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 2dhq_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRRXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.883 176.870 0.021 0.000 1.165 3 L CA 0.000 54.856 54.840 0.028 0.000 0.813 3 L CB 0.000 42.087 42.059 0.047 0.000 0.961 4 I N 3.607 124.186 120.570 0.015 0.000 2.385 4 I HA 0.674 4.844 4.170 -0.000 0.000 0.294 4 I C -0.544 175.580 176.117 0.012 0.000 0.988 4 I CA -1.097 60.207 61.300 0.007 0.000 1.265 4 I CB 1.874 39.874 38.000 0.000 0.000 1.388 4 I HN 0.452 nan 8.210 nan 0.000 0.480 5 V N 6.056 125.974 119.914 0.007 0.000 2.540 5 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 5 V C -0.195 175.898 176.094 -0.002 0.000 1.035 5 V CA -0.884 61.426 62.300 0.016 0.000 0.873 5 V CB 1.911 33.752 31.823 0.029 0.000 0.992 5 V HN 0.649 nan 8.190 nan 0.000 0.428 6 N N 3.157 121.857 118.700 -0.000 0.000 2.444 6 N HA 0.408 5.148 4.740 -0.000 0.000 0.271 6 N C -0.799 174.709 175.510 -0.004 0.000 1.069 6 N CA -0.204 52.830 53.050 -0.027 0.000 0.965 6 N CB 2.273 40.745 38.487 -0.025 0.000 1.092 6 N HN 0.365 nan 8.380 nan 0.000 0.476 7 V N 4.276 124.176 119.914 -0.022 0.000 2.357 7 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 7 V C 0.268 176.370 176.094 0.012 0.000 1.018 7 V CA -0.575 61.744 62.300 0.032 0.000 0.841 7 V CB 0.899 32.741 31.823 0.032 0.000 0.991 7 V HN 0.489 nan 8.190 nan 0.000 0.437 8 I N 5.114 125.726 120.570 0.071 0.000 2.382 8 I HA 0.462 4.632 4.170 -0.000 0.000 0.286 8 I C -0.429 175.784 176.117 0.160 0.000 1.002 8 I CA -0.435 60.925 61.300 0.102 0.000 1.135 8 I CB 1.655 39.743 38.000 0.147 0.000 1.288 8 I HN 0.496 nan 8.210 nan 0.000 0.448 9 N N 4.331 123.142 118.700 0.184 0.000 2.400 9 N HA 0.500 5.240 4.740 -0.000 0.000 0.288 9 N C 0.073 175.674 175.510 0.152 0.000 1.024 9 N CA -0.189 52.973 53.050 0.187 0.000 0.894 9 N CB 2.436 41.066 38.487 0.239 0.000 1.173 9 N HN 0.757 nan 8.380 nan 0.000 0.487 10 G N 1.186 110.051 108.800 0.107 0.000 2.641 10 G HA2 0.432 4.392 3.960 -0.000 0.000 0.239 10 G HA3 0.432 4.392 3.960 -0.000 0.000 0.239 10 G C -2.609 172.321 174.900 0.050 0.000 1.402 10 G CA -1.083 44.061 45.100 0.074 0.000 1.046 10 G HN 0.289 nan 8.290 nan 0.000 0.565 11 P HA 0.085 nan 4.420 nan 0.000 0.266 11 P C -0.076 177.246 177.300 0.038 0.000 1.195 11 P CA 0.275 63.391 63.100 0.026 0.000 0.768 11 P CB 0.482 32.198 31.700 0.026 0.000 0.838 12 N N 0.200 118.914 118.700 0.024 0.000 2.955 12 N HA -0.179 4.561 4.740 -0.000 0.000 0.230 12 N C 0.739 176.271 175.510 0.035 0.000 0.891 12 N CA 0.866 53.934 53.050 0.031 0.000 1.002 12 N CB -1.809 36.708 38.487 0.050 0.000 1.063 12 N HN 0.351 nan 8.380 nan 0.000 0.601 13 L N 0.363 121.606 121.223 0.033 0.000 2.478 13 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 13 L C 2.281 179.149 176.870 -0.003 0.000 1.140 13 L CA 1.262 56.139 54.840 0.062 0.000 0.842 13 L CB -0.099 42.030 42.059 0.116 0.000 0.953 13 L HN 0.315 nan 8.230 nan 0.000 0.452 14 G N -0.766 107.974 108.800 -0.101 0.000 2.744 14 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.211 14 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.211 14 G C 1.502 176.394 174.900 -0.012 0.000 1.143 14 G CA -0.096 44.914 45.100 -0.149 0.000 0.788 14 G HN 0.157 nan 8.290 nan 0.000 0.534 15 R N -0.093 120.417 120.500 0.017 0.000 2.317 15 R HA 0.249 4.589 4.340 -0.000 0.000 0.208 15 R C 0.594 176.925 176.300 0.052 0.000 0.914 15 R CA -0.424 55.696 56.100 0.033 0.000 1.060 15 R CB -0.380 29.938 30.300 0.030 0.000 1.015 15 R HN 0.310 nan 8.270 nan 0.000 0.498 16 L N 0.538 121.806 121.223 0.076 0.000 2.559 16 L HA -0.084 4.256 4.340 -0.000 0.000 0.282 16 L C 1.502 178.407 176.870 0.059 0.000 1.232 16 L CA 1.302 56.190 54.840 0.080 0.000 0.885 16 L CB 0.180 42.301 42.059 0.104 0.000 1.131 16 L HN 0.517 nan 8.230 nan 0.000 0.498 17 G N 2.666 111.494 108.800 0.047 0.000 2.267 17 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 17 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 17 G C 0.294 175.211 174.900 0.030 0.000 0.998 17 G CA 0.019 45.139 45.100 0.034 0.000 0.620 17 G HN 0.550 nan 8.290 nan 0.000 0.529 18 R N 1.255 121.774 120.500 0.032 0.000 2.246 18 R HA 0.713 5.053 4.340 -0.000 0.000 0.332 18 R C 0.909 177.225 176.300 0.027 0.000 0.974 18 R CA 0.306 56.422 56.100 0.026 0.000 0.837 18 R CB 0.730 31.045 30.300 0.025 0.000 1.145 18 R HN 0.707 nan 8.270 nan 0.000 0.467 26 G N 0.323 109.133 108.800 0.018 0.000 3.277 26 G HA2 0.346 4.306 3.960 -0.000 0.000 0.243 26 G HA3 0.346 4.306 3.960 -0.000 0.000 0.243 26 G C 0.579 175.486 174.900 0.013 0.000 1.107 26 G CA 0.099 45.208 45.100 0.015 0.000 0.771 26 G HN 0.540 nan 8.290 nan 0.000 0.544 27 T N 2.024 116.586 114.554 0.012 0.000 2.870 27 T HA 0.397 4.746 4.350 -0.000 0.000 0.300 27 T C 0.918 175.621 174.700 0.006 0.000 0.989 27 T CA 0.143 62.243 62.100 0.001 0.000 1.139 27 T CB 1.276 70.139 68.868 -0.008 0.000 0.920 27 T HN 0.321 nan 8.240 nan 0.000 0.537 28 T N -0.157 114.397 114.554 0.000 0.000 2.862 28 T HA 0.254 4.604 4.350 -0.000 0.000 0.276 28 T C 1.224 175.931 174.700 0.012 0.000 0.974 28 T CA -0.762 61.352 62.100 0.023 0.000 0.966 28 T CB 0.912 69.794 68.868 0.024 0.000 1.072 28 T HN 0.673 nan 8.240 nan 0.000 0.538 29 H N 0.137 119.190 119.070 -0.028 0.000 2.389 29 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 29 H C 1.201 176.494 175.328 -0.059 0.000 1.081 29 H CA 1.885 57.904 56.048 -0.049 0.000 1.345 29 H CB -0.073 29.670 29.762 -0.031 0.000 1.393 29 H HN 0.643 nan 8.280 nan 0.000 0.520 30 D N 0.733 121.147 120.400 0.023 0.000 2.123 30 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 30 D C 2.092 178.339 176.300 -0.088 0.000 0.992 30 D CA 0.943 54.927 54.000 -0.026 0.000 0.833 30 D CB -0.210 40.595 40.800 0.008 0.000 0.954 30 D HN 0.568 nan 8.370 nan 0.000 0.455 31 E N -0.068 120.085 120.200 -0.079 0.000 2.077 31 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 31 E C 2.062 178.580 176.600 -0.136 0.000 0.989 31 E CA 0.273 56.622 56.400 -0.084 0.000 0.800 31 E CB -0.052 29.615 29.700 -0.055 0.000 0.746 31 E HN 0.093 nan 8.360 nan 0.000 0.452 32 L N 0.549 121.647 121.223 -0.209 0.000 2.017 32 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 32 L C 2.163 178.836 176.870 -0.328 0.000 1.073 32 L CA 1.409 56.069 54.840 -0.301 0.000 0.745 32 L CB -0.403 41.394 42.059 -0.438 0.000 0.894 32 L HN -0.047 nan 8.230 nan 0.000 0.432 33 V N 0.320 120.019 119.914 -0.358 0.000 2.287 33 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 33 V C 2.837 178.834 176.094 -0.161 0.000 1.053 33 V CA 1.824 63.966 62.300 -0.264 0.000 1.027 33 V CB -1.532 30.171 31.823 -0.201 0.000 0.646 33 V HN 0.638 nan 8.190 nan 0.000 0.447 34 A N -0.417 122.327 122.820 -0.127 0.000 1.877 34 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 34 A C 2.241 179.777 177.584 -0.080 0.000 1.186 34 A CA 1.920 53.906 52.037 -0.085 0.000 0.620 34 A CB -0.584 18.377 19.000 -0.066 0.000 0.822 34 A HN 0.491 nan 8.150 nan 0.000 0.443 35 L N -0.639 120.528 121.223 -0.093 0.000 2.012 35 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 35 L C 2.550 179.378 176.870 -0.072 0.000 1.073 35 L CA 1.567 56.363 54.840 -0.074 0.000 0.748 35 L CB -0.499 41.514 42.059 -0.076 0.000 0.891 35 L HN 0.403 nan 8.230 nan 0.000 0.431 36 I N -0.446 120.061 120.570 -0.105 0.000 2.179 36 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 36 I C 2.466 178.547 176.117 -0.061 0.000 1.088 36 I CA 1.436 62.685 61.300 -0.085 0.000 1.357 36 I CB -0.311 37.609 38.000 -0.132 0.000 1.051 36 I HN 0.282 nan 8.210 nan 0.000 0.409 37 E N 0.310 120.468 120.200 -0.070 0.000 2.085 37 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 37 E C 2.276 178.854 176.600 -0.038 0.000 0.994 37 E CA 1.081 57.450 56.400 -0.052 0.000 0.801 37 E CB -0.172 29.495 29.700 -0.054 0.000 0.743 37 E HN 0.351 nan 8.360 nan 0.000 0.453 38 R N 1.051 121.528 120.500 -0.038 0.000 2.073 38 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 38 R C 2.232 178.519 176.300 -0.022 0.000 1.134 38 R CA 1.766 57.849 56.100 -0.028 0.000 0.952 38 R CB -0.023 30.260 30.300 -0.028 0.000 0.850 38 R HN 0.015 nan 8.270 nan 0.000 0.433 39 E N 0.211 120.398 120.200 -0.021 0.000 2.077 39 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 39 E C 1.721 178.314 176.600 -0.011 0.000 0.989 39 E CA 1.670 58.062 56.400 -0.012 0.000 0.800 39 E CB -0.203 29.495 29.700 -0.004 0.000 0.746 39 E HN 0.447 nan 8.360 nan 0.000 0.452 40 A N 0.819 123.631 122.820 -0.014 0.000 1.908 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 40 A C 2.448 180.025 177.584 -0.013 0.000 1.181 40 A CA 2.156 54.186 52.037 -0.011 0.000 0.627 40 A CB -1.092 17.899 19.000 -0.014 0.000 0.818 40 A HN 0.411 nan 8.150 nan 0.000 0.445 41 A N -0.400 122.410 122.820 -0.016 0.000 1.902 41 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 41 A C 2.062 179.638 177.584 -0.013 0.000 1.181 41 A CA 1.766 53.794 52.037 -0.014 0.000 0.623 41 A CB -0.553 18.437 19.000 -0.016 0.000 0.818 41 A HN 0.673 nan 8.150 nan 0.000 0.443 42 E N 0.022 120.214 120.200 -0.014 0.000 2.160 42 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 42 E C 1.551 178.141 176.600 -0.016 0.000 0.991 42 E CA 1.204 57.596 56.400 -0.014 0.000 0.810 42 E CB -0.172 29.521 29.700 -0.012 0.000 0.742 42 E HN 0.652 nan 8.360 nan 0.000 0.466 43 L N -0.645 120.568 121.223 -0.017 0.000 2.558 43 L HA 0.195 4.535 4.340 -0.000 0.000 0.225 43 L C 1.424 178.280 176.870 -0.023 0.000 1.128 43 L CA 0.435 55.260 54.840 -0.025 0.000 0.868 43 L CB 0.262 42.305 42.059 -0.026 0.000 1.006 43 L HN 0.341 nan 8.230 nan 0.000 0.454 44 G N 0.506 109.297 108.800 -0.014 0.000 2.137 44 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.237 44 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.237 44 G C -0.051 174.848 174.900 -0.001 0.000 1.002 44 G CA -0.052 45.044 45.100 -0.008 0.000 0.702 44 G HN 0.217 nan 8.290 nan 0.000 0.515 45 L N -1.072 120.149 121.223 -0.003 0.000 2.286 45 L HA 0.751 5.091 4.340 -0.000 0.000 0.265 45 L C 0.355 177.223 176.870 -0.003 0.000 1.012 45 L CA -1.226 53.616 54.840 0.003 0.000 0.818 45 L CB 1.975 44.037 42.059 0.005 0.000 1.337 45 L HN 0.082 nan 8.230 nan 0.000 0.438 46 K N 1.058 121.456 120.400 -0.003 0.000 2.358 46 K HA 0.715 5.034 4.320 -0.000 0.000 0.260 46 K C -1.174 175.416 176.600 -0.017 0.000 0.956 46 K CA -0.434 55.846 56.287 -0.012 0.000 0.834 46 K CB 1.729 34.222 32.500 -0.012 0.000 1.102 46 K HN 0.688 nan 8.250 nan 0.000 0.431 47 A N 3.649 126.454 122.820 -0.026 0.000 2.292 47 A HA 0.487 4.807 4.320 -0.000 0.000 0.319 47 A C -0.915 176.637 177.584 -0.054 0.000 1.206 47 A CA -0.692 51.325 52.037 -0.033 0.000 0.835 47 A CB 1.215 20.195 19.000 -0.033 0.000 1.164 47 A HN 0.475 nan 8.150 nan 0.000 0.505 48 V N 4.004 123.877 119.914 -0.069 0.000 2.328 48 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 48 V C -0.273 175.739 176.094 -0.136 0.000 1.021 48 V CA -0.395 61.842 62.300 -0.105 0.000 0.838 48 V CB 1.194 32.945 31.823 -0.121 0.000 0.999 48 V HN 0.619 nan 8.190 nan 0.000 0.447 49 V N 6.689 126.521 119.914 -0.136 0.000 2.370 49 V HA 0.581 4.701 4.120 -0.000 0.000 0.279 49 V C 0.183 176.180 176.094 -0.162 0.000 1.029 49 V CA -0.573 61.647 62.300 -0.133 0.000 0.870 49 V CB 1.414 33.158 31.823 -0.130 0.000 0.984 49 V HN 0.819 nan 8.190 nan 0.000 0.451 50 R N 2.938 123.304 120.500 -0.223 0.000 2.795 50 R HA 0.649 4.989 4.340 -0.000 0.000 0.275 50 R C -1.199 175.048 176.300 -0.088 0.000 0.981 50 R CA -0.779 55.104 56.100 -0.362 0.000 0.917 50 R CB 2.392 31.985 30.300 -1.178 0.000 1.202 50 R HN 0.634 nan 8.270 nan 0.000 0.469 51 Q N 1.413 121.247 119.800 0.057 0.000 2.315 51 Q HA 0.477 4.817 4.340 -0.000 0.000 0.273 51 Q C -1.818 174.344 176.000 0.270 0.000 1.053 51 Q CA -0.280 55.589 55.803 0.111 0.000 0.817 51 Q CB 2.597 31.154 28.738 -0.300 0.000 1.326 51 Q HN 0.604 nan 8.270 nan 0.000 0.423 52 S N 2.147 117.985 115.700 0.229 0.000 2.537 52 S HA 0.371 4.840 4.470 -0.000 0.000 0.270 52 S C -0.828 173.780 174.600 0.013 0.000 1.142 52 S CA -0.425 57.833 58.200 0.097 0.000 0.870 52 S CB 1.218 64.381 63.200 -0.061 0.000 1.112 52 S HN 0.598 nan 8.310 nan 0.000 0.466 53 D N 1.540 121.929 120.400 -0.018 0.000 2.349 53 D HA 0.163 4.802 4.640 -0.000 0.000 0.215 53 D C 0.301 176.574 176.300 -0.045 0.000 1.016 53 D CA 0.525 54.512 54.000 -0.022 0.000 0.870 53 D CB 0.514 41.302 40.800 -0.019 0.000 0.917 53 D HN 0.321 nan 8.370 nan 0.000 0.524 54 S N 0.456 116.106 115.700 -0.084 0.000 2.452 54 S HA 0.068 4.538 4.470 -0.000 0.000 0.284 54 S C 1.146 175.663 174.600 -0.138 0.000 1.171 54 S CA -0.588 57.545 58.200 -0.111 0.000 1.064 54 S CB 1.506 64.618 63.200 -0.147 0.000 0.967 54 S HN 0.089 nan 8.310 nan 0.000 0.484 55 E N 4.593 124.732 120.200 -0.103 0.000 2.110 55 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 55 E C 1.895 178.405 176.600 -0.150 0.000 0.988 55 E CA 1.332 57.669 56.400 -0.105 0.000 0.804 55 E CB -0.257 29.400 29.700 -0.071 0.000 0.745 55 E HN 0.848 nan 8.360 nan 0.000 0.458 56 A N 0.901 123.632 122.820 -0.148 0.000 1.933 56 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 56 A C 2.123 179.546 177.584 -0.268 0.000 1.175 56 A CA 1.793 53.732 52.037 -0.163 0.000 0.628 56 A CB -0.653 18.273 19.000 -0.124 0.000 0.814 56 A HN 0.422 nan 8.150 nan 0.000 0.444 57 Q N -0.149 119.436 119.800 -0.358 0.000 2.084 57 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 57 Q C 1.877 177.361 176.000 -0.859 0.000 0.978 57 Q CA 1.650 57.060 55.803 -0.655 0.000 0.844 57 Q CB -0.380 27.943 28.738 -0.692 0.000 0.898 57 Q HN 0.656 nan 8.270 nan 0.000 0.426 58 L N 0.095 121.006 121.223 -0.520 0.000 2.012 58 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 58 L C 2.436 179.174 176.870 -0.220 0.000 1.073 58 L CA 1.097 55.786 54.840 -0.251 0.000 0.748 58 L CB -0.600 41.406 42.059 -0.090 0.000 0.891 58 L HN 0.330 nan 8.230 nan 0.000 0.431 59 L N -0.312 120.742 121.223 -0.281 0.000 2.079 59 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 59 L C 2.304 178.783 176.870 -0.653 0.000 1.081 59 L CA 1.492 56.077 54.840 -0.425 0.000 0.752 59 L CB -0.663 41.184 42.059 -0.353 0.000 0.896 59 L HN 0.337 nan 8.230 nan 0.000 0.433 60 D N -0.461 119.703 120.400 -0.393 0.000 2.097 60 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 60 D C 2.011 178.297 176.300 -0.024 0.000 0.989 60 D CA 1.304 55.200 54.000 -0.174 0.000 0.827 60 D CB -0.040 40.646 40.800 -0.190 0.000 0.966 60 D HN 0.192 nan 8.370 nan 0.000 0.456 61 W N 0.675 121.929 121.300 -0.077 0.000 2.363 61 W HA -0.050 4.610 4.660 0.000 0.000 0.296 61 W C 2.205 178.700 176.519 -0.040 0.000 1.212 61 W CA 0.178 57.501 57.345 -0.037 0.000 1.260 61 W CB -0.836 28.608 29.460 -0.027 0.000 1.131 61 W HN 0.125 nan 8.180 nan 0.000 0.530 62 I N -0.665 119.972 120.570 0.111 0.000 2.252 62 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 62 I C 2.047 178.215 176.117 0.086 0.000 1.102 62 I CA 1.518 62.852 61.300 0.056 0.000 1.385 62 I CB -1.560 36.423 38.000 -0.029 0.000 1.064 62 I HN 0.129 nan 8.210 nan 0.000 0.414 63 H N 0.564 119.680 119.070 0.077 0.000 2.352 63 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 63 H C 2.293 177.660 175.328 0.066 0.000 1.097 63 H CA 1.258 57.339 56.048 0.055 0.000 1.311 63 H CB 0.024 29.808 29.762 0.036 0.000 1.377 63 H HN 0.423 nan 8.280 nan 0.000 0.504 64 Q N 0.176 120.102 119.800 0.211 0.000 2.119 64 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 64 Q C 2.630 178.697 176.000 0.112 0.000 0.972 64 Q CA 0.897 56.791 55.803 0.152 0.000 0.847 64 Q CB 0.024 28.864 28.738 0.170 0.000 0.903 64 Q HN 0.494 nan 8.270 nan 0.000 0.433 65 A N 1.050 123.936 122.820 0.111 0.000 1.930 65 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 65 A C 2.282 179.911 177.584 0.075 0.000 1.175 65 A CA 1.464 53.548 52.037 0.079 0.000 0.627 65 A CB -0.691 18.353 19.000 0.074 0.000 0.815 65 A HN 0.387 nan 8.150 nan 0.000 0.443 66 A N 0.083 122.957 122.820 0.091 0.000 1.902 66 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 66 A C 1.765 179.386 177.584 0.063 0.000 1.181 66 A CA 1.877 53.961 52.037 0.079 0.000 0.623 66 A CB -0.554 18.506 19.000 0.099 0.000 0.818 66 A HN 0.440 nan 8.150 nan 0.000 0.443 67 D N -0.097 120.344 120.400 0.068 0.000 2.178 67 D HA 0.016 4.655 4.640 -0.000 0.000 0.202 67 D C 1.890 178.214 176.300 0.040 0.000 0.974 67 D CA 1.410 55.439 54.000 0.048 0.000 0.841 67 D CB -0.240 40.589 40.800 0.049 0.000 0.953 67 D HN 0.435 nan 8.370 nan 0.000 0.478 68 A N 0.009 122.855 122.820 0.044 0.000 2.251 68 A HA 0.474 4.794 4.320 -0.000 0.000 0.209 68 A C 1.302 178.904 177.584 0.029 0.000 1.187 68 A CA 0.919 52.976 52.037 0.033 0.000 0.823 68 A CB -0.093 18.927 19.000 0.034 0.000 0.846 68 A HN 0.185 nan 8.150 nan 0.000 0.486 69 A N -0.293 122.547 122.820 0.033 0.000 2.822 69 A HA -0.192 4.128 4.320 -0.000 0.000 0.287 69 A C -0.004 177.598 177.584 0.030 0.000 1.479 69 A CA 1.298 53.353 52.037 0.030 0.000 0.779 69 A CB -2.325 16.688 19.000 0.021 0.000 1.022 69 A HN 0.672 nan 8.150 nan 0.000 0.532 70 E N 0.035 120.256 120.200 0.035 0.000 2.242 70 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 70 E C -2.444 174.181 176.600 0.042 0.000 1.002 70 E CA -2.248 54.172 56.400 0.033 0.000 0.841 70 E CB 0.861 30.577 29.700 0.028 0.000 1.109 70 E HN 0.343 nan 8.360 nan 0.000 0.394 71 P HA 0.068 nan 4.420 nan 0.000 0.272 71 P C -0.949 176.382 177.300 0.052 0.000 1.230 71 P CA -0.203 62.932 63.100 0.058 0.000 0.788 71 P CB 0.620 32.363 31.700 0.072 0.000 0.949 72 V N 3.054 123.001 119.914 0.055 0.000 2.638 72 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 72 V C -0.026 176.097 176.094 0.048 0.000 1.052 72 V CA -0.473 61.857 62.300 0.049 0.000 0.885 72 V CB 1.929 33.783 31.823 0.051 0.000 0.999 72 V HN 0.362 nan 8.190 nan 0.000 0.424 73 I N 5.559 126.160 120.570 0.052 0.000 2.354 73 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 73 I C -0.908 175.239 176.117 0.049 0.000 1.007 73 I CA -0.507 60.820 61.300 0.045 0.000 1.167 73 I CB 1.559 39.609 38.000 0.084 0.000 1.320 73 I HN 0.382 nan 8.210 nan 0.000 0.458 74 L N 7.817 129.042 121.223 0.002 0.000 2.341 74 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 74 L C -0.756 176.071 176.870 -0.072 0.000 1.005 74 L CA -0.125 54.719 54.840 0.006 0.000 0.818 74 L CB 1.538 43.603 42.059 0.009 0.000 1.259 74 L HN 0.460 nan 8.230 nan 0.000 0.418 75 N N 3.803 122.489 118.700 -0.023 0.000 2.569 75 N HA 0.440 5.180 4.740 -0.000 0.000 0.254 75 N C -0.061 175.424 175.510 -0.041 0.000 1.004 75 N CA 0.134 53.112 53.050 -0.119 0.000 0.904 75 N CB 1.810 40.290 38.487 -0.012 0.000 1.165 75 N HN 0.764 nan 8.380 nan 0.000 0.513 76 A N 2.187 124.956 122.820 -0.085 0.000 2.251 76 A HA 0.459 4.779 4.320 -0.000 0.000 0.209 76 A C 1.322 178.910 177.584 0.006 0.000 1.187 76 A CA 0.545 52.572 52.037 -0.016 0.000 0.823 76 A CB -0.841 18.146 19.000 -0.021 0.000 0.846 76 A HN 0.960 nan 8.150 nan 0.000 0.486 77 G N -0.579 108.230 108.800 0.015 0.000 2.566 77 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.280 77 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.280 77 G C 1.271 176.226 174.900 0.092 0.000 1.225 77 G CA 0.171 45.319 45.100 0.079 0.000 0.966 77 G HN 1.262 nan 8.290 nan 0.000 0.560 78 G N -0.372 108.506 108.800 0.129 0.000 2.471 78 G HA2 0.148 4.108 3.960 -0.000 0.000 0.219 78 G HA3 0.148 4.108 3.960 -0.000 0.000 0.219 78 G C 1.849 176.821 174.900 0.120 0.000 1.125 78 G CA 1.265 46.485 45.100 0.201 0.000 0.775 78 G HN 0.726 nan 8.290 nan 0.000 0.548 79 L N 0.680 121.932 121.223 0.049 0.000 2.275 79 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 79 L C 3.004 179.881 176.870 0.012 0.000 1.119 79 L CA 1.048 55.909 54.840 0.035 0.000 0.790 79 L CB -0.727 41.340 42.059 0.015 0.000 0.919 79 L HN 0.148 nan 8.230 nan 0.000 0.443 80 T N -1.522 112.972 114.554 -0.100 0.000 2.699 80 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 80 T C 1.625 176.245 174.700 -0.132 0.000 1.036 80 T CA 1.464 63.461 62.100 -0.172 0.000 1.147 80 T CB -0.330 68.317 68.868 -0.368 0.000 0.862 80 T HN 0.431 nan 8.240 nan 0.000 0.446 81 H N 0.379 119.574 119.070 0.208 0.000 2.551 81 H HA 0.169 4.725 4.556 -0.000 0.000 0.266 81 H C 2.369 177.883 175.328 0.311 0.000 0.964 81 H CA 1.567 57.734 56.048 0.198 0.000 1.180 81 H CB -0.044 29.832 29.762 0.191 0.000 1.408 81 H HN 0.589 nan 8.280 nan 0.000 0.563 82 T N -3.616 111.170 114.554 0.387 0.000 2.966 82 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 82 T C 0.946 175.716 174.700 0.116 0.000 0.961 82 T CA -0.197 62.092 62.100 0.315 0.000 0.915 82 T CB 0.109 69.071 68.868 0.157 0.000 1.186 82 T HN 0.043 nan 8.240 nan 0.000 0.505 83 S N 1.323 117.040 115.700 0.029 0.000 2.404 83 S HA 0.469 4.939 4.470 -0.000 0.000 0.309 83 S C 1.124 175.527 174.600 -0.329 0.000 1.076 83 S CA -0.632 57.489 58.200 -0.132 0.000 1.095 83 S CB 0.746 63.913 63.200 -0.055 0.000 0.972 83 S HN 0.217 nan 8.310 nan 0.000 0.484 84 V N 5.692 125.324 119.914 -0.471 0.000 2.548 84 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 84 V C 2.651 178.625 176.094 -0.201 0.000 1.055 84 V CA 2.015 64.044 62.300 -0.453 0.000 1.065 84 V CB -1.097 30.493 31.823 -0.388 0.000 0.681 84 V HN 0.925 nan 8.190 nan 0.000 0.462 85 A N -0.033 122.703 122.820 -0.140 0.000 1.933 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 85 A C 2.145 179.695 177.584 -0.056 0.000 1.175 85 A CA 1.961 53.953 52.037 -0.074 0.000 0.628 85 A CB -0.499 18.465 19.000 -0.061 0.000 0.814 85 A HN 0.437 nan 8.150 nan 0.000 0.444 86 L N -0.031 121.152 121.223 -0.066 0.000 2.027 86 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 86 L C 2.443 179.302 176.870 -0.018 0.000 1.074 86 L CA 2.289 57.103 54.840 -0.042 0.000 0.745 86 L CB -0.725 41.315 42.059 -0.031 0.000 0.898 86 L HN 0.486 nan 8.230 nan 0.000 0.433 87 R N -0.474 120.013 120.500 -0.022 0.000 2.083 87 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 87 R C 1.808 178.116 176.300 0.014 0.000 1.137 87 R CA 2.079 58.188 56.100 0.015 0.000 0.951 87 R CB -0.455 29.860 30.300 0.024 0.000 0.851 87 R HN 0.410 nan 8.270 nan 0.000 0.434 88 D N 0.108 120.505 120.400 -0.006 0.000 2.178 88 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 88 D C 1.652 177.979 176.300 0.044 0.000 0.980 88 D CA 1.331 55.341 54.000 0.015 0.000 0.842 88 D CB -0.133 40.669 40.800 0.004 0.000 0.948 88 D HN 0.414 nan 8.370 nan 0.000 0.472 89 A N 0.126 122.974 122.820 0.048 0.000 1.897 89 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 89 A C 2.435 180.061 177.584 0.071 0.000 1.181 89 A CA 0.974 53.063 52.037 0.086 0.000 0.620 89 A CB -0.794 18.209 19.000 0.005 0.000 0.821 89 A HN 0.340 nan 8.150 nan 0.000 0.443 90 C N -0.691 118.634 119.300 0.042 0.000 2.432 90 C HA 0.127 4.587 4.460 -0.000 0.000 0.280 90 C C 3.129 178.149 174.990 0.050 0.000 1.353 90 C CA 0.468 59.513 59.018 0.045 0.000 1.766 90 C CB -1.353 26.410 27.740 0.039 0.000 1.924 90 C HN 0.682 nan 8.230 nan 0.000 0.509 91 A N 0.415 123.264 122.820 0.048 0.000 2.125 91 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 91 A C 1.971 179.583 177.584 0.046 0.000 1.156 91 A CA 1.272 53.336 52.037 0.045 0.000 0.671 91 A CB -0.439 18.585 19.000 0.041 0.000 0.794 91 A HN 0.736 nan 8.150 nan 0.000 0.459 92 E N -0.527 119.707 120.200 0.056 0.000 2.371 92 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 92 E C -0.169 176.463 176.600 0.054 0.000 1.012 92 E CA -0.333 56.100 56.400 0.055 0.000 0.860 92 E CB -0.072 29.671 29.700 0.072 0.000 0.811 92 E HN 0.581 nan 8.360 nan 0.000 0.502 93 L N 1.317 122.574 121.223 0.057 0.000 2.483 93 L HA -0.035 4.305 4.340 -0.000 0.000 0.276 93 L C 1.469 178.367 176.870 0.046 0.000 1.213 93 L CA 0.047 54.919 54.840 0.054 0.000 0.843 93 L CB 0.743 42.834 42.059 0.054 0.000 1.107 93 L HN 0.088 nan 8.230 nan 0.000 0.487 94 S N 0.265 115.990 115.700 0.043 0.000 2.505 94 S HA 0.289 4.759 4.470 -0.000 0.000 0.216 94 S C 0.577 175.201 174.600 0.039 0.000 1.018 94 S CA 0.022 58.243 58.200 0.037 0.000 0.911 94 S CB 0.436 63.654 63.200 0.030 0.000 0.818 94 S HN 0.645 nan 8.310 nan 0.000 0.497 95 A N 2.354 125.200 122.820 0.043 0.000 2.242 95 A HA 0.786 5.106 4.320 -0.000 0.000 0.304 95 A C -2.745 174.876 177.584 0.063 0.000 1.100 95 A CA -1.904 50.163 52.037 0.049 0.000 0.860 95 A CB -0.484 18.544 19.000 0.047 0.000 1.168 95 A HN 0.272 nan 8.150 nan 0.000 0.503 96 P HA 0.328 nan 4.420 nan 0.000 0.269 96 P C -1.066 176.280 177.300 0.077 0.000 1.209 96 P CA 0.034 63.194 63.100 0.099 0.000 0.776 96 P CB 0.378 32.180 31.700 0.170 0.000 0.876 97 L N 4.221 125.478 121.223 0.057 0.000 2.343 97 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 97 L C -1.372 175.503 176.870 0.009 0.000 0.996 97 L CA -0.268 54.594 54.840 0.037 0.000 0.831 97 L CB 0.662 42.741 42.059 0.034 0.000 1.232 97 L HN 0.134 nan 8.230 nan 0.000 0.413 98 I N 4.161 124.729 120.570 -0.004 0.000 2.362 98 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 98 I C 0.121 176.201 176.117 -0.062 0.000 0.994 98 I CA -0.375 60.895 61.300 -0.050 0.000 1.158 98 I CB 1.488 39.448 38.000 -0.066 0.000 1.315 98 I HN 0.705 nan 8.210 nan 0.000 0.451 99 E N 5.747 125.907 120.200 -0.067 0.000 2.227 99 E HA 0.522 4.872 4.350 -0.000 0.000 0.282 99 E C -1.516 174.988 176.600 -0.160 0.000 1.015 99 E CA -0.390 55.953 56.400 -0.096 0.000 0.823 99 E CB 1.595 31.283 29.700 -0.021 0.000 1.081 99 E HN 0.391 nan 8.360 nan 0.000 0.396 100 V N 5.145 124.874 119.914 -0.308 0.000 2.735 100 V HA 0.343 4.463 4.120 -0.000 0.000 0.310 100 V C -0.708 175.055 176.094 -0.552 0.000 1.061 100 V CA -0.749 61.323 62.300 -0.380 0.000 0.913 100 V CB 1.968 33.436 31.823 -0.591 0.000 1.005 100 V HN 0.724 nan 8.190 nan 0.000 0.428 101 H N 4.122 123.100 119.070 -0.154 0.000 2.600 101 H HA 0.486 5.042 4.556 -0.000 0.000 0.357 101 H C 0.575 175.855 175.328 -0.080 0.000 1.106 101 H CA -0.476 55.519 56.048 -0.089 0.000 1.193 101 H CB 2.684 32.411 29.762 -0.058 0.000 1.594 101 H HN 0.488 nan 8.280 nan 0.000 0.526 102 I N 1.085 121.693 120.570 0.064 0.000 2.286 102 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 102 I C 1.361 177.517 176.117 0.065 0.000 1.104 102 I CA 0.893 62.233 61.300 0.066 0.000 1.397 102 I CB 0.147 38.217 38.000 0.116 0.000 1.072 102 I HN 0.406 nan 8.210 nan 0.000 0.417 103 S N 0.466 116.210 115.700 0.074 0.000 2.713 103 S HA 0.224 4.694 4.470 -0.000 0.000 0.283 103 S C 0.027 174.638 174.600 0.018 0.000 1.161 103 S CA -0.774 57.450 58.200 0.040 0.000 0.999 103 S CB 1.325 64.543 63.200 0.031 0.000 1.039 103 S HN 0.170 nan 8.310 nan 0.000 0.548 104 N N 1.063 119.759 118.700 -0.006 0.000 2.415 104 N HA 0.124 4.864 4.740 -0.000 0.000 0.250 104 N C 0.997 176.444 175.510 -0.105 0.000 1.127 104 N CA -0.394 52.642 53.050 -0.024 0.000 0.945 104 N CB 0.380 38.871 38.487 0.006 0.000 1.196 104 N HN 0.529 nan 8.380 nan 0.000 0.499 105 V N 2.729 122.501 119.914 -0.237 0.000 2.759 105 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 105 V C 1.592 177.402 176.094 -0.473 0.000 1.080 105 V CA 1.163 63.226 62.300 -0.395 0.000 1.101 105 V CB -0.859 30.608 31.823 -0.594 0.000 0.698 105 V HN 0.684 nan 8.190 nan 0.000 0.477 106 H N 0.590 119.565 119.070 -0.160 0.000 2.551 106 H HA 0.334 4.890 4.556 -0.000 0.000 0.266 106 H C 2.023 177.269 175.328 -0.137 0.000 0.977 106 H CA 1.052 57.005 56.048 -0.158 0.000 1.163 106 H CB 0.264 29.951 29.762 -0.125 0.000 1.381 106 H HN 0.528 nan 8.280 nan 0.000 0.581 107 A N 0.601 123.394 122.820 -0.045 0.000 2.387 107 A HA 0.179 4.499 4.320 -0.000 0.000 0.234 107 A C 1.426 178.953 177.584 -0.094 0.000 1.253 107 A CA -0.239 51.767 52.037 -0.051 0.000 0.894 107 A CB 0.313 19.293 19.000 -0.032 0.000 0.963 107 A HN 0.155 nan 8.150 nan 0.000 0.508 108 R N -0.255 120.152 120.500 -0.155 0.000 3.237 108 R HA 0.447 4.787 4.340 -0.000 0.000 0.193 108 R C -0.678 175.461 176.300 -0.268 0.000 1.551 108 R CA -0.845 55.138 56.100 -0.196 0.000 0.855 108 R CB -0.071 30.093 30.300 -0.228 0.000 2.062 108 R HN 0.219 nan 8.270 nan 0.000 0.507 109 E N 1.577 121.524 120.200 -0.421 0.000 2.404 109 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 109 E C 0.500 176.772 176.600 -0.547 0.000 1.074 109 E CA 0.180 56.259 56.400 -0.535 0.000 0.917 109 E CB 0.657 29.771 29.700 -0.976 0.000 0.965 109 E HN 0.482 nan 8.360 nan 0.000 0.433 110 E N 1.678 121.686 120.200 -0.320 0.000 2.160 110 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 110 E C 1.359 177.886 176.600 -0.121 0.000 0.991 110 E CA 1.147 57.449 56.400 -0.164 0.000 0.810 110 E CB -0.137 29.555 29.700 -0.013 0.000 0.742 110 E HN 0.674 nan 8.360 nan 0.000 0.466 111 F N -0.158 119.764 119.950 -0.047 0.000 2.365 111 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 111 F C 1.889 177.539 175.800 -0.251 0.000 1.090 111 F CA 0.404 58.385 58.000 -0.032 0.000 1.408 111 F CB -0.373 38.590 39.000 -0.061 0.000 1.060 111 F HN -0.163 nan 8.300 nan 0.000 0.534 112 R N 0.736 120.857 120.500 -0.631 0.000 2.276 112 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 112 R C 1.741 177.737 176.300 -0.507 0.000 1.017 112 R CA 0.401 56.022 56.100 -0.799 0.000 1.010 112 R CB -0.278 29.595 30.300 -0.713 0.000 0.900 112 R HN 0.381 nan 8.270 nan 0.000 0.469 113 R N 0.062 120.268 120.500 -0.490 0.000 2.299 113 R HA 0.042 4.382 4.340 -0.000 0.000 0.197 113 R C -0.023 175.896 176.300 -0.635 0.000 0.971 113 R CA 0.468 56.251 56.100 -0.529 0.000 1.030 113 R CB 0.147 30.180 30.300 -0.444 0.000 0.932 113 R HN 0.264 nan 8.270 nan 0.000 0.477 114 H N -0.325 118.739 119.070 -0.009 0.000 2.476 114 H HA 0.265 4.821 4.556 -0.000 0.000 0.328 114 H C -0.576 174.799 175.328 0.078 0.000 1.073 114 H CA -0.364 55.683 56.048 -0.001 0.000 1.229 114 H CB 2.007 31.734 29.762 -0.059 0.000 1.432 114 H HN -0.122 nan 8.280 nan 0.000 0.477 115 S N 2.752 118.496 115.700 0.073 0.000 2.532 115 S HA 0.217 4.687 4.470 -0.000 0.000 0.299 115 S C 0.053 174.645 174.600 -0.014 0.000 1.105 115 S CA -0.576 57.653 58.200 0.048 0.000 1.018 115 S CB 0.638 63.873 63.200 0.059 0.000 1.021 115 S HN 0.468 nan 8.310 nan 0.000 0.483 116 Y N 3.637 123.986 120.300 0.081 0.000 2.561 116 Y HA 0.221 4.771 4.550 -0.000 0.000 0.291 116 Y C 1.610 177.537 175.900 0.045 0.000 1.141 116 Y CA 0.711 58.849 58.100 0.062 0.000 1.303 116 Y CB 0.010 38.498 38.460 0.046 0.000 1.015 116 Y HN 0.591 nan 8.280 nan 0.000 0.547 117 L N -2.110 119.218 121.223 0.175 0.000 2.253 117 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 117 L C 2.282 179.203 176.870 0.086 0.000 1.078 117 L CA 0.581 55.489 54.840 0.114 0.000 0.805 117 L CB -0.552 41.555 42.059 0.081 0.000 0.963 117 L HN -0.017 nan 8.230 nan 0.000 0.459 118 S N 0.749 116.498 115.700 0.081 0.000 2.380 118 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 118 S C -0.480 174.152 174.600 0.053 0.000 1.043 118 S CA 1.699 59.937 58.200 0.063 0.000 1.038 118 S CB -1.299 61.940 63.200 0.065 0.000 0.872 118 S HN 0.310 nan 8.310 nan 0.000 0.456 119 P HA 0.004 nan 4.420 nan 0.000 0.220 119 P C 1.263 178.593 177.300 0.050 0.000 1.148 119 P CA 0.819 63.951 63.100 0.053 0.000 0.803 119 P CB -0.248 31.489 31.700 0.063 0.000 0.782 120 I N -6.007 114.597 120.570 0.057 0.000 4.018 120 I HA 0.420 4.589 4.170 -0.000 0.000 0.337 120 I C 0.765 176.907 176.117 0.041 0.000 1.327 120 I CA -0.562 60.767 61.300 0.049 0.000 1.100 120 I CB -0.159 37.874 38.000 0.055 0.000 1.025 120 I HN -0.281 nan 8.210 nan 0.000 0.396 121 A N 1.225 124.066 122.820 0.035 0.000 2.332 121 A HA 0.425 4.745 4.320 -0.000 0.000 0.258 121 A C 1.268 178.859 177.584 0.012 0.000 1.087 121 A CA 0.181 52.231 52.037 0.022 0.000 0.802 121 A CB 0.297 19.305 19.000 0.013 0.000 1.042 121 A HN 0.307 nan 8.150 nan 0.000 0.489 122 T N 0.424 114.980 114.554 0.004 0.000 2.812 122 T HA 0.290 4.640 4.350 -0.000 0.000 0.264 122 T C 0.948 175.615 174.700 -0.055 0.000 1.042 122 T CA 1.503 63.601 62.100 -0.004 0.000 1.140 122 T CB -0.165 68.712 68.868 0.014 0.000 0.870 122 T HN 1.201 nan 8.240 nan 0.000 0.445 123 G N -0.325 108.420 108.800 -0.092 0.000 2.660 123 G HA2 0.559 4.519 3.960 -0.000 0.000 0.290 123 G HA3 0.559 4.519 3.960 -0.000 0.000 0.290 123 G C -2.046 172.800 174.900 -0.089 0.000 1.432 123 G CA -0.577 44.449 45.100 -0.124 0.000 0.807 123 G HN 0.123 nan 8.290 nan 0.000 0.485 124 V N 0.475 120.349 119.914 -0.067 0.000 2.709 124 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 124 V C -0.603 175.475 176.094 -0.028 0.000 1.062 124 V CA -0.573 61.713 62.300 -0.023 0.000 0.901 124 V CB 1.769 33.613 31.823 0.035 0.000 1.003 124 V HN 0.672 nan 8.190 nan 0.000 0.425 125 I N 4.132 124.685 120.570 -0.028 0.000 2.478 125 I HA 0.641 4.811 4.170 -0.000 0.000 0.287 125 I C -0.980 175.141 176.117 0.007 0.000 1.042 125 I CA -0.711 60.569 61.300 -0.033 0.000 1.067 125 I CB 2.166 40.119 38.000 -0.079 0.000 1.233 125 I HN 0.303 nan 8.210 nan 0.000 0.431 126 V N 4.350 124.287 119.914 0.038 0.000 2.876 126 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 126 V C 0.752 176.871 176.094 0.042 0.000 1.085 126 V CA 0.184 62.526 62.300 0.069 0.000 0.945 126 V CB 1.821 33.699 31.823 0.093 0.000 1.017 126 V HN 0.998 nan 8.190 nan 0.000 0.428 127 G N 3.462 112.286 108.800 0.039 0.000 2.179 127 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 127 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 127 G C 0.391 175.304 174.900 0.021 0.000 0.977 127 G CA 0.487 45.604 45.100 0.028 0.000 0.641 127 G HN 0.673 nan 8.290 nan 0.000 0.533 128 L N 0.861 122.092 121.223 0.015 0.000 2.728 128 L HA 0.468 4.808 4.340 -0.000 0.000 0.235 128 L C 1.817 178.703 176.870 0.027 0.000 1.197 128 L CA 0.228 55.077 54.840 0.015 0.000 0.992 128 L CB -0.576 41.487 42.059 0.006 0.000 1.263 128 L HN 0.915 nan 8.230 nan 0.000 0.484 129 G N 0.881 109.703 108.800 0.036 0.000 2.569 129 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.259 129 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.259 129 G C 0.446 175.404 174.900 0.097 0.000 1.263 129 G CA 0.140 45.276 45.100 0.060 0.000 0.928 129 G HN 0.098 nan 8.290 nan 0.000 0.572 130 I N 1.031 121.676 120.570 0.124 0.000 2.614 130 I HA -0.039 4.131 4.170 -0.000 0.000 0.258 130 I C 2.810 179.049 176.117 0.203 0.000 1.189 130 I CA 1.999 63.428 61.300 0.216 0.000 1.462 130 I CB -0.126 37.940 38.000 0.109 0.000 1.092 130 I HN 0.597 nan 8.210 nan 0.000 0.442 131 Q N 0.012 119.875 119.800 0.105 0.000 2.291 131 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 131 Q C 2.255 178.295 176.000 0.067 0.000 0.976 131 Q CA 1.275 57.124 55.803 0.077 0.000 0.875 131 Q CB -0.285 28.479 28.738 0.043 0.000 0.927 131 Q HN 0.645 nan 8.270 nan 0.000 0.450 132 G N -0.392 108.429 108.800 0.034 0.000 2.442 132 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 132 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 132 G C 0.849 175.710 174.900 -0.066 0.000 1.141 132 G CA 0.867 45.935 45.100 -0.054 0.000 0.763 132 G HN 0.386 nan 8.290 nan 0.000 0.554 133 Y N 0.559 120.853 120.300 -0.009 0.000 2.200 133 Y HA 0.040 4.590 4.550 0.000 0.000 0.290 133 Y C 2.815 178.711 175.900 -0.006 0.000 1.137 133 Y CA 0.830 58.922 58.100 -0.013 0.000 1.163 133 Y CB -0.287 38.158 38.460 -0.025 0.000 0.988 133 Y HN 0.067 nan 8.280 nan 0.000 0.518 134 L N -0.659 120.666 121.223 0.170 0.000 2.083 134 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 134 L C 2.081 178.991 176.870 0.067 0.000 1.083 134 L CA 1.113 56.007 54.840 0.091 0.000 0.752 134 L CB -0.715 41.381 42.059 0.062 0.000 0.899 134 L HN 0.279 nan 8.230 nan 0.000 0.433 135 L N -0.283 120.974 121.223 0.057 0.000 2.109 135 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 135 L C 2.926 179.837 176.870 0.068 0.000 1.086 135 L CA 0.891 55.761 54.840 0.050 0.000 0.760 135 L CB -0.742 41.334 42.059 0.028 0.000 0.910 135 L HN 0.209 nan 8.230 nan 0.000 0.437 136 A N 0.361 123.211 122.820 0.050 0.000 1.902 136 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 136 A C 2.288 179.946 177.584 0.124 0.000 1.181 136 A CA 1.388 53.464 52.037 0.065 0.000 0.623 136 A CB -0.681 18.325 19.000 0.010 0.000 0.818 136 A HN 0.334 nan 8.150 nan 0.000 0.443 137 L N -1.154 120.127 121.223 0.097 0.000 2.012 137 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 137 L C 2.836 179.747 176.870 0.068 0.000 1.073 137 L CA 1.917 56.805 54.840 0.080 0.000 0.748 137 L CB -0.414 41.678 42.059 0.055 0.000 0.891 137 L HN 0.479 nan 8.230 nan 0.000 0.431 138 R N -0.930 119.610 120.500 0.066 0.000 2.096 138 R HA -0.249 4.091 4.340 -0.000 0.000 0.235 138 R C 2.445 178.773 176.300 0.047 0.000 1.127 138 R CA 1.619 57.742 56.100 0.038 0.000 0.968 138 R CB -0.427 29.895 30.300 0.036 0.000 0.861 138 R HN 0.298 nan 8.270 nan 0.000 0.440 139 Y N 1.041 121.335 120.300 -0.010 0.000 2.128 139 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 139 Y C 1.765 177.664 175.900 -0.003 0.000 1.154 139 Y CA 1.826 59.922 58.100 -0.006 0.000 1.149 139 Y CB -0.241 38.221 38.460 0.003 0.000 0.976 139 Y HN 0.038 nan 8.280 nan 0.000 0.505 140 L N -0.362 120.910 121.223 0.082 0.000 2.141 140 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 140 L C 2.724 179.548 176.870 -0.077 0.000 1.094 140 L CA 0.982 55.825 54.840 0.004 0.000 0.763 140 L CB -0.851 41.275 42.059 0.112 0.000 0.908 140 L HN 0.352 nan 8.230 nan 0.000 0.437 141 A N -0.377 122.383 122.820 -0.099 0.000 1.969 141 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 141 A C 1.953 179.293 177.584 -0.408 0.000 1.169 141 A CA 1.215 53.143 52.037 -0.181 0.000 0.635 141 A CB -0.262 18.666 19.000 -0.118 0.000 0.810 141 A HN 0.281 nan 8.150 nan 0.000 0.445 142 E N 0.090 120.088 120.200 -0.336 0.000 2.320 142 E HA 0.199 4.549 4.350 -0.000 0.000 0.189 142 E C -0.053 176.344 176.600 -0.339 0.000 1.100 142 E CA -0.293 55.891 56.400 -0.359 0.000 1.009 142 E CB -1.435 28.136 29.700 -0.214 0.000 1.145 142 E HN 0.715 nan 8.360 nan 0.000 0.454 143 H N 0.000 118.944 119.070 -0.210 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 143 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496