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 1kk3_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRQAEVNIGM VGHVDHGKTT LTKALTGVWT DXXSEELRRG ITIKIGFADA DATA SEQUENCE EIRRCPNCGR YSTSPVCPYC GHETEFVRRV SFIDAPGHEA LMTTMLAGAS DATA SEQUENCE LMDGAILVIA ANEPCPRPQT REHLMALQII GQKNIIIAQN KIELVDKEKA DATA SEQUENCE LENYRQIKEF IEGTVAENAP IIPISALHGA NIDVLVKAIE DFIPTPKRDP DATA SEQUENCE NKPPKMLVLR SFDVNKPGXX XEKLVGGVLG GSIVQGKLKV GDEIEIRPGV DATA SEQUENCE PYEEHGRIKY EPITTEIVSL QAGGQFVEEA YPGGLVGVGT KLDPYLTKGD DATA SEQUENCE LMAGNVVGKP GKLPPVWDSL RLEVHLLERV VXXEQELKVE PIKRKEVLLL DATA SEQUENCE NVGTARTMGL VTGLGKDEIE VKLQIPVCAE PGDRVAISRQ IGSRWRLIGY DATA SEQUENCE GIIKE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.606 174.600 0.009 0.000 1.055 6 S CA 0.000 58.210 58.200 0.017 0.000 1.107 6 S CB 0.000 63.227 63.200 0.044 0.000 0.593 7 R N 2.563 123.060 120.500 -0.006 0.000 2.359 7 R HA 0.226 4.587 4.340 0.035 0.000 0.231 7 R C 0.577 176.918 176.300 0.068 0.000 0.913 7 R CA -0.029 56.051 56.100 -0.033 0.000 1.075 7 R CB -0.443 29.720 30.300 -0.228 0.000 1.087 7 R HN 0.728 nan 8.270 nan 0.000 0.515 8 Q N -0.174 119.672 119.800 0.076 0.000 2.500 8 Q HA 0.438 4.799 4.340 0.035 0.000 0.215 8 Q C -0.312 175.745 176.000 0.094 0.000 1.062 8 Q CA -0.306 55.545 55.803 0.081 0.000 0.996 8 Q CB 0.552 29.345 28.738 0.091 0.000 1.239 8 Q HN 0.016 nan 8.270 nan 0.000 0.578 9 A N 0.707 123.569 122.820 0.070 0.000 2.498 9 A HA 0.008 4.349 4.320 0.035 0.000 0.239 9 A C 0.188 177.796 177.584 0.040 0.000 1.068 9 A CA 0.050 52.116 52.037 0.048 0.000 0.766 9 A CB 0.046 19.063 19.000 0.029 0.000 1.003 9 A HN 0.909 nan 8.150 nan 0.000 0.497 10 E N 0.056 120.265 120.200 0.015 0.000 2.431 10 E HA 0.202 4.573 4.350 0.035 0.000 0.200 10 E C -0.091 176.505 176.600 -0.007 0.000 0.995 10 E CA 0.658 57.059 56.400 0.002 0.000 0.915 10 E CB 0.656 30.349 29.700 -0.011 0.000 0.930 10 E HN 0.695 nan 8.360 nan 0.000 0.496 11 V N -1.131 118.767 119.914 -0.027 0.000 3.087 11 V HA 0.506 4.647 4.120 0.035 0.000 0.306 11 V C -1.346 174.715 176.094 -0.055 0.000 1.187 11 V CA -1.352 60.928 62.300 -0.034 0.000 0.999 11 V CB 2.045 33.838 31.823 -0.050 0.000 1.049 11 V HN -0.114 nan 8.190 nan 0.000 0.431 12 N N 2.523 121.209 118.700 -0.024 0.000 2.408 12 N HA 0.684 5.445 4.740 0.035 0.000 0.280 12 N C -0.960 174.509 175.510 -0.069 0.000 1.002 12 N CA -0.234 52.798 53.050 -0.030 0.000 0.907 12 N CB 1.895 40.413 38.487 0.053 0.000 1.161 12 N HN 0.804 nan 8.380 nan 0.000 0.488 13 I N 0.802 121.305 120.570 -0.112 0.000 2.355 13 I HA 0.337 4.527 4.170 0.035 0.000 0.288 13 I C 0.982 177.124 176.117 0.042 0.000 0.999 13 I CA -0.896 60.391 61.300 -0.022 0.000 1.163 13 I CB 1.598 39.604 38.000 0.010 0.000 1.316 13 I HN 0.373 nan 8.210 nan 0.000 0.454 14 G N 7.478 116.282 108.800 0.006 0.000 2.370 14 G HA2 0.427 4.408 3.960 0.035 0.000 0.272 14 G HA3 0.427 4.408 3.960 0.035 0.000 0.272 14 G C -0.125 174.782 174.900 0.012 0.000 1.208 14 G CA -0.590 44.495 45.100 -0.025 0.000 0.856 14 G HN 0.356 nan 8.290 nan 0.000 0.500 15 M N 3.011 122.610 119.600 -0.002 0.000 2.063 15 M HA 0.293 4.794 4.480 0.035 0.000 0.348 15 M C 0.176 176.452 176.300 -0.040 0.000 1.180 15 M CA -0.805 54.497 55.300 0.003 0.000 1.059 15 M CB 0.363 32.964 32.600 0.000 0.000 1.544 15 M HN 0.380 nan 8.290 nan 0.000 0.447 16 V N 0.587 120.492 119.914 -0.014 0.000 3.046 16 V HA 1.154 5.295 4.120 0.035 0.000 0.316 16 V C 0.095 176.296 176.094 0.179 0.000 1.104 16 V CA -0.466 61.826 62.300 -0.014 0.000 1.006 16 V CB 1.743 33.526 31.823 -0.067 0.000 1.058 16 V HN 1.040 nan 8.190 nan 0.000 0.440 17 G N -0.212 108.879 108.800 0.486 0.000 2.326 17 G HA2 0.158 4.139 3.960 0.035 0.000 0.413 17 G HA3 0.158 4.139 3.960 0.035 0.000 0.413 17 G C -1.057 173.894 174.900 0.084 0.000 1.444 17 G CA -0.446 44.804 45.100 0.250 0.000 1.002 17 G HN 1.452 nan 8.290 nan 0.000 0.649 18 H N -0.087 118.771 119.070 -0.353 0.000 2.948 18 H HA 0.298 4.873 4.556 0.032 0.000 0.351 18 H C 0.941 176.066 175.328 -0.339 0.000 1.079 18 H CA 0.987 56.707 56.048 -0.546 0.000 1.407 18 H CB 1.419 30.587 29.762 -0.991 0.000 1.373 18 H HN 0.701 nan 8.280 nan 0.000 0.605 19 V N 4.594 124.275 119.914 -0.389 0.000 2.901 19 V HA -0.107 4.034 4.120 0.035 0.000 0.307 19 V C 0.544 176.750 176.094 0.187 0.000 1.084 19 V CA 1.033 63.287 62.300 -0.077 0.000 1.184 19 V CB 0.160 31.895 31.823 -0.148 0.000 0.941 19 V HN 1.121 nan 8.190 nan 0.000 0.493 20 D N 2.301 122.795 120.400 0.157 0.000 2.946 20 D HA -0.211 4.449 4.640 0.035 0.000 0.202 20 D C 0.933 177.384 176.300 0.252 0.000 1.068 20 D CA 1.822 55.933 54.000 0.186 0.000 1.011 20 D CB -1.144 39.765 40.800 0.182 0.000 1.105 20 D HN 0.965 nan 8.370 nan 0.000 0.425 21 H N -0.305 118.806 119.070 0.068 0.000 2.547 21 H HA 0.220 4.798 4.556 0.037 0.000 0.272 21 H C 1.914 177.253 175.328 0.017 0.000 0.989 21 H CA 0.922 56.992 56.048 0.036 0.000 1.214 21 H CB 0.640 30.429 29.762 0.045 0.000 1.389 21 H HN 0.402 nan 8.280 nan 0.000 0.577 22 G N 0.803 109.680 108.800 0.128 0.000 2.173 22 G HA2 -0.197 3.784 3.960 0.035 0.000 0.142 22 G HA3 -0.197 3.784 3.960 0.035 0.000 0.142 22 G C 0.975 175.894 174.900 0.031 0.000 1.019 22 G CA 0.027 45.160 45.100 0.055 0.000 0.699 22 G HN 0.249 nan 8.290 nan 0.000 0.495 23 K N 0.008 120.435 120.400 0.045 0.000 2.009 23 K HA -0.083 4.258 4.320 0.035 0.000 0.210 23 K C 2.495 179.084 176.600 -0.019 0.000 1.049 23 K CA 1.975 58.270 56.287 0.013 0.000 0.929 23 K CB -0.341 32.176 32.500 0.028 0.000 0.714 23 K HN 0.293 nan 8.250 nan 0.000 0.440 24 T N 0.742 115.294 114.554 -0.004 0.000 2.777 24 T HA -0.103 4.268 4.350 0.035 0.000 0.266 24 T C 1.969 176.655 174.700 -0.024 0.000 1.040 24 T CA 1.694 63.786 62.100 -0.013 0.000 1.141 24 T CB -0.332 68.538 68.868 0.004 0.000 0.868 24 T HN 0.278 nan 8.240 nan 0.000 0.444 25 T N 2.380 116.923 114.554 -0.018 0.000 2.746 25 T HA -0.026 4.345 4.350 0.035 0.000 0.267 25 T C 1.861 176.532 174.700 -0.048 0.000 1.039 25 T CA 0.753 62.838 62.100 -0.026 0.000 1.142 25 T CB -0.403 68.449 68.868 -0.027 0.000 0.866 25 T HN 0.111 nan 8.240 nan 0.000 0.444 26 L N 1.155 122.339 121.223 -0.064 0.000 2.093 26 L HA -0.028 4.333 4.340 0.035 0.000 0.208 26 L C 2.447 179.204 176.870 -0.189 0.000 1.085 26 L CA 1.799 56.576 54.840 -0.105 0.000 0.755 26 L CB -1.283 40.717 42.059 -0.098 0.000 0.904 26 L HN 0.160 nan 8.230 nan 0.000 0.435 27 T N -0.278 114.158 114.554 -0.196 0.000 2.684 27 T HA -0.215 4.156 4.350 0.035 0.000 0.267 27 T C 1.878 176.480 174.700 -0.163 0.000 1.036 27 T CA 1.878 63.814 62.100 -0.273 0.000 1.148 27 T CB -0.164 68.622 68.868 -0.136 0.000 0.863 27 T HN 0.351 nan 8.240 nan 0.000 0.436 28 K N 0.981 121.339 120.400 -0.069 0.000 2.148 28 K HA 0.087 4.428 4.320 0.035 0.000 0.204 28 K C 2.623 179.225 176.600 0.002 0.000 1.050 28 K CA 1.009 57.293 56.287 -0.005 0.000 0.942 28 K CB -0.216 32.298 32.500 0.023 0.000 0.724 28 K HN 0.279 nan 8.250 nan 0.000 0.446 29 A N 1.236 124.037 122.820 -0.033 0.000 1.930 29 A HA -0.102 4.238 4.320 0.035 0.000 0.217 29 A C 2.054 179.626 177.584 -0.019 0.000 1.175 29 A CA 1.180 53.206 52.037 -0.018 0.000 0.627 29 A CB -0.464 18.516 19.000 -0.033 0.000 0.815 29 A HN 0.146 nan 8.150 nan 0.000 0.443 30 L N -0.347 120.824 121.223 -0.087 0.000 2.179 30 L HA -0.081 4.280 4.340 0.035 0.000 0.208 30 L C 2.665 179.570 176.870 0.058 0.000 1.096 30 L CA 1.616 56.417 54.840 -0.066 0.000 0.779 30 L CB -0.485 41.369 42.059 -0.341 0.000 0.922 30 L HN 0.606 nan 8.230 nan 0.000 0.443 31 T N -3.907 110.678 114.554 0.052 0.000 3.100 31 T HA 0.179 4.550 4.350 0.035 0.000 0.253 31 T C 1.460 176.230 174.700 0.116 0.000 1.118 31 T CA 0.414 62.594 62.100 0.132 0.000 1.058 31 T CB 0.331 69.285 68.868 0.143 0.000 0.953 31 T HN 0.422 nan 8.240 nan 0.000 0.515 32 G N 0.926 109.786 108.800 0.100 0.000 2.179 32 G HA2 -0.221 3.760 3.960 0.035 0.000 0.257 32 G HA3 -0.221 3.760 3.960 0.035 0.000 0.257 32 G C 0.020 175.033 174.900 0.189 0.000 1.010 32 G CA 0.075 45.253 45.100 0.129 0.000 0.736 32 G HN 0.688 nan 8.290 nan 0.000 0.513 33 V N 1.921 121.924 119.914 0.149 0.000 2.368 33 V HA 0.490 4.631 4.120 0.035 0.000 0.266 33 V C 1.112 177.315 176.094 0.181 0.000 1.045 33 V CA 0.243 62.619 62.300 0.127 0.000 0.899 33 V CB 0.476 32.336 31.823 0.061 0.000 1.006 33 V HN 0.590 nan 8.190 nan 0.000 0.470 34 W N 4.585 125.889 121.300 0.006 0.000 2.714 34 W HA 0.298 4.978 4.660 0.034 0.000 0.353 34 W C 0.203 176.724 176.519 0.004 0.000 0.999 34 W CA 0.388 57.734 57.345 0.001 0.000 1.629 34 W CB -0.436 29.024 29.460 -0.000 0.000 1.106 34 W HN 0.580 nan 8.180 nan 0.000 0.545 35 T N -1.846 112.347 114.554 -0.602 0.000 2.633 35 T HA 0.595 4.966 4.350 0.035 0.000 0.262 35 T C 0.288 174.811 174.700 -0.296 0.000 0.920 35 T CA 0.694 62.417 62.100 -0.629 0.000 1.062 35 T CB 1.177 69.495 68.868 -0.918 0.000 1.390 35 T HN 0.533 nan 8.240 nan 0.000 0.549 40 E N -0.461 119.744 120.200 0.008 0.000 2.472 40 E HA 0.376 4.747 4.350 0.035 0.000 0.200 40 E C 0.911 177.535 176.600 0.040 0.000 1.046 40 E CA 1.462 57.876 56.400 0.023 0.000 0.871 40 E CB -1.288 28.430 29.700 0.030 0.000 0.806 40 E HN 1.572 nan 8.360 nan 0.000 0.533 41 E N -0.461 119.760 120.200 0.036 0.000 2.053 41 E HA 0.570 4.941 4.350 0.035 0.000 0.297 41 E C 0.719 177.356 176.600 0.062 0.000 1.173 41 E CA 0.530 56.959 56.400 0.049 0.000 1.219 41 E CB -1.057 28.666 29.700 0.038 0.000 1.103 41 E HN 1.366 nan 8.360 nan 0.000 0.476 42 L N 0.601 121.872 121.223 0.081 0.000 4.117 42 L HA 0.304 4.665 4.340 0.035 0.000 0.403 42 L C 1.850 178.822 176.870 0.171 0.000 1.051 42 L CA 0.631 55.541 54.840 0.116 0.000 1.521 42 L CB -0.338 41.752 42.059 0.052 0.000 1.894 42 L HN 0.596 nan 8.230 nan 0.000 0.632 43 R N 0.352 120.930 120.500 0.131 0.000 2.509 43 R HA 0.315 4.676 4.340 0.035 0.000 0.300 43 R C 0.584 176.984 176.300 0.166 0.000 0.985 43 R CA -0.255 55.934 56.100 0.148 0.000 1.092 43 R CB 0.252 30.611 30.300 0.099 0.000 1.237 43 R HN 0.585 nan 8.270 nan 0.000 0.546 44 R N 0.857 121.442 120.500 0.140 0.000 2.459 44 R HA 0.342 4.703 4.340 0.035 0.000 0.281 44 R C -0.001 176.365 176.300 0.110 0.000 1.050 44 R CA -0.025 56.153 56.100 0.131 0.000 1.055 44 R CB 1.061 31.414 30.300 0.088 0.000 1.045 44 R HN 0.225 nan 8.270 nan 0.000 0.495 45 G N 2.274 111.140 108.800 0.109 0.000 2.667 45 G HA2 0.154 4.135 3.960 0.035 0.000 0.250 45 G HA3 0.154 4.135 3.960 0.035 0.000 0.250 45 G C 0.504 175.424 174.900 0.033 0.000 1.212 45 G CA -0.431 44.711 45.100 0.070 0.000 0.874 45 G HN 0.709 nan 8.290 nan 0.000 0.561 46 I N -0.714 119.860 120.570 0.006 0.000 3.812 46 I HA 0.012 4.203 4.170 0.035 0.000 0.292 46 I C 2.784 178.892 176.117 -0.016 0.000 1.206 46 I CA 1.024 62.320 61.300 -0.007 0.000 1.370 46 I CB 0.262 38.246 38.000 -0.027 0.000 1.328 46 I HN 0.632 nan 8.210 nan 0.000 0.453 47 T N -0.533 114.006 114.554 -0.024 0.000 2.942 47 T HA 0.161 4.531 4.350 0.035 0.000 0.265 47 T C 0.786 175.465 174.700 -0.035 0.000 1.062 47 T CA 0.654 62.731 62.100 -0.038 0.000 1.139 47 T CB 0.182 69.023 68.868 -0.045 0.000 0.883 47 T HN -0.100 nan 8.240 nan 0.000 0.468 48 I N 1.595 122.155 120.570 -0.016 0.000 2.447 48 I HA 0.363 4.553 4.170 0.035 0.000 0.287 48 I C -0.231 175.886 176.117 0.000 0.000 1.023 48 I CA -1.125 60.166 61.300 -0.015 0.000 1.083 48 I CB 2.028 40.022 38.000 -0.010 0.000 1.245 48 I HN -0.005 nan 8.210 nan 0.000 0.434 49 K N 6.348 126.744 120.400 -0.007 0.000 2.978 49 K HA 0.240 4.581 4.320 0.035 0.000 0.261 49 K C -0.083 176.514 176.600 -0.005 0.000 1.181 49 K CA 0.219 56.508 56.287 0.002 0.000 1.164 49 K CB -0.294 32.207 32.500 0.001 0.000 1.331 49 K HN 0.543 nan 8.250 nan 0.000 0.266 50 I N -0.925 119.649 120.570 0.007 0.000 2.493 50 I HA 0.460 4.651 4.170 0.035 0.000 0.298 50 I C -0.294 175.845 176.117 0.036 0.000 0.998 50 I CA -0.660 60.628 61.300 -0.021 0.000 1.137 50 I CB 1.730 39.697 38.000 -0.055 0.000 1.310 50 I HN 0.243 nan 8.210 nan 0.000 0.445 51 G N 6.040 114.827 108.800 -0.021 0.000 2.566 51 G HA2 0.609 4.590 3.960 0.035 0.000 0.311 51 G HA3 0.609 4.590 3.960 0.035 0.000 0.311 51 G C -1.681 173.225 174.900 0.011 0.000 1.322 51 G CA -0.372 44.774 45.100 0.077 0.000 0.969 51 G HN 0.421 nan 8.290 nan 0.000 0.490 52 F N 0.975 120.952 119.950 0.044 0.000 2.443 52 F HA 0.697 5.246 4.527 0.036 0.000 0.335 52 F C 0.546 176.387 175.800 0.068 0.000 1.104 52 F CA -0.635 57.396 58.000 0.051 0.000 1.013 52 F CB 2.661 41.680 39.000 0.031 0.000 1.136 52 F HN 0.604 nan 8.300 nan 0.000 0.470 53 A N 2.890 125.866 122.820 0.259 0.000 2.446 53 A HA 0.564 4.905 4.320 0.035 0.000 0.282 53 A C -1.260 176.475 177.584 0.252 0.000 1.102 53 A CA -0.841 51.333 52.037 0.228 0.000 0.737 53 A CB 0.480 19.601 19.000 0.203 0.000 1.212 53 A HN 0.586 nan 8.150 nan 0.000 0.434 54 D N 1.220 121.730 120.400 0.184 0.000 2.344 54 D HA 0.660 5.321 4.640 0.035 0.000 0.244 54 D C 0.244 176.658 176.300 0.191 0.000 1.134 54 D CA 0.756 54.841 54.000 0.142 0.000 0.930 54 D CB 1.603 42.465 40.800 0.102 0.000 1.175 54 D HN 0.858 nan 8.370 nan 0.000 0.437 55 A N 0.963 123.883 122.820 0.166 0.000 2.547 55 A HA 0.428 4.769 4.320 0.035 0.000 0.297 55 A C -0.950 176.723 177.584 0.149 0.000 1.056 55 A CA -0.732 51.433 52.037 0.213 0.000 0.688 55 A CB 1.247 20.487 19.000 0.400 0.000 1.282 55 A HN 0.444 nan 8.150 nan 0.000 0.400 56 E N 1.893 122.187 120.200 0.157 0.000 2.081 56 E HA 0.363 4.733 4.350 0.035 0.000 0.281 56 E C -0.788 175.850 176.600 0.063 0.000 0.986 56 E CA -0.232 56.253 56.400 0.141 0.000 0.796 56 E CB 1.190 31.042 29.700 0.253 0.000 1.085 56 E HN 0.566 nan 8.360 nan 0.000 0.398 57 I N 4.245 124.795 120.570 -0.034 0.000 2.471 57 I HA 0.152 4.343 4.170 0.035 0.000 0.286 57 I C 0.529 176.599 176.117 -0.078 0.000 1.079 57 I CA 0.272 61.573 61.300 0.001 0.000 1.398 57 I CB 0.383 38.390 38.000 0.011 0.000 1.403 57 I HN 0.330 nan 8.210 nan 0.000 0.530 58 R N 5.513 126.031 120.500 0.030 0.000 2.867 58 R HA 0.679 5.039 4.340 0.035 0.000 0.268 58 R C -0.809 175.461 176.300 -0.050 0.000 1.014 58 R CA -1.076 55.014 56.100 -0.016 0.000 0.946 58 R CB 2.517 32.834 30.300 0.030 0.000 1.208 58 R HN 0.511 nan 8.270 nan 0.000 0.477 59 R N 0.605 120.997 120.500 -0.179 0.000 2.621 59 R HA 0.337 4.698 4.340 0.035 0.000 0.292 59 R C -1.190 174.983 176.300 -0.212 0.000 0.969 59 R CA -0.529 55.321 56.100 -0.417 0.000 0.887 59 R CB 1.827 31.696 30.300 -0.718 0.000 1.180 59 R HN 0.698 nan 8.270 nan 0.000 0.450 60 C N 6.693 125.892 119.300 -0.167 0.000 2.482 60 C HA 0.395 4.876 4.460 0.035 0.000 0.378 60 C C -1.391 173.535 174.990 -0.106 0.000 1.284 60 C CA -2.031 56.945 59.018 -0.070 0.000 1.826 60 C CB 0.677 28.426 27.740 0.016 0.000 2.473 60 C HN 0.722 nan 8.230 nan 0.000 0.562 61 P HA -0.085 nan 4.420 nan 0.000 0.219 61 P C 1.372 178.587 177.300 -0.141 0.000 1.150 61 P CA 1.250 64.284 63.100 -0.111 0.000 0.814 61 P CB -0.072 31.570 31.700 -0.096 0.000 0.787 62 N N -0.456 118.123 118.700 -0.203 0.000 2.083 62 N HA -0.118 4.643 4.740 0.035 0.000 0.190 62 N C 1.382 176.830 175.510 -0.103 0.000 1.047 62 N CA 1.864 54.769 53.050 -0.242 0.000 0.845 62 N CB -0.200 37.999 38.487 -0.480 0.000 1.025 62 N HN 0.173 nan 8.380 nan 0.000 0.428 63 C N -1.193 118.080 119.300 -0.045 0.000 2.696 63 C HA 0.552 5.033 4.460 0.035 0.000 0.264 63 C C 1.634 176.606 174.990 -0.029 0.000 1.288 63 C CA 0.162 59.173 59.018 -0.012 0.000 1.717 63 C CB -0.499 27.265 27.740 0.040 0.000 1.893 63 C HN 0.607 nan 8.230 nan 0.000 0.577 64 G N 1.172 109.937 108.800 -0.058 0.000 2.189 64 G HA2 -0.266 3.715 3.960 0.035 0.000 0.267 64 G HA3 -0.266 3.715 3.960 0.035 0.000 0.267 64 G C 0.161 175.000 174.900 -0.101 0.000 0.975 64 G CA 0.390 45.436 45.100 -0.090 0.000 0.644 64 G HN 0.760 nan 8.290 nan 0.000 0.537 65 R N -0.634 119.842 120.500 -0.039 0.000 2.490 65 R HA 0.543 4.904 4.340 0.035 0.000 0.278 65 R C -0.256 176.071 176.300 0.045 0.000 1.069 65 R CA -0.482 55.638 56.100 0.033 0.000 1.080 65 R CB 0.492 30.767 30.300 -0.041 0.000 1.030 65 R HN 0.244 nan 8.270 nan 0.000 0.491 66 Y N 0.307 120.662 120.300 0.092 0.000 2.335 66 Y HA 0.316 4.887 4.550 0.036 0.000 0.323 66 Y C 0.838 176.841 175.900 0.171 0.000 1.224 66 Y CA 0.051 58.214 58.100 0.105 0.000 1.241 66 Y CB 1.674 40.174 38.460 0.067 0.000 1.235 66 Y HN 0.748 nan 8.280 nan 0.000 0.492 67 S N -1.445 114.419 115.700 0.273 0.000 2.727 67 S HA 0.417 4.908 4.470 0.035 0.000 0.278 67 S C -0.296 174.395 174.600 0.152 0.000 1.186 67 S CA -0.374 57.948 58.200 0.204 0.000 0.836 67 S CB 1.254 64.537 63.200 0.137 0.000 1.186 67 S HN 0.628 nan 8.310 nan 0.000 0.499 68 T N -1.918 112.707 114.554 0.119 0.000 3.266 68 T HA 0.509 4.879 4.350 0.035 0.000 0.278 68 T C 0.095 174.853 174.700 0.096 0.000 1.010 68 T CA 0.013 62.183 62.100 0.118 0.000 0.909 68 T CB -0.211 68.741 68.868 0.140 0.000 1.122 68 T HN 0.746 nan 8.240 nan 0.000 0.536 69 S N 1.005 116.748 115.700 0.072 0.000 2.542 69 S HA 0.586 5.076 4.470 0.035 0.000 0.293 69 S C -2.339 172.296 174.600 0.059 0.000 1.089 69 S CA -1.640 56.594 58.200 0.057 0.000 0.961 69 S CB 1.964 65.176 63.200 0.019 0.000 1.062 69 S HN -0.064 nan 8.310 nan 0.000 0.483 70 P HA 0.066 nan 4.420 nan 0.000 0.226 70 P C -0.532 176.798 177.300 0.048 0.000 1.153 70 P CA 0.578 63.719 63.100 0.067 0.000 0.777 70 P CB 0.140 31.880 31.700 0.067 0.000 0.794 71 V N 0.104 120.035 119.914 0.029 0.000 2.384 71 V HA 0.164 4.305 4.120 0.035 0.000 0.287 71 V C 0.299 176.388 176.094 -0.009 0.000 1.020 71 V CA -1.225 61.082 62.300 0.013 0.000 0.850 71 V CB 1.216 33.036 31.823 -0.005 0.000 0.987 71 V HN 0.046 nan 8.190 nan 0.000 0.436 72 C N 8.511 127.818 119.300 0.013 0.000 2.592 72 C HA 0.172 4.653 4.460 0.035 0.000 0.408 72 C C -0.480 174.437 174.990 -0.122 0.000 1.436 72 C CA -0.649 58.366 59.018 -0.005 0.000 1.595 72 C CB 0.167 27.962 27.740 0.092 0.000 2.487 72 C HN 0.816 nan 8.230 nan 0.000 0.610 73 P HA -0.013 nan 4.420 nan 0.000 0.226 73 P C 0.229 177.209 177.300 -0.532 0.000 1.153 73 P CA 1.467 64.263 63.100 -0.505 0.000 0.777 73 P CB -0.037 31.218 31.700 -0.742 0.000 0.794 74 Y N -1.440 118.878 120.300 0.030 0.000 2.479 74 Y HA 0.047 4.617 4.550 0.034 0.000 0.283 74 Y C 2.264 178.184 175.900 0.034 0.000 1.109 74 Y CA 0.474 58.592 58.100 0.029 0.000 1.239 74 Y CB -0.581 37.899 38.460 0.033 0.000 1.108 74 Y HN 0.103 nan 8.280 nan 0.000 0.548 75 C N -2.957 116.438 119.300 0.159 0.000 3.724 75 C HA 0.771 5.252 4.460 0.035 0.000 0.327 75 C C 1.880 176.899 174.990 0.049 0.000 1.490 75 C CA -0.019 59.078 59.018 0.133 0.000 1.825 75 C CB 0.496 28.369 27.740 0.222 0.000 2.613 75 C HN 0.719 nan 8.230 nan 0.000 0.692 76 G N 0.716 109.527 108.800 0.018 0.000 2.234 76 G HA2 -0.200 3.781 3.960 0.035 0.000 0.260 76 G HA3 -0.200 3.781 3.960 0.035 0.000 0.260 76 G C 0.050 174.922 174.900 -0.047 0.000 0.987 76 G CA 0.628 45.703 45.100 -0.042 0.000 0.625 76 G HN 0.791 nan 8.290 nan 0.000 0.532 77 H N 2.006 121.081 119.070 0.009 0.000 2.836 77 H HA 0.276 4.853 4.556 0.035 0.000 0.368 77 H C 1.064 176.396 175.328 0.008 0.000 1.164 77 H CA 0.914 56.968 56.048 0.009 0.000 1.425 77 H CB 0.542 30.312 29.762 0.013 0.000 1.414 77 H HN 0.754 nan 8.280 nan 0.000 0.614 78 E N 0.711 121.008 120.200 0.162 0.000 2.289 78 E HA 0.179 4.549 4.350 0.035 0.000 0.278 78 E C -0.280 176.371 176.600 0.084 0.000 1.032 78 E CA -0.788 55.668 56.400 0.094 0.000 0.854 78 E CB 0.749 30.495 29.700 0.076 0.000 1.046 78 E HN 0.541 nan 8.360 nan 0.000 0.409 79 T N 0.952 115.544 114.554 0.063 0.000 2.847 79 T HA 0.277 4.648 4.350 0.035 0.000 0.279 79 T C 0.035 174.764 174.700 0.047 0.000 0.984 79 T CA -0.903 61.221 62.100 0.039 0.000 0.988 79 T CB 1.127 70.013 68.868 0.031 0.000 1.040 79 T HN 0.576 nan 8.240 nan 0.000 0.528 80 E N 0.107 120.321 120.200 0.022 0.000 2.191 80 E HA 0.381 4.752 4.350 0.035 0.000 0.278 80 E C -0.973 175.678 176.600 0.084 0.000 0.972 80 E CA -0.754 55.680 56.400 0.057 0.000 0.804 80 E CB 1.268 30.981 29.700 0.021 0.000 1.110 80 E HN 0.581 nan 8.360 nan 0.000 0.394 81 F N 3.184 123.143 119.950 0.016 0.000 2.572 81 F HA -0.014 4.534 4.527 0.035 0.000 0.370 81 F C 0.365 176.185 175.800 0.034 0.000 1.103 81 F CA 0.335 58.353 58.000 0.029 0.000 1.286 81 F CB 0.532 39.547 39.000 0.026 0.000 1.105 81 F HN 0.232 nan 8.300 nan 0.000 0.583 82 V N 4.958 124.412 119.914 -0.766 0.000 2.950 82 V HA 0.313 4.454 4.120 0.035 0.000 0.231 82 V C 0.079 175.747 176.094 -0.709 0.000 1.205 82 V CA 0.232 62.250 62.300 -0.470 0.000 1.239 82 V CB 0.204 31.927 31.823 -0.166 0.000 1.050 82 V HN 0.770 nan 8.190 nan 0.000 0.498 83 R N 0.100 120.021 120.500 -0.965 0.000 2.664 83 R HA 0.407 4.768 4.340 0.035 0.000 0.260 83 R C -1.355 174.744 176.300 -0.335 0.000 1.062 83 R CA -0.639 55.143 56.100 -0.530 0.000 0.902 83 R CB 1.714 31.899 30.300 -0.192 0.000 1.258 83 R HN 0.216 nan 8.270 nan 0.000 0.465 84 R N 2.721 123.233 120.500 0.021 0.000 2.407 84 R HA 0.584 4.944 4.340 0.035 0.000 0.303 84 R C -0.627 175.673 176.300 0.000 0.000 0.981 84 R CA -0.519 55.639 56.100 0.097 0.000 0.905 84 R CB 1.520 31.963 30.300 0.240 0.000 1.099 84 R HN 0.457 nan 8.270 nan 0.000 0.459 85 V N -0.698 119.176 119.914 -0.066 0.000 3.141 85 V HA 0.727 4.868 4.120 0.035 0.000 0.312 85 V C -0.977 174.962 176.094 -0.257 0.000 1.157 85 V CA -0.796 61.387 62.300 -0.196 0.000 1.041 85 V CB 2.002 33.619 31.823 -0.344 0.000 1.071 85 V HN 0.689 nan 8.190 nan 0.000 0.441 86 S N 0.404 115.905 115.700 -0.331 0.000 2.557 86 S HA 0.819 5.309 4.470 0.035 0.000 0.291 86 S C -1.393 172.986 174.600 -0.369 0.000 1.116 86 S CA -0.421 57.658 58.200 -0.202 0.000 0.992 86 S CB 0.903 64.160 63.200 0.096 0.000 1.028 86 S HN 0.593 nan 8.310 nan 0.000 0.484 87 F N 3.744 123.720 119.950 0.044 0.000 2.443 87 F HA 0.572 5.119 4.527 0.033 0.000 0.335 87 F C 0.294 176.026 175.800 -0.115 0.000 1.104 87 F CA -0.778 57.207 58.000 -0.024 0.000 1.013 87 F CB 1.265 40.262 39.000 -0.005 0.000 1.136 87 F HN 0.357 nan 8.300 nan 0.000 0.470 88 I N 2.720 123.275 120.570 -0.025 0.000 2.328 88 I HA 0.222 4.412 4.170 0.035 0.000 0.287 88 I C -1.039 175.015 176.117 -0.105 0.000 1.012 88 I CA -0.283 60.876 61.300 -0.235 0.000 1.195 88 I CB 1.194 38.966 38.000 -0.380 0.000 1.350 88 I HN 0.516 nan 8.210 nan 0.000 0.464 89 D N 5.920 126.269 120.400 -0.085 0.000 2.629 89 D HA 0.684 5.344 4.640 0.035 0.000 0.250 89 D C -0.989 175.279 176.300 -0.054 0.000 1.126 89 D CA -0.213 53.759 54.000 -0.048 0.000 0.852 89 D CB 1.858 42.651 40.800 -0.011 0.000 1.335 89 D HN 0.581 nan 8.370 nan 0.000 0.518 90 A N 4.228 127.015 122.820 -0.053 0.000 2.355 90 A HA 0.658 4.999 4.320 0.035 0.000 0.324 90 A C -1.727 175.849 177.584 -0.012 0.000 1.117 90 A CA -1.244 50.769 52.037 -0.040 0.000 0.785 90 A CB 1.139 20.102 19.000 -0.063 0.000 1.254 90 A HN 0.541 nan 8.150 nan 0.000 0.453 91 P HA -0.068 nan 4.420 nan 0.000 0.211 91 P C 0.859 178.173 177.300 0.023 0.000 1.181 91 P CA 2.003 65.111 63.100 0.013 0.000 0.929 91 P CB 0.091 31.801 31.700 0.015 0.000 0.789 92 G N -3.877 104.940 108.800 0.028 0.000 2.568 92 G HA2 0.279 4.260 3.960 0.035 0.000 0.313 92 G HA3 0.279 4.260 3.960 0.035 0.000 0.313 92 G C 0.064 175.018 174.900 0.090 0.000 1.227 92 G CA -0.154 44.978 45.100 0.054 0.000 0.979 92 G HN 0.099 nan 8.290 nan 0.000 0.486 93 H N -0.044 119.038 119.070 0.021 0.000 2.257 93 H HA -0.153 4.421 4.556 0.029 0.000 0.292 93 H C 2.313 177.688 175.328 0.078 0.000 1.075 93 H CA 2.499 58.600 56.048 0.089 0.000 1.212 93 H CB 0.169 29.928 29.762 -0.004 0.000 1.354 93 H HN 0.468 nan 8.280 nan 0.000 0.497 94 E N 0.171 120.350 120.200 -0.036 0.000 2.169 94 E HA -0.274 4.097 4.350 0.035 0.000 0.202 94 E C 2.307 178.858 176.600 -0.081 0.000 1.016 94 E CA 1.201 57.549 56.400 -0.086 0.000 0.817 94 E CB -0.666 29.044 29.700 0.017 0.000 0.736 94 E HN 0.629 nan 8.360 nan 0.000 0.462 95 A N 0.902 123.696 122.820 -0.044 0.000 1.858 95 A HA -0.163 4.178 4.320 0.035 0.000 0.216 95 A C 2.293 179.826 177.584 -0.087 0.000 1.190 95 A CA 1.420 53.429 52.037 -0.048 0.000 0.617 95 A CB -0.734 18.251 19.000 -0.025 0.000 0.827 95 A HN 0.249 nan 8.150 nan 0.000 0.443 96 L N -0.838 120.317 121.223 -0.113 0.000 2.046 96 L HA -0.167 4.194 4.340 0.035 0.000 0.208 96 L C 2.495 179.252 176.870 -0.187 0.000 1.077 96 L CA 1.849 56.586 54.840 -0.172 0.000 0.747 96 L CB -0.421 41.481 42.059 -0.261 0.000 0.896 96 L HN 0.311 nan 8.230 nan 0.000 0.432 97 M N -1.176 118.305 119.600 -0.199 0.000 2.065 97 M HA -0.208 4.293 4.480 0.035 0.000 0.259 97 M C 2.233 178.466 176.300 -0.111 0.000 1.069 97 M CA 2.316 57.518 55.300 -0.163 0.000 1.110 97 M CB -1.644 30.827 32.600 -0.215 0.000 1.328 97 M HN 0.282 nan 8.290 nan 0.000 0.405 98 T N 0.298 114.794 114.554 -0.096 0.000 2.720 98 T HA -0.129 4.242 4.350 0.035 0.000 0.268 98 T C 1.795 176.450 174.700 -0.074 0.000 1.037 98 T CA 2.006 64.065 62.100 -0.068 0.000 1.144 98 T CB -0.473 68.360 68.868 -0.057 0.000 0.864 98 T HN 0.423 nan 8.240 nan 0.000 0.444 99 T N 2.211 116.713 114.554 -0.085 0.000 2.746 99 T HA -0.013 4.358 4.350 0.035 0.000 0.267 99 T C 2.056 176.703 174.700 -0.088 0.000 1.039 99 T CA 1.151 63.202 62.100 -0.082 0.000 1.142 99 T CB -0.332 68.478 68.868 -0.096 0.000 0.866 99 T HN 0.339 nan 8.240 nan 0.000 0.444 100 M N 0.342 119.878 119.600 -0.106 0.000 2.132 100 M HA 0.045 4.546 4.480 0.035 0.000 0.263 100 M C 2.232 178.464 176.300 -0.113 0.000 1.065 100 M CA 1.454 56.689 55.300 -0.108 0.000 1.122 100 M CB -0.517 32.012 32.600 -0.118 0.000 1.365 100 M HN 0.190 nan 8.290 nan 0.000 0.411 101 L N -0.399 120.755 121.223 -0.115 0.000 2.093 101 L HA -0.126 4.235 4.340 0.035 0.000 0.208 101 L C 2.739 179.548 176.870 -0.102 0.000 1.085 101 L CA 1.115 55.872 54.840 -0.139 0.000 0.755 101 L CB -0.820 41.181 42.059 -0.096 0.000 0.904 101 L HN 0.286 nan 8.230 nan 0.000 0.435 102 A N -0.428 122.349 122.820 -0.072 0.000 1.975 102 A HA 0.134 4.474 4.320 0.035 0.000 0.215 102 A C 1.552 179.106 177.584 -0.051 0.000 1.170 102 A CA 1.234 53.238 52.037 -0.056 0.000 0.656 102 A CB -0.296 18.673 19.000 -0.052 0.000 0.821 102 A HN 0.397 nan 8.150 nan 0.000 0.449 103 G N -1.467 107.302 108.800 -0.052 0.000 4.740 103 G HA2 0.466 4.447 3.960 0.035 0.000 0.290 103 G HA3 0.466 4.447 3.960 0.035 0.000 0.290 103 G C 0.675 175.552 174.900 -0.039 0.000 1.333 103 G CA 0.623 45.702 45.100 -0.035 0.000 0.923 103 G HN 0.503 nan 8.290 nan 0.000 0.559 104 A N 0.815 123.601 122.820 -0.056 0.000 2.024 104 A HA -0.047 4.294 4.320 0.035 0.000 0.220 104 A C 2.604 180.168 177.584 -0.033 0.000 1.164 104 A CA 2.221 54.223 52.037 -0.058 0.000 0.643 104 A CB -0.280 18.674 19.000 -0.077 0.000 0.806 104 A HN 1.179 nan 8.150 nan 0.000 0.451 105 S N -0.300 115.388 115.700 -0.020 0.000 2.500 105 S HA -0.001 4.490 4.470 0.035 0.000 0.239 105 S C 1.454 176.064 174.600 0.016 0.000 0.989 105 S CA 1.199 59.398 58.200 -0.002 0.000 0.951 105 S CB -0.558 62.644 63.200 0.004 0.000 0.759 105 S HN 0.499 nan 8.310 nan 0.000 0.523 106 L N -0.465 120.769 121.223 0.019 0.000 2.509 106 L HA 0.378 4.739 4.340 0.035 0.000 0.222 106 L C 0.862 177.750 176.870 0.031 0.000 1.123 106 L CA 0.295 55.168 54.840 0.054 0.000 0.856 106 L CB -0.216 41.884 42.059 0.070 0.000 0.985 106 L HN 0.321 nan 8.230 nan 0.000 0.456 107 M N -0.364 119.233 119.600 -0.005 0.000 2.383 107 M HA 0.209 4.709 4.480 0.035 0.000 0.325 107 M C -0.184 176.108 176.300 -0.013 0.000 1.092 107 M CA -0.266 55.021 55.300 -0.021 0.000 0.961 107 M CB 2.257 34.831 32.600 -0.043 0.000 1.672 107 M HN -0.080 nan 8.290 nan 0.000 0.438 108 D N 1.408 121.801 120.400 -0.012 0.000 2.417 108 D HA 0.297 4.958 4.640 0.035 0.000 0.207 108 D C 0.572 176.868 176.300 -0.006 0.000 1.075 108 D CA 0.406 54.400 54.000 -0.009 0.000 0.851 108 D CB 1.435 42.230 40.800 -0.009 0.000 0.976 108 D HN 0.818 nan 8.370 nan 0.000 0.505 109 G N -0.016 108.780 108.800 -0.007 0.000 2.488 109 G HA2 0.592 4.573 3.960 0.035 0.000 0.301 109 G HA3 0.592 4.573 3.960 0.035 0.000 0.301 109 G C -1.907 172.999 174.900 0.010 0.000 1.339 109 G CA -0.095 45.010 45.100 0.008 0.000 0.803 109 G HN 0.179 nan 8.290 nan 0.000 0.482 110 A N -0.803 122.031 122.820 0.024 0.000 2.589 110 A HA 0.756 5.097 4.320 0.035 0.000 0.296 110 A C -1.500 176.109 177.584 0.042 0.000 1.062 110 A CA -0.503 51.551 52.037 0.027 0.000 0.686 110 A CB 1.200 20.201 19.000 0.002 0.000 1.282 110 A HN 0.890 nan 8.150 nan 0.000 0.404 111 I N 2.018 122.621 120.570 0.055 0.000 2.382 111 I HA 0.295 4.485 4.170 0.035 0.000 0.285 111 I C -0.846 175.294 176.117 0.040 0.000 1.007 111 I CA -0.681 60.646 61.300 0.046 0.000 1.142 111 I CB 1.603 39.639 38.000 0.060 0.000 1.289 111 I HN 0.577 nan 8.210 nan 0.000 0.453 112 L N 9.123 130.370 121.223 0.039 0.000 2.261 112 L HA 0.399 4.759 4.340 0.035 0.000 0.289 112 L C -0.458 176.452 176.870 0.067 0.000 1.059 112 L CA -0.120 54.762 54.840 0.070 0.000 0.816 112 L CB 1.081 43.192 42.059 0.087 0.000 1.191 112 L HN 0.267 nan 8.230 nan 0.000 0.431 113 V N 7.313 127.277 119.914 0.084 0.000 2.406 113 V HA 0.384 4.525 4.120 0.035 0.000 0.272 113 V C 0.300 176.480 176.094 0.143 0.000 1.043 113 V CA -0.185 62.168 62.300 0.088 0.000 0.915 113 V CB 0.907 32.781 31.823 0.085 0.000 0.988 113 V HN 0.597 nan 8.190 nan 0.000 0.466 114 I N 4.168 124.813 120.570 0.125 0.000 2.439 114 I HA 0.569 4.760 4.170 0.035 0.000 0.285 114 I C 0.432 176.584 176.117 0.058 0.000 1.021 114 I CA -0.637 60.769 61.300 0.176 0.000 1.091 114 I CB 1.832 39.878 38.000 0.077 0.000 1.242 114 I HN 0.642 nan 8.210 nan 0.000 0.439 115 A N 4.393 127.163 122.820 -0.084 0.000 2.454 115 A HA 0.530 4.871 4.320 0.035 0.000 0.260 115 A C 1.260 178.718 177.584 -0.210 0.000 1.106 115 A CA 0.171 52.034 52.037 -0.290 0.000 0.780 115 A CB 0.669 19.260 19.000 -0.682 0.000 1.044 115 A HN 0.958 nan 8.150 nan 0.000 0.498 116 A N 2.827 125.578 122.820 -0.115 0.000 2.067 116 A HA -0.117 4.223 4.320 0.035 0.000 0.219 116 A C 1.481 179.013 177.584 -0.086 0.000 1.158 116 A CA 1.500 53.493 52.037 -0.072 0.000 0.661 116 A CB -0.436 18.547 19.000 -0.029 0.000 0.801 116 A HN 0.963 nan 8.150 nan 0.000 0.452 117 N N -0.046 118.582 118.700 -0.121 0.000 2.276 117 N HA 0.043 4.804 4.740 0.035 0.000 0.212 117 N C -0.612 174.817 175.510 -0.135 0.000 1.127 117 N CA 0.043 53.029 53.050 -0.105 0.000 0.834 117 N CB 0.142 38.576 38.487 -0.088 0.000 1.014 117 N HN 0.308 nan 8.380 nan 0.000 0.491 118 E N 0.894 120.988 120.200 -0.176 0.000 2.277 118 E HA 0.442 4.813 4.350 0.035 0.000 0.266 118 E C -2.626 173.901 176.600 -0.122 0.000 0.901 118 E CA -1.979 54.316 56.400 -0.176 0.000 0.782 118 E CB 1.556 31.082 29.700 -0.291 0.000 1.228 118 E HN 0.059 nan 8.360 nan 0.000 0.424 119 P HA 0.052 nan 4.420 nan 0.000 0.265 119 P C -0.457 176.772 177.300 -0.119 0.000 1.222 119 P CA -0.093 62.949 63.100 -0.097 0.000 0.767 119 P CB 0.197 31.843 31.700 -0.089 0.000 0.801 120 C N 7.865 127.095 119.300 -0.117 0.000 2.325 120 C HA 0.558 5.039 4.460 0.035 0.000 0.347 120 C C -1.757 173.132 174.990 -0.169 0.000 1.263 120 C CA -1.148 57.769 59.018 -0.169 0.000 1.806 120 C CB -0.492 27.164 27.740 -0.140 0.000 2.405 120 C HN 0.546 nan 8.230 nan 0.000 0.537 121 P HA 0.598 nan 4.420 nan 0.000 0.291 121 P C -1.437 175.708 177.300 -0.259 0.000 1.304 121 P CA -0.661 62.210 63.100 -0.380 0.000 0.929 121 P CB 1.322 32.608 31.700 -0.690 0.000 1.317 122 R N 0.036 120.374 120.500 -0.270 0.000 2.778 122 R HA 0.383 4.744 4.340 0.035 0.000 0.277 122 R C -1.927 174.302 176.300 -0.117 0.000 0.977 122 R CA -2.024 53.963 56.100 -0.189 0.000 0.950 122 R CB 0.464 30.572 30.300 -0.320 0.000 1.165 122 R HN 0.249 nan 8.270 nan 0.000 0.474 123 P HA -0.197 nan 4.420 nan 0.000 0.215 123 P C 1.065 178.290 177.300 -0.126 0.000 1.163 123 P CA 1.553 64.617 63.100 -0.061 0.000 0.894 123 P CB 0.310 31.979 31.700 -0.052 0.000 0.791 124 Q N -1.247 118.399 119.800 -0.258 0.000 2.077 124 Q HA -0.159 4.202 4.340 0.035 0.000 0.206 124 Q C 2.128 177.850 176.000 -0.463 0.000 0.989 124 Q CA 2.258 57.678 55.803 -0.638 0.000 0.853 124 Q CB -0.926 27.197 28.738 -1.025 0.000 0.907 124 Q HN 0.288 nan 8.270 nan 0.000 0.418 125 T N 0.471 114.868 114.554 -0.263 0.000 2.720 125 T HA -0.211 4.160 4.350 0.035 0.000 0.268 125 T C 1.670 176.415 174.700 0.075 0.000 1.037 125 T CA 1.459 63.484 62.100 -0.124 0.000 1.144 125 T CB -0.233 68.539 68.868 -0.160 0.000 0.864 125 T HN 0.286 nan 8.240 nan 0.000 0.444 126 R N 1.008 121.546 120.500 0.064 0.000 2.081 126 R HA -0.106 4.254 4.340 0.035 0.000 0.235 126 R C 2.263 178.664 176.300 0.168 0.000 1.131 126 R CA 1.564 57.794 56.100 0.215 0.000 0.960 126 R CB -0.079 30.303 30.300 0.138 0.000 0.856 126 R HN 0.517 nan 8.270 nan 0.000 0.436 127 E N -1.124 119.145 120.200 0.114 0.000 2.152 127 E HA -0.169 4.202 4.350 0.035 0.000 0.192 127 E C 1.862 178.606 176.600 0.241 0.000 0.983 127 E CA 1.054 57.558 56.400 0.174 0.000 0.818 127 E CB -0.099 29.753 29.700 0.254 0.000 0.758 127 E HN 0.654 nan 8.360 nan 0.000 0.467 128 H N 0.070 119.239 119.070 0.166 0.000 2.357 128 H HA -0.086 4.488 4.556 0.029 0.000 0.301 128 H C 2.164 177.530 175.328 0.063 0.000 1.082 128 H CA 0.436 56.543 56.048 0.097 0.000 1.342 128 H CB 0.204 30.027 29.762 0.102 0.000 1.389 128 H HN 0.034 nan 8.280 nan 0.000 0.511 129 L N 0.658 122.016 121.223 0.225 0.000 2.141 129 L HA -0.141 4.220 4.340 0.035 0.000 0.209 129 L C 2.420 179.322 176.870 0.054 0.000 1.094 129 L CA 1.267 56.174 54.840 0.112 0.000 0.763 129 L CB -0.406 41.709 42.059 0.092 0.000 0.908 129 L HN 0.270 nan 8.230 nan 0.000 0.437 130 M N -1.544 118.105 119.600 0.081 0.000 2.159 130 M HA -0.190 4.311 4.480 0.035 0.000 0.263 130 M C 2.115 178.429 176.300 0.022 0.000 1.063 130 M CA 1.868 57.198 55.300 0.051 0.000 1.110 130 M CB -0.088 32.560 32.600 0.080 0.000 1.374 130 M HN 0.316 nan 8.290 nan 0.000 0.411 131 A N 0.482 123.322 122.820 0.033 0.000 1.898 131 A HA -0.121 4.219 4.320 0.035 0.000 0.216 131 A C 1.965 179.513 177.584 -0.060 0.000 1.181 131 A CA 1.410 53.431 52.037 -0.025 0.000 0.620 131 A CB -0.978 18.012 19.000 -0.017 0.000 0.819 131 A HN 0.576 nan 8.150 nan 0.000 0.442 132 L N -1.058 120.147 121.223 -0.031 0.000 2.083 132 L HA -0.237 4.124 4.340 0.035 0.000 0.209 132 L C 2.835 179.670 176.870 -0.058 0.000 1.083 132 L CA 1.665 56.478 54.840 -0.045 0.000 0.752 132 L CB -0.482 41.563 42.059 -0.023 0.000 0.899 132 L HN 0.455 nan 8.230 nan 0.000 0.433 133 Q N 0.723 120.493 119.800 -0.050 0.000 2.050 133 Q HA -0.193 4.168 4.340 0.035 0.000 0.202 133 Q C 2.104 178.058 176.000 -0.077 0.000 0.980 133 Q CA 1.849 57.619 55.803 -0.056 0.000 0.840 133 Q CB -0.240 28.473 28.738 -0.042 0.000 0.898 133 Q HN 0.454 nan 8.270 nan 0.000 0.424 134 I N 0.541 121.050 120.570 -0.102 0.000 2.163 134 I HA -0.261 3.929 4.170 0.035 0.000 0.243 134 I C 2.060 178.047 176.117 -0.217 0.000 1.085 134 I CA 1.475 62.665 61.300 -0.182 0.000 1.347 134 I CB -0.460 37.359 38.000 -0.300 0.000 1.044 134 I HN 0.387 nan 8.210 nan 0.000 0.408 135 I N -1.264 119.191 120.570 -0.190 0.000 3.564 135 I HA 0.276 4.467 4.170 0.035 0.000 0.294 135 I C 1.317 177.372 176.117 -0.103 0.000 1.289 135 I CA 0.599 61.802 61.300 -0.161 0.000 1.325 135 I CB -0.636 37.276 38.000 -0.145 0.000 1.039 135 I HN 0.315 nan 8.210 nan 0.000 0.474 136 G N 2.145 110.893 108.800 -0.087 0.000 2.221 136 G HA2 -0.329 3.651 3.960 0.035 0.000 0.265 136 G HA3 -0.329 3.651 3.960 0.035 0.000 0.265 136 G C -0.011 174.862 174.900 -0.046 0.000 1.041 136 G CA 0.486 45.550 45.100 -0.060 0.000 0.807 136 G HN 0.610 nan 8.290 nan 0.000 0.502 137 Q N 0.076 119.848 119.800 -0.047 0.000 2.377 137 Q HA 0.578 4.938 4.340 0.035 0.000 0.249 137 Q C 1.105 177.091 176.000 -0.024 0.000 1.005 137 Q CA -0.136 55.647 55.803 -0.034 0.000 0.912 137 Q CB 0.588 29.303 28.738 -0.038 0.000 1.223 137 Q HN 0.467 nan 8.270 nan 0.000 0.459 138 K N 2.506 122.898 120.400 -0.013 0.000 2.355 138 K HA 0.237 4.578 4.320 0.035 0.000 0.198 138 K C -0.245 176.367 176.600 0.020 0.000 1.039 138 K CA -0.133 56.153 56.287 -0.003 0.000 1.075 138 K CB 0.695 33.194 32.500 -0.002 0.000 0.870 138 K HN 0.447 nan 8.250 nan 0.000 0.540 139 N N 2.242 120.958 118.700 0.026 0.000 2.895 139 N HA 0.151 4.912 4.740 0.035 0.000 0.277 139 N C -0.696 174.845 175.510 0.052 0.000 1.185 139 N CA 0.482 53.567 53.050 0.058 0.000 1.106 139 N CB 0.276 38.791 38.487 0.046 0.000 1.422 139 N HN 0.137 nan 8.380 nan 0.000 0.521 140 I N 1.488 122.082 120.570 0.040 0.000 2.493 140 I HA 0.485 4.675 4.170 0.035 0.000 0.298 140 I C 0.131 176.217 176.117 -0.052 0.000 0.998 140 I CA -0.762 60.539 61.300 0.001 0.000 1.137 140 I CB 1.884 39.874 38.000 -0.017 0.000 1.310 140 I HN 0.011 nan 8.210 nan 0.000 0.445 141 I N 5.832 126.369 120.570 -0.056 0.000 2.545 141 I HA 0.454 4.645 4.170 0.035 0.000 0.292 141 I C -0.780 175.290 176.117 -0.079 0.000 1.040 141 I CA -0.565 60.661 61.300 -0.124 0.000 1.068 141 I CB 2.450 40.408 38.000 -0.070 0.000 1.251 141 I HN 0.347 nan 8.210 nan 0.000 0.424 142 I N 4.770 125.275 120.570 -0.107 0.000 2.378 142 I HA 0.500 4.691 4.170 0.035 0.000 0.291 142 I C 0.067 176.155 176.117 -0.050 0.000 0.992 142 I CA -0.500 60.764 61.300 -0.060 0.000 1.154 142 I CB 1.860 39.814 38.000 -0.076 0.000 1.315 142 I HN 0.589 nan 8.210 nan 0.000 0.448 143 A N 6.316 129.127 122.820 -0.015 0.000 2.273 143 A HA 0.313 4.654 4.320 0.035 0.000 0.320 143 A C -0.163 177.423 177.584 0.005 0.000 1.358 143 A CA -0.440 51.594 52.037 -0.005 0.000 0.910 143 A CB 0.466 19.467 19.000 0.001 0.000 1.159 143 A HN 0.755 nan 8.150 nan 0.000 0.526 144 Q N 3.315 123.116 119.800 0.002 0.000 2.452 144 Q HA 0.083 4.444 4.340 0.035 0.000 0.230 144 Q C -0.048 175.958 176.000 0.011 0.000 1.180 144 Q CA -0.062 55.744 55.803 0.006 0.000 0.914 144 Q CB -0.011 28.740 28.738 0.022 0.000 1.408 144 Q HN 0.889 nan 8.270 nan 0.000 0.520 145 N N 2.324 121.025 118.700 0.003 0.000 2.408 145 N HA 0.050 4.811 4.740 0.035 0.000 0.260 145 N C -0.538 174.960 175.510 -0.019 0.000 1.242 145 N CA -0.138 52.911 53.050 -0.003 0.000 0.959 145 N CB 0.476 38.963 38.487 0.000 0.000 1.201 145 N HN 0.534 nan 8.380 nan 0.000 0.511 146 K N 0.537 120.932 120.400 -0.008 0.000 3.069 146 K HA -0.205 4.136 4.320 0.035 0.000 0.267 146 K C 0.653 177.255 176.600 0.004 0.000 1.082 146 K CA 0.047 56.331 56.287 -0.005 0.000 0.782 146 K CB -1.456 31.019 32.500 -0.042 0.000 1.230 146 K HN 0.506 nan 8.250 nan 0.000 0.488 147 I N 2.277 122.857 120.570 0.017 0.000 2.567 147 I HA -0.225 3.966 4.170 0.035 0.000 0.257 147 I C 2.470 178.599 176.117 0.020 0.000 1.184 147 I CA 1.856 63.167 61.300 0.019 0.000 1.451 147 I CB -0.056 37.961 38.000 0.029 0.000 1.089 147 I HN 0.316 nan 8.210 nan 0.000 0.441 148 E N 0.414 120.635 120.200 0.035 0.000 2.482 148 E HA -0.150 4.221 4.350 0.035 0.000 0.196 148 E C 1.713 178.323 176.600 0.017 0.000 1.047 148 E CA 0.948 57.364 56.400 0.027 0.000 0.869 148 E CB -0.557 29.168 29.700 0.042 0.000 0.836 148 E HN 0.549 nan 8.360 nan 0.000 0.520 149 L N 1.192 122.424 121.223 0.015 0.000 2.558 149 L HA 0.139 4.500 4.340 0.035 0.000 0.225 149 L C 0.923 177.788 176.870 -0.008 0.000 1.128 149 L CA -0.042 54.800 54.840 0.003 0.000 0.868 149 L CB 0.371 42.428 42.059 -0.004 0.000 1.006 149 L HN -0.001 nan 8.230 nan 0.000 0.454 150 V N -3.735 116.174 119.914 -0.008 0.000 2.864 150 V HA 0.515 4.655 4.120 0.035 0.000 0.314 150 V C -0.744 175.346 176.094 -0.007 0.000 1.073 150 V CA -1.249 61.045 62.300 -0.010 0.000 0.956 150 V CB 1.818 33.633 31.823 -0.013 0.000 1.023 150 V HN 0.168 nan 8.190 nan 0.000 0.435 151 D N 1.301 121.696 120.400 -0.009 0.000 2.398 151 D HA 0.183 4.843 4.640 0.035 0.000 0.247 151 D C 0.976 177.272 176.300 -0.008 0.000 1.227 151 D CA -0.186 53.808 54.000 -0.009 0.000 0.980 151 D CB 0.881 41.675 40.800 -0.010 0.000 1.106 151 D HN 0.737 nan 8.370 nan 0.000 0.493 152 K N -0.529 119.865 120.400 -0.010 0.000 2.063 152 K HA -0.269 4.072 4.320 0.035 0.000 0.208 152 K C 1.814 178.407 176.600 -0.012 0.000 1.048 152 K CA 1.543 57.822 56.287 -0.013 0.000 0.928 152 K CB -0.039 32.451 32.500 -0.017 0.000 0.713 152 K HN 0.621 nan 8.250 nan 0.000 0.442 153 E N 0.685 120.878 120.200 -0.011 0.000 2.051 153 E HA -0.210 4.160 4.350 0.035 0.000 0.192 153 E C 1.674 178.272 176.600 -0.002 0.000 0.991 153 E CA 1.374 57.769 56.400 -0.008 0.000 0.799 153 E CB 0.133 29.828 29.700 -0.008 0.000 0.748 153 E HN 0.244 nan 8.360 nan 0.000 0.449 154 K N 0.044 120.442 120.400 -0.003 0.000 2.147 154 K HA -0.100 4.241 4.320 0.035 0.000 0.205 154 K C 2.149 178.755 176.600 0.011 0.000 1.049 154 K CA 0.887 57.174 56.287 -0.000 0.000 0.936 154 K CB -0.095 32.400 32.500 -0.008 0.000 0.722 154 K HN 0.142 nan 8.250 nan 0.000 0.446 155 A N 1.528 124.356 122.820 0.012 0.000 1.902 155 A HA -0.119 4.222 4.320 0.035 0.000 0.217 155 A C 2.112 179.731 177.584 0.057 0.000 1.181 155 A CA 1.196 53.252 52.037 0.030 0.000 0.623 155 A CB -0.550 18.462 19.000 0.019 0.000 0.818 155 A HN 0.143 nan 8.150 nan 0.000 0.443 156 L N -0.997 120.241 121.223 0.025 0.000 2.109 156 L HA -0.143 4.218 4.340 0.035 0.000 0.207 156 L C 2.652 179.563 176.870 0.068 0.000 1.086 156 L CA 1.547 56.397 54.840 0.016 0.000 0.760 156 L CB -0.419 41.621 42.059 -0.032 0.000 0.910 156 L HN 0.448 nan 8.230 nan 0.000 0.437 157 E N 0.967 121.196 120.200 0.047 0.000 2.072 157 E HA -0.251 4.120 4.350 0.035 0.000 0.191 157 E C 1.830 178.469 176.600 0.066 0.000 0.985 157 E CA 1.627 58.056 56.400 0.048 0.000 0.801 157 E CB -0.196 29.517 29.700 0.022 0.000 0.750 157 E HN 0.315 nan 8.360 nan 0.000 0.452 158 N N -0.941 117.795 118.700 0.060 0.000 2.104 158 N HA -0.225 4.536 4.740 0.035 0.000 0.190 158 N C 1.813 177.374 175.510 0.086 0.000 1.024 158 N CA 1.568 54.646 53.050 0.046 0.000 0.853 158 N CB -0.508 37.994 38.487 0.025 0.000 1.008 158 N HN 0.345 nan 8.380 nan 0.000 0.424 159 Y N 0.943 121.241 120.300 -0.003 0.000 2.165 159 Y HA -0.141 4.432 4.550 0.038 0.000 0.286 159 Y C 2.238 178.147 175.900 0.015 0.000 1.155 159 Y CA 1.603 59.706 58.100 0.005 0.000 1.164 159 Y CB -0.030 38.430 38.460 -0.000 0.000 0.978 159 Y HN 0.074 nan 8.280 nan 0.000 0.513 160 R N -0.134 120.530 120.500 0.272 0.000 2.081 160 R HA -0.197 4.164 4.340 0.035 0.000 0.235 160 R C 2.238 178.595 176.300 0.094 0.000 1.131 160 R CA 1.871 58.079 56.100 0.180 0.000 0.960 160 R CB -0.426 29.946 30.300 0.121 0.000 0.856 160 R HN 0.538 nan 8.270 nan 0.000 0.436 161 Q N 0.457 120.297 119.800 0.066 0.000 2.084 161 Q HA -0.125 4.235 4.340 0.035 0.000 0.202 161 Q C 2.229 178.267 176.000 0.064 0.000 0.978 161 Q CA 1.308 57.138 55.803 0.046 0.000 0.844 161 Q CB -0.151 28.593 28.738 0.010 0.000 0.898 161 Q HN 0.385 nan 8.270 nan 0.000 0.426 162 I N 0.658 121.243 120.570 0.025 0.000 2.179 162 I HA -0.279 3.912 4.170 0.035 0.000 0.242 162 I C 2.384 178.536 176.117 0.058 0.000 1.088 162 I CA 1.014 62.345 61.300 0.052 0.000 1.357 162 I CB -0.211 37.740 38.000 -0.082 0.000 1.051 162 I HN 0.074 nan 8.210 nan 0.000 0.409 163 K N 1.191 121.565 120.400 -0.042 0.000 2.063 163 K HA -0.252 4.088 4.320 0.035 0.000 0.208 163 K C 2.011 178.625 176.600 0.025 0.000 1.048 163 K CA 1.694 57.962 56.287 -0.032 0.000 0.928 163 K CB -0.241 32.267 32.500 0.014 0.000 0.713 163 K HN 0.296 nan 8.250 nan 0.000 0.442 164 E N -1.001 119.237 120.200 0.063 0.000 2.051 164 E HA -0.210 4.161 4.350 0.035 0.000 0.192 164 E C 1.925 178.582 176.600 0.095 0.000 0.991 164 E CA 1.296 57.738 56.400 0.070 0.000 0.799 164 E CB -0.271 29.477 29.700 0.078 0.000 0.748 164 E HN 0.411 nan 8.360 nan 0.000 0.449 165 F N 1.721 121.656 119.950 -0.025 0.000 2.161 165 F HA -0.169 4.380 4.527 0.038 0.000 0.300 165 F C 2.067 177.852 175.800 -0.025 0.000 1.089 165 F CA 1.643 59.628 58.000 -0.024 0.000 1.282 165 F CB -0.049 38.934 39.000 -0.029 0.000 1.010 165 F HN 0.096 nan 8.300 nan 0.000 0.485 166 I N -1.573 118.854 120.570 -0.239 0.000 3.419 166 I HA 0.045 4.236 4.170 0.035 0.000 0.286 166 I C 0.780 176.768 176.117 -0.215 0.000 1.268 166 I CA 0.115 61.205 61.300 -0.350 0.000 1.414 166 I CB -0.937 36.949 38.000 -0.191 0.000 1.074 166 I HN 0.060 nan 8.210 nan 0.000 0.457 167 E N 2.387 122.510 120.200 -0.128 0.000 2.465 167 E HA 0.146 4.516 4.350 0.035 0.000 0.260 167 E C 1.268 177.812 176.600 -0.093 0.000 0.980 167 E CA 1.056 57.408 56.400 -0.080 0.000 0.927 167 E CB 0.289 29.966 29.700 -0.038 0.000 0.934 167 E HN 0.574 nan 8.360 nan 0.000 0.459 168 G N 3.123 111.879 108.800 -0.072 0.000 2.179 168 G HA2 -0.311 3.669 3.960 0.035 0.000 0.260 168 G HA3 -0.311 3.669 3.960 0.035 0.000 0.260 168 G C 0.401 175.250 174.900 -0.084 0.000 0.977 168 G CA 0.737 45.798 45.100 -0.065 0.000 0.641 168 G HN 0.786 nan 8.290 nan 0.000 0.533 169 T N -2.657 111.824 114.554 -0.121 0.000 2.910 169 T HA 0.639 5.009 4.350 0.035 0.000 0.279 169 T C 1.789 176.430 174.700 -0.098 0.000 0.989 169 T CA 0.686 62.706 62.100 -0.132 0.000 0.968 169 T CB 1.541 70.275 68.868 -0.224 0.000 1.135 169 T HN 1.268 nan 8.240 nan 0.000 0.562 170 V N -1.730 118.132 119.914 -0.086 0.000 3.078 170 V HA 0.220 4.361 4.120 0.035 0.000 0.265 170 V C 2.195 178.255 176.094 -0.058 0.000 1.122 170 V CA 1.295 63.559 62.300 -0.059 0.000 1.141 170 V CB -1.819 29.974 31.823 -0.050 0.000 0.735 170 V HN 0.996 nan 8.190 nan 0.000 0.498 171 A N -0.131 122.637 122.820 -0.088 0.000 2.345 171 A HA 0.225 4.566 4.320 0.035 0.000 0.225 171 A C 1.989 179.519 177.584 -0.089 0.000 1.243 171 A CA 0.503 52.490 52.037 -0.084 0.000 0.875 171 A CB -0.351 18.591 19.000 -0.098 0.000 0.929 171 A HN 0.608 nan 8.150 nan 0.000 0.502 172 E N 0.916 121.067 120.200 -0.083 0.000 2.160 172 E HA -0.214 4.157 4.350 0.035 0.000 0.195 172 E C 1.033 177.609 176.600 -0.040 0.000 0.991 172 E CA 1.650 58.010 56.400 -0.068 0.000 0.810 172 E CB -0.182 29.486 29.700 -0.053 0.000 0.742 172 E HN 0.799 nan 8.360 nan 0.000 0.466 173 N N -0.301 118.388 118.700 -0.018 0.000 2.322 173 N HA 0.150 4.911 4.740 0.035 0.000 0.194 173 N C -0.578 174.926 175.510 -0.010 0.000 1.126 173 N CA -0.219 52.843 53.050 0.020 0.000 0.845 173 N CB 0.760 39.288 38.487 0.068 0.000 0.976 173 N HN 0.059 nan 8.380 nan 0.000 0.475 174 A N 2.377 125.144 122.820 -0.088 0.000 2.388 174 A HA 0.297 4.638 4.320 0.035 0.000 0.257 174 A C -2.023 175.385 177.584 -0.293 0.000 1.095 174 A CA -1.078 50.831 52.037 -0.214 0.000 0.791 174 A CB 0.146 19.050 19.000 -0.159 0.000 1.029 174 A HN 0.038 nan 8.150 nan 0.000 0.489 175 P HA 0.409 nan 4.420 nan 0.000 0.277 175 P C -0.932 176.219 177.300 -0.249 0.000 1.240 175 P CA -0.097 62.774 63.100 -0.381 0.000 0.798 175 P CB 0.915 32.256 31.700 -0.599 0.000 0.979 176 I N 2.798 123.276 120.570 -0.154 0.000 2.354 176 I HA 0.347 4.538 4.170 0.035 0.000 0.286 176 I C 0.220 176.334 176.117 -0.005 0.000 1.007 176 I CA -0.630 60.576 61.300 -0.157 0.000 1.167 176 I CB 0.888 38.615 38.000 -0.455 0.000 1.320 176 I HN 0.092 nan 8.210 nan 0.000 0.458 177 I N 8.380 128.938 120.570 -0.019 0.000 2.328 177 I HA 0.339 4.530 4.170 0.035 0.000 0.287 177 I C -2.402 173.738 176.117 0.038 0.000 1.012 177 I CA -2.061 59.253 61.300 0.022 0.000 1.195 177 I CB 1.223 39.220 38.000 -0.005 0.000 1.350 177 I HN 0.208 nan 8.210 nan 0.000 0.464 178 P HA 0.317 nan 4.420 nan 0.000 0.276 178 P C -0.646 176.679 177.300 0.042 0.000 1.243 178 P CA 0.042 63.178 63.100 0.060 0.000 0.768 178 P CB 0.539 32.282 31.700 0.071 0.000 0.856 179 I N -1.245 119.347 120.570 0.036 0.000 3.352 179 I HA 0.728 4.918 4.170 0.035 0.000 0.316 179 I C -1.118 175.023 176.117 0.040 0.000 1.214 179 I CA -1.107 60.216 61.300 0.038 0.000 0.934 179 I CB 2.422 40.440 38.000 0.031 0.000 1.310 179 I HN 0.106 nan 8.210 nan 0.000 0.475 180 S N 1.247 116.979 115.700 0.053 0.000 2.745 180 S HA 0.696 5.186 4.470 0.035 0.000 0.283 180 S C 0.527 175.148 174.600 0.034 0.000 1.170 180 S CA 0.052 58.290 58.200 0.063 0.000 1.119 180 S CB 1.199 64.484 63.200 0.142 0.000 1.035 180 S HN 0.977 nan 8.310 nan 0.000 0.483 181 A N 4.469 127.288 122.820 -0.002 0.000 1.933 181 A HA 0.017 4.358 4.320 0.035 0.000 0.218 181 A C 1.869 179.421 177.584 -0.053 0.000 1.175 181 A CA 1.325 53.348 52.037 -0.023 0.000 0.628 181 A CB -0.577 18.404 19.000 -0.032 0.000 0.814 181 A HN 0.804 nan 8.150 nan 0.000 0.444 182 L N -0.941 120.213 121.223 -0.115 0.000 2.056 182 L HA -0.109 4.251 4.340 0.035 0.000 0.207 182 L C 1.959 178.660 176.870 -0.282 0.000 1.078 182 L CA 1.940 56.637 54.840 -0.238 0.000 0.749 182 L CB -0.555 41.271 42.059 -0.389 0.000 0.901 182 L HN 0.526 nan 8.230 nan 0.000 0.433 183 H N -0.606 118.466 119.070 0.002 0.000 2.539 183 H HA 0.341 4.918 4.556 0.035 0.000 0.269 183 H C 1.266 176.598 175.328 0.006 0.000 0.980 183 H CA 0.494 56.542 56.048 0.000 0.000 1.152 183 H CB -0.057 29.706 29.762 0.002 0.000 1.407 183 H HN 0.410 nan 8.280 nan 0.000 0.564 184 G N 1.341 110.193 108.800 0.086 0.000 2.246 184 G HA2 -0.213 3.768 3.960 0.035 0.000 0.273 184 G HA3 -0.213 3.768 3.960 0.035 0.000 0.273 184 G C 0.216 175.180 174.900 0.106 0.000 1.055 184 G CA 0.299 45.443 45.100 0.073 0.000 0.851 184 G HN 0.659 nan 8.290 nan 0.000 0.500 185 A N -0.065 122.820 122.820 0.108 0.000 2.289 185 A HA 0.724 5.065 4.320 0.035 0.000 0.298 185 A C 1.089 178.724 177.584 0.084 0.000 1.208 185 A CA 0.773 52.870 52.037 0.101 0.000 0.845 185 A CB 0.323 19.376 19.000 0.089 0.000 1.125 185 A HN 1.725 nan 8.150 nan 0.000 0.517 186 N N 1.090 119.842 118.700 0.087 0.000 2.782 186 N HA -0.155 4.606 4.740 0.035 0.000 0.251 186 N C 0.585 176.141 175.510 0.075 0.000 1.101 186 N CA 1.087 54.174 53.050 0.061 0.000 0.764 186 N CB -1.096 37.415 38.487 0.041 0.000 1.122 186 N HN 0.552 nan 8.380 nan 0.000 0.561 187 I N 0.649 121.288 120.570 0.115 0.000 2.394 187 I HA -0.208 3.983 4.170 0.035 0.000 0.251 187 I C 2.172 178.373 176.117 0.140 0.000 1.136 187 I CA 1.799 63.168 61.300 0.115 0.000 1.425 187 I CB -1.102 36.972 38.000 0.122 0.000 1.079 187 I HN 0.437 nan 8.210 nan 0.000 0.425 188 D N 1.213 121.724 120.400 0.185 0.000 2.144 188 D HA -0.142 4.519 4.640 0.035 0.000 0.199 188 D C 2.071 178.435 176.300 0.106 0.000 0.984 188 D CA 1.015 55.124 54.000 0.183 0.000 0.834 188 D CB -0.834 40.010 40.800 0.074 0.000 0.955 188 D HN 0.224 nan 8.370 nan 0.000 0.465 189 V N 0.700 120.647 119.914 0.056 0.000 2.427 189 V HA -0.186 3.955 4.120 0.035 0.000 0.248 189 V C 2.572 178.687 176.094 0.033 0.000 1.051 189 V CA 1.213 63.535 62.300 0.036 0.000 1.048 189 V CB -0.559 31.279 31.823 0.025 0.000 0.666 189 V HN 0.156 nan 8.190 nan 0.000 0.456 190 L N -0.033 121.216 121.223 0.043 0.000 2.056 190 L HA -0.059 4.302 4.340 0.035 0.000 0.207 190 L C 2.352 179.248 176.870 0.044 0.000 1.078 190 L CA 1.833 56.695 54.840 0.036 0.000 0.749 190 L CB -0.524 41.556 42.059 0.035 0.000 0.901 190 L HN 0.115 nan 8.230 nan 0.000 0.433 191 V N 0.135 120.089 119.914 0.066 0.000 2.332 191 V HA -0.297 3.844 4.120 0.035 0.000 0.248 191 V C 2.677 178.727 176.094 -0.074 0.000 1.055 191 V CA 2.011 64.351 62.300 0.068 0.000 1.038 191 V CB -0.810 31.103 31.823 0.150 0.000 0.651 191 V HN 0.521 nan 8.190 nan 0.000 0.450 192 K N 1.412 121.720 120.400 -0.153 0.000 2.063 192 K HA -0.126 4.215 4.320 0.035 0.000 0.208 192 K C 2.005 178.488 176.600 -0.195 0.000 1.048 192 K CA 1.887 57.919 56.287 -0.426 0.000 0.928 192 K CB -0.700 31.658 32.500 -0.237 0.000 0.713 192 K HN 0.382 nan 8.250 nan 0.000 0.442 193 A N 0.524 123.339 122.820 -0.009 0.000 1.969 193 A HA -0.047 4.294 4.320 0.035 0.000 0.218 193 A C 2.196 179.888 177.584 0.180 0.000 1.169 193 A CA 1.453 53.592 52.037 0.169 0.000 0.635 193 A CB -0.599 18.458 19.000 0.095 0.000 0.810 193 A HN 0.376 nan 8.150 nan 0.000 0.445 194 I N -0.461 120.151 120.570 0.069 0.000 2.286 194 I HA -0.198 3.993 4.170 0.035 0.000 0.248 194 I C 2.397 178.525 176.117 0.018 0.000 1.115 194 I CA 1.121 62.465 61.300 0.074 0.000 1.392 194 I CB -0.250 37.804 38.000 0.089 0.000 1.065 194 I HN 0.286 nan 8.210 nan 0.000 0.418 195 E N 0.673 120.830 120.200 -0.071 0.000 2.072 195 E HA -0.181 4.190 4.350 0.035 0.000 0.191 195 E C 1.661 178.195 176.600 -0.111 0.000 0.985 195 E CA 1.138 57.468 56.400 -0.116 0.000 0.801 195 E CB -0.239 29.317 29.700 -0.240 0.000 0.750 195 E HN 0.489 nan 8.360 nan 0.000 0.452 196 D N -0.755 119.576 120.400 -0.115 0.000 2.194 196 D HA -0.041 4.620 4.640 0.035 0.000 0.204 196 D C 1.321 177.361 176.300 -0.432 0.000 0.964 196 D CA 0.652 54.497 54.000 -0.259 0.000 0.846 196 D CB -0.042 40.578 40.800 -0.300 0.000 0.962 196 D HN 0.181 nan 8.370 nan 0.000 0.490 197 F N -0.245 119.676 119.950 -0.048 0.000 2.724 197 F HA 0.331 4.879 4.527 0.034 0.000 0.306 197 F C 1.098 176.881 175.800 -0.028 0.000 1.100 197 F CA -0.016 57.965 58.000 -0.032 0.000 1.255 197 F CB 0.936 39.922 39.000 -0.023 0.000 1.072 197 F HN -0.236 nan 8.300 nan 0.000 0.589 198 I N 2.861 123.492 120.570 0.102 0.000 2.905 198 I HA 0.212 4.403 4.170 0.035 0.000 0.297 198 I C -2.463 173.653 176.117 -0.001 0.000 1.358 198 I CA -1.714 59.616 61.300 0.049 0.000 0.975 198 I CB 0.374 38.404 38.000 0.051 0.000 1.857 198 I HN -0.239 nan 8.210 nan 0.000 0.612 199 P HA 0.092 nan 4.420 nan 0.000 0.274 199 P C -0.087 177.195 177.300 -0.031 0.000 1.237 199 P CA -0.008 63.069 63.100 -0.040 0.000 0.793 199 P CB 0.773 32.440 31.700 -0.055 0.000 0.977 200 T N 4.295 118.829 114.554 -0.033 0.000 2.799 200 T HA 0.189 4.559 4.350 0.035 0.000 0.296 200 T C -1.696 172.989 174.700 -0.025 0.000 0.947 200 T CA -0.538 61.544 62.100 -0.029 0.000 1.141 200 T CB -0.594 68.254 68.868 -0.032 0.000 0.891 200 T HN 0.421 nan 8.240 nan 0.000 0.533 201 P HA 0.119 nan 4.420 nan 0.000 0.269 201 P C -0.535 176.757 177.300 -0.014 0.000 1.215 201 P CA -0.504 62.587 63.100 -0.014 0.000 0.780 201 P CB 0.630 32.325 31.700 -0.007 0.000 0.898 202 K N 3.575 123.967 120.400 -0.013 0.000 2.171 202 K HA 0.217 4.558 4.320 0.035 0.000 0.274 202 K C 0.651 177.249 176.600 -0.003 0.000 1.110 202 K CA 0.075 56.355 56.287 -0.011 0.000 0.952 202 K CB 0.141 32.634 32.500 -0.011 0.000 1.309 202 K HN 0.421 nan 8.250 nan 0.000 0.414 203 R N 1.033 121.533 120.500 0.000 0.000 2.404 203 R HA 0.153 4.514 4.340 0.035 0.000 0.291 203 R C -0.028 176.284 176.300 0.020 0.000 1.025 203 R CA -0.753 55.355 56.100 0.014 0.000 0.991 203 R CB 0.948 31.263 30.300 0.026 0.000 1.053 203 R HN 0.344 nan 8.270 nan 0.000 0.479 204 D N 3.483 123.897 120.400 0.024 0.000 2.365 204 D HA 0.112 4.773 4.640 0.035 0.000 0.237 204 D C -1.694 174.632 176.300 0.043 0.000 1.190 204 D CA -2.180 51.836 54.000 0.027 0.000 0.867 204 D CB 1.407 42.219 40.800 0.021 0.000 1.050 204 D HN 0.197 nan 8.370 nan 0.000 0.491 205 P HA 0.014 nan 4.420 nan 0.000 0.231 205 P C 0.445 177.784 177.300 0.064 0.000 1.158 205 P CA 0.592 63.745 63.100 0.088 0.000 0.763 205 P CB 0.287 32.055 31.700 0.113 0.000 0.805 206 N N -1.020 117.706 118.700 0.043 0.000 2.203 206 N HA 0.070 4.830 4.740 0.035 0.000 0.207 206 N C 0.292 175.817 175.510 0.024 0.000 1.130 206 N CA -0.020 53.049 53.050 0.031 0.000 0.861 206 N CB 0.530 39.032 38.487 0.026 0.000 1.005 206 N HN 0.262 nan 8.380 nan 0.000 0.507 207 K N 1.895 122.310 120.400 0.026 0.000 2.276 207 K HA 0.192 4.533 4.320 0.035 0.000 0.259 207 K C -2.470 174.140 176.600 0.017 0.000 1.001 207 K CA -1.364 54.935 56.287 0.020 0.000 0.927 207 K CB 0.103 32.616 32.500 0.022 0.000 0.969 207 K HN -0.136 nan 8.250 nan 0.000 0.490 208 P HA -0.014 nan 4.420 nan 0.000 0.262 208 P C -2.387 174.918 177.300 0.008 0.000 1.182 208 P CA -0.724 62.382 63.100 0.009 0.000 0.761 208 P CB 0.018 31.724 31.700 0.009 0.000 0.795 209 P HA 0.134 nan 4.420 nan 0.000 0.271 209 P C -0.753 176.546 177.300 -0.001 0.000 1.218 209 P CA 0.121 63.219 63.100 -0.003 0.000 0.780 209 P CB 0.775 32.464 31.700 -0.018 0.000 0.901 210 K N 2.557 122.957 120.400 -0.000 0.000 2.588 210 K HA 0.491 4.832 4.320 0.035 0.000 0.250 210 K C -1.333 175.267 176.600 -0.001 0.000 0.972 210 K CA -0.595 55.694 56.287 0.002 0.000 0.821 210 K CB 1.509 34.015 32.500 0.010 0.000 1.249 210 K HN 0.500 nan 8.250 nan 0.000 0.442 211 M N 6.485 126.082 119.600 -0.006 0.000 2.393 211 M HA 0.433 4.933 4.480 0.035 0.000 0.316 211 M C -1.772 174.523 176.300 -0.009 0.000 1.087 211 M CA -0.863 54.430 55.300 -0.012 0.000 0.937 211 M CB 1.300 33.886 32.600 -0.024 0.000 1.668 211 M HN 0.576 nan 8.290 nan 0.000 0.438 212 L N 5.269 126.488 121.223 -0.008 0.000 2.264 212 L HA 0.439 4.799 4.340 0.035 0.000 0.289 212 L C -0.567 176.293 176.870 -0.017 0.000 1.044 212 L CA -1.040 53.797 54.840 -0.006 0.000 0.807 212 L CB 1.324 43.387 42.059 0.006 0.000 1.192 212 L HN 0.471 nan 8.230 nan 0.000 0.425 213 V N 5.364 125.265 119.914 -0.023 0.000 2.470 213 V HA 0.047 4.188 4.120 0.035 0.000 0.276 213 V C 1.083 177.153 176.094 -0.040 0.000 1.040 213 V CA 0.098 62.377 62.300 -0.036 0.000 1.008 213 V CB 1.406 33.205 31.823 -0.041 0.000 0.990 213 V HN 0.729 nan 8.190 nan 0.000 0.477 214 L N 4.369 125.566 121.223 -0.044 0.000 2.316 214 L HA 0.293 4.654 4.340 0.035 0.000 0.207 214 L C 0.947 177.766 176.870 -0.084 0.000 1.070 214 L CA 0.703 55.523 54.840 -0.033 0.000 0.820 214 L CB 0.119 42.179 42.059 0.003 0.000 0.992 214 L HN 0.547 nan 8.230 nan 0.000 0.466 215 R N -0.581 119.834 120.500 -0.143 0.000 2.739 215 R HA 0.511 4.872 4.340 0.035 0.000 0.271 215 R C -1.089 174.923 176.300 -0.480 0.000 1.010 215 R CA -0.425 55.460 56.100 -0.358 0.000 0.897 215 R CB 2.011 32.061 30.300 -0.418 0.000 1.236 215 R HN -0.004 nan 8.270 nan 0.000 0.466 216 S N 0.489 115.742 115.700 -0.746 0.000 2.548 216 S HA 0.851 5.342 4.470 0.035 0.000 0.276 216 S C -0.977 173.225 174.600 -0.664 0.000 1.129 216 S CA -0.685 57.217 58.200 -0.497 0.000 0.931 216 S CB 1.303 64.376 63.200 -0.211 0.000 1.068 216 S HN 0.366 nan 8.310 nan 0.000 0.480 217 F N 0.424 120.371 119.950 -0.005 0.000 2.824 217 F HA 0.738 5.286 4.527 0.035 0.000 0.330 217 F C -0.672 175.134 175.800 0.010 0.000 1.175 217 F CA -1.125 56.876 58.000 0.001 0.000 0.974 217 F CB 0.796 39.797 39.000 0.003 0.000 1.430 217 F HN 0.639 nan 8.300 nan 0.000 0.507 218 D N 0.080 120.639 120.400 0.263 0.000 2.389 218 D HA 0.357 5.018 4.640 0.035 0.000 0.256 218 D C 0.385 176.753 176.300 0.113 0.000 1.239 218 D CA -0.531 53.558 54.000 0.149 0.000 0.925 218 D CB 1.401 42.271 40.800 0.116 0.000 1.145 218 D HN 0.436 nan 8.370 nan 0.000 0.542 219 V N 1.199 121.160 119.914 0.077 0.000 2.970 219 V HA 0.072 4.213 4.120 0.035 0.000 0.260 219 V C 0.673 176.781 176.094 0.023 0.000 1.100 219 V CA 0.161 62.473 62.300 0.020 0.000 1.122 219 V CB -0.910 30.915 31.823 0.003 0.000 0.721 219 V HN 0.437 nan 8.190 nan 0.000 0.483 220 N N 2.709 121.432 118.700 0.038 0.000 2.454 220 N HA 0.096 4.857 4.740 0.035 0.000 0.260 220 N C -0.069 175.458 175.510 0.027 0.000 1.218 220 N CA 0.428 53.496 53.050 0.031 0.000 0.904 220 N CB 0.539 39.047 38.487 0.036 0.000 1.065 220 N HN 0.619 nan 8.380 nan 0.000 0.462 221 K N 2.693 123.104 120.400 0.018 0.000 2.237 221 K HA 0.162 4.503 4.320 0.035 0.000 0.270 221 K C -1.099 175.511 176.600 0.017 0.000 1.015 221 K CA -1.048 55.248 56.287 0.015 0.000 0.949 221 K CB 0.062 32.567 32.500 0.009 0.000 0.976 221 K HN 0.357 nan 8.250 nan 0.000 0.472 222 P HA -0.300 nan 4.420 nan 0.000 0.241 222 P C 0.325 177.634 177.300 0.016 0.000 0.841 222 P CA 1.621 64.732 63.100 0.018 0.000 1.115 222 P CB -0.464 31.244 31.700 0.014 0.000 0.725 228 K N 1.187 121.583 120.400 -0.006 0.000 3.541 228 K HA 0.094 4.435 4.320 0.035 0.000 0.139 228 K C -0.762 175.841 176.600 0.004 0.000 1.045 228 K CA -0.325 55.958 56.287 -0.007 0.000 0.839 228 K CB -0.054 32.440 32.500 -0.010 0.000 0.764 228 K HN 0.635 nan 8.250 nan 0.000 0.401 229 L N 2.070 123.296 121.223 0.005 0.000 2.462 229 L HA 0.226 4.587 4.340 0.035 0.000 0.283 229 L C -0.420 176.460 176.870 0.017 0.000 1.166 229 L CA -0.107 54.741 54.840 0.013 0.000 0.964 229 L CB 0.312 42.377 42.059 0.011 0.000 1.294 229 L HN -0.069 nan 8.230 nan 0.000 0.449 230 V N 4.630 124.558 119.914 0.023 0.000 2.607 230 V HA 0.465 4.606 4.120 0.035 0.000 0.289 230 V C 1.321 177.440 176.094 0.041 0.000 1.053 230 V CA -0.239 62.079 62.300 0.030 0.000 0.996 230 V CB 0.942 32.787 31.823 0.036 0.000 0.995 230 V HN 0.818 nan 8.190 nan 0.000 0.476 231 G N 2.775 111.599 108.800 0.041 0.000 2.716 231 G HA2 0.399 4.380 3.960 0.035 0.000 0.251 231 G HA3 0.399 4.380 3.960 0.035 0.000 0.251 231 G C 0.587 175.524 174.900 0.061 0.000 1.224 231 G CA 0.076 45.204 45.100 0.047 0.000 0.891 231 G HN 1.137 nan 8.290 nan 0.000 0.561 232 G N -1.927 106.911 108.800 0.064 0.000 2.614 232 G HA2 0.415 4.395 3.960 0.035 0.000 0.239 232 G HA3 0.415 4.395 3.960 0.035 0.000 0.239 232 G C -0.459 174.493 174.900 0.087 0.000 1.240 232 G CA -0.181 44.966 45.100 0.078 0.000 0.842 232 G HN 0.683 nan 8.290 nan 0.000 0.584 233 V N 1.865 121.856 119.914 0.129 0.000 2.555 233 V HA 0.480 4.621 4.120 0.035 0.000 0.302 233 V C 0.095 176.290 176.094 0.169 0.000 1.038 233 V CA -0.579 61.811 62.300 0.150 0.000 0.887 233 V CB 1.618 33.547 31.823 0.178 0.000 0.991 233 V HN 0.572 nan 8.190 nan 0.000 0.434 234 L N 3.471 124.759 121.223 0.108 0.000 2.329 234 L HA 0.847 5.207 4.340 0.035 0.000 0.279 234 L C 0.481 177.400 176.870 0.082 0.000 1.014 234 L CA -0.457 54.418 54.840 0.058 0.000 0.814 234 L CB 1.951 44.018 42.059 0.013 0.000 1.257 234 L HN 0.769 nan 8.230 nan 0.000 0.424 235 G N 0.803 109.648 108.800 0.075 0.000 2.478 235 G HA2 0.732 4.713 3.960 0.035 0.000 0.317 235 G HA3 0.732 4.713 3.960 0.035 0.000 0.317 235 G C -0.491 174.395 174.900 -0.022 0.000 1.259 235 G CA -0.249 44.896 45.100 0.075 0.000 0.933 235 G HN 0.858 nan 8.290 nan 0.000 0.478 236 G N -0.094 108.662 108.800 -0.073 0.000 2.490 236 G HA2 0.551 4.532 3.960 0.035 0.000 0.308 236 G HA3 0.551 4.532 3.960 0.035 0.000 0.308 236 G C -1.164 173.646 174.900 -0.149 0.000 1.286 236 G CA -0.437 44.604 45.100 -0.098 0.000 0.825 236 G HN 0.827 nan 8.290 nan 0.000 0.479 237 S N -0.166 115.475 115.700 -0.098 0.000 2.478 237 S HA 0.564 5.055 4.470 0.035 0.000 0.312 237 S C -0.173 174.409 174.600 -0.029 0.000 1.094 237 S CA -0.346 57.808 58.200 -0.076 0.000 1.081 237 S CB 1.178 64.380 63.200 0.004 0.000 1.007 237 S HN 0.475 nan 8.310 nan 0.000 0.475 238 I N 3.461 124.017 120.570 -0.024 0.000 2.352 238 I HA 0.124 4.315 4.170 0.035 0.000 0.290 238 I C 1.115 177.242 176.117 0.018 0.000 1.036 238 I CA -0.292 61.004 61.300 -0.007 0.000 1.336 238 I CB 1.115 39.109 38.000 -0.010 0.000 1.407 238 I HN 0.586 nan 8.210 nan 0.000 0.497 239 V N 2.131 122.056 119.914 0.019 0.000 3.643 239 V HA 0.268 4.409 4.120 0.035 0.000 0.280 239 V C 0.265 176.375 176.094 0.027 0.000 1.351 239 V CA 0.187 62.502 62.300 0.026 0.000 1.073 239 V CB -0.201 31.636 31.823 0.023 0.000 0.863 239 V HN 0.871 nan 8.190 nan 0.000 0.436 240 Q N -0.387 119.428 119.800 0.026 0.000 2.386 240 Q HA 0.522 4.882 4.340 0.035 0.000 0.274 240 Q C 0.125 176.143 176.000 0.029 0.000 1.011 240 Q CA 0.220 56.040 55.803 0.029 0.000 0.867 240 Q CB 1.901 30.652 28.738 0.022 0.000 1.409 240 Q HN 0.853 nan 8.270 nan 0.000 0.395 241 G N 2.659 111.484 108.800 0.041 0.000 2.552 241 G HA2 -0.309 3.671 3.960 0.035 0.000 0.265 241 G HA3 -0.309 3.671 3.960 0.035 0.000 0.265 241 G C -1.032 173.893 174.900 0.041 0.000 1.234 241 G CA 0.418 45.542 45.100 0.040 0.000 0.944 241 G HN 0.945 nan 8.290 nan 0.000 0.568 242 K N -1.578 118.812 120.400 -0.017 0.000 2.579 242 K HA 0.777 5.118 4.320 0.035 0.000 0.284 242 K C -1.232 175.281 176.600 -0.145 0.000 0.990 242 K CA -1.219 54.990 56.287 -0.130 0.000 0.880 242 K CB 1.492 33.865 32.500 -0.211 0.000 1.488 242 K HN 0.665 nan 8.250 nan 0.000 0.425 243 L N 1.183 122.278 121.223 -0.212 0.000 2.346 243 L HA 0.593 4.954 4.340 0.035 0.000 0.274 243 L C -0.728 176.041 176.870 -0.167 0.000 1.007 243 L CA -0.905 53.849 54.840 -0.145 0.000 0.818 243 L CB 2.095 44.087 42.059 -0.111 0.000 1.284 243 L HN 0.716 nan 8.230 nan 0.000 0.424 244 K N 1.545 121.884 120.400 -0.101 0.000 2.464 244 K HA 0.467 4.808 4.320 0.035 0.000 0.253 244 K C -1.119 175.456 176.600 -0.042 0.000 0.933 244 K CA -0.691 55.548 56.287 -0.080 0.000 0.801 244 K CB 2.442 34.904 32.500 -0.064 0.000 1.271 244 K HN 0.286 nan 8.250 nan 0.000 0.430 245 V N 3.094 122.992 119.914 -0.026 0.000 2.644 245 V HA 0.098 4.239 4.120 0.035 0.000 0.305 245 V C 1.416 177.506 176.094 -0.008 0.000 1.053 245 V CA 2.035 64.332 62.300 -0.005 0.000 1.186 245 V CB 0.541 32.369 31.823 0.009 0.000 0.895 245 V HN 1.172 nan 8.190 nan 0.000 0.490 246 G N 3.717 112.514 108.800 -0.004 0.000 2.234 246 G HA2 -0.189 3.792 3.960 0.035 0.000 0.235 246 G HA3 -0.189 3.792 3.960 0.035 0.000 0.235 246 G C -0.024 174.871 174.900 -0.007 0.000 0.997 246 G CA 0.025 45.122 45.100 -0.005 0.000 0.623 246 G HN 0.676 nan 8.290 nan 0.000 0.514 247 D N 1.262 121.655 120.400 -0.012 0.000 2.443 247 D HA 0.411 5.072 4.640 0.035 0.000 0.239 247 D C 0.563 176.858 176.300 -0.009 0.000 1.136 247 D CA 0.262 54.254 54.000 -0.013 0.000 0.879 247 D CB 0.946 41.733 40.800 -0.022 0.000 1.195 247 D HN 0.553 nan 8.370 nan 0.000 0.443 248 E N 2.019 122.214 120.200 -0.008 0.000 2.227 248 E HA 0.409 4.780 4.350 0.035 0.000 0.282 248 E C -0.540 176.057 176.600 -0.006 0.000 1.015 248 E CA -0.582 55.815 56.400 -0.005 0.000 0.823 248 E CB 0.550 30.248 29.700 -0.004 0.000 1.081 248 E HN 0.450 nan 8.360 nan 0.000 0.396 249 I N 0.533 121.101 120.570 -0.004 0.000 2.828 249 I HA 0.573 4.764 4.170 0.035 0.000 0.302 249 I C -0.782 175.334 176.117 -0.000 0.000 1.101 249 I CA -1.042 60.255 61.300 -0.004 0.000 1.031 249 I CB 2.061 40.057 38.000 -0.005 0.000 1.231 249 I HN 0.488 nan 8.210 nan 0.000 0.427 250 E N 4.816 125.016 120.200 0.000 0.000 2.195 250 E HA 0.664 5.035 4.350 0.035 0.000 0.271 250 E C -1.622 174.981 176.600 0.006 0.000 0.923 250 E CA -0.861 55.541 56.400 0.004 0.000 0.790 250 E CB 2.306 32.008 29.700 0.002 0.000 1.155 250 E HN 0.690 nan 8.360 nan 0.000 0.402 251 I N 3.837 124.414 120.570 0.011 0.000 2.406 251 I HA 0.472 4.663 4.170 0.035 0.000 0.290 251 I C -0.143 175.987 176.117 0.022 0.000 0.999 251 I CA -0.699 60.608 61.300 0.013 0.000 1.124 251 I CB 1.687 39.695 38.000 0.014 0.000 1.289 251 I HN 0.398 nan 8.210 nan 0.000 0.441 252 R N 5.617 126.126 120.500 0.016 0.000 2.807 252 R HA 0.397 4.758 4.340 0.035 0.000 0.276 252 R C -2.123 174.178 176.300 0.002 0.000 0.979 252 R CA -1.624 54.487 56.100 0.017 0.000 0.928 252 R CB 1.884 32.188 30.300 0.007 0.000 1.191 252 R HN 0.217 nan 8.270 nan 0.000 0.471 253 P HA -0.067 nan 4.420 nan 0.000 0.220 253 P C 0.247 177.611 177.300 0.106 0.000 1.148 253 P CA 1.175 64.271 63.100 -0.007 0.000 0.803 253 P CB 0.337 31.925 31.700 -0.186 0.000 0.782 254 G N -1.941 106.931 108.800 0.121 0.000 2.428 254 G HA2 -0.154 3.827 3.960 0.035 0.000 0.202 254 G HA3 -0.154 3.827 3.960 0.035 0.000 0.202 254 G C -0.950 174.072 174.900 0.204 0.000 1.247 254 G CA -0.574 44.614 45.100 0.145 0.000 1.020 254 G HN -0.037 nan 8.290 nan 0.000 0.529 255 V N 2.695 122.699 119.914 0.150 0.000 2.455 255 V HA 0.428 4.569 4.120 0.035 0.000 0.273 255 V C -1.607 174.540 176.094 0.089 0.000 1.045 255 V CA -0.597 61.766 62.300 0.106 0.000 0.976 255 V CB 1.153 33.014 31.823 0.064 0.000 0.993 255 V HN 0.590 nan 8.190 nan 0.000 0.475 256 P HA 0.362 nan 4.420 nan 0.000 0.275 256 P C -1.229 176.016 177.300 -0.091 0.000 1.227 256 P CA 0.080 62.951 63.100 -0.381 0.000 0.781 256 P CB 0.347 31.798 31.700 -0.415 0.000 0.906 257 Y N -1.203 118.922 120.300 -0.292 0.000 2.670 257 Y HA 0.641 5.212 4.550 0.035 0.000 0.334 257 Y C -1.027 174.778 175.900 -0.158 0.000 1.185 257 Y CA -1.341 56.659 58.100 -0.167 0.000 1.053 257 Y CB 1.277 39.669 38.460 -0.114 0.000 1.298 257 Y HN 0.210 nan 8.280 nan 0.000 0.459 258 E N 1.821 122.026 120.200 0.008 0.000 2.166 258 E HA 0.320 4.691 4.350 0.035 0.000 0.275 258 E C -1.686 174.906 176.600 -0.014 0.000 0.941 258 E CA -0.528 55.822 56.400 -0.082 0.000 0.784 258 E CB 1.919 31.598 29.700 -0.036 0.000 1.115 258 E HN 0.867 nan 8.360 nan 0.000 0.399 259 E N 3.644 123.784 120.200 -0.100 0.000 2.281 259 E HA 0.189 4.559 4.350 0.035 0.000 0.266 259 E C -1.101 175.452 176.600 -0.079 0.000 0.893 259 E CA -0.521 55.808 56.400 -0.118 0.000 0.798 259 E CB 0.481 30.135 29.700 -0.077 0.000 1.245 259 E HN 0.816 nan 8.360 nan 0.000 0.410 260 H N 2.523 121.600 119.070 0.013 0.000 2.770 260 H HA -0.244 4.333 4.556 0.034 0.000 0.309 260 H C 0.900 176.224 175.328 -0.007 0.000 1.206 260 H CA 0.845 56.896 56.048 0.005 0.000 1.147 260 H CB -1.088 28.677 29.762 0.006 0.000 1.422 260 H HN 0.990 nan 8.280 nan 0.000 0.420 261 G N -0.475 108.368 108.800 0.073 0.000 2.184 261 G HA2 -0.366 3.615 3.960 0.035 0.000 0.264 261 G HA3 -0.366 3.615 3.960 0.035 0.000 0.264 261 G C 0.383 175.287 174.900 0.007 0.000 0.975 261 G CA 0.642 45.763 45.100 0.036 0.000 0.642 261 G HN 0.614 nan 8.290 nan 0.000 0.536 262 R N -0.782 119.714 120.500 -0.008 0.000 2.892 262 R HA 0.738 5.099 4.340 0.035 0.000 0.265 262 R C 0.098 176.324 176.300 -0.123 0.000 1.025 262 R CA -1.069 55.007 56.100 -0.041 0.000 0.982 262 R CB 1.391 31.683 30.300 -0.014 0.000 1.185 262 R HN 0.184 nan 8.270 nan 0.000 0.484 263 I N 1.884 122.371 120.570 -0.138 0.000 2.395 263 I HA 0.235 4.425 4.170 0.035 0.000 0.289 263 I C 0.142 176.051 176.117 -0.346 0.000 1.023 263 I CA 0.006 61.142 61.300 -0.272 0.000 1.350 263 I CB 0.761 38.636 38.000 -0.208 0.000 1.409 263 I HN 0.309 nan 8.210 nan 0.000 0.507 264 K N 5.163 125.140 120.400 -0.704 0.000 2.395 264 K HA 0.619 4.959 4.320 0.035 0.000 0.245 264 K C -1.684 174.437 176.600 -0.798 0.000 1.017 264 K CA -0.923 54.973 56.287 -0.652 0.000 0.852 264 K CB 2.394 34.355 32.500 -0.899 0.000 1.311 264 K HN 0.250 nan 8.250 nan 0.000 0.452 265 Y N 0.371 120.573 120.300 -0.163 0.000 2.425 265 Y HA 0.275 4.847 4.550 0.036 0.000 0.344 265 Y C -0.494 175.548 175.900 0.235 0.000 0.969 265 Y CA -0.935 57.203 58.100 0.063 0.000 1.052 265 Y CB 2.062 40.533 38.460 0.019 0.000 1.215 265 Y HN 0.486 nan 8.280 nan 0.000 0.451 266 E N 4.796 125.229 120.200 0.388 0.000 2.102 266 E HA 0.457 4.828 4.350 0.035 0.000 0.263 266 E C -2.879 173.802 176.600 0.135 0.000 0.894 266 E CA -2.768 53.772 56.400 0.233 0.000 0.746 266 E CB 1.112 30.859 29.700 0.079 0.000 1.129 266 E HN 0.191 nan 8.360 nan 0.000 0.416 267 P HA 0.019 nan 4.420 nan 0.000 0.264 267 P C -0.688 176.637 177.300 0.041 0.000 1.183 267 P CA 0.347 63.485 63.100 0.064 0.000 0.763 267 P CB 0.429 32.153 31.700 0.041 0.000 0.807 268 I N 1.915 122.506 120.570 0.034 0.000 2.569 268 I HA 0.361 4.552 4.170 0.035 0.000 0.296 268 I C -0.595 175.530 176.117 0.013 0.000 1.028 268 I CA -0.366 60.946 61.300 0.020 0.000 1.082 268 I CB 1.863 39.877 38.000 0.023 0.000 1.264 268 I HN 0.167 nan 8.210 nan 0.000 0.429 269 T N 4.894 119.452 114.554 0.007 0.000 2.859 269 T HA 0.538 4.909 4.350 0.035 0.000 0.281 269 T C -0.399 174.304 174.700 0.005 0.000 1.005 269 T CA -0.272 61.830 62.100 0.004 0.000 1.025 269 T CB 1.626 70.494 68.868 0.001 0.000 0.977 269 T HN 0.738 nan 8.240 nan 0.000 0.458 270 T N 1.108 115.666 114.554 0.005 0.000 2.645 270 T HA 0.532 4.903 4.350 0.035 0.000 0.300 270 T C -1.895 172.808 174.700 0.005 0.000 1.210 270 T CA -0.681 61.423 62.100 0.007 0.000 1.034 270 T CB 1.834 70.709 68.868 0.012 0.000 1.537 270 T HN 0.642 nan 8.240 nan 0.000 0.492 271 E N 0.824 121.028 120.200 0.007 0.000 2.266 271 E HA 0.546 4.916 4.350 0.035 0.000 0.268 271 E C -0.857 175.748 176.600 0.008 0.000 0.879 271 E CA -0.719 55.684 56.400 0.004 0.000 0.762 271 E CB 1.366 31.068 29.700 0.003 0.000 1.199 271 E HN 0.554 nan 8.360 nan 0.000 0.422 272 I N 4.561 125.134 120.570 0.004 0.000 2.471 272 I HA 0.024 4.215 4.170 0.035 0.000 0.286 272 I C 0.739 176.865 176.117 0.014 0.000 1.079 272 I CA -0.116 61.189 61.300 0.009 0.000 1.398 272 I CB 1.191 39.191 38.000 -0.001 0.000 1.403 272 I HN 0.520 nan 8.210 nan 0.000 0.530 273 V N 4.164 124.093 119.914 0.026 0.000 3.085 273 V HA 0.046 4.187 4.120 0.035 0.000 0.245 273 V C 0.620 176.742 176.094 0.047 0.000 1.114 273 V CA 0.723 63.039 62.300 0.027 0.000 1.108 273 V CB 0.413 32.251 31.823 0.026 0.000 0.798 273 V HN 0.889 nan 8.190 nan 0.000 0.471 274 S N -0.601 115.148 115.700 0.083 0.000 2.596 274 S HA 0.800 5.291 4.470 0.035 0.000 0.270 274 S C -1.384 173.297 174.600 0.136 0.000 1.155 274 S CA -0.690 57.608 58.200 0.164 0.000 0.827 274 S CB 2.456 65.836 63.200 0.300 0.000 1.130 274 S HN 0.053 nan 8.310 nan 0.000 0.467 275 L N 0.864 122.182 121.223 0.159 0.000 2.505 275 L HA 0.527 4.888 4.340 0.035 0.000 0.266 275 L C -1.002 175.814 176.870 -0.091 0.000 0.954 275 L CA -0.452 54.398 54.840 0.017 0.000 0.852 275 L CB 2.316 44.369 42.059 -0.009 0.000 1.282 275 L HN 0.726 nan 8.230 nan 0.000 0.403 276 Q N 2.504 122.164 119.800 -0.233 0.000 2.333 276 Q HA 0.861 5.222 4.340 0.035 0.000 0.267 276 Q C -0.999 174.874 176.000 -0.211 0.000 1.012 276 Q CA -0.674 54.897 55.803 -0.388 0.000 0.824 276 Q CB 3.149 31.536 28.738 -0.584 0.000 1.290 276 Q HN 0.701 nan 8.270 nan 0.000 0.449 277 A N 0.437 123.161 122.820 -0.160 0.000 2.566 277 A HA 0.666 5.007 4.320 0.035 0.000 0.297 277 A C 0.316 177.866 177.584 -0.057 0.000 1.059 277 A CA 0.078 52.062 52.037 -0.088 0.000 0.691 277 A CB 1.195 20.171 19.000 -0.039 0.000 1.282 277 A HN 0.868 nan 8.150 nan 0.000 0.401 278 G N 0.200 108.980 108.800 -0.032 0.000 2.187 278 G HA2 0.196 4.176 3.960 0.035 0.000 0.261 278 G HA3 0.196 4.176 3.960 0.035 0.000 0.261 278 G C 1.752 176.642 174.900 -0.017 0.000 1.000 278 G CA 1.556 46.654 45.100 -0.003 0.000 0.718 278 G HN 3.000 nan 8.290 nan 0.000 0.519 279 G N -1.713 107.055 108.800 -0.054 0.000 2.131 279 G HA2 0.191 4.172 3.960 0.035 0.000 0.223 279 G HA3 0.191 4.172 3.960 0.035 0.000 0.223 279 G C -0.004 174.854 174.900 -0.069 0.000 0.990 279 G CA 1.130 46.196 45.100 -0.057 0.000 0.671 279 G HN 2.215 nan 8.290 nan 0.000 0.521 280 Q N -1.535 118.201 119.800 -0.107 0.000 2.647 280 Q HA 0.673 5.034 4.340 0.035 0.000 0.283 280 Q C -0.931 174.994 176.000 -0.124 0.000 0.943 280 Q CA -1.335 54.426 55.803 -0.069 0.000 0.813 280 Q CB 0.695 29.445 28.738 0.020 0.000 1.477 280 Q HN 0.166 nan 8.270 nan 0.000 0.393 281 F N 1.042 120.983 119.950 -0.014 0.000 2.471 281 F HA 0.469 5.018 4.527 0.035 0.000 0.353 281 F C 0.632 176.425 175.800 -0.011 0.000 1.113 281 F CA 0.107 58.098 58.000 -0.015 0.000 1.262 281 F CB 1.326 40.316 39.000 -0.016 0.000 1.146 281 F HN 0.487 nan 8.300 nan 0.000 0.578 282 V N -0.303 119.697 119.914 0.143 0.000 3.160 282 V HA 0.545 4.686 4.120 0.035 0.000 0.310 282 V C 0.071 176.208 176.094 0.070 0.000 1.181 282 V CA -0.838 61.514 62.300 0.085 0.000 1.047 282 V CB 2.102 33.954 31.823 0.048 0.000 1.068 282 V HN 0.612 nan 8.190 nan 0.000 0.441 283 E N 0.129 120.356 120.200 0.045 0.000 2.340 283 E HA 0.286 4.657 4.350 0.035 0.000 0.194 283 E C 0.064 176.650 176.600 -0.023 0.000 0.996 283 E CA 0.617 57.030 56.400 0.021 0.000 0.869 283 E CB 0.617 30.331 29.700 0.024 0.000 0.835 283 E HN 0.842 nan 8.360 nan 0.000 0.493 284 E N -0.414 119.755 120.200 -0.051 0.000 2.308 284 E HA 0.622 4.992 4.350 0.035 0.000 0.275 284 E C -1.378 175.019 176.600 -0.338 0.000 0.890 284 E CA -0.551 55.723 56.400 -0.211 0.000 0.754 284 E CB 2.551 32.122 29.700 -0.215 0.000 1.207 284 E HN -0.004 nan 8.360 nan 0.000 0.426 285 A N 2.392 124.909 122.820 -0.505 0.000 2.380 285 A HA 0.814 5.155 4.320 0.035 0.000 0.315 285 A C -1.664 175.540 177.584 -0.632 0.000 1.101 285 A CA -0.427 51.380 52.037 -0.385 0.000 0.771 285 A CB 0.727 19.630 19.000 -0.161 0.000 1.287 285 A HN 0.530 nan 8.150 nan 0.000 0.436 286 Y N -0.500 119.794 120.300 -0.010 0.000 2.790 286 Y HA 0.608 5.178 4.550 0.034 0.000 0.323 286 Y C -2.532 173.362 175.900 -0.010 0.000 1.230 286 Y CA -2.749 55.347 58.100 -0.006 0.000 1.121 286 Y CB 0.308 38.769 38.460 0.001 0.000 1.328 286 Y HN 0.386 nan 8.280 nan 0.000 0.514 287 P HA 0.322 nan 4.420 nan 0.000 0.267 287 P C -0.548 176.804 177.300 0.086 0.000 1.200 287 P CA 0.856 64.013 63.100 0.094 0.000 0.772 287 P CB 0.390 32.137 31.700 0.078 0.000 0.855 288 G N 0.791 109.629 108.800 0.063 0.000 3.438 288 G HA2 0.465 4.445 3.960 0.035 0.000 0.684 288 G HA3 0.465 4.445 3.960 0.035 0.000 0.684 288 G C -0.040 174.885 174.900 0.041 0.000 1.192 288 G CA -0.082 45.054 45.100 0.060 0.000 1.013 288 G HN 0.864 nan 8.290 nan 0.000 0.530 289 G N 0.175 109.021 108.800 0.077 0.000 2.804 289 G HA2 0.108 4.089 3.960 0.035 0.000 0.230 289 G HA3 0.108 4.089 3.960 0.035 0.000 0.230 289 G C 0.194 174.933 174.900 -0.268 0.000 1.386 289 G CA -0.100 45.000 45.100 0.001 0.000 0.875 289 G HN 1.573 nan 8.290 nan 0.000 0.557 290 L N -0.708 120.275 121.223 -0.401 0.000 2.357 290 L HA 0.644 5.004 4.340 0.035 0.000 0.273 290 L C 0.410 177.148 176.870 -0.220 0.000 1.080 290 L CA -1.010 53.561 54.840 -0.448 0.000 0.803 290 L CB 1.585 43.348 42.059 -0.493 0.000 1.174 290 L HN 0.463 nan 8.230 nan 0.000 0.443 291 V N 1.001 120.807 119.914 -0.180 0.000 2.531 291 V HA 0.486 4.627 4.120 0.035 0.000 0.301 291 V C 0.300 176.336 176.094 -0.096 0.000 1.034 291 V CA -0.621 61.606 62.300 -0.122 0.000 0.865 291 V CB 1.796 33.561 31.823 -0.097 0.000 0.995 291 V HN 0.868 nan 8.190 nan 0.000 0.424 292 G N 3.292 112.030 108.800 -0.102 0.000 2.329 292 G HA2 0.534 4.515 3.960 0.035 0.000 0.309 292 G HA3 0.534 4.515 3.960 0.035 0.000 0.309 292 G C -0.724 174.150 174.900 -0.044 0.000 1.110 292 G CA -0.290 44.771 45.100 -0.065 0.000 0.923 292 G HN 0.555 nan 8.290 nan 0.000 0.430 293 V N 2.847 122.760 119.914 -0.001 0.000 2.311 293 V HA 0.553 4.694 4.120 0.035 0.000 0.275 293 V C 0.988 177.107 176.094 0.042 0.000 1.022 293 V CA -0.660 61.646 62.300 0.011 0.000 0.830 293 V CB 1.098 32.921 31.823 0.000 0.000 1.012 293 V HN 0.810 nan 8.190 nan 0.000 0.452 294 G N 3.455 112.291 108.800 0.060 0.000 2.370 294 G HA2 0.554 4.535 3.960 0.035 0.000 0.272 294 G HA3 0.554 4.535 3.960 0.035 0.000 0.272 294 G C 0.186 175.119 174.900 0.055 0.000 1.208 294 G CA 0.266 45.412 45.100 0.077 0.000 0.856 294 G HN 0.775 nan 8.290 nan 0.000 0.500 295 T N -0.802 113.782 114.554 0.049 0.000 2.762 295 T HA 0.488 4.859 4.350 0.035 0.000 0.272 295 T C 0.721 175.440 174.700 0.033 0.000 0.982 295 T CA -0.848 61.273 62.100 0.035 0.000 1.013 295 T CB 1.980 70.866 68.868 0.031 0.000 1.309 295 T HN 0.291 nan 8.240 nan 0.000 0.572 296 K N -0.171 120.245 120.400 0.025 0.000 2.358 296 K HA 0.362 4.703 4.320 0.035 0.000 0.197 296 K C 0.258 176.874 176.600 0.026 0.000 1.025 296 K CA -0.202 56.098 56.287 0.023 0.000 1.104 296 K CB -0.090 32.419 32.500 0.015 0.000 0.855 296 K HN 0.429 nan 8.250 nan 0.000 0.531 297 L N 2.054 123.296 121.223 0.031 0.000 2.506 297 L HA -0.036 4.325 4.340 0.035 0.000 0.281 297 L C 0.552 177.450 176.870 0.047 0.000 1.228 297 L CA -0.145 54.716 54.840 0.036 0.000 0.850 297 L CB 0.101 42.181 42.059 0.035 0.000 1.110 297 L HN 0.127 nan 8.230 nan 0.000 0.496 298 D N 4.010 124.444 120.400 0.056 0.000 2.382 298 D HA 0.043 4.703 4.640 0.035 0.000 0.259 298 D C -1.622 174.738 176.300 0.100 0.000 1.224 298 D CA -1.717 52.330 54.000 0.078 0.000 0.894 298 D CB 1.325 42.182 40.800 0.095 0.000 1.127 298 D HN 0.173 nan 8.370 nan 0.000 0.487 299 P HA -0.207 nan 4.420 nan 0.000 0.217 299 P C 0.981 178.361 177.300 0.134 0.000 1.148 299 P CA 0.992 64.156 63.100 0.105 0.000 0.834 299 P CB -0.138 31.622 31.700 0.099 0.000 0.783 300 Y N 0.106 120.419 120.300 0.021 0.000 2.384 300 Y HA -0.134 4.437 4.550 0.035 0.000 0.289 300 Y C 1.769 177.678 175.900 0.015 0.000 1.152 300 Y CA 1.257 59.368 58.100 0.017 0.000 1.258 300 Y CB -0.852 37.615 38.460 0.011 0.000 0.979 300 Y HN -0.104 nan 8.280 nan 0.000 0.549 301 L N -0.952 120.278 121.223 0.012 0.000 2.446 301 L HA -0.014 4.347 4.340 0.035 0.000 0.219 301 L C 2.005 178.836 176.870 -0.065 0.000 1.116 301 L CA 1.320 56.122 54.840 -0.063 0.000 0.844 301 L CB -0.360 41.707 42.059 0.013 0.000 0.970 301 L HN 0.275 nan 8.230 nan 0.000 0.457 302 T N -4.582 109.953 114.554 -0.032 0.000 2.971 302 T HA 0.036 4.407 4.350 0.035 0.000 0.252 302 T C 0.891 175.563 174.700 -0.047 0.000 1.022 302 T CA -0.358 61.722 62.100 -0.034 0.000 0.980 302 T CB 0.189 69.063 68.868 0.011 0.000 1.044 302 T HN -0.018 nan 8.240 nan 0.000 0.501 303 K N 1.699 122.085 120.400 -0.024 0.000 2.550 303 K HA 0.260 4.601 4.320 0.035 0.000 0.280 303 K C 1.177 177.745 176.600 -0.052 0.000 0.987 303 K CA 1.179 57.464 56.287 -0.004 0.000 1.048 303 K CB -0.398 32.111 32.500 0.014 0.000 0.879 303 K HN 0.521 nan 8.250 nan 0.000 0.491 304 G N 4.075 112.856 108.800 -0.030 0.000 2.221 304 G HA2 -0.263 3.718 3.960 0.035 0.000 0.265 304 G HA3 -0.263 3.718 3.960 0.035 0.000 0.265 304 G C -0.115 174.719 174.900 -0.110 0.000 1.041 304 G CA 0.399 45.467 45.100 -0.054 0.000 0.807 304 G HN 1.025 nan 8.290 nan 0.000 0.502 305 D N -1.941 118.343 120.400 -0.193 0.000 2.837 305 D HA -0.206 4.455 4.640 0.035 0.000 0.230 305 D C 1.775 177.990 176.300 -0.141 0.000 1.152 305 D CA 1.193 55.056 54.000 -0.228 0.000 0.736 305 D CB -1.173 39.499 40.800 -0.213 0.000 1.084 305 D HN 0.568 nan 8.370 nan 0.000 0.429 306 L N -0.686 120.466 121.223 -0.118 0.000 2.265 306 L HA -0.080 4.281 4.340 0.035 0.000 0.215 306 L C 2.393 179.227 176.870 -0.059 0.000 1.117 306 L CA 1.051 55.841 54.840 -0.084 0.000 0.782 306 L CB -0.196 41.804 42.059 -0.099 0.000 0.914 306 L HN 0.179 nan 8.230 nan 0.000 0.441 307 M N -0.815 118.739 119.600 -0.076 0.000 2.419 307 M HA 0.214 4.714 4.480 0.035 0.000 0.252 307 M C 0.720 176.981 176.300 -0.066 0.000 1.143 307 M CA -0.327 54.942 55.300 -0.052 0.000 0.985 307 M CB 0.251 32.825 32.600 -0.042 0.000 1.489 307 M HN 0.093 nan 8.290 nan 0.000 0.484 308 A N 0.571 123.336 122.820 -0.091 0.000 2.498 308 A HA 0.445 4.786 4.320 0.035 0.000 0.239 308 A C 1.408 178.957 177.584 -0.058 0.000 1.068 308 A CA 1.024 53.007 52.037 -0.090 0.000 0.766 308 A CB -0.291 18.648 19.000 -0.103 0.000 1.003 308 A HN 0.814 nan 8.150 nan 0.000 0.497 309 G N 1.777 110.547 108.800 -0.049 0.000 2.268 309 G HA2 -0.258 3.723 3.960 0.035 0.000 0.240 309 G HA3 -0.258 3.723 3.960 0.035 0.000 0.240 309 G C 0.409 175.288 174.900 -0.035 0.000 1.010 309 G CA 0.341 45.416 45.100 -0.042 0.000 0.618 309 G HN 0.881 nan 8.290 nan 0.000 0.516 310 N N -0.281 118.401 118.700 -0.031 0.000 2.317 310 N HA 0.419 5.180 4.740 0.035 0.000 0.245 310 N C -0.341 175.160 175.510 -0.015 0.000 1.294 310 N CA 0.599 53.637 53.050 -0.020 0.000 0.924 310 N CB 1.181 39.661 38.487 -0.011 0.000 1.186 310 N HN 0.116 nan 8.380 nan 0.000 0.495 311 V N 1.527 121.437 119.914 -0.006 0.000 2.604 311 V HA 0.338 4.479 4.120 0.035 0.000 0.305 311 V C -0.066 176.028 176.094 -0.000 0.000 1.043 311 V CA -0.700 61.600 62.300 -0.001 0.000 0.888 311 V CB 1.924 33.752 31.823 0.008 0.000 0.995 311 V HN 0.282 nan 8.190 nan 0.000 0.429 312 V N 3.367 123.279 119.914 -0.003 0.000 2.581 312 V HA 1.003 5.144 4.120 0.035 0.000 0.303 312 V C 0.564 176.655 176.094 -0.004 0.000 1.041 312 V CA 0.247 62.544 62.300 -0.004 0.000 0.907 312 V CB 1.538 33.355 31.823 -0.010 0.000 0.994 312 V HN 1.102 nan 8.190 nan 0.000 0.442 313 G N 3.175 111.973 108.800 -0.003 0.000 2.606 313 G HA2 0.466 4.447 3.960 0.035 0.000 0.300 313 G HA3 0.466 4.447 3.960 0.035 0.000 0.300 313 G C -1.574 173.323 174.900 -0.005 0.000 1.360 313 G CA -0.904 44.194 45.100 -0.004 0.000 0.783 313 G HN 0.513 nan 8.290 nan 0.000 0.484 314 K N 0.863 121.260 120.400 -0.005 0.000 2.218 314 K HA 0.390 4.730 4.320 0.035 0.000 0.276 314 K C -2.357 174.241 176.600 -0.004 0.000 1.022 314 K CA -1.372 54.912 56.287 -0.005 0.000 0.946 314 K CB 1.310 33.807 32.500 -0.006 0.000 1.000 314 K HN 0.112 nan 8.250 nan 0.000 0.468 315 P HA -0.144 nan 4.420 nan 0.000 0.261 315 P C 0.464 177.761 177.300 -0.005 0.000 1.165 315 P CA 1.195 64.293 63.100 -0.004 0.000 0.759 315 P CB 0.327 32.024 31.700 -0.004 0.000 0.772 316 G N 2.661 111.457 108.800 -0.006 0.000 2.168 316 G HA2 -0.309 3.672 3.960 0.035 0.000 0.263 316 G HA3 -0.309 3.672 3.960 0.035 0.000 0.263 316 G C 0.370 175.266 174.900 -0.006 0.000 0.977 316 G CA 0.127 45.222 45.100 -0.008 0.000 0.659 316 G HN 0.590 nan 8.290 nan 0.000 0.533 317 K N -0.587 119.811 120.400 -0.004 0.000 3.123 317 K HA 0.494 4.834 4.320 0.035 0.000 0.209 317 K C -0.416 176.185 176.600 0.002 0.000 1.132 317 K CA -0.390 55.896 56.287 -0.001 0.000 0.992 317 K CB 0.748 33.248 32.500 0.001 0.000 0.773 317 K HN 0.197 nan 8.250 nan 0.000 0.458 318 L N 0.753 121.976 121.223 -0.000 0.000 2.322 318 L HA 0.517 4.878 4.340 0.035 0.000 0.269 318 L C -2.311 174.563 176.870 0.007 0.000 1.012 318 L CA -2.052 52.791 54.840 0.004 0.000 0.815 318 L CB 0.919 42.979 42.059 0.001 0.000 1.295 318 L HN -0.014 nan 8.230 nan 0.000 0.438 319 P HA 0.253 nan 4.420 nan 0.000 0.273 319 P C -2.590 174.716 177.300 0.010 0.000 1.250 319 P CA -0.954 62.174 63.100 0.047 0.000 0.793 319 P CB -0.093 31.660 31.700 0.090 0.000 1.011 320 P HA 0.104 nan 4.420 nan 0.000 0.272 320 P C -0.897 176.267 177.300 -0.227 0.000 1.240 320 P CA -0.009 62.959 63.100 -0.220 0.000 0.791 320 P CB 0.392 31.808 31.700 -0.474 0.000 0.978 321 V N 1.173 120.899 119.914 -0.312 0.000 2.435 321 V HA 0.372 4.512 4.120 0.035 0.000 0.290 321 V C -0.804 175.112 176.094 -0.296 0.000 1.030 321 V CA -0.242 61.959 62.300 -0.165 0.000 0.881 321 V CB 0.825 32.591 31.823 -0.094 0.000 0.983 321 V HN 0.537 nan 8.190 nan 0.000 0.445 322 W N 2.180 123.448 121.300 -0.053 0.000 2.632 322 W HA 0.565 5.249 4.660 0.040 0.000 0.328 322 W C 0.665 177.148 176.519 -0.060 0.000 1.044 322 W CA -0.783 56.535 57.345 -0.045 0.000 1.225 322 W CB 1.156 30.592 29.460 -0.039 0.000 1.396 322 W HN 0.477 nan 8.180 nan 0.000 0.499 323 D N 0.680 121.183 120.400 0.173 0.000 2.366 323 D HA 0.018 4.678 4.640 0.035 0.000 0.205 323 D C 0.268 176.625 176.300 0.096 0.000 1.022 323 D CA 0.792 54.845 54.000 0.088 0.000 0.868 323 D CB 0.648 41.482 40.800 0.057 0.000 0.953 323 D HN 0.259 nan 8.370 nan 0.000 0.514 324 S N -0.419 115.373 115.700 0.154 0.000 2.550 324 S HA 0.658 5.149 4.470 0.035 0.000 0.270 324 S C -1.062 173.608 174.600 0.117 0.000 1.145 324 S CA -0.938 57.323 58.200 0.101 0.000 0.852 324 S CB 1.913 65.162 63.200 0.081 0.000 1.119 324 S HN -0.018 nan 8.310 nan 0.000 0.465 325 L N 1.347 122.568 121.223 -0.003 0.000 2.370 325 L HA 0.662 5.023 4.340 0.035 0.000 0.266 325 L C -0.104 176.707 176.870 -0.099 0.000 1.002 325 L CA -0.854 53.911 54.840 -0.125 0.000 0.818 325 L CB 2.225 44.144 42.059 -0.232 0.000 1.325 325 L HN 0.813 nan 8.230 nan 0.000 0.418 326 R N 3.014 123.436 120.500 -0.130 0.000 2.265 326 R HA 0.678 5.038 4.340 0.035 0.000 0.328 326 R C -1.663 174.560 176.300 -0.127 0.000 0.969 326 R CA -0.439 55.610 56.100 -0.085 0.000 0.832 326 R CB 0.743 31.019 30.300 -0.040 0.000 1.139 326 R HN 0.592 nan 8.270 nan 0.000 0.457 327 L N 3.414 124.572 121.223 -0.108 0.000 2.341 327 L HA 0.401 4.762 4.340 0.035 0.000 0.278 327 L C -0.098 176.705 176.870 -0.112 0.000 1.005 327 L CA -0.758 54.014 54.840 -0.113 0.000 0.818 327 L CB 2.006 44.000 42.059 -0.108 0.000 1.259 327 L HN 0.637 nan 8.230 nan 0.000 0.418 328 E N 2.762 122.898 120.200 -0.107 0.000 2.129 328 E HA 0.297 4.667 4.350 0.035 0.000 0.283 328 E C -1.173 175.266 176.600 -0.268 0.000 1.080 328 E CA -0.541 55.763 56.400 -0.160 0.000 0.867 328 E CB 1.120 30.771 29.700 -0.082 0.000 1.056 328 E HN 0.318 nan 8.360 nan 0.000 0.404 329 V N 5.791 125.493 119.914 -0.354 0.000 2.509 329 V HA 0.200 4.340 4.120 0.035 0.000 0.284 329 V C -0.153 175.543 176.094 -0.663 0.000 1.047 329 V CA -0.502 61.561 62.300 -0.394 0.000 0.952 329 V CB 1.284 32.966 31.823 -0.234 0.000 0.988 329 V HN 0.676 nan 8.190 nan 0.000 0.469 330 H N 5.220 124.007 119.070 -0.471 0.000 2.860 330 H HA 0.454 5.033 4.556 0.039 0.000 0.312 330 H C -0.686 174.391 175.328 -0.418 0.000 0.995 330 H CA -0.415 55.318 56.048 -0.525 0.000 1.311 330 H CB 1.592 30.772 29.762 -0.969 0.000 1.478 330 H HN 0.453 nan 8.280 nan 0.000 0.508 331 L N 3.466 124.616 121.223 -0.121 0.000 2.399 331 L HA 0.320 4.681 4.340 0.035 0.000 0.266 331 L C 0.484 177.360 176.870 0.011 0.000 1.114 331 L CA -0.721 54.088 54.840 -0.052 0.000 0.804 331 L CB 1.107 43.143 42.059 -0.039 0.000 1.146 331 L HN 0.287 nan 8.230 nan 0.000 0.451 332 L N 1.778 123.028 121.223 0.045 0.000 2.375 332 L HA 0.192 4.553 4.340 0.035 0.000 0.271 332 L C 0.698 177.600 176.870 0.055 0.000 1.107 332 L CA -0.342 54.542 54.840 0.074 0.000 0.806 332 L CB 0.760 42.874 42.059 0.092 0.000 1.146 332 L HN 0.667 nan 8.230 nan 0.000 0.447 333 E N 3.335 123.570 120.200 0.058 0.000 2.127 333 E HA 0.157 4.528 4.350 0.035 0.000 0.262 333 E C -0.111 176.520 176.600 0.051 0.000 1.144 333 E CA -0.653 55.774 56.400 0.046 0.000 1.144 333 E CB 0.339 30.064 29.700 0.043 0.000 1.297 333 E HN 0.413 nan 8.360 nan 0.000 0.469 334 R N 1.430 121.961 120.500 0.051 0.000 2.481 334 R HA -0.069 4.292 4.340 0.035 0.000 0.291 334 R C 0.971 177.298 176.300 0.046 0.000 0.934 334 R CA 0.786 56.919 56.100 0.055 0.000 1.116 334 R CB 0.664 30.994 30.300 0.049 0.000 0.895 334 R HN 0.612 nan 8.270 nan 0.000 0.410 335 V N 1.169 121.114 119.914 0.050 0.000 3.480 335 V HA 0.189 4.330 4.120 0.035 0.000 0.263 335 V C 0.555 176.662 176.094 0.023 0.000 1.442 335 V CA -0.126 62.194 62.300 0.034 0.000 1.053 335 V CB 0.460 32.303 31.823 0.033 0.000 0.846 335 V HN 0.319 nan 8.190 nan 0.000 0.440 340 Q N 1.162 120.965 119.800 0.004 0.000 1.918 340 Q HA -0.352 4.009 4.340 0.035 0.000 0.390 340 Q C 0.587 176.592 176.000 0.008 0.000 0.761 340 Q CA 3.365 59.170 55.803 0.004 0.000 0.885 340 Q CB -1.230 27.509 28.738 0.002 0.000 3.219 340 Q HN 2.076 nan 8.270 nan 0.000 0.778 341 E N 0.931 121.134 120.200 0.005 0.000 2.282 341 E HA -0.265 4.105 4.350 0.035 0.000 0.228 341 E C 0.861 177.469 176.600 0.013 0.000 1.314 341 E CA 1.193 57.596 56.400 0.006 0.000 0.716 341 E CB -1.574 28.128 29.700 0.004 0.000 1.167 341 E HN 0.386 nan 8.360 nan 0.000 0.372 342 L N 0.540 121.771 121.223 0.014 0.000 2.027 342 L HA -0.037 4.324 4.340 0.035 0.000 0.206 342 L C 1.270 178.152 176.870 0.020 0.000 1.074 342 L CA 1.712 56.564 54.840 0.020 0.000 0.745 342 L CB -0.367 41.703 42.059 0.019 0.000 0.898 342 L HN 0.095 nan 8.230 nan 0.000 0.433 343 K N 1.009 121.418 120.400 0.014 0.000 2.402 343 K HA 0.087 4.427 4.320 0.035 0.000 0.279 343 K C -0.609 175.998 176.600 0.012 0.000 1.082 343 K CA -0.150 56.145 56.287 0.012 0.000 1.080 343 K CB 0.296 32.801 32.500 0.007 0.000 0.899 343 K HN -0.102 nan 8.250 nan 0.000 0.469 344 V N 5.427 125.349 119.914 0.014 0.000 2.389 344 V HA -0.009 4.132 4.120 0.035 0.000 0.264 344 V C 0.497 176.595 176.094 0.006 0.000 1.049 344 V CA -0.442 61.866 62.300 0.013 0.000 0.932 344 V CB 0.384 32.218 31.823 0.017 0.000 1.011 344 V HN 0.640 nan 8.190 nan 0.000 0.475 345 E N 5.948 126.150 120.200 0.004 0.000 2.398 345 E HA 0.197 4.568 4.350 0.035 0.000 0.263 345 E C -2.217 174.380 176.600 -0.003 0.000 1.046 345 E CA -1.849 54.550 56.400 -0.001 0.000 0.908 345 E CB 0.063 29.762 29.700 -0.002 0.000 0.963 345 E HN 0.427 nan 8.360 nan 0.000 0.431 346 P HA 0.054 nan 4.420 nan 0.000 0.267 346 P C -0.068 177.225 177.300 -0.011 0.000 1.200 346 P CA 0.134 63.226 63.100 -0.014 0.000 0.772 346 P CB 0.405 32.096 31.700 -0.016 0.000 0.855 347 I N 2.486 123.047 120.570 -0.016 0.000 2.496 347 I HA 0.075 4.265 4.170 0.035 0.000 0.285 347 I C 0.950 177.062 176.117 -0.009 0.000 1.080 347 I CA 0.216 61.511 61.300 -0.009 0.000 1.404 347 I CB 0.173 38.164 38.000 -0.016 0.000 1.403 347 I HN 0.188 nan 8.210 nan 0.000 0.539 348 K N 5.848 126.247 120.400 -0.002 0.000 2.156 348 K HA 0.463 4.804 4.320 0.035 0.000 0.250 348 K C -0.064 176.537 176.600 0.000 0.000 0.955 348 K CA -1.056 55.230 56.287 -0.003 0.000 0.855 348 K CB 1.470 33.969 32.500 -0.002 0.000 1.101 348 K HN 0.442 nan 8.250 nan 0.000 0.434 349 R N 1.896 122.395 120.500 -0.002 0.000 2.623 349 R HA -0.057 4.304 4.340 0.035 0.000 0.271 349 R C -0.116 176.187 176.300 0.006 0.000 1.043 349 R CA 1.186 57.287 56.100 0.001 0.000 1.083 349 R CB 0.211 30.510 30.300 -0.001 0.000 0.974 349 R HN 0.742 nan 8.270 nan 0.000 0.436 350 K N -0.098 120.308 120.400 0.010 0.000 3.548 350 K HA -0.223 4.118 4.320 0.035 0.000 0.296 350 K C -0.108 176.505 176.600 0.022 0.000 1.324 350 K CA 1.444 57.740 56.287 0.015 0.000 0.976 350 K CB -0.746 31.760 32.500 0.010 0.000 1.294 350 K HN 0.719 nan 8.250 nan 0.000 0.464 351 E N 1.379 121.594 120.200 0.024 0.000 2.383 351 E HA 0.226 4.597 4.350 0.035 0.000 0.264 351 E C -0.750 175.887 176.600 0.062 0.000 1.050 351 E CA -0.280 56.143 56.400 0.038 0.000 0.896 351 E CB 0.923 30.644 29.700 0.036 0.000 0.982 351 E HN 0.044 nan 8.360 nan 0.000 0.424 352 V N 6.216 126.187 119.914 0.096 0.000 2.347 352 V HA 0.281 4.421 4.120 0.035 0.000 0.280 352 V C 0.036 176.288 176.094 0.264 0.000 1.021 352 V CA -0.408 61.981 62.300 0.147 0.000 0.847 352 V CB 0.728 32.648 31.823 0.163 0.000 0.990 352 V HN 0.565 nan 8.190 nan 0.000 0.444 353 L N 4.777 126.110 121.223 0.184 0.000 2.331 353 L HA 0.655 5.016 4.340 0.035 0.000 0.268 353 L C -0.675 176.123 176.870 -0.119 0.000 1.015 353 L CA -0.986 53.961 54.840 0.179 0.000 0.807 353 L CB 1.791 43.896 42.059 0.077 0.000 1.293 353 L HN 0.411 nan 8.230 nan 0.000 0.451 354 L N 1.992 122.953 121.223 -0.436 0.000 2.313 354 L HA 0.569 4.930 4.340 0.035 0.000 0.283 354 L C -1.045 175.608 176.870 -0.363 0.000 1.013 354 L CA -0.002 54.388 54.840 -0.751 0.000 0.816 354 L CB 1.152 42.260 42.059 -1.586 0.000 1.236 354 L HN 0.348 nan 8.230 nan 0.000 0.419 355 L N 5.216 126.279 121.223 -0.268 0.000 2.346 355 L HA 0.593 4.954 4.340 0.035 0.000 0.276 355 L C -0.400 176.377 176.870 -0.155 0.000 1.006 355 L CA -0.605 54.135 54.840 -0.167 0.000 0.817 355 L CB 1.717 43.701 42.059 -0.126 0.000 1.272 355 L HN 0.591 nan 8.230 nan 0.000 0.421 356 N N 2.167 120.797 118.700 -0.116 0.000 2.399 356 N HA 0.469 5.230 4.740 0.035 0.000 0.280 356 N C -1.628 173.838 175.510 -0.072 0.000 1.008 356 N CA -0.204 52.788 53.050 -0.096 0.000 0.894 356 N CB 3.271 41.705 38.487 -0.088 0.000 1.273 356 N HN 0.237 nan 8.380 nan 0.000 0.486 357 V N 2.110 121.983 119.914 -0.067 0.000 2.524 357 V HA 0.633 4.774 4.120 0.035 0.000 0.297 357 V C 0.674 176.742 176.094 -0.042 0.000 1.035 357 V CA 0.550 62.816 62.300 -0.056 0.000 0.867 357 V CB 0.651 32.432 31.823 -0.070 0.000 1.004 357 V HN 0.961 nan 8.190 nan 0.000 0.426 358 G N 5.617 114.397 108.800 -0.032 0.000 2.556 358 G HA2 -0.337 3.643 3.960 0.035 0.000 0.283 358 G HA3 -0.337 3.643 3.960 0.035 0.000 0.283 358 G C 0.861 175.750 174.900 -0.019 0.000 1.177 358 G CA 1.044 46.133 45.100 -0.018 0.000 0.978 358 G HN 1.954 nan 8.290 nan 0.000 0.554 359 T N -0.846 113.699 114.554 -0.015 0.000 3.069 359 T HA 0.681 5.052 4.350 0.035 0.000 0.252 359 T C 0.924 175.603 174.700 -0.034 0.000 1.053 359 T CA 1.366 63.456 62.100 -0.016 0.000 0.964 359 T CB 0.294 69.159 68.868 -0.006 0.000 1.005 359 T HN 1.926 nan 8.240 nan 0.000 0.532 360 A N 1.620 124.415 122.820 -0.042 0.000 2.340 360 A HA 0.744 5.084 4.320 0.035 0.000 0.268 360 A C 0.215 177.755 177.584 -0.073 0.000 1.100 360 A CA -0.864 51.139 52.037 -0.056 0.000 0.803 360 A CB 0.521 19.488 19.000 -0.055 0.000 1.043 360 A HN 0.524 nan 8.150 nan 0.000 0.488 361 R N 0.586 121.035 120.500 -0.085 0.000 2.538 361 R HA 0.603 4.964 4.340 0.035 0.000 0.292 361 R C -1.321 174.908 176.300 -0.119 0.000 1.008 361 R CA -0.004 56.028 56.100 -0.113 0.000 0.896 361 R CB 1.884 32.116 30.300 -0.113 0.000 1.187 361 R HN 0.858 nan 8.270 nan 0.000 0.440 362 T N 3.616 118.082 114.554 -0.146 0.000 2.942 362 T HA 0.360 4.731 4.350 0.035 0.000 0.327 362 T C -0.716 173.884 174.700 -0.167 0.000 1.360 362 T CA -0.631 61.391 62.100 -0.131 0.000 1.055 362 T CB 1.258 70.067 68.868 -0.097 0.000 1.261 362 T HN 0.528 nan 8.240 nan 0.000 0.485 363 M N 2.078 121.596 119.600 -0.136 0.000 2.247 363 M HA 0.596 5.096 4.480 0.035 0.000 0.326 363 M C 0.723 176.983 176.300 -0.067 0.000 1.134 363 M CA -0.102 55.121 55.300 -0.129 0.000 1.136 363 M CB 1.108 33.685 32.600 -0.038 0.000 1.454 363 M HN 0.799 nan 8.290 nan 0.000 0.467 364 G N 1.460 110.237 108.800 -0.039 0.000 2.719 364 G HA2 0.591 4.571 3.960 0.035 0.000 0.298 364 G HA3 0.591 4.571 3.960 0.035 0.000 0.298 364 G C -2.372 172.537 174.900 0.015 0.000 1.411 364 G CA -0.627 44.462 45.100 -0.018 0.000 0.991 364 G HN 0.583 nan 8.290 nan 0.000 0.509 365 L N 2.594 123.827 121.223 0.017 0.000 2.272 365 L HA 0.601 4.962 4.340 0.035 0.000 0.289 365 L C 0.030 176.909 176.870 0.015 0.000 1.032 365 L CA -0.634 54.221 54.840 0.025 0.000 0.810 365 L CB 1.595 43.669 42.059 0.025 0.000 1.205 365 L HN 0.294 nan 8.230 nan 0.000 0.422 366 V N 5.035 124.959 119.914 0.016 0.000 2.450 366 V HA 0.116 4.256 4.120 0.035 0.000 0.281 366 V C 1.361 177.459 176.094 0.006 0.000 1.019 366 V CA 0.779 63.083 62.300 0.006 0.000 1.062 366 V CB 0.446 32.273 31.823 0.005 0.000 0.979 366 V HN 0.996 nan 8.190 nan 0.000 0.477 367 T N 0.897 115.453 114.554 0.003 0.000 3.022 367 T HA 0.420 4.791 4.350 0.035 0.000 0.250 367 T C 0.652 175.353 174.700 0.001 0.000 1.060 367 T CA 0.419 62.522 62.100 0.005 0.000 1.013 367 T CB 0.571 69.444 68.868 0.009 0.000 0.982 367 T HN 0.946 nan 8.240 nan 0.000 0.508 368 G N 0.582 109.380 108.800 -0.004 0.000 2.703 368 G HA2 0.585 4.566 3.960 0.035 0.000 0.294 368 G HA3 0.585 4.566 3.960 0.035 0.000 0.294 368 G C -1.945 172.947 174.900 -0.014 0.000 1.451 368 G CA -0.991 44.105 45.100 -0.007 0.000 0.869 368 G HN 0.308 nan 8.290 nan 0.000 0.516 369 L N 0.513 121.726 121.223 -0.016 0.000 2.342 369 L HA 0.901 5.262 4.340 0.035 0.000 0.271 369 L C 0.727 177.581 176.870 -0.025 0.000 1.008 369 L CA -0.742 54.083 54.840 -0.024 0.000 0.818 369 L CB 2.219 44.265 42.059 -0.022 0.000 1.296 369 L HN 0.833 nan 8.230 nan 0.000 0.427 370 G N 0.517 109.296 108.800 -0.035 0.000 2.866 370 G HA2 0.331 4.312 3.960 0.035 0.000 0.289 370 G HA3 0.331 4.312 3.960 0.035 0.000 0.289 370 G C -1.581 173.293 174.900 -0.044 0.000 1.396 370 G CA -0.711 44.369 45.100 -0.034 0.000 0.848 370 G HN 0.447 nan 8.290 nan 0.000 0.515 371 K N 0.986 121.361 120.400 -0.042 0.000 2.351 371 K HA 0.166 4.507 4.320 0.035 0.000 0.287 371 K C -0.443 176.113 176.600 -0.073 0.000 1.068 371 K CA 0.215 56.473 56.287 -0.049 0.000 0.998 371 K CB -0.066 32.412 32.500 -0.037 0.000 0.968 371 K HN 0.424 nan 8.250 nan 0.000 0.464 372 D N 2.254 122.599 120.400 -0.091 0.000 2.751 372 D HA -0.220 4.441 4.640 0.035 0.000 0.233 372 D C -0.487 175.717 176.300 -0.159 0.000 1.149 372 D CA 1.463 55.377 54.000 -0.143 0.000 0.682 372 D CB -0.578 40.120 40.800 -0.171 0.000 1.068 372 D HN 0.837 nan 8.370 nan 0.000 0.429 373 E N 0.023 120.155 120.200 -0.114 0.000 2.392 373 E HA 0.589 4.960 4.350 0.035 0.000 0.279 373 E C -0.900 175.654 176.600 -0.077 0.000 0.964 373 E CA -0.981 55.358 56.400 -0.102 0.000 0.777 373 E CB 2.244 31.896 29.700 -0.080 0.000 1.249 373 E HN 0.226 nan 8.360 nan 0.000 0.449 374 I N -0.901 119.625 120.570 -0.073 0.000 2.865 374 I HA 0.620 4.811 4.170 0.035 0.000 0.302 374 I C -0.984 175.105 176.117 -0.048 0.000 1.140 374 I CA -0.920 60.347 61.300 -0.054 0.000 1.021 374 I CB 2.389 40.359 38.000 -0.051 0.000 1.233 374 I HN 0.332 nan 8.210 nan 0.000 0.427 375 E N 3.424 123.605 120.200 -0.032 0.000 2.171 375 E HA 0.630 5.001 4.350 0.035 0.000 0.271 375 E C -1.431 175.158 176.600 -0.018 0.000 0.916 375 E CA -0.600 55.786 56.400 -0.023 0.000 0.774 375 E CB 2.770 32.465 29.700 -0.008 0.000 1.128 375 E HN 0.528 nan 8.360 nan 0.000 0.403 376 V N 3.304 123.205 119.914 -0.021 0.000 2.577 376 V HA 0.229 4.370 4.120 0.035 0.000 0.303 376 V C -0.215 175.877 176.094 -0.003 0.000 1.042 376 V CA -1.051 61.240 62.300 -0.015 0.000 0.872 376 V CB 2.087 33.892 31.823 -0.031 0.000 0.998 376 V HN 0.421 nan 8.190 nan 0.000 0.423 377 K N 4.953 125.357 120.400 0.006 0.000 2.276 377 K HA 0.540 4.881 4.320 0.035 0.000 0.285 377 K C -0.808 175.797 176.600 0.008 0.000 1.062 377 K CA -0.058 56.238 56.287 0.015 0.000 0.918 377 K CB 0.447 32.959 32.500 0.019 0.000 1.055 377 K HN 0.625 nan 8.250 nan 0.000 0.477 378 L N 4.758 125.986 121.223 0.008 0.000 2.350 378 L HA 0.242 4.603 4.340 0.035 0.000 0.275 378 L C 1.620 178.489 176.870 -0.002 0.000 1.099 378 L CA -0.358 54.477 54.840 -0.008 0.000 0.808 378 L CB 1.365 43.414 42.059 -0.016 0.000 1.149 378 L HN 0.810 nan 8.230 nan 0.000 0.442 379 Q N 2.390 122.185 119.800 -0.008 0.000 2.083 379 Q HA -0.034 4.327 4.340 0.035 0.000 0.198 379 Q C 0.074 176.081 176.000 0.012 0.000 0.969 379 Q CA 1.059 56.867 55.803 0.009 0.000 0.838 379 Q CB 0.463 29.204 28.738 0.005 0.000 0.900 379 Q HN 0.468 nan 8.270 nan 0.000 0.436 380 I N 2.021 122.572 120.570 -0.032 0.000 2.466 380 I HA 0.404 4.595 4.170 0.035 0.000 0.289 380 I C -2.383 173.629 176.117 -0.175 0.000 1.026 380 I CA -2.866 58.377 61.300 -0.095 0.000 1.078 380 I CB 1.279 39.228 38.000 -0.084 0.000 1.249 380 I HN -0.009 nan 8.210 nan 0.000 0.429 381 P HA 0.145 nan 4.420 nan 0.000 0.269 381 P C -0.609 176.582 177.300 -0.181 0.000 1.217 381 P CA -0.023 62.949 63.100 -0.213 0.000 0.783 381 P CB 0.652 32.174 31.700 -0.295 0.000 0.898 382 V N -0.942 118.952 119.914 -0.033 0.000 2.914 382 V HA 0.564 4.705 4.120 0.035 0.000 0.314 382 V C -0.870 175.294 176.094 0.117 0.000 1.084 382 V CA -0.988 61.313 62.300 0.001 0.000 0.963 382 V CB 1.768 33.588 31.823 -0.005 0.000 1.025 382 V HN 0.687 nan 8.190 nan 0.000 0.432 383 C N 4.076 123.423 119.300 0.078 0.000 2.255 383 C HA 0.969 5.450 4.460 0.035 0.000 0.326 383 C C 0.344 175.422 174.990 0.148 0.000 1.258 383 C CA 0.753 59.842 59.018 0.117 0.000 1.676 383 C CB -0.747 27.019 27.740 0.043 0.000 2.314 383 C HN 1.811 nan 8.230 nan 0.000 0.509 384 A N 5.340 128.325 122.820 0.275 0.000 2.601 384 A HA 0.722 5.063 4.320 0.035 0.000 0.291 384 A C -1.452 176.338 177.584 0.343 0.000 1.075 384 A CA -0.476 51.684 52.037 0.205 0.000 0.671 384 A CB 0.974 20.010 19.000 0.060 0.000 1.277 384 A HN 0.710 nan 8.150 nan 0.000 0.417 385 E N 0.573 120.887 120.200 0.191 0.000 2.248 385 E HA 0.471 4.841 4.350 0.035 0.000 0.272 385 E C -2.556 174.140 176.600 0.160 0.000 1.008 385 E CA -1.746 54.778 56.400 0.206 0.000 0.856 385 E CB 0.893 30.661 29.700 0.112 0.000 1.120 385 E HN 0.303 nan 8.360 nan 0.000 0.397 386 P HA 0.054 nan 4.420 nan 0.000 0.268 386 P C 0.683 178.009 177.300 0.044 0.000 1.205 386 P CA 0.854 64.021 63.100 0.113 0.000 0.771 386 P CB 0.499 32.314 31.700 0.191 0.000 0.858 387 G N 1.404 110.202 108.800 -0.005 0.000 2.234 387 G HA2 -0.191 3.789 3.960 0.035 0.000 0.235 387 G HA3 -0.191 3.789 3.960 0.035 0.000 0.235 387 G C 0.046 174.944 174.900 -0.003 0.000 0.997 387 G CA -0.256 44.849 45.100 0.007 0.000 0.623 387 G HN 0.503 nan 8.290 nan 0.000 0.514 388 D N 0.513 120.901 120.400 -0.022 0.000 2.382 388 D HA 0.429 5.090 4.640 0.035 0.000 0.240 388 D C 0.873 177.154 176.300 -0.030 0.000 1.146 388 D CA -0.016 53.967 54.000 -0.027 0.000 0.897 388 D CB 0.622 41.403 40.800 -0.032 0.000 1.197 388 D HN 0.453 nan 8.370 nan 0.000 0.432 389 R N 0.830 121.318 120.500 -0.021 0.000 2.349 389 R HA 0.469 4.830 4.340 0.035 0.000 0.299 389 R C -1.262 175.036 176.300 -0.005 0.000 1.027 389 R CA -0.563 55.541 56.100 0.007 0.000 0.958 389 R CB 0.676 30.945 30.300 -0.051 0.000 1.047 389 R HN 0.153 nan 8.270 nan 0.000 0.468 390 V N 3.497 123.433 119.914 0.037 0.000 2.483 390 V HA 0.444 4.585 4.120 0.035 0.000 0.297 390 V C -0.200 175.923 176.094 0.049 0.000 1.027 390 V CA -1.040 61.261 62.300 0.001 0.000 0.855 390 V CB 1.549 33.345 31.823 -0.045 0.000 0.995 390 V HN 0.966 nan 8.190 nan 0.000 0.424 391 A N 6.287 129.115 122.820 0.013 0.000 2.409 391 A HA 0.751 5.091 4.320 0.035 0.000 0.262 391 A C -0.349 177.237 177.584 0.003 0.000 1.113 391 A CA -0.091 51.964 52.037 0.030 0.000 0.790 391 A CB 0.014 19.007 19.000 -0.010 0.000 1.046 391 A HN 0.784 nan 8.150 nan 0.000 0.496 392 I N 2.242 122.831 120.570 0.031 0.000 2.362 392 I HA 0.313 4.504 4.170 0.035 0.000 0.289 392 I C -0.009 176.131 176.117 0.038 0.000 0.994 392 I CA -0.009 61.297 61.300 0.010 0.000 1.158 392 I CB 1.910 39.918 38.000 0.012 0.000 1.315 392 I HN 0.530 nan 8.210 nan 0.000 0.451 393 S N 5.866 121.588 115.700 0.038 0.000 2.536 393 S HA 0.612 5.103 4.470 0.035 0.000 0.298 393 S C -0.557 174.255 174.600 0.354 0.000 1.083 393 S CA -0.773 57.522 58.200 0.158 0.000 0.995 393 S CB 2.393 65.677 63.200 0.140 0.000 1.058 393 S HN 0.595 nan 8.310 nan 0.000 0.488 394 R N 1.478 122.204 120.500 0.377 0.000 2.637 394 R HA 0.362 4.722 4.340 0.035 0.000 0.291 394 R C -0.911 175.475 176.300 0.144 0.000 0.963 394 R CA -0.600 55.693 56.100 0.321 0.000 0.901 394 R CB 1.107 31.487 30.300 0.132 0.000 1.160 394 R HN 0.681 nan 8.270 nan 0.000 0.457 395 Q N 4.743 124.370 119.800 -0.288 0.000 2.344 395 Q HA 0.185 4.546 4.340 0.035 0.000 0.253 395 Q C -0.663 175.154 176.000 -0.306 0.000 1.050 395 Q CA -0.342 55.055 55.803 -0.677 0.000 0.912 395 Q CB 0.631 28.690 28.738 -1.132 0.000 1.258 395 Q HN 0.445 nan 8.270 nan 0.000 0.443 396 I N 4.951 125.400 120.570 -0.202 0.000 2.307 396 I HA 0.244 4.435 4.170 0.035 0.000 0.289 396 I C 1.245 177.285 176.117 -0.128 0.000 1.021 396 I CA 0.563 61.793 61.300 -0.116 0.000 1.224 396 I CB 0.008 37.977 38.000 -0.051 0.000 1.376 396 I HN 1.000 nan 8.210 nan 0.000 0.470 397 G N 6.204 114.933 108.800 -0.119 0.000 2.846 397 G HA2 -0.349 3.632 3.960 0.035 0.000 0.317 397 G HA3 -0.349 3.632 3.960 0.035 0.000 0.317 397 G C 0.603 175.419 174.900 -0.140 0.000 1.210 397 G CA 0.773 45.811 45.100 -0.104 0.000 0.972 397 G HN 0.741 nan 8.290 nan 0.000 0.567 398 S N -0.100 115.521 115.700 -0.133 0.000 2.780 398 S HA 0.714 5.204 4.470 0.035 0.000 0.248 398 S C 0.676 175.172 174.600 -0.173 0.000 1.036 398 S CA 1.386 59.497 58.200 -0.147 0.000 1.061 398 S CB 0.638 63.786 63.200 -0.085 0.000 1.037 398 S HN 1.964 nan 8.310 nan 0.000 0.584 399 R N 0.023 120.410 120.500 -0.187 0.000 2.837 399 R HA 0.719 5.079 4.340 0.035 0.000 0.271 399 R C -1.582 174.604 176.300 -0.190 0.000 0.993 399 R CA -0.951 55.066 56.100 -0.139 0.000 0.931 399 R CB 0.061 30.346 30.300 -0.024 0.000 1.206 399 R HN 0.504 nan 8.270 nan 0.000 0.474 400 W N 2.159 123.460 121.300 0.002 0.000 2.287 400 W HA 0.618 5.297 4.660 0.031 0.000 0.313 400 W C 0.537 177.057 176.519 0.002 0.000 1.267 400 W CA -0.159 57.186 57.345 0.001 0.000 1.201 400 W CB 1.248 30.706 29.460 -0.002 0.000 1.196 400 W HN 0.340 nan 8.180 nan 0.000 0.536 401 R N 3.270 123.920 120.500 0.250 0.000 2.561 401 R HA 0.346 4.707 4.340 0.035 0.000 0.297 401 R C -1.038 175.350 176.300 0.147 0.000 0.969 401 R CA -1.514 54.676 56.100 0.150 0.000 0.879 401 R CB 1.812 32.163 30.300 0.086 0.000 1.178 401 R HN 0.434 nan 8.270 nan 0.000 0.445 402 L N 4.649 125.933 121.223 0.101 0.000 2.455 402 L HA 0.139 4.500 4.340 0.035 0.000 0.272 402 L C 1.115 178.032 176.870 0.077 0.000 1.174 402 L CA 0.738 55.624 54.840 0.078 0.000 0.869 402 L CB 0.282 42.365 42.059 0.039 0.000 1.130 402 L HN 0.794 nan 8.230 nan 0.000 0.474 403 I N 1.198 121.814 120.570 0.077 0.000 4.327 403 I HA 0.691 4.882 4.170 0.035 0.000 0.331 403 I C 0.629 176.781 176.117 0.058 0.000 1.348 403 I CA 0.300 61.638 61.300 0.064 0.000 1.152 403 I CB 0.256 38.289 38.000 0.055 0.000 1.151 403 I HN 0.648 nan 8.210 nan 0.000 0.410 404 G N 1.277 110.123 108.800 0.077 0.000 2.367 404 G HA2 0.327 4.308 3.960 0.035 0.000 0.272 404 G HA3 0.327 4.308 3.960 0.035 0.000 0.272 404 G C -1.996 173.002 174.900 0.163 0.000 1.271 404 G CA -0.155 44.999 45.100 0.091 0.000 0.893 404 G HN 0.398 nan 8.290 nan 0.000 0.485 405 Y N -1.769 118.556 120.300 0.041 0.000 2.625 405 Y HA 0.847 5.394 4.550 -0.004 0.000 0.338 405 Y C 0.041 175.972 175.900 0.053 0.000 1.123 405 Y CA -0.887 57.229 58.100 0.027 0.000 1.046 405 Y CB 1.386 39.856 38.460 0.016 0.000 1.299 405 Y HN 1.343 nan 8.280 nan 0.000 0.464 406 G N 1.544 110.428 108.800 0.139 0.000 2.563 406 G HA2 0.657 4.638 3.960 0.035 0.000 0.302 406 G HA3 0.657 4.638 3.960 0.035 0.000 0.302 406 G C -1.957 173.017 174.900 0.123 0.000 1.301 406 G CA -1.037 44.087 45.100 0.041 0.000 0.965 406 G HN 0.526 nan 8.290 nan 0.000 0.480 407 I N 1.712 122.334 120.570 0.086 0.000 2.354 407 I HA 0.318 4.508 4.170 0.035 0.000 0.292 407 I C 0.467 176.554 176.117 -0.050 0.000 0.989 407 I CA -0.988 60.349 61.300 0.062 0.000 1.188 407 I CB 1.414 39.486 38.000 0.119 0.000 1.342 407 I HN 0.343 nan 8.210 nan 0.000 0.457 408 I N 6.639 127.137 120.570 -0.121 0.000 2.668 408 I HA -0.002 4.189 4.170 0.035 0.000 0.285 408 I C 0.688 176.697 176.117 -0.180 0.000 1.168 408 I CA 0.382 61.527 61.300 -0.258 0.000 1.424 408 I CB 0.113 37.856 38.000 -0.429 0.000 1.377 408 I HN 0.435 nan 8.210 nan 0.000 0.560 409 K N 6.214 126.510 120.400 -0.173 0.000 2.281 409 K HA 0.534 4.874 4.320 0.035 0.000 0.242 409 K C -0.555 176.039 176.600 -0.011 0.000 0.971 409 K CA -0.879 55.371 56.287 -0.062 0.000 0.834 409 K CB 2.071 34.549 32.500 -0.037 0.000 1.181 409 K HN 0.489 nan 8.250 nan 0.000 0.435 410 E N 0.000 120.254 120.200 0.089 0.000 2.725 410 E HA 0.000 4.371 4.350 0.035 0.000 0.291 410 E CA 0.000 56.516 56.400 0.193 0.000 0.976 410 E CB 0.000 29.815 29.700 0.191 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440