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 2whs_1_D DATA FIRST_RESID -7 DATA SEQUENCE LVPRGSHMVS VIAKQMTYKV YMSGTVNGHY FEVEGDGKGK PYEGEQTVKL DATA SEQUENCE TVTKGGPLPF AWDILSPQLX XXSIPFTKYP EDIPDYFKQS FPEGYTWERS DATA SEQUENCE MNFEDGAVCT VSNDSSIQGN CFIYNVKISG ENFPPNGPVM QKKTQGWEPS DATA SEQUENCE TERLFARDGM LIGNDYMALK LEGGGHYLCE FKSTYKAKKP VRMPGRHEID DATA SEQUENCE RKLDVTSHNR DYTSVEQCEI AIARHSLLG 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 -7 L HA 0.000 nan 4.340 nan 0.000 0.249 -7 L C 0.000 176.872 176.870 0.004 0.000 1.165 -7 L CA 0.000 54.842 54.840 0.003 0.000 0.813 -7 L CB 0.000 42.061 42.059 0.003 0.000 0.961 -6 V N -1.485 118.432 119.914 0.004 0.000 3.012 -6 V HA 0.797 4.918 4.120 0.002 0.000 0.307 -6 V C -2.586 173.512 176.094 0.006 0.000 1.166 -6 V CA -1.070 61.233 62.300 0.005 0.000 0.974 -6 V CB 0.973 32.799 31.823 0.004 0.000 1.040 -6 V HN 0.171 nan 8.190 nan 0.000 0.428 -5 P HA 0.489 nan 4.420 nan 0.000 0.276 -5 P C -0.916 176.389 177.300 0.009 0.000 1.230 -5 P CA -0.258 62.847 63.100 0.009 0.000 0.776 -5 P CB 1.055 32.761 31.700 0.010 0.000 0.888 -4 R N 1.548 122.054 120.500 0.010 0.000 2.629 -4 R HA 0.504 4.844 4.340 0.002 0.000 0.275 -4 R C -0.716 175.591 176.300 0.012 0.000 1.719 -4 R CA -0.062 56.044 56.100 0.009 0.000 1.472 -4 R CB 0.050 30.355 30.300 0.007 0.000 1.237 -4 R HN 0.904 nan 8.270 nan 0.000 0.589 -3 G N 1.547 110.356 108.800 0.015 0.000 3.445 -3 G HA2 -0.149 3.812 3.960 0.002 0.000 0.686 -3 G HA3 -0.149 3.812 3.960 0.002 0.000 0.686 -3 G C -1.048 173.870 174.900 0.030 0.000 1.113 -3 G CA -0.579 44.533 45.100 0.021 0.000 0.974 -3 G HN 0.414 nan 8.290 nan 0.000 0.492 -2 S N 1.609 117.332 115.700 0.038 0.000 2.566 -2 S HA 0.596 5.067 4.470 0.002 0.000 0.298 -2 S C -0.190 174.470 174.600 0.100 0.000 1.083 -2 S CA -0.771 57.461 58.200 0.054 0.000 0.978 -2 S CB 1.649 64.867 63.200 0.029 0.000 1.073 -2 S HN 0.754 nan 8.310 nan 0.000 0.491 -1 H N 3.169 122.238 119.070 -0.001 0.000 2.846 -1 H HA 0.221 4.777 4.556 0.001 0.000 0.278 -1 H C -0.773 174.554 175.328 -0.001 0.000 1.117 -1 H CA -0.608 55.439 56.048 -0.001 0.000 1.406 -1 H CB 0.237 29.997 29.762 -0.002 0.000 1.445 -1 H HN 0.292 nan 8.280 nan 0.000 0.469 0 M N 5.467 124.948 119.600 -0.199 0.000 2.180 0 M HA 0.205 4.686 4.480 0.002 0.000 0.358 0 M C -0.479 175.630 176.300 -0.319 0.000 1.233 0 M CA -0.527 54.654 55.300 -0.198 0.000 1.114 0 M CB 1.199 33.747 32.600 -0.087 0.000 1.594 0 M HN 0.313 nan 8.290 nan 0.000 0.467 1 V N 2.503 122.282 119.914 -0.226 0.000 2.888 1 V HA 0.525 4.646 4.120 0.002 0.000 0.309 1 V C -0.470 175.568 176.094 -0.094 0.000 1.114 1 V CA -0.671 61.511 62.300 -0.197 0.000 0.940 1 V CB 2.773 34.458 31.823 -0.231 0.000 1.021 1 V HN 1.025 nan 8.190 nan 0.000 0.426 2 S N 3.586 119.252 115.700 -0.057 0.000 2.584 2 S HA 0.388 4.859 4.470 0.002 0.000 0.273 2 S C 1.027 175.624 174.600 -0.005 0.000 1.311 2 S CA -0.433 57.760 58.200 -0.012 0.000 1.034 2 S CB 1.605 64.817 63.200 0.020 0.000 0.939 2 S HN 0.559 nan 8.310 nan 0.000 0.513 3 V N 1.695 121.617 119.914 0.014 0.000 2.332 3 V HA -0.096 4.025 4.120 0.002 0.000 0.248 3 V C 0.885 176.952 176.094 -0.045 0.000 1.055 3 V CA 1.430 63.730 62.300 0.001 0.000 1.038 3 V CB -0.728 31.128 31.823 0.055 0.000 0.651 3 V HN 0.768 nan 8.190 nan 0.000 0.450 4 I N 0.430 121.013 120.570 0.022 0.000 2.354 4 I HA 0.529 4.699 4.170 0.002 0.000 0.286 4 I C 0.282 176.479 176.117 0.132 0.000 1.007 4 I CA -0.336 60.958 61.300 -0.009 0.000 1.167 4 I CB 1.194 39.198 38.000 0.006 0.000 1.320 4 I HN 0.147 nan 8.210 nan 0.000 0.458 5 A N 6.202 129.052 122.820 0.050 0.000 2.259 5 A HA 0.378 4.699 4.320 0.002 0.000 0.278 5 A C 1.041 178.766 177.584 0.235 0.000 1.107 5 A CA -0.335 51.773 52.037 0.120 0.000 0.828 5 A CB 0.538 19.561 19.000 0.037 0.000 1.111 5 A HN 0.777 nan 8.150 nan 0.000 0.498 6 K N -0.970 119.559 120.400 0.215 0.000 2.365 6 K HA -0.044 4.277 4.320 0.002 0.000 0.199 6 K C 0.259 176.983 176.600 0.207 0.000 1.045 6 K CA 1.067 57.513 56.287 0.265 0.000 0.962 6 K CB 0.090 32.681 32.500 0.151 0.000 0.759 6 K HN 0.600 nan 8.250 nan 0.000 0.469 7 Q N 0.459 120.352 119.800 0.154 0.000 2.285 7 Q HA 0.318 4.659 4.340 0.002 0.000 0.269 7 Q C -1.357 174.730 176.000 0.144 0.000 1.030 7 Q CA -0.286 55.616 55.803 0.164 0.000 0.788 7 Q CB 1.200 30.013 28.738 0.124 0.000 1.266 7 Q HN -0.125 nan 8.270 nan 0.000 0.438 8 M N 1.668 121.413 119.600 0.242 0.000 2.619 8 M HA 0.573 5.054 4.480 0.002 0.000 0.297 8 M C -0.325 176.187 176.300 0.354 0.000 1.229 8 M CA -0.623 54.807 55.300 0.217 0.000 0.860 8 M CB 2.008 34.708 32.600 0.166 0.000 1.741 8 M HN 0.853 nan 8.290 nan 0.000 0.462 9 T N -1.108 113.589 114.554 0.238 0.000 2.905 9 T HA 0.897 5.248 4.350 0.002 0.000 0.283 9 T C -1.009 173.913 174.700 0.369 0.000 1.031 9 T CA -0.547 61.683 62.100 0.217 0.000 1.002 9 T CB 2.039 70.934 68.868 0.045 0.000 1.200 9 T HN 0.681 nan 8.240 nan 0.000 0.560 10 Y N -1.822 118.560 120.300 0.136 0.000 2.609 10 Y HA 0.835 5.386 4.550 0.001 0.000 0.336 10 Y C -1.236 174.660 175.900 -0.005 0.000 1.129 10 Y CA -1.467 56.686 58.100 0.088 0.000 1.040 10 Y CB 1.476 40.059 38.460 0.204 0.000 1.310 10 Y HN 0.823 nan 8.280 nan 0.000 0.460 11 K N 1.764 122.220 120.400 0.094 0.000 2.345 11 K HA 0.707 5.028 4.320 0.002 0.000 0.255 11 K C -2.129 174.475 176.600 0.007 0.000 0.934 11 K CA -0.857 55.389 56.287 -0.068 0.000 0.801 11 K CB 2.110 34.504 32.500 -0.177 0.000 1.137 11 K HN 0.807 nan 8.250 nan 0.000 0.424 12 V N 5.690 125.614 119.914 0.016 0.000 2.628 12 V HA 0.585 4.706 4.120 0.002 0.000 0.306 12 V C -1.728 174.276 176.094 -0.151 0.000 1.045 12 V CA -0.499 61.882 62.300 0.135 0.000 0.905 12 V CB 1.113 33.193 31.823 0.427 0.000 0.997 12 V HN 0.783 nan 8.190 nan 0.000 0.436 13 Y N 6.484 126.893 120.300 0.181 0.000 2.326 13 Y HA 0.598 5.148 4.550 0.001 0.000 0.329 13 Y C 0.087 176.041 175.900 0.090 0.000 0.973 13 Y CA -0.501 57.669 58.100 0.117 0.000 1.162 13 Y CB 1.969 40.476 38.460 0.078 0.000 1.147 13 Y HN 0.662 nan 8.280 nan 0.000 0.456 14 M N 4.129 123.854 119.600 0.207 0.000 2.383 14 M HA 0.745 5.226 4.480 0.002 0.000 0.325 14 M C -1.083 175.199 176.300 -0.030 0.000 1.092 14 M CA -0.282 55.082 55.300 0.107 0.000 0.961 14 M CB 1.440 34.135 32.600 0.159 0.000 1.672 14 M HN 0.655 nan 8.290 nan 0.000 0.438 15 S N 2.788 118.385 115.700 -0.172 0.000 2.595 15 S HA 1.061 5.532 4.470 0.002 0.000 0.281 15 S C -0.592 173.641 174.600 -0.611 0.000 1.117 15 S CA -0.186 57.732 58.200 -0.470 0.000 0.873 15 S CB 2.086 65.139 63.200 -0.245 0.000 1.108 15 S HN 1.238 nan 8.310 nan 0.000 0.477 16 G N 0.012 108.173 108.800 -1.065 0.000 2.320 16 G HA2 0.530 4.491 3.960 0.002 0.000 0.296 16 G HA3 0.530 4.491 3.960 0.002 0.000 0.296 16 G C -1.661 172.935 174.900 -0.508 0.000 1.306 16 G CA -0.545 44.197 45.100 -0.597 0.000 0.836 16 G HN 0.904 nan 8.290 nan 0.000 0.517 17 T N -0.019 114.531 114.554 -0.008 0.000 2.881 17 T HA 0.605 4.956 4.350 0.002 0.000 0.290 17 T C -0.908 173.920 174.700 0.214 0.000 1.000 17 T CA -0.366 61.848 62.100 0.190 0.000 0.978 17 T CB 1.809 70.783 68.868 0.176 0.000 0.997 17 T HN 0.698 nan 8.240 nan 0.000 0.443 18 V N 4.270 124.320 119.914 0.227 0.000 2.407 18 V HA 0.378 4.499 4.120 0.002 0.000 0.291 18 V C 0.017 176.168 176.094 0.095 0.000 1.018 18 V CA -0.990 61.309 62.300 -0.001 0.000 0.842 18 V CB 1.159 32.560 31.823 -0.702 0.000 0.996 18 V HN 0.997 nan 8.190 nan 0.000 0.426 19 N N 4.110 122.891 118.700 0.135 0.000 2.725 19 N HA -0.205 4.536 4.740 0.002 0.000 0.251 19 N C 1.196 176.800 175.510 0.157 0.000 1.031 19 N CA 1.727 54.861 53.050 0.140 0.000 0.720 19 N CB -1.037 37.535 38.487 0.141 0.000 0.930 19 N HN 1.482 nan 8.380 nan 0.000 0.543 20 G N -1.438 107.457 108.800 0.159 0.000 2.189 20 G HA2 -0.387 3.574 3.960 0.002 0.000 0.267 20 G HA3 -0.387 3.574 3.960 0.002 0.000 0.267 20 G C -0.086 174.956 174.900 0.237 0.000 0.975 20 G CA 0.767 45.966 45.100 0.165 0.000 0.644 20 G HN 0.901 nan 8.290 nan 0.000 0.537 21 H N -0.424 118.771 119.070 0.209 0.000 2.652 21 H HA 0.561 5.118 4.556 0.002 0.000 0.298 21 H C -0.045 175.517 175.328 0.391 0.000 1.076 21 H CA -0.839 55.379 56.048 0.283 0.000 1.360 21 H CB 0.135 30.082 29.762 0.309 0.000 1.421 21 H HN 0.265 nan 8.280 nan 0.000 0.464 22 Y N 7.032 127.254 120.300 -0.130 0.000 2.309 22 Y HA 0.328 4.879 4.550 0.001 0.000 0.327 22 Y C -1.172 174.723 175.900 -0.007 0.000 1.172 22 Y CA -0.459 57.605 58.100 -0.060 0.000 1.280 22 Y CB 0.199 38.600 38.460 -0.098 0.000 1.234 22 Y HN 0.617 nan 8.280 nan 0.000 0.512 23 F N 1.472 120.979 119.950 -0.739 0.000 2.711 23 F HA 0.726 5.254 4.527 0.002 0.000 0.313 23 F C -1.828 173.664 175.800 -0.513 0.000 1.141 23 F CA -1.234 56.530 58.000 -0.393 0.000 0.941 23 F CB 1.486 40.500 39.000 0.024 0.000 1.349 23 F HN 0.394 nan 8.300 nan 0.000 0.464 24 E N 1.043 121.178 120.200 -0.108 0.000 2.314 24 E HA 0.692 5.043 4.350 0.002 0.000 0.272 24 E C -1.764 174.972 176.600 0.226 0.000 0.884 24 E CA -1.187 55.179 56.400 -0.057 0.000 0.753 24 E CB 3.306 33.002 29.700 -0.007 0.000 1.213 24 E HN 0.533 nan 8.360 nan 0.000 0.432 25 V N 2.058 122.116 119.914 0.240 0.000 2.735 25 V HA 0.375 4.496 4.120 0.002 0.000 0.310 25 V C -0.567 175.661 176.094 0.223 0.000 1.061 25 V CA -0.729 61.744 62.300 0.289 0.000 0.913 25 V CB 2.091 34.137 31.823 0.371 0.000 1.005 25 V HN 0.627 nan 8.190 nan 0.000 0.428 26 E N 1.480 121.792 120.200 0.186 0.000 2.256 26 E HA 0.761 5.112 4.350 0.002 0.000 0.267 26 E C -0.392 176.250 176.600 0.070 0.000 0.892 26 E CA -0.683 55.771 56.400 0.089 0.000 0.775 26 E CB 2.686 32.429 29.700 0.072 0.000 1.207 26 E HN 0.884 nan 8.360 nan 0.000 0.420 27 G N 1.609 110.405 108.800 -0.007 0.000 2.719 27 G HA2 0.352 4.313 3.960 0.002 0.000 0.298 27 G HA3 0.352 4.313 3.960 0.002 0.000 0.298 27 G C -1.421 173.426 174.900 -0.089 0.000 1.411 27 G CA -0.553 44.556 45.100 0.015 0.000 0.991 27 G HN 0.354 nan 8.290 nan 0.000 0.509 28 D N 0.550 120.872 120.400 -0.131 0.000 2.408 28 D HA 0.568 5.209 4.640 0.002 0.000 0.243 28 D C 0.219 176.293 176.300 -0.377 0.000 1.075 28 D CA -0.004 53.864 54.000 -0.221 0.000 0.832 28 D CB 2.237 42.953 40.800 -0.140 0.000 1.162 28 D HN 0.594 nan 8.370 nan 0.000 0.515 29 G N 1.075 109.413 108.800 -0.769 0.000 2.685 29 G HA2 0.772 4.733 3.960 0.002 0.000 0.298 29 G HA3 0.772 4.733 3.960 0.002 0.000 0.298 29 G C -0.964 173.556 174.900 -0.633 0.000 1.277 29 G CA -0.790 43.691 45.100 -1.031 0.000 0.986 29 G HN 0.429 nan 8.290 nan 0.000 0.487 30 K N -1.287 118.903 120.400 -0.349 0.000 2.568 30 K HA 0.810 5.131 4.320 0.002 0.000 0.273 30 K C -0.513 176.063 176.600 -0.040 0.000 0.951 30 K CA -0.780 55.467 56.287 -0.067 0.000 0.854 30 K CB 1.916 34.403 32.500 -0.023 0.000 1.424 30 K HN 1.423 nan 8.250 nan 0.000 0.427 31 G N 0.885 109.803 108.800 0.196 0.000 2.427 31 G HA2 0.336 4.297 3.960 0.002 0.000 0.306 31 G HA3 0.336 4.297 3.960 0.002 0.000 0.306 31 G C -1.851 173.355 174.900 0.510 0.000 1.280 31 G CA -1.047 44.215 45.100 0.270 0.000 0.837 31 G HN 0.357 nan 8.290 nan 0.000 0.482 32 K N 1.321 121.996 120.400 0.459 0.000 2.527 32 K HA 0.316 4.637 4.320 0.002 0.000 0.240 32 K C -2.123 174.651 176.600 0.290 0.000 0.989 32 K CA -1.615 54.868 56.287 0.326 0.000 0.985 32 K CB 3.008 35.644 32.500 0.227 0.000 1.221 32 K HN 0.051 nan 8.250 nan 0.000 0.458 33 P HA -0.136 nan 4.420 nan 0.000 0.220 33 P C 0.434 177.576 177.300 -0.264 0.000 1.148 33 P CA 1.135 64.060 63.100 -0.292 0.000 0.803 33 P CB 0.068 31.350 31.700 -0.696 0.000 0.782 34 Y N -0.521 119.821 120.300 0.071 0.000 2.546 34 Y HA 0.028 4.578 4.550 0.001 0.000 0.287 34 Y C 2.019 177.971 175.900 0.087 0.000 1.158 34 Y CA 0.558 58.705 58.100 0.077 0.000 1.307 34 Y CB -0.376 38.120 38.460 0.060 0.000 1.036 34 Y HN -0.034 nan 8.280 nan 0.000 0.532 35 E N -0.951 119.367 120.200 0.196 0.000 2.460 35 E HA 0.184 4.535 4.350 0.002 0.000 0.200 35 E C 1.654 178.327 176.600 0.122 0.000 1.011 35 E CA 0.681 57.172 56.400 0.151 0.000 0.912 35 E CB 0.325 30.111 29.700 0.145 0.000 0.953 35 E HN 0.340 nan 8.360 nan 0.000 0.494 36 G N 2.192 111.072 108.800 0.134 0.000 2.160 36 G HA2 -0.282 3.679 3.960 0.002 0.000 0.244 36 G HA3 -0.282 3.679 3.960 0.002 0.000 0.244 36 G C -0.254 174.723 174.900 0.128 0.000 1.022 36 G CA 0.348 45.518 45.100 0.117 0.000 0.741 36 G HN 0.263 nan 8.290 nan 0.000 0.508 37 E N 0.035 120.338 120.200 0.171 0.000 2.187 37 E HA 0.600 4.951 4.350 0.002 0.000 0.268 37 E C 0.216 176.896 176.600 0.134 0.000 0.896 37 E CA -0.654 55.825 56.400 0.130 0.000 0.766 37 E CB 1.177 30.945 29.700 0.113 0.000 1.142 37 E HN 0.662 nan 8.360 nan 0.000 0.408 38 Q N 0.826 120.649 119.800 0.038 0.000 2.511 38 Q HA 0.697 5.038 4.340 0.002 0.000 0.289 38 Q C -1.122 174.866 176.000 -0.021 0.000 1.021 38 Q CA -1.008 54.753 55.803 -0.070 0.000 0.785 38 Q CB 2.398 30.957 28.738 -0.297 0.000 1.472 38 Q HN 0.365 nan 8.270 nan 0.000 0.411 39 T N 0.001 114.531 114.554 -0.039 0.000 2.903 39 T HA 0.678 5.029 4.350 0.002 0.000 0.299 39 T C -1.986 172.681 174.700 -0.055 0.000 1.093 39 T CA -0.575 61.516 62.100 -0.015 0.000 1.002 39 T CB 2.093 70.951 68.868 -0.016 0.000 1.127 39 T HN 0.559 nan 8.240 nan 0.000 0.488 40 V N 3.761 123.665 119.914 -0.017 0.000 2.932 40 V HA 0.653 4.774 4.120 0.002 0.000 0.307 40 V C -1.685 174.400 176.094 -0.015 0.000 1.147 40 V CA -0.762 61.503 62.300 -0.059 0.000 0.951 40 V CB 2.187 34.060 31.823 0.084 0.000 1.031 40 V HN 0.913 nan 8.190 nan 0.000 0.426 41 K N 6.865 127.235 120.400 -0.050 0.000 2.307 41 K HA 0.641 4.962 4.320 0.002 0.000 0.263 41 K C -1.506 175.098 176.600 0.007 0.000 0.973 41 K CA -0.733 55.536 56.287 -0.030 0.000 0.846 41 K CB 1.755 34.223 32.500 -0.053 0.000 1.100 41 K HN 0.336 nan 8.250 nan 0.000 0.438 42 L N 1.859 123.103 121.223 0.036 0.000 2.330 42 L HA 0.526 4.867 4.340 0.002 0.000 0.271 42 L C 0.171 177.079 176.870 0.063 0.000 1.013 42 L CA -0.498 54.411 54.840 0.115 0.000 0.816 42 L CB 1.548 43.781 42.059 0.291 0.000 1.287 42 L HN 0.591 nan 8.230 nan 0.000 0.435 43 T N 1.140 115.765 114.554 0.118 0.000 2.879 43 T HA 0.421 4.772 4.350 0.002 0.000 0.290 43 T C -0.246 174.565 174.700 0.186 0.000 0.993 43 T CA -0.409 61.753 62.100 0.103 0.000 0.975 43 T CB 2.027 70.941 68.868 0.077 0.000 0.981 43 T HN 0.194 nan 8.240 nan 0.000 0.439 44 V N 4.607 124.640 119.914 0.199 0.000 2.446 44 V HA 0.118 4.239 4.120 0.002 0.000 0.276 44 V C 1.760 177.960 176.094 0.177 0.000 1.030 44 V CA 0.581 63.024 62.300 0.239 0.000 1.033 44 V CB 0.347 32.310 31.823 0.233 0.000 0.993 44 V HN 1.176 nan 8.190 nan 0.000 0.477 45 T N 2.010 116.674 114.554 0.184 0.000 3.039 45 T HA 0.229 4.580 4.350 0.002 0.000 0.250 45 T C 0.611 175.395 174.700 0.141 0.000 1.052 45 T CA 0.145 62.333 62.100 0.146 0.000 1.125 45 T CB 0.393 69.347 68.868 0.144 0.000 0.908 45 T HN 0.488 nan 8.240 nan 0.000 0.473 46 K N 0.392 120.887 120.400 0.159 0.000 2.385 46 K HA 0.539 4.860 4.320 0.002 0.000 0.248 46 K C 0.364 177.078 176.600 0.190 0.000 0.955 46 K CA -0.528 55.854 56.287 0.159 0.000 0.816 46 K CB 1.957 34.560 32.500 0.171 0.000 1.250 46 K HN 0.237 nan 8.250 nan 0.000 0.434 47 G N 0.916 109.827 108.800 0.184 0.000 2.225 47 G HA2 -0.247 3.714 3.960 0.002 0.000 0.267 47 G HA3 -0.247 3.714 3.960 0.002 0.000 0.267 47 G C 0.286 175.405 174.900 0.365 0.000 1.024 47 G CA 0.303 45.540 45.100 0.228 0.000 0.784 47 G HN 0.803 nan 8.290 nan 0.000 0.507 48 G N -0.212 108.722 108.800 0.223 0.000 2.462 48 G HA2 0.775 4.736 3.960 0.002 0.000 0.319 48 G HA3 0.775 4.736 3.960 0.002 0.000 0.319 48 G C -1.305 173.659 174.900 0.107 0.000 1.171 48 G CA -0.672 44.517 45.100 0.149 0.000 0.920 48 G HN 0.321 nan 8.290 nan 0.000 0.499 49 P HA 0.197 nan 4.420 nan 0.000 0.271 49 P C -0.157 177.074 177.300 -0.115 0.000 1.216 49 P CA -0.252 62.841 63.100 -0.011 0.000 0.776 49 P CB 1.084 32.771 31.700 -0.020 0.000 0.881 50 L N 4.605 125.681 121.223 -0.246 0.000 2.456 50 L HA 0.146 4.487 4.340 0.002 0.000 0.272 50 L C -1.036 175.459 176.870 -0.624 0.000 1.189 50 L CA -1.381 53.085 54.840 -0.623 0.000 0.846 50 L CB 0.106 41.506 42.059 -1.098 0.000 1.111 50 L HN 0.332 nan 8.230 nan 0.000 0.475 51 P HA 0.065 nan 4.420 nan 0.000 0.256 51 P C -0.715 176.449 177.300 -0.227 0.000 1.384 51 P CA 0.279 63.170 63.100 -0.348 0.000 0.879 51 P CB -0.138 31.402 31.700 -0.267 0.000 1.403 52 F N -2.342 117.420 119.950 -0.312 0.000 2.664 52 F HA 0.799 5.327 4.527 0.001 0.000 0.317 52 F C -0.711 174.875 175.800 -0.355 0.000 1.108 52 F CA -2.426 55.360 58.000 -0.356 0.000 0.957 52 F CB 0.385 39.132 39.000 -0.423 0.000 1.365 52 F HN -0.205 nan 8.300 nan 0.000 0.475 53 A N 2.774 125.523 122.820 -0.118 0.000 2.524 53 A HA 0.029 4.350 4.320 0.002 0.000 0.250 53 A C 0.874 178.394 177.584 -0.107 0.000 1.078 53 A CA -0.167 51.749 52.037 -0.201 0.000 0.761 53 A CB -0.409 18.466 19.000 -0.207 0.000 1.012 53 A HN 1.067 nan 8.150 nan 0.000 0.500 54 W N 2.557 123.623 121.300 -0.390 0.000 2.308 54 W HA -0.211 4.450 4.660 0.001 0.000 0.301 54 W C 0.338 176.874 176.519 0.028 0.000 1.220 54 W CA 2.270 59.490 57.345 -0.207 0.000 1.240 54 W CB -0.060 29.249 29.460 -0.252 0.000 1.142 54 W HN 0.829 nan 8.180 nan 0.000 0.521 55 D N 0.795 121.248 120.400 0.088 0.000 2.309 55 D HA -0.179 4.462 4.640 0.002 0.000 0.212 55 D C 1.925 178.445 176.300 0.366 0.000 0.968 55 D CA 1.726 55.848 54.000 0.203 0.000 0.882 55 D CB -0.517 40.221 40.800 -0.102 0.000 0.918 55 D HN 0.506 nan 8.370 nan 0.000 0.503 56 I N -2.675 118.006 120.570 0.184 0.000 2.928 56 I HA -0.046 4.125 4.170 0.002 0.000 0.266 56 I C 1.786 178.019 176.117 0.194 0.000 1.234 56 I CA 0.607 62.111 61.300 0.339 0.000 1.483 56 I CB -0.156 37.950 38.000 0.176 0.000 1.097 56 I HN -0.123 nan 8.210 nan 0.000 0.455 57 L N 1.067 122.241 121.223 -0.081 0.000 2.354 57 L HA 0.028 4.369 4.340 0.002 0.000 0.212 57 L C 2.860 179.676 176.870 -0.090 0.000 1.091 57 L CA 0.924 55.641 54.840 -0.205 0.000 0.828 57 L CB -0.394 41.255 42.059 -0.683 0.000 0.973 57 L HN 0.391 nan 8.230 nan 0.000 0.461 58 S N 0.650 116.353 115.700 0.006 0.000 2.382 58 S HA -0.058 4.413 4.470 0.002 0.000 0.228 58 S C -0.678 174.033 174.600 0.185 0.000 1.027 58 S CA 0.792 59.132 58.200 0.233 0.000 0.991 58 S CB -1.679 61.810 63.200 0.482 0.000 0.823 58 S HN 0.239 nan 8.310 nan 0.000 0.469 59 P HA 0.129 nan 4.420 nan 0.000 0.245 59 P C 0.811 178.133 177.300 0.036 0.000 1.212 59 P CA 0.548 63.651 63.100 0.006 0.000 0.774 59 P CB -0.021 31.634 31.700 -0.074 0.000 0.999 60 Q N -1.031 118.831 119.800 0.105 0.000 2.408 60 Q HA 0.188 4.529 4.340 0.002 0.000 0.205 60 Q C 0.972 177.090 176.000 0.196 0.000 0.919 60 Q CA 0.284 56.218 55.803 0.218 0.000 0.932 60 Q CB -0.076 28.777 28.738 0.192 0.000 1.058 60 Q HN 0.337 nan 8.270 nan 0.000 0.517 66 I N 1.288 121.670 120.570 -0.312 0.000 2.493 66 I HA 0.065 4.236 4.170 0.002 0.000 0.254 66 I C -1.047 174.860 176.117 -0.350 0.000 1.160 66 I CA 0.392 61.378 61.300 -0.523 0.000 1.445 66 I CB -2.520 34.712 38.000 -1.279 0.000 1.086 66 I HN 0.360 nan 8.210 nan 0.000 0.433 67 P HA -0.140 nan 4.420 nan 0.000 0.228 67 P C 0.867 177.987 177.300 -0.301 0.000 1.151 67 P CA 1.083 64.048 63.100 -0.226 0.000 0.770 67 P CB -0.355 31.020 31.700 -0.541 0.000 0.786 68 F N -0.443 119.416 119.950 -0.153 0.000 2.949 68 F HA 0.176 4.704 4.527 0.003 0.000 0.291 68 F C 0.656 176.422 175.800 -0.057 0.000 1.214 68 F CA 0.151 58.111 58.000 -0.066 0.000 1.381 68 F CB -0.762 38.231 39.000 -0.013 0.000 1.066 68 F HN -0.296 nan 8.300 nan 0.000 0.520 69 T N 0.405 114.993 114.554 0.057 0.000 2.797 69 T HA 0.185 4.536 4.350 0.002 0.000 0.279 69 T C -0.200 174.559 174.700 0.098 0.000 0.991 69 T CA -0.889 61.241 62.100 0.049 0.000 0.979 69 T CB 1.538 70.440 68.868 0.055 0.000 0.943 69 T HN 0.116 nan 8.240 nan 0.000 0.444 70 K N 3.357 123.778 120.400 0.035 0.000 2.349 70 K HA 0.215 4.536 4.320 0.002 0.000 0.289 70 K C -1.269 175.340 176.600 0.016 0.000 1.064 70 K CA -0.232 56.098 56.287 0.072 0.000 0.947 70 K CB 0.278 32.813 32.500 0.059 0.000 1.007 70 K HN 0.533 nan 8.250 nan 0.000 0.478 71 Y N 4.991 125.315 120.300 0.040 0.000 2.360 71 Y HA 0.298 4.850 4.550 0.003 0.000 0.337 71 Y C -1.631 174.279 175.900 0.017 0.000 1.039 71 Y CA -2.035 56.069 58.100 0.007 0.000 1.109 71 Y CB 1.194 39.651 38.460 -0.005 0.000 1.201 71 Y HN 0.642 nan 8.280 nan 0.000 0.458 72 P HA 0.109 nan 4.420 nan 0.000 0.274 72 P C -0.326 177.055 177.300 0.134 0.000 1.237 72 P CA -0.220 62.944 63.100 0.106 0.000 0.793 72 P CB 1.131 32.876 31.700 0.076 0.000 0.977 73 E N 0.484 120.755 120.200 0.118 0.000 2.338 73 E HA -0.152 4.199 4.350 0.002 0.000 0.197 73 E C 0.955 177.605 176.600 0.083 0.000 1.007 73 E CA 1.008 57.463 56.400 0.092 0.000 0.849 73 E CB -0.086 29.655 29.700 0.069 0.000 0.774 73 E HN 0.581 nan 8.360 nan 0.000 0.506 74 D N 0.429 120.898 120.400 0.116 0.000 2.350 74 D HA -0.032 4.609 4.640 0.002 0.000 0.213 74 D C 0.571 176.921 176.300 0.085 0.000 1.031 74 D CA 0.099 54.163 54.000 0.107 0.000 0.861 74 D CB 0.164 41.048 40.800 0.140 0.000 0.926 74 D HN 0.141 nan 8.370 nan 0.000 0.520 75 I N 1.651 122.262 120.570 0.068 0.000 2.355 75 I HA 0.262 4.433 4.170 0.002 0.000 0.288 75 I C -2.421 173.659 176.117 -0.061 0.000 0.999 75 I CA -2.347 58.950 61.300 -0.004 0.000 1.163 75 I CB 1.699 39.674 38.000 -0.043 0.000 1.316 75 I HN -0.401 nan 8.210 nan 0.000 0.454 76 P HA -0.081 nan 4.420 nan 0.000 0.264 76 P C -0.641 176.408 177.300 -0.419 0.000 1.183 76 P CA 0.081 63.072 63.100 -0.183 0.000 0.763 76 P CB 0.448 32.073 31.700 -0.126 0.000 0.807 77 D N 2.585 122.693 120.400 -0.487 0.000 2.456 77 D HA 0.016 4.657 4.640 0.002 0.000 0.219 77 D C 0.735 176.705 176.300 -0.550 0.000 1.126 77 D CA -0.454 53.024 54.000 -0.869 0.000 0.890 77 D CB -0.105 40.344 40.800 -0.585 0.000 1.025 77 D HN 0.313 nan 8.370 nan 0.000 0.511 78 Y N 3.887 123.701 120.300 -0.811 0.000 2.151 78 Y HA -0.299 4.254 4.550 0.004 0.000 0.284 78 Y C 1.151 176.622 175.900 -0.714 0.000 1.166 78 Y CA 1.879 59.508 58.100 -0.786 0.000 1.163 78 Y CB -0.150 37.664 38.460 -1.075 0.000 0.974 78 Y HN 0.360 nan 8.280 nan 0.000 0.511 79 F N -0.157 119.665 119.950 -0.214 0.000 2.098 79 F HA -0.077 4.451 4.527 0.002 0.000 0.294 79 F C 2.312 178.115 175.800 0.005 0.000 1.107 79 F CA 1.509 59.368 58.000 -0.235 0.000 1.234 79 F CB -0.863 37.982 39.000 -0.258 0.000 1.002 79 F HN -0.184 nan 8.300 nan 0.000 0.472 80 K N 0.152 120.635 120.400 0.138 0.000 2.097 80 K HA -0.161 4.160 4.320 0.002 0.000 0.205 80 K C 1.995 178.695 176.600 0.167 0.000 1.050 80 K CA 1.301 57.712 56.287 0.207 0.000 0.938 80 K CB -0.353 32.182 32.500 0.058 0.000 0.718 80 K HN 0.373 nan 8.250 nan 0.000 0.442 81 Q N 0.313 120.092 119.800 -0.036 0.000 2.226 81 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 81 Q C 2.039 177.977 176.000 -0.104 0.000 0.975 81 Q CA 1.552 57.309 55.803 -0.078 0.000 0.866 81 Q CB -0.025 28.607 28.738 -0.176 0.000 0.915 81 Q HN 0.320 nan 8.270 nan 0.000 0.440 82 S N -0.487 115.095 115.700 -0.196 0.000 2.515 82 S HA -0.027 4.444 4.470 0.002 0.000 0.231 82 S C 0.408 174.835 174.600 -0.289 0.000 0.987 82 S CA -0.032 57.982 58.200 -0.310 0.000 0.936 82 S CB -0.117 62.834 63.200 -0.414 0.000 0.766 82 S HN 0.099 nan 8.310 nan 0.000 0.528 83 F N 2.327 122.323 119.950 0.076 0.000 2.370 83 F HA 0.425 4.952 4.527 -0.000 0.000 0.324 83 F C -1.109 174.718 175.800 0.046 0.000 1.116 83 F CA -2.317 55.744 58.000 0.100 0.000 1.123 83 F CB 0.726 39.831 39.000 0.174 0.000 1.238 83 F HN -0.097 nan 8.300 nan 0.000 0.536 84 P HA -0.054 nan 4.420 nan 0.000 0.233 84 P C 0.653 178.105 177.300 0.254 0.000 1.167 84 P CA 1.001 64.288 63.100 0.311 0.000 0.770 84 P CB 0.226 32.017 31.700 0.152 0.000 0.837 85 E N 0.299 120.547 120.200 0.081 0.000 2.051 85 E HA 0.112 4.463 4.350 0.002 0.000 0.192 85 E C 1.438 177.978 176.600 -0.100 0.000 0.991 85 E CA 1.561 57.958 56.400 -0.005 0.000 0.799 85 E CB -0.749 28.923 29.700 -0.046 0.000 0.748 85 E HN 0.323 nan 8.360 nan 0.000 0.449 86 G N -0.984 107.579 108.800 -0.395 0.000 2.512 86 G HA2 -0.103 3.858 3.960 0.002 0.000 0.210 86 G HA3 -0.103 3.858 3.960 0.002 0.000 0.210 86 G C -1.028 173.686 174.900 -0.310 0.000 1.295 86 G CA -0.406 44.259 45.100 -0.724 0.000 0.934 86 G HN 0.396 nan 8.290 nan 0.000 0.554 87 Y N -2.437 117.747 120.300 -0.193 0.000 2.656 87 Y HA 0.808 5.358 4.550 0.001 0.000 0.334 87 Y C 0.067 176.020 175.900 0.088 0.000 1.179 87 Y CA -0.367 57.723 58.100 -0.017 0.000 1.050 87 Y CB 0.888 39.389 38.460 0.070 0.000 1.308 87 Y HN 1.515 nan 8.280 nan 0.000 0.456 88 T N -0.771 113.950 114.554 0.278 0.000 2.942 88 T HA 0.789 5.140 4.350 0.002 0.000 0.289 88 T C -1.118 173.858 174.700 0.461 0.000 1.044 88 T CA -0.608 61.600 62.100 0.179 0.000 1.023 88 T CB 2.076 70.976 68.868 0.053 0.000 1.123 88 T HN 1.234 nan 8.240 nan 0.000 0.512 89 W N -0.507 120.920 121.300 0.211 0.000 3.118 89 W HA 0.719 5.380 4.660 0.001 0.000 0.328 89 W C -1.289 175.204 176.519 -0.044 0.000 1.239 89 W CA -0.917 56.476 57.345 0.079 0.000 1.176 89 W CB 1.137 30.652 29.460 0.092 0.000 1.433 89 W HN 0.520 nan 8.180 nan 0.000 0.562 90 E N 2.074 122.413 120.200 0.232 0.000 2.238 90 E HA 0.496 4.847 4.350 0.002 0.000 0.267 90 E C -1.140 175.526 176.600 0.110 0.000 0.887 90 E CA -1.091 55.382 56.400 0.122 0.000 0.769 90 E CB 3.498 33.208 29.700 0.016 0.000 1.187 90 E HN 0.498 nan 8.360 nan 0.000 0.416 91 R N 0.887 121.451 120.500 0.106 0.000 2.673 91 R HA 0.417 4.758 4.340 0.002 0.000 0.281 91 R C -1.151 175.087 176.300 -0.105 0.000 0.991 91 R CA -0.384 55.682 56.100 -0.056 0.000 0.896 91 R CB 1.661 31.912 30.300 -0.082 0.000 1.201 91 R HN 0.380 nan 8.270 nan 0.000 0.457 92 S N 4.089 119.691 115.700 -0.164 0.000 2.462 92 S HA 0.488 4.959 4.470 0.002 0.000 0.294 92 S C -0.456 173.980 174.600 -0.273 0.000 1.144 92 S CA -0.611 57.490 58.200 -0.165 0.000 1.088 92 S CB 1.169 64.300 63.200 -0.116 0.000 1.009 92 S HN 0.482 nan 8.310 nan 0.000 0.484 93 M N 4.084 123.515 119.600 -0.281 0.000 2.072 93 M HA 0.366 4.847 4.480 0.002 0.000 0.331 93 M C -0.678 175.454 176.300 -0.279 0.000 1.004 93 M CA -0.398 54.668 55.300 -0.390 0.000 0.952 93 M CB 0.877 33.199 32.600 -0.463 0.000 1.511 93 M HN 0.433 nan 8.290 nan 0.000 0.422 94 N N 4.122 122.664 118.700 -0.264 0.000 2.511 94 N HA 0.407 5.148 4.740 0.002 0.000 0.249 94 N C -1.331 174.085 175.510 -0.157 0.000 0.971 94 N CA -0.153 52.822 53.050 -0.124 0.000 0.938 94 N CB 1.184 39.640 38.487 -0.052 0.000 1.131 94 N HN 0.395 nan 8.380 nan 0.000 0.505 95 F N 0.966 120.904 119.950 -0.020 0.000 2.370 95 F HA 0.125 4.653 4.527 0.002 0.000 0.324 95 F C 2.140 177.914 175.800 -0.042 0.000 1.116 95 F CA -0.675 57.281 58.000 -0.073 0.000 1.123 95 F CB 1.122 40.096 39.000 -0.043 0.000 1.238 95 F HN 0.461 nan 8.300 nan 0.000 0.536 96 E N -0.305 119.964 120.200 0.116 0.000 2.204 96 E HA -0.209 4.141 4.350 0.002 0.000 0.195 96 E C 0.632 177.349 176.600 0.194 0.000 0.990 96 E CA 1.480 57.960 56.400 0.133 0.000 0.821 96 E CB -0.433 29.339 29.700 0.119 0.000 0.750 96 E HN 0.641 nan 8.360 nan 0.000 0.477 97 D N -0.097 120.488 120.400 0.308 0.000 2.325 97 D HA 0.099 4.740 4.640 0.002 0.000 0.234 97 D C 1.252 177.643 176.300 0.153 0.000 1.122 97 D CA 0.405 54.550 54.000 0.242 0.000 0.850 97 D CB 0.286 41.258 40.800 0.286 0.000 0.921 97 D HN 0.372 nan 8.370 nan 0.000 0.513 98 G N -0.532 108.347 108.800 0.131 0.000 2.225 98 G HA2 -0.231 3.730 3.960 0.002 0.000 0.254 98 G HA3 -0.231 3.730 3.960 0.002 0.000 0.254 98 G C 0.595 175.504 174.900 0.016 0.000 0.988 98 G CA 0.128 45.268 45.100 0.066 0.000 0.625 98 G HN 0.869 nan 8.290 nan 0.000 0.527 99 A N -0.339 122.476 122.820 -0.008 0.000 2.498 99 A HA 0.607 4.928 4.320 0.002 0.000 0.239 99 A C 0.288 177.824 177.584 -0.080 0.000 1.068 99 A CA 0.900 52.777 52.037 -0.266 0.000 0.766 99 A CB 0.872 19.406 19.000 -0.777 0.000 1.003 99 A HN 1.265 nan 8.150 nan 0.000 0.497 100 V N 1.924 121.722 119.914 -0.193 0.000 2.577 100 V HA 0.332 4.453 4.120 0.002 0.000 0.303 100 V C -0.378 175.673 176.094 -0.072 0.000 1.042 100 V CA -0.606 61.660 62.300 -0.056 0.000 0.872 100 V CB 1.420 33.212 31.823 -0.052 0.000 0.998 100 V HN 1.051 nan 8.190 nan 0.000 0.423 101 C N 3.503 122.831 119.300 0.046 0.000 2.411 101 C HA 0.851 5.312 4.460 0.002 0.000 0.330 101 C C 0.609 175.597 174.990 -0.002 0.000 1.224 101 C CA -0.437 58.620 59.018 0.065 0.000 1.770 101 C CB 1.487 29.337 27.740 0.183 0.000 2.297 101 C HN 0.986 nan 8.230 nan 0.000 0.507 102 T N 0.340 114.893 114.554 -0.002 0.000 2.863 102 T HA 0.799 5.150 4.350 0.002 0.000 0.285 102 T C -0.939 173.758 174.700 -0.006 0.000 1.009 102 T CA -0.530 61.558 62.100 -0.020 0.000 0.989 102 T CB 1.244 70.099 68.868 -0.022 0.000 1.004 102 T HN 0.431 nan 8.240 nan 0.000 0.455 103 V N 2.535 122.449 119.914 0.001 0.000 2.709 103 V HA 0.797 4.918 4.120 0.002 0.000 0.308 103 V C -0.051 176.023 176.094 -0.032 0.000 1.062 103 V CA -0.895 61.414 62.300 0.015 0.000 0.901 103 V CB 2.007 33.902 31.823 0.120 0.000 1.003 103 V HN 1.263 nan 8.190 nan 0.000 0.425 104 S N 2.969 118.574 115.700 -0.158 0.000 2.566 104 S HA 0.809 5.280 4.470 0.002 0.000 0.298 104 S C -0.885 173.376 174.600 -0.566 0.000 1.083 104 S CA -0.816 57.211 58.200 -0.287 0.000 0.978 104 S CB 2.093 65.193 63.200 -0.166 0.000 1.073 104 S HN 0.886 nan 8.310 nan 0.000 0.491 105 N N 0.283 118.497 118.700 -0.810 0.000 2.242 105 N HA 0.456 5.197 4.740 0.002 0.000 0.292 105 N C -2.444 172.777 175.510 -0.481 0.000 1.125 105 N CA -0.452 52.078 53.050 -0.867 0.000 0.783 105 N CB 2.155 39.547 38.487 -1.824 0.000 1.558 105 N HN 0.687 nan 8.380 nan 0.000 0.472 106 D N 1.259 121.494 120.400 -0.275 0.000 2.629 106 D HA 0.417 5.058 4.640 0.002 0.000 0.250 106 D C -1.385 174.849 176.300 -0.110 0.000 1.126 106 D CA -0.176 53.724 54.000 -0.165 0.000 0.852 106 D CB 1.885 42.631 40.800 -0.091 0.000 1.335 106 D HN 0.427 nan 8.370 nan 0.000 0.518 107 S N 1.123 116.699 115.700 -0.208 0.000 2.500 107 S HA 0.726 5.197 4.470 0.002 0.000 0.301 107 S C -0.509 174.101 174.600 0.018 0.000 1.092 107 S CA -0.601 57.541 58.200 -0.096 0.000 1.030 107 S CB 1.561 64.454 63.200 -0.512 0.000 1.031 107 S HN 0.585 nan 8.310 nan 0.000 0.483 108 S N 2.499 118.326 115.700 0.213 0.000 2.776 108 S HA 0.829 5.300 4.470 0.002 0.000 0.292 108 S C -1.152 173.653 174.600 0.343 0.000 1.187 108 S CA -0.755 57.617 58.200 0.286 0.000 0.834 108 S CB 1.069 64.345 63.200 0.127 0.000 1.199 108 S HN 0.651 nan 8.310 nan 0.000 0.514 109 I N 0.364 121.075 120.570 0.235 0.000 2.865 109 I HA 0.600 4.771 4.170 0.002 0.000 0.302 109 I C -1.938 174.176 176.117 -0.004 0.000 1.140 109 I CA -0.564 60.759 61.300 0.038 0.000 1.021 109 I CB 2.294 40.253 38.000 -0.068 0.000 1.233 109 I HN 0.904 nan 8.210 nan 0.000 0.427 110 Q N 5.156 124.911 119.800 -0.075 0.000 2.533 110 Q HA 0.571 4.912 4.340 0.002 0.000 0.251 110 Q C -0.118 175.826 176.000 -0.093 0.000 0.966 110 Q CA 0.317 56.091 55.803 -0.049 0.000 0.714 110 Q CB 1.316 30.043 28.738 -0.019 0.000 1.284 110 Q HN 1.001 nan 8.270 nan 0.000 0.478 111 G N 3.549 112.294 108.800 -0.092 0.000 2.565 111 G HA2 -0.415 3.546 3.960 0.002 0.000 0.295 111 G HA3 -0.415 3.546 3.960 0.002 0.000 0.295 111 G C 0.319 175.112 174.900 -0.179 0.000 1.165 111 G CA 0.324 45.365 45.100 -0.099 0.000 0.977 111 G HN 0.686 nan 8.290 nan 0.000 0.546 112 N N 0.077 118.684 118.700 -0.155 0.000 2.295 112 N HA 0.398 5.139 4.740 0.002 0.000 0.221 112 N C -0.481 174.882 175.510 -0.245 0.000 1.129 112 N CA 0.227 53.154 53.050 -0.205 0.000 0.836 112 N CB 0.453 38.880 38.487 -0.100 0.000 1.040 112 N HN 0.591 nan 8.380 nan 0.000 0.494 113 C N 0.916 120.052 119.300 -0.273 0.000 2.397 113 C HA 0.473 4.934 4.460 0.002 0.000 0.325 113 C C -0.591 174.238 174.990 -0.269 0.000 1.201 113 C CA -1.094 57.814 59.018 -0.183 0.000 1.377 113 C CB -0.955 26.747 27.740 -0.064 0.000 2.038 113 C HN 0.151 nan 8.230 nan 0.000 0.457 114 F N 4.951 124.852 119.950 -0.081 0.000 2.410 114 F HA 0.588 5.116 4.527 0.002 0.000 0.334 114 F C 0.577 176.173 175.800 -0.340 0.000 1.134 114 F CA -0.298 57.543 58.000 -0.265 0.000 1.227 114 F CB 0.571 39.320 39.000 -0.417 0.000 1.194 114 F HN 0.318 nan 8.300 nan 0.000 0.571 115 I N 2.283 122.770 120.570 -0.139 0.000 2.447 115 I HA 0.279 4.450 4.170 0.002 0.000 0.287 115 I C -1.322 174.729 176.117 -0.111 0.000 1.023 115 I CA -0.617 60.627 61.300 -0.094 0.000 1.083 115 I CB 1.158 39.210 38.000 0.087 0.000 1.245 115 I HN 0.332 nan 8.210 nan 0.000 0.434 116 Y N 4.209 124.632 120.300 0.203 0.000 2.352 116 Y HA 0.477 5.028 4.550 0.002 0.000 0.339 116 Y C 0.068 176.058 175.900 0.149 0.000 0.992 116 Y CA -1.330 56.843 58.100 0.121 0.000 1.100 116 Y CB 1.269 39.790 38.460 0.102 0.000 1.192 116 Y HN 0.422 nan 8.280 nan 0.000 0.458 117 N N 2.391 121.221 118.700 0.217 0.000 2.518 117 N HA 0.499 5.240 4.740 0.002 0.000 0.254 117 N C -1.924 173.590 175.510 0.008 0.000 0.979 117 N CA -0.356 52.780 53.050 0.144 0.000 0.930 117 N CB 1.008 39.540 38.487 0.075 0.000 1.152 117 N HN 0.362 nan 8.380 nan 0.000 0.505 118 V N 3.196 123.122 119.914 0.020 0.000 2.513 118 V HA 0.529 4.650 4.120 0.002 0.000 0.299 118 V C 0.020 176.073 176.094 -0.070 0.000 1.035 118 V CA -0.738 61.508 62.300 -0.090 0.000 0.889 118 V CB 1.602 33.402 31.823 -0.038 0.000 0.988 118 V HN 0.456 nan 8.190 nan 0.000 0.440 119 K N 4.186 124.518 120.400 -0.113 0.000 2.324 119 K HA 0.734 5.055 4.320 0.002 0.000 0.253 119 K C -1.220 175.342 176.600 -0.064 0.000 0.932 119 K CA -0.606 55.628 56.287 -0.089 0.000 0.799 119 K CB 2.967 35.419 32.500 -0.081 0.000 1.154 119 K HN 0.670 nan 8.250 nan 0.000 0.425 120 I N 1.339 121.883 120.570 -0.043 0.000 2.569 120 I HA 0.311 4.482 4.170 0.002 0.000 0.290 120 I C -1.299 174.835 176.117 0.027 0.000 1.088 120 I CA -0.311 61.000 61.300 0.018 0.000 1.047 120 I CB 1.739 39.796 38.000 0.095 0.000 1.237 120 I HN 0.724 nan 8.210 nan 0.000 0.421 121 S N 4.760 120.481 115.700 0.035 0.000 2.605 121 S HA 0.776 5.247 4.470 0.002 0.000 0.308 121 S C -0.385 174.250 174.600 0.059 0.000 1.113 121 S CA -0.611 57.618 58.200 0.049 0.000 1.049 121 S CB 1.543 64.762 63.200 0.031 0.000 1.001 121 S HN 0.893 nan 8.310 nan 0.000 0.480 122 G N 2.598 111.452 108.800 0.090 0.000 2.468 122 G HA2 0.577 4.538 3.960 0.002 0.000 0.315 122 G HA3 0.577 4.538 3.960 0.002 0.000 0.315 122 G C -0.573 174.367 174.900 0.065 0.000 1.203 122 G CA -0.892 44.277 45.100 0.116 0.000 0.962 122 G HN 0.848 nan 8.290 nan 0.000 0.476 123 E N 1.638 121.805 120.200 -0.054 0.000 2.202 123 E HA 0.486 4.837 4.350 0.002 0.000 0.272 123 E C 0.116 176.609 176.600 -0.178 0.000 0.951 123 E CA -1.104 55.261 56.400 -0.059 0.000 0.813 123 E CB 1.358 31.034 29.700 -0.039 0.000 1.151 123 E HN 0.215 nan 8.360 nan 0.000 0.398 124 N N 0.494 119.145 118.700 -0.081 0.000 2.776 124 N HA -0.171 4.570 4.740 0.002 0.000 0.249 124 N C -1.331 174.094 175.510 -0.142 0.000 1.111 124 N CA 0.574 53.574 53.050 -0.085 0.000 0.711 124 N CB -1.544 36.889 38.487 -0.091 0.000 1.065 124 N HN 0.463 nan 8.380 nan 0.000 0.556 125 F N 1.218 121.144 119.950 -0.041 0.000 2.495 125 F HA 0.213 4.741 4.527 0.001 0.000 0.365 125 F C -1.320 174.449 175.800 -0.051 0.000 1.090 125 F CA -1.531 56.425 58.000 -0.073 0.000 1.235 125 F CB 0.205 39.122 39.000 -0.138 0.000 1.119 125 F HN -0.125 nan 8.300 nan 0.000 0.562 126 P HA 0.011 nan 4.420 nan 0.000 0.262 126 P C -2.052 175.274 177.300 0.044 0.000 1.199 126 P CA -0.771 62.367 63.100 0.062 0.000 0.763 126 P CB 0.339 32.062 31.700 0.040 0.000 0.790 127 P HA -0.161 nan 4.420 nan 0.000 0.218 127 P C 0.631 177.921 177.300 -0.016 0.000 1.146 127 P CA 1.508 64.616 63.100 0.014 0.000 0.813 127 P CB 0.016 31.726 31.700 0.016 0.000 0.778 128 N N -1.194 117.494 118.700 -0.020 0.000 2.235 128 N HA 0.092 4.833 4.740 0.002 0.000 0.209 128 N C 1.004 176.473 175.510 -0.067 0.000 1.122 128 N CA 0.122 53.148 53.050 -0.040 0.000 0.845 128 N CB 0.503 38.972 38.487 -0.029 0.000 1.004 128 N HN 0.105 nan 8.380 nan 0.000 0.499 129 G N 1.653 110.406 108.800 -0.078 0.000 2.621 129 G HA2 0.162 4.123 3.960 0.002 0.000 0.271 129 G HA3 0.162 4.123 3.960 0.002 0.000 0.271 129 G C -1.329 173.432 174.900 -0.231 0.000 1.236 129 G CA -0.701 44.311 45.100 -0.147 0.000 0.958 129 G HN -0.058 nan 8.290 nan 0.000 0.512 130 P HA -0.059 nan 4.420 nan 0.000 0.219 130 P C 1.942 179.025 177.300 -0.362 0.000 1.150 130 P CA 0.423 63.290 63.100 -0.388 0.000 0.814 130 P CB 0.106 31.476 31.700 -0.551 0.000 0.787 131 V N 0.070 119.732 119.914 -0.420 0.000 2.255 131 V HA -0.194 3.927 4.120 0.002 0.000 0.243 131 V C 2.554 178.446 176.094 -0.337 0.000 1.038 131 V CA 1.770 63.804 62.300 -0.442 0.000 1.008 131 V CB -1.122 30.224 31.823 -0.794 0.000 0.645 131 V HN 0.014 nan 8.190 nan 0.000 0.449 132 M N -0.488 118.944 119.600 -0.281 0.000 2.358 132 M HA -0.086 4.395 4.480 0.002 0.000 0.264 132 M C 1.777 177.995 176.300 -0.136 0.000 1.064 132 M CA 1.290 56.494 55.300 -0.159 0.000 1.093 132 M CB -1.033 31.519 32.600 -0.081 0.000 1.401 132 M HN 0.340 nan 8.290 nan 0.000 0.440 133 Q N 0.455 120.161 119.800 -0.157 0.000 2.280 133 Q HA 0.133 4.474 4.340 0.002 0.000 0.201 133 Q C -0.077 175.830 176.000 -0.155 0.000 0.890 133 Q CA 0.009 55.730 55.803 -0.136 0.000 0.947 133 Q CB 0.185 28.850 28.738 -0.122 0.000 1.081 133 Q HN 0.464 nan 8.270 nan 0.000 0.502 134 K N 0.808 121.093 120.400 -0.191 0.000 3.257 134 K HA -0.178 4.143 4.320 0.002 0.000 0.270 134 K C 0.400 176.887 176.600 -0.188 0.000 0.984 134 K CA 0.258 56.418 56.287 -0.212 0.000 0.739 134 K CB -0.444 31.925 32.500 -0.218 0.000 1.351 134 K HN -0.033 nan 8.250 nan 0.000 0.463 135 K N -0.186 120.099 120.400 -0.193 0.000 2.374 135 K HA 0.016 4.337 4.320 0.002 0.000 0.196 135 K C 0.950 177.450 176.600 -0.167 0.000 1.023 135 K CA 0.755 56.942 56.287 -0.166 0.000 1.103 135 K CB 0.465 32.866 32.500 -0.166 0.000 0.848 135 K HN 0.593 nan 8.250 nan 0.000 0.528 136 T N -1.054 113.385 114.554 -0.192 0.000 2.882 136 T HA 0.301 4.652 4.350 0.002 0.000 0.287 136 T C 0.435 175.045 174.700 -0.150 0.000 1.014 136 T CA -0.494 61.497 62.100 -0.182 0.000 1.049 136 T CB 1.358 70.098 68.868 -0.214 0.000 1.001 136 T HN 0.042 nan 8.240 nan 0.000 0.525 137 Q N 0.608 120.330 119.800 -0.129 0.000 2.139 137 Q HA 0.464 4.805 4.340 0.002 0.000 0.301 137 Q C 0.274 176.251 176.000 -0.037 0.000 0.874 137 Q CA -0.549 55.213 55.803 -0.068 0.000 1.116 137 Q CB 0.939 29.646 28.738 -0.053 0.000 1.278 137 Q HN 1.308 nan 8.270 nan 0.000 0.426 138 G N 0.427 109.181 108.800 -0.077 0.000 2.587 138 G HA2 -0.159 3.802 3.960 0.002 0.000 0.686 138 G HA3 -0.159 3.802 3.960 0.002 0.000 0.686 138 G C -1.406 173.457 174.900 -0.061 0.000 1.236 138 G CA -1.194 43.905 45.100 -0.001 0.000 0.820 138 G HN 0.189 nan 8.290 nan 0.000 0.645 139 W N 1.073 122.448 121.300 0.124 0.000 2.316 139 W HA 0.574 5.236 4.660 0.002 0.000 0.321 139 W C 0.866 177.433 176.519 0.080 0.000 1.203 139 W CA -0.503 56.903 57.345 0.101 0.000 1.214 139 W CB 0.839 30.340 29.460 0.069 0.000 1.169 139 W HN 0.476 nan 8.180 nan 0.000 0.561 140 E N 2.732 123.121 120.200 0.315 0.000 2.390 140 E HA 0.131 4.482 4.350 0.002 0.000 0.261 140 E C -1.947 174.735 176.600 0.137 0.000 1.076 140 E CA -1.629 54.885 56.400 0.191 0.000 0.905 140 E CB -0.261 29.514 29.700 0.126 0.000 0.984 140 E HN 0.004 nan 8.360 nan 0.000 0.427 141 P HA -0.059 nan 4.420 nan 0.000 0.266 141 P C -0.567 176.725 177.300 -0.013 0.000 1.193 141 P CA 0.455 63.572 63.100 0.028 0.000 0.770 141 P CB 0.520 32.232 31.700 0.021 0.000 0.836 142 S N 0.238 115.902 115.700 -0.061 0.000 2.685 142 S HA 0.736 5.207 4.470 0.002 0.000 0.282 142 S C -1.040 173.495 174.600 -0.108 0.000 1.159 142 S CA -0.685 57.454 58.200 -0.101 0.000 0.833 142 S CB 1.458 64.544 63.200 -0.191 0.000 1.151 142 S HN 0.232 nan 8.310 nan 0.000 0.485 143 T N 1.301 115.791 114.554 -0.108 0.000 2.906 143 T HA 0.454 4.805 4.350 0.002 0.000 0.302 143 T C -0.908 173.722 174.700 -0.118 0.000 1.002 143 T CA -0.440 61.602 62.100 -0.095 0.000 0.988 143 T CB 1.188 70.024 68.868 -0.053 0.000 0.972 143 T HN 0.715 nan 8.240 nan 0.000 0.447 144 E N 3.035 123.148 120.200 -0.145 0.000 2.301 144 E HA 0.317 4.668 4.350 0.002 0.000 0.275 144 E C -0.335 176.191 176.600 -0.124 0.000 1.030 144 E CA -0.883 55.425 56.400 -0.154 0.000 0.852 144 E CB 0.665 30.266 29.700 -0.166 0.000 1.060 144 E HN 0.372 nan 8.360 nan 0.000 0.401 145 R N 4.141 124.585 120.500 -0.093 0.000 2.387 145 R HA 0.447 4.788 4.340 0.002 0.000 0.314 145 R C -0.915 175.346 176.300 -0.066 0.000 0.958 145 R CA -0.842 55.221 56.100 -0.062 0.000 0.846 145 R CB 0.691 31.005 30.300 0.023 0.000 1.147 145 R HN 0.398 nan 8.270 nan 0.000 0.447 146 L N 3.920 125.046 121.223 -0.161 0.000 2.381 146 L HA 0.626 4.967 4.340 0.002 0.000 0.268 146 L C -0.518 176.325 176.870 -0.045 0.000 0.997 146 L CA -0.766 53.948 54.840 -0.209 0.000 0.818 146 L CB 1.413 43.191 42.059 -0.467 0.000 1.310 146 L HN 0.568 nan 8.230 nan 0.000 0.416 147 F N 0.387 120.273 119.950 -0.107 0.000 2.643 147 F HA 0.971 5.499 4.527 0.002 0.000 0.314 147 F C -0.557 175.204 175.800 -0.064 0.000 1.096 147 F CA -1.377 56.591 58.000 -0.054 0.000 0.953 147 F CB 1.334 40.315 39.000 -0.033 0.000 1.345 147 F HN 0.500 nan 8.300 nan 0.000 0.468 148 A N 2.325 125.198 122.820 0.088 0.000 2.310 148 A HA 0.796 5.117 4.320 0.002 0.000 0.299 148 A C -0.545 177.079 177.584 0.067 0.000 1.147 148 A CA -0.738 51.275 52.037 -0.040 0.000 0.818 148 A CB 0.793 19.799 19.000 0.010 0.000 1.096 148 A HN 0.965 nan 8.150 nan 0.000 0.495 149 R N 2.390 122.865 120.500 -0.041 0.000 2.515 149 R HA 0.305 4.646 4.340 0.002 0.000 0.278 149 R C -1.394 174.908 176.300 0.003 0.000 1.107 149 R CA -0.423 55.701 56.100 0.041 0.000 0.945 149 R CB 0.902 31.255 30.300 0.087 0.000 1.219 149 R HN 0.786 nan 8.270 nan 0.000 0.434 150 D N 3.486 123.904 120.400 0.030 0.000 2.686 150 D HA -0.194 4.447 4.640 0.002 0.000 0.235 150 D C 0.769 177.087 176.300 0.031 0.000 1.160 150 D CA 2.132 56.148 54.000 0.027 0.000 0.645 150 D CB -0.848 39.966 40.800 0.024 0.000 1.039 150 D HN 1.099 nan 8.370 nan 0.000 0.423 151 G N -1.295 107.527 108.800 0.037 0.000 2.184 151 G HA2 -0.359 3.602 3.960 0.002 0.000 0.264 151 G HA3 -0.359 3.602 3.960 0.002 0.000 0.264 151 G C 0.413 175.383 174.900 0.117 0.000 0.975 151 G CA 0.886 46.033 45.100 0.078 0.000 0.642 151 G HN 0.466 nan 8.290 nan 0.000 0.536 152 M N -0.600 119.001 119.600 0.002 0.000 2.644 152 M HA 0.725 5.206 4.480 0.002 0.000 0.316 152 M C -0.522 175.576 176.300 -0.337 0.000 1.200 152 M CA -1.083 54.172 55.300 -0.076 0.000 0.944 152 M CB 1.853 34.433 32.600 -0.034 0.000 1.691 152 M HN -0.003 nan 8.290 nan 0.000 0.471 153 L N 2.684 123.596 121.223 -0.519 0.000 2.296 153 L HA 0.510 4.851 4.340 0.002 0.000 0.286 153 L C -0.883 175.824 176.870 -0.272 0.000 1.023 153 L CA -0.263 54.275 54.840 -0.503 0.000 0.812 153 L CB 1.211 42.843 42.059 -0.712 0.000 1.223 153 L HN 0.437 nan 8.230 nan 0.000 0.421 154 I N 3.519 123.783 120.570 -0.509 0.000 2.354 154 I HA 0.512 4.683 4.170 0.002 0.000 0.292 154 I C 0.635 176.519 176.117 -0.390 0.000 0.989 154 I CA -0.398 60.576 61.300 -0.543 0.000 1.188 154 I CB 1.086 38.510 38.000 -0.960 0.000 1.342 154 I HN 0.610 nan 8.210 nan 0.000 0.457 155 G N 5.708 114.410 108.800 -0.165 0.000 2.420 155 G HA2 0.548 4.509 3.960 0.002 0.000 0.331 155 G HA3 0.548 4.509 3.960 0.002 0.000 0.331 155 G C -0.645 174.193 174.900 -0.104 0.000 1.168 155 G CA -0.519 44.543 45.100 -0.063 0.000 0.936 155 G HN 0.601 nan 8.290 nan 0.000 0.479 156 N N 0.715 119.353 118.700 -0.104 0.000 2.310 156 N HA 0.383 5.123 4.740 0.002 0.000 0.292 156 N C -2.118 173.193 175.510 -0.331 0.000 1.049 156 N CA -0.482 52.444 53.050 -0.208 0.000 0.849 156 N CB 3.014 41.440 38.487 -0.101 0.000 1.532 156 N HN 0.495 nan 8.380 nan 0.000 0.479 157 D N 1.440 121.506 120.400 -0.557 0.000 2.990 157 D HA 0.284 4.925 4.640 0.002 0.000 0.227 157 D C -1.463 174.338 176.300 -0.832 0.000 1.249 157 D CA -0.233 53.429 54.000 -0.564 0.000 0.891 157 D CB 1.095 41.623 40.800 -0.453 0.000 1.647 157 D HN 0.280 nan 8.370 nan 0.000 0.530 158 Y N 2.936 123.116 120.300 -0.200 0.000 2.402 158 Y HA 0.418 4.969 4.550 0.002 0.000 0.332 158 Y C 0.557 176.340 175.900 -0.195 0.000 0.960 158 Y CA -0.672 57.328 58.100 -0.167 0.000 1.228 158 Y CB 1.028 39.428 38.460 -0.099 0.000 1.120 158 Y HN 0.128 nan 8.280 nan 0.000 0.491 159 M N 2.248 121.753 119.600 -0.160 0.000 2.706 159 M HA 0.837 5.318 4.480 0.002 0.000 0.304 159 M C -0.496 175.889 176.300 0.143 0.000 1.217 159 M CA -0.927 54.296 55.300 -0.129 0.000 0.922 159 M CB 2.016 34.322 32.600 -0.488 0.000 1.637 159 M HN 0.599 nan 8.290 nan 0.000 0.492 160 A N 1.931 124.928 122.820 0.295 0.000 2.437 160 A HA 0.699 5.020 4.320 0.002 0.000 0.293 160 A C -1.304 176.444 177.584 0.273 0.000 1.038 160 A CA -0.639 51.553 52.037 0.258 0.000 0.708 160 A CB 1.138 20.209 19.000 0.117 0.000 1.251 160 A HN 0.806 nan 8.150 nan 0.000 0.409 161 L N 2.647 123.911 121.223 0.068 0.000 2.290 161 L HA 0.294 4.635 4.340 0.002 0.000 0.284 161 L C 0.435 177.320 176.870 0.025 0.000 1.078 161 L CA -0.363 54.376 54.840 -0.168 0.000 0.815 161 L CB 1.201 43.090 42.059 -0.283 0.000 1.162 161 L HN 0.695 nan 8.230 nan 0.000 0.435 162 K N 4.293 124.671 120.400 -0.038 0.000 2.401 162 K HA 0.350 4.671 4.320 0.002 0.000 0.278 162 K C -0.796 175.697 176.600 -0.179 0.000 1.018 162 K CA -0.033 56.143 56.287 -0.185 0.000 0.981 162 K CB 0.632 33.071 32.500 -0.102 0.000 0.933 162 K HN 0.426 nan 8.250 nan 0.000 0.477 163 L N 2.119 123.210 121.223 -0.220 0.000 2.334 163 L HA 0.268 4.609 4.340 0.002 0.000 0.276 163 L C 0.426 177.215 176.870 -0.134 0.000 1.014 163 L CA -0.828 53.919 54.840 -0.155 0.000 0.815 163 L CB 1.604 43.586 42.059 -0.128 0.000 1.268 163 L HN 0.624 nan 8.230 nan 0.000 0.428 164 E N 1.536 121.670 120.200 -0.110 0.000 2.652 164 E HA 0.001 4.352 4.350 0.002 0.000 0.255 164 E C 0.832 177.388 176.600 -0.073 0.000 0.952 164 E CA 1.045 57.395 56.400 -0.082 0.000 0.947 164 E CB 0.317 29.971 29.700 -0.076 0.000 0.912 164 E HN 0.867 nan 8.360 nan 0.000 0.489 165 G N 2.955 111.720 108.800 -0.059 0.000 2.221 165 G HA2 -0.176 3.785 3.960 0.002 0.000 0.265 165 G HA3 -0.176 3.785 3.960 0.002 0.000 0.265 165 G C 0.487 175.356 174.900 -0.052 0.000 1.041 165 G CA 0.342 45.414 45.100 -0.047 0.000 0.807 165 G HN 1.222 nan 8.290 nan 0.000 0.502 166 G N -2.104 106.651 108.800 -0.075 0.000 2.730 166 G HA2 0.535 4.496 3.960 0.002 0.000 0.686 166 G HA3 0.535 4.496 3.960 0.002 0.000 0.686 166 G C 1.191 176.026 174.900 -0.108 0.000 1.343 166 G CA 0.868 45.917 45.100 -0.086 0.000 0.826 166 G HN 2.736 nan 8.290 nan 0.000 0.582 167 G N -0.599 108.133 108.800 -0.113 0.000 2.707 167 G HA2 0.446 4.407 3.960 0.002 0.000 0.686 167 G HA3 0.446 4.407 3.960 0.002 0.000 0.686 167 G C -0.664 174.072 174.900 -0.273 0.000 1.315 167 G CA 0.606 45.667 45.100 -0.066 0.000 0.832 167 G HN 2.112 nan 8.290 nan 0.000 0.573 168 H N -1.438 117.672 119.070 0.066 0.000 2.895 168 H HA 0.652 5.209 4.556 0.002 0.000 0.373 168 H C -1.088 174.346 175.328 0.176 0.000 1.174 168 H CA -0.481 55.624 56.048 0.095 0.000 1.144 168 H CB 1.943 31.752 29.762 0.078 0.000 1.793 168 H HN 0.776 nan 8.280 nan 0.000 0.551 169 Y N 2.589 122.975 120.300 0.142 0.000 2.328 169 Y HA 0.505 5.056 4.550 0.002 0.000 0.336 169 Y C -1.704 174.324 175.900 0.213 0.000 0.960 169 Y CA -1.006 57.180 58.100 0.143 0.000 1.134 169 Y CB 0.579 39.087 38.460 0.081 0.000 1.166 169 Y HN 0.482 nan 8.280 nan 0.000 0.464 170 L N 5.852 127.064 121.223 -0.018 0.000 2.334 170 L HA 0.749 5.090 4.340 0.002 0.000 0.270 170 L C -0.774 176.029 176.870 -0.112 0.000 1.018 170 L CA -1.047 53.790 54.840 -0.005 0.000 0.811 170 L CB 1.864 43.955 42.059 0.054 0.000 1.271 170 L HN 0.741 nan 8.230 nan 0.000 0.443 171 C N 1.462 120.735 119.300 -0.046 0.000 2.811 171 C HA 0.281 4.742 4.460 0.002 0.000 0.352 171 C C -0.522 174.431 174.990 -0.061 0.000 1.098 171 C CA -0.574 58.343 59.018 -0.169 0.000 1.295 171 C CB 1.621 29.185 27.740 -0.295 0.000 1.758 171 C HN 0.958 nan 8.230 nan 0.000 0.488 172 E N 3.954 124.129 120.200 -0.041 0.000 2.200 172 E HA 0.496 4.847 4.350 0.002 0.000 0.283 172 E C -1.307 175.294 176.600 0.001 0.000 1.015 172 E CA -0.284 56.089 56.400 -0.045 0.000 0.819 172 E CB 0.565 30.305 29.700 0.068 0.000 1.081 172 E HN 0.501 nan 8.360 nan 0.000 0.397 173 F N 3.764 123.464 119.950 -0.416 0.000 2.408 173 F HA 0.404 4.932 4.527 0.001 0.000 0.344 173 F C 0.331 175.922 175.800 -0.347 0.000 1.112 173 F CA -0.898 56.880 58.000 -0.370 0.000 1.096 173 F CB 1.422 40.186 39.000 -0.393 0.000 1.129 173 F HN 0.273 nan 8.300 nan 0.000 0.486 174 K N 2.052 122.378 120.400 -0.124 0.000 2.463 174 K HA 0.603 4.924 4.320 0.002 0.000 0.255 174 K C -1.273 175.202 176.600 -0.208 0.000 0.942 174 K CA -0.485 55.712 56.287 -0.149 0.000 0.814 174 K CB 1.538 33.973 32.500 -0.108 0.000 1.122 174 K HN 0.547 nan 8.250 nan 0.000 0.425 175 S N 1.507 117.043 115.700 -0.273 0.000 2.542 175 S HA 0.652 5.123 4.470 0.002 0.000 0.293 175 S C -1.122 173.166 174.600 -0.520 0.000 1.089 175 S CA -0.713 57.199 58.200 -0.480 0.000 0.961 175 S CB 1.774 64.510 63.200 -0.774 0.000 1.062 175 S HN 0.524 nan 8.310 nan 0.000 0.483 176 T N 2.773 117.013 114.554 -0.523 0.000 2.840 176 T HA 0.499 4.850 4.350 0.002 0.000 0.287 176 T C -1.507 173.013 174.700 -0.301 0.000 0.991 176 T CA -0.325 61.566 62.100 -0.349 0.000 0.964 176 T CB 0.264 69.039 68.868 -0.155 0.000 0.954 176 T HN 0.441 nan 8.240 nan 0.000 0.438 177 Y N 1.826 122.144 120.300 0.030 0.000 2.360 177 Y HA 0.604 5.155 4.550 0.001 0.000 0.337 177 Y C 0.538 176.569 175.900 0.218 0.000 1.039 177 Y CA -0.978 57.242 58.100 0.199 0.000 1.109 177 Y CB 1.484 40.068 38.460 0.206 0.000 1.201 177 Y HN 0.332 nan 8.280 nan 0.000 0.458 178 K N 2.512 123.207 120.400 0.492 0.000 2.640 178 K HA 0.706 5.027 4.320 0.002 0.000 0.245 178 K C -0.921 175.876 176.600 0.327 0.000 0.962 178 K CA -0.516 55.984 56.287 0.355 0.000 0.896 178 K CB 0.898 33.524 32.500 0.212 0.000 1.147 178 K HN 0.870 nan 8.250 nan 0.000 0.445 179 A N 3.146 126.093 122.820 0.211 0.000 2.466 179 A HA 0.112 4.433 4.320 0.002 0.000 0.238 179 A C 0.416 177.997 177.584 -0.005 0.000 1.074 179 A CA 0.139 52.147 52.037 -0.049 0.000 0.774 179 A CB 0.314 19.055 19.000 -0.432 0.000 1.015 179 A HN 0.867 nan 8.150 nan 0.000 0.498 180 K N -0.005 120.368 120.400 -0.045 0.000 2.487 180 K HA 0.034 4.355 4.320 0.002 0.000 0.192 180 K C 0.137 176.711 176.600 -0.043 0.000 1.027 180 K CA 0.849 57.116 56.287 -0.032 0.000 1.054 180 K CB -0.096 32.379 32.500 -0.041 0.000 0.824 180 K HN 0.745 nan 8.250 nan 0.000 0.510 181 K N -0.461 119.895 120.400 -0.073 0.000 2.533 181 K HA 0.422 4.743 4.320 0.002 0.000 0.272 181 K C -3.185 173.368 176.600 -0.078 0.000 0.985 181 K CA -2.205 54.044 56.287 -0.063 0.000 0.876 181 K CB 1.089 33.552 32.500 -0.063 0.000 1.452 181 K HN -0.354 nan 8.250 nan 0.000 0.439 182 P HA 0.061 nan 4.420 nan 0.000 0.268 182 P C -0.773 176.479 177.300 -0.080 0.000 1.205 182 P CA -0.563 62.510 63.100 -0.045 0.000 0.771 182 P CB 0.854 32.541 31.700 -0.021 0.000 0.858 183 V N 0.434 120.293 119.914 -0.092 0.000 3.130 183 V HA 0.564 4.685 4.120 0.002 0.000 0.310 183 V C -0.223 175.837 176.094 -0.057 0.000 1.158 183 V CA -1.442 60.784 62.300 -0.123 0.000 1.029 183 V CB 2.128 33.781 31.823 -0.284 0.000 1.057 183 V HN 0.272 nan 8.190 nan 0.000 0.436 184 R N 2.462 122.927 120.500 -0.058 0.000 2.421 184 R HA 0.326 4.667 4.340 0.002 0.000 0.305 184 R C -0.474 175.820 176.300 -0.009 0.000 1.039 184 R CA -0.259 55.823 56.100 -0.029 0.000 1.003 184 R CB 0.399 30.677 30.300 -0.038 0.000 0.959 184 R HN 0.614 nan 8.270 nan 0.000 0.427 185 M N 5.300 124.911 119.600 0.019 0.000 2.180 185 M HA 0.268 4.749 4.480 0.002 0.000 0.358 185 M C -1.763 174.541 176.300 0.005 0.000 1.233 185 M CA -2.763 52.560 55.300 0.040 0.000 1.114 185 M CB 0.517 33.142 32.600 0.042 0.000 1.594 185 M HN 0.366 nan 8.290 nan 0.000 0.467 186 P HA 0.408 nan 4.420 nan 0.000 0.278 186 P C 0.024 177.356 177.300 0.052 0.000 1.266 186 P CA -0.360 62.723 63.100 -0.030 0.000 0.807 186 P CB 0.708 32.321 31.700 -0.144 0.000 1.094 187 G N 0.489 109.333 108.800 0.074 0.000 2.588 187 G HA2 0.363 4.324 3.960 0.002 0.000 0.281 187 G HA3 0.363 4.324 3.960 0.002 0.000 0.281 187 G C -0.215 174.829 174.900 0.239 0.000 1.236 187 G CA -0.910 44.265 45.100 0.125 0.000 0.969 187 G HN 0.735 nan 8.290 nan 0.000 0.504 188 R N -0.242 120.379 120.500 0.202 0.000 2.570 188 R HA 0.249 4.590 4.340 0.002 0.000 0.277 188 R C 0.008 176.460 176.300 0.254 0.000 1.039 188 R CA 0.116 56.346 56.100 0.218 0.000 1.065 188 R CB 0.182 30.571 30.300 0.148 0.000 0.964 188 R HN 0.850 nan 8.270 nan 0.000 0.428 189 H N 0.325 119.434 119.070 0.065 0.000 3.110 189 H HA 0.545 5.102 4.556 0.002 0.000 0.277 189 H C -1.169 174.161 175.328 0.003 0.000 1.571 189 H CA -1.165 54.899 56.048 0.026 0.000 1.206 189 H CB 1.178 30.946 29.762 0.011 0.000 1.852 189 H HN 0.761 nan 8.280 nan 0.000 0.629 190 E N -0.025 120.154 120.200 -0.035 0.000 2.429 190 E HA 0.620 4.971 4.350 0.002 0.000 0.276 190 E C -0.988 175.541 176.600 -0.118 0.000 0.953 190 E CA -0.816 55.514 56.400 -0.116 0.000 0.787 190 E CB 3.261 32.927 29.700 -0.057 0.000 1.307 190 E HN 0.402 nan 8.360 nan 0.000 0.458 191 I N 1.556 122.040 120.570 -0.143 0.000 2.468 191 I HA 0.260 4.431 4.170 0.002 0.000 0.285 191 I C -1.147 174.891 176.117 -0.133 0.000 1.039 191 I CA -0.851 60.354 61.300 -0.157 0.000 1.074 191 I CB 1.649 39.544 38.000 -0.176 0.000 1.228 191 I HN 0.318 nan 8.210 nan 0.000 0.436 192 D N 6.652 126.985 120.400 -0.111 0.000 2.308 192 D HA 0.434 5.075 4.640 0.002 0.000 0.251 192 D C -0.150 176.097 176.300 -0.087 0.000 1.127 192 D CA 0.047 53.995 54.000 -0.087 0.000 0.876 192 D CB 1.182 41.946 40.800 -0.060 0.000 1.176 192 D HN 0.332 nan 8.370 nan 0.000 0.446 193 R N 1.729 122.179 120.500 -0.083 0.000 2.725 193 R HA 0.476 4.817 4.340 0.002 0.000 0.277 193 R C -0.483 175.794 176.300 -0.039 0.000 0.987 193 R CA -0.925 55.131 56.100 -0.073 0.000 0.901 193 R CB 2.604 32.837 30.300 -0.112 0.000 1.207 193 R HN 0.219 nan 8.270 nan 0.000 0.463 194 K N 2.560 122.954 120.400 -0.011 0.000 2.426 194 K HA 0.400 4.721 4.320 0.002 0.000 0.254 194 K C -1.676 174.949 176.600 0.042 0.000 0.936 194 K CA -0.762 55.540 56.287 0.025 0.000 0.801 194 K CB 1.326 33.846 32.500 0.033 0.000 1.139 194 K HN 0.296 nan 8.250 nan 0.000 0.424 195 L N 4.054 125.325 121.223 0.080 0.000 2.372 195 L HA 0.536 4.877 4.340 0.002 0.000 0.274 195 L C -1.733 175.243 176.870 0.177 0.000 0.988 195 L CA -0.096 54.814 54.840 0.118 0.000 0.833 195 L CB 1.590 43.714 42.059 0.108 0.000 1.236 195 L HN 0.649 nan 8.230 nan 0.000 0.410 196 D N 3.759 124.252 120.400 0.155 0.000 2.481 196 D HA 0.364 5.005 4.640 0.002 0.000 0.244 196 D C -0.781 175.620 176.300 0.169 0.000 1.057 196 D CA -0.224 53.871 54.000 0.160 0.000 0.848 196 D CB 3.044 43.911 40.800 0.112 0.000 1.388 196 D HN 0.262 nan 8.370 nan 0.000 0.475 197 V N 2.233 122.259 119.914 0.187 0.000 2.405 197 V HA 0.078 4.199 4.120 0.002 0.000 0.264 197 V C 1.649 177.808 176.094 0.108 0.000 1.048 197 V CA 0.264 62.659 62.300 0.158 0.000 0.966 197 V CB 0.822 32.757 31.823 0.187 0.000 1.015 197 V HN 0.727 nan 8.190 nan 0.000 0.477 198 T N 0.303 114.894 114.554 0.061 0.000 3.044 198 T HA 0.188 4.539 4.350 0.002 0.000 0.250 198 T C 0.603 175.293 174.700 -0.017 0.000 1.081 198 T CA 0.467 62.584 62.100 0.028 0.000 1.040 198 T CB 0.283 69.160 68.868 0.016 0.000 0.962 198 T HN 0.759 nan 8.240 nan 0.000 0.506 199 S N 1.052 116.730 115.700 -0.037 0.000 2.580 199 S HA 0.480 4.951 4.470 0.002 0.000 0.281 199 S C -1.676 172.814 174.600 -0.182 0.000 1.129 199 S CA -0.931 57.182 58.200 -0.145 0.000 0.862 199 S CB 1.130 64.242 63.200 -0.147 0.000 1.090 199 S HN 0.756 nan 8.310 nan 0.000 0.451 200 H N 1.000 119.865 119.070 -0.341 0.000 3.014 200 H HA 0.554 5.111 4.556 0.001 0.000 0.337 200 H C -1.041 174.025 175.328 -0.435 0.000 1.320 200 H CA -0.841 54.893 56.048 -0.522 0.000 1.128 200 H CB 0.510 29.674 29.762 -0.997 0.000 1.862 200 H HN 0.744 nan 8.280 nan 0.000 0.536 201 N N 0.394 118.908 118.700 -0.311 0.000 2.413 201 N HA 0.146 4.887 4.740 0.002 0.000 0.266 201 N C 1.034 176.452 175.510 -0.153 0.000 1.238 201 N CA -0.726 52.185 53.050 -0.232 0.000 0.972 201 N CB 1.320 39.716 38.487 -0.151 0.000 1.210 201 N HN 0.701 nan 8.380 nan 0.000 0.547 202 R N -0.649 119.796 120.500 -0.091 0.000 2.133 202 R HA -0.212 4.129 4.340 0.002 0.000 0.245 202 R C 0.035 176.363 176.300 0.046 0.000 1.137 202 R CA 2.536 58.627 56.100 -0.015 0.000 0.947 202 R CB -0.446 29.845 30.300 -0.016 0.000 0.865 202 R HN 0.854 nan 8.270 nan 0.000 0.437 203 D N -2.276 118.143 120.400 0.032 0.000 2.388 203 D HA -0.042 4.599 4.640 0.002 0.000 0.221 203 D C -0.489 175.924 176.300 0.187 0.000 1.133 203 D CA -0.351 53.710 54.000 0.102 0.000 0.831 203 D CB -0.329 40.496 40.800 0.042 0.000 0.962 203 D HN 0.272 nan 8.370 nan 0.000 0.502 204 Y N 0.131 120.383 120.300 -0.080 0.000 3.477 204 Y HA -0.275 4.276 4.550 0.001 0.000 0.216 204 Y C 1.408 177.221 175.900 -0.145 0.000 1.296 204 Y CA 0.856 58.850 58.100 -0.176 0.000 1.535 204 Y CB -2.627 35.723 38.460 -0.184 0.000 1.482 204 Y HN 0.318 nan 8.280 nan 0.000 0.597 205 T N -5.666 108.878 114.554 -0.017 0.000 3.022 205 T HA 0.331 4.682 4.350 0.002 0.000 0.250 205 T C 0.590 175.272 174.700 -0.031 0.000 1.060 205 T CA 0.487 62.598 62.100 0.019 0.000 1.013 205 T CB 0.798 69.688 68.868 0.035 0.000 0.982 205 T HN 0.317 nan 8.240 nan 0.000 0.508 206 S N 0.669 116.295 115.700 -0.125 0.000 2.707 206 S HA 0.663 5.134 4.470 0.002 0.000 0.303 206 S C -1.246 173.192 174.600 -0.270 0.000 1.132 206 S CA -0.514 57.597 58.200 -0.148 0.000 1.046 206 S CB 1.268 64.401 63.200 -0.111 0.000 1.004 206 S HN 0.226 nan 8.310 nan 0.000 0.483 207 V N 4.544 124.266 119.914 -0.320 0.000 2.841 207 V HA 0.591 4.712 4.120 0.002 0.000 0.310 207 V C -0.768 175.196 176.094 -0.216 0.000 1.090 207 V CA -0.840 61.206 62.300 -0.422 0.000 0.930 207 V CB 2.177 33.410 31.823 -0.984 0.000 1.014 207 V HN 0.878 nan 8.190 nan 0.000 0.425 208 E N 2.892 123.003 120.200 -0.148 0.000 2.187 208 E HA 0.619 4.970 4.350 0.002 0.000 0.268 208 E C -1.304 175.298 176.600 0.002 0.000 0.896 208 E CA -0.714 55.653 56.400 -0.055 0.000 0.766 208 E CB 2.446 32.112 29.700 -0.056 0.000 1.142 208 E HN 0.695 nan 8.360 nan 0.000 0.408 209 Q N 1.000 120.840 119.800 0.067 0.000 2.387 209 Q HA 0.639 4.980 4.340 0.002 0.000 0.273 209 Q C -0.666 175.388 176.000 0.089 0.000 1.089 209 Q CA -1.053 54.820 55.803 0.117 0.000 0.824 209 Q CB 2.016 30.881 28.738 0.211 0.000 1.367 209 Q HN 0.696 nan 8.270 nan 0.000 0.443 210 C N -1.170 118.182 119.300 0.088 0.000 2.614 210 C HA 0.861 5.322 4.460 0.002 0.000 0.320 210 C C -0.547 174.488 174.990 0.075 0.000 1.200 210 C CA -0.535 58.523 59.018 0.067 0.000 1.700 210 C CB 1.494 29.264 27.740 0.050 0.000 2.275 210 C HN 1.075 nan 8.230 nan 0.000 0.492 211 E N 1.409 121.642 120.200 0.054 0.000 2.314 211 E HA 0.680 5.031 4.350 0.002 0.000 0.272 211 E C -1.444 175.176 176.600 0.034 0.000 0.884 211 E CA -0.629 55.795 56.400 0.042 0.000 0.753 211 E CB 1.577 31.292 29.700 0.025 0.000 1.213 211 E HN 0.726 nan 8.360 nan 0.000 0.432 212 I N 2.490 123.075 120.570 0.026 0.000 2.404 212 I HA 0.595 4.766 4.170 0.002 0.000 0.293 212 I C -0.522 175.592 176.117 -0.004 0.000 0.992 212 I CA -0.712 60.602 61.300 0.023 0.000 1.149 212 I CB 1.105 39.120 38.000 0.024 0.000 1.315 212 I HN 0.590 nan 8.210 nan 0.000 0.446 213 A N 8.049 130.863 122.820 -0.010 0.000 2.385 213 A HA 0.806 5.127 4.320 0.002 0.000 0.290 213 A C -0.852 176.695 177.584 -0.062 0.000 1.094 213 A CA -0.415 51.590 52.037 -0.053 0.000 0.729 213 A CB 1.025 19.979 19.000 -0.076 0.000 1.194 213 A HN 0.614 nan 8.150 nan 0.000 0.442 214 I N 2.555 123.070 120.570 -0.091 0.000 2.439 214 I HA 0.474 4.645 4.170 0.002 0.000 0.285 214 I C 0.667 176.666 176.117 -0.197 0.000 1.021 214 I CA -0.634 60.597 61.300 -0.114 0.000 1.091 214 I CB 1.922 39.887 38.000 -0.058 0.000 1.242 214 I HN 0.748 nan 8.210 nan 0.000 0.439 215 A N 7.416 130.023 122.820 -0.355 0.000 2.462 215 A HA 0.596 4.917 4.320 0.002 0.000 0.243 215 A C -0.127 177.284 177.584 -0.289 0.000 1.076 215 A CA -0.148 51.624 52.037 -0.442 0.000 0.773 215 A CB 0.263 18.658 19.000 -1.007 0.000 1.010 215 A HN 0.633 nan 8.150 nan 0.000 0.493 216 R N 1.113 121.494 120.500 -0.199 0.000 2.740 216 R HA 0.371 4.711 4.340 0.002 0.000 0.282 216 R C -0.565 175.653 176.300 -0.137 0.000 0.969 216 R CA -0.695 55.324 56.100 -0.136 0.000 0.918 216 R CB 0.864 31.139 30.300 -0.043 0.000 1.175 216 R HN 0.861 nan 8.270 nan 0.000 0.464 217 H N 0.100 119.183 119.070 0.022 0.000 2.732 217 H HA 0.061 4.618 4.556 0.002 0.000 0.351 217 H C 0.100 175.453 175.328 0.043 0.000 1.090 217 H CA 0.281 56.356 56.048 0.045 0.000 1.431 217 H CB 1.172 30.953 29.762 0.032 0.000 1.447 217 H HN 0.321 nan 8.280 nan 0.000 0.582 218 S N 2.746 118.546 115.700 0.166 0.000 2.410 218 S HA 0.157 4.628 4.470 0.002 0.000 0.304 218 S C 0.546 175.203 174.600 0.095 0.000 1.095 218 S CA -0.820 57.443 58.200 0.105 0.000 1.089 218 S CB -0.040 63.210 63.200 0.083 0.000 0.968 218 S HN 0.416 nan 8.310 nan 0.000 0.480 219 L N 5.746 127.010 121.223 0.068 0.000 2.685 219 L HA 0.368 4.709 4.340 0.002 0.000 0.233 219 L C 1.162 178.048 176.870 0.026 0.000 1.173 219 L CA 0.503 55.368 54.840 0.042 0.000 0.961 219 L CB -0.033 42.043 42.059 0.028 0.000 1.217 219 L HN 0.711 nan 8.230 nan 0.000 0.478 220 L N -0.768 120.471 121.223 0.026 0.000 2.591 220 L HA 0.369 4.710 4.340 0.002 0.000 0.228 220 L C 1.187 178.061 176.870 0.006 0.000 1.133 220 L CA 0.238 55.085 54.840 0.012 0.000 0.880 220 L CB -0.704 41.361 42.059 0.010 0.000 1.033 220 L HN 0.414 nan 8.230 nan 0.000 0.450 221 G N 0.000 108.807 108.800 0.011 0.000 5.446 221 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 221 G CA 0.000 45.103 45.100 0.004 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925