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 1gu8_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 -0.542 120.603 121.223 -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 1.943 56.524 54.840 -0.432 0.000 0.755 4 L CB -0.681 41.153 42.059 -0.375 0.000 0.889 4 L HN 0.581 nan 8.230 nan 0.000 0.432 5 T N -1.203 113.389 114.554 0.063 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 64.318 62.100 0.229 0.000 1.151 5 T CB -0.400 68.646 68.868 0.297 0.000 0.862 5 T HN 0.394 nan 8.240 nan 0.000 0.438 6 T N 2.190 116.851 114.554 0.179 0.000 2.746 6 T HA 0.061 4.412 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 0.823 63.052 62.100 0.214 0.000 1.142 6 T CB -0.413 68.523 68.868 0.113 0.000 0.866 6 T HN 0.257 nan 8.240 nan 0.000 0.444 7 L N -0.355 120.831 121.223 -0.061 0.000 2.093 7 L HA 0.003 4.343 4.340 0.001 0.000 0.208 7 L C 2.292 179.129 176.870 -0.053 0.000 1.085 7 L CA 1.384 56.148 54.840 -0.125 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 2.246 178.006 175.800 -0.068 0.000 1.096 8 F CA 0.831 58.813 58.000 -0.029 0.000 1.275 8 F CB -0.346 38.578 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 -0.166 4.494 4.660 0.001 0.000 0.303 9 W C 2.230 178.763 176.519 0.023 0.000 1.208 9 W CA 0.589 57.998 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 56.406 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 -0.580 108.090 108.800 -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 -0.382 0.000 1.158 11 G CA 0.785 45.513 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 -0.101 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 53.421 52.037 0.099 0.000 0.620 12 A CB -0.366 18.768 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 2.724 178.860 176.117 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 37.379 38.000 0.082 0.000 1.051 13 I HN 0.398 nan 8.210 nan 0.000 0.409 14 G N 0.785 109.584 108.800 -0.002 0.000 2.418 14 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 14 G HA3 -0.221 3.739 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 0.521 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 2.644 178.951 176.300 0.010 0.000 1.063 15 M CA 0.842 56.148 55.300 0.009 0.000 1.110 15 M CB -1.139 31.501 32.600 0.067 0.000 1.374 15 M HN 0.197 nan 8.290 nan 0.000 0.411 16 L N -0.839 120.401 121.223 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 0.716 55.576 54.840 0.032 0.000 0.747 16 L CB -0.787 41.306 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 3.912 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 30.603 31.823 0.021 0.000 0.654 17 V HN 0.567 nan 8.190 nan 0.000 0.451 18 G N -0.459 108.192 108.800 -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 46.155 45.100 -0.748 0.000 0.775 18 G HN 0.463 nan 8.290 nan 0.000 0.543 19 T N 1.604 116.028 114.554 -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 1.187 63.300 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 0.613 121.838 121.223 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 1.197 56.078 54.840 0.070 0.000 0.752 20 L CB -0.681 41.399 42.059 0.034 0.000 0.899 20 L HN 0.256 nan 8.230 nan 0.000 0.433 21 A N -0.087 122.736 122.820 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 1.234 53.342 52.037 0.117 0.000 0.620 21 A CB -0.771 18.287 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 0.307 0.000 2.146 22 F HA -0.091 4.437 4.527 0.001 0.000 0.298 22 F C 2.867 178.864 175.800 0.328 0.000 1.096 22 F CA 0.417 58.618 58.000 0.336 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 0.619 123.693 122.820 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 1.279 53.494 52.037 0.297 0.000 0.623 23 A CB -1.332 17.813 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 -0.116 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 1.822 59.211 57.345 0.073 0.000 1.304 24 W CB -0.345 29.155 29.460 0.068 0.000 1.148 24 W HN 0.408 nan 8.180 nan 0.000 0.494 25 A N 0.595 123.564 122.820 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 -0.367 0.000 1.160 25 A CA 1.865 53.964 52.037 0.103 0.000 0.653 25 A CB -1.315 17.938 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 -0.436 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 0.099 120.374 120.500 -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 2.292 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 -0.517 40.191 40.800 -0.153 0.000 1.016 28 D HN 0.784 nan 8.370 nan 0.000 0.452 29 A N -0.814 121.899 122.820 -0.180 0.000 1.507 29 A HA 0.251 4.572 4.320 0.001 0.000 0.191 29 A C 1.818 179.394 177.584 -0.014 0.000 1.258 29 A CA 1.183 53.156 52.037 -0.107 0.000 0.630 29 A CB -2.041 16.887 19.000 -0.121 0.000 1.129 29 A HN 1.856 nan 8.150 nan 0.000 0.175 30 G N 1.602 110.409 108.800 0.013 0.000 3.628 30 G HA2 0.171 4.131 3.960 0.001 0.000 0.237 30 G HA3 0.171 4.131 3.960 0.001 0.000 0.237 30 G C 1.390 176.305 174.900 0.025 0.000 0.968 30 G CA 3.011 48.124 45.100 0.022 0.000 0.734 30 G HN 2.759 nan 8.290 nan 0.000 1.273 31 S N -2.853 112.874 115.700 0.045 0.000 2.551 31 S HA 0.480 4.951 4.470 0.001 0.000 0.236 31 S C 1.410 176.043 174.600 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 -0.178 108.668 108.800 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 0.697 175.693 174.900 0.159 0.000 1.050 32 G CA 1.531 46.684 45.100 0.089 0.000 0.913 32 G HN 0.603 nan 8.290 nan 0.000 0.587 33 E N 0.786 121.100 120.200 0.191 0.000 2.460 33 E HA 0.205 4.555 4.350 0.001 0.000 0.200 33 E C 2.003 178.855 176.600 0.421 0.000 1.011 33 E CA 0.593 57.178 56.400 0.308 0.000 0.912 33 E CB -0.327 29.513 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 -0.632 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 0.308 120.906 120.500 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 58.299 56.100 0.044 0.000 0.960 35 R CB -2.020 28.209 30.300 -0.118 0.000 0.858 35 R HN 0.530 nan 8.270 nan 0.000 0.439 36 Y N -0.526 119.775 120.300 0.003 0.000 2.145 36 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 36 Y C 2.428 178.395 175.900 0.112 0.000 1.145 36 Y CA 1.853 59.908 58.100 -0.076 0.000 1.148 36 Y CB -0.594 37.666 38.460 -0.333 0.000 0.981 36 Y HN 0.379 nan 8.280 nan 0.000 0.507 37 Y N -1.138 119.354 120.300 0.320 0.000 2.181 37 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 37 Y C 2.452 178.477 175.900 0.208 0.000 1.146 37 Y CA 1.298 59.545 58.100 0.245 0.000 1.164 37 Y CB -0.855 37.724 38.460 0.199 0.000 0.982 37 Y HN -0.122 nan 8.280 nan 0.000 0.515 38 V N -0.800 119.311 119.914 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 -1.107 30.816 31.823 0.168 0.000 0.662 38 V HN 0.452 nan 8.190 nan 0.000 0.455 39 T N 0.472 115.165 114.554 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 63.616 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 0.734 122.046 121.223 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 41.094 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 3.911 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 -1.129 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 1.577 176.530 174.900 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 3.928 4.170 0.001 0.000 0.239 43 I C 3.209 179.374 176.117 0.080 0.000 1.066 43 I CA 1.860 63.191 61.300 0.051 0.000 1.324 43 I CB -0.251 37.742 38.000 -0.012 0.000 1.037 43 I HN 0.350 nan 8.210 nan 0.000 0.401 44 S N 0.465 116.246 115.700 0.135 0.000 2.428 44 S HA -0.024 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 0.720 59.011 58.200 0.151 0.000 0.957 44 S CB -0.925 62.413 63.200 0.231 0.000 0.784 44 S HN 0.487 nan 8.310 nan 0.000 0.499 45 G N 2.189 111.065 108.800 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 1.407 176.355 174.900 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 1.377 121.987 120.570 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 2.567 180.255 177.584 0.173 0.000 1.175 47 A CA 1.759 53.862 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 -0.412 122.494 122.820 0.144 0.000 1.883 48 A HA -0.058 4.262 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 1.954 54.076 52.037 0.141 0.000 0.624 48 A CB -1.096 17.967 19.000 0.105 0.000 0.822 48 A HN 0.411 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 3.827 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 2.147 64.455 62.300 0.013 0.000 1.018 49 V CB -1.380 30.446 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 2.091 179.472 177.584 -0.340 0.000 1.182 50 A CA 2.216 54.111 52.037 -0.236 0.000 0.633 50 A CB -0.856 17.954 19.000 -0.316 0.000 0.819 50 A HN 0.615 nan 8.150 nan 0.000 0.448 51 Y N -0.664 119.511 120.300 -0.207 0.000 2.242 51 Y HA -0.139 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 1.291 59.229 58.100 -0.270 0.000 1.181 51 Y CB -0.104 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 -1.179 118.676 119.914 -0.098 0.000 2.343 52 V HA -0.279 3.842 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 1.559 63.716 62.300 -0.237 0.000 1.036 52 V CB -0.747 31.063 31.823 -0.022 0.000 0.654 52 V HN 0.217 nan 8.190 nan 0.000 0.451 53 V N -0.428 119.368 119.914 -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 2.500 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 -0.519 118.877 119.600 -0.341 0.000 2.200 54 M HA -0.071 4.410 4.480 0.001 0.000 0.265 54 M C 2.353 178.549 176.300 -0.174 0.000 1.066 54 M CA 1.764 56.825 55.300 -0.398 0.000 1.127 54 M CB -0.524 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 0.489 123.089 122.820 -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 -0.474 0.000 0.635 55 A CB -0.810 17.249 19.000 -1.568 0.000 0.810 55 A HN 0.481 nan 8.150 nan 0.000 0.446 56 L N -1.032 120.032 121.223 -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 -0.335 41.696 42.059 -0.046 0.000 1.009 56 L HN 0.593 nan 8.230 nan 0.000 0.447 57 G N 0.123 108.820 108.800 -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 0.062 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 -0.366 119.471 119.914 -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 0.674 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 2.775 111.680 108.800 0.174 0.000 2.141 59 G HA2 -0.215 3.745 3.960 0.001 0.000 0.242 59 G HA3 -0.215 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 1.049 122.365 121.300 0.025 0.000 2.290 60 W HA 0.571 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 0.190 29.700 29.460 0.083 0.000 1.662 60 W HN 0.115 nan 8.180 nan 0.000 0.341 61 V N 5.939 125.887 119.914 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 0.881 32.713 31.823 0.015 0.000 0.992 61 V HN 0.138 nan 8.190 nan 0.000 0.471 62 P HA 0.290 nan 4.420 nan 0.000 0.276 62 P C -0.868 176.398 177.300 -0.056 0.000 1.253 62 P CA 0.000 63.077 63.100 -0.039 0.000 0.766 62 P CB 0.844 32.538 31.700 -0.010 0.000 0.845 63 V N 3.483 123.349 119.914 -0.079 0.000 2.482 63 V HA 0.594 4.715 4.120 0.001 0.000 0.295 63 V C 0.661 176.708 176.094 -0.077 0.000 1.026 63 V CA 0.042 62.294 62.300 -0.080 0.000 0.856 63 V CB 0.696 32.459 31.823 -0.100 0.000 1.001 63 V HN 0.883 nan 8.190 nan 0.000 0.424 64 A N 4.827 127.612 122.820 -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 1.696 53.703 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 0.836 nan 8.150 nan 0.000 0.382 65 E N 1.377 121.546 120.200 -0.052 0.000 2.411 65 E HA 0.268 4.619 4.350 0.001 0.000 0.204 65 E C 0.424 176.987 176.600 -0.062 0.000 1.059 65 E CA 0.393 56.765 56.400 -0.046 0.000 1.112 65 E CB -0.005 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 -1.454 118.995 120.500 -0.085 0.000 2.810 66 R HA 0.548 4.889 4.340 0.001 0.000 0.266 66 R C -0.841 175.368 176.300 -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 4.780 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 70.337 68.868 -0.444 0.000 0.950 67 T HN 0.301 nan 8.240 nan 0.000 0.441 68 V N 3.972 123.599 119.914 -0.478 0.000 2.417 68 V HA 0.416 4.537 4.120 0.001 0.000 0.291 68 V C -0.773 175.064 176.094 -0.427 0.000 1.024 68 V CA -0.831 61.249 62.300 -0.368 0.000 0.861 68 V CB 0.873 32.636 31.823 -0.100 0.000 0.985 68 V HN 0.814 nan 8.190 nan 0.000 0.436 69 F N 3.832 123.747 119.950 -0.058 0.000 2.499 69 F HA 0.428 4.956 4.527 0.001 0.000 0.353 69 F C 1.474 177.182 175.800 -0.153 0.000 1.196 69 F CA -0.302 57.573 58.000 -0.208 0.000 1.244 69 F CB 0.366 39.135 39.000 -0.384 0.000 1.577 69 F HN 0.623 nan 8.300 nan 0.000 0.614 70 A N 3.624 126.493 122.820 0.081 0.000 1.948 70 A HA -0.162 4.158 4.320 0.001 0.000 0.220 70 A C -0.265 177.209 177.584 -0.184 0.000 1.177 70 A CA 1.626 53.699 52.037 0.060 0.000 0.636 70 A CB -1.496 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 -0.675 119.418 120.500 -0.678 0.000 2.083 72 R HA -0.209 4.132 4.340 0.001 0.000 0.237 72 R C 1.952 177.488 176.300 -1.274 0.000 1.137 72 R CA 1.823 57.291 56.100 -1.054 0.000 0.951 72 R CB -1.086 28.476 30.300 -1.229 0.000 0.851 72 R HN 0.175 nan 8.270 nan 0.000 0.434 73 Y N 0.519 120.247 120.300 -0.954 0.000 2.242 73 Y HA -0.141 4.409 4.550 0.001 0.000 0.291 73 Y C 2.371 177.892 175.900 -0.632 0.000 1.137 73 Y CA 0.614 58.152 58.100 -0.936 0.000 1.181 73 Y CB -0.024 37.527 38.460 -1.516 0.000 0.989 73 Y HN 0.065 nan 8.280 nan 0.000 0.527 74 I N 0.222 120.525 120.570 -0.444 0.000 2.226 74 I HA -0.275 3.896 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 0.481 120.749 120.400 -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 55.554 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 0.975 122.132 121.300 -0.237 0.000 2.317 76 W HA -0.089 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 0.466 57.666 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 -0.351 120.297 120.570 0.128 0.000 2.335 77 I HA -0.323 3.848 4.170 0.001 0.000 0.251 77 I C 2.177 178.323 176.117 0.049 0.000 1.129 77 I CA 1.269 62.619 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 -0.505 120.738 121.223 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 56.155 54.840 0.019 0.000 0.805 78 L CB -0.608 41.455 42.059 0.007 0.000 0.963 78 L HN 0.343 nan 8.230 nan 0.000 0.459 79 T N -4.187 110.379 114.554 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 1.133 63.238 62.100 0.010 0.000 1.141 79 T CB -0.689 68.183 68.868 0.007 0.000 0.881 79 T HN 0.342 nan 8.240 nan 0.000 0.461 80 T N 0.853 115.382 114.554 -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 0.988 63.084 62.100 -0.007 0.000 1.136 80 T CB -1.626 67.094 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 1.722 179.119 177.300 0.161 0.000 1.150 81 P CA 0.622 63.803 63.100 0.134 0.000 0.800 81 P CB -0.206 31.539 31.700 0.076 0.000 0.787 82 L N -0.962 120.335 121.223 0.124 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 -0.693 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 -0.908 119.729 120.570 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 0.922 62.212 61.300 -0.018 0.000 1.385 83 I CB -0.165 37.784 38.000 -0.085 0.000 1.064 83 I HN -0.010 nan 8.210 nan 0.000 0.414 84 V N 0.226 120.261 119.914 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 0.328 0.000 1.155 85 Y CA 1.610 59.891 58.100 0.302 0.000 1.164 85 Y CB -0.587 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 0.061 120.060 119.950 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 59.982 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 -0.499 121.026 121.223 0.502 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 40.869 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 -0.152 0.000 1.143 88 G CA 0.228 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 1.113 55.897 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 -0.085 4.256 4.340 0.001 0.000 0.209 90 L C 2.371 179.202 176.870 -0.066 0.000 1.083 90 L CA 1.962 56.846 54.840 0.075 0.000 0.752 90 L CB -0.938 41.226 42.059 0.175 0.000 0.899 90 L HN 0.279 nan 8.230 nan 0.000 0.433 91 A N -1.243 121.456 122.820 -0.203 0.000 2.167 91 A HA 0.341 4.662 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 0.670 52.440 52.037 -0.445 0.000 0.735 91 A CB -0.823 17.758 19.000 -0.698 0.000 0.802 91 A HN 0.706 nan 8.150 nan 0.000 0.467 92 G N -0.530 108.158 108.800 -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 0.177 121.231 121.223 -0.281 0.000 2.421 93 L HA 0.551 4.891 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 -0.685 53.932 54.840 -0.372 0.000 0.804 93 L CB 0.689 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 -0.641 119.746 120.400 -0.021 0.000 2.437 94 D HA 0.233 4.874 4.640 0.001 0.000 0.259 94 D C 0.762 177.210 176.300 0.246 0.000 1.118 94 D CA -0.710 53.366 54.000 0.127 0.000 1.017 94 D CB 1.000 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 1.922 176.625 174.600 0.172 0.000 1.052 95 S CA 1.734 60.063 58.200 0.215 0.000 1.084 95 S CB -0.452 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 1.472 122.030 120.500 0.096 0.000 2.091 96 R HA -0.093 4.248 4.340 0.001 0.000 0.238 96 R C 2.229 178.551 176.300 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 1.479 121.688 120.200 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 -0.091 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 1.070 121.012 119.950 -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 1.370 59.374 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 0.424 109.329 108.800 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 1.680 176.580 174.900 -0.000 0.000 1.164 99 G CA 1.362 46.505 45.100 0.072 0.000 0.768 99 G HN 0.355 nan 8.290 nan 0.000 0.560 100 I N 0.970 121.496 120.570 -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 1.520 62.705 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 -0.915 118.847 119.914 -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 63.656 62.300 -0.170 0.000 1.064 101 V CB -0.838 30.910 31.823 -0.125 0.000 0.675 101 V HN 0.339 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 2.933 179.078 176.117 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 -0.414 114.150 114.554 0.016 0.000 2.812 103 T HA -0.083 4.267 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 0.768 62.876 62.100 0.013 0.000 1.140 103 T CB -0.642 68.225 68.868 -0.002 0.000 0.870 103 T HN 0.233 nan 8.240 nan 0.000 0.445 104 L N 1.456 122.681 121.223 0.003 0.000 2.042 104 L HA -0.095 4.245 4.340 0.001 0.000 0.210 104 L C 2.925 179.837 176.870 0.071 0.000 1.076 104 L CA 1.968 56.825 54.840 0.027 0.000 0.749 104 L CB -0.830 41.235 42.059 0.011 0.000 0.893 104 L HN 0.398 nan 8.230 nan 0.000 0.432 105 N N -0.587 118.168 118.700 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 2.137 55.273 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 1.194 63.331 62.100 0.061 0.000 1.139 106 T CB -0.369 68.528 68.868 0.048 0.000 0.867 106 T HN 0.048 nan 8.240 nan 0.000 0.454 107 V N 1.157 121.097 119.914 0.044 0.000 2.407 107 V HA -0.149 3.972 4.120 0.001 0.000 0.248 107 V C 2.627 178.733 176.094 0.020 0.000 1.055 107 V CA 1.217 63.535 62.300 0.029 0.000 1.049 107 V CB -0.667 31.169 31.823 0.022 0.000 0.662 107 V HN 0.323 nan 8.190 nan 0.000 0.455 108 V N -0.422 119.511 119.914 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 64.448 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 -0.807 118.818 119.600 0.043 0.000 2.175 109 M HA -0.080 4.400 4.480 0.001 0.000 0.264 109 M C 2.189 178.595 176.300 0.178 0.000 1.063 109 M CA 1.682 57.060 55.300 0.129 0.000 1.119 109 M CB -1.310 31.369 32.600 0.130 0.000 1.377 109 M HN 0.261 nan 8.290 nan 0.000 0.415 110 L N -0.180 121.118 121.223 0.125 0.000 2.017 110 L HA -0.158 4.182 4.340 0.001 0.000 0.208 110 L C 2.765 179.685 176.870 0.084 0.000 1.073 110 L CA 1.218 56.136 54.840 0.128 0.000 0.745 110 L CB -0.962 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 0.336 123.174 122.820 0.029 0.000 1.902 111 A HA -0.146 4.175 4.320 0.001 0.000 0.217 111 A C 2.391 179.962 177.584 -0.021 0.000 1.181 111 A CA 1.824 53.849 52.037 -0.019 0.000 0.623 111 A CB -1.280 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 4.627 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 0.791 58.480 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 0.254 123.013 122.820 -0.102 0.000 1.883 114 A HA -0.090 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 1.882 53.807 52.037 -0.187 0.000 0.624 114 A CB -1.736 17.196 19.000 -0.113 0.000 0.822 114 A HN 0.487 nan 8.150 nan 0.000 0.444 115 G N -0.653 108.161 108.800 0.023 0.000 2.418 115 G HA2 0.006 3.967 3.960 0.001 0.000 0.217 115 G HA3 0.006 3.967 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 1.417 46.594 45.100 0.129 0.000 0.771 115 G HN 0.837 nan 8.290 nan 0.000 0.545 116 A N 0.291 123.232 122.820 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 -0.369 119.156 119.600 -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 32.016 32.600 -0.306 0.000 1.426 117 M HN 0.051 nan 8.290 nan 0.000 0.488 118 V N 3.812 123.669 119.914 -0.094 0.000 2.385 118 V HA 0.108 4.229 4.120 0.001 0.000 0.269 118 V C -1.143 174.910 176.094 -0.069 0.000 1.043 118 V CA -0.885 61.372 62.300 -0.071 0.000 0.906 118 V CB 1.128 32.923 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 0.345 109.133 108.800 -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 1.078 176.000 174.900 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 0.167 120.789 120.570 0.088 0.000 2.700 121 I HA -0.107 4.064 4.170 0.001 0.000 0.261 121 I C 2.211 178.467 176.117 0.232 0.000 1.219 121 I CA 0.977 62.396 61.300 0.199 0.000 1.463 121 I CB -1.039 37.060 38.000 0.165 0.000 1.092 121 I HN 0.537 nan 8.210 nan 0.000 0.452 122 E N 0.946 121.222 120.200 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 29.205 29.700 0.065 0.000 0.788 122 E HN 0.576 nan 8.360 nan 0.000 0.521 123 R N 0.163 120.706 120.500 0.071 0.000 2.200 123 R HA -0.163 4.178 4.340 0.001 0.000 0.234 123 R C 1.168 177.519 176.300 0.085 0.000 1.127 123 R CA 1.235 57.355 56.100 0.033 0.000 0.989 123 R CB -0.730 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 1.150 121.555 120.300 0.175 0.000 2.421 124 Y HA -0.007 4.544 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 38.496 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 53.306 52.037 0.159 0.000 0.635 125 A CB -0.782 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 -2.144 119.139 121.223 0.099 0.000 2.072 126 L HA -0.076 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 1.257 56.119 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 0.514 nan 8.230 nan 0.000 0.436 127 F N 1.048 120.923 119.950 -0.124 0.000 2.095 127 F HA -0.171 4.357 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 1.711 59.532 58.000 -0.297 0.000 1.232 127 F CB -0.669 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 0.255 109.060 108.800 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 57.349 55.300 -0.073 0.000 1.107 129 M CB -0.723 31.851 32.600 -0.042 0.000 1.356 129 M HN 0.110 nan 8.290 nan 0.000 0.406 130 G N -0.873 107.800 108.800 -0.212 0.000 2.418 130 G HA2 -0.098 3.863 3.960 0.001 0.000 0.217 130 G HA3 -0.098 3.863 3.960 0.001 0.000 0.217 130 G C 1.566 176.328 174.900 -0.229 0.000 1.158 130 G CA 0.948 45.909 45.100 -0.232 0.000 0.771 130 G HN 0.683 nan 8.290 nan 0.000 0.545 131 A N 0.172 122.752 122.820 -0.399 0.000 1.908 131 A HA 0.034 4.355 4.320 0.001 0.000 0.218 131 A C 2.616 180.190 177.584 -0.016 0.000 1.181 131 A CA 1.916 53.796 52.037 -0.262 0.000 0.627 131 A CB -0.709 18.061 19.000 -0.383 0.000 0.818 131 A HN 0.260 nan 8.150 nan 0.000 0.445 132 V N -0.236 119.653 119.914 -0.041 0.000 2.295 132 V HA -0.242 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 -1.182 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 -0.646 122.197 122.820 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 1.923 53.999 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 0.680 120.623 119.950 -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 1.528 59.544 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 -0.289 120.911 121.223 -0.038 0.000 2.083 135 L HA -0.139 4.202 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 1.282 56.059 54.840 -0.104 0.000 0.752 135 L CB -1.561 40.503 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 3.688 3.960 0.001 0.000 0.217 136 G HA3 -0.272 3.688 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 0.685 45.878 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 4.339 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 56.303 54.840 0.029 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 -0.832 118.924 119.914 -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 30.544 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 -0.260 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 -0.424 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 -1.510 119.686 121.223 -0.044 0.000 2.027 141 L HA -0.190 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 -0.770 119.060 119.914 -0.140 0.000 3.129 142 V HA 0.064 4.185 4.120 0.001 0.000 0.259 142 V C 1.654 177.633 176.094 -0.192 0.000 1.116 142 V CA 1.333 63.556 62.300 -0.128 0.000 1.127 142 V CB 0.273 32.028 31.823 -0.113 0.000 0.742 142 V HN 0.457 nan 8.190 nan 0.000 0.474 143 G N -0.554 108.015 108.800 -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 -0.954 173.732 174.900 -0.357 0.000 2.067 143 G CA 0.614 45.441 45.100 -0.455 0.000 0.774 143 G HN 0.313 nan 8.290 nan 0.000 0.729 144 P HA -0.128 nan 4.420 nan 0.000 0.216 144 P C 2.154 179.344 177.300 -0.184 0.000 1.157 144 P CA 1.637 64.581 63.100 -0.260 0.000 0.880 144 P CB -0.043 31.505 31.700 -0.252 0.000 0.791 145 M N -2.145 117.357 119.600 -0.163 0.000 2.229 145 M HA -0.103 4.377 4.480 0.001 0.000 0.264 145 M C 1.857 177.972 176.300 -0.308 0.000 1.063 145 M CA 1.644 56.825 55.300 -0.199 0.000 1.114 145 M CB -0.974 31.577 32.600 -0.081 0.000 1.387 145 M HN -0.053 nan 8.290 nan 0.000 0.420 146 T N 0.424 114.894 114.554 -0.140 0.000 2.857 146 T HA -0.099 4.252 4.350 0.001 0.000 0.266 146 T C 2.169 176.785 174.700 -0.139 0.000 1.048 146 T CA 1.761 63.822 62.100 -0.065 0.000 1.139 146 T CB -0.361 68.529 68.868 0.037 0.000 0.874 146 T HN 0.622 nan 8.240 nan 0.000 0.455 147 E N 1.165 121.279 120.200 -0.143 0.000 2.077 147 E HA -0.127 4.223 4.350 0.001 0.000 0.193 147 E C 2.264 178.779 176.600 -0.141 0.000 0.989 147 E CA 1.665 57.992 56.400 -0.122 0.000 0.800 147 E CB -1.071 28.561 29.700 -0.114 0.000 0.746 147 E HN 0.487 nan 8.360 nan 0.000 0.452 148 S N -0.493 115.095 115.700 -0.185 0.000 2.383 148 S HA 0.104 4.575 4.470 0.001 0.000 0.227 148 S C 2.443 176.906 174.600 -0.228 0.000 1.026 148 S CA 1.530 59.613 58.200 -0.194 0.000 0.981 148 S CB -0.424 62.644 63.200 -0.221 0.000 0.818 148 S HN 0.802 nan 8.310 nan 0.000 0.472 149 A N 0.723 123.342 122.820 -0.336 0.000 1.972 149 A HA 0.014 4.334 4.320 0.001 0.000 0.219 149 A C 2.281 179.763 177.584 -0.171 0.000 1.169 149 A CA 1.788 53.618 52.037 -0.345 0.000 0.635 149 A CB -0.989 17.647 19.000 -0.608 0.000 0.810 149 A HN 0.550 nan 8.150 nan 0.000 0.446 150 S N 0.040 115.662 115.700 -0.130 0.000 2.493 150 S HA -0.113 4.358 4.470 0.001 0.000 0.243 150 S C 1.577 176.137 174.600 -0.068 0.000 0.991 150 S CA 1.028 59.182 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 0.413 120.164 119.800 -0.083 0.000 2.360 151 Q HA 0.194 4.535 4.340 0.001 0.000 0.202 151 Q C 0.429 176.393 176.000 -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 0.819 121.279 120.500 -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 -0.031 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 -0.718 114.961 115.700 -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 58.250 58.200 -0.028 0.000 1.021 153 S CB 0.842 64.026 63.200 -0.027 0.000 0.887 153 S HN 0.587 nan 8.310 nan 0.000 0.542 154 S N 2.016 117.705 115.700 -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 1.573 110.362 108.800 -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 0.754 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 1.362 121.913 120.570 -0.032 0.000 2.226 156 I HA -0.110 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 -0.900 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 0.567 120.973 120.400 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 1.466 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 0.782 116.497 115.700 0.026 0.000 2.387 158 S HA -0.075 4.395 4.470 0.001 0.000 0.226 158 S C 1.633 176.228 174.600 -0.009 0.000 1.026 158 S CA 0.771 58.974 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 0.711 121.929 121.223 -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 -1.077 40.954 42.059 -0.047 0.000 0.901 159 L HN 0.400 nan 8.230 nan 0.000 0.433 160 Y N -0.504 119.759 120.300 -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 2.301 60.375 58.100 -0.044 0.000 1.149 160 Y CB -0.660 37.774 38.460 -0.044 0.000 0.976 160 Y HN 0.019 nan 8.280 nan 0.000 0.505 161 V N 0.752 120.596 119.914 -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 2.238 178.425 176.300 -0.187 0.000 1.134 162 R CA 1.682 57.700 56.100 -0.137 0.000 0.952 162 R CB -0.290 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 -0.271 0.000 2.156 163 L HA -0.076 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 1.076 55.727 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 0.927 121.179 120.500 -0.412 0.000 2.073 164 R HA -0.175 4.166 4.340 0.001 0.000 0.234 164 R C 1.886 178.043 176.300 -0.237 0.000 1.134 164 R CA 2.026 57.867 56.100 -0.432 0.000 0.952 164 R CB -0.286 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 -0.190 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 1.017 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 1.765 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 -1.220 113.331 114.554 -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 1.451 121.273 119.914 -0.153 0.000 2.287 168 V HA -0.170 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 1.633 63.922 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 -0.245 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 1.616 63.023 61.300 0.178 0.000 1.353 169 I CB -0.331 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 -0.961 120.441 121.223 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 0.263 121.714 121.300 0.252 0.000 2.363 171 W HA -0.104 4.556 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 58.440 57.345 0.160 0.000 1.260 171 W CB -0.826 28.715 29.460 0.136 0.000 1.131 171 W HN 0.090 nan 8.180 nan 0.000 0.530 172 A N -0.196 122.966 122.820 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 53.784 52.037 0.497 0.000 0.656 172 A CB -0.844 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 -2.289 118.521 120.570 0.399 0.000 2.500 173 I HA -0.184 3.987 4.170 0.001 0.000 0.252 173 I C 2.134 178.473 176.117 0.369 0.000 1.142 173 I CA 0.770 62.285 61.300 0.358 0.000 1.451 173 I CB -0.396 37.715 38.000 0.184 0.000 1.093 173 I HN 0.337 nan 8.210 nan 0.000 0.430 174 Y N 1.646 122.013 120.300 0.111 0.000 2.114 174 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 174 Y C -0.094 175.911 175.900 0.175 0.000 1.165 174 Y CA 1.798 59.937 58.100 0.064 0.000 1.148 174 Y CB -2.339 35.990 38.460 -0.219 0.000 0.972 174 Y HN 0.212 nan 8.280 nan 0.000 0.504 175 P HA -0.215 nan 4.420 nan 0.000 0.216 175 P C 1.291 178.761 177.300 0.284 0.000 1.150 175 P CA 1.744 64.978 63.100 0.224 0.000 0.837 175 P CB -0.310 31.338 31.700 -0.086 0.000 0.786 176 F N -0.293 119.835 119.950 0.295 0.000 2.146 176 F HA -0.059 4.468 4.527 0.000 0.000 0.298 176 F C 2.656 178.590 175.800 0.223 0.000 1.096 176 F CA 0.992 59.137 58.000 0.242 0.000 1.275 176 F CB -1.172 37.930 39.000 0.171 0.000 1.008 176 F HN -0.234 nan 8.300 nan 0.000 0.480 177 I N -1.654 119.151 120.570 0.391 0.000 2.286 177 I HA -0.308 3.862 4.170 0.001 0.000 0.248 177 I C 2.293 178.588 176.117 0.296 0.000 1.115 177 I CA 1.326 62.788 61.300 0.269 0.000 1.392 177 I CB -0.406 37.706 38.000 0.187 0.000 1.065 177 I HN 0.325 nan 8.210 nan 0.000 0.418 178 W N 1.027 122.441 121.300 0.190 0.000 2.381 178 W HA -0.218 4.443 4.660 0.001 0.000 0.301 178 W C 2.256 178.798 176.519 0.037 0.000 1.205 178 W CA 0.881 58.333 57.345 0.177 0.000 1.285 178 W CB -0.060 29.582 29.460 0.304 0.000 1.133 178 W HN 0.007 nan 8.180 nan 0.000 0.521 179 L N 0.507 121.988 121.223 0.430 0.000 2.141 179 L HA -0.088 4.252 4.340 0.001 0.000 0.209 179 L C 2.050 178.961 176.870 0.067 0.000 1.094 179 L CA 1.810 56.751 54.840 0.168 0.000 0.763 179 L CB -0.781 41.298 42.059 0.033 0.000 0.908 179 L HN 0.085 nan 8.230 nan 0.000 0.437 180 L N -1.719 119.565 121.223 0.102 0.000 2.375 180 L HA 0.194 4.535 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 55.115 54.840 0.065 0.000 0.830 180 L CB -0.738 41.385 42.059 0.107 0.000 0.959 180 L HN 0.314 nan 8.230 nan 0.000 0.457 181 G N -0.106 108.677 108.800 -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 -1.941 172.858 174.900 -0.169 0.000 1.386 181 G CA -0.700 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 -1.304 175.785 177.300 -0.353 0.000 1.154 182 P CA 1.766 64.741 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 64.458 63.100 -0.968 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 1.913 64.226 62.300 0.021 0.000 1.102 185 V CB -0.580 31.260 31.823 0.029 0.000 0.705 185 V HN 1.869 nan 8.190 nan 0.000 0.475 186 A N -0.970 121.811 122.820 -0.065 0.000 2.869 186 A HA -0.257 4.064 4.320 0.001 0.000 0.280 186 A C 1.193 178.758 177.584 -0.033 0.000 1.458 186 A CA 1.248 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 -0.850 120.362 121.223 -0.018 0.000 2.034 187 L HA 0.257 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 1.020 55.858 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 1.372 122.593 121.223 -0.002 0.000 2.416 188 L HA 0.135 4.475 4.340 0.001 0.000 0.272 188 L C 0.654 177.517 176.870 -0.013 0.000 1.161 188 L CA -0.442 54.397 54.840 -0.002 0.000 0.845 188 L CB 0.843 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 -1.814 172.876 174.700 -0.015 0.000 1.041 189 T CA -1.322 60.769 62.100 -0.015 0.000 1.033 189 T CB 0.713 69.574 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 1.129 64.235 63.100 0.010 0.000 0.853 190 P CB -0.247 31.475 31.700 0.036 0.000 0.788 191 T N -0.848 113.672 114.554 -0.056 0.000 2.708 191 T HA -0.100 4.250 4.350 0.001 0.000 0.266 191 T C 1.854 176.502 174.700 -0.085 0.000 1.037 191 T CA 1.285 63.324 62.100 -0.102 0.000 1.146 191 T CB -1.097 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 1.672 121.557 119.914 -0.048 0.000 2.343 192 V HA -0.179 3.942 4.120 0.001 0.000 0.247 192 V C 2.388 178.467 176.094 -0.025 0.000 1.051 192 V CA 1.884 64.163 62.300 -0.034 0.000 1.036 192 V CB -0.649 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 -0.176 120.215 120.400 -0.014 0.000 2.097 193 D HA -0.147 4.494 4.640 0.001 0.000 0.195 193 D C 2.052 178.356 176.300 0.007 0.000 0.989 193 D CA 1.304 55.311 54.000 0.012 0.000 0.827 193 D CB -0.082 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 -0.212 3.909 4.120 0.001 0.000 0.248 194 V C 2.418 178.476 176.094 -0.060 0.000 1.055 194 V CA 1.680 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 0.283 nan 8.190 nan 0.000 0.455 195 A N -0.109 122.667 122.820 -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 1.889 53.901 52.037 -0.041 0.000 0.624 195 A CB -0.550 18.421 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 4.178 4.340 0.001 0.000 0.208 196 L C 2.477 179.379 176.870 0.052 0.000 1.077 196 L CA 1.316 56.177 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 -1.015 119.581 120.570 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 0.641 61.978 61.300 0.061 0.000 1.425 197 I CB -0.044 38.063 38.000 0.180 0.000 1.079 197 I HN 0.019 nan 8.210 nan 0.000 0.425 198 V N 0.250 120.248 119.914 0.141 0.000 2.358 198 V HA -0.318 3.803 4.120 0.001 0.000 0.246 198 V C 2.252 178.377 176.094 0.051 0.000 1.047 198 V CA 1.926 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 4.331 4.550 0.001 0.000 0.284 199 Y C 2.213 178.121 175.900 0.014 0.000 1.143 199 Y CA 1.708 59.804 58.100 -0.007 0.000 1.135 199 Y CB -0.338 38.113 38.460 -0.014 0.000 0.980 199 Y HN 0.135 nan 8.280 nan 0.000 0.499 200 L N -0.027 121.166 121.223 -0.051 0.000 2.012 200 L HA -0.265 4.076 4.340 0.001 0.000 0.210 200 L C 2.158 179.025 176.870 -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 -0.051 120.409 120.400 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 0.148 121.339 121.223 -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 0.642 55.425 54.840 -0.095 0.000 0.747 202 L CB -0.262 41.719 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 2.084 64.294 62.300 -0.150 0.000 1.040 203 V CB -0.862 30.775 31.823 -0.310 0.000 0.671 203 V HN 0.641 nan 8.190 nan 0.000 0.455 204 T N -2.358 112.232 114.554 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 1.152 63.342 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 0.113 120.520 120.400 0.012 0.000 2.324 205 K HA 0.298 4.618 4.320 0.001 0.000 0.222 205 K C 2.240 178.873 176.600 0.055 0.000 1.107 205 K CA 0.458 56.728 56.287 -0.028 0.000 0.873 205 K CB 0.024 32.526 32.500 0.002 0.000 1.270 205 K HN 0.055 nan 8.250 nan 0.000 0.456 206 V N 1.343 121.280 119.914 0.039 0.000 2.453 206 V HA -0.098 4.022 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 31.001 31.823 -0.198 0.000 0.672 206 V HN 0.546 nan 8.190 nan 0.000 0.457 207 G N -0.746 108.066 108.800 0.019 0.000 2.418 207 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 207 G HA3 -0.297 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 0.901 46.075 45.100 0.123 0.000 0.771 207 G HN 0.476 nan 8.290 nan 0.000 0.545 208 F N 2.183 122.098 119.950 -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 1.889 59.812 58.000 -0.129 0.000 1.232 208 F CB -0.301 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 -0.408 108.388 108.800 -0.007 0.000 2.418 209 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 209 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 209 G C 1.747 176.650 174.900 0.005 0.000 1.158 209 G CA 0.862 45.713 45.100 -0.415 0.000 0.771 209 G HN 0.482 nan 8.290 nan 0.000 0.545 210 F N 0.488 120.606 119.950 0.279 0.000 2.171 210 F HA -0.003 4.524 4.527 0.001 0.000 0.300 210 F C 2.645 178.490 175.800 0.074 0.000 1.090 210 F CA 0.220 58.363 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 0.024 120.697 120.570 0.172 0.000 2.226 211 I HA -0.316 3.855 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 1.114 62.428 61.300 0.024 0.000 1.374 211 I CB -0.641 37.309 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 -0.154 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 1.298 53.272 52.037 -0.106 0.000 0.620 212 A CB -0.844 18.070 19.000 -0.143 0.000 0.822 212 A HN 0.364 nan 8.150 nan 0.000 0.443 213 L N -0.333 120.938 121.223 0.081 0.000 2.042 213 L HA -0.229 4.112 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 1.814 56.760 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 0.370 120.834 120.400 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 1.717 55.756 54.000 0.065 0.000 0.830 214 D CB 0.144 40.973 40.800 0.049 0.000 0.959 214 D HN 0.237 nan 8.370 nan 0.000 0.452 215 A N 0.699 123.524 122.820 0.009 0.000 1.908 215 A HA -0.003 4.318 4.320 0.001 0.000 0.218 215 A C 2.451 180.027 177.584 -0.013 0.000 1.181 215 A CA 2.661 54.689 52.037 -0.016 0.000 0.627 215 A CB -1.053 17.919 19.000 -0.047 0.000 0.818 215 A HN 0.353 nan 8.150 nan 0.000 0.445 216 A N -0.204 122.614 122.820 -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 2.169 54.214 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 1.051 nan 8.150 nan 0.000 0.443 217 A N -0.997 121.865 122.820 0.070 0.000 1.877 217 A HA -0.088 4.233 4.320 0.001 0.000 0.216 217 A C 2.318 179.925 177.584 0.038 0.000 1.186 217 A CA 2.319 54.396 52.037 0.066 0.000 0.620 217 A CB -1.374 17.672 19.000 0.075 0.000 0.822 217 A HN 0.422 nan 8.150 nan 0.000 0.443 218 T N -0.081 114.489 114.554 0.027 0.000 2.720 218 T HA 0.074 4.424 4.350 0.001 0.000 0.268 218 T C 1.428 176.133 174.700 0.008 0.000 1.037 218 T CA 1.227 63.335 62.100 0.014 0.000 1.144 218 T CB -1.363 67.509 68.868 0.007 0.000 0.864 218 T HN 0.645 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