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 2cuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTRTLP GKALDRLRER GLEVEVHRGL FLPKAELLKR VEGAVGLIPT DATA SEQUENCE VEDRIDAEVM DRAKGLKVIA CYSVGVDHVD LEAARERGIR VTHTPGVLTE DATA SEQUENCE ATADLTLALL LAVARRVVEG AAYARDGLWK AWHPELLLGL DLQGLTLGLV DATA SEQUENCE GMGRIGQAVA KRALAFGMRV VYHARTPKPL PYPFLSLEEL LKEADVVSLH DATA SEQUENCE TPLTPETHRL LNRERLFAMK RGAILLNTAR GALVDTEALV EALRGHLFGA DATA SEQUENCE GLDVTDPEPL PPGHPLYALP NAVITPHIGS AGRTTRERMA EVAVENLLAV DATA SEQUENCE LEGREPPNPV V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 R N 1.972 122.477 120.500 0.008 0.000 2.589 2 R HA 0.895 5.235 4.340 -0.000 0.000 0.293 2 R C -1.741 174.565 176.300 0.010 0.000 0.963 2 R CA -0.589 55.516 56.100 0.008 0.000 0.905 2 R CB 1.873 32.178 30.300 0.009 0.000 1.144 2 R HN 0.569 nan 8.270 nan 0.000 0.459 3 V N 5.191 125.111 119.914 0.010 0.000 2.495 3 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 3 V C -0.895 175.207 176.094 0.012 0.000 1.031 3 V CA -0.929 61.378 62.300 0.012 0.000 0.871 3 V CB 1.614 33.444 31.823 0.011 0.000 0.988 3 V HN 0.606 nan 8.190 nan 0.000 0.432 4 L N 6.496 127.728 121.223 0.014 0.000 2.287 4 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 4 L C -0.548 176.331 176.870 0.015 0.000 1.022 4 L CA 0.046 54.895 54.840 0.016 0.000 0.814 4 L CB 1.657 43.724 42.059 0.014 0.000 1.217 4 L HN 0.446 nan 8.230 nan 0.000 0.420 5 V N 4.302 124.224 119.914 0.014 0.000 2.334 5 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 5 V C 1.284 177.390 176.094 0.020 0.000 1.016 5 V CA 0.096 62.396 62.300 -0.001 0.000 0.832 5 V CB 1.021 32.826 31.823 -0.031 0.000 0.999 5 V HN 0.912 nan 8.190 nan 0.000 0.439 6 T N 1.695 116.259 114.554 0.017 0.000 3.025 6 T HA 0.044 4.393 4.350 -0.000 0.000 0.270 6 T C 0.775 175.525 174.700 0.085 0.000 1.126 6 T CA 0.749 62.868 62.100 0.031 0.000 1.105 6 T CB 0.094 68.967 68.868 0.009 0.000 0.884 6 T HN 0.469 nan 8.240 nan 0.000 0.522 7 R N 1.095 121.605 120.500 0.018 0.000 2.739 7 R HA 0.393 4.733 4.340 -0.000 0.000 0.271 7 R C -0.595 175.653 176.300 -0.087 0.000 1.010 7 R CA -0.459 55.635 56.100 -0.011 0.000 0.897 7 R CB 1.054 31.325 30.300 -0.050 0.000 1.236 7 R HN 0.408 nan 8.270 nan 0.000 0.466 8 T N -0.264 114.236 114.554 -0.090 0.000 2.919 8 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 8 T C 0.615 175.224 174.700 -0.151 0.000 1.031 8 T CA -0.448 61.589 62.100 -0.106 0.000 1.127 8 T CB 0.469 69.284 68.868 -0.088 0.000 0.952 8 T HN 0.304 nan 8.240 nan 0.000 0.540 9 L N 3.482 124.608 121.223 -0.161 0.000 2.333 9 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 9 L C -1.835 174.981 176.870 -0.091 0.000 1.010 9 L CA -2.481 52.241 54.840 -0.196 0.000 0.818 9 L CB 1.794 43.680 42.059 -0.289 0.000 1.306 9 L HN 0.590 nan 8.230 nan 0.000 0.430 10 P HA 0.411 nan 4.420 nan 0.000 0.278 10 P C -0.017 177.283 177.300 0.001 0.000 1.238 10 P CA 0.209 63.303 63.100 -0.010 0.000 0.794 10 P CB 1.521 33.231 31.700 0.017 0.000 0.955 11 G N 2.137 110.937 108.800 -0.001 0.000 2.728 11 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.294 11 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.294 11 G C -0.321 174.577 174.900 -0.003 0.000 1.342 11 G CA -0.420 44.683 45.100 0.004 0.000 0.866 11 G HN 0.589 nan 8.290 nan 0.000 0.534 12 K N 0.406 120.807 120.400 0.001 0.000 2.618 12 K HA 0.503 4.823 4.320 -0.000 0.000 0.207 12 K C 2.018 178.619 176.600 0.001 0.000 1.058 12 K CA 0.434 56.720 56.287 -0.003 0.000 1.086 12 K CB 0.564 33.063 32.500 -0.002 0.000 0.827 12 K HN 0.760 nan 8.250 nan 0.000 0.481 13 A N 1.012 123.836 122.820 0.007 0.000 1.978 13 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 13 A C 1.909 179.497 177.584 0.008 0.000 1.170 13 A CA 1.277 53.322 52.037 0.014 0.000 0.636 13 A CB -0.406 18.612 19.000 0.029 0.000 0.810 13 A HN 0.321 nan 8.150 nan 0.000 0.448 14 L N -0.638 120.583 121.223 -0.002 0.000 2.191 14 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 14 L C 1.787 178.656 176.870 -0.002 0.000 1.103 14 L CA 1.079 55.916 54.840 -0.006 0.000 0.769 14 L CB -0.649 41.399 42.059 -0.018 0.000 0.908 14 L HN 0.276 nan 8.230 nan 0.000 0.438 15 D N -0.021 120.378 120.400 -0.002 0.000 2.228 15 D HA -0.218 4.422 4.640 -0.000 0.000 0.203 15 D C 2.187 178.488 176.300 0.002 0.000 0.988 15 D CA 0.903 54.902 54.000 -0.001 0.000 0.864 15 D CB -0.100 40.699 40.800 -0.001 0.000 0.928 15 D HN 0.225 nan 8.370 nan 0.000 0.469 16 R N 0.232 120.735 120.500 0.004 0.000 2.081 16 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 16 R C 2.315 178.619 176.300 0.006 0.000 1.131 16 R CA 0.763 56.867 56.100 0.006 0.000 0.960 16 R CB -0.209 30.097 30.300 0.009 0.000 0.856 16 R HN 0.201 nan 8.270 nan 0.000 0.436 17 L N 0.092 121.319 121.223 0.006 0.000 2.046 17 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 17 L C 2.690 179.562 176.870 0.005 0.000 1.077 17 L CA 1.461 56.305 54.840 0.006 0.000 0.747 17 L CB -0.448 41.615 42.059 0.006 0.000 0.896 17 L HN 0.226 nan 8.230 nan 0.000 0.432 18 R N 0.150 120.651 120.500 0.003 0.000 2.081 18 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 18 R C 2.102 178.404 176.300 0.002 0.000 1.131 18 R CA 1.338 57.439 56.100 0.002 0.000 0.960 18 R CB -0.320 29.980 30.300 -0.000 0.000 0.856 18 R HN 0.395 nan 8.270 nan 0.000 0.436 19 E N 0.170 120.372 120.200 0.003 0.000 2.267 19 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 19 E C 1.407 178.009 176.600 0.003 0.000 0.998 19 E CA 0.779 57.181 56.400 0.003 0.000 0.830 19 E CB 0.215 29.917 29.700 0.003 0.000 0.751 19 E HN 0.090 nan 8.360 nan 0.000 0.491 20 R N -0.819 119.683 120.500 0.004 0.000 2.356 20 R HA 0.106 4.446 4.340 -0.000 0.000 0.234 20 R C 0.977 177.279 176.300 0.005 0.000 0.929 20 R CA 0.686 56.788 56.100 0.005 0.000 1.084 20 R CB 0.632 30.935 30.300 0.006 0.000 1.105 20 R HN 0.291 nan 8.270 nan 0.000 0.515 21 G N 1.034 109.836 108.800 0.004 0.000 2.179 21 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.260 21 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.260 21 G C 0.186 175.088 174.900 0.004 0.000 0.977 21 G CA -0.018 45.084 45.100 0.004 0.000 0.641 21 G HN 0.257 nan 8.290 nan 0.000 0.533 22 L N 0.741 121.966 121.223 0.005 0.000 2.397 22 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 22 L C 0.790 177.663 176.870 0.005 0.000 1.148 22 L CA -0.323 54.520 54.840 0.005 0.000 0.825 22 L CB 0.799 42.861 42.059 0.007 0.000 1.117 22 L HN 0.111 nan 8.230 nan 0.000 0.456 23 E N 2.238 122.441 120.200 0.005 0.000 2.130 23 E HA 0.238 4.588 4.350 -0.000 0.000 0.284 23 E C -1.154 175.449 176.600 0.006 0.000 1.018 23 E CA -0.417 55.986 56.400 0.005 0.000 0.817 23 E CB 1.637 31.340 29.700 0.006 0.000 1.078 23 E HN 0.249 nan 8.360 nan 0.000 0.396 24 V N 4.339 124.255 119.914 0.004 0.000 2.350 24 V HA 0.160 4.279 4.120 -0.000 0.000 0.276 24 V C 0.185 176.282 176.094 0.005 0.000 1.028 24 V CA -0.460 61.842 62.300 0.003 0.000 0.860 24 V CB 1.256 33.078 31.823 -0.001 0.000 0.990 24 V HN 0.609 nan 8.190 nan 0.000 0.453 25 E N 4.172 124.378 120.200 0.010 0.000 2.081 25 E HA 0.513 4.863 4.350 -0.000 0.000 0.276 25 E C -1.405 175.209 176.600 0.024 0.000 0.950 25 E CA -0.414 55.997 56.400 0.018 0.000 0.776 25 E CB 1.612 31.327 29.700 0.025 0.000 1.094 25 E HN 0.524 nan 8.360 nan 0.000 0.402 26 V N 4.725 124.650 119.914 0.018 0.000 2.384 26 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 26 V C -0.309 175.807 176.094 0.037 0.000 1.020 26 V CA -0.838 61.472 62.300 0.017 0.000 0.850 26 V CB 1.021 32.833 31.823 -0.018 0.000 0.987 26 V HN 0.677 nan 8.190 nan 0.000 0.436 27 H N 5.596 124.650 119.070 -0.027 0.000 2.742 27 H HA 0.439 4.995 4.556 -0.000 0.000 0.302 27 H C 0.327 175.639 175.328 -0.025 0.000 1.069 27 H CA -0.010 56.028 56.048 -0.017 0.000 1.446 27 H CB 0.429 30.186 29.762 -0.009 0.000 1.462 27 H HN 0.572 nan 8.280 nan 0.000 0.499 28 R N 3.493 123.655 120.500 -0.563 0.000 2.457 28 R HA 0.564 4.903 4.340 -0.000 0.000 0.284 28 R C -0.097 175.907 176.300 -0.493 0.000 1.024 28 R CA -0.044 55.820 56.100 -0.392 0.000 1.025 28 R CB 1.442 31.602 30.300 -0.232 0.000 1.063 28 R HN 0.998 nan 8.270 nan 0.000 0.493 29 G N 0.502 109.162 108.800 -0.234 0.000 2.479 29 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 29 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 29 G C -0.515 174.321 174.900 -0.107 0.000 1.295 29 G CA -0.913 44.104 45.100 -0.138 0.000 0.922 29 G HN 0.419 nan 8.290 nan 0.000 0.582 30 L N -0.563 120.566 121.223 -0.156 0.000 2.446 30 L HA 0.548 4.888 4.340 -0.000 0.000 0.219 30 L C 0.384 176.901 176.870 -0.589 0.000 1.116 30 L CA 0.991 55.585 54.840 -0.410 0.000 0.844 30 L CB -0.350 41.342 42.059 -0.612 0.000 0.970 30 L HN 0.413 nan 8.230 nan 0.000 0.457 31 F N -1.405 118.604 119.950 0.099 0.000 2.577 31 F HA 0.569 5.096 4.527 -0.000 0.000 0.318 31 F C -0.444 175.459 175.800 0.171 0.000 1.065 31 F CA -1.057 57.005 58.000 0.103 0.000 0.929 31 F CB 1.617 40.658 39.000 0.068 0.000 1.237 31 F HN -0.448 nan 8.300 nan 0.000 0.468 32 L N 4.260 125.634 121.223 0.251 0.000 2.514 32 L HA 0.576 4.916 4.340 -0.000 0.000 0.257 32 L C -2.716 174.162 176.870 0.012 0.000 1.101 32 L CA -1.804 53.033 54.840 -0.006 0.000 0.911 32 L CB 0.547 42.472 42.059 -0.224 0.000 1.162 32 L HN 0.247 nan 8.230 nan 0.000 0.477 33 P HA 0.065 nan 4.420 nan 0.000 0.264 33 P C 0.565 177.859 177.300 -0.009 0.000 1.183 33 P CA 0.070 63.179 63.100 0.015 0.000 0.763 33 P CB 0.707 32.413 31.700 0.010 0.000 0.807 34 K N 2.927 123.327 120.400 0.001 0.000 2.160 34 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 34 K C 1.686 178.280 176.600 -0.010 0.000 1.047 34 K CA 1.679 57.964 56.287 -0.003 0.000 0.930 34 K CB -0.400 32.104 32.500 0.006 0.000 0.720 34 K HN 0.517 nan 8.250 nan 0.000 0.450 35 A N 1.086 123.902 122.820 -0.008 0.000 1.902 35 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 35 A C 1.981 179.558 177.584 -0.012 0.000 1.181 35 A CA 1.814 53.847 52.037 -0.007 0.000 0.623 35 A CB -0.499 18.499 19.000 -0.003 0.000 0.818 35 A HN 0.595 nan 8.150 nan 0.000 0.443 36 E N -0.732 119.456 120.200 -0.020 0.000 2.208 36 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 36 E C 1.823 178.390 176.600 -0.056 0.000 0.988 36 E CA 0.865 57.246 56.400 -0.031 0.000 0.828 36 E CB -0.130 29.550 29.700 -0.035 0.000 0.763 36 E HN 0.448 nan 8.360 nan 0.000 0.478 37 L N 0.804 121.988 121.223 -0.065 0.000 2.027 37 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 37 L C 2.009 178.861 176.870 -0.030 0.000 1.074 37 L CA 1.547 56.350 54.840 -0.062 0.000 0.745 37 L CB -0.421 41.609 42.059 -0.048 0.000 0.898 37 L HN 0.216 nan 8.230 nan 0.000 0.433 38 L N -0.254 120.958 121.223 -0.018 0.000 2.079 38 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 38 L C 2.670 179.536 176.870 -0.006 0.000 1.081 38 L CA 1.820 56.655 54.840 -0.008 0.000 0.752 38 L CB -0.716 41.340 42.059 -0.004 0.000 0.896 38 L HN 0.373 nan 8.230 nan 0.000 0.433 39 K N 0.299 120.694 120.400 -0.007 0.000 2.057 39 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 39 K C 2.282 178.882 176.600 -0.000 0.000 1.050 39 K CA 1.078 57.364 56.287 -0.002 0.000 0.935 39 K CB 0.087 32.588 32.500 0.001 0.000 0.715 39 K HN 0.211 nan 8.250 nan 0.000 0.439 40 R N 0.157 120.654 120.500 -0.005 0.000 2.153 40 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 40 R C 2.209 178.509 176.300 0.000 0.000 1.072 40 R CA 0.647 56.747 56.100 -0.000 0.000 0.990 40 R CB -0.028 30.267 30.300 -0.009 0.000 0.889 40 R HN 0.109 nan 8.270 nan 0.000 0.452 41 V N 2.373 122.284 119.914 -0.003 0.000 2.591 41 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 41 V C 0.528 176.624 176.094 0.003 0.000 1.053 41 V CA 0.706 63.007 62.300 0.000 0.000 1.068 41 V CB -0.211 31.612 31.823 -0.000 0.000 0.689 41 V HN 0.345 nan 8.190 nan 0.000 0.462 42 E N 0.181 120.382 120.200 0.003 0.000 2.417 42 E HA 0.353 4.703 4.350 -0.000 0.000 0.261 42 E C 0.922 177.525 176.600 0.005 0.000 1.000 42 E CA 0.478 56.880 56.400 0.004 0.000 0.919 42 E CB 0.337 30.039 29.700 0.003 0.000 0.955 42 E HN 0.424 nan 8.360 nan 0.000 0.455 43 G N 2.081 110.884 108.800 0.005 0.000 2.213 43 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 43 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 43 G C 0.320 175.224 174.900 0.006 0.000 0.991 43 G CA -0.163 44.940 45.100 0.006 0.000 0.629 43 G HN 1.010 nan 8.290 nan 0.000 0.517 44 A N -0.125 122.699 122.820 0.007 0.000 2.363 44 A HA 0.755 5.075 4.320 -0.000 0.000 0.270 44 A C 1.356 178.945 177.584 0.008 0.000 1.121 44 A CA 0.637 52.679 52.037 0.008 0.000 0.800 44 A CB 1.604 20.610 19.000 0.009 0.000 1.052 44 A HN 1.291 nan 8.150 nan 0.000 0.493 45 V N 2.475 122.394 119.914 0.009 0.000 3.174 45 V HA 0.352 4.472 4.120 -0.000 0.000 0.254 45 V C 1.001 177.102 176.094 0.011 0.000 1.120 45 V CA 1.601 63.906 62.300 0.009 0.000 1.114 45 V CB -0.143 31.686 31.823 0.009 0.000 0.756 45 V HN 1.082 nan 8.190 nan 0.000 0.467 46 G N -0.011 108.797 108.800 0.013 0.000 2.571 46 G HA2 0.612 4.572 3.960 -0.000 0.000 0.304 46 G HA3 0.612 4.572 3.960 -0.000 0.000 0.304 46 G C -2.100 172.811 174.900 0.019 0.000 1.314 46 G CA -0.502 44.608 45.100 0.017 0.000 0.975 46 G HN 0.192 nan 8.290 nan 0.000 0.485 47 L N 1.184 122.422 121.223 0.025 0.000 2.464 47 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 47 L C -1.218 175.679 176.870 0.045 0.000 0.965 47 L CA -0.687 54.171 54.840 0.030 0.000 0.833 47 L CB 1.921 43.997 42.059 0.028 0.000 1.296 47 L HN 0.470 nan 8.230 nan 0.000 0.405 48 I N 7.528 128.126 120.570 0.046 0.000 2.502 48 I HA 0.415 4.585 4.170 -0.000 0.000 0.276 48 I C -2.330 173.832 176.117 0.075 0.000 1.057 48 I CA -1.342 60.000 61.300 0.069 0.000 1.163 48 I CB 1.475 39.503 38.000 0.047 0.000 1.288 48 I HN 0.472 nan 8.210 nan 0.000 0.479 49 P HA 0.453 nan 4.420 nan 0.000 0.287 49 P C -0.554 176.851 177.300 0.174 0.000 1.296 49 P CA -0.240 62.938 63.100 0.130 0.000 0.811 49 P CB 1.896 33.693 31.700 0.162 0.000 1.211 50 T N -4.179 110.441 114.554 0.110 0.000 2.883 50 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 50 T C 1.309 175.866 174.700 -0.239 0.000 1.041 50 T CA -0.374 61.755 62.100 0.048 0.000 1.007 50 T CB 0.396 69.291 68.868 0.046 0.000 1.220 50 T HN 0.226 nan 8.240 nan 0.000 0.552 51 V N -1.144 118.548 119.914 -0.371 0.000 2.867 51 V HA 0.010 4.130 4.120 -0.000 0.000 0.260 51 V C 1.696 177.587 176.094 -0.339 0.000 1.099 51 V CA 1.238 63.138 62.300 -0.667 0.000 1.122 51 V CB -1.108 30.549 31.823 -0.276 0.000 0.708 51 V HN 0.815 nan 8.190 nan 0.000 0.490 52 E N 0.714 120.822 120.200 -0.153 0.000 2.489 52 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 52 E C -0.201 176.400 176.600 0.002 0.000 1.057 52 E CA 0.190 56.566 56.400 -0.039 0.000 0.866 52 E CB 0.042 29.738 29.700 -0.007 0.000 0.916 52 E HN 0.745 nan 8.360 nan 0.000 0.500 53 D N 1.319 121.719 120.400 -0.001 0.000 2.303 53 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 53 D C -0.085 176.300 176.300 0.141 0.000 1.068 53 D CA -0.593 53.447 54.000 0.066 0.000 0.830 53 D CB 1.479 42.322 40.800 0.071 0.000 1.109 53 D HN -0.222 nan 8.370 nan 0.000 0.496 54 R N 2.876 123.439 120.500 0.104 0.000 2.272 54 R HA 0.157 4.497 4.340 -0.000 0.000 0.334 54 R C -0.561 175.788 176.300 0.082 0.000 1.117 54 R CA -0.390 55.775 56.100 0.108 0.000 0.966 54 R CB -0.334 30.008 30.300 0.069 0.000 1.049 54 R HN 0.332 nan 8.270 nan 0.000 0.477 55 I N 5.642 126.263 120.570 0.085 0.000 2.268 55 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 55 I C -0.035 176.088 176.117 0.010 0.000 1.125 55 I CA -0.741 60.583 61.300 0.039 0.000 1.236 55 I CB -0.405 37.612 38.000 0.029 0.000 1.469 55 I HN 0.589 nan 8.210 nan 0.000 0.512 56 D N 3.830 124.238 120.400 0.013 0.000 2.564 56 D HA 0.460 5.100 4.640 -0.000 0.000 0.273 56 D C 1.231 177.531 176.300 0.000 0.000 1.192 56 D CA -0.597 53.405 54.000 0.004 0.000 1.080 56 D CB 0.736 41.541 40.800 0.009 0.000 1.160 56 D HN 0.189 nan 8.370 nan 0.000 0.607 57 A N -0.680 122.138 122.820 -0.002 0.000 1.908 57 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 57 A C 1.990 179.574 177.584 -0.000 0.000 1.181 57 A CA 2.087 54.123 52.037 -0.003 0.000 0.627 57 A CB -1.132 17.866 19.000 -0.003 0.000 0.818 57 A HN 0.757 nan 8.150 nan 0.000 0.445 58 E N -0.216 119.985 120.200 0.002 0.000 2.038 58 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 58 E C 1.927 178.528 176.600 0.003 0.000 1.000 58 E CA 1.766 58.167 56.400 0.002 0.000 0.803 58 E CB -0.180 29.522 29.700 0.004 0.000 0.750 58 E HN 0.348 nan 8.360 nan 0.000 0.448 59 V N 1.027 120.943 119.914 0.004 0.000 2.332 59 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 59 V C 2.458 178.554 176.094 0.003 0.000 1.055 59 V CA 2.032 64.335 62.300 0.005 0.000 1.038 59 V CB -0.470 31.359 31.823 0.009 0.000 0.651 59 V HN 0.374 nan 8.190 nan 0.000 0.450 60 M N -0.424 119.177 119.600 0.002 0.000 2.086 60 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 60 M C 2.050 178.350 176.300 0.001 0.000 1.067 60 M CA 1.875 57.176 55.300 0.001 0.000 1.116 60 M CB -0.618 31.981 32.600 -0.002 0.000 1.348 60 M HN 0.344 nan 8.290 nan 0.000 0.407 61 D N -0.212 120.188 120.400 0.000 0.000 2.117 61 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 61 D C 2.106 178.407 176.300 0.001 0.000 0.987 61 D CA 0.952 54.952 54.000 0.000 0.000 0.829 61 D CB -0.388 40.412 40.800 0.000 0.000 0.961 61 D HN 0.194 nan 8.370 nan 0.000 0.460 62 R N 0.842 121.343 120.500 0.001 0.000 2.120 62 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 62 R C 0.828 177.129 176.300 0.002 0.000 1.123 62 R CA 0.495 56.596 56.100 0.002 0.000 0.975 62 R CB -0.320 29.981 30.300 0.001 0.000 0.866 62 R HN 0.011 nan 8.270 nan 0.000 0.446 63 A N 3.298 126.119 122.820 0.002 0.000 3.168 63 A HA 0.063 4.383 4.320 -0.000 0.000 0.260 63 A C -0.086 177.500 177.584 0.003 0.000 1.598 63 A CA -0.452 51.587 52.037 0.003 0.000 1.285 63 A CB -0.511 18.492 19.000 0.004 0.000 1.149 63 A HN 0.141 nan 8.150 nan 0.000 0.630 64 K N 0.681 121.083 120.400 0.003 0.000 2.319 64 K HA 0.232 4.552 4.320 -0.000 0.000 0.277 64 K C 0.644 177.246 176.600 0.003 0.000 1.111 64 K CA 0.742 57.031 56.287 0.002 0.000 1.093 64 K CB -0.519 31.983 32.500 0.002 0.000 0.910 64 K HN 1.117 nan 8.250 nan 0.000 0.452 65 G N 1.925 110.727 108.800 0.003 0.000 2.183 65 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.168 65 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.168 65 G C -0.370 174.532 174.900 0.005 0.000 1.008 65 G CA -0.355 44.747 45.100 0.004 0.000 0.677 65 G HN 0.561 nan 8.290 nan 0.000 0.498 66 L N 1.188 122.414 121.223 0.005 0.000 2.462 66 L HA 0.589 4.929 4.340 -0.000 0.000 0.272 66 L C 1.310 178.184 176.870 0.006 0.000 1.166 66 L CA 0.704 55.548 54.840 0.006 0.000 0.880 66 L CB 0.573 42.635 42.059 0.006 0.000 1.142 66 L HN 0.199 nan 8.230 nan 0.000 0.473 67 K N 3.515 123.920 120.400 0.007 0.000 2.313 67 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 67 K C -0.563 176.042 176.600 0.009 0.000 1.061 67 K CA 0.242 56.533 56.287 0.007 0.000 0.980 67 K CB 0.813 33.318 32.500 0.008 0.000 0.888 67 K HN 0.433 nan 8.250 nan 0.000 0.502 68 V N 1.343 121.264 119.914 0.012 0.000 2.932 68 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 68 V C -1.964 174.142 176.094 0.020 0.000 1.147 68 V CA -0.835 61.474 62.300 0.015 0.000 0.951 68 V CB 2.019 33.854 31.823 0.020 0.000 1.031 68 V HN 0.052 nan 8.190 nan 0.000 0.426 69 I N 6.304 126.886 120.570 0.020 0.000 2.428 69 I HA 0.562 4.732 4.170 -0.000 0.000 0.279 69 I C 0.454 176.597 176.117 0.044 0.000 1.040 69 I CA -0.485 60.831 61.300 0.028 0.000 1.171 69 I CB 1.608 39.614 38.000 0.011 0.000 1.312 69 I HN 0.749 nan 8.210 nan 0.000 0.470 70 A N 5.976 128.833 122.820 0.061 0.000 2.506 70 A HA 0.359 4.679 4.320 -0.000 0.000 0.320 70 A C 0.129 177.785 177.584 0.121 0.000 1.424 70 A CA -0.323 51.764 52.037 0.083 0.000 1.044 70 A CB -0.280 18.766 19.000 0.076 0.000 1.140 70 A HN 0.759 nan 8.150 nan 0.000 0.538 71 C N 1.557 120.938 119.300 0.134 0.000 2.634 71 C HA 0.041 4.501 4.460 -0.000 0.000 0.418 71 C C 0.699 175.815 174.990 0.210 0.000 1.373 71 C CA 0.310 59.441 59.018 0.188 0.000 1.756 71 C CB -1.151 26.700 27.740 0.186 0.000 2.589 71 C HN 0.737 nan 8.230 nan 0.000 0.602 72 Y N 4.316 124.672 120.300 0.094 0.000 2.767 72 Y HA 0.439 4.989 4.550 -0.000 0.000 0.354 72 Y C 0.657 176.589 175.900 0.053 0.000 1.292 72 Y CA 0.215 58.346 58.100 0.053 0.000 1.749 72 Y CB -0.765 37.712 38.460 0.029 0.000 1.841 72 Y HN 0.930 nan 8.280 nan 0.000 0.454 73 S N -0.032 115.628 115.700 -0.068 0.000 2.688 73 S HA 0.107 4.577 4.470 -0.000 0.000 0.269 73 S C -0.620 174.002 174.600 0.037 0.000 1.060 73 S CA -0.353 57.811 58.200 -0.060 0.000 0.844 73 S CB 0.478 63.710 63.200 0.053 0.000 1.095 73 S HN 0.260 nan 8.310 nan 0.000 0.466 74 V N 0.940 120.879 119.914 0.042 0.000 2.599 74 V HA 0.394 4.514 4.120 -0.000 0.000 0.245 74 V C 1.245 177.494 176.094 0.258 0.000 1.046 74 V CA 1.857 64.231 62.300 0.123 0.000 1.065 74 V CB -0.493 31.354 31.823 0.041 0.000 0.703 74 V HN 1.296 nan 8.190 nan 0.000 0.464 75 G N -0.394 108.510 108.800 0.174 0.000 2.503 75 G HA2 0.424 4.384 3.960 -0.000 0.000 0.257 75 G HA3 0.424 4.384 3.960 -0.000 0.000 0.257 75 G C 0.014 175.029 174.900 0.192 0.000 1.214 75 G CA 0.478 45.677 45.100 0.166 0.000 0.839 75 G HN 1.060 nan 8.290 nan 0.000 0.559 76 V N -1.500 118.465 119.914 0.084 0.000 3.070 76 V HA 0.259 4.379 4.120 -0.000 0.000 0.355 76 V C 0.377 176.390 176.094 -0.135 0.000 1.400 76 V CA -0.150 62.095 62.300 -0.093 0.000 1.170 76 V CB 0.203 31.935 31.823 -0.151 0.000 1.169 76 V HN 0.434 nan 8.190 nan 0.000 0.554 77 D N 1.739 122.169 120.400 0.051 0.000 2.350 77 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 77 D C 1.600 177.934 176.300 0.057 0.000 0.968 77 D CA 1.813 55.840 54.000 0.046 0.000 0.894 77 D CB -0.330 40.522 40.800 0.087 0.000 0.909 77 D HN 0.980 nan 8.370 nan 0.000 0.520 78 H N -1.903 117.181 119.070 0.024 0.000 2.539 78 H HA 0.357 4.913 4.556 -0.000 0.000 0.269 78 H C -0.280 175.060 175.328 0.020 0.000 0.980 78 H CA -0.317 55.746 56.048 0.026 0.000 1.152 78 H CB 0.125 29.910 29.762 0.038 0.000 1.407 78 H HN -0.103 nan 8.280 nan 0.000 0.564 79 V N 1.636 121.369 119.914 -0.303 0.000 2.444 79 V HA 0.043 4.163 4.120 -0.000 0.000 0.294 79 V C -0.269 175.756 176.094 -0.115 0.000 1.022 79 V CA -1.115 61.057 62.300 -0.214 0.000 0.850 79 V CB 1.728 33.373 31.823 -0.298 0.000 0.992 79 V HN 0.348 nan 8.190 nan 0.000 0.426 80 D N 4.507 124.869 120.400 -0.063 0.000 2.398 80 D HA 0.123 4.763 4.640 -0.000 0.000 0.250 80 D C 1.129 177.400 176.300 -0.049 0.000 1.287 80 D CA 0.194 54.168 54.000 -0.043 0.000 0.992 80 D CB 0.805 41.590 40.800 -0.025 0.000 1.071 80 D HN 0.495 nan 8.370 nan 0.000 0.514 81 L N 2.750 123.938 121.223 -0.058 0.000 2.046 81 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 81 L C 2.189 179.035 176.870 -0.039 0.000 1.077 81 L CA 0.809 55.615 54.840 -0.056 0.000 0.747 81 L CB -0.238 41.782 42.059 -0.064 0.000 0.896 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 E N 0.436 120.617 120.200 -0.032 0.000 2.150 82 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 82 E C 2.308 178.897 176.600 -0.019 0.000 0.985 82 E CA 1.291 57.677 56.400 -0.023 0.000 0.814 82 E CB -0.235 29.454 29.700 -0.019 0.000 0.752 82 E HN 0.463 nan 8.360 nan 0.000 0.466 83 A N 1.452 124.260 122.820 -0.020 0.000 1.902 83 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 83 A C 2.408 179.983 177.584 -0.015 0.000 1.181 83 A CA 1.941 53.968 52.037 -0.015 0.000 0.623 83 A CB -0.499 18.493 19.000 -0.014 0.000 0.818 83 A HN 0.265 nan 8.150 nan 0.000 0.443 84 A N -0.354 122.454 122.820 -0.020 0.000 1.898 84 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 84 A C 2.252 179.827 177.584 -0.016 0.000 1.181 84 A CA 1.601 53.627 52.037 -0.018 0.000 0.620 84 A CB -0.517 18.468 19.000 -0.025 0.000 0.819 84 A HN 0.540 nan 8.150 nan 0.000 0.442 85 R N 0.080 120.569 120.500 -0.018 0.000 2.080 85 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 85 R C 1.848 178.141 176.300 -0.011 0.000 1.137 85 R CA 1.976 58.067 56.100 -0.015 0.000 0.943 85 R CB -0.353 29.936 30.300 -0.017 0.000 0.846 85 R HN 0.650 nan 8.270 nan 0.000 0.431 86 E N -0.435 119.759 120.200 -0.011 0.000 2.401 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 86 E C 1.390 177.986 176.600 -0.006 0.000 1.023 86 E CA 0.838 57.233 56.400 -0.008 0.000 0.859 86 E CB 0.119 29.814 29.700 -0.008 0.000 0.780 86 E HN 0.332 nan 8.360 nan 0.000 0.523 87 R N -0.843 119.653 120.500 -0.007 0.000 2.472 87 R HA 0.153 4.493 4.340 -0.000 0.000 0.279 87 R C 0.705 177.003 176.300 -0.004 0.000 0.953 87 R CA 0.373 56.470 56.100 -0.005 0.000 1.088 87 R CB 1.047 31.344 30.300 -0.005 0.000 1.197 87 R HN 0.137 nan 8.270 nan 0.000 0.536 88 G N 1.999 110.796 108.800 -0.005 0.000 2.198 88 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 88 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 88 G C 0.069 174.967 174.900 -0.003 0.000 1.025 88 G CA 0.114 45.212 45.100 -0.004 0.000 0.769 88 G HN 0.264 nan 8.290 nan 0.000 0.507 89 I N 0.553 121.120 120.570 -0.005 0.000 2.359 89 I HA 0.427 4.597 4.170 -0.000 0.000 0.294 89 I C 0.678 176.792 176.117 -0.005 0.000 0.987 89 I CA -1.149 60.149 61.300 -0.003 0.000 1.225 89 I CB 1.038 39.035 38.000 -0.005 0.000 1.366 89 I HN -0.076 nan 8.210 nan 0.000 0.466 90 R N 4.756 125.256 120.500 -0.001 0.000 2.490 90 R HA 0.580 4.920 4.340 -0.000 0.000 0.278 90 R C -0.821 175.478 176.300 -0.001 0.000 1.069 90 R CA -0.698 55.401 56.100 -0.000 0.000 1.080 90 R CB 1.253 31.557 30.300 0.007 0.000 1.030 90 R HN 0.331 nan 8.270 nan 0.000 0.491 91 V N 1.869 121.778 119.914 -0.008 0.000 2.577 91 V HA 0.457 4.577 4.120 -0.000 0.000 0.303 91 V C 0.134 176.228 176.094 -0.001 0.000 1.042 91 V CA -0.676 61.616 62.300 -0.013 0.000 0.872 91 V CB 1.993 33.789 31.823 -0.045 0.000 0.998 91 V HN 1.010 nan 8.190 nan 0.000 0.423 92 T N 0.873 115.449 114.554 0.038 0.000 2.907 92 T HA 0.865 5.215 4.350 -0.000 0.000 0.290 92 T C -0.629 174.180 174.700 0.182 0.000 1.066 92 T CA -0.659 61.504 62.100 0.104 0.000 1.012 92 T CB 2.262 71.192 68.868 0.102 0.000 1.184 92 T HN 0.989 nan 8.240 nan 0.000 0.522 93 H N -1.941 117.138 119.070 0.015 0.000 3.038 93 H HA 0.737 5.293 4.556 -0.000 0.000 0.289 93 H C -0.703 174.628 175.328 0.005 0.000 1.510 93 H CA -0.960 55.098 56.048 0.017 0.000 1.227 93 H CB 1.347 31.117 29.762 0.014 0.000 1.880 93 H HN 0.739 nan 8.280 nan 0.000 0.594 94 T N -0.289 114.160 114.554 -0.175 0.000 3.427 94 T HA 0.353 4.703 4.350 -0.000 0.000 0.306 94 T C -2.785 171.711 174.700 -0.340 0.000 1.733 94 T CA -1.676 60.278 62.100 -0.245 0.000 1.599 94 T CB 0.121 68.893 68.868 -0.160 0.000 0.964 94 T HN 0.425 nan 8.240 nan 0.000 0.701 95 P HA 0.414 nan 4.420 nan 0.000 0.275 95 P C 1.161 178.352 177.300 -0.182 0.000 1.228 95 P CA 0.725 63.607 63.100 -0.364 0.000 0.786 95 P CB 1.097 32.539 31.700 -0.430 0.000 0.927 96 G N 1.242 109.974 108.800 -0.112 0.000 2.640 96 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.226 96 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.226 96 G C 1.088 175.947 174.900 -0.069 0.000 1.222 96 G CA 0.316 45.371 45.100 -0.075 0.000 0.729 96 G HN 0.366 nan 8.290 nan 0.000 0.516 97 V N 1.752 121.615 119.914 -0.085 0.000 2.370 97 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 97 V C 2.503 178.557 176.094 -0.066 0.000 1.068 97 V CA 2.756 65.011 62.300 -0.075 0.000 1.061 97 V CB -0.576 31.192 31.823 -0.093 0.000 0.656 97 V HN 0.964 nan 8.190 nan 0.000 0.455 98 L N -2.766 118.413 121.223 -0.072 0.000 2.700 98 L HA 0.317 4.657 4.340 -0.000 0.000 0.234 98 L C 1.636 178.485 176.870 -0.035 0.000 1.156 98 L CA 0.632 55.438 54.840 -0.057 0.000 0.946 98 L CB -1.363 40.653 42.059 -0.071 0.000 1.216 98 L HN -0.011 nan 8.230 nan 0.000 0.493 99 T N -0.242 114.291 114.554 -0.035 0.000 2.614 99 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 99 T C 1.669 176.353 174.700 -0.027 0.000 1.055 99 T CA 1.986 64.068 62.100 -0.031 0.000 1.162 99 T CB -0.089 68.757 68.868 -0.035 0.000 0.863 99 T HN 0.399 nan 8.240 nan 0.000 0.414 100 E N 1.328 121.514 120.200 -0.024 0.000 2.085 100 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 100 E C 2.544 179.139 176.600 -0.008 0.000 0.994 100 E CA 1.244 57.634 56.400 -0.016 0.000 0.801 100 E CB -0.614 29.079 29.700 -0.012 0.000 0.743 100 E HN 0.519 nan 8.360 nan 0.000 0.453 101 A N 0.848 123.663 122.820 -0.009 0.000 1.902 101 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 101 A C 2.464 180.051 177.584 0.006 0.000 1.181 101 A CA 2.113 54.148 52.037 -0.002 0.000 0.623 101 A CB -0.873 18.121 19.000 -0.009 0.000 0.818 101 A HN 0.258 nan 8.150 nan 0.000 0.443 102 T N 0.262 114.820 114.554 0.007 0.000 2.821 102 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 102 T C 2.182 176.899 174.700 0.029 0.000 1.046 102 T CA 1.387 63.504 62.100 0.027 0.000 1.139 102 T CB -0.381 68.509 68.868 0.037 0.000 0.871 102 T HN 0.579 nan 8.240 nan 0.000 0.454 103 A N 1.896 124.716 122.820 0.000 0.000 1.930 103 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 103 A C 2.112 179.699 177.584 0.004 0.000 1.175 103 A CA 1.551 53.578 52.037 -0.016 0.000 0.627 103 A CB -0.574 18.400 19.000 -0.042 0.000 0.815 103 A HN 0.304 nan 8.150 nan 0.000 0.443 104 D N -0.426 119.981 120.400 0.011 0.000 2.097 104 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 104 D C 1.846 178.157 176.300 0.017 0.000 0.989 104 D CA 1.341 55.353 54.000 0.020 0.000 0.827 104 D CB -0.352 40.461 40.800 0.020 0.000 0.966 104 D HN 0.385 nan 8.370 nan 0.000 0.456 105 L N 0.435 121.670 121.223 0.020 0.000 2.156 105 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 105 L C 2.112 178.992 176.870 0.016 0.000 1.095 105 L CA 1.250 56.102 54.840 0.020 0.000 0.770 105 L CB -0.410 41.666 42.059 0.028 0.000 0.914 105 L HN -0.061 nan 8.230 nan 0.000 0.439 106 T N 0.075 114.648 114.554 0.031 0.000 2.684 106 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 106 T C 1.860 176.554 174.700 -0.010 0.000 1.036 106 T CA 1.582 63.705 62.100 0.038 0.000 1.148 106 T CB -0.250 68.683 68.868 0.107 0.000 0.863 106 T HN 0.148 nan 8.240 nan 0.000 0.436 107 L N 0.894 122.100 121.223 -0.028 0.000 2.083 107 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 107 L C 2.958 179.769 176.870 -0.098 0.000 1.083 107 L CA 1.742 56.526 54.840 -0.093 0.000 0.752 107 L CB -1.630 40.383 42.059 -0.076 0.000 0.899 107 L HN 0.274 nan 8.230 nan 0.000 0.433 108 A N -0.331 122.464 122.820 -0.042 0.000 1.933 108 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 108 A C 2.335 179.896 177.584 -0.037 0.000 1.175 108 A CA 1.347 53.367 52.037 -0.029 0.000 0.628 108 A CB -0.522 18.477 19.000 -0.002 0.000 0.814 108 A HN 0.401 nan 8.150 nan 0.000 0.444 109 L N -1.120 120.083 121.223 -0.033 0.000 2.109 109 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 109 L C 2.527 179.369 176.870 -0.047 0.000 1.086 109 L CA 0.934 55.755 54.840 -0.030 0.000 0.760 109 L CB -0.473 41.572 42.059 -0.023 0.000 0.910 109 L HN 0.487 nan 8.230 nan 0.000 0.437 110 L N 0.088 121.266 121.223 -0.075 0.000 2.017 110 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 110 L C 2.265 179.067 176.870 -0.112 0.000 1.073 110 L CA 1.857 56.635 54.840 -0.102 0.000 0.745 110 L CB -0.520 41.448 42.059 -0.152 0.000 0.894 110 L HN 0.102 nan 8.230 nan 0.000 0.432 111 L N -0.591 120.549 121.223 -0.139 0.000 2.093 111 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 111 L C 2.681 179.520 176.870 -0.052 0.000 1.085 111 L CA 1.006 55.775 54.840 -0.118 0.000 0.755 111 L CB -0.907 41.078 42.059 -0.125 0.000 0.904 111 L HN 0.394 nan 8.230 nan 0.000 0.435 112 A N -0.305 122.493 122.820 -0.037 0.000 1.902 112 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 112 A C 2.312 179.899 177.584 0.005 0.000 1.181 112 A CA 1.949 53.978 52.037 -0.014 0.000 0.623 112 A CB -0.716 18.278 19.000 -0.011 0.000 0.818 112 A HN 0.194 nan 8.150 nan 0.000 0.443 113 V N -0.491 119.433 119.914 0.016 0.000 2.302 113 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 113 V C 3.059 179.260 176.094 0.178 0.000 1.036 113 V CA 1.670 64.015 62.300 0.075 0.000 1.020 113 V CB -1.262 30.605 31.823 0.072 0.000 0.657 113 V HN 0.593 nan 8.190 nan 0.000 0.453 114 A N -0.030 122.834 122.820 0.074 0.000 1.917 114 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 114 A C 2.087 179.693 177.584 0.037 0.000 1.182 114 A CA 1.655 53.683 52.037 -0.014 0.000 0.633 114 A CB -0.303 18.617 19.000 -0.133 0.000 0.819 114 A HN 0.433 nan 8.150 nan 0.000 0.448 115 R N -1.361 119.152 120.500 0.021 0.000 2.507 115 R HA 0.220 4.560 4.340 -0.000 0.000 0.298 115 R C -0.331 175.973 176.300 0.007 0.000 0.999 115 R CA 0.011 56.117 56.100 0.010 0.000 1.082 115 R CB -0.160 30.131 30.300 -0.014 0.000 1.246 115 R HN 0.626 nan 8.270 nan 0.000 0.553 116 R N -0.073 120.447 120.500 0.034 0.000 3.333 116 R HA -0.142 4.197 4.340 -0.000 0.000 0.256 116 R C 0.926 177.203 176.300 -0.039 0.000 1.010 116 R CA 0.373 56.468 56.100 -0.007 0.000 0.680 116 R CB -2.430 27.851 30.300 -0.032 0.000 1.102 116 R HN -0.022 nan 8.270 nan 0.000 0.440 117 V N -0.591 119.308 119.914 -0.026 0.000 2.307 117 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 117 V C 2.258 178.336 176.094 -0.026 0.000 1.045 117 V CA 2.087 64.368 62.300 -0.032 0.000 1.024 117 V CB -0.167 31.645 31.823 -0.019 0.000 0.651 117 V HN 0.375 nan 8.190 nan 0.000 0.449 118 V N 0.004 119.911 119.914 -0.013 0.000 2.295 118 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 118 V C 2.463 178.556 176.094 -0.002 0.000 1.049 118 V CA 2.362 64.661 62.300 -0.001 0.000 1.024 118 V CB -0.590 31.238 31.823 0.007 0.000 0.648 118 V HN 0.657 nan 8.190 nan 0.000 0.447 119 E N 0.309 120.501 120.200 -0.013 0.000 2.058 119 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 119 E C 2.288 178.882 176.600 -0.009 0.000 0.997 119 E CA 1.471 57.863 56.400 -0.012 0.000 0.801 119 E CB -0.458 29.217 29.700 -0.042 0.000 0.746 119 E HN 0.586 nan 8.360 nan 0.000 0.450 120 G N 0.567 109.331 108.800 -0.060 0.000 2.422 120 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 120 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 120 G C 1.636 176.516 174.900 -0.034 0.000 1.146 120 G CA 0.922 45.961 45.100 -0.102 0.000 0.769 120 G HN 0.414 nan 8.290 nan 0.000 0.547 121 A N 1.097 123.904 122.820 -0.022 0.000 1.933 121 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 121 A C 2.788 180.397 177.584 0.042 0.000 1.175 121 A CA 2.179 54.216 52.037 0.000 0.000 0.628 121 A CB -0.677 18.325 19.000 0.004 0.000 0.814 121 A HN 0.737 nan 8.150 nan 0.000 0.444 122 A N -1.607 121.245 122.820 0.053 0.000 1.898 122 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 122 A C 2.107 179.751 177.584 0.100 0.000 1.181 122 A CA 1.513 53.589 52.037 0.065 0.000 0.620 122 A CB -0.815 18.219 19.000 0.056 0.000 0.819 122 A HN 0.700 nan 8.150 nan 0.000 0.442 123 Y N 0.688 120.974 120.300 -0.024 0.000 2.165 123 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 123 Y C 2.607 178.529 175.900 0.038 0.000 1.155 123 Y CA 1.659 59.751 58.100 -0.013 0.000 1.164 123 Y CB -0.337 38.085 38.460 -0.063 0.000 0.978 123 Y HN 0.318 nan 8.280 nan 0.000 0.513 124 A N 0.296 123.227 122.820 0.185 0.000 1.872 124 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 124 A C 2.347 180.029 177.584 0.164 0.000 1.187 124 A CA 1.449 53.617 52.037 0.218 0.000 0.614 124 A CB -0.790 18.291 19.000 0.137 0.000 0.826 124 A HN 0.510 nan 8.150 nan 0.000 0.442 125 R N -0.127 120.436 120.500 0.104 0.000 2.105 125 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 125 R C 0.510 176.837 176.300 0.045 0.000 1.135 125 R CA 1.826 57.970 56.100 0.074 0.000 0.967 125 R CB -0.268 30.064 30.300 0.054 0.000 0.861 125 R HN 0.413 nan 8.270 nan 0.000 0.442 126 D N -1.125 119.287 120.400 0.020 0.000 2.349 126 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 126 D C 0.902 177.182 176.300 -0.033 0.000 1.029 126 D CA 1.020 55.014 54.000 -0.009 0.000 0.879 126 D CB 0.492 41.280 40.800 -0.020 0.000 0.906 126 D HN 0.542 nan 8.370 nan 0.000 0.528 127 G N 0.898 109.685 108.800 -0.021 0.000 2.136 127 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.242 127 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.242 127 G C 0.970 175.808 174.900 -0.104 0.000 0.989 127 G CA 0.230 45.311 45.100 -0.031 0.000 0.682 127 G HN 0.422 nan 8.290 nan 0.000 0.522 128 L N -1.399 119.670 121.223 -0.257 0.000 2.492 128 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 128 L C 1.594 178.151 176.870 -0.523 0.000 1.132 128 L CA -0.197 54.356 54.840 -0.478 0.000 0.850 128 L CB 0.011 41.597 42.059 -0.789 0.000 0.966 128 L HN 0.360 nan 8.230 nan 0.000 0.454 129 W N 2.494 123.486 121.300 -0.513 0.000 2.529 129 W HA 0.113 4.773 4.660 -0.000 0.000 0.319 129 W C 0.797 177.315 176.519 -0.002 0.000 1.362 129 W CA -0.596 56.697 57.345 -0.087 0.000 1.348 129 W CB 0.464 29.980 29.460 0.094 0.000 1.403 129 W HN -0.111 nan 8.180 nan 0.000 0.519 130 K N 4.161 124.698 120.400 0.229 0.000 2.399 130 K HA 0.469 4.789 4.320 -0.000 0.000 0.196 130 K C 0.104 176.729 176.600 0.041 0.000 1.117 130 K CA 0.512 56.824 56.287 0.042 0.000 0.965 130 K CB 0.608 33.147 32.500 0.066 0.000 0.983 130 K HN 0.343 nan 8.250 nan 0.000 0.531 131 A N 0.186 123.151 122.820 0.241 0.000 2.544 131 A HA 0.395 4.715 4.320 -0.000 0.000 0.291 131 A C -2.133 175.755 177.584 0.507 0.000 1.055 131 A CA -0.905 51.305 52.037 0.288 0.000 0.651 131 A CB -0.018 19.120 19.000 0.230 0.000 1.296 131 A HN 0.198 nan 8.150 nan 0.000 0.431 132 W N 1.821 123.301 121.300 0.301 0.000 2.218 132 W HA 0.622 5.282 4.660 -0.000 0.000 0.326 132 W C -0.125 176.541 176.519 0.245 0.000 1.276 132 W CA 0.987 58.499 57.345 0.278 0.000 1.210 132 W CB 0.488 30.064 29.460 0.192 0.000 1.143 132 W HN 0.791 nan 8.180 nan 0.000 0.563 133 H N 6.219 125.014 119.070 -0.459 0.000 3.029 133 H HA 0.203 4.759 4.556 -0.000 0.000 0.358 133 H C -2.046 172.741 175.328 -0.902 0.000 1.129 133 H CA -1.566 54.250 56.048 -0.387 0.000 1.230 133 H CB 2.424 32.108 29.762 -0.131 0.000 1.827 133 H HN 0.167 nan 8.280 nan 0.000 0.530 134 P HA -0.095 nan 4.420 nan 0.000 0.218 134 P C 0.131 177.309 177.300 -0.203 0.000 1.146 134 P CA 1.360 64.162 63.100 -0.496 0.000 0.813 134 P CB 0.354 31.923 31.700 -0.217 0.000 0.778 135 E N -1.558 118.708 120.200 0.110 0.000 2.548 135 E HA 0.121 4.471 4.350 -0.000 0.000 0.206 135 E C -0.115 176.452 176.600 -0.054 0.000 1.005 135 E CA -0.486 55.947 56.400 0.054 0.000 0.951 135 E CB 0.040 29.808 29.700 0.115 0.000 1.035 135 E HN 0.089 nan 8.360 nan 0.000 0.470 136 L N 1.159 122.298 121.223 -0.140 0.000 2.313 136 L HA 0.142 4.482 4.340 -0.000 0.000 0.282 136 L C 0.148 176.849 176.870 -0.281 0.000 1.092 136 L CA 0.145 54.840 54.840 -0.243 0.000 0.831 136 L CB 0.116 42.005 42.059 -0.284 0.000 1.159 136 L HN 0.201 nan 8.230 nan 0.000 0.442 137 L N 5.457 126.514 121.223 -0.277 0.000 3.660 137 L HA -0.262 4.078 4.340 -0.000 0.000 0.440 137 L C -0.217 176.568 176.870 -0.143 0.000 1.262 137 L CA 0.164 54.860 54.840 -0.240 0.000 0.837 137 L CB -1.561 40.300 42.059 -0.330 0.000 1.689 137 L HN 0.537 nan 8.230 nan 0.000 0.890 138 L N 0.275 121.439 121.223 -0.097 0.000 2.455 138 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 138 L C 1.352 178.237 176.870 0.024 0.000 1.174 138 L CA 0.742 55.555 54.840 -0.045 0.000 0.869 138 L CB 0.549 42.590 42.059 -0.029 0.000 1.130 138 L HN 0.324 nan 8.230 nan 0.000 0.474 139 G N 3.656 112.470 108.800 0.024 0.000 3.119 139 G HA2 0.665 4.625 3.960 -0.000 0.000 0.206 139 G HA3 0.665 4.625 3.960 -0.000 0.000 0.206 139 G C -0.872 173.998 174.900 -0.050 0.000 1.313 139 G CA -0.857 44.287 45.100 0.073 0.000 1.010 139 G HN 0.365 nan 8.290 nan 0.000 0.578 140 L N 1.375 122.482 121.223 -0.194 0.000 2.282 140 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 140 L C -0.692 176.082 176.870 -0.160 0.000 1.033 140 L CA -0.796 53.881 54.840 -0.272 0.000 0.807 140 L CB 1.546 43.287 42.059 -0.531 0.000 1.209 140 L HN 0.365 nan 8.230 nan 0.000 0.423 141 D N 3.473 123.810 120.400 -0.105 0.000 2.390 141 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 141 D C 1.005 177.264 176.300 -0.068 0.000 1.144 141 D CA 0.014 53.980 54.000 -0.057 0.000 0.880 141 D CB 2.298 43.080 40.800 -0.031 0.000 1.182 141 D HN 0.477 nan 8.370 nan 0.000 0.451 142 L N 1.456 122.657 121.223 -0.037 0.000 2.341 142 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 142 L C 0.701 177.570 176.870 -0.002 0.000 1.115 142 L CA 0.359 55.177 54.840 -0.037 0.000 0.820 142 L CB -0.139 41.904 42.059 -0.027 0.000 0.944 142 L HN 0.181 nan 8.230 nan 0.000 0.452 143 Q N 0.755 120.567 119.800 0.021 0.000 2.262 143 Q HA 0.223 4.563 4.340 -0.000 0.000 0.298 143 Q C 1.165 177.168 176.000 0.006 0.000 1.083 143 Q CA 1.210 57.028 55.803 0.025 0.000 0.962 143 Q CB 0.035 28.788 28.738 0.025 0.000 1.104 143 Q HN 0.382 nan 8.270 nan 0.000 0.376 144 G N 1.157 109.964 108.800 0.011 0.000 2.225 144 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 144 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 144 G C -0.193 174.702 174.900 -0.008 0.000 0.988 144 G CA -0.110 44.992 45.100 0.004 0.000 0.625 144 G HN 0.418 nan 8.290 nan 0.000 0.527 145 L N 1.599 122.810 121.223 -0.021 0.000 2.464 145 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 145 L C 0.979 177.832 176.870 -0.029 0.000 1.199 145 L CA 0.577 55.394 54.840 -0.038 0.000 0.818 145 L CB 0.937 42.955 42.059 -0.068 0.000 1.102 145 L HN 0.105 nan 8.230 nan 0.000 0.473 146 T N 3.074 117.608 114.554 -0.034 0.000 2.749 146 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 146 T C -0.582 174.096 174.700 -0.038 0.000 0.970 146 T CA -0.339 61.746 62.100 -0.026 0.000 0.980 146 T CB 0.788 69.645 68.868 -0.018 0.000 0.924 146 T HN 0.313 nan 8.240 nan 0.000 0.456 147 L N 3.973 125.172 121.223 -0.039 0.000 2.264 147 L HA 0.734 5.074 4.340 -0.000 0.000 0.289 147 L C 0.278 177.131 176.870 -0.030 0.000 1.044 147 L CA -0.035 54.778 54.840 -0.044 0.000 0.807 147 L CB 0.646 42.671 42.059 -0.057 0.000 1.192 147 L HN 0.679 nan 8.230 nan 0.000 0.425 148 G N 6.438 115.228 108.800 -0.016 0.000 2.437 148 G HA2 0.561 4.521 3.960 -0.000 0.000 0.315 148 G HA3 0.561 4.521 3.960 -0.000 0.000 0.315 148 G C -1.088 173.834 174.900 0.037 0.000 1.210 148 G CA -0.564 44.540 45.100 0.007 0.000 0.943 148 G HN 0.600 nan 8.290 nan 0.000 0.471 149 L N 2.300 123.575 121.223 0.087 0.000 2.295 149 L HA 0.406 4.746 4.340 -0.000 0.000 0.285 149 L C -0.172 176.803 176.870 0.176 0.000 1.035 149 L CA -1.031 53.896 54.840 0.146 0.000 0.806 149 L CB 2.123 44.267 42.059 0.141 0.000 1.214 149 L HN 0.148 nan 8.230 nan 0.000 0.426 150 V N 2.840 122.841 119.914 0.145 0.000 2.288 150 V HA 0.713 4.833 4.120 -0.000 0.000 0.266 150 V C 0.462 176.649 176.094 0.155 0.000 1.048 150 V CA -0.302 62.087 62.300 0.147 0.000 0.842 150 V CB 0.446 32.322 31.823 0.088 0.000 1.064 150 V HN 0.995 nan 8.190 nan 0.000 0.472 151 G N 5.467 114.373 108.800 0.177 0.000 3.233 151 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 151 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 151 G C -0.756 174.236 174.900 0.154 0.000 1.153 151 G CA -0.825 44.368 45.100 0.156 0.000 0.853 151 G HN 0.340 nan 8.290 nan 0.000 0.582 152 M N 2.824 122.488 119.600 0.108 0.000 3.080 152 M HA 0.302 4.782 4.480 -0.000 0.000 0.288 152 M C 1.229 177.510 176.300 -0.032 0.000 1.224 152 M CA -0.105 55.187 55.300 -0.013 0.000 0.787 152 M CB 0.156 32.644 32.600 -0.186 0.000 1.368 152 M HN 0.892 nan 8.290 nan 0.000 0.511 153 G N 0.717 109.516 108.800 -0.002 0.000 2.485 153 G HA2 0.230 4.190 3.960 -0.000 0.000 0.260 153 G HA3 0.230 4.190 3.960 -0.000 0.000 0.260 153 G C 0.982 175.858 174.900 -0.041 0.000 1.459 153 G CA -0.286 44.810 45.100 -0.007 0.000 1.060 153 G HN 0.463 nan 8.290 nan 0.000 0.546 154 R N -1.148 119.333 120.500 -0.032 0.000 2.081 154 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 154 R C 2.592 178.846 176.300 -0.077 0.000 1.131 154 R CA 1.190 57.263 56.100 -0.045 0.000 0.960 154 R CB -0.392 29.889 30.300 -0.031 0.000 0.856 154 R HN 0.475 nan 8.270 nan 0.000 0.436 155 I N -0.041 120.477 120.570 -0.087 0.000 2.179 155 I HA -0.186 3.983 4.170 -0.000 0.000 0.242 155 I C 2.583 178.508 176.117 -0.320 0.000 1.088 155 I CA 1.518 62.726 61.300 -0.154 0.000 1.357 155 I CB -0.777 37.164 38.000 -0.097 0.000 1.051 155 I HN 0.322 nan 8.210 nan 0.000 0.409 156 G N 0.072 108.660 108.800 -0.353 0.000 2.442 156 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 156 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 156 G C 1.581 176.328 174.900 -0.254 0.000 1.141 156 G CA 0.531 45.379 45.100 -0.420 0.000 0.763 156 G HN 0.430 nan 8.290 nan 0.000 0.554 157 Q N 0.024 119.727 119.800 -0.161 0.000 2.119 157 Q HA 0.097 4.437 4.340 -0.000 0.000 0.201 157 Q C 2.988 178.944 176.000 -0.073 0.000 0.972 157 Q CA 1.016 56.765 55.803 -0.090 0.000 0.847 157 Q CB -0.192 28.518 28.738 -0.047 0.000 0.903 157 Q HN 0.490 nan 8.270 nan 0.000 0.433 158 A N 0.289 123.052 122.820 -0.094 0.000 1.930 158 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 158 A C 2.288 179.828 177.584 -0.074 0.000 1.175 158 A CA 1.041 53.038 52.037 -0.066 0.000 0.627 158 A CB -0.495 18.466 19.000 -0.065 0.000 0.815 158 A HN 0.194 nan 8.150 nan 0.000 0.443 159 V N -0.128 119.701 119.914 -0.142 0.000 2.358 159 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 159 V C 3.059 179.098 176.094 -0.091 0.000 1.047 159 V CA 1.830 64.056 62.300 -0.124 0.000 1.035 159 V CB -1.189 30.510 31.823 -0.206 0.000 0.658 159 V HN 0.600 nan 8.190 nan 0.000 0.452 160 A N -0.452 122.286 122.820 -0.137 0.000 1.908 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 160 A C 2.312 179.864 177.584 -0.054 0.000 1.181 160 A CA 1.734 53.664 52.037 -0.180 0.000 0.627 160 A CB -0.424 18.348 19.000 -0.380 0.000 0.818 160 A HN 0.417 nan 8.150 nan 0.000 0.445 161 K N -0.337 120.069 120.400 0.009 0.000 2.057 161 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 161 K C 2.204 178.845 176.600 0.068 0.000 1.049 161 K CA 1.608 57.931 56.287 0.060 0.000 0.931 161 K CB -0.308 32.220 32.500 0.048 0.000 0.714 161 K HN 0.494 nan 8.250 nan 0.000 0.440 162 R N 0.385 120.927 120.500 0.070 0.000 2.073 162 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 162 R C 2.426 178.879 176.300 0.254 0.000 1.134 162 R CA 1.304 57.495 56.100 0.152 0.000 0.952 162 R CB -0.457 29.927 30.300 0.140 0.000 0.850 162 R HN 0.192 nan 8.270 nan 0.000 0.433 163 A N 1.278 124.180 122.820 0.136 0.000 1.917 163 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 163 A C 2.165 179.850 177.584 0.168 0.000 1.182 163 A CA 1.343 53.454 52.037 0.124 0.000 0.633 163 A CB -0.678 18.318 19.000 -0.007 0.000 0.819 163 A HN 0.211 nan 8.150 nan 0.000 0.448 164 L N -0.937 120.352 121.223 0.110 0.000 2.127 164 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 164 L C 2.984 179.908 176.870 0.091 0.000 1.089 164 L CA 1.041 55.941 54.840 0.100 0.000 0.757 164 L CB -0.524 41.598 42.059 0.105 0.000 0.899 164 L HN 0.460 nan 8.230 nan 0.000 0.434 165 A N -0.738 122.132 122.820 0.083 0.000 2.067 165 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 165 A C 1.714 179.217 177.584 -0.135 0.000 1.158 165 A CA 1.033 53.042 52.037 -0.046 0.000 0.661 165 A CB -0.566 18.358 19.000 -0.126 0.000 0.801 165 A HN 0.386 nan 8.150 nan 0.000 0.452 166 F N -0.638 119.308 119.950 -0.007 0.000 2.732 166 F HA 0.345 4.872 4.527 -0.000 0.000 0.303 166 F C 1.739 177.532 175.800 -0.012 0.000 1.110 166 F CA 0.662 58.656 58.000 -0.011 0.000 1.355 166 F CB 0.211 39.200 39.000 -0.018 0.000 1.081 166 F HN 0.336 nan 8.300 nan 0.000 0.565 167 G N 0.642 109.515 108.800 0.122 0.000 2.136 167 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 167 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 167 G C 0.304 175.246 174.900 0.071 0.000 0.989 167 G CA -0.209 44.937 45.100 0.075 0.000 0.682 167 G HN 0.245 nan 8.290 nan 0.000 0.522 168 M N -0.491 119.160 119.600 0.085 0.000 2.288 168 M HA 0.521 5.001 4.480 -0.000 0.000 0.334 168 M C 0.952 177.274 176.300 0.036 0.000 1.150 168 M CA -0.317 55.010 55.300 0.043 0.000 1.118 168 M CB 1.021 33.635 32.600 0.023 0.000 1.501 168 M HN 0.159 nan 8.290 nan 0.000 0.462 169 R N 0.405 120.917 120.500 0.021 0.000 2.486 169 R HA 0.656 4.996 4.340 -0.000 0.000 0.286 169 R C -1.269 175.034 176.300 0.005 0.000 0.999 169 R CA -0.500 55.620 56.100 0.033 0.000 0.993 169 R CB 1.501 31.821 30.300 0.034 0.000 1.084 169 R HN 0.441 nan 8.270 nan 0.000 0.487 170 V N 3.728 123.647 119.914 0.008 0.000 2.604 170 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 170 V C -0.433 175.667 176.094 0.011 0.000 1.043 170 V CA -0.651 61.592 62.300 -0.095 0.000 0.888 170 V CB 1.752 33.321 31.823 -0.423 0.000 0.995 170 V HN 0.627 nan 8.190 nan 0.000 0.429 171 V N 2.712 122.644 119.914 0.030 0.000 3.130 171 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 171 V C -1.294 174.918 176.094 0.197 0.000 1.158 171 V CA -0.866 61.513 62.300 0.131 0.000 1.029 171 V CB 1.967 33.819 31.823 0.047 0.000 1.057 171 V HN 1.100 nan 8.190 nan 0.000 0.436 172 Y N -0.433 119.881 120.300 0.023 0.000 2.656 172 Y HA 0.871 5.421 4.550 -0.000 0.000 0.334 172 Y C -1.236 174.635 175.900 -0.049 0.000 1.179 172 Y CA -0.946 57.167 58.100 0.023 0.000 1.050 172 Y CB 1.447 39.955 38.460 0.079 0.000 1.308 172 Y HN 1.121 nan 8.280 nan 0.000 0.456 173 H N 1.662 120.667 119.070 -0.108 0.000 2.717 173 H HA 0.931 5.487 4.556 -0.000 0.000 0.366 173 H C -1.593 173.790 175.328 0.092 0.000 1.132 173 H CA -0.064 55.781 56.048 -0.339 0.000 1.180 173 H CB 1.979 31.581 29.762 -0.267 0.000 1.678 173 H HN 1.191 nan 8.280 nan 0.000 0.537 174 A N 3.391 125.905 122.820 -0.510 0.000 2.601 174 A HA 0.382 4.701 4.320 -0.000 0.000 0.291 174 A C 0.086 177.584 177.584 -0.145 0.000 1.075 174 A CA -0.831 51.136 52.037 -0.116 0.000 0.671 174 A CB 1.242 20.425 19.000 0.306 0.000 1.277 174 A HN 0.643 nan 8.150 nan 0.000 0.417 175 R N 0.008 120.489 120.500 -0.031 0.000 2.193 175 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 175 R C -0.129 176.212 176.300 0.068 0.000 1.110 175 R CA 1.510 57.624 56.100 0.025 0.000 0.988 175 R CB -0.667 29.655 30.300 0.038 0.000 0.871 175 R HN 0.698 nan 8.270 nan 0.000 0.458 176 T N 1.711 116.308 114.554 0.071 0.000 2.971 176 T HA 0.363 4.713 4.350 -0.000 0.000 0.304 176 T C -2.686 171.955 174.700 -0.099 0.000 1.038 176 T CA -1.364 60.722 62.100 -0.023 0.000 1.007 176 T CB 2.943 71.802 68.868 -0.016 0.000 1.055 176 T HN -0.153 nan 8.240 nan 0.000 0.451 177 P HA 0.329 nan 4.420 nan 0.000 0.271 177 P C -0.618 176.616 177.300 -0.110 0.000 1.238 177 P CA -0.358 62.347 63.100 -0.659 0.000 0.794 177 P CB 0.568 31.663 31.700 -1.008 0.000 0.959 178 K N 0.595 121.044 120.400 0.081 0.000 2.508 178 K HA 0.314 4.634 4.320 -0.000 0.000 0.260 178 K C -2.499 174.131 176.600 0.050 0.000 0.949 178 K CA -1.691 54.625 56.287 0.049 0.000 0.834 178 K CB 1.824 34.339 32.500 0.026 0.000 1.365 178 K HN 0.308 nan 8.250 nan 0.000 0.437 179 P HA 0.090 nan 4.420 nan 0.000 0.238 179 P C -0.952 176.319 177.300 -0.049 0.000 1.729 179 P CA 0.226 63.314 63.100 -0.019 0.000 1.055 179 P CB -0.127 31.554 31.700 -0.031 0.000 1.980 180 L N 2.937 124.135 121.223 -0.042 0.000 2.333 180 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 180 L C -1.515 175.198 176.870 -0.261 0.000 1.010 180 L CA -2.370 52.356 54.840 -0.190 0.000 0.818 180 L CB 2.470 44.425 42.059 -0.174 0.000 1.306 180 L HN -0.072 nan 8.230 nan 0.000 0.430 181 P HA 0.126 nan 4.420 nan 0.000 0.235 181 P C -1.468 175.614 177.300 -0.363 0.000 1.725 181 P CA 0.176 63.034 63.100 -0.403 0.000 0.894 181 P CB -0.364 31.117 31.700 -0.365 0.000 1.704 182 Y N -0.814 119.588 120.300 0.170 0.000 2.512 182 Y HA 0.477 5.027 4.550 -0.000 0.000 0.348 182 Y C -2.296 173.776 175.900 0.287 0.000 0.990 182 Y CA -3.616 54.621 58.100 0.228 0.000 1.033 182 Y CB 0.318 38.951 38.460 0.288 0.000 1.259 182 Y HN -0.131 nan 8.280 nan 0.000 0.461 183 P HA 0.050 nan 4.420 nan 0.000 0.267 183 P C -0.940 176.415 177.300 0.091 0.000 1.205 183 P CA 0.147 63.363 63.100 0.192 0.000 0.765 183 P CB 0.255 32.026 31.700 0.118 0.000 0.828 184 F N 5.204 125.056 119.950 -0.164 0.000 2.411 184 F HA 0.424 4.951 4.527 0.000 0.000 0.355 184 F C -0.810 174.857 175.800 -0.221 0.000 1.117 184 F CA -0.263 57.454 58.000 -0.472 0.000 1.139 184 F CB 0.282 39.052 39.000 -0.382 0.000 1.120 184 F HN 0.106 nan 8.300 nan 0.000 0.493 185 L N 4.341 125.116 121.223 -0.747 0.000 2.301 185 L HA 0.554 4.893 4.340 -0.000 0.000 0.264 185 L C 0.052 176.619 176.870 -0.506 0.000 1.016 185 L CA -1.264 53.304 54.840 -0.452 0.000 0.821 185 L CB 2.035 43.943 42.059 -0.252 0.000 1.346 185 L HN 0.623 nan 8.230 nan 0.000 0.429 186 S N 0.062 115.578 115.700 -0.307 0.000 2.614 186 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 186 S C 0.739 175.004 174.600 -0.558 0.000 1.303 186 S CA -0.584 57.415 58.200 -0.335 0.000 1.000 186 S CB 1.087 64.174 63.200 -0.189 0.000 0.935 186 S HN 0.579 nan 8.310 nan 0.000 0.551 187 L N 0.994 121.640 121.223 -0.962 0.000 2.042 187 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 187 L C 2.207 178.887 176.870 -0.317 0.000 1.076 187 L CA 2.013 56.432 54.840 -0.701 0.000 0.749 187 L CB -1.371 40.331 42.059 -0.596 0.000 0.893 187 L HN 0.817 nan 8.230 nan 0.000 0.432 188 E N -0.052 119.999 120.200 -0.248 0.000 2.038 188 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 188 E C 2.165 178.695 176.600 -0.117 0.000 1.000 188 E CA 1.740 58.055 56.400 -0.141 0.000 0.803 188 E CB -0.353 29.283 29.700 -0.106 0.000 0.750 188 E HN 0.695 nan 8.360 nan 0.000 0.448 189 E N 0.213 120.335 120.200 -0.129 0.000 2.106 189 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 189 E C 2.059 178.601 176.600 -0.096 0.000 0.984 189 E CA 0.665 57.007 56.400 -0.097 0.000 0.806 189 E CB -0.105 29.539 29.700 -0.094 0.000 0.750 189 E HN 0.254 nan 8.360 nan 0.000 0.458 190 L N 0.597 121.740 121.223 -0.133 0.000 2.017 190 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 190 L C 2.205 179.032 176.870 -0.071 0.000 1.073 190 L CA 1.409 56.189 54.840 -0.100 0.000 0.745 190 L CB -0.211 41.781 42.059 -0.113 0.000 0.894 190 L HN 0.217 nan 8.230 nan 0.000 0.432 191 L N -0.127 121.049 121.223 -0.078 0.000 2.131 191 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 191 L C 2.666 179.518 176.870 -0.030 0.000 1.092 191 L CA 1.670 56.480 54.840 -0.050 0.000 0.759 191 L CB -0.682 41.348 42.059 -0.049 0.000 0.903 191 L HN 0.387 nan 8.230 nan 0.000 0.435 192 K N 0.472 120.852 120.400 -0.035 0.000 2.116 192 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 192 K C 2.014 178.603 176.600 -0.019 0.000 1.052 192 K CA 1.345 57.621 56.287 -0.019 0.000 0.952 192 K CB 0.165 32.651 32.500 -0.023 0.000 0.729 192 K HN 0.266 nan 8.250 nan 0.000 0.446 193 E N -0.102 120.080 120.200 -0.029 0.000 2.415 193 E HA 0.098 4.448 4.350 -0.000 0.000 0.197 193 E C -0.445 176.138 176.600 -0.028 0.000 1.007 193 E CA -0.111 56.274 56.400 -0.025 0.000 0.890 193 E CB 0.387 30.073 29.700 -0.025 0.000 0.891 193 E HN 0.327 nan 8.360 nan 0.000 0.496 194 A N 1.242 124.042 122.820 -0.034 0.000 2.401 194 A HA 0.070 4.390 4.320 -0.000 0.000 0.259 194 A C 0.328 177.884 177.584 -0.047 0.000 1.103 194 A CA -0.218 51.797 52.037 -0.037 0.000 0.789 194 A CB 0.470 19.448 19.000 -0.037 0.000 1.035 194 A HN 0.219 nan 8.150 nan 0.000 0.491 195 D N 0.629 120.996 120.400 -0.056 0.000 2.271 195 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 195 D C -0.147 176.101 176.300 -0.086 0.000 0.967 195 D CA 1.248 55.201 54.000 -0.077 0.000 0.867 195 D CB 0.478 41.226 40.800 -0.087 0.000 0.960 195 D HN 0.251 nan 8.370 nan 0.000 0.509 196 V N 1.625 121.495 119.914 -0.073 0.000 2.577 196 V HA 0.266 4.386 4.120 -0.000 0.000 0.303 196 V C -0.254 175.808 176.094 -0.053 0.000 1.042 196 V CA -0.779 61.479 62.300 -0.071 0.000 0.872 196 V CB 2.744 34.518 31.823 -0.080 0.000 0.998 196 V HN -0.267 nan 8.190 nan 0.000 0.423 197 V N 3.370 123.252 119.914 -0.053 0.000 2.384 197 V HA 0.599 4.719 4.120 -0.000 0.000 0.287 197 V C 0.098 176.158 176.094 -0.058 0.000 1.020 197 V CA -0.189 62.084 62.300 -0.045 0.000 0.850 197 V CB 1.831 33.624 31.823 -0.050 0.000 0.987 197 V HN 0.856 nan 8.190 nan 0.000 0.436 198 S N 5.506 121.178 115.700 -0.045 0.000 2.502 198 S HA 0.723 5.193 4.470 -0.000 0.000 0.304 198 S C -0.767 173.691 174.600 -0.236 0.000 1.097 198 S CA -0.609 57.523 58.200 -0.112 0.000 1.045 198 S CB 0.787 64.009 63.200 0.037 0.000 1.019 198 S HN 0.568 nan 8.310 nan 0.000 0.481 199 L N 5.588 126.568 121.223 -0.405 0.000 2.292 199 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 199 L C 0.047 176.505 176.870 -0.687 0.000 1.065 199 L CA -0.499 54.122 54.840 -0.364 0.000 0.806 199 L CB 0.686 42.621 42.059 -0.206 0.000 1.175 199 L HN 0.734 nan 8.230 nan 0.000 0.431 200 H N 1.099 120.177 119.070 0.014 0.000 3.074 200 H HA 0.163 4.719 4.556 -0.000 0.000 0.227 200 H C -0.601 174.743 175.328 0.027 0.000 1.365 200 H CA -0.089 55.968 56.048 0.015 0.000 1.078 200 H CB 1.326 31.093 29.762 0.008 0.000 2.347 200 H HN 0.494 nan 8.280 nan 0.000 0.567 201 T N 2.751 117.355 114.554 0.083 0.000 2.863 201 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 201 T C -2.462 172.273 174.700 0.059 0.000 1.009 201 T CA -1.724 60.423 62.100 0.077 0.000 0.989 201 T CB 1.806 70.717 68.868 0.072 0.000 1.004 201 T HN 0.045 nan 8.240 nan 0.000 0.455 202 P HA 0.189 nan 4.420 nan 0.000 0.269 202 P C -0.738 176.594 177.300 0.053 0.000 1.215 202 P CA -0.643 62.491 63.100 0.056 0.000 0.780 202 P CB 0.472 32.205 31.700 0.055 0.000 0.898 203 L N 2.821 124.077 121.223 0.054 0.000 2.319 203 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 203 L C 0.221 177.126 176.870 0.058 0.000 1.099 203 L CA 0.754 55.631 54.840 0.063 0.000 0.828 203 L CB 0.172 42.273 42.059 0.069 0.000 1.150 203 L HN 0.729 nan 8.230 nan 0.000 0.442 204 T N 1.501 116.094 114.554 0.065 0.000 2.787 204 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 204 T C -2.361 172.372 174.700 0.056 0.000 1.221 204 T CA -1.316 60.812 62.100 0.046 0.000 1.006 204 T CB 1.350 70.243 68.868 0.042 0.000 1.328 204 T HN 0.272 nan 8.240 nan 0.000 0.509 205 P HA -0.051 nan 4.420 nan 0.000 0.217 205 P C 0.929 178.273 177.300 0.072 0.000 1.148 205 P CA 1.214 64.333 63.100 0.031 0.000 0.828 205 P CB 0.025 31.730 31.700 0.009 0.000 0.783 206 E N -1.503 118.735 120.200 0.063 0.000 2.208 206 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 206 E C 1.688 178.333 176.600 0.076 0.000 0.988 206 E CA 1.575 58.014 56.400 0.066 0.000 0.828 206 E CB -1.105 28.630 29.700 0.058 0.000 0.763 206 E HN 0.376 nan 8.360 nan 0.000 0.478 207 T N -2.730 111.875 114.554 0.085 0.000 3.069 207 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 207 T C 0.426 175.179 174.700 0.088 0.000 1.053 207 T CA -0.408 61.737 62.100 0.075 0.000 0.964 207 T CB -0.335 68.572 68.868 0.065 0.000 1.005 207 T HN 0.045 nan 8.240 nan 0.000 0.532 208 H N 2.975 122.053 119.070 0.012 0.000 3.145 208 H HA 0.253 4.809 4.556 -0.000 0.000 0.288 208 H C 0.622 175.952 175.328 0.004 0.000 0.969 208 H CA 0.461 56.513 56.048 0.007 0.000 1.444 208 H CB -0.152 29.615 29.762 0.009 0.000 1.500 208 H HN 0.264 nan 8.280 nan 0.000 0.552 209 R N 2.957 123.263 120.500 -0.323 0.000 3.416 209 R HA -0.227 4.113 4.340 -0.000 0.000 0.263 209 R C 1.102 177.336 176.300 -0.110 0.000 1.053 209 R CA 0.519 56.466 56.100 -0.255 0.000 0.705 209 R CB -1.497 28.596 30.300 -0.344 0.000 1.124 209 R HN 0.567 nan 8.270 nan 0.000 0.444 210 L N 0.275 121.462 121.223 -0.061 0.000 2.042 210 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 210 L C 0.948 177.795 176.870 -0.039 0.000 1.076 210 L CA 1.922 56.746 54.840 -0.027 0.000 0.749 210 L CB 0.008 42.065 42.059 -0.005 0.000 0.893 210 L HN 0.335 nan 8.230 nan 0.000 0.432 211 L N 1.944 123.134 121.223 -0.055 0.000 2.423 211 L HA 0.136 4.476 4.340 -0.000 0.000 0.249 211 L C -0.034 176.801 176.870 -0.059 0.000 1.276 211 L CA 0.016 54.821 54.840 -0.057 0.000 1.199 211 L CB -1.594 40.423 42.059 -0.070 0.000 1.407 211 L HN 0.499 nan 8.230 nan 0.000 0.410 212 N N 0.671 119.346 118.700 -0.040 0.000 2.431 212 N HA 0.135 4.875 4.740 -0.000 0.000 0.289 212 N C 1.078 176.592 175.510 0.006 0.000 1.277 212 N CA -0.644 52.390 53.050 -0.026 0.000 0.972 212 N CB 0.511 38.987 38.487 -0.017 0.000 1.143 212 N HN 0.173 nan 8.380 nan 0.000 0.578 213 R N -0.297 120.230 120.500 0.045 0.000 2.091 213 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 213 R C 1.347 177.765 176.300 0.197 0.000 1.136 213 R CA 1.725 57.910 56.100 0.141 0.000 0.959 213 R CB -0.216 30.168 30.300 0.141 0.000 0.856 213 R HN 0.740 nan 8.270 nan 0.000 0.437 214 E N 0.568 120.829 120.200 0.101 0.000 2.072 214 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 214 E C 1.967 178.610 176.600 0.071 0.000 0.985 214 E CA 1.103 57.553 56.400 0.083 0.000 0.801 214 E CB -0.404 29.315 29.700 0.031 0.000 0.750 214 E HN 0.454 nan 8.360 nan 0.000 0.452 215 R N 0.415 120.934 120.500 0.032 0.000 2.115 215 R HA 0.106 4.446 4.340 -0.000 0.000 0.226 215 R C 2.729 179.027 176.300 -0.003 0.000 1.100 215 R CA 0.597 56.700 56.100 0.005 0.000 0.980 215 R CB -0.324 29.965 30.300 -0.020 0.000 0.875 215 R HN 0.171 nan 8.270 nan 0.000 0.445 216 L N -0.461 120.742 121.223 -0.033 0.000 2.046 216 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 216 L C 1.771 178.550 176.870 -0.153 0.000 1.077 216 L CA 1.319 56.081 54.840 -0.130 0.000 0.747 216 L CB -0.271 41.641 42.059 -0.246 0.000 0.896 216 L HN 0.079 nan 8.230 nan 0.000 0.432 217 F N -0.561 119.365 119.950 -0.040 0.000 2.811 217 F HA 0.046 4.573 4.527 -0.000 0.000 0.301 217 F C 2.192 177.930 175.800 -0.104 0.000 1.151 217 F CA 0.581 58.456 58.000 -0.209 0.000 1.412 217 F CB -0.419 38.419 39.000 -0.271 0.000 1.113 217 F HN -0.021 nan 8.300 nan 0.000 0.579 218 A N -0.598 122.293 122.820 0.119 0.000 2.081 218 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 218 A C 1.353 179.002 177.584 0.109 0.000 1.158 218 A CA 0.047 52.137 52.037 0.088 0.000 0.724 218 A CB -0.359 18.664 19.000 0.038 0.000 0.826 218 A HN 0.156 nan 8.150 nan 0.000 0.463 219 M N 1.355 121.033 119.600 0.130 0.000 2.232 219 M HA 0.122 4.602 4.480 -0.000 0.000 0.321 219 M C 0.506 176.895 176.300 0.148 0.000 1.101 219 M CA -0.010 55.344 55.300 0.090 0.000 1.181 219 M CB 0.556 33.172 32.600 0.028 0.000 1.432 219 M HN 0.332 nan 8.290 nan 0.000 0.457 220 K N 2.054 122.468 120.400 0.022 0.000 2.295 220 K HA 0.208 4.528 4.320 -0.000 0.000 0.270 220 K C -0.288 176.186 176.600 -0.211 0.000 1.011 220 K CA -0.547 55.735 56.287 -0.009 0.000 0.953 220 K CB 0.740 33.227 32.500 -0.020 0.000 0.956 220 K HN 0.657 nan 8.250 nan 0.000 0.477 221 R N 0.596 120.973 120.500 -0.206 0.000 2.489 221 R HA 0.047 4.387 4.340 -0.000 0.000 0.287 221 R C 0.513 176.685 176.300 -0.214 0.000 1.053 221 R CA 1.455 57.298 56.100 -0.428 0.000 1.036 221 R CB -0.215 30.049 30.300 -0.059 0.000 0.966 221 R HN 1.034 nan 8.270 nan 0.000 0.432 222 G N 1.906 110.589 108.800 -0.196 0.000 2.157 222 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 222 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 222 G C -0.041 174.838 174.900 -0.034 0.000 0.982 222 G CA 0.002 45.090 45.100 -0.019 0.000 0.650 222 G HN 0.903 nan 8.290 nan 0.000 0.527 223 A N -0.516 122.242 122.820 -0.104 0.000 2.271 223 A HA 0.856 5.176 4.320 -0.000 0.000 0.288 223 A C 0.223 177.790 177.584 -0.030 0.000 1.094 223 A CA -0.261 51.725 52.037 -0.086 0.000 0.828 223 A CB 0.695 19.635 19.000 -0.101 0.000 1.091 223 A HN 0.768 nan 8.150 nan 0.000 0.493 224 I N 0.469 121.015 120.570 -0.040 0.000 2.474 224 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 224 I C -0.957 175.134 176.117 -0.043 0.000 1.005 224 I CA -0.642 60.652 61.300 -0.009 0.000 1.113 224 I CB 1.841 39.833 38.000 -0.013 0.000 1.289 224 I HN 0.552 nan 8.210 nan 0.000 0.436 225 L N 7.613 128.808 121.223 -0.047 0.000 2.322 225 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 225 L C -1.357 175.471 176.870 -0.071 0.000 1.014 225 L CA -0.109 54.691 54.840 -0.067 0.000 0.815 225 L CB 1.241 43.252 42.059 -0.079 0.000 1.247 225 L HN 0.437 nan 8.230 nan 0.000 0.421 226 L N 4.613 125.785 121.223 -0.085 0.000 2.365 226 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 226 L C -0.873 175.915 176.870 -0.136 0.000 1.000 226 L CA -0.663 54.121 54.840 -0.092 0.000 0.819 226 L CB 1.943 43.957 42.059 -0.074 0.000 1.284 226 L HN 0.648 nan 8.230 nan 0.000 0.418 227 N N 0.439 119.062 118.700 -0.128 0.000 2.558 227 N HA 0.266 5.005 4.740 -0.000 0.000 0.285 227 N C -0.111 175.326 175.510 -0.121 0.000 1.112 227 N CA -0.352 52.606 53.050 -0.154 0.000 0.857 227 N CB 1.463 39.869 38.487 -0.135 0.000 1.376 227 N HN 0.630 nan 8.380 nan 0.000 0.526 228 T N -0.188 114.297 114.554 -0.116 0.000 3.132 228 T HA 0.495 4.845 4.350 -0.000 0.000 0.274 228 T C 0.961 175.652 174.700 -0.015 0.000 1.011 228 T CA 0.293 62.372 62.100 -0.035 0.000 0.899 228 T CB 0.475 69.367 68.868 0.040 0.000 1.089 228 T HN 0.300 nan 8.240 nan 0.000 0.543 229 A N 2.333 125.114 122.820 -0.065 0.000 2.250 229 A HA 0.646 4.966 4.320 -0.000 0.000 0.222 229 A C 0.674 178.231 177.584 -0.046 0.000 1.768 229 A CA -0.039 51.984 52.037 -0.023 0.000 0.660 229 A CB 0.340 19.318 19.000 -0.037 0.000 1.318 229 A HN 0.307 nan 8.150 nan 0.000 0.527 230 R N -0.930 119.533 120.500 -0.061 0.000 2.575 230 R HA 0.396 4.736 4.340 -0.000 0.000 0.293 230 R C 0.982 177.231 176.300 -0.085 0.000 0.983 230 R CA 0.040 56.101 56.100 -0.065 0.000 0.887 230 R CB 0.966 31.261 30.300 -0.008 0.000 1.184 230 R HN 0.508 nan 8.270 nan 0.000 0.445 231 G N 1.663 110.395 108.800 -0.113 0.000 2.469 231 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 231 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 231 G C 1.091 175.946 174.900 -0.075 0.000 1.150 231 G CA 1.132 46.168 45.100 -0.107 0.000 0.763 231 G HN 0.628 nan 8.290 nan 0.000 0.561 232 A N 0.117 122.918 122.820 -0.032 0.000 2.225 232 A HA 0.239 4.558 4.320 -0.000 0.000 0.215 232 A C 2.215 179.752 177.584 -0.079 0.000 1.164 232 A CA 0.659 52.684 52.037 -0.020 0.000 0.710 232 A CB -0.270 18.811 19.000 0.135 0.000 0.780 232 A HN 0.398 nan 8.150 nan 0.000 0.473 233 L N -0.753 120.435 121.223 -0.059 0.000 2.376 233 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 233 L C -0.129 176.684 176.870 -0.095 0.000 1.133 233 L CA 0.200 55.002 54.840 -0.063 0.000 0.816 233 L CB -0.138 41.892 42.059 -0.048 0.000 0.933 233 L HN 0.149 nan 8.230 nan 0.000 0.449 234 V N -0.767 119.083 119.914 -0.108 0.000 2.604 234 V HA 0.189 4.309 4.120 -0.000 0.000 0.305 234 V C -0.412 175.616 176.094 -0.111 0.000 1.043 234 V CA -0.943 61.294 62.300 -0.106 0.000 0.888 234 V CB 2.289 34.051 31.823 -0.101 0.000 0.995 234 V HN -0.053 nan 8.190 nan 0.000 0.429 235 D N 2.952 123.295 120.400 -0.096 0.000 2.402 235 D HA 0.102 4.742 4.640 -0.000 0.000 0.235 235 D C 1.266 177.537 176.300 -0.049 0.000 1.226 235 D CA 0.123 54.078 54.000 -0.075 0.000 0.918 235 D CB 1.432 42.200 40.800 -0.053 0.000 1.043 235 D HN 0.630 nan 8.370 nan 0.000 0.506 236 T N 2.951 117.479 114.554 -0.044 0.000 2.653 236 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 236 T C 1.578 176.302 174.700 0.039 0.000 1.035 236 T CA 1.711 63.798 62.100 -0.021 0.000 1.154 236 T CB -0.071 68.779 68.868 -0.030 0.000 0.862 236 T HN 0.578 nan 8.240 nan 0.000 0.441 237 E N 0.942 121.174 120.200 0.054 0.000 2.110 237 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 237 E C 2.305 178.927 176.600 0.037 0.000 0.988 237 E CA 1.066 57.498 56.400 0.053 0.000 0.804 237 E CB -0.298 29.425 29.700 0.038 0.000 0.745 237 E HN 0.496 nan 8.360 nan 0.000 0.458 238 A N 0.644 123.480 122.820 0.027 0.000 1.930 238 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 238 A C 2.110 179.685 177.584 -0.016 0.000 1.175 238 A CA 1.174 53.236 52.037 0.041 0.000 0.627 238 A CB -0.598 18.425 19.000 0.037 0.000 0.815 238 A HN 0.398 nan 8.150 nan 0.000 0.443 239 L N -0.026 121.171 121.223 -0.045 0.000 2.046 239 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 239 L C 2.358 179.192 176.870 -0.060 0.000 1.077 239 L CA 1.814 56.603 54.840 -0.084 0.000 0.747 239 L CB -0.566 41.447 42.059 -0.078 0.000 0.896 239 L HN 0.149 nan 8.230 nan 0.000 0.432 240 V N -0.071 119.838 119.914 -0.008 0.000 2.287 240 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 240 V C 2.515 178.617 176.094 0.012 0.000 1.053 240 V CA 2.150 64.453 62.300 0.006 0.000 1.027 240 V CB -0.668 31.168 31.823 0.022 0.000 0.646 240 V HN 0.528 nan 8.190 nan 0.000 0.447 241 E N 0.338 120.565 120.200 0.046 0.000 2.058 241 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 241 E C 2.279 178.966 176.600 0.146 0.000 0.997 241 E CA 1.437 57.917 56.400 0.133 0.000 0.801 241 E CB -0.388 29.457 29.700 0.242 0.000 0.746 241 E HN 0.604 nan 8.360 nan 0.000 0.450 242 A N 0.817 123.583 122.820 -0.089 0.000 2.067 242 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 242 A C 2.069 179.592 177.584 -0.102 0.000 1.158 242 A CA 0.815 52.638 52.037 -0.357 0.000 0.661 242 A CB -0.361 18.214 19.000 -0.708 0.000 0.801 242 A HN 0.136 nan 8.150 nan 0.000 0.452 243 L N -1.236 119.947 121.223 -0.067 0.000 2.492 243 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 243 L C 2.531 179.384 176.870 -0.029 0.000 1.132 243 L CA 0.294 55.100 54.840 -0.056 0.000 0.850 243 L CB -0.267 41.754 42.059 -0.064 0.000 0.966 243 L HN 0.347 nan 8.230 nan 0.000 0.454 244 R N -0.221 120.287 120.500 0.014 0.000 2.148 244 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 244 R C 1.654 177.968 176.300 0.024 0.000 1.103 244 R CA 1.257 57.369 56.100 0.019 0.000 0.983 244 R CB -0.061 30.264 30.300 0.042 0.000 0.874 244 R HN 0.436 nan 8.270 nan 0.000 0.451 245 G N -1.903 106.935 108.800 0.062 0.000 3.293 245 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.157 245 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.157 245 G C 0.568 175.534 174.900 0.111 0.000 1.298 245 G CA -0.220 44.920 45.100 0.067 0.000 0.831 245 G HN 0.207 nan 8.290 nan 0.000 0.902 246 H N 0.481 119.581 119.070 0.049 0.000 2.294 246 H HA 0.378 4.934 4.556 -0.000 0.000 0.306 246 H C 1.026 176.353 175.328 -0.001 0.000 1.065 246 H CA 0.660 56.738 56.048 0.051 0.000 1.343 246 H CB -0.191 29.621 29.762 0.083 0.000 1.396 246 H HN 0.128 nan 8.280 nan 0.000 0.506 247 L N 0.899 122.042 121.223 -0.135 0.000 2.395 247 L HA 0.035 4.375 4.340 -0.000 0.000 0.269 247 L C 1.017 177.852 176.870 -0.058 0.000 1.133 247 L CA -0.254 54.492 54.840 -0.157 0.000 0.812 247 L CB 0.618 42.609 42.059 -0.114 0.000 1.125 247 L HN 0.295 nan 8.230 nan 0.000 0.452 248 F N 1.513 121.376 119.950 -0.146 0.000 2.134 248 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 248 F C 1.079 176.826 175.800 -0.088 0.000 1.097 248 F CA 1.338 59.276 58.000 -0.104 0.000 1.264 248 F CB 0.251 39.192 39.000 -0.100 0.000 1.001 248 F HN 0.481 nan 8.300 nan 0.000 0.479 249 G N -1.146 107.691 108.800 0.061 0.000 2.320 249 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 249 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 249 G C -2.183 172.718 174.900 0.000 0.000 1.306 249 G CA -0.372 44.713 45.100 -0.025 0.000 0.836 249 G HN 0.584 nan 8.290 nan 0.000 0.517 250 A N -1.357 121.446 122.820 -0.030 0.000 2.520 250 A HA 0.903 5.223 4.320 -0.000 0.000 0.298 250 A C -0.217 177.339 177.584 -0.047 0.000 1.051 250 A CA 0.131 52.142 52.037 -0.044 0.000 0.690 250 A CB 1.816 20.773 19.000 -0.072 0.000 1.281 250 A HN 2.205 nan 8.150 nan 0.000 0.402 251 G N 1.129 109.900 108.800 -0.048 0.000 2.605 251 G HA2 0.589 4.549 3.960 -0.000 0.000 0.304 251 G HA3 0.589 4.549 3.960 -0.000 0.000 0.304 251 G C -0.954 173.909 174.900 -0.062 0.000 1.333 251 G CA -0.352 44.721 45.100 -0.046 0.000 0.973 251 G HN 0.658 nan 8.290 nan 0.000 0.507 252 L N 1.903 123.085 121.223 -0.069 0.000 2.362 252 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 252 L C 0.151 176.984 176.870 -0.062 0.000 0.998 252 L CA -0.778 54.013 54.840 -0.083 0.000 0.820 252 L CB 2.563 44.552 42.059 -0.116 0.000 1.270 252 L HN 0.563 nan 8.230 nan 0.000 0.415 253 D N 1.205 121.571 120.400 -0.057 0.000 2.417 253 D HA 0.122 4.762 4.640 -0.000 0.000 0.207 253 D C -0.250 176.002 176.300 -0.080 0.000 1.075 253 D CA 0.254 54.241 54.000 -0.021 0.000 0.851 253 D CB 0.948 41.763 40.800 0.025 0.000 0.976 253 D HN 0.240 nan 8.370 nan 0.000 0.505 254 V N -1.072 118.750 119.914 -0.152 0.000 2.789 254 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 254 V C -0.234 175.751 176.094 -0.180 0.000 1.073 254 V CA -0.278 61.871 62.300 -0.251 0.000 0.921 254 V CB 1.323 32.954 31.823 -0.321 0.000 1.009 254 V HN 0.120 nan 8.190 nan 0.000 0.426 255 T N -0.824 113.629 114.554 -0.169 0.000 2.804 255 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 255 T C -1.517 173.111 174.700 -0.119 0.000 1.099 255 T CA -0.391 61.617 62.100 -0.154 0.000 1.011 255 T CB 2.270 71.029 68.868 -0.182 0.000 1.291 255 T HN 0.997 nan 8.240 nan 0.000 0.523 256 D N 1.797 122.126 120.400 -0.118 0.000 2.616 256 D HA 0.401 5.041 4.640 -0.000 0.000 0.238 256 D C -2.681 173.579 176.300 -0.066 0.000 1.354 256 D CA -1.388 52.572 54.000 -0.067 0.000 0.970 256 D CB 2.274 43.044 40.800 -0.051 0.000 1.369 256 D HN 0.402 nan 8.370 nan 0.000 0.585 257 P HA 0.264 nan 4.420 nan 0.000 0.274 257 P C -0.660 176.626 177.300 -0.024 0.000 1.256 257 P CA -0.290 62.807 63.100 -0.006 0.000 0.795 257 P CB 1.451 33.168 31.700 0.028 0.000 1.038 258 E N 0.384 120.586 120.200 0.004 0.000 2.263 258 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 258 E C -2.299 174.333 176.600 0.054 0.000 0.884 258 E CA -1.959 54.449 56.400 0.012 0.000 0.766 258 E CB 0.945 30.636 29.700 -0.015 0.000 1.196 258 E HN 0.302 nan 8.360 nan 0.000 0.416 259 P HA 0.085 nan 4.420 nan 0.000 0.270 259 P C -1.123 176.217 177.300 0.066 0.000 1.223 259 P CA -0.530 62.615 63.100 0.075 0.000 0.785 259 P CB 0.391 32.150 31.700 0.098 0.000 0.923 260 L N 3.766 125.033 121.223 0.074 0.000 2.261 260 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 260 L C -2.274 174.741 176.870 0.241 0.000 1.059 260 L CA -1.999 52.874 54.840 0.054 0.000 0.816 260 L CB 0.160 42.147 42.059 -0.120 0.000 1.191 260 L HN 0.278 nan 8.230 nan 0.000 0.431 261 P HA 0.015 nan 4.420 nan 0.000 0.263 261 P C -1.968 175.507 177.300 0.291 0.000 1.175 261 P CA -0.727 62.496 63.100 0.205 0.000 0.761 261 P CB 0.028 31.831 31.700 0.171 0.000 0.794 262 P HA -0.191 nan 4.420 nan 0.000 0.217 262 P C 1.227 178.561 177.300 0.057 0.000 1.151 262 P CA 1.983 65.016 63.100 -0.111 0.000 0.849 262 P CB -0.327 31.304 31.700 -0.115 0.000 0.787 263 G N -1.520 107.356 108.800 0.128 0.000 3.088 263 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 263 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 263 G C 0.569 175.576 174.900 0.179 0.000 1.173 263 G CA -0.092 45.083 45.100 0.125 0.000 0.779 263 G HN 0.336 nan 8.290 nan 0.000 0.540 264 H N 1.780 120.977 119.070 0.211 0.000 2.848 264 H HA 0.075 4.631 4.556 -0.000 0.000 0.341 264 H C -1.022 174.371 175.328 0.108 0.000 1.060 264 H CA -1.250 54.879 56.048 0.135 0.000 1.444 264 H CB 1.972 31.793 29.762 0.098 0.000 1.446 264 H HN 0.009 nan 8.280 nan 0.000 0.583 265 P HA -0.187 nan 4.420 nan 0.000 0.217 265 P C 1.894 179.243 177.300 0.082 0.000 1.148 265 P CA 0.868 63.953 63.100 -0.026 0.000 0.828 265 P CB 0.312 31.931 31.700 -0.135 0.000 0.783 266 L N -2.098 119.248 121.223 0.205 0.000 2.127 266 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 266 L C 2.647 179.478 176.870 -0.065 0.000 1.089 266 L CA 1.561 56.405 54.840 0.007 0.000 0.757 266 L CB -0.964 41.008 42.059 -0.144 0.000 0.899 266 L HN -0.050 nan 8.230 nan 0.000 0.434 267 Y N -0.702 119.653 120.300 0.091 0.000 2.439 267 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 267 Y C 2.342 178.257 175.900 0.026 0.000 1.130 267 Y CA 0.732 58.860 58.100 0.045 0.000 1.254 267 Y CB -0.449 38.041 38.460 0.050 0.000 1.000 267 Y HN 0.114 nan 8.280 nan 0.000 0.554 268 A N -0.575 122.339 122.820 0.157 0.000 2.275 268 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 268 A C 0.546 178.155 177.584 0.042 0.000 1.201 268 A CA -0.028 52.061 52.037 0.086 0.000 0.843 268 A CB -0.483 18.554 19.000 0.062 0.000 0.873 268 A HN 0.236 nan 8.150 nan 0.000 0.492 269 L N 1.194 122.434 121.223 0.028 0.000 2.255 269 L HA 0.257 4.597 4.340 -0.000 0.000 0.289 269 L C -1.321 175.537 176.870 -0.020 0.000 1.046 269 L CA -1.815 53.020 54.840 -0.010 0.000 0.816 269 L CB 1.521 43.563 42.059 -0.028 0.000 1.197 269 L HN 0.116 nan 8.230 nan 0.000 0.427 270 P HA -0.145 nan 4.420 nan 0.000 0.222 270 P C 0.498 177.752 177.300 -0.076 0.000 1.147 270 P CA 1.052 64.128 63.100 -0.040 0.000 0.790 270 P CB 0.068 31.742 31.700 -0.043 0.000 0.780 271 N N -0.046 118.587 118.700 -0.112 0.000 2.314 271 N HA 0.157 4.897 4.740 -0.000 0.000 0.200 271 N C 0.028 175.475 175.510 -0.104 0.000 1.135 271 N CA -0.263 52.691 53.050 -0.160 0.000 0.835 271 N CB -0.122 38.205 38.487 -0.268 0.000 0.989 271 N HN -0.024 nan 8.380 nan 0.000 0.478 272 A N 0.169 122.946 122.820 -0.071 0.000 2.318 272 A HA 0.634 4.954 4.320 -0.000 0.000 0.317 272 A C -0.932 176.626 177.584 -0.044 0.000 1.159 272 A CA -0.640 51.358 52.037 -0.065 0.000 0.799 272 A CB 1.638 20.590 19.000 -0.079 0.000 1.194 272 A HN 0.030 nan 8.150 nan 0.000 0.479 273 V N 4.143 124.032 119.914 -0.041 0.000 2.350 273 V HA 0.350 4.470 4.120 -0.000 0.000 0.285 273 V C -1.004 175.073 176.094 -0.029 0.000 1.014 273 V CA -0.235 62.055 62.300 -0.018 0.000 0.831 273 V CB 0.959 32.776 31.823 -0.009 0.000 1.000 273 V HN 0.711 nan 8.190 nan 0.000 0.433 274 I N 4.958 125.521 120.570 -0.013 0.000 2.362 274 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 274 I C 0.597 176.742 176.117 0.047 0.000 0.994 274 I CA -0.056 61.230 61.300 -0.024 0.000 1.158 274 I CB 2.040 39.969 38.000 -0.119 0.000 1.315 274 I HN 0.715 nan 8.210 nan 0.000 0.451 275 T N 4.005 118.577 114.554 0.031 0.000 2.888 275 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 275 T C -2.455 172.285 174.700 0.067 0.000 1.017 275 T CA -2.137 59.995 62.100 0.053 0.000 1.022 275 T CB 1.809 70.701 68.868 0.041 0.000 1.013 275 T HN 0.397 nan 8.240 nan 0.000 0.465 276 P HA 0.095 nan 4.420 nan 0.000 0.225 276 P C 0.108 177.499 177.300 0.150 0.000 1.768 276 P CA 0.163 63.323 63.100 0.100 0.000 0.943 276 P CB -1.259 30.488 31.700 0.079 0.000 1.936 277 H N 1.464 120.538 119.070 0.007 0.000 2.672 277 H HA -0.137 4.419 4.556 -0.000 0.000 0.325 277 H C 0.330 175.660 175.328 0.003 0.000 1.158 277 H CA -0.175 55.874 56.048 0.002 0.000 1.134 277 H CB -0.790 28.973 29.762 0.000 0.000 1.553 277 H HN 0.438 nan 8.280 nan 0.000 0.419 278 I N -2.403 118.233 120.570 0.111 0.000 3.927 278 I HA 0.319 4.489 4.170 -0.000 0.000 0.332 278 I C 1.894 178.032 176.117 0.034 0.000 1.485 278 I CA 0.205 61.524 61.300 0.033 0.000 1.131 278 I CB 0.348 38.366 38.000 0.030 0.000 1.092 278 I HN 0.289 nan 8.210 nan 0.000 0.410 279 G N 2.346 111.193 108.800 0.077 0.000 2.505 279 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 279 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 279 G C 1.515 176.428 174.900 0.022 0.000 1.145 279 G CA 1.438 46.576 45.100 0.064 0.000 0.761 279 G HN 0.622 nan 8.290 nan 0.000 0.571 280 S N -0.282 115.412 115.700 -0.010 0.000 2.597 280 S HA 0.571 5.041 4.470 -0.000 0.000 0.224 280 S C 1.434 176.016 174.600 -0.030 0.000 0.955 280 S CA 0.577 58.758 58.200 -0.032 0.000 0.933 280 S CB 0.626 63.784 63.200 -0.070 0.000 0.788 280 S HN 0.591 nan 8.310 nan 0.000 0.488 281 A N 1.416 124.226 122.820 -0.017 0.000 2.711 281 A HA 0.557 4.877 4.320 -0.000 0.000 0.242 281 A C 0.926 178.511 177.584 0.002 0.000 1.607 281 A CA -0.034 51.999 52.037 -0.007 0.000 1.370 281 A CB -1.223 17.775 19.000 -0.004 0.000 0.934 281 A HN 0.611 nan 8.150 nan 0.000 0.628 282 G N -0.934 107.866 108.800 0.000 0.000 2.348 282 G HA2 0.389 4.349 3.960 -0.000 0.000 0.312 282 G HA3 0.389 4.349 3.960 -0.000 0.000 0.312 282 G C 0.714 175.620 174.900 0.009 0.000 1.126 282 G CA -0.584 44.518 45.100 0.004 0.000 0.865 282 G HN 0.540 nan 8.290 nan 0.000 0.474 283 R N 1.122 121.629 120.500 0.012 0.000 2.073 283 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 283 R C 2.356 178.667 176.300 0.019 0.000 1.134 283 R CA 2.122 58.232 56.100 0.017 0.000 0.952 283 R CB -0.363 29.945 30.300 0.013 0.000 0.850 283 R HN 0.543 nan 8.270 nan 0.000 0.433 284 T N -0.100 114.461 114.554 0.012 0.000 2.788 284 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 284 T C 1.673 176.378 174.700 0.009 0.000 1.044 284 T CA 1.776 63.883 62.100 0.011 0.000 1.139 284 T CB -0.252 68.619 68.868 0.006 0.000 0.867 284 T HN 0.381 nan 8.240 nan 0.000 0.454 285 T N 1.924 116.479 114.554 0.001 0.000 2.708 285 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 285 T C 2.201 176.894 174.700 -0.011 0.000 1.037 285 T CA 0.769 62.861 62.100 -0.014 0.000 1.146 285 T CB -0.088 68.766 68.868 -0.024 0.000 0.865 285 T HN 0.174 nan 8.240 nan 0.000 0.435 286 R N 1.250 121.761 120.500 0.019 0.000 2.115 286 R HA 0.015 4.354 4.340 -0.000 0.000 0.230 286 R C 2.277 178.666 176.300 0.149 0.000 1.111 286 R CA 1.041 57.193 56.100 0.086 0.000 0.976 286 R CB -0.378 29.992 30.300 0.117 0.000 0.870 286 R HN 0.619 nan 8.270 nan 0.000 0.445 287 E N -0.040 120.211 120.200 0.085 0.000 2.107 287 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 287 E C 2.021 178.665 176.600 0.073 0.000 0.982 287 E CA 0.579 57.026 56.400 0.079 0.000 0.809 287 E CB -0.090 29.636 29.700 0.042 0.000 0.756 287 E HN -0.002 nan 8.360 nan 0.000 0.459 288 R N 1.288 121.813 120.500 0.041 0.000 2.096 288 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 288 R C 2.028 178.341 176.300 0.021 0.000 1.127 288 R CA 1.439 57.551 56.100 0.020 0.000 0.968 288 R CB -0.331 29.966 30.300 -0.005 0.000 0.861 288 R HN 0.138 nan 8.270 nan 0.000 0.440 289 M N -0.465 119.138 119.600 0.005 0.000 2.159 289 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 289 M C 2.171 178.559 176.300 0.148 0.000 1.063 289 M CA 1.900 57.164 55.300 -0.061 0.000 1.110 289 M CB -0.275 32.095 32.600 -0.382 0.000 1.374 289 M HN 0.330 nan 8.290 nan 0.000 0.411 290 A N 0.354 123.365 122.820 0.318 0.000 1.898 290 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 290 A C 1.892 179.556 177.584 0.134 0.000 1.181 290 A CA 1.635 53.843 52.037 0.284 0.000 0.620 290 A CB -0.628 18.473 19.000 0.168 0.000 0.819 290 A HN 0.538 nan 8.150 nan 0.000 0.442 291 E N -0.243 120.009 120.200 0.086 0.000 2.077 291 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 291 E C 1.953 178.579 176.600 0.043 0.000 0.989 291 E CA 1.380 57.810 56.400 0.050 0.000 0.800 291 E CB -0.333 29.386 29.700 0.032 0.000 0.746 291 E HN 0.402 nan 8.360 nan 0.000 0.452 292 V N 1.425 121.362 119.914 0.038 0.000 2.358 292 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 292 V C 2.334 178.453 176.094 0.042 0.000 1.047 292 V CA 1.774 64.087 62.300 0.021 0.000 1.035 292 V CB -0.677 31.137 31.823 -0.015 0.000 0.658 292 V HN 0.316 nan 8.190 nan 0.000 0.452 293 A N -0.240 122.627 122.820 0.080 0.000 1.902 293 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 293 A C 2.404 180.033 177.584 0.076 0.000 1.181 293 A CA 1.964 54.062 52.037 0.102 0.000 0.623 293 A CB -0.674 18.438 19.000 0.187 0.000 0.818 293 A HN 0.315 nan 8.150 nan 0.000 0.443 294 V N 0.118 120.073 119.914 0.068 0.000 2.343 294 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 294 V C 2.633 178.748 176.094 0.035 0.000 1.051 294 V CA 2.515 64.842 62.300 0.045 0.000 1.036 294 V CB -0.679 31.166 31.823 0.037 0.000 0.654 294 V HN 0.743 nan 8.190 nan 0.000 0.451 295 E N 0.909 121.129 120.200 0.033 0.000 2.038 295 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 295 E C 2.067 178.683 176.600 0.027 0.000 1.000 295 E CA 1.892 58.307 56.400 0.025 0.000 0.803 295 E CB -0.461 29.251 29.700 0.020 0.000 0.750 295 E HN 0.571 nan 8.360 nan 0.000 0.448 296 N N 0.240 118.960 118.700 0.033 0.000 2.069 296 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 296 N C 2.073 177.605 175.510 0.035 0.000 1.031 296 N CA 1.442 54.514 53.050 0.037 0.000 0.852 296 N CB -0.392 38.126 38.487 0.051 0.000 1.018 296 N HN 0.258 nan 8.380 nan 0.000 0.423 297 L N 1.298 122.544 121.223 0.038 0.000 2.017 297 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 297 L C 2.306 179.190 176.870 0.024 0.000 1.073 297 L CA 1.058 55.917 54.840 0.033 0.000 0.745 297 L CB -0.291 41.789 42.059 0.035 0.000 0.894 297 L HN 0.114 nan 8.230 nan 0.000 0.432 298 L N -0.389 120.847 121.223 0.023 0.000 2.042 298 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 298 L C 2.839 179.718 176.870 0.016 0.000 1.076 298 L CA 1.151 56.002 54.840 0.017 0.000 0.749 298 L CB -0.818 41.251 42.059 0.016 0.000 0.893 298 L HN 0.419 nan 8.230 nan 0.000 0.432 299 A N -0.218 122.613 122.820 0.018 0.000 1.873 299 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 299 A C 2.286 179.879 177.584 0.015 0.000 1.193 299 A CA 2.233 54.279 52.037 0.016 0.000 0.629 299 A CB -0.972 18.038 19.000 0.018 0.000 0.826 299 A HN 0.218 nan 8.150 nan 0.000 0.447 300 V N 0.132 120.056 119.914 0.017 0.000 2.407 300 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 300 V C 2.460 178.561 176.094 0.012 0.000 1.055 300 V CA 1.817 64.126 62.300 0.015 0.000 1.049 300 V CB -0.743 31.090 31.823 0.016 0.000 0.662 300 V HN 0.559 nan 8.190 nan 0.000 0.455 301 L N -0.345 120.885 121.223 0.013 0.000 2.376 301 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 301 L C 1.898 178.773 176.870 0.009 0.000 1.133 301 L CA 1.170 56.017 54.840 0.011 0.000 0.816 301 L CB -0.411 41.655 42.059 0.012 0.000 0.933 301 L HN 0.411 nan 8.230 nan 0.000 0.449 302 E N -0.039 120.166 120.200 0.009 0.000 2.419 302 E HA 0.121 4.471 4.350 -0.000 0.000 0.190 302 E C 1.103 177.708 176.600 0.007 0.000 1.040 302 E CA 0.294 56.699 56.400 0.008 0.000 0.900 302 E CB 0.350 30.055 29.700 0.008 0.000 1.054 302 E HN 0.440 nan 8.360 nan 0.000 0.462 303 G N 2.375 111.179 108.800 0.008 0.000 2.203 303 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 303 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 303 G C 0.169 175.073 174.900 0.007 0.000 1.012 303 G CA 0.374 45.478 45.100 0.007 0.000 0.749 303 G HN 0.182 nan 8.290 nan 0.000 0.512 304 R N -0.612 119.892 120.500 0.008 0.000 2.758 304 R HA 0.561 4.901 4.340 -0.000 0.000 0.265 304 R C -0.322 175.984 176.300 0.010 0.000 1.016 304 R CA -1.009 55.096 56.100 0.009 0.000 1.040 304 R CB 0.882 31.187 30.300 0.009 0.000 1.152 304 R HN 0.161 nan 8.270 nan 0.000 0.503 305 E N 3.293 123.499 120.200 0.010 0.000 2.223 305 E HA 0.141 4.491 4.350 -0.000 0.000 0.282 305 E C -2.097 174.512 176.600 0.015 0.000 1.046 305 E CA -1.994 54.413 56.400 0.012 0.000 0.857 305 E CB 0.599 30.305 29.700 0.010 0.000 1.055 305 E HN 0.198 nan 8.360 nan 0.000 0.409 306 P HA 0.079 nan 4.420 nan 0.000 0.271 306 P C -2.158 175.158 177.300 0.027 0.000 1.218 306 P CA -1.117 61.998 63.100 0.025 0.000 0.780 306 P CB 0.842 32.560 31.700 0.031 0.000 0.901 307 P HA -0.065 nan 4.420 nan 0.000 0.222 307 P C -0.136 177.185 177.300 0.035 0.000 1.153 307 P CA 1.173 64.286 63.100 0.023 0.000 0.798 307 P CB 0.142 31.850 31.700 0.013 0.000 0.796 308 N N 0.745 119.478 118.700 0.055 0.000 2.757 308 N HA 0.230 4.970 4.740 -0.000 0.000 0.296 308 N C -2.716 172.901 175.510 0.177 0.000 1.874 308 N CA -1.456 51.659 53.050 0.108 0.000 0.885 308 N CB 0.704 39.222 38.487 0.051 0.000 1.242 308 N HN 0.245 nan 8.380 nan 0.000 0.488 309 P HA 0.092 nan 4.420 nan 0.000 0.278 309 P C 0.306 177.610 177.300 0.007 0.000 1.238 309 P CA -0.270 62.864 63.100 0.056 0.000 0.794 309 P CB 2.378 34.096 31.700 0.029 0.000 0.955 310 V N 2.024 121.901 119.914 -0.060 0.000 3.048 310 V HA 0.051 4.171 4.120 -0.000 0.000 0.241 310 V C 1.181 177.225 176.094 -0.082 0.000 1.129 310 V CA 0.904 63.115 62.300 -0.148 0.000 1.128 310 V CB 0.624 32.310 31.823 -0.228 0.000 0.849 310 V HN 0.592 nan 8.190 nan 0.000 0.475 311 V N 0.000 119.883 119.914 -0.052 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 311 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556