174.600 0.206 0.000 1.180 152 S CA -0.417 57.875 58.200 0.153 0.000 1.021 152 S CB 1.369 64.652 63.200 0.138 0.000 1.018 152 S HN 0.718 nan 8.310 nan 0.000 0.532 153 T N 2.814 117.469 114.554 0.168 0.000 2.953 153 T HA 0.212 4.560 4.350 -0.003 0.000 0.247 153 T C 0.504 175.363 174.700 0.265 0.000 1.029 153 T CA 0.488 62.685 62.100 0.161 0.000 1.144 153 T CB 0.020 68.942 68.868 0.090 0.000 0.870 153 T HN 0.394 nan 8.240 nan 0.000 0.446 154 R N 1.212 121.833 120.500 0.202 0.000 2.543 154 R HA 0.501 4.839 4.340 -0.003 0.000 0.268 154 R C -0.411 175.914 176.300 0.040 0.000 1.067 154 R CA -0.960 55.244 56.100 0.174 0.000 1.142 154 R CB 0.075 30.408 30.300 0.055 0.000 1.110 154 R HN 0.190 nan 8.270 nan 0.000 0.549 155 L N 1.522 122.633 121.223 -0.187 0.000 2.350 155 L HA 0.362 4.701 4.340 -0.003 0.000 0.275 155 L C -0.146 176.485 176.870 -0.399 0.000 1.099 155 L CA 0.266 54.608 54.840 -0.830 0.000 0.808 155 L CB 0.515 42.125 42.059 -0.749 0.000 1.149 155 L HN 0.622 nan 8.230 nan 0.000 0.442 156 K N 4.149 124.321 120.400 -0.380 0.000 2.509 156 K HA 0.747 5.065 4.320 -0.003 0.000 0.266 156 K C -1.570 174.940 176.600 -0.151 0.000 0.987 156 K CA -0.957 55.212 56.287 -0.197 0.000 0.868 156 K CB 1.979 34.405 32.500 -0.123 0.000 1.421 156 K HN 0.697 nan 8.250 nan 0.000 0.444 157 M N 0.710 120.253 119.600 -0.095 0.000 2.530 157 M HA 0.575 5.053 4.480 -0.003 0.000 0.307 157 M C -1.364 174.916 176.300 -0.033 0.000 1.161 157 M CA -1.002 54.262 55.300 -0.061 0.000 0.903 157 M CB 2.317 34.881 32.600 -0.060 0.000 1.711 157 M HN 0.600 nan 8.290 nan 0.000 0.451 158 L N 1.801 123.013 121.223 -0.019 0.000 2.406 158 L HA 0.491 4.829 4.340 -0.003 0.000 0.272 158 L C -0.923 175.936 176.870 -0.019 0.000 0.980 158 L CA -0.307 54.531 54.840 -0.005 0.000 0.831 158 L CB 2.113 44.184 42.059 0.020 0.000 1.253 158 L HN 0.970 nan 8.230 nan 0.000 0.406 159 E N 4.336 124.525 120.200 -0.017 0.000 2.104 159 E HA 0.238 4.586 4.350 -0.003 0.000 0.278 159 E C -0.881 175.702 176.600 -0.029 0.000 1.127 159 E CA -0.409 55.970 56.400 -0.035 0.000 0.897 159 E CB 0.783 30.474 29.700 -0.015 0.000 1.043 159 E HN 0.428 nan 8.360 nan 0.000 0.410 160 V N 3.571 123.451 119.914 -0.056 0.000 2.334 160 V HA 0.530 4.648 4.120 -0.003 0.000 0.281 160 V C -2.283 173.774 176.094 -0.061 0.000 1.016 160 V CA -2.484 59.808 62.300 -0.013 0.000 0.832 160 V CB 0.974 32.830 31.823 0.054 0.000 0.999 160 V HN 0.524 nan 8.190 nan 0.000 0.439 161 P HA 0.113 nan 4.420 nan 0.000 0.269 161 P C -0.851 176.451 177.300 0.003 0.000 1.209 161 P CA 0.185 63.264 63.100 -0.034 0.000 0.776 161 P CB 0.510 32.221 31.700 0.018 0.000 0.876 162 Y N 0.740 121.051 120.300 0.018 0.000 2.397 162 Y HA 0.137 4.685 4.550 -0.003 0.000 0.335 162 Y C 1.027 176.887 175.900 -0.066 0.000 1.213 162 Y CA 0.212 58.307 58.100 -0.008 0.000 1.391 162 Y CB 0.394 38.803 38.460 -0.086 0.000 1.293 162 Y HN 0.081 nan 8.280 nan 0.000 0.557 163 V N 2.428 122.387 119.914 0.074 0.000 2.769 163 V HA 0.144 4.263 4.120 -0.003 0.000 0.312 163 V C -0.462 175.561 176.094 -0.117 0.000 1.058 163 V CA -1.352 60.858 62.300 -0.150 0.000 0.952 163 V CB 1.879 33.386 31.823 -0.527 0.000 1.019 163 V HN 0.708 nan 8.190 nan 0.000 0.445 164 D N 1.892 122.218 120.400 -0.124 0.000 2.401 164 D HA 0.043 4.682 4.640 -0.003 0.000 0.254 164 D C 1.312 177.562 176.300 -0.083 0.000 1.192 164 D CA 0.169 54.117 54.000 -0.087 0.000 0.885 164 D CB 0.616 41.382 40.800 -0.057 0.000 1.147 164 D HN 0.506 nan 8.370 nan 0.000 0.478 165 R N 3.370 123.829 120.500 -0.068 0.000 2.154 165 R HA -0.226 4.113 4.340 -0.003 0.000 0.248 165 R C 1.225 177.515 176.300 -0.017 0.000 1.155 165 R CA 1.415 57.492 56.100 -0.039 0.000 0.979 165 R CB -0.007 30.267 30.300 -0.044 0.000 0.869 165 R HN 0.556 nan 8.270 nan 0.000 0.452 166 N N -0.178 118.511 118.700 -0.018 0.000 2.062 166 N HA -0.104 4.634 4.740 -0.003 0.000 0.191 166 N C 1.763 177.287 175.510 0.022 0.000 1.042 166 N CA 1.751 54.802 53.050 0.001 0.000 0.845 166 N CB -0.446 38.039 38.487 -0.003 0.000 1.024 166 N HN 0.120 nan 8.380 nan 0.000 0.424 167 S N 1.125 116.838 115.700 0.021 0.000 2.368 167 S HA -0.232 4.236 4.470 -0.003 0.000 0.226 167 S C 2.314 176.985 174.600 0.119 0.000 1.044 167 S CA 1.345 59.589 58.200 0.074 0.000 1.062 167 S CB -0.935 62.306 63.200 0.068 0.000 0.931 167 S HN 0.540 nan 8.310 nan 0.000 0.440 168 c N 2.367 120.990 118.600 0.039 0.000 2.349 168 c HA -0.231 4.337 4.570 -0.003 0.000 0.274 168 c C 2.516 176.674 174.090 0.114 0.000 1.178 168 c CA 1.696 58.064 56.329 0.065 0.000 1.769 168 c CB -1.308 41.191 42.510 -0.017 0.000 2.047 168 c HN 0.598 nan 8.230 nan 0.000 0.448 169 K N -0.242 120.204 120.400 0.076 0.000 2.147 169 K HA -0.098 4.221 4.320 -0.003 0.000 0.205 169 K C 1.877 178.520 176.600 0.072 0.000 1.049 169 K CA 1.344 57.678 56.287 0.078 0.000 0.936 169 K CB -0.233 32.299 32.500 0.054 0.000 0.722 169 K HN 0.553 nan 8.250 nan 0.000 0.446 170 L N 0.627 121.892 121.223 0.070 0.000 2.034 170 L HA -0.166 4.172 4.340 -0.003 0.000 0.203 170 L C 2.539 179.444 176.870 0.059 0.000 1.074 170 L CA 1.417 56.290 54.840 0.055 0.000 0.748 170 L CB -0.464 41.627 42.059 0.053 0.000 0.905 170 L HN 0.199 nan 8.230 nan 0.000 0.439 171 S N -1.512 114.248 115.700 0.100 0.000 2.419 171 S HA -0.135 4.333 4.470 -0.003 0.000 0.235 171 S C 1.394 176.025 174.600 0.052 0.000 1.019 171 S CA 0.832 59.077 58.200 0.075 0.000 0.982 171 S CB -0.558 62.730 63.200 0.146 0.000 0.789 171 S HN 0.356 nan 8.310 nan 0.000 0.490 172 S N 0.049 115.804 115.700 0.091 0.000 2.626 172 S HA 0.414 4.883 4.470 -0.003 0.000 0.257 172 S C 0.681 175.291 174.600 0.017 0.000 1.288 172 S CA -0.173 58.088 58.200 0.102 0.000 0.980 172 S CB 0.877 64.189 63.200 0.187 0.000 0.975 172 S HN 0.386 nan 8.310 nan 0.000 0.577 173 S N 0.028 115.708 115.700 -0.034 0.000 2.817 173 S HA 0.404 4.873 4.470 -0.003 0.000 0.262 173 S C -1.216 173.036 174.600 -0.580 0.000 1.051 173 S CA -0.312 57.693 58.200 -0.326 0.000 1.185 173 S CB 0.104 63.005 63.200 -0.498 0.000 1.152 173 S HN 0.536 nan 8.310 nan 0.000 0.653 174 F N 1.335 121.344 119.950 0.098 0.000 2.578 174 F HA 0.498 5.021 4.527 -0.005 0.000 0.311 174 F C -0.228 175.626 175.800 0.089 0.000 1.094 174 F CA -1.497 56.522 58.000 0.031 0.000 0.923 174 F CB 0.734 39.662 39.000 -0.121 0.000 1.230 174 F HN -0.120 nan 8.300 nan 0.000 0.450 175 I N 4.799 125.505 120.570 0.227 0.000 2.872 175 I HA -0.094 4.075 4.170 -0.003 0.000 0.287 175 I C 0.226 176.465 176.117 0.202 0.000 1.197 175 I CA 0.391 61.786 61.300 0.159 0.000 1.390 175 I CB -0.477 37.581 38.000 0.097 0.000 1.400 175 I HN 0.272 nan 8.210 nan 0.000 0.544 176 I N 7.440 128.136 120.570 0.210 0.000 2.243 176 I HA 0.016 4.185 4.170 -0.003 0.000 0.297 176 I C 1.496 177.694 176.117 0.135 0.000 1.161 176 I CA -0.111 61.326 61.300 0.228 0.000 1.298 176 I CB -0.973 37.136 38.000 0.183 0.000 1.475 176 I HN 0.580 nan 8.210 nan 0.000 0.561 177 T N 2.882 117.507 114.554 0.118 0.000 2.560 177 T HA -0.067 4.281 4.350 -0.003 0.000 0.354 177 T C 1.170 175.878 174.700 0.013 0.000 1.051 177 T CA 0.083 62.212 62.100 0.047 0.000 1.032 177 T CB 0.374 69.250 68.868 0.012 0.000 1.057 177 T HN 0.673 nan 8.240 nan 0.000 0.529 178 Q N -0.032 119.741 119.800 -0.045 0.000 2.403 178 Q HA 0.118 4.456 4.340 -0.003 0.000 0.203 178 Q C 0.777 176.684 176.000 -0.155 0.000 0.932 178 Q CA 0.156 55.910 55.803 -0.082 0.000 0.945 178 Q CB -0.088 28.595 28.738 -0.093 0.000 1.045 178 Q HN 0.541 nan 8.270 nan 0.000 0.511 179 N N 1.201 119.790 118.700 -0.185 0.000 2.235 179 N HA 0.199 4.937 4.740 -0.003 0.000 0.209 179 N C -0.089 175.407 175.510 -0.023 0.000 1.122 179 N CA 0.291 53.182 53.050 -0.266 0.000 0.845 179 N CB 0.543 38.781 38.487 -0.416 0.000 1.004 179 N HN 0.502 nan 8.380 nan 0.000 0.499 180 M N -1.054 118.572 119.600 0.042 0.000 2.569 180 M HA 0.618 5.096 4.480 -0.003 0.000 0.279 180 M C -1.550 174.845 176.300 0.158 0.000 1.253 180 M CA -1.131 54.229 55.300 0.101 0.000 0.867 180 M CB 2.526 35.222 32.600 0.159 0.000 1.727 180 M HN -0.137 nan 8.290 nan 0.000 0.467 181 F N -0.855 119.097 119.950 0.003 0.000 2.626 181 F HA 0.890 5.415 4.527 -0.002 0.000 0.311 181 F C -1.702 174.097 175.800 -0.001 0.000 1.088 181 F CA -1.091 56.895 58.000 -0.023 0.000 0.949 181 F CB 1.008 39.974 39.000 -0.056 0.000 1.322 181 F HN 0.770 nan 8.300 nan 0.000 0.461 182 c N 2.180 120.904 118.600 0.207 0.000 2.364 182 c HA 0.982 5.551 4.570 -0.003 0.000 0.356 182 c C 0.120 174.370 174.090 0.266 0.000 1.201 182 c CA 0.215 56.586 56.329 0.069 0.000 2.227 182 c CB 0.537 42.998 42.510 -0.083 0.000 2.387 182 c HN 1.124 nan 8.230 nan 0.000 0.546 183 A N 1.527 124.477 122.820 0.216 0.000 2.577 183 A HA 0.879 5.197 4.320 -0.003 0.000 0.297 183 A C -0.251 177.481 177.584 0.247 0.000 1.060 183 A CA 0.408 52.599 52.037 0.257 0.000 0.697 183 A CB 0.888 20.067 19.000 0.298 0.000 1.281 183 A HN 2.156 nan 8.150 nan 0.000 0.402 184 G N 0.094 109.001 108.800 0.179 0.000 2.233 184 G HA2 0.421 4.379 3.960 -0.003 0.000 0.162 184 G HA3 0.421 4.379 3.960 -0.003 0.000 0.162 184 G C 1.179 176.221 174.900 0.238 0.000 1.327 184 G CA 1.009 46.241 45.100 0.221 0.000 1.187 184 G HN 2.320 nan 8.290 nan 0.000 0.479 185 T N -0.296 114.251 114.554 -0.013 0.000 2.840 185 T HA -0.340 4.009 4.350 -0.003 0.000 0.249 185 T C 1.305 176.004 174.700 -0.002 0.000 1.078 185 T CA 2.458 64.549 62.100 -0.016 0.000 1.148 185 T CB -1.091 67.775 68.868 -0.002 0.000 0.824 185 T HN 0.811 nan 8.240 nan 0.000 0.490 186 K N 1.637 122.047 120.400 0.018 0.000 2.606 186 K HA -0.042 4.276 4.320 -0.003 0.000 0.279 186 K C 0.495 177.109 176.600 0.023 0.000 0.961 186 K CA 0.454 56.756 56.287 0.025 0.000 1.002 186 K CB 0.118 32.639 32.500 0.036 0.000 0.871 186 K HN 0.436 nan 8.250 nan 0.000 0.508 187 Q N 3.146 122.965 119.800 0.031 0.000 3.091 187 Q HA 0.109 4.447 4.340 -0.003 0.000 0.301 187 Q C -0.986 175.043 176.000 0.047 0.000 1.337 187 Q CA 0.324 56.151 55.803 0.040 0.000 1.083 187 Q CB 0.340 29.116 28.738 0.064 0.000 1.477 187 Q HN 0.450 nan 8.270 nan 0.000 0.537 188 E N 1.377 121.602 120.200 0.042 0.000 2.317 188 E HA 0.332 4.680 4.350 -0.003 0.000 0.270 188 E C -1.543 175.090 176.600 0.054 0.000 0.899 188 E CA -0.405 56.023 56.400 0.047 0.000 0.814 188 E CB 1.519 31.246 29.700 0.044 0.000 1.296 188 E HN 0.158 nan 8.360 nan 0.000 0.404 189 D N 1.586 122.017 120.400 0.051 0.000 2.625 189 D HA 0.211 4.850 4.640 -0.003 0.000 0.203 189 D C -1.032 175.294 176.300 0.043 0.000 1.230 189 D CA -0.312 53.722 54.000 0.057 0.000 0.784 189 D CB 1.186 42.007 40.800 0.035 0.000 1.936 189 D HN 0.498 nan 8.370 nan 0.000 0.522 190 A N 2.059 124.917 122.820 0.063 0.000 2.616 190 A HA 0.319 4.637 4.320 -0.003 0.000 0.234 190 A C 0.783 178.376 177.584 0.016 0.000 1.024 190 A CA 0.466 52.532 52.037 0.049 0.000 0.758 190 A CB -0.224 18.814 19.000 0.065 0.000 0.939 190 A HN 0.750 nan 8.150 nan 0.000 0.510 191 c N 1.313 119.932 118.600 0.031 0.000 3.018 191 c HA 0.625 5.193 4.570 -0.003 0.000 0.393 191 c C 0.405 174.525 174.090 0.051 0.000 2.195 191 c CA -0.453 55.894 56.329 0.029 0.000 1.696 191 c CB 0.998 43.528 42.510 0.033 0.000 2.455 191 c HN 0.993 nan 8.230 nan 0.000 0.478 192 Q N 0.824 120.660 119.800 0.060 0.000 2.315 192 Q HA 0.414 4.752 4.340 -0.003 0.000 0.289 192 Q C 0.728 176.786 176.000 0.097 0.000 1.044 192 Q CA 0.732 56.586 55.803 0.085 0.000 0.920 192 Q CB 0.074 28.862 28.738 0.083 0.000 1.214 192 Q HN 1.432 nan 8.270 nan 0.000 0.392 193 G N 2.336 111.204 108.800 0.112 0.000 2.213 193 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.226 193 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.226 193 G C 0.281 175.242 174.900 0.102 0.000 0.992 193 G CA 0.163 45.331 45.100 0.114 0.000 0.632 193 G HN 0.671 nan 8.290 nan 0.000 0.511 194 D N 1.127 121.585 120.400 0.097 0.000 2.354 194 D HA 0.227 4.865 4.640 -0.003 0.000 0.209 194 D C 1.543 177.904 176.300 0.101 0.000 1.015 194 D CA 0.758 54.813 54.000 0.092 0.000 0.867 194 D CB 0.111 40.960 40.800 0.081 0.000 0.933 194 D HN 0.405 nan 8.370 nan 0.000 0.520 195 S N -0.456 115.315 115.700 0.117 0.000 2.537 195 S HA 0.201 4.669 4.470 -0.003 0.000 0.280 195 S C 1.733 176.399 174.600 0.109 0.000 1.335 195 S CA 0.812 59.112 58.200 0.168 0.000 1.025 195 S CB 0.519 63.850 63.200 0.219 0.000 0.836 195 S HN 0.457 nan 8.310 nan 0.000 0.523 196 G N 1.213 110.099 108.800 0.143 0.000 2.343 196 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.264 196 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.264 196 G C 0.602 175.577 174.900 0.125 0.000 0.989 196 G CA 0.591 45.754 45.100 0.105 0.000 0.627 196 G HN 1.244 nan 8.290 nan 0.000 0.549 197 G N 1.048 109.926 108.800 0.131 0.000 2.794 197 G HA2 0.403 4.361 3.960 -0.003 0.000 0.249 197 G HA3 0.403 4.361 3.960 -0.003 0.000 0.249 197 G C -1.604 173.411 174.900 0.191 0.000 1.236 197 G CA 0.284 45.473 45.100 0.149 0.000 0.880 197 G HN 0.497 nan 8.290 nan 0.000 0.586 198 P HA 0.182 nan 4.420 nan 0.000 0.288 198 P C -1.119 176.293 177.300 0.187 0.000 1.267 198 P CA -0.253 62.967 63.100 0.199 0.000 0.815 198 P CB 1.556 33.393 31.700 0.228 0.000 0.989 199 H N 2.994 122.115 119.070 0.084 0.000 2.800 199 H HA 0.442 4.996 4.556 -0.003 0.000 0.322 199 H C -1.303 174.032 175.328 0.011 0.000 0.979 199 H CA -0.637 55.408 56.048 -0.006 0.000 1.277 199 H CB 1.435 31.137 29.762 -0.101 0.000 1.484 199 H HN 0.232 nan 8.280 nan 0.000 0.512 200 V N 2.640 122.417 119.914 -0.229 0.000 2.823 200 V HA 0.637 4.756 4.120 -0.003 0.000 0.312 200 V C -0.169 175.889 176.094 -0.060 0.000 1.072 200 V CA -0.739 61.509 62.300 -0.088 0.000 0.937 200 V CB 1.788 33.446 31.823 -0.275 0.000 1.013 200 V HN 0.689 nan 8.190 nan 0.000 0.430 201 T N 3.426 118.056 114.554 0.126 0.000 2.895 201 T HA 0.566 4.915 4.350 -0.003 0.000 0.283 201 T C -0.302 174.510 174.700 0.186 0.000 1.014 201 T CA -0.490 61.694 62.100 0.139 0.000 1.037 201 T CB 1.392 70.379 68.868 0.199 0.000 1.006 201 T HN 0.916 nan 8.240 nan 0.000 0.468 202 R N 2.090 122.634 120.500 0.073 0.000 2.338 202 R HA 0.541 4.879 4.340 -0.003 0.000 0.317 202 R C -1.791 174.541 176.300 0.055 0.000 0.968 202 R CA -0.606 55.380 56.100 -0.190 0.000 0.849 202 R CB 0.510 30.593 30.300 -0.361 0.000 1.128 202 R HN 0.587 nan 8.270 nan 0.000 0.448 203 F N 5.090 125.013 119.950 -0.045 0.000 2.659 203 F HA 0.293 4.818 4.527 -0.003 0.000 0.342 203 F C -0.682 175.168 175.800 0.083 0.000 1.168 203 F CA -0.677 57.376 58.000 0.088 0.000 1.003 203 F CB 0.879 40.032 39.000 0.255 0.000 1.267 203 F HN 0.741 nan 8.300 nan 0.000 0.463 204 K N 5.621 125.687 120.400 -0.557 0.000 3.239 204 K HA -0.217 4.102 4.320 -0.003 0.000 0.270 204 K C -0.254 176.194 176.600 -0.254 0.000 1.049 204 K CA 1.054 57.051 56.287 -0.484 0.000 0.769 204 K CB -1.001 31.087 32.500 -0.686 0.000 1.305 204 K HN 0.927 nan 8.250 nan 0.000 0.469 205 D N -2.135 118.120 120.400 -0.242 0.000 3.077 205 D HA -0.148 4.491 4.640 -0.003 0.000 0.217 205 D C -0.399 175.783 176.300 -0.196 0.000 1.162 205 D CA 1.995 55.882 54.000 -0.188 0.000 0.943 205 D CB -0.875 39.873 40.800 -0.086 0.000 1.122 205 D HN 0.446 nan 8.370 nan 0.000 0.413 206 T N 0.362 114.744 114.554 -0.287 0.000 2.841 206 T HA 0.476 4.824 4.350 -0.003 0.000 0.285 206 T C -0.285 174.051 174.700 -0.607 0.000 0.991 206 T CA -0.541 61.377 62.100 -0.303 0.000 0.966 206 T CB 1.294 70.038 68.868 -0.207 0.000 0.962 206 T HN -0.099 nan 8.240 nan 0.000 0.438 207 Y N 1.721 121.678 120.300 -0.570 0.000 2.354 207 Y HA 0.710 5.258 4.550 -0.003 0.000 0.322 207 Y C -0.186 175.098 175.900 -1.028 0.000 1.253 207 Y CA -1.119 56.582 58.100 -0.664 0.000 1.272 207 Y CB 0.881 38.875 38.460 -0.777 0.000 1.255 207 Y HN 0.530 nan 8.280 nan 0.000 0.500 208 F N -0.634 119.314 119.950 -0.002 0.000 2.578 208 F HA 0.495 5.020 4.527 -0.003 0.000 0.311 208 F C -0.760 175.035 175.800 -0.008 0.000 1.094 208 F CA -1.450 56.558 58.000 0.014 0.000 0.923 208 F CB 1.119 40.203 39.000 0.139 0.000 1.230 208 F HN 0.021 nan 8.300 nan 0.000 0.450 209 V N 1.543 121.552 119.914 0.158 0.000 2.585 209 V HA 0.195 4.313 4.120 -0.003 0.000 0.296 209 V C 0.682 176.917 176.094 0.235 0.000 1.035 209 V CA 0.908 63.295 62.300 0.145 0.000 1.084 209 V CB 0.674 32.587 31.823 0.149 0.000 0.953 209 V HN 1.074 nan 8.190 nan 0.000 0.483 210 T N 0.064 114.794 114.554 0.293 0.000 2.993 210 T HA 0.432 4.780 4.350 -0.003 0.000 0.260 210 T C 0.512 175.436 174.700 0.373 0.000 0.939 210 T CA 0.448 62.739 62.100 0.317 0.000 0.886 210 T CB 0.671 69.749 68.868 0.350 0.000 1.209 210 T HN 1.073 nan 8.240 nan 0.000 0.518 211 G N 0.439 109.469 108.800 0.383 0.000 2.692 211 G HA2 0.671 4.630 3.960 -0.003 0.000 0.291 211 G HA3 0.671 4.630 3.960 -0.003 0.000 0.291 211 G C -1.985 173.093 174.900 0.297 0.000 1.423 211 G CA -0.898 44.371 45.100 0.282 0.000 0.843 211 G HN 0.325 nan 8.290 nan 0.000 0.486 212 I N 1.523 122.252 120.570 0.265 0.000 2.466 212 I HA 0.182 4.350 4.170 -0.003 0.000 0.279 212 I C 0.231 176.497 176.117 0.249 0.000 1.033 212 I CA -0.831 60.621 61.300 0.253 0.000 1.123 212 I CB 1.923 40.034 38.000 0.185 0.000 1.237 212 I HN 0.187 nan 8.210 nan 0.000 0.460 213 V N 5.285 125.389 119.914 0.317 0.000 2.798 213 V HA -0.183 3.935 4.120 -0.003 0.000 0.295 213 V C 1.133 177.239 176.094 0.021 0.000 1.066 213 V CA 1.058 63.407 62.300 0.083 0.000 1.244 213 V CB 0.239 32.138 31.823 0.127 0.000 0.829 213 V HN 0.938 nan 8.190 nan 0.000 0.464 214 S N 5.539 121.148 115.700 -0.151 0.000 2.783 214 S HA 0.345 4.813 4.470 -0.003 0.000 0.205 214 S C 0.086 174.749 174.600 0.105 0.000 0.910 214 S CA 0.330 58.554 58.200 0.040 0.000 0.861 214 S CB 0.451 63.726 63.200 0.125 0.000 0.830 214 S HN 0.894 nan 8.310 nan 0.000 0.630 215 W N -0.440 120.718 121.300 -0.236 0.000 2.959 215 W HA 0.663 5.326 4.660 0.005 0.000 0.358 215 W C -0.603 175.769 176.519 -0.245 0.000 1.228 215 W CA -0.716 56.475 57.345 -0.257 0.000 1.183 215 W CB 0.354 29.544 29.460 -0.449 0.000 1.467 215 W HN 0.542 nan 8.180 nan 0.000 0.578 216 G N 0.145 108.916 108.800 -0.049 0.000 2.616 216 G HA2 0.345 4.304 3.960 -0.003 0.000 0.294 216 G HA3 0.345 4.304 3.960 -0.003 0.000 0.294 216 G C -1.856 173.068 174.900 0.041 0.000 1.489 216 G CA -0.918 44.081 45.100 -0.167 0.000 0.836 216 G HN 0.403 nan 8.290 nan 0.000 0.527 217 E N 0.935 121.164 120.200 0.049 0.000 1.861 217 E HA 0.445 4.794 4.350 -0.003 0.000 0.263 217 E C 0.901 177.509 176.600 0.012 0.000 1.137 217 E CA 0.741 57.192 56.400 0.086 0.000 0.944 217 E CB 0.656 30.418 29.700 0.102 0.000 1.092 217 E HN 1.413 nan 8.360 nan 0.000 0.420 221 A N 2.039 124.835 122.820 -0.040 0.000 2.790 221 A HA -0.263 4.055 4.320 -0.003 0.000 0.277 221 A C 1.378 178.928 177.584 -0.056 0.000 1.435 221 A CA 2.127 54.145 52.037 -0.031 0.000 0.877 221 A CB -1.262 17.733 19.000 -0.009 0.000 1.007 221 A HN 0.939 nan 8.150 nan 0.000 0.613 222 R N -0.916 119.538 120.500 -0.076 0.000 0.717 222 R HA 0.190 4.529 4.340 -0.003 0.000 0.053 222 R C 2.043 178.275 176.300 -0.113 0.000 0.433 222 R CA 0.766 56.814 56.100 -0.087 0.000 2.142 222 R CB -0.762 29.488 30.300 -0.083 0.000 0.472 222 R HN 1.309 nan 8.270 nan 0.000 0.803 223 G N 1.110 109.788 108.800 -0.203 0.000 2.465 223 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.349 223 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.349 223 G C -0.063 174.618 174.900 -0.365 0.000 0.887 223 G CA 1.411 46.361 45.100 -0.251 0.000 0.707 223 G HN 0.187 nan 8.290 nan 0.000 0.524 224 K N -1.630 118.512 120.400 -0.430 0.000 2.385 224 K HA 0.712 5.030 4.320 -0.003 0.000 0.248 224 K C -0.594 175.691 176.600 -0.526 0.000 0.955 224 K CA -0.811 55.242 56.287 -0.391 0.000 0.816 224 K CB 1.270 33.665 32.500 -0.175 0.000 1.250 224 K HN 0.074 nan 8.250 nan 0.000 0.434 225 Y N -0.996 119.263 120.300 -0.068 0.000 2.772 225 Y HA 0.669 5.216 4.550 -0.004 0.000 0.324 225 Y C 0.817 176.616 175.900 -0.167 0.000 1.169 225 Y CA -1.076 56.977 58.100 -0.079 0.000 1.198 225 Y CB 1.207 39.636 38.460 -0.053 0.000 1.402 225 Y HN 0.586 nan 8.280 nan 0.000 0.577 226 G N 1.172 110.000 108.800 0.047 0.000 2.370 226 G HA2 0.555 4.514 3.960 -0.003 0.000 0.317 226 G HA3 0.555 4.514 3.960 -0.003 0.000 0.317 226 G C -1.175 173.431 174.900 -0.490 0.000 1.162 226 G CA -0.451 44.508 45.100 -0.235 0.000 0.922 226 G HN 0.277 nan 8.290 nan 0.000 0.454 227 I N 2.312 122.366 120.570 -0.861 0.000 2.342 227 I HA 0.349 4.518 4.170 -0.003 0.000 0.291 227 I C -0.587 174.905 176.117 -1.043 0.000 1.010 227 I CA -1.177 59.502 61.300 -1.035 0.000 1.308 227 I CB 0.253 37.084 38.000 -1.949 0.000 1.400 227 I HN 0.351 nan 8.210 nan 0.000 0.488 228 Y N 2.990 122.866 120.300 -0.707 0.000 2.549 228 Y HA 0.404 4.953 4.550 -0.002 0.000 0.339 228 Y C 0.825 176.420 175.900 -0.510 0.000 1.053 228 Y CA -0.839 56.854 58.100 -0.677 0.000 1.105 228 Y CB 1.543 39.332 38.460 -1.118 0.000 1.258 228 Y HN 0.395 nan 8.280 nan 0.000 0.478 229 T N 2.042 116.567 114.554 -0.047 0.000 2.794 229 T HA 0.125 4.473 4.350 -0.003 0.000 0.296 229 T C -0.126 174.692 174.700 0.197 0.000 0.949 229 T CA -0.780 61.385 62.100 0.107 0.000 1.101 229 T CB 0.202 69.171 68.868 0.168 0.000 0.905 229 T HN 0.366 nan 8.240 nan 0.000 0.516 230 K N 3.809 124.356 120.400 0.245 0.000 2.245 230 K HA 0.115 4.434 4.320 -0.003 0.000 0.281 230 K C 1.057 177.772 176.600 0.192 0.000 1.079 230 K CA -0.238 56.224 56.287 0.292 0.000 1.000 230 K CB -0.158 32.401 32.500 0.099 0.000 1.038 230 K HN 0.380 nan 8.250 nan 0.000 0.430 231 V N 3.077 123.152 119.914 0.268 0.000 2.490 231 V HA -0.264 3.854 4.120 -0.003 0.000 0.250 231 V C 2.431 178.627 176.094 0.169 0.000 1.061 231 V CA 2.310 64.770 62.300 0.267 0.000 1.064 231 V CB -0.705 31.276 31.823 0.262 0.000 0.670 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 T N -0.947 113.649 114.554 0.069 0.000 2.881 232 T HA -0.107 4.242 4.350 -0.003 0.000 0.270 232 T C 1.621 176.280 174.700 -0.067 0.000 1.068 232 T CA 1.392 63.496 62.100 0.006 0.000 1.131 232 T CB -0.333 68.498 68.868 -0.060 0.000 0.871 232 T HN 0.465 nan 8.240 nan 0.000 0.479 233 A N -0.628 122.062 122.820 -0.217 0.000 2.238 233 A HA 0.467 4.786 4.320 -0.003 0.000 0.208 233 A C 1.107 178.266 177.584 -0.708 0.000 1.177 233 A CA 0.105 51.842 52.037 -0.500 0.000 0.804 233 A CB -0.593 17.959 19.000 -0.746 0.000 0.823 233 A HN 0.568 nan 8.150 nan 0.000 0.482 234 F N -2.643 117.357 119.950 0.083 0.000 2.856 234 F HA 0.243 4.768 4.527 -0.003 0.000 0.338 234 F C 1.203 177.165 175.800 0.271 0.000 1.100 234 F CA -0.931 57.164 58.000 0.159 0.000 1.150 234 F CB -0.104 38.934 39.000 0.062 0.000 1.101 234 F HN -0.008 nan 8.300 nan 0.000 0.548 235 L N 1.030 122.437 121.223 0.306 0.000 1.980 235 L HA -0.326 4.012 4.340 -0.003 0.000 0.232 235 L C 2.416 179.446 176.870 0.267 0.000 1.092 235 L CA 1.966 56.957 54.840 0.252 0.000 0.808 235 L CB -1.107 41.045 42.059 0.154 0.000 0.908 235 L HN 0.076 nan 8.230 nan 0.000 0.442 236 K N -2.084 118.451 120.400 0.225 0.000 2.144 236 K HA -0.290 4.028 4.320 -0.003 0.000 0.209 236 K C 2.011 178.766 176.600 0.258 0.000 1.047 236 K CA 2.075 58.481 56.287 0.199 0.000 0.927 236 K CB -0.484 32.118 32.500 0.170 0.000 0.716 236 K HN 0.453 nan 8.250 nan 0.000 0.454 237 W N 1.303 122.707 121.300 0.172 0.000 2.379 237 W HA -0.130 4.528 4.660 -0.003 0.000 0.307 237 W C 1.552 178.132 176.519 0.102 0.000 1.200 237 W CA 1.279 58.725 57.345 0.169 0.000 1.297 237 W CB -0.189 29.457 29.460 0.311 0.000 1.140 237 W HN -0.068 nan 8.180 nan 0.000 0.507 238 I N 0.687 121.527 120.570 0.451 0.000 2.335 238 I HA -0.322 3.846 4.170 -0.003 0.000 0.251 238 I C 1.860 177.957 176.117 -0.033 0.000 1.129 238 I CA 1.805 63.232 61.300 0.211 0.000 1.402 238 I CB -0.610 37.576 38.000 0.310 0.000 1.069 238 I HN -0.028 nan 8.210 nan 0.000 0.424 239 D N 0.965 121.373 120.400 0.013 0.000 2.077 239 D HA -0.170 4.469 4.640 -0.003 0.000 0.197 239 D C 2.051 178.272 176.300 -0.132 0.000 0.983 239 D CA 1.177 55.152 54.000 -0.042 0.000 0.841 239 D CB -0.173 40.636 40.800 0.015 0.000 0.992 239 D HN 0.298 nan 8.370 nan 0.000 0.450 240 R N 0.301 120.722 120.500 -0.132 0.000 2.366 240 R HA 0.110 4.448 4.340 -0.003 0.000 0.201 240 R C 1.381 177.498 176.300 -0.306 0.000 1.057 240 R CA 0.548 56.544 56.100 -0.174 0.000 1.086 240 R CB -0.136 30.089 30.300 -0.125 0.000 0.914 240 R HN -0.026 nan 8.270 nan 0.000 0.476 241 S N -0.027 115.422 115.700 -0.418 0.000 2.497 241 S HA 0.221 4.690 4.470 -0.003 0.000 0.218 241 S C 1.560 175.819 174.600 -0.568 0.000 1.023 241 S CA -0.229 57.631 58.200 -0.566 0.000 0.913 241 S CB 0.179 62.878 63.200 -0.835 0.000 0.800 241 S HN 0.358 nan 8.310 nan 0.000 0.505 242 M N 0.258 119.508 119.600 -0.582 0.000 2.492 242 M HA 0.250 4.728 4.480 -0.003 0.000 0.255 242 M C 1.083 177.191 176.300 -0.319 0.000 1.139 242 M CA 0.357 55.095 55.300 -0.936 0.000 1.096 242 M CB 0.200 32.405 32.600 -0.658 0.000 1.360 242 M HN -0.036 nan 8.290 nan 0.000 0.480 243 K N 0.748 121.032 120.400 -0.194 0.000 2.444 243 K HA 0.182 4.501 4.320 -0.003 0.000 0.193 243 K C -0.228 176.333 176.600 -0.064 0.000 1.024 243 K CA 0.426 56.669 56.287 -0.074 0.000 1.077 243 K CB -0.058 32.400 32.500 -0.070 0.000 0.833 243 K HN 0.254 nan 8.250 nan 0.000 0.517 244 T N 1.257 115.746 114.554 -0.109 0.000 0.544 244 T HA -0.175 4.174 4.350 -0.003 0.000 0.774 244 T C -0.273 174.364 174.700 -0.105 0.000 0.992 244 T CA 0.612 62.671 62.100 -0.069 0.000 4.075 244 T CB -0.197 68.675 68.868 0.006 0.000 2.302 244 T HN 0.577 nan 8.240 nan 0.000 0.398 245 R N 0.000 120.423 120.500 -0.129 0.000 2.786 245 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 245 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 245 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535