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 2hld_1_W DATA FIRST_RESID 8 DATA SEQUENCE PITGKVTAVI GAIVDVHFEQ SELPAILNAL EIKTPQGKLV LEVAQHLGEN DATA SEQUENCE TVRTIAMDGT EGLVRGEKVL DTGGPISVPV GRETLGRIIN VIGEPIDERG DATA SEQUENCE PIKSKLRKPI HADPPSFAEQ STSAEILETG IKVVDLLAPY ARGGKIGLFG DATA SEQUENCE GAGVGKTVFI QELINNIAKA HGGFSVFTGV GERTREGNDL YREMKETGVI DATA SEQUENCE NLEGESKVAL VFGQMNEPPG ARARVALTGL TIAEYFRDEE GQDVLLFIDN DATA SEQUENCE IFRFTQAGSE VSALLGRIPS AVGYQPTLAT DMGLLQERIT TTKKGSVTSV DATA SEQUENCE QAVYVPADDL TDPAPATTFA HLDATTVLSR GISELGIYPA VDPLDSKSRL DATA SEQUENCE LDAAVVGQEH YDVASKVQET LQTYKSLQDI IAILGMDELS EQDKLTVERA DATA SEQUENCE RKIQRFLSQP FAVAEVFTGI PGKLVRLKDT VASFKAVLEG KYDNIPEHAF DATA SEQUENCE YMVGGIEDVV AKAEKLA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.324 177.300 0.039 0.000 1.155 8 P CA 0.000 63.114 63.100 0.024 0.000 0.800 8 P CB 0.000 31.711 31.700 0.018 0.000 0.726 9 I N 0.703 121.300 120.570 0.046 0.000 2.578 9 I HA 0.109 4.279 4.170 0.000 0.000 0.286 9 I C 0.214 176.433 176.117 0.171 0.000 1.126 9 I CA 1.068 62.416 61.300 0.081 0.000 1.380 9 I CB 0.383 38.398 38.000 0.025 0.000 1.408 9 I HN -0.009 nan 8.210 nan 0.000 0.532 10 T N 4.941 119.599 114.554 0.173 0.000 2.829 10 T HA 0.664 5.014 4.350 0.000 0.000 0.280 10 T C 0.271 174.991 174.700 0.033 0.000 0.999 10 T CA -0.606 61.566 62.100 0.119 0.000 0.983 10 T CB 1.782 70.673 68.868 0.039 0.000 0.968 10 T HN 0.800 nan 8.240 nan 0.000 0.446 11 G N 1.637 110.273 108.800 -0.272 0.000 2.816 11 G HA2 0.749 4.709 3.960 0.000 0.000 0.288 11 G HA3 0.749 4.709 3.960 0.000 0.000 0.288 11 G C -1.484 173.160 174.900 -0.428 0.000 1.334 11 G CA -0.776 43.844 45.100 -0.799 0.000 0.978 11 G HN 0.551 nan 8.290 nan 0.000 0.493 12 K N -0.125 120.056 120.400 -0.364 0.000 2.378 12 K HA 0.481 4.801 4.320 0.000 0.000 0.252 12 K C -0.632 175.883 176.600 -0.142 0.000 0.931 12 K CA -0.704 55.480 56.287 -0.172 0.000 0.794 12 K CB 2.854 35.309 32.500 -0.076 0.000 1.181 12 K HN 0.248 nan 8.250 nan 0.000 0.425 13 V N 2.970 122.825 119.914 -0.098 0.000 2.557 13 V HA -0.073 4.047 4.120 0.000 0.000 0.301 13 V C 1.339 177.405 176.094 -0.046 0.000 1.026 13 V CA 0.951 63.213 62.300 -0.063 0.000 1.137 13 V CB 0.634 32.432 31.823 -0.042 0.000 0.917 13 V HN 1.060 nan 8.190 nan 0.000 0.484 14 T N 1.061 115.595 114.554 -0.033 0.000 2.971 14 T HA 0.593 4.943 4.350 0.000 0.000 0.252 14 T C 0.306 174.992 174.700 -0.023 0.000 1.022 14 T CA 0.446 62.527 62.100 -0.032 0.000 0.980 14 T CB 0.593 69.443 68.868 -0.030 0.000 1.044 14 T HN 1.055 nan 8.240 nan 0.000 0.501 15 A N 0.697 123.509 122.820 -0.014 0.000 2.513 15 A HA 0.663 4.983 4.320 0.000 0.000 0.296 15 A C -1.488 176.094 177.584 -0.004 0.000 1.052 15 A CA -0.691 51.341 52.037 -0.008 0.000 0.714 15 A CB 1.698 20.696 19.000 -0.003 0.000 1.279 15 A HN 0.292 nan 8.150 nan 0.000 0.397 16 V N 3.019 122.930 119.914 -0.005 0.000 2.443 16 V HA 0.524 4.644 4.120 0.000 0.000 0.293 16 V C -0.619 175.474 176.094 -0.001 0.000 1.021 16 V CA -0.093 62.206 62.300 -0.002 0.000 0.848 16 V CB 1.136 32.957 31.823 -0.004 0.000 0.998 16 V HN 0.701 nan 8.190 nan 0.000 0.424 17 I N 4.601 125.172 120.570 0.001 0.000 2.521 17 I HA 0.610 4.780 4.170 0.000 0.000 0.277 17 I C 1.083 177.201 176.117 0.002 0.000 1.054 17 I CA -0.080 61.220 61.300 0.001 0.000 1.117 17 I CB 1.248 39.248 38.000 0.001 0.000 1.217 17 I HN 0.831 nan 8.210 nan 0.000 0.469 18 G N 4.674 113.474 108.800 0.001 0.000 2.629 18 G HA2 -0.388 3.572 3.960 0.000 0.000 0.313 18 G HA3 -0.388 3.572 3.960 0.000 0.000 0.313 18 G C 0.918 175.819 174.900 0.003 0.000 1.217 18 G CA 0.609 45.710 45.100 0.001 0.000 0.994 18 G HN 0.787 nan 8.290 nan 0.000 0.549 19 A N -0.500 122.322 122.820 0.003 0.000 2.208 19 A HA 0.516 4.836 4.320 0.000 0.000 0.209 19 A C 1.051 178.641 177.584 0.010 0.000 1.161 19 A CA 0.932 52.973 52.037 0.006 0.000 0.782 19 A CB -0.073 18.930 19.000 0.005 0.000 0.816 19 A HN 0.605 nan 8.150 nan 0.000 0.477 20 I N 1.360 121.936 120.570 0.009 0.000 2.325 20 I HA 0.307 4.477 4.170 0.000 0.000 0.291 20 I C -0.566 175.559 176.117 0.014 0.000 1.019 20 I CA -0.383 60.925 61.300 0.013 0.000 1.302 20 I CB 0.897 38.904 38.000 0.011 0.000 1.401 20 I HN -0.136 nan 8.210 nan 0.000 0.485 21 V N 5.796 125.722 119.914 0.020 0.000 2.540 21 V HA 0.409 4.529 4.120 0.000 0.000 0.302 21 V C -0.582 175.527 176.094 0.026 0.000 1.035 21 V CA -0.817 61.494 62.300 0.018 0.000 0.873 21 V CB 2.431 34.264 31.823 0.017 0.000 0.992 21 V HN 0.556 nan 8.190 nan 0.000 0.428 22 D N 2.994 123.406 120.400 0.019 0.000 2.217 22 D HA 0.601 5.241 4.640 0.000 0.000 0.243 22 D C -0.589 175.718 176.300 0.012 0.000 1.054 22 D CA -0.098 53.919 54.000 0.028 0.000 0.838 22 D CB 2.224 43.039 40.800 0.026 0.000 1.162 22 D HN 0.271 nan 8.370 nan 0.000 0.472 23 V N 2.250 122.177 119.914 0.020 0.000 2.495 23 V HA 0.231 4.351 4.120 0.000 0.000 0.298 23 V C -0.064 175.989 176.094 -0.067 0.000 1.031 23 V CA -0.889 61.367 62.300 -0.072 0.000 0.871 23 V CB 1.975 33.719 31.823 -0.131 0.000 0.988 23 V HN 0.556 nan 8.190 nan 0.000 0.432 24 H N 3.977 122.895 119.070 -0.253 0.000 2.489 24 H HA 0.574 5.130 4.556 0.000 0.000 0.322 24 H C -1.685 173.420 175.328 -0.372 0.000 1.091 24 H CA -0.293 55.642 56.048 -0.188 0.000 1.291 24 H CB 1.146 30.838 29.762 -0.117 0.000 1.436 24 H HN 0.506 nan 8.280 nan 0.000 0.480 25 F N 1.745 121.344 119.950 -0.585 0.000 2.594 25 F HA 0.210 4.737 4.527 0.000 0.000 0.335 25 F C 0.636 176.103 175.800 -0.555 0.000 1.058 25 F CA -0.929 56.812 58.000 -0.432 0.000 0.981 25 F CB 1.114 39.964 39.000 -0.250 0.000 1.289 25 F HN 0.489 nan 8.300 nan 0.000 0.490 26 E N 0.251 120.416 120.200 -0.057 0.000 2.376 26 E HA 0.120 4.470 4.350 0.000 0.000 0.254 26 E C -0.783 175.793 176.600 -0.039 0.000 1.213 26 E CA -0.444 55.922 56.400 -0.058 0.000 0.945 26 E CB 0.306 30.007 29.700 0.003 0.000 1.057 26 E HN 0.475 nan 8.360 nan 0.000 0.479 27 Q N 0.488 120.278 119.800 -0.017 0.000 2.262 27 Q HA 0.010 4.350 4.340 0.000 0.000 0.298 27 Q C 0.194 176.183 176.000 -0.019 0.000 1.083 27 Q CA 0.690 56.487 55.803 -0.010 0.000 0.962 27 Q CB -0.239 28.502 28.738 0.005 0.000 1.104 27 Q HN 0.644 nan 8.270 nan 0.000 0.376 28 S N 0.649 116.332 115.700 -0.028 0.000 3.549 28 S HA -0.293 4.177 4.470 0.000 0.000 0.366 28 S C 0.286 174.856 174.600 -0.050 0.000 1.012 28 S CA 1.451 59.631 58.200 -0.033 0.000 1.141 28 S CB -1.185 62.005 63.200 -0.017 0.000 0.910 28 S HN 0.891 nan 8.310 nan 0.000 0.471 29 E N -0.560 119.595 120.200 -0.075 0.000 2.758 29 E HA 0.365 4.715 4.350 0.000 0.000 0.215 29 E C -0.149 176.305 176.600 -0.242 0.000 0.985 29 E CA -0.420 55.919 56.400 -0.101 0.000 1.102 29 E CB 0.329 30.006 29.700 -0.037 0.000 1.042 29 E HN 0.736 nan 8.360 nan 0.000 0.480 30 L N 3.321 124.389 121.223 -0.258 0.000 2.367 30 L HA 0.257 4.597 4.340 0.000 0.000 0.275 30 L C -1.884 174.767 176.870 -0.364 0.000 1.129 30 L CA -1.593 52.985 54.840 -0.437 0.000 0.839 30 L CB 0.167 41.993 42.059 -0.389 0.000 1.133 30 L HN 0.030 nan 8.230 nan 0.000 0.453 31 P HA 0.180 nan 4.420 nan 0.000 0.275 31 P C -0.681 176.610 177.300 -0.015 0.000 1.227 31 P CA -0.526 62.415 63.100 -0.265 0.000 0.781 31 P CB 1.073 32.569 31.700 -0.340 0.000 0.906 32 A N 3.976 126.791 122.820 -0.009 0.000 2.483 32 A HA 0.145 4.465 4.320 0.000 0.000 0.238 32 A C 0.738 178.317 177.584 -0.008 0.000 1.070 32 A CA -0.381 51.656 52.037 -0.001 0.000 0.770 32 A CB -0.602 18.371 19.000 -0.046 0.000 1.008 32 A HN 0.567 nan 8.150 nan 0.000 0.497 33 I N 1.557 122.072 120.570 -0.092 0.000 2.826 33 I HA -0.093 4.077 4.170 0.000 0.000 0.295 33 I C 0.636 176.688 176.117 -0.108 0.000 1.213 33 I CA 0.916 62.158 61.300 -0.097 0.000 1.436 33 I CB -0.007 37.888 38.000 -0.175 0.000 1.348 33 I HN 0.761 nan 8.210 nan 0.000 0.570 34 L N 2.315 123.481 121.223 -0.096 0.000 4.586 34 L HA -0.239 4.101 4.340 0.000 0.000 0.401 34 L C 0.243 177.086 176.870 -0.045 0.000 0.854 34 L CA -0.000 54.752 54.840 -0.146 0.000 1.918 34 L CB -1.641 40.191 42.059 -0.379 0.000 1.631 34 L HN 0.665 nan 8.230 nan 0.000 0.579 35 N N 1.210 119.899 118.700 -0.019 0.000 2.479 35 N HA 0.487 5.227 4.740 0.000 0.000 0.257 35 N C 0.271 175.801 175.510 0.033 0.000 1.232 35 N CA 0.925 53.978 53.050 0.006 0.000 0.920 35 N CB 0.804 39.282 38.487 -0.016 0.000 1.105 35 N HN 0.309 nan 8.380 nan 0.000 0.444 36 A N 2.408 125.253 122.820 0.041 0.000 2.274 36 A HA 0.551 4.871 4.320 0.000 0.000 0.309 36 A C -0.314 177.303 177.584 0.055 0.000 1.226 36 A CA -0.567 51.501 52.037 0.052 0.000 0.853 36 A CB 0.071 19.101 19.000 0.050 0.000 1.146 36 A HN 0.606 nan 8.150 nan 0.000 0.518 37 L N 1.640 122.906 121.223 0.071 0.000 2.334 37 L HA 0.604 4.944 4.340 0.000 0.000 0.272 37 L C 0.105 177.014 176.870 0.066 0.000 1.020 37 L CA -0.521 54.374 54.840 0.090 0.000 0.812 37 L CB 1.637 43.778 42.059 0.137 0.000 1.264 37 L HN 0.716 nan 8.230 nan 0.000 0.439 38 E N 2.004 122.241 120.200 0.061 0.000 2.234 38 E HA 0.592 4.942 4.350 0.000 0.000 0.266 38 E C -1.322 175.297 176.600 0.032 0.000 0.877 38 E CA -0.521 55.904 56.400 0.040 0.000 0.758 38 E CB 3.048 32.768 29.700 0.033 0.000 1.170 38 E HN 0.393 nan 8.360 nan 0.000 0.415 39 I N 2.588 123.171 120.570 0.022 0.000 2.433 39 I HA 0.279 4.449 4.170 0.000 0.000 0.292 39 I C -0.297 175.825 176.117 0.009 0.000 1.001 39 I CA -0.837 60.470 61.300 0.011 0.000 1.119 39 I CB 1.669 39.672 38.000 0.006 0.000 1.289 39 I HN 0.205 nan 8.210 nan 0.000 0.438 40 K N 4.471 124.874 120.400 0.006 0.000 2.297 40 K HA 0.365 4.685 4.320 0.000 0.000 0.286 40 K C -0.177 176.425 176.600 0.003 0.000 1.053 40 K CA -0.257 56.033 56.287 0.005 0.000 0.940 40 K CB 0.962 33.464 32.500 0.004 0.000 1.019 40 K HN 0.664 nan 8.250 nan 0.000 0.475 41 T N -0.167 114.389 114.554 0.003 0.000 2.932 41 T HA 0.315 4.665 4.350 0.000 0.000 0.289 41 T C -1.956 172.744 174.700 0.001 0.000 1.039 41 T CA -2.042 60.059 62.100 0.002 0.000 1.024 41 T CB 1.572 70.442 68.868 0.003 0.000 1.090 41 T HN 0.199 nan 8.240 nan 0.000 0.496 42 P HA -0.071 nan 4.420 nan 0.000 0.218 42 P C 1.235 178.536 177.300 0.001 0.000 1.148 42 P CA 1.018 64.118 63.100 0.000 0.000 0.822 42 P CB 0.150 31.849 31.700 -0.000 0.000 0.784 43 Q N -1.127 118.674 119.800 0.001 0.000 1.961 43 Q HA 0.172 4.512 4.340 0.000 0.000 0.197 43 Q C 1.875 177.876 176.000 0.002 0.000 0.977 43 Q CA 1.831 57.635 55.803 0.001 0.000 0.830 43 Q CB -1.003 27.736 28.738 0.002 0.000 0.896 43 Q HN 0.284 nan 8.270 nan 0.000 0.437 44 G N -0.566 108.236 108.800 0.003 0.000 2.830 44 G HA2 0.350 4.310 3.960 0.000 0.000 0.177 44 G HA3 0.350 4.310 3.960 0.000 0.000 0.177 44 G C -1.145 173.758 174.900 0.005 0.000 1.649 44 G CA -0.100 45.002 45.100 0.004 0.000 0.867 44 G HN 0.169 nan 8.290 nan 0.000 0.780 45 K N -0.542 119.862 120.400 0.007 0.000 2.542 45 K HA 0.638 4.958 4.320 0.000 0.000 0.259 45 K C -2.057 174.550 176.600 0.012 0.000 0.932 45 K CA -0.847 55.446 56.287 0.009 0.000 0.820 45 K CB 2.457 34.964 32.500 0.010 0.000 1.345 45 K HN 0.427 nan 8.250 nan 0.000 0.432 46 L N 3.060 124.291 121.223 0.013 0.000 2.257 46 L HA 0.353 4.693 4.340 0.000 0.000 0.290 46 L C -1.228 175.655 176.870 0.022 0.000 1.044 46 L CA -0.317 54.532 54.840 0.016 0.000 0.810 46 L CB 1.467 43.533 42.059 0.013 0.000 1.193 46 L HN 0.557 nan 8.230 nan 0.000 0.425 47 V N 6.693 126.622 119.914 0.025 0.000 2.465 47 V HA 0.408 4.528 4.120 0.000 0.000 0.279 47 V C 0.227 176.344 176.094 0.037 0.000 1.045 47 V CA -0.466 61.853 62.300 0.032 0.000 0.938 47 V CB 1.323 33.165 31.823 0.031 0.000 0.986 47 V HN 0.624 nan 8.190 nan 0.000 0.467 48 L N 4.075 125.326 121.223 0.046 0.000 2.346 48 L HA 0.634 4.974 4.340 0.000 0.000 0.274 48 L C -0.108 176.798 176.870 0.061 0.000 1.007 48 L CA -0.449 54.422 54.840 0.052 0.000 0.818 48 L CB 2.071 44.164 42.059 0.057 0.000 1.284 48 L HN 0.595 nan 8.230 nan 0.000 0.424 49 E N 1.704 121.940 120.200 0.060 0.000 2.151 49 E HA 0.341 4.691 4.350 0.000 0.000 0.275 49 E C -1.161 175.472 176.600 0.055 0.000 0.936 49 E CA -0.790 55.648 56.400 0.062 0.000 0.777 49 E CB 2.082 31.826 29.700 0.075 0.000 1.108 49 E HN 0.327 nan 8.360 nan 0.000 0.401 50 V N 4.329 124.275 119.914 0.054 0.000 2.485 50 V HA 0.031 4.152 4.120 0.000 0.000 0.287 50 V C 0.950 177.066 176.094 0.037 0.000 1.022 50 V CA 0.792 63.132 62.300 0.066 0.000 1.067 50 V CB 0.604 32.474 31.823 0.079 0.000 0.967 50 V HN 0.865 nan 8.190 nan 0.000 0.479 51 A N 4.502 127.350 122.820 0.047 0.000 1.944 51 A HA 0.270 4.590 4.320 0.000 0.000 0.207 51 A C 0.835 178.434 177.584 0.025 0.000 1.265 51 A CA 0.377 52.426 52.037 0.021 0.000 0.712 51 A CB 0.249 19.262 19.000 0.022 0.000 0.915 51 A HN 0.743 nan 8.150 nan 0.000 0.470 52 Q N -1.225 118.619 119.800 0.073 0.000 2.456 52 Q HA 0.414 4.754 4.340 0.000 0.000 0.283 52 Q C -1.568 174.573 176.000 0.235 0.000 1.084 52 Q CA -0.550 55.308 55.803 0.091 0.000 0.801 52 Q CB 1.993 30.769 28.738 0.064 0.000 1.434 52 Q HN 0.626 nan 8.270 nan 0.000 0.419 53 H N 2.071 121.147 119.070 0.010 0.000 2.724 53 H HA 0.216 4.772 4.556 0.000 0.000 0.278 53 H C 0.532 175.875 175.328 0.024 0.000 1.159 53 H CA -0.240 55.819 56.048 0.018 0.000 1.254 53 H CB 0.722 30.486 29.762 0.004 0.000 1.412 53 H HN 0.436 nan 8.280 nan 0.000 0.488 54 L N 2.637 123.933 121.223 0.121 0.000 2.465 54 L HA 0.050 4.390 4.340 0.000 0.000 0.224 54 L C 1.234 178.144 176.870 0.067 0.000 1.145 54 L CA 0.642 55.530 54.840 0.079 0.000 0.834 54 L CB -0.212 41.884 42.059 0.062 0.000 0.944 54 L HN 0.849 nan 8.230 nan 0.000 0.451 55 G N -0.044 108.798 108.800 0.069 0.000 2.663 55 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 55 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 55 G C -0.023 174.909 174.900 0.055 0.000 1.288 55 G CA -0.452 44.681 45.100 0.055 0.000 0.836 55 G HN 0.302 nan 8.290 nan 0.000 0.584 56 E N 0.118 120.350 120.200 0.054 0.000 2.360 56 E HA -0.259 4.091 4.350 0.000 0.000 0.238 56 E C 0.705 177.381 176.600 0.127 0.000 1.186 56 E CA 0.666 57.110 56.400 0.074 0.000 0.719 56 E CB -1.048 28.688 29.700 0.060 0.000 1.236 56 E HN 1.085 nan 8.360 nan 0.000 0.386 57 N N -1.105 117.638 118.700 0.071 0.000 2.721 57 N HA -0.154 4.586 4.740 0.000 0.000 0.249 57 N C -0.858 174.695 175.510 0.070 0.000 1.072 57 N CA 1.931 54.994 53.050 0.020 0.000 0.710 57 N CB -1.222 37.243 38.487 -0.037 0.000 0.993 57 N HN 0.278 nan 8.380 nan 0.000 0.547 58 T N -0.348 114.259 114.554 0.089 0.000 2.824 58 T HA 0.603 4.953 4.350 0.000 0.000 0.282 58 T C 0.469 175.200 174.700 0.053 0.000 0.993 58 T CA -0.746 61.420 62.100 0.110 0.000 0.967 58 T CB 2.619 71.559 68.868 0.120 0.000 0.960 58 T HN 0.137 nan 8.240 nan 0.000 0.441 59 V N 1.406 121.372 119.914 0.087 0.000 2.581 59 V HA 0.750 4.870 4.120 0.000 0.000 0.303 59 V C -0.188 175.969 176.094 0.105 0.000 1.041 59 V CA -1.344 61.013 62.300 0.096 0.000 0.907 59 V CB 1.576 33.471 31.823 0.119 0.000 0.994 59 V HN 0.840 nan 8.190 nan 0.000 0.442 60 R N 2.668 123.229 120.500 0.100 0.000 2.312 60 R HA 0.697 5.037 4.340 0.000 0.000 0.311 60 R C 0.031 176.376 176.300 0.075 0.000 1.004 60 R CA 0.281 56.426 56.100 0.074 0.000 0.902 60 R CB 1.290 31.626 30.300 0.059 0.000 1.073 60 R HN 1.132 nan 8.270 nan 0.000 0.457 61 T N 1.900 116.492 114.554 0.063 0.000 2.930 61 T HA 0.551 4.901 4.350 0.000 0.000 0.290 61 T C 0.193 174.917 174.700 0.041 0.000 1.052 61 T CA -1.036 61.099 62.100 0.058 0.000 1.017 61 T CB 1.159 70.068 68.868 0.068 0.000 1.137 61 T HN 0.571 nan 8.240 nan 0.000 0.511 62 I N -0.394 120.199 120.570 0.039 0.000 2.378 62 I HA 0.796 4.966 4.170 0.000 0.000 0.291 62 I C 0.183 176.319 176.117 0.033 0.000 0.992 62 I CA -1.443 59.875 61.300 0.030 0.000 1.154 62 I CB 1.160 39.176 38.000 0.026 0.000 1.315 62 I HN 0.850 nan 8.210 nan 0.000 0.448 63 A N 6.934 129.769 122.820 0.026 0.000 2.388 63 A HA 0.481 4.801 4.320 0.000 0.000 0.257 63 A C 0.815 178.414 177.584 0.025 0.000 1.095 63 A CA -0.475 51.577 52.037 0.025 0.000 0.791 63 A CB 0.571 19.582 19.000 0.019 0.000 1.029 63 A HN 0.878 nan 8.150 nan 0.000 0.489 64 M N 0.725 120.341 119.600 0.027 0.000 2.495 64 M HA 0.176 4.656 4.480 0.000 0.000 0.237 64 M C -0.099 176.214 176.300 0.022 0.000 1.131 64 M CA 0.635 55.952 55.300 0.027 0.000 1.032 64 M CB -0.908 31.710 32.600 0.031 0.000 1.513 64 M HN 0.785 nan 8.290 nan 0.000 0.488 65 D N -1.151 119.260 120.400 0.018 0.000 2.677 65 D HA 0.474 5.114 4.640 0.000 0.000 0.298 65 D C -0.521 175.786 176.300 0.011 0.000 1.250 65 D CA -0.200 53.809 54.000 0.014 0.000 0.888 65 D CB 1.398 42.206 40.800 0.014 0.000 1.397 65 D HN 0.108 nan 8.370 nan 0.000 0.461 66 G N -0.960 107.845 108.800 0.008 0.000 2.491 66 G HA2 0.355 4.315 3.960 0.000 0.000 0.238 66 G HA3 0.355 4.315 3.960 0.000 0.000 0.238 66 G C 0.704 175.607 174.900 0.006 0.000 1.277 66 G CA 0.568 45.672 45.100 0.006 0.000 0.851 66 G HN 0.401 nan 8.290 nan 0.000 0.573 67 T N -1.549 113.008 114.554 0.004 0.000 3.182 67 T HA 0.188 4.538 4.350 0.000 0.000 0.277 67 T C 0.573 175.273 174.700 0.001 0.000 1.013 67 T CA -0.201 61.901 62.100 0.003 0.000 0.900 67 T CB 0.031 68.901 68.868 0.004 0.000 1.098 67 T HN 0.641 nan 8.240 nan 0.000 0.543 68 E N 1.449 121.650 120.200 0.001 0.000 2.417 68 E HA 0.355 4.705 4.350 0.000 0.000 0.261 68 E C 1.066 177.666 176.600 -0.001 0.000 1.000 68 E CA 0.636 57.036 56.400 -0.001 0.000 0.919 68 E CB 0.363 30.063 29.700 -0.001 0.000 0.955 68 E HN 0.505 nan 8.360 nan 0.000 0.455 69 G N 3.049 111.848 108.800 -0.002 0.000 2.218 69 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 69 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 69 G C 0.229 175.126 174.900 -0.004 0.000 0.994 69 G CA -0.060 45.038 45.100 -0.003 0.000 0.637 69 G HN 0.492 nan 8.290 nan 0.000 0.505 70 L N 1.624 122.844 121.223 -0.004 0.000 2.455 70 L HA 0.452 4.792 4.340 0.000 0.000 0.272 70 L C 0.600 177.464 176.870 -0.009 0.000 1.174 70 L CA -0.250 54.587 54.840 -0.007 0.000 0.869 70 L CB 1.199 43.255 42.059 -0.006 0.000 1.130 70 L HN 0.025 nan 8.230 nan 0.000 0.474 71 V N 4.345 124.252 119.914 -0.012 0.000 2.547 71 V HA 0.347 4.467 4.120 0.000 0.000 0.299 71 V C 0.296 176.379 176.094 -0.019 0.000 1.040 71 V CA -0.916 61.376 62.300 -0.014 0.000 0.913 71 V CB 1.756 33.571 31.823 -0.013 0.000 0.992 71 V HN 0.657 nan 8.190 nan 0.000 0.449 72 R N 2.556 123.044 120.500 -0.020 0.000 2.404 72 R HA 0.416 4.756 4.340 0.000 0.000 0.315 72 R C 1.149 177.431 176.300 -0.029 0.000 1.032 72 R CA 1.010 57.095 56.100 -0.026 0.000 0.992 72 R CB 0.089 30.374 30.300 -0.026 0.000 0.959 72 R HN 1.188 nan 8.270 nan 0.000 0.428 73 G N 2.228 111.006 108.800 -0.035 0.000 2.168 73 G HA2 -0.238 3.722 3.960 0.000 0.000 0.197 73 G HA3 -0.238 3.722 3.960 0.000 0.000 0.197 73 G C 0.023 174.900 174.900 -0.038 0.000 0.997 73 G CA -0.447 44.631 45.100 -0.038 0.000 0.658 73 G HN 0.586 nan 8.290 nan 0.000 0.513 74 E N 0.808 120.986 120.200 -0.036 0.000 2.373 74 E HA 0.357 4.707 4.350 0.000 0.000 0.267 74 E C 0.698 177.271 176.600 -0.045 0.000 1.032 74 E CA -0.456 55.924 56.400 -0.033 0.000 0.889 74 E CB 0.411 30.097 29.700 -0.024 0.000 0.984 74 E HN 0.288 nan 8.360 nan 0.000 0.425 75 K N 2.631 123.010 120.400 -0.036 0.000 2.447 75 K HA 0.076 4.396 4.320 0.000 0.000 0.281 75 K C -1.248 175.329 176.600 -0.040 0.000 1.031 75 K CA -0.159 56.104 56.287 -0.041 0.000 1.019 75 K CB 0.439 32.926 32.500 -0.021 0.000 0.918 75 K HN 0.191 nan 8.250 nan 0.000 0.476 76 V N 6.151 126.027 119.914 -0.063 0.000 2.487 76 V HA 0.304 4.424 4.120 0.000 0.000 0.298 76 V C -0.620 175.492 176.094 0.031 0.000 1.028 76 V CA -1.061 61.219 62.300 -0.034 0.000 0.860 76 V CB 1.335 33.106 31.823 -0.087 0.000 0.991 76 V HN 0.675 nan 8.190 nan 0.000 0.427 77 L N 3.650 124.914 121.223 0.069 0.000 2.309 77 L HA 0.654 4.994 4.340 0.000 0.000 0.282 77 L C -0.312 176.640 176.870 0.136 0.000 1.036 77 L CA 0.128 55.027 54.840 0.098 0.000 0.806 77 L CB 1.552 43.645 42.059 0.057 0.000 1.220 77 L HN 0.757 nan 8.230 nan 0.000 0.429 78 D N 1.462 121.950 120.400 0.147 0.000 2.280 78 D HA 0.181 4.821 4.640 0.000 0.000 0.243 78 D C 0.964 177.288 176.300 0.039 0.000 1.129 78 D CA 0.174 54.225 54.000 0.084 0.000 0.848 78 D CB 1.505 42.308 40.800 0.005 0.000 1.107 78 D HN 0.696 nan 8.370 nan 0.000 0.471 79 T N 0.918 115.490 114.554 0.030 0.000 3.085 79 T HA 0.232 4.582 4.350 0.000 0.000 0.263 79 T C 1.562 176.266 174.700 0.005 0.000 1.127 79 T CA 0.662 62.773 62.100 0.019 0.000 1.103 79 T CB -0.086 68.795 68.868 0.021 0.000 0.921 79 T HN 0.683 nan 8.240 nan 0.000 0.510 80 G N 0.274 109.071 108.800 -0.006 0.000 2.317 80 G HA2 -0.012 3.948 3.960 0.000 0.000 0.227 80 G HA3 -0.012 3.948 3.960 0.000 0.000 0.227 80 G C 0.426 175.317 174.900 -0.014 0.000 1.042 80 G CA -0.189 44.901 45.100 -0.016 0.000 0.623 80 G HN 1.156 nan 8.290 nan 0.000 0.509 81 G N -0.087 108.712 108.800 -0.001 0.000 3.176 81 G HA2 0.783 4.743 3.960 0.000 0.000 0.272 81 G HA3 0.783 4.743 3.960 0.000 0.000 0.272 81 G C -3.139 171.775 174.900 0.024 0.000 1.349 81 G CA -0.584 44.520 45.100 0.007 0.000 0.953 81 G HN 0.273 nan 8.290 nan 0.000 0.559 82 P HA 0.292 nan 4.420 nan 0.000 0.274 82 P C 0.061 177.406 177.300 0.076 0.000 1.246 82 P CA -0.463 62.693 63.100 0.092 0.000 0.795 82 P CB 0.633 32.429 31.700 0.160 0.000 1.006 83 I N 0.486 121.110 120.570 0.090 0.000 2.919 83 I HA -0.092 4.078 4.170 0.000 0.000 0.299 83 I C 1.015 177.142 176.117 0.017 0.000 1.221 83 I CA 1.003 62.331 61.300 0.046 0.000 1.424 83 I CB -0.484 37.541 38.000 0.042 0.000 1.358 83 I HN 0.343 nan 8.210 nan 0.000 0.551 84 S N 6.593 122.294 115.700 0.001 0.000 2.578 84 S HA 0.838 5.308 4.470 0.000 0.000 0.301 84 S C -0.470 174.109 174.600 -0.035 0.000 1.091 84 S CA -0.799 57.391 58.200 -0.018 0.000 1.032 84 S CB 2.125 65.315 63.200 -0.017 0.000 1.064 84 S HN 0.528 nan 8.310 nan 0.000 0.508 85 V N -1.583 118.298 119.914 -0.055 0.000 2.823 85 V HA 0.782 4.902 4.120 0.000 0.000 0.312 85 V C -2.947 173.085 176.094 -0.104 0.000 1.072 85 V CA -2.936 59.322 62.300 -0.070 0.000 0.937 85 V CB 1.450 33.230 31.823 -0.071 0.000 1.013 85 V HN 0.825 nan 8.190 nan 0.000 0.430 86 P HA 0.257 nan 4.420 nan 0.000 0.268 86 P C -0.409 176.759 177.300 -0.220 0.000 1.204 86 P CA 0.269 63.281 63.100 -0.147 0.000 0.768 86 P CB 1.197 32.832 31.700 -0.109 0.000 0.842 87 V N -0.474 119.227 119.914 -0.355 0.000 3.001 87 V HA 0.985 5.105 4.120 0.000 0.000 0.314 87 V C 0.229 175.885 176.094 -0.730 0.000 1.099 87 V CA -0.103 61.848 62.300 -0.581 0.000 0.989 87 V CB 1.211 32.553 31.823 -0.803 0.000 1.040 87 V HN 1.013 nan 8.190 nan 0.000 0.434 88 G N 2.618 110.947 108.800 -0.785 0.000 2.409 88 G HA2 -0.103 3.857 3.960 0.000 0.000 0.421 88 G HA3 -0.103 3.857 3.960 0.000 0.000 0.421 88 G C 0.052 174.885 174.900 -0.111 0.000 1.259 88 G CA 0.031 44.827 45.100 -0.506 0.000 1.011 88 G HN 0.888 nan 8.290 nan 0.000 0.497 89 R N 0.282 120.845 120.500 0.105 0.000 2.189 89 R HA 0.005 4.345 4.340 0.000 0.000 0.223 89 R C 2.040 178.342 176.300 0.002 0.000 1.092 89 R CA 1.421 57.594 56.100 0.123 0.000 0.989 89 R CB -0.106 30.272 30.300 0.129 0.000 0.876 89 R HN 0.529 nan 8.270 nan 0.000 0.457 90 E N -0.057 120.130 120.200 -0.021 0.000 2.409 90 E HA -0.105 4.245 4.350 0.000 0.000 0.198 90 E C 1.656 178.233 176.600 -0.038 0.000 1.024 90 E CA 1.457 57.836 56.400 -0.035 0.000 0.861 90 E CB 0.080 29.752 29.700 -0.047 0.000 0.788 90 E HN 0.456 nan 8.360 nan 0.000 0.521 91 T N -1.729 112.805 114.554 -0.033 0.000 3.081 91 T HA 0.091 4.441 4.350 0.000 0.000 0.255 91 T C 1.140 175.836 174.700 -0.008 0.000 1.113 91 T CA -0.114 61.974 62.100 -0.020 0.000 1.082 91 T CB -0.123 68.734 68.868 -0.019 0.000 0.939 91 T HN -0.060 nan 8.240 nan 0.000 0.506 92 L N 1.956 123.155 121.223 -0.040 0.000 2.410 92 L HA 0.480 4.820 4.340 0.000 0.000 0.273 92 L C 1.570 178.420 176.870 -0.033 0.000 1.144 92 L CA 0.671 55.460 54.840 -0.086 0.000 0.863 92 L CB 0.208 42.113 42.059 -0.256 0.000 1.140 92 L HN 0.518 nan 8.230 nan 0.000 0.463 93 G N 1.978 110.782 108.800 0.007 0.000 2.143 93 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 93 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 93 G C 0.194 175.161 174.900 0.111 0.000 0.981 93 G CA -0.430 44.710 45.100 0.067 0.000 0.665 93 G HN 0.461 nan 8.290 nan 0.000 0.528 94 R N -0.279 120.254 120.500 0.054 0.000 2.604 94 R HA 0.698 5.038 4.340 0.000 0.000 0.287 94 R C 0.310 176.603 176.300 -0.011 0.000 0.970 94 R CA -1.039 55.076 56.100 0.025 0.000 0.946 94 R CB 1.039 31.340 30.300 0.000 0.000 1.127 94 R HN 0.290 nan 8.270 nan 0.000 0.473 95 I N 3.559 124.091 120.570 -0.063 0.000 2.336 95 I HA 0.411 4.581 4.170 0.000 0.000 0.292 95 I C 0.149 176.251 176.117 -0.025 0.000 0.991 95 I CA -0.389 60.877 61.300 -0.057 0.000 1.227 95 I CB 0.879 38.822 38.000 -0.095 0.000 1.366 95 I HN 0.284 nan 8.210 nan 0.000 0.466 96 I N 5.689 126.248 120.570 -0.018 0.000 2.608 96 I HA 0.343 4.513 4.170 0.000 0.000 0.295 96 I C -0.237 175.890 176.117 0.016 0.000 1.049 96 I CA -0.747 60.546 61.300 -0.012 0.000 1.063 96 I CB 1.916 39.897 38.000 -0.032 0.000 1.248 96 I HN 0.633 nan 8.210 nan 0.000 0.424 97 N N 4.025 122.739 118.700 0.024 0.000 2.476 97 N HA 0.160 4.900 4.740 0.000 0.000 0.287 97 N C 0.671 176.193 175.510 0.021 0.000 1.262 97 N CA -0.755 52.321 53.050 0.043 0.000 0.980 97 N CB 0.375 38.889 38.487 0.043 0.000 1.163 97 N HN 0.373 nan 8.380 nan 0.000 0.592 98 V N -0.304 119.628 119.914 0.029 0.000 2.392 98 V HA -0.163 3.957 4.120 0.000 0.000 0.249 98 V C 1.577 177.674 176.094 0.005 0.000 1.059 98 V CA 2.001 64.311 62.300 0.016 0.000 1.051 98 V CB -0.857 30.983 31.823 0.028 0.000 0.658 98 V HN 0.668 nan 8.190 nan 0.000 0.455 99 I N -2.325 118.251 120.570 0.009 0.000 3.810 99 I HA 0.514 4.684 4.170 0.000 0.000 0.322 99 I C 1.414 177.528 176.117 -0.005 0.000 1.288 99 I CA 0.672 61.975 61.300 0.005 0.000 1.143 99 I CB -0.299 37.709 38.000 0.012 0.000 1.012 99 I HN 0.323 nan 8.210 nan 0.000 0.423 100 G N 0.979 109.772 108.800 -0.012 0.000 2.195 100 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 100 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 100 G C 0.013 174.901 174.900 -0.020 0.000 0.984 100 G CA 0.009 45.095 45.100 -0.023 0.000 0.633 100 G HN 0.602 nan 8.290 nan 0.000 0.525 101 E N 2.233 122.427 120.200 -0.010 0.000 2.373 101 E HA 0.350 4.700 4.350 0.000 0.000 0.267 101 E C -2.087 174.508 176.600 -0.009 0.000 1.032 101 E CA -1.372 55.023 56.400 -0.008 0.000 0.889 101 E CB 1.015 30.714 29.700 -0.002 0.000 0.984 101 E HN 0.228 nan 8.360 nan 0.000 0.425 102 P HA 0.035 nan 4.420 nan 0.000 0.276 102 P C -0.053 177.239 177.300 -0.013 0.000 1.235 102 P CA 0.344 63.435 63.100 -0.015 0.000 0.772 102 P CB 0.299 31.989 31.700 -0.016 0.000 0.871 103 I N -0.316 120.243 120.570 -0.018 0.000 3.707 103 I HA 0.289 4.459 4.170 0.000 0.000 0.330 103 I C 0.010 176.095 176.117 -0.054 0.000 1.572 103 I CA -0.304 60.984 61.300 -0.020 0.000 1.104 103 I CB 0.003 38.004 38.000 0.003 0.000 1.240 103 I HN 0.036 nan 8.210 nan 0.000 0.475 104 D N 0.090 120.450 120.400 -0.066 0.000 2.469 104 D HA 0.038 4.678 4.640 0.000 0.000 0.215 104 D C 0.296 176.580 176.300 -0.026 0.000 1.154 104 D CA -0.266 53.676 54.000 -0.096 0.000 0.832 104 D CB -0.139 40.560 40.800 -0.168 0.000 1.008 104 D HN 0.419 nan 8.370 nan 0.000 0.506 105 E N 0.370 120.561 120.200 -0.014 0.000 2.269 105 E HA -0.247 4.103 4.350 0.000 0.000 0.223 105 E C 0.024 176.632 176.600 0.012 0.000 1.244 105 E CA 0.239 56.640 56.400 0.001 0.000 0.713 105 E CB -0.894 28.809 29.700 0.006 0.000 1.178 105 E HN 0.445 nan 8.360 nan 0.000 0.370 106 R N -0.092 120.415 120.500 0.011 0.000 2.577 106 R HA 0.300 4.640 4.340 0.000 0.000 0.344 106 R C 0.802 177.108 176.300 0.010 0.000 1.037 106 R CA 0.286 56.397 56.100 0.019 0.000 1.102 106 R CB 1.308 31.628 30.300 0.033 0.000 1.313 106 R HN 0.340 nan 8.270 nan 0.000 0.561 107 G N 2.510 111.312 108.800 0.004 0.000 2.631 107 G HA2 -0.184 3.776 3.960 0.000 0.000 0.504 107 G HA3 -0.184 3.776 3.960 0.000 0.000 0.504 107 G C -2.837 172.060 174.900 -0.004 0.000 1.306 107 G CA -1.134 43.966 45.100 0.001 0.000 0.897 107 G HN 0.045 nan 8.290 nan 0.000 0.520 108 P HA 0.561 nan 4.420 nan 0.000 0.282 108 P C -0.208 177.083 177.300 -0.016 0.000 1.249 108 P CA -0.476 62.617 63.100 -0.012 0.000 0.806 108 P CB 0.829 32.522 31.700 -0.011 0.000 0.984 109 I N 2.679 123.236 120.570 -0.023 0.000 2.311 109 I HA 0.089 4.259 4.170 0.000 0.000 0.297 109 I C 1.265 177.360 176.117 -0.036 0.000 1.131 109 I CA 0.180 61.461 61.300 -0.030 0.000 1.289 109 I CB -0.299 37.677 38.000 -0.040 0.000 1.446 109 I HN 0.041 nan 8.210 nan 0.000 0.524 110 K N 4.439 124.822 120.400 -0.029 0.000 2.686 110 K HA 0.087 4.407 4.320 0.000 0.000 0.244 110 K C 0.517 177.093 176.600 -0.040 0.000 1.262 110 K CA -0.083 56.187 56.287 -0.029 0.000 1.199 110 K CB -0.042 32.448 32.500 -0.018 0.000 1.428 110 K HN 0.564 nan 8.250 nan 0.000 0.247 111 S N 0.753 116.418 115.700 -0.059 0.000 2.603 111 S HA 0.071 4.541 4.470 0.000 0.000 0.268 111 S C 1.236 175.790 174.600 -0.077 0.000 1.317 111 S CA -0.367 57.781 58.200 -0.087 0.000 1.012 111 S CB 1.213 64.336 63.200 -0.128 0.000 0.926 111 S HN 0.496 nan 8.310 nan 0.000 0.539 112 K N 1.717 122.065 120.400 -0.087 0.000 2.137 112 K HA 0.231 4.551 4.320 0.000 0.000 0.202 112 K C -0.051 176.507 176.600 -0.069 0.000 1.052 112 K CA 0.718 56.971 56.287 -0.058 0.000 0.961 112 K CB 0.039 32.522 32.500 -0.029 0.000 0.741 112 K HN 0.596 nan 8.250 nan 0.000 0.452 113 L N 0.613 121.759 121.223 -0.129 0.000 2.333 113 L HA 0.469 4.809 4.340 0.000 0.000 0.263 113 L C -0.743 176.033 176.870 -0.157 0.000 1.014 113 L CA -1.128 53.640 54.840 -0.120 0.000 0.820 113 L CB 2.240 44.238 42.059 -0.101 0.000 1.352 113 L HN -0.086 nan 8.230 nan 0.000 0.421 114 R N 1.463 121.900 120.500 -0.105 0.000 2.599 114 R HA 0.563 4.903 4.340 0.000 0.000 0.295 114 R C -1.166 175.090 176.300 -0.073 0.000 0.963 114 R CA -0.999 55.041 56.100 -0.101 0.000 0.883 114 R CB 2.283 32.544 30.300 -0.066 0.000 1.171 114 R HN 0.351 nan 8.270 nan 0.000 0.450 115 K N 2.766 123.119 120.400 -0.077 0.000 2.267 115 K HA 0.449 4.769 4.320 0.000 0.000 0.246 115 K C -2.525 174.060 176.600 -0.027 0.000 0.954 115 K CA -2.150 54.116 56.287 -0.035 0.000 0.824 115 K CB 2.170 34.659 32.500 -0.018 0.000 1.167 115 K HN 0.352 nan 8.250 nan 0.000 0.431 116 P HA 0.091 nan 4.420 nan 0.000 0.271 116 P C 0.822 178.111 177.300 -0.018 0.000 1.216 116 P CA -0.089 63.016 63.100 0.008 0.000 0.776 116 P CB 0.339 32.062 31.700 0.038 0.000 0.881 117 I N -0.898 119.637 120.570 -0.058 0.000 3.111 117 I HA 0.063 4.233 4.170 0.000 0.000 0.272 117 I C 0.457 176.417 176.117 -0.261 0.000 1.268 117 I CA 0.577 61.779 61.300 -0.163 0.000 1.467 117 I CB -0.620 37.250 38.000 -0.217 0.000 1.087 117 I HN 0.219 nan 8.210 nan 0.000 0.467 118 H N 2.734 121.804 119.070 0.000 0.000 2.556 118 H HA 0.780 5.336 4.556 0.000 0.000 0.310 118 H C -0.555 174.772 175.328 -0.001 0.000 1.057 118 H CA -0.287 55.762 56.048 0.002 0.000 1.264 118 H CB 1.493 31.257 29.762 0.004 0.000 1.404 118 H HN 0.411 nan 8.280 nan 0.000 0.462 119 A N 3.494 126.370 122.820 0.095 0.000 2.572 119 A HA 0.307 4.627 4.320 0.000 0.000 0.295 119 A C -0.844 176.767 177.584 0.044 0.000 1.072 119 A CA -0.975 51.094 52.037 0.054 0.000 0.691 119 A CB 1.481 20.497 19.000 0.026 0.000 1.291 119 A HN 0.501 nan 8.150 nan 0.000 0.404 120 D N 2.247 122.667 120.400 0.033 0.000 2.414 120 D HA 0.429 5.069 4.640 0.000 0.000 0.242 120 D C -2.150 174.161 176.300 0.019 0.000 1.129 120 D CA -0.287 53.729 54.000 0.027 0.000 0.885 120 D CB 0.481 41.294 40.800 0.023 0.000 1.198 120 D HN 0.226 nan 8.370 nan 0.000 0.437 121 P HA 0.180 nan 4.420 nan 0.000 0.269 121 P C -2.445 174.863 177.300 0.014 0.000 1.209 121 P CA -0.934 62.173 63.100 0.012 0.000 0.776 121 P CB -0.288 31.424 31.700 0.019 0.000 0.876 122 P HA -0.039 nan 4.420 nan 0.000 0.263 122 P C 0.253 177.564 177.300 0.017 0.000 1.175 122 P CA 0.339 63.440 63.100 0.001 0.000 0.761 122 P CB 0.215 31.905 31.700 -0.017 0.000 0.794 123 S N 2.745 118.461 115.700 0.026 0.000 2.569 123 S HA -0.025 4.445 4.470 0.000 0.000 0.274 123 S C 1.044 175.692 174.600 0.081 0.000 1.353 123 S CA -0.424 57.814 58.200 0.063 0.000 1.023 123 S CB -0.208 63.027 63.200 0.058 0.000 0.876 123 S HN 0.429 nan 8.310 nan 0.000 0.540 124 F N 3.585 123.532 119.950 -0.005 0.000 2.120 124 F HA -0.071 4.456 4.527 0.000 0.000 0.300 124 F C 2.210 178.006 175.800 -0.008 0.000 1.095 124 F CA 2.062 60.059 58.000 -0.005 0.000 1.249 124 F CB -0.865 38.132 39.000 -0.004 0.000 0.995 124 F HN 0.691 nan 8.300 nan 0.000 0.480 125 A N -0.304 122.573 122.820 0.095 0.000 2.067 125 A HA -0.144 4.177 4.320 0.000 0.000 0.219 125 A C 1.981 179.511 177.584 -0.090 0.000 1.158 125 A CA 1.591 53.624 52.037 -0.005 0.000 0.661 125 A CB -0.749 18.305 19.000 0.089 0.000 0.801 125 A HN 0.601 nan 8.150 nan 0.000 0.452 126 E N -0.038 120.118 120.200 -0.073 0.000 2.481 126 E HA -0.011 4.339 4.350 0.000 0.000 0.195 126 E C 0.013 176.547 176.600 -0.110 0.000 1.047 126 E CA -0.129 56.227 56.400 -0.072 0.000 0.867 126 E CB 0.125 29.802 29.700 -0.038 0.000 0.858 126 E HN 0.565 nan 8.360 nan 0.000 0.513 127 Q N 0.853 120.544 119.800 -0.182 0.000 2.314 127 Q HA 0.097 4.437 4.340 0.000 0.000 0.258 127 Q C -0.094 175.795 176.000 -0.184 0.000 0.954 127 Q CA -0.001 55.685 55.803 -0.194 0.000 0.890 127 Q CB 1.574 30.143 28.738 -0.281 0.000 1.210 127 Q HN -0.028 nan 8.270 nan 0.000 0.410 128 S N 1.004 116.625 115.700 -0.132 0.000 2.533 128 S HA 0.031 4.501 4.470 0.000 0.000 0.282 128 S C 1.207 175.736 174.600 -0.119 0.000 1.304 128 S CA 0.031 58.166 58.200 -0.110 0.000 1.063 128 S CB 0.342 63.492 63.200 -0.083 0.000 0.881 128 S HN 0.660 nan 8.310 nan 0.000 0.493 129 T N 1.841 116.330 114.554 -0.108 0.000 3.088 129 T HA 0.191 4.541 4.350 0.000 0.000 0.259 129 T C 0.471 175.130 174.700 -0.068 0.000 1.122 129 T CA -0.016 62.025 62.100 -0.099 0.000 1.095 129 T CB -0.034 68.783 68.868 -0.085 0.000 0.930 129 T HN 0.349 nan 8.240 nan 0.000 0.508 130 S N 1.023 116.686 115.700 -0.061 0.000 2.532 130 S HA 0.744 5.214 4.470 0.000 0.000 0.299 130 S C -0.165 174.406 174.600 -0.048 0.000 1.105 130 S CA -0.941 57.230 58.200 -0.049 0.000 1.018 130 S CB 1.577 64.751 63.200 -0.042 0.000 1.021 130 S HN 0.664 nan 8.310 nan 0.000 0.483 131 A N 3.124 125.919 122.820 -0.042 0.000 2.440 131 A HA 0.537 4.857 4.320 0.000 0.000 0.251 131 A C 0.286 177.847 177.584 -0.039 0.000 1.089 131 A CA -0.216 51.797 52.037 -0.040 0.000 0.779 131 A CB 0.027 19.006 19.000 -0.034 0.000 1.022 131 A HN 0.834 nan 8.150 nan 0.000 0.492 132 E N 2.096 122.271 120.200 -0.040 0.000 2.408 132 E HA 0.560 4.910 4.350 0.000 0.000 0.275 132 E C -1.259 175.320 176.600 -0.034 0.000 0.935 132 E CA -1.011 55.366 56.400 -0.039 0.000 0.775 132 E CB 0.972 30.646 29.700 -0.044 0.000 1.277 132 E HN 0.336 nan 8.360 nan 0.000 0.455 133 I N 1.904 122.458 120.570 -0.028 0.000 2.474 133 I HA 0.147 4.317 4.170 0.000 0.000 0.287 133 I C 0.036 176.142 176.117 -0.019 0.000 1.048 133 I CA -0.646 60.648 61.300 -0.010 0.000 1.383 133 I CB 0.494 38.489 38.000 -0.008 0.000 1.412 133 I HN 0.566 nan 8.210 nan 0.000 0.531 134 L N 6.335 127.560 121.223 0.004 0.000 2.259 134 L HA 0.285 4.625 4.340 0.000 0.000 0.288 134 L C 0.496 177.395 176.870 0.049 0.000 1.051 134 L CA -0.110 54.714 54.840 -0.027 0.000 0.824 134 L CB 0.431 42.481 42.059 -0.015 0.000 1.206 134 L HN 0.587 nan 8.230 nan 0.000 0.429 135 E N 2.198 122.473 120.200 0.126 0.000 2.328 135 E HA -0.011 4.339 4.350 0.000 0.000 0.265 135 E C 0.593 177.276 176.600 0.137 0.000 1.057 135 E CA 0.536 57.030 56.400 0.157 0.000 0.916 135 E CB 0.757 30.577 29.700 0.201 0.000 0.993 135 E HN 0.808 nan 8.360 nan 0.000 0.446 136 T N 1.212 115.743 114.554 -0.038 0.000 3.044 136 T HA 0.203 4.553 4.350 0.000 0.000 0.255 136 T C 1.485 176.102 174.700 -0.138 0.000 1.073 136 T CA 0.431 62.453 62.100 -0.131 0.000 1.125 136 T CB 0.191 68.869 68.868 -0.317 0.000 0.908 136 T HN 0.700 nan 8.240 nan 0.000 0.480 137 G N 1.505 110.245 108.800 -0.101 0.000 2.179 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 137 G C 0.026 174.892 174.900 -0.056 0.000 0.977 137 G CA 0.126 45.175 45.100 -0.085 0.000 0.641 137 G HN 0.655 nan 8.290 nan 0.000 0.533 138 I N 0.927 121.454 120.570 -0.072 0.000 2.304 138 I HA 0.251 4.421 4.170 0.000 0.000 0.291 138 I C 1.615 177.736 176.117 0.007 0.000 1.018 138 I CA -0.741 60.571 61.300 0.021 0.000 1.260 138 I CB 1.355 39.369 38.000 0.022 0.000 1.390 138 I HN -0.016 nan 8.210 nan 0.000 0.475 139 K N 3.651 124.061 120.400 0.017 0.000 2.020 139 K HA -0.170 4.150 4.320 0.000 0.000 0.212 139 K C 1.774 178.307 176.600 -0.111 0.000 1.050 139 K CA 1.534 57.783 56.287 -0.062 0.000 0.929 139 K CB -0.120 32.339 32.500 -0.068 0.000 0.714 139 K HN 0.539 nan 8.250 nan 0.000 0.443 140 V N 0.980 120.866 119.914 -0.046 0.000 2.255 140 V HA -0.251 3.869 4.120 0.000 0.000 0.247 140 V C 2.376 178.450 176.094 -0.033 0.000 1.051 140 V CA 1.736 64.001 62.300 -0.058 0.000 1.018 140 V CB -0.740 31.098 31.823 0.024 0.000 0.641 140 V HN 0.079 nan 8.190 nan 0.000 0.445 141 V N 0.526 120.452 119.914 0.020 0.000 2.233 141 V HA -0.297 3.823 4.120 0.000 0.000 0.247 141 V C 2.406 178.485 176.094 -0.025 0.000 1.050 141 V CA 2.478 64.778 62.300 -0.000 0.000 1.010 141 V CB -0.846 30.906 31.823 -0.119 0.000 0.637 141 V HN 0.518 nan 8.190 nan 0.000 0.444 142 D N -0.488 119.881 120.400 -0.052 0.000 2.182 142 D HA -0.147 4.493 4.640 0.000 0.000 0.201 142 D C 1.852 178.197 176.300 0.075 0.000 0.986 142 D CA 1.252 55.253 54.000 0.001 0.000 0.847 142 D CB -0.126 40.664 40.800 -0.016 0.000 0.942 142 D HN 0.364 nan 8.370 nan 0.000 0.467 143 L N -0.417 120.778 121.223 -0.046 0.000 2.130 143 L HA 0.084 4.424 4.340 0.000 0.000 0.200 143 L C 1.989 178.869 176.870 0.015 0.000 1.075 143 L CA 1.154 55.932 54.840 -0.104 0.000 0.768 143 L CB -0.106 41.705 42.059 -0.412 0.000 0.933 143 L HN -0.047 nan 8.230 nan 0.000 0.451 144 L N -0.935 120.260 121.223 -0.046 0.000 2.316 144 L HA 0.313 4.653 4.340 0.000 0.000 0.207 144 L C 0.819 177.710 176.870 0.034 0.000 1.070 144 L CA 0.555 55.379 54.840 -0.026 0.000 0.820 144 L CB -0.173 41.845 42.059 -0.067 0.000 0.992 144 L HN 0.231 nan 8.230 nan 0.000 0.466 145 A N 0.666 123.526 122.820 0.065 0.000 3.317 145 A HA 0.447 4.767 4.320 0.000 0.000 0.307 145 A C -2.582 175.108 177.584 0.177 0.000 1.003 145 A CA -1.043 51.062 52.037 0.114 0.000 0.882 145 A CB -0.254 18.825 19.000 0.131 0.000 1.136 145 A HN -0.132 nan 8.150 nan 0.000 0.488 146 P HA 0.054 nan 4.420 nan 0.000 0.268 146 P C -0.841 176.623 177.300 0.273 0.000 1.205 146 P CA 0.413 63.598 63.100 0.142 0.000 0.771 146 P CB 0.423 32.155 31.700 0.053 0.000 0.858 147 Y N 0.976 121.288 120.300 0.020 0.000 2.377 147 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 147 Y C 1.263 177.150 175.900 -0.023 0.000 1.108 147 Y CA -1.204 56.898 58.100 0.003 0.000 1.308 147 Y CB -0.178 38.283 38.460 0.001 0.000 1.216 147 Y HN 0.394 nan 8.280 nan 0.000 0.518 148 A N 5.409 128.275 122.820 0.077 0.000 2.450 148 A HA 0.286 4.606 4.320 0.000 0.000 0.255 148 A C 0.598 178.177 177.584 -0.008 0.000 1.096 148 A CA -0.663 51.381 52.037 0.012 0.000 0.778 148 A CB 0.017 19.003 19.000 -0.024 0.000 1.031 148 A HN 0.820 nan 8.150 nan 0.000 0.494 149 R N 2.003 122.488 120.500 -0.026 0.000 2.401 149 R HA 0.345 4.685 4.340 0.000 0.000 0.299 149 R C 1.140 177.402 176.300 -0.063 0.000 1.064 149 R CA 1.244 57.310 56.100 -0.057 0.000 1.000 149 R CB -0.014 30.238 30.300 -0.080 0.000 0.973 149 R HN 1.650 nan 8.270 nan 0.000 0.438 150 G N 2.646 111.403 108.800 -0.072 0.000 2.179 150 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 150 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 150 G C 0.181 175.037 174.900 -0.072 0.000 1.010 150 G CA 0.211 45.268 45.100 -0.072 0.000 0.736 150 G HN 0.918 nan 8.290 nan 0.000 0.513 151 G N -1.176 107.574 108.800 -0.082 0.000 2.887 151 G HA2 0.732 4.692 3.960 0.000 0.000 0.277 151 G HA3 0.732 4.692 3.960 0.000 0.000 0.277 151 G C -0.646 174.174 174.900 -0.133 0.000 1.346 151 G CA -0.840 44.207 45.100 -0.089 0.000 1.058 151 G HN 0.343 nan 8.290 nan 0.000 0.535 152 K N -0.684 119.633 120.400 -0.138 0.000 2.345 152 K HA 0.606 4.926 4.320 0.000 0.000 0.255 152 K C -1.149 175.312 176.600 -0.231 0.000 0.934 152 K CA -0.274 55.905 56.287 -0.180 0.000 0.801 152 K CB 2.213 34.633 32.500 -0.133 0.000 1.137 152 K HN 0.229 nan 8.250 nan 0.000 0.424 153 I N 1.423 121.810 120.570 -0.306 0.000 2.406 153 I HA 0.343 4.513 4.170 0.000 0.000 0.290 153 I C 0.467 176.439 176.117 -0.241 0.000 0.999 153 I CA -0.429 60.662 61.300 -0.347 0.000 1.124 153 I CB 2.084 39.666 38.000 -0.697 0.000 1.289 153 I HN 0.652 nan 8.210 nan 0.000 0.441 154 G N 6.351 115.040 108.800 -0.186 0.000 2.365 154 G HA2 0.455 4.415 3.960 0.000 0.000 0.293 154 G HA3 0.455 4.415 3.960 0.000 0.000 0.293 154 G C -0.769 174.052 174.900 -0.132 0.000 1.128 154 G CA -0.294 44.662 45.100 -0.240 0.000 0.971 154 G HN 0.458 nan 8.290 nan 0.000 0.422 155 L N 3.412 124.505 121.223 -0.217 0.000 2.276 155 L HA 0.713 5.053 4.340 0.000 0.000 0.286 155 L C -1.134 175.598 176.870 -0.230 0.000 1.061 155 L CA -0.760 54.046 54.840 -0.058 0.000 0.807 155 L CB 0.407 42.502 42.059 0.061 0.000 1.177 155 L HN 0.345 nan 8.230 nan 0.000 0.429 156 F N 3.546 123.507 119.950 0.018 0.000 2.508 156 F HA 0.834 5.361 4.527 0.000 0.000 0.325 156 F C 0.709 176.523 175.800 0.023 0.000 1.090 156 F CA -0.186 57.833 58.000 0.031 0.000 0.945 156 F CB 2.172 41.190 39.000 0.029 0.000 1.156 156 F HN 0.675 nan 8.300 nan 0.000 0.463 157 G N 0.992 109.918 108.800 0.209 0.000 2.653 157 G HA2 0.393 4.353 3.960 0.000 0.000 0.656 157 G HA3 0.393 4.353 3.960 0.000 0.000 0.656 157 G C -0.321 174.650 174.900 0.118 0.000 1.419 157 G CA -0.569 44.615 45.100 0.140 0.000 0.862 157 G HN 1.051 nan 8.290 nan 0.000 0.639 158 G N 0.352 109.218 108.800 0.111 0.000 3.311 158 G HA2 0.832 4.792 3.960 0.000 0.000 0.169 158 G HA3 0.832 4.792 3.960 0.000 0.000 0.169 158 G C 0.889 175.842 174.900 0.088 0.000 1.852 158 G CA 0.831 45.993 45.100 0.104 0.000 1.010 158 G HN 2.052 nan 8.290 nan 0.000 0.530 159 A N -2.173 120.692 122.820 0.076 0.000 2.279 159 A HA 0.597 4.917 4.320 0.000 0.000 0.303 159 A C 1.141 178.763 177.584 0.063 0.000 1.108 159 A CA 0.619 52.697 52.037 0.067 0.000 0.830 159 A CB 0.290 19.324 19.000 0.057 0.000 1.106 159 A HN 2.365 nan 8.150 nan 0.000 0.493 160 G N -0.885 107.952 108.800 0.062 0.000 2.221 160 G HA2 -0.043 3.917 3.960 0.000 0.000 0.265 160 G HA3 -0.043 3.917 3.960 0.000 0.000 0.265 160 G C 0.401 175.349 174.900 0.079 0.000 1.041 160 G CA 1.009 46.149 45.100 0.067 0.000 0.807 160 G HN 2.156 nan 8.290 nan 0.000 0.502 161 V N -4.220 115.746 119.914 0.087 0.000 3.382 161 V HA 0.681 4.801 4.120 0.000 0.000 0.296 161 V C 1.603 177.779 176.094 0.138 0.000 1.529 161 V CA 0.773 63.124 62.300 0.084 0.000 1.048 161 V CB 0.144 31.996 31.823 0.049 0.000 0.878 161 V HN 2.166 nan 8.190 nan 0.000 0.442 162 G N 1.806 110.697 108.800 0.152 0.000 2.256 162 G HA2 -0.317 3.643 3.960 0.000 0.000 0.272 162 G HA3 -0.317 3.643 3.960 0.000 0.000 0.272 162 G C 0.697 175.717 174.900 0.200 0.000 1.076 162 G CA 0.897 46.103 45.100 0.176 0.000 0.882 162 G HN 0.601 nan 8.290 nan 0.000 0.497 163 K N -0.408 120.084 120.400 0.153 0.000 2.002 163 K HA -0.129 4.191 4.320 0.000 0.000 0.209 163 K C 2.980 179.707 176.600 0.212 0.000 1.048 163 K CA 2.223 58.619 56.287 0.182 0.000 0.930 163 K CB -0.308 32.278 32.500 0.143 0.000 0.714 163 K HN 0.614 nan 8.250 nan 0.000 0.438 164 T N -1.426 113.201 114.554 0.122 0.000 2.788 164 T HA -0.085 4.265 4.350 0.000 0.000 0.268 164 T C 1.968 176.695 174.700 0.045 0.000 1.044 164 T CA 1.312 63.443 62.100 0.052 0.000 1.139 164 T CB -0.515 68.346 68.868 -0.012 0.000 0.867 164 T HN -0.004 nan 8.240 nan 0.000 0.454 165 V N 0.534 120.498 119.914 0.084 0.000 2.490 165 V HA -0.011 4.109 4.120 0.000 0.000 0.250 165 V C 2.153 178.363 176.094 0.194 0.000 1.061 165 V CA 1.596 63.962 62.300 0.111 0.000 1.064 165 V CB -1.004 30.884 31.823 0.109 0.000 0.670 165 V HN 0.463 nan 8.190 nan 0.000 0.461 166 F N 0.543 120.575 119.950 0.137 0.000 2.084 166 F HA -0.132 4.395 4.527 0.000 0.000 0.296 166 F C 2.133 177.956 175.800 0.039 0.000 1.111 166 F CA 1.639 59.719 58.000 0.132 0.000 1.224 166 F CB -0.209 38.920 39.000 0.216 0.000 0.991 166 F HN 0.021 nan 8.300 nan 0.000 0.471 167 I N 0.294 120.979 120.570 0.191 0.000 2.151 167 I HA -0.394 3.776 4.170 0.000 0.000 0.243 167 I C 2.374 178.362 176.117 -0.214 0.000 1.080 167 I CA 1.808 63.091 61.300 -0.028 0.000 1.339 167 I CB -0.616 37.279 38.000 -0.175 0.000 1.039 167 I HN 0.272 nan 8.210 nan 0.000 0.409 168 Q N -0.225 119.469 119.800 -0.177 0.000 2.224 168 Q HA -0.258 4.082 4.340 0.000 0.000 0.203 168 Q C 2.019 177.915 176.000 -0.172 0.000 0.970 168 Q CA 1.371 57.077 55.803 -0.161 0.000 0.865 168 Q CB -0.018 28.660 28.738 -0.101 0.000 0.922 168 Q HN 0.381 nan 8.270 nan 0.000 0.445 169 E N 0.646 120.670 120.200 -0.294 0.000 2.112 169 E HA -0.082 4.268 4.350 0.000 0.000 0.190 169 E C 1.650 178.013 176.600 -0.394 0.000 0.979 169 E CA 0.584 56.708 56.400 -0.459 0.000 0.814 169 E CB -0.043 29.038 29.700 -1.032 0.000 0.762 169 E HN 0.273 nan 8.360 nan 0.000 0.460 170 L N 0.210 121.224 121.223 -0.349 0.000 2.046 170 L HA -0.156 4.184 4.340 0.000 0.000 0.208 170 L C 2.402 179.280 176.870 0.013 0.000 1.077 170 L CA 1.088 55.836 54.840 -0.153 0.000 0.747 170 L CB -0.431 41.642 42.059 0.023 0.000 0.896 170 L HN 0.221 nan 8.230 nan 0.000 0.432 171 I N -0.029 120.588 120.570 0.078 0.000 2.127 171 I HA -0.349 3.821 4.170 0.000 0.000 0.241 171 I C 2.337 178.462 176.117 0.013 0.000 1.075 171 I CA 1.756 63.118 61.300 0.102 0.000 1.334 171 I CB -0.439 37.597 38.000 0.060 0.000 1.040 171 I HN 0.347 nan 8.210 nan 0.000 0.405 172 N N 1.080 119.750 118.700 -0.050 0.000 2.084 172 N HA -0.189 4.551 4.740 0.000 0.000 0.190 172 N C 1.594 177.053 175.510 -0.086 0.000 1.030 172 N CA 1.683 54.694 53.050 -0.066 0.000 0.849 172 N CB -0.088 38.344 38.487 -0.091 0.000 1.012 172 N HN 0.195 nan 8.380 nan 0.000 0.423 173 N N 0.019 118.645 118.700 -0.124 0.000 2.171 173 N HA -0.029 4.711 4.740 0.000 0.000 0.184 173 N C 1.391 176.830 175.510 -0.119 0.000 1.021 173 N CA 0.628 53.594 53.050 -0.140 0.000 0.854 173 N CB -0.244 38.131 38.487 -0.187 0.000 0.994 173 N HN 0.255 nan 8.380 nan 0.000 0.426 174 I N 1.068 121.604 120.570 -0.056 0.000 2.361 174 I HA -0.106 4.064 4.170 0.000 0.000 0.251 174 I C 2.115 178.207 176.117 -0.041 0.000 1.133 174 I CA 0.516 61.824 61.300 0.012 0.000 1.413 174 I CB -1.515 36.520 38.000 0.059 0.000 1.073 174 I HN 0.018 nan 8.210 nan 0.000 0.424 175 A N 0.429 123.209 122.820 -0.067 0.000 1.873 175 A HA -0.146 4.174 4.320 0.000 0.000 0.215 175 A C 2.323 179.835 177.584 -0.121 0.000 1.186 175 A CA 1.204 53.174 52.037 -0.112 0.000 0.616 175 A CB -0.286 18.679 19.000 -0.058 0.000 0.823 175 A HN 0.191 nan 8.150 nan 0.000 0.442 176 K N -0.398 119.937 120.400 -0.108 0.000 2.167 176 K HA 0.096 4.416 4.320 0.000 0.000 0.203 176 K C 2.121 178.631 176.600 -0.150 0.000 1.052 176 K CA 1.192 57.413 56.287 -0.110 0.000 0.956 176 K CB -0.330 32.115 32.500 -0.091 0.000 0.735 176 K HN 0.443 nan 8.250 nan 0.000 0.451 177 A N 0.375 123.060 122.820 -0.224 0.000 1.911 177 A HA -0.045 4.275 4.320 0.000 0.000 0.212 177 A C 1.473 178.791 177.584 -0.442 0.000 1.189 177 A CA 0.790 52.603 52.037 -0.374 0.000 0.639 177 A CB -0.171 18.509 19.000 -0.533 0.000 0.839 177 A HN 0.228 nan 8.150 nan 0.000 0.449 178 H N -1.611 117.406 119.070 -0.090 0.000 2.827 178 H HA 0.267 4.823 4.556 0.000 0.000 0.269 178 H C 1.348 176.597 175.328 -0.132 0.000 1.031 178 H CA 0.367 56.358 56.048 -0.095 0.000 1.202 178 H CB 0.328 30.039 29.762 -0.086 0.000 1.511 178 H HN 0.592 nan 8.280 nan 0.000 0.517 179 G N 1.358 110.104 108.800 -0.088 0.000 2.221 179 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 179 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 179 G C 0.553 175.248 174.900 -0.341 0.000 1.041 179 G CA 0.357 45.335 45.100 -0.203 0.000 0.807 179 G HN 0.693 nan 8.290 nan 0.000 0.502 180 G N -1.048 107.583 108.800 -0.282 0.000 2.416 180 G HA2 0.724 4.684 3.960 0.000 0.000 0.329 180 G HA3 0.724 4.684 3.960 0.000 0.000 0.329 180 G C -0.211 174.469 174.900 -0.366 0.000 1.173 180 G CA -0.976 43.927 45.100 -0.327 0.000 0.929 180 G HN 0.151 nan 8.290 nan 0.000 0.475 181 F N 0.369 120.164 119.950 -0.258 0.000 2.348 181 F HA 0.646 5.173 4.527 0.000 0.000 0.308 181 F C 1.058 176.761 175.800 -0.161 0.000 1.175 181 F CA -0.452 57.358 58.000 -0.316 0.000 1.080 181 F CB 1.451 40.003 39.000 -0.747 0.000 1.341 181 F HN 0.286 nan 8.300 nan 0.000 0.518 182 S N -0.418 115.385 115.700 0.170 0.000 2.570 182 S HA 0.763 5.233 4.470 0.000 0.000 0.286 182 S C -1.348 173.382 174.600 0.217 0.000 1.099 182 S CA -0.754 57.574 58.200 0.213 0.000 0.913 182 S CB 2.241 65.643 63.200 0.337 0.000 1.085 182 S HN 0.255 nan 8.310 nan 0.000 0.480 183 V N 2.607 122.676 119.914 0.258 0.000 2.531 183 V HA 0.499 4.619 4.120 0.000 0.000 0.301 183 V C -1.305 174.979 176.094 0.316 0.000 1.034 183 V CA -0.637 61.798 62.300 0.226 0.000 0.865 183 V CB 1.296 33.215 31.823 0.159 0.000 0.995 183 V HN 0.836 nan 8.190 nan 0.000 0.424 184 F N 3.618 123.625 119.950 0.095 0.000 2.411 184 F HA 0.665 5.192 4.527 0.000 0.000 0.352 184 F C 0.334 176.071 175.800 -0.105 0.000 1.123 184 F CA 0.019 58.055 58.000 0.060 0.000 1.044 184 F CB 1.538 40.495 39.000 -0.072 0.000 1.135 184 F HN 0.471 nan 8.300 nan 0.000 0.461 185 T N 4.873 119.188 114.554 -0.398 0.000 2.770 185 T HA 0.483 4.833 4.350 0.000 0.000 0.283 185 T C 0.140 174.625 174.700 -0.359 0.000 0.988 185 T CA -0.601 61.320 62.100 -0.298 0.000 0.957 185 T CB 1.205 69.956 68.868 -0.194 0.000 0.930 185 T HN 0.844 nan 8.240 nan 0.000 0.443 186 G N 2.347 111.114 108.800 -0.055 0.000 2.571 186 G HA2 0.491 4.451 3.960 0.000 0.000 0.327 186 G HA3 0.491 4.451 3.960 0.000 0.000 0.327 186 G C -0.268 174.753 174.900 0.202 0.000 1.008 186 G CA -0.399 44.863 45.100 0.269 0.000 1.136 186 G HN 0.666 nan 8.290 nan 0.000 0.444 187 V N 2.609 122.581 119.914 0.097 0.000 2.368 187 V HA 0.526 4.646 4.120 0.000 0.000 0.266 187 V C 1.316 177.475 176.094 0.108 0.000 1.045 187 V CA 0.519 62.878 62.300 0.098 0.000 0.899 187 V CB 0.662 32.535 31.823 0.084 0.000 1.006 187 V HN 1.248 nan 8.190 nan 0.000 0.470 188 G N 3.931 112.792 108.800 0.101 0.000 2.323 188 G HA2 -0.269 3.691 3.960 0.000 0.000 0.292 188 G HA3 -0.269 3.691 3.960 0.000 0.000 0.292 188 G C 0.010 174.962 174.900 0.086 0.000 1.040 188 G CA 0.591 45.736 45.100 0.076 0.000 0.942 188 G HN 0.915 nan 8.290 nan 0.000 0.506 189 E N 0.033 120.307 120.200 0.123 0.000 2.289 189 E HA 0.460 4.810 4.350 0.000 0.000 0.278 189 E C 1.056 177.675 176.600 0.032 0.000 1.032 189 E CA -0.831 55.642 56.400 0.122 0.000 0.854 189 E CB 0.394 30.241 29.700 0.245 0.000 1.046 189 E HN 0.427 nan 8.360 nan 0.000 0.409 190 R N 3.600 124.110 120.500 0.017 0.000 2.480 190 R HA -0.005 4.335 4.340 0.000 0.000 0.303 190 R C 0.908 177.162 176.300 -0.076 0.000 0.985 190 R CA 0.409 56.498 56.100 -0.018 0.000 1.051 190 R CB 0.237 30.534 30.300 -0.005 0.000 0.935 190 R HN 0.730 nan 8.270 nan 0.000 0.410 191 T N 2.556 117.057 114.554 -0.088 0.000 2.653 191 T HA -0.256 4.095 4.350 0.000 0.000 0.268 191 T C 1.793 176.417 174.700 -0.128 0.000 1.035 191 T CA 1.447 63.465 62.100 -0.136 0.000 1.154 191 T CB -0.157 68.657 68.868 -0.089 0.000 0.862 191 T HN 0.573 nan 8.240 nan 0.000 0.441 192 R N 0.862 121.319 120.500 -0.072 0.000 2.119 192 R HA -0.178 4.162 4.340 0.000 0.000 0.246 192 R C 2.234 178.503 176.300 -0.052 0.000 1.146 192 R CA 1.906 57.976 56.100 -0.049 0.000 0.962 192 R CB -0.146 30.140 30.300 -0.024 0.000 0.863 192 R HN 0.559 nan 8.270 nan 0.000 0.442 193 E N -1.612 118.554 120.200 -0.057 0.000 2.230 193 E HA -0.044 4.307 4.350 0.000 0.000 0.192 193 E C 1.837 178.384 176.600 -0.089 0.000 0.987 193 E CA 0.665 57.042 56.400 -0.039 0.000 0.841 193 E CB 0.016 29.721 29.700 0.007 0.000 0.783 193 E HN 0.547 nan 8.360 nan 0.000 0.481 194 G N 1.799 110.452 108.800 -0.246 0.000 2.418 194 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 194 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 194 G C 1.431 176.185 174.900 -0.244 0.000 1.158 194 G CA 0.622 45.396 45.100 -0.544 0.000 0.771 194 G HN 0.198 nan 8.290 nan 0.000 0.545 195 N N 0.762 119.368 118.700 -0.157 0.000 2.166 195 N HA -0.125 4.615 4.740 0.000 0.000 0.186 195 N C 1.460 176.995 175.510 0.041 0.000 1.019 195 N CA 1.430 54.470 53.050 -0.017 0.000 0.856 195 N CB -0.139 38.333 38.487 -0.026 0.000 0.993 195 N HN 0.148 nan 8.380 nan 0.000 0.426 196 D N 0.928 121.331 120.400 0.006 0.000 2.117 196 D HA -0.118 4.522 4.640 0.000 0.000 0.198 196 D C 2.024 178.339 176.300 0.025 0.000 0.982 196 D CA 0.382 54.393 54.000 0.019 0.000 0.828 196 D CB -0.308 40.498 40.800 0.010 0.000 0.967 196 D HN 0.233 nan 8.370 nan 0.000 0.464 197 L N 0.056 121.289 121.223 0.018 0.000 2.046 197 L HA -0.191 4.149 4.340 0.000 0.000 0.208 197 L C 2.289 179.195 176.870 0.061 0.000 1.077 197 L CA 1.410 56.248 54.840 -0.003 0.000 0.747 197 L CB -0.568 41.463 42.059 -0.046 0.000 0.896 197 L HN -0.005 nan 8.230 nan 0.000 0.432 198 Y N 0.291 120.590 120.300 -0.001 0.000 2.163 198 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 198 Y C 2.851 178.755 175.900 0.006 0.000 1.136 198 Y CA 2.035 60.150 58.100 0.026 0.000 1.147 198 Y CB -0.326 38.169 38.460 0.059 0.000 0.987 198 Y HN 0.165 nan 8.280 nan 0.000 0.509 199 R N 0.353 120.829 120.500 -0.040 0.000 2.120 199 R HA -0.185 4.155 4.340 0.000 0.000 0.234 199 R C 2.259 178.507 176.300 -0.087 0.000 1.123 199 R CA 1.749 57.780 56.100 -0.115 0.000 0.975 199 R CB -0.264 30.026 30.300 -0.016 0.000 0.866 199 R HN 0.566 nan 8.270 nan 0.000 0.446 200 E N -0.158 120.026 120.200 -0.027 0.000 2.170 200 E HA -0.102 4.248 4.350 0.000 0.000 0.191 200 E C 1.886 178.485 176.600 -0.002 0.000 0.981 200 E CA 0.491 56.910 56.400 0.032 0.000 0.830 200 E CB 0.093 29.829 29.700 0.060 0.000 0.775 200 E HN 0.333 nan 8.360 nan 0.000 0.470 201 M N 0.349 119.912 119.600 -0.062 0.000 2.296 201 M HA -0.102 4.378 4.480 0.000 0.000 0.265 201 M C 2.053 178.294 176.300 -0.098 0.000 1.064 201 M CA 1.225 56.480 55.300 -0.074 0.000 1.109 201 M CB 0.078 32.633 32.600 -0.075 0.000 1.396 201 M HN -0.023 nan 8.290 nan 0.000 0.430 202 K N 0.113 120.411 120.400 -0.170 0.000 2.103 202 K HA -0.119 4.201 4.320 0.000 0.000 0.204 202 K C 1.731 178.265 176.600 -0.111 0.000 1.052 202 K CA 1.119 57.301 56.287 -0.174 0.000 0.945 202 K CB -0.053 32.283 32.500 -0.273 0.000 0.722 202 K HN 0.400 nan 8.250 nan 0.000 0.443 203 E N -0.100 120.046 120.200 -0.091 0.000 2.150 203 E HA -0.138 4.212 4.350 0.000 0.000 0.193 203 E C 1.803 178.364 176.600 -0.066 0.000 0.985 203 E CA 1.122 57.468 56.400 -0.090 0.000 0.814 203 E CB 0.077 29.724 29.700 -0.088 0.000 0.752 203 E HN 0.128 nan 8.360 nan 0.000 0.466 204 T N -1.745 112.807 114.554 -0.004 0.000 3.067 204 T HA 0.100 4.450 4.350 0.000 0.000 0.257 204 T C 1.269 175.966 174.700 -0.004 0.000 1.105 204 T CA 1.003 63.123 62.100 0.033 0.000 1.104 204 T CB 0.041 68.961 68.868 0.087 0.000 0.925 204 T HN 0.408 nan 8.240 nan 0.000 0.498 205 G N 0.327 109.110 108.800 -0.028 0.000 2.176 205 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 205 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 205 G C 1.150 176.038 174.900 -0.020 0.000 0.979 205 G CA 0.757 45.840 45.100 -0.028 0.000 0.641 205 G HN 1.096 nan 8.290 nan 0.000 0.530 206 V N -1.620 118.281 119.914 -0.022 0.000 2.970 206 V HA 0.461 4.581 4.120 0.000 0.000 0.260 206 V C 1.196 177.283 176.094 -0.012 0.000 1.100 206 V CA 1.289 63.580 62.300 -0.014 0.000 1.122 206 V CB -0.178 31.630 31.823 -0.025 0.000 0.721 206 V HN 0.471 nan 8.190 nan 0.000 0.483 207 I N 1.846 122.398 120.570 -0.029 0.000 2.465 207 I HA 0.502 4.672 4.170 0.000 0.000 0.291 207 I C -0.759 175.333 176.117 -0.040 0.000 1.014 207 I CA -0.313 60.972 61.300 -0.026 0.000 1.093 207 I CB 1.764 39.746 38.000 -0.029 0.000 1.267 207 I HN 0.117 nan 8.210 nan 0.000 0.431 208 N N 6.748 125.435 118.700 -0.023 0.000 2.540 208 N HA 0.349 5.089 4.740 0.000 0.000 0.275 208 N C 0.381 175.884 175.510 -0.012 0.000 1.053 208 N CA -0.400 52.636 53.050 -0.025 0.000 0.876 208 N CB 1.739 40.217 38.487 -0.016 0.000 1.284 208 N HN 0.557 nan 8.380 nan 0.000 0.518 209 L N 1.941 123.155 121.223 -0.014 0.000 2.017 209 L HA -0.085 4.255 4.340 0.000 0.000 0.208 209 L C 1.832 178.703 176.870 0.003 0.000 1.073 209 L CA 1.276 56.118 54.840 0.005 0.000 0.745 209 L CB -0.068 41.995 42.059 0.007 0.000 0.894 209 L HN 0.540 nan 8.230 nan 0.000 0.432 210 E N -0.178 120.019 120.200 -0.005 0.000 2.152 210 E HA -0.042 4.308 4.350 0.000 0.000 0.192 210 E C 1.490 178.090 176.600 -0.001 0.000 0.983 210 E CA 0.723 57.121 56.400 -0.003 0.000 0.818 210 E CB 0.088 29.784 29.700 -0.008 0.000 0.758 210 E HN 0.555 nan 8.360 nan 0.000 0.467 211 G N 0.473 109.272 108.800 -0.001 0.000 3.434 211 G HA2 0.222 4.182 3.960 0.000 0.000 0.197 211 G HA3 0.222 4.182 3.960 0.000 0.000 0.197 211 G C -0.492 174.412 174.900 0.007 0.000 1.559 211 G CA -0.445 44.657 45.100 0.003 0.000 0.852 211 G HN -0.057 nan 8.290 nan 0.000 0.682 212 E N 0.073 120.280 120.200 0.012 0.000 2.199 212 E HA 0.547 4.897 4.350 0.000 0.000 0.269 212 E C -0.945 175.662 176.600 0.012 0.000 0.899 212 E CA -0.360 56.050 56.400 0.016 0.000 0.772 212 E CB 2.139 31.866 29.700 0.044 0.000 1.155 212 E HN 0.211 nan 8.360 nan 0.000 0.408 213 S N 1.400 117.093 115.700 -0.012 0.000 2.690 213 S HA 0.272 4.742 4.470 0.000 0.000 0.291 213 S C 0.592 175.182 174.600 -0.016 0.000 1.138 213 S CA -0.682 57.509 58.200 -0.015 0.000 1.013 213 S CB 1.316 64.501 63.200 -0.025 0.000 1.053 213 S HN 0.419 nan 8.310 nan 0.000 0.539 214 K N 0.041 120.458 120.400 0.030 0.000 2.391 214 K HA 0.327 4.647 4.320 0.000 0.000 0.197 214 K C -0.228 176.423 176.600 0.086 0.000 1.087 214 K CA 0.139 56.509 56.287 0.138 0.000 1.012 214 K CB 0.913 33.500 32.500 0.146 0.000 0.925 214 K HN 0.293 nan 8.250 nan 0.000 0.547 215 V N 0.547 120.474 119.914 0.023 0.000 2.823 215 V HA 0.736 4.856 4.120 0.000 0.000 0.312 215 V C -1.759 174.353 176.094 0.029 0.000 1.072 215 V CA -0.900 61.431 62.300 0.051 0.000 0.937 215 V CB 1.814 33.678 31.823 0.068 0.000 1.013 215 V HN 0.114 nan 8.190 nan 0.000 0.430 216 A N 6.582 129.440 122.820 0.064 0.000 2.318 216 A HA 0.843 5.163 4.320 0.000 0.000 0.324 216 A C -1.003 176.601 177.584 0.034 0.000 1.170 216 A CA -0.634 51.433 52.037 0.050 0.000 0.810 216 A CB 0.864 19.913 19.000 0.081 0.000 1.198 216 A HN 0.860 nan 8.150 nan 0.000 0.484 217 L N 2.777 123.983 121.223 -0.029 0.000 2.295 217 L HA 0.589 4.929 4.340 0.000 0.000 0.285 217 L C -0.824 175.891 176.870 -0.258 0.000 1.035 217 L CA -0.806 53.926 54.840 -0.180 0.000 0.806 217 L CB 1.618 43.552 42.059 -0.209 0.000 1.214 217 L HN 0.406 nan 8.230 nan 0.000 0.426 218 V N 3.396 123.092 119.914 -0.365 0.000 2.531 218 V HA 0.476 4.596 4.120 0.000 0.000 0.301 218 V C -0.783 175.088 176.094 -0.372 0.000 1.034 218 V CA -0.447 61.703 62.300 -0.251 0.000 0.865 218 V CB 1.747 33.497 31.823 -0.121 0.000 0.995 218 V HN 0.367 nan 8.190 nan 0.000 0.424 219 F N 2.068 122.049 119.950 0.053 0.000 2.507 219 F HA 0.746 5.273 4.527 0.000 0.000 0.325 219 F C 0.730 176.550 175.800 0.033 0.000 1.116 219 F CA -0.906 57.128 58.000 0.057 0.000 0.930 219 F CB 2.366 41.394 39.000 0.047 0.000 1.146 219 F HN 0.531 nan 8.300 nan 0.000 0.447 220 G N 3.303 112.258 108.800 0.258 0.000 3.678 220 G HA2 0.393 4.353 3.960 0.000 0.000 0.344 220 G HA3 0.393 4.353 3.960 0.000 0.000 0.344 220 G C -0.612 174.368 174.900 0.133 0.000 1.450 220 G CA -0.496 44.693 45.100 0.149 0.000 1.078 220 G HN 0.572 nan 8.290 nan 0.000 0.474 221 Q N 0.831 120.696 119.800 0.107 0.000 2.479 221 Q HA 0.083 4.423 4.340 0.000 0.000 0.267 221 Q C 1.730 177.755 176.000 0.041 0.000 1.071 221 Q CA 0.023 55.859 55.803 0.055 0.000 0.935 221 Q CB 1.176 29.919 28.738 0.008 0.000 1.295 221 Q HN 0.563 nan 8.270 nan 0.000 0.476 222 M N 2.042 121.658 119.600 0.027 0.000 2.144 222 M HA -0.227 4.253 4.480 0.000 0.000 0.260 222 M C 1.395 177.701 176.300 0.011 0.000 1.067 222 M CA 1.687 56.998 55.300 0.019 0.000 1.095 222 M CB -0.076 32.531 32.600 0.012 0.000 1.365 222 M HN 0.726 nan 8.290 nan 0.000 0.406 223 N N -0.023 118.681 118.700 0.007 0.000 2.461 223 N HA -0.037 4.703 4.740 0.000 0.000 0.188 223 N C -0.436 175.078 175.510 0.007 0.000 1.134 223 N CA 0.296 53.348 53.050 0.004 0.000 0.878 223 N CB -0.300 38.187 38.487 -0.001 0.000 0.972 223 N HN 0.427 nan 8.380 nan 0.000 0.456 224 E N 1.631 121.840 120.200 0.014 0.000 2.349 224 E HA 0.266 4.616 4.350 0.000 0.000 0.265 224 E C -2.189 174.419 176.600 0.012 0.000 1.064 224 E CA -1.987 54.423 56.400 0.016 0.000 0.886 224 E CB 0.688 30.404 29.700 0.027 0.000 1.036 224 E HN 0.251 nan 8.360 nan 0.000 0.413 225 P HA -0.005 nan 4.420 nan 0.000 0.270 225 P C -2.274 175.029 177.300 0.004 0.000 1.223 225 P CA -1.153 61.951 63.100 0.006 0.000 0.785 225 P CB 0.036 31.741 31.700 0.008 0.000 0.923 226 P HA -0.167 nan 4.420 nan 0.000 0.216 226 P C 1.697 178.991 177.300 -0.010 0.000 1.150 226 P CA 2.087 65.177 63.100 -0.016 0.000 0.843 226 P CB -0.576 31.108 31.700 -0.027 0.000 0.787 227 G N -0.011 108.790 108.800 0.002 0.000 2.442 227 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 227 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 227 G C 1.630 176.547 174.900 0.028 0.000 1.141 227 G CA 1.054 46.163 45.100 0.016 0.000 0.763 227 G HN 0.364 nan 8.290 nan 0.000 0.554 228 A N 0.669 123.505 122.820 0.026 0.000 1.872 228 A HA 0.115 4.435 4.320 0.000 0.000 0.214 228 A C 2.425 180.034 177.584 0.042 0.000 1.187 228 A CA 1.466 53.524 52.037 0.035 0.000 0.614 228 A CB -0.333 18.686 19.000 0.033 0.000 0.826 228 A HN 0.308 nan 8.150 nan 0.000 0.442 229 R N -0.306 120.215 120.500 0.036 0.000 2.152 229 R HA -0.023 4.317 4.340 0.000 0.000 0.232 229 R C 2.236 178.572 176.300 0.061 0.000 1.117 229 R CA 1.067 57.194 56.100 0.046 0.000 0.981 229 R CB -0.356 29.959 30.300 0.024 0.000 0.870 229 R HN 0.521 nan 8.270 nan 0.000 0.451 230 A N 0.575 123.413 122.820 0.030 0.000 1.968 230 A HA -0.059 4.261 4.320 0.000 0.000 0.217 230 A C 1.780 179.453 177.584 0.148 0.000 1.169 230 A CA 0.957 53.009 52.037 0.026 0.000 0.638 230 A CB 0.006 18.978 19.000 -0.047 0.000 0.812 230 A HN 0.057 nan 8.150 nan 0.000 0.446 231 R N -0.248 120.310 120.500 0.097 0.000 2.223 231 R HA 0.030 4.370 4.340 0.000 0.000 0.198 231 R C 2.002 178.322 176.300 0.033 0.000 0.984 231 R CA 1.222 57.364 56.100 0.069 0.000 1.018 231 R CB -0.999 29.326 30.300 0.043 0.000 0.945 231 R HN 0.540 nan 8.270 nan 0.000 0.479 232 V N -0.456 119.487 119.914 0.048 0.000 2.380 232 V HA -0.187 3.933 4.120 0.000 0.000 0.251 232 V C 2.454 178.537 176.094 -0.019 0.000 1.063 232 V CA 1.806 64.117 62.300 0.019 0.000 1.055 232 V CB -1.348 30.500 31.823 0.042 0.000 0.657 232 V HN 0.147 nan 8.190 nan 0.000 0.455 233 A N 1.161 123.975 122.820 -0.010 0.000 1.917 233 A HA -0.140 4.180 4.320 0.000 0.000 0.219 233 A C 2.267 179.773 177.584 -0.129 0.000 1.182 233 A CA 2.435 54.406 52.037 -0.109 0.000 0.633 233 A CB -0.709 18.152 19.000 -0.231 0.000 0.819 233 A HN 0.600 nan 8.150 nan 0.000 0.448 234 L N -1.055 120.105 121.223 -0.106 0.000 2.141 234 L HA -0.128 4.212 4.340 0.000 0.000 0.209 234 L C 2.742 179.539 176.870 -0.121 0.000 1.094 234 L CA 1.548 56.304 54.840 -0.140 0.000 0.763 234 L CB -1.103 40.829 42.059 -0.211 0.000 0.908 234 L HN 0.333 nan 8.230 nan 0.000 0.437 235 T N 0.093 114.589 114.554 -0.096 0.000 2.652 235 T HA -0.152 4.198 4.350 0.000 0.000 0.267 235 T C 1.885 176.546 174.700 -0.065 0.000 1.039 235 T CA 1.625 63.680 62.100 -0.075 0.000 1.153 235 T CB -0.616 68.221 68.868 -0.052 0.000 0.863 235 T HN 0.555 nan 8.240 nan 0.000 0.428 236 G N 1.232 109.993 108.800 -0.066 0.000 2.422 236 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 236 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 236 G C 1.548 176.425 174.900 -0.039 0.000 1.146 236 G CA 0.796 45.864 45.100 -0.052 0.000 0.769 236 G HN 0.434 nan 8.290 nan 0.000 0.547 237 L N 0.911 122.093 121.223 -0.068 0.000 2.083 237 L HA 0.027 4.367 4.340 0.000 0.000 0.209 237 L C 2.758 179.607 176.870 -0.034 0.000 1.083 237 L CA 2.502 57.303 54.840 -0.064 0.000 0.752 237 L CB -0.891 41.105 42.059 -0.105 0.000 0.899 237 L HN 0.142 nan 8.230 nan 0.000 0.433 238 T N 0.185 114.712 114.554 -0.045 0.000 2.737 238 T HA -0.115 4.235 4.350 0.000 0.000 0.265 238 T C 1.955 176.645 174.700 -0.017 0.000 1.038 238 T CA 1.971 64.051 62.100 -0.033 0.000 1.144 238 T CB -0.323 68.512 68.868 -0.056 0.000 0.866 238 T HN 0.359 nan 8.240 nan 0.000 0.434 239 I N 1.571 122.123 120.570 -0.030 0.000 2.208 239 I HA -0.225 3.946 4.170 0.000 0.000 0.245 239 I C 2.935 179.091 176.117 0.064 0.000 1.097 239 I CA 1.341 62.617 61.300 -0.039 0.000 1.363 239 I CB -0.577 37.420 38.000 -0.005 0.000 1.051 239 I HN 0.194 nan 8.210 nan 0.000 0.413 240 A N 0.331 123.236 122.820 0.141 0.000 1.930 240 A HA -0.191 4.129 4.320 0.000 0.000 0.217 240 A C 2.226 179.923 177.584 0.188 0.000 1.175 240 A CA 1.465 53.646 52.037 0.241 0.000 0.627 240 A CB -0.509 18.569 19.000 0.130 0.000 0.815 240 A HN 0.440 nan 8.150 nan 0.000 0.443 241 E N -1.598 118.656 120.200 0.091 0.000 2.077 241 E HA -0.217 4.133 4.350 0.000 0.000 0.193 241 E C 1.812 178.450 176.600 0.063 0.000 0.989 241 E CA 1.413 57.847 56.400 0.057 0.000 0.800 241 E CB -0.311 29.404 29.700 0.024 0.000 0.746 241 E HN 0.780 nan 8.360 nan 0.000 0.452 242 Y N 0.301 120.546 120.300 -0.090 0.000 2.165 242 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 242 Y C 1.828 177.657 175.900 -0.118 0.000 1.155 242 Y CA 1.617 59.620 58.100 -0.162 0.000 1.164 242 Y CB -0.218 38.059 38.460 -0.305 0.000 0.978 242 Y HN -0.022 nan 8.280 nan 0.000 0.513 243 F N 0.109 120.162 119.950 0.173 0.000 2.171 243 F HA -0.163 4.364 4.527 0.000 0.000 0.300 243 F C 2.699 178.500 175.800 0.002 0.000 1.090 243 F CA 1.843 59.917 58.000 0.122 0.000 1.293 243 F CB -0.785 38.342 39.000 0.212 0.000 1.013 243 F HN -0.002 nan 8.300 nan 0.000 0.486 244 R N 0.561 121.154 120.500 0.156 0.000 2.061 244 R HA -0.140 4.200 4.340 0.000 0.000 0.230 244 R C 1.849 178.130 176.300 -0.032 0.000 1.140 244 R CA 2.093 58.221 56.100 0.046 0.000 0.940 244 R CB -0.409 29.907 30.300 0.027 0.000 0.839 244 R HN 0.134 nan 8.270 nan 0.000 0.429 245 D N 0.263 120.612 120.400 -0.085 0.000 2.084 245 D HA -0.130 4.510 4.640 0.000 0.000 0.196 245 D C 1.963 178.146 176.300 -0.194 0.000 0.985 245 D CA 1.070 54.993 54.000 -0.128 0.000 0.826 245 D CB -0.192 40.533 40.800 -0.125 0.000 0.978 245 D HN 0.282 nan 8.370 nan 0.000 0.456 246 E N 0.691 120.668 120.200 -0.372 0.000 2.051 246 E HA -0.051 4.299 4.350 0.000 0.000 0.189 246 E C 1.639 178.118 176.600 -0.202 0.000 0.979 246 E CA 0.672 56.825 56.400 -0.412 0.000 0.803 246 E CB -0.003 29.143 29.700 -0.924 0.000 0.761 246 E HN 0.444 nan 8.360 nan 0.000 0.451 247 E N -0.573 119.556 120.200 -0.118 0.000 2.481 247 E HA 0.151 4.501 4.350 0.000 0.000 0.198 247 E C 0.414 177.022 176.600 0.013 0.000 1.027 247 E CA 0.237 56.645 56.400 0.014 0.000 0.900 247 E CB 0.699 30.501 29.700 0.169 0.000 0.993 247 E HN 0.263 nan 8.360 nan 0.000 0.482 248 G N 2.600 111.393 108.800 -0.012 0.000 2.295 248 G HA2 -0.322 3.638 3.960 0.000 0.000 0.287 248 G HA3 -0.322 3.638 3.960 0.000 0.000 0.287 248 G C -0.045 174.847 174.900 -0.014 0.000 1.055 248 G CA 0.461 45.550 45.100 -0.018 0.000 0.922 248 G HN 0.224 nan 8.290 nan 0.000 0.503 249 Q N -0.541 119.264 119.800 0.009 0.000 2.180 249 Q HA 0.426 4.766 4.340 0.000 0.000 0.241 249 Q C -0.566 175.415 176.000 -0.032 0.000 0.970 249 Q CA -0.799 54.992 55.803 -0.021 0.000 0.919 249 Q CB 1.015 29.738 28.738 -0.025 0.000 1.222 249 Q HN 0.273 nan 8.270 nan 0.000 0.482 250 D N 1.492 121.853 120.400 -0.064 0.000 2.428 250 D HA 0.223 4.863 4.640 0.000 0.000 0.221 250 D C -0.880 175.386 176.300 -0.056 0.000 1.123 250 D CA -0.012 53.941 54.000 -0.079 0.000 0.869 250 D CB 1.090 41.798 40.800 -0.153 0.000 1.032 250 D HN 0.105 nan 8.370 nan 0.000 0.506 251 V N 2.686 122.585 119.914 -0.025 0.000 2.617 251 V HA 0.384 4.504 4.120 0.000 0.000 0.298 251 V C 0.568 176.643 176.094 -0.031 0.000 1.048 251 V CA -0.858 61.445 62.300 0.004 0.000 0.964 251 V CB 1.934 33.811 31.823 0.091 0.000 1.004 251 V HN 0.327 nan 8.190 nan 0.000 0.466 252 L N 4.128 125.335 121.223 -0.026 0.000 2.295 252 L HA 0.554 4.894 4.340 0.000 0.000 0.285 252 L C -0.767 176.026 176.870 -0.128 0.000 1.035 252 L CA -0.528 54.229 54.840 -0.139 0.000 0.806 252 L CB 1.597 43.569 42.059 -0.144 0.000 1.214 252 L HN 0.471 nan 8.230 nan 0.000 0.426 253 L N 3.986 125.053 121.223 -0.259 0.000 2.342 253 L HA 0.525 4.865 4.340 0.000 0.000 0.276 253 L C -1.168 175.510 176.870 -0.322 0.000 0.997 253 L CA 0.113 54.847 54.840 -0.176 0.000 0.838 253 L CB 0.968 42.951 42.059 -0.125 0.000 1.224 253 L HN 0.186 nan 8.230 nan 0.000 0.416 254 F N 5.891 125.778 119.950 -0.104 0.000 2.410 254 F HA 0.537 5.064 4.527 0.000 0.000 0.349 254 F C 0.206 175.765 175.800 -0.402 0.000 1.117 254 F CA -0.276 57.599 58.000 -0.208 0.000 1.104 254 F CB 1.084 39.998 39.000 -0.143 0.000 1.122 254 F HN 0.252 nan 8.300 nan 0.000 0.483 255 I N 3.211 123.669 120.570 -0.186 0.000 2.410 255 I HA 0.254 4.424 4.170 0.000 0.000 0.286 255 I C -1.138 174.866 176.117 -0.187 0.000 1.009 255 I CA -0.466 60.692 61.300 -0.237 0.000 1.111 255 I CB 1.614 39.493 38.000 -0.201 0.000 1.262 255 I HN 0.435 nan 8.210 nan 0.000 0.443 256 D N 6.547 126.810 120.400 -0.229 0.000 2.473 256 D HA 0.251 4.891 4.640 0.000 0.000 0.253 256 D C -1.305 175.007 176.300 0.020 0.000 1.233 256 D CA -0.272 53.692 54.000 -0.060 0.000 0.908 256 D CB 1.160 41.962 40.800 0.005 0.000 1.170 256 D HN 0.371 nan 8.370 nan 0.000 0.558 257 N N 4.118 122.858 118.700 0.068 0.000 2.296 257 N HA 0.187 4.927 4.740 0.000 0.000 0.294 257 N C 0.796 176.380 175.510 0.122 0.000 1.033 257 N CA -0.508 52.598 53.050 0.094 0.000 0.839 257 N CB 1.793 40.372 38.487 0.152 0.000 1.395 257 N HN 0.398 nan 8.380 nan 0.000 0.479 258 I N 3.595 124.221 120.570 0.095 0.000 2.361 258 I HA -0.160 4.010 4.170 0.000 0.000 0.251 258 I C 1.696 177.967 176.117 0.257 0.000 1.133 258 I CA 1.152 62.523 61.300 0.119 0.000 1.413 258 I CB -0.207 37.802 38.000 0.015 0.000 1.073 258 I HN 0.608 nan 8.210 nan 0.000 0.424 259 F N 1.394 121.436 119.950 0.153 0.000 2.216 259 F HA -0.176 4.351 4.527 0.000 0.000 0.300 259 F C 2.418 178.326 175.800 0.181 0.000 1.085 259 F CA 1.579 59.698 58.000 0.198 0.000 1.326 259 F CB -0.334 38.831 39.000 0.275 0.000 1.027 259 F HN -0.062 nan 8.300 nan 0.000 0.497 260 R N -0.962 119.573 120.500 0.058 0.000 2.189 260 R HA -0.119 4.221 4.340 0.000 0.000 0.218 260 R C 2.196 178.475 176.300 -0.035 0.000 1.074 260 R CA 1.249 57.318 56.100 -0.052 0.000 0.991 260 R CB -0.704 29.634 30.300 0.063 0.000 0.883 260 R HN 0.451 nan 8.270 nan 0.000 0.457 261 F N 1.450 121.350 119.950 -0.082 0.000 2.113 261 F HA -0.166 4.361 4.527 0.000 0.000 0.297 261 F C 2.019 177.767 175.800 -0.087 0.000 1.103 261 F CA 1.571 59.530 58.000 -0.069 0.000 1.248 261 F CB -0.486 38.483 39.000 -0.053 0.000 0.999 261 F HN -0.196 nan 8.300 nan 0.000 0.475 262 T N 0.672 115.073 114.554 -0.255 0.000 2.652 262 T HA -0.214 4.136 4.350 0.000 0.000 0.267 262 T C 1.876 176.393 174.700 -0.304 0.000 1.039 262 T CA 1.750 63.655 62.100 -0.325 0.000 1.153 262 T CB -0.324 68.473 68.868 -0.120 0.000 0.863 262 T HN 0.319 nan 8.240 nan 0.000 0.428 263 Q N 0.327 119.905 119.800 -0.371 0.000 2.224 263 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 263 Q C 2.631 178.510 176.000 -0.203 0.000 0.970 263 Q CA 1.238 56.862 55.803 -0.297 0.000 0.865 263 Q CB -0.453 28.039 28.738 -0.411 0.000 0.922 263 Q HN 0.571 nan 8.270 nan 0.000 0.445 264 A N 0.645 123.339 122.820 -0.210 0.000 1.873 264 A HA -0.061 4.259 4.320 0.000 0.000 0.215 264 A C 2.349 179.825 177.584 -0.180 0.000 1.186 264 A CA 1.670 53.612 52.037 -0.158 0.000 0.616 264 A CB -1.073 17.854 19.000 -0.122 0.000 0.823 264 A HN 0.437 nan 8.150 nan 0.000 0.442 265 G N -0.915 107.707 108.800 -0.296 0.000 2.442 265 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 265 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 265 G C 1.905 176.718 174.900 -0.145 0.000 1.141 265 G CA 1.496 46.434 45.100 -0.269 0.000 0.763 265 G HN 0.516 nan 8.290 nan 0.000 0.554 266 S N 0.120 115.749 115.700 -0.118 0.000 2.359 266 S HA -0.117 4.353 4.470 0.000 0.000 0.224 266 S C 2.287 176.848 174.600 -0.066 0.000 1.035 266 S CA 1.862 60.029 58.200 -0.056 0.000 1.018 266 S CB -0.252 62.920 63.200 -0.048 0.000 0.876 266 S HN 0.604 nan 8.310 nan 0.000 0.448 267 E N -0.085 120.067 120.200 -0.080 0.000 2.072 267 E HA -0.089 4.261 4.350 0.000 0.000 0.191 267 E C 2.149 178.721 176.600 -0.046 0.000 0.985 267 E CA 1.298 57.661 56.400 -0.061 0.000 0.801 267 E CB -0.175 29.489 29.700 -0.061 0.000 0.750 267 E HN 0.321 nan 8.360 nan 0.000 0.452 268 V N 0.927 120.811 119.914 -0.050 0.000 2.255 268 V HA -0.293 3.827 4.120 0.000 0.000 0.247 268 V C 2.461 178.539 176.094 -0.026 0.000 1.051 268 V CA 2.044 64.323 62.300 -0.034 0.000 1.018 268 V CB -0.588 31.214 31.823 -0.036 0.000 0.641 268 V HN 0.299 nan 8.190 nan 0.000 0.445 269 S N -0.145 115.536 115.700 -0.031 0.000 2.383 269 S HA -0.215 4.255 4.470 0.000 0.000 0.229 269 S C 2.080 176.671 174.600 -0.014 0.000 1.030 269 S CA 1.800 59.989 58.200 -0.019 0.000 1.002 269 S CB -0.347 62.842 63.200 -0.017 0.000 0.829 269 S HN 0.616 nan 8.310 nan 0.000 0.467 270 A N 1.383 124.190 122.820 -0.021 0.000 1.898 270 A HA 0.105 4.425 4.320 0.000 0.000 0.216 270 A C 2.239 179.815 177.584 -0.014 0.000 1.181 270 A CA 1.397 53.423 52.037 -0.019 0.000 0.620 270 A CB -0.824 18.159 19.000 -0.028 0.000 0.819 270 A HN 0.581 nan 8.150 nan 0.000 0.442 271 L N -0.620 120.594 121.223 -0.014 0.000 2.191 271 L HA -0.116 4.224 4.340 0.000 0.000 0.212 271 L C 2.173 179.041 176.870 -0.003 0.000 1.103 271 L CA 0.691 55.526 54.840 -0.009 0.000 0.769 271 L CB -0.368 41.686 42.059 -0.009 0.000 0.908 271 L HN 0.364 nan 8.230 nan 0.000 0.438 272 L N -0.665 120.557 121.223 -0.003 0.000 2.478 272 L HA 0.048 4.388 4.340 0.000 0.000 0.223 272 L C 1.526 178.398 176.870 0.004 0.000 1.140 272 L CA 0.716 55.558 54.840 0.003 0.000 0.842 272 L CB -0.352 41.708 42.059 0.003 0.000 0.953 272 L HN 0.510 nan 8.230 nan 0.000 0.452 273 G N 0.248 109.048 108.800 0.001 0.000 2.159 273 G HA2 -0.251 3.709 3.960 0.000 0.000 0.227 273 G HA3 -0.251 3.709 3.960 0.000 0.000 0.227 273 G C 0.262 175.163 174.900 0.002 0.000 0.986 273 G CA -0.425 44.676 45.100 0.002 0.000 0.651 273 G HN 0.306 nan 8.290 nan 0.000 0.523 274 R N 0.061 120.562 120.500 0.002 0.000 2.491 274 R HA 0.391 4.731 4.340 0.000 0.000 0.283 274 R C 0.707 177.010 176.300 0.004 0.000 1.072 274 R CA -0.614 55.488 56.100 0.004 0.000 1.048 274 R CB 0.566 30.868 30.300 0.004 0.000 0.983 274 R HN 0.145 nan 8.270 nan 0.000 0.450 275 I N 4.926 125.500 120.570 0.007 0.000 2.598 275 I HA 0.072 4.242 4.170 0.000 0.000 0.284 275 I C -1.792 174.333 176.117 0.013 0.000 1.140 275 I CA -2.928 58.377 61.300 0.009 0.000 1.420 275 I CB -0.132 37.874 38.000 0.010 0.000 1.387 275 I HN 0.369 nan 8.210 nan 0.000 0.553 276 P HA 0.187 nan 4.420 nan 0.000 0.275 276 P C 0.083 177.404 177.300 0.035 0.000 1.228 276 P CA -0.219 62.893 63.100 0.020 0.000 0.786 276 P CB 0.837 32.539 31.700 0.004 0.000 0.927 277 S N 1.261 116.997 115.700 0.060 0.000 2.552 277 S HA 0.602 5.072 4.470 0.000 0.000 0.271 277 S C -0.003 174.650 174.600 0.087 0.000 1.168 277 S CA -0.380 57.864 58.200 0.073 0.000 1.026 277 S CB -0.139 63.115 63.200 0.090 0.000 1.120 277 S HN 0.543 nan 8.310 nan 0.000 0.514 278 A N 0.256 123.135 122.820 0.099 0.000 2.565 278 A HA 0.368 4.688 4.320 0.000 0.000 0.237 278 A C 0.968 178.656 177.584 0.174 0.000 1.053 278 A CA 0.401 52.503 52.037 0.108 0.000 0.755 278 A CB -0.809 18.249 19.000 0.096 0.000 0.980 278 A HN 1.622 nan 8.150 nan 0.000 0.506 279 V N 1.252 121.237 119.914 0.119 0.000 3.774 279 V HA -0.301 3.819 4.120 0.000 0.000 0.216 279 V C 1.726 177.793 176.094 -0.044 0.000 0.441 279 V CA 1.606 63.963 62.300 0.096 0.000 0.985 279 V CB -2.499 29.459 31.823 0.226 0.000 1.085 279 V HN 2.928 nan 8.190 nan 0.000 1.240 280 G N -2.550 106.233 108.800 -0.029 0.000 2.155 280 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 280 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 280 G C -0.178 174.626 174.900 -0.159 0.000 0.983 280 G CA 0.512 45.550 45.100 -0.104 0.000 0.676 280 G HN 0.890 nan 8.290 nan 0.000 0.528 281 Y N 1.045 121.356 120.300 0.018 0.000 2.298 281 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 281 Y C 1.340 177.235 175.900 -0.007 0.000 1.293 281 Y CA -0.210 57.892 58.100 0.004 0.000 1.388 281 Y CB 0.492 38.964 38.460 0.020 0.000 1.309 281 Y HN 0.404 nan 8.280 nan 0.000 0.544 282 Q N 3.497 123.395 119.800 0.163 0.000 2.395 282 Q HA 0.036 4.376 4.340 0.000 0.000 0.271 282 Q C -2.226 173.819 176.000 0.075 0.000 1.026 282 Q CA -1.437 54.410 55.803 0.073 0.000 0.900 282 Q CB 0.845 29.600 28.738 0.029 0.000 1.266 282 Q HN 0.400 nan 8.270 nan 0.000 0.430 283 P HA -0.144 nan 4.420 nan 0.000 0.218 283 P C 0.968 178.288 177.300 0.033 0.000 1.148 283 P CA 1.738 64.863 63.100 0.041 0.000 0.822 283 P CB -0.205 31.512 31.700 0.028 0.000 0.784 284 T N -3.066 111.503 114.554 0.025 0.000 3.317 284 T HA 0.065 4.415 4.350 0.000 0.000 0.250 284 T C 1.525 176.240 174.700 0.025 0.000 1.106 284 T CA -0.221 61.892 62.100 0.022 0.000 0.986 284 T CB -1.016 67.860 68.868 0.013 0.000 1.010 284 T HN -0.139 nan 8.240 nan 0.000 0.560 285 L N 1.756 122.995 121.223 0.026 0.000 1.997 285 L HA -0.091 4.249 4.340 0.000 0.000 0.216 285 L C 2.718 179.610 176.870 0.036 0.000 1.074 285 L CA 2.333 57.181 54.840 0.013 0.000 0.763 285 L CB -1.152 40.901 42.059 -0.009 0.000 0.890 285 L HN 0.377 nan 8.230 nan 0.000 0.434 286 A N -1.547 121.301 122.820 0.048 0.000 1.873 286 A HA -0.187 4.133 4.320 0.000 0.000 0.215 286 A C 2.319 179.962 177.584 0.098 0.000 1.186 286 A CA 2.350 54.435 52.037 0.081 0.000 0.616 286 A CB -1.332 17.709 19.000 0.068 0.000 0.823 286 A HN 0.643 nan 8.150 nan 0.000 0.442 287 T N -1.909 112.688 114.554 0.072 0.000 2.821 287 T HA -0.135 4.215 4.350 0.000 0.000 0.267 287 T C 1.375 176.125 174.700 0.083 0.000 1.046 287 T CA 1.397 63.539 62.100 0.071 0.000 1.139 287 T CB -0.516 68.382 68.868 0.050 0.000 0.871 287 T HN 0.339 nan 8.240 nan 0.000 0.454 288 D N 1.110 121.559 120.400 0.083 0.000 2.116 288 D HA -0.088 4.552 4.640 0.000 0.000 0.193 288 D C 1.952 178.387 176.300 0.226 0.000 0.998 288 D CA 1.279 55.353 54.000 0.123 0.000 0.836 288 D CB -0.451 40.369 40.800 0.034 0.000 0.951 288 D HN 0.321 nan 8.370 nan 0.000 0.449 289 M N 0.615 120.329 119.600 0.190 0.000 2.117 289 M HA 0.001 4.481 4.480 0.000 0.000 0.262 289 M C 1.987 178.247 176.300 -0.065 0.000 1.065 289 M CA 1.888 57.275 55.300 0.144 0.000 1.114 289 M CB -0.711 31.961 32.600 0.120 0.000 1.361 289 M HN 0.009 nan 8.290 nan 0.000 0.408 290 G N -0.153 108.657 108.800 0.017 0.000 2.422 290 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 290 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 290 G C 1.489 176.386 174.900 -0.005 0.000 1.146 290 G CA 0.961 46.071 45.100 0.017 0.000 0.769 290 G HN 0.502 nan 8.290 nan 0.000 0.547 291 L N -0.390 120.853 121.223 0.033 0.000 2.275 291 L HA 0.043 4.383 4.340 0.000 0.000 0.215 291 L C 2.531 179.398 176.870 -0.006 0.000 1.119 291 L CA 0.304 55.168 54.840 0.039 0.000 0.790 291 L CB -0.140 41.970 42.059 0.086 0.000 0.919 291 L HN 0.278 nan 8.230 nan 0.000 0.443 292 L N -1.451 119.733 121.223 -0.066 0.000 2.200 292 L HA -0.027 4.313 4.340 0.000 0.000 0.200 292 L C 2.465 179.200 176.870 -0.226 0.000 1.072 292 L CA 1.364 56.089 54.840 -0.191 0.000 0.787 292 L CB -0.410 41.398 42.059 -0.419 0.000 0.957 292 L HN 0.076 nan 8.230 nan 0.000 0.459 293 Q N 0.073 119.704 119.800 -0.282 0.000 2.123 293 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 293 Q C 1.967 177.880 176.000 -0.145 0.000 0.966 293 Q CA 1.131 56.753 55.803 -0.301 0.000 0.845 293 Q CB -0.227 28.126 28.738 -0.640 0.000 0.907 293 Q HN 0.588 nan 8.270 nan 0.000 0.439 294 E N 0.644 120.795 120.200 -0.082 0.000 2.409 294 E HA -0.106 4.244 4.350 0.000 0.000 0.198 294 E C 1.736 178.322 176.600 -0.023 0.000 1.024 294 E CA 0.382 56.778 56.400 -0.007 0.000 0.861 294 E CB 0.050 29.770 29.700 0.033 0.000 0.788 294 E HN 0.294 nan 8.360 nan 0.000 0.521 295 R N 0.026 120.495 120.500 -0.050 0.000 2.200 295 R HA 0.134 4.474 4.340 0.000 0.000 0.208 295 R C 0.847 177.113 176.300 -0.056 0.000 1.033 295 R CA 0.206 56.278 56.100 -0.047 0.000 1.000 295 R CB 0.203 30.471 30.300 -0.054 0.000 0.906 295 R HN 0.049 nan 8.270 nan 0.000 0.462 296 I N 1.409 121.933 120.570 -0.076 0.000 2.294 296 I HA 0.084 4.254 4.170 0.000 0.000 0.295 296 I C 0.175 176.254 176.117 -0.062 0.000 1.098 296 I CA 0.267 61.518 61.300 -0.081 0.000 1.277 296 I CB 1.039 38.970 38.000 -0.115 0.000 1.434 296 I HN -0.040 nan 8.210 nan 0.000 0.498 297 T N 3.079 117.600 114.554 -0.056 0.000 2.686 297 T HA 0.271 4.621 4.350 0.000 0.000 0.308 297 T C -0.867 173.801 174.700 -0.054 0.000 1.667 297 T CA -0.453 61.617 62.100 -0.051 0.000 0.987 297 T CB 1.652 70.496 68.868 -0.040 0.000 1.652 297 T HN 0.369 nan 8.240 nan 0.000 0.496 298 T N 2.617 117.136 114.554 -0.058 0.000 2.767 298 T HA 0.621 4.971 4.350 0.000 0.000 0.288 298 T C 0.433 175.096 174.700 -0.062 0.000 0.963 298 T CA -0.373 61.691 62.100 -0.061 0.000 1.019 298 T CB 0.958 69.786 68.868 -0.066 0.000 0.923 298 T HN 0.850 nan 8.240 nan 0.000 0.468 299 T N 0.320 114.840 114.554 -0.056 0.000 2.876 299 T HA 0.452 4.802 4.350 0.000 0.000 0.277 299 T C 1.168 175.835 174.700 -0.055 0.000 0.997 299 T CA -0.976 61.090 62.100 -0.056 0.000 0.966 299 T CB 1.142 69.982 68.868 -0.047 0.000 1.312 299 T HN 0.396 nan 8.240 nan 0.000 0.598 300 K N -0.000 120.369 120.400 -0.052 0.000 2.288 300 K HA 0.049 4.369 4.320 0.000 0.000 0.201 300 K C 2.097 178.671 176.600 -0.043 0.000 1.048 300 K CA 0.541 56.800 56.287 -0.047 0.000 0.956 300 K CB 0.030 32.504 32.500 -0.043 0.000 0.746 300 K HN 0.345 nan 8.250 nan 0.000 0.461 301 K N 0.110 120.484 120.400 -0.044 0.000 2.137 301 K HA 0.045 4.365 4.320 0.000 0.000 0.202 301 K C 1.318 177.893 176.600 -0.041 0.000 1.052 301 K CA 0.986 57.248 56.287 -0.042 0.000 0.961 301 K CB 0.609 33.081 32.500 -0.048 0.000 0.741 301 K HN 0.292 nan 8.250 nan 0.000 0.452 302 G N -0.175 108.599 108.800 -0.043 0.000 2.485 302 G HA2 0.204 4.164 3.960 0.000 0.000 0.182 302 G HA3 0.204 4.164 3.960 0.000 0.000 0.182 302 G C -1.448 173.422 174.900 -0.050 0.000 1.172 302 G CA 0.085 45.158 45.100 -0.045 0.000 0.996 302 G HN 0.173 nan 8.290 nan 0.000 0.496 303 S N -1.580 114.092 115.700 -0.047 0.000 2.547 303 S HA 0.672 5.142 4.470 0.000 0.000 0.270 303 S C -1.593 172.983 174.600 -0.040 0.000 1.150 303 S CA -0.533 57.636 58.200 -0.052 0.000 0.850 303 S CB 1.731 64.887 63.200 -0.073 0.000 1.118 303 S HN 1.294 nan 8.310 nan 0.000 0.461 304 V N 2.300 122.187 119.914 -0.044 0.000 2.417 304 V HA 0.654 4.774 4.120 0.000 0.000 0.291 304 V C -0.280 175.765 176.094 -0.081 0.000 1.024 304 V CA -0.310 61.962 62.300 -0.047 0.000 0.861 304 V CB 1.617 33.419 31.823 -0.035 0.000 0.985 304 V HN 1.041 nan 8.190 nan 0.000 0.436 305 T N 3.233 117.726 114.554 -0.102 0.000 2.792 305 T HA 0.427 4.777 4.350 0.000 0.000 0.280 305 T C -0.230 174.348 174.700 -0.203 0.000 0.990 305 T CA -0.374 61.646 62.100 -0.134 0.000 0.960 305 T CB 1.557 70.362 68.868 -0.105 0.000 0.939 305 T HN 0.591 nan 8.240 nan 0.000 0.439 306 S N 2.267 117.832 115.700 -0.226 0.000 2.454 306 S HA 0.609 5.079 4.470 0.000 0.000 0.306 306 S C -0.428 173.978 174.600 -0.324 0.000 1.100 306 S CA -0.621 57.408 58.200 -0.284 0.000 1.087 306 S CB 0.546 63.608 63.200 -0.231 0.000 1.019 306 S HN 0.484 nan 8.310 nan 0.000 0.480 307 V N 5.908 125.578 119.914 -0.406 0.000 2.370 307 V HA 0.461 4.582 4.120 0.000 0.000 0.279 307 V C -0.333 175.671 176.094 -0.149 0.000 1.029 307 V CA -0.474 61.661 62.300 -0.274 0.000 0.870 307 V CB 1.200 32.901 31.823 -0.204 0.000 0.984 307 V HN 0.862 nan 8.190 nan 0.000 0.451 308 Q N 3.068 122.784 119.800 -0.139 0.000 2.310 308 Q HA 0.699 5.039 4.340 0.000 0.000 0.270 308 Q C -0.344 175.575 176.000 -0.135 0.000 1.025 308 Q CA -0.537 55.187 55.803 -0.131 0.000 0.772 308 Q CB 2.372 31.006 28.738 -0.173 0.000 1.253 308 Q HN 0.890 nan 8.270 nan 0.000 0.450 309 A N 2.479 125.255 122.820 -0.073 0.000 2.409 309 A HA 0.466 4.786 4.320 0.000 0.000 0.267 309 A C -0.339 177.173 177.584 -0.119 0.000 1.127 309 A CA -0.230 51.757 52.037 -0.082 0.000 0.795 309 A CB 0.399 19.414 19.000 0.026 0.000 1.061 309 A HN 0.502 nan 8.150 nan 0.000 0.502 310 V N 3.613 123.354 119.914 -0.288 0.000 2.448 310 V HA 0.291 4.411 4.120 0.000 0.000 0.295 310 V C -0.774 175.280 176.094 -0.068 0.000 1.025 310 V CA -0.445 61.715 62.300 -0.233 0.000 0.859 310 V CB 1.293 32.800 31.823 -0.526 0.000 0.988 310 V HN 0.807 nan 8.190 nan 0.000 0.431 311 Y N 4.652 124.930 120.300 -0.036 0.000 2.342 311 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 311 Y C -0.312 175.470 175.900 -0.197 0.000 1.067 311 Y CA -0.698 57.335 58.100 -0.112 0.000 1.128 311 Y CB 1.817 40.179 38.460 -0.162 0.000 1.200 311 Y HN 0.365 nan 8.280 nan 0.000 0.464 312 V N 9.086 128.506 119.914 -0.822 0.000 2.293 312 V HA 0.315 4.435 4.120 0.000 0.000 0.275 312 V C -2.270 173.305 176.094 -0.865 0.000 1.021 312 V CA -2.125 59.834 62.300 -0.570 0.000 0.815 312 V CB 0.864 32.582 31.823 -0.176 0.000 1.025 312 V HN 0.725 nan 8.190 nan 0.000 0.448 313 P HA 0.150 nan 4.420 nan 0.000 0.263 313 P C 0.647 177.838 177.300 -0.181 0.000 1.195 313 P CA 0.717 63.595 63.100 -0.369 0.000 0.762 313 P CB 0.680 32.340 31.700 -0.066 0.000 0.799 314 A N 4.223 126.971 122.820 -0.120 0.000 2.816 314 A HA -0.258 4.062 4.320 0.000 0.000 0.270 314 A C 0.858 178.397 177.584 -0.075 0.000 1.413 314 A CA 1.105 53.112 52.037 -0.050 0.000 0.866 314 A CB -2.519 16.479 19.000 -0.004 0.000 1.032 314 A HN 0.629 nan 8.150 nan 0.000 0.642 315 D N -1.364 118.953 120.400 -0.137 0.000 2.811 315 D HA -0.184 4.456 4.640 0.000 0.000 0.231 315 D C -0.275 175.975 176.300 -0.085 0.000 1.157 315 D CA 1.968 55.901 54.000 -0.112 0.000 0.716 315 D CB -1.028 39.730 40.800 -0.071 0.000 1.077 315 D HN 0.920 nan 8.370 nan 0.000 0.428 316 D N 0.173 120.523 120.400 -0.083 0.000 2.427 316 D HA 0.285 4.925 4.640 0.000 0.000 0.226 316 D C 1.389 177.648 176.300 -0.068 0.000 1.076 316 D CA -0.543 53.422 54.000 -0.058 0.000 0.849 316 D CB 0.571 41.356 40.800 -0.025 0.000 1.052 316 D HN 0.041 nan 8.370 nan 0.000 0.515 317 L N 2.425 123.591 121.223 -0.096 0.000 2.275 317 L HA -0.060 4.280 4.340 0.000 0.000 0.215 317 L C 2.229 179.025 176.870 -0.124 0.000 1.119 317 L CA 1.291 56.042 54.840 -0.148 0.000 0.790 317 L CB -0.288 41.627 42.059 -0.241 0.000 0.919 317 L HN 0.501 nan 8.230 nan 0.000 0.443 318 T N -4.546 109.962 114.554 -0.076 0.000 3.100 318 T HA -0.064 4.286 4.350 0.000 0.000 0.253 318 T C 0.792 175.488 174.700 -0.007 0.000 1.118 318 T CA -0.369 61.703 62.100 -0.048 0.000 1.058 318 T CB -0.319 68.528 68.868 -0.036 0.000 0.953 318 T HN 0.194 nan 8.240 nan 0.000 0.515 319 D N 2.653 123.060 120.400 0.013 0.000 2.488 319 D HA 0.024 4.664 4.640 0.000 0.000 0.238 319 D C -1.484 174.836 176.300 0.034 0.000 1.138 319 D CA -1.393 52.649 54.000 0.071 0.000 0.873 319 D CB 1.513 42.377 40.800 0.108 0.000 1.183 319 D HN 0.023 nan 8.370 nan 0.000 0.458 320 P HA -0.181 nan 4.420 nan 0.000 0.217 320 P C 0.879 178.030 177.300 -0.248 0.000 1.151 320 P CA 1.940 64.955 63.100 -0.141 0.000 0.849 320 P CB 0.108 31.685 31.700 -0.205 0.000 0.787 321 A N 0.361 122.975 122.820 -0.344 0.000 1.835 321 A HA -0.132 4.188 4.320 0.000 0.000 0.215 321 A C -0.006 177.645 177.584 0.110 0.000 1.199 321 A CA 2.366 54.321 52.037 -0.136 0.000 0.615 321 A CB -2.293 16.845 19.000 0.229 0.000 0.838 321 A HN 0.216 nan 8.150 nan 0.000 0.444 322 P HA -0.097 nan 4.420 nan 0.000 0.218 322 P C 1.542 179.020 177.300 0.296 0.000 1.149 322 P CA 1.903 65.171 63.100 0.279 0.000 0.817 322 P CB -0.179 31.655 31.700 0.224 0.000 0.785 323 A N 0.019 122.912 122.820 0.121 0.000 1.902 323 A HA -0.136 4.184 4.320 0.000 0.000 0.217 323 A C 2.342 180.008 177.584 0.136 0.000 1.181 323 A CA 2.401 54.488 52.037 0.082 0.000 0.623 323 A CB -1.874 17.131 19.000 0.008 0.000 0.818 323 A HN 0.183 nan 8.150 nan 0.000 0.443 324 T N 0.010 114.628 114.554 0.107 0.000 2.737 324 T HA -0.120 4.230 4.350 0.000 0.000 0.265 324 T C 2.048 176.883 174.700 0.226 0.000 1.038 324 T CA 1.955 64.131 62.100 0.127 0.000 1.144 324 T CB -0.691 68.221 68.868 0.075 0.000 0.866 324 T HN 0.583 nan 8.240 nan 0.000 0.434 325 T N 1.783 116.473 114.554 0.226 0.000 2.665 325 T HA -0.094 4.256 4.350 0.000 0.000 0.268 325 T C 1.604 176.432 174.700 0.213 0.000 1.035 325 T CA 1.183 63.412 62.100 0.215 0.000 1.151 325 T CB -0.682 68.288 68.868 0.170 0.000 0.862 325 T HN 0.264 nan 8.240 nan 0.000 0.438 326 F N 1.573 121.587 119.950 0.107 0.000 2.333 326 F HA 0.046 4.573 4.527 0.000 0.000 0.300 326 F C 2.527 178.354 175.800 0.045 0.000 1.083 326 F CA 0.481 58.533 58.000 0.086 0.000 1.395 326 F CB -0.511 38.534 39.000 0.074 0.000 1.056 326 F HN 0.143 nan 8.300 nan 0.000 0.529 327 A N -0.977 121.951 122.820 0.181 0.000 1.978 327 A HA -0.206 4.114 4.320 0.000 0.000 0.220 327 A C 1.792 179.290 177.584 -0.143 0.000 1.170 327 A CA 1.705 53.732 52.037 -0.017 0.000 0.636 327 A CB -0.825 18.099 19.000 -0.126 0.000 0.810 327 A HN 0.491 nan 8.150 nan 0.000 0.448 328 H N -1.366 117.718 119.070 0.022 0.000 2.575 328 H HA 0.293 4.849 4.556 0.000 0.000 0.267 328 H C 0.011 175.305 175.328 -0.057 0.000 0.966 328 H CA -0.148 55.888 56.048 -0.020 0.000 1.165 328 H CB 0.083 29.824 29.762 -0.034 0.000 1.433 328 H HN 0.319 nan 8.280 nan 0.000 0.544 329 L N 1.519 122.753 121.223 0.019 0.000 2.397 329 L HA 0.031 4.371 4.340 0.000 0.000 0.271 329 L C 0.975 177.818 176.870 -0.044 0.000 1.148 329 L CA 0.090 54.885 54.840 -0.075 0.000 0.825 329 L CB 0.981 42.907 42.059 -0.220 0.000 1.117 329 L HN 0.103 nan 8.230 nan 0.000 0.456 330 D N 1.369 121.729 120.400 -0.066 0.000 2.422 330 D HA 0.243 4.883 4.640 0.000 0.000 0.218 330 D C 0.228 176.511 176.300 -0.028 0.000 1.047 330 D CA 0.480 54.456 54.000 -0.040 0.000 0.885 330 D CB 1.264 42.033 40.800 -0.052 0.000 1.035 330 D HN 0.577 nan 8.370 nan 0.000 0.502 331 A N 0.363 123.146 122.820 -0.062 0.000 2.594 331 A HA 0.596 4.916 4.320 0.000 0.000 0.291 331 A C -0.675 176.898 177.584 -0.019 0.000 1.105 331 A CA -0.557 51.470 52.037 -0.017 0.000 0.694 331 A CB 1.553 20.559 19.000 0.009 0.000 1.291 331 A HN -0.020 nan 8.150 nan 0.000 0.410 332 T N -1.219 113.373 114.554 0.063 0.000 2.885 332 T HA 0.750 5.100 4.350 0.000 0.000 0.285 332 T C -0.552 174.252 174.700 0.173 0.000 1.019 332 T CA -0.555 61.629 62.100 0.140 0.000 1.010 332 T CB 1.617 70.572 68.868 0.146 0.000 1.022 332 T HN 0.574 nan 8.240 nan 0.000 0.466 333 T N 2.258 116.948 114.554 0.228 0.000 2.833 333 T HA 0.509 4.859 4.350 0.000 0.000 0.297 333 T C -0.492 174.311 174.700 0.171 0.000 1.015 333 T CA -0.549 61.664 62.100 0.188 0.000 0.963 333 T CB 0.983 69.988 68.868 0.229 0.000 0.955 333 T HN 0.622 nan 8.240 nan 0.000 0.449 334 V N 5.675 125.641 119.914 0.087 0.000 2.347 334 V HA 0.415 4.535 4.120 0.000 0.000 0.280 334 V C -0.058 176.038 176.094 0.003 0.000 1.021 334 V CA -0.771 61.573 62.300 0.074 0.000 0.847 334 V CB 1.004 32.814 31.823 -0.022 0.000 0.990 334 V HN 0.742 nan 8.190 nan 0.000 0.444 335 L N 4.367 125.594 121.223 0.006 0.000 2.264 335 L HA 0.592 4.932 4.340 0.000 0.000 0.289 335 L C 0.301 177.170 176.870 -0.002 0.000 1.044 335 L CA 0.192 55.007 54.840 -0.042 0.000 0.807 335 L CB 1.624 43.640 42.059 -0.072 0.000 1.192 335 L HN 0.680 nan 8.230 nan 0.000 0.425 336 S N 2.597 118.283 115.700 -0.024 0.000 2.521 336 S HA 0.364 4.834 4.470 0.000 0.000 0.295 336 S C 0.731 175.314 174.600 -0.028 0.000 1.098 336 S CA -0.729 57.463 58.200 -0.014 0.000 0.999 336 S CB 1.868 65.058 63.200 -0.016 0.000 1.034 336 S HN 0.722 nan 8.310 nan 0.000 0.483 337 R N 2.867 123.361 120.500 -0.009 0.000 2.127 337 R HA -0.045 4.295 4.340 0.000 0.000 0.238 337 R C 2.086 178.373 176.300 -0.022 0.000 1.134 337 R CA 1.849 57.942 56.100 -0.011 0.000 0.975 337 R CB -0.722 29.584 30.300 0.010 0.000 0.865 337 R HN 0.827 nan 8.270 nan 0.000 0.447 338 G N 0.477 109.267 108.800 -0.017 0.000 2.443 338 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 338 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 338 G C 1.228 176.113 174.900 -0.025 0.000 1.131 338 G CA 0.358 45.450 45.100 -0.014 0.000 0.775 338 G HN 0.155 nan 8.290 nan 0.000 0.547 339 I N 1.954 122.495 120.570 -0.048 0.000 2.400 339 I HA -0.070 4.100 4.170 0.000 0.000 0.248 339 I C 3.020 179.051 176.117 -0.143 0.000 1.109 339 I CA 1.577 62.834 61.300 -0.072 0.000 1.425 339 I CB -1.152 36.803 38.000 -0.076 0.000 1.094 339 I HN 0.312 nan 8.210 nan 0.000 0.425 340 S N 0.543 116.123 115.700 -0.201 0.000 2.406 340 S HA -0.109 4.361 4.470 0.000 0.000 0.228 340 S C 1.714 176.221 174.600 -0.154 0.000 1.020 340 S CA 0.708 58.700 58.200 -0.346 0.000 0.965 340 S CB -0.514 62.487 63.200 -0.332 0.000 0.798 340 S HN 0.454 nan 8.310 nan 0.000 0.488 341 E N 1.055 121.217 120.200 -0.063 0.000 2.204 341 E HA 0.041 4.391 4.350 0.000 0.000 0.195 341 E C 1.530 178.131 176.600 0.001 0.000 0.990 341 E CA 0.865 57.259 56.400 -0.010 0.000 0.821 341 E CB -0.314 29.386 29.700 0.000 0.000 0.750 341 E HN 0.538 nan 8.360 nan 0.000 0.477 342 L N -0.515 120.701 121.223 -0.011 0.000 2.599 342 L HA 0.102 4.442 4.340 0.000 0.000 0.230 342 L C 1.212 178.104 176.870 0.037 0.000 1.141 342 L CA 0.322 55.170 54.840 0.014 0.000 0.877 342 L CB 0.101 42.173 42.059 0.022 0.000 1.009 342 L HN 0.250 nan 8.230 nan 0.000 0.447 343 G N 0.626 109.442 108.800 0.028 0.000 2.149 343 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 343 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 343 G C 0.059 175.082 174.900 0.205 0.000 1.018 343 G CA -0.382 44.806 45.100 0.147 0.000 0.728 343 G HN 0.142 nan 8.290 nan 0.000 0.508 344 I N 0.551 121.094 120.570 -0.044 0.000 2.321 344 I HA 0.509 4.679 4.170 0.000 0.000 0.291 344 I C -0.247 175.687 176.117 -0.304 0.000 0.998 344 I CA -1.265 60.017 61.300 -0.029 0.000 1.227 344 I CB 0.616 38.620 38.000 0.006 0.000 1.368 344 I HN 0.074 nan 8.210 nan 0.000 0.466 345 Y N 7.018 127.290 120.300 -0.047 0.000 2.391 345 Y HA 0.426 4.976 4.550 0.000 0.000 0.341 345 Y C -2.099 173.647 175.900 -0.255 0.000 0.965 345 Y CA -2.285 55.735 58.100 -0.133 0.000 1.067 345 Y CB 2.062 40.419 38.460 -0.173 0.000 1.199 345 Y HN 0.408 nan 8.280 nan 0.000 0.450 346 P HA 0.098 nan 4.420 nan 0.000 0.272 346 P C -0.305 177.003 177.300 0.014 0.000 1.230 346 P CA -0.250 62.921 63.100 0.119 0.000 0.788 346 P CB 1.116 33.081 31.700 0.442 0.000 0.949 347 A N 2.434 125.228 122.820 -0.044 0.000 2.543 347 A HA 0.196 4.516 4.320 0.000 0.000 0.258 347 A C 0.528 178.061 177.584 -0.084 0.000 1.391 347 A CA -0.232 51.719 52.037 -0.144 0.000 1.066 347 A CB -1.243 17.643 19.000 -0.190 0.000 0.972 347 A HN 0.353 nan 8.150 nan 0.000 0.560 348 V N 1.324 121.209 119.914 -0.049 0.000 2.521 348 V HA 0.024 4.144 4.120 0.000 0.000 0.286 348 V C 0.465 176.546 176.094 -0.022 0.000 1.034 348 V CA -0.463 61.811 62.300 -0.043 0.000 1.045 348 V CB 0.981 32.808 31.823 0.006 0.000 0.974 348 V HN 0.548 nan 8.190 nan 0.000 0.480 349 D N 7.971 128.358 120.400 -0.022 0.000 2.339 349 D HA 0.137 4.777 4.640 0.000 0.000 0.256 349 D C -1.383 174.915 176.300 -0.004 0.000 1.214 349 D CA -1.600 52.393 54.000 -0.012 0.000 0.877 349 D CB 2.001 42.790 40.800 -0.018 0.000 1.111 349 D HN 0.301 nan 8.370 nan 0.000 0.478 350 P HA -0.008 nan 4.420 nan 0.000 0.236 350 P C 1.359 178.655 177.300 -0.006 0.000 1.177 350 P CA 0.445 63.542 63.100 -0.005 0.000 0.773 350 P CB 0.613 32.310 31.700 -0.004 0.000 0.878 351 L N -1.025 120.197 121.223 -0.002 0.000 2.362 351 L HA 0.120 4.460 4.340 0.000 0.000 0.204 351 L C 1.964 178.827 176.870 -0.011 0.000 1.060 351 L CA 0.761 55.599 54.840 -0.004 0.000 0.827 351 L CB -0.702 41.358 42.059 0.002 0.000 1.027 351 L HN -0.188 nan 8.230 nan 0.000 0.474 352 D N 0.144 120.532 120.400 -0.020 0.000 2.149 352 D HA -0.061 4.579 4.640 0.000 0.000 0.201 352 D C 0.788 177.069 176.300 -0.033 0.000 0.972 352 D CA 0.657 54.633 54.000 -0.041 0.000 0.835 352 D CB 0.094 40.856 40.800 -0.064 0.000 0.966 352 D HN 0.022 nan 8.370 nan 0.000 0.476 353 S N 0.860 116.556 115.700 -0.006 0.000 2.498 353 S HA 0.203 4.673 4.470 0.000 0.000 0.281 353 S C 0.169 174.791 174.600 0.037 0.000 1.265 353 S CA 0.078 58.295 58.200 0.028 0.000 1.071 353 S CB 0.694 63.926 63.200 0.054 0.000 0.894 353 S HN 0.056 nan 8.310 nan 0.000 0.491 354 K N 1.506 121.936 120.400 0.051 0.000 2.426 354 K HA 0.572 4.892 4.320 0.000 0.000 0.251 354 K C -0.839 175.804 176.600 0.071 0.000 0.941 354 K CA -0.558 55.762 56.287 0.054 0.000 0.808 354 K CB 2.102 34.628 32.500 0.044 0.000 1.265 354 K HN 0.475 nan 8.250 nan 0.000 0.432 355 S N 1.097 116.839 115.700 0.070 0.000 2.557 355 S HA 0.282 4.752 4.470 0.000 0.000 0.291 355 S C 0.527 175.161 174.600 0.057 0.000 1.116 355 S CA -0.704 57.537 58.200 0.069 0.000 0.992 355 S CB 1.208 64.461 63.200 0.089 0.000 1.028 355 S HN 0.662 nan 8.310 nan 0.000 0.484 356 R N 2.784 123.309 120.500 0.043 0.000 2.159 356 R HA 0.035 4.375 4.340 0.000 0.000 0.237 356 R C 1.125 177.442 176.300 0.027 0.000 1.131 356 R CA 1.137 57.258 56.100 0.034 0.000 0.982 356 R CB -0.257 30.055 30.300 0.020 0.000 0.868 356 R HN 0.644 nan 8.270 nan 0.000 0.453 357 L N 0.905 122.142 121.223 0.024 0.000 2.591 357 L HA 0.042 4.382 4.340 0.000 0.000 0.228 357 L C 0.497 177.370 176.870 0.004 0.000 1.133 357 L CA -0.247 54.596 54.840 0.005 0.000 0.880 357 L CB -0.013 42.043 42.059 -0.004 0.000 1.033 357 L HN 0.089 nan 8.230 nan 0.000 0.450 358 L N 1.418 122.670 121.223 0.049 0.000 2.415 358 L HA 0.185 4.525 4.340 0.000 0.000 0.269 358 L C -0.717 176.283 176.870 0.218 0.000 1.244 358 L CA 0.674 55.581 54.840 0.112 0.000 1.113 358 L CB -0.617 41.516 42.059 0.122 0.000 1.352 358 L HN 0.020 nan 8.230 nan 0.000 0.433 359 D N 1.542 122.008 120.400 0.111 0.000 2.927 359 D HA 0.466 5.106 4.640 0.000 0.000 0.219 359 D C 0.763 176.983 176.300 -0.133 0.000 1.248 359 D CA 0.159 54.116 54.000 -0.071 0.000 0.861 359 D CB 1.981 42.731 40.800 -0.083 0.000 1.677 359 D HN 0.262 nan 8.370 nan 0.000 0.511 360 A N 2.797 125.407 122.820 -0.351 0.000 1.986 360 A HA -0.064 4.256 4.320 0.000 0.000 0.220 360 A C 2.062 179.585 177.584 -0.101 0.000 1.171 360 A CA 2.369 54.291 52.037 -0.193 0.000 0.640 360 A CB -0.794 18.045 19.000 -0.269 0.000 0.811 360 A HN 0.651 nan 8.150 nan 0.000 0.451 361 A N -1.041 121.711 122.820 -0.113 0.000 1.930 361 A HA 0.088 4.408 4.320 0.000 0.000 0.217 361 A C 2.151 179.703 177.584 -0.053 0.000 1.175 361 A CA 1.886 53.880 52.037 -0.071 0.000 0.627 361 A CB -0.492 18.467 19.000 -0.069 0.000 0.815 361 A HN 0.429 nan 8.150 nan 0.000 0.443 362 V N -0.677 119.202 119.914 -0.059 0.000 2.581 362 V HA -0.067 4.053 4.120 0.000 0.000 0.240 362 V C 2.289 178.346 176.094 -0.062 0.000 1.054 362 V CA 1.487 63.754 62.300 -0.054 0.000 1.076 362 V CB 0.105 31.895 31.823 -0.055 0.000 0.748 362 V HN 0.520 nan 8.190 nan 0.000 0.474 363 V N -1.600 118.262 119.914 -0.088 0.000 3.650 363 V HA 0.720 4.840 4.120 0.000 0.000 0.271 363 V C 0.837 176.928 176.094 -0.003 0.000 1.281 363 V CA 0.274 62.493 62.300 -0.135 0.000 1.120 363 V CB -0.692 30.844 31.823 -0.478 0.000 0.856 363 V HN 0.833 nan 8.190 nan 0.000 0.443 364 G N 0.482 109.293 108.800 0.019 0.000 2.699 364 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 364 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 364 G C -0.144 174.819 174.900 0.104 0.000 1.301 364 G CA 0.273 45.409 45.100 0.060 0.000 0.816 364 G HN 0.466 nan 8.290 nan 0.000 0.595 365 Q N -0.108 119.746 119.800 0.090 0.000 2.046 365 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 365 Q C 2.478 178.584 176.000 0.175 0.000 0.975 365 Q CA 2.825 58.698 55.803 0.117 0.000 0.836 365 Q CB -0.256 28.527 28.738 0.075 0.000 0.896 365 Q HN 0.779 nan 8.270 nan 0.000 0.428 366 E N -0.620 119.664 120.200 0.141 0.000 2.033 366 E HA -0.272 4.078 4.350 0.000 0.000 0.199 366 E C 2.008 178.706 176.600 0.163 0.000 1.011 366 E CA 1.292 57.770 56.400 0.130 0.000 0.815 366 E CB -0.491 29.267 29.700 0.097 0.000 0.755 366 E HN 0.495 nan 8.360 nan 0.000 0.451 367 H N 0.251 119.370 119.070 0.082 0.000 2.321 367 H HA -0.229 4.327 4.556 0.000 0.000 0.295 367 H C 2.046 177.420 175.328 0.076 0.000 1.102 367 H CA 2.111 58.199 56.048 0.067 0.000 1.266 367 H CB -0.530 29.270 29.762 0.065 0.000 1.363 367 H HN 0.252 nan 8.280 nan 0.000 0.492 368 Y N 1.702 122.136 120.300 0.222 0.000 2.114 368 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 368 Y C 2.353 178.310 175.900 0.095 0.000 1.143 368 Y CA 2.146 60.326 58.100 0.134 0.000 1.135 368 Y CB -0.388 38.110 38.460 0.063 0.000 0.980 368 Y HN 0.193 nan 8.280 nan 0.000 0.499 369 D N -0.549 119.941 120.400 0.150 0.000 2.149 369 D HA -0.184 4.456 4.640 0.000 0.000 0.198 369 D C 2.408 178.696 176.300 -0.021 0.000 0.990 369 D CA 1.653 55.684 54.000 0.052 0.000 0.839 369 D CB -0.473 40.396 40.800 0.116 0.000 0.948 369 D HN 0.323 nan 8.370 nan 0.000 0.460 370 V N 1.478 121.394 119.914 0.003 0.000 2.261 370 V HA -0.238 3.882 4.120 0.000 0.000 0.246 370 V C 2.579 178.634 176.094 -0.066 0.000 1.047 370 V CA 1.897 64.191 62.300 -0.011 0.000 1.015 370 V CB -0.882 30.932 31.823 -0.015 0.000 0.642 370 V HN 0.190 nan 8.190 nan 0.000 0.446 371 A N -0.364 122.391 122.820 -0.107 0.000 1.908 371 A HA -0.215 4.105 4.320 0.000 0.000 0.218 371 A C 2.474 179.951 177.584 -0.177 0.000 1.181 371 A CA 2.361 54.313 52.037 -0.143 0.000 0.627 371 A CB -0.694 18.263 19.000 -0.072 0.000 0.818 371 A HN 0.522 nan 8.150 nan 0.000 0.445 372 S N -0.388 115.147 115.700 -0.276 0.000 2.355 372 S HA -0.123 4.347 4.470 0.000 0.000 0.222 372 S C 1.961 176.487 174.600 -0.123 0.000 1.031 372 S CA 1.449 59.486 58.200 -0.272 0.000 0.993 372 S CB -0.230 62.712 63.200 -0.429 0.000 0.859 372 S HN 0.602 nan 8.310 nan 0.000 0.453 373 K N 0.765 121.116 120.400 -0.081 0.000 2.063 373 K HA -0.071 4.249 4.320 0.000 0.000 0.208 373 K C 2.049 178.645 176.600 -0.007 0.000 1.048 373 K CA 1.200 57.473 56.287 -0.023 0.000 0.928 373 K CB -0.434 32.069 32.500 0.005 0.000 0.713 373 K HN 0.157 nan 8.250 nan 0.000 0.442 374 V N 1.683 121.590 119.914 -0.012 0.000 2.287 374 V HA -0.298 3.822 4.120 0.000 0.000 0.248 374 V C 2.249 178.338 176.094 -0.009 0.000 1.053 374 V CA 1.771 64.076 62.300 0.009 0.000 1.027 374 V CB -0.466 31.343 31.823 -0.023 0.000 0.646 374 V HN 0.385 nan 8.190 nan 0.000 0.447 375 Q N -0.571 119.207 119.800 -0.038 0.000 2.084 375 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 375 Q C 2.388 178.386 176.000 -0.005 0.000 0.978 375 Q CA 1.824 57.611 55.803 -0.027 0.000 0.844 375 Q CB -0.207 28.502 28.738 -0.048 0.000 0.898 375 Q HN 0.683 nan 8.270 nan 0.000 0.426 376 E N -0.072 120.124 120.200 -0.007 0.000 2.077 376 E HA -0.176 4.174 4.350 0.000 0.000 0.193 376 E C 1.782 178.399 176.600 0.028 0.000 0.989 376 E CA 1.550 57.956 56.400 0.009 0.000 0.800 376 E CB 0.172 29.875 29.700 0.005 0.000 0.746 376 E HN 0.331 nan 8.360 nan 0.000 0.452 377 T N 1.542 116.113 114.554 0.029 0.000 2.652 377 T HA -0.177 4.173 4.350 0.000 0.000 0.267 377 T C 1.915 176.657 174.700 0.070 0.000 1.039 377 T CA 1.291 63.416 62.100 0.042 0.000 1.153 377 T CB -0.268 68.617 68.868 0.027 0.000 0.863 377 T HN 0.164 nan 8.240 nan 0.000 0.428 378 L N 0.573 121.830 121.223 0.056 0.000 2.275 378 L HA -0.046 4.294 4.340 0.000 0.000 0.215 378 L C 2.785 179.731 176.870 0.126 0.000 1.119 378 L CA 0.811 55.705 54.840 0.090 0.000 0.790 378 L CB -0.395 41.693 42.059 0.048 0.000 0.919 378 L HN 0.192 nan 8.230 nan 0.000 0.443 379 Q N 0.052 119.898 119.800 0.077 0.000 2.096 379 Q HA -0.128 4.212 4.340 0.000 0.000 0.197 379 Q C 2.252 178.287 176.000 0.058 0.000 0.964 379 Q CA 2.144 57.980 55.803 0.056 0.000 0.838 379 Q CB -0.207 28.549 28.738 0.030 0.000 0.906 379 Q HN 0.528 nan 8.270 nan 0.000 0.444 380 T N -1.574 113.020 114.554 0.067 0.000 2.867 380 T HA -0.166 4.184 4.350 0.000 0.000 0.268 380 T C 1.652 176.400 174.700 0.079 0.000 1.057 380 T CA 1.219 63.353 62.100 0.058 0.000 1.136 380 T CB -0.732 68.168 68.868 0.054 0.000 0.874 380 T HN 0.360 nan 8.240 nan 0.000 0.466 381 Y N 2.364 122.663 120.300 -0.002 0.000 2.145 381 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 381 Y C 2.566 178.464 175.900 -0.004 0.000 1.145 381 Y CA 1.530 59.628 58.100 -0.003 0.000 1.148 381 Y CB -0.289 38.171 38.460 -0.001 0.000 0.981 381 Y HN 0.082 nan 8.280 nan 0.000 0.507 382 K N -0.096 120.319 120.400 0.026 0.000 2.063 382 K HA -0.198 4.122 4.320 0.000 0.000 0.208 382 K C 2.215 178.752 176.600 -0.106 0.000 1.048 382 K CA 1.977 58.231 56.287 -0.055 0.000 0.928 382 K CB -0.312 32.204 32.500 0.026 0.000 0.713 382 K HN 0.522 nan 8.250 nan 0.000 0.442 383 S N 0.636 116.297 115.700 -0.065 0.000 2.402 383 S HA -0.085 4.385 4.470 0.000 0.000 0.229 383 S C 1.863 176.411 174.600 -0.087 0.000 1.021 383 S CA 0.777 58.941 58.200 -0.060 0.000 0.974 383 S CB -0.340 62.842 63.200 -0.029 0.000 0.800 383 S HN 0.293 nan 8.310 nan 0.000 0.484 384 L N 1.049 122.201 121.223 -0.119 0.000 2.599 384 L HA 0.114 4.454 4.340 0.000 0.000 0.230 384 L C 2.681 179.442 176.870 -0.183 0.000 1.141 384 L CA 0.179 54.944 54.840 -0.125 0.000 0.877 384 L CB -0.435 41.566 42.059 -0.097 0.000 1.009 384 L HN 0.266 nan 8.230 nan 0.000 0.447 385 Q N 0.438 120.087 119.800 -0.251 0.000 2.135 385 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 385 Q C 1.442 177.356 176.000 -0.142 0.000 0.981 385 Q CA 1.585 57.233 55.803 -0.257 0.000 0.856 385 Q CB -0.133 28.457 28.738 -0.246 0.000 0.902 385 Q HN 0.601 nan 8.270 nan 0.000 0.425 386 D N 0.665 121.002 120.400 -0.105 0.000 2.097 386 D HA -0.137 4.503 4.640 0.000 0.000 0.197 386 D C 2.069 178.334 176.300 -0.058 0.000 0.984 386 D CA 1.265 55.223 54.000 -0.069 0.000 0.826 386 D CB -0.279 40.489 40.800 -0.054 0.000 0.973 386 D HN 0.452 nan 8.370 nan 0.000 0.460 387 I N -1.594 118.940 120.570 -0.059 0.000 2.830 387 I HA -0.098 4.072 4.170 0.000 0.000 0.263 387 I C 1.904 177.995 176.117 -0.044 0.000 1.230 387 I CA 0.500 61.773 61.300 -0.044 0.000 1.480 387 I CB -0.114 37.863 38.000 -0.037 0.000 1.095 387 I HN -0.186 nan 8.210 nan 0.000 0.455 388 I N 2.443 122.977 120.570 -0.061 0.000 2.286 388 I HA -0.132 4.038 4.170 0.000 0.000 0.245 388 I C 2.906 178.999 176.117 -0.040 0.000 1.104 388 I CA 1.488 62.757 61.300 -0.052 0.000 1.397 388 I CB -1.526 36.428 38.000 -0.078 0.000 1.072 388 I HN 0.351 nan 8.210 nan 0.000 0.417 389 A N 0.286 123.078 122.820 -0.045 0.000 2.067 389 A HA -0.075 4.245 4.320 0.000 0.000 0.219 389 A C 2.222 179.792 177.584 -0.024 0.000 1.158 389 A CA 1.413 53.430 52.037 -0.033 0.000 0.661 389 A CB -0.338 18.640 19.000 -0.037 0.000 0.801 389 A HN 0.470 nan 8.150 nan 0.000 0.452 390 I N -2.641 117.914 120.570 -0.024 0.000 4.033 390 I HA 0.123 4.293 4.170 0.000 0.000 0.296 390 I C 1.786 177.893 176.117 -0.015 0.000 1.210 390 I CA 0.210 61.499 61.300 -0.018 0.000 1.341 390 I CB 0.037 38.026 38.000 -0.018 0.000 1.369 390 I HN 0.087 nan 8.210 nan 0.000 0.453 391 L N 0.758 121.971 121.223 -0.017 0.000 2.416 391 L HA 0.384 4.724 4.340 0.000 0.000 0.216 391 L C 1.104 177.967 176.870 -0.011 0.000 1.098 391 L CA 0.535 55.367 54.840 -0.014 0.000 0.840 391 L CB -0.316 41.735 42.059 -0.014 0.000 0.981 391 L HN 0.451 nan 8.230 nan 0.000 0.462 392 G N -0.364 108.428 108.800 -0.013 0.000 2.685 392 G HA2 -0.254 3.706 3.960 0.000 0.000 0.387 392 G HA3 -0.254 3.706 3.960 0.000 0.000 0.387 392 G C 0.041 174.936 174.900 -0.008 0.000 1.324 392 G CA -0.204 44.891 45.100 -0.009 0.000 0.878 392 G HN -0.025 nan 8.290 nan 0.000 0.527 393 M N 0.106 119.705 119.600 -0.001 0.000 2.495 393 M HA 0.104 4.584 4.480 0.000 0.000 0.237 393 M C 1.476 177.779 176.300 0.004 0.000 1.131 393 M CA 0.799 56.101 55.300 0.004 0.000 1.032 393 M CB -0.143 32.465 32.600 0.013 0.000 1.513 393 M HN 0.531 nan 8.290 nan 0.000 0.488 394 D N 1.001 121.402 120.400 0.001 0.000 2.178 394 D HA -0.093 4.547 4.640 0.000 0.000 0.202 394 D C 0.722 177.022 176.300 0.000 0.000 0.974 394 D CA 1.006 55.006 54.000 0.001 0.000 0.841 394 D CB 0.054 40.854 40.800 -0.000 0.000 0.953 394 D HN 0.181 nan 8.370 nan 0.000 0.478 395 E N 0.687 120.885 120.200 -0.002 0.000 2.346 395 E HA 0.217 4.567 4.350 0.000 0.000 0.317 395 E C -0.273 176.325 176.600 -0.003 0.000 1.404 395 E CA 0.045 56.443 56.400 -0.003 0.000 1.534 395 E CB -0.109 29.587 29.700 -0.007 0.000 1.309 395 E HN 0.327 nan 8.360 nan 0.000 0.499 396 L N 0.606 121.830 121.223 0.001 0.000 2.482 396 L HA 0.217 4.557 4.340 0.000 0.000 0.263 396 L C 0.277 177.151 176.870 0.006 0.000 0.957 396 L CA -0.846 53.996 54.840 0.004 0.000 0.836 396 L CB 2.150 44.214 42.059 0.009 0.000 1.324 396 L HN 0.101 nan 8.230 nan 0.000 0.406 397 S N 0.457 116.162 115.700 0.007 0.000 2.593 397 S HA 0.186 4.656 4.470 0.000 0.000 0.269 397 S C 0.866 175.472 174.600 0.010 0.000 1.334 397 S CA -0.686 57.519 58.200 0.007 0.000 1.015 397 S CB 1.253 64.458 63.200 0.007 0.000 0.912 397 S HN 0.643 nan 8.310 nan 0.000 0.541 398 E N 0.923 121.128 120.200 0.009 0.000 2.086 398 E HA -0.267 4.083 4.350 0.000 0.000 0.200 398 E C 1.902 178.509 176.600 0.012 0.000 1.012 398 E CA 1.635 58.040 56.400 0.009 0.000 0.812 398 E CB -0.392 29.312 29.700 0.008 0.000 0.743 398 E HN 0.852 nan 8.360 nan 0.000 0.453 399 Q N 0.233 120.041 119.800 0.012 0.000 2.172 399 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 399 Q C 1.483 177.494 176.000 0.019 0.000 0.964 399 Q CA 1.011 56.823 55.803 0.015 0.000 0.855 399 Q CB 0.209 28.955 28.738 0.014 0.000 0.918 399 Q HN 0.237 nan 8.270 nan 0.000 0.444 400 D N 0.532 120.944 120.400 0.019 0.000 2.149 400 D HA -0.123 4.517 4.640 0.000 0.000 0.206 400 D C 1.794 178.114 176.300 0.033 0.000 0.967 400 D CA 1.212 55.227 54.000 0.026 0.000 0.848 400 D CB 0.052 40.864 40.800 0.020 0.000 0.998 400 D HN 0.403 nan 8.370 nan 0.000 0.474 401 K N 0.785 121.201 120.400 0.026 0.000 2.211 401 K HA -0.104 4.216 4.320 0.000 0.000 0.203 401 K C 2.136 178.753 176.600 0.028 0.000 1.050 401 K CA 0.688 56.992 56.287 0.030 0.000 0.945 401 K CB -0.198 32.315 32.500 0.021 0.000 0.732 401 K HN 0.034 nan 8.250 nan 0.000 0.451 402 L N 2.543 123.779 121.223 0.021 0.000 2.095 402 L HA -0.082 4.258 4.340 0.000 0.000 0.204 402 L C 2.223 179.099 176.870 0.011 0.000 1.080 402 L CA 2.184 57.032 54.840 0.013 0.000 0.759 402 L CB -0.690 41.376 42.059 0.011 0.000 0.914 402 L HN 0.441 nan 8.230 nan 0.000 0.439 403 T N -3.909 110.658 114.554 0.022 0.000 2.915 403 T HA -0.099 4.251 4.350 0.000 0.000 0.269 403 T C 1.871 176.592 174.700 0.034 0.000 1.071 403 T CA 1.242 63.356 62.100 0.023 0.000 1.132 403 T CB -0.905 67.983 68.868 0.033 0.000 0.878 403 T HN 0.148 nan 8.240 nan 0.000 0.479 404 V N 1.626 121.584 119.914 0.074 0.000 2.379 404 V HA -0.106 4.014 4.120 0.000 0.000 0.245 404 V C 2.762 178.888 176.094 0.054 0.000 1.044 404 V CA 1.877 64.270 62.300 0.155 0.000 1.036 404 V CB -0.600 31.341 31.823 0.196 0.000 0.664 404 V HN 0.569 nan 8.190 nan 0.000 0.453 405 E N 0.216 120.427 120.200 0.019 0.000 2.058 405 E HA -0.251 4.099 4.350 0.000 0.000 0.194 405 E C 2.489 179.030 176.600 -0.097 0.000 0.997 405 E CA 1.373 57.757 56.400 -0.025 0.000 0.801 405 E CB -0.073 29.620 29.700 -0.012 0.000 0.746 405 E HN 0.445 nan 8.360 nan 0.000 0.450 406 R N -0.232 120.213 120.500 -0.092 0.000 2.096 406 R HA -0.103 4.237 4.340 0.000 0.000 0.235 406 R C 2.359 178.546 176.300 -0.188 0.000 1.127 406 R CA 0.913 56.929 56.100 -0.141 0.000 0.968 406 R CB -0.236 30.017 30.300 -0.079 0.000 0.861 406 R HN 0.192 nan 8.270 nan 0.000 0.440 407 A N 1.162 123.873 122.820 -0.182 0.000 1.883 407 A HA -0.187 4.133 4.320 0.000 0.000 0.217 407 A C 2.074 179.392 177.584 -0.444 0.000 1.186 407 A CA 1.209 53.069 52.037 -0.295 0.000 0.624 407 A CB -0.419 18.372 19.000 -0.349 0.000 0.822 407 A HN 0.229 nan 8.150 nan 0.000 0.444 408 R N -0.304 119.916 120.500 -0.467 0.000 2.103 408 R HA -0.166 4.174 4.340 0.000 0.000 0.242 408 R C 2.217 178.366 176.300 -0.252 0.000 1.142 408 R CA 1.894 57.779 56.100 -0.358 0.000 0.960 408 R CB -0.275 29.907 30.300 -0.196 0.000 0.858 408 R HN 0.566 nan 8.270 nan 0.000 0.439 409 K N 0.206 120.412 120.400 -0.322 0.000 2.031 409 K HA -0.057 4.263 4.320 0.000 0.000 0.205 409 K C 2.135 178.487 176.600 -0.412 0.000 1.049 409 K CA 1.147 57.111 56.287 -0.538 0.000 0.939 409 K CB -0.155 31.785 32.500 -0.934 0.000 0.717 409 K HN 0.085 nan 8.250 nan 0.000 0.438 410 I N 1.638 122.054 120.570 -0.257 0.000 2.151 410 I HA -0.363 3.807 4.170 0.000 0.000 0.243 410 I C 2.873 179.074 176.117 0.140 0.000 1.080 410 I CA 1.435 62.745 61.300 0.017 0.000 1.339 410 I CB -0.286 37.766 38.000 0.087 0.000 1.039 410 I HN 0.290 nan 8.210 nan 0.000 0.409 411 Q N 0.934 120.738 119.800 0.007 0.000 2.077 411 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 411 Q C 2.358 178.425 176.000 0.110 0.000 0.989 411 Q CA 1.760 57.579 55.803 0.027 0.000 0.853 411 Q CB -0.008 28.681 28.738 -0.081 0.000 0.907 411 Q HN 0.439 nan 8.270 nan 0.000 0.418 412 R N -0.914 119.656 120.500 0.116 0.000 2.148 412 R HA -0.073 4.267 4.340 0.000 0.000 0.223 412 R C 1.951 178.456 176.300 0.342 0.000 1.088 412 R CA 0.633 56.881 56.100 0.248 0.000 0.985 412 R CB -0.094 30.354 30.300 0.247 0.000 0.880 412 R HN 0.258 nan 8.270 nan 0.000 0.451 413 F N 1.080 121.089 119.950 0.099 0.000 2.558 413 F HA 0.068 4.595 4.527 0.000 0.000 0.298 413 F C 1.507 177.460 175.800 0.256 0.000 1.119 413 F CA 0.580 58.648 58.000 0.115 0.000 1.451 413 F CB -0.029 38.892 39.000 -0.131 0.000 1.091 413 F HN -0.103 nan 8.300 nan 0.000 0.563 414 L N -0.314 121.110 121.223 0.334 0.000 2.478 414 L HA -0.022 4.318 4.340 0.000 0.000 0.223 414 L C 1.400 178.327 176.870 0.094 0.000 1.140 414 L CA 0.341 55.295 54.840 0.189 0.000 0.842 414 L CB -0.834 41.302 42.059 0.128 0.000 0.953 414 L HN 0.057 nan 8.230 nan 0.000 0.452 415 S N -0.242 115.517 115.700 0.098 0.000 2.603 415 S HA 0.363 4.833 4.470 0.000 0.000 0.268 415 S C -0.312 174.258 174.600 -0.050 0.000 1.317 415 S CA -0.503 57.695 58.200 -0.003 0.000 1.012 415 S CB 1.795 64.960 63.200 -0.058 0.000 0.926 415 S HN 0.280 nan 8.310 nan 0.000 0.539 416 Q N 0.671 120.380 119.800 -0.151 0.000 2.378 416 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 416 Q C -3.104 172.716 176.000 -0.299 0.000 0.978 416 Q CA -1.720 53.996 55.803 -0.145 0.000 0.918 416 Q CB 2.197 30.924 28.738 -0.019 0.000 1.415 416 Q HN 0.556 nan 8.270 nan 0.000 0.409 417 P HA 0.234 nan 4.420 nan 0.000 0.275 417 P C -1.092 176.232 177.300 0.039 0.000 1.227 417 P CA -0.078 62.935 63.100 -0.146 0.000 0.781 417 P CB 0.385 32.043 31.700 -0.070 0.000 0.906 418 F N 0.918 120.862 119.950 -0.009 0.000 2.443 418 F HA 0.421 4.948 4.527 0.000 0.000 0.335 418 F C 1.647 177.442 175.800 -0.007 0.000 1.104 418 F CA -1.452 56.543 58.000 -0.009 0.000 1.013 418 F CB 0.769 39.769 39.000 0.001 0.000 1.136 418 F HN 0.384 nan 8.300 nan 0.000 0.470 419 A N 2.348 125.272 122.820 0.174 0.000 1.940 419 A HA -0.114 4.206 4.320 0.000 0.000 0.219 419 A C 2.111 179.740 177.584 0.075 0.000 1.176 419 A CA 2.214 54.299 52.037 0.079 0.000 0.631 419 A CB -1.038 17.976 19.000 0.022 0.000 0.814 419 A HN 0.701 nan 8.150 nan 0.000 0.446 420 V N -3.024 116.936 119.914 0.077 0.000 2.626 420 V HA 0.086 4.206 4.120 0.000 0.000 0.252 420 V C 2.182 178.376 176.094 0.168 0.000 1.067 420 V CA 1.698 64.049 62.300 0.084 0.000 1.081 420 V CB -1.112 30.734 31.823 0.037 0.000 0.686 420 V HN 0.519 nan 8.190 nan 0.000 0.468 421 A N -0.236 122.706 122.820 0.203 0.000 2.278 421 A HA 0.159 4.479 4.320 0.000 0.000 0.212 421 A C 2.050 179.756 177.584 0.203 0.000 1.213 421 A CA 0.667 52.849 52.037 0.242 0.000 0.840 421 A CB -0.545 18.544 19.000 0.148 0.000 0.866 421 A HN 0.669 nan 8.150 nan 0.000 0.489 422 E N 0.260 120.539 120.200 0.131 0.000 2.150 422 E HA -0.151 4.199 4.350 0.000 0.000 0.193 422 E C 1.829 178.451 176.600 0.037 0.000 0.985 422 E CA 1.619 58.060 56.400 0.068 0.000 0.814 422 E CB -0.127 29.597 29.700 0.041 0.000 0.752 422 E HN 0.550 nan 8.360 nan 0.000 0.466 423 V N -1.614 118.308 119.914 0.014 0.000 2.515 423 V HA -0.145 3.975 4.120 0.000 0.000 0.250 423 V C 1.817 177.782 176.094 -0.215 0.000 1.058 423 V CA 1.313 63.531 62.300 -0.138 0.000 1.064 423 V CB -0.794 30.874 31.823 -0.258 0.000 0.675 423 V HN 0.151 nan 8.190 nan 0.000 0.461 424 F N 1.961 121.898 119.950 -0.022 0.000 2.569 424 F HA 0.092 4.619 4.527 0.000 0.000 0.295 424 F C 2.519 178.298 175.800 -0.035 0.000 1.115 424 F CA 1.358 59.341 58.000 -0.029 0.000 1.450 424 F CB -0.178 38.801 39.000 -0.035 0.000 1.107 424 F HN 0.362 nan 8.300 nan 0.000 0.563 425 T N -5.176 109.456 114.554 0.130 0.000 2.987 425 T HA 0.437 4.787 4.350 0.000 0.000 0.248 425 T C 1.892 176.610 174.700 0.030 0.000 0.997 425 T CA 0.645 62.781 62.100 0.060 0.000 1.013 425 T CB 0.412 69.294 68.868 0.024 0.000 1.077 425 T HN 0.279 nan 8.240 nan 0.000 0.483 426 G N 1.611 110.424 108.800 0.022 0.000 2.225 426 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 426 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 426 G C -0.051 174.853 174.900 0.008 0.000 0.988 426 G CA 0.058 45.162 45.100 0.008 0.000 0.625 426 G HN 0.642 nan 8.290 nan 0.000 0.527 427 I N 4.027 124.603 120.570 0.010 0.000 2.352 427 I HA 0.347 4.517 4.170 0.000 0.000 0.290 427 I C -1.447 174.673 176.117 0.006 0.000 1.036 427 I CA -2.219 59.082 61.300 0.002 0.000 1.336 427 I CB 1.017 39.010 38.000 -0.011 0.000 1.407 427 I HN -0.071 nan 8.210 nan 0.000 0.497 428 P HA 0.091 nan 4.420 nan 0.000 0.268 428 P C 0.078 177.387 177.300 0.014 0.000 1.204 428 P CA -0.162 62.943 63.100 0.008 0.000 0.768 428 P CB 0.572 32.273 31.700 0.001 0.000 0.842 429 G N 3.127 111.946 108.800 0.031 0.000 2.507 429 G HA2 0.398 4.358 3.960 0.000 0.000 0.271 429 G HA3 0.398 4.358 3.960 0.000 0.000 0.271 429 G C -0.508 174.418 174.900 0.044 0.000 1.189 429 G CA -0.473 44.661 45.100 0.056 0.000 0.859 429 G HN 0.323 nan 8.290 nan 0.000 0.542 430 K N 0.567 121.005 120.400 0.064 0.000 2.378 430 K HA 0.358 4.678 4.320 0.000 0.000 0.252 430 K C -1.272 175.360 176.600 0.054 0.000 0.931 430 K CA -0.673 55.640 56.287 0.043 0.000 0.794 430 K CB 2.729 35.248 32.500 0.032 0.000 1.181 430 K HN 0.364 nan 8.250 nan 0.000 0.425 431 L N 3.277 124.508 121.223 0.014 0.000 2.295 431 L HA 0.312 4.652 4.340 0.000 0.000 0.281 431 L C -0.961 175.899 176.870 -0.016 0.000 1.018 431 L CA -0.862 53.971 54.840 -0.011 0.000 0.841 431 L CB 1.088 43.118 42.059 -0.048 0.000 1.218 431 L HN 0.231 nan 8.230 nan 0.000 0.424 432 V N 5.236 125.145 119.914 -0.009 0.000 2.432 432 V HA 0.403 4.523 4.120 0.000 0.000 0.275 432 V C 0.570 176.649 176.094 -0.024 0.000 1.043 432 V CA -0.760 61.534 62.300 -0.012 0.000 0.925 432 V CB 1.090 32.908 31.823 -0.008 0.000 0.985 432 V HN 0.689 nan 8.190 nan 0.000 0.466 433 R N 2.452 122.940 120.500 -0.020 0.000 2.590 433 R HA 0.119 4.459 4.340 0.000 0.000 0.274 433 R C 1.191 177.487 176.300 -0.007 0.000 1.061 433 R CA -0.418 55.671 56.100 -0.019 0.000 1.081 433 R CB 0.712 31.004 30.300 -0.013 0.000 0.984 433 R HN 0.668 nan 8.270 nan 0.000 0.448 434 L N 3.907 125.133 121.223 0.005 0.000 2.013 434 L HA -0.258 4.082 4.340 0.000 0.000 0.212 434 L C 1.921 178.801 176.870 0.016 0.000 1.073 434 L CA 1.979 56.832 54.840 0.022 0.000 0.753 434 L CB -0.196 41.901 42.059 0.064 0.000 0.890 434 L HN 0.490 nan 8.230 nan 0.000 0.432 435 K N -0.166 120.250 120.400 0.026 0.000 2.063 435 K HA -0.179 4.141 4.320 0.000 0.000 0.208 435 K C 1.862 178.474 176.600 0.021 0.000 1.048 435 K CA 1.793 58.096 56.287 0.027 0.000 0.928 435 K CB -0.707 31.811 32.500 0.030 0.000 0.713 435 K HN 0.511 nan 8.250 nan 0.000 0.442 436 D N 0.292 120.703 120.400 0.020 0.000 2.117 436 D HA -0.093 4.547 4.640 0.000 0.000 0.198 436 D C 1.864 178.189 176.300 0.041 0.000 0.982 436 D CA 1.281 55.299 54.000 0.030 0.000 0.828 436 D CB -0.369 40.445 40.800 0.024 0.000 0.967 436 D HN 0.194 nan 8.370 nan 0.000 0.464 437 T N 1.038 115.601 114.554 0.015 0.000 2.746 437 T HA -0.097 4.253 4.350 0.000 0.000 0.267 437 T C 2.323 177.043 174.700 0.033 0.000 1.039 437 T CA 0.768 62.879 62.100 0.019 0.000 1.142 437 T CB -0.349 68.478 68.868 -0.068 0.000 0.866 437 T HN -0.019 nan 8.240 nan 0.000 0.444 438 V N 1.748 121.627 119.914 -0.057 0.000 2.261 438 V HA -0.156 3.964 4.120 0.000 0.000 0.246 438 V C 2.945 179.063 176.094 0.039 0.000 1.047 438 V CA 1.758 64.002 62.300 -0.093 0.000 1.015 438 V CB -1.286 30.450 31.823 -0.144 0.000 0.642 438 V HN 0.537 nan 8.190 nan 0.000 0.446 439 A N -0.367 122.487 122.820 0.058 0.000 1.902 439 A HA -0.210 4.110 4.320 0.000 0.000 0.217 439 A C 2.481 180.143 177.584 0.130 0.000 1.181 439 A CA 2.293 54.382 52.037 0.087 0.000 0.623 439 A CB -0.749 18.294 19.000 0.072 0.000 0.818 439 A HN 0.510 nan 8.150 nan 0.000 0.443 440 S N -0.762 115.028 115.700 0.151 0.000 2.353 440 S HA -0.134 4.336 4.470 0.000 0.000 0.222 440 S C 1.621 176.348 174.600 0.212 0.000 1.035 440 S CA 1.663 59.973 58.200 0.183 0.000 1.025 440 S CB -0.562 62.767 63.200 0.215 0.000 0.902 440 S HN 0.538 nan 8.310 nan 0.000 0.440 441 F N 1.752 121.778 119.950 0.127 0.000 2.234 441 F HA 0.040 4.567 4.527 0.000 0.000 0.299 441 F C 2.299 178.153 175.800 0.091 0.000 1.087 441 F CA 0.873 58.948 58.000 0.124 0.000 1.340 441 F CB -0.215 38.791 39.000 0.010 0.000 1.031 441 F HN 0.092 nan 8.300 nan 0.000 0.500 442 K N 0.341 120.878 120.400 0.228 0.000 2.057 442 K HA -0.174 4.146 4.320 0.000 0.000 0.207 442 K C 2.224 178.911 176.600 0.145 0.000 1.049 442 K CA 1.267 57.644 56.287 0.150 0.000 0.931 442 K CB -0.273 32.293 32.500 0.110 0.000 0.714 442 K HN 0.231 nan 8.250 nan 0.000 0.440 443 A N 0.430 123.353 122.820 0.170 0.000 2.014 443 A HA -0.056 4.264 4.320 0.000 0.000 0.218 443 A C 2.139 179.870 177.584 0.246 0.000 1.163 443 A CA 1.082 53.247 52.037 0.213 0.000 0.652 443 A CB -0.274 18.913 19.000 0.312 0.000 0.808 443 A HN 0.152 nan 8.150 nan 0.000 0.449 444 V N 0.098 120.127 119.914 0.193 0.000 2.270 444 V HA -0.235 3.886 4.120 0.000 0.000 0.245 444 V C 2.504 178.655 176.094 0.096 0.000 1.043 444 V CA 1.881 64.264 62.300 0.139 0.000 1.014 444 V CB -0.859 30.967 31.823 0.006 0.000 0.645 444 V HN 0.573 nan 8.190 nan 0.000 0.447 445 L N -0.192 121.089 121.223 0.098 0.000 2.129 445 L HA -0.243 4.097 4.340 0.000 0.000 0.212 445 L C 2.518 179.424 176.870 0.061 0.000 1.087 445 L CA 1.696 56.581 54.840 0.075 0.000 0.757 445 L CB -0.578 41.534 42.059 0.089 0.000 0.896 445 L HN 0.430 nan 8.230 nan 0.000 0.434 446 E N -0.644 119.599 120.200 0.071 0.000 2.158 446 E HA -0.040 4.311 4.350 0.000 0.000 0.191 446 E C 1.431 178.053 176.600 0.037 0.000 0.982 446 E CA 0.681 57.112 56.400 0.052 0.000 0.823 446 E CB 0.100 29.833 29.700 0.055 0.000 0.766 446 E HN 0.547 nan 8.360 nan 0.000 0.468 447 G N 1.582 110.411 108.800 0.047 0.000 2.154 447 G HA2 -0.219 3.741 3.960 0.000 0.000 0.186 447 G HA3 -0.219 3.741 3.960 0.000 0.000 0.186 447 G C -0.292 174.609 174.900 0.001 0.000 1.000 447 G CA -0.280 44.837 45.100 0.030 0.000 0.664 447 G HN 0.091 nan 8.290 nan 0.000 0.513 448 K N -0.681 119.706 120.400 -0.022 0.000 2.559 448 K HA 0.255 4.575 4.320 0.000 0.000 0.279 448 K C 0.740 177.345 176.600 0.007 0.000 0.967 448 K CA 0.592 56.784 56.287 -0.158 0.000 1.000 448 K CB 0.121 32.450 32.500 -0.285 0.000 0.890 448 K HN 0.534 nan 8.250 nan 0.000 0.501 449 Y N -1.017 119.296 120.300 0.022 0.000 4.786 449 Y HA -0.263 4.288 4.550 0.000 0.000 0.243 449 Y C 0.577 176.529 175.900 0.086 0.000 1.027 449 Y CA 0.731 58.862 58.100 0.052 0.000 2.052 449 Y CB -2.147 36.363 38.460 0.083 0.000 1.578 449 Y HN 0.771 nan 8.280 nan 0.000 0.655 450 D N 0.517 120.994 120.400 0.128 0.000 2.149 450 D HA -0.091 4.549 4.640 0.000 0.000 0.201 450 D C 1.779 178.127 176.300 0.079 0.000 0.972 450 D CA 1.512 55.560 54.000 0.080 0.000 0.835 450 D CB -0.386 40.433 40.800 0.031 0.000 0.966 450 D HN 0.692 nan 8.370 nan 0.000 0.476 451 N N 0.930 119.667 118.700 0.062 0.000 2.609 451 N HA -0.122 4.618 4.740 0.000 0.000 0.190 451 N C 0.254 175.807 175.510 0.071 0.000 1.157 451 N CA 0.297 53.376 53.050 0.048 0.000 0.918 451 N CB -0.072 38.426 38.487 0.017 0.000 0.978 451 N HN 0.133 nan 8.380 nan 0.000 0.448 452 I N 2.829 123.476 120.570 0.129 0.000 2.371 452 I HA 0.253 4.423 4.170 0.000 0.000 0.290 452 I C -1.939 174.289 176.117 0.185 0.000 1.028 452 I CA -2.537 58.842 61.300 0.130 0.000 1.345 452 I CB 0.628 38.697 38.000 0.116 0.000 1.407 452 I HN -0.080 nan 8.210 nan 0.000 0.501 453 P HA 0.066 nan 4.420 nan 0.000 0.268 453 P C 0.460 177.894 177.300 0.222 0.000 1.208 453 P CA -0.056 63.120 63.100 0.127 0.000 0.777 453 P CB 0.989 32.739 31.700 0.083 0.000 0.875 454 E N 0.199 120.513 120.200 0.190 0.000 2.204 454 E HA -0.226 4.124 4.350 0.000 0.000 0.194 454 E C 1.512 178.288 176.600 0.294 0.000 0.989 454 E CA 1.000 57.531 56.400 0.218 0.000 0.824 454 E CB -0.325 29.427 29.700 0.086 0.000 0.756 454 E HN 0.575 nan 8.360 nan 0.000 0.477 455 H N -0.115 119.021 119.070 0.110 0.000 2.529 455 H HA 0.144 4.700 4.556 0.000 0.000 0.277 455 H C 1.613 177.003 175.328 0.104 0.000 0.999 455 H CA 0.908 57.009 56.048 0.088 0.000 1.256 455 H CB 0.122 29.900 29.762 0.026 0.000 1.402 455 H HN 0.136 nan 8.280 nan 0.000 0.566 456 A N -0.720 122.095 122.820 -0.007 0.000 2.119 456 A HA -0.015 4.305 4.320 0.000 0.000 0.217 456 A C 1.353 178.704 177.584 -0.388 0.000 1.153 456 A CA 0.643 52.533 52.037 -0.245 0.000 0.692 456 A CB -0.702 18.089 19.000 -0.348 0.000 0.799 456 A HN 0.394 nan 8.150 nan 0.000 0.458 457 F N -2.567 117.289 119.950 -0.157 0.000 2.754 457 F HA 0.202 4.729 4.527 0.000 0.000 0.297 457 F C 0.675 176.498 175.800 0.039 0.000 1.122 457 F CA -0.229 57.654 58.000 -0.195 0.000 1.400 457 F CB -0.103 38.741 39.000 -0.260 0.000 1.117 457 F HN 0.271 nan 8.300 nan 0.000 0.587 458 Y N 1.627 121.944 120.300 0.027 0.000 2.359 458 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 458 Y C 0.611 176.493 175.900 -0.030 0.000 1.058 458 Y CA -1.528 56.581 58.100 0.015 0.000 1.244 458 Y CB 0.272 38.710 38.460 -0.037 0.000 1.187 458 Y HN 0.020 nan 8.280 nan 0.000 0.510 459 M N 5.926 125.273 119.600 -0.422 0.000 2.350 459 M HA -0.163 4.317 4.480 0.000 0.000 0.190 459 M C -1.208 175.009 176.300 -0.138 0.000 0.710 459 M CA 0.923 56.009 55.300 -0.357 0.000 0.495 459 M CB -2.683 29.625 32.600 -0.488 0.000 1.136 459 M HN 0.415 nan 8.290 nan 0.000 0.901 460 V N -3.047 116.850 119.914 -0.028 0.000 3.158 460 V HA 1.080 5.200 4.120 0.000 0.000 0.311 460 V C 0.731 176.864 176.094 0.064 0.000 1.181 460 V CA -0.204 62.106 62.300 0.016 0.000 1.054 460 V CB 1.560 33.393 31.823 0.016 0.000 1.085 460 V HN 0.431 nan 8.190 nan 0.000 0.446 461 G N 0.097 108.930 108.800 0.055 0.000 3.142 461 G HA2 0.543 4.503 3.960 0.000 0.000 0.178 461 G HA3 0.543 4.503 3.960 0.000 0.000 0.178 461 G C 0.591 175.543 174.900 0.087 0.000 1.941 461 G CA 0.033 45.163 45.100 0.050 0.000 0.902 461 G HN 1.347 nan 8.290 nan 0.000 0.517 462 G N -0.835 108.004 108.800 0.066 0.000 2.570 462 G HA2 0.306 4.266 3.960 0.000 0.000 0.276 462 G HA3 0.306 4.266 3.960 0.000 0.000 0.276 462 G C 0.856 175.843 174.900 0.145 0.000 1.346 462 G CA 0.085 45.237 45.100 0.087 0.000 1.034 462 G HN 0.397 nan 8.290 nan 0.000 0.512 463 I N -0.738 119.896 120.570 0.108 0.000 2.546 463 I HA -0.010 4.160 4.170 0.000 0.000 0.255 463 I C 2.433 178.472 176.117 -0.129 0.000 1.163 463 I CA 1.293 62.574 61.300 -0.032 0.000 1.457 463 I CB -0.272 37.680 38.000 -0.080 0.000 1.092 463 I HN 0.674 nan 8.210 nan 0.000 0.434 464 E N 0.189 120.359 120.200 -0.051 0.000 2.204 464 E HA -0.224 4.126 4.350 0.000 0.000 0.195 464 E C 1.429 177.985 176.600 -0.074 0.000 0.990 464 E CA 1.358 57.728 56.400 -0.050 0.000 0.821 464 E CB -0.088 29.602 29.700 -0.017 0.000 0.750 464 E HN 0.543 nan 8.360 nan 0.000 0.477 465 D N -0.314 120.045 120.400 -0.068 0.000 2.224 465 D HA -0.098 4.542 4.640 0.000 0.000 0.205 465 D C 1.889 178.093 176.300 -0.159 0.000 0.965 465 D CA 0.515 54.467 54.000 -0.080 0.000 0.852 465 D CB 0.046 40.824 40.800 -0.035 0.000 0.947 465 D HN 0.010 nan 8.370 nan 0.000 0.494 466 V N 0.340 120.098 119.914 -0.260 0.000 2.270 466 V HA -0.198 3.922 4.120 0.000 0.000 0.245 466 V C 2.542 178.415 176.094 -0.369 0.000 1.043 466 V CA 1.065 63.078 62.300 -0.479 0.000 1.014 466 V CB -0.687 30.623 31.823 -0.856 0.000 0.645 466 V HN 0.079 nan 8.190 nan 0.000 0.447 467 V N 0.548 120.302 119.914 -0.267 0.000 2.332 467 V HA -0.269 3.851 4.120 0.000 0.000 0.248 467 V C 2.757 178.788 176.094 -0.106 0.000 1.055 467 V CA 2.073 64.290 62.300 -0.139 0.000 1.038 467 V CB -1.244 30.551 31.823 -0.047 0.000 0.651 467 V HN 0.555 nan 8.190 nan 0.000 0.450 468 A N -0.405 122.354 122.820 -0.101 0.000 1.877 468 A HA -0.261 4.059 4.320 0.000 0.000 0.216 468 A C 2.370 179.907 177.584 -0.078 0.000 1.186 468 A CA 2.192 54.185 52.037 -0.073 0.000 0.620 468 A CB -0.455 18.509 19.000 -0.060 0.000 0.822 468 A HN 0.503 nan 8.150 nan 0.000 0.443 469 K N -0.567 119.767 120.400 -0.110 0.000 2.155 469 K HA 0.047 4.367 4.320 0.000 0.000 0.203 469 K C 2.064 178.606 176.600 -0.097 0.000 1.052 469 K CA 0.898 57.123 56.287 -0.103 0.000 0.948 469 K CB -0.236 32.184 32.500 -0.133 0.000 0.728 469 K HN 0.376 nan 8.250 nan 0.000 0.448 470 A N 1.199 123.942 122.820 -0.129 0.000 2.015 470 A HA -0.147 4.173 4.320 0.000 0.000 0.219 470 A C 1.635 179.186 177.584 -0.054 0.000 1.163 470 A CA 1.336 53.312 52.037 -0.101 0.000 0.646 470 A CB -0.261 18.659 19.000 -0.134 0.000 0.806 470 A HN 0.409 nan 8.150 nan 0.000 0.448 471 E N -0.441 119.729 120.200 -0.050 0.000 2.158 471 E HA -0.094 4.256 4.350 0.000 0.000 0.191 471 E C 1.901 178.488 176.600 -0.022 0.000 0.982 471 E CA 0.803 57.185 56.400 -0.030 0.000 0.823 471 E CB -0.048 29.635 29.700 -0.028 0.000 0.766 471 E HN 0.550 nan 8.360 nan 0.000 0.468 472 K N 0.601 120.987 120.400 -0.025 0.000 2.062 472 K HA -0.017 4.303 4.320 0.000 0.000 0.205 472 K C 2.010 178.608 176.600 -0.003 0.000 1.051 472 K CA 0.700 56.978 56.287 -0.014 0.000 0.941 472 K CB 0.068 32.558 32.500 -0.016 0.000 0.719 472 K HN 0.094 nan 8.250 nan 0.000 0.440 473 L N 0.595 121.817 121.223 -0.002 0.000 2.465 473 L HA -0.003 4.337 4.340 0.000 0.000 0.224 473 L C 1.150 178.028 176.870 0.013 0.000 1.145 473 L CA -0.203 54.647 54.840 0.017 0.000 0.834 473 L CB -0.264 41.815 42.059 0.033 0.000 0.944 473 L HN 0.091 nan 8.230 nan 0.000 0.451 474 A N 0.000 122.821 122.820 0.002 0.000 2.254 474 A HA 0.000 4.320 4.320 0.000 0.000 0.244 474 A CA 0.000 52.038 52.037 0.002 0.000 0.836 474 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486