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 1l2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLKNVTKT YKMGEEIIYA LKNVNLNIKE GEFVSIMGPS GSGKSTMLNI DATA SEQUENCE IGCLDKPTEG EVYIDNIKTN DLDDDELTKI RRDKIGFVFQ QFNLIPLLTA DATA SEQUENCE LENVELPLIF KYRGAMSGEE RRKRALECLK MAELEERFAN HKPNQLSGGQ DATA SEQUENCE QQRVAIARAL ANNPPIILAD QPTGALDSKT GEKIMQLLKK LNEEDGKTVV DATA SEQUENCE VVTHDINVAR FGERIIYLKD GEVEREEKLR 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 I N 1.487 122.079 120.570 0.037 0.000 2.533 2 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 2 I C -0.984 175.174 176.117 0.068 0.000 1.056 2 I CA -0.545 60.788 61.300 0.055 0.000 1.057 2 I CB 2.152 40.172 38.000 0.033 0.000 1.240 2 I HN 0.105 nan 8.210 nan 0.000 0.423 3 K N 7.291 127.762 120.400 0.119 0.000 2.535 3 K HA 0.611 4.931 4.320 -0.000 0.000 0.250 3 K C -1.953 174.755 176.600 0.179 0.000 0.948 3 K CA -0.549 55.816 56.287 0.131 0.000 0.796 3 K CB 1.806 34.370 32.500 0.106 0.000 1.216 3 K HN 0.582 nan 8.250 nan 0.000 0.432 4 L N 4.225 125.519 121.223 0.118 0.000 2.305 4 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 4 L C -0.394 176.540 176.870 0.107 0.000 1.013 4 L CA -0.731 54.171 54.840 0.103 0.000 0.819 4 L CB 1.612 43.710 42.059 0.064 0.000 1.227 4 L HN 0.531 nan 8.230 nan 0.000 0.417 5 K N 4.729 125.207 120.400 0.130 0.000 2.449 5 K HA 0.154 4.474 4.320 -0.000 0.000 0.257 5 K C 0.235 176.882 176.600 0.078 0.000 0.989 5 K CA -0.340 56.016 56.287 0.115 0.000 0.916 5 K CB 0.511 33.120 32.500 0.182 0.000 1.136 5 K HN 0.674 nan 8.250 nan 0.000 0.439 6 N N 2.859 121.592 118.700 0.055 0.000 2.705 6 N HA -0.163 4.576 4.740 -0.000 0.000 0.255 6 N C -1.120 174.414 175.510 0.040 0.000 1.008 6 N CA 0.083 53.158 53.050 0.042 0.000 0.742 6 N CB -0.295 38.215 38.487 0.038 0.000 0.906 6 N HN 0.176 nan 8.380 nan 0.000 0.541 7 V N 1.659 121.598 119.914 0.041 0.000 2.488 7 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 7 V C 0.795 176.914 176.094 0.043 0.000 1.046 7 V CA 0.304 62.625 62.300 0.035 0.000 0.986 7 V CB 1.562 33.405 31.823 0.033 0.000 0.989 7 V HN 0.268 nan 8.190 nan 0.000 0.475 8 T N 5.177 119.756 114.554 0.041 0.000 2.861 8 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 8 T C -0.643 174.063 174.700 0.010 0.000 1.003 8 T CA -0.751 61.392 62.100 0.071 0.000 0.977 8 T CB 1.663 70.605 68.868 0.124 0.000 0.996 8 T HN 0.564 nan 8.240 nan 0.000 0.448 9 K N 2.686 123.080 120.400 -0.009 0.000 2.579 9 K HA 0.569 4.888 4.320 -0.000 0.000 0.250 9 K C -0.583 175.855 176.600 -0.270 0.000 0.952 9 K CA -0.476 55.718 56.287 -0.155 0.000 0.857 9 K CB 0.732 33.160 32.500 -0.120 0.000 1.123 9 K HN 0.754 nan 8.250 nan 0.000 0.433 10 T N 0.493 114.793 114.554 -0.424 0.000 2.912 10 T HA 0.611 4.960 4.350 -0.000 0.000 0.288 10 T C -0.725 173.597 174.700 -0.631 0.000 1.030 10 T CA -0.635 61.166 62.100 -0.498 0.000 1.020 10 T CB 0.787 69.332 68.868 -0.539 0.000 1.056 10 T HN 0.341 nan 8.240 nan 0.000 0.480 11 Y N -0.150 120.057 120.300 -0.155 0.000 2.462 11 Y HA 0.631 5.181 4.550 -0.000 0.000 0.346 11 Y C 0.006 175.843 175.900 -0.105 0.000 0.976 11 Y CA -1.261 56.780 58.100 -0.098 0.000 1.044 11 Y CB 2.369 40.791 38.460 -0.063 0.000 1.230 11 Y HN 0.588 nan 8.280 nan 0.000 0.455 12 K N 3.241 123.691 120.400 0.085 0.000 2.292 12 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 12 K C -1.312 175.311 176.600 0.038 0.000 1.062 12 K CA -0.316 55.986 56.287 0.025 0.000 0.916 12 K CB 0.391 32.891 32.500 -0.000 0.000 1.166 12 K HN 0.537 nan 8.250 nan 0.000 0.458 13 M N 4.494 124.109 119.600 0.026 0.000 2.103 13 M HA 0.279 4.759 4.480 -0.000 0.000 0.350 13 M C 0.742 177.047 176.300 0.007 0.000 1.100 13 M CA 0.018 55.326 55.300 0.014 0.000 1.042 13 M CB 0.067 32.673 32.600 0.010 0.000 1.368 13 M HN 0.916 nan 8.290 nan 0.000 0.404 14 G N 3.554 112.357 108.800 0.005 0.000 2.609 14 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.288 14 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.288 14 G C 0.575 175.477 174.900 0.003 0.000 1.211 14 G CA 0.567 45.669 45.100 0.003 0.000 0.963 14 G HN 0.540 nan 8.290 nan 0.000 0.541 15 E N 1.238 121.441 120.200 0.005 0.000 2.526 15 E HA 0.293 4.643 4.350 -0.000 0.000 0.208 15 E C 0.812 177.416 176.600 0.007 0.000 0.997 15 E CA 0.725 57.127 56.400 0.005 0.000 0.961 15 E CB 0.328 30.032 29.700 0.006 0.000 1.030 15 E HN 0.551 nan 8.360 nan 0.000 0.483 16 E N 0.350 120.555 120.200 0.009 0.000 2.313 16 E HA 0.245 4.594 4.350 -0.000 0.000 0.272 16 E C -0.768 175.833 176.600 0.001 0.000 1.038 16 E CA -0.513 55.895 56.400 0.013 0.000 0.863 16 E CB 0.709 30.420 29.700 0.018 0.000 1.060 16 E HN -0.032 nan 8.360 nan 0.000 0.402 17 I N 4.482 125.050 120.570 -0.003 0.000 2.377 17 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 17 I C -0.344 175.735 176.117 -0.062 0.000 0.987 17 I CA -0.309 60.949 61.300 -0.069 0.000 1.185 17 I CB 1.510 39.445 38.000 -0.110 0.000 1.341 17 I HN 0.462 nan 8.210 nan 0.000 0.455 18 I N 6.490 126.998 120.570 -0.103 0.000 2.418 18 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 18 I C -1.201 174.847 176.117 -0.116 0.000 1.008 18 I CA -0.761 60.535 61.300 -0.006 0.000 1.104 18 I CB 1.195 39.257 38.000 0.104 0.000 1.264 18 I HN 0.400 nan 8.210 nan 0.000 0.438 19 Y N 4.904 125.250 120.300 0.077 0.000 2.594 19 Y HA 0.316 4.866 4.550 -0.000 0.000 0.342 19 Y C 1.246 177.197 175.900 0.084 0.000 1.010 19 Y CA -0.345 57.786 58.100 0.052 0.000 1.270 19 Y CB 1.415 39.894 38.460 0.031 0.000 1.125 19 Y HN 0.723 nan 8.280 nan 0.000 0.513 20 A N 3.728 126.664 122.820 0.195 0.000 1.930 20 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 20 A C 0.450 178.132 177.584 0.163 0.000 1.175 20 A CA 1.180 53.348 52.037 0.219 0.000 0.627 20 A CB -0.007 19.194 19.000 0.335 0.000 0.815 20 A HN 0.635 nan 8.150 nan 0.000 0.443 21 L N -1.215 120.095 121.223 0.145 0.000 2.455 21 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 21 L C -0.589 176.374 176.870 0.155 0.000 0.968 21 L CA -0.603 54.309 54.840 0.120 0.000 0.827 21 L CB 2.377 44.485 42.059 0.081 0.000 1.317 21 L HN 0.116 nan 8.230 nan 0.000 0.407 22 K N 3.774 124.240 120.400 0.109 0.000 2.579 22 K HA 0.294 4.614 4.320 -0.000 0.000 0.250 22 K C -0.606 176.007 176.600 0.021 0.000 0.952 22 K CA -0.439 55.889 56.287 0.068 0.000 0.857 22 K CB 0.859 33.321 32.500 -0.065 0.000 1.123 22 K HN 0.701 nan 8.250 nan 0.000 0.433 23 N N 1.447 120.166 118.700 0.032 0.000 2.714 23 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 23 N C -0.009 175.516 175.510 0.025 0.000 1.014 23 N CA 1.241 54.303 53.050 0.020 0.000 0.735 23 N CB -1.440 37.045 38.487 -0.003 0.000 0.924 23 N HN 0.488 nan 8.380 nan 0.000 0.540 24 V N -1.772 118.163 119.914 0.036 0.000 2.649 24 V HA 0.517 4.636 4.120 -0.000 0.000 0.292 24 V C 0.559 176.676 176.094 0.038 0.000 1.055 24 V CA -0.649 61.673 62.300 0.037 0.000 1.023 24 V CB 1.926 33.775 31.823 0.043 0.000 0.992 24 V HN 0.147 nan 8.190 nan 0.000 0.480 25 N N 3.303 122.025 118.700 0.036 0.000 2.314 25 N HA 0.762 5.502 4.740 -0.000 0.000 0.294 25 N C -1.470 174.062 175.510 0.036 0.000 1.029 25 N CA -0.329 52.743 53.050 0.038 0.000 0.845 25 N CB 2.369 40.875 38.487 0.030 0.000 1.321 25 N HN 0.791 nan 8.380 nan 0.000 0.481 26 L N 2.185 123.433 121.223 0.040 0.000 2.513 26 L HA 0.460 4.800 4.340 -0.000 0.000 0.261 26 L C -1.627 175.264 176.870 0.035 0.000 0.945 26 L CA -0.415 54.446 54.840 0.035 0.000 0.848 26 L CB 1.966 44.046 42.059 0.036 0.000 1.334 26 L HN 0.456 nan 8.230 nan 0.000 0.407 27 N N 6.049 124.764 118.700 0.026 0.000 2.549 27 N HA 0.511 5.251 4.740 -0.000 0.000 0.281 27 N C -1.463 174.057 175.510 0.018 0.000 1.084 27 N CA -0.271 52.791 53.050 0.020 0.000 0.862 27 N CB 2.061 40.553 38.487 0.008 0.000 1.333 27 N HN 0.469 nan 8.380 nan 0.000 0.523 28 I N 2.435 123.017 120.570 0.019 0.000 2.362 28 I HA 0.248 4.417 4.170 -0.000 0.000 0.289 28 I C 0.407 176.532 176.117 0.013 0.000 0.994 28 I CA -0.664 60.646 61.300 0.016 0.000 1.158 28 I CB 1.280 39.286 38.000 0.011 0.000 1.315 28 I HN 0.096 nan 8.210 nan 0.000 0.451 29 K N 4.873 125.281 120.400 0.013 0.000 2.168 29 K HA 0.206 4.526 4.320 -0.000 0.000 0.258 29 K C 0.018 176.623 176.600 0.009 0.000 1.010 29 K CA -0.672 55.621 56.287 0.010 0.000 0.929 29 K CB 0.966 33.474 32.500 0.012 0.000 0.998 29 K HN 0.541 nan 8.250 nan 0.000 0.479 30 E N 0.310 120.514 120.200 0.006 0.000 2.415 30 E HA -0.001 4.349 4.350 -0.000 0.000 0.263 30 E C 0.500 177.104 176.600 0.007 0.000 0.995 30 E CA 0.667 57.069 56.400 0.003 0.000 0.915 30 E CB 0.054 29.756 29.700 0.003 0.000 0.951 30 E HN 0.763 nan 8.360 nan 0.000 0.449 31 G N 3.616 112.417 108.800 0.001 0.000 2.159 31 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 31 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 31 G C 0.147 175.067 174.900 0.033 0.000 0.977 31 G CA 0.413 45.520 45.100 0.011 0.000 0.652 31 G HN 0.633 nan 8.290 nan 0.000 0.531 32 E N -0.665 119.554 120.200 0.031 0.000 2.343 32 E HA 0.607 4.957 4.350 -0.000 0.000 0.269 32 E C -0.758 175.899 176.600 0.096 0.000 1.047 32 E CA -0.962 55.479 56.400 0.068 0.000 0.874 32 E CB 0.452 30.182 29.700 0.050 0.000 1.033 32 E HN 0.210 nan 8.360 nan 0.000 0.409 33 F N 4.765 124.716 119.950 0.001 0.000 2.382 33 F HA 0.386 4.913 4.527 0.000 0.000 0.361 33 F C -1.305 174.493 175.800 -0.004 0.000 1.109 33 F CA -0.828 57.174 58.000 0.002 0.000 1.031 33 F CB 0.913 39.928 39.000 0.024 0.000 1.234 33 F HN 0.165 nan 8.300 nan 0.000 0.445 34 V N 4.408 124.508 119.914 0.311 0.000 2.604 34 V HA 0.457 4.577 4.120 -0.000 0.000 0.305 34 V C -0.454 175.737 176.094 0.163 0.000 1.043 34 V CA -0.620 61.788 62.300 0.181 0.000 0.888 34 V CB 2.052 33.914 31.823 0.065 0.000 0.995 34 V HN 0.727 nan 8.190 nan 0.000 0.429 35 S N 4.713 120.466 115.700 0.088 0.000 2.537 35 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 35 S C -0.558 173.990 174.600 -0.088 0.000 1.092 35 S CA -0.480 57.733 58.200 0.021 0.000 1.048 35 S CB 1.429 64.634 63.200 0.007 0.000 1.053 35 S HN 0.524 nan 8.310 nan 0.000 0.501 36 I N 2.963 123.465 120.570 -0.113 0.000 2.466 36 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 36 I C -0.498 175.505 176.117 -0.189 0.000 1.026 36 I CA -0.258 60.950 61.300 -0.155 0.000 1.078 36 I CB 1.439 39.381 38.000 -0.097 0.000 1.249 36 I HN 0.368 nan 8.210 nan 0.000 0.429 37 M N 3.914 123.355 119.600 -0.265 0.000 2.727 37 M HA 0.864 5.344 4.480 -0.000 0.000 0.300 37 M C -0.152 176.143 176.300 -0.010 0.000 1.246 37 M CA -0.711 54.486 55.300 -0.171 0.000 0.835 37 M CB 2.804 35.262 32.600 -0.237 0.000 1.755 37 M HN 0.731 nan 8.290 nan 0.000 0.473 38 G N 0.858 109.740 108.800 0.137 0.000 2.358 38 G HA2 0.340 4.300 3.960 -0.000 0.000 0.303 38 G HA3 0.340 4.300 3.960 -0.000 0.000 0.303 38 G C -3.535 171.509 174.900 0.240 0.000 1.537 38 G CA -0.989 44.230 45.100 0.198 0.000 0.928 38 G HN 0.321 nan 8.290 nan 0.000 0.656 39 P HA 0.284 nan 4.420 nan 0.000 0.268 39 P C 0.537 177.947 177.300 0.184 0.000 1.208 39 P CA 0.021 63.214 63.100 0.154 0.000 0.777 39 P CB 0.741 32.497 31.700 0.094 0.000 0.875 40 S N 1.633 117.408 115.700 0.125 0.000 2.546 40 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 40 S C 1.447 176.106 174.600 0.099 0.000 1.290 40 S CA 0.992 59.268 58.200 0.127 0.000 1.069 40 S CB -1.405 61.813 63.200 0.029 0.000 0.846 40 S HN 0.886 nan 8.310 nan 0.000 0.495 41 G N 3.115 111.976 108.800 0.103 0.000 2.176 41 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 41 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 41 G C 0.975 175.927 174.900 0.087 0.000 0.979 41 G CA 0.894 46.041 45.100 0.079 0.000 0.641 41 G HN 1.613 nan 8.290 nan 0.000 0.530 42 S N -0.315 115.443 115.700 0.098 0.000 2.507 42 S HA 0.364 4.833 4.470 -0.000 0.000 0.235 42 S C 2.170 176.824 174.600 0.090 0.000 0.988 42 S CA 1.551 59.807 58.200 0.094 0.000 0.944 42 S CB 0.049 63.311 63.200 0.102 0.000 0.762 42 S HN 2.412 nan 8.310 nan 0.000 0.526 43 G N 0.998 109.851 108.800 0.089 0.000 2.159 43 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.170 43 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.170 43 G C 0.668 175.610 174.900 0.070 0.000 1.007 43 G CA 0.128 45.282 45.100 0.090 0.000 0.672 43 G HN 0.482 nan 8.290 nan 0.000 0.507 44 K N 0.686 121.116 120.400 0.050 0.000 2.009 44 K HA -0.031 4.288 4.320 -0.000 0.000 0.210 44 K C 2.560 179.179 176.600 0.031 0.000 1.049 44 K CA 1.765 58.062 56.287 0.017 0.000 0.929 44 K CB -0.276 32.204 32.500 -0.034 0.000 0.714 44 K HN 0.279 nan 8.250 nan 0.000 0.440 45 S N 0.555 116.285 115.700 0.051 0.000 2.383 45 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 45 S C 2.027 176.695 174.600 0.113 0.000 1.026 45 S CA 1.503 59.755 58.200 0.088 0.000 0.981 45 S CB -0.301 62.958 63.200 0.098 0.000 0.818 45 S HN 0.338 nan 8.310 nan 0.000 0.472 46 T N 2.521 117.139 114.554 0.108 0.000 2.684 46 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 46 T C 1.786 176.543 174.700 0.095 0.000 1.036 46 T CA 1.518 63.689 62.100 0.119 0.000 1.148 46 T CB -0.333 68.618 68.868 0.139 0.000 0.863 46 T HN 0.365 nan 8.240 nan 0.000 0.436 47 M N 0.323 119.970 119.600 0.079 0.000 2.067 47 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 47 M C 2.163 178.506 176.300 0.071 0.000 1.069 47 M CA 1.591 56.928 55.300 0.062 0.000 1.117 47 M CB -0.270 32.357 32.600 0.044 0.000 1.334 47 M HN 0.175 nan 8.290 nan 0.000 0.407 48 L N 1.237 122.507 121.223 0.079 0.000 2.083 48 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 48 L C 1.951 178.969 176.870 0.246 0.000 1.083 48 L CA 1.723 56.627 54.840 0.107 0.000 0.752 48 L CB -0.864 41.221 42.059 0.043 0.000 0.899 48 L HN 0.381 nan 8.230 nan 0.000 0.433 49 N N -0.489 118.338 118.700 0.212 0.000 2.188 49 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 49 N C 1.933 177.489 175.510 0.077 0.000 1.018 49 N CA 1.587 54.717 53.050 0.133 0.000 0.858 49 N CB -0.185 38.352 38.487 0.085 0.000 0.989 49 N HN 0.382 nan 8.380 nan 0.000 0.426 50 I N 0.855 121.469 120.570 0.073 0.000 2.202 50 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 50 I C 1.961 178.105 176.117 0.046 0.000 1.091 50 I CA 0.843 62.168 61.300 0.042 0.000 1.368 50 I CB -0.183 37.837 38.000 0.033 0.000 1.058 50 I HN 0.026 nan 8.210 nan 0.000 0.410 51 I N 0.772 121.382 120.570 0.067 0.000 2.264 51 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 51 I C 2.351 178.517 176.117 0.082 0.000 1.111 51 I CA 1.626 62.964 61.300 0.063 0.000 1.382 51 I CB -0.683 37.349 38.000 0.054 0.000 1.060 51 I HN 0.258 nan 8.210 nan 0.000 0.418 52 G N -0.998 107.889 108.800 0.145 0.000 2.848 52 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 52 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 52 G C 0.940 175.863 174.900 0.038 0.000 1.152 52 G CA 0.284 45.483 45.100 0.164 0.000 0.789 52 G HN 0.572 nan 8.290 nan 0.000 0.531 53 C N -0.911 118.399 119.300 0.018 0.000 4.432 53 C HA -0.141 4.318 4.460 -0.000 0.000 0.294 53 C C 1.871 176.839 174.990 -0.036 0.000 1.398 53 C CA 0.476 59.488 59.018 -0.010 0.000 1.988 53 C CB -2.444 25.294 27.740 -0.003 0.000 1.251 53 C HN 0.524 nan 8.230 nan 0.000 0.791 54 L N -0.510 120.676 121.223 -0.060 0.000 2.554 54 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 54 L C 0.721 177.568 176.870 -0.037 0.000 1.104 54 L CA 0.832 55.623 54.840 -0.082 0.000 0.866 54 L CB 0.046 41.996 42.059 -0.181 0.000 1.047 54 L HN 0.463 nan 8.230 nan 0.000 0.468 55 D N -0.370 120.019 120.400 -0.019 0.000 2.655 55 D HA 0.284 4.924 4.640 -0.000 0.000 0.229 55 D C -1.146 175.147 176.300 -0.012 0.000 1.229 55 D CA -0.485 53.514 54.000 -0.003 0.000 0.807 55 D CB 1.973 42.789 40.800 0.026 0.000 1.514 55 D HN -0.268 nan 8.370 nan 0.000 0.444 56 K N 2.370 122.756 120.400 -0.022 0.000 2.156 56 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 56 K C -2.262 174.310 176.600 -0.047 0.000 0.950 56 K CA -1.675 54.591 56.287 -0.035 0.000 0.849 56 K CB 1.729 34.205 32.500 -0.040 0.000 1.100 56 K HN 0.345 nan 8.250 nan 0.000 0.434 57 P HA 0.103 nan 4.420 nan 0.000 0.274 57 P C 0.197 177.456 177.300 -0.068 0.000 1.237 57 P CA -0.159 62.910 63.100 -0.052 0.000 0.793 57 P CB 0.659 32.340 31.700 -0.031 0.000 0.977 58 T N -0.824 113.679 114.554 -0.086 0.000 2.942 58 T HA -0.024 4.325 4.350 -0.000 0.000 0.265 58 T C 0.647 175.318 174.700 -0.047 0.000 1.062 58 T CA 1.155 63.201 62.100 -0.090 0.000 1.139 58 T CB 0.007 68.798 68.868 -0.129 0.000 0.883 58 T HN 0.564 nan 8.240 nan 0.000 0.468 59 E N -1.084 119.100 120.200 -0.026 0.000 2.412 59 E HA 0.480 4.830 4.350 -0.000 0.000 0.279 59 E C -0.667 175.934 176.600 0.001 0.000 0.984 59 E CA -0.214 56.182 56.400 -0.006 0.000 0.788 59 E CB 1.794 31.503 29.700 0.015 0.000 1.277 59 E HN 0.279 nan 8.360 nan 0.000 0.455 60 G N 1.675 110.479 108.800 0.006 0.000 2.655 60 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.680 60 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.680 60 G C -1.134 173.764 174.900 -0.004 0.000 1.302 60 G CA -0.286 44.823 45.100 0.016 0.000 0.872 60 G HN 0.538 nan 8.290 nan 0.000 0.540 61 E N -1.778 118.428 120.200 0.011 0.000 2.336 61 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 61 E C -0.732 175.816 176.600 -0.086 0.000 0.906 61 E CA -0.980 55.377 56.400 -0.071 0.000 0.781 61 E CB 2.833 32.495 29.700 -0.063 0.000 1.261 61 E HN 0.584 nan 8.360 nan 0.000 0.436 62 V N 1.989 121.740 119.914 -0.271 0.000 2.709 62 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 62 V C -1.516 174.341 176.094 -0.395 0.000 1.062 62 V CA -0.861 61.333 62.300 -0.176 0.000 0.901 62 V CB 0.969 32.735 31.823 -0.094 0.000 1.003 62 V HN 0.579 nan 8.190 nan 0.000 0.425 63 Y N 4.308 124.613 120.300 0.009 0.000 2.373 63 Y HA 0.689 5.238 4.550 -0.001 0.000 0.336 63 Y C -0.328 175.577 175.900 0.008 0.000 0.979 63 Y CA -0.992 57.113 58.100 0.008 0.000 1.080 63 Y CB 1.889 40.353 38.460 0.007 0.000 1.190 63 Y HN 0.335 nan 8.280 nan 0.000 0.446 64 I N 2.961 123.604 120.570 0.122 0.000 2.436 64 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 64 I C 0.057 176.218 176.117 0.074 0.000 1.010 64 I CA -0.893 60.454 61.300 0.079 0.000 1.098 64 I CB 1.571 39.598 38.000 0.045 0.000 1.266 64 I HN 0.736 nan 8.210 nan 0.000 0.434 65 D N 5.413 125.848 120.400 0.059 0.000 2.701 65 D HA -0.259 4.381 4.640 -0.000 0.000 0.235 65 D C 0.629 176.962 176.300 0.056 0.000 1.155 65 D CA 1.070 55.097 54.000 0.044 0.000 0.649 65 D CB -0.584 40.235 40.800 0.032 0.000 1.050 65 D HN 0.804 nan 8.370 nan 0.000 0.425 66 N N -1.845 116.903 118.700 0.080 0.000 2.909 66 N HA -0.234 4.506 4.740 -0.000 0.000 0.242 66 N C -0.028 175.567 175.510 0.143 0.000 0.975 66 N CA 1.336 54.441 53.050 0.091 0.000 0.921 66 N CB -1.363 37.149 38.487 0.043 0.000 1.112 66 N HN 0.541 nan 8.380 nan 0.000 0.581 67 I N 1.152 121.806 120.570 0.139 0.000 2.354 67 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 67 I C 0.795 176.965 176.117 0.088 0.000 0.989 67 I CA -0.565 60.800 61.300 0.108 0.000 1.188 67 I CB 1.797 39.828 38.000 0.053 0.000 1.342 67 I HN -0.120 nan 8.210 nan 0.000 0.457 68 K N 4.332 124.751 120.400 0.033 0.000 2.349 68 K HA 0.135 4.455 4.320 -0.000 0.000 0.289 68 K C 1.015 177.509 176.600 -0.175 0.000 1.064 68 K CA -0.049 56.081 56.287 -0.261 0.000 0.947 68 K CB 0.785 33.125 32.500 -0.265 0.000 1.007 68 K HN 0.818 nan 8.250 nan 0.000 0.478 69 T N 0.700 115.137 114.554 -0.194 0.000 3.067 69 T HA -0.039 4.311 4.350 -0.000 0.000 0.257 69 T C 1.254 175.889 174.700 -0.108 0.000 1.105 69 T CA 0.267 62.301 62.100 -0.110 0.000 1.104 69 T CB -0.081 68.743 68.868 -0.073 0.000 0.925 69 T HN 0.572 nan 8.240 nan 0.000 0.498 70 N N 2.638 121.247 118.700 -0.153 0.000 2.106 70 N HA -0.163 4.577 4.740 -0.000 0.000 0.200 70 N C 0.560 176.026 175.510 -0.074 0.000 1.014 70 N CA 2.087 55.067 53.050 -0.115 0.000 0.891 70 N CB -0.317 38.089 38.487 -0.135 0.000 1.069 70 N HN 0.592 nan 8.380 nan 0.000 0.490 71 D N 0.718 121.078 120.400 -0.067 0.000 2.427 71 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 71 D C 0.211 176.491 176.300 -0.033 0.000 1.157 71 D CA -0.007 53.967 54.000 -0.043 0.000 0.828 71 D CB 0.335 41.114 40.800 -0.035 0.000 0.974 71 D HN 0.223 nan 8.370 nan 0.000 0.498 72 L N 1.732 122.934 121.223 -0.035 0.000 2.397 72 L HA 0.126 4.466 4.340 -0.000 0.000 0.271 72 L C 0.742 177.601 176.870 -0.019 0.000 1.148 72 L CA -0.686 54.140 54.840 -0.023 0.000 0.825 72 L CB 0.567 42.613 42.059 -0.022 0.000 1.117 72 L HN -0.029 nan 8.230 nan 0.000 0.456 73 D N -0.030 120.362 120.400 -0.013 0.000 2.371 73 D HA -0.008 4.632 4.640 -0.000 0.000 0.242 73 D C 0.409 176.702 176.300 -0.012 0.000 1.218 73 D CA -0.536 53.456 54.000 -0.012 0.000 0.945 73 D CB 0.720 41.515 40.800 -0.008 0.000 1.137 73 D HN 0.383 nan 8.370 nan 0.000 0.464 74 D N -0.369 120.022 120.400 -0.015 0.000 2.190 74 D HA -0.143 4.496 4.640 -0.000 0.000 0.200 74 D C 1.052 177.345 176.300 -0.013 0.000 0.992 74 D CA 1.080 55.070 54.000 -0.017 0.000 0.854 74 D CB -0.159 40.628 40.800 -0.022 0.000 0.936 74 D HN 0.416 nan 8.370 nan 0.000 0.462 75 D N 0.018 120.414 120.400 -0.007 0.000 2.194 75 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 75 D C 1.974 178.281 176.300 0.012 0.000 0.964 75 D CA 0.508 54.508 54.000 0.000 0.000 0.846 75 D CB 0.027 40.829 40.800 0.004 0.000 0.962 75 D HN 0.128 nan 8.370 nan 0.000 0.490 76 E N 0.417 120.623 120.200 0.009 0.000 2.072 76 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 76 E C 2.403 179.010 176.600 0.012 0.000 0.985 76 E CA 0.240 56.648 56.400 0.014 0.000 0.801 76 E CB -0.194 29.510 29.700 0.007 0.000 0.750 76 E HN 0.324 nan 8.360 nan 0.000 0.452 77 L N 0.561 121.785 121.223 0.002 0.000 2.046 77 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 77 L C 2.494 179.367 176.870 0.006 0.000 1.077 77 L CA 1.402 56.241 54.840 -0.002 0.000 0.747 77 L CB -0.570 41.481 42.059 -0.012 0.000 0.896 77 L HN 0.125 nan 8.230 nan 0.000 0.432 78 T N -0.724 113.832 114.554 0.004 0.000 2.788 78 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 78 T C 1.904 176.622 174.700 0.031 0.000 1.044 78 T CA 1.456 63.561 62.100 0.008 0.000 1.139 78 T CB -0.096 68.768 68.868 -0.007 0.000 0.867 78 T HN 0.239 nan 8.240 nan 0.000 0.454 79 K N 0.630 121.054 120.400 0.040 0.000 2.057 79 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 79 K C 2.236 178.868 176.600 0.054 0.000 1.049 79 K CA 1.110 57.435 56.287 0.062 0.000 0.931 79 K CB -0.231 32.309 32.500 0.067 0.000 0.714 79 K HN 0.302 nan 8.250 nan 0.000 0.440 80 I N 0.696 121.289 120.570 0.038 0.000 2.142 80 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 80 I C 2.507 178.647 176.117 0.038 0.000 1.078 80 I CA 1.236 62.556 61.300 0.034 0.000 1.343 80 I CB -0.335 37.679 38.000 0.023 0.000 1.046 80 I HN 0.218 nan 8.210 nan 0.000 0.405 81 R N 0.649 121.171 120.500 0.036 0.000 2.096 81 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 81 R C 2.454 178.788 176.300 0.057 0.000 1.139 81 R CA 1.554 57.680 56.100 0.043 0.000 0.952 81 R CB -0.419 29.900 30.300 0.032 0.000 0.854 81 R HN 0.389 nan 8.270 nan 0.000 0.436 82 R N 0.274 120.812 120.500 0.063 0.000 2.105 82 R HA -0.122 4.217 4.340 -0.000 0.000 0.239 82 R C 1.674 178.019 176.300 0.075 0.000 1.135 82 R CA 1.607 57.756 56.100 0.081 0.000 0.967 82 R CB -0.145 30.215 30.300 0.100 0.000 0.861 82 R HN 0.353 nan 8.270 nan 0.000 0.442 83 D N -0.040 120.398 120.400 0.064 0.000 2.201 83 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 83 D C 1.678 178.001 176.300 0.037 0.000 0.961 83 D CA 0.811 54.842 54.000 0.051 0.000 0.861 83 D CB 0.084 40.911 40.800 0.044 0.000 0.997 83 D HN 0.032 nan 8.370 nan 0.000 0.486 84 K N 0.307 120.729 120.400 0.036 0.000 2.211 84 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 84 K C 1.011 177.626 176.600 0.025 0.000 1.052 84 K CA 0.241 56.544 56.287 0.027 0.000 0.973 84 K CB 0.982 33.498 32.500 0.028 0.000 0.766 84 K HN 0.208 nan 8.250 nan 0.000 0.466 85 I N 0.061 120.654 120.570 0.039 0.000 2.509 85 I HA 0.310 4.479 4.170 -0.000 0.000 0.293 85 I C -0.017 176.133 176.117 0.055 0.000 1.020 85 I CA -1.014 60.312 61.300 0.043 0.000 1.088 85 I CB 2.252 40.299 38.000 0.079 0.000 1.267 85 I HN -0.103 nan 8.210 nan 0.000 0.430 86 G N 5.120 113.934 108.800 0.023 0.000 2.468 86 G HA2 0.556 4.516 3.960 -0.000 0.000 0.315 86 G HA3 0.556 4.516 3.960 -0.000 0.000 0.315 86 G C -1.447 173.450 174.900 -0.006 0.000 1.203 86 G CA -0.269 44.844 45.100 0.021 0.000 0.962 86 G HN 0.392 nan 8.290 nan 0.000 0.476 87 F N 3.567 123.434 119.950 -0.138 0.000 2.427 87 F HA 0.517 5.043 4.527 -0.001 0.000 0.346 87 F C -0.099 175.500 175.800 -0.336 0.000 1.120 87 F CA -0.693 57.125 58.000 -0.303 0.000 1.033 87 F CB 2.028 40.739 39.000 -0.481 0.000 1.126 87 F HN 0.229 nan 8.300 nan 0.000 0.462 88 V N 7.336 127.023 119.914 -0.379 0.000 2.311 88 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 88 V C -0.201 175.839 176.094 -0.090 0.000 1.022 88 V CA -0.680 61.549 62.300 -0.118 0.000 0.830 88 V CB 0.235 31.987 31.823 -0.118 0.000 1.012 88 V HN 0.514 nan 8.190 nan 0.000 0.452 89 F N 2.243 122.387 119.950 0.324 0.000 2.410 89 F HA 0.188 4.714 4.527 -0.001 0.000 0.334 89 F C 1.617 177.536 175.800 0.199 0.000 1.134 89 F CA 0.186 58.383 58.000 0.328 0.000 1.227 89 F CB 0.793 39.943 39.000 0.249 0.000 1.194 89 F HN 0.502 nan 8.300 nan 0.000 0.571 90 Q N 1.123 121.096 119.800 0.288 0.000 2.123 90 Q HA -0.196 4.144 4.340 -0.000 0.000 0.199 90 Q C 1.688 177.575 176.000 -0.188 0.000 0.966 90 Q CA 1.340 57.197 55.803 0.090 0.000 0.845 90 Q CB -0.054 28.716 28.738 0.054 0.000 0.907 90 Q HN 0.805 nan 8.270 nan 0.000 0.439 91 Q N -1.184 118.530 119.800 -0.144 0.000 2.365 91 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 91 Q C -0.138 175.614 176.000 -0.413 0.000 0.929 91 Q CA 0.364 55.933 55.803 -0.390 0.000 0.948 91 Q CB 0.050 28.687 28.738 -0.168 0.000 1.043 91 Q HN 0.536 nan 8.270 nan 0.000 0.505 92 F N -1.602 118.437 119.950 0.149 0.000 2.565 92 F HA -0.494 4.033 4.527 -0.000 0.000 0.684 92 F C 0.515 176.346 175.800 0.051 0.000 0.487 92 F CA 0.767 58.846 58.000 0.132 0.000 0.725 92 F CB -1.549 37.489 39.000 0.064 0.000 1.613 92 F HN 0.208 nan 8.300 nan 0.000 0.264 93 N N 1.380 120.124 118.700 0.073 0.000 2.708 93 N HA -0.149 4.591 4.740 -0.000 0.000 0.255 93 N C -0.928 174.564 175.510 -0.030 0.000 1.046 93 N CA 1.159 54.139 53.050 -0.117 0.000 0.715 93 N CB -1.313 36.870 38.487 -0.506 0.000 0.895 93 N HN 0.390 nan 8.380 nan 0.000 0.545 94 L N 0.400 121.658 121.223 0.059 0.000 2.379 94 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 94 L C 1.067 177.952 176.870 0.025 0.000 1.084 94 L CA -0.859 54.016 54.840 0.059 0.000 0.802 94 L CB 0.722 42.833 42.059 0.086 0.000 1.175 94 L HN 0.030 nan 8.230 nan 0.000 0.448 95 I N 3.084 123.667 120.570 0.023 0.000 2.436 95 I HA 0.106 4.275 4.170 -0.000 0.000 0.289 95 I C -1.418 174.713 176.117 0.023 0.000 1.083 95 I CA -2.013 59.295 61.300 0.013 0.000 1.372 95 I CB 0.575 38.586 38.000 0.019 0.000 1.408 95 I HN 0.343 nan 8.210 nan 0.000 0.516 96 P HA -0.136 nan 4.420 nan 0.000 0.216 96 P C 1.607 178.922 177.300 0.024 0.000 1.153 96 P CA 1.423 64.537 63.100 0.022 0.000 0.858 96 P CB 0.295 32.002 31.700 0.012 0.000 0.789 97 L N -2.383 118.852 121.223 0.019 0.000 2.591 97 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 97 L C 0.890 177.776 176.870 0.026 0.000 1.133 97 L CA -0.081 54.771 54.840 0.020 0.000 0.880 97 L CB -0.298 41.769 42.059 0.014 0.000 1.033 97 L HN -0.025 nan 8.230 nan 0.000 0.450 98 L N -0.212 121.030 121.223 0.033 0.000 2.334 98 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 98 L C 0.824 177.723 176.870 0.047 0.000 1.036 98 L CA -0.560 54.304 54.840 0.040 0.000 0.807 98 L CB 1.732 43.818 42.059 0.044 0.000 1.231 98 L HN 0.095 nan 8.230 nan 0.000 0.438 99 T N -0.995 113.590 114.554 0.051 0.000 2.726 99 T HA 0.250 4.599 4.350 -0.000 0.000 0.294 99 T C 1.265 176.007 174.700 0.069 0.000 1.013 99 T CA -0.006 62.134 62.100 0.067 0.000 0.996 99 T CB 1.190 70.098 68.868 0.067 0.000 1.016 99 T HN 0.656 nan 8.240 nan 0.000 0.529 100 A N 0.503 123.374 122.820 0.084 0.000 1.883 100 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 100 A C 2.230 179.847 177.584 0.055 0.000 1.186 100 A CA 1.816 53.893 52.037 0.066 0.000 0.624 100 A CB -1.181 17.863 19.000 0.073 0.000 0.822 100 A HN 0.821 nan 8.150 nan 0.000 0.444 101 L N 0.056 121.313 121.223 0.058 0.000 2.017 101 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 101 L C 2.289 179.186 176.870 0.044 0.000 1.073 101 L CA 2.542 57.410 54.840 0.046 0.000 0.745 101 L CB -0.685 41.399 42.059 0.042 0.000 0.894 101 L HN 0.550 nan 8.230 nan 0.000 0.432 102 E N -0.811 119.416 120.200 0.046 0.000 2.110 102 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 102 E C 1.964 178.597 176.600 0.056 0.000 0.988 102 E CA 1.076 57.503 56.400 0.046 0.000 0.804 102 E CB -0.249 29.478 29.700 0.044 0.000 0.745 102 E HN 0.539 nan 8.360 nan 0.000 0.458 103 N N 0.419 119.153 118.700 0.057 0.000 2.166 103 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 103 N C 1.847 177.399 175.510 0.069 0.000 1.019 103 N CA 0.994 54.083 53.050 0.064 0.000 0.856 103 N CB 0.141 38.664 38.487 0.059 0.000 0.993 103 N HN 0.042 nan 8.380 nan 0.000 0.426 104 V N 1.411 121.360 119.914 0.058 0.000 2.488 104 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 104 V C 1.973 178.101 176.094 0.056 0.000 1.046 104 V CA 1.266 63.599 62.300 0.056 0.000 1.053 104 V CB -0.324 31.523 31.823 0.040 0.000 0.679 104 V HN 0.244 nan 8.190 nan 0.000 0.458 105 E N -0.111 120.119 120.200 0.049 0.000 2.150 105 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 105 E C 2.137 178.770 176.600 0.056 0.000 0.985 105 E CA 0.874 57.298 56.400 0.040 0.000 0.814 105 E CB -0.179 29.536 29.700 0.026 0.000 0.752 105 E HN 0.335 nan 8.360 nan 0.000 0.466 106 L N 1.297 122.574 121.223 0.090 0.000 2.010 106 L HA -0.209 4.131 4.340 -0.000 0.000 0.219 106 L C -0.910 176.088 176.870 0.214 0.000 1.077 106 L CA 2.236 57.173 54.840 0.161 0.000 0.773 106 L CB -1.126 41.034 42.059 0.168 0.000 0.892 106 L HN 0.075 nan 8.230 nan 0.000 0.436 107 P HA -0.147 nan 4.420 nan 0.000 0.218 107 P C 2.055 179.432 177.300 0.128 0.000 1.148 107 P CA 1.304 64.507 63.100 0.171 0.000 0.822 107 P CB -0.019 31.756 31.700 0.125 0.000 0.784 108 L N -1.408 119.854 121.223 0.065 0.000 2.083 108 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 108 L C 2.363 179.201 176.870 -0.054 0.000 1.083 108 L CA 1.264 56.115 54.840 0.017 0.000 0.752 108 L CB -0.812 41.250 42.059 0.006 0.000 0.899 108 L HN -0.063 nan 8.230 nan 0.000 0.433 109 I N -0.979 119.503 120.570 -0.146 0.000 2.361 109 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 109 I C 0.925 176.623 176.117 -0.698 0.000 1.133 109 I CA 1.486 62.517 61.300 -0.449 0.000 1.413 109 I CB -0.011 37.612 38.000 -0.627 0.000 1.073 109 I HN 0.148 nan 8.210 nan 0.000 0.424 110 F N 0.769 120.730 119.950 0.018 0.000 2.850 110 F HA 0.266 4.793 4.527 -0.000 0.000 0.306 110 F C 0.787 176.614 175.800 0.046 0.000 1.162 110 F CA -0.439 57.568 58.000 0.011 0.000 1.327 110 F CB 0.099 39.099 39.000 -0.000 0.000 0.953 110 F HN -0.190 nan 8.300 nan 0.000 0.507 111 K N 0.865 121.345 120.400 0.133 0.000 2.268 111 K HA 0.116 4.436 4.320 -0.000 0.000 0.276 111 K C -0.185 176.543 176.600 0.213 0.000 1.080 111 K CA -0.437 55.938 56.287 0.147 0.000 0.910 111 K CB 0.159 32.714 32.500 0.091 0.000 1.163 111 K HN 0.425 nan 8.250 nan 0.000 0.465 112 Y N 5.803 126.135 120.300 0.053 0.000 2.885 112 Y HA -0.024 4.527 4.550 0.001 0.000 0.380 112 Y C 0.973 176.887 175.900 0.023 0.000 1.064 112 Y CA -0.777 57.346 58.100 0.037 0.000 1.676 112 Y CB 0.096 38.585 38.460 0.047 0.000 1.633 112 Y HN 0.626 nan 8.280 nan 0.000 0.473 113 R N -0.229 120.312 120.500 0.068 0.000 2.013 113 R HA 0.126 4.466 4.340 -0.000 0.000 0.201 113 R C 1.611 177.858 176.300 -0.089 0.000 1.312 113 R CA 1.130 57.200 56.100 -0.050 0.000 1.076 113 R CB -0.961 29.336 30.300 -0.005 0.000 0.817 113 R HN 0.509 nan 8.270 nan 0.000 0.494 114 G N -0.980 107.817 108.800 -0.006 0.000 2.727 114 G HA2 0.501 4.461 3.960 -0.000 0.000 0.212 114 G HA3 0.501 4.461 3.960 -0.000 0.000 0.212 114 G C -1.120 173.822 174.900 0.069 0.000 2.076 114 G CA 0.560 45.663 45.100 0.005 0.000 0.744 114 G HN 0.593 nan 8.290 nan 0.000 0.775 115 A N -0.705 122.140 122.820 0.041 0.000 2.534 115 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 115 A C -0.779 176.810 177.584 0.008 0.000 1.054 115 A CA -0.495 51.561 52.037 0.033 0.000 0.858 115 A CB 0.393 19.415 19.000 0.036 0.000 1.333 115 A HN 0.361 nan 8.150 nan 0.000 0.391 116 M N 2.373 121.970 119.600 -0.004 0.000 2.277 116 M HA 0.440 4.919 4.480 -0.000 0.000 0.350 116 M C 1.039 177.329 176.300 -0.017 0.000 1.180 116 M CA -0.450 54.844 55.300 -0.009 0.000 1.103 116 M CB 1.753 34.346 32.600 -0.012 0.000 1.577 116 M HN 0.918 nan 8.290 nan 0.000 0.459 117 S N 1.496 117.189 115.700 -0.012 0.000 2.624 117 S HA 0.322 4.791 4.470 -0.000 0.000 0.263 117 S C 1.211 175.801 174.600 -0.017 0.000 1.287 117 S CA -0.304 57.888 58.200 -0.014 0.000 0.990 117 S CB 0.934 64.129 63.200 -0.009 0.000 0.950 117 S HN 0.879 nan 8.310 nan 0.000 0.561 118 G N 0.046 108.836 108.800 -0.017 0.000 2.422 118 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 118 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 118 G C 1.194 176.088 174.900 -0.011 0.000 1.146 118 G CA 0.740 45.830 45.100 -0.017 0.000 0.769 118 G HN 0.842 nan 8.290 nan 0.000 0.547 119 E N 0.328 120.523 120.200 -0.008 0.000 2.047 119 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 119 E C 2.470 179.067 176.600 -0.004 0.000 0.987 119 E CA 1.085 57.482 56.400 -0.005 0.000 0.799 119 E CB -0.080 29.617 29.700 -0.004 0.000 0.752 119 E HN 0.556 nan 8.360 nan 0.000 0.449 120 E N 0.476 120.674 120.200 -0.005 0.000 2.110 120 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 120 E C 2.127 178.726 176.600 -0.003 0.000 0.988 120 E CA 0.723 57.121 56.400 -0.003 0.000 0.804 120 E CB -0.032 29.665 29.700 -0.004 0.000 0.745 120 E HN 0.075 nan 8.360 nan 0.000 0.458 121 R N 0.938 121.434 120.500 -0.007 0.000 2.070 121 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 121 R C 2.475 178.775 176.300 -0.000 0.000 1.137 121 R CA 1.396 57.492 56.100 -0.007 0.000 0.945 121 R CB -0.054 30.236 30.300 -0.018 0.000 0.845 121 R HN 0.009 nan 8.270 nan 0.000 0.430 122 R N 0.910 121.410 120.500 -0.000 0.000 2.083 122 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 122 R C 2.269 178.573 176.300 0.006 0.000 1.137 122 R CA 2.179 58.281 56.100 0.004 0.000 0.951 122 R CB -0.230 30.072 30.300 0.003 0.000 0.851 122 R HN 0.132 nan 8.270 nan 0.000 0.434 123 K N 0.093 120.495 120.400 0.003 0.000 2.063 123 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 123 K C 2.250 178.854 176.600 0.005 0.000 1.048 123 K CA 1.790 58.079 56.287 0.004 0.000 0.928 123 K CB -0.172 32.329 32.500 0.002 0.000 0.713 123 K HN -0.031 nan 8.250 nan 0.000 0.442 124 R N 0.805 121.308 120.500 0.006 0.000 2.096 124 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 124 R C 1.908 178.214 176.300 0.011 0.000 1.127 124 R CA 1.824 57.928 56.100 0.008 0.000 0.968 124 R CB -0.859 29.446 30.300 0.008 0.000 0.861 124 R HN 0.322 nan 8.270 nan 0.000 0.440 125 A N 0.377 123.204 122.820 0.013 0.000 1.933 125 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 125 A C 2.285 179.879 177.584 0.016 0.000 1.175 125 A CA 1.410 53.457 52.037 0.017 0.000 0.628 125 A CB -0.553 18.459 19.000 0.020 0.000 0.814 125 A HN 0.361 nan 8.150 nan 0.000 0.444 126 L N -0.674 120.557 121.223 0.013 0.000 2.056 126 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 126 L C 2.587 179.462 176.870 0.010 0.000 1.078 126 L CA 1.509 56.357 54.840 0.012 0.000 0.749 126 L CB -0.554 41.510 42.059 0.009 0.000 0.901 126 L HN 0.481 nan 8.230 nan 0.000 0.433 127 E N -0.687 119.518 120.200 0.008 0.000 2.085 127 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 127 E C 2.305 178.909 176.600 0.005 0.000 0.994 127 E CA 1.636 58.040 56.400 0.006 0.000 0.801 127 E CB -0.238 29.465 29.700 0.005 0.000 0.743 127 E HN 0.551 nan 8.360 nan 0.000 0.453 128 C N 0.623 119.928 119.300 0.007 0.000 2.446 128 C HA -0.071 4.388 4.460 -0.000 0.000 0.277 128 C C 2.611 177.603 174.990 0.003 0.000 1.275 128 C CA 0.327 59.349 59.018 0.005 0.000 1.727 128 C CB -0.839 26.907 27.740 0.010 0.000 2.010 128 C HN 0.390 nan 8.230 nan 0.000 0.486 129 L N 0.891 122.118 121.223 0.008 0.000 2.093 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 129 L C 2.706 179.579 176.870 0.006 0.000 1.085 129 L CA 1.544 56.389 54.840 0.007 0.000 0.755 129 L CB -0.650 41.420 42.059 0.018 0.000 0.904 129 L HN 0.410 nan 8.230 nan 0.000 0.435 130 K N 0.393 120.797 120.400 0.007 0.000 2.025 130 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 130 K C 2.185 178.786 176.600 0.001 0.000 1.049 130 K CA 1.403 57.694 56.287 0.006 0.000 0.933 130 K CB -0.053 32.451 32.500 0.006 0.000 0.714 130 K HN 0.198 nan 8.250 nan 0.000 0.438 131 M N 0.338 119.937 119.600 -0.002 0.000 2.159 131 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 131 M C 1.946 178.237 176.300 -0.015 0.000 1.063 131 M CA 1.546 56.842 55.300 -0.007 0.000 1.110 131 M CB -0.136 32.459 32.600 -0.008 0.000 1.374 131 M HN 0.241 nan 8.290 nan 0.000 0.411 132 A N -0.409 122.400 122.820 -0.018 0.000 2.276 132 A HA -0.007 4.312 4.320 -0.000 0.000 0.212 132 A C 0.498 178.063 177.584 -0.032 0.000 1.230 132 A CA 0.296 52.314 52.037 -0.031 0.000 0.844 132 A CB -0.324 18.654 19.000 -0.035 0.000 0.860 132 A HN 0.536 nan 8.150 nan 0.000 0.486 133 E N -2.474 117.716 120.200 -0.017 0.000 2.971 133 E HA -0.224 4.126 4.350 -0.000 0.000 0.278 133 E C -0.321 176.277 176.600 -0.003 0.000 1.009 133 E CA 0.764 57.158 56.400 -0.010 0.000 0.862 133 E CB -2.036 27.653 29.700 -0.020 0.000 1.436 133 E HN 0.507 nan 8.360 nan 0.000 0.434 134 L N 1.440 122.665 121.223 0.004 0.000 2.282 134 L HA 0.272 4.611 4.340 -0.000 0.000 0.288 134 L C 0.259 177.183 176.870 0.090 0.000 1.033 134 L CA -0.455 54.404 54.840 0.032 0.000 0.807 134 L CB 1.021 43.082 42.059 0.004 0.000 1.209 134 L HN -0.122 nan 8.230 nan 0.000 0.423 135 E N 2.504 122.810 120.200 0.177 0.000 2.452 135 E HA -0.083 4.267 4.350 -0.000 0.000 0.261 135 E C 0.882 177.522 176.600 0.067 0.000 0.987 135 E CA 0.621 57.099 56.400 0.129 0.000 0.926 135 E CB 0.464 30.254 29.700 0.149 0.000 0.934 135 E HN 0.673 nan 8.360 nan 0.000 0.452 136 E N 3.286 123.485 120.200 -0.002 0.000 2.171 136 E HA -0.317 4.033 4.350 -0.000 0.000 0.197 136 E C 1.626 178.182 176.600 -0.073 0.000 0.997 136 E CA 1.594 57.981 56.400 -0.021 0.000 0.810 136 E CB 0.081 29.766 29.700 -0.025 0.000 0.738 136 E HN 0.521 nan 8.360 nan 0.000 0.467 137 R N -0.703 119.678 120.500 -0.200 0.000 2.285 137 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 137 R C 1.248 177.298 176.300 -0.416 0.000 1.068 137 R CA 1.242 57.148 56.100 -0.323 0.000 1.004 137 R CB -0.347 29.679 30.300 -0.456 0.000 0.873 137 R HN 0.202 nan 8.270 nan 0.000 0.467 138 F N 0.595 120.490 119.950 -0.092 0.000 2.749 138 F HA 0.355 4.882 4.527 -0.001 0.000 0.300 138 F C 2.431 178.197 175.800 -0.056 0.000 1.103 138 F CA 0.084 57.932 58.000 -0.252 0.000 1.342 138 F CB 0.307 39.096 39.000 -0.352 0.000 1.098 138 F HN 0.100 nan 8.300 nan 0.000 0.586 139 A N 0.559 123.449 122.820 0.117 0.000 2.032 139 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 139 A C 1.782 179.441 177.584 0.125 0.000 1.165 139 A CA 1.863 53.961 52.037 0.101 0.000 0.645 139 A CB -0.507 18.527 19.000 0.056 0.000 0.807 139 A HN 0.325 nan 8.150 nan 0.000 0.453 140 N N -0.485 118.317 118.700 0.169 0.000 2.280 140 N HA 0.045 4.784 4.740 -0.000 0.000 0.192 140 N C -0.217 175.399 175.510 0.177 0.000 1.109 140 N CA 0.039 53.173 53.050 0.140 0.000 0.855 140 N CB -0.103 38.432 38.487 0.079 0.000 0.974 140 N HN 0.642 nan 8.380 nan 0.000 0.482 141 H N 1.069 120.189 119.070 0.083 0.000 2.582 141 H HA 0.184 4.739 4.556 -0.000 0.000 0.345 141 H C 0.390 175.756 175.328 0.063 0.000 1.104 141 H CA 0.120 56.222 56.048 0.091 0.000 1.390 141 H CB 1.505 31.360 29.762 0.155 0.000 1.461 141 H HN -0.147 nan 8.280 nan 0.000 0.551 142 K N 2.934 123.423 120.400 0.148 0.000 2.090 142 K HA 0.089 4.409 4.320 -0.000 0.000 0.250 142 K C -1.670 174.992 176.600 0.103 0.000 1.004 142 K CA -1.689 54.655 56.287 0.096 0.000 0.919 142 K CB 0.653 33.186 32.500 0.055 0.000 1.045 142 K HN 0.350 nan 8.250 nan 0.000 0.471 143 P HA -0.229 nan 4.420 nan 0.000 0.216 143 P C 0.606 177.946 177.300 0.068 0.000 1.154 143 P CA 1.536 64.675 63.100 0.065 0.000 0.865 143 P CB 0.042 31.780 31.700 0.063 0.000 0.789 144 N N -0.686 118.052 118.700 0.062 0.000 2.571 144 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 144 N C 0.983 176.534 175.510 0.067 0.000 1.154 144 N CA 0.974 54.058 53.050 0.056 0.000 0.907 144 N CB -0.969 37.542 38.487 0.040 0.000 0.977 144 N HN 0.301 nan 8.380 nan 0.000 0.449 145 Q N -0.193 119.667 119.800 0.100 0.000 2.198 145 Q HA 0.381 4.720 4.340 -0.000 0.000 0.209 145 Q C -0.409 175.734 176.000 0.239 0.000 0.848 145 Q CA -0.094 55.801 55.803 0.153 0.000 0.974 145 Q CB 0.849 29.661 28.738 0.123 0.000 1.115 145 Q HN 0.321 nan 8.270 nan 0.000 0.494 146 L N 0.465 121.752 121.223 0.107 0.000 2.341 146 L HA 0.444 4.784 4.340 -0.000 0.000 0.267 146 L C 0.365 177.205 176.870 -0.050 0.000 1.009 146 L CA -0.960 53.870 54.840 -0.017 0.000 0.819 146 L CB 1.945 43.960 42.059 -0.074 0.000 1.323 146 L HN 0.047 nan 8.230 nan 0.000 0.425 147 S N 0.178 115.801 115.700 -0.129 0.000 2.624 147 S HA 0.205 4.675 4.470 -0.000 0.000 0.263 147 S C 1.199 175.757 174.600 -0.070 0.000 1.287 147 S CA -0.067 58.082 58.200 -0.086 0.000 0.990 147 S CB 1.290 64.416 63.200 -0.123 0.000 0.950 147 S HN 0.804 nan 8.310 nan 0.000 0.561 148 G N 0.553 109.353 108.800 -0.000 0.000 2.440 148 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 148 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 148 G C 1.329 176.192 174.900 -0.060 0.000 1.154 148 G CA 0.651 45.799 45.100 0.080 0.000 0.767 148 G HN 1.014 nan 8.290 nan 0.000 0.552 149 G N -0.154 108.592 108.800 -0.091 0.000 2.421 149 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 149 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 149 G C 1.791 176.545 174.900 -0.244 0.000 1.143 149 G CA 0.920 45.932 45.100 -0.147 0.000 0.784 149 G HN 0.516 nan 8.290 nan 0.000 0.541 150 Q N -0.228 119.410 119.800 -0.270 0.000 2.119 150 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 150 Q C 2.707 178.517 176.000 -0.316 0.000 0.972 150 Q CA 1.118 56.725 55.803 -0.327 0.000 0.847 150 Q CB -0.122 28.339 28.738 -0.462 0.000 0.903 150 Q HN 0.545 nan 8.270 nan 0.000 0.433 151 Q N 0.420 120.011 119.800 -0.348 0.000 2.124 151 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 151 Q C 2.054 177.572 176.000 -0.803 0.000 0.977 151 Q CA 1.248 56.787 55.803 -0.439 0.000 0.850 151 Q CB -0.054 28.493 28.738 -0.319 0.000 0.901 151 Q HN 0.377 nan 8.270 nan 0.000 0.429 152 Q N 0.811 119.975 119.800 -1.060 0.000 2.124 152 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 152 Q C 1.890 177.656 176.000 -0.390 0.000 0.977 152 Q CA 1.197 56.432 55.803 -0.947 0.000 0.850 152 Q CB 0.160 28.582 28.738 -0.528 0.000 0.901 152 Q HN 0.225 nan 8.270 nan 0.000 0.429 153 R N -0.826 119.499 120.500 -0.292 0.000 2.115 153 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 153 R C 2.205 178.429 176.300 -0.128 0.000 1.111 153 R CA 1.173 57.172 56.100 -0.168 0.000 0.976 153 R CB 0.015 30.231 30.300 -0.141 0.000 0.870 153 R HN 0.155 nan 8.270 nan 0.000 0.445 154 V N 0.747 120.570 119.914 -0.152 0.000 2.427 154 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 154 V C 2.379 178.452 176.094 -0.035 0.000 1.051 154 V CA 1.853 64.108 62.300 -0.075 0.000 1.048 154 V CB -0.566 31.219 31.823 -0.064 0.000 0.666 154 V HN 0.371 nan 8.190 nan 0.000 0.456 155 A N 0.117 122.900 122.820 -0.062 0.000 1.902 155 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 155 A C 2.180 179.797 177.584 0.054 0.000 1.181 155 A CA 1.852 53.925 52.037 0.059 0.000 0.623 155 A CB -0.501 18.576 19.000 0.128 0.000 0.818 155 A HN 0.508 nan 8.150 nan 0.000 0.443 156 I N -0.347 120.216 120.570 -0.011 0.000 2.202 156 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 156 I C 2.975 179.086 176.117 -0.011 0.000 1.091 156 I CA 0.988 62.275 61.300 -0.021 0.000 1.368 156 I CB -0.367 37.602 38.000 -0.051 0.000 1.058 156 I HN 0.346 nan 8.210 nan 0.000 0.410 157 A N 0.801 123.614 122.820 -0.011 0.000 1.908 157 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 157 A C 2.448 180.045 177.584 0.022 0.000 1.181 157 A CA 1.830 53.868 52.037 0.001 0.000 0.627 157 A CB -0.688 18.312 19.000 -0.000 0.000 0.818 157 A HN 0.357 nan 8.150 nan 0.000 0.445 158 R N -0.407 120.119 120.500 0.043 0.000 2.096 158 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 158 R C 2.220 178.565 176.300 0.076 0.000 1.127 158 R CA 1.373 57.516 56.100 0.072 0.000 0.968 158 R CB -0.381 29.983 30.300 0.107 0.000 0.861 158 R HN 0.446 nan 8.270 nan 0.000 0.440 159 A N 0.754 123.612 122.820 0.063 0.000 1.972 159 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 159 A C 2.073 179.668 177.584 0.018 0.000 1.169 159 A CA 1.023 53.086 52.037 0.043 0.000 0.635 159 A CB -0.311 18.688 19.000 -0.001 0.000 0.810 159 A HN 0.344 nan 8.150 nan 0.000 0.446 160 L N -1.177 120.051 121.223 0.009 0.000 2.240 160 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 160 L C 2.968 179.846 176.870 0.013 0.000 1.106 160 L CA 0.514 55.353 54.840 -0.000 0.000 0.793 160 L CB -0.654 41.400 42.059 -0.008 0.000 0.927 160 L HN 0.403 nan 8.230 nan 0.000 0.446 161 A N 1.181 124.018 122.820 0.027 0.000 1.894 161 A HA -0.290 4.029 4.320 -0.000 0.000 0.220 161 A C 1.783 179.386 177.584 0.032 0.000 1.237 161 A CA 2.502 54.559 52.037 0.033 0.000 0.660 161 A CB -0.726 18.303 19.000 0.048 0.000 0.835 161 A HN 0.468 nan 8.150 nan 0.000 0.461 162 N N 0.026 118.750 118.700 0.040 0.000 2.421 162 N HA -0.011 4.729 4.740 -0.000 0.000 0.201 162 N C 0.243 175.768 175.510 0.026 0.000 1.198 162 N CA 0.656 53.729 53.050 0.039 0.000 0.838 162 N CB -0.603 37.917 38.487 0.054 0.000 1.011 162 N HN 0.574 nan 8.380 nan 0.000 0.463 163 N N 0.459 119.169 118.700 0.016 0.000 2.699 163 N HA -0.126 4.613 4.740 -0.000 0.000 0.256 163 N C -2.555 172.957 175.510 0.005 0.000 0.993 163 N CA 0.125 53.178 53.050 0.006 0.000 0.759 163 N CB -0.313 38.177 38.487 0.006 0.000 0.906 163 N HN 0.260 nan 8.380 nan 0.000 0.541 164 P HA 0.156 nan 4.420 nan 0.000 0.274 164 P C -2.007 175.286 177.300 -0.012 0.000 1.231 164 P CA -1.116 61.986 63.100 0.003 0.000 0.790 164 P CB 0.991 32.696 31.700 0.008 0.000 0.951 165 P HA 0.065 nan 4.420 nan 0.000 0.225 165 P C 0.474 177.753 177.300 -0.035 0.000 1.156 165 P CA 1.135 64.224 63.100 -0.018 0.000 0.787 165 P CB 0.448 32.143 31.700 -0.008 0.000 0.802 166 I N 0.412 120.961 120.570 -0.035 0.000 2.433 166 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 166 I C 0.133 176.202 176.117 -0.080 0.000 1.001 166 I CA -1.009 60.257 61.300 -0.057 0.000 1.119 166 I CB 2.261 40.241 38.000 -0.034 0.000 1.289 166 I HN -0.294 nan 8.210 nan 0.000 0.438 167 I N 6.993 127.482 120.570 -0.135 0.000 2.389 167 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 167 I C -0.761 175.210 176.117 -0.243 0.000 0.999 167 I CA -0.477 60.718 61.300 -0.175 0.000 1.129 167 I CB 1.540 39.425 38.000 -0.192 0.000 1.288 167 I HN 0.303 nan 8.210 nan 0.000 0.444 168 L N 6.598 127.635 121.223 -0.311 0.000 2.294 168 L HA 0.700 5.039 4.340 -0.000 0.000 0.283 168 L C -0.026 176.446 176.870 -0.664 0.000 1.015 168 L CA -0.561 53.992 54.840 -0.478 0.000 0.831 168 L CB 1.549 43.270 42.059 -0.563 0.000 1.217 168 L HN 0.617 nan 8.230 nan 0.000 0.420 169 A N 1.991 124.528 122.820 -0.471 0.000 2.291 169 A HA 0.428 4.748 4.320 -0.000 0.000 0.311 169 A C -0.821 176.571 177.584 -0.319 0.000 1.224 169 A CA -0.497 51.310 52.037 -0.383 0.000 0.821 169 A CB 0.815 19.674 19.000 -0.234 0.000 1.172 169 A HN 0.610 nan 8.150 nan 0.000 0.494 170 D N 2.809 123.025 120.400 -0.308 0.000 2.456 170 D HA 0.241 4.881 4.640 -0.000 0.000 0.219 170 D C -0.089 176.177 176.300 -0.056 0.000 1.126 170 D CA 0.516 54.420 54.000 -0.161 0.000 0.890 170 D CB 0.097 40.849 40.800 -0.080 0.000 1.025 170 D HN 0.610 nan 8.370 nan 0.000 0.511 171 Q N 2.326 122.086 119.800 -0.066 0.000 2.443 171 Q HA -0.164 4.176 4.340 -0.000 0.000 0.337 171 Q C -1.596 174.420 176.000 0.027 0.000 1.401 171 Q CA 0.215 56.006 55.803 -0.021 0.000 0.943 171 Q CB -0.633 28.105 28.738 -0.000 0.000 1.177 171 Q HN 0.534 nan 8.270 nan 0.000 0.394 172 P HA -0.165 nan 4.420 nan 0.000 0.228 172 P C 0.927 178.232 177.300 0.009 0.000 1.151 172 P CA 1.802 64.903 63.100 0.001 0.000 0.770 172 P CB 0.158 31.824 31.700 -0.056 0.000 0.786 173 T N -6.157 108.405 114.554 0.012 0.000 3.040 173 T HA 0.290 4.640 4.350 -0.000 0.000 0.266 173 T C 1.927 176.654 174.700 0.045 0.000 1.005 173 T CA 0.428 62.533 62.100 0.010 0.000 0.906 173 T CB -0.694 68.167 68.868 -0.012 0.000 1.082 173 T HN -0.009 nan 8.240 nan 0.000 0.531 174 G N 1.645 110.491 108.800 0.078 0.000 2.485 174 G HA2 0.059 4.019 3.960 -0.000 0.000 0.221 174 G HA3 0.059 4.019 3.960 -0.000 0.000 0.221 174 G C 1.318 176.280 174.900 0.103 0.000 1.115 174 G CA 0.614 45.772 45.100 0.097 0.000 0.751 174 G HN 0.790 nan 8.290 nan 0.000 0.567 175 A N -0.645 122.249 122.820 0.123 0.000 2.503 175 A HA 0.677 4.997 4.320 -0.000 0.000 0.263 175 A C 0.404 178.012 177.584 0.039 0.000 1.258 175 A CA -0.358 51.746 52.037 0.111 0.000 0.936 175 A CB 0.194 19.322 19.000 0.214 0.000 1.070 175 A HN 0.239 nan 8.150 nan 0.000 0.522 176 L N 1.294 122.531 121.223 0.023 0.000 2.334 176 L HA 0.339 4.678 4.340 -0.000 0.000 0.273 176 L C -0.339 176.533 176.870 0.003 0.000 1.013 176 L CA -1.171 53.666 54.840 -0.005 0.000 0.816 176 L CB 1.545 43.591 42.059 -0.022 0.000 1.278 176 L HN 0.408 nan 8.230 nan 0.000 0.431 177 D N 0.140 120.538 120.400 -0.004 0.000 2.360 177 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 177 D C 0.928 177.232 176.300 0.007 0.000 1.184 177 D CA -0.064 53.939 54.000 0.004 0.000 0.930 177 D CB 1.230 42.031 40.800 0.001 0.000 1.161 177 D HN 0.619 nan 8.370 nan 0.000 0.447 178 S N 0.743 116.451 115.700 0.015 0.000 2.399 178 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 178 S C 1.710 176.322 174.600 0.019 0.000 1.022 178 S CA 1.011 59.224 58.200 0.021 0.000 0.983 178 S CB -0.328 62.890 63.200 0.030 0.000 0.803 178 S HN 0.609 nan 8.310 nan 0.000 0.480 179 K N 1.035 121.445 120.400 0.015 0.000 2.025 179 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 179 K C 2.154 178.757 176.600 0.005 0.000 1.049 179 K CA 1.783 58.079 56.287 0.015 0.000 0.933 179 K CB -0.506 32.002 32.500 0.013 0.000 0.714 179 K HN 0.469 nan 8.250 nan 0.000 0.438 180 T N -0.235 114.316 114.554 -0.005 0.000 2.777 180 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 180 T C 1.784 176.466 174.700 -0.029 0.000 1.040 180 T CA 1.239 63.328 62.100 -0.018 0.000 1.141 180 T CB -0.495 68.356 68.868 -0.028 0.000 0.868 180 T HN 0.480 nan 8.240 nan 0.000 0.444 181 G N 1.433 110.217 108.800 -0.027 0.000 2.440 181 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 181 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 181 G C 1.457 176.313 174.900 -0.073 0.000 1.154 181 G CA 1.295 46.368 45.100 -0.045 0.000 0.767 181 G HN 0.539 nan 8.290 nan 0.000 0.552 182 E N 0.963 121.145 120.200 -0.030 0.000 2.085 182 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 182 E C 2.359 178.937 176.600 -0.037 0.000 0.994 182 E CA 1.529 57.924 56.400 -0.008 0.000 0.801 182 E CB -0.269 29.469 29.700 0.063 0.000 0.743 182 E HN 0.456 nan 8.360 nan 0.000 0.453 183 K N -0.091 120.294 120.400 -0.024 0.000 2.097 183 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 183 K C 2.028 178.594 176.600 -0.055 0.000 1.049 183 K CA 1.232 57.507 56.287 -0.020 0.000 0.933 183 K CB -0.136 32.357 32.500 -0.011 0.000 0.717 183 K HN 0.200 nan 8.250 nan 0.000 0.442 184 I N 1.026 121.546 120.570 -0.084 0.000 2.226 184 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 184 I C 2.150 178.171 176.117 -0.160 0.000 1.100 184 I CA 1.419 62.658 61.300 -0.102 0.000 1.374 184 I CB -0.703 37.238 38.000 -0.099 0.000 1.057 184 I HN 0.240 nan 8.210 nan 0.000 0.413 185 M N -0.180 119.239 119.600 -0.301 0.000 2.229 185 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 185 M C 2.098 178.161 176.300 -0.396 0.000 1.063 185 M CA 1.268 56.196 55.300 -0.619 0.000 1.114 185 M CB -1.153 30.573 32.600 -1.456 0.000 1.387 185 M HN 0.254 nan 8.290 nan 0.000 0.420 186 Q N -0.028 119.689 119.800 -0.139 0.000 2.172 186 Q HA -0.060 4.279 4.340 -0.000 0.000 0.200 186 Q C 2.207 178.239 176.000 0.053 0.000 0.964 186 Q CA 1.004 56.850 55.803 0.072 0.000 0.855 186 Q CB -0.641 28.149 28.738 0.087 0.000 0.918 186 Q HN 0.461 nan 8.270 nan 0.000 0.444 187 L N 0.228 121.451 121.223 -0.000 0.000 2.027 187 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 187 L C 2.069 178.950 176.870 0.018 0.000 1.074 187 L CA 1.438 56.280 54.840 0.004 0.000 0.745 187 L CB -0.580 41.466 42.059 -0.023 0.000 0.898 187 L HN 0.114 nan 8.230 nan 0.000 0.433 188 L N -0.262 120.967 121.223 0.010 0.000 2.083 188 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 188 L C 2.668 179.659 176.870 0.201 0.000 1.083 188 L CA 1.789 56.644 54.840 0.025 0.000 0.752 188 L CB -0.709 41.347 42.059 -0.005 0.000 0.899 188 L HN 0.379 nan 8.230 nan 0.000 0.433 189 K N 0.802 121.397 120.400 0.326 0.000 2.057 189 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 189 K C 2.262 178.986 176.600 0.207 0.000 1.049 189 K CA 1.423 57.938 56.287 0.378 0.000 0.931 189 K CB 0.013 32.719 32.500 0.344 0.000 0.714 189 K HN 0.102 nan 8.250 nan 0.000 0.440 190 K N 0.810 121.289 120.400 0.132 0.000 2.002 190 K HA -0.134 4.185 4.320 -0.000 0.000 0.209 190 K C 2.167 178.802 176.600 0.058 0.000 1.048 190 K CA 1.557 57.893 56.287 0.080 0.000 0.930 190 K CB -0.151 32.382 32.500 0.055 0.000 0.714 190 K HN 0.180 nan 8.250 nan 0.000 0.438 191 L N 0.946 122.191 121.223 0.038 0.000 2.083 191 L HA -0.210 4.129 4.340 -0.000 0.000 0.209 191 L C 2.404 179.278 176.870 0.006 0.000 1.083 191 L CA 1.437 56.281 54.840 0.006 0.000 0.752 191 L CB -0.700 41.343 42.059 -0.028 0.000 0.899 191 L HN 0.370 nan 8.230 nan 0.000 0.433 192 N N 0.327 119.044 118.700 0.029 0.000 2.062 192 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 192 N C 1.769 177.322 175.510 0.072 0.000 1.042 192 N CA 1.676 54.752 53.050 0.044 0.000 0.845 192 N CB 0.038 38.615 38.487 0.149 0.000 1.024 192 N HN 0.283 nan 8.380 nan 0.000 0.424 193 E N -0.275 119.985 120.200 0.100 0.000 2.046 193 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 193 E C 1.914 178.542 176.600 0.047 0.000 0.982 193 E CA 1.056 57.501 56.400 0.075 0.000 0.800 193 E CB -0.087 29.661 29.700 0.081 0.000 0.756 193 E HN 0.518 nan 8.360 nan 0.000 0.449 194 E N 0.536 120.762 120.200 0.042 0.000 2.076 194 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 194 E C 1.137 177.749 176.600 0.020 0.000 0.979 194 E CA 0.829 57.246 56.400 0.028 0.000 0.807 194 E CB 0.175 29.891 29.700 0.026 0.000 0.761 194 E HN 0.195 nan 8.360 nan 0.000 0.454 195 D N -0.805 119.605 120.400 0.017 0.000 2.349 195 D HA 0.071 4.711 4.640 -0.000 0.000 0.214 195 D C 0.927 177.229 176.300 0.003 0.000 1.063 195 D CA 0.583 54.587 54.000 0.007 0.000 0.847 195 D CB 0.977 41.778 40.800 0.001 0.000 0.933 195 D HN 0.258 nan 8.370 nan 0.000 0.513 196 G N 1.942 110.747 108.800 0.009 0.000 2.179 196 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 196 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 196 G C 0.263 175.158 174.900 -0.008 0.000 1.010 196 G CA 0.123 45.226 45.100 0.006 0.000 0.736 196 G HN 0.266 nan 8.290 nan 0.000 0.513 197 K N 0.423 120.810 120.400 -0.023 0.000 2.295 197 K HA 0.384 4.704 4.320 -0.000 0.000 0.270 197 K C 0.286 176.842 176.600 -0.075 0.000 1.011 197 K CA 0.097 56.353 56.287 -0.052 0.000 0.953 197 K CB 0.616 33.072 32.500 -0.074 0.000 0.956 197 K HN 0.114 nan 8.250 nan 0.000 0.477 198 T N 2.182 116.687 114.554 -0.082 0.000 2.743 198 T HA 0.247 4.597 4.350 -0.000 0.000 0.293 198 T C -0.324 174.270 174.700 -0.176 0.000 0.945 198 T CA -0.589 61.455 62.100 -0.094 0.000 1.030 198 T CB 0.625 69.460 68.868 -0.056 0.000 0.912 198 T HN 0.159 nan 8.240 nan 0.000 0.483 199 V N 4.487 124.231 119.914 -0.285 0.000 2.487 199 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 199 V C -0.326 175.538 176.094 -0.382 0.000 1.028 199 V CA -0.791 61.226 62.300 -0.472 0.000 0.860 199 V CB 1.915 33.133 31.823 -1.008 0.000 0.991 199 V HN 0.667 nan 8.190 nan 0.000 0.427 200 V N 5.432 125.177 119.914 -0.281 0.000 2.443 200 V HA 0.501 4.621 4.120 -0.000 0.000 0.293 200 V C -0.429 175.556 176.094 -0.181 0.000 1.021 200 V CA -0.548 61.651 62.300 -0.168 0.000 0.848 200 V CB 1.930 33.677 31.823 -0.126 0.000 0.998 200 V HN 0.605 nan 8.190 nan 0.000 0.424 201 V N 5.594 125.453 119.914 -0.092 0.000 2.448 201 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 201 V C -0.077 175.970 176.094 -0.079 0.000 1.025 201 V CA -0.680 61.570 62.300 -0.083 0.000 0.859 201 V CB 2.065 33.902 31.823 0.023 0.000 0.988 201 V HN 0.589 nan 8.190 nan 0.000 0.431 202 V N 4.358 124.198 119.914 -0.122 0.000 2.465 202 V HA 0.685 4.805 4.120 -0.000 0.000 0.279 202 V C 0.283 176.293 176.094 -0.140 0.000 1.045 202 V CA 0.215 62.435 62.300 -0.134 0.000 0.938 202 V CB 1.627 33.367 31.823 -0.139 0.000 0.986 202 V HN 1.008 nan 8.190 nan 0.000 0.467 203 T N 2.641 117.096 114.554 -0.165 0.000 2.840 203 T HA 0.390 4.740 4.350 -0.000 0.000 0.317 203 T C -0.164 174.441 174.700 -0.158 0.000 1.401 203 T CA -0.468 61.552 62.100 -0.134 0.000 1.028 203 T CB 1.398 70.245 68.868 -0.036 0.000 1.317 203 T HN 0.709 nan 8.240 nan 0.000 0.495 204 H N 1.212 120.295 119.070 0.022 0.000 2.652 204 H HA 0.306 4.862 4.556 -0.000 0.000 0.274 204 H C -0.270 175.081 175.328 0.040 0.000 1.021 204 H CA -0.117 55.951 56.048 0.033 0.000 1.187 204 H CB 0.624 30.406 29.762 0.033 0.000 1.505 204 H HN 0.449 nan 8.280 nan 0.000 0.530 205 D N 0.909 121.390 120.400 0.135 0.000 2.373 205 D HA 0.010 4.650 4.640 -0.000 0.000 0.227 205 D C 1.285 177.639 176.300 0.091 0.000 1.091 205 D CA -0.425 53.637 54.000 0.103 0.000 0.840 205 D CB 1.042 41.891 40.800 0.082 0.000 1.060 205 D HN -0.022 nan 8.370 nan 0.000 0.502 206 I N 4.573 125.200 120.570 0.095 0.000 2.264 206 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 206 I C 1.456 177.624 176.117 0.085 0.000 1.111 206 I CA 1.338 62.693 61.300 0.091 0.000 1.382 206 I CB -0.179 37.876 38.000 0.091 0.000 1.060 206 I HN 0.372 nan 8.210 nan 0.000 0.418 207 N N 0.019 118.774 118.700 0.092 0.000 2.244 207 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 207 N C 1.955 177.592 175.510 0.213 0.000 1.016 207 N CA 1.527 54.648 53.050 0.118 0.000 0.866 207 N CB -0.390 38.165 38.487 0.113 0.000 0.980 207 N HN 0.316 nan 8.380 nan 0.000 0.430 208 V N 1.556 121.568 119.914 0.163 0.000 2.323 208 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 208 V C 2.464 178.672 176.094 0.189 0.000 1.041 208 V CA 1.621 64.016 62.300 0.158 0.000 1.025 208 V CB -0.920 30.935 31.823 0.053 0.000 0.656 208 V HN 0.254 nan 8.190 nan 0.000 0.451 209 A N 0.077 122.961 122.820 0.106 0.000 1.940 209 A HA -0.257 4.062 4.320 -0.000 0.000 0.219 209 A C 2.273 179.880 177.584 0.039 0.000 1.176 209 A CA 1.803 53.873 52.037 0.055 0.000 0.631 209 A CB -0.586 18.417 19.000 0.006 0.000 0.814 209 A HN 0.513 nan 8.150 nan 0.000 0.446 210 R N -1.814 118.713 120.500 0.046 0.000 2.355 210 R HA -0.090 4.249 4.340 -0.000 0.000 0.219 210 R C 1.102 177.298 176.300 -0.173 0.000 1.107 210 R CA 0.968 57.036 56.100 -0.052 0.000 1.021 210 R CB -0.406 29.851 30.300 -0.072 0.000 0.852 210 R HN 0.590 nan 8.270 nan 0.000 0.475 211 F N 0.136 119.927 119.950 -0.265 0.000 2.558 211 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 211 F C 1.886 177.129 175.800 -0.928 0.000 1.119 211 F CA 0.360 58.057 58.000 -0.505 0.000 1.451 211 F CB -0.223 38.481 39.000 -0.493 0.000 1.091 211 F HN -0.017 nan 8.300 nan 0.000 0.563 212 G N -0.374 108.142 108.800 -0.472 0.000 2.616 212 G HA2 0.129 4.089 3.960 -0.000 0.000 0.268 212 G HA3 0.129 4.089 3.960 -0.000 0.000 0.268 212 G C 0.617 175.410 174.900 -0.178 0.000 1.213 212 G CA -0.335 44.553 45.100 -0.353 0.000 0.926 212 G HN 0.272 nan 8.290 nan 0.000 0.523 213 E N -0.744 119.436 120.200 -0.033 0.000 2.230 213 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 213 E C 1.044 177.642 176.600 -0.003 0.000 0.987 213 E CA 0.588 56.980 56.400 -0.013 0.000 0.841 213 E CB 0.180 29.904 29.700 0.040 0.000 0.783 213 E HN 0.562 nan 8.360 nan 0.000 0.481 214 R N -0.075 120.435 120.500 0.015 0.000 2.734 214 R HA 0.556 4.895 4.340 -0.000 0.000 0.271 214 R C -1.331 174.970 176.300 0.001 0.000 1.021 214 R CA -0.732 55.378 56.100 0.017 0.000 0.893 214 R CB 0.983 31.300 30.300 0.029 0.000 1.244 214 R HN -0.144 nan 8.270 nan 0.000 0.464 215 I N 2.174 122.735 120.570 -0.014 0.000 2.447 215 I HA 0.393 4.562 4.170 -0.000 0.000 0.287 215 I C -0.410 175.609 176.117 -0.164 0.000 1.023 215 I CA -0.956 60.262 61.300 -0.137 0.000 1.083 215 I CB 2.096 39.968 38.000 -0.213 0.000 1.245 215 I HN 0.428 nan 8.210 nan 0.000 0.434 216 I N 6.239 126.690 120.570 -0.198 0.000 2.331 216 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 216 I C -0.965 175.021 176.117 -0.217 0.000 0.998 216 I CA -0.504 60.737 61.300 -0.098 0.000 1.267 216 I CB 0.754 38.732 38.000 -0.037 0.000 1.386 216 I HN 0.392 nan 8.210 nan 0.000 0.476 217 Y N 6.360 126.675 120.300 0.026 0.000 2.331 217 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 217 Y C 0.013 175.931 175.900 0.030 0.000 0.992 217 Y CA -0.587 57.531 58.100 0.030 0.000 1.121 217 Y CB 1.247 39.725 38.460 0.029 0.000 1.184 217 Y HN 0.298 nan 8.280 nan 0.000 0.469 218 L N 3.602 124.921 121.223 0.161 0.000 2.344 218 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 218 L C -0.475 176.468 176.870 0.122 0.000 1.035 218 L CA -1.086 53.822 54.840 0.114 0.000 0.807 218 L CB 1.973 44.079 42.059 0.078 0.000 1.237 218 L HN 0.541 nan 8.230 nan 0.000 0.442 219 K N 1.635 122.090 120.400 0.093 0.000 2.589 219 K HA 0.145 4.465 4.320 -0.000 0.000 0.253 219 K C -1.338 175.302 176.600 0.066 0.000 0.974 219 K CA -0.514 55.821 56.287 0.080 0.000 0.835 219 K CB 1.095 33.635 32.500 0.067 0.000 1.272 219 K HN 0.629 nan 8.250 nan 0.000 0.444 220 D N 3.383 123.825 120.400 0.069 0.000 2.689 220 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 220 D C 0.629 176.973 176.300 0.074 0.000 1.148 220 D CA 2.002 56.043 54.000 0.068 0.000 0.656 220 D CB -1.004 39.827 40.800 0.052 0.000 1.050 220 D HN 1.123 nan 8.370 nan 0.000 0.426 221 G N -0.260 108.591 108.800 0.085 0.000 2.184 221 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 221 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 221 G C 0.074 175.015 174.900 0.069 0.000 0.975 221 G CA 0.783 45.938 45.100 0.091 0.000 0.642 221 G HN 0.535 nan 8.290 nan 0.000 0.536 222 E N -0.889 119.345 120.200 0.057 0.000 2.312 222 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 222 E C -0.269 176.364 176.600 0.054 0.000 0.894 222 E CA -1.138 55.289 56.400 0.044 0.000 0.773 222 E CB 2.558 32.273 29.700 0.025 0.000 1.241 222 E HN 0.059 nan 8.360 nan 0.000 0.432 223 V N 2.882 122.826 119.914 0.050 0.000 2.390 223 V HA -0.066 4.054 4.120 -0.000 0.000 0.260 223 V C 1.441 177.574 176.094 0.064 0.000 1.043 223 V CA 0.699 63.036 62.300 0.062 0.000 1.047 223 V CB 0.224 32.078 31.823 0.051 0.000 1.066 223 V HN 0.790 nan 8.190 nan 0.000 0.481 224 E N 5.728 125.979 120.200 0.085 0.000 2.046 224 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 224 E C 0.880 177.519 176.600 0.066 0.000 0.982 224 E CA 0.928 57.369 56.400 0.069 0.000 0.800 224 E CB 0.406 30.150 29.700 0.073 0.000 0.756 224 E HN 0.847 nan 8.360 nan 0.000 0.449 225 R N -1.194 119.373 120.500 0.112 0.000 2.752 225 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 225 R C -1.377 175.035 176.300 0.187 0.000 1.024 225 R CA -0.917 55.245 56.100 0.104 0.000 0.866 225 R CB 0.750 31.077 30.300 0.046 0.000 1.278 225 R HN -0.070 nan 8.270 nan 0.000 0.473 226 E N 0.289 120.580 120.200 0.151 0.000 2.317 226 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 226 E C -1.586 175.108 176.600 0.157 0.000 0.885 226 E CA -0.774 55.723 56.400 0.163 0.000 0.760 226 E CB 2.454 32.207 29.700 0.089 0.000 1.227 226 E HN 0.580 nan 8.360 nan 0.000 0.434 227 E N 3.669 123.977 120.200 0.180 0.000 2.283 227 E HA 0.256 4.606 4.350 -0.000 0.000 0.258 227 E C -1.313 175.341 176.600 0.089 0.000 0.893 227 E CA -0.632 55.855 56.400 0.145 0.000 0.798 227 E CB 0.991 30.837 29.700 0.243 0.000 1.242 227 E HN 0.273 nan 8.360 nan 0.000 0.414 228 K N 4.275 124.707 120.400 0.053 0.000 2.270 228 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 228 K C 0.616 177.227 176.600 0.019 0.000 1.023 228 K CA -0.111 56.194 56.287 0.030 0.000 0.955 228 K CB 1.252 33.764 32.500 0.021 0.000 0.975 228 K HN 0.577 nan 8.250 nan 0.000 0.471 229 L N 1.831 123.055 121.223 0.001 0.000 2.349 229 L HA 0.148 4.488 4.340 -0.000 0.000 0.200 229 L C 1.020 177.871 176.870 -0.031 0.000 1.064 229 L CA 0.267 55.097 54.840 -0.018 0.000 0.821 229 L CB -0.044 41.991 42.059 -0.040 0.000 1.027 229 L HN 0.480 nan 8.230 nan 0.000 0.476 230 R N 0.000 120.479 120.500 -0.035 0.000 2.786 230 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 230 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 230 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535