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 3lsy_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 0.000 175.518 175.510 0.013 0.000 1.280 96 N CA 0.000 53.056 53.050 0.011 0.000 0.885 96 N CB 0.000 38.494 38.487 0.012 0.000 1.341 97 E N -0.143 120.064 120.200 0.012 0.000 3.016 97 E HA -0.104 4.246 4.350 -0.000 0.000 0.310 97 E C -0.800 175.807 176.600 0.011 0.000 0.923 97 E CA 0.559 56.969 56.400 0.016 0.000 1.013 97 E CB -2.415 nan 29.700 nan 0.000 1.490 97 E HN 0.918 nan 8.360 nan 0.000 0.403 98 D N 0.082 120.484 120.400 0.002 0.000 2.411 98 D HA 0.500 5.140 4.640 -0.000 0.000 0.225 98 D C 0.447 176.741 176.300 -0.011 0.000 1.156 98 D CA -0.070 53.929 54.000 -0.002 0.000 0.874 98 D CB 0.424 41.222 40.800 -0.004 0.000 1.034 98 D HN 0.674 nan 8.370 nan 0.000 0.502 99 I N 1.273 121.839 120.570 -0.007 0.000 2.412 99 I HA 0.295 4.465 4.170 -0.000 0.000 0.296 99 I C 0.085 176.206 176.117 0.007 0.000 0.987 99 I CA -0.821 60.468 61.300 -0.020 0.000 1.180 99 I CB 2.014 39.995 38.000 -0.031 0.000 1.340 99 I HN 0.232 nan 8.210 nan 0.000 0.455 100 C N 6.971 126.275 119.300 0.007 0.000 2.396 100 C HA 0.518 4.978 4.460 -0.000 0.000 0.321 100 C C -0.560 174.488 174.990 0.096 0.000 1.233 100 C CA -0.790 58.247 59.018 0.032 0.000 1.440 100 C CB 0.340 28.076 27.740 -0.007 0.000 2.110 100 C HN 0.749 nan 8.230 nan 0.000 0.473 101 F N 7.206 127.116 119.950 -0.067 0.000 2.405 101 F HA 0.674 5.201 4.527 0.000 0.000 0.355 101 F C -0.151 175.564 175.800 -0.141 0.000 1.121 101 F CA -0.605 57.340 58.000 -0.092 0.000 1.112 101 F CB 0.575 39.519 39.000 -0.094 0.000 1.126 101 F HN 0.492 nan 8.300 nan 0.000 0.481 102 I N 6.975 127.161 120.570 -0.640 0.000 2.328 102 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 102 I C -0.252 175.326 176.117 -0.899 0.000 1.012 102 I CA -0.726 60.213 61.300 -0.602 0.000 1.195 102 I CB 1.312 39.137 38.000 -0.292 0.000 1.350 102 I HN 0.667 nan 8.210 nan 0.000 0.464 103 A N 5.034 127.364 122.820 -0.817 0.000 2.294 103 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 103 A C 0.712 178.112 177.584 -0.307 0.000 1.359 103 A CA -0.121 51.568 52.037 -0.581 0.000 0.956 103 A CB 0.209 18.951 19.000 -0.430 0.000 1.155 103 A HN 1.097 nan 8.150 nan 0.000 0.544 104 G N 2.151 110.832 108.800 -0.198 0.000 2.932 104 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.180 104 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.180 104 G C -0.649 174.117 174.900 -0.224 0.000 1.072 104 G CA -0.413 44.566 45.100 -0.202 0.000 0.997 104 G HN 0.708 nan 8.290 nan 0.000 0.541 105 I N 0.321 120.735 120.570 -0.261 0.000 2.509 105 I HA 0.652 4.822 4.170 -0.000 0.000 0.293 105 I C 1.111 177.044 176.117 -0.307 0.000 1.020 105 I CA -0.205 60.886 61.300 -0.348 0.000 1.088 105 I CB 2.063 39.660 38.000 -0.673 0.000 1.267 105 I HN 0.284 nan 8.210 nan 0.000 0.430 106 G N 3.915 112.598 108.800 -0.195 0.000 2.663 106 G HA2 0.244 4.204 3.960 -0.000 0.000 0.200 106 G HA3 0.244 4.204 3.960 -0.000 0.000 0.200 106 G C -0.363 174.596 174.900 0.098 0.000 1.114 106 G CA 0.252 45.319 45.100 -0.055 0.000 0.861 106 G HN 0.706 nan 8.290 nan 0.000 0.702 107 D N -2.159 118.233 120.400 -0.014 0.000 2.992 107 D HA 0.299 4.939 4.640 -0.000 0.000 0.349 107 D C 0.462 176.444 176.300 -0.529 0.000 1.393 107 D CA 0.271 54.172 54.000 -0.164 0.000 0.887 107 D CB 0.086 40.824 40.800 -0.105 0.000 1.447 107 D HN -0.030 nan 8.370 nan 0.000 0.524 108 T N -3.293 110.704 114.554 -0.929 0.000 3.145 108 T HA 0.232 4.582 4.350 -0.000 0.000 0.255 108 T C 0.044 174.362 174.700 -0.637 0.000 1.039 108 T CA -0.342 60.917 62.100 -1.401 0.000 0.928 108 T CB -0.555 67.211 68.868 -1.836 0.000 1.029 108 T HN 0.358 nan 8.240 nan 0.000 0.554 109 N N 1.209 119.703 118.700 -0.343 0.000 2.235 109 N HA 0.226 4.965 4.740 -0.000 0.000 0.209 109 N C 0.746 176.158 175.510 -0.164 0.000 1.122 109 N CA -0.071 52.857 53.050 -0.203 0.000 0.845 109 N CB 1.054 39.451 38.487 -0.151 0.000 1.004 109 N HN 0.587 nan 8.380 nan 0.000 0.499 110 G N -0.805 107.922 108.800 -0.122 0.000 2.667 110 G HA2 0.334 4.294 3.960 -0.000 0.000 0.310 110 G HA3 0.334 4.294 3.960 -0.000 0.000 0.310 110 G C -0.078 174.788 174.900 -0.058 0.000 1.259 110 G CA -0.357 44.681 45.100 -0.103 0.000 1.019 110 G HN -0.067 nan 8.290 nan 0.000 0.496 111 Y N 0.690 120.991 120.300 0.002 0.000 2.263 111 Y HA 0.026 4.576 4.550 -0.000 0.000 0.292 111 Y C 2.932 178.823 175.900 -0.015 0.000 1.130 111 Y CA 1.504 59.605 58.100 0.003 0.000 1.179 111 Y CB -0.493 37.960 38.460 -0.012 0.000 0.998 111 Y HN 0.568 nan 8.280 nan 0.000 0.532 112 G N -0.285 108.573 108.800 0.097 0.000 2.545 112 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.222 112 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.222 112 G C 1.675 176.558 174.900 -0.029 0.000 1.126 112 G CA 1.020 46.097 45.100 -0.038 0.000 0.754 112 G HN 0.554 nan 8.290 nan 0.000 0.583 113 W N 1.530 122.741 121.300 -0.148 0.000 2.443 113 W HA 0.011 4.671 4.660 -0.000 0.000 0.296 113 W C 2.426 178.928 176.519 -0.029 0.000 1.202 113 W CA 1.054 58.327 57.345 -0.119 0.000 1.312 113 W CB -0.301 29.078 29.460 -0.134 0.000 1.120 113 W HN 0.252 nan 8.180 nan 0.000 0.536 114 G N 1.169 110.078 108.800 0.182 0.000 2.442 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 114 G C 1.484 176.415 174.900 0.051 0.000 1.141 114 G CA 1.254 46.433 45.100 0.131 0.000 0.763 114 G HN 0.252 nan 8.290 nan 0.000 0.554 115 I N 1.314 121.904 120.570 0.035 0.000 2.202 115 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 115 I C 3.311 179.391 176.117 -0.061 0.000 1.091 115 I CA 0.936 62.230 61.300 -0.010 0.000 1.368 115 I CB -0.304 37.682 38.000 -0.023 0.000 1.058 115 I HN 0.228 nan 8.210 nan 0.000 0.410 116 A N 0.880 123.625 122.820 -0.125 0.000 1.873 116 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 116 A C 2.334 179.806 177.584 -0.187 0.000 1.193 116 A CA 2.031 53.972 52.037 -0.161 0.000 0.629 116 A CB -0.652 18.185 19.000 -0.272 0.000 0.826 116 A HN 0.308 nan 8.150 nan 0.000 0.447 117 K N -0.877 119.376 120.400 -0.245 0.000 1.977 117 K HA -0.184 4.136 4.320 -0.000 0.000 0.218 117 K C 2.044 178.609 176.600 -0.059 0.000 1.051 117 K CA 1.619 57.819 56.287 -0.145 0.000 0.953 117 K CB -0.280 32.178 32.500 -0.069 0.000 0.727 117 K HN 0.399 nan 8.250 nan 0.000 0.445 118 E N 0.895 121.080 120.200 -0.026 0.000 2.160 118 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 118 E C 2.049 178.645 176.600 -0.007 0.000 0.991 118 E CA 0.950 57.350 56.400 -0.000 0.000 0.810 118 E CB -0.167 29.546 29.700 0.021 0.000 0.742 118 E HN 0.340 nan 8.360 nan 0.000 0.466 119 L N 0.237 121.446 121.223 -0.024 0.000 2.156 119 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 119 L C 2.501 179.355 176.870 -0.027 0.000 1.095 119 L CA 0.548 55.375 54.840 -0.022 0.000 0.770 119 L CB -0.213 41.827 42.059 -0.031 0.000 0.914 119 L HN 0.029 nan 8.230 nan 0.000 0.439 120 S N -0.101 115.574 115.700 -0.041 0.000 2.359 120 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 120 S C 1.915 176.506 174.600 -0.016 0.000 1.035 120 S CA 1.300 59.478 58.200 -0.037 0.000 1.018 120 S CB -0.071 63.099 63.200 -0.049 0.000 0.876 120 S HN 0.302 nan 8.310 nan 0.000 0.448 121 K N 0.195 120.590 120.400 -0.007 0.000 2.228 121 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 121 K C 1.673 178.277 176.600 0.006 0.000 1.045 121 K CA 1.139 57.429 56.287 0.004 0.000 0.931 121 K CB -0.070 32.437 32.500 0.011 0.000 0.727 121 K HN 0.054 nan 8.250 nan 0.000 0.458 122 R N 0.705 121.208 120.500 0.004 0.000 2.320 122 R HA 0.105 4.445 4.340 -0.000 0.000 0.211 122 R C -0.261 176.041 176.300 0.002 0.000 0.931 122 R CA 0.084 56.189 56.100 0.008 0.000 1.071 122 R CB -0.106 30.201 30.300 0.011 0.000 1.025 122 R HN 0.219 nan 8.270 nan 0.000 0.495 123 N N -0.605 118.093 118.700 -0.003 0.000 2.758 123 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 123 N C -1.011 174.492 175.510 -0.012 0.000 1.076 123 N CA 0.721 53.768 53.050 -0.006 0.000 0.696 123 N CB -1.639 36.848 38.487 0.000 0.000 0.979 123 N HN -0.006 nan 8.380 nan 0.000 0.550 124 V N 0.329 120.232 119.914 -0.019 0.000 2.567 124 V HA 0.540 4.660 4.120 -0.000 0.000 0.289 124 V C 1.055 177.123 176.094 -0.043 0.000 1.049 124 V CA -0.328 61.957 62.300 -0.025 0.000 0.969 124 V CB 1.645 33.454 31.823 -0.023 0.000 0.995 124 V HN 0.387 nan 8.190 nan 0.000 0.471 125 K N 5.282 125.652 120.400 -0.051 0.000 2.297 125 K HA 0.567 4.887 4.320 -0.000 0.000 0.286 125 K C -0.533 176.006 176.600 -0.102 0.000 1.053 125 K CA -0.353 55.884 56.287 -0.083 0.000 0.940 125 K CB 0.234 32.680 32.500 -0.091 0.000 1.019 125 K HN 0.586 nan 8.250 nan 0.000 0.475 126 I N 2.293 122.780 120.570 -0.139 0.000 2.437 126 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 126 I C 0.059 176.062 176.117 -0.190 0.000 0.984 126 I CA -1.138 60.080 61.300 -0.137 0.000 1.214 126 I CB 1.343 39.258 38.000 -0.141 0.000 1.365 126 I HN 0.565 nan 8.210 nan 0.000 0.469 127 I N 5.469 126.017 120.570 -0.036 0.000 2.439 127 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 127 I C -0.347 175.955 176.117 0.307 0.000 1.023 127 I CA -0.309 61.033 61.300 0.069 0.000 1.100 127 I CB 1.232 39.329 38.000 0.161 0.000 1.238 127 I HN 0.333 nan 8.210 nan 0.000 0.445 128 F N 3.566 123.545 119.950 0.048 0.000 2.443 128 F HA 0.413 4.940 4.527 -0.000 0.000 0.353 128 F C 1.171 177.011 175.800 0.067 0.000 1.101 128 F CA -0.715 57.264 58.000 -0.035 0.000 1.226 128 F CB 1.419 40.396 39.000 -0.039 0.000 1.140 128 F HN 0.488 nan 8.300 nan 0.000 0.557 129 G N 5.274 114.095 108.800 0.034 0.000 2.522 129 G HA2 0.605 4.565 3.960 -0.000 0.000 0.318 129 G HA3 0.605 4.565 3.960 -0.000 0.000 0.318 129 G C -1.076 173.943 174.900 0.198 0.000 1.192 129 G CA -0.409 44.779 45.100 0.147 0.000 0.988 129 G HN 0.560 nan 8.290 nan 0.000 0.480 130 I N 1.935 122.657 120.570 0.254 0.000 2.389 130 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 130 I C -0.371 175.896 176.117 0.250 0.000 0.999 130 I CA -0.958 60.444 61.300 0.171 0.000 1.129 130 I CB 1.873 39.964 38.000 0.152 0.000 1.288 130 I HN 0.422 nan 8.210 nan 0.000 0.444 131 W N 9.738 131.044 121.300 0.011 0.000 2.443 131 W HA 0.102 4.762 4.660 -0.000 0.000 0.335 131 W C -1.812 174.673 176.519 -0.058 0.000 1.382 131 W CA -1.590 55.735 57.345 -0.033 0.000 1.305 131 W CB 0.265 29.705 29.460 -0.033 0.000 1.283 131 W HN 0.408 nan 8.180 nan 0.000 0.567 132 P HA -0.166 nan 4.420 nan 0.000 0.218 132 P C -1.237 175.748 177.300 -0.525 0.000 1.148 132 P CA 1.966 64.741 63.100 -0.542 0.000 0.822 132 P CB -0.633 30.320 31.700 -1.246 0.000 0.784 133 P HA -0.108 nan 4.420 nan 0.000 0.223 133 P C 1.051 178.224 177.300 -0.212 0.000 1.144 133 P CA 1.274 64.062 63.100 -0.519 0.000 0.783 133 P CB -0.277 30.888 31.700 -0.892 0.000 0.771 134 V N -7.251 112.619 119.914 -0.072 0.000 3.382 134 V HA 0.217 4.337 4.120 -0.000 0.000 0.296 134 V C 1.739 177.939 176.094 0.177 0.000 1.529 134 V CA -0.315 62.034 62.300 0.081 0.000 1.048 134 V CB -1.151 30.765 31.823 0.154 0.000 0.878 134 V HN -0.101 nan 8.190 nan 0.000 0.442 135 Y N 3.159 123.467 120.300 0.012 0.000 2.128 135 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 135 Y C 2.128 178.120 175.900 0.153 0.000 1.154 135 Y CA 2.674 60.823 58.100 0.082 0.000 1.149 135 Y CB -0.429 38.028 38.460 -0.004 0.000 0.976 135 Y HN 0.406 nan 8.280 nan 0.000 0.505 136 N N 0.281 118.934 118.700 -0.079 0.000 2.142 136 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 136 N C 1.999 177.471 175.510 -0.063 0.000 1.023 136 N CA 1.568 54.530 53.050 -0.146 0.000 0.852 136 N CB -0.558 37.898 38.487 -0.051 0.000 0.998 136 N HN 0.630 nan 8.380 nan 0.000 0.424 137 I N -0.820 119.761 120.570 0.017 0.000 2.493 137 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 137 I C 1.721 177.906 176.117 0.112 0.000 1.160 137 I CA 0.915 62.243 61.300 0.047 0.000 1.445 137 I CB -0.038 37.997 38.000 0.059 0.000 1.086 137 I HN -0.002 nan 8.210 nan 0.000 0.433 138 F N 0.873 120.853 119.950 0.051 0.000 2.206 138 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 138 F C 2.200 178.097 175.800 0.160 0.000 1.090 138 F CA 1.472 59.579 58.000 0.178 0.000 1.323 138 F CB -0.094 39.030 39.000 0.206 0.000 1.028 138 F HN 0.013 nan 8.300 nan 0.000 0.492 139 M N 0.966 120.617 119.600 0.085 0.000 2.123 139 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 139 M C 2.556 178.848 176.300 -0.014 0.000 1.069 139 M CA 2.014 57.335 55.300 0.035 0.000 1.133 139 M CB -1.703 30.821 32.600 -0.127 0.000 1.356 139 M HN 0.164 nan 8.290 nan 0.000 0.415 140 K N 1.083 121.441 120.400 -0.069 0.000 1.987 140 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 140 K C 1.728 178.215 176.600 -0.189 0.000 1.051 140 K CA 2.083 58.308 56.287 -0.103 0.000 0.942 140 K CB -1.843 30.605 32.500 -0.087 0.000 0.722 140 K HN 0.415 nan 8.250 nan 0.000 0.444 141 N N -0.578 117.968 118.700 -0.257 0.000 2.073 141 N HA -0.219 4.521 4.740 -0.000 0.000 0.199 141 N C 1.747 176.836 175.510 -0.701 0.000 1.023 141 N CA 2.108 54.846 53.050 -0.521 0.000 0.880 141 N CB -0.716 37.374 38.487 -0.660 0.000 1.052 141 N HN 0.667 nan 8.380 nan 0.000 0.449 142 Y N 1.788 121.674 120.300 -0.689 0.000 2.114 142 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 142 Y C 2.622 178.388 175.900 -0.223 0.000 1.143 142 Y CA 3.019 60.869 58.100 -0.416 0.000 1.135 142 Y CB -0.812 37.553 38.460 -0.158 0.000 0.980 142 Y HN 0.147 nan 8.280 nan 0.000 0.499 143 K N 0.539 120.749 120.400 -0.317 0.000 2.103 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 143 K C 1.515 177.932 176.600 -0.304 0.000 1.048 143 K CA 1.848 57.932 56.287 -0.339 0.000 0.930 143 K CB -1.151 31.267 32.500 -0.136 0.000 0.716 143 K HN 0.596 nan 8.250 nan 0.000 0.444 144 N N -0.012 118.526 118.700 -0.269 0.000 2.434 144 N HA 0.100 4.840 4.740 -0.000 0.000 0.196 144 N C 0.897 176.258 175.510 -0.247 0.000 1.183 144 N CA 0.769 53.684 53.050 -0.225 0.000 0.849 144 N CB 0.145 38.514 38.487 -0.195 0.000 0.992 144 N HN 0.638 nan 8.380 nan 0.000 0.460 145 G N 0.607 109.219 108.800 -0.313 0.000 2.338 145 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.296 145 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.296 145 G C 1.038 175.809 174.900 -0.215 0.000 1.040 145 G CA 1.013 45.964 45.100 -0.248 0.000 1.004 145 G HN 0.616 nan 8.290 nan 0.000 0.509 146 K N -0.887 119.290 120.400 -0.372 0.000 2.400 146 K HA 0.537 4.857 4.320 -0.000 0.000 0.194 146 K C 1.371 177.848 176.600 -0.204 0.000 1.033 146 K CA 1.249 57.324 56.287 -0.352 0.000 1.021 146 K CB -0.117 32.088 32.500 -0.491 0.000 0.808 146 K HN 0.512 nan 8.250 nan 0.000 0.505 147 F N 1.196 121.133 119.950 -0.022 0.000 2.641 147 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 147 F C 0.989 176.865 175.800 0.126 0.000 1.098 147 F CA -1.309 56.705 58.000 0.024 0.000 1.318 147 F CB 0.249 39.294 39.000 0.074 0.000 1.035 147 F HN 0.101 nan 8.300 nan 0.000 0.551 148 D N 0.829 121.344 120.400 0.190 0.000 2.104 148 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 148 D C 2.228 178.625 176.300 0.161 0.000 0.994 148 D CA 1.769 55.858 54.000 0.147 0.000 0.830 148 D CB -0.516 40.314 40.800 0.049 0.000 0.959 148 D HN 0.410 nan 8.370 nan 0.000 0.452 149 N N 0.875 119.655 118.700 0.133 0.000 2.396 149 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 149 N C 1.322 176.927 175.510 0.159 0.000 1.028 149 N CA 1.264 54.384 53.050 0.117 0.000 0.893 149 N CB -0.281 38.252 38.487 0.076 0.000 0.967 149 N HN 0.161 nan 8.380 nan 0.000 0.440 150 D N -0.802 119.733 120.400 0.225 0.000 2.354 150 D HA 0.115 4.755 4.640 -0.000 0.000 0.209 150 D C 1.308 177.907 176.300 0.497 0.000 1.015 150 D CA 0.105 54.292 54.000 0.311 0.000 0.867 150 D CB 0.107 41.012 40.800 0.176 0.000 0.933 150 D HN 0.509 nan 8.370 nan 0.000 0.520 151 M N 0.447 120.306 119.600 0.432 0.000 2.618 151 M HA 0.026 4.506 4.480 -0.000 0.000 0.240 151 M C 0.007 176.428 176.300 0.203 0.000 1.123 151 M CA 0.346 55.858 55.300 0.354 0.000 1.060 151 M CB 0.534 33.342 32.600 0.347 0.000 1.535 151 M HN -0.207 nan 8.290 nan 0.000 0.507 152 I N 1.447 122.127 120.570 0.183 0.000 2.352 152 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 152 I C -0.190 175.986 176.117 0.098 0.000 1.036 152 I CA -0.396 60.976 61.300 0.120 0.000 1.336 152 I CB 0.199 38.260 38.000 0.102 0.000 1.407 152 I HN 0.021 nan 8.210 nan 0.000 0.497 153 I N 4.406 125.019 120.570 0.071 0.000 2.509 153 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 153 I C 0.757 176.899 176.117 0.043 0.000 1.020 153 I CA 0.067 61.399 61.300 0.054 0.000 1.088 153 I CB 1.545 39.569 38.000 0.039 0.000 1.267 153 I HN 0.830 nan 8.210 nan 0.000 0.430 154 D N 3.046 123.469 120.400 0.038 0.000 3.321 154 D HA -0.230 4.410 4.640 -0.000 0.000 0.178 154 D C 0.486 176.804 176.300 0.030 0.000 1.208 154 D CA 1.534 55.552 54.000 0.030 0.000 1.074 154 D CB -0.787 40.028 40.800 0.025 0.000 0.560 154 D HN 0.887 nan 8.370 nan 0.000 0.618 155 K N -0.118 120.297 120.400 0.025 0.000 2.300 155 K HA 0.728 5.048 4.320 -0.000 0.000 0.264 155 K C 1.277 177.892 176.600 0.024 0.000 1.083 155 K CA 1.422 57.723 56.287 0.023 0.000 0.958 155 K CB -0.525 31.987 32.500 0.019 0.000 1.318 155 K HN 2.400 nan 8.250 nan 0.000 0.448 156 D N -1.286 119.131 120.400 0.028 0.000 2.653 156 D HA -0.113 4.527 4.640 -0.000 0.000 0.184 156 D C 0.752 177.072 176.300 0.032 0.000 0.993 156 D CA 2.264 56.281 54.000 0.029 0.000 1.027 156 D CB -2.243 nan 40.800 nan 0.000 1.089 156 D HN 1.518 nan 8.370 nan 0.000 0.447 157 K N -0.258 120.161 120.400 0.032 0.000 2.298 157 K HA 0.747 5.067 4.320 -0.000 0.000 0.280 157 K C 0.453 177.078 176.600 0.041 0.000 1.032 157 K CA 1.009 57.315 56.287 0.032 0.000 0.958 157 K CB 0.597 33.112 32.500 0.025 0.000 0.978 157 K HN 1.736 nan 8.250 nan 0.000 0.472 158 K N 1.507 121.932 120.400 0.042 0.000 2.288 158 K HA 0.807 5.127 4.320 -0.000 0.000 0.234 158 K C 0.092 176.717 176.600 0.042 0.000 1.037 158 K CA -0.502 55.819 56.287 0.056 0.000 0.914 158 K CB 1.043 33.581 32.500 0.063 0.000 1.197 158 K HN 0.790 nan 8.250 nan 0.000 0.471 159 M N 2.169 121.801 119.600 0.053 0.000 2.146 159 M HA 0.243 4.723 4.480 -0.000 0.000 0.357 159 M C 0.639 176.929 176.300 -0.015 0.000 1.261 159 M CA -0.002 55.300 55.300 0.003 0.000 1.106 159 M CB 0.410 33.001 32.600 -0.014 0.000 1.612 159 M HN 0.918 nan 8.290 nan 0.000 0.470 160 N N 6.868 125.539 118.700 -0.049 0.000 2.968 160 N HA 0.351 5.091 4.740 -0.000 0.000 0.271 160 N C -0.598 174.831 175.510 -0.135 0.000 1.174 160 N CA -0.199 52.815 53.050 -0.061 0.000 1.096 160 N CB -0.616 37.843 38.487 -0.046 0.000 1.403 160 N HN 0.677 nan 8.380 nan 0.000 0.522 161 I N 1.513 121.979 120.570 -0.173 0.000 2.308 161 I HA 0.079 4.249 4.170 -0.000 0.000 0.293 161 I C 1.343 177.324 176.117 -0.227 0.000 1.078 161 I CA -0.446 60.646 61.300 -0.346 0.000 1.292 161 I CB 1.493 39.189 38.000 -0.508 0.000 1.423 161 I HN 0.423 nan 8.210 nan 0.000 0.493 162 L N 5.258 126.341 121.223 -0.233 0.000 2.109 162 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 162 L C 0.353 177.173 176.870 -0.084 0.000 1.086 162 L CA 1.934 56.678 54.840 -0.159 0.000 0.760 162 L CB -0.185 41.710 42.059 -0.272 0.000 0.910 162 L HN 0.647 nan 8.230 nan 0.000 0.437 163 D N -1.870 118.456 120.400 -0.123 0.000 2.694 163 D HA 0.407 5.047 4.640 -0.000 0.000 0.260 163 D C -1.458 174.844 176.300 0.004 0.000 1.250 163 D CA -0.303 53.712 54.000 0.025 0.000 0.763 163 D CB 1.269 42.158 40.800 0.147 0.000 1.311 163 D HN -0.030 nan 8.370 nan 0.000 0.420 164 M N 1.831 121.516 119.600 0.142 0.000 2.213 164 M HA 0.467 4.947 4.480 -0.000 0.000 0.286 164 M C -1.379 175.133 176.300 0.353 0.000 1.008 164 M CA -0.594 54.865 55.300 0.265 0.000 0.937 164 M CB 2.069 34.862 32.600 0.321 0.000 1.600 164 M HN 0.084 nan 8.290 nan 0.000 0.450 165 L N 5.215 126.629 121.223 0.319 0.000 2.362 165 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 165 L C -2.249 174.651 176.870 0.051 0.000 0.998 165 L CA -1.735 53.219 54.840 0.191 0.000 0.820 165 L CB 1.280 43.467 42.059 0.214 0.000 1.270 165 L HN 0.375 nan 8.230 nan 0.000 0.415 166 P HA 0.156 nan 4.420 nan 0.000 0.268 166 P C -1.085 176.324 177.300 0.182 0.000 1.205 166 P CA 0.090 62.946 63.100 -0.406 0.000 0.771 166 P CB 0.521 31.844 31.700 -0.628 0.000 0.858 167 F N 2.161 122.172 119.950 0.102 0.000 2.623 167 F HA 0.396 4.923 4.527 -0.000 0.000 0.323 167 F C -2.008 174.021 175.800 0.382 0.000 1.158 167 F CA -0.879 57.294 58.000 0.287 0.000 1.030 167 F CB 1.811 41.010 39.000 0.330 0.000 1.280 167 F HN 0.111 nan 8.300 nan 0.000 0.474 168 D N 4.529 124.812 120.400 -0.196 0.000 2.505 168 D HA 0.469 5.109 4.640 -0.000 0.000 0.250 168 D C 0.279 176.351 176.300 -0.379 0.000 1.164 168 D CA -0.035 53.934 54.000 -0.053 0.000 0.870 168 D CB 2.151 43.334 40.800 0.639 0.000 1.160 168 D HN 0.754 nan 8.370 nan 0.000 0.549 169 A N 2.624 125.044 122.820 -0.665 0.000 2.248 169 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 169 A C 1.796 179.298 177.584 -0.137 0.000 1.174 169 A CA 0.685 52.512 52.037 -0.350 0.000 0.750 169 A CB 0.013 18.859 19.000 -0.256 0.000 0.780 169 A HN 0.437 nan 8.150 nan 0.000 0.478 170 S N -0.849 114.708 115.700 -0.239 0.000 2.425 170 S HA 0.208 4.678 4.470 -0.000 0.000 0.225 170 S C -0.066 174.214 174.600 -0.534 0.000 1.024 170 S CA 0.316 58.232 58.200 -0.474 0.000 0.951 170 S CB -0.132 62.554 63.200 -0.855 0.000 0.796 170 S HN 0.512 nan 8.310 nan 0.000 0.498 171 F N 1.777 121.777 119.950 0.084 0.000 2.444 171 F HA 0.431 4.958 4.527 -0.000 0.000 0.342 171 F C 0.855 176.695 175.800 0.067 0.000 1.121 171 F CA -1.251 56.790 58.000 0.068 0.000 0.997 171 F CB 0.989 40.026 39.000 0.062 0.000 1.130 171 F HN -0.090 nan 8.300 nan 0.000 0.454 172 D N 0.476 121.010 120.400 0.224 0.000 2.162 172 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 172 D C 0.968 177.213 176.300 -0.092 0.000 0.964 172 D CA 1.388 55.466 54.000 0.129 0.000 0.847 172 D CB 0.300 41.263 40.800 0.272 0.000 0.988 172 D HN 0.593 nan 8.370 nan 0.000 0.480 173 T N -3.779 110.769 114.554 -0.010 0.000 2.864 173 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 173 T C 0.938 175.603 174.700 -0.059 0.000 1.166 173 T CA -0.245 61.801 62.100 -0.090 0.000 1.007 173 T CB 2.024 70.859 68.868 -0.055 0.000 1.219 173 T HN -0.108 nan 8.240 nan 0.000 0.506 174 A N 1.293 124.043 122.820 -0.116 0.000 2.032 174 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 174 A C 1.979 179.501 177.584 -0.103 0.000 1.165 174 A CA 1.769 53.713 52.037 -0.155 0.000 0.645 174 A CB -1.066 17.846 19.000 -0.146 0.000 0.807 174 A HN 0.854 nan 8.150 nan 0.000 0.453 175 N N 0.162 118.835 118.700 -0.044 0.000 2.409 175 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 175 N C 0.458 175.979 175.510 0.017 0.000 1.032 175 N CA 1.061 54.102 53.050 -0.015 0.000 0.898 175 N CB -0.292 38.197 38.487 0.003 0.000 0.971 175 N HN 0.473 nan 8.380 nan 0.000 0.441 176 D N 1.280 121.716 120.400 0.060 0.000 2.312 176 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 176 D C 0.649 177.076 176.300 0.212 0.000 0.964 176 D CA 0.299 54.393 54.000 0.157 0.000 0.877 176 D CB 0.348 41.299 40.800 0.253 0.000 0.924 176 D HN 0.290 nan 8.370 nan 0.000 0.515 177 I N 3.671 124.237 120.570 -0.005 0.000 2.505 177 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 177 I C 0.907 176.973 176.117 -0.084 0.000 1.104 177 I CA -0.298 60.850 61.300 -0.254 0.000 1.387 177 I CB 0.434 38.130 38.000 -0.506 0.000 1.404 177 I HN -0.072 nan 8.210 nan 0.000 0.528 178 D N 5.263 125.670 120.400 0.011 0.000 2.362 178 D HA 0.049 4.689 4.640 -0.000 0.000 0.242 178 D C 1.044 177.322 176.300 -0.036 0.000 1.132 178 D CA 0.074 54.082 54.000 0.014 0.000 0.907 178 D CB 1.091 41.927 40.800 0.061 0.000 1.195 178 D HN 0.642 nan 8.370 nan 0.000 0.429 179 E N 1.660 121.847 120.200 -0.022 0.000 2.097 179 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 179 E C 1.797 178.378 176.600 -0.031 0.000 1.000 179 E CA 1.966 58.351 56.400 -0.026 0.000 0.804 179 E CB -0.846 28.846 29.700 -0.013 0.000 0.740 179 E HN 0.823 nan 8.360 nan 0.000 0.454 180 E N -0.397 119.787 120.200 -0.027 0.000 2.031 180 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 180 E C 2.406 178.969 176.600 -0.063 0.000 0.994 180 E CA 1.788 58.170 56.400 -0.030 0.000 0.800 180 E CB -0.207 29.482 29.700 -0.020 0.000 0.752 180 E HN 0.515 nan 8.360 nan 0.000 0.447 181 T N 0.413 114.902 114.554 -0.108 0.000 2.674 181 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 181 T C 2.218 176.790 174.700 -0.213 0.000 1.039 181 T CA 2.453 64.400 62.100 -0.256 0.000 1.150 181 T CB -0.559 68.106 68.868 -0.338 0.000 0.864 181 T HN 0.352 nan 8.240 nan 0.000 0.427 182 K N 1.282 121.606 120.400 -0.127 0.000 2.127 182 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 182 K C 2.064 178.677 176.600 0.022 0.000 1.047 182 K CA 2.316 58.593 56.287 -0.016 0.000 0.927 182 K CB -2.073 30.408 32.500 -0.031 0.000 0.716 182 K HN 0.738 nan 8.250 nan 0.000 0.450 183 N N 1.120 119.818 118.700 -0.003 0.000 2.415 183 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 183 N C 1.000 176.526 175.510 0.026 0.000 1.042 183 N CA 0.356 53.414 53.050 0.014 0.000 0.902 183 N CB -0.338 38.151 38.487 0.003 0.000 0.986 183 N HN 0.746 nan 8.380 nan 0.000 0.447 184 N N 0.977 119.689 118.700 0.021 0.000 2.353 184 N HA -0.111 4.628 4.740 -0.000 0.000 0.248 184 N C 0.985 176.544 175.510 0.083 0.000 1.240 184 N CA 0.144 53.221 53.050 0.045 0.000 0.862 184 N CB 0.748 39.253 38.487 0.030 0.000 1.086 184 N HN 0.464 nan 8.380 nan 0.000 0.453 185 K N 3.609 124.042 120.400 0.054 0.000 2.034 185 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 185 K C 1.404 178.024 176.600 0.033 0.000 1.051 185 K CA 1.472 57.781 56.287 0.037 0.000 0.931 185 K CB -0.001 32.511 32.500 0.019 0.000 0.715 185 K HN 0.606 nan 8.250 nan 0.000 0.446 186 R N -0.980 119.539 120.500 0.032 0.000 2.280 186 R HA -0.086 4.254 4.340 -0.000 0.000 0.207 186 R C 1.587 177.764 176.300 -0.205 0.000 1.043 186 R CA 0.821 56.877 56.100 -0.073 0.000 1.006 186 R CB 0.006 30.219 30.300 -0.145 0.000 0.885 186 R HN 0.368 nan 8.270 nan 0.000 0.467 187 Y N -0.393 119.829 120.300 -0.130 0.000 2.524 187 Y HA 0.063 4.613 4.550 -0.000 0.000 0.270 187 Y C 2.694 178.550 175.900 -0.074 0.000 1.094 187 Y CA 0.505 58.494 58.100 -0.184 0.000 1.276 187 Y CB -0.827 37.502 38.460 -0.219 0.000 1.130 187 Y HN 0.187 nan 8.280 nan 0.000 0.536 188 N N 1.185 119.949 118.700 0.107 0.000 2.096 188 N HA -0.336 4.404 4.740 -0.000 0.000 0.195 188 N C 1.931 177.485 175.510 0.073 0.000 1.017 188 N CA 3.263 56.362 53.050 0.082 0.000 0.870 188 N CB -1.018 37.502 38.487 0.055 0.000 1.024 188 N HN 0.378 nan 8.380 nan 0.000 0.434 189 M N -0.316 119.315 119.600 0.052 0.000 2.619 189 M HA 0.562 5.042 4.480 -0.000 0.000 0.251 189 M C 1.013 177.359 176.300 0.077 0.000 1.106 189 M CA 0.670 56.005 55.300 0.058 0.000 1.086 189 M CB -0.908 nan 32.600 nan 0.000 1.465 189 M HN 0.464 nan 8.290 nan 0.000 0.506 190 L N 0.747 122.017 121.223 0.078 0.000 2.331 190 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 190 L C 0.314 177.335 176.870 0.252 0.000 1.022 190 L CA -0.838 54.063 54.840 0.102 0.000 0.812 190 L CB 1.540 43.564 42.059 -0.059 0.000 1.257 190 L HN 0.510 nan 8.230 nan 0.000 0.435 191 Q N 0.793 120.729 119.800 0.226 0.000 2.387 191 Q HA 0.422 4.762 4.340 -0.000 0.000 0.273 191 Q C -0.064 176.033 176.000 0.161 0.000 1.089 191 Q CA -0.839 55.070 55.803 0.175 0.000 0.824 191 Q CB 1.321 30.108 28.738 0.082 0.000 1.367 191 Q HN 0.705 nan 8.270 nan 0.000 0.443 192 N N 0.154 118.841 118.700 -0.022 0.000 2.696 192 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 192 N C -0.287 175.249 175.510 0.044 0.000 1.031 192 N CA 1.598 54.613 53.050 -0.058 0.000 0.730 192 N CB -1.478 37.005 38.487 -0.007 0.000 0.894 192 N HN 0.994 nan 8.380 nan 0.000 0.544 193 Y N -2.518 117.833 120.300 0.084 0.000 2.453 193 Y HA 0.245 4.795 4.550 -0.000 0.000 0.247 193 Y C 1.270 177.335 175.900 0.275 0.000 1.124 193 Y CA -0.087 58.117 58.100 0.173 0.000 1.243 193 Y CB -0.399 38.128 38.460 0.111 0.000 1.213 193 Y HN 0.094 nan 8.280 nan 0.000 0.523 194 T N -1.185 113.397 114.554 0.046 0.000 2.748 194 T HA 0.158 4.508 4.350 -0.000 0.000 0.304 194 T C 1.318 176.181 174.700 0.272 0.000 1.041 194 T CA -0.173 62.019 62.100 0.152 0.000 1.033 194 T CB 0.958 69.800 68.868 -0.044 0.000 0.995 194 T HN 0.321 nan 8.240 nan 0.000 0.536 195 I N 0.271 121.015 120.570 0.290 0.000 2.264 195 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 195 I C 2.848 178.982 176.117 0.028 0.000 1.111 195 I CA 1.826 63.348 61.300 0.370 0.000 1.382 195 I CB -0.419 37.799 38.000 0.363 0.000 1.060 195 I HN 0.879 nan 8.210 nan 0.000 0.418 196 E N 0.988 121.008 120.200 -0.300 0.000 2.076 196 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 196 E C 1.603 178.084 176.600 -0.200 0.000 0.979 196 E CA 1.169 57.310 56.400 -0.430 0.000 0.807 196 E CB 0.134 29.468 29.700 -0.609 0.000 0.761 196 E HN 0.409 nan 8.360 nan 0.000 0.454 197 D N 0.464 120.784 120.400 -0.133 0.000 2.117 197 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 197 D C 2.149 178.402 176.300 -0.078 0.000 0.982 197 D CA 0.975 54.916 54.000 -0.097 0.000 0.828 197 D CB -0.152 40.588 40.800 -0.099 0.000 0.967 197 D HN 0.137 nan 8.370 nan 0.000 0.464 198 V N 1.962 121.859 119.914 -0.028 0.000 2.295 198 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 198 V C 2.693 178.619 176.094 -0.279 0.000 1.049 198 V CA 1.839 64.096 62.300 -0.073 0.000 1.024 198 V CB -0.964 30.884 31.823 0.041 0.000 0.648 198 V HN 0.175 nan 8.190 nan 0.000 0.447 199 A N 0.524 123.087 122.820 -0.429 0.000 1.873 199 A HA -0.342 3.978 4.320 -0.000 0.000 0.218 199 A C 2.060 179.410 177.584 -0.391 0.000 1.193 199 A CA 2.699 54.255 52.037 -0.802 0.000 0.629 199 A CB -1.010 17.482 19.000 -0.848 0.000 0.826 199 A HN 0.694 nan 8.150 nan 0.000 0.447 200 N N -0.742 117.832 118.700 -0.209 0.000 2.120 200 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 200 N C 1.668 177.142 175.510 -0.059 0.000 1.024 200 N CA 1.254 54.255 53.050 -0.082 0.000 0.852 200 N CB -0.222 38.227 38.487 -0.063 0.000 1.003 200 N HN 0.437 nan 8.380 nan 0.000 0.424 201 L N 1.191 122.365 121.223 -0.081 0.000 2.046 201 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 201 L C 1.738 178.591 176.870 -0.027 0.000 1.077 201 L CA 1.406 56.213 54.840 -0.055 0.000 0.747 201 L CB -0.383 41.654 42.059 -0.036 0.000 0.896 201 L HN 0.201 nan 8.230 nan 0.000 0.432 202 I N -0.872 119.676 120.570 -0.037 0.000 2.208 202 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 202 I C 2.556 178.755 176.117 0.137 0.000 1.097 202 I CA 1.537 62.877 61.300 0.068 0.000 1.363 202 I CB -0.513 37.431 38.000 -0.093 0.000 1.051 202 I HN 0.459 nan 8.210 nan 0.000 0.413 203 H N 1.155 120.182 119.070 -0.072 0.000 2.293 203 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 203 H C 2.326 177.625 175.328 -0.049 0.000 1.082 203 H CA 2.621 58.635 56.048 -0.056 0.000 1.308 203 H CB -0.598 29.107 29.762 -0.095 0.000 1.375 203 H HN 0.338 nan 8.280 nan 0.000 0.495 204 Q N 1.678 121.377 119.800 -0.168 0.000 2.045 204 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 204 Q C 2.491 178.360 176.000 -0.219 0.000 0.991 204 Q CA 2.131 57.793 55.803 -0.236 0.000 0.851 204 Q CB -0.661 27.980 28.738 -0.162 0.000 0.911 204 Q HN 0.614 nan 8.270 nan 0.000 0.418 205 K N -1.741 118.520 120.400 -0.231 0.000 2.097 205 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 205 K C 1.302 177.532 176.600 -0.616 0.000 1.050 205 K CA 1.651 57.640 56.287 -0.496 0.000 0.938 205 K CB 0.081 32.160 32.500 -0.703 0.000 0.718 205 K HN 0.721 nan 8.250 nan 0.000 0.442 206 Y N -1.165 119.124 120.300 -0.018 0.000 2.540 206 Y HA 0.213 4.763 4.550 -0.000 0.000 0.257 206 Y C 0.765 176.685 175.900 0.033 0.000 1.090 206 Y CA -0.082 58.022 58.100 0.006 0.000 1.242 206 Y CB 1.433 39.902 38.460 0.015 0.000 1.325 206 Y HN 0.159 nan 8.280 nan 0.000 0.544 207 G N 1.559 110.468 108.800 0.181 0.000 2.725 207 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 207 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 207 G C -0.665 174.407 174.900 0.287 0.000 1.357 207 G CA -0.896 44.357 45.100 0.255 0.000 0.866 207 G HN 0.143 nan 8.290 nan 0.000 0.548 208 K N 0.062 120.575 120.400 0.188 0.000 2.355 208 K HA 0.480 4.800 4.320 -0.000 0.000 0.270 208 K C 1.119 177.754 176.600 0.058 0.000 1.003 208 K CA 0.528 56.840 56.287 0.041 0.000 0.957 208 K CB 0.715 33.204 32.500 -0.019 0.000 0.939 208 K HN 0.674 nan 8.250 nan 0.000 0.482 209 I N -1.146 119.452 120.570 0.046 0.000 3.619 209 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 209 I C 0.431 176.574 176.117 0.043 0.000 1.240 209 I CA -0.887 60.447 61.300 0.057 0.000 1.016 209 I CB 1.264 39.317 38.000 0.087 0.000 1.374 209 I HN 0.593 nan 8.210 nan 0.000 0.553 210 N N 0.371 119.093 118.700 0.037 0.000 2.116 210 N HA 0.309 5.049 4.740 -0.000 0.000 0.230 210 N C -0.715 174.801 175.510 0.010 0.000 1.326 210 N CA -0.136 52.926 53.050 0.020 0.000 0.867 210 N CB 0.744 39.237 38.487 0.010 0.000 1.174 210 N HN 0.704 nan 8.380 nan 0.000 0.506 211 M N 1.041 120.654 119.600 0.021 0.000 2.371 211 M HA 0.388 4.868 4.480 -0.000 0.000 0.287 211 M C -2.093 174.211 176.300 0.006 0.000 1.149 211 M CA -0.782 54.517 55.300 -0.001 0.000 0.929 211 M CB 3.130 35.723 32.600 -0.012 0.000 1.683 211 M HN -0.042 nan 8.290 nan 0.000 0.470 212 L N 3.846 125.046 121.223 -0.038 0.000 2.404 212 L HA 0.708 5.048 4.340 -0.000 0.000 0.272 212 L C -1.634 175.165 176.870 -0.117 0.000 0.980 212 L CA -0.532 54.252 54.840 -0.093 0.000 0.836 212 L CB 1.972 43.951 42.059 -0.135 0.000 1.238 212 L HN 0.503 nan 8.230 nan 0.000 0.408 213 V N 4.789 124.604 119.914 -0.166 0.000 2.370 213 V HA 0.355 4.475 4.120 -0.000 0.000 0.283 213 V C -0.298 175.687 176.094 -0.182 0.000 1.023 213 V CA -0.632 61.576 62.300 -0.154 0.000 0.857 213 V CB 1.182 32.910 31.823 -0.159 0.000 0.985 213 V HN 0.724 nan 8.190 nan 0.000 0.443 214 H N 4.054 123.018 119.070 -0.176 0.000 2.690 214 H HA 0.386 4.942 4.556 -0.000 0.000 0.289 214 H C -0.285 174.971 175.328 -0.119 0.000 1.089 214 H CA 0.085 56.048 56.048 -0.143 0.000 1.299 214 H CB 1.414 31.111 29.762 -0.108 0.000 1.405 214 H HN 0.627 nan 8.280 nan 0.000 0.463 215 S N 6.995 122.485 115.700 -0.350 0.000 2.399 215 S HA 0.347 4.817 4.470 -0.000 0.000 0.198 215 S C -1.358 173.096 174.600 -0.243 0.000 1.294 215 S CA -0.712 57.368 58.200 -0.200 0.000 1.237 215 S CB -1.057 62.049 63.200 -0.156 0.000 1.286 215 S HN 0.610 nan 8.310 nan 0.000 0.404 216 L N -0.290 120.747 121.223 -0.310 0.000 2.518 216 L HA 1.105 5.445 4.340 -0.000 0.000 0.257 216 L C -0.916 175.862 176.870 -0.154 0.000 0.980 216 L CA -0.929 53.742 54.840 -0.281 0.000 0.837 216 L CB 1.275 43.097 42.059 -0.395 0.000 1.410 216 L HN 0.170 nan 8.230 nan 0.000 0.410 217 A N 1.346 124.065 122.820 -0.169 0.000 2.604 217 A HA 0.865 5.185 4.320 -0.000 0.000 0.295 217 A C -1.607 175.857 177.584 -0.200 0.000 1.067 217 A CA -0.484 51.481 52.037 -0.121 0.000 0.683 217 A CB 1.728 20.698 19.000 -0.050 0.000 1.281 217 A HN 0.910 nan 8.150 nan 0.000 0.407 218 N N -0.664 117.929 118.700 -0.178 0.000 2.446 218 N HA 0.640 5.380 4.740 -0.000 0.000 0.272 218 N C -1.387 174.039 175.510 -0.140 0.000 1.127 218 N CA -0.116 52.821 53.050 -0.188 0.000 0.896 218 N CB 2.185 40.520 38.487 -0.253 0.000 1.658 218 N HN 1.274 nan 8.380 nan 0.000 0.483 219 A N 2.047 124.797 122.820 -0.117 0.000 2.485 219 A HA 0.263 4.583 4.320 -0.000 0.000 0.285 219 A C 0.176 177.721 177.584 -0.065 0.000 1.045 219 A CA -0.529 51.445 52.037 -0.105 0.000 0.792 219 A CB 1.260 20.169 19.000 -0.152 0.000 1.307 219 A HN 0.748 nan 8.150 nan 0.000 0.406 220 K N 0.716 121.094 120.400 -0.037 0.000 2.147 220 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 220 K C 0.363 176.952 176.600 -0.018 0.000 1.049 220 K CA 1.658 57.939 56.287 -0.010 0.000 0.936 220 K CB 0.169 32.671 32.500 0.004 0.000 0.722 220 K HN 0.778 nan 8.250 nan 0.000 0.446 221 E N 0.315 120.496 120.200 -0.032 0.000 2.939 221 E HA 0.007 4.356 4.350 -0.000 0.000 0.215 221 E C 0.494 177.060 176.600 -0.057 0.000 1.025 221 E CA -0.181 56.202 56.400 -0.029 0.000 1.259 221 E CB 1.033 30.727 29.700 -0.009 0.000 1.228 221 E HN -0.027 nan 8.360 nan 0.000 0.443 222 V N 0.783 120.647 119.914 -0.084 0.000 2.490 222 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 222 V C 1.738 177.760 176.094 -0.121 0.000 1.061 222 V CA 1.997 64.214 62.300 -0.138 0.000 1.064 222 V CB 0.007 31.728 31.823 -0.169 0.000 0.670 222 V HN 0.408 nan 8.190 nan 0.000 0.461 223 Q N -0.268 119.488 119.800 -0.074 0.000 2.369 223 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 223 Q C 0.434 176.408 176.000 -0.043 0.000 0.963 223 Q CA 0.638 56.408 55.803 -0.055 0.000 0.894 223 Q CB 0.066 28.788 28.738 -0.027 0.000 0.965 223 Q HN 0.563 nan 8.270 nan 0.000 0.475 224 K N 2.575 122.951 120.400 -0.040 0.000 2.234 224 K HA 0.091 4.411 4.320 -0.000 0.000 0.277 224 K C -0.791 175.795 176.600 -0.024 0.000 1.038 224 K CA -0.599 55.674 56.287 -0.023 0.000 0.888 224 K CB 0.831 33.324 32.500 -0.012 0.000 1.091 224 K HN 0.063 nan 8.250 nan 0.000 0.467 225 D N 2.147 122.538 120.400 -0.015 0.000 2.419 225 D HA -0.139 4.501 4.640 -0.000 0.000 0.236 225 D C 1.049 177.355 176.300 0.009 0.000 1.165 225 D CA -0.449 53.548 54.000 -0.005 0.000 0.882 225 D CB 0.621 41.422 40.800 0.002 0.000 1.201 225 D HN 0.255 nan 8.370 nan 0.000 0.443 226 L N 2.146 123.383 121.223 0.023 0.000 2.021 226 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 226 L C 2.016 178.904 176.870 0.031 0.000 1.074 226 L CA 1.686 56.554 54.840 0.047 0.000 0.760 226 L CB -0.900 41.200 42.059 0.067 0.000 0.889 226 L HN 0.761 nan 8.230 nan 0.000 0.433 227 L N -0.550 120.682 121.223 0.015 0.000 2.187 227 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 227 L C 1.311 178.179 176.870 -0.005 0.000 1.100 227 L CA 1.541 56.381 54.840 -0.001 0.000 0.765 227 L CB -0.397 41.662 42.059 -0.001 0.000 0.904 227 L HN 0.508 nan 8.230 nan 0.000 0.437 228 N N -0.525 118.176 118.700 0.002 0.000 2.235 228 N HA 0.046 4.786 4.740 -0.000 0.000 0.209 228 N C -0.150 175.362 175.510 0.004 0.000 1.122 228 N CA 0.108 53.157 53.050 -0.000 0.000 0.845 228 N CB 0.423 38.910 38.487 -0.001 0.000 1.004 228 N HN 0.174 nan 8.380 nan 0.000 0.499 229 T N 1.059 115.621 114.554 0.014 0.000 2.794 229 T HA 0.152 4.502 4.350 -0.000 0.000 0.296 229 T C 0.788 175.501 174.700 0.021 0.000 0.949 229 T CA -0.431 61.688 62.100 0.032 0.000 1.101 229 T CB 1.085 70.001 68.868 0.080 0.000 0.905 229 T HN 0.146 nan 8.240 nan 0.000 0.516 230 S N 3.342 119.056 115.700 0.023 0.000 2.592 230 S HA 0.227 4.697 4.470 -0.000 0.000 0.271 230 S C 1.431 176.050 174.600 0.031 0.000 1.326 230 S CA -0.879 57.329 58.200 0.013 0.000 1.024 230 S CB 0.970 64.178 63.200 0.013 0.000 0.921 230 S HN 0.776 nan 8.310 nan 0.000 0.527 231 R N 1.653 122.156 120.500 0.005 0.000 2.119 231 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 231 R C 2.598 178.941 176.300 0.072 0.000 1.146 231 R CA 2.274 58.384 56.100 0.018 0.000 0.962 231 R CB -1.180 29.114 30.300 -0.011 0.000 0.863 231 R HN 0.863 nan 8.270 nan 0.000 0.442 232 K N -0.107 120.320 120.400 0.045 0.000 2.009 232 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 232 K C 2.208 178.840 176.600 0.052 0.000 1.049 232 K CA 1.870 58.182 56.287 0.041 0.000 0.929 232 K CB -1.880 30.634 32.500 0.023 0.000 0.714 232 K HN 0.593 nan 8.250 nan 0.000 0.440 233 G N -0.774 108.059 108.800 0.055 0.000 2.459 233 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 233 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 233 G C 1.666 176.602 174.900 0.060 0.000 1.183 233 G CA 1.256 46.383 45.100 0.044 0.000 0.776 233 G HN 0.661 nan 8.290 nan 0.000 0.552 234 Y N 1.082 121.367 120.300 -0.025 0.000 2.030 234 Y HA -0.244 4.306 4.550 -0.000 0.000 0.272 234 Y C 2.742 178.630 175.900 -0.020 0.000 1.185 234 Y CA 2.008 60.094 58.100 -0.022 0.000 1.120 234 Y CB -0.215 38.235 38.460 -0.016 0.000 0.955 234 Y HN 0.113 nan 8.280 nan 0.000 0.495 235 L N -0.541 120.764 121.223 0.137 0.000 2.093 235 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 235 L C 2.107 178.961 176.870 -0.027 0.000 1.085 235 L CA 1.499 56.370 54.840 0.051 0.000 0.755 235 L CB -0.754 41.351 42.059 0.076 0.000 0.904 235 L HN 0.290 nan 8.230 nan 0.000 0.435 236 D N 0.554 120.941 120.400 -0.021 0.000 2.108 236 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 236 D C 2.192 178.446 176.300 -0.076 0.000 0.995 236 D CA 1.860 55.833 54.000 -0.044 0.000 0.834 236 D CB 0.097 40.881 40.800 -0.027 0.000 0.967 236 D HN 0.233 nan 8.370 nan 0.000 0.446 237 A N 0.273 123.031 122.820 -0.103 0.000 1.883 237 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 237 A C 2.292 179.790 177.584 -0.144 0.000 1.186 237 A CA 1.240 53.193 52.037 -0.139 0.000 0.624 237 A CB -0.879 18.013 19.000 -0.180 0.000 0.822 237 A HN 0.382 nan 8.150 nan 0.000 0.444 238 L N -0.242 120.867 121.223 -0.191 0.000 2.012 238 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 238 L C 2.877 179.727 176.870 -0.033 0.000 1.073 238 L CA 2.313 57.069 54.840 -0.140 0.000 0.748 238 L CB -1.463 40.493 42.059 -0.172 0.000 0.891 238 L HN 0.543 nan 8.230 nan 0.000 0.431 239 S N -0.402 115.279 115.700 -0.032 0.000 2.353 239 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 239 S C 1.931 176.555 174.600 0.039 0.000 1.035 239 S CA 1.563 59.766 58.200 0.006 0.000 1.025 239 S CB 0.082 63.247 63.200 -0.058 0.000 0.902 239 S HN 0.425 nan 8.310 nan 0.000 0.440 240 K N 0.206 120.589 120.400 -0.029 0.000 2.243 240 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 240 K C 2.126 178.715 176.600 -0.018 0.000 1.051 240 K CA 1.182 57.436 56.287 -0.055 0.000 0.970 240 K CB 0.012 32.435 32.500 -0.129 0.000 0.755 240 K HN 0.336 nan 8.250 nan 0.000 0.465 241 S N -0.131 115.560 115.700 -0.014 0.000 2.492 241 S HA 0.095 4.565 4.470 -0.000 0.000 0.218 241 S C 1.702 176.316 174.600 0.023 0.000 1.016 241 S CA 0.169 58.384 58.200 0.026 0.000 0.916 241 S CB 0.538 63.727 63.200 -0.019 0.000 0.791 241 S HN 0.043 nan 8.310 nan 0.000 0.513 242 S N -0.108 115.590 115.700 -0.002 0.000 2.641 242 S HA 0.253 4.723 4.470 -0.000 0.000 0.239 242 S C 1.349 175.924 174.600 -0.041 0.000 1.081 242 S CA -0.297 57.876 58.200 -0.045 0.000 0.904 242 S CB -0.357 62.827 63.200 -0.027 0.000 0.803 242 S HN 0.508 nan 8.310 nan 0.000 0.510 243 Y N 3.534 123.813 120.300 -0.036 0.000 2.314 243 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 243 Y C 2.525 178.442 175.900 0.027 0.000 1.129 243 Y CA 1.444 59.540 58.100 -0.008 0.000 1.201 243 Y CB -0.363 38.097 38.460 0.000 0.000 0.999 243 Y HN 0.357 nan 8.280 nan 0.000 0.541 244 S N 0.479 116.255 115.700 0.126 0.000 2.387 244 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 244 S C 2.056 176.694 174.600 0.064 0.000 1.035 244 S CA 1.543 59.850 58.200 0.178 0.000 1.014 244 S CB -1.108 62.258 63.200 0.277 0.000 0.836 244 S HN 0.585 nan 8.310 nan 0.000 0.466 245 L N 1.350 122.474 121.223 -0.164 0.000 1.994 245 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 245 L C 2.513 179.254 176.870 -0.214 0.000 1.071 245 L CA 1.816 56.478 54.840 -0.297 0.000 0.745 245 L CB -0.622 41.092 42.059 -0.575 0.000 0.892 245 L HN 0.344 nan 8.230 nan 0.000 0.431 246 I N -0.543 119.826 120.570 -0.335 0.000 2.113 246 I HA -0.428 3.742 4.170 -0.000 0.000 0.242 246 I C 2.820 178.764 176.117 -0.289 0.000 1.057 246 I CA 1.891 62.967 61.300 -0.373 0.000 1.314 246 I CB -0.479 37.143 38.000 -0.630 0.000 1.022 246 I HN 0.326 nan 8.210 nan 0.000 0.408 247 S N 0.661 116.174 115.700 -0.312 0.000 2.345 247 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 247 S C 2.087 176.832 174.600 0.242 0.000 1.031 247 S CA 1.057 59.293 58.200 0.060 0.000 0.996 247 S CB -0.359 63.027 63.200 0.310 0.000 0.882 247 S HN 0.314 nan 8.310 nan 0.000 0.445 248 L N 0.941 122.303 121.223 0.231 0.000 2.064 248 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 248 L C 2.724 179.723 176.870 0.215 0.000 1.077 248 L CA 1.586 56.585 54.840 0.265 0.000 0.766 248 L CB -0.757 41.377 42.059 0.125 0.000 0.890 248 L HN 0.504 nan 8.230 nan 0.000 0.435 249 C N -0.659 118.680 119.300 0.064 0.000 2.436 249 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 249 C C 2.851 177.836 174.990 -0.008 0.000 1.241 249 C CA 1.156 60.179 59.018 0.008 0.000 1.721 249 C CB -0.754 26.950 27.740 -0.060 0.000 2.043 249 C HN 0.494 nan 8.230 nan 0.000 0.472 250 K N -0.390 119.976 120.400 -0.058 0.000 2.074 250 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 250 K C 1.652 178.093 176.600 -0.264 0.000 1.048 250 K CA 2.084 58.240 56.287 -0.218 0.000 0.926 250 K CB -0.343 31.949 32.500 -0.347 0.000 0.713 250 K HN 0.655 nan 8.250 nan 0.000 0.444 251 Y N -1.594 118.760 120.300 0.090 0.000 2.490 251 Y HA 0.070 4.620 4.550 -0.000 0.000 0.285 251 Y C 1.450 177.314 175.900 -0.060 0.000 1.117 251 Y CA 0.299 58.418 58.100 0.032 0.000 1.262 251 Y CB 0.273 38.770 38.460 0.061 0.000 1.043 251 Y HN -0.001 nan 8.280 nan 0.000 0.553 252 F N -1.395 118.577 119.950 0.037 0.000 2.714 252 F HA -0.042 4.485 4.527 0.000 0.000 0.294 252 F C 2.133 177.860 175.800 -0.121 0.000 1.120 252 F CA 0.169 58.151 58.000 -0.031 0.000 1.398 252 F CB -0.045 38.953 39.000 -0.003 0.000 1.120 252 F HN -0.115 nan 8.300 nan 0.000 0.589 253 V N -1.700 118.182 119.914 -0.052 0.000 2.469 253 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 253 V C 2.049 178.000 176.094 -0.238 0.000 1.064 253 V CA 1.979 64.112 62.300 -0.279 0.000 1.066 253 V CB -0.886 30.511 31.823 -0.710 0.000 0.667 253 V HN 0.322 nan 8.190 nan 0.000 0.461 254 N N 1.856 120.448 118.700 -0.180 0.000 2.149 254 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 254 N C 1.575 176.955 175.510 -0.217 0.000 1.019 254 N CA 2.395 55.354 53.050 -0.151 0.000 0.857 254 N CB -0.291 38.125 38.487 -0.119 0.000 0.997 254 N HN 0.869 nan 8.380 nan 0.000 0.426 255 I N -2.699 117.718 120.570 -0.254 0.000 3.889 255 I HA 0.343 4.513 4.170 -0.000 0.000 0.332 255 I C -0.066 175.960 176.117 -0.152 0.000 1.493 255 I CA -0.106 60.994 61.300 -0.334 0.000 1.158 255 I CB 0.054 37.813 38.000 -0.401 0.000 1.117 255 I HN -0.187 nan 8.210 nan 0.000 0.411 256 M N 1.210 120.755 119.600 -0.093 0.000 2.465 256 M HA 0.499 4.979 4.480 -0.000 0.000 0.316 256 M C -0.408 175.877 176.300 -0.025 0.000 1.121 256 M CA -0.585 54.697 55.300 -0.030 0.000 0.934 256 M CB 2.367 34.967 32.600 -0.001 0.000 1.692 256 M HN 0.029 nan 8.290 nan 0.000 0.444 257 K N 2.091 122.489 120.400 -0.003 0.000 2.202 257 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 257 K C -2.461 174.151 176.600 0.020 0.000 1.010 257 K CA -1.450 54.843 56.287 0.010 0.000 0.940 257 K CB -0.070 32.439 32.500 0.014 0.000 0.983 257 K HN 0.236 nan 8.250 nan 0.000 0.475 258 P HA -0.083 nan 4.420 nan 0.000 0.269 258 P C -0.759 176.553 177.300 0.021 0.000 1.217 258 P CA 0.354 63.478 63.100 0.040 0.000 0.783 258 P CB 0.392 32.115 31.700 0.038 0.000 0.898 259 Q N -2.295 117.515 119.800 0.017 0.000 2.489 259 Q HA -0.165 4.175 4.340 -0.000 0.000 0.259 259 Q C -0.167 175.828 176.000 -0.008 0.000 0.934 259 Q CA 0.519 56.323 55.803 0.002 0.000 1.131 259 Q CB -2.124 26.614 28.738 -0.000 0.000 1.472 259 Q HN 0.401 nan 8.270 nan 0.000 0.560 260 S N -0.513 115.185 115.700 -0.005 0.000 2.655 260 S HA 0.580 5.050 4.470 -0.000 0.000 0.265 260 S C -0.003 174.581 174.600 -0.027 0.000 1.240 260 S CA -0.397 57.795 58.200 -0.013 0.000 0.986 260 S CB 1.877 65.074 63.200 -0.005 0.000 0.985 260 S HN 0.278 nan 8.310 nan 0.000 0.562 261 S N 0.092 115.770 115.700 -0.036 0.000 2.549 261 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 261 S C -1.463 173.105 174.600 -0.053 0.000 1.109 261 S CA -0.708 57.460 58.200 -0.054 0.000 0.905 261 S CB 0.404 63.558 63.200 -0.076 0.000 1.081 261 S HN 0.544 nan 8.310 nan 0.000 0.477 262 I N 4.679 125.213 120.570 -0.060 0.000 2.533 262 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 262 I C -0.700 175.376 176.117 -0.067 0.000 1.056 262 I CA -0.901 60.361 61.300 -0.064 0.000 1.057 262 I CB 1.873 39.835 38.000 -0.064 0.000 1.240 262 I HN 0.693 nan 8.210 nan 0.000 0.423 263 I N 2.765 123.295 120.570 -0.066 0.000 2.892 263 I HA 0.866 5.036 4.170 -0.000 0.000 0.306 263 I C -0.208 175.882 176.117 -0.045 0.000 1.078 263 I CA -0.289 60.973 61.300 -0.064 0.000 1.032 263 I CB 2.338 40.298 38.000 -0.067 0.000 1.229 263 I HN 0.600 nan 8.210 nan 0.000 0.435 264 S N 3.818 119.489 115.700 -0.048 0.000 2.732 264 S HA 0.799 5.269 4.470 -0.000 0.000 0.293 264 S C -1.020 173.555 174.600 -0.043 0.000 1.159 264 S CA -0.965 57.230 58.200 -0.009 0.000 0.847 264 S CB 1.612 64.778 63.200 -0.056 0.000 1.169 264 S HN 0.712 nan 8.310 nan 0.000 0.501 265 L N 0.919 122.135 121.223 -0.013 0.000 2.362 265 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 265 L C -0.022 176.836 176.870 -0.021 0.000 0.998 265 L CA -0.418 54.384 54.840 -0.063 0.000 0.820 265 L CB 2.128 44.129 42.059 -0.097 0.000 1.270 265 L HN 0.895 nan 8.230 nan 0.000 0.415 266 T N 0.585 115.110 114.554 -0.048 0.000 2.858 266 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 266 T C -1.905 172.840 174.700 0.074 0.000 1.052 266 T CA -0.321 61.783 62.100 0.007 0.000 1.009 266 T CB 1.628 70.466 68.868 -0.050 0.000 1.241 266 T HN 0.386 nan 8.240 nan 0.000 0.542 267 Y N 0.682 120.943 120.300 -0.065 0.000 2.421 267 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 267 Y C 0.812 176.674 175.900 -0.064 0.000 0.996 267 Y CA -1.033 57.014 58.100 -0.087 0.000 1.046 267 Y CB 1.412 39.778 38.460 -0.157 0.000 1.226 267 Y HN 0.933 nan 8.280 nan 0.000 0.445 268 H N 4.065 122.663 119.070 -0.787 0.000 2.466 268 H HA -0.176 4.380 4.556 -0.000 0.000 0.297 268 H C 1.792 176.843 175.328 -0.462 0.000 1.113 268 H CA 2.083 57.851 56.048 -0.467 0.000 1.273 268 H CB 0.033 29.600 29.762 -0.324 0.000 1.371 268 H HN 0.770 nan 8.280 nan 0.000 0.528 269 A N -0.242 122.117 122.820 -0.770 0.000 2.084 269 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 269 A C 2.638 180.084 177.584 -0.230 0.000 1.161 269 A CA 1.936 53.703 52.037 -0.450 0.000 0.653 269 A CB -0.950 17.798 19.000 -0.421 0.000 0.802 269 A HN 0.692 nan 8.150 nan 0.000 0.457 270 S N -0.907 114.692 115.700 -0.169 0.000 2.382 270 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 270 S C 1.809 176.341 174.600 -0.112 0.000 1.027 270 S CA 1.443 59.600 58.200 -0.073 0.000 0.991 270 S CB -0.293 62.890 63.200 -0.029 0.000 0.823 270 S HN 0.613 nan 8.310 nan 0.000 0.469 271 Q N 0.696 120.365 119.800 -0.218 0.000 2.259 271 Q HA 0.352 4.692 4.340 -0.000 0.000 0.201 271 Q C 0.125 175.945 176.000 -0.300 0.000 0.938 271 Q CA 0.906 56.576 55.803 -0.221 0.000 0.872 271 Q CB 0.060 28.714 28.738 -0.140 0.000 0.971 271 Q HN 0.438 nan 8.270 nan 0.000 0.494 272 K N 0.393 120.495 120.400 -0.497 0.000 2.385 272 K HA 0.397 4.717 4.320 -0.000 0.000 0.248 272 K C -0.732 175.737 176.600 -0.218 0.000 0.955 272 K CA -0.944 55.144 56.287 -0.332 0.000 0.816 272 K CB 2.702 34.989 32.500 -0.356 0.000 1.250 272 K HN -0.212 nan 8.250 nan 0.000 0.434 273 V N 2.185 122.040 119.914 -0.098 0.000 2.450 273 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 273 V C -0.029 176.062 176.094 -0.005 0.000 1.019 273 V CA -0.156 62.123 62.300 -0.034 0.000 1.062 273 V CB 0.603 32.427 31.823 0.000 0.000 0.979 273 V HN 0.335 nan 8.190 nan 0.000 0.477 274 V N 8.366 128.298 119.914 0.031 0.000 2.325 274 V HA 0.323 4.443 4.120 -0.000 0.000 0.280 274 V C -2.191 173.996 176.094 0.155 0.000 1.016 274 V CA -1.627 60.743 62.300 0.118 0.000 0.818 274 V CB 1.637 33.551 31.823 0.152 0.000 1.019 274 V HN 0.766 nan 8.190 nan 0.000 0.434 275 P HA 0.396 nan 4.420 nan 0.000 0.268 275 P C 1.026 178.394 177.300 0.112 0.000 1.205 275 P CA 1.085 64.251 63.100 0.111 0.000 0.771 275 P CB 0.986 32.746 31.700 0.100 0.000 0.858 276 G N 1.427 110.226 108.800 -0.002 0.000 2.279 276 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 276 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 276 G C -0.093 174.594 174.900 -0.355 0.000 1.015 276 G CA -0.449 44.537 45.100 -0.189 0.000 0.621 276 G HN 0.516 nan 8.290 nan 0.000 0.506 277 Y N 3.339 123.428 120.300 -0.351 0.000 2.632 277 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 277 Y C 1.092 176.921 175.900 -0.119 0.000 1.237 277 Y CA 0.305 58.250 58.100 -0.260 0.000 1.595 277 Y CB 0.003 38.422 38.460 -0.068 0.000 1.508 277 Y HN 0.410 nan 8.280 nan 0.000 0.480 278 G N 0.403 109.083 108.800 -0.201 0.000 2.971 278 G HA2 0.469 4.429 3.960 -0.000 0.000 0.235 278 G HA3 0.469 4.429 3.960 -0.000 0.000 0.235 278 G C 0.690 175.484 174.900 -0.177 0.000 1.351 278 G CA -0.530 44.494 45.100 -0.126 0.000 1.039 278 G HN 0.917 nan 8.290 nan 0.000 0.563 279 G N -2.179 106.566 108.800 -0.092 0.000 2.179 279 G HA2 0.212 4.172 3.960 -0.000 0.000 0.260 279 G HA3 0.212 4.172 3.960 -0.000 0.000 0.260 279 G C 1.557 176.423 174.900 -0.057 0.000 0.977 279 G CA 1.198 46.249 45.100 -0.081 0.000 0.641 279 G HN 2.580 nan 8.290 nan 0.000 0.533 280 G N -1.159 107.623 108.800 -0.030 0.000 2.143 280 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 280 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 280 G C 1.244 176.052 174.900 -0.154 0.000 0.981 280 G CA 1.127 46.186 45.100 -0.068 0.000 0.665 280 G HN 0.674 nan 8.290 nan 0.000 0.528 281 M N 1.603 121.093 119.600 -0.182 0.000 2.080 281 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 281 M C 2.926 179.266 176.300 0.067 0.000 1.068 281 M CA 2.488 57.660 55.300 -0.213 0.000 1.109 281 M CB -1.467 30.713 32.600 -0.701 0.000 1.342 281 M HN 0.767 nan 8.290 nan 0.000 0.405 282 S N -0.464 115.365 115.700 0.215 0.000 2.400 282 S HA -0.117 4.353 4.470 -0.000 0.000 0.232 282 S C 2.014 176.684 174.600 0.117 0.000 1.025 282 S CA 1.715 60.088 58.200 0.287 0.000 0.993 282 S CB -0.705 62.645 63.200 0.249 0.000 0.808 282 S HN 0.423 nan 8.310 nan 0.000 0.478 283 S N 2.480 118.207 115.700 0.044 0.000 2.368 283 S HA 0.160 4.630 4.470 -0.000 0.000 0.224 283 S C 2.359 176.923 174.600 -0.059 0.000 1.029 283 S CA 0.894 59.087 58.200 -0.011 0.000 0.988 283 S CB -0.790 62.364 63.200 -0.075 0.000 0.838 283 S HN 0.774 nan 8.310 nan 0.000 0.462 284 A N 1.869 124.635 122.820 -0.091 0.000 1.933 284 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 284 A C 2.075 179.655 177.584 -0.007 0.000 1.175 284 A CA 1.243 53.236 52.037 -0.073 0.000 0.628 284 A CB -0.293 18.657 19.000 -0.083 0.000 0.814 284 A HN 0.176 nan 8.150 nan 0.000 0.444 285 K N -0.006 120.427 120.400 0.056 0.000 2.057 285 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 285 K C 2.258 178.873 176.600 0.025 0.000 1.050 285 K CA 1.327 57.657 56.287 0.071 0.000 0.935 285 K CB -0.955 31.635 32.500 0.150 0.000 0.715 285 K HN 0.423 nan 8.250 nan 0.000 0.439 286 A N 1.355 124.189 122.820 0.023 0.000 1.902 286 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 286 A C 2.398 179.983 177.584 0.001 0.000 1.181 286 A CA 2.235 54.278 52.037 0.010 0.000 0.623 286 A CB -0.697 18.313 19.000 0.017 0.000 0.818 286 A HN 0.287 nan 8.150 nan 0.000 0.443 287 A N -0.539 122.279 122.820 -0.004 0.000 1.883 287 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 287 A C 2.150 179.719 177.584 -0.025 0.000 1.186 287 A CA 1.769 53.800 52.037 -0.010 0.000 0.624 287 A CB -0.718 18.273 19.000 -0.016 0.000 0.822 287 A HN 0.640 nan 8.150 nan 0.000 0.444 288 L N -0.132 121.068 121.223 -0.039 0.000 2.079 288 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 288 L C 2.254 179.088 176.870 -0.060 0.000 1.081 288 L CA 2.284 57.083 54.840 -0.068 0.000 0.752 288 L CB -0.371 41.644 42.059 -0.074 0.000 0.896 288 L HN 0.528 nan 8.230 nan 0.000 0.433 289 E N -1.882 118.295 120.200 -0.037 0.000 2.112 289 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 289 E C 2.214 178.799 176.600 -0.024 0.000 0.979 289 E CA 1.012 57.392 56.400 -0.033 0.000 0.814 289 E CB -0.045 29.643 29.700 -0.020 0.000 0.762 289 E HN 0.450 nan 8.360 nan 0.000 0.460 290 S N 0.720 116.410 115.700 -0.018 0.000 2.406 290 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 290 S C 1.389 175.980 174.600 -0.016 0.000 1.020 290 S CA 1.085 59.278 58.200 -0.013 0.000 0.965 290 S CB -0.043 63.154 63.200 -0.005 0.000 0.798 290 S HN 0.115 nan 8.310 nan 0.000 0.488 291 D N 0.568 120.953 120.400 -0.025 0.000 2.277 291 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 291 D C 1.812 178.091 176.300 -0.035 0.000 0.962 291 D CA 0.900 54.884 54.000 -0.027 0.000 0.865 291 D CB -0.424 40.346 40.800 -0.051 0.000 0.939 291 D HN 0.374 nan 8.370 nan 0.000 0.510 292 T N 0.147 114.675 114.554 -0.044 0.000 2.951 292 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 292 T C 1.945 176.631 174.700 -0.024 0.000 1.073 292 T CA 0.583 62.656 62.100 -0.045 0.000 1.134 292 T CB 0.279 69.114 68.868 -0.055 0.000 0.884 292 T HN 0.131 nan 8.240 nan 0.000 0.479 293 R N 0.361 120.849 120.500 -0.019 0.000 2.062 293 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 293 R C 2.508 178.804 176.300 -0.007 0.000 1.128 293 R CA 0.893 56.985 56.100 -0.014 0.000 0.960 293 R CB -0.618 29.669 30.300 -0.021 0.000 0.855 293 R HN 0.218 nan 8.270 nan 0.000 0.432 294 V N 1.783 121.691 119.914 -0.010 0.000 2.343 294 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 294 V C 2.281 178.377 176.094 0.004 0.000 1.051 294 V CA 1.628 63.920 62.300 -0.013 0.000 1.036 294 V CB -0.448 31.384 31.823 0.015 0.000 0.654 294 V HN 0.282 nan 8.190 nan 0.000 0.451 295 L N 0.075 121.321 121.223 0.038 0.000 2.201 295 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 295 L C 2.655 179.554 176.870 0.047 0.000 1.105 295 L CA 1.215 56.096 54.840 0.068 0.000 0.775 295 L CB -0.704 41.369 42.059 0.024 0.000 0.913 295 L HN 0.350 nan 8.230 nan 0.000 0.440 296 A N -0.630 122.208 122.820 0.029 0.000 1.930 296 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 296 A C 2.162 179.778 177.584 0.053 0.000 1.175 296 A CA 1.204 53.259 52.037 0.030 0.000 0.627 296 A CB -0.688 18.323 19.000 0.020 0.000 0.815 296 A HN 0.451 nan 8.150 nan 0.000 0.443 297 Y N 0.716 120.959 120.300 -0.096 0.000 2.070 297 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 297 Y C 2.522 178.372 175.900 -0.082 0.000 1.148 297 Y CA 2.179 60.197 58.100 -0.137 0.000 1.125 297 Y CB -0.754 37.550 38.460 -0.261 0.000 0.975 297 Y HN 0.478 nan 8.280 nan 0.000 0.492 298 H N 0.155 119.102 119.070 -0.204 0.000 2.267 298 H HA -0.151 4.405 4.556 -0.000 0.000 0.297 298 H C 2.524 177.801 175.328 -0.085 0.000 1.080 298 H CA 2.125 58.023 56.048 -0.250 0.000 1.278 298 H CB -0.844 28.879 29.762 -0.065 0.000 1.365 298 H HN 0.377 nan 8.280 nan 0.000 0.489 299 L N -0.186 121.123 121.223 0.144 0.000 2.083 299 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 299 L C 2.781 179.720 176.870 0.116 0.000 1.083 299 L CA 1.073 56.015 54.840 0.171 0.000 0.752 299 L CB -0.741 41.361 42.059 0.071 0.000 0.899 299 L HN 0.305 nan 8.230 nan 0.000 0.433 300 G N -0.369 108.452 108.800 0.035 0.000 2.404 300 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 300 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 300 G C 1.772 176.660 174.900 -0.019 0.000 1.174 300 G CA 0.157 45.265 45.100 0.013 0.000 0.780 300 G HN 0.136 nan 8.290 nan 0.000 0.537 301 R N 0.305 120.750 120.500 -0.092 0.000 2.073 301 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 301 R C 2.571 178.788 176.300 -0.137 0.000 1.120 301 R CA 1.486 57.511 56.100 -0.124 0.000 0.967 301 R CB -1.276 28.890 30.300 -0.223 0.000 0.862 301 R HN 0.501 nan 8.270 nan 0.000 0.436 302 N N -0.112 118.493 118.700 -0.158 0.000 2.376 302 N HA -0.097 4.643 4.740 -0.000 0.000 0.177 302 N C 1.174 176.372 175.510 -0.519 0.000 1.024 302 N CA 0.953 53.796 53.050 -0.345 0.000 0.893 302 N CB -0.070 38.175 38.487 -0.404 0.000 0.980 302 N HN 0.280 nan 8.380 nan 0.000 0.439 303 Y N -1.520 118.750 120.300 -0.050 0.000 2.610 303 Y HA 0.353 4.903 4.550 -0.000 0.000 0.254 303 Y C 0.704 176.585 175.900 -0.031 0.000 1.110 303 Y CA -0.638 57.439 58.100 -0.037 0.000 1.238 303 Y CB -0.027 38.413 38.460 -0.033 0.000 1.322 303 Y HN 0.344 nan 8.280 nan 0.000 0.547 304 N N 1.429 120.186 118.700 0.095 0.000 2.738 304 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 304 N C -0.978 174.564 175.510 0.054 0.000 1.047 304 N CA 0.077 53.157 53.050 0.051 0.000 0.707 304 N CB -0.870 37.634 38.487 0.029 0.000 0.937 304 N HN 0.323 nan 8.380 nan 0.000 0.545 305 I N 1.063 121.671 120.570 0.063 0.000 2.569 305 I HA 0.407 4.577 4.170 -0.000 0.000 0.296 305 I C 0.305 176.426 176.117 0.006 0.000 1.028 305 I CA -0.758 60.559 61.300 0.028 0.000 1.082 305 I CB 1.770 39.779 38.000 0.016 0.000 1.264 305 I HN 0.065 nan 8.210 nan 0.000 0.429 306 R N 5.642 126.132 120.500 -0.017 0.000 2.540 306 R HA 0.719 5.059 4.340 -0.000 0.000 0.287 306 R C -0.995 175.281 176.300 -0.039 0.000 0.980 306 R CA -0.804 55.279 56.100 -0.029 0.000 0.966 306 R CB 2.446 32.717 30.300 -0.049 0.000 1.106 306 R HN 0.516 nan 8.270 nan 0.000 0.480 307 I N 1.714 122.262 120.570 -0.037 0.000 2.569 307 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 307 I C -1.370 174.718 176.117 -0.048 0.000 1.088 307 I CA -0.591 60.681 61.300 -0.046 0.000 1.047 307 I CB 1.772 39.747 38.000 -0.043 0.000 1.237 307 I HN 0.652 nan 8.210 nan 0.000 0.421 308 N N 3.251 121.916 118.700 -0.059 0.000 2.732 308 N HA 0.428 5.168 4.740 -0.000 0.000 0.259 308 N C -1.555 173.915 175.510 -0.066 0.000 1.402 308 N CA -0.495 52.521 53.050 -0.056 0.000 0.829 308 N CB 2.520 40.973 38.487 -0.057 0.000 1.495 308 N HN 0.464 nan 8.380 nan 0.000 0.511 309 T N 0.273 114.786 114.554 -0.070 0.000 2.900 309 T HA 0.654 5.004 4.350 -0.000 0.000 0.295 309 T C -1.077 173.557 174.700 -0.110 0.000 1.044 309 T CA -0.485 61.562 62.100 -0.088 0.000 0.995 309 T CB 0.731 69.544 68.868 -0.092 0.000 1.072 309 T HN 0.285 nan 8.240 nan 0.000 0.473 310 I N 3.299 123.789 120.570 -0.132 0.000 2.355 310 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 310 I C 0.413 176.392 176.117 -0.230 0.000 0.999 310 I CA -0.584 60.615 61.300 -0.168 0.000 1.163 310 I CB 1.813 39.719 38.000 -0.156 0.000 1.316 310 I HN 0.510 nan 8.210 nan 0.000 0.454 311 S N 6.253 121.740 115.700 -0.354 0.000 3.072 311 S HA 0.437 4.907 4.470 -0.000 0.000 0.306 311 S C 0.405 174.859 174.600 -0.243 0.000 1.207 311 S CA -0.642 57.303 58.200 -0.425 0.000 1.008 311 S CB -0.296 62.270 63.200 -1.058 0.000 1.390 311 S HN 0.638 nan 8.310 nan 0.000 0.523 312 A N 3.774 126.501 122.820 -0.155 0.000 2.425 312 A HA 0.628 4.948 4.320 -0.000 0.000 0.242 312 A C 1.021 178.675 177.584 0.116 0.000 1.077 312 A CA -0.021 51.936 52.037 -0.133 0.000 0.781 312 A CB -0.024 18.693 19.000 -0.472 0.000 1.020 312 A HN 0.806 nan 8.150 nan 0.000 0.494 313 G N 0.230 109.130 108.800 0.168 0.000 2.535 313 G HA2 0.549 4.509 3.960 -0.000 0.000 0.282 313 G HA3 0.549 4.509 3.960 -0.000 0.000 0.282 313 G C -2.563 172.492 174.900 0.258 0.000 1.350 313 G CA -1.164 44.081 45.100 0.242 0.000 1.039 313 G HN 0.627 nan 8.290 nan 0.000 0.509 314 P HA 0.353 nan 4.420 nan 0.000 0.276 314 P C -1.010 176.320 177.300 0.051 0.000 1.230 314 P CA -0.235 62.906 63.100 0.068 0.000 0.776 314 P CB 1.512 33.206 31.700 -0.009 0.000 0.888 315 L N 2.392 123.612 121.223 -0.006 0.000 2.431 315 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 315 L C 0.256 177.057 176.870 -0.116 0.000 0.978 315 L CA -0.770 53.990 54.840 -0.133 0.000 0.822 315 L CB 2.200 43.987 42.059 -0.454 0.000 1.310 315 L HN 0.200 nan 8.230 nan 0.000 0.409 316 K N 2.684 123.018 120.400 -0.110 0.000 2.737 316 K HA 0.290 4.609 4.320 -0.000 0.000 0.251 316 K C -0.384 176.169 176.600 -0.077 0.000 1.280 316 K CA -0.057 56.187 56.287 -0.072 0.000 1.219 316 K CB -0.224 32.244 32.500 -0.054 0.000 1.587 316 K HN 0.713 nan 8.250 nan 0.000 0.279 317 S N -0.255 115.397 115.700 -0.080 0.000 2.672 317 S HA 0.360 4.830 4.470 -0.000 0.000 0.276 317 S C 1.677 176.256 174.600 -0.034 0.000 1.207 317 S CA -0.383 57.770 58.200 -0.078 0.000 1.002 317 S CB 1.651 64.797 63.200 -0.090 0.000 0.998 317 S HN 0.555 nan 8.310 nan 0.000 0.542 318 R N 1.114 121.597 120.500 -0.029 0.000 2.168 318 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 318 R C 2.712 179.021 176.300 0.014 0.000 1.123 318 R CA 3.014 59.113 56.100 -0.000 0.000 0.928 318 R CB -2.134 28.173 30.300 0.011 0.000 0.873 318 R HN 1.309 nan 8.270 nan 0.000 0.434 319 A N 0.330 123.155 122.820 0.008 0.000 1.940 319 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 319 A C 2.846 180.446 177.584 0.027 0.000 1.176 319 A CA 2.363 54.407 52.037 0.011 0.000 0.631 319 A CB -0.898 18.098 19.000 -0.008 0.000 0.814 319 A HN 1.306 nan 8.150 nan 0.000 0.446 320 A N -0.937 121.904 122.820 0.035 0.000 1.969 320 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 320 A C 2.196 179.841 177.584 0.102 0.000 1.169 320 A CA 2.108 54.192 52.037 0.079 0.000 0.635 320 A CB -1.031 18.003 19.000 0.056 0.000 0.810 320 A HN 0.473 nan 8.150 nan 0.000 0.445 321 T N 0.035 114.628 114.554 0.064 0.000 3.023 321 T HA 0.184 4.534 4.350 -0.000 0.000 0.266 321 T C 1.988 176.726 174.700 0.064 0.000 1.093 321 T CA 0.816 62.956 62.100 0.067 0.000 1.129 321 T CB -0.228 68.665 68.868 0.043 0.000 0.899 321 T HN 0.548 nan 8.240 nan 0.000 0.491 322 A N 1.731 124.581 122.820 0.050 0.000 2.131 322 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 322 A C 1.922 179.523 177.584 0.029 0.000 1.158 322 A CA 0.760 52.819 52.037 0.036 0.000 0.665 322 A CB -0.904 18.111 19.000 0.025 0.000 0.795 322 A HN 0.603 nan 8.150 nan 0.000 0.460 323 I N -0.269 120.332 120.570 0.052 0.000 3.605 323 I HA -0.025 4.145 4.170 -0.000 0.000 0.301 323 I C -0.150 176.012 176.117 0.074 0.000 1.267 323 I CA -0.139 61.183 61.300 0.036 0.000 1.236 323 I CB -1.252 36.781 38.000 0.054 0.000 1.010 323 I HN 0.368 nan 8.210 nan 0.000 0.491 368 F N 2.529 122.539 119.950 0.100 0.000 2.115 368 F HA -0.043 4.484 4.527 0.000 0.000 0.300 368 F C 1.710 177.613 175.800 0.172 0.000 1.092 368 F CA 1.577 59.667 58.000 0.150 0.000 1.245 368 F CB -0.194 38.880 39.000 0.124 0.000 0.995 368 F HN 0.607 nan 8.300 nan 0.000 0.481 369 I N 0.704 121.231 120.570 -0.071 0.000 2.353 369 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 369 I C 1.932 177.965 176.117 -0.141 0.000 1.119 369 I CA 1.515 62.695 61.300 -0.200 0.000 1.417 369 I CB -1.108 36.882 38.000 -0.016 0.000 1.078 369 I HN 0.213 nan 8.210 nan 0.000 0.421 370 D N -0.425 119.958 120.400 -0.028 0.000 2.117 370 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 370 D C 2.007 178.319 176.300 0.019 0.000 0.987 370 D CA 1.186 55.188 54.000 0.003 0.000 0.829 370 D CB -0.351 40.474 40.800 0.042 0.000 0.961 370 D HN 0.346 nan 8.370 nan 0.000 0.460 371 Y N 2.062 122.321 120.300 -0.069 0.000 2.097 371 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 371 Y C 2.285 178.166 175.900 -0.031 0.000 1.152 371 Y CA 1.732 59.815 58.100 -0.029 0.000 1.136 371 Y CB -0.589 37.859 38.460 -0.020 0.000 0.975 371 Y HN -0.066 nan 8.280 nan 0.000 0.498 372 A N -0.124 122.467 122.820 -0.383 0.000 2.015 372 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 372 A C 2.284 179.747 177.584 -0.202 0.000 1.163 372 A CA 1.745 53.523 52.037 -0.432 0.000 0.646 372 A CB -0.997 17.650 19.000 -0.588 0.000 0.806 372 A HN 0.585 nan 8.150 nan 0.000 0.448 373 I N -0.517 119.963 120.570 -0.150 0.000 2.277 373 I HA -0.085 4.085 4.170 -0.000 0.000 0.243 373 I C 3.011 179.090 176.117 -0.062 0.000 1.094 373 I CA 1.197 62.452 61.300 -0.074 0.000 1.393 373 I CB -0.546 37.418 38.000 -0.060 0.000 1.078 373 I HN 0.449 nan 8.210 nan 0.000 0.417 374 E N 0.420 120.579 120.200 -0.070 0.000 2.171 374 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 374 E C 1.972 178.512 176.600 -0.099 0.000 0.997 374 E CA 1.758 58.118 56.400 -0.066 0.000 0.810 374 E CB -1.249 28.441 29.700 -0.016 0.000 0.738 374 E HN 0.662 nan 8.360 nan 0.000 0.467 375 Y N 0.484 120.637 120.300 -0.246 0.000 2.243 375 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 375 Y C 2.996 178.856 175.900 -0.066 0.000 1.124 375 Y CA 1.844 59.834 58.100 -0.183 0.000 1.159 375 Y CB -0.234 38.010 38.460 -0.359 0.000 1.008 375 Y HN 0.273 nan 8.280 nan 0.000 0.527 376 S N -0.130 115.658 115.700 0.145 0.000 2.382 376 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 376 S C 1.752 176.351 174.600 -0.001 0.000 1.027 376 S CA 1.675 59.947 58.200 0.120 0.000 0.991 376 S CB -0.381 62.876 63.200 0.096 0.000 0.823 376 S HN 0.651 nan 8.310 nan 0.000 0.469 377 E N 0.136 120.299 120.200 -0.062 0.000 2.285 377 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 377 E C 2.031 178.526 176.600 -0.175 0.000 0.997 377 E CA 0.545 56.890 56.400 -0.093 0.000 0.845 377 E CB 0.023 29.676 29.700 -0.078 0.000 0.782 377 E HN 0.480 nan 8.360 nan 0.000 0.491 378 K N -0.346 119.865 120.400 -0.315 0.000 2.244 378 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 378 K C 1.036 177.246 176.600 -0.651 0.000 1.052 378 K CA 0.538 56.493 56.287 -0.553 0.000 0.980 378 K CB 0.373 32.384 32.500 -0.814 0.000 0.838 378 K HN 0.122 nan 8.250 nan 0.000 0.481 379 Y N -0.011 120.138 120.300 -0.251 0.000 2.462 379 Y HA 0.336 4.886 4.550 -0.000 0.000 0.253 379 Y C 0.732 176.584 175.900 -0.080 0.000 1.095 379 Y CA -0.549 57.424 58.100 -0.211 0.000 1.283 379 Y CB 0.693 38.928 38.460 -0.375 0.000 1.138 379 Y HN -0.035 nan 8.280 nan 0.000 0.522 380 A N 1.827 124.687 122.820 0.068 0.000 2.406 380 A HA 0.110 4.430 4.320 -0.000 0.000 0.243 380 A C -1.308 176.296 177.584 0.032 0.000 1.082 380 A CA -0.989 51.087 52.037 0.065 0.000 0.786 380 A CB -0.231 18.802 19.000 0.054 0.000 1.029 380 A HN 0.063 nan 8.150 nan 0.000 0.495 381 P HA -0.071 nan 4.420 nan 0.000 0.215 381 P C 0.121 177.423 177.300 0.003 0.000 1.157 381 P CA 1.191 64.299 63.100 0.013 0.000 0.868 381 P CB -0.103 31.602 31.700 0.009 0.000 0.788 382 L N 0.689 121.915 121.223 0.005 0.000 2.302 382 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 382 L C 0.770 177.636 176.870 -0.006 0.000 1.090 382 L CA -0.436 54.404 54.840 0.000 0.000 0.866 382 L CB 0.232 42.294 42.059 0.005 0.000 1.244 382 L HN -0.185 nan 8.230 nan 0.000 0.435 383 R N 4.935 125.423 120.500 -0.020 0.000 2.429 383 R HA 0.158 4.498 4.340 -0.000 0.000 0.302 383 R C -0.449 175.835 176.300 -0.027 0.000 1.268 383 R CA -0.010 56.069 56.100 -0.035 0.000 1.090 383 R CB 0.230 30.498 30.300 -0.054 0.000 1.102 383 R HN 0.637 nan 8.270 nan 0.000 0.522 384 Q N 0.700 120.489 119.800 -0.018 0.000 2.503 384 Q HA 0.208 4.548 4.340 -0.000 0.000 0.268 384 Q C -1.481 174.517 176.000 -0.003 0.000 0.982 384 Q CA -1.099 54.698 55.803 -0.011 0.000 0.907 384 Q CB 1.172 29.908 28.738 -0.004 0.000 1.467 384 Q HN 0.092 nan 8.270 nan 0.000 0.394 385 K N 1.684 122.082 120.400 -0.004 0.000 2.484 385 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 385 K C -0.757 175.853 176.600 0.016 0.000 1.013 385 K CA -0.224 56.064 56.287 0.001 0.000 1.029 385 K CB 0.452 32.950 32.500 -0.004 0.000 0.902 385 K HN 0.618 nan 8.250 nan 0.000 0.481 386 L N 6.432 127.671 121.223 0.027 0.000 2.264 386 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 386 L C -1.282 175.619 176.870 0.051 0.000 1.044 386 L CA -0.096 54.777 54.840 0.056 0.000 0.807 386 L CB 0.652 42.762 42.059 0.084 0.000 1.192 386 L HN 0.500 nan 8.230 nan 0.000 0.425 387 L N 4.349 125.610 121.223 0.063 0.000 2.325 387 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 387 L C 1.551 178.476 176.870 0.091 0.000 1.023 387 L CA -0.279 54.589 54.840 0.046 0.000 0.811 387 L CB 1.886 43.971 42.059 0.044 0.000 1.249 387 L HN 0.859 nan 8.230 nan 0.000 0.431 388 S N -0.306 115.403 115.700 0.016 0.000 2.400 388 S HA -0.269 4.201 4.470 -0.000 0.000 0.234 388 S C 1.727 176.442 174.600 0.191 0.000 1.049 388 S CA 2.042 60.285 58.200 0.071 0.000 1.039 388 S CB -0.845 62.329 63.200 -0.043 0.000 0.856 388 S HN 0.910 nan 8.310 nan 0.000 0.465 389 T N -0.888 113.740 114.554 0.123 0.000 2.915 389 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 389 T C 1.381 176.140 174.700 0.098 0.000 1.071 389 T CA 1.158 63.321 62.100 0.104 0.000 1.132 389 T CB -0.591 68.324 68.868 0.078 0.000 0.878 389 T HN 0.324 nan 8.240 nan 0.000 0.479 390 D N 1.454 121.918 120.400 0.107 0.000 2.123 390 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 390 D C 1.931 178.285 176.300 0.090 0.000 0.992 390 D CA 0.920 54.974 54.000 0.090 0.000 0.833 390 D CB -0.248 40.606 40.800 0.091 0.000 0.954 390 D HN 0.379 nan 8.370 nan 0.000 0.455 391 I N 1.189 121.840 120.570 0.135 0.000 2.252 391 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 391 I C 2.601 178.749 176.117 0.053 0.000 1.102 391 I CA 1.091 62.425 61.300 0.057 0.000 1.385 391 I CB -0.882 37.092 38.000 -0.042 0.000 1.064 391 I HN -0.017 nan 8.210 nan 0.000 0.414 392 G N 0.193 109.054 108.800 0.101 0.000 2.574 392 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 392 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 392 G C 1.797 176.727 174.900 0.050 0.000 1.173 392 G CA 1.638 46.779 45.100 0.068 0.000 0.772 392 G HN 0.518 nan 8.290 nan 0.000 0.585 393 S N -0.195 115.539 115.700 0.056 0.000 2.428 393 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 393 S C 2.246 176.897 174.600 0.085 0.000 1.014 393 S CA 1.245 59.480 58.200 0.058 0.000 0.957 393 S CB -0.097 63.130 63.200 0.044 0.000 0.784 393 S HN 0.145 nan 8.310 nan 0.000 0.499 394 V N 2.475 122.437 119.914 0.079 0.000 2.323 394 V HA -0.011 4.109 4.120 -0.000 0.000 0.244 394 V C 3.161 179.330 176.094 0.126 0.000 1.041 394 V CA 1.420 63.794 62.300 0.123 0.000 1.025 394 V CB -1.520 30.350 31.823 0.078 0.000 0.656 394 V HN 0.628 nan 8.190 nan 0.000 0.451 395 A N -0.267 122.583 122.820 0.050 0.000 1.948 395 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 395 A C 2.565 180.161 177.584 0.020 0.000 1.177 395 A CA 2.430 54.475 52.037 0.012 0.000 0.636 395 A CB -0.829 18.162 19.000 -0.015 0.000 0.815 395 A HN 0.498 nan 8.150 nan 0.000 0.449 396 S N -1.580 114.150 115.700 0.051 0.000 2.368 396 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 396 S C 1.747 176.394 174.600 0.079 0.000 1.030 396 S CA 1.650 59.881 58.200 0.051 0.000 0.999 396 S CB -0.519 62.718 63.200 0.060 0.000 0.844 396 S HN 0.665 nan 8.310 nan 0.000 0.459 397 F N 2.309 122.252 119.950 -0.012 0.000 2.060 397 F HA 0.057 4.584 4.527 0.000 0.000 0.295 397 F C 1.878 177.671 175.800 -0.011 0.000 1.120 397 F CA 1.506 59.500 58.000 -0.009 0.000 1.205 397 F CB -0.909 38.087 39.000 -0.007 0.000 0.986 397 F HN 0.174 nan 8.300 nan 0.000 0.470 398 L N 0.163 121.166 121.223 -0.368 0.000 2.089 398 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 398 L C 2.488 179.194 176.870 -0.273 0.000 1.079 398 L CA 1.461 56.054 54.840 -0.410 0.000 0.758 398 L CB -0.786 41.181 42.059 -0.153 0.000 0.891 398 L HN 0.311 nan 8.230 nan 0.000 0.433 399 L N -0.935 120.193 121.223 -0.158 0.000 2.395 399 L HA -0.020 4.320 4.340 -0.000 0.000 0.218 399 L C 1.557 178.365 176.870 -0.103 0.000 1.130 399 L CA -0.079 54.695 54.840 -0.108 0.000 0.826 399 L CB -0.182 41.839 42.059 -0.063 0.000 0.941 399 L HN 0.312 nan 8.230 nan 0.000 0.451 400 S N -0.944 114.681 115.700 -0.124 0.000 2.693 400 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 400 S C 1.416 175.947 174.600 -0.115 0.000 1.192 400 S CA -0.134 58.016 58.200 -0.083 0.000 0.994 400 S CB 1.566 64.753 63.200 -0.023 0.000 1.012 400 S HN 0.169 nan 8.310 nan 0.000 0.550 401 R N 0.581 121.047 120.500 -0.058 0.000 2.152 401 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 401 R C 1.802 178.070 176.300 -0.054 0.000 1.117 401 R CA 1.909 57.980 56.100 -0.049 0.000 0.981 401 R CB -1.851 28.440 30.300 -0.016 0.000 0.870 401 R HN 0.884 nan 8.270 nan 0.000 0.451 402 E N 1.044 121.225 120.200 -0.033 0.000 2.333 402 E HA -0.114 4.236 4.350 -0.000 0.000 0.200 402 E C 0.976 177.553 176.600 -0.038 0.000 1.010 402 E CA 1.631 58.064 56.400 0.055 0.000 0.841 402 E CB -0.057 29.784 29.700 0.234 0.000 0.757 402 E HN 0.765 nan 8.360 nan 0.000 0.508 403 S N -0.323 115.165 115.700 -0.353 0.000 2.562 403 S HA 0.260 4.729 4.470 -0.000 0.000 0.246 403 S C 1.127 175.610 174.600 -0.195 0.000 1.056 403 S CA -0.560 57.367 58.200 -0.456 0.000 1.042 403 S CB 0.622 63.265 63.200 -0.928 0.000 0.822 403 S HN 0.067 nan 8.310 nan 0.000 0.465 404 R N 1.259 121.700 120.500 -0.098 0.000 2.119 404 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 404 R C 1.667 177.943 176.300 -0.039 0.000 1.146 404 R CA 1.837 57.903 56.100 -0.056 0.000 0.962 404 R CB -0.390 29.897 30.300 -0.022 0.000 0.863 404 R HN 0.601 nan 8.270 nan 0.000 0.442 405 A N -0.287 122.519 122.820 -0.024 0.000 2.423 405 A HA 0.286 4.606 4.320 -0.000 0.000 0.246 405 A C 0.224 177.805 177.584 -0.006 0.000 1.278 405 A CA -0.357 51.677 52.037 -0.006 0.000 0.903 405 A CB 0.341 19.348 19.000 0.011 0.000 0.997 405 A HN 0.132 nan 8.150 nan 0.000 0.510 406 I N 0.187 120.740 120.570 -0.027 0.000 2.339 406 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 406 I C -0.008 176.088 176.117 -0.035 0.000 0.994 406 I CA -0.190 61.097 61.300 -0.022 0.000 1.191 406 I CB 1.911 39.894 38.000 -0.028 0.000 1.343 406 I HN 0.047 nan 8.210 nan 0.000 0.458 407 T N 3.309 117.853 114.554 -0.017 0.000 2.889 407 T HA 0.541 4.891 4.350 -0.000 0.000 0.315 407 T C 0.357 175.052 174.700 -0.008 0.000 1.291 407 T CA 0.310 62.400 62.100 -0.017 0.000 1.028 407 T CB 1.545 70.407 68.868 -0.010 0.000 1.235 407 T HN 0.971 nan 8.240 nan 0.000 0.491 408 G N 2.523 111.316 108.800 -0.012 0.000 2.153 408 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.252 408 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.252 408 G C -0.076 174.818 174.900 -0.010 0.000 0.994 408 G CA 0.260 45.355 45.100 -0.009 0.000 0.698 408 G HN 0.701 nan 8.290 nan 0.000 0.521 409 Q N -0.010 119.784 119.800 -0.010 0.000 2.226 409 Q HA 0.596 4.936 4.340 -0.000 0.000 0.256 409 Q C -0.162 175.831 176.000 -0.011 0.000 0.962 409 Q CA -0.222 55.582 55.803 0.001 0.000 0.887 409 Q CB 1.486 30.233 28.738 0.015 0.000 1.282 409 Q HN 0.170 nan 8.270 nan 0.000 0.449 410 T N 2.605 117.162 114.554 0.005 0.000 2.781 410 T HA 0.408 4.758 4.350 -0.000 0.000 0.305 410 T C 0.219 174.922 174.700 0.004 0.000 1.001 410 T CA -0.455 61.626 62.100 -0.032 0.000 0.950 410 T CB 0.091 68.949 68.868 -0.017 0.000 0.955 410 T HN 0.245 nan 8.240 nan 0.000 0.471 411 I N 3.792 124.337 120.570 -0.041 0.000 2.325 411 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 411 I C -0.091 175.983 176.117 -0.071 0.000 1.019 411 I CA -0.902 60.407 61.300 0.015 0.000 1.302 411 I CB 0.171 38.188 38.000 0.029 0.000 1.401 411 I HN 0.584 nan 8.210 nan 0.000 0.485 412 Y N 5.045 125.330 120.300 -0.026 0.000 2.393 412 Y HA 0.248 4.797 4.550 -0.000 0.000 0.338 412 Y C 0.486 176.368 175.900 -0.030 0.000 1.029 412 Y CA -0.099 57.976 58.100 -0.043 0.000 1.239 412 Y CB 1.093 39.508 38.460 -0.075 0.000 1.170 412 Y HN 0.266 nan 8.280 nan 0.000 0.515 413 V N 4.078 124.015 119.914 0.038 0.000 2.320 413 V HA 0.219 4.339 4.120 -0.000 0.000 0.268 413 V C -0.683 175.450 176.094 0.066 0.000 1.021 413 V CA -0.633 61.692 62.300 0.042 0.000 0.813 413 V CB 0.688 32.511 31.823 0.001 0.000 1.054 413 V HN 0.873 nan 8.190 nan 0.000 0.444 414 D N 1.878 122.335 120.400 0.095 0.000 2.881 414 D HA 0.051 4.691 4.640 -0.000 0.000 0.325 414 D C 0.416 176.764 176.300 0.081 0.000 1.621 414 D CA -0.486 53.578 54.000 0.107 0.000 0.785 414 D CB -0.450 40.435 40.800 0.142 0.000 1.233 414 D HN 0.251 nan 8.370 nan 0.000 0.447 415 N N 0.950 119.687 118.700 0.061 0.000 2.681 415 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 415 N C 1.247 176.775 175.510 0.030 0.000 1.133 415 N CA 1.735 54.809 53.050 0.040 0.000 0.732 415 N CB -1.476 37.033 38.487 0.037 0.000 1.107 415 N HN 0.891 nan 8.380 nan 0.000 0.559 416 G N -1.080 107.735 108.800 0.025 0.000 2.141 416 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 416 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 416 G C 0.759 175.648 174.900 -0.018 0.000 0.982 416 G CA 0.450 45.545 45.100 -0.008 0.000 0.662 416 G HN 0.417 nan 8.290 nan 0.000 0.527 417 L N 1.834 123.064 121.223 0.010 0.000 2.131 417 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 417 L C 2.493 179.335 176.870 -0.047 0.000 1.092 417 L CA 2.941 57.802 54.840 0.035 0.000 0.759 417 L CB -0.686 41.432 42.059 0.098 0.000 0.903 417 L HN 0.653 nan 8.230 nan 0.000 0.435 418 N N 0.360 118.940 118.700 -0.199 0.000 2.272 418 N HA -0.248 4.492 4.740 -0.000 0.000 0.185 418 N C 1.798 177.139 175.510 -0.282 0.000 1.014 418 N CA 1.845 54.624 53.050 -0.452 0.000 0.870 418 N CB -0.893 37.021 38.487 -0.956 0.000 0.975 418 N HN 0.668 nan 8.380 nan 0.000 0.433 419 I N -3.565 116.894 120.570 -0.186 0.000 3.428 419 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 419 I C 0.164 176.264 176.117 -0.029 0.000 1.287 419 I CA -0.111 61.117 61.300 -0.120 0.000 1.396 419 I CB -0.138 37.801 38.000 -0.101 0.000 1.062 419 I HN 0.014 nan 8.210 nan 0.000 0.471 420 M N 0.468 120.079 119.600 0.018 0.000 2.255 420 M HA 0.223 4.703 4.480 -0.000 0.000 0.336 420 M C 0.298 176.708 176.300 0.184 0.000 1.135 420 M CA 0.074 55.429 55.300 0.092 0.000 1.145 420 M CB 1.331 33.995 32.600 0.107 0.000 1.473 420 M HN 0.222 nan 8.290 nan 0.000 0.462 421 F N 0.801 120.747 119.950 -0.007 0.000 2.373 421 F HA 0.362 4.889 4.527 0.000 0.000 0.253 421 F C -0.006 175.785 175.800 -0.015 0.000 0.954 421 F CA -0.324 57.671 58.000 -0.008 0.000 1.136 421 F CB 0.639 39.632 39.000 -0.013 0.000 1.342 421 F HN 0.262 nan 8.300 nan 0.000 0.701 422 L N 2.685 123.828 121.223 -0.134 0.000 2.350 422 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 422 L C -1.970 174.792 176.870 -0.180 0.000 1.099 422 L CA -2.055 52.624 54.840 -0.269 0.000 0.808 422 L CB 0.335 42.201 42.059 -0.321 0.000 1.149 422 L HN 0.130 nan 8.230 nan 0.000 0.442 423 P HA 0.136 nan 4.420 nan 0.000 0.285 423 P C -1.171 176.001 177.300 -0.213 0.000 1.282 423 P CA -0.308 62.455 63.100 -0.563 0.000 0.778 423 P CB 0.541 31.643 31.700 -0.998 0.000 1.222 424 D N 0.000 120.379 120.400 -0.034 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.043 54.000 0.071 0.000 0.868 424 D CB 0.000 40.873 40.800 0.121 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683