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 3hjp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVEIGEKAPE IELVDTDLKK VKIPSDFKGK VVVLAFYPAA FTSVSTKEMS DATA SEQUENCE TFRDSMAKFN EVNAVVIGIS VDPPFSNKAF KEQNKINFTI VSDFNREAVK DATA SEQUENCE AYGVAGELPI LKGYVLAKRS VFVIDKNGIV RYKWVSEDPT KEPNYDEIKD DATA SEQUENCE VVTKLSLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 V N 0.988 120.856 119.914 -0.078 0.000 2.871 2 V HA 0.421 4.540 4.120 -0.002 0.000 0.283 2 V C -1.901 174.219 176.094 0.044 0.000 1.422 2 V CA -0.543 61.700 62.300 -0.095 0.000 0.943 2 V CB 2.125 33.791 31.823 -0.262 0.000 1.125 2 V HN 0.684 nan 8.190 nan 0.000 0.440 3 E N 2.717 122.935 120.200 0.031 0.000 2.416 3 E HA 0.663 5.012 4.350 -0.002 0.000 0.273 3 E C -0.682 175.953 176.600 0.059 0.000 0.935 3 E CA -0.807 55.623 56.400 0.049 0.000 0.784 3 E CB 1.696 31.402 29.700 0.010 0.000 1.301 3 E HN 0.519 nan 8.360 nan 0.000 0.454 4 I N 1.994 122.595 120.570 0.052 0.000 2.845 4 I HA 0.095 4.264 4.170 -0.002 0.000 0.296 4 I C 1.572 177.714 176.117 0.041 0.000 1.216 4 I CA 1.814 63.148 61.300 0.056 0.000 1.438 4 I CB -0.637 37.382 38.000 0.031 0.000 1.342 4 I HN 0.856 nan 8.210 nan 0.000 0.577 5 G N 5.148 113.978 108.800 0.049 0.000 2.234 5 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.235 5 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.235 5 G C 0.277 175.191 174.900 0.024 0.000 0.997 5 G CA -0.218 44.902 45.100 0.034 0.000 0.623 5 G HN 0.607 nan 8.290 nan 0.000 0.514 6 E N 0.865 121.077 120.200 0.020 0.000 2.318 6 E HA 0.485 4.834 4.350 -0.002 0.000 0.265 6 E C 0.124 176.725 176.600 0.001 0.000 1.069 6 E CA -0.600 55.799 56.400 -0.001 0.000 0.893 6 E CB 0.798 30.483 29.700 -0.025 0.000 1.076 6 E HN 0.283 nan 8.360 nan 0.000 0.414 7 K N 0.839 121.231 120.400 -0.014 0.000 2.326 7 K HA 0.251 4.570 4.320 -0.002 0.000 0.275 7 K C -0.393 176.184 176.600 -0.038 0.000 1.018 7 K CA -0.418 55.864 56.287 -0.008 0.000 0.962 7 K CB 0.874 33.368 32.500 -0.011 0.000 0.953 7 K HN 0.462 nan 8.250 nan 0.000 0.475 8 A N 4.787 127.603 122.820 -0.007 0.000 2.492 8 A HA 0.193 4.512 4.320 -0.002 0.000 0.254 8 A C -2.157 175.391 177.584 -0.061 0.000 1.091 8 A CA -1.220 50.801 52.037 -0.027 0.000 0.768 8 A CB -0.429 18.637 19.000 0.110 0.000 1.028 8 A HN 0.412 nan 8.150 nan 0.000 0.498 9 P HA 0.131 nan 4.420 nan 0.000 0.262 9 P C -0.241 177.077 177.300 0.030 0.000 1.199 9 P CA 0.189 63.203 63.100 -0.143 0.000 0.763 9 P CB 0.454 31.964 31.700 -0.317 0.000 0.790 10 E N 4.809 125.022 120.200 0.023 0.000 2.351 10 E HA 0.198 4.547 4.350 -0.002 0.000 0.266 10 E C -0.334 176.295 176.600 0.049 0.000 1.031 10 E CA 0.063 56.491 56.400 0.047 0.000 0.911 10 E CB -0.399 29.314 29.700 0.023 0.000 0.986 10 E HN 0.354 nan 8.360 nan 0.000 0.446 11 I N 0.617 121.226 120.570 0.065 0.000 2.828 11 I HA 0.586 4.755 4.170 -0.002 0.000 0.302 11 I C -0.665 175.461 176.117 0.015 0.000 1.101 11 I CA -1.104 60.218 61.300 0.037 0.000 1.031 11 I CB 2.241 40.274 38.000 0.055 0.000 1.231 11 I HN 0.442 nan 8.210 nan 0.000 0.427 12 E N 5.481 125.674 120.200 -0.012 0.000 2.216 12 E HA 0.681 5.030 4.350 -0.002 0.000 0.260 12 E C -1.998 174.573 176.600 -0.049 0.000 0.880 12 E CA -0.591 55.799 56.400 -0.016 0.000 0.765 12 E CB 1.957 31.649 29.700 -0.013 0.000 1.174 12 E HN 0.697 nan 8.360 nan 0.000 0.417 13 L N 3.252 124.450 121.223 -0.042 0.000 2.350 13 L HA 0.543 4.882 4.340 -0.002 0.000 0.260 13 L C -0.347 176.514 176.870 -0.015 0.000 1.015 13 L CA -1.433 53.366 54.840 -0.068 0.000 0.821 13 L CB 2.058 44.054 42.059 -0.105 0.000 1.370 13 L HN 0.412 nan 8.230 nan 0.000 0.416 14 V N -1.752 118.171 119.914 0.014 0.000 2.509 14 V HA 0.446 4.565 4.120 -0.002 0.000 0.284 14 V C -0.435 175.671 176.094 0.020 0.000 1.047 14 V CA -0.646 61.675 62.300 0.035 0.000 0.952 14 V CB 1.108 32.971 31.823 0.067 0.000 0.988 14 V HN 0.797 nan 8.190 nan 0.000 0.469 15 D N 2.773 123.182 120.400 0.016 0.000 2.478 15 D HA 0.159 4.797 4.640 -0.002 0.000 0.269 15 D C 1.452 177.751 176.300 -0.001 0.000 1.232 15 D CA 0.246 54.256 54.000 0.016 0.000 1.059 15 D CB 0.346 41.165 40.800 0.031 0.000 1.104 15 D HN 0.730 nan 8.370 nan 0.000 0.566 16 T N -3.573 110.987 114.554 0.009 0.000 2.946 16 T HA -0.169 4.180 4.350 -0.002 0.000 0.271 16 T C 0.640 175.342 174.700 0.003 0.000 1.104 16 T CA 1.148 63.251 62.100 0.005 0.000 1.114 16 T CB -0.295 68.588 68.868 0.026 0.000 0.867 16 T HN 0.353 nan 8.240 nan 0.000 0.513 17 D N 0.385 120.790 120.400 0.009 0.000 2.368 17 D HA 0.268 4.907 4.640 -0.002 0.000 0.218 17 D C 0.541 176.849 176.300 0.013 0.000 1.112 17 D CA -0.156 53.855 54.000 0.019 0.000 0.834 17 D CB 0.526 41.340 40.800 0.023 0.000 0.953 17 D HN 0.133 nan 8.370 nan 0.000 0.505 18 L N -0.234 120.983 121.223 -0.010 0.000 4.496 18 L HA -0.261 4.078 4.340 -0.002 0.000 0.419 18 L C 0.063 176.941 176.870 0.013 0.000 1.139 18 L CA 1.001 55.836 54.840 -0.009 0.000 0.975 18 L CB -1.871 40.190 42.059 0.003 0.000 2.099 18 L HN 0.036 nan 8.230 nan 0.000 0.818 19 K N 0.417 120.827 120.400 0.016 0.000 2.172 19 K HA 0.413 4.731 4.320 -0.002 0.000 0.276 19 K C 0.487 177.099 176.600 0.021 0.000 1.013 19 K CA -0.744 55.554 56.287 0.019 0.000 0.913 19 K CB 1.194 33.705 32.500 0.018 0.000 1.055 19 K HN 0.024 nan 8.250 nan 0.000 0.461 20 K N 1.686 122.096 120.400 0.017 0.000 2.350 20 K HA 0.174 4.493 4.320 -0.002 0.000 0.279 20 K C -0.562 176.047 176.600 0.014 0.000 1.027 20 K CA -0.244 56.052 56.287 0.015 0.000 0.969 20 K CB 0.880 33.386 32.500 0.010 0.000 0.954 20 K HN 0.221 nan 8.250 nan 0.000 0.474 21 V N 4.015 123.945 119.914 0.027 0.000 2.487 21 V HA 0.228 4.347 4.120 -0.002 0.000 0.298 21 V C -0.490 175.638 176.094 0.057 0.000 1.028 21 V CA -0.948 61.386 62.300 0.058 0.000 0.860 21 V CB 1.639 33.539 31.823 0.128 0.000 0.991 21 V HN 0.654 nan 8.190 nan 0.000 0.427 22 K N 5.867 126.288 120.400 0.036 0.000 2.281 22 K HA 0.637 4.956 4.320 -0.002 0.000 0.272 22 K C -1.024 175.653 176.600 0.128 0.000 1.048 22 K CA -0.267 56.043 56.287 0.039 0.000 0.898 22 K CB 1.449 33.940 32.500 -0.015 0.000 1.128 22 K HN 0.559 nan 8.250 nan 0.000 0.460 23 I N 4.782 125.445 120.570 0.155 0.000 2.404 23 I HA 0.237 4.406 4.170 -0.002 0.000 0.293 23 I C -1.547 174.654 176.117 0.140 0.000 0.992 23 I CA -2.251 59.175 61.300 0.210 0.000 1.149 23 I CB 1.833 39.882 38.000 0.083 0.000 1.315 23 I HN 0.396 nan 8.210 nan 0.000 0.446 24 P HA -0.021 nan 4.420 nan 0.000 0.255 24 P C 1.399 178.819 177.300 0.201 0.000 1.248 24 P CA 0.363 63.594 63.100 0.218 0.000 0.807 24 P CB 0.616 32.404 31.700 0.147 0.000 1.150 25 S N 2.082 117.842 115.700 0.100 0.000 2.435 25 S HA -0.235 4.234 4.470 -0.002 0.000 0.250 25 S C 1.473 176.033 174.600 -0.067 0.000 1.065 25 S CA 2.318 60.528 58.200 0.017 0.000 1.243 25 S CB -1.321 61.874 63.200 -0.007 0.000 1.158 25 S HN 0.087 nan 8.310 nan 0.000 0.430 26 D N 0.263 120.535 120.400 -0.214 0.000 2.411 26 D HA -0.018 4.621 4.640 -0.002 0.000 0.226 26 D C 0.283 176.098 176.300 -0.809 0.000 0.988 26 D CA 0.645 54.328 54.000 -0.529 0.000 0.938 26 D CB -0.388 39.971 40.800 -0.734 0.000 0.883 26 D HN 0.545 nan 8.370 nan 0.000 0.525 27 F N 0.306 120.248 119.950 -0.012 0.000 2.855 27 F HA 0.244 4.770 4.527 -0.002 0.000 0.317 27 F C 0.886 176.683 175.800 -0.006 0.000 1.169 27 F CA -0.729 57.263 58.000 -0.013 0.000 1.299 27 F CB 0.304 39.289 39.000 -0.025 0.000 0.962 27 F HN -0.440 nan 8.300 nan 0.000 0.506 28 K N 0.143 120.577 120.400 0.057 0.000 2.326 28 K HA 0.434 4.753 4.320 -0.002 0.000 0.275 28 K C 1.189 177.818 176.600 0.048 0.000 1.018 28 K CA 0.951 57.269 56.287 0.052 0.000 0.962 28 K CB 0.714 33.225 32.500 0.018 0.000 0.953 28 K HN 0.454 nan 8.250 nan 0.000 0.475 29 G N 2.167 110.998 108.800 0.051 0.000 2.213 29 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.236 29 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.236 29 G C -0.478 174.455 174.900 0.055 0.000 0.991 29 G CA 0.450 45.576 45.100 0.044 0.000 0.629 29 G HN 0.570 nan 8.290 nan 0.000 0.517 30 K N -0.053 120.393 120.400 0.076 0.000 2.435 30 K HA 0.762 5.081 4.320 -0.002 0.000 0.251 30 K C -0.576 176.065 176.600 0.067 0.000 0.954 30 K CA -1.002 55.331 56.287 0.077 0.000 0.820 30 K CB 2.837 35.395 32.500 0.095 0.000 1.292 30 K HN 0.172 nan 8.250 nan 0.000 0.436 31 V N 1.840 121.779 119.914 0.043 0.000 2.508 31 V HA 0.105 4.224 4.120 -0.002 0.000 0.281 31 V C -0.166 175.900 176.094 -0.047 0.000 1.041 31 V CA -0.601 61.710 62.300 0.017 0.000 1.016 31 V CB 1.108 32.948 31.823 0.028 0.000 0.984 31 V HN 0.555 nan 8.190 nan 0.000 0.478 32 V N 7.050 126.917 119.914 -0.079 0.000 2.459 32 V HA 0.561 4.679 4.120 -0.002 0.000 0.295 32 V C -0.348 175.614 176.094 -0.220 0.000 1.029 32 V CA -0.282 61.889 62.300 -0.215 0.000 0.874 32 V CB 2.087 33.744 31.823 -0.277 0.000 0.985 32 V HN 0.603 nan 8.190 nan 0.000 0.438 33 V N 8.204 127.899 119.914 -0.365 0.000 2.311 33 V HA 0.406 4.524 4.120 -0.002 0.000 0.275 33 V C -0.242 175.603 176.094 -0.414 0.000 1.022 33 V CA -0.564 61.514 62.300 -0.371 0.000 0.830 33 V CB 1.183 32.660 31.823 -0.577 0.000 1.012 33 V HN 0.688 nan 8.190 nan 0.000 0.452 34 L N 4.975 126.068 121.223 -0.216 0.000 2.283 34 L HA 0.592 4.931 4.340 -0.002 0.000 0.287 34 L C 0.669 177.474 176.870 -0.108 0.000 1.073 34 L CA 0.235 54.929 54.840 -0.244 0.000 0.822 34 L CB 1.172 43.116 42.059 -0.192 0.000 1.186 34 L HN 0.726 nan 8.230 nan 0.000 0.436 35 A N 5.253 127.932 122.820 -0.235 0.000 2.540 35 A HA 0.550 4.869 4.320 -0.002 0.000 0.340 35 A C -0.546 177.119 177.584 0.135 0.000 1.424 35 A CA -0.447 51.590 52.037 0.001 0.000 0.940 35 A CB -0.476 18.439 19.000 -0.142 0.000 1.149 35 A HN 0.432 nan 8.150 nan 0.000 0.505 36 F N 1.855 121.909 119.950 0.172 0.000 2.429 36 F HA 0.456 4.982 4.527 -0.002 0.000 0.348 36 F C 0.396 176.340 175.800 0.240 0.000 1.109 36 F CA 0.597 58.665 58.000 0.113 0.000 1.232 36 F CB 0.661 39.716 39.000 0.092 0.000 1.157 36 F HN 0.618 nan 8.300 nan 0.000 0.564 37 Y N 1.590 122.058 120.300 0.280 0.000 2.504 37 Y HA 0.513 5.062 4.550 -0.002 0.000 0.344 37 Y C -2.717 173.278 175.900 0.158 0.000 1.023 37 Y CA -3.064 55.166 58.100 0.218 0.000 1.020 37 Y CB 0.836 39.414 38.460 0.197 0.000 1.282 37 Y HN 0.240 nan 8.280 nan 0.000 0.454 38 P HA -0.078 nan 4.420 nan 0.000 0.213 38 P C -0.349 177.049 177.300 0.163 0.000 1.176 38 P CA 3.009 66.215 63.100 0.176 0.000 0.919 38 P CB 0.157 31.969 31.700 0.188 0.000 0.791 39 A N -2.783 120.183 122.820 0.243 0.000 2.589 39 A HA 0.687 5.006 4.320 -0.002 0.000 0.296 39 A C -1.074 176.539 177.584 0.048 0.000 1.062 39 A CA -0.318 51.819 52.037 0.166 0.000 0.686 39 A CB 0.839 19.925 19.000 0.143 0.000 1.282 39 A HN 0.177 nan 8.150 nan 0.000 0.404 40 A N 0.122 122.828 122.820 -0.190 0.000 2.332 40 A HA 0.698 5.017 4.320 -0.002 0.000 0.258 40 A C 0.141 177.332 177.584 -0.655 0.000 1.087 40 A CA 0.397 51.747 52.037 -1.146 0.000 0.802 40 A CB -0.744 17.405 19.000 -1.418 0.000 1.042 40 A HN 1.856 nan 8.150 nan 0.000 0.489 41 F N -1.091 118.538 119.950 -0.535 0.000 2.999 41 F HA -0.207 4.319 4.527 -0.001 0.000 0.291 41 F C 0.811 176.626 175.800 0.024 0.000 0.824 41 F CA 0.871 58.876 58.000 0.008 0.000 1.255 41 F CB -2.285 36.738 39.000 0.038 0.000 1.333 41 F HN 0.793 nan 8.300 nan 0.000 0.502 42 T N -3.320 111.299 114.554 0.109 0.000 2.861 42 T HA 0.536 4.885 4.350 -0.002 0.000 0.287 42 T C 0.938 175.714 174.700 0.126 0.000 1.003 42 T CA -0.219 61.950 62.100 0.115 0.000 0.977 42 T CB 1.946 70.866 68.868 0.088 0.000 0.996 42 T HN 0.195 nan 8.240 nan 0.000 0.448 43 S N 2.870 118.641 115.700 0.118 0.000 2.401 43 S HA -0.247 4.222 4.470 -0.002 0.000 0.236 43 S C 1.897 176.559 174.600 0.104 0.000 1.058 43 S CA 1.797 60.060 58.200 0.106 0.000 1.151 43 S CB -1.473 61.777 63.200 0.084 0.000 1.049 43 S HN 0.634 nan 8.310 nan 0.000 0.432 44 V N 2.113 122.090 119.914 0.105 0.000 2.233 44 V HA -0.181 3.937 4.120 -0.002 0.000 0.247 44 V C 2.937 179.109 176.094 0.130 0.000 1.050 44 V CA 2.238 64.608 62.300 0.116 0.000 1.010 44 V CB -1.442 30.458 31.823 0.128 0.000 0.637 44 V HN 0.591 nan 8.190 nan 0.000 0.444 45 S N -0.192 115.586 115.700 0.130 0.000 2.365 45 S HA -0.253 4.216 4.470 -0.002 0.000 0.225 45 S C 2.089 176.774 174.600 0.141 0.000 1.039 45 S CA 2.163 60.425 58.200 0.103 0.000 1.033 45 S CB -0.540 62.667 63.200 0.012 0.000 0.887 45 S HN 0.724 nan 8.310 nan 0.000 0.447 46 T N 1.680 116.358 114.554 0.207 0.000 2.652 46 T HA -0.162 4.186 4.350 -0.002 0.000 0.267 46 T C 1.842 176.593 174.700 0.085 0.000 1.039 46 T CA 1.608 63.840 62.100 0.221 0.000 1.153 46 T CB -0.299 68.690 68.868 0.202 0.000 0.863 46 T HN 0.400 nan 8.240 nan 0.000 0.428 47 K N 0.790 121.233 120.400 0.072 0.000 2.074 47 K HA -0.220 4.099 4.320 -0.002 0.000 0.209 47 K C 2.393 178.987 176.600 -0.011 0.000 1.048 47 K CA 1.886 58.185 56.287 0.019 0.000 0.926 47 K CB -0.117 32.405 32.500 0.036 0.000 0.713 47 K HN 0.478 nan 8.250 nan 0.000 0.444 48 E N -0.258 119.984 120.200 0.071 0.000 2.031 48 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 48 E C 2.007 178.654 176.600 0.079 0.000 0.994 48 E CA 1.321 57.779 56.400 0.098 0.000 0.800 48 E CB 0.034 29.875 29.700 0.234 0.000 0.752 48 E HN 0.217 nan 8.360 nan 0.000 0.447 49 M N 0.694 120.402 119.600 0.181 0.000 2.108 49 M HA -0.119 4.360 4.480 -0.002 0.000 0.261 49 M C 2.444 178.879 176.300 0.226 0.000 1.066 49 M CA 1.298 56.790 55.300 0.321 0.000 1.107 49 M CB -1.056 31.631 32.600 0.146 0.000 1.356 49 M HN 0.056 nan 8.290 nan 0.000 0.406 50 S N 0.241 115.958 115.700 0.028 0.000 2.383 50 S HA -0.119 4.349 4.470 -0.002 0.000 0.229 50 S C 1.963 176.534 174.600 -0.048 0.000 1.030 50 S CA 1.790 59.973 58.200 -0.027 0.000 1.002 50 S CB -0.475 62.683 63.200 -0.070 0.000 0.829 50 S HN 0.531 nan 8.310 nan 0.000 0.467 51 T N 1.681 116.125 114.554 -0.183 0.000 2.746 51 T HA -0.010 4.339 4.350 -0.002 0.000 0.267 51 T C 1.361 175.904 174.700 -0.261 0.000 1.039 51 T CA 1.104 62.957 62.100 -0.412 0.000 1.142 51 T CB -0.395 67.887 68.868 -0.977 0.000 0.866 51 T HN 0.310 nan 8.240 nan 0.000 0.444 52 F N 1.396 121.356 119.950 0.018 0.000 2.206 52 F HA 0.124 4.649 4.527 -0.002 0.000 0.298 52 F C 2.507 178.442 175.800 0.225 0.000 1.090 52 F CA 0.371 58.436 58.000 0.109 0.000 1.323 52 F CB -0.497 38.417 39.000 -0.144 0.000 1.028 52 F HN -0.001 nan 8.300 nan 0.000 0.492 53 R N 0.793 121.592 120.500 0.499 0.000 2.080 53 R HA -0.187 4.152 4.340 -0.002 0.000 0.236 53 R C 1.494 177.908 176.300 0.190 0.000 1.137 53 R CA 2.216 58.536 56.100 0.367 0.000 0.943 53 R CB -0.613 29.780 30.300 0.155 0.000 0.846 53 R HN 0.135 nan 8.270 nan 0.000 0.431 54 D N 0.029 120.482 120.400 0.089 0.000 2.351 54 D HA -0.079 4.560 4.640 -0.002 0.000 0.216 54 D C 1.093 177.409 176.300 0.028 0.000 0.968 54 D CA 1.368 55.382 54.000 0.023 0.000 0.899 54 D CB 0.169 40.942 40.800 -0.045 0.000 0.907 54 D HN 0.388 nan 8.370 nan 0.000 0.514 55 S N -1.040 114.713 115.700 0.090 0.000 2.650 55 S HA 0.152 4.621 4.470 -0.002 0.000 0.240 55 S C 1.487 176.166 174.600 0.132 0.000 1.007 55 S CA -0.421 57.800 58.200 0.035 0.000 0.984 55 S CB 0.184 63.346 63.200 -0.065 0.000 0.910 55 S HN 0.035 nan 8.310 nan 0.000 0.509 56 M N 2.024 121.769 119.600 0.242 0.000 2.195 56 M HA -0.098 4.381 4.480 -0.002 0.000 0.260 56 M C 2.116 178.524 176.300 0.179 0.000 1.066 56 M CA 1.874 57.350 55.300 0.293 0.000 1.089 56 M CB -0.404 32.341 32.600 0.241 0.000 1.377 56 M HN 0.558 nan 8.290 nan 0.000 0.411 57 A N 0.459 123.329 122.820 0.085 0.000 1.877 57 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 57 A C 2.055 179.646 177.584 0.012 0.000 1.186 57 A CA 1.982 54.045 52.037 0.043 0.000 0.620 57 A CB -0.585 18.423 19.000 0.014 0.000 0.822 57 A HN 0.584 nan 8.150 nan 0.000 0.443 58 K N -1.316 119.047 120.400 -0.061 0.000 2.063 58 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 58 K C 1.641 178.154 176.600 -0.145 0.000 1.048 58 K CA 1.685 57.877 56.287 -0.158 0.000 0.928 58 K CB -0.394 31.924 32.500 -0.303 0.000 0.713 58 K HN 0.456 nan 8.250 nan 0.000 0.442 59 F N 1.924 121.878 119.950 0.006 0.000 2.171 59 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 59 F C 2.055 177.853 175.800 -0.003 0.000 1.090 59 F CA 0.974 58.970 58.000 -0.007 0.000 1.293 59 F CB -0.465 38.522 39.000 -0.022 0.000 1.013 59 F HN 0.078 nan 8.300 nan 0.000 0.486 60 N N 0.342 119.150 118.700 0.179 0.000 2.142 60 N HA -0.151 4.587 4.740 -0.002 0.000 0.186 60 N C 1.790 177.343 175.510 0.072 0.000 1.023 60 N CA 1.172 54.289 53.050 0.111 0.000 0.852 60 N CB -0.477 38.062 38.487 0.087 0.000 0.998 60 N HN 0.401 nan 8.380 nan 0.000 0.424 61 E N 0.336 120.564 120.200 0.045 0.000 2.097 61 E HA -0.140 4.209 4.350 -0.002 0.000 0.196 61 E C 1.340 177.958 176.600 0.029 0.000 1.000 61 E CA 1.351 57.764 56.400 0.022 0.000 0.804 61 E CB 0.052 29.749 29.700 -0.005 0.000 0.740 61 E HN 0.292 nan 8.360 nan 0.000 0.454 62 V N -0.570 119.368 119.914 0.040 0.000 3.337 62 V HA 0.175 4.294 4.120 -0.002 0.000 0.343 62 V C 0.188 176.321 176.094 0.066 0.000 1.302 62 V CA 0.155 62.483 62.300 0.046 0.000 1.268 62 V CB -0.759 31.089 31.823 0.042 0.000 1.185 62 V HN 0.261 nan 8.190 nan 0.000 0.447 63 N N 0.691 119.432 118.700 0.068 0.000 2.714 63 N HA -0.202 4.537 4.740 -0.002 0.000 0.252 63 N C -0.232 175.322 175.510 0.073 0.000 1.014 63 N CA 0.990 54.081 53.050 0.067 0.000 0.735 63 N CB -1.171 37.347 38.487 0.053 0.000 0.924 63 N HN 1.189 nan 8.380 nan 0.000 0.540 64 A N -0.570 122.308 122.820 0.096 0.000 2.355 64 A HA 0.790 5.109 4.320 -0.002 0.000 0.324 64 A C -0.542 177.029 177.584 -0.023 0.000 1.117 64 A CA -0.358 51.714 52.037 0.058 0.000 0.785 64 A CB 2.230 21.318 19.000 0.147 0.000 1.254 64 A HN 0.506 nan 8.150 nan 0.000 0.453 65 V N 2.852 122.672 119.914 -0.157 0.000 2.588 65 V HA 0.561 4.680 4.120 -0.002 0.000 0.304 65 V C -0.805 174.988 176.094 -0.503 0.000 1.042 65 V CA -0.446 61.699 62.300 -0.257 0.000 0.877 65 V CB 1.897 33.626 31.823 -0.157 0.000 0.996 65 V HN 0.754 nan 8.190 nan 0.000 0.425 66 V N 7.960 127.484 119.914 -0.650 0.000 2.465 66 V HA 0.520 4.639 4.120 -0.002 0.000 0.279 66 V C -0.018 175.666 176.094 -0.683 0.000 1.045 66 V CA -0.276 61.481 62.300 -0.905 0.000 0.938 66 V CB 1.456 32.457 31.823 -1.370 0.000 0.986 66 V HN 0.673 nan 8.190 nan 0.000 0.467 67 I N 3.794 123.996 120.570 -0.613 0.000 2.447 67 I HA 0.529 4.698 4.170 -0.002 0.000 0.287 67 I C 0.644 176.564 176.117 -0.328 0.000 1.023 67 I CA -0.400 60.666 61.300 -0.390 0.000 1.083 67 I CB 1.950 39.686 38.000 -0.440 0.000 1.245 67 I HN 0.708 nan 8.210 nan 0.000 0.434 68 G N 7.021 115.784 108.800 -0.061 0.000 2.377 68 G HA2 0.759 4.718 3.960 -0.002 0.000 0.299 68 G HA3 0.759 4.718 3.960 -0.002 0.000 0.299 68 G C -0.685 174.205 174.900 -0.017 0.000 1.150 68 G CA -0.360 44.805 45.100 0.107 0.000 0.847 68 G HN 0.506 nan 8.290 nan 0.000 0.501 69 I N 1.134 121.589 120.570 -0.191 0.000 2.582 69 I HA 0.562 4.731 4.170 -0.002 0.000 0.292 69 I C -0.120 175.658 176.117 -0.564 0.000 1.066 69 I CA -0.718 60.317 61.300 -0.442 0.000 1.053 69 I CB 2.480 39.916 38.000 -0.940 0.000 1.241 69 I HN 0.669 nan 8.210 nan 0.000 0.421 70 S N 3.237 118.644 115.700 -0.488 0.000 2.588 70 S HA 0.356 4.825 4.470 -0.002 0.000 0.269 70 S C 0.086 174.564 174.600 -0.204 0.000 1.157 70 S CA -0.528 57.359 58.200 -0.521 0.000 0.824 70 S CB 1.723 64.308 63.200 -1.026 0.000 1.126 70 S HN 0.596 nan 8.310 nan 0.000 0.464 71 V N -1.512 118.331 119.914 -0.117 0.000 3.573 71 V HA 0.238 4.356 4.120 -0.002 0.000 0.270 71 V C 0.139 176.272 176.094 0.065 0.000 1.221 71 V CA 0.351 62.633 62.300 -0.029 0.000 1.163 71 V CB -1.224 30.549 31.823 -0.084 0.000 0.847 71 V HN 0.764 nan 8.190 nan 0.000 0.468 72 D N 2.560 122.993 120.400 0.054 0.000 2.399 72 D HA 0.234 4.873 4.640 -0.002 0.000 0.241 72 D C -2.434 173.941 176.300 0.125 0.000 1.133 72 D CA -0.902 53.171 54.000 0.123 0.000 0.890 72 D CB 0.800 41.660 40.800 0.100 0.000 1.201 72 D HN 0.277 nan 8.370 nan 0.000 0.432 73 P HA 0.039 nan 4.420 nan 0.000 0.269 73 P C -1.939 175.356 177.300 -0.008 0.000 1.217 73 P CA -0.874 62.270 63.100 0.073 0.000 0.783 73 P CB 0.069 31.867 31.700 0.164 0.000 0.898 74 P HA -0.166 nan 4.420 nan 0.000 0.215 74 P C 1.065 178.257 177.300 -0.180 0.000 1.153 74 P CA 1.576 64.516 63.100 -0.267 0.000 0.853 74 P CB -0.387 31.021 31.700 -0.487 0.000 0.788 75 F N -0.178 119.822 119.950 0.082 0.000 2.069 75 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 75 F C 2.474 178.361 175.800 0.144 0.000 1.113 75 F CA 1.389 59.443 58.000 0.090 0.000 1.214 75 F CB -1.584 37.453 39.000 0.062 0.000 0.978 75 F HN -0.142 nan 8.300 nan 0.000 0.474 76 S N -0.224 115.696 115.700 0.366 0.000 2.382 76 S HA -0.186 4.282 4.470 -0.002 0.000 0.228 76 S C 1.660 176.476 174.600 0.361 0.000 1.027 76 S CA 1.323 59.761 58.200 0.396 0.000 0.991 76 S CB -0.666 62.759 63.200 0.376 0.000 0.823 76 S HN 0.420 nan 8.310 nan 0.000 0.469 77 N N 0.642 119.482 118.700 0.233 0.000 2.244 77 N HA -0.072 4.666 4.740 -0.002 0.000 0.183 77 N C 1.859 177.490 175.510 0.202 0.000 1.016 77 N CA 0.718 53.898 53.050 0.216 0.000 0.866 77 N CB -0.004 38.585 38.487 0.171 0.000 0.980 77 N HN 0.337 nan 8.380 nan 0.000 0.430 78 K N 0.974 121.477 120.400 0.172 0.000 2.057 78 K HA -0.034 4.284 4.320 -0.002 0.000 0.206 78 K C 1.970 178.664 176.600 0.155 0.000 1.050 78 K CA 1.061 57.425 56.287 0.128 0.000 0.935 78 K CB -0.039 32.536 32.500 0.126 0.000 0.715 78 K HN 0.067 nan 8.250 nan 0.000 0.439 79 A N 0.633 123.610 122.820 0.262 0.000 1.933 79 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 79 A C 1.932 179.734 177.584 0.363 0.000 1.175 79 A CA 1.178 53.409 52.037 0.323 0.000 0.628 79 A CB -0.727 18.528 19.000 0.425 0.000 0.814 79 A HN 0.529 nan 8.150 nan 0.000 0.444 80 F N 0.533 120.532 119.950 0.081 0.000 2.234 80 F HA -0.029 4.497 4.527 -0.002 0.000 0.299 80 F C 2.034 177.718 175.800 -0.192 0.000 1.087 80 F CA 1.828 59.601 58.000 -0.379 0.000 1.340 80 F CB -0.102 38.384 39.000 -0.856 0.000 1.031 80 F HN 0.214 nan 8.300 nan 0.000 0.500 81 K N 0.381 120.661 120.400 -0.201 0.000 2.044 81 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 81 K C 1.966 178.414 176.600 -0.253 0.000 1.049 81 K CA 1.573 57.669 56.287 -0.317 0.000 0.945 81 K CB -0.190 32.211 32.500 -0.164 0.000 0.724 81 K HN 0.324 nan 8.250 nan 0.000 0.440 82 E N 0.631 120.765 120.200 -0.110 0.000 2.077 82 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 82 E C 2.049 178.604 176.600 -0.076 0.000 0.989 82 E CA 1.134 57.491 56.400 -0.072 0.000 0.800 82 E CB -0.037 29.662 29.700 -0.003 0.000 0.746 82 E HN 0.412 nan 8.360 nan 0.000 0.452 83 Q N 0.243 120.016 119.800 -0.044 0.000 2.500 83 Q HA -0.078 4.261 4.340 -0.002 0.000 0.213 83 Q C 0.471 176.410 176.000 -0.102 0.000 0.974 83 Q CA 0.766 56.558 55.803 -0.018 0.000 0.918 83 Q CB 0.022 28.830 28.738 0.116 0.000 0.980 83 Q HN 0.200 nan 8.270 nan 0.000 0.505 84 N N -0.412 118.151 118.700 -0.228 0.000 2.238 84 N HA 0.116 4.854 4.740 -0.002 0.000 0.235 84 N C -1.152 174.223 175.510 -0.225 0.000 1.209 84 N CA -0.156 52.740 53.050 -0.257 0.000 0.879 84 N CB 0.759 38.979 38.487 -0.445 0.000 1.136 84 N HN -0.052 nan 8.380 nan 0.000 0.517 85 K N 0.787 121.077 120.400 -0.183 0.000 3.156 85 K HA -0.201 4.118 4.320 -0.002 0.000 0.266 85 K C -0.797 175.681 176.600 -0.203 0.000 0.966 85 K CA 0.559 56.755 56.287 -0.152 0.000 0.719 85 K CB -1.567 30.874 32.500 -0.099 0.000 1.333 85 K HN 0.418 nan 8.250 nan 0.000 0.468 86 I N 1.399 121.780 120.570 -0.315 0.000 2.337 86 I HA 0.022 4.191 4.170 -0.002 0.000 0.291 86 I C 1.125 176.974 176.117 -0.448 0.000 1.046 86 I CA -0.301 60.698 61.300 -0.502 0.000 1.324 86 I CB 0.750 38.301 38.000 -0.748 0.000 1.409 86 I HN 0.176 nan 8.210 nan 0.000 0.494 87 N N 5.971 124.468 118.700 -0.338 0.000 2.280 87 N HA 0.087 4.826 4.740 -0.002 0.000 0.192 87 N C -0.068 175.384 175.510 -0.097 0.000 1.109 87 N CA 0.125 53.072 53.050 -0.172 0.000 0.855 87 N CB 0.262 38.717 38.487 -0.053 0.000 0.974 87 N HN 0.444 nan 8.380 nan 0.000 0.482 88 F N -0.128 119.801 119.950 -0.036 0.000 2.364 88 F HA 0.562 5.088 4.527 -0.002 0.000 0.316 88 F C 0.764 176.532 175.800 -0.054 0.000 1.133 88 F CA -1.039 56.927 58.000 -0.057 0.000 1.051 88 F CB -0.485 38.453 39.000 -0.103 0.000 1.342 88 F HN -0.370 nan 8.300 nan 0.000 0.507 89 T N 1.744 116.454 114.554 0.259 0.000 2.889 89 T HA 0.554 4.903 4.350 -0.002 0.000 0.291 89 T C -0.303 174.504 174.700 0.178 0.000 0.995 89 T CA -0.181 62.001 62.100 0.136 0.000 1.092 89 T CB 0.546 69.464 68.868 0.083 0.000 0.954 89 T HN 0.431 nan 8.240 nan 0.000 0.506 90 I N 3.367 124.000 120.570 0.104 0.000 2.468 90 I HA 0.350 4.519 4.170 -0.002 0.000 0.285 90 I C -0.026 176.125 176.117 0.058 0.000 1.039 90 I CA -1.074 60.304 61.300 0.130 0.000 1.074 90 I CB 1.708 39.821 38.000 0.188 0.000 1.228 90 I HN 0.393 nan 8.210 nan 0.000 0.436 91 V N 2.628 122.540 119.914 -0.003 0.000 2.837 91 V HA 0.668 4.787 4.120 -0.002 0.000 0.310 91 V C 0.178 176.244 176.094 -0.046 0.000 1.059 91 V CA -0.520 61.759 62.300 -0.036 0.000 1.004 91 V CB 1.729 33.500 31.823 -0.087 0.000 1.045 91 V HN 0.757 nan 8.190 nan 0.000 0.465 92 S N 0.836 116.525 115.700 -0.018 0.000 2.474 92 S HA 0.358 4.827 4.470 -0.002 0.000 0.321 92 S C -0.384 174.192 174.600 -0.040 0.000 1.080 92 S CA -0.429 57.783 58.200 0.019 0.000 1.106 92 S CB 0.893 64.170 63.200 0.129 0.000 0.984 92 S HN 0.964 nan 8.310 nan 0.000 0.464 93 D N 4.651 124.999 120.400 -0.086 0.000 2.943 93 D HA 0.190 4.829 4.640 -0.002 0.000 0.249 93 D C 0.982 177.212 176.300 -0.117 0.000 1.231 93 D CA -0.956 52.947 54.000 -0.161 0.000 0.979 93 D CB -0.717 40.027 40.800 -0.094 0.000 1.053 93 D HN 0.639 nan 8.370 nan 0.000 0.504 94 F N -0.556 119.372 119.950 -0.037 0.000 2.494 94 F HA 0.102 4.628 4.527 -0.001 0.000 0.298 94 F C 0.988 176.777 175.800 -0.019 0.000 1.106 94 F CA 0.294 58.282 58.000 -0.022 0.000 1.452 94 F CB -0.375 38.620 39.000 -0.008 0.000 1.085 94 F HN 0.007 nan 8.300 nan 0.000 0.569 95 N N 0.674 119.276 118.700 -0.163 0.000 2.200 95 N HA 0.065 4.804 4.740 -0.002 0.000 0.224 95 N C -0.130 175.332 175.510 -0.081 0.000 1.179 95 N CA 0.014 53.026 53.050 -0.064 0.000 0.877 95 N CB 0.207 38.623 38.487 -0.118 0.000 1.072 95 N HN 0.104 nan 8.380 nan 0.000 0.519 96 R N 0.170 120.615 120.500 -0.092 0.000 3.770 96 R HA -0.175 4.164 4.340 -0.002 0.000 0.305 96 R C 0.531 176.796 176.300 -0.060 0.000 1.184 96 R CA 0.525 56.582 56.100 -0.072 0.000 0.823 96 R CB -2.321 27.937 30.300 -0.071 0.000 1.285 96 R HN 0.432 nan 8.270 nan 0.000 0.499 97 E N 0.425 120.573 120.200 -0.085 0.000 2.028 97 E HA -0.061 4.287 4.350 -0.002 0.000 0.191 97 E C 1.982 178.582 176.600 0.001 0.000 0.988 97 E CA 1.593 57.957 56.400 -0.060 0.000 0.799 97 E CB -0.032 29.607 29.700 -0.101 0.000 0.755 97 E HN 0.516 nan 8.360 nan 0.000 0.447 98 A N 1.585 124.423 122.820 0.030 0.000 1.929 98 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 98 A C 2.564 180.283 177.584 0.226 0.000 1.176 98 A CA 1.503 53.638 52.037 0.163 0.000 0.628 98 A CB -0.715 18.352 19.000 0.112 0.000 0.816 98 A HN 0.201 nan 8.150 nan 0.000 0.444 99 V N -1.936 118.053 119.914 0.125 0.000 2.515 99 V HA -0.191 3.928 4.120 -0.002 0.000 0.250 99 V C 1.980 178.032 176.094 -0.070 0.000 1.058 99 V CA 2.186 64.461 62.300 -0.042 0.000 1.064 99 V CB -0.819 30.980 31.823 -0.040 0.000 0.675 99 V HN 0.474 nan 8.190 nan 0.000 0.461 100 K N 1.209 121.593 120.400 -0.027 0.000 1.980 100 K HA 0.130 4.449 4.320 -0.002 0.000 0.208 100 K C 2.575 179.150 176.600 -0.041 0.000 1.043 100 K CA 1.400 57.663 56.287 -0.041 0.000 0.938 100 K CB -0.723 31.754 32.500 -0.038 0.000 0.724 100 K HN 0.480 nan 8.250 nan 0.000 0.438 101 A N 0.991 123.805 122.820 -0.009 0.000 1.896 101 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 101 A C 1.803 179.280 177.584 -0.178 0.000 1.206 101 A CA 1.815 53.816 52.037 -0.059 0.000 0.647 101 A CB -1.047 17.961 19.000 0.014 0.000 0.828 101 A HN 0.383 nan 8.150 nan 0.000 0.455 102 Y N -0.296 119.868 120.300 -0.227 0.000 2.529 102 Y HA 0.326 4.875 4.550 -0.002 0.000 0.290 102 Y C 1.785 177.540 175.900 -0.241 0.000 1.177 102 Y CA 0.000 57.873 58.100 -0.379 0.000 1.305 102 Y CB -0.634 37.383 38.460 -0.740 0.000 1.047 102 Y HN 0.489 nan 8.280 nan 0.000 0.522 103 G N 0.857 109.606 108.800 -0.086 0.000 2.366 103 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.299 103 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.299 103 G C 0.346 175.207 174.900 -0.065 0.000 1.020 103 G CA 0.707 45.767 45.100 -0.067 0.000 1.026 103 G HN 0.626 nan 8.290 nan 0.000 0.512 104 V N -3.693 116.142 119.914 -0.132 0.000 3.078 104 V HA 0.795 4.914 4.120 -0.002 0.000 0.344 104 V C 1.067 177.075 176.094 -0.144 0.000 1.409 104 V CA 0.103 62.308 62.300 -0.159 0.000 1.146 104 V CB 0.001 31.654 31.823 -0.283 0.000 1.126 104 V HN 1.557 nan 8.190 nan 0.000 0.513 105 A N 0.414 123.168 122.820 -0.109 0.000 2.425 105 A HA 0.835 5.154 4.320 -0.002 0.000 0.249 105 A C 0.690 178.233 177.584 -0.069 0.000 1.084 105 A CA 0.788 52.773 52.037 -0.086 0.000 0.781 105 A CB 0.332 19.287 19.000 -0.074 0.000 1.019 105 A HN 1.229 nan 8.150 nan 0.000 0.490 106 G N 0.117 108.882 108.800 -0.058 0.000 2.731 106 G HA2 0.615 4.574 3.960 -0.002 0.000 0.309 106 G HA3 0.615 4.574 3.960 -0.002 0.000 0.309 106 G C -1.282 173.605 174.900 -0.022 0.000 1.273 106 G CA -0.404 44.673 45.100 -0.037 0.000 0.798 106 G HN 0.741 nan 8.290 nan 0.000 0.509 107 E N -1.082 119.121 120.200 0.005 0.000 2.390 107 E HA 0.398 4.747 4.350 -0.002 0.000 0.280 107 E C -1.367 175.267 176.600 0.056 0.000 0.992 107 E CA -0.634 55.788 56.400 0.036 0.000 0.790 107 E CB 2.758 32.476 29.700 0.030 0.000 1.248 107 E HN 0.293 nan 8.360 nan 0.000 0.447 108 L N 3.255 124.533 121.223 0.092 0.000 2.295 108 L HA 0.301 4.640 4.340 -0.002 0.000 0.285 108 L C -1.792 175.115 176.870 0.062 0.000 1.035 108 L CA -1.817 53.071 54.840 0.079 0.000 0.806 108 L CB 1.259 43.378 42.059 0.100 0.000 1.214 108 L HN 0.365 nan 8.230 nan 0.000 0.426 109 P HA -0.171 nan 4.420 nan 0.000 0.216 109 P C 1.544 178.865 177.300 0.035 0.000 1.150 109 P CA 1.263 64.384 63.100 0.035 0.000 0.837 109 P CB 0.112 31.828 31.700 0.026 0.000 0.786 110 I N -4.398 116.194 120.570 0.037 0.000 2.916 110 I HA -0.012 4.157 4.170 -0.002 0.000 0.267 110 I C 0.644 176.778 176.117 0.028 0.000 1.263 110 I CA 1.054 62.371 61.300 0.029 0.000 1.471 110 I CB -0.388 37.628 38.000 0.028 0.000 1.089 110 I HN -0.161 nan 8.210 nan 0.000 0.468 111 L N 2.018 123.268 121.223 0.044 0.000 2.514 111 L HA 0.461 4.800 4.340 -0.002 0.000 0.257 111 L C -0.611 176.310 176.870 0.085 0.000 1.101 111 L CA -0.593 54.276 54.840 0.048 0.000 0.911 111 L CB 0.820 42.895 42.059 0.027 0.000 1.162 111 L HN 0.010 nan 8.230 nan 0.000 0.477 112 K N 2.523 122.961 120.400 0.064 0.000 2.350 112 K HA 0.568 4.887 4.320 -0.002 0.000 0.279 112 K C 1.077 177.728 176.600 0.086 0.000 1.027 112 K CA 0.607 56.934 56.287 0.066 0.000 0.969 112 K CB 0.650 33.176 32.500 0.043 0.000 0.954 112 K HN 0.791 nan 8.250 nan 0.000 0.474 113 G N 2.121 110.973 108.800 0.086 0.000 2.217 113 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.246 113 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.246 113 G C -0.574 174.404 174.900 0.130 0.000 0.990 113 G CA -0.162 44.990 45.100 0.087 0.000 0.627 113 G HN 0.614 nan 8.290 nan 0.000 0.522 114 Y N 2.152 122.464 120.300 0.020 0.000 2.477 114 Y HA 0.548 5.097 4.550 -0.002 0.000 0.349 114 Y C 0.385 176.298 175.900 0.022 0.000 0.977 114 Y CA -0.899 57.215 58.100 0.024 0.000 1.214 114 Y CB 1.126 39.603 38.460 0.028 0.000 1.124 114 Y HN 0.127 nan 8.280 nan 0.000 0.521 115 V N 8.668 128.367 119.914 -0.358 0.000 2.372 115 V HA 0.167 4.286 4.120 -0.002 0.000 0.261 115 V C -0.211 175.630 176.094 -0.422 0.000 1.055 115 V CA -0.334 61.793 62.300 -0.288 0.000 0.930 115 V CB -0.592 31.124 31.823 -0.177 0.000 1.031 115 V HN 0.619 nan 8.190 nan 0.000 0.479 116 L N 3.739 124.809 121.223 -0.255 0.000 2.235 116 L HA 1.061 5.400 4.340 -0.002 0.000 0.260 116 L C 0.181 177.012 176.870 -0.066 0.000 1.025 116 L CA -1.411 53.328 54.840 -0.168 0.000 0.836 116 L CB 0.794 42.844 42.059 -0.016 0.000 1.395 116 L HN 0.433 nan 8.230 nan 0.000 0.443 117 A N -0.222 122.586 122.820 -0.020 0.000 2.304 117 A HA 0.623 4.942 4.320 -0.002 0.000 0.271 117 A C -0.133 177.469 177.584 0.031 0.000 1.091 117 A CA -0.530 51.510 52.037 0.005 0.000 0.812 117 A CB 0.060 19.125 19.000 0.107 0.000 1.056 117 A HN 0.699 nan 8.150 nan 0.000 0.489 118 K N 1.023 121.421 120.400 -0.002 0.000 2.201 118 K HA 0.249 4.568 4.320 -0.002 0.000 0.278 118 K C 0.023 176.668 176.600 0.075 0.000 1.027 118 K CA -0.525 55.766 56.287 0.008 0.000 0.909 118 K CB 1.325 33.786 32.500 -0.064 0.000 1.062 118 K HN 0.688 nan 8.250 nan 0.000 0.465 119 R N 2.492 123.074 120.500 0.138 0.000 2.638 119 R HA -0.054 4.285 4.340 -0.002 0.000 0.351 119 R C -0.767 175.693 176.300 0.267 0.000 0.871 119 R CA 0.527 56.797 56.100 0.282 0.000 1.091 119 R CB -0.212 30.291 30.300 0.338 0.000 0.900 119 R HN 0.772 nan 8.270 nan 0.000 0.405 120 S N 1.719 117.650 115.700 0.385 0.000 2.588 120 S HA 0.598 5.067 4.470 -0.002 0.000 0.275 120 S C -0.839 174.074 174.600 0.521 0.000 1.130 120 S CA -1.059 57.351 58.200 0.350 0.000 0.855 120 S CB 2.221 65.466 63.200 0.076 0.000 1.116 120 S HN 0.201 nan 8.310 nan 0.000 0.472 121 V N 1.433 121.607 119.914 0.432 0.000 2.769 121 V HA 0.712 4.831 4.120 -0.002 0.000 0.312 121 V C -1.557 174.603 176.094 0.111 0.000 1.061 121 V CA -0.602 61.904 62.300 0.344 0.000 0.931 121 V CB 1.455 33.473 31.823 0.326 0.000 1.010 121 V HN 0.901 nan 8.190 nan 0.000 0.433 122 F N 1.966 122.087 119.950 0.285 0.000 2.617 122 F HA 0.548 5.074 4.527 -0.002 0.000 0.325 122 F C -0.325 175.572 175.800 0.163 0.000 1.179 122 F CA -0.665 57.506 58.000 0.286 0.000 0.965 122 F CB 2.108 41.304 39.000 0.327 0.000 1.232 122 F HN 0.165 nan 8.300 nan 0.000 0.461 123 V N 5.416 125.539 119.914 0.349 0.000 2.370 123 V HA 0.409 4.528 4.120 -0.002 0.000 0.279 123 V C 0.014 176.223 176.094 0.192 0.000 1.029 123 V CA -0.635 61.768 62.300 0.172 0.000 0.870 123 V CB 1.135 33.006 31.823 0.081 0.000 0.984 123 V HN 0.394 nan 8.190 nan 0.000 0.451 124 I N 4.531 125.176 120.570 0.124 0.000 2.353 124 I HA 0.369 4.538 4.170 -0.002 0.000 0.293 124 I C 0.333 176.499 176.117 0.081 0.000 0.992 124 I CA -0.655 60.715 61.300 0.118 0.000 1.268 124 I CB 1.394 39.454 38.000 0.100 0.000 1.387 124 I HN 0.729 nan 8.210 nan 0.000 0.478 125 D N 5.785 126.235 120.400 0.084 0.000 2.414 125 D HA 0.111 4.750 4.640 -0.002 0.000 0.259 125 D C 0.719 177.056 176.300 0.061 0.000 1.269 125 D CA -0.389 53.651 54.000 0.067 0.000 1.028 125 D CB 0.761 41.600 40.800 0.065 0.000 1.093 125 D HN 0.391 nan 8.370 nan 0.000 0.545 126 K N -0.977 119.455 120.400 0.054 0.000 2.360 126 K HA -0.074 4.245 4.320 -0.002 0.000 0.201 126 K C 0.634 177.265 176.600 0.051 0.000 1.046 126 K CA 0.924 57.243 56.287 0.053 0.000 0.940 126 K CB -0.250 32.277 32.500 0.045 0.000 0.748 126 K HN 0.334 nan 8.250 nan 0.000 0.465 127 N N -0.315 118.414 118.700 0.049 0.000 2.235 127 N HA 0.046 4.785 4.740 -0.002 0.000 0.209 127 N C 0.582 176.119 175.510 0.046 0.000 1.122 127 N CA 0.723 53.799 53.050 0.043 0.000 0.845 127 N CB 1.497 40.005 38.487 0.035 0.000 1.004 127 N HN 0.326 nan 8.380 nan 0.000 0.499 128 G N 1.032 109.868 108.800 0.059 0.000 2.143 128 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.249 128 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.249 128 G C -0.230 174.706 174.900 0.060 0.000 0.981 128 G CA -0.219 44.918 45.100 0.063 0.000 0.665 128 G HN 0.216 nan 8.290 nan 0.000 0.528 129 I N 1.045 121.652 120.570 0.062 0.000 2.336 129 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 129 I C 0.912 177.085 176.117 0.094 0.000 0.991 129 I CA -0.886 60.451 61.300 0.063 0.000 1.227 129 I CB 1.850 39.882 38.000 0.052 0.000 1.366 129 I HN -0.049 nan 8.210 nan 0.000 0.466 130 V N 8.146 128.124 119.914 0.107 0.000 2.493 130 V HA 0.063 4.181 4.120 -0.002 0.000 0.292 130 V C 1.356 177.546 176.094 0.159 0.000 1.016 130 V CA 0.184 62.588 62.300 0.173 0.000 1.097 130 V CB -0.133 31.809 31.823 0.198 0.000 0.947 130 V HN 0.660 nan 8.190 nan 0.000 0.479 131 R N 3.442 124.053 120.500 0.186 0.000 2.344 131 R HA 0.222 4.561 4.340 -0.002 0.000 0.209 131 R C -0.216 176.221 176.300 0.230 0.000 0.886 131 R CA 0.228 56.428 56.100 0.168 0.000 1.040 131 R CB 0.569 30.955 30.300 0.144 0.000 1.114 131 R HN 0.701 nan 8.270 nan 0.000 0.547 132 Y N 0.594 120.957 120.300 0.105 0.000 2.504 132 Y HA 0.452 5.001 4.550 -0.002 0.000 0.344 132 Y C -1.333 174.605 175.900 0.063 0.000 1.023 132 Y CA -1.048 57.099 58.100 0.079 0.000 1.020 132 Y CB 2.053 40.554 38.460 0.069 0.000 1.282 132 Y HN -0.252 nan 8.280 nan 0.000 0.454 133 K N 5.006 125.213 120.400 -0.322 0.000 2.525 133 K HA 0.416 4.735 4.320 -0.002 0.000 0.254 133 K C -2.588 173.765 176.600 -0.413 0.000 0.934 133 K CA -0.575 55.501 56.287 -0.352 0.000 0.802 133 K CB 1.696 34.045 32.500 -0.252 0.000 1.295 133 K HN 0.734 nan 8.250 nan 0.000 0.433 134 W N 4.988 126.006 121.300 -0.470 0.000 3.132 134 W HA 0.504 5.163 4.660 -0.002 0.000 0.337 134 W C -2.146 174.230 176.519 -0.238 0.000 1.082 134 W CA -0.389 56.788 57.345 -0.280 0.000 1.242 134 W CB 1.444 30.880 29.460 -0.040 0.000 1.354 134 W HN 0.233 nan 8.180 nan 0.000 0.461 135 V N 5.207 124.532 119.914 -0.982 0.000 2.577 135 V HA 0.566 4.685 4.120 -0.002 0.000 0.303 135 V C -0.612 174.838 176.094 -1.073 0.000 1.042 135 V CA -0.817 60.954 62.300 -0.882 0.000 0.872 135 V CB 1.641 33.194 31.823 -0.450 0.000 0.998 135 V HN 0.460 nan 8.190 nan 0.000 0.423 136 S N 2.597 117.693 115.700 -1.008 0.000 2.552 136 S HA 0.439 4.907 4.470 -0.002 0.000 0.314 136 S C 0.456 174.892 174.600 -0.273 0.000 1.099 136 S CA -0.560 57.274 58.200 -0.610 0.000 1.070 136 S CB 1.573 64.487 63.200 -0.476 0.000 0.998 136 S HN 0.810 nan 8.310 nan 0.000 0.474 137 E N 2.161 122.251 120.200 -0.183 0.000 2.489 137 E HA 0.041 4.390 4.350 -0.002 0.000 0.193 137 E C -0.442 176.133 176.600 -0.041 0.000 1.057 137 E CA 0.088 56.430 56.400 -0.097 0.000 0.866 137 E CB 0.279 29.926 29.700 -0.089 0.000 0.916 137 E HN 0.567 nan 8.360 nan 0.000 0.500 138 D N 1.142 121.524 120.400 -0.030 0.000 2.313 138 D HA 0.035 4.674 4.640 -0.002 0.000 0.239 138 D C -1.562 174.769 176.300 0.050 0.000 1.142 138 D CA -2.541 51.469 54.000 0.018 0.000 0.847 138 D CB 1.355 42.172 40.800 0.028 0.000 1.082 138 D HN -0.112 nan 8.370 nan 0.000 0.480 139 P HA -0.078 nan 4.420 nan 0.000 0.230 139 P C 1.149 178.525 177.300 0.127 0.000 1.158 139 P CA 0.547 63.711 63.100 0.105 0.000 0.769 139 P CB 0.383 32.143 31.700 0.100 0.000 0.807 140 T N -0.635 113.981 114.554 0.104 0.000 3.035 140 T HA 0.011 4.360 4.350 -0.002 0.000 0.268 140 T C 0.833 175.610 174.700 0.129 0.000 1.109 140 T CA 0.641 62.804 62.100 0.105 0.000 1.119 140 T CB -0.232 68.684 68.868 0.079 0.000 0.900 140 T HN 0.213 nan 8.240 nan 0.000 0.503 141 K N 2.249 122.745 120.400 0.160 0.000 2.205 141 K HA 0.315 4.634 4.320 -0.002 0.000 0.279 141 K C -0.207 176.569 176.600 0.293 0.000 1.027 141 K CA -0.155 56.261 56.287 0.215 0.000 0.932 141 K CB 1.259 33.906 32.500 0.245 0.000 1.032 141 K HN 0.301 nan 8.250 nan 0.000 0.466 142 E N 3.578 123.884 120.200 0.177 0.000 2.204 142 E HA 0.233 4.582 4.350 -0.002 0.000 0.276 142 E C -2.146 174.228 176.600 -0.377 0.000 0.974 142 E CA -2.078 54.333 56.400 0.018 0.000 0.815 142 E CB 1.160 30.906 29.700 0.077 0.000 1.119 142 E HN 0.387 nan 8.360 nan 0.000 0.393 143 P HA -0.059 nan 4.420 nan 0.000 0.271 143 P C -0.363 176.173 177.300 -1.273 0.000 1.233 143 P CA -0.265 61.779 63.100 -1.760 0.000 0.789 143 P CB 0.530 31.323 31.700 -1.511 0.000 0.951 144 N N 0.662 118.782 118.700 -0.968 0.000 3.050 144 N HA -0.006 4.733 4.740 -0.002 0.000 0.289 144 N C 0.963 176.225 175.510 -0.415 0.000 1.209 144 N CA -0.039 52.711 53.050 -0.501 0.000 1.154 144 N CB -0.876 37.454 38.487 -0.261 0.000 1.444 144 N HN 0.263 nan 8.380 nan 0.000 0.529 145 Y N 0.463 120.624 120.300 -0.232 0.000 2.132 145 Y HA -0.298 4.251 4.550 -0.002 0.000 0.280 145 Y C 1.867 177.696 175.900 -0.118 0.000 1.193 145 Y CA 1.496 59.487 58.100 -0.182 0.000 1.157 145 Y CB -0.006 38.312 38.460 -0.237 0.000 0.966 145 Y HN 0.367 nan 8.280 nan 0.000 0.511 146 D N -0.297 120.117 120.400 0.023 0.000 2.117 146 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 146 D C 2.041 178.319 176.300 -0.037 0.000 0.982 146 D CA 1.276 55.268 54.000 -0.013 0.000 0.828 146 D CB -0.411 40.381 40.800 -0.013 0.000 0.967 146 D HN 0.495 nan 8.370 nan 0.000 0.464 147 E N 0.660 120.832 120.200 -0.047 0.000 2.033 147 E HA -0.188 4.161 4.350 -0.002 0.000 0.199 147 E C 2.312 178.852 176.600 -0.100 0.000 1.011 147 E CA 0.994 57.377 56.400 -0.028 0.000 0.815 147 E CB -0.192 29.523 29.700 0.026 0.000 0.755 147 E HN 0.199 nan 8.360 nan 0.000 0.451 148 I N 0.830 121.281 120.570 -0.198 0.000 2.185 148 I HA -0.361 3.807 4.170 -0.002 0.000 0.246 148 I C 2.489 178.554 176.117 -0.086 0.000 1.088 148 I CA 1.538 62.664 61.300 -0.289 0.000 1.347 148 I CB -0.342 37.565 38.000 -0.155 0.000 1.041 148 I HN 0.157 nan 8.210 nan 0.000 0.415 149 K N 0.475 120.858 120.400 -0.030 0.000 2.025 149 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 149 K C 1.773 178.340 176.600 -0.055 0.000 1.049 149 K CA 1.598 57.847 56.287 -0.063 0.000 0.933 149 K CB -0.272 32.142 32.500 -0.144 0.000 0.714 149 K HN 0.311 nan 8.250 nan 0.000 0.438 150 D N 0.860 121.231 120.400 -0.049 0.000 2.106 150 D HA -0.161 4.477 4.640 -0.002 0.000 0.191 150 D C 2.101 178.394 176.300 -0.012 0.000 0.997 150 D CA 1.177 55.160 54.000 -0.027 0.000 0.834 150 D CB -0.495 40.298 40.800 -0.012 0.000 0.956 150 D HN -0.060 nan 8.370 nan 0.000 0.448 151 V N 1.151 121.052 119.914 -0.021 0.000 2.252 151 V HA -0.243 3.876 4.120 -0.002 0.000 0.249 151 V C 2.786 178.883 176.094 0.006 0.000 1.056 151 V CA 1.266 63.564 62.300 -0.004 0.000 1.022 151 V CB -0.620 31.172 31.823 -0.051 0.000 0.641 151 V HN 0.048 nan 8.190 nan 0.000 0.445 152 V N -0.289 119.625 119.914 0.001 0.000 2.324 152 V HA -0.319 3.800 4.120 -0.002 0.000 0.250 152 V C 2.557 178.678 176.094 0.045 0.000 1.060 152 V CA 2.729 65.059 62.300 0.050 0.000 1.042 152 V CB -1.049 30.866 31.823 0.153 0.000 0.650 152 V HN 0.628 nan 8.190 nan 0.000 0.450 153 T N -0.507 114.060 114.554 0.021 0.000 2.708 153 T HA -0.244 4.105 4.350 -0.002 0.000 0.266 153 T C 1.967 176.677 174.700 0.017 0.000 1.037 153 T CA 1.923 64.029 62.100 0.010 0.000 1.146 153 T CB -0.229 68.632 68.868 -0.013 0.000 0.865 153 T HN 0.519 nan 8.240 nan 0.000 0.435 154 K N 0.828 121.239 120.400 0.018 0.000 2.032 154 K HA -0.067 4.252 4.320 -0.002 0.000 0.209 154 K C 2.258 178.877 176.600 0.030 0.000 1.048 154 K CA 1.261 57.563 56.287 0.024 0.000 0.927 154 K CB -0.360 32.157 32.500 0.029 0.000 0.712 154 K HN 0.301 nan 8.250 nan 0.000 0.441 155 L N 1.320 122.565 121.223 0.037 0.000 2.083 155 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 155 L C 2.550 179.443 176.870 0.039 0.000 1.083 155 L CA 1.517 56.382 54.840 0.042 0.000 0.752 155 L CB -0.480 41.609 42.059 0.049 0.000 0.899 155 L HN 0.369 nan 8.230 nan 0.000 0.433 156 S N -0.570 115.153 115.700 0.037 0.000 2.515 156 S HA -0.032 4.437 4.470 -0.002 0.000 0.231 156 S C 1.577 176.194 174.600 0.029 0.000 0.987 156 S CA 0.396 58.618 58.200 0.036 0.000 0.936 156 S CB -0.354 62.870 63.200 0.039 0.000 0.766 156 S HN 0.406 nan 8.310 nan 0.000 0.528 157 L N 1.873 123.112 121.223 0.026 0.000 2.645 157 L HA 0.294 4.632 4.340 -0.002 0.000 0.234 157 L C 0.905 177.788 176.870 0.021 0.000 1.165 157 L CA -0.045 54.808 54.840 0.021 0.000 0.944 157 L CB -0.502 41.568 42.059 0.017 0.000 1.149 157 L HN 0.599 nan 8.230 nan 0.000 0.446 158 E N 0.000 120.214 120.200 0.024 0.000 2.725 158 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 158 E CA 0.000 56.414 56.400 0.023 0.000 0.976 158 E CB 0.000 29.715 29.700 0.026 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440