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 1m6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 G N -0.132 108.678 108.800 0.017 0.000 2.488 2 G HA2 0.520 4.453 3.960 -0.044 0.000 0.318 2 G HA3 0.520 4.453 3.960 -0.044 0.000 0.318 2 G C -0.920 173.989 174.900 0.015 0.000 1.188 2 G CA -0.129 44.981 45.100 0.017 0.000 0.944 2 G HN 0.694 nan 8.290 nan 0.000 0.495 3 D N 0.509 120.915 120.400 0.011 0.000 2.428 3 D HA 0.415 5.029 4.640 -0.044 0.000 0.221 3 D C 1.294 177.604 176.300 0.017 0.000 1.123 3 D CA -0.043 53.962 54.000 0.009 0.000 0.869 3 D CB 1.167 41.966 40.800 -0.001 0.000 1.032 3 D HN 0.279 nan 8.370 nan 0.000 0.506 4 A N 4.173 127.014 122.820 0.034 0.000 1.908 4 A HA -0.207 4.086 4.320 -0.044 0.000 0.218 4 A C 1.911 179.542 177.584 0.078 0.000 1.181 4 A CA 1.624 53.707 52.037 0.077 0.000 0.627 4 A CB -0.478 18.562 19.000 0.067 0.000 0.818 4 A HN 0.721 nan 8.150 nan 0.000 0.445 5 E N -0.167 120.053 120.200 0.034 0.000 2.077 5 E HA -0.143 4.181 4.350 -0.044 0.000 0.193 5 E C 2.114 178.682 176.600 -0.053 0.000 0.989 5 E CA 1.079 57.479 56.400 0.001 0.000 0.800 5 E CB -0.261 29.438 29.700 -0.002 0.000 0.746 5 E HN 0.542 nan 8.360 nan 0.000 0.452 6 A N 0.697 123.490 122.820 -0.044 0.000 1.898 6 A HA -0.070 4.224 4.320 -0.044 0.000 0.216 6 A C 2.412 179.930 177.584 -0.110 0.000 1.181 6 A CA 1.595 53.593 52.037 -0.065 0.000 0.620 6 A CB -1.056 17.920 19.000 -0.040 0.000 0.819 6 A HN 0.447 nan 8.150 nan 0.000 0.442 7 G N -0.946 107.791 108.800 -0.105 0.000 2.443 7 G HA2 -0.238 3.696 3.960 -0.044 0.000 0.219 7 G HA3 -0.238 3.696 3.960 -0.044 0.000 0.219 7 G C 1.528 176.146 174.900 -0.469 0.000 1.131 7 G CA 0.979 45.975 45.100 -0.172 0.000 0.775 7 G HN 0.645 nan 8.290 nan 0.000 0.547 8 Q N 0.178 119.613 119.800 -0.608 0.000 2.234 8 Q HA -0.036 4.278 4.340 -0.044 0.000 0.206 8 Q C 2.289 177.944 176.000 -0.573 0.000 0.980 8 Q CA 1.444 56.630 55.803 -1.029 0.000 0.869 8 Q CB -0.401 28.014 28.738 -0.538 0.000 0.912 8 Q HN 0.383 nan 8.270 nan 0.000 0.436 9 G N -0.358 108.243 108.800 -0.331 0.000 3.042 9 G HA2 -0.002 3.932 3.960 -0.044 0.000 0.212 9 G HA3 -0.002 3.932 3.960 -0.044 0.000 0.212 9 G C 0.585 175.385 174.900 -0.168 0.000 1.166 9 G CA -0.184 44.792 45.100 -0.207 0.000 0.767 9 G HN 0.198 nan 8.290 nan 0.000 0.546 10 K N 0.394 120.675 120.400 -0.198 0.000 2.478 10 K HA 0.229 4.523 4.320 -0.044 0.000 0.205 10 K C 0.735 177.277 176.600 -0.097 0.000 1.033 10 K CA -0.024 56.191 56.287 -0.120 0.000 1.091 10 K CB 1.319 33.764 32.500 -0.092 0.000 0.844 10 K HN 0.233 nan 8.250 nan 0.000 0.507 11 V N -3.883 115.951 119.914 -0.133 0.000 3.078 11 V HA 0.394 4.487 4.120 -0.044 0.000 0.344 11 V C 1.390 177.489 176.094 0.007 0.000 1.409 11 V CA -0.049 62.229 62.300 -0.037 0.000 1.146 11 V CB 0.424 32.212 31.823 -0.058 0.000 1.126 11 V HN 0.082 nan 8.190 nan 0.000 0.513 12 A N 0.806 123.613 122.820 -0.022 0.000 1.908 12 A HA -0.124 4.169 4.320 -0.044 0.000 0.218 12 A C 2.217 179.817 177.584 0.027 0.000 1.181 12 A CA 2.411 54.448 52.037 -0.000 0.000 0.627 12 A CB -0.582 18.408 19.000 -0.016 0.000 0.818 12 A HN 0.798 nan 8.150 nan 0.000 0.445 13 V N -0.232 119.697 119.914 0.026 0.000 2.626 13 V HA -0.243 3.851 4.120 -0.044 0.000 0.252 13 V C 2.304 178.425 176.094 0.046 0.000 1.067 13 V CA 2.177 64.493 62.300 0.027 0.000 1.081 13 V CB -0.810 31.023 31.823 0.016 0.000 0.686 13 V HN 0.736 nan 8.190 nan 0.000 0.468 14 C N 0.433 119.789 119.300 0.093 0.000 2.448 14 C HA 0.093 4.527 4.460 -0.044 0.000 0.280 14 C C 2.763 177.845 174.990 0.153 0.000 1.398 14 C CA 0.251 59.364 59.018 0.157 0.000 1.774 14 C CB -1.896 26.008 27.740 0.273 0.000 1.888 14 C HN 0.648 nan 8.230 nan 0.000 0.519 15 G N 1.117 109.997 108.800 0.132 0.000 2.418 15 G HA2 -0.026 3.908 3.960 -0.044 0.000 0.217 15 G HA3 -0.026 3.908 3.960 -0.044 0.000 0.217 15 G C 1.899 176.856 174.900 0.095 0.000 1.158 15 G CA 1.001 46.184 45.100 0.138 0.000 0.771 15 G HN 0.600 nan 8.290 nan 0.000 0.545 16 A N -0.232 122.619 122.820 0.052 0.000 1.917 16 A HA -0.138 4.156 4.320 -0.044 0.000 0.219 16 A C 2.558 180.164 177.584 0.038 0.000 1.182 16 A CA 2.054 54.114 52.037 0.040 0.000 0.633 16 A CB -0.865 18.147 19.000 0.019 0.000 0.819 16 A HN 0.455 nan 8.150 nan 0.000 0.448 17 C N -2.728 116.532 119.300 -0.068 0.000 2.568 17 C HA 0.153 4.586 4.460 -0.044 0.000 0.284 17 C C 2.386 177.298 174.990 -0.129 0.000 1.338 17 C CA 0.622 59.500 59.018 -0.233 0.000 1.724 17 C CB -1.128 26.056 27.740 -0.928 0.000 2.131 17 C HN 0.684 nan 8.230 nan 0.000 0.513 18 H N 0.637 119.694 119.070 -0.022 0.000 2.551 18 H HA 0.267 4.796 4.556 -0.046 0.000 0.266 18 H C 1.360 176.730 175.328 0.069 0.000 0.964 18 H CA 1.245 57.287 56.048 -0.010 0.000 1.180 18 H CB -0.212 29.451 29.762 -0.166 0.000 1.408 18 H HN 0.606 nan 8.280 nan 0.000 0.563 19 G N 0.366 109.285 108.800 0.198 0.000 2.712 19 G HA2 -0.252 3.681 3.960 -0.044 0.000 0.686 19 G HA3 -0.252 3.681 3.960 -0.044 0.000 0.686 19 G C 1.085 176.136 174.900 0.252 0.000 1.321 19 G CA -0.022 45.191 45.100 0.188 0.000 0.813 19 G HN 0.238 nan 8.290 nan 0.000 0.599 20 V N -1.977 118.061 119.914 0.208 0.000 2.490 20 V HA -0.012 4.081 4.120 -0.044 0.000 0.250 20 V C 2.035 178.334 176.094 0.341 0.000 1.061 20 V CA 2.677 65.116 62.300 0.232 0.000 1.064 20 V CB -0.424 31.488 31.823 0.148 0.000 0.670 20 V HN 1.080 nan 8.190 nan 0.000 0.461 21 D N -0.069 120.501 120.400 0.283 0.000 2.369 21 D HA 0.257 4.871 4.640 -0.044 0.000 0.211 21 D C 1.552 178.031 176.300 0.297 0.000 1.077 21 D CA 0.539 54.679 54.000 0.233 0.000 0.842 21 D CB 0.328 41.194 40.800 0.110 0.000 0.947 21 D HN 0.848 nan 8.370 nan 0.000 0.509 22 G N 0.848 109.874 108.800 0.378 0.000 2.141 22 G HA2 -0.254 3.680 3.960 -0.044 0.000 0.242 22 G HA3 -0.254 3.680 3.960 -0.044 0.000 0.242 22 G C 0.009 174.946 174.900 0.062 0.000 0.982 22 G CA -0.173 45.021 45.100 0.157 0.000 0.662 22 G HN 0.353 nan 8.290 nan 0.000 0.527 23 N N 0.872 119.631 118.700 0.098 0.000 2.908 23 N HA 0.340 5.053 4.740 -0.044 0.000 0.316 23 N C 0.073 175.651 175.510 0.113 0.000 1.619 23 N CA 0.520 53.611 53.050 0.068 0.000 1.045 23 N CB 1.205 39.718 38.487 0.044 0.000 1.357 23 N HN 0.402 nan 8.380 nan 0.000 0.501 24 S N 1.219 117.019 115.700 0.166 0.000 2.601 24 S HA 0.351 4.794 4.470 -0.044 0.000 0.271 24 S C -1.340 173.406 174.600 0.243 0.000 1.305 24 S CA -1.228 57.081 58.200 0.181 0.000 1.022 24 S CB 1.122 64.436 63.200 0.191 0.000 0.940 24 S HN 0.181 nan 8.310 nan 0.000 0.525 25 P HA 0.136 nan 4.420 nan 0.000 0.241 25 P C 0.044 177.237 177.300 -0.177 0.000 1.191 25 P CA 0.181 63.322 63.100 0.069 0.000 0.771 25 P CB -0.362 31.352 31.700 0.023 0.000 0.929 26 A N 2.686 125.414 122.820 -0.153 0.000 2.505 26 A HA 0.194 4.488 4.320 -0.044 0.000 0.271 26 A C -1.030 176.195 177.584 -0.599 0.000 1.112 26 A CA -0.832 50.991 52.037 -0.356 0.000 0.781 26 A CB -0.367 18.420 19.000 -0.354 0.000 1.059 26 A HN 0.098 nan 8.150 nan 0.000 0.508 27 P HA -0.086 nan 4.420 nan 0.000 0.226 27 P C 0.566 177.692 177.300 -0.289 0.000 1.153 27 P CA 0.999 63.725 63.100 -0.624 0.000 0.777 27 P CB 0.200 31.704 31.700 -0.327 0.000 0.794 28 N N -1.138 117.371 118.700 -0.320 0.000 2.280 28 N HA 0.059 4.773 4.740 -0.044 0.000 0.192 28 N C -0.250 175.362 175.510 0.170 0.000 1.109 28 N CA 0.265 53.271 53.050 -0.072 0.000 0.855 28 N CB 0.133 38.529 38.487 -0.152 0.000 0.974 28 N HN 0.108 nan 8.380 nan 0.000 0.482 29 F N 3.011 122.966 119.950 0.009 0.000 2.405 29 F HA 0.404 4.903 4.527 -0.047 0.000 0.355 29 F C -1.853 173.929 175.800 -0.029 0.000 1.121 29 F CA -3.775 54.184 58.000 -0.069 0.000 1.112 29 F CB 0.637 39.506 39.000 -0.220 0.000 1.126 29 F HN -0.170 nan 8.300 nan 0.000 0.481 30 P HA 0.042 nan 4.420 nan 0.000 0.268 30 P C -0.516 176.734 177.300 -0.083 0.000 1.205 30 P CA -0.306 62.520 63.100 -0.457 0.000 0.771 30 P CB 0.796 31.784 31.700 -1.188 0.000 0.858 31 K N 2.614 122.922 120.400 -0.154 0.000 2.412 31 K HA 0.142 4.435 4.320 -0.044 0.000 0.281 31 K C 1.034 177.530 176.600 -0.174 0.000 1.027 31 K CA -0.120 56.084 56.287 -0.138 0.000 0.989 31 K CB 0.418 32.785 32.500 -0.223 0.000 0.935 31 K HN 0.464 nan 8.250 nan 0.000 0.475 32 L N 1.685 122.772 121.223 -0.227 0.000 2.515 32 L HA 0.150 4.463 4.340 -0.044 0.000 0.223 32 L C 0.849 177.650 176.870 -0.115 0.000 1.079 32 L CA -0.164 54.494 54.840 -0.302 0.000 0.857 32 L CB 0.250 41.816 42.059 -0.823 0.000 1.050 32 L HN 0.601 nan 8.230 nan 0.000 0.476 33 A N 0.728 123.517 122.820 -0.052 0.000 2.524 33 A HA 0.397 4.691 4.320 -0.044 0.000 0.250 33 A C 1.419 178.999 177.584 -0.007 0.000 1.078 33 A CA 0.775 52.821 52.037 0.015 0.000 0.761 33 A CB -0.341 18.664 19.000 0.009 0.000 1.012 33 A HN 0.588 nan 8.150 nan 0.000 0.500 34 G N 0.973 109.776 108.800 0.004 0.000 2.184 34 G HA2 -0.256 3.678 3.960 -0.044 0.000 0.264 34 G HA3 -0.256 3.678 3.960 -0.044 0.000 0.264 34 G C 0.393 175.305 174.900 0.020 0.000 0.975 34 G CA 0.723 45.824 45.100 0.001 0.000 0.642 34 G HN 1.225 nan 8.290 nan 0.000 0.536 35 Q N 1.045 120.866 119.800 0.036 0.000 2.421 35 Q HA 0.537 4.850 4.340 -0.044 0.000 0.255 35 Q C 1.133 177.190 176.000 0.094 0.000 1.013 35 Q CA 0.661 56.505 55.803 0.069 0.000 0.895 35 Q CB 0.378 29.177 28.738 0.101 0.000 1.271 35 Q HN 0.885 nan 8.270 nan 0.000 0.460 36 G N 1.918 110.786 108.800 0.115 0.000 2.432 36 G HA2 -0.001 3.933 3.960 -0.044 0.000 0.239 36 G HA3 -0.001 3.933 3.960 -0.044 0.000 0.239 36 G C 0.265 175.253 174.900 0.146 0.000 1.291 36 G CA 0.040 45.210 45.100 0.116 0.000 0.863 36 G HN 0.934 nan 8.290 nan 0.000 0.560 37 E N 1.553 121.810 120.200 0.096 0.000 2.077 37 E HA -0.189 4.135 4.350 -0.044 0.000 0.193 37 E C 2.295 178.947 176.600 0.087 0.000 0.989 37 E CA 0.917 57.369 56.400 0.086 0.000 0.800 37 E CB -0.007 29.726 29.700 0.056 0.000 0.746 37 E HN 0.629 nan 8.360 nan 0.000 0.452 38 R N -0.526 120.025 120.500 0.086 0.000 2.081 38 R HA -0.218 4.096 4.340 -0.044 0.000 0.235 38 R C 2.365 178.728 176.300 0.104 0.000 1.131 38 R CA 1.691 57.836 56.100 0.075 0.000 0.960 38 R CB -0.538 29.797 30.300 0.057 0.000 0.856 38 R HN 0.297 nan 8.270 nan 0.000 0.436 39 Y N 1.238 121.570 120.300 0.054 0.000 2.128 39 Y HA -0.208 4.323 4.550 -0.031 0.000 0.284 39 Y C 1.952 177.895 175.900 0.071 0.000 1.154 39 Y CA 1.859 60.008 58.100 0.081 0.000 1.149 39 Y CB -0.339 38.186 38.460 0.108 0.000 0.976 39 Y HN 0.046 nan 8.280 nan 0.000 0.505 40 L N -0.719 120.536 121.223 0.054 0.000 2.046 40 L HA -0.219 4.094 4.340 -0.044 0.000 0.208 40 L C 2.444 179.267 176.870 -0.078 0.000 1.077 40 L CA 1.233 56.049 54.840 -0.040 0.000 0.747 40 L CB -0.729 41.378 42.059 0.079 0.000 0.896 40 L HN 0.356 nan 8.230 nan 0.000 0.432 41 L N 0.384 121.593 121.223 -0.024 0.000 2.017 41 L HA -0.247 4.067 4.340 -0.044 0.000 0.208 41 L C 2.567 179.403 176.870 -0.057 0.000 1.073 41 L CA 1.894 56.722 54.840 -0.019 0.000 0.745 41 L CB -0.645 41.418 42.059 0.007 0.000 0.894 41 L HN 0.141 nan 8.230 nan 0.000 0.432 42 K N -1.277 119.072 120.400 -0.084 0.000 2.063 42 K HA -0.226 4.067 4.320 -0.044 0.000 0.208 42 K C 2.075 178.594 176.600 -0.136 0.000 1.048 42 K CA 1.671 57.904 56.287 -0.090 0.000 0.928 42 K CB -0.084 32.372 32.500 -0.073 0.000 0.713 42 K HN 0.412 nan 8.250 nan 0.000 0.442 43 Q N 0.692 120.332 119.800 -0.268 0.000 2.079 43 Q HA -0.122 4.191 4.340 -0.044 0.000 0.200 43 Q C 2.313 178.246 176.000 -0.111 0.000 0.974 43 Q CA 1.225 56.891 55.803 -0.228 0.000 0.840 43 Q CB -0.314 28.213 28.738 -0.352 0.000 0.898 43 Q HN 0.397 nan 8.270 nan 0.000 0.430 44 L N 0.623 121.791 121.223 -0.092 0.000 2.042 44 L HA -0.266 4.048 4.340 -0.044 0.000 0.210 44 L C 2.571 179.425 176.870 -0.027 0.000 1.076 44 L CA 1.453 56.268 54.840 -0.042 0.000 0.749 44 L CB -0.444 41.605 42.059 -0.018 0.000 0.893 44 L HN 0.282 nan 8.230 nan 0.000 0.432 45 Q N -0.359 119.424 119.800 -0.028 0.000 2.084 45 Q HA -0.209 4.104 4.340 -0.044 0.000 0.202 45 Q C 1.859 177.852 176.000 -0.011 0.000 0.978 45 Q CA 1.641 57.436 55.803 -0.015 0.000 0.844 45 Q CB -0.098 28.633 28.738 -0.011 0.000 0.898 45 Q HN 0.466 nan 8.270 nan 0.000 0.426 46 D N 0.445 120.834 120.400 -0.019 0.000 2.117 46 D HA -0.090 4.524 4.640 -0.044 0.000 0.198 46 D C 1.829 178.127 176.300 -0.003 0.000 0.982 46 D CA 0.901 54.897 54.000 -0.006 0.000 0.828 46 D CB -0.072 40.725 40.800 -0.005 0.000 0.967 46 D HN 0.231 nan 8.370 nan 0.000 0.464 47 I N 0.777 121.340 120.570 -0.010 0.000 2.252 47 I HA -0.231 3.913 4.170 -0.044 0.000 0.245 47 I C 2.431 178.549 176.117 0.001 0.000 1.102 47 I CA 0.915 62.214 61.300 -0.002 0.000 1.385 47 I CB -0.126 37.871 38.000 -0.004 0.000 1.064 47 I HN -0.049 nan 8.210 nan 0.000 0.414 48 K N 1.409 121.808 120.400 -0.002 0.000 2.032 48 K HA -0.221 4.072 4.320 -0.044 0.000 0.209 48 K C 2.190 178.792 176.600 0.003 0.000 1.048 48 K CA 1.745 58.033 56.287 0.001 0.000 0.927 48 K CB -0.137 32.364 32.500 0.001 0.000 0.712 48 K HN 0.294 nan 8.250 nan 0.000 0.441 49 A N 0.284 123.106 122.820 0.003 0.000 1.930 49 A HA -0.026 4.267 4.320 -0.044 0.000 0.217 49 A C 2.231 179.819 177.584 0.007 0.000 1.175 49 A CA 1.735 53.775 52.037 0.005 0.000 0.627 49 A CB -0.752 18.252 19.000 0.007 0.000 0.815 49 A HN 0.550 nan 8.150 nan 0.000 0.443 50 G N -1.704 107.100 108.800 0.007 0.000 2.777 50 G HA2 0.193 4.127 3.960 -0.044 0.000 0.211 50 G HA3 0.193 4.127 3.960 -0.044 0.000 0.211 50 G C 1.090 175.994 174.900 0.007 0.000 1.149 50 G CA 0.919 46.024 45.100 0.008 0.000 0.785 50 G HN 0.452 nan 8.290 nan 0.000 0.536 51 S N -0.282 115.422 115.700 0.007 0.000 2.554 51 S HA 0.196 4.639 4.470 -0.044 0.000 0.226 51 S C 0.723 175.326 174.600 0.005 0.000 0.980 51 S CA -0.277 57.927 58.200 0.007 0.000 0.939 51 S CB 0.665 63.869 63.200 0.007 0.000 0.832 51 S HN 0.264 nan 8.310 nan 0.000 0.486 52 T N 3.983 118.540 114.554 0.005 0.000 2.910 52 T HA 0.314 4.638 4.350 -0.044 0.000 0.293 52 T C -2.867 171.836 174.700 0.004 0.000 1.015 52 T CA -2.023 60.079 62.100 0.004 0.000 1.094 52 T CB 0.386 69.257 68.868 0.004 0.000 0.968 52 T HN -0.079 nan 8.240 nan 0.000 0.521 53 P HA 0.220 nan 4.420 nan 0.000 0.263 53 P C 0.736 178.039 177.300 0.004 0.000 1.195 53 P CA 0.806 63.908 63.100 0.004 0.000 0.762 53 P CB 0.216 31.918 31.700 0.003 0.000 0.799 54 G N 2.183 110.985 108.800 0.005 0.000 2.159 54 G HA2 -0.188 3.745 3.960 -0.044 0.000 0.256 54 G HA3 -0.188 3.745 3.960 -0.044 0.000 0.256 54 G C 0.487 175.390 174.900 0.005 0.000 0.977 54 G CA -0.084 45.019 45.100 0.005 0.000 0.652 54 G HN 0.849 nan 8.290 nan 0.000 0.531 55 A N 0.785 123.608 122.820 0.006 0.000 2.561 55 A HA 0.519 4.813 4.320 -0.044 0.000 0.234 55 A C -0.777 176.812 177.584 0.007 0.000 1.055 55 A CA 0.215 52.255 52.037 0.006 0.000 0.756 55 A CB -0.016 18.988 19.000 0.007 0.000 0.986 55 A HN 0.363 nan 8.150 nan 0.000 0.505 56 P HA 0.143 nan 4.420 nan 0.000 0.271 56 P C -0.144 177.161 177.300 0.009 0.000 1.216 56 P CA -0.187 62.918 63.100 0.008 0.000 0.771 56 P CB 0.448 32.153 31.700 0.009 0.000 0.864 57 E N 1.569 121.774 120.200 0.009 0.000 2.413 57 E HA 0.238 4.561 4.350 -0.044 0.000 0.263 57 E C 1.076 177.684 176.600 0.012 0.000 1.015 57 E CA 0.514 56.919 56.400 0.010 0.000 0.916 57 E CB -0.340 29.365 29.700 0.009 0.000 0.947 57 E HN 0.767 nan 8.360 nan 0.000 0.440 58 G N 2.520 111.328 108.800 0.013 0.000 2.179 58 G HA2 -0.264 3.670 3.960 -0.044 0.000 0.260 58 G HA3 -0.264 3.670 3.960 -0.044 0.000 0.260 58 G C 0.145 175.057 174.900 0.020 0.000 0.977 58 G CA 0.202 45.312 45.100 0.017 0.000 0.641 58 G HN 0.501 nan 8.290 nan 0.000 0.533 59 V N 0.969 120.893 119.914 0.017 0.000 2.649 59 V HA 0.639 4.732 4.120 -0.044 0.000 0.292 59 V C 1.678 177.783 176.094 0.018 0.000 1.055 59 V CA 1.025 63.335 62.300 0.018 0.000 1.023 59 V CB 0.710 32.542 31.823 0.014 0.000 0.992 59 V HN 1.995 nan 8.190 nan 0.000 0.480 60 G N 4.693 113.507 108.800 0.022 0.000 2.566 60 G HA2 -0.301 3.632 3.960 -0.044 0.000 0.280 60 G HA3 -0.301 3.632 3.960 -0.044 0.000 0.280 60 G C -0.002 174.911 174.900 0.022 0.000 1.225 60 G CA 0.691 45.803 45.100 0.021 0.000 0.966 60 G HN 0.971 nan 8.290 nan 0.000 0.560 61 R N 0.387 120.895 120.500 0.015 0.000 2.483 61 R HA 0.539 4.853 4.340 -0.044 0.000 0.303 61 R C -0.398 175.907 176.300 0.008 0.000 0.987 61 R CA -0.605 55.501 56.100 0.010 0.000 0.881 61 R CB 0.999 31.306 30.300 0.011 0.000 1.177 61 R HN 0.602 nan 8.270 nan 0.000 0.451 62 K N 4.640 125.044 120.400 0.006 0.000 2.268 62 K HA 0.228 4.521 4.320 -0.044 0.000 0.276 62 K C -1.203 175.404 176.600 0.011 0.000 1.080 62 K CA -0.443 55.849 56.287 0.008 0.000 0.910 62 K CB 1.144 33.647 32.500 0.006 0.000 1.163 62 K HN 0.323 nan 8.250 nan 0.000 0.465 63 V N 7.363 127.288 119.914 0.017 0.000 2.318 63 V HA 0.101 4.194 4.120 -0.044 0.000 0.271 63 V C 1.322 177.429 176.094 0.020 0.000 1.030 63 V CA -0.450 61.866 62.300 0.028 0.000 0.844 63 V CB 1.079 32.926 31.823 0.039 0.000 1.015 63 V HN 0.886 nan 8.190 nan 0.000 0.460 64 L N 2.910 124.147 121.223 0.023 0.000 2.079 64 L HA -0.156 4.158 4.340 -0.044 0.000 0.210 64 L C 2.055 178.933 176.870 0.013 0.000 1.081 64 L CA 1.477 56.328 54.840 0.018 0.000 0.752 64 L CB -0.143 41.929 42.059 0.023 0.000 0.896 64 L HN 0.633 nan 8.230 nan 0.000 0.433 65 E N -0.693 119.516 120.200 0.014 0.000 2.478 65 E HA -0.081 4.243 4.350 -0.044 0.000 0.198 65 E C 1.253 177.829 176.600 -0.040 0.000 1.046 65 E CA 0.759 57.151 56.400 -0.013 0.000 0.870 65 E CB 0.072 29.758 29.700 -0.023 0.000 0.818 65 E HN 0.462 nan 8.360 nan 0.000 0.527 66 M N -0.059 119.531 119.600 -0.017 0.000 2.596 66 M HA 0.136 4.589 4.480 -0.044 0.000 0.364 66 M C -0.298 176.000 176.300 -0.003 0.000 1.158 66 M CA -0.108 55.183 55.300 -0.014 0.000 0.940 66 M CB 0.996 33.596 32.600 0.000 0.000 1.388 66 M HN -0.222 nan 8.290 nan 0.000 0.522 67 T N 1.397 115.950 114.554 -0.002 0.000 2.822 67 T HA 0.158 4.482 4.350 -0.044 0.000 0.288 67 T C 1.311 176.011 174.700 0.001 0.000 0.991 67 T CA 1.663 63.764 62.100 0.001 0.000 1.176 67 T CB 0.484 69.353 68.868 0.002 0.000 0.951 67 T HN 0.813 nan 8.240 nan 0.000 0.526 68 G N 3.452 112.254 108.800 0.002 0.000 2.220 68 G HA2 -0.373 3.560 3.960 -0.044 0.000 0.269 68 G HA3 -0.373 3.560 3.960 -0.044 0.000 0.269 68 G C 0.980 175.881 174.900 0.002 0.000 0.977 68 G CA 0.675 45.777 45.100 0.002 0.000 0.634 68 G HN 0.681 nan 8.290 nan 0.000 0.539 69 M N -0.370 119.231 119.600 0.002 0.000 2.159 69 M HA 0.168 4.621 4.480 -0.044 0.000 0.263 69 M C 2.213 178.517 176.300 0.007 0.000 1.063 69 M CA 1.680 56.982 55.300 0.004 0.000 1.110 69 M CB -0.093 32.510 32.600 0.005 0.000 1.374 69 M HN 0.371 nan 8.290 nan 0.000 0.411 70 L N -0.946 120.282 121.223 0.007 0.000 2.592 70 L HA -0.035 4.279 4.340 -0.044 0.000 0.227 70 L C 1.173 178.046 176.870 0.005 0.000 1.127 70 L CA -0.271 54.574 54.840 0.008 0.000 0.884 70 L CB -0.536 41.528 42.059 0.008 0.000 1.065 70 L HN 0.142 nan 8.230 nan 0.000 0.457 71 D N 1.220 121.622 120.400 0.004 0.000 2.123 71 D HA -0.127 4.486 4.640 -0.044 0.000 0.196 71 D C -0.524 175.777 176.300 0.002 0.000 0.992 71 D CA 1.333 55.335 54.000 0.002 0.000 0.833 71 D CB -1.039 39.762 40.800 0.002 0.000 0.954 71 D HN 0.303 nan 8.370 nan 0.000 0.455 72 P HA 0.055 nan 4.420 nan 0.000 0.245 72 P C 0.059 177.358 177.300 -0.001 0.000 1.212 72 P CA 0.253 63.352 63.100 -0.001 0.000 0.774 72 P CB 0.068 31.767 31.700 -0.002 0.000 0.999 73 L N 0.103 121.326 121.223 0.000 0.000 2.289 73 L HA 0.289 4.603 4.340 -0.044 0.000 0.285 73 L C 1.127 177.997 176.870 0.000 0.000 1.049 73 L CA -0.708 54.132 54.840 -0.000 0.000 0.804 73 L CB 1.218 43.280 42.059 0.004 0.000 1.195 73 L HN -0.058 nan 8.230 nan 0.000 0.428 74 S N 0.555 116.255 115.700 -0.001 0.000 2.634 74 S HA 0.126 4.570 4.470 -0.044 0.000 0.261 74 S C 0.696 175.296 174.600 0.001 0.000 1.271 74 S CA -0.659 57.541 58.200 -0.001 0.000 0.985 74 S CB 1.049 64.248 63.200 -0.002 0.000 0.968 74 S HN 0.620 nan 8.310 nan 0.000 0.568 75 D N 0.331 120.732 120.400 0.002 0.000 2.104 75 D HA -0.134 4.480 4.640 -0.044 0.000 0.194 75 D C 1.893 178.195 176.300 0.004 0.000 0.994 75 D CA 1.641 55.642 54.000 0.003 0.000 0.830 75 D CB -0.365 40.437 40.800 0.003 0.000 0.959 75 D HN 0.642 nan 8.370 nan 0.000 0.452 76 Q N 0.809 120.610 119.800 0.002 0.000 2.119 76 Q HA -0.116 4.198 4.340 -0.044 0.000 0.201 76 Q C 1.387 177.387 176.000 0.000 0.000 0.972 76 Q CA 1.267 57.070 55.803 0.001 0.000 0.847 76 Q CB -0.147 28.590 28.738 -0.001 0.000 0.903 76 Q HN 0.192 nan 8.270 nan 0.000 0.433 77 D N -0.307 120.092 120.400 -0.002 0.000 2.104 77 D HA -0.161 4.453 4.640 -0.044 0.000 0.194 77 D C 1.856 178.159 176.300 0.006 0.000 0.994 77 D CA 1.109 55.106 54.000 -0.004 0.000 0.830 77 D CB -0.207 40.589 40.800 -0.007 0.000 0.959 77 D HN 0.308 nan 8.370 nan 0.000 0.452 78 L N 0.984 122.214 121.223 0.011 0.000 2.083 78 L HA -0.151 4.162 4.340 -0.044 0.000 0.209 78 L C 2.374 179.261 176.870 0.028 0.000 1.083 78 L CA 1.093 55.946 54.840 0.022 0.000 0.752 78 L CB -0.447 41.621 42.059 0.014 0.000 0.899 78 L HN 0.037 nan 8.230 nan 0.000 0.433 79 E N 0.158 120.370 120.200 0.020 0.000 2.110 79 E HA -0.211 4.113 4.350 -0.044 0.000 0.193 79 E C 1.683 178.301 176.600 0.030 0.000 0.988 79 E CA 1.272 57.686 56.400 0.024 0.000 0.804 79 E CB -0.105 29.604 29.700 0.016 0.000 0.745 79 E HN 0.514 nan 8.360 nan 0.000 0.458 80 D N 0.862 121.274 120.400 0.019 0.000 2.117 80 D HA -0.109 4.504 4.640 -0.044 0.000 0.197 80 D C 2.044 178.361 176.300 0.028 0.000 0.987 80 D CA 0.753 54.762 54.000 0.014 0.000 0.829 80 D CB -0.228 40.566 40.800 -0.010 0.000 0.961 80 D HN 0.180 nan 8.370 nan 0.000 0.460 81 I N 1.139 121.728 120.570 0.031 0.000 2.226 81 I HA -0.261 3.883 4.170 -0.044 0.000 0.245 81 I C 2.469 178.677 176.117 0.153 0.000 1.100 81 I CA 1.025 62.364 61.300 0.064 0.000 1.374 81 I CB -0.221 37.837 38.000 0.097 0.000 1.057 81 I HN -0.073 nan 8.210 nan 0.000 0.413 82 A N 0.803 123.703 122.820 0.134 0.000 1.883 82 A HA -0.205 4.089 4.320 -0.044 0.000 0.217 82 A C 2.551 180.204 177.584 0.116 0.000 1.186 82 A CA 2.009 54.132 52.037 0.143 0.000 0.624 82 A CB -0.903 18.148 19.000 0.086 0.000 0.822 82 A HN 0.440 nan 8.150 nan 0.000 0.444 83 A N -1.473 121.393 122.820 0.077 0.000 1.902 83 A HA -0.106 4.187 4.320 -0.044 0.000 0.217 83 A C 2.144 179.750 177.584 0.037 0.000 1.181 83 A CA 1.752 53.820 52.037 0.052 0.000 0.623 83 A CB -0.836 18.189 19.000 0.041 0.000 0.818 83 A HN 0.780 nan 8.150 nan 0.000 0.443 84 Y N -0.413 119.829 120.300 -0.097 0.000 2.089 84 Y HA -0.224 4.300 4.550 -0.043 0.000 0.282 84 Y C 1.927 177.715 175.900 -0.186 0.000 1.139 84 Y CA 1.983 59.962 58.100 -0.202 0.000 1.123 84 Y CB -0.654 37.582 38.460 -0.373 0.000 0.980 84 Y HN 0.253 nan 8.280 nan 0.000 0.493 85 F N -0.457 119.379 119.950 -0.190 0.000 2.186 85 F HA -0.137 4.365 4.527 -0.041 0.000 0.299 85 F C 3.013 178.693 175.800 -0.201 0.000 1.090 85 F CA 1.654 59.484 58.000 -0.283 0.000 1.307 85 F CB -1.279 37.663 39.000 -0.097 0.000 1.019 85 F HN 0.105 nan 8.300 nan 0.000 0.489 86 S N -0.385 115.351 115.700 0.060 0.000 2.419 86 S HA -0.176 4.268 4.470 -0.044 0.000 0.233 86 S C 2.261 176.844 174.600 -0.027 0.000 1.016 86 S CA 1.421 59.640 58.200 0.031 0.000 0.974 86 S CB -0.592 62.637 63.200 0.048 0.000 0.786 86 S HN 0.448 nan 8.310 nan 0.000 0.492 87 S N 0.171 115.819 115.700 -0.087 0.000 2.515 87 S HA 0.095 4.538 4.470 -0.044 0.000 0.231 87 S C 0.812 175.340 174.600 -0.120 0.000 0.987 87 S CA -0.091 58.051 58.200 -0.096 0.000 0.936 87 S CB -0.214 62.925 63.200 -0.102 0.000 0.766 87 S HN 0.426 nan 8.310 nan 0.000 0.528 88 Q N 1.529 121.232 119.800 -0.162 0.000 2.317 88 Q HA 0.369 4.683 4.340 -0.044 0.000 0.229 88 Q C -0.543 175.420 176.000 -0.061 0.000 0.984 88 Q CA -0.212 55.511 55.803 -0.135 0.000 0.911 88 Q CB 0.771 29.415 28.738 -0.158 0.000 1.217 88 Q HN 0.398 nan 8.270 nan 0.000 0.501 89 K N 0.306 120.680 120.400 -0.044 0.000 2.248 89 K HA 0.387 4.681 4.320 -0.044 0.000 0.281 89 K C 0.039 176.622 176.600 -0.029 0.000 1.054 89 K CA -0.238 56.030 56.287 -0.031 0.000 0.903 89 K CB 0.598 33.082 32.500 -0.027 0.000 1.077 89 K HN 0.704 nan 8.250 nan 0.000 0.474 90 G N 1.799 110.580 108.800 -0.031 0.000 2.606 90 G HA2 0.187 4.120 3.960 -0.044 0.000 0.252 90 G HA3 0.187 4.120 3.960 -0.044 0.000 0.252 90 G C -0.599 174.270 174.900 -0.052 0.000 1.206 90 G CA -0.522 44.553 45.100 -0.041 0.000 0.861 90 G HN 0.688 nan 8.290 nan 0.000 0.561 91 S N -1.530 114.132 115.700 -0.065 0.000 2.638 91 S HA 0.699 5.142 4.470 -0.044 0.000 0.302 91 S C -0.850 173.699 174.600 -0.086 0.000 1.096 91 S CA -0.880 57.277 58.200 -0.070 0.000 0.953 91 S CB 2.079 65.249 63.200 -0.049 0.000 1.107 91 S HN 0.836 nan 8.310 nan 0.000 0.503 92 V N 0.931 120.791 119.914 -0.089 0.000 2.581 92 V HA 0.835 4.928 4.120 -0.044 0.000 0.303 92 V C 0.564 176.638 176.094 -0.034 0.000 1.041 92 V CA 0.221 62.473 62.300 -0.080 0.000 0.907 92 V CB 1.508 33.254 31.823 -0.127 0.000 0.994 92 V HN 1.269 nan 8.190 nan 0.000 0.442 93 G N 3.330 112.127 108.800 -0.004 0.000 3.119 93 G HA2 0.411 4.345 3.960 -0.044 0.000 0.206 93 G HA3 0.411 4.345 3.960 -0.044 0.000 0.206 93 G C -1.564 173.402 174.900 0.111 0.000 1.313 93 G CA -0.575 44.564 45.100 0.065 0.000 1.010 93 G HN 0.681 nan 8.290 nan 0.000 0.578 94 Y N 0.909 121.212 120.300 0.005 0.000 2.327 94 Y HA 0.599 5.125 4.550 -0.039 0.000 0.336 94 Y C 0.052 175.955 175.900 0.004 0.000 1.035 94 Y CA -1.644 56.459 58.100 0.005 0.000 1.165 94 Y CB 1.026 39.493 38.460 0.012 0.000 1.181 94 Y HN 0.523 nan 8.280 nan 0.000 0.494 95 A N 6.227 128.843 122.820 -0.341 0.000 2.394 95 A HA 0.248 4.541 4.320 -0.044 0.000 0.333 95 A C -0.775 176.434 177.584 -0.625 0.000 1.397 95 A CA -0.752 51.028 52.037 -0.428 0.000 0.884 95 A CB -0.214 18.683 19.000 -0.170 0.000 1.147 95 A HN 0.750 nan 8.150 nan 0.000 0.505 96 D N 4.172 124.000 120.400 -0.953 0.000 2.382 96 D HA 0.128 4.742 4.640 -0.044 0.000 0.259 96 D C -1.467 174.727 176.300 -0.176 0.000 1.224 96 D CA -1.536 52.135 54.000 -0.547 0.000 0.894 96 D CB 1.216 41.792 40.800 -0.373 0.000 1.127 96 D HN 0.199 nan 8.370 nan 0.000 0.487 97 P HA -0.094 nan 4.420 nan 0.000 0.221 97 P C 0.941 178.234 177.300 -0.012 0.000 1.145 97 P CA 1.035 64.126 63.100 -0.015 0.000 0.795 97 P CB 0.118 31.829 31.700 0.019 0.000 0.775 98 A N -1.076 121.741 122.820 -0.005 0.000 2.070 98 A HA -0.125 4.169 4.320 -0.044 0.000 0.220 98 A C 2.029 179.606 177.584 -0.012 0.000 1.159 98 A CA 1.418 53.454 52.037 -0.001 0.000 0.656 98 A CB -1.247 17.761 19.000 0.013 0.000 0.800 98 A HN 0.199 nan 8.150 nan 0.000 0.453 99 L N -2.520 118.686 121.223 -0.028 0.000 2.467 99 L HA 0.206 4.519 4.340 -0.044 0.000 0.213 99 L C 2.689 179.546 176.870 -0.021 0.000 1.053 99 L CA 0.699 55.524 54.840 -0.025 0.000 0.847 99 L CB -0.279 41.761 42.059 -0.033 0.000 1.075 99 L HN 0.257 nan 8.230 nan 0.000 0.479 100 A N 0.302 123.109 122.820 -0.022 0.000 2.119 100 A HA -0.155 4.138 4.320 -0.044 0.000 0.217 100 A C 2.200 179.775 177.584 -0.015 0.000 1.153 100 A CA 1.356 53.413 52.037 0.032 0.000 0.692 100 A CB -0.205 18.831 19.000 0.062 0.000 0.799 100 A HN 0.240 nan 8.150 nan 0.000 0.458 101 K N -0.102 120.278 120.400 -0.033 0.000 2.001 101 K HA -0.218 4.075 4.320 -0.044 0.000 0.208 101 K C 2.238 178.779 176.600 -0.098 0.000 1.048 101 K CA 1.887 58.138 56.287 -0.060 0.000 0.932 101 K CB -0.220 32.260 32.500 -0.033 0.000 0.715 101 K HN 0.399 nan 8.250 nan 0.000 0.437 102 Q N -0.133 119.626 119.800 -0.069 0.000 2.119 102 Q HA -0.041 4.273 4.340 -0.044 0.000 0.201 102 Q C 1.855 177.800 176.000 -0.092 0.000 0.972 102 Q CA 2.122 57.885 55.803 -0.067 0.000 0.847 102 Q CB -0.703 28.014 28.738 -0.036 0.000 0.903 102 Q HN 0.418 nan 8.270 nan 0.000 0.433 103 G N 0.389 109.134 108.800 -0.091 0.000 2.440 103 G HA2 -0.341 3.592 3.960 -0.044 0.000 0.218 103 G HA3 -0.341 3.592 3.960 -0.044 0.000 0.218 103 G C 1.316 176.022 174.900 -0.324 0.000 1.154 103 G CA 0.852 45.902 45.100 -0.083 0.000 0.767 103 G HN 0.574 nan 8.290 nan 0.000 0.552 104 E N 0.272 120.050 120.200 -0.703 0.000 2.051 104 E HA -0.166 4.158 4.350 -0.044 0.000 0.192 104 E C 2.344 178.703 176.600 -0.401 0.000 0.991 104 E CA 1.275 57.011 56.400 -1.107 0.000 0.799 104 E CB -0.179 28.967 29.700 -0.924 0.000 0.748 104 E HN 0.454 nan 8.360 nan 0.000 0.449 105 K N 0.303 120.566 120.400 -0.228 0.000 2.063 105 K HA -0.162 4.131 4.320 -0.044 0.000 0.208 105 K C 2.255 178.813 176.600 -0.069 0.000 1.048 105 K CA 1.287 57.506 56.287 -0.113 0.000 0.928 105 K CB -0.089 32.362 32.500 -0.082 0.000 0.713 105 K HN 0.167 nan 8.250 nan 0.000 0.442 106 L N -0.204 120.986 121.223 -0.056 0.000 2.056 106 L HA -0.148 4.166 4.340 -0.044 0.000 0.207 106 L C 2.336 179.216 176.870 0.017 0.000 1.078 106 L CA 1.090 55.921 54.840 -0.015 0.000 0.749 106 L CB -0.431 41.631 42.059 0.005 0.000 0.901 106 L HN 0.177 nan 8.230 nan 0.000 0.433 107 F N 0.732 120.617 119.950 -0.107 0.000 2.134 107 F HA -0.209 4.347 4.527 0.050 0.000 0.299 107 F C 2.635 178.426 175.800 -0.015 0.000 1.097 107 F CA 1.601 59.586 58.000 -0.026 0.000 1.264 107 F CB -0.022 39.007 39.000 0.047 0.000 1.001 107 F HN -0.121 nan 8.300 nan 0.000 0.479 108 R N -1.159 119.413 120.500 0.120 0.000 2.173 108 R HA 0.119 4.433 4.340 -0.044 0.000 0.208 108 R C 2.151 178.443 176.300 -0.013 0.000 1.035 108 R CA 0.894 57.032 56.100 0.062 0.000 1.004 108 R CB -0.471 29.866 30.300 0.063 0.000 0.917 108 R HN 0.381 nan 8.270 nan 0.000 0.462 109 G N -0.368 108.415 108.800 -0.028 0.000 2.848 109 G HA2 0.346 4.280 3.960 -0.044 0.000 0.213 109 G HA3 0.346 4.280 3.960 -0.044 0.000 0.213 109 G C 0.601 175.473 174.900 -0.047 0.000 1.101 109 G CA 0.317 45.396 45.100 -0.035 0.000 0.778 109 G HN 0.493 nan 8.290 nan 0.000 0.536 110 G N 0.597 109.363 108.800 -0.058 0.000 2.601 110 G HA2 -0.229 3.705 3.960 -0.044 0.000 0.252 110 G HA3 -0.229 3.705 3.960 -0.044 0.000 0.252 110 G C -0.307 174.568 174.900 -0.042 0.000 1.294 110 G CA 0.009 45.074 45.100 -0.060 0.000 0.912 110 G HN 0.542 nan 8.290 nan 0.000 0.574 111 K N 0.187 120.563 120.400 -0.040 0.000 2.827 111 K HA 0.455 4.749 4.320 -0.044 0.000 0.186 111 K C 1.247 177.828 176.600 -0.030 0.000 1.093 111 K CA -0.507 55.762 56.287 -0.031 0.000 0.993 111 K CB 0.769 33.254 32.500 -0.026 0.000 1.199 111 K HN 0.345 nan 8.250 nan 0.000 0.598 112 L N 1.130 122.335 121.223 -0.029 0.000 2.291 112 L HA -0.181 4.132 4.340 -0.044 0.000 0.214 112 L C 1.765 178.621 176.870 -0.023 0.000 1.120 112 L CA 1.021 55.844 54.840 -0.028 0.000 0.799 112 L CB -0.317 41.725 42.059 -0.027 0.000 0.925 112 L HN 0.609 nan 8.230 nan 0.000 0.446 113 D N 0.037 120.425 120.400 -0.021 0.000 2.190 113 D HA -0.287 4.327 4.640 -0.044 0.000 0.200 113 D C 1.530 177.820 176.300 -0.017 0.000 0.992 113 D CA 1.366 55.356 54.000 -0.017 0.000 0.854 113 D CB -0.231 40.560 40.800 -0.015 0.000 0.936 113 D HN 0.444 nan 8.370 nan 0.000 0.462 114 Q N -0.888 118.900 119.800 -0.020 0.000 2.219 114 Q HA 0.345 4.658 4.340 -0.044 0.000 0.209 114 Q C 0.801 176.787 176.000 -0.024 0.000 0.854 114 Q CA 0.263 56.054 55.803 -0.020 0.000 0.960 114 Q CB 1.102 29.829 28.738 -0.018 0.000 1.116 114 Q HN 0.444 nan 8.270 nan 0.000 0.500 115 G N 1.590 110.374 108.800 -0.027 0.000 2.148 115 G HA2 -0.316 3.618 3.960 -0.044 0.000 0.254 115 G HA3 -0.316 3.618 3.960 -0.044 0.000 0.254 115 G C 0.022 174.898 174.900 -0.039 0.000 0.981 115 G CA 0.259 45.340 45.100 -0.031 0.000 0.670 115 G HN 0.366 nan 8.290 nan 0.000 0.528 116 M N 2.324 121.900 119.600 -0.041 0.000 2.108 116 M HA 0.412 4.866 4.480 -0.044 0.000 0.354 116 M C -1.879 174.384 176.300 -0.062 0.000 1.229 116 M CA -2.120 53.149 55.300 -0.052 0.000 1.081 116 M CB 1.289 33.862 32.600 -0.046 0.000 1.606 116 M HN 0.040 nan 8.290 nan 0.000 0.467 117 P HA 0.187 nan 4.420 nan 0.000 0.274 117 P C -0.981 176.254 177.300 -0.108 0.000 1.237 117 P CA -0.310 62.737 63.100 -0.088 0.000 0.793 117 P CB 0.445 32.084 31.700 -0.101 0.000 0.977 118 A N 1.184 123.935 122.820 -0.114 0.000 2.448 118 A HA 0.076 4.369 4.320 -0.044 0.000 0.239 118 A C 1.540 178.979 177.584 -0.242 0.000 1.080 118 A CA -0.126 51.815 52.037 -0.161 0.000 0.779 118 A CB -0.754 18.172 19.000 -0.124 0.000 1.026 118 A HN 0.694 nan 8.150 nan 0.000 0.499 119 C N -0.324 118.715 119.300 -0.435 0.000 2.533 119 C HA 0.020 4.454 4.460 -0.044 0.000 0.272 119 C C 2.686 177.372 174.990 -0.507 0.000 1.371 119 C CA 0.849 59.525 59.018 -0.570 0.000 1.758 119 C CB -1.658 25.407 27.740 -1.124 0.000 1.972 119 C HN 0.974 nan 8.230 nan 0.000 0.522 120 T N -0.456 113.834 114.554 -0.440 0.000 2.962 120 T HA -0.018 4.306 4.350 -0.044 0.000 0.270 120 T C 1.892 176.566 174.700 -0.043 0.000 1.088 120 T CA 1.654 63.679 62.100 -0.126 0.000 1.127 120 T CB -0.555 68.325 68.868 0.019 0.000 0.883 120 T HN 0.517 nan 8.240 nan 0.000 0.493 121 G N -0.000 108.747 108.800 -0.088 0.000 2.422 121 G HA2 -0.111 3.823 3.960 -0.044 0.000 0.218 121 G HA3 -0.111 3.823 3.960 -0.044 0.000 0.218 121 G C 1.598 176.475 174.900 -0.039 0.000 1.140 121 G CA 0.951 46.020 45.100 -0.052 0.000 0.775 121 G HN 0.640 nan 8.290 nan 0.000 0.545 122 C N -1.254 117.970 119.300 -0.127 0.000 2.563 122 C HA 0.312 4.746 4.460 -0.044 0.000 0.346 122 C C 1.957 176.863 174.990 -0.139 0.000 1.334 122 C CA -0.055 58.855 59.018 -0.180 0.000 1.938 122 C CB -0.459 26.897 27.740 -0.640 0.000 2.445 122 C HN 0.469 nan 8.230 nan 0.000 0.541 123 H N 0.973 120.054 119.070 0.019 0.000 2.551 123 H HA 0.466 4.919 4.556 -0.172 0.000 0.271 123 H C 1.046 176.472 175.328 0.164 0.000 0.984 123 H CA 1.107 57.217 56.048 0.102 0.000 1.164 123 H CB 0.043 29.872 29.762 0.111 0.000 1.437 123 H HN 0.480 nan 8.280 nan 0.000 0.550 124 A N 1.112 124.063 122.820 0.218 0.000 2.435 124 A HA -0.131 4.162 4.320 -0.044 0.000 0.686 124 A C -1.821 175.930 177.584 0.279 0.000 0.138 124 A CA -0.207 51.943 52.037 0.189 0.000 0.024 124 A CB -1.245 17.845 19.000 0.151 0.000 3.974 124 A HN 0.145 nan 8.150 nan 0.000 0.548 125 P HA -0.080 nan 4.420 nan 0.000 0.222 125 P C 0.809 178.220 177.300 0.186 0.000 1.147 125 P CA 1.784 65.031 63.100 0.245 0.000 0.790 125 P CB -0.209 31.574 31.700 0.138 0.000 0.780 126 N N -1.428 117.337 118.700 0.109 0.000 2.214 126 N HA 0.130 4.843 4.740 -0.044 0.000 0.214 126 N C 1.109 176.626 175.510 0.011 0.000 1.132 126 N CA 0.245 53.299 53.050 0.008 0.000 0.856 126 N CB -0.837 37.645 38.487 -0.008 0.000 1.020 126 N HN 0.103 nan 8.380 nan 0.000 0.509 127 G N 0.453 109.324 108.800 0.118 0.000 2.168 127 G HA2 -0.335 3.598 3.960 -0.044 0.000 0.257 127 G HA3 -0.335 3.598 3.960 -0.044 0.000 0.257 127 G C 0.763 175.736 174.900 0.122 0.000 0.997 127 G CA 0.707 45.895 45.100 0.147 0.000 0.708 127 G HN 0.762 nan 8.290 nan 0.000 0.520 128 V N -2.075 117.904 119.914 0.109 0.000 3.380 128 V HA 0.493 4.587 4.120 -0.044 0.000 0.268 128 V C 1.909 178.065 176.094 0.104 0.000 1.168 128 V CA 1.011 63.361 62.300 0.084 0.000 1.156 128 V CB -0.900 30.961 31.823 0.062 0.000 0.785 128 V HN 2.340 nan 8.190 nan 0.000 0.487 129 G N 1.126 110.024 108.800 0.162 0.000 2.693 129 G HA2 -0.263 3.671 3.960 -0.044 0.000 0.226 129 G HA3 -0.263 3.671 3.960 -0.044 0.000 0.226 129 G C -0.337 174.628 174.900 0.108 0.000 1.354 129 G CA 0.186 45.391 45.100 0.174 0.000 0.873 129 G HN 1.024 nan 8.290 nan 0.000 0.562 130 N N 0.109 118.856 118.700 0.078 0.000 2.675 130 N HA 0.346 5.059 4.740 -0.044 0.000 0.254 130 N C 0.339 175.793 175.510 -0.093 0.000 1.224 130 N CA 0.257 53.291 53.050 -0.028 0.000 0.777 130 N CB 1.421 39.855 38.487 -0.088 0.000 1.256 130 N HN 0.523 nan 8.380 nan 0.000 0.531 131 D N 2.037 122.415 120.400 -0.036 0.000 2.277 131 D HA 0.070 4.683 4.640 -0.044 0.000 0.208 131 D C 1.688 177.944 176.300 -0.073 0.000 0.962 131 D CA 0.711 54.698 54.000 -0.021 0.000 0.865 131 D CB 0.358 41.175 40.800 0.029 0.000 0.939 131 D HN 0.554 nan 8.370 nan 0.000 0.510 132 L N -0.166 120.998 121.223 -0.097 0.000 2.191 132 L HA -0.076 4.237 4.340 -0.044 0.000 0.212 132 L C 2.275 179.032 176.870 -0.187 0.000 1.103 132 L CA 1.091 55.867 54.840 -0.107 0.000 0.769 132 L CB -0.250 41.758 42.059 -0.086 0.000 0.908 132 L HN 0.087 nan 8.230 nan 0.000 0.438 133 A N -0.814 121.795 122.820 -0.353 0.000 2.123 133 A HA 0.232 4.525 4.320 -0.044 0.000 0.214 133 A C 1.745 179.008 177.584 -0.534 0.000 1.152 133 A CA 0.825 52.486 52.037 -0.628 0.000 0.728 133 A CB -0.275 17.964 19.000 -1.269 0.000 0.814 133 A HN 0.487 nan 8.150 nan 0.000 0.464 134 G N -1.675 106.963 108.800 -0.270 0.000 2.137 134 G HA2 -0.194 3.740 3.960 -0.044 0.000 0.237 134 G HA3 -0.194 3.740 3.960 -0.044 0.000 0.237 134 G C -0.264 174.787 174.900 0.251 0.000 1.002 134 G CA 0.039 45.160 45.100 0.036 0.000 0.702 134 G HN 0.288 nan 8.290 nan 0.000 0.515 135 F N 1.871 121.827 119.950 0.011 0.000 2.411 135 F HA 0.449 4.980 4.527 0.006 0.000 0.355 135 F C -1.188 174.569 175.800 -0.073 0.000 1.117 135 F CA -3.678 54.275 58.000 -0.078 0.000 1.139 135 F CB 0.865 39.739 39.000 -0.209 0.000 1.120 135 F HN -0.080 nan 8.300 nan 0.000 0.493 136 P HA 0.027 nan 4.420 nan 0.000 0.272 136 P C -0.374 176.952 177.300 0.044 0.000 1.223 136 P CA -0.536 62.389 63.100 -0.291 0.000 0.784 136 P CB 0.973 32.083 31.700 -0.983 0.000 0.923 137 K N 2.418 122.811 120.400 -0.012 0.000 2.412 137 K HA 0.097 4.390 4.320 -0.044 0.000 0.281 137 K C 0.597 177.198 176.600 0.003 0.000 1.027 137 K CA 0.004 56.314 56.287 0.038 0.000 0.989 137 K CB -0.051 32.463 32.500 0.022 0.000 0.935 137 K HN 0.419 nan 8.250 nan 0.000 0.475 138 L N 3.273 124.508 121.223 0.020 0.000 2.577 138 L HA 0.217 4.531 4.340 -0.044 0.000 0.225 138 L C 1.262 178.107 176.870 -0.042 0.000 1.053 138 L CA -0.162 54.665 54.840 -0.022 0.000 0.866 138 L CB 0.044 42.069 42.059 -0.056 0.000 1.132 138 L HN 0.793 nan 8.230 nan 0.000 0.486 139 G N -0.061 108.710 108.800 -0.049 0.000 2.265 139 G HA2 0.301 4.234 3.960 -0.044 0.000 0.240 139 G HA3 0.301 4.234 3.960 -0.044 0.000 0.240 139 G C 1.139 175.990 174.900 -0.082 0.000 1.270 139 G CA 0.525 45.566 45.100 -0.098 0.000 0.901 139 G HN 0.473 nan 8.290 nan 0.000 0.507 140 G N 0.880 109.617 108.800 -0.105 0.000 2.179 140 G HA2 -0.275 3.658 3.960 -0.044 0.000 0.260 140 G HA3 -0.275 3.658 3.960 -0.044 0.000 0.260 140 G C 0.629 175.460 174.900 -0.115 0.000 0.977 140 G CA 0.831 45.874 45.100 -0.096 0.000 0.641 140 G HN 1.041 nan 8.290 nan 0.000 0.533 141 Q N 1.409 121.155 119.800 -0.089 0.000 2.392 141 Q HA 0.372 4.686 4.340 -0.044 0.000 0.262 141 Q C 0.608 176.592 176.000 -0.026 0.000 1.003 141 Q CA -0.254 55.500 55.803 -0.081 0.000 0.888 141 Q CB 0.218 28.978 28.738 0.037 0.000 1.260 141 Q HN 0.471 nan 8.270 nan 0.000 0.435 142 H N 2.443 121.555 119.070 0.071 0.000 3.034 142 H HA 0.005 4.534 4.556 -0.045 0.000 0.324 142 H C 0.680 176.073 175.328 0.107 0.000 1.015 142 H CA 0.628 56.723 56.048 0.079 0.000 1.429 142 H CB 0.729 30.538 29.762 0.079 0.000 1.429 142 H HN 0.826 nan 8.280 nan 0.000 0.585 143 A N 4.208 127.143 122.820 0.192 0.000 1.908 143 A HA -0.168 4.126 4.320 -0.044 0.000 0.218 143 A C 2.437 180.081 177.584 0.100 0.000 1.181 143 A CA 1.794 53.896 52.037 0.108 0.000 0.627 143 A CB -0.702 18.334 19.000 0.061 0.000 0.818 143 A HN 0.785 nan 8.150 nan 0.000 0.445 144 A N -1.519 121.361 122.820 0.099 0.000 1.933 144 A HA -0.124 4.169 4.320 -0.044 0.000 0.218 144 A C 2.136 179.772 177.584 0.088 0.000 1.175 144 A CA 1.744 53.818 52.037 0.061 0.000 0.628 144 A CB -0.813 18.198 19.000 0.018 0.000 0.814 144 A HN 0.765 nan 8.150 nan 0.000 0.444 145 Y N 1.160 121.501 120.300 0.068 0.000 2.114 145 Y HA -0.200 4.325 4.550 -0.042 0.000 0.284 145 Y C 2.678 178.616 175.900 0.063 0.000 1.143 145 Y CA 2.463 60.612 58.100 0.082 0.000 1.135 145 Y CB -0.831 37.713 38.460 0.140 0.000 0.980 145 Y HN 0.296 nan 8.280 nan 0.000 0.499 146 T N 0.904 115.472 114.554 0.023 0.000 2.720 146 T HA -0.250 4.074 4.350 -0.044 0.000 0.268 146 T C 2.086 176.726 174.700 -0.100 0.000 1.037 146 T CA 1.639 63.705 62.100 -0.057 0.000 1.144 146 T CB -0.865 68.041 68.868 0.063 0.000 0.864 146 T HN 0.520 nan 8.240 nan 0.000 0.444 147 A N 1.403 124.194 122.820 -0.048 0.000 1.902 147 A HA -0.121 4.173 4.320 -0.044 0.000 0.217 147 A C 2.219 179.758 177.584 -0.076 0.000 1.181 147 A CA 2.006 54.022 52.037 -0.036 0.000 0.623 147 A CB -0.537 18.457 19.000 -0.010 0.000 0.818 147 A HN 0.501 nan 8.150 nan 0.000 0.443 148 K N -0.939 119.384 120.400 -0.128 0.000 2.097 148 K HA -0.184 4.109 4.320 -0.044 0.000 0.206 148 K C 2.147 178.613 176.600 -0.223 0.000 1.049 148 K CA 1.434 57.630 56.287 -0.151 0.000 0.933 148 K CB -0.105 32.310 32.500 -0.141 0.000 0.717 148 K HN 0.389 nan 8.250 nan 0.000 0.442 149 Q N 0.708 120.302 119.800 -0.343 0.000 2.079 149 Q HA -0.116 4.198 4.340 -0.044 0.000 0.200 149 Q C 2.255 178.160 176.000 -0.158 0.000 0.974 149 Q CA 1.246 56.826 55.803 -0.371 0.000 0.840 149 Q CB -0.314 28.189 28.738 -0.391 0.000 0.898 149 Q HN 0.371 nan 8.270 nan 0.000 0.430 150 L N 0.282 121.502 121.223 -0.005 0.000 2.046 150 L HA -0.170 4.144 4.340 -0.044 0.000 0.208 150 L C 2.383 179.300 176.870 0.079 0.000 1.077 150 L CA 1.462 56.377 54.840 0.126 0.000 0.747 150 L CB -0.777 41.330 42.059 0.081 0.000 0.896 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 T N -1.057 113.498 114.554 0.002 0.000 2.746 151 T HA -0.180 4.143 4.350 -0.044 0.000 0.267 151 T C 1.459 176.152 174.700 -0.013 0.000 1.039 151 T CA 1.510 63.608 62.100 -0.004 0.000 1.142 151 T CB -0.239 68.615 68.868 -0.023 0.000 0.866 151 T HN 0.290 nan 8.240 nan 0.000 0.444 152 D N 0.418 120.769 120.400 -0.081 0.000 2.144 152 D HA -0.002 4.612 4.640 -0.044 0.000 0.200 152 D C 1.780 178.043 176.300 -0.063 0.000 0.978 152 D CA 0.717 54.646 54.000 -0.117 0.000 0.833 152 D CB -0.352 40.313 40.800 -0.225 0.000 0.961 152 D HN 0.297 nan 8.370 nan 0.000 0.470 153 F N 0.984 120.926 119.950 -0.013 0.000 2.146 153 F HA -0.020 4.498 4.527 -0.014 0.000 0.298 153 F C 2.482 178.279 175.800 -0.005 0.000 1.096 153 F CA 0.692 58.690 58.000 -0.004 0.000 1.275 153 F CB -0.456 38.543 39.000 -0.002 0.000 1.008 153 F HN -0.122 nan 8.300 nan 0.000 0.480 154 R N 0.410 121.019 120.500 0.181 0.000 2.081 154 R HA -0.134 4.180 4.340 -0.044 0.000 0.235 154 R C 1.516 177.855 176.300 0.065 0.000 1.131 154 R CA 1.510 57.667 56.100 0.095 0.000 0.960 154 R CB -0.093 30.245 30.300 0.062 0.000 0.856 154 R HN 0.092 nan 8.270 nan 0.000 0.436 155 E N -0.857 119.373 120.200 0.051 0.000 2.479 155 E HA 0.086 4.409 4.350 -0.044 0.000 0.193 155 E C 0.734 177.353 176.600 0.031 0.000 1.049 155 E CA 0.686 57.103 56.400 0.029 0.000 0.870 155 E CB 0.881 30.588 29.700 0.012 0.000 0.944 155 E HN 0.610 nan 8.360 nan 0.000 0.492 156 G N 1.934 110.765 108.800 0.052 0.000 2.143 156 G HA2 -0.364 3.569 3.960 -0.044 0.000 0.248 156 G HA3 -0.364 3.569 3.960 -0.044 0.000 0.248 156 G C 0.741 175.657 174.900 0.028 0.000 0.991 156 G CA 0.678 45.809 45.100 0.051 0.000 0.689 156 G HN 0.407 nan 8.290 nan 0.000 0.522 157 N N -0.781 117.921 118.700 0.002 0.000 2.376 157 N HA 0.071 4.784 4.740 -0.044 0.000 0.177 157 N C 1.214 176.697 175.510 -0.046 0.000 1.024 157 N CA 0.404 53.441 53.050 -0.023 0.000 0.893 157 N CB 0.205 38.668 38.487 -0.041 0.000 0.980 157 N HN 0.455 nan 8.380 nan 0.000 0.439 158 R N 1.149 121.599 120.500 -0.082 0.000 2.310 158 R HA 0.190 4.503 4.340 -0.044 0.000 0.324 158 R C -0.422 175.916 176.300 0.062 0.000 0.955 158 R CA -0.120 55.903 56.100 -0.128 0.000 0.830 158 R CB 0.754 30.763 30.300 -0.486 0.000 1.154 158 R HN 0.051 nan 8.270 nan 0.000 0.458 159 T N -0.308 114.302 114.554 0.093 0.000 3.209 159 T HA 0.016 4.339 4.350 -0.044 0.000 0.295 159 T C 0.480 175.266 174.700 0.144 0.000 0.977 159 T CA -0.503 61.682 62.100 0.141 0.000 0.922 159 T CB -0.113 68.805 68.868 0.083 0.000 1.152 159 T HN 0.639 nan 8.240 nan 0.000 0.527 160 N N 2.004 120.800 118.700 0.160 0.000 2.421 160 N HA -0.044 4.670 4.740 -0.044 0.000 0.201 160 N C 0.444 176.063 175.510 0.181 0.000 1.198 160 N CA 0.149 53.281 53.050 0.137 0.000 0.838 160 N CB -0.225 38.321 38.487 0.099 0.000 1.011 160 N HN 0.603 nan 8.380 nan 0.000 0.463 161 D N -1.043 119.490 120.400 0.222 0.000 2.325 161 D HA 0.077 4.691 4.640 -0.044 0.000 0.225 161 D C 1.393 177.742 176.300 0.082 0.000 1.096 161 D CA -0.193 53.895 54.000 0.147 0.000 0.844 161 D CB -0.609 40.231 40.800 0.065 0.000 0.925 161 D HN 0.238 nan 8.370 nan 0.000 0.513 162 G N 2.025 110.873 108.800 0.080 0.000 2.462 162 G HA2 -0.308 3.625 3.960 -0.044 0.000 0.220 162 G HA3 -0.308 3.625 3.960 -0.044 0.000 0.220 162 G C 1.191 176.117 174.900 0.044 0.000 1.121 162 G CA 1.052 46.184 45.100 0.054 0.000 0.758 162 G HN 0.396 nan 8.290 nan 0.000 0.559 163 D N 0.581 121.012 120.400 0.052 0.000 2.218 163 D HA -0.116 4.498 4.640 -0.044 0.000 0.204 163 D C 2.197 178.525 176.300 0.046 0.000 0.976 163 D CA 1.807 55.838 54.000 0.050 0.000 0.853 163 D CB -0.795 40.042 40.800 0.063 0.000 0.939 163 D HN 0.486 nan 8.370 nan 0.000 0.481 164 T N -4.329 110.249 114.554 0.040 0.000 2.964 164 T HA 0.183 4.507 4.350 -0.044 0.000 0.250 164 T C 1.114 175.805 174.700 -0.015 0.000 0.982 164 T CA 0.075 62.186 62.100 0.019 0.000 0.959 164 T CB 0.293 69.173 68.868 0.019 0.000 1.141 164 T HN -0.063 nan 8.240 nan 0.000 0.494 165 M N 0.201 119.790 119.600 -0.018 0.000 2.818 165 M HA -0.162 4.291 4.480 -0.044 0.000 0.194 165 M C 0.703 176.952 176.300 -0.085 0.000 0.586 165 M CA 0.369 55.648 55.300 -0.036 0.000 0.664 165 M CB -2.548 30.039 32.600 -0.022 0.000 2.418 165 M HN 0.467 nan 8.290 nan 0.000 0.517 166 I N -0.933 119.556 120.570 -0.134 0.000 2.206 166 I HA -0.207 3.937 4.170 -0.044 0.000 0.239 166 I C 2.366 178.328 176.117 -0.259 0.000 1.078 166 I CA 1.094 62.278 61.300 -0.193 0.000 1.367 166 I CB -0.213 37.637 38.000 -0.251 0.000 1.078 166 I HN 0.299 nan 8.210 nan 0.000 0.413 167 M N 0.866 120.221 119.600 -0.408 0.000 2.254 167 M HA -0.089 4.365 4.480 -0.044 0.000 0.265 167 M C 2.393 178.402 176.300 -0.484 0.000 1.066 167 M CA 1.426 56.334 55.300 -0.652 0.000 1.123 167 M CB -1.071 30.628 32.600 -1.501 0.000 1.388 167 M HN 0.297 nan 8.290 nan 0.000 0.425 168 R N -0.375 119.956 120.500 -0.281 0.000 2.105 168 R HA -0.096 4.218 4.340 -0.044 0.000 0.239 168 R C 2.090 178.356 176.300 -0.056 0.000 1.135 168 R CA 1.846 57.913 56.100 -0.055 0.000 0.967 168 R CB -1.384 28.926 30.300 0.018 0.000 0.861 168 R HN 0.348 nan 8.270 nan 0.000 0.442 169 G N 0.976 109.722 108.800 -0.090 0.000 2.403 169 G HA2 -0.097 3.836 3.960 -0.044 0.000 0.216 169 G HA3 -0.097 3.836 3.960 -0.044 0.000 0.216 169 G C 1.507 176.362 174.900 -0.074 0.000 1.154 169 G CA 0.563 45.622 45.100 -0.068 0.000 0.784 169 G HN 0.165 nan 8.290 nan 0.000 0.538 170 V N 1.584 121.432 119.914 -0.110 0.000 2.270 170 V HA -0.102 3.992 4.120 -0.044 0.000 0.245 170 V C 3.301 179.359 176.094 -0.061 0.000 1.043 170 V CA 2.094 64.335 62.300 -0.098 0.000 1.014 170 V CB -0.830 30.912 31.823 -0.135 0.000 0.645 170 V HN 0.429 nan 8.190 nan 0.000 0.447 171 A N -0.225 122.565 122.820 -0.051 0.000 2.067 171 A HA 0.004 4.298 4.320 -0.044 0.000 0.219 171 A C 2.364 179.959 177.584 0.019 0.000 1.158 171 A CA 1.590 53.634 52.037 0.012 0.000 0.661 171 A CB -0.658 18.396 19.000 0.090 0.000 0.801 171 A HN 0.581 nan 8.150 nan 0.000 0.452 172 A N -0.227 122.597 122.820 0.006 0.000 1.986 172 A HA -0.159 4.134 4.320 -0.044 0.000 0.220 172 A C 1.826 179.410 177.584 0.001 0.000 1.171 172 A CA 1.749 53.790 52.037 0.007 0.000 0.640 172 A CB -0.218 18.781 19.000 -0.002 0.000 0.811 172 A HN 0.291 nan 8.150 nan 0.000 0.451 173 K N -0.612 119.783 120.400 -0.008 0.000 2.404 173 K HA 0.313 4.606 4.320 -0.044 0.000 0.194 173 K C -0.162 176.435 176.600 -0.005 0.000 1.023 173 K CA 0.066 56.347 56.287 -0.010 0.000 1.094 173 K CB -0.101 32.387 32.500 -0.020 0.000 0.841 173 K HN 0.458 nan 8.250 nan 0.000 0.523 174 L N 2.012 123.236 121.223 0.002 0.000 2.289 174 L HA 0.168 4.481 4.340 -0.044 0.000 0.285 174 L C 0.816 177.691 176.870 0.009 0.000 1.049 174 L CA -0.551 54.293 54.840 0.007 0.000 0.804 174 L CB 1.366 43.434 42.059 0.016 0.000 1.195 174 L HN -0.003 nan 8.230 nan 0.000 0.428 175 S N 1.449 117.152 115.700 0.006 0.000 2.645 175 S HA 0.200 4.643 4.470 -0.044 0.000 0.266 175 S C 0.864 175.469 174.600 0.008 0.000 1.258 175 S CA -0.722 57.481 58.200 0.006 0.000 0.990 175 S CB 0.963 64.164 63.200 0.002 0.000 0.967 175 S HN 0.594 nan 8.310 nan 0.000 0.556 176 N N 1.257 119.961 118.700 0.006 0.000 2.104 176 N HA -0.071 4.643 4.740 -0.044 0.000 0.190 176 N C 1.530 177.044 175.510 0.006 0.000 1.024 176 N CA 1.223 54.276 53.050 0.006 0.000 0.853 176 N CB -0.398 38.091 38.487 0.004 0.000 1.008 176 N HN 0.567 nan 8.380 nan 0.000 0.424 177 K N 0.765 121.167 120.400 0.005 0.000 2.057 177 K HA -0.086 4.208 4.320 -0.044 0.000 0.207 177 K C 1.077 177.681 176.600 0.007 0.000 1.049 177 K CA 0.972 57.261 56.287 0.004 0.000 0.931 177 K CB -0.216 32.285 32.500 0.001 0.000 0.714 177 K HN 0.233 nan 8.250 nan 0.000 0.440 178 D N 0.980 121.385 120.400 0.008 0.000 2.117 178 D HA -0.131 4.483 4.640 -0.044 0.000 0.197 178 D C 2.011 178.325 176.300 0.024 0.000 0.987 178 D CA 0.943 54.950 54.000 0.012 0.000 0.829 178 D CB -0.235 40.571 40.800 0.010 0.000 0.961 178 D HN 0.194 nan 8.370 nan 0.000 0.460 179 I N 0.910 121.494 120.570 0.022 0.000 2.252 179 I HA -0.216 3.928 4.170 -0.044 0.000 0.245 179 I C 2.517 178.650 176.117 0.027 0.000 1.102 179 I CA 0.977 62.294 61.300 0.028 0.000 1.385 179 I CB -0.180 37.833 38.000 0.021 0.000 1.064 179 I HN 0.003 nan 8.210 nan 0.000 0.414 180 E N 1.328 121.539 120.200 0.018 0.000 2.085 180 E HA -0.270 4.054 4.350 -0.044 0.000 0.194 180 E C 2.252 178.863 176.600 0.018 0.000 0.994 180 E CA 1.478 57.887 56.400 0.015 0.000 0.801 180 E CB -0.023 29.682 29.700 0.008 0.000 0.743 180 E HN 0.485 nan 8.360 nan 0.000 0.453 181 A N 1.070 123.902 122.820 0.019 0.000 1.858 181 A HA -0.157 4.137 4.320 -0.044 0.000 0.216 181 A C 2.240 179.857 177.584 0.055 0.000 1.190 181 A CA 1.274 53.324 52.037 0.021 0.000 0.617 181 A CB -0.786 18.218 19.000 0.007 0.000 0.827 181 A HN 0.315 nan 8.150 nan 0.000 0.443 182 L N -0.230 121.038 121.223 0.075 0.000 2.012 182 L HA -0.215 4.098 4.340 -0.044 0.000 0.210 182 L C 2.898 179.843 176.870 0.126 0.000 1.073 182 L CA 1.704 56.630 54.840 0.143 0.000 0.748 182 L CB -0.413 41.737 42.059 0.152 0.000 0.891 182 L HN 0.346 nan 8.230 nan 0.000 0.431 183 S N -1.116 114.628 115.700 0.073 0.000 2.382 183 S HA -0.206 4.238 4.470 -0.044 0.000 0.228 183 S C 2.168 176.780 174.600 0.020 0.000 1.027 183 S CA 1.472 59.699 58.200 0.047 0.000 0.991 183 S CB -0.221 63.002 63.200 0.037 0.000 0.823 183 S HN 0.464 nan 8.310 nan 0.000 0.469 184 S N 0.524 116.232 115.700 0.012 0.000 2.348 184 S HA -0.180 4.264 4.470 -0.044 0.000 0.221 184 S C 1.772 176.348 174.600 -0.040 0.000 1.033 184 S CA 1.314 59.491 58.200 -0.038 0.000 1.010 184 S CB -0.610 62.557 63.200 -0.055 0.000 0.891 184 S HN 0.596 nan 8.310 nan 0.000 0.442 185 Y N 1.832 122.060 120.300 -0.119 0.000 2.128 185 Y HA -0.069 4.442 4.550 -0.064 0.000 0.284 185 Y C 1.944 177.725 175.900 -0.198 0.000 1.154 185 Y CA 1.775 59.781 58.100 -0.155 0.000 1.149 185 Y CB -0.594 37.777 38.460 -0.149 0.000 0.976 185 Y HN 0.325 nan 8.280 nan 0.000 0.505 186 I N 0.299 120.710 120.570 -0.265 0.000 2.286 186 I HA -0.351 3.793 4.170 -0.044 0.000 0.248 186 I C 2.610 178.568 176.117 -0.265 0.000 1.115 186 I CA 1.826 62.905 61.300 -0.369 0.000 1.392 186 I CB -0.506 37.404 38.000 -0.150 0.000 1.065 186 I HN 0.342 nan 8.210 nan 0.000 0.418 187 Q N 0.860 120.568 119.800 -0.154 0.000 2.181 187 Q HA -0.177 4.136 4.340 -0.044 0.000 0.205 187 Q C 1.923 177.857 176.000 -0.110 0.000 0.980 187 Q CA 1.726 57.474 55.803 -0.090 0.000 0.862 187 Q CB -0.158 28.564 28.738 -0.026 0.000 0.905 187 Q HN 0.550 nan 8.270 nan 0.000 0.429 188 G N 0.070 108.768 108.800 -0.171 0.000 3.088 188 G HA2 0.126 4.059 3.960 -0.044 0.000 0.217 188 G HA3 0.126 4.059 3.960 -0.044 0.000 0.217 188 G C -0.133 174.675 174.900 -0.154 0.000 1.159 188 G CA -0.400 44.626 45.100 -0.124 0.000 0.760 188 G HN 0.233 nan 8.290 nan 0.000 0.550 189 L N 2.697 123.738 121.223 -0.304 0.000 2.305 189 L HA 0.508 4.821 4.340 -0.044 0.000 0.281 189 L C 0.054 176.860 176.870 -0.107 0.000 1.085 189 L CA -0.734 53.881 54.840 -0.375 0.000 0.813 189 L CB 0.415 42.062 42.059 -0.687 0.000 1.157 189 L HN 0.449 nan 8.230 nan 0.000 0.436 190 H N 0.000 118.963 119.070 -0.179 0.000 2.539 190 H HA 0.000 4.529 4.556 -0.045 0.000 0.296 190 H CA 0.000 55.987 56.048 -0.102 0.000 1.023 190 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496