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 1uh5_1_B DATA FIRST_RESID 96 DATA SEQUENCE NEDICFIAGI GDTNGYGWGI AKELSKRNVK IIFGIWPPVY NIFMKNYKNG DATA SEQUENCE KFDNDMIIDK DKKMNILDML PFDASFDTAN DIDEETKNNK RYNMLQNYTI DATA SEQUENCE EDVANLIHQK YGKINMLVHS LANAKEVQKD LLNTSRKGYL DALSKSSYSL DATA SEQUENCE ISLCKYFVNI MKPQSSIISL TYHASQKVVP GYGGGMSSAK AALESDTRVL DATA SEQUENCE AYHLGRNYNI RINTISAGPL KSRAATAINX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XTFIDYAIEY SEKYAPLRQK LLSTDIGSVA DATA SEQUENCE SFLLSRESRA ITGQTIYVDN GLNIMFLPD 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 96 N HA 0.000 nan 4.740 nan 0.000 0.220 96 N C 0.000 175.517 175.510 0.012 0.000 1.280 96 N CA 0.000 53.056 53.050 0.010 0.000 0.885 96 N CB 0.000 38.493 38.487 0.011 0.000 1.341 97 E N -0.656 119.552 120.200 0.013 0.000 3.828 97 E HA -0.123 4.227 4.350 -0.000 0.000 0.329 97 E C -0.632 175.978 176.600 0.016 0.000 0.788 97 E CA 0.813 57.224 56.400 0.019 0.000 1.266 97 E CB -2.471 nan 29.700 nan 0.000 1.643 97 E HN 0.991 nan 8.360 nan 0.000 0.409 98 D N -0.208 120.197 120.400 0.007 0.000 2.316 98 D HA 0.569 5.209 4.640 -0.000 0.000 0.245 98 D C 0.410 176.707 176.300 -0.006 0.000 1.171 98 D CA 0.029 54.031 54.000 0.003 0.000 0.856 98 D CB 0.730 41.529 40.800 -0.002 0.000 1.090 98 D HN 0.632 nan 8.370 nan 0.000 0.476 99 I N 1.770 122.341 120.570 0.001 0.000 2.465 99 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 99 I C -0.277 175.846 176.117 0.011 0.000 1.014 99 I CA -0.832 60.460 61.300 -0.013 0.000 1.093 99 I CB 2.244 40.234 38.000 -0.016 0.000 1.267 99 I HN 0.269 nan 8.210 nan 0.000 0.431 100 C N 6.990 126.291 119.300 0.003 0.000 2.408 100 C HA 0.547 5.007 4.460 -0.000 0.000 0.321 100 C C -0.635 174.406 174.990 0.086 0.000 1.245 100 C CA -0.719 58.317 59.018 0.030 0.000 1.523 100 C CB 0.579 28.314 27.740 -0.009 0.000 2.178 100 C HN 0.736 nan 8.230 nan 0.000 0.488 101 F N 7.039 126.945 119.950 -0.073 0.000 2.404 101 F HA 0.687 5.214 4.527 -0.000 0.000 0.354 101 F C -0.344 175.368 175.800 -0.147 0.000 1.122 101 F CA -0.656 57.285 58.000 -0.099 0.000 1.080 101 F CB 0.567 39.499 39.000 -0.113 0.000 1.131 101 F HN 0.505 nan 8.300 nan 0.000 0.471 102 I N 6.930 127.139 120.570 -0.603 0.000 2.330 102 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 102 I C -0.209 175.343 176.117 -0.943 0.000 1.025 102 I CA -0.634 60.306 61.300 -0.600 0.000 1.197 102 I CB 1.303 39.139 38.000 -0.274 0.000 1.358 102 I HN 0.701 nan 8.210 nan 0.000 0.467 103 A N 5.097 127.323 122.820 -0.991 0.000 2.279 103 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 103 A C 0.684 178.020 177.584 -0.413 0.000 1.300 103 A CA -0.065 51.484 52.037 -0.812 0.000 0.925 103 A CB 0.210 18.745 19.000 -0.776 0.000 1.152 103 A HN 1.054 nan 8.150 nan 0.000 0.544 104 G N 1.907 110.539 108.800 -0.280 0.000 2.857 104 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.166 104 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.166 104 G C -0.733 174.015 174.900 -0.254 0.000 1.060 104 G CA -0.416 44.544 45.100 -0.233 0.000 0.976 104 G HN 0.759 nan 8.290 nan 0.000 0.549 105 I N 0.628 121.020 120.570 -0.296 0.000 2.512 105 I HA 0.581 4.751 4.170 -0.000 0.000 0.287 105 I C 0.995 176.864 176.117 -0.413 0.000 1.069 105 I CA -0.321 60.738 61.300 -0.403 0.000 1.056 105 I CB 2.126 39.686 38.000 -0.735 0.000 1.229 105 I HN 0.291 nan 8.210 nan 0.000 0.429 106 G N 3.868 112.516 108.800 -0.253 0.000 3.342 106 G HA2 0.323 4.283 3.960 -0.000 0.000 0.252 106 G HA3 0.323 4.283 3.960 -0.000 0.000 0.252 106 G C -0.391 174.584 174.900 0.124 0.000 1.011 106 G CA 0.248 45.280 45.100 -0.113 0.000 0.869 106 G HN 0.701 nan 8.290 nan 0.000 0.514 107 D N -2.522 117.910 120.400 0.053 0.000 3.010 107 D HA 0.197 4.837 4.640 -0.000 0.000 0.353 107 D C 0.510 176.600 176.300 -0.350 0.000 1.415 107 D CA 0.295 54.296 54.000 0.002 0.000 0.864 107 D CB -0.115 40.681 40.800 -0.007 0.000 1.445 107 D HN -0.024 nan 8.370 nan 0.000 0.516 108 T N -3.220 110.898 114.554 -0.727 0.000 3.145 108 T HA 0.247 4.597 4.350 -0.000 0.000 0.255 108 T C 0.077 174.482 174.700 -0.493 0.000 1.039 108 T CA -0.258 61.172 62.100 -1.116 0.000 0.928 108 T CB -0.552 67.268 68.868 -1.747 0.000 1.029 108 T HN 0.353 nan 8.240 nan 0.000 0.554 109 N N 1.089 119.632 118.700 -0.262 0.000 2.236 109 N HA 0.220 4.960 4.740 -0.000 0.000 0.196 109 N C 0.893 176.317 175.510 -0.143 0.000 1.114 109 N CA 0.043 52.996 53.050 -0.162 0.000 0.859 109 N CB 0.933 39.347 38.487 -0.122 0.000 0.982 109 N HN 0.609 nan 8.380 nan 0.000 0.493 110 G N -0.793 107.941 108.800 -0.109 0.000 2.753 110 G HA2 0.298 4.258 3.960 -0.000 0.000 0.285 110 G HA3 0.298 4.258 3.960 -0.000 0.000 0.285 110 G C 0.003 174.848 174.900 -0.091 0.000 1.344 110 G CA -0.332 44.687 45.100 -0.135 0.000 1.050 110 G HN -0.045 nan 8.290 nan 0.000 0.532 111 Y N 0.510 120.811 120.300 0.002 0.000 2.373 111 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 111 Y C 2.862 178.752 175.900 -0.016 0.000 1.129 111 Y CA 1.165 59.267 58.100 0.003 0.000 1.226 111 Y CB -0.412 38.042 38.460 -0.011 0.000 1.000 111 Y HN 0.516 nan 8.280 nan 0.000 0.549 112 G N -0.410 108.445 108.800 0.092 0.000 2.440 112 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 112 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 112 G C 1.658 176.536 174.900 -0.037 0.000 1.154 112 G CA 0.740 45.816 45.100 -0.040 0.000 0.767 112 G HN 0.542 nan 8.290 nan 0.000 0.552 113 W N 1.807 123.014 121.300 -0.154 0.000 2.418 113 W HA -0.022 4.638 4.660 -0.000 0.000 0.292 113 W C 2.334 178.840 176.519 -0.021 0.000 1.213 113 W CA 1.294 58.568 57.345 -0.118 0.000 1.283 113 W CB -0.345 29.037 29.460 -0.131 0.000 1.119 113 W HN 0.237 nan 8.180 nan 0.000 0.542 114 G N 0.991 109.899 108.800 0.179 0.000 2.422 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 114 G C 1.548 176.472 174.900 0.040 0.000 1.146 114 G CA 1.096 46.274 45.100 0.131 0.000 0.769 114 G HN 0.265 nan 8.290 nan 0.000 0.547 115 I N 1.164 121.750 120.570 0.026 0.000 2.315 115 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 115 I C 3.257 179.333 176.117 -0.067 0.000 1.117 115 I CA 0.818 62.109 61.300 -0.015 0.000 1.404 115 I CB -0.165 37.820 38.000 -0.025 0.000 1.071 115 I HN 0.239 nan 8.210 nan 0.000 0.419 116 A N 1.033 123.775 122.820 -0.131 0.000 1.902 116 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 116 A C 2.318 179.783 177.584 -0.199 0.000 1.181 116 A CA 1.590 53.532 52.037 -0.160 0.000 0.623 116 A CB -0.424 18.453 19.000 -0.205 0.000 0.818 116 A HN 0.304 nan 8.150 nan 0.000 0.443 117 K N -0.480 119.766 120.400 -0.257 0.000 2.026 117 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 117 K C 1.959 178.516 176.600 -0.072 0.000 1.048 117 K CA 1.418 57.604 56.287 -0.169 0.000 0.929 117 K CB -0.176 32.260 32.500 -0.106 0.000 0.713 117 K HN 0.393 nan 8.250 nan 0.000 0.439 118 E N 1.027 121.202 120.200 -0.042 0.000 2.110 118 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 118 E C 2.137 178.727 176.600 -0.017 0.000 0.988 118 E CA 0.884 57.277 56.400 -0.012 0.000 0.804 118 E CB -0.153 29.552 29.700 0.008 0.000 0.745 118 E HN 0.313 nan 8.360 nan 0.000 0.458 119 L N 0.668 121.871 121.223 -0.033 0.000 2.093 119 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 119 L C 2.492 179.341 176.870 -0.035 0.000 1.085 119 L CA 0.831 55.653 54.840 -0.030 0.000 0.755 119 L CB -0.316 41.720 42.059 -0.039 0.000 0.904 119 L HN 0.017 nan 8.230 nan 0.000 0.435 120 S N -0.160 115.508 115.700 -0.053 0.000 2.383 120 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 120 S C 1.887 176.472 174.600 -0.026 0.000 1.030 120 S CA 1.258 59.427 58.200 -0.050 0.000 1.002 120 S CB -0.126 63.031 63.200 -0.070 0.000 0.829 120 S HN 0.366 nan 8.310 nan 0.000 0.467 121 K N 0.523 120.913 120.400 -0.017 0.000 2.152 121 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 121 K C 1.558 178.158 176.600 0.000 0.000 1.048 121 K CA 0.971 57.256 56.287 -0.003 0.000 0.933 121 K CB -0.075 32.428 32.500 0.004 0.000 0.721 121 K HN 0.053 nan 8.250 nan 0.000 0.447 122 R N 0.939 121.438 120.500 -0.002 0.000 2.356 122 R HA 0.118 4.458 4.340 -0.000 0.000 0.234 122 R C -0.325 175.974 176.300 -0.002 0.000 0.929 122 R CA 0.036 56.138 56.100 0.003 0.000 1.084 122 R CB -0.296 30.009 30.300 0.008 0.000 1.105 122 R HN 0.196 nan 8.270 nan 0.000 0.515 123 N N -0.793 117.902 118.700 -0.008 0.000 2.747 123 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 123 N C -0.938 174.562 175.510 -0.017 0.000 1.107 123 N CA 0.781 53.825 53.050 -0.011 0.000 0.707 123 N CB -1.610 36.875 38.487 -0.003 0.000 1.054 123 N HN 0.014 nan 8.380 nan 0.000 0.555 124 V N 0.333 120.232 119.914 -0.025 0.000 2.546 124 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 124 V C 1.090 177.155 176.094 -0.049 0.000 1.050 124 V CA -0.205 62.077 62.300 -0.030 0.000 0.981 124 V CB 1.535 33.341 31.823 -0.029 0.000 0.990 124 V HN 0.375 nan 8.190 nan 0.000 0.474 125 K N 4.980 125.347 120.400 -0.055 0.000 2.276 125 K HA 0.603 4.923 4.320 -0.000 0.000 0.283 125 K C -0.647 175.886 176.600 -0.111 0.000 1.044 125 K CA -0.409 55.825 56.287 -0.088 0.000 0.944 125 K CB 0.460 32.906 32.500 -0.090 0.000 1.012 125 K HN 0.543 nan 8.250 nan 0.000 0.472 126 I N 2.420 122.894 120.570 -0.159 0.000 2.460 126 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 126 I C 0.058 176.033 176.117 -0.238 0.000 0.989 126 I CA -1.617 59.579 61.300 -0.173 0.000 1.173 126 I CB 1.367 39.238 38.000 -0.216 0.000 1.338 126 I HN 0.611 nan 8.210 nan 0.000 0.456 127 I N 5.525 126.044 120.570 -0.086 0.000 2.439 127 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 127 I C -0.555 175.704 176.117 0.238 0.000 1.021 127 I CA -0.381 60.925 61.300 0.010 0.000 1.091 127 I CB 1.639 39.715 38.000 0.125 0.000 1.242 127 I HN 0.309 nan 8.210 nan 0.000 0.439 128 F N 3.445 123.412 119.950 0.027 0.000 2.396 128 F HA 0.491 5.018 4.527 -0.000 0.000 0.343 128 F C 1.065 176.891 175.800 0.043 0.000 1.104 128 F CA -0.834 57.129 58.000 -0.062 0.000 1.161 128 F CB 1.750 40.711 39.000 -0.065 0.000 1.146 128 F HN 0.455 nan 8.300 nan 0.000 0.522 129 G N 4.973 113.778 108.800 0.009 0.000 2.468 129 G HA2 0.610 4.570 3.960 -0.000 0.000 0.315 129 G HA3 0.610 4.570 3.960 -0.000 0.000 0.315 129 G C -1.016 173.965 174.900 0.136 0.000 1.203 129 G CA -0.459 44.710 45.100 0.115 0.000 0.962 129 G HN 0.561 nan 8.290 nan 0.000 0.476 130 I N 1.885 122.610 120.570 0.258 0.000 2.378 130 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 130 I C -0.354 175.942 176.117 0.298 0.000 0.992 130 I CA -1.020 60.397 61.300 0.196 0.000 1.154 130 I CB 1.992 40.109 38.000 0.196 0.000 1.315 130 I HN 0.426 nan 8.210 nan 0.000 0.448 131 W N 9.608 130.928 121.300 0.033 0.000 2.347 131 W HA 0.149 4.809 4.660 -0.000 0.000 0.333 131 W C -1.906 174.573 176.519 -0.067 0.000 1.383 131 W CA -1.708 55.622 57.345 -0.025 0.000 1.283 131 W CB 0.285 29.724 29.460 -0.035 0.000 1.253 131 W HN 0.400 nan 8.180 nan 0.000 0.563 132 P HA -0.238 nan 4.420 nan 0.000 0.216 132 P C -1.203 175.771 177.300 -0.545 0.000 1.154 132 P CA 2.879 65.614 63.100 -0.608 0.000 0.865 132 P CB -0.724 30.140 31.700 -1.394 0.000 0.789 133 P HA -0.130 nan 4.420 nan 0.000 0.218 133 P C 1.124 178.281 177.300 -0.239 0.000 1.146 133 P CA 1.413 64.189 63.100 -0.541 0.000 0.813 133 P CB -0.360 30.804 31.700 -0.893 0.000 0.778 134 V N -6.519 113.329 119.914 -0.109 0.000 3.380 134 V HA 0.210 4.330 4.120 -0.000 0.000 0.307 134 V C 1.741 177.927 176.094 0.153 0.000 1.434 134 V CA -0.313 62.021 62.300 0.057 0.000 1.075 134 V CB -1.318 30.585 31.823 0.134 0.000 0.954 134 V HN -0.061 nan 8.190 nan 0.000 0.444 135 Y N 2.999 123.296 120.300 -0.004 0.000 2.097 135 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 135 Y C 2.180 178.168 175.900 0.146 0.000 1.152 135 Y CA 2.674 60.815 58.100 0.069 0.000 1.136 135 Y CB -0.437 38.012 38.460 -0.019 0.000 0.975 135 Y HN 0.387 nan 8.280 nan 0.000 0.498 136 N N 0.376 119.084 118.700 0.013 0.000 2.120 136 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 136 N C 2.048 177.543 175.510 -0.025 0.000 1.024 136 N CA 1.597 54.611 53.050 -0.060 0.000 0.852 136 N CB -0.518 37.983 38.487 0.024 0.000 1.003 136 N HN 0.620 nan 8.380 nan 0.000 0.424 137 I N -0.694 119.898 120.570 0.037 0.000 2.286 137 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 137 I C 1.800 177.973 176.117 0.094 0.000 1.115 137 I CA 1.104 62.434 61.300 0.050 0.000 1.392 137 I CB -0.078 37.964 38.000 0.070 0.000 1.065 137 I HN 0.029 nan 8.210 nan 0.000 0.418 138 F N 1.251 121.219 119.950 0.030 0.000 2.075 138 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 138 F C 2.395 178.276 175.800 0.136 0.000 1.113 138 F CA 1.812 59.898 58.000 0.144 0.000 1.218 138 F CB -0.253 38.820 39.000 0.123 0.000 0.984 138 F HN 0.000 nan 8.300 nan 0.000 0.472 139 M N 1.048 120.699 119.600 0.087 0.000 2.080 139 M HA -0.200 4.279 4.480 -0.000 0.000 0.260 139 M C 2.504 178.807 176.300 0.005 0.000 1.068 139 M CA 2.313 57.631 55.300 0.030 0.000 1.109 139 M CB -1.824 30.693 32.600 -0.138 0.000 1.342 139 M HN 0.232 nan 8.290 nan 0.000 0.405 140 K N 1.001 121.369 120.400 -0.053 0.000 2.001 140 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 140 K C 1.684 178.180 176.600 -0.174 0.000 1.050 140 K CA 2.085 58.320 56.287 -0.086 0.000 0.934 140 K CB -1.775 30.680 32.500 -0.076 0.000 0.718 140 K HN 0.483 nan 8.250 nan 0.000 0.443 141 N N -0.762 117.774 118.700 -0.273 0.000 2.061 141 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 141 N C 1.792 176.903 175.510 -0.665 0.000 1.030 141 N CA 1.863 54.579 53.050 -0.557 0.000 0.856 141 N CB -0.547 37.434 38.487 -0.844 0.000 1.023 141 N HN 0.640 nan 8.380 nan 0.000 0.424 142 Y N 2.152 122.088 120.300 -0.608 0.000 2.097 142 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 142 Y C 2.669 178.462 175.900 -0.179 0.000 1.152 142 Y CA 2.875 60.794 58.100 -0.301 0.000 1.136 142 Y CB -0.744 37.675 38.460 -0.068 0.000 0.975 142 Y HN 0.117 nan 8.280 nan 0.000 0.498 143 K N 0.587 120.863 120.400 -0.206 0.000 2.063 143 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 143 K C 1.603 178.053 176.600 -0.250 0.000 1.048 143 K CA 1.859 58.001 56.287 -0.242 0.000 0.928 143 K CB -1.231 31.218 32.500 -0.084 0.000 0.713 143 K HN 0.613 nan 8.250 nan 0.000 0.442 144 N N 0.033 118.593 118.700 -0.233 0.000 2.575 144 N HA 0.042 4.782 4.740 -0.000 0.000 0.192 144 N C 1.028 176.398 175.510 -0.233 0.000 1.200 144 N CA 0.902 53.828 53.050 -0.207 0.000 0.897 144 N CB 0.152 38.522 38.487 -0.195 0.000 0.990 144 N HN 0.679 nan 8.380 nan 0.000 0.449 145 G N 0.504 109.129 108.800 -0.290 0.000 2.249 145 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.273 145 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.273 145 G C 1.127 175.886 174.900 -0.236 0.000 1.036 145 G CA 1.014 45.967 45.100 -0.245 0.000 0.824 145 G HN 0.612 nan 8.290 nan 0.000 0.504 146 K N -0.929 119.232 120.400 -0.399 0.000 2.432 146 K HA 0.482 4.802 4.320 -0.000 0.000 0.196 146 K C 1.456 177.859 176.600 -0.328 0.000 1.038 146 K CA 1.511 57.537 56.287 -0.435 0.000 0.986 146 K CB -0.278 31.840 32.500 -0.638 0.000 0.782 146 K HN 0.577 nan 8.250 nan 0.000 0.485 147 F N 0.970 120.874 119.950 -0.078 0.000 2.661 147 F HA 0.210 4.737 4.527 -0.000 0.000 0.306 147 F C 1.058 176.902 175.800 0.074 0.000 1.094 147 F CA -1.321 56.653 58.000 -0.042 0.000 1.254 147 F CB 0.433 39.417 39.000 -0.028 0.000 1.040 147 F HN 0.118 nan 8.300 nan 0.000 0.562 148 D N 0.789 121.287 120.400 0.163 0.000 2.123 148 D HA -0.226 4.414 4.640 -0.000 0.000 0.196 148 D C 2.177 178.567 176.300 0.149 0.000 0.992 148 D CA 1.681 55.762 54.000 0.134 0.000 0.833 148 D CB -0.567 40.256 40.800 0.038 0.000 0.954 148 D HN 0.453 nan 8.370 nan 0.000 0.455 149 N N 1.550 120.323 118.700 0.121 0.000 2.106 149 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 149 N C 1.606 177.211 175.510 0.159 0.000 1.029 149 N CA 1.626 54.742 53.050 0.109 0.000 0.848 149 N CB -0.634 37.895 38.487 0.070 0.000 1.007 149 N HN 0.059 nan 8.380 nan 0.000 0.423 150 D N -0.275 120.244 120.400 0.197 0.000 2.264 150 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 150 D C 1.661 178.262 176.300 0.502 0.000 0.966 150 D CA 0.608 54.773 54.000 0.276 0.000 0.864 150 D CB -0.184 40.653 40.800 0.062 0.000 0.933 150 D HN 0.598 nan 8.370 nan 0.000 0.499 151 M N 0.080 119.956 119.600 0.460 0.000 2.595 151 M HA 0.019 4.499 4.480 -0.000 0.000 0.248 151 M C 0.159 176.592 176.300 0.221 0.000 1.119 151 M CA 0.183 55.727 55.300 0.407 0.000 1.079 151 M CB 0.552 33.386 32.600 0.389 0.000 1.472 151 M HN -0.159 nan 8.290 nan 0.000 0.501 152 I N 1.709 122.392 120.570 0.189 0.000 2.618 152 I HA 0.126 4.295 4.170 -0.000 0.000 0.284 152 I C 0.066 176.245 176.117 0.104 0.000 1.146 152 I CA 0.432 61.805 61.300 0.122 0.000 1.425 152 I CB -0.181 37.879 38.000 0.101 0.000 1.383 152 I HN 0.121 nan 8.210 nan 0.000 0.562 153 I N 2.981 123.594 120.570 0.072 0.000 3.074 153 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 153 I C 0.803 176.944 176.117 0.040 0.000 1.153 153 I CA -0.048 61.283 61.300 0.052 0.000 0.993 153 I CB 1.883 39.902 38.000 0.033 0.000 1.237 153 I HN 0.810 nan 8.210 nan 0.000 0.443 154 D N 1.790 122.210 120.400 0.033 0.000 3.334 154 D HA -0.295 4.345 4.640 -0.000 0.000 0.173 154 D C 0.476 176.793 176.300 0.028 0.000 1.168 154 D CA 1.900 55.916 54.000 0.027 0.000 0.991 154 D CB -0.811 40.001 40.800 0.021 0.000 0.522 154 D HN 0.858 nan 8.370 nan 0.000 0.532 155 K N -0.159 120.255 120.400 0.024 0.000 2.244 155 K HA 0.685 5.005 4.320 -0.000 0.000 0.263 155 K C 1.336 177.950 176.600 0.024 0.000 1.103 155 K CA 1.425 57.726 56.287 0.023 0.000 0.966 155 K CB -0.713 31.798 32.500 0.018 0.000 1.429 155 K HN 2.322 nan 8.250 nan 0.000 0.434 156 D N -1.169 119.249 120.400 0.030 0.000 2.554 156 D HA -0.147 4.493 4.640 -0.000 0.000 0.178 156 D C 0.888 177.209 176.300 0.034 0.000 1.054 156 D CA 2.345 56.363 54.000 0.031 0.000 1.052 156 D CB -2.324 nan 40.800 nan 0.000 1.112 156 D HN 1.684 nan 8.370 nan 0.000 0.448 157 K N -0.069 120.350 120.400 0.031 0.000 2.466 157 K HA 0.546 4.866 4.320 -0.000 0.000 0.278 157 K C 0.458 177.080 176.600 0.038 0.000 1.048 157 K CA 1.465 57.769 56.287 0.029 0.000 1.088 157 K CB -0.738 31.776 32.500 0.023 0.000 0.884 157 K HN 1.911 nan 8.250 nan 0.000 0.478 158 K N 3.167 123.591 120.400 0.039 0.000 2.110 158 K HA 0.672 4.992 4.320 -0.000 0.000 0.263 158 K C 0.411 177.032 176.600 0.035 0.000 0.975 158 K CA -0.422 55.896 56.287 0.053 0.000 0.895 158 K CB 1.004 33.540 32.500 0.061 0.000 1.060 158 K HN 0.898 nan 8.250 nan 0.000 0.448 159 M N 1.653 121.276 119.600 0.038 0.000 2.252 159 M HA 0.144 4.624 4.480 -0.000 0.000 0.321 159 M C 0.689 176.973 176.300 -0.027 0.000 1.070 159 M CA 1.075 56.365 55.300 -0.018 0.000 1.143 159 M CB 0.188 32.755 32.600 -0.055 0.000 1.498 159 M HN 0.887 nan 8.290 nan 0.000 0.445 160 N N 6.170 124.827 118.700 -0.071 0.000 2.955 160 N HA 0.437 5.177 4.740 -0.000 0.000 0.242 160 N C -0.911 174.509 175.510 -0.150 0.000 1.123 160 N CA -0.399 52.606 53.050 -0.075 0.000 0.949 160 N CB -0.307 38.145 38.487 -0.059 0.000 1.214 160 N HN 0.667 nan 8.380 nan 0.000 0.504 161 I N 1.881 122.347 120.570 -0.173 0.000 2.308 161 I HA 0.086 4.256 4.170 -0.000 0.000 0.293 161 I C 1.284 177.274 176.117 -0.212 0.000 1.078 161 I CA -0.401 60.703 61.300 -0.325 0.000 1.292 161 I CB 1.479 39.243 38.000 -0.394 0.000 1.423 161 I HN 0.456 nan 8.210 nan 0.000 0.493 162 L N 5.227 126.309 121.223 -0.234 0.000 2.109 162 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 162 L C 0.398 177.201 176.870 -0.113 0.000 1.086 162 L CA 1.935 56.670 54.840 -0.174 0.000 0.760 162 L CB -0.190 41.687 42.059 -0.304 0.000 0.910 162 L HN 0.637 nan 8.230 nan 0.000 0.437 163 D N -2.012 118.297 120.400 -0.152 0.000 2.694 163 D HA 0.356 4.996 4.640 -0.000 0.000 0.260 163 D C -1.442 174.855 176.300 -0.004 0.000 1.250 163 D CA -0.328 53.668 54.000 -0.006 0.000 0.763 163 D CB 1.163 42.025 40.800 0.103 0.000 1.311 163 D HN -0.056 nan 8.370 nan 0.000 0.420 164 M N 2.045 121.724 119.600 0.132 0.000 2.165 164 M HA 0.420 4.900 4.480 -0.000 0.000 0.283 164 M C -1.382 175.133 176.300 0.358 0.000 0.978 164 M CA -0.612 54.841 55.300 0.256 0.000 0.948 164 M CB 1.834 34.588 32.600 0.256 0.000 1.599 164 M HN 0.105 nan 8.290 nan 0.000 0.450 165 L N 5.204 126.642 121.223 0.358 0.000 2.354 165 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 165 L C -2.249 174.749 176.870 0.214 0.000 1.005 165 L CA -1.812 53.196 54.840 0.280 0.000 0.819 165 L CB 1.266 43.479 42.059 0.256 0.000 1.311 165 L HN 0.370 nan 8.230 nan 0.000 0.423 166 P HA 0.222 nan 4.420 nan 0.000 0.276 166 P C -1.212 176.247 177.300 0.264 0.000 1.230 166 P CA -0.032 62.950 63.100 -0.196 0.000 0.776 166 P CB 0.756 32.135 31.700 -0.537 0.000 0.888 167 F N 2.604 122.644 119.950 0.150 0.000 2.605 167 F HA 0.396 4.923 4.527 -0.000 0.000 0.320 167 F C -1.857 174.142 175.800 0.333 0.000 1.159 167 F CA -0.772 57.400 58.000 0.286 0.000 0.999 167 F CB 1.893 41.088 39.000 0.325 0.000 1.258 167 F HN 0.117 nan 8.300 nan 0.000 0.464 168 D N 4.571 124.796 120.400 -0.291 0.000 2.505 168 D HA 0.445 5.085 4.640 -0.000 0.000 0.250 168 D C 0.222 176.177 176.300 -0.576 0.000 1.164 168 D CA -0.067 53.828 54.000 -0.174 0.000 0.870 168 D CB 2.169 43.221 40.800 0.420 0.000 1.160 168 D HN 0.746 nan 8.370 nan 0.000 0.549 169 A N 2.585 124.945 122.820 -0.767 0.000 2.239 169 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 169 A C 1.752 179.203 177.584 -0.222 0.000 1.171 169 A CA 0.605 52.366 52.037 -0.460 0.000 0.768 169 A CB 0.016 18.869 19.000 -0.245 0.000 0.790 169 A HN 0.450 nan 8.150 nan 0.000 0.478 170 S N -0.650 114.842 115.700 -0.346 0.000 2.470 170 S HA 0.176 4.646 4.470 -0.000 0.000 0.225 170 S C -0.134 174.183 174.600 -0.471 0.000 1.006 170 S CA 0.309 58.227 58.200 -0.469 0.000 0.934 170 S CB -0.161 62.573 63.200 -0.777 0.000 0.778 170 S HN 0.483 nan 8.310 nan 0.000 0.517 171 F N 2.004 121.989 119.950 0.058 0.000 2.426 171 F HA 0.429 4.956 4.527 -0.000 0.000 0.348 171 F C 0.854 176.680 175.800 0.045 0.000 1.124 171 F CA -1.786 56.250 58.000 0.059 0.000 1.008 171 F CB 0.938 39.983 39.000 0.076 0.000 1.139 171 F HN -0.109 nan 8.300 nan 0.000 0.452 172 D N 0.471 121.010 120.400 0.233 0.000 2.149 172 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 172 D C 1.012 177.272 176.300 -0.066 0.000 0.967 172 D CA 1.416 55.490 54.000 0.124 0.000 0.848 172 D CB 0.225 41.178 40.800 0.254 0.000 0.998 172 D HN 0.573 nan 8.370 nan 0.000 0.474 173 T N -3.612 110.948 114.554 0.010 0.000 2.865 173 T HA 0.622 4.972 4.350 -0.000 0.000 0.294 173 T C 1.001 175.664 174.700 -0.061 0.000 1.119 173 T CA -0.264 61.797 62.100 -0.065 0.000 1.007 173 T CB 2.083 70.938 68.868 -0.022 0.000 1.225 173 T HN -0.093 nan 8.240 nan 0.000 0.515 174 A N 1.212 123.964 122.820 -0.114 0.000 1.986 174 A HA -0.117 4.202 4.320 -0.000 0.000 0.220 174 A C 2.029 179.534 177.584 -0.131 0.000 1.171 174 A CA 1.614 53.551 52.037 -0.166 0.000 0.640 174 A CB -1.110 17.798 19.000 -0.154 0.000 0.811 174 A HN 0.842 nan 8.150 nan 0.000 0.451 175 N N 0.421 119.080 118.700 -0.068 0.000 2.453 175 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 175 N C 0.464 175.958 175.510 -0.027 0.000 1.041 175 N CA 1.198 54.223 53.050 -0.042 0.000 0.900 175 N CB -0.231 38.250 38.487 -0.009 0.000 0.961 175 N HN 0.516 nan 8.380 nan 0.000 0.443 176 D N 0.725 121.120 120.400 -0.008 0.000 2.305 176 D HA 0.088 4.728 4.640 -0.000 0.000 0.206 176 D C 0.720 177.015 176.300 -0.008 0.000 0.974 176 D CA 0.040 54.083 54.000 0.072 0.000 0.871 176 D CB 0.692 41.622 40.800 0.217 0.000 0.947 176 D HN 0.256 nan 8.370 nan 0.000 0.516 177 I N 3.297 123.692 120.570 -0.292 0.000 2.664 177 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 177 I C 0.271 176.223 176.117 -0.274 0.000 1.154 177 I CA -0.256 60.671 61.300 -0.623 0.000 1.402 177 I CB 0.024 37.653 38.000 -0.618 0.000 1.395 177 I HN -0.065 nan 8.210 nan 0.000 0.545 178 D N 4.209 124.508 120.400 -0.167 0.000 2.372 178 D HA 0.213 4.853 4.640 -0.000 0.000 0.243 178 D C 1.237 177.482 176.300 -0.091 0.000 1.121 178 D CA 0.020 53.983 54.000 -0.062 0.000 0.898 178 D CB 0.847 41.657 40.800 0.017 0.000 1.202 178 D HN 0.591 nan 8.370 nan 0.000 0.428 179 E N 1.233 121.399 120.200 -0.058 0.000 2.114 179 E HA -0.340 4.010 4.350 -0.000 0.000 0.199 179 E C 1.756 178.326 176.600 -0.051 0.000 1.008 179 E CA 2.038 58.408 56.400 -0.050 0.000 0.810 179 E CB -1.035 28.647 29.700 -0.031 0.000 0.739 179 E HN 0.842 nan 8.360 nan 0.000 0.456 180 E N -0.451 119.722 120.200 -0.044 0.000 2.023 180 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 180 E C 2.456 179.007 176.600 -0.082 0.000 1.003 180 E CA 1.829 58.202 56.400 -0.045 0.000 0.809 180 E CB -0.278 29.403 29.700 -0.031 0.000 0.755 180 E HN 0.504 nan 8.360 nan 0.000 0.449 181 T N 0.399 114.875 114.554 -0.129 0.000 2.684 181 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 181 T C 2.185 176.739 174.700 -0.244 0.000 1.036 181 T CA 2.563 64.492 62.100 -0.284 0.000 1.148 181 T CB -0.545 68.134 68.868 -0.316 0.000 0.863 181 T HN 0.369 nan 8.240 nan 0.000 0.436 182 K N 1.121 121.437 120.400 -0.141 0.000 2.152 182 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 182 K C 1.976 178.586 176.600 0.017 0.000 1.048 182 K CA 2.061 58.330 56.287 -0.029 0.000 0.933 182 K CB -1.911 30.557 32.500 -0.052 0.000 0.721 182 K HN 0.734 nan 8.250 nan 0.000 0.447 183 N N 1.097 119.790 118.700 -0.012 0.000 2.336 183 N HA -0.006 4.734 4.740 -0.000 0.000 0.189 183 N C 0.775 176.297 175.510 0.020 0.000 1.113 183 N CA 0.152 53.208 53.050 0.010 0.000 0.858 183 N CB -0.264 38.221 38.487 -0.002 0.000 0.970 183 N HN 0.685 nan 8.380 nan 0.000 0.471 184 N N 0.969 119.676 118.700 0.011 0.000 2.454 184 N HA -0.071 4.669 4.740 -0.000 0.000 0.254 184 N C 0.994 176.555 175.510 0.086 0.000 1.228 184 N CA 0.047 53.119 53.050 0.037 0.000 0.900 184 N CB 0.882 39.376 38.487 0.011 0.000 1.089 184 N HN 0.429 nan 8.380 nan 0.000 0.449 185 K N 3.342 123.777 120.400 0.060 0.000 2.089 185 K HA -0.173 4.146 4.320 -0.000 0.000 0.210 185 K C 1.363 177.993 176.600 0.051 0.000 1.048 185 K CA 1.460 57.776 56.287 0.048 0.000 0.926 185 K CB 0.092 32.609 32.500 0.028 0.000 0.714 185 K HN 0.588 nan 8.250 nan 0.000 0.448 186 R N -1.284 119.252 120.500 0.061 0.000 2.275 186 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 186 R C 1.511 177.736 176.300 -0.125 0.000 0.989 186 R CA 0.696 56.777 56.100 -0.032 0.000 1.016 186 R CB 0.074 30.310 30.300 -0.107 0.000 0.918 186 R HN 0.309 nan 8.270 nan 0.000 0.473 187 Y N 0.183 120.413 120.300 -0.117 0.000 2.522 187 Y HA 0.050 4.600 4.550 -0.000 0.000 0.277 187 Y C 2.761 178.635 175.900 -0.042 0.000 1.104 187 Y CA 0.580 58.579 58.100 -0.169 0.000 1.260 187 Y CB -0.836 37.508 38.460 -0.193 0.000 1.151 187 Y HN 0.185 nan 8.280 nan 0.000 0.539 188 N N 1.233 120.023 118.700 0.150 0.000 2.089 188 N HA -0.350 4.390 4.740 -0.000 0.000 0.198 188 N C 1.752 177.319 175.510 0.095 0.000 1.017 188 N CA 3.310 56.424 53.050 0.107 0.000 0.880 188 N CB -1.097 37.432 38.487 0.071 0.000 1.042 188 N HN 0.351 nan 8.380 nan 0.000 0.446 189 M N 0.098 119.742 119.600 0.074 0.000 2.530 189 M HA 0.667 5.147 4.480 -0.000 0.000 0.231 189 M C 0.566 176.914 176.300 0.080 0.000 1.180 189 M CA 0.212 55.556 55.300 0.072 0.000 0.985 189 M CB -0.960 nan 32.600 nan 0.000 1.623 189 M HN 0.455 nan 8.290 nan 0.000 0.475 190 L N 0.270 121.550 121.223 0.094 0.000 2.333 190 L HA 0.891 5.231 4.340 -0.000 0.000 0.269 190 L C 0.170 177.201 176.870 0.268 0.000 1.010 190 L CA -0.896 54.007 54.840 0.105 0.000 0.818 190 L CB 1.751 43.768 42.059 -0.070 0.000 1.306 190 L HN 0.502 nan 8.230 nan 0.000 0.430 191 Q N 0.204 120.140 119.800 0.226 0.000 2.501 191 Q HA 0.394 4.734 4.340 -0.000 0.000 0.288 191 Q C -0.275 175.764 176.000 0.065 0.000 1.051 191 Q CA -0.800 55.081 55.803 0.129 0.000 0.788 191 Q CB 1.420 30.188 28.738 0.049 0.000 1.469 191 Q HN 0.692 nan 8.270 nan 0.000 0.416 192 N N 0.143 118.768 118.700 -0.124 0.000 2.714 192 N HA -0.186 4.554 4.740 -0.000 0.000 0.253 192 N C -0.207 175.306 175.510 0.005 0.000 1.024 192 N CA 1.580 54.566 53.050 -0.106 0.000 0.726 192 N CB -1.346 37.127 38.487 -0.024 0.000 0.908 192 N HN 0.967 nan 8.380 nan 0.000 0.542 193 Y N -2.243 118.107 120.300 0.082 0.000 2.481 193 Y HA 0.264 4.814 4.550 -0.000 0.000 0.247 193 Y C 1.302 177.328 175.900 0.210 0.000 1.151 193 Y CA -0.202 57.990 58.100 0.154 0.000 1.238 193 Y CB -0.335 38.191 38.460 0.111 0.000 1.179 193 Y HN 0.104 nan 8.280 nan 0.000 0.524 194 T N -2.053 112.541 114.554 0.066 0.000 2.816 194 T HA 0.282 4.631 4.350 -0.000 0.000 0.282 194 T C 1.291 176.112 174.700 0.203 0.000 0.993 194 T CA -0.450 61.736 62.100 0.143 0.000 0.994 194 T CB 1.080 69.944 68.868 -0.007 0.000 1.025 194 T HN 0.283 nan 8.240 nan 0.000 0.529 195 I N 0.238 120.929 120.570 0.202 0.000 2.163 195 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 195 I C 2.905 179.024 176.117 0.004 0.000 1.085 195 I CA 1.793 63.281 61.300 0.314 0.000 1.347 195 I CB -0.455 37.716 38.000 0.285 0.000 1.044 195 I HN 0.871 nan 8.210 nan 0.000 0.408 196 E N 1.086 121.058 120.200 -0.381 0.000 2.051 196 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 196 E C 1.682 178.161 176.600 -0.201 0.000 0.991 196 E CA 1.523 57.620 56.400 -0.504 0.000 0.799 196 E CB 0.074 29.400 29.700 -0.624 0.000 0.748 196 E HN 0.425 nan 8.360 nan 0.000 0.449 197 D N 0.142 120.465 120.400 -0.128 0.000 2.117 197 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 197 D C 2.085 178.354 176.300 -0.052 0.000 0.987 197 D CA 0.885 54.836 54.000 -0.082 0.000 0.829 197 D CB -0.148 40.600 40.800 -0.087 0.000 0.961 197 D HN 0.130 nan 8.370 nan 0.000 0.460 198 V N 1.533 121.454 119.914 0.011 0.000 2.358 198 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 198 V C 2.558 178.526 176.094 -0.210 0.000 1.047 198 V CA 1.650 63.946 62.300 -0.008 0.000 1.035 198 V CB -0.711 31.197 31.823 0.142 0.000 0.658 198 V HN 0.167 nan 8.190 nan 0.000 0.452 199 A N 0.432 123.030 122.820 -0.370 0.000 1.858 199 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 199 A C 2.056 179.419 177.584 -0.370 0.000 1.190 199 A CA 2.360 53.922 52.037 -0.792 0.000 0.617 199 A CB -0.904 17.564 19.000 -0.887 0.000 0.827 199 A HN 0.680 nan 8.150 nan 0.000 0.443 200 N N -0.564 118.015 118.700 -0.202 0.000 2.104 200 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 200 N C 1.697 177.184 175.510 -0.038 0.000 1.024 200 N CA 1.282 54.286 53.050 -0.077 0.000 0.853 200 N CB -0.244 38.211 38.487 -0.054 0.000 1.008 200 N HN 0.393 nan 8.380 nan 0.000 0.424 201 L N 1.614 122.802 121.223 -0.058 0.000 2.017 201 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 201 L C 1.847 178.717 176.870 0.000 0.000 1.073 201 L CA 1.430 56.254 54.840 -0.026 0.000 0.745 201 L CB -0.480 41.576 42.059 -0.006 0.000 0.894 201 L HN 0.194 nan 8.230 nan 0.000 0.432 202 I N -1.160 119.402 120.570 -0.013 0.000 2.179 202 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 202 I C 2.544 178.735 176.117 0.124 0.000 1.088 202 I CA 1.526 62.878 61.300 0.087 0.000 1.357 202 I CB -0.522 37.451 38.000 -0.046 0.000 1.051 202 I HN 0.433 nan 8.210 nan 0.000 0.409 203 H N 1.219 120.250 119.070 -0.065 0.000 2.319 203 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 203 H C 2.321 177.625 175.328 -0.039 0.000 1.092 203 H CA 2.677 58.695 56.048 -0.050 0.000 1.302 203 H CB -0.373 29.335 29.762 -0.090 0.000 1.373 203 H HN 0.360 nan 8.280 nan 0.000 0.497 204 Q N 1.217 120.951 119.800 -0.110 0.000 2.084 204 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 204 Q C 2.405 178.278 176.000 -0.211 0.000 0.978 204 Q CA 1.934 57.628 55.803 -0.181 0.000 0.844 204 Q CB -0.475 28.204 28.738 -0.099 0.000 0.898 204 Q HN 0.644 nan 8.270 nan 0.000 0.426 205 K N -1.586 118.681 120.400 -0.222 0.000 2.076 205 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 205 K C 1.248 177.459 176.600 -0.649 0.000 1.051 205 K CA 1.442 57.440 56.287 -0.481 0.000 0.949 205 K CB 0.214 32.316 32.500 -0.663 0.000 0.726 205 K HN 0.676 nan 8.250 nan 0.000 0.443 206 Y N -0.738 119.530 120.300 -0.053 0.000 2.527 206 Y HA 0.262 4.812 4.550 -0.000 0.000 0.247 206 Y C 0.857 176.733 175.900 -0.039 0.000 1.138 206 Y CA -0.095 57.984 58.100 -0.035 0.000 1.228 206 Y CB 1.215 39.671 38.460 -0.007 0.000 1.252 206 Y HN 0.177 nan 8.280 nan 0.000 0.531 207 G N 1.261 110.075 108.800 0.023 0.000 2.568 207 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.222 207 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.222 207 G C -0.590 174.430 174.900 0.200 0.000 1.321 207 G CA -0.852 44.247 45.100 -0.002 0.000 0.893 207 G HN 0.131 nan 8.290 nan 0.000 0.569 208 K N 0.395 120.923 120.400 0.214 0.000 2.237 208 K HA 0.577 4.897 4.320 -0.000 0.000 0.270 208 K C 0.890 177.564 176.600 0.124 0.000 1.015 208 K CA 0.244 56.643 56.287 0.187 0.000 0.949 208 K CB 1.074 33.658 32.500 0.140 0.000 0.976 208 K HN 0.697 nan 8.250 nan 0.000 0.472 209 I N -1.052 119.585 120.570 0.112 0.000 3.100 209 I HA 0.365 4.535 4.170 -0.000 0.000 0.312 209 I C 0.295 176.459 176.117 0.079 0.000 1.063 209 I CA -0.893 60.466 61.300 0.097 0.000 1.031 209 I CB 1.631 39.706 38.000 0.126 0.000 1.243 209 I HN 0.607 nan 8.210 nan 0.000 0.483 210 N N 1.486 120.222 118.700 0.060 0.000 2.118 210 N HA 0.283 5.023 4.740 -0.000 0.000 0.226 210 N C -0.658 174.867 175.510 0.025 0.000 1.305 210 N CA -0.137 52.937 53.050 0.040 0.000 0.890 210 N CB 0.742 39.244 38.487 0.026 0.000 1.118 210 N HN 0.704 nan 8.380 nan 0.000 0.511 211 M N 1.169 120.789 119.600 0.033 0.000 2.326 211 M HA 0.431 4.911 4.480 -0.000 0.000 0.292 211 M C -1.962 174.348 176.300 0.016 0.000 1.081 211 M CA -0.835 54.470 55.300 0.009 0.000 0.919 211 M CB 3.076 35.673 32.600 -0.006 0.000 1.634 211 M HN -0.009 nan 8.290 nan 0.000 0.451 212 L N 3.941 125.151 121.223 -0.023 0.000 2.438 212 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 212 L C -1.753 175.055 176.870 -0.104 0.000 0.972 212 L CA -0.517 54.284 54.840 -0.065 0.000 0.831 212 L CB 2.174 44.178 42.059 -0.092 0.000 1.273 212 L HN 0.510 nan 8.230 nan 0.000 0.405 213 V N 4.540 124.355 119.914 -0.164 0.000 2.487 213 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 213 V C -0.690 175.293 176.094 -0.185 0.000 1.028 213 V CA -0.606 61.603 62.300 -0.152 0.000 0.860 213 V CB 1.387 33.115 31.823 -0.157 0.000 0.991 213 V HN 0.776 nan 8.190 nan 0.000 0.427 214 H N 3.804 122.763 119.070 -0.185 0.000 2.641 214 H HA 0.409 4.965 4.556 -0.000 0.000 0.295 214 H C -0.297 174.954 175.328 -0.130 0.000 1.070 214 H CA 0.037 55.989 56.048 -0.159 0.000 1.257 214 H CB 1.569 31.262 29.762 -0.115 0.000 1.393 214 H HN 0.615 nan 8.280 nan 0.000 0.464 215 S N 6.895 122.442 115.700 -0.256 0.000 2.422 215 S HA 0.311 4.781 4.470 -0.000 0.000 0.226 215 S C -0.946 173.535 174.600 -0.199 0.000 1.242 215 S CA -0.693 57.421 58.200 -0.142 0.000 1.231 215 S CB -1.006 62.117 63.200 -0.130 0.000 1.067 215 S HN 0.624 nan 8.310 nan 0.000 0.462 216 L N -0.623 120.424 121.223 -0.293 0.000 2.409 216 L HA 1.133 5.473 4.340 -0.000 0.000 0.255 216 L C -0.846 175.946 176.870 -0.130 0.000 1.027 216 L CA -0.919 53.762 54.840 -0.265 0.000 0.834 216 L CB 1.507 43.337 42.059 -0.382 0.000 1.426 216 L HN 0.126 nan 8.230 nan 0.000 0.411 217 A N 1.036 123.763 122.820 -0.155 0.000 2.597 217 A HA 0.805 5.125 4.320 -0.000 0.000 0.292 217 A C -1.677 175.792 177.584 -0.191 0.000 1.057 217 A CA -0.429 51.544 52.037 -0.106 0.000 0.674 217 A CB 1.385 20.367 19.000 -0.030 0.000 1.278 217 A HN 0.989 nan 8.150 nan 0.000 0.416 218 N N -0.967 117.626 118.700 -0.178 0.000 2.710 218 N HA 0.610 5.350 4.740 -0.000 0.000 0.257 218 N C -1.382 174.041 175.510 -0.146 0.000 1.140 218 N CA 0.080 53.014 53.050 -0.194 0.000 0.953 218 N CB 1.900 40.207 38.487 -0.301 0.000 1.664 218 N HN 1.563 nan 8.380 nan 0.000 0.497 219 A N 2.067 124.815 122.820 -0.120 0.000 2.485 219 A HA 0.297 4.617 4.320 -0.000 0.000 0.285 219 A C 0.201 177.746 177.584 -0.065 0.000 1.045 219 A CA -0.559 51.415 52.037 -0.104 0.000 0.792 219 A CB 1.222 20.134 19.000 -0.148 0.000 1.307 219 A HN 0.747 nan 8.150 nan 0.000 0.406 220 K N 0.880 121.259 120.400 -0.035 0.000 2.103 220 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 220 K C 0.432 177.024 176.600 -0.013 0.000 1.048 220 K CA 1.786 58.069 56.287 -0.007 0.000 0.930 220 K CB 0.190 32.694 32.500 0.007 0.000 0.716 220 K HN 0.788 nan 8.250 nan 0.000 0.444 221 E N 0.648 120.833 120.200 -0.025 0.000 2.499 221 E HA 0.007 4.357 4.350 -0.000 0.000 0.207 221 E C 0.814 177.384 176.600 -0.051 0.000 1.034 221 E CA -0.198 56.188 56.400 -0.024 0.000 1.098 221 E CB 0.770 30.467 29.700 -0.006 0.000 1.148 221 E HN -0.019 nan 8.360 nan 0.000 0.447 222 V N 0.862 120.729 119.914 -0.079 0.000 2.688 222 V HA -0.310 3.809 4.120 -0.000 0.000 0.256 222 V C 1.717 177.745 176.094 -0.109 0.000 1.084 222 V CA 1.993 64.215 62.300 -0.129 0.000 1.103 222 V CB -0.101 31.627 31.823 -0.158 0.000 0.688 222 V HN 0.402 nan 8.190 nan 0.000 0.480 223 Q N -0.477 119.285 119.800 -0.064 0.000 2.435 223 Q HA 0.019 4.359 4.340 -0.000 0.000 0.207 223 Q C 0.461 176.439 176.000 -0.037 0.000 0.956 223 Q CA 0.543 56.318 55.803 -0.045 0.000 0.917 223 Q CB 0.148 28.874 28.738 -0.020 0.000 0.997 223 Q HN 0.594 nan 8.270 nan 0.000 0.497 224 K N 1.723 122.102 120.400 -0.036 0.000 2.123 224 K HA 0.146 4.466 4.320 -0.000 0.000 0.259 224 K C -0.751 175.835 176.600 -0.023 0.000 0.960 224 K CA -0.731 55.543 56.287 -0.021 0.000 0.872 224 K CB 1.048 33.542 32.500 -0.010 0.000 1.079 224 K HN 0.007 nan 8.250 nan 0.000 0.440 225 D N 1.008 121.401 120.400 -0.011 0.000 2.357 225 D HA -0.055 4.585 4.640 -0.000 0.000 0.242 225 D C 0.994 177.300 176.300 0.009 0.000 1.153 225 D CA -0.596 53.402 54.000 -0.003 0.000 0.918 225 D CB 0.576 41.378 40.800 0.004 0.000 1.181 225 D HN 0.264 nan 8.370 nan 0.000 0.435 226 L N 1.248 122.485 121.223 0.023 0.000 2.021 226 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 226 L C 1.972 178.856 176.870 0.024 0.000 1.074 226 L CA 1.675 56.542 54.840 0.045 0.000 0.760 226 L CB -0.699 41.398 42.059 0.062 0.000 0.889 226 L HN 0.710 nan 8.230 nan 0.000 0.433 227 L N -0.542 120.687 121.223 0.010 0.000 2.129 227 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 227 L C 1.460 178.324 176.870 -0.009 0.000 1.087 227 L CA 1.525 56.363 54.840 -0.005 0.000 0.757 227 L CB -0.380 41.677 42.059 -0.003 0.000 0.896 227 L HN 0.505 nan 8.230 nan 0.000 0.434 228 N N -0.958 117.740 118.700 -0.002 0.000 2.270 228 N HA 0.035 4.775 4.740 -0.000 0.000 0.198 228 N C 0.003 175.514 175.510 0.002 0.000 1.117 228 N CA 0.124 53.172 53.050 -0.003 0.000 0.845 228 N CB 0.403 38.889 38.487 -0.002 0.000 0.980 228 N HN 0.169 nan 8.380 nan 0.000 0.486 229 T N 1.106 115.666 114.554 0.011 0.000 2.832 229 T HA 0.143 4.493 4.350 -0.000 0.000 0.296 229 T C 0.888 175.599 174.700 0.019 0.000 0.968 229 T CA -0.356 61.761 62.100 0.029 0.000 1.107 229 T CB 1.153 70.068 68.868 0.077 0.000 0.916 229 T HN 0.167 nan 8.240 nan 0.000 0.517 230 S N 3.179 118.893 115.700 0.024 0.000 2.614 230 S HA 0.257 4.727 4.470 -0.000 0.000 0.265 230 S C 1.415 176.034 174.600 0.031 0.000 1.303 230 S CA -0.846 57.362 58.200 0.013 0.000 1.000 230 S CB 0.948 64.156 63.200 0.014 0.000 0.935 230 S HN 0.771 nan 8.310 nan 0.000 0.551 231 R N 1.000 121.504 120.500 0.007 0.000 2.083 231 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 231 R C 2.624 178.971 176.300 0.077 0.000 1.137 231 R CA 2.003 58.115 56.100 0.020 0.000 0.951 231 R CB -1.151 29.145 30.300 -0.006 0.000 0.851 231 R HN 0.833 nan 8.270 nan 0.000 0.434 232 K N -0.004 120.425 120.400 0.048 0.000 2.032 232 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 232 K C 2.178 178.811 176.600 0.055 0.000 1.048 232 K CA 1.739 58.053 56.287 0.045 0.000 0.927 232 K CB -1.760 30.756 32.500 0.026 0.000 0.712 232 K HN 0.580 nan 8.250 nan 0.000 0.441 233 G N -0.881 107.954 108.800 0.058 0.000 2.418 233 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 233 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 233 G C 1.699 176.643 174.900 0.072 0.000 1.158 233 G CA 1.163 46.292 45.100 0.049 0.000 0.771 233 G HN 0.657 nan 8.290 nan 0.000 0.545 234 Y N 1.038 121.322 120.300 -0.025 0.000 2.114 234 Y HA -0.074 4.476 4.550 -0.000 0.000 0.284 234 Y C 2.663 178.551 175.900 -0.021 0.000 1.143 234 Y CA 1.544 59.629 58.100 -0.025 0.000 1.135 234 Y CB -0.187 38.262 38.460 -0.018 0.000 0.980 234 Y HN 0.088 nan 8.280 nan 0.000 0.499 235 L N -0.046 121.272 121.223 0.160 0.000 2.131 235 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 235 L C 2.086 178.942 176.870 -0.023 0.000 1.092 235 L CA 1.756 56.629 54.840 0.055 0.000 0.759 235 L CB -0.659 41.448 42.059 0.079 0.000 0.903 235 L HN 0.314 nan 8.230 nan 0.000 0.435 236 D N 0.168 120.558 120.400 -0.016 0.000 2.117 236 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 236 D C 2.185 178.439 176.300 -0.076 0.000 0.987 236 D CA 1.338 55.315 54.000 -0.039 0.000 0.829 236 D CB 0.184 40.971 40.800 -0.023 0.000 0.961 236 D HN 0.249 nan 8.370 nan 0.000 0.460 237 A N 0.314 123.068 122.820 -0.109 0.000 1.877 237 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 237 A C 2.219 179.714 177.584 -0.149 0.000 1.186 237 A CA 0.914 52.861 52.037 -0.149 0.000 0.620 237 A CB -0.738 18.140 19.000 -0.203 0.000 0.822 237 A HN 0.340 nan 8.150 nan 0.000 0.443 238 L N -0.270 120.840 121.223 -0.188 0.000 2.046 238 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 238 L C 2.848 179.704 176.870 -0.023 0.000 1.077 238 L CA 2.164 56.926 54.840 -0.131 0.000 0.747 238 L CB -1.417 40.545 42.059 -0.162 0.000 0.896 238 L HN 0.538 nan 8.230 nan 0.000 0.432 239 S N -0.109 115.578 115.700 -0.021 0.000 2.353 239 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 239 S C 1.963 176.592 174.600 0.049 0.000 1.035 239 S CA 1.564 59.781 58.200 0.028 0.000 1.025 239 S CB 0.100 63.284 63.200 -0.027 0.000 0.902 239 S HN 0.404 nan 8.310 nan 0.000 0.440 240 K N 0.232 120.616 120.400 -0.027 0.000 2.116 240 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 240 K C 2.306 178.892 176.600 -0.023 0.000 1.052 240 K CA 1.273 57.524 56.287 -0.060 0.000 0.952 240 K CB -0.114 32.301 32.500 -0.140 0.000 0.729 240 K HN 0.246 nan 8.250 nan 0.000 0.446 241 S N 0.038 115.724 115.700 -0.022 0.000 2.458 241 S HA 0.054 4.524 4.470 -0.000 0.000 0.223 241 S C 1.680 176.296 174.600 0.026 0.000 1.019 241 S CA 0.569 58.778 58.200 0.015 0.000 0.937 241 S CB 0.338 63.517 63.200 -0.034 0.000 0.788 241 S HN 0.135 nan 8.310 nan 0.000 0.511 242 S N -0.182 115.520 115.700 0.003 0.000 2.811 242 S HA 0.198 4.668 4.470 -0.000 0.000 0.237 242 S C 1.433 176.021 174.600 -0.018 0.000 1.038 242 S CA -0.236 57.944 58.200 -0.032 0.000 0.881 242 S CB -0.625 62.562 63.200 -0.022 0.000 0.815 242 S HN 0.474 nan 8.310 nan 0.000 0.582 243 Y N 3.966 124.252 120.300 -0.022 0.000 2.256 243 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 243 Y C 2.571 178.497 175.900 0.043 0.000 1.155 243 Y CA 1.462 59.566 58.100 0.007 0.000 1.203 243 Y CB -0.595 37.872 38.460 0.011 0.000 0.980 243 Y HN 0.386 nan 8.280 nan 0.000 0.530 244 S N 0.007 115.734 115.700 0.046 0.000 2.402 244 S HA -0.267 4.203 4.470 -0.000 0.000 0.233 244 S C 2.099 176.729 174.600 0.050 0.000 1.030 244 S CA 1.529 59.785 58.200 0.093 0.000 1.003 244 S CB -1.099 62.222 63.200 0.202 0.000 0.813 244 S HN 0.608 nan 8.310 nan 0.000 0.477 245 L N 0.912 122.080 121.223 -0.093 0.000 2.027 245 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 245 L C 2.490 179.256 176.870 -0.174 0.000 1.074 245 L CA 1.689 56.410 54.840 -0.200 0.000 0.745 245 L CB -0.452 41.342 42.059 -0.442 0.000 0.898 245 L HN 0.357 nan 8.230 nan 0.000 0.433 246 I N -0.909 119.482 120.570 -0.297 0.000 2.208 246 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 246 I C 2.783 178.730 176.117 -0.284 0.000 1.097 246 I CA 1.487 62.594 61.300 -0.322 0.000 1.363 246 I CB -0.351 37.371 38.000 -0.463 0.000 1.051 246 I HN 0.249 nan 8.210 nan 0.000 0.413 247 S N 0.797 116.267 115.700 -0.383 0.000 2.368 247 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 247 S C 2.089 176.827 174.600 0.230 0.000 1.029 247 S CA 1.107 59.297 58.200 -0.018 0.000 0.988 247 S CB -0.266 63.002 63.200 0.113 0.000 0.838 247 S HN 0.311 nan 8.310 nan 0.000 0.462 248 L N 0.648 121.982 121.223 0.185 0.000 2.042 248 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 248 L C 2.668 179.674 176.870 0.227 0.000 1.076 248 L CA 1.348 56.341 54.840 0.254 0.000 0.749 248 L CB -0.560 41.566 42.059 0.113 0.000 0.893 248 L HN 0.483 nan 8.230 nan 0.000 0.432 249 C N -0.691 118.651 119.300 0.071 0.000 2.453 249 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 249 C C 2.835 177.816 174.990 -0.016 0.000 1.262 249 C CA 0.788 59.813 59.018 0.011 0.000 1.718 249 C CB -0.671 27.032 27.740 -0.061 0.000 2.031 249 C HN 0.459 nan 8.230 nan 0.000 0.480 250 K N -0.404 119.967 120.400 -0.047 0.000 2.063 250 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 250 K C 1.680 178.136 176.600 -0.240 0.000 1.048 250 K CA 1.928 58.105 56.287 -0.182 0.000 0.928 250 K CB -0.274 32.070 32.500 -0.259 0.000 0.713 250 K HN 0.633 nan 8.250 nan 0.000 0.442 251 Y N -1.298 119.043 120.300 0.070 0.000 2.448 251 Y HA 0.022 4.572 4.550 -0.000 0.000 0.289 251 Y C 1.695 177.560 175.900 -0.060 0.000 1.114 251 Y CA 0.518 58.632 58.100 0.023 0.000 1.235 251 Y CB 0.126 38.624 38.460 0.063 0.000 1.045 251 Y HN -0.019 nan 8.280 nan 0.000 0.554 252 F N -1.060 118.924 119.950 0.057 0.000 2.615 252 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 252 F C 2.160 177.904 175.800 -0.093 0.000 1.124 252 F CA 0.453 58.444 58.000 -0.015 0.000 1.451 252 F CB -0.152 38.852 39.000 0.007 0.000 1.103 252 F HN -0.095 nan 8.300 nan 0.000 0.569 253 V N -2.312 117.583 119.914 -0.031 0.000 2.913 253 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 253 V C 1.740 177.738 176.094 -0.160 0.000 1.098 253 V CA 1.700 63.870 62.300 -0.215 0.000 1.121 253 V CB -0.761 30.686 31.823 -0.627 0.000 0.714 253 V HN 0.315 nan 8.190 nan 0.000 0.487 254 N N 1.626 120.248 118.700 -0.130 0.000 2.409 254 N HA 0.098 4.838 4.740 -0.000 0.000 0.179 254 N C 1.512 176.907 175.510 -0.193 0.000 1.032 254 N CA 1.869 54.846 53.050 -0.120 0.000 0.898 254 N CB 0.126 38.534 38.487 -0.130 0.000 0.971 254 N HN 0.847 nan 8.380 nan 0.000 0.441 255 I N -3.207 117.244 120.570 -0.198 0.000 3.936 255 I HA 0.360 4.530 4.170 -0.000 0.000 0.330 255 I C -0.161 175.935 176.117 -0.035 0.000 1.509 255 I CA -0.174 60.995 61.300 -0.220 0.000 1.126 255 I CB 0.086 37.913 38.000 -0.287 0.000 1.115 255 I HN -0.234 nan 8.210 nan 0.000 0.424 256 M N 1.358 120.954 119.600 -0.005 0.000 2.528 256 M HA 0.510 4.990 4.480 -0.000 0.000 0.321 256 M C -0.392 175.933 176.300 0.042 0.000 1.153 256 M CA -0.553 54.772 55.300 0.041 0.000 0.951 256 M CB 2.440 35.069 32.600 0.048 0.000 1.705 256 M HN 0.012 nan 8.290 nan 0.000 0.451 257 K N 1.505 121.934 120.400 0.049 0.000 2.126 257 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 257 K C -2.491 174.139 176.600 0.049 0.000 1.007 257 K CA -1.545 54.771 56.287 0.048 0.000 0.928 257 K CB -0.004 32.521 32.500 0.042 0.000 1.013 257 K HN 0.242 nan 8.250 nan 0.000 0.473 258 P HA -0.022 nan 4.420 nan 0.000 0.270 258 P C -0.797 176.522 177.300 0.032 0.000 1.223 258 P CA 0.233 63.364 63.100 0.052 0.000 0.785 258 P CB 0.476 32.200 31.700 0.040 0.000 0.923 259 Q N -2.166 117.650 119.800 0.027 0.000 2.424 259 Q HA -0.157 4.183 4.340 -0.000 0.000 0.234 259 Q C -0.135 175.865 176.000 0.001 0.000 0.748 259 Q CA 0.520 56.328 55.803 0.008 0.000 1.286 259 Q CB -2.068 26.672 28.738 0.003 0.000 1.494 259 Q HN 0.415 nan 8.270 nan 0.000 0.683 260 S N -0.356 115.349 115.700 0.009 0.000 2.624 260 S HA 0.480 4.950 4.470 -0.000 0.000 0.263 260 S C 0.011 174.601 174.600 -0.016 0.000 1.287 260 S CA -0.236 57.965 58.200 0.002 0.000 0.990 260 S CB 1.738 64.947 63.200 0.016 0.000 0.950 260 S HN 0.293 nan 8.310 nan 0.000 0.561 261 S N 0.264 115.949 115.700 -0.026 0.000 2.536 261 S HA 0.731 5.201 4.470 -0.000 0.000 0.287 261 S C -1.217 173.356 174.600 -0.044 0.000 1.101 261 S CA -0.735 57.439 58.200 -0.044 0.000 0.950 261 S CB 0.323 63.483 63.200 -0.068 0.000 1.056 261 S HN 0.532 nan 8.310 nan 0.000 0.481 262 I N 4.818 125.358 120.570 -0.051 0.000 2.545 262 I HA 0.606 4.776 4.170 -0.000 0.000 0.292 262 I C -0.663 175.417 176.117 -0.062 0.000 1.040 262 I CA -0.937 60.330 61.300 -0.056 0.000 1.068 262 I CB 1.961 39.928 38.000 -0.055 0.000 1.251 262 I HN 0.693 nan 8.210 nan 0.000 0.424 263 I N 2.041 122.573 120.570 -0.062 0.000 2.769 263 I HA 0.820 4.990 4.170 -0.000 0.000 0.298 263 I C -0.473 175.615 176.117 -0.048 0.000 1.128 263 I CA -0.332 60.930 61.300 -0.063 0.000 1.031 263 I CB 2.385 40.346 38.000 -0.064 0.000 1.235 263 I HN 0.616 nan 8.210 nan 0.000 0.423 264 S N 4.811 120.478 115.700 -0.056 0.000 2.740 264 S HA 0.826 5.296 4.470 -0.000 0.000 0.300 264 S C -1.006 173.570 174.600 -0.039 0.000 1.147 264 S CA -0.926 57.260 58.200 -0.023 0.000 0.871 264 S CB 1.905 65.029 63.200 -0.127 0.000 1.173 264 S HN 0.716 nan 8.310 nan 0.000 0.510 265 L N 0.865 122.089 121.223 0.002 0.000 2.362 265 L HA 0.732 5.072 4.340 -0.000 0.000 0.275 265 L C 0.109 176.981 176.870 0.003 0.000 0.998 265 L CA -0.338 54.481 54.840 -0.034 0.000 0.820 265 L CB 2.192 44.229 42.059 -0.036 0.000 1.270 265 L HN 0.920 nan 8.230 nan 0.000 0.415 266 T N 0.571 115.114 114.554 -0.018 0.000 2.724 266 T HA 0.628 4.978 4.350 -0.000 0.000 0.274 266 T C -1.936 172.840 174.700 0.125 0.000 0.984 266 T CA -0.302 61.823 62.100 0.041 0.000 1.024 266 T CB 1.538 70.393 68.868 -0.022 0.000 1.320 266 T HN 0.396 nan 8.240 nan 0.000 0.555 267 Y N -0.210 120.075 120.300 -0.025 0.000 2.544 267 Y HA 0.422 4.972 4.550 -0.000 0.000 0.342 267 Y C 0.620 176.526 175.900 0.010 0.000 1.062 267 Y CA -0.987 57.093 58.100 -0.034 0.000 1.023 267 Y CB 1.381 39.776 38.460 -0.109 0.000 1.308 267 Y HN 0.890 nan 8.280 nan 0.000 0.457 268 H N 3.506 122.200 119.070 -0.627 0.000 2.518 268 H HA -0.046 4.510 4.556 -0.000 0.000 0.292 268 H C 1.703 176.763 175.328 -0.447 0.000 1.068 268 H CA 1.834 57.637 56.048 -0.408 0.000 1.275 268 H CB 0.081 29.664 29.762 -0.298 0.000 1.375 268 H HN 0.705 nan 8.280 nan 0.000 0.563 269 A N -0.341 122.055 122.820 -0.708 0.000 2.186 269 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 269 A C 2.491 179.982 177.584 -0.154 0.000 1.159 269 A CA 1.421 53.231 52.037 -0.377 0.000 0.680 269 A CB -0.704 18.085 19.000 -0.352 0.000 0.787 269 A HN 0.623 nan 8.150 nan 0.000 0.467 270 S N -1.356 114.269 115.700 -0.125 0.000 2.436 270 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 270 S C 1.679 176.226 174.600 -0.088 0.000 1.014 270 S CA 1.011 59.189 58.200 -0.036 0.000 0.950 270 S CB -0.092 63.111 63.200 0.004 0.000 0.784 270 S HN 0.573 nan 8.310 nan 0.000 0.504 271 Q N 0.323 119.998 119.800 -0.207 0.000 2.423 271 Q HA 0.395 4.735 4.340 -0.000 0.000 0.231 271 Q C -0.054 175.773 176.000 -0.289 0.000 0.894 271 Q CA 0.695 56.366 55.803 -0.219 0.000 0.938 271 Q CB 0.276 28.902 28.738 -0.187 0.000 1.079 271 Q HN 0.388 nan 8.270 nan 0.000 0.552 272 K N 0.628 120.760 120.400 -0.446 0.000 2.385 272 K HA 0.434 4.754 4.320 -0.000 0.000 0.248 272 K C -0.637 175.851 176.600 -0.187 0.000 0.955 272 K CA -0.925 55.183 56.287 -0.298 0.000 0.816 272 K CB 2.700 34.995 32.500 -0.342 0.000 1.250 272 K HN -0.217 nan 8.250 nan 0.000 0.434 273 V N 1.934 121.799 119.914 -0.081 0.000 2.479 273 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 273 V C 0.017 176.114 176.094 0.004 0.000 1.031 273 V CA -0.407 61.881 62.300 -0.021 0.000 1.038 273 V CB 0.823 32.652 31.823 0.009 0.000 0.981 273 V HN 0.345 nan 8.190 nan 0.000 0.478 274 V N 7.875 127.815 119.914 0.043 0.000 2.357 274 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 274 V C -2.286 173.898 176.094 0.150 0.000 1.015 274 V CA -1.615 60.757 62.300 0.120 0.000 0.827 274 V CB 1.560 33.481 31.823 0.164 0.000 1.018 274 V HN 0.773 nan 8.190 nan 0.000 0.432 275 P HA 0.410 nan 4.420 nan 0.000 0.267 275 P C 1.003 178.360 177.300 0.094 0.000 1.205 275 P CA 1.029 64.189 63.100 0.101 0.000 0.765 275 P CB 1.032 32.785 31.700 0.089 0.000 0.828 276 G N 2.110 110.908 108.800 -0.003 0.000 2.307 276 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.210 276 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.210 276 G C -0.134 174.573 174.900 -0.322 0.000 1.005 276 G CA -0.542 44.462 45.100 -0.159 0.000 0.634 276 G HN 0.499 nan 8.290 nan 0.000 0.496 277 Y N 3.532 123.617 120.300 -0.359 0.000 2.636 277 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 277 Y C 1.141 176.966 175.900 -0.125 0.000 1.286 277 Y CA 0.098 58.032 58.100 -0.277 0.000 1.688 277 Y CB -0.180 38.237 38.460 -0.071 0.000 1.662 277 Y HN 0.385 nan 8.280 nan 0.000 0.465 278 G N 0.576 109.256 108.800 -0.200 0.000 2.641 278 G HA2 0.437 4.397 3.960 -0.000 0.000 0.239 278 G HA3 0.437 4.397 3.960 -0.000 0.000 0.239 278 G C 0.803 175.599 174.900 -0.174 0.000 1.402 278 G CA -0.467 44.552 45.100 -0.134 0.000 1.046 278 G HN 0.946 nan 8.290 nan 0.000 0.565 279 G N -2.129 106.620 108.800 -0.085 0.000 2.175 279 G HA2 0.211 4.171 3.960 -0.000 0.000 0.265 279 G HA3 0.211 4.171 3.960 -0.000 0.000 0.265 279 G C 1.486 176.351 174.900 -0.059 0.000 0.979 279 G CA 1.315 46.375 45.100 -0.066 0.000 0.663 279 G HN 2.529 nan 8.290 nan 0.000 0.533 280 G N -1.684 107.090 108.800 -0.043 0.000 2.157 280 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 280 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 280 G C 1.175 175.966 174.900 -0.182 0.000 0.982 280 G CA 1.025 46.077 45.100 -0.080 0.000 0.650 280 G HN 0.612 nan 8.290 nan 0.000 0.527 281 M N 1.585 121.040 119.600 -0.241 0.000 2.159 281 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 281 M C 2.829 179.109 176.300 -0.034 0.000 1.063 281 M CA 2.313 57.424 55.300 -0.315 0.000 1.110 281 M CB -1.233 30.861 32.600 -0.844 0.000 1.374 281 M HN 0.722 nan 8.290 nan 0.000 0.411 282 S N -0.461 115.302 115.700 0.106 0.000 2.383 282 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 282 S C 2.029 176.705 174.600 0.127 0.000 1.026 282 S CA 1.526 59.904 58.200 0.297 0.000 0.981 282 S CB -0.630 62.732 63.200 0.269 0.000 0.818 282 S HN 0.420 nan 8.310 nan 0.000 0.472 283 S N 2.865 118.592 115.700 0.046 0.000 2.356 283 S HA 0.085 4.555 4.470 -0.000 0.000 0.223 283 S C 2.371 176.939 174.600 -0.052 0.000 1.032 283 S CA 1.026 59.227 58.200 0.002 0.000 1.005 283 S CB -0.942 62.223 63.200 -0.058 0.000 0.867 283 S HN 0.778 nan 8.310 nan 0.000 0.449 284 A N 2.155 124.913 122.820 -0.103 0.000 1.902 284 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 284 A C 2.084 179.661 177.584 -0.012 0.000 1.181 284 A CA 1.310 53.295 52.037 -0.086 0.000 0.623 284 A CB -0.349 18.586 19.000 -0.108 0.000 0.818 284 A HN 0.226 nan 8.150 nan 0.000 0.443 285 K N -0.096 120.336 120.400 0.054 0.000 2.097 285 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 285 K C 2.205 178.827 176.600 0.036 0.000 1.050 285 K CA 1.238 57.571 56.287 0.077 0.000 0.938 285 K CB -0.804 31.806 32.500 0.182 0.000 0.718 285 K HN 0.455 nan 8.250 nan 0.000 0.442 286 A N 1.409 124.250 122.820 0.036 0.000 1.930 286 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 286 A C 2.397 179.986 177.584 0.008 0.000 1.175 286 A CA 1.934 53.983 52.037 0.020 0.000 0.627 286 A CB -0.512 18.504 19.000 0.027 0.000 0.815 286 A HN 0.277 nan 8.150 nan 0.000 0.443 287 A N -0.502 122.320 122.820 0.003 0.000 1.898 287 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 287 A C 2.128 179.703 177.584 -0.016 0.000 1.181 287 A CA 1.589 53.626 52.037 -0.001 0.000 0.620 287 A CB -0.623 18.373 19.000 -0.006 0.000 0.819 287 A HN 0.652 nan 8.150 nan 0.000 0.442 288 L N 0.103 121.307 121.223 -0.031 0.000 2.012 288 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 288 L C 2.204 179.040 176.870 -0.056 0.000 1.073 288 L CA 2.506 57.308 54.840 -0.064 0.000 0.748 288 L CB -0.510 41.504 42.059 -0.075 0.000 0.891 288 L HN 0.522 nan 8.230 nan 0.000 0.431 289 E N -1.392 118.787 120.200 -0.035 0.000 2.106 289 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 289 E C 2.259 178.846 176.600 -0.021 0.000 0.984 289 E CA 1.216 57.597 56.400 -0.033 0.000 0.806 289 E CB -0.142 29.545 29.700 -0.022 0.000 0.750 289 E HN 0.539 nan 8.360 nan 0.000 0.458 290 S N 0.619 116.312 115.700 -0.011 0.000 2.371 290 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 290 S C 1.434 176.032 174.600 -0.002 0.000 1.029 290 S CA 1.192 59.390 58.200 -0.004 0.000 0.978 290 S CB -0.111 63.092 63.200 0.005 0.000 0.833 290 S HN 0.139 nan 8.310 nan 0.000 0.466 291 D N 0.835 121.231 120.400 -0.007 0.000 2.219 291 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 291 D C 1.930 178.224 176.300 -0.009 0.000 0.970 291 D CA 1.158 55.157 54.000 -0.002 0.000 0.851 291 D CB -0.764 40.023 40.800 -0.021 0.000 0.943 291 D HN 0.394 nan 8.370 nan 0.000 0.488 292 T N 0.654 115.190 114.554 -0.030 0.000 2.788 292 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 292 T C 1.992 176.686 174.700 -0.010 0.000 1.044 292 T CA 0.852 62.932 62.100 -0.034 0.000 1.139 292 T CB 0.101 68.938 68.868 -0.051 0.000 0.867 292 T HN 0.172 nan 8.240 nan 0.000 0.454 293 R N 0.293 120.790 120.500 -0.005 0.000 2.066 293 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 293 R C 2.541 178.852 176.300 0.017 0.000 1.131 293 R CA 0.985 57.086 56.100 0.002 0.000 0.955 293 R CB -0.672 29.623 30.300 -0.008 0.000 0.851 293 R HN 0.238 nan 8.270 nan 0.000 0.432 294 V N 1.735 121.663 119.914 0.023 0.000 2.343 294 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 294 V C 2.319 178.478 176.094 0.109 0.000 1.051 294 V CA 1.632 63.959 62.300 0.045 0.000 1.036 294 V CB -0.460 31.414 31.823 0.086 0.000 0.654 294 V HN 0.283 nan 8.190 nan 0.000 0.451 295 L N 0.136 121.428 121.223 0.114 0.000 2.141 295 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 295 L C 2.722 179.645 176.870 0.088 0.000 1.094 295 L CA 1.321 56.238 54.840 0.129 0.000 0.763 295 L CB -0.784 41.304 42.059 0.049 0.000 0.908 295 L HN 0.363 nan 8.230 nan 0.000 0.437 296 A N -0.494 122.359 122.820 0.055 0.000 1.933 296 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 296 A C 2.173 179.793 177.584 0.059 0.000 1.175 296 A CA 1.618 53.680 52.037 0.041 0.000 0.628 296 A CB -0.763 18.254 19.000 0.029 0.000 0.814 296 A HN 0.486 nan 8.150 nan 0.000 0.444 297 Y N 0.289 120.536 120.300 -0.088 0.000 2.109 297 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 297 Y C 2.559 178.391 175.900 -0.113 0.000 1.131 297 Y CA 2.149 60.160 58.100 -0.149 0.000 1.121 297 Y CB -0.577 37.714 38.460 -0.282 0.000 0.987 297 Y HN 0.472 nan 8.280 nan 0.000 0.495 298 H N 0.148 119.172 119.070 -0.076 0.000 2.321 298 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 298 H C 2.437 177.751 175.328 -0.024 0.000 1.087 298 H CA 2.029 57.993 56.048 -0.138 0.000 1.319 298 H CB -0.638 29.144 29.762 0.032 0.000 1.379 298 H HN 0.382 nan 8.280 nan 0.000 0.501 299 L N -0.170 121.146 121.223 0.155 0.000 2.141 299 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 299 L C 2.748 179.694 176.870 0.126 0.000 1.094 299 L CA 0.891 55.830 54.840 0.165 0.000 0.763 299 L CB -0.585 41.501 42.059 0.046 0.000 0.908 299 L HN 0.281 nan 8.230 nan 0.000 0.437 300 G N -0.305 108.511 108.800 0.027 0.000 2.394 300 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 300 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 300 G C 1.750 176.626 174.900 -0.040 0.000 1.176 300 G CA 0.089 45.187 45.100 -0.003 0.000 0.786 300 G HN 0.115 nan 8.290 nan 0.000 0.533 301 R N 0.421 120.842 120.500 -0.132 0.000 2.062 301 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 301 R C 2.533 178.747 176.300 -0.143 0.000 1.128 301 R CA 1.562 57.561 56.100 -0.168 0.000 0.960 301 R CB -1.472 28.630 30.300 -0.330 0.000 0.855 301 R HN 0.497 nan 8.270 nan 0.000 0.432 302 N N -0.108 118.507 118.700 -0.141 0.000 2.376 302 N HA -0.093 4.647 4.740 -0.000 0.000 0.177 302 N C 1.228 176.440 175.510 -0.498 0.000 1.024 302 N CA 0.983 53.841 53.050 -0.321 0.000 0.893 302 N CB -0.113 38.142 38.487 -0.388 0.000 0.980 302 N HN 0.286 nan 8.380 nan 0.000 0.439 303 Y N -1.463 118.809 120.300 -0.047 0.000 2.563 303 Y HA 0.353 4.903 4.550 -0.000 0.000 0.250 303 Y C 0.792 176.674 175.900 -0.030 0.000 1.126 303 Y CA -0.704 57.377 58.100 -0.033 0.000 1.231 303 Y CB -0.262 38.183 38.460 -0.025 0.000 1.288 303 Y HN 0.374 nan 8.280 nan 0.000 0.537 304 N N 1.153 119.909 118.700 0.092 0.000 2.735 304 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 304 N C -0.863 174.680 175.510 0.055 0.000 1.083 304 N CA -0.001 53.076 53.050 0.046 0.000 0.703 304 N CB -0.779 37.722 38.487 0.024 0.000 1.005 304 N HN 0.286 nan 8.380 nan 0.000 0.550 305 I N 0.999 121.613 120.570 0.073 0.000 2.493 305 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 305 I C 0.547 176.670 176.117 0.010 0.000 0.998 305 I CA -0.703 60.618 61.300 0.035 0.000 1.137 305 I CB 1.631 39.644 38.000 0.022 0.000 1.310 305 I HN 0.075 nan 8.210 nan 0.000 0.445 306 R N 5.502 125.995 120.500 -0.012 0.000 2.598 306 R HA 0.755 5.095 4.340 -0.000 0.000 0.279 306 R C -0.940 175.340 176.300 -0.034 0.000 0.984 306 R CA -0.839 55.246 56.100 -0.024 0.000 0.999 306 R CB 2.437 32.712 30.300 -0.042 0.000 1.114 306 R HN 0.532 nan 8.270 nan 0.000 0.493 307 I N 1.336 121.886 120.570 -0.033 0.000 2.644 307 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 307 I C -1.591 174.499 176.117 -0.044 0.000 1.180 307 I CA -0.532 60.743 61.300 -0.042 0.000 1.040 307 I CB 1.787 39.764 38.000 -0.039 0.000 1.255 307 I HN 0.656 nan 8.210 nan 0.000 0.422 308 N N 3.452 122.119 118.700 -0.055 0.000 2.647 308 N HA 0.476 5.216 4.740 -0.000 0.000 0.266 308 N C -1.526 173.943 175.510 -0.068 0.000 1.373 308 N CA -0.527 52.491 53.050 -0.055 0.000 0.807 308 N CB 2.462 40.917 38.487 -0.053 0.000 1.513 308 N HN 0.483 nan 8.380 nan 0.000 0.505 309 T N 0.276 114.785 114.554 -0.076 0.000 2.893 309 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 309 T C -1.056 173.573 174.700 -0.119 0.000 1.027 309 T CA -0.504 61.540 62.100 -0.094 0.000 0.988 309 T CB 0.663 69.472 68.868 -0.098 0.000 1.043 309 T HN 0.283 nan 8.240 nan 0.000 0.461 310 I N 3.398 123.890 120.570 -0.130 0.000 2.339 310 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 310 I C 0.406 176.397 176.117 -0.209 0.000 0.994 310 I CA -0.585 60.616 61.300 -0.165 0.000 1.191 310 I CB 1.820 39.727 38.000 -0.154 0.000 1.343 310 I HN 0.490 nan 8.210 nan 0.000 0.458 311 S N 6.047 121.556 115.700 -0.318 0.000 2.473 311 S HA 0.568 5.038 4.470 -0.000 0.000 0.312 311 S C 0.135 174.630 174.600 -0.174 0.000 1.087 311 S CA -0.618 57.379 58.200 -0.338 0.000 1.077 311 S CB -0.004 62.671 63.200 -0.875 0.000 1.065 311 S HN 0.649 nan 8.310 nan 0.000 0.510 312 A N 3.963 126.729 122.820 -0.090 0.000 2.304 312 A HA 0.753 5.073 4.320 -0.000 0.000 0.271 312 A C 0.912 178.594 177.584 0.163 0.000 1.091 312 A CA -0.208 51.787 52.037 -0.070 0.000 0.812 312 A CB 0.180 18.935 19.000 -0.407 0.000 1.056 312 A HN 0.844 nan 8.150 nan 0.000 0.489 313 G N 0.009 108.918 108.800 0.181 0.000 2.563 313 G HA2 0.552 4.512 3.960 -0.000 0.000 0.283 313 G HA3 0.552 4.512 3.960 -0.000 0.000 0.283 313 G C -2.427 172.622 174.900 0.248 0.000 1.309 313 G CA -1.224 44.021 45.100 0.241 0.000 1.022 313 G HN 0.640 nan 8.290 nan 0.000 0.501 314 P HA 0.287 nan 4.420 nan 0.000 0.271 314 P C -1.103 176.223 177.300 0.043 0.000 1.216 314 P CA -0.087 63.047 63.100 0.057 0.000 0.771 314 P CB 1.617 33.303 31.700 -0.024 0.000 0.864 315 L N 2.454 123.660 121.223 -0.028 0.000 2.436 315 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 315 L C 0.054 176.840 176.870 -0.141 0.000 0.974 315 L CA -0.719 54.034 54.840 -0.146 0.000 0.826 315 L CB 2.154 43.928 42.059 -0.475 0.000 1.291 315 L HN 0.200 nan 8.230 nan 0.000 0.406 316 K N 3.215 123.546 120.400 -0.115 0.000 2.155 316 K HA 0.294 4.614 4.320 -0.000 0.000 0.240 316 K C -0.190 176.354 176.600 -0.093 0.000 1.193 316 K CA -0.025 56.213 56.287 -0.081 0.000 1.104 316 K CB -0.075 32.391 32.500 -0.056 0.000 1.558 316 K HN 0.773 nan 8.250 nan 0.000 0.313 317 S N 0.976 116.615 115.700 -0.102 0.000 2.707 317 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 317 S C 1.618 176.193 174.600 -0.043 0.000 1.179 317 S CA -0.397 57.744 58.200 -0.098 0.000 0.992 317 S CB 1.565 64.693 63.200 -0.120 0.000 1.030 317 S HN 0.587 nan 8.310 nan 0.000 0.554 318 R N 0.371 120.852 120.500 -0.032 0.000 2.083 318 R HA 0.100 4.440 4.340 -0.000 0.000 0.237 318 R C 2.693 179.001 176.300 0.014 0.000 1.137 318 R CA 2.274 58.373 56.100 -0.001 0.000 0.951 318 R CB -2.063 28.244 30.300 0.012 0.000 0.851 318 R HN 1.116 nan 8.270 nan 0.000 0.434 319 A N 0.642 123.467 122.820 0.008 0.000 1.972 319 A HA 0.283 4.603 4.320 -0.000 0.000 0.219 319 A C 2.795 180.400 177.584 0.034 0.000 1.169 319 A CA 1.692 53.738 52.037 0.015 0.000 0.635 319 A CB -0.747 18.249 19.000 -0.006 0.000 0.810 319 A HN 1.012 nan 8.150 nan 0.000 0.446 320 A N -0.886 121.956 122.820 0.038 0.000 2.024 320 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 320 A C 2.189 179.840 177.584 0.112 0.000 1.164 320 A CA 2.179 54.266 52.037 0.085 0.000 0.643 320 A CB -1.062 17.964 19.000 0.043 0.000 0.806 320 A HN 0.421 nan 8.150 nan 0.000 0.451 321 T N -0.014 114.581 114.554 0.069 0.000 2.995 321 T HA 0.138 4.488 4.350 -0.000 0.000 0.269 321 T C 2.066 176.810 174.700 0.074 0.000 1.091 321 T CA 0.934 63.077 62.100 0.072 0.000 1.128 321 T CB -0.244 68.651 68.868 0.045 0.000 0.891 321 T HN 0.582 nan 8.240 nan 0.000 0.492 322 A N 1.544 124.400 122.820 0.059 0.000 2.070 322 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 322 A C 1.879 179.486 177.584 0.039 0.000 1.159 322 A CA 0.855 52.918 52.037 0.043 0.000 0.656 322 A CB -0.801 18.216 19.000 0.028 0.000 0.800 322 A HN 0.598 nan 8.150 nan 0.000 0.453 323 I N 0.004 120.613 120.570 0.065 0.000 3.620 323 I HA -0.035 4.135 4.170 -0.000 0.000 0.305 323 I C -0.167 176.004 176.117 0.091 0.000 1.243 323 I CA -0.214 61.113 61.300 0.046 0.000 1.196 323 I CB -1.101 36.936 38.000 0.062 0.000 1.004 323 I HN 0.347 nan 8.210 nan 0.000 0.487 368 F N 1.546 121.557 119.950 0.101 0.000 2.065 368 F HA -0.005 4.521 4.527 -0.000 0.000 0.298 368 F C 1.926 177.830 175.800 0.174 0.000 1.112 368 F CA 1.634 59.725 58.000 0.152 0.000 1.212 368 F CB -0.307 38.770 39.000 0.128 0.000 0.975 368 F HN 0.571 nan 8.300 nan 0.000 0.476 369 I N 0.894 121.354 120.570 -0.184 0.000 2.286 369 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 369 I C 1.849 177.857 176.117 -0.182 0.000 1.115 369 I CA 1.721 62.843 61.300 -0.297 0.000 1.392 369 I CB -1.101 36.872 38.000 -0.046 0.000 1.065 369 I HN 0.258 nan 8.210 nan 0.000 0.418 370 D N -0.595 119.775 120.400 -0.050 0.000 2.144 370 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 370 D C 1.987 178.302 176.300 0.026 0.000 0.978 370 D CA 1.101 55.099 54.000 -0.004 0.000 0.833 370 D CB -0.318 40.505 40.800 0.039 0.000 0.961 370 D HN 0.378 nan 8.370 nan 0.000 0.470 371 Y N 2.016 122.264 120.300 -0.086 0.000 2.163 371 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 371 Y C 2.301 178.175 175.900 -0.044 0.000 1.136 371 Y CA 1.431 59.510 58.100 -0.035 0.000 1.147 371 Y CB -0.531 37.923 38.460 -0.009 0.000 0.987 371 Y HN -0.073 nan 8.280 nan 0.000 0.509 372 A N 0.611 123.227 122.820 -0.341 0.000 1.883 372 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 372 A C 2.367 179.845 177.584 -0.178 0.000 1.186 372 A CA 2.091 53.904 52.037 -0.374 0.000 0.624 372 A CB -1.192 17.506 19.000 -0.504 0.000 0.822 372 A HN 0.569 nan 8.150 nan 0.000 0.444 373 I N -0.375 120.110 120.570 -0.142 0.000 2.226 373 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 373 I C 3.090 179.173 176.117 -0.057 0.000 1.100 373 I CA 1.583 62.841 61.300 -0.070 0.000 1.374 373 I CB -0.677 37.287 38.000 -0.060 0.000 1.057 373 I HN 0.560 nan 8.210 nan 0.000 0.413 374 E N 0.471 120.632 120.200 -0.064 0.000 2.077 374 E HA -0.322 4.028 4.350 -0.000 0.000 0.193 374 E C 1.985 178.526 176.600 -0.098 0.000 0.989 374 E CA 1.569 57.931 56.400 -0.063 0.000 0.800 374 E CB -1.304 28.390 29.700 -0.010 0.000 0.746 374 E HN 0.633 nan 8.360 nan 0.000 0.452 375 Y N 0.915 121.070 120.300 -0.243 0.000 2.181 375 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 375 Y C 2.963 178.823 175.900 -0.067 0.000 1.146 375 Y CA 2.077 60.075 58.100 -0.171 0.000 1.164 375 Y CB -0.392 37.863 38.460 -0.342 0.000 0.982 375 Y HN 0.274 nan 8.280 nan 0.000 0.515 376 S N -0.072 115.703 115.700 0.125 0.000 2.348 376 S HA -0.214 4.256 4.470 -0.000 0.000 0.221 376 S C 1.807 176.393 174.600 -0.023 0.000 1.033 376 S CA 1.741 59.998 58.200 0.095 0.000 1.010 376 S CB -0.395 62.853 63.200 0.080 0.000 0.891 376 S HN 0.667 nan 8.310 nan 0.000 0.442 377 E N 0.371 120.531 120.200 -0.068 0.000 2.338 377 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 377 E C 2.001 178.494 176.600 -0.179 0.000 1.007 377 E CA 0.718 57.061 56.400 -0.095 0.000 0.849 377 E CB -0.022 29.630 29.700 -0.080 0.000 0.774 377 E HN 0.526 nan 8.360 nan 0.000 0.506 378 K N -0.078 120.131 120.400 -0.319 0.000 2.244 378 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 378 K C 1.044 177.249 176.600 -0.658 0.000 1.052 378 K CA 0.500 56.454 56.287 -0.555 0.000 0.980 378 K CB 0.321 32.316 32.500 -0.842 0.000 0.838 378 K HN 0.109 nan 8.250 nan 0.000 0.481 379 Y N 0.239 120.379 120.300 -0.267 0.000 2.442 379 Y HA 0.374 4.924 4.550 -0.000 0.000 0.250 379 Y C 0.633 176.468 175.900 -0.108 0.000 1.113 379 Y CA -0.628 57.328 58.100 -0.239 0.000 1.273 379 Y CB 0.776 38.966 38.460 -0.450 0.000 1.138 379 Y HN 0.005 nan 8.280 nan 0.000 0.522 380 A N 2.149 124.996 122.820 0.045 0.000 2.445 380 A HA 0.110 4.430 4.320 -0.000 0.000 0.242 380 A C -1.267 176.330 177.584 0.020 0.000 1.075 380 A CA -1.068 50.996 52.037 0.045 0.000 0.777 380 A CB -0.092 18.928 19.000 0.033 0.000 1.013 380 A HN 0.088 nan 8.150 nan 0.000 0.493 381 P HA -0.075 nan 4.420 nan 0.000 0.218 381 P C 0.052 177.351 177.300 -0.002 0.000 1.148 381 P CA 1.172 64.276 63.100 0.007 0.000 0.822 381 P CB 0.005 31.706 31.700 0.002 0.000 0.784 382 L N 0.706 121.928 121.223 -0.002 0.000 2.264 382 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 382 L C 0.762 177.626 176.870 -0.011 0.000 1.039 382 L CA -0.544 54.292 54.840 -0.006 0.000 0.829 382 L CB 0.933 42.992 42.059 -0.001 0.000 1.211 382 L HN -0.247 nan 8.230 nan 0.000 0.427 383 R N 4.776 125.262 120.500 -0.023 0.000 2.608 383 R HA 0.168 4.508 4.340 -0.000 0.000 0.277 383 R C -0.444 175.839 176.300 -0.028 0.000 1.341 383 R CA -0.098 55.980 56.100 -0.037 0.000 1.199 383 R CB 0.276 30.543 30.300 -0.054 0.000 1.156 383 R HN 0.621 nan 8.270 nan 0.000 0.558 384 Q N 0.377 120.165 119.800 -0.019 0.000 2.534 384 Q HA 0.324 4.664 4.340 -0.000 0.000 0.290 384 Q C -1.335 174.662 176.000 -0.005 0.000 0.991 384 Q CA -1.222 54.574 55.803 -0.011 0.000 0.783 384 Q CB 1.719 30.455 28.738 -0.003 0.000 1.470 384 Q HN 0.060 nan 8.270 nan 0.000 0.406 385 K N 1.379 121.778 120.400 -0.002 0.000 2.339 385 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 385 K C -0.794 175.818 176.600 0.021 0.000 1.050 385 K CA -0.503 55.786 56.287 0.004 0.000 0.956 385 K CB 0.556 33.056 32.500 -0.000 0.000 0.990 385 K HN 0.607 nan 8.250 nan 0.000 0.475 386 L N 6.598 127.842 121.223 0.034 0.000 2.361 386 L HA 0.244 4.583 4.340 -0.000 0.000 0.278 386 L C -1.028 175.885 176.870 0.071 0.000 1.113 386 L CA 0.233 55.112 54.840 0.065 0.000 0.849 386 L CB 0.366 42.481 42.059 0.094 0.000 1.155 386 L HN 0.568 nan 8.230 nan 0.000 0.452 387 L N 3.937 125.210 121.223 0.084 0.000 2.344 387 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 387 L C 1.507 178.467 176.870 0.149 0.000 1.035 387 L CA -0.234 54.655 54.840 0.081 0.000 0.807 387 L CB 1.753 43.850 42.059 0.065 0.000 1.237 387 L HN 0.821 nan 8.230 nan 0.000 0.442 388 S N -1.243 114.522 115.700 0.109 0.000 2.399 388 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 388 S C 1.646 176.387 174.600 0.235 0.000 1.022 388 S CA 1.502 59.821 58.200 0.197 0.000 0.983 388 S CB -0.737 62.496 63.200 0.056 0.000 0.803 388 S HN 0.886 nan 8.310 nan 0.000 0.480 389 T N -0.884 113.757 114.554 0.144 0.000 3.035 389 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 389 T C 1.236 175.991 174.700 0.090 0.000 1.109 389 T CA 1.026 63.190 62.100 0.106 0.000 1.119 389 T CB -0.459 68.457 68.868 0.080 0.000 0.900 389 T HN 0.265 nan 8.240 nan 0.000 0.503 390 D N 1.222 121.684 120.400 0.104 0.000 2.144 390 D HA 0.037 4.677 4.640 -0.000 0.000 0.200 390 D C 1.819 178.154 176.300 0.059 0.000 0.978 390 D CA 0.670 54.714 54.000 0.074 0.000 0.833 390 D CB -0.149 40.699 40.800 0.079 0.000 0.961 390 D HN 0.360 nan 8.370 nan 0.000 0.470 391 I N 0.953 121.570 120.570 0.079 0.000 2.353 391 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 391 I C 2.497 178.616 176.117 0.004 0.000 1.119 391 I CA 0.797 62.083 61.300 -0.023 0.000 1.417 391 I CB -0.703 37.160 38.000 -0.227 0.000 1.078 391 I HN -0.040 nan 8.210 nan 0.000 0.421 392 G N -0.004 108.831 108.800 0.058 0.000 2.446 392 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 392 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 392 G C 1.807 176.726 174.900 0.032 0.000 1.168 392 G CA 1.275 46.400 45.100 0.041 0.000 0.771 392 G HN 0.505 nan 8.290 nan 0.000 0.551 393 S N 0.159 115.883 115.700 0.039 0.000 2.402 393 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 393 S C 2.245 176.885 174.600 0.067 0.000 1.021 393 S CA 1.346 59.572 58.200 0.043 0.000 0.974 393 S CB -0.336 62.881 63.200 0.029 0.000 0.800 393 S HN 0.119 nan 8.310 nan 0.000 0.484 394 V N 2.334 122.282 119.914 0.056 0.000 2.453 394 V HA -0.010 4.110 4.120 -0.000 0.000 0.247 394 V C 3.103 179.265 176.094 0.114 0.000 1.048 394 V CA 1.412 63.769 62.300 0.095 0.000 1.049 394 V CB -1.420 30.432 31.823 0.048 0.000 0.672 394 V HN 0.647 nan 8.190 nan 0.000 0.457 395 A N -0.573 122.273 122.820 0.043 0.000 1.933 395 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 395 A C 2.551 180.148 177.584 0.021 0.000 1.175 395 A CA 2.149 54.192 52.037 0.009 0.000 0.628 395 A CB -0.735 18.252 19.000 -0.021 0.000 0.814 395 A HN 0.466 nan 8.150 nan 0.000 0.444 396 S N -1.482 114.246 115.700 0.047 0.000 2.368 396 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 396 S C 1.745 176.395 174.600 0.084 0.000 1.030 396 S CA 1.634 59.863 58.200 0.048 0.000 0.999 396 S CB -0.515 62.717 63.200 0.053 0.000 0.844 396 S HN 0.624 nan 8.310 nan 0.000 0.459 397 F N 2.101 122.040 119.950 -0.017 0.000 2.113 397 F HA 0.073 4.600 4.527 -0.000 0.000 0.297 397 F C 1.756 177.547 175.800 -0.015 0.000 1.103 397 F CA 1.405 59.397 58.000 -0.013 0.000 1.248 397 F CB -0.558 38.435 39.000 -0.012 0.000 0.999 397 F HN 0.178 nan 8.300 nan 0.000 0.475 398 L N -0.120 120.977 121.223 -0.211 0.000 2.191 398 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 398 L C 2.262 178.996 176.870 -0.228 0.000 1.103 398 L CA 0.898 55.553 54.840 -0.309 0.000 0.769 398 L CB -0.584 41.407 42.059 -0.113 0.000 0.908 398 L HN 0.252 nan 8.230 nan 0.000 0.438 399 L N -1.041 120.098 121.223 -0.139 0.000 2.418 399 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 399 L C 1.567 178.377 176.870 -0.099 0.000 1.125 399 L CA -0.127 54.654 54.840 -0.099 0.000 0.835 399 L CB -0.141 41.883 42.059 -0.058 0.000 0.953 399 L HN 0.275 nan 8.230 nan 0.000 0.454 400 S N -0.558 115.068 115.700 -0.124 0.000 2.669 400 S HA 0.345 4.815 4.470 -0.000 0.000 0.270 400 S C 1.353 175.874 174.600 -0.132 0.000 1.225 400 S CA -0.108 58.036 58.200 -0.092 0.000 0.991 400 S CB 1.458 64.633 63.200 -0.041 0.000 0.987 400 S HN 0.187 nan 8.310 nan 0.000 0.552 401 R N 0.346 120.801 120.500 -0.076 0.000 2.328 401 R HA 0.062 4.402 4.340 -0.000 0.000 0.207 401 R C 1.635 177.887 176.300 -0.080 0.000 1.056 401 R CA 1.699 57.757 56.100 -0.069 0.000 1.016 401 R CB -1.670 28.612 30.300 -0.030 0.000 0.872 401 R HN 0.940 nan 8.270 nan 0.000 0.471 402 E N 0.802 120.948 120.200 -0.089 0.000 2.268 402 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 402 E C 1.333 177.840 176.600 -0.155 0.000 0.995 402 E CA 1.381 57.767 56.400 -0.023 0.000 0.836 402 E CB 0.161 29.962 29.700 0.169 0.000 0.763 402 E HN 0.692 nan 8.360 nan 0.000 0.491 403 S N 0.397 115.829 115.700 -0.446 0.000 2.561 403 S HA 0.216 4.686 4.470 -0.000 0.000 0.245 403 S C 1.312 175.781 174.600 -0.218 0.000 1.001 403 S CA -0.573 57.330 58.200 -0.496 0.000 1.002 403 S CB 0.381 63.042 63.200 -0.899 0.000 0.805 403 S HN 0.097 nan 8.310 nan 0.000 0.458 404 R N 1.431 121.852 120.500 -0.132 0.000 2.153 404 R HA -0.180 4.159 4.340 -0.000 0.000 0.252 404 R C 1.644 177.916 176.300 -0.048 0.000 1.158 404 R CA 1.835 57.891 56.100 -0.073 0.000 0.975 404 R CB -0.537 29.739 30.300 -0.040 0.000 0.871 404 R HN 0.578 nan 8.270 nan 0.000 0.450 405 A N -0.088 122.712 122.820 -0.033 0.000 2.379 405 A HA 0.281 4.601 4.320 -0.000 0.000 0.236 405 A C 0.281 177.858 177.584 -0.011 0.000 1.272 405 A CA -0.286 51.743 52.037 -0.013 0.000 0.886 405 A CB 0.246 19.249 19.000 0.005 0.000 0.962 405 A HN 0.183 nan 8.150 nan 0.000 0.504 406 I N -0.071 120.479 120.570 -0.033 0.000 2.362 406 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 406 I C -0.122 175.974 176.117 -0.034 0.000 0.994 406 I CA -0.256 61.030 61.300 -0.024 0.000 1.158 406 I CB 2.067 40.052 38.000 -0.025 0.000 1.315 406 I HN 0.041 nan 8.210 nan 0.000 0.451 407 T N 3.203 117.748 114.554 -0.016 0.000 2.942 407 T HA 0.523 4.873 4.350 -0.000 0.000 0.327 407 T C 0.351 175.047 174.700 -0.006 0.000 1.360 407 T CA 0.337 62.427 62.100 -0.017 0.000 1.055 407 T CB 1.499 70.360 68.868 -0.012 0.000 1.261 407 T HN 0.995 nan 8.240 nan 0.000 0.485 408 G N 2.519 111.313 108.800 -0.010 0.000 2.155 408 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.257 408 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.257 408 G C -0.013 174.881 174.900 -0.009 0.000 0.983 408 G CA 0.398 45.495 45.100 -0.006 0.000 0.676 408 G HN 0.740 nan 8.290 nan 0.000 0.528 409 Q N 0.014 119.808 119.800 -0.011 0.000 2.205 409 Q HA 0.616 4.956 4.340 -0.000 0.000 0.249 409 Q C -0.140 175.845 176.000 -0.026 0.000 0.948 409 Q CA -0.091 55.708 55.803 -0.006 0.000 0.895 409 Q CB 1.322 30.065 28.738 0.009 0.000 1.249 409 Q HN 0.155 nan 8.270 nan 0.000 0.458 410 T N 2.343 116.883 114.554 -0.023 0.000 2.821 410 T HA 0.429 4.779 4.350 -0.000 0.000 0.307 410 T C -0.051 174.600 174.700 -0.082 0.000 1.034 410 T CA -0.437 61.611 62.100 -0.087 0.000 0.953 410 T CB 0.190 69.005 68.868 -0.088 0.000 0.968 410 T HN 0.228 nan 8.240 nan 0.000 0.462 411 I N 3.881 124.389 120.570 -0.104 0.000 2.315 411 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 411 I C -0.223 175.822 176.117 -0.119 0.000 1.006 411 I CA -1.008 60.272 61.300 -0.034 0.000 1.265 411 I CB 0.642 38.646 38.000 0.008 0.000 1.387 411 I HN 0.587 nan 8.210 nan 0.000 0.475 412 Y N 5.074 125.360 120.300 -0.024 0.000 2.336 412 Y HA 0.296 4.846 4.550 -0.000 0.000 0.335 412 Y C 0.483 176.362 175.900 -0.035 0.000 1.046 412 Y CA -0.190 57.885 58.100 -0.042 0.000 1.198 412 Y CB 1.213 39.630 38.460 -0.071 0.000 1.182 412 Y HN 0.227 nan 8.280 nan 0.000 0.502 413 V N 4.226 124.180 119.914 0.066 0.000 2.315 413 V HA 0.207 4.327 4.120 -0.000 0.000 0.265 413 V C -0.729 175.402 176.094 0.061 0.000 1.019 413 V CA -0.629 61.694 62.300 0.039 0.000 0.824 413 V CB 0.621 32.432 31.823 -0.021 0.000 1.072 413 V HN 0.877 nan 8.190 nan 0.000 0.448 414 D N 1.555 122.010 120.400 0.090 0.000 2.822 414 D HA 0.082 4.722 4.640 -0.000 0.000 0.327 414 D C 0.429 176.769 176.300 0.067 0.000 1.577 414 D CA -0.543 53.516 54.000 0.098 0.000 0.785 414 D CB -0.283 40.599 40.800 0.135 0.000 1.199 414 D HN 0.220 nan 8.370 nan 0.000 0.443 415 N N 0.851 119.580 118.700 0.049 0.000 2.708 415 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 415 N C 1.275 176.795 175.510 0.016 0.000 1.123 415 N CA 1.704 54.772 53.050 0.030 0.000 0.739 415 N CB -1.453 37.053 38.487 0.030 0.000 1.113 415 N HN 0.838 nan 8.380 nan 0.000 0.561 416 G N -1.008 107.796 108.800 0.007 0.000 2.159 416 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.256 416 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.256 416 G C 0.879 175.754 174.900 -0.041 0.000 0.977 416 G CA 0.612 45.695 45.100 -0.027 0.000 0.652 416 G HN 0.459 nan 8.290 nan 0.000 0.531 417 L N 2.043 123.259 121.223 -0.012 0.000 2.079 417 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 417 L C 2.532 179.360 176.870 -0.071 0.000 1.081 417 L CA 3.151 57.998 54.840 0.013 0.000 0.752 417 L CB -0.796 41.309 42.059 0.076 0.000 0.896 417 L HN 0.687 nan 8.230 nan 0.000 0.433 418 N N 0.335 118.894 118.700 -0.236 0.000 2.348 418 N HA -0.249 4.491 4.740 -0.000 0.000 0.185 418 N C 1.753 177.066 175.510 -0.328 0.000 1.019 418 N CA 1.922 54.666 53.050 -0.510 0.000 0.880 418 N CB -0.951 36.891 38.487 -1.076 0.000 0.965 418 N HN 0.703 nan 8.380 nan 0.000 0.437 419 I N -3.768 116.675 120.570 -0.210 0.000 3.428 419 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 419 I C 0.145 176.242 176.117 -0.034 0.000 1.287 419 I CA -0.128 61.094 61.300 -0.129 0.000 1.396 419 I CB -0.132 37.805 38.000 -0.104 0.000 1.062 419 I HN -0.009 nan 8.210 nan 0.000 0.471 420 M N 0.553 120.158 119.600 0.009 0.000 2.250 420 M HA 0.205 4.685 4.480 -0.000 0.000 0.344 420 M C 0.320 176.725 176.300 0.175 0.000 1.150 420 M CA 0.069 55.417 55.300 0.081 0.000 1.147 420 M CB 1.325 33.977 32.600 0.086 0.000 1.498 420 M HN 0.228 nan 8.290 nan 0.000 0.461 421 F N 1.506 121.448 119.950 -0.014 0.000 2.534 421 F HA 0.357 4.884 4.527 0.000 0.000 0.274 421 F C -0.096 175.694 175.800 -0.017 0.000 0.917 421 F CA -0.184 57.809 58.000 -0.011 0.000 1.145 421 F CB 0.719 39.710 39.000 -0.015 0.000 1.145 421 F HN 0.297 nan 8.300 nan 0.000 0.746 422 L N 2.806 123.947 121.223 -0.138 0.000 2.309 422 L HA 0.376 4.716 4.340 -0.000 0.000 0.282 422 L C -1.950 174.799 176.870 -0.201 0.000 1.036 422 L CA -2.120 52.541 54.840 -0.299 0.000 0.806 422 L CB 1.057 42.906 42.059 -0.350 0.000 1.220 422 L HN 0.148 nan 8.230 nan 0.000 0.429 423 P HA 0.206 nan 4.420 nan 0.000 0.293 423 P C -1.080 176.047 177.300 -0.288 0.000 1.298 423 P CA -0.444 62.314 63.100 -0.571 0.000 0.757 423 P CB 0.974 31.965 31.700 -1.181 0.000 1.262 424 D N 0.000 120.317 120.400 -0.139 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.035 54.000 0.059 0.000 0.868 424 D CB 0.000 40.891 40.800 0.151 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683