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 1yar_1_R DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 1.146 121.652 120.500 0.009 0.000 2.062 5 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 5 R C 1.878 178.185 176.300 0.012 0.000 1.128 5 R CA 1.699 57.805 56.100 0.010 0.000 0.960 5 R CB -0.201 30.105 30.300 0.009 0.000 0.855 5 R HN 0.658 nan 8.270 nan 0.000 0.432 6 A N 1.377 124.203 122.820 0.010 0.000 1.933 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 6 A C 2.360 179.952 177.584 0.013 0.000 1.175 6 A CA 1.668 53.712 52.037 0.011 0.000 0.628 6 A CB -0.613 18.392 19.000 0.009 0.000 0.814 6 A HN 0.396 nan 8.150 nan 0.000 0.444 7 A N -0.200 122.628 122.820 0.013 0.000 1.902 7 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 7 A C 2.157 179.752 177.584 0.018 0.000 1.181 7 A CA 1.436 53.481 52.037 0.014 0.000 0.623 7 A CB -0.586 18.421 19.000 0.012 0.000 0.818 7 A HN 0.471 nan 8.150 nan 0.000 0.443 8 L N -0.651 120.582 121.223 0.017 0.000 2.046 8 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 8 L C 2.486 179.371 176.870 0.024 0.000 1.077 8 L CA 1.395 56.248 54.840 0.021 0.000 0.747 8 L CB -0.527 41.542 42.059 0.018 0.000 0.896 8 L HN 0.378 nan 8.230 nan 0.000 0.432 9 I N -0.859 119.724 120.570 0.022 0.000 2.252 9 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 9 I C 2.655 178.789 176.117 0.029 0.000 1.102 9 I CA 0.892 62.206 61.300 0.024 0.000 1.385 9 I CB -0.190 37.822 38.000 0.020 0.000 1.064 9 I HN 0.268 nan 8.210 nan 0.000 0.414 10 Q N 1.117 120.933 119.800 0.026 0.000 2.124 10 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 10 Q C 1.871 177.891 176.000 0.034 0.000 0.977 10 Q CA 1.817 57.637 55.803 0.027 0.000 0.850 10 Q CB -0.448 28.302 28.738 0.020 0.000 0.901 10 Q HN 0.411 nan 8.270 nan 0.000 0.429 11 N N -0.675 118.045 118.700 0.033 0.000 2.166 11 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 11 N C 1.512 177.059 175.510 0.061 0.000 1.019 11 N CA 1.199 54.273 53.050 0.040 0.000 0.856 11 N CB -0.222 38.286 38.487 0.035 0.000 0.993 11 N HN 0.300 nan 8.380 nan 0.000 0.426 12 L N -0.026 121.237 121.223 0.066 0.000 1.989 12 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 12 L C 2.505 179.448 176.870 0.122 0.000 1.071 12 L CA 1.363 56.260 54.840 0.094 0.000 0.749 12 L CB -0.318 41.777 42.059 0.059 0.000 0.890 12 L HN 0.247 nan 8.230 nan 0.000 0.431 13 R N -0.501 120.050 120.500 0.084 0.000 2.115 13 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 13 R C 1.785 178.132 176.300 0.079 0.000 1.100 13 R CA 1.034 57.185 56.100 0.086 0.000 0.980 13 R CB -0.234 30.101 30.300 0.059 0.000 0.875 13 R HN 0.341 nan 8.270 nan 0.000 0.445 14 D N 0.061 120.495 120.400 0.058 0.000 2.178 14 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 14 D C 1.712 178.022 176.300 0.017 0.000 0.974 14 D CA 1.169 55.189 54.000 0.033 0.000 0.841 14 D CB 0.019 40.833 40.800 0.022 0.000 0.953 14 D HN 0.036 nan 8.370 nan 0.000 0.478 15 S N -0.653 115.073 115.700 0.044 0.000 2.377 15 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 15 S C 0.364 174.855 174.600 -0.182 0.000 1.030 15 S CA 0.513 58.690 58.200 -0.039 0.000 0.970 15 S CB -0.019 63.210 63.200 0.048 0.000 0.830 15 S HN 0.247 nan 8.310 nan 0.000 0.473 16 Y N 2.476 122.780 120.300 0.006 0.000 2.721 16 Y HA 0.370 4.920 4.550 -0.000 0.000 0.328 16 Y C 0.727 176.636 175.900 0.015 0.000 1.003 16 Y CA -0.944 57.159 58.100 0.004 0.000 1.275 16 Y CB 0.492 38.955 38.460 0.005 0.000 1.097 16 Y HN 0.095 nan 8.280 nan 0.000 0.514 17 T N -2.576 112.021 114.554 0.073 0.000 2.922 17 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 17 T C 1.135 175.887 174.700 0.087 0.000 1.005 17 T CA -0.727 61.416 62.100 0.072 0.000 0.982 17 T CB 1.562 70.447 68.868 0.029 0.000 1.158 17 T HN 0.476 nan 8.240 nan 0.000 0.566 18 E N 0.263 120.522 120.200 0.099 0.000 2.160 18 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 18 E C 1.857 178.504 176.600 0.078 0.000 0.991 18 E CA 1.619 58.095 56.400 0.127 0.000 0.810 18 E CB -0.698 29.074 29.700 0.119 0.000 0.742 18 E HN 0.793 nan 8.360 nan 0.000 0.466 19 T N 0.302 114.875 114.554 0.032 0.000 2.821 19 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 19 T C 2.020 176.723 174.700 0.005 0.000 1.046 19 T CA 1.327 63.447 62.100 0.034 0.000 1.139 19 T CB -0.137 68.733 68.868 0.004 0.000 0.871 19 T HN 0.130 nan 8.240 nan 0.000 0.454 20 S N 1.987 117.672 115.700 -0.025 0.000 2.370 20 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 20 S C 2.541 177.075 174.600 -0.110 0.000 1.033 20 S CA 1.512 59.668 58.200 -0.074 0.000 1.011 20 S CB -0.457 62.704 63.200 -0.065 0.000 0.852 20 S HN 0.749 nan 8.310 nan 0.000 0.457 21 S N 1.595 117.249 115.700 -0.077 0.000 2.377 21 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 21 S C 1.648 175.997 174.600 -0.420 0.000 1.030 21 S CA 0.628 58.686 58.200 -0.237 0.000 0.970 21 S CB -0.846 62.290 63.200 -0.108 0.000 0.830 21 S HN 0.402 nan 8.310 nan 0.000 0.473 22 F N 3.494 123.226 119.950 -0.364 0.000 2.161 22 F HA 0.025 4.552 4.527 0.000 0.000 0.300 22 F C 2.507 178.114 175.800 -0.323 0.000 1.089 22 F CA 0.558 58.345 58.000 -0.355 0.000 1.282 22 F CB -1.031 37.838 39.000 -0.218 0.000 1.010 22 F HN 0.274 nan 8.300 nan 0.000 0.485 23 A N -0.271 122.337 122.820 -0.353 0.000 1.940 23 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 23 A C 2.381 179.688 177.584 -0.461 0.000 1.176 23 A CA 2.021 53.819 52.037 -0.398 0.000 0.631 23 A CB -1.390 17.476 19.000 -0.224 0.000 0.814 23 A HN 0.270 nan 8.150 nan 0.000 0.446 24 V N 0.524 120.132 119.914 -0.511 0.000 2.295 24 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 24 V C 2.444 178.028 176.094 -0.850 0.000 1.049 24 V CA 1.790 63.671 62.300 -0.698 0.000 1.024 24 V CB -0.618 30.698 31.823 -0.845 0.000 0.648 24 V HN 0.523 nan 8.190 nan 0.000 0.447 25 I N 0.033 120.127 120.570 -0.793 0.000 2.208 25 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 25 I C 2.531 178.428 176.117 -0.367 0.000 1.097 25 I CA 1.611 62.584 61.300 -0.544 0.000 1.363 25 I CB -1.249 36.472 38.000 -0.464 0.000 1.051 25 I HN 0.491 nan 8.210 nan 0.000 0.413 26 E N 0.348 120.202 120.200 -0.578 0.000 2.058 26 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 26 E C 2.043 178.507 176.600 -0.227 0.000 0.997 26 E CA 1.509 57.632 56.400 -0.462 0.000 0.801 26 E CB -0.069 29.246 29.700 -0.642 0.000 0.746 26 E HN 0.406 nan 8.360 nan 0.000 0.450 27 E N 0.465 120.535 120.200 -0.216 0.000 2.051 27 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 27 E C 1.647 178.314 176.600 0.112 0.000 0.991 27 E CA 1.295 57.656 56.400 -0.066 0.000 0.799 27 E CB -0.295 29.359 29.700 -0.077 0.000 0.748 27 E HN 0.255 nan 8.360 nan 0.000 0.449 28 W N 0.706 121.928 121.300 -0.131 0.000 2.338 28 W HA -0.033 4.627 4.660 0.000 0.000 0.304 28 W C 2.482 178.957 176.519 -0.074 0.000 1.212 28 W CA 1.436 58.724 57.345 -0.094 0.000 1.264 28 W CB -1.310 28.093 29.460 -0.095 0.000 1.142 28 W HN 0.288 nan 8.180 nan 0.000 0.512 29 A N -0.752 122.158 122.820 0.151 0.000 2.067 29 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 29 A C 1.919 179.525 177.584 0.037 0.000 1.158 29 A CA 2.155 54.236 52.037 0.073 0.000 0.661 29 A CB -0.603 18.418 19.000 0.035 0.000 0.801 29 A HN 0.132 nan 8.150 nan 0.000 0.452 30 A N -1.480 121.356 122.820 0.027 0.000 2.195 30 A HA 0.515 4.835 4.320 -0.000 0.000 0.212 30 A C 2.209 179.801 177.584 0.014 0.000 2.368 30 A CA 0.885 52.928 52.037 0.009 0.000 1.424 30 A CB -1.184 17.809 19.000 -0.011 0.000 1.095 30 A HN 0.647 nan 8.150 nan 0.000 0.516 31 G N -0.519 108.288 108.800 0.012 0.000 2.469 31 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 31 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 31 G C 1.440 176.350 174.900 0.016 0.000 1.150 31 G CA 2.068 47.174 45.100 0.011 0.000 0.763 31 G HN 0.479 nan 8.290 nan 0.000 0.561 32 T N 1.303 115.879 114.554 0.037 0.000 2.674 32 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 32 T C 2.437 177.117 174.700 -0.034 0.000 1.039 32 T CA 1.047 63.149 62.100 0.004 0.000 1.150 32 T CB -0.269 68.603 68.868 0.007 0.000 0.864 32 T HN 0.155 nan 8.240 nan 0.000 0.427 33 L N 0.739 121.947 121.223 -0.025 0.000 2.079 33 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 33 L C 2.901 179.763 176.870 -0.014 0.000 1.081 33 L CA 1.387 56.209 54.840 -0.029 0.000 0.752 33 L CB -0.576 41.474 42.059 -0.016 0.000 0.896 33 L HN 0.343 nan 8.230 nan 0.000 0.433 34 Q N -0.447 119.351 119.800 -0.005 0.000 2.050 34 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 34 Q C 2.141 178.141 176.000 -0.000 0.000 0.980 34 Q CA 1.807 57.609 55.803 -0.001 0.000 0.840 34 Q CB -0.125 28.613 28.738 0.001 0.000 0.898 34 Q HN 0.331 nan 8.270 nan 0.000 0.424 35 E N 1.117 121.317 120.200 -0.001 0.000 2.077 35 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 35 E C 1.673 178.281 176.600 0.014 0.000 0.989 35 E CA 1.152 57.555 56.400 0.005 0.000 0.800 35 E CB -0.231 29.469 29.700 -0.000 0.000 0.746 35 E HN 0.353 nan 8.360 nan 0.000 0.452 36 I N 0.415 120.989 120.570 0.006 0.000 2.163 36 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 36 I C 2.390 178.519 176.117 0.020 0.000 1.085 36 I CA 1.558 62.873 61.300 0.026 0.000 1.347 36 I CB -0.324 37.676 38.000 0.001 0.000 1.044 36 I HN 0.176 nan 8.210 nan 0.000 0.408 37 E N 1.408 121.611 120.200 0.004 0.000 2.150 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 37 E C 2.103 178.704 176.600 0.003 0.000 0.985 37 E CA 1.455 57.855 56.400 -0.000 0.000 0.814 37 E CB -0.515 29.183 29.700 -0.004 0.000 0.752 37 E HN 0.412 nan 8.360 nan 0.000 0.466 38 G N 0.744 109.549 108.800 0.008 0.000 2.421 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 38 G C 1.717 176.626 174.900 0.014 0.000 1.171 38 G CA 1.044 46.150 45.100 0.010 0.000 0.775 38 G HN 0.344 nan 8.290 nan 0.000 0.543 39 I N 1.503 122.089 120.570 0.026 0.000 2.179 39 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 39 I C 3.309 179.427 176.117 0.001 0.000 1.088 39 I CA 1.009 62.330 61.300 0.034 0.000 1.357 39 I CB -0.251 37.805 38.000 0.093 0.000 1.051 39 I HN 0.238 nan 8.210 nan 0.000 0.409 40 A N 0.857 123.671 122.820 -0.010 0.000 1.908 40 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 40 A C 2.328 179.895 177.584 -0.029 0.000 1.181 40 A CA 1.861 53.876 52.037 -0.036 0.000 0.627 40 A CB -0.500 18.480 19.000 -0.034 0.000 0.818 40 A HN 0.353 nan 8.150 nan 0.000 0.445 41 K N -0.480 119.912 120.400 -0.013 0.000 2.026 41 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 41 K C 2.364 178.963 176.600 -0.002 0.000 1.048 41 K CA 1.095 57.377 56.287 -0.007 0.000 0.929 41 K CB -0.357 32.142 32.500 -0.002 0.000 0.713 41 K HN 0.436 nan 8.250 nan 0.000 0.439 42 A N 1.651 124.472 122.820 0.001 0.000 1.908 42 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 42 A C 2.385 179.972 177.584 0.004 0.000 1.181 42 A CA 1.979 54.020 52.037 0.006 0.000 0.627 42 A CB -0.724 18.281 19.000 0.009 0.000 0.818 42 A HN 0.352 nan 8.150 nan 0.000 0.445 43 A N -0.236 122.578 122.820 -0.010 0.000 1.902 43 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 43 A C 2.509 180.102 177.584 0.014 0.000 1.181 43 A CA 2.059 54.087 52.037 -0.014 0.000 0.623 43 A CB -1.002 17.961 19.000 -0.061 0.000 0.818 43 A HN 1.064 nan 8.150 nan 0.000 0.443 44 A N -0.190 122.628 122.820 -0.003 0.000 1.902 44 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 44 A C 1.923 179.542 177.584 0.058 0.000 1.181 44 A CA 1.648 53.692 52.037 0.011 0.000 0.623 44 A CB -0.531 18.458 19.000 -0.017 0.000 0.818 44 A HN 0.638 nan 8.150 nan 0.000 0.443 45 E N -0.264 119.959 120.200 0.037 0.000 2.051 45 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 45 E C 2.357 178.987 176.600 0.049 0.000 0.991 45 E CA 0.991 57.414 56.400 0.039 0.000 0.799 45 E CB -0.304 29.410 29.700 0.023 0.000 0.748 45 E HN 0.616 nan 8.360 nan 0.000 0.449 46 A N 1.408 124.257 122.820 0.049 0.000 1.902 46 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 46 A C 2.073 179.696 177.584 0.065 0.000 1.181 46 A CA 1.629 53.694 52.037 0.047 0.000 0.623 46 A CB -0.808 18.211 19.000 0.032 0.000 0.818 46 A HN 0.353 nan 8.150 nan 0.000 0.443 47 H N -0.186 118.883 119.070 -0.001 0.000 2.319 47 H HA -0.144 4.412 4.556 0.000 0.000 0.299 47 H C 2.317 177.649 175.328 0.007 0.000 1.092 47 H CA 1.950 57.998 56.048 -0.000 0.000 1.302 47 H CB -0.471 29.282 29.762 -0.016 0.000 1.373 47 H HN 0.423 nan 8.280 nan 0.000 0.497 48 G N 0.148 109.015 108.800 0.111 0.000 2.422 48 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 48 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 48 G C 1.971 176.874 174.900 0.004 0.000 1.146 48 G CA 0.989 46.123 45.100 0.056 0.000 0.769 48 G HN 0.358 nan 8.290 nan 0.000 0.547 49 V N 1.005 120.925 119.914 0.011 0.000 2.343 49 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 49 V C 2.772 178.875 176.094 0.015 0.000 1.051 49 V CA 1.598 63.907 62.300 0.016 0.000 1.036 49 V CB -0.327 31.512 31.823 0.026 0.000 0.654 49 V HN 0.399 nan 8.190 nan 0.000 0.451 50 I N -0.386 120.174 120.570 -0.016 0.000 2.252 50 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 50 I C 2.694 178.762 176.117 -0.082 0.000 1.102 50 I CA 1.519 62.812 61.300 -0.011 0.000 1.385 50 I CB -0.503 37.460 38.000 -0.062 0.000 1.064 50 I HN 0.165 nan 8.210 nan 0.000 0.414 51 R N 1.242 121.636 120.500 -0.176 0.000 2.117 51 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 51 R C 1.137 177.407 176.300 -0.050 0.000 1.143 51 R CA 1.613 57.628 56.100 -0.141 0.000 0.968 51 R CB -0.185 30.038 30.300 -0.128 0.000 0.863 51 R HN 0.357 nan 8.270 nan 0.000 0.444 52 N N 0.355 119.044 118.700 -0.018 0.000 2.362 52 N HA 0.050 4.790 4.740 -0.000 0.000 0.204 52 N C -0.822 174.709 175.510 0.035 0.000 1.166 52 N CA 0.245 53.301 53.050 0.009 0.000 0.831 52 N CB 0.854 39.348 38.487 0.013 0.000 1.008 52 N HN 0.046 nan 8.380 nan 0.000 0.472 53 S N -0.660 115.078 115.700 0.062 0.000 2.578 53 S HA 0.500 4.970 4.470 -0.000 0.000 0.301 53 S C 0.067 174.762 174.600 0.158 0.000 1.091 53 S CA -0.580 57.700 58.200 0.133 0.000 1.032 53 S CB 2.269 65.626 63.200 0.262 0.000 1.064 53 S HN -0.017 nan 8.310 nan 0.000 0.508 54 T N 2.613 117.267 114.554 0.167 0.000 2.797 54 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 54 T C -1.315 173.549 174.700 0.274 0.000 0.991 54 T CA -0.268 61.937 62.100 0.175 0.000 0.979 54 T CB 0.309 69.228 68.868 0.086 0.000 0.943 54 T HN 0.387 nan 8.240 nan 0.000 0.444 55 Y N 1.413 121.712 120.300 -0.003 0.000 2.342 55 Y HA 0.651 5.200 4.550 -0.001 0.000 0.334 55 Y C 0.811 176.711 175.900 -0.001 0.000 1.067 55 Y CA -0.658 57.442 58.100 -0.001 0.000 1.128 55 Y CB 1.534 39.995 38.460 0.002 0.000 1.200 55 Y HN 0.860 nan 8.280 nan 0.000 0.464 56 G N 1.934 110.764 108.800 0.050 0.000 3.140 56 G HA2 0.337 4.296 3.960 -0.000 0.000 0.271 56 G HA3 0.337 4.296 3.960 -0.000 0.000 0.271 56 G C 0.346 175.248 174.900 0.004 0.000 1.370 56 G CA -0.976 44.142 45.100 0.029 0.000 1.014 56 G HN 0.648 nan 8.290 nan 0.000 0.541 57 R N -1.233 119.268 120.500 0.002 0.000 2.241 57 R HA 0.098 4.438 4.340 -0.000 0.000 0.224 57 R C 2.114 178.396 176.300 -0.030 0.000 1.101 57 R CA 1.792 57.889 56.100 -0.004 0.000 0.995 57 R CB -0.370 29.929 30.300 -0.001 0.000 0.870 57 R HN 0.384 nan 8.270 nan 0.000 0.463 58 A N 1.261 124.051 122.820 -0.049 0.000 1.933 58 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 58 A C 1.926 179.448 177.584 -0.103 0.000 1.175 58 A CA 1.397 53.393 52.037 -0.068 0.000 0.628 58 A CB -0.321 18.636 19.000 -0.072 0.000 0.814 58 A HN 0.391 nan 8.150 nan 0.000 0.444 59 Q N -0.554 119.147 119.800 -0.166 0.000 2.364 59 Q HA 0.108 4.448 4.340 -0.000 0.000 0.209 59 Q C 1.915 177.853 176.000 -0.104 0.000 0.977 59 Q CA 1.241 56.891 55.803 -0.255 0.000 0.885 59 Q CB -0.523 27.831 28.738 -0.639 0.000 0.941 59 Q HN 0.677 nan 8.270 nan 0.000 0.464 60 A N -0.114 122.678 122.820 -0.047 0.000 2.178 60 A HA -0.012 4.308 4.320 -0.000 0.000 0.211 60 A C 1.387 178.953 177.584 -0.029 0.000 1.157 60 A CA 0.395 52.422 52.037 -0.017 0.000 0.780 60 A CB 0.097 19.097 19.000 0.001 0.000 0.828 60 A HN 0.294 nan 8.150 nan 0.000 0.476 61 E N -0.607 119.570 120.200 -0.038 0.000 2.447 61 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 61 E C 0.404 176.984 176.600 -0.033 0.000 1.028 61 E CA 0.207 56.587 56.400 -0.033 0.000 0.876 61 E CB 0.339 30.020 29.700 -0.032 0.000 0.885 61 E HN 0.336 nan 8.360 nan 0.000 0.500 62 K N 0.905 121.282 120.400 -0.038 0.000 2.482 62 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 62 K C -1.205 175.384 176.600 -0.018 0.000 0.936 62 K CA -0.389 55.880 56.287 -0.029 0.000 0.791 62 K CB 2.068 34.548 32.500 -0.033 0.000 1.213 62 K HN -0.182 nan 8.250 nan 0.000 0.428 63 S N 4.607 120.306 115.700 -0.002 0.000 2.474 63 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 63 S C -2.383 172.253 174.600 0.060 0.000 1.227 63 S CA -1.103 57.114 58.200 0.029 0.000 1.050 63 S CB 0.720 63.934 63.200 0.025 0.000 0.939 63 S HN 0.408 nan 8.310 nan 0.000 0.490 64 P HA 0.092 nan 4.420 nan 0.000 0.269 64 P C 0.580 177.924 177.300 0.073 0.000 1.252 64 P CA -0.112 63.034 63.100 0.077 0.000 0.780 64 P CB 0.431 32.195 31.700 0.106 0.000 0.829 65 E N 3.334 123.559 120.200 0.043 0.000 2.204 65 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 65 E C 1.619 178.233 176.600 0.025 0.000 0.989 65 E CA 0.692 57.113 56.400 0.035 0.000 0.824 65 E CB -0.148 29.566 29.700 0.023 0.000 0.756 65 E HN 0.456 nan 8.360 nan 0.000 0.477 66 Q N 0.678 120.490 119.800 0.020 0.000 2.084 66 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 66 Q C 2.349 178.345 176.000 -0.006 0.000 0.978 66 Q CA 1.578 57.388 55.803 0.011 0.000 0.844 66 Q CB -0.017 28.730 28.738 0.015 0.000 0.898 66 Q HN 0.444 nan 8.270 nan 0.000 0.426 67 L N 0.322 121.534 121.223 -0.018 0.000 2.056 67 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 67 L C 2.500 179.286 176.870 -0.139 0.000 1.078 67 L CA 0.915 55.691 54.840 -0.107 0.000 0.749 67 L CB -0.715 41.235 42.059 -0.181 0.000 0.901 67 L HN 0.326 nan 8.230 nan 0.000 0.433 68 L N 0.060 121.253 121.223 -0.050 0.000 2.079 68 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 68 L C 2.723 179.594 176.870 0.003 0.000 1.081 68 L CA 1.432 56.270 54.840 -0.002 0.000 0.752 68 L CB -1.147 40.949 42.059 0.063 0.000 0.896 68 L HN 0.303 nan 8.230 nan 0.000 0.433 69 G N -0.495 108.308 108.800 0.006 0.000 2.402 69 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 69 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 69 G C 1.604 176.514 174.900 0.017 0.000 1.162 69 G CA 0.785 45.895 45.100 0.015 0.000 0.777 69 G HN 0.169 nan 8.290 nan 0.000 0.539 70 V N 0.968 120.883 119.914 0.001 0.000 2.261 70 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 70 V C 2.927 179.045 176.094 0.040 0.000 1.047 70 V CA 1.594 63.900 62.300 0.010 0.000 1.015 70 V CB -0.486 31.327 31.823 -0.017 0.000 0.642 70 V HN 0.334 nan 8.190 nan 0.000 0.446 71 L N -0.471 120.758 121.223 0.011 0.000 2.046 71 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 71 L C 2.643 179.576 176.870 0.106 0.000 1.077 71 L CA 1.707 56.584 54.840 0.062 0.000 0.747 71 L CB -0.556 41.497 42.059 -0.011 0.000 0.896 71 L HN 0.364 nan 8.230 nan 0.000 0.432 72 Q N 0.428 120.268 119.800 0.067 0.000 2.084 72 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 72 Q C 2.267 178.307 176.000 0.067 0.000 0.978 72 Q CA 1.653 57.495 55.803 0.065 0.000 0.844 72 Q CB -0.143 28.624 28.738 0.049 0.000 0.898 72 Q HN 0.217 nan 8.270 nan 0.000 0.426 73 R N -1.343 119.200 120.500 0.072 0.000 2.081 73 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 73 R C 2.098 178.454 176.300 0.093 0.000 1.131 73 R CA 1.515 57.656 56.100 0.068 0.000 0.960 73 R CB -0.435 29.904 30.300 0.066 0.000 0.856 73 R HN 0.410 nan 8.270 nan 0.000 0.436 74 Y N 1.260 121.560 120.300 -0.001 0.000 2.145 74 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 74 Y C 2.404 178.302 175.900 -0.002 0.000 1.145 74 Y CA 2.134 60.231 58.100 -0.005 0.000 1.148 74 Y CB -0.423 38.033 38.460 -0.005 0.000 0.981 74 Y HN 0.158 nan 8.280 nan 0.000 0.507 75 Q N -0.056 119.719 119.800 -0.042 0.000 2.096 75 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 75 Q C 1.736 177.686 176.000 -0.082 0.000 0.982 75 Q CA 2.143 57.879 55.803 -0.111 0.000 0.850 75 Q CB -0.182 28.557 28.738 0.002 0.000 0.901 75 Q HN 0.435 nan 8.270 nan 0.000 0.422 76 D N 0.284 120.676 120.400 -0.014 0.000 2.123 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 76 D C 1.895 178.172 176.300 -0.038 0.000 0.992 76 D CA 0.972 54.983 54.000 0.019 0.000 0.833 76 D CB -0.221 40.591 40.800 0.019 0.000 0.954 76 D HN 0.279 nan 8.370 nan 0.000 0.455 77 L N 0.319 121.486 121.223 -0.092 0.000 2.017 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 77 L C 2.290 179.062 176.870 -0.163 0.000 1.073 77 L CA 1.561 56.328 54.840 -0.121 0.000 0.745 77 L CB -0.368 41.618 42.059 -0.122 0.000 0.894 77 L HN 0.033 nan 8.230 nan 0.000 0.432 78 C N -0.562 118.563 119.300 -0.293 0.000 2.413 78 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 78 C C 2.662 177.634 174.990 -0.030 0.000 1.248 78 C CA 1.204 60.067 59.018 -0.259 0.000 1.742 78 C CB -1.513 25.967 27.740 -0.432 0.000 2.017 78 C HN 0.740 nan 8.230 nan 0.000 0.481 79 H N 1.071 120.069 119.070 -0.120 0.000 2.289 79 H HA -0.170 4.386 4.556 0.000 0.000 0.296 79 H C 1.999 177.361 175.328 0.056 0.000 1.091 79 H CA 1.896 57.922 56.048 -0.037 0.000 1.274 79 H CB -0.111 29.624 29.762 -0.044 0.000 1.364 79 H HN 0.415 nan 8.280 nan 0.000 0.490 80 N N 0.400 119.095 118.700 -0.009 0.000 2.084 80 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 80 N C 2.168 177.754 175.510 0.126 0.000 1.030 80 N CA 1.251 54.280 53.050 -0.034 0.000 0.849 80 N CB -0.540 37.909 38.487 -0.064 0.000 1.012 80 N HN 0.208 nan 8.380 nan 0.000 0.423 81 V N 0.727 120.706 119.914 0.108 0.000 2.343 81 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 81 V C 2.023 178.264 176.094 0.246 0.000 1.051 81 V CA 1.362 63.751 62.300 0.148 0.000 1.036 81 V CB -0.711 31.034 31.823 -0.130 0.000 0.654 81 V HN 0.284 nan 8.190 nan 0.000 0.451 82 Y N 0.283 120.637 120.300 0.090 0.000 2.128 82 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 82 Y C 2.613 178.600 175.900 0.144 0.000 1.154 82 Y CA 2.263 60.427 58.100 0.107 0.000 1.149 82 Y CB -0.485 38.021 38.460 0.077 0.000 0.976 82 Y HN 0.252 nan 8.280 nan 0.000 0.505 83 C N 0.288 119.810 119.300 0.370 0.000 2.440 83 C HA -0.175 4.285 4.460 -0.000 0.000 0.278 83 C C 2.573 177.636 174.990 0.122 0.000 1.295 83 C CA 1.264 60.434 59.018 0.253 0.000 1.738 83 C CB -1.164 26.726 27.740 0.250 0.000 1.987 83 C HN 0.633 nan 8.230 nan 0.000 0.492 84 Q N 0.889 120.777 119.800 0.147 0.000 2.050 84 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 84 Q C 2.546 178.546 176.000 -0.000 0.000 0.980 84 Q CA 1.763 57.605 55.803 0.065 0.000 0.840 84 Q CB -0.360 28.485 28.738 0.177 0.000 0.898 84 Q HN 0.721 nan 8.270 nan 0.000 0.424 85 A N 1.315 124.248 122.820 0.189 0.000 1.917 85 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 85 A C 1.925 179.478 177.584 -0.051 0.000 1.182 85 A CA 1.564 53.673 52.037 0.120 0.000 0.633 85 A CB -0.443 18.645 19.000 0.146 0.000 0.819 85 A HN 0.238 nan 8.150 nan 0.000 0.448 86 E N -0.558 119.576 120.200 -0.110 0.000 2.153 86 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 86 E C 2.090 178.655 176.600 -0.058 0.000 0.988 86 E CA 1.516 57.848 56.400 -0.112 0.000 0.811 86 E CB -0.685 28.953 29.700 -0.104 0.000 0.746 86 E HN 0.623 nan 8.360 nan 0.000 0.466 87 T N 1.580 116.126 114.554 -0.014 0.000 2.708 87 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 87 T C 2.105 176.806 174.700 0.003 0.000 1.037 87 T CA 0.897 63.030 62.100 0.054 0.000 1.146 87 T CB -0.165 68.729 68.868 0.043 0.000 0.865 87 T HN 0.126 nan 8.240 nan 0.000 0.435 88 I N 0.625 121.144 120.570 -0.084 0.000 2.226 88 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 88 I C 2.789 178.905 176.117 -0.002 0.000 1.100 88 I CA 1.270 62.527 61.300 -0.072 0.000 1.374 88 I CB -0.375 37.530 38.000 -0.158 0.000 1.057 88 I HN 0.120 nan 8.210 nan 0.000 0.413 89 R N 0.168 120.654 120.500 -0.023 0.000 2.096 89 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 89 R C 2.327 178.603 176.300 -0.040 0.000 1.127 89 R CA 1.869 57.959 56.100 -0.017 0.000 0.968 89 R CB -0.707 29.572 30.300 -0.035 0.000 0.861 89 R HN 0.368 nan 8.270 nan 0.000 0.440 90 T N 0.931 115.427 114.554 -0.096 0.000 2.708 90 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 90 T C 2.044 176.691 174.700 -0.087 0.000 1.037 90 T CA 1.288 63.276 62.100 -0.187 0.000 1.146 90 T CB -0.180 68.382 68.868 -0.509 0.000 0.865 90 T HN -0.011 nan 8.240 nan 0.000 0.435 91 V N 1.404 121.328 119.914 0.016 0.000 2.324 91 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 91 V C 2.328 178.465 176.094 0.073 0.000 1.060 91 V CA 1.635 63.993 62.300 0.098 0.000 1.042 91 V CB -0.614 31.297 31.823 0.147 0.000 0.650 91 V HN 0.489 nan 8.190 nan 0.000 0.450 92 I N 0.211 120.818 120.570 0.060 0.000 2.193 92 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 92 I C 2.673 178.793 176.117 0.005 0.000 1.084 92 I CA 1.365 62.689 61.300 0.040 0.000 1.365 92 I CB -0.692 37.335 38.000 0.045 0.000 1.064 92 I HN 0.249 nan 8.210 nan 0.000 0.410 93 A N 1.560 124.378 122.820 -0.003 0.000 1.978 93 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 93 A C 2.231 179.810 177.584 -0.007 0.000 1.170 93 A CA 1.754 53.788 52.037 -0.006 0.000 0.636 93 A CB -1.016 17.978 19.000 -0.009 0.000 0.810 93 A HN 0.649 nan 8.150 nan 0.000 0.448 94 I N -4.585 115.979 120.570 -0.011 0.000 3.564 94 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 94 I C 1.358 177.482 176.117 0.012 0.000 1.289 94 I CA 0.617 61.917 61.300 -0.001 0.000 1.325 94 I CB -0.067 37.932 38.000 -0.001 0.000 1.039 94 I HN 0.095 nan 8.210 nan 0.000 0.474 95 R N 0.717 121.221 120.500 0.007 0.000 2.508 95 R HA 0.457 4.797 4.340 -0.000 0.000 0.300 95 R C 0.135 176.424 176.300 -0.020 0.000 0.970 95 R CA -0.398 55.704 56.100 0.003 0.000 1.102 95 R CB 0.620 30.928 30.300 0.013 0.000 1.246 95 R HN 0.288 nan 8.270 nan 0.000 0.539 96 I N 4.235 124.789 120.570 -0.026 0.000 2.587 96 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 96 I C -1.575 174.535 176.117 -0.012 0.000 1.134 96 I CA -1.239 60.035 61.300 -0.044 0.000 1.410 96 I CB 0.367 38.348 38.000 -0.032 0.000 1.392 96 I HN -0.077 nan 8.210 nan 0.000 0.545 97 P HA 0.137 nan 4.420 nan 0.000 0.297 97 P C -0.573 176.737 177.300 0.018 0.000 1.307 97 P CA -0.738 62.358 63.100 -0.005 0.000 0.773 97 P CB 0.457 32.144 31.700 -0.022 0.000 1.265 98 E N -0.054 120.159 120.200 0.022 0.000 2.608 98 E HA -0.170 4.179 4.350 -0.000 0.000 0.259 98 E C -0.258 176.379 176.600 0.061 0.000 0.951 98 E CA 0.246 56.674 56.400 0.047 0.000 0.945 98 E CB -0.122 29.597 29.700 0.032 0.000 0.916 98 E HN 0.396 nan 8.360 nan 0.000 0.477 99 H N 4.407 123.487 119.070 0.016 0.000 2.975 99 H HA 0.129 4.685 4.556 -0.000 0.000 0.303 99 H C -0.665 174.673 175.328 0.016 0.000 1.023 99 H CA 0.554 56.616 56.048 0.023 0.000 1.473 99 H CB 0.353 30.130 29.762 0.025 0.000 1.498 99 H HN 0.327 nan 8.280 nan 0.000 0.549 100 K N 3.433 123.690 120.400 -0.239 0.000 2.480 100 K HA 0.171 4.491 4.320 -0.000 0.000 0.258 100 K C -0.100 176.399 176.600 -0.169 0.000 0.990 100 K CA -1.018 55.206 56.287 -0.106 0.000 0.857 100 K CB 1.653 34.119 32.500 -0.057 0.000 1.384 100 K HN 0.557 nan 8.250 nan 0.000 0.446 101 E N 1.802 121.969 120.200 -0.054 0.000 2.419 101 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 101 E C -0.426 176.152 176.600 -0.037 0.000 1.040 101 E CA 0.298 56.674 56.400 -0.040 0.000 0.900 101 E CB 0.213 29.918 29.700 0.008 0.000 1.054 101 E HN 0.600 nan 8.360 nan 0.000 0.462 102 E N -0.778 119.394 120.200 -0.047 0.000 2.445 102 E HA 0.287 4.637 4.350 -0.000 0.000 0.279 102 E C -0.873 175.702 176.600 -0.042 0.000 1.018 102 E CA -0.722 55.657 56.400 -0.035 0.000 0.816 102 E CB 0.981 30.668 29.700 -0.022 0.000 1.356 102 E HN -0.212 nan 8.360 nan 0.000 0.462 103 D N 0.196 120.575 120.400 -0.034 0.000 2.699 103 D HA -0.141 4.499 4.640 -0.000 0.000 0.239 103 D C -0.615 175.658 176.300 -0.045 0.000 1.136 103 D CA 0.730 54.708 54.000 -0.037 0.000 0.668 103 D CB -1.334 39.446 40.800 -0.035 0.000 1.060 103 D HN 0.531 nan 8.370 nan 0.000 0.429 104 N N -0.169 118.505 118.700 -0.043 0.000 2.204 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.219 104 N C 1.814 177.303 175.510 -0.034 0.000 1.151 104 N CA -0.238 52.786 53.050 -0.044 0.000 0.867 104 N CB 0.178 38.639 38.487 -0.044 0.000 1.043 104 N HN 0.395 nan 8.380 nan 0.000 0.516 105 L N -0.352 120.849 121.223 -0.036 0.000 2.046 105 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 105 L C 2.304 179.147 176.870 -0.045 0.000 1.077 105 L CA 1.529 56.349 54.840 -0.034 0.000 0.747 105 L CB -0.559 41.478 42.059 -0.036 0.000 0.896 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 G N -0.570 108.194 108.800 -0.059 0.000 2.403 106 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 106 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 106 G C 1.597 176.444 174.900 -0.088 0.000 1.154 106 G CA 0.599 45.653 45.100 -0.076 0.000 0.784 106 G HN 0.172 nan 8.290 nan 0.000 0.538 107 V N 1.722 121.584 119.914 -0.087 0.000 2.392 107 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 107 V C 3.315 179.344 176.094 -0.107 0.000 1.059 107 V CA 1.924 64.144 62.300 -0.133 0.000 1.051 107 V CB -0.882 30.888 31.823 -0.089 0.000 0.658 107 V HN 0.455 nan 8.190 nan 0.000 0.455 108 A N -0.084 122.728 122.820 -0.013 0.000 1.940 108 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 108 A C 2.393 179.988 177.584 0.018 0.000 1.176 108 A CA 2.145 54.208 52.037 0.043 0.000 0.631 108 A CB -0.645 18.371 19.000 0.027 0.000 0.814 108 A HN 0.365 nan 8.150 nan 0.000 0.446 109 V N -0.131 119.766 119.914 -0.029 0.000 2.307 109 V HA -0.324 3.796 4.120 -0.000 0.000 0.245 109 V C 2.618 178.689 176.094 -0.040 0.000 1.045 109 V CA 2.214 64.495 62.300 -0.033 0.000 1.024 109 V CB -1.036 30.751 31.823 -0.060 0.000 0.651 109 V HN 0.645 nan 8.190 nan 0.000 0.449 110 Q N -0.838 118.902 119.800 -0.100 0.000 2.061 110 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 110 Q C 2.333 178.272 176.000 -0.102 0.000 0.984 110 Q CA 1.885 57.607 55.803 -0.135 0.000 0.846 110 Q CB -0.309 28.285 28.738 -0.240 0.000 0.902 110 Q HN 0.697 nan 8.270 nan 0.000 0.421 111 H N -0.148 118.929 119.070 0.011 0.000 2.389 111 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 111 H C 2.075 177.416 175.328 0.022 0.000 1.081 111 H CA 1.334 57.392 56.048 0.017 0.000 1.345 111 H CB -0.291 29.478 29.762 0.012 0.000 1.393 111 H HN 0.336 nan 8.280 nan 0.000 0.520 112 A N 0.607 123.502 122.820 0.125 0.000 1.902 112 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 112 A C 2.810 180.441 177.584 0.077 0.000 1.181 112 A CA 1.808 53.895 52.037 0.084 0.000 0.623 112 A CB -0.789 18.244 19.000 0.055 0.000 0.818 112 A HN 0.228 nan 8.150 nan 0.000 0.443 113 V N -0.090 119.866 119.914 0.071 0.000 2.453 113 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 113 V C 2.495 178.647 176.094 0.096 0.000 1.048 113 V CA 1.533 63.886 62.300 0.088 0.000 1.049 113 V CB -0.710 31.170 31.823 0.095 0.000 0.672 113 V HN 0.540 nan 8.190 nan 0.000 0.457 114 L N 0.105 121.382 121.223 0.090 0.000 2.079 114 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 114 L C 2.593 179.514 176.870 0.086 0.000 1.081 114 L CA 1.896 56.790 54.840 0.091 0.000 0.752 114 L CB -0.571 41.553 42.059 0.109 0.000 0.896 114 L HN 0.327 nan 8.230 nan 0.000 0.433 115 K N 0.782 121.236 120.400 0.090 0.000 2.057 115 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 115 K C 2.177 178.815 176.600 0.064 0.000 1.049 115 K CA 1.512 57.842 56.287 0.071 0.000 0.931 115 K CB -0.100 32.439 32.500 0.066 0.000 0.714 115 K HN 0.275 nan 8.250 nan 0.000 0.440 116 I N 0.745 121.357 120.570 0.070 0.000 2.315 116 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 116 I C 1.839 177.999 176.117 0.072 0.000 1.117 116 I CA 1.096 62.436 61.300 0.066 0.000 1.404 116 I CB 0.068 38.112 38.000 0.074 0.000 1.071 116 I HN 0.197 nan 8.210 nan 0.000 0.419 117 I N 0.859 121.481 120.570 0.087 0.000 2.315 117 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 117 I C 1.960 178.107 176.117 0.051 0.000 1.117 117 I CA 1.065 62.418 61.300 0.089 0.000 1.404 117 I CB -0.643 37.416 38.000 0.098 0.000 1.071 117 I HN 0.234 nan 8.210 nan 0.000 0.419 118 D N 0.786 121.214 120.400 0.047 0.000 2.104 118 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 118 D C 1.995 178.323 176.300 0.047 0.000 0.994 118 D CA 1.313 55.338 54.000 0.041 0.000 0.830 118 D CB -0.261 40.566 40.800 0.046 0.000 0.959 118 D HN 0.430 nan 8.370 nan 0.000 0.452 119 E N 0.130 120.358 120.200 0.047 0.000 2.085 119 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 119 E C 2.165 178.789 176.600 0.040 0.000 0.994 119 E CA 0.550 56.977 56.400 0.046 0.000 0.801 119 E CB -0.103 29.621 29.700 0.039 0.000 0.743 119 E HN 0.102 nan 8.360 nan 0.000 0.453 120 L N 1.474 122.713 121.223 0.027 0.000 1.989 120 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 120 L C 1.940 178.829 176.870 0.031 0.000 1.071 120 L CA 2.070 56.912 54.840 0.004 0.000 0.749 120 L CB -0.422 41.632 42.059 -0.007 0.000 0.890 120 L HN 0.138 nan 8.230 nan 0.000 0.431 121 E N -0.640 119.585 120.200 0.041 0.000 2.072 121 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 121 E C 2.113 178.807 176.600 0.158 0.000 0.982 121 E CA 1.196 57.650 56.400 0.089 0.000 0.803 121 E CB -0.005 29.671 29.700 -0.040 0.000 0.755 121 E HN 0.457 nan 8.360 nan 0.000 0.453 122 I N 0.961 121.599 120.570 0.114 0.000 2.429 122 I HA -0.097 4.073 4.170 -0.000 0.000 0.247 122 I C 1.998 178.175 176.117 0.100 0.000 1.099 122 I CA 1.222 62.593 61.300 0.118 0.000 1.422 122 I CB -0.588 37.470 38.000 0.097 0.000 1.112 122 I HN -0.014 nan 8.210 nan 0.000 0.430 123 K N 0.250 120.701 120.400 0.086 0.000 2.108 123 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 123 K C 2.074 178.737 176.600 0.104 0.000 1.036 123 K CA 1.295 57.635 56.287 0.088 0.000 0.965 123 K CB -0.251 32.300 32.500 0.085 0.000 0.804 123 K HN 0.125 nan 8.250 nan 0.000 0.454 124 T N 2.150 116.761 114.554 0.095 0.000 2.708 124 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 124 T C 1.791 176.549 174.700 0.097 0.000 1.037 124 T CA 1.163 63.327 62.100 0.107 0.000 1.146 124 T CB -0.145 68.728 68.868 0.009 0.000 0.865 124 T HN 0.064 nan 8.240 nan 0.000 0.435 125 L N 0.354 121.615 121.223 0.063 0.000 2.446 125 L HA 0.262 4.602 4.340 -0.000 0.000 0.219 125 L C 1.771 178.645 176.870 0.008 0.000 1.116 125 L CA 0.212 55.069 54.840 0.028 0.000 0.844 125 L CB -0.651 41.436 42.059 0.047 0.000 0.970 125 L HN 0.484 nan 8.230 nan 0.000 0.457 126 G N 0.918 109.751 108.800 0.055 0.000 2.366 126 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.299 126 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.299 126 G C 0.958 175.882 174.900 0.040 0.000 1.020 126 G CA 0.641 45.777 45.100 0.060 0.000 1.026 126 G HN 0.516 nan 8.290 nan 0.000 0.512 127 S N -1.264 114.477 115.700 0.069 0.000 2.496 127 S HA 0.380 4.850 4.470 -0.000 0.000 0.224 127 S C 1.594 176.335 174.600 0.236 0.000 0.996 127 S CA 0.804 59.035 58.200 0.053 0.000 0.927 127 S CB 0.434 63.677 63.200 0.071 0.000 0.774 127 S HN 1.583 nan 8.310 nan 0.000 0.524 128 G N 0.712 109.633 108.800 0.201 0.000 2.569 128 G HA2 0.287 4.247 3.960 -0.000 0.000 0.249 128 G HA3 0.287 4.247 3.960 -0.000 0.000 0.249 128 G C 0.356 175.346 174.900 0.151 0.000 1.216 128 G CA -0.478 44.718 45.100 0.160 0.000 0.845 128 G HN 0.331 nan 8.290 nan 0.000 0.568 129 E N 0.094 120.334 120.200 0.067 0.000 2.085 129 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 129 E C 0.353 176.969 176.600 0.027 0.000 0.994 129 E CA 1.176 57.579 56.400 0.005 0.000 0.801 129 E CB 0.042 29.735 29.700 -0.013 0.000 0.743 129 E HN 0.367 nan 8.360 nan 0.000 0.453 130 K N 0.059 120.486 120.400 0.045 0.000 2.501 130 K HA 0.208 4.528 4.320 -0.000 0.000 0.252 130 K C -0.975 175.658 176.600 0.055 0.000 0.934 130 K CA -0.464 55.849 56.287 0.044 0.000 0.797 130 K CB 2.245 34.762 32.500 0.028 0.000 1.270 130 K HN -0.047 nan 8.250 nan 0.000 0.431 131 S N 0.483 116.217 115.700 0.056 0.000 2.603 131 S HA 0.437 4.907 4.470 -0.000 0.000 0.268 131 S C 0.693 175.318 174.600 0.043 0.000 1.317 131 S CA -0.764 57.469 58.200 0.055 0.000 1.012 131 S CB 1.231 64.464 63.200 0.055 0.000 0.926 131 S HN 0.702 nan 8.310 nan 0.000 0.539 132 G N 0.550 109.374 108.800 0.041 0.000 2.494 132 G HA2 0.335 4.294 3.960 -0.000 0.000 0.270 132 G HA3 0.335 4.294 3.960 -0.000 0.000 0.270 132 G C 1.067 175.983 174.900 0.027 0.000 1.423 132 G CA -0.178 44.942 45.100 0.033 0.000 1.055 132 G HN 1.016 nan 8.290 nan 0.000 0.536 133 S N -1.533 114.181 115.700 0.023 0.000 2.447 133 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 133 S C 2.108 176.719 174.600 0.019 0.000 1.006 133 S CA 1.144 59.355 58.200 0.019 0.000 0.957 133 S CB -0.229 62.981 63.200 0.016 0.000 0.773 133 S HN 0.870 nan 8.310 nan 0.000 0.507 134 G N 0.919 109.732 108.800 0.023 0.000 2.848 134 G HA2 0.452 4.412 3.960 -0.000 0.000 0.208 134 G HA3 0.452 4.412 3.960 -0.000 0.000 0.208 134 G C 0.896 175.810 174.900 0.024 0.000 1.152 134 G CA 0.049 45.163 45.100 0.023 0.000 0.789 134 G HN 1.094 nan 8.290 nan 0.000 0.531 135 G N -0.769 108.045 108.800 0.024 0.000 2.645 135 G HA2 0.297 4.257 3.960 -0.000 0.000 0.239 135 G HA3 0.297 4.257 3.960 -0.000 0.000 0.239 135 G C 0.061 174.979 174.900 0.030 0.000 1.331 135 G CA -0.168 44.946 45.100 0.023 0.000 0.890 135 G HN 1.453 nan 8.290 nan 0.000 0.572 136 A N 0.540 123.375 122.820 0.025 0.000 2.536 136 A HA 0.776 5.096 4.320 -0.000 0.000 0.329 136 A C -0.539 177.051 177.584 0.009 0.000 1.321 136 A CA -0.049 52.007 52.037 0.031 0.000 0.804 136 A CB 1.243 20.266 19.000 0.038 0.000 1.126 136 A HN 0.751 nan 8.150 nan 0.000 0.480 137 P HA -0.001 nan 4.420 nan 0.000 0.231 137 P C 0.743 177.985 177.300 -0.096 0.000 1.168 137 P CA 0.774 63.859 63.100 -0.025 0.000 0.779 137 P CB 0.071 31.781 31.700 0.017 0.000 0.844 138 T N 1.247 115.777 114.554 -0.039 0.000 2.907 138 T HA 0.200 4.550 4.350 -0.000 0.000 0.298 138 T C -1.561 173.085 174.700 -0.090 0.000 1.017 138 T CA -1.436 60.622 62.100 -0.070 0.000 1.118 138 T CB 0.722 69.645 68.868 0.092 0.000 0.948 138 T HN -0.133 nan 8.240 nan 0.000 0.531 139 P HA 0.187 nan 4.420 nan 0.000 0.218 139 P C 0.113 177.349 177.300 -0.106 0.000 1.148 139 P CA 0.806 63.823 63.100 -0.139 0.000 0.822 139 P CB 0.200 31.799 31.700 -0.168 0.000 0.784 140 I N -2.479 118.066 120.570 -0.042 0.000 2.787 140 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 140 I C -0.241 175.952 176.117 0.127 0.000 1.365 140 I CA -1.045 60.270 61.300 0.026 0.000 1.029 140 I CB 1.990 39.986 38.000 -0.006 0.000 1.313 140 I HN -0.118 nan 8.210 nan 0.000 0.431 141 G N 3.842 112.718 108.800 0.127 0.000 2.568 141 G HA2 0.318 4.278 3.960 -0.000 0.000 0.293 141 G HA3 0.318 4.278 3.960 -0.000 0.000 0.293 141 G C 0.428 175.331 174.900 0.004 0.000 1.347 141 G CA -0.496 44.652 45.100 0.080 0.000 1.039 141 G HN 0.689 nan 8.290 nan 0.000 0.523 142 M N -0.904 118.533 119.600 -0.271 0.000 2.192 142 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 142 M C 0.648 176.580 176.300 -0.612 0.000 1.071 142 M CA 1.540 56.476 55.300 -0.608 0.000 1.082 142 M CB -0.460 31.481 32.600 -1.098 0.000 1.373 142 M HN 0.455 nan 8.290 nan 0.000 0.408 143 Y N -0.892 119.443 120.300 0.058 0.000 2.839 143 Y HA 0.581 5.130 4.550 -0.000 0.000 0.361 143 Y C 1.485 177.455 175.900 0.116 0.000 1.008 143 Y CA -0.320 57.814 58.100 0.058 0.000 1.534 143 Y CB -1.027 37.451 38.460 0.030 0.000 1.395 143 Y HN 0.210 nan 8.280 nan 0.000 0.534 144 A N 0.421 123.363 122.820 0.204 0.000 1.877 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 144 A C 2.082 179.806 177.584 0.234 0.000 1.186 144 A CA 1.476 53.677 52.037 0.272 0.000 0.620 144 A CB -0.504 18.672 19.000 0.294 0.000 0.822 144 A HN 0.505 nan 8.150 nan 0.000 0.443 145 L N -0.123 121.203 121.223 0.173 0.000 1.990 145 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 145 L C 2.513 179.456 176.870 0.123 0.000 1.072 145 L CA 2.523 57.446 54.840 0.139 0.000 0.755 145 L CB -1.055 41.073 42.059 0.115 0.000 0.889 145 L HN 0.535 nan 8.230 nan 0.000 0.432 146 R N -0.041 120.535 120.500 0.126 0.000 2.073 146 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 146 R C 2.142 178.483 176.300 0.068 0.000 1.134 146 R CA 1.750 57.901 56.100 0.085 0.000 0.952 146 R CB -0.341 30.015 30.300 0.094 0.000 0.850 146 R HN 0.515 nan 8.270 nan 0.000 0.433 147 E N -0.980 119.303 120.200 0.138 0.000 2.070 147 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 147 E C 1.809 178.394 176.600 -0.025 0.000 1.004 147 E CA 1.745 58.250 56.400 0.175 0.000 0.805 147 E CB -0.412 29.526 29.700 0.398 0.000 0.744 147 E HN 0.431 nan 8.360 nan 0.000 0.451 148 Y N 1.429 121.462 120.300 -0.445 0.000 2.163 148 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 148 Y C 2.007 177.636 175.900 -0.453 0.000 1.136 148 Y CA 1.346 58.836 58.100 -1.016 0.000 1.147 148 Y CB -0.321 37.563 38.460 -0.959 0.000 0.987 148 Y HN -0.074 nan 8.280 nan 0.000 0.509 149 L N -0.824 120.199 121.223 -0.333 0.000 2.046 149 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 149 L C 2.839 179.564 176.870 -0.242 0.000 1.077 149 L CA 1.635 56.282 54.840 -0.321 0.000 0.747 149 L CB -0.894 41.094 42.059 -0.118 0.000 0.896 149 L HN 0.249 nan 8.230 nan 0.000 0.432 150 S N -0.325 115.287 115.700 -0.147 0.000 2.356 150 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 150 S C 2.149 176.690 174.600 -0.099 0.000 1.032 150 S CA 1.299 59.446 58.200 -0.089 0.000 1.005 150 S CB -0.114 63.069 63.200 -0.029 0.000 0.867 150 S HN 0.434 nan 8.310 nan 0.000 0.449 151 A N 1.533 124.287 122.820 -0.111 0.000 1.877 151 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 151 A C 2.261 179.766 177.584 -0.132 0.000 1.186 151 A CA 1.608 53.607 52.037 -0.063 0.000 0.620 151 A CB -0.734 18.297 19.000 0.052 0.000 0.822 151 A HN 0.586 nan 8.150 nan 0.000 0.443 152 R N -0.658 119.660 120.500 -0.303 0.000 2.075 152 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 152 R C 2.571 178.764 176.300 -0.178 0.000 1.126 152 R CA 1.474 57.396 56.100 -0.296 0.000 0.963 152 R CB -0.301 29.657 30.300 -0.570 0.000 0.858 152 R HN 0.545 nan 8.270 nan 0.000 0.435 153 S N -0.600 114.996 115.700 -0.173 0.000 2.400 153 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 153 S C 1.632 176.191 174.600 -0.067 0.000 1.025 153 S CA 1.955 60.091 58.200 -0.106 0.000 0.993 153 S CB -0.182 62.960 63.200 -0.095 0.000 0.808 153 S HN 0.427 nan 8.310 nan 0.000 0.478 154 T N 1.428 115.947 114.554 -0.059 0.000 2.737 154 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 154 T C 1.847 176.532 174.700 -0.025 0.000 1.038 154 T CA 1.540 63.620 62.100 -0.033 0.000 1.144 154 T CB -0.496 68.359 68.868 -0.022 0.000 0.866 154 T HN 0.283 nan 8.240 nan 0.000 0.434 155 V N 1.475 121.374 119.914 -0.026 0.000 2.358 155 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 155 V C 2.465 178.553 176.094 -0.011 0.000 1.047 155 V CA 1.648 63.941 62.300 -0.011 0.000 1.035 155 V CB -0.642 31.180 31.823 -0.002 0.000 0.658 155 V HN 0.523 nan 8.190 nan 0.000 0.452 156 E N -0.069 120.115 120.200 -0.026 0.000 2.038 156 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 156 E C 2.066 178.655 176.600 -0.018 0.000 1.000 156 E CA 1.605 57.991 56.400 -0.023 0.000 0.803 156 E CB -0.249 29.427 29.700 -0.040 0.000 0.750 156 E HN 0.530 nan 8.360 nan 0.000 0.448 157 D N 0.523 120.910 120.400 -0.023 0.000 2.116 157 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 157 D C 1.768 178.061 176.300 -0.011 0.000 0.998 157 D CA 1.225 55.214 54.000 -0.018 0.000 0.836 157 D CB -0.046 40.742 40.800 -0.019 0.000 0.951 157 D HN 0.097 nan 8.370 nan 0.000 0.449 158 K N -0.114 120.280 120.400 -0.008 0.000 2.097 158 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 158 K C 2.313 178.913 176.600 -0.000 0.000 1.049 158 K CA 0.530 56.815 56.287 -0.004 0.000 0.933 158 K CB -0.046 32.454 32.500 -0.001 0.000 0.717 158 K HN 0.166 nan 8.250 nan 0.000 0.442 159 L N 0.541 121.765 121.223 0.001 0.000 2.109 159 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 159 L C 2.099 178.970 176.870 0.001 0.000 1.086 159 L CA 0.852 55.695 54.840 0.006 0.000 0.760 159 L CB -0.131 41.936 42.059 0.013 0.000 0.910 159 L HN 0.154 nan 8.230 nan 0.000 0.437 160 L N -1.058 120.163 121.223 -0.004 0.000 2.249 160 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 160 L C 1.320 178.186 176.870 -0.006 0.000 1.090 160 L CA 0.336 55.172 54.840 -0.006 0.000 0.802 160 L CB -0.729 41.324 42.059 -0.011 0.000 0.947 160 L HN 0.360 nan 8.230 nan 0.000 0.453 173 G N 0.726 109.525 108.800 -0.001 0.000 2.305 173 G HA2 0.387 4.347 3.960 -0.000 0.000 0.243 173 G HA3 0.387 4.347 3.960 -0.000 0.000 0.243 173 G C 0.614 175.516 174.900 0.002 0.000 1.288 173 G CA 0.837 45.937 45.100 0.000 0.000 0.901 173 G HN 0.728 nan 8.290 nan 0.000 0.516 174 S N 1.164 116.866 115.700 0.003 0.000 2.560 174 S HA 0.027 4.497 4.470 -0.000 0.000 0.284 174 S C 1.186 175.790 174.600 0.007 0.000 1.327 174 S CA -0.029 58.173 58.200 0.005 0.000 1.055 174 S CB 0.648 63.851 63.200 0.005 0.000 0.868 174 S HN 0.650 nan 8.310 nan 0.000 0.506 175 Q N 2.125 121.928 119.800 0.006 0.000 2.247 175 Q HA 0.138 4.478 4.340 -0.000 0.000 0.204 175 Q C 0.176 176.181 176.000 0.008 0.000 0.872 175 Q CA -0.177 55.630 55.803 0.007 0.000 0.951 175 Q CB 0.576 29.317 28.738 0.005 0.000 1.099 175 Q HN 0.661 nan 8.270 nan 0.000 0.501 176 S N 2.224 117.929 115.700 0.008 0.000 2.515 176 S HA 0.054 4.524 4.470 -0.000 0.000 0.285 176 S C -1.322 173.284 174.600 0.010 0.000 1.265 176 S CA -1.262 56.942 58.200 0.008 0.000 1.079 176 S CB 0.681 63.885 63.200 0.007 0.000 0.877 176 S HN 0.142 nan 8.310 nan 0.000 0.493 177 P HA -0.037 nan 4.420 nan 0.000 0.218 177 P C 1.287 178.592 177.300 0.008 0.000 1.149 177 P CA 0.891 63.998 63.100 0.010 0.000 0.817 177 P CB -0.026 31.679 31.700 0.008 0.000 0.785 178 S N -0.128 115.575 115.700 0.005 0.000 2.406 178 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 178 S C 1.854 176.456 174.600 0.003 0.000 1.020 178 S CA 0.516 58.716 58.200 0.001 0.000 0.965 178 S CB -0.987 62.213 63.200 -0.000 0.000 0.798 178 S HN 0.047 nan 8.310 nan 0.000 0.488 179 L N 1.458 122.686 121.223 0.008 0.000 2.083 179 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 179 L C 1.977 178.859 176.870 0.020 0.000 1.083 179 L CA 1.401 56.248 54.840 0.012 0.000 0.752 179 L CB -0.617 41.449 42.059 0.013 0.000 0.899 179 L HN 0.240 nan 8.230 nan 0.000 0.433 180 L N -1.013 120.226 121.223 0.027 0.000 2.056 180 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 180 L C 2.265 179.151 176.870 0.026 0.000 1.078 180 L CA 1.722 56.592 54.840 0.050 0.000 0.749 180 L CB -0.573 41.521 42.059 0.058 0.000 0.901 180 L HN 0.265 nan 8.230 nan 0.000 0.433 181 L N -0.896 120.322 121.223 -0.009 0.000 2.201 181 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 181 L C 2.480 179.303 176.870 -0.078 0.000 1.105 181 L CA 1.128 55.932 54.840 -0.061 0.000 0.775 181 L CB -0.477 41.556 42.059 -0.044 0.000 0.913 181 L HN 0.396 nan 8.230 nan 0.000 0.440 182 E N 0.402 120.583 120.200 -0.032 0.000 2.106 182 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 182 E C 2.212 178.805 176.600 -0.011 0.000 0.984 182 E CA 0.828 57.218 56.400 -0.017 0.000 0.806 182 E CB 0.066 29.769 29.700 0.005 0.000 0.750 182 E HN 0.296 nan 8.360 nan 0.000 0.458 183 L N 1.496 122.722 121.223 0.005 0.000 2.012 183 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 183 L C 2.515 179.375 176.870 -0.018 0.000 1.073 183 L CA 1.883 56.755 54.840 0.054 0.000 0.748 183 L CB -0.417 41.733 42.059 0.152 0.000 0.891 183 L HN 0.006 nan 8.230 nan 0.000 0.431 184 R N -1.243 119.063 120.500 -0.323 0.000 2.081 184 R HA -0.219 4.120 4.340 -0.000 0.000 0.235 184 R C 2.342 178.461 176.300 -0.302 0.000 1.131 184 R CA 1.621 57.242 56.100 -0.798 0.000 0.960 184 R CB -0.207 29.438 30.300 -1.093 0.000 0.856 184 R HN 0.399 nan 8.270 nan 0.000 0.436 185 Q N 0.451 120.157 119.800 -0.156 0.000 2.230 185 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 185 Q C 1.774 177.809 176.000 0.057 0.000 0.963 185 Q CA 1.260 57.031 55.803 -0.054 0.000 0.866 185 Q CB 0.003 28.720 28.738 -0.035 0.000 0.931 185 Q HN 0.452 nan 8.270 nan 0.000 0.452 186 I N 0.136 120.775 120.570 0.114 0.000 2.252 186 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 186 I C 1.419 177.800 176.117 0.441 0.000 1.102 186 I CA 1.133 62.613 61.300 0.299 0.000 1.385 186 I CB -0.185 37.946 38.000 0.218 0.000 1.064 186 I HN 0.159 nan 8.210 nan 0.000 0.414 187 D N 1.093 121.675 120.400 0.305 0.000 2.084 187 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 187 D C 2.265 178.674 176.300 0.182 0.000 0.990 187 D CA 1.668 55.854 54.000 0.310 0.000 0.826 187 D CB -0.295 40.663 40.800 0.263 0.000 0.971 187 D HN 0.323 nan 8.370 nan 0.000 0.453 188 A N 1.146 124.005 122.820 0.066 0.000 1.865 188 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 188 A C 1.865 179.550 177.584 0.168 0.000 1.191 188 A CA 1.997 54.038 52.037 0.007 0.000 0.623 188 A CB -0.588 18.335 19.000 -0.129 0.000 0.826 188 A HN 0.050 nan 8.150 nan 0.000 0.444 189 D N -1.098 119.378 120.400 0.127 0.000 2.144 189 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 189 D C 1.543 177.809 176.300 -0.057 0.000 0.978 189 D CA 0.927 54.945 54.000 0.030 0.000 0.833 189 D CB -0.406 40.370 40.800 -0.040 0.000 0.961 189 D HN 0.478 nan 8.370 nan 0.000 0.470 190 F N 0.270 120.248 119.950 0.048 0.000 2.171 190 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 190 F C 2.363 178.117 175.800 -0.076 0.000 1.090 190 F CA 0.719 58.711 58.000 -0.015 0.000 1.293 190 F CB -0.141 38.845 39.000 -0.023 0.000 1.013 190 F HN -0.079 nan 8.300 nan 0.000 0.486 191 M N -0.892 118.775 119.600 0.111 0.000 2.132 191 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 191 M C 2.330 178.624 176.300 -0.011 0.000 1.065 191 M CA 1.183 56.516 55.300 0.056 0.000 1.122 191 M CB -1.371 31.306 32.600 0.129 0.000 1.365 191 M HN 0.229 nan 8.290 nan 0.000 0.411 192 L N 0.910 122.136 121.223 0.005 0.000 2.012 192 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 192 L C 2.219 178.987 176.870 -0.171 0.000 1.073 192 L CA 1.987 56.734 54.840 -0.155 0.000 0.748 192 L CB -0.661 41.319 42.059 -0.131 0.000 0.891 192 L HN 0.201 nan 8.230 nan 0.000 0.431 193 K N -1.159 119.134 120.400 -0.178 0.000 2.097 193 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 193 K C 1.934 178.387 176.600 -0.245 0.000 1.049 193 K CA 1.512 57.666 56.287 -0.221 0.000 0.933 193 K CB -0.298 32.022 32.500 -0.300 0.000 0.717 193 K HN 0.278 nan 8.250 nan 0.000 0.442 194 V N 1.830 121.594 119.914 -0.250 0.000 2.407 194 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 194 V C 1.938 177.842 176.094 -0.316 0.000 1.055 194 V CA 1.749 63.814 62.300 -0.391 0.000 1.049 194 V CB -0.424 31.213 31.823 -0.312 0.000 0.662 194 V HN 0.337 nan 8.190 nan 0.000 0.455 195 E N 0.152 120.227 120.200 -0.208 0.000 2.051 195 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 195 E C 2.246 178.758 176.600 -0.147 0.000 0.991 195 E CA 1.316 57.618 56.400 -0.163 0.000 0.799 195 E CB -0.216 29.387 29.700 -0.161 0.000 0.748 195 E HN 0.504 nan 8.360 nan 0.000 0.449 196 L N 0.573 121.702 121.223 -0.157 0.000 2.027 196 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 196 L C 2.640 179.456 176.870 -0.090 0.000 1.074 196 L CA 1.012 55.778 54.840 -0.122 0.000 0.745 196 L CB -0.534 41.441 42.059 -0.140 0.000 0.898 196 L HN 0.138 nan 8.230 nan 0.000 0.433 197 A N 0.425 123.159 122.820 -0.144 0.000 1.930 197 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 197 A C 2.457 180.042 177.584 0.002 0.000 1.175 197 A CA 2.164 54.158 52.037 -0.071 0.000 0.627 197 A CB -0.973 17.917 19.000 -0.184 0.000 0.815 197 A HN 0.538 nan 8.150 nan 0.000 0.443 198 T N -3.347 111.144 114.554 -0.105 0.000 2.746 198 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 198 T C 1.897 176.607 174.700 0.017 0.000 1.039 198 T CA 2.183 64.288 62.100 0.007 0.000 1.142 198 T CB -1.022 67.825 68.868 -0.034 0.000 0.866 198 T HN 0.383 nan 8.240 nan 0.000 0.444 199 T N 0.288 114.842 114.554 0.001 0.000 2.904 199 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 199 T C 1.886 176.614 174.700 0.047 0.000 1.059 199 T CA 1.491 63.598 62.100 0.011 0.000 1.137 199 T CB -0.593 68.274 68.868 -0.001 0.000 0.879 199 T HN 0.681 nan 8.240 nan 0.000 0.467 200 H N 0.167 119.216 119.070 -0.034 0.000 2.357 200 H HA 0.080 4.637 4.556 0.000 0.000 0.301 200 H C 1.965 177.281 175.328 -0.020 0.000 1.082 200 H CA 1.633 57.666 56.048 -0.024 0.000 1.342 200 H CB -0.506 29.242 29.762 -0.023 0.000 1.389 200 H HN 0.307 nan 8.280 nan 0.000 0.511 201 L N -0.109 121.121 121.223 0.013 0.000 2.046 201 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 201 L C 2.246 179.042 176.870 -0.123 0.000 1.077 201 L CA 1.915 56.716 54.840 -0.065 0.000 0.747 201 L CB -0.955 41.123 42.059 0.033 0.000 0.896 201 L HN 0.215 nan 8.230 nan 0.000 0.432 202 S N -1.075 114.579 115.700 -0.076 0.000 2.382 202 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 202 S C 1.787 176.333 174.600 -0.090 0.000 1.027 202 S CA 1.637 59.786 58.200 -0.084 0.000 0.991 202 S CB -0.618 62.555 63.200 -0.045 0.000 0.823 202 S HN 0.601 nan 8.310 nan 0.000 0.469 203 T N 2.256 116.756 114.554 -0.090 0.000 2.684 203 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 203 T C 1.851 176.485 174.700 -0.110 0.000 1.036 203 T CA 1.615 63.662 62.100 -0.088 0.000 1.148 203 T CB -0.358 68.455 68.868 -0.091 0.000 0.863 203 T HN 0.227 nan 8.240 nan 0.000 0.436 204 M N 1.376 120.870 119.600 -0.176 0.000 2.080 204 M HA -0.038 4.442 4.480 -0.000 0.000 0.260 204 M C 2.162 178.387 176.300 -0.125 0.000 1.068 204 M CA 1.334 56.539 55.300 -0.158 0.000 1.109 204 M CB -0.976 31.498 32.600 -0.210 0.000 1.342 204 M HN 0.090 nan 8.290 nan 0.000 0.405 205 V N 0.319 120.118 119.914 -0.193 0.000 2.343 205 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 205 V C 2.444 178.515 176.094 -0.039 0.000 1.051 205 V CA 2.051 64.208 62.300 -0.239 0.000 1.036 205 V CB -0.766 30.813 31.823 -0.407 0.000 0.654 205 V HN 0.473 nan 8.190 nan 0.000 0.451 206 R N 0.134 120.615 120.500 -0.031 0.000 2.081 206 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 206 R C 2.465 178.797 176.300 0.054 0.000 1.131 206 R CA 1.489 57.604 56.100 0.025 0.000 0.960 206 R CB -0.660 29.644 30.300 0.007 0.000 0.856 206 R HN 0.536 nan 8.270 nan 0.000 0.436 207 A N 0.735 123.572 122.820 0.030 0.000 1.908 207 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 207 A C 2.359 180.002 177.584 0.098 0.000 1.181 207 A CA 1.540 53.607 52.037 0.049 0.000 0.627 207 A CB -0.515 18.497 19.000 0.019 0.000 0.818 207 A HN 0.130 nan 8.150 nan 0.000 0.445 208 V N 0.038 120.028 119.914 0.126 0.000 2.427 208 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 208 V C 2.390 178.647 176.094 0.271 0.000 1.051 208 V CA 1.803 64.235 62.300 0.221 0.000 1.048 208 V CB -0.693 31.325 31.823 0.324 0.000 0.666 208 V HN 0.566 nan 8.190 nan 0.000 0.456 209 I N 0.842 121.568 120.570 0.261 0.000 2.151 209 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 209 I C 2.454 178.709 176.117 0.231 0.000 1.080 209 I CA 2.319 63.766 61.300 0.245 0.000 1.339 209 I CB -0.518 37.599 38.000 0.196 0.000 1.039 209 I HN 0.419 nan 8.210 nan 0.000 0.409 210 N N 0.962 119.766 118.700 0.173 0.000 2.084 210 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 210 N C 1.823 177.427 175.510 0.157 0.000 1.030 210 N CA 1.752 54.890 53.050 0.147 0.000 0.849 210 N CB -0.160 38.388 38.487 0.101 0.000 1.012 210 N HN 0.319 nan 8.380 nan 0.000 0.423 211 A N -0.613 122.301 122.820 0.157 0.000 1.908 211 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 211 A C 2.230 179.916 177.584 0.171 0.000 1.181 211 A CA 1.513 53.634 52.037 0.140 0.000 0.627 211 A CB -1.339 17.741 19.000 0.132 0.000 0.818 211 A HN 0.604 nan 8.150 nan 0.000 0.445 212 Y N 0.361 120.740 120.300 0.131 0.000 2.114 212 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 212 Y C 2.010 178.045 175.900 0.225 0.000 1.143 212 Y CA 2.017 60.210 58.100 0.156 0.000 1.135 212 Y CB -0.265 38.272 38.460 0.127 0.000 0.980 212 Y HN 0.206 nan 8.280 nan 0.000 0.499 213 L N -0.405 121.025 121.223 0.344 0.000 2.141 213 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 213 L C 2.230 179.255 176.870 0.259 0.000 1.094 213 L CA 0.903 55.941 54.840 0.331 0.000 0.763 213 L CB -0.460 41.782 42.059 0.304 0.000 0.908 213 L HN 0.318 nan 8.230 nan 0.000 0.437 214 L N -0.600 120.708 121.223 0.142 0.000 2.217 214 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 214 L C 1.538 178.387 176.870 -0.035 0.000 1.107 214 L CA 0.778 55.654 54.840 0.060 0.000 0.783 214 L CB -0.255 41.830 42.059 0.044 0.000 0.919 214 L HN 0.361 nan 8.230 nan 0.000 0.442 215 N N -0.874 117.787 118.700 -0.065 0.000 2.171 215 N HA -0.032 4.708 4.740 -0.000 0.000 0.212 215 N C 1.501 176.860 175.510 -0.251 0.000 1.184 215 N CA 0.024 52.984 53.050 -0.151 0.000 0.888 215 N CB 0.321 38.757 38.487 -0.085 0.000 1.038 215 N HN 0.513 nan 8.380 nan 0.000 0.517 216 W N 2.240 123.308 121.300 -0.386 0.000 2.374 216 W HA -0.036 4.624 4.660 -0.000 0.000 0.288 216 W C 0.963 177.323 176.519 -0.265 0.000 1.218 216 W CA 0.446 57.481 57.345 -0.516 0.000 1.245 216 W CB -0.558 28.471 29.460 -0.718 0.000 1.126 216 W HN -0.073 nan 8.180 nan 0.000 0.545 217 K N 0.724 120.463 120.400 -1.102 0.000 2.057 217 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 217 K C 2.177 178.536 176.600 -0.403 0.000 1.049 217 K CA 1.515 57.237 56.287 -0.942 0.000 0.931 217 K CB -0.197 31.710 32.500 -0.987 0.000 0.714 217 K HN -0.081 nan 8.250 nan 0.000 0.440 218 K N 1.022 121.232 120.400 -0.317 0.000 2.155 218 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 218 K C 2.122 178.644 176.600 -0.131 0.000 1.052 218 K CA 0.734 56.908 56.287 -0.189 0.000 0.948 218 K CB -0.173 32.229 32.500 -0.163 0.000 0.728 218 K HN 0.172 nan 8.250 nan 0.000 0.448 219 L N 0.666 121.816 121.223 -0.121 0.000 2.042 219 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 219 L C 2.143 179.005 176.870 -0.012 0.000 1.076 219 L CA 0.909 55.716 54.840 -0.054 0.000 0.749 219 L CB -0.379 41.661 42.059 -0.030 0.000 0.893 219 L HN 0.077 nan 8.230 nan 0.000 0.432 220 I N -1.336 119.238 120.570 0.006 0.000 2.480 220 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 220 I C 0.801 176.917 176.117 -0.002 0.000 1.124 220 I CA 1.007 62.335 61.300 0.046 0.000 1.444 220 I CB -0.402 37.679 38.000 0.135 0.000 1.098 220 I HN 0.294 nan 8.210 nan 0.000 0.428 221 Q N 1.425 121.194 119.800 -0.051 0.000 2.932 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.248 221 Q C -1.881 174.070 176.000 -0.082 0.000 0.982 221 Q CA -1.450 54.318 55.803 -0.059 0.000 0.730 221 Q CB 1.719 30.418 28.738 -0.066 0.000 1.249 221 Q HN 0.208 nan 8.270 nan 0.000 0.476 222 P HA -0.053 nan 4.420 nan 0.000 0.229 222 P C -0.071 177.187 177.300 -0.071 0.000 1.160 222 P CA 0.602 63.654 63.100 -0.081 0.000 0.777 222 P CB 0.761 32.413 31.700 -0.081 0.000 0.814 223 R N -0.127 120.337 120.500 -0.060 0.000 2.561 223 R HA 0.481 4.821 4.340 -0.000 0.000 0.297 223 R C -0.362 175.908 176.300 -0.049 0.000 0.969 223 R CA -0.365 55.704 56.100 -0.052 0.000 0.879 223 R CB 1.840 32.114 30.300 -0.043 0.000 1.178 223 R HN -0.053 nan 8.270 nan 0.000 0.445 224 T N -0.744 113.782 114.554 -0.047 0.000 2.792 224 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 224 T C 0.408 175.086 174.700 -0.037 0.000 0.990 224 T CA -0.936 61.138 62.100 -0.043 0.000 0.960 224 T CB 2.003 70.844 68.868 -0.046 0.000 0.939 224 T HN 0.623 nan 8.240 nan 0.000 0.439 225 G N 0.705 109.482 108.800 -0.039 0.000 2.448 225 G HA2 0.510 4.470 3.960 -0.000 0.000 0.285 225 G HA3 0.510 4.470 3.960 -0.000 0.000 0.285 225 G C 0.091 174.953 174.900 -0.064 0.000 1.176 225 G CA -0.522 44.546 45.100 -0.053 0.000 0.852 225 G HN 1.636 nan 8.290 nan 0.000 0.530 226 S N -0.299 115.328 115.700 -0.122 0.000 3.685 226 S HA -0.047 4.423 4.470 -0.000 0.000 0.106 226 S C -0.877 173.452 174.600 -0.453 0.000 0.859 226 S CA -0.591 57.449 58.200 -0.266 0.000 0.823 226 S CB -0.374 62.865 63.200 0.065 0.000 1.208 226 S HN 0.596 nan 8.310 nan 0.000 0.695 227 D N 2.046 122.239 120.400 -0.345 0.000 2.489 227 D HA 0.160 4.800 4.640 -0.000 0.000 0.237 227 D C 1.169 177.306 176.300 -0.272 0.000 1.212 227 D CA 0.101 53.968 54.000 -0.222 0.000 1.058 227 D CB 0.060 40.787 40.800 -0.121 0.000 1.098 227 D HN 0.560 nan 8.370 nan 0.000 0.509 228 H N 2.909 121.972 119.070 -0.011 0.000 2.563 228 H HA 0.065 4.621 4.556 -0.000 0.000 0.264 228 H C 1.448 176.771 175.328 -0.008 0.000 0.957 228 H CA 0.312 56.355 56.048 -0.009 0.000 1.173 228 H CB 0.352 30.108 29.762 -0.010 0.000 1.420 228 H HN 0.499 nan 8.280 nan 0.000 0.551 229 M N 0.742 120.391 119.600 0.082 0.000 2.419 229 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 229 M C 0.372 176.688 176.300 0.026 0.000 1.082 229 M CA 0.578 55.908 55.300 0.050 0.000 1.119 229 M CB 0.525 33.145 32.600 0.034 0.000 1.398 229 M HN -0.130 nan 8.290 nan 0.000 0.453 230 V N 0.175 120.097 119.914 0.013 0.000 2.667 230 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 230 V C 0.030 176.126 176.094 0.003 0.000 1.048 230 V CA -0.559 61.743 62.300 0.003 0.000 0.928 230 V CB 1.755 33.573 31.823 -0.007 0.000 1.004 230 V HN 0.385 nan 8.190 nan 0.000 0.444 231 S N 0.000 115.702 115.700 0.003 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.201 58.200 0.002 0.000 1.107 231 S CB 0.000 63.204 63.200 0.007 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517