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 1yl7_1_H DATA FIRST_RESID 1 DATA SEQUENCE ARVGVLGAKG KVGATMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N 0.070 120.584 120.500 0.024 0.000 2.316 2 R HA 0.493 4.833 4.340 -0.000 0.000 0.314 2 R C -1.123 175.190 176.300 0.021 0.000 1.069 2 R CA -0.073 56.038 56.100 0.018 0.000 0.959 2 R CB 0.845 31.152 30.300 0.012 0.000 0.987 2 R HN 0.400 nan 8.270 nan 0.000 0.446 3 V N 2.586 122.511 119.914 0.019 0.000 2.448 3 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 3 V C 0.523 176.627 176.094 0.016 0.000 1.025 3 V CA -0.770 61.543 62.300 0.021 0.000 0.859 3 V CB 1.970 33.806 31.823 0.022 0.000 0.988 3 V HN 0.933 nan 8.190 nan 0.000 0.431 4 G N 2.930 111.740 108.800 0.017 0.000 2.389 4 G HA2 0.622 4.581 3.960 -0.000 0.000 0.328 4 G HA3 0.622 4.581 3.960 -0.000 0.000 0.328 4 G C -1.226 173.686 174.900 0.020 0.000 1.133 4 G CA -0.491 44.618 45.100 0.014 0.000 0.891 4 G HN 0.555 nan 8.290 nan 0.000 0.485 5 V N 2.579 122.506 119.914 0.022 0.000 2.447 5 V HA 0.306 4.426 4.120 -0.000 0.000 0.292 5 V C -0.165 175.951 176.094 0.037 0.000 1.021 5 V CA -0.511 61.810 62.300 0.036 0.000 0.850 5 V CB 1.322 33.168 31.823 0.040 0.000 1.005 5 V HN 0.604 nan 8.190 nan 0.000 0.426 6 L N 4.460 125.709 121.223 0.044 0.000 2.290 6 L HA 0.696 5.036 4.340 -0.000 0.000 0.284 6 L C 1.194 178.109 176.870 0.075 0.000 1.078 6 L CA 0.305 55.172 54.840 0.045 0.000 0.815 6 L CB 1.090 43.171 42.059 0.037 0.000 1.162 6 L HN 0.922 nan 8.230 nan 0.000 0.435 7 G N 2.136 110.975 108.800 0.065 0.000 2.140 7 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.211 7 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.211 7 G C 0.833 175.773 174.900 0.066 0.000 1.013 7 G CA 0.148 45.297 45.100 0.081 0.000 0.705 7 G HN 0.843 nan 8.290 nan 0.000 0.508 8 A N -0.277 122.569 122.820 0.044 0.000 2.070 8 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 8 A C 2.119 179.713 177.584 0.016 0.000 1.159 8 A CA 2.060 54.114 52.037 0.029 0.000 0.656 8 A CB -0.253 18.758 19.000 0.019 0.000 0.800 8 A HN 0.537 nan 8.150 nan 0.000 0.453 9 K N -0.445 119.965 120.400 0.016 0.000 2.400 9 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 9 K C 1.171 177.776 176.600 0.009 0.000 1.033 9 K CA 0.218 56.510 56.287 0.009 0.000 1.021 9 K CB 0.083 32.587 32.500 0.007 0.000 0.808 9 K HN 0.424 nan 8.250 nan 0.000 0.505 10 G N 0.999 109.811 108.800 0.019 0.000 2.667 10 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.250 10 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.250 10 G C 0.320 175.215 174.900 -0.008 0.000 1.212 10 G CA -0.314 44.797 45.100 0.019 0.000 0.874 10 G HN 0.033 nan 8.290 nan 0.000 0.561 11 K N -0.665 119.726 120.400 -0.015 0.000 2.026 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 11 K C 2.568 179.122 176.600 -0.076 0.000 1.048 11 K CA 1.240 57.507 56.287 -0.032 0.000 0.929 11 K CB -0.183 32.308 32.500 -0.016 0.000 0.713 11 K HN 0.268 nan 8.250 nan 0.000 0.439 12 V N -0.170 119.649 119.914 -0.158 0.000 2.446 12 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 12 V C 2.242 178.152 176.094 -0.306 0.000 1.039 12 V CA 1.866 63.953 62.300 -0.356 0.000 1.045 12 V CB -0.691 30.599 31.823 -0.888 0.000 0.681 12 V HN 0.481 nan 8.190 nan 0.000 0.459 13 G N 0.370 109.081 108.800 -0.149 0.000 2.476 13 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 13 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 13 G C 1.749 176.635 174.900 -0.023 0.000 1.164 13 G CA 1.270 46.362 45.100 -0.014 0.000 0.768 13 G HN 0.606 nan 8.290 nan 0.000 0.560 14 A N 0.018 122.821 122.820 -0.030 0.000 1.972 14 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 14 A C 2.526 180.092 177.584 -0.031 0.000 1.169 14 A CA 2.392 54.416 52.037 -0.022 0.000 0.635 14 A CB -0.788 18.201 19.000 -0.019 0.000 0.810 14 A HN 0.322 nan 8.150 nan 0.000 0.446 15 T N -0.009 114.515 114.554 -0.051 0.000 2.777 15 T HA -0.118 4.231 4.350 -0.000 0.000 0.266 15 T C 1.831 176.507 174.700 -0.041 0.000 1.040 15 T CA 1.581 63.653 62.100 -0.047 0.000 1.141 15 T CB -0.236 68.600 68.868 -0.053 0.000 0.868 15 T HN 0.276 nan 8.240 nan 0.000 0.444 16 M N 0.872 120.440 119.600 -0.053 0.000 2.374 16 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 16 M C 2.267 178.564 176.300 -0.004 0.000 1.067 16 M CA 0.593 55.878 55.300 -0.024 0.000 1.103 16 M CB -1.286 31.317 32.600 0.005 0.000 1.402 16 M HN 0.127 nan 8.290 nan 0.000 0.444 17 V N -0.352 119.559 119.914 -0.005 0.000 2.302 17 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 17 V C 2.460 178.552 176.094 -0.003 0.000 1.036 17 V CA 1.442 63.742 62.300 0.000 0.000 1.020 17 V CB -0.484 31.340 31.823 0.001 0.000 0.657 17 V HN 0.380 nan 8.190 nan 0.000 0.453 18 R N 0.058 120.554 120.500 -0.008 0.000 2.091 18 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 18 R C 2.399 178.696 176.300 -0.006 0.000 1.136 18 R CA 1.579 57.674 56.100 -0.008 0.000 0.959 18 R CB -0.600 29.693 30.300 -0.012 0.000 0.856 18 R HN 0.547 nan 8.270 nan 0.000 0.437 19 A N 0.320 123.136 122.820 -0.007 0.000 1.902 19 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 19 A C 2.296 179.880 177.584 -0.000 0.000 1.181 19 A CA 1.426 53.460 52.037 -0.005 0.000 0.623 19 A CB -0.476 18.521 19.000 -0.006 0.000 0.818 19 A HN 0.149 nan 8.150 nan 0.000 0.443 20 V N -0.478 119.437 119.914 0.001 0.000 2.548 20 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 20 V C 2.927 179.023 176.094 0.004 0.000 1.055 20 V CA 1.737 64.040 62.300 0.005 0.000 1.065 20 V CB -0.795 31.033 31.823 0.007 0.000 0.681 20 V HN 0.609 nan 8.190 nan 0.000 0.462 21 A N -0.308 122.513 122.820 0.002 0.000 2.016 21 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 21 A C 2.250 179.835 177.584 0.001 0.000 1.162 21 A CA 1.376 53.414 52.037 0.001 0.000 0.662 21 A CB -0.403 18.597 19.000 -0.000 0.000 0.812 21 A HN 0.527 nan 8.150 nan 0.000 0.450 22 A N -0.688 122.131 122.820 -0.000 0.000 2.167 22 A HA 0.562 4.882 4.320 -0.000 0.000 0.214 22 A C 1.253 178.838 177.584 0.002 0.000 1.151 22 A CA 0.791 52.828 52.037 -0.000 0.000 0.735 22 A CB -0.542 18.456 19.000 -0.002 0.000 0.802 22 A HN 0.861 nan 8.150 nan 0.000 0.467 23 A N 0.648 123.469 122.820 0.003 0.000 2.301 23 A HA 0.516 4.836 4.320 -0.000 0.000 0.312 23 A C 0.152 177.739 177.584 0.005 0.000 1.182 23 A CA -0.095 51.945 52.037 0.005 0.000 0.826 23 A CB 0.482 19.486 19.000 0.007 0.000 1.134 23 A HN 0.317 nan 8.150 nan 0.000 0.501 24 D N 0.839 121.242 120.400 0.006 0.000 2.369 24 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 24 D C 0.451 176.755 176.300 0.007 0.000 1.077 24 D CA 0.542 54.546 54.000 0.006 0.000 0.842 24 D CB 0.205 41.008 40.800 0.005 0.000 0.947 24 D HN 0.582 nan 8.370 nan 0.000 0.509 25 D N 0.580 120.985 120.400 0.008 0.000 2.349 25 D HA -0.001 4.639 4.640 -0.000 0.000 0.214 25 D C 0.199 176.506 176.300 0.012 0.000 1.063 25 D CA -0.119 53.887 54.000 0.010 0.000 0.847 25 D CB 0.388 41.195 40.800 0.011 0.000 0.933 25 D HN 0.210 nan 8.370 nan 0.000 0.513 26 L N 0.642 121.872 121.223 0.011 0.000 2.385 26 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 26 L C -0.544 176.333 176.870 0.010 0.000 0.990 26 L CA -0.605 54.242 54.840 0.012 0.000 0.821 26 L CB 2.418 44.484 42.059 0.013 0.000 1.279 26 L HN -0.273 nan 8.230 nan 0.000 0.412 27 T N 2.941 117.502 114.554 0.011 0.000 2.797 27 T HA 0.442 4.792 4.350 -0.000 0.000 0.279 27 T C -0.434 174.271 174.700 0.009 0.000 0.991 27 T CA -0.503 61.603 62.100 0.009 0.000 0.979 27 T CB 1.827 70.699 68.868 0.008 0.000 0.943 27 T HN 0.247 nan 8.240 nan 0.000 0.444 28 L N 3.728 124.955 121.223 0.007 0.000 2.410 28 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 28 L C 1.201 178.074 176.870 0.005 0.000 1.152 28 L CA 0.706 55.550 54.840 0.006 0.000 0.855 28 L CB 0.711 42.773 42.059 0.005 0.000 1.129 28 L HN 0.812 nan 8.230 nan 0.000 0.463 29 S N 3.015 118.718 115.700 0.005 0.000 2.599 29 S HA 0.620 5.090 4.470 -0.000 0.000 0.236 29 S C 0.439 175.038 174.600 -0.001 0.000 1.077 29 S CA 0.210 58.412 58.200 0.002 0.000 0.906 29 S CB 0.207 63.409 63.200 0.003 0.000 0.804 29 S HN 0.937 nan 8.310 nan 0.000 0.497 30 A N 0.972 123.793 122.820 0.001 0.000 2.456 30 A HA 0.638 4.958 4.320 -0.000 0.000 0.288 30 A C -1.259 176.326 177.584 0.002 0.000 1.042 30 A CA -0.589 51.446 52.037 -0.002 0.000 0.738 30 A CB 1.072 20.068 19.000 -0.007 0.000 1.266 30 A HN 0.245 nan 8.150 nan 0.000 0.407 31 E N 2.614 122.814 120.200 0.000 0.000 2.026 31 E HA 0.332 4.682 4.350 -0.000 0.000 0.253 31 E C -0.882 175.719 176.600 0.001 0.000 1.056 31 E CA -0.026 56.376 56.400 0.003 0.000 0.927 31 E CB 0.477 30.178 29.700 0.002 0.000 1.172 31 E HN 0.573 nan 8.360 nan 0.000 0.445 32 L N 2.320 123.545 121.223 0.004 0.000 2.275 32 L HA 0.443 4.783 4.340 -0.000 0.000 0.288 32 L C -0.058 176.816 176.870 0.006 0.000 1.046 32 L CA -0.408 54.431 54.840 -0.002 0.000 0.805 32 L CB 0.894 42.948 42.059 -0.009 0.000 1.193 32 L HN 0.353 nan 8.230 nan 0.000 0.426 33 D N 1.421 121.822 120.400 0.001 0.000 2.531 33 D HA 0.562 5.202 4.640 -0.000 0.000 0.244 33 D C -0.424 175.874 176.300 -0.003 0.000 1.090 33 D CA -0.423 53.581 54.000 0.006 0.000 0.989 33 D CB 1.869 42.673 40.800 0.007 0.000 1.433 33 D HN 0.619 nan 8.370 nan 0.000 0.492 34 A N 0.367 123.188 122.820 0.000 0.000 2.592 34 A HA 0.383 4.703 4.320 -0.000 0.000 0.250 34 A C 1.370 178.943 177.584 -0.019 0.000 1.017 34 A CA 1.357 53.388 52.037 -0.010 0.000 0.794 34 A CB -1.116 17.877 19.000 -0.012 0.000 0.917 34 A HN 1.213 nan 8.150 nan 0.000 0.515 35 G N 2.187 110.972 108.800 -0.026 0.000 2.213 35 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 35 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 35 G C -0.075 174.801 174.900 -0.039 0.000 0.991 35 G CA 0.236 45.316 45.100 -0.032 0.000 0.629 35 G HN 0.835 nan 8.290 nan 0.000 0.517 36 D N 2.783 123.160 120.400 -0.038 0.000 2.304 36 D HA 0.459 5.099 4.640 -0.000 0.000 0.250 36 D C -1.645 174.614 176.300 -0.068 0.000 1.107 36 D CA -0.671 53.301 54.000 -0.045 0.000 0.885 36 D CB 1.333 42.113 40.800 -0.034 0.000 1.192 36 D HN 0.238 nan 8.370 nan 0.000 0.436 37 P HA 0.083 nan 4.420 nan 0.000 0.271 37 P C 0.756 177.978 177.300 -0.131 0.000 1.216 37 P CA -0.246 62.783 63.100 -0.120 0.000 0.776 37 P CB 0.992 32.629 31.700 -0.105 0.000 0.881 38 L N 1.371 122.474 121.223 -0.200 0.000 2.551 38 L HA -0.083 4.257 4.340 -0.000 0.000 0.228 38 L C 2.079 178.864 176.870 -0.142 0.000 1.153 38 L CA 0.770 55.500 54.840 -0.183 0.000 0.851 38 L CB -0.638 41.253 42.059 -0.280 0.000 0.959 38 L HN 0.334 nan 8.230 nan 0.000 0.451 39 S N 0.130 115.746 115.700 -0.141 0.000 2.507 39 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 39 S C 1.790 176.357 174.600 -0.056 0.000 0.988 39 S CA 0.772 58.919 58.200 -0.089 0.000 0.944 39 S CB -0.150 62.999 63.200 -0.084 0.000 0.762 39 S HN 0.396 nan 8.310 nan 0.000 0.526 40 L N 0.518 121.708 121.223 -0.056 0.000 2.478 40 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 40 L C 1.757 178.610 176.870 -0.028 0.000 1.140 40 L CA 0.480 55.298 54.840 -0.038 0.000 0.842 40 L CB -0.441 41.596 42.059 -0.036 0.000 0.953 40 L HN 0.293 nan 8.230 nan 0.000 0.452 41 L N -0.577 120.628 121.223 -0.029 0.000 2.131 41 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 41 L C 2.791 179.651 176.870 -0.017 0.000 1.087 41 L CA 1.483 56.311 54.840 -0.020 0.000 0.767 41 L CB -0.727 41.321 42.059 -0.017 0.000 0.917 41 L HN 0.379 nan 8.230 nan 0.000 0.441 42 T N -4.352 110.191 114.554 -0.019 0.000 2.951 42 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 42 T C 1.382 176.073 174.700 -0.014 0.000 1.073 42 T CA 1.036 63.127 62.100 -0.015 0.000 1.134 42 T CB -0.265 68.596 68.868 -0.011 0.000 0.884 42 T HN 0.147 nan 8.240 nan 0.000 0.479 43 D N 1.940 122.329 120.400 -0.017 0.000 2.183 43 D HA 0.076 4.716 4.640 -0.000 0.000 0.203 43 D C 2.110 178.403 176.300 -0.012 0.000 0.969 43 D CA 1.207 55.198 54.000 -0.015 0.000 0.842 43 D CB -0.698 40.090 40.800 -0.018 0.000 0.957 43 D HN 0.601 nan 8.370 nan 0.000 0.484 44 G N -0.045 108.748 108.800 -0.011 0.000 3.314 44 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.238 44 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.238 44 G C 0.006 174.902 174.900 -0.006 0.000 1.184 44 G CA -0.350 44.745 45.100 -0.008 0.000 0.806 44 G HN 0.208 nan 8.290 nan 0.000 0.536 45 N N 0.073 118.768 118.700 -0.008 0.000 2.716 45 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 45 N C -0.099 175.407 175.510 -0.007 0.000 1.033 45 N CA 0.734 53.779 53.050 -0.007 0.000 0.727 45 N CB -1.343 37.142 38.487 -0.004 0.000 0.950 45 N HN 0.211 nan 8.380 nan 0.000 0.541 46 T N 0.132 114.681 114.554 -0.009 0.000 2.870 46 T HA 0.060 4.410 4.350 -0.000 0.000 0.300 46 T C 1.329 176.021 174.700 -0.014 0.000 0.989 46 T CA 0.013 62.109 62.100 -0.007 0.000 1.139 46 T CB 1.082 69.947 68.868 -0.006 0.000 0.920 46 T HN 0.206 nan 8.240 nan 0.000 0.537 47 E N 1.269 121.469 120.200 0.000 0.000 2.290 47 E HA 0.177 4.527 4.350 -0.000 0.000 0.197 47 E C -0.051 176.566 176.600 0.029 0.000 0.948 47 E CA 0.222 56.623 56.400 0.002 0.000 0.895 47 E CB 0.700 30.422 29.700 0.037 0.000 0.865 47 E HN 0.289 nan 8.360 nan 0.000 0.486 48 V N 1.603 121.548 119.914 0.053 0.000 2.760 48 V HA 0.309 4.429 4.120 -0.000 0.000 0.309 48 V C -0.575 175.549 176.094 0.050 0.000 1.077 48 V CA -0.868 61.484 62.300 0.087 0.000 0.910 48 V CB 2.432 34.321 31.823 0.111 0.000 1.008 48 V HN -0.152 nan 8.190 nan 0.000 0.424 49 V N 5.133 125.078 119.914 0.051 0.000 2.628 49 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 49 V C -0.513 175.596 176.094 0.024 0.000 1.045 49 V CA -0.504 61.815 62.300 0.032 0.000 0.905 49 V CB 2.122 33.960 31.823 0.025 0.000 0.997 49 V HN 0.713 nan 8.190 nan 0.000 0.436 50 I N 3.699 124.278 120.570 0.016 0.000 2.378 50 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 50 I C -0.661 175.456 176.117 0.001 0.000 0.992 50 I CA -0.250 61.047 61.300 -0.005 0.000 1.154 50 I CB 1.694 39.708 38.000 0.024 0.000 1.315 50 I HN 0.517 nan 8.210 nan 0.000 0.448 51 D N 7.071 127.420 120.400 -0.086 0.000 2.440 51 D HA 0.320 4.960 4.640 -0.000 0.000 0.239 51 D C -1.430 174.714 176.300 -0.261 0.000 1.084 51 D CA -0.302 53.650 54.000 -0.079 0.000 0.843 51 D CB 1.064 41.839 40.800 -0.043 0.000 1.097 51 D HN 0.257 nan 8.370 nan 0.000 0.531 52 F N 2.924 122.877 119.950 0.006 0.000 2.564 52 F HA 0.175 4.702 4.527 -0.000 0.000 0.368 52 F C 1.239 177.056 175.800 0.028 0.000 1.127 52 F CA -0.338 57.665 58.000 0.005 0.000 1.170 52 F CB 1.529 40.508 39.000 -0.035 0.000 1.397 52 F HN 0.258 nan 8.300 nan 0.000 0.493 53 T N -2.216 112.432 114.554 0.157 0.000 2.206 53 T HA 0.348 4.698 4.350 -0.000 0.000 0.168 53 T C -0.623 174.191 174.700 0.190 0.000 0.753 53 T CA -0.237 61.955 62.100 0.153 0.000 1.041 53 T CB 0.781 69.720 68.868 0.119 0.000 2.919 53 T HN 0.316 nan 8.240 nan 0.000 0.392 54 H N 1.128 120.231 119.070 0.054 0.000 3.038 54 H HA 0.327 4.883 4.556 -0.000 0.000 0.362 54 H C -2.360 172.979 175.328 0.020 0.000 1.167 54 H CA -1.736 54.335 56.048 0.039 0.000 1.197 54 H CB 2.520 32.298 29.762 0.026 0.000 1.840 54 H HN 0.138 nan 8.280 nan 0.000 0.540 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C 0.618 177.903 177.300 -0.026 0.000 1.154 55 P CA 1.339 64.335 63.100 -0.174 0.000 0.865 55 P CB 0.464 32.000 31.700 -0.272 0.000 0.789 56 D N -0.836 119.688 120.400 0.206 0.000 2.264 56 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 56 D C 1.742 178.104 176.300 0.104 0.000 0.966 56 D CA 0.984 55.087 54.000 0.171 0.000 0.864 56 D CB -0.258 40.675 40.800 0.220 0.000 0.933 56 D HN 0.212 nan 8.370 nan 0.000 0.499 57 V N -3.145 116.843 119.914 0.124 0.000 3.635 57 V HA 0.179 4.299 4.120 -0.000 0.000 0.266 57 V C 1.843 177.980 176.094 0.072 0.000 1.316 57 V CA -0.085 62.263 62.300 0.080 0.000 1.060 57 V CB 0.148 32.013 31.823 0.070 0.000 0.820 57 V HN 0.010 nan 8.190 nan 0.000 0.447 58 V N 0.705 120.659 119.914 0.068 0.000 2.667 58 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 58 V C 2.485 178.637 176.094 0.097 0.000 1.065 58 V CA 2.202 64.553 62.300 0.086 0.000 1.083 58 V CB 0.061 31.957 31.823 0.122 0.000 0.692 58 V HN 0.452 nan 8.190 nan 0.000 0.468 59 M N 0.080 119.711 119.600 0.053 0.000 2.175 59 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 59 M C 2.248 178.632 176.300 0.140 0.000 1.063 59 M CA 1.725 57.098 55.300 0.121 0.000 1.119 59 M CB -1.938 30.702 32.600 0.067 0.000 1.377 59 M HN 0.425 nan 8.290 nan 0.000 0.415 60 G N 0.262 109.120 108.800 0.096 0.000 2.403 60 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 60 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 60 G C 1.400 176.366 174.900 0.109 0.000 1.154 60 G CA 0.471 45.628 45.100 0.095 0.000 0.784 60 G HN 0.383 nan 8.290 nan 0.000 0.538 61 N N 0.468 119.223 118.700 0.090 0.000 2.205 61 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 61 N C 1.898 177.445 175.510 0.062 0.000 1.015 61 N CA 0.647 53.746 53.050 0.082 0.000 0.862 61 N CB -0.202 38.328 38.487 0.072 0.000 0.986 61 N HN 0.303 nan 8.380 nan 0.000 0.429 62 L N 0.043 121.289 121.223 0.038 0.000 2.592 62 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 62 L C 2.029 178.688 176.870 -0.351 0.000 1.127 62 L CA 0.103 54.934 54.840 -0.015 0.000 0.884 62 L CB 0.033 42.198 42.059 0.177 0.000 1.065 62 L HN 0.057 nan 8.230 nan 0.000 0.457 63 E N 0.907 120.850 120.200 -0.429 0.000 2.016 63 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 63 E C 1.852 178.107 176.600 -0.574 0.000 0.985 63 E CA 1.787 57.724 56.400 -0.771 0.000 0.802 63 E CB -0.244 29.126 29.700 -0.548 0.000 0.762 63 E HN 0.334 nan 8.360 nan 0.000 0.448 64 F N -0.183 119.614 119.950 -0.255 0.000 2.293 64 F HA 0.047 4.574 4.527 -0.000 0.000 0.297 64 F C 2.004 177.717 175.800 -0.145 0.000 1.089 64 F CA 0.271 58.167 58.000 -0.173 0.000 1.377 64 F CB -0.204 38.727 39.000 -0.114 0.000 1.051 64 F HN 0.137 nan 8.300 nan 0.000 0.511 65 L N 0.537 121.781 121.223 0.034 0.000 2.012 65 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 65 L C 2.116 178.959 176.870 -0.044 0.000 1.073 65 L CA 1.826 56.667 54.840 0.002 0.000 0.748 65 L CB -0.812 41.256 42.059 0.015 0.000 0.891 65 L HN 0.112 nan 8.230 nan 0.000 0.431 66 I N -0.838 119.673 120.570 -0.098 0.000 2.315 66 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 66 I C 2.127 178.171 176.117 -0.122 0.000 1.117 66 I CA 1.326 62.571 61.300 -0.093 0.000 1.404 66 I CB -0.379 37.565 38.000 -0.093 0.000 1.071 66 I HN 0.317 nan 8.210 nan 0.000 0.419 67 D N 1.227 121.512 120.400 -0.192 0.000 2.123 67 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 67 D C 1.910 178.161 176.300 -0.082 0.000 0.992 67 D CA 1.536 55.433 54.000 -0.172 0.000 0.833 67 D CB 0.011 40.655 40.800 -0.261 0.000 0.954 67 D HN 0.185 nan 8.370 nan 0.000 0.455 68 N N -0.602 118.069 118.700 -0.049 0.000 2.250 68 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 68 N C 1.333 176.810 175.510 -0.054 0.000 1.017 68 N CA 1.413 54.444 53.050 -0.031 0.000 0.866 68 N CB 0.176 38.657 38.487 -0.009 0.000 0.985 68 N HN 0.369 nan 8.380 nan 0.000 0.429 69 G N 0.824 109.581 108.800 -0.072 0.000 2.164 69 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 69 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 69 G C -0.253 174.519 174.900 -0.214 0.000 1.031 69 G CA -0.314 44.722 45.100 -0.107 0.000 0.730 69 G HN 0.229 nan 8.290 nan 0.000 0.501 70 I N 2.250 122.716 120.570 -0.173 0.000 2.353 70 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 70 I C 0.769 176.783 176.117 -0.172 0.000 0.992 70 I CA -1.190 59.981 61.300 -0.215 0.000 1.268 70 I CB 0.711 38.658 38.000 -0.088 0.000 1.387 70 I HN 0.087 nan 8.210 nan 0.000 0.478 71 H N 4.977 124.060 119.070 0.022 0.000 2.815 71 H HA 0.312 4.868 4.556 -0.000 0.000 0.350 71 H C -0.049 175.295 175.328 0.028 0.000 1.080 71 H CA -0.347 55.718 56.048 0.028 0.000 1.433 71 H CB 0.826 30.604 29.762 0.026 0.000 1.432 71 H HN 0.664 nan 8.280 nan 0.000 0.592 72 A N 4.139 127.054 122.820 0.158 0.000 2.328 72 A HA 0.381 4.701 4.320 -0.000 0.000 0.318 72 A C -0.246 177.386 177.584 0.080 0.000 1.347 72 A CA -0.711 51.383 52.037 0.095 0.000 0.842 72 A CB 0.321 19.373 19.000 0.086 0.000 1.148 72 A HN 0.437 nan 8.150 nan 0.000 0.499 73 V N 3.760 123.708 119.914 0.057 0.000 2.389 73 V HA 0.278 4.398 4.120 -0.000 0.000 0.264 73 V C -0.135 175.950 176.094 -0.016 0.000 1.049 73 V CA -0.120 62.213 62.300 0.054 0.000 0.932 73 V CB 0.864 32.696 31.823 0.015 0.000 1.011 73 V HN 0.563 nan 8.190 nan 0.000 0.475 74 V N 4.316 124.244 119.914 0.023 0.000 2.444 74 V HA 0.585 4.705 4.120 -0.000 0.000 0.294 74 V C 0.977 177.029 176.094 -0.070 0.000 1.022 74 V CA 0.070 62.308 62.300 -0.104 0.000 0.850 74 V CB 1.448 33.208 31.823 -0.105 0.000 0.992 74 V HN 0.839 nan 8.190 nan 0.000 0.426 75 G N 2.243 110.804 108.800 -0.399 0.000 3.062 75 G HA2 0.060 4.020 3.960 -0.000 0.000 0.228 75 G HA3 0.060 4.020 3.960 -0.000 0.000 0.228 75 G C 0.571 175.282 174.900 -0.314 0.000 1.094 75 G CA 0.053 44.960 45.100 -0.323 0.000 0.782 75 G HN 0.591 nan 8.290 nan 0.000 0.541 76 T N 2.739 117.119 114.554 -0.290 0.000 2.829 76 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 76 T C 0.894 175.666 174.700 0.120 0.000 0.970 76 T CA 0.351 62.436 62.100 -0.025 0.000 1.168 76 T CB 0.754 69.647 68.868 0.042 0.000 0.911 76 T HN 0.332 nan 8.240 nan 0.000 0.535 77 T N 0.303 114.913 114.554 0.093 0.000 2.868 77 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 77 T C 0.837 175.600 174.700 0.104 0.000 1.028 77 T CA -0.251 61.917 62.100 0.113 0.000 1.059 77 T CB 1.100 70.003 68.868 0.058 0.000 0.991 77 T HN 1.158 nan 8.240 nan 0.000 0.531 78 G N 0.743 109.617 108.800 0.124 0.000 3.043 78 G HA2 0.012 3.972 3.960 -0.000 0.000 0.239 78 G HA3 0.012 3.972 3.960 -0.000 0.000 0.239 78 G C -0.697 174.125 174.900 -0.130 0.000 1.042 78 G CA -0.958 44.135 45.100 -0.013 0.000 1.189 78 G HN 0.666 nan 8.290 nan 0.000 0.578 79 F N 2.091 121.942 119.950 -0.165 0.000 2.810 79 F HA 0.454 4.981 4.527 -0.000 0.000 0.373 79 F C 1.036 176.679 175.800 -0.262 0.000 1.174 79 F CA -0.060 57.723 58.000 -0.361 0.000 1.141 79 F CB 1.454 40.110 39.000 -0.574 0.000 1.420 79 F HN 0.422 nan 8.300 nan 0.000 0.518 80 T N -1.092 113.383 114.554 -0.133 0.000 2.828 80 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 80 T C 1.353 176.100 174.700 0.079 0.000 1.019 80 T CA -0.205 61.895 62.100 -0.001 0.000 1.031 80 T CB 1.721 70.566 68.868 -0.039 0.000 1.001 80 T HN 0.528 nan 8.240 nan 0.000 0.531 81 A N 0.621 123.554 122.820 0.187 0.000 2.225 81 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 81 A C 2.157 179.833 177.584 0.153 0.000 1.164 81 A CA 1.169 53.366 52.037 0.267 0.000 0.710 81 A CB -0.755 18.338 19.000 0.155 0.000 0.780 81 A HN 0.954 nan 8.150 nan 0.000 0.473 82 E N -0.684 119.542 120.200 0.043 0.000 2.415 82 E HA 0.008 4.358 4.350 -0.000 0.000 0.197 82 E C 1.751 178.300 176.600 -0.085 0.000 1.007 82 E CA -0.025 56.363 56.400 -0.021 0.000 0.890 82 E CB -0.221 29.454 29.700 -0.042 0.000 0.891 82 E HN 0.582 nan 8.360 nan 0.000 0.496 83 R N 0.012 120.426 120.500 -0.143 0.000 2.119 83 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 83 R C 1.911 178.112 176.300 -0.164 0.000 1.088 83 R CA 0.963 56.909 56.100 -0.258 0.000 0.984 83 R CB -0.162 29.837 30.300 -0.502 0.000 0.884 83 R HN 0.160 nan 8.270 nan 0.000 0.447 84 F N 1.043 121.031 119.950 0.063 0.000 2.259 84 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 84 F C 2.600 178.378 175.800 -0.038 0.000 1.088 84 F CA 0.895 58.938 58.000 0.071 0.000 1.358 84 F CB -0.009 39.033 39.000 0.070 0.000 1.040 84 F HN 0.025 nan 8.300 nan 0.000 0.505 85 Q N 0.020 119.875 119.800 0.090 0.000 2.061 85 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 85 Q C 2.039 177.940 176.000 -0.165 0.000 0.984 85 Q CA 1.715 57.502 55.803 -0.026 0.000 0.846 85 Q CB -0.234 28.477 28.738 -0.045 0.000 0.902 85 Q HN 0.511 nan 8.270 nan 0.000 0.421 86 Q N -0.743 118.860 119.800 -0.328 0.000 2.389 86 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 86 Q C 1.971 177.336 176.000 -1.059 0.000 0.944 86 Q CA 0.381 55.753 55.803 -0.719 0.000 0.908 86 Q CB 0.484 28.718 28.738 -0.841 0.000 1.002 86 Q HN 0.151 nan 8.270 nan 0.000 0.493 87 V N 0.779 120.406 119.914 -0.479 0.000 2.379 87 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 87 V C 1.728 177.882 176.094 0.099 0.000 1.044 87 V CA 1.797 64.117 62.300 0.033 0.000 1.036 87 V CB -0.232 31.758 31.823 0.278 0.000 0.664 87 V HN 0.340 nan 8.190 nan 0.000 0.453 88 E N -0.338 119.877 120.200 0.024 0.000 2.150 88 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 88 E C 2.353 178.952 176.600 -0.003 0.000 0.985 88 E CA 1.254 57.675 56.400 0.034 0.000 0.814 88 E CB -0.157 29.556 29.700 0.021 0.000 0.752 88 E HN 0.478 nan 8.360 nan 0.000 0.466 89 S N -0.466 115.166 115.700 -0.113 0.000 2.453 89 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 89 S C 1.231 175.827 174.600 -0.006 0.000 1.005 89 S CA 0.544 58.673 58.200 -0.119 0.000 0.949 89 S CB -0.074 62.983 63.200 -0.240 0.000 0.774 89 S HN 0.398 nan 8.310 nan 0.000 0.510 90 W N 1.157 122.471 121.300 0.023 0.000 2.494 90 W HA 0.290 4.950 4.660 -0.000 0.000 0.286 90 W C 1.490 178.019 176.519 0.016 0.000 1.218 90 W CA 0.033 57.385 57.345 0.012 0.000 1.313 90 W CB -0.913 28.555 29.460 0.013 0.000 1.105 90 W HN 0.301 nan 8.180 nan 0.000 0.561 91 L N -0.022 121.349 121.223 0.247 0.000 2.627 91 L HA -0.030 4.310 4.340 -0.000 0.000 0.233 91 L C 1.810 178.743 176.870 0.105 0.000 1.144 91 L CA -0.151 54.785 54.840 0.161 0.000 0.892 91 L CB -0.529 41.618 42.059 0.146 0.000 1.039 91 L HN -0.278 nan 8.230 nan 0.000 0.442 92 V N 0.066 120.038 119.914 0.097 0.000 2.407 92 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 92 V C 2.614 178.746 176.094 0.063 0.000 1.041 92 V CA 1.729 64.068 62.300 0.065 0.000 1.040 92 V CB -0.386 31.466 31.823 0.049 0.000 0.671 92 V HN 0.497 nan 8.190 nan 0.000 0.455 93 A N -0.819 122.049 122.820 0.079 0.000 2.066 93 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 93 A C 1.311 178.925 177.584 0.050 0.000 1.157 93 A CA 1.036 53.110 52.037 0.062 0.000 0.670 93 A CB -0.117 18.925 19.000 0.069 0.000 0.804 93 A HN 0.395 nan 8.150 nan 0.000 0.453 94 K N -0.207 120.231 120.400 0.063 0.000 2.646 94 K HA 0.307 4.627 4.320 -0.000 0.000 0.210 94 K C -2.320 174.319 176.600 0.064 0.000 1.020 94 K CA -1.952 54.366 56.287 0.052 0.000 1.040 94 K CB 1.957 34.482 32.500 0.041 0.000 1.253 94 K HN 0.056 nan 8.250 nan 0.000 0.532 95 P HA -0.062 nan 4.420 nan 0.000 0.222 95 P C 0.331 177.671 177.300 0.066 0.000 1.153 95 P CA 0.758 63.891 63.100 0.056 0.000 0.798 95 P CB 0.482 32.207 31.700 0.042 0.000 0.796 96 N N -0.320 118.421 118.700 0.068 0.000 2.550 96 N HA -0.008 4.732 4.740 -0.000 0.000 0.186 96 N C 0.127 175.736 175.510 0.165 0.000 1.110 96 N CA 0.741 53.846 53.050 0.093 0.000 0.912 96 N CB -0.348 38.181 38.487 0.069 0.000 0.968 96 N HN 0.181 nan 8.380 nan 0.000 0.448 97 T N 0.010 114.650 114.554 0.142 0.000 2.799 97 T HA 0.389 4.739 4.350 -0.000 0.000 0.286 97 T C 0.051 174.892 174.700 0.236 0.000 0.973 97 T CA -0.451 61.767 62.100 0.197 0.000 1.035 97 T CB 1.841 70.758 68.868 0.082 0.000 0.932 97 T HN -0.193 nan 8.240 nan 0.000 0.469 98 S N 1.941 117.872 115.700 0.386 0.000 2.472 98 S HA 0.619 5.089 4.470 -0.000 0.000 0.303 98 S C -0.464 174.235 174.600 0.164 0.000 1.099 98 S CA -0.739 57.560 58.200 0.165 0.000 1.077 98 S CB 1.201 64.375 63.200 -0.044 0.000 1.031 98 S HN 0.518 nan 8.310 nan 0.000 0.487 99 V N 4.403 124.383 119.914 0.111 0.000 2.409 99 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 99 V C -0.991 175.143 176.094 0.066 0.000 1.017 99 V CA -0.713 61.651 62.300 0.107 0.000 0.841 99 V CB 1.339 33.247 31.823 0.140 0.000 1.003 99 V HN 0.684 nan 8.190 nan 0.000 0.426 100 L N 7.679 128.936 121.223 0.057 0.000 2.287 100 L HA 0.717 5.057 4.340 -0.000 0.000 0.287 100 L C -0.665 176.218 176.870 0.022 0.000 1.022 100 L CA -0.119 54.741 54.840 0.033 0.000 0.814 100 L CB 1.059 43.152 42.059 0.056 0.000 1.217 100 L HN 0.554 nan 8.230 nan 0.000 0.420 101 I N 5.330 125.868 120.570 -0.055 0.000 2.418 101 I HA 0.731 4.901 4.170 -0.000 0.000 0.287 101 I C -0.242 175.737 176.117 -0.229 0.000 1.008 101 I CA -0.588 60.616 61.300 -0.160 0.000 1.104 101 I CB 1.784 39.600 38.000 -0.307 0.000 1.264 101 I HN 0.784 nan 8.210 nan 0.000 0.438 102 A N 7.761 130.351 122.820 -0.383 0.000 2.355 102 A HA 0.810 5.130 4.320 -0.000 0.000 0.317 102 A C -2.252 175.088 177.584 -0.407 0.000 1.094 102 A CA -1.408 50.291 52.037 -0.565 0.000 0.764 102 A CB 1.226 19.516 19.000 -1.183 0.000 1.230 102 A HN 0.550 nan 8.150 nan 0.000 0.448 103 P HA 0.091 nan 4.420 nan 0.000 0.255 103 P C -0.390 176.878 177.300 -0.055 0.000 1.248 103 P CA 0.458 63.505 63.100 -0.088 0.000 0.807 103 P CB 0.259 31.945 31.700 -0.022 0.000 1.150 104 N N -0.354 118.264 118.700 -0.137 0.000 2.616 104 N HA 0.155 4.895 4.740 -0.000 0.000 0.281 104 N C -0.883 174.591 175.510 -0.060 0.000 1.145 104 N CA -0.394 52.656 53.050 -0.001 0.000 0.919 104 N CB 0.468 38.977 38.487 0.037 0.000 1.509 104 N HN -0.257 nan 8.380 nan 0.000 0.537 105 F N 0.876 120.953 119.950 0.213 0.000 2.727 105 F HA 0.369 4.896 4.527 -0.000 0.000 0.302 105 F C 1.475 177.436 175.800 0.268 0.000 1.097 105 F CA -0.133 58.008 58.000 0.234 0.000 1.330 105 F CB 0.623 39.803 39.000 0.300 0.000 1.084 105 F HN 0.465 nan 8.300 nan 0.000 0.578 106 A N 0.880 123.971 122.820 0.452 0.000 2.395 106 A HA 0.256 4.576 4.320 -0.000 0.000 0.286 106 A C 1.325 178.935 177.584 0.044 0.000 1.193 106 A CA -0.217 51.954 52.037 0.224 0.000 0.852 106 A CB -0.324 18.782 19.000 0.176 0.000 1.118 106 A HN 0.453 nan 8.150 nan 0.000 0.524 107 I N 2.875 123.466 120.570 0.034 0.000 2.208 107 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 107 I C 2.584 178.615 176.117 -0.143 0.000 1.097 107 I CA 1.761 63.042 61.300 -0.031 0.000 1.363 107 I CB -0.223 37.784 38.000 0.011 0.000 1.051 107 I HN 0.750 nan 8.210 nan 0.000 0.413 108 G N 0.319 109.002 108.800 -0.196 0.000 2.418 108 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 108 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 108 G C 1.844 176.298 174.900 -0.744 0.000 1.158 108 G CA 0.802 45.678 45.100 -0.373 0.000 0.771 108 G HN 0.499 nan 8.290 nan 0.000 0.545 109 A N 0.059 122.329 122.820 -0.917 0.000 1.898 109 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 109 A C 2.576 180.002 177.584 -0.263 0.000 1.181 109 A CA 1.739 53.443 52.037 -0.554 0.000 0.620 109 A CB -0.494 18.387 19.000 -0.198 0.000 0.819 109 A HN 0.251 nan 8.150 nan 0.000 0.442 110 V N 0.041 119.825 119.914 -0.218 0.000 2.453 110 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 110 V C 2.512 178.458 176.094 -0.247 0.000 1.048 110 V CA 1.714 63.912 62.300 -0.171 0.000 1.049 110 V CB -0.727 31.013 31.823 -0.137 0.000 0.672 110 V HN 0.544 nan 8.190 nan 0.000 0.457 111 L N -0.217 120.793 121.223 -0.354 0.000 2.056 111 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 111 L C 2.641 178.950 176.870 -0.935 0.000 1.078 111 L CA 1.497 55.933 54.840 -0.673 0.000 0.749 111 L CB -0.637 41.072 42.059 -0.584 0.000 0.901 111 L HN 0.291 nan 8.230 nan 0.000 0.433 112 S N -0.348 115.072 115.700 -0.466 0.000 2.370 112 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 112 S C 1.965 176.525 174.600 -0.068 0.000 1.033 112 S CA 1.598 59.694 58.200 -0.173 0.000 1.011 112 S CB -0.245 62.938 63.200 -0.028 0.000 0.852 112 S HN 0.321 nan 8.310 nan 0.000 0.457 113 M N 0.046 119.594 119.600 -0.086 0.000 2.200 113 M HA -0.113 4.366 4.480 -0.000 0.000 0.265 113 M C 2.107 178.429 176.300 0.037 0.000 1.066 113 M CA 1.475 56.778 55.300 0.005 0.000 1.127 113 M CB -0.143 32.457 32.600 -0.001 0.000 1.379 113 M HN 0.393 nan 8.290 nan 0.000 0.420 114 H N -0.061 118.929 119.070 -0.132 0.000 2.326 114 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 114 H C 1.536 176.937 175.328 0.122 0.000 1.081 114 H CA 2.272 58.286 56.048 -0.057 0.000 1.334 114 H CB -0.375 29.302 29.762 -0.141 0.000 1.385 114 H HN 0.399 nan 8.280 nan 0.000 0.504 115 F N 0.171 120.148 119.950 0.046 0.000 2.095 115 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 115 F C 2.890 178.722 175.800 0.054 0.000 1.104 115 F CA 0.236 58.251 58.000 0.024 0.000 1.232 115 F CB -0.520 38.541 39.000 0.102 0.000 0.987 115 F HN 0.351 nan 8.300 nan 0.000 0.475 116 A N 0.331 123.345 122.820 0.324 0.000 1.917 116 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 116 A C 2.140 179.867 177.584 0.240 0.000 1.182 116 A CA 1.864 54.137 52.037 0.394 0.000 0.633 116 A CB -0.650 18.544 19.000 0.322 0.000 0.819 116 A HN 0.330 nan 8.150 nan 0.000 0.448 117 K N -1.015 119.447 120.400 0.104 0.000 2.103 117 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 117 K C 2.359 178.947 176.600 -0.019 0.000 1.052 117 K CA 1.411 57.715 56.287 0.029 0.000 0.945 117 K CB -0.145 32.345 32.500 -0.016 0.000 0.722 117 K HN 0.615 nan 8.250 nan 0.000 0.443 118 Q N -0.261 119.511 119.800 -0.047 0.000 2.119 118 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 118 Q C 1.983 178.052 176.000 0.115 0.000 0.972 118 Q CA 1.357 57.164 55.803 0.007 0.000 0.847 118 Q CB 0.014 28.736 28.738 -0.027 0.000 0.903 118 Q HN 0.294 nan 8.270 nan 0.000 0.433 119 A N 0.649 123.476 122.820 0.012 0.000 2.016 119 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 119 A C 2.234 179.706 177.584 -0.187 0.000 1.162 119 A CA 1.093 53.089 52.037 -0.067 0.000 0.662 119 A CB -0.533 18.192 19.000 -0.458 0.000 0.812 119 A HN 0.375 nan 8.150 nan 0.000 0.450 120 A N 0.380 123.052 122.820 -0.247 0.000 1.892 120 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 120 A C 2.182 179.701 177.584 -0.108 0.000 1.188 120 A CA 1.731 53.694 52.037 -0.123 0.000 0.631 120 A CB -0.543 18.493 19.000 0.060 0.000 0.822 120 A HN 0.519 nan 8.150 nan 0.000 0.447 121 R N -1.886 118.425 120.500 -0.315 0.000 2.293 121 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 121 R C 0.426 176.341 176.300 -0.641 0.000 1.091 121 R CA 1.125 56.898 56.100 -0.545 0.000 1.004 121 R CB -0.273 29.485 30.300 -0.903 0.000 0.865 121 R HN 0.659 nan 8.270 nan 0.000 0.469 122 F N -1.455 118.371 119.950 -0.206 0.000 2.653 122 F HA 0.274 4.801 4.527 -0.000 0.000 0.304 122 F C -0.129 175.230 175.800 -0.736 0.000 1.092 122 F CA -0.399 57.322 58.000 -0.464 0.000 1.279 122 F CB 0.519 39.144 39.000 -0.626 0.000 1.044 122 F HN -0.222 nan 8.300 nan 0.000 0.564 123 F N -0.415 119.567 119.950 0.054 0.000 2.576 123 F HA 0.344 4.871 4.527 -0.000 0.000 0.313 123 F C 0.807 176.658 175.800 0.085 0.000 1.078 123 F CA -1.192 56.863 58.000 0.091 0.000 0.921 123 F CB 1.097 40.186 39.000 0.149 0.000 1.232 123 F HN -0.308 nan 8.300 nan 0.000 0.459 124 D N 0.271 120.829 120.400 0.264 0.000 2.178 124 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 124 D C 0.062 176.467 176.300 0.176 0.000 0.974 124 D CA 1.370 55.471 54.000 0.168 0.000 0.841 124 D CB 0.196 41.074 40.800 0.130 0.000 0.953 124 D HN 0.235 nan 8.370 nan 0.000 0.478 125 S N -1.030 114.810 115.700 0.232 0.000 2.536 125 S HA 0.794 5.264 4.470 -0.000 0.000 0.287 125 S C -0.910 173.819 174.600 0.215 0.000 1.101 125 S CA -0.804 57.501 58.200 0.175 0.000 0.950 125 S CB 2.606 65.878 63.200 0.121 0.000 1.056 125 S HN 0.145 nan 8.310 nan 0.000 0.481 126 A N 2.535 125.435 122.820 0.134 0.000 2.437 126 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 126 A C -1.011 176.543 177.584 -0.050 0.000 1.038 126 A CA -0.715 51.337 52.037 0.025 0.000 0.708 126 A CB 1.177 20.292 19.000 0.191 0.000 1.251 126 A HN 0.718 nan 8.150 nan 0.000 0.409 127 E N 0.744 120.860 120.200 -0.140 0.000 2.369 127 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 127 E C -1.371 175.165 176.600 -0.108 0.000 0.909 127 E CA -0.982 55.376 56.400 -0.070 0.000 0.775 127 E CB 2.671 32.394 29.700 0.039 0.000 1.270 127 E HN 0.362 nan 8.360 nan 0.000 0.445 128 V N 2.620 122.509 119.914 -0.042 0.000 2.459 128 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 128 V C -0.335 175.803 176.094 0.073 0.000 1.029 128 V CA -0.578 61.709 62.300 -0.020 0.000 0.874 128 V CB 1.298 33.109 31.823 -0.019 0.000 0.985 128 V HN 0.512 nan 8.190 nan 0.000 0.438 129 I N 4.639 125.252 120.570 0.072 0.000 2.418 129 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 129 I C -0.447 175.721 176.117 0.085 0.000 1.008 129 I CA -0.560 60.805 61.300 0.108 0.000 1.104 129 I CB 2.025 40.061 38.000 0.061 0.000 1.264 129 I HN 0.793 nan 8.210 nan 0.000 0.438 130 E N 7.045 127.313 120.200 0.113 0.000 2.227 130 E HA 0.813 5.163 4.350 -0.000 0.000 0.268 130 E C -1.587 175.100 176.600 0.145 0.000 0.907 130 E CA -0.777 55.706 56.400 0.138 0.000 0.786 130 E CB 2.129 31.956 29.700 0.212 0.000 1.191 130 E HN 0.358 nan 8.360 nan 0.000 0.411 131 L N 2.222 123.503 121.223 0.097 0.000 2.438 131 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 131 L C -0.989 175.893 176.870 0.020 0.000 0.972 131 L CA -0.467 54.421 54.840 0.080 0.000 0.831 131 L CB 1.720 43.776 42.059 -0.005 0.000 1.273 131 L HN 0.660 nan 8.230 nan 0.000 0.405 132 H N -1.341 117.793 119.070 0.106 0.000 2.949 132 H HA 0.532 5.088 4.556 -0.000 0.000 0.356 132 H C -0.729 174.637 175.328 0.063 0.000 1.212 132 H CA -0.898 55.214 56.048 0.108 0.000 1.136 132 H CB 1.281 31.013 29.762 -0.049 0.000 1.869 132 H HN 0.740 nan 8.280 nan 0.000 0.556 133 H N -0.121 119.100 119.070 0.251 0.000 2.913 133 H HA 0.060 4.616 4.556 -0.000 0.000 0.365 133 H C -2.004 173.412 175.328 0.146 0.000 1.155 133 H CA -1.459 54.701 56.048 0.187 0.000 1.417 133 H CB 0.217 30.106 29.762 0.211 0.000 1.386 133 H HN 0.374 nan 8.280 nan 0.000 0.614 134 P HA -0.023 nan 4.420 nan 0.000 0.255 134 P C -0.079 177.083 177.300 -0.230 0.000 1.357 134 P CA 0.760 63.797 63.100 -0.106 0.000 0.839 134 P CB 0.110 31.735 31.700 -0.125 0.000 1.356 135 H N -0.944 118.179 119.070 0.088 0.000 2.549 135 H HA 0.191 4.747 4.556 -0.000 0.000 0.279 135 H C 0.502 175.849 175.328 0.032 0.000 1.018 135 H CA -0.297 55.835 56.048 0.140 0.000 1.175 135 H CB 0.598 30.531 29.762 0.286 0.000 1.485 135 H HN 0.112 nan 8.280 nan 0.000 0.543 136 K N 1.360 121.656 120.400 -0.174 0.000 2.297 136 K HA 0.281 4.601 4.320 -0.000 0.000 0.286 136 K C 0.924 177.472 176.600 -0.088 0.000 1.053 136 K CA -0.022 56.149 56.287 -0.195 0.000 0.940 136 K CB 1.030 33.271 32.500 -0.432 0.000 1.019 136 K HN 0.060 nan 8.250 nan 0.000 0.475 137 A N 3.978 126.780 122.820 -0.031 0.000 1.970 137 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 137 A C -0.033 177.528 177.584 -0.038 0.000 1.170 137 A CA 1.207 53.234 52.037 -0.017 0.000 0.645 137 A CB -0.430 18.576 19.000 0.011 0.000 0.816 137 A HN 0.872 nan 8.150 nan 0.000 0.447 138 D N -0.582 119.781 120.400 -0.061 0.000 2.256 138 D HA 0.575 5.215 4.640 -0.000 0.000 0.240 138 D C -0.711 175.537 176.300 -0.087 0.000 1.062 138 D CA -0.066 53.897 54.000 -0.060 0.000 0.832 138 D CB 1.631 42.402 40.800 -0.048 0.000 1.135 138 D HN 0.177 nan 8.370 nan 0.000 0.484 139 A N 3.267 126.053 122.820 -0.057 0.000 2.381 139 A HA 0.636 4.956 4.320 -0.000 0.000 0.299 139 A C -2.442 175.125 177.584 -0.029 0.000 1.049 139 A CA -1.056 50.952 52.037 -0.048 0.000 0.715 139 A CB 1.083 20.062 19.000 -0.035 0.000 1.222 139 A HN 0.554 nan 8.150 nan 0.000 0.428 140 P HA 0.394 nan 4.420 nan 0.000 0.275 140 P C 0.373 177.651 177.300 -0.037 0.000 1.266 140 P CA -0.247 62.842 63.100 -0.018 0.000 0.793 140 P CB 0.594 32.293 31.700 -0.002 0.000 1.074 141 S N -1.174 114.499 115.700 -0.045 0.000 2.576 141 S HA 0.153 4.623 4.470 -0.000 0.000 0.272 141 S C 1.658 176.260 174.600 0.003 0.000 1.352 141 S CA 0.036 58.193 58.200 -0.071 0.000 1.021 141 S CB 0.106 63.282 63.200 -0.040 0.000 0.887 141 S HN 0.667 nan 8.310 nan 0.000 0.542 142 G N 1.239 110.045 108.800 0.010 0.000 2.469 142 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 142 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 142 G C 1.269 176.202 174.900 0.055 0.000 1.150 142 G CA 1.281 46.401 45.100 0.032 0.000 0.763 142 G HN 0.780 nan 8.290 nan 0.000 0.561 143 T N 1.519 116.124 114.554 0.086 0.000 2.746 143 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 143 T C 2.802 177.556 174.700 0.090 0.000 1.039 143 T CA 1.499 63.661 62.100 0.103 0.000 1.142 143 T CB -0.325 68.635 68.868 0.154 0.000 0.866 143 T HN 0.390 nan 8.240 nan 0.000 0.444 144 A N 1.484 124.360 122.820 0.094 0.000 1.898 144 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 144 A C 2.674 180.283 177.584 0.041 0.000 1.181 144 A CA 1.696 53.776 52.037 0.072 0.000 0.620 144 A CB -1.156 17.892 19.000 0.080 0.000 0.819 144 A HN 0.490 nan 8.150 nan 0.000 0.442 145 A N 0.197 123.036 122.820 0.032 0.000 1.883 145 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 145 A C 2.251 179.850 177.584 0.025 0.000 1.186 145 A CA 2.106 54.154 52.037 0.019 0.000 0.624 145 A CB -0.547 18.461 19.000 0.013 0.000 0.822 145 A HN 0.621 nan 8.150 nan 0.000 0.444 146 R N -0.875 119.646 120.500 0.035 0.000 2.073 146 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 146 R C 2.120 178.444 176.300 0.040 0.000 1.134 146 R CA 2.217 58.339 56.100 0.037 0.000 0.952 146 R CB -0.905 29.419 30.300 0.041 0.000 0.850 146 R HN 0.423 nan 8.270 nan 0.000 0.433 147 T N 0.812 115.394 114.554 0.047 0.000 2.684 147 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 147 T C 1.900 176.629 174.700 0.049 0.000 1.036 147 T CA 1.588 63.720 62.100 0.053 0.000 1.148 147 T CB -0.480 68.421 68.868 0.056 0.000 0.863 147 T HN 0.515 nan 8.240 nan 0.000 0.436 148 A N 1.774 124.614 122.820 0.033 0.000 1.908 148 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 148 A C 2.286 179.888 177.584 0.031 0.000 1.181 148 A CA 1.649 53.701 52.037 0.024 0.000 0.627 148 A CB -0.448 18.554 19.000 0.004 0.000 0.818 148 A HN 0.459 nan 8.150 nan 0.000 0.445 149 K N -0.544 119.873 120.400 0.028 0.000 2.057 149 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 149 K C 1.850 178.469 176.600 0.033 0.000 1.050 149 K CA 1.290 57.593 56.287 0.026 0.000 0.935 149 K CB -0.353 32.160 32.500 0.022 0.000 0.715 149 K HN 0.487 nan 8.250 nan 0.000 0.439 150 L N 0.718 121.965 121.223 0.040 0.000 2.156 150 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 150 L C 2.287 179.192 176.870 0.059 0.000 1.095 150 L CA 0.770 55.637 54.840 0.044 0.000 0.770 150 L CB -0.316 41.771 42.059 0.047 0.000 0.914 150 L HN 0.141 nan 8.230 nan 0.000 0.439 151 I N -0.009 120.609 120.570 0.081 0.000 2.252 151 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 151 I C 2.801 178.968 176.117 0.083 0.000 1.102 151 I CA 1.139 62.510 61.300 0.118 0.000 1.385 151 I CB -0.400 37.699 38.000 0.165 0.000 1.064 151 I HN 0.184 nan 8.210 nan 0.000 0.414 152 A N 0.337 123.191 122.820 0.058 0.000 1.933 152 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 152 A C 2.199 179.798 177.584 0.025 0.000 1.175 152 A CA 1.936 53.997 52.037 0.039 0.000 0.628 152 A CB -0.500 18.516 19.000 0.028 0.000 0.814 152 A HN 0.382 nan 8.150 nan 0.000 0.444 153 E N 0.443 120.657 120.200 0.023 0.000 2.051 153 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 153 E C 2.018 178.619 176.600 0.001 0.000 0.991 153 E CA 1.642 58.049 56.400 0.012 0.000 0.799 153 E CB -0.553 29.155 29.700 0.013 0.000 0.748 153 E HN 0.460 nan 8.360 nan 0.000 0.449 154 A N 0.363 123.186 122.820 0.006 0.000 2.024 154 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 154 A C 1.968 179.528 177.584 -0.041 0.000 1.164 154 A CA 1.605 53.631 52.037 -0.017 0.000 0.643 154 A CB -0.385 18.612 19.000 -0.004 0.000 0.806 154 A HN 0.186 nan 8.150 nan 0.000 0.451 155 R N -0.582 119.910 120.500 -0.014 0.000 2.426 155 R HA 0.119 4.459 4.340 -0.000 0.000 0.263 155 R C 0.291 176.579 176.300 -0.020 0.000 0.961 155 R CA -0.157 55.931 56.100 -0.020 0.000 1.086 155 R CB 0.001 30.313 30.300 0.020 0.000 1.186 155 R HN 0.407 nan 8.270 nan 0.000 0.537 156 K N 0.639 121.026 120.400 -0.021 0.000 2.430 156 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 156 K C 0.686 177.270 176.600 -0.027 0.000 1.063 156 K CA 1.126 57.403 56.287 -0.018 0.000 1.071 156 K CB 0.197 32.688 32.500 -0.016 0.000 0.899 156 K HN 0.339 nan 8.250 nan 0.000 0.473 157 G N 3.286 112.074 108.800 -0.020 0.000 2.176 157 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 157 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 157 G C -0.021 174.863 174.900 -0.027 0.000 0.986 157 G CA 0.024 45.109 45.100 -0.023 0.000 0.643 157 G HN 0.498 nan 8.290 nan 0.000 0.522 158 L N 0.987 122.194 121.223 -0.027 0.000 2.375 158 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 158 L C -1.526 175.341 176.870 -0.006 0.000 1.058 158 L CA -2.132 52.694 54.840 -0.024 0.000 0.803 158 L CB 0.599 42.639 42.059 -0.032 0.000 1.212 158 L HN -0.089 nan 8.230 nan 0.000 0.451 159 P HA 0.168 nan 4.420 nan 0.000 0.269 159 P C -2.415 174.897 177.300 0.020 0.000 1.215 159 P CA -0.808 62.298 63.100 0.010 0.000 0.780 159 P CB -0.367 31.341 31.700 0.013 0.000 0.898 160 P HA 0.045 nan 4.420 nan 0.000 0.271 160 P C -0.426 176.897 177.300 0.038 0.000 1.233 160 P CA -0.135 62.981 63.100 0.027 0.000 0.789 160 P CB 0.280 31.992 31.700 0.021 0.000 0.951 161 N N 1.646 120.373 118.700 0.045 0.000 2.294 161 N HA 0.030 4.770 4.740 -0.000 0.000 0.263 161 N C -1.916 173.620 175.510 0.044 0.000 1.281 161 N CA -0.313 52.769 53.050 0.054 0.000 0.846 161 N CB -0.965 37.552 38.487 0.050 0.000 1.061 161 N HN 0.338 nan 8.380 nan 0.000 0.478 162 P HA 0.197 nan 4.420 nan 0.000 0.272 162 P C -0.767 176.555 177.300 0.037 0.000 1.223 162 P CA 0.086 63.210 63.100 0.039 0.000 0.784 162 P CB 0.732 32.457 31.700 0.042 0.000 0.923 163 D N 0.286 120.704 120.400 0.030 0.000 2.414 163 D HA 0.328 4.968 4.640 -0.000 0.000 0.187 163 D C -0.629 175.685 176.300 0.022 0.000 1.255 163 D CA -0.462 53.555 54.000 0.028 0.000 0.825 163 D CB 0.509 41.327 40.800 0.029 0.000 1.912 163 D HN 0.214 nan 8.370 nan 0.000 0.530 164 A N 2.622 125.455 122.820 0.021 0.000 2.423 164 A HA 0.283 4.603 4.320 -0.000 0.000 0.246 164 A C 0.697 178.290 177.584 0.016 0.000 1.278 164 A CA -0.070 51.977 52.037 0.017 0.000 0.903 164 A CB -0.078 18.931 19.000 0.016 0.000 0.997 164 A HN 0.415 nan 8.150 nan 0.000 0.510 165 T N 1.761 116.326 114.554 0.017 0.000 2.822 165 T HA 0.153 4.503 4.350 -0.000 0.000 0.288 165 T C 1.479 176.187 174.700 0.013 0.000 0.991 165 T CA 1.025 63.135 62.100 0.016 0.000 1.176 165 T CB 0.483 69.363 68.868 0.020 0.000 0.951 165 T HN 0.641 nan 8.240 nan 0.000 0.526 166 S N 1.442 117.149 115.700 0.011 0.000 2.665 166 S HA 0.147 4.617 4.470 -0.000 0.000 0.240 166 S C 0.909 175.514 174.600 0.009 0.000 1.081 166 S CA -0.121 58.084 58.200 0.009 0.000 0.887 166 S CB 0.296 63.502 63.200 0.008 0.000 0.805 166 S HN 0.754 nan 8.310 nan 0.000 0.486 167 T N -0.062 114.497 114.554 0.009 0.000 2.824 167 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 167 T C -0.783 173.922 174.700 0.009 0.000 0.993 167 T CA -0.494 61.610 62.100 0.008 0.000 0.967 167 T CB 1.763 70.635 68.868 0.006 0.000 0.960 167 T HN 0.192 nan 8.240 nan 0.000 0.441 168 S N 2.571 118.277 115.700 0.009 0.000 2.541 168 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 168 S C -0.977 173.629 174.600 0.010 0.000 1.133 168 S CA -0.938 57.269 58.200 0.011 0.000 0.876 168 S CB 0.925 64.134 63.200 0.015 0.000 1.105 168 S HN 0.796 nan 8.310 nan 0.000 0.470 169 L N 3.557 124.787 121.223 0.011 0.000 2.371 169 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 169 L C -2.075 174.802 176.870 0.012 0.000 1.124 169 L CA -1.990 52.856 54.840 0.010 0.000 0.816 169 L CB 0.344 42.408 42.059 0.008 0.000 1.129 169 L HN 0.503 nan 8.230 nan 0.000 0.448 170 P HA 0.028 nan 4.420 nan 0.000 0.261 170 P C 0.764 178.073 177.300 0.014 0.000 1.183 170 P CA 0.795 63.901 63.100 0.010 0.000 0.761 170 P CB 0.619 32.323 31.700 0.007 0.000 0.785 171 G N 2.968 111.779 108.800 0.018 0.000 2.195 171 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 171 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 171 G C 1.214 176.144 174.900 0.049 0.000 0.984 171 G CA 0.458 45.574 45.100 0.026 0.000 0.633 171 G HN 0.663 nan 8.290 nan 0.000 0.525 172 A N 0.193 123.041 122.820 0.047 0.000 1.917 172 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 172 A C 2.168 179.824 177.584 0.120 0.000 1.182 172 A CA 2.081 54.154 52.037 0.061 0.000 0.633 172 A CB -0.312 18.709 19.000 0.036 0.000 0.819 172 A HN 0.353 nan 8.150 nan 0.000 0.448 173 R N -0.430 120.134 120.500 0.106 0.000 2.320 173 R HA 0.239 4.579 4.340 -0.000 0.000 0.211 173 R C 1.036 177.384 176.300 0.080 0.000 0.931 173 R CA 0.672 56.857 56.100 0.142 0.000 1.071 173 R CB -1.191 29.148 30.300 0.065 0.000 1.025 173 R HN 0.775 nan 8.270 nan 0.000 0.495 174 G N 0.227 109.055 108.800 0.047 0.000 2.760 174 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 174 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 174 G C -0.658 174.164 174.900 -0.130 0.000 1.359 174 G CA -0.460 44.538 45.100 -0.169 0.000 0.861 174 G HN 0.408 nan 8.290 nan 0.000 0.541 175 A N -0.201 122.529 122.820 -0.151 0.000 2.363 175 A HA 0.589 4.909 4.320 -0.000 0.000 0.270 175 A C 0.223 177.747 177.584 -0.101 0.000 1.121 175 A CA 0.802 52.784 52.037 -0.092 0.000 0.800 175 A CB 0.836 19.794 19.000 -0.069 0.000 1.052 175 A HN 1.293 nan 8.150 nan 0.000 0.493 176 D N 2.319 122.682 120.400 -0.062 0.000 2.393 176 D HA 0.361 5.001 4.640 -0.000 0.000 0.232 176 D C -0.775 175.504 176.300 -0.035 0.000 1.192 176 D CA 0.077 54.048 54.000 -0.048 0.000 0.882 176 D CB 0.576 41.358 40.800 -0.029 0.000 1.038 176 D HN 0.122 nan 8.370 nan 0.000 0.499 177 V N 4.706 124.598 119.914 -0.036 0.000 2.318 177 V HA 0.173 4.293 4.120 -0.000 0.000 0.271 177 V C 0.001 176.089 176.094 -0.009 0.000 1.030 177 V CA -0.686 61.602 62.300 -0.020 0.000 0.844 177 V CB 1.055 32.867 31.823 -0.019 0.000 1.015 177 V HN 0.652 nan 8.190 nan 0.000 0.460 178 D N 4.536 124.934 120.400 -0.004 0.000 2.811 178 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 178 D C 1.349 177.652 176.300 0.005 0.000 1.157 178 D CA 1.908 55.910 54.000 0.003 0.000 0.716 178 D CB -1.179 39.626 40.800 0.008 0.000 1.077 178 D HN 1.297 nan 8.370 nan 0.000 0.428 179 G N -1.577 107.223 108.800 0.000 0.000 2.176 179 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 179 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 179 G C 0.141 175.043 174.900 0.004 0.000 0.979 179 G CA 0.173 45.275 45.100 0.004 0.000 0.641 179 G HN 0.449 nan 8.290 nan 0.000 0.530 180 I N 1.525 122.092 120.570 -0.005 0.000 2.355 180 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 180 I C -2.327 173.758 176.117 -0.053 0.000 0.999 180 I CA -3.136 58.157 61.300 -0.012 0.000 1.163 180 I CB 1.291 39.292 38.000 0.001 0.000 1.316 180 I HN -0.188 nan 8.210 nan 0.000 0.454 181 P HA 0.144 nan 4.420 nan 0.000 0.267 181 P C -0.623 176.517 177.300 -0.267 0.000 1.205 181 P CA 0.025 63.013 63.100 -0.186 0.000 0.765 181 P CB 0.728 32.342 31.700 -0.144 0.000 0.828 182 V N 4.798 124.500 119.914 -0.353 0.000 2.525 182 V HA 0.292 4.412 4.120 -0.000 0.000 0.299 182 V C -0.183 175.705 176.094 -0.343 0.000 1.034 182 V CA -0.572 61.576 62.300 -0.254 0.000 0.863 182 V CB 1.239 32.999 31.823 -0.104 0.000 0.999 182 V HN 0.582 nan 8.190 nan 0.000 0.423 183 H N 3.158 122.229 119.070 0.002 0.000 2.457 183 H HA 0.758 5.314 4.556 -0.000 0.000 0.335 183 H C -0.139 175.200 175.328 0.020 0.000 1.115 183 H CA -0.461 55.589 56.048 0.005 0.000 1.219 183 H CB 2.367 32.127 29.762 -0.004 0.000 1.471 183 H HN 0.743 nan 8.280 nan 0.000 0.491 184 A N 3.671 126.568 122.820 0.129 0.000 2.310 184 A HA 0.450 4.770 4.320 -0.000 0.000 0.304 184 A C -0.410 177.221 177.584 0.079 0.000 1.231 184 A CA -0.617 51.477 52.037 0.095 0.000 0.799 184 A CB 0.533 19.564 19.000 0.052 0.000 1.162 184 A HN 0.415 nan 8.150 nan 0.000 0.486 185 V N 4.038 124.002 119.914 0.083 0.000 2.439 185 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 185 V C -0.132 175.994 176.094 0.055 0.000 1.039 185 V CA -0.597 61.732 62.300 0.049 0.000 0.913 185 V CB 1.347 33.184 31.823 0.024 0.000 0.983 185 V HN 0.795 nan 8.190 nan 0.000 0.460 186 R N 4.787 125.301 120.500 0.025 0.000 2.310 186 R HA 0.549 4.889 4.340 -0.000 0.000 0.316 186 R C -1.322 174.983 176.300 0.008 0.000 1.004 186 R CA -0.551 55.556 56.100 0.013 0.000 0.900 186 R CB 1.289 31.575 30.300 -0.024 0.000 1.152 186 R HN 0.519 nan 8.270 nan 0.000 0.513 187 L N 1.582 122.822 121.223 0.028 0.000 2.376 187 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 187 L C -0.152 176.748 176.870 0.051 0.000 0.987 187 L CA -0.463 54.389 54.840 0.020 0.000 0.828 187 L CB 1.917 43.973 42.059 -0.005 0.000 1.249 187 L HN 0.721 nan 8.230 nan 0.000 0.409 188 A N 3.331 126.177 122.820 0.043 0.000 2.584 188 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 188 A C 1.358 178.980 177.584 0.064 0.000 1.043 188 A CA 1.022 53.101 52.037 0.070 0.000 0.756 188 A CB -0.552 18.478 19.000 0.049 0.000 0.963 188 A HN 1.697 nan 8.150 nan 0.000 0.511 189 G N 1.163 110.017 108.800 0.090 0.000 2.279 189 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 189 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 189 G C 0.255 175.205 174.900 0.083 0.000 1.015 189 G CA 0.158 45.297 45.100 0.065 0.000 0.621 189 G HN 0.824 nan 8.290 nan 0.000 0.506 190 L N 0.478 121.767 121.223 0.110 0.000 2.456 190 L HA 0.616 4.956 4.340 -0.000 0.000 0.257 190 L C 1.664 178.713 176.870 0.298 0.000 1.162 190 L CA -0.562 54.390 54.840 0.188 0.000 0.808 190 L CB 1.217 43.321 42.059 0.075 0.000 1.136 190 L HN 0.040 nan 8.230 nan 0.000 0.466 191 V N -0.329 119.818 119.914 0.389 0.000 3.949 191 V HA 0.463 4.583 4.120 -0.000 0.000 0.195 191 V C -0.014 176.113 176.094 0.055 0.000 1.114 191 V CA 0.285 62.669 62.300 0.140 0.000 1.384 191 V CB 0.613 32.410 31.823 -0.042 0.000 1.685 191 V HN 0.764 nan 8.190 nan 0.000 0.492 192 A N 0.294 122.834 122.820 -0.467 0.000 2.414 192 A HA 0.769 5.089 4.320 -0.000 0.000 0.286 192 A C -1.114 175.915 177.584 -0.925 0.000 1.073 192 A CA -0.334 51.319 52.037 -0.641 0.000 0.727 192 A CB 0.700 19.583 19.000 -0.196 0.000 1.215 192 A HN 0.642 nan 8.150 nan 0.000 0.430 193 H N 0.901 119.702 119.070 -0.448 0.000 2.930 193 H HA 0.607 5.163 4.556 -0.000 0.000 0.371 193 H C -1.208 174.034 175.328 -0.143 0.000 1.169 193 H CA -0.453 55.446 56.048 -0.248 0.000 1.157 193 H CB 2.284 31.938 29.762 -0.182 0.000 1.789 193 H HN 0.763 nan 8.280 nan 0.000 0.547 194 Q N 1.821 121.658 119.800 0.062 0.000 2.280 194 Q HA 0.243 4.583 4.340 -0.000 0.000 0.259 194 Q C -1.592 174.456 176.000 0.080 0.000 0.964 194 Q CA -0.486 55.368 55.803 0.084 0.000 0.844 194 Q CB 2.306 31.113 28.738 0.115 0.000 1.334 194 Q HN 0.656 nan 8.270 nan 0.000 0.423 195 E N 2.274 122.502 120.200 0.047 0.000 2.179 195 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 195 E C -1.055 175.525 176.600 -0.033 0.000 0.945 195 E CA -0.800 55.609 56.400 0.016 0.000 0.792 195 E CB 2.372 32.068 29.700 -0.006 0.000 1.125 195 E HN 0.318 nan 8.360 nan 0.000 0.397 196 V N 4.465 124.334 119.914 -0.076 0.000 2.357 196 V HA 0.236 4.356 4.120 -0.000 0.000 0.284 196 V C -0.555 175.282 176.094 -0.428 0.000 1.018 196 V CA -0.731 61.418 62.300 -0.251 0.000 0.841 196 V CB 0.724 32.413 31.823 -0.224 0.000 0.991 196 V HN 0.476 nan 8.190 nan 0.000 0.437 197 L N 6.288 127.219 121.223 -0.486 0.000 2.282 197 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 197 L C -0.515 175.964 176.870 -0.652 0.000 1.033 197 L CA 0.351 54.941 54.840 -0.417 0.000 0.807 197 L CB 0.803 42.739 42.059 -0.204 0.000 1.209 197 L HN 0.412 nan 8.230 nan 0.000 0.423 198 F N 0.880 120.682 119.950 -0.247 0.000 2.546 198 F HA 0.850 5.377 4.527 -0.000 0.000 0.320 198 F C 0.643 176.204 175.800 -0.398 0.000 1.076 198 F CA -0.800 56.951 58.000 -0.416 0.000 0.928 198 F CB 2.496 40.917 39.000 -0.965 0.000 1.189 198 F HN 0.457 nan 8.300 nan 0.000 0.465 199 G N 0.470 109.307 108.800 0.061 0.000 2.766 199 G HA2 0.522 4.482 3.960 -0.000 0.000 0.297 199 G HA3 0.522 4.482 3.960 -0.000 0.000 0.297 199 G C -1.879 173.214 174.900 0.322 0.000 1.431 199 G CA -0.655 44.538 45.100 0.156 0.000 1.042 199 G HN 0.673 nan 8.290 nan 0.000 0.542 200 T N -0.149 114.611 114.554 0.342 0.000 2.864 200 T HA 0.526 4.875 4.350 -0.000 0.000 0.299 200 T C -0.505 174.292 174.700 0.162 0.000 1.166 200 T CA -0.536 61.718 62.100 0.258 0.000 1.007 200 T CB 1.796 70.827 68.868 0.271 0.000 1.219 200 T HN 0.693 nan 8.240 nan 0.000 0.506 201 E N 0.816 121.080 120.200 0.107 0.000 2.608 201 E HA 0.283 4.633 4.350 -0.000 0.000 0.259 201 E C 1.231 177.876 176.600 0.076 0.000 0.951 201 E CA 1.539 57.985 56.400 0.076 0.000 0.945 201 E CB -0.345 29.387 29.700 0.053 0.000 0.916 201 E HN 1.032 nan 8.360 nan 0.000 0.477 202 G N 3.631 112.471 108.800 0.067 0.000 2.268 202 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.240 202 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.240 202 G C -0.198 174.748 174.900 0.076 0.000 1.010 202 G CA 0.451 45.587 45.100 0.060 0.000 0.618 202 G HN 0.728 nan 8.290 nan 0.000 0.516 203 E N -0.754 119.515 120.200 0.116 0.000 2.390 203 E HA 0.630 4.980 4.350 -0.000 0.000 0.280 203 E C -0.574 176.125 176.600 0.165 0.000 0.992 203 E CA -0.407 56.074 56.400 0.136 0.000 0.790 203 E CB 1.429 31.221 29.700 0.153 0.000 1.248 203 E HN 0.701 nan 8.360 nan 0.000 0.447 204 T N -0.247 114.368 114.554 0.101 0.000 2.916 204 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 204 T C -1.170 173.525 174.700 -0.009 0.000 1.064 204 T CA -0.952 61.166 62.100 0.029 0.000 1.011 204 T CB 1.587 70.456 68.868 0.002 0.000 1.152 204 T HN 0.453 nan 8.240 nan 0.000 0.510 205 L N 1.229 122.385 121.223 -0.113 0.000 2.476 205 L HA 0.713 5.053 4.340 -0.000 0.000 0.269 205 L C -0.988 175.876 176.870 -0.010 0.000 0.965 205 L CA 0.004 54.809 54.840 -0.058 0.000 0.845 205 L CB 2.201 44.194 42.059 -0.111 0.000 1.259 205 L HN 1.045 nan 8.230 nan 0.000 0.403 206 T N 5.799 120.362 114.554 0.014 0.000 2.861 206 T HA 0.703 5.053 4.350 -0.000 0.000 0.287 206 T C -0.628 174.107 174.700 0.058 0.000 1.003 206 T CA -0.202 61.899 62.100 0.001 0.000 0.977 206 T CB 1.464 70.321 68.868 -0.019 0.000 0.996 206 T HN 0.391 nan 8.240 nan 0.000 0.448 207 I N 2.621 123.236 120.570 0.076 0.000 2.439 207 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 207 I C -0.164 176.021 176.117 0.113 0.000 1.021 207 I CA -0.728 60.657 61.300 0.141 0.000 1.091 207 I CB 1.770 39.913 38.000 0.240 0.000 1.242 207 I HN 0.366 nan 8.210 nan 0.000 0.439 208 R N 5.639 126.211 120.500 0.121 0.000 2.393 208 R HA 0.415 4.755 4.340 -0.000 0.000 0.315 208 R C -1.171 175.229 176.300 0.167 0.000 0.952 208 R CA -0.448 55.719 56.100 0.111 0.000 0.842 208 R CB 0.887 31.229 30.300 0.070 0.000 1.163 208 R HN 0.653 nan 8.270 nan 0.000 0.450 209 H N 3.840 122.943 119.070 0.055 0.000 2.481 209 H HA 0.310 4.866 4.556 -0.000 0.000 0.333 209 H C -1.313 174.023 175.328 0.014 0.000 1.066 209 H CA -0.790 55.278 56.048 0.033 0.000 1.209 209 H CB 1.439 31.211 29.762 0.017 0.000 1.445 209 H HN 0.657 nan 8.280 nan 0.000 0.488 210 D N 3.746 123.884 120.400 -0.436 0.000 2.344 210 D HA 0.084 4.723 4.640 -0.000 0.000 0.239 210 D C -0.675 175.199 176.300 -0.710 0.000 1.064 210 D CA -0.340 53.393 54.000 -0.445 0.000 0.829 210 D CB 2.200 42.972 40.800 -0.046 0.000 1.129 210 D HN 0.310 nan 8.370 nan 0.000 0.506 211 S N 2.099 117.323 115.700 -0.793 0.000 2.420 211 S HA 0.315 4.785 4.470 -0.000 0.000 0.313 211 S C 1.111 175.462 174.600 -0.416 0.000 1.079 211 S CA -0.524 57.350 58.200 -0.542 0.000 1.104 211 S CB 0.327 63.267 63.200 -0.433 0.000 0.969 211 S HN 0.339 nan 8.310 nan 0.000 0.471 212 L N 2.817 123.880 121.223 -0.266 0.000 2.664 212 L HA 0.503 4.843 4.340 -0.000 0.000 0.233 212 L C -0.225 176.564 176.870 -0.136 0.000 1.113 212 L CA 0.063 54.804 54.840 -0.165 0.000 0.896 212 L CB 0.238 42.240 42.059 -0.095 0.000 1.163 212 L HN 0.413 nan 8.230 nan 0.000 0.497 213 D N -1.610 118.684 120.400 -0.176 0.000 2.623 213 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 213 D C 0.310 176.481 176.300 -0.214 0.000 1.241 213 D CA -0.663 53.248 54.000 -0.148 0.000 0.788 213 D CB 1.530 42.260 40.800 -0.117 0.000 1.413 213 D HN -0.287 nan 8.370 nan 0.000 0.429 214 R N -0.256 120.174 120.500 -0.117 0.000 2.303 214 R HA -0.067 4.273 4.340 -0.000 0.000 0.225 214 R C 1.359 177.599 176.300 -0.101 0.000 1.114 214 R CA 1.205 57.281 56.100 -0.040 0.000 1.007 214 R CB -0.446 29.887 30.300 0.055 0.000 0.861 214 R HN 0.559 nan 8.270 nan 0.000 0.471 215 T N -2.124 112.348 114.554 -0.138 0.000 3.148 215 T HA -0.028 4.322 4.350 -0.000 0.000 0.253 215 T C 1.822 176.430 174.700 -0.153 0.000 1.134 215 T CA 0.812 62.852 62.100 -0.101 0.000 1.051 215 T CB -0.005 68.824 68.868 -0.065 0.000 0.959 215 T HN 0.204 nan 8.240 nan 0.000 0.525 216 S N 0.873 116.373 115.700 -0.333 0.000 2.423 216 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 216 S C 1.479 175.923 174.600 -0.260 0.000 1.014 216 S CA 0.296 58.298 58.200 -0.331 0.000 0.965 216 S CB -1.064 61.872 63.200 -0.440 0.000 0.785 216 S HN 0.630 nan 8.310 nan 0.000 0.495 217 F N 1.138 121.116 119.950 0.047 0.000 2.615 217 F HA 0.182 4.709 4.527 -0.000 0.000 0.297 217 F C 2.363 178.190 175.800 0.045 0.000 1.124 217 F CA -0.064 57.988 58.000 0.085 0.000 1.451 217 F CB -0.426 38.593 39.000 0.033 0.000 1.103 217 F HN 0.058 nan 8.300 nan 0.000 0.569 218 V N 1.371 121.356 119.914 0.120 0.000 2.237 218 V HA -0.205 3.914 4.120 -0.000 0.000 0.245 218 V C -0.273 175.858 176.094 0.061 0.000 1.046 218 V CA 2.039 64.374 62.300 0.059 0.000 1.007 218 V CB -1.639 30.193 31.823 0.016 0.000 0.638 218 V HN 0.161 nan 8.190 nan 0.000 0.445 219 P HA -0.125 nan 4.420 nan 0.000 0.216 219 P C 1.688 179.051 177.300 0.105 0.000 1.150 219 P CA 1.858 64.996 63.100 0.064 0.000 0.837 219 P CB -0.352 31.379 31.700 0.052 0.000 0.786 220 G N -0.143 108.761 108.800 0.173 0.000 2.459 220 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 220 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 220 G C 1.642 176.726 174.900 0.306 0.000 1.183 220 G CA 1.030 46.310 45.100 0.300 0.000 0.776 220 G HN 0.146 nan 8.290 nan 0.000 0.552 221 V N 1.110 121.075 119.914 0.084 0.000 2.261 221 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 221 V C 2.944 179.014 176.094 -0.040 0.000 1.047 221 V CA 1.561 63.720 62.300 -0.235 0.000 1.015 221 V CB -0.544 31.073 31.823 -0.343 0.000 0.642 221 V HN 0.334 nan 8.190 nan 0.000 0.446 222 L N -0.685 120.541 121.223 0.005 0.000 2.083 222 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 222 L C 2.511 179.405 176.870 0.039 0.000 1.083 222 L CA 1.452 56.304 54.840 0.019 0.000 0.752 222 L CB -0.669 41.403 42.059 0.021 0.000 0.899 222 L HN 0.370 nan 8.230 nan 0.000 0.433 223 L N 0.316 121.576 121.223 0.062 0.000 2.042 223 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 223 L C 2.638 179.552 176.870 0.072 0.000 1.076 223 L CA 1.965 56.844 54.840 0.065 0.000 0.749 223 L CB -0.559 41.546 42.059 0.077 0.000 0.893 223 L HN 0.135 nan 8.230 nan 0.000 0.432 224 A N -0.979 121.910 122.820 0.115 0.000 1.858 224 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 224 A C 2.256 179.877 177.584 0.063 0.000 1.190 224 A CA 2.055 54.167 52.037 0.124 0.000 0.617 224 A CB -1.214 17.939 19.000 0.256 0.000 0.827 224 A HN 0.293 nan 8.150 nan 0.000 0.443 225 V N 0.079 120.020 119.914 0.044 0.000 2.287 225 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 225 V C 2.488 178.596 176.094 0.023 0.000 1.053 225 V CA 2.361 64.678 62.300 0.030 0.000 1.027 225 V CB -0.808 31.026 31.823 0.020 0.000 0.646 225 V HN 0.531 nan 8.190 nan 0.000 0.447 226 R N -0.815 119.699 120.500 0.022 0.000 2.339 226 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 226 R C 1.859 178.162 176.300 0.005 0.000 1.018 226 R CA 0.619 56.728 56.100 0.016 0.000 1.036 226 R CB -0.061 30.250 30.300 0.018 0.000 0.899 226 R HN 0.362 nan 8.270 nan 0.000 0.473 227 R N -0.382 120.117 120.500 -0.001 0.000 2.494 227 R HA 0.156 4.496 4.340 -0.000 0.000 0.400 227 R C 0.854 177.131 176.300 -0.039 0.000 0.856 227 R CA -0.067 56.024 56.100 -0.015 0.000 1.112 227 R CB 0.333 30.634 30.300 0.002 0.000 1.697 227 R HN 0.142 nan 8.270 nan 0.000 0.544 228 I N 0.104 120.636 120.570 -0.064 0.000 2.406 228 I HA 0.074 4.244 4.170 -0.000 0.000 0.249 228 I C 1.671 177.655 176.117 -0.221 0.000 1.122 228 I CA 1.324 62.563 61.300 -0.103 0.000 1.431 228 I CB 0.220 38.183 38.000 -0.062 0.000 1.087 228 I HN 0.235 nan 8.210 nan 0.000 0.424 229 A N -0.065 122.562 122.820 -0.322 0.000 2.239 229 A HA -0.083 4.237 4.320 -0.000 0.000 0.209 229 A C 1.987 179.481 177.584 -0.151 0.000 1.171 229 A CA 0.663 52.482 52.037 -0.362 0.000 0.768 229 A CB -0.664 18.129 19.000 -0.345 0.000 0.790 229 A HN 0.531 nan 8.150 nan 0.000 0.478 230 E N 0.222 120.360 120.200 -0.103 0.000 2.153 230 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 230 E C 0.638 177.210 176.600 -0.045 0.000 0.988 230 E CA 0.752 57.118 56.400 -0.056 0.000 0.811 230 E CB 0.039 29.715 29.700 -0.040 0.000 0.746 230 E HN 0.647 nan 8.360 nan 0.000 0.466 231 R N 0.914 121.382 120.500 -0.053 0.000 2.502 231 R HA 0.337 4.676 4.340 -0.000 0.000 0.300 231 R C -3.113 173.169 176.300 -0.029 0.000 0.984 231 R CA -2.540 53.539 56.100 -0.034 0.000 0.882 231 R CB 0.815 31.098 30.300 -0.029 0.000 1.180 231 R HN -0.244 nan 8.270 nan 0.000 0.444 232 P HA 0.227 nan 4.420 nan 0.000 0.272 232 P C 0.527 177.842 177.300 0.026 0.000 1.230 232 P CA 0.982 64.093 63.100 0.018 0.000 0.788 232 P CB 0.645 32.361 31.700 0.026 0.000 0.949 233 G N 0.400 109.231 108.800 0.052 0.000 2.584 233 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.229 233 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.229 233 G C -1.097 173.837 174.900 0.057 0.000 1.320 233 G CA -0.184 44.950 45.100 0.057 0.000 0.891 233 G HN 0.724 nan 8.290 nan 0.000 0.573 234 L N 1.156 122.408 121.223 0.048 0.000 2.349 234 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 234 L C 0.645 177.507 176.870 -0.013 0.000 1.115 234 L CA 0.530 55.394 54.840 0.040 0.000 0.820 234 L CB 1.177 43.269 42.059 0.054 0.000 1.135 234 L HN 0.943 nan 8.230 nan 0.000 0.445 235 T N 4.082 118.620 114.554 -0.026 0.000 2.879 235 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 235 T C -0.834 173.802 174.700 -0.106 0.000 0.993 235 T CA -0.559 61.502 62.100 -0.066 0.000 0.975 235 T CB 1.459 70.301 68.868 -0.044 0.000 0.981 235 T HN 0.324 nan 8.240 nan 0.000 0.439 236 V N 2.351 122.161 119.914 -0.172 0.000 2.448 236 V HA 0.889 5.009 4.120 -0.000 0.000 0.295 236 V C 0.698 176.675 176.094 -0.194 0.000 1.025 236 V CA -0.104 62.057 62.300 -0.232 0.000 0.859 236 V CB 0.804 32.358 31.823 -0.449 0.000 0.988 236 V HN 1.430 nan 8.190 nan 0.000 0.431 237 G N 3.185 111.864 108.800 -0.202 0.000 2.733 237 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 237 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 237 G C -0.175 174.596 174.900 -0.215 0.000 1.373 237 G CA -0.075 44.897 45.100 -0.214 0.000 0.838 237 G HN 0.939 nan 8.290 nan 0.000 0.588 238 L N 0.748 121.826 121.223 -0.243 0.000 2.313 238 L HA 0.249 4.589 4.340 -0.000 0.000 0.214 238 L C 2.432 179.229 176.870 -0.122 0.000 1.119 238 L CA 2.363 57.095 54.840 -0.181 0.000 0.809 238 L CB -0.533 41.414 42.059 -0.186 0.000 0.933 238 L HN 0.757 nan 8.230 nan 0.000 0.449 239 E N 0.263 120.381 120.200 -0.137 0.000 2.086 239 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 239 E C -0.649 175.878 176.600 -0.122 0.000 1.012 239 E CA 2.219 58.532 56.400 -0.145 0.000 0.812 239 E CB -1.523 28.087 29.700 -0.150 0.000 0.743 239 E HN 0.412 nan 8.360 nan 0.000 0.453 240 P HA -0.117 nan 4.420 nan 0.000 0.222 240 P C 0.755 178.021 177.300 -0.056 0.000 1.147 240 P CA 1.020 64.076 63.100 -0.073 0.000 0.790 240 P CB 0.097 31.757 31.700 -0.067 0.000 0.780 241 L N -1.840 119.353 121.223 -0.050 0.000 2.446 241 L HA 0.048 4.388 4.340 -0.000 0.000 0.219 241 L C 1.610 178.463 176.870 -0.028 0.000 1.116 241 L CA 0.604 55.428 54.840 -0.027 0.000 0.844 241 L CB -0.395 41.662 42.059 -0.004 0.000 0.970 241 L HN -0.008 nan 8.230 nan 0.000 0.457 242 L N -0.686 120.506 121.223 -0.053 0.000 2.685 242 L HA 0.126 4.466 4.340 -0.000 0.000 0.233 242 L C -0.209 176.629 176.870 -0.054 0.000 1.173 242 L CA -0.240 54.568 54.840 -0.053 0.000 0.961 242 L CB -0.263 41.745 42.059 -0.086 0.000 1.217 242 L HN 0.119 nan 8.230 nan 0.000 0.478 243 D N 1.205 121.576 120.400 -0.048 0.000 2.708 243 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 243 D C -0.511 175.754 176.300 -0.060 0.000 1.146 243 D CA 1.064 55.041 54.000 -0.038 0.000 0.662 243 D CB -1.142 39.651 40.800 -0.012 0.000 1.059 243 D HN 0.244 nan 8.370 nan 0.000 0.428 244 L N -0.893 120.258 121.223 -0.120 0.000 2.305 244 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 244 L C 1.100 177.899 176.870 -0.119 0.000 1.013 244 L CA -0.195 54.524 54.840 -0.203 0.000 0.819 244 L CB 1.146 42.908 42.059 -0.495 0.000 1.227 244 L HN 0.526 nan 8.230 nan 0.000 0.417 245 H N 0.000 119.045 119.070 -0.042 0.000 2.539 245 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 245 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 245 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496