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 3lew_1_A DATA FIRST_RESID 37 DATA SEQUENCE FGKTGDAEKV LNGGWNYLXE TFNSYANPGY GAXLRANDAX GSDVVLNSKY DATA SEQUENCE GFRTHNEFSA IYGKGGTNTL SWLLAYRVIN DCNGVLDNID AAEGTQADRN DATA SEQUENCE RIKGQALALR GFLYLHLASC YSFAIDKDPD AVCAPIYTQS TXETIAAEGK DATA SEQUENCE PASSVSEVYA QSINDLEEAL ELIPETYVRD AKHKIDNEVV LGILSRACLY DATA SEQUENCE ARQWEKAKTY SDKLLAKDNY LXTESEYKAG FNSVDNKEWI WGHAQTNDQS DATA SEQUENCE NASYQFHYLD TTTKGSYYYS FNVDPYFRDL FEDGDYRKEX LFWATDPGAD DATA SEQUENCE VESAAYVWXR NSKFRFRDIE NQLGDIVLXR VAEIYLINAE AKAHLNDPDA DATA SEQUENCE INKLNDLKTA RGAKTIHTNL SQQDLLETIW LERRKELWGE GFSLIDIIRN DATA SEQUENCE QQTVVRNAYP EGPIDYIYTD XXXQTHTLKK KTQGHRFFNF PDKSAFCPNS DATA SEQUENCE KYYLYRITDS EELANKNLYK DHPKLSIYTK 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.799 175.800 -0.002 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 38 G N 1.539 110.483 108.800 0.240 0.000 3.859 38 G HA2 0.087 4.047 3.960 -0.000 0.000 0.198 38 G HA3 0.087 4.047 3.960 -0.000 0.000 0.198 38 G C -0.555 174.397 174.900 0.087 0.000 0.972 38 G CA -0.505 44.668 45.100 0.122 0.000 0.882 38 G HN 0.405 nan 8.290 nan 0.000 0.364 39 K N 0.715 121.168 120.400 0.088 0.000 2.350 39 K HA 0.517 4.837 4.320 -0.000 0.000 0.241 39 K C 1.587 178.229 176.600 0.070 0.000 0.994 39 K CA -0.085 56.238 56.287 0.060 0.000 0.839 39 K CB 2.006 34.530 32.500 0.041 0.000 1.244 39 K HN 0.144 nan 8.250 nan 0.000 0.443 40 T N -1.792 112.790 114.554 0.047 0.000 2.699 40 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 40 T C 1.972 176.701 174.700 0.047 0.000 1.036 40 T CA 1.657 63.782 62.100 0.042 0.000 1.147 40 T CB -0.788 68.091 68.868 0.018 0.000 0.862 40 T HN 0.799 nan 8.240 nan 0.000 0.446 41 G N 1.648 110.471 108.800 0.038 0.000 2.450 41 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.220 41 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.220 41 G C 1.378 176.298 174.900 0.033 0.000 1.130 41 G CA 1.068 46.188 45.100 0.033 0.000 0.760 41 G HN 0.513 nan 8.290 nan 0.000 0.557 42 D N 0.912 121.337 120.400 0.041 0.000 2.144 42 D HA -0.003 4.636 4.640 -0.000 0.000 0.200 42 D C 2.828 179.150 176.300 0.035 0.000 0.978 42 D CA 1.119 55.127 54.000 0.013 0.000 0.833 42 D CB -0.331 40.488 40.800 0.032 0.000 0.961 42 D HN 0.326 nan 8.370 nan 0.000 0.470 43 A N 1.107 124.020 122.820 0.155 0.000 1.898 43 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 43 A C 2.127 179.784 177.584 0.122 0.000 1.181 43 A CA 1.733 53.910 52.037 0.235 0.000 0.620 43 A CB -0.597 18.526 19.000 0.204 0.000 0.819 43 A HN 0.241 nan 8.150 nan 0.000 0.442 44 E N -0.169 120.075 120.200 0.073 0.000 2.110 44 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 44 E C 2.165 178.797 176.600 0.054 0.000 0.988 44 E CA 1.635 58.068 56.400 0.054 0.000 0.804 44 E CB -0.070 29.653 29.700 0.038 0.000 0.745 44 E HN 0.401 nan 8.360 nan 0.000 0.458 45 K N -0.368 120.051 120.400 0.031 0.000 2.057 45 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 45 K C 2.028 178.635 176.600 0.011 0.000 1.049 45 K CA 1.240 57.537 56.287 0.016 0.000 0.931 45 K CB -0.742 31.747 32.500 -0.019 0.000 0.714 45 K HN 0.211 nan 8.250 nan 0.000 0.440 46 V N 0.845 120.750 119.914 -0.016 0.000 2.343 46 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 46 V C 2.448 178.580 176.094 0.063 0.000 1.051 46 V CA 1.946 64.241 62.300 -0.009 0.000 1.036 46 V CB -0.589 31.219 31.823 -0.025 0.000 0.654 46 V HN 0.323 nan 8.190 nan 0.000 0.451 47 L N 0.679 121.957 121.223 0.092 0.000 2.046 47 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 47 L C 2.243 179.212 176.870 0.166 0.000 1.077 47 L CA 1.839 56.751 54.840 0.119 0.000 0.747 47 L CB -1.031 41.086 42.059 0.097 0.000 0.896 47 L HN 0.344 nan 8.230 nan 0.000 0.432 48 N N -0.349 118.441 118.700 0.149 0.000 2.166 48 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 48 N C 1.793 177.435 175.510 0.219 0.000 1.019 48 N CA 1.368 54.542 53.050 0.207 0.000 0.856 48 N CB -0.743 37.839 38.487 0.159 0.000 0.993 48 N HN 0.462 nan 8.380 nan 0.000 0.426 49 G N 0.163 109.045 108.800 0.136 0.000 2.418 49 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 49 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 49 G C 1.637 176.612 174.900 0.125 0.000 1.158 49 G CA 1.051 46.215 45.100 0.106 0.000 0.771 49 G HN 0.422 nan 8.290 nan 0.000 0.545 50 G N 0.126 108.999 108.800 0.122 0.000 2.476 50 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 50 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 50 G C 1.612 176.609 174.900 0.162 0.000 1.164 50 G CA 0.993 46.168 45.100 0.126 0.000 0.768 50 G HN 0.446 nan 8.290 nan 0.000 0.560 51 W N 1.610 122.936 121.300 0.044 0.000 2.354 51 W HA -0.126 4.534 4.660 0.000 0.000 0.315 51 W C 2.127 178.616 176.519 -0.049 0.000 1.206 51 W CA 1.437 58.785 57.345 0.006 0.000 1.290 51 W CB -0.259 29.247 29.460 0.077 0.000 1.152 51 W HN 0.175 nan 8.180 nan 0.000 0.489 52 N N 0.047 118.780 118.700 0.055 0.000 2.166 52 N HA -0.232 4.507 4.740 -0.000 0.000 0.186 52 N C 1.496 176.923 175.510 -0.138 0.000 1.019 52 N CA 1.662 54.673 53.050 -0.066 0.000 0.856 52 N CB -1.282 37.264 38.487 0.098 0.000 0.993 52 N HN 0.262 nan 8.380 nan 0.000 0.426 53 Y N 1.540 121.749 120.300 -0.151 0.000 2.181 53 Y HA -0.099 4.450 4.550 -0.001 0.000 0.288 53 Y C 1.286 177.043 175.900 -0.237 0.000 1.146 53 Y CA 0.591 58.601 58.100 -0.151 0.000 1.164 53 Y CB -0.447 37.960 38.460 -0.089 0.000 0.982 53 Y HN -0.001 nan 8.280 nan 0.000 0.515 57 T N 2.503 116.777 114.554 -0.466 0.000 2.761 57 T HA 0.366 4.715 4.350 -0.000 0.000 0.296 57 T C 0.089 174.589 174.700 -0.333 0.000 0.934 57 T CA 0.035 61.876 62.100 -0.433 0.000 1.091 57 T CB -0.044 68.384 68.868 -0.733 0.000 0.896 57 T HN -0.153 nan 8.240 nan 0.000 0.515 58 F N 3.055 122.906 119.950 -0.166 0.000 2.418 58 F HA 0.291 4.818 4.527 0.000 0.000 0.341 58 F C 1.166 176.886 175.800 -0.133 0.000 1.120 58 F CA -0.728 57.184 58.000 -0.147 0.000 1.232 58 F CB 0.540 39.409 39.000 -0.217 0.000 1.175 58 F HN 0.407 nan 8.300 nan 0.000 0.569 59 N N 2.112 120.884 118.700 0.120 0.000 2.898 59 N HA 0.269 5.009 4.740 -0.000 0.000 0.245 59 N C -0.917 174.611 175.510 0.029 0.000 1.185 59 N CA 0.309 53.388 53.050 0.048 0.000 0.879 59 N CB 0.246 38.749 38.487 0.027 0.000 1.157 59 N HN 0.749 nan 8.380 nan 0.000 0.503 60 S N 1.024 116.703 115.700 -0.035 0.000 3.662 60 S HA -0.244 4.226 4.470 -0.000 0.000 0.787 60 S C 0.552 175.097 174.600 -0.093 0.000 1.315 60 S CA -0.054 58.087 58.200 -0.097 0.000 1.186 60 S CB -0.956 62.264 63.200 0.032 0.000 0.500 60 S HN 0.356 nan 8.310 nan 0.000 0.528 61 Y N 1.121 121.353 120.300 -0.113 0.000 2.465 61 Y HA 0.066 4.616 4.550 -0.001 0.000 0.289 61 Y C 2.764 178.899 175.900 0.392 0.000 1.150 61 Y CA 1.540 59.556 58.100 -0.139 0.000 1.293 61 Y CB -0.941 37.354 38.460 -0.275 0.000 0.977 61 Y HN 0.915 nan 8.280 nan 0.000 0.556 62 A N -0.377 122.690 122.820 0.412 0.000 2.067 62 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 62 A C 0.764 178.303 177.584 -0.074 0.000 1.158 62 A CA 1.020 53.029 52.037 -0.047 0.000 0.661 62 A CB -0.258 18.420 19.000 -0.537 0.000 0.801 62 A HN 0.311 nan 8.150 nan 0.000 0.452 63 N N 0.308 119.095 118.700 0.145 0.000 2.716 63 N HA 0.268 5.008 4.740 -0.000 0.000 0.253 63 N C -3.213 172.423 175.510 0.210 0.000 1.170 63 N CA -0.973 52.154 53.050 0.129 0.000 0.807 63 N CB 1.397 39.903 38.487 0.033 0.000 1.183 63 N HN 0.018 nan 8.380 nan 0.000 0.524 64 P HA 0.217 nan 4.420 nan 0.000 0.241 64 P C 0.773 177.956 177.300 -0.196 0.000 1.780 64 P CA 0.275 63.340 63.100 -0.058 0.000 1.111 64 P CB 0.419 32.234 31.700 0.191 0.000 1.852 65 G N 2.634 111.283 108.800 -0.252 0.000 2.645 65 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.246 65 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.246 65 G C 0.496 175.297 174.900 -0.165 0.000 1.322 65 G CA 0.130 45.076 45.100 -0.257 0.000 0.898 65 G HN 0.332 nan 8.290 nan 0.000 0.573 66 Y N 1.631 121.738 120.300 -0.322 0.000 2.256 66 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 66 Y C 2.845 178.605 175.900 -0.232 0.000 1.155 66 Y CA 2.934 60.858 58.100 -0.294 0.000 1.203 66 Y CB -0.701 37.539 38.460 -0.367 0.000 0.980 66 Y HN 0.825 nan 8.280 nan 0.000 0.530 67 G N 0.489 109.159 108.800 -0.216 0.000 2.462 67 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 67 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 67 G C 1.117 175.836 174.900 -0.301 0.000 1.121 67 G CA 0.573 45.503 45.100 -0.283 0.000 0.758 67 G HN 0.689 nan 8.290 nan 0.000 0.559 71 R N 1.555 121.739 120.500 -0.527 0.000 2.075 71 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 71 R C 2.258 178.285 176.300 -0.456 0.000 1.126 71 R CA 1.833 57.473 56.100 -0.766 0.000 0.963 71 R CB -0.664 28.788 30.300 -1.413 0.000 0.858 71 R HN 0.444 nan 8.270 nan 0.000 0.435 72 A N 1.240 123.909 122.820 -0.252 0.000 1.917 72 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 72 A C 1.728 179.304 177.584 -0.014 0.000 1.182 72 A CA 2.050 54.098 52.037 0.018 0.000 0.633 72 A CB -0.676 18.466 19.000 0.238 0.000 0.819 72 A HN 0.317 nan 8.150 nan 0.000 0.448 73 N N 0.566 119.247 118.700 -0.031 0.000 2.149 73 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 73 N C 1.117 176.570 175.510 -0.095 0.000 1.019 73 N CA 1.650 54.683 53.050 -0.028 0.000 0.857 73 N CB -0.425 38.025 38.487 -0.061 0.000 0.997 73 N HN 0.504 nan 8.380 nan 0.000 0.426 74 D N 0.504 120.808 120.400 -0.161 0.000 2.162 74 D HA 0.078 4.717 4.640 -0.000 0.000 0.203 74 D C 0.977 177.149 176.300 -0.215 0.000 0.967 74 D CA 0.319 54.193 54.000 -0.210 0.000 0.840 74 D CB -0.229 40.376 40.800 -0.326 0.000 0.972 74 D HN 0.180 nan 8.370 nan 0.000 0.482 78 S N -0.249 115.466 115.700 0.026 0.000 2.524 78 S HA 0.142 4.612 4.470 -0.000 0.000 0.216 78 S C 0.711 175.483 174.600 0.287 0.000 0.987 78 S CA 0.727 58.986 58.200 0.098 0.000 0.909 78 S CB 0.164 63.426 63.200 0.102 0.000 0.781 78 S HN 0.501 nan 8.310 nan 0.000 0.521 79 D N 0.765 121.275 120.400 0.184 0.000 2.433 79 D HA 0.223 4.863 4.640 -0.000 0.000 0.211 79 D C -0.303 176.097 176.300 0.167 0.000 1.114 79 D CA 0.304 54.403 54.000 0.166 0.000 0.837 79 D CB 1.016 41.806 40.800 -0.016 0.000 0.984 79 D HN 0.125 nan 8.370 nan 0.000 0.505 80 V N 1.307 121.289 119.914 0.113 0.000 2.540 80 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 80 V C -0.366 175.745 176.094 0.028 0.000 1.035 80 V CA -0.952 61.370 62.300 0.036 0.000 0.873 80 V CB 2.902 34.600 31.823 -0.210 0.000 0.992 80 V HN -0.191 nan 8.190 nan 0.000 0.428 81 V N 6.269 126.173 119.914 -0.017 0.000 2.495 81 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 81 V C -0.683 175.430 176.094 0.032 0.000 1.031 81 V CA -0.543 61.778 62.300 0.035 0.000 0.871 81 V CB 1.682 33.507 31.823 0.003 0.000 0.988 81 V HN 0.666 nan 8.190 nan 0.000 0.432 82 L N 6.353 127.587 121.223 0.019 0.000 2.326 82 L HA 0.439 4.778 4.340 -0.000 0.000 0.278 82 L C 0.538 177.453 176.870 0.076 0.000 1.092 82 L CA 0.028 54.834 54.840 -0.058 0.000 0.810 82 L CB 1.529 43.530 42.059 -0.097 0.000 1.153 82 L HN 0.986 nan 8.230 nan 0.000 0.439 83 N N 1.048 119.656 118.700 -0.153 0.000 2.332 83 N HA 0.021 4.761 4.740 -0.000 0.000 0.282 83 N C 0.350 175.857 175.510 -0.004 0.000 1.288 83 N CA -0.417 52.484 53.050 -0.249 0.000 0.949 83 N CB 0.257 38.244 38.487 -0.833 0.000 1.108 83 N HN 0.349 nan 8.380 nan 0.000 0.542 84 S N -1.636 114.078 115.700 0.023 0.000 2.582 84 S HA 0.159 4.628 4.470 -0.000 0.000 0.234 84 S C 0.079 174.707 174.600 0.046 0.000 0.961 84 S CA -0.433 57.812 58.200 0.076 0.000 0.953 84 S CB -0.198 63.071 63.200 0.114 0.000 0.800 84 S HN 0.324 nan 8.310 nan 0.000 0.471 85 K N 1.063 121.468 120.400 0.008 0.000 2.120 85 K HA 0.159 4.478 4.320 -0.000 0.000 0.245 85 K C -0.014 176.608 176.600 0.036 0.000 1.024 85 K CA -0.522 55.792 56.287 0.045 0.000 0.906 85 K CB 0.162 32.686 32.500 0.040 0.000 1.051 85 K HN 0.239 nan 8.250 nan 0.000 0.491 86 Y N -0.083 120.132 120.300 -0.142 0.000 2.903 86 Y HA 0.040 4.590 4.550 -0.000 0.000 0.338 86 Y C 1.164 176.907 175.900 -0.263 0.000 1.265 86 Y CA 2.356 60.301 58.100 -0.260 0.000 1.532 86 Y CB 0.004 38.219 38.460 -0.409 0.000 1.293 86 Y HN 0.878 nan 8.280 nan 0.000 0.609 87 G N 3.722 112.018 108.800 -0.841 0.000 2.130 87 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.222 87 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.222 87 G C 0.081 174.486 174.900 -0.824 0.000 1.694 87 G CA 0.067 44.633 45.100 -0.888 0.000 1.432 87 G HN 0.566 nan 8.290 nan 0.000 0.476 88 F N 2.270 121.978 119.950 -0.404 0.000 2.668 88 F HA 0.459 4.986 4.527 0.000 0.000 0.301 88 F C 2.061 177.774 175.800 -0.145 0.000 1.106 88 F CA 0.355 58.141 58.000 -0.358 0.000 1.289 88 F CB 0.699 39.407 39.000 -0.487 0.000 1.006 88 F HN 0.298 nan 8.300 nan 0.000 0.535 89 R N 0.623 121.118 120.500 -0.008 0.000 2.081 89 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 89 R C 2.193 178.428 176.300 -0.108 0.000 1.131 89 R CA 2.252 58.350 56.100 -0.003 0.000 0.960 89 R CB -0.462 29.861 30.300 0.037 0.000 0.856 89 R HN 0.373 nan 8.270 nan 0.000 0.436 90 T N -1.937 112.547 114.554 -0.117 0.000 2.915 90 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 90 T C 1.384 175.904 174.700 -0.299 0.000 1.071 90 T CA 1.476 63.427 62.100 -0.248 0.000 1.132 90 T CB -0.446 68.267 68.868 -0.259 0.000 0.878 90 T HN 0.434 nan 8.240 nan 0.000 0.479 91 H N 1.401 120.322 119.070 -0.248 0.000 2.357 91 H HA 0.121 4.676 4.556 -0.000 0.000 0.301 91 H C 2.485 177.558 175.328 -0.425 0.000 1.082 91 H CA 1.308 57.206 56.048 -0.250 0.000 1.342 91 H CB -0.601 29.116 29.762 -0.074 0.000 1.389 91 H HN 0.436 nan 8.280 nan 0.000 0.511 92 N N 0.811 119.368 118.700 -0.239 0.000 2.223 92 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 92 N C 1.475 176.709 175.510 -0.459 0.000 1.016 92 N CA 1.141 54.008 53.050 -0.304 0.000 0.863 92 N CB 0.157 38.618 38.487 -0.044 0.000 0.983 92 N HN 0.703 nan 8.380 nan 0.000 0.429 93 E N -0.548 119.252 120.200 -0.667 0.000 2.489 93 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 93 E C -0.260 176.275 176.600 -0.109 0.000 1.057 93 E CA 0.038 56.020 56.400 -0.697 0.000 0.866 93 E CB -0.168 28.829 29.700 -1.172 0.000 0.916 93 E HN 0.268 nan 8.360 nan 0.000 0.500 94 F N 0.346 120.224 119.950 -0.119 0.000 2.884 94 F HA -0.287 4.240 4.527 -0.000 0.000 0.294 94 F C 1.482 177.276 175.800 -0.011 0.000 0.723 94 F CA 0.881 58.885 58.000 0.007 0.000 1.294 94 F CB -2.238 36.861 39.000 0.166 0.000 1.551 94 F HN 0.301 nan 8.300 nan 0.000 0.363 95 S N -1.113 114.581 115.700 -0.010 0.000 2.486 95 S HA 0.387 4.857 4.470 -0.000 0.000 0.220 95 S C 2.038 176.609 174.600 -0.047 0.000 1.011 95 S CA 0.372 58.591 58.200 0.031 0.000 0.921 95 S CB 0.085 63.261 63.200 -0.040 0.000 0.785 95 S HN 0.491 nan 8.310 nan 0.000 0.517 96 A N 2.665 125.328 122.820 -0.260 0.000 1.855 96 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 96 A C 2.193 179.574 177.584 -0.338 0.000 1.191 96 A CA 1.405 53.161 52.037 -0.468 0.000 0.613 96 A CB -0.635 17.633 19.000 -1.220 0.000 0.829 96 A HN 0.499 nan 8.150 nan 0.000 0.442 97 I N -1.922 118.478 120.570 -0.284 0.000 2.277 97 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 97 I C 2.438 178.463 176.117 -0.153 0.000 1.094 97 I CA 1.325 62.449 61.300 -0.293 0.000 1.393 97 I CB -1.480 36.251 38.000 -0.449 0.000 1.078 97 I HN 0.548 nan 8.210 nan 0.000 0.417 98 Y N 2.394 122.622 120.300 -0.119 0.000 2.207 98 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 98 Y C 2.349 178.188 175.900 -0.102 0.000 1.156 98 Y CA 1.748 59.802 58.100 -0.077 0.000 1.182 98 Y CB -0.614 37.859 38.460 0.023 0.000 0.979 98 Y HN 0.128 nan 8.280 nan 0.000 0.521 99 G N -0.042 108.731 108.800 -0.045 0.000 2.776 99 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.209 99 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.209 99 G C 0.625 175.407 174.900 -0.196 0.000 1.145 99 G CA 0.356 45.378 45.100 -0.129 0.000 0.791 99 G HN 0.430 nan 8.290 nan 0.000 0.530 100 K N -0.498 119.766 120.400 -0.227 0.000 3.077 100 K HA -0.157 4.163 4.320 -0.000 0.000 0.264 100 K C 1.294 177.803 176.600 -0.152 0.000 1.008 100 K CA -0.069 56.099 56.287 -0.199 0.000 0.740 100 K CB -1.478 30.891 32.500 -0.219 0.000 1.273 100 K HN 0.464 nan 8.250 nan 0.000 0.477 101 G N -0.344 108.358 108.800 -0.164 0.000 2.525 101 G HA2 0.319 4.279 3.960 -0.000 0.000 0.276 101 G HA3 0.319 4.279 3.960 -0.000 0.000 0.276 101 G C 1.301 176.140 174.900 -0.102 0.000 1.388 101 G CA -0.035 44.978 45.100 -0.146 0.000 1.050 101 G HN 0.269 nan 8.290 nan 0.000 0.520 102 G N -1.450 107.295 108.800 -0.091 0.000 2.432 102 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 102 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 102 G C 1.701 176.596 174.900 -0.009 0.000 1.135 102 G CA 1.750 46.822 45.100 -0.046 0.000 0.767 102 G HN 0.570 nan 8.290 nan 0.000 0.550 103 T N 0.816 115.362 114.554 -0.012 0.000 2.737 103 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 103 T C 2.231 176.994 174.700 0.104 0.000 1.038 103 T CA 1.367 63.503 62.100 0.061 0.000 1.144 103 T CB -0.291 68.664 68.868 0.145 0.000 0.866 103 T HN 0.387 nan 8.240 nan 0.000 0.434 104 N N 0.577 119.286 118.700 0.016 0.000 2.120 104 N HA -0.111 4.628 4.740 -0.000 0.000 0.188 104 N C 1.860 177.482 175.510 0.188 0.000 1.024 104 N CA 1.702 54.795 53.050 0.072 0.000 0.852 104 N CB -0.373 38.063 38.487 -0.086 0.000 1.003 104 N HN 0.237 nan 8.380 nan 0.000 0.424 105 T N 0.532 115.150 114.554 0.108 0.000 2.708 105 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 105 T C 1.728 176.557 174.700 0.214 0.000 1.037 105 T CA 1.083 63.269 62.100 0.142 0.000 1.146 105 T CB -0.433 68.473 68.868 0.063 0.000 0.865 105 T HN 0.168 nan 8.240 nan 0.000 0.435 106 L N 1.139 122.457 121.223 0.159 0.000 2.131 106 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 106 L C 2.587 179.575 176.870 0.198 0.000 1.092 106 L CA 1.649 56.572 54.840 0.139 0.000 0.759 106 L CB -1.004 41.097 42.059 0.070 0.000 0.903 106 L HN 0.193 nan 8.230 nan 0.000 0.435 107 S N -1.116 114.764 115.700 0.300 0.000 2.353 107 S HA -0.288 4.181 4.470 -0.000 0.000 0.222 107 S C 1.893 176.745 174.600 0.420 0.000 1.035 107 S CA 1.672 60.111 58.200 0.400 0.000 1.025 107 S CB -0.739 62.861 63.200 0.667 0.000 0.902 107 S HN 0.697 nan 8.310 nan 0.000 0.440 108 W N 1.506 122.985 121.300 0.298 0.000 2.355 108 W HA -0.087 4.573 4.660 -0.001 0.000 0.309 108 W C 1.932 178.604 176.519 0.255 0.000 1.206 108 W CA 0.943 58.457 57.345 0.282 0.000 1.284 108 W CB -0.403 29.209 29.460 0.252 0.000 1.145 108 W HN 0.314 nan 8.180 nan 0.000 0.502 109 L N 0.405 121.841 121.223 0.354 0.000 2.017 109 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 109 L C 2.505 179.477 176.870 0.169 0.000 1.073 109 L CA 1.490 56.474 54.840 0.239 0.000 0.745 109 L CB -1.381 40.814 42.059 0.226 0.000 0.894 109 L HN 0.071 nan 8.230 nan 0.000 0.432 110 L N -0.631 120.666 121.223 0.124 0.000 2.027 110 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 110 L C 2.871 179.722 176.870 -0.032 0.000 1.074 110 L CA 1.169 56.050 54.840 0.069 0.000 0.745 110 L CB -0.750 41.290 42.059 -0.031 0.000 0.898 110 L HN 0.221 nan 8.230 nan 0.000 0.433 111 A N -0.411 122.328 122.820 -0.134 0.000 1.865 111 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 111 A C 2.032 179.314 177.584 -0.504 0.000 1.191 111 A CA 1.829 53.641 52.037 -0.375 0.000 0.623 111 A CB -0.910 17.775 19.000 -0.524 0.000 0.826 111 A HN 0.384 nan 8.150 nan 0.000 0.444 112 Y N -0.631 119.489 120.300 -0.301 0.000 2.365 112 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 112 Y C 2.623 178.419 175.900 -0.173 0.000 1.119 112 Y CA 1.199 59.126 58.100 -0.288 0.000 1.203 112 Y CB -0.160 38.064 38.460 -0.393 0.000 1.026 112 Y HN 0.204 nan 8.280 nan 0.000 0.549 113 R N -0.724 119.782 120.500 0.011 0.000 2.092 113 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 113 R C 1.965 178.227 176.300 -0.063 0.000 1.119 113 R CA 1.526 57.603 56.100 -0.038 0.000 0.970 113 R CB -0.495 29.771 30.300 -0.058 0.000 0.864 113 R HN 0.195 nan 8.270 nan 0.000 0.440 114 V N 0.918 120.809 119.914 -0.038 0.000 2.535 114 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 114 V C 2.165 178.225 176.094 -0.057 0.000 1.045 114 V CA 1.163 63.447 62.300 -0.026 0.000 1.058 114 V CB -0.282 31.544 31.823 0.003 0.000 0.689 114 V HN 0.229 nan 8.190 nan 0.000 0.461 115 I N 0.962 121.449 120.570 -0.138 0.000 2.208 115 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 115 I C 2.460 178.557 176.117 -0.032 0.000 1.097 115 I CA 1.970 63.186 61.300 -0.139 0.000 1.363 115 I CB -0.435 37.389 38.000 -0.293 0.000 1.051 115 I HN 0.377 nan 8.210 nan 0.000 0.413 116 N N 0.874 119.558 118.700 -0.027 0.000 2.120 116 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 116 N C 1.454 176.969 175.510 0.007 0.000 1.024 116 N CA 1.498 54.540 53.050 -0.013 0.000 0.852 116 N CB -0.125 38.335 38.487 -0.044 0.000 1.003 116 N HN 0.228 nan 8.380 nan 0.000 0.424 117 D N -0.296 120.105 120.400 0.000 0.000 2.104 117 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 117 D C 2.069 178.411 176.300 0.069 0.000 0.994 117 D CA 1.036 55.058 54.000 0.037 0.000 0.830 117 D CB -0.720 40.094 40.800 0.025 0.000 0.959 117 D HN 0.337 nan 8.370 nan 0.000 0.452 118 C N 1.139 120.470 119.300 0.051 0.000 2.413 118 C HA -0.110 4.349 4.460 -0.000 0.000 0.276 118 C C 2.412 177.433 174.990 0.051 0.000 1.236 118 C CA 0.389 59.441 59.018 0.056 0.000 1.735 118 C CB -1.108 26.660 27.740 0.046 0.000 2.031 118 C HN 0.349 nan 8.230 nan 0.000 0.474 119 N N 0.870 119.598 118.700 0.047 0.000 2.188 119 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 119 N C 1.918 177.438 175.510 0.016 0.000 1.018 119 N CA 1.652 54.726 53.050 0.040 0.000 0.858 119 N CB -0.784 37.737 38.487 0.056 0.000 0.989 119 N HN 0.633 nan 8.380 nan 0.000 0.426 120 G N 0.766 109.592 108.800 0.043 0.000 2.418 120 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 120 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 120 G C 1.720 176.601 174.900 -0.031 0.000 1.158 120 G CA 0.683 45.812 45.100 0.047 0.000 0.771 120 G HN 0.181 nan 8.290 nan 0.000 0.545 121 V N 0.974 120.939 119.914 0.085 0.000 2.295 121 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 121 V C 2.915 178.976 176.094 -0.055 0.000 1.049 121 V CA 1.540 63.875 62.300 0.058 0.000 1.024 121 V CB -0.458 31.434 31.823 0.115 0.000 0.648 121 V HN 0.344 nan 8.190 nan 0.000 0.447 122 L N -0.165 121.039 121.223 -0.032 0.000 2.131 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 122 L C 2.164 178.985 176.870 -0.081 0.000 1.092 122 L CA 1.332 56.147 54.840 -0.042 0.000 0.759 122 L CB -0.640 41.413 42.059 -0.009 0.000 0.903 122 L HN 0.352 nan 8.230 nan 0.000 0.435 123 D N -0.544 119.786 120.400 -0.118 0.000 2.312 123 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 123 D C 1.609 177.780 176.300 -0.215 0.000 0.964 123 D CA 0.858 54.772 54.000 -0.144 0.000 0.877 123 D CB 0.020 40.736 40.800 -0.141 0.000 0.924 123 D HN 0.354 nan 8.370 nan 0.000 0.515 124 N N -0.273 118.237 118.700 -0.315 0.000 2.210 124 N HA 0.025 4.765 4.740 -0.000 0.000 0.203 124 N C 1.473 176.854 175.510 -0.216 0.000 1.175 124 N CA -0.137 52.678 53.050 -0.391 0.000 0.894 124 N CB 1.083 39.005 38.487 -0.942 0.000 1.041 124 N HN 0.056 nan 8.380 nan 0.000 0.506 125 I N 2.271 122.756 120.570 -0.142 0.000 2.394 125 I HA -0.148 4.021 4.170 -0.000 0.000 0.251 125 I C 1.323 177.408 176.117 -0.053 0.000 1.136 125 I CA 1.506 62.767 61.300 -0.066 0.000 1.425 125 I CB -0.120 37.855 38.000 -0.042 0.000 1.079 125 I HN -0.063 nan 8.210 nan 0.000 0.425 126 D N 0.696 121.059 120.400 -0.061 0.000 2.219 126 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 126 D C 1.962 178.238 176.300 -0.040 0.000 0.970 126 D CA 1.278 55.251 54.000 -0.045 0.000 0.851 126 D CB -0.021 40.752 40.800 -0.043 0.000 0.943 126 D HN 0.480 nan 8.370 nan 0.000 0.488 127 A N 0.257 123.047 122.820 -0.050 0.000 2.275 127 A HA 0.429 4.749 4.320 -0.000 0.000 0.212 127 A C 1.135 178.708 177.584 -0.019 0.000 1.201 127 A CA 0.120 52.135 52.037 -0.036 0.000 0.843 127 A CB 0.038 19.009 19.000 -0.048 0.000 0.873 127 A HN 0.130 nan 8.150 nan 0.000 0.492 128 A N 0.759 123.570 122.820 -0.014 0.000 2.454 128 A HA 0.382 4.702 4.320 -0.000 0.000 0.260 128 A C 0.310 177.901 177.584 0.012 0.000 1.106 128 A CA -0.263 51.782 52.037 0.014 0.000 0.780 128 A CB -0.117 18.899 19.000 0.026 0.000 1.044 128 A HN 0.538 nan 8.150 nan 0.000 0.498 129 E N 1.993 122.205 120.200 0.020 0.000 2.376 129 E HA 0.424 4.773 4.350 -0.000 0.000 0.266 129 E C 0.580 177.189 176.600 0.014 0.000 1.009 129 E CA 0.769 57.177 56.400 0.015 0.000 0.902 129 E CB 0.305 30.016 29.700 0.017 0.000 0.972 129 E HN 1.088 nan 8.360 nan 0.000 0.439 130 G N 2.464 111.269 108.800 0.008 0.000 2.350 130 G HA2 0.019 3.979 3.960 -0.000 0.000 0.276 130 G HA3 0.019 3.979 3.960 -0.000 0.000 0.276 130 G C -0.501 174.400 174.900 0.002 0.000 1.313 130 G CA -0.317 44.788 45.100 0.007 0.000 0.903 130 G HN 0.667 nan 8.290 nan 0.000 0.490 131 T N -1.885 112.669 114.554 0.000 0.000 2.904 131 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 131 T C 1.191 175.885 174.700 -0.010 0.000 1.018 131 T CA 0.593 62.691 62.100 -0.003 0.000 1.075 131 T CB 1.855 70.722 68.868 -0.000 0.000 0.986 131 T HN 0.693 nan 8.240 nan 0.000 0.523 132 Q N 1.664 121.457 119.800 -0.011 0.000 2.119 132 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 132 Q C 2.343 178.328 176.000 -0.024 0.000 0.972 132 Q CA 2.060 57.853 55.803 -0.017 0.000 0.847 132 Q CB -1.048 27.681 28.738 -0.014 0.000 0.903 132 Q HN 0.943 nan 8.270 nan 0.000 0.433 133 A N 0.636 123.444 122.820 -0.020 0.000 1.873 133 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 133 A C 1.842 179.396 177.584 -0.050 0.000 1.193 133 A CA 2.005 54.025 52.037 -0.027 0.000 0.629 133 A CB -0.892 18.102 19.000 -0.009 0.000 0.826 133 A HN 0.465 nan 8.150 nan 0.000 0.447 134 D N -0.821 119.556 120.400 -0.038 0.000 2.117 134 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 134 D C 2.217 178.481 176.300 -0.060 0.000 0.982 134 D CA 1.015 54.983 54.000 -0.052 0.000 0.828 134 D CB -0.361 40.425 40.800 -0.023 0.000 0.967 134 D HN 0.441 nan 8.370 nan 0.000 0.464 135 R N 0.465 120.940 120.500 -0.042 0.000 2.083 135 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 135 R C 1.950 178.215 176.300 -0.059 0.000 1.137 135 R CA 1.043 57.118 56.100 -0.041 0.000 0.951 135 R CB -0.183 30.099 30.300 -0.030 0.000 0.851 135 R HN 0.162 nan 8.270 nan 0.000 0.434 136 N N 0.396 119.058 118.700 -0.064 0.000 2.084 136 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 136 N C 1.729 177.172 175.510 -0.112 0.000 1.030 136 N CA 0.964 53.970 53.050 -0.074 0.000 0.849 136 N CB -0.349 38.100 38.487 -0.064 0.000 1.012 136 N HN 0.149 nan 8.380 nan 0.000 0.423 137 R N 1.222 121.627 120.500 -0.160 0.000 2.075 137 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 137 R C 2.094 178.247 176.300 -0.244 0.000 1.126 137 R CA 0.769 56.704 56.100 -0.274 0.000 0.963 137 R CB -0.516 29.522 30.300 -0.436 0.000 0.858 137 R HN 0.253 nan 8.270 nan 0.000 0.435 138 I N 1.000 121.469 120.570 -0.168 0.000 2.226 138 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 138 I C 2.702 178.774 176.117 -0.075 0.000 1.100 138 I CA 1.357 62.593 61.300 -0.108 0.000 1.374 138 I CB -0.328 37.638 38.000 -0.056 0.000 1.057 138 I HN 0.194 nan 8.210 nan 0.000 0.413 139 K N 1.218 121.577 120.400 -0.069 0.000 2.063 139 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 139 K C 2.132 178.697 176.600 -0.058 0.000 1.048 139 K CA 1.734 57.990 56.287 -0.051 0.000 0.928 139 K CB -0.413 32.057 32.500 -0.049 0.000 0.713 139 K HN 0.381 nan 8.250 nan 0.000 0.442 140 G N 0.587 109.335 108.800 -0.086 0.000 2.418 140 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 140 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 140 G C 1.312 176.156 174.900 -0.094 0.000 1.158 140 G CA 0.674 45.719 45.100 -0.093 0.000 0.771 140 G HN 0.422 nan 8.290 nan 0.000 0.545 141 Q N 0.100 119.832 119.800 -0.112 0.000 2.079 141 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 141 Q C 3.017 178.996 176.000 -0.035 0.000 0.974 141 Q CA 1.153 56.898 55.803 -0.096 0.000 0.840 141 Q CB -0.238 28.431 28.738 -0.115 0.000 0.898 141 Q HN 0.481 nan 8.270 nan 0.000 0.430 142 A N 0.792 123.603 122.820 -0.016 0.000 1.902 142 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 142 A C 2.048 179.648 177.584 0.027 0.000 1.181 142 A CA 1.078 53.127 52.037 0.021 0.000 0.623 142 A CB -0.629 18.384 19.000 0.022 0.000 0.818 142 A HN 0.283 nan 8.150 nan 0.000 0.443 143 L N -0.876 120.352 121.223 0.007 0.000 2.056 143 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 143 L C 3.088 179.974 176.870 0.026 0.000 1.078 143 L CA 1.011 55.863 54.840 0.019 0.000 0.749 143 L CB -0.470 41.587 42.059 -0.003 0.000 0.901 143 L HN 0.440 nan 8.230 nan 0.000 0.433 144 A N -0.204 122.612 122.820 -0.007 0.000 1.898 144 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 144 A C 2.179 179.798 177.584 0.059 0.000 1.181 144 A CA 1.500 53.524 52.037 -0.020 0.000 0.620 144 A CB -0.651 18.282 19.000 -0.112 0.000 0.819 144 A HN 0.302 nan 8.150 nan 0.000 0.442 145 L N -0.099 121.175 121.223 0.085 0.000 2.046 145 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 145 L C 2.430 179.405 176.870 0.176 0.000 1.077 145 L CA 2.330 57.287 54.840 0.195 0.000 0.747 145 L CB -0.678 41.501 42.059 0.201 0.000 0.896 145 L HN 0.471 nan 8.230 nan 0.000 0.432 146 R N -0.782 119.776 120.500 0.097 0.000 2.073 146 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 146 R C 2.184 178.538 176.300 0.090 0.000 1.134 146 R CA 1.460 57.585 56.100 0.041 0.000 0.952 146 R CB -0.815 29.535 30.300 0.083 0.000 0.850 146 R HN 0.537 nan 8.270 nan 0.000 0.433 147 G N 0.202 109.095 108.800 0.155 0.000 2.440 147 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 147 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 147 G C 1.253 176.262 174.900 0.181 0.000 1.154 147 G CA 0.692 45.899 45.100 0.179 0.000 0.767 147 G HN 0.427 nan 8.290 nan 0.000 0.552 148 F N 1.152 121.134 119.950 0.055 0.000 2.161 148 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 148 F C 2.345 178.165 175.800 0.033 0.000 1.089 148 F CA 1.200 59.252 58.000 0.087 0.000 1.282 148 F CB -0.110 39.001 39.000 0.186 0.000 1.010 148 F HN 0.065 nan 8.300 nan 0.000 0.485 149 L N -1.457 119.712 121.223 -0.090 0.000 2.131 149 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 149 L C 2.209 178.855 176.870 -0.374 0.000 1.087 149 L CA 0.801 55.449 54.840 -0.320 0.000 0.767 149 L CB -0.885 40.959 42.059 -0.358 0.000 0.917 149 L HN 0.093 nan 8.230 nan 0.000 0.441 150 Y N -0.449 119.755 120.300 -0.161 0.000 2.293 150 Y HA -0.223 4.327 4.550 -0.000 0.000 0.291 150 Y C 2.249 178.029 175.900 -0.199 0.000 1.137 150 Y CA 0.871 58.857 58.100 -0.191 0.000 1.202 150 Y CB -0.391 37.986 38.460 -0.139 0.000 0.990 150 Y HN 0.075 nan 8.280 nan 0.000 0.537 151 L N -0.492 120.719 121.223 -0.020 0.000 2.046 151 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 151 L C 2.377 179.196 176.870 -0.085 0.000 1.077 151 L CA 2.062 56.880 54.840 -0.037 0.000 0.747 151 L CB -0.974 41.106 42.059 0.035 0.000 0.896 151 L HN 0.292 nan 8.230 nan 0.000 0.432 152 H N -0.671 118.236 119.070 -0.271 0.000 2.319 152 H HA -0.185 4.370 4.556 -0.000 0.000 0.299 152 H C 2.052 177.302 175.328 -0.130 0.000 1.092 152 H CA 2.568 58.483 56.048 -0.222 0.000 1.302 152 H CB -0.307 29.294 29.762 -0.269 0.000 1.373 152 H HN 0.396 nan 8.280 nan 0.000 0.497 153 L N -0.376 120.684 121.223 -0.272 0.000 2.017 153 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 153 L C 2.907 179.672 176.870 -0.176 0.000 1.073 153 L CA 1.151 55.812 54.840 -0.300 0.000 0.745 153 L CB -0.742 41.116 42.059 -0.335 0.000 0.894 153 L HN 0.451 nan 8.230 nan 0.000 0.432 154 A N -0.003 122.644 122.820 -0.289 0.000 1.933 154 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 154 A C 2.466 179.817 177.584 -0.389 0.000 1.175 154 A CA 2.080 53.806 52.037 -0.519 0.000 0.628 154 A CB -0.657 17.614 19.000 -1.215 0.000 0.814 154 A HN 0.533 nan 8.150 nan 0.000 0.444 155 S N -1.488 114.076 115.700 -0.227 0.000 2.496 155 S HA -0.056 4.413 4.470 -0.000 0.000 0.224 155 S C 1.466 176.029 174.600 -0.062 0.000 0.996 155 S CA 0.880 59.078 58.200 -0.003 0.000 0.927 155 S CB -0.909 62.387 63.200 0.159 0.000 0.774 155 S HN 1.171 nan 8.310 nan 0.000 0.524 156 C N -2.166 117.044 119.300 -0.150 0.000 3.642 156 C HA 0.570 5.029 4.460 -0.000 0.000 0.305 156 C C 1.003 175.892 174.990 -0.169 0.000 1.492 156 C CA -0.844 58.058 59.018 -0.192 0.000 1.809 156 C CB -1.648 25.807 27.740 -0.475 0.000 2.639 156 C HN 0.370 nan 8.230 nan 0.000 0.672 157 Y N 2.166 122.391 120.300 -0.125 0.000 2.458 157 Y HA 0.428 4.978 4.550 -0.000 0.000 0.256 157 Y C 0.962 176.827 175.900 -0.058 0.000 1.159 157 Y CA 0.166 58.253 58.100 -0.022 0.000 1.261 157 Y CB 0.201 38.687 38.460 0.043 0.000 1.119 157 Y HN 0.331 nan 8.280 nan 0.000 0.524 158 S N -1.155 114.546 115.700 0.002 0.000 2.579 158 S HA 0.460 4.930 4.470 -0.000 0.000 0.272 158 S C -0.940 173.606 174.600 -0.091 0.000 1.141 158 S CA -0.887 57.269 58.200 -0.074 0.000 0.843 158 S CB 1.206 64.429 63.200 0.038 0.000 1.122 158 S HN -0.078 nan 8.310 nan 0.000 0.468 159 F N 2.063 122.076 119.950 0.106 0.000 2.480 159 F HA 0.490 5.017 4.527 -0.000 0.000 0.319 159 F C 1.408 177.269 175.800 0.102 0.000 1.230 159 F CA -0.440 57.617 58.000 0.095 0.000 1.285 159 F CB 0.073 39.117 39.000 0.073 0.000 1.208 159 F HN 0.709 nan 8.300 nan 0.000 0.579 160 A N 1.679 124.688 122.820 0.316 0.000 2.586 160 A HA -0.021 4.299 4.320 -0.000 0.000 0.231 160 A C 1.526 179.215 177.584 0.177 0.000 1.055 160 A CA -0.149 52.007 52.037 0.198 0.000 0.756 160 A CB -0.470 18.610 19.000 0.134 0.000 0.988 160 A HN 0.954 nan 8.150 nan 0.000 0.509 161 I N 0.162 120.817 120.570 0.141 0.000 2.423 161 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 161 I C 1.528 177.680 176.117 0.059 0.000 1.151 161 I CA 2.140 63.499 61.300 0.098 0.000 1.421 161 I CB -0.085 37.914 38.000 -0.002 0.000 1.079 161 I HN 0.871 nan 8.210 nan 0.000 0.431 162 D N -0.071 120.363 120.400 0.056 0.000 2.339 162 D HA -0.144 4.495 4.640 -0.000 0.000 0.217 162 D C 1.785 178.127 176.300 0.071 0.000 1.050 162 D CA 0.166 54.201 54.000 0.059 0.000 0.856 162 D CB -0.195 40.647 40.800 0.069 0.000 0.922 162 D HN 0.258 nan 8.370 nan 0.000 0.518 163 K N 0.585 121.037 120.400 0.087 0.000 2.021 163 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 163 K C -0.399 176.249 176.600 0.078 0.000 1.047 163 K CA 0.930 57.262 56.287 0.075 0.000 0.943 163 K CB 0.148 32.703 32.500 0.092 0.000 0.725 163 K HN 0.095 nan 8.250 nan 0.000 0.439 164 D N -0.273 120.192 120.400 0.107 0.000 2.354 164 D HA 0.173 4.813 4.640 -0.000 0.000 0.230 164 D C -2.219 174.131 176.300 0.083 0.000 1.361 164 D CA -1.491 52.563 54.000 0.090 0.000 0.992 164 D CB 1.734 42.593 40.800 0.097 0.000 1.409 164 D HN -0.083 nan 8.370 nan 0.000 0.573 165 P HA 0.014 nan 4.420 nan 0.000 0.226 165 P C 0.214 177.523 177.300 0.015 0.000 1.153 165 P CA 0.662 63.790 63.100 0.047 0.000 0.777 165 P CB 0.559 32.279 31.700 0.033 0.000 0.794 166 D N -0.641 119.767 120.400 0.014 0.000 2.363 166 D HA 0.184 4.824 4.640 -0.000 0.000 0.214 166 D C 0.871 177.120 176.300 -0.085 0.000 1.093 166 D CA -0.062 53.918 54.000 -0.032 0.000 0.837 166 D CB 0.072 40.914 40.800 0.070 0.000 0.948 166 D HN 0.083 nan 8.370 nan 0.000 0.507 167 A N 0.751 123.563 122.820 -0.013 0.000 2.466 167 A HA 0.157 4.477 4.320 -0.000 0.000 0.238 167 A C 0.649 178.211 177.584 -0.038 0.000 1.074 167 A CA -0.211 51.843 52.037 0.029 0.000 0.774 167 A CB 0.589 19.645 19.000 0.094 0.000 1.015 167 A HN 0.071 nan 8.150 nan 0.000 0.498 168 V N 1.787 121.745 119.914 0.072 0.000 2.763 168 V HA 0.170 4.290 4.120 -0.000 0.000 0.306 168 V C 0.910 177.062 176.094 0.097 0.000 1.059 168 V CA 0.894 63.267 62.300 0.120 0.000 1.138 168 V CB 0.758 32.753 31.823 0.287 0.000 0.940 168 V HN 1.207 nan 8.190 nan 0.000 0.489 169 C N 4.758 124.108 119.300 0.084 0.000 3.162 169 C HA 0.898 5.357 4.460 -0.000 0.000 0.220 169 C C 0.517 175.598 174.990 0.153 0.000 2.475 169 C CA 0.586 59.664 59.018 0.101 0.000 1.361 169 C CB 0.354 28.103 27.740 0.015 0.000 1.251 169 C HN 1.321 nan 8.230 nan 0.000 0.734 170 A N 0.852 123.739 122.820 0.111 0.000 2.597 170 A HA 0.713 5.032 4.320 -0.000 0.000 0.292 170 A C -3.118 174.528 177.584 0.103 0.000 1.057 170 A CA -0.684 51.466 52.037 0.188 0.000 0.674 170 A CB 0.401 19.485 19.000 0.140 0.000 1.278 170 A HN 0.324 nan 8.150 nan 0.000 0.416 171 P HA 0.497 nan 4.420 nan 0.000 0.275 171 P C -0.820 176.385 177.300 -0.157 0.000 1.228 171 P CA 0.187 63.206 63.100 -0.134 0.000 0.786 171 P CB 0.444 31.994 31.700 -0.250 0.000 0.927 172 I N 3.130 123.487 120.570 -0.354 0.000 2.362 172 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 172 I C -0.451 175.410 176.117 -0.428 0.000 0.994 172 I CA -0.716 60.401 61.300 -0.305 0.000 1.158 172 I CB 0.736 38.502 38.000 -0.390 0.000 1.315 172 I HN 0.264 nan 8.210 nan 0.000 0.451 173 Y N 3.132 123.571 120.300 0.232 0.000 2.364 173 Y HA 0.336 4.886 4.550 -0.000 0.000 0.340 173 Y C 1.063 177.057 175.900 0.157 0.000 0.975 173 Y CA -0.875 57.317 58.100 0.153 0.000 1.089 173 Y CB 1.958 40.508 38.460 0.150 0.000 1.192 173 Y HN 0.567 nan 8.280 nan 0.000 0.454 174 T N -2.577 112.106 114.554 0.216 0.000 3.091 174 T HA 0.480 4.830 4.350 -0.000 0.000 0.277 174 T C 0.139 174.902 174.700 0.105 0.000 0.996 174 T CA 0.195 62.378 62.100 0.139 0.000 0.897 174 T CB -0.106 68.798 68.868 0.061 0.000 1.109 174 T HN 0.659 nan 8.240 nan 0.000 0.534 175 Q N 0.426 120.299 119.800 0.122 0.000 2.413 175 Q HA 0.784 5.123 4.340 -0.000 0.000 0.276 175 Q C -0.163 175.870 176.000 0.055 0.000 1.099 175 Q CA -0.833 55.011 55.803 0.067 0.000 0.814 175 Q CB 1.607 30.377 28.738 0.054 0.000 1.379 175 Q HN 0.318 nan 8.270 nan 0.000 0.436 176 S N 1.500 117.210 115.700 0.016 0.000 2.560 176 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 176 S C 0.839 175.419 174.600 -0.034 0.000 1.327 176 S CA 0.987 59.185 58.200 -0.003 0.000 1.055 176 S CB -0.173 63.026 63.200 -0.002 0.000 0.868 176 S HN 2.180 nan 8.310 nan 0.000 0.506 180 T N 0.039 114.603 114.554 0.017 0.000 2.904 180 T HA 0.122 4.472 4.350 -0.000 0.000 0.267 180 T C 2.383 177.096 174.700 0.022 0.000 1.059 180 T CA 2.899 65.007 62.100 0.013 0.000 1.137 180 T CB -0.725 68.148 68.868 0.008 0.000 0.879 180 T HN 1.314 nan 8.240 nan 0.000 0.467 181 I N 1.071 121.660 120.570 0.031 0.000 2.361 181 I HA 0.228 4.397 4.170 -0.000 0.000 0.251 181 I C 2.753 178.914 176.117 0.073 0.000 1.133 181 I CA 1.915 63.239 61.300 0.041 0.000 1.413 181 I CB -1.713 36.310 38.000 0.037 0.000 1.073 181 I HN 0.468 nan 8.210 nan 0.000 0.424 182 A N 0.071 122.948 122.820 0.096 0.000 1.930 182 A HA 0.283 4.603 4.320 -0.000 0.000 0.215 182 A C 2.717 180.329 177.584 0.047 0.000 1.176 182 A CA 1.798 53.917 52.037 0.138 0.000 0.632 182 A CB -0.919 18.139 19.000 0.097 0.000 0.819 182 A HN 1.213 nan 8.150 nan 0.000 0.445 183 A N 0.794 123.623 122.820 0.014 0.000 1.855 183 A HA -0.011 4.308 4.320 -0.000 0.000 0.215 183 A C 1.293 178.876 177.584 -0.001 0.000 1.191 183 A CA 1.062 53.094 52.037 -0.007 0.000 0.613 183 A CB -0.712 18.282 19.000 -0.009 0.000 0.829 183 A HN 0.755 nan 8.150 nan 0.000 0.442 184 E N 0.045 120.250 120.200 0.007 0.000 2.408 184 E HA 0.391 4.741 4.350 -0.000 0.000 0.259 184 E C 0.502 177.114 176.600 0.021 0.000 1.110 184 E CA -0.389 56.016 56.400 0.008 0.000 0.929 184 E CB 0.320 30.023 29.700 0.006 0.000 0.971 184 E HN 0.263 nan 8.360 nan 0.000 0.438 185 G N 1.194 110.003 108.800 0.016 0.000 2.491 185 G HA2 0.088 4.048 3.960 -0.000 0.000 0.242 185 G HA3 0.088 4.048 3.960 -0.000 0.000 0.242 185 G C -0.672 174.253 174.900 0.042 0.000 1.266 185 G CA -0.569 44.549 45.100 0.031 0.000 0.844 185 G HN 0.521 nan 8.290 nan 0.000 0.571 186 K N 2.513 122.963 120.400 0.082 0.000 2.258 186 K HA 0.348 4.668 4.320 -0.000 0.000 0.284 186 K C -2.237 174.336 176.600 -0.044 0.000 1.051 186 K CA -1.550 54.748 56.287 0.018 0.000 0.923 186 K CB 1.031 33.526 32.500 -0.009 0.000 1.046 186 K HN 0.160 nan 8.250 nan 0.000 0.474 187 P HA -0.047 nan 4.420 nan 0.000 0.266 187 P C -1.153 176.119 177.300 -0.046 0.000 1.195 187 P CA -0.111 62.958 63.100 -0.052 0.000 0.768 187 P CB 0.860 32.539 31.700 -0.035 0.000 0.838 188 A N 3.147 125.950 122.820 -0.029 0.000 2.498 188 A HA 0.262 4.582 4.320 -0.000 0.000 0.239 188 A C 0.585 178.241 177.584 0.119 0.000 1.068 188 A CA 0.419 52.473 52.037 0.028 0.000 0.766 188 A CB -0.365 18.667 19.000 0.053 0.000 1.003 188 A HN 0.512 nan 8.150 nan 0.000 0.497 189 S N 0.197 115.934 115.700 0.062 0.000 2.669 189 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 189 S C 0.848 175.413 174.600 -0.057 0.000 1.225 189 S CA -0.103 58.132 58.200 0.059 0.000 0.991 189 S CB 1.012 64.184 63.200 -0.047 0.000 0.987 189 S HN 1.143 nan 8.310 nan 0.000 0.552 190 S N 0.022 115.562 115.700 -0.266 0.000 2.669 190 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 190 S C 1.162 175.673 174.600 -0.147 0.000 1.225 190 S CA -0.603 57.359 58.200 -0.396 0.000 0.991 190 S CB 0.919 63.794 63.200 -0.542 0.000 0.987 190 S HN 0.503 nan 8.310 nan 0.000 0.552 191 V N 1.677 121.543 119.914 -0.081 0.000 2.392 191 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 191 V C 2.609 178.757 176.094 0.090 0.000 1.059 191 V CA 2.829 65.132 62.300 0.006 0.000 1.051 191 V CB -1.315 30.559 31.823 0.084 0.000 0.658 191 V HN 1.104 nan 8.190 nan 0.000 0.455 192 S N -0.679 115.062 115.700 0.068 0.000 2.382 192 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 192 S C 1.798 176.431 174.600 0.056 0.000 1.027 192 S CA 1.658 59.914 58.200 0.093 0.000 0.991 192 S CB -0.628 62.593 63.200 0.036 0.000 0.823 192 S HN 0.784 nan 8.310 nan 0.000 0.469 193 E N 0.779 120.972 120.200 -0.013 0.000 2.106 193 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 193 E C 2.126 178.678 176.600 -0.080 0.000 0.984 193 E CA 1.182 57.556 56.400 -0.042 0.000 0.806 193 E CB -0.275 29.391 29.700 -0.056 0.000 0.750 193 E HN 0.419 nan 8.360 nan 0.000 0.458 194 V N 0.460 120.315 119.914 -0.098 0.000 2.379 194 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 194 V C 1.805 177.835 176.094 -0.108 0.000 1.044 194 V CA 1.529 63.729 62.300 -0.165 0.000 1.036 194 V CB -0.583 31.143 31.823 -0.163 0.000 0.664 194 V HN 0.241 nan 8.190 nan 0.000 0.453 195 Y N 0.984 121.267 120.300 -0.028 0.000 2.165 195 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 195 Y C 2.568 178.451 175.900 -0.029 0.000 1.155 195 Y CA 1.538 59.634 58.100 -0.007 0.000 1.164 195 Y CB -0.983 37.478 38.460 0.001 0.000 0.978 195 Y HN 0.196 nan 8.280 nan 0.000 0.513 196 A N -0.626 122.257 122.820 0.104 0.000 1.933 196 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 196 A C 2.140 179.718 177.584 -0.009 0.000 1.175 196 A CA 1.829 53.888 52.037 0.035 0.000 0.628 196 A CB -0.710 18.294 19.000 0.006 0.000 0.814 196 A HN 0.445 nan 8.150 nan 0.000 0.444 197 Q N 0.144 119.900 119.800 -0.074 0.000 2.050 197 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 197 Q C 2.281 178.246 176.000 -0.058 0.000 0.980 197 Q CA 2.243 57.956 55.803 -0.149 0.000 0.840 197 Q CB -0.579 27.918 28.738 -0.401 0.000 0.898 197 Q HN 0.558 nan 8.270 nan 0.000 0.424 198 S N -0.750 114.954 115.700 0.008 0.000 2.353 198 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 198 S C 1.889 176.531 174.600 0.069 0.000 1.035 198 S CA 1.494 59.752 58.200 0.097 0.000 1.025 198 S CB -0.420 62.858 63.200 0.130 0.000 0.902 198 S HN 0.495 nan 8.310 nan 0.000 0.440 199 I N 1.554 122.164 120.570 0.066 0.000 2.226 199 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 199 I C 2.501 178.624 176.117 0.010 0.000 1.100 199 I CA 1.532 62.855 61.300 0.038 0.000 1.374 199 I CB -0.525 37.508 38.000 0.054 0.000 1.057 199 I HN 0.386 nan 8.210 nan 0.000 0.413 200 N N 0.913 119.618 118.700 0.009 0.000 2.120 200 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 200 N C 1.473 176.979 175.510 -0.006 0.000 1.024 200 N CA 1.564 54.612 53.050 -0.002 0.000 0.852 200 N CB -0.027 38.454 38.487 -0.011 0.000 1.003 200 N HN 0.178 nan 8.380 nan 0.000 0.424 201 D N -0.020 120.384 120.400 0.006 0.000 2.104 201 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 201 D C 1.918 178.212 176.300 -0.009 0.000 0.994 201 D CA 0.838 54.847 54.000 0.016 0.000 0.830 201 D CB -0.304 40.535 40.800 0.066 0.000 0.959 201 D HN 0.322 nan 8.370 nan 0.000 0.452 202 L N 0.581 121.791 121.223 -0.022 0.000 2.156 202 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 202 L C 2.273 179.068 176.870 -0.124 0.000 1.095 202 L CA 0.969 55.764 54.840 -0.075 0.000 0.770 202 L CB -0.207 41.801 42.059 -0.086 0.000 0.914 202 L HN -0.001 nan 8.230 nan 0.000 0.439 203 E N -0.143 119.996 120.200 -0.101 0.000 2.107 203 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 203 E C 2.032 178.600 176.600 -0.053 0.000 0.982 203 E CA 0.851 57.196 56.400 -0.091 0.000 0.809 203 E CB 0.045 29.734 29.700 -0.018 0.000 0.756 203 E HN 0.499 nan 8.360 nan 0.000 0.459 204 E N 0.673 120.850 120.200 -0.038 0.000 2.077 204 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 204 E C 2.112 178.685 176.600 -0.045 0.000 0.989 204 E CA 0.851 57.232 56.400 -0.031 0.000 0.800 204 E CB -0.093 29.594 29.700 -0.021 0.000 0.746 204 E HN 0.200 nan 8.360 nan 0.000 0.452 205 A N 1.240 124.025 122.820 -0.058 0.000 1.908 205 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 205 A C 2.167 179.700 177.584 -0.085 0.000 1.181 205 A CA 1.087 53.078 52.037 -0.075 0.000 0.627 205 A CB -0.585 18.364 19.000 -0.085 0.000 0.818 205 A HN 0.223 nan 8.150 nan 0.000 0.445 206 L N 0.739 121.905 121.223 -0.095 0.000 2.079 206 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 206 L C 2.405 179.247 176.870 -0.048 0.000 1.081 206 L CA 2.713 57.501 54.840 -0.087 0.000 0.752 206 L CB -0.562 41.427 42.059 -0.117 0.000 0.896 206 L HN 0.681 nan 8.230 nan 0.000 0.433 207 E N -1.343 118.835 120.200 -0.036 0.000 2.216 207 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 207 E C 2.144 178.726 176.600 -0.031 0.000 0.988 207 E CA 0.997 57.384 56.400 -0.021 0.000 0.834 207 E CB -0.396 29.298 29.700 -0.009 0.000 0.772 207 E HN 0.505 nan 8.360 nan 0.000 0.479 208 L N 0.793 121.988 121.223 -0.047 0.000 2.209 208 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 208 L C 1.103 177.926 176.870 -0.078 0.000 1.094 208 L CA 0.302 55.107 54.840 -0.059 0.000 0.790 208 L CB 0.094 42.113 42.059 -0.067 0.000 0.932 208 L HN 0.095 nan 8.230 nan 0.000 0.447 209 I N 1.823 122.342 120.570 -0.085 0.000 2.322 209 I HA 0.164 4.333 4.170 -0.000 0.000 0.292 209 I C -2.042 174.056 176.117 -0.031 0.000 1.060 209 I CA -1.995 59.245 61.300 -0.100 0.000 1.309 209 I CB 0.596 38.526 38.000 -0.118 0.000 1.415 209 I HN -0.151 nan 8.210 nan 0.000 0.492 210 P HA 0.092 nan 4.420 nan 0.000 0.272 210 P C 0.257 177.592 177.300 0.058 0.000 1.223 210 P CA -0.187 62.929 63.100 0.027 0.000 0.784 210 P CB 0.730 32.451 31.700 0.035 0.000 0.923 211 E N 0.281 120.503 120.200 0.037 0.000 2.265 211 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 211 E C 1.301 177.921 176.600 0.034 0.000 0.996 211 E CA 1.655 58.074 56.400 0.032 0.000 0.832 211 E CB -0.402 29.309 29.700 0.019 0.000 0.756 211 E HN 0.622 nan 8.360 nan 0.000 0.491 212 T N -1.747 112.832 114.554 0.042 0.000 3.148 212 T HA -0.107 4.243 4.350 -0.000 0.000 0.253 212 T C 0.481 175.214 174.700 0.055 0.000 1.134 212 T CA -0.272 61.847 62.100 0.032 0.000 1.051 212 T CB -0.346 68.539 68.868 0.028 0.000 0.959 212 T HN 0.112 nan 8.240 nan 0.000 0.525 213 Y N 2.478 122.758 120.300 -0.034 0.000 2.465 213 Y HA 0.438 4.988 4.550 -0.000 0.000 0.331 213 Y C -0.629 175.243 175.900 -0.046 0.000 1.102 213 Y CA -1.390 56.686 58.100 -0.041 0.000 1.358 213 Y CB 0.549 38.979 38.460 -0.049 0.000 1.213 213 Y HN -0.048 nan 8.280 nan 0.000 0.525 214 V N 8.641 128.178 119.914 -0.628 0.000 2.318 214 V HA 0.331 4.451 4.120 -0.000 0.000 0.271 214 V C -0.092 175.454 176.094 -0.915 0.000 1.030 214 V CA -0.815 61.131 62.300 -0.590 0.000 0.844 214 V CB 0.344 32.000 31.823 -0.279 0.000 1.015 214 V HN 0.836 nan 8.190 nan 0.000 0.460 215 R N 2.404 122.380 120.500 -0.872 0.000 2.582 215 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 215 R C -0.086 176.040 176.300 -0.291 0.000 1.078 215 R CA -0.336 55.424 56.100 -0.567 0.000 1.127 215 R CB 0.614 30.727 30.300 -0.312 0.000 1.038 215 R HN 0.660 nan 8.270 nan 0.000 0.500 216 D N -0.255 120.033 120.400 -0.188 0.000 2.431 216 D HA 0.274 4.914 4.640 -0.000 0.000 0.213 216 D C -0.424 175.827 176.300 -0.081 0.000 1.130 216 D CA -0.348 53.582 54.000 -0.117 0.000 0.834 216 D CB 0.897 41.652 40.800 -0.075 0.000 0.985 216 D HN 0.664 nan 8.370 nan 0.000 0.504 217 A N -0.066 122.687 122.820 -0.113 0.000 2.604 217 A HA 0.438 4.758 4.320 -0.000 0.000 0.295 217 A C 0.366 177.904 177.584 -0.077 0.000 1.067 217 A CA -0.770 51.230 52.037 -0.061 0.000 0.683 217 A CB 1.370 20.378 19.000 0.014 0.000 1.281 217 A HN -0.146 nan 8.150 nan 0.000 0.407 218 K N 0.976 121.422 120.400 0.077 0.000 2.439 218 K HA -0.082 4.238 4.320 -0.000 0.000 0.197 218 K C 1.279 178.029 176.600 0.249 0.000 1.041 218 K CA 1.535 57.919 56.287 0.162 0.000 0.970 218 K CB -0.133 32.504 32.500 0.228 0.000 0.773 218 K HN 0.890 nan 8.250 nan 0.000 0.479 219 H N -0.717 118.406 119.070 0.089 0.000 2.551 219 H HA 0.159 4.715 4.556 -0.000 0.000 0.266 219 H C 0.089 175.292 175.328 -0.208 0.000 0.964 219 H CA -0.075 55.916 56.048 -0.095 0.000 1.180 219 H CB 0.172 29.834 29.762 -0.166 0.000 1.408 219 H HN -0.228 nan 8.280 nan 0.000 0.563 220 K N 1.756 121.833 120.400 -0.539 0.000 2.270 220 K HA 0.281 4.601 4.320 -0.000 0.000 0.276 220 K C 0.214 176.695 176.600 -0.197 0.000 1.023 220 K CA -0.473 55.572 56.287 -0.404 0.000 0.955 220 K CB 1.536 33.834 32.500 -0.336 0.000 0.975 220 K HN 0.199 nan 8.250 nan 0.000 0.471 221 I N 3.847 124.300 120.570 -0.195 0.000 2.325 221 I HA 0.008 4.178 4.170 -0.000 0.000 0.291 221 I C 0.655 176.729 176.117 -0.073 0.000 1.019 221 I CA -0.335 60.811 61.300 -0.257 0.000 1.302 221 I CB 0.759 38.583 38.000 -0.293 0.000 1.401 221 I HN 0.612 nan 8.210 nan 0.000 0.485 222 D N 4.008 124.367 120.400 -0.068 0.000 2.650 222 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 222 D C 0.559 176.841 176.300 -0.030 0.000 1.135 222 D CA -0.760 53.288 54.000 0.081 0.000 1.099 222 D CB 0.365 41.198 40.800 0.055 0.000 1.273 222 D HN 0.364 nan 8.370 nan 0.000 0.628 223 N N -0.460 118.250 118.700 0.016 0.000 2.069 223 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 223 N C 1.500 176.974 175.510 -0.060 0.000 1.031 223 N CA 1.962 54.996 53.050 -0.027 0.000 0.852 223 N CB 0.013 38.503 38.487 0.005 0.000 1.018 223 N HN 0.587 nan 8.380 nan 0.000 0.423 224 E N -0.424 119.745 120.200 -0.052 0.000 2.085 224 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 224 E C 1.773 178.310 176.600 -0.104 0.000 0.994 224 E CA 1.349 57.717 56.400 -0.052 0.000 0.801 224 E CB 0.013 29.697 29.700 -0.026 0.000 0.743 224 E HN 0.228 nan 8.360 nan 0.000 0.453 225 V N 0.638 120.441 119.914 -0.184 0.000 2.295 225 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 225 V C 2.478 178.361 176.094 -0.353 0.000 1.049 225 V CA 1.554 63.640 62.300 -0.356 0.000 1.024 225 V CB -0.414 31.031 31.823 -0.631 0.000 0.648 225 V HN 0.220 nan 8.190 nan 0.000 0.447 226 V N -0.197 119.550 119.914 -0.278 0.000 2.287 226 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 226 V C 2.346 178.317 176.094 -0.205 0.000 1.053 226 V CA 2.089 64.245 62.300 -0.239 0.000 1.027 226 V CB -0.620 31.087 31.823 -0.193 0.000 0.646 226 V HN 0.445 nan 8.190 nan 0.000 0.447 227 L N 0.322 121.455 121.223 -0.150 0.000 2.079 227 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 227 L C 2.602 179.437 176.870 -0.058 0.000 1.081 227 L CA 1.817 56.597 54.840 -0.100 0.000 0.752 227 L CB -1.079 40.974 42.059 -0.010 0.000 0.896 227 L HN 0.488 nan 8.230 nan 0.000 0.433 228 G N 0.160 108.925 108.800 -0.059 0.000 2.404 228 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 228 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 228 G C 1.552 176.452 174.900 0.000 0.000 1.174 228 G CA 0.588 45.687 45.100 -0.002 0.000 0.780 228 G HN 0.298 nan 8.290 nan 0.000 0.537 229 I N 0.346 120.876 120.570 -0.067 0.000 2.286 229 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 229 I C 2.674 178.782 176.117 -0.015 0.000 1.115 229 I CA 0.447 61.748 61.300 0.002 0.000 1.392 229 I CB -0.199 37.785 38.000 -0.027 0.000 1.065 229 I HN 0.098 nan 8.210 nan 0.000 0.418 230 L N 0.036 121.200 121.223 -0.098 0.000 2.042 230 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 230 L C 2.737 179.601 176.870 -0.011 0.000 1.076 230 L CA 1.383 56.136 54.840 -0.146 0.000 0.749 230 L CB -0.343 41.430 42.059 -0.476 0.000 0.893 230 L HN 0.228 nan 8.230 nan 0.000 0.432 231 S N -0.761 114.965 115.700 0.044 0.000 2.359 231 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 231 S C 1.991 176.625 174.600 0.057 0.000 1.035 231 S CA 1.442 59.713 58.200 0.119 0.000 1.018 231 S CB -0.301 62.970 63.200 0.117 0.000 0.876 231 S HN 0.350 nan 8.310 nan 0.000 0.448 232 R N 1.129 121.623 120.500 -0.012 0.000 2.070 232 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 232 R C 2.440 178.523 176.300 -0.361 0.000 1.137 232 R CA 1.440 57.418 56.100 -0.204 0.000 0.945 232 R CB -0.562 29.650 30.300 -0.146 0.000 0.845 232 R HN 0.379 nan 8.270 nan 0.000 0.430 233 A N 0.359 123.095 122.820 -0.141 0.000 1.908 233 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 233 A C 2.497 180.084 177.584 0.005 0.000 1.181 233 A CA 1.678 53.710 52.037 -0.008 0.000 0.627 233 A CB -0.921 18.128 19.000 0.082 0.000 0.818 233 A HN 0.614 nan 8.150 nan 0.000 0.445 234 C N -1.502 117.804 119.300 0.010 0.000 2.440 234 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 234 C C 2.527 177.485 174.990 -0.054 0.000 1.295 234 C CA 0.932 59.947 59.018 -0.004 0.000 1.738 234 C CB -1.445 26.358 27.740 0.105 0.000 1.987 234 C HN 0.683 nan 8.230 nan 0.000 0.492 235 L N 0.137 121.394 121.223 0.057 0.000 1.989 235 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 235 L C 2.423 179.412 176.870 0.198 0.000 1.071 235 L CA 2.152 57.118 54.840 0.211 0.000 0.749 235 L CB -0.866 41.400 42.059 0.343 0.000 0.890 235 L HN 0.306 nan 8.230 nan 0.000 0.431 236 Y N -0.202 120.094 120.300 -0.008 0.000 2.274 236 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 236 Y C 2.519 178.084 175.900 -0.558 0.000 1.145 236 Y CA 0.492 58.536 58.100 -0.092 0.000 1.203 236 Y CB -1.488 37.057 38.460 0.141 0.000 0.984 236 Y HN 0.325 nan 8.280 nan 0.000 0.533 237 A N -0.078 122.383 122.820 -0.599 0.000 2.235 237 A HA 0.038 4.358 4.320 -0.000 0.000 0.208 237 A C 1.165 178.372 177.584 -0.627 0.000 1.172 237 A CA 0.306 51.843 52.037 -0.834 0.000 0.786 237 A CB -0.570 18.093 19.000 -0.560 0.000 0.804 237 A HN 0.463 nan 8.150 nan 0.000 0.479 238 R N -1.299 118.726 120.500 -0.792 0.000 3.776 238 R HA -0.162 4.177 4.340 -0.000 0.000 0.312 238 R C -0.762 174.655 176.300 -1.472 0.000 1.181 238 R CA 1.017 56.191 56.100 -1.544 0.000 0.836 238 R CB -2.390 27.363 30.300 -0.913 0.000 1.324 238 R HN 0.732 nan 8.270 nan 0.000 0.501 239 Q N 0.067 119.361 119.800 -0.843 0.000 2.810 239 Q HA 0.047 4.387 4.340 -0.000 0.000 0.236 239 Q C 0.392 176.235 176.000 -0.261 0.000 1.278 239 Q CA -0.234 55.289 55.803 -0.466 0.000 1.065 239 Q CB 0.063 28.666 28.738 -0.225 0.000 1.364 239 Q HN 0.369 nan 8.270 nan 0.000 0.570 240 W N 0.799 122.091 121.300 -0.013 0.000 2.355 240 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 240 W C 1.990 178.514 176.519 0.008 0.000 1.206 240 W CA 0.514 57.867 57.345 0.013 0.000 1.284 240 W CB 0.132 29.612 29.460 0.033 0.000 1.145 240 W HN 0.482 nan 8.180 nan 0.000 0.502 241 E N 1.242 121.554 120.200 0.185 0.000 2.058 241 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 241 E C 1.885 178.475 176.600 -0.018 0.000 0.997 241 E CA 1.669 58.113 56.400 0.073 0.000 0.801 241 E CB -0.168 29.553 29.700 0.035 0.000 0.746 241 E HN 0.115 nan 8.360 nan 0.000 0.450 242 K N -0.440 119.934 120.400 -0.043 0.000 2.057 242 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 242 K C 2.155 178.725 176.600 -0.050 0.000 1.049 242 K CA 1.038 57.241 56.287 -0.140 0.000 0.931 242 K CB -0.200 32.305 32.500 0.008 0.000 0.714 242 K HN 0.171 nan 8.250 nan 0.000 0.440 243 A N 2.090 124.969 122.820 0.098 0.000 1.902 243 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 243 A C 2.073 179.735 177.584 0.131 0.000 1.181 243 A CA 1.841 53.981 52.037 0.172 0.000 0.623 243 A CB -0.423 18.715 19.000 0.229 0.000 0.818 243 A HN 0.281 nan 8.150 nan 0.000 0.443 244 K N -0.916 119.544 120.400 0.099 0.000 2.026 244 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 244 K C 1.988 178.582 176.600 -0.011 0.000 1.048 244 K CA 1.949 58.269 56.287 0.055 0.000 0.929 244 K CB -0.453 32.081 32.500 0.057 0.000 0.713 244 K HN 0.393 nan 8.250 nan 0.000 0.439 245 T N 0.318 114.807 114.554 -0.108 0.000 2.708 245 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 245 T C 1.563 176.169 174.700 -0.156 0.000 1.037 245 T CA 1.606 63.581 62.100 -0.209 0.000 1.146 245 T CB -0.363 68.255 68.868 -0.418 0.000 0.865 245 T HN 0.266 nan 8.240 nan 0.000 0.435 246 Y N 1.794 122.106 120.300 0.020 0.000 2.263 246 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 246 Y C 3.005 178.910 175.900 0.008 0.000 1.130 246 Y CA 0.705 58.811 58.100 0.010 0.000 1.179 246 Y CB -0.902 37.564 38.460 0.009 0.000 0.998 246 Y HN 0.281 nan 8.280 nan 0.000 0.532 247 S N -0.663 115.127 115.700 0.150 0.000 2.387 247 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 247 S C 1.601 176.217 174.600 0.025 0.000 1.026 247 S CA 1.225 59.474 58.200 0.083 0.000 0.972 247 S CB -0.428 62.820 63.200 0.080 0.000 0.814 247 S HN 0.292 nan 8.310 nan 0.000 0.477 248 D N 2.057 122.466 120.400 0.015 0.000 2.104 248 D HA -0.062 4.577 4.640 -0.000 0.000 0.194 248 D C 1.993 178.293 176.300 0.000 0.000 0.994 248 D CA 1.296 55.290 54.000 -0.011 0.000 0.830 248 D CB -0.263 40.529 40.800 -0.014 0.000 0.959 248 D HN 0.498 nan 8.370 nan 0.000 0.452 249 K N 0.204 120.621 120.400 0.028 0.000 2.063 249 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 249 K C 2.280 178.900 176.600 0.034 0.000 1.048 249 K CA 0.513 56.824 56.287 0.040 0.000 0.928 249 K CB -0.265 32.284 32.500 0.082 0.000 0.713 249 K HN 0.126 nan 8.250 nan 0.000 0.442 250 L N 1.139 122.386 121.223 0.041 0.000 2.017 250 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 250 L C 2.075 178.950 176.870 0.008 0.000 1.073 250 L CA 1.315 56.172 54.840 0.029 0.000 0.745 250 L CB -0.117 41.965 42.059 0.039 0.000 0.894 250 L HN 0.185 nan 8.230 nan 0.000 0.432 251 L N -0.513 120.692 121.223 -0.031 0.000 2.201 251 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 251 L C 2.699 179.548 176.870 -0.034 0.000 1.105 251 L CA 0.789 55.581 54.840 -0.080 0.000 0.775 251 L CB -0.711 41.225 42.059 -0.205 0.000 0.913 251 L HN 0.330 nan 8.230 nan 0.000 0.440 252 A N 0.026 122.837 122.820 -0.015 0.000 2.015 252 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 252 A C 2.283 179.877 177.584 0.016 0.000 1.163 252 A CA 1.422 53.460 52.037 0.002 0.000 0.646 252 A CB -0.165 18.838 19.000 0.005 0.000 0.806 252 A HN 0.345 nan 8.150 nan 0.000 0.448 253 K N -1.553 118.859 120.400 0.020 0.000 2.308 253 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 253 K C -0.517 176.108 176.600 0.042 0.000 1.049 253 K CA 0.719 57.022 56.287 0.027 0.000 0.991 253 K CB 0.440 32.953 32.500 0.022 0.000 0.836 253 K HN 0.332 nan 8.250 nan 0.000 0.500 254 D N 0.212 120.645 120.400 0.055 0.000 2.354 254 D HA 0.034 4.674 4.640 -0.000 0.000 0.230 254 D C -1.215 175.161 176.300 0.126 0.000 1.361 254 D CA -0.423 53.635 54.000 0.097 0.000 0.992 254 D CB 0.298 41.155 40.800 0.095 0.000 1.409 254 D HN 0.224 nan 8.370 nan 0.000 0.573 255 N N 2.650 121.454 118.700 0.174 0.000 2.291 255 N HA 0.050 4.789 4.740 -0.000 0.000 0.244 255 N C -0.428 175.310 175.510 0.379 0.000 1.216 255 N CA -0.615 52.571 53.050 0.226 0.000 0.879 255 N CB 0.239 38.802 38.487 0.127 0.000 1.167 255 N HN 0.143 nan 8.380 nan 0.000 0.515 256 Y N 1.956 122.383 120.300 0.212 0.000 2.620 256 Y HA 0.213 4.763 4.550 -0.000 0.000 0.330 256 Y C -0.310 175.716 175.900 0.210 0.000 1.186 256 Y CA 0.271 58.480 58.100 0.183 0.000 1.467 256 Y CB 0.445 38.987 38.460 0.138 0.000 1.262 256 Y HN 0.072 nan 8.280 nan 0.000 0.550 260 E N 0.561 120.624 120.200 -0.228 0.000 2.058 260 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 260 E C 2.042 178.467 176.600 -0.293 0.000 0.997 260 E CA 1.928 57.895 56.400 -0.720 0.000 0.801 260 E CB -0.319 28.844 29.700 -0.895 0.000 0.746 260 E HN 0.582 nan 8.360 nan 0.000 0.450 261 S N -0.059 115.557 115.700 -0.141 0.000 2.370 261 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 261 S C 1.773 176.376 174.600 0.004 0.000 1.033 261 S CA 1.735 59.903 58.200 -0.054 0.000 1.011 261 S CB -0.260 62.920 63.200 -0.033 0.000 0.852 261 S HN 0.345 nan 8.310 nan 0.000 0.457 262 E N -0.917 119.302 120.200 0.032 0.000 2.077 262 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 262 E C 1.834 178.484 176.600 0.083 0.000 0.989 262 E CA 1.411 57.841 56.400 0.048 0.000 0.800 262 E CB -0.296 29.454 29.700 0.084 0.000 0.746 262 E HN 0.683 nan 8.360 nan 0.000 0.452 263 Y N 1.401 121.739 120.300 0.062 0.000 2.274 263 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 263 Y C 1.581 177.641 175.900 0.266 0.000 1.145 263 Y CA 1.444 59.688 58.100 0.240 0.000 1.203 263 Y CB 0.278 38.957 38.460 0.365 0.000 0.984 263 Y HN -0.164 nan 8.280 nan 0.000 0.533 264 K N -0.752 119.810 120.400 0.270 0.000 2.444 264 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 264 K C 1.554 178.241 176.600 0.144 0.000 1.024 264 K CA 0.410 56.818 56.287 0.201 0.000 1.077 264 K CB 0.204 32.767 32.500 0.104 0.000 0.833 264 K HN 0.219 nan 8.250 nan 0.000 0.517 265 A N 0.563 123.449 122.820 0.110 0.000 2.238 265 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 265 A C 1.342 178.985 177.584 0.098 0.000 1.177 265 A CA 0.856 52.932 52.037 0.066 0.000 0.804 265 A CB -0.171 18.830 19.000 0.002 0.000 0.823 265 A HN 0.388 nan 8.150 nan 0.000 0.482 266 G N -2.837 106.074 108.800 0.185 0.000 2.192 266 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.193 266 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.193 266 G C 0.316 175.456 174.900 0.400 0.000 0.999 266 G CA -0.227 45.025 45.100 0.253 0.000 0.659 266 G HN 0.752 nan 8.290 nan 0.000 0.503 267 F N 0.200 120.230 119.950 0.134 0.000 3.027 267 F HA -0.214 4.313 4.527 -0.000 0.000 0.276 267 F C 1.100 177.294 175.800 0.657 0.000 0.967 267 F CA 1.794 59.988 58.000 0.323 0.000 0.929 267 F CB -1.484 37.414 39.000 -0.171 0.000 0.873 267 F HN 0.722 nan 8.300 nan 0.000 0.787 268 N N -1.573 117.393 118.700 0.444 0.000 2.167 268 N HA 0.285 5.025 4.740 -0.000 0.000 0.234 268 N C -0.276 175.224 175.510 -0.017 0.000 1.312 268 N CA 0.481 53.687 53.050 0.260 0.000 0.861 268 N CB 1.152 39.629 38.487 -0.018 0.000 1.217 268 N HN 0.123 nan 8.380 nan 0.000 0.504 269 S N -0.063 115.452 115.700 -0.308 0.000 2.619 269 S HA 0.327 4.797 4.470 -0.000 0.000 0.280 269 S C 0.692 174.640 174.600 -1.088 0.000 1.150 269 S CA -0.459 57.437 58.200 -0.506 0.000 0.978 269 S CB 1.078 64.052 63.200 -0.376 0.000 1.041 269 S HN 0.231 nan 8.310 nan 0.000 0.485 270 V N 1.401 120.927 119.914 -0.648 0.000 3.078 270 V HA 0.046 4.166 4.120 -0.000 0.000 0.265 270 V C 1.376 177.220 176.094 -0.417 0.000 1.122 270 V CA 1.507 63.512 62.300 -0.492 0.000 1.141 270 V CB -0.671 31.158 31.823 0.009 0.000 0.735 270 V HN 0.768 nan 8.190 nan 0.000 0.498 271 D N 0.854 121.015 120.400 -0.397 0.000 2.309 271 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 271 D C 1.099 177.206 176.300 -0.321 0.000 0.968 271 D CA 0.636 54.469 54.000 -0.280 0.000 0.882 271 D CB -0.544 40.127 40.800 -0.214 0.000 0.918 271 D HN 0.595 nan 8.370 nan 0.000 0.503 272 N N 1.621 120.000 118.700 -0.535 0.000 2.454 272 N HA -0.076 4.664 4.740 -0.000 0.000 0.260 272 N C 0.750 176.152 175.510 -0.180 0.000 1.218 272 N CA 0.219 53.021 53.050 -0.413 0.000 0.904 272 N CB 0.767 38.812 38.487 -0.737 0.000 1.065 272 N HN -0.034 nan 8.380 nan 0.000 0.462 273 K N 2.317 122.640 120.400 -0.128 0.000 2.362 273 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 273 K C 1.148 177.790 176.600 0.069 0.000 1.046 273 K CA 0.718 56.885 56.287 -0.200 0.000 0.952 273 K CB 0.262 32.342 32.500 -0.700 0.000 0.753 273 K HN 0.637 nan 8.250 nan 0.000 0.466 274 E N -0.303 120.111 120.200 0.357 0.000 2.385 274 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 274 E C -0.567 176.326 176.600 0.488 0.000 1.013 274 E CA -0.086 56.619 56.400 0.508 0.000 0.866 274 E CB 0.341 30.350 29.700 0.516 0.000 0.832 274 E HN 0.158 nan 8.360 nan 0.000 0.500 275 W N 0.939 122.315 121.300 0.126 0.000 2.419 275 W HA 0.189 4.849 4.660 -0.000 0.000 0.312 275 W C 0.977 177.588 176.519 0.153 0.000 1.323 275 W CA -0.382 57.049 57.345 0.143 0.000 1.293 275 W CB 0.046 29.571 29.460 0.109 0.000 1.324 275 W HN 0.057 nan 8.180 nan 0.000 0.512 276 I N 1.966 122.763 120.570 0.378 0.000 2.480 276 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 276 I C 0.261 176.593 176.117 0.359 0.000 1.124 276 I CA 1.016 62.485 61.300 0.283 0.000 1.444 276 I CB 0.061 38.190 38.000 0.216 0.000 1.098 276 I HN 0.268 nan 8.210 nan 0.000 0.428 277 W N 0.662 122.071 121.300 0.181 0.000 3.259 277 W HA 0.597 5.257 4.660 -0.000 0.000 0.331 277 W C -0.402 176.264 176.519 0.246 0.000 1.144 277 W CA -1.027 56.407 57.345 0.148 0.000 1.227 277 W CB 1.385 30.879 29.460 0.057 0.000 1.371 277 W HN -0.080 nan 8.180 nan 0.000 0.491 278 G N 2.344 111.349 108.800 0.341 0.000 2.523 278 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 278 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 278 G C -2.487 172.649 174.900 0.393 0.000 1.450 278 G CA -0.936 44.366 45.100 0.336 0.000 0.790 278 G HN 0.563 nan 8.290 nan 0.000 0.496 279 H N 0.178 119.417 119.070 0.281 0.000 2.551 279 H HA 0.753 5.308 4.556 -0.000 0.000 0.321 279 H C 0.391 175.842 175.328 0.205 0.000 1.028 279 H CA 0.341 56.544 56.048 0.257 0.000 1.215 279 H CB 1.006 30.860 29.762 0.152 0.000 1.414 279 H HN 0.740 nan 8.280 nan 0.000 0.480 280 A N 4.425 127.148 122.820 -0.161 0.000 2.332 280 A HA 0.440 4.760 4.320 -0.000 0.000 0.258 280 A C -0.432 176.947 177.584 -0.342 0.000 1.087 280 A CA -0.561 51.377 52.037 -0.164 0.000 0.802 280 A CB 0.538 19.488 19.000 -0.084 0.000 1.042 280 A HN 0.767 nan 8.150 nan 0.000 0.489 281 Q N 0.154 119.853 119.800 -0.168 0.000 2.347 281 Q HA 0.605 4.945 4.340 -0.000 0.000 0.271 281 Q C -0.586 175.371 176.000 -0.071 0.000 1.064 281 Q CA -0.374 55.355 55.803 -0.123 0.000 0.800 281 Q CB 2.203 30.906 28.738 -0.058 0.000 1.304 281 Q HN 0.998 nan 8.270 nan 0.000 0.438 282 T N -2.182 112.345 114.554 -0.045 0.000 2.812 282 T HA 0.282 4.632 4.350 -0.000 0.000 0.294 282 T C 0.653 175.355 174.700 0.004 0.000 1.159 282 T CA -0.635 61.451 62.100 -0.023 0.000 1.008 282 T CB 1.112 69.966 68.868 -0.023 0.000 1.289 282 T HN 0.384 nan 8.240 nan 0.000 0.514 283 N N 0.600 119.306 118.700 0.010 0.000 2.272 283 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 283 N C 1.168 176.701 175.510 0.038 0.000 1.014 283 N CA 2.107 55.173 53.050 0.027 0.000 0.870 283 N CB -0.382 38.117 38.487 0.021 0.000 0.975 283 N HN 0.848 nan 8.380 nan 0.000 0.433 284 D N -1.930 118.487 120.400 0.028 0.000 2.339 284 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 284 D C 0.303 176.627 176.300 0.041 0.000 1.050 284 D CA 0.061 54.083 54.000 0.036 0.000 0.856 284 D CB -0.015 40.802 40.800 0.029 0.000 0.922 284 D HN 0.230 nan 8.370 nan 0.000 0.518 285 Q N 0.864 120.683 119.800 0.031 0.000 3.255 285 Q HA 0.254 4.594 4.340 -0.000 0.000 0.231 285 Q C -0.700 175.320 176.000 0.034 0.000 0.935 285 Q CA -0.326 55.496 55.803 0.032 0.000 0.714 285 Q CB 0.804 29.544 28.738 0.002 0.000 1.345 285 Q HN 0.177 nan 8.270 nan 0.000 0.463 286 S N 1.189 116.936 115.700 0.078 0.000 2.780 286 S HA 0.167 4.636 4.470 -0.000 0.000 0.248 286 S C 0.555 175.260 174.600 0.175 0.000 1.036 286 S CA -0.303 57.965 58.200 0.113 0.000 1.061 286 S CB 0.220 63.497 63.200 0.128 0.000 1.037 286 S HN 0.468 nan 8.310 nan 0.000 0.584 287 N N 3.360 122.131 118.700 0.119 0.000 2.142 287 N HA 0.103 4.843 4.740 -0.000 0.000 0.186 287 N C 1.912 177.408 175.510 -0.024 0.000 1.023 287 N CA 1.637 54.708 53.050 0.035 0.000 0.852 287 N CB -0.767 37.534 38.487 -0.310 0.000 0.998 287 N HN 0.607 nan 8.380 nan 0.000 0.424 288 A N 0.496 123.318 122.820 0.003 0.000 1.972 288 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 288 A C 2.341 180.036 177.584 0.186 0.000 1.169 288 A CA 1.504 53.572 52.037 0.050 0.000 0.635 288 A CB -0.678 18.413 19.000 0.151 0.000 0.810 288 A HN 0.250 nan 8.150 nan 0.000 0.446 289 S N -1.683 114.149 115.700 0.221 0.000 2.419 289 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 289 S C 1.630 176.409 174.600 0.297 0.000 1.019 289 S CA 1.341 59.689 58.200 0.247 0.000 0.982 289 S CB -0.572 62.739 63.200 0.185 0.000 0.789 289 S HN 0.702 nan 8.310 nan 0.000 0.490 290 Y N 2.927 123.403 120.300 0.293 0.000 2.315 290 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 290 Y C 2.556 178.624 175.900 0.281 0.000 1.154 290 Y CA 1.775 60.125 58.100 0.417 0.000 1.229 290 Y CB -0.386 38.505 38.460 0.717 0.000 0.980 290 Y HN 0.435 nan 8.280 nan 0.000 0.540 291 Q N -1.628 118.383 119.800 0.353 0.000 2.364 291 Q HA -0.195 4.145 4.340 -0.000 0.000 0.207 291 Q C 1.501 177.385 176.000 -0.193 0.000 0.970 291 Q CA 1.315 57.243 55.803 0.210 0.000 0.888 291 Q CB -0.923 27.864 28.738 0.081 0.000 0.951 291 Q HN 0.499 nan 8.270 nan 0.000 0.469 292 F N 1.425 121.103 119.950 -0.454 0.000 2.333 292 F HA -0.117 4.409 4.527 -0.000 0.000 0.300 292 F C 2.088 177.511 175.800 -0.628 0.000 1.083 292 F CA 1.018 58.527 58.000 -0.818 0.000 1.395 292 F CB -0.155 37.826 39.000 -1.699 0.000 1.056 292 F HN 0.245 nan 8.300 nan 0.000 0.529 293 H N -1.842 117.081 119.070 -0.245 0.000 2.489 293 H HA -0.139 4.416 4.556 -0.000 0.000 0.293 293 H C 1.589 176.796 175.328 -0.201 0.000 1.066 293 H CA 1.447 57.339 56.048 -0.261 0.000 1.305 293 H CB -0.305 29.057 29.762 -0.666 0.000 1.386 293 H HN 0.313 nan 8.280 nan 0.000 0.551 294 Y N -0.209 120.210 120.300 0.199 0.000 2.301 294 Y HA 0.041 4.590 4.550 -0.001 0.000 0.295 294 Y C 2.652 178.526 175.900 -0.044 0.000 1.126 294 Y CA 0.199 58.380 58.100 0.134 0.000 1.154 294 Y CB -0.454 37.988 38.460 -0.030 0.000 1.075 294 Y HN -0.026 nan 8.280 nan 0.000 0.534 295 L N -0.423 120.657 121.223 -0.237 0.000 2.240 295 L HA -0.035 4.304 4.340 -0.000 0.000 0.211 295 L C 0.357 177.221 176.870 -0.011 0.000 1.106 295 L CA 0.650 55.272 54.840 -0.364 0.000 0.793 295 L CB -0.104 41.387 42.059 -0.947 0.000 0.927 295 L HN 0.104 nan 8.230 nan 0.000 0.446 296 D N 0.501 120.933 120.400 0.054 0.000 2.339 296 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 296 D C 0.809 177.267 176.300 0.263 0.000 1.183 296 D CA 0.039 54.170 54.000 0.219 0.000 0.859 296 D CB 1.306 42.272 40.800 0.276 0.000 1.067 296 D HN 0.066 nan 8.370 nan 0.000 0.484 297 T N -0.541 114.158 114.554 0.242 0.000 3.092 297 T HA 0.060 4.410 4.350 -0.000 0.000 0.258 297 T C 1.236 176.035 174.700 0.165 0.000 1.031 297 T CA 0.388 62.624 62.100 0.228 0.000 0.925 297 T CB 0.078 69.048 68.868 0.170 0.000 1.036 297 T HN 0.373 nan 8.240 nan 0.000 0.544 298 T N -2.316 112.353 114.554 0.192 0.000 2.980 298 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 298 T C 0.678 175.484 174.700 0.177 0.000 0.962 298 T CA -0.023 62.194 62.100 0.195 0.000 0.932 298 T CB -0.182 68.845 68.868 0.265 0.000 1.188 298 T HN 0.212 nan 8.240 nan 0.000 0.500 299 T N 3.639 118.310 114.554 0.195 0.000 2.814 299 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 299 T C -0.146 174.620 174.700 0.110 0.000 0.956 299 T CA -0.335 61.862 62.100 0.161 0.000 1.123 299 T CB 0.791 69.781 68.868 0.204 0.000 0.902 299 T HN 0.283 nan 8.240 nan 0.000 0.528 300 K N 2.230 122.670 120.400 0.068 0.000 2.453 300 K HA 0.308 4.627 4.320 -0.000 0.000 0.280 300 K C 1.355 177.970 176.600 0.026 0.000 1.045 300 K CA 0.623 56.931 56.287 0.035 0.000 1.059 300 K CB 0.171 32.687 32.500 0.027 0.000 0.901 300 K HN 0.954 nan 8.250 nan 0.000 0.475 301 G N 1.587 110.413 108.800 0.042 0.000 2.253 301 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.209 301 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.209 301 G C 0.238 175.176 174.900 0.064 0.000 0.997 301 G CA -0.017 45.100 45.100 0.029 0.000 0.640 301 G HN 0.598 nan 8.290 nan 0.000 0.496 302 S N 0.052 115.843 115.700 0.151 0.000 2.549 302 S HA 0.420 4.890 4.470 -0.000 0.000 0.286 302 S C 1.411 176.226 174.600 0.358 0.000 1.314 302 S CA -0.085 58.308 58.200 0.323 0.000 1.062 302 S CB 0.297 63.745 63.200 0.415 0.000 0.865 302 S HN 0.265 nan 8.310 nan 0.000 0.498 303 Y N 4.075 124.336 120.300 -0.066 0.000 2.365 303 Y HA 0.097 4.647 4.550 -0.000 0.000 0.293 303 Y C 1.094 176.523 175.900 -0.785 0.000 1.119 303 Y CA 0.768 58.440 58.100 -0.712 0.000 1.203 303 Y CB -0.432 36.965 38.460 -1.772 0.000 1.026 303 Y HN 0.816 nan 8.280 nan 0.000 0.549 304 Y N -2.736 117.517 120.300 -0.078 0.000 2.441 304 Y HA 0.125 4.674 4.550 -0.001 0.000 0.266 304 Y C 0.215 175.630 175.900 -0.807 0.000 1.093 304 Y CA -1.098 56.728 58.100 -0.456 0.000 1.246 304 Y CB -0.888 37.565 38.460 -0.011 0.000 1.262 304 Y HN 0.090 nan 8.280 nan 0.000 0.518 305 Y N 0.282 120.719 120.300 0.229 0.000 2.973 305 Y HA -0.302 4.248 4.550 -0.000 0.000 0.210 305 Y C 0.885 176.842 175.900 0.094 0.000 1.191 305 Y CA -0.004 58.181 58.100 0.141 0.000 0.991 305 Y CB -2.516 35.983 38.460 0.065 0.000 1.231 305 Y HN 0.178 nan 8.280 nan 0.000 0.504 306 S N -2.207 113.615 115.700 0.204 0.000 2.497 306 S HA 0.235 4.705 4.470 -0.000 0.000 0.218 306 S C 0.215 174.867 174.600 0.087 0.000 1.023 306 S CA -0.205 58.053 58.200 0.096 0.000 0.913 306 S CB 0.041 63.361 63.200 0.200 0.000 0.800 306 S HN 0.284 nan 8.310 nan 0.000 0.505 307 F N 4.249 124.220 119.950 0.035 0.000 2.652 307 F HA 0.434 4.961 4.527 -0.000 0.000 0.352 307 F C 0.722 176.628 175.800 0.177 0.000 1.259 307 F CA -1.086 56.931 58.000 0.028 0.000 1.249 307 F CB -0.605 38.337 39.000 -0.097 0.000 1.628 307 F HN 0.163 nan 8.300 nan 0.000 0.654 308 N N 0.478 119.284 118.700 0.176 0.000 2.447 308 N HA 0.448 5.188 4.740 -0.000 0.000 0.271 308 N C -0.648 174.995 175.510 0.221 0.000 1.226 308 N CA -0.456 52.712 53.050 0.197 0.000 0.980 308 N CB 1.774 40.387 38.487 0.210 0.000 1.206 308 N HN -0.039 nan 8.380 nan 0.000 0.558 309 V N 0.622 120.584 119.914 0.080 0.000 2.472 309 V HA 0.066 4.185 4.120 -0.000 0.000 0.290 309 V C 0.124 176.163 176.094 -0.092 0.000 1.037 309 V CA -0.870 61.425 62.300 -0.008 0.000 0.908 309 V CB 1.532 33.205 31.823 -0.251 0.000 0.985 309 V HN 0.552 nan 8.190 nan 0.000 0.454 310 D N 5.780 126.122 120.400 -0.097 0.000 2.472 310 D HA 0.079 4.718 4.640 -0.000 0.000 0.248 310 D C -1.596 174.631 176.300 -0.122 0.000 1.174 310 D CA -1.424 52.462 54.000 -0.190 0.000 0.883 310 D CB 1.720 42.518 40.800 -0.002 0.000 1.149 310 D HN 0.205 nan 8.370 nan 0.000 0.488 311 P HA -0.139 nan 4.420 nan 0.000 0.218 311 P C 0.721 177.853 177.300 -0.279 0.000 1.148 311 P CA 1.044 63.795 63.100 -0.582 0.000 0.822 311 P CB -0.028 30.946 31.700 -1.210 0.000 0.784 312 Y N -2.381 117.966 120.300 0.079 0.000 2.421 312 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 312 Y C 2.150 178.177 175.900 0.212 0.000 1.136 312 Y CA 0.445 58.662 58.100 0.195 0.000 1.255 312 Y CB -1.442 37.178 38.460 0.266 0.000 0.991 312 Y HN -0.048 nan 8.280 nan 0.000 0.552 313 F N 1.038 121.111 119.950 0.204 0.000 2.216 313 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 313 F C 2.505 178.453 175.800 0.247 0.000 1.085 313 F CA 1.435 59.559 58.000 0.207 0.000 1.326 313 F CB -0.267 38.845 39.000 0.186 0.000 1.027 313 F HN -0.092 nan 8.300 nan 0.000 0.497 314 R N 0.304 120.870 120.500 0.109 0.000 2.115 314 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 314 R C 1.518 177.892 176.300 0.122 0.000 1.111 314 R CA 1.736 57.852 56.100 0.026 0.000 0.976 314 R CB -0.454 29.788 30.300 -0.098 0.000 0.870 314 R HN 0.212 nan 8.270 nan 0.000 0.445 315 D N 0.594 121.067 120.400 0.121 0.000 2.350 315 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 315 D C 1.538 177.860 176.300 0.038 0.000 0.968 315 D CA 0.669 54.740 54.000 0.117 0.000 0.894 315 D CB 0.074 40.987 40.800 0.187 0.000 0.909 315 D HN 0.349 nan 8.370 nan 0.000 0.520 316 L N -0.581 120.600 121.223 -0.071 0.000 2.465 316 L HA 0.007 4.347 4.340 -0.000 0.000 0.224 316 L C 0.279 176.881 176.870 -0.446 0.000 1.145 316 L CA 0.313 54.979 54.840 -0.290 0.000 0.834 316 L CB -0.191 41.572 42.059 -0.493 0.000 0.944 316 L HN -0.128 nan 8.230 nan 0.000 0.451 317 F N -0.191 119.645 119.950 -0.190 0.000 2.421 317 F HA 0.309 4.835 4.527 -0.000 0.000 0.337 317 F C 0.624 176.364 175.800 -0.100 0.000 1.105 317 F CA -1.073 56.828 58.000 -0.166 0.000 1.049 317 F CB 0.886 39.765 39.000 -0.202 0.000 1.139 317 F HN -0.201 nan 8.300 nan 0.000 0.479 318 E N 1.240 121.481 120.200 0.068 0.000 2.331 318 E HA 0.151 4.501 4.350 -0.000 0.000 0.272 318 E C -0.937 175.694 176.600 0.051 0.000 1.036 318 E CA -0.504 55.922 56.400 0.042 0.000 0.864 318 E CB 0.339 30.045 29.700 0.011 0.000 1.035 318 E HN 0.321 nan 8.360 nan 0.000 0.408 319 D N 1.272 121.696 120.400 0.039 0.000 2.488 319 D HA 0.228 4.867 4.640 -0.000 0.000 0.238 319 D C 1.215 177.528 176.300 0.022 0.000 1.138 319 D CA 1.492 55.511 54.000 0.030 0.000 0.873 319 D CB 0.973 41.791 40.800 0.030 0.000 1.183 319 D HN 0.650 nan 8.370 nan 0.000 0.458 320 G N 2.328 111.140 108.800 0.020 0.000 2.254 320 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 320 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 320 G C 0.223 175.126 174.900 0.005 0.000 1.003 320 G CA 0.014 45.125 45.100 0.018 0.000 0.622 320 G HN 0.636 nan 8.290 nan 0.000 0.507 321 D N 0.916 121.306 120.400 -0.017 0.000 2.339 321 D HA 0.359 4.999 4.640 -0.000 0.000 0.256 321 D C 1.709 177.951 176.300 -0.096 0.000 1.214 321 D CA -0.304 53.641 54.000 -0.092 0.000 0.877 321 D CB 0.330 41.125 40.800 -0.008 0.000 1.111 321 D HN 0.474 nan 8.370 nan 0.000 0.478 322 Y N 3.564 123.816 120.300 -0.079 0.000 2.497 322 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 322 Y C 1.817 177.631 175.900 -0.143 0.000 1.137 322 Y CA 0.505 58.549 58.100 -0.093 0.000 1.285 322 Y CB -0.470 37.946 38.460 -0.072 0.000 0.991 322 Y HN 0.279 nan 8.280 nan 0.000 0.556 323 R N 0.936 121.314 120.500 -0.205 0.000 2.148 323 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 323 R C 2.174 178.177 176.300 -0.495 0.000 1.103 323 R CA 1.367 57.306 56.100 -0.269 0.000 0.983 323 R CB -0.222 29.884 30.300 -0.324 0.000 0.874 323 R HN 0.367 nan 8.270 nan 0.000 0.451 324 K N 0.795 120.890 120.400 -0.508 0.000 2.148 324 K HA -0.086 4.233 4.320 -0.000 0.000 0.204 324 K C 0.360 176.824 176.600 -0.226 0.000 1.050 324 K CA 0.957 56.942 56.287 -0.503 0.000 0.942 324 K CB 0.299 32.663 32.500 -0.227 0.000 0.724 324 K HN 0.037 nan 8.250 nan 0.000 0.446 328 F N -0.758 119.066 119.950 -0.211 0.000 2.678 328 F HA 0.672 5.199 4.527 -0.000 0.000 0.308 328 F C -1.144 174.588 175.800 -0.112 0.000 1.118 328 F CA -1.275 56.626 58.000 -0.164 0.000 0.959 328 F CB 0.695 39.699 39.000 0.006 0.000 1.305 328 F HN 0.218 nan 8.300 nan 0.000 0.443 329 W N 1.848 123.309 121.300 0.268 0.000 2.181 329 W HA 0.578 5.237 4.660 -0.000 0.000 0.335 329 W C 0.090 176.813 176.519 0.341 0.000 1.310 329 W CA 0.291 57.749 57.345 0.189 0.000 1.226 329 W CB 0.980 30.540 29.460 0.167 0.000 1.155 329 W HN 0.846 nan 8.180 nan 0.000 0.565 330 A N 1.404 124.461 122.820 0.396 0.000 2.612 330 A HA 0.643 4.963 4.320 -0.000 0.000 0.293 330 A C -0.214 177.388 177.584 0.029 0.000 1.075 330 A CA -0.862 51.337 52.037 0.271 0.000 0.680 330 A CB 0.548 19.832 19.000 0.473 0.000 1.279 330 A HN 0.510 nan 8.150 nan 0.000 0.411 331 T N -0.310 114.187 114.554 -0.094 0.000 2.788 331 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 331 T C -0.184 174.516 174.700 0.001 0.000 1.007 331 T CA -0.423 61.654 62.100 -0.037 0.000 1.005 331 T CB 0.144 68.967 68.868 -0.075 0.000 1.012 331 T HN 0.490 nan 8.240 nan 0.000 0.530 332 D N 3.066 123.434 120.400 -0.054 0.000 2.493 332 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 332 D C -1.952 174.132 176.300 -0.360 0.000 1.142 332 D CA -0.999 52.813 54.000 -0.313 0.000 0.872 332 D CB 0.349 40.937 40.800 -0.354 0.000 1.173 332 D HN 0.414 nan 8.370 nan 0.000 0.467 333 P HA 0.100 nan 4.420 nan 0.000 0.271 333 P C 0.898 178.064 177.300 -0.223 0.000 1.226 333 P CA 0.058 63.026 63.100 -0.220 0.000 0.765 333 P CB 1.042 32.671 31.700 -0.118 0.000 0.835 334 G N 2.219 110.964 108.800 -0.092 0.000 2.258 334 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.233 334 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.233 334 G C 0.389 175.261 174.900 -0.047 0.000 1.006 334 G CA 0.091 45.158 45.100 -0.054 0.000 0.620 334 G HN 0.873 nan 8.290 nan 0.000 0.511 335 A N 0.325 123.099 122.820 -0.077 0.000 2.351 335 A HA 0.552 4.872 4.320 -0.000 0.000 0.257 335 A C 0.247 177.818 177.584 -0.022 0.000 1.087 335 A CA 0.727 52.742 52.037 -0.037 0.000 0.798 335 A CB 0.281 19.259 19.000 -0.036 0.000 1.033 335 A HN 0.782 nan 8.150 nan 0.000 0.488 336 D N 1.451 121.846 120.400 -0.008 0.000 2.434 336 D HA 0.168 4.808 4.640 -0.000 0.000 0.252 336 D C 1.019 177.303 176.300 -0.027 0.000 1.185 336 D CA 0.127 54.121 54.000 -0.009 0.000 0.886 336 D CB 0.688 41.489 40.800 0.002 0.000 1.148 336 D HN 0.096 nan 8.370 nan 0.000 0.483 337 V N 3.532 123.409 119.914 -0.062 0.000 2.358 337 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 337 V C 2.576 178.627 176.094 -0.073 0.000 1.047 337 V CA 2.548 64.769 62.300 -0.132 0.000 1.035 337 V CB -1.175 30.392 31.823 -0.426 0.000 0.658 337 V HN 0.801 nan 8.190 nan 0.000 0.452 338 E N -0.975 119.205 120.200 -0.033 0.000 2.153 338 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 338 E C 2.318 178.919 176.600 0.003 0.000 0.988 338 E CA 1.564 57.965 56.400 0.002 0.000 0.811 338 E CB -0.747 28.961 29.700 0.014 0.000 0.746 338 E HN 0.553 nan 8.360 nan 0.000 0.466 339 S N -0.825 114.878 115.700 0.003 0.000 2.489 339 S HA 0.384 4.854 4.470 -0.000 0.000 0.228 339 S C 1.117 175.731 174.600 0.022 0.000 0.995 339 S CA 0.592 58.800 58.200 0.014 0.000 0.934 339 S CB -0.372 62.839 63.200 0.018 0.000 0.771 339 S HN 0.794 nan 8.310 nan 0.000 0.522 340 A N 0.423 123.252 122.820 0.016 0.000 2.320 340 A HA 0.751 5.071 4.320 -0.000 0.000 0.287 340 A C 1.154 178.745 177.584 0.011 0.000 1.181 340 A CA 0.137 52.198 52.037 0.041 0.000 0.831 340 A CB 0.555 19.575 19.000 0.033 0.000 1.102 340 A HN 0.441 nan 8.150 nan 0.000 0.513 341 A N 2.552 125.391 122.820 0.032 0.000 1.970 341 A HA 0.303 4.622 4.320 -0.000 0.000 0.216 341 A C 0.362 177.765 177.584 -0.301 0.000 1.170 341 A CA 0.993 52.950 52.037 -0.132 0.000 0.645 341 A CB -0.133 18.779 19.000 -0.146 0.000 0.816 341 A HN 0.760 nan 8.150 nan 0.000 0.447 342 Y N -1.411 118.884 120.300 -0.008 0.000 2.524 342 Y HA 0.488 5.038 4.550 -0.000 0.000 0.344 342 Y C 0.032 175.900 175.900 -0.053 0.000 1.012 342 Y CA -1.085 56.972 58.100 -0.072 0.000 1.068 342 Y CB 2.037 40.456 38.460 -0.068 0.000 1.249 342 Y HN 0.105 nan 8.280 nan 0.000 0.468 343 V N -1.555 118.360 119.914 0.001 0.000 2.630 343 V HA 0.650 4.769 4.120 -0.000 0.000 0.305 343 V C -1.270 174.964 176.094 0.233 0.000 1.046 343 V CA -1.057 61.273 62.300 0.050 0.000 0.934 343 V CB 1.379 33.072 31.823 -0.218 0.000 1.003 343 V HN 0.749 nan 8.190 nan 0.000 0.451 347 N N 0.371 118.810 118.700 -0.435 0.000 2.446 347 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 347 N C 0.488 175.905 175.510 -0.154 0.000 0.975 347 N CA -0.132 52.670 53.050 -0.413 0.000 0.928 347 N CB 1.493 39.599 38.487 -0.635 0.000 1.160 347 N HN 0.587 nan 8.380 nan 0.000 0.495 348 S N 2.595 118.273 115.700 -0.036 0.000 2.595 348 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 348 S C 1.587 176.265 174.600 0.131 0.000 0.974 348 S CA 0.477 58.777 58.200 0.167 0.000 0.942 348 S CB 0.002 63.407 63.200 0.343 0.000 0.766 348 S HN 0.661 nan 8.310 nan 0.000 0.536 349 K N 0.666 121.077 120.400 0.018 0.000 2.020 349 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 349 K C -0.552 175.948 176.600 -0.166 0.000 1.050 349 K CA 1.148 57.336 56.287 -0.166 0.000 0.929 349 K CB -0.153 32.089 32.500 -0.430 0.000 0.714 349 K HN 0.458 nan 8.250 nan 0.000 0.443 350 F N 1.220 121.255 119.950 0.142 0.000 2.404 350 F HA 0.391 4.918 4.527 -0.000 0.000 0.354 350 F C -0.132 175.846 175.800 0.297 0.000 1.122 350 F CA -0.667 57.474 58.000 0.235 0.000 1.080 350 F CB 1.577 40.570 39.000 -0.012 0.000 1.131 350 F HN -0.114 nan 8.300 nan 0.000 0.471 351 R N 2.478 123.307 120.500 0.549 0.000 2.725 351 R HA 0.427 4.767 4.340 -0.000 0.000 0.277 351 R C -1.270 175.147 176.300 0.195 0.000 0.987 351 R CA -1.193 55.136 56.100 0.383 0.000 0.901 351 R CB 1.953 32.412 30.300 0.265 0.000 1.207 351 R HN 0.353 nan 8.270 nan 0.000 0.463 352 F N 1.988 121.957 119.950 0.033 0.000 2.635 352 F HA -0.080 4.447 4.527 -0.000 0.000 0.379 352 F C 2.142 177.813 175.800 -0.215 0.000 1.094 352 F CA 0.724 58.550 58.000 -0.291 0.000 1.300 352 F CB 0.402 39.279 39.000 -0.206 0.000 1.035 352 F HN 0.505 nan 8.300 nan 0.000 0.581 353 R N 1.004 121.436 120.500 -0.114 0.000 2.062 353 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 353 R C -0.090 176.199 176.300 -0.019 0.000 1.125 353 R CA 1.319 57.379 56.100 -0.066 0.000 0.966 353 R CB 0.067 30.297 30.300 -0.118 0.000 0.861 353 R HN 0.640 nan 8.270 nan 0.000 0.433 354 D N 0.169 120.562 120.400 -0.011 0.000 2.440 354 D HA 0.053 4.693 4.640 -0.000 0.000 0.252 354 D C 0.192 176.439 176.300 -0.089 0.000 1.180 354 D CA -0.335 53.644 54.000 -0.036 0.000 0.894 354 D CB 1.470 42.246 40.800 -0.040 0.000 1.111 354 D HN 0.097 nan 8.370 nan 0.000 0.544 355 I N 3.620 124.113 120.570 -0.129 0.000 2.500 355 I HA -0.026 4.144 4.170 -0.000 0.000 0.252 355 I C 1.675 177.608 176.117 -0.307 0.000 1.142 355 I CA 1.382 62.489 61.300 -0.321 0.000 1.451 355 I CB 0.077 37.951 38.000 -0.211 0.000 1.093 355 I HN 0.407 nan 8.210 nan 0.000 0.430 356 E N 0.326 120.429 120.200 -0.163 0.000 2.110 356 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 356 E C 1.113 177.648 176.600 -0.108 0.000 0.988 356 E CA 1.212 57.543 56.400 -0.115 0.000 0.804 356 E CB -0.142 29.519 29.700 -0.065 0.000 0.745 356 E HN 0.518 nan 8.360 nan 0.000 0.458 357 N N 0.465 119.105 118.700 -0.100 0.000 2.236 357 N HA 0.015 4.755 4.740 -0.000 0.000 0.196 357 N C -0.654 174.819 175.510 -0.062 0.000 1.114 357 N CA 0.160 53.176 53.050 -0.057 0.000 0.859 357 N CB 0.773 39.243 38.487 -0.027 0.000 0.982 357 N HN 0.105 nan 8.380 nan 0.000 0.493 358 Q N 0.574 120.266 119.800 -0.180 0.000 2.453 358 Q HA -0.153 4.187 4.340 -0.000 0.000 0.330 358 Q C -1.025 175.045 176.000 0.116 0.000 1.417 358 Q CA 0.554 56.225 55.803 -0.219 0.000 0.902 358 Q CB -1.627 26.996 28.738 -0.193 0.000 1.154 358 Q HN 0.397 nan 8.270 nan 0.000 0.395 359 L N -0.194 121.101 121.223 0.119 0.000 2.346 359 L HA 0.921 5.261 4.340 -0.000 0.000 0.276 359 L C 0.570 177.376 176.870 -0.107 0.000 1.006 359 L CA -0.732 54.133 54.840 0.042 0.000 0.817 359 L CB 2.121 44.172 42.059 -0.014 0.000 1.272 359 L HN 0.252 nan 8.230 nan 0.000 0.421 360 G N 0.923 109.544 108.800 -0.298 0.000 2.761 360 G HA2 0.418 4.378 3.960 -0.000 0.000 0.296 360 G HA3 0.418 4.378 3.960 -0.000 0.000 0.296 360 G C -1.761 173.022 174.900 -0.194 0.000 1.416 360 G CA -0.563 44.120 45.100 -0.695 0.000 1.105 360 G HN 0.399 nan 8.290 nan 0.000 0.565 361 D N 0.627 121.050 120.400 0.038 0.000 2.329 361 D HA 0.413 5.053 4.640 -0.000 0.000 0.246 361 D C 0.459 177.109 176.300 0.585 0.000 1.111 361 D CA -0.095 54.070 54.000 0.275 0.000 0.941 361 D CB 1.525 42.462 40.800 0.228 0.000 1.169 361 D HN 0.122 nan 8.370 nan 0.000 0.441 362 I N 1.699 122.559 120.570 0.484 0.000 2.328 362 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 362 I C 0.251 176.489 176.117 0.202 0.000 1.012 362 I CA -0.802 60.702 61.300 0.338 0.000 1.195 362 I CB 0.861 38.988 38.000 0.212 0.000 1.350 362 I HN 0.025 nan 8.210 nan 0.000 0.464 363 V N 8.295 128.133 119.914 -0.126 0.000 2.637 363 V HA 0.335 4.455 4.120 -0.000 0.000 0.296 363 V C 0.090 176.068 176.094 -0.193 0.000 1.046 363 V CA 0.117 62.039 62.300 -0.631 0.000 1.066 363 V CB 1.161 32.243 31.823 -1.235 0.000 0.968 363 V HN 0.588 nan 8.190 nan 0.000 0.483 367 V N 0.937 121.028 119.914 0.295 0.000 2.392 367 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 367 V C 2.330 178.651 176.094 0.379 0.000 1.059 367 V CA 2.618 65.112 62.300 0.322 0.000 1.051 367 V CB -0.775 31.270 31.823 0.370 0.000 0.658 367 V HN 0.945 nan 8.190 nan 0.000 0.455 368 A N -0.227 122.783 122.820 0.317 0.000 1.948 368 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 368 A C 2.326 180.060 177.584 0.250 0.000 1.177 368 A CA 2.142 54.336 52.037 0.262 0.000 0.636 368 A CB -0.555 18.574 19.000 0.215 0.000 0.815 368 A HN 0.644 nan 8.150 nan 0.000 0.449 369 E N -0.294 120.028 120.200 0.204 0.000 2.118 369 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 369 E C 1.747 178.450 176.600 0.170 0.000 0.992 369 E CA 1.359 57.837 56.400 0.131 0.000 0.804 369 E CB -0.136 29.625 29.700 0.101 0.000 0.741 369 E HN 0.540 nan 8.360 nan 0.000 0.458 370 I N 0.416 121.109 120.570 0.205 0.000 2.315 370 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 370 I C 2.001 178.205 176.117 0.145 0.000 1.117 370 I CA 1.203 62.596 61.300 0.156 0.000 1.404 370 I CB -1.528 36.543 38.000 0.118 0.000 1.071 370 I HN 0.192 nan 8.210 nan 0.000 0.419 371 Y N 1.120 121.476 120.300 0.093 0.000 2.165 371 Y HA -0.191 4.358 4.550 -0.000 0.000 0.286 371 Y C 2.623 178.565 175.900 0.070 0.000 1.155 371 Y CA 1.429 59.575 58.100 0.076 0.000 1.164 371 Y CB -0.565 37.936 38.460 0.069 0.000 0.978 371 Y HN 0.052 nan 8.280 nan 0.000 0.513 372 L N -0.955 120.415 121.223 0.244 0.000 2.093 372 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 372 L C 2.160 179.126 176.870 0.160 0.000 1.085 372 L CA 1.063 56.003 54.840 0.166 0.000 0.755 372 L CB -0.490 41.648 42.059 0.132 0.000 0.904 372 L HN 0.227 nan 8.230 nan 0.000 0.435 373 I N -0.288 120.381 120.570 0.166 0.000 2.179 373 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 373 I C 2.491 178.705 176.117 0.161 0.000 1.088 373 I CA 1.401 62.811 61.300 0.183 0.000 1.357 373 I CB -0.517 37.584 38.000 0.168 0.000 1.051 373 I HN 0.402 nan 8.210 nan 0.000 0.409 374 N N 1.241 120.011 118.700 0.118 0.000 2.061 374 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 374 N C 1.961 177.515 175.510 0.073 0.000 1.030 374 N CA 1.890 54.988 53.050 0.080 0.000 0.856 374 N CB 0.024 38.523 38.487 0.021 0.000 1.023 374 N HN 0.359 nan 8.380 nan 0.000 0.424 375 A N 1.024 123.890 122.820 0.077 0.000 1.883 375 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 375 A C 2.115 179.704 177.584 0.009 0.000 1.186 375 A CA 1.778 53.839 52.037 0.040 0.000 0.624 375 A CB -0.789 18.239 19.000 0.046 0.000 0.822 375 A HN 0.606 nan 8.150 nan 0.000 0.444 376 E N -0.389 119.845 120.200 0.056 0.000 2.072 376 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 376 E C 2.169 178.798 176.600 0.049 0.000 0.985 376 E CA 0.939 57.365 56.400 0.043 0.000 0.801 376 E CB -0.260 29.559 29.700 0.197 0.000 0.750 376 E HN 0.531 nan 8.360 nan 0.000 0.452 377 A N 1.339 124.252 122.820 0.156 0.000 1.883 377 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 377 A C 2.036 179.657 177.584 0.062 0.000 1.186 377 A CA 1.794 53.956 52.037 0.208 0.000 0.624 377 A CB -0.400 18.765 19.000 0.276 0.000 0.822 377 A HN 0.151 nan 8.150 nan 0.000 0.444 378 K N -0.343 120.073 120.400 0.027 0.000 2.097 378 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 378 K C 2.275 178.817 176.600 -0.097 0.000 1.049 378 K CA 1.042 57.319 56.287 -0.018 0.000 0.933 378 K CB -0.321 32.172 32.500 -0.011 0.000 0.717 378 K HN 0.458 nan 8.250 nan 0.000 0.442 379 A N 1.265 123.984 122.820 -0.167 0.000 1.902 379 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 379 A C 1.822 179.171 177.584 -0.391 0.000 1.181 379 A CA 1.389 53.255 52.037 -0.286 0.000 0.623 379 A CB -0.687 18.088 19.000 -0.375 0.000 0.818 379 A HN 0.290 nan 8.150 nan 0.000 0.443 380 H N -0.558 118.246 119.070 -0.443 0.000 2.421 380 H HA 0.023 4.579 4.556 -0.000 0.000 0.298 380 H C 1.654 176.764 175.328 -0.364 0.000 1.087 380 H CA 1.437 57.103 56.048 -0.637 0.000 1.330 380 H CB -0.081 28.706 29.762 -1.625 0.000 1.388 380 H HN 0.409 nan 8.280 nan 0.000 0.526 381 L N 0.039 121.199 121.223 -0.105 0.000 2.591 381 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 381 L C 0.232 177.084 176.870 -0.031 0.000 1.133 381 L CA 0.051 54.886 54.840 -0.009 0.000 0.880 381 L CB -0.191 41.893 42.059 0.043 0.000 1.033 381 L HN 0.195 nan 8.230 nan 0.000 0.450 382 N N 0.318 118.971 118.700 -0.079 0.000 2.735 382 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 382 N C -0.211 175.269 175.510 -0.050 0.000 1.083 382 N CA 0.633 53.640 53.050 -0.073 0.000 0.703 382 N CB -0.884 37.570 38.487 -0.056 0.000 1.005 382 N HN 0.284 nan 8.380 nan 0.000 0.550 383 D N -0.340 120.031 120.400 -0.047 0.000 2.316 383 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 383 D C -1.442 174.835 176.300 -0.038 0.000 1.171 383 D CA -2.239 51.742 54.000 -0.030 0.000 0.856 383 D CB 1.091 41.881 40.800 -0.016 0.000 1.090 383 D HN 0.036 nan 8.370 nan 0.000 0.476 384 P HA -0.109 nan 4.420 nan 0.000 0.221 384 P C 0.740 178.024 177.300 -0.026 0.000 1.145 384 P CA 0.723 63.803 63.100 -0.033 0.000 0.795 384 P CB 0.312 31.998 31.700 -0.024 0.000 0.775 385 D N -0.658 119.731 120.400 -0.018 0.000 2.350 385 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 385 D C 1.900 178.196 176.300 -0.007 0.000 0.968 385 D CA 0.790 54.785 54.000 -0.007 0.000 0.894 385 D CB -0.423 40.376 40.800 -0.002 0.000 0.909 385 D HN -0.019 nan 8.370 nan 0.000 0.520 386 A N 0.559 123.365 122.820 -0.024 0.000 1.903 386 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 386 A C 2.331 179.902 177.584 -0.022 0.000 1.191 386 A CA 1.336 53.355 52.037 -0.029 0.000 0.638 386 A CB -0.907 18.050 19.000 -0.071 0.000 0.823 386 A HN 0.483 nan 8.150 nan 0.000 0.451 387 I N -0.458 120.092 120.570 -0.033 0.000 2.493 387 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 387 I C 1.629 177.744 176.117 -0.003 0.000 1.160 387 I CA 1.255 62.536 61.300 -0.032 0.000 1.445 387 I CB -0.244 37.730 38.000 -0.045 0.000 1.086 387 I HN 0.322 nan 8.210 nan 0.000 0.433 388 N N 1.163 119.871 118.700 0.012 0.000 2.216 388 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 388 N C 1.661 177.216 175.510 0.075 0.000 1.017 388 N CA 0.912 53.983 53.050 0.035 0.000 0.861 388 N CB -0.204 38.304 38.487 0.034 0.000 0.986 388 N HN 0.313 nan 8.380 nan 0.000 0.428 389 K N 1.040 121.496 120.400 0.094 0.000 2.057 389 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 389 K C 2.014 178.722 176.600 0.180 0.000 1.050 389 K CA 0.328 56.733 56.287 0.197 0.000 0.935 389 K CB -0.686 31.907 32.500 0.155 0.000 0.715 389 K HN 0.110 nan 8.250 nan 0.000 0.439 390 L N 2.348 123.620 121.223 0.081 0.000 2.012 390 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 390 L C 1.612 178.483 176.870 0.001 0.000 1.073 390 L CA 1.796 56.656 54.840 0.032 0.000 0.748 390 L CB -0.720 41.333 42.059 -0.011 0.000 0.891 390 L HN 0.117 nan 8.230 nan 0.000 0.431 391 N N -0.134 118.568 118.700 0.004 0.000 2.244 391 N HA -0.154 4.585 4.740 -0.000 0.000 0.183 391 N C 1.458 176.956 175.510 -0.019 0.000 1.016 391 N CA 1.240 54.284 53.050 -0.011 0.000 0.866 391 N CB -0.357 38.130 38.487 -0.001 0.000 0.980 391 N HN 0.427 nan 8.380 nan 0.000 0.430 392 D N 0.582 120.986 120.400 0.007 0.000 2.104 392 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 392 D C 2.013 178.207 176.300 -0.176 0.000 0.994 392 D CA 0.565 54.546 54.000 -0.033 0.000 0.830 392 D CB -0.281 40.573 40.800 0.089 0.000 0.959 392 D HN 0.146 nan 8.370 nan 0.000 0.452 393 L N 1.319 122.410 121.223 -0.220 0.000 2.027 393 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 393 L C 1.967 178.741 176.870 -0.160 0.000 1.074 393 L CA 1.762 56.450 54.840 -0.254 0.000 0.745 393 L CB -0.399 41.555 42.059 -0.175 0.000 0.898 393 L HN -0.146 nan 8.230 nan 0.000 0.433 394 K N -1.112 119.221 120.400 -0.111 0.000 2.009 394 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 394 K C 1.910 178.444 176.600 -0.110 0.000 1.049 394 K CA 2.105 58.329 56.287 -0.105 0.000 0.929 394 K CB -0.572 31.883 32.500 -0.076 0.000 0.714 394 K HN 0.388 nan 8.250 nan 0.000 0.440 395 T N 1.116 115.620 114.554 -0.083 0.000 2.665 395 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 395 T C 1.969 176.622 174.700 -0.078 0.000 1.035 395 T CA 1.596 63.658 62.100 -0.065 0.000 1.151 395 T CB -0.351 68.493 68.868 -0.040 0.000 0.862 395 T HN 0.381 nan 8.240 nan 0.000 0.438 396 A N 1.507 124.264 122.820 -0.105 0.000 1.972 396 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 396 A C 2.256 179.777 177.584 -0.105 0.000 1.169 396 A CA 1.147 53.132 52.037 -0.087 0.000 0.635 396 A CB -0.228 18.693 19.000 -0.131 0.000 0.810 396 A HN 0.233 nan 8.150 nan 0.000 0.446 397 R N -1.633 118.707 120.500 -0.266 0.000 2.312 397 R HA 0.183 4.523 4.340 -0.000 0.000 0.205 397 R C 1.288 177.244 176.300 -0.575 0.000 0.904 397 R CA 0.733 56.432 56.100 -0.669 0.000 1.052 397 R CB -0.525 29.404 30.300 -0.620 0.000 1.014 397 R HN 0.869 nan 8.270 nan 0.000 0.503 398 G N 0.484 109.146 108.800 -0.230 0.000 2.157 398 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.248 398 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.248 398 G C 0.311 175.153 174.900 -0.097 0.000 0.979 398 G CA 0.200 45.230 45.100 -0.116 0.000 0.650 398 G HN 0.581 nan 8.290 nan 0.000 0.529 399 A N 0.060 122.810 122.820 -0.117 0.000 2.351 399 A HA 0.656 4.976 4.320 -0.000 0.000 0.257 399 A C 0.728 178.283 177.584 -0.048 0.000 1.087 399 A CA 0.442 52.433 52.037 -0.076 0.000 0.798 399 A CB 0.522 19.464 19.000 -0.096 0.000 1.033 399 A HN 0.815 nan 8.150 nan 0.000 0.488 400 K N 1.104 121.486 120.400 -0.029 0.000 2.412 400 K HA 0.351 4.671 4.320 -0.000 0.000 0.281 400 K C 0.769 177.365 176.600 -0.007 0.000 1.027 400 K CA 0.410 56.696 56.287 -0.001 0.000 0.989 400 K CB 0.510 33.022 32.500 0.019 0.000 0.935 400 K HN 1.005 nan 8.250 nan 0.000 0.475 401 T N 0.089 114.655 114.554 0.019 0.000 2.868 401 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 401 T C 0.527 175.239 174.700 0.020 0.000 1.028 401 T CA -0.914 61.194 62.100 0.013 0.000 1.059 401 T CB 0.380 69.263 68.868 0.023 0.000 0.991 401 T HN 0.317 nan 8.240 nan 0.000 0.531 402 I N 3.757 124.303 120.570 -0.041 0.000 2.352 402 I HA 0.161 4.330 4.170 -0.000 0.000 0.290 402 I C 1.416 177.485 176.117 -0.081 0.000 1.036 402 I CA -0.381 60.839 61.300 -0.135 0.000 1.336 402 I CB 0.370 38.292 38.000 -0.130 0.000 1.407 402 I HN 0.941 nan 8.210 nan 0.000 0.497 403 H N 2.563 121.614 119.070 -0.032 0.000 2.785 403 H HA 0.223 4.779 4.556 -0.000 0.000 0.268 403 H C 0.040 175.352 175.328 -0.027 0.000 1.153 403 H CA -0.328 55.705 56.048 -0.026 0.000 1.111 403 H CB 0.649 30.398 29.762 -0.022 0.000 1.633 403 H HN 0.499 nan 8.280 nan 0.000 0.576 404 T N -0.448 114.006 114.554 -0.166 0.000 2.893 404 T HA 0.263 4.613 4.350 -0.000 0.000 0.291 404 T C -0.483 174.163 174.700 -0.089 0.000 1.028 404 T CA -0.988 61.057 62.100 -0.090 0.000 0.995 404 T CB 2.392 71.184 68.868 -0.126 0.000 1.051 404 T HN 0.116 nan 8.240 nan 0.000 0.470 405 N N 2.905 121.570 118.700 -0.057 0.000 2.452 405 N HA 0.301 5.041 4.740 -0.000 0.000 0.266 405 N C -0.391 175.072 175.510 -0.078 0.000 1.175 405 N CA -0.096 52.916 53.050 -0.064 0.000 0.945 405 N CB 0.575 39.033 38.487 -0.047 0.000 1.063 405 N HN 0.571 nan 8.380 nan 0.000 0.472 406 L N 0.876 122.041 121.223 -0.096 0.000 2.352 406 L HA 0.344 4.683 4.340 -0.000 0.000 0.269 406 L C 1.143 177.949 176.870 -0.106 0.000 1.034 406 L CA -0.905 53.872 54.840 -0.105 0.000 0.806 406 L CB 1.104 43.085 42.059 -0.130 0.000 1.244 406 L HN 0.490 nan 8.230 nan 0.000 0.447 407 S N 0.074 115.713 115.700 -0.101 0.000 2.569 407 S HA -0.075 4.395 4.470 -0.000 0.000 0.274 407 S C 0.808 175.320 174.600 -0.147 0.000 1.353 407 S CA -0.132 58.005 58.200 -0.105 0.000 1.023 407 S CB 0.846 63.992 63.200 -0.090 0.000 0.876 407 S HN 0.804 nan 8.310 nan 0.000 0.540 408 Q N 0.229 119.936 119.800 -0.155 0.000 2.077 408 Q HA -0.286 4.053 4.340 -0.000 0.000 0.206 408 Q C 2.144 177.978 176.000 -0.278 0.000 0.989 408 Q CA 2.108 57.779 55.803 -0.221 0.000 0.853 408 Q CB -0.299 28.316 28.738 -0.205 0.000 0.907 408 Q HN 0.870 nan 8.270 nan 0.000 0.418 409 Q N 0.676 120.348 119.800 -0.213 0.000 2.084 409 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 409 Q C 1.347 177.190 176.000 -0.262 0.000 0.978 409 Q CA 2.153 57.821 55.803 -0.226 0.000 0.844 409 Q CB -0.163 28.505 28.738 -0.117 0.000 0.898 409 Q HN 0.448 nan 8.270 nan 0.000 0.426 410 D N -0.545 119.737 120.400 -0.196 0.000 2.178 410 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 410 D C 1.726 177.886 176.300 -0.235 0.000 0.974 410 D CA 0.621 54.512 54.000 -0.181 0.000 0.841 410 D CB -0.151 40.572 40.800 -0.128 0.000 0.953 410 D HN 0.248 nan 8.370 nan 0.000 0.478 411 L N 0.622 121.690 121.223 -0.258 0.000 2.027 411 L HA -0.082 4.257 4.340 -0.000 0.000 0.206 411 L C 2.137 178.765 176.870 -0.404 0.000 1.074 411 L CA 1.351 56.024 54.840 -0.278 0.000 0.745 411 L CB -0.636 41.274 42.059 -0.248 0.000 0.898 411 L HN -0.006 nan 8.230 nan 0.000 0.433 412 L N -0.556 120.321 121.223 -0.576 0.000 2.013 412 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 412 L C 2.659 178.805 176.870 -1.207 0.000 1.073 412 L CA 1.408 55.654 54.840 -0.990 0.000 0.753 412 L CB -0.791 40.554 42.059 -1.191 0.000 0.890 412 L HN 0.330 nan 8.230 nan 0.000 0.432 413 E N -0.375 119.365 120.200 -0.765 0.000 2.110 413 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 413 E C 2.165 178.670 176.600 -0.159 0.000 0.988 413 E CA 1.839 58.043 56.400 -0.326 0.000 0.804 413 E CB -0.369 29.262 29.700 -0.114 0.000 0.745 413 E HN 0.510 nan 8.360 nan 0.000 0.458 414 T N 1.617 116.045 114.554 -0.210 0.000 2.821 414 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 414 T C 2.136 176.773 174.700 -0.105 0.000 1.046 414 T CA 0.696 62.716 62.100 -0.133 0.000 1.139 414 T CB -0.125 68.655 68.868 -0.147 0.000 0.871 414 T HN 0.105 nan 8.240 nan 0.000 0.454 415 I N -0.325 120.140 120.570 -0.175 0.000 2.202 415 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 415 I C 2.371 178.541 176.117 0.089 0.000 1.091 415 I CA 1.134 62.381 61.300 -0.088 0.000 1.368 415 I CB -0.336 37.570 38.000 -0.156 0.000 1.058 415 I HN 0.308 nan 8.210 nan 0.000 0.410 416 W N 0.533 121.837 121.300 0.007 0.000 2.342 416 W HA -0.183 4.477 4.660 -0.000 0.000 0.297 416 W C 2.430 178.969 176.519 0.032 0.000 1.213 416 W CA 0.569 57.933 57.345 0.031 0.000 1.251 416 W CB -1.225 28.255 29.460 0.034 0.000 1.136 416 W HN 0.195 nan 8.180 nan 0.000 0.526 417 L N 1.051 122.403 121.223 0.216 0.000 2.017 417 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 417 L C 2.258 179.163 176.870 0.059 0.000 1.073 417 L CA 2.340 57.247 54.840 0.111 0.000 0.745 417 L CB -1.298 40.776 42.059 0.025 0.000 0.894 417 L HN -0.136 nan 8.230 nan 0.000 0.432 418 E N -0.248 119.971 120.200 0.031 0.000 2.153 418 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 418 E C 2.314 178.965 176.600 0.085 0.000 0.988 418 E CA 1.186 57.591 56.400 0.009 0.000 0.811 418 E CB -0.073 29.620 29.700 -0.012 0.000 0.746 418 E HN 0.429 nan 8.360 nan 0.000 0.466 419 R N -0.274 120.302 120.500 0.128 0.000 2.083 419 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 419 R C 2.515 178.925 176.300 0.183 0.000 1.137 419 R CA 1.773 57.951 56.100 0.129 0.000 0.951 419 R CB -0.287 30.096 30.300 0.139 0.000 0.851 419 R HN 0.106 nan 8.270 nan 0.000 0.434 420 R N 0.655 121.293 120.500 0.230 0.000 2.096 420 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 420 R C 2.183 178.811 176.300 0.547 0.000 1.127 420 R CA 1.475 57.784 56.100 0.347 0.000 0.968 420 R CB -0.078 30.436 30.300 0.356 0.000 0.861 420 R HN 0.191 nan 8.270 nan 0.000 0.440 421 K N -0.046 120.572 120.400 0.363 0.000 2.031 421 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 421 K C 2.049 178.950 176.600 0.501 0.000 1.049 421 K CA 1.334 57.823 56.287 0.337 0.000 0.939 421 K CB 0.034 32.365 32.500 -0.282 0.000 0.717 421 K HN -0.019 nan 8.250 nan 0.000 0.438 422 E N 0.993 121.390 120.200 0.329 0.000 2.112 422 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 422 E C 1.171 177.992 176.600 0.368 0.000 0.979 422 E CA 0.906 57.509 56.400 0.338 0.000 0.814 422 E CB 0.170 30.001 29.700 0.218 0.000 0.762 422 E HN 0.173 nan 8.360 nan 0.000 0.460 423 L N 0.084 121.498 121.223 0.318 0.000 2.700 423 L HA 0.275 4.615 4.340 -0.000 0.000 0.234 423 L C -0.042 177.052 176.870 0.374 0.000 1.156 423 L CA -0.711 54.309 54.840 0.299 0.000 0.946 423 L CB -0.151 41.970 42.059 0.104 0.000 1.216 423 L HN 0.179 nan 8.230 nan 0.000 0.493 424 W N 1.588 123.027 121.300 0.231 0.000 2.385 424 W HA 0.199 4.859 4.660 -0.000 0.000 0.336 424 W C 1.398 178.014 176.519 0.162 0.000 1.351 424 W CA 1.615 59.048 57.345 0.146 0.000 1.295 424 W CB 0.498 30.031 29.460 0.122 0.000 1.239 424 W HN 0.321 nan 8.180 nan 0.000 0.565 425 G N 3.389 111.837 108.800 -0.586 0.000 2.179 425 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 425 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 425 G C 0.756 175.506 174.900 -0.250 0.000 0.977 425 G CA 0.515 45.269 45.100 -0.577 0.000 0.641 425 G HN 0.637 nan 8.290 nan 0.000 0.533 426 E N -0.175 120.049 120.200 0.039 0.000 2.474 426 E HA 0.410 4.759 4.350 -0.000 0.000 0.195 426 E C 1.643 178.140 176.600 -0.171 0.000 1.039 426 E CA 0.382 56.835 56.400 0.088 0.000 0.881 426 E CB 0.211 30.142 29.700 0.386 0.000 0.970 426 E HN 1.373 nan 8.360 nan 0.000 0.486 427 G N 0.580 109.231 108.800 -0.248 0.000 2.141 427 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.164 427 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.164 427 G C 0.273 174.914 174.900 -0.432 0.000 1.009 427 G CA -0.375 44.480 45.100 -0.408 0.000 0.677 427 G HN 0.268 nan 8.290 nan 0.000 0.508 428 F N 0.864 120.804 119.950 -0.017 0.000 2.724 428 F HA 0.246 4.773 4.527 -0.000 0.000 0.306 428 F C 2.308 178.094 175.800 -0.023 0.000 1.100 428 F CA 0.904 58.923 58.000 0.032 0.000 1.255 428 F CB 0.370 39.429 39.000 0.100 0.000 1.072 428 F HN 0.152 nan 8.300 nan 0.000 0.589 429 S N 0.954 116.703 115.700 0.082 0.000 2.353 429 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 429 S C 2.019 176.600 174.600 -0.032 0.000 1.035 429 S CA 1.438 59.648 58.200 0.015 0.000 1.025 429 S CB -0.541 62.627 63.200 -0.053 0.000 0.902 429 S HN 0.330 nan 8.310 nan 0.000 0.440 430 L N 1.726 122.927 121.223 -0.036 0.000 2.093 430 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 430 L C 1.789 178.618 176.870 -0.068 0.000 1.085 430 L CA 1.403 56.211 54.840 -0.054 0.000 0.755 430 L CB -0.517 41.563 42.059 0.034 0.000 0.904 430 L HN 0.185 nan 8.230 nan 0.000 0.435 431 I N -0.236 120.313 120.570 -0.036 0.000 2.286 431 I HA -0.237 3.932 4.170 -0.000 0.000 0.248 431 I C 2.032 178.051 176.117 -0.164 0.000 1.115 431 I CA 1.149 62.399 61.300 -0.084 0.000 1.392 431 I CB -1.437 36.548 38.000 -0.025 0.000 1.065 431 I HN 0.303 nan 8.210 nan 0.000 0.418 432 D N 0.769 121.101 120.400 -0.114 0.000 2.123 432 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 432 D C 2.398 178.540 176.300 -0.264 0.000 0.976 432 D CA 0.881 54.765 54.000 -0.193 0.000 0.831 432 D CB -0.087 40.633 40.800 -0.132 0.000 0.974 432 D HN 0.274 nan 8.370 nan 0.000 0.469 433 I N 0.712 121.144 120.570 -0.231 0.000 2.163 433 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 433 I C 2.333 178.316 176.117 -0.224 0.000 1.085 433 I CA 0.865 61.992 61.300 -0.288 0.000 1.347 433 I CB -0.102 37.646 38.000 -0.420 0.000 1.044 433 I HN -0.021 nan 8.210 nan 0.000 0.408 434 I N 0.698 121.177 120.570 -0.152 0.000 2.113 434 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 434 I C 2.824 178.944 176.117 0.005 0.000 1.070 434 I CA 1.634 62.944 61.300 0.017 0.000 1.332 434 I CB -0.485 37.552 38.000 0.060 0.000 1.044 434 I HN 0.267 nan 8.210 nan 0.000 0.402 435 R N 0.885 121.337 120.500 -0.080 0.000 2.148 435 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 435 R C 1.268 177.534 176.300 -0.057 0.000 1.103 435 R CA 1.540 57.606 56.100 -0.058 0.000 0.983 435 R CB -0.532 29.678 30.300 -0.149 0.000 0.874 435 R HN 0.340 nan 8.270 nan 0.000 0.451 436 N N 0.998 119.582 118.700 -0.193 0.000 2.336 436 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 436 N C -0.359 175.055 175.510 -0.159 0.000 1.113 436 N CA 0.266 53.139 53.050 -0.294 0.000 0.858 436 N CB 0.354 38.282 38.487 -0.932 0.000 0.970 436 N HN 0.291 nan 8.380 nan 0.000 0.471 437 Q N 0.005 119.760 119.800 -0.075 0.000 2.468 437 Q HA -0.227 4.113 4.340 -0.000 0.000 0.289 437 Q C -0.588 175.396 176.000 -0.026 0.000 1.299 437 Q CA 0.677 56.472 55.803 -0.013 0.000 0.838 437 Q CB -1.615 27.135 28.738 0.020 0.000 1.195 437 Q HN 0.523 nan 8.270 nan 0.000 0.456 438 Q N -0.314 119.432 119.800 -0.090 0.000 2.169 438 Q HA 0.479 4.819 4.340 -0.000 0.000 0.234 438 Q C -0.053 175.947 176.000 0.000 0.000 0.980 438 Q CA -0.363 55.399 55.803 -0.069 0.000 0.941 438 Q CB 1.251 29.888 28.738 -0.169 0.000 1.199 438 Q HN 0.077 nan 8.270 nan 0.000 0.496 439 T N 0.448 115.023 114.554 0.034 0.000 2.867 439 T HA 0.257 4.607 4.350 -0.000 0.000 0.282 439 T C -0.519 174.173 174.700 -0.013 0.000 1.000 439 T CA -0.581 61.574 62.100 0.092 0.000 1.042 439 T CB 1.414 70.350 68.868 0.114 0.000 0.973 439 T HN 0.355 nan 8.240 nan 0.000 0.465 440 V N 4.022 123.884 119.914 -0.086 0.000 2.740 440 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 440 V C -0.572 175.384 176.094 -0.229 0.000 1.054 440 V CA 0.253 62.394 62.300 -0.265 0.000 1.106 440 V CB 0.688 32.219 31.823 -0.486 0.000 0.957 440 V HN 0.679 nan 8.190 nan 0.000 0.486 441 V N 7.755 127.602 119.914 -0.112 0.000 2.577 441 V HA 0.655 4.774 4.120 -0.000 0.000 0.303 441 V C -0.229 175.897 176.094 0.053 0.000 1.042 441 V CA -0.713 61.611 62.300 0.041 0.000 0.872 441 V CB 1.949 33.820 31.823 0.080 0.000 0.998 441 V HN 0.930 nan 8.190 nan 0.000 0.423 442 R N 3.504 124.098 120.500 0.156 0.000 2.531 442 R HA 0.456 4.796 4.340 -0.000 0.000 0.293 442 R C -1.189 175.347 176.300 0.394 0.000 1.124 442 R CA -0.653 55.524 56.100 0.127 0.000 0.945 442 R CB 1.788 31.989 30.300 -0.165 0.000 1.195 442 R HN 0.630 nan 8.270 nan 0.000 0.433 443 N N 1.098 120.067 118.700 0.449 0.000 2.456 443 N HA 0.366 5.106 4.740 -0.000 0.000 0.296 443 N C -0.504 175.424 175.510 0.698 0.000 1.102 443 N CA -0.451 52.836 53.050 0.394 0.000 0.924 443 N CB 1.972 40.488 38.487 0.048 0.000 1.186 443 N HN 0.589 nan 8.380 nan 0.000 0.492 444 A N 1.599 124.650 122.820 0.385 0.000 2.450 444 A HA 0.165 4.485 4.320 -0.000 0.000 0.255 444 A C -0.770 177.124 177.584 0.516 0.000 1.096 444 A CA 0.044 52.294 52.037 0.355 0.000 0.778 444 A CB -0.204 18.704 19.000 -0.154 0.000 1.031 444 A HN 0.644 nan 8.150 nan 0.000 0.494 445 Y N 4.234 124.725 120.300 0.319 0.000 2.342 445 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 445 Y C -1.742 174.211 175.900 0.089 0.000 1.067 445 Y CA -2.041 56.137 58.100 0.130 0.000 1.128 445 Y CB 1.183 39.608 38.460 -0.060 0.000 1.200 445 Y HN 0.591 nan 8.280 nan 0.000 0.464 446 P HA 0.060 nan 4.420 nan 0.000 0.270 446 P C -0.355 176.912 177.300 -0.055 0.000 1.223 446 P CA 0.040 63.034 63.100 -0.177 0.000 0.785 446 P CB 0.980 32.531 31.700 -0.248 0.000 0.923 447 E N 0.298 120.483 120.200 -0.025 0.000 2.435 447 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 447 E C 1.233 177.783 176.600 -0.085 0.000 1.029 447 E CA 0.615 57.007 56.400 -0.014 0.000 0.865 447 E CB -0.150 29.555 29.700 0.008 0.000 0.833 447 E HN 0.800 nan 8.360 nan 0.000 0.510 448 G N 2.144 110.886 108.800 -0.095 0.000 2.514 448 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 448 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 448 G C -2.015 172.827 174.900 -0.097 0.000 1.150 448 G CA -0.106 44.929 45.100 -0.109 0.000 0.959 448 G HN 0.232 nan 8.290 nan 0.000 0.556 449 P HA 0.605 nan 4.420 nan 0.000 0.274 449 P C 0.118 177.352 177.300 -0.110 0.000 1.256 449 P CA 0.173 63.192 63.100 -0.134 0.000 0.795 449 P CB 0.734 32.363 31.700 -0.119 0.000 1.038 450 I N -3.407 117.085 120.570 -0.130 0.000 3.108 450 I HA 0.507 4.677 4.170 -0.000 0.000 0.312 450 I C -0.758 175.345 176.117 -0.023 0.000 1.095 450 I CA -1.117 60.132 61.300 -0.085 0.000 1.000 450 I CB 2.087 39.994 38.000 -0.156 0.000 1.229 450 I HN -0.001 nan 8.210 nan 0.000 0.454 451 D N 2.672 123.091 120.400 0.031 0.000 2.339 451 D HA 0.135 4.774 4.640 -0.000 0.000 0.241 451 D C -1.355 175.044 176.300 0.164 0.000 1.183 451 D CA 0.262 54.313 54.000 0.085 0.000 0.859 451 D CB 1.145 41.987 40.800 0.070 0.000 1.067 451 D HN 0.452 nan 8.370 nan 0.000 0.484 452 Y N 3.613 123.952 120.300 0.064 0.000 2.341 452 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 452 Y C -0.976 175.065 175.900 0.234 0.000 0.997 452 Y CA -0.829 57.350 58.100 0.133 0.000 1.149 452 Y CB 0.341 38.859 38.460 0.098 0.000 1.171 452 Y HN 0.168 nan 8.280 nan 0.000 0.494 453 I N 9.053 129.582 120.570 -0.069 0.000 2.354 453 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 453 I C -0.779 175.175 176.117 -0.272 0.000 0.989 453 I CA -0.601 60.611 61.300 -0.146 0.000 1.188 453 I CB 0.634 38.606 38.000 -0.046 0.000 1.342 453 I HN 0.588 nan 8.210 nan 0.000 0.457 454 Y N 2.446 122.499 120.300 -0.411 0.000 2.728 454 Y HA 0.889 5.439 4.550 -0.000 0.000 0.330 454 Y C -0.610 175.236 175.900 -0.090 0.000 1.234 454 Y CA -1.434 56.490 58.100 -0.294 0.000 1.070 454 Y CB 1.018 39.234 38.460 -0.407 0.000 1.300 454 Y HN 0.512 nan 8.280 nan 0.000 0.467 455 T N -2.299 112.263 114.554 0.013 0.000 2.893 455 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 455 T C -0.526 174.267 174.700 0.156 0.000 1.028 455 T CA 0.022 62.104 62.100 -0.030 0.000 0.995 455 T CB 0.944 69.789 68.868 -0.037 0.000 1.051 455 T HN 1.147 nan 8.240 nan 0.000 0.470 461 T N 0.860 115.129 114.554 -0.476 0.000 2.859 461 T HA 0.874 5.224 4.350 -0.000 0.000 0.281 461 T C -0.687 173.492 174.700 -0.870 0.000 1.005 461 T CA -0.243 61.526 62.100 -0.552 0.000 1.025 461 T CB 0.882 69.558 68.868 -0.321 0.000 0.977 461 T HN 0.603 nan 8.240 nan 0.000 0.458 462 H N 0.314 119.024 119.070 -0.601 0.000 2.907 462 H HA 0.730 5.286 4.556 -0.000 0.000 0.361 462 H C -0.371 174.720 175.328 -0.395 0.000 1.194 462 H CA -0.812 54.951 56.048 -0.475 0.000 1.152 462 H CB 1.955 31.438 29.762 -0.465 0.000 1.867 462 H HN 0.708 nan 8.280 nan 0.000 0.561 463 T N 1.852 116.413 114.554 0.011 0.000 2.876 463 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 463 T C -1.159 173.647 174.700 0.177 0.000 1.014 463 T CA -0.616 61.536 62.100 0.087 0.000 0.986 463 T CB 1.122 70.014 68.868 0.040 0.000 1.021 463 T HN 0.120 nan 8.240 nan 0.000 0.458 464 L N 2.217 123.578 121.223 0.231 0.000 2.424 464 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 464 L C -0.435 176.529 176.870 0.156 0.000 0.995 464 L CA -0.955 54.001 54.840 0.195 0.000 0.821 464 L CB 2.044 44.246 42.059 0.239 0.000 1.383 464 L HN 0.412 nan 8.230 nan 0.000 0.410 465 K N 2.727 123.176 120.400 0.081 0.000 2.339 465 K HA 0.422 4.741 4.320 -0.000 0.000 0.286 465 K C -0.702 175.892 176.600 -0.010 0.000 1.050 465 K CA -0.465 55.840 56.287 0.028 0.000 0.956 465 K CB 0.809 33.306 32.500 -0.005 0.000 0.990 465 K HN 0.310 nan 8.250 nan 0.000 0.475 466 K N 2.367 122.730 120.400 -0.061 0.000 2.469 466 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 466 K C -0.213 176.237 176.600 -0.251 0.000 0.939 466 K CA -0.830 55.361 56.287 -0.160 0.000 0.812 466 K CB 2.233 34.624 32.500 -0.181 0.000 1.301 466 K HN 0.316 nan 8.250 nan 0.000 0.433 467 K N 1.467 121.657 120.400 -0.350 0.000 2.270 467 K HA 0.197 4.517 4.320 -0.000 0.000 0.276 467 K C 0.033 176.461 176.600 -0.287 0.000 1.023 467 K CA -0.078 55.985 56.287 -0.374 0.000 0.955 467 K CB 0.641 32.749 32.500 -0.652 0.000 0.975 467 K HN 0.664 nan 8.250 nan 0.000 0.471 468 T N 0.105 114.508 114.554 -0.252 0.000 2.795 468 T HA 0.218 4.567 4.350 -0.000 0.000 0.282 468 T C -0.326 174.322 174.700 -0.087 0.000 0.980 468 T CA -0.971 60.904 62.100 -0.375 0.000 1.012 468 T CB 1.609 70.145 68.868 -0.553 0.000 0.936 468 T HN 0.332 nan 8.240 nan 0.000 0.457 469 Q N 1.808 121.497 119.800 -0.186 0.000 2.325 469 Q HA 0.654 4.994 4.340 -0.000 0.000 0.262 469 Q C 0.116 175.997 176.000 -0.198 0.000 0.968 469 Q CA -0.299 55.266 55.803 -0.397 0.000 0.877 469 Q CB 1.165 29.094 28.738 -1.349 0.000 1.253 469 Q HN 0.997 nan 8.270 nan 0.000 0.448 470 G N 1.740 110.504 108.800 -0.059 0.000 2.890 470 G HA2 0.226 4.186 3.960 -0.000 0.000 0.189 470 G HA3 0.226 4.186 3.960 -0.000 0.000 0.189 470 G C -0.547 174.335 174.900 -0.030 0.000 1.342 470 G CA -0.470 44.616 45.100 -0.023 0.000 1.026 470 G HN 0.688 nan 8.290 nan 0.000 0.579 471 H N -0.323 118.808 119.070 0.103 0.000 2.998 471 H HA 0.119 4.674 4.556 -0.000 0.000 0.353 471 H C 1.051 176.180 175.328 -0.331 0.000 1.099 471 H CA 0.885 56.896 56.048 -0.063 0.000 1.393 471 H CB 1.127 30.894 29.762 0.009 0.000 1.343 471 H HN 0.408 nan 8.280 nan 0.000 0.609 472 R N 1.077 121.283 120.500 -0.489 0.000 2.342 472 R HA 0.130 4.470 4.340 -0.000 0.000 0.204 472 R C -0.326 175.255 176.300 -1.199 0.000 0.882 472 R CA 0.201 55.790 56.100 -0.851 0.000 1.041 472 R CB 0.812 30.493 30.300 -1.032 0.000 1.188 472 R HN 0.187 nan 8.270 nan 0.000 0.598 473 F N 0.064 119.666 119.950 -0.580 0.000 2.382 473 F HA 0.337 4.864 4.527 -0.000 0.000 0.361 473 F C -0.012 175.577 175.800 -0.353 0.000 1.109 473 F CA -1.142 56.665 58.000 -0.322 0.000 1.031 473 F CB 0.968 39.936 39.000 -0.053 0.000 1.234 473 F HN -0.145 nan 8.300 nan 0.000 0.445 474 F N 1.484 121.530 119.950 0.160 0.000 2.695 474 F HA 0.231 4.757 4.527 -0.000 0.000 0.303 474 F C 0.676 176.067 175.800 -0.682 0.000 1.091 474 F CA -0.362 57.623 58.000 -0.026 0.000 1.300 474 F CB -0.045 38.927 39.000 -0.047 0.000 1.071 474 F HN 0.382 nan 8.300 nan 0.000 0.578 475 N N -1.786 116.529 118.700 -0.642 0.000 3.020 475 N HA 0.224 4.964 4.740 -0.000 0.000 0.248 475 N C -1.099 174.030 175.510 -0.636 0.000 1.480 475 N CA -0.613 51.739 53.050 -1.162 0.000 0.874 475 N CB 1.060 39.224 38.487 -0.538 0.000 1.433 475 N HN -0.258 nan 8.380 nan 0.000 0.530 476 F N 0.283 119.956 119.950 -0.462 0.000 2.403 476 F HA 0.351 4.878 4.527 -0.000 0.000 0.320 476 F C -1.065 174.472 175.800 -0.439 0.000 1.176 476 F CA -1.672 56.035 58.000 -0.488 0.000 1.206 476 F CB -0.107 38.462 39.000 -0.719 0.000 1.235 476 F HN 0.378 nan 8.300 nan 0.000 0.565 477 P HA -0.154 nan 4.420 nan 0.000 0.219 477 P C 0.547 177.800 177.300 -0.078 0.000 1.146 477 P CA 1.536 64.533 63.100 -0.172 0.000 0.808 477 P CB -0.014 31.585 31.700 -0.169 0.000 0.779 478 D N -1.418 118.942 120.400 -0.067 0.000 2.336 478 D HA -0.023 4.616 4.640 -0.000 0.000 0.228 478 D C 0.364 176.666 176.300 0.003 0.000 1.120 478 D CA -0.081 53.929 54.000 0.017 0.000 0.839 478 D CB -0.409 40.439 40.800 0.081 0.000 0.932 478 D HN -0.108 nan 8.370 nan 0.000 0.509 479 K N -0.889 119.494 120.400 -0.028 0.000 3.472 479 K HA -0.144 4.175 4.320 -0.000 0.000 0.315 479 K C -0.168 176.401 176.600 -0.053 0.000 1.320 479 K CA 0.442 56.700 56.287 -0.048 0.000 0.962 479 K CB -2.832 29.651 32.500 -0.028 0.000 1.251 479 K HN 0.265 nan 8.250 nan 0.000 0.443 480 S N 0.855 116.558 115.700 0.004 0.000 2.549 480 S HA 0.340 4.810 4.470 -0.000 0.000 0.286 480 S C 0.819 175.379 174.600 -0.066 0.000 1.314 480 S CA 0.191 58.417 58.200 0.042 0.000 1.062 480 S CB 0.985 64.288 63.200 0.172 0.000 0.865 480 S HN 0.432 nan 8.310 nan 0.000 0.498 481 A N 3.107 125.865 122.820 -0.103 0.000 2.483 481 A HA 0.400 4.720 4.320 -0.000 0.000 0.238 481 A C -0.075 177.387 177.584 -0.203 0.000 1.070 481 A CA -0.198 51.701 52.037 -0.230 0.000 0.770 481 A CB -0.231 18.703 19.000 -0.109 0.000 1.008 481 A HN 0.577 nan 8.150 nan 0.000 0.497 482 F N 0.536 120.260 119.950 -0.376 0.000 2.572 482 F HA 0.375 4.902 4.527 -0.000 0.000 0.370 482 F C 1.165 176.925 175.800 -0.065 0.000 1.103 482 F CA -0.301 57.393 58.000 -0.509 0.000 1.286 482 F CB -0.002 38.731 39.000 -0.445 0.000 1.105 482 F HN 0.814 nan 8.300 nan 0.000 0.583 483 C N 2.566 122.069 119.300 0.339 0.000 3.288 483 C HA 0.751 5.211 4.460 -0.000 0.000 0.318 483 C C -2.962 172.188 174.990 0.267 0.000 1.356 483 C CA -2.493 56.661 59.018 0.226 0.000 1.359 483 C CB 1.761 29.588 27.740 0.145 0.000 1.688 483 C HN 0.528 nan 8.230 nan 0.000 0.467 484 P HA 0.274 nan 4.420 nan 0.000 0.272 484 P C -0.353 176.981 177.300 0.057 0.000 1.223 484 P CA 0.589 63.803 63.100 0.190 0.000 0.784 484 P CB 0.251 31.993 31.700 0.071 0.000 0.923 485 N N -1.887 116.859 118.700 0.077 0.000 2.740 485 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 485 N C -0.283 174.931 175.510 -0.494 0.000 1.062 485 N CA 0.844 53.622 53.050 -0.453 0.000 0.704 485 N CB -1.864 36.191 38.487 -0.720 0.000 0.968 485 N HN 0.418 nan 8.380 nan 0.000 0.547 486 S N 0.190 115.688 115.700 -0.336 0.000 2.565 486 S HA 0.198 4.668 4.470 -0.000 0.000 0.274 486 S C 1.592 176.050 174.600 -0.237 0.000 1.309 486 S CA -0.252 57.633 58.200 -0.524 0.000 1.043 486 S CB 1.116 63.644 63.200 -1.120 0.000 0.939 486 S HN 0.364 nan 8.310 nan 0.000 0.504 487 K N 3.144 123.362 120.400 -0.303 0.000 2.218 487 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 487 K C 0.793 177.181 176.600 -0.354 0.000 1.046 487 K CA 1.913 58.007 56.287 -0.322 0.000 0.933 487 K CB -0.555 31.615 32.500 -0.550 0.000 0.728 487 K HN 0.733 nan 8.250 nan 0.000 0.454 488 Y N 0.030 119.992 120.300 -0.563 0.000 2.571 488 Y HA -0.088 4.462 4.550 -0.000 0.000 0.294 488 Y C 1.375 177.295 175.900 0.032 0.000 1.141 488 Y CA 0.627 58.473 58.100 -0.422 0.000 1.308 488 Y CB -0.169 37.760 38.460 -0.885 0.000 1.002 488 Y HN 0.062 nan 8.280 nan 0.000 0.551 489 Y N -0.744 119.645 120.300 0.148 0.000 2.475 489 Y HA 0.124 4.674 4.550 -0.000 0.000 0.289 489 Y C 0.764 176.743 175.900 0.132 0.000 1.121 489 Y CA -0.486 57.744 58.100 0.216 0.000 1.257 489 Y CB -0.457 38.148 38.460 0.243 0.000 1.026 489 Y HN -0.100 nan 8.280 nan 0.000 0.555 490 L N -0.110 121.222 121.223 0.181 0.000 2.334 490 L HA 0.236 4.576 4.340 -0.000 0.000 0.277 490 L C -0.509 176.360 176.870 -0.002 0.000 1.075 490 L CA -0.988 53.877 54.840 0.042 0.000 0.804 490 L CB 0.491 42.462 42.059 -0.146 0.000 1.174 490 L HN -0.050 nan 8.230 nan 0.000 0.438 491 Y N 2.033 122.119 120.300 -0.356 0.000 2.457 491 Y HA 0.223 4.773 4.550 -0.000 0.000 0.341 491 Y C 0.445 176.000 175.900 -0.576 0.000 1.240 491 Y CA -0.054 57.686 58.100 -0.599 0.000 1.437 491 Y CB 0.481 38.236 38.460 -1.175 0.000 1.328 491 Y HN 0.414 nan 8.280 nan 0.000 0.588 492 R N 2.568 122.936 120.500 -0.219 0.000 2.599 492 R HA 0.484 4.824 4.340 -0.000 0.000 0.295 492 R C -0.951 175.342 176.300 -0.011 0.000 0.963 492 R CA -1.045 54.977 56.100 -0.129 0.000 0.883 492 R CB 1.771 31.885 30.300 -0.311 0.000 1.171 492 R HN 0.591 nan 8.270 nan 0.000 0.450 493 I N 2.412 122.933 120.570 -0.081 0.000 2.845 493 I HA -0.113 4.057 4.170 -0.000 0.000 0.296 493 I C 1.311 177.101 176.117 -0.546 0.000 1.216 493 I CA 0.627 61.590 61.300 -0.562 0.000 1.438 493 I CB 0.290 38.025 38.000 -0.441 0.000 1.342 493 I HN 0.678 nan 8.210 nan 0.000 0.577 494 T N 1.004 115.081 114.554 -0.795 0.000 2.856 494 T HA 0.039 4.389 4.350 -0.000 0.000 0.306 494 T C 0.840 175.337 174.700 -0.339 0.000 1.062 494 T CA -0.736 61.084 62.100 -0.467 0.000 1.083 494 T CB 0.962 69.575 68.868 -0.426 0.000 0.984 494 T HN 0.516 nan 8.240 nan 0.000 0.542 495 D N 1.099 121.362 120.400 -0.229 0.000 2.123 495 D HA -0.138 4.501 4.640 -0.000 0.000 0.196 495 D C 2.483 178.699 176.300 -0.139 0.000 0.992 495 D CA 1.946 55.846 54.000 -0.167 0.000 0.833 495 D CB -0.589 40.132 40.800 -0.132 0.000 0.954 495 D HN 0.773 nan 8.370 nan 0.000 0.455 496 S N 0.504 116.127 115.700 -0.129 0.000 2.368 496 S HA -0.221 4.248 4.470 -0.000 0.000 0.225 496 S C 1.980 176.524 174.600 -0.093 0.000 1.030 496 S CA 1.414 59.564 58.200 -0.084 0.000 0.999 496 S CB -0.346 62.828 63.200 -0.043 0.000 0.844 496 S HN 0.150 nan 8.310 nan 0.000 0.459 497 E N 1.753 121.857 120.200 -0.161 0.000 2.077 497 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 497 E C 1.993 178.507 176.600 -0.144 0.000 0.989 497 E CA 1.512 57.826 56.400 -0.144 0.000 0.800 497 E CB -0.402 29.123 29.700 -0.291 0.000 0.746 497 E HN 0.728 nan 8.360 nan 0.000 0.452 498 E N -0.168 119.934 120.200 -0.164 0.000 2.153 498 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 498 E C 2.074 178.638 176.600 -0.059 0.000 0.988 498 E CA 0.950 57.290 56.400 -0.099 0.000 0.811 498 E CB -0.048 29.621 29.700 -0.052 0.000 0.746 498 E HN 0.364 nan 8.360 nan 0.000 0.466 499 L N 0.041 121.228 121.223 -0.061 0.000 2.068 499 L HA -0.050 4.289 4.340 -0.000 0.000 0.204 499 L C 2.534 179.383 176.870 -0.035 0.000 1.076 499 L CA 0.874 55.690 54.840 -0.041 0.000 0.753 499 L CB -0.318 41.717 42.059 -0.040 0.000 0.910 499 L HN 0.103 nan 8.230 nan 0.000 0.439 500 A N -0.572 122.226 122.820 -0.038 0.000 1.929 500 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 500 A C 1.233 178.802 177.584 -0.025 0.000 1.176 500 A CA 0.843 52.864 52.037 -0.026 0.000 0.628 500 A CB -0.403 18.585 19.000 -0.019 0.000 0.816 500 A HN 0.372 nan 8.150 nan 0.000 0.444 501 N N 0.592 119.270 118.700 -0.038 0.000 2.558 501 N HA 0.128 4.868 4.740 -0.000 0.000 0.233 501 N C 0.351 175.830 175.510 -0.051 0.000 1.038 501 N CA -0.209 52.818 53.050 -0.039 0.000 0.934 501 N CB 0.640 39.100 38.487 -0.045 0.000 1.175 501 N HN 0.109 nan 8.380 nan 0.000 0.512 502 K N 2.291 122.674 120.400 -0.029 0.000 2.439 502 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 502 K C 0.119 176.707 176.600 -0.019 0.000 1.041 502 K CA 0.638 56.913 56.287 -0.019 0.000 0.970 502 K CB 0.150 32.645 32.500 -0.009 0.000 0.773 502 K HN 0.575 nan 8.250 nan 0.000 0.479 503 N N 0.511 119.192 118.700 -0.033 0.000 2.203 503 N HA 0.009 4.749 4.740 -0.000 0.000 0.207 503 N C 1.152 176.618 175.510 -0.073 0.000 1.130 503 N CA -0.218 52.813 53.050 -0.032 0.000 0.861 503 N CB 0.264 38.738 38.487 -0.021 0.000 1.005 503 N HN -0.090 nan 8.380 nan 0.000 0.507 504 L N 0.189 121.317 121.223 -0.158 0.000 2.021 504 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 504 L C 0.479 177.125 176.870 -0.372 0.000 1.074 504 L CA 1.967 56.602 54.840 -0.342 0.000 0.760 504 L CB -0.343 41.348 42.059 -0.614 0.000 0.889 504 L HN 0.261 nan 8.230 nan 0.000 0.433 505 Y N -1.157 119.153 120.300 0.016 0.000 2.658 505 Y HA 0.194 4.744 4.550 -0.000 0.000 0.276 505 Y C 1.923 177.823 175.900 0.000 0.000 1.167 505 Y CA -0.267 57.847 58.100 0.024 0.000 1.230 505 Y CB -0.501 37.972 38.460 0.021 0.000 1.144 505 Y HN 0.185 nan 8.280 nan 0.000 0.529 506 K N 0.418 120.860 120.400 0.069 0.000 2.057 506 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 506 K C 0.721 177.300 176.600 -0.036 0.000 1.049 506 K CA 2.054 58.352 56.287 0.019 0.000 0.931 506 K CB 0.178 32.672 32.500 -0.010 0.000 0.714 506 K HN 0.233 nan 8.250 nan 0.000 0.440 507 D N -1.027 119.312 120.400 -0.101 0.000 2.277 507 D HA 0.018 4.658 4.640 -0.000 0.000 0.209 507 D C 0.040 175.994 176.300 -0.577 0.000 0.970 507 D CA 0.778 54.580 54.000 -0.330 0.000 0.874 507 D CB 0.306 40.874 40.800 -0.387 0.000 0.982 507 D HN 0.239 nan 8.370 nan 0.000 0.504 508 H N 0.258 119.383 119.070 0.093 0.000 2.744 508 H HA 0.284 4.839 4.556 -0.000 0.000 0.339 508 H C -2.363 173.069 175.328 0.174 0.000 1.004 508 H CA -1.588 54.527 56.048 0.111 0.000 1.257 508 H CB 2.202 32.027 29.762 0.106 0.000 1.552 508 H HN -0.034 nan 8.280 nan 0.000 0.522 509 P HA 0.086 nan 4.420 nan 0.000 0.274 509 P C 0.140 177.450 177.300 0.017 0.000 1.231 509 P CA -0.586 62.576 63.100 0.104 0.000 0.790 509 P CB 1.802 33.522 31.700 0.034 0.000 0.951 510 K N 2.305 122.477 120.400 -0.380 0.000 2.485 510 K HA 0.080 4.400 4.320 -0.000 0.000 0.277 510 K C 0.077 176.600 176.600 -0.128 0.000 0.990 510 K CA -0.263 55.712 56.287 -0.521 0.000 0.994 510 K CB -0.082 31.768 32.500 -1.083 0.000 0.906 510 K HN 0.398 nan 8.250 nan 0.000 0.488 511 L N 3.731 124.975 121.223 0.035 0.000 2.490 511 L HA -0.051 4.289 4.340 -0.000 0.000 0.274 511 L C 1.238 178.098 176.870 -0.017 0.000 1.201 511 L CA -0.033 54.825 54.840 0.031 0.000 0.869 511 L CB 0.942 43.009 42.059 0.013 0.000 1.123 511 L HN 0.815 nan 8.230 nan 0.000 0.484 512 S N 2.842 118.515 115.700 -0.045 0.000 2.555 512 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 512 S C 1.674 176.219 174.600 -0.091 0.000 0.978 512 S CA 0.420 58.588 58.200 -0.053 0.000 0.934 512 S CB -0.242 62.934 63.200 -0.041 0.000 0.766 512 S HN 0.709 nan 8.310 nan 0.000 0.533 513 I N -2.458 118.002 120.570 -0.182 0.000 2.676 513 I HA 0.012 4.181 4.170 -0.000 0.000 0.259 513 I C -0.259 175.687 176.117 -0.286 0.000 1.194 513 I CA 0.600 61.739 61.300 -0.270 0.000 1.473 513 I CB -0.399 37.382 38.000 -0.365 0.000 1.096 513 I HN 0.039 nan 8.210 nan 0.000 0.443 514 Y N 2.796 123.064 120.300 -0.054 0.000 2.336 514 Y HA 0.229 4.779 4.550 -0.000 0.000 0.335 514 Y C 1.785 177.645 175.900 -0.067 0.000 1.046 514 Y CA -0.432 57.630 58.100 -0.064 0.000 1.198 514 Y CB 1.011 39.406 38.460 -0.108 0.000 1.182 514 Y HN 0.065 nan 8.280 nan 0.000 0.502 515 T N -1.858 112.760 114.554 0.106 0.000 3.069 515 T HA 0.223 4.572 4.350 -0.000 0.000 0.252 515 T C 0.397 175.108 174.700 0.019 0.000 1.053 515 T CA -0.041 62.083 62.100 0.040 0.000 0.964 515 T CB 0.215 69.099 68.868 0.026 0.000 1.005 515 T HN 0.292 nan 8.240 nan 0.000 0.532 516 K N 0.000 120.407 120.400 0.012 0.000 2.780 516 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 516 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 516 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 516 K HN 0.000 nan 8.250 nan 0.000 0.543