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 2eij_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 0.000 175.315 175.328 -0.021 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 4 Q N 1.824 121.406 119.800 -0.363 0.000 2.306 4 Q HA 0.341 4.681 4.340 0.000 0.000 0.241 4 Q C -0.252 175.372 176.000 -0.627 0.000 0.948 4 Q CA -0.096 55.439 55.803 -0.447 0.000 0.886 4 Q CB 1.596 29.982 28.738 -0.588 0.000 1.227 4 Q HN 0.615 nan 8.270 nan 0.000 0.457 5 T N -1.599 112.739 114.554 -0.360 0.000 3.339 5 T HA 0.232 4.582 4.350 0.000 0.000 0.292 5 T C -0.648 173.985 174.700 -0.111 0.000 1.012 5 T CA -0.373 61.585 62.100 -0.237 0.000 0.937 5 T CB -0.559 68.246 68.868 -0.105 0.000 1.164 5 T HN 0.825 nan 8.240 nan 0.000 0.509 6 H N -1.452 117.583 119.070 -0.059 0.000 2.710 6 H HA 0.847 5.403 4.556 0.000 0.000 0.361 6 H C 0.800 176.071 175.328 -0.095 0.000 1.175 6 H CA -0.953 55.081 56.048 -0.024 0.000 1.206 6 H CB 1.327 31.156 29.762 0.113 0.000 1.750 6 H HN -0.011 nan 8.280 nan 0.000 0.553 7 A N 0.727 123.504 122.820 -0.072 0.000 2.275 7 A HA 0.156 4.476 4.320 0.000 0.000 0.212 7 A C -0.469 177.013 177.584 -0.171 0.000 1.201 7 A CA -0.250 51.672 52.037 -0.192 0.000 0.843 7 A CB -0.886 17.945 19.000 -0.282 0.000 0.873 7 A HN 0.530 nan 8.150 nan 0.000 0.492 8 Y N -0.580 119.980 120.300 0.434 0.000 2.298 8 Y HA 0.275 4.825 4.550 0.000 0.000 0.329 8 Y C 0.874 176.987 175.900 0.356 0.000 1.293 8 Y CA -0.406 57.876 58.100 0.304 0.000 1.388 8 Y CB 0.257 38.786 38.460 0.116 0.000 1.309 8 Y HN 0.330 nan 8.280 nan 0.000 0.544 9 H N 3.227 122.486 119.070 0.317 0.000 2.594 9 H HA 0.285 4.841 4.556 0.000 0.000 0.304 9 H C -0.939 174.457 175.328 0.114 0.000 1.068 9 H CA -0.951 55.203 56.048 0.177 0.000 1.308 9 H CB 0.504 30.347 29.762 0.136 0.000 1.409 9 H HN 0.415 nan 8.280 nan 0.000 0.460 10 M N 6.517 126.214 119.600 0.161 0.000 2.069 10 M HA 0.124 4.604 4.480 0.000 0.000 0.349 10 M C -0.476 175.676 176.300 -0.246 0.000 1.194 10 M CA -0.662 54.625 55.300 -0.022 0.000 1.081 10 M CB 0.859 33.511 32.600 0.085 0.000 1.500 10 M HN 0.288 nan 8.290 nan 0.000 0.438 11 V N 4.434 124.097 119.914 -0.420 0.000 2.614 11 V HA 0.119 4.239 4.120 0.000 0.000 0.291 11 V C 0.854 176.825 176.094 -0.205 0.000 1.049 11 V CA -0.668 61.375 62.300 -0.429 0.000 1.038 11 V CB 0.297 31.888 31.823 -0.386 0.000 0.980 11 V HN 0.759 nan 8.190 nan 0.000 0.481 12 N N 4.316 122.930 118.700 -0.143 0.000 2.454 12 N HA 0.171 4.911 4.740 0.000 0.000 0.254 12 N C -2.493 172.927 175.510 -0.150 0.000 1.228 12 N CA -1.022 51.965 53.050 -0.104 0.000 0.900 12 N CB 0.262 38.711 38.487 -0.064 0.000 1.089 12 N HN 0.515 nan 8.380 nan 0.000 0.449 13 P HA -0.027 nan 4.420 nan 0.000 0.262 13 P C -0.897 176.252 177.300 -0.252 0.000 1.182 13 P CA 0.386 63.380 63.100 -0.177 0.000 0.761 13 P CB 0.677 32.293 31.700 -0.141 0.000 0.795 14 S N 3.205 118.707 115.700 -0.331 0.000 2.526 14 S HA 0.571 5.041 4.470 0.000 0.000 0.293 14 S C -1.790 172.458 174.600 -0.587 0.000 1.092 14 S CA -1.567 56.324 58.200 -0.514 0.000 0.980 14 S CB 1.105 63.967 63.200 -0.563 0.000 1.048 14 S HN 0.277 nan 8.310 nan 0.000 0.483 15 P HA 0.153 nan 4.420 nan 0.000 0.245 15 P C 0.716 177.697 177.300 -0.532 0.000 1.203 15 P CA 0.227 62.898 63.100 -0.715 0.000 0.792 15 P CB -0.009 31.155 31.700 -0.892 0.000 0.997 16 W N 1.075 122.224 121.300 -0.252 0.000 2.363 16 W HA -0.034 4.626 4.660 0.000 0.000 0.296 16 W C -0.604 175.828 176.519 -0.146 0.000 1.212 16 W CA 0.107 57.318 57.345 -0.223 0.000 1.260 16 W CB -2.263 26.999 29.460 -0.330 0.000 1.131 16 W HN 0.133 nan 8.180 nan 0.000 0.530 17 P HA -0.209 nan 4.420 nan 0.000 0.215 17 P C 1.789 179.144 177.300 0.091 0.000 1.153 17 P CA 1.330 64.458 63.100 0.046 0.000 0.853 17 P CB -0.201 31.441 31.700 -0.096 0.000 0.788 18 L N -0.225 121.003 121.223 0.008 0.000 2.027 18 L HA -0.116 4.224 4.340 0.000 0.000 0.206 18 L C 2.189 179.104 176.870 0.075 0.000 1.074 18 L CA 2.640 57.492 54.840 0.021 0.000 0.745 18 L CB -1.941 40.098 42.059 -0.033 0.000 0.898 18 L HN 0.052 nan 8.230 nan 0.000 0.433 19 T N -3.483 111.146 114.554 0.125 0.000 2.833 19 T HA -0.078 4.272 4.350 0.000 0.000 0.269 19 T C 1.959 176.755 174.700 0.160 0.000 1.054 19 T CA 0.962 63.165 62.100 0.172 0.000 1.135 19 T CB -1.431 67.621 68.868 0.307 0.000 0.869 19 T HN 0.403 nan 8.240 nan 0.000 0.466 20 G N 1.301 110.222 108.800 0.202 0.000 2.404 20 G HA2 0.095 4.055 3.960 0.000 0.000 0.215 20 G HA3 0.095 4.055 3.960 0.000 0.000 0.215 20 G C 1.946 176.910 174.900 0.106 0.000 1.174 20 G CA 0.789 45.987 45.100 0.163 0.000 0.780 20 G HN 0.733 nan 8.290 nan 0.000 0.537 21 A N 0.555 123.439 122.820 0.108 0.000 1.902 21 A HA 0.090 4.410 4.320 0.000 0.000 0.217 21 A C 2.439 180.059 177.584 0.060 0.000 1.181 21 A CA 1.265 53.347 52.037 0.075 0.000 0.623 21 A CB -0.409 18.631 19.000 0.066 0.000 0.818 21 A HN 0.352 nan 8.150 nan 0.000 0.443 22 L N 0.286 121.546 121.223 0.061 0.000 2.093 22 L HA -0.167 4.173 4.340 0.000 0.000 0.208 22 L C 3.040 179.939 176.870 0.048 0.000 1.085 22 L CA 1.549 56.419 54.840 0.050 0.000 0.755 22 L CB -0.510 41.578 42.059 0.049 0.000 0.904 22 L HN 0.639 nan 8.230 nan 0.000 0.435 23 S N 0.234 115.966 115.700 0.053 0.000 2.399 23 S HA -0.165 4.305 4.470 0.000 0.000 0.231 23 S C 2.144 176.766 174.600 0.036 0.000 1.022 23 S CA 0.885 59.109 58.200 0.041 0.000 0.983 23 S CB -0.298 62.925 63.200 0.038 0.000 0.803 23 S HN 0.344 nan 8.310 nan 0.000 0.480 24 A N 1.711 124.555 122.820 0.041 0.000 1.930 24 A HA 0.115 4.435 4.320 0.000 0.000 0.217 24 A C 2.239 179.850 177.584 0.045 0.000 1.175 24 A CA 1.512 53.574 52.037 0.042 0.000 0.627 24 A CB -0.856 18.171 19.000 0.044 0.000 0.815 24 A HN 0.601 nan 8.150 nan 0.000 0.443 25 L N -0.169 121.081 121.223 0.045 0.000 2.056 25 L HA -0.063 4.277 4.340 0.000 0.000 0.207 25 L C 2.195 179.091 176.870 0.044 0.000 1.078 25 L CA 1.646 56.513 54.840 0.045 0.000 0.749 25 L CB -0.451 41.633 42.059 0.041 0.000 0.901 25 L HN 0.385 nan 8.230 nan 0.000 0.433 26 L N -1.360 119.886 121.223 0.038 0.000 2.093 26 L HA -0.201 4.139 4.340 0.000 0.000 0.208 26 L C 2.559 179.446 176.870 0.029 0.000 1.085 26 L CA 1.505 56.365 54.840 0.033 0.000 0.755 26 L CB -0.535 41.539 42.059 0.026 0.000 0.904 26 L HN 0.350 nan 8.230 nan 0.000 0.435 27 M N -0.516 119.100 119.600 0.027 0.000 2.156 27 M HA -0.131 4.349 4.480 0.000 0.000 0.264 27 M C 2.480 178.798 176.300 0.029 0.000 1.067 27 M CA 2.190 57.500 55.300 0.018 0.000 1.131 27 M CB -0.570 32.042 32.600 0.020 0.000 1.368 27 M HN 0.414 nan 8.290 nan 0.000 0.416 28 T N -2.533 112.051 114.554 0.049 0.000 2.812 28 T HA -0.021 4.329 4.350 0.000 0.000 0.264 28 T C 1.957 176.703 174.700 0.076 0.000 1.042 28 T CA 1.543 63.683 62.100 0.066 0.000 1.140 28 T CB -0.464 68.450 68.868 0.077 0.000 0.870 28 T HN 0.173 nan 8.240 nan 0.000 0.445 29 S N 1.418 117.162 115.700 0.074 0.000 2.356 29 S HA 0.041 4.511 4.470 0.000 0.000 0.223 29 S C 2.432 177.093 174.600 0.101 0.000 1.032 29 S CA 1.260 59.514 58.200 0.091 0.000 1.005 29 S CB -1.156 62.087 63.200 0.072 0.000 0.867 29 S HN 0.770 nan 8.310 nan 0.000 0.449 30 G N 1.445 110.285 108.800 0.067 0.000 2.440 30 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 30 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 30 G C 1.356 176.291 174.900 0.058 0.000 1.154 30 G CA 0.703 45.837 45.100 0.057 0.000 0.767 30 G HN 0.440 nan 8.290 nan 0.000 0.552 31 L N 0.461 121.682 121.223 -0.003 0.000 2.083 31 L HA -0.100 4.240 4.340 0.000 0.000 0.209 31 L C 3.227 180.009 176.870 -0.146 0.000 1.083 31 L CA 1.608 56.358 54.840 -0.150 0.000 0.752 31 L CB -0.689 41.242 42.059 -0.214 0.000 0.899 31 L HN 0.223 nan 8.230 nan 0.000 0.433 32 T N -0.749 113.852 114.554 0.078 0.000 2.708 32 T HA -0.241 4.109 4.350 0.000 0.000 0.266 32 T C 1.832 176.717 174.700 0.308 0.000 1.037 32 T CA 1.337 63.592 62.100 0.257 0.000 1.146 32 T CB -0.189 68.847 68.868 0.279 0.000 0.865 32 T HN 0.086 nan 8.240 nan 0.000 0.435 33 M N -0.019 119.767 119.600 0.311 0.000 2.108 33 M HA 0.002 4.482 4.480 0.000 0.000 0.261 33 M C 1.805 178.304 176.300 0.331 0.000 1.066 33 M CA 1.216 56.758 55.300 0.402 0.000 1.107 33 M CB -0.667 32.102 32.600 0.282 0.000 1.356 33 M HN 0.490 nan 8.290 nan 0.000 0.406 34 W N -0.432 120.886 121.300 0.031 0.000 2.379 34 W HA -0.167 4.493 4.660 0.000 0.000 0.307 34 W C 1.676 178.226 176.519 0.053 0.000 1.200 34 W CA 1.306 58.647 57.345 -0.007 0.000 1.297 34 W CB -0.643 28.746 29.460 -0.119 0.000 1.140 34 W HN 0.168 nan 8.180 nan 0.000 0.507 35 F N -0.732 119.078 119.950 -0.234 0.000 2.293 35 F HA -0.116 4.411 4.527 0.000 0.000 0.300 35 F C 2.400 177.733 175.800 -0.778 0.000 1.086 35 F CA 1.615 59.250 58.000 -0.608 0.000 1.375 35 F CB -1.090 37.585 39.000 -0.541 0.000 1.045 35 F HN 0.089 nan 8.300 nan 0.000 0.516 36 H N -3.813 115.164 119.070 -0.155 0.000 3.091 36 H HA 0.185 4.741 4.556 0.000 0.000 0.249 36 H C 0.420 175.300 175.328 -0.747 0.000 0.985 36 H CA 0.389 56.109 56.048 -0.547 0.000 1.177 36 H CB 0.301 29.517 29.762 -0.911 0.000 1.456 36 H HN 0.101 nan 8.280 nan 0.000 0.467 37 F N 1.011 121.063 119.950 0.171 0.000 2.850 37 F HA 0.201 4.728 4.527 0.000 0.000 0.329 37 F C 0.615 176.480 175.800 0.107 0.000 1.182 37 F CA -1.114 56.960 58.000 0.124 0.000 1.270 37 F CB -0.282 38.789 39.000 0.119 0.000 0.979 37 F HN -0.144 nan 8.300 nan 0.000 0.506 38 N N 2.034 120.828 118.700 0.157 0.000 2.777 38 N HA -0.270 4.470 4.740 0.000 0.000 0.290 38 N C -0.530 175.115 175.510 0.224 0.000 1.040 38 N CA 0.863 54.008 53.050 0.158 0.000 0.819 38 N CB -0.449 38.098 38.487 0.101 0.000 0.952 38 N HN 0.331 nan 8.380 nan 0.000 0.584 39 S N 1.476 117.349 115.700 0.287 0.000 2.535 39 S HA 0.515 4.985 4.470 0.000 0.000 0.272 39 S C 0.253 174.995 174.600 0.236 0.000 1.149 39 S CA -0.770 57.569 58.200 0.231 0.000 0.888 39 S CB 0.859 64.169 63.200 0.183 0.000 1.110 39 S HN 0.297 nan 8.310 nan 0.000 0.463 40 M N 2.854 122.530 119.600 0.125 0.000 2.405 40 M HA 0.119 4.599 4.480 0.000 0.000 0.292 40 M C 1.251 177.543 176.300 -0.014 0.000 1.111 40 M CA -0.075 55.224 55.300 -0.001 0.000 0.979 40 M CB -0.063 32.454 32.600 -0.138 0.000 1.426 40 M HN 0.684 nan 8.290 nan 0.000 0.509 41 T N 1.613 116.185 114.554 0.029 0.000 2.622 41 T HA -0.138 4.212 4.350 0.000 0.000 0.266 41 T C 1.837 176.543 174.700 0.010 0.000 1.047 41 T CA 1.310 63.420 62.100 0.017 0.000 1.159 41 T CB -0.220 68.667 68.868 0.031 0.000 0.863 41 T HN 0.346 nan 8.240 nan 0.000 0.422 42 L N 0.190 121.430 121.223 0.028 0.000 2.012 42 L HA -0.102 4.238 4.340 0.000 0.000 0.210 42 L C 2.537 179.409 176.870 0.003 0.000 1.073 42 L CA 0.983 55.839 54.840 0.026 0.000 0.748 42 L CB -0.534 41.555 42.059 0.050 0.000 0.891 42 L HN 0.212 nan 8.230 nan 0.000 0.431 43 L N -0.747 120.468 121.223 -0.014 0.000 2.043 43 L HA -0.277 4.064 4.340 0.000 0.000 0.212 43 L C 2.508 179.335 176.870 -0.071 0.000 1.075 43 L CA 1.911 56.715 54.840 -0.060 0.000 0.752 43 L CB -0.451 41.526 42.059 -0.136 0.000 0.891 43 L HN 0.192 nan 8.230 nan 0.000 0.432 44 M N -0.803 118.755 119.600 -0.071 0.000 2.086 44 M HA -0.183 4.297 4.480 0.000 0.000 0.261 44 M C 2.383 178.661 176.300 -0.037 0.000 1.067 44 M CA 1.805 57.068 55.300 -0.063 0.000 1.116 44 M CB -1.095 31.472 32.600 -0.055 0.000 1.348 44 M HN 0.298 nan 8.290 nan 0.000 0.407 45 I N -0.625 119.933 120.570 -0.021 0.000 2.252 45 I HA -0.169 4.001 4.170 0.000 0.000 0.245 45 I C 2.608 178.722 176.117 -0.005 0.000 1.102 45 I CA 1.311 62.606 61.300 -0.008 0.000 1.385 45 I CB -1.184 36.818 38.000 0.003 0.000 1.064 45 I HN 0.314 nan 8.210 nan 0.000 0.414 46 G N 1.457 110.254 108.800 -0.005 0.000 2.446 46 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 46 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 46 G C 1.736 176.632 174.900 -0.007 0.000 1.168 46 G CA 0.647 45.747 45.100 0.001 0.000 0.771 46 G HN 0.262 nan 8.290 nan 0.000 0.551 47 L N 0.454 121.664 121.223 -0.022 0.000 2.042 47 L HA -0.109 4.231 4.340 0.000 0.000 0.210 47 L C 3.224 180.082 176.870 -0.021 0.000 1.076 47 L CA 1.640 56.465 54.840 -0.025 0.000 0.749 47 L CB -0.772 41.260 42.059 -0.045 0.000 0.893 47 L HN 0.204 nan 8.230 nan 0.000 0.432 48 T N -1.309 113.231 114.554 -0.022 0.000 2.737 48 T HA -0.174 4.176 4.350 0.000 0.000 0.265 48 T C 1.922 176.614 174.700 -0.015 0.000 1.038 48 T CA 1.955 64.042 62.100 -0.022 0.000 1.144 48 T CB -0.475 68.380 68.868 -0.021 0.000 0.866 48 T HN 0.553 nan 8.240 nan 0.000 0.434 49 T N 0.687 115.240 114.554 -0.002 0.000 2.915 49 T HA -0.092 4.258 4.350 0.000 0.000 0.269 49 T C 1.842 176.545 174.700 0.005 0.000 1.071 49 T CA 1.403 63.510 62.100 0.012 0.000 1.132 49 T CB -0.541 68.347 68.868 0.033 0.000 0.878 49 T HN 0.347 nan 8.240 nan 0.000 0.479 50 N N 0.976 119.674 118.700 -0.003 0.000 2.084 50 N HA -0.079 4.661 4.740 0.000 0.000 0.190 50 N C 1.997 177.485 175.510 -0.038 0.000 1.030 50 N CA 1.453 54.493 53.050 -0.016 0.000 0.849 50 N CB -0.332 38.149 38.487 -0.011 0.000 1.012 50 N HN 0.197 nan 8.380 nan 0.000 0.423 51 M N 0.119 119.705 119.600 -0.023 0.000 2.117 51 M HA -0.076 4.404 4.480 0.000 0.000 0.262 51 M C 2.101 178.391 176.300 -0.016 0.000 1.065 51 M CA 1.078 56.371 55.300 -0.012 0.000 1.114 51 M CB -1.224 31.370 32.600 -0.010 0.000 1.361 51 M HN 0.251 nan 8.290 nan 0.000 0.408 52 L N -0.471 120.729 121.223 -0.038 0.000 2.046 52 L HA -0.204 4.136 4.340 0.000 0.000 0.208 52 L C 2.512 179.286 176.870 -0.159 0.000 1.077 52 L CA 1.301 56.103 54.840 -0.063 0.000 0.747 52 L CB -0.974 41.053 42.059 -0.054 0.000 0.896 52 L HN 0.319 nan 8.230 nan 0.000 0.432 53 T N -0.337 114.133 114.554 -0.141 0.000 2.674 53 T HA -0.217 4.133 4.350 0.000 0.000 0.265 53 T C 1.936 176.463 174.700 -0.287 0.000 1.039 53 T CA 1.535 63.525 62.100 -0.184 0.000 1.150 53 T CB -0.206 68.667 68.868 0.008 0.000 0.864 53 T HN 0.217 nan 8.240 nan 0.000 0.427 54 M N -0.144 119.280 119.600 -0.293 0.000 2.080 54 M HA -0.122 4.358 4.480 0.000 0.000 0.260 54 M C 2.265 178.389 176.300 -0.293 0.000 1.068 54 M CA 1.859 56.833 55.300 -0.544 0.000 1.109 54 M CB -0.606 31.778 32.600 -0.360 0.000 1.342 54 M HN 0.287 nan 8.290 nan 0.000 0.405 55 Y N 1.393 121.588 120.300 -0.175 0.000 2.097 55 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 55 Y C 2.361 178.169 175.900 -0.153 0.000 1.152 55 Y CA 2.025 60.078 58.100 -0.079 0.000 1.136 55 Y CB -0.404 38.005 38.460 -0.086 0.000 0.975 55 Y HN 0.254 nan 8.280 nan 0.000 0.498 56 Q N -1.156 118.373 119.800 -0.453 0.000 2.119 56 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 56 Q C 2.105 177.754 176.000 -0.586 0.000 0.972 56 Q CA 1.377 56.760 55.803 -0.701 0.000 0.847 56 Q CB -0.605 27.369 28.738 -1.273 0.000 0.903 56 Q HN 0.650 nan 8.270 nan 0.000 0.433 57 W N 0.354 121.171 121.300 -0.806 0.000 2.354 57 W HA -0.199 4.461 4.660 0.000 0.000 0.315 57 W C 1.296 177.675 176.519 -0.233 0.000 1.206 57 W CA 1.101 58.185 57.345 -0.434 0.000 1.290 57 W CB -0.467 28.664 29.460 -0.549 0.000 1.152 57 W HN 0.303 nan 8.180 nan 0.000 0.489 58 W N 0.750 122.105 121.300 0.091 0.000 2.467 58 W HA -0.056 4.604 4.660 0.000 0.000 0.275 58 W C 2.491 178.974 176.519 -0.061 0.000 1.239 58 W CA 1.136 58.479 57.345 -0.003 0.000 1.266 58 W CB -1.270 28.112 29.460 -0.131 0.000 1.112 58 W HN 0.032 nan 8.180 nan 0.000 0.576 59 R N 0.966 121.458 120.500 -0.013 0.000 2.073 59 R HA -0.160 4.180 4.340 0.000 0.000 0.234 59 R C 1.489 177.810 176.300 0.035 0.000 1.134 59 R CA 2.122 58.155 56.100 -0.113 0.000 0.952 59 R CB -0.444 29.632 30.300 -0.373 0.000 0.850 59 R HN -0.064 nan 8.270 nan 0.000 0.433 60 D N 0.065 120.522 120.400 0.095 0.000 2.144 60 D HA -0.110 4.530 4.640 0.000 0.000 0.199 60 D C 1.947 178.357 176.300 0.183 0.000 0.984 60 D CA 0.983 55.081 54.000 0.162 0.000 0.834 60 D CB -0.086 40.841 40.800 0.211 0.000 0.955 60 D HN 0.106 nan 8.370 nan 0.000 0.465 61 V N 0.972 121.039 119.914 0.254 0.000 2.427 61 V HA -0.185 3.935 4.120 0.000 0.000 0.248 61 V C 2.414 178.554 176.094 0.077 0.000 1.051 61 V CA 0.985 63.452 62.300 0.277 0.000 1.048 61 V CB -0.283 31.800 31.823 0.432 0.000 0.666 61 V HN 0.188 nan 8.190 nan 0.000 0.456 62 I N -0.506 120.069 120.570 0.009 0.000 2.252 62 I HA -0.200 3.970 4.170 0.000 0.000 0.245 62 I C 2.724 178.581 176.117 -0.433 0.000 1.102 62 I CA 1.396 62.568 61.300 -0.213 0.000 1.385 62 I CB -0.370 37.530 38.000 -0.166 0.000 1.064 62 I HN 0.187 nan 8.210 nan 0.000 0.414 63 R N 0.750 121.138 120.500 -0.187 0.000 2.081 63 R HA -0.186 4.154 4.340 0.000 0.000 0.235 63 R C 2.150 178.449 176.300 -0.001 0.000 1.131 63 R CA 1.552 57.641 56.100 -0.018 0.000 0.960 63 R CB -0.310 30.109 30.300 0.198 0.000 0.856 63 R HN 0.410 nan 8.270 nan 0.000 0.436 64 E N -0.059 120.170 120.200 0.048 0.000 2.153 64 E HA -0.153 4.197 4.350 0.000 0.000 0.194 64 E C 1.957 178.514 176.600 -0.071 0.000 0.988 64 E CA 1.615 58.102 56.400 0.146 0.000 0.811 64 E CB 0.148 30.015 29.700 0.280 0.000 0.746 64 E HN 0.387 nan 8.360 nan 0.000 0.466 65 S N -0.510 114.980 115.700 -0.350 0.000 2.431 65 S HA -0.001 4.469 4.470 0.000 0.000 0.210 65 S C 2.177 176.524 174.600 -0.423 0.000 1.013 65 S CA 0.654 58.509 58.200 -0.575 0.000 0.920 65 S CB -0.448 62.154 63.200 -0.998 0.000 0.882 65 S HN 0.007 nan 8.310 nan 0.000 0.567 66 T N 2.017 116.255 114.554 -0.527 0.000 2.708 66 T HA 0.096 4.446 4.350 0.000 0.000 0.266 66 T C 1.396 175.912 174.700 -0.307 0.000 1.037 66 T CA 1.615 63.388 62.100 -0.545 0.000 1.146 66 T CB -0.575 67.704 68.868 -0.981 0.000 0.865 66 T HN 0.466 nan 8.240 nan 0.000 0.435 67 F N 0.721 120.548 119.950 -0.205 0.000 2.317 67 F HA 0.146 4.673 4.527 0.000 0.000 0.293 67 F C 2.680 178.400 175.800 -0.132 0.000 1.085 67 F CA 0.112 58.020 58.000 -0.152 0.000 1.390 67 F CB -0.042 38.888 39.000 -0.118 0.000 1.077 67 F HN 0.063 nan 8.300 nan 0.000 0.517 68 Q N -0.046 119.756 119.800 0.004 0.000 2.352 68 Q HA 0.201 4.541 4.340 0.000 0.000 0.212 68 Q C 1.356 177.149 176.000 -0.344 0.000 0.888 68 Q CA 0.483 56.206 55.803 -0.133 0.000 0.934 68 Q CB 0.982 29.690 28.738 -0.051 0.000 1.093 68 Q HN 0.465 nan 8.270 nan 0.000 0.523 69 G N 1.137 109.783 108.800 -0.256 0.000 2.176 69 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 69 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 69 G C 0.334 175.103 174.900 -0.218 0.000 1.024 69 G CA 0.370 45.342 45.100 -0.213 0.000 0.755 69 G HN 0.431 nan 8.290 nan 0.000 0.507 70 H N -0.273 118.746 119.070 -0.085 0.000 2.547 70 H HA 0.036 4.592 4.556 0.000 0.000 0.272 70 H C 0.906 176.299 175.328 0.109 0.000 0.989 70 H CA 0.785 56.763 56.048 -0.117 0.000 1.214 70 H CB 0.233 29.643 29.762 -0.586 0.000 1.389 70 H HN 0.713 nan 8.280 nan 0.000 0.577 71 H N 2.113 121.215 119.070 0.054 0.000 2.923 71 H HA 0.087 4.643 4.556 0.000 0.000 0.251 71 H C 0.550 175.975 175.328 0.162 0.000 1.741 71 H CA -0.422 55.713 56.048 0.144 0.000 1.387 71 H CB 0.192 30.098 29.762 0.240 0.000 1.740 71 H HN 0.215 nan 8.280 nan 0.000 0.544 72 T N -0.403 114.242 114.554 0.151 0.000 2.788 72 T HA 0.035 4.385 4.350 0.000 0.000 0.287 72 T C -1.502 173.201 174.700 0.005 0.000 1.007 72 T CA -1.832 60.305 62.100 0.061 0.000 1.005 72 T CB 1.216 70.080 68.868 -0.006 0.000 1.012 72 T HN 0.128 nan 8.240 nan 0.000 0.530 73 P HA -0.114 nan 4.420 nan 0.000 0.216 73 P C 1.655 178.913 177.300 -0.069 0.000 1.150 73 P CA 1.670 64.727 63.100 -0.072 0.000 0.843 73 P CB -0.329 31.338 31.700 -0.054 0.000 0.787 74 A N -0.872 121.903 122.820 -0.075 0.000 1.877 74 A HA -0.155 4.165 4.320 0.000 0.000 0.216 74 A C 2.333 179.939 177.584 0.037 0.000 1.186 74 A CA 1.793 53.802 52.037 -0.046 0.000 0.620 74 A CB -1.623 17.206 19.000 -0.286 0.000 0.822 74 A HN 0.032 nan 8.150 nan 0.000 0.443 75 V N -0.155 119.757 119.914 -0.003 0.000 2.343 75 V HA -0.288 3.832 4.120 0.000 0.000 0.247 75 V C 2.677 178.687 176.094 -0.140 0.000 1.051 75 V CA 2.233 64.531 62.300 -0.003 0.000 1.036 75 V CB -0.746 31.050 31.823 -0.046 0.000 0.654 75 V HN 0.701 nan 8.190 nan 0.000 0.451 76 Q N -0.467 119.236 119.800 -0.161 0.000 2.119 76 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 76 Q C 2.453 178.255 176.000 -0.329 0.000 0.972 76 Q CA 1.227 56.871 55.803 -0.265 0.000 0.847 76 Q CB -0.037 28.565 28.738 -0.227 0.000 0.903 76 Q HN 0.389 nan 8.270 nan 0.000 0.433 77 K N -0.278 120.007 120.400 -0.191 0.000 2.097 77 K HA -0.111 4.209 4.320 0.000 0.000 0.206 77 K C 1.897 178.386 176.600 -0.185 0.000 1.049 77 K CA 1.359 57.526 56.287 -0.201 0.000 0.933 77 K CB -0.506 31.952 32.500 -0.070 0.000 0.717 77 K HN 0.352 nan 8.250 nan 0.000 0.442 78 G N 1.136 109.932 108.800 -0.006 0.000 2.418 78 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 78 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 78 G C 1.693 176.611 174.900 0.030 0.000 1.158 78 G CA 0.490 45.668 45.100 0.130 0.000 0.771 78 G HN 0.234 nan 8.290 nan 0.000 0.545 79 L N -0.260 120.861 121.223 -0.171 0.000 2.131 79 L HA -0.025 4.315 4.340 0.000 0.000 0.210 79 L C 3.146 179.828 176.870 -0.314 0.000 1.092 79 L CA 0.792 55.474 54.840 -0.263 0.000 0.759 79 L CB -0.254 41.517 42.059 -0.480 0.000 0.903 79 L HN 0.148 nan 8.230 nan 0.000 0.435 80 R N -1.196 119.035 120.500 -0.447 0.000 2.073 80 R HA -0.186 4.154 4.340 0.000 0.000 0.234 80 R C 2.318 178.752 176.300 0.223 0.000 1.134 80 R CA 1.638 57.744 56.100 0.010 0.000 0.952 80 R CB -0.461 29.806 30.300 -0.055 0.000 0.850 80 R HN 0.226 nan 8.270 nan 0.000 0.433 81 Y N 0.052 120.438 120.300 0.144 0.000 2.181 81 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 81 Y C 2.595 178.596 175.900 0.168 0.000 1.146 81 Y CA 1.318 59.497 58.100 0.132 0.000 1.164 81 Y CB -1.073 37.432 38.460 0.075 0.000 0.982 81 Y HN 0.171 nan 8.280 nan 0.000 0.515 82 G N -0.566 108.427 108.800 0.323 0.000 2.446 82 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 82 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 82 G C 1.713 176.823 174.900 0.350 0.000 1.168 82 G CA 1.338 46.604 45.100 0.276 0.000 0.771 82 G HN 0.299 nan 8.290 nan 0.000 0.551 83 M N 0.440 120.310 119.600 0.450 0.000 2.132 83 M HA 0.185 4.665 4.480 0.000 0.000 0.263 83 M C 2.358 178.976 176.300 0.530 0.000 1.065 83 M CA 1.036 56.678 55.300 0.569 0.000 1.122 83 M CB -0.392 32.668 32.600 0.767 0.000 1.365 83 M HN 0.253 nan 8.290 nan 0.000 0.411 84 I N -0.707 120.128 120.570 0.443 0.000 2.179 84 I HA -0.334 3.836 4.170 0.000 0.000 0.242 84 I C 2.088 178.317 176.117 0.187 0.000 1.088 84 I CA 1.235 62.674 61.300 0.231 0.000 1.357 84 I CB -0.519 37.554 38.000 0.121 0.000 1.051 84 I HN 0.278 nan 8.210 nan 0.000 0.409 85 L N -0.468 120.890 121.223 0.224 0.000 2.046 85 L HA -0.231 4.109 4.340 0.000 0.000 0.208 85 L C 2.563 179.539 176.870 0.178 0.000 1.077 85 L CA 1.251 56.193 54.840 0.169 0.000 0.747 85 L CB -0.642 41.519 42.059 0.171 0.000 0.896 85 L HN 0.202 nan 8.230 nan 0.000 0.432 86 F N 0.949 120.968 119.950 0.115 0.000 2.102 86 F HA -0.225 4.302 4.527 0.000 0.000 0.298 86 F C 2.264 178.093 175.800 0.048 0.000 1.105 86 F CA 1.463 59.521 58.000 0.097 0.000 1.239 86 F CB -0.248 38.833 39.000 0.135 0.000 0.991 86 F HN -0.111 nan 8.300 nan 0.000 0.474 87 I N 0.009 120.537 120.570 -0.071 0.000 2.286 87 I HA -0.324 3.846 4.170 0.000 0.000 0.248 87 I C 2.407 178.313 176.117 -0.353 0.000 1.115 87 I CA 1.336 62.418 61.300 -0.363 0.000 1.392 87 I CB -0.462 37.455 38.000 -0.139 0.000 1.065 87 I HN 0.170 nan 8.210 nan 0.000 0.418 88 I N 0.491 120.978 120.570 -0.138 0.000 2.226 88 I HA -0.315 3.855 4.170 0.000 0.000 0.245 88 I C 2.772 178.839 176.117 -0.083 0.000 1.100 88 I CA 1.811 63.063 61.300 -0.079 0.000 1.374 88 I CB -0.383 37.608 38.000 -0.016 0.000 1.057 88 I HN 0.333 nan 8.210 nan 0.000 0.413 89 S N 0.221 115.855 115.700 -0.109 0.000 2.399 89 S HA -0.157 4.313 4.470 0.000 0.000 0.231 89 S C 1.799 176.343 174.600 -0.093 0.000 1.022 89 S CA 0.890 59.040 58.200 -0.082 0.000 0.983 89 S CB -0.319 62.841 63.200 -0.067 0.000 0.803 89 S HN 0.412 nan 8.310 nan 0.000 0.480 90 E N 1.021 121.078 120.200 -0.238 0.000 2.107 90 E HA -0.010 4.340 4.350 0.000 0.000 0.191 90 E C 2.305 179.055 176.600 0.250 0.000 0.982 90 E CA 0.963 57.309 56.400 -0.090 0.000 0.809 90 E CB -0.447 28.996 29.700 -0.429 0.000 0.756 90 E HN 0.478 nan 8.360 nan 0.000 0.459 91 V N 1.861 121.851 119.914 0.126 0.000 2.343 91 V HA -0.225 3.895 4.120 0.000 0.000 0.247 91 V C 2.428 178.658 176.094 0.227 0.000 1.051 91 V CA 1.155 63.617 62.300 0.271 0.000 1.036 91 V CB -0.379 31.509 31.823 0.108 0.000 0.654 91 V HN 0.257 nan 8.190 nan 0.000 0.451 92 L N -1.156 120.149 121.223 0.136 0.000 2.141 92 L HA -0.148 4.192 4.340 0.000 0.000 0.209 92 L C 2.315 179.277 176.870 0.155 0.000 1.094 92 L CA 2.026 56.937 54.840 0.117 0.000 0.763 92 L CB -1.194 40.908 42.059 0.072 0.000 0.908 92 L HN 0.403 nan 8.230 nan 0.000 0.437 93 F N 0.393 120.334 119.950 -0.016 0.000 2.102 93 F HA -0.223 4.304 4.527 0.000 0.000 0.298 93 F C 2.371 178.096 175.800 -0.125 0.000 1.105 93 F CA 1.360 59.275 58.000 -0.142 0.000 1.239 93 F CB -0.639 38.246 39.000 -0.192 0.000 0.991 93 F HN -0.077 nan 8.300 nan 0.000 0.474 94 F N 0.276 120.336 119.950 0.183 0.000 2.216 94 F HA -0.185 4.342 4.527 0.000 0.000 0.300 94 F C 2.469 178.470 175.800 0.336 0.000 1.085 94 F CA 1.748 59.912 58.000 0.273 0.000 1.326 94 F CB -1.004 38.222 39.000 0.377 0.000 1.027 94 F HN -0.121 nan 8.300 nan 0.000 0.497 95 T N -0.684 114.085 114.554 0.357 0.000 2.759 95 T HA -0.187 4.163 4.350 0.000 0.000 0.269 95 T C 2.323 177.187 174.700 0.273 0.000 1.042 95 T CA 1.414 63.686 62.100 0.286 0.000 1.140 95 T CB -0.952 68.001 68.868 0.141 0.000 0.864 95 T HN 0.469 nan 8.240 nan 0.000 0.455 96 G N 0.345 109.158 108.800 0.022 0.000 2.422 96 G HA2 -0.133 3.828 3.960 0.000 0.000 0.218 96 G HA3 -0.133 3.828 3.960 0.000 0.000 0.218 96 G C 1.189 175.974 174.900 -0.191 0.000 1.146 96 G CA 0.354 45.367 45.100 -0.145 0.000 0.769 96 G HN 0.441 nan 8.290 nan 0.000 0.547 97 F N -0.050 119.889 119.950 -0.019 0.000 2.206 97 F HA 0.215 4.742 4.527 0.000 0.000 0.298 97 F C 2.255 178.078 175.800 0.038 0.000 1.090 97 F CA 0.227 58.189 58.000 -0.063 0.000 1.323 97 F CB -0.592 38.288 39.000 -0.200 0.000 1.028 97 F HN 0.066 nan 8.300 nan 0.000 0.492 98 F N -1.626 118.524 119.950 0.334 0.000 2.186 98 F HA -0.210 4.317 4.527 0.000 0.000 0.299 98 F C 2.273 178.349 175.800 0.459 0.000 1.090 98 F CA 1.005 59.216 58.000 0.352 0.000 1.307 98 F CB -0.738 38.440 39.000 0.296 0.000 1.019 98 F HN 0.047 nan 8.300 nan 0.000 0.489 99 W N 1.298 122.793 121.300 0.326 0.000 2.355 99 W HA -0.160 4.500 4.660 0.000 0.000 0.309 99 W C 2.386 179.006 176.519 0.168 0.000 1.206 99 W CA 1.880 59.352 57.345 0.211 0.000 1.284 99 W CB -1.051 28.457 29.460 0.080 0.000 1.145 99 W HN -0.008 nan 8.180 nan 0.000 0.502 100 A N 0.044 123.069 122.820 0.342 0.000 1.908 100 A HA -0.234 4.086 4.320 0.000 0.000 0.218 100 A C 2.036 179.733 177.584 0.188 0.000 1.181 100 A CA 1.767 53.909 52.037 0.176 0.000 0.627 100 A CB -1.580 17.481 19.000 0.102 0.000 0.818 100 A HN 0.341 nan 8.150 nan 0.000 0.445 101 F N -0.585 119.400 119.950 0.057 0.000 2.075 101 F HA -0.195 4.332 4.527 0.000 0.000 0.297 101 F C 2.122 177.804 175.800 -0.196 0.000 1.113 101 F CA 1.751 59.671 58.000 -0.133 0.000 1.218 101 F CB -0.678 38.149 39.000 -0.288 0.000 0.984 101 F HN 0.312 nan 8.300 nan 0.000 0.472 102 Y N -0.978 119.199 120.300 -0.204 0.000 2.293 102 Y HA -0.225 4.325 4.550 0.000 0.000 0.291 102 Y C 2.674 178.432 175.900 -0.236 0.000 1.137 102 Y CA 1.733 59.634 58.100 -0.331 0.000 1.202 102 Y CB -0.792 37.595 38.460 -0.121 0.000 0.990 102 Y HN 0.278 nan 8.280 nan 0.000 0.537 103 H N -0.631 118.469 119.070 0.051 0.000 2.321 103 H HA -0.150 4.406 4.556 0.000 0.000 0.300 103 H C 2.239 177.511 175.328 -0.093 0.000 1.087 103 H CA 2.076 58.155 56.048 0.052 0.000 1.319 103 H CB -0.019 29.835 29.762 0.153 0.000 1.379 103 H HN 0.106 nan 8.280 nan 0.000 0.501 104 S N -0.650 114.997 115.700 -0.088 0.000 2.357 104 S HA -0.172 4.298 4.470 0.000 0.000 0.221 104 S C 2.375 176.661 174.600 -0.524 0.000 1.031 104 S CA 1.111 59.199 58.200 -0.186 0.000 0.982 104 S CB -0.333 62.790 63.200 -0.128 0.000 0.853 104 S HN 0.705 nan 8.310 nan 0.000 0.458 105 S N 1.783 116.837 115.700 -1.076 0.000 2.406 105 S HA 0.129 4.599 4.470 0.000 0.000 0.228 105 S C 1.742 176.005 174.600 -0.562 0.000 1.020 105 S CA 0.528 57.821 58.200 -1.511 0.000 0.965 105 S CB -0.582 61.275 63.200 -2.238 0.000 0.798 105 S HN 0.392 nan 8.310 nan 0.000 0.488 106 L N 0.794 121.845 121.223 -0.287 0.000 2.395 106 L HA 0.288 4.628 4.340 0.000 0.000 0.218 106 L C 1.350 178.166 176.870 -0.090 0.000 1.130 106 L CA 0.730 55.526 54.840 -0.073 0.000 0.826 106 L CB -0.210 41.832 42.059 -0.028 0.000 0.941 106 L HN 0.485 nan 8.230 nan 0.000 0.451 107 A N -0.090 122.646 122.820 -0.141 0.000 3.317 107 A HA 0.489 4.809 4.320 0.000 0.000 0.307 107 A C -2.493 175.065 177.584 -0.043 0.000 1.003 107 A CA -0.998 50.983 52.037 -0.094 0.000 0.882 107 A CB -0.259 18.650 19.000 -0.152 0.000 1.136 107 A HN -0.108 nan 8.150 nan 0.000 0.488 108 P HA 0.171 nan 4.420 nan 0.000 0.263 108 P C 0.750 178.096 177.300 0.076 0.000 1.195 108 P CA 0.589 63.761 63.100 0.121 0.000 0.762 108 P CB 0.768 32.581 31.700 0.189 0.000 0.799 109 T N 1.306 115.910 114.554 0.084 0.000 2.849 109 T HA 0.244 4.594 4.350 0.000 0.000 0.284 109 T C -1.796 172.931 174.700 0.044 0.000 1.004 109 T CA -1.803 60.330 62.100 0.056 0.000 1.021 109 T CB 0.341 69.246 68.868 0.061 0.000 1.013 109 T HN 0.106 nan 8.240 nan 0.000 0.527 110 P HA -0.057 nan 4.420 nan 0.000 0.218 110 P C 1.115 178.422 177.300 0.012 0.000 1.148 110 P CA 0.966 64.076 63.100 0.016 0.000 0.822 110 P CB -0.005 31.703 31.700 0.012 0.000 0.784 111 E N -0.938 119.273 120.200 0.019 0.000 2.265 111 E HA -0.090 4.260 4.350 0.000 0.000 0.196 111 E C 1.572 178.172 176.600 0.001 0.000 0.996 111 E CA 0.784 57.190 56.400 0.011 0.000 0.832 111 E CB -0.647 29.064 29.700 0.019 0.000 0.756 111 E HN 0.290 nan 8.360 nan 0.000 0.491 112 L N -1.439 119.790 121.223 0.011 0.000 2.567 112 L HA 0.242 4.582 4.340 0.000 0.000 0.225 112 L C 1.241 178.087 176.870 -0.041 0.000 1.119 112 L CA 0.411 55.241 54.840 -0.016 0.000 0.871 112 L CB 0.124 42.202 42.059 0.033 0.000 1.036 112 L HN 0.339 nan 8.230 nan 0.000 0.459 113 G N -0.522 108.265 108.800 -0.020 0.000 2.148 113 G HA2 -0.167 3.793 3.960 0.000 0.000 0.203 113 G HA3 -0.167 3.793 3.960 0.000 0.000 0.203 113 G C 0.844 175.738 174.900 -0.010 0.000 0.993 113 G CA -0.091 44.993 45.100 -0.027 0.000 0.661 113 G HN 0.537 nan 8.290 nan 0.000 0.518 114 G N -1.393 107.413 108.800 0.011 0.000 2.225 114 G HA2 0.047 4.007 3.960 0.000 0.000 0.267 114 G HA3 0.047 4.007 3.960 0.000 0.000 0.267 114 G C 1.066 175.985 174.900 0.033 0.000 1.024 114 G CA 1.410 46.525 45.100 0.025 0.000 0.784 114 G HN 2.474 nan 8.290 nan 0.000 0.507 115 C N -3.280 116.045 119.300 0.042 0.000 3.241 115 C HA 0.901 5.361 4.460 0.000 0.000 0.312 115 C C -0.485 174.571 174.990 0.111 0.000 1.350 115 C CA -1.724 57.324 59.018 0.051 0.000 1.415 115 C CB 2.013 29.746 27.740 -0.013 0.000 1.770 115 C HN 0.841 nan 8.230 nan 0.000 0.466 116 W N 2.856 124.095 121.300 -0.101 0.000 2.781 116 W HA 0.554 5.214 4.660 0.000 0.000 0.333 116 W C -2.518 173.912 176.519 -0.148 0.000 1.047 116 W CA -1.486 55.790 57.345 -0.114 0.000 1.236 116 W CB 1.945 31.328 29.460 -0.128 0.000 1.394 116 W HN 0.841 nan 8.180 nan 0.000 0.466 117 P HA 0.235 nan 4.420 nan 0.000 0.272 117 P C -2.584 174.295 177.300 -0.701 0.000 1.230 117 P CA -0.914 61.550 63.100 -1.059 0.000 0.788 117 P CB 0.153 31.294 31.700 -0.931 0.000 0.949 118 P HA 0.036 nan 4.420 nan 0.000 0.269 118 P C -0.127 176.938 177.300 -0.391 0.000 1.217 118 P CA 0.298 63.135 63.100 -0.437 0.000 0.783 118 P CB -0.025 31.431 31.700 -0.408 0.000 0.898 119 T N 1.600 116.002 114.554 -0.253 0.000 2.928 119 T HA 0.320 4.670 4.350 0.000 0.000 0.305 119 T C 1.393 175.930 174.700 -0.272 0.000 1.035 119 T CA 1.425 63.391 62.100 -0.222 0.000 1.145 119 T CB -0.395 68.392 68.868 -0.135 0.000 0.963 119 T HN 0.830 nan 8.240 nan 0.000 0.545 120 G N 2.510 111.115 108.800 -0.326 0.000 2.175 120 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 120 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 120 G C 0.095 174.642 174.900 -0.588 0.000 0.982 120 G CA -0.545 44.338 45.100 -0.361 0.000 0.641 120 G HN 0.626 nan 8.290 nan 0.000 0.527 121 I N 2.280 122.419 120.570 -0.719 0.000 2.321 121 I HA 0.385 4.555 4.170 0.000 0.000 0.291 121 I C -0.342 175.232 176.117 -0.906 0.000 0.998 121 I CA -0.778 60.026 61.300 -0.828 0.000 1.227 121 I CB 1.109 38.475 38.000 -1.056 0.000 1.368 121 I HN 0.079 nan 8.210 nan 0.000 0.466 122 H N 6.358 125.246 119.070 -0.304 0.000 2.697 122 H HA 0.367 4.923 4.556 0.000 0.000 0.270 122 H C -2.242 173.000 175.328 -0.144 0.000 1.188 122 H CA -2.007 53.926 56.048 -0.191 0.000 1.322 122 H CB 0.703 30.413 29.762 -0.086 0.000 1.405 122 H HN 0.262 nan 8.280 nan 0.000 0.502 123 P HA -0.007 nan 4.420 nan 0.000 0.269 123 P C 0.532 177.914 177.300 0.137 0.000 1.217 123 P CA -0.278 62.761 63.100 -0.101 0.000 0.783 123 P CB 1.043 32.687 31.700 -0.093 0.000 0.898 124 L N 1.508 122.883 121.223 0.254 0.000 2.464 124 L HA 0.155 4.495 4.340 0.000 0.000 0.264 124 L C 1.121 178.126 176.870 0.225 0.000 1.199 124 L CA -0.283 54.716 54.840 0.265 0.000 0.818 124 L CB -0.070 42.215 42.059 0.377 0.000 1.102 124 L HN 0.397 nan 8.230 nan 0.000 0.473 125 N N 2.697 121.506 118.700 0.182 0.000 2.411 125 N HA 0.122 4.862 4.740 0.000 0.000 0.259 125 N C -1.675 173.942 175.510 0.179 0.000 1.103 125 N CA -1.943 51.194 53.050 0.144 0.000 0.954 125 N CB 1.170 39.714 38.487 0.096 0.000 1.085 125 N HN 0.288 nan 8.380 nan 0.000 0.485 126 P HA -0.100 nan 4.420 nan 0.000 0.225 126 P C 0.893 178.282 177.300 0.148 0.000 1.148 126 P CA 0.543 63.747 63.100 0.174 0.000 0.779 126 P CB 0.490 32.196 31.700 0.010 0.000 0.780 127 L N -0.676 120.588 121.223 0.068 0.000 2.591 127 L HA 0.189 4.529 4.340 0.000 0.000 0.228 127 L C 1.689 178.585 176.870 0.043 0.000 1.133 127 L CA 0.794 55.653 54.840 0.031 0.000 0.880 127 L CB -1.095 40.961 42.059 -0.005 0.000 1.033 127 L HN 0.057 nan 8.230 nan 0.000 0.450 128 E N -0.869 119.375 120.200 0.073 0.000 3.536 128 E HA 0.083 4.433 4.350 0.000 0.000 0.381 128 E C 1.731 178.359 176.600 0.045 0.000 0.471 128 E CA -0.094 56.340 56.400 0.057 0.000 2.090 128 E CB 0.242 29.981 29.700 0.066 0.000 2.208 128 E HN -0.144 nan 8.360 nan 0.000 0.475 129 V N 1.930 121.875 119.914 0.051 0.000 2.392 129 V HA -0.165 3.955 4.120 0.000 0.000 0.249 129 V C -1.179 174.908 176.094 -0.013 0.000 1.059 129 V CA 1.899 64.197 62.300 -0.003 0.000 1.051 129 V CB -1.452 30.366 31.823 -0.007 0.000 0.658 129 V HN 0.325 nan 8.190 nan 0.000 0.455 130 P HA -0.139 nan 4.420 nan 0.000 0.218 130 P C 1.867 179.216 177.300 0.083 0.000 1.148 130 P CA 1.090 64.261 63.100 0.118 0.000 0.822 130 P CB -0.001 31.800 31.700 0.169 0.000 0.784 131 L N -1.042 120.201 121.223 0.032 0.000 2.131 131 L HA -0.041 4.299 4.340 0.000 0.000 0.206 131 L C 2.026 178.816 176.870 -0.133 0.000 1.087 131 L CA 1.471 56.233 54.840 -0.131 0.000 0.767 131 L CB -1.444 40.584 42.059 -0.053 0.000 0.917 131 L HN -0.134 nan 8.230 nan 0.000 0.441 132 L N 0.094 121.260 121.223 -0.095 0.000 2.012 132 L HA -0.212 4.128 4.340 0.000 0.000 0.210 132 L C 2.214 178.972 176.870 -0.186 0.000 1.073 132 L CA 1.787 56.555 54.840 -0.119 0.000 0.748 132 L CB -1.209 40.775 42.059 -0.125 0.000 0.891 132 L HN 0.332 nan 8.230 nan 0.000 0.431 133 N N -0.711 117.837 118.700 -0.252 0.000 2.137 133 N HA -0.171 4.569 4.740 0.000 0.000 0.190 133 N C 1.717 177.070 175.510 -0.262 0.000 1.017 133 N CA 1.929 54.757 53.050 -0.371 0.000 0.859 133 N CB -0.589 37.497 38.487 -0.668 0.000 1.002 133 N HN 0.473 nan 8.380 nan 0.000 0.428 134 T N 0.050 114.544 114.554 -0.099 0.000 2.777 134 T HA -0.114 4.236 4.350 0.000 0.000 0.266 134 T C 2.161 176.822 174.700 -0.066 0.000 1.040 134 T CA 1.597 63.702 62.100 0.008 0.000 1.141 134 T CB -0.363 68.364 68.868 -0.235 0.000 0.868 134 T HN 0.472 nan 8.240 nan 0.000 0.444 135 S N 1.236 116.886 115.700 -0.085 0.000 2.402 135 S HA -0.069 4.401 4.470 0.000 0.000 0.229 135 S C 2.165 176.764 174.600 -0.002 0.000 1.021 135 S CA 0.825 59.003 58.200 -0.037 0.000 0.974 135 S CB -0.856 62.328 63.200 -0.028 0.000 0.800 135 S HN 0.280 nan 8.310 nan 0.000 0.484 136 V N 2.115 122.019 119.914 -0.018 0.000 2.295 136 V HA -0.101 4.019 4.120 0.000 0.000 0.246 136 V C 2.620 178.740 176.094 0.043 0.000 1.049 136 V CA 1.874 64.198 62.300 0.041 0.000 1.024 136 V CB -0.773 31.053 31.823 0.004 0.000 0.648 136 V HN 0.484 nan 8.190 nan 0.000 0.447 137 L N -0.954 120.238 121.223 -0.052 0.000 2.093 137 L HA -0.133 4.207 4.340 0.000 0.000 0.208 137 L C 2.399 179.265 176.870 -0.007 0.000 1.085 137 L CA 1.316 56.093 54.840 -0.105 0.000 0.755 137 L CB -0.451 41.404 42.059 -0.339 0.000 0.904 137 L HN 0.308 nan 8.230 nan 0.000 0.435 138 L N -0.324 120.905 121.223 0.010 0.000 2.046 138 L HA -0.198 4.142 4.340 0.000 0.000 0.208 138 L C 2.866 179.791 176.870 0.091 0.000 1.077 138 L CA 1.174 56.043 54.840 0.048 0.000 0.747 138 L CB -0.657 41.419 42.059 0.029 0.000 0.896 138 L HN 0.240 nan 8.230 nan 0.000 0.432 139 A N 0.034 122.907 122.820 0.089 0.000 1.933 139 A HA -0.212 4.108 4.320 0.000 0.000 0.218 139 A C 2.505 180.188 177.584 0.165 0.000 1.175 139 A CA 1.907 54.013 52.037 0.115 0.000 0.628 139 A CB -0.655 18.407 19.000 0.103 0.000 0.814 139 A HN 0.526 nan 8.150 nan 0.000 0.444 140 S N -0.543 115.277 115.700 0.199 0.000 2.447 140 S HA 0.053 4.523 4.470 0.000 0.000 0.233 140 S C 1.923 176.730 174.600 0.345 0.000 1.006 140 S CA 1.191 59.559 58.200 0.280 0.000 0.957 140 S CB -0.847 62.618 63.200 0.442 0.000 0.773 140 S HN 0.630 nan 8.310 nan 0.000 0.507 141 G N 1.278 110.265 108.800 0.311 0.000 2.422 141 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 141 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 141 G C 1.369 176.470 174.900 0.336 0.000 1.140 141 G CA 0.892 46.210 45.100 0.365 0.000 0.775 141 G HN 0.485 nan 8.290 nan 0.000 0.545 142 V N 1.850 121.913 119.914 0.249 0.000 2.323 142 V HA -0.159 3.961 4.120 0.000 0.000 0.244 142 V C 3.231 179.500 176.094 0.292 0.000 1.041 142 V CA 2.210 64.650 62.300 0.233 0.000 1.025 142 V CB -0.427 31.494 31.823 0.163 0.000 0.656 142 V HN 0.578 nan 8.190 nan 0.000 0.451 143 S N 0.067 115.937 115.700 0.283 0.000 2.399 143 S HA -0.152 4.318 4.470 0.000 0.000 0.231 143 S C 2.039 176.788 174.600 0.248 0.000 1.022 143 S CA 1.632 60.031 58.200 0.331 0.000 0.983 143 S CB -0.629 62.720 63.200 0.248 0.000 0.803 143 S HN 0.533 nan 8.310 nan 0.000 0.480 144 I N 1.639 122.331 120.570 0.203 0.000 2.546 144 I HA -0.133 4.037 4.170 0.000 0.000 0.255 144 I C 1.981 178.277 176.117 0.297 0.000 1.163 144 I CA 1.251 62.644 61.300 0.155 0.000 1.457 144 I CB -0.334 37.669 38.000 0.005 0.000 1.092 144 I HN 0.321 nan 8.210 nan 0.000 0.434 145 T N 0.045 114.823 114.554 0.373 0.000 2.857 145 T HA -0.212 4.138 4.350 0.000 0.000 0.266 145 T C 1.300 176.318 174.700 0.530 0.000 1.048 145 T CA 1.261 63.642 62.100 0.469 0.000 1.139 145 T CB -0.417 68.709 68.868 0.429 0.000 0.874 145 T HN 0.608 nan 8.240 nan 0.000 0.455 146 W N 2.801 124.242 121.300 0.236 0.000 2.355 146 W HA 0.009 4.669 4.660 0.000 0.000 0.309 146 W C 2.496 179.107 176.519 0.152 0.000 1.206 146 W CA 0.673 58.116 57.345 0.164 0.000 1.284 146 W CB -1.141 28.372 29.460 0.089 0.000 1.145 146 W HN 0.248 nan 8.180 nan 0.000 0.502 147 A N -0.221 122.562 122.820 -0.061 0.000 1.917 147 A HA -0.318 4.002 4.320 0.000 0.000 0.219 147 A C 2.230 179.700 177.584 -0.189 0.000 1.182 147 A CA 2.087 53.968 52.037 -0.260 0.000 0.633 147 A CB -1.653 17.275 19.000 -0.119 0.000 0.819 147 A HN 0.674 nan 8.150 nan 0.000 0.448 148 H N -1.736 117.323 119.070 -0.019 0.000 2.321 148 H HA -0.178 4.378 4.556 0.000 0.000 0.300 148 H C 2.071 177.279 175.328 -0.200 0.000 1.087 148 H CA 1.690 57.677 56.048 -0.102 0.000 1.319 148 H CB -0.165 29.713 29.762 0.194 0.000 1.379 148 H HN 0.653 nan 8.280 nan 0.000 0.501 149 H N -0.307 118.723 119.070 -0.067 0.000 2.421 149 H HA -0.069 4.487 4.556 0.000 0.000 0.298 149 H C 2.541 177.823 175.328 -0.077 0.000 1.087 149 H CA 1.230 57.222 56.048 -0.094 0.000 1.330 149 H CB 0.183 29.980 29.762 0.058 0.000 1.388 149 H HN 0.333 nan 8.280 nan 0.000 0.526 150 S N 0.763 116.490 115.700 0.045 0.000 2.368 150 S HA -0.113 4.357 4.470 0.000 0.000 0.225 150 S C 2.247 176.767 174.600 -0.133 0.000 1.030 150 S CA 0.727 58.927 58.200 0.000 0.000 0.999 150 S CB -0.296 62.865 63.200 -0.064 0.000 0.844 150 S HN 0.165 nan 8.310 nan 0.000 0.459 151 L N 1.762 122.802 121.223 -0.305 0.000 2.017 151 L HA 0.030 4.370 4.340 0.000 0.000 0.208 151 L C 2.111 178.819 176.870 -0.271 0.000 1.073 151 L CA 1.805 56.410 54.840 -0.392 0.000 0.745 151 L CB -0.617 40.991 42.059 -0.751 0.000 0.894 151 L HN 0.300 nan 8.230 nan 0.000 0.432 152 M N -1.118 118.309 119.600 -0.288 0.000 2.296 152 M HA -0.166 4.314 4.480 0.000 0.000 0.265 152 M C 1.596 177.866 176.300 -0.049 0.000 1.064 152 M CA 1.450 56.663 55.300 -0.144 0.000 1.109 152 M CB -0.307 32.156 32.600 -0.227 0.000 1.396 152 M HN 0.299 nan 8.290 nan 0.000 0.430 153 E N -0.168 120.009 120.200 -0.038 0.000 2.489 153 E HA 0.100 4.450 4.350 0.000 0.000 0.193 153 E C 0.973 177.581 176.600 0.013 0.000 1.057 153 E CA 0.221 56.630 56.400 0.015 0.000 0.866 153 E CB 0.139 29.870 29.700 0.053 0.000 0.916 153 E HN 0.655 nan 8.360 nan 0.000 0.500 154 G N 2.491 111.283 108.800 -0.013 0.000 2.147 154 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 154 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 154 G C -0.223 174.669 174.900 -0.012 0.000 1.005 154 G CA 0.270 45.367 45.100 -0.005 0.000 0.713 154 G HN 0.292 nan 8.290 nan 0.000 0.515 155 D N -0.065 120.323 120.400 -0.021 0.000 2.456 155 D HA 0.318 4.958 4.640 0.000 0.000 0.219 155 D C 1.497 177.740 176.300 -0.095 0.000 1.126 155 D CA -0.603 53.387 54.000 -0.016 0.000 0.890 155 D CB 0.482 41.337 40.800 0.090 0.000 1.025 155 D HN 0.377 nan 8.370 nan 0.000 0.511 156 R N 3.990 124.413 120.500 -0.129 0.000 2.066 156 R HA -0.127 4.213 4.340 0.000 0.000 0.232 156 R C 1.869 178.022 176.300 -0.244 0.000 1.131 156 R CA 1.131 57.106 56.100 -0.208 0.000 0.955 156 R CB 0.118 30.287 30.300 -0.217 0.000 0.851 156 R HN 0.270 nan 8.270 nan 0.000 0.432 157 K N -0.388 119.866 120.400 -0.244 0.000 2.009 157 K HA -0.208 4.112 4.320 0.000 0.000 0.210 157 K C 1.843 178.297 176.600 -0.244 0.000 1.049 157 K CA 2.128 58.246 56.287 -0.282 0.000 0.929 157 K CB -0.201 32.082 32.500 -0.362 0.000 0.714 157 K HN 0.463 nan 8.250 nan 0.000 0.440 158 H N -0.641 118.385 119.070 -0.075 0.000 2.462 158 H HA -0.057 4.499 4.556 0.000 0.000 0.292 158 H C 2.013 177.103 175.328 -0.396 0.000 1.049 158 H CA 1.000 56.994 56.048 -0.089 0.000 1.334 158 H CB 0.157 30.026 29.762 0.177 0.000 1.404 158 H HN 0.195 nan 8.280 nan 0.000 0.544 159 M N 0.739 120.193 119.600 -0.242 0.000 2.099 159 M HA -0.126 4.354 4.480 0.000 0.000 0.262 159 M C 1.870 177.970 176.300 -0.333 0.000 1.067 159 M CA 1.512 56.590 55.300 -0.369 0.000 1.124 159 M CB -0.441 31.944 32.600 -0.358 0.000 1.353 159 M HN 0.332 nan 8.290 nan 0.000 0.410 160 L N -0.281 120.778 121.223 -0.274 0.000 2.083 160 L HA -0.243 4.097 4.340 0.000 0.000 0.209 160 L C 2.631 179.512 176.870 0.018 0.000 1.083 160 L CA 1.391 56.120 54.840 -0.183 0.000 0.752 160 L CB -0.653 41.222 42.059 -0.307 0.000 0.899 160 L HN 0.440 nan 8.230 nan 0.000 0.433 161 Q N -0.198 119.543 119.800 -0.098 0.000 2.020 161 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 161 Q C 2.324 178.228 176.000 -0.159 0.000 0.982 161 Q CA 1.962 57.738 55.803 -0.045 0.000 0.838 161 Q CB -0.131 28.618 28.738 0.018 0.000 0.899 161 Q HN 0.522 nan 8.270 nan 0.000 0.423 162 A N 0.457 122.886 122.820 -0.652 0.000 1.902 162 A HA -0.176 4.144 4.320 0.000 0.000 0.217 162 A C 1.948 179.379 177.584 -0.255 0.000 1.181 162 A CA 1.293 52.874 52.037 -0.760 0.000 0.623 162 A CB -0.712 17.440 19.000 -1.413 0.000 0.818 162 A HN 0.477 nan 8.150 nan 0.000 0.443 163 L N -1.539 119.589 121.223 -0.158 0.000 2.093 163 L HA -0.030 4.310 4.340 0.000 0.000 0.208 163 L C 2.133 178.982 176.870 -0.035 0.000 1.085 163 L CA 1.971 56.794 54.840 -0.028 0.000 0.755 163 L CB -0.962 41.158 42.059 0.101 0.000 0.904 163 L HN 0.445 nan 8.230 nan 0.000 0.435 164 F N -0.049 119.846 119.950 -0.092 0.000 2.134 164 F HA -0.212 4.315 4.527 0.000 0.000 0.299 164 F C 2.236 177.923 175.800 -0.187 0.000 1.097 164 F CA 1.779 59.632 58.000 -0.245 0.000 1.264 164 F CB -0.268 38.633 39.000 -0.165 0.000 1.001 164 F HN 0.070 nan 8.300 nan 0.000 0.479 165 I N -0.304 120.203 120.570 -0.106 0.000 2.226 165 I HA -0.328 3.842 4.170 0.000 0.000 0.245 165 I C 2.221 178.229 176.117 -0.181 0.000 1.100 165 I CA 1.777 63.004 61.300 -0.121 0.000 1.374 165 I CB -0.770 37.288 38.000 0.096 0.000 1.057 165 I HN 0.162 nan 8.210 nan 0.000 0.413 166 T N 1.065 115.514 114.554 -0.175 0.000 2.708 166 T HA -0.143 4.207 4.350 0.000 0.000 0.266 166 T C 1.895 176.388 174.700 -0.344 0.000 1.037 166 T CA 1.444 63.415 62.100 -0.215 0.000 1.146 166 T CB -0.280 68.410 68.868 -0.297 0.000 0.865 166 T HN 0.247 nan 8.240 nan 0.000 0.435 167 I N 1.113 121.420 120.570 -0.437 0.000 2.226 167 I HA -0.173 3.997 4.170 0.000 0.000 0.245 167 I C 2.737 178.633 176.117 -0.369 0.000 1.100 167 I CA 1.110 62.137 61.300 -0.455 0.000 1.374 167 I CB -0.697 37.006 38.000 -0.495 0.000 1.057 167 I HN 0.236 nan 8.210 nan 0.000 0.413 168 T N 1.367 115.629 114.554 -0.486 0.000 2.720 168 T HA -0.156 4.194 4.350 0.000 0.000 0.268 168 T C 1.947 176.572 174.700 -0.124 0.000 1.037 168 T CA 1.343 63.211 62.100 -0.387 0.000 1.144 168 T CB -0.346 68.207 68.868 -0.526 0.000 0.864 168 T HN 0.237 nan 8.240 nan 0.000 0.444 169 L N 0.561 121.747 121.223 -0.062 0.000 2.046 169 L HA -0.009 4.331 4.340 0.000 0.000 0.208 169 L C 3.008 179.997 176.870 0.198 0.000 1.077 169 L CA 1.330 56.243 54.840 0.122 0.000 0.747 169 L CB -0.912 41.225 42.059 0.130 0.000 0.896 169 L HN 0.359 nan 8.230 nan 0.000 0.432 170 G N -0.620 108.269 108.800 0.149 0.000 2.418 170 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 170 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 170 G C 1.589 176.614 174.900 0.210 0.000 1.158 170 G CA 0.846 46.111 45.100 0.274 0.000 0.771 170 G HN 0.189 nan 8.290 nan 0.000 0.545 171 V N -0.147 119.825 119.914 0.097 0.000 2.358 171 V HA -0.172 3.948 4.120 0.000 0.000 0.246 171 V C 2.298 178.489 176.094 0.161 0.000 1.047 171 V CA 1.552 63.904 62.300 0.086 0.000 1.035 171 V CB -0.648 31.173 31.823 -0.004 0.000 0.658 171 V HN 0.449 nan 8.190 nan 0.000 0.452 172 Y N 0.434 120.741 120.300 0.011 0.000 2.128 172 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 172 Y C 2.301 178.207 175.900 0.011 0.000 1.154 172 Y CA 1.497 59.597 58.100 -0.000 0.000 1.149 172 Y CB -0.839 37.617 38.460 -0.008 0.000 0.976 172 Y HN 0.324 nan 8.280 nan 0.000 0.505 173 F N 0.351 120.238 119.950 -0.104 0.000 2.126 173 F HA -0.243 4.284 4.527 0.000 0.000 0.299 173 F C 2.212 177.891 175.800 -0.201 0.000 1.096 173 F CA 2.447 60.289 58.000 -0.264 0.000 1.255 173 F CB -0.603 38.252 39.000 -0.241 0.000 0.997 173 F HN -0.034 nan 8.300 nan 0.000 0.479 174 T N 1.757 116.423 114.554 0.187 0.000 2.708 174 T HA -0.191 4.159 4.350 0.000 0.000 0.266 174 T C 2.093 176.754 174.700 -0.065 0.000 1.037 174 T CA 1.847 64.001 62.100 0.091 0.000 1.146 174 T CB -0.580 68.373 68.868 0.141 0.000 0.865 174 T HN 0.258 nan 8.240 nan 0.000 0.435 175 L N 0.297 121.505 121.223 -0.024 0.000 2.083 175 L HA -0.045 4.295 4.340 0.000 0.000 0.209 175 L C 2.502 179.314 176.870 -0.097 0.000 1.083 175 L CA 1.077 55.903 54.840 -0.024 0.000 0.752 175 L CB -0.609 41.484 42.059 0.057 0.000 0.899 175 L HN 0.253 nan 8.230 nan 0.000 0.433 176 L N -0.775 120.319 121.223 -0.215 0.000 2.056 176 L HA -0.228 4.112 4.340 0.000 0.000 0.207 176 L C 2.665 179.358 176.870 -0.295 0.000 1.078 176 L CA 1.002 55.667 54.840 -0.291 0.000 0.749 176 L CB -0.343 41.406 42.059 -0.517 0.000 0.901 176 L HN 0.261 nan 8.230 nan 0.000 0.433 177 Q N -0.070 119.460 119.800 -0.451 0.000 2.119 177 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 177 Q C 2.205 178.006 176.000 -0.332 0.000 0.972 177 Q CA 1.783 57.314 55.803 -0.452 0.000 0.847 177 Q CB -0.180 28.179 28.738 -0.633 0.000 0.903 177 Q HN 0.443 nan 8.270 nan 0.000 0.433 178 A N -0.544 122.142 122.820 -0.223 0.000 1.877 178 A HA -0.191 4.129 4.320 0.000 0.000 0.216 178 A C 2.257 179.882 177.584 0.069 0.000 1.186 178 A CA 1.926 53.916 52.037 -0.079 0.000 0.620 178 A CB -1.169 17.812 19.000 -0.032 0.000 0.822 178 A HN 0.448 nan 8.150 nan 0.000 0.443 179 S N -0.735 114.989 115.700 0.040 0.000 2.368 179 S HA -0.184 4.286 4.470 0.000 0.000 0.225 179 S C 1.951 176.657 174.600 0.175 0.000 1.030 179 S CA 1.549 59.816 58.200 0.112 0.000 0.999 179 S CB -0.416 62.818 63.200 0.055 0.000 0.844 179 S HN 0.557 nan 8.310 nan 0.000 0.459 180 E N -0.152 120.132 120.200 0.140 0.000 2.085 180 E HA -0.126 4.224 4.350 0.000 0.000 0.194 180 E C 1.892 178.718 176.600 0.376 0.000 0.994 180 E CA 1.153 57.688 56.400 0.225 0.000 0.801 180 E CB -0.387 29.465 29.700 0.252 0.000 0.743 180 E HN 0.625 nan 8.360 nan 0.000 0.453 181 Y N -0.124 120.317 120.300 0.235 0.000 2.145 181 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 181 Y C 2.259 178.251 175.900 0.153 0.000 1.145 181 Y CA 0.783 59.061 58.100 0.297 0.000 1.148 181 Y CB -1.197 37.445 38.460 0.303 0.000 0.981 181 Y HN 0.200 nan 8.280 nan 0.000 0.507 182 Y N 0.926 121.352 120.300 0.210 0.000 2.224 182 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 182 Y C 2.158 178.081 175.900 0.038 0.000 1.146 182 Y CA 1.607 59.759 58.100 0.087 0.000 1.182 182 Y CB 0.116 38.617 38.460 0.068 0.000 0.983 182 Y HN 0.002 nan 8.280 nan 0.000 0.524 183 E N 0.811 121.015 120.200 0.006 0.000 2.216 183 E HA 0.026 4.376 4.350 0.000 0.000 0.192 183 E C 0.867 177.373 176.600 -0.156 0.000 0.988 183 E CA 0.667 57.015 56.400 -0.088 0.000 0.834 183 E CB -0.558 29.163 29.700 0.035 0.000 0.772 183 E HN 0.393 nan 8.360 nan 0.000 0.479 184 A N 3.534 126.251 122.820 -0.172 0.000 2.566 184 A HA 0.039 4.359 4.320 0.000 0.000 0.245 184 A C -1.089 176.237 177.584 -0.430 0.000 1.056 184 A CA -0.637 51.145 52.037 -0.425 0.000 0.757 184 A CB 0.064 18.664 19.000 -0.667 0.000 0.979 184 A HN -0.022 nan 8.150 nan 0.000 0.508 185 P HA 0.022 nan 4.420 nan 0.000 0.233 185 P C -0.027 177.222 177.300 -0.085 0.000 1.167 185 P CA 0.712 63.724 63.100 -0.147 0.000 0.770 185 P CB -0.161 31.538 31.700 -0.001 0.000 0.837 186 F N 0.038 119.971 119.950 -0.028 0.000 2.470 186 F HA 0.736 5.263 4.527 0.000 0.000 0.329 186 F C 0.413 176.289 175.800 0.128 0.000 1.072 186 F CA -1.090 56.912 58.000 0.003 0.000 0.989 186 F CB 0.507 39.475 39.000 -0.053 0.000 1.193 186 F HN -0.272 nan 8.300 nan 0.000 0.481 187 T N -0.901 113.818 114.554 0.276 0.000 2.883 187 T HA 0.406 4.756 4.350 0.000 0.000 0.284 187 T C 0.599 175.430 174.700 0.219 0.000 1.041 187 T CA -0.661 61.472 62.100 0.055 0.000 1.007 187 T CB 1.492 70.312 68.868 -0.080 0.000 1.220 187 T HN 0.922 nan 8.240 nan 0.000 0.552 188 I N 1.017 121.532 120.570 -0.090 0.000 2.614 188 I HA -0.094 4.076 4.170 0.000 0.000 0.258 188 I C 2.115 178.306 176.117 0.123 0.000 1.189 188 I CA 1.484 62.862 61.300 0.131 0.000 1.462 188 I CB -0.067 37.911 38.000 -0.037 0.000 1.092 188 I HN 0.820 nan 8.210 nan 0.000 0.442 189 S N -1.207 114.524 115.700 0.052 0.000 2.631 189 S HA 0.041 4.511 4.470 0.000 0.000 0.217 189 S C 0.475 175.114 174.600 0.064 0.000 0.958 189 S CA -0.222 58.002 58.200 0.040 0.000 0.920 189 S CB -0.373 62.824 63.200 -0.005 0.000 0.776 189 S HN 0.290 nan 8.310 nan 0.000 0.517 190 D N 2.896 123.367 120.400 0.118 0.000 2.713 190 D HA 0.485 5.125 4.640 0.000 0.000 0.229 190 D C 1.246 177.604 176.300 0.096 0.000 1.136 190 D CA 0.753 54.811 54.000 0.098 0.000 1.010 190 D CB -0.025 40.850 40.800 0.126 0.000 1.084 190 D HN 0.529 nan 8.370 nan 0.000 0.495 191 G N -0.158 108.689 108.800 0.079 0.000 2.641 191 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 191 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 191 G C 1.048 176.037 174.900 0.148 0.000 1.315 191 G CA -0.203 44.950 45.100 0.089 0.000 0.907 191 G HN 0.361 nan 8.290 nan 0.000 0.572 192 V N 0.035 120.057 119.914 0.181 0.000 2.759 192 V HA -0.014 4.106 4.120 0.000 0.000 0.256 192 V C 2.147 178.448 176.094 0.345 0.000 1.080 192 V CA 2.864 65.315 62.300 0.252 0.000 1.101 192 V CB -0.813 31.173 31.823 0.271 0.000 0.698 192 V HN 0.697 nan 8.190 nan 0.000 0.477 193 Y N 1.131 121.528 120.300 0.162 0.000 2.133 193 Y HA -0.013 4.537 4.550 0.000 0.000 0.287 193 Y C 2.308 178.249 175.900 0.069 0.000 1.134 193 Y CA 2.099 60.236 58.100 0.062 0.000 1.133 193 Y CB -0.694 37.498 38.460 -0.446 0.000 0.987 193 Y HN 0.242 nan 8.280 nan 0.000 0.502 194 G N -1.073 107.893 108.800 0.277 0.000 2.408 194 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 194 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 194 G C 1.769 176.889 174.900 0.367 0.000 1.150 194 G CA 0.965 46.298 45.100 0.389 0.000 0.776 194 G HN 0.440 nan 8.290 nan 0.000 0.542 195 S N 0.673 116.527 115.700 0.257 0.000 2.351 195 S HA -0.193 4.277 4.470 0.000 0.000 0.220 195 S C 2.787 177.499 174.600 0.187 0.000 1.035 195 S CA 2.258 60.589 58.200 0.218 0.000 1.031 195 S CB -0.802 62.506 63.200 0.180 0.000 0.928 195 S HN 0.716 nan 8.310 nan 0.000 0.433 196 T N 0.156 114.808 114.554 0.164 0.000 2.746 196 T HA -0.091 4.259 4.350 0.000 0.000 0.267 196 T C 1.594 176.270 174.700 -0.040 0.000 1.039 196 T CA 1.202 63.370 62.100 0.112 0.000 1.142 196 T CB -0.785 68.225 68.868 0.238 0.000 0.866 196 T HN 0.305 nan 8.240 nan 0.000 0.444 197 F N 1.260 121.046 119.950 -0.273 0.000 2.051 197 F HA 0.052 4.579 4.527 0.000 0.000 0.296 197 F C 1.908 177.494 175.800 -0.356 0.000 1.122 197 F CA 1.339 59.055 58.000 -0.472 0.000 1.201 197 F CB -0.376 38.193 39.000 -0.720 0.000 0.978 197 F HN 0.119 nan 8.300 nan 0.000 0.472 198 F N -0.700 119.378 119.950 0.212 0.000 2.259 198 F HA -0.132 4.395 4.527 0.000 0.000 0.298 198 F C 2.189 177.984 175.800 -0.008 0.000 1.088 198 F CA 0.972 59.014 58.000 0.070 0.000 1.358 198 F CB -0.652 38.362 39.000 0.023 0.000 1.040 198 F HN -0.207 nan 8.300 nan 0.000 0.505 199 V N -0.274 119.710 119.914 0.115 0.000 2.379 199 V HA -0.236 3.884 4.120 0.000 0.000 0.245 199 V C 2.487 178.492 176.094 -0.147 0.000 1.044 199 V CA 1.686 63.976 62.300 -0.018 0.000 1.036 199 V CB -1.162 30.667 31.823 0.010 0.000 0.664 199 V HN 0.328 nan 8.190 nan 0.000 0.453 200 A N 0.997 123.693 122.820 -0.208 0.000 1.855 200 A HA -0.215 4.105 4.320 0.000 0.000 0.215 200 A C 2.495 180.115 177.584 0.061 0.000 1.191 200 A CA 2.546 54.464 52.037 -0.199 0.000 0.613 200 A CB -1.102 17.702 19.000 -0.326 0.000 0.829 200 A HN 0.606 nan 8.150 nan 0.000 0.442 201 T N -2.893 111.641 114.554 -0.032 0.000 2.995 201 T HA 0.105 4.455 4.350 0.000 0.000 0.269 201 T C 1.798 176.751 174.700 0.422 0.000 1.091 201 T CA 1.448 63.669 62.100 0.201 0.000 1.128 201 T CB -0.551 68.331 68.868 0.024 0.000 0.891 201 T HN 0.390 nan 8.240 nan 0.000 0.492 202 G N 0.363 109.375 108.800 0.354 0.000 2.404 202 G HA2 -0.005 3.955 3.960 0.000 0.000 0.215 202 G HA3 -0.005 3.955 3.960 0.000 0.000 0.215 202 G C 1.166 176.214 174.900 0.247 0.000 1.174 202 G CA 0.251 45.559 45.100 0.345 0.000 0.780 202 G HN 0.458 nan 8.290 nan 0.000 0.537 203 F N 0.469 120.582 119.950 0.271 0.000 2.186 203 F HA 0.018 4.545 4.527 0.000 0.000 0.299 203 F C 2.433 178.648 175.800 0.691 0.000 1.090 203 F CA 1.235 59.468 58.000 0.389 0.000 1.307 203 F CB -0.417 38.645 39.000 0.103 0.000 1.019 203 F HN 0.260 nan 8.300 nan 0.000 0.489 204 H N -0.313 119.195 119.070 0.729 0.000 2.353 204 H HA -0.099 4.457 4.556 0.000 0.000 0.300 204 H C 2.378 177.955 175.328 0.415 0.000 1.090 204 H CA 1.528 57.877 56.048 0.503 0.000 1.327 204 H CB -0.511 29.402 29.762 0.252 0.000 1.383 204 H HN 0.321 nan 8.280 nan 0.000 0.508 205 G N 1.378 110.362 108.800 0.306 0.000 2.422 205 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 205 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 205 G C 1.848 176.857 174.900 0.181 0.000 1.146 205 G CA 0.779 46.010 45.100 0.218 0.000 0.769 205 G HN 0.427 nan 8.290 nan 0.000 0.547 206 L N 0.117 121.498 121.223 0.263 0.000 2.046 206 L HA -0.016 4.324 4.340 0.000 0.000 0.208 206 L C 2.568 179.569 176.870 0.219 0.000 1.077 206 L CA 2.125 57.103 54.840 0.231 0.000 0.747 206 L CB -0.766 41.453 42.059 0.267 0.000 0.896 206 L HN 0.303 nan 8.230 nan 0.000 0.432 207 H N -1.568 117.671 119.070 0.281 0.000 2.421 207 H HA -0.084 4.472 4.556 0.000 0.000 0.298 207 H C 2.200 177.639 175.328 0.185 0.000 1.087 207 H CA 1.651 57.891 56.048 0.320 0.000 1.330 207 H CB -0.312 29.657 29.762 0.344 0.000 1.388 207 H HN 0.225 nan 8.280 nan 0.000 0.526 208 V N 0.392 120.327 119.914 0.034 0.000 2.358 208 V HA -0.204 3.916 4.120 0.000 0.000 0.246 208 V C 2.270 178.508 176.094 0.240 0.000 1.047 208 V CA 1.642 63.943 62.300 0.001 0.000 1.035 208 V CB -0.410 31.275 31.823 -0.229 0.000 0.658 208 V HN 0.394 nan 8.190 nan 0.000 0.452 209 I N -0.389 120.294 120.570 0.189 0.000 2.226 209 I HA -0.240 3.930 4.170 0.000 0.000 0.245 209 I C 2.257 178.491 176.117 0.195 0.000 1.100 209 I CA 1.700 63.105 61.300 0.175 0.000 1.374 209 I CB -0.296 37.784 38.000 0.134 0.000 1.057 209 I HN 0.239 nan 8.210 nan 0.000 0.413 210 I N 0.668 121.375 120.570 0.227 0.000 2.179 210 I HA -0.202 3.968 4.170 0.000 0.000 0.242 210 I C 2.699 179.000 176.117 0.307 0.000 1.088 210 I CA 1.669 63.098 61.300 0.215 0.000 1.357 210 I CB -0.888 37.234 38.000 0.204 0.000 1.051 210 I HN 0.245 nan 8.210 nan 0.000 0.409 211 G N -0.102 109.030 108.800 0.553 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 1.767 176.878 174.900 0.353 0.000 1.158 211 G CA 0.990 46.519 45.100 0.714 0.000 0.771 211 G HN 0.353 nan 8.290 nan 0.000 0.545 212 S N 0.318 116.177 115.700 0.266 0.000 2.368 212 S HA -0.114 4.356 4.470 0.000 0.000 0.225 212 S C 2.562 177.165 174.600 0.004 0.000 1.030 212 S CA 1.708 59.889 58.200 -0.032 0.000 0.999 212 S CB -0.484 62.737 63.200 0.035 0.000 0.844 212 S HN 0.454 nan 8.310 nan 0.000 0.459 213 T N 2.225 116.838 114.554 0.099 0.000 2.720 213 T HA -0.065 4.285 4.350 0.000 0.000 0.268 213 T C 1.443 176.231 174.700 0.147 0.000 1.037 213 T CA 1.002 63.164 62.100 0.104 0.000 1.144 213 T CB -0.395 68.532 68.868 0.098 0.000 0.864 213 T HN 0.320 nan 8.240 nan 0.000 0.444 214 F N 1.855 121.761 119.950 -0.073 0.000 2.134 214 F HA 0.033 4.560 4.527 0.000 0.000 0.299 214 F C 1.950 177.677 175.800 -0.122 0.000 1.097 214 F CA 0.652 58.563 58.000 -0.148 0.000 1.264 214 F CB -0.972 37.907 39.000 -0.202 0.000 1.001 214 F HN 0.113 nan 8.300 nan 0.000 0.479 215 L N -0.500 120.684 121.223 -0.066 0.000 2.083 215 L HA -0.236 4.104 4.340 0.000 0.000 0.209 215 L C 2.519 179.365 176.870 -0.040 0.000 1.083 215 L CA 1.166 55.874 54.840 -0.220 0.000 0.752 215 L CB -0.625 41.174 42.059 -0.433 0.000 0.899 215 L HN 0.069 nan 8.230 nan 0.000 0.433 216 I N -1.034 119.545 120.570 0.015 0.000 2.315 216 I HA -0.248 3.922 4.170 0.000 0.000 0.248 216 I C 2.449 178.745 176.117 0.299 0.000 1.117 216 I CA 0.865 62.232 61.300 0.111 0.000 1.404 216 I CB -0.217 37.860 38.000 0.128 0.000 1.071 216 I HN -0.002 nan 8.210 nan 0.000 0.419 217 V N 0.298 120.372 119.914 0.267 0.000 2.287 217 V HA -0.344 3.776 4.120 0.000 0.000 0.248 217 V C 2.566 178.818 176.094 0.263 0.000 1.053 217 V CA 1.998 64.470 62.300 0.286 0.000 1.027 217 V CB -0.574 31.385 31.823 0.228 0.000 0.646 217 V HN 0.578 nan 8.190 nan 0.000 0.447 218 C N -0.808 118.635 119.300 0.238 0.000 2.425 218 C HA -0.151 4.309 4.460 0.000 0.000 0.277 218 C C 2.517 177.663 174.990 0.260 0.000 1.280 218 C CA 0.944 60.153 59.018 0.318 0.000 1.744 218 C CB -1.276 26.600 27.740 0.226 0.000 1.989 218 C HN 0.652 nan 8.230 nan 0.000 0.491 219 F N 0.872 120.822 119.950 -0.001 0.000 2.095 219 F HA -0.128 4.399 4.527 0.000 0.000 0.298 219 F C 1.967 177.619 175.800 -0.246 0.000 1.104 219 F CA 1.781 59.679 58.000 -0.170 0.000 1.232 219 F CB -0.481 38.330 39.000 -0.315 0.000 0.987 219 F HN 0.157 nan 8.300 nan 0.000 0.475 220 F N 0.567 120.577 119.950 0.100 0.000 2.234 220 F HA -0.058 4.469 4.527 0.000 0.000 0.299 220 F C 2.470 178.100 175.800 -0.283 0.000 1.087 220 F CA 1.298 59.265 58.000 -0.056 0.000 1.340 220 F CB -0.722 38.311 39.000 0.056 0.000 1.031 220 F HN -0.156 nan 8.300 nan 0.000 0.500 221 R N -0.343 120.038 120.500 -0.199 0.000 2.115 221 R HA -0.179 4.161 4.340 0.000 0.000 0.230 221 R C 2.113 177.968 176.300 -0.743 0.000 1.111 221 R CA 1.240 56.898 56.100 -0.738 0.000 0.976 221 R CB -0.418 29.451 30.300 -0.718 0.000 0.870 221 R HN 0.231 nan 8.270 nan 0.000 0.445 222 Q N 1.336 120.867 119.800 -0.450 0.000 2.079 222 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 222 Q C 1.909 177.596 176.000 -0.522 0.000 0.974 222 Q CA 1.449 57.034 55.803 -0.363 0.000 0.840 222 Q CB -0.287 28.303 28.738 -0.245 0.000 0.898 222 Q HN 0.318 nan 8.270 nan 0.000 0.430 223 L N 0.049 120.944 121.223 -0.547 0.000 2.127 223 L HA -0.169 4.171 4.340 0.000 0.000 0.211 223 L C 1.760 178.453 176.870 -0.294 0.000 1.089 223 L CA 1.449 56.000 54.840 -0.483 0.000 0.757 223 L CB -0.195 41.666 42.059 -0.331 0.000 0.899 223 L HN 0.193 nan 8.230 nan 0.000 0.434 224 K N -0.743 119.547 120.400 -0.182 0.000 2.417 224 K HA 0.060 4.380 4.320 0.000 0.000 0.196 224 K C -0.224 176.619 176.600 0.404 0.000 1.023 224 K CA -0.110 56.249 56.287 0.120 0.000 1.122 224 K CB 0.278 32.778 32.500 -0.000 0.000 0.850 224 K HN 0.022 nan 8.250 nan 0.000 0.521 225 F N -0.656 119.254 119.950 -0.066 0.000 2.988 225 F HA -0.319 4.208 4.527 0.000 0.000 0.287 225 F C 1.020 176.847 175.800 0.045 0.000 0.781 225 F CA 0.551 58.545 58.000 -0.011 0.000 1.221 225 F CB -2.754 36.255 39.000 0.017 0.000 1.392 225 F HN 0.415 nan 8.300 nan 0.000 0.425 226 H N -1.589 117.392 119.070 -0.148 0.000 2.353 226 H HA -0.070 4.486 4.556 0.000 0.000 0.300 226 H C 0.840 176.039 175.328 -0.217 0.000 1.090 226 H CA 0.849 56.728 56.048 -0.282 0.000 1.327 226 H CB 0.038 29.449 29.762 -0.586 0.000 1.383 226 H HN 0.082 nan 8.280 nan 0.000 0.508 227 F N 1.819 121.849 119.950 0.133 0.000 2.443 227 F HA 0.109 4.636 4.527 0.000 0.000 0.353 227 F C 1.164 177.021 175.800 0.095 0.000 1.101 227 F CA -0.688 57.369 58.000 0.094 0.000 1.226 227 F CB 0.650 39.661 39.000 0.019 0.000 1.140 227 F HN -0.054 nan 8.300 nan 0.000 0.557 228 T N -2.096 112.667 114.554 0.349 0.000 2.944 228 T HA 0.311 4.661 4.350 0.000 0.000 0.284 228 T C 1.061 175.935 174.700 0.289 0.000 1.010 228 T CA -0.217 62.031 62.100 0.245 0.000 1.025 228 T CB 1.338 70.323 68.868 0.195 0.000 1.079 228 T HN 0.548 nan 8.240 nan 0.000 0.516 229 S N 0.383 116.195 115.700 0.187 0.000 2.500 229 S HA -0.099 4.371 4.470 0.000 0.000 0.239 229 S C 1.384 176.139 174.600 0.259 0.000 0.989 229 S CA 0.711 59.005 58.200 0.157 0.000 0.951 229 S CB -0.534 62.715 63.200 0.082 0.000 0.759 229 S HN 0.772 nan 8.310 nan 0.000 0.523 230 N N 0.109 118.947 118.700 0.230 0.000 2.317 230 N HA 0.080 4.820 4.740 0.000 0.000 0.199 230 N C -0.639 174.855 175.510 -0.027 0.000 1.145 230 N CA 0.113 53.234 53.050 0.118 0.000 0.882 230 N CB 0.622 39.161 38.487 0.086 0.000 1.113 230 N HN 0.601 nan 8.380 nan 0.000 0.486 231 H N 0.438 119.490 119.070 -0.029 0.000 2.800 231 H HA 0.202 4.758 4.556 0.000 0.000 0.322 231 H C -0.713 174.641 175.328 0.043 0.000 0.979 231 H CA -0.422 55.581 56.048 -0.075 0.000 1.277 231 H CB 0.257 30.050 29.762 0.052 0.000 1.484 231 H HN 0.190 nan 8.280 nan 0.000 0.512 232 H N 4.361 123.680 119.070 0.414 0.000 3.225 232 H HA -0.048 4.508 4.556 0.000 0.000 0.205 232 H C -0.463 174.919 175.328 0.090 0.000 1.314 232 H CA -0.424 55.747 56.048 0.206 0.000 1.336 232 H CB -1.164 28.462 29.762 -0.227 0.000 2.276 232 H HN 0.566 nan 8.280 nan 0.000 0.535 233 F N 2.624 122.683 119.950 0.182 0.000 2.171 233 F HA -0.039 4.488 4.527 0.000 0.000 0.300 233 F C 2.304 178.098 175.800 -0.010 0.000 1.090 233 F CA 1.964 59.982 58.000 0.030 0.000 1.293 233 F CB 0.037 39.085 39.000 0.081 0.000 1.013 233 F HN 0.452 nan 8.300 nan 0.000 0.486 234 G N -0.158 108.646 108.800 0.008 0.000 2.440 234 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 234 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 234 G C 1.572 176.230 174.900 -0.402 0.000 1.154 234 G CA 0.958 46.037 45.100 -0.035 0.000 0.767 234 G HN 0.476 nan 8.290 nan 0.000 0.552 235 F N 1.463 121.062 119.950 -0.585 0.000 2.146 235 F HA 0.041 4.568 4.527 0.000 0.000 0.298 235 F C 2.660 178.001 175.800 -0.765 0.000 1.096 235 F CA 1.826 59.379 58.000 -0.744 0.000 1.275 235 F CB -0.088 38.345 39.000 -0.945 0.000 1.008 235 F HN 0.230 nan 8.300 nan 0.000 0.480 236 E N 0.228 119.949 120.200 -0.798 0.000 2.077 236 E HA -0.209 4.141 4.350 0.000 0.000 0.193 236 E C 2.376 178.049 176.600 -1.545 0.000 0.989 236 E CA 1.026 56.754 56.400 -1.120 0.000 0.800 236 E CB -0.426 28.710 29.700 -0.939 0.000 0.746 236 E HN 0.508 nan 8.360 nan 0.000 0.452 237 A N 1.579 123.501 122.820 -1.497 0.000 1.898 237 A HA -0.083 4.237 4.320 0.000 0.000 0.216 237 A C 2.415 179.653 177.584 -0.576 0.000 1.181 237 A CA 1.621 53.083 52.037 -0.960 0.000 0.620 237 A CB -0.578 18.040 19.000 -0.637 0.000 0.819 237 A HN 0.285 nan 8.150 nan 0.000 0.442 238 A N -0.151 121.989 122.820 -1.134 0.000 1.933 238 A HA 0.138 4.458 4.320 0.000 0.000 0.218 238 A C 2.475 179.688 177.584 -0.617 0.000 1.175 238 A CA 2.151 53.403 52.037 -1.308 0.000 0.628 238 A CB -0.923 16.986 19.000 -1.818 0.000 0.814 238 A HN 1.027 nan 8.150 nan 0.000 0.444 239 A N -1.364 120.972 122.820 -0.807 0.000 1.897 239 A HA -0.067 4.253 4.320 0.000 0.000 0.215 239 A C 1.959 179.458 177.584 -0.143 0.000 1.181 239 A CA 1.344 53.032 52.037 -0.581 0.000 0.620 239 A CB -0.734 17.797 19.000 -0.781 0.000 0.821 239 A HN 0.709 nan 8.150 nan 0.000 0.443 240 W N -1.255 119.976 121.300 -0.115 0.000 2.358 240 W HA -0.124 4.536 4.660 0.000 0.000 0.303 240 W C 2.168 178.814 176.519 0.212 0.000 1.208 240 W CA 0.788 58.203 57.345 0.116 0.000 1.274 240 W CB -1.569 27.966 29.460 0.127 0.000 1.138 240 W HN 0.553 nan 8.180 nan 0.000 0.515 241 Y N -1.004 119.509 120.300 0.355 0.000 2.224 241 Y HA -0.257 4.293 4.550 0.000 0.000 0.289 241 Y C 2.582 178.724 175.900 0.404 0.000 1.146 241 Y CA 2.018 60.377 58.100 0.432 0.000 1.182 241 Y CB -0.849 37.874 38.460 0.438 0.000 0.983 241 Y HN -0.039 nan 8.280 nan 0.000 0.524 242 W N 0.037 121.376 121.300 0.064 0.000 2.358 242 W HA -0.253 4.407 4.660 0.000 0.000 0.303 242 W C 2.025 178.477 176.519 -0.110 0.000 1.208 242 W CA 1.955 59.235 57.345 -0.108 0.000 1.274 242 W CB -0.308 28.983 29.460 -0.281 0.000 1.138 242 W HN 0.248 nan 8.180 nan 0.000 0.515 243 H N -0.733 118.395 119.070 0.097 0.000 2.389 243 H HA -0.178 4.378 4.556 0.000 0.000 0.299 243 H C 1.942 177.238 175.328 -0.053 0.000 1.081 243 H CA 1.634 57.689 56.048 0.011 0.000 1.345 243 H CB -1.262 28.574 29.762 0.122 0.000 1.393 243 H HN 0.289 nan 8.280 nan 0.000 0.520 244 F N 1.254 121.207 119.950 0.004 0.000 2.095 244 F HA -0.209 4.318 4.527 0.000 0.000 0.298 244 F C 2.273 177.954 175.800 -0.199 0.000 1.104 244 F CA 1.040 58.983 58.000 -0.093 0.000 1.232 244 F CB -0.535 38.389 39.000 -0.127 0.000 0.987 244 F HN -0.145 nan 8.300 nan 0.000 0.475 245 V N 0.869 120.327 119.914 -0.760 0.000 2.392 245 V HA -0.313 3.807 4.120 0.000 0.000 0.249 245 V C 2.159 177.946 176.094 -0.511 0.000 1.059 245 V CA 2.313 64.138 62.300 -0.792 0.000 1.051 245 V CB -0.780 30.586 31.823 -0.761 0.000 0.658 245 V HN 0.466 nan 8.190 nan 0.000 0.455 246 D N 0.017 120.115 120.400 -0.502 0.000 2.084 246 D HA -0.136 4.504 4.640 0.000 0.000 0.194 246 D C 2.053 178.278 176.300 -0.125 0.000 0.990 246 D CA 1.627 55.444 54.000 -0.305 0.000 0.826 246 D CB -0.157 40.507 40.800 -0.226 0.000 0.971 246 D HN 0.246 nan 8.370 nan 0.000 0.453 247 V N 0.157 119.996 119.914 -0.125 0.000 2.343 247 V HA -0.191 3.929 4.120 0.000 0.000 0.247 247 V C 2.767 178.861 176.094 -0.001 0.000 1.051 247 V CA 1.246 63.537 62.300 -0.016 0.000 1.036 247 V CB -0.412 31.439 31.823 0.047 0.000 0.654 247 V HN 0.115 nan 8.190 nan 0.000 0.451 248 V N -0.410 119.344 119.914 -0.267 0.000 2.332 248 V HA -0.304 3.816 4.120 0.000 0.000 0.248 248 V C 2.124 178.087 176.094 -0.220 0.000 1.055 248 V CA 2.405 64.503 62.300 -0.337 0.000 1.038 248 V CB -0.758 30.592 31.823 -0.789 0.000 0.651 248 V HN 0.807 nan 8.190 nan 0.000 0.450 249 W N 0.506 121.514 121.300 -0.487 0.000 2.335 249 W HA -0.194 4.466 4.660 0.000 0.000 0.311 249 W C 2.135 178.579 176.519 -0.125 0.000 1.213 249 W CA 1.693 58.742 57.345 -0.494 0.000 1.274 249 W CB -0.318 28.871 29.460 -0.451 0.000 1.148 249 W HN 0.235 nan 8.180 nan 0.000 0.498 250 L N -0.247 120.888 121.223 -0.147 0.000 2.043 250 L HA -0.283 4.057 4.340 0.000 0.000 0.212 250 L C 2.564 179.321 176.870 -0.188 0.000 1.075 250 L CA 1.744 56.479 54.840 -0.174 0.000 0.752 250 L CB -1.160 40.831 42.059 -0.113 0.000 0.891 250 L HN -0.105 nan 8.230 nan 0.000 0.432 251 F N -0.400 119.448 119.950 -0.170 0.000 2.186 251 F HA -0.173 4.354 4.527 0.000 0.000 0.299 251 F C 2.308 178.137 175.800 0.049 0.000 1.090 251 F CA 1.101 59.026 58.000 -0.124 0.000 1.307 251 F CB -0.287 38.492 39.000 -0.368 0.000 1.019 251 F HN -0.075 nan 8.300 nan 0.000 0.489 252 L N -1.528 119.783 121.223 0.147 0.000 2.046 252 L HA -0.261 4.079 4.340 0.000 0.000 0.208 252 L C 2.370 179.132 176.870 -0.181 0.000 1.077 252 L CA 1.369 56.168 54.840 -0.067 0.000 0.747 252 L CB -0.805 41.071 42.059 -0.304 0.000 0.896 252 L HN 0.153 nan 8.230 nan 0.000 0.432 253 Y N 0.371 120.299 120.300 -0.620 0.000 2.097 253 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 253 Y C 2.419 178.330 175.900 0.017 0.000 1.152 253 Y CA 1.829 59.634 58.100 -0.492 0.000 1.136 253 Y CB -0.449 37.567 38.460 -0.741 0.000 0.975 253 Y HN -0.166 nan 8.280 nan 0.000 0.498 254 V N -0.774 119.148 119.914 0.012 0.000 2.407 254 V HA -0.281 3.839 4.120 0.000 0.000 0.248 254 V C 2.315 178.486 176.094 0.128 0.000 1.055 254 V CA 2.076 64.443 62.300 0.111 0.000 1.049 254 V CB -0.758 31.089 31.823 0.040 0.000 0.662 254 V HN 0.405 nan 8.190 nan 0.000 0.455 255 S N -0.272 115.502 115.700 0.125 0.000 2.327 255 S HA 0.078 4.548 4.470 0.000 0.000 0.213 255 S C 1.858 176.459 174.600 0.002 0.000 1.032 255 S CA 1.258 59.557 58.200 0.165 0.000 0.960 255 S CB -0.148 63.155 63.200 0.172 0.000 0.900 255 S HN 0.435 nan 8.310 nan 0.000 0.469 256 I N -0.158 120.177 120.570 -0.392 0.000 2.235 256 I HA -0.095 4.075 4.170 0.000 0.000 0.241 256 I C 2.052 178.092 176.117 -0.129 0.000 1.085 256 I CA 1.245 62.188 61.300 -0.595 0.000 1.378 256 I CB -0.326 37.149 38.000 -0.875 0.000 1.076 256 I HN 0.244 nan 8.210 nan 0.000 0.415 257 Y N -0.839 119.403 120.300 -0.096 0.000 2.220 257 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 257 Y C 2.251 178.177 175.900 0.043 0.000 1.129 257 Y CA 1.454 59.559 58.100 0.008 0.000 1.161 257 Y CB -0.273 38.142 38.460 -0.075 0.000 0.997 257 Y HN 0.283 nan 8.280 nan 0.000 0.522 258 W N -0.998 120.238 121.300 -0.107 0.000 2.720 258 W HA -0.061 4.599 4.660 0.000 0.000 0.301 258 W C 2.091 178.652 176.519 0.071 0.000 1.097 258 W CA 0.096 57.377 57.345 -0.105 0.000 1.573 258 W CB -1.448 27.832 29.460 -0.300 0.000 1.160 258 W HN 0.204 nan 8.180 nan 0.000 0.520 259 W N 1.594 122.913 121.300 0.031 0.000 2.374 259 W HA -0.002 4.658 4.660 0.000 0.000 0.288 259 W C 2.111 178.735 176.519 0.175 0.000 1.218 259 W CA 2.823 60.155 57.345 -0.022 0.000 1.245 259 W CB -0.657 28.777 29.460 -0.043 0.000 1.126 259 W HN 0.008 nan 8.180 nan 0.000 0.545 260 G N 0.081 109.072 108.800 0.319 0.000 3.026 260 G HA2 0.069 4.029 3.960 0.000 0.000 0.208 260 G HA3 0.069 4.029 3.960 0.000 0.000 0.208 260 G C 0.498 175.604 174.900 0.344 0.000 1.169 260 G CA 0.407 45.743 45.100 0.393 0.000 0.788 260 G HN 0.237 nan 8.290 nan 0.000 0.533 261 S N 0.000 115.798 115.700 0.163 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.262 58.200 0.104 0.000 1.107 261 S CB 0.000 63.287 63.200 0.145 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517