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 2iz6_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKPIIGVMGP GKADTAENQL VMANELGKQI ATHGWILLTG GRSLGVMHEA DATA SEQUENCE MKGAKEAGGT TIGVLPXXXX XXXSDAVDIP IVTGLGSARD NINALSSNVL DATA SEQUENCE VAVGMGPGTA AEVALALKAK KPVVLLGTQP EAEKFFTSLD AGLVHVAADV DATA SEQUENCE AGAIAAVKQL LAK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.323 176.300 0.038 0.000 0.893 4 R CA 0.000 56.114 56.100 0.024 0.000 0.921 4 R CB 0.000 30.308 30.300 0.013 0.000 0.687 5 K N 2.600 123.032 120.400 0.054 0.000 2.326 5 K HA 0.210 4.530 4.320 -0.001 0.000 0.275 5 K C -2.225 174.416 176.600 0.068 0.000 1.018 5 K CA -1.347 54.997 56.287 0.094 0.000 0.962 5 K CB 0.316 32.885 32.500 0.115 0.000 0.953 5 K HN 0.191 nan 8.250 nan 0.000 0.475 6 P HA 0.000 nan 4.420 nan 0.000 0.267 6 P C -0.696 176.585 177.300 -0.031 0.000 1.200 6 P CA 0.303 63.359 63.100 -0.074 0.000 0.772 6 P CB 0.424 31.929 31.700 -0.325 0.000 0.855 7 I N 3.460 123.983 120.570 -0.077 0.000 2.362 7 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 7 I C -0.242 175.818 176.117 -0.096 0.000 0.994 7 I CA -0.611 60.665 61.300 -0.041 0.000 1.158 7 I CB 1.044 39.029 38.000 -0.025 0.000 1.315 7 I HN 0.047 nan 8.210 nan 0.000 0.451 8 I N 5.546 126.081 120.570 -0.059 0.000 2.355 8 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 8 I C 0.750 176.849 176.117 -0.031 0.000 0.999 8 I CA -0.317 60.933 61.300 -0.084 0.000 1.163 8 I CB 1.106 39.071 38.000 -0.058 0.000 1.316 8 I HN 0.556 nan 8.210 nan 0.000 0.454 9 G N 5.579 114.350 108.800 -0.049 0.000 2.395 9 G HA2 0.516 4.475 3.960 -0.001 0.000 0.283 9 G HA3 0.516 4.475 3.960 -0.001 0.000 0.283 9 G C -0.648 174.238 174.900 -0.023 0.000 1.178 9 G CA -0.223 44.860 45.100 -0.029 0.000 0.837 9 G HN 0.358 nan 8.290 nan 0.000 0.518 10 V N 2.919 122.829 119.914 -0.008 0.000 2.531 10 V HA 0.591 4.711 4.120 -0.001 0.000 0.301 10 V C -0.277 175.816 176.094 -0.003 0.000 1.034 10 V CA -0.698 61.600 62.300 -0.003 0.000 0.865 10 V CB 1.592 33.422 31.823 0.011 0.000 0.995 10 V HN 0.818 nan 8.190 nan 0.000 0.424 11 M N 3.889 123.483 119.600 -0.009 0.000 2.530 11 M HA 0.944 5.423 4.480 -0.001 0.000 0.307 11 M C -0.237 176.064 176.300 0.001 0.000 1.161 11 M CA -0.129 55.168 55.300 -0.005 0.000 0.903 11 M CB 2.089 34.678 32.600 -0.019 0.000 1.711 11 M HN 0.856 nan 8.290 nan 0.000 0.451 12 G N 2.832 111.639 108.800 0.012 0.000 2.441 12 G HA2 0.613 4.572 3.960 -0.001 0.000 0.294 12 G HA3 0.613 4.572 3.960 -0.001 0.000 0.294 12 G C -3.413 171.502 174.900 0.025 0.000 1.393 12 G CA -0.921 44.191 45.100 0.019 0.000 0.796 12 G HN 0.536 nan 8.290 nan 0.000 0.494 13 P HA 0.359 nan 4.420 nan 0.000 0.271 13 P C 0.803 178.119 177.300 0.028 0.000 1.233 13 P CA 0.287 63.403 63.100 0.028 0.000 0.789 13 P CB 0.695 32.412 31.700 0.029 0.000 0.951 14 G N 0.536 109.350 108.800 0.024 0.000 2.516 14 G HA2 0.067 4.026 3.960 -0.001 0.000 0.276 14 G HA3 0.067 4.026 3.960 -0.001 0.000 0.276 14 G C 0.914 175.827 174.900 0.021 0.000 1.390 14 G CA -0.348 44.764 45.100 0.021 0.000 1.050 14 G HN 0.536 nan 8.290 nan 0.000 0.519 15 K N -0.880 119.529 120.400 0.015 0.000 2.026 15 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 15 K C 2.656 179.265 176.600 0.015 0.000 1.048 15 K CA 1.622 57.919 56.287 0.016 0.000 0.929 15 K CB -0.440 32.063 32.500 0.004 0.000 0.713 15 K HN 0.385 nan 8.250 nan 0.000 0.439 16 A N 1.067 123.893 122.820 0.010 0.000 1.978 16 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 16 A C 1.224 178.816 177.584 0.013 0.000 1.170 16 A CA 1.985 54.028 52.037 0.010 0.000 0.636 16 A CB -0.197 18.808 19.000 0.007 0.000 0.810 16 A HN 0.444 nan 8.150 nan 0.000 0.448 17 D N -1.207 119.203 120.400 0.016 0.000 2.433 17 D HA 0.098 4.737 4.640 -0.001 0.000 0.211 17 D C -0.365 175.947 176.300 0.021 0.000 1.114 17 D CA 0.304 54.315 54.000 0.018 0.000 0.837 17 D CB 0.401 41.212 40.800 0.019 0.000 0.984 17 D HN 0.207 nan 8.370 nan 0.000 0.505 18 T N 1.406 115.973 114.554 0.023 0.000 2.744 18 T HA 0.536 4.885 4.350 -0.001 0.000 0.291 18 T C 0.394 175.108 174.700 0.023 0.000 0.957 18 T CA -0.512 61.603 62.100 0.025 0.000 1.002 18 T CB 1.800 70.686 68.868 0.030 0.000 0.919 18 T HN 0.021 nan 8.240 nan 0.000 0.468 19 A N 2.558 125.391 122.820 0.022 0.000 2.346 19 A HA 0.346 4.666 4.320 -0.001 0.000 0.252 19 A C 1.521 179.117 177.584 0.020 0.000 1.089 19 A CA -0.368 51.681 52.037 0.020 0.000 0.797 19 A CB 0.145 19.157 19.000 0.019 0.000 1.047 19 A HN 0.849 nan 8.150 nan 0.000 0.494 20 E N 0.631 120.841 120.200 0.018 0.000 2.106 20 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 20 E C 1.839 178.450 176.600 0.017 0.000 0.984 20 E CA 1.922 58.333 56.400 0.017 0.000 0.806 20 E CB -0.141 29.568 29.700 0.015 0.000 0.750 20 E HN 0.807 nan 8.360 nan 0.000 0.458 21 N N 0.339 119.048 118.700 0.016 0.000 2.244 21 N HA -0.212 4.527 4.740 -0.001 0.000 0.183 21 N C 1.542 177.062 175.510 0.017 0.000 1.016 21 N CA 1.241 54.300 53.050 0.016 0.000 0.866 21 N CB -0.380 38.117 38.487 0.015 0.000 0.980 21 N HN 0.303 nan 8.380 nan 0.000 0.430 22 Q N 0.369 120.181 119.800 0.020 0.000 2.119 22 Q HA 0.091 4.430 4.340 -0.001 0.000 0.201 22 Q C 2.375 178.387 176.000 0.021 0.000 0.972 22 Q CA 0.942 56.758 55.803 0.021 0.000 0.847 22 Q CB -0.058 28.695 28.738 0.024 0.000 0.903 22 Q HN 0.372 nan 8.270 nan 0.000 0.433 23 L N -0.123 121.113 121.223 0.022 0.000 2.012 23 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 23 L C 2.343 179.222 176.870 0.014 0.000 1.073 23 L CA 0.925 55.778 54.840 0.022 0.000 0.748 23 L CB -0.562 41.512 42.059 0.026 0.000 0.891 23 L HN 0.113 nan 8.230 nan 0.000 0.431 24 V N -0.444 119.478 119.914 0.013 0.000 2.295 24 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 24 V C 2.522 178.622 176.094 0.009 0.000 1.049 24 V CA 1.852 64.158 62.300 0.009 0.000 1.024 24 V CB -0.412 31.416 31.823 0.010 0.000 0.648 24 V HN 0.387 nan 8.190 nan 0.000 0.447 25 M N -0.221 119.387 119.600 0.013 0.000 2.080 25 M HA -0.193 4.287 4.480 -0.001 0.000 0.260 25 M C 2.424 178.733 176.300 0.014 0.000 1.068 25 M CA 2.230 57.539 55.300 0.014 0.000 1.109 25 M CB -0.674 31.936 32.600 0.017 0.000 1.342 25 M HN 0.432 nan 8.290 nan 0.000 0.405 26 A N 0.522 123.350 122.820 0.013 0.000 1.902 26 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 26 A C 1.966 179.553 177.584 0.004 0.000 1.181 26 A CA 1.972 54.016 52.037 0.012 0.000 0.623 26 A CB -1.093 17.916 19.000 0.015 0.000 0.818 26 A HN 0.601 nan 8.150 nan 0.000 0.443 27 N N -0.510 118.188 118.700 -0.003 0.000 2.084 27 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 27 N C 1.514 177.021 175.510 -0.005 0.000 1.030 27 N CA 1.509 54.550 53.050 -0.014 0.000 0.849 27 N CB -0.145 38.331 38.487 -0.019 0.000 1.012 27 N HN 0.433 nan 8.380 nan 0.000 0.423 28 E N 1.099 121.300 120.200 0.002 0.000 2.110 28 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 28 E C 2.077 178.687 176.600 0.016 0.000 0.988 28 E CA 0.361 56.766 56.400 0.008 0.000 0.804 28 E CB -0.485 29.221 29.700 0.010 0.000 0.745 28 E HN 0.337 nan 8.360 nan 0.000 0.458 29 L N 1.023 122.257 121.223 0.020 0.000 2.012 29 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 29 L C 2.231 179.126 176.870 0.041 0.000 1.073 29 L CA 2.334 57.193 54.840 0.032 0.000 0.748 29 L CB -0.929 41.148 42.059 0.030 0.000 0.891 29 L HN 0.142 nan 8.230 nan 0.000 0.431 30 G N -0.902 107.914 108.800 0.027 0.000 2.440 30 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 30 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 30 G C 1.665 176.578 174.900 0.023 0.000 1.154 30 G CA 0.941 46.057 45.100 0.027 0.000 0.767 30 G HN 0.423 nan 8.290 nan 0.000 0.552 31 K N 0.057 120.463 120.400 0.010 0.000 2.032 31 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 31 K C 2.751 179.358 176.600 0.010 0.000 1.048 31 K CA 1.579 57.867 56.287 0.001 0.000 0.927 31 K CB -0.207 32.290 32.500 -0.005 0.000 0.712 31 K HN 0.361 nan 8.250 nan 0.000 0.441 32 Q N 0.406 120.226 119.800 0.034 0.000 2.123 32 Q HA -0.073 4.267 4.340 -0.001 0.000 0.199 32 Q C 2.247 178.283 176.000 0.060 0.000 0.966 32 Q CA 0.935 56.783 55.803 0.075 0.000 0.845 32 Q CB -0.100 28.677 28.738 0.066 0.000 0.907 32 Q HN 0.365 nan 8.270 nan 0.000 0.439 33 I N 1.080 121.694 120.570 0.073 0.000 2.151 33 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 33 I C 2.500 178.622 176.117 0.008 0.000 1.080 33 I CA 1.227 62.616 61.300 0.149 0.000 1.339 33 I CB -0.467 37.671 38.000 0.229 0.000 1.039 33 I HN 0.152 nan 8.210 nan 0.000 0.409 34 A N 0.803 123.626 122.820 0.004 0.000 1.865 34 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 34 A C 2.448 179.961 177.584 -0.119 0.000 1.191 34 A CA 2.764 54.780 52.037 -0.035 0.000 0.623 34 A CB -1.375 17.613 19.000 -0.020 0.000 0.826 34 A HN 0.550 nan 8.150 nan 0.000 0.444 35 T N -3.094 111.381 114.554 -0.131 0.000 2.881 35 T HA -0.183 4.166 4.350 -0.001 0.000 0.270 35 T C 1.434 175.879 174.700 -0.425 0.000 1.068 35 T CA 1.845 63.810 62.100 -0.225 0.000 1.131 35 T CB -0.627 68.116 68.868 -0.208 0.000 0.871 35 T HN 0.610 nan 8.240 nan 0.000 0.479 36 H N 1.108 119.829 119.070 -0.582 0.000 2.547 36 H HA 0.431 4.987 4.556 -0.001 0.000 0.266 36 H C 1.719 176.486 175.328 -0.935 0.000 0.988 36 H CA 0.155 55.639 56.048 -0.941 0.000 1.147 36 H CB -0.355 28.332 29.762 -1.790 0.000 1.365 36 H HN 0.605 nan 8.280 nan 0.000 0.589 37 G N -0.458 108.067 108.800 -0.458 0.000 2.160 37 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 37 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 37 G C -0.488 174.432 174.900 0.033 0.000 1.022 37 G CA -0.086 44.901 45.100 -0.188 0.000 0.741 37 G HN 0.173 nan 8.290 nan 0.000 0.508 38 W N -0.434 120.891 121.300 0.042 0.000 2.578 38 W HA 0.745 5.405 4.660 -0.001 0.000 0.346 38 W C 0.519 177.046 176.519 0.014 0.000 1.075 38 W CA -2.256 55.103 57.345 0.024 0.000 1.233 38 W CB 0.586 30.059 29.460 0.021 0.000 1.358 38 W HN 0.015 nan 8.180 nan 0.000 0.574 39 I N 3.166 123.882 120.570 0.244 0.000 2.395 39 I HA 0.098 4.267 4.170 -0.001 0.000 0.289 39 I C -0.056 176.132 176.117 0.118 0.000 1.023 39 I CA -0.895 60.485 61.300 0.133 0.000 1.350 39 I CB 0.846 38.895 38.000 0.082 0.000 1.409 39 I HN 0.017 nan 8.210 nan 0.000 0.507 40 L N 7.925 129.203 121.223 0.091 0.000 2.276 40 L HA 0.430 4.769 4.340 -0.001 0.000 0.286 40 L C -0.888 176.007 176.870 0.042 0.000 1.061 40 L CA -0.155 54.726 54.840 0.069 0.000 0.807 40 L CB 1.150 43.245 42.059 0.060 0.000 1.177 40 L HN 0.487 nan 8.230 nan 0.000 0.429 41 L N 5.733 126.973 121.223 0.028 0.000 2.319 41 L HA 0.766 5.105 4.340 -0.001 0.000 0.281 41 L C -0.377 176.502 176.870 0.015 0.000 1.005 41 L CA 0.524 55.374 54.840 0.017 0.000 0.828 41 L CB 1.515 43.577 42.059 0.004 0.000 1.227 41 L HN 0.807 nan 8.230 nan 0.000 0.415 42 T N 2.279 116.844 114.554 0.019 0.000 2.711 42 T HA 0.610 4.959 4.350 -0.001 0.000 0.302 42 T C -0.376 174.339 174.700 0.024 0.000 1.373 42 T CA -0.140 61.972 62.100 0.020 0.000 1.000 42 T CB 0.990 69.874 68.868 0.026 0.000 1.483 42 T HN 0.855 nan 8.240 nan 0.000 0.499 43 G N -0.226 108.590 108.800 0.026 0.000 2.353 43 G HA2 0.422 4.381 3.960 -0.001 0.000 0.239 43 G HA3 0.422 4.381 3.960 -0.001 0.000 0.239 43 G C 1.002 175.925 174.900 0.039 0.000 1.295 43 G CA 0.250 45.366 45.100 0.028 0.000 0.884 43 G HN 0.951 nan 8.290 nan 0.000 0.537 44 G N 1.124 109.942 108.800 0.032 0.000 3.126 44 G HA2 0.067 4.026 3.960 -0.001 0.000 0.224 44 G HA3 0.067 4.026 3.960 -0.001 0.000 0.224 44 G C 1.528 176.445 174.900 0.029 0.000 1.142 44 G CA -0.137 44.986 45.100 0.038 0.000 0.759 44 G HN 0.475 nan 8.290 nan 0.000 0.550 45 R N 0.056 120.565 120.500 0.016 0.000 2.225 45 R HA 0.194 4.533 4.340 -0.001 0.000 0.194 45 R C 0.855 177.141 176.300 -0.024 0.000 0.949 45 R CA 0.019 56.116 56.100 -0.006 0.000 1.088 45 R CB -0.208 30.088 30.300 -0.006 0.000 1.106 45 R HN 0.232 nan 8.270 nan 0.000 0.566 46 S N 1.238 116.937 115.700 -0.001 0.000 2.510 46 S HA 0.181 4.650 4.470 -0.001 0.000 0.279 46 S C 0.463 175.066 174.600 0.004 0.000 1.284 46 S CA -0.191 58.010 58.200 0.002 0.000 1.059 46 S CB 0.214 63.426 63.200 0.021 0.000 0.901 46 S HN 0.171 nan 8.310 nan 0.000 0.491 47 L N 5.534 126.741 121.223 -0.026 0.000 3.096 47 L HA 0.427 4.766 4.340 -0.001 0.000 0.247 47 L C 1.029 177.920 176.870 0.034 0.000 1.321 47 L CA -0.424 54.388 54.840 -0.047 0.000 1.044 47 L CB -0.026 41.929 42.059 -0.174 0.000 1.434 47 L HN 0.842 nan 8.230 nan 0.000 0.533 48 G N -0.792 108.048 108.800 0.065 0.000 3.054 48 G HA2 0.184 4.143 3.960 -0.001 0.000 0.201 48 G HA3 0.184 4.143 3.960 -0.001 0.000 0.201 48 G C 0.873 175.822 174.900 0.082 0.000 1.694 48 G CA -0.007 45.135 45.100 0.069 0.000 0.742 48 G HN -0.182 nan 8.290 nan 0.000 0.790 49 V N 1.512 121.460 119.914 0.056 0.000 2.324 49 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 49 V C 3.007 179.132 176.094 0.052 0.000 1.060 49 V CA 2.305 64.632 62.300 0.045 0.000 1.042 49 V CB -0.548 31.295 31.823 0.033 0.000 0.650 49 V HN 0.415 nan 8.190 nan 0.000 0.450 50 M N -1.015 118.624 119.600 0.065 0.000 2.132 50 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 50 M C 2.303 178.662 176.300 0.098 0.000 1.065 50 M CA 2.062 57.402 55.300 0.066 0.000 1.122 50 M CB -0.803 31.833 32.600 0.060 0.000 1.365 50 M HN 0.483 nan 8.290 nan 0.000 0.411 51 H N 0.886 119.962 119.070 0.011 0.000 2.357 51 H HA -0.073 4.483 4.556 -0.001 0.000 0.301 51 H C 1.910 177.245 175.328 0.012 0.000 1.082 51 H CA 1.607 57.661 56.048 0.011 0.000 1.342 51 H CB 0.116 29.884 29.762 0.009 0.000 1.389 51 H HN 0.184 nan 8.280 nan 0.000 0.511 52 E N 0.360 120.537 120.200 -0.039 0.000 2.077 52 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 52 E C 2.379 178.930 176.600 -0.082 0.000 0.989 52 E CA 0.980 57.319 56.400 -0.101 0.000 0.800 52 E CB -0.586 29.105 29.700 -0.014 0.000 0.746 52 E HN 0.598 nan 8.360 nan 0.000 0.452 53 A N 1.008 123.809 122.820 -0.032 0.000 1.877 53 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 53 A C 2.277 179.844 177.584 -0.028 0.000 1.186 53 A CA 2.031 54.060 52.037 -0.014 0.000 0.620 53 A CB -0.540 18.466 19.000 0.010 0.000 0.822 53 A HN 0.235 nan 8.150 nan 0.000 0.443 54 M N -0.102 119.475 119.600 -0.037 0.000 2.073 54 M HA -0.190 4.289 4.480 -0.001 0.000 0.258 54 M C 1.992 178.245 176.300 -0.078 0.000 1.070 54 M CA 2.089 57.367 55.300 -0.038 0.000 1.103 54 M CB -0.329 32.265 32.600 -0.010 0.000 1.321 54 M HN 0.368 nan 8.290 nan 0.000 0.405 55 K N -0.761 119.536 120.400 -0.171 0.000 2.032 55 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 55 K C 1.987 178.535 176.600 -0.088 0.000 1.048 55 K CA 1.526 57.715 56.287 -0.164 0.000 0.927 55 K CB -0.883 31.463 32.500 -0.258 0.000 0.712 55 K HN 0.609 nan 8.250 nan 0.000 0.441 56 G N 1.012 109.769 108.800 -0.073 0.000 2.440 56 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 56 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 56 G C 1.617 176.502 174.900 -0.025 0.000 1.154 56 G CA 1.119 46.195 45.100 -0.040 0.000 0.767 56 G HN 0.387 nan 8.290 nan 0.000 0.552 57 A N 0.718 123.529 122.820 -0.017 0.000 1.883 57 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 57 A C 2.243 179.821 177.584 -0.010 0.000 1.186 57 A CA 2.393 54.428 52.037 -0.003 0.000 0.624 57 A CB -0.416 18.593 19.000 0.014 0.000 0.822 57 A HN 0.355 nan 8.150 nan 0.000 0.444 58 K N 0.119 120.509 120.400 -0.016 0.000 2.097 58 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 58 K C 1.849 178.438 176.600 -0.019 0.000 1.049 58 K CA 1.776 58.054 56.287 -0.015 0.000 0.933 58 K CB -0.258 32.232 32.500 -0.017 0.000 0.717 58 K HN 0.638 nan 8.250 nan 0.000 0.442 59 E N -0.802 119.384 120.200 -0.025 0.000 2.153 59 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 59 E C 1.281 177.867 176.600 -0.023 0.000 0.988 59 E CA 1.081 57.467 56.400 -0.024 0.000 0.811 59 E CB -0.058 29.625 29.700 -0.027 0.000 0.746 59 E HN 0.391 nan 8.360 nan 0.000 0.466 60 A N -0.066 122.740 122.820 -0.024 0.000 2.307 60 A HA 0.341 4.660 4.320 -0.001 0.000 0.218 60 A C 1.480 179.044 177.584 -0.032 0.000 1.228 60 A CA 0.631 52.650 52.037 -0.031 0.000 0.857 60 A CB -0.074 18.905 19.000 -0.034 0.000 0.897 60 A HN 0.298 nan 8.150 nan 0.000 0.495 61 G N -1.696 107.090 108.800 -0.024 0.000 2.132 61 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.234 61 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.234 61 G C 0.646 175.536 174.900 -0.015 0.000 0.989 61 G CA 0.262 45.349 45.100 -0.020 0.000 0.676 61 G HN 1.323 nan 8.290 nan 0.000 0.522 62 G N -1.124 107.670 108.800 -0.010 0.000 2.522 62 G HA2 0.618 4.577 3.960 -0.001 0.000 0.304 62 G HA3 0.618 4.577 3.960 -0.001 0.000 0.304 62 G C -0.064 174.843 174.900 0.013 0.000 1.210 62 G CA 0.363 45.464 45.100 0.002 0.000 0.960 62 G HN 0.482 nan 8.290 nan 0.000 0.497 63 T N 0.468 115.037 114.554 0.025 0.000 2.837 63 T HA 0.570 4.920 4.350 -0.001 0.000 0.285 63 T C 0.320 175.041 174.700 0.034 0.000 0.984 63 T CA -0.125 61.992 62.100 0.028 0.000 1.049 63 T CB 1.143 70.030 68.868 0.032 0.000 0.947 63 T HN 0.790 nan 8.240 nan 0.000 0.472 64 T N 0.774 115.345 114.554 0.028 0.000 2.861 64 T HA 0.732 5.082 4.350 -0.001 0.000 0.287 64 T C -0.529 174.187 174.700 0.027 0.000 1.003 64 T CA -0.836 61.281 62.100 0.029 0.000 0.977 64 T CB 0.691 69.574 68.868 0.025 0.000 0.996 64 T HN 0.434 nan 8.240 nan 0.000 0.448 65 I N 2.354 122.940 120.570 0.027 0.000 2.355 65 I HA 0.560 4.729 4.170 -0.001 0.000 0.288 65 I C 0.690 176.821 176.117 0.023 0.000 0.999 65 I CA -0.865 60.449 61.300 0.023 0.000 1.163 65 I CB 1.655 39.666 38.000 0.019 0.000 1.316 65 I HN 0.955 nan 8.210 nan 0.000 0.454 66 G N 5.918 114.732 108.800 0.024 0.000 2.370 66 G HA2 0.567 4.526 3.960 -0.001 0.000 0.317 66 G HA3 0.567 4.526 3.960 -0.001 0.000 0.317 66 G C -0.754 174.158 174.900 0.021 0.000 1.162 66 G CA -0.334 44.782 45.100 0.027 0.000 0.922 66 G HN 0.330 nan 8.290 nan 0.000 0.454 67 V N 3.699 123.624 119.914 0.018 0.000 2.394 67 V HA 0.653 4.772 4.120 -0.001 0.000 0.282 67 V C 0.220 176.321 176.094 0.013 0.000 1.031 67 V CA -0.422 61.886 62.300 0.013 0.000 0.881 67 V CB 0.711 32.540 31.823 0.010 0.000 0.982 67 V HN 0.764 nan 8.190 nan 0.000 0.451 68 L N 4.107 125.336 121.223 0.011 0.000 2.415 68 L HA 0.874 5.213 4.340 -0.001 0.000 0.256 68 L C -2.967 173.907 176.870 0.007 0.000 1.010 68 L CA -2.149 52.696 54.840 0.009 0.000 0.826 68 L CB 2.042 44.106 42.059 0.009 0.000 1.405 68 L HN 0.291 nan 8.230 nan 0.000 0.410 78 D N 2.249 122.681 120.400 0.053 0.000 2.263 78 D HA 0.040 4.679 4.640 -0.001 0.000 0.208 78 D C 1.926 178.245 176.300 0.032 0.000 0.971 78 D CA 1.408 55.429 54.000 0.035 0.000 0.867 78 D CB -0.298 40.519 40.800 0.028 0.000 0.929 78 D HN 0.624 nan 8.370 nan 0.000 0.492 79 A N 0.284 123.129 122.820 0.041 0.000 2.121 79 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 79 A C 1.145 178.745 177.584 0.027 0.000 1.154 79 A CA 0.241 52.292 52.037 0.023 0.000 0.679 79 A CB 0.007 19.010 19.000 0.005 0.000 0.795 79 A HN 0.072 nan 8.150 nan 0.000 0.458 80 V N 1.619 121.557 119.914 0.039 0.000 2.427 80 V HA 0.065 4.184 4.120 -0.001 0.000 0.268 80 V C 0.450 176.558 176.094 0.024 0.000 1.046 80 V CA -0.149 62.171 62.300 0.034 0.000 0.970 80 V CB 0.930 32.775 31.823 0.038 0.000 1.001 80 V HN 0.409 nan 8.190 nan 0.000 0.476 81 D N 3.628 124.041 120.400 0.021 0.000 2.149 81 D HA 0.145 4.785 4.640 -0.001 0.000 0.206 81 D C 0.589 176.899 176.300 0.017 0.000 0.967 81 D CA 1.339 55.350 54.000 0.018 0.000 0.848 81 D CB 0.544 41.354 40.800 0.017 0.000 0.998 81 D HN 0.428 nan 8.370 nan 0.000 0.474 82 I N 2.332 122.913 120.570 0.018 0.000 2.437 82 I HA 0.221 4.390 4.170 -0.001 0.000 0.279 82 I C -2.625 173.501 176.117 0.016 0.000 1.028 82 I CA -1.938 59.371 61.300 0.016 0.000 1.142 82 I CB 2.266 40.275 38.000 0.015 0.000 1.266 82 I HN -0.352 nan 8.210 nan 0.000 0.461 83 P HA 0.307 nan 4.420 nan 0.000 0.287 83 P C -0.725 176.582 177.300 0.012 0.000 1.294 83 P CA -0.262 62.847 63.100 0.015 0.000 0.776 83 P CB 0.806 32.515 31.700 0.014 0.000 0.889 84 I N 4.557 125.134 120.570 0.012 0.000 2.330 84 I HA 0.222 4.391 4.170 -0.001 0.000 0.289 84 I C -0.136 175.986 176.117 0.008 0.000 1.001 84 I CA -0.739 60.566 61.300 0.009 0.000 1.193 84 I CB 1.560 39.565 38.000 0.008 0.000 1.345 84 I HN 0.035 nan 8.210 nan 0.000 0.461 85 V N 6.315 126.233 119.914 0.007 0.000 2.328 85 V HA 0.182 4.301 4.120 -0.001 0.000 0.278 85 V C 1.337 177.434 176.094 0.005 0.000 1.021 85 V CA -0.333 61.971 62.300 0.006 0.000 0.838 85 V CB 1.266 33.092 31.823 0.006 0.000 0.999 85 V HN 0.891 nan 8.190 nan 0.000 0.447 86 T N 0.327 114.884 114.554 0.005 0.000 3.014 86 T HA 0.106 4.455 4.350 -0.001 0.000 0.263 86 T C 1.566 176.268 174.700 0.004 0.000 1.078 86 T CA 0.815 62.918 62.100 0.004 0.000 1.135 86 T CB -0.048 68.823 68.868 0.005 0.000 0.895 86 T HN 1.524 nan 8.240 nan 0.000 0.480 87 G N 1.408 110.210 108.800 0.004 0.000 2.225 87 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.267 87 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.267 87 G C 0.439 175.341 174.900 0.004 0.000 1.024 87 G CA 0.598 45.700 45.100 0.003 0.000 0.784 87 G HN 0.612 nan 8.290 nan 0.000 0.507 88 L N -0.193 121.032 121.223 0.004 0.000 2.808 88 L HA 0.432 4.771 4.340 -0.001 0.000 0.246 88 L C 1.914 178.787 176.870 0.005 0.000 1.153 88 L CA 0.060 54.902 54.840 0.004 0.000 0.956 88 L CB -0.177 41.885 42.059 0.005 0.000 1.270 88 L HN 0.765 nan 8.230 nan 0.000 0.528 89 G N 1.474 110.276 108.800 0.004 0.000 2.606 89 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.285 89 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.285 89 G C 0.514 175.417 174.900 0.005 0.000 1.311 89 G CA 0.305 45.407 45.100 0.004 0.000 0.922 89 G HN 0.480 nan 8.290 nan 0.000 0.559 90 S N -1.703 114.000 115.700 0.005 0.000 2.846 90 S HA 0.609 5.078 4.470 -0.001 0.000 0.249 90 S C 1.794 176.399 174.600 0.008 0.000 1.028 90 S CA 0.861 59.065 58.200 0.006 0.000 1.043 90 S CB 0.870 64.073 63.200 0.005 0.000 0.990 90 S HN 2.036 nan 8.310 nan 0.000 0.564 91 A N 1.742 124.566 122.820 0.008 0.000 2.067 91 A HA 0.174 4.494 4.320 -0.001 0.000 0.219 91 A C 1.233 178.824 177.584 0.012 0.000 1.158 91 A CA 0.655 52.697 52.037 0.009 0.000 0.661 91 A CB -0.168 18.837 19.000 0.009 0.000 0.801 91 A HN 0.595 nan 8.150 nan 0.000 0.452 92 R N 0.118 120.626 120.500 0.012 0.000 2.686 92 R HA 0.295 4.635 4.340 -0.001 0.000 0.286 92 R C -1.692 174.616 176.300 0.013 0.000 0.969 92 R CA -0.676 55.433 56.100 0.014 0.000 0.898 92 R CB 0.989 31.298 30.300 0.014 0.000 1.183 92 R HN 0.032 nan 8.270 nan 0.000 0.456 93 D N 2.684 123.093 120.400 0.015 0.000 2.688 93 D HA 0.011 4.650 4.640 -0.001 0.000 0.228 93 D C -0.561 175.745 176.300 0.010 0.000 1.116 93 D CA 0.196 54.203 54.000 0.013 0.000 1.023 93 D CB 0.059 40.868 40.800 0.015 0.000 1.100 93 D HN 0.279 nan 8.370 nan 0.000 0.487 94 N N 1.687 120.392 118.700 0.009 0.000 2.442 94 N HA 0.046 4.786 4.740 -0.001 0.000 0.265 94 N C 0.644 176.157 175.510 0.005 0.000 1.138 94 N CA -0.166 52.887 53.050 0.006 0.000 0.956 94 N CB 0.644 39.134 38.487 0.006 0.000 1.067 94 N HN 0.305 nan 8.380 nan 0.000 0.474 95 I N -0.031 120.540 120.570 0.002 0.000 3.762 95 I HA 0.329 4.498 4.170 -0.001 0.000 0.333 95 I C -0.241 175.876 176.117 -0.000 0.000 1.566 95 I CA -0.577 60.725 61.300 0.003 0.000 1.129 95 I CB -0.301 37.701 38.000 0.003 0.000 1.218 95 I HN 0.160 nan 8.210 nan 0.000 0.456 96 N N 2.225 120.924 118.700 -0.001 0.000 2.707 96 N HA -0.257 4.482 4.740 -0.001 0.000 0.253 96 N C 1.280 176.784 175.510 -0.009 0.000 0.998 96 N CA 0.959 54.007 53.050 -0.004 0.000 0.751 96 N CB -0.618 37.868 38.487 -0.002 0.000 0.920 96 N HN 0.793 nan 8.380 nan 0.000 0.539 97 A N -0.316 122.497 122.820 -0.012 0.000 2.076 97 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 97 A C 2.194 179.762 177.584 -0.026 0.000 1.160 97 A CA 0.902 52.927 52.037 -0.021 0.000 0.653 97 A CB -0.181 18.804 19.000 -0.025 0.000 0.801 97 A HN 0.485 nan 8.150 nan 0.000 0.455 98 L N -0.067 121.143 121.223 -0.021 0.000 2.349 98 L HA -0.155 4.185 4.340 -0.001 0.000 0.220 98 L C 2.327 179.183 176.870 -0.025 0.000 1.130 98 L CA 1.085 55.912 54.840 -0.023 0.000 0.791 98 L CB -0.329 41.721 42.059 -0.016 0.000 0.918 98 L HN 0.336 nan 8.230 nan 0.000 0.444 99 S N -0.795 114.892 115.700 -0.022 0.000 2.453 99 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 99 S C 1.077 175.657 174.600 -0.033 0.000 1.005 99 S CA 0.563 58.750 58.200 -0.022 0.000 0.949 99 S CB -0.188 63.004 63.200 -0.014 0.000 0.774 99 S HN 0.584 nan 8.310 nan 0.000 0.510 100 S N 1.525 117.200 115.700 -0.041 0.000 2.610 100 S HA 0.329 4.798 4.470 -0.001 0.000 0.273 100 S C 0.476 175.027 174.600 -0.081 0.000 1.274 100 S CA -0.757 57.406 58.200 -0.061 0.000 1.023 100 S CB 0.793 63.955 63.200 -0.063 0.000 0.962 100 S HN 0.208 nan 8.310 nan 0.000 0.523 101 N N 0.587 119.218 118.700 -0.115 0.000 2.250 101 N HA 0.127 4.866 4.740 -0.001 0.000 0.181 101 N C -0.438 174.982 175.510 -0.150 0.000 1.017 101 N CA 0.773 53.741 53.050 -0.137 0.000 0.866 101 N CB 0.060 38.433 38.487 -0.191 0.000 0.985 101 N HN 0.444 nan 8.380 nan 0.000 0.429 102 V N 0.752 120.563 119.914 -0.171 0.000 2.888 102 V HA 0.356 4.475 4.120 -0.001 0.000 0.309 102 V C -1.360 174.657 176.094 -0.128 0.000 1.114 102 V CA -0.992 61.210 62.300 -0.165 0.000 0.940 102 V CB 2.463 34.146 31.823 -0.232 0.000 1.021 102 V HN -0.047 nan 8.190 nan 0.000 0.426 103 L N 5.202 126.365 121.223 -0.100 0.000 2.296 103 L HA 0.778 5.117 4.340 -0.001 0.000 0.286 103 L C -0.632 176.191 176.870 -0.078 0.000 1.023 103 L CA -0.014 54.778 54.840 -0.081 0.000 0.812 103 L CB 1.751 43.764 42.059 -0.077 0.000 1.223 103 L HN 0.469 nan 8.230 nan 0.000 0.421 104 V N 4.907 124.784 119.914 -0.062 0.000 2.417 104 V HA 0.796 4.916 4.120 -0.001 0.000 0.291 104 V C 0.225 176.294 176.094 -0.041 0.000 1.024 104 V CA -0.533 61.738 62.300 -0.048 0.000 0.861 104 V CB 1.156 32.961 31.823 -0.029 0.000 0.985 104 V HN 0.951 nan 8.190 nan 0.000 0.436 105 A N 4.730 127.522 122.820 -0.047 0.000 2.292 105 A HA 0.799 5.119 4.320 -0.001 0.000 0.319 105 A C -0.590 176.988 177.584 -0.011 0.000 1.206 105 A CA -0.492 51.523 52.037 -0.038 0.000 0.835 105 A CB 1.186 20.145 19.000 -0.069 0.000 1.164 105 A HN 0.693 nan 8.150 nan 0.000 0.505 106 V N 3.092 123.008 119.914 0.002 0.000 2.334 106 V HA 0.666 4.785 4.120 -0.001 0.000 0.281 106 V C 0.917 177.025 176.094 0.022 0.000 1.016 106 V CA 0.702 63.011 62.300 0.014 0.000 0.832 106 V CB 0.071 31.903 31.823 0.016 0.000 0.999 106 V HN 1.988 nan 8.190 nan 0.000 0.439 107 G N 4.814 113.632 108.800 0.030 0.000 2.750 107 G HA2 0.017 3.976 3.960 -0.001 0.000 0.228 107 G HA3 0.017 3.976 3.960 -0.001 0.000 0.228 107 G C -0.937 173.992 174.900 0.048 0.000 1.367 107 G CA 0.316 45.439 45.100 0.038 0.000 0.871 107 G HN 1.085 nan 8.290 nan 0.000 0.560 108 M N -0.414 119.219 119.600 0.056 0.000 2.471 108 M HA 0.756 5.236 4.480 -0.001 0.000 0.284 108 M C -0.077 176.263 176.300 0.066 0.000 1.203 108 M CA 0.580 55.927 55.300 0.079 0.000 0.915 108 M CB 1.692 34.361 32.600 0.115 0.000 1.734 108 M HN 2.584 nan 8.290 nan 0.000 0.485 109 G N 2.869 111.713 108.800 0.073 0.000 2.466 109 G HA2 0.504 4.463 3.960 -0.001 0.000 0.291 109 G HA3 0.504 4.463 3.960 -0.001 0.000 0.291 109 G C -3.079 171.860 174.900 0.065 0.000 1.460 109 G CA -0.815 44.318 45.100 0.055 0.000 0.791 109 G HN 0.467 nan 8.290 nan 0.000 0.505 110 P HA -0.060 nan 4.420 nan 0.000 0.215 110 P C 2.078 179.413 177.300 0.059 0.000 1.157 110 P CA 2.209 65.340 63.100 0.050 0.000 0.874 110 P CB 0.142 31.859 31.700 0.029 0.000 0.790 111 G N -1.476 107.351 108.800 0.045 0.000 2.418 111 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 111 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 111 G C 1.483 176.409 174.900 0.044 0.000 1.158 111 G CA 1.407 46.531 45.100 0.040 0.000 0.771 111 G HN 0.190 nan 8.290 nan 0.000 0.545 112 T N 1.693 116.275 114.554 0.046 0.000 2.746 112 T HA 0.016 4.366 4.350 -0.001 0.000 0.267 112 T C 2.836 177.567 174.700 0.052 0.000 1.039 112 T CA 1.467 63.588 62.100 0.035 0.000 1.142 112 T CB -0.398 68.491 68.868 0.034 0.000 0.866 112 T HN 0.366 nan 8.240 nan 0.000 0.444 113 A N 1.508 124.408 122.820 0.134 0.000 1.917 113 A HA 0.031 4.350 4.320 -0.001 0.000 0.219 113 A C 2.620 180.348 177.584 0.240 0.000 1.182 113 A CA 2.033 54.245 52.037 0.292 0.000 0.633 113 A CB -1.100 18.092 19.000 0.320 0.000 0.819 113 A HN 0.525 nan 8.150 nan 0.000 0.448 114 A N -0.707 122.197 122.820 0.141 0.000 1.898 114 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 114 A C 1.949 179.573 177.584 0.065 0.000 1.181 114 A CA 1.626 53.728 52.037 0.109 0.000 0.620 114 A CB -0.377 18.665 19.000 0.070 0.000 0.819 114 A HN 0.435 nan 8.150 nan 0.000 0.442 115 E N -0.026 120.191 120.200 0.029 0.000 2.106 115 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 115 E C 2.220 178.790 176.600 -0.049 0.000 0.984 115 E CA 1.208 57.603 56.400 -0.007 0.000 0.806 115 E CB -0.639 29.053 29.700 -0.015 0.000 0.750 115 E HN 0.387 nan 8.360 nan 0.000 0.458 116 V N 1.660 121.507 119.914 -0.111 0.000 2.307 116 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 116 V C 2.458 178.456 176.094 -0.161 0.000 1.045 116 V CA 1.825 63.964 62.300 -0.267 0.000 1.024 116 V CB -0.917 30.503 31.823 -0.672 0.000 0.651 116 V HN 0.243 nan 8.190 nan 0.000 0.449 117 A N -0.228 122.604 122.820 0.021 0.000 1.908 117 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 117 A C 2.210 179.831 177.584 0.061 0.000 1.181 117 A CA 1.826 53.953 52.037 0.149 0.000 0.627 117 A CB -0.554 18.608 19.000 0.270 0.000 0.818 117 A HN 0.516 nan 8.150 nan 0.000 0.445 118 L N -0.974 120.271 121.223 0.037 0.000 2.093 118 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 118 L C 3.081 179.948 176.870 -0.004 0.000 1.085 118 L CA 0.869 55.720 54.840 0.018 0.000 0.755 118 L CB -0.574 41.495 42.059 0.017 0.000 0.904 118 L HN 0.441 nan 8.230 nan 0.000 0.435 119 A N 0.426 123.231 122.820 -0.026 0.000 1.877 119 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 119 A C 2.250 179.815 177.584 -0.032 0.000 1.186 119 A CA 1.449 53.463 52.037 -0.038 0.000 0.620 119 A CB -0.690 18.271 19.000 -0.064 0.000 0.822 119 A HN 0.353 nan 8.150 nan 0.000 0.443 120 L N -0.747 120.457 121.223 -0.031 0.000 2.083 120 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 120 L C 2.609 179.475 176.870 -0.007 0.000 1.083 120 L CA 1.853 56.681 54.840 -0.019 0.000 0.752 120 L CB -0.483 41.570 42.059 -0.009 0.000 0.899 120 L HN 0.474 nan 8.230 nan 0.000 0.433 121 K N 0.721 121.123 120.400 0.003 0.000 2.113 121 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 121 K C 1.792 178.391 176.600 -0.002 0.000 1.047 121 K CA 1.591 57.882 56.287 0.006 0.000 0.928 121 K CB -0.078 32.431 32.500 0.015 0.000 0.716 121 K HN 0.303 nan 8.250 nan 0.000 0.446 122 A N 0.546 123.363 122.820 -0.006 0.000 2.251 122 A HA 0.059 4.378 4.320 -0.001 0.000 0.209 122 A C -0.234 177.342 177.584 -0.013 0.000 1.187 122 A CA 0.220 52.251 52.037 -0.010 0.000 0.823 122 A CB 0.060 19.052 19.000 -0.012 0.000 0.846 122 A HN 0.321 nan 8.150 nan 0.000 0.486 123 K N -0.481 119.910 120.400 -0.014 0.000 3.167 123 K HA -0.144 4.175 4.320 -0.001 0.000 0.272 123 K C -0.763 175.826 176.600 -0.017 0.000 1.137 123 K CA 1.085 57.364 56.287 -0.014 0.000 0.800 123 K CB -2.071 30.422 32.500 -0.012 0.000 1.253 123 K HN 0.721 nan 8.250 nan 0.000 0.497 124 K N 1.085 121.472 120.400 -0.023 0.000 2.164 124 K HA 0.366 4.685 4.320 -0.001 0.000 0.258 124 K C -2.252 174.333 176.600 -0.024 0.000 0.951 124 K CA -2.067 54.202 56.287 -0.030 0.000 0.844 124 K CB 1.667 34.144 32.500 -0.039 0.000 1.099 124 K HN -0.127 nan 8.250 nan 0.000 0.435 125 P HA 0.001 nan 4.420 nan 0.000 0.271 125 P C -0.681 176.612 177.300 -0.012 0.000 1.216 125 P CA -0.336 62.776 63.100 0.019 0.000 0.776 125 P CB 0.831 32.529 31.700 -0.003 0.000 0.881 126 V N 1.072 121.004 119.914 0.030 0.000 2.656 126 V HA 0.574 4.693 4.120 -0.001 0.000 0.307 126 V C -0.668 175.449 176.094 0.039 0.000 1.051 126 V CA -0.959 61.326 62.300 -0.025 0.000 0.893 126 V CB 2.078 33.835 31.823 -0.110 0.000 0.999 126 V HN 0.213 nan 8.190 nan 0.000 0.426 127 V N 6.002 125.912 119.914 -0.008 0.000 2.384 127 V HA 0.492 4.612 4.120 -0.001 0.000 0.287 127 V C -0.098 175.992 176.094 -0.008 0.000 1.020 127 V CA -0.435 61.875 62.300 0.018 0.000 0.850 127 V CB 1.427 33.235 31.823 -0.025 0.000 0.987 127 V HN 0.828 nan 8.190 nan 0.000 0.436 128 L N 6.162 127.393 121.223 0.013 0.000 2.265 128 L HA 0.584 4.923 4.340 -0.001 0.000 0.289 128 L C -0.726 176.159 176.870 0.026 0.000 1.033 128 L CA -0.530 54.314 54.840 0.008 0.000 0.814 128 L CB 1.481 43.557 42.059 0.027 0.000 1.203 128 L HN 0.447 nan 8.230 nan 0.000 0.423 129 L N 3.446 124.681 121.223 0.020 0.000 2.349 129 L HA 0.701 5.040 4.340 -0.001 0.000 0.278 129 L C 0.674 177.562 176.870 0.029 0.000 0.996 129 L CA 0.228 55.083 54.840 0.025 0.000 0.825 129 L CB 1.609 43.678 42.059 0.018 0.000 1.243 129 L HN 0.736 nan 8.230 nan 0.000 0.412 130 G N 2.312 111.132 108.800 0.033 0.000 2.225 130 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.267 130 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.267 130 G C 0.261 175.187 174.900 0.044 0.000 1.024 130 G CA 0.626 45.747 45.100 0.035 0.000 0.784 130 G HN 1.125 nan 8.290 nan 0.000 0.507 131 T N -2.287 112.300 114.554 0.056 0.000 2.907 131 T HA 0.680 5.030 4.350 -0.001 0.000 0.284 131 T C 0.407 175.150 174.700 0.071 0.000 1.004 131 T CA -0.535 61.611 62.100 0.077 0.000 1.063 131 T CB 2.061 70.995 68.868 0.109 0.000 0.992 131 T HN 0.319 nan 8.240 nan 0.000 0.483 132 Q N 1.730 121.572 119.800 0.069 0.000 2.308 132 Q HA 0.226 4.565 4.340 -0.001 0.000 0.207 132 Q C -1.669 174.369 176.000 0.063 0.000 1.035 132 Q CA -1.984 53.852 55.803 0.055 0.000 1.008 132 Q CB 0.051 28.814 28.738 0.043 0.000 1.168 132 Q HN 0.440 nan 8.270 nan 0.000 0.565 133 P HA -0.184 nan 4.420 nan 0.000 0.216 133 P C 0.728 178.061 177.300 0.054 0.000 1.153 133 P CA 1.535 64.663 63.100 0.047 0.000 0.858 133 P CB 0.222 31.941 31.700 0.031 0.000 0.789 134 E N -0.640 119.587 120.200 0.044 0.000 2.077 134 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 134 E C 2.094 178.738 176.600 0.073 0.000 0.989 134 E CA 1.282 57.705 56.400 0.037 0.000 0.800 134 E CB -0.566 29.134 29.700 -0.001 0.000 0.746 134 E HN 0.155 nan 8.360 nan 0.000 0.452 135 A N 1.352 124.237 122.820 0.107 0.000 1.858 135 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 135 A C 1.947 179.690 177.584 0.266 0.000 1.190 135 A CA 1.614 53.775 52.037 0.208 0.000 0.617 135 A CB -0.484 18.683 19.000 0.278 0.000 0.827 135 A HN 0.165 nan 8.150 nan 0.000 0.443 136 E N -0.055 120.260 120.200 0.192 0.000 2.058 136 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 136 E C 2.108 178.776 176.600 0.113 0.000 0.997 136 E CA 1.621 58.115 56.400 0.158 0.000 0.801 136 E CB -0.189 29.569 29.700 0.097 0.000 0.746 136 E HN 0.594 nan 8.360 nan 0.000 0.450 137 K N 0.090 120.541 120.400 0.084 0.000 2.057 137 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 137 K C 2.061 178.688 176.600 0.045 0.000 1.050 137 K CA 1.151 57.470 56.287 0.054 0.000 0.935 137 K CB -0.256 32.273 32.500 0.049 0.000 0.715 137 K HN 0.063 nan 8.250 nan 0.000 0.439 138 F N 1.204 121.081 119.950 -0.122 0.000 2.075 138 F HA -0.171 4.355 4.527 -0.000 0.000 0.297 138 F C 1.732 177.359 175.800 -0.289 0.000 1.113 138 F CA 1.343 59.189 58.000 -0.256 0.000 1.218 138 F CB -0.395 38.347 39.000 -0.430 0.000 0.984 138 F HN -0.139 nan 8.300 nan 0.000 0.472 139 F N 0.628 120.431 119.950 -0.245 0.000 2.134 139 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 139 F C 2.612 178.251 175.800 -0.268 0.000 1.097 139 F CA 1.801 59.593 58.000 -0.348 0.000 1.264 139 F CB -1.618 37.303 39.000 -0.131 0.000 1.001 139 F HN -0.110 nan 8.300 nan 0.000 0.479 140 T N -0.579 113.969 114.554 -0.009 0.000 2.759 140 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 140 T C 2.298 176.940 174.700 -0.096 0.000 1.042 140 T CA 1.703 63.777 62.100 -0.044 0.000 1.140 140 T CB -0.606 68.248 68.868 -0.023 0.000 0.864 140 T HN 0.425 nan 8.240 nan 0.000 0.455 141 S N 1.362 116.975 115.700 -0.145 0.000 2.419 141 S HA 0.001 4.470 4.470 -0.001 0.000 0.233 141 S C 2.048 176.539 174.600 -0.182 0.000 1.016 141 S CA 0.725 58.840 58.200 -0.141 0.000 0.974 141 S CB -0.670 62.468 63.200 -0.103 0.000 0.786 141 S HN 0.468 nan 8.310 nan 0.000 0.492 142 L N 0.486 121.536 121.223 -0.289 0.000 2.044 142 L HA 0.184 4.524 4.340 -0.001 0.000 0.205 142 L C 0.641 177.443 176.870 -0.112 0.000 1.075 142 L CA 1.139 55.843 54.840 -0.227 0.000 0.747 142 L CB -0.181 41.711 42.059 -0.279 0.000 0.903 142 L HN 0.352 nan 8.230 nan 0.000 0.435 143 D N -1.331 119.015 120.400 -0.090 0.000 2.337 143 D HA 0.244 4.883 4.640 -0.001 0.000 0.238 143 D C 0.463 176.723 176.300 -0.067 0.000 1.331 143 D CA 0.105 54.068 54.000 -0.062 0.000 0.967 143 D CB 1.571 42.344 40.800 -0.044 0.000 1.382 143 D HN 0.039 nan 8.370 nan 0.000 0.549 144 A N 1.968 124.746 122.820 -0.070 0.000 1.978 144 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 144 A C 1.964 179.481 177.584 -0.112 0.000 1.170 144 A CA 1.946 53.934 52.037 -0.083 0.000 0.636 144 A CB -0.318 18.642 19.000 -0.067 0.000 0.810 144 A HN 0.526 nan 8.150 nan 0.000 0.448 145 G N -1.087 107.661 108.800 -0.086 0.000 2.484 145 G HA2 0.086 4.045 3.960 -0.001 0.000 0.218 145 G HA3 0.086 4.045 3.960 -0.001 0.000 0.218 145 G C 1.255 176.096 174.900 -0.099 0.000 1.130 145 G CA 0.754 45.803 45.100 -0.084 0.000 0.784 145 G HN 0.445 nan 8.290 nan 0.000 0.543 146 L N 0.444 121.614 121.223 -0.089 0.000 2.693 146 L HA 0.290 4.630 4.340 -0.001 0.000 0.235 146 L C -0.155 176.681 176.870 -0.057 0.000 1.127 146 L CA -0.142 54.678 54.840 -0.032 0.000 0.914 146 L CB 1.083 43.135 42.059 -0.011 0.000 1.193 146 L HN -0.100 nan 8.230 nan 0.000 0.502 147 V N -0.453 119.348 119.914 -0.187 0.000 2.370 147 V HA 0.252 4.371 4.120 -0.001 0.000 0.283 147 V C -0.893 174.999 176.094 -0.336 0.000 1.023 147 V CA -0.530 61.685 62.300 -0.141 0.000 0.857 147 V CB 1.171 32.956 31.823 -0.064 0.000 0.985 147 V HN 0.163 nan 8.190 nan 0.000 0.443 148 H N 2.482 121.537 119.070 -0.026 0.000 2.587 148 H HA 0.541 5.096 4.556 -0.001 0.000 0.325 148 H C -0.480 174.842 175.328 -0.010 0.000 1.012 148 H CA -0.508 55.529 56.048 -0.018 0.000 1.213 148 H CB 1.726 31.470 29.762 -0.029 0.000 1.431 148 H HN 0.432 nan 8.280 nan 0.000 0.492 149 V N 2.802 122.756 119.914 0.066 0.000 2.406 149 V HA 0.544 4.664 4.120 -0.001 0.000 0.272 149 V C 0.334 176.463 176.094 0.059 0.000 1.043 149 V CA -0.576 61.757 62.300 0.055 0.000 0.915 149 V CB 0.896 32.742 31.823 0.039 0.000 0.988 149 V HN 0.921 nan 8.190 nan 0.000 0.466 150 A N 3.964 126.814 122.820 0.050 0.000 2.317 150 A HA 0.778 5.097 4.320 -0.001 0.000 0.327 150 A C 0.988 178.592 177.584 0.033 0.000 1.178 150 A CA 0.069 52.130 52.037 0.040 0.000 0.817 150 A CB 1.531 20.550 19.000 0.032 0.000 1.189 150 A HN 1.100 nan 8.150 nan 0.000 0.489 151 A N 1.847 124.685 122.820 0.030 0.000 2.016 151 A HA 0.354 4.673 4.320 -0.001 0.000 0.217 151 A C 0.561 178.159 177.584 0.023 0.000 1.162 151 A CA 1.703 53.755 52.037 0.026 0.000 0.662 151 A CB -0.323 18.692 19.000 0.024 0.000 0.812 151 A HN 0.964 nan 8.150 nan 0.000 0.450 152 D N -4.610 115.803 120.400 0.022 0.000 2.692 152 D HA 0.284 4.923 4.640 -0.001 0.000 0.303 152 D C 0.407 176.719 176.300 0.019 0.000 1.278 152 D CA -0.120 53.892 54.000 0.020 0.000 0.852 152 D CB 0.456 41.267 40.800 0.019 0.000 1.375 152 D HN -0.178 nan 8.370 nan 0.000 0.453 153 V N 0.220 120.145 119.914 0.018 0.000 2.332 153 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 153 V C 2.504 178.608 176.094 0.016 0.000 1.055 153 V CA 2.822 65.133 62.300 0.018 0.000 1.038 153 V CB -1.163 30.672 31.823 0.019 0.000 0.651 153 V HN 0.780 nan 8.190 nan 0.000 0.450 154 A N 0.404 123.235 122.820 0.019 0.000 1.933 154 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 154 A C 2.416 180.010 177.584 0.016 0.000 1.175 154 A CA 1.809 53.858 52.037 0.020 0.000 0.628 154 A CB -1.126 17.889 19.000 0.024 0.000 0.814 154 A HN 0.534 nan 8.150 nan 0.000 0.444 155 G N -0.487 108.323 108.800 0.018 0.000 2.422 155 G HA2 0.011 3.970 3.960 -0.001 0.000 0.218 155 G HA3 0.011 3.970 3.960 -0.001 0.000 0.218 155 G C 1.711 176.618 174.900 0.011 0.000 1.146 155 G CA 1.387 46.498 45.100 0.018 0.000 0.769 155 G HN 0.760 nan 8.290 nan 0.000 0.547 156 A N 0.934 123.760 122.820 0.010 0.000 1.873 156 A HA 0.075 4.395 4.320 -0.001 0.000 0.215 156 A C 2.336 179.914 177.584 -0.010 0.000 1.186 156 A CA 1.236 53.273 52.037 0.000 0.000 0.616 156 A CB -0.266 18.738 19.000 0.007 0.000 0.823 156 A HN 0.268 nan 8.150 nan 0.000 0.442 157 I N 0.059 120.628 120.570 -0.002 0.000 2.286 157 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 157 I C 2.903 179.017 176.117 -0.004 0.000 1.115 157 I CA 1.482 62.778 61.300 -0.006 0.000 1.392 157 I CB -1.513 36.427 38.000 -0.099 0.000 1.065 157 I HN 0.373 nan 8.210 nan 0.000 0.418 158 A N 0.850 123.667 122.820 -0.006 0.000 1.930 158 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 158 A C 2.583 180.156 177.584 -0.019 0.000 1.175 158 A CA 1.779 53.820 52.037 0.006 0.000 0.627 158 A CB -0.654 18.356 19.000 0.016 0.000 0.815 158 A HN 0.406 nan 8.150 nan 0.000 0.443 159 A N -0.472 122.319 122.820 -0.048 0.000 1.902 159 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 159 A C 2.218 179.683 177.584 -0.198 0.000 1.181 159 A CA 1.755 53.716 52.037 -0.127 0.000 0.623 159 A CB -0.960 17.962 19.000 -0.130 0.000 0.818 159 A HN 0.384 nan 8.150 nan 0.000 0.443 160 V N 0.229 120.042 119.914 -0.168 0.000 2.287 160 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 160 V C 2.464 178.415 176.094 -0.239 0.000 1.053 160 V CA 2.468 64.614 62.300 -0.257 0.000 1.027 160 V CB -0.742 30.903 31.823 -0.297 0.000 0.646 160 V HN 0.561 nan 8.190 nan 0.000 0.447 161 K N -0.345 120.023 120.400 -0.054 0.000 2.063 161 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 161 K C 2.298 178.894 176.600 -0.008 0.000 1.048 161 K CA 1.679 58.005 56.287 0.065 0.000 0.928 161 K CB -0.253 32.343 32.500 0.160 0.000 0.713 161 K HN 0.558 nan 8.250 nan 0.000 0.442 162 Q N 0.523 120.298 119.800 -0.042 0.000 2.084 162 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 162 Q C 2.224 178.173 176.000 -0.084 0.000 0.978 162 Q CA 1.181 56.955 55.803 -0.049 0.000 0.844 162 Q CB -0.131 28.576 28.738 -0.051 0.000 0.898 162 Q HN 0.323 nan 8.270 nan 0.000 0.426 163 L N 0.273 121.404 121.223 -0.153 0.000 2.156 163 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 163 L C 2.220 179.004 176.870 -0.143 0.000 1.095 163 L CA 0.640 55.379 54.840 -0.169 0.000 0.770 163 L CB -0.180 41.727 42.059 -0.254 0.000 0.914 163 L HN 0.210 nan 8.230 nan 0.000 0.439 164 L N -0.814 120.311 121.223 -0.162 0.000 2.109 164 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 164 L C 2.823 179.655 176.870 -0.064 0.000 1.086 164 L CA 0.892 55.645 54.840 -0.144 0.000 0.760 164 L CB -0.674 41.264 42.059 -0.203 0.000 0.910 164 L HN 0.214 nan 8.230 nan 0.000 0.437 165 A N 0.628 123.427 122.820 -0.035 0.000 1.933 165 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 165 A C 1.805 179.379 177.584 -0.017 0.000 1.175 165 A CA 1.736 53.768 52.037 -0.008 0.000 0.628 165 A CB -0.680 18.325 19.000 0.008 0.000 0.814 165 A HN 0.316 nan 8.150 nan 0.000 0.444 166 K N 0.000 120.382 120.400 -0.030 0.000 2.780 166 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 166 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 166 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543