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 1h68_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGLTTLFWLG AIGMLVGTLA FAWAGRDAGS GERRYYVTLV GISGIAAVAY DATA SEQUENCE VVMALGVGWV PVAERTVFAP RYIDWILTTP LIVYFLGLLA GLDSREFGIV DATA SEQUENCE ITLNTVVMLA GFAGAMVPGI ERYALFGMGA VAFLGLVYYL VGPMTESASQ DATA SEQUENCE RSSGIKSLYV RLRNLTVILW AIYPFIWLLG PPGVALLTPT VDVALIVYLD DATA SEQUENCE LVTKVGFGFI ALDAAATL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.088 176.094 -0.010 0.000 1.182 2 V CA 0.000 62.300 62.300 0.000 0.000 1.235 2 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 3 G N 4.026 112.827 108.800 0.002 0.000 2.601 3 G HA2 0.586 4.546 3.960 0.001 0.000 0.317 3 G HA3 0.586 4.546 3.960 0.001 0.000 0.317 3 G C 0.586 175.437 174.900 -0.082 0.000 1.246 3 G CA -0.530 44.565 45.100 -0.009 0.000 1.012 3 G HN 0.911 nan 8.290 nan 0.000 0.494 4 L N -0.542 120.604 121.223 -0.130 0.000 1.990 4 L HA -0.167 4.174 4.340 0.001 0.000 0.213 4 L C 3.253 179.880 176.870 -0.405 0.000 1.072 4 L CA 1.944 56.524 54.840 -0.432 0.000 0.755 4 L CB -0.683 41.151 42.059 -0.375 0.000 0.889 4 L HN 0.581 nan 8.230 nan 0.000 0.432 5 T N -1.202 113.390 114.554 0.064 0.000 2.665 5 T HA -0.229 4.121 4.350 0.001 0.000 0.268 5 T C 1.856 176.679 174.700 0.206 0.000 1.035 5 T CA 2.081 64.319 62.100 0.229 0.000 1.151 5 T CB -0.401 68.645 68.868 0.297 0.000 0.862 5 T HN 0.395 nan 8.240 nan 0.000 0.438 6 T N 2.191 116.852 114.554 0.179 0.000 2.746 6 T HA 0.061 4.411 4.350 0.001 0.000 0.267 6 T C 1.996 176.769 174.700 0.121 0.000 1.039 6 T CA 0.825 63.053 62.100 0.214 0.000 1.142 6 T CB -0.414 68.522 68.868 0.113 0.000 0.866 6 T HN 0.257 nan 8.240 nan 0.000 0.444 7 L N -0.356 120.831 121.223 -0.061 0.000 2.093 7 L HA 0.002 4.343 4.340 0.001 0.000 0.208 7 L C 2.292 179.130 176.870 -0.054 0.000 1.085 7 L CA 1.384 56.149 54.840 -0.126 0.000 0.755 7 L CB -0.574 41.313 42.059 -0.287 0.000 0.904 7 L HN 0.291 nan 8.230 nan 0.000 0.435 8 F N -1.419 118.513 119.950 -0.030 0.000 2.146 8 F HA -0.246 4.281 4.527 0.001 0.000 0.298 8 F C 2.246 178.005 175.800 -0.068 0.000 1.096 8 F CA 0.830 58.813 58.000 -0.029 0.000 1.275 8 F CB -0.346 38.579 39.000 -0.126 0.000 1.008 8 F HN 0.088 nan 8.300 nan 0.000 0.480 9 W N 0.580 122.005 121.300 0.209 0.000 2.358 9 W HA -0.167 4.494 4.660 0.001 0.000 0.303 9 W C 2.230 178.763 176.519 0.022 0.000 1.208 9 W CA 0.589 57.999 57.345 0.108 0.000 1.274 9 W CB -0.497 29.012 29.460 0.081 0.000 1.138 9 W HN -0.045 nan 8.180 nan 0.000 0.515 10 L N -0.350 121.003 121.223 0.217 0.000 2.046 10 L HA -0.150 4.191 4.340 0.001 0.000 0.208 10 L C 2.662 179.504 176.870 -0.046 0.000 1.077 10 L CA 1.520 56.405 54.840 0.076 0.000 0.747 10 L CB -1.483 40.595 42.059 0.032 0.000 0.896 10 L HN 0.148 nan 8.230 nan 0.000 0.432 11 G N -0.579 108.091 108.800 -0.217 0.000 2.418 11 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 11 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 11 G C 1.773 176.444 174.900 -0.381 0.000 1.158 11 G CA 0.785 45.512 45.100 -0.621 0.000 0.771 11 G HN 0.470 nan 8.290 nan 0.000 0.545 12 A N 0.810 123.570 122.820 -0.100 0.000 1.877 12 A HA 0.037 4.358 4.320 0.001 0.000 0.216 12 A C 2.403 180.048 177.584 0.101 0.000 1.186 12 A CA 1.325 53.422 52.037 0.099 0.000 0.620 12 A CB -0.367 18.767 19.000 0.223 0.000 0.822 12 A HN 0.374 nan 8.150 nan 0.000 0.443 13 I N -0.340 120.300 120.570 0.116 0.000 2.179 13 I HA -0.203 3.968 4.170 0.001 0.000 0.242 13 I C 2.723 178.860 176.117 0.032 0.000 1.088 13 I CA 1.177 62.527 61.300 0.084 0.000 1.357 13 I CB -0.670 37.380 38.000 0.082 0.000 1.051 13 I HN 0.398 nan 8.210 nan 0.000 0.409 14 G N 0.783 109.582 108.800 -0.002 0.000 2.418 14 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 14 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 14 G C 1.651 176.535 174.900 -0.028 0.000 1.158 14 G CA 0.520 45.611 45.100 -0.016 0.000 0.771 14 G HN 0.116 nan 8.290 nan 0.000 0.545 15 M N 0.246 119.832 119.600 -0.023 0.000 2.159 15 M HA 0.114 4.595 4.480 0.001 0.000 0.263 15 M C 2.644 178.950 176.300 0.010 0.000 1.063 15 M CA 0.842 56.147 55.300 0.009 0.000 1.110 15 M CB -1.139 31.502 32.600 0.067 0.000 1.374 15 M HN 0.197 nan 8.290 nan 0.000 0.411 16 L N -0.839 120.402 121.223 0.029 0.000 2.046 16 L HA -0.175 4.165 4.340 0.001 0.000 0.208 16 L C 2.503 179.370 176.870 -0.006 0.000 1.077 16 L CA 0.717 55.576 54.840 0.032 0.000 0.747 16 L CB -0.788 41.305 42.059 0.057 0.000 0.896 16 L HN 0.061 nan 8.230 nan 0.000 0.432 17 V N 0.220 120.124 119.914 -0.017 0.000 2.343 17 V HA -0.208 3.913 4.120 0.001 0.000 0.247 17 V C 2.622 178.643 176.094 -0.121 0.000 1.051 17 V CA 2.043 64.328 62.300 -0.026 0.000 1.036 17 V CB -1.232 30.604 31.823 0.021 0.000 0.654 17 V HN 0.567 nan 8.190 nan 0.000 0.451 18 G N -0.459 108.193 108.800 -0.247 0.000 2.421 18 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 18 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 18 G C 1.693 176.119 174.900 -0.791 0.000 1.171 18 G CA 1.503 46.154 45.100 -0.748 0.000 0.775 18 G HN 0.463 nan 8.290 nan 0.000 0.543 19 T N 1.605 116.029 114.554 -0.216 0.000 2.684 19 T HA -0.102 4.248 4.350 0.001 0.000 0.267 19 T C 2.422 177.145 174.700 0.039 0.000 1.036 19 T CA 1.186 63.299 62.100 0.022 0.000 1.148 19 T CB -0.279 68.636 68.868 0.079 0.000 0.863 19 T HN 0.156 nan 8.240 nan 0.000 0.436 20 L N 0.614 121.839 121.223 0.004 0.000 2.083 20 L HA -0.073 4.268 4.340 0.001 0.000 0.209 20 L C 3.051 179.990 176.870 0.115 0.000 1.083 20 L CA 1.196 56.078 54.840 0.070 0.000 0.752 20 L CB -0.681 41.398 42.059 0.034 0.000 0.899 20 L HN 0.256 nan 8.230 nan 0.000 0.433 21 A N -0.085 122.738 122.820 0.004 0.000 1.898 21 A HA -0.150 4.171 4.320 0.001 0.000 0.216 21 A C 2.111 179.880 177.584 0.308 0.000 1.181 21 A CA 1.236 53.343 52.037 0.117 0.000 0.620 21 A CB -0.772 18.286 19.000 0.097 0.000 0.819 21 A HN 0.346 nan 8.150 nan 0.000 0.442 22 F N 0.014 120.148 119.950 0.308 0.000 2.146 22 F HA -0.091 4.437 4.527 0.001 0.000 0.298 22 F C 2.866 178.863 175.800 0.328 0.000 1.096 22 F CA 0.417 58.619 58.000 0.337 0.000 1.275 22 F CB -0.183 38.964 39.000 0.244 0.000 1.008 22 F HN 0.291 nan 8.300 nan 0.000 0.480 23 A N 0.615 123.689 122.820 0.423 0.000 1.902 23 A HA -0.236 4.084 4.320 0.001 0.000 0.217 23 A C 2.092 179.824 177.584 0.246 0.000 1.181 23 A CA 1.277 53.492 52.037 0.297 0.000 0.623 23 A CB -1.330 17.815 19.000 0.242 0.000 0.818 23 A HN 0.708 nan 8.150 nan 0.000 0.443 24 W N 0.637 122.010 121.300 0.122 0.000 2.378 24 W HA -0.115 4.545 4.660 0.001 0.000 0.313 24 W C 2.292 178.839 176.519 0.047 0.000 1.197 24 W CA 1.819 59.207 57.345 0.073 0.000 1.304 24 W CB -0.345 29.156 29.460 0.068 0.000 1.148 24 W HN 0.408 nan 8.180 nan 0.000 0.494 25 A N 0.596 123.566 122.820 0.249 0.000 2.076 25 A HA -0.072 4.248 4.320 0.001 0.000 0.220 25 A C 2.057 179.421 177.584 -0.366 0.000 1.160 25 A CA 1.865 53.964 52.037 0.103 0.000 0.653 25 A CB -1.315 17.937 19.000 0.421 0.000 0.801 25 A HN 0.364 nan 8.150 nan 0.000 0.455 26 G N -0.420 108.119 108.800 -0.435 0.000 3.189 26 G HA2 0.132 4.092 3.960 0.001 0.000 0.225 26 G HA3 0.132 4.092 3.960 0.001 0.000 0.225 26 G C 1.315 175.971 174.900 -0.407 0.000 1.159 26 G CA 0.404 45.017 45.100 -0.812 0.000 0.763 26 G HN 0.723 nan 8.290 nan 0.000 0.549 27 R N 0.098 120.373 120.500 -0.375 0.000 2.136 27 R HA -0.123 4.218 4.340 0.001 0.000 0.242 27 R C 1.833 177.977 176.300 -0.259 0.000 1.131 27 R CA 2.291 58.184 56.100 -0.346 0.000 0.937 27 R CB -1.229 28.721 30.300 -0.583 0.000 0.863 27 R HN 0.261 nan 8.270 nan 0.000 0.435 28 D N 0.960 121.198 120.400 -0.269 0.000 2.121 28 D HA 0.311 4.952 4.640 0.001 0.000 0.209 28 D C 0.920 177.131 176.300 -0.147 0.000 0.981 28 D CA 1.212 55.105 54.000 -0.178 0.000 0.875 28 D CB -0.516 40.192 40.800 -0.153 0.000 1.016 28 D HN 0.784 nan 8.370 nan 0.000 0.452 29 A N -0.814 121.898 122.820 -0.180 0.000 1.507 29 A HA 0.251 4.572 4.320 0.001 0.000 0.191 29 A C 1.819 179.394 177.584 -0.014 0.000 1.258 29 A CA 1.182 53.155 52.037 -0.107 0.000 0.630 29 A CB -2.041 16.886 19.000 -0.122 0.000 1.129 29 A HN 1.856 nan 8.150 nan 0.000 0.175 30 G N 1.600 110.408 108.800 0.013 0.000 3.628 30 G HA2 0.170 4.131 3.960 0.001 0.000 0.237 30 G HA3 0.170 4.131 3.960 0.001 0.000 0.237 30 G C 1.390 176.306 174.900 0.025 0.000 0.968 30 G CA 3.012 48.125 45.100 0.022 0.000 0.734 30 G HN 2.759 nan 8.290 nan 0.000 1.273 31 S N -2.854 112.873 115.700 0.045 0.000 2.551 31 S HA 0.480 4.951 4.470 0.001 0.000 0.236 31 S C 1.411 176.044 174.600 0.056 0.000 0.915 31 S CA 0.902 59.127 58.200 0.041 0.000 1.525 31 S CB -0.046 63.169 63.200 0.025 0.000 1.256 31 S HN 1.536 nan 8.310 nan 0.000 0.641 32 G N -0.177 108.669 108.800 0.077 0.000 2.989 32 G HA2 0.473 4.434 3.960 0.001 0.000 0.221 32 G HA3 0.473 4.434 3.960 0.001 0.000 0.221 32 G C 0.698 175.693 174.900 0.159 0.000 1.050 32 G CA 1.531 46.685 45.100 0.089 0.000 0.913 32 G HN 0.602 nan 8.290 nan 0.000 0.587 33 E N 0.787 121.102 120.200 0.191 0.000 2.460 33 E HA 0.204 4.555 4.350 0.001 0.000 0.200 33 E C 2.003 178.856 176.600 0.421 0.000 1.011 33 E CA 0.594 57.178 56.400 0.308 0.000 0.912 33 E CB -0.328 29.512 29.700 0.234 0.000 0.953 33 E HN 0.416 nan 8.360 nan 0.000 0.494 34 R N 0.243 120.917 120.500 0.290 0.000 2.105 34 R HA -0.192 4.149 4.340 0.001 0.000 0.239 34 R C 2.788 179.257 176.300 0.282 0.000 1.135 34 R CA 2.292 58.565 56.100 0.288 0.000 0.967 34 R CB -0.633 29.752 30.300 0.140 0.000 0.861 34 R HN 0.404 nan 8.270 nan 0.000 0.442 35 R N 0.307 120.905 120.500 0.163 0.000 2.103 35 R HA -0.213 4.128 4.340 0.001 0.000 0.242 35 R C 2.113 178.427 176.300 0.024 0.000 1.142 35 R CA 2.172 58.298 56.100 0.044 0.000 0.960 35 R CB -2.019 28.210 30.300 -0.118 0.000 0.858 35 R HN 0.530 nan 8.270 nan 0.000 0.439 36 Y N -0.526 119.776 120.300 0.003 0.000 2.145 36 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 36 Y C 2.427 178.395 175.900 0.112 0.000 1.145 36 Y CA 1.852 59.907 58.100 -0.076 0.000 1.148 36 Y CB -0.594 37.667 38.460 -0.333 0.000 0.981 36 Y HN 0.379 nan 8.280 nan 0.000 0.507 37 Y N -1.137 119.355 120.300 0.320 0.000 2.181 37 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 37 Y C 2.453 178.477 175.900 0.208 0.000 1.146 37 Y CA 1.300 59.547 58.100 0.245 0.000 1.164 37 Y CB -0.858 37.721 38.460 0.199 0.000 0.982 37 Y HN -0.122 nan 8.280 nan 0.000 0.515 38 V N -0.799 119.312 119.914 0.328 0.000 2.407 38 V HA -0.298 3.823 4.120 0.001 0.000 0.248 38 V C 2.110 178.327 176.094 0.205 0.000 1.055 38 V CA 2.331 64.768 62.300 0.229 0.000 1.049 38 V CB -1.108 30.816 31.823 0.168 0.000 0.662 38 V HN 0.453 nan 8.190 nan 0.000 0.455 39 T N 0.471 115.165 114.554 0.233 0.000 2.777 39 T HA -0.079 4.271 4.350 0.001 0.000 0.266 39 T C 1.908 176.717 174.700 0.182 0.000 1.040 39 T CA 1.369 63.615 62.100 0.244 0.000 1.141 39 T CB -0.271 68.829 68.868 0.386 0.000 0.868 39 T HN 0.300 nan 8.240 nan 0.000 0.444 40 L N 0.735 122.047 121.223 0.148 0.000 2.046 40 L HA -0.084 4.257 4.340 0.001 0.000 0.208 40 L C 2.671 179.629 176.870 0.146 0.000 1.077 40 L CA 0.902 55.712 54.840 -0.051 0.000 0.747 40 L CB -0.716 41.093 42.059 -0.415 0.000 0.896 40 L HN 0.148 nan 8.230 nan 0.000 0.432 41 V N 0.177 120.238 119.914 0.245 0.000 2.343 41 V HA -0.209 3.912 4.120 0.001 0.000 0.247 41 V C 2.589 178.797 176.094 0.190 0.000 1.051 41 V CA 2.023 64.490 62.300 0.279 0.000 1.036 41 V CB -1.128 30.845 31.823 0.250 0.000 0.654 41 V HN 0.574 nan 8.190 nan 0.000 0.451 42 G N -0.361 108.527 108.800 0.147 0.000 2.402 42 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 42 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 42 G C 1.577 176.531 174.900 0.090 0.000 1.162 42 G CA 0.869 46.032 45.100 0.104 0.000 0.777 42 G HN 0.463 nan 8.290 nan 0.000 0.539 43 I N 1.730 122.351 120.570 0.084 0.000 2.099 43 I HA -0.242 3.929 4.170 0.001 0.000 0.239 43 I C 3.208 179.373 176.117 0.080 0.000 1.066 43 I CA 1.860 63.190 61.300 0.051 0.000 1.324 43 I CB -0.250 37.743 38.000 -0.012 0.000 1.037 43 I HN 0.350 nan 8.210 nan 0.000 0.401 44 S N 0.463 116.244 115.700 0.135 0.000 2.428 44 S HA -0.023 4.447 4.470 0.001 0.000 0.230 44 S C 2.097 176.773 174.600 0.126 0.000 1.014 44 S CA 0.718 59.009 58.200 0.151 0.000 0.957 44 S CB -0.923 62.415 63.200 0.231 0.000 0.784 44 S HN 0.487 nan 8.310 nan 0.000 0.499 45 G N 2.191 111.067 108.800 0.127 0.000 2.404 45 G HA2 -0.015 3.946 3.960 0.001 0.000 0.215 45 G HA3 -0.015 3.946 3.960 0.001 0.000 0.215 45 G C 1.407 176.354 174.900 0.079 0.000 1.174 45 G CA 0.872 46.034 45.100 0.103 0.000 0.780 45 G HN 0.546 nan 8.290 nan 0.000 0.537 46 I N 1.376 121.986 120.570 0.066 0.000 2.226 46 I HA -0.159 4.012 4.170 0.001 0.000 0.245 46 I C 3.281 179.418 176.117 0.033 0.000 1.100 46 I CA 0.943 62.266 61.300 0.038 0.000 1.374 46 I CB -0.217 37.799 38.000 0.027 0.000 1.057 46 I HN 0.246 nan 8.210 nan 0.000 0.413 47 A N 0.836 123.697 122.820 0.069 0.000 1.933 47 A HA -0.144 4.177 4.320 0.001 0.000 0.218 47 A C 2.566 180.254 177.584 0.173 0.000 1.175 47 A CA 1.760 53.864 52.037 0.110 0.000 0.628 47 A CB -0.759 18.350 19.000 0.182 0.000 0.814 47 A HN 0.427 nan 8.150 nan 0.000 0.444 48 A N -0.414 122.493 122.820 0.144 0.000 1.883 48 A HA -0.058 4.263 4.320 0.001 0.000 0.217 48 A C 2.249 179.895 177.584 0.103 0.000 1.186 48 A CA 1.953 54.075 52.037 0.141 0.000 0.624 48 A CB -1.095 17.968 19.000 0.105 0.000 0.822 48 A HN 0.410 nan 8.150 nan 0.000 0.444 49 V N -0.085 119.862 119.914 0.055 0.000 2.255 49 V HA -0.293 3.828 4.120 0.001 0.000 0.247 49 V C 3.092 179.157 176.094 -0.048 0.000 1.051 49 V CA 2.145 64.453 62.300 0.013 0.000 1.018 49 V CB -1.379 30.447 31.823 0.005 0.000 0.641 49 V HN 0.647 nan 8.190 nan 0.000 0.445 50 A N -1.320 121.443 122.820 -0.094 0.000 1.917 50 A HA -0.279 4.042 4.320 0.001 0.000 0.219 50 A C 2.091 179.471 177.584 -0.340 0.000 1.182 50 A CA 2.215 54.110 52.037 -0.236 0.000 0.633 50 A CB -0.855 17.955 19.000 -0.316 0.000 0.819 50 A HN 0.615 nan 8.150 nan 0.000 0.448 51 Y N -0.665 119.510 120.300 -0.207 0.000 2.242 51 Y HA -0.138 4.412 4.550 0.001 0.000 0.291 51 Y C 2.591 178.290 175.900 -0.335 0.000 1.137 51 Y CA 1.290 59.228 58.100 -0.270 0.000 1.181 51 Y CB -0.103 38.285 38.460 -0.119 0.000 0.989 51 Y HN 0.123 nan 8.280 nan 0.000 0.527 52 V N -1.178 118.677 119.914 -0.098 0.000 2.343 52 V HA -0.279 3.841 4.120 0.001 0.000 0.247 52 V C 2.154 178.075 176.094 -0.289 0.000 1.051 52 V CA 1.560 63.717 62.300 -0.237 0.000 1.036 52 V CB -0.748 31.062 31.823 -0.022 0.000 0.654 52 V HN 0.217 nan 8.190 nan 0.000 0.451 53 V N -0.430 119.367 119.914 -0.196 0.000 2.332 53 V HA -0.349 3.772 4.120 0.001 0.000 0.248 53 V C 2.352 178.330 176.094 -0.193 0.000 1.055 53 V CA 2.501 64.702 62.300 -0.164 0.000 1.038 53 V CB -0.555 31.186 31.823 -0.136 0.000 0.651 53 V HN 0.471 nan 8.190 nan 0.000 0.450 54 M N -0.520 118.875 119.600 -0.341 0.000 2.200 54 M HA -0.070 4.411 4.480 0.001 0.000 0.265 54 M C 2.353 178.548 176.300 -0.174 0.000 1.066 54 M CA 1.762 56.823 55.300 -0.398 0.000 1.127 54 M CB -0.523 31.275 32.600 -1.336 0.000 1.379 54 M HN 0.393 nan 8.290 nan 0.000 0.420 55 A N 0.488 123.088 122.820 -0.367 0.000 1.972 55 A HA -0.085 4.236 4.320 0.001 0.000 0.219 55 A C 1.941 179.328 177.584 -0.328 0.000 1.169 55 A CA 1.207 52.960 52.037 -0.473 0.000 0.635 55 A CB -0.809 17.250 19.000 -1.568 0.000 0.810 55 A HN 0.481 nan 8.150 nan 0.000 0.446 56 L N -1.033 120.031 121.223 -0.264 0.000 2.599 56 L HA 0.162 4.503 4.340 0.001 0.000 0.230 56 L C 1.576 178.369 176.870 -0.128 0.000 1.141 56 L CA 0.486 55.272 54.840 -0.089 0.000 0.877 56 L CB -0.334 41.697 42.059 -0.046 0.000 1.009 56 L HN 0.593 nan 8.230 nan 0.000 0.447 57 G N 0.125 108.822 108.800 -0.172 0.000 2.136 57 G HA2 -0.233 3.728 3.960 0.001 0.000 0.242 57 G HA3 -0.233 3.728 3.960 0.001 0.000 0.242 57 G C 0.083 174.680 174.900 -0.505 0.000 0.989 57 G CA 0.063 44.805 45.100 -0.595 0.000 0.682 57 G HN 0.127 nan 8.290 nan 0.000 0.522 58 V N -0.367 119.471 119.914 -0.128 0.000 2.539 58 V HA 0.766 4.886 4.120 0.001 0.000 0.292 58 V C 1.620 177.822 176.094 0.180 0.000 1.045 58 V CA 0.675 62.964 62.300 -0.017 0.000 0.945 58 V CB 1.249 33.054 31.823 -0.030 0.000 0.993 58 V HN 1.874 nan 8.190 nan 0.000 0.464 59 G N 2.774 111.678 108.800 0.174 0.000 2.141 59 G HA2 -0.216 3.745 3.960 0.001 0.000 0.242 59 G HA3 -0.216 3.745 3.960 0.001 0.000 0.242 59 G C -0.386 174.710 174.900 0.326 0.000 0.982 59 G CA -0.288 44.931 45.100 0.198 0.000 0.662 59 G HN 0.642 nan 8.290 nan 0.000 0.527 60 W N 1.049 122.364 121.300 0.025 0.000 2.290 60 W HA 0.572 5.232 4.660 0.001 0.000 0.408 60 W C 0.406 176.883 176.519 -0.070 0.000 0.966 60 W CA -1.162 56.182 57.345 -0.001 0.000 1.579 60 W CB 0.192 29.702 29.460 0.083 0.000 1.662 60 W HN 0.115 nan 8.180 nan 0.000 0.341 61 V N 5.941 125.888 119.914 0.056 0.000 2.432 61 V HA 0.214 4.335 4.120 0.001 0.000 0.271 61 V C -1.873 174.192 176.094 -0.047 0.000 1.046 61 V CA -2.137 60.171 62.300 0.014 0.000 0.945 61 V CB 0.880 32.712 31.823 0.015 0.000 0.992 61 V HN 0.139 nan 8.190 nan 0.000 0.471 62 P HA 0.290 nan 4.420 nan 0.000 0.276 62 P C -0.867 176.399 177.300 -0.056 0.000 1.253 62 P CA 0.002 63.078 63.100 -0.039 0.000 0.766 62 P CB 0.842 32.536 31.700 -0.010 0.000 0.845 63 V N 3.485 123.351 119.914 -0.079 0.000 2.482 63 V HA 0.594 4.715 4.120 0.001 0.000 0.295 63 V C 0.661 176.709 176.094 -0.077 0.000 1.026 63 V CA 0.042 62.294 62.300 -0.080 0.000 0.856 63 V CB 0.697 32.460 31.823 -0.100 0.000 1.001 63 V HN 0.883 nan 8.190 nan 0.000 0.424 64 A N 4.828 127.612 122.820 -0.059 0.000 5.391 64 A HA -0.262 4.058 4.320 0.001 0.000 0.315 64 A C 0.817 178.372 177.584 -0.049 0.000 1.874 64 A CA 1.697 53.704 52.037 -0.051 0.000 0.714 64 A CB -1.111 17.854 19.000 -0.058 0.000 1.335 64 A HN 0.837 nan 8.150 nan 0.000 0.382 65 E N 1.378 121.546 120.200 -0.052 0.000 2.411 65 E HA 0.269 4.619 4.350 0.001 0.000 0.204 65 E C 0.424 176.986 176.600 -0.062 0.000 1.059 65 E CA 0.393 56.765 56.400 -0.046 0.000 1.112 65 E CB -0.006 29.673 29.700 -0.035 0.000 1.168 65 E HN 0.598 nan 8.360 nan 0.000 0.445 66 R N -1.456 118.993 120.500 -0.085 0.000 2.810 66 R HA 0.548 4.889 4.340 0.001 0.000 0.266 66 R C -0.842 175.367 176.300 -0.151 0.000 1.061 66 R CA -0.813 55.216 56.100 -0.119 0.000 0.943 66 R CB 1.079 31.288 30.300 -0.151 0.000 1.237 66 R HN -0.226 nan 8.270 nan 0.000 0.459 67 T N 0.940 115.351 114.554 -0.239 0.000 2.807 67 T HA 0.430 4.781 4.350 0.001 0.000 0.279 67 T C -0.812 173.532 174.700 -0.593 0.000 0.993 67 T CA -0.614 61.262 62.100 -0.374 0.000 0.970 67 T CB 1.736 70.338 68.868 -0.444 0.000 0.950 67 T HN 0.301 nan 8.240 nan 0.000 0.441 68 V N 3.970 123.597 119.914 -0.478 0.000 2.417 68 V HA 0.416 4.537 4.120 0.001 0.000 0.291 68 V C -0.774 175.064 176.094 -0.427 0.000 1.024 68 V CA -0.831 61.248 62.300 -0.368 0.000 0.861 68 V CB 0.875 32.638 31.823 -0.100 0.000 0.985 68 V HN 0.814 nan 8.190 nan 0.000 0.436 69 F N 3.830 123.745 119.950 -0.058 0.000 2.499 69 F HA 0.428 4.956 4.527 0.001 0.000 0.353 69 F C 1.473 177.181 175.800 -0.153 0.000 1.196 69 F CA -0.303 57.572 58.000 -0.208 0.000 1.244 69 F CB 0.367 39.137 39.000 -0.384 0.000 1.577 69 F HN 0.623 nan 8.300 nan 0.000 0.614 70 A N 3.627 126.496 122.820 0.081 0.000 1.948 70 A HA -0.162 4.159 4.320 0.001 0.000 0.220 70 A C -0.265 177.208 177.584 -0.184 0.000 1.177 70 A CA 1.623 53.696 52.037 0.059 0.000 0.636 70 A CB -1.495 17.610 19.000 0.176 0.000 0.815 70 A HN 0.456 nan 8.150 nan 0.000 0.449 71 P HA -0.186 nan 4.420 nan 0.000 0.216 71 P C 1.708 178.706 177.300 -0.503 0.000 1.150 71 P CA 1.439 64.355 63.100 -0.307 0.000 0.837 71 P CB -0.164 31.355 31.700 -0.302 0.000 0.786 72 R N -0.677 119.416 120.500 -0.678 0.000 2.083 72 R HA -0.209 4.132 4.340 0.001 0.000 0.237 72 R C 1.951 177.487 176.300 -1.274 0.000 1.137 72 R CA 1.822 57.289 56.100 -1.054 0.000 0.951 72 R CB -1.084 28.478 30.300 -1.229 0.000 0.851 72 R HN 0.175 nan 8.270 nan 0.000 0.434 73 Y N 0.517 120.245 120.300 -0.954 0.000 2.242 73 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 73 Y C 2.371 177.891 175.900 -0.632 0.000 1.137 73 Y CA 0.611 58.150 58.100 -0.936 0.000 1.181 73 Y CB -0.023 37.528 38.460 -1.516 0.000 0.989 73 Y HN 0.065 nan 8.280 nan 0.000 0.527 74 I N 0.222 120.526 120.570 -0.444 0.000 2.226 74 I HA -0.275 3.895 4.170 0.001 0.000 0.245 74 I C 2.223 178.251 176.117 -0.148 0.000 1.100 74 I CA 1.598 62.769 61.300 -0.215 0.000 1.374 74 I CB -1.247 36.659 38.000 -0.156 0.000 1.057 74 I HN 0.297 nan 8.210 nan 0.000 0.413 75 D N 0.480 120.748 120.400 -0.221 0.000 2.087 75 D HA -0.258 4.383 4.640 0.001 0.000 0.192 75 D C 2.130 178.446 176.300 0.027 0.000 0.993 75 D CA 1.628 55.553 54.000 -0.124 0.000 0.828 75 D CB -0.261 40.408 40.800 -0.219 0.000 0.968 75 D HN 0.219 nan 8.370 nan 0.000 0.448 76 W N 0.975 122.133 121.300 -0.237 0.000 2.317 76 W HA -0.090 4.571 4.660 0.001 0.000 0.318 76 W C 2.670 179.091 176.519 -0.163 0.000 1.227 76 W CA 0.467 57.667 57.345 -0.240 0.000 1.269 76 W CB -1.278 28.011 29.460 -0.285 0.000 1.155 76 W HN 0.109 nan 8.180 nan 0.000 0.484 77 I N -0.350 120.297 120.570 0.128 0.000 2.335 77 I HA -0.323 3.848 4.170 0.001 0.000 0.251 77 I C 2.176 178.322 176.117 0.049 0.000 1.129 77 I CA 1.268 62.618 61.300 0.083 0.000 1.402 77 I CB -0.612 37.437 38.000 0.081 0.000 1.069 77 I HN -0.063 nan 8.210 nan 0.000 0.424 78 L N -0.505 120.737 121.223 0.032 0.000 2.253 78 L HA -0.046 4.295 4.340 0.001 0.000 0.205 78 L C 2.691 179.573 176.870 0.020 0.000 1.078 78 L CA 1.303 56.154 54.840 0.019 0.000 0.805 78 L CB -0.607 41.456 42.059 0.007 0.000 0.963 78 L HN 0.343 nan 8.230 nan 0.000 0.459 79 T N -4.189 110.378 114.554 0.020 0.000 2.976 79 T HA -0.114 4.236 4.350 0.001 0.000 0.257 79 T C 1.933 176.631 174.700 -0.003 0.000 1.051 79 T CA 1.132 63.238 62.100 0.010 0.000 1.141 79 T CB -0.688 68.184 68.868 0.007 0.000 0.881 79 T HN 0.342 nan 8.240 nan 0.000 0.461 80 T N 0.851 115.380 114.554 -0.042 0.000 2.803 80 T HA 0.001 4.352 4.350 0.001 0.000 0.269 80 T C -0.164 174.634 174.700 0.163 0.000 1.052 80 T CA 0.986 63.081 62.100 -0.007 0.000 1.136 80 T CB -1.624 67.096 68.868 -0.247 0.000 0.864 80 T HN 0.378 nan 8.240 nan 0.000 0.467 81 P HA 0.101 nan 4.420 nan 0.000 0.221 81 P C 1.723 179.119 177.300 0.161 0.000 1.150 81 P CA 0.622 63.802 63.100 0.134 0.000 0.800 81 P CB -0.206 31.540 31.700 0.076 0.000 0.787 82 L N -0.961 120.336 121.223 0.123 0.000 2.109 82 L HA -0.084 4.257 4.340 0.001 0.000 0.207 82 L C 2.737 179.740 176.870 0.221 0.000 1.086 82 L CA 1.085 56.027 54.840 0.170 0.000 0.760 82 L CB -0.694 41.427 42.059 0.102 0.000 0.910 82 L HN -0.135 nan 8.230 nan 0.000 0.437 83 I N -0.906 119.730 120.570 0.110 0.000 2.252 83 I HA -0.242 3.929 4.170 0.001 0.000 0.245 83 I C 2.425 178.631 176.117 0.148 0.000 1.102 83 I CA 0.925 62.214 61.300 -0.018 0.000 1.385 83 I CB -0.166 37.782 38.000 -0.086 0.000 1.064 83 I HN -0.009 nan 8.210 nan 0.000 0.414 84 V N 0.225 120.260 119.914 0.201 0.000 2.343 84 V HA -0.322 3.798 4.120 0.001 0.000 0.247 84 V C 2.299 178.597 176.094 0.340 0.000 1.051 84 V CA 1.930 64.353 62.300 0.204 0.000 1.036 84 V CB -0.819 31.119 31.823 0.192 0.000 0.654 84 V HN 0.432 nan 8.190 nan 0.000 0.451 85 Y N 0.202 120.654 120.300 0.253 0.000 2.165 85 Y HA -0.290 4.260 4.550 0.001 0.000 0.286 85 Y C 2.212 178.309 175.900 0.327 0.000 1.155 85 Y CA 1.610 59.891 58.100 0.302 0.000 1.164 85 Y CB -0.586 37.922 38.460 0.081 0.000 0.978 85 Y HN 0.265 nan 8.280 nan 0.000 0.513 86 F N 0.061 120.059 119.950 0.081 0.000 2.095 86 F HA -0.266 4.262 4.527 0.001 0.000 0.298 86 F C 2.041 177.931 175.800 0.150 0.000 1.104 86 F CA 1.957 59.981 58.000 0.041 0.000 1.232 86 F CB -0.429 38.715 39.000 0.239 0.000 0.987 86 F HN 0.043 nan 8.300 nan 0.000 0.475 87 L N -0.498 121.026 121.223 0.503 0.000 2.093 87 L HA -0.136 4.205 4.340 0.001 0.000 0.208 87 L C 2.743 179.756 176.870 0.237 0.000 1.085 87 L CA 1.257 56.360 54.840 0.438 0.000 0.755 87 L CB -1.410 40.870 42.059 0.368 0.000 0.904 87 L HN 0.315 nan 8.230 nan 0.000 0.435 88 G N -0.322 108.547 108.800 0.115 0.000 2.421 88 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 88 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 88 G C 1.548 176.356 174.900 -0.153 0.000 1.143 88 G CA 0.227 45.195 45.100 -0.221 0.000 0.784 88 G HN 0.122 nan 8.290 nan 0.000 0.541 89 L N -0.071 121.170 121.223 0.030 0.000 2.027 89 L HA 0.119 4.460 4.340 0.001 0.000 0.206 89 L C 2.602 179.451 176.870 -0.034 0.000 1.074 89 L CA 1.112 55.896 54.840 -0.093 0.000 0.745 89 L CB -0.591 41.077 42.059 -0.652 0.000 0.898 89 L HN 0.166 nan 8.230 nan 0.000 0.433 90 L N -0.605 120.634 121.223 0.027 0.000 2.083 90 L HA -0.084 4.256 4.340 0.001 0.000 0.209 90 L C 2.372 179.203 176.870 -0.066 0.000 1.083 90 L CA 1.962 56.847 54.840 0.075 0.000 0.752 90 L CB -0.939 41.225 42.059 0.175 0.000 0.899 90 L HN 0.279 nan 8.230 nan 0.000 0.433 91 A N -1.241 121.458 122.820 -0.203 0.000 2.167 91 A HA 0.341 4.661 4.320 0.001 0.000 0.214 91 A C 1.520 178.933 177.584 -0.285 0.000 1.151 91 A CA 0.671 52.441 52.037 -0.445 0.000 0.735 91 A CB -0.825 17.757 19.000 -0.698 0.000 0.802 91 A HN 0.707 nan 8.150 nan 0.000 0.467 92 G N -0.533 108.155 108.800 -0.186 0.000 2.291 92 G HA2 -0.178 3.782 3.960 0.001 0.000 0.271 92 G HA3 -0.178 3.782 3.960 0.001 0.000 0.271 92 G C -0.128 174.677 174.900 -0.158 0.000 1.099 92 G CA 0.232 45.258 45.100 -0.124 0.000 0.919 92 G HN 0.428 nan 8.290 nan 0.000 0.496 93 L N 0.174 121.229 121.223 -0.281 0.000 2.421 93 L HA 0.551 4.892 4.340 0.001 0.000 0.263 93 L C 0.798 177.612 176.870 -0.094 0.000 1.122 93 L CA -0.684 53.933 54.840 -0.372 0.000 0.804 93 L CB 0.688 42.207 42.059 -0.901 0.000 1.150 93 L HN 0.504 nan 8.230 nan 0.000 0.457 94 D N -0.647 119.740 120.400 -0.021 0.000 2.437 94 D HA 0.234 4.874 4.640 0.001 0.000 0.259 94 D C 0.762 177.209 176.300 0.246 0.000 1.118 94 D CA -0.710 53.367 54.000 0.127 0.000 1.017 94 D CB 1.001 41.834 40.800 0.056 0.000 1.120 94 D HN 0.320 nan 8.370 nan 0.000 0.541 95 S N -0.273 115.566 115.700 0.232 0.000 2.378 95 S HA -0.272 4.199 4.470 0.001 0.000 0.229 95 S C 1.922 176.626 174.600 0.172 0.000 1.052 95 S CA 1.735 60.064 58.200 0.215 0.000 1.084 95 S CB -0.453 62.809 63.200 0.102 0.000 0.950 95 S HN 0.572 nan 8.310 nan 0.000 0.440 96 R N 1.472 122.029 120.500 0.096 0.000 2.091 96 R HA -0.093 4.248 4.340 0.001 0.000 0.238 96 R C 2.229 178.552 176.300 0.038 0.000 1.136 96 R CA 1.861 57.996 56.100 0.058 0.000 0.959 96 R CB -1.601 28.722 30.300 0.039 0.000 0.856 96 R HN 0.611 nan 8.270 nan 0.000 0.437 97 E N 1.479 121.689 120.200 0.016 0.000 2.051 97 E HA -0.105 4.246 4.350 0.001 0.000 0.192 97 E C 2.042 178.588 176.600 -0.090 0.000 0.991 97 E CA 1.357 57.715 56.400 -0.070 0.000 0.799 97 E CB -0.915 28.690 29.700 -0.159 0.000 0.748 97 E HN 0.453 nan 8.360 nan 0.000 0.449 98 F N 1.070 121.013 119.950 -0.013 0.000 2.095 98 F HA -0.005 4.523 4.527 0.001 0.000 0.298 98 F C 2.865 178.652 175.800 -0.021 0.000 1.104 98 F CA 1.369 59.373 58.000 0.006 0.000 1.232 98 F CB -0.484 38.549 39.000 0.054 0.000 0.987 98 F HN 0.364 nan 8.300 nan 0.000 0.475 99 G N 0.425 109.330 108.800 0.175 0.000 2.476 99 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 99 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 99 G C 1.679 176.579 174.900 -0.000 0.000 1.164 99 G CA 1.362 46.506 45.100 0.073 0.000 0.768 99 G HN 0.355 nan 8.290 nan 0.000 0.560 100 I N 0.970 121.497 120.570 -0.072 0.000 2.142 100 I HA -0.202 3.969 4.170 0.001 0.000 0.240 100 I C 3.000 178.974 176.117 -0.238 0.000 1.078 100 I CA 1.519 62.704 61.300 -0.192 0.000 1.343 100 I CB -0.426 37.358 38.000 -0.360 0.000 1.046 100 I HN 0.205 nan 8.210 nan 0.000 0.405 101 V N -0.913 118.848 119.914 -0.255 0.000 2.515 101 V HA -0.194 3.927 4.120 0.001 0.000 0.250 101 V C 2.206 178.291 176.094 -0.015 0.000 1.058 101 V CA 1.459 63.657 62.300 -0.170 0.000 1.064 101 V CB -0.839 30.910 31.823 -0.125 0.000 0.675 101 V HN 0.338 nan 8.190 nan 0.000 0.461 102 I N 2.192 122.787 120.570 0.041 0.000 2.315 102 I HA -0.187 3.983 4.170 0.001 0.000 0.248 102 I C 2.932 179.077 176.117 0.047 0.000 1.117 102 I CA 2.026 63.374 61.300 0.079 0.000 1.404 102 I CB -0.647 37.414 38.000 0.101 0.000 1.071 102 I HN 0.583 nan 8.210 nan 0.000 0.419 103 T N -0.420 114.144 114.554 0.016 0.000 2.812 103 T HA -0.083 4.268 4.350 0.001 0.000 0.264 103 T C 1.931 176.642 174.700 0.018 0.000 1.042 103 T CA 0.766 62.873 62.100 0.013 0.000 1.140 103 T CB -0.640 68.227 68.868 -0.002 0.000 0.870 103 T HN 0.233 nan 8.240 nan 0.000 0.445 104 L N 1.455 122.680 121.223 0.003 0.000 2.042 104 L HA -0.095 4.246 4.340 0.001 0.000 0.210 104 L C 2.924 179.837 176.870 0.071 0.000 1.076 104 L CA 1.967 56.823 54.840 0.027 0.000 0.749 104 L CB -0.830 41.236 42.059 0.011 0.000 0.893 104 L HN 0.398 nan 8.230 nan 0.000 0.432 105 N N -0.586 118.169 118.700 0.092 0.000 2.069 105 N HA -0.195 4.546 4.740 0.001 0.000 0.191 105 N C 1.651 177.221 175.510 0.099 0.000 1.031 105 N CA 2.138 55.275 53.050 0.145 0.000 0.852 105 N CB -0.025 38.566 38.487 0.173 0.000 1.018 105 N HN 0.125 nan 8.380 nan 0.000 0.423 106 T N -0.481 114.117 114.554 0.074 0.000 2.788 106 T HA -0.092 4.258 4.350 0.001 0.000 0.268 106 T C 1.904 176.637 174.700 0.054 0.000 1.044 106 T CA 1.193 63.330 62.100 0.061 0.000 1.139 106 T CB -0.368 68.529 68.868 0.048 0.000 0.867 106 T HN 0.048 nan 8.240 nan 0.000 0.454 107 V N 1.156 121.096 119.914 0.044 0.000 2.407 107 V HA -0.149 3.972 4.120 0.001 0.000 0.248 107 V C 2.626 178.733 176.094 0.020 0.000 1.055 107 V CA 1.216 63.534 62.300 0.029 0.000 1.049 107 V CB -0.666 31.170 31.823 0.022 0.000 0.662 107 V HN 0.323 nan 8.190 nan 0.000 0.455 108 V N -0.421 119.513 119.914 0.032 0.000 2.255 108 V HA -0.307 3.814 4.120 0.001 0.000 0.247 108 V C 2.508 178.598 176.094 -0.006 0.000 1.051 108 V CA 2.150 64.447 62.300 -0.004 0.000 1.018 108 V CB -0.623 31.223 31.823 0.038 0.000 0.641 108 V HN 0.411 nan 8.190 nan 0.000 0.445 109 M N -0.807 118.819 119.600 0.043 0.000 2.175 109 M HA -0.081 4.400 4.480 0.001 0.000 0.264 109 M C 2.189 178.596 176.300 0.178 0.000 1.063 109 M CA 1.683 57.060 55.300 0.129 0.000 1.119 109 M CB -1.310 31.368 32.600 0.130 0.000 1.377 109 M HN 0.261 nan 8.290 nan 0.000 0.415 110 L N -0.178 121.120 121.223 0.125 0.000 2.017 110 L HA -0.159 4.182 4.340 0.001 0.000 0.208 110 L C 2.766 179.686 176.870 0.084 0.000 1.073 110 L CA 1.220 56.137 54.840 0.128 0.000 0.745 110 L CB -0.963 41.141 42.059 0.075 0.000 0.894 110 L HN 0.274 nan 8.230 nan 0.000 0.432 111 A N 0.336 123.173 122.820 0.029 0.000 1.902 111 A HA -0.146 4.175 4.320 0.001 0.000 0.217 111 A C 2.391 179.963 177.584 -0.021 0.000 1.181 111 A CA 1.823 53.849 52.037 -0.019 0.000 0.623 111 A CB -1.281 17.680 19.000 -0.067 0.000 0.818 111 A HN 0.456 nan 8.150 nan 0.000 0.443 112 G N -1.325 107.469 108.800 -0.010 0.000 2.418 112 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 112 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 112 G C 1.445 176.410 174.900 0.109 0.000 1.158 112 G CA 1.150 46.258 45.100 0.013 0.000 0.771 112 G HN 0.408 nan 8.290 nan 0.000 0.545 113 F N 2.650 122.500 119.950 -0.167 0.000 2.113 113 F HA 0.100 4.628 4.527 0.001 0.000 0.297 113 F C 2.760 178.377 175.800 -0.306 0.000 1.103 113 F CA 0.790 58.479 58.000 -0.518 0.000 1.248 113 F CB -0.862 37.992 39.000 -0.243 0.000 0.999 113 F HN 0.248 nan 8.300 nan 0.000 0.475 114 A N 0.257 123.016 122.820 -0.102 0.000 1.883 114 A HA -0.091 4.230 4.320 0.001 0.000 0.217 114 A C 2.563 180.095 177.584 -0.087 0.000 1.186 114 A CA 1.885 53.810 52.037 -0.187 0.000 0.624 114 A CB -1.737 17.195 19.000 -0.113 0.000 0.822 114 A HN 0.487 nan 8.150 nan 0.000 0.444 115 G N -0.654 108.160 108.800 0.023 0.000 2.418 115 G HA2 0.006 3.966 3.960 0.001 0.000 0.217 115 G HA3 0.006 3.966 3.960 0.001 0.000 0.217 115 G C 1.712 176.716 174.900 0.174 0.000 1.158 115 G CA 1.418 46.596 45.100 0.129 0.000 0.771 115 G HN 0.838 nan 8.290 nan 0.000 0.545 116 A N 0.291 123.231 122.820 0.201 0.000 1.969 116 A HA 0.098 4.419 4.320 0.001 0.000 0.218 116 A C 2.277 179.816 177.584 -0.075 0.000 1.169 116 A CA 1.609 53.684 52.037 0.063 0.000 0.635 116 A CB -0.229 18.762 19.000 -0.016 0.000 0.810 116 A HN 0.313 nan 8.150 nan 0.000 0.445 117 M N -0.367 119.158 119.600 -0.125 0.000 2.558 117 M HA 0.133 4.614 4.480 0.001 0.000 0.255 117 M C 0.195 176.419 176.300 -0.127 0.000 1.113 117 M CA 0.480 55.682 55.300 -0.164 0.000 1.097 117 M CB -0.400 32.017 32.600 -0.306 0.000 1.426 117 M HN 0.051 nan 8.290 nan 0.000 0.488 118 V N 3.813 123.671 119.914 -0.094 0.000 2.385 118 V HA 0.108 4.229 4.120 0.001 0.000 0.269 118 V C -1.142 174.910 176.094 -0.069 0.000 1.043 118 V CA -0.885 61.372 62.300 -0.071 0.000 0.906 118 V CB 1.126 32.922 31.823 -0.046 0.000 0.995 118 V HN 0.128 nan 8.190 nan 0.000 0.467 119 P HA -0.034 nan 4.420 nan 0.000 0.216 119 P C 0.872 178.147 177.300 -0.041 0.000 1.153 119 P CA 0.824 63.888 63.100 -0.059 0.000 0.844 119 P CB 0.318 31.988 31.700 -0.049 0.000 0.787 120 G N 0.346 109.134 108.800 -0.020 0.000 2.667 120 G HA2 0.137 4.098 3.960 0.001 0.000 0.250 120 G HA3 0.137 4.098 3.960 0.001 0.000 0.250 120 G C 1.078 176.001 174.900 0.038 0.000 1.212 120 G CA -0.479 44.627 45.100 0.008 0.000 0.874 120 G HN -0.039 nan 8.290 nan 0.000 0.561 121 I N 0.167 120.790 120.570 0.088 0.000 2.700 121 I HA -0.107 4.064 4.170 0.001 0.000 0.261 121 I C 2.212 178.468 176.117 0.232 0.000 1.219 121 I CA 0.978 62.397 61.300 0.199 0.000 1.463 121 I CB -1.038 37.061 38.000 0.165 0.000 1.092 121 I HN 0.537 nan 8.210 nan 0.000 0.452 122 E N 0.945 121.221 120.200 0.126 0.000 2.409 122 E HA -0.175 4.176 4.350 0.001 0.000 0.198 122 E C 1.980 178.650 176.600 0.117 0.000 1.024 122 E CA 0.344 56.814 56.400 0.117 0.000 0.861 122 E CB -0.534 29.204 29.700 0.065 0.000 0.788 122 E HN 0.576 nan 8.360 nan 0.000 0.521 123 R N 0.162 120.705 120.500 0.071 0.000 2.200 123 R HA -0.163 4.178 4.340 0.001 0.000 0.234 123 R C 1.167 177.518 176.300 0.085 0.000 1.127 123 R CA 1.234 57.354 56.100 0.033 0.000 0.989 123 R CB -0.729 29.543 30.300 -0.046 0.000 0.869 123 R HN 0.255 nan 8.270 nan 0.000 0.459 124 Y N 1.149 121.554 120.300 0.175 0.000 2.421 124 Y HA -0.007 4.545 4.550 0.002 0.000 0.292 124 Y C 2.755 178.773 175.900 0.196 0.000 1.136 124 Y CA 0.931 59.158 58.100 0.212 0.000 1.255 124 Y CB -0.045 38.497 38.460 0.135 0.000 0.991 124 Y HN 0.265 nan 8.280 nan 0.000 0.552 125 A N -0.200 122.774 122.820 0.256 0.000 1.969 125 A HA -0.104 4.217 4.320 0.001 0.000 0.218 125 A C 2.116 179.765 177.584 0.109 0.000 1.169 125 A CA 1.173 53.305 52.037 0.159 0.000 0.635 125 A CB -0.783 18.282 19.000 0.107 0.000 0.810 125 A HN 0.480 nan 8.150 nan 0.000 0.445 126 L N -2.142 119.140 121.223 0.099 0.000 2.072 126 L HA -0.077 4.264 4.340 0.001 0.000 0.205 126 L C 2.419 179.285 176.870 -0.006 0.000 1.079 126 L CA 1.259 56.121 54.840 0.036 0.000 0.752 126 L CB -0.484 41.592 42.059 0.028 0.000 0.906 126 L HN 0.515 nan 8.230 nan 0.000 0.436 127 F N 1.045 120.921 119.950 -0.124 0.000 2.095 127 F HA -0.171 4.358 4.527 0.003 0.000 0.298 127 F C 2.216 177.919 175.800 -0.161 0.000 1.104 127 F CA 1.710 59.532 58.000 -0.297 0.000 1.232 127 F CB -0.668 38.133 39.000 -0.331 0.000 0.987 127 F HN -0.009 nan 8.300 nan 0.000 0.475 128 G N 0.256 109.061 108.800 0.008 0.000 2.442 128 G HA2 -0.342 3.619 3.960 0.001 0.000 0.219 128 G HA3 -0.342 3.619 3.960 0.001 0.000 0.219 128 G C 1.585 176.404 174.900 -0.135 0.000 1.141 128 G CA 1.023 46.087 45.100 -0.059 0.000 0.763 128 G HN 0.450 nan 8.290 nan 0.000 0.554 129 M N 1.583 121.128 119.600 -0.092 0.000 2.108 129 M HA 0.095 4.576 4.480 0.001 0.000 0.261 129 M C 2.461 178.692 176.300 -0.116 0.000 1.066 129 M CA 2.092 57.348 55.300 -0.073 0.000 1.107 129 M CB -0.722 31.852 32.600 -0.042 0.000 1.356 129 M HN 0.110 nan 8.290 nan 0.000 0.406 130 G N -0.874 107.798 108.800 -0.212 0.000 2.418 130 G HA2 -0.097 3.864 3.960 0.001 0.000 0.217 130 G HA3 -0.097 3.864 3.960 0.001 0.000 0.217 130 G C 1.565 176.328 174.900 -0.230 0.000 1.158 130 G CA 0.946 45.907 45.100 -0.232 0.000 0.771 130 G HN 0.682 nan 8.290 nan 0.000 0.545 131 A N 0.173 122.754 122.820 -0.399 0.000 1.908 131 A HA 0.034 4.355 4.320 0.001 0.000 0.218 131 A C 2.615 180.190 177.584 -0.016 0.000 1.181 131 A CA 1.915 53.795 52.037 -0.262 0.000 0.627 131 A CB -0.708 18.062 19.000 -0.384 0.000 0.818 131 A HN 0.259 nan 8.150 nan 0.000 0.445 132 V N -0.235 119.654 119.914 -0.041 0.000 2.295 132 V HA -0.243 3.878 4.120 0.001 0.000 0.246 132 V C 3.062 179.179 176.094 0.039 0.000 1.049 132 V CA 1.974 64.279 62.300 0.008 0.000 1.024 132 V CB -1.183 30.637 31.823 -0.006 0.000 0.648 132 V HN 0.624 nan 8.190 nan 0.000 0.447 133 A N -0.645 122.198 122.820 0.038 0.000 1.933 133 A HA -0.239 4.082 4.320 0.001 0.000 0.218 133 A C 2.098 179.757 177.584 0.124 0.000 1.175 133 A CA 1.925 54.001 52.037 0.066 0.000 0.628 133 A CB -0.700 18.330 19.000 0.050 0.000 0.814 133 A HN 0.531 nan 8.150 nan 0.000 0.444 134 F N 0.679 120.621 119.950 -0.013 0.000 2.134 134 F HA -0.125 4.403 4.527 0.001 0.000 0.299 134 F C 1.844 177.681 175.800 0.062 0.000 1.097 134 F CA 1.529 59.545 58.000 0.026 0.000 1.264 134 F CB -0.356 38.637 39.000 -0.011 0.000 1.001 134 F HN 0.145 nan 8.300 nan 0.000 0.479 135 L N -0.290 120.910 121.223 -0.038 0.000 2.083 135 L HA -0.138 4.203 4.340 0.001 0.000 0.209 135 L C 2.783 179.627 176.870 -0.043 0.000 1.083 135 L CA 1.280 56.057 54.840 -0.104 0.000 0.752 135 L CB -1.560 40.504 42.059 0.008 0.000 0.899 135 L HN 0.327 nan 8.230 nan 0.000 0.433 136 G N 0.163 108.984 108.800 0.036 0.000 2.418 136 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 136 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 136 G C 1.572 176.612 174.900 0.233 0.000 1.158 136 G CA 0.684 45.877 45.100 0.155 0.000 0.771 136 G HN 0.220 nan 8.290 nan 0.000 0.545 137 L N 0.879 122.144 121.223 0.070 0.000 2.046 137 L HA -0.001 4.340 4.340 0.001 0.000 0.208 137 L C 2.883 179.715 176.870 -0.064 0.000 1.077 137 L CA 1.445 56.302 54.840 0.030 0.000 0.747 137 L CB -0.544 41.520 42.059 0.008 0.000 0.896 137 L HN 0.075 nan 8.230 nan 0.000 0.432 138 V N -0.831 118.924 119.914 -0.264 0.000 2.407 138 V HA -0.326 3.795 4.120 0.001 0.000 0.248 138 V C 2.311 178.341 176.094 -0.107 0.000 1.055 138 V CA 1.990 64.126 62.300 -0.274 0.000 1.049 138 V CB -1.038 30.545 31.823 -0.401 0.000 0.662 138 V HN 0.670 nan 8.190 nan 0.000 0.455 139 Y N 0.123 120.353 120.300 -0.117 0.000 2.128 139 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 139 Y C 2.338 178.143 175.900 -0.158 0.000 1.154 139 Y CA 1.741 59.763 58.100 -0.130 0.000 1.149 139 Y CB -0.600 37.772 38.460 -0.147 0.000 0.976 139 Y HN 0.307 nan 8.280 nan 0.000 0.505 140 Y N -0.157 119.987 120.300 -0.259 0.000 2.242 140 Y HA -0.214 4.337 4.550 0.001 0.000 0.291 140 Y C 2.415 178.162 175.900 -0.255 0.000 1.137 140 Y CA 1.723 59.637 58.100 -0.310 0.000 1.181 140 Y CB -0.425 37.976 38.460 -0.099 0.000 0.989 140 Y HN 0.134 nan 8.280 nan 0.000 0.527 141 L N -1.510 119.687 121.223 -0.044 0.000 2.027 141 L HA -0.191 4.150 4.340 0.001 0.000 0.206 141 L C 2.350 179.194 176.870 -0.043 0.000 1.074 141 L CA 1.081 55.906 54.840 -0.025 0.000 0.745 141 L CB -0.651 41.347 42.059 -0.102 0.000 0.898 141 L HN 0.083 nan 8.230 nan 0.000 0.433 142 V N -0.771 119.059 119.914 -0.140 0.000 3.129 142 V HA 0.065 4.185 4.120 0.001 0.000 0.259 142 V C 1.654 177.633 176.094 -0.191 0.000 1.116 142 V CA 1.332 63.555 62.300 -0.128 0.000 1.127 142 V CB 0.274 32.029 31.823 -0.113 0.000 0.742 142 V HN 0.457 nan 8.190 nan 0.000 0.474 143 G N -0.553 108.016 108.800 -0.385 0.000 2.601 143 G HA2 0.178 4.138 3.960 0.001 0.000 0.214 143 G HA3 0.178 4.138 3.960 0.001 0.000 0.214 143 G C -0.959 173.727 174.900 -0.357 0.000 2.067 143 G CA 0.613 45.440 45.100 -0.455 0.000 0.774 143 G HN 0.312 nan 8.290 nan 0.000 0.729 144 P HA -0.128 nan 4.420 nan 0.000 0.216 144 P C 2.155 179.345 177.300 -0.184 0.000 1.157 144 P CA 1.642 64.586 63.100 -0.260 0.000 0.880 144 P CB -0.044 31.505 31.700 -0.252 0.000 0.791 145 M N -2.144 117.358 119.600 -0.163 0.000 2.229 145 M HA -0.104 4.377 4.480 0.001 0.000 0.264 145 M C 1.857 177.973 176.300 -0.308 0.000 1.063 145 M CA 1.648 56.828 55.300 -0.199 0.000 1.114 145 M CB -0.977 31.574 32.600 -0.081 0.000 1.387 145 M HN -0.053 nan 8.290 nan 0.000 0.420 146 T N -0.162 114.307 114.554 -0.140 0.000 2.857 146 T HA -0.122 4.229 4.350 0.001 0.000 0.266 146 T C 1.767 176.384 174.700 -0.139 0.000 1.048 146 T CA 1.067 63.128 62.100 -0.065 0.000 1.139 146 T CB -0.174 68.716 68.868 0.037 0.000 0.874 146 T HN 0.358 nan 8.240 nan 0.000 0.455 147 E N 1.332 121.446 120.200 -0.143 0.000 2.077 147 E HA -0.112 4.239 4.350 0.001 0.000 0.193 147 E C 2.409 178.925 176.600 -0.141 0.000 0.989 147 E CA 1.131 57.457 56.400 -0.122 0.000 0.800 147 E CB -0.348 29.284 29.700 -0.114 0.000 0.746 147 E HN 0.399 nan 8.360 nan 0.000 0.452 148 S N -0.242 115.347 115.700 -0.185 0.000 2.383 148 S HA -0.041 4.429 4.470 0.001 0.000 0.227 148 S C 2.052 176.515 174.600 -0.228 0.000 1.026 148 S CA 1.301 59.384 58.200 -0.194 0.000 0.981 148 S CB -0.245 62.822 63.200 -0.221 0.000 0.818 148 S HN 0.385 nan 8.310 nan 0.000 0.472 149 A N 0.720 123.339 122.820 -0.336 0.000 1.972 149 A HA 0.015 4.335 4.320 0.001 0.000 0.219 149 A C 2.281 179.762 177.584 -0.171 0.000 1.169 149 A CA 1.784 53.614 52.037 -0.345 0.000 0.635 149 A CB -0.987 17.649 19.000 -0.607 0.000 0.810 149 A HN 0.550 nan 8.150 nan 0.000 0.446 150 S N 0.041 115.663 115.700 -0.130 0.000 2.493 150 S HA -0.113 4.358 4.470 0.001 0.000 0.243 150 S C 1.578 176.137 174.600 -0.068 0.000 0.991 150 S CA 1.029 59.183 58.200 -0.076 0.000 0.957 150 S CB -0.181 62.981 63.200 -0.064 0.000 0.756 150 S HN 0.599 nan 8.310 nan 0.000 0.521 151 Q N 0.412 120.162 119.800 -0.083 0.000 2.360 151 Q HA 0.194 4.535 4.340 0.001 0.000 0.202 151 Q C 0.429 176.394 176.000 -0.059 0.000 0.915 151 Q CA 0.302 56.066 55.803 -0.065 0.000 0.943 151 Q CB 0.229 28.926 28.738 -0.069 0.000 1.064 151 Q HN 0.387 nan 8.270 nan 0.000 0.511 152 R N 0.818 121.279 120.500 -0.066 0.000 2.608 152 R HA 0.337 4.678 4.340 0.001 0.000 0.255 152 R C 0.680 176.956 176.300 -0.040 0.000 1.086 152 R CA -0.363 55.704 56.100 -0.054 0.000 1.125 152 R CB -0.030 30.230 30.300 -0.065 0.000 1.193 152 R HN 0.079 nan 8.270 nan 0.000 0.553 153 S N -0.718 114.962 115.700 -0.035 0.000 2.576 153 S HA -0.073 4.398 4.470 0.001 0.000 0.272 153 S C 1.329 175.914 174.600 -0.025 0.000 1.352 153 S CA 0.067 58.251 58.200 -0.028 0.000 1.021 153 S CB 0.841 64.025 63.200 -0.027 0.000 0.887 153 S HN 0.587 nan 8.310 nan 0.000 0.542 154 S N 2.014 117.703 115.700 -0.020 0.000 2.400 154 S HA -0.054 4.417 4.470 0.001 0.000 0.232 154 S C 1.892 176.484 174.600 -0.014 0.000 1.025 154 S CA 1.559 59.750 58.200 -0.015 0.000 0.993 154 S CB -1.335 61.857 63.200 -0.013 0.000 0.808 154 S HN 0.951 nan 8.310 nan 0.000 0.478 155 G N 1.573 110.361 108.800 -0.019 0.000 2.394 155 G HA2 -0.056 3.905 3.960 0.001 0.000 0.214 155 G HA3 -0.056 3.905 3.960 0.001 0.000 0.214 155 G C 1.352 176.237 174.900 -0.025 0.000 1.176 155 G CA 0.753 45.840 45.100 -0.022 0.000 0.786 155 G HN 0.490 nan 8.290 nan 0.000 0.533 156 I N 1.363 121.913 120.570 -0.032 0.000 2.226 156 I HA -0.111 4.060 4.170 0.001 0.000 0.245 156 I C 2.486 178.611 176.117 0.013 0.000 1.100 156 I CA 1.286 62.566 61.300 -0.033 0.000 1.374 156 I CB -0.901 37.069 38.000 -0.051 0.000 1.057 156 I HN 0.248 nan 8.210 nan 0.000 0.413 157 K N 0.566 120.973 120.400 0.010 0.000 2.147 157 K HA -0.138 4.183 4.320 0.001 0.000 0.205 157 K C 2.283 178.926 176.600 0.072 0.000 1.049 157 K CA 1.467 57.781 56.287 0.045 0.000 0.936 157 K CB 0.112 32.618 32.500 0.010 0.000 0.722 157 K HN 0.084 nan 8.250 nan 0.000 0.446 158 S N 0.781 116.496 115.700 0.026 0.000 2.387 158 S HA -0.075 4.396 4.470 0.001 0.000 0.226 158 S C 1.633 176.227 174.600 -0.009 0.000 1.026 158 S CA 0.769 58.973 58.200 0.007 0.000 0.972 158 S CB -0.165 63.030 63.200 -0.008 0.000 0.814 158 S HN 0.313 nan 8.310 nan 0.000 0.477 159 L N 0.712 121.930 121.223 -0.008 0.000 2.056 159 L HA -0.009 4.332 4.340 0.001 0.000 0.207 159 L C 1.928 178.776 176.870 -0.036 0.000 1.078 159 L CA 1.828 56.645 54.840 -0.039 0.000 0.749 159 L CB -1.076 40.955 42.059 -0.047 0.000 0.901 159 L HN 0.400 nan 8.230 nan 0.000 0.433 160 Y N -0.506 119.758 120.300 -0.061 0.000 2.128 160 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 160 Y C 2.340 178.210 175.900 -0.050 0.000 1.154 160 Y CA 2.299 60.373 58.100 -0.044 0.000 1.149 160 Y CB -0.659 37.775 38.460 -0.044 0.000 0.976 160 Y HN 0.019 nan 8.280 nan 0.000 0.505 161 V N 0.753 120.598 119.914 -0.116 0.000 2.343 161 V HA -0.322 3.799 4.120 0.001 0.000 0.247 161 V C 2.540 178.512 176.094 -0.203 0.000 1.051 161 V CA 2.323 64.523 62.300 -0.167 0.000 1.036 161 V CB -0.751 31.058 31.823 -0.024 0.000 0.654 161 V HN 0.352 nan 8.190 nan 0.000 0.451 162 R N -0.222 120.186 120.500 -0.153 0.000 2.073 162 R HA -0.116 4.224 4.340 0.001 0.000 0.234 162 R C 2.237 178.425 176.300 -0.187 0.000 1.134 162 R CA 1.682 57.700 56.100 -0.137 0.000 0.952 162 R CB -0.289 29.945 30.300 -0.108 0.000 0.850 162 R HN 0.448 nan 8.270 nan 0.000 0.433 163 L N 0.054 121.114 121.223 -0.272 0.000 2.156 163 L HA -0.075 4.265 4.340 0.001 0.000 0.208 163 L C 2.825 179.559 176.870 -0.226 0.000 1.095 163 L CA 1.075 55.726 54.840 -0.314 0.000 0.770 163 L CB -0.484 41.278 42.059 -0.494 0.000 0.914 163 L HN 0.271 nan 8.230 nan 0.000 0.439 164 R N 0.926 121.179 120.500 -0.413 0.000 2.073 164 R HA -0.175 4.166 4.340 0.001 0.000 0.234 164 R C 1.885 178.043 176.300 -0.237 0.000 1.134 164 R CA 2.025 57.865 56.100 -0.433 0.000 0.952 164 R CB -0.285 29.600 30.300 -0.690 0.000 0.850 164 R HN 0.497 nan 8.270 nan 0.000 0.433 165 N N 0.349 118.940 118.700 -0.182 0.000 2.120 165 N HA -0.189 4.551 4.740 0.001 0.000 0.188 165 N C 1.858 177.346 175.510 -0.036 0.000 1.024 165 N CA 1.016 54.012 53.050 -0.091 0.000 0.852 165 N CB -0.117 38.329 38.487 -0.068 0.000 1.003 165 N HN 0.096 nan 8.380 nan 0.000 0.424 166 L N 1.265 122.472 121.223 -0.027 0.000 2.012 166 L HA -0.165 4.176 4.340 0.001 0.000 0.210 166 L C 2.105 179.029 176.870 0.090 0.000 1.073 166 L CA 1.766 56.637 54.840 0.053 0.000 0.748 166 L CB -0.872 41.230 42.059 0.070 0.000 0.891 166 L HN 0.091 nan 8.230 nan 0.000 0.431 167 T N -1.220 113.332 114.554 -0.004 0.000 2.674 167 T HA -0.163 4.187 4.350 0.001 0.000 0.265 167 T C 1.940 176.504 174.700 -0.226 0.000 1.039 167 T CA 1.700 63.660 62.100 -0.233 0.000 1.150 167 T CB -0.458 68.112 68.868 -0.496 0.000 0.864 167 T HN 0.183 nan 8.240 nan 0.000 0.427 168 V N 1.452 121.274 119.914 -0.153 0.000 2.287 168 V HA -0.171 3.950 4.120 0.001 0.000 0.248 168 V C 2.416 178.614 176.094 0.172 0.000 1.053 168 V CA 1.634 63.923 62.300 -0.019 0.000 1.027 168 V CB -0.621 31.163 31.823 -0.066 0.000 0.646 168 V HN 0.468 nan 8.190 nan 0.000 0.447 169 I N -0.686 119.966 120.570 0.137 0.000 2.163 169 I HA -0.246 3.925 4.170 0.001 0.000 0.240 169 I C 2.313 178.587 176.117 0.262 0.000 1.081 169 I CA 1.617 63.023 61.300 0.178 0.000 1.353 169 I CB -0.332 37.739 38.000 0.117 0.000 1.054 169 I HN 0.246 nan 8.210 nan 0.000 0.407 170 L N -0.962 120.440 121.223 0.299 0.000 2.056 170 L HA -0.181 4.160 4.340 0.001 0.000 0.207 170 L C 2.480 179.686 176.870 0.559 0.000 1.078 170 L CA 1.258 56.324 54.840 0.377 0.000 0.749 170 L CB -0.632 41.649 42.059 0.371 0.000 0.901 170 L HN 0.344 nan 8.230 nan 0.000 0.433 171 W N 0.264 121.715 121.300 0.252 0.000 2.363 171 W HA -0.104 4.557 4.660 0.001 0.000 0.296 171 W C 2.712 179.315 176.519 0.140 0.000 1.212 171 W CA 0.998 58.439 57.345 0.160 0.000 1.260 171 W CB -0.826 28.716 29.460 0.136 0.000 1.131 171 W HN 0.090 nan 8.180 nan 0.000 0.530 172 A N -0.197 122.966 122.820 0.571 0.000 2.070 172 A HA -0.140 4.181 4.320 0.001 0.000 0.220 172 A C 1.903 179.757 177.584 0.450 0.000 1.159 172 A CA 1.448 53.783 52.037 0.497 0.000 0.656 172 A CB -0.843 18.495 19.000 0.564 0.000 0.800 172 A HN 0.313 nan 8.150 nan 0.000 0.453 173 I N -2.289 118.520 120.570 0.399 0.000 2.500 173 I HA -0.183 3.987 4.170 0.001 0.000 0.252 173 I C 2.133 178.472 176.117 0.370 0.000 1.142 173 I CA 0.769 62.283 61.300 0.358 0.000 1.451 173 I CB -0.396 37.715 38.000 0.185 0.000 1.093 173 I HN 0.337 nan 8.210 nan 0.000 0.430 174 Y N 1.640 122.006 120.300 0.111 0.000 2.114 174 Y HA -0.187 4.363 4.550 0.001 0.000 0.282 174 Y C -0.125 175.880 175.900 0.175 0.000 1.165 174 Y CA 1.801 59.939 58.100 0.064 0.000 1.148 174 Y CB -2.333 35.995 38.460 -0.219 0.000 0.972 174 Y HN 0.209 nan 8.280 nan 0.000 0.504 175 P HA -0.215 nan 4.420 nan 0.000 0.216 175 P C 1.290 178.761 177.300 0.284 0.000 1.150 175 P CA 1.753 64.987 63.100 0.224 0.000 0.837 175 P CB -0.309 31.339 31.700 -0.086 0.000 0.786 176 F N -0.319 119.809 119.950 0.295 0.000 2.146 176 F HA -0.118 4.409 4.527 0.000 0.000 0.298 176 F C 2.468 178.402 175.800 0.223 0.000 1.096 176 F CA 0.863 59.008 58.000 0.242 0.000 1.275 176 F CB -1.132 37.970 39.000 0.171 0.000 1.008 176 F HN -0.210 nan 8.300 nan 0.000 0.480 177 I N -1.163 119.642 120.570 0.391 0.000 2.286 177 I HA -0.290 3.881 4.170 0.001 0.000 0.248 177 I C 2.153 178.448 176.117 0.296 0.000 1.115 177 I CA 0.899 62.360 61.300 0.269 0.000 1.392 177 I CB -1.536 36.575 38.000 0.184 0.000 1.065 177 I HN 0.343 nan 8.210 nan 0.000 0.418 178 W N 0.774 122.188 121.300 0.190 0.000 2.381 178 W HA -0.216 4.445 4.660 0.001 0.000 0.301 178 W C 2.376 178.918 176.519 0.037 0.000 1.205 178 W CA 0.889 58.341 57.345 0.177 0.000 1.285 178 W CB -0.171 29.471 29.460 0.304 0.000 1.133 178 W HN 0.030 nan 8.180 nan 0.000 0.521 179 L N 0.509 121.990 121.223 0.430 0.000 2.141 179 L HA -0.090 4.251 4.340 0.001 0.000 0.209 179 L C 2.052 178.962 176.870 0.067 0.000 1.094 179 L CA 1.811 56.752 54.840 0.168 0.000 0.763 179 L CB -0.783 41.295 42.059 0.033 0.000 0.908 179 L HN 0.085 nan 8.230 nan 0.000 0.437 180 L N -1.720 119.565 121.223 0.102 0.000 2.375 180 L HA 0.193 4.534 4.340 0.001 0.000 0.215 180 L C 1.497 178.370 176.870 0.005 0.000 1.108 180 L CA 0.236 55.116 54.840 0.065 0.000 0.830 180 L CB -0.739 41.384 42.059 0.107 0.000 0.959 180 L HN 0.315 nan 8.230 nan 0.000 0.457 181 G N -0.109 108.674 108.800 -0.028 0.000 2.510 181 G HA2 0.181 4.142 3.960 0.001 0.000 0.280 181 G HA3 0.181 4.142 3.960 0.001 0.000 0.280 181 G C -1.942 172.857 174.900 -0.169 0.000 1.386 181 G CA -0.701 44.355 45.100 -0.074 0.000 1.047 181 G HN -0.109 nan 8.290 nan 0.000 0.527 182 P HA -0.084 nan 4.420 nan 0.000 0.216 182 P C -1.305 175.783 177.300 -0.353 0.000 1.154 182 P CA 1.766 64.742 63.100 -0.207 0.000 0.865 182 P CB -0.488 31.113 31.700 -0.165 0.000 0.789 183 P HA -0.115 nan 4.420 nan 0.000 0.218 183 P C 1.218 177.904 177.300 -1.024 0.000 1.148 183 P CA 1.939 64.459 63.100 -0.967 0.000 0.822 183 P CB -0.502 30.092 31.700 -1.843 0.000 0.784 184 G N -1.316 107.031 108.800 -0.755 0.000 3.157 184 G HA2 0.052 4.013 3.960 0.001 0.000 0.206 184 G HA3 0.052 4.013 3.960 0.001 0.000 0.206 184 G C 1.063 175.910 174.900 -0.088 0.000 1.903 184 G CA 0.237 45.105 45.100 -0.387 0.000 0.771 184 G HN 0.088 nan 8.290 nan 0.000 0.750 185 V N 0.830 120.744 119.914 -0.000 0.000 2.809 185 V HA 0.298 4.419 4.120 0.001 0.000 0.256 185 V C 1.882 177.962 176.094 -0.023 0.000 1.080 185 V CA 1.915 64.227 62.300 0.021 0.000 1.102 185 V CB -0.579 31.261 31.823 0.029 0.000 0.705 185 V HN 1.869 nan 8.190 nan 0.000 0.475 186 A N -0.971 121.810 122.820 -0.065 0.000 2.869 186 A HA -0.256 4.064 4.320 0.001 0.000 0.280 186 A C 1.193 178.757 177.584 -0.033 0.000 1.458 186 A CA 1.247 53.245 52.037 -0.065 0.000 0.776 186 A CB -2.227 16.733 19.000 -0.067 0.000 1.028 186 A HN 0.823 nan 8.150 nan 0.000 0.547 187 L N -0.850 120.363 121.223 -0.018 0.000 2.034 187 L HA 0.258 4.598 4.340 0.001 0.000 0.203 187 L C 1.134 178.001 176.870 -0.004 0.000 1.074 187 L CA 1.019 55.857 54.840 -0.003 0.000 0.748 187 L CB -0.080 41.986 42.059 0.012 0.000 0.905 187 L HN 0.557 nan 8.230 nan 0.000 0.439 188 L N 1.373 122.594 121.223 -0.002 0.000 2.416 188 L HA 0.135 4.475 4.340 0.001 0.000 0.272 188 L C 0.654 177.516 176.870 -0.013 0.000 1.161 188 L CA -0.442 54.397 54.840 -0.002 0.000 0.845 188 L CB 0.842 42.907 42.059 0.009 0.000 1.119 188 L HN 0.347 nan 8.230 nan 0.000 0.464 189 T N 0.019 114.566 114.554 -0.012 0.000 2.748 189 T HA 0.108 4.459 4.350 0.001 0.000 0.304 189 T C -1.815 172.876 174.700 -0.015 0.000 1.041 189 T CA -1.321 60.770 62.100 -0.015 0.000 1.033 189 T CB 0.714 69.575 68.868 -0.012 0.000 0.995 189 T HN 0.372 nan 8.240 nan 0.000 0.536 190 P HA -0.049 nan 4.420 nan 0.000 0.215 190 P C 1.679 178.959 177.300 -0.034 0.000 1.153 190 P CA 1.128 64.235 63.100 0.010 0.000 0.853 190 P CB -0.246 31.476 31.700 0.036 0.000 0.788 191 T N -0.849 113.672 114.554 -0.056 0.000 2.708 191 T HA -0.100 4.250 4.350 0.001 0.000 0.266 191 T C 1.853 176.502 174.700 -0.085 0.000 1.037 191 T CA 1.285 63.324 62.100 -0.102 0.000 1.146 191 T CB -1.096 67.728 68.868 -0.072 0.000 0.865 191 T HN -0.110 nan 8.240 nan 0.000 0.435 192 V N 1.671 121.557 119.914 -0.048 0.000 2.343 192 V HA -0.179 3.942 4.120 0.001 0.000 0.247 192 V C 2.387 178.466 176.094 -0.025 0.000 1.051 192 V CA 1.883 64.162 62.300 -0.034 0.000 1.036 192 V CB -0.648 31.163 31.823 -0.020 0.000 0.654 192 V HN 0.419 nan 8.190 nan 0.000 0.451 193 D N -0.177 120.215 120.400 -0.014 0.000 2.097 193 D HA -0.147 4.494 4.640 0.001 0.000 0.195 193 D C 2.051 178.356 176.300 0.007 0.000 0.989 193 D CA 1.301 55.308 54.000 0.012 0.000 0.827 193 D CB -0.081 40.733 40.800 0.025 0.000 0.966 193 D HN 0.205 nan 8.370 nan 0.000 0.456 194 V N 0.511 120.396 119.914 -0.048 0.000 2.407 194 V HA -0.211 3.909 4.120 0.001 0.000 0.248 194 V C 2.418 178.476 176.094 -0.061 0.000 1.055 194 V CA 1.679 63.921 62.300 -0.098 0.000 1.049 194 V CB -0.758 30.852 31.823 -0.355 0.000 0.662 194 V HN 0.282 nan 8.190 nan 0.000 0.455 195 A N -0.106 122.669 122.820 -0.074 0.000 1.883 195 A HA -0.177 4.144 4.320 0.001 0.000 0.217 195 A C 2.212 179.806 177.584 0.017 0.000 1.186 195 A CA 1.890 53.903 52.037 -0.041 0.000 0.624 195 A CB -0.551 18.420 19.000 -0.048 0.000 0.822 195 A HN 0.497 nan 8.150 nan 0.000 0.444 196 L N -0.795 120.437 121.223 0.015 0.000 2.046 196 L HA -0.163 4.177 4.340 0.001 0.000 0.208 196 L C 2.478 179.379 176.870 0.052 0.000 1.077 196 L CA 1.318 56.179 54.840 0.035 0.000 0.747 196 L CB -0.490 41.576 42.059 0.012 0.000 0.896 196 L HN 0.362 nan 8.230 nan 0.000 0.432 197 I N -1.015 119.580 120.570 0.043 0.000 2.394 197 I HA -0.218 3.953 4.170 0.001 0.000 0.251 197 I C 2.371 178.577 176.117 0.148 0.000 1.136 197 I CA 0.640 61.977 61.300 0.061 0.000 1.425 197 I CB -0.044 38.064 38.000 0.179 0.000 1.079 197 I HN 0.019 nan 8.210 nan 0.000 0.425 198 V N 0.251 120.249 119.914 0.140 0.000 2.358 198 V HA -0.318 3.803 4.120 0.001 0.000 0.246 198 V C 2.253 178.377 176.094 0.050 0.000 1.047 198 V CA 1.927 64.281 62.300 0.091 0.000 1.035 198 V CB -0.720 31.095 31.823 -0.013 0.000 0.658 198 V HN 0.439 nan 8.190 nan 0.000 0.452 199 Y N 0.513 120.805 120.300 -0.013 0.000 2.114 199 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 199 Y C 2.213 178.122 175.900 0.014 0.000 1.143 199 Y CA 1.709 59.804 58.100 -0.007 0.000 1.135 199 Y CB -0.339 38.113 38.460 -0.015 0.000 0.980 199 Y HN 0.135 nan 8.280 nan 0.000 0.499 200 L N -0.027 121.165 121.223 -0.052 0.000 2.012 200 L HA -0.265 4.076 4.340 0.001 0.000 0.210 200 L C 2.159 179.025 176.870 -0.006 0.000 1.073 200 L CA 1.694 56.461 54.840 -0.121 0.000 0.748 200 L CB -0.651 41.188 42.059 -0.366 0.000 0.891 200 L HN 0.215 nan 8.230 nan 0.000 0.431 201 D N -0.050 120.410 120.400 0.100 0.000 2.117 201 D HA -0.152 4.488 4.640 0.001 0.000 0.197 201 D C 2.386 178.712 176.300 0.042 0.000 0.987 201 D CA 1.144 55.247 54.000 0.172 0.000 0.829 201 D CB -0.175 40.831 40.800 0.343 0.000 0.961 201 D HN 0.249 nan 8.370 nan 0.000 0.460 202 L N 0.149 121.339 121.223 -0.054 0.000 2.046 202 L HA -0.138 4.203 4.340 0.001 0.000 0.208 202 L C 2.451 179.253 176.870 -0.114 0.000 1.077 202 L CA 0.643 55.426 54.840 -0.095 0.000 0.747 202 L CB -0.262 41.718 42.059 -0.131 0.000 0.896 202 L HN -0.034 nan 8.230 nan 0.000 0.432 203 V N -0.556 119.223 119.914 -0.224 0.000 2.407 203 V HA -0.204 3.917 4.120 0.001 0.000 0.245 203 V C 2.634 178.744 176.094 0.026 0.000 1.041 203 V CA 2.083 64.293 62.300 -0.150 0.000 1.040 203 V CB -0.862 30.776 31.823 -0.310 0.000 0.671 203 V HN 0.641 nan 8.190 nan 0.000 0.455 204 T N -2.360 112.229 114.554 0.060 0.000 3.035 204 T HA -0.082 4.269 4.350 0.001 0.000 0.268 204 T C 1.563 176.284 174.700 0.034 0.000 1.109 204 T CA 1.151 63.341 62.100 0.151 0.000 1.119 204 T CB -0.011 68.980 68.868 0.205 0.000 0.900 204 T HN 0.490 nan 8.240 nan 0.000 0.503 205 K N 0.112 120.520 120.400 0.012 0.000 2.313 205 K HA 0.297 4.618 4.320 0.001 0.000 0.215 205 K C 2.240 178.873 176.600 0.055 0.000 1.109 205 K CA 0.458 56.728 56.287 -0.028 0.000 0.895 205 K CB 0.025 32.527 32.500 0.002 0.000 1.234 205 K HN 0.055 nan 8.250 nan 0.000 0.463 206 V N 1.341 121.279 119.914 0.039 0.000 2.453 206 V HA -0.098 4.023 4.120 0.001 0.000 0.247 206 V C 2.273 178.294 176.094 -0.122 0.000 1.048 206 V CA 2.196 64.470 62.300 -0.044 0.000 1.049 206 V CB -0.703 31.002 31.823 -0.198 0.000 0.672 206 V HN 0.545 nan 8.190 nan 0.000 0.457 207 G N -0.744 108.067 108.800 0.019 0.000 2.418 207 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 207 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 207 G C 1.588 176.575 174.900 0.145 0.000 1.158 207 G CA 0.902 46.076 45.100 0.123 0.000 0.771 207 G HN 0.476 nan 8.290 nan 0.000 0.545 208 F N 2.183 122.099 119.950 -0.057 0.000 2.095 208 F HA -0.021 4.507 4.527 0.001 0.000 0.298 208 F C 2.616 178.282 175.800 -0.224 0.000 1.104 208 F CA 1.890 59.812 58.000 -0.129 0.000 1.232 208 F CB -0.300 38.602 39.000 -0.163 0.000 0.987 208 F HN 0.133 nan 8.300 nan 0.000 0.475 209 G N -0.411 108.385 108.800 -0.007 0.000 2.418 209 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 209 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 209 G C 1.747 176.650 174.900 0.006 0.000 1.158 209 G CA 0.860 45.711 45.100 -0.415 0.000 0.771 209 G HN 0.481 nan 8.290 nan 0.000 0.545 210 F N 0.488 120.606 119.950 0.280 0.000 2.171 210 F HA -0.003 4.524 4.527 0.001 0.000 0.300 210 F C 2.645 178.489 175.800 0.074 0.000 1.090 210 F CA 0.219 58.362 58.000 0.238 0.000 1.293 210 F CB -0.105 39.014 39.000 0.198 0.000 1.013 210 F HN 0.077 nan 8.300 nan 0.000 0.486 211 I N 0.022 120.695 120.570 0.172 0.000 2.226 211 I HA -0.315 3.856 4.170 0.001 0.000 0.245 211 I C 2.697 178.791 176.117 -0.038 0.000 1.100 211 I CA 1.113 62.427 61.300 0.024 0.000 1.374 211 I CB -0.640 37.310 38.000 -0.084 0.000 1.057 211 I HN 0.086 nan 8.210 nan 0.000 0.413 212 A N 1.048 123.796 122.820 -0.120 0.000 1.877 212 A HA -0.153 4.167 4.320 0.001 0.000 0.216 212 A C 2.301 179.878 177.584 -0.012 0.000 1.186 212 A CA 1.296 53.270 52.037 -0.106 0.000 0.620 212 A CB -0.843 18.071 19.000 -0.142 0.000 0.822 212 A HN 0.364 nan 8.150 nan 0.000 0.443 213 L N -0.332 120.939 121.223 0.081 0.000 2.042 213 L HA -0.229 4.111 4.340 0.001 0.000 0.210 213 L C 2.501 179.450 176.870 0.131 0.000 1.076 213 L CA 1.816 56.761 54.840 0.176 0.000 0.749 213 L CB -0.749 41.524 42.059 0.356 0.000 0.893 213 L HN 0.462 nan 8.230 nan 0.000 0.432 214 D N 0.368 120.832 120.400 0.106 0.000 2.104 214 D HA -0.199 4.441 4.640 0.001 0.000 0.194 214 D C 2.123 178.444 176.300 0.035 0.000 0.994 214 D CA 1.716 55.755 54.000 0.065 0.000 0.830 214 D CB 0.144 40.974 40.800 0.049 0.000 0.959 214 D HN 0.237 nan 8.370 nan 0.000 0.452 215 A N 0.697 123.522 122.820 0.009 0.000 1.908 215 A HA -0.002 4.319 4.320 0.001 0.000 0.218 215 A C 2.450 180.027 177.584 -0.013 0.000 1.181 215 A CA 2.655 54.683 52.037 -0.016 0.000 0.627 215 A CB -1.050 17.922 19.000 -0.047 0.000 0.818 215 A HN 0.352 nan 8.150 nan 0.000 0.445 216 A N -0.201 122.617 122.820 -0.003 0.000 1.902 216 A HA 0.156 4.477 4.320 0.001 0.000 0.217 216 A C 2.519 180.133 177.584 0.049 0.000 1.181 216 A CA 2.168 54.213 52.037 0.014 0.000 0.623 216 A CB -1.034 18.000 19.000 0.056 0.000 0.818 216 A HN 1.050 nan 8.150 nan 0.000 0.443 217 A N -0.995 121.867 122.820 0.070 0.000 1.858 217 A HA -0.088 4.233 4.320 0.001 0.000 0.216 217 A C 2.319 179.926 177.584 0.038 0.000 1.190 217 A CA 2.321 54.397 52.037 0.066 0.000 0.617 217 A CB -1.375 17.671 19.000 0.075 0.000 0.827 217 A HN 0.422 nan 8.150 nan 0.000 0.443 218 T N -0.080 114.490 114.554 0.027 0.000 2.720 218 T HA 0.073 4.424 4.350 0.001 0.000 0.268 218 T C 1.429 176.134 174.700 0.008 0.000 1.037 218 T CA 1.229 63.337 62.100 0.014 0.000 1.144 218 T CB -1.365 67.507 68.868 0.007 0.000 0.864 218 T HN 0.646 nan 8.240 nan 0.000 0.444 219 L N 0.000 121.224 121.223 0.002 0.000 2.949 219 L HA 0.000 4.341 4.340 0.001 0.000 0.249 219 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 219 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502