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 2uyg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 0.000 176.486 176.300 0.310 0.000 1.140 1 M CA 0.000 55.388 55.300 0.146 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 V N 4.668 124.766 119.914 0.307 0.000 2.656 2 V HA 0.735 4.855 4.120 0.001 0.000 0.307 2 V C -1.967 174.128 176.094 0.002 0.000 1.051 2 V CA -0.569 61.849 62.300 0.197 0.000 0.893 2 V CB 2.048 33.938 31.823 0.113 0.000 0.999 2 V HN 0.880 nan 8.190 nan 0.000 0.426 3 L N 6.714 127.736 121.223 -0.336 0.000 2.295 3 L HA 0.613 4.953 4.340 0.001 0.000 0.285 3 L C -0.782 175.896 176.870 -0.319 0.000 1.035 3 L CA -0.671 53.784 54.840 -0.642 0.000 0.806 3 L CB 1.560 42.958 42.059 -1.102 0.000 1.214 3 L HN 0.685 nan 8.230 nan 0.000 0.426 4 I N 6.177 126.578 120.570 -0.281 0.000 2.354 4 I HA 0.361 4.532 4.170 0.001 0.000 0.286 4 I C -0.660 175.203 176.117 -0.424 0.000 1.007 4 I CA -0.407 60.754 61.300 -0.230 0.000 1.167 4 I CB 1.506 39.454 38.000 -0.086 0.000 1.320 4 I HN 0.405 nan 8.210 nan 0.000 0.458 5 L N 6.474 127.514 121.223 -0.305 0.000 2.365 5 L HA 0.535 4.876 4.340 0.001 0.000 0.273 5 L C -0.872 175.901 176.870 -0.161 0.000 1.000 5 L CA -0.648 54.043 54.840 -0.248 0.000 0.819 5 L CB 2.071 44.079 42.059 -0.085 0.000 1.284 5 L HN 0.564 nan 8.230 nan 0.000 0.418 6 N N 0.635 119.269 118.700 -0.109 0.000 2.249 6 N HA 0.613 5.353 4.740 0.001 0.000 0.296 6 N C -0.218 175.329 175.510 0.062 0.000 1.051 6 N CA -0.520 52.511 53.050 -0.031 0.000 0.815 6 N CB 2.252 40.698 38.487 -0.068 0.000 1.487 6 N HN 0.693 nan 8.380 nan 0.000 0.475 7 G N 0.577 109.406 108.800 0.048 0.000 2.532 7 G HA2 0.466 4.426 3.960 0.001 0.000 0.291 7 G HA3 0.466 4.426 3.960 0.001 0.000 0.291 7 G C -2.505 172.429 174.900 0.055 0.000 1.349 7 G CA -1.346 43.783 45.100 0.047 0.000 1.038 7 G HN 0.297 nan 8.290 nan 0.000 0.518 8 P HA -0.031 nan 4.420 nan 0.000 0.267 8 P C 0.042 177.364 177.300 0.035 0.000 1.201 8 P CA 0.249 63.372 63.100 0.037 0.000 0.775 8 P CB 0.423 32.139 31.700 0.027 0.000 0.854 9 N N -0.568 118.146 118.700 0.023 0.000 2.922 9 N HA -0.207 4.534 4.740 0.001 0.000 0.231 9 N C 1.018 176.510 175.510 -0.030 0.000 0.889 9 N CA 1.195 54.244 53.050 -0.002 0.000 1.027 9 N CB -1.723 36.760 38.487 -0.007 0.000 1.059 9 N HN 0.399 nan 8.380 nan 0.000 0.613 10 L N 1.824 123.046 121.223 -0.002 0.000 2.465 10 L HA -0.058 4.283 4.340 0.001 0.000 0.224 10 L C 2.067 178.947 176.870 0.017 0.000 1.145 10 L CA 1.025 55.860 54.840 -0.008 0.000 0.834 10 L CB -0.391 41.697 42.059 0.048 0.000 0.944 10 L HN 0.317 nan 8.230 nan 0.000 0.451 11 N N 1.068 119.791 118.700 0.037 0.000 2.348 11 N HA -0.215 4.526 4.740 0.001 0.000 0.185 11 N C 1.343 176.862 175.510 0.014 0.000 1.019 11 N CA 1.382 54.458 53.050 0.043 0.000 0.880 11 N CB -0.415 38.106 38.487 0.058 0.000 0.965 11 N HN 0.424 nan 8.380 nan 0.000 0.437 12 L N 0.004 121.220 121.223 -0.013 0.000 2.653 12 L HA 0.249 4.590 4.340 0.001 0.000 0.231 12 L C 0.081 176.927 176.870 -0.040 0.000 1.153 12 L CA -0.642 54.185 54.840 -0.021 0.000 0.933 12 L CB -0.104 41.942 42.059 -0.020 0.000 1.175 12 L HN -0.009 nan 8.230 nan 0.000 0.473 13 L N 0.915 122.107 121.223 -0.051 0.000 2.514 13 L HA 0.180 4.520 4.340 0.001 0.000 0.280 13 L C 1.254 178.120 176.870 -0.006 0.000 1.223 13 L CA 1.599 56.410 54.840 -0.047 0.000 0.864 13 L CB 0.268 42.311 42.059 -0.027 0.000 1.118 13 L HN 0.348 nan 8.230 nan 0.000 0.494 14 G N 3.277 112.089 108.800 0.021 0.000 2.953 14 G HA2 -0.216 3.744 3.960 0.001 0.000 0.201 14 G HA3 -0.216 3.744 3.960 0.001 0.000 0.201 14 G C 1.274 176.195 174.900 0.035 0.000 1.501 14 G CA 0.123 45.239 45.100 0.026 0.000 1.094 14 G HN 0.482 nan 8.290 nan 0.000 0.555 15 R N 1.274 121.789 120.500 0.027 0.000 2.189 15 R HA 0.115 4.456 4.340 0.001 0.000 0.203 15 R C 1.218 177.549 176.300 0.051 0.000 1.012 15 R CA 0.502 56.623 56.100 0.034 0.000 1.015 15 R CB 0.031 30.344 30.300 0.023 0.000 0.938 15 R HN 0.641 nan 8.270 nan 0.000 0.472 16 R N 2.468 122.995 120.500 0.045 0.000 2.343 16 R HA 0.111 4.452 4.340 0.001 0.000 0.326 16 R C -0.523 175.897 176.300 0.199 0.000 1.055 16 R CA -0.273 55.880 56.100 0.088 0.000 0.961 16 R CB 0.414 30.718 30.300 0.006 0.000 0.978 16 R HN -0.118 nan 8.270 nan 0.000 0.443 17 E N 1.930 122.235 120.200 0.175 0.000 8.880 17 E HA -0.203 4.147 4.350 0.001 0.000 0.183 17 E C -2.154 174.509 176.600 0.105 0.000 1.450 17 E CA 1.493 57.982 56.400 0.149 0.000 2.521 17 E CB -0.511 29.299 29.700 0.183 0.000 1.229 17 E HN 0.702 nan 8.360 nan 0.000 0.443 18 P HA 0.265 nan 4.420 nan 0.000 0.450 18 P C 0.437 177.759 177.300 0.036 0.000 1.203 18 P CA 0.026 63.162 63.100 0.060 0.000 1.744 18 P CB 0.685 32.410 31.700 0.041 0.000 1.453 19 E N 0.094 120.299 120.200 0.008 0.000 2.340 19 E HA 0.095 4.446 4.350 0.001 0.000 0.198 19 E C 1.849 178.406 176.600 -0.071 0.000 0.961 19 E CA 0.439 56.827 56.400 -0.020 0.000 0.905 19 E CB 0.205 29.891 29.700 -0.023 0.000 0.884 19 E HN -0.092 nan 8.360 nan 0.000 0.491 20 V N 0.284 120.130 119.914 -0.114 0.000 2.221 20 V HA -0.226 3.895 4.120 0.001 0.000 0.242 20 V C 1.896 177.758 176.094 -0.387 0.000 1.041 20 V CA 1.798 63.902 62.300 -0.326 0.000 0.995 20 V CB -0.572 30.965 31.823 -0.478 0.000 0.635 20 V HN 0.234 nan 8.190 nan 0.000 0.448 21 Y N -0.258 120.063 120.300 0.035 0.000 2.522 21 Y HA 0.511 5.061 4.550 0.001 0.000 0.277 21 Y C 1.330 177.263 175.900 0.055 0.000 1.104 21 Y CA 0.736 58.867 58.100 0.051 0.000 1.260 21 Y CB 0.493 38.989 38.460 0.060 0.000 1.151 21 Y HN 0.462 nan 8.280 nan 0.000 0.539 22 G N 0.679 109.586 108.800 0.179 0.000 2.409 22 G HA2 -0.147 3.814 3.960 0.001 0.000 0.421 22 G HA3 -0.147 3.814 3.960 0.001 0.000 0.421 22 G C 0.218 175.183 174.900 0.108 0.000 1.259 22 G CA -0.308 44.866 45.100 0.123 0.000 1.011 22 G HN 0.202 nan 8.290 nan 0.000 0.497 23 R N -0.878 119.669 120.500 0.078 0.000 2.307 23 R HA 0.239 4.579 4.340 0.001 0.000 0.200 23 R C 1.322 177.646 176.300 0.041 0.000 0.893 23 R CA 0.995 57.128 56.100 0.055 0.000 1.042 23 R CB -0.157 30.168 30.300 0.040 0.000 1.059 23 R HN 1.108 nan 8.270 nan 0.000 0.530 24 T N 1.885 116.467 114.554 0.046 0.000 2.901 24 T HA 0.127 4.477 4.350 0.001 0.000 0.301 24 T C 0.498 175.199 174.700 0.002 0.000 1.012 24 T CA -0.144 61.967 62.100 0.018 0.000 1.135 24 T CB 1.256 70.134 68.868 0.018 0.000 0.936 24 T HN 0.347 nan 8.240 nan 0.000 0.539 25 T N 2.692 117.228 114.554 -0.030 0.000 2.862 25 T HA 0.367 4.717 4.350 0.001 0.000 0.276 25 T C 1.296 175.956 174.700 -0.067 0.000 0.974 25 T CA -0.863 61.215 62.100 -0.037 0.000 0.966 25 T CB 0.978 69.820 68.868 -0.044 0.000 1.072 25 T HN 0.526 nan 8.240 nan 0.000 0.538 26 L N 0.540 121.733 121.223 -0.050 0.000 2.027 26 L HA 0.029 4.369 4.340 0.001 0.000 0.206 26 L C 2.715 179.480 176.870 -0.175 0.000 1.074 26 L CA 1.724 56.533 54.840 -0.052 0.000 0.745 26 L CB -0.913 41.169 42.059 0.039 0.000 0.898 26 L HN 0.832 nan 8.230 nan 0.000 0.433 27 E N -0.286 119.830 120.200 -0.140 0.000 2.086 27 E HA -0.311 4.039 4.350 0.001 0.000 0.200 27 E C 2.030 178.481 176.600 -0.248 0.000 1.012 27 E CA 2.046 58.333 56.400 -0.188 0.000 0.812 27 E CB -0.218 29.411 29.700 -0.117 0.000 0.743 27 E HN 0.653 nan 8.360 nan 0.000 0.453 28 E N 0.775 120.857 120.200 -0.196 0.000 2.106 28 E HA -0.130 4.220 4.350 0.001 0.000 0.192 28 E C 2.235 178.660 176.600 -0.292 0.000 0.984 28 E CA 0.366 56.640 56.400 -0.210 0.000 0.806 28 E CB -0.058 29.559 29.700 -0.138 0.000 0.750 28 E HN 0.199 nan 8.360 nan 0.000 0.458 29 L N 1.278 122.320 121.223 -0.303 0.000 2.012 29 L HA -0.270 4.071 4.340 0.001 0.000 0.210 29 L C 2.157 178.650 176.870 -0.629 0.000 1.073 29 L CA 1.689 56.301 54.840 -0.380 0.000 0.748 29 L CB -0.262 41.606 42.059 -0.319 0.000 0.891 29 L HN 0.212 nan 8.230 nan 0.000 0.431 30 E N -0.124 119.471 120.200 -1.009 0.000 2.118 30 E HA -0.235 4.115 4.350 0.001 0.000 0.195 30 E C 2.103 178.370 176.600 -0.555 0.000 0.992 30 E CA 1.172 56.858 56.400 -1.190 0.000 0.804 30 E CB -0.273 28.740 29.700 -1.145 0.000 0.741 30 E HN 0.601 nan 8.360 nan 0.000 0.458 31 A N 1.428 123.981 122.820 -0.446 0.000 1.898 31 A HA -0.137 4.183 4.320 0.001 0.000 0.216 31 A C 2.160 179.498 177.584 -0.408 0.000 1.181 31 A CA 0.892 52.727 52.037 -0.336 0.000 0.620 31 A CB -0.378 18.461 19.000 -0.268 0.000 0.819 31 A HN 0.091 nan 8.150 nan 0.000 0.442 32 L N -0.156 120.742 121.223 -0.543 0.000 2.012 32 L HA -0.204 4.137 4.340 0.001 0.000 0.210 32 L C 2.750 179.063 176.870 -0.929 0.000 1.073 32 L CA 1.574 55.840 54.840 -0.956 0.000 0.748 32 L CB -1.500 39.915 42.059 -1.073 0.000 0.891 32 L HN 0.527 nan 8.230 nan 0.000 0.431 33 C N -0.389 118.683 119.300 -0.380 0.000 2.429 33 C HA -0.159 4.302 4.460 0.001 0.000 0.277 33 C C 2.764 177.778 174.990 0.040 0.000 1.262 33 C CA 0.853 59.923 59.018 0.087 0.000 1.733 33 C CB -0.850 27.027 27.740 0.229 0.000 2.010 33 C HN 0.650 nan 8.230 nan 0.000 0.483 34 E N 1.910 122.057 120.200 -0.088 0.000 2.058 34 E HA -0.239 4.112 4.350 0.001 0.000 0.194 34 E C 2.121 178.687 176.600 -0.058 0.000 0.997 34 E CA 2.061 58.429 56.400 -0.053 0.000 0.801 34 E CB -0.348 29.295 29.700 -0.095 0.000 0.746 34 E HN 0.572 nan 8.360 nan 0.000 0.450 35 A N 0.631 123.346 122.820 -0.174 0.000 1.929 35 A HA -0.100 4.221 4.320 0.001 0.000 0.216 35 A C 1.942 179.513 177.584 -0.021 0.000 1.176 35 A CA 0.983 52.928 52.037 -0.153 0.000 0.628 35 A CB -0.932 17.902 19.000 -0.277 0.000 0.816 35 A HN 0.467 nan 8.150 nan 0.000 0.444 36 W N 0.039 121.347 121.300 0.014 0.000 2.381 36 W HA -0.021 4.640 4.660 0.001 0.000 0.301 36 W C 2.483 179.021 176.519 0.031 0.000 1.205 36 W CA 0.719 58.080 57.345 0.027 0.000 1.285 36 W CB -1.420 28.066 29.460 0.044 0.000 1.133 36 W HN 0.408 nan 8.180 nan 0.000 0.521 37 G N 0.425 109.386 108.800 0.269 0.000 2.433 37 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 37 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 37 G C 1.791 176.762 174.900 0.119 0.000 1.186 37 G CA 2.082 47.287 45.100 0.174 0.000 0.779 37 G HN 0.242 nan 8.290 nan 0.000 0.543 38 A N 1.683 124.557 122.820 0.090 0.000 1.877 38 A HA -0.061 4.260 4.320 0.001 0.000 0.216 38 A C 2.237 179.858 177.584 0.062 0.000 1.186 38 A CA 2.063 54.134 52.037 0.056 0.000 0.620 38 A CB -0.552 18.463 19.000 0.026 0.000 0.822 38 A HN 0.580 nan 8.150 nan 0.000 0.443 39 E N -0.150 120.100 120.200 0.083 0.000 2.065 39 E HA -0.252 4.099 4.350 0.001 0.000 0.201 39 E C 1.639 178.279 176.600 0.067 0.000 1.016 39 E CA 1.661 58.107 56.400 0.076 0.000 0.818 39 E CB -0.700 29.061 29.700 0.102 0.000 0.749 39 E HN 0.511 nan 8.360 nan 0.000 0.453 40 L N 0.628 121.901 121.223 0.084 0.000 2.650 40 L HA 0.235 4.575 4.340 0.001 0.000 0.235 40 L C 1.037 177.936 176.870 0.048 0.000 1.149 40 L CA 1.370 56.248 54.840 0.063 0.000 0.887 40 L CB -0.185 41.919 42.059 0.074 0.000 1.021 40 L HN 0.410 nan 8.230 nan 0.000 0.441 41 G N -0.317 108.511 108.800 0.046 0.000 2.132 41 G HA2 -0.222 3.738 3.960 0.001 0.000 0.228 41 G HA3 -0.222 3.738 3.960 0.001 0.000 0.228 41 G C -0.346 174.577 174.900 0.038 0.000 1.000 41 G CA 0.253 45.373 45.100 0.034 0.000 0.693 41 G HN 0.251 nan 8.290 nan 0.000 0.515 42 L N 1.369 122.625 121.223 0.055 0.000 2.343 42 L HA 0.716 5.056 4.340 0.001 0.000 0.278 42 L C 0.952 177.868 176.870 0.077 0.000 0.996 42 L CA -0.508 54.372 54.840 0.067 0.000 0.831 42 L CB 1.334 43.442 42.059 0.082 0.000 1.232 42 L HN 0.336 nan 8.230 nan 0.000 0.413 43 G N 3.561 112.405 108.800 0.074 0.000 2.361 43 G HA2 0.479 4.439 3.960 0.001 0.000 0.260 43 G HA3 0.479 4.439 3.960 0.001 0.000 0.260 43 G C -0.381 174.594 174.900 0.125 0.000 1.261 43 G CA -0.097 45.052 45.100 0.082 0.000 0.897 43 G HN 0.623 nan 8.290 nan 0.000 0.499 44 V N 1.150 121.137 119.914 0.122 0.000 2.715 44 V HA 0.842 4.962 4.120 0.001 0.000 0.310 44 V C -0.343 175.837 176.094 0.144 0.000 1.054 44 V CA -1.086 61.301 62.300 0.145 0.000 0.928 44 V CB 1.627 33.541 31.823 0.151 0.000 1.007 44 V HN 0.938 nan 8.190 nan 0.000 0.437 45 V N 5.264 125.256 119.914 0.130 0.000 2.709 45 V HA 0.775 4.895 4.120 0.001 0.000 0.308 45 V C -1.639 174.455 176.094 0.001 0.000 1.062 45 V CA -0.645 61.703 62.300 0.079 0.000 0.901 45 V CB 1.819 33.714 31.823 0.121 0.000 1.003 45 V HN 1.049 nan 8.190 nan 0.000 0.425 46 F N 6.717 126.582 119.950 -0.141 0.000 2.518 46 F HA 0.842 5.369 4.527 0.001 0.000 0.323 46 F C -0.072 175.598 175.800 -0.216 0.000 1.129 46 F CA -0.393 57.518 58.000 -0.150 0.000 0.920 46 F CB 1.495 40.438 39.000 -0.094 0.000 1.160 46 F HN 0.558 nan 8.300 nan 0.000 0.440 47 R N 4.080 124.300 120.500 -0.467 0.000 2.740 47 R HA 0.436 4.777 4.340 0.001 0.000 0.273 47 R C -1.655 174.451 176.300 -0.325 0.000 0.998 47 R CA -1.113 54.712 56.100 -0.458 0.000 0.900 47 R CB 2.503 32.168 30.300 -1.059 0.000 1.223 47 R HN 0.552 nan 8.270 nan 0.000 0.466 48 Q N 1.347 121.150 119.800 0.004 0.000 2.379 48 Q HA 0.488 4.828 4.340 0.001 0.000 0.278 48 Q C -1.647 174.586 176.000 0.389 0.000 1.068 48 Q CA -0.330 55.580 55.803 0.178 0.000 0.816 48 Q CB 3.030 31.855 28.738 0.145 0.000 1.387 48 Q HN 0.700 nan 8.270 nan 0.000 0.413 49 T N 1.192 115.944 114.554 0.331 0.000 2.868 49 T HA 0.436 4.786 4.350 0.001 0.000 0.306 49 T C -0.382 174.409 174.700 0.151 0.000 1.224 49 T CA -0.423 61.813 62.100 0.227 0.000 1.012 49 T CB 1.044 69.956 68.868 0.074 0.000 1.221 49 T HN 0.606 nan 8.240 nan 0.000 0.499 50 N N 0.926 119.724 118.700 0.164 0.000 2.280 50 N HA 0.140 4.881 4.740 0.001 0.000 0.192 50 N C -0.866 174.615 175.510 -0.048 0.000 1.109 50 N CA 0.277 53.354 53.050 0.046 0.000 0.855 50 N CB 0.259 38.739 38.487 -0.011 0.000 0.974 50 N HN 0.565 nan 8.380 nan 0.000 0.482 51 Y N 0.972 121.232 120.300 -0.066 0.000 2.331 51 Y HA 0.126 4.676 4.550 0.000 0.000 0.338 51 Y C 1.646 177.471 175.900 -0.124 0.000 0.976 51 Y CA -0.727 57.317 58.100 -0.093 0.000 1.137 51 Y CB 1.711 40.094 38.460 -0.129 0.000 1.172 51 Y HN -0.008 nan 8.280 nan 0.000 0.478 52 E N 2.803 123.017 120.200 0.023 0.000 2.058 52 E HA -0.191 4.159 4.350 0.001 0.000 0.194 52 E C 2.128 178.701 176.600 -0.045 0.000 0.997 52 E CA 1.604 57.983 56.400 -0.035 0.000 0.801 52 E CB -0.204 29.466 29.700 -0.049 0.000 0.746 52 E HN 1.037 nan 8.360 nan 0.000 0.450 53 G N 0.708 109.499 108.800 -0.015 0.000 2.476 53 G HA2 -0.397 3.563 3.960 0.001 0.000 0.218 53 G HA3 -0.397 3.563 3.960 0.001 0.000 0.218 53 G C 1.575 176.371 174.900 -0.174 0.000 1.164 53 G CA 1.199 46.263 45.100 -0.060 0.000 0.768 53 G HN 0.357 nan 8.290 nan 0.000 0.560 54 Q N 0.012 119.654 119.800 -0.264 0.000 2.119 54 Q HA 0.121 4.461 4.340 0.001 0.000 0.201 54 Q C 2.406 178.008 176.000 -0.663 0.000 0.972 54 Q CA 0.887 56.331 55.803 -0.599 0.000 0.847 54 Q CB -0.466 27.818 28.738 -0.756 0.000 0.903 54 Q HN 0.487 nan 8.270 nan 0.000 0.433 55 L N -0.345 120.688 121.223 -0.317 0.000 2.017 55 L HA -0.174 4.166 4.340 0.001 0.000 0.208 55 L C 2.217 179.078 176.870 -0.014 0.000 1.073 55 L CA 1.243 56.040 54.840 -0.072 0.000 0.745 55 L CB -0.316 41.735 42.059 -0.013 0.000 0.894 55 L HN 0.362 nan 8.230 nan 0.000 0.432 56 I N -0.182 120.351 120.570 -0.062 0.000 2.118 56 I HA -0.377 3.794 4.170 0.001 0.000 0.241 56 I C 2.461 178.575 176.117 -0.005 0.000 1.070 56 I CA 1.656 62.940 61.300 -0.027 0.000 1.327 56 I CB -0.292 37.685 38.000 -0.039 0.000 1.034 56 I HN 0.315 nan 8.210 nan 0.000 0.405 57 E N -0.167 119.988 120.200 -0.075 0.000 2.085 57 E HA -0.240 4.110 4.350 0.001 0.000 0.194 57 E C 2.117 178.775 176.600 0.097 0.000 0.994 57 E CA 1.398 57.773 56.400 -0.043 0.000 0.801 57 E CB -0.176 29.441 29.700 -0.140 0.000 0.743 57 E HN 0.512 nan 8.360 nan 0.000 0.453 58 W N 0.539 121.830 121.300 -0.014 0.000 2.358 58 W HA -0.141 4.520 4.660 0.001 0.000 0.303 58 W C 2.429 178.934 176.519 -0.024 0.000 1.208 58 W CA 1.156 58.486 57.345 -0.026 0.000 1.274 58 W CB -1.209 28.218 29.460 -0.054 0.000 1.138 58 W HN 0.072 nan 8.180 nan 0.000 0.515 59 V N 0.318 120.362 119.914 0.217 0.000 2.427 59 V HA -0.271 3.849 4.120 0.001 0.000 0.248 59 V C 1.977 178.155 176.094 0.139 0.000 1.051 59 V CA 2.153 64.529 62.300 0.127 0.000 1.048 59 V CB -0.600 31.265 31.823 0.070 0.000 0.666 59 V HN 0.181 nan 8.190 nan 0.000 0.456 60 Q N -0.231 119.648 119.800 0.132 0.000 2.050 60 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 60 Q C 2.369 178.480 176.000 0.185 0.000 0.980 60 Q CA 2.329 58.216 55.803 0.140 0.000 0.840 60 Q CB -0.168 28.628 28.738 0.096 0.000 0.898 60 Q HN 0.698 nan 8.270 nan 0.000 0.424 61 Q N -0.534 119.353 119.800 0.144 0.000 2.424 61 Q HA 0.101 4.441 4.340 0.001 0.000 0.204 61 Q C 1.638 177.678 176.000 0.067 0.000 0.933 61 Q CA 0.607 56.452 55.803 0.070 0.000 0.929 61 Q CB 0.103 28.899 28.738 0.097 0.000 1.037 61 Q HN 0.383 nan 8.270 nan 0.000 0.511 62 A N 0.300 123.222 122.820 0.170 0.000 1.927 62 A HA -0.305 4.015 4.320 0.001 0.000 0.220 62 A C 1.726 179.483 177.584 0.287 0.000 1.185 62 A CA 2.132 54.316 52.037 0.246 0.000 0.639 62 A CB -1.121 17.969 19.000 0.150 0.000 0.820 62 A HN 0.800 nan 8.150 nan 0.000 0.451 63 H N -1.927 117.241 119.070 0.164 0.000 2.423 63 H HA 0.003 4.560 4.556 0.001 0.000 0.297 63 H C 1.917 177.293 175.328 0.079 0.000 1.075 63 H CA 1.400 57.520 56.048 0.119 0.000 1.342 63 H CB -0.396 29.413 29.762 0.078 0.000 1.395 63 H HN 0.556 nan 8.280 nan 0.000 0.530 64 Q N 0.328 119.754 119.800 -0.622 0.000 2.230 64 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 64 Q C 1.537 177.445 176.000 -0.152 0.000 0.963 64 Q CA 1.220 56.789 55.803 -0.391 0.000 0.866 64 Q CB 0.144 28.652 28.738 -0.383 0.000 0.931 64 Q HN 0.689 nan 8.270 nan 0.000 0.452 65 E N -0.979 119.173 120.200 -0.080 0.000 2.511 65 E HA -0.023 4.328 4.350 0.001 0.000 0.196 65 E C 0.833 177.275 176.600 -0.262 0.000 1.066 65 E CA 0.380 56.722 56.400 -0.096 0.000 0.871 65 E CB 0.229 29.959 29.700 0.050 0.000 0.863 65 E HN 0.517 nan 8.360 nan 0.000 0.520 66 G N 0.446 109.138 108.800 -0.180 0.000 2.195 66 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 66 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 66 G C 0.061 174.819 174.900 -0.236 0.000 0.984 66 G CA -0.249 44.724 45.100 -0.212 0.000 0.633 66 G HN 0.173 nan 8.290 nan 0.000 0.525 67 F N 0.182 120.141 119.950 0.015 0.000 2.553 67 F HA 0.426 4.954 4.527 0.001 0.000 0.356 67 F C 1.681 177.505 175.800 0.040 0.000 1.142 67 F CA 0.417 58.430 58.000 0.022 0.000 1.322 67 F CB 0.830 39.839 39.000 0.016 0.000 1.126 67 F HN 0.074 nan 8.300 nan 0.000 0.599 68 L N 1.298 122.658 121.223 0.229 0.000 2.590 68 L HA 0.613 4.953 4.340 0.001 0.000 0.227 68 L C 0.127 177.069 176.870 0.121 0.000 1.099 68 L CA 0.403 55.324 54.840 0.135 0.000 0.872 68 L CB 0.077 42.187 42.059 0.086 0.000 1.088 68 L HN 0.636 nan 8.230 nan 0.000 0.479 69 A N 0.228 123.131 122.820 0.139 0.000 2.590 69 A HA 0.623 4.944 4.320 0.001 0.000 0.294 69 A C -1.576 176.037 177.584 0.048 0.000 1.046 69 A CA -0.489 51.601 52.037 0.090 0.000 0.684 69 A CB 0.833 19.881 19.000 0.080 0.000 1.279 69 A HN 0.108 nan 8.150 nan 0.000 0.415 70 I N 0.925 121.502 120.570 0.012 0.000 2.509 70 I HA 0.563 4.733 4.170 0.001 0.000 0.293 70 I C -0.719 175.371 176.117 -0.045 0.000 1.020 70 I CA -1.068 60.200 61.300 -0.052 0.000 1.088 70 I CB 2.229 40.196 38.000 -0.054 0.000 1.267 70 I HN 0.372 nan 8.210 nan 0.000 0.430 71 V N 6.427 126.298 119.914 -0.072 0.000 2.417 71 V HA 0.506 4.627 4.120 0.001 0.000 0.291 71 V C -0.720 175.295 176.094 -0.132 0.000 1.024 71 V CA -0.628 61.621 62.300 -0.085 0.000 0.861 71 V CB 1.862 33.664 31.823 -0.034 0.000 0.985 71 V HN 0.424 nan 8.190 nan 0.000 0.436 72 L N 5.052 126.172 121.223 -0.172 0.000 2.439 72 L HA 0.645 4.985 4.340 0.001 0.000 0.270 72 L C -0.790 175.931 176.870 -0.247 0.000 0.972 72 L CA -0.110 54.629 54.840 -0.168 0.000 0.836 72 L CB 1.909 43.896 42.059 -0.120 0.000 1.255 72 L HN 0.613 nan 8.230 nan 0.000 0.404 73 N N 6.067 124.641 118.700 -0.210 0.000 2.626 73 N HA 0.506 5.247 4.740 0.001 0.000 0.249 73 N C -2.368 173.075 175.510 -0.112 0.000 1.021 73 N CA -2.141 50.764 53.050 -0.243 0.000 0.886 73 N CB 1.948 40.363 38.487 -0.120 0.000 1.149 73 N HN 0.339 nan 8.380 nan 0.000 0.517 74 P HA 0.149 nan 4.420 nan 0.000 0.242 74 P C 0.703 177.989 177.300 -0.024 0.000 1.197 74 P CA 0.487 63.545 63.100 -0.070 0.000 0.765 74 P CB -0.033 31.600 31.700 -0.111 0.000 0.936 75 G N 0.533 109.355 108.800 0.036 0.000 2.569 75 G HA2 -0.280 3.681 3.960 0.001 0.000 0.259 75 G HA3 -0.280 3.681 3.960 0.001 0.000 0.259 75 G C 1.168 176.122 174.900 0.091 0.000 1.263 75 G CA 0.040 45.197 45.100 0.095 0.000 0.928 75 G HN 0.287 nan 8.290 nan 0.000 0.572 76 A N -0.693 122.228 122.820 0.170 0.000 2.125 76 A HA 0.213 4.533 4.320 0.001 0.000 0.219 76 A C 2.608 180.305 177.584 0.189 0.000 1.156 76 A CA 2.118 54.342 52.037 0.313 0.000 0.671 76 A CB -0.380 18.867 19.000 0.413 0.000 0.794 76 A HN 1.010 nan 8.150 nan 0.000 0.459 77 L N -0.210 120.964 121.223 -0.081 0.000 2.191 77 L HA -0.175 4.165 4.340 0.001 0.000 0.212 77 L C 2.956 179.573 176.870 -0.423 0.000 1.103 77 L CA 1.635 56.201 54.840 -0.457 0.000 0.769 77 L CB -0.961 40.886 42.059 -0.353 0.000 0.908 77 L HN 0.665 nan 8.230 nan 0.000 0.438 78 T N -2.357 111.987 114.554 -0.350 0.000 2.822 78 T HA -0.259 4.091 4.350 0.001 0.000 0.270 78 T C 1.552 176.002 174.700 -0.417 0.000 1.064 78 T CA 1.481 63.342 62.100 -0.398 0.000 1.131 78 T CB -0.413 68.257 68.868 -0.331 0.000 0.858 78 T HN 0.472 nan 8.240 nan 0.000 0.483 79 H N -0.501 118.626 119.070 0.095 0.000 2.551 79 H HA 0.240 4.797 4.556 0.001 0.000 0.271 79 H C 0.907 176.417 175.328 0.304 0.000 0.984 79 H CA 0.745 56.938 56.048 0.241 0.000 1.164 79 H CB -0.041 30.012 29.762 0.485 0.000 1.437 79 H HN 0.867 nan 8.280 nan 0.000 0.550 80 Y N -2.775 117.494 120.300 -0.051 0.000 2.673 80 Y HA 0.337 4.887 4.550 0.000 0.000 0.289 80 Y C 0.525 176.270 175.900 -0.259 0.000 0.975 80 Y CA -0.405 57.607 58.100 -0.146 0.000 1.163 80 Y CB 0.138 38.599 38.460 0.002 0.000 1.425 80 Y HN -0.092 nan 8.280 nan 0.000 0.588 81 S N 1.718 117.057 115.700 -0.601 0.000 3.530 81 S HA 0.184 4.655 4.470 0.001 0.000 0.279 81 S C 0.224 174.683 174.600 -0.235 0.000 1.280 81 S CA -0.399 57.563 58.200 -0.397 0.000 0.946 81 S CB -0.853 62.103 63.200 -0.406 0.000 1.501 81 S HN 0.485 nan 8.310 nan 0.000 0.498 82 Y N 2.046 122.319 120.300 -0.046 0.000 2.574 82 Y HA -0.067 4.483 4.550 0.000 0.000 0.294 82 Y C 2.314 178.196 175.900 -0.030 0.000 1.142 82 Y CA 0.655 58.739 58.100 -0.027 0.000 1.314 82 Y CB -0.099 38.364 38.460 0.006 0.000 0.991 82 Y HN 0.768 nan 8.280 nan 0.000 0.555 83 A N -0.231 122.637 122.820 0.079 0.000 1.970 83 A HA -0.079 4.241 4.320 0.001 0.000 0.216 83 A C 2.145 179.732 177.584 0.006 0.000 1.170 83 A CA 0.774 52.835 52.037 0.040 0.000 0.645 83 A CB -0.607 18.408 19.000 0.024 0.000 0.816 83 A HN 0.500 nan 8.150 nan 0.000 0.447 84 L N -0.531 120.671 121.223 -0.036 0.000 2.072 84 L HA -0.074 4.266 4.340 0.001 0.000 0.205 84 L C 2.469 179.325 176.870 -0.024 0.000 1.079 84 L CA 1.105 55.917 54.840 -0.046 0.000 0.752 84 L CB -0.265 41.736 42.059 -0.096 0.000 0.906 84 L HN 0.486 nan 8.230 nan 0.000 0.436 85 L N -0.212 121.002 121.223 -0.016 0.000 2.013 85 L HA -0.320 4.020 4.340 0.001 0.000 0.212 85 L C 2.079 178.966 176.870 0.028 0.000 1.073 85 L CA 2.025 56.873 54.840 0.014 0.000 0.753 85 L CB -0.431 41.670 42.059 0.070 0.000 0.890 85 L HN 0.339 nan 8.230 nan 0.000 0.432 86 D N -0.221 120.204 120.400 0.042 0.000 2.178 86 D HA -0.117 4.523 4.640 0.001 0.000 0.202 86 D C 2.172 178.487 176.300 0.024 0.000 0.974 86 D CA 1.254 55.274 54.000 0.034 0.000 0.841 86 D CB 0.060 40.883 40.800 0.037 0.000 0.953 86 D HN 0.461 nan 8.370 nan 0.000 0.478 87 A N 0.929 123.761 122.820 0.020 0.000 1.883 87 A HA -0.174 4.146 4.320 0.001 0.000 0.217 87 A C 2.287 179.886 177.584 0.025 0.000 1.186 87 A CA 1.566 53.617 52.037 0.023 0.000 0.624 87 A CB -0.790 18.221 19.000 0.019 0.000 0.822 87 A HN 0.383 nan 8.150 nan 0.000 0.444 88 I N -2.214 118.366 120.570 0.015 0.000 2.394 88 I HA -0.153 4.017 4.170 0.001 0.000 0.251 88 I C 2.078 178.202 176.117 0.012 0.000 1.136 88 I CA 1.536 62.843 61.300 0.013 0.000 1.425 88 I CB -0.199 37.801 38.000 0.000 0.000 1.079 88 I HN 0.070 nan 8.210 nan 0.000 0.425 89 R N 1.174 121.681 120.500 0.012 0.000 2.189 89 R HA 0.117 4.458 4.340 0.001 0.000 0.218 89 R C 2.013 178.315 176.300 0.003 0.000 1.074 89 R CA 1.114 57.219 56.100 0.008 0.000 0.991 89 R CB -0.461 29.846 30.300 0.012 0.000 0.883 89 R HN 0.575 nan 8.270 nan 0.000 0.457 90 A N 1.151 123.977 122.820 0.010 0.000 2.251 90 A HA -0.022 4.298 4.320 0.001 0.000 0.209 90 A C 0.323 177.905 177.584 -0.004 0.000 1.187 90 A CA 0.078 52.120 52.037 0.008 0.000 0.823 90 A CB 0.053 19.066 19.000 0.022 0.000 0.846 90 A HN 0.275 nan 8.150 nan 0.000 0.486 91 Q N -1.699 118.092 119.800 -0.015 0.000 2.456 91 Q HA 0.578 4.919 4.340 0.001 0.000 0.283 91 Q C -2.677 173.272 176.000 -0.084 0.000 1.084 91 Q CA -1.639 54.128 55.803 -0.060 0.000 0.801 91 Q CB 1.231 29.991 28.738 0.037 0.000 1.434 91 Q HN 0.001 nan 8.270 nan 0.000 0.419 92 P HA 0.117 nan 4.420 nan 0.000 0.251 92 P C -0.339 176.944 177.300 -0.029 0.000 1.223 92 P CA 0.240 63.276 63.100 -0.106 0.000 0.796 92 P CB 0.610 32.206 31.700 -0.173 0.000 1.068 93 L N 2.606 123.833 121.223 0.006 0.000 2.417 93 L HA 0.292 4.632 4.340 0.001 0.000 0.268 93 L C -1.890 175.004 176.870 0.040 0.000 1.158 93 L CA -2.206 52.662 54.840 0.047 0.000 0.819 93 L CB 0.055 42.167 42.059 0.090 0.000 1.112 93 L HN -0.135 nan 8.230 nan 0.000 0.458 94 P HA 0.069 nan 4.420 nan 0.000 0.267 94 P C -0.852 176.478 177.300 0.050 0.000 1.205 94 P CA -0.054 63.082 63.100 0.060 0.000 0.765 94 P CB 1.010 32.767 31.700 0.095 0.000 0.828 95 V N 4.564 124.495 119.914 0.029 0.000 2.448 95 V HA 0.237 4.357 4.120 0.001 0.000 0.295 95 V C 0.282 176.364 176.094 -0.020 0.000 1.025 95 V CA -0.740 61.560 62.300 0.001 0.000 0.859 95 V CB 2.161 33.977 31.823 -0.012 0.000 0.988 95 V HN 0.252 nan 8.190 nan 0.000 0.431 96 V N 4.128 124.021 119.914 -0.036 0.000 2.398 96 V HA 0.396 4.516 4.120 0.001 0.000 0.286 96 V C 0.120 176.137 176.094 -0.128 0.000 1.026 96 V CA -0.575 61.678 62.300 -0.079 0.000 0.868 96 V CB 1.615 33.399 31.823 -0.064 0.000 0.982 96 V HN 0.964 nan 8.190 nan 0.000 0.443 97 E N 3.862 123.978 120.200 -0.140 0.000 2.227 97 E HA 0.584 4.934 4.350 0.001 0.000 0.282 97 E C -1.434 174.999 176.600 -0.277 0.000 1.015 97 E CA -0.317 55.962 56.400 -0.201 0.000 0.823 97 E CB 1.708 31.340 29.700 -0.113 0.000 1.081 97 E HN 0.482 nan 8.360 nan 0.000 0.396 98 V N 5.365 124.994 119.914 -0.475 0.000 2.735 98 V HA 0.409 4.529 4.120 0.001 0.000 0.310 98 V C -0.820 174.830 176.094 -0.740 0.000 1.061 98 V CA -0.695 61.298 62.300 -0.510 0.000 0.913 98 V CB 2.061 33.481 31.823 -0.672 0.000 1.005 98 V HN 0.738 nan 8.190 nan 0.000 0.428 99 H N 4.361 123.365 119.070 -0.110 0.000 2.894 99 H HA 0.407 4.964 4.556 0.001 0.000 0.367 99 H C 0.306 175.668 175.328 0.057 0.000 1.144 99 H CA -0.601 55.441 56.048 -0.010 0.000 1.180 99 H CB 2.413 32.169 29.762 -0.010 0.000 1.758 99 H HN 0.411 nan 8.280 nan 0.000 0.541 100 L N 0.958 122.352 121.223 0.286 0.000 2.046 100 L HA -0.096 4.244 4.340 0.001 0.000 0.208 100 L C 1.402 178.359 176.870 0.145 0.000 1.077 100 L CA 1.525 56.533 54.840 0.279 0.000 0.747 100 L CB -0.166 42.113 42.059 0.367 0.000 0.896 100 L HN 0.612 nan 8.230 nan 0.000 0.432 101 T N -3.435 111.187 114.554 0.113 0.000 2.944 101 T HA 0.232 4.582 4.350 0.001 0.000 0.284 101 T C -0.018 174.622 174.700 -0.100 0.000 1.010 101 T CA -0.854 61.223 62.100 -0.037 0.000 1.025 101 T CB 1.477 70.273 68.868 -0.120 0.000 1.079 101 T HN -0.066 nan 8.240 nan 0.000 0.516 102 N N 1.298 119.900 118.700 -0.162 0.000 2.415 102 N HA 0.150 4.890 4.740 0.001 0.000 0.246 102 N C 1.057 176.427 175.510 -0.233 0.000 1.078 102 N CA -0.598 52.342 53.050 -0.184 0.000 0.942 102 N CB -0.113 38.285 38.487 -0.149 0.000 1.140 102 N HN 0.678 nan 8.380 nan 0.000 0.501 103 L N 2.789 123.791 121.223 -0.369 0.000 2.349 103 L HA -0.162 4.179 4.340 0.001 0.000 0.220 103 L C 0.732 177.290 176.870 -0.521 0.000 1.130 103 L CA 1.085 55.627 54.840 -0.497 0.000 0.791 103 L CB -0.354 41.312 42.059 -0.654 0.000 0.918 103 L HN 0.638 nan 8.230 nan 0.000 0.444 104 H N -1.268 117.721 119.070 -0.135 0.000 2.539 104 H HA 0.244 4.800 4.556 0.001 0.000 0.269 104 H C 1.382 176.642 175.328 -0.113 0.000 0.980 104 H CA 0.440 56.419 56.048 -0.114 0.000 1.152 104 H CB 0.379 30.090 29.762 -0.085 0.000 1.407 104 H HN 0.255 nan 8.280 nan 0.000 0.564 105 A N 0.408 123.190 122.820 -0.064 0.000 2.606 105 A HA 0.338 4.659 4.320 0.001 0.000 0.290 105 A C 0.793 178.306 177.584 -0.118 0.000 1.174 105 A CA -0.395 51.598 52.037 -0.074 0.000 0.958 105 A CB 0.292 19.249 19.000 -0.071 0.000 1.194 105 A HN 0.176 nan 8.150 nan 0.000 0.526 106 R N -0.341 120.059 120.500 -0.165 0.000 3.460 106 R HA 0.497 4.837 4.340 0.001 0.000 0.219 106 R C -0.828 175.336 176.300 -0.227 0.000 1.633 106 R CA -0.992 54.989 56.100 -0.197 0.000 0.940 106 R CB -0.038 30.115 30.300 -0.246 0.000 1.845 106 R HN 0.210 nan 8.270 nan 0.000 0.528 107 E N 1.724 121.733 120.200 -0.318 0.000 2.418 107 E HA -0.081 4.270 4.350 0.001 0.000 0.261 107 E C 0.569 176.942 176.600 -0.379 0.000 1.070 107 E CA 0.197 56.400 56.400 -0.329 0.000 0.931 107 E CB 0.561 30.028 29.700 -0.389 0.000 0.954 107 E HN 0.513 nan 8.360 nan 0.000 0.439 108 E N 1.721 121.806 120.200 -0.191 0.000 2.097 108 E HA -0.272 4.078 4.350 0.001 0.000 0.196 108 E C 1.551 178.042 176.600 -0.182 0.000 1.000 108 E CA 1.584 57.904 56.400 -0.133 0.000 0.804 108 E CB -0.155 29.520 29.700 -0.040 0.000 0.740 108 E HN 0.687 nan 8.360 nan 0.000 0.454 109 F N 0.014 119.857 119.950 -0.177 0.000 2.293 109 F HA 0.043 4.571 4.527 0.001 0.000 0.300 109 F C 2.020 177.598 175.800 -0.369 0.000 1.086 109 F CA 0.588 58.442 58.000 -0.243 0.000 1.375 109 F CB -0.455 38.414 39.000 -0.218 0.000 1.045 109 F HN -0.183 nan 8.300 nan 0.000 0.516 110 R N 0.720 120.521 120.500 -1.165 0.000 2.241 110 R HA -0.035 4.305 4.340 0.001 0.000 0.224 110 R C 1.998 178.051 176.300 -0.412 0.000 1.101 110 R CA 1.042 56.499 56.100 -1.071 0.000 0.995 110 R CB -0.343 29.445 30.300 -0.853 0.000 0.870 110 R HN 0.413 nan 8.270 nan 0.000 0.463 111 R N 0.197 120.554 120.500 -0.238 0.000 2.280 111 R HA -0.045 4.296 4.340 0.001 0.000 0.207 111 R C 0.564 176.949 176.300 0.141 0.000 1.043 111 R CA 0.469 56.538 56.100 -0.052 0.000 1.006 111 R CB -0.149 30.184 30.300 0.055 0.000 0.885 111 R HN 0.275 nan 8.270 nan 0.000 0.467 112 H N -0.336 118.769 119.070 0.059 0.000 2.476 112 H HA 0.321 4.877 4.556 0.001 0.000 0.328 112 H C -1.407 174.033 175.328 0.185 0.000 1.073 112 H CA -0.944 55.178 56.048 0.123 0.000 1.229 112 H CB 1.768 31.596 29.762 0.111 0.000 1.432 112 H HN -0.184 nan 8.280 nan 0.000 0.477 113 S N 4.255 119.946 115.700 -0.014 0.000 2.474 113 S HA 0.242 4.712 4.470 0.001 0.000 0.321 113 S C 1.209 175.688 174.600 -0.202 0.000 1.080 113 S CA -0.265 57.880 58.200 -0.093 0.000 1.106 113 S CB 0.349 63.531 63.200 -0.031 0.000 0.984 113 S HN 0.648 nan 8.310 nan 0.000 0.464 114 V N 3.693 123.417 119.914 -0.316 0.000 3.041 114 V HA 0.052 4.172 4.120 0.001 0.000 0.260 114 V C 1.747 177.754 176.094 -0.145 0.000 1.105 114 V CA 1.917 64.046 62.300 -0.285 0.000 1.125 114 V CB -1.260 30.226 31.823 -0.562 0.000 0.730 114 V HN 0.951 nan 8.190 nan 0.000 0.479 115 T N -2.252 112.223 114.554 -0.130 0.000 3.054 115 T HA 0.300 4.651 4.350 0.001 0.000 0.259 115 T C 1.992 176.668 174.700 -0.039 0.000 1.092 115 T CA 0.959 63.015 62.100 -0.074 0.000 1.121 115 T CB -0.102 68.716 68.868 -0.084 0.000 0.912 115 T HN 0.718 nan 8.240 nan 0.000 0.489 116 A N 2.885 125.687 122.820 -0.030 0.000 1.972 116 A HA 0.130 4.451 4.320 0.001 0.000 0.219 116 A C 0.296 177.878 177.584 -0.004 0.000 1.169 116 A CA 0.860 52.893 52.037 -0.007 0.000 0.635 116 A CB -1.593 17.418 19.000 0.019 0.000 0.810 116 A HN 0.443 nan 8.150 nan 0.000 0.446 117 P HA -0.120 nan 4.420 nan 0.000 0.218 117 P C 1.166 178.470 177.300 0.006 0.000 1.146 117 P CA 1.798 64.904 63.100 0.009 0.000 0.813 117 P CB -0.004 31.709 31.700 0.022 0.000 0.778 118 A N -2.589 120.233 122.820 0.002 0.000 2.308 118 A HA 0.138 4.459 4.320 0.001 0.000 0.217 118 A C 0.836 178.417 177.584 -0.005 0.000 1.216 118 A CA -0.007 52.032 52.037 0.002 0.000 0.864 118 A CB -0.635 18.368 19.000 0.005 0.000 0.902 118 A HN 0.162 nan 8.150 nan 0.000 0.499 119 C N -0.634 118.657 119.300 -0.014 0.000 2.382 119 C HA 0.390 4.851 4.460 0.001 0.000 0.363 119 C C 1.914 176.888 174.990 -0.027 0.000 1.213 119 C CA -0.855 58.150 59.018 -0.023 0.000 2.363 119 C CB 0.809 28.525 27.740 -0.039 0.000 2.397 119 C HN 0.561 nan 8.230 nan 0.000 0.573 120 R N 0.793 121.275 120.500 -0.030 0.000 2.083 120 R HA 0.053 4.393 4.340 0.001 0.000 0.237 120 R C 0.932 177.165 176.300 -0.112 0.000 1.137 120 R CA 1.489 57.560 56.100 -0.048 0.000 0.951 120 R CB -0.737 29.544 30.300 -0.031 0.000 0.851 120 R HN 0.991 nan 8.270 nan 0.000 0.434 121 G N -1.204 107.512 108.800 -0.139 0.000 2.548 121 G HA2 0.509 4.470 3.960 0.001 0.000 0.301 121 G HA3 0.509 4.470 3.960 0.001 0.000 0.301 121 G C -1.673 173.164 174.900 -0.105 0.000 1.349 121 G CA -0.600 44.412 45.100 -0.146 0.000 0.792 121 G HN 0.123 nan 8.290 nan 0.000 0.481 122 I N -0.025 120.504 120.570 -0.068 0.000 2.569 122 I HA 0.719 4.889 4.170 0.001 0.000 0.290 122 I C -1.241 174.889 176.117 0.021 0.000 1.088 122 I CA -1.224 60.068 61.300 -0.012 0.000 1.047 122 I CB 2.099 40.127 38.000 0.048 0.000 1.237 122 I HN 0.626 nan 8.210 nan 0.000 0.421 123 V N 6.895 126.832 119.914 0.039 0.000 2.483 123 V HA 0.895 5.015 4.120 0.001 0.000 0.297 123 V C -0.966 175.232 176.094 0.174 0.000 1.027 123 V CA 0.380 62.760 62.300 0.133 0.000 0.855 123 V CB 1.601 33.490 31.823 0.110 0.000 0.995 123 V HN 0.892 nan 8.190 nan 0.000 0.424 124 S N 3.754 119.557 115.700 0.171 0.000 2.537 124 S HA 0.892 5.363 4.470 0.001 0.000 0.270 124 S C 0.353 174.712 174.600 -0.400 0.000 1.142 124 S CA 0.155 58.358 58.200 0.006 0.000 0.870 124 S CB 1.489 64.750 63.200 0.101 0.000 1.112 124 S HN 2.541 nan 8.310 nan 0.000 0.466 125 G N 0.602 109.173 108.800 -0.381 0.000 2.211 125 G HA2 -0.170 3.790 3.960 0.001 0.000 0.201 125 G HA3 -0.170 3.790 3.960 0.001 0.000 0.201 125 G C 0.086 174.676 174.900 -0.517 0.000 0.997 125 G CA 0.015 44.815 45.100 -0.500 0.000 0.652 125 G HN 0.853 nan 8.290 nan 0.000 0.500 126 F N 2.208 122.196 119.950 0.064 0.000 2.664 126 F HA 0.452 4.980 4.527 0.001 0.000 0.301 126 F C 2.024 177.884 175.800 0.100 0.000 1.126 126 F CA 0.608 58.645 58.000 0.061 0.000 1.373 126 F CB 0.127 39.146 39.000 0.030 0.000 1.042 126 F HN 0.638 nan 8.300 nan 0.000 0.535 127 G N 1.793 110.710 108.800 0.195 0.000 2.582 127 G HA2 -0.332 3.629 3.960 0.001 0.000 0.288 127 G HA3 -0.332 3.629 3.960 0.001 0.000 0.288 127 G C -1.546 173.556 174.900 0.336 0.000 1.247 127 G CA -0.019 45.226 45.100 0.241 0.000 0.972 127 G HN 0.214 nan 8.290 nan 0.000 0.557 128 P HA -0.016 nan 4.420 nan 0.000 0.217 128 P C 2.186 179.754 177.300 0.447 0.000 1.148 128 P CA 1.448 64.792 63.100 0.407 0.000 0.828 128 P CB -0.123 31.795 31.700 0.364 0.000 0.783 129 L N -1.298 120.089 121.223 0.275 0.000 2.353 129 L HA -0.143 4.197 4.340 0.001 0.000 0.220 129 L C 2.183 179.090 176.870 0.062 0.000 1.133 129 L CA 1.064 55.917 54.840 0.022 0.000 0.798 129 L CB -0.850 41.231 42.059 0.037 0.000 0.922 129 L HN 0.007 nan 8.230 nan 0.000 0.445 130 S N -1.049 114.815 115.700 0.275 0.000 2.399 130 S HA -0.186 4.284 4.470 0.001 0.000 0.231 130 S C 1.776 176.403 174.600 0.045 0.000 1.022 130 S CA 1.213 59.539 58.200 0.210 0.000 0.983 130 S CB -0.316 62.995 63.200 0.185 0.000 0.803 130 S HN 0.384 nan 8.310 nan 0.000 0.480 131 Y N 1.722 122.067 120.300 0.075 0.000 2.200 131 Y HA -0.003 4.547 4.550 0.001 0.000 0.290 131 Y C 2.478 178.366 175.900 -0.021 0.000 1.137 131 Y CA 0.717 58.877 58.100 0.100 0.000 1.163 131 Y CB -0.352 38.278 38.460 0.283 0.000 0.988 131 Y HN 0.046 nan 8.280 nan 0.000 0.518 132 K N 0.727 121.040 120.400 -0.145 0.000 2.001 132 K HA -0.212 4.109 4.320 0.001 0.000 0.214 132 K C 1.908 178.322 176.600 -0.310 0.000 1.050 132 K CA 1.813 57.733 56.287 -0.612 0.000 0.934 132 K CB -0.736 31.007 32.500 -1.262 0.000 0.718 132 K HN 0.346 nan 8.250 nan 0.000 0.443 133 L N 0.079 121.151 121.223 -0.252 0.000 2.083 133 L HA -0.168 4.172 4.340 0.001 0.000 0.209 133 L C 2.637 179.465 176.870 -0.070 0.000 1.083 133 L CA 1.172 55.903 54.840 -0.182 0.000 0.752 133 L CB -0.722 41.201 42.059 -0.227 0.000 0.899 133 L HN 0.187 nan 8.230 nan 0.000 0.433 134 A N 0.650 123.443 122.820 -0.045 0.000 1.908 134 A HA -0.160 4.160 4.320 0.001 0.000 0.218 134 A C 2.287 179.922 177.584 0.084 0.000 1.181 134 A CA 1.453 53.499 52.037 0.014 0.000 0.627 134 A CB -0.656 18.327 19.000 -0.029 0.000 0.818 134 A HN 0.375 nan 8.150 nan 0.000 0.445 135 L N -0.751 120.509 121.223 0.062 0.000 2.093 135 L HA -0.127 4.214 4.340 0.001 0.000 0.208 135 L C 2.571 179.470 176.870 0.047 0.000 1.085 135 L CA 1.185 56.073 54.840 0.081 0.000 0.755 135 L CB -0.545 41.589 42.059 0.125 0.000 0.904 135 L HN 0.369 nan 8.230 nan 0.000 0.435 136 V N -0.817 119.103 119.914 0.010 0.000 2.358 136 V HA -0.335 3.786 4.120 0.001 0.000 0.246 136 V C 2.350 178.461 176.094 0.028 0.000 1.047 136 V CA 1.738 64.037 62.300 -0.002 0.000 1.035 136 V CB -0.402 31.394 31.823 -0.044 0.000 0.658 136 V HN 0.521 nan 8.190 nan 0.000 0.452 137 Y N 0.078 120.352 120.300 -0.044 0.000 2.181 137 Y HA -0.160 4.390 4.550 0.001 0.000 0.288 137 Y C 2.123 178.015 175.900 -0.015 0.000 1.146 137 Y CA 2.167 60.248 58.100 -0.032 0.000 1.164 137 Y CB -0.279 38.159 38.460 -0.035 0.000 0.982 137 Y HN 0.276 nan 8.280 nan 0.000 0.515 138 L N 0.291 121.492 121.223 -0.036 0.000 2.109 138 L HA -0.033 4.308 4.340 0.001 0.000 0.207 138 L C 2.664 179.455 176.870 -0.132 0.000 1.086 138 L CA 1.720 56.494 54.840 -0.109 0.000 0.760 138 L CB -1.833 40.264 42.059 0.063 0.000 0.910 138 L HN 0.401 nan 8.230 nan 0.000 0.437 139 A N -0.800 121.977 122.820 -0.071 0.000 1.877 139 A HA -0.251 4.069 4.320 0.001 0.000 0.216 139 A C 2.325 179.855 177.584 -0.091 0.000 1.186 139 A CA 1.712 53.717 52.037 -0.053 0.000 0.620 139 A CB -0.530 18.460 19.000 -0.017 0.000 0.822 139 A HN 0.433 nan 8.150 nan 0.000 0.443 140 E N -0.366 119.757 120.200 -0.128 0.000 2.110 140 E HA -0.083 4.267 4.350 0.001 0.000 0.193 140 E C 0.364 176.850 176.600 -0.191 0.000 0.988 140 E CA 1.323 57.639 56.400 -0.140 0.000 0.804 140 E CB -0.079 29.541 29.700 -0.134 0.000 0.745 140 E HN 0.604 nan 8.360 nan 0.000 0.458 141 T N -0.412 113.956 114.554 -0.311 0.000 2.902 141 T HA 0.646 4.997 4.350 0.001 0.000 0.280 141 T C 0.110 174.717 174.700 -0.156 0.000 0.992 141 T CA 0.029 61.955 62.100 -0.291 0.000 1.015 141 T CB 1.460 70.019 68.868 -0.514 0.000 1.044 141 T HN 0.231 nan 8.240 nan 0.000 0.520 142 L N 0.000 121.159 121.223 -0.106 0.000 2.949 142 L HA 0.000 4.340 4.340 0.001 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502