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 1yl6_1_A 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 R N 1.508 122.028 120.500 0.033 0.000 2.204 2 R HA 0.533 4.873 4.340 0.000 0.000 0.341 2 R C -0.956 175.363 176.300 0.032 0.000 1.035 2 R CA -0.341 55.775 56.100 0.027 0.000 0.887 2 R CB 1.435 31.746 30.300 0.019 0.000 1.114 2 R HN 0.427 nan 8.270 nan 0.000 0.473 3 V N 2.245 122.180 119.914 0.036 0.000 2.495 3 V HA 0.535 4.655 4.120 0.000 0.000 0.298 3 V C 0.559 176.678 176.094 0.043 0.000 1.031 3 V CA -0.782 61.545 62.300 0.044 0.000 0.871 3 V CB 1.956 33.809 31.823 0.049 0.000 0.988 3 V HN 0.885 nan 8.190 nan 0.000 0.432 4 G N 2.866 111.697 108.800 0.050 0.000 2.417 4 G HA2 0.653 4.613 3.960 0.000 0.000 0.334 4 G HA3 0.653 4.613 3.960 0.000 0.000 0.334 4 G C -1.284 173.651 174.900 0.059 0.000 1.150 4 G CA -0.524 44.607 45.100 0.051 0.000 0.923 4 G HN 0.566 nan 8.290 nan 0.000 0.485 5 V N 2.322 122.268 119.914 0.053 0.000 2.525 5 V HA 0.408 4.528 4.120 0.000 0.000 0.299 5 V C 0.067 176.195 176.094 0.057 0.000 1.034 5 V CA -0.582 61.755 62.300 0.061 0.000 0.863 5 V CB 1.281 33.133 31.823 0.049 0.000 0.999 5 V HN 0.613 nan 8.190 nan 0.000 0.423 6 L N 2.811 124.078 121.223 0.074 0.000 2.448 6 L HA 0.680 5.020 4.340 0.000 0.000 0.258 6 L C 1.407 178.319 176.870 0.070 0.000 1.104 6 L CA -0.223 54.654 54.840 0.061 0.000 0.800 6 L CB 0.777 42.873 42.059 0.063 0.000 1.241 6 L HN 0.885 nan 8.230 nan 0.000 0.472 7 G N 0.430 109.262 108.800 0.053 0.000 2.356 7 G HA2 -0.286 3.675 3.960 0.000 0.000 0.296 7 G HA3 -0.286 3.675 3.960 0.000 0.000 0.296 7 G C 0.853 175.776 174.900 0.037 0.000 1.022 7 G CA 0.492 45.624 45.100 0.053 0.000 0.961 7 G HN 0.915 nan 8.290 nan 0.000 0.510 8 A N -0.931 121.904 122.820 0.025 0.000 2.121 8 A HA 0.178 4.498 4.320 0.000 0.000 0.218 8 A C 2.129 179.716 177.584 0.006 0.000 1.154 8 A CA 1.998 54.043 52.037 0.014 0.000 0.679 8 A CB -0.133 18.875 19.000 0.012 0.000 0.795 8 A HN 0.512 nan 8.150 nan 0.000 0.458 9 K N -0.572 119.832 120.400 0.006 0.000 2.361 9 K HA 0.180 4.500 4.320 0.000 0.000 0.194 9 K C 1.138 177.740 176.600 0.002 0.000 1.032 9 K CA 0.344 56.632 56.287 0.002 0.000 1.048 9 K CB 0.300 32.800 32.500 -0.001 0.000 0.842 9 K HN 0.415 nan 8.250 nan 0.000 0.526 10 G N 0.537 109.341 108.800 0.007 0.000 2.636 10 G HA2 -0.051 3.909 3.960 0.000 0.000 0.246 10 G HA3 -0.051 3.909 3.960 0.000 0.000 0.246 10 G C 0.253 175.145 174.900 -0.014 0.000 1.216 10 G CA -0.322 44.780 45.100 0.004 0.000 0.854 10 G HN 0.073 nan 8.290 nan 0.000 0.572 11 K N -0.479 119.910 120.400 -0.017 0.000 2.044 11 K HA -0.137 4.183 4.320 0.000 0.000 0.210 11 K C 2.640 179.213 176.600 -0.045 0.000 1.049 11 K CA 1.499 57.775 56.287 -0.019 0.000 0.927 11 K CB -0.268 32.228 32.500 -0.007 0.000 0.713 11 K HN 0.277 nan 8.250 nan 0.000 0.443 12 V N 0.113 119.939 119.914 -0.147 0.000 2.307 12 V HA -0.158 3.962 4.120 0.000 0.000 0.245 12 V C 2.275 178.226 176.094 -0.237 0.000 1.045 12 V CA 2.106 64.203 62.300 -0.339 0.000 1.024 12 V CB -1.057 30.214 31.823 -0.921 0.000 0.651 12 V HN 0.528 nan 8.190 nan 0.000 0.449 13 G N 0.140 108.850 108.800 -0.150 0.000 2.545 13 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 13 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 13 G C 1.814 176.696 174.900 -0.030 0.000 1.218 13 G CA 1.465 46.532 45.100 -0.055 0.000 0.787 13 G HN 0.625 nan 8.290 nan 0.000 0.571 14 A N -0.004 122.805 122.820 -0.020 0.000 1.927 14 A HA -0.121 4.199 4.320 0.000 0.000 0.220 14 A C 2.533 180.112 177.584 -0.009 0.000 1.185 14 A CA 2.771 54.802 52.037 -0.010 0.000 0.639 14 A CB -1.144 17.852 19.000 -0.007 0.000 0.820 14 A HN 0.371 nan 8.150 nan 0.000 0.451 15 T N 0.112 114.664 114.554 -0.004 0.000 2.622 15 T HA -0.176 4.174 4.350 0.000 0.000 0.266 15 T C 1.881 176.575 174.700 -0.010 0.000 1.047 15 T CA 1.804 63.904 62.100 0.001 0.000 1.159 15 T CB -0.299 68.601 68.868 0.054 0.000 0.863 15 T HN 0.321 nan 8.240 nan 0.000 0.422 16 M N 1.102 120.701 119.600 -0.002 0.000 2.346 16 M HA -0.030 4.450 4.480 0.000 0.000 0.263 16 M C 2.313 178.615 176.300 0.002 0.000 1.064 16 M CA 0.731 56.032 55.300 0.001 0.000 1.083 16 M CB -1.580 31.023 32.600 0.005 0.000 1.399 16 M HN 0.131 nan 8.290 nan 0.000 0.435 17 V N 0.054 119.968 119.914 0.000 0.000 2.270 17 V HA -0.259 3.861 4.120 0.000 0.000 0.245 17 V C 2.425 178.518 176.094 -0.002 0.000 1.043 17 V CA 1.652 63.954 62.300 0.003 0.000 1.014 17 V CB -0.627 31.198 31.823 0.003 0.000 0.645 17 V HN 0.413 nan 8.190 nan 0.000 0.447 18 R N 0.425 120.920 120.500 -0.009 0.000 2.103 18 R HA -0.214 4.126 4.340 0.000 0.000 0.242 18 R C 2.394 178.685 176.300 -0.015 0.000 1.142 18 R CA 1.673 57.765 56.100 -0.014 0.000 0.960 18 R CB -0.706 29.581 30.300 -0.022 0.000 0.858 18 R HN 0.558 nan 8.270 nan 0.000 0.439 19 A N 0.568 123.377 122.820 -0.019 0.000 1.898 19 A HA -0.096 4.224 4.320 0.000 0.000 0.216 19 A C 2.379 179.960 177.584 -0.005 0.000 1.181 19 A CA 1.358 53.383 52.037 -0.021 0.000 0.620 19 A CB -0.432 18.551 19.000 -0.028 0.000 0.819 19 A HN 0.126 nan 8.150 nan 0.000 0.442 20 V N -0.124 119.792 119.914 0.004 0.000 2.358 20 V HA -0.202 3.918 4.120 0.000 0.000 0.246 20 V C 3.021 179.120 176.094 0.009 0.000 1.047 20 V CA 1.724 64.032 62.300 0.013 0.000 1.035 20 V CB -1.274 30.561 31.823 0.020 0.000 0.658 20 V HN 0.621 nan 8.190 nan 0.000 0.452 21 A N 0.504 123.327 122.820 0.005 0.000 1.841 21 A HA -0.208 4.112 4.320 0.000 0.000 0.216 21 A C 2.481 180.066 177.584 0.001 0.000 1.199 21 A CA 2.472 54.510 52.037 0.003 0.000 0.621 21 A CB -1.183 17.817 19.000 -0.000 0.000 0.835 21 A HN 0.597 nan 8.150 nan 0.000 0.445 22 A N -0.305 122.513 122.820 -0.003 0.000 1.986 22 A HA 0.241 4.561 4.320 0.000 0.000 0.220 22 A C 1.583 179.167 177.584 -0.001 0.000 1.171 22 A CA 1.501 53.535 52.037 -0.005 0.000 0.640 22 A CB -1.235 17.758 19.000 -0.011 0.000 0.811 22 A HN 1.381 nan 8.150 nan 0.000 0.451 23 A N -0.051 122.770 122.820 0.002 0.000 2.450 23 A HA 0.383 4.703 4.320 0.000 0.000 0.255 23 A C 0.525 178.115 177.584 0.009 0.000 1.096 23 A CA 0.030 52.071 52.037 0.007 0.000 0.778 23 A CB 0.161 19.168 19.000 0.011 0.000 1.031 23 A HN 0.305 nan 8.150 nan 0.000 0.494 24 D N 0.772 121.177 120.400 0.010 0.000 2.162 24 D HA -0.105 4.535 4.640 0.000 0.000 0.203 24 D C 1.303 177.611 176.300 0.013 0.000 0.967 24 D CA 1.623 55.629 54.000 0.010 0.000 0.840 24 D CB 0.054 40.859 40.800 0.008 0.000 0.972 24 D HN 0.793 nan 8.370 nan 0.000 0.482 25 D N -0.146 120.263 120.400 0.016 0.000 2.349 25 D HA -0.055 4.585 4.640 0.000 0.000 0.224 25 D C 0.344 176.657 176.300 0.022 0.000 1.029 25 D CA 0.150 54.161 54.000 0.018 0.000 0.879 25 D CB 0.420 41.232 40.800 0.021 0.000 0.906 25 D HN 0.202 nan 8.370 nan 0.000 0.528 26 L N 0.577 121.813 121.223 0.021 0.000 2.401 26 L HA 0.387 4.727 4.340 0.000 0.000 0.266 26 L C -0.360 176.522 176.870 0.020 0.000 0.991 26 L CA -0.732 54.123 54.840 0.024 0.000 0.818 26 L CB 2.400 44.475 42.059 0.028 0.000 1.321 26 L HN -0.130 nan 8.230 nan 0.000 0.413 27 T N -0.203 114.363 114.554 0.021 0.000 2.887 27 T HA 0.624 4.974 4.350 0.000 0.000 0.288 27 T C -0.730 173.983 174.700 0.021 0.000 1.021 27 T CA -0.753 61.358 62.100 0.018 0.000 1.000 27 T CB 2.184 71.061 68.868 0.016 0.000 1.034 27 T HN 0.371 nan 8.240 nan 0.000 0.467 28 L N 2.559 123.793 121.223 0.018 0.000 2.290 28 L HA 0.564 4.904 4.340 0.000 0.000 0.284 28 L C 0.965 177.846 176.870 0.019 0.000 1.078 28 L CA 0.414 55.266 54.840 0.020 0.000 0.815 28 L CB 1.250 43.320 42.059 0.017 0.000 1.162 28 L HN 0.921 nan 8.230 nan 0.000 0.435 29 S N 3.032 118.745 115.700 0.023 0.000 2.526 29 S HA 0.750 5.220 4.470 0.000 0.000 0.220 29 S C 0.366 174.979 174.600 0.022 0.000 1.017 29 S CA 0.150 58.363 58.200 0.021 0.000 0.930 29 S CB 0.210 63.424 63.200 0.023 0.000 0.856 29 S HN 1.175 nan 8.310 nan 0.000 0.497 30 A N 1.522 124.356 122.820 0.023 0.000 2.573 30 A HA 0.579 4.899 4.320 0.000 0.000 0.299 30 A C -1.631 175.966 177.584 0.021 0.000 1.060 30 A CA -0.810 51.239 52.037 0.021 0.000 0.736 30 A CB 0.777 19.793 19.000 0.027 0.000 1.280 30 A HN 0.449 nan 8.150 nan 0.000 0.401 31 E N 2.645 122.853 120.200 0.014 0.000 2.279 31 E HA 0.665 5.015 4.350 0.000 0.000 0.252 31 E C -1.234 175.370 176.600 0.007 0.000 0.894 31 E CA -0.687 55.722 56.400 0.014 0.000 0.785 31 E CB 1.313 31.020 29.700 0.012 0.000 1.237 31 E HN 0.542 nan 8.360 nan 0.000 0.418 32 L N 1.818 123.045 121.223 0.006 0.000 2.322 32 L HA 0.669 5.009 4.340 0.000 0.000 0.269 32 L C -0.323 176.547 176.870 -0.001 0.000 1.012 32 L CA -1.150 53.687 54.840 -0.005 0.000 0.815 32 L CB 1.472 43.520 42.059 -0.019 0.000 1.295 32 L HN 0.590 nan 8.230 nan 0.000 0.438 33 D N 0.036 120.431 120.400 -0.008 0.000 2.467 33 D HA 0.548 5.189 4.640 0.000 0.000 0.245 33 D C -0.391 175.900 176.300 -0.015 0.000 1.038 33 D CA -0.451 53.547 54.000 -0.004 0.000 1.038 33 D CB 1.793 42.592 40.800 -0.003 0.000 1.278 33 D HN 0.715 nan 8.370 nan 0.000 0.564 34 A N 0.155 122.969 122.820 -0.011 0.000 2.547 34 A HA 0.392 4.712 4.320 0.000 0.000 0.269 34 A C 1.256 178.820 177.584 -0.034 0.000 1.041 34 A CA 1.283 53.307 52.037 -0.022 0.000 0.855 34 A CB -1.457 17.530 19.000 -0.022 0.000 0.934 34 A HN 1.131 nan 8.150 nan 0.000 0.521 35 G N 2.124 110.897 108.800 -0.045 0.000 2.231 35 G HA2 -0.163 3.798 3.960 0.000 0.000 0.206 35 G HA3 -0.163 3.798 3.960 0.000 0.000 0.206 35 G C -0.095 174.772 174.900 -0.055 0.000 0.996 35 G CA 0.094 45.164 45.100 -0.049 0.000 0.645 35 G HN 0.752 nan 8.290 nan 0.000 0.498 36 D N 3.092 123.460 120.400 -0.054 0.000 2.351 36 D HA 0.402 5.042 4.640 0.000 0.000 0.251 36 D C -1.818 174.428 176.300 -0.090 0.000 1.137 36 D CA -0.504 53.462 54.000 -0.057 0.000 0.879 36 D CB 1.554 42.328 40.800 -0.043 0.000 1.181 36 D HN 0.229 nan 8.370 nan 0.000 0.448 37 P HA 0.069 nan 4.420 nan 0.000 0.271 37 P C 1.114 178.283 177.300 -0.218 0.000 1.216 37 P CA -0.299 62.712 63.100 -0.149 0.000 0.771 37 P CB 1.185 32.818 31.700 -0.110 0.000 0.864 38 L N 2.193 123.171 121.223 -0.408 0.000 2.129 38 L HA -0.263 4.077 4.340 0.000 0.000 0.212 38 L C 2.707 179.288 176.870 -0.482 0.000 1.087 38 L CA 2.160 56.588 54.840 -0.687 0.000 0.757 38 L CB -1.094 40.018 42.059 -1.579 0.000 0.896 38 L HN 0.458 nan 8.230 nan 0.000 0.434 39 S N 0.444 115.970 115.700 -0.291 0.000 2.400 39 S HA -0.285 4.185 4.470 0.000 0.000 0.234 39 S C 1.894 176.547 174.600 0.088 0.000 1.049 39 S CA 1.556 59.796 58.200 0.066 0.000 1.039 39 S CB -1.062 62.161 63.200 0.040 0.000 0.856 39 S HN 0.432 nan 8.310 nan 0.000 0.465 40 L N 0.694 121.922 121.223 0.008 0.000 2.189 40 L HA -0.136 4.204 4.340 0.000 0.000 0.214 40 L C 2.531 179.434 176.870 0.053 0.000 1.097 40 L CA 1.161 56.013 54.840 0.021 0.000 0.764 40 L CB -0.748 41.307 42.059 -0.007 0.000 0.900 40 L HN 0.351 nan 8.230 nan 0.000 0.436 41 L N -0.779 120.503 121.223 0.097 0.000 2.017 41 L HA -0.198 4.142 4.340 0.000 0.000 0.208 41 L C 2.846 179.781 176.870 0.107 0.000 1.073 41 L CA 1.995 56.911 54.840 0.126 0.000 0.745 41 L CB -1.071 41.122 42.059 0.223 0.000 0.894 41 L HN 0.436 nan 8.230 nan 0.000 0.432 42 T N -4.154 110.484 114.554 0.140 0.000 2.904 42 T HA -0.134 4.216 4.350 0.000 0.000 0.267 42 T C 1.481 176.208 174.700 0.046 0.000 1.059 42 T CA 1.095 63.235 62.100 0.068 0.000 1.137 42 T CB -0.393 68.510 68.868 0.059 0.000 0.879 42 T HN 0.154 nan 8.240 nan 0.000 0.467 43 D N 2.033 122.467 120.400 0.057 0.000 2.228 43 D HA 0.002 4.642 4.640 0.000 0.000 0.203 43 D C 1.992 178.307 176.300 0.024 0.000 0.988 43 D CA 1.453 55.474 54.000 0.034 0.000 0.864 43 D CB -0.675 40.143 40.800 0.031 0.000 0.928 43 D HN 0.642 nan 8.370 nan 0.000 0.469 44 G N -0.727 108.090 108.800 0.028 0.000 3.393 44 G HA2 0.030 3.990 3.960 0.000 0.000 0.255 44 G HA3 0.030 3.990 3.960 0.000 0.000 0.255 44 G C -0.117 174.792 174.900 0.016 0.000 1.097 44 G CA -0.360 44.753 45.100 0.020 0.000 0.780 44 G HN 0.217 nan 8.290 nan 0.000 0.540 45 N N 0.334 119.042 118.700 0.013 0.000 2.696 45 N HA -0.155 4.585 4.740 0.000 0.000 0.256 45 N C -0.435 175.076 175.510 0.001 0.000 1.031 45 N CA 0.466 53.517 53.050 0.001 0.000 0.730 45 N CB -1.188 37.298 38.487 -0.001 0.000 0.894 45 N HN 0.172 nan 8.380 nan 0.000 0.544 46 T N 0.143 114.702 114.554 0.008 0.000 2.814 46 T HA 0.087 4.437 4.350 0.000 0.000 0.297 46 T C 1.346 176.034 174.700 -0.019 0.000 0.956 46 T CA -0.128 61.979 62.100 0.011 0.000 1.123 46 T CB 1.281 70.169 68.868 0.034 0.000 0.902 46 T HN 0.216 nan 8.240 nan 0.000 0.528 47 E N 1.778 121.965 120.200 -0.020 0.000 2.057 47 E HA 0.067 4.417 4.350 0.000 0.000 0.190 47 E C 0.337 176.902 176.600 -0.058 0.000 0.969 47 E CA 0.472 56.833 56.400 -0.065 0.000 0.812 47 E CB 0.334 30.023 29.700 -0.019 0.000 0.777 47 E HN 0.396 nan 8.360 nan 0.000 0.455 48 V N 1.111 121.046 119.914 0.034 0.000 2.769 48 V HA 0.410 4.530 4.120 0.000 0.000 0.312 48 V C -0.315 175.827 176.094 0.079 0.000 1.061 48 V CA -1.001 61.352 62.300 0.087 0.000 0.931 48 V CB 2.196 34.098 31.823 0.132 0.000 1.010 48 V HN -0.126 nan 8.190 nan 0.000 0.433 49 V N 3.949 123.920 119.914 0.094 0.000 2.604 49 V HA 0.524 4.644 4.120 0.000 0.000 0.305 49 V C -0.390 175.763 176.094 0.097 0.000 1.043 49 V CA -0.459 61.896 62.300 0.092 0.000 0.888 49 V CB 2.019 33.901 31.823 0.098 0.000 0.995 49 V HN 0.718 nan 8.190 nan 0.000 0.429 50 I N 4.298 124.928 120.570 0.100 0.000 2.331 50 I HA 0.390 4.560 4.170 0.000 0.000 0.292 50 I C -0.393 175.807 176.117 0.139 0.000 0.998 50 I CA -0.009 61.364 61.300 0.121 0.000 1.267 50 I CB 1.215 39.302 38.000 0.145 0.000 1.386 50 I HN 0.536 nan 8.210 nan 0.000 0.476 51 D N 6.167 126.621 120.400 0.090 0.000 2.492 51 D HA 0.291 4.931 4.640 0.000 0.000 0.248 51 D C -0.576 175.696 176.300 -0.047 0.000 1.101 51 D CA -0.278 53.769 54.000 0.078 0.000 0.840 51 D CB 1.366 42.199 40.800 0.056 0.000 1.209 51 D HN 0.340 nan 8.370 nan 0.000 0.524 52 F N 0.837 120.785 119.950 -0.003 0.000 2.838 52 F HA 0.055 4.582 4.527 0.000 0.000 0.329 52 F C 1.019 176.815 175.800 -0.006 0.000 1.116 52 F CA -0.329 57.658 58.000 -0.021 0.000 1.155 52 F CB 0.531 39.482 39.000 -0.082 0.000 1.106 52 F HN 0.190 nan 8.300 nan 0.000 0.538 53 T N -1.885 112.760 114.554 0.153 0.000 2.939 53 T HA -0.134 4.216 4.350 0.000 0.000 0.312 53 T C 0.232 174.990 174.700 0.096 0.000 1.064 53 T CA -0.191 61.977 62.100 0.112 0.000 1.136 53 T CB 0.167 69.085 68.868 0.083 0.000 1.035 53 T HN 0.343 nan 8.240 nan 0.000 0.538 54 H N 3.945 123.018 119.070 0.006 0.000 3.192 54 H HA -0.018 4.538 4.556 0.000 0.000 0.304 54 H C -1.543 173.744 175.328 -0.068 0.000 0.961 54 H CA -0.175 55.857 56.048 -0.026 0.000 1.342 54 H CB 0.238 29.986 29.762 -0.023 0.000 1.242 54 H HN 0.409 nan 8.280 nan 0.000 0.583 55 P HA -0.235 nan 4.420 nan 0.000 0.216 55 P C 1.083 178.326 177.300 -0.094 0.000 1.154 55 P CA 1.853 64.780 63.100 -0.288 0.000 0.865 55 P CB 0.213 31.676 31.700 -0.395 0.000 0.789 56 D N -0.932 119.551 120.400 0.139 0.000 2.149 56 D HA -0.140 4.500 4.640 0.000 0.000 0.194 56 D C 1.717 178.052 176.300 0.058 0.000 1.001 56 D CA 1.785 55.855 54.000 0.118 0.000 0.849 56 D CB -0.617 40.281 40.800 0.163 0.000 0.939 56 D HN 0.201 nan 8.370 nan 0.000 0.449 57 V N -2.212 117.743 119.914 0.069 0.000 3.660 57 V HA 0.087 4.207 4.120 0.000 0.000 0.276 57 V C 2.117 178.239 176.094 0.047 0.000 1.317 57 V CA 0.053 62.378 62.300 0.042 0.000 1.097 57 V CB 0.056 31.896 31.823 0.029 0.000 0.863 57 V HN -0.053 nan 8.190 nan 0.000 0.438 58 V N 0.285 120.219 119.914 0.033 0.000 2.343 58 V HA -0.195 3.925 4.120 0.000 0.000 0.247 58 V C 2.767 178.951 176.094 0.150 0.000 1.051 58 V CA 2.369 64.708 62.300 0.064 0.000 1.036 58 V CB -0.762 31.051 31.823 -0.017 0.000 0.654 58 V HN 0.422 nan 8.190 nan 0.000 0.451 59 M N 0.836 120.527 119.600 0.151 0.000 2.117 59 M HA -0.041 4.439 4.480 0.000 0.000 0.262 59 M C 2.430 178.885 176.300 0.258 0.000 1.065 59 M CA 2.057 57.545 55.300 0.313 0.000 1.114 59 M CB -1.982 30.784 32.600 0.277 0.000 1.361 59 M HN 0.436 nan 8.290 nan 0.000 0.408 60 G N 0.596 109.471 108.800 0.126 0.000 2.469 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 60 G C 1.469 176.386 174.900 0.029 0.000 1.136 60 G CA 1.285 46.411 45.100 0.044 0.000 0.759 60 G HN 0.579 nan 8.290 nan 0.000 0.562 61 N N -0.034 118.707 118.700 0.068 0.000 2.109 61 N HA 0.049 4.789 4.740 0.000 0.000 0.188 61 N C 2.220 177.808 175.510 0.131 0.000 1.034 61 N CA 0.473 53.576 53.050 0.088 0.000 0.846 61 N CB -0.178 38.360 38.487 0.086 0.000 1.010 61 N HN 0.182 nan 8.380 nan 0.000 0.425 62 L N 1.631 122.957 121.223 0.171 0.000 2.021 62 L HA -0.257 4.083 4.340 0.000 0.000 0.215 62 L C 2.566 179.458 176.870 0.038 0.000 1.074 62 L CA 1.419 56.393 54.840 0.224 0.000 0.760 62 L CB -0.437 41.897 42.059 0.458 0.000 0.889 62 L HN 0.323 nan 8.230 nan 0.000 0.433 63 E N -0.348 119.648 120.200 -0.340 0.000 2.033 63 E HA -0.309 4.041 4.350 0.000 0.000 0.199 63 E C 2.096 178.508 176.600 -0.314 0.000 1.011 63 E CA 1.999 57.898 56.400 -0.835 0.000 0.815 63 E CB -0.214 28.871 29.700 -1.026 0.000 0.755 63 E HN 0.373 nan 8.360 nan 0.000 0.451 64 F N 1.326 121.128 119.950 -0.245 0.000 2.091 64 F HA -0.239 4.288 4.527 0.000 0.000 0.299 64 F C 2.015 177.754 175.800 -0.100 0.000 1.103 64 F CA 1.595 59.506 58.000 -0.149 0.000 1.228 64 F CB -0.255 38.688 39.000 -0.094 0.000 0.984 64 F HN -0.011 nan 8.300 nan 0.000 0.477 65 L N -0.193 121.049 121.223 0.032 0.000 2.017 65 L HA -0.226 4.114 4.340 0.000 0.000 0.208 65 L C 2.494 179.304 176.870 -0.101 0.000 1.073 65 L CA 1.535 56.355 54.840 -0.032 0.000 0.745 65 L CB -0.875 41.243 42.059 0.098 0.000 0.894 65 L HN 0.186 nan 8.230 nan 0.000 0.432 66 I N 0.114 120.654 120.570 -0.049 0.000 2.202 66 I HA -0.286 3.884 4.170 0.000 0.000 0.242 66 I C 2.254 178.311 176.117 -0.101 0.000 1.091 66 I CA 1.508 62.797 61.300 -0.017 0.000 1.368 66 I CB -0.404 37.655 38.000 0.097 0.000 1.058 66 I HN 0.280 nan 8.210 nan 0.000 0.410 67 D N 1.406 121.691 120.400 -0.192 0.000 2.157 67 D HA -0.271 4.369 4.640 0.000 0.000 0.191 67 D C 1.524 177.678 176.300 -0.244 0.000 1.004 67 D CA 1.853 55.719 54.000 -0.224 0.000 0.854 67 D CB -0.102 40.527 40.800 -0.284 0.000 0.936 67 D HN 0.244 nan 8.370 nan 0.000 0.446 68 N N -1.224 117.262 118.700 -0.356 0.000 2.322 68 N HA 0.237 4.977 4.740 0.000 0.000 0.194 68 N C 0.508 175.887 175.510 -0.218 0.000 1.126 68 N CA 0.656 53.499 53.050 -0.344 0.000 0.845 68 N CB 0.984 39.128 38.487 -0.571 0.000 0.976 68 N HN 0.279 nan 8.380 nan 0.000 0.475 69 G N 0.700 109.405 108.800 -0.158 0.000 2.221 69 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 69 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 69 G C -0.167 174.620 174.900 -0.188 0.000 1.041 69 G CA -0.172 44.855 45.100 -0.122 0.000 0.807 69 G HN 0.319 nan 8.290 nan 0.000 0.502 70 I N 1.226 121.703 120.570 -0.155 0.000 2.328 70 I HA 0.290 4.460 4.170 0.000 0.000 0.287 70 I C 0.880 176.971 176.117 -0.043 0.000 1.012 70 I CA -0.997 60.211 61.300 -0.153 0.000 1.195 70 I CB 0.642 38.594 38.000 -0.078 0.000 1.350 70 I HN 0.226 nan 8.210 nan 0.000 0.464 71 H N 4.921 124.006 119.070 0.026 0.000 2.871 71 H HA 0.405 4.961 4.556 0.000 0.000 0.355 71 H C 0.113 175.472 175.328 0.051 0.000 1.092 71 H CA -0.573 55.498 56.048 0.038 0.000 1.420 71 H CB 0.640 30.424 29.762 0.037 0.000 1.400 71 H HN 0.675 nan 8.280 nan 0.000 0.604 72 A N 3.153 126.086 122.820 0.189 0.000 2.357 72 A HA 0.400 4.720 4.320 0.000 0.000 0.295 72 A C -0.792 176.857 177.584 0.109 0.000 1.121 72 A CA -0.679 51.437 52.037 0.130 0.000 0.742 72 A CB 0.863 19.934 19.000 0.118 0.000 1.181 72 A HN 0.492 nan 8.150 nan 0.000 0.454 73 V N 3.641 123.619 119.914 0.106 0.000 2.368 73 V HA 0.331 4.451 4.120 0.000 0.000 0.266 73 V C -0.177 175.939 176.094 0.036 0.000 1.045 73 V CA -0.152 62.216 62.300 0.113 0.000 0.899 73 V CB 1.042 32.940 31.823 0.124 0.000 1.006 73 V HN 0.609 nan 8.190 nan 0.000 0.470 74 V N 4.427 124.361 119.914 0.035 0.000 2.448 74 V HA 0.582 4.702 4.120 0.000 0.000 0.295 74 V C 1.005 176.999 176.094 -0.166 0.000 1.025 74 V CA 0.119 62.366 62.300 -0.089 0.000 0.859 74 V CB 1.492 33.316 31.823 0.002 0.000 0.988 74 V HN 0.854 nan 8.190 nan 0.000 0.431 75 G N 2.339 110.690 108.800 -0.748 0.000 2.944 75 G HA2 0.068 4.028 3.960 0.000 0.000 0.220 75 G HA3 0.068 4.028 3.960 0.000 0.000 0.220 75 G C 0.579 175.215 174.900 -0.440 0.000 1.100 75 G CA 0.101 44.667 45.100 -0.889 0.000 0.780 75 G HN 0.619 nan 8.290 nan 0.000 0.539 76 T N 1.828 116.206 114.554 -0.292 0.000 2.946 76 T HA 0.338 4.688 4.350 0.000 0.000 0.312 76 T C 1.182 175.926 174.700 0.074 0.000 1.066 76 T CA 0.739 62.801 62.100 -0.064 0.000 1.138 76 T CB 1.318 70.141 68.868 -0.076 0.000 1.014 76 T HN 0.389 nan 8.240 nan 0.000 0.544 77 T N -1.056 113.480 114.554 -0.030 0.000 2.960 77 T HA 0.578 4.928 4.350 0.000 0.000 0.279 77 T C 1.470 175.997 174.700 -0.288 0.000 1.171 77 T CA 0.034 62.135 62.100 0.002 0.000 0.952 77 T CB 0.103 68.988 68.868 0.029 0.000 2.127 77 T HN 1.331 nan 8.240 nan 0.000 0.573 78 G N 0.083 108.772 108.800 -0.185 0.000 2.160 78 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 78 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 78 G C -0.081 174.605 174.900 -0.355 0.000 1.008 78 G CA 0.109 45.054 45.100 -0.259 0.000 0.724 78 G HN 0.649 nan 8.290 nan 0.000 0.514 79 F N 1.462 121.330 119.950 -0.136 0.000 2.396 79 F HA 0.571 5.098 4.527 0.000 0.000 0.343 79 F C 1.273 177.016 175.800 -0.095 0.000 1.104 79 F CA 0.509 58.339 58.000 -0.285 0.000 1.161 79 F CB 1.547 40.174 39.000 -0.621 0.000 1.146 79 F HN 0.205 nan 8.300 nan 0.000 0.522 80 T N -0.466 114.153 114.554 0.108 0.000 2.930 80 T HA 0.617 4.968 4.350 0.000 0.000 0.290 80 T C 0.814 175.733 174.700 0.365 0.000 1.052 80 T CA -0.426 61.789 62.100 0.192 0.000 1.017 80 T CB 1.675 70.586 68.868 0.071 0.000 1.137 80 T HN 0.611 nan 8.240 nan 0.000 0.511 81 A N 1.272 124.271 122.820 0.298 0.000 1.903 81 A HA -0.173 4.147 4.320 0.000 0.000 0.219 81 A C 2.232 179.933 177.584 0.195 0.000 1.191 81 A CA 1.982 54.174 52.037 0.258 0.000 0.638 81 A CB -0.964 18.098 19.000 0.104 0.000 0.823 81 A HN 0.973 nan 8.150 nan 0.000 0.451 82 E N -0.011 120.250 120.200 0.102 0.000 2.204 82 E HA -0.181 4.169 4.350 0.000 0.000 0.194 82 E C 2.015 178.615 176.600 -0.001 0.000 0.989 82 E CA 0.977 57.400 56.400 0.037 0.000 0.824 82 E CB -0.463 29.245 29.700 0.014 0.000 0.756 82 E HN 0.671 nan 8.360 nan 0.000 0.477 83 R N -0.147 120.356 120.500 0.005 0.000 2.075 83 R HA -0.002 4.338 4.340 0.000 0.000 0.232 83 R C 2.385 178.603 176.300 -0.135 0.000 1.126 83 R CA 1.407 57.469 56.100 -0.064 0.000 0.963 83 R CB -0.392 29.899 30.300 -0.015 0.000 0.858 83 R HN 0.168 nan 8.270 nan 0.000 0.435 84 F N 1.072 121.005 119.950 -0.028 0.000 2.095 84 F HA -0.269 4.258 4.527 0.000 0.000 0.298 84 F C 2.833 178.540 175.800 -0.154 0.000 1.104 84 F CA 1.542 59.470 58.000 -0.120 0.000 1.232 84 F CB -0.354 38.585 39.000 -0.103 0.000 0.987 84 F HN 0.096 nan 8.300 nan 0.000 0.475 85 Q N 0.152 119.991 119.800 0.065 0.000 2.112 85 Q HA -0.318 4.023 4.340 0.000 0.000 0.206 85 Q C 2.219 178.124 176.000 -0.160 0.000 0.987 85 Q CA 1.974 57.757 55.803 -0.033 0.000 0.858 85 Q CB -0.167 28.560 28.738 -0.019 0.000 0.905 85 Q HN 0.329 nan 8.270 nan 0.000 0.420 86 Q N -0.344 119.299 119.800 -0.261 0.000 2.020 86 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 86 Q C 1.910 177.375 176.000 -0.892 0.000 0.982 86 Q CA 2.163 57.641 55.803 -0.542 0.000 0.838 86 Q CB -0.491 27.928 28.738 -0.532 0.000 0.899 86 Q HN 0.319 nan 8.270 nan 0.000 0.423 87 V N 0.920 120.415 119.914 -0.698 0.000 2.233 87 V HA -0.278 3.842 4.120 0.000 0.000 0.247 87 V C 2.331 178.288 176.094 -0.229 0.000 1.050 87 V CA 2.184 64.194 62.300 -0.484 0.000 1.010 87 V CB -0.931 30.759 31.823 -0.222 0.000 0.637 87 V HN 0.424 nan 8.190 nan 0.000 0.444 88 E N 0.449 120.562 120.200 -0.145 0.000 2.164 88 E HA -0.250 4.100 4.350 0.000 0.000 0.206 88 E C 2.370 178.931 176.600 -0.065 0.000 1.032 88 E CA 2.130 58.489 56.400 -0.067 0.000 0.832 88 E CB -0.585 29.086 29.700 -0.049 0.000 0.742 88 E HN 0.553 nan 8.360 nan 0.000 0.460 89 S N -0.954 114.654 115.700 -0.153 0.000 2.338 89 S HA -0.134 4.336 4.470 0.000 0.000 0.218 89 S C 1.475 176.111 174.600 0.060 0.000 1.032 89 S CA 1.158 59.306 58.200 -0.087 0.000 0.999 89 S CB -0.481 62.628 63.200 -0.151 0.000 0.905 89 S HN 0.444 nan 8.310 nan 0.000 0.439 90 W N 1.713 123.026 121.300 0.022 0.000 2.341 90 W HA -0.020 4.640 4.660 0.000 0.000 0.283 90 W C 1.819 178.346 176.519 0.014 0.000 1.215 90 W CA 0.367 57.723 57.345 0.018 0.000 1.211 90 W CB -1.357 28.116 29.460 0.022 0.000 1.131 90 W HN 0.324 nan 8.180 nan 0.000 0.552 91 L N -0.753 120.608 121.223 0.229 0.000 2.240 91 L HA -0.143 4.197 4.340 0.000 0.000 0.211 91 L C 2.276 179.203 176.870 0.095 0.000 1.106 91 L CA 0.387 55.312 54.840 0.142 0.000 0.793 91 L CB -1.005 41.113 42.059 0.099 0.000 0.927 91 L HN -0.285 nan 8.230 nan 0.000 0.446 92 V N 0.319 120.283 119.914 0.084 0.000 2.392 92 V HA -0.326 3.794 4.120 0.000 0.000 0.249 92 V C 2.730 178.860 176.094 0.059 0.000 1.059 92 V CA 1.906 64.241 62.300 0.059 0.000 1.051 92 V CB -1.016 30.835 31.823 0.046 0.000 0.658 92 V HN 0.510 nan 8.190 nan 0.000 0.455 93 A N -0.828 122.039 122.820 0.077 0.000 2.014 93 A HA -0.060 4.260 4.320 0.000 0.000 0.218 93 A C 1.364 178.974 177.584 0.043 0.000 1.163 93 A CA 0.959 53.031 52.037 0.057 0.000 0.652 93 A CB -0.087 18.950 19.000 0.062 0.000 0.808 93 A HN 0.525 nan 8.150 nan 0.000 0.449 94 K N 0.335 120.767 120.400 0.053 0.000 2.530 94 K HA 0.242 4.563 4.320 0.000 0.000 0.230 94 K C -2.461 174.169 176.600 0.051 0.000 1.002 94 K CA -1.636 54.676 56.287 0.041 0.000 1.014 94 K CB 1.673 34.190 32.500 0.028 0.000 1.286 94 K HN 0.151 nan 8.250 nan 0.000 0.480 95 P HA -0.079 nan 4.420 nan 0.000 0.242 95 P C -0.174 177.153 177.300 0.045 0.000 1.197 95 P CA 0.848 63.972 63.100 0.039 0.000 0.765 95 P CB 0.102 31.819 31.700 0.028 0.000 0.936 96 N N -1.379 117.356 118.700 0.059 0.000 2.220 96 N HA 0.039 4.779 4.740 0.000 0.000 0.195 96 N C -0.091 175.516 175.510 0.160 0.000 1.123 96 N CA 0.043 53.144 53.050 0.084 0.000 0.874 96 N CB 0.064 38.593 38.487 0.069 0.000 0.995 96 N HN -0.071 nan 8.380 nan 0.000 0.498 97 T N 0.722 115.363 114.554 0.146 0.000 2.806 97 T HA 0.351 4.701 4.350 0.000 0.000 0.290 97 T C -0.063 174.740 174.700 0.171 0.000 0.966 97 T CA -0.436 61.810 62.100 0.242 0.000 1.060 97 T CB 1.408 70.364 68.868 0.146 0.000 0.927 97 T HN -0.076 nan 8.240 nan 0.000 0.485 98 S N 2.109 117.902 115.700 0.154 0.000 2.525 98 S HA 0.677 5.147 4.470 0.000 0.000 0.290 98 S C -0.392 174.238 174.600 0.049 0.000 1.152 98 S CA -0.788 57.388 58.200 -0.039 0.000 1.072 98 S CB 1.397 64.427 63.200 -0.284 0.000 1.027 98 S HN 0.495 nan 8.310 nan 0.000 0.500 99 V N 3.154 123.090 119.914 0.037 0.000 2.709 99 V HA 0.550 4.670 4.120 0.000 0.000 0.308 99 V C -1.044 175.062 176.094 0.020 0.000 1.062 99 V CA -0.746 61.585 62.300 0.053 0.000 0.901 99 V CB 1.870 33.732 31.823 0.065 0.000 1.003 99 V HN 0.753 nan 8.190 nan 0.000 0.425 100 L N 6.351 127.593 121.223 0.033 0.000 2.356 100 L HA 0.744 5.084 4.340 0.000 0.000 0.277 100 L C -1.035 175.847 176.870 0.019 0.000 0.996 100 L CA 0.169 55.024 54.840 0.025 0.000 0.822 100 L CB 1.355 43.453 42.059 0.065 0.000 1.256 100 L HN 0.579 nan 8.230 nan 0.000 0.413 101 I N 5.075 125.625 120.570 -0.034 0.000 2.436 101 I HA 0.816 4.986 4.170 0.000 0.000 0.289 101 I C -0.433 175.649 176.117 -0.058 0.000 1.010 101 I CA -0.618 60.636 61.300 -0.077 0.000 1.098 101 I CB 1.946 39.757 38.000 -0.316 0.000 1.266 101 I HN 0.763 nan 8.210 nan 0.000 0.434 102 A N 7.471 130.253 122.820 -0.062 0.000 2.422 102 A HA 0.739 5.059 4.320 0.000 0.000 0.302 102 A C -2.241 175.286 177.584 -0.095 0.000 1.041 102 A CA -1.249 50.657 52.037 -0.218 0.000 0.708 102 A CB 1.462 20.046 19.000 -0.693 0.000 1.257 102 A HN 0.546 nan 8.150 nan 0.000 0.414 103 P HA -0.021 nan 4.420 nan 0.000 0.226 103 P C -0.138 177.182 177.300 0.035 0.000 1.153 103 P CA 0.944 64.063 63.100 0.031 0.000 0.777 103 P CB 0.198 31.913 31.700 0.025 0.000 0.794 104 N N -1.136 117.504 118.700 -0.101 0.000 2.600 104 N HA 0.149 4.889 4.740 0.000 0.000 0.272 104 N C -0.881 174.516 175.510 -0.189 0.000 1.095 104 N CA -0.467 52.573 53.050 -0.018 0.000 0.993 104 N CB 0.301 38.786 38.487 -0.002 0.000 1.603 104 N HN -0.313 nan 8.380 nan 0.000 0.526 105 F N 0.736 120.777 119.950 0.151 0.000 2.704 105 F HA 0.451 4.978 4.527 0.000 0.000 0.304 105 F C 1.446 177.341 175.800 0.159 0.000 1.094 105 F CA -0.159 57.947 58.000 0.175 0.000 1.275 105 F CB 0.475 39.647 39.000 0.286 0.000 1.073 105 F HN 0.519 nan 8.300 nan 0.000 0.586 106 A N 1.596 124.582 122.820 0.277 0.000 2.476 106 A HA 0.194 4.514 4.320 0.000 0.000 0.275 106 A C 1.588 179.186 177.584 0.023 0.000 1.133 106 A CA -0.134 52.010 52.037 0.178 0.000 0.797 106 A CB -0.461 18.663 19.000 0.208 0.000 1.081 106 A HN 0.386 nan 8.150 nan 0.000 0.510 107 I N 3.218 123.807 120.570 0.033 0.000 2.151 107 I HA -0.279 3.891 4.170 0.000 0.000 0.243 107 I C 2.608 178.649 176.117 -0.128 0.000 1.080 107 I CA 1.897 63.178 61.300 -0.032 0.000 1.339 107 I CB -1.027 36.980 38.000 0.012 0.000 1.039 107 I HN 0.729 nan 8.210 nan 0.000 0.409 108 G N 0.911 109.633 108.800 -0.130 0.000 2.476 108 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 108 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 108 G C 1.888 176.348 174.900 -0.733 0.000 1.164 108 G CA 1.170 46.087 45.100 -0.305 0.000 0.768 108 G HN 0.525 nan 8.290 nan 0.000 0.560 109 A N -0.046 122.255 122.820 -0.864 0.000 1.877 109 A HA 0.084 4.404 4.320 0.000 0.000 0.216 109 A C 2.618 180.023 177.584 -0.299 0.000 1.186 109 A CA 1.959 53.632 52.037 -0.607 0.000 0.620 109 A CB -0.629 18.239 19.000 -0.220 0.000 0.822 109 A HN 0.313 nan 8.150 nan 0.000 0.443 110 V N -0.006 119.762 119.914 -0.242 0.000 2.427 110 V HA -0.233 3.887 4.120 0.000 0.000 0.248 110 V C 2.528 178.462 176.094 -0.266 0.000 1.051 110 V CA 1.833 64.010 62.300 -0.204 0.000 1.048 110 V CB -0.828 30.883 31.823 -0.187 0.000 0.666 110 V HN 0.531 nan 8.190 nan 0.000 0.456 111 L N 0.777 121.783 121.223 -0.360 0.000 2.027 111 L HA -0.143 4.197 4.340 0.000 0.000 0.206 111 L C 2.814 179.190 176.870 -0.822 0.000 1.074 111 L CA 1.878 56.329 54.840 -0.648 0.000 0.745 111 L CB -0.765 40.962 42.059 -0.554 0.000 0.898 111 L HN 0.524 nan 8.230 nan 0.000 0.433 112 S N -0.387 115.069 115.700 -0.407 0.000 2.383 112 S HA -0.281 4.189 4.470 0.000 0.000 0.229 112 S C 2.059 176.627 174.600 -0.053 0.000 1.030 112 S CA 1.436 59.560 58.200 -0.127 0.000 1.002 112 S CB -0.396 62.800 63.200 -0.007 0.000 0.829 112 S HN 0.352 nan 8.310 nan 0.000 0.467 113 M N 0.134 119.678 119.600 -0.093 0.000 2.132 113 M HA -0.063 4.417 4.480 0.000 0.000 0.263 113 M C 2.263 178.583 176.300 0.033 0.000 1.065 113 M CA 1.975 57.270 55.300 -0.009 0.000 1.122 113 M CB -0.261 32.322 32.600 -0.028 0.000 1.365 113 M HN 0.579 nan 8.290 nan 0.000 0.411 114 H N -0.243 118.729 119.070 -0.164 0.000 2.357 114 H HA -0.090 4.466 4.556 0.000 0.000 0.301 114 H C 1.500 176.882 175.328 0.091 0.000 1.082 114 H CA 2.077 58.069 56.048 -0.093 0.000 1.342 114 H CB -0.317 29.320 29.762 -0.208 0.000 1.389 114 H HN 0.418 nan 8.280 nan 0.000 0.511 115 F N -0.031 119.958 119.950 0.066 0.000 2.102 115 F HA -0.163 4.364 4.527 0.000 0.000 0.298 115 F C 2.844 178.682 175.800 0.064 0.000 1.105 115 F CA 0.248 58.265 58.000 0.028 0.000 1.239 115 F CB -0.418 38.641 39.000 0.099 0.000 0.991 115 F HN 0.329 nan 8.300 nan 0.000 0.474 116 A N 0.675 123.704 122.820 0.348 0.000 1.892 116 A HA -0.303 4.017 4.320 0.000 0.000 0.218 116 A C 2.214 179.940 177.584 0.237 0.000 1.188 116 A CA 2.222 54.509 52.037 0.416 0.000 0.631 116 A CB -0.898 18.307 19.000 0.340 0.000 0.822 116 A HN 0.379 nan 8.150 nan 0.000 0.447 117 K N -0.610 119.853 120.400 0.106 0.000 2.032 117 K HA -0.234 4.086 4.320 0.000 0.000 0.209 117 K C 2.152 178.740 176.600 -0.020 0.000 1.048 117 K CA 1.898 58.200 56.287 0.025 0.000 0.927 117 K CB -0.286 32.204 32.500 -0.017 0.000 0.712 117 K HN 0.620 nan 8.250 nan 0.000 0.441 118 Q N -0.678 119.083 119.800 -0.064 0.000 2.224 118 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 118 Q C 1.838 177.917 176.000 0.131 0.000 0.970 118 Q CA 1.200 56.998 55.803 -0.009 0.000 0.865 118 Q CB 0.089 28.785 28.738 -0.069 0.000 0.922 118 Q HN 0.486 nan 8.270 nan 0.000 0.445 119 A N 0.136 122.987 122.820 0.051 0.000 1.997 119 A HA 0.181 4.502 4.320 0.000 0.000 0.212 119 A C 2.196 179.697 177.584 -0.138 0.000 1.178 119 A CA 0.820 52.873 52.037 0.026 0.000 0.698 119 A CB -0.337 18.524 19.000 -0.231 0.000 0.842 119 A HN 0.343 nan 8.150 nan 0.000 0.458 120 A N 1.632 124.280 122.820 -0.287 0.000 1.915 120 A HA -0.270 4.050 4.320 0.000 0.000 0.220 120 A C 2.115 179.622 177.584 -0.129 0.000 1.198 120 A CA 2.011 53.937 52.037 -0.185 0.000 0.647 120 A CB -0.628 18.391 19.000 0.031 0.000 0.825 120 A HN 0.700 nan 8.150 nan 0.000 0.456 121 R N -1.788 118.524 120.500 -0.313 0.000 2.319 121 R HA 0.179 4.519 4.340 0.000 0.000 0.204 121 R C -0.081 175.788 176.300 -0.718 0.000 0.954 121 R CA 0.575 56.372 56.100 -0.504 0.000 1.066 121 R CB -0.380 29.580 30.300 -0.566 0.000 0.991 121 R HN 0.452 nan 8.270 nan 0.000 0.486 122 F N 0.245 120.040 119.950 -0.257 0.000 2.708 122 F HA 0.431 4.958 4.527 0.000 0.000 0.300 122 F C -0.460 174.808 175.800 -0.886 0.000 1.118 122 F CA -0.782 56.884 58.000 -0.558 0.000 1.307 122 F CB 0.379 38.946 39.000 -0.722 0.000 0.986 122 F HN -0.167 nan 8.300 nan 0.000 0.522 123 F N -0.659 119.302 119.950 0.018 0.000 2.619 123 F HA 0.317 4.844 4.527 0.000 0.000 0.308 123 F C 0.735 176.572 175.800 0.061 0.000 1.097 123 F CA -1.220 56.818 58.000 0.062 0.000 0.953 123 F CB 1.142 40.209 39.000 0.110 0.000 1.287 123 F HN -0.297 nan 8.300 nan 0.000 0.446 124 D N 0.291 120.846 120.400 0.258 0.000 2.183 124 D HA -0.008 4.632 4.640 0.000 0.000 0.203 124 D C 0.155 176.558 176.300 0.172 0.000 0.969 124 D CA 1.260 55.357 54.000 0.161 0.000 0.842 124 D CB 0.285 41.157 40.800 0.119 0.000 0.957 124 D HN 0.238 nan 8.370 nan 0.000 0.484 125 S N -0.772 115.059 115.700 0.219 0.000 2.513 125 S HA 0.746 5.216 4.470 0.000 0.000 0.299 125 S C -0.729 173.994 174.600 0.205 0.000 1.087 125 S CA -0.752 57.547 58.200 0.166 0.000 1.012 125 S CB 2.686 65.953 63.200 0.112 0.000 1.044 125 S HN 0.195 nan 8.310 nan 0.000 0.485 126 A N 2.619 125.519 122.820 0.134 0.000 2.465 126 A HA 0.733 5.053 4.320 0.000 0.000 0.292 126 A C -0.968 176.589 177.584 -0.045 0.000 1.041 126 A CA -0.733 51.334 52.037 0.050 0.000 0.718 126 A CB 1.163 20.311 19.000 0.246 0.000 1.266 126 A HN 0.710 nan 8.150 nan 0.000 0.403 127 E N 0.540 120.653 120.200 -0.145 0.000 2.433 127 E HA 0.668 5.018 4.350 0.000 0.000 0.273 127 E C -1.411 175.119 176.600 -0.117 0.000 0.950 127 E CA -1.019 55.338 56.400 -0.071 0.000 0.796 127 E CB 2.607 32.331 29.700 0.040 0.000 1.330 127 E HN 0.371 nan 8.360 nan 0.000 0.455 128 V N 1.995 121.881 119.914 -0.046 0.000 2.588 128 V HA 0.459 4.579 4.120 0.000 0.000 0.304 128 V C -0.464 175.662 176.094 0.054 0.000 1.042 128 V CA -0.621 61.659 62.300 -0.033 0.000 0.877 128 V CB 1.493 33.297 31.823 -0.031 0.000 0.996 128 V HN 0.508 nan 8.190 nan 0.000 0.425 129 I N 4.470 125.070 120.570 0.050 0.000 2.404 129 I HA 0.573 4.743 4.170 0.000 0.000 0.293 129 I C -0.396 175.763 176.117 0.070 0.000 0.992 129 I CA -0.517 60.833 61.300 0.083 0.000 1.149 129 I CB 2.072 40.096 38.000 0.041 0.000 1.315 129 I HN 0.830 nan 8.210 nan 0.000 0.446 130 E N 7.250 127.508 120.200 0.096 0.000 2.222 130 E HA 0.752 5.102 4.350 0.000 0.000 0.267 130 E C -1.578 175.093 176.600 0.119 0.000 0.884 130 E CA -0.770 55.703 56.400 0.122 0.000 0.764 130 E CB 2.032 31.849 29.700 0.194 0.000 1.169 130 E HN 0.445 nan 8.360 nan 0.000 0.413 131 L N 2.705 123.956 121.223 0.047 0.000 2.362 131 L HA 0.667 5.007 4.340 0.000 0.000 0.275 131 L C -0.748 176.072 176.870 -0.084 0.000 0.998 131 L CA -0.939 53.903 54.840 0.002 0.000 0.820 131 L CB 1.311 43.313 42.059 -0.094 0.000 1.270 131 L HN 0.671 nan 8.230 nan 0.000 0.415 132 H N -1.307 117.792 119.070 0.048 0.000 2.985 132 H HA 0.364 4.921 4.556 0.000 0.000 0.360 132 H C -0.702 174.624 175.328 -0.003 0.000 1.221 132 H CA -0.744 55.325 56.048 0.036 0.000 1.121 132 H CB 1.486 31.191 29.762 -0.095 0.000 1.854 132 H HN 0.713 nan 8.280 nan 0.000 0.551 133 H N 0.195 119.406 119.070 0.236 0.000 2.983 133 H HA 0.050 4.606 4.556 0.000 0.000 0.361 133 H C -2.076 173.305 175.328 0.088 0.000 1.145 133 H CA -1.436 54.708 56.048 0.160 0.000 1.404 133 H CB 0.213 30.102 29.762 0.210 0.000 1.356 133 H HN 0.355 nan 8.280 nan 0.000 0.612 134 P HA -0.016 nan 4.420 nan 0.000 0.255 134 P C -0.008 177.128 177.300 -0.273 0.000 1.301 134 P CA 0.747 63.752 63.100 -0.158 0.000 0.817 134 P CB 0.134 31.715 31.700 -0.199 0.000 1.259 135 H N -0.956 118.240 119.070 0.210 0.000 2.586 135 H HA 0.185 4.741 4.556 0.000 0.000 0.273 135 H C 0.730 176.129 175.328 0.118 0.000 0.997 135 H CA -0.185 55.997 56.048 0.223 0.000 1.177 135 H CB 0.600 30.547 29.762 0.308 0.000 1.471 135 H HN 0.210 nan 8.280 nan 0.000 0.538 136 K N 1.110 121.446 120.400 -0.106 0.000 2.298 136 K HA 0.338 4.658 4.320 0.000 0.000 0.280 136 K C 0.950 177.508 176.600 -0.070 0.000 1.032 136 K CA 0.064 56.254 56.287 -0.161 0.000 0.958 136 K CB 1.186 33.423 32.500 -0.437 0.000 0.978 136 K HN 0.005 nan 8.250 nan 0.000 0.472 137 A N 3.907 126.708 122.820 -0.031 0.000 2.072 137 A HA 0.010 4.330 4.320 0.000 0.000 0.216 137 A C -0.239 177.324 177.584 -0.034 0.000 1.156 137 A CA 1.051 53.080 52.037 -0.013 0.000 0.701 137 A CB -0.306 18.700 19.000 0.009 0.000 0.816 137 A HN 0.913 nan 8.150 nan 0.000 0.458 138 D N -1.601 118.762 120.400 -0.062 0.000 2.819 138 D HA 0.572 5.213 4.640 0.000 0.000 0.232 138 D C -0.997 175.258 176.300 -0.075 0.000 1.160 138 D CA -0.186 53.780 54.000 -0.057 0.000 0.858 138 D CB 1.845 42.616 40.800 -0.049 0.000 1.610 138 D HN 0.149 nan 8.370 nan 0.000 0.481 139 A N 2.331 125.121 122.820 -0.050 0.000 2.402 139 A HA 0.654 4.974 4.320 0.000 0.000 0.291 139 A C -2.750 174.817 177.584 -0.029 0.000 1.051 139 A CA -1.015 50.997 52.037 -0.042 0.000 0.716 139 A CB 1.072 20.055 19.000 -0.029 0.000 1.223 139 A HN 0.453 nan 8.150 nan 0.000 0.425 140 P HA 0.494 nan 4.420 nan 0.000 0.278 140 P C 0.414 177.689 177.300 -0.041 0.000 1.258 140 P CA -0.438 62.650 63.100 -0.020 0.000 0.811 140 P CB 0.824 32.519 31.700 -0.007 0.000 1.063 141 S N -0.678 114.989 115.700 -0.054 0.000 2.572 141 S HA 0.138 4.608 4.470 0.000 0.000 0.267 141 S C 1.632 176.218 174.600 -0.023 0.000 1.361 141 S CA 0.070 58.213 58.200 -0.096 0.000 1.009 141 S CB 0.097 63.227 63.200 -0.117 0.000 0.888 141 S HN 0.631 nan 8.310 nan 0.000 0.553 142 G N 1.060 109.850 108.800 -0.018 0.000 2.529 142 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 142 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 142 G C 1.305 176.225 174.900 0.032 0.000 1.177 142 G CA 1.392 46.499 45.100 0.011 0.000 0.773 142 G HN 0.786 nan 8.290 nan 0.000 0.573 143 T N 1.278 115.865 114.554 0.056 0.000 2.881 143 T HA 0.107 4.457 4.350 0.000 0.000 0.270 143 T C 2.701 177.443 174.700 0.069 0.000 1.068 143 T CA 1.374 63.519 62.100 0.075 0.000 1.131 143 T CB -0.216 68.724 68.868 0.119 0.000 0.871 143 T HN 0.414 nan 8.240 nan 0.000 0.479 144 A N 1.183 124.044 122.820 0.068 0.000 1.898 144 A HA 0.351 4.671 4.320 0.000 0.000 0.214 144 A C 2.610 180.211 177.584 0.029 0.000 1.183 144 A CA 1.430 53.501 52.037 0.057 0.000 0.622 144 A CB -0.972 18.066 19.000 0.063 0.000 0.824 144 A HN 0.473 nan 8.150 nan 0.000 0.444 145 A N -0.049 122.783 122.820 0.020 0.000 1.858 145 A HA -0.164 4.156 4.320 0.000 0.000 0.216 145 A C 2.242 179.834 177.584 0.014 0.000 1.190 145 A CA 1.763 53.806 52.037 0.009 0.000 0.617 145 A CB -0.607 18.396 19.000 0.004 0.000 0.827 145 A HN 0.525 nan 8.150 nan 0.000 0.443 146 R N -0.840 119.672 120.500 0.020 0.000 2.112 146 R HA -0.177 4.163 4.340 0.000 0.000 0.242 146 R C 2.240 178.554 176.300 0.022 0.000 1.137 146 R CA 2.377 58.489 56.100 0.020 0.000 0.944 146 R CB -0.800 29.514 30.300 0.023 0.000 0.857 146 R HN 0.523 nan 8.270 nan 0.000 0.435 147 T N 0.535 115.107 114.554 0.029 0.000 2.635 147 T HA -0.196 4.154 4.350 0.000 0.000 0.267 147 T C 1.818 176.539 174.700 0.035 0.000 1.040 147 T CA 1.653 63.775 62.100 0.036 0.000 1.156 147 T CB -0.447 68.446 68.868 0.042 0.000 0.863 147 T HN 0.525 nan 8.240 nan 0.000 0.430 148 A N 1.517 124.350 122.820 0.022 0.000 1.883 148 A HA -0.167 4.154 4.320 0.000 0.000 0.217 148 A C 2.237 179.834 177.584 0.022 0.000 1.186 148 A CA 1.895 53.942 52.037 0.016 0.000 0.624 148 A CB -0.608 18.390 19.000 -0.003 0.000 0.822 148 A HN 0.446 nan 8.150 nan 0.000 0.444 149 K N -0.636 119.773 120.400 0.015 0.000 2.032 149 K HA -0.219 4.101 4.320 0.000 0.000 0.218 149 K C 1.925 178.536 176.600 0.018 0.000 1.054 149 K CA 2.010 58.304 56.287 0.012 0.000 0.941 149 K CB -0.505 32.000 32.500 0.007 0.000 0.720 149 K HN 0.530 nan 8.250 nan 0.000 0.449 150 L N 0.577 121.816 121.223 0.026 0.000 2.042 150 L HA -0.224 4.116 4.340 0.000 0.000 0.210 150 L C 2.379 179.277 176.870 0.046 0.000 1.076 150 L CA 1.194 56.053 54.840 0.030 0.000 0.749 150 L CB -0.428 41.655 42.059 0.039 0.000 0.893 150 L HN 0.252 nan 8.230 nan 0.000 0.432 151 I N -0.269 120.345 120.570 0.075 0.000 2.163 151 I HA -0.262 3.908 4.170 0.000 0.000 0.240 151 I C 2.879 179.040 176.117 0.072 0.000 1.081 151 I CA 1.068 62.437 61.300 0.114 0.000 1.353 151 I CB -0.620 37.483 38.000 0.172 0.000 1.054 151 I HN 0.184 nan 8.210 nan 0.000 0.407 152 A N 0.994 123.844 122.820 0.050 0.000 1.903 152 A HA -0.339 3.981 4.320 0.000 0.000 0.219 152 A C 2.268 179.859 177.584 0.013 0.000 1.191 152 A CA 2.579 54.633 52.037 0.028 0.000 0.638 152 A CB -0.834 18.176 19.000 0.016 0.000 0.823 152 A HN 0.568 nan 8.150 nan 0.000 0.451 153 E N -0.257 119.947 120.200 0.008 0.000 2.106 153 E HA 0.017 4.367 4.350 0.000 0.000 0.192 153 E C 1.870 178.460 176.600 -0.016 0.000 0.984 153 E CA 1.271 57.668 56.400 -0.006 0.000 0.806 153 E CB -0.355 29.340 29.700 -0.008 0.000 0.750 153 E HN 0.489 nan 8.360 nan 0.000 0.458 154 A N 0.495 123.308 122.820 -0.011 0.000 2.119 154 A HA 0.003 4.323 4.320 0.000 0.000 0.217 154 A C 1.904 179.452 177.584 -0.059 0.000 1.153 154 A CA 0.811 52.827 52.037 -0.036 0.000 0.692 154 A CB -0.205 18.777 19.000 -0.030 0.000 0.799 154 A HN 0.142 nan 8.150 nan 0.000 0.458 155 R N -0.420 120.061 120.500 -0.031 0.000 2.426 155 R HA 0.122 4.462 4.340 0.000 0.000 0.263 155 R C 0.003 176.283 176.300 -0.033 0.000 0.961 155 R CA -0.140 55.939 56.100 -0.036 0.000 1.086 155 R CB -0.011 30.292 30.300 0.006 0.000 1.186 155 R HN 0.239 nan 8.270 nan 0.000 0.537 156 K N 0.875 121.254 120.400 -0.035 0.000 2.163 156 K HA -0.025 4.295 4.320 0.000 0.000 0.267 156 K C 0.391 176.969 176.600 -0.037 0.000 1.098 156 K CA 0.686 56.955 56.287 -0.030 0.000 1.062 156 K CB -0.029 32.453 32.500 -0.030 0.000 1.033 156 K HN 0.461 nan 8.250 nan 0.000 0.396 157 G N 2.640 111.421 108.800 -0.032 0.000 2.173 157 G HA2 -0.154 3.806 3.960 0.000 0.000 0.142 157 G HA3 -0.154 3.806 3.960 0.000 0.000 0.142 157 G C -0.169 174.709 174.900 -0.037 0.000 1.019 157 G CA -0.664 44.416 45.100 -0.033 0.000 0.699 157 G HN 0.425 nan 8.290 nan 0.000 0.495 158 L N 1.000 122.202 121.223 -0.035 0.000 2.365 158 L HA 0.634 4.974 4.340 0.000 0.000 0.267 158 L C -1.401 175.461 176.870 -0.012 0.000 1.033 158 L CA -2.339 52.483 54.840 -0.031 0.000 0.802 158 L CB 0.630 42.666 42.059 -0.039 0.000 1.267 158 L HN -0.076 nan 8.230 nan 0.000 0.457 159 P HA 0.216 nan 4.420 nan 0.000 0.269 159 P C -2.558 174.750 177.300 0.014 0.000 1.215 159 P CA -0.881 62.221 63.100 0.005 0.000 0.780 159 P CB -0.521 31.184 31.700 0.008 0.000 0.898 160 P HA 0.061 nan 4.420 nan 0.000 0.271 160 P C -0.057 177.262 177.300 0.032 0.000 1.233 160 P CA -0.105 63.008 63.100 0.021 0.000 0.789 160 P CB 0.200 31.909 31.700 0.015 0.000 0.951 161 N N 2.396 121.120 118.700 0.040 0.000 2.294 161 N HA -0.001 4.739 4.740 0.000 0.000 0.263 161 N C -1.938 173.595 175.510 0.039 0.000 1.281 161 N CA -0.320 52.760 53.050 0.049 0.000 0.846 161 N CB -0.392 38.124 38.487 0.049 0.000 1.061 161 N HN 0.355 nan 8.380 nan 0.000 0.478 162 P HA 0.079 nan 4.420 nan 0.000 0.266 162 P C -0.592 176.728 177.300 0.033 0.000 1.195 162 P CA 0.442 63.563 63.100 0.035 0.000 0.768 162 P CB 0.622 32.346 31.700 0.039 0.000 0.838 163 D N 1.145 121.561 120.400 0.027 0.000 2.301 163 D HA 0.294 4.934 4.640 0.000 0.000 0.203 163 D C -0.231 176.081 176.300 0.020 0.000 1.300 163 D CA -0.487 53.528 54.000 0.025 0.000 0.899 163 D CB 0.469 41.285 40.800 0.027 0.000 1.597 163 D HN 0.199 nan 8.370 nan 0.000 0.538 164 A N 2.591 125.422 122.820 0.019 0.000 2.307 164 A HA 0.243 4.563 4.320 0.000 0.000 0.218 164 A C 0.868 178.461 177.584 0.014 0.000 1.228 164 A CA 0.076 52.122 52.037 0.015 0.000 0.857 164 A CB -0.148 18.861 19.000 0.014 0.000 0.897 164 A HN 0.440 nan 8.150 nan 0.000 0.495 165 T N 1.682 116.245 114.554 0.015 0.000 2.849 165 T HA 0.163 4.513 4.350 0.000 0.000 0.289 165 T C 1.369 176.076 174.700 0.012 0.000 1.010 165 T CA 1.096 63.205 62.100 0.014 0.000 1.161 165 T CB 0.408 69.287 68.868 0.018 0.000 0.989 165 T HN 0.620 nan 8.240 nan 0.000 0.523 166 S N 0.707 116.413 115.700 0.010 0.000 2.628 166 S HA 0.199 4.669 4.470 0.000 0.000 0.246 166 S C 0.649 175.253 174.600 0.007 0.000 1.062 166 S CA -0.241 57.964 58.200 0.008 0.000 1.028 166 S CB 0.477 63.681 63.200 0.007 0.000 0.985 166 S HN 0.787 nan 8.310 nan 0.000 0.551 167 T N 0.747 115.306 114.554 0.007 0.000 2.916 167 T HA 0.801 5.151 4.350 0.000 0.000 0.298 167 T C -0.513 174.192 174.700 0.008 0.000 1.031 167 T CA -0.043 62.061 62.100 0.006 0.000 0.993 167 T CB 2.021 70.892 68.868 0.005 0.000 1.045 167 T HN 0.640 nan 8.240 nan 0.000 0.454 168 S N 2.285 117.989 115.700 0.008 0.000 2.757 168 S HA 0.778 5.248 4.470 0.000 0.000 0.285 168 S C -1.633 172.972 174.600 0.008 0.000 1.196 168 S CA -1.163 57.043 58.200 0.010 0.000 0.856 168 S CB 0.803 64.011 63.200 0.014 0.000 1.212 168 S HN 0.797 nan 8.310 nan 0.000 0.516 169 L N 1.357 122.586 121.223 0.010 0.000 2.346 169 L HA 0.590 4.930 4.340 0.000 0.000 0.274 169 L C -2.605 174.272 176.870 0.012 0.000 1.007 169 L CA -2.484 52.362 54.840 0.009 0.000 0.818 169 L CB 1.853 43.916 42.059 0.008 0.000 1.284 169 L HN 0.491 nan 8.230 nan 0.000 0.424 170 P HA 0.018 nan 4.420 nan 0.000 0.261 170 P C 0.748 178.057 177.300 0.014 0.000 1.173 170 P CA 0.936 64.042 63.100 0.009 0.000 0.760 170 P CB 0.554 32.258 31.700 0.006 0.000 0.783 171 G N 2.848 111.658 108.800 0.018 0.000 2.225 171 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 171 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 171 G C 1.254 176.184 174.900 0.051 0.000 0.988 171 G CA 0.581 45.697 45.100 0.027 0.000 0.625 171 G HN 0.685 nan 8.290 nan 0.000 0.527 172 A N 0.154 123.000 122.820 0.043 0.000 1.948 172 A HA -0.040 4.280 4.320 0.000 0.000 0.220 172 A C 2.134 179.780 177.584 0.104 0.000 1.177 172 A CA 2.103 54.171 52.037 0.053 0.000 0.636 172 A CB -0.302 18.716 19.000 0.031 0.000 0.815 172 A HN 0.382 nan 8.150 nan 0.000 0.449 173 R N -0.330 120.232 120.500 0.103 0.000 2.391 173 R HA 0.256 4.596 4.340 0.000 0.000 0.249 173 R C 1.122 177.478 176.300 0.093 0.000 0.957 173 R CA 0.592 56.784 56.100 0.154 0.000 1.093 173 R CB -1.340 29.002 30.300 0.070 0.000 1.156 173 R HN 0.744 nan 8.270 nan 0.000 0.526 174 G N 0.569 109.419 108.800 0.084 0.000 2.698 174 G HA2 -0.282 3.678 3.960 0.000 0.000 0.233 174 G HA3 -0.282 3.678 3.960 0.000 0.000 0.233 174 G C -0.091 174.731 174.900 -0.131 0.000 1.352 174 G CA -0.303 44.730 45.100 -0.112 0.000 0.879 174 G HN 0.484 nan 8.290 nan 0.000 0.567 175 A N -0.620 122.100 122.820 -0.166 0.000 2.267 175 A HA 0.604 4.924 4.320 0.000 0.000 0.271 175 A C 0.417 177.934 177.584 -0.111 0.000 1.131 175 A CA 0.905 52.880 52.037 -0.104 0.000 0.818 175 A CB 0.629 19.581 19.000 -0.081 0.000 1.118 175 A HN 1.232 nan 8.150 nan 0.000 0.501 176 D N 0.465 120.823 120.400 -0.069 0.000 2.375 176 D HA 0.368 5.008 4.640 0.000 0.000 0.259 176 D C -1.446 174.830 176.300 -0.041 0.000 1.235 176 D CA -0.183 53.784 54.000 -0.056 0.000 0.924 176 D CB 1.020 41.797 40.800 -0.037 0.000 1.143 176 D HN 0.116 nan 8.370 nan 0.000 0.529 177 V N 3.715 123.603 119.914 -0.043 0.000 2.368 177 V HA 0.144 4.264 4.120 0.000 0.000 0.266 177 V C 0.361 176.445 176.094 -0.017 0.000 1.045 177 V CA -0.685 61.599 62.300 -0.026 0.000 0.899 177 V CB 1.051 32.860 31.823 -0.023 0.000 1.006 177 V HN 0.525 nan 8.190 nan 0.000 0.470 178 D N 4.914 125.307 120.400 -0.011 0.000 2.720 178 D HA -0.219 4.421 4.640 0.000 0.000 0.229 178 D C 1.352 177.651 176.300 -0.003 0.000 1.198 178 D CA 1.581 55.578 54.000 -0.005 0.000 0.639 178 D CB -0.919 39.880 40.800 -0.002 0.000 1.003 178 D HN 1.344 nan 8.370 nan 0.000 0.411 179 G N -0.858 107.937 108.800 -0.007 0.000 2.176 179 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 179 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 179 G C 0.359 175.257 174.900 -0.003 0.000 0.979 179 G CA 0.197 45.295 45.100 -0.003 0.000 0.641 179 G HN 0.531 nan 8.290 nan 0.000 0.530 180 I N 1.829 122.391 120.570 -0.012 0.000 2.382 180 I HA 0.320 4.491 4.170 0.000 0.000 0.286 180 I C -2.347 173.733 176.117 -0.061 0.000 1.002 180 I CA -2.552 58.736 61.300 -0.019 0.000 1.135 180 I CB 2.262 40.261 38.000 -0.002 0.000 1.288 180 I HN -0.194 nan 8.210 nan 0.000 0.448 181 P HA 0.044 nan 4.420 nan 0.000 0.262 181 P C -0.827 176.311 177.300 -0.270 0.000 1.199 181 P CA 0.072 63.051 63.100 -0.201 0.000 0.763 181 P CB 0.489 32.095 31.700 -0.156 0.000 0.790 182 V N 5.322 125.045 119.914 -0.318 0.000 2.407 182 V HA 0.258 4.378 4.120 0.000 0.000 0.291 182 V C 0.087 175.993 176.094 -0.314 0.000 1.018 182 V CA -0.584 61.575 62.300 -0.234 0.000 0.842 182 V CB 0.928 32.691 31.823 -0.100 0.000 0.996 182 V HN 0.566 nan 8.190 nan 0.000 0.426 183 H N 3.350 122.416 119.070 -0.007 0.000 2.458 183 H HA 0.718 5.274 4.556 0.000 0.000 0.330 183 H C -0.047 175.285 175.328 0.007 0.000 1.111 183 H CA -0.386 55.659 56.048 -0.005 0.000 1.245 183 H CB 2.216 31.970 29.762 -0.012 0.000 1.456 183 H HN 0.725 nan 8.280 nan 0.000 0.488 184 A N 3.819 126.710 122.820 0.118 0.000 2.291 184 A HA 0.441 4.761 4.320 0.000 0.000 0.311 184 A C -0.292 177.332 177.584 0.066 0.000 1.224 184 A CA -0.635 51.452 52.037 0.084 0.000 0.821 184 A CB 0.635 19.663 19.000 0.047 0.000 1.172 184 A HN 0.444 nan 8.150 nan 0.000 0.494 185 V N 4.134 124.085 119.914 0.062 0.000 2.439 185 V HA 0.466 4.586 4.120 0.000 0.000 0.282 185 V C -0.180 175.934 176.094 0.032 0.000 1.039 185 V CA -0.563 61.753 62.300 0.028 0.000 0.913 185 V CB 1.307 33.130 31.823 -0.001 0.000 0.983 185 V HN 0.817 nan 8.190 nan 0.000 0.460 186 R N 4.535 125.040 120.500 0.009 0.000 2.360 186 R HA 0.703 5.043 4.340 0.000 0.000 0.318 186 R C -1.358 174.936 176.300 -0.010 0.000 0.950 186 R CA -0.623 55.476 56.100 -0.001 0.000 0.837 186 R CB 1.445 31.729 30.300 -0.026 0.000 1.165 186 R HN 0.612 nan 8.270 nan 0.000 0.458 187 L N 1.314 122.539 121.223 0.003 0.000 2.505 187 L HA 0.580 4.920 4.340 0.000 0.000 0.266 187 L C -0.494 176.392 176.870 0.026 0.000 0.954 187 L CA -0.444 54.395 54.840 -0.002 0.000 0.852 187 L CB 2.046 44.091 42.059 -0.023 0.000 1.282 187 L HN 0.772 nan 8.230 nan 0.000 0.403 188 A N 2.829 125.661 122.820 0.020 0.000 2.507 188 A HA 0.466 4.786 4.320 0.000 0.000 0.235 188 A C 1.407 179.024 177.584 0.055 0.000 1.070 188 A CA 0.889 52.956 52.037 0.049 0.000 0.768 188 A CB -0.280 18.741 19.000 0.035 0.000 1.011 188 A HN 1.969 nan 8.150 nan 0.000 0.502 189 G N 0.075 108.925 108.800 0.083 0.000 2.284 189 G HA2 -0.214 3.746 3.960 0.000 0.000 0.247 189 G HA3 -0.214 3.746 3.960 0.000 0.000 0.247 189 G C 0.254 175.212 174.900 0.098 0.000 1.012 189 G CA 0.476 45.618 45.100 0.070 0.000 0.618 189 G HN 0.789 nan 8.290 nan 0.000 0.521 190 L N 0.169 121.467 121.223 0.125 0.000 2.439 190 L HA 0.637 4.977 4.340 0.000 0.000 0.259 190 L C 1.615 178.666 176.870 0.302 0.000 1.129 190 L CA -0.744 54.214 54.840 0.197 0.000 0.803 190 L CB 1.446 43.553 42.059 0.079 0.000 1.161 190 L HN 0.028 nan 8.230 nan 0.000 0.462 191 V N -0.095 120.045 119.914 0.377 0.000 4.262 191 V HA 0.452 4.572 4.120 0.000 0.000 0.188 191 V C -0.016 176.167 176.094 0.149 0.000 1.073 191 V CA 0.096 62.513 62.300 0.194 0.000 1.445 191 V CB 0.641 32.473 31.823 0.015 0.000 1.904 191 V HN 0.746 nan 8.190 nan 0.000 0.449 192 A N 0.248 122.933 122.820 -0.225 0.000 2.335 192 A HA 0.766 5.087 4.320 0.000 0.000 0.304 192 A C -0.923 176.254 177.584 -0.678 0.000 1.118 192 A CA -0.335 51.455 52.037 -0.411 0.000 0.757 192 A CB 0.467 19.466 19.000 -0.001 0.000 1.188 192 A HN 0.717 nan 8.150 nan 0.000 0.460 193 H N 0.947 119.729 119.070 -0.480 0.000 2.851 193 H HA 0.578 5.134 4.556 0.000 0.000 0.372 193 H C -1.204 174.036 175.328 -0.147 0.000 1.158 193 H CA -0.514 55.382 56.048 -0.254 0.000 1.159 193 H CB 2.267 31.916 29.762 -0.188 0.000 1.757 193 H HN 0.757 nan 8.280 nan 0.000 0.546 194 Q N 1.494 121.340 119.800 0.076 0.000 2.309 194 Q HA 0.262 4.602 4.340 0.000 0.000 0.273 194 Q C -1.650 174.400 176.000 0.083 0.000 1.040 194 Q CA -0.550 55.309 55.803 0.092 0.000 0.834 194 Q CB 3.133 31.949 28.738 0.130 0.000 1.345 194 Q HN 0.731 nan 8.270 nan 0.000 0.414 195 E N 2.817 123.045 120.200 0.047 0.000 2.244 195 E HA 0.421 4.771 4.350 0.000 0.000 0.260 195 E C -1.594 174.985 176.600 -0.034 0.000 0.884 195 E CA -0.587 55.823 56.400 0.016 0.000 0.777 195 E CB 1.786 31.487 29.700 0.001 0.000 1.197 195 E HN 0.382 nan 8.360 nan 0.000 0.416 196 V N 6.077 125.949 119.914 -0.070 0.000 2.407 196 V HA 0.386 4.506 4.120 0.000 0.000 0.278 196 V C -0.139 175.739 176.094 -0.360 0.000 1.037 196 V CA -0.520 61.641 62.300 -0.231 0.000 0.900 196 V CB 0.925 32.597 31.823 -0.252 0.000 0.983 196 V HN 0.566 nan 8.190 nan 0.000 0.459 197 L N 4.892 125.839 121.223 -0.459 0.000 2.365 197 L HA 0.713 5.054 4.340 0.000 0.000 0.273 197 L C -1.024 175.451 176.870 -0.659 0.000 1.000 197 L CA -0.387 54.205 54.840 -0.415 0.000 0.819 197 L CB 1.588 43.531 42.059 -0.194 0.000 1.284 197 L HN 0.394 nan 8.230 nan 0.000 0.418 198 F N 0.102 119.899 119.950 -0.254 0.000 2.546 198 F HA 0.864 5.391 4.527 0.000 0.000 0.320 198 F C 0.637 176.208 175.800 -0.383 0.000 1.076 198 F CA -0.704 57.059 58.000 -0.396 0.000 0.928 198 F CB 2.501 40.948 39.000 -0.921 0.000 1.189 198 F HN 0.521 nan 8.300 nan 0.000 0.465 199 G N 0.208 109.036 108.800 0.047 0.000 2.696 199 G HA2 0.603 4.563 3.960 0.000 0.000 0.295 199 G HA3 0.603 4.563 3.960 0.000 0.000 0.295 199 G C -1.783 173.291 174.900 0.290 0.000 1.398 199 G CA -0.691 44.485 45.100 0.126 0.000 0.920 199 G HN 0.615 nan 8.290 nan 0.000 0.492 200 T N -0.168 114.557 114.554 0.285 0.000 2.889 200 T HA 0.345 4.695 4.350 0.000 0.000 0.315 200 T C -0.846 173.943 174.700 0.148 0.000 1.291 200 T CA -0.559 61.683 62.100 0.237 0.000 1.028 200 T CB 1.931 70.967 68.868 0.280 0.000 1.235 200 T HN 0.581 nan 8.240 nan 0.000 0.491 201 E N 0.743 121.003 120.200 0.100 0.000 2.558 201 E HA 0.265 4.615 4.350 0.000 0.000 0.255 201 E C 1.165 177.807 176.600 0.071 0.000 0.968 201 E CA 1.595 58.038 56.400 0.071 0.000 0.939 201 E CB -0.009 29.721 29.700 0.050 0.000 0.921 201 E HN 0.994 nan 8.360 nan 0.000 0.477 202 G N 3.656 112.493 108.800 0.063 0.000 2.213 202 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 202 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 202 G C -0.052 174.889 174.900 0.069 0.000 0.991 202 G CA 0.448 45.581 45.100 0.055 0.000 0.629 202 G HN 0.663 nan 8.290 nan 0.000 0.517 203 E N -0.426 119.835 120.200 0.102 0.000 2.378 203 E HA 0.576 4.926 4.350 0.000 0.000 0.283 203 E C -0.664 176.030 176.600 0.155 0.000 0.979 203 E CA -0.169 56.306 56.400 0.124 0.000 0.795 203 E CB 1.344 31.129 29.700 0.142 0.000 1.221 203 E HN 0.620 nan 8.360 nan 0.000 0.428 204 T N 0.879 115.493 114.554 0.100 0.000 2.893 204 T HA 0.700 5.050 4.350 0.000 0.000 0.291 204 T C -0.887 173.818 174.700 0.009 0.000 1.028 204 T CA -0.878 61.246 62.100 0.040 0.000 0.995 204 T CB 1.604 70.480 68.868 0.014 0.000 1.051 204 T HN 0.444 nan 8.240 nan 0.000 0.470 205 L N 1.246 122.414 121.223 -0.091 0.000 2.408 205 L HA 0.798 5.138 4.340 0.000 0.000 0.268 205 L C -0.869 175.990 176.870 -0.018 0.000 0.986 205 L CA -0.023 54.792 54.840 -0.041 0.000 0.820 205 L CB 2.550 44.573 42.059 -0.060 0.000 1.303 205 L HN 0.985 nan 8.230 nan 0.000 0.411 206 T N 5.452 120.013 114.554 0.012 0.000 2.881 206 T HA 0.663 5.013 4.350 0.000 0.000 0.290 206 T C -0.894 173.835 174.700 0.050 0.000 1.000 206 T CA -0.151 61.947 62.100 -0.004 0.000 0.978 206 T CB 1.186 70.044 68.868 -0.017 0.000 0.997 206 T HN 0.385 nan 8.240 nan 0.000 0.443 207 I N 2.709 123.318 120.570 0.065 0.000 2.418 207 I HA 0.536 4.706 4.170 0.000 0.000 0.287 207 I C 0.094 176.278 176.117 0.110 0.000 1.008 207 I CA -0.669 60.710 61.300 0.131 0.000 1.104 207 I CB 1.614 39.754 38.000 0.232 0.000 1.264 207 I HN 0.225 nan 8.210 nan 0.000 0.438 208 R N 5.213 125.788 120.500 0.125 0.000 2.599 208 R HA 0.448 4.788 4.340 0.000 0.000 0.295 208 R C -1.343 175.066 176.300 0.183 0.000 0.963 208 R CA -0.660 55.512 56.100 0.120 0.000 0.883 208 R CB 1.484 31.832 30.300 0.080 0.000 1.171 208 R HN 0.705 nan 8.270 nan 0.000 0.450 209 H N 3.899 123.008 119.070 0.066 0.000 2.547 209 H HA 0.292 4.848 4.556 0.000 0.000 0.342 209 H C -1.452 173.893 175.328 0.028 0.000 1.048 209 H CA -0.634 55.444 56.048 0.050 0.000 1.204 209 H CB 1.533 31.319 29.762 0.040 0.000 1.493 209 H HN 0.639 nan 8.280 nan 0.000 0.511 210 D N 3.354 123.463 120.400 -0.484 0.000 2.375 210 D HA 0.114 4.754 4.640 0.000 0.000 0.247 210 D C -0.762 175.125 176.300 -0.690 0.000 1.061 210 D CA -0.445 53.254 54.000 -0.502 0.000 0.834 210 D CB 2.581 43.303 40.800 -0.130 0.000 1.247 210 D HN 0.335 nan 8.370 nan 0.000 0.489 211 S N 1.949 117.244 115.700 -0.675 0.000 2.552 211 S HA 0.373 4.844 4.470 0.000 0.000 0.314 211 S C 0.453 174.879 174.600 -0.289 0.000 1.099 211 S CA -0.617 57.359 58.200 -0.373 0.000 1.070 211 S CB 0.576 63.651 63.200 -0.209 0.000 0.998 211 S HN 0.390 nan 8.310 nan 0.000 0.474 212 L N 3.061 124.189 121.223 -0.157 0.000 2.664 212 L HA 0.517 4.857 4.340 0.000 0.000 0.233 212 L C 0.376 177.216 176.870 -0.051 0.000 1.113 212 L CA 0.066 54.847 54.840 -0.098 0.000 0.896 212 L CB 0.201 42.224 42.059 -0.059 0.000 1.163 212 L HN 0.525 nan 8.230 nan 0.000 0.497 213 D N -0.628 119.747 120.400 -0.042 0.000 2.738 213 D HA 0.214 4.854 4.640 0.000 0.000 0.237 213 D C 0.395 176.698 176.300 0.005 0.000 1.123 213 D CA -0.619 53.364 54.000 -0.029 0.000 0.856 213 D CB 2.493 43.261 40.800 -0.054 0.000 1.552 213 D HN -0.233 nan 8.370 nan 0.000 0.480 214 R N 0.238 120.749 120.500 0.019 0.000 2.103 214 R HA -0.108 4.232 4.340 0.000 0.000 0.242 214 R C 1.745 178.098 176.300 0.087 0.000 1.142 214 R CA 1.446 57.601 56.100 0.091 0.000 0.960 214 R CB -0.966 29.381 30.300 0.078 0.000 0.858 214 R HN 0.553 nan 8.270 nan 0.000 0.439 215 T N -1.886 112.587 114.554 -0.134 0.000 3.235 215 T HA 0.048 4.398 4.350 0.000 0.000 0.251 215 T C 1.258 175.605 174.700 -0.589 0.000 1.060 215 T CA 0.527 62.308 62.100 -0.531 0.000 0.949 215 T CB -0.122 68.519 68.868 -0.378 0.000 1.020 215 T HN 0.171 nan 8.240 nan 0.000 0.564 216 S N 1.162 116.719 115.700 -0.238 0.000 2.603 216 S HA -0.010 4.460 4.470 0.000 0.000 0.229 216 S C 1.462 176.044 174.600 -0.030 0.000 0.972 216 S CA -0.034 58.108 58.200 -0.096 0.000 0.935 216 S CB -1.172 62.055 63.200 0.046 0.000 0.769 216 S HN 0.759 nan 8.310 nan 0.000 0.536 217 F N 0.707 120.709 119.950 0.085 0.000 2.512 217 F HA 0.282 4.809 4.527 0.000 0.000 0.296 217 F C 1.856 177.718 175.800 0.103 0.000 1.110 217 F CA -0.292 57.794 58.000 0.143 0.000 1.446 217 F CB -1.127 37.966 39.000 0.155 0.000 1.092 217 F HN 0.018 nan 8.300 nan 0.000 0.554 218 V N 2.093 121.779 119.914 -0.380 0.000 2.231 218 V HA -0.269 3.852 4.120 0.000 0.000 0.250 218 V C 0.090 176.180 176.094 -0.006 0.000 1.058 218 V CA 2.576 64.758 62.300 -0.196 0.000 1.022 218 V CB -2.051 29.568 31.823 -0.340 0.000 0.640 218 V HN 0.225 nan 8.190 nan 0.000 0.445 219 P HA -0.169 nan 4.420 nan 0.000 0.217 219 P C 1.623 178.988 177.300 0.109 0.000 1.151 219 P CA 2.039 65.163 63.100 0.041 0.000 0.849 219 P CB -0.339 31.380 31.700 0.032 0.000 0.787 220 G N -0.735 108.177 108.800 0.187 0.000 2.394 220 G HA2 -0.180 3.781 3.960 0.000 0.000 0.215 220 G HA3 -0.180 3.781 3.960 0.000 0.000 0.215 220 G C 1.579 176.709 174.900 0.384 0.000 1.165 220 G CA 0.609 45.883 45.100 0.291 0.000 0.784 220 G HN 0.136 nan 8.290 nan 0.000 0.535 221 V N 1.345 121.452 119.914 0.322 0.000 2.233 221 V HA -0.195 3.925 4.120 0.000 0.000 0.247 221 V C 2.919 179.096 176.094 0.137 0.000 1.050 221 V CA 1.672 64.052 62.300 0.133 0.000 1.010 221 V CB -0.751 31.070 31.823 -0.003 0.000 0.637 221 V HN 0.333 nan 8.190 nan 0.000 0.444 222 L N -0.615 120.671 121.223 0.104 0.000 1.997 222 L HA -0.271 4.069 4.340 0.000 0.000 0.216 222 L C 2.554 179.480 176.870 0.093 0.000 1.074 222 L CA 2.011 56.900 54.840 0.081 0.000 0.763 222 L CB -0.759 41.332 42.059 0.054 0.000 0.890 222 L HN 0.379 nan 8.230 nan 0.000 0.434 223 L N -0.022 121.266 121.223 0.109 0.000 2.012 223 L HA -0.202 4.138 4.340 0.000 0.000 0.210 223 L C 2.642 179.577 176.870 0.108 0.000 1.073 223 L CA 2.017 56.915 54.840 0.097 0.000 0.748 223 L CB -0.526 41.591 42.059 0.097 0.000 0.891 223 L HN 0.164 nan 8.230 nan 0.000 0.431 224 A N -0.861 122.056 122.820 0.161 0.000 1.877 224 A HA -0.163 4.158 4.320 0.000 0.000 0.216 224 A C 2.270 179.927 177.584 0.121 0.000 1.186 224 A CA 2.088 54.225 52.037 0.167 0.000 0.620 224 A CB -1.251 17.932 19.000 0.303 0.000 0.822 224 A HN 0.325 nan 8.150 nan 0.000 0.443 225 V N 0.105 120.091 119.914 0.120 0.000 2.332 225 V HA -0.301 3.819 4.120 0.000 0.000 0.248 225 V C 2.618 178.761 176.094 0.082 0.000 1.055 225 V CA 2.377 64.737 62.300 0.099 0.000 1.038 225 V CB -0.815 31.061 31.823 0.089 0.000 0.651 225 V HN 0.538 nan 8.190 nan 0.000 0.450 226 R N -0.672 119.871 120.500 0.072 0.000 2.189 226 R HA -0.019 4.321 4.340 0.000 0.000 0.223 226 R C 2.154 178.482 176.300 0.047 0.000 1.092 226 R CA 0.931 57.065 56.100 0.057 0.000 0.989 226 R CB -0.105 30.226 30.300 0.051 0.000 0.876 226 R HN 0.453 nan 8.270 nan 0.000 0.457 227 R N -0.546 119.981 120.500 0.045 0.000 2.419 227 R HA 0.191 4.531 4.340 0.000 0.000 0.235 227 R C 1.860 178.160 176.300 0.000 0.000 0.899 227 R CA -0.084 56.031 56.100 0.025 0.000 1.048 227 R CB 0.257 30.573 30.300 0.028 0.000 1.182 227 R HN 0.164 nan 8.270 nan 0.000 0.544 228 I N 1.433 122.005 120.570 0.003 0.000 2.423 228 I HA -0.270 3.900 4.170 0.000 0.000 0.254 228 I C 2.055 178.075 176.117 -0.163 0.000 1.151 228 I CA 1.292 62.564 61.300 -0.047 0.000 1.421 228 I CB 0.023 38.017 38.000 -0.010 0.000 1.079 228 I HN 0.122 nan 8.210 nan 0.000 0.431 229 A N 0.294 123.016 122.820 -0.164 0.000 2.019 229 A HA -0.232 4.088 4.320 0.000 0.000 0.219 229 A C 1.994 179.501 177.584 -0.128 0.000 1.164 229 A CA 1.643 53.544 52.037 -0.227 0.000 0.644 229 A CB -0.584 18.383 19.000 -0.055 0.000 0.805 229 A HN 0.611 nan 8.150 nan 0.000 0.449 230 E N -0.758 119.399 120.200 -0.071 0.000 2.409 230 E HA -0.070 4.280 4.350 0.000 0.000 0.198 230 E C 0.199 176.774 176.600 -0.042 0.000 1.024 230 E CA 0.462 56.840 56.400 -0.036 0.000 0.861 230 E CB 0.005 29.697 29.700 -0.013 0.000 0.788 230 E HN 0.446 nan 8.360 nan 0.000 0.521 231 R N 1.082 121.542 120.500 -0.067 0.000 2.467 231 R HA 0.255 4.595 4.340 0.000 0.000 0.299 231 R C -2.708 173.552 176.300 -0.066 0.000 1.120 231 R CA -1.931 54.136 56.100 -0.055 0.000 0.940 231 R CB 1.566 31.836 30.300 -0.050 0.000 1.161 231 R HN -0.078 nan 8.270 nan 0.000 0.506 232 P HA 0.190 nan 4.420 nan 0.000 0.275 232 P C 0.437 177.726 177.300 -0.017 0.000 1.228 232 P CA 0.304 63.386 63.100 -0.030 0.000 0.786 232 P CB 1.050 32.745 31.700 -0.008 0.000 0.927 233 G N 1.143 109.944 108.800 0.002 0.000 2.698 233 G HA2 -0.205 3.755 3.960 0.000 0.000 0.233 233 G HA3 -0.205 3.755 3.960 0.000 0.000 0.233 233 G C -1.025 173.876 174.900 0.003 0.000 1.352 233 G CA -0.476 44.632 45.100 0.013 0.000 0.879 233 G HN 0.701 nan 8.290 nan 0.000 0.567 234 L N 0.687 121.912 121.223 0.003 0.000 2.367 234 L HA 0.659 4.999 4.340 0.000 0.000 0.275 234 L C 0.787 177.642 176.870 -0.025 0.000 1.129 234 L CA 0.580 55.419 54.840 -0.003 0.000 0.839 234 L CB 0.867 42.930 42.059 0.007 0.000 1.133 234 L HN 0.795 nan 8.230 nan 0.000 0.453 235 T N 4.499 119.035 114.554 -0.031 0.000 2.829 235 T HA 0.603 4.953 4.350 0.000 0.000 0.280 235 T C -0.813 173.851 174.700 -0.060 0.000 0.999 235 T CA -0.459 61.610 62.100 -0.052 0.000 0.983 235 T CB 1.637 70.473 68.868 -0.053 0.000 0.968 235 T HN 0.350 nan 8.240 nan 0.000 0.446 236 V N 2.520 122.376 119.914 -0.096 0.000 2.384 236 V HA 0.830 4.950 4.120 0.000 0.000 0.287 236 V C 0.562 176.578 176.094 -0.130 0.000 1.020 236 V CA -0.240 61.991 62.300 -0.115 0.000 0.850 236 V CB 0.687 32.373 31.823 -0.228 0.000 0.987 236 V HN 1.325 nan 8.190 nan 0.000 0.436 237 G N 3.452 112.169 108.800 -0.138 0.000 2.777 237 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 237 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 237 G C -0.185 174.596 174.900 -0.198 0.000 1.177 237 G CA -0.165 44.828 45.100 -0.178 0.000 0.775 237 G HN 0.870 nan 8.290 nan 0.000 0.613 238 L N 1.254 122.319 121.223 -0.264 0.000 2.291 238 L HA 0.070 4.410 4.340 0.000 0.000 0.214 238 L C 2.911 179.679 176.870 -0.170 0.000 1.120 238 L CA 2.520 57.226 54.840 -0.224 0.000 0.799 238 L CB -0.346 41.549 42.059 -0.275 0.000 0.925 238 L HN 0.849 nan 8.230 nan 0.000 0.446 239 E N -0.301 119.785 120.200 -0.191 0.000 2.160 239 E HA -0.199 4.151 4.350 0.000 0.000 0.195 239 E C -0.669 175.803 176.600 -0.213 0.000 0.991 239 E CA 1.256 57.515 56.400 -0.234 0.000 0.810 239 E CB -2.142 27.367 29.700 -0.318 0.000 0.742 239 E HN 0.378 nan 8.360 nan 0.000 0.466 240 P HA -0.077 nan 4.420 nan 0.000 0.218 240 P C 1.644 178.882 177.300 -0.103 0.000 1.148 240 P CA 1.043 64.064 63.100 -0.132 0.000 0.822 240 P CB -0.159 31.479 31.700 -0.104 0.000 0.784 241 L N -1.587 119.585 121.223 -0.085 0.000 2.478 241 L HA -0.010 4.331 4.340 0.000 0.000 0.223 241 L C 1.688 178.536 176.870 -0.038 0.000 1.140 241 L CA 0.450 55.263 54.840 -0.046 0.000 0.842 241 L CB -0.591 41.454 42.059 -0.023 0.000 0.953 241 L HN -0.034 nan 8.230 nan 0.000 0.452 242 L N -0.643 120.536 121.223 -0.072 0.000 2.660 242 L HA 0.027 4.367 4.340 0.000 0.000 0.238 242 L C 0.076 176.923 176.870 -0.039 0.000 1.161 242 L CA -0.219 54.586 54.840 -0.058 0.000 0.937 242 L CB -0.658 41.339 42.059 -0.103 0.000 1.122 242 L HN 0.148 nan 8.230 nan 0.000 0.435 243 D N 1.878 122.256 120.400 -0.036 0.000 2.980 243 D HA -0.200 4.440 4.640 0.000 0.000 0.218 243 D C -0.367 175.940 176.300 0.011 0.000 1.225 243 D CA 0.852 54.855 54.000 0.006 0.000 0.804 243 D CB -0.472 40.390 40.800 0.103 0.000 0.906 243 D HN 0.214 nan 8.370 nan 0.000 0.396 244 L N 3.217 124.360 121.223 -0.132 0.000 2.353 244 L HA 0.312 4.652 4.340 0.000 0.000 0.269 244 L C 0.865 177.653 176.870 -0.136 0.000 1.085 244 L CA -0.669 54.128 54.840 -0.072 0.000 0.938 244 L CB 0.663 42.677 42.059 -0.076 0.000 1.312 244 L HN 0.182 nan 8.230 nan 0.000 0.429 245 H N 0.000 119.089 119.070 0.032 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.066 56.048 0.029 0.000 1.023 245 H CB 0.000 29.773 29.762 0.019 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496