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_C 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 0.000 175.453 175.510 -0.095 0.000 1.280 4 N CA 0.000 52.987 53.050 -0.106 0.000 0.885 4 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 5 D N -0.302 120.027 120.400 -0.117 0.000 2.615 5 D HA 0.243 4.883 4.640 0.001 0.000 0.267 5 D C -1.051 175.172 176.300 -0.128 0.000 1.236 5 D CA -0.329 53.631 54.000 -0.067 0.000 0.839 5 D CB 0.974 41.790 40.800 0.027 0.000 1.380 5 D HN 0.293 nan 8.370 nan 0.000 0.433 6 W N 1.458 122.719 121.300 -0.065 0.000 2.315 6 W HA 0.262 4.923 4.660 0.001 0.000 0.316 6 W C 0.654 176.939 176.519 -0.390 0.000 1.211 6 W CA -0.066 57.096 57.345 -0.304 0.000 1.201 6 W CB 0.884 30.163 29.460 -0.301 0.000 1.184 6 W HN 0.248 nan 8.180 nan 0.000 0.544 7 H N 0.891 119.683 119.070 -0.464 0.000 2.851 7 H HA 0.605 5.162 4.556 0.001 0.000 0.372 7 H C -1.716 173.117 175.328 -0.825 0.000 1.158 7 H CA -1.454 54.260 56.048 -0.557 0.000 1.159 7 H CB 1.253 30.858 29.762 -0.262 0.000 1.757 7 H HN 0.349 nan 8.280 nan 0.000 0.546 8 F N 0.671 120.407 119.950 -0.357 0.000 2.576 8 F HA 0.416 4.943 4.527 0.001 0.000 0.313 8 F C -0.070 175.351 175.800 -0.632 0.000 1.078 8 F CA -0.829 56.735 58.000 -0.727 0.000 0.921 8 F CB 2.372 40.548 39.000 -1.374 0.000 1.232 8 F HN 0.450 nan 8.300 nan 0.000 0.459 9 N N 2.428 120.976 118.700 -0.253 0.000 2.225 9 N HA 0.714 5.454 4.740 0.001 0.000 0.298 9 N C -1.545 174.078 175.510 0.188 0.000 1.076 9 N CA -0.527 52.546 53.050 0.039 0.000 0.792 9 N CB 3.118 41.680 38.487 0.125 0.000 1.498 9 N HN 0.548 nan 8.380 nan 0.000 0.474 10 I N -1.941 118.852 120.570 0.373 0.000 2.689 10 I HA 0.922 5.092 4.170 0.001 0.000 0.299 10 I C 0.362 176.437 176.117 -0.069 0.000 1.059 10 I CA -0.795 60.648 61.300 0.239 0.000 1.055 10 I CB 2.352 40.593 38.000 0.402 0.000 1.243 10 I HN 0.518 nan 8.210 nan 0.000 0.425 11 G N 2.293 110.707 108.800 -0.643 0.000 2.550 11 G HA2 0.838 4.799 3.960 0.001 0.000 0.293 11 G HA3 0.838 4.799 3.960 0.001 0.000 0.293 11 G C -2.206 172.325 174.900 -0.615 0.000 1.402 11 G CA -0.345 44.404 45.100 -0.584 0.000 0.784 11 G HN 1.051 nan 8.290 nan 0.000 0.482 12 A N -0.234 122.498 122.820 -0.147 0.000 2.539 12 A HA 0.906 5.227 4.320 0.001 0.000 0.296 12 A C -0.837 176.864 177.584 0.195 0.000 1.073 12 A CA -0.569 51.488 52.037 0.034 0.000 0.700 12 A CB 1.916 20.937 19.000 0.035 0.000 1.296 12 A HN 0.729 nan 8.150 nan 0.000 0.405 13 M N 1.095 120.835 119.600 0.234 0.000 2.433 13 M HA 0.361 4.842 4.480 0.001 0.000 0.290 13 M C -2.077 174.358 176.300 0.226 0.000 1.173 13 M CA -0.282 55.167 55.300 0.248 0.000 0.905 13 M CB 2.461 35.231 32.600 0.283 0.000 1.692 13 M HN 0.845 nan 8.290 nan 0.000 0.462 14 Y N 1.851 122.197 120.300 0.076 0.000 2.361 14 Y HA 0.493 5.044 4.550 0.001 0.000 0.337 14 Y C -1.001 174.910 175.900 0.018 0.000 0.965 14 Y CA -0.223 57.889 58.100 0.020 0.000 1.091 14 Y CB 1.371 39.828 38.460 -0.004 0.000 1.182 14 Y HN 0.654 nan 8.280 nan 0.000 0.450 15 E N 4.776 124.716 120.200 -0.434 0.000 2.359 15 E HA 0.598 4.948 4.350 0.001 0.000 0.266 15 E C -1.741 174.585 176.600 -0.457 0.000 0.920 15 E CA -1.146 55.066 56.400 -0.314 0.000 0.788 15 E CB 3.031 32.711 29.700 -0.033 0.000 1.279 15 E HN 0.501 nan 8.360 nan 0.000 0.438 16 I N 1.105 121.476 120.570 -0.332 0.000 2.619 16 I HA 0.238 4.409 4.170 0.001 0.000 0.292 16 I C -1.277 174.750 176.117 -0.151 0.000 1.100 16 I CA -0.137 61.030 61.300 -0.222 0.000 1.043 16 I CB 2.084 40.002 38.000 -0.137 0.000 1.239 16 I HN 0.446 nan 8.210 nan 0.000 0.420 17 E N 4.067 124.231 120.200 -0.060 0.000 2.272 17 E HA 0.574 4.924 4.350 0.001 0.000 0.269 17 E C -1.380 175.155 176.600 -0.108 0.000 0.877 17 E CA -0.956 55.400 56.400 -0.074 0.000 0.755 17 E CB 2.356 32.200 29.700 0.241 0.000 1.192 17 E HN 0.430 nan 8.360 nan 0.000 0.422 18 N N 1.319 119.839 118.700 -0.300 0.000 2.537 18 N HA 0.180 4.920 4.740 0.001 0.000 0.281 18 N C -1.968 173.477 175.510 -0.107 0.000 1.097 18 N CA -0.408 52.576 53.050 -0.111 0.000 0.964 18 N CB 1.561 40.026 38.487 -0.037 0.000 1.588 18 N HN 0.170 nan 8.380 nan 0.000 0.511 19 V N 3.061 123.005 119.914 0.049 0.000 2.461 19 V HA 0.278 4.398 4.120 0.001 0.000 0.275 19 V C 0.430 176.562 176.094 0.063 0.000 1.047 19 V CA -0.552 61.792 62.300 0.074 0.000 0.955 19 V CB 0.704 32.586 31.823 0.099 0.000 0.988 19 V HN 0.719 nan 8.190 nan 0.000 0.471 20 E N 3.855 124.103 120.200 0.080 0.000 2.373 20 E HA 0.619 4.969 4.350 0.001 0.000 0.263 20 E C 0.416 177.078 176.600 0.104 0.000 1.073 20 E CA -0.021 56.450 56.400 0.117 0.000 0.894 20 E CB 0.925 30.730 29.700 0.174 0.000 1.008 20 E HN 1.125 nan 8.360 nan 0.000 0.420 21 G N 0.711 109.581 108.800 0.118 0.000 2.629 21 G HA2 -0.250 3.711 3.960 0.001 0.000 0.686 21 G HA3 -0.250 3.711 3.960 0.001 0.000 0.686 21 G C -1.461 173.530 174.900 0.152 0.000 1.232 21 G CA -0.609 44.570 45.100 0.132 0.000 0.803 21 G HN 0.575 nan 8.290 nan 0.000 0.638 22 Y N 2.453 122.782 120.300 0.048 0.000 2.817 22 Y HA 0.505 5.056 4.550 0.001 0.000 0.339 22 Y C 1.272 177.195 175.900 0.039 0.000 1.281 22 Y CA 0.743 58.868 58.100 0.042 0.000 1.564 22 Y CB -0.240 38.243 38.460 0.037 0.000 1.628 22 Y HN 0.888 nan 8.280 nan 0.000 0.489 23 G N 1.376 110.158 108.800 -0.030 0.000 2.666 23 G HA2 -0.028 3.933 3.960 0.001 0.000 0.207 23 G HA3 -0.028 3.933 3.960 0.001 0.000 0.207 23 G C 0.620 175.450 174.900 -0.115 0.000 1.481 23 G CA -0.007 45.077 45.100 -0.025 0.000 1.071 23 G HN 0.538 nan 8.290 nan 0.000 0.572 24 E N -0.203 119.956 120.200 -0.068 0.000 2.268 24 E HA -0.131 4.220 4.350 0.001 0.000 0.195 24 E C 0.712 177.247 176.600 -0.108 0.000 0.995 24 E CA 1.427 57.784 56.400 -0.072 0.000 0.836 24 E CB -0.033 29.638 29.700 -0.047 0.000 0.763 24 E HN 0.417 nan 8.360 nan 0.000 0.491 25 D N -0.490 119.835 120.400 -0.124 0.000 3.071 25 D HA 0.050 4.690 4.640 0.001 0.000 0.259 25 D C 0.845 177.033 176.300 -0.185 0.000 1.331 25 D CA -0.196 53.735 54.000 -0.116 0.000 0.861 25 D CB -0.039 40.737 40.800 -0.040 0.000 1.059 25 D HN 0.249 nan 8.370 nan 0.000 0.486 26 M N -0.117 119.291 119.600 -0.321 0.000 2.218 26 M HA -0.098 4.382 4.480 0.001 0.000 0.262 26 M C 1.066 177.087 176.300 -0.464 0.000 1.081 26 M CA 1.451 56.329 55.300 -0.702 0.000 1.100 26 M CB -0.142 31.926 32.600 -0.887 0.000 1.258 26 M HN -0.062 nan 8.290 nan 0.000 0.438 27 D N 0.287 120.559 120.400 -0.212 0.000 2.378 27 D HA 0.174 4.815 4.640 0.001 0.000 0.227 27 D C 0.575 176.912 176.300 0.061 0.000 1.012 27 D CA 0.820 54.853 54.000 0.054 0.000 0.905 27 D CB -0.037 40.902 40.800 0.233 0.000 0.895 27 D HN 0.540 nan 8.370 nan 0.000 0.532 28 G N -0.230 108.545 108.800 -0.041 0.000 2.335 28 G HA2 0.066 4.027 3.960 0.001 0.000 0.592 28 G HA3 0.066 4.027 3.960 0.001 0.000 0.592 28 G C -1.732 173.127 174.900 -0.069 0.000 1.442 28 G CA -1.029 44.059 45.100 -0.020 0.000 0.976 28 G HN 0.019 nan 8.290 nan 0.000 0.652 29 L N 1.207 122.399 121.223 -0.051 0.000 2.276 29 L HA 0.780 5.120 4.340 0.001 0.000 0.286 29 L C 0.914 177.713 176.870 -0.118 0.000 1.061 29 L CA 0.116 54.911 54.840 -0.074 0.000 0.807 29 L CB 1.050 43.104 42.059 -0.009 0.000 1.177 29 L HN 1.324 nan 8.230 nan 0.000 0.429 30 A N 4.417 127.126 122.820 -0.185 0.000 2.337 30 A HA 0.810 5.131 4.320 0.001 0.000 0.329 30 A C -0.752 176.590 177.584 -0.403 0.000 1.146 30 A CA -0.520 51.349 52.037 -0.279 0.000 0.800 30 A CB 0.832 19.760 19.000 -0.120 0.000 1.220 30 A HN 0.698 nan 8.150 nan 0.000 0.472 31 E N 2.485 122.325 120.200 -0.601 0.000 2.502 31 E HA 0.338 4.689 4.350 0.001 0.000 0.261 31 E C -3.178 173.067 176.600 -0.591 0.000 0.974 31 E CA -1.768 54.257 56.400 -0.625 0.000 0.795 31 E CB 1.959 31.334 29.700 -0.542 0.000 1.385 31 E HN 0.400 nan 8.360 nan 0.000 0.400 32 P HA 0.129 nan 4.420 nan 0.000 0.284 32 P C -0.512 176.709 177.300 -0.131 0.000 1.253 32 P CA -0.196 62.843 63.100 -0.101 0.000 0.800 32 P CB 1.427 33.157 31.700 0.051 0.000 0.961 33 S N 1.190 116.926 115.700 0.060 0.000 2.537 33 S HA 0.668 5.139 4.470 0.001 0.000 0.270 33 S C -0.619 174.112 174.600 0.219 0.000 1.142 33 S CA -0.753 57.549 58.200 0.169 0.000 0.870 33 S CB 1.147 64.529 63.200 0.304 0.000 1.112 33 S HN 0.358 nan 8.310 nan 0.000 0.466 34 V N 0.145 120.205 119.914 0.243 0.000 2.769 34 V HA 0.978 5.099 4.120 0.001 0.000 0.312 34 V C -1.016 175.231 176.094 0.254 0.000 1.061 34 V CA -1.089 61.307 62.300 0.159 0.000 0.931 34 V CB 0.597 32.487 31.823 0.113 0.000 1.010 34 V HN 1.327 nan 8.190 nan 0.000 0.433 35 Y N 1.589 122.010 120.300 0.202 0.000 2.571 35 Y HA 0.866 5.416 4.550 0.001 0.000 0.341 35 Y C -1.582 174.483 175.900 0.275 0.000 1.076 35 Y CA -1.716 56.507 58.100 0.205 0.000 1.029 35 Y CB 1.995 40.540 38.460 0.142 0.000 1.308 35 Y HN 0.808 nan 8.280 nan 0.000 0.461 36 F N 3.434 123.562 119.950 0.296 0.000 2.581 36 F HA 0.686 5.213 4.527 0.001 0.000 0.311 36 F C -1.933 174.010 175.800 0.238 0.000 1.113 36 F CA -0.525 57.610 58.000 0.226 0.000 0.935 36 F CB 1.755 40.841 39.000 0.144 0.000 1.232 36 F HN 0.893 nan 8.300 nan 0.000 0.445 37 N N 3.937 122.203 118.700 -0.723 0.000 2.494 37 N HA 0.821 5.562 4.740 0.001 0.000 0.270 37 N C -2.149 172.971 175.510 -0.651 0.000 1.285 37 N CA -0.715 52.006 53.050 -0.548 0.000 0.812 37 N CB 2.191 40.571 38.487 -0.179 0.000 1.557 37 N HN 0.791 nan 8.380 nan 0.000 0.487 38 A N -0.056 122.567 122.820 -0.328 0.000 2.427 38 A HA 0.908 5.228 4.320 0.001 0.000 0.298 38 A C -1.328 176.195 177.584 -0.101 0.000 1.036 38 A CA -0.428 51.485 52.037 -0.206 0.000 0.701 38 A CB 1.069 20.136 19.000 0.113 0.000 1.250 38 A HN 1.135 nan 8.150 nan 0.000 0.412 39 A N 1.931 124.540 122.820 -0.351 0.000 2.386 39 A HA 0.878 5.199 4.320 0.001 0.000 0.311 39 A C -0.621 176.578 177.584 -0.641 0.000 1.068 39 A CA -0.593 51.153 52.037 -0.486 0.000 0.743 39 A CB 1.187 19.708 19.000 -0.799 0.000 1.258 39 A HN 1.097 nan 8.150 nan 0.000 0.429 40 N N 0.859 119.207 118.700 -0.586 0.000 2.777 40 N HA 0.368 5.108 4.740 0.001 0.000 0.260 40 N C 0.772 176.057 175.510 -0.374 0.000 1.113 40 N CA 0.182 52.794 53.050 -0.730 0.000 0.996 40 N CB 1.139 38.600 38.487 -1.709 0.000 1.584 40 N HN 0.671 nan 8.380 nan 0.000 0.573 41 G N 2.284 110.927 108.800 -0.262 0.000 2.404 41 G HA2 -0.058 3.902 3.960 0.001 0.000 0.215 41 G HA3 -0.058 3.902 3.960 0.001 0.000 0.215 41 G C -0.568 174.181 174.900 -0.252 0.000 1.174 41 G CA 0.760 45.733 45.100 -0.213 0.000 0.780 41 G HN 0.586 nan 8.290 nan 0.000 0.537 42 P HA 0.024 nan 4.420 nan 0.000 0.227 42 P C -0.153 176.692 177.300 -0.759 0.000 1.161 42 P CA 0.234 62.927 63.100 -0.679 0.000 0.788 42 P CB 0.103 31.184 31.700 -1.030 0.000 0.822 43 W N 0.866 121.959 121.300 -0.345 0.000 2.313 43 W HA 0.512 5.173 4.660 0.001 0.000 0.328 43 W C 0.982 177.396 176.519 -0.175 0.000 1.197 43 W CA -0.331 56.900 57.345 -0.190 0.000 1.235 43 W CB 0.863 30.261 29.460 -0.103 0.000 1.158 43 W HN -0.279 nan 8.180 nan 0.000 0.578 44 R N 2.548 123.170 120.500 0.204 0.000 2.566 44 R HA 0.522 4.862 4.340 0.001 0.000 0.271 44 R C -1.804 174.587 176.300 0.153 0.000 1.071 44 R CA -0.804 55.342 56.100 0.077 0.000 0.915 44 R CB 1.574 31.871 30.300 -0.005 0.000 1.228 44 R HN 0.675 nan 8.270 nan 0.000 0.449 45 I N 2.050 122.686 120.570 0.109 0.000 2.647 45 I HA 0.628 4.798 4.170 0.001 0.000 0.295 45 I C -0.537 175.622 176.117 0.071 0.000 1.078 45 I CA -0.719 60.658 61.300 0.129 0.000 1.048 45 I CB 2.286 40.390 38.000 0.173 0.000 1.239 45 I HN 0.674 nan 8.210 nan 0.000 0.421 46 A N 6.654 129.527 122.820 0.088 0.000 2.422 46 A HA 0.897 5.218 4.320 0.001 0.000 0.302 46 A C -1.303 176.368 177.584 0.145 0.000 1.041 46 A CA -0.447 51.639 52.037 0.082 0.000 0.708 46 A CB 1.274 20.283 19.000 0.015 0.000 1.257 46 A HN 0.632 nan 8.150 nan 0.000 0.414 47 L N 1.168 122.524 121.223 0.221 0.000 2.330 47 L HA 0.908 5.248 4.340 0.001 0.000 0.271 47 L C 0.262 177.287 176.870 0.258 0.000 1.013 47 L CA -0.619 54.362 54.840 0.234 0.000 0.816 47 L CB 2.169 44.389 42.059 0.269 0.000 1.287 47 L HN 0.916 nan 8.230 nan 0.000 0.435 48 A N 1.710 124.666 122.820 0.228 0.000 2.520 48 A HA 0.632 4.952 4.320 0.001 0.000 0.298 48 A C -2.164 175.592 177.584 0.287 0.000 1.051 48 A CA -0.388 51.806 52.037 0.261 0.000 0.690 48 A CB 1.416 20.526 19.000 0.184 0.000 1.281 48 A HN 0.617 nan 8.150 nan 0.000 0.402 49 Y N 0.826 121.224 120.300 0.162 0.000 2.468 49 Y HA 0.699 5.250 4.550 0.001 0.000 0.342 49 Y C -1.177 174.854 175.900 0.217 0.000 1.021 49 Y CA -0.630 57.560 58.100 0.150 0.000 1.079 49 Y CB 1.922 40.447 38.460 0.109 0.000 1.226 49 Y HN 0.845 nan 8.280 nan 0.000 0.460 50 Y N 4.366 124.337 120.300 -0.549 0.000 2.482 50 Y HA 0.410 4.960 4.550 0.001 0.000 0.334 50 Y C -1.774 173.806 175.900 -0.534 0.000 1.091 50 Y CA -0.708 57.179 58.100 -0.355 0.000 1.027 50 Y CB 1.490 39.842 38.460 -0.180 0.000 1.306 50 Y HN 0.659 nan 8.280 nan 0.000 0.446 51 Q N 4.242 123.607 119.800 -0.725 0.000 2.348 51 Q HA 0.437 4.778 4.340 0.001 0.000 0.271 51 Q C -1.538 173.893 176.000 -0.948 0.000 1.067 51 Q CA -1.156 54.270 55.803 -0.630 0.000 0.839 51 Q CB 3.012 31.526 28.738 -0.373 0.000 1.354 51 Q HN 0.722 nan 8.270 nan 0.000 0.447 52 E N 0.181 119.858 120.200 -0.871 0.000 2.290 52 E HA 0.661 5.011 4.350 0.001 0.000 0.274 52 E C -1.499 174.787 176.600 -0.525 0.000 0.889 52 E CA -0.568 55.386 56.400 -0.744 0.000 0.760 52 E CB 1.705 30.979 29.700 -0.710 0.000 1.206 52 E HN 0.769 nan 8.360 nan 0.000 0.419 53 G N 3.451 112.093 108.800 -0.265 0.000 2.579 53 G HA2 0.403 4.363 3.960 0.001 0.000 0.292 53 G HA3 0.403 4.363 3.960 0.001 0.000 0.292 53 G C -3.112 171.724 174.900 -0.106 0.000 1.484 53 G CA -0.981 44.072 45.100 -0.077 0.000 0.813 53 G HN 0.341 nan 8.290 nan 0.000 0.515 54 P HA 0.499 nan 4.420 nan 0.000 0.274 54 P C -0.580 176.613 177.300 -0.178 0.000 1.237 54 P CA -0.330 62.700 63.100 -0.115 0.000 0.793 54 P CB 1.788 33.433 31.700 -0.091 0.000 0.977 55 V N 1.322 121.078 119.914 -0.263 0.000 2.709 55 V HA 0.294 4.414 4.120 0.001 0.000 0.308 55 V C -0.328 175.556 176.094 -0.350 0.000 1.062 55 V CA -0.408 61.657 62.300 -0.391 0.000 0.901 55 V CB 2.056 33.447 31.823 -0.721 0.000 1.003 55 V HN 0.481 nan 8.190 nan 0.000 0.425 56 D N 1.896 122.162 120.400 -0.223 0.000 2.454 56 D HA 0.343 4.983 4.640 0.001 0.000 0.225 56 D C 0.312 176.565 176.300 -0.079 0.000 1.081 56 D CA -0.184 53.788 54.000 -0.046 0.000 0.864 56 D CB 1.023 41.878 40.800 0.092 0.000 1.040 56 D HN 0.508 nan 8.370 nan 0.000 0.517 57 Y N 1.362 121.693 120.300 0.051 0.000 2.242 57 Y HA -0.210 4.341 4.550 0.001 0.000 0.291 57 Y C 2.641 178.547 175.900 0.011 0.000 1.137 57 Y CA 1.315 59.425 58.100 0.017 0.000 1.181 57 Y CB 0.140 38.608 38.460 0.012 0.000 0.989 57 Y HN 0.415 nan 8.280 nan 0.000 0.527 58 S N -0.348 115.455 115.700 0.172 0.000 2.395 58 S HA -0.060 4.411 4.470 0.001 0.000 0.225 58 S C 2.120 176.754 174.600 0.055 0.000 1.027 58 S CA 0.531 58.785 58.200 0.090 0.000 0.965 58 S CB -0.654 62.585 63.200 0.064 0.000 0.812 58 S HN 0.303 nan 8.310 nan 0.000 0.482 59 A N 1.444 124.295 122.820 0.052 0.000 2.121 59 A HA 0.439 4.760 4.320 0.001 0.000 0.218 59 A C 1.818 179.415 177.584 0.020 0.000 1.154 59 A CA 0.781 52.837 52.037 0.032 0.000 0.679 59 A CB -1.526 17.498 19.000 0.039 0.000 0.795 59 A HN 1.620 nan 8.150 nan 0.000 0.458 60 G N -0.427 108.384 108.800 0.018 0.000 2.314 60 G HA2 -0.251 3.709 3.960 0.001 0.000 0.292 60 G HA3 -0.251 3.709 3.960 0.001 0.000 0.292 60 G C -0.094 174.784 174.900 -0.037 0.000 1.059 60 G CA 0.756 45.852 45.100 -0.006 0.000 0.982 60 G HN 0.627 nan 8.290 nan 0.000 0.505 61 K N -0.621 119.748 120.400 -0.051 0.000 2.426 61 K HA 0.544 4.865 4.320 0.001 0.000 0.251 61 K C 0.298 176.840 176.600 -0.096 0.000 0.941 61 K CA -1.048 55.208 56.287 -0.051 0.000 0.808 61 K CB 1.993 34.494 32.500 0.001 0.000 1.265 61 K HN 0.272 nan 8.250 nan 0.000 0.432 62 R N 0.384 120.825 120.500 -0.098 0.000 2.428 62 R HA 0.357 4.697 4.340 0.001 0.000 0.294 62 R C 0.501 176.825 176.300 0.040 0.000 1.000 62 R CA -0.681 55.355 56.100 -0.106 0.000 0.960 62 R CB 1.218 31.357 30.300 -0.268 0.000 1.076 62 R HN 0.750 nan 8.270 nan 0.000 0.475 63 G N 0.433 109.268 108.800 0.059 0.000 2.525 63 G HA2 0.080 4.040 3.960 0.001 0.000 0.287 63 G HA3 0.080 4.040 3.960 0.001 0.000 0.287 63 G C -0.458 174.605 174.900 0.271 0.000 1.350 63 G CA -0.584 44.595 45.100 0.131 0.000 1.039 63 G HN 0.437 nan 8.290 nan 0.000 0.513 64 T N 1.944 116.628 114.554 0.217 0.000 2.800 64 T HA 0.193 4.543 4.350 0.001 0.000 0.283 64 T C -0.269 174.556 174.700 0.210 0.000 0.999 64 T CA 0.840 63.037 62.100 0.162 0.000 1.176 64 T CB -0.465 68.493 68.868 0.149 0.000 0.973 64 T HN 0.448 nan 8.240 nan 0.000 0.519 65 W N 4.114 125.392 121.300 -0.037 0.000 3.062 65 W HA 0.689 5.349 4.660 0.001 0.000 0.336 65 W C -1.917 174.503 176.519 -0.165 0.000 1.224 65 W CA -2.145 55.114 57.345 -0.143 0.000 1.159 65 W CB 0.823 30.172 29.460 -0.184 0.000 1.454 65 W HN 0.511 nan 8.180 nan 0.000 0.569 66 F N 0.582 120.414 119.950 -0.195 0.000 2.599 66 F HA 0.621 5.148 4.527 0.001 0.000 0.311 66 F C -0.724 175.071 175.800 -0.008 0.000 1.076 66 F CA -1.275 56.471 58.000 -0.424 0.000 0.937 66 F CB 1.289 39.742 39.000 -0.911 0.000 1.282 66 F HN 0.243 nan 8.300 nan 0.000 0.460 67 D N 0.646 121.148 120.400 0.171 0.000 2.384 67 D HA 0.515 5.155 4.640 0.001 0.000 0.250 67 D C -1.089 175.228 176.300 0.028 0.000 1.029 67 D CA -0.887 53.136 54.000 0.039 0.000 0.990 67 D CB 2.123 43.011 40.800 0.146 0.000 1.175 67 D HN 0.854 nan 8.370 nan 0.000 0.532 68 R N 0.563 120.943 120.500 -0.201 0.000 3.101 68 R HA 0.252 4.593 4.340 0.001 0.000 0.242 68 R C -2.814 173.393 176.300 -0.155 0.000 1.831 68 R CA -1.229 54.757 56.100 -0.190 0.000 1.321 68 R CB 1.312 31.482 30.300 -0.218 0.000 1.512 68 R HN 0.386 nan 8.270 nan 0.000 0.568 69 P HA 0.079 nan 4.420 nan 0.000 0.271 69 P C -1.123 176.217 177.300 0.066 0.000 1.218 69 P CA 0.092 63.307 63.100 0.192 0.000 0.780 69 P CB 1.339 33.212 31.700 0.288 0.000 0.901 70 E N 1.895 122.156 120.200 0.102 0.000 2.321 70 E HA 0.496 4.847 4.350 0.001 0.000 0.278 70 E C -2.081 174.593 176.600 0.123 0.000 0.902 70 E CA -0.904 55.531 56.400 0.058 0.000 0.758 70 E CB 1.473 31.160 29.700 -0.022 0.000 1.213 70 E HN 0.251 nan 8.360 nan 0.000 0.426 71 L N 2.918 124.233 121.223 0.153 0.000 2.386 71 L HA 0.609 4.949 4.340 0.001 0.000 0.271 71 L C -1.462 175.483 176.870 0.125 0.000 0.993 71 L CA -0.120 54.802 54.840 0.137 0.000 0.819 71 L CB 1.796 43.928 42.059 0.121 0.000 1.294 71 L HN 0.643 nan 8.230 nan 0.000 0.414 72 E N 3.584 123.851 120.200 0.111 0.000 2.290 72 E HA 0.580 4.930 4.350 0.001 0.000 0.274 72 E C -1.833 174.844 176.600 0.129 0.000 0.889 72 E CA -0.683 55.781 56.400 0.106 0.000 0.760 72 E CB 2.990 32.725 29.700 0.059 0.000 1.206 72 E HN 0.507 nan 8.360 nan 0.000 0.419 73 V N 3.056 123.067 119.914 0.162 0.000 2.709 73 V HA 0.515 4.635 4.120 0.001 0.000 0.308 73 V C -1.441 174.790 176.094 0.229 0.000 1.062 73 V CA -0.388 62.042 62.300 0.216 0.000 0.901 73 V CB 1.935 33.914 31.823 0.260 0.000 1.003 73 V HN 0.799 nan 8.190 nan 0.000 0.425 74 H N 5.355 124.487 119.070 0.103 0.000 2.679 74 H HA 0.463 5.019 4.556 0.001 0.000 0.360 74 H C -2.417 172.846 175.328 -0.109 0.000 1.105 74 H CA -0.488 55.546 56.048 -0.024 0.000 1.196 74 H CB 1.991 31.695 29.762 -0.098 0.000 1.636 74 H HN 0.861 nan 8.280 nan 0.000 0.531 75 Y N 3.835 123.564 120.300 -0.952 0.000 2.376 75 Y HA 0.191 4.742 4.550 0.001 0.000 0.340 75 Y C -0.663 174.492 175.900 -1.242 0.000 0.965 75 Y CA -0.806 56.615 58.100 -1.132 0.000 1.078 75 Y CB 1.671 39.357 38.460 -1.290 0.000 1.193 75 Y HN 0.606 nan 8.280 nan 0.000 0.452 76 Q N 5.189 124.208 119.800 -1.301 0.000 2.390 76 Q HA 0.284 4.624 4.340 0.001 0.000 0.249 76 Q C -0.773 174.794 176.000 -0.721 0.000 0.996 76 Q CA 0.071 55.422 55.803 -0.754 0.000 0.899 76 Q CB 0.251 28.723 28.738 -0.442 0.000 1.216 76 Q HN 0.828 nan 8.270 nan 0.000 0.465 77 F N 2.935 122.816 119.950 -0.115 0.000 2.234 77 F HA 0.065 4.593 4.527 0.001 0.000 0.299 77 F C 0.447 176.270 175.800 0.039 0.000 1.087 77 F CA 0.404 58.470 58.000 0.110 0.000 1.340 77 F CB 0.369 39.561 39.000 0.321 0.000 1.031 77 F HN 0.414 nan 8.300 nan 0.000 0.500 78 L N -0.530 120.784 121.223 0.152 0.000 2.549 78 L HA 0.368 4.709 4.340 0.001 0.000 0.259 78 L C -1.234 175.618 176.870 -0.030 0.000 0.934 78 L CA -0.604 54.285 54.840 0.082 0.000 0.865 78 L CB 2.030 44.192 42.059 0.173 0.000 1.352 78 L HN -0.092 nan 8.230 nan 0.000 0.410 79 E N 3.111 123.291 120.200 -0.033 0.000 2.361 79 E HA 0.470 4.820 4.350 0.001 0.000 0.270 79 E C -1.601 174.990 176.600 -0.015 0.000 0.911 79 E CA -0.374 55.993 56.400 -0.055 0.000 0.818 79 E CB 1.109 30.757 29.700 -0.086 0.000 1.332 79 E HN 0.779 nan 8.360 nan 0.000 0.402 80 N N 1.729 120.437 118.700 0.013 0.000 2.321 80 N HA 0.111 4.852 4.740 0.001 0.000 0.290 80 N C -0.042 175.494 175.510 0.043 0.000 1.212 80 N CA -0.626 52.451 53.050 0.044 0.000 0.767 80 N CB 1.602 40.151 38.487 0.103 0.000 1.494 80 N HN 0.464 nan 8.380 nan 0.000 0.479 81 D N -0.344 120.080 120.400 0.039 0.000 2.221 81 D HA -0.148 4.493 4.640 0.001 0.000 0.204 81 D C 0.344 176.690 176.300 0.077 0.000 0.982 81 D CA 1.560 55.584 54.000 0.040 0.000 0.857 81 D CB 0.238 41.054 40.800 0.027 0.000 0.934 81 D HN 0.472 nan 8.370 nan 0.000 0.475 82 D N -1.473 118.993 120.400 0.110 0.000 2.271 82 D HA 0.055 4.695 4.640 0.001 0.000 0.206 82 D C -0.026 176.445 176.300 0.285 0.000 0.967 82 D CA 0.490 54.583 54.000 0.154 0.000 0.867 82 D CB 0.817 41.692 40.800 0.125 0.000 0.960 82 D HN 0.229 nan 8.370 nan 0.000 0.509 83 F N 0.068 120.066 119.950 0.081 0.000 2.672 83 F HA 0.253 4.780 4.527 0.001 0.000 0.311 83 F C -1.607 174.272 175.800 0.131 0.000 1.113 83 F CA -0.490 57.583 58.000 0.122 0.000 0.996 83 F CB 1.823 40.894 39.000 0.117 0.000 1.286 83 F HN -0.399 nan 8.300 nan 0.000 0.441 84 S N 4.449 119.746 115.700 -0.672 0.000 2.536 84 S HA 0.698 5.168 4.470 0.001 0.000 0.271 84 S C -1.964 172.272 174.600 -0.605 0.000 1.134 84 S CA -0.617 57.300 58.200 -0.471 0.000 0.897 84 S CB 2.201 65.278 63.200 -0.206 0.000 1.094 84 S HN 0.627 nan 8.310 nan 0.000 0.473 85 F N 1.135 120.838 119.950 -0.413 0.000 2.605 85 F HA 0.705 5.233 4.527 0.001 0.000 0.320 85 F C -0.191 175.657 175.800 0.080 0.000 1.159 85 F CA 0.067 57.986 58.000 -0.135 0.000 0.999 85 F CB 1.190 40.157 39.000 -0.055 0.000 1.258 85 F HN 0.800 nan 8.300 nan 0.000 0.464 86 G N 4.908 113.243 108.800 -0.775 0.000 2.725 86 G HA2 0.695 4.656 3.960 0.001 0.000 0.288 86 G HA3 0.695 4.656 3.960 0.001 0.000 0.288 86 G C -2.547 171.974 174.900 -0.632 0.000 1.399 86 G CA -0.926 43.847 45.100 -0.545 0.000 0.859 86 G HN 0.794 nan 8.290 nan 0.000 0.479 87 L N 0.376 121.313 121.223 -0.476 0.000 2.505 87 L HA 0.538 4.879 4.340 0.001 0.000 0.266 87 L C -0.854 175.932 176.870 -0.141 0.000 0.954 87 L CA -0.553 54.195 54.840 -0.153 0.000 0.852 87 L CB 2.456 44.623 42.059 0.180 0.000 1.282 87 L HN 0.614 nan 8.230 nan 0.000 0.403 88 T N 2.560 117.140 114.554 0.044 0.000 2.794 88 T HA 0.590 4.941 4.350 0.001 0.000 0.280 88 T C 0.180 174.946 174.700 0.109 0.000 0.987 88 T CA -0.405 61.758 62.100 0.105 0.000 0.993 88 T CB 1.703 70.639 68.868 0.113 0.000 0.939 88 T HN 0.695 nan 8.240 nan 0.000 0.449 89 G N 0.802 109.683 108.800 0.136 0.000 2.410 89 G HA2 0.756 4.717 3.960 0.001 0.000 0.330 89 G HA3 0.756 4.717 3.960 0.001 0.000 0.330 89 G C -0.347 174.657 174.900 0.173 0.000 1.142 89 G CA -0.693 44.509 45.100 0.170 0.000 0.902 89 G HN 0.977 nan 8.290 nan 0.000 0.491 90 G N -1.348 107.572 108.800 0.200 0.000 2.600 90 G HA2 0.689 4.649 3.960 0.001 0.000 0.293 90 G HA3 0.689 4.649 3.960 0.001 0.000 0.293 90 G C -2.102 172.898 174.900 0.166 0.000 1.408 90 G CA -0.686 44.512 45.100 0.163 0.000 0.782 90 G HN 1.153 nan 8.290 nan 0.000 0.482 91 F N -0.124 119.741 119.950 -0.142 0.000 2.654 91 F HA 0.772 5.299 4.527 0.001 0.000 0.314 91 F C -1.168 174.445 175.800 -0.312 0.000 1.116 91 F CA -0.837 56.918 58.000 -0.408 0.000 1.017 91 F CB 1.615 40.292 39.000 -0.539 0.000 1.285 91 F HN 0.588 nan 8.300 nan 0.000 0.448 92 R N 3.513 123.272 120.500 -1.234 0.000 2.771 92 R HA 0.382 4.722 4.340 0.001 0.000 0.274 92 R C -1.581 174.128 176.300 -0.985 0.000 0.987 92 R CA -1.207 54.437 56.100 -0.760 0.000 0.908 92 R CB 2.439 32.442 30.300 -0.494 0.000 1.213 92 R HN 0.731 nan 8.270 nan 0.000 0.468 93 N N 1.550 119.977 118.700 -0.455 0.000 2.362 93 N HA 0.253 4.993 4.740 0.001 0.000 0.298 93 N C -1.452 173.979 175.510 -0.132 0.000 1.048 93 N CA -0.266 52.648 53.050 -0.227 0.000 0.858 93 N CB 1.176 39.662 38.487 -0.002 0.000 1.218 93 N HN 0.411 nan 8.380 nan 0.000 0.488 94 Y N 0.565 120.770 120.300 -0.158 0.000 2.417 94 Y HA 0.381 4.931 4.550 0.001 0.000 0.336 94 Y C 0.842 176.732 175.900 -0.017 0.000 0.961 94 Y CA -0.679 57.349 58.100 -0.119 0.000 1.215 94 Y CB 1.670 39.984 38.460 -0.243 0.000 1.120 94 Y HN 0.510 nan 8.280 nan 0.000 0.499 95 G N 3.756 112.617 108.800 0.102 0.000 2.468 95 G HA2 0.356 4.316 3.960 0.001 0.000 0.320 95 G HA3 0.356 4.316 3.960 0.001 0.000 0.320 95 G C -1.374 173.439 174.900 -0.145 0.000 1.137 95 G CA -0.276 44.843 45.100 0.031 0.000 0.984 95 G HN 0.444 nan 8.290 nan 0.000 0.462 96 Y N 1.560 121.674 120.300 -0.310 0.000 2.334 96 Y HA 0.386 4.937 4.550 0.001 0.000 0.328 96 Y C 0.699 176.065 175.900 -0.891 0.000 1.130 96 Y CA -0.253 57.555 58.100 -0.487 0.000 1.163 96 Y CB 1.503 39.693 38.460 -0.450 0.000 1.207 96 Y HN 0.440 nan 8.280 nan 0.000 0.471 97 H N 4.055 122.681 119.070 -0.741 0.000 2.860 97 H HA 0.196 4.752 4.556 0.001 0.000 0.312 97 H C -1.322 173.687 175.328 -0.532 0.000 0.995 97 H CA -0.760 54.890 56.048 -0.665 0.000 1.311 97 H CB 0.715 29.803 29.762 -1.123 0.000 1.478 97 H HN 0.651 nan 8.280 nan 0.000 0.508 98 Y N 1.392 121.706 120.300 0.024 0.000 2.301 98 Y HA 0.310 4.860 4.550 0.001 0.000 0.325 98 Y C 0.573 176.538 175.900 0.109 0.000 1.203 98 Y CA -0.439 57.710 58.100 0.082 0.000 1.255 98 Y CB 1.312 39.806 38.460 0.058 0.000 1.232 98 Y HN 0.234 nan 8.280 nan 0.000 0.501 99 V N 2.678 122.756 119.914 0.272 0.000 2.623 99 V HA 0.125 4.246 4.120 0.001 0.000 0.304 99 V C -0.319 175.881 176.094 0.176 0.000 1.054 99 V CA -1.389 61.035 62.300 0.207 0.000 0.882 99 V CB 1.667 33.609 31.823 0.199 0.000 1.002 99 V HN 0.941 nan 8.190 nan 0.000 0.424 100 D N 3.057 123.540 120.400 0.138 0.000 2.779 100 D HA -0.202 4.439 4.640 0.001 0.000 0.223 100 D C -0.005 176.358 176.300 0.104 0.000 1.227 100 D CA 0.960 55.022 54.000 0.105 0.000 0.653 100 D CB 0.004 40.857 40.800 0.088 0.000 0.973 100 D HN 0.739 nan 8.370 nan 0.000 0.402 101 E N 1.350 121.616 120.200 0.110 0.000 2.186 101 E HA 0.377 4.728 4.350 0.001 0.000 0.255 101 E C -2.248 174.357 176.600 0.009 0.000 0.881 101 E CA -1.678 54.762 56.400 0.066 0.000 0.752 101 E CB 1.429 31.190 29.700 0.102 0.000 1.176 101 E HN 0.131 nan 8.360 nan 0.000 0.421 102 P HA 0.150 nan 4.420 nan 0.000 0.271 102 P C 0.492 177.768 177.300 -0.040 0.000 1.220 102 P CA 0.170 63.265 63.100 -0.008 0.000 0.768 102 P CB 1.051 32.750 31.700 -0.002 0.000 0.848 103 G N 2.055 110.834 108.800 -0.035 0.000 2.147 103 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 103 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 103 G C -0.117 174.720 174.900 -0.105 0.000 1.005 103 G CA -0.035 45.033 45.100 -0.054 0.000 0.713 103 G HN 0.621 nan 8.290 nan 0.000 0.515 104 K N -1.045 119.281 120.400 -0.124 0.000 2.464 104 K HA 0.542 4.863 4.320 0.001 0.000 0.253 104 K C -0.020 176.553 176.600 -0.046 0.000 0.933 104 K CA -0.617 55.527 56.287 -0.238 0.000 0.801 104 K CB 2.013 34.128 32.500 -0.641 0.000 1.271 104 K HN 0.027 nan 8.250 nan 0.000 0.430 105 D N -0.269 120.154 120.400 0.039 0.000 2.760 105 D HA 0.127 4.767 4.640 0.001 0.000 0.285 105 D C -0.536 175.935 176.300 0.285 0.000 1.178 105 D CA 0.888 54.988 54.000 0.167 0.000 1.031 105 D CB 1.207 42.063 40.800 0.093 0.000 1.544 105 D HN 0.373 nan 8.370 nan 0.000 0.468 106 T N -0.491 114.193 114.554 0.216 0.000 2.868 106 T HA 0.820 5.171 4.350 0.001 0.000 0.306 106 T C -1.782 173.006 174.700 0.146 0.000 1.224 106 T CA -0.055 62.104 62.100 0.098 0.000 1.012 106 T CB 1.804 70.662 68.868 -0.017 0.000 1.221 106 T HN 0.230 nan 8.240 nan 0.000 0.499 107 A N 2.198 125.071 122.820 0.089 0.000 2.597 107 A HA 0.793 5.113 4.320 0.001 0.000 0.292 107 A C -1.903 175.719 177.584 0.062 0.000 1.057 107 A CA -0.906 51.188 52.037 0.096 0.000 0.674 107 A CB 1.348 20.444 19.000 0.160 0.000 1.278 107 A HN 0.759 nan 8.150 nan 0.000 0.416 108 N N 0.307 119.040 118.700 0.055 0.000 2.519 108 N HA 0.588 5.328 4.740 0.001 0.000 0.291 108 N C -0.942 174.596 175.510 0.046 0.000 1.107 108 N CA -0.172 52.916 53.050 0.063 0.000 0.904 108 N CB 1.916 40.441 38.487 0.064 0.000 1.500 108 N HN 0.803 nan 8.380 nan 0.000 0.510 109 M N 1.701 121.319 119.600 0.030 0.000 2.395 109 M HA 0.491 4.972 4.480 0.001 0.000 0.307 109 M C -1.476 174.803 176.300 -0.036 0.000 1.091 109 M CA -0.463 54.822 55.300 -0.024 0.000 0.919 109 M CB 1.401 33.902 32.600 -0.165 0.000 1.662 109 M HN 0.373 nan 8.290 nan 0.000 0.440 110 Q N 2.765 122.528 119.800 -0.062 0.000 2.204 110 Q HA 0.624 4.964 4.340 0.001 0.000 0.254 110 Q C -1.089 174.656 176.000 -0.424 0.000 0.981 110 Q CA -0.514 55.109 55.803 -0.301 0.000 0.897 110 Q CB 1.776 30.353 28.738 -0.270 0.000 1.273 110 Q HN 0.639 nan 8.270 nan 0.000 0.464 111 R N 0.611 120.651 120.500 -0.765 0.000 2.538 111 R HA 0.441 4.781 4.340 0.001 0.000 0.292 111 R C -1.737 174.134 176.300 -0.715 0.000 1.008 111 R CA -0.445 55.187 56.100 -0.780 0.000 0.896 111 R CB 0.930 30.729 30.300 -0.835 0.000 1.187 111 R HN 0.639 nan 8.270 nan 0.000 0.440 112 W N 4.407 125.590 121.300 -0.195 0.000 2.573 112 W HA 0.428 5.088 4.660 0.001 0.000 0.326 112 W C -0.187 176.364 176.519 0.053 0.000 1.049 112 W CA -0.483 56.865 57.345 0.006 0.000 1.220 112 W CB 1.526 31.020 29.460 0.058 0.000 1.373 112 W HN 0.334 nan 8.180 nan 0.000 0.507 113 K N 3.204 123.781 120.400 0.296 0.000 2.427 113 K HA 0.728 5.048 4.320 0.001 0.000 0.252 113 K C -1.911 174.773 176.600 0.140 0.000 0.931 113 K CA -0.871 55.524 56.287 0.181 0.000 0.793 113 K CB 2.211 34.851 32.500 0.233 0.000 1.211 113 K HN 0.482 nan 8.250 nan 0.000 0.426 114 I N 2.343 122.953 120.570 0.067 0.000 2.441 114 I HA 0.576 4.746 4.170 0.001 0.000 0.295 114 I C -1.493 174.647 176.117 0.038 0.000 0.994 114 I CA -0.473 60.877 61.300 0.084 0.000 1.144 114 I CB 1.805 39.863 38.000 0.096 0.000 1.314 114 I HN 0.815 nan 8.210 nan 0.000 0.445 115 A N 9.103 131.967 122.820 0.073 0.000 2.457 115 A HA 0.732 5.052 4.320 0.001 0.000 0.283 115 A C -2.842 174.824 177.584 0.137 0.000 1.166 115 A CA -1.258 50.840 52.037 0.102 0.000 0.740 115 A CB 0.541 19.576 19.000 0.059 0.000 1.181 115 A HN 0.495 nan 8.150 nan 0.000 0.446 116 P HA 0.356 nan 4.420 nan 0.000 0.272 116 P C -0.990 176.427 177.300 0.195 0.000 1.230 116 P CA 0.316 63.531 63.100 0.191 0.000 0.788 116 P CB 0.952 32.925 31.700 0.454 0.000 0.949 117 D N -0.151 120.245 120.400 -0.008 0.000 2.753 117 D HA 0.656 5.297 4.640 0.001 0.000 0.224 117 D C -1.417 174.889 176.300 0.010 0.000 1.213 117 D CA -0.747 53.236 54.000 -0.028 0.000 0.833 117 D CB 1.013 41.762 40.800 -0.084 0.000 1.607 117 D HN 0.517 nan 8.370 nan 0.000 0.463 118 W N 0.686 121.977 121.300 -0.016 0.000 3.118 118 W HA 0.730 5.390 4.660 0.001 0.000 0.328 118 W C -2.115 174.371 176.519 -0.056 0.000 1.239 118 W CA -0.833 56.516 57.345 0.006 0.000 1.176 118 W CB 1.514 31.134 29.460 0.266 0.000 1.433 118 W HN 0.401 nan 8.180 nan 0.000 0.562 119 D N 1.513 121.988 120.400 0.124 0.000 2.990 119 D HA 0.492 5.132 4.640 0.001 0.000 0.227 119 D C -1.831 174.662 176.300 0.322 0.000 1.249 119 D CA -0.392 53.660 54.000 0.088 0.000 0.891 119 D CB 2.437 43.218 40.800 -0.031 0.000 1.647 119 D HN 0.933 nan 8.370 nan 0.000 0.530 120 V N 1.792 121.956 119.914 0.417 0.000 2.686 120 V HA 0.586 4.707 4.120 0.001 0.000 0.306 120 V C -0.866 175.415 176.094 0.312 0.000 1.065 120 V CA -0.928 61.661 62.300 0.482 0.000 0.894 120 V CB 1.861 34.042 31.823 0.596 0.000 1.004 120 V HN 0.542 nan 8.190 nan 0.000 0.424 121 K N 3.774 124.312 120.400 0.230 0.000 2.379 121 K HA 0.319 4.640 4.320 0.001 0.000 0.284 121 K C -0.168 176.514 176.600 0.137 0.000 1.044 121 K CA -0.421 55.956 56.287 0.151 0.000 0.974 121 K CB 1.247 33.814 32.500 0.111 0.000 0.962 121 K HN 0.749 nan 8.250 nan 0.000 0.474 122 L N 3.000 124.296 121.223 0.122 0.000 2.269 122 L HA 0.115 4.455 4.340 0.001 0.000 0.200 122 L C 0.972 177.880 176.870 0.065 0.000 1.069 122 L CA 1.161 56.058 54.840 0.096 0.000 0.804 122 L CB -0.031 42.096 42.059 0.113 0.000 0.987 122 L HN 0.990 nan 8.230 nan 0.000 0.468 123 T N -6.622 107.966 114.554 0.057 0.000 2.754 123 T HA 0.233 4.584 4.350 0.001 0.000 0.296 123 T C 0.300 175.008 174.700 0.013 0.000 1.205 123 T CA -0.510 61.612 62.100 0.037 0.000 1.009 123 T CB 0.737 69.633 68.868 0.047 0.000 1.368 123 T HN -0.140 nan 8.240 nan 0.000 0.509 124 D N 0.451 120.851 120.400 -0.001 0.000 2.239 124 D HA -0.064 4.576 4.640 0.001 0.000 0.202 124 D C 1.051 177.307 176.300 -0.074 0.000 0.993 124 D CA 1.477 55.462 54.000 -0.025 0.000 0.874 124 D CB 0.003 40.790 40.800 -0.023 0.000 0.922 124 D HN 0.593 nan 8.370 nan 0.000 0.464 125 D N -0.956 119.377 120.400 -0.113 0.000 2.449 125 D HA 0.112 4.752 4.640 0.001 0.000 0.210 125 D C 0.230 176.333 176.300 -0.328 0.000 1.094 125 D CA -0.206 53.615 54.000 -0.298 0.000 0.846 125 D CB 1.181 41.680 40.800 -0.501 0.000 1.003 125 D HN 0.127 nan 8.370 nan 0.000 0.504 126 L N 1.000 122.174 121.223 -0.083 0.000 2.362 126 L HA 0.467 4.808 4.340 0.001 0.000 0.275 126 L C -1.079 175.842 176.870 0.085 0.000 0.998 126 L CA -0.419 54.452 54.840 0.052 0.000 0.820 126 L CB 1.837 44.014 42.059 0.196 0.000 1.270 126 L HN -0.305 nan 8.230 nan 0.000 0.415 127 R N 3.759 124.327 120.500 0.113 0.000 2.744 127 R HA 0.502 4.842 4.340 0.001 0.000 0.279 127 R C -1.698 174.747 176.300 0.242 0.000 0.977 127 R CA -0.728 55.465 56.100 0.155 0.000 0.906 127 R CB 2.306 32.658 30.300 0.087 0.000 1.197 127 R HN 0.550 nan 8.270 nan 0.000 0.463 128 F N 3.207 123.243 119.950 0.145 0.000 2.415 128 F HA 0.440 4.967 4.527 0.001 0.000 0.348 128 F C -0.866 175.068 175.800 0.222 0.000 1.119 128 F CA -0.558 57.558 58.000 0.193 0.000 1.069 128 F CB 0.873 40.010 39.000 0.227 0.000 1.124 128 F HN 0.645 nan 8.300 nan 0.000 0.472 129 N N 3.210 121.575 118.700 -0.559 0.000 2.647 129 N HA 0.898 5.638 4.740 0.001 0.000 0.266 129 N C -0.908 174.002 175.510 -1.000 0.000 1.373 129 N CA -0.555 52.059 53.050 -0.727 0.000 0.807 129 N CB 1.865 40.115 38.487 -0.395 0.000 1.513 129 N HN 0.899 nan 8.380 nan 0.000 0.505 130 G N -2.054 105.895 108.800 -1.418 0.000 2.356 130 G HA2 0.495 4.456 3.960 0.001 0.000 0.294 130 G HA3 0.495 4.456 3.960 0.001 0.000 0.294 130 G C -2.157 171.821 174.900 -1.536 0.000 1.423 130 G CA -0.992 43.302 45.100 -1.344 0.000 0.806 130 G HN 0.762 nan 8.290 nan 0.000 0.527 131 W N -1.211 119.577 121.300 -0.853 0.000 3.003 131 W HA 0.849 5.510 4.660 0.001 0.000 0.362 131 W C -2.013 174.444 176.519 -0.105 0.000 1.213 131 W CA -1.137 55.917 57.345 -0.484 0.000 1.157 131 W CB 1.467 30.765 29.460 -0.270 0.000 1.493 131 W HN 0.875 nan 8.180 nan 0.000 0.589 132 L N 1.966 123.447 121.223 0.431 0.000 2.505 132 L HA 0.599 4.939 4.340 0.001 0.000 0.259 132 L C -1.363 175.737 176.870 0.383 0.000 0.952 132 L CA -0.236 54.797 54.840 0.322 0.000 0.840 132 L CB 2.148 44.406 42.059 0.333 0.000 1.358 132 L HN 0.610 nan 8.230 nan 0.000 0.409 133 S N 4.817 120.676 115.700 0.265 0.000 2.548 133 S HA 0.801 5.271 4.470 0.001 0.000 0.286 133 S C -0.655 173.780 174.600 -0.275 0.000 1.098 133 S CA -0.668 57.490 58.200 -0.069 0.000 0.930 133 S CB 2.351 65.402 63.200 -0.249 0.000 1.070 133 S HN 0.628 nan 8.310 nan 0.000 0.480 134 M N 2.453 121.835 119.600 -0.364 0.000 2.321 134 M HA 0.524 5.005 4.480 0.001 0.000 0.315 134 M C -1.821 174.258 176.300 -0.368 0.000 1.052 134 M CA -0.313 54.846 55.300 -0.235 0.000 0.936 134 M CB 1.589 34.177 32.600 -0.019 0.000 1.639 134 M HN 0.678 nan 8.290 nan 0.000 0.433 135 Y N 0.727 121.104 120.300 0.129 0.000 2.425 135 Y HA 0.618 5.169 4.550 0.001 0.000 0.344 135 Y C -0.449 175.486 175.900 0.059 0.000 0.969 135 Y CA -1.069 57.070 58.100 0.066 0.000 1.052 135 Y CB 1.887 40.390 38.460 0.071 0.000 1.215 135 Y HN 0.417 nan 8.280 nan 0.000 0.451 136 K N 2.596 123.106 120.400 0.183 0.000 2.307 136 K HA 0.530 4.851 4.320 0.001 0.000 0.263 136 K C -1.847 174.776 176.600 0.039 0.000 0.973 136 K CA -0.429 55.952 56.287 0.156 0.000 0.846 136 K CB 0.494 33.088 32.500 0.157 0.000 1.100 136 K HN 0.422 nan 8.250 nan 0.000 0.438 137 F N 2.241 122.244 119.950 0.088 0.000 2.399 137 F HA 0.491 5.018 4.527 0.001 0.000 0.334 137 F C 1.044 176.871 175.800 0.044 0.000 1.097 137 F CA -0.138 57.870 58.000 0.012 0.000 1.076 137 F CB 1.990 40.939 39.000 -0.084 0.000 1.162 137 F HN 0.711 nan 8.300 nan 0.000 0.495 138 A N 2.445 125.383 122.820 0.197 0.000 1.995 138 A HA 0.164 4.484 4.320 0.001 0.000 0.200 138 A C 1.267 178.921 177.584 0.118 0.000 1.566 138 A CA 0.353 52.495 52.037 0.174 0.000 0.895 138 A CB -0.299 18.859 19.000 0.265 0.000 1.046 138 A HN 0.756 nan 8.150 nan 0.000 0.523 139 N N 0.003 118.757 118.700 0.091 0.000 2.426 139 N HA 0.045 4.785 4.740 0.001 0.000 0.205 139 N C -0.212 175.319 175.510 0.036 0.000 1.040 139 N CA 0.799 53.890 53.050 0.068 0.000 0.990 139 N CB 0.248 38.786 38.487 0.084 0.000 1.215 139 N HN 0.137 nan 8.380 nan 0.000 0.491 140 D N 1.213 121.619 120.400 0.009 0.000 3.072 140 D HA 0.140 4.780 4.640 0.001 0.000 0.250 140 D C 0.919 177.207 176.300 -0.020 0.000 1.304 140 D CA 0.009 54.007 54.000 -0.004 0.000 0.861 140 D CB 0.107 40.901 40.800 -0.009 0.000 1.062 140 D HN 0.272 nan 8.370 nan 0.000 0.481 141 L N -0.127 121.095 121.223 -0.001 0.000 2.189 141 L HA -0.219 4.121 4.340 0.001 0.000 0.214 141 L C 1.852 178.736 176.870 0.023 0.000 1.097 141 L CA 0.926 55.771 54.840 0.008 0.000 0.764 141 L CB -0.215 41.859 42.059 0.025 0.000 0.900 141 L HN 0.039 nan 8.230 nan 0.000 0.436 142 N N -1.044 117.669 118.700 0.021 0.000 2.333 142 N HA -0.120 4.620 4.740 0.001 0.000 0.178 142 N C 1.940 177.458 175.510 0.012 0.000 1.018 142 N CA 1.474 54.546 53.050 0.038 0.000 0.882 142 N CB 0.067 38.575 38.487 0.036 0.000 0.984 142 N HN 0.304 nan 8.380 nan 0.000 0.434 143 T N -2.905 111.630 114.554 -0.032 0.000 2.976 143 T HA 0.023 4.374 4.350 0.001 0.000 0.257 143 T C 1.940 176.589 174.700 -0.085 0.000 1.051 143 T CA 1.203 63.244 62.100 -0.098 0.000 1.141 143 T CB -0.661 68.118 68.868 -0.148 0.000 0.881 143 T HN -0.067 nan 8.240 nan 0.000 0.461 144 T N 0.490 114.997 114.554 -0.079 0.000 2.788 144 T HA 0.204 4.555 4.350 0.001 0.000 0.268 144 T C 1.582 176.303 174.700 0.036 0.000 1.044 144 T CA 1.787 63.801 62.100 -0.143 0.000 1.139 144 T CB -1.073 67.651 68.868 -0.240 0.000 0.867 144 T HN 0.914 nan 8.240 nan 0.000 0.454 145 G N -0.096 108.749 108.800 0.075 0.000 2.143 145 G HA2 -0.243 3.717 3.960 0.001 0.000 0.248 145 G HA3 -0.243 3.717 3.960 0.001 0.000 0.248 145 G C 0.013 174.980 174.900 0.111 0.000 0.991 145 G CA 0.180 45.351 45.100 0.119 0.000 0.689 145 G HN 0.504 nan 8.290 nan 0.000 0.522 146 Y N 0.409 120.620 120.300 -0.148 0.000 2.295 146 Y HA 0.629 5.179 4.550 0.001 0.000 0.331 146 Y C 0.929 176.709 175.900 -0.199 0.000 1.311 146 Y CA -0.063 57.882 58.100 -0.258 0.000 1.430 146 Y CB 0.985 39.108 38.460 -0.562 0.000 1.339 146 Y HN 0.445 nan 8.280 nan 0.000 0.552 147 A N 0.427 123.187 122.820 -0.101 0.000 2.306 147 A HA 0.350 4.670 4.320 0.001 0.000 0.330 147 A C 0.307 177.830 177.584 -0.103 0.000 1.146 147 A CA -0.303 51.674 52.037 -0.101 0.000 0.827 147 A CB 0.231 19.163 19.000 -0.114 0.000 1.178 147 A HN 0.805 nan 8.150 nan 0.000 0.490 148 D N -0.110 120.249 120.400 -0.069 0.000 2.347 148 D HA 0.071 4.711 4.640 0.001 0.000 0.215 148 D C 0.282 176.610 176.300 0.046 0.000 0.976 148 D CA 1.236 55.252 54.000 0.027 0.000 0.884 148 D CB -0.019 40.780 40.800 -0.001 0.000 0.915 148 D HN 0.273 nan 8.370 nan 0.000 0.526 149 T N -0.794 113.658 114.554 -0.171 0.000 2.916 149 T HA 0.614 4.965 4.350 0.001 0.000 0.305 149 T C -0.858 173.653 174.700 -0.316 0.000 1.119 149 T CA -1.072 60.859 62.100 -0.281 0.000 1.008 149 T CB 2.724 71.140 68.868 -0.752 0.000 1.129 149 T HN 0.349 nan 8.240 nan 0.000 0.480 150 R N 0.052 120.581 120.500 0.050 0.000 2.680 150 R HA 0.811 5.151 4.340 0.001 0.000 0.269 150 R C -2.237 174.277 176.300 0.356 0.000 1.026 150 R CA -0.790 55.437 56.100 0.212 0.000 0.889 150 R CB 1.060 31.523 30.300 0.273 0.000 1.241 150 R HN 0.411 nan 8.270 nan 0.000 0.463 151 V N 1.047 121.157 119.914 0.327 0.000 2.864 151 V HA 0.630 4.751 4.120 0.001 0.000 0.314 151 V C -0.676 175.530 176.094 0.187 0.000 1.073 151 V CA -0.676 61.756 62.300 0.221 0.000 0.956 151 V CB 1.748 33.679 31.823 0.180 0.000 1.023 151 V HN 0.903 nan 8.190 nan 0.000 0.435 152 E N 1.128 121.424 120.200 0.161 0.000 2.347 152 E HA 0.571 4.921 4.350 0.001 0.000 0.285 152 E C -1.649 174.930 176.600 -0.035 0.000 0.925 152 E CA -0.310 56.149 56.400 0.098 0.000 0.779 152 E CB 2.476 32.415 29.700 0.399 0.000 1.233 152 E HN 0.734 nan 8.360 nan 0.000 0.414 153 T N 2.554 116.873 114.554 -0.392 0.000 2.883 153 T HA 0.479 4.830 4.350 0.001 0.000 0.301 153 T C -1.790 172.437 174.700 -0.788 0.000 1.158 153 T CA -0.515 61.225 62.100 -0.600 0.000 1.007 153 T CB 1.727 70.483 68.868 -0.188 0.000 1.186 153 T HN 0.554 nan 8.240 nan 0.000 0.499 154 E N 1.193 120.784 120.200 -1.015 0.000 2.291 154 E HA 0.567 4.917 4.350 0.001 0.000 0.276 154 E C -1.750 174.532 176.600 -0.531 0.000 0.896 154 E CA -0.572 55.497 56.400 -0.552 0.000 0.774 154 E CB 1.964 31.439 29.700 -0.375 0.000 1.227 154 E HN 0.578 nan 8.360 nan 0.000 0.413 155 T N 2.379 116.846 114.554 -0.144 0.000 3.435 155 T HA 0.714 5.064 4.350 0.001 0.000 0.344 155 T C -0.738 174.062 174.700 0.168 0.000 1.211 155 T CA 0.312 62.378 62.100 -0.057 0.000 1.104 155 T CB 1.077 70.061 68.868 0.193 0.000 1.196 155 T HN 0.733 nan 8.240 nan 0.000 0.471 156 G N 2.922 111.797 108.800 0.124 0.000 2.529 156 G HA2 0.559 4.520 3.960 0.001 0.000 0.238 156 G HA3 0.559 4.520 3.960 0.001 0.000 0.238 156 G C -2.357 172.712 174.900 0.281 0.000 1.207 156 G CA -0.577 44.689 45.100 0.277 0.000 0.928 156 G HN 0.713 nan 8.290 nan 0.000 0.495 157 L N 0.636 122.006 121.223 0.245 0.000 2.346 157 L HA 0.710 5.050 4.340 0.001 0.000 0.274 157 L C -0.160 176.813 176.870 0.171 0.000 1.007 157 L CA -0.706 54.275 54.840 0.235 0.000 0.818 157 L CB 1.914 44.106 42.059 0.223 0.000 1.284 157 L HN 0.693 nan 8.230 nan 0.000 0.424 158 Q N 2.350 122.240 119.800 0.149 0.000 2.292 158 Q HA 0.321 4.661 4.340 0.001 0.000 0.270 158 Q C -2.036 174.037 176.000 0.122 0.000 1.024 158 Q CA -0.605 55.269 55.803 0.119 0.000 0.768 158 Q CB 1.698 30.464 28.738 0.046 0.000 1.250 158 Q HN 0.616 nan 8.270 nan 0.000 0.447 159 Y N 2.235 122.523 120.300 -0.020 0.000 2.331 159 Y HA 0.392 4.942 4.550 0.001 0.000 0.338 159 Y C -0.807 174.973 175.900 -0.199 0.000 0.992 159 Y CA -0.244 57.759 58.100 -0.161 0.000 1.121 159 Y CB 1.847 40.126 38.460 -0.301 0.000 1.184 159 Y HN 0.490 nan 8.280 nan 0.000 0.469 160 T N 7.846 121.960 114.554 -0.733 0.000 2.770 160 T HA 0.208 4.558 4.350 0.001 0.000 0.297 160 T C 0.483 174.898 174.700 -0.475 0.000 0.997 160 T CA -0.235 61.633 62.100 -0.386 0.000 0.949 160 T CB 0.258 68.992 68.868 -0.224 0.000 0.941 160 T HN 0.596 nan 8.240 nan 0.000 0.457 161 F N 2.307 122.230 119.950 -0.045 0.000 2.219 161 F HA 0.148 4.675 4.527 0.001 0.000 0.294 161 F C 1.766 177.577 175.800 0.018 0.000 1.086 161 F CA 0.362 58.398 58.000 0.059 0.000 1.330 161 F CB 0.259 39.349 39.000 0.149 0.000 1.047 161 F HN 0.613 nan 8.300 nan 0.000 0.495 162 N N -1.145 117.679 118.700 0.208 0.000 3.496 162 N HA 0.041 4.781 4.740 0.001 0.000 0.331 162 N C -0.213 175.347 175.510 0.084 0.000 1.532 162 N CA -0.421 52.696 53.050 0.112 0.000 0.863 162 N CB 0.591 39.149 38.487 0.119 0.000 1.927 162 N HN -0.187 nan 8.380 nan 0.000 0.529 163 E N -0.044 120.194 120.200 0.063 0.000 2.418 163 E HA 0.079 4.429 4.350 0.001 0.000 0.197 163 E C 0.782 177.420 176.600 0.062 0.000 1.026 163 E CA 1.269 57.697 56.400 0.048 0.000 0.862 163 E CB -0.134 29.587 29.700 0.034 0.000 0.799 163 E HN 0.532 nan 8.360 nan 0.000 0.518 164 T N -0.596 114.006 114.554 0.080 0.000 3.000 164 T HA 0.219 4.570 4.350 0.001 0.000 0.248 164 T C 0.237 175.000 174.700 0.104 0.000 1.034 164 T CA 0.039 62.189 62.100 0.083 0.000 1.060 164 T CB 0.613 69.523 68.868 0.070 0.000 0.983 164 T HN -0.111 nan 8.240 nan 0.000 0.482 165 V N 1.315 121.312 119.914 0.138 0.000 2.709 165 V HA 0.868 4.989 4.120 0.001 0.000 0.308 165 V C -0.954 175.326 176.094 0.310 0.000 1.062 165 V CA -0.969 61.436 62.300 0.175 0.000 0.901 165 V CB 1.678 33.556 31.823 0.092 0.000 1.003 165 V HN 0.376 nan 8.190 nan 0.000 0.425 166 A N 3.930 126.942 122.820 0.320 0.000 2.587 166 A HA 0.973 5.294 4.320 0.001 0.000 0.293 166 A C -1.912 175.912 177.584 0.401 0.000 1.087 166 A CA -0.570 51.691 52.037 0.374 0.000 0.692 166 A CB 1.977 21.086 19.000 0.182 0.000 1.291 166 A HN 0.954 nan 8.150 nan 0.000 0.407 167 L N 0.501 121.984 121.223 0.435 0.000 2.381 167 L HA 0.790 5.131 4.340 0.001 0.000 0.268 167 L C -0.589 176.450 176.870 0.281 0.000 0.997 167 L CA -0.236 54.835 54.840 0.385 0.000 0.818 167 L CB 1.754 44.112 42.059 0.499 0.000 1.310 167 L HN 0.735 nan 8.230 nan 0.000 0.416 168 R N 4.177 124.844 120.500 0.279 0.000 2.513 168 R HA 0.712 5.052 4.340 0.001 0.000 0.301 168 R C -1.334 175.147 176.300 0.302 0.000 0.968 168 R CA -0.914 55.333 56.100 0.245 0.000 0.872 168 R CB 2.138 32.541 30.300 0.173 0.000 1.177 168 R HN 0.563 nan 8.270 nan 0.000 0.444 169 V N 0.430 120.489 119.914 0.241 0.000 2.459 169 V HA 0.602 4.723 4.120 0.001 0.000 0.295 169 V C -0.617 175.614 176.094 0.228 0.000 1.029 169 V CA -0.822 61.617 62.300 0.231 0.000 0.874 169 V CB 1.752 33.686 31.823 0.185 0.000 0.985 169 V HN 0.647 nan 8.190 nan 0.000 0.438 170 N N 2.729 121.575 118.700 0.243 0.000 2.265 170 N HA 0.422 5.162 4.740 0.001 0.000 0.300 170 N C -1.526 174.131 175.510 0.247 0.000 1.148 170 N CA -0.403 52.782 53.050 0.225 0.000 0.772 170 N CB 2.490 41.096 38.487 0.199 0.000 1.434 170 N HN 0.960 nan 8.380 nan 0.000 0.481 171 Y N 1.092 121.464 120.300 0.120 0.000 2.313 171 Y HA 0.379 4.930 4.550 0.001 0.000 0.332 171 Y C -1.082 174.880 175.900 0.104 0.000 1.071 171 Y CA -0.555 57.609 58.100 0.107 0.000 1.169 171 Y CB 0.655 39.167 38.460 0.087 0.000 1.192 171 Y HN 0.528 nan 8.280 nan 0.000 0.487 172 Y N 7.174 127.054 120.300 -0.700 0.000 2.409 172 Y HA 0.653 5.204 4.550 0.001 0.000 0.343 172 Y C -2.097 173.397 175.900 -0.677 0.000 0.973 172 Y CA -1.218 56.564 58.100 -0.529 0.000 1.064 172 Y CB 1.477 39.796 38.460 -0.234 0.000 1.207 172 Y HN 0.773 nan 8.280 nan 0.000 0.452 173 L N 5.452 125.974 121.223 -1.169 0.000 2.455 173 L HA 0.571 4.911 4.340 0.001 0.000 0.264 173 L C -1.674 174.724 176.870 -0.787 0.000 0.968 173 L CA -0.402 53.973 54.840 -0.775 0.000 0.827 173 L CB 2.086 43.929 42.059 -0.360 0.000 1.317 173 L HN 0.800 nan 8.230 nan 0.000 0.407 174 E N 4.361 124.320 120.200 -0.402 0.000 2.256 174 E HA 0.487 4.838 4.350 0.001 0.000 0.268 174 E C -1.479 175.038 176.600 -0.139 0.000 0.877 174 E CA -0.832 55.517 56.400 -0.085 0.000 0.757 174 E CB 1.627 31.472 29.700 0.242 0.000 1.183 174 E HN 0.478 nan 8.360 nan 0.000 0.418 175 R N 2.181 122.542 120.500 -0.232 0.000 2.502 175 R HA 0.425 4.766 4.340 0.001 0.000 0.300 175 R C -0.691 175.312 176.300 -0.494 0.000 0.984 175 R CA -0.687 55.133 56.100 -0.467 0.000 0.882 175 R CB 2.077 32.265 30.300 -0.186 0.000 1.180 175 R HN 0.617 nan 8.270 nan 0.000 0.444 176 G N 3.296 111.417 108.800 -1.131 0.000 2.372 176 G HA2 0.655 4.616 3.960 0.001 0.000 0.323 176 G HA3 0.655 4.616 3.960 0.001 0.000 0.323 176 G C -0.869 173.949 174.900 -0.138 0.000 1.152 176 G CA -0.321 44.447 45.100 -0.555 0.000 0.906 176 G HN 0.439 nan 8.290 nan 0.000 0.460 177 F N -0.460 119.381 119.950 -0.182 0.000 2.678 177 F HA 0.533 5.060 4.527 0.001 0.000 0.308 177 F C -1.169 174.600 175.800 -0.052 0.000 1.118 177 F CA -1.848 56.088 58.000 -0.107 0.000 0.959 177 F CB 1.258 40.210 39.000 -0.081 0.000 1.305 177 F HN 0.246 nan 8.300 nan 0.000 0.443 178 N N 3.023 121.724 118.700 0.002 0.000 2.437 178 N HA 0.323 5.063 4.740 0.001 0.000 0.259 178 N C 0.248 175.769 175.510 0.018 0.000 0.983 178 N CA -0.401 52.606 53.050 -0.070 0.000 0.937 178 N CB 1.961 40.406 38.487 -0.070 0.000 1.122 178 N HN 0.833 nan 8.380 nan 0.000 0.499 179 M N -0.259 119.327 119.600 -0.024 0.000 2.562 179 M HA -0.044 4.437 4.480 0.001 0.000 0.257 179 M C 0.210 176.525 176.300 0.025 0.000 1.099 179 M CA 0.837 56.167 55.300 0.051 0.000 1.099 179 M CB 0.059 32.686 32.600 0.045 0.000 1.427 179 M HN 0.289 nan 8.290 nan 0.000 0.489 180 D N 0.431 120.831 120.400 -0.001 0.000 2.373 180 D HA 0.062 4.702 4.640 0.001 0.000 0.227 180 D C -0.181 176.108 176.300 -0.017 0.000 1.091 180 D CA -0.085 53.912 54.000 -0.004 0.000 0.840 180 D CB 1.072 41.868 40.800 -0.006 0.000 1.060 180 D HN -0.061 nan 8.370 nan 0.000 0.502 181 D N 1.537 121.930 120.400 -0.012 0.000 2.378 181 D HA -0.124 4.516 4.640 0.001 0.000 0.227 181 D C 1.573 177.850 176.300 -0.038 0.000 1.012 181 D CA 0.747 54.730 54.000 -0.027 0.000 0.905 181 D CB 0.282 41.072 40.800 -0.017 0.000 0.895 181 D HN 0.348 nan 8.370 nan 0.000 0.532 182 S N -1.190 114.495 115.700 -0.025 0.000 2.603 182 S HA 0.030 4.501 4.470 0.001 0.000 0.229 182 S C 0.762 175.336 174.600 -0.043 0.000 0.972 182 S CA -0.182 58.007 58.200 -0.019 0.000 0.935 182 S CB 0.063 63.263 63.200 -0.000 0.000 0.769 182 S HN 0.122 nan 8.310 nan 0.000 0.536 183 R N -0.422 120.028 120.500 -0.084 0.000 2.930 183 R HA 0.709 5.050 4.340 0.001 0.000 0.257 183 R C -0.116 176.034 176.300 -0.251 0.000 1.107 183 R CA -0.892 55.108 56.100 -0.166 0.000 0.999 183 R CB 0.664 30.898 30.300 -0.111 0.000 1.209 183 R HN 0.066 nan 8.270 nan 0.000 0.486 184 N N -0.886 117.565 118.700 -0.415 0.000 2.457 184 N HA -0.158 4.583 4.740 0.001 0.000 0.235 184 N C -0.958 173.991 175.510 -0.935 0.000 1.657 184 N CA 0.134 52.641 53.050 -0.905 0.000 3.296 184 N CB -1.013 36.783 38.487 -1.152 0.000 1.509 184 N HN 0.579 nan 8.380 nan 0.000 1.132 185 N N 1.590 120.048 118.700 -0.403 0.000 2.458 185 N HA 0.341 5.082 4.740 0.001 0.000 0.258 185 N C 0.907 176.398 175.510 -0.031 0.000 1.219 185 N CA 1.176 54.190 53.050 -0.060 0.000 0.902 185 N CB 0.268 38.826 38.487 0.118 0.000 1.076 185 N HN 0.594 nan 8.380 nan 0.000 0.455 186 G N 0.938 109.814 108.800 0.126 0.000 2.283 186 G HA2 -0.327 3.634 3.960 0.001 0.000 0.280 186 G HA3 -0.327 3.634 3.960 0.001 0.000 0.280 186 G C -0.250 174.666 174.900 0.027 0.000 1.029 186 G CA 0.216 45.427 45.100 0.184 0.000 0.840 186 G HN 0.651 nan 8.290 nan 0.000 0.505 187 E N -0.994 119.168 120.200 -0.065 0.000 2.373 187 E HA 0.641 4.991 4.350 0.001 0.000 0.263 187 E C 0.233 176.732 176.600 -0.168 0.000 1.073 187 E CA 0.188 56.548 56.400 -0.067 0.000 0.894 187 E CB 0.611 30.344 29.700 0.055 0.000 1.008 187 E HN 0.850 nan 8.360 nan 0.000 0.420 188 F N -1.318 118.312 119.950 -0.532 0.000 2.770 188 F HA 0.564 5.091 4.527 0.001 0.000 0.313 188 F C -1.347 173.755 175.800 -1.164 0.000 1.154 188 F CA -0.926 56.482 58.000 -0.986 0.000 0.923 188 F CB 1.429 40.050 39.000 -0.631 0.000 1.301 188 F HN 0.302 nan 8.300 nan 0.000 0.449 189 S N 1.120 116.070 115.700 -1.249 0.000 2.603 189 S HA 0.690 5.160 4.470 0.001 0.000 0.274 189 S C -1.749 172.590 174.600 -0.435 0.000 1.168 189 S CA -0.230 57.450 58.200 -0.866 0.000 0.963 189 S CB 1.767 64.361 63.200 -1.009 0.000 1.078 189 S HN 0.949 nan 8.310 nan 0.000 0.477 190 T N 4.869 119.346 114.554 -0.130 0.000 2.812 190 T HA 0.570 4.921 4.350 0.001 0.000 0.282 190 T C -1.161 173.510 174.700 -0.049 0.000 0.990 190 T CA -0.528 61.552 62.100 -0.034 0.000 0.960 190 T CB 1.495 70.436 68.868 0.122 0.000 0.948 190 T HN 0.694 nan 8.240 nan 0.000 0.438 191 Q N 2.193 121.976 119.800 -0.028 0.000 2.347 191 Q HA 0.613 4.953 4.340 0.001 0.000 0.271 191 Q C -1.018 174.982 176.000 0.000 0.000 1.064 191 Q CA -0.897 54.868 55.803 -0.063 0.000 0.800 191 Q CB 2.892 31.641 28.738 0.019 0.000 1.304 191 Q HN 0.597 nan 8.270 nan 0.000 0.438 192 E N 1.205 121.384 120.200 -0.035 0.000 2.413 192 E HA 0.485 4.836 4.350 0.001 0.000 0.277 192 E C -1.367 175.248 176.600 0.026 0.000 0.958 192 E CA -0.920 55.504 56.400 0.040 0.000 0.779 192 E CB 2.606 32.345 29.700 0.066 0.000 1.278 192 E HN 0.551 nan 8.360 nan 0.000 0.456 193 I N -0.402 120.220 120.570 0.087 0.000 2.377 193 I HA 0.462 4.632 4.170 0.001 0.000 0.293 193 I C -0.946 175.211 176.117 0.067 0.000 0.987 193 I CA -0.303 61.066 61.300 0.114 0.000 1.185 193 I CB 0.771 38.862 38.000 0.151 0.000 1.341 193 I HN 0.318 nan 8.210 nan 0.000 0.455 194 R N 6.239 126.778 120.500 0.065 0.000 2.562 194 R HA 0.858 5.199 4.340 0.001 0.000 0.298 194 R C -1.143 175.145 176.300 -0.019 0.000 0.961 194 R CA -1.017 55.054 56.100 -0.048 0.000 0.881 194 R CB 1.760 32.013 30.300 -0.079 0.000 1.159 194 R HN 0.815 nan 8.270 nan 0.000 0.450 195 A N 2.812 125.544 122.820 -0.147 0.000 2.386 195 A HA 0.768 5.089 4.320 0.001 0.000 0.311 195 A C -1.619 175.896 177.584 -0.115 0.000 1.068 195 A CA -0.678 51.371 52.037 0.021 0.000 0.743 195 A CB 1.231 20.284 19.000 0.088 0.000 1.258 195 A HN 0.637 nan 8.150 nan 0.000 0.429 196 Y N 0.353 120.749 120.300 0.160 0.000 2.442 196 Y HA 0.592 5.143 4.550 0.001 0.000 0.344 196 Y C -0.450 175.557 175.900 0.180 0.000 0.976 196 Y CA -0.841 57.370 58.100 0.185 0.000 1.040 196 Y CB 2.259 40.789 38.460 0.118 0.000 1.228 196 Y HN 0.527 nan 8.280 nan 0.000 0.451 197 L N 6.292 127.716 121.223 0.334 0.000 2.502 197 L HA 0.568 4.909 4.340 0.001 0.000 0.247 197 L C -2.765 174.253 176.870 0.246 0.000 1.180 197 L CA -2.092 52.904 54.840 0.260 0.000 0.956 197 L CB 0.640 42.814 42.059 0.191 0.000 1.282 197 L HN 0.258 nan 8.230 nan 0.000 0.470 198 P HA 0.165 nan 4.420 nan 0.000 0.271 198 P C -1.066 176.341 177.300 0.178 0.000 1.220 198 P CA 0.247 63.472 63.100 0.209 0.000 0.768 198 P CB 0.890 32.682 31.700 0.154 0.000 0.848 199 L N 3.069 124.397 121.223 0.175 0.000 2.365 199 L HA 0.503 4.844 4.340 0.001 0.000 0.273 199 L C 0.134 177.087 176.870 0.138 0.000 1.000 199 L CA -0.363 54.564 54.840 0.145 0.000 0.819 199 L CB 2.229 44.373 42.059 0.141 0.000 1.284 199 L HN 0.225 nan 8.230 nan 0.000 0.418 200 T N 4.578 119.199 114.554 0.112 0.000 2.864 200 T HA 0.465 4.815 4.350 0.001 0.000 0.299 200 T C -0.807 173.948 174.700 0.091 0.000 1.011 200 T CA -0.321 61.836 62.100 0.094 0.000 0.975 200 T CB 1.287 70.196 68.868 0.068 0.000 0.962 200 T HN 0.168 nan 8.240 nan 0.000 0.448 201 L N 3.738 125.032 121.223 0.117 0.000 2.471 201 L HA 0.552 4.893 4.340 0.001 0.000 0.263 201 L C 0.946 177.904 176.870 0.147 0.000 0.985 201 L CA 0.758 55.673 54.840 0.125 0.000 0.868 201 L CB 0.150 42.289 42.059 0.134 0.000 1.203 201 L HN 0.942 nan 8.230 nan 0.000 0.429 202 G N 5.406 114.244 108.800 0.064 0.000 2.574 202 G HA2 -0.392 3.569 3.960 0.001 0.000 0.301 202 G HA3 -0.392 3.569 3.960 0.001 0.000 0.301 202 G C 0.754 175.587 174.900 -0.112 0.000 1.166 202 G CA 0.575 45.678 45.100 0.004 0.000 0.971 202 G HN 0.557 nan 8.290 nan 0.000 0.542 203 N N 1.839 120.368 118.700 -0.286 0.000 2.336 203 N HA 0.157 4.897 4.740 0.001 0.000 0.189 203 N C 0.230 175.297 175.510 -0.737 0.000 1.113 203 N CA 0.577 53.242 53.050 -0.641 0.000 0.858 203 N CB -0.004 37.847 38.487 -1.060 0.000 0.970 203 N HN 0.664 nan 8.380 nan 0.000 0.471 204 H N -0.755 118.241 119.070 -0.122 0.000 2.467 204 H HA 0.429 4.986 4.556 0.001 0.000 0.326 204 H C -0.267 175.035 175.328 -0.044 0.000 1.094 204 H CA -0.353 55.669 56.048 -0.044 0.000 1.253 204 H CB 1.105 30.960 29.762 0.155 0.000 1.439 204 H HN -0.163 nan 8.280 nan 0.000 0.479 205 S N 2.565 118.269 115.700 0.006 0.000 2.552 205 S HA 0.403 4.873 4.470 0.001 0.000 0.314 205 S C -0.793 173.895 174.600 0.147 0.000 1.099 205 S CA -0.840 57.421 58.200 0.101 0.000 1.070 205 S CB 1.533 64.817 63.200 0.139 0.000 0.998 205 S HN 0.453 nan 8.310 nan 0.000 0.474 206 V N 3.159 123.224 119.914 0.251 0.000 2.483 206 V HA 0.835 4.955 4.120 0.001 0.000 0.297 206 V C -0.591 175.697 176.094 0.324 0.000 1.027 206 V CA -0.091 62.399 62.300 0.317 0.000 0.855 206 V CB 1.631 33.647 31.823 0.322 0.000 0.995 206 V HN 0.947 nan 8.190 nan 0.000 0.424 207 T N 7.759 122.571 114.554 0.429 0.000 2.930 207 T HA 0.621 4.971 4.350 0.001 0.000 0.313 207 T C -3.002 171.955 174.700 0.428 0.000 1.019 207 T CA -1.859 60.490 62.100 0.414 0.000 1.004 207 T CB 1.738 70.858 68.868 0.420 0.000 0.987 207 T HN 0.608 nan 8.240 nan 0.000 0.456 208 P HA 0.292 nan 4.420 nan 0.000 0.271 208 P C -1.245 176.194 177.300 0.232 0.000 1.216 208 P CA 0.024 63.227 63.100 0.171 0.000 0.771 208 P CB -0.075 31.700 31.700 0.125 0.000 0.864 209 Y N -0.981 119.380 120.300 0.102 0.000 2.644 209 Y HA 0.868 5.418 4.550 0.001 0.000 0.338 209 Y C -0.762 175.108 175.900 -0.049 0.000 1.119 209 Y CA -1.182 56.893 58.100 -0.042 0.000 1.060 209 Y CB 1.234 39.587 38.460 -0.179 0.000 1.294 209 Y HN 0.391 nan 8.280 nan 0.000 0.472 210 T N 1.000 115.606 114.554 0.086 0.000 2.923 210 T HA 0.604 4.954 4.350 0.001 0.000 0.311 210 T C -1.708 173.017 174.700 0.041 0.000 1.183 210 T CA -0.959 61.186 62.100 0.075 0.000 1.020 210 T CB 1.207 70.110 68.868 0.058 0.000 1.165 210 T HN 0.831 nan 8.240 nan 0.000 0.482 211 R N 3.200 123.744 120.500 0.073 0.000 2.494 211 R HA 0.649 4.989 4.340 0.001 0.000 0.305 211 R C -0.824 175.519 176.300 0.071 0.000 0.959 211 R CA -0.793 55.324 56.100 0.029 0.000 0.864 211 R CB 1.703 32.006 30.300 0.005 0.000 1.159 211 R HN 0.506 nan 8.270 nan 0.000 0.446 212 I N 1.581 122.189 120.570 0.063 0.000 2.362 212 I HA 0.260 4.431 4.170 0.001 0.000 0.289 212 I C 0.870 177.038 176.117 0.084 0.000 0.994 212 I CA -0.421 60.926 61.300 0.078 0.000 1.158 212 I CB 1.960 40.002 38.000 0.069 0.000 1.315 212 I HN 0.677 nan 8.210 nan 0.000 0.451 213 G N 5.015 113.875 108.800 0.100 0.000 2.441 213 G HA2 0.311 4.272 3.960 0.001 0.000 0.243 213 G HA3 0.311 4.272 3.960 0.001 0.000 0.243 213 G C 0.301 175.252 174.900 0.085 0.000 1.281 213 G CA -0.127 45.030 45.100 0.095 0.000 0.854 213 G HN 0.458 nan 8.290 nan 0.000 0.560 214 L N 0.642 121.913 121.223 0.080 0.000 2.541 214 L HA 0.434 4.774 4.340 0.001 0.000 0.187 214 L C 0.439 177.360 176.870 0.085 0.000 1.098 214 L CA 1.053 55.949 54.840 0.092 0.000 0.846 214 L CB -0.084 42.049 42.059 0.124 0.000 1.151 214 L HN 0.691 nan 8.230 nan 0.000 0.492 215 D N -1.127 119.318 120.400 0.075 0.000 2.836 215 D HA 0.471 5.112 4.640 0.001 0.000 0.215 215 D C -1.019 175.310 176.300 0.048 0.000 1.255 215 D CA -0.442 53.608 54.000 0.083 0.000 0.822 215 D CB 1.536 42.405 40.800 0.114 0.000 1.656 215 D HN -0.002 nan 8.370 nan 0.000 0.511 216 R N 3.818 124.358 120.500 0.067 0.000 2.522 216 R HA 0.553 4.894 4.340 0.001 0.000 0.273 216 R C -1.605 174.757 176.300 0.103 0.000 1.133 216 R CA -0.702 55.383 56.100 -0.025 0.000 0.969 216 R CB 0.911 31.136 30.300 -0.126 0.000 1.235 216 R HN 0.556 nan 8.270 nan 0.000 0.433 217 W N 1.719 123.024 121.300 0.007 0.000 3.075 217 W HA 0.678 5.338 4.660 0.001 0.000 0.334 217 W C -1.561 174.956 176.519 -0.004 0.000 1.243 217 W CA -0.937 56.384 57.345 -0.040 0.000 1.170 217 W CB 1.192 30.591 29.460 -0.100 0.000 1.452 217 W HN 0.680 nan 8.180 nan 0.000 0.572 218 S N -0.166 115.726 115.700 0.320 0.000 2.661 218 S HA 0.553 5.023 4.470 0.001 0.000 0.285 218 S C -1.170 173.418 174.600 -0.020 0.000 1.138 218 S CA -0.887 57.260 58.200 -0.089 0.000 0.855 218 S CB 2.505 65.584 63.200 -0.202 0.000 1.136 218 S HN 0.627 nan 8.310 nan 0.000 0.484 219 N N -0.131 118.353 118.700 -0.360 0.000 2.635 219 N HA 0.197 4.937 4.740 0.001 0.000 0.252 219 N C -0.705 174.838 175.510 0.054 0.000 1.589 219 N CA -0.357 52.668 53.050 -0.042 0.000 0.828 219 N CB 0.401 38.962 38.487 0.122 0.000 1.403 219 N HN 0.805 nan 8.380 nan 0.000 0.518 220 W N 0.176 121.638 121.300 0.269 0.000 2.519 220 W HA -0.010 4.650 4.660 0.001 0.000 0.266 220 W C 1.473 178.099 176.519 0.178 0.000 1.253 220 W CA 0.157 57.638 57.345 0.227 0.000 1.274 220 W CB 0.103 29.640 29.460 0.127 0.000 1.114 220 W HN 0.355 nan 8.180 nan 0.000 0.596 221 D N 0.093 120.669 120.400 0.292 0.000 2.427 221 D HA -0.104 4.536 4.640 0.001 0.000 0.224 221 D C 1.588 177.890 176.300 0.005 0.000 1.157 221 D CA -0.416 53.644 54.000 0.100 0.000 0.828 221 D CB -1.581 39.278 40.800 0.098 0.000 0.974 221 D HN 0.413 nan 8.370 nan 0.000 0.498 222 W N 0.727 122.067 121.300 0.067 0.000 2.331 222 W HA -0.267 4.393 4.660 0.001 0.000 0.291 222 W C 1.243 177.780 176.519 0.030 0.000 1.214 222 W CA 0.989 58.354 57.345 0.033 0.000 1.228 222 W CB -0.945 28.531 29.460 0.027 0.000 1.135 222 W HN 0.147 nan 8.180 nan 0.000 0.537 223 Q N 1.046 120.189 119.800 -1.096 0.000 2.172 223 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 223 Q C 1.650 177.407 176.000 -0.405 0.000 0.964 223 Q CA 2.249 57.407 55.803 -1.075 0.000 0.855 223 Q CB -0.412 27.580 28.738 -1.243 0.000 0.918 223 Q HN 0.232 nan 8.270 nan 0.000 0.444 224 D N -0.813 119.426 120.400 -0.269 0.000 2.380 224 D HA 0.020 4.660 4.640 0.001 0.000 0.212 224 D C -0.352 175.915 176.300 -0.054 0.000 1.021 224 D CA 0.524 54.448 54.000 -0.127 0.000 0.884 224 D CB 0.402 41.141 40.800 -0.101 0.000 1.001 224 D HN 0.251 nan 8.370 nan 0.000 0.506 225 D N 0.613 120.996 120.400 -0.028 0.000 2.363 225 D HA 0.137 4.778 4.640 0.001 0.000 0.258 225 D C 0.665 177.007 176.300 0.069 0.000 1.259 225 D CA -0.326 53.686 54.000 0.020 0.000 0.921 225 D CB 0.550 41.364 40.800 0.023 0.000 1.201 225 D HN -0.153 nan 8.370 nan 0.000 0.524 226 I N 1.466 122.087 120.570 0.084 0.000 2.614 226 I HA -0.027 4.144 4.170 0.001 0.000 0.258 226 I C 0.553 176.709 176.117 0.065 0.000 1.189 226 I CA 0.745 62.128 61.300 0.138 0.000 1.462 226 I CB 0.142 38.219 38.000 0.129 0.000 1.092 226 I HN 0.430 nan 8.210 nan 0.000 0.442 227 E N 1.141 121.349 120.200 0.014 0.000 2.373 227 E HA 0.135 4.485 4.350 0.001 0.000 0.263 227 E C -0.116 176.454 176.600 -0.050 0.000 1.073 227 E CA -0.409 55.963 56.400 -0.046 0.000 0.894 227 E CB 0.849 30.516 29.700 -0.056 0.000 1.008 227 E HN 0.211 nan 8.360 nan 0.000 0.420 228 R N 1.676 122.090 120.500 -0.142 0.000 2.490 228 R HA 0.079 4.419 4.340 0.001 0.000 0.278 228 R C -0.342 175.912 176.300 -0.078 0.000 1.069 228 R CA -0.267 55.748 56.100 -0.141 0.000 1.080 228 R CB 0.584 30.602 30.300 -0.469 0.000 1.030 228 R HN 0.345 nan 8.270 nan 0.000 0.491 229 E N 1.208 121.403 120.200 -0.009 0.000 2.175 229 E HA 0.355 4.705 4.350 0.001 0.000 0.278 229 E C 0.029 176.485 176.600 -0.240 0.000 0.969 229 E CA -0.711 55.642 56.400 -0.078 0.000 0.796 229 E CB 1.673 31.368 29.700 -0.008 0.000 1.104 229 E HN 0.718 nan 8.360 nan 0.000 0.395 230 G N 2.069 110.705 108.800 -0.274 0.000 2.462 230 G HA2 0.552 4.512 3.960 0.001 0.000 0.319 230 G HA3 0.552 4.512 3.960 0.001 0.000 0.319 230 G C -0.566 174.053 174.900 -0.469 0.000 1.171 230 G CA -0.338 44.611 45.100 -0.252 0.000 0.920 230 G HN 0.468 nan 8.290 nan 0.000 0.499 231 H N -0.609 118.518 119.070 0.095 0.000 3.017 231 H HA 0.398 4.954 4.556 0.001 0.000 0.346 231 H C -1.601 173.744 175.328 0.029 0.000 1.286 231 H CA -0.642 55.441 56.048 0.059 0.000 1.120 231 H CB 2.458 32.124 29.762 -0.160 0.000 1.860 231 H HN 0.460 nan 8.280 nan 0.000 0.542 232 D N 0.865 121.438 120.400 0.289 0.000 2.620 232 D HA 0.378 5.018 4.640 0.001 0.000 0.252 232 D C -1.026 175.616 176.300 0.570 0.000 1.207 232 D CA -0.185 53.976 54.000 0.268 0.000 0.884 232 D CB 1.252 42.168 40.800 0.193 0.000 1.262 232 D HN 0.082 nan 8.370 nan 0.000 0.552 233 F N 1.826 121.799 119.950 0.038 0.000 2.520 233 F HA 0.515 5.042 4.527 0.001 0.000 0.322 233 F C 0.175 176.011 175.800 0.060 0.000 1.103 233 F CA -1.033 56.975 58.000 0.014 0.000 0.926 233 F CB 1.526 40.490 39.000 -0.060 0.000 1.154 233 F HN 0.145 nan 8.300 nan 0.000 0.453 234 N N 2.471 121.343 118.700 0.287 0.000 2.249 234 N HA 0.457 5.197 4.740 0.001 0.000 0.296 234 N C -1.235 174.499 175.510 0.372 0.000 1.051 234 N CA -0.696 52.520 53.050 0.277 0.000 0.815 234 N CB 3.468 42.076 38.487 0.201 0.000 1.487 234 N HN 0.574 nan 8.380 nan 0.000 0.475 235 R N 1.033 121.695 120.500 0.270 0.000 2.686 235 R HA 0.638 4.978 4.340 0.001 0.000 0.286 235 R C -1.177 175.263 176.300 0.232 0.000 0.969 235 R CA -0.717 55.509 56.100 0.210 0.000 0.898 235 R CB 1.660 32.025 30.300 0.109 0.000 1.183 235 R HN 0.419 nan 8.270 nan 0.000 0.456 236 V N -0.010 120.024 119.914 0.200 0.000 2.876 236 V HA 1.023 5.143 4.120 0.001 0.000 0.312 236 V C -0.561 175.436 176.094 -0.161 0.000 1.085 236 V CA -0.258 62.078 62.300 0.060 0.000 0.945 236 V CB 1.767 33.710 31.823 0.200 0.000 1.017 236 V HN 0.915 nan 8.190 nan 0.000 0.428 237 G N 1.720 110.170 108.800 -0.584 0.000 2.645 237 G HA2 0.704 4.664 3.960 0.001 0.000 0.292 237 G HA3 0.704 4.664 3.960 0.001 0.000 0.292 237 G C -2.260 172.273 174.900 -0.612 0.000 1.415 237 G CA -0.682 44.035 45.100 -0.639 0.000 0.785 237 G HN 1.358 nan 8.290 nan 0.000 0.483 238 L N -0.085 121.057 121.223 -0.135 0.000 2.436 238 L HA 0.822 5.162 4.340 0.001 0.000 0.268 238 L C -1.701 175.407 176.870 0.396 0.000 0.974 238 L CA -0.831 54.084 54.840 0.126 0.000 0.826 238 L CB 1.890 44.036 42.059 0.146 0.000 1.291 238 L HN 0.545 nan 8.230 nan 0.000 0.406 239 F N 5.166 125.336 119.950 0.367 0.000 2.443 239 F HA 0.579 5.107 4.527 0.001 0.000 0.335 239 F C -1.591 174.422 175.800 0.356 0.000 1.104 239 F CA -0.418 57.813 58.000 0.385 0.000 1.013 239 F CB 1.238 40.472 39.000 0.390 0.000 1.136 239 F HN 0.529 nan 8.300 nan 0.000 0.470 240 Y N 4.490 124.385 120.300 -0.674 0.000 2.406 240 Y HA 0.706 5.256 4.550 0.001 0.000 0.340 240 Y C -0.705 174.786 175.900 -0.682 0.000 0.975 240 Y CA -0.701 57.125 58.100 -0.456 0.000 1.056 240 Y CB 1.840 40.216 38.460 -0.140 0.000 1.210 240 Y HN 0.818 nan 8.280 nan 0.000 0.448 241 G N 3.476 111.690 108.800 -0.977 0.000 2.642 241 G HA2 0.489 4.449 3.960 0.001 0.000 0.293 241 G HA3 0.489 4.449 3.960 0.001 0.000 0.293 241 G C -2.748 171.737 174.900 -0.692 0.000 1.341 241 G CA -0.852 43.855 45.100 -0.655 0.000 0.916 241 G HN 0.644 nan 8.290 nan 0.000 0.474 242 Y N 0.633 120.637 120.300 -0.492 0.000 2.441 242 Y HA 0.516 5.066 4.550 0.001 0.000 0.334 242 Y C -1.594 174.117 175.900 -0.315 0.000 1.061 242 Y CA -0.943 56.875 58.100 -0.470 0.000 1.032 242 Y CB 2.442 40.631 38.460 -0.453 0.000 1.266 242 Y HN 0.593 nan 8.280 nan 0.000 0.441 243 D N 3.880 123.787 120.400 -0.823 0.000 2.192 243 D HA 0.249 4.889 4.640 0.001 0.000 0.246 243 D C -0.799 175.113 176.300 -0.646 0.000 1.042 243 D CA -0.183 53.535 54.000 -0.471 0.000 0.847 243 D CB 0.868 41.470 40.800 -0.330 0.000 1.186 243 D HN 0.487 nan 8.370 nan 0.000 0.461 244 F N 1.231 121.096 119.950 -0.141 0.000 2.684 244 F HA 0.212 4.739 4.527 0.001 0.000 0.298 244 F C 0.600 176.423 175.800 0.038 0.000 1.120 244 F CA -0.247 57.765 58.000 0.021 0.000 1.332 244 F CB 0.402 39.498 39.000 0.160 0.000 0.986 244 F HN 0.272 nan 8.300 nan 0.000 0.524 245 Q N 1.065 120.946 119.800 0.135 0.000 2.835 245 Q HA 0.186 4.526 4.340 0.001 0.000 0.235 245 Q C 0.346 176.406 176.000 0.100 0.000 1.313 245 Q CA -0.072 55.763 55.803 0.053 0.000 1.053 245 Q CB -0.408 28.320 28.738 -0.015 0.000 1.443 245 Q HN 0.564 nan 8.270 nan 0.000 0.576 246 N N -1.167 117.627 118.700 0.158 0.000 2.073 246 N HA 0.086 4.826 4.740 0.001 0.000 0.227 246 N C 0.099 175.734 175.510 0.209 0.000 1.367 246 N CA -0.491 52.662 53.050 0.171 0.000 0.775 246 N CB 0.924 39.527 38.487 0.193 0.000 1.234 246 N HN 0.271 nan 8.380 nan 0.000 0.512 247 G N 1.675 110.521 108.800 0.077 0.000 4.662 247 G HA2 0.303 4.263 3.960 0.001 0.000 0.328 247 G HA3 0.303 4.263 3.960 0.001 0.000 0.328 247 G C -0.451 174.540 174.900 0.152 0.000 1.451 247 G CA -0.323 44.817 45.100 0.067 0.000 1.154 247 G HN 0.190 nan 8.290 nan 0.000 0.547 248 L N 2.053 123.533 121.223 0.428 0.000 2.417 248 L HA 0.727 5.068 4.340 0.001 0.000 0.268 248 L C 0.050 177.164 176.870 0.406 0.000 1.158 248 L CA 0.105 55.234 54.840 0.482 0.000 0.819 248 L CB 1.593 43.816 42.059 0.272 0.000 1.112 248 L HN 0.414 nan 8.230 nan 0.000 0.458 249 S N 3.845 119.774 115.700 0.381 0.000 2.570 249 S HA 0.763 5.233 4.470 0.001 0.000 0.270 249 S C -0.763 174.057 174.600 0.367 0.000 1.149 249 S CA -0.574 57.870 58.200 0.407 0.000 0.837 249 S CB 1.816 65.149 63.200 0.222 0.000 1.124 249 S HN 0.721 nan 8.310 nan 0.000 0.465 250 V N -1.227 118.908 119.914 0.369 0.000 3.102 250 V HA 1.038 5.158 4.120 0.001 0.000 0.312 250 V C -0.447 175.762 176.094 0.191 0.000 1.135 250 V CA -0.294 62.181 62.300 0.293 0.000 1.022 250 V CB 1.225 33.250 31.823 0.336 0.000 1.056 250 V HN 1.774 nan 8.190 nan 0.000 0.436 251 S N 1.907 117.706 115.700 0.165 0.000 2.550 251 S HA 0.876 5.347 4.470 0.001 0.000 0.270 251 S C -1.862 172.789 174.600 0.084 0.000 1.145 251 S CA -0.692 57.533 58.200 0.042 0.000 0.852 251 S CB 1.922 65.184 63.200 0.104 0.000 1.119 251 S HN 1.107 nan 8.310 nan 0.000 0.465 252 L N 1.334 122.557 121.223 0.000 0.000 2.422 252 L HA 0.770 5.110 4.340 0.001 0.000 0.264 252 L C -0.595 176.333 176.870 0.097 0.000 0.984 252 L CA -0.220 54.680 54.840 0.101 0.000 0.819 252 L CB 1.834 43.977 42.059 0.139 0.000 1.330 252 L HN 1.092 nan 8.230 nan 0.000 0.410 253 E N 1.759 122.092 120.200 0.222 0.000 2.343 253 E HA 0.485 4.836 4.350 0.001 0.000 0.278 253 E C -2.199 174.621 176.600 0.367 0.000 0.910 253 E CA -0.577 56.045 56.400 0.370 0.000 0.757 253 E CB 2.281 32.341 29.700 0.601 0.000 1.218 253 E HN 0.451 nan 8.360 nan 0.000 0.435 254 Y N 2.325 122.776 120.300 0.252 0.000 2.492 254 Y HA 0.778 5.328 4.550 0.001 0.000 0.346 254 Y C -1.864 174.185 175.900 0.248 0.000 0.997 254 Y CA -0.422 57.795 58.100 0.196 0.000 1.025 254 Y CB 2.036 40.548 38.460 0.088 0.000 1.263 254 Y HN 0.631 nan 8.280 nan 0.000 0.454 255 A N 5.305 127.588 122.820 -0.894 0.000 2.520 255 A HA 0.664 4.984 4.320 0.001 0.000 0.298 255 A C -2.456 174.725 177.584 -0.671 0.000 1.051 255 A CA -0.563 51.165 52.037 -0.514 0.000 0.690 255 A CB 0.969 19.981 19.000 0.020 0.000 1.281 255 A HN 0.760 nan 8.150 nan 0.000 0.402 256 F N 0.826 120.495 119.950 -0.470 0.000 2.480 256 F HA 0.698 5.226 4.527 0.001 0.000 0.329 256 F C 0.078 175.617 175.800 -0.435 0.000 1.091 256 F CA -0.202 57.520 58.000 -0.462 0.000 0.972 256 F CB 1.561 40.292 39.000 -0.448 0.000 1.150 256 F HN 0.676 nan 8.300 nan 0.000 0.467 257 E N 5.859 125.324 120.200 -1.224 0.000 2.246 257 E HA 0.194 4.544 4.350 0.001 0.000 0.266 257 E C -1.696 174.284 176.600 -1.034 0.000 0.880 257 E CA -0.717 55.253 56.400 -0.717 0.000 0.762 257 E CB 1.123 30.612 29.700 -0.352 0.000 1.180 257 E HN 0.611 nan 8.360 nan 0.000 0.416 258 W N 4.100 125.178 121.300 -0.370 0.000 2.331 258 W HA 0.267 4.927 4.660 0.001 0.000 0.306 258 W C -0.268 176.006 176.519 -0.409 0.000 1.162 258 W CA -0.607 56.580 57.345 -0.263 0.000 1.232 258 W CB 1.274 30.728 29.460 -0.010 0.000 1.235 258 W HN 0.408 nan 8.180 nan 0.000 0.479 259 Q N 2.690 122.260 119.800 -0.383 0.000 2.506 259 Q HA 0.133 4.474 4.340 0.001 0.000 0.242 259 Q C -0.747 175.019 176.000 -0.390 0.000 1.060 259 Q CA -0.535 54.793 55.803 -0.791 0.000 0.826 259 Q CB 1.234 29.295 28.738 -1.128 0.000 1.169 259 Q HN 0.265 nan 8.270 nan 0.000 0.521 260 D N 2.617 122.964 120.400 -0.087 0.000 2.277 260 D HA 0.171 4.811 4.640 0.001 0.000 0.249 260 D C -0.026 176.266 176.300 -0.015 0.000 1.134 260 D CA 0.084 54.072 54.000 -0.020 0.000 0.863 260 D CB 0.801 41.668 40.800 0.111 0.000 1.143 260 D HN 0.354 nan 8.370 nan 0.000 0.458 261 H N 1.034 120.303 119.070 0.331 0.000 2.567 261 H HA 0.198 4.755 4.556 0.001 0.000 0.345 261 H C 0.312 175.759 175.328 0.197 0.000 1.169 261 H CA -0.661 55.606 56.048 0.365 0.000 1.227 261 H CB 1.618 31.614 29.762 0.390 0.000 1.607 261 H HN 0.255 nan 8.280 nan 0.000 0.534 262 D N 0.213 120.758 120.400 0.242 0.000 2.149 262 D HA -0.094 4.546 4.640 0.001 0.000 0.201 262 D C 0.707 177.086 176.300 0.130 0.000 0.972 262 D CA 1.244 55.324 54.000 0.133 0.000 0.835 262 D CB 0.451 41.285 40.800 0.057 0.000 0.966 262 D HN 0.657 nan 8.370 nan 0.000 0.476 263 E N 0.009 120.296 120.200 0.146 0.000 2.185 263 E HA 0.530 4.881 4.350 0.001 0.000 0.261 263 E C -0.388 176.297 176.600 0.143 0.000 0.879 263 E CA -1.046 55.427 56.400 0.122 0.000 0.756 263 E CB 1.845 31.591 29.700 0.078 0.000 1.152 263 E HN 0.006 nan 8.360 nan 0.000 0.416 264 G N 3.346 112.230 108.800 0.140 0.000 2.380 264 G HA2 0.002 3.962 3.960 0.001 0.000 0.250 264 G HA3 0.002 3.962 3.960 0.001 0.000 0.250 264 G C -1.214 173.814 174.900 0.214 0.000 1.578 264 G CA -1.085 44.116 45.100 0.169 0.000 0.974 264 G HN 0.474 nan 8.290 nan 0.000 0.680 265 D N 1.269 121.771 120.400 0.170 0.000 2.506 265 D HA 0.349 4.989 4.640 0.001 0.000 0.234 265 D C 1.271 177.756 176.300 0.309 0.000 1.143 265 D CA 0.753 54.868 54.000 0.191 0.000 0.871 265 D CB 0.843 41.726 40.800 0.138 0.000 1.190 265 D HN 0.388 nan 8.370 nan 0.000 0.459 266 S N 1.456 117.309 115.700 0.256 0.000 2.593 266 S HA 0.175 4.645 4.470 0.001 0.000 0.269 266 S C 0.101 174.818 174.600 0.196 0.000 1.334 266 S CA -0.510 57.824 58.200 0.225 0.000 1.015 266 S CB 0.769 64.061 63.200 0.153 0.000 0.912 266 S HN 0.329 nan 8.310 nan 0.000 0.541 267 D N 0.899 121.367 120.400 0.114 0.000 2.374 267 D HA 0.424 5.065 4.640 0.001 0.000 0.239 267 D C -0.591 175.660 176.300 -0.081 0.000 0.991 267 D CA -0.602 53.433 54.000 0.059 0.000 0.960 267 D CB 1.268 42.120 40.800 0.087 0.000 1.284 267 D HN 0.307 nan 8.370 nan 0.000 0.512 268 K N 1.151 121.489 120.400 -0.104 0.000 2.426 268 K HA 0.440 4.760 4.320 0.001 0.000 0.254 268 K C -1.046 175.299 176.600 -0.425 0.000 0.936 268 K CA -0.736 55.363 56.287 -0.313 0.000 0.801 268 K CB 2.317 34.818 32.500 0.001 0.000 1.139 268 K HN 0.382 nan 8.250 nan 0.000 0.424 269 F N 3.118 122.462 119.950 -1.009 0.000 2.540 269 F HA 0.411 4.938 4.527 0.001 0.000 0.317 269 F C -0.755 174.476 175.800 -0.948 0.000 1.104 269 F CA -0.585 56.971 58.000 -0.741 0.000 0.913 269 F CB 1.402 40.060 39.000 -0.570 0.000 1.170 269 F HN 0.459 nan 8.300 nan 0.000 0.450 270 H N 5.147 123.615 119.070 -1.004 0.000 2.538 270 H HA 0.260 4.817 4.556 0.001 0.000 0.353 270 H C -1.809 172.973 175.328 -0.910 0.000 1.109 270 H CA -0.566 55.071 56.048 -0.685 0.000 1.192 270 H CB 2.168 31.808 29.762 -0.202 0.000 1.555 270 H HN 0.794 nan 8.280 nan 0.000 0.518 271 Y N 1.529 121.491 120.300 -0.563 0.000 2.446 271 Y HA 0.607 5.157 4.550 0.001 0.000 0.345 271 Y C -1.623 174.209 175.900 -0.114 0.000 0.984 271 Y CA -0.783 57.140 58.100 -0.294 0.000 1.058 271 Y CB 1.516 39.941 38.460 -0.058 0.000 1.220 271 Y HN 0.753 nan 8.280 nan 0.000 0.455 272 A N 3.497 125.813 122.820 -0.841 0.000 2.455 272 A HA 0.851 5.171 4.320 0.001 0.000 0.300 272 A C -0.957 176.253 177.584 -0.624 0.000 1.040 272 A CA -0.175 51.565 52.037 -0.496 0.000 0.697 272 A CB 1.215 20.155 19.000 -0.100 0.000 1.265 272 A HN 1.383 nan 8.150 nan 0.000 0.407 273 G N -0.044 108.584 108.800 -0.287 0.000 2.696 273 G HA2 0.714 4.674 3.960 0.001 0.000 0.295 273 G HA3 0.714 4.674 3.960 0.001 0.000 0.295 273 G C -1.209 173.751 174.900 0.099 0.000 1.398 273 G CA -0.268 44.786 45.100 -0.077 0.000 0.920 273 G HN 1.618 nan 8.290 nan 0.000 0.492 274 V N -0.624 119.377 119.914 0.145 0.000 2.735 274 V HA 1.014 5.135 4.120 0.001 0.000 0.310 274 V C 0.396 176.612 176.094 0.204 0.000 1.061 274 V CA -0.308 62.094 62.300 0.169 0.000 0.913 274 V CB 1.314 33.225 31.823 0.147 0.000 1.005 274 V HN 1.377 nan 8.190 nan 0.000 0.428 275 G N 1.371 110.301 108.800 0.217 0.000 2.695 275 G HA2 0.769 4.729 3.960 0.001 0.000 0.290 275 G HA3 0.769 4.729 3.960 0.001 0.000 0.290 275 G C -1.582 173.450 174.900 0.219 0.000 1.410 275 G CA -0.746 44.495 45.100 0.235 0.000 0.844 275 G HN 1.029 nan 8.290 nan 0.000 0.478 276 V N 1.066 121.104 119.914 0.208 0.000 2.789 276 V HA 0.748 4.868 4.120 0.001 0.000 0.311 276 V C -0.768 175.457 176.094 0.218 0.000 1.073 276 V CA -1.075 61.341 62.300 0.194 0.000 0.921 276 V CB 1.673 33.569 31.823 0.122 0.000 1.009 276 V HN 1.096 nan 8.190 nan 0.000 0.426 277 N N 1.596 120.449 118.700 0.255 0.000 2.972 277 N HA 0.484 5.224 4.740 0.001 0.000 0.262 277 N C -1.941 173.771 175.510 0.337 0.000 1.478 277 N CA -0.728 52.483 53.050 0.268 0.000 0.841 277 N CB 2.631 41.316 38.487 0.330 0.000 1.512 277 N HN 0.721 nan 8.380 nan 0.000 0.548 278 Y N 0.311 120.727 120.300 0.193 0.000 2.315 278 Y HA 0.414 4.964 4.550 0.001 0.000 0.324 278 Y C -1.168 174.945 175.900 0.355 0.000 1.062 278 Y CA -0.445 57.786 58.100 0.219 0.000 1.159 278 Y CB 1.460 40.006 38.460 0.144 0.000 1.145 278 Y HN 0.601 nan 8.280 nan 0.000 0.442 279 S N 6.915 122.460 115.700 -0.259 0.000 2.513 279 S HA 0.650 5.120 4.470 0.001 0.000 0.276 279 S C -0.815 173.681 174.600 -0.174 0.000 1.254 279 S CA -0.408 57.711 58.200 -0.135 0.000 1.053 279 S CB 0.348 63.486 63.200 -0.102 0.000 0.958 279 S HN 0.582 nan 8.310 nan 0.000 0.491 280 F N 0.000 119.896 119.950 -0.089 0.000 2.286 280 F HA 0.000 4.527 4.527 0.001 0.000 0.279 280 F CA 0.000 58.025 58.000 0.042 0.000 1.383 280 F CB 0.000 39.055 39.000 0.092 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574