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 2z0k_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSPSARRVQG ALETRGFGHL KVVELPASTR TAKEAAQAVG AEVGQIVKSL DATA SEQUENCE VFVGEKGAYL FLVSGKNRLD LGKATRLVGG PLRQATPEEV RELTGFAIGG DATA SEQUENCE VPPVGHNTPL PAYLDEDLLG YPEVWAAGGT PRALFRATPK ELLALTGAQV DATA SEQUENCE ADLKEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.896 176.870 0.043 0.000 1.165 3 L CA 0.000 54.866 54.840 0.043 0.000 0.813 3 L CB 0.000 42.087 42.059 0.046 0.000 0.961 4 S N 1.376 117.106 115.700 0.049 0.000 2.580 4 S HA 0.314 4.785 4.470 0.001 0.000 0.266 4 S C -1.968 172.664 174.600 0.054 0.000 1.354 4 S CA -0.677 57.551 58.200 0.047 0.000 1.008 4 S CB 0.866 64.097 63.200 0.052 0.000 0.898 4 S HN 0.478 nan 8.310 nan 0.000 0.555 5 P HA -0.114 nan 4.420 nan 0.000 0.213 5 P C 1.716 179.058 177.300 0.070 0.000 1.176 5 P CA 1.827 64.950 63.100 0.039 0.000 0.919 5 P CB -0.266 31.443 31.700 0.016 0.000 0.791 6 S N -0.767 114.988 115.700 0.092 0.000 2.387 6 S HA -0.211 4.260 4.470 0.001 0.000 0.230 6 S C 2.035 176.801 174.600 0.278 0.000 1.035 6 S CA 1.542 59.866 58.200 0.206 0.000 1.014 6 S CB -1.181 62.172 63.200 0.254 0.000 0.836 6 S HN 0.179 nan 8.310 nan 0.000 0.466 7 A N 1.536 124.460 122.820 0.174 0.000 1.930 7 A HA -0.087 4.234 4.320 0.001 0.000 0.217 7 A C 2.077 179.724 177.584 0.105 0.000 1.175 7 A CA 1.475 53.594 52.037 0.137 0.000 0.627 7 A CB -0.512 18.550 19.000 0.103 0.000 0.815 7 A HN 0.453 nan 8.150 nan 0.000 0.443 8 R N -0.287 120.265 120.500 0.087 0.000 2.092 8 R HA -0.143 4.198 4.340 0.001 0.000 0.231 8 R C 2.397 178.737 176.300 0.066 0.000 1.119 8 R CA 1.586 57.721 56.100 0.058 0.000 0.970 8 R CB -0.300 30.027 30.300 0.045 0.000 0.864 8 R HN 0.552 nan 8.270 nan 0.000 0.440 9 R N 0.131 120.695 120.500 0.107 0.000 2.091 9 R HA -0.105 4.235 4.340 0.001 0.000 0.238 9 R C 1.961 178.343 176.300 0.137 0.000 1.136 9 R CA 1.747 57.925 56.100 0.130 0.000 0.959 9 R CB -0.198 30.209 30.300 0.179 0.000 0.856 9 R HN 0.140 nan 8.270 nan 0.000 0.437 10 V N 0.807 120.807 119.914 0.144 0.000 2.358 10 V HA -0.206 3.914 4.120 0.001 0.000 0.246 10 V C 2.375 178.418 176.094 -0.084 0.000 1.047 10 V CA 1.942 64.256 62.300 0.023 0.000 1.035 10 V CB -0.524 31.297 31.823 -0.004 0.000 0.658 10 V HN 0.389 nan 8.190 nan 0.000 0.452 11 Q N 1.090 120.857 119.800 -0.054 0.000 2.096 11 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 11 Q C 2.168 178.126 176.000 -0.070 0.000 0.982 11 Q CA 2.316 58.066 55.803 -0.090 0.000 0.850 11 Q CB -1.064 27.653 28.738 -0.035 0.000 0.901 11 Q HN 0.545 nan 8.270 nan 0.000 0.422 12 G N -0.172 108.614 108.800 -0.024 0.000 2.440 12 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 12 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 12 G C 1.478 176.366 174.900 -0.019 0.000 1.154 12 G CA 1.103 46.197 45.100 -0.011 0.000 0.767 12 G HN 0.546 nan 8.290 nan 0.000 0.552 13 A N 0.499 123.303 122.820 -0.027 0.000 1.930 13 A HA 0.128 4.449 4.320 0.001 0.000 0.217 13 A C 2.435 179.980 177.584 -0.065 0.000 1.175 13 A CA 1.204 53.219 52.037 -0.036 0.000 0.627 13 A CB -0.363 18.613 19.000 -0.041 0.000 0.815 13 A HN 0.358 nan 8.150 nan 0.000 0.443 14 L N -0.785 120.355 121.223 -0.138 0.000 2.046 14 L HA -0.215 4.126 4.340 0.001 0.000 0.208 14 L C 2.599 179.466 176.870 -0.005 0.000 1.077 14 L CA 1.681 56.433 54.840 -0.146 0.000 0.747 14 L CB -0.599 41.266 42.059 -0.325 0.000 0.896 14 L HN 0.471 nan 8.230 nan 0.000 0.432 15 E N -0.389 119.795 120.200 -0.026 0.000 2.028 15 E HA -0.178 4.173 4.350 0.001 0.000 0.191 15 E C 2.098 178.708 176.600 0.017 0.000 0.988 15 E CA 1.791 58.192 56.400 0.002 0.000 0.799 15 E CB -0.145 29.549 29.700 -0.010 0.000 0.755 15 E HN 0.392 nan 8.360 nan 0.000 0.447 16 T N 1.018 115.580 114.554 0.014 0.000 2.849 16 T HA -0.114 4.236 4.350 0.001 0.000 0.270 16 T C 1.623 176.346 174.700 0.039 0.000 1.066 16 T CA 0.838 62.948 62.100 0.018 0.000 1.130 16 T CB -0.060 68.816 68.868 0.013 0.000 0.864 16 T HN 0.059 nan 8.240 nan 0.000 0.481 17 R N 0.278 120.830 120.500 0.085 0.000 2.276 17 R HA 0.136 4.477 4.340 0.001 0.000 0.203 17 R C 1.879 178.268 176.300 0.148 0.000 1.017 17 R CA 0.769 56.974 56.100 0.176 0.000 1.010 17 R CB -0.153 30.321 30.300 0.289 0.000 0.900 17 R HN 0.547 nan 8.270 nan 0.000 0.469 18 G N 0.202 109.024 108.800 0.038 0.000 2.144 18 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 18 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 18 G C 0.173 174.887 174.900 -0.309 0.000 0.988 18 G CA -0.369 44.636 45.100 -0.158 0.000 0.659 18 G HN 0.317 nan 8.290 nan 0.000 0.522 19 F N 1.498 121.461 119.950 0.022 0.000 2.923 19 F HA 0.440 4.968 4.527 0.001 0.000 0.314 19 F C 2.047 177.788 175.800 -0.100 0.000 1.196 19 F CA 0.159 58.168 58.000 0.015 0.000 1.320 19 F CB 0.667 39.601 39.000 -0.111 0.000 0.953 19 F HN 0.135 nan 8.300 nan 0.000 0.505 20 G N 0.204 109.069 108.800 0.108 0.000 2.479 20 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 20 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 20 G C 1.621 176.543 174.900 0.038 0.000 1.115 20 G CA 1.088 46.212 45.100 0.041 0.000 0.757 20 G HN 0.576 nan 8.290 nan 0.000 0.560 21 H N -0.340 118.731 119.070 0.002 0.000 2.546 21 H HA 0.157 4.714 4.556 0.001 0.000 0.277 21 H C 0.790 176.127 175.328 0.016 0.000 1.004 21 H CA -0.051 55.999 56.048 0.005 0.000 1.231 21 H CB -0.523 29.239 29.762 0.001 0.000 1.382 21 H HN 0.190 nan 8.280 nan 0.000 0.580 22 L N 2.246 123.200 121.223 -0.448 0.000 2.331 22 L HA 0.237 4.578 4.340 0.001 0.000 0.278 22 L C 0.065 176.835 176.870 -0.166 0.000 1.106 22 L CA -0.302 54.353 54.840 -0.309 0.000 0.824 22 L CB 0.843 42.695 42.059 -0.344 0.000 1.142 22 L HN -0.046 nan 8.230 nan 0.000 0.443 23 K N 3.363 123.726 120.400 -0.062 0.000 2.323 23 K HA 0.435 4.755 4.320 0.001 0.000 0.259 23 K C -0.755 175.889 176.600 0.074 0.000 0.947 23 K CA -0.731 55.551 56.287 -0.009 0.000 0.819 23 K CB 2.414 34.928 32.500 0.023 0.000 1.109 23 K HN 0.206 nan 8.250 nan 0.000 0.429 24 V N 3.109 123.056 119.914 0.056 0.000 2.530 24 V HA 0.208 4.328 4.120 0.001 0.000 0.282 24 V C 0.167 176.339 176.094 0.131 0.000 1.048 24 V CA -0.691 61.691 62.300 0.138 0.000 0.997 24 V CB 1.257 33.130 31.823 0.084 0.000 0.987 24 V HN 0.527 nan 8.190 nan 0.000 0.477 25 V N 2.103 122.119 119.914 0.170 0.000 2.540 25 V HA 0.631 4.752 4.120 0.001 0.000 0.302 25 V C -0.432 175.729 176.094 0.111 0.000 1.035 25 V CA -0.810 61.572 62.300 0.136 0.000 0.873 25 V CB 1.725 33.648 31.823 0.168 0.000 0.992 25 V HN 0.854 nan 8.190 nan 0.000 0.428 26 E N 3.823 124.071 120.200 0.080 0.000 2.042 26 E HA 0.468 4.818 4.350 0.001 0.000 0.260 26 E C -0.710 175.916 176.600 0.043 0.000 0.975 26 E CA -0.676 55.761 56.400 0.061 0.000 0.799 26 E CB 0.805 30.538 29.700 0.056 0.000 1.131 26 E HN 0.698 nan 8.360 nan 0.000 0.423 27 L N 5.240 126.482 121.223 0.032 0.000 2.483 27 L HA 0.089 4.429 4.340 0.001 0.000 0.275 27 L C -1.157 175.714 176.870 0.002 0.000 1.220 27 L CA -1.287 53.559 54.840 0.009 0.000 0.833 27 L CB 0.044 42.092 42.059 -0.020 0.000 1.102 27 L HN 0.530 nan 8.230 nan 0.000 0.490 28 P HA 0.057 nan 4.420 nan 0.000 0.245 28 P C -0.397 176.894 177.300 -0.014 0.000 1.212 28 P CA 0.444 63.541 63.100 -0.005 0.000 0.774 28 P CB 0.510 32.208 31.700 -0.004 0.000 0.999 29 A N -0.610 122.195 122.820 -0.024 0.000 2.435 29 A HA 0.520 4.840 4.320 0.001 0.000 0.304 29 A C -0.085 177.478 177.584 -0.035 0.000 1.064 29 A CA -0.541 51.476 52.037 -0.033 0.000 0.727 29 A CB 1.302 20.273 19.000 -0.048 0.000 1.284 29 A HN -0.014 nan 8.150 nan 0.000 0.415 30 S N 0.053 115.734 115.700 -0.030 0.000 2.568 30 S HA 0.345 4.816 4.470 0.001 0.000 0.282 30 S C 1.065 175.640 174.600 -0.042 0.000 1.338 30 S CA 0.819 59.003 58.200 -0.027 0.000 1.045 30 S CB 0.196 63.384 63.200 -0.021 0.000 0.873 30 S HN 1.583 nan 8.310 nan 0.000 0.516 31 T N 1.532 116.066 114.554 -0.034 0.000 3.337 31 T HA 0.290 4.640 4.350 0.001 0.000 0.299 31 T C 1.182 175.866 174.700 -0.026 0.000 0.998 31 T CA -0.465 61.607 62.100 -0.046 0.000 0.948 31 T CB -0.080 68.759 68.868 -0.048 0.000 1.170 31 T HN 0.628 nan 8.240 nan 0.000 0.508 32 R N 2.057 122.547 120.500 -0.016 0.000 2.103 32 R HA -0.074 4.267 4.340 0.001 0.000 0.242 32 R C 0.832 177.128 176.300 -0.008 0.000 1.142 32 R CA 2.021 58.118 56.100 -0.005 0.000 0.960 32 R CB -0.439 29.859 30.300 -0.002 0.000 0.858 32 R HN 0.622 nan 8.270 nan 0.000 0.439 33 T N -4.605 109.938 114.554 -0.017 0.000 2.932 33 T HA 0.596 4.947 4.350 0.001 0.000 0.289 33 T C 0.970 175.652 174.700 -0.030 0.000 1.039 33 T CA -0.446 61.644 62.100 -0.017 0.000 1.024 33 T CB 1.877 70.737 68.868 -0.015 0.000 1.090 33 T HN 0.133 nan 8.240 nan 0.000 0.496 34 A N 1.383 124.188 122.820 -0.026 0.000 1.917 34 A HA -0.139 4.182 4.320 0.001 0.000 0.219 34 A C 2.275 179.825 177.584 -0.057 0.000 1.182 34 A CA 2.294 54.307 52.037 -0.039 0.000 0.633 34 A CB -1.036 17.949 19.000 -0.024 0.000 0.819 34 A HN 1.003 nan 8.150 nan 0.000 0.448 35 K N -0.264 120.110 120.400 -0.044 0.000 2.009 35 K HA -0.229 4.092 4.320 0.001 0.000 0.210 35 K C 1.966 178.526 176.600 -0.065 0.000 1.049 35 K CA 1.931 58.188 56.287 -0.049 0.000 0.929 35 K CB -0.244 32.235 32.500 -0.034 0.000 0.714 35 K HN 0.661 nan 8.250 nan 0.000 0.440 36 E N -0.095 120.070 120.200 -0.059 0.000 2.072 36 E HA -0.175 4.176 4.350 0.001 0.000 0.191 36 E C 2.044 178.583 176.600 -0.101 0.000 0.985 36 E CA 0.900 57.259 56.400 -0.068 0.000 0.801 36 E CB -0.141 29.529 29.700 -0.050 0.000 0.750 36 E HN 0.447 nan 8.360 nan 0.000 0.452 37 A N 1.853 124.609 122.820 -0.107 0.000 1.865 37 A HA -0.190 4.131 4.320 0.001 0.000 0.217 37 A C 2.460 179.898 177.584 -0.244 0.000 1.191 37 A CA 1.954 53.897 52.037 -0.156 0.000 0.623 37 A CB -0.812 18.114 19.000 -0.122 0.000 0.826 37 A HN 0.301 nan 8.150 nan 0.000 0.444 38 A N -1.054 121.642 122.820 -0.207 0.000 1.908 38 A HA -0.248 4.072 4.320 0.001 0.000 0.218 38 A C 2.216 179.665 177.584 -0.225 0.000 1.181 38 A CA 1.913 53.806 52.037 -0.239 0.000 0.627 38 A CB -0.596 18.308 19.000 -0.160 0.000 0.818 38 A HN 0.685 nan 8.150 nan 0.000 0.445 39 Q N -0.757 118.946 119.800 -0.163 0.000 2.119 39 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 39 Q C 2.134 178.039 176.000 -0.158 0.000 0.972 39 Q CA 1.242 56.965 55.803 -0.133 0.000 0.847 39 Q CB -0.301 28.381 28.738 -0.092 0.000 0.903 39 Q HN 0.619 nan 8.270 nan 0.000 0.433 40 A N 0.216 122.923 122.820 -0.187 0.000 1.972 40 A HA -0.103 4.218 4.320 0.001 0.000 0.219 40 A C 1.804 179.225 177.584 -0.272 0.000 1.169 40 A CA 1.565 53.486 52.037 -0.193 0.000 0.635 40 A CB -0.227 18.666 19.000 -0.180 0.000 0.810 40 A HN 0.414 nan 8.150 nan 0.000 0.446 41 V N -4.825 114.835 119.914 -0.424 0.000 3.427 41 V HA 0.573 4.694 4.120 0.001 0.000 0.305 41 V C 1.146 177.020 176.094 -0.367 0.000 1.412 41 V CA 0.465 62.423 62.300 -0.571 0.000 1.086 41 V CB -0.723 30.257 31.823 -1.405 0.000 0.964 41 V HN 1.409 nan 8.190 nan 0.000 0.439 42 G N 0.439 109.089 108.800 -0.249 0.000 2.198 42 G HA2 -0.059 3.902 3.960 0.001 0.000 0.260 42 G HA3 -0.059 3.902 3.960 0.001 0.000 0.260 42 G C 0.321 175.145 174.900 -0.127 0.000 1.025 42 G CA 0.586 45.599 45.100 -0.144 0.000 0.769 42 G HN 1.616 nan 8.290 nan 0.000 0.507 43 A N -0.796 121.900 122.820 -0.207 0.000 2.256 43 A HA 0.804 5.125 4.320 0.001 0.000 0.318 43 A C 0.342 177.850 177.584 -0.128 0.000 1.103 43 A CA -0.420 51.528 52.037 -0.148 0.000 0.860 43 A CB 0.765 19.628 19.000 -0.228 0.000 1.182 43 A HN 0.446 nan 8.150 nan 0.000 0.501 44 E N -0.292 119.841 120.200 -0.112 0.000 2.331 44 E HA 0.189 4.540 4.350 0.001 0.000 0.272 44 E C 0.825 177.340 176.600 -0.141 0.000 1.036 44 E CA -0.355 55.989 56.400 -0.094 0.000 0.864 44 E CB 1.613 31.284 29.700 -0.049 0.000 1.035 44 E HN 0.403 nan 8.360 nan 0.000 0.408 45 V N 3.830 123.691 119.914 -0.088 0.000 2.469 45 V HA -0.203 3.917 4.120 0.001 0.000 0.251 45 V C 1.778 177.818 176.094 -0.089 0.000 1.064 45 V CA 2.653 64.904 62.300 -0.082 0.000 1.066 45 V CB -0.579 31.220 31.823 -0.041 0.000 0.667 45 V HN 0.929 nan 8.190 nan 0.000 0.461 46 G N -1.427 107.329 108.800 -0.074 0.000 2.470 46 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 46 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 46 G C 1.336 176.057 174.900 -0.298 0.000 1.121 46 G CA 0.730 45.818 45.100 -0.021 0.000 0.766 46 G HN 0.637 nan 8.290 nan 0.000 0.553 47 Q N -0.492 118.957 119.800 -0.585 0.000 2.435 47 Q HA 0.123 4.464 4.340 0.001 0.000 0.207 47 Q C 0.326 176.233 176.000 -0.155 0.000 0.956 47 Q CA 0.005 55.456 55.803 -0.588 0.000 0.917 47 Q CB 0.342 28.807 28.738 -0.456 0.000 0.997 47 Q HN 0.334 nan 8.270 nan 0.000 0.497 48 I N 1.494 122.002 120.570 -0.104 0.000 2.474 48 I HA 0.072 4.243 4.170 0.001 0.000 0.287 48 I C 0.081 176.186 176.117 -0.021 0.000 1.048 48 I CA -0.452 60.825 61.300 -0.037 0.000 1.383 48 I CB 1.058 39.026 38.000 -0.053 0.000 1.412 48 I HN -0.216 nan 8.210 nan 0.000 0.531 49 V N 7.246 127.145 119.914 -0.025 0.000 2.350 49 V HA 0.282 4.402 4.120 0.001 0.000 0.276 49 V C 0.312 176.405 176.094 -0.002 0.000 1.028 49 V CA -0.917 61.373 62.300 -0.017 0.000 0.860 49 V CB 0.887 32.673 31.823 -0.062 0.000 0.990 49 V HN 0.597 nan 8.190 nan 0.000 0.453 50 K N 2.980 123.401 120.400 0.036 0.000 2.253 50 K HA 0.437 4.758 4.320 0.001 0.000 0.277 50 K C -0.110 176.548 176.600 0.098 0.000 1.053 50 K CA -0.185 56.136 56.287 0.057 0.000 0.892 50 K CB 1.239 33.779 32.500 0.067 0.000 1.102 50 K HN 0.593 nan 8.250 nan 0.000 0.469 51 S N 4.177 119.933 115.700 0.093 0.000 2.411 51 S HA 0.238 4.708 4.470 0.001 0.000 0.304 51 S C -0.110 174.599 174.600 0.181 0.000 1.098 51 S CA -0.612 57.673 58.200 0.141 0.000 1.068 51 S CB -0.073 63.202 63.200 0.125 0.000 1.032 51 S HN 0.359 nan 8.310 nan 0.000 0.511 52 L N 3.660 125.052 121.223 0.281 0.000 2.282 52 L HA 0.552 4.892 4.340 0.001 0.000 0.288 52 L C -0.394 176.766 176.870 0.484 0.000 1.033 52 L CA -0.892 54.162 54.840 0.357 0.000 0.807 52 L CB 1.243 43.612 42.059 0.516 0.000 1.209 52 L HN 0.244 nan 8.230 nan 0.000 0.423 53 V N 3.735 123.799 119.914 0.249 0.000 2.394 53 V HA 0.442 4.562 4.120 0.001 0.000 0.282 53 V C -0.399 175.749 176.094 0.091 0.000 1.031 53 V CA -0.219 62.230 62.300 0.247 0.000 0.881 53 V CB 1.362 33.225 31.823 0.068 0.000 0.982 53 V HN 0.404 nan 8.190 nan 0.000 0.451 54 F N 2.771 122.904 119.950 0.304 0.000 2.551 54 F HA 0.616 5.144 4.527 0.001 0.000 0.316 54 F C -0.043 175.928 175.800 0.285 0.000 1.089 54 F CA -0.976 57.187 58.000 0.272 0.000 0.915 54 F CB 2.204 41.391 39.000 0.312 0.000 1.186 54 F HN 0.163 nan 8.300 nan 0.000 0.456 55 V N 2.442 122.540 119.914 0.305 0.000 2.439 55 V HA 0.696 4.817 4.120 0.001 0.000 0.282 55 V C 0.385 176.662 176.094 0.305 0.000 1.039 55 V CA -0.461 61.986 62.300 0.245 0.000 0.913 55 V CB 1.006 32.899 31.823 0.117 0.000 0.983 55 V HN 0.900 nan 8.190 nan 0.000 0.460 56 G N 2.523 111.537 108.800 0.357 0.000 2.667 56 G HA2 0.496 4.457 3.960 0.001 0.000 0.310 56 G HA3 0.496 4.457 3.960 0.001 0.000 0.310 56 G C 0.311 175.342 174.900 0.220 0.000 1.259 56 G CA -0.365 44.948 45.100 0.356 0.000 1.019 56 G HN 0.686 nan 8.290 nan 0.000 0.496 57 E N -0.302 120.003 120.200 0.176 0.000 2.077 57 E HA -0.096 4.254 4.350 0.001 0.000 0.193 57 E C 1.546 178.208 176.600 0.103 0.000 0.989 57 E CA 0.940 57.410 56.400 0.116 0.000 0.800 57 E CB 0.074 29.829 29.700 0.092 0.000 0.746 57 E HN 0.385 nan 8.360 nan 0.000 0.452 58 K N -0.087 120.392 120.400 0.131 0.000 2.358 58 K HA 0.212 4.533 4.320 0.001 0.000 0.197 58 K C 0.326 176.954 176.600 0.048 0.000 1.025 58 K CA 0.155 56.496 56.287 0.090 0.000 1.104 58 K CB 1.496 34.056 32.500 0.099 0.000 0.855 58 K HN 0.105 nan 8.250 nan 0.000 0.531 59 G N 0.354 109.176 108.800 0.036 0.000 2.317 59 G HA2 0.453 4.414 3.960 0.001 0.000 0.293 59 G HA3 0.453 4.414 3.960 0.001 0.000 0.293 59 G C -1.881 172.901 174.900 -0.197 0.000 1.287 59 G CA -0.524 44.508 45.100 -0.113 0.000 0.850 59 G HN 0.073 nan 8.290 nan 0.000 0.515 60 A N -1.134 121.489 122.820 -0.329 0.000 2.311 60 A HA 0.952 5.272 4.320 0.001 0.000 0.334 60 A C -1.516 175.753 177.584 -0.526 0.000 1.139 60 A CA -0.579 51.328 52.037 -0.217 0.000 0.830 60 A CB 1.083 20.049 19.000 -0.057 0.000 1.234 60 A HN 1.035 nan 8.150 nan 0.000 0.483 61 Y N -0.653 119.763 120.300 0.194 0.000 2.524 61 Y HA 0.543 5.094 4.550 0.001 0.000 0.347 61 Y C -0.595 175.402 175.900 0.162 0.000 1.005 61 Y CA -0.744 57.445 58.100 0.148 0.000 1.025 61 Y CB 2.108 40.674 38.460 0.177 0.000 1.275 61 Y HN 0.593 nan 8.280 nan 0.000 0.460 62 L N 3.396 124.710 121.223 0.151 0.000 2.287 62 L HA 0.625 4.966 4.340 0.001 0.000 0.287 62 L C -1.839 175.007 176.870 -0.040 0.000 1.022 62 L CA -0.571 54.358 54.840 0.149 0.000 0.814 62 L CB 0.101 42.240 42.059 0.134 0.000 1.217 62 L HN 0.447 nan 8.230 nan 0.000 0.420 63 F N 5.723 125.843 119.950 0.283 0.000 2.449 63 F HA 0.478 5.006 4.527 0.001 0.000 0.342 63 F C -0.342 175.555 175.800 0.160 0.000 1.127 63 F CA -0.506 57.620 58.000 0.210 0.000 0.975 63 F CB 1.407 40.476 39.000 0.114 0.000 1.146 63 F HN 0.217 nan 8.300 nan 0.000 0.444 64 L N 5.447 126.819 121.223 0.248 0.000 2.272 64 L HA 0.503 4.844 4.340 0.001 0.000 0.284 64 L C -0.704 176.261 176.870 0.158 0.000 1.045 64 L CA -0.672 54.265 54.840 0.161 0.000 0.842 64 L CB 0.634 42.747 42.059 0.089 0.000 1.224 64 L HN 0.290 nan 8.230 nan 0.000 0.430 65 V N 1.756 121.759 119.914 0.148 0.000 2.483 65 V HA 0.255 4.376 4.120 0.001 0.000 0.295 65 V C 0.560 176.705 176.094 0.085 0.000 1.035 65 V CA -0.474 61.896 62.300 0.116 0.000 0.896 65 V CB 1.905 33.794 31.823 0.110 0.000 0.986 65 V HN 0.770 nan 8.190 nan 0.000 0.447 66 S N 3.355 119.107 115.700 0.086 0.000 2.560 66 S HA 0.182 4.653 4.470 0.001 0.000 0.284 66 S C 1.562 176.196 174.600 0.058 0.000 1.327 66 S CA 0.230 58.482 58.200 0.086 0.000 1.055 66 S CB 1.046 64.326 63.200 0.134 0.000 0.868 66 S HN 1.082 nan 8.310 nan 0.000 0.506 67 G N 3.720 112.539 108.800 0.030 0.000 2.479 67 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 67 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 67 G C 1.256 176.169 174.900 0.021 0.000 1.115 67 G CA 1.067 46.174 45.100 0.012 0.000 0.757 67 G HN 0.873 nan 8.290 nan 0.000 0.560 68 K N -0.542 119.883 120.400 0.042 0.000 2.426 68 K HA 0.145 4.466 4.320 0.001 0.000 0.193 68 K C 0.116 176.741 176.600 0.040 0.000 1.028 68 K CA -0.087 56.228 56.287 0.045 0.000 1.047 68 K CB 0.201 32.746 32.500 0.074 0.000 0.821 68 K HN 0.090 nan 8.250 nan 0.000 0.513 69 N N 1.461 120.186 118.700 0.042 0.000 2.404 69 N HA 0.214 4.955 4.740 0.001 0.000 0.297 69 N C -1.301 174.221 175.510 0.020 0.000 1.163 69 N CA -0.723 52.344 53.050 0.030 0.000 0.864 69 N CB 1.771 40.279 38.487 0.034 0.000 1.247 69 N HN -0.009 nan 8.380 nan 0.000 0.510 70 R N 0.952 121.455 120.500 0.006 0.000 2.338 70 R HA 0.377 4.718 4.340 0.001 0.000 0.317 70 R C -1.010 175.272 176.300 -0.030 0.000 0.968 70 R CA -0.714 55.385 56.100 -0.003 0.000 0.849 70 R CB 0.213 30.510 30.300 -0.006 0.000 1.128 70 R HN 0.537 nan 8.270 nan 0.000 0.448 71 L N 3.558 124.755 121.223 -0.043 0.000 2.513 71 L HA 0.162 4.503 4.340 0.001 0.000 0.272 71 L C -0.360 176.402 176.870 -0.179 0.000 1.187 71 L CA 0.799 55.557 54.840 -0.136 0.000 0.895 71 L CB 0.413 42.349 42.059 -0.205 0.000 1.147 71 L HN 0.650 nan 8.230 nan 0.000 0.483 72 D N 4.428 124.703 120.400 -0.208 0.000 2.365 72 D HA 0.002 4.642 4.640 0.001 0.000 0.237 72 D C 0.936 177.058 176.300 -0.296 0.000 1.190 72 D CA -0.371 53.515 54.000 -0.191 0.000 0.867 72 D CB 1.152 41.868 40.800 -0.141 0.000 1.050 72 D HN 0.677 nan 8.370 nan 0.000 0.491 73 L N 5.091 126.154 121.223 -0.267 0.000 2.131 73 L HA 0.039 4.380 4.340 0.001 0.000 0.210 73 L C 2.092 178.810 176.870 -0.253 0.000 1.092 73 L CA 2.005 56.654 54.840 -0.319 0.000 0.759 73 L CB -0.543 41.416 42.059 -0.167 0.000 0.903 73 L HN 0.569 nan 8.230 nan 0.000 0.435 74 G N -0.762 107.933 108.800 -0.176 0.000 2.421 74 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 74 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 74 G C 1.680 176.484 174.900 -0.160 0.000 1.171 74 G CA 0.765 45.784 45.100 -0.136 0.000 0.775 74 G HN 0.402 nan 8.290 nan 0.000 0.543 75 K N 0.617 120.909 120.400 -0.180 0.000 2.026 75 K HA 0.049 4.370 4.320 0.001 0.000 0.208 75 K C 2.976 179.431 176.600 -0.243 0.000 1.048 75 K CA 0.990 57.171 56.287 -0.177 0.000 0.929 75 K CB -0.266 32.140 32.500 -0.156 0.000 0.713 75 K HN 0.253 nan 8.250 nan 0.000 0.439 76 A N 1.159 123.750 122.820 -0.381 0.000 1.883 76 A HA -0.189 4.132 4.320 0.001 0.000 0.217 76 A C 2.286 179.675 177.584 -0.324 0.000 1.186 76 A CA 2.214 53.949 52.037 -0.504 0.000 0.624 76 A CB -1.130 17.185 19.000 -1.142 0.000 0.822 76 A HN 0.269 nan 8.150 nan 0.000 0.444 77 T N -0.809 113.580 114.554 -0.274 0.000 2.720 77 T HA -0.185 4.166 4.350 0.001 0.000 0.268 77 T C 2.065 176.678 174.700 -0.145 0.000 1.037 77 T CA 1.718 63.713 62.100 -0.175 0.000 1.144 77 T CB -0.247 68.545 68.868 -0.126 0.000 0.864 77 T HN 0.617 nan 8.240 nan 0.000 0.444 78 R N 0.543 120.960 120.500 -0.138 0.000 2.073 78 R HA 0.000 4.341 4.340 0.001 0.000 0.234 78 R C 2.407 178.642 176.300 -0.109 0.000 1.134 78 R CA 1.178 57.217 56.100 -0.102 0.000 0.952 78 R CB -0.490 29.759 30.300 -0.086 0.000 0.850 78 R HN 0.343 nan 8.270 nan 0.000 0.433 79 L N 0.182 121.307 121.223 -0.163 0.000 2.013 79 L HA -0.209 4.131 4.340 0.001 0.000 0.212 79 L C 2.459 179.238 176.870 -0.152 0.000 1.073 79 L CA 1.312 56.041 54.840 -0.185 0.000 0.753 79 L CB -0.394 41.411 42.059 -0.423 0.000 0.890 79 L HN 0.116 nan 8.230 nan 0.000 0.432 80 V N -0.485 119.282 119.914 -0.244 0.000 2.548 80 V HA -0.060 4.061 4.120 0.001 0.000 0.249 80 V C 1.537 177.563 176.094 -0.113 0.000 1.055 80 V CA 1.439 63.595 62.300 -0.240 0.000 1.065 80 V CB -0.644 30.878 31.823 -0.502 0.000 0.681 80 V HN 0.765 nan 8.190 nan 0.000 0.462 81 G N -0.533 108.213 108.800 -0.091 0.000 2.165 81 G HA2 0.078 4.039 3.960 0.001 0.000 0.226 81 G HA3 0.078 4.039 3.960 0.001 0.000 0.226 81 G C 0.244 175.129 174.900 -0.024 0.000 1.035 81 G CA 0.143 45.219 45.100 -0.040 0.000 0.744 81 G HN 1.288 nan 8.290 nan 0.000 0.501 82 G N -0.913 107.865 108.800 -0.038 0.000 2.547 82 G HA2 0.804 4.764 3.960 0.001 0.000 0.291 82 G HA3 0.804 4.764 3.960 0.001 0.000 0.291 82 G C -3.013 171.885 174.900 -0.003 0.000 1.471 82 G CA -0.086 45.012 45.100 -0.003 0.000 0.798 82 G HN 0.406 nan 8.290 nan 0.000 0.504 83 P HA 0.335 nan 4.420 nan 0.000 0.266 83 P C -0.642 176.694 177.300 0.062 0.000 1.195 83 P CA 0.162 63.279 63.100 0.029 0.000 0.768 83 P CB 1.261 32.983 31.700 0.037 0.000 0.838 84 L N 2.702 123.964 121.223 0.064 0.000 2.376 84 L HA 0.664 5.004 4.340 0.001 0.000 0.258 84 L C 0.330 177.305 176.870 0.176 0.000 1.013 84 L CA -0.936 53.988 54.840 0.140 0.000 0.822 84 L CB 2.635 44.751 42.059 0.095 0.000 1.388 84 L HN 0.500 nan 8.230 nan 0.000 0.413 85 R N 0.895 121.559 120.500 0.274 0.000 2.604 85 R HA 0.363 4.704 4.340 0.001 0.000 0.270 85 R C -1.347 175.044 176.300 0.153 0.000 1.052 85 R CA -0.903 55.331 56.100 0.223 0.000 0.902 85 R CB 1.700 32.060 30.300 0.100 0.000 1.233 85 R HN 0.581 nan 8.270 nan 0.000 0.455 86 Q N 2.119 121.884 119.800 -0.058 0.000 2.286 86 Q HA 0.248 4.588 4.340 0.001 0.000 0.290 86 Q C -0.539 175.234 176.000 -0.377 0.000 1.049 86 Q CA 0.185 55.568 55.803 -0.701 0.000 0.923 86 Q CB 0.857 29.345 28.738 -0.417 0.000 1.183 86 Q HN 0.683 nan 8.270 nan 0.000 0.383 87 A N 3.755 126.321 122.820 -0.423 0.000 2.425 87 A HA 0.295 4.615 4.320 0.001 0.000 0.249 87 A C 0.297 177.790 177.584 -0.151 0.000 1.084 87 A CA 0.038 51.960 52.037 -0.192 0.000 0.781 87 A CB 0.298 19.214 19.000 -0.141 0.000 1.019 87 A HN 0.878 nan 8.150 nan 0.000 0.490 88 T N 0.510 115.011 114.554 -0.088 0.000 2.813 88 T HA 0.316 4.666 4.350 0.001 0.000 0.297 88 T C -1.856 172.809 174.700 -0.057 0.000 1.036 88 T CA -1.006 61.055 62.100 -0.065 0.000 1.044 88 T CB 0.396 69.239 68.868 -0.041 0.000 0.993 88 T HN 0.344 nan 8.240 nan 0.000 0.535 89 P HA -0.094 nan 4.420 nan 0.000 0.216 89 P C 1.258 178.543 177.300 -0.026 0.000 1.150 89 P CA 1.057 64.139 63.100 -0.031 0.000 0.843 89 P CB 0.051 31.738 31.700 -0.021 0.000 0.787 90 E N -0.216 119.969 120.200 -0.025 0.000 2.047 90 E HA -0.172 4.178 4.350 0.001 0.000 0.191 90 E C 1.929 178.514 176.600 -0.026 0.000 0.987 90 E CA 1.230 57.617 56.400 -0.022 0.000 0.799 90 E CB -0.841 28.847 29.700 -0.019 0.000 0.752 90 E HN 0.418 nan 8.360 nan 0.000 0.449 91 E N 0.108 120.290 120.200 -0.030 0.000 2.106 91 E HA -0.125 4.225 4.350 0.001 0.000 0.192 91 E C 2.067 178.646 176.600 -0.036 0.000 0.984 91 E CA 0.972 57.354 56.400 -0.030 0.000 0.806 91 E CB -0.009 29.672 29.700 -0.031 0.000 0.750 91 E HN 0.047 nan 8.360 nan 0.000 0.458 92 V N 1.400 121.290 119.914 -0.041 0.000 2.287 92 V HA -0.297 3.824 4.120 0.001 0.000 0.248 92 V C 2.471 178.546 176.094 -0.032 0.000 1.053 92 V CA 2.103 64.378 62.300 -0.042 0.000 1.027 92 V CB -0.507 31.296 31.823 -0.033 0.000 0.646 92 V HN 0.227 nan 8.190 nan 0.000 0.447 93 R N -0.013 120.474 120.500 -0.022 0.000 2.073 93 R HA -0.186 4.155 4.340 0.001 0.000 0.234 93 R C 2.305 178.579 176.300 -0.043 0.000 1.134 93 R CA 1.989 58.073 56.100 -0.027 0.000 0.952 93 R CB -0.222 30.062 30.300 -0.026 0.000 0.850 93 R HN 0.627 nan 8.270 nan 0.000 0.433 94 E N 0.384 120.562 120.200 -0.036 0.000 2.077 94 E HA -0.192 4.159 4.350 0.001 0.000 0.193 94 E C 2.161 178.742 176.600 -0.031 0.000 0.989 94 E CA 1.393 57.773 56.400 -0.034 0.000 0.800 94 E CB -0.074 29.611 29.700 -0.025 0.000 0.746 94 E HN 0.378 nan 8.360 nan 0.000 0.452 95 L N 0.538 121.741 121.223 -0.033 0.000 1.988 95 L HA -0.143 4.198 4.340 0.001 0.000 0.207 95 L C 2.972 179.820 176.870 -0.037 0.000 1.071 95 L CA 1.770 56.591 54.840 -0.031 0.000 0.744 95 L CB -0.750 41.288 42.059 -0.036 0.000 0.893 95 L HN 0.291 nan 8.230 nan 0.000 0.433 96 T N -3.910 110.587 114.554 -0.095 0.000 2.976 96 T HA 0.168 4.519 4.350 0.001 0.000 0.257 96 T C 1.499 176.247 174.700 0.080 0.000 1.051 96 T CA 0.766 62.782 62.100 -0.139 0.000 1.141 96 T CB 0.467 69.064 68.868 -0.451 0.000 0.881 96 T HN 0.490 nan 8.240 nan 0.000 0.461 97 G N 0.661 109.428 108.800 -0.054 0.000 2.159 97 G HA2 -0.086 3.875 3.960 0.001 0.000 0.227 97 G HA3 -0.086 3.875 3.960 0.001 0.000 0.227 97 G C -0.121 174.452 174.900 -0.546 0.000 0.986 97 G CA -0.106 44.818 45.100 -0.293 0.000 0.651 97 G HN 0.579 nan 8.290 nan 0.000 0.523 98 F N 0.414 120.348 119.950 -0.027 0.000 2.611 98 F HA 0.823 5.351 4.527 0.001 0.000 0.324 98 F C 0.492 176.279 175.800 -0.021 0.000 1.061 98 F CA -0.626 57.371 58.000 -0.005 0.000 0.954 98 F CB 1.866 40.882 39.000 0.026 0.000 1.301 98 F HN 0.273 nan 8.300 nan 0.000 0.482 99 A N 1.994 124.926 122.820 0.186 0.000 2.303 99 A HA 0.684 5.005 4.320 0.001 0.000 0.317 99 A C -0.126 177.510 177.584 0.087 0.000 1.149 99 A CA -0.762 51.331 52.037 0.093 0.000 0.822 99 A CB 0.335 19.372 19.000 0.061 0.000 1.131 99 A HN 0.670 nan 8.150 nan 0.000 0.493 100 I N -0.146 120.451 120.570 0.046 0.000 2.880 100 I HA 0.354 4.525 4.170 0.001 0.000 0.296 100 I C 0.895 177.033 176.117 0.034 0.000 1.220 100 I CA 1.434 62.752 61.300 0.031 0.000 1.435 100 I CB -0.861 37.143 38.000 0.007 0.000 1.339 100 I HN 1.565 nan 8.210 nan 0.000 0.583 101 G N 3.496 112.314 108.800 0.031 0.000 2.194 101 G HA2 -0.162 3.798 3.960 0.001 0.000 0.236 101 G HA3 -0.162 3.798 3.960 0.001 0.000 0.236 101 G C 0.705 175.624 174.900 0.033 0.000 0.987 101 G CA 0.143 45.259 45.100 0.026 0.000 0.635 101 G HN 1.569 nan 8.290 nan 0.000 0.520 102 G N -0.689 108.140 108.800 0.048 0.000 3.738 102 G HA2 0.469 4.430 3.960 0.001 0.000 0.241 102 G HA3 0.469 4.430 3.960 0.001 0.000 0.241 102 G C 0.280 175.188 174.900 0.013 0.000 1.068 102 G CA 0.640 45.771 45.100 0.053 0.000 0.899 102 G HN 1.004 nan 8.290 nan 0.000 0.519 103 V N 4.156 124.079 119.914 0.015 0.000 2.458 103 V HA 0.172 4.292 4.120 0.001 0.000 0.287 103 V C -1.391 174.661 176.094 -0.070 0.000 1.009 103 V CA -0.681 61.599 62.300 -0.033 0.000 1.091 103 V CB 0.746 32.584 31.823 0.025 0.000 0.960 103 V HN 0.220 nan 8.190 nan 0.000 0.476 104 P HA 0.355 nan 4.420 nan 0.000 0.280 104 P C -2.370 174.928 177.300 -0.002 0.000 1.272 104 P CA -2.077 60.944 63.100 -0.132 0.000 0.819 104 P CB 1.527 33.023 31.700 -0.339 0.000 1.122 105 P HA 0.030 nan 4.420 nan 0.000 0.249 105 P C 0.314 177.464 177.300 -0.251 0.000 1.229 105 P CA 0.524 63.587 63.100 -0.061 0.000 0.788 105 P CB 0.315 32.014 31.700 -0.003 0.000 1.072 106 V N -6.381 113.341 119.914 -0.320 0.000 3.206 106 V HA 0.859 4.979 4.120 0.001 0.000 0.305 106 V C 0.558 176.472 176.094 -0.300 0.000 1.257 106 V CA -0.406 61.682 62.300 -0.353 0.000 1.057 106 V CB 0.885 32.590 31.823 -0.197 0.000 1.075 106 V HN 0.105 nan 8.190 nan 0.000 0.443 107 G N 0.248 108.965 108.800 -0.139 0.000 2.160 107 G HA2 -0.204 3.757 3.960 0.001 0.000 0.244 107 G HA3 -0.204 3.757 3.960 0.001 0.000 0.244 107 G C 0.028 175.140 174.900 0.353 0.000 1.022 107 G CA 0.807 45.965 45.100 0.098 0.000 0.741 107 G HN 1.341 nan 8.290 nan 0.000 0.508 108 H N -0.906 118.296 119.070 0.221 0.000 2.534 108 H HA 0.275 4.832 4.556 0.001 0.000 0.364 108 H C 1.476 176.879 175.328 0.125 0.000 1.328 108 H CA -0.468 55.731 56.048 0.251 0.000 1.415 108 H CB 0.488 30.348 29.762 0.164 0.000 1.573 108 H HN 0.066 nan 8.280 nan 0.000 0.601 109 N N -0.054 118.776 118.700 0.216 0.000 2.381 109 N HA -0.051 4.690 4.740 0.001 0.000 0.182 109 N C -0.330 175.229 175.510 0.082 0.000 1.025 109 N CA 1.009 54.114 53.050 0.092 0.000 0.888 109 N CB 0.285 38.792 38.487 0.034 0.000 0.965 109 N HN 0.424 nan 8.380 nan 0.000 0.438 110 T N 1.397 116.020 114.554 0.116 0.000 3.172 110 T HA 0.223 4.574 4.350 0.001 0.000 0.320 110 T C -2.873 171.884 174.700 0.096 0.000 1.085 110 T CA -1.038 61.105 62.100 0.073 0.000 1.052 110 T CB 3.173 72.063 68.868 0.035 0.000 1.107 110 T HN -0.065 nan 8.240 nan 0.000 0.458 111 P HA 0.311 nan 4.420 nan 0.000 0.271 111 P C -0.867 176.442 177.300 0.015 0.000 1.233 111 P CA -0.326 62.789 63.100 0.024 0.000 0.764 111 P CB 0.636 32.331 31.700 -0.008 0.000 0.825 112 L N 5.913 127.158 121.223 0.037 0.000 2.334 112 L HA 0.455 4.796 4.340 0.001 0.000 0.275 112 L C -2.011 174.839 176.870 -0.033 0.000 1.036 112 L CA -2.609 52.227 54.840 -0.006 0.000 0.807 112 L CB 0.902 42.987 42.059 0.043 0.000 1.231 112 L HN 0.168 nan 8.230 nan 0.000 0.438 113 P HA 0.148 nan 4.420 nan 0.000 0.265 113 P C -0.995 176.244 177.300 -0.102 0.000 1.193 113 P CA 0.058 63.124 63.100 -0.057 0.000 0.765 113 P CB 0.818 32.558 31.700 0.068 0.000 0.823 114 A N 2.942 125.606 122.820 -0.261 0.000 2.423 114 A HA 0.764 5.085 4.320 0.001 0.000 0.304 114 A C -1.619 175.634 177.584 -0.551 0.000 1.104 114 A CA -0.475 51.388 52.037 -0.289 0.000 0.757 114 A CB 1.047 19.966 19.000 -0.136 0.000 1.313 114 A HN 0.455 nan 8.150 nan 0.000 0.423 115 Y N -0.255 119.899 120.300 -0.243 0.000 2.425 115 Y HA 0.596 5.147 4.550 0.001 0.000 0.344 115 Y C -0.388 175.495 175.900 -0.029 0.000 0.969 115 Y CA -0.462 57.553 58.100 -0.142 0.000 1.052 115 Y CB 2.273 40.618 38.460 -0.190 0.000 1.215 115 Y HN 0.697 nan 8.280 nan 0.000 0.451 116 L N 3.557 124.861 121.223 0.136 0.000 2.313 116 L HA 0.456 4.796 4.340 0.001 0.000 0.283 116 L C -0.465 176.479 176.870 0.124 0.000 1.013 116 L CA -0.789 54.116 54.840 0.108 0.000 0.816 116 L CB 1.008 43.096 42.059 0.049 0.000 1.236 116 L HN 0.611 nan 8.230 nan 0.000 0.419 117 D N 3.998 124.473 120.400 0.125 0.000 2.426 117 D HA -0.110 4.530 4.640 0.001 0.000 0.261 117 D C 1.232 177.579 176.300 0.078 0.000 1.245 117 D CA 0.495 54.557 54.000 0.103 0.000 0.917 117 D CB 1.007 41.867 40.800 0.100 0.000 1.123 117 D HN 0.775 nan 8.370 nan 0.000 0.508 118 E N 2.593 122.830 120.200 0.062 0.000 2.233 118 E HA -0.273 4.077 4.350 0.001 0.000 0.199 118 E C 0.635 177.250 176.600 0.025 0.000 1.004 118 E CA 1.163 57.587 56.400 0.039 0.000 0.819 118 E CB 0.030 29.747 29.700 0.028 0.000 0.738 118 E HN 0.356 nan 8.360 nan 0.000 0.478 119 D N 0.648 121.068 120.400 0.034 0.000 2.310 119 D HA -0.060 4.581 4.640 0.001 0.000 0.212 119 D C 1.827 178.153 176.300 0.044 0.000 0.965 119 D CA 0.621 54.631 54.000 0.016 0.000 0.879 119 D CB -0.021 40.806 40.800 0.046 0.000 0.921 119 D HN 0.322 nan 8.370 nan 0.000 0.510 120 L N -0.295 120.992 121.223 0.107 0.000 2.291 120 L HA -0.092 4.249 4.340 0.001 0.000 0.214 120 L C 1.671 178.614 176.870 0.123 0.000 1.120 120 L CA 0.174 55.128 54.840 0.190 0.000 0.799 120 L CB -0.036 42.103 42.059 0.135 0.000 0.925 120 L HN 0.022 nan 8.230 nan 0.000 0.446 121 L N -0.215 121.030 121.223 0.036 0.000 2.622 121 L HA -0.005 4.336 4.340 0.001 0.000 0.233 121 L C 2.183 179.021 176.870 -0.053 0.000 1.156 121 L CA 0.988 55.832 54.840 0.006 0.000 0.866 121 L CB -0.803 41.257 42.059 0.000 0.000 0.980 121 L HN 0.111 nan 8.230 nan 0.000 0.448 122 G N -2.413 106.288 108.800 -0.165 0.000 2.777 122 G HA2 -0.069 3.892 3.960 0.001 0.000 0.211 122 G HA3 -0.069 3.892 3.960 0.001 0.000 0.211 122 G C -0.010 174.659 174.900 -0.386 0.000 1.149 122 G CA -0.060 44.848 45.100 -0.319 0.000 0.785 122 G HN 0.202 nan 8.290 nan 0.000 0.536 123 Y N 0.053 120.362 120.300 0.016 0.000 2.387 123 Y HA 0.355 4.906 4.550 0.001 0.000 0.336 123 Y C -1.156 174.751 175.900 0.010 0.000 1.067 123 Y CA -2.614 55.498 58.100 0.019 0.000 1.114 123 Y CB 2.075 40.552 38.460 0.029 0.000 1.208 123 Y HN -0.133 nan 8.280 nan 0.000 0.458 124 P HA -0.072 nan 4.420 nan 0.000 0.219 124 P C -0.661 176.679 177.300 0.066 0.000 1.150 124 P CA 1.235 64.390 63.100 0.091 0.000 0.814 124 P CB 0.956 32.703 31.700 0.077 0.000 0.787 125 E N -0.502 119.741 120.200 0.071 0.000 2.331 125 E HA 0.451 4.802 4.350 0.001 0.000 0.275 125 E C -0.896 175.673 176.600 -0.053 0.000 0.895 125 E CA -1.043 55.335 56.400 -0.037 0.000 0.753 125 E CB 3.062 32.706 29.700 -0.094 0.000 1.216 125 E HN -0.180 nan 8.360 nan 0.000 0.434 126 V N -1.846 117.967 119.914 -0.169 0.000 3.141 126 V HA 0.693 4.814 4.120 0.001 0.000 0.312 126 V C -1.636 174.261 176.094 -0.328 0.000 1.157 126 V CA -1.023 61.197 62.300 -0.134 0.000 1.041 126 V CB 1.488 33.272 31.823 -0.066 0.000 1.071 126 V HN 0.668 nan 8.190 nan 0.000 0.441 127 W N 0.769 121.932 121.300 -0.228 0.000 2.538 127 W HA 0.883 5.543 4.660 0.001 0.000 0.322 127 W C 0.103 176.405 176.519 -0.361 0.000 1.028 127 W CA -0.166 57.004 57.345 -0.292 0.000 1.228 127 W CB 1.977 31.316 29.460 -0.202 0.000 1.356 127 W HN 0.982 nan 8.180 nan 0.000 0.452 128 A N 1.901 124.456 122.820 -0.441 0.000 2.322 128 A HA 0.932 5.253 4.320 0.001 0.000 0.327 128 A C -0.330 177.068 177.584 -0.310 0.000 1.134 128 A CA -0.855 50.916 52.037 -0.443 0.000 0.831 128 A CB 0.710 19.294 19.000 -0.692 0.000 1.288 128 A HN 0.799 nan 8.150 nan 0.000 0.472 129 A N -0.261 122.481 122.820 -0.130 0.000 2.477 129 A HA 0.484 4.804 4.320 0.001 0.000 0.246 129 A C 1.020 178.642 177.584 0.064 0.000 1.078 129 A CA 0.277 52.300 52.037 -0.024 0.000 0.770 129 A CB -0.146 18.843 19.000 -0.018 0.000 1.011 129 A HN 1.725 nan 8.150 nan 0.000 0.494 130 G N 0.356 109.229 108.800 0.122 0.000 3.448 130 G HA2 0.459 4.420 3.960 0.001 0.000 0.261 130 G HA3 0.459 4.420 3.960 0.001 0.000 0.261 130 G C 0.972 175.919 174.900 0.078 0.000 1.173 130 G CA 0.487 45.697 45.100 0.184 0.000 0.835 130 G HN 2.188 nan 8.290 nan 0.000 0.534 131 G N -0.650 108.139 108.800 -0.017 0.000 2.213 131 G HA2 -0.098 3.862 3.960 0.001 0.000 0.226 131 G HA3 -0.098 3.862 3.960 0.001 0.000 0.226 131 G C 0.431 175.455 174.900 0.207 0.000 0.992 131 G CA 0.677 45.800 45.100 0.038 0.000 0.632 131 G HN 1.596 nan 8.290 nan 0.000 0.511 132 T N -3.141 111.487 114.554 0.124 0.000 2.841 132 T HA 0.737 5.088 4.350 0.001 0.000 0.296 132 T C -2.512 172.229 174.700 0.069 0.000 1.166 132 T CA -0.617 61.549 62.100 0.110 0.000 1.007 132 T CB 2.750 71.679 68.868 0.101 0.000 1.253 132 T HN -0.025 nan 8.240 nan 0.000 0.511 133 P HA 0.192 nan 4.420 nan 0.000 0.252 133 P C 0.471 177.784 177.300 0.022 0.000 1.265 133 P CA 0.133 63.252 63.100 0.032 0.000 0.775 133 P CB 0.070 31.786 31.700 0.026 0.000 1.128 134 R N -1.613 118.907 120.500 0.033 0.000 2.539 134 R HA 0.324 4.665 4.340 0.001 0.000 0.342 134 R C 0.382 176.707 176.300 0.041 0.000 0.941 134 R CA -0.090 56.025 56.100 0.025 0.000 1.146 134 R CB 1.197 31.513 30.300 0.026 0.000 1.541 134 R HN 0.062 nan 8.270 nan 0.000 0.525 135 A N 1.616 124.472 122.820 0.061 0.000 2.312 135 A HA 0.791 5.112 4.320 0.001 0.000 0.326 135 A C -0.495 177.154 177.584 0.108 0.000 1.172 135 A CA -0.211 51.882 52.037 0.093 0.000 0.821 135 A CB 0.833 19.898 19.000 0.108 0.000 1.166 135 A HN 0.122 nan 8.150 nan 0.000 0.493 136 L N 1.149 122.471 121.223 0.166 0.000 2.540 136 L HA 0.680 5.020 4.340 0.001 0.000 0.256 136 L C -1.305 175.767 176.870 0.336 0.000 1.001 136 L CA -0.620 54.344 54.840 0.207 0.000 0.843 136 L CB 2.438 44.637 42.059 0.232 0.000 1.436 136 L HN 0.863 nan 8.230 nan 0.000 0.410 137 F N -0.438 119.602 119.950 0.150 0.000 2.581 137 F HA 0.693 5.220 4.527 0.001 0.000 0.311 137 F C -0.771 174.909 175.800 -0.199 0.000 1.113 137 F CA -0.881 57.117 58.000 -0.003 0.000 0.935 137 F CB 1.401 40.365 39.000 -0.061 0.000 1.232 137 F HN 0.355 nan 8.300 nan 0.000 0.445 138 R N 2.851 123.080 120.500 -0.451 0.000 2.457 138 R HA 0.888 5.229 4.340 0.001 0.000 0.284 138 R C -1.145 174.914 176.300 -0.401 0.000 1.024 138 R CA -0.319 55.197 56.100 -0.972 0.000 1.025 138 R CB 1.265 30.572 30.300 -1.655 0.000 1.063 138 R HN 1.168 nan 8.270 nan 0.000 0.493 139 A N 1.485 124.077 122.820 -0.379 0.000 2.586 139 A HA 0.367 4.687 4.320 0.001 0.000 0.290 139 A C -0.837 176.669 177.584 -0.129 0.000 1.086 139 A CA -0.714 51.234 52.037 -0.148 0.000 0.665 139 A CB 1.237 20.236 19.000 -0.001 0.000 1.279 139 A HN 0.769 nan 8.150 nan 0.000 0.423 140 T N -1.097 113.434 114.554 -0.037 0.000 2.899 140 T HA 0.550 4.901 4.350 0.001 0.000 0.284 140 T C -2.038 172.657 174.700 -0.008 0.000 1.004 140 T CA -1.303 60.792 62.100 -0.009 0.000 1.043 140 T CB 1.026 69.914 68.868 0.034 0.000 1.013 140 T HN 0.204 nan 8.240 nan 0.000 0.518 141 P HA -0.086 nan 4.420 nan 0.000 0.216 141 P C 1.589 178.892 177.300 0.005 0.000 1.150 141 P CA 0.968 64.075 63.100 0.012 0.000 0.837 141 P CB 0.089 31.811 31.700 0.037 0.000 0.786 142 K N 0.211 120.625 120.400 0.022 0.000 2.032 142 K HA -0.179 4.142 4.320 0.001 0.000 0.209 142 K C 1.924 178.544 176.600 0.033 0.000 1.048 142 K CA 1.593 57.900 56.287 0.034 0.000 0.927 142 K CB -0.933 31.599 32.500 0.054 0.000 0.712 142 K HN 0.372 nan 8.250 nan 0.000 0.441 143 E N 0.698 120.921 120.200 0.037 0.000 2.106 143 E HA -0.154 4.196 4.350 0.001 0.000 0.192 143 E C 1.972 178.442 176.600 -0.217 0.000 0.984 143 E CA 0.505 56.893 56.400 -0.020 0.000 0.806 143 E CB -0.150 29.582 29.700 0.053 0.000 0.750 143 E HN 0.033 nan 8.360 nan 0.000 0.458 144 L N 1.055 122.207 121.223 -0.117 0.000 2.083 144 L HA -0.149 4.191 4.340 0.001 0.000 0.209 144 L C 1.943 178.745 176.870 -0.113 0.000 1.083 144 L CA 1.492 56.264 54.840 -0.114 0.000 0.752 144 L CB -0.323 41.696 42.059 -0.067 0.000 0.899 144 L HN 0.116 nan 8.230 nan 0.000 0.433 145 L N -0.816 120.364 121.223 -0.071 0.000 2.027 145 L HA -0.152 4.188 4.340 0.001 0.000 0.206 145 L C 2.642 179.477 176.870 -0.059 0.000 1.074 145 L CA 1.204 56.014 54.840 -0.051 0.000 0.745 145 L CB -0.842 41.207 42.059 -0.018 0.000 0.898 145 L HN 0.355 nan 8.230 nan 0.000 0.433 146 A N -0.140 122.651 122.820 -0.049 0.000 1.933 146 A HA -0.160 4.160 4.320 0.001 0.000 0.218 146 A C 2.227 179.756 177.584 -0.092 0.000 1.175 146 A CA 1.346 53.392 52.037 0.015 0.000 0.628 146 A CB -0.655 18.482 19.000 0.228 0.000 0.814 146 A HN 0.366 nan 8.150 nan 0.000 0.444 147 L N -0.448 120.573 121.223 -0.336 0.000 2.141 147 L HA -0.118 4.222 4.340 0.001 0.000 0.209 147 L C 2.644 179.408 176.870 -0.176 0.000 1.094 147 L CA 1.766 56.381 54.840 -0.374 0.000 0.763 147 L CB -0.252 41.509 42.059 -0.496 0.000 0.908 147 L HN 0.693 nan 8.230 nan 0.000 0.437 148 T N -5.839 108.635 114.554 -0.134 0.000 2.959 148 T HA 0.225 4.576 4.350 0.001 0.000 0.254 148 T C 1.417 176.065 174.700 -0.087 0.000 1.003 148 T CA 0.434 62.472 62.100 -0.104 0.000 0.950 148 T CB 0.750 69.561 68.868 -0.095 0.000 1.090 148 T HN 0.304 nan 8.240 nan 0.000 0.503 149 G N 1.999 110.755 108.800 -0.074 0.000 2.225 149 G HA2 -0.041 3.920 3.960 0.001 0.000 0.267 149 G HA3 -0.041 3.920 3.960 0.001 0.000 0.267 149 G C 0.360 175.200 174.900 -0.100 0.000 1.024 149 G CA 0.140 45.200 45.100 -0.066 0.000 0.784 149 G HN 1.210 nan 8.290 nan 0.000 0.507 150 A N -0.570 122.185 122.820 -0.109 0.000 2.366 150 A HA 0.637 4.957 4.320 0.001 0.000 0.249 150 A C 0.687 178.186 177.584 -0.143 0.000 1.084 150 A CA 0.700 52.642 52.037 -0.158 0.000 0.794 150 A CB 0.308 19.240 19.000 -0.112 0.000 1.034 150 A HN 1.388 nan 8.150 nan 0.000 0.491 151 Q N 0.848 120.521 119.800 -0.213 0.000 2.271 151 Q HA 0.581 4.921 4.340 0.001 0.000 0.258 151 Q C -1.051 174.950 176.000 0.002 0.000 0.936 151 Q CA -0.859 54.878 55.803 -0.110 0.000 0.909 151 Q CB 1.286 29.940 28.738 -0.141 0.000 1.253 151 Q HN 0.379 nan 8.270 nan 0.000 0.440 152 V N 2.110 122.039 119.914 0.025 0.000 2.763 152 V HA 0.467 4.588 4.120 0.001 0.000 0.306 152 V C 0.261 176.412 176.094 0.095 0.000 1.059 152 V CA 0.799 63.132 62.300 0.055 0.000 1.138 152 V CB 0.204 32.048 31.823 0.034 0.000 0.940 152 V HN 0.964 nan 8.190 nan 0.000 0.489 153 A N 3.418 126.304 122.820 0.109 0.000 2.601 153 A HA 0.586 4.907 4.320 0.001 0.000 0.291 153 A C -1.173 176.456 177.584 0.075 0.000 1.075 153 A CA -0.691 51.412 52.037 0.111 0.000 0.671 153 A CB 1.431 20.545 19.000 0.189 0.000 1.277 153 A HN 0.736 nan 8.150 nan 0.000 0.417 154 D N 0.953 121.379 120.400 0.043 0.000 2.365 154 D HA 0.491 5.132 4.640 0.001 0.000 0.237 154 D C 0.394 176.694 176.300 0.000 0.000 1.190 154 D CA 0.015 54.025 54.000 0.017 0.000 0.867 154 D CB 0.172 40.973 40.800 0.001 0.000 1.050 154 D HN 0.362 nan 8.370 nan 0.000 0.491 155 L N 3.137 124.365 121.223 0.008 0.000 2.642 155 L HA 0.143 4.483 4.340 0.001 0.000 0.233 155 L C 1.155 177.989 176.870 -0.060 0.000 1.077 155 L CA -0.290 54.533 54.840 -0.029 0.000 0.879 155 L CB -0.215 41.864 42.059 0.032 0.000 1.151 155 L HN 0.330 nan 8.230 nan 0.000 0.495 156 K N 0.804 121.188 120.400 -0.027 0.000 2.295 156 K HA 0.076 4.396 4.320 0.001 0.000 0.270 156 K C 0.153 176.727 176.600 -0.042 0.000 1.011 156 K CA -0.216 56.054 56.287 -0.029 0.000 0.953 156 K CB 1.103 33.600 32.500 -0.005 0.000 0.956 156 K HN 0.041 nan 8.250 nan 0.000 0.477 157 E N 1.526 121.701 120.200 -0.043 0.000 2.152 157 E HA -0.069 4.281 4.350 0.001 0.000 0.192 157 E C 1.100 177.683 176.600 -0.029 0.000 0.983 157 E CA 0.725 57.099 56.400 -0.043 0.000 0.818 157 E CB -0.006 29.670 29.700 -0.039 0.000 0.758 157 E HN 0.800 nan 8.360 nan 0.000 0.467 158 G N 0.000 108.789 108.800 -0.019 0.000 5.446 158 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 158 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 158 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925