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 3abl_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.322 175.328 -0.009 0.000 0.993 3 H CA 0.000 56.050 56.048 0.003 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 4 Q N 0.919 120.313 119.800 -0.677 0.000 2.235 4 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 4 Q C -0.567 175.132 176.000 -0.503 0.000 0.951 4 Q CA -0.382 55.109 55.803 -0.521 0.000 0.890 4 Q CB 1.885 30.229 28.738 -0.656 0.000 1.279 4 Q HN 0.637 nan 8.270 nan 0.000 0.444 5 T N -1.117 113.277 114.554 -0.266 0.000 3.339 5 T HA 0.233 4.583 4.350 0.000 0.000 0.292 5 T C -0.549 174.107 174.700 -0.074 0.000 1.012 5 T CA -0.306 61.723 62.100 -0.119 0.000 0.937 5 T CB -0.568 68.306 68.868 0.011 0.000 1.164 5 T HN 0.822 nan 8.240 nan 0.000 0.509 6 H N -1.248 117.824 119.070 0.003 0.000 2.737 6 H HA 0.853 5.409 4.556 0.000 0.000 0.358 6 H C 0.906 176.201 175.328 -0.056 0.000 1.187 6 H CA -0.916 55.145 56.048 0.020 0.000 1.221 6 H CB 1.213 31.069 29.762 0.156 0.000 1.799 6 H HN -0.010 nan 8.280 nan 0.000 0.568 7 A N 0.383 123.172 122.820 -0.052 0.000 2.275 7 A HA 0.155 4.475 4.320 0.000 0.000 0.212 7 A C -0.477 176.985 177.584 -0.202 0.000 1.201 7 A CA -0.232 51.682 52.037 -0.205 0.000 0.843 7 A CB -0.875 17.936 19.000 -0.315 0.000 0.873 7 A HN 0.523 nan 8.150 nan 0.000 0.492 8 Y N -0.612 119.944 120.300 0.426 0.000 2.300 8 Y HA 0.303 4.853 4.550 0.000 0.000 0.328 8 Y C 0.804 176.912 175.900 0.347 0.000 1.270 8 Y CA -0.481 57.799 58.100 0.300 0.000 1.352 8 Y CB 0.294 38.818 38.460 0.107 0.000 1.286 8 Y HN 0.331 nan 8.280 nan 0.000 0.536 9 H N 3.529 122.782 119.070 0.305 0.000 2.594 9 H HA 0.279 4.835 4.556 0.000 0.000 0.304 9 H C -0.865 174.533 175.328 0.117 0.000 1.068 9 H CA -1.004 55.153 56.048 0.182 0.000 1.308 9 H CB 0.476 30.319 29.762 0.136 0.000 1.409 9 H HN 0.426 nan 8.280 nan 0.000 0.460 10 M N 6.201 125.962 119.600 0.269 0.000 2.105 10 M HA 0.125 4.605 4.480 0.000 0.000 0.350 10 M C -0.524 175.713 176.300 -0.105 0.000 1.308 10 M CA -0.509 54.826 55.300 0.059 0.000 1.108 10 M CB 0.859 33.522 32.600 0.105 0.000 1.622 10 M HN 0.290 nan 8.290 nan 0.000 0.468 11 V N 4.507 124.261 119.914 -0.267 0.000 2.539 11 V HA 0.257 4.377 4.120 0.000 0.000 0.292 11 V C 0.603 176.584 176.094 -0.188 0.000 1.045 11 V CA -0.946 61.121 62.300 -0.390 0.000 0.945 11 V CB 1.421 32.988 31.823 -0.426 0.000 0.993 11 V HN 0.781 nan 8.190 nan 0.000 0.464 12 N N 4.235 122.852 118.700 -0.138 0.000 2.492 12 N HA 0.200 4.940 4.740 0.000 0.000 0.262 12 N C -2.498 172.916 175.510 -0.159 0.000 1.202 12 N CA -1.028 51.957 53.050 -0.108 0.000 0.926 12 N CB 0.326 38.770 38.487 -0.072 0.000 1.078 12 N HN 0.496 nan 8.380 nan 0.000 0.454 13 P HA -0.055 nan 4.420 nan 0.000 0.264 13 P C -0.841 176.300 177.300 -0.266 0.000 1.179 13 P CA 0.412 63.401 63.100 -0.185 0.000 0.763 13 P CB 0.635 32.246 31.700 -0.148 0.000 0.806 14 S N 2.208 117.702 115.700 -0.345 0.000 2.540 14 S HA 0.547 5.017 4.470 0.000 0.000 0.275 14 S C -2.010 172.233 174.600 -0.596 0.000 1.123 14 S CA -1.302 56.577 58.200 -0.535 0.000 0.907 14 S CB 1.176 64.028 63.200 -0.581 0.000 1.081 14 S HN 0.254 nan 8.310 nan 0.000 0.476 15 P HA 0.170 nan 4.420 nan 0.000 0.235 15 P C 0.792 177.801 177.300 -0.484 0.000 1.177 15 P CA 0.327 63.010 63.100 -0.696 0.000 0.785 15 P CB -0.022 31.135 31.700 -0.906 0.000 0.885 16 W N 0.878 122.008 121.300 -0.284 0.000 2.388 16 W HA -0.013 4.647 4.660 0.000 0.000 0.294 16 W C -0.608 175.808 176.519 -0.171 0.000 1.212 16 W CA -0.048 57.154 57.345 -0.238 0.000 1.271 16 W CB -2.186 27.067 29.460 -0.345 0.000 1.126 16 W HN 0.124 nan 8.180 nan 0.000 0.535 17 P HA -0.241 nan 4.420 nan 0.000 0.215 17 P C 1.780 179.119 177.300 0.064 0.000 1.157 17 P CA 1.379 64.489 63.100 0.017 0.000 0.874 17 P CB -0.281 31.345 31.700 -0.124 0.000 0.790 18 L N -0.194 121.021 121.223 -0.013 0.000 2.012 18 L HA -0.161 4.179 4.340 0.000 0.000 0.210 18 L C 2.247 179.152 176.870 0.058 0.000 1.073 18 L CA 2.809 57.651 54.840 0.004 0.000 0.748 18 L CB -1.922 40.110 42.059 -0.046 0.000 0.891 18 L HN 0.085 nan 8.230 nan 0.000 0.431 19 T N -3.820 110.797 114.554 0.105 0.000 2.915 19 T HA -0.027 4.323 4.350 0.000 0.000 0.269 19 T C 1.923 176.705 174.700 0.137 0.000 1.071 19 T CA 0.817 63.007 62.100 0.148 0.000 1.132 19 T CB -1.203 67.820 68.868 0.259 0.000 0.878 19 T HN 0.400 nan 8.240 nan 0.000 0.479 20 G N 1.251 110.155 108.800 0.174 0.000 2.404 20 G HA2 0.129 4.089 3.960 0.000 0.000 0.215 20 G HA3 0.129 4.089 3.960 0.000 0.000 0.215 20 G C 1.948 176.905 174.900 0.095 0.000 1.174 20 G CA 0.744 45.931 45.100 0.144 0.000 0.780 20 G HN 0.711 nan 8.290 nan 0.000 0.537 21 A N 0.735 123.614 122.820 0.099 0.000 1.883 21 A HA 0.029 4.349 4.320 0.000 0.000 0.217 21 A C 2.449 180.065 177.584 0.053 0.000 1.186 21 A CA 1.419 53.496 52.037 0.068 0.000 0.624 21 A CB -0.512 18.524 19.000 0.059 0.000 0.822 21 A HN 0.346 nan 8.150 nan 0.000 0.444 22 L N 0.319 121.573 121.223 0.052 0.000 2.083 22 L HA -0.181 4.159 4.340 0.000 0.000 0.209 22 L C 3.033 179.927 176.870 0.040 0.000 1.083 22 L CA 1.621 56.486 54.840 0.042 0.000 0.752 22 L CB -0.571 41.513 42.059 0.040 0.000 0.899 22 L HN 0.657 nan 8.230 nan 0.000 0.433 23 S N 0.221 115.948 115.700 0.046 0.000 2.399 23 S HA -0.150 4.320 4.470 0.000 0.000 0.231 23 S C 2.145 176.763 174.600 0.030 0.000 1.022 23 S CA 0.864 59.084 58.200 0.034 0.000 0.983 23 S CB -0.239 62.980 63.200 0.032 0.000 0.803 23 S HN 0.345 nan 8.310 nan 0.000 0.480 24 A N 1.767 124.609 122.820 0.036 0.000 1.930 24 A HA 0.111 4.431 4.320 0.000 0.000 0.217 24 A C 2.211 179.821 177.584 0.043 0.000 1.175 24 A CA 1.467 53.528 52.037 0.040 0.000 0.627 24 A CB -0.930 18.096 19.000 0.043 0.000 0.815 24 A HN 0.567 nan 8.150 nan 0.000 0.443 25 L N -0.052 121.195 121.223 0.041 0.000 2.012 25 L HA -0.160 4.180 4.340 0.000 0.000 0.210 25 L C 2.263 179.155 176.870 0.036 0.000 1.073 25 L CA 1.878 56.741 54.840 0.039 0.000 0.748 25 L CB -0.480 41.599 42.059 0.034 0.000 0.891 25 L HN 0.423 nan 8.230 nan 0.000 0.431 26 L N -1.842 119.399 121.223 0.030 0.000 2.109 26 L HA -0.158 4.182 4.340 0.000 0.000 0.207 26 L C 2.557 179.439 176.870 0.020 0.000 1.086 26 L CA 1.188 56.041 54.840 0.023 0.000 0.760 26 L CB -0.499 41.570 42.059 0.016 0.000 0.910 26 L HN 0.304 nan 8.230 nan 0.000 0.437 27 M N -0.240 119.372 119.600 0.020 0.000 2.117 27 M HA -0.155 4.325 4.480 0.000 0.000 0.262 27 M C 2.416 178.733 176.300 0.029 0.000 1.065 27 M CA 2.353 57.662 55.300 0.015 0.000 1.114 27 M CB -0.648 31.965 32.600 0.022 0.000 1.361 27 M HN 0.446 nan 8.290 nan 0.000 0.408 28 T N -3.260 111.324 114.554 0.050 0.000 2.894 28 T HA 0.028 4.378 4.350 0.000 0.000 0.258 28 T C 1.956 176.704 174.700 0.080 0.000 1.043 28 T CA 1.221 63.364 62.100 0.072 0.000 1.141 28 T CB -0.400 68.520 68.868 0.087 0.000 0.873 28 T HN 0.170 nan 8.240 nan 0.000 0.449 29 S N 1.417 117.159 115.700 0.070 0.000 2.372 29 S HA -0.054 4.416 4.470 0.000 0.000 0.227 29 S C 2.321 176.971 174.600 0.083 0.000 1.044 29 S CA 1.650 59.894 58.200 0.074 0.000 1.050 29 S CB -1.147 62.081 63.200 0.048 0.000 0.901 29 S HN 0.780 nan 8.310 nan 0.000 0.447 30 G N 0.708 109.540 108.800 0.053 0.000 2.408 30 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 30 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 30 G C 1.371 176.299 174.900 0.047 0.000 1.150 30 G CA 0.501 45.628 45.100 0.045 0.000 0.776 30 G HN 0.469 nan 8.290 nan 0.000 0.542 31 L N 0.489 121.705 121.223 -0.011 0.000 2.093 31 L HA -0.063 4.277 4.340 0.000 0.000 0.208 31 L C 3.187 179.941 176.870 -0.193 0.000 1.085 31 L CA 1.351 56.084 54.840 -0.179 0.000 0.755 31 L CB -0.704 41.198 42.059 -0.262 0.000 0.904 31 L HN 0.165 nan 8.230 nan 0.000 0.435 32 T N -0.372 114.238 114.554 0.095 0.000 2.665 32 T HA -0.296 4.054 4.350 0.000 0.000 0.268 32 T C 1.858 176.825 174.700 0.445 0.000 1.035 32 T CA 1.710 64.016 62.100 0.344 0.000 1.151 32 T CB -0.218 68.844 68.868 0.324 0.000 0.862 32 T HN 0.100 nan 8.240 nan 0.000 0.438 33 M N -0.279 119.537 119.600 0.361 0.000 2.117 33 M HA 0.014 4.494 4.480 0.000 0.000 0.262 33 M C 1.800 178.341 176.300 0.402 0.000 1.065 33 M CA 1.197 56.760 55.300 0.438 0.000 1.114 33 M CB -0.714 32.036 32.600 0.250 0.000 1.361 33 M HN 0.480 nan 8.290 nan 0.000 0.408 34 W N -0.244 121.092 121.300 0.060 0.000 2.355 34 W HA -0.218 4.442 4.660 0.000 0.000 0.309 34 W C 1.747 178.315 176.519 0.082 0.000 1.206 34 W CA 1.536 58.884 57.345 0.005 0.000 1.284 34 W CB -0.713 28.671 29.460 -0.126 0.000 1.145 34 W HN 0.187 nan 8.180 nan 0.000 0.502 35 F N -1.085 118.809 119.950 -0.093 0.000 2.234 35 F HA -0.132 4.395 4.527 0.000 0.000 0.299 35 F C 2.476 177.902 175.800 -0.624 0.000 1.087 35 F CA 1.728 59.446 58.000 -0.470 0.000 1.340 35 F CB -1.159 37.594 39.000 -0.410 0.000 1.031 35 F HN 0.075 nan 8.300 nan 0.000 0.500 36 H N -3.957 115.111 119.070 -0.004 0.000 3.205 36 H HA 0.201 4.757 4.556 0.000 0.000 0.252 36 H C 0.494 175.371 175.328 -0.751 0.000 1.015 36 H CA 0.411 56.192 56.048 -0.445 0.000 1.192 36 H CB 0.412 29.745 29.762 -0.714 0.000 1.474 36 H HN 0.145 nan 8.280 nan 0.000 0.484 37 F N 0.503 120.560 119.950 0.178 0.000 2.815 37 F HA 0.186 4.713 4.527 0.000 0.000 0.323 37 F C 0.664 176.529 175.800 0.110 0.000 1.151 37 F CA -0.599 57.479 58.000 0.130 0.000 1.191 37 F CB 0.181 39.257 39.000 0.128 0.000 1.069 37 F HN -0.122 nan 8.300 nan 0.000 0.514 38 N N 1.519 120.323 118.700 0.174 0.000 2.725 38 N HA -0.253 4.487 4.740 0.000 0.000 0.251 38 N C -0.604 175.034 175.510 0.213 0.000 1.031 38 N CA 0.925 54.062 53.050 0.146 0.000 0.720 38 N CB -0.836 37.709 38.487 0.098 0.000 0.930 38 N HN 0.304 nan 8.380 nan 0.000 0.543 39 S N -0.348 115.521 115.700 0.282 0.000 2.536 39 S HA 0.597 5.067 4.470 0.000 0.000 0.271 39 S C 0.449 175.190 174.600 0.234 0.000 1.134 39 S CA -0.694 57.647 58.200 0.236 0.000 0.897 39 S CB 1.132 64.442 63.200 0.183 0.000 1.094 39 S HN 0.248 nan 8.310 nan 0.000 0.473 40 M N 2.866 122.541 119.600 0.124 0.000 2.356 40 M HA 0.120 4.600 4.480 0.000 0.000 0.262 40 M C 1.162 177.446 176.300 -0.028 0.000 1.097 40 M CA 0.055 55.349 55.300 -0.010 0.000 0.991 40 M CB 0.027 32.555 32.600 -0.120 0.000 1.450 40 M HN 0.731 nan 8.290 nan 0.000 0.495 41 T N 1.021 115.587 114.554 0.019 0.000 2.668 41 T HA -0.074 4.276 4.350 0.000 0.000 0.262 41 T C 1.716 176.415 174.700 -0.002 0.000 1.045 41 T CA 1.097 63.200 62.100 0.006 0.000 1.152 41 T CB -0.161 68.720 68.868 0.020 0.000 0.864 41 T HN 0.323 nan 8.240 nan 0.000 0.419 42 L N 0.547 121.778 121.223 0.014 0.000 2.013 42 L HA -0.151 4.189 4.340 0.000 0.000 0.212 42 L C 2.505 179.369 176.870 -0.011 0.000 1.073 42 L CA 1.095 55.940 54.840 0.009 0.000 0.753 42 L CB -0.510 41.564 42.059 0.025 0.000 0.890 42 L HN 0.230 nan 8.230 nan 0.000 0.432 43 L N -0.778 120.429 121.223 -0.027 0.000 2.043 43 L HA -0.275 4.065 4.340 0.000 0.000 0.212 43 L C 2.467 179.288 176.870 -0.081 0.000 1.075 43 L CA 1.955 56.753 54.840 -0.071 0.000 0.752 43 L CB -0.445 41.526 42.059 -0.147 0.000 0.891 43 L HN 0.205 nan 8.230 nan 0.000 0.432 44 M N -1.052 118.498 119.600 -0.083 0.000 2.175 44 M HA -0.139 4.341 4.480 0.000 0.000 0.264 44 M C 2.408 178.681 176.300 -0.045 0.000 1.063 44 M CA 1.576 56.831 55.300 -0.075 0.000 1.119 44 M CB -1.002 31.556 32.600 -0.070 0.000 1.377 44 M HN 0.292 nan 8.290 nan 0.000 0.415 45 I N -0.114 120.438 120.570 -0.030 0.000 2.163 45 I HA -0.214 3.956 4.170 0.000 0.000 0.243 45 I C 2.615 178.725 176.117 -0.013 0.000 1.085 45 I CA 1.478 62.768 61.300 -0.016 0.000 1.347 45 I CB -1.099 36.897 38.000 -0.007 0.000 1.044 45 I HN 0.322 nan 8.210 nan 0.000 0.408 46 G N 1.140 109.932 108.800 -0.014 0.000 2.421 46 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 46 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 46 G C 1.723 176.615 174.900 -0.013 0.000 1.171 46 G CA 0.537 45.633 45.100 -0.006 0.000 0.775 46 G HN 0.264 nan 8.290 nan 0.000 0.543 47 L N 0.457 121.664 121.223 -0.028 0.000 2.079 47 L HA -0.102 4.238 4.340 0.000 0.000 0.210 47 L C 3.179 180.034 176.870 -0.025 0.000 1.081 47 L CA 1.540 56.362 54.840 -0.030 0.000 0.752 47 L CB -0.589 41.441 42.059 -0.050 0.000 0.896 47 L HN 0.204 nan 8.230 nan 0.000 0.433 48 T N -1.440 113.098 114.554 -0.026 0.000 2.770 48 T HA -0.147 4.203 4.350 0.000 0.000 0.263 48 T C 1.921 176.611 174.700 -0.017 0.000 1.039 48 T CA 1.863 63.949 62.100 -0.024 0.000 1.142 48 T CB -0.327 68.527 68.868 -0.024 0.000 0.868 48 T HN 0.537 nan 8.240 nan 0.000 0.435 49 T N 0.562 115.113 114.554 -0.006 0.000 2.951 49 T HA -0.056 4.294 4.350 0.000 0.000 0.268 49 T C 1.822 176.520 174.700 -0.003 0.000 1.073 49 T CA 1.292 63.396 62.100 0.006 0.000 1.134 49 T CB -0.507 68.376 68.868 0.025 0.000 0.884 49 T HN 0.322 nan 8.240 nan 0.000 0.479 50 N N 0.952 119.646 118.700 -0.010 0.000 2.058 50 N HA -0.088 4.652 4.740 0.000 0.000 0.191 50 N C 2.008 177.487 175.510 -0.050 0.000 1.037 50 N CA 1.467 54.501 53.050 -0.026 0.000 0.848 50 N CB -0.325 38.151 38.487 -0.018 0.000 1.021 50 N HN 0.156 nan 8.380 nan 0.000 0.422 51 M N 0.167 119.747 119.600 -0.033 0.000 2.108 51 M HA -0.110 4.370 4.480 0.000 0.000 0.261 51 M C 2.080 178.363 176.300 -0.028 0.000 1.066 51 M CA 1.128 56.413 55.300 -0.024 0.000 1.107 51 M CB -1.227 31.363 32.600 -0.016 0.000 1.356 51 M HN 0.277 nan 8.290 nan 0.000 0.406 52 L N -0.568 120.629 121.223 -0.042 0.000 2.017 52 L HA -0.209 4.131 4.340 0.000 0.000 0.208 52 L C 2.492 179.256 176.870 -0.175 0.000 1.073 52 L CA 1.373 56.177 54.840 -0.060 0.000 0.745 52 L CB -0.959 41.072 42.059 -0.045 0.000 0.894 52 L HN 0.309 nan 8.230 nan 0.000 0.432 53 T N -0.290 114.167 114.554 -0.161 0.000 2.635 53 T HA -0.277 4.073 4.350 0.000 0.000 0.267 53 T C 1.916 176.418 174.700 -0.329 0.000 1.040 53 T CA 1.696 63.670 62.100 -0.211 0.000 1.156 53 T CB -0.242 68.615 68.868 -0.018 0.000 0.863 53 T HN 0.219 nan 8.240 nan 0.000 0.430 54 M N -0.309 119.086 119.600 -0.341 0.000 2.080 54 M HA -0.122 4.358 4.480 0.000 0.000 0.260 54 M C 2.241 178.339 176.300 -0.336 0.000 1.068 54 M CA 1.842 56.779 55.300 -0.606 0.000 1.109 54 M CB -0.548 31.802 32.600 -0.416 0.000 1.342 54 M HN 0.285 nan 8.290 nan 0.000 0.405 55 Y N 1.333 121.513 120.300 -0.201 0.000 2.053 55 Y HA -0.330 4.220 4.550 0.000 0.000 0.277 55 Y C 2.325 178.117 175.900 -0.180 0.000 1.159 55 Y CA 2.138 60.177 58.100 -0.102 0.000 1.125 55 Y CB -0.560 37.836 38.460 -0.107 0.000 0.969 55 Y HN 0.258 nan 8.280 nan 0.000 0.492 56 Q N -1.363 118.062 119.800 -0.626 0.000 2.123 56 Q HA -0.205 4.135 4.340 0.000 0.000 0.199 56 Q C 2.113 177.696 176.000 -0.696 0.000 0.966 56 Q CA 1.256 56.531 55.803 -0.880 0.000 0.845 56 Q CB -0.546 27.308 28.738 -1.474 0.000 0.907 56 Q HN 0.662 nan 8.270 nan 0.000 0.439 57 W N 0.271 121.042 121.300 -0.882 0.000 2.378 57 W HA -0.189 4.471 4.660 0.000 0.000 0.313 57 W C 1.328 177.702 176.519 -0.241 0.000 1.197 57 W CA 1.049 58.097 57.345 -0.495 0.000 1.304 57 W CB -0.568 28.537 29.460 -0.591 0.000 1.148 57 W HN 0.281 nan 8.180 nan 0.000 0.494 58 W N 0.865 122.201 121.300 0.060 0.000 2.388 58 W HA -0.103 4.557 4.660 0.000 0.000 0.294 58 W C 2.525 179.002 176.519 -0.071 0.000 1.212 58 W CA 1.309 58.640 57.345 -0.022 0.000 1.271 58 W CB -1.456 27.923 29.460 -0.135 0.000 1.126 58 W HN 0.023 nan 8.180 nan 0.000 0.535 59 R N 0.892 121.380 120.500 -0.019 0.000 2.112 59 R HA -0.217 4.123 4.340 0.000 0.000 0.242 59 R C 1.558 177.863 176.300 0.008 0.000 1.137 59 R CA 2.484 58.505 56.100 -0.132 0.000 0.944 59 R CB -0.564 29.454 30.300 -0.469 0.000 0.857 59 R HN -0.004 nan 8.270 nan 0.000 0.435 60 D N -0.244 120.195 120.400 0.065 0.000 2.144 60 D HA -0.101 4.539 4.640 0.000 0.000 0.200 60 D C 1.961 178.358 176.300 0.162 0.000 0.978 60 D CA 0.956 55.038 54.000 0.137 0.000 0.833 60 D CB -0.127 40.792 40.800 0.199 0.000 0.961 60 D HN 0.121 nan 8.370 nan 0.000 0.470 61 V N 1.012 121.072 119.914 0.244 0.000 2.407 61 V HA -0.200 3.920 4.120 0.000 0.000 0.248 61 V C 2.407 178.534 176.094 0.055 0.000 1.055 61 V CA 1.040 63.503 62.300 0.272 0.000 1.049 61 V CB -0.301 31.778 31.823 0.426 0.000 0.662 61 V HN 0.182 nan 8.190 nan 0.000 0.455 62 I N -0.494 120.071 120.570 -0.008 0.000 2.202 62 I HA -0.210 3.960 4.170 0.000 0.000 0.242 62 I C 2.701 178.546 176.117 -0.453 0.000 1.091 62 I CA 1.438 62.596 61.300 -0.238 0.000 1.368 62 I CB -0.434 37.448 38.000 -0.196 0.000 1.058 62 I HN 0.173 nan 8.210 nan 0.000 0.410 63 R N 0.736 121.107 120.500 -0.214 0.000 2.103 63 R HA -0.216 4.124 4.340 0.000 0.000 0.242 63 R C 2.117 178.401 176.300 -0.027 0.000 1.142 63 R CA 1.648 57.711 56.100 -0.061 0.000 0.960 63 R CB -0.362 30.031 30.300 0.154 0.000 0.858 63 R HN 0.449 nan 8.270 nan 0.000 0.439 64 E N -0.290 119.916 120.200 0.010 0.000 2.208 64 E HA -0.123 4.227 4.350 0.000 0.000 0.193 64 E C 1.878 178.455 176.600 -0.038 0.000 0.988 64 E CA 1.474 57.942 56.400 0.114 0.000 0.828 64 E CB 0.227 30.071 29.700 0.240 0.000 0.763 64 E HN 0.392 nan 8.360 nan 0.000 0.478 65 S N -0.936 114.569 115.700 -0.324 0.000 2.694 65 S HA 0.024 4.494 4.470 0.000 0.000 0.225 65 S C 2.126 176.495 174.600 -0.385 0.000 1.012 65 S CA 0.423 58.301 58.200 -0.536 0.000 0.896 65 S CB -0.261 62.287 63.200 -1.086 0.000 0.838 65 S HN -0.021 nan 8.310 nan 0.000 0.604 66 T N 1.802 116.050 114.554 -0.510 0.000 2.777 66 T HA 0.168 4.518 4.350 0.000 0.000 0.266 66 T C 1.280 175.838 174.700 -0.236 0.000 1.040 66 T CA 1.472 63.271 62.100 -0.502 0.000 1.141 66 T CB -0.490 67.810 68.868 -0.948 0.000 0.868 66 T HN 0.463 nan 8.240 nan 0.000 0.444 67 F N 0.654 120.498 119.950 -0.177 0.000 2.374 67 F HA 0.161 4.688 4.527 0.000 0.000 0.291 67 F C 2.664 178.410 175.800 -0.091 0.000 1.084 67 F CA 0.010 57.935 58.000 -0.124 0.000 1.413 67 F CB 0.029 38.970 39.000 -0.099 0.000 1.099 67 F HN 0.035 nan 8.300 nan 0.000 0.534 68 Q N 0.039 119.878 119.800 0.066 0.000 2.384 68 Q HA 0.204 4.544 4.340 0.000 0.000 0.207 68 Q C 1.392 177.257 176.000 -0.225 0.000 0.904 68 Q CA 0.562 56.346 55.803 -0.032 0.000 0.933 68 Q CB 0.899 29.696 28.738 0.099 0.000 1.077 68 Q HN 0.494 nan 8.270 nan 0.000 0.522 69 G N 1.023 109.722 108.800 -0.168 0.000 2.136 69 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 69 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 69 G C 0.370 175.163 174.900 -0.178 0.000 0.989 69 G CA 0.298 45.301 45.100 -0.162 0.000 0.682 69 G HN 0.465 nan 8.290 nan 0.000 0.522 70 H N -0.190 118.827 119.070 -0.088 0.000 2.551 70 H HA 0.054 4.610 4.556 0.000 0.000 0.266 70 H C 0.670 176.048 175.328 0.084 0.000 0.977 70 H CA 0.635 56.602 56.048 -0.136 0.000 1.163 70 H CB 0.274 29.665 29.762 -0.618 0.000 1.381 70 H HN 0.663 nan 8.280 nan 0.000 0.581 71 H N 2.345 121.453 119.070 0.064 0.000 2.820 71 H HA 0.070 4.626 4.556 0.000 0.000 0.248 71 H C 0.548 175.956 175.328 0.134 0.000 1.714 71 H CA -0.469 55.663 56.048 0.140 0.000 1.334 71 H CB 0.237 30.141 29.762 0.238 0.000 1.693 71 H HN 0.230 nan 8.280 nan 0.000 0.548 72 T N -0.168 114.458 114.554 0.119 0.000 2.748 72 T HA -0.006 4.344 4.350 0.000 0.000 0.304 72 T C -1.469 173.209 174.700 -0.037 0.000 1.041 72 T CA -1.590 60.522 62.100 0.021 0.000 1.033 72 T CB 1.016 69.855 68.868 -0.048 0.000 0.995 72 T HN 0.161 nan 8.240 nan 0.000 0.536 73 P HA -0.118 nan 4.420 nan 0.000 0.217 73 P C 1.655 178.892 177.300 -0.106 0.000 1.151 73 P CA 1.709 64.739 63.100 -0.117 0.000 0.849 73 P CB -0.330 31.316 31.700 -0.090 0.000 0.787 74 A N -0.962 121.794 122.820 -0.107 0.000 1.898 74 A HA -0.132 4.188 4.320 0.000 0.000 0.216 74 A C 2.348 179.927 177.584 -0.008 0.000 1.181 74 A CA 1.549 53.542 52.037 -0.074 0.000 0.620 74 A CB -1.583 17.257 19.000 -0.267 0.000 0.819 74 A HN 0.031 nan 8.150 nan 0.000 0.442 75 V N -0.105 119.782 119.914 -0.045 0.000 2.343 75 V HA -0.298 3.822 4.120 0.000 0.000 0.247 75 V C 2.699 178.697 176.094 -0.161 0.000 1.051 75 V CA 2.323 64.606 62.300 -0.028 0.000 1.036 75 V CB -0.654 31.142 31.823 -0.046 0.000 0.654 75 V HN 0.747 nan 8.190 nan 0.000 0.451 76 Q N -0.305 119.386 119.800 -0.181 0.000 2.079 76 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 76 Q C 2.443 178.232 176.000 -0.353 0.000 0.974 76 Q CA 1.579 57.213 55.803 -0.282 0.000 0.840 76 Q CB -0.094 28.511 28.738 -0.222 0.000 0.898 76 Q HN 0.511 nan 8.270 nan 0.000 0.430 77 K N -0.578 119.681 120.400 -0.234 0.000 2.063 77 K HA -0.156 4.164 4.320 0.000 0.000 0.208 77 K C 1.919 178.346 176.600 -0.289 0.000 1.048 77 K CA 1.361 57.479 56.287 -0.282 0.000 0.928 77 K CB -0.353 32.048 32.500 -0.166 0.000 0.713 77 K HN 0.368 nan 8.250 nan 0.000 0.442 78 G N 1.262 110.021 108.800 -0.067 0.000 2.421 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 78 G C 1.542 176.436 174.900 -0.008 0.000 1.171 78 G CA 0.581 45.736 45.100 0.090 0.000 0.775 78 G HN 0.192 nan 8.290 nan 0.000 0.543 79 L N -0.043 121.066 121.223 -0.190 0.000 2.079 79 L HA -0.117 4.223 4.340 0.000 0.000 0.210 79 L C 3.193 179.883 176.870 -0.301 0.000 1.081 79 L CA 1.187 55.853 54.840 -0.290 0.000 0.752 79 L CB -0.309 41.394 42.059 -0.594 0.000 0.896 79 L HN 0.163 nan 8.230 nan 0.000 0.433 80 R N -1.103 119.132 120.500 -0.443 0.000 2.082 80 R HA -0.205 4.135 4.340 0.000 0.000 0.234 80 R C 2.354 178.812 176.300 0.264 0.000 1.136 80 R CA 1.844 57.972 56.100 0.047 0.000 0.935 80 R CB -0.737 29.546 30.300 -0.029 0.000 0.842 80 R HN 0.233 nan 8.270 nan 0.000 0.430 81 Y N 0.468 120.863 120.300 0.158 0.000 2.114 81 Y HA -0.161 4.389 4.550 0.000 0.000 0.282 81 Y C 2.672 178.679 175.900 0.179 0.000 1.165 81 Y CA 1.311 59.497 58.100 0.144 0.000 1.148 81 Y CB -1.265 37.245 38.460 0.083 0.000 0.972 81 Y HN 0.223 nan 8.280 nan 0.000 0.504 82 G N -0.697 108.300 108.800 0.327 0.000 2.440 82 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 82 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 82 G C 1.732 176.844 174.900 0.353 0.000 1.154 82 G CA 1.341 46.607 45.100 0.277 0.000 0.767 82 G HN 0.338 nan 8.290 nan 0.000 0.552 83 M N 0.327 120.203 119.600 0.459 0.000 2.132 83 M HA 0.194 4.674 4.480 0.000 0.000 0.263 83 M C 2.337 178.964 176.300 0.545 0.000 1.065 83 M CA 1.098 56.746 55.300 0.580 0.000 1.122 83 M CB -0.312 32.743 32.600 0.758 0.000 1.365 83 M HN 0.244 nan 8.290 nan 0.000 0.411 84 I N -0.668 120.181 120.570 0.464 0.000 2.226 84 I HA -0.307 3.863 4.170 0.000 0.000 0.245 84 I C 2.005 178.242 176.117 0.199 0.000 1.100 84 I CA 1.163 62.616 61.300 0.255 0.000 1.374 84 I CB -0.518 37.566 38.000 0.141 0.000 1.057 84 I HN 0.269 nan 8.210 nan 0.000 0.413 85 L N -0.569 120.794 121.223 0.233 0.000 2.156 85 L HA -0.184 4.156 4.340 0.000 0.000 0.208 85 L C 2.513 179.491 176.870 0.180 0.000 1.095 85 L CA 1.014 55.954 54.840 0.168 0.000 0.770 85 L CB -0.592 41.564 42.059 0.162 0.000 0.914 85 L HN 0.201 nan 8.230 nan 0.000 0.439 86 F N 0.999 121.020 119.950 0.119 0.000 2.134 86 F HA -0.202 4.325 4.527 0.000 0.000 0.299 86 F C 2.237 178.070 175.800 0.054 0.000 1.097 86 F CA 1.346 59.405 58.000 0.098 0.000 1.264 86 F CB -0.224 38.854 39.000 0.131 0.000 1.001 86 F HN -0.114 nan 8.300 nan 0.000 0.479 87 I N 0.213 120.724 120.570 -0.099 0.000 2.163 87 I HA -0.349 3.821 4.170 0.000 0.000 0.243 87 I C 2.423 178.325 176.117 -0.358 0.000 1.085 87 I CA 1.624 62.692 61.300 -0.386 0.000 1.347 87 I CB -0.550 37.366 38.000 -0.140 0.000 1.044 87 I HN 0.144 nan 8.210 nan 0.000 0.408 88 I N 0.753 121.238 120.570 -0.141 0.000 2.145 88 I HA -0.392 3.778 4.170 0.000 0.000 0.244 88 I C 2.755 178.825 176.117 -0.079 0.000 1.075 88 I CA 2.109 63.362 61.300 -0.078 0.000 1.332 88 I CB -0.579 37.410 38.000 -0.018 0.000 1.033 88 I HN 0.373 nan 8.210 nan 0.000 0.410 89 S N -0.031 115.606 115.700 -0.104 0.000 2.428 89 S HA -0.123 4.347 4.470 0.000 0.000 0.230 89 S C 1.801 176.357 174.600 -0.074 0.000 1.014 89 S CA 0.730 58.891 58.200 -0.064 0.000 0.957 89 S CB -0.301 62.877 63.200 -0.036 0.000 0.784 89 S HN 0.434 nan 8.310 nan 0.000 0.499 90 E N 0.940 121.004 120.200 -0.227 0.000 2.150 90 E HA -0.027 4.323 4.350 0.000 0.000 0.193 90 E C 2.201 178.968 176.600 0.278 0.000 0.985 90 E CA 1.005 57.356 56.400 -0.082 0.000 0.814 90 E CB -0.297 29.125 29.700 -0.463 0.000 0.752 90 E HN 0.464 nan 8.360 nan 0.000 0.466 91 V N 1.731 121.728 119.914 0.137 0.000 2.358 91 V HA -0.216 3.904 4.120 0.000 0.000 0.246 91 V C 2.389 178.621 176.094 0.230 0.000 1.047 91 V CA 1.078 63.534 62.300 0.261 0.000 1.035 91 V CB -0.325 31.552 31.823 0.091 0.000 0.658 91 V HN 0.271 nan 8.190 nan 0.000 0.452 92 L N -1.208 120.102 121.223 0.146 0.000 2.141 92 L HA -0.140 4.200 4.340 0.000 0.000 0.209 92 L C 2.310 179.293 176.870 0.188 0.000 1.094 92 L CA 2.000 56.920 54.840 0.134 0.000 0.763 92 L CB -1.147 40.964 42.059 0.087 0.000 0.908 92 L HN 0.378 nan 8.230 nan 0.000 0.437 93 F N 0.667 120.634 119.950 0.027 0.000 2.051 93 F HA -0.245 4.282 4.527 0.000 0.000 0.296 93 F C 2.432 178.205 175.800 -0.045 0.000 1.122 93 F CA 1.385 59.341 58.000 -0.074 0.000 1.201 93 F CB -0.787 38.139 39.000 -0.122 0.000 0.978 93 F HN -0.071 nan 8.300 nan 0.000 0.472 94 F N 0.592 120.706 119.950 0.272 0.000 2.120 94 F HA -0.280 4.247 4.527 0.000 0.000 0.300 94 F C 2.554 178.562 175.800 0.348 0.000 1.095 94 F CA 2.110 60.301 58.000 0.319 0.000 1.249 94 F CB -1.353 37.869 39.000 0.370 0.000 0.995 94 F HN -0.077 nan 8.300 nan 0.000 0.480 95 T N -0.683 114.097 114.554 0.377 0.000 2.737 95 T HA -0.212 4.138 4.350 0.000 0.000 0.269 95 T C 2.269 177.144 174.700 0.291 0.000 1.040 95 T CA 1.466 63.746 62.100 0.300 0.000 1.142 95 T CB -1.014 67.943 68.868 0.149 0.000 0.861 95 T HN 0.491 nan 8.240 nan 0.000 0.456 96 G N 0.021 108.841 108.800 0.032 0.000 2.422 96 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 96 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 96 G C 1.158 175.923 174.900 -0.226 0.000 1.140 96 G CA 0.191 45.210 45.100 -0.135 0.000 0.775 96 G HN 0.463 nan 8.290 nan 0.000 0.545 97 F N -0.188 119.753 119.950 -0.015 0.000 2.259 97 F HA 0.231 4.758 4.527 0.000 0.000 0.298 97 F C 2.177 178.027 175.800 0.083 0.000 1.088 97 F CA 0.256 58.230 58.000 -0.042 0.000 1.358 97 F CB -0.419 38.475 39.000 -0.177 0.000 1.040 97 F HN 0.061 nan 8.300 nan 0.000 0.505 98 F N -1.479 118.671 119.950 0.334 0.000 2.186 98 F HA -0.202 4.325 4.527 0.000 0.000 0.299 98 F C 2.262 178.353 175.800 0.485 0.000 1.090 98 F CA 0.993 59.221 58.000 0.380 0.000 1.307 98 F CB -0.704 38.500 39.000 0.340 0.000 1.019 98 F HN 0.057 nan 8.300 nan 0.000 0.489 99 W N 1.389 122.890 121.300 0.334 0.000 2.355 99 W HA -0.169 4.491 4.660 0.000 0.000 0.309 99 W C 2.352 178.974 176.519 0.171 0.000 1.206 99 W CA 1.810 59.287 57.345 0.220 0.000 1.284 99 W CB -1.075 28.432 29.460 0.079 0.000 1.145 99 W HN -0.005 nan 8.180 nan 0.000 0.502 100 A N 0.264 123.269 122.820 0.309 0.000 1.883 100 A HA -0.253 4.067 4.320 0.000 0.000 0.217 100 A C 2.077 179.775 177.584 0.190 0.000 1.186 100 A CA 1.884 54.013 52.037 0.153 0.000 0.624 100 A CB -1.665 17.378 19.000 0.072 0.000 0.822 100 A HN 0.372 nan 8.150 nan 0.000 0.444 101 F N -0.716 119.274 119.950 0.068 0.000 2.095 101 F HA -0.226 4.301 4.527 0.000 0.000 0.298 101 F C 2.136 177.832 175.800 -0.175 0.000 1.104 101 F CA 1.889 59.822 58.000 -0.111 0.000 1.232 101 F CB -0.618 38.230 39.000 -0.253 0.000 0.987 101 F HN 0.322 nan 8.300 nan 0.000 0.475 102 Y N -0.854 119.352 120.300 -0.157 0.000 2.200 102 Y HA -0.249 4.301 4.550 0.000 0.000 0.290 102 Y C 2.711 178.485 175.900 -0.211 0.000 1.137 102 Y CA 1.802 59.729 58.100 -0.288 0.000 1.163 102 Y CB -0.809 37.608 38.460 -0.071 0.000 0.988 102 Y HN 0.247 nan 8.280 nan 0.000 0.518 103 H N -0.672 118.446 119.070 0.080 0.000 2.319 103 H HA -0.186 4.370 4.556 0.000 0.000 0.297 103 H C 2.203 177.477 175.328 -0.091 0.000 1.097 103 H CA 2.214 58.298 56.048 0.059 0.000 1.285 103 H CB -0.004 29.854 29.762 0.159 0.000 1.368 103 H HN 0.138 nan 8.280 nan 0.000 0.495 104 S N -0.963 114.685 115.700 -0.087 0.000 2.377 104 S HA -0.127 4.343 4.470 0.000 0.000 0.223 104 S C 2.334 176.614 174.600 -0.534 0.000 1.030 104 S CA 0.821 58.922 58.200 -0.165 0.000 0.970 104 S CB -0.122 63.033 63.200 -0.075 0.000 0.830 104 S HN 0.680 nan 8.310 nan 0.000 0.473 105 S N 1.833 116.873 115.700 -1.100 0.000 2.414 105 S HA 0.150 4.620 4.470 0.000 0.000 0.227 105 S C 1.742 175.995 174.600 -0.578 0.000 1.022 105 S CA 0.443 57.724 58.200 -1.531 0.000 0.958 105 S CB -0.569 61.252 63.200 -2.298 0.000 0.797 105 S HN 0.380 nan 8.310 nan 0.000 0.493 106 L N 0.785 121.844 121.223 -0.272 0.000 2.313 106 L HA 0.279 4.619 4.340 0.000 0.000 0.214 106 L C 1.556 178.375 176.870 -0.086 0.000 1.119 106 L CA 0.818 55.625 54.840 -0.056 0.000 0.809 106 L CB -0.236 41.824 42.059 0.001 0.000 0.933 106 L HN 0.479 nan 8.230 nan 0.000 0.449 107 A N 0.185 122.920 122.820 -0.141 0.000 3.248 107 A HA 0.418 4.738 4.320 0.000 0.000 0.315 107 A C -2.415 175.141 177.584 -0.047 0.000 0.974 107 A CA -1.006 50.970 52.037 -0.102 0.000 0.939 107 A CB -0.420 18.477 19.000 -0.171 0.000 1.061 107 A HN -0.097 nan 8.150 nan 0.000 0.481 108 P HA 0.175 nan 4.420 nan 0.000 0.267 108 P C 0.616 177.965 177.300 0.082 0.000 1.205 108 P CA 0.624 63.797 63.100 0.121 0.000 0.765 108 P CB 0.799 32.626 31.700 0.211 0.000 0.828 109 T N 0.914 115.522 114.554 0.090 0.000 2.816 109 T HA 0.248 4.598 4.350 0.000 0.000 0.282 109 T C -1.753 172.973 174.700 0.044 0.000 0.993 109 T CA -1.686 60.449 62.100 0.058 0.000 0.994 109 T CB 0.079 68.984 68.868 0.062 0.000 1.025 109 T HN 0.094 nan 8.240 nan 0.000 0.529 110 P HA -0.057 nan 4.420 nan 0.000 0.216 110 P C 1.227 178.534 177.300 0.013 0.000 1.150 110 P CA 1.024 64.134 63.100 0.016 0.000 0.837 110 P CB -0.034 31.673 31.700 0.012 0.000 0.786 111 E N -0.647 119.565 120.200 0.020 0.000 2.219 111 E HA -0.154 4.196 4.350 0.000 0.000 0.198 111 E C 1.686 178.288 176.600 0.004 0.000 0.998 111 E CA 0.925 57.333 56.400 0.014 0.000 0.818 111 E CB -0.821 28.893 29.700 0.023 0.000 0.741 111 E HN 0.284 nan 8.360 nan 0.000 0.477 112 L N -1.303 119.928 121.223 0.013 0.000 2.492 112 L HA 0.154 4.494 4.340 0.000 0.000 0.223 112 L C 1.381 178.225 176.870 -0.044 0.000 1.132 112 L CA 0.482 55.312 54.840 -0.015 0.000 0.850 112 L CB -0.119 41.960 42.059 0.034 0.000 0.966 112 L HN 0.398 nan 8.230 nan 0.000 0.454 113 G N -0.476 108.310 108.800 -0.023 0.000 2.157 113 G HA2 -0.213 3.747 3.960 0.000 0.000 0.239 113 G HA3 -0.213 3.747 3.960 0.000 0.000 0.239 113 G C 0.886 175.779 174.900 -0.012 0.000 0.982 113 G CA 0.030 45.113 45.100 -0.028 0.000 0.650 113 G HN 0.587 nan 8.290 nan 0.000 0.527 114 G N -1.553 107.254 108.800 0.011 0.000 2.198 114 G HA2 0.034 3.994 3.960 0.000 0.000 0.260 114 G HA3 0.034 3.994 3.960 0.000 0.000 0.260 114 G C 1.039 175.956 174.900 0.028 0.000 1.025 114 G CA 1.434 46.547 45.100 0.022 0.000 0.769 114 G HN 2.469 nan 8.290 nan 0.000 0.507 115 C N -3.297 116.024 119.300 0.035 0.000 3.241 115 C HA 0.903 5.363 4.460 0.000 0.000 0.312 115 C C -0.469 174.578 174.990 0.095 0.000 1.350 115 C CA -1.707 57.334 59.018 0.039 0.000 1.415 115 C CB 2.014 29.738 27.740 -0.027 0.000 1.770 115 C HN 0.824 nan 8.230 nan 0.000 0.466 116 W N 2.314 123.545 121.300 -0.115 0.000 2.957 116 W HA 0.536 5.196 4.660 0.000 0.000 0.336 116 W C -2.663 173.760 176.519 -0.161 0.000 1.087 116 W CA -1.517 55.753 57.345 -0.125 0.000 1.235 116 W CB 1.825 31.200 29.460 -0.142 0.000 1.399 116 W HN 0.760 nan 8.180 nan 0.000 0.480 117 P HA 0.201 nan 4.420 nan 0.000 0.269 117 P C -2.500 174.366 177.300 -0.723 0.000 1.215 117 P CA -0.777 61.719 63.100 -1.007 0.000 0.780 117 P CB -0.172 31.046 31.700 -0.803 0.000 0.898 118 P HA 0.013 nan 4.420 nan 0.000 0.269 118 P C -0.261 176.792 177.300 -0.413 0.000 1.217 118 P CA 0.255 63.074 63.100 -0.469 0.000 0.783 118 P CB -0.008 31.433 31.700 -0.431 0.000 0.898 119 T N 2.026 116.419 114.554 -0.269 0.000 2.849 119 T HA 0.252 4.602 4.350 0.000 0.000 0.289 119 T C 1.392 175.941 174.700 -0.252 0.000 1.010 119 T CA 1.649 63.609 62.100 -0.233 0.000 1.161 119 T CB -0.740 68.044 68.868 -0.141 0.000 0.989 119 T HN 0.849 nan 8.240 nan 0.000 0.523 120 G N 2.904 111.533 108.800 -0.286 0.000 2.157 120 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 120 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 120 G C 0.104 174.801 174.900 -0.339 0.000 0.979 120 G CA -0.525 44.450 45.100 -0.209 0.000 0.650 120 G HN 0.649 nan 8.290 nan 0.000 0.529 121 I N 1.748 121.967 120.570 -0.585 0.000 2.359 121 I HA 0.383 4.553 4.170 0.000 0.000 0.294 121 I C -0.179 175.429 176.117 -0.849 0.000 0.987 121 I CA -0.559 60.325 61.300 -0.692 0.000 1.225 121 I CB 1.281 38.663 38.000 -1.030 0.000 1.366 121 I HN 0.098 nan 8.210 nan 0.000 0.466 122 H N 5.900 124.767 119.070 -0.340 0.000 2.736 122 H HA 0.326 4.882 4.556 0.000 0.000 0.271 122 H C -2.296 172.926 175.328 -0.176 0.000 1.184 122 H CA -1.633 54.289 56.048 -0.211 0.000 1.378 122 H CB 1.167 30.874 29.762 -0.092 0.000 1.428 122 H HN 0.252 nan 8.280 nan 0.000 0.500 123 P HA -0.004 nan 4.420 nan 0.000 0.269 123 P C 0.530 177.903 177.300 0.122 0.000 1.215 123 P CA -0.299 62.726 63.100 -0.126 0.000 0.780 123 P CB 1.042 32.684 31.700 -0.096 0.000 0.898 124 L N 1.716 123.090 121.223 0.253 0.000 2.483 124 L HA 0.067 4.407 4.340 0.000 0.000 0.275 124 L C 1.195 178.208 176.870 0.238 0.000 1.220 124 L CA -0.032 54.975 54.840 0.279 0.000 0.833 124 L CB -0.169 42.135 42.059 0.408 0.000 1.102 124 L HN 0.430 nan 8.230 nan 0.000 0.490 125 N N 3.704 122.519 118.700 0.191 0.000 2.411 125 N HA 0.110 4.850 4.740 0.000 0.000 0.259 125 N C -1.654 173.972 175.510 0.193 0.000 1.103 125 N CA -1.817 51.324 53.050 0.151 0.000 0.954 125 N CB 1.277 39.826 38.487 0.103 0.000 1.085 125 N HN 0.309 nan 8.380 nan 0.000 0.485 126 P HA -0.089 nan 4.420 nan 0.000 0.230 126 P C 0.996 178.398 177.300 0.170 0.000 1.158 126 P CA 0.400 63.624 63.100 0.206 0.000 0.769 126 P CB 0.516 32.208 31.700 -0.013 0.000 0.807 127 L N -0.589 120.677 121.223 0.072 0.000 2.591 127 L HA 0.167 4.507 4.340 0.000 0.000 0.228 127 L C 1.746 178.646 176.870 0.051 0.000 1.133 127 L CA 0.845 55.706 54.840 0.035 0.000 0.880 127 L CB -1.077 40.976 42.059 -0.011 0.000 1.033 127 L HN 0.038 nan 8.230 nan 0.000 0.450 128 E N -1.272 118.978 120.200 0.083 0.000 3.522 128 E HA 0.086 4.436 4.350 0.000 0.000 0.375 128 E C 1.684 178.317 176.600 0.055 0.000 0.507 128 E CA -0.049 56.391 56.400 0.065 0.000 1.936 128 E CB 0.128 29.875 29.700 0.078 0.000 2.246 128 E HN -0.140 nan 8.360 nan 0.000 0.492 129 V N 2.066 122.017 119.914 0.062 0.000 2.343 129 V HA -0.163 3.957 4.120 0.000 0.000 0.247 129 V C -1.125 174.970 176.094 0.001 0.000 1.051 129 V CA 1.961 64.267 62.300 0.010 0.000 1.036 129 V CB -1.400 30.428 31.823 0.008 0.000 0.654 129 V HN 0.308 nan 8.190 nan 0.000 0.451 130 P HA -0.162 nan 4.420 nan 0.000 0.217 130 P C 1.805 179.149 177.300 0.073 0.000 1.148 130 P CA 1.210 64.386 63.100 0.127 0.000 0.828 130 P CB -0.001 31.805 31.700 0.178 0.000 0.783 131 L N -1.053 120.191 121.223 0.035 0.000 2.095 131 L HA -0.017 4.323 4.340 0.000 0.000 0.204 131 L C 2.062 178.865 176.870 -0.111 0.000 1.080 131 L CA 1.464 56.244 54.840 -0.100 0.000 0.759 131 L CB -1.547 40.502 42.059 -0.016 0.000 0.914 131 L HN -0.145 nan 8.230 nan 0.000 0.439 132 L N 0.294 121.470 121.223 -0.078 0.000 2.012 132 L HA -0.237 4.103 4.340 0.000 0.000 0.210 132 L C 2.225 178.989 176.870 -0.176 0.000 1.073 132 L CA 1.849 56.624 54.840 -0.108 0.000 0.748 132 L CB -1.231 40.758 42.059 -0.116 0.000 0.891 132 L HN 0.359 nan 8.230 nan 0.000 0.431 133 N N -0.717 117.843 118.700 -0.234 0.000 2.094 133 N HA -0.175 4.565 4.740 0.000 0.000 0.191 133 N C 1.718 177.077 175.510 -0.253 0.000 1.023 133 N CA 2.022 54.873 53.050 -0.333 0.000 0.857 133 N CB -0.631 37.510 38.487 -0.577 0.000 1.013 133 N HN 0.486 nan 8.380 nan 0.000 0.426 134 T N 0.447 114.937 114.554 -0.108 0.000 2.701 134 T HA -0.117 4.233 4.350 0.000 0.000 0.263 134 T C 2.210 176.874 174.700 -0.060 0.000 1.040 134 T CA 1.703 63.806 62.100 0.005 0.000 1.147 134 T CB -0.464 68.279 68.868 -0.208 0.000 0.865 134 T HN 0.476 nan 8.240 nan 0.000 0.426 135 S N 1.614 117.270 115.700 -0.073 0.000 2.383 135 S HA -0.134 4.336 4.470 0.000 0.000 0.229 135 S C 2.158 176.762 174.600 0.006 0.000 1.030 135 S CA 1.274 59.459 58.200 -0.024 0.000 1.002 135 S CB -1.109 62.084 63.200 -0.011 0.000 0.829 135 S HN 0.286 nan 8.310 nan 0.000 0.467 136 V N 2.301 122.208 119.914 -0.011 0.000 2.255 136 V HA -0.154 3.966 4.120 0.000 0.000 0.247 136 V C 2.659 178.774 176.094 0.035 0.000 1.051 136 V CA 2.088 64.412 62.300 0.040 0.000 1.018 136 V CB -0.862 30.962 31.823 0.003 0.000 0.641 136 V HN 0.491 nan 8.190 nan 0.000 0.445 137 L N -0.964 120.217 121.223 -0.070 0.000 2.093 137 L HA -0.159 4.181 4.340 0.000 0.000 0.208 137 L C 2.416 179.269 176.870 -0.027 0.000 1.085 137 L CA 1.354 56.112 54.840 -0.136 0.000 0.755 137 L CB -0.457 41.366 42.059 -0.393 0.000 0.904 137 L HN 0.323 nan 8.230 nan 0.000 0.435 138 L N -0.399 120.828 121.223 0.007 0.000 2.046 138 L HA -0.187 4.153 4.340 0.000 0.000 0.208 138 L C 2.849 179.778 176.870 0.097 0.000 1.077 138 L CA 1.140 56.012 54.840 0.052 0.000 0.747 138 L CB -0.618 41.466 42.059 0.042 0.000 0.896 138 L HN 0.235 nan 8.230 nan 0.000 0.432 139 A N -0.074 122.803 122.820 0.095 0.000 1.972 139 A HA -0.206 4.114 4.320 0.000 0.000 0.219 139 A C 2.499 180.186 177.584 0.171 0.000 1.169 139 A CA 1.889 54.000 52.037 0.122 0.000 0.635 139 A CB -0.584 18.483 19.000 0.112 0.000 0.810 139 A HN 0.533 nan 8.150 nan 0.000 0.446 140 S N -0.736 115.088 115.700 0.205 0.000 2.428 140 S HA 0.077 4.547 4.470 0.000 0.000 0.230 140 S C 1.918 176.724 174.600 0.342 0.000 1.014 140 S CA 1.125 59.501 58.200 0.294 0.000 0.957 140 S CB -0.789 62.701 63.200 0.483 0.000 0.784 140 S HN 0.605 nan 8.310 nan 0.000 0.499 141 G N 1.067 110.048 108.800 0.301 0.000 2.448 141 G HA2 0.020 3.980 3.960 0.000 0.000 0.218 141 G HA3 0.020 3.980 3.960 0.000 0.000 0.218 141 G C 1.320 176.427 174.900 0.344 0.000 1.135 141 G CA 0.754 46.075 45.100 0.368 0.000 0.784 141 G HN 0.466 nan 8.290 nan 0.000 0.543 142 V N 1.822 121.889 119.914 0.255 0.000 2.323 142 V HA -0.158 3.962 4.120 0.000 0.000 0.244 142 V C 3.219 179.486 176.094 0.289 0.000 1.041 142 V CA 2.217 64.658 62.300 0.235 0.000 1.025 142 V CB -0.417 31.505 31.823 0.165 0.000 0.656 142 V HN 0.570 nan 8.190 nan 0.000 0.451 143 S N 0.024 115.894 115.700 0.283 0.000 2.399 143 S HA -0.146 4.324 4.470 0.000 0.000 0.231 143 S C 2.027 176.779 174.600 0.254 0.000 1.022 143 S CA 1.633 60.035 58.200 0.337 0.000 0.983 143 S CB -0.627 62.731 63.200 0.264 0.000 0.803 143 S HN 0.544 nan 8.310 nan 0.000 0.480 144 I N 1.431 122.123 120.570 0.204 0.000 2.676 144 I HA -0.115 4.055 4.170 0.000 0.000 0.259 144 I C 1.927 178.229 176.117 0.309 0.000 1.194 144 I CA 1.133 62.521 61.300 0.148 0.000 1.473 144 I CB -0.299 37.692 38.000 -0.016 0.000 1.096 144 I HN 0.324 nan 8.210 nan 0.000 0.443 145 T N 0.112 114.896 114.554 0.384 0.000 2.770 145 T HA -0.212 4.138 4.350 0.000 0.000 0.263 145 T C 1.292 176.310 174.700 0.529 0.000 1.039 145 T CA 1.337 63.725 62.100 0.481 0.000 1.142 145 T CB -0.501 68.621 68.868 0.424 0.000 0.868 145 T HN 0.587 nan 8.240 nan 0.000 0.435 146 W N 2.892 124.321 121.300 0.215 0.000 2.290 146 W HA -0.242 4.418 4.660 0.000 0.000 0.323 146 W C 2.559 179.170 176.519 0.154 0.000 1.260 146 W CA 1.341 58.776 57.345 0.150 0.000 1.266 146 W CB -1.236 28.272 29.460 0.080 0.000 1.149 146 W HN 0.284 nan 8.180 nan 0.000 0.482 147 A N -0.396 122.412 122.820 -0.020 0.000 1.884 147 A HA -0.373 3.947 4.320 0.000 0.000 0.219 147 A C 2.216 179.708 177.584 -0.154 0.000 1.197 147 A CA 2.347 54.257 52.037 -0.212 0.000 0.637 147 A CB -1.840 17.122 19.000 -0.062 0.000 0.827 147 A HN 0.699 nan 8.150 nan 0.000 0.450 148 H N -1.774 117.296 119.070 -0.000 0.000 2.289 148 H HA -0.221 4.335 4.556 0.000 0.000 0.296 148 H C 2.193 177.418 175.328 -0.172 0.000 1.091 148 H CA 1.836 57.829 56.048 -0.091 0.000 1.274 148 H CB -0.185 29.731 29.762 0.257 0.000 1.364 148 H HN 0.690 nan 8.280 nan 0.000 0.490 149 H N -0.341 118.706 119.070 -0.039 0.000 2.353 149 H HA -0.095 4.461 4.556 0.000 0.000 0.300 149 H C 2.650 177.946 175.328 -0.053 0.000 1.090 149 H CA 1.414 57.418 56.048 -0.073 0.000 1.327 149 H CB -0.028 29.769 29.762 0.059 0.000 1.383 149 H HN 0.339 nan 8.280 nan 0.000 0.508 150 S N 0.801 116.557 115.700 0.094 0.000 2.370 150 S HA -0.137 4.333 4.470 0.000 0.000 0.226 150 S C 2.250 176.784 174.600 -0.109 0.000 1.033 150 S CA 1.015 59.233 58.200 0.028 0.000 1.011 150 S CB -0.355 62.820 63.200 -0.042 0.000 0.852 150 S HN 0.180 nan 8.310 nan 0.000 0.457 151 L N 1.503 122.565 121.223 -0.268 0.000 2.027 151 L HA 0.051 4.391 4.340 0.000 0.000 0.206 151 L C 2.133 178.868 176.870 -0.224 0.000 1.074 151 L CA 1.747 56.372 54.840 -0.360 0.000 0.745 151 L CB -0.645 40.968 42.059 -0.744 0.000 0.898 151 L HN 0.284 nan 8.230 nan 0.000 0.433 152 M N -0.737 118.723 119.600 -0.233 0.000 2.108 152 M HA -0.217 4.263 4.480 0.000 0.000 0.261 152 M C 1.698 177.978 176.300 -0.034 0.000 1.066 152 M CA 1.757 56.991 55.300 -0.110 0.000 1.107 152 M CB -0.405 32.074 32.600 -0.201 0.000 1.356 152 M HN 0.289 nan 8.290 nan 0.000 0.406 153 E N -0.146 120.042 120.200 -0.021 0.000 2.512 153 E HA 0.055 4.405 4.350 0.000 0.000 0.195 153 E C 0.957 177.573 176.600 0.027 0.000 1.083 153 E CA 0.278 56.694 56.400 0.025 0.000 0.873 153 E CB -0.142 29.595 29.700 0.061 0.000 0.897 153 E HN 0.703 nan 8.360 nan 0.000 0.514 154 G N 2.633 111.438 108.800 0.008 0.000 2.160 154 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 154 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 154 G C -0.196 174.711 174.900 0.012 0.000 1.008 154 G CA 0.336 45.447 45.100 0.018 0.000 0.724 154 G HN 0.324 nan 8.290 nan 0.000 0.514 155 D N -0.115 120.285 120.400 -0.001 0.000 2.485 155 D HA 0.330 4.970 4.640 0.000 0.000 0.221 155 D C 1.495 177.764 176.300 -0.052 0.000 1.112 155 D CA -0.660 53.351 54.000 0.019 0.000 0.911 155 D CB 0.389 41.260 40.800 0.119 0.000 1.019 155 D HN 0.366 nan 8.370 nan 0.000 0.516 156 R N 3.857 124.308 120.500 -0.083 0.000 2.080 156 R HA -0.173 4.167 4.340 0.000 0.000 0.236 156 R C 1.842 178.013 176.300 -0.216 0.000 1.137 156 R CA 1.512 57.514 56.100 -0.163 0.000 0.943 156 R CB 0.078 30.284 30.300 -0.156 0.000 0.846 156 R HN 0.277 nan 8.270 nan 0.000 0.431 157 K N -0.576 119.694 120.400 -0.217 0.000 2.026 157 K HA -0.190 4.130 4.320 0.000 0.000 0.208 157 K C 1.798 178.250 176.600 -0.248 0.000 1.048 157 K CA 2.028 58.152 56.287 -0.272 0.000 0.929 157 K CB -0.163 32.122 32.500 -0.358 0.000 0.713 157 K HN 0.475 nan 8.250 nan 0.000 0.439 158 H N -0.513 118.513 119.070 -0.074 0.000 2.462 158 H HA -0.027 4.529 4.556 0.000 0.000 0.292 158 H C 2.060 177.137 175.328 -0.420 0.000 1.049 158 H CA 0.982 56.967 56.048 -0.104 0.000 1.334 158 H CB 0.151 30.024 29.762 0.185 0.000 1.404 158 H HN 0.167 nan 8.280 nan 0.000 0.544 159 M N 0.771 120.228 119.600 -0.237 0.000 2.065 159 M HA -0.172 4.308 4.480 0.000 0.000 0.259 159 M C 1.962 178.058 176.300 -0.340 0.000 1.069 159 M CA 1.597 56.678 55.300 -0.365 0.000 1.110 159 M CB -0.493 31.903 32.600 -0.340 0.000 1.328 159 M HN 0.359 nan 8.290 nan 0.000 0.405 160 L N -0.443 120.607 121.223 -0.288 0.000 2.046 160 L HA -0.270 4.070 4.340 0.000 0.000 0.208 160 L C 2.620 179.480 176.870 -0.017 0.000 1.077 160 L CA 1.512 56.217 54.840 -0.225 0.000 0.747 160 L CB -0.585 41.278 42.059 -0.326 0.000 0.896 160 L HN 0.455 nan 8.230 nan 0.000 0.432 161 Q N -0.636 119.093 119.800 -0.118 0.000 2.046 161 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 161 Q C 2.311 178.205 176.000 -0.177 0.000 0.975 161 Q CA 1.704 57.476 55.803 -0.052 0.000 0.836 161 Q CB -0.096 28.627 28.738 -0.024 0.000 0.896 161 Q HN 0.548 nan 8.270 nan 0.000 0.428 162 A N 0.394 122.807 122.820 -0.679 0.000 1.933 162 A HA -0.170 4.150 4.320 0.000 0.000 0.218 162 A C 1.908 179.341 177.584 -0.251 0.000 1.175 162 A CA 1.126 52.699 52.037 -0.774 0.000 0.628 162 A CB -0.578 17.541 19.000 -1.468 0.000 0.814 162 A HN 0.435 nan 8.150 nan 0.000 0.444 163 L N -1.583 119.546 121.223 -0.157 0.000 2.109 163 L HA 0.021 4.361 4.340 0.000 0.000 0.207 163 L C 2.103 178.971 176.870 -0.003 0.000 1.086 163 L CA 1.847 56.672 54.840 -0.024 0.000 0.760 163 L CB -0.955 41.160 42.059 0.094 0.000 0.910 163 L HN 0.444 nan 8.230 nan 0.000 0.437 164 F N -0.112 119.813 119.950 -0.043 0.000 2.134 164 F HA -0.220 4.307 4.527 0.000 0.000 0.299 164 F C 2.208 177.909 175.800 -0.165 0.000 1.097 164 F CA 1.779 59.660 58.000 -0.199 0.000 1.264 164 F CB -0.191 38.730 39.000 -0.131 0.000 1.001 164 F HN 0.072 nan 8.300 nan 0.000 0.479 165 I N -0.339 120.193 120.570 -0.064 0.000 2.226 165 I HA -0.317 3.853 4.170 0.000 0.000 0.245 165 I C 2.246 178.268 176.117 -0.159 0.000 1.100 165 I CA 1.790 63.037 61.300 -0.089 0.000 1.374 165 I CB -0.746 37.321 38.000 0.111 0.000 1.057 165 I HN 0.139 nan 8.210 nan 0.000 0.413 166 T N 1.089 115.558 114.554 -0.143 0.000 2.720 166 T HA -0.143 4.207 4.350 0.000 0.000 0.268 166 T C 1.871 176.385 174.700 -0.311 0.000 1.037 166 T CA 1.423 63.417 62.100 -0.177 0.000 1.144 166 T CB -0.267 68.445 68.868 -0.261 0.000 0.864 166 T HN 0.257 nan 8.240 nan 0.000 0.444 167 I N 1.048 121.373 120.570 -0.408 0.000 2.315 167 I HA -0.151 4.019 4.170 0.000 0.000 0.248 167 I C 2.704 178.603 176.117 -0.364 0.000 1.117 167 I CA 1.012 62.047 61.300 -0.442 0.000 1.404 167 I CB -0.707 37.005 38.000 -0.480 0.000 1.071 167 I HN 0.227 nan 8.210 nan 0.000 0.419 168 T N 1.561 115.828 114.554 -0.479 0.000 2.684 168 T HA -0.169 4.181 4.350 0.000 0.000 0.267 168 T C 1.951 176.585 174.700 -0.110 0.000 1.036 168 T CA 1.422 63.296 62.100 -0.377 0.000 1.148 168 T CB -0.379 68.183 68.868 -0.510 0.000 0.863 168 T HN 0.233 nan 8.240 nan 0.000 0.436 169 L N 0.620 121.820 121.223 -0.037 0.000 2.046 169 L HA -0.025 4.315 4.340 0.000 0.000 0.208 169 L C 3.039 180.042 176.870 0.221 0.000 1.077 169 L CA 1.438 56.368 54.840 0.151 0.000 0.747 169 L CB -1.009 41.147 42.059 0.163 0.000 0.896 169 L HN 0.357 nan 8.230 nan 0.000 0.432 170 G N -0.562 108.352 108.800 0.190 0.000 2.440 170 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 170 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 170 G C 1.583 176.622 174.900 0.232 0.000 1.154 170 G CA 0.990 46.285 45.100 0.326 0.000 0.767 170 G HN 0.206 nan 8.290 nan 0.000 0.552 171 V N -0.278 119.703 119.914 0.111 0.000 2.358 171 V HA -0.149 3.971 4.120 0.000 0.000 0.246 171 V C 2.276 178.465 176.094 0.158 0.000 1.047 171 V CA 1.531 63.884 62.300 0.088 0.000 1.035 171 V CB -0.643 31.176 31.823 -0.007 0.000 0.658 171 V HN 0.447 nan 8.190 nan 0.000 0.452 172 Y N 0.525 120.829 120.300 0.006 0.000 2.145 172 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 172 Y C 2.320 178.217 175.900 -0.006 0.000 1.145 172 Y CA 1.464 59.560 58.100 -0.008 0.000 1.148 172 Y CB -0.917 37.538 38.460 -0.008 0.000 0.981 172 Y HN 0.305 nan 8.280 nan 0.000 0.507 173 F N 0.593 120.484 119.950 -0.099 0.000 2.091 173 F HA -0.314 4.213 4.527 0.000 0.000 0.299 173 F C 2.244 177.919 175.800 -0.209 0.000 1.103 173 F CA 2.773 60.613 58.000 -0.266 0.000 1.228 173 F CB -0.736 38.117 39.000 -0.245 0.000 0.984 173 F HN 0.004 nan 8.300 nan 0.000 0.477 174 T N 1.582 116.209 114.554 0.120 0.000 2.746 174 T HA -0.176 4.174 4.350 0.000 0.000 0.267 174 T C 2.057 176.690 174.700 -0.111 0.000 1.039 174 T CA 1.816 63.941 62.100 0.041 0.000 1.142 174 T CB -0.487 68.455 68.868 0.123 0.000 0.866 174 T HN 0.267 nan 8.240 nan 0.000 0.444 175 L N 0.160 121.345 121.223 -0.063 0.000 2.109 175 L HA 0.059 4.399 4.340 0.000 0.000 0.207 175 L C 2.441 179.229 176.870 -0.137 0.000 1.086 175 L CA 0.857 55.664 54.840 -0.055 0.000 0.760 175 L CB -0.566 41.514 42.059 0.034 0.000 0.910 175 L HN 0.224 nan 8.230 nan 0.000 0.437 176 L N -0.492 120.576 121.223 -0.259 0.000 2.131 176 L HA -0.224 4.116 4.340 0.000 0.000 0.210 176 L C 2.646 179.312 176.870 -0.340 0.000 1.092 176 L CA 0.993 55.635 54.840 -0.330 0.000 0.759 176 L CB -0.303 41.433 42.059 -0.539 0.000 0.903 176 L HN 0.282 nan 8.230 nan 0.000 0.435 177 Q N -0.168 119.326 119.800 -0.509 0.000 2.137 177 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 177 Q C 2.213 177.989 176.000 -0.375 0.000 0.960 177 Q CA 1.575 57.073 55.803 -0.509 0.000 0.847 177 Q CB -0.129 28.153 28.738 -0.761 0.000 0.915 177 Q HN 0.413 nan 8.270 nan 0.000 0.448 178 A N -0.449 122.206 122.820 -0.275 0.000 1.933 178 A HA -0.164 4.156 4.320 0.000 0.000 0.218 178 A C 2.221 179.825 177.584 0.033 0.000 1.175 178 A CA 1.837 53.792 52.037 -0.137 0.000 0.628 178 A CB -0.962 17.997 19.000 -0.068 0.000 0.814 178 A HN 0.442 nan 8.150 nan 0.000 0.444 179 S N -0.657 115.049 115.700 0.009 0.000 2.371 179 S HA -0.145 4.325 4.470 0.000 0.000 0.224 179 S C 1.877 176.577 174.600 0.167 0.000 1.029 179 S CA 1.318 59.570 58.200 0.087 0.000 0.978 179 S CB -0.390 62.829 63.200 0.032 0.000 0.833 179 S HN 0.570 nan 8.310 nan 0.000 0.466 180 E N -0.121 120.162 120.200 0.138 0.000 2.110 180 E HA -0.126 4.224 4.350 0.000 0.000 0.193 180 E C 1.830 178.661 176.600 0.386 0.000 0.988 180 E CA 1.076 57.614 56.400 0.229 0.000 0.804 180 E CB -0.351 29.504 29.700 0.259 0.000 0.745 180 E HN 0.613 nan 8.360 nan 0.000 0.458 181 Y N 0.144 120.581 120.300 0.228 0.000 2.097 181 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 181 Y C 2.270 178.254 175.900 0.139 0.000 1.152 181 Y CA 0.861 59.129 58.100 0.279 0.000 1.136 181 Y CB -1.284 37.340 38.460 0.274 0.000 0.975 181 Y HN 0.183 nan 8.280 nan 0.000 0.498 182 Y N 1.130 121.547 120.300 0.195 0.000 2.097 182 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 182 Y C 2.252 178.166 175.900 0.024 0.000 1.152 182 Y CA 1.929 60.072 58.100 0.072 0.000 1.136 182 Y CB 0.013 38.507 38.460 0.056 0.000 0.975 182 Y HN 0.047 nan 8.280 nan 0.000 0.498 183 E N 0.766 121.004 120.200 0.063 0.000 2.338 183 E HA -0.017 4.333 4.350 0.000 0.000 0.197 183 E C 0.792 177.312 176.600 -0.133 0.000 1.007 183 E CA 0.687 57.057 56.400 -0.049 0.000 0.849 183 E CB -0.614 29.120 29.700 0.057 0.000 0.774 183 E HN 0.413 nan 8.360 nan 0.000 0.506 184 A N 3.431 126.155 122.820 -0.160 0.000 2.548 184 A HA 0.073 4.393 4.320 0.000 0.000 0.247 184 A C -1.099 176.221 177.584 -0.440 0.000 1.067 184 A CA -0.735 51.048 52.037 -0.423 0.000 0.757 184 A CB 0.126 18.734 19.000 -0.652 0.000 0.996 184 A HN -0.042 nan 8.150 nan 0.000 0.504 185 P HA 0.036 nan 4.420 nan 0.000 0.236 185 P C -0.028 177.219 177.300 -0.087 0.000 1.177 185 P CA 0.667 63.672 63.100 -0.158 0.000 0.773 185 P CB -0.170 31.515 31.700 -0.025 0.000 0.878 186 F N -0.221 119.713 119.950 -0.027 0.000 2.497 186 F HA 0.767 5.294 4.527 0.000 0.000 0.331 186 F C 0.484 176.356 175.800 0.121 0.000 1.060 186 F CA -1.045 56.962 58.000 0.011 0.000 0.989 186 F CB 0.453 39.436 39.000 -0.029 0.000 1.245 186 F HN -0.258 nan 8.300 nan 0.000 0.486 187 T N -1.470 113.261 114.554 0.294 0.000 2.831 187 T HA 0.400 4.750 4.350 0.000 0.000 0.287 187 T C 0.330 175.175 174.700 0.243 0.000 1.070 187 T CA -0.679 61.463 62.100 0.070 0.000 1.010 187 T CB 1.509 70.331 68.868 -0.076 0.000 1.264 187 T HN 0.951 nan 8.240 nan 0.000 0.532 188 I N 1.082 121.619 120.570 -0.054 0.000 2.830 188 I HA -0.020 4.150 4.170 0.000 0.000 0.263 188 I C 1.951 178.148 176.117 0.133 0.000 1.230 188 I CA 1.289 62.685 61.300 0.159 0.000 1.480 188 I CB -0.041 37.951 38.000 -0.013 0.000 1.095 188 I HN 0.802 nan 8.210 nan 0.000 0.455 189 S N -1.355 114.382 115.700 0.062 0.000 2.575 189 S HA 0.064 4.534 4.470 0.000 0.000 0.215 189 S C 0.508 175.154 174.600 0.077 0.000 0.966 189 S CA -0.305 57.925 58.200 0.049 0.000 0.911 189 S CB -0.362 62.839 63.200 0.002 0.000 0.780 189 S HN 0.282 nan 8.310 nan 0.000 0.514 190 D N 3.128 123.609 120.400 0.135 0.000 2.801 190 D HA 0.452 5.092 4.640 0.000 0.000 0.232 190 D C 1.320 177.694 176.300 0.122 0.000 1.128 190 D CA 0.883 54.958 54.000 0.125 0.000 1.003 190 D CB -0.205 40.691 40.800 0.160 0.000 1.110 190 D HN 0.555 nan 8.370 nan 0.000 0.477 191 G N -0.136 108.721 108.800 0.096 0.000 2.601 191 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 191 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 191 G C 0.964 175.957 174.900 0.155 0.000 1.294 191 G CA -0.142 45.015 45.100 0.096 0.000 0.912 191 G HN 0.385 nan 8.290 nan 0.000 0.574 192 V N -0.060 119.966 119.914 0.186 0.000 2.951 192 V HA 0.105 4.225 4.120 0.000 0.000 0.255 192 V C 2.144 178.441 176.094 0.339 0.000 1.088 192 V CA 2.522 64.972 62.300 0.250 0.000 1.109 192 V CB -0.732 31.250 31.823 0.265 0.000 0.724 192 V HN 0.736 nan 8.190 nan 0.000 0.471 193 Y N 1.363 121.744 120.300 0.136 0.000 2.145 193 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 193 Y C 2.273 178.227 175.900 0.090 0.000 1.145 193 Y CA 2.213 60.341 58.100 0.046 0.000 1.148 193 Y CB -0.704 37.473 38.460 -0.472 0.000 0.981 193 Y HN 0.254 nan 8.280 nan 0.000 0.507 194 G N -0.909 108.082 108.800 0.318 0.000 2.418 194 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 194 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 194 G C 1.823 176.945 174.900 0.370 0.000 1.158 194 G CA 1.060 46.412 45.100 0.421 0.000 0.771 194 G HN 0.447 nan 8.290 nan 0.000 0.545 195 S N 0.394 116.252 115.700 0.264 0.000 2.353 195 S HA -0.184 4.286 4.470 0.000 0.000 0.222 195 S C 2.787 177.505 174.600 0.196 0.000 1.035 195 S CA 2.271 60.605 58.200 0.223 0.000 1.025 195 S CB -0.684 62.626 63.200 0.184 0.000 0.902 195 S HN 0.740 nan 8.310 nan 0.000 0.440 196 T N 0.057 114.717 114.554 0.176 0.000 2.737 196 T HA -0.079 4.271 4.350 0.000 0.000 0.265 196 T C 1.602 176.288 174.700 -0.025 0.000 1.038 196 T CA 1.159 63.337 62.100 0.129 0.000 1.144 196 T CB -0.848 68.177 68.868 0.261 0.000 0.866 196 T HN 0.302 nan 8.240 nan 0.000 0.434 197 F N 1.424 121.208 119.950 -0.277 0.000 2.043 197 F HA -0.023 4.504 4.527 0.000 0.000 0.297 197 F C 1.874 177.462 175.800 -0.353 0.000 1.121 197 F CA 1.580 59.290 58.000 -0.484 0.000 1.199 197 F CB -0.386 38.182 39.000 -0.719 0.000 0.968 197 F HN 0.134 nan 8.300 nan 0.000 0.478 198 F N -0.919 119.162 119.950 0.218 0.000 2.270 198 F HA -0.078 4.449 4.527 0.000 0.000 0.295 198 F C 2.173 177.967 175.800 -0.009 0.000 1.087 198 F CA 0.892 58.943 58.000 0.085 0.000 1.365 198 F CB -0.781 38.219 39.000 0.001 0.000 1.056 198 F HN -0.237 nan 8.300 nan 0.000 0.506 199 V N -0.077 119.904 119.914 0.113 0.000 2.358 199 V HA -0.260 3.860 4.120 0.000 0.000 0.246 199 V C 2.504 178.502 176.094 -0.159 0.000 1.047 199 V CA 1.764 64.035 62.300 -0.047 0.000 1.035 199 V CB -1.205 30.615 31.823 -0.005 0.000 0.658 199 V HN 0.336 nan 8.190 nan 0.000 0.452 200 A N 0.954 123.676 122.820 -0.163 0.000 1.855 200 A HA -0.201 4.119 4.320 0.000 0.000 0.215 200 A C 2.499 180.119 177.584 0.061 0.000 1.191 200 A CA 2.427 54.370 52.037 -0.156 0.000 0.613 200 A CB -1.081 17.752 19.000 -0.277 0.000 0.829 200 A HN 0.603 nan 8.150 nan 0.000 0.442 201 T N -2.754 111.782 114.554 -0.031 0.000 2.951 201 T HA 0.092 4.442 4.350 0.000 0.000 0.268 201 T C 1.807 176.766 174.700 0.431 0.000 1.073 201 T CA 1.451 63.680 62.100 0.215 0.000 1.134 201 T CB -0.604 68.297 68.868 0.055 0.000 0.884 201 T HN 0.391 nan 8.240 nan 0.000 0.479 202 G N 0.593 109.610 108.800 0.361 0.000 2.414 202 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 202 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 202 G C 1.178 176.236 174.900 0.263 0.000 1.188 202 G CA 0.366 45.677 45.100 0.352 0.000 0.783 202 G HN 0.434 nan 8.290 nan 0.000 0.537 203 F N 0.734 120.832 119.950 0.248 0.000 2.126 203 F HA -0.080 4.447 4.527 0.000 0.000 0.299 203 F C 2.449 178.644 175.800 0.659 0.000 1.096 203 F CA 1.449 59.660 58.000 0.351 0.000 1.255 203 F CB -0.684 38.309 39.000 -0.012 0.000 0.997 203 F HN 0.283 nan 8.300 nan 0.000 0.479 204 H N -0.242 119.253 119.070 0.708 0.000 2.352 204 H HA -0.124 4.432 4.556 0.000 0.000 0.299 204 H C 2.399 177.973 175.328 0.410 0.000 1.097 204 H CA 1.520 57.865 56.048 0.496 0.000 1.311 204 H CB -0.568 29.363 29.762 0.282 0.000 1.377 204 H HN 0.328 nan 8.280 nan 0.000 0.504 205 G N 1.502 110.491 108.800 0.316 0.000 2.440 205 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 205 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 205 G C 1.830 176.847 174.900 0.194 0.000 1.154 205 G CA 0.806 46.037 45.100 0.220 0.000 0.767 205 G HN 0.417 nan 8.290 nan 0.000 0.552 206 L N 0.359 121.751 121.223 0.282 0.000 2.013 206 L HA -0.118 4.222 4.340 0.000 0.000 0.212 206 L C 2.561 179.571 176.870 0.234 0.000 1.073 206 L CA 2.277 57.273 54.840 0.260 0.000 0.753 206 L CB -0.912 41.350 42.059 0.339 0.000 0.890 206 L HN 0.335 nan 8.230 nan 0.000 0.432 207 H N -1.755 117.488 119.070 0.289 0.000 2.423 207 H HA -0.044 4.512 4.556 0.000 0.000 0.297 207 H C 2.194 177.618 175.328 0.159 0.000 1.075 207 H CA 1.485 57.724 56.048 0.318 0.000 1.342 207 H CB -0.254 29.692 29.762 0.308 0.000 1.395 207 H HN 0.220 nan 8.280 nan 0.000 0.530 208 V N 0.330 120.247 119.914 0.005 0.000 2.407 208 V HA -0.214 3.906 4.120 0.000 0.000 0.248 208 V C 2.287 178.521 176.094 0.233 0.000 1.055 208 V CA 1.640 63.934 62.300 -0.010 0.000 1.049 208 V CB -0.407 31.271 31.823 -0.242 0.000 0.662 208 V HN 0.396 nan 8.190 nan 0.000 0.455 209 I N -0.551 120.132 120.570 0.189 0.000 2.252 209 I HA -0.214 3.956 4.170 0.000 0.000 0.245 209 I C 2.270 178.507 176.117 0.200 0.000 1.102 209 I CA 1.597 63.003 61.300 0.177 0.000 1.385 209 I CB -0.217 37.867 38.000 0.138 0.000 1.064 209 I HN 0.224 nan 8.210 nan 0.000 0.414 210 I N 0.667 121.372 120.570 0.224 0.000 2.163 210 I HA -0.266 3.904 4.170 0.000 0.000 0.243 210 I C 2.633 178.956 176.117 0.343 0.000 1.085 210 I CA 1.835 63.275 61.300 0.232 0.000 1.347 210 I CB -0.849 37.288 38.000 0.228 0.000 1.044 210 I HN 0.270 nan 8.210 nan 0.000 0.408 211 G N -0.464 108.678 108.800 0.569 0.000 2.418 211 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 211 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 211 G C 1.763 176.895 174.900 0.387 0.000 1.158 211 G CA 0.942 46.484 45.100 0.736 0.000 0.771 211 G HN 0.353 nan 8.290 nan 0.000 0.545 212 S N 0.390 116.265 115.700 0.291 0.000 2.356 212 S HA -0.116 4.354 4.470 0.000 0.000 0.223 212 S C 2.592 177.196 174.600 0.008 0.000 1.032 212 S CA 1.729 59.925 58.200 -0.007 0.000 1.005 212 S CB -0.566 62.672 63.200 0.064 0.000 0.867 212 S HN 0.454 nan 8.310 nan 0.000 0.449 213 T N 2.137 116.749 114.554 0.096 0.000 2.699 213 T HA -0.120 4.230 4.350 0.000 0.000 0.268 213 T C 1.424 176.214 174.700 0.151 0.000 1.036 213 T CA 1.211 63.375 62.100 0.106 0.000 1.147 213 T CB -0.402 68.528 68.868 0.103 0.000 0.862 213 T HN 0.324 nan 8.240 nan 0.000 0.446 214 F N 1.508 121.417 119.950 -0.068 0.000 2.186 214 F HA 0.132 4.659 4.527 0.000 0.000 0.299 214 F C 1.951 177.679 175.800 -0.121 0.000 1.090 214 F CA 0.321 58.234 58.000 -0.145 0.000 1.307 214 F CB -0.909 37.972 39.000 -0.198 0.000 1.019 214 F HN 0.108 nan 8.300 nan 0.000 0.489 215 L N -0.422 120.770 121.223 -0.051 0.000 2.083 215 L HA -0.250 4.090 4.340 0.000 0.000 0.209 215 L C 2.498 179.352 176.870 -0.028 0.000 1.083 215 L CA 1.305 56.018 54.840 -0.212 0.000 0.752 215 L CB -0.623 41.181 42.059 -0.425 0.000 0.899 215 L HN 0.073 nan 8.230 nan 0.000 0.433 216 I N -1.095 119.489 120.570 0.023 0.000 2.315 216 I HA -0.246 3.924 4.170 0.000 0.000 0.248 216 I C 2.418 178.714 176.117 0.299 0.000 1.117 216 I CA 0.819 62.197 61.300 0.129 0.000 1.404 216 I CB -0.180 37.903 38.000 0.139 0.000 1.071 216 I HN 0.008 nan 8.210 nan 0.000 0.419 217 V N 0.144 120.212 119.914 0.257 0.000 2.343 217 V HA -0.326 3.794 4.120 0.000 0.000 0.247 217 V C 2.522 178.768 176.094 0.254 0.000 1.051 217 V CA 1.840 64.306 62.300 0.276 0.000 1.036 217 V CB -0.550 31.405 31.823 0.220 0.000 0.654 217 V HN 0.573 nan 8.190 nan 0.000 0.451 218 C N -0.810 118.628 119.300 0.230 0.000 2.435 218 C HA -0.123 4.337 4.460 0.000 0.000 0.279 218 C C 2.528 177.653 174.990 0.226 0.000 1.321 218 C CA 0.829 60.026 59.018 0.298 0.000 1.752 218 C CB -1.197 26.678 27.740 0.224 0.000 1.959 218 C HN 0.657 nan 8.230 nan 0.000 0.500 219 F N 0.668 120.609 119.950 -0.014 0.000 2.102 219 F HA -0.078 4.449 4.527 0.000 0.000 0.298 219 F C 1.916 177.533 175.800 -0.306 0.000 1.105 219 F CA 1.662 59.545 58.000 -0.194 0.000 1.239 219 F CB -0.480 38.321 39.000 -0.331 0.000 0.991 219 F HN 0.152 nan 8.300 nan 0.000 0.474 220 F N 0.611 120.614 119.950 0.088 0.000 2.206 220 F HA -0.037 4.490 4.527 0.000 0.000 0.298 220 F C 2.498 178.133 175.800 -0.275 0.000 1.090 220 F CA 1.313 59.288 58.000 -0.040 0.000 1.323 220 F CB -0.721 38.321 39.000 0.070 0.000 1.028 220 F HN -0.173 nan 8.300 nan 0.000 0.492 221 R N -0.379 119.997 120.500 -0.207 0.000 2.092 221 R HA -0.185 4.155 4.340 0.000 0.000 0.231 221 R C 2.127 177.966 176.300 -0.769 0.000 1.119 221 R CA 1.337 57.014 56.100 -0.704 0.000 0.970 221 R CB -0.480 29.427 30.300 -0.656 0.000 0.864 221 R HN 0.216 nan 8.270 nan 0.000 0.440 222 Q N 1.302 120.798 119.800 -0.506 0.000 2.084 222 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 222 Q C 1.935 177.578 176.000 -0.595 0.000 0.978 222 Q CA 1.460 57.006 55.803 -0.429 0.000 0.844 222 Q CB -0.282 28.279 28.738 -0.295 0.000 0.898 222 Q HN 0.322 nan 8.270 nan 0.000 0.426 223 L N 0.156 121.001 121.223 -0.629 0.000 2.042 223 L HA -0.199 4.141 4.340 0.000 0.000 0.210 223 L C 1.832 178.423 176.870 -0.465 0.000 1.076 223 L CA 1.664 56.154 54.840 -0.583 0.000 0.749 223 L CB -0.297 41.516 42.059 -0.410 0.000 0.893 223 L HN 0.228 nan 8.230 nan 0.000 0.432 224 K N -0.438 119.793 120.400 -0.282 0.000 2.589 224 K HA -0.034 4.286 4.320 0.000 0.000 0.192 224 K C -0.119 176.627 176.600 0.243 0.000 1.029 224 K CA 0.112 56.399 56.287 -0.000 0.000 1.031 224 K CB -0.031 32.429 32.500 -0.067 0.000 0.821 224 K HN 0.095 nan 8.250 nan 0.000 0.502 225 F N -1.098 118.790 119.950 -0.103 0.000 2.988 225 F HA -0.313 4.214 4.527 0.000 0.000 0.287 225 F C 1.035 176.870 175.800 0.058 0.000 0.781 225 F CA 0.575 58.565 58.000 -0.017 0.000 1.221 225 F CB -2.763 36.249 39.000 0.019 0.000 1.392 225 F HN 0.423 nan 8.300 nan 0.000 0.425 226 H N -1.691 117.298 119.070 -0.135 0.000 2.421 226 H HA -0.050 4.506 4.556 0.000 0.000 0.298 226 H C 0.787 176.012 175.328 -0.171 0.000 1.087 226 H CA 0.614 56.523 56.048 -0.232 0.000 1.330 226 H CB 0.057 29.512 29.762 -0.511 0.000 1.388 226 H HN 0.067 nan 8.280 nan 0.000 0.526 227 F N 1.952 121.983 119.950 0.135 0.000 2.427 227 F HA 0.097 4.624 4.527 0.000 0.000 0.352 227 F C 1.180 177.046 175.800 0.110 0.000 1.100 227 F CA -0.866 57.193 58.000 0.098 0.000 1.191 227 F CB 0.690 39.701 39.000 0.018 0.000 1.128 227 F HN -0.064 nan 8.300 nan 0.000 0.533 228 T N -1.760 113.011 114.554 0.361 0.000 2.881 228 T HA 0.278 4.628 4.350 0.000 0.000 0.278 228 T C 1.137 176.024 174.700 0.311 0.000 0.982 228 T CA -0.191 62.068 62.100 0.265 0.000 0.989 228 T CB 1.212 70.204 68.868 0.206 0.000 1.058 228 T HN 0.540 nan 8.240 nan 0.000 0.529 229 S N 0.387 116.209 115.700 0.204 0.000 2.469 229 S HA -0.102 4.368 4.470 0.000 0.000 0.238 229 S C 1.454 176.217 174.600 0.273 0.000 0.998 229 S CA 0.699 59.007 58.200 0.179 0.000 0.957 229 S CB -0.543 62.715 63.200 0.097 0.000 0.764 229 S HN 0.777 nan 8.310 nan 0.000 0.514 230 N N 0.117 118.942 118.700 0.208 0.000 2.332 230 N HA 0.077 4.817 4.740 0.000 0.000 0.190 230 N C -0.534 174.912 175.510 -0.108 0.000 1.117 230 N CA 0.132 53.228 53.050 0.077 0.000 0.883 230 N CB 0.577 39.100 38.487 0.061 0.000 1.089 230 N HN 0.588 nan 8.380 nan 0.000 0.480 231 H N 0.278 119.278 119.070 -0.116 0.000 2.800 231 H HA 0.184 4.740 4.556 0.000 0.000 0.322 231 H C -0.701 174.608 175.328 -0.032 0.000 0.979 231 H CA -0.404 55.561 56.048 -0.139 0.000 1.277 231 H CB 0.270 30.050 29.762 0.029 0.000 1.484 231 H HN 0.214 nan 8.280 nan 0.000 0.512 232 H N 4.163 123.456 119.070 0.372 0.000 3.681 232 H HA -0.065 4.491 4.556 0.000 0.000 0.204 232 H C -0.469 174.859 175.328 0.001 0.000 1.268 232 H CA -0.378 55.720 56.048 0.083 0.000 1.259 232 H CB -1.220 28.319 29.762 -0.371 0.000 2.725 232 H HN 0.551 nan 8.280 nan 0.000 0.526 233 F N 2.722 122.754 119.950 0.136 0.000 2.171 233 F HA -0.014 4.513 4.527 0.000 0.000 0.300 233 F C 2.303 178.082 175.800 -0.034 0.000 1.090 233 F CA 2.015 60.020 58.000 0.007 0.000 1.293 233 F CB -0.027 39.019 39.000 0.075 0.000 1.013 233 F HN 0.387 nan 8.300 nan 0.000 0.486 234 G N -0.036 108.739 108.800 -0.041 0.000 2.469 234 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 234 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 234 G C 1.571 176.194 174.900 -0.461 0.000 1.136 234 G CA 0.970 46.008 45.100 -0.103 0.000 0.759 234 G HN 0.494 nan 8.290 nan 0.000 0.562 235 F N 1.536 121.128 119.950 -0.597 0.000 2.075 235 F HA -0.002 4.525 4.527 0.000 0.000 0.297 235 F C 2.685 178.000 175.800 -0.808 0.000 1.113 235 F CA 2.041 59.579 58.000 -0.770 0.000 1.218 235 F CB -0.252 38.145 39.000 -1.004 0.000 0.984 235 F HN 0.251 nan 8.300 nan 0.000 0.472 236 E N 0.415 120.145 120.200 -0.783 0.000 2.097 236 E HA -0.260 4.090 4.350 0.000 0.000 0.196 236 E C 2.356 178.046 176.600 -1.516 0.000 1.000 236 E CA 1.197 56.941 56.400 -1.094 0.000 0.804 236 E CB -0.525 28.648 29.700 -0.878 0.000 0.740 236 E HN 0.534 nan 8.360 nan 0.000 0.454 237 A N 1.403 123.305 122.820 -1.531 0.000 1.933 237 A HA -0.081 4.239 4.320 0.000 0.000 0.218 237 A C 2.378 179.578 177.584 -0.640 0.000 1.175 237 A CA 1.617 53.041 52.037 -1.021 0.000 0.628 237 A CB -0.511 18.047 19.000 -0.736 0.000 0.814 237 A HN 0.293 nan 8.150 nan 0.000 0.444 238 A N -0.246 121.823 122.820 -1.253 0.000 1.930 238 A HA 0.227 4.547 4.320 0.000 0.000 0.217 238 A C 2.452 179.660 177.584 -0.626 0.000 1.175 238 A CA 1.838 53.039 52.037 -1.394 0.000 0.627 238 A CB -0.846 16.949 19.000 -2.008 0.000 0.815 238 A HN 0.979 nan 8.150 nan 0.000 0.443 239 A N -1.185 121.165 122.820 -0.784 0.000 1.930 239 A HA -0.082 4.238 4.320 0.000 0.000 0.217 239 A C 1.939 179.544 177.584 0.036 0.000 1.175 239 A CA 1.350 53.090 52.037 -0.496 0.000 0.627 239 A CB -0.725 17.863 19.000 -0.686 0.000 0.815 239 A HN 0.712 nan 8.150 nan 0.000 0.443 240 W N -1.405 119.871 121.300 -0.039 0.000 2.381 240 W HA -0.097 4.563 4.660 0.000 0.000 0.301 240 W C 2.144 178.829 176.519 0.277 0.000 1.205 240 W CA 0.732 58.184 57.345 0.178 0.000 1.285 240 W CB -1.539 28.017 29.460 0.159 0.000 1.133 240 W HN 0.544 nan 8.180 nan 0.000 0.521 241 Y N -0.989 119.537 120.300 0.376 0.000 2.200 241 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 241 Y C 2.598 178.769 175.900 0.452 0.000 1.137 241 Y CA 1.879 60.256 58.100 0.462 0.000 1.163 241 Y CB -0.955 37.786 38.460 0.468 0.000 0.988 241 Y HN -0.051 nan 8.280 nan 0.000 0.518 242 W N 0.321 121.698 121.300 0.128 0.000 2.325 242 W HA -0.304 4.356 4.660 0.000 0.000 0.299 242 W C 2.017 178.476 176.519 -0.099 0.000 1.215 242 W CA 2.176 59.470 57.345 -0.084 0.000 1.244 242 W CB -0.285 29.015 29.460 -0.266 0.000 1.140 242 W HN 0.297 nan 8.180 nan 0.000 0.523 243 H N -0.928 118.237 119.070 0.157 0.000 2.363 243 H HA -0.166 4.390 4.556 0.000 0.000 0.301 243 H C 2.003 177.321 175.328 -0.017 0.000 1.074 243 H CA 1.653 57.727 56.048 0.045 0.000 1.354 243 H CB -1.323 28.522 29.762 0.138 0.000 1.397 243 H HN 0.273 nan 8.280 nan 0.000 0.516 244 F N 1.790 121.761 119.950 0.034 0.000 2.043 244 F HA -0.283 4.244 4.527 0.000 0.000 0.297 244 F C 2.328 178.009 175.800 -0.199 0.000 1.118 244 F CA 1.461 59.410 58.000 -0.086 0.000 1.202 244 F CB -0.710 38.222 39.000 -0.114 0.000 0.965 244 F HN -0.148 nan 8.300 nan 0.000 0.482 245 V N 0.917 120.372 119.914 -0.765 0.000 2.380 245 V HA -0.354 3.766 4.120 0.000 0.000 0.251 245 V C 2.178 177.974 176.094 -0.497 0.000 1.063 245 V CA 2.392 64.193 62.300 -0.831 0.000 1.055 245 V CB -0.860 30.508 31.823 -0.760 0.000 0.657 245 V HN 0.524 nan 8.190 nan 0.000 0.455 246 D N -0.336 119.777 120.400 -0.477 0.000 2.144 246 D HA -0.114 4.526 4.640 0.000 0.000 0.200 246 D C 1.998 178.228 176.300 -0.116 0.000 0.978 246 D CA 1.336 55.159 54.000 -0.295 0.000 0.833 246 D CB -0.011 40.647 40.800 -0.237 0.000 0.961 246 D HN 0.273 nan 8.370 nan 0.000 0.470 247 V N 0.014 119.858 119.914 -0.116 0.000 2.407 247 V HA -0.149 3.971 4.120 0.000 0.000 0.245 247 V C 2.750 178.857 176.094 0.020 0.000 1.041 247 V CA 1.053 63.362 62.300 0.015 0.000 1.040 247 V CB -0.273 31.603 31.823 0.088 0.000 0.671 247 V HN 0.091 nan 8.190 nan 0.000 0.455 248 V N -0.144 119.612 119.914 -0.263 0.000 2.324 248 V HA -0.337 3.783 4.120 0.000 0.000 0.250 248 V C 2.154 178.097 176.094 -0.252 0.000 1.060 248 V CA 2.525 64.623 62.300 -0.337 0.000 1.042 248 V CB -0.861 30.465 31.823 -0.828 0.000 0.650 248 V HN 0.809 nan 8.190 nan 0.000 0.450 249 W N 0.466 121.435 121.300 -0.552 0.000 2.338 249 W HA -0.204 4.456 4.660 0.000 0.000 0.304 249 W C 2.087 178.525 176.519 -0.135 0.000 1.212 249 W CA 1.754 58.779 57.345 -0.533 0.000 1.264 249 W CB -0.201 28.988 29.460 -0.453 0.000 1.142 249 W HN 0.258 nan 8.180 nan 0.000 0.512 250 L N -0.513 120.630 121.223 -0.134 0.000 2.056 250 L HA -0.232 4.108 4.340 0.000 0.000 0.207 250 L C 2.545 179.316 176.870 -0.166 0.000 1.078 250 L CA 1.411 56.151 54.840 -0.167 0.000 0.749 250 L CB -1.251 40.747 42.059 -0.102 0.000 0.901 250 L HN -0.160 nan 8.230 nan 0.000 0.433 251 F N 0.078 119.943 119.950 -0.141 0.000 2.126 251 F HA -0.229 4.298 4.527 0.000 0.000 0.299 251 F C 2.335 178.204 175.800 0.115 0.000 1.096 251 F CA 1.321 59.271 58.000 -0.083 0.000 1.255 251 F CB -0.497 38.296 39.000 -0.344 0.000 0.997 251 F HN -0.061 nan 8.300 nan 0.000 0.479 252 L N -1.601 119.747 121.223 0.208 0.000 2.046 252 L HA -0.264 4.076 4.340 0.000 0.000 0.208 252 L C 2.380 179.156 176.870 -0.157 0.000 1.077 252 L CA 1.371 56.171 54.840 -0.066 0.000 0.747 252 L CB -0.857 41.022 42.059 -0.299 0.000 0.896 252 L HN 0.153 nan 8.230 nan 0.000 0.432 253 Y N 0.436 120.379 120.300 -0.594 0.000 2.070 253 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 253 Y C 2.425 178.348 175.900 0.038 0.000 1.148 253 Y CA 1.803 59.604 58.100 -0.498 0.000 1.125 253 Y CB -0.532 37.507 38.460 -0.702 0.000 0.975 253 Y HN -0.172 nan 8.280 nan 0.000 0.492 254 V N -0.738 119.178 119.914 0.003 0.000 2.295 254 V HA -0.295 3.825 4.120 0.000 0.000 0.246 254 V C 2.436 178.583 176.094 0.088 0.000 1.049 254 V CA 2.131 64.463 62.300 0.052 0.000 1.024 254 V CB -0.912 30.893 31.823 -0.029 0.000 0.648 254 V HN 0.401 nan 8.190 nan 0.000 0.447 255 S N -0.308 115.469 115.700 0.129 0.000 2.329 255 S HA 0.005 4.475 4.470 0.000 0.000 0.215 255 S C 1.841 176.477 174.600 0.059 0.000 1.031 255 S CA 1.638 59.961 58.200 0.204 0.000 0.985 255 S CB -0.174 63.192 63.200 0.277 0.000 0.917 255 S HN 0.458 nan 8.310 nan 0.000 0.441 256 I N -0.860 119.530 120.570 -0.300 0.000 2.628 256 I HA -0.012 4.158 4.170 0.000 0.000 0.255 256 I C 1.849 177.869 176.117 -0.162 0.000 1.119 256 I CA 0.959 61.883 61.300 -0.626 0.000 1.448 256 I CB -0.198 37.234 38.000 -0.947 0.000 1.133 256 I HN 0.253 nan 8.210 nan 0.000 0.438 257 Y N -0.770 119.473 120.300 -0.094 0.000 2.314 257 Y HA -0.183 4.367 4.550 0.000 0.000 0.294 257 Y C 2.212 178.153 175.900 0.069 0.000 1.119 257 Y CA 1.231 59.345 58.100 0.024 0.000 1.179 257 Y CB -0.102 38.339 38.460 -0.031 0.000 1.025 257 Y HN 0.264 nan 8.280 nan 0.000 0.541 258 W N -0.901 120.349 121.300 -0.083 0.000 2.916 258 W HA -0.055 4.605 4.660 0.000 0.000 0.289 258 W C 2.059 178.624 176.519 0.077 0.000 1.036 258 W CA 0.076 57.362 57.345 -0.098 0.000 1.776 258 W CB -1.491 27.783 29.460 -0.309 0.000 1.176 258 W HN 0.199 nan 8.180 nan 0.000 0.534 259 W N 1.824 123.134 121.300 0.016 0.000 2.342 259 W HA -0.034 4.626 4.660 0.000 0.000 0.297 259 W C 2.071 178.687 176.519 0.163 0.000 1.213 259 W CA 2.989 60.310 57.345 -0.040 0.000 1.251 259 W CB -0.716 28.699 29.460 -0.075 0.000 1.136 259 W HN 0.036 nan 8.180 nan 0.000 0.526 260 G N 0.120 109.100 108.800 0.300 0.000 3.124 260 G HA2 0.130 4.090 3.960 0.000 0.000 0.212 260 G HA3 0.130 4.090 3.960 0.000 0.000 0.212 260 G C 0.264 175.360 174.900 0.327 0.000 1.181 260 G CA 0.371 45.675 45.100 0.339 0.000 0.803 260 G HN 0.235 nan 8.290 nan 0.000 0.529 261 S N 0.000 115.796 115.700 0.160 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.265 58.200 0.108 0.000 1.107 261 S CB 0.000 63.288 63.200 0.146 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517