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 2iwv_1_A DATA FIRST_RESID 4 DATA SEQUENCE NDWHFNIGAM YEIENVEGYG EDMDGLAEPS VYFNAANGPW RIALAYYQEG DATA SEQUENCE PVDYSAGKRG TWFDRPELEV HYQFLENDDF SFGLTGGFRN YGYHYVDEPG DATA SEQUENCE KDTANMQRWK IAPDWDVKLT DDLRFNGWLS MYKFANDLNT TGYADTRVET DATA SEQUENCE ETGLQYTFNE TVALRVNYYL ERGFNMDDSR NNGEFSTQEI RAYLPLTLGN DATA SEQUENCE HSVTPYTRIG LDRWSNWDWQ DDIEREGHDF NRVGLFYGYD FQNGLSVSLE DATA SEQUENCE YAFEWQDHDE GDSDKFHYAG VGVNYSF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.456 175.510 -0.089 0.000 1.280 4 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 4 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 5 D N 0.708 121.024 120.400 -0.140 0.000 2.738 5 D HA 0.084 4.696 4.640 -0.046 0.000 0.229 5 D C -1.313 174.921 176.300 -0.110 0.000 1.200 5 D CA -0.345 53.620 54.000 -0.058 0.000 0.746 5 D CB 0.310 41.123 40.800 0.022 0.000 1.597 5 D HN 0.296 nan 8.370 nan 0.000 0.471 6 W N 2.126 123.391 121.300 -0.059 0.000 2.272 6 W HA 0.254 4.886 4.660 -0.046 0.000 0.318 6 W C 0.899 177.203 176.519 -0.359 0.000 1.255 6 W CA 0.184 57.355 57.345 -0.290 0.000 1.200 6 W CB 0.808 30.101 29.460 -0.278 0.000 1.170 6 W HN 0.292 nan 8.180 nan 0.000 0.549 7 H N 0.921 119.726 119.070 -0.441 0.000 2.851 7 H HA 0.587 5.115 4.556 -0.046 0.000 0.372 7 H C -1.697 173.134 175.328 -0.828 0.000 1.158 7 H CA -1.446 54.276 56.048 -0.542 0.000 1.159 7 H CB 1.154 30.762 29.762 -0.256 0.000 1.757 7 H HN 0.333 nan 8.280 nan 0.000 0.546 8 F N 0.677 120.411 119.950 -0.361 0.000 2.577 8 F HA 0.433 4.932 4.527 -0.047 0.000 0.318 8 F C -0.003 175.455 175.800 -0.569 0.000 1.065 8 F CA -0.817 56.753 58.000 -0.717 0.000 0.929 8 F CB 2.294 40.434 39.000 -1.435 0.000 1.237 8 F HN 0.453 nan 8.300 nan 0.000 0.468 9 N N 2.367 120.945 118.700 -0.203 0.000 2.235 9 N HA 0.697 5.410 4.740 -0.046 0.000 0.293 9 N C -1.578 174.077 175.510 0.242 0.000 1.083 9 N CA -0.510 52.593 53.050 0.088 0.000 0.801 9 N CB 3.125 41.694 38.487 0.137 0.000 1.559 9 N HN 0.564 nan 8.380 nan 0.000 0.472 10 I N -1.976 118.836 120.570 0.403 0.000 2.730 10 I HA 0.932 5.075 4.170 -0.046 0.000 0.298 10 I C 0.333 176.428 176.117 -0.036 0.000 1.089 10 I CA -0.785 60.675 61.300 0.266 0.000 1.041 10 I CB 2.362 40.606 38.000 0.406 0.000 1.235 10 I HN 0.526 nan 8.210 nan 0.000 0.423 11 G N 2.493 110.932 108.800 -0.601 0.000 2.495 11 G HA2 0.830 4.763 3.960 -0.046 0.000 0.294 11 G HA3 0.830 4.763 3.960 -0.046 0.000 0.294 11 G C -2.237 172.285 174.900 -0.630 0.000 1.397 11 G CA -0.349 44.411 45.100 -0.566 0.000 0.790 11 G HN 1.082 nan 8.290 nan 0.000 0.486 12 A N -0.215 122.509 122.820 -0.160 0.000 2.549 12 A HA 0.866 5.159 4.320 -0.046 0.000 0.297 12 A C -0.835 176.861 177.584 0.188 0.000 1.061 12 A CA -0.500 51.552 52.037 0.025 0.000 0.690 12 A CB 1.809 20.825 19.000 0.027 0.000 1.287 12 A HN 0.710 nan 8.150 nan 0.000 0.402 13 M N 1.463 121.205 119.600 0.236 0.000 2.457 13 M HA 0.388 4.840 4.480 -0.046 0.000 0.300 13 M C -1.949 174.488 176.300 0.230 0.000 1.141 13 M CA -0.365 55.086 55.300 0.252 0.000 0.901 13 M CB 2.432 35.203 32.600 0.286 0.000 1.687 13 M HN 0.843 nan 8.290 nan 0.000 0.449 14 Y N 1.819 122.168 120.300 0.081 0.000 2.376 14 Y HA 0.506 5.028 4.550 -0.046 0.000 0.340 14 Y C -1.024 174.892 175.900 0.027 0.000 0.965 14 Y CA -0.216 57.901 58.100 0.028 0.000 1.078 14 Y CB 1.431 39.891 38.460 0.000 0.000 1.193 14 Y HN 0.653 nan 8.280 nan 0.000 0.452 15 E N 4.725 124.662 120.200 -0.439 0.000 2.369 15 E HA 0.556 4.879 4.350 -0.046 0.000 0.270 15 E C -1.795 174.543 176.600 -0.436 0.000 0.909 15 E CA -1.102 55.123 56.400 -0.293 0.000 0.775 15 E CB 3.014 32.705 29.700 -0.015 0.000 1.270 15 E HN 0.490 nan 8.360 nan 0.000 0.445 16 I N 1.334 121.716 120.570 -0.313 0.000 2.582 16 I HA 0.237 4.379 4.170 -0.046 0.000 0.292 16 I C -1.229 174.803 176.117 -0.141 0.000 1.066 16 I CA -0.187 60.990 61.300 -0.205 0.000 1.053 16 I CB 2.024 39.954 38.000 -0.117 0.000 1.241 16 I HN 0.434 nan 8.210 nan 0.000 0.421 17 E N 4.276 124.444 120.200 -0.054 0.000 2.256 17 E HA 0.546 4.869 4.350 -0.046 0.000 0.268 17 E C -1.348 175.197 176.600 -0.090 0.000 0.877 17 E CA -0.905 55.462 56.400 -0.055 0.000 0.757 17 E CB 2.322 32.160 29.700 0.230 0.000 1.183 17 E HN 0.440 nan 8.360 nan 0.000 0.418 18 N N 1.479 120.014 118.700 -0.275 0.000 2.537 18 N HA 0.166 4.878 4.740 -0.046 0.000 0.281 18 N C -1.904 173.543 175.510 -0.104 0.000 1.097 18 N CA -0.432 52.559 53.050 -0.099 0.000 0.964 18 N CB 1.586 40.057 38.487 -0.026 0.000 1.588 18 N HN 0.162 nan 8.380 nan 0.000 0.511 19 V N 3.163 123.105 119.914 0.048 0.000 2.432 19 V HA 0.232 4.324 4.120 -0.046 0.000 0.271 19 V C 0.439 176.572 176.094 0.064 0.000 1.046 19 V CA -0.490 61.852 62.300 0.071 0.000 0.945 19 V CB 0.458 32.336 31.823 0.093 0.000 0.992 19 V HN 0.726 nan 8.190 nan 0.000 0.471 20 E N 4.130 124.380 120.200 0.084 0.000 2.390 20 E HA 0.607 4.929 4.350 -0.046 0.000 0.261 20 E C 0.427 177.090 176.600 0.106 0.000 1.076 20 E CA 0.014 56.487 56.400 0.122 0.000 0.905 20 E CB 0.914 30.724 29.700 0.183 0.000 0.984 20 E HN 1.101 nan 8.360 nan 0.000 0.427 21 G N 0.830 109.701 108.800 0.118 0.000 2.619 21 G HA2 -0.239 3.693 3.960 -0.046 0.000 0.686 21 G HA3 -0.239 3.693 3.960 -0.046 0.000 0.686 21 G C -1.504 173.489 174.900 0.154 0.000 1.256 21 G CA -0.588 44.591 45.100 0.130 0.000 0.826 21 G HN 0.579 nan 8.290 nan 0.000 0.619 22 Y N 2.392 122.719 120.300 0.046 0.000 2.817 22 Y HA 0.517 5.042 4.550 -0.041 0.000 0.339 22 Y C 1.230 177.151 175.900 0.036 0.000 1.281 22 Y CA 0.696 58.820 58.100 0.040 0.000 1.564 22 Y CB -0.205 38.276 38.460 0.035 0.000 1.628 22 Y HN 0.893 nan 8.280 nan 0.000 0.489 23 G N 1.363 110.133 108.800 -0.050 0.000 2.714 23 G HA2 -0.015 3.918 3.960 -0.046 0.000 0.197 23 G HA3 -0.015 3.918 3.960 -0.046 0.000 0.197 23 G C 0.632 175.454 174.900 -0.130 0.000 1.449 23 G CA 0.054 45.131 45.100 -0.039 0.000 1.065 23 G HN 0.533 nan 8.290 nan 0.000 0.575 24 E N -0.191 119.960 120.200 -0.081 0.000 2.204 24 E HA -0.116 4.207 4.350 -0.046 0.000 0.194 24 E C 0.668 177.197 176.600 -0.118 0.000 0.989 24 E CA 1.358 57.706 56.400 -0.086 0.000 0.824 24 E CB -0.068 29.599 29.700 -0.056 0.000 0.756 24 E HN 0.408 nan 8.360 nan 0.000 0.477 25 D N 0.162 120.489 120.400 -0.122 0.000 3.168 25 D HA 0.031 4.644 4.640 -0.046 0.000 0.255 25 D C 0.855 177.043 176.300 -0.187 0.000 1.314 25 D CA -0.220 53.713 54.000 -0.111 0.000 0.900 25 D CB -0.240 40.536 40.800 -0.039 0.000 1.072 25 D HN 0.251 nan 8.370 nan 0.000 0.487 26 M N 0.005 119.408 119.600 -0.328 0.000 5.838 26 M HA -0.288 4.165 4.480 -0.046 0.000 0.329 26 M C 0.942 177.006 176.300 -0.394 0.000 0.913 26 M CA 2.190 57.081 55.300 -0.681 0.000 1.014 26 M CB -0.623 31.504 32.600 -0.788 0.000 1.221 26 M HN 0.040 nan 8.290 nan 0.000 0.873 27 D N 0.631 120.942 120.400 -0.147 0.000 2.363 27 D HA 0.271 4.883 4.640 -0.046 0.000 0.226 27 D C 0.644 176.997 176.300 0.088 0.000 1.020 27 D CA 1.106 55.161 54.000 0.092 0.000 0.892 27 D CB -0.036 40.920 40.800 0.260 0.000 0.900 27 D HN 0.630 nan 8.370 nan 0.000 0.531 28 G N -0.124 108.664 108.800 -0.020 0.000 2.362 28 G HA2 0.004 3.937 3.960 -0.046 0.000 0.656 28 G HA3 0.004 3.937 3.960 -0.046 0.000 0.656 28 G C -1.619 173.245 174.900 -0.059 0.000 1.376 28 G CA -1.046 44.049 45.100 -0.009 0.000 0.971 28 G HN 0.028 nan 8.290 nan 0.000 0.636 29 L N 1.229 122.424 121.223 -0.046 0.000 2.276 29 L HA 0.756 5.069 4.340 -0.046 0.000 0.286 29 L C 0.971 177.772 176.870 -0.115 0.000 1.061 29 L CA 0.217 55.012 54.840 -0.074 0.000 0.807 29 L CB 1.031 43.081 42.059 -0.014 0.000 1.177 29 L HN 1.337 nan 8.230 nan 0.000 0.429 30 A N 4.544 127.255 122.820 -0.181 0.000 2.330 30 A HA 0.781 5.074 4.320 -0.046 0.000 0.327 30 A C -0.652 176.680 177.584 -0.419 0.000 1.155 30 A CA -0.519 51.351 52.037 -0.279 0.000 0.803 30 A CB 0.671 19.608 19.000 -0.106 0.000 1.208 30 A HN 0.703 nan 8.150 nan 0.000 0.477 31 E N 2.655 122.477 120.200 -0.630 0.000 2.502 31 E HA 0.364 4.686 4.350 -0.046 0.000 0.261 31 E C -3.191 173.043 176.600 -0.610 0.000 0.974 31 E CA -1.796 54.219 56.400 -0.641 0.000 0.795 31 E CB 2.113 31.492 29.700 -0.535 0.000 1.385 31 E HN 0.396 nan 8.360 nan 0.000 0.400 32 P HA 0.153 nan 4.420 nan 0.000 0.288 32 P C -0.577 176.643 177.300 -0.133 0.000 1.267 32 P CA -0.257 62.775 63.100 -0.113 0.000 0.815 32 P CB 1.506 33.240 31.700 0.057 0.000 0.989 33 S N 1.223 116.962 115.700 0.065 0.000 2.550 33 S HA 0.721 5.164 4.470 -0.046 0.000 0.270 33 S C -0.616 174.114 174.600 0.216 0.000 1.145 33 S CA -0.755 57.551 58.200 0.175 0.000 0.852 33 S CB 1.212 64.612 63.200 0.333 0.000 1.119 33 S HN 0.351 nan 8.310 nan 0.000 0.465 34 V N -0.026 120.031 119.914 0.238 0.000 2.823 34 V HA 0.956 5.048 4.120 -0.046 0.000 0.312 34 V C -1.042 175.198 176.094 0.242 0.000 1.072 34 V CA -1.085 61.302 62.300 0.146 0.000 0.937 34 V CB 0.546 32.438 31.823 0.114 0.000 1.013 34 V HN 1.304 nan 8.190 nan 0.000 0.430 35 Y N 1.541 121.964 120.300 0.205 0.000 2.597 35 Y HA 0.884 5.405 4.550 -0.049 0.000 0.340 35 Y C -1.543 174.526 175.900 0.281 0.000 1.097 35 Y CA -1.767 56.457 58.100 0.207 0.000 1.037 35 Y CB 2.101 40.646 38.460 0.143 0.000 1.305 35 Y HN 0.800 nan 8.280 nan 0.000 0.463 36 F N 3.077 123.218 119.950 0.319 0.000 2.604 36 F HA 0.637 5.136 4.527 -0.047 0.000 0.316 36 F C -2.056 173.891 175.800 0.245 0.000 1.136 36 F CA -0.516 57.630 58.000 0.243 0.000 0.989 36 F CB 1.641 40.733 39.000 0.154 0.000 1.258 36 F HN 0.890 nan 8.300 nan 0.000 0.451 37 N N 4.069 122.362 118.700 -0.677 0.000 2.416 37 N HA 0.859 5.572 4.740 -0.046 0.000 0.276 37 N C -2.063 173.041 175.510 -0.676 0.000 1.261 37 N CA -0.737 51.978 53.050 -0.559 0.000 0.790 37 N CB 2.304 40.673 38.487 -0.197 0.000 1.554 37 N HN 0.790 nan 8.380 nan 0.000 0.481 38 A N -0.176 122.423 122.820 -0.368 0.000 2.437 38 A HA 0.891 5.184 4.320 -0.046 0.000 0.293 38 A C -1.408 176.101 177.584 -0.125 0.000 1.038 38 A CA -0.441 51.438 52.037 -0.263 0.000 0.708 38 A CB 1.029 20.056 19.000 0.044 0.000 1.251 38 A HN 1.119 nan 8.150 nan 0.000 0.409 39 A N 1.922 124.522 122.820 -0.367 0.000 2.414 39 A HA 0.877 5.170 4.320 -0.046 0.000 0.306 39 A C -0.680 176.525 177.584 -0.632 0.000 1.054 39 A CA -0.618 51.127 52.037 -0.487 0.000 0.724 39 A CB 1.282 19.806 19.000 -0.794 0.000 1.267 39 A HN 1.038 nan 8.150 nan 0.000 0.418 40 N N 0.806 119.157 118.700 -0.581 0.000 2.578 40 N HA 0.436 5.148 4.740 -0.046 0.000 0.282 40 N C 1.000 176.295 175.510 -0.358 0.000 1.119 40 N CA 0.285 52.893 53.050 -0.737 0.000 0.948 40 N CB 1.291 38.785 38.487 -1.654 0.000 1.546 40 N HN 0.986 nan 8.380 nan 0.000 0.525 41 G N 3.751 112.384 108.800 -0.278 0.000 3.824 41 G HA2 -0.345 3.587 3.960 -0.046 0.000 0.280 41 G HA3 -0.345 3.587 3.960 -0.046 0.000 0.280 41 G C -0.670 174.078 174.900 -0.254 0.000 0.963 41 G CA 1.672 46.650 45.100 -0.203 0.000 0.865 41 G HN 0.643 nan 8.290 nan 0.000 1.379 42 P HA 0.042 nan 4.420 nan 0.000 0.224 42 P C 0.226 177.079 177.300 -0.745 0.000 1.157 42 P CA 0.678 63.356 63.100 -0.705 0.000 0.799 42 P CB 0.000 31.050 31.700 -1.084 0.000 0.809 43 W N 1.084 122.194 121.300 -0.318 0.000 2.202 43 W HA 0.448 5.080 4.660 -0.047 0.000 0.332 43 W C 1.059 177.477 176.519 -0.167 0.000 1.263 43 W CA -0.240 57.005 57.345 -0.166 0.000 1.223 43 W CB 0.642 30.051 29.460 -0.085 0.000 1.128 43 W HN -0.238 nan 8.180 nan 0.000 0.573 44 R N 2.896 123.511 120.500 0.193 0.000 2.548 44 R HA 0.520 4.833 4.340 -0.046 0.000 0.280 44 R C -1.733 174.651 176.300 0.141 0.000 1.061 44 R CA -0.844 55.295 56.100 0.065 0.000 0.915 44 R CB 1.508 31.793 30.300 -0.025 0.000 1.210 44 R HN 0.667 nan 8.270 nan 0.000 0.442 45 I N 2.186 122.817 120.570 0.102 0.000 2.545 45 I HA 0.612 4.755 4.170 -0.046 0.000 0.292 45 I C -0.495 175.657 176.117 0.059 0.000 1.040 45 I CA -0.710 60.662 61.300 0.121 0.000 1.068 45 I CB 2.266 40.364 38.000 0.164 0.000 1.251 45 I HN 0.656 nan 8.210 nan 0.000 0.424 46 A N 6.812 129.678 122.820 0.077 0.000 2.398 46 A HA 0.882 5.175 4.320 -0.046 0.000 0.301 46 A C -1.273 176.393 177.584 0.137 0.000 1.041 46 A CA -0.442 51.637 52.037 0.070 0.000 0.711 46 A CB 1.230 20.232 19.000 0.004 0.000 1.240 46 A HN 0.636 nan 8.150 nan 0.000 0.420 47 L N 1.318 122.669 121.223 0.215 0.000 2.334 47 L HA 0.891 5.204 4.340 -0.046 0.000 0.273 47 L C 0.319 177.342 176.870 0.255 0.000 1.013 47 L CA -0.569 54.410 54.840 0.232 0.000 0.816 47 L CB 2.118 44.339 42.059 0.271 0.000 1.278 47 L HN 0.898 nan 8.230 nan 0.000 0.431 48 A N 1.912 124.866 122.820 0.224 0.000 2.515 48 A HA 0.689 4.981 4.320 -0.046 0.000 0.298 48 A C -2.144 175.614 177.584 0.289 0.000 1.059 48 A CA -0.399 51.792 52.037 0.255 0.000 0.698 48 A CB 1.555 20.659 19.000 0.173 0.000 1.289 48 A HN 0.625 nan 8.150 nan 0.000 0.404 49 Y N 0.613 121.014 120.300 0.168 0.000 2.462 49 Y HA 0.681 5.205 4.550 -0.042 0.000 0.346 49 Y C -1.378 174.654 175.900 0.221 0.000 0.976 49 Y CA -0.713 57.480 58.100 0.155 0.000 1.044 49 Y CB 2.052 40.578 38.460 0.112 0.000 1.230 49 Y HN 0.890 nan 8.280 nan 0.000 0.455 50 Y N 4.538 124.478 120.300 -0.600 0.000 2.480 50 Y HA 0.420 4.942 4.550 -0.047 0.000 0.329 50 Y C -1.912 173.678 175.900 -0.516 0.000 1.127 50 Y CA -0.654 57.230 58.100 -0.361 0.000 1.037 50 Y CB 1.492 39.847 38.460 -0.174 0.000 1.320 50 Y HN 0.671 nan 8.280 nan 0.000 0.446 51 Q N 4.457 123.792 119.800 -0.774 0.000 2.345 51 Q HA 0.447 4.760 4.340 -0.046 0.000 0.268 51 Q C -1.550 173.872 176.000 -0.964 0.000 1.054 51 Q CA -1.144 54.266 55.803 -0.655 0.000 0.835 51 Q CB 3.094 31.603 28.738 -0.382 0.000 1.339 51 Q HN 0.728 nan 8.270 nan 0.000 0.447 52 E N 0.289 119.968 120.200 -0.869 0.000 2.290 52 E HA 0.676 4.999 4.350 -0.046 0.000 0.274 52 E C -1.487 174.777 176.600 -0.561 0.000 0.889 52 E CA -0.601 55.343 56.400 -0.760 0.000 0.760 52 E CB 1.781 31.052 29.700 -0.714 0.000 1.206 52 E HN 0.772 nan 8.360 nan 0.000 0.419 53 G N 3.438 112.064 108.800 -0.289 0.000 2.519 53 G HA2 0.364 4.297 3.960 -0.046 0.000 0.292 53 G HA3 0.364 4.297 3.960 -0.046 0.000 0.292 53 G C -3.132 171.696 174.900 -0.120 0.000 1.507 53 G CA -0.949 44.089 45.100 -0.103 0.000 0.806 53 G HN 0.338 nan 8.290 nan 0.000 0.523 54 P HA 0.490 nan 4.420 nan 0.000 0.272 54 P C -0.503 176.688 177.300 -0.182 0.000 1.230 54 P CA -0.308 62.720 63.100 -0.120 0.000 0.788 54 P CB 1.697 33.340 31.700 -0.096 0.000 0.949 55 V N 1.324 121.081 119.914 -0.262 0.000 2.789 55 V HA 0.307 4.400 4.120 -0.046 0.000 0.311 55 V C -0.283 175.602 176.094 -0.349 0.000 1.073 55 V CA -0.408 61.653 62.300 -0.397 0.000 0.921 55 V CB 2.099 33.475 31.823 -0.745 0.000 1.009 55 V HN 0.480 nan 8.190 nan 0.000 0.426 56 D N 1.804 122.065 120.400 -0.231 0.000 2.454 56 D HA 0.339 4.952 4.640 -0.046 0.000 0.225 56 D C 0.257 176.511 176.300 -0.077 0.000 1.081 56 D CA -0.197 53.775 54.000 -0.046 0.000 0.864 56 D CB 1.032 41.885 40.800 0.087 0.000 1.040 56 D HN 0.517 nan 8.370 nan 0.000 0.517 57 Y N 1.254 121.585 120.300 0.051 0.000 2.242 57 Y HA -0.201 4.287 4.550 -0.105 0.000 0.291 57 Y C 2.637 178.541 175.900 0.007 0.000 1.137 57 Y CA 1.250 59.359 58.100 0.016 0.000 1.181 57 Y CB 0.188 38.654 38.460 0.010 0.000 0.989 57 Y HN 0.399 nan 8.280 nan 0.000 0.527 58 S N -0.438 115.360 115.700 0.164 0.000 2.406 58 S HA -0.037 4.406 4.470 -0.046 0.000 0.224 58 S C 2.114 176.744 174.600 0.050 0.000 1.030 58 S CA 0.495 58.745 58.200 0.084 0.000 0.958 58 S CB -0.624 62.610 63.200 0.057 0.000 0.811 58 S HN 0.291 nan 8.310 nan 0.000 0.489 59 A N 1.413 124.261 122.820 0.047 0.000 2.119 59 A HA 0.450 4.743 4.320 -0.046 0.000 0.217 59 A C 1.811 179.404 177.584 0.016 0.000 1.153 59 A CA 0.753 52.807 52.037 0.028 0.000 0.692 59 A CB -1.500 17.521 19.000 0.035 0.000 0.799 59 A HN 1.607 nan 8.150 nan 0.000 0.458 60 G N -0.464 108.345 108.800 0.015 0.000 2.314 60 G HA2 -0.252 3.681 3.960 -0.046 0.000 0.292 60 G HA3 -0.252 3.681 3.960 -0.046 0.000 0.292 60 G C -0.077 174.799 174.900 -0.040 0.000 1.059 60 G CA 0.764 45.858 45.100 -0.010 0.000 0.982 60 G HN 0.621 nan 8.290 nan 0.000 0.505 61 K N -0.674 119.693 120.400 -0.055 0.000 2.435 61 K HA 0.547 4.840 4.320 -0.046 0.000 0.251 61 K C 0.299 176.837 176.600 -0.103 0.000 0.954 61 K CA -1.049 55.205 56.287 -0.056 0.000 0.820 61 K CB 1.963 34.461 32.500 -0.003 0.000 1.292 61 K HN 0.258 nan 8.250 nan 0.000 0.436 62 R N 0.351 120.789 120.500 -0.104 0.000 2.428 62 R HA 0.368 4.680 4.340 -0.046 0.000 0.294 62 R C 0.442 176.761 176.300 0.033 0.000 1.000 62 R CA -0.674 55.359 56.100 -0.112 0.000 0.960 62 R CB 1.289 31.425 30.300 -0.274 0.000 1.076 62 R HN 0.748 nan 8.270 nan 0.000 0.475 63 G N 0.371 109.202 108.800 0.052 0.000 2.532 63 G HA2 0.108 4.041 3.960 -0.046 0.000 0.291 63 G HA3 0.108 4.041 3.960 -0.046 0.000 0.291 63 G C -0.479 174.572 174.900 0.251 0.000 1.349 63 G CA -0.573 44.600 45.100 0.122 0.000 1.038 63 G HN 0.423 nan 8.290 nan 0.000 0.518 64 T N 1.926 116.602 114.554 0.203 0.000 2.800 64 T HA 0.189 4.511 4.350 -0.046 0.000 0.283 64 T C -0.281 174.538 174.700 0.199 0.000 0.999 64 T CA 0.846 63.037 62.100 0.153 0.000 1.176 64 T CB -0.438 68.512 68.868 0.137 0.000 0.973 64 T HN 0.440 nan 8.240 nan 0.000 0.519 65 W N 4.230 125.502 121.300 -0.046 0.000 3.029 65 W HA 0.691 5.323 4.660 -0.047 0.000 0.339 65 W C -1.881 174.522 176.519 -0.194 0.000 1.198 65 W CA -2.170 55.076 57.345 -0.164 0.000 1.148 65 W CB 0.819 30.160 29.460 -0.199 0.000 1.451 65 W HN 0.523 nan 8.180 nan 0.000 0.564 66 F N 0.680 120.513 119.950 -0.196 0.000 2.599 66 F HA 0.608 5.111 4.527 -0.040 0.000 0.311 66 F C -0.675 175.126 175.800 0.001 0.000 1.076 66 F CA -1.259 56.488 58.000 -0.422 0.000 0.937 66 F CB 1.335 39.759 39.000 -0.960 0.000 1.282 66 F HN 0.239 nan 8.300 nan 0.000 0.460 67 D N 0.823 121.333 120.400 0.182 0.000 2.326 67 D HA 0.480 5.093 4.640 -0.046 0.000 0.248 67 D C -1.053 175.286 176.300 0.065 0.000 1.001 67 D CA -0.876 53.161 54.000 0.061 0.000 0.961 67 D CB 2.087 42.983 40.800 0.159 0.000 1.183 67 D HN 0.859 nan 8.370 nan 0.000 0.502 68 R N 0.677 121.088 120.500 -0.148 0.000 2.984 68 R HA 0.259 4.572 4.340 -0.046 0.000 0.252 68 R C -2.813 173.410 176.300 -0.130 0.000 1.842 68 R CA -1.281 54.726 56.100 -0.156 0.000 1.389 68 R CB 1.301 31.498 30.300 -0.171 0.000 1.454 68 R HN 0.381 nan 8.270 nan 0.000 0.578 69 P HA 0.103 nan 4.420 nan 0.000 0.275 69 P C -1.147 176.194 177.300 0.068 0.000 1.228 69 P CA 0.059 63.282 63.100 0.205 0.000 0.786 69 P CB 1.346 33.226 31.700 0.300 0.000 0.927 70 E N 1.681 121.944 120.200 0.105 0.000 2.335 70 E HA 0.499 4.822 4.350 -0.046 0.000 0.280 70 E C -2.173 174.498 176.600 0.118 0.000 0.918 70 E CA -0.870 55.563 56.400 0.056 0.000 0.765 70 E CB 1.456 31.137 29.700 -0.032 0.000 1.218 70 E HN 0.253 nan 8.360 nan 0.000 0.425 71 L N 2.847 124.156 121.223 0.143 0.000 2.386 71 L HA 0.609 4.922 4.340 -0.046 0.000 0.271 71 L C -1.531 175.411 176.870 0.120 0.000 0.993 71 L CA -0.110 54.809 54.840 0.132 0.000 0.819 71 L CB 1.825 43.956 42.059 0.120 0.000 1.294 71 L HN 0.644 nan 8.230 nan 0.000 0.414 72 E N 3.701 123.965 120.200 0.107 0.000 2.290 72 E HA 0.571 4.894 4.350 -0.046 0.000 0.274 72 E C -1.808 174.867 176.600 0.125 0.000 0.889 72 E CA -0.700 55.762 56.400 0.103 0.000 0.760 72 E CB 3.026 32.759 29.700 0.055 0.000 1.206 72 E HN 0.490 nan 8.360 nan 0.000 0.419 73 V N 3.081 123.092 119.914 0.161 0.000 2.656 73 V HA 0.516 4.609 4.120 -0.046 0.000 0.307 73 V C -1.400 174.835 176.094 0.235 0.000 1.051 73 V CA -0.368 62.063 62.300 0.217 0.000 0.893 73 V CB 1.904 33.879 31.823 0.254 0.000 0.999 73 V HN 0.798 nan 8.190 nan 0.000 0.426 74 H N 5.377 124.511 119.070 0.107 0.000 2.667 74 H HA 0.447 4.976 4.556 -0.045 0.000 0.353 74 H C -2.428 172.843 175.328 -0.095 0.000 1.072 74 H CA -0.479 55.558 56.048 -0.018 0.000 1.214 74 H CB 1.978 31.684 29.762 -0.093 0.000 1.600 74 H HN 0.856 nan 8.280 nan 0.000 0.527 75 Y N 3.822 123.580 120.300 -0.903 0.000 2.376 75 Y HA 0.183 4.705 4.550 -0.046 0.000 0.340 75 Y C -0.572 174.609 175.900 -1.198 0.000 0.965 75 Y CA -0.813 56.633 58.100 -1.089 0.000 1.078 75 Y CB 1.645 39.345 38.460 -1.266 0.000 1.193 75 Y HN 0.603 nan 8.280 nan 0.000 0.452 76 Q N 5.175 124.203 119.800 -1.286 0.000 2.390 76 Q HA 0.266 4.578 4.340 -0.046 0.000 0.249 76 Q C -0.691 174.853 176.000 -0.760 0.000 0.996 76 Q CA 0.141 55.474 55.803 -0.784 0.000 0.899 76 Q CB 0.192 28.653 28.738 -0.462 0.000 1.216 76 Q HN 0.831 nan 8.270 nan 0.000 0.465 77 F N 2.964 122.828 119.950 -0.143 0.000 2.234 77 F HA 0.048 4.547 4.527 -0.046 0.000 0.299 77 F C 0.467 176.279 175.800 0.021 0.000 1.087 77 F CA 0.413 58.469 58.000 0.093 0.000 1.340 77 F CB 0.329 39.515 39.000 0.311 0.000 1.031 77 F HN 0.418 nan 8.300 nan 0.000 0.500 78 L N -0.541 120.760 121.223 0.130 0.000 2.549 78 L HA 0.363 4.676 4.340 -0.046 0.000 0.259 78 L C -1.248 175.601 176.870 -0.034 0.000 0.934 78 L CA -0.587 54.296 54.840 0.071 0.000 0.865 78 L CB 1.996 44.154 42.059 0.166 0.000 1.352 78 L HN -0.090 nan 8.230 nan 0.000 0.410 79 E N 3.154 123.333 120.200 -0.036 0.000 2.343 79 E HA 0.474 4.796 4.350 -0.046 0.000 0.260 79 E C -1.600 174.991 176.600 -0.014 0.000 0.908 79 E CA -0.397 55.970 56.400 -0.055 0.000 0.814 79 E CB 1.129 30.777 29.700 -0.088 0.000 1.302 79 E HN 0.770 nan 8.360 nan 0.000 0.408 80 N N 1.809 120.518 118.700 0.015 0.000 2.321 80 N HA 0.106 4.819 4.740 -0.046 0.000 0.290 80 N C -0.004 175.533 175.510 0.046 0.000 1.212 80 N CA -0.617 52.461 53.050 0.046 0.000 0.767 80 N CB 1.642 40.191 38.487 0.103 0.000 1.494 80 N HN 0.473 nan 8.380 nan 0.000 0.479 81 D N -0.186 120.238 120.400 0.039 0.000 2.190 81 D HA -0.177 4.435 4.640 -0.046 0.000 0.200 81 D C 0.403 176.750 176.300 0.079 0.000 0.992 81 D CA 1.622 55.646 54.000 0.041 0.000 0.854 81 D CB 0.224 41.041 40.800 0.028 0.000 0.936 81 D HN 0.486 nan 8.370 nan 0.000 0.462 82 D N -1.523 118.943 120.400 0.109 0.000 2.249 82 D HA 0.042 4.654 4.640 -0.046 0.000 0.205 82 D C 0.058 176.531 176.300 0.288 0.000 0.962 82 D CA 0.549 54.642 54.000 0.155 0.000 0.860 82 D CB 0.727 41.601 40.800 0.123 0.000 0.955 82 D HN 0.243 nan 8.370 nan 0.000 0.505 83 F N -0.140 119.858 119.950 0.079 0.000 2.708 83 F HA 0.244 4.744 4.527 -0.045 0.000 0.309 83 F C -1.631 174.245 175.800 0.127 0.000 1.120 83 F CA -0.515 57.556 58.000 0.118 0.000 0.978 83 F CB 1.755 40.822 39.000 0.112 0.000 1.283 83 F HN -0.401 nan 8.300 nan 0.000 0.439 84 S N 4.214 119.509 115.700 -0.675 0.000 2.533 84 S HA 0.670 5.113 4.470 -0.046 0.000 0.271 84 S C -1.945 172.282 174.600 -0.621 0.000 1.143 84 S CA -0.618 57.307 58.200 -0.458 0.000 0.891 84 S CB 2.139 65.220 63.200 -0.197 0.000 1.105 84 S HN 0.651 nan 8.310 nan 0.000 0.468 85 F N 1.141 120.827 119.950 -0.440 0.000 2.588 85 F HA 0.746 5.246 4.527 -0.045 0.000 0.314 85 F C -0.174 175.652 175.800 0.043 0.000 1.134 85 F CA 0.068 57.974 58.000 -0.157 0.000 0.961 85 F CB 1.385 40.338 39.000 -0.079 0.000 1.239 85 F HN 0.811 nan 8.300 nan 0.000 0.448 86 G N 4.982 113.316 108.800 -0.777 0.000 2.694 86 G HA2 0.658 4.591 3.960 -0.046 0.000 0.290 86 G HA3 0.658 4.591 3.960 -0.046 0.000 0.290 86 G C -2.597 171.894 174.900 -0.682 0.000 1.386 86 G CA -0.891 43.856 45.100 -0.589 0.000 0.872 86 G HN 0.805 nan 8.290 nan 0.000 0.475 87 L N 0.442 121.349 121.223 -0.526 0.000 2.464 87 L HA 0.601 4.914 4.340 -0.046 0.000 0.266 87 L C -0.772 176.000 176.870 -0.163 0.000 0.965 87 L CA -0.584 54.143 54.840 -0.187 0.000 0.833 87 L CB 2.480 44.632 42.059 0.154 0.000 1.296 87 L HN 0.609 nan 8.230 nan 0.000 0.405 88 T N 2.562 117.135 114.554 0.032 0.000 2.797 88 T HA 0.586 4.909 4.350 -0.046 0.000 0.279 88 T C 0.150 174.916 174.700 0.110 0.000 0.991 88 T CA -0.426 61.735 62.100 0.102 0.000 0.979 88 T CB 1.696 70.633 68.868 0.114 0.000 0.943 88 T HN 0.707 nan 8.240 nan 0.000 0.444 89 G N 0.771 109.654 108.800 0.138 0.000 2.410 89 G HA2 0.741 4.674 3.960 -0.046 0.000 0.330 89 G HA3 0.741 4.674 3.960 -0.046 0.000 0.330 89 G C -0.332 174.672 174.900 0.174 0.000 1.142 89 G CA -0.688 44.516 45.100 0.173 0.000 0.902 89 G HN 0.973 nan 8.290 nan 0.000 0.491 90 G N -1.220 107.700 108.800 0.201 0.000 2.645 90 G HA2 0.700 4.632 3.960 -0.046 0.000 0.292 90 G HA3 0.700 4.632 3.960 -0.046 0.000 0.292 90 G C -2.077 172.932 174.900 0.182 0.000 1.415 90 G CA -0.721 44.480 45.100 0.167 0.000 0.785 90 G HN 1.083 nan 8.290 nan 0.000 0.483 91 F N -0.215 119.652 119.950 -0.138 0.000 2.650 91 F HA 0.796 5.296 4.527 -0.044 0.000 0.310 91 F C -1.086 174.522 175.800 -0.320 0.000 1.112 91 F CA -0.878 56.877 58.000 -0.407 0.000 0.986 91 F CB 1.713 40.389 39.000 -0.540 0.000 1.285 91 F HN 0.577 nan 8.300 nan 0.000 0.440 92 R N 3.328 123.097 120.500 -1.218 0.000 2.740 92 R HA 0.372 4.684 4.340 -0.046 0.000 0.273 92 R C -1.612 174.077 176.300 -1.020 0.000 0.998 92 R CA -1.211 54.418 56.100 -0.784 0.000 0.900 92 R CB 2.379 32.357 30.300 -0.536 0.000 1.223 92 R HN 0.724 nan 8.270 nan 0.000 0.466 93 N N 1.561 119.970 118.700 -0.485 0.000 2.362 93 N HA 0.248 4.961 4.740 -0.046 0.000 0.298 93 N C -1.457 173.963 175.510 -0.149 0.000 1.048 93 N CA -0.261 52.639 53.050 -0.249 0.000 0.858 93 N CB 1.179 39.656 38.487 -0.017 0.000 1.218 93 N HN 0.426 nan 8.380 nan 0.000 0.488 94 Y N 0.648 120.853 120.300 -0.158 0.000 2.417 94 Y HA 0.374 4.894 4.550 -0.049 0.000 0.336 94 Y C 0.879 176.764 175.900 -0.026 0.000 0.961 94 Y CA -0.655 57.369 58.100 -0.126 0.000 1.215 94 Y CB 1.631 39.941 38.460 -0.249 0.000 1.120 94 Y HN 0.510 nan 8.280 nan 0.000 0.499 95 G N 3.760 112.619 108.800 0.100 0.000 2.428 95 G HA2 0.337 4.270 3.960 -0.046 0.000 0.320 95 G HA3 0.337 4.270 3.960 -0.046 0.000 0.320 95 G C -1.337 173.475 174.900 -0.147 0.000 1.098 95 G CA -0.251 44.865 45.100 0.027 0.000 0.984 95 G HN 0.459 nan 8.290 nan 0.000 0.444 96 Y N 1.552 121.676 120.300 -0.292 0.000 2.334 96 Y HA 0.376 4.898 4.550 -0.046 0.000 0.328 96 Y C 0.707 176.081 175.900 -0.876 0.000 1.130 96 Y CA -0.244 57.578 58.100 -0.464 0.000 1.163 96 Y CB 1.521 39.728 38.460 -0.422 0.000 1.207 96 Y HN 0.446 nan 8.280 nan 0.000 0.471 97 H N 4.187 122.814 119.070 -0.739 0.000 2.860 97 H HA 0.184 4.712 4.556 -0.047 0.000 0.312 97 H C -1.308 173.700 175.328 -0.532 0.000 0.995 97 H CA -0.769 54.880 56.048 -0.665 0.000 1.311 97 H CB 0.608 29.697 29.762 -1.122 0.000 1.478 97 H HN 0.651 nan 8.280 nan 0.000 0.508 98 Y N 1.412 121.726 120.300 0.024 0.000 2.304 98 Y HA 0.273 4.797 4.550 -0.043 0.000 0.327 98 Y C 0.648 176.612 175.900 0.105 0.000 1.209 98 Y CA -0.368 57.780 58.100 0.080 0.000 1.299 98 Y CB 1.140 39.633 38.460 0.055 0.000 1.249 98 Y HN 0.231 nan 8.280 nan 0.000 0.519 99 V N 2.839 122.909 119.914 0.260 0.000 2.577 99 V HA 0.125 4.218 4.120 -0.046 0.000 0.303 99 V C -0.268 175.928 176.094 0.169 0.000 1.042 99 V CA -1.376 61.044 62.300 0.199 0.000 0.872 99 V CB 1.662 33.601 31.823 0.192 0.000 0.998 99 V HN 0.934 nan 8.190 nan 0.000 0.423 100 D N 3.042 123.521 120.400 0.132 0.000 2.779 100 D HA -0.203 4.410 4.640 -0.046 0.000 0.223 100 D C 0.006 176.366 176.300 0.101 0.000 1.227 100 D CA 0.958 55.019 54.000 0.101 0.000 0.653 100 D CB -0.010 40.840 40.800 0.085 0.000 0.973 100 D HN 0.741 nan 8.370 nan 0.000 0.402 101 E N 1.313 121.578 120.200 0.110 0.000 2.182 101 E HA 0.383 4.706 4.350 -0.046 0.000 0.258 101 E C -2.244 174.364 176.600 0.014 0.000 0.879 101 E CA -1.705 54.736 56.400 0.069 0.000 0.754 101 E CB 1.420 31.187 29.700 0.112 0.000 1.162 101 E HN 0.125 nan 8.360 nan 0.000 0.419 102 P HA 0.151 nan 4.420 nan 0.000 0.271 102 P C 0.473 177.750 177.300 -0.039 0.000 1.226 102 P CA 0.174 63.270 63.100 -0.008 0.000 0.765 102 P CB 1.034 32.733 31.700 -0.002 0.000 0.835 103 G N 2.131 110.910 108.800 -0.035 0.000 2.147 103 G HA2 -0.225 3.708 3.960 -0.046 0.000 0.244 103 G HA3 -0.225 3.708 3.960 -0.046 0.000 0.244 103 G C -0.128 174.711 174.900 -0.103 0.000 1.005 103 G CA -0.092 44.976 45.100 -0.053 0.000 0.713 103 G HN 0.616 nan 8.290 nan 0.000 0.515 104 K N -0.946 119.382 120.400 -0.120 0.000 2.464 104 K HA 0.544 4.837 4.320 -0.046 0.000 0.253 104 K C -0.037 176.536 176.600 -0.046 0.000 0.933 104 K CA -0.601 55.546 56.287 -0.233 0.000 0.801 104 K CB 2.069 34.199 32.500 -0.618 0.000 1.271 104 K HN 0.032 nan 8.250 nan 0.000 0.430 105 D N -0.148 120.272 120.400 0.034 0.000 2.954 105 D HA 0.120 4.732 4.640 -0.046 0.000 0.266 105 D C -0.514 175.956 176.300 0.284 0.000 1.277 105 D CA 0.897 54.996 54.000 0.164 0.000 1.130 105 D CB 1.192 42.047 40.800 0.091 0.000 1.440 105 D HN 0.373 nan 8.370 nan 0.000 0.427 106 T N -0.469 114.211 114.554 0.211 0.000 2.868 106 T HA 0.826 5.149 4.350 -0.046 0.000 0.306 106 T C -1.748 173.044 174.700 0.152 0.000 1.224 106 T CA -0.083 62.079 62.100 0.103 0.000 1.012 106 T CB 1.815 70.672 68.868 -0.018 0.000 1.221 106 T HN 0.234 nan 8.240 nan 0.000 0.499 107 A N 2.202 125.082 122.820 0.099 0.000 2.608 107 A HA 0.801 5.093 4.320 -0.046 0.000 0.292 107 A C -1.859 175.766 177.584 0.069 0.000 1.066 107 A CA -0.906 51.193 52.037 0.104 0.000 0.676 107 A CB 1.387 20.488 19.000 0.168 0.000 1.277 107 A HN 0.752 nan 8.150 nan 0.000 0.413 108 N N 0.368 119.103 118.700 0.058 0.000 2.454 108 N HA 0.620 5.333 4.740 -0.046 0.000 0.291 108 N C -0.930 174.609 175.510 0.048 0.000 1.079 108 N CA -0.206 52.883 53.050 0.065 0.000 0.893 108 N CB 1.972 40.497 38.487 0.063 0.000 1.512 108 N HN 0.791 nan 8.380 nan 0.000 0.497 109 M N 1.720 121.342 119.600 0.036 0.000 2.326 109 M HA 0.477 4.930 4.480 -0.046 0.000 0.306 109 M C -1.541 174.740 176.300 -0.031 0.000 1.054 109 M CA -0.496 54.791 55.300 -0.021 0.000 0.922 109 M CB 1.405 33.911 32.600 -0.157 0.000 1.632 109 M HN 0.392 nan 8.290 nan 0.000 0.436 110 Q N 2.854 122.615 119.800 -0.066 0.000 2.204 110 Q HA 0.631 4.943 4.340 -0.046 0.000 0.254 110 Q C -1.053 174.693 176.000 -0.424 0.000 0.981 110 Q CA -0.498 55.120 55.803 -0.308 0.000 0.897 110 Q CB 1.762 30.336 28.738 -0.274 0.000 1.273 110 Q HN 0.642 nan 8.270 nan 0.000 0.464 111 R N 0.637 120.671 120.500 -0.776 0.000 2.538 111 R HA 0.425 4.737 4.340 -0.046 0.000 0.292 111 R C -1.770 174.103 176.300 -0.710 0.000 1.008 111 R CA -0.448 55.186 56.100 -0.777 0.000 0.896 111 R CB 0.930 30.737 30.300 -0.821 0.000 1.187 111 R HN 0.647 nan 8.270 nan 0.000 0.440 112 W N 4.675 125.859 121.300 -0.194 0.000 2.520 112 W HA 0.422 5.056 4.660 -0.043 0.000 0.323 112 W C -0.126 176.429 176.519 0.060 0.000 1.062 112 W CA -0.464 56.886 57.345 0.008 0.000 1.215 112 W CB 1.497 30.992 29.460 0.058 0.000 1.340 112 W HN 0.333 nan 8.180 nan 0.000 0.516 113 K N 3.279 123.862 120.400 0.305 0.000 2.422 113 K HA 0.746 5.039 4.320 -0.046 0.000 0.251 113 K C -1.848 174.847 176.600 0.157 0.000 0.933 113 K CA -0.886 55.526 56.287 0.210 0.000 0.798 113 K CB 2.252 34.919 32.500 0.279 0.000 1.238 113 K HN 0.491 nan 8.250 nan 0.000 0.428 114 I N 2.119 122.737 120.570 0.080 0.000 2.441 114 I HA 0.565 4.708 4.170 -0.046 0.000 0.295 114 I C -1.515 174.631 176.117 0.048 0.000 0.994 114 I CA -0.437 60.916 61.300 0.089 0.000 1.144 114 I CB 1.832 39.892 38.000 0.101 0.000 1.314 114 I HN 0.825 nan 8.210 nan 0.000 0.445 115 A N 8.955 131.824 122.820 0.081 0.000 2.569 115 A HA 0.719 5.012 4.320 -0.046 0.000 0.282 115 A C -2.859 174.807 177.584 0.136 0.000 1.165 115 A CA -1.214 50.886 52.037 0.105 0.000 0.747 115 A CB 0.468 19.502 19.000 0.057 0.000 1.215 115 A HN 0.472 nan 8.150 nan 0.000 0.431 116 P HA 0.369 nan 4.420 nan 0.000 0.270 116 P C -0.946 176.481 177.300 0.212 0.000 1.223 116 P CA 0.346 63.572 63.100 0.210 0.000 0.785 116 P CB 0.862 32.844 31.700 0.470 0.000 0.923 117 D N -0.144 120.268 120.400 0.020 0.000 2.859 117 D HA 0.636 5.249 4.640 -0.046 0.000 0.223 117 D C -1.456 174.869 176.300 0.043 0.000 1.218 117 D CA -0.766 53.235 54.000 0.002 0.000 0.850 117 D CB 0.973 41.738 40.800 -0.058 0.000 1.656 117 D HN 0.508 nan 8.370 nan 0.000 0.484 118 W N 0.888 122.178 121.300 -0.016 0.000 3.083 118 W HA 0.741 5.374 4.660 -0.044 0.000 0.333 118 W C -2.069 174.415 176.519 -0.058 0.000 1.217 118 W CA -0.842 56.500 57.345 -0.005 0.000 1.170 118 W CB 1.549 31.147 29.460 0.231 0.000 1.437 118 W HN 0.400 nan 8.180 nan 0.000 0.557 119 D N 1.477 121.972 120.400 0.158 0.000 2.990 119 D HA 0.495 5.108 4.640 -0.046 0.000 0.227 119 D C -1.834 174.666 176.300 0.334 0.000 1.249 119 D CA -0.424 53.641 54.000 0.108 0.000 0.891 119 D CB 2.449 43.238 40.800 -0.018 0.000 1.647 119 D HN 0.954 nan 8.370 nan 0.000 0.530 120 V N 1.699 121.867 119.914 0.425 0.000 2.686 120 V HA 0.581 4.674 4.120 -0.046 0.000 0.306 120 V C -0.874 175.411 176.094 0.318 0.000 1.065 120 V CA -0.940 61.655 62.300 0.491 0.000 0.894 120 V CB 1.833 34.011 31.823 0.591 0.000 1.004 120 V HN 0.558 nan 8.190 nan 0.000 0.424 121 K N 3.826 124.366 120.400 0.235 0.000 2.379 121 K HA 0.310 4.602 4.320 -0.046 0.000 0.284 121 K C -0.156 176.524 176.600 0.134 0.000 1.044 121 K CA -0.438 55.941 56.287 0.153 0.000 0.974 121 K CB 1.244 33.811 32.500 0.112 0.000 0.962 121 K HN 0.750 nan 8.250 nan 0.000 0.474 122 L N 3.088 124.384 121.223 0.122 0.000 2.269 122 L HA 0.103 4.415 4.340 -0.046 0.000 0.200 122 L C 0.994 177.902 176.870 0.064 0.000 1.069 122 L CA 1.209 56.105 54.840 0.095 0.000 0.804 122 L CB -0.119 42.006 42.059 0.109 0.000 0.987 122 L HN 0.992 nan 8.230 nan 0.000 0.468 123 T N -6.766 107.823 114.554 0.058 0.000 2.754 123 T HA 0.232 4.555 4.350 -0.046 0.000 0.296 123 T C 0.332 175.042 174.700 0.017 0.000 1.205 123 T CA -0.525 61.598 62.100 0.038 0.000 1.009 123 T CB 0.732 69.629 68.868 0.048 0.000 1.368 123 T HN -0.139 nan 8.240 nan 0.000 0.509 124 D N 0.506 120.907 120.400 0.001 0.000 2.203 124 D HA -0.081 4.531 4.640 -0.046 0.000 0.199 124 D C 1.003 177.261 176.300 -0.070 0.000 0.997 124 D CA 1.570 55.556 54.000 -0.023 0.000 0.863 124 D CB -0.009 40.778 40.800 -0.021 0.000 0.928 124 D HN 0.608 nan 8.370 nan 0.000 0.458 125 D N -1.022 119.313 120.400 -0.108 0.000 2.474 125 D HA 0.120 4.732 4.640 -0.046 0.000 0.213 125 D C 0.184 176.298 176.300 -0.309 0.000 1.120 125 D CA -0.236 53.592 54.000 -0.288 0.000 0.836 125 D CB 1.188 41.685 40.800 -0.505 0.000 1.019 125 D HN 0.125 nan 8.370 nan 0.000 0.507 126 L N 1.025 122.208 121.223 -0.066 0.000 2.386 126 L HA 0.477 4.790 4.340 -0.046 0.000 0.271 126 L C -1.084 175.841 176.870 0.091 0.000 0.993 126 L CA -0.407 54.475 54.840 0.071 0.000 0.819 126 L CB 1.827 44.008 42.059 0.205 0.000 1.294 126 L HN -0.296 nan 8.230 nan 0.000 0.414 127 R N 3.710 124.282 120.500 0.120 0.000 2.795 127 R HA 0.502 4.814 4.340 -0.046 0.000 0.275 127 R C -1.696 174.756 176.300 0.252 0.000 0.981 127 R CA -0.739 55.458 56.100 0.161 0.000 0.917 127 R CB 2.276 32.634 30.300 0.097 0.000 1.202 127 R HN 0.541 nan 8.270 nan 0.000 0.469 128 F N 3.052 123.089 119.950 0.144 0.000 2.415 128 F HA 0.436 4.936 4.527 -0.045 0.000 0.348 128 F C -0.929 174.998 175.800 0.212 0.000 1.119 128 F CA -0.635 57.476 58.000 0.186 0.000 1.069 128 F CB 0.870 40.004 39.000 0.223 0.000 1.124 128 F HN 0.613 nan 8.300 nan 0.000 0.472 129 N N 3.248 121.654 118.700 -0.490 0.000 2.455 129 N HA 0.908 5.620 4.740 -0.046 0.000 0.278 129 N C -0.794 174.120 175.510 -0.993 0.000 1.291 129 N CA -0.600 52.042 53.050 -0.681 0.000 0.780 129 N CB 1.909 40.173 38.487 -0.372 0.000 1.520 129 N HN 0.886 nan 8.380 nan 0.000 0.486 130 G N -1.976 105.963 108.800 -1.435 0.000 2.430 130 G HA2 0.534 4.467 3.960 -0.046 0.000 0.300 130 G HA3 0.534 4.467 3.960 -0.046 0.000 0.300 130 G C -2.123 171.914 174.900 -1.437 0.000 1.330 130 G CA -0.984 43.331 45.100 -1.308 0.000 0.813 130 G HN 0.727 nan 8.290 nan 0.000 0.487 131 W N -1.575 119.221 121.300 -0.840 0.000 2.961 131 W HA 0.835 5.466 4.660 -0.049 0.000 0.368 131 W C -2.049 174.392 176.519 -0.130 0.000 1.213 131 W CA -1.052 55.998 57.345 -0.493 0.000 1.173 131 W CB 1.390 30.690 29.460 -0.267 0.000 1.487 131 W HN 0.901 nan 8.180 nan 0.000 0.585 132 L N 1.896 123.361 121.223 0.403 0.000 2.545 132 L HA 0.604 4.917 4.340 -0.046 0.000 0.258 132 L C -1.394 175.709 176.870 0.389 0.000 0.942 132 L CA -0.216 54.808 54.840 0.305 0.000 0.855 132 L CB 2.067 44.319 42.059 0.322 0.000 1.374 132 L HN 0.602 nan 8.230 nan 0.000 0.411 133 S N 4.764 120.625 115.700 0.268 0.000 2.548 133 S HA 0.823 5.265 4.470 -0.046 0.000 0.286 133 S C -0.665 173.766 174.600 -0.280 0.000 1.098 133 S CA -0.666 57.496 58.200 -0.063 0.000 0.930 133 S CB 2.370 65.429 63.200 -0.236 0.000 1.070 133 S HN 0.634 nan 8.310 nan 0.000 0.480 134 M N 2.346 121.722 119.600 -0.373 0.000 2.326 134 M HA 0.520 4.972 4.480 -0.046 0.000 0.306 134 M C -1.857 174.241 176.300 -0.337 0.000 1.054 134 M CA -0.299 54.857 55.300 -0.240 0.000 0.922 134 M CB 1.735 34.325 32.600 -0.016 0.000 1.632 134 M HN 0.689 nan 8.290 nan 0.000 0.436 135 Y N 0.743 121.125 120.300 0.137 0.000 2.425 135 Y HA 0.624 5.148 4.550 -0.043 0.000 0.344 135 Y C -0.493 175.447 175.900 0.066 0.000 0.969 135 Y CA -1.077 57.069 58.100 0.077 0.000 1.052 135 Y CB 2.037 40.566 38.460 0.114 0.000 1.215 135 Y HN 0.423 nan 8.280 nan 0.000 0.451 136 K N 2.564 123.071 120.400 0.178 0.000 2.323 136 K HA 0.542 4.834 4.320 -0.046 0.000 0.259 136 K C -1.875 174.729 176.600 0.008 0.000 0.947 136 K CA -0.445 55.933 56.287 0.152 0.000 0.819 136 K CB 0.604 33.198 32.500 0.158 0.000 1.109 136 K HN 0.416 nan 8.250 nan 0.000 0.429 137 F N 2.253 122.258 119.950 0.090 0.000 2.399 137 F HA 0.500 4.999 4.527 -0.047 0.000 0.334 137 F C 1.033 176.862 175.800 0.049 0.000 1.097 137 F CA -0.134 57.875 58.000 0.016 0.000 1.076 137 F CB 2.011 40.962 39.000 -0.082 0.000 1.162 137 F HN 0.721 nan 8.300 nan 0.000 0.495 138 A N 2.423 125.354 122.820 0.185 0.000 1.995 138 A HA 0.164 4.457 4.320 -0.046 0.000 0.200 138 A C 1.262 178.915 177.584 0.116 0.000 1.566 138 A CA 0.370 52.509 52.037 0.170 0.000 0.895 138 A CB -0.278 18.878 19.000 0.260 0.000 1.046 138 A HN 0.761 nan 8.150 nan 0.000 0.523 139 N N -0.039 118.714 118.700 0.089 0.000 2.418 139 N HA 0.045 4.758 4.740 -0.046 0.000 0.199 139 N C -0.211 175.320 175.510 0.035 0.000 1.044 139 N CA 0.745 53.834 53.050 0.066 0.000 0.943 139 N CB 0.270 38.806 38.487 0.082 0.000 1.154 139 N HN 0.129 nan 8.380 nan 0.000 0.467 140 D N 1.275 121.680 120.400 0.009 0.000 2.881 140 D HA 0.133 4.745 4.640 -0.046 0.000 0.240 140 D C 0.964 177.250 176.300 -0.024 0.000 1.249 140 D CA 0.013 54.010 54.000 -0.006 0.000 0.839 140 D CB 0.082 40.876 40.800 -0.010 0.000 1.042 140 D HN 0.279 nan 8.370 nan 0.000 0.475 141 L N -0.113 121.108 121.223 -0.005 0.000 2.189 141 L HA -0.232 4.080 4.340 -0.046 0.000 0.214 141 L C 1.885 178.767 176.870 0.020 0.000 1.097 141 L CA 0.941 55.782 54.840 0.002 0.000 0.764 141 L CB -0.251 41.822 42.059 0.024 0.000 0.900 141 L HN 0.043 nan 8.230 nan 0.000 0.436 142 N N -0.979 117.732 118.700 0.019 0.000 2.300 142 N HA -0.126 4.587 4.740 -0.046 0.000 0.179 142 N C 1.947 177.463 175.510 0.010 0.000 1.016 142 N CA 1.542 54.614 53.050 0.037 0.000 0.876 142 N CB 0.026 38.533 38.487 0.034 0.000 0.979 142 N HN 0.332 nan 8.380 nan 0.000 0.432 143 T N -3.225 111.307 114.554 -0.036 0.000 2.976 143 T HA 0.038 4.360 4.350 -0.046 0.000 0.257 143 T C 1.924 176.568 174.700 -0.093 0.000 1.051 143 T CA 1.111 63.148 62.100 -0.105 0.000 1.141 143 T CB -0.565 68.207 68.868 -0.159 0.000 0.881 143 T HN -0.074 nan 8.240 nan 0.000 0.461 144 T N 0.418 114.923 114.554 -0.082 0.000 2.857 144 T HA 0.252 4.574 4.350 -0.046 0.000 0.266 144 T C 1.570 176.288 174.700 0.031 0.000 1.048 144 T CA 1.532 63.543 62.100 -0.149 0.000 1.139 144 T CB -1.010 67.701 68.868 -0.262 0.000 0.874 144 T HN 0.878 nan 8.240 nan 0.000 0.455 145 G N 0.117 108.963 108.800 0.077 0.000 2.153 145 G HA2 -0.248 3.685 3.960 -0.046 0.000 0.252 145 G HA3 -0.248 3.685 3.960 -0.046 0.000 0.252 145 G C -0.009 174.983 174.900 0.153 0.000 0.994 145 G CA 0.267 45.449 45.100 0.136 0.000 0.698 145 G HN 0.502 nan 8.290 nan 0.000 0.521 146 Y N 0.271 120.488 120.300 -0.138 0.000 2.334 146 Y HA 0.656 5.179 4.550 -0.046 0.000 0.325 146 Y C 0.881 176.670 175.900 -0.184 0.000 1.308 146 Y CA -0.362 57.595 58.100 -0.239 0.000 1.389 146 Y CB 1.038 39.169 38.460 -0.548 0.000 1.328 146 Y HN 0.438 nan 8.280 nan 0.000 0.532 147 A N 0.401 123.182 122.820 -0.064 0.000 2.312 147 A HA 0.347 4.640 4.320 -0.046 0.000 0.328 147 A C 0.386 177.917 177.584 -0.088 0.000 1.158 147 A CA -0.313 51.676 52.037 -0.080 0.000 0.821 147 A CB 0.209 19.154 19.000 -0.092 0.000 1.170 147 A HN 0.813 nan 8.150 nan 0.000 0.490 148 D N 0.218 120.583 120.400 -0.058 0.000 2.312 148 D HA 0.030 4.643 4.640 -0.046 0.000 0.211 148 D C 0.286 176.624 176.300 0.063 0.000 0.964 148 D CA 1.481 55.500 54.000 0.033 0.000 0.877 148 D CB -0.072 40.730 40.800 0.004 0.000 0.924 148 D HN 0.277 nan 8.370 nan 0.000 0.515 149 T N -0.779 113.681 114.554 -0.157 0.000 2.933 149 T HA 0.596 4.919 4.350 -0.046 0.000 0.305 149 T C -0.761 173.725 174.700 -0.356 0.000 1.092 149 T CA -1.081 60.847 62.100 -0.286 0.000 1.008 149 T CB 2.686 71.106 68.868 -0.746 0.000 1.102 149 T HN 0.369 nan 8.240 nan 0.000 0.469 150 R N 0.111 120.642 120.500 0.052 0.000 2.710 150 R HA 0.846 5.158 4.340 -0.046 0.000 0.270 150 R C -2.137 174.377 176.300 0.357 0.000 1.021 150 R CA -0.830 55.394 56.100 0.208 0.000 0.889 150 R CB 1.091 31.558 30.300 0.278 0.000 1.243 150 R HN 0.396 nan 8.270 nan 0.000 0.464 151 V N 0.678 120.792 119.914 0.332 0.000 2.864 151 V HA 0.625 4.718 4.120 -0.046 0.000 0.314 151 V C -0.645 175.561 176.094 0.187 0.000 1.073 151 V CA -0.689 61.740 62.300 0.215 0.000 0.956 151 V CB 1.735 33.664 31.823 0.177 0.000 1.023 151 V HN 0.905 nan 8.190 nan 0.000 0.435 152 E N 0.977 121.273 120.200 0.161 0.000 2.354 152 E HA 0.589 4.912 4.350 -0.046 0.000 0.283 152 E C -1.682 174.911 176.600 -0.012 0.000 0.938 152 E CA -0.336 56.127 56.400 0.105 0.000 0.777 152 E CB 2.536 32.483 29.700 0.410 0.000 1.222 152 E HN 0.730 nan 8.360 nan 0.000 0.423 153 T N 2.446 116.779 114.554 -0.369 0.000 2.900 153 T HA 0.436 4.758 4.350 -0.046 0.000 0.303 153 T C -1.835 172.416 174.700 -0.748 0.000 1.142 153 T CA -0.534 61.212 62.100 -0.591 0.000 1.007 153 T CB 1.682 70.426 68.868 -0.206 0.000 1.156 153 T HN 0.544 nan 8.240 nan 0.000 0.490 154 E N 1.473 121.065 120.200 -1.014 0.000 2.278 154 E HA 0.591 4.914 4.350 -0.046 0.000 0.272 154 E C -1.670 174.610 176.600 -0.533 0.000 0.890 154 E CA -0.564 55.505 56.400 -0.552 0.000 0.770 154 E CB 1.935 31.402 29.700 -0.388 0.000 1.212 154 E HN 0.568 nan 8.360 nan 0.000 0.415 155 T N 2.372 116.832 114.554 -0.157 0.000 3.193 155 T HA 0.721 5.044 4.350 -0.046 0.000 0.332 155 T C -0.729 174.058 174.700 0.145 0.000 1.208 155 T CA 0.314 62.365 62.100 -0.081 0.000 1.080 155 T CB 1.134 70.093 68.868 0.152 0.000 1.180 155 T HN 0.750 nan 8.240 nan 0.000 0.469 156 G N 2.845 111.709 108.800 0.107 0.000 2.450 156 G HA2 0.526 4.459 3.960 -0.046 0.000 0.273 156 G HA3 0.526 4.459 3.960 -0.046 0.000 0.273 156 G C -2.406 172.664 174.900 0.284 0.000 1.221 156 G CA -0.604 44.662 45.100 0.278 0.000 0.900 156 G HN 0.724 nan 8.290 nan 0.000 0.483 157 L N 0.672 122.043 121.223 0.247 0.000 2.342 157 L HA 0.721 5.034 4.340 -0.046 0.000 0.271 157 L C -0.076 176.897 176.870 0.172 0.000 1.008 157 L CA -0.684 54.297 54.840 0.235 0.000 0.818 157 L CB 1.878 44.069 42.059 0.221 0.000 1.296 157 L HN 0.702 nan 8.230 nan 0.000 0.427 158 Q N 2.283 122.174 119.800 0.152 0.000 2.310 158 Q HA 0.324 4.637 4.340 -0.046 0.000 0.270 158 Q C -2.020 174.062 176.000 0.137 0.000 1.025 158 Q CA -0.606 55.272 55.803 0.125 0.000 0.772 158 Q CB 1.657 30.426 28.738 0.053 0.000 1.253 158 Q HN 0.618 nan 8.270 nan 0.000 0.450 159 Y N 2.274 122.566 120.300 -0.013 0.000 2.331 159 Y HA 0.382 4.905 4.550 -0.046 0.000 0.338 159 Y C -0.789 175.006 175.900 -0.176 0.000 0.992 159 Y CA -0.325 57.685 58.100 -0.151 0.000 1.121 159 Y CB 1.815 40.097 38.460 -0.295 0.000 1.184 159 Y HN 0.489 nan 8.280 nan 0.000 0.469 160 T N 7.867 122.022 114.554 -0.664 0.000 2.743 160 T HA 0.193 4.516 4.350 -0.046 0.000 0.292 160 T C 0.520 174.921 174.700 -0.498 0.000 0.972 160 T CA -0.193 61.682 62.100 -0.375 0.000 0.967 160 T CB 0.260 68.998 68.868 -0.216 0.000 0.926 160 T HN 0.601 nan 8.240 nan 0.000 0.459 161 F N 2.283 122.191 119.950 -0.071 0.000 2.219 161 F HA 0.149 4.648 4.527 -0.046 0.000 0.294 161 F C 1.770 177.573 175.800 0.006 0.000 1.086 161 F CA 0.333 58.356 58.000 0.038 0.000 1.330 161 F CB 0.252 39.336 39.000 0.140 0.000 1.047 161 F HN 0.617 nan 8.300 nan 0.000 0.495 162 N N -1.126 117.696 118.700 0.203 0.000 3.517 162 N HA 0.046 4.759 4.740 -0.046 0.000 0.329 162 N C -0.181 175.377 175.510 0.080 0.000 1.569 162 N CA -0.416 52.699 53.050 0.108 0.000 0.852 162 N CB 0.623 39.178 38.487 0.115 0.000 1.955 162 N HN -0.186 nan 8.380 nan 0.000 0.555 163 E N -0.023 120.214 120.200 0.061 0.000 2.347 163 E HA 0.074 4.397 4.350 -0.046 0.000 0.196 163 E C 0.841 177.477 176.600 0.060 0.000 1.008 163 E CA 1.317 57.745 56.400 0.047 0.000 0.852 163 E CB -0.140 29.580 29.700 0.034 0.000 0.783 163 E HN 0.535 nan 8.360 nan 0.000 0.505 164 T N -0.526 114.074 114.554 0.077 0.000 3.023 164 T HA 0.207 4.529 4.350 -0.046 0.000 0.249 164 T C 0.274 175.034 174.700 0.099 0.000 1.050 164 T CA 0.068 62.215 62.100 0.079 0.000 1.088 164 T CB 0.577 69.485 68.868 0.067 0.000 0.946 164 T HN -0.112 nan 8.240 nan 0.000 0.480 165 V N 1.327 121.319 119.914 0.130 0.000 2.709 165 V HA 0.865 4.957 4.120 -0.046 0.000 0.308 165 V C -0.856 175.415 176.094 0.296 0.000 1.062 165 V CA -0.984 61.414 62.300 0.163 0.000 0.901 165 V CB 1.636 33.505 31.823 0.077 0.000 1.003 165 V HN 0.376 nan 8.190 nan 0.000 0.425 166 A N 3.981 126.982 122.820 0.303 0.000 2.566 166 A HA 0.986 5.279 4.320 -0.046 0.000 0.292 166 A C -1.885 175.932 177.584 0.389 0.000 1.112 166 A CA -0.586 51.671 52.037 0.367 0.000 0.707 166 A CB 1.998 21.106 19.000 0.180 0.000 1.302 166 A HN 0.947 nan 8.150 nan 0.000 0.409 167 L N 0.371 121.850 121.223 0.426 0.000 2.381 167 L HA 0.795 5.107 4.340 -0.046 0.000 0.268 167 L C -0.658 176.382 176.870 0.283 0.000 0.997 167 L CA -0.235 54.836 54.840 0.385 0.000 0.818 167 L CB 1.812 44.176 42.059 0.509 0.000 1.310 167 L HN 0.737 nan 8.230 nan 0.000 0.416 168 R N 4.145 124.812 120.500 0.279 0.000 2.513 168 R HA 0.713 5.026 4.340 -0.046 0.000 0.301 168 R C -1.383 175.095 176.300 0.296 0.000 0.968 168 R CA -0.896 55.350 56.100 0.244 0.000 0.872 168 R CB 2.163 32.571 30.300 0.179 0.000 1.177 168 R HN 0.558 nan 8.270 nan 0.000 0.444 169 V N 0.445 120.499 119.914 0.235 0.000 2.495 169 V HA 0.611 4.704 4.120 -0.046 0.000 0.298 169 V C -0.652 175.574 176.094 0.220 0.000 1.031 169 V CA -0.807 61.627 62.300 0.224 0.000 0.871 169 V CB 1.802 33.732 31.823 0.178 0.000 0.988 169 V HN 0.652 nan 8.190 nan 0.000 0.432 170 N N 2.854 121.693 118.700 0.232 0.000 2.265 170 N HA 0.405 5.117 4.740 -0.046 0.000 0.300 170 N C -1.527 174.122 175.510 0.231 0.000 1.148 170 N CA -0.393 52.785 53.050 0.214 0.000 0.772 170 N CB 2.539 41.136 38.487 0.184 0.000 1.434 170 N HN 0.961 nan 8.380 nan 0.000 0.481 171 Y N 1.216 121.583 120.300 0.112 0.000 2.313 171 Y HA 0.347 4.871 4.550 -0.043 0.000 0.332 171 Y C -1.044 174.915 175.900 0.099 0.000 1.071 171 Y CA -0.505 57.655 58.100 0.100 0.000 1.169 171 Y CB 0.598 39.107 38.460 0.081 0.000 1.192 171 Y HN 0.525 nan 8.280 nan 0.000 0.487 172 Y N 7.342 127.232 120.300 -0.684 0.000 2.409 172 Y HA 0.638 5.163 4.550 -0.042 0.000 0.343 172 Y C -2.031 173.470 175.900 -0.666 0.000 0.973 172 Y CA -1.186 56.604 58.100 -0.516 0.000 1.064 172 Y CB 1.412 39.732 38.460 -0.234 0.000 1.207 172 Y HN 0.778 nan 8.280 nan 0.000 0.452 173 L N 5.494 126.051 121.223 -1.110 0.000 2.422 173 L HA 0.598 4.911 4.340 -0.046 0.000 0.264 173 L C -1.688 174.709 176.870 -0.788 0.000 0.984 173 L CA -0.431 53.950 54.840 -0.764 0.000 0.819 173 L CB 2.117 43.964 42.059 -0.353 0.000 1.330 173 L HN 0.799 nan 8.230 nan 0.000 0.410 174 E N 4.309 124.256 120.200 -0.421 0.000 2.263 174 E HA 0.461 4.784 4.350 -0.046 0.000 0.268 174 E C -1.539 174.945 176.600 -0.192 0.000 0.884 174 E CA -0.805 55.520 56.400 -0.126 0.000 0.766 174 E CB 1.617 31.444 29.700 0.212 0.000 1.196 174 E HN 0.500 nan 8.360 nan 0.000 0.416 175 R N 2.098 122.438 120.500 -0.266 0.000 2.561 175 R HA 0.479 4.791 4.340 -0.046 0.000 0.297 175 R C -0.634 175.363 176.300 -0.504 0.000 0.969 175 R CA -0.722 55.084 56.100 -0.490 0.000 0.879 175 R CB 2.131 32.314 30.300 -0.195 0.000 1.178 175 R HN 0.604 nan 8.270 nan 0.000 0.445 176 G N 3.083 111.252 108.800 -1.051 0.000 2.416 176 G HA2 0.673 4.605 3.960 -0.046 0.000 0.324 176 G HA3 0.673 4.605 3.960 -0.046 0.000 0.324 176 G C -0.961 173.887 174.900 -0.086 0.000 1.194 176 G CA -0.357 44.457 45.100 -0.478 0.000 0.922 176 G HN 0.432 nan 8.290 nan 0.000 0.467 177 F N -0.538 119.320 119.950 -0.154 0.000 2.678 177 F HA 0.536 5.035 4.527 -0.047 0.000 0.308 177 F C -1.129 174.650 175.800 -0.035 0.000 1.118 177 F CA -1.878 56.069 58.000 -0.087 0.000 0.959 177 F CB 1.224 40.184 39.000 -0.068 0.000 1.305 177 F HN 0.245 nan 8.300 nan 0.000 0.443 178 N N 2.961 121.664 118.700 0.005 0.000 2.426 178 N HA 0.320 5.033 4.740 -0.046 0.000 0.257 178 N C 0.269 175.800 175.510 0.035 0.000 1.002 178 N CA -0.382 52.631 53.050 -0.061 0.000 0.942 178 N CB 1.947 40.398 38.487 -0.060 0.000 1.112 178 N HN 0.834 nan 8.380 nan 0.000 0.499 179 M N -0.279 119.318 119.600 -0.005 0.000 2.562 179 M HA -0.033 4.420 4.480 -0.046 0.000 0.257 179 M C 0.258 176.579 176.300 0.035 0.000 1.099 179 M CA 0.763 56.105 55.300 0.069 0.000 1.099 179 M CB 0.095 32.736 32.600 0.068 0.000 1.427 179 M HN 0.293 nan 8.290 nan 0.000 0.489 180 D N 0.637 121.041 120.400 0.007 0.000 2.359 180 D HA 0.041 4.653 4.640 -0.046 0.000 0.230 180 D C -0.140 176.153 176.300 -0.013 0.000 1.118 180 D CA 0.014 54.015 54.000 0.001 0.000 0.844 180 D CB 1.041 41.840 40.800 -0.002 0.000 1.059 180 D HN -0.030 nan 8.370 nan 0.000 0.493 181 D N 1.525 121.920 120.400 -0.009 0.000 2.378 181 D HA -0.128 4.484 4.640 -0.046 0.000 0.227 181 D C 1.598 177.876 176.300 -0.038 0.000 1.012 181 D CA 0.728 54.713 54.000 -0.025 0.000 0.905 181 D CB 0.276 41.067 40.800 -0.016 0.000 0.895 181 D HN 0.344 nan 8.370 nan 0.000 0.532 182 S N -1.205 114.479 115.700 -0.026 0.000 2.603 182 S HA 0.040 4.482 4.470 -0.046 0.000 0.229 182 S C 0.754 175.327 174.600 -0.045 0.000 0.972 182 S CA -0.204 57.984 58.200 -0.021 0.000 0.935 182 S CB 0.074 63.273 63.200 -0.001 0.000 0.769 182 S HN 0.119 nan 8.310 nan 0.000 0.536 183 R N -0.442 120.007 120.500 -0.085 0.000 2.930 183 R HA 0.697 5.010 4.340 -0.046 0.000 0.257 183 R C -0.155 175.998 176.300 -0.244 0.000 1.107 183 R CA -0.901 55.102 56.100 -0.163 0.000 0.999 183 R CB 0.705 30.943 30.300 -0.104 0.000 1.209 183 R HN 0.066 nan 8.270 nan 0.000 0.486 184 N N -0.805 117.655 118.700 -0.401 0.000 2.457 184 N HA -0.158 4.554 4.740 -0.046 0.000 0.235 184 N C -0.934 174.041 175.510 -0.890 0.000 1.657 184 N CA 0.142 52.665 53.050 -0.878 0.000 3.296 184 N CB -0.978 36.822 38.487 -1.144 0.000 1.509 184 N HN 0.576 nan 8.380 nan 0.000 1.132 185 N N 1.569 120.042 118.700 -0.377 0.000 2.492 185 N HA 0.348 5.061 4.740 -0.046 0.000 0.262 185 N C 0.834 176.342 175.510 -0.002 0.000 1.202 185 N CA 1.118 54.149 53.050 -0.032 0.000 0.926 185 N CB 0.320 38.888 38.487 0.134 0.000 1.078 185 N HN 0.583 nan 8.380 nan 0.000 0.454 186 G N 1.136 110.024 108.800 0.148 0.000 2.305 186 G HA2 -0.318 3.614 3.960 -0.046 0.000 0.287 186 G HA3 -0.318 3.614 3.960 -0.046 0.000 0.287 186 G C -0.257 174.673 174.900 0.050 0.000 1.036 186 G CA 0.161 45.381 45.100 0.200 0.000 0.887 186 G HN 0.644 nan 8.290 nan 0.000 0.505 187 E N -0.993 119.182 120.200 -0.041 0.000 2.366 187 E HA 0.641 4.963 4.350 -0.046 0.000 0.266 187 E C 0.256 176.780 176.600 -0.127 0.000 1.051 187 E CA 0.140 56.520 56.400 -0.033 0.000 0.884 187 E CB 0.589 30.337 29.700 0.081 0.000 1.006 187 E HN 0.813 nan 8.360 nan 0.000 0.417 188 F N -1.169 118.490 119.950 -0.485 0.000 2.744 188 F HA 0.589 5.093 4.527 -0.038 0.000 0.311 188 F C -1.271 173.833 175.800 -1.161 0.000 1.144 188 F CA -0.944 56.496 58.000 -0.933 0.000 0.938 188 F CB 1.448 40.083 39.000 -0.607 0.000 1.292 188 F HN 0.285 nan 8.300 nan 0.000 0.444 189 S N 0.977 115.844 115.700 -1.389 0.000 2.614 189 S HA 0.724 5.166 4.470 -0.046 0.000 0.275 189 S C -1.691 172.629 174.600 -0.467 0.000 1.161 189 S CA -0.238 57.402 58.200 -0.934 0.000 0.969 189 S CB 1.820 64.394 63.200 -1.042 0.000 1.059 189 S HN 0.935 nan 8.310 nan 0.000 0.482 190 T N 4.782 119.238 114.554 -0.162 0.000 2.812 190 T HA 0.555 4.877 4.350 -0.046 0.000 0.282 190 T C -1.212 173.447 174.700 -0.068 0.000 0.990 190 T CA -0.526 61.545 62.100 -0.048 0.000 0.960 190 T CB 1.456 70.396 68.868 0.120 0.000 0.948 190 T HN 0.692 nan 8.240 nan 0.000 0.438 191 Q N 2.252 122.025 119.800 -0.045 0.000 2.347 191 Q HA 0.602 4.915 4.340 -0.046 0.000 0.271 191 Q C -0.993 174.996 176.000 -0.018 0.000 1.064 191 Q CA -0.882 54.872 55.803 -0.081 0.000 0.800 191 Q CB 2.897 31.631 28.738 -0.006 0.000 1.304 191 Q HN 0.586 nan 8.270 nan 0.000 0.438 192 E N 1.308 121.476 120.200 -0.054 0.000 2.408 192 E HA 0.474 4.796 4.350 -0.046 0.000 0.275 192 E C -1.331 175.274 176.600 0.008 0.000 0.935 192 E CA -0.941 55.475 56.400 0.027 0.000 0.775 192 E CB 2.663 32.404 29.700 0.067 0.000 1.277 192 E HN 0.554 nan 8.360 nan 0.000 0.455 193 I N -0.337 120.276 120.570 0.072 0.000 2.392 193 I HA 0.437 4.580 4.170 -0.046 0.000 0.295 193 I C -0.862 175.289 176.117 0.057 0.000 0.985 193 I CA -0.301 61.059 61.300 0.100 0.000 1.221 193 I CB 0.764 38.848 38.000 0.141 0.000 1.366 193 I HN 0.316 nan 8.210 nan 0.000 0.467 194 R N 6.184 126.718 120.500 0.056 0.000 2.562 194 R HA 0.867 5.180 4.340 -0.046 0.000 0.298 194 R C -1.098 175.182 176.300 -0.033 0.000 0.961 194 R CA -1.019 55.048 56.100 -0.054 0.000 0.881 194 R CB 1.723 31.972 30.300 -0.086 0.000 1.159 194 R HN 0.818 nan 8.270 nan 0.000 0.450 195 A N 2.686 125.404 122.820 -0.169 0.000 2.414 195 A HA 0.765 5.057 4.320 -0.046 0.000 0.306 195 A C -1.644 175.855 177.584 -0.141 0.000 1.054 195 A CA -0.684 51.352 52.037 -0.001 0.000 0.724 195 A CB 1.276 20.322 19.000 0.077 0.000 1.267 195 A HN 0.645 nan 8.150 nan 0.000 0.418 196 Y N 0.244 120.635 120.300 0.152 0.000 2.457 196 Y HA 0.588 5.110 4.550 -0.047 0.000 0.343 196 Y C -0.473 175.531 175.900 0.173 0.000 0.994 196 Y CA -0.781 57.425 58.100 0.175 0.000 1.031 196 Y CB 2.295 40.817 38.460 0.103 0.000 1.246 196 Y HN 0.536 nan 8.280 nan 0.000 0.449 197 L N 6.305 127.723 121.223 0.325 0.000 2.502 197 L HA 0.569 4.882 4.340 -0.046 0.000 0.247 197 L C -2.752 174.261 176.870 0.240 0.000 1.180 197 L CA -2.082 52.910 54.840 0.253 0.000 0.956 197 L CB 0.639 42.809 42.059 0.184 0.000 1.282 197 L HN 0.254 nan 8.230 nan 0.000 0.470 198 P HA 0.153 nan 4.420 nan 0.000 0.271 198 P C -1.054 176.349 177.300 0.171 0.000 1.220 198 P CA 0.283 63.504 63.100 0.201 0.000 0.768 198 P CB 0.823 32.611 31.700 0.147 0.000 0.848 199 L N 3.118 124.444 121.223 0.171 0.000 2.365 199 L HA 0.536 4.848 4.340 -0.046 0.000 0.273 199 L C 0.202 177.153 176.870 0.134 0.000 1.000 199 L CA -0.375 54.550 54.840 0.141 0.000 0.819 199 L CB 2.174 44.315 42.059 0.136 0.000 1.284 199 L HN 0.224 nan 8.230 nan 0.000 0.418 200 T N 4.464 119.084 114.554 0.109 0.000 2.864 200 T HA 0.480 4.803 4.350 -0.046 0.000 0.299 200 T C -0.862 173.892 174.700 0.091 0.000 1.011 200 T CA -0.333 61.823 62.100 0.094 0.000 0.975 200 T CB 1.384 70.293 68.868 0.069 0.000 0.962 200 T HN 0.181 nan 8.240 nan 0.000 0.448 201 L N 3.700 124.993 121.223 0.117 0.000 2.471 201 L HA 0.561 4.874 4.340 -0.046 0.000 0.263 201 L C 0.907 177.869 176.870 0.153 0.000 0.985 201 L CA 0.728 55.641 54.840 0.121 0.000 0.868 201 L CB 0.216 42.347 42.059 0.119 0.000 1.203 201 L HN 0.960 nan 8.230 nan 0.000 0.429 202 G N 5.463 114.310 108.800 0.079 0.000 2.591 202 G HA2 -0.386 3.547 3.960 -0.046 0.000 0.298 202 G HA3 -0.386 3.547 3.960 -0.046 0.000 0.298 202 G C 0.739 175.598 174.900 -0.069 0.000 1.195 202 G CA 0.519 45.640 45.100 0.034 0.000 0.989 202 G HN 0.583 nan 8.290 nan 0.000 0.551 203 N N 1.821 120.389 118.700 -0.219 0.000 2.461 203 N HA 0.114 4.826 4.740 -0.046 0.000 0.188 203 N C 0.295 175.416 175.510 -0.649 0.000 1.134 203 N CA 0.706 53.411 53.050 -0.576 0.000 0.878 203 N CB -0.078 37.803 38.487 -1.011 0.000 0.972 203 N HN 0.639 nan 8.380 nan 0.000 0.456 204 H N -0.867 118.135 119.070 -0.113 0.000 2.459 204 H HA 0.421 4.949 4.556 -0.047 0.000 0.332 204 H C -0.319 174.983 175.328 -0.043 0.000 1.094 204 H CA -0.405 55.619 56.048 -0.040 0.000 1.224 204 H CB 1.161 31.018 29.762 0.157 0.000 1.449 204 H HN -0.164 nan 8.280 nan 0.000 0.484 205 S N 2.538 118.237 115.700 -0.001 0.000 2.552 205 S HA 0.410 4.853 4.470 -0.046 0.000 0.314 205 S C -0.784 173.902 174.600 0.142 0.000 1.099 205 S CA -0.836 57.424 58.200 0.099 0.000 1.070 205 S CB 1.598 64.880 63.200 0.137 0.000 0.998 205 S HN 0.441 nan 8.310 nan 0.000 0.474 206 V N 3.175 123.238 119.914 0.248 0.000 2.487 206 V HA 0.840 4.933 4.120 -0.046 0.000 0.298 206 V C -0.568 175.721 176.094 0.325 0.000 1.028 206 V CA -0.100 62.390 62.300 0.317 0.000 0.860 206 V CB 1.638 33.654 31.823 0.322 0.000 0.991 206 V HN 0.961 nan 8.190 nan 0.000 0.427 207 T N 7.584 122.395 114.554 0.429 0.000 2.930 207 T HA 0.632 4.955 4.350 -0.046 0.000 0.313 207 T C -3.023 171.937 174.700 0.434 0.000 1.019 207 T CA -1.839 60.509 62.100 0.414 0.000 1.004 207 T CB 1.760 70.874 68.868 0.411 0.000 0.987 207 T HN 0.598 nan 8.240 nan 0.000 0.456 208 P HA 0.342 nan 4.420 nan 0.000 0.276 208 P C -1.274 176.182 177.300 0.260 0.000 1.230 208 P CA -0.043 63.175 63.100 0.196 0.000 0.776 208 P CB 0.001 31.784 31.700 0.137 0.000 0.888 209 Y N -1.210 119.150 120.300 0.100 0.000 2.655 209 Y HA 0.864 5.382 4.550 -0.053 0.000 0.336 209 Y C -0.870 174.996 175.900 -0.057 0.000 1.154 209 Y CA -1.129 56.946 58.100 -0.042 0.000 1.055 209 Y CB 1.168 39.532 38.460 -0.159 0.000 1.295 209 Y HN 0.416 nan 8.280 nan 0.000 0.465 210 T N 0.834 115.448 114.554 0.100 0.000 2.889 210 T HA 0.619 4.942 4.350 -0.046 0.000 0.315 210 T C -1.825 172.899 174.700 0.040 0.000 1.291 210 T CA -0.986 61.160 62.100 0.077 0.000 1.028 210 T CB 1.316 70.219 68.868 0.058 0.000 1.235 210 T HN 0.837 nan 8.240 nan 0.000 0.491 211 R N 2.962 123.506 120.500 0.073 0.000 2.437 211 R HA 0.645 4.958 4.340 -0.046 0.000 0.310 211 R C -0.859 175.482 176.300 0.069 0.000 0.955 211 R CA -0.782 55.336 56.100 0.030 0.000 0.851 211 R CB 1.685 31.991 30.300 0.010 0.000 1.161 211 R HN 0.497 nan 8.270 nan 0.000 0.446 212 I N 1.600 122.206 120.570 0.060 0.000 2.339 212 I HA 0.247 4.390 4.170 -0.046 0.000 0.290 212 I C 0.932 177.096 176.117 0.079 0.000 0.994 212 I CA -0.412 60.933 61.300 0.074 0.000 1.191 212 I CB 1.916 39.954 38.000 0.065 0.000 1.343 212 I HN 0.686 nan 8.210 nan 0.000 0.458 213 G N 5.346 114.203 108.800 0.094 0.000 2.305 213 G HA2 0.224 4.156 3.960 -0.046 0.000 0.243 213 G HA3 0.224 4.156 3.960 -0.046 0.000 0.243 213 G C 0.436 175.383 174.900 0.078 0.000 1.288 213 G CA -0.160 44.993 45.100 0.088 0.000 0.901 213 G HN 0.454 nan 8.290 nan 0.000 0.516 214 L N 1.250 122.517 121.223 0.073 0.000 2.356 214 L HA 0.411 4.724 4.340 -0.046 0.000 0.193 214 L C 0.646 177.563 176.870 0.077 0.000 1.087 214 L CA 1.175 56.066 54.840 0.085 0.000 0.817 214 L CB -0.269 41.858 42.059 0.115 0.000 1.035 214 L HN 0.687 nan 8.230 nan 0.000 0.482 215 D N -1.291 119.149 120.400 0.066 0.000 2.836 215 D HA 0.466 5.078 4.640 -0.046 0.000 0.215 215 D C -1.000 175.321 176.300 0.035 0.000 1.255 215 D CA -0.472 53.572 54.000 0.074 0.000 0.822 215 D CB 1.524 42.386 40.800 0.105 0.000 1.656 215 D HN 0.013 nan 8.370 nan 0.000 0.511 216 R N 3.681 124.212 120.500 0.052 0.000 2.536 216 R HA 0.580 4.893 4.340 -0.046 0.000 0.269 216 R C -1.594 174.754 176.300 0.080 0.000 1.113 216 R CA -0.716 55.358 56.100 -0.043 0.000 0.948 216 R CB 0.998 31.219 30.300 -0.133 0.000 1.237 216 R HN 0.555 nan 8.270 nan 0.000 0.441 217 W N 1.595 122.897 121.300 0.005 0.000 3.075 217 W HA 0.675 5.309 4.660 -0.043 0.000 0.334 217 W C -1.572 174.946 176.519 -0.002 0.000 1.243 217 W CA -0.912 56.405 57.345 -0.047 0.000 1.170 217 W CB 1.180 30.576 29.460 -0.105 0.000 1.452 217 W HN 0.718 nan 8.180 nan 0.000 0.572 218 S N -0.237 115.657 115.700 0.323 0.000 2.697 218 S HA 0.555 4.998 4.470 -0.046 0.000 0.289 218 S C -1.154 173.444 174.600 -0.003 0.000 1.149 218 S CA -0.913 57.240 58.200 -0.077 0.000 0.850 218 S CB 2.526 65.588 63.200 -0.231 0.000 1.151 218 S HN 0.625 nan 8.310 nan 0.000 0.491 219 N N -0.303 118.187 118.700 -0.351 0.000 2.635 219 N HA 0.189 4.902 4.740 -0.046 0.000 0.252 219 N C -0.745 174.797 175.510 0.053 0.000 1.589 219 N CA -0.346 52.678 53.050 -0.043 0.000 0.828 219 N CB 0.393 38.951 38.487 0.118 0.000 1.403 219 N HN 0.800 nan 8.380 nan 0.000 0.518 220 W N 0.186 121.647 121.300 0.269 0.000 2.519 220 W HA -0.007 4.631 4.660 -0.037 0.000 0.266 220 W C 1.468 178.086 176.519 0.165 0.000 1.253 220 W CA 0.177 57.656 57.345 0.222 0.000 1.274 220 W CB 0.083 29.619 29.460 0.127 0.000 1.114 220 W HN 0.358 nan 8.180 nan 0.000 0.596 221 D N 0.119 120.691 120.400 0.287 0.000 2.427 221 D HA -0.108 4.505 4.640 -0.046 0.000 0.224 221 D C 1.601 177.890 176.300 -0.019 0.000 1.157 221 D CA -0.409 53.644 54.000 0.088 0.000 0.828 221 D CB -1.604 39.251 40.800 0.091 0.000 0.974 221 D HN 0.421 nan 8.370 nan 0.000 0.498 222 W N 0.706 122.048 121.300 0.071 0.000 2.313 222 W HA -0.282 4.350 4.660 -0.048 0.000 0.293 222 W C 1.213 177.750 176.519 0.031 0.000 1.216 222 W CA 0.992 58.358 57.345 0.036 0.000 1.223 222 W CB -0.924 28.553 29.460 0.029 0.000 1.138 222 W HN 0.151 nan 8.180 nan 0.000 0.535 223 Q N 1.018 120.164 119.800 -1.089 0.000 2.230 223 Q HA -0.125 4.188 4.340 -0.046 0.000 0.202 223 Q C 1.629 177.395 176.000 -0.389 0.000 0.963 223 Q CA 2.235 57.405 55.803 -1.054 0.000 0.866 223 Q CB -0.367 27.635 28.738 -1.226 0.000 0.931 223 Q HN 0.249 nan 8.270 nan 0.000 0.452 224 D N -0.930 119.313 120.400 -0.261 0.000 2.422 224 D HA 0.029 4.641 4.640 -0.046 0.000 0.218 224 D C -0.371 175.899 176.300 -0.050 0.000 1.047 224 D CA 0.446 54.373 54.000 -0.122 0.000 0.885 224 D CB 0.444 41.184 40.800 -0.099 0.000 1.035 224 D HN 0.224 nan 8.370 nan 0.000 0.502 225 D N 0.692 121.077 120.400 -0.026 0.000 2.346 225 D HA 0.150 4.763 4.640 -0.046 0.000 0.255 225 D C 0.593 176.934 176.300 0.069 0.000 1.276 225 D CA -0.330 53.683 54.000 0.021 0.000 0.941 225 D CB 0.701 41.515 40.800 0.024 0.000 1.199 225 D HN -0.140 nan 8.370 nan 0.000 0.537 226 I N 1.664 122.284 120.570 0.083 0.000 2.676 226 I HA 0.008 4.151 4.170 -0.046 0.000 0.259 226 I C 0.594 176.751 176.117 0.067 0.000 1.194 226 I CA 0.625 62.008 61.300 0.138 0.000 1.473 226 I CB 0.132 38.210 38.000 0.131 0.000 1.096 226 I HN 0.418 nan 8.210 nan 0.000 0.443 227 E N 1.156 121.365 120.200 0.015 0.000 2.392 227 E HA 0.129 4.451 4.350 -0.046 0.000 0.259 227 E C -0.151 176.418 176.600 -0.052 0.000 1.108 227 E CA -0.371 56.001 56.400 -0.047 0.000 0.916 227 E CB 0.811 30.477 29.700 -0.057 0.000 0.989 227 E HN 0.219 nan 8.360 nan 0.000 0.432 228 R N 1.462 121.875 120.500 -0.145 0.000 2.459 228 R HA 0.099 4.412 4.340 -0.046 0.000 0.281 228 R C -0.455 175.797 176.300 -0.079 0.000 1.050 228 R CA -0.403 55.610 56.100 -0.145 0.000 1.055 228 R CB 0.658 30.672 30.300 -0.476 0.000 1.045 228 R HN 0.332 nan 8.270 nan 0.000 0.495 229 E N 1.184 121.379 120.200 -0.008 0.000 2.197 229 E HA 0.330 4.653 4.350 -0.046 0.000 0.281 229 E C 0.081 176.539 176.600 -0.236 0.000 0.995 229 E CA -0.647 55.709 56.400 -0.072 0.000 0.808 229 E CB 1.559 31.262 29.700 0.005 0.000 1.093 229 E HN 0.723 nan 8.360 nan 0.000 0.394 230 G N 2.172 110.819 108.800 -0.255 0.000 2.462 230 G HA2 0.539 4.472 3.960 -0.046 0.000 0.319 230 G HA3 0.539 4.472 3.960 -0.046 0.000 0.319 230 G C -0.569 174.075 174.900 -0.427 0.000 1.171 230 G CA -0.331 44.625 45.100 -0.239 0.000 0.920 230 G HN 0.462 nan 8.290 nan 0.000 0.499 231 H N -0.593 118.536 119.070 0.099 0.000 3.017 231 H HA 0.394 4.927 4.556 -0.039 0.000 0.346 231 H C -1.618 173.727 175.328 0.027 0.000 1.286 231 H CA -0.668 55.416 56.048 0.060 0.000 1.120 231 H CB 2.455 32.129 29.762 -0.147 0.000 1.860 231 H HN 0.477 nan 8.280 nan 0.000 0.542 232 D N 0.908 121.479 120.400 0.285 0.000 2.620 232 D HA 0.377 4.989 4.640 -0.046 0.000 0.252 232 D C -1.023 175.602 176.300 0.541 0.000 1.207 232 D CA -0.181 53.975 54.000 0.259 0.000 0.884 232 D CB 1.244 42.157 40.800 0.189 0.000 1.262 232 D HN 0.074 nan 8.370 nan 0.000 0.552 233 F N 1.789 121.761 119.950 0.036 0.000 2.520 233 F HA 0.535 5.041 4.527 -0.036 0.000 0.322 233 F C 0.186 176.021 175.800 0.058 0.000 1.103 233 F CA -1.043 56.965 58.000 0.013 0.000 0.926 233 F CB 1.585 40.549 39.000 -0.061 0.000 1.154 233 F HN 0.155 nan 8.300 nan 0.000 0.453 234 N N 2.185 121.060 118.700 0.292 0.000 2.260 234 N HA 0.434 5.147 4.740 -0.046 0.000 0.293 234 N C -1.311 174.415 175.510 0.361 0.000 1.058 234 N CA -0.688 52.527 53.050 0.276 0.000 0.824 234 N CB 3.511 42.120 38.487 0.203 0.000 1.551 234 N HN 0.586 nan 8.380 nan 0.000 0.475 235 R N 1.023 121.681 120.500 0.264 0.000 2.686 235 R HA 0.631 4.944 4.340 -0.046 0.000 0.283 235 R C -1.154 175.280 176.300 0.224 0.000 0.978 235 R CA -0.701 55.521 56.100 0.204 0.000 0.897 235 R CB 1.613 31.974 30.300 0.102 0.000 1.192 235 R HN 0.405 nan 8.270 nan 0.000 0.457 236 V N 0.141 120.172 119.914 0.196 0.000 2.914 236 V HA 1.028 5.120 4.120 -0.046 0.000 0.314 236 V C -0.468 175.504 176.094 -0.203 0.000 1.084 236 V CA -0.237 62.090 62.300 0.044 0.000 0.963 236 V CB 1.730 33.665 31.823 0.186 0.000 1.025 236 V HN 0.918 nan 8.190 nan 0.000 0.432 237 G N 1.693 110.102 108.800 -0.652 0.000 2.645 237 G HA2 0.690 4.622 3.960 -0.046 0.000 0.292 237 G HA3 0.690 4.622 3.960 -0.046 0.000 0.292 237 G C -2.243 172.273 174.900 -0.639 0.000 1.415 237 G CA -0.705 43.974 45.100 -0.703 0.000 0.785 237 G HN 1.317 nan 8.290 nan 0.000 0.483 238 L N -0.021 121.120 121.223 -0.136 0.000 2.438 238 L HA 0.818 5.131 4.340 -0.046 0.000 0.270 238 L C -1.677 175.441 176.870 0.414 0.000 0.972 238 L CA -0.846 54.082 54.840 0.147 0.000 0.831 238 L CB 1.853 44.009 42.059 0.162 0.000 1.273 238 L HN 0.541 nan 8.230 nan 0.000 0.405 239 F N 5.238 125.418 119.950 0.385 0.000 2.443 239 F HA 0.553 5.049 4.527 -0.051 0.000 0.335 239 F C -1.561 174.452 175.800 0.355 0.000 1.104 239 F CA -0.423 57.811 58.000 0.389 0.000 1.013 239 F CB 1.161 40.393 39.000 0.387 0.000 1.136 239 F HN 0.536 nan 8.300 nan 0.000 0.470 240 Y N 4.732 124.686 120.300 -0.578 0.000 2.391 240 Y HA 0.730 5.251 4.550 -0.049 0.000 0.341 240 Y C -0.632 174.890 175.900 -0.631 0.000 0.965 240 Y CA -0.710 57.151 58.100 -0.398 0.000 1.067 240 Y CB 1.825 40.216 38.460 -0.114 0.000 1.199 240 Y HN 0.808 nan 8.280 nan 0.000 0.450 241 G N 3.572 111.786 108.800 -0.976 0.000 2.642 241 G HA2 0.479 4.412 3.960 -0.046 0.000 0.293 241 G HA3 0.479 4.412 3.960 -0.046 0.000 0.293 241 G C -2.742 171.736 174.900 -0.703 0.000 1.341 241 G CA -0.837 43.863 45.100 -0.667 0.000 0.916 241 G HN 0.645 nan 8.290 nan 0.000 0.474 242 Y N 0.712 120.715 120.300 -0.496 0.000 2.401 242 Y HA 0.509 5.031 4.550 -0.047 0.000 0.330 242 Y C -1.539 174.170 175.900 -0.318 0.000 1.071 242 Y CA -0.937 56.871 58.100 -0.486 0.000 1.049 242 Y CB 2.401 40.575 38.460 -0.476 0.000 1.239 242 Y HN 0.589 nan 8.280 nan 0.000 0.437 243 D N 3.867 123.775 120.400 -0.820 0.000 2.168 243 D HA 0.249 4.861 4.640 -0.046 0.000 0.246 243 D C -0.806 175.109 176.300 -0.642 0.000 1.050 243 D CA -0.160 53.558 54.000 -0.469 0.000 0.857 243 D CB 0.874 41.478 40.800 -0.326 0.000 1.169 243 D HN 0.489 nan 8.370 nan 0.000 0.453 244 F N 1.208 121.066 119.950 -0.153 0.000 2.684 244 F HA 0.213 4.711 4.527 -0.048 0.000 0.298 244 F C 0.604 176.422 175.800 0.031 0.000 1.120 244 F CA -0.274 57.727 58.000 0.002 0.000 1.332 244 F CB 0.407 39.494 39.000 0.145 0.000 0.986 244 F HN 0.267 nan 8.300 nan 0.000 0.524 245 Q N 1.245 121.124 119.800 0.132 0.000 2.844 245 Q HA 0.168 4.481 4.340 -0.046 0.000 0.235 245 Q C 0.374 176.439 176.000 0.107 0.000 1.336 245 Q CA -0.020 55.817 55.803 0.057 0.000 1.026 245 Q CB -0.463 28.272 28.738 -0.005 0.000 1.513 245 Q HN 0.567 nan 8.270 nan 0.000 0.577 246 N N -1.063 117.737 118.700 0.167 0.000 2.073 246 N HA 0.079 4.792 4.740 -0.046 0.000 0.227 246 N C 0.040 175.695 175.510 0.242 0.000 1.367 246 N CA -0.491 52.668 53.050 0.182 0.000 0.775 246 N CB 0.905 39.509 38.487 0.196 0.000 1.234 246 N HN 0.273 nan 8.380 nan 0.000 0.512 247 G N 1.644 110.522 108.800 0.129 0.000 4.373 247 G HA2 0.417 4.349 3.960 -0.046 0.000 0.337 247 G HA3 0.417 4.349 3.960 -0.046 0.000 0.337 247 G C -0.528 174.510 174.900 0.229 0.000 1.442 247 G CA -0.301 44.869 45.100 0.116 0.000 1.150 247 G HN 0.181 nan 8.290 nan 0.000 0.517 248 L N 2.399 123.910 121.223 0.479 0.000 2.417 248 L HA 0.736 5.049 4.340 -0.046 0.000 0.268 248 L C 0.340 177.455 176.870 0.408 0.000 1.158 248 L CA 0.113 55.236 54.840 0.471 0.000 0.819 248 L CB 1.349 43.530 42.059 0.202 0.000 1.112 248 L HN 0.363 nan 8.230 nan 0.000 0.458 249 S N 3.692 119.619 115.700 0.379 0.000 2.550 249 S HA 0.827 5.270 4.470 -0.046 0.000 0.270 249 S C -0.814 174.004 174.600 0.363 0.000 1.145 249 S CA -0.239 58.205 58.200 0.406 0.000 0.852 249 S CB 1.238 64.574 63.200 0.225 0.000 1.119 249 S HN 1.154 nan 8.310 nan 0.000 0.465 250 V N -0.969 119.168 119.914 0.371 0.000 3.102 250 V HA 1.040 5.132 4.120 -0.046 0.000 0.312 250 V C -0.425 175.780 176.094 0.185 0.000 1.135 250 V CA -0.298 62.177 62.300 0.292 0.000 1.022 250 V CB 1.263 33.287 31.823 0.335 0.000 1.056 250 V HN 1.751 nan 8.190 nan 0.000 0.436 251 S N 2.008 117.803 115.700 0.159 0.000 2.550 251 S HA 0.885 5.328 4.470 -0.046 0.000 0.270 251 S C -1.751 172.893 174.600 0.073 0.000 1.145 251 S CA -0.709 57.507 58.200 0.028 0.000 0.852 251 S CB 1.902 65.149 63.200 0.079 0.000 1.119 251 S HN 1.074 nan 8.310 nan 0.000 0.465 252 L N 1.175 122.393 121.223 -0.008 0.000 2.409 252 L HA 0.780 5.092 4.340 -0.046 0.000 0.262 252 L C -0.605 176.318 176.870 0.089 0.000 0.992 252 L CA -0.254 54.644 54.840 0.097 0.000 0.817 252 L CB 1.881 44.023 42.059 0.140 0.000 1.350 252 L HN 1.095 nan 8.230 nan 0.000 0.411 253 E N 1.521 121.852 120.200 0.218 0.000 2.352 253 E HA 0.478 4.800 4.350 -0.046 0.000 0.280 253 E C -2.224 174.604 176.600 0.380 0.000 0.930 253 E CA -0.578 56.046 56.400 0.374 0.000 0.765 253 E CB 2.256 32.324 29.700 0.613 0.000 1.219 253 E HN 0.455 nan 8.360 nan 0.000 0.434 254 Y N 2.234 122.699 120.300 0.275 0.000 2.504 254 Y HA 0.763 5.265 4.550 -0.080 0.000 0.344 254 Y C -1.920 174.130 175.900 0.251 0.000 1.023 254 Y CA -0.375 57.851 58.100 0.210 0.000 1.020 254 Y CB 1.997 40.512 38.460 0.093 0.000 1.282 254 Y HN 0.633 nan 8.280 nan 0.000 0.454 255 A N 5.372 127.653 122.820 -0.899 0.000 2.547 255 A HA 0.663 4.955 4.320 -0.046 0.000 0.297 255 A C -2.490 174.700 177.584 -0.658 0.000 1.056 255 A CA -0.557 51.157 52.037 -0.538 0.000 0.688 255 A CB 0.974 19.963 19.000 -0.019 0.000 1.282 255 A HN 0.761 nan 8.150 nan 0.000 0.400 256 F N 0.852 120.512 119.950 -0.483 0.000 2.480 256 F HA 0.710 5.203 4.527 -0.057 0.000 0.329 256 F C 0.060 175.597 175.800 -0.438 0.000 1.091 256 F CA -0.192 57.531 58.000 -0.462 0.000 0.972 256 F CB 1.572 40.304 39.000 -0.446 0.000 1.150 256 F HN 0.678 nan 8.300 nan 0.000 0.467 257 E N 5.930 125.374 120.200 -1.259 0.000 2.263 257 E HA 0.191 4.513 4.350 -0.046 0.000 0.268 257 E C -1.716 174.265 176.600 -1.031 0.000 0.884 257 E CA -0.706 55.263 56.400 -0.719 0.000 0.766 257 E CB 1.110 30.595 29.700 -0.359 0.000 1.196 257 E HN 0.618 nan 8.360 nan 0.000 0.416 258 W N 4.289 125.361 121.300 -0.381 0.000 2.335 258 W HA 0.254 4.906 4.660 -0.014 0.000 0.306 258 W C -0.280 176.000 176.519 -0.398 0.000 1.216 258 W CA -0.600 56.587 57.345 -0.264 0.000 1.237 258 W CB 1.194 30.650 29.460 -0.007 0.000 1.243 258 W HN 0.412 nan 8.180 nan 0.000 0.493 259 Q N 2.737 122.312 119.800 -0.375 0.000 2.506 259 Q HA 0.132 4.444 4.340 -0.046 0.000 0.242 259 Q C -0.683 175.099 176.000 -0.364 0.000 1.060 259 Q CA -0.533 54.802 55.803 -0.780 0.000 0.826 259 Q CB 1.121 29.146 28.738 -1.189 0.000 1.169 259 Q HN 0.262 nan 8.270 nan 0.000 0.521 260 D N 2.514 122.875 120.400 -0.065 0.000 2.308 260 D HA 0.165 4.778 4.640 -0.046 0.000 0.251 260 D C 0.009 176.309 176.300 0.000 0.000 1.127 260 D CA 0.081 54.085 54.000 0.007 0.000 0.876 260 D CB 0.827 41.699 40.800 0.120 0.000 1.176 260 D HN 0.351 nan 8.370 nan 0.000 0.446 261 H N 1.064 120.327 119.070 0.322 0.000 2.567 261 H HA 0.181 4.707 4.556 -0.050 0.000 0.345 261 H C 0.298 175.747 175.328 0.202 0.000 1.169 261 H CA -0.629 55.636 56.048 0.360 0.000 1.227 261 H CB 1.630 31.618 29.762 0.376 0.000 1.607 261 H HN 0.255 nan 8.280 nan 0.000 0.534 262 D N 0.287 120.842 120.400 0.259 0.000 2.123 262 D HA -0.089 4.523 4.640 -0.046 0.000 0.200 262 D C 0.468 176.851 176.300 0.138 0.000 0.976 262 D CA 1.268 55.353 54.000 0.142 0.000 0.831 262 D CB 0.420 41.257 40.800 0.063 0.000 0.974 262 D HN 0.620 nan 8.370 nan 0.000 0.469 263 E N 0.012 120.305 120.200 0.156 0.000 2.182 263 E HA 0.569 4.892 4.350 -0.046 0.000 0.258 263 E C -0.208 176.474 176.600 0.136 0.000 0.879 263 E CA -1.091 55.384 56.400 0.125 0.000 0.754 263 E CB 1.852 31.600 29.700 0.080 0.000 1.162 263 E HN 0.022 nan 8.360 nan 0.000 0.419 264 G N 3.178 112.056 108.800 0.131 0.000 2.380 264 G HA2 0.008 3.940 3.960 -0.046 0.000 0.250 264 G HA3 0.008 3.940 3.960 -0.046 0.000 0.250 264 G C -1.265 173.752 174.900 0.196 0.000 1.578 264 G CA -1.123 44.074 45.100 0.162 0.000 0.974 264 G HN 0.402 nan 8.290 nan 0.000 0.680 265 D N 1.346 121.842 120.400 0.159 0.000 2.472 265 D HA 0.365 4.978 4.640 -0.046 0.000 0.237 265 D C 1.261 177.735 176.300 0.291 0.000 1.141 265 D CA 0.670 54.779 54.000 0.181 0.000 0.875 265 D CB 0.912 41.790 40.800 0.131 0.000 1.192 265 D HN 0.382 nan 8.370 nan 0.000 0.450 266 S N 1.555 117.407 115.700 0.254 0.000 2.584 266 S HA 0.145 4.587 4.470 -0.046 0.000 0.270 266 S C 0.140 174.857 174.600 0.196 0.000 1.346 266 S CA -0.457 57.883 58.200 0.233 0.000 1.018 266 S CB 0.749 64.047 63.200 0.163 0.000 0.899 266 S HN 0.332 nan 8.310 nan 0.000 0.542 267 D N 0.881 121.350 120.400 0.115 0.000 2.374 267 D HA 0.429 5.042 4.640 -0.046 0.000 0.239 267 D C -0.563 175.692 176.300 -0.076 0.000 0.991 267 D CA -0.620 53.413 54.000 0.054 0.000 0.960 267 D CB 1.226 42.071 40.800 0.075 0.000 1.284 267 D HN 0.316 nan 8.370 nan 0.000 0.512 268 K N 1.048 121.388 120.400 -0.101 0.000 2.426 268 K HA 0.440 4.733 4.320 -0.046 0.000 0.254 268 K C -1.095 175.248 176.600 -0.428 0.000 0.936 268 K CA -0.731 55.371 56.287 -0.308 0.000 0.801 268 K CB 2.351 34.866 32.500 0.025 0.000 1.139 268 K HN 0.387 nan 8.250 nan 0.000 0.424 269 F N 3.115 122.459 119.950 -1.010 0.000 2.540 269 F HA 0.421 5.013 4.527 0.108 0.000 0.317 269 F C -0.810 174.429 175.800 -0.936 0.000 1.104 269 F CA -0.569 56.988 58.000 -0.738 0.000 0.913 269 F CB 1.421 40.081 39.000 -0.567 0.000 1.170 269 F HN 0.461 nan 8.300 nan 0.000 0.450 270 H N 5.084 123.557 119.070 -0.995 0.000 2.538 270 H HA 0.268 4.760 4.556 -0.108 0.000 0.353 270 H C -1.850 172.977 175.328 -0.835 0.000 1.109 270 H CA -0.591 55.072 56.048 -0.642 0.000 1.192 270 H CB 2.216 31.874 29.762 -0.174 0.000 1.555 270 H HN 0.800 nan 8.280 nan 0.000 0.518 271 Y N 1.471 121.467 120.300 -0.507 0.000 2.425 271 Y HA 0.603 5.133 4.550 -0.032 0.000 0.344 271 Y C -1.635 174.209 175.900 -0.093 0.000 0.969 271 Y CA -0.751 57.192 58.100 -0.262 0.000 1.052 271 Y CB 1.473 39.907 38.460 -0.043 0.000 1.215 271 Y HN 0.760 nan 8.280 nan 0.000 0.451 272 A N 3.610 125.938 122.820 -0.819 0.000 2.422 272 A HA 0.897 5.189 4.320 -0.046 0.000 0.302 272 A C -0.877 176.339 177.584 -0.614 0.000 1.041 272 A CA -0.192 51.549 52.037 -0.494 0.000 0.708 272 A CB 1.304 20.242 19.000 -0.104 0.000 1.257 272 A HN 1.412 nan 8.150 nan 0.000 0.414 273 G N -0.178 108.462 108.800 -0.267 0.000 2.720 273 G HA2 0.681 4.614 3.960 -0.046 0.000 0.295 273 G HA3 0.681 4.614 3.960 -0.046 0.000 0.295 273 G C -1.379 173.584 174.900 0.104 0.000 1.437 273 G CA -0.242 44.817 45.100 -0.069 0.000 0.886 273 G HN 1.518 nan 8.290 nan 0.000 0.509 274 V N -0.583 119.420 119.914 0.148 0.000 2.735 274 V HA 1.008 5.100 4.120 -0.046 0.000 0.310 274 V C 0.451 176.668 176.094 0.205 0.000 1.061 274 V CA -0.296 62.105 62.300 0.169 0.000 0.913 274 V CB 1.408 33.318 31.823 0.146 0.000 1.005 274 V HN 1.414 nan 8.190 nan 0.000 0.428 275 G N 1.302 110.232 108.800 0.217 0.000 2.690 275 G HA2 0.750 4.683 3.960 -0.046 0.000 0.291 275 G HA3 0.750 4.683 3.960 -0.046 0.000 0.291 275 G C -1.479 173.553 174.900 0.220 0.000 1.403 275 G CA -0.698 44.544 45.100 0.236 0.000 0.864 275 G HN 0.954 nan 8.290 nan 0.000 0.480 276 V N 0.931 120.967 119.914 0.204 0.000 2.769 276 V HA 0.776 4.869 4.120 -0.046 0.000 0.312 276 V C -0.587 175.639 176.094 0.220 0.000 1.061 276 V CA -1.102 61.314 62.300 0.193 0.000 0.931 276 V CB 1.593 33.488 31.823 0.120 0.000 1.010 276 V HN 1.066 nan 8.190 nan 0.000 0.433 277 N N 1.411 120.266 118.700 0.258 0.000 2.972 277 N HA 0.485 5.198 4.740 -0.046 0.000 0.262 277 N C -1.930 173.789 175.510 0.349 0.000 1.478 277 N CA -0.727 52.489 53.050 0.276 0.000 0.841 277 N CB 2.596 41.292 38.487 0.348 0.000 1.512 277 N HN 0.751 nan 8.380 nan 0.000 0.548 278 Y N 0.176 120.596 120.300 0.200 0.000 2.330 278 Y HA 0.423 4.945 4.550 -0.047 0.000 0.324 278 Y C -1.280 174.838 175.900 0.364 0.000 1.093 278 Y CA -0.450 57.783 58.100 0.222 0.000 1.103 278 Y CB 1.578 40.124 38.460 0.143 0.000 1.183 278 Y HN 0.624 nan 8.280 nan 0.000 0.433 279 S N 6.823 122.375 115.700 -0.247 0.000 2.480 279 S HA 0.739 5.181 4.470 -0.046 0.000 0.286 279 S C -0.925 173.569 174.600 -0.177 0.000 1.180 279 S CA -0.491 57.640 58.200 -0.115 0.000 1.075 279 S CB 0.743 63.893 63.200 -0.083 0.000 0.996 279 S HN 0.596 nan 8.310 nan 0.000 0.487 280 F N 0.000 119.889 119.950 -0.101 0.000 2.286 280 F HA 0.000 4.499 4.527 -0.047 0.000 0.279 280 F CA 0.000 58.012 58.000 0.021 0.000 1.383 280 F CB 0.000 39.024 39.000 0.041 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574