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 1tjl_1_E DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.320 176.300 0.033 0.000 0.893 7 R CA 0.000 56.123 56.100 0.039 0.000 0.921 7 R CB 0.000 30.325 30.300 0.041 0.000 0.687 8 K N 2.502 122.917 120.400 0.025 0.000 2.086 8 K HA 0.028 4.347 4.320 -0.002 0.000 0.215 8 K C -0.005 176.606 176.600 0.018 0.000 1.207 8 K CA 0.461 56.761 56.287 0.021 0.000 1.206 8 K CB -0.233 32.277 32.500 0.017 0.000 1.253 8 K HN 0.531 nan 8.250 nan 0.000 0.234 9 T N -3.061 111.504 114.554 0.019 0.000 2.863 9 T HA 0.135 4.483 4.350 -0.002 0.000 0.285 9 T C 1.396 176.104 174.700 0.014 0.000 1.009 9 T CA -0.866 61.244 62.100 0.016 0.000 0.989 9 T CB 1.854 70.732 68.868 0.016 0.000 1.004 9 T HN 0.226 nan 8.240 nan 0.000 0.455 10 S N 2.277 117.984 115.700 0.011 0.000 2.359 10 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 10 S C 1.022 175.628 174.600 0.010 0.000 1.035 10 S CA 0.548 58.754 58.200 0.010 0.000 1.018 10 S CB -0.726 62.479 63.200 0.008 0.000 0.876 10 S HN 0.680 nan 8.310 nan 0.000 0.448 11 S N 3.814 119.520 115.700 0.010 0.000 2.448 11 S HA 0.476 4.945 4.470 -0.002 0.000 0.279 11 S C 0.182 174.785 174.600 0.006 0.000 1.195 11 S CA -0.616 57.590 58.200 0.009 0.000 1.051 11 S CB 0.133 63.340 63.200 0.012 0.000 0.948 11 S HN 0.647 nan 8.310 nan 0.000 0.493 12 L N 1.972 123.194 121.223 -0.000 0.000 3.595 12 L HA -0.164 4.175 4.340 -0.002 0.000 0.425 12 L C 1.180 178.052 176.870 0.002 0.000 1.139 12 L CA 0.048 54.885 54.840 -0.006 0.000 0.733 12 L CB -0.659 41.376 42.059 -0.041 0.000 1.061 12 L HN 0.672 nan 8.230 nan 0.000 0.766 13 S N 2.436 118.153 115.700 0.028 0.000 2.528 13 S HA -0.124 4.345 4.470 -0.002 0.000 0.244 13 S C 1.393 176.030 174.600 0.062 0.000 0.982 13 S CA 1.334 59.564 58.200 0.050 0.000 0.953 13 S CB -0.649 62.596 63.200 0.074 0.000 0.754 13 S HN 0.729 nan 8.310 nan 0.000 0.529 14 I N 0.834 121.407 120.570 0.006 0.000 2.252 14 I HA -0.099 4.070 4.170 -0.002 0.000 0.245 14 I C 2.367 178.446 176.117 -0.064 0.000 1.102 14 I CA 1.143 62.389 61.300 -0.091 0.000 1.385 14 I CB -0.319 37.432 38.000 -0.414 0.000 1.064 14 I HN 0.285 nan 8.210 nan 0.000 0.414 15 L N 0.351 121.545 121.223 -0.050 0.000 2.217 15 L HA -0.130 4.208 4.340 -0.002 0.000 0.211 15 L C 2.706 179.576 176.870 0.000 0.000 1.107 15 L CA 0.884 55.709 54.840 -0.025 0.000 0.783 15 L CB -0.410 41.644 42.059 -0.008 0.000 0.919 15 L HN 0.243 nan 8.230 nan 0.000 0.442 16 A N 0.191 123.021 122.820 0.017 0.000 1.872 16 A HA -0.137 4.181 4.320 -0.002 0.000 0.214 16 A C 2.142 179.755 177.584 0.048 0.000 1.187 16 A CA 1.035 53.089 52.037 0.029 0.000 0.614 16 A CB -0.494 18.526 19.000 0.034 0.000 0.826 16 A HN 0.283 nan 8.150 nan 0.000 0.442 17 I N 0.136 120.758 120.570 0.086 0.000 2.151 17 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 17 I C 1.702 177.879 176.117 0.101 0.000 1.080 17 I CA 0.876 62.255 61.300 0.131 0.000 1.339 17 I CB -0.302 37.865 38.000 0.278 0.000 1.039 17 I HN 0.359 nan 8.210 nan 0.000 0.409 18 A N 0.107 122.975 122.820 0.081 0.000 2.271 18 A HA 0.515 4.834 4.320 -0.002 0.000 0.288 18 A C 1.050 178.638 177.584 0.007 0.000 1.094 18 A CA 0.064 52.125 52.037 0.040 0.000 0.828 18 A CB 0.370 19.379 19.000 0.014 0.000 1.091 18 A HN 0.369 nan 8.150 nan 0.000 0.493 19 G N 0.122 108.914 108.800 -0.013 0.000 3.332 19 G HA2 0.406 4.364 3.960 -0.002 0.000 0.242 19 G HA3 0.406 4.364 3.960 -0.002 0.000 0.242 19 G C 0.066 174.941 174.900 -0.041 0.000 1.276 19 G CA 0.072 45.160 45.100 -0.020 0.000 0.988 19 G HN 0.509 nan 8.290 nan 0.000 0.517 20 V N 0.039 119.919 119.914 -0.056 0.000 2.686 20 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 20 V C 0.061 176.135 176.094 -0.035 0.000 1.057 20 V CA -0.668 61.580 62.300 -0.087 0.000 1.012 20 V CB 1.779 33.507 31.823 -0.157 0.000 1.006 20 V HN 0.320 nan 8.190 nan 0.000 0.477 21 E N 3.680 123.872 120.200 -0.013 0.000 2.207 21 E HA 0.405 4.754 4.350 -0.002 0.000 0.270 21 E C -2.594 174.051 176.600 0.074 0.000 0.927 21 E CA -2.073 54.340 56.400 0.021 0.000 0.799 21 E CB 1.769 31.477 29.700 0.014 0.000 1.172 21 E HN 0.491 nan 8.360 nan 0.000 0.404 22 P HA -0.164 nan 4.420 nan 0.000 0.261 22 P C -1.105 176.269 177.300 0.123 0.000 1.173 22 P CA 0.536 63.692 63.100 0.093 0.000 0.760 22 P CB 0.080 31.809 31.700 0.050 0.000 0.783 23 Y N 4.004 124.306 120.300 0.003 0.000 2.526 23 Y HA -0.014 4.536 4.550 -0.001 0.000 0.330 23 Y C 0.988 176.850 175.900 -0.063 0.000 1.156 23 Y CA 0.070 58.109 58.100 -0.101 0.000 1.419 23 Y CB 0.437 38.612 38.460 -0.475 0.000 1.250 23 Y HN 0.339 nan 8.280 nan 0.000 0.540 24 Q N 5.301 124.718 119.800 -0.639 0.000 2.566 24 Q HA 0.122 4.460 4.340 -0.002 0.000 0.221 24 Q C -0.663 175.024 176.000 -0.521 0.000 1.195 24 Q CA -0.534 55.007 55.803 -0.436 0.000 0.967 24 Q CB -0.243 28.301 28.738 -0.324 0.000 1.337 24 Q HN 0.784 nan 8.270 nan 0.000 0.553 25 E N 2.745 122.829 120.200 -0.194 0.000 2.415 25 E HA 0.058 4.406 4.350 -0.002 0.000 0.260 25 E C -0.574 176.014 176.600 -0.020 0.000 1.016 25 E CA -0.376 56.032 56.400 0.013 0.000 0.924 25 E CB 0.686 30.475 29.700 0.148 0.000 0.961 25 E HN 0.204 nan 8.360 nan 0.000 0.459 26 K N 3.944 124.345 120.400 0.002 0.000 2.126 26 K HA 0.198 4.516 4.320 -0.002 0.000 0.257 26 K C -1.854 174.762 176.600 0.027 0.000 1.007 26 K CA -2.043 54.243 56.287 -0.001 0.000 0.928 26 K CB -0.088 32.413 32.500 0.003 0.000 1.013 26 K HN 0.295 nan 8.250 nan 0.000 0.473 27 P HA -0.218 nan 4.420 nan 0.000 0.210 27 P C 0.915 178.232 177.300 0.029 0.000 1.151 27 P CA 1.846 64.957 63.100 0.018 0.000 0.949 27 P CB -0.061 31.646 31.700 0.010 0.000 0.786 28 G N -0.959 107.860 108.800 0.032 0.000 3.518 28 G HA2 0.022 3.980 3.960 -0.002 0.000 0.273 28 G HA3 0.022 3.980 3.960 -0.002 0.000 0.273 28 G C 0.002 174.937 174.900 0.057 0.000 1.199 28 G CA -0.183 44.941 45.100 0.039 0.000 0.899 28 G HN 0.230 nan 8.290 nan 0.000 0.533 29 E N 1.549 121.794 120.200 0.075 0.000 2.417 29 E HA 0.110 4.459 4.350 -0.002 0.000 0.261 29 E C 0.458 177.127 176.600 0.116 0.000 1.000 29 E CA -0.102 56.358 56.400 0.100 0.000 0.919 29 E CB 0.580 30.362 29.700 0.136 0.000 0.955 29 E HN 0.674 nan 8.360 nan 0.000 0.455 30 E N 3.200 123.465 120.200 0.110 0.000 2.422 30 E HA -0.147 4.202 4.350 -0.002 0.000 0.260 30 E C 0.471 177.188 176.600 0.196 0.000 1.108 30 E CA -0.341 56.138 56.400 0.133 0.000 0.943 30 E CB 0.328 30.095 29.700 0.111 0.000 0.961 30 E HN 0.438 nan 8.360 nan 0.000 0.443 31 Y N 1.816 122.144 120.300 0.046 0.000 2.229 31 Y HA -0.105 4.443 4.550 -0.003 0.000 0.203 31 Y C 1.029 176.953 175.900 0.040 0.000 0.940 31 Y CA 1.168 59.278 58.100 0.017 0.000 0.928 31 Y CB 0.009 38.459 38.460 -0.017 0.000 0.947 31 Y HN 0.479 nan 8.280 nan 0.000 0.549 32 M N 2.678 122.196 119.600 -0.138 0.000 2.193 32 M HA 0.139 4.618 4.480 -0.002 0.000 0.342 32 M C -0.895 175.399 176.300 -0.010 0.000 1.413 32 M CA 0.082 55.284 55.300 -0.164 0.000 1.191 32 M CB -0.790 31.726 32.600 -0.140 0.000 1.633 32 M HN 0.424 nan 8.290 nan 0.000 0.458 33 N N 1.154 119.848 118.700 -0.010 0.000 2.531 33 N HA 0.402 5.140 4.740 -0.002 0.000 0.290 33 N C 0.378 175.892 175.510 0.007 0.000 1.257 33 N CA -0.752 52.308 53.050 0.017 0.000 0.863 33 N CB 0.506 39.013 38.487 0.033 0.000 1.320 33 N HN 0.162 nan 8.380 nan 0.000 0.538 34 E N 0.190 120.399 120.200 0.015 0.000 2.086 34 E HA -0.210 4.138 4.350 -0.002 0.000 0.200 34 E C 1.717 178.321 176.600 0.006 0.000 1.012 34 E CA 2.304 58.710 56.400 0.011 0.000 0.812 34 E CB -0.781 28.928 29.700 0.015 0.000 0.743 34 E HN 0.693 nan 8.360 nan 0.000 0.453 35 A N 0.175 123.004 122.820 0.015 0.000 1.930 35 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 35 A C 2.169 179.732 177.584 -0.035 0.000 1.175 35 A CA 1.761 53.812 52.037 0.023 0.000 0.627 35 A CB -0.468 18.573 19.000 0.069 0.000 0.815 35 A HN 0.276 nan 8.150 nan 0.000 0.443 36 Q N -0.564 119.177 119.800 -0.099 0.000 2.049 36 Q HA -0.122 4.217 4.340 -0.002 0.000 0.198 36 Q C 1.905 177.889 176.000 -0.027 0.000 0.971 36 Q CA 1.628 57.289 55.803 -0.237 0.000 0.833 36 Q CB -0.254 28.361 28.738 -0.204 0.000 0.896 36 Q HN 0.703 nan 8.270 nan 0.000 0.434 37 L N -1.337 119.900 121.223 0.023 0.000 2.291 37 L HA 0.151 4.490 4.340 -0.002 0.000 0.214 37 L C 2.101 178.962 176.870 -0.015 0.000 1.120 37 L CA 1.571 56.428 54.840 0.029 0.000 0.799 37 L CB -1.078 40.970 42.059 -0.018 0.000 0.925 37 L HN 0.018 nan 8.230 nan 0.000 0.446 38 A N -0.660 122.152 122.820 -0.014 0.000 1.969 38 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 38 A C 2.400 179.963 177.584 -0.035 0.000 1.169 38 A CA 1.362 53.385 52.037 -0.024 0.000 0.635 38 A CB -0.993 18.001 19.000 -0.011 0.000 0.810 38 A HN 0.648 nan 8.150 nan 0.000 0.445 39 H N -1.079 117.886 119.070 -0.175 0.000 2.299 39 H HA -0.088 4.466 4.556 -0.003 0.000 0.302 39 H C 1.701 176.827 175.328 -0.336 0.000 1.078 39 H CA 1.969 57.842 56.048 -0.292 0.000 1.323 39 H CB -0.348 29.114 29.762 -0.500 0.000 1.381 39 H HN 0.512 nan 8.280 nan 0.000 0.498 40 F N 0.659 120.633 119.950 0.041 0.000 2.325 40 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 40 F C 3.046 178.724 175.800 -0.204 0.000 1.090 40 F CA 0.637 58.592 58.000 -0.075 0.000 1.392 40 F CB -0.090 38.778 39.000 -0.219 0.000 1.053 40 F HN 0.070 nan 8.300 nan 0.000 0.521 41 R N 0.340 120.804 120.500 -0.060 0.000 2.075 41 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 41 R C 2.509 178.781 176.300 -0.047 0.000 1.126 41 R CA 0.924 56.972 56.100 -0.087 0.000 0.963 41 R CB -0.115 30.135 30.300 -0.084 0.000 0.858 41 R HN 0.051 nan 8.270 nan 0.000 0.435 42 R N 0.819 121.278 120.500 -0.069 0.000 2.073 42 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 42 R C 2.247 178.519 176.300 -0.047 0.000 1.134 42 R CA 1.468 57.524 56.100 -0.074 0.000 0.952 42 R CB -0.560 29.659 30.300 -0.135 0.000 0.850 42 R HN 0.329 nan 8.270 nan 0.000 0.433 43 I N 0.719 121.251 120.570 -0.062 0.000 2.179 43 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 43 I C 2.452 178.631 176.117 0.104 0.000 1.088 43 I CA 1.142 62.441 61.300 -0.002 0.000 1.357 43 I CB -0.305 37.695 38.000 0.001 0.000 1.051 43 I HN 0.150 nan 8.210 nan 0.000 0.409 44 L N 0.380 121.670 121.223 0.112 0.000 2.046 44 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 44 L C 2.566 179.535 176.870 0.165 0.000 1.077 44 L CA 1.525 56.469 54.840 0.174 0.000 0.747 44 L CB -0.402 41.719 42.059 0.103 0.000 0.896 44 L HN 0.281 nan 8.230 nan 0.000 0.432 45 E N -0.244 120.007 120.200 0.085 0.000 2.072 45 E HA -0.207 4.141 4.350 -0.002 0.000 0.191 45 E C 2.252 178.897 176.600 0.076 0.000 0.985 45 E CA 1.113 57.549 56.400 0.060 0.000 0.801 45 E CB -0.154 29.558 29.700 0.020 0.000 0.750 45 E HN 0.503 nan 8.360 nan 0.000 0.452 46 A N 0.797 123.670 122.820 0.089 0.000 1.902 46 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 46 A C 1.834 179.521 177.584 0.171 0.000 1.181 46 A CA 1.139 53.234 52.037 0.097 0.000 0.623 46 A CB -0.860 18.186 19.000 0.078 0.000 0.818 46 A HN 0.418 nan 8.150 nan 0.000 0.443 47 W N 0.888 122.192 121.300 0.006 0.000 2.358 47 W HA -0.131 4.528 4.660 -0.002 0.000 0.303 47 W C 2.516 179.044 176.519 0.015 0.000 1.208 47 W CA 1.685 59.040 57.345 0.017 0.000 1.274 47 W CB -0.285 29.195 29.460 0.034 0.000 1.138 47 W HN 0.365 nan 8.180 nan 0.000 0.515 48 R N 0.444 120.989 120.500 0.074 0.000 2.073 48 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 48 R C 1.755 178.008 176.300 -0.077 0.000 1.134 48 R CA 1.855 57.923 56.100 -0.054 0.000 0.952 48 R CB -1.086 29.222 30.300 0.014 0.000 0.850 48 R HN 0.167 nan 8.270 nan 0.000 0.433 49 N N 0.847 119.532 118.700 -0.024 0.000 2.223 49 N HA -0.180 4.559 4.740 -0.002 0.000 0.185 49 N C 1.794 177.276 175.510 -0.047 0.000 1.016 49 N CA 1.042 54.076 53.050 -0.027 0.000 0.863 49 N CB -0.174 38.311 38.487 -0.002 0.000 0.983 49 N HN 0.446 nan 8.380 nan 0.000 0.429 50 Q N 0.578 120.345 119.800 -0.055 0.000 2.046 50 Q HA -0.006 4.333 4.340 -0.002 0.000 0.200 50 Q C 2.237 178.160 176.000 -0.129 0.000 0.975 50 Q CA 0.762 56.525 55.803 -0.067 0.000 0.836 50 Q CB 0.034 28.755 28.738 -0.028 0.000 0.896 50 Q HN 0.331 nan 8.270 nan 0.000 0.428 51 L N -0.060 121.023 121.223 -0.235 0.000 2.046 51 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 51 L C 2.534 179.314 176.870 -0.150 0.000 1.077 51 L CA 1.289 55.975 54.840 -0.257 0.000 0.747 51 L CB -0.388 41.432 42.059 -0.398 0.000 0.896 51 L HN 0.112 nan 8.230 nan 0.000 0.432 52 R N 0.060 120.490 120.500 -0.117 0.000 2.096 52 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 52 R C 1.885 178.151 176.300 -0.056 0.000 1.127 52 R CA 1.724 57.779 56.100 -0.074 0.000 0.968 52 R CB -0.425 29.842 30.300 -0.055 0.000 0.861 52 R HN 0.348 nan 8.270 nan 0.000 0.440 53 D N 0.192 120.559 120.400 -0.054 0.000 2.144 53 D HA -0.121 4.517 4.640 -0.002 0.000 0.200 53 D C 1.593 177.870 176.300 -0.039 0.000 0.978 53 D CA 1.095 55.072 54.000 -0.039 0.000 0.833 53 D CB 0.019 40.799 40.800 -0.033 0.000 0.961 53 D HN 0.309 nan 8.370 nan 0.000 0.470 54 E N -0.075 120.093 120.200 -0.052 0.000 2.072 54 E HA -0.095 4.253 4.350 -0.002 0.000 0.191 54 E C 2.139 178.718 176.600 -0.035 0.000 0.985 54 E CA 0.516 56.890 56.400 -0.045 0.000 0.801 54 E CB 0.126 29.790 29.700 -0.061 0.000 0.750 54 E HN 0.086 nan 8.360 nan 0.000 0.452 55 V N 1.943 121.831 119.914 -0.043 0.000 2.407 55 V HA -0.238 3.880 4.120 -0.002 0.000 0.248 55 V C 1.526 177.611 176.094 -0.015 0.000 1.055 55 V CA 1.914 64.196 62.300 -0.030 0.000 1.049 55 V CB -0.410 31.390 31.823 -0.038 0.000 0.662 55 V HN 0.192 nan 8.190 nan 0.000 0.455 56 D N -0.066 120.323 120.400 -0.018 0.000 2.097 56 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 56 D C 2.422 178.719 176.300 -0.004 0.000 0.984 56 D CA 1.141 55.135 54.000 -0.010 0.000 0.826 56 D CB -0.282 40.510 40.800 -0.014 0.000 0.973 56 D HN 0.346 nan 8.370 nan 0.000 0.460 57 R N 0.076 120.570 120.500 -0.010 0.000 2.096 57 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 57 R C 2.250 178.561 176.300 0.019 0.000 1.127 57 R CA 1.413 57.508 56.100 -0.009 0.000 0.968 57 R CB -0.489 29.797 30.300 -0.023 0.000 0.861 57 R HN 0.165 nan 8.270 nan 0.000 0.440 58 T N 0.766 115.332 114.554 0.021 0.000 2.674 58 T HA -0.107 4.241 4.350 -0.002 0.000 0.265 58 T C 2.023 176.742 174.700 0.030 0.000 1.039 58 T CA 1.494 63.616 62.100 0.037 0.000 1.150 58 T CB -0.221 68.656 68.868 0.014 0.000 0.864 58 T HN -0.004 nan 8.240 nan 0.000 0.427 59 V N 1.868 121.794 119.914 0.021 0.000 2.392 59 V HA -0.205 3.914 4.120 -0.002 0.000 0.249 59 V C 2.759 178.869 176.094 0.026 0.000 1.059 59 V CA 2.133 64.447 62.300 0.024 0.000 1.051 59 V CB -1.322 30.514 31.823 0.021 0.000 0.658 59 V HN 0.574 nan 8.190 nan 0.000 0.455 60 T N -1.558 113.014 114.554 0.030 0.000 2.821 60 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 60 T C 1.806 176.543 174.700 0.060 0.000 1.046 60 T CA 1.814 63.933 62.100 0.032 0.000 1.139 60 T CB -0.422 68.455 68.868 0.015 0.000 0.871 60 T HN 0.686 nan 8.240 nan 0.000 0.454 61 H N 0.616 119.644 119.070 -0.071 0.000 2.357 61 H HA 0.030 4.584 4.556 -0.002 0.000 0.301 61 H C 2.304 177.526 175.328 -0.176 0.000 1.082 61 H CA 1.021 57.004 56.048 -0.108 0.000 1.342 61 H CB -0.089 29.606 29.762 -0.112 0.000 1.389 61 H HN 0.261 nan 8.280 nan 0.000 0.511 62 M N 0.577 120.085 119.600 -0.154 0.000 2.149 62 M HA -0.225 4.254 4.480 -0.002 0.000 0.261 62 M C 2.546 178.743 176.300 -0.171 0.000 1.064 62 M CA 1.959 57.041 55.300 -0.364 0.000 1.102 62 M CB -0.178 32.326 32.600 -0.161 0.000 1.369 62 M HN 0.510 nan 8.290 nan 0.000 0.408 63 Q N -0.036 119.749 119.800 -0.024 0.000 2.172 63 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 63 Q C 1.005 177.021 176.000 0.027 0.000 0.964 63 Q CA 1.340 57.164 55.803 0.035 0.000 0.855 63 Q CB -0.204 28.562 28.738 0.046 0.000 0.918 63 Q HN 0.405 nan 8.270 nan 0.000 0.444 64 D N 1.283 121.690 120.400 0.013 0.000 2.144 64 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 64 D C 1.513 177.813 176.300 -0.001 0.000 0.978 64 D CA 1.115 55.136 54.000 0.034 0.000 0.833 64 D CB 0.020 40.862 40.800 0.071 0.000 0.961 64 D HN 0.463 nan 8.370 nan 0.000 0.470 65 E N 0.519 120.653 120.200 -0.110 0.000 2.072 65 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 65 E C 2.046 178.591 176.600 -0.092 0.000 0.985 65 E CA 0.845 57.125 56.400 -0.201 0.000 0.801 65 E CB 0.036 29.400 29.700 -0.560 0.000 0.750 65 E HN 0.161 nan 8.360 nan 0.000 0.452 66 A N 0.629 123.457 122.820 0.013 0.000 2.015 66 A HA -0.049 4.269 4.320 -0.002 0.000 0.219 66 A C 2.170 179.833 177.584 0.132 0.000 1.163 66 A CA 1.544 53.641 52.037 0.101 0.000 0.646 66 A CB -0.309 18.801 19.000 0.183 0.000 0.806 66 A HN 0.316 nan 8.150 nan 0.000 0.448 67 A N -0.475 122.434 122.820 0.148 0.000 1.911 67 A HA 0.097 4.416 4.320 -0.002 0.000 0.212 67 A C 0.920 178.700 177.584 0.327 0.000 1.189 67 A CA 0.146 52.328 52.037 0.242 0.000 0.639 67 A CB -0.135 18.948 19.000 0.139 0.000 0.839 67 A HN 0.435 nan 8.150 nan 0.000 0.449 68 N N 0.345 119.157 118.700 0.186 0.000 2.422 68 N HA 0.343 5.081 4.740 -0.002 0.000 0.264 68 N C -1.673 173.939 175.510 0.170 0.000 1.063 68 N CA 0.152 53.315 53.050 0.189 0.000 0.959 68 N CB 0.549 39.087 38.487 0.085 0.000 1.087 68 N HN 0.136 nan 8.380 nan 0.000 0.483 69 F N 2.812 122.777 119.950 0.025 0.000 2.411 69 F HA 0.377 4.903 4.527 -0.002 0.000 0.350 69 F C -1.204 174.610 175.800 0.023 0.000 1.114 69 F CA -1.812 56.204 58.000 0.028 0.000 1.135 69 F CB 0.359 39.373 39.000 0.024 0.000 1.120 69 F HN 0.304 nan 8.300 nan 0.000 0.495 70 P HA 0.149 nan 4.420 nan 0.000 0.274 70 P C -0.999 176.346 177.300 0.074 0.000 1.246 70 P CA -0.548 62.575 63.100 0.039 0.000 0.795 70 P CB 0.562 32.254 31.700 -0.014 0.000 1.006 71 D N 0.504 120.936 120.400 0.054 0.000 2.372 71 D HA 0.086 4.724 4.640 -0.002 0.000 0.243 71 D C -1.500 174.826 176.300 0.044 0.000 1.121 71 D CA -1.863 52.169 54.000 0.053 0.000 0.898 71 D CB 0.354 41.177 40.800 0.037 0.000 1.202 71 D HN 0.102 nan 8.370 nan 0.000 0.428 72 P HA -0.222 nan 4.420 nan 0.000 0.218 72 P C 1.242 178.557 177.300 0.025 0.000 1.152 72 P CA 0.888 64.011 63.100 0.038 0.000 0.857 72 P CB 0.215 31.936 31.700 0.035 0.000 0.787 73 V N -0.626 119.301 119.914 0.022 0.000 2.427 73 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 73 V C 1.291 177.393 176.094 0.013 0.000 1.051 73 V CA 2.101 64.411 62.300 0.016 0.000 1.048 73 V CB -1.103 30.729 31.823 0.015 0.000 0.666 73 V HN 0.067 nan 8.190 nan 0.000 0.456 74 D N -0.923 119.485 120.400 0.014 0.000 2.358 74 D HA 0.049 4.687 4.640 -0.002 0.000 0.224 74 D C 2.049 178.351 176.300 0.003 0.000 1.123 74 D CA -0.063 53.942 54.000 0.008 0.000 0.833 74 D CB -0.104 40.702 40.800 0.009 0.000 0.946 74 D HN 0.198 nan 8.370 nan 0.000 0.505 75 R N 0.670 121.172 120.500 0.005 0.000 2.189 75 R HA -0.056 4.283 4.340 -0.002 0.000 0.223 75 R C 1.531 177.828 176.300 -0.005 0.000 1.092 75 R CA 1.110 57.207 56.100 -0.005 0.000 0.989 75 R CB 0.047 30.347 30.300 0.001 0.000 0.876 75 R HN 0.163 nan 8.270 nan 0.000 0.457 76 A N 0.585 123.405 122.820 -0.000 0.000 1.970 76 A HA 0.105 4.423 4.320 -0.002 0.000 0.216 76 A C 2.254 179.839 177.584 0.003 0.000 1.170 76 A CA 1.081 53.118 52.037 0.000 0.000 0.645 76 A CB -0.337 18.663 19.000 0.001 0.000 0.816 76 A HN 0.478 nan 8.150 nan 0.000 0.447 77 A N 0.283 123.104 122.820 0.003 0.000 1.970 77 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 77 A C 2.133 179.719 177.584 0.003 0.000 1.170 77 A CA 1.569 53.608 52.037 0.003 0.000 0.645 77 A CB -0.461 18.540 19.000 0.001 0.000 0.816 77 A HN 0.689 nan 8.150 nan 0.000 0.447 78 Q N -0.149 119.652 119.800 0.001 0.000 2.083 78 Q HA -0.070 4.268 4.340 -0.002 0.000 0.198 78 Q C 1.753 177.791 176.000 0.064 0.000 0.969 78 Q CA 1.760 57.566 55.803 0.005 0.000 0.838 78 Q CB -0.494 28.235 28.738 -0.015 0.000 0.900 78 Q HN 0.663 nan 8.270 nan 0.000 0.436 79 E N 0.786 121.014 120.200 0.048 0.000 2.077 79 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 79 E C 1.965 178.599 176.600 0.057 0.000 0.989 79 E CA 1.163 57.593 56.400 0.050 0.000 0.800 79 E CB 0.053 29.748 29.700 -0.008 0.000 0.746 79 E HN 0.531 nan 8.360 nan 0.000 0.452 80 E N 0.206 120.426 120.200 0.033 0.000 2.051 80 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 80 E C 2.048 178.671 176.600 0.039 0.000 0.991 80 E CA 1.027 57.442 56.400 0.026 0.000 0.799 80 E CB 0.006 29.714 29.700 0.013 0.000 0.748 80 E HN 0.236 nan 8.360 nan 0.000 0.449 81 E N -0.124 120.096 120.200 0.034 0.000 2.152 81 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 81 E C 1.815 178.441 176.600 0.043 0.000 0.983 81 E CA 0.419 56.826 56.400 0.012 0.000 0.818 81 E CB -0.077 29.603 29.700 -0.033 0.000 0.758 81 E HN 0.285 nan 8.360 nan 0.000 0.467 82 F N 1.104 121.002 119.950 -0.087 0.000 2.186 82 F HA -0.210 4.316 4.527 -0.002 0.000 0.299 82 F C 2.691 178.448 175.800 -0.071 0.000 1.090 82 F CA 1.242 59.184 58.000 -0.098 0.000 1.307 82 F CB 0.089 39.027 39.000 -0.104 0.000 1.019 82 F HN 0.122 nan 8.300 nan 0.000 0.489 83 S N 0.729 116.542 115.700 0.188 0.000 2.383 83 S HA -0.190 4.278 4.470 -0.002 0.000 0.227 83 S C 1.893 176.535 174.600 0.071 0.000 1.026 83 S CA 1.175 59.420 58.200 0.075 0.000 0.981 83 S CB -1.030 62.180 63.200 0.018 0.000 0.818 83 S HN 0.435 nan 8.310 nan 0.000 0.472 84 L N 1.554 122.813 121.223 0.061 0.000 2.017 84 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 84 L C 2.995 179.888 176.870 0.038 0.000 1.073 84 L CA 1.802 56.664 54.840 0.036 0.000 0.745 84 L CB -0.819 41.253 42.059 0.022 0.000 0.894 84 L HN 0.392 nan 8.230 nan 0.000 0.432 85 E N 0.175 120.401 120.200 0.043 0.000 2.058 85 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 85 E C 2.150 178.785 176.600 0.058 0.000 0.997 85 E CA 1.375 57.789 56.400 0.023 0.000 0.801 85 E CB -0.330 29.341 29.700 -0.049 0.000 0.746 85 E HN 0.262 nan 8.360 nan 0.000 0.450 86 L N 1.579 122.872 121.223 0.117 0.000 1.970 86 L HA -0.211 4.127 4.340 -0.002 0.000 0.212 86 L C 2.278 179.175 176.870 0.045 0.000 1.071 86 L CA 1.810 56.707 54.840 0.096 0.000 0.751 86 L CB -0.297 41.815 42.059 0.089 0.000 0.889 86 L HN -0.047 nan 8.230 nan 0.000 0.432 87 R N -0.088 120.433 120.500 0.035 0.000 2.080 87 R HA -0.218 4.120 4.340 -0.002 0.000 0.236 87 R C 2.209 178.519 176.300 0.018 0.000 1.137 87 R CA 1.928 58.040 56.100 0.020 0.000 0.943 87 R CB -1.720 28.590 30.300 0.017 0.000 0.846 87 R HN 0.660 nan 8.270 nan 0.000 0.431 88 N N 0.559 119.271 118.700 0.019 0.000 2.043 88 N HA -0.201 4.538 4.740 -0.002 0.000 0.193 88 N C 2.024 177.538 175.510 0.008 0.000 1.037 88 N CA 1.088 54.146 53.050 0.013 0.000 0.851 88 N CB 0.021 38.516 38.487 0.013 0.000 1.027 88 N HN 0.143 nan 8.380 nan 0.000 0.422 89 R N 0.602 121.109 120.500 0.012 0.000 2.113 89 R HA -0.160 4.179 4.340 -0.002 0.000 0.244 89 R C 1.237 177.538 176.300 0.001 0.000 1.142 89 R CA 2.102 58.206 56.100 0.006 0.000 0.953 89 R CB -0.157 30.154 30.300 0.019 0.000 0.860 89 R HN 0.390 nan 8.270 nan 0.000 0.438 90 D N -0.313 120.091 120.400 0.007 0.000 2.218 90 D HA -0.142 4.496 4.640 -0.002 0.000 0.204 90 D C 1.953 178.252 176.300 -0.000 0.000 0.976 90 D CA 1.071 55.073 54.000 0.003 0.000 0.853 90 D CB -0.077 40.727 40.800 0.006 0.000 0.939 90 D HN 0.402 nan 8.370 nan 0.000 0.481 91 R N 0.908 121.409 120.500 0.001 0.000 2.073 91 R HA -0.012 4.327 4.340 -0.002 0.000 0.229 91 R C 2.143 178.437 176.300 -0.010 0.000 1.120 91 R CA 0.693 56.793 56.100 0.001 0.000 0.967 91 R CB -0.265 30.040 30.300 0.007 0.000 0.862 91 R HN 0.263 nan 8.270 nan 0.000 0.436 92 E N 0.592 120.778 120.200 -0.023 0.000 2.110 92 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 92 E C 2.066 178.632 176.600 -0.057 0.000 0.988 92 E CA 0.791 57.159 56.400 -0.053 0.000 0.804 92 E CB 0.055 29.717 29.700 -0.062 0.000 0.745 92 E HN 0.192 nan 8.360 nan 0.000 0.458 93 R N 1.042 121.520 120.500 -0.036 0.000 2.096 93 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 93 R C 2.048 178.334 176.300 -0.023 0.000 1.127 93 R CA 0.970 57.052 56.100 -0.031 0.000 0.968 93 R CB -0.545 29.745 30.300 -0.017 0.000 0.861 93 R HN 0.149 nan 8.270 nan 0.000 0.440 94 K N 1.011 121.403 120.400 -0.013 0.000 2.057 94 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 94 K C 2.191 178.793 176.600 0.002 0.000 1.050 94 K CA 0.792 57.079 56.287 -0.001 0.000 0.935 94 K CB -0.146 32.358 32.500 0.007 0.000 0.715 94 K HN 0.137 nan 8.250 nan 0.000 0.439 95 L N 0.867 122.084 121.223 -0.010 0.000 2.017 95 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 95 L C 2.035 178.886 176.870 -0.031 0.000 1.073 95 L CA 1.464 56.299 54.840 -0.008 0.000 0.745 95 L CB -0.270 41.761 42.059 -0.046 0.000 0.894 95 L HN 0.190 nan 8.230 nan 0.000 0.432 96 I N 0.147 120.672 120.570 -0.074 0.000 2.226 96 I HA -0.262 3.906 4.170 -0.002 0.000 0.245 96 I C 2.446 178.552 176.117 -0.019 0.000 1.100 96 I CA 1.024 62.278 61.300 -0.077 0.000 1.374 96 I CB -0.508 37.440 38.000 -0.088 0.000 1.057 96 I HN 0.297 nan 8.210 nan 0.000 0.413 97 K N 0.701 121.097 120.400 -0.006 0.000 2.148 97 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 97 K C 2.030 178.648 176.600 0.031 0.000 1.050 97 K CA 0.917 57.210 56.287 0.011 0.000 0.942 97 K CB -0.315 32.190 32.500 0.009 0.000 0.724 97 K HN 0.196 nan 8.250 nan 0.000 0.446 98 K N 1.130 121.556 120.400 0.042 0.000 2.057 98 K HA 0.022 4.341 4.320 -0.002 0.000 0.206 98 K C 2.264 178.922 176.600 0.097 0.000 1.050 98 K CA 0.787 57.116 56.287 0.069 0.000 0.935 98 K CB -0.316 32.233 32.500 0.081 0.000 0.715 98 K HN 0.087 nan 8.250 nan 0.000 0.439 99 I N 1.200 121.838 120.570 0.112 0.000 2.226 99 I HA -0.267 3.901 4.170 -0.002 0.000 0.245 99 I C 2.166 178.349 176.117 0.109 0.000 1.100 99 I CA 1.335 62.730 61.300 0.159 0.000 1.374 99 I CB -0.207 37.894 38.000 0.169 0.000 1.057 99 I HN 0.198 nan 8.210 nan 0.000 0.413 100 E N 0.767 121.007 120.200 0.066 0.000 2.085 100 E HA -0.302 4.047 4.350 -0.002 0.000 0.194 100 E C 2.186 178.817 176.600 0.051 0.000 0.994 100 E CA 1.369 57.798 56.400 0.047 0.000 0.801 100 E CB -0.176 29.541 29.700 0.027 0.000 0.743 100 E HN 0.438 nan 8.360 nan 0.000 0.453 101 K N 0.668 121.102 120.400 0.057 0.000 2.057 101 K HA -0.133 4.185 4.320 -0.002 0.000 0.207 101 K C 1.975 178.621 176.600 0.075 0.000 1.049 101 K CA 1.739 58.060 56.287 0.057 0.000 0.931 101 K CB -0.109 32.424 32.500 0.055 0.000 0.714 101 K HN -0.030 nan 8.250 nan 0.000 0.440 102 T N 1.967 116.581 114.554 0.100 0.000 2.867 102 T HA -0.066 4.282 4.350 -0.002 0.000 0.268 102 T C 1.677 176.446 174.700 0.116 0.000 1.057 102 T CA 0.889 63.072 62.100 0.138 0.000 1.136 102 T CB -0.061 68.914 68.868 0.178 0.000 0.874 102 T HN 0.209 nan 8.240 nan 0.000 0.466 103 L N 0.514 121.782 121.223 0.074 0.000 2.275 103 L HA -0.036 4.302 4.340 -0.002 0.000 0.215 103 L C 2.228 179.105 176.870 0.010 0.000 1.119 103 L CA 1.287 56.139 54.840 0.021 0.000 0.790 103 L CB -0.180 41.894 42.059 0.024 0.000 0.919 103 L HN 0.262 nan 8.230 nan 0.000 0.443 104 K N -0.565 119.856 120.400 0.034 0.000 2.243 104 K HA -0.101 4.218 4.320 -0.002 0.000 0.201 104 K C 1.911 178.537 176.600 0.043 0.000 1.051 104 K CA 0.541 56.846 56.287 0.029 0.000 0.970 104 K CB 0.130 32.648 32.500 0.031 0.000 0.755 104 K HN 0.262 nan 8.250 nan 0.000 0.465 105 K N 0.849 121.293 120.400 0.074 0.000 2.097 105 K HA -0.061 4.257 4.320 -0.002 0.000 0.205 105 K C 2.049 178.724 176.600 0.125 0.000 1.050 105 K CA 0.888 57.243 56.287 0.112 0.000 0.938 105 K CB 0.040 32.640 32.500 0.167 0.000 0.718 105 K HN -0.071 nan 8.250 nan 0.000 0.442 106 V N 2.001 121.950 119.914 0.058 0.000 2.307 106 V HA -0.259 3.859 4.120 -0.002 0.000 0.245 106 V C 2.389 178.460 176.094 -0.039 0.000 1.045 106 V CA 2.182 64.434 62.300 -0.081 0.000 1.024 106 V CB -0.586 31.021 31.823 -0.360 0.000 0.651 106 V HN 0.470 nan 8.190 nan 0.000 0.449 107 E N 0.243 120.426 120.200 -0.028 0.000 2.118 107 E HA -0.293 4.056 4.350 -0.002 0.000 0.195 107 E C 1.669 178.273 176.600 0.007 0.000 0.992 107 E CA 1.915 58.306 56.400 -0.014 0.000 0.804 107 E CB -0.359 29.336 29.700 -0.008 0.000 0.741 107 E HN 0.534 nan 8.360 nan 0.000 0.458 108 D N 0.694 121.107 120.400 0.023 0.000 2.349 108 D HA -0.063 4.576 4.640 -0.002 0.000 0.224 108 D C -0.260 176.064 176.300 0.039 0.000 1.029 108 D CA 0.569 54.586 54.000 0.029 0.000 0.879 108 D CB 0.167 40.986 40.800 0.033 0.000 0.906 108 D HN 0.279 nan 8.370 nan 0.000 0.528 109 E N 0.486 120.719 120.200 0.056 0.000 2.513 109 E HA -0.235 4.114 4.350 -0.002 0.000 0.257 109 E C -0.471 176.189 176.600 0.100 0.000 1.098 109 E CA 0.426 56.874 56.400 0.080 0.000 0.752 109 E CB -1.589 28.141 29.700 0.051 0.000 1.324 109 E HN 0.242 nan 8.360 nan 0.000 0.403 110 D N -0.339 120.138 120.400 0.127 0.000 2.696 110 D HA 0.207 4.845 4.640 -0.002 0.000 0.269 110 D C -0.801 175.621 176.300 0.204 0.000 1.319 110 D CA -0.318 53.747 54.000 0.108 0.000 0.826 110 D CB 0.299 41.134 40.800 0.058 0.000 1.086 110 D HN 0.203 nan 8.370 nan 0.000 0.481 111 F N -0.464 119.536 119.950 0.083 0.000 2.422 111 F HA 0.556 5.082 4.527 -0.003 0.000 0.333 111 F C 1.362 177.193 175.800 0.051 0.000 1.095 111 F CA 0.395 58.417 58.000 0.037 0.000 1.038 111 F CB 1.582 40.553 39.000 -0.048 0.000 1.156 111 F HN 0.064 nan 8.300 nan 0.000 0.483 112 G N 2.822 111.038 108.800 -0.974 0.000 2.179 112 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 112 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 112 G C -0.834 173.770 174.900 -0.494 0.000 0.990 112 G CA -0.027 44.522 45.100 -0.919 0.000 0.646 112 G HN 0.695 nan 8.290 nan 0.000 0.517 113 Y N -0.457 119.756 120.300 -0.145 0.000 2.562 113 Y HA 0.688 5.237 4.550 -0.002 0.000 0.343 113 Y C 1.043 176.882 175.900 -0.101 0.000 1.025 113 Y CA -1.332 56.721 58.100 -0.078 0.000 1.082 113 Y CB 1.048 39.492 38.460 -0.027 0.000 1.264 113 Y HN 0.316 nan 8.280 nan 0.000 0.478 114 C N 2.371 121.705 119.300 0.056 0.000 2.653 114 C HA 0.056 4.515 4.460 -0.002 0.000 0.421 114 C C 1.630 176.638 174.990 0.029 0.000 1.334 114 C CA 0.051 59.075 59.018 0.008 0.000 1.885 114 C CB -0.516 27.218 27.740 -0.010 0.000 2.645 114 C HN 0.991 nan 8.230 nan 0.000 0.601 115 E N 1.980 122.186 120.200 0.011 0.000 2.285 115 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 115 E C 2.010 178.613 176.600 0.006 0.000 0.997 115 E CA 0.912 57.319 56.400 0.012 0.000 0.845 115 E CB 0.238 29.944 29.700 0.010 0.000 0.782 115 E HN 0.776 nan 8.360 nan 0.000 0.491 116 S N 0.266 115.967 115.700 0.002 0.000 2.341 116 S HA -0.039 4.430 4.470 -0.002 0.000 0.216 116 S C 1.138 175.738 174.600 -0.002 0.000 1.034 116 S CA 0.658 58.858 58.200 -0.001 0.000 0.964 116 S CB 0.069 63.267 63.200 -0.004 0.000 0.882 116 S HN 0.448 nan 8.310 nan 0.000 0.469 117 C N 0.857 120.156 119.300 -0.001 0.000 2.397 117 C HA 0.873 5.332 4.460 -0.002 0.000 0.343 117 C C 1.877 176.874 174.990 0.011 0.000 1.188 117 C CA -0.657 58.360 59.018 -0.001 0.000 1.992 117 C CB 0.474 28.210 27.740 -0.007 0.000 2.358 117 C HN 0.490 nan 8.230 nan 0.000 0.518 118 G N 1.504 110.310 108.800 0.011 0.000 2.625 118 G HA2 0.114 4.072 3.960 -0.002 0.000 0.214 118 G HA3 0.114 4.072 3.960 -0.002 0.000 0.214 118 G C 0.608 175.569 174.900 0.101 0.000 1.132 118 G CA 0.432 45.550 45.100 0.030 0.000 0.782 118 G HN 0.880 nan 8.290 nan 0.000 0.538 119 V N 1.719 121.663 119.914 0.050 0.000 2.975 119 V HA -0.045 4.073 4.120 -0.002 0.000 0.300 119 V C 0.741 176.836 176.094 0.002 0.000 1.186 119 V CA 0.205 62.515 62.300 0.016 0.000 1.311 119 V CB 0.498 32.298 31.823 -0.038 0.000 0.917 119 V HN 0.613 nan 8.190 nan 0.000 0.512 120 E N 4.470 124.559 120.200 -0.185 0.000 2.331 120 E HA 0.456 4.804 4.350 -0.002 0.000 0.272 120 E C -0.737 175.591 176.600 -0.453 0.000 1.036 120 E CA -0.576 55.468 56.400 -0.593 0.000 0.864 120 E CB 1.312 30.262 29.700 -1.249 0.000 1.035 120 E HN 0.516 nan 8.360 nan 0.000 0.408 121 I N 1.664 121.999 120.570 -0.392 0.000 2.440 121 I HA 0.186 4.354 4.170 -0.002 0.000 0.294 121 I C 1.089 177.082 176.117 -0.206 0.000 0.995 121 I CA -0.665 60.488 61.300 -0.244 0.000 1.306 121 I CB 1.163 39.028 38.000 -0.224 0.000 1.407 121 I HN 0.659 nan 8.210 nan 0.000 0.501 122 G N 4.734 113.453 108.800 -0.135 0.000 2.464 122 G HA2 0.068 4.026 3.960 -0.002 0.000 0.231 122 G HA3 0.068 4.026 3.960 -0.002 0.000 0.231 122 G C 0.895 175.825 174.900 0.049 0.000 1.267 122 G CA -0.207 44.862 45.100 -0.052 0.000 0.863 122 G HN 0.706 nan 8.290 nan 0.000 0.559 123 I N 0.945 121.613 120.570 0.165 0.000 2.202 123 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 123 I C 2.938 179.235 176.117 0.300 0.000 1.091 123 I CA 1.116 62.601 61.300 0.309 0.000 1.368 123 I CB -0.111 38.077 38.000 0.313 0.000 1.058 123 I HN 0.502 nan 8.210 nan 0.000 0.410 124 R N 0.847 121.454 120.500 0.178 0.000 2.148 124 R HA -0.145 4.194 4.340 -0.002 0.000 0.227 124 R C 2.364 178.728 176.300 0.106 0.000 1.103 124 R CA 1.114 57.296 56.100 0.137 0.000 0.983 124 R CB -0.290 30.061 30.300 0.085 0.000 0.874 124 R HN 0.223 nan 8.270 nan 0.000 0.451 125 R N -0.078 120.464 120.500 0.069 0.000 2.090 125 R HA -0.050 4.288 4.340 -0.002 0.000 0.228 125 R C 1.729 178.046 176.300 0.028 0.000 1.110 125 R CA 1.291 57.405 56.100 0.023 0.000 0.973 125 R CB -0.212 30.076 30.300 -0.020 0.000 0.869 125 R HN 0.264 nan 8.270 nan 0.000 0.440 126 L N 0.440 121.693 121.223 0.050 0.000 2.217 126 L HA -0.054 4.285 4.340 -0.002 0.000 0.211 126 L C 2.204 179.252 176.870 0.297 0.000 1.107 126 L CA 1.093 55.957 54.840 0.039 0.000 0.783 126 L CB -0.213 41.666 42.059 -0.300 0.000 0.919 126 L HN 0.295 nan 8.230 nan 0.000 0.442 127 E N -0.076 120.344 120.200 0.367 0.000 2.208 127 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 127 E C 2.200 178.848 176.600 0.080 0.000 0.988 127 E CA 0.906 57.468 56.400 0.270 0.000 0.828 127 E CB 0.093 29.910 29.700 0.194 0.000 0.763 127 E HN 0.483 nan 8.360 nan 0.000 0.478 128 A N 0.977 123.822 122.820 0.042 0.000 1.855 128 A HA -0.003 4.316 4.320 -0.002 0.000 0.213 128 A C 0.892 178.411 177.584 -0.108 0.000 1.195 128 A CA 0.828 52.847 52.037 -0.029 0.000 0.610 128 A CB 0.085 19.078 19.000 -0.012 0.000 0.837 128 A HN 0.054 nan 8.150 nan 0.000 0.444 129 R N -0.339 120.107 120.500 -0.090 0.000 2.629 129 R HA 0.246 4.584 4.340 -0.002 0.000 0.275 129 R C -2.526 173.717 176.300 -0.095 0.000 1.719 129 R CA -1.587 54.421 56.100 -0.153 0.000 1.472 129 R CB 1.118 31.364 30.300 -0.089 0.000 1.237 129 R HN 0.243 nan 8.270 nan 0.000 0.589 130 P HA -0.134 nan 4.420 nan 0.000 0.226 130 P C 0.362 177.725 177.300 0.105 0.000 1.146 130 P CA 1.115 64.265 63.100 0.083 0.000 0.773 130 P CB 0.284 32.090 31.700 0.178 0.000 0.772 131 T N -0.889 113.689 114.554 0.040 0.000 3.144 131 T HA 0.296 4.644 4.350 -0.002 0.000 0.249 131 T C 1.016 175.742 174.700 0.043 0.000 1.089 131 T CA -0.114 62.047 62.100 0.101 0.000 0.989 131 T CB -0.214 68.757 68.868 0.173 0.000 0.992 131 T HN 0.128 nan 8.240 nan 0.000 0.540 132 A N 1.762 124.571 122.820 -0.018 0.000 2.548 132 A HA 0.109 4.428 4.320 -0.002 0.000 0.247 132 A C 0.972 178.524 177.584 -0.053 0.000 1.067 132 A CA 0.040 52.051 52.037 -0.044 0.000 0.757 132 A CB 0.142 19.093 19.000 -0.081 0.000 0.996 132 A HN 0.287 nan 8.150 nan 0.000 0.504 133 D N 1.410 121.795 120.400 -0.026 0.000 2.380 133 D HA 0.176 4.814 4.640 -0.002 0.000 0.212 133 D C 0.173 176.458 176.300 -0.026 0.000 1.021 133 D CA 0.763 54.752 54.000 -0.019 0.000 0.884 133 D CB 0.259 41.062 40.800 0.005 0.000 1.001 133 D HN 0.530 nan 8.370 nan 0.000 0.506 134 L N 1.027 122.232 121.223 -0.031 0.000 2.341 134 L HA 0.370 4.708 4.340 -0.002 0.000 0.267 134 L C 0.592 177.434 176.870 -0.047 0.000 1.009 134 L CA -1.187 53.634 54.840 -0.030 0.000 0.819 134 L CB 2.318 44.366 42.059 -0.018 0.000 1.323 134 L HN 0.041 nan 8.230 nan 0.000 0.425 135 C N -0.231 119.040 119.300 -0.048 0.000 2.639 135 C HA 0.284 4.743 4.460 -0.002 0.000 0.360 135 C C 1.895 176.858 174.990 -0.045 0.000 1.351 135 C CA -0.503 58.479 59.018 -0.061 0.000 2.408 135 C CB 0.076 27.779 27.740 -0.062 0.000 2.517 135 C HN 0.818 nan 8.230 nan 0.000 0.696 136 I N 1.404 121.947 120.570 -0.046 0.000 2.264 136 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 136 I C 2.030 178.132 176.117 -0.025 0.000 1.111 136 I CA 2.021 63.302 61.300 -0.033 0.000 1.382 136 I CB -0.570 37.412 38.000 -0.031 0.000 1.060 136 I HN 0.736 nan 8.210 nan 0.000 0.418 137 D N -0.401 119.983 120.400 -0.027 0.000 2.084 137 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 137 D C 2.324 178.613 176.300 -0.017 0.000 0.990 137 D CA 1.390 55.378 54.000 -0.021 0.000 0.826 137 D CB -0.446 40.340 40.800 -0.023 0.000 0.971 137 D HN 0.334 nan 8.370 nan 0.000 0.453 138 C N 0.797 120.086 119.300 -0.019 0.000 2.440 138 C HA -0.032 4.427 4.460 -0.002 0.000 0.278 138 C C 2.421 177.404 174.990 -0.012 0.000 1.295 138 C CA 0.060 59.069 59.018 -0.014 0.000 1.738 138 C CB -0.549 27.183 27.740 -0.014 0.000 1.987 138 C HN 0.322 nan 8.230 nan 0.000 0.492 139 K N 0.850 121.241 120.400 -0.014 0.000 2.026 139 K HA -0.159 4.159 4.320 -0.002 0.000 0.208 139 K C 1.914 178.510 176.600 -0.007 0.000 1.048 139 K CA 1.962 58.242 56.287 -0.011 0.000 0.929 139 K CB -0.487 32.005 32.500 -0.014 0.000 0.713 139 K HN 0.436 nan 8.250 nan 0.000 0.439 140 T N 2.079 116.628 114.554 -0.009 0.000 2.708 140 T HA -0.125 4.223 4.350 -0.002 0.000 0.266 140 T C 1.852 176.549 174.700 -0.005 0.000 1.037 140 T CA 1.043 63.139 62.100 -0.006 0.000 1.146 140 T CB -0.141 68.722 68.868 -0.008 0.000 0.865 140 T HN 0.053 nan 8.240 nan 0.000 0.435 141 L N 1.257 122.476 121.223 -0.006 0.000 2.042 141 L HA -0.027 4.312 4.340 -0.002 0.000 0.210 141 L C 2.781 179.650 176.870 -0.003 0.000 1.076 141 L CA 1.620 56.457 54.840 -0.005 0.000 0.749 141 L CB -1.197 40.859 42.059 -0.006 0.000 0.893 141 L HN 0.247 nan 8.230 nan 0.000 0.432 142 A N -0.763 122.055 122.820 -0.003 0.000 1.902 142 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 142 A C 2.200 179.785 177.584 0.001 0.000 1.181 142 A CA 1.731 53.768 52.037 -0.000 0.000 0.623 142 A CB -0.503 18.497 19.000 0.000 0.000 0.818 142 A HN 0.539 nan 8.150 nan 0.000 0.443 143 E N -0.246 119.955 120.200 0.001 0.000 2.110 143 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 143 E C 1.855 178.457 176.600 0.002 0.000 0.988 143 E CA 1.059 57.461 56.400 0.003 0.000 0.804 143 E CB -0.250 29.452 29.700 0.003 0.000 0.745 143 E HN 0.569 nan 8.360 nan 0.000 0.458 144 I N 1.224 121.795 120.570 0.001 0.000 2.163 144 I HA -0.209 3.959 4.170 -0.002 0.000 0.240 144 I C 2.327 178.445 176.117 0.001 0.000 1.081 144 I CA 1.337 62.637 61.300 0.000 0.000 1.353 144 I CB -1.056 36.944 38.000 -0.001 0.000 1.054 144 I HN 0.076 nan 8.210 nan 0.000 0.407 145 R N 0.716 121.216 120.500 0.001 0.000 2.103 145 R HA -0.219 4.119 4.340 -0.002 0.000 0.242 145 R C 2.182 178.484 176.300 0.002 0.000 1.142 145 R CA 1.546 57.647 56.100 0.001 0.000 0.960 145 R CB -0.436 29.864 30.300 0.001 0.000 0.858 145 R HN 0.449 nan 8.270 nan 0.000 0.439 146 E N 1.329 121.531 120.200 0.003 0.000 2.021 146 E HA -0.271 4.077 4.350 -0.002 0.000 0.200 146 E C 1.969 178.571 176.600 0.004 0.000 1.015 146 E CA 2.131 58.533 56.400 0.004 0.000 0.824 146 E CB 0.007 29.710 29.700 0.005 0.000 0.762 146 E HN 0.384 nan 8.360 nan 0.000 0.454 147 K N -0.042 120.360 120.400 0.004 0.000 2.160 147 K HA -0.254 4.065 4.320 -0.002 0.000 0.206 147 K C 1.988 178.589 176.600 0.003 0.000 1.047 147 K CA 1.771 58.060 56.287 0.003 0.000 0.930 147 K CB -0.132 32.370 32.500 0.003 0.000 0.720 147 K HN 0.091 nan 8.250 nan 0.000 0.450 148 Q N 0.314 120.115 119.800 0.002 0.000 2.165 148 Q HA 0.188 4.526 4.340 -0.002 0.000 0.197 148 Q C 2.099 178.100 176.000 0.002 0.000 0.952 148 Q CA 1.179 56.983 55.803 0.002 0.000 0.848 148 Q CB 0.116 28.855 28.738 0.001 0.000 0.931 148 Q HN 0.309 nan 8.270 nan 0.000 0.470 149 M N -0.501 119.100 119.600 0.002 0.000 2.394 149 M HA 0.006 4.484 4.480 -0.002 0.000 0.264 149 M C 1.764 178.066 176.300 0.003 0.000 1.073 149 M CA 0.977 56.278 55.300 0.002 0.000 1.111 149 M CB -0.018 32.583 32.600 0.002 0.000 1.401 149 M HN 0.241 nan 8.290 nan 0.000 0.448 150 A N 0.624 123.446 122.820 0.003 0.000 1.865 150 A HA 0.338 4.657 4.320 -0.002 0.000 0.216 150 A C 1.536 179.122 177.584 0.003 0.000 1.315 150 A CA 0.841 52.880 52.037 0.003 0.000 0.605 150 A CB -1.312 17.690 19.000 0.004 0.000 0.984 150 A HN 0.408 nan 8.150 nan 0.000 0.470 151 G N 0.000 108.802 108.800 0.003 0.000 5.446 151 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 151 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 151 G CA 0.000 45.102 45.100 0.003 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925