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 1v54_1_C 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 0.000 175.309 175.328 -0.032 0.000 0.993 3 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 3 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 4 Q N 1.686 121.187 119.800 -0.498 0.000 2.306 4 Q HA 0.324 4.664 4.340 -0.000 0.000 0.241 4 Q C -0.179 175.442 176.000 -0.631 0.000 0.948 4 Q CA -0.010 55.495 55.803 -0.497 0.000 0.886 4 Q CB 1.461 29.831 28.738 -0.614 0.000 1.227 4 Q HN 0.624 nan 8.270 nan 0.000 0.457 5 T N -1.499 112.830 114.554 -0.374 0.000 3.296 5 T HA 0.232 4.582 4.350 -0.000 0.000 0.285 5 T C -0.567 174.050 174.700 -0.138 0.000 1.014 5 T CA -0.331 61.632 62.100 -0.229 0.000 0.920 5 T CB -0.510 68.311 68.868 -0.077 0.000 1.143 5 T HN 0.823 nan 8.240 nan 0.000 0.522 6 H N -1.457 117.578 119.070 -0.059 0.000 2.737 6 H HA 0.845 5.401 4.556 -0.000 0.000 0.358 6 H C 0.724 175.988 175.328 -0.106 0.000 1.187 6 H CA -1.000 55.024 56.048 -0.039 0.000 1.221 6 H CB 1.217 31.032 29.762 0.088 0.000 1.799 6 H HN -0.010 nan 8.280 nan 0.000 0.568 7 A N 0.271 123.063 122.820 -0.047 0.000 2.345 7 A HA 0.190 4.510 4.320 -0.000 0.000 0.225 7 A C -0.599 176.921 177.584 -0.107 0.000 1.243 7 A CA -0.317 51.627 52.037 -0.156 0.000 0.875 7 A CB -0.904 17.939 19.000 -0.262 0.000 0.929 7 A HN 0.503 nan 8.150 nan 0.000 0.502 8 Y N -0.698 119.887 120.300 0.476 0.000 2.326 8 Y HA 0.307 4.857 4.550 -0.000 0.000 0.324 8 Y C 0.831 176.950 175.900 0.366 0.000 1.291 8 Y CA -0.594 57.682 58.100 0.293 0.000 1.348 8 Y CB 0.315 38.809 38.460 0.056 0.000 1.294 8 Y HN 0.329 nan 8.280 nan 0.000 0.525 9 H N 3.428 122.692 119.070 0.324 0.000 2.652 9 H HA 0.272 4.828 4.556 -0.000 0.000 0.298 9 H C -0.912 174.482 175.328 0.111 0.000 1.076 9 H CA -0.905 55.258 56.048 0.191 0.000 1.360 9 H CB 0.477 30.333 29.762 0.157 0.000 1.421 9 H HN 0.421 nan 8.280 nan 0.000 0.464 10 M N 6.533 126.224 119.600 0.153 0.000 2.094 10 M HA 0.118 4.598 4.480 -0.000 0.000 0.348 10 M C -0.408 175.745 176.300 -0.245 0.000 1.267 10 M CA -0.650 54.632 55.300 -0.031 0.000 1.125 10 M CB 0.822 33.463 32.600 0.069 0.000 1.527 10 M HN 0.276 nan 8.290 nan 0.000 0.447 11 V N 4.374 124.032 119.914 -0.427 0.000 2.614 11 V HA 0.095 4.215 4.120 -0.000 0.000 0.291 11 V C 0.864 176.826 176.094 -0.221 0.000 1.049 11 V CA -0.626 61.403 62.300 -0.452 0.000 1.038 11 V CB 0.185 31.757 31.823 -0.418 0.000 0.980 11 V HN 0.761 nan 8.190 nan 0.000 0.481 12 N N 4.346 122.950 118.700 -0.160 0.000 2.454 12 N HA 0.172 4.912 4.740 -0.000 0.000 0.254 12 N C -2.479 172.932 175.510 -0.166 0.000 1.228 12 N CA -1.026 51.953 53.050 -0.118 0.000 0.900 12 N CB 0.263 38.704 38.487 -0.077 0.000 1.089 12 N HN 0.523 nan 8.380 nan 0.000 0.449 13 P HA -0.043 nan 4.420 nan 0.000 0.262 13 P C -0.900 176.239 177.300 -0.269 0.000 1.182 13 P CA 0.482 63.468 63.100 -0.190 0.000 0.761 13 P CB 0.636 32.247 31.700 -0.150 0.000 0.795 14 S N 3.147 118.636 115.700 -0.350 0.000 2.526 14 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 14 S C -1.790 172.446 174.600 -0.607 0.000 1.092 14 S CA -1.532 56.340 58.200 -0.547 0.000 0.980 14 S CB 1.083 63.932 63.200 -0.585 0.000 1.048 14 S HN 0.288 nan 8.310 nan 0.000 0.483 15 P HA 0.162 nan 4.420 nan 0.000 0.245 15 P C 0.756 177.792 177.300 -0.439 0.000 1.203 15 P CA 0.161 62.859 63.100 -0.670 0.000 0.792 15 P CB 0.000 31.221 31.700 -0.798 0.000 0.997 16 W N 1.183 122.336 121.300 -0.245 0.000 2.342 16 W HA -0.058 4.602 4.660 -0.000 0.000 0.297 16 W C -0.606 175.826 176.519 -0.144 0.000 1.213 16 W CA 0.124 57.340 57.345 -0.214 0.000 1.251 16 W CB -2.283 26.971 29.460 -0.342 0.000 1.136 16 W HN 0.132 nan 8.180 nan 0.000 0.526 17 P HA -0.205 nan 4.420 nan 0.000 0.216 17 P C 1.773 179.128 177.300 0.092 0.000 1.153 17 P CA 1.325 64.447 63.100 0.036 0.000 0.848 17 P CB -0.206 31.429 31.700 -0.108 0.000 0.787 18 L N -0.273 120.959 121.223 0.015 0.000 2.027 18 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 18 L C 2.202 179.119 176.870 0.078 0.000 1.074 18 L CA 2.555 57.412 54.840 0.027 0.000 0.745 18 L CB -1.835 40.209 42.059 -0.025 0.000 0.898 18 L HN 0.050 nan 8.230 nan 0.000 0.433 19 T N -3.751 110.881 114.554 0.130 0.000 2.915 19 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 19 T C 1.925 176.715 174.700 0.150 0.000 1.071 19 T CA 0.859 63.057 62.100 0.164 0.000 1.132 19 T CB -1.262 67.772 68.868 0.275 0.000 0.878 19 T HN 0.393 nan 8.240 nan 0.000 0.479 20 G N 1.154 110.069 108.800 0.191 0.000 2.402 20 G HA2 0.143 4.103 3.960 -0.000 0.000 0.216 20 G HA3 0.143 4.103 3.960 -0.000 0.000 0.216 20 G C 1.906 176.869 174.900 0.104 0.000 1.162 20 G CA 0.657 45.851 45.100 0.157 0.000 0.777 20 G HN 0.713 nan 8.290 nan 0.000 0.539 21 A N 0.586 123.471 122.820 0.108 0.000 1.898 21 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 21 A C 2.411 180.031 177.584 0.060 0.000 1.181 21 A CA 1.128 53.211 52.037 0.076 0.000 0.620 21 A CB -0.383 18.659 19.000 0.069 0.000 0.819 21 A HN 0.341 nan 8.150 nan 0.000 0.442 22 L N 0.457 121.716 121.223 0.060 0.000 2.141 22 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 22 L C 2.987 179.884 176.870 0.045 0.000 1.094 22 L CA 1.462 56.331 54.840 0.048 0.000 0.763 22 L CB -0.482 41.605 42.059 0.046 0.000 0.908 22 L HN 0.619 nan 8.230 nan 0.000 0.437 23 S N 0.159 115.889 115.700 0.050 0.000 2.402 23 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 23 S C 2.162 176.782 174.600 0.034 0.000 1.021 23 S CA 0.787 59.009 58.200 0.037 0.000 0.974 23 S CB -0.316 62.904 63.200 0.033 0.000 0.800 23 S HN 0.336 nan 8.310 nan 0.000 0.484 24 A N 1.878 124.723 122.820 0.041 0.000 1.902 24 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 24 A C 2.236 179.849 177.584 0.047 0.000 1.181 24 A CA 1.519 53.582 52.037 0.044 0.000 0.623 24 A CB -0.902 18.127 19.000 0.048 0.000 0.818 24 A HN 0.564 nan 8.150 nan 0.000 0.443 25 L N -0.115 121.135 121.223 0.046 0.000 2.046 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 25 L C 2.214 179.110 176.870 0.043 0.000 1.077 25 L CA 1.663 56.531 54.840 0.046 0.000 0.747 25 L CB -0.405 41.678 42.059 0.041 0.000 0.896 25 L HN 0.401 nan 8.230 nan 0.000 0.432 26 L N -1.520 119.724 121.223 0.035 0.000 2.093 26 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 26 L C 2.543 179.427 176.870 0.025 0.000 1.085 26 L CA 1.433 56.289 54.840 0.028 0.000 0.755 26 L CB -0.527 41.544 42.059 0.020 0.000 0.904 26 L HN 0.338 nan 8.230 nan 0.000 0.435 27 M N -0.432 119.183 119.600 0.025 0.000 2.156 27 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 27 M C 2.466 178.787 176.300 0.035 0.000 1.067 27 M CA 2.202 57.513 55.300 0.018 0.000 1.131 27 M CB -0.541 32.072 32.600 0.021 0.000 1.368 27 M HN 0.418 nan 8.290 nan 0.000 0.416 28 T N -2.548 112.041 114.554 0.058 0.000 2.812 28 T HA -0.013 4.337 4.350 -0.000 0.000 0.264 28 T C 1.917 176.673 174.700 0.094 0.000 1.042 28 T CA 1.529 63.680 62.100 0.084 0.000 1.140 28 T CB -0.488 68.436 68.868 0.094 0.000 0.870 28 T HN 0.187 nan 8.240 nan 0.000 0.445 29 S N 1.464 117.213 115.700 0.082 0.000 2.368 29 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 29 S C 2.413 177.074 174.600 0.101 0.000 1.030 29 S CA 1.111 59.367 58.200 0.093 0.000 0.999 29 S CB -1.078 62.161 63.200 0.065 0.000 0.844 29 S HN 0.769 nan 8.310 nan 0.000 0.459 30 G N 1.461 110.299 108.800 0.063 0.000 2.418 30 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 30 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 30 G C 1.347 176.280 174.900 0.055 0.000 1.158 30 G CA 0.521 45.649 45.100 0.048 0.000 0.771 30 G HN 0.423 nan 8.290 nan 0.000 0.545 31 L N 0.460 121.686 121.223 0.005 0.000 2.083 31 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 31 L C 3.213 180.011 176.870 -0.120 0.000 1.083 31 L CA 1.577 56.331 54.840 -0.143 0.000 0.752 31 L CB -0.603 41.364 42.059 -0.153 0.000 0.899 31 L HN 0.206 nan 8.230 nan 0.000 0.433 32 T N -0.801 113.838 114.554 0.141 0.000 2.746 32 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 32 T C 1.820 176.779 174.700 0.431 0.000 1.039 32 T CA 1.322 63.634 62.100 0.354 0.000 1.142 32 T CB -0.161 68.910 68.868 0.339 0.000 0.866 32 T HN 0.092 nan 8.240 nan 0.000 0.444 33 M N -0.087 119.739 119.600 0.376 0.000 2.117 33 M HA 0.022 4.502 4.480 -0.000 0.000 0.262 33 M C 1.767 178.313 176.300 0.410 0.000 1.065 33 M CA 1.162 56.741 55.300 0.465 0.000 1.114 33 M CB -0.611 32.154 32.600 0.275 0.000 1.361 33 M HN 0.459 nan 8.290 nan 0.000 0.408 34 W N -0.295 121.037 121.300 0.053 0.000 2.378 34 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 34 W C 1.721 178.275 176.519 0.059 0.000 1.197 34 W CA 1.381 58.719 57.345 -0.010 0.000 1.304 34 W CB -0.798 28.560 29.460 -0.170 0.000 1.148 34 W HN 0.184 nan 8.180 nan 0.000 0.494 35 F N -0.744 119.115 119.950 -0.151 0.000 2.234 35 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 35 F C 2.430 177.833 175.800 -0.663 0.000 1.087 35 F CA 1.753 59.439 58.000 -0.522 0.000 1.340 35 F CB -1.131 37.586 39.000 -0.471 0.000 1.031 35 F HN 0.097 nan 8.300 nan 0.000 0.500 36 H N -4.024 115.005 119.070 -0.068 0.000 3.205 36 H HA 0.193 4.749 4.556 -0.000 0.000 0.252 36 H C 0.491 175.388 175.328 -0.718 0.000 1.015 36 H CA 0.349 56.111 56.048 -0.476 0.000 1.192 36 H CB 0.303 29.589 29.762 -0.793 0.000 1.474 36 H HN 0.145 nan 8.280 nan 0.000 0.484 37 F N 0.657 120.721 119.950 0.190 0.000 2.805 37 F HA 0.207 4.734 4.527 -0.000 0.000 0.317 37 F C 0.617 176.489 175.800 0.120 0.000 1.146 37 F CA -0.849 57.233 58.000 0.136 0.000 1.265 37 F CB -0.080 38.997 39.000 0.128 0.000 0.992 37 F HN -0.157 nan 8.300 nan 0.000 0.511 38 N N 1.851 120.661 118.700 0.183 0.000 2.700 38 N HA -0.267 4.473 4.740 -0.000 0.000 0.265 38 N C -0.530 175.125 175.510 0.241 0.000 0.975 38 N CA 0.857 54.014 53.050 0.179 0.000 0.800 38 N CB -0.571 37.984 38.487 0.113 0.000 0.908 38 N HN 0.297 nan 8.380 nan 0.000 0.551 39 S N 0.469 116.354 115.700 0.307 0.000 2.543 39 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 39 S C 0.388 175.120 174.600 0.220 0.000 1.148 39 S CA -0.752 57.588 58.200 0.233 0.000 0.914 39 S CB 0.933 64.243 63.200 0.182 0.000 1.096 39 S HN 0.269 nan 8.310 nan 0.000 0.471 40 M N 2.974 122.629 119.600 0.091 0.000 2.356 40 M HA 0.116 4.596 4.480 -0.000 0.000 0.262 40 M C 1.351 177.615 176.300 -0.059 0.000 1.097 40 M CA -0.055 55.203 55.300 -0.071 0.000 0.991 40 M CB -0.027 32.427 32.600 -0.243 0.000 1.450 40 M HN 0.672 nan 8.290 nan 0.000 0.495 41 T N 1.602 116.156 114.554 -0.001 0.000 2.622 41 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 41 T C 1.786 176.479 174.700 -0.012 0.000 1.047 41 T CA 1.316 63.413 62.100 -0.005 0.000 1.159 41 T CB -0.180 68.697 68.868 0.015 0.000 0.863 41 T HN 0.366 nan 8.240 nan 0.000 0.422 42 L N 0.263 121.490 121.223 0.006 0.000 2.042 42 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 42 L C 2.493 179.354 176.870 -0.016 0.000 1.076 42 L CA 1.007 55.850 54.840 0.006 0.000 0.749 42 L CB -0.430 41.647 42.059 0.030 0.000 0.893 42 L HN 0.237 nan 8.230 nan 0.000 0.432 43 L N -0.674 120.525 121.223 -0.041 0.000 2.042 43 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 43 L C 2.487 179.300 176.870 -0.095 0.000 1.076 43 L CA 1.867 56.654 54.840 -0.088 0.000 0.749 43 L CB -0.510 41.440 42.059 -0.181 0.000 0.893 43 L HN 0.193 nan 8.230 nan 0.000 0.432 44 M N -0.874 118.667 119.600 -0.098 0.000 2.117 44 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 44 M C 2.414 178.683 176.300 -0.052 0.000 1.065 44 M CA 1.806 57.056 55.300 -0.083 0.000 1.114 44 M CB -1.044 31.513 32.600 -0.073 0.000 1.361 44 M HN 0.288 nan 8.290 nan 0.000 0.408 45 I N -0.483 120.066 120.570 -0.035 0.000 2.252 45 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 45 I C 2.584 178.693 176.117 -0.015 0.000 1.102 45 I CA 1.311 62.599 61.300 -0.019 0.000 1.385 45 I CB -0.977 37.018 38.000 -0.008 0.000 1.064 45 I HN 0.324 nan 8.210 nan 0.000 0.414 46 G N 1.154 109.945 108.800 -0.016 0.000 2.421 46 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 46 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 46 G C 1.716 176.607 174.900 -0.014 0.000 1.171 46 G CA 0.537 45.632 45.100 -0.008 0.000 0.775 46 G HN 0.259 nan 8.290 nan 0.000 0.543 47 L N 0.444 121.649 121.223 -0.031 0.000 2.083 47 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 47 L C 3.198 180.052 176.870 -0.027 0.000 1.083 47 L CA 1.533 56.353 54.840 -0.032 0.000 0.752 47 L CB -0.739 41.289 42.059 -0.052 0.000 0.899 47 L HN 0.190 nan 8.230 nan 0.000 0.433 48 T N -1.149 113.388 114.554 -0.028 0.000 2.701 48 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 48 T C 1.945 176.634 174.700 -0.018 0.000 1.040 48 T CA 2.011 64.095 62.100 -0.026 0.000 1.147 48 T CB -0.445 68.408 68.868 -0.026 0.000 0.865 48 T HN 0.557 nan 8.240 nan 0.000 0.426 49 T N 0.718 115.268 114.554 -0.007 0.000 2.867 49 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 49 T C 1.841 176.540 174.700 -0.002 0.000 1.057 49 T CA 1.539 63.643 62.100 0.006 0.000 1.136 49 T CB -0.571 68.313 68.868 0.026 0.000 0.874 49 T HN 0.367 nan 8.240 nan 0.000 0.466 50 N N 0.662 119.357 118.700 -0.009 0.000 2.142 50 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 50 N C 1.987 177.471 175.510 -0.043 0.000 1.023 50 N CA 1.269 54.305 53.050 -0.023 0.000 0.852 50 N CB -0.316 38.161 38.487 -0.016 0.000 0.998 50 N HN 0.169 nan 8.380 nan 0.000 0.424 51 M N 0.231 119.814 119.600 -0.027 0.000 2.117 51 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 51 M C 2.042 178.331 176.300 -0.018 0.000 1.065 51 M CA 1.094 56.385 55.300 -0.016 0.000 1.114 51 M CB -1.223 31.368 32.600 -0.015 0.000 1.361 51 M HN 0.260 nan 8.290 nan 0.000 0.408 52 L N -0.704 120.497 121.223 -0.036 0.000 2.046 52 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 52 L C 2.464 179.245 176.870 -0.148 0.000 1.077 52 L CA 1.358 56.167 54.840 -0.051 0.000 0.747 52 L CB -1.033 41.000 42.059 -0.044 0.000 0.896 52 L HN 0.305 nan 8.230 nan 0.000 0.432 53 T N -0.311 114.156 114.554 -0.145 0.000 2.652 53 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 53 T C 1.946 176.459 174.700 -0.311 0.000 1.039 53 T CA 1.548 63.525 62.100 -0.205 0.000 1.153 53 T CB -0.195 68.667 68.868 -0.009 0.000 0.863 53 T HN 0.215 nan 8.240 nan 0.000 0.428 54 M N -0.208 119.211 119.600 -0.302 0.000 2.080 54 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 54 M C 2.249 178.370 176.300 -0.299 0.000 1.068 54 M CA 1.827 56.804 55.300 -0.538 0.000 1.109 54 M CB -0.577 31.809 32.600 -0.357 0.000 1.342 54 M HN 0.296 nan 8.290 nan 0.000 0.405 55 Y N 1.415 121.604 120.300 -0.186 0.000 2.097 55 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 55 Y C 2.324 178.126 175.900 -0.163 0.000 1.152 55 Y CA 2.058 60.104 58.100 -0.090 0.000 1.136 55 Y CB -0.521 37.879 38.460 -0.099 0.000 0.975 55 Y HN 0.257 nan 8.280 nan 0.000 0.498 56 Q N -1.222 118.259 119.800 -0.533 0.000 2.119 56 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 56 Q C 2.109 177.720 176.000 -0.649 0.000 0.972 56 Q CA 1.378 56.711 55.803 -0.783 0.000 0.847 56 Q CB -0.596 27.359 28.738 -1.305 0.000 0.903 56 Q HN 0.660 nan 8.270 nan 0.000 0.433 57 W N 0.308 121.087 121.300 -0.869 0.000 2.354 57 W HA -0.199 4.461 4.660 -0.000 0.000 0.315 57 W C 1.291 177.655 176.519 -0.258 0.000 1.206 57 W CA 1.088 58.140 57.345 -0.490 0.000 1.290 57 W CB -0.523 28.592 29.460 -0.575 0.000 1.152 57 W HN 0.297 nan 8.180 nan 0.000 0.489 58 W N 0.834 122.172 121.300 0.064 0.000 2.402 58 W HA -0.075 4.585 4.660 -0.000 0.000 0.286 58 W C 2.507 178.981 176.519 -0.075 0.000 1.221 58 W CA 1.246 58.579 57.345 -0.019 0.000 1.257 58 W CB -1.301 28.073 29.460 -0.143 0.000 1.120 58 W HN 0.038 nan 8.180 nan 0.000 0.551 59 R N 0.960 121.435 120.500 -0.043 0.000 2.073 59 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 59 R C 1.519 177.826 176.300 0.011 0.000 1.134 59 R CA 2.166 58.182 56.100 -0.139 0.000 0.952 59 R CB -0.482 29.566 30.300 -0.421 0.000 0.850 59 R HN -0.068 nan 8.270 nan 0.000 0.433 60 D N 0.046 120.489 120.400 0.071 0.000 2.144 60 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 60 D C 1.941 178.341 176.300 0.167 0.000 0.984 60 D CA 0.989 55.078 54.000 0.148 0.000 0.834 60 D CB -0.080 40.848 40.800 0.213 0.000 0.955 60 D HN 0.102 nan 8.370 nan 0.000 0.465 61 V N 0.933 120.990 119.914 0.239 0.000 2.407 61 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 61 V C 2.417 178.555 176.094 0.074 0.000 1.055 61 V CA 1.017 63.480 62.300 0.272 0.000 1.049 61 V CB -0.284 31.800 31.823 0.435 0.000 0.662 61 V HN 0.195 nan 8.190 nan 0.000 0.455 62 I N -0.500 120.069 120.570 -0.001 0.000 2.252 62 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 62 I C 2.719 178.560 176.117 -0.460 0.000 1.102 62 I CA 1.455 62.617 61.300 -0.231 0.000 1.385 62 I CB -0.392 37.493 38.000 -0.191 0.000 1.064 62 I HN 0.195 nan 8.210 nan 0.000 0.414 63 R N 0.738 121.107 120.500 -0.218 0.000 2.081 63 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 63 R C 2.130 178.418 176.300 -0.020 0.000 1.131 63 R CA 1.532 57.600 56.100 -0.053 0.000 0.960 63 R CB -0.315 30.091 30.300 0.176 0.000 0.856 63 R HN 0.431 nan 8.270 nan 0.000 0.436 64 E N -0.057 120.154 120.200 0.019 0.000 2.204 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 64 E C 1.943 178.486 176.600 -0.095 0.000 0.989 64 E CA 1.522 57.980 56.400 0.097 0.000 0.824 64 E CB 0.166 30.001 29.700 0.224 0.000 0.756 64 E HN 0.380 nan 8.360 nan 0.000 0.477 65 S N -0.453 115.029 115.700 -0.364 0.000 2.431 65 S HA -0.004 4.466 4.470 -0.000 0.000 0.210 65 S C 2.173 176.519 174.600 -0.423 0.000 1.013 65 S CA 0.630 58.476 58.200 -0.590 0.000 0.920 65 S CB -0.428 62.172 63.200 -1.001 0.000 0.882 65 S HN 0.004 nan 8.310 nan 0.000 0.567 66 T N 1.888 116.123 114.554 -0.531 0.000 2.746 66 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 66 T C 1.352 175.894 174.700 -0.264 0.000 1.039 66 T CA 1.521 63.299 62.100 -0.536 0.000 1.142 66 T CB -0.547 67.757 68.868 -0.941 0.000 0.866 66 T HN 0.469 nan 8.240 nan 0.000 0.444 67 F N 0.692 120.527 119.950 -0.192 0.000 2.374 67 F HA 0.153 4.680 4.527 -0.000 0.000 0.291 67 F C 2.657 178.394 175.800 -0.105 0.000 1.084 67 F CA 0.054 57.974 58.000 -0.134 0.000 1.413 67 F CB 0.013 38.952 39.000 -0.102 0.000 1.099 67 F HN 0.063 nan 8.300 nan 0.000 0.534 68 Q N -0.037 119.797 119.800 0.057 0.000 2.352 68 Q HA 0.207 4.547 4.340 -0.000 0.000 0.212 68 Q C 1.296 177.150 176.000 -0.243 0.000 0.888 68 Q CA 0.479 56.255 55.803 -0.046 0.000 0.934 68 Q CB 1.062 29.840 28.738 0.066 0.000 1.093 68 Q HN 0.451 nan 8.270 nan 0.000 0.523 69 G N 1.242 109.925 108.800 -0.196 0.000 2.176 69 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 69 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 69 G C 0.311 175.075 174.900 -0.225 0.000 1.024 69 G CA 0.334 45.320 45.100 -0.191 0.000 0.755 69 G HN 0.449 nan 8.290 nan 0.000 0.507 70 H N -0.372 118.636 119.070 -0.104 0.000 2.547 70 H HA 0.039 4.595 4.556 -0.000 0.000 0.272 70 H C 0.836 176.222 175.328 0.097 0.000 0.989 70 H CA 0.717 56.686 56.048 -0.131 0.000 1.214 70 H CB 0.285 29.685 29.762 -0.604 0.000 1.389 70 H HN 0.718 nan 8.280 nan 0.000 0.577 71 H N 2.139 121.246 119.070 0.062 0.000 2.923 71 H HA 0.076 4.632 4.556 -0.000 0.000 0.251 71 H C 0.621 176.042 175.328 0.155 0.000 1.741 71 H CA -0.467 55.671 56.048 0.150 0.000 1.387 71 H CB 0.235 30.146 29.762 0.249 0.000 1.740 71 H HN 0.223 nan 8.280 nan 0.000 0.544 72 T N -0.381 114.272 114.554 0.164 0.000 2.726 72 T HA 0.030 4.380 4.350 -0.000 0.000 0.294 72 T C -1.490 173.213 174.700 0.006 0.000 1.013 72 T CA -1.772 60.366 62.100 0.063 0.000 0.996 72 T CB 1.116 69.985 68.868 0.001 0.000 1.016 72 T HN 0.140 nan 8.240 nan 0.000 0.529 73 P HA -0.032 nan 4.420 nan 0.000 0.218 73 P C 1.568 178.834 177.300 -0.056 0.000 1.148 73 P CA 1.434 64.491 63.100 -0.072 0.000 0.822 73 P CB -0.309 31.356 31.700 -0.059 0.000 0.784 74 A N -0.862 121.923 122.820 -0.058 0.000 1.930 74 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 74 A C 2.285 179.917 177.584 0.080 0.000 1.175 74 A CA 1.482 53.511 52.037 -0.014 0.000 0.627 74 A CB -1.539 17.328 19.000 -0.222 0.000 0.815 74 A HN 0.028 nan 8.150 nan 0.000 0.443 75 V N -0.151 119.786 119.914 0.038 0.000 2.427 75 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 75 V C 2.649 178.678 176.094 -0.107 0.000 1.051 75 V CA 2.161 64.485 62.300 0.040 0.000 1.048 75 V CB -0.691 31.143 31.823 0.018 0.000 0.666 75 V HN 0.725 nan 8.190 nan 0.000 0.456 76 Q N -0.385 119.336 119.800 -0.132 0.000 2.119 76 Q HA -0.206 4.134 4.340 -0.000 0.000 0.201 76 Q C 2.415 178.229 176.000 -0.309 0.000 0.972 76 Q CA 1.199 56.853 55.803 -0.248 0.000 0.847 76 Q CB -0.012 28.593 28.738 -0.221 0.000 0.903 76 Q HN 0.387 nan 8.270 nan 0.000 0.433 77 K N -0.314 119.994 120.400 -0.154 0.000 2.097 77 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 77 K C 1.889 178.453 176.600 -0.060 0.000 1.049 77 K CA 1.324 57.536 56.287 -0.126 0.000 0.933 77 K CB -0.449 32.053 32.500 0.004 0.000 0.717 77 K HN 0.359 nan 8.250 nan 0.000 0.442 78 G N 1.133 109.969 108.800 0.060 0.000 2.402 78 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 78 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 78 G C 1.687 176.626 174.900 0.064 0.000 1.162 78 G CA 0.400 45.597 45.100 0.163 0.000 0.777 78 G HN 0.219 nan 8.290 nan 0.000 0.539 79 L N -0.214 120.927 121.223 -0.137 0.000 2.131 79 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 79 L C 3.168 179.882 176.870 -0.259 0.000 1.092 79 L CA 0.871 55.578 54.840 -0.223 0.000 0.759 79 L CB -0.271 41.516 42.059 -0.453 0.000 0.903 79 L HN 0.163 nan 8.230 nan 0.000 0.435 80 R N -1.159 119.094 120.500 -0.411 0.000 2.073 80 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 80 R C 2.308 178.743 176.300 0.224 0.000 1.134 80 R CA 1.585 57.690 56.100 0.010 0.000 0.952 80 R CB -0.485 29.784 30.300 -0.051 0.000 0.850 80 R HN 0.231 nan 8.270 nan 0.000 0.433 81 Y N 0.195 120.584 120.300 0.148 0.000 2.181 81 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 81 Y C 2.601 178.606 175.900 0.174 0.000 1.146 81 Y CA 1.381 59.564 58.100 0.138 0.000 1.164 81 Y CB -0.972 37.535 38.460 0.078 0.000 0.982 81 Y HN 0.177 nan 8.280 nan 0.000 0.515 82 G N -0.530 108.467 108.800 0.329 0.000 2.446 82 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 82 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 82 G C 1.697 176.808 174.900 0.351 0.000 1.168 82 G CA 1.302 46.572 45.100 0.282 0.000 0.771 82 G HN 0.314 nan 8.290 nan 0.000 0.551 83 M N 0.361 120.230 119.600 0.448 0.000 2.175 83 M HA 0.199 4.679 4.480 -0.000 0.000 0.264 83 M C 2.328 178.943 176.300 0.523 0.000 1.063 83 M CA 1.052 56.682 55.300 0.550 0.000 1.119 83 M CB -0.334 32.692 32.600 0.710 0.000 1.377 83 M HN 0.240 nan 8.290 nan 0.000 0.415 84 I N -0.606 120.228 120.570 0.441 0.000 2.179 84 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 84 I C 2.057 178.289 176.117 0.191 0.000 1.088 84 I CA 1.236 62.676 61.300 0.234 0.000 1.357 84 I CB -0.489 37.582 38.000 0.119 0.000 1.051 84 I HN 0.292 nan 8.210 nan 0.000 0.409 85 L N -0.459 120.903 121.223 0.230 0.000 2.046 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 85 L C 2.571 179.551 176.870 0.182 0.000 1.077 85 L CA 1.308 56.254 54.840 0.177 0.000 0.747 85 L CB -0.704 41.463 42.059 0.179 0.000 0.896 85 L HN 0.202 nan 8.230 nan 0.000 0.432 86 F N 0.973 120.993 119.950 0.118 0.000 2.102 86 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 86 F C 2.294 178.126 175.800 0.053 0.000 1.105 86 F CA 1.467 59.528 58.000 0.101 0.000 1.239 86 F CB -0.244 38.837 39.000 0.135 0.000 0.991 86 F HN -0.118 nan 8.300 nan 0.000 0.474 87 I N 0.060 120.601 120.570 -0.050 0.000 2.286 87 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 87 I C 2.432 178.339 176.117 -0.349 0.000 1.115 87 I CA 1.434 62.526 61.300 -0.347 0.000 1.392 87 I CB -0.489 37.429 38.000 -0.136 0.000 1.065 87 I HN 0.182 nan 8.210 nan 0.000 0.418 88 I N 0.565 121.053 120.570 -0.137 0.000 2.208 88 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 88 I C 2.792 178.864 176.117 -0.075 0.000 1.097 88 I CA 1.859 63.112 61.300 -0.078 0.000 1.363 88 I CB -0.383 37.609 38.000 -0.014 0.000 1.051 88 I HN 0.340 nan 8.210 nan 0.000 0.413 89 S N 0.254 115.895 115.700 -0.098 0.000 2.399 89 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 89 S C 1.802 176.363 174.600 -0.065 0.000 1.022 89 S CA 0.937 59.098 58.200 -0.066 0.000 0.983 89 S CB -0.354 62.810 63.200 -0.059 0.000 0.803 89 S HN 0.423 nan 8.310 nan 0.000 0.480 90 E N 0.937 121.007 120.200 -0.216 0.000 2.106 90 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 90 E C 2.293 179.087 176.600 0.324 0.000 0.984 90 E CA 1.026 57.407 56.400 -0.031 0.000 0.806 90 E CB -0.442 29.042 29.700 -0.361 0.000 0.750 90 E HN 0.468 nan 8.360 nan 0.000 0.458 91 V N 1.864 121.874 119.914 0.160 0.000 2.343 91 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 91 V C 2.415 178.661 176.094 0.253 0.000 1.051 91 V CA 1.139 63.616 62.300 0.295 0.000 1.036 91 V CB -0.352 31.539 31.823 0.112 0.000 0.654 91 V HN 0.266 nan 8.190 nan 0.000 0.451 92 L N -1.188 120.132 121.223 0.161 0.000 2.131 92 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 92 L C 2.309 179.288 176.870 0.181 0.000 1.092 92 L CA 2.054 56.977 54.840 0.139 0.000 0.759 92 L CB -1.163 40.950 42.059 0.090 0.000 0.903 92 L HN 0.409 nan 8.230 nan 0.000 0.435 93 F N 0.289 120.265 119.950 0.043 0.000 2.102 93 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 93 F C 2.342 178.117 175.800 -0.040 0.000 1.105 93 F CA 1.392 59.351 58.000 -0.069 0.000 1.239 93 F CB -0.539 38.400 39.000 -0.102 0.000 0.991 93 F HN -0.080 nan 8.300 nan 0.000 0.474 94 F N 0.183 120.263 119.950 0.216 0.000 2.234 94 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 94 F C 2.528 178.528 175.800 0.333 0.000 1.087 94 F CA 1.795 59.967 58.000 0.286 0.000 1.340 94 F CB -1.110 38.104 39.000 0.358 0.000 1.031 94 F HN -0.145 nan 8.300 nan 0.000 0.500 95 T N -0.594 114.183 114.554 0.372 0.000 2.737 95 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 95 T C 2.304 177.165 174.700 0.268 0.000 1.040 95 T CA 1.426 63.702 62.100 0.294 0.000 1.142 95 T CB -0.927 68.030 68.868 0.148 0.000 0.861 95 T HN 0.473 nan 8.240 nan 0.000 0.456 96 G N 0.250 109.057 108.800 0.011 0.000 2.422 96 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G C 1.183 175.937 174.900 -0.243 0.000 1.146 96 G CA 0.381 45.368 45.100 -0.187 0.000 0.769 96 G HN 0.464 nan 8.290 nan 0.000 0.547 97 F N -0.155 119.759 119.950 -0.060 0.000 2.259 97 F HA 0.222 4.749 4.527 -0.000 0.000 0.298 97 F C 2.217 178.011 175.800 -0.011 0.000 1.088 97 F CA 0.234 58.170 58.000 -0.106 0.000 1.358 97 F CB -0.497 38.350 39.000 -0.255 0.000 1.040 97 F HN 0.059 nan 8.300 nan 0.000 0.505 98 F N -1.633 118.504 119.950 0.312 0.000 2.259 98 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 98 F C 2.262 178.324 175.800 0.437 0.000 1.088 98 F CA 0.897 59.101 58.000 0.341 0.000 1.358 98 F CB -0.705 38.474 39.000 0.298 0.000 1.040 98 F HN 0.045 nan 8.300 nan 0.000 0.505 99 W N 1.292 122.770 121.300 0.297 0.000 2.355 99 W HA -0.161 4.499 4.660 -0.000 0.000 0.309 99 W C 2.377 178.984 176.519 0.147 0.000 1.206 99 W CA 1.904 59.362 57.345 0.189 0.000 1.284 99 W CB -1.029 28.467 29.460 0.059 0.000 1.145 99 W HN -0.004 nan 8.180 nan 0.000 0.502 100 A N 0.051 123.064 122.820 0.322 0.000 1.908 100 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 100 A C 2.032 179.723 177.584 0.178 0.000 1.181 100 A CA 1.775 53.905 52.037 0.156 0.000 0.627 100 A CB -1.594 17.453 19.000 0.078 0.000 0.818 100 A HN 0.329 nan 8.150 nan 0.000 0.445 101 F N -0.618 119.354 119.950 0.038 0.000 2.075 101 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 101 F C 2.136 177.809 175.800 -0.212 0.000 1.113 101 F CA 1.770 59.680 58.000 -0.151 0.000 1.218 101 F CB -0.670 38.139 39.000 -0.318 0.000 0.984 101 F HN 0.319 nan 8.300 nan 0.000 0.472 102 Y N -1.048 119.157 120.300 -0.158 0.000 2.293 102 Y HA -0.234 4.316 4.550 -0.000 0.000 0.291 102 Y C 2.671 178.444 175.900 -0.211 0.000 1.137 102 Y CA 1.679 59.603 58.100 -0.293 0.000 1.202 102 Y CB -0.735 37.663 38.460 -0.103 0.000 0.990 102 Y HN 0.271 nan 8.280 nan 0.000 0.537 103 H N -0.611 118.493 119.070 0.056 0.000 2.321 103 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 103 H C 2.221 177.497 175.328 -0.087 0.000 1.087 103 H CA 2.116 58.198 56.048 0.057 0.000 1.319 103 H CB -0.043 29.810 29.762 0.151 0.000 1.379 103 H HN 0.101 nan 8.280 nan 0.000 0.501 104 S N -0.661 114.984 115.700 -0.092 0.000 2.371 104 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 104 S C 2.341 176.653 174.600 -0.479 0.000 1.029 104 S CA 1.046 59.140 58.200 -0.176 0.000 0.978 104 S CB -0.283 62.865 63.200 -0.086 0.000 0.833 104 S HN 0.698 nan 8.310 nan 0.000 0.466 105 S N 1.727 116.812 115.700 -1.025 0.000 2.436 105 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 105 S C 1.682 175.960 174.600 -0.537 0.000 1.014 105 S CA 0.437 57.765 58.200 -1.453 0.000 0.950 105 S CB -0.537 61.257 63.200 -2.344 0.000 0.784 105 S HN 0.388 nan 8.310 nan 0.000 0.504 106 L N 0.723 121.781 121.223 -0.275 0.000 2.418 106 L HA 0.313 4.653 4.340 -0.000 0.000 0.218 106 L C 1.238 178.056 176.870 -0.088 0.000 1.125 106 L CA 0.641 55.441 54.840 -0.066 0.000 0.835 106 L CB -0.164 41.881 42.059 -0.024 0.000 0.953 106 L HN 0.477 nan 8.230 nan 0.000 0.454 107 A N 0.080 122.816 122.820 -0.140 0.000 3.370 107 A HA 0.485 4.805 4.320 -0.000 0.000 0.295 107 A C -2.531 175.022 177.584 -0.051 0.000 1.030 107 A CA -0.946 51.031 52.037 -0.099 0.000 0.883 107 A CB -0.199 18.705 19.000 -0.160 0.000 1.191 107 A HN -0.118 nan 8.150 nan 0.000 0.507 108 P HA 0.189 nan 4.420 nan 0.000 0.263 108 P C 0.759 178.097 177.300 0.064 0.000 1.195 108 P CA 0.556 63.724 63.100 0.113 0.000 0.762 108 P CB 0.780 32.587 31.700 0.178 0.000 0.799 109 T N 1.274 115.871 114.554 0.071 0.000 2.828 109 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 109 T C -1.770 172.950 174.700 0.033 0.000 1.019 109 T CA -1.760 60.367 62.100 0.044 0.000 1.031 109 T CB 0.266 69.164 68.868 0.050 0.000 1.001 109 T HN 0.104 nan 8.240 nan 0.000 0.531 110 P HA -0.072 nan 4.420 nan 0.000 0.217 110 P C 1.137 178.440 177.300 0.005 0.000 1.148 110 P CA 1.026 64.131 63.100 0.009 0.000 0.828 110 P CB -0.016 31.688 31.700 0.006 0.000 0.783 111 E N -0.980 119.227 120.200 0.011 0.000 2.265 111 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 111 E C 1.589 178.185 176.600 -0.007 0.000 0.996 111 E CA 0.813 57.215 56.400 0.004 0.000 0.832 111 E CB -0.711 28.996 29.700 0.013 0.000 0.756 111 E HN 0.300 nan 8.360 nan 0.000 0.491 112 L N -1.601 119.621 121.223 -0.001 0.000 2.529 112 L HA 0.257 4.597 4.340 -0.000 0.000 0.223 112 L C 1.293 178.131 176.870 -0.053 0.000 1.113 112 L CA 0.409 55.231 54.840 -0.030 0.000 0.861 112 L CB 0.169 42.234 42.059 0.010 0.000 1.012 112 L HN 0.341 nan 8.230 nan 0.000 0.461 113 G N -0.637 108.144 108.800 -0.031 0.000 2.168 113 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.197 113 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.197 113 G C 0.855 175.743 174.900 -0.020 0.000 0.997 113 G CA -0.135 44.943 45.100 -0.036 0.000 0.658 113 G HN 0.528 nan 8.290 nan 0.000 0.513 114 G N -1.306 107.494 108.800 0.001 0.000 2.225 114 G HA2 0.039 3.999 3.960 -0.000 0.000 0.267 114 G HA3 0.039 3.999 3.960 -0.000 0.000 0.267 114 G C 1.045 175.958 174.900 0.022 0.000 1.024 114 G CA 1.422 46.531 45.100 0.015 0.000 0.784 114 G HN 2.436 nan 8.290 nan 0.000 0.507 115 C N -3.166 116.150 119.300 0.025 0.000 3.171 115 C HA 0.911 5.371 4.460 -0.000 0.000 0.308 115 C C -0.406 174.635 174.990 0.086 0.000 1.334 115 C CA -1.728 57.309 59.018 0.031 0.000 1.473 115 C CB 2.079 29.801 27.740 -0.030 0.000 1.866 115 C HN 0.827 nan 8.230 nan 0.000 0.465 116 W N 2.796 124.023 121.300 -0.122 0.000 2.957 116 W HA 0.555 5.215 4.660 -0.000 0.000 0.336 116 W C -2.549 173.864 176.519 -0.178 0.000 1.087 116 W CA -1.506 55.755 57.345 -0.141 0.000 1.235 116 W CB 1.955 31.320 29.460 -0.157 0.000 1.399 116 W HN 0.831 nan 8.180 nan 0.000 0.480 117 P HA 0.245 nan 4.420 nan 0.000 0.272 117 P C -2.575 174.263 177.300 -0.769 0.000 1.230 117 P CA -0.938 61.471 63.100 -1.152 0.000 0.788 117 P CB 0.122 31.239 31.700 -0.970 0.000 0.949 118 P HA 0.022 nan 4.420 nan 0.000 0.269 118 P C -0.067 176.976 177.300 -0.428 0.000 1.217 118 P CA 0.356 63.163 63.100 -0.489 0.000 0.783 118 P CB -0.031 31.392 31.700 -0.462 0.000 0.898 119 T N 1.787 116.174 114.554 -0.278 0.000 2.928 119 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 119 T C 1.394 175.924 174.700 -0.283 0.000 1.035 119 T CA 1.558 63.514 62.100 -0.240 0.000 1.145 119 T CB -0.430 68.350 68.868 -0.147 0.000 0.963 119 T HN 0.821 nan 8.240 nan 0.000 0.545 120 G N 2.779 111.382 108.800 -0.330 0.000 2.176 120 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 120 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 120 G C 0.115 174.661 174.900 -0.589 0.000 0.979 120 G CA -0.518 44.376 45.100 -0.344 0.000 0.641 120 G HN 0.623 nan 8.290 nan 0.000 0.530 121 I N 2.089 122.198 120.570 -0.768 0.000 2.354 121 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 121 I C -0.313 175.188 176.117 -1.027 0.000 0.989 121 I CA -0.703 60.064 61.300 -0.889 0.000 1.188 121 I CB 1.228 38.543 38.000 -1.142 0.000 1.342 121 I HN 0.085 nan 8.210 nan 0.000 0.457 122 H N 6.086 124.958 119.070 -0.331 0.000 2.697 122 H HA 0.359 4.915 4.556 -0.000 0.000 0.270 122 H C -2.286 172.945 175.328 -0.162 0.000 1.188 122 H CA -1.879 54.045 56.048 -0.207 0.000 1.322 122 H CB 0.801 30.510 29.762 -0.088 0.000 1.405 122 H HN 0.238 nan 8.280 nan 0.000 0.502 123 P HA -0.009 nan 4.420 nan 0.000 0.268 123 P C 0.569 177.949 177.300 0.133 0.000 1.208 123 P CA -0.217 62.825 63.100 -0.096 0.000 0.777 123 P CB 1.041 32.690 31.700 -0.086 0.000 0.875 124 L N 1.787 123.163 121.223 0.255 0.000 2.473 124 L HA 0.125 4.465 4.340 -0.000 0.000 0.268 124 L C 1.151 178.164 176.870 0.238 0.000 1.215 124 L CA -0.207 54.801 54.840 0.279 0.000 0.823 124 L CB -0.030 42.267 42.059 0.395 0.000 1.099 124 L HN 0.418 nan 8.230 nan 0.000 0.483 125 N N 2.951 121.769 118.700 0.196 0.000 2.411 125 N HA 0.107 4.847 4.740 -0.000 0.000 0.259 125 N C -1.647 173.977 175.510 0.190 0.000 1.103 125 N CA -1.798 51.347 53.050 0.157 0.000 0.954 125 N CB 1.259 39.812 38.487 0.110 0.000 1.085 125 N HN 0.306 nan 8.380 nan 0.000 0.485 126 P HA -0.109 nan 4.420 nan 0.000 0.225 126 P C 0.994 178.391 177.300 0.163 0.000 1.148 126 P CA 0.524 63.729 63.100 0.175 0.000 0.779 126 P CB 0.509 32.211 31.700 0.004 0.000 0.780 127 L N -0.635 120.636 121.223 0.081 0.000 2.591 127 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 127 L C 1.761 178.662 176.870 0.051 0.000 1.133 127 L CA 0.847 55.712 54.840 0.041 0.000 0.880 127 L CB -1.115 40.949 42.059 0.008 0.000 1.033 127 L HN 0.066 nan 8.230 nan 0.000 0.450 128 E N -0.877 119.372 120.200 0.082 0.000 3.536 128 E HA 0.069 4.419 4.350 -0.000 0.000 0.381 128 E C 1.738 178.368 176.600 0.051 0.000 0.471 128 E CA -0.068 56.371 56.400 0.064 0.000 2.090 128 E CB 0.212 29.958 29.700 0.077 0.000 2.208 128 E HN -0.139 nan 8.360 nan 0.000 0.475 129 V N 1.956 121.905 119.914 0.057 0.000 2.407 129 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 129 V C -1.152 174.939 176.094 -0.005 0.000 1.055 129 V CA 1.901 64.203 62.300 0.003 0.000 1.049 129 V CB -1.386 30.439 31.823 0.003 0.000 0.662 129 V HN 0.317 nan 8.190 nan 0.000 0.455 130 P HA -0.143 nan 4.420 nan 0.000 0.218 130 P C 1.868 179.219 177.300 0.085 0.000 1.148 130 P CA 1.112 64.289 63.100 0.129 0.000 0.822 130 P CB -0.008 31.785 31.700 0.154 0.000 0.784 131 L N -0.959 120.286 121.223 0.035 0.000 2.072 131 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 131 L C 2.046 178.833 176.870 -0.138 0.000 1.079 131 L CA 1.540 56.297 54.840 -0.140 0.000 0.752 131 L CB -1.471 40.558 42.059 -0.050 0.000 0.906 131 L HN -0.132 nan 8.230 nan 0.000 0.436 132 L N 0.091 121.256 121.223 -0.096 0.000 2.012 132 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 132 L C 2.236 178.998 176.870 -0.181 0.000 1.073 132 L CA 1.799 56.567 54.840 -0.121 0.000 0.748 132 L CB -1.187 40.793 42.059 -0.131 0.000 0.891 132 L HN 0.348 nan 8.230 nan 0.000 0.431 133 N N -0.737 117.820 118.700 -0.238 0.000 2.149 133 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 133 N C 1.703 177.079 175.510 -0.223 0.000 1.019 133 N CA 1.930 54.778 53.050 -0.336 0.000 0.857 133 N CB -0.529 37.590 38.487 -0.613 0.000 0.997 133 N HN 0.472 nan 8.380 nan 0.000 0.426 134 T N 0.321 114.825 114.554 -0.083 0.000 2.746 134 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 134 T C 2.188 176.853 174.700 -0.059 0.000 1.039 134 T CA 1.666 63.769 62.100 0.006 0.000 1.142 134 T CB -0.344 68.382 68.868 -0.236 0.000 0.866 134 T HN 0.472 nan 8.240 nan 0.000 0.444 135 S N 1.171 116.825 115.700 -0.078 0.000 2.402 135 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 135 S C 2.162 176.765 174.600 0.005 0.000 1.021 135 S CA 0.737 58.918 58.200 -0.032 0.000 0.974 135 S CB -0.840 62.345 63.200 -0.025 0.000 0.800 135 S HN 0.284 nan 8.310 nan 0.000 0.484 136 V N 2.122 122.030 119.914 -0.010 0.000 2.295 136 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 136 V C 2.611 178.739 176.094 0.057 0.000 1.049 136 V CA 1.781 64.111 62.300 0.050 0.000 1.024 136 V CB -0.755 31.075 31.823 0.011 0.000 0.648 136 V HN 0.480 nan 8.190 nan 0.000 0.447 137 L N -0.937 120.263 121.223 -0.038 0.000 2.056 137 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 137 L C 2.419 179.290 176.870 0.003 0.000 1.078 137 L CA 1.390 56.171 54.840 -0.099 0.000 0.749 137 L CB -0.478 41.375 42.059 -0.344 0.000 0.901 137 L HN 0.312 nan 8.230 nan 0.000 0.433 138 L N -0.262 120.972 121.223 0.018 0.000 2.046 138 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 138 L C 2.873 179.803 176.870 0.101 0.000 1.077 138 L CA 1.221 56.095 54.840 0.057 0.000 0.747 138 L CB -0.660 41.420 42.059 0.035 0.000 0.896 138 L HN 0.249 nan 8.230 nan 0.000 0.432 139 A N 0.063 122.942 122.820 0.098 0.000 1.902 139 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 139 A C 2.498 180.187 177.584 0.175 0.000 1.181 139 A CA 1.941 54.053 52.037 0.124 0.000 0.623 139 A CB -0.683 18.384 19.000 0.113 0.000 0.818 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 S N -0.521 115.306 115.700 0.211 0.000 2.447 140 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 140 S C 1.905 176.712 174.600 0.345 0.000 1.006 140 S CA 1.208 59.581 58.200 0.288 0.000 0.957 140 S CB -0.842 62.628 63.200 0.450 0.000 0.773 140 S HN 0.641 nan 8.310 nan 0.000 0.507 141 G N 1.263 110.255 108.800 0.319 0.000 2.403 141 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 141 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 141 G C 1.371 176.483 174.900 0.354 0.000 1.154 141 G CA 0.861 46.188 45.100 0.379 0.000 0.784 141 G HN 0.482 nan 8.290 nan 0.000 0.538 142 V N 1.880 121.951 119.914 0.261 0.000 2.323 142 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 142 V C 3.238 179.511 176.094 0.298 0.000 1.041 142 V CA 2.241 64.685 62.300 0.239 0.000 1.025 142 V CB -0.423 31.500 31.823 0.167 0.000 0.656 142 V HN 0.578 nan 8.190 nan 0.000 0.451 143 S N -0.002 115.873 115.700 0.291 0.000 2.402 143 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 143 S C 2.029 176.786 174.600 0.261 0.000 1.021 143 S CA 1.564 59.974 58.200 0.350 0.000 0.974 143 S CB -0.615 62.751 63.200 0.277 0.000 0.800 143 S HN 0.536 nan 8.310 nan 0.000 0.484 144 I N 1.622 122.314 120.570 0.203 0.000 2.546 144 I HA -0.127 4.043 4.170 -0.000 0.000 0.255 144 I C 1.938 178.240 176.117 0.308 0.000 1.163 144 I CA 1.168 62.560 61.300 0.153 0.000 1.457 144 I CB -0.316 37.670 38.000 -0.022 0.000 1.092 144 I HN 0.314 nan 8.210 nan 0.000 0.434 145 T N 0.034 114.818 114.554 0.382 0.000 2.857 145 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 145 T C 1.305 176.339 174.700 0.557 0.000 1.048 145 T CA 1.275 63.667 62.100 0.487 0.000 1.139 145 T CB -0.406 68.723 68.868 0.436 0.000 0.874 145 T HN 0.611 nan 8.240 nan 0.000 0.455 146 W N 2.742 124.190 121.300 0.246 0.000 2.358 146 W HA 0.039 4.699 4.660 -0.000 0.000 0.303 146 W C 2.456 179.073 176.519 0.163 0.000 1.208 146 W CA 0.594 58.040 57.345 0.169 0.000 1.274 146 W CB -1.061 28.453 29.460 0.091 0.000 1.138 146 W HN 0.244 nan 8.180 nan 0.000 0.515 147 A N -0.416 122.403 122.820 -0.001 0.000 1.902 147 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 147 A C 2.196 179.674 177.584 -0.176 0.000 1.181 147 A CA 1.959 53.866 52.037 -0.216 0.000 0.623 147 A CB -1.563 17.389 19.000 -0.081 0.000 0.818 147 A HN 0.650 nan 8.150 nan 0.000 0.443 148 H N -1.633 117.421 119.070 -0.026 0.000 2.321 148 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 148 H C 2.063 177.261 175.328 -0.217 0.000 1.087 148 H CA 1.667 57.627 56.048 -0.147 0.000 1.319 148 H CB -0.158 29.706 29.762 0.171 0.000 1.379 148 H HN 0.645 nan 8.280 nan 0.000 0.501 149 H N -0.313 118.724 119.070 -0.056 0.000 2.387 149 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 149 H C 2.554 177.840 175.328 -0.069 0.000 1.090 149 H CA 1.274 57.273 56.048 -0.083 0.000 1.332 149 H CB 0.151 29.953 29.762 0.068 0.000 1.386 149 H HN 0.332 nan 8.280 nan 0.000 0.516 150 S N 0.750 116.487 115.700 0.061 0.000 2.368 150 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 150 S C 2.246 176.774 174.600 -0.120 0.000 1.030 150 S CA 0.724 58.932 58.200 0.013 0.000 0.999 150 S CB -0.296 62.878 63.200 -0.043 0.000 0.844 150 S HN 0.154 nan 8.310 nan 0.000 0.459 151 L N 1.731 122.779 121.223 -0.291 0.000 2.046 151 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 151 L C 2.124 178.842 176.870 -0.254 0.000 1.077 151 L CA 1.763 56.380 54.840 -0.372 0.000 0.747 151 L CB -0.604 41.015 42.059 -0.732 0.000 0.896 151 L HN 0.302 nan 8.230 nan 0.000 0.432 152 M N -1.100 118.334 119.600 -0.276 0.000 2.213 152 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 152 M C 1.560 177.835 176.300 -0.043 0.000 1.062 152 M CA 1.503 56.722 55.300 -0.134 0.000 1.105 152 M CB -0.344 32.121 32.600 -0.225 0.000 1.385 152 M HN 0.287 nan 8.290 nan 0.000 0.417 153 E N -0.084 120.097 120.200 -0.031 0.000 2.476 153 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 153 E C 0.938 177.549 176.600 0.019 0.000 1.064 153 E CA 0.184 56.596 56.400 0.019 0.000 0.866 153 E CB 0.056 29.790 29.700 0.057 0.000 0.952 153 E HN 0.658 nan 8.360 nan 0.000 0.492 154 G N 2.638 111.436 108.800 -0.003 0.000 2.176 154 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 154 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 154 G C -0.232 174.667 174.900 -0.001 0.000 1.024 154 G CA 0.347 45.450 45.100 0.006 0.000 0.755 154 G HN 0.290 nan 8.290 nan 0.000 0.507 155 D N -0.162 120.231 120.400 -0.011 0.000 2.456 155 D HA 0.322 4.962 4.640 -0.000 0.000 0.219 155 D C 1.518 177.768 176.300 -0.083 0.000 1.126 155 D CA -0.645 53.350 54.000 -0.008 0.000 0.890 155 D CB 0.402 41.257 40.800 0.091 0.000 1.025 155 D HN 0.386 nan 8.370 nan 0.000 0.511 156 R N 3.852 124.287 120.500 -0.108 0.000 2.070 156 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 156 R C 1.833 177.999 176.300 -0.224 0.000 1.137 156 R CA 1.337 57.331 56.100 -0.178 0.000 0.945 156 R CB 0.099 30.300 30.300 -0.164 0.000 0.845 156 R HN 0.265 nan 8.270 nan 0.000 0.430 157 K N -0.499 119.763 120.400 -0.231 0.000 2.009 157 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 157 K C 1.909 178.364 176.600 -0.241 0.000 1.049 157 K CA 2.207 58.331 56.287 -0.273 0.000 0.929 157 K CB -0.200 32.090 32.500 -0.350 0.000 0.714 157 K HN 0.479 nan 8.250 nan 0.000 0.440 158 H N -0.687 118.343 119.070 -0.066 0.000 2.462 158 H HA -0.055 4.501 4.556 -0.000 0.000 0.292 158 H C 2.017 177.115 175.328 -0.384 0.000 1.049 158 H CA 0.977 56.973 56.048 -0.086 0.000 1.334 158 H CB 0.151 30.021 29.762 0.181 0.000 1.404 158 H HN 0.192 nan 8.280 nan 0.000 0.544 159 M N 0.782 120.247 119.600 -0.225 0.000 2.067 159 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 159 M C 1.901 178.012 176.300 -0.315 0.000 1.069 159 M CA 1.557 56.651 55.300 -0.344 0.000 1.117 159 M CB -0.454 31.950 32.600 -0.326 0.000 1.334 159 M HN 0.335 nan 8.290 nan 0.000 0.407 160 L N -0.380 120.689 121.223 -0.258 0.000 2.083 160 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 160 L C 2.613 179.496 176.870 0.021 0.000 1.083 160 L CA 1.396 56.137 54.840 -0.164 0.000 0.752 160 L CB -0.679 41.211 42.059 -0.281 0.000 0.899 160 L HN 0.437 nan 8.230 nan 0.000 0.433 161 Q N -0.411 119.329 119.800 -0.100 0.000 2.020 161 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 161 Q C 2.374 178.259 176.000 -0.192 0.000 0.982 161 Q CA 1.822 57.591 55.803 -0.057 0.000 0.838 161 Q CB -0.141 28.604 28.738 0.012 0.000 0.899 161 Q HN 0.547 nan 8.270 nan 0.000 0.423 162 A N 0.436 122.830 122.820 -0.709 0.000 1.902 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 162 A C 1.940 179.369 177.584 -0.258 0.000 1.181 162 A CA 1.230 52.778 52.037 -0.816 0.000 0.623 162 A CB -0.684 17.462 19.000 -1.422 0.000 0.818 162 A HN 0.438 nan 8.150 nan 0.000 0.443 163 L N -1.612 119.518 121.223 -0.156 0.000 2.093 163 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 163 L C 2.125 178.983 176.870 -0.021 0.000 1.085 163 L CA 1.950 56.781 54.840 -0.015 0.000 0.755 163 L CB -0.873 41.259 42.059 0.122 0.000 0.904 163 L HN 0.441 nan 8.230 nan 0.000 0.435 164 F N -0.148 119.744 119.950 -0.097 0.000 2.134 164 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 164 F C 2.223 177.911 175.800 -0.186 0.000 1.097 164 F CA 1.687 59.536 58.000 -0.251 0.000 1.264 164 F CB -0.213 38.679 39.000 -0.179 0.000 1.001 164 F HN 0.056 nan 8.300 nan 0.000 0.479 165 I N -0.403 120.151 120.570 -0.026 0.000 2.286 165 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 165 I C 2.196 178.232 176.117 -0.134 0.000 1.115 165 I CA 1.719 62.988 61.300 -0.052 0.000 1.392 165 I CB -0.792 37.287 38.000 0.131 0.000 1.065 165 I HN 0.143 nan 8.210 nan 0.000 0.418 166 T N 1.105 115.572 114.554 -0.146 0.000 2.746 166 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 166 T C 1.901 176.404 174.700 -0.328 0.000 1.039 166 T CA 1.387 63.369 62.100 -0.197 0.000 1.142 166 T CB -0.241 68.455 68.868 -0.286 0.000 0.866 166 T HN 0.248 nan 8.240 nan 0.000 0.444 167 I N 1.129 121.448 120.570 -0.419 0.000 2.252 167 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 167 I C 2.707 178.605 176.117 -0.365 0.000 1.102 167 I CA 1.095 62.126 61.300 -0.448 0.000 1.385 167 I CB -0.680 37.020 38.000 -0.500 0.000 1.064 167 I HN 0.234 nan 8.210 nan 0.000 0.414 168 T N 1.417 115.685 114.554 -0.475 0.000 2.759 168 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 168 T C 1.943 176.577 174.700 -0.109 0.000 1.042 168 T CA 1.275 63.154 62.100 -0.369 0.000 1.140 168 T CB -0.314 68.270 68.868 -0.472 0.000 0.864 168 T HN 0.241 nan 8.240 nan 0.000 0.455 169 L N 0.601 121.799 121.223 -0.041 0.000 2.056 169 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 169 L C 3.030 180.030 176.870 0.216 0.000 1.078 169 L CA 1.292 56.216 54.840 0.139 0.000 0.749 169 L CB -0.940 41.207 42.059 0.148 0.000 0.901 169 L HN 0.350 nan 8.230 nan 0.000 0.433 170 G N -0.512 108.393 108.800 0.176 0.000 2.418 170 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 170 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 170 G C 1.586 176.629 174.900 0.238 0.000 1.158 170 G CA 0.877 46.170 45.100 0.322 0.000 0.771 170 G HN 0.190 nan 8.290 nan 0.000 0.545 171 V N -0.183 119.798 119.914 0.112 0.000 2.358 171 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 171 V C 2.292 178.484 176.094 0.164 0.000 1.047 171 V CA 1.490 63.847 62.300 0.094 0.000 1.035 171 V CB -0.655 31.166 31.823 -0.003 0.000 0.658 171 V HN 0.442 nan 8.190 nan 0.000 0.452 172 Y N 0.496 120.804 120.300 0.014 0.000 2.128 172 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 172 Y C 2.311 178.208 175.900 -0.005 0.000 1.154 172 Y CA 1.528 59.626 58.100 -0.003 0.000 1.149 172 Y CB -0.857 37.600 38.460 -0.005 0.000 0.976 172 Y HN 0.324 nan 8.280 nan 0.000 0.505 173 F N 0.382 120.282 119.950 -0.084 0.000 2.095 173 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 173 F C 2.233 177.919 175.800 -0.190 0.000 1.104 173 F CA 2.499 60.350 58.000 -0.248 0.000 1.232 173 F CB -0.650 38.214 39.000 -0.227 0.000 0.987 173 F HN -0.039 nan 8.300 nan 0.000 0.475 174 T N 1.654 116.301 114.554 0.155 0.000 2.746 174 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 174 T C 2.103 176.753 174.700 -0.083 0.000 1.039 174 T CA 1.742 63.884 62.100 0.069 0.000 1.142 174 T CB -0.499 68.451 68.868 0.138 0.000 0.866 174 T HN 0.253 nan 8.240 nan 0.000 0.444 175 L N 0.294 121.492 121.223 -0.041 0.000 2.056 175 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 175 L C 2.490 179.292 176.870 -0.113 0.000 1.078 175 L CA 1.061 55.879 54.840 -0.036 0.000 0.749 175 L CB -0.595 41.494 42.059 0.050 0.000 0.901 175 L HN 0.250 nan 8.230 nan 0.000 0.433 176 L N -0.699 120.384 121.223 -0.234 0.000 2.046 176 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 176 L C 2.674 179.363 176.870 -0.301 0.000 1.077 176 L CA 1.055 55.712 54.840 -0.305 0.000 0.747 176 L CB -0.378 41.367 42.059 -0.523 0.000 0.896 176 L HN 0.277 nan 8.230 nan 0.000 0.432 177 Q N -0.044 119.477 119.800 -0.465 0.000 2.079 177 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 177 Q C 2.217 178.035 176.000 -0.304 0.000 0.974 177 Q CA 1.845 57.388 55.803 -0.432 0.000 0.840 177 Q CB -0.209 28.161 28.738 -0.612 0.000 0.898 177 Q HN 0.444 nan 8.270 nan 0.000 0.430 178 A N -0.379 122.305 122.820 -0.228 0.000 1.902 178 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 178 A C 2.249 179.870 177.584 0.062 0.000 1.181 178 A CA 2.060 54.040 52.037 -0.095 0.000 0.623 178 A CB -1.170 17.801 19.000 -0.049 0.000 0.818 178 A HN 0.499 nan 8.150 nan 0.000 0.443 179 S N -0.610 115.111 115.700 0.036 0.000 2.368 179 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 179 S C 1.834 176.544 174.600 0.184 0.000 1.030 179 S CA 1.527 59.792 58.200 0.109 0.000 0.999 179 S CB -0.415 62.818 63.200 0.055 0.000 0.844 179 S HN 0.520 nan 8.310 nan 0.000 0.459 180 E N 0.115 120.410 120.200 0.158 0.000 2.110 180 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 180 E C 1.848 178.688 176.600 0.400 0.000 0.988 180 E CA 1.072 57.623 56.400 0.251 0.000 0.804 180 E CB -0.461 29.409 29.700 0.282 0.000 0.745 180 E HN 0.653 nan 8.360 nan 0.000 0.458 181 Y N -0.145 120.302 120.300 0.244 0.000 2.145 181 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 181 Y C 2.299 178.285 175.900 0.145 0.000 1.145 181 Y CA 0.759 59.035 58.100 0.292 0.000 1.148 181 Y CB -1.162 37.466 38.460 0.280 0.000 0.981 181 Y HN 0.183 nan 8.280 nan 0.000 0.507 182 Y N 0.977 121.402 120.300 0.209 0.000 2.181 182 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 182 Y C 2.130 178.053 175.900 0.037 0.000 1.146 182 Y CA 1.681 59.831 58.100 0.084 0.000 1.164 182 Y CB 0.098 38.599 38.460 0.068 0.000 0.982 182 Y HN 0.013 nan 8.280 nan 0.000 0.515 183 E N 0.741 120.979 120.200 0.064 0.000 2.285 183 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 183 E C 0.832 177.364 176.600 -0.114 0.000 0.997 183 E CA 0.653 57.033 56.400 -0.034 0.000 0.845 183 E CB -0.538 29.206 29.700 0.073 0.000 0.782 183 E HN 0.391 nan 8.360 nan 0.000 0.491 184 A N 3.579 126.314 122.820 -0.142 0.000 2.548 184 A HA 0.058 4.378 4.320 -0.000 0.000 0.247 184 A C -1.043 176.295 177.584 -0.409 0.000 1.067 184 A CA -0.687 51.118 52.037 -0.387 0.000 0.757 184 A CB 0.098 18.693 19.000 -0.674 0.000 0.996 184 A HN -0.033 nan 8.150 nan 0.000 0.504 185 P HA 0.007 nan 4.420 nan 0.000 0.229 185 P C 0.036 177.293 177.300 -0.071 0.000 1.160 185 P CA 0.720 63.749 63.100 -0.118 0.000 0.777 185 P CB -0.159 31.561 31.700 0.034 0.000 0.814 186 F N 0.174 120.118 119.950 -0.010 0.000 2.483 186 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 186 F C 0.473 176.351 175.800 0.131 0.000 1.064 186 F CA -1.035 56.977 58.000 0.021 0.000 0.986 186 F CB 0.383 39.373 39.000 -0.017 0.000 1.218 186 F HN -0.261 nan 8.300 nan 0.000 0.484 187 T N -1.036 113.671 114.554 0.255 0.000 2.883 187 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 187 T C 0.600 175.448 174.700 0.247 0.000 1.041 187 T CA -0.672 61.459 62.100 0.051 0.000 1.007 187 T CB 1.462 70.276 68.868 -0.089 0.000 1.220 187 T HN 0.924 nan 8.240 nan 0.000 0.552 188 I N 1.029 121.569 120.570 -0.049 0.000 2.614 188 I HA -0.099 4.071 4.170 -0.000 0.000 0.258 188 I C 2.086 178.287 176.117 0.139 0.000 1.189 188 I CA 1.524 62.921 61.300 0.161 0.000 1.462 188 I CB -0.068 37.920 38.000 -0.020 0.000 1.092 188 I HN 0.821 nan 8.210 nan 0.000 0.442 189 S N -1.288 114.451 115.700 0.065 0.000 2.593 189 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 189 S C 0.493 175.137 174.600 0.073 0.000 0.966 189 S CA -0.274 57.955 58.200 0.050 0.000 0.914 189 S CB -0.326 62.875 63.200 0.002 0.000 0.776 189 S HN 0.284 nan 8.310 nan 0.000 0.523 190 D N 3.026 123.504 120.400 0.130 0.000 2.713 190 D HA 0.463 5.103 4.640 -0.000 0.000 0.229 190 D C 1.273 177.637 176.300 0.106 0.000 1.136 190 D CA 0.746 54.812 54.000 0.110 0.000 1.010 190 D CB -0.033 40.853 40.800 0.144 0.000 1.084 190 D HN 0.529 nan 8.370 nan 0.000 0.495 191 G N -0.033 108.817 108.800 0.083 0.000 2.641 191 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 191 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 191 G C 1.075 176.063 174.900 0.146 0.000 1.315 191 G CA -0.177 44.976 45.100 0.089 0.000 0.907 191 G HN 0.361 nan 8.290 nan 0.000 0.572 192 V N 0.032 120.050 119.914 0.174 0.000 2.759 192 V HA -0.021 4.099 4.120 -0.000 0.000 0.256 192 V C 2.157 178.451 176.094 0.333 0.000 1.080 192 V CA 2.871 65.318 62.300 0.244 0.000 1.101 192 V CB -0.821 31.163 31.823 0.269 0.000 0.698 192 V HN 0.701 nan 8.190 nan 0.000 0.477 193 Y N 1.199 121.583 120.300 0.140 0.000 2.133 193 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 193 Y C 2.309 178.252 175.900 0.071 0.000 1.134 193 Y CA 2.131 60.259 58.100 0.046 0.000 1.133 193 Y CB -0.753 37.437 38.460 -0.450 0.000 0.987 193 Y HN 0.237 nan 8.280 nan 0.000 0.502 194 G N -1.083 107.875 108.800 0.262 0.000 2.408 194 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 194 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 194 G C 1.764 176.882 174.900 0.365 0.000 1.150 194 G CA 0.979 46.309 45.100 0.383 0.000 0.776 194 G HN 0.446 nan 8.290 nan 0.000 0.542 195 S N 0.657 116.512 115.700 0.258 0.000 2.343 195 S HA -0.180 4.290 4.470 -0.000 0.000 0.219 195 S C 2.790 177.503 174.600 0.188 0.000 1.033 195 S CA 2.200 60.533 58.200 0.221 0.000 1.014 195 S CB -0.789 62.519 63.200 0.179 0.000 0.915 195 S HN 0.713 nan 8.310 nan 0.000 0.435 196 T N 0.343 114.997 114.554 0.167 0.000 2.746 196 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 196 T C 1.596 176.274 174.700 -0.036 0.000 1.039 196 T CA 1.263 63.434 62.100 0.118 0.000 1.142 196 T CB -0.831 68.185 68.868 0.247 0.000 0.866 196 T HN 0.304 nan 8.240 nan 0.000 0.444 197 F N 1.403 121.183 119.950 -0.282 0.000 2.046 197 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 197 F C 1.921 177.491 175.800 -0.383 0.000 1.123 197 F CA 1.400 59.099 58.000 -0.502 0.000 1.199 197 F CB -0.431 38.096 39.000 -0.788 0.000 0.972 197 F HN 0.127 nan 8.300 nan 0.000 0.474 198 F N -0.690 119.394 119.950 0.223 0.000 2.206 198 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 198 F C 2.238 178.036 175.800 -0.003 0.000 1.090 198 F CA 0.983 59.028 58.000 0.076 0.000 1.323 198 F CB -0.726 38.302 39.000 0.047 0.000 1.028 198 F HN -0.202 nan 8.300 nan 0.000 0.492 199 V N -0.227 119.765 119.914 0.129 0.000 2.379 199 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 199 V C 2.476 178.495 176.094 -0.125 0.000 1.044 199 V CA 1.722 64.026 62.300 0.006 0.000 1.036 199 V CB -1.072 30.763 31.823 0.020 0.000 0.664 199 V HN 0.338 nan 8.190 nan 0.000 0.453 200 A N 0.813 123.513 122.820 -0.200 0.000 1.855 200 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 200 A C 2.500 180.117 177.584 0.055 0.000 1.191 200 A CA 2.480 54.395 52.037 -0.204 0.000 0.613 200 A CB -1.099 17.702 19.000 -0.331 0.000 0.829 200 A HN 0.601 nan 8.150 nan 0.000 0.442 201 T N -2.847 111.684 114.554 -0.038 0.000 2.995 201 T HA 0.094 4.444 4.350 -0.000 0.000 0.269 201 T C 1.787 176.736 174.700 0.415 0.000 1.091 201 T CA 1.506 63.720 62.100 0.190 0.000 1.128 201 T CB -0.552 68.305 68.868 -0.018 0.000 0.891 201 T HN 0.388 nan 8.240 nan 0.000 0.492 202 G N 0.246 109.254 108.800 0.346 0.000 2.394 202 G HA2 0.010 3.970 3.960 -0.000 0.000 0.214 202 G HA3 0.010 3.970 3.960 -0.000 0.000 0.214 202 G C 1.166 176.196 174.900 0.217 0.000 1.176 202 G CA 0.226 45.526 45.100 0.334 0.000 0.786 202 G HN 0.470 nan 8.290 nan 0.000 0.533 203 F N 0.440 120.539 119.950 0.248 0.000 2.186 203 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 203 F C 2.462 178.649 175.800 0.644 0.000 1.090 203 F CA 1.306 59.515 58.000 0.347 0.000 1.307 203 F CB -0.366 38.662 39.000 0.046 0.000 1.019 203 F HN 0.244 nan 8.300 nan 0.000 0.489 204 H N -0.211 119.282 119.070 0.704 0.000 2.321 204 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 204 H C 2.381 177.949 175.328 0.399 0.000 1.087 204 H CA 1.596 57.948 56.048 0.507 0.000 1.319 204 H CB -0.580 29.366 29.762 0.307 0.000 1.379 204 H HN 0.318 nan 8.280 nan 0.000 0.501 205 G N 1.358 110.378 108.800 0.367 0.000 2.442 205 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 205 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 205 G C 1.853 176.871 174.900 0.196 0.000 1.141 205 G CA 0.793 46.048 45.100 0.259 0.000 0.763 205 G HN 0.428 nan 8.290 nan 0.000 0.554 206 L N 0.107 121.492 121.223 0.269 0.000 2.046 206 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 206 L C 2.554 179.565 176.870 0.235 0.000 1.077 206 L CA 2.025 57.005 54.840 0.234 0.000 0.747 206 L CB -0.751 41.458 42.059 0.250 0.000 0.896 206 L HN 0.291 nan 8.230 nan 0.000 0.432 207 H N -1.580 117.645 119.070 0.258 0.000 2.421 207 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 207 H C 2.217 177.639 175.328 0.156 0.000 1.087 207 H CA 1.551 57.772 56.048 0.289 0.000 1.330 207 H CB -0.351 29.574 29.762 0.272 0.000 1.388 207 H HN 0.210 nan 8.280 nan 0.000 0.526 208 V N 0.355 120.286 119.914 0.028 0.000 2.358 208 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 208 V C 2.277 178.511 176.094 0.232 0.000 1.047 208 V CA 1.624 63.911 62.300 -0.021 0.000 1.035 208 V CB -0.411 31.275 31.823 -0.227 0.000 0.658 208 V HN 0.387 nan 8.190 nan 0.000 0.452 209 I N -0.502 120.182 120.570 0.190 0.000 2.252 209 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 209 I C 2.264 178.496 176.117 0.192 0.000 1.102 209 I CA 1.670 63.076 61.300 0.175 0.000 1.385 209 I CB -0.247 37.832 38.000 0.132 0.000 1.064 209 I HN 0.227 nan 8.210 nan 0.000 0.414 210 I N 0.596 121.297 120.570 0.219 0.000 2.179 210 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 210 I C 2.669 178.962 176.117 0.293 0.000 1.088 210 I CA 1.695 63.116 61.300 0.203 0.000 1.357 210 I CB -0.885 37.235 38.000 0.200 0.000 1.051 210 I HN 0.265 nan 8.210 nan 0.000 0.409 211 G N -0.135 108.991 108.800 0.542 0.000 2.418 211 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 211 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 211 G C 1.764 176.885 174.900 0.368 0.000 1.158 211 G CA 0.967 46.489 45.100 0.703 0.000 0.771 211 G HN 0.350 nan 8.290 nan 0.000 0.545 212 S N 0.301 116.174 115.700 0.288 0.000 2.368 212 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 212 S C 2.564 177.170 174.600 0.009 0.000 1.030 212 S CA 1.695 59.891 58.200 -0.007 0.000 0.999 212 S CB -0.468 62.767 63.200 0.057 0.000 0.844 212 S HN 0.453 nan 8.310 nan 0.000 0.459 213 T N 2.214 116.823 114.554 0.093 0.000 2.720 213 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 213 T C 1.443 176.218 174.700 0.125 0.000 1.037 213 T CA 1.015 63.168 62.100 0.090 0.000 1.144 213 T CB -0.400 68.516 68.868 0.079 0.000 0.864 213 T HN 0.318 nan 8.240 nan 0.000 0.444 214 F N 1.815 121.711 119.950 -0.090 0.000 2.134 214 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 214 F C 1.967 177.682 175.800 -0.141 0.000 1.097 214 F CA 0.667 58.565 58.000 -0.171 0.000 1.264 214 F CB -0.972 37.887 39.000 -0.234 0.000 1.001 214 F HN 0.110 nan 8.300 nan 0.000 0.479 215 L N -0.491 120.703 121.223 -0.048 0.000 2.083 215 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 215 L C 2.520 179.370 176.870 -0.034 0.000 1.083 215 L CA 1.124 55.840 54.840 -0.207 0.000 0.752 215 L CB -0.593 41.209 42.059 -0.429 0.000 0.899 215 L HN 0.078 nan 8.230 nan 0.000 0.433 216 I N -1.040 119.540 120.570 0.015 0.000 2.315 216 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 216 I C 2.444 178.732 176.117 0.285 0.000 1.117 216 I CA 0.879 62.242 61.300 0.105 0.000 1.404 216 I CB -0.234 37.837 38.000 0.119 0.000 1.071 216 I HN 0.016 nan 8.210 nan 0.000 0.419 217 V N 0.366 120.435 119.914 0.259 0.000 2.287 217 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 217 V C 2.594 178.846 176.094 0.263 0.000 1.053 217 V CA 1.969 64.437 62.300 0.280 0.000 1.027 217 V CB -0.634 31.320 31.823 0.219 0.000 0.646 217 V HN 0.572 nan 8.190 nan 0.000 0.447 218 C N -0.738 118.709 119.300 0.244 0.000 2.425 218 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 218 C C 2.536 177.674 174.990 0.247 0.000 1.280 218 C CA 1.017 60.227 59.018 0.319 0.000 1.744 218 C CB -1.267 26.620 27.740 0.246 0.000 1.989 218 C HN 0.651 nan 8.230 nan 0.000 0.491 219 F N 0.755 120.702 119.950 -0.005 0.000 2.095 219 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 219 F C 1.935 177.571 175.800 -0.275 0.000 1.104 219 F CA 1.752 59.645 58.000 -0.178 0.000 1.232 219 F CB -0.455 38.353 39.000 -0.319 0.000 0.987 219 F HN 0.160 nan 8.300 nan 0.000 0.475 220 F N 0.421 120.409 119.950 0.064 0.000 2.259 220 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 220 F C 2.465 178.084 175.800 -0.302 0.000 1.088 220 F CA 1.179 59.128 58.000 -0.085 0.000 1.358 220 F CB -0.702 38.317 39.000 0.032 0.000 1.040 220 F HN -0.181 nan 8.300 nan 0.000 0.505 221 R N -0.289 120.097 120.500 -0.190 0.000 2.092 221 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 221 R C 2.132 177.984 176.300 -0.747 0.000 1.119 221 R CA 1.326 57.025 56.100 -0.669 0.000 0.970 221 R CB -0.437 29.496 30.300 -0.612 0.000 0.864 221 R HN 0.224 nan 8.270 nan 0.000 0.440 222 Q N 1.312 120.816 119.800 -0.494 0.000 2.079 222 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 222 Q C 1.925 177.581 176.000 -0.573 0.000 0.974 222 Q CA 1.446 57.002 55.803 -0.412 0.000 0.840 222 Q CB -0.322 28.269 28.738 -0.244 0.000 0.898 222 Q HN 0.320 nan 8.270 nan 0.000 0.430 223 L N 0.070 120.932 121.223 -0.602 0.000 2.127 223 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 223 L C 1.657 178.268 176.870 -0.432 0.000 1.089 223 L CA 1.513 56.019 54.840 -0.557 0.000 0.757 223 L CB -0.197 41.631 42.059 -0.384 0.000 0.899 223 L HN 0.226 nan 8.230 nan 0.000 0.434 224 K N -0.670 119.549 120.400 -0.302 0.000 2.437 224 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 224 K C -0.224 176.537 176.600 0.268 0.000 1.024 224 K CA -0.147 56.136 56.287 -0.007 0.000 1.148 224 K CB 0.240 32.670 32.500 -0.116 0.000 0.860 224 K HN 0.037 nan 8.250 nan 0.000 0.515 225 F N -0.597 119.292 119.950 -0.102 0.000 3.057 225 F HA -0.320 4.207 4.527 -0.000 0.000 0.287 225 F C 1.011 176.837 175.800 0.043 0.000 0.834 225 F CA 0.565 58.550 58.000 -0.026 0.000 1.147 225 F CB -2.794 36.213 39.000 0.012 0.000 1.245 225 F HN 0.431 nan 8.300 nan 0.000 0.509 226 H N -1.663 117.318 119.070 -0.148 0.000 2.387 226 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 226 H C 0.841 176.052 175.328 -0.194 0.000 1.090 226 H CA 0.779 56.671 56.048 -0.259 0.000 1.332 226 H CB 0.066 29.501 29.762 -0.545 0.000 1.386 226 H HN 0.099 nan 8.280 nan 0.000 0.516 227 F N 1.601 121.634 119.950 0.139 0.000 2.412 227 F HA 0.138 4.665 4.527 -0.000 0.000 0.348 227 F C 1.132 176.999 175.800 0.111 0.000 1.102 227 F CA -0.803 57.261 58.000 0.106 0.000 1.196 227 F CB 0.759 39.789 39.000 0.050 0.000 1.144 227 F HN -0.069 nan 8.300 nan 0.000 0.541 228 T N -2.300 112.468 114.554 0.357 0.000 2.936 228 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 228 T C 1.062 175.943 174.700 0.302 0.000 1.003 228 T CA -0.181 62.070 62.100 0.252 0.000 1.005 228 T CB 1.330 70.314 68.868 0.192 0.000 1.097 228 T HN 0.569 nan 8.240 nan 0.000 0.532 229 S N 0.247 116.065 115.700 0.198 0.000 2.500 229 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 229 S C 1.344 176.101 174.600 0.262 0.000 0.989 229 S CA 0.740 59.045 58.200 0.175 0.000 0.951 229 S CB -0.551 62.704 63.200 0.091 0.000 0.759 229 S HN 0.765 nan 8.310 nan 0.000 0.523 230 N N 0.036 118.855 118.700 0.198 0.000 2.257 230 N HA 0.086 4.826 4.740 -0.000 0.000 0.200 230 N C -0.705 174.732 175.510 -0.122 0.000 1.163 230 N CA 0.084 53.167 53.050 0.056 0.000 0.891 230 N CB 0.644 39.161 38.487 0.051 0.000 1.067 230 N HN 0.616 nan 8.380 nan 0.000 0.497 231 H N 0.480 119.474 119.070 -0.126 0.000 2.800 231 H HA 0.203 4.759 4.556 -0.000 0.000 0.322 231 H C -0.721 174.600 175.328 -0.013 0.000 0.979 231 H CA -0.409 55.560 56.048 -0.132 0.000 1.277 231 H CB 0.244 30.023 29.762 0.028 0.000 1.484 231 H HN 0.189 nan 8.280 nan 0.000 0.512 232 H N 4.396 123.704 119.070 0.398 0.000 3.225 232 H HA -0.044 4.512 4.556 -0.000 0.000 0.205 232 H C -0.468 174.906 175.328 0.077 0.000 1.314 232 H CA -0.428 55.716 56.048 0.160 0.000 1.336 232 H CB -1.103 28.479 29.762 -0.301 0.000 2.276 232 H HN 0.565 nan 8.280 nan 0.000 0.535 233 F N 2.549 122.614 119.950 0.192 0.000 2.216 233 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 233 F C 2.278 178.066 175.800 -0.020 0.000 1.085 233 F CA 1.808 59.831 58.000 0.038 0.000 1.326 233 F CB 0.082 39.133 39.000 0.085 0.000 1.027 233 F HN 0.451 nan 8.300 nan 0.000 0.497 234 G N -0.096 108.700 108.800 -0.008 0.000 2.440 234 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 234 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 234 G C 1.564 176.212 174.900 -0.419 0.000 1.154 234 G CA 0.957 46.019 45.100 -0.064 0.000 0.767 234 G HN 0.487 nan 8.290 nan 0.000 0.552 235 F N 1.087 120.677 119.950 -0.599 0.000 2.146 235 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 235 F C 2.565 177.905 175.800 -0.766 0.000 1.096 235 F CA 1.818 59.370 58.000 -0.746 0.000 1.275 235 F CB -0.047 38.380 39.000 -0.955 0.000 1.008 235 F HN 0.236 nan 8.300 nan 0.000 0.480 236 E N 0.098 119.883 120.200 -0.691 0.000 2.077 236 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 236 E C 2.338 178.040 176.600 -1.496 0.000 0.989 236 E CA 1.078 56.877 56.400 -1.002 0.000 0.800 236 E CB -0.345 28.886 29.700 -0.783 0.000 0.746 236 E HN 0.498 nan 8.360 nan 0.000 0.452 237 A N 1.082 122.989 122.820 -1.522 0.000 1.902 237 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 237 A C 2.354 179.519 177.584 -0.698 0.000 1.181 237 A CA 1.781 53.188 52.037 -1.050 0.000 0.623 237 A CB -0.708 17.803 19.000 -0.815 0.000 0.818 237 A HN 0.350 nan 8.150 nan 0.000 0.443 238 A N -0.226 121.840 122.820 -1.258 0.000 1.933 238 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 238 A C 2.479 179.665 177.584 -0.664 0.000 1.175 238 A CA 2.147 53.356 52.037 -1.380 0.000 0.628 238 A CB -0.926 17.028 19.000 -1.744 0.000 0.814 238 A HN 1.046 nan 8.150 nan 0.000 0.444 239 A N -1.386 120.943 122.820 -0.818 0.000 1.897 239 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 239 A C 1.953 179.498 177.584 -0.065 0.000 1.181 239 A CA 1.343 53.051 52.037 -0.548 0.000 0.620 239 A CB -0.723 17.850 19.000 -0.713 0.000 0.821 239 A HN 0.709 nan 8.150 nan 0.000 0.443 240 W N -1.283 119.956 121.300 -0.101 0.000 2.358 240 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 240 W C 2.167 178.816 176.519 0.217 0.000 1.208 240 W CA 0.748 58.161 57.345 0.115 0.000 1.274 240 W CB -1.569 27.957 29.460 0.110 0.000 1.138 240 W HN 0.550 nan 8.180 nan 0.000 0.515 241 Y N -0.933 119.569 120.300 0.337 0.000 2.181 241 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 241 Y C 2.598 178.734 175.900 0.393 0.000 1.146 241 Y CA 2.087 60.427 58.100 0.400 0.000 1.164 241 Y CB -0.899 37.800 38.460 0.398 0.000 0.982 241 Y HN -0.035 nan 8.280 nan 0.000 0.515 242 W N 0.138 121.492 121.300 0.089 0.000 2.358 242 W HA -0.263 4.397 4.660 -0.000 0.000 0.303 242 W C 2.004 178.460 176.519 -0.106 0.000 1.208 242 W CA 2.039 59.327 57.345 -0.095 0.000 1.274 242 W CB -0.351 28.951 29.460 -0.262 0.000 1.138 242 W HN 0.256 nan 8.180 nan 0.000 0.515 243 H N -0.767 118.384 119.070 0.135 0.000 2.423 243 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 243 H C 1.932 177.247 175.328 -0.022 0.000 1.075 243 H CA 1.623 57.692 56.048 0.036 0.000 1.342 243 H CB -1.175 28.665 29.762 0.129 0.000 1.395 243 H HN 0.304 nan 8.280 nan 0.000 0.530 244 F N 1.161 121.107 119.950 -0.006 0.000 2.102 244 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 244 F C 2.246 177.910 175.800 -0.226 0.000 1.105 244 F CA 0.948 58.882 58.000 -0.111 0.000 1.239 244 F CB -0.525 38.392 39.000 -0.139 0.000 0.991 244 F HN -0.155 nan 8.300 nan 0.000 0.474 245 V N 0.916 120.425 119.914 -0.675 0.000 2.392 245 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 245 V C 2.135 177.925 176.094 -0.506 0.000 1.059 245 V CA 2.316 64.135 62.300 -0.801 0.000 1.051 245 V CB -0.806 30.545 31.823 -0.787 0.000 0.658 245 V HN 0.469 nan 8.190 nan 0.000 0.455 246 D N 0.008 120.123 120.400 -0.475 0.000 2.097 246 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 246 D C 2.042 178.282 176.300 -0.101 0.000 0.984 246 D CA 1.474 55.307 54.000 -0.278 0.000 0.826 246 D CB -0.110 40.565 40.800 -0.209 0.000 0.973 246 D HN 0.252 nan 8.370 nan 0.000 0.460 247 V N 0.160 120.014 119.914 -0.101 0.000 2.407 247 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 247 V C 2.753 178.859 176.094 0.020 0.000 1.055 247 V CA 1.167 63.473 62.300 0.010 0.000 1.049 247 V CB -0.392 31.467 31.823 0.060 0.000 0.662 247 V HN 0.110 nan 8.190 nan 0.000 0.455 248 V N -0.482 119.273 119.914 -0.265 0.000 2.343 248 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 248 V C 2.129 178.122 176.094 -0.170 0.000 1.051 248 V CA 2.400 64.498 62.300 -0.336 0.000 1.036 248 V CB -0.723 30.615 31.823 -0.807 0.000 0.654 248 V HN 0.802 nan 8.190 nan 0.000 0.451 249 W N 0.498 121.557 121.300 -0.402 0.000 2.335 249 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 249 W C 2.113 178.567 176.519 -0.108 0.000 1.213 249 W CA 1.677 58.751 57.345 -0.453 0.000 1.274 249 W CB -0.287 28.898 29.460 -0.458 0.000 1.148 249 W HN 0.243 nan 8.180 nan 0.000 0.498 250 L N -0.347 120.808 121.223 -0.112 0.000 2.079 250 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 250 L C 2.520 179.276 176.870 -0.189 0.000 1.081 250 L CA 1.552 56.301 54.840 -0.152 0.000 0.752 250 L CB -1.152 40.853 42.059 -0.091 0.000 0.896 250 L HN -0.125 nan 8.230 nan 0.000 0.433 251 F N -0.252 119.596 119.950 -0.170 0.000 2.186 251 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 251 F C 2.290 178.109 175.800 0.033 0.000 1.090 251 F CA 1.159 59.072 58.000 -0.146 0.000 1.307 251 F CB -0.328 38.431 39.000 -0.402 0.000 1.019 251 F HN -0.085 nan 8.300 nan 0.000 0.489 252 L N -1.589 119.723 121.223 0.149 0.000 2.017 252 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 252 L C 2.363 179.131 176.870 -0.171 0.000 1.073 252 L CA 1.426 56.241 54.840 -0.043 0.000 0.745 252 L CB -0.852 41.021 42.059 -0.310 0.000 0.894 252 L HN 0.143 nan 8.230 nan 0.000 0.432 253 Y N 0.365 120.308 120.300 -0.595 0.000 2.097 253 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 253 Y C 2.426 178.347 175.900 0.035 0.000 1.152 253 Y CA 1.834 59.674 58.100 -0.434 0.000 1.136 253 Y CB -0.363 37.692 38.460 -0.674 0.000 0.975 253 Y HN -0.167 nan 8.280 nan 0.000 0.498 254 V N -0.851 119.106 119.914 0.071 0.000 2.343 254 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 254 V C 2.338 178.523 176.094 0.151 0.000 1.051 254 V CA 2.110 64.509 62.300 0.165 0.000 1.036 254 V CB -0.800 31.062 31.823 0.065 0.000 0.654 254 V HN 0.394 nan 8.190 nan 0.000 0.451 255 S N -0.281 115.499 115.700 0.134 0.000 2.325 255 S HA 0.059 4.529 4.470 -0.000 0.000 0.214 255 S C 1.864 176.483 174.600 0.031 0.000 1.031 255 S CA 1.350 59.661 58.200 0.185 0.000 0.972 255 S CB -0.159 63.173 63.200 0.219 0.000 0.908 255 S HN 0.440 nan 8.310 nan 0.000 0.453 256 I N -0.216 120.138 120.570 -0.361 0.000 2.235 256 I HA -0.099 4.071 4.170 -0.000 0.000 0.241 256 I C 2.043 178.069 176.117 -0.151 0.000 1.085 256 I CA 1.282 62.237 61.300 -0.575 0.000 1.378 256 I CB -0.378 37.104 38.000 -0.864 0.000 1.076 256 I HN 0.255 nan 8.210 nan 0.000 0.415 257 Y N -0.813 119.418 120.300 -0.115 0.000 2.220 257 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 257 Y C 2.255 178.165 175.900 0.018 0.000 1.129 257 Y CA 1.392 59.474 58.100 -0.030 0.000 1.161 257 Y CB -0.267 38.103 38.460 -0.150 0.000 0.997 257 Y HN 0.271 nan 8.280 nan 0.000 0.522 258 W N -0.936 120.285 121.300 -0.131 0.000 2.768 258 W HA -0.051 4.609 4.660 -0.000 0.000 0.302 258 W C 2.152 178.720 176.519 0.083 0.000 1.080 258 W CA 0.059 57.343 57.345 -0.101 0.000 1.611 258 W CB -1.476 27.827 29.460 -0.262 0.000 1.179 258 W HN 0.202 nan 8.180 nan 0.000 0.512 259 W N 1.610 122.884 121.300 -0.045 0.000 2.363 259 W HA -0.030 4.630 4.660 -0.000 0.000 0.296 259 W C 2.079 178.679 176.519 0.134 0.000 1.212 259 W CA 2.809 60.105 57.345 -0.082 0.000 1.260 259 W CB -0.697 28.718 29.460 -0.075 0.000 1.131 259 W HN 0.014 nan 8.180 nan 0.000 0.530 260 G N 0.211 109.214 108.800 0.339 0.000 2.956 260 G HA2 0.073 4.033 3.960 -0.000 0.000 0.207 260 G HA3 0.073 4.033 3.960 -0.000 0.000 0.207 260 G C 0.435 175.544 174.900 0.348 0.000 1.162 260 G CA 0.401 45.714 45.100 0.355 0.000 0.796 260 G HN 0.253 nan 8.290 nan 0.000 0.527 261 S N 0.000 115.792 115.700 0.153 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.263 58.200 0.105 0.000 1.107 261 S CB 0.000 63.285 63.200 0.142 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517