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 1zw1_1_A DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINKX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXY TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDD 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.596 176.600 -0.007 0.000 1.382 97 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 97 E CB 0.000 29.703 29.700 0.005 0.000 0.812 98 D N 3.211 123.600 120.400 -0.019 0.000 2.381 98 D HA 0.388 5.028 4.640 -0.000 0.000 0.235 98 D C 0.064 176.342 176.300 -0.036 0.000 1.068 98 D CA -0.449 53.538 54.000 -0.022 0.000 0.832 98 D CB 1.424 42.209 40.800 -0.027 0.000 1.101 98 D HN 0.227 nan 8.370 nan 0.000 0.515 99 I N 1.905 122.462 120.570 -0.023 0.000 2.339 99 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 99 I C 0.363 176.473 176.117 -0.012 0.000 0.994 99 I CA -0.791 60.488 61.300 -0.035 0.000 1.191 99 I CB 1.076 39.069 38.000 -0.013 0.000 1.343 99 I HN 0.287 nan 8.210 nan 0.000 0.458 100 C N 7.469 126.744 119.300 -0.042 0.000 2.379 100 C HA 0.569 5.029 4.460 -0.000 0.000 0.323 100 C C -0.351 174.645 174.990 0.010 0.000 1.262 100 C CA -0.762 58.240 59.018 -0.027 0.000 1.581 100 C CB 0.317 28.004 27.740 -0.088 0.000 2.221 100 C HN 0.710 nan 8.230 nan 0.000 0.497 101 F N 6.969 126.846 119.950 -0.120 0.000 2.404 101 F HA 0.682 5.209 4.527 0.000 0.000 0.354 101 F C -0.277 175.403 175.800 -0.200 0.000 1.122 101 F CA -0.679 57.232 58.000 -0.148 0.000 1.080 101 F CB 0.582 39.515 39.000 -0.112 0.000 1.131 101 F HN 0.502 nan 8.300 nan 0.000 0.471 102 I N 6.943 127.114 120.570 -0.664 0.000 2.359 102 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 102 I C -0.352 175.257 176.117 -0.847 0.000 1.018 102 I CA -0.663 60.298 61.300 -0.565 0.000 1.173 102 I CB 1.407 39.287 38.000 -0.200 0.000 1.326 102 I HN 0.679 nan 8.210 nan 0.000 0.462 103 A N 5.230 127.444 122.820 -1.010 0.000 2.294 103 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 103 A C 0.557 177.841 177.584 -0.500 0.000 1.359 103 A CA -0.248 51.202 52.037 -0.980 0.000 0.956 103 A CB 0.176 18.465 19.000 -1.186 0.000 1.155 103 A HN 1.026 nan 8.150 nan 0.000 0.544 104 G N 1.527 110.135 108.800 -0.320 0.000 2.314 104 G HA2 0.220 4.180 3.960 -0.000 0.000 0.286 104 G HA3 0.220 4.180 3.960 -0.000 0.000 0.286 104 G C -0.906 173.880 174.900 -0.191 0.000 1.270 104 G CA -0.081 44.888 45.100 -0.218 0.000 1.277 104 G HN 1.309 nan 8.290 nan 0.000 0.635 105 I N 0.526 120.953 120.570 -0.238 0.000 2.918 105 I HA 0.754 4.924 4.170 -0.000 0.000 0.301 105 I C 0.697 176.553 176.117 -0.435 0.000 1.312 105 I CA -0.232 60.859 61.300 -0.348 0.000 1.007 105 I CB 2.057 39.726 38.000 -0.551 0.000 1.281 105 I HN 0.526 nan 8.210 nan 0.000 0.440 106 G N 3.248 111.809 108.800 -0.398 0.000 2.414 106 G HA2 0.207 4.167 3.960 -0.000 0.000 0.198 106 G HA3 0.207 4.167 3.960 -0.000 0.000 0.198 106 G C -0.516 174.323 174.900 -0.100 0.000 1.399 106 G CA 0.776 45.713 45.100 -0.272 0.000 0.618 106 G HN 0.648 nan 8.290 nan 0.000 1.054 107 D N -0.806 119.497 120.400 -0.161 0.000 3.224 107 D HA 0.407 5.047 4.640 -0.000 0.000 0.268 107 D C 0.662 176.601 176.300 -0.602 0.000 1.310 107 D CA 0.659 54.545 54.000 -0.191 0.000 1.035 107 D CB 0.057 40.797 40.800 -0.101 0.000 1.293 107 D HN 0.048 nan 8.370 nan 0.000 0.630 108 T N -3.545 110.559 114.554 -0.751 0.000 3.200 108 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 108 T C 0.012 174.437 174.700 -0.457 0.000 1.009 108 T CA -0.520 60.904 62.100 -1.127 0.000 0.907 108 T CB -0.564 67.314 68.868 -1.651 0.000 1.120 108 T HN 0.236 nan 8.240 nan 0.000 0.534 109 N N 1.254 119.790 118.700 -0.273 0.000 2.280 109 N HA 0.230 4.970 4.740 -0.000 0.000 0.192 109 N C 0.937 176.354 175.510 -0.155 0.000 1.109 109 N CA 0.078 53.031 53.050 -0.162 0.000 0.855 109 N CB 0.877 39.286 38.487 -0.130 0.000 0.974 109 N HN 0.628 nan 8.380 nan 0.000 0.482 110 G N -0.819 107.902 108.800 -0.131 0.000 2.753 110 G HA2 0.304 4.264 3.960 -0.000 0.000 0.285 110 G HA3 0.304 4.264 3.960 -0.000 0.000 0.285 110 G C 0.021 174.867 174.900 -0.090 0.000 1.344 110 G CA -0.319 44.687 45.100 -0.156 0.000 1.050 110 G HN -0.072 nan 8.290 nan 0.000 0.532 111 Y N 0.561 120.875 120.300 0.023 0.000 2.263 111 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 111 Y C 2.928 178.856 175.900 0.047 0.000 1.130 111 Y CA 1.262 59.381 58.100 0.033 0.000 1.179 111 Y CB -0.626 37.839 38.460 0.008 0.000 0.998 111 Y HN 0.507 nan 8.280 nan 0.000 0.532 112 G N -0.320 108.593 108.800 0.188 0.000 2.476 112 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 112 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 112 G C 1.706 176.740 174.900 0.223 0.000 1.164 112 G CA 0.802 45.990 45.100 0.147 0.000 0.768 112 G HN 0.544 nan 8.290 nan 0.000 0.560 113 W N 1.686 122.998 121.300 0.020 0.000 2.358 113 W HA -0.068 4.592 4.660 -0.000 0.000 0.303 113 W C 2.421 178.979 176.519 0.065 0.000 1.208 113 W CA 1.381 58.748 57.345 0.037 0.000 1.274 113 W CB -0.352 29.060 29.460 -0.079 0.000 1.138 113 W HN 0.252 nan 8.180 nan 0.000 0.515 114 G N 0.735 109.669 108.800 0.223 0.000 2.448 114 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 114 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 114 G C 1.498 176.435 174.900 0.062 0.000 1.127 114 G CA 1.002 46.186 45.100 0.140 0.000 0.766 114 G HN 0.272 nan 8.290 nan 0.000 0.552 115 I N 1.124 121.736 120.570 0.071 0.000 2.193 115 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 115 I C 3.307 179.387 176.117 -0.061 0.000 1.084 115 I CA 0.923 62.232 61.300 0.014 0.000 1.365 115 I CB -0.333 37.679 38.000 0.020 0.000 1.064 115 I HN 0.229 nan 8.210 nan 0.000 0.410 116 A N 1.013 123.772 122.820 -0.101 0.000 1.883 116 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 116 A C 2.319 179.748 177.584 -0.258 0.000 1.186 116 A CA 1.866 53.773 52.037 -0.217 0.000 0.624 116 A CB -0.568 18.270 19.000 -0.270 0.000 0.822 116 A HN 0.322 nan 8.150 nan 0.000 0.444 117 K N -0.682 119.535 120.400 -0.305 0.000 2.001 117 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 117 K C 2.040 178.569 176.600 -0.119 0.000 1.050 117 K CA 1.540 57.688 56.287 -0.232 0.000 0.934 117 K CB -0.243 32.147 32.500 -0.183 0.000 0.718 117 K HN 0.381 nan 8.250 nan 0.000 0.443 118 E N 1.003 121.158 120.200 -0.075 0.000 2.130 118 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 118 E C 2.112 178.685 176.600 -0.045 0.000 0.998 118 E CA 1.059 57.437 56.400 -0.038 0.000 0.806 118 E CB -0.269 29.425 29.700 -0.009 0.000 0.738 118 E HN 0.308 nan 8.360 nan 0.000 0.459 119 L N 0.594 121.776 121.223 -0.069 0.000 2.083 119 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 119 L C 2.471 179.296 176.870 -0.075 0.000 1.083 119 L CA 0.902 55.700 54.840 -0.071 0.000 0.752 119 L CB -0.259 41.742 42.059 -0.097 0.000 0.899 119 L HN 0.016 nan 8.230 nan 0.000 0.433 120 S N -0.248 115.394 115.700 -0.097 0.000 2.400 120 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 120 S C 1.815 176.384 174.600 -0.052 0.000 1.025 120 S CA 1.229 59.379 58.200 -0.085 0.000 0.993 120 S CB -0.156 62.983 63.200 -0.101 0.000 0.808 120 S HN 0.365 nan 8.310 nan 0.000 0.478 121 K N 0.672 121.048 120.400 -0.041 0.000 2.286 121 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 121 K C 1.587 178.176 176.600 -0.018 0.000 1.045 121 K CA 0.923 57.197 56.287 -0.022 0.000 0.935 121 K CB -0.082 32.409 32.500 -0.013 0.000 0.737 121 K HN 0.255 nan 8.250 nan 0.000 0.460 122 R N 0.555 121.041 120.500 -0.024 0.000 2.427 122 R HA 0.134 4.474 4.340 -0.000 0.000 0.262 122 R C -0.295 175.990 176.300 -0.026 0.000 0.943 122 R CA -0.149 55.940 56.100 -0.019 0.000 1.081 122 R CB 0.198 30.488 30.300 -0.017 0.000 1.166 122 R HN 0.152 nan 8.270 nan 0.000 0.534 123 N N 0.886 119.566 118.700 -0.033 0.000 2.721 123 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 123 N C -0.253 175.229 175.510 -0.046 0.000 1.072 123 N CA 1.238 54.267 53.050 -0.036 0.000 0.710 123 N CB -1.333 37.141 38.487 -0.023 0.000 0.993 123 N HN 0.220 nan 8.380 nan 0.000 0.547 124 V N -1.412 118.465 119.914 -0.062 0.000 2.509 124 V HA 0.487 4.607 4.120 -0.000 0.000 0.284 124 V C 0.735 176.768 176.094 -0.101 0.000 1.047 124 V CA -0.732 61.525 62.300 -0.072 0.000 0.952 124 V CB 1.429 33.208 31.823 -0.074 0.000 0.988 124 V HN -0.007 nan 8.190 nan 0.000 0.469 125 K N 5.426 125.765 120.400 -0.103 0.000 2.295 125 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 125 K C -0.353 176.135 176.600 -0.187 0.000 1.011 125 K CA -0.132 56.072 56.287 -0.139 0.000 0.953 125 K CB 0.462 32.877 32.500 -0.142 0.000 0.956 125 K HN 0.682 nan 8.250 nan 0.000 0.477 126 I N 4.239 124.656 120.570 -0.254 0.000 2.406 126 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 126 I C -0.209 175.663 176.117 -0.409 0.000 0.999 126 I CA -0.577 60.492 61.300 -0.385 0.000 1.124 126 I CB 1.150 38.804 38.000 -0.577 0.000 1.289 126 I HN 0.462 nan 8.210 nan 0.000 0.441 127 I N 5.693 126.079 120.570 -0.306 0.000 2.406 127 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 127 I C -0.934 175.131 176.117 -0.087 0.000 0.999 127 I CA -0.613 60.630 61.300 -0.094 0.000 1.124 127 I CB 1.696 39.792 38.000 0.161 0.000 1.289 127 I HN 0.220 nan 8.210 nan 0.000 0.441 128 F N 3.281 123.303 119.950 0.121 0.000 2.415 128 F HA 0.507 5.034 4.527 -0.000 0.000 0.348 128 F C 0.910 176.750 175.800 0.066 0.000 1.119 128 F CA -0.921 57.082 58.000 0.004 0.000 1.069 128 F CB 1.783 40.816 39.000 0.055 0.000 1.124 128 F HN 0.386 nan 8.300 nan 0.000 0.472 129 G N 5.432 114.233 108.800 0.002 0.000 2.327 129 G HA2 0.563 4.523 3.960 -0.000 0.000 0.302 129 G HA3 0.563 4.523 3.960 -0.000 0.000 0.302 129 G C -0.743 174.201 174.900 0.074 0.000 1.113 129 G CA -0.395 44.736 45.100 0.052 0.000 0.921 129 G HN 0.383 nan 8.290 nan 0.000 0.425 130 I N 1.702 122.405 120.570 0.221 0.000 2.474 130 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 130 I C -0.383 175.910 176.117 0.293 0.000 1.005 130 I CA -1.969 59.420 61.300 0.148 0.000 1.113 130 I CB 1.597 39.670 38.000 0.122 0.000 1.289 130 I HN 0.542 nan 8.210 nan 0.000 0.436 131 W N 8.761 130.093 121.300 0.053 0.000 2.347 131 W HA 0.203 4.863 4.660 -0.000 0.000 0.333 131 W C -1.735 174.788 176.519 0.007 0.000 1.383 131 W CA -1.121 56.254 57.345 0.050 0.000 1.283 131 W CB 0.256 29.734 29.460 0.029 0.000 1.253 131 W HN 0.419 nan 8.180 nan 0.000 0.563 132 P HA -0.258 nan 4.420 nan 0.000 0.217 132 P C -1.178 175.852 177.300 -0.451 0.000 1.162 132 P CA 3.152 65.928 63.100 -0.539 0.000 0.901 132 P CB -0.848 30.122 31.700 -1.216 0.000 0.793 133 P HA -0.140 nan 4.420 nan 0.000 0.218 133 P C 1.060 178.215 177.300 -0.242 0.000 1.146 133 P CA 1.528 64.259 63.100 -0.615 0.000 0.820 133 P CB -0.400 30.486 31.700 -1.356 0.000 0.778 134 V N -6.817 113.053 119.914 -0.073 0.000 3.380 134 V HA 0.202 4.322 4.120 -0.000 0.000 0.307 134 V C 1.740 177.939 176.094 0.175 0.000 1.434 134 V CA -0.405 61.952 62.300 0.095 0.000 1.075 134 V CB -1.341 30.593 31.823 0.185 0.000 0.954 134 V HN -0.038 nan 8.190 nan 0.000 0.444 135 Y N 3.467 123.784 120.300 0.028 0.000 2.036 135 Y HA -0.243 4.307 4.550 0.000 0.000 0.273 135 Y C 2.132 178.138 175.900 0.177 0.000 1.135 135 Y CA 2.733 60.896 58.100 0.105 0.000 1.106 135 Y CB -0.689 37.783 38.460 0.020 0.000 0.976 135 Y HN 0.365 nan 8.280 nan 0.000 0.483 136 N N 0.016 118.660 118.700 -0.094 0.000 2.120 136 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 136 N C 1.680 177.134 175.510 -0.092 0.000 1.024 136 N CA 1.507 54.437 53.050 -0.199 0.000 0.852 136 N CB -0.422 38.051 38.487 -0.024 0.000 1.003 136 N HN 0.369 nan 8.380 nan 0.000 0.424 137 I N -0.112 120.459 120.570 0.003 0.000 2.454 137 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 137 I C 1.576 177.734 176.117 0.068 0.000 1.156 137 I CA 0.856 62.172 61.300 0.026 0.000 1.433 137 I CB -0.321 37.710 38.000 0.052 0.000 1.082 137 I HN 0.098 nan 8.210 nan 0.000 0.432 138 F N -0.156 119.771 119.950 -0.039 0.000 2.118 138 F HA -0.155 4.372 4.527 -0.000 0.000 0.293 138 F C 2.365 178.175 175.800 0.017 0.000 1.102 138 F CA 1.471 59.492 58.000 0.036 0.000 1.247 138 F CB -0.328 38.692 39.000 0.033 0.000 1.017 138 F HN -0.068 nan 8.300 nan 0.000 0.475 139 M N 0.656 120.182 119.600 -0.123 0.000 2.144 139 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 139 M C 2.241 178.460 176.300 -0.134 0.000 1.067 139 M CA 1.630 56.812 55.300 -0.196 0.000 1.095 139 M CB -1.146 31.243 32.600 -0.351 0.000 1.365 139 M HN 0.220 nan 8.290 nan 0.000 0.406 140 K N 0.111 120.422 120.400 -0.148 0.000 2.002 140 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 140 K C 1.707 178.165 176.600 -0.237 0.000 1.048 140 K CA 1.421 57.620 56.287 -0.146 0.000 0.930 140 K CB -0.016 32.418 32.500 -0.110 0.000 0.714 140 K HN 0.235 nan 8.250 nan 0.000 0.438 141 N N 0.035 118.546 118.700 -0.316 0.000 2.192 141 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 141 N C 1.608 176.613 175.510 -0.841 0.000 1.013 141 N CA 1.184 53.889 53.050 -0.575 0.000 0.863 141 N CB -0.385 37.703 38.487 -0.664 0.000 0.990 141 N HN 0.310 nan 8.380 nan 0.000 0.430 142 Y N 1.595 121.414 120.300 -0.802 0.000 2.163 142 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 142 Y C 2.383 178.096 175.900 -0.312 0.000 1.136 142 Y CA 1.540 59.306 58.100 -0.556 0.000 1.147 142 Y CB -0.226 38.048 38.460 -0.310 0.000 0.987 142 Y HN -0.087 nan 8.280 nan 0.000 0.509 143 K N -0.041 120.183 120.400 -0.294 0.000 2.097 143 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 143 K C 1.521 177.952 176.600 -0.281 0.000 1.050 143 K CA 1.413 57.525 56.287 -0.291 0.000 0.938 143 K CB -0.104 32.313 32.500 -0.138 0.000 0.718 143 K HN 0.381 nan 8.250 nan 0.000 0.442 144 N N -0.256 118.278 118.700 -0.276 0.000 2.459 144 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 144 N C 0.948 176.314 175.510 -0.240 0.000 1.046 144 N CA 1.308 54.221 53.050 -0.230 0.000 0.904 144 N CB 0.505 38.863 38.487 -0.215 0.000 0.964 144 N HN 0.426 nan 8.380 nan 0.000 0.444 145 G N 1.013 109.624 108.800 -0.315 0.000 2.131 145 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 145 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 145 G C 0.853 175.616 174.900 -0.228 0.000 1.000 145 G CA -0.032 44.919 45.100 -0.247 0.000 0.680 145 G HN 0.187 nan 8.290 nan 0.000 0.514 146 K N -0.400 119.764 120.400 -0.393 0.000 2.439 146 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 146 K C 1.293 177.811 176.600 -0.138 0.000 1.041 146 K CA 0.770 56.847 56.287 -0.350 0.000 0.970 146 K CB -0.158 32.018 32.500 -0.539 0.000 0.773 146 K HN 0.496 nan 8.250 nan 0.000 0.479 147 F N 0.655 120.561 119.950 -0.073 0.000 2.682 147 F HA 0.169 4.696 4.527 -0.000 0.000 0.308 147 F C 1.404 177.270 175.800 0.110 0.000 1.093 147 F CA -0.975 57.016 58.000 -0.015 0.000 1.244 147 F CB -0.124 38.877 39.000 0.002 0.000 1.052 147 F HN -0.125 nan 8.300 nan 0.000 0.573 148 D N 0.708 121.218 120.400 0.184 0.000 2.116 148 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 148 D C 1.835 178.230 176.300 0.158 0.000 0.998 148 D CA 1.313 55.397 54.000 0.141 0.000 0.836 148 D CB -0.152 40.669 40.800 0.036 0.000 0.951 148 D HN 0.163 nan 8.370 nan 0.000 0.449 149 N N 0.868 119.646 118.700 0.129 0.000 2.188 149 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 149 N C 0.936 176.553 175.510 0.177 0.000 1.018 149 N CA 0.791 53.913 53.050 0.120 0.000 0.858 149 N CB -0.186 38.350 38.487 0.082 0.000 0.989 149 N HN 0.180 nan 8.380 nan 0.000 0.426 150 D N -0.062 120.483 120.400 0.242 0.000 2.378 150 D HA 0.009 4.649 4.640 -0.000 0.000 0.227 150 D C 1.361 177.986 176.300 0.542 0.000 1.012 150 D CA 0.456 54.666 54.000 0.349 0.000 0.905 150 D CB 0.010 40.953 40.800 0.237 0.000 0.895 150 D HN 0.365 nan 8.370 nan 0.000 0.532 151 M N 0.032 119.882 119.600 0.416 0.000 2.337 151 M HA 0.196 4.676 4.480 -0.000 0.000 0.256 151 M C 0.630 177.030 176.300 0.166 0.000 1.075 151 M CA 0.032 55.533 55.300 0.334 0.000 1.024 151 M CB 0.723 33.549 32.600 0.377 0.000 1.429 151 M HN -0.061 nan 8.290 nan 0.000 0.497 152 I N 0.573 121.231 120.570 0.146 0.000 2.532 152 I HA 0.135 4.305 4.170 -0.000 0.000 0.302 152 I C -0.217 175.938 176.117 0.062 0.000 1.176 152 I CA -0.554 60.800 61.300 0.089 0.000 1.975 152 I CB -1.215 36.832 38.000 0.078 0.000 1.536 152 I HN -0.050 nan 8.210 nan 0.000 0.919 153 I N 4.225 124.818 120.570 0.038 0.000 3.017 153 I HA -0.201 3.969 4.170 -0.000 0.000 0.310 153 I C 1.413 177.541 176.117 0.018 0.000 1.220 153 I CA 0.909 62.217 61.300 0.013 0.000 1.450 153 I CB -0.157 37.834 38.000 -0.014 0.000 1.317 153 I HN 0.521 nan 8.210 nan 0.000 0.570 154 D N 5.472 125.881 120.400 0.016 0.000 2.605 154 D HA -0.237 4.403 4.640 -0.000 0.000 0.219 154 D C 0.662 176.970 176.300 0.013 0.000 1.132 154 D CA 1.602 55.612 54.000 0.017 0.000 0.968 154 D CB -0.346 40.461 40.800 0.013 0.000 1.330 154 D HN 0.512 nan 8.370 nan 0.000 0.512 155 K N 2.123 122.528 120.400 0.008 0.000 1.882 155 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 155 K C -0.146 176.459 176.600 0.008 0.000 1.100 155 K CA 0.158 56.449 56.287 0.006 0.000 1.350 155 K CB -0.845 31.656 32.500 0.002 0.000 0.997 155 K HN 0.256 nan 8.250 nan 0.000 0.251 156 D N 2.285 122.693 120.400 0.012 0.000 3.053 156 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 156 D C -0.682 175.626 176.300 0.015 0.000 1.266 156 D CA 1.386 55.394 54.000 0.015 0.000 0.637 156 D CB -0.169 40.639 40.800 0.013 0.000 0.939 156 D HN 0.450 nan 8.370 nan 0.000 0.393 157 K N 0.409 120.819 120.400 0.016 0.000 2.512 157 K HA 0.397 4.717 4.320 -0.000 0.000 0.263 157 K C -0.270 176.344 176.600 0.024 0.000 0.966 157 K CA -0.987 55.309 56.287 0.015 0.000 0.851 157 K CB 1.801 34.303 32.500 0.005 0.000 1.395 157 K HN -0.122 nan 8.250 nan 0.000 0.440 158 K N 1.177 121.595 120.400 0.029 0.000 2.090 158 K HA 0.336 4.656 4.320 -0.000 0.000 0.249 158 K C -0.573 176.046 176.600 0.031 0.000 0.995 158 K CA -0.412 55.904 56.287 0.048 0.000 0.914 158 K CB 1.029 33.563 32.500 0.056 0.000 1.057 158 K HN 0.606 nan 8.250 nan 0.000 0.462 159 M N 4.106 123.733 119.600 0.045 0.000 2.201 159 M HA 0.168 4.648 4.480 -0.000 0.000 0.345 159 M C -0.512 175.794 176.300 0.010 0.000 1.352 159 M CA -0.355 54.939 55.300 -0.011 0.000 1.218 159 M CB 0.008 32.572 32.600 -0.061 0.000 1.512 159 M HN 0.581 nan 8.290 nan 0.000 0.447 160 N N 6.118 124.806 118.700 -0.020 0.000 2.412 160 N HA 0.063 4.803 4.740 -0.000 0.000 0.279 160 N C -1.165 174.312 175.510 -0.055 0.000 1.287 160 N CA 0.362 53.404 53.050 -0.015 0.000 0.948 160 N CB -0.068 38.401 38.487 -0.031 0.000 1.255 160 N HN 0.681 nan 8.380 nan 0.000 0.485 161 I N 5.390 125.961 120.570 0.001 0.000 2.282 161 I HA 0.027 4.197 4.170 -0.000 0.000 0.290 161 I C 1.671 177.762 176.117 -0.043 0.000 1.090 161 I CA -0.489 60.786 61.300 -0.042 0.000 1.231 161 I CB 0.718 38.771 38.000 0.089 0.000 1.434 161 I HN 0.468 nan 8.210 nan 0.000 0.487 162 L N 3.847 124.983 121.223 -0.145 0.000 1.997 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 162 L C 0.832 177.632 176.870 -0.116 0.000 1.074 162 L CA 1.888 56.600 54.840 -0.212 0.000 0.763 162 L CB -0.007 41.788 42.059 -0.440 0.000 0.890 162 L HN 0.725 nan 8.230 nan 0.000 0.434 163 D N -2.717 117.651 120.400 -0.053 0.000 2.713 163 D HA 0.398 5.038 4.640 -0.000 0.000 0.306 163 D C -1.402 175.019 176.300 0.202 0.000 1.299 163 D CA -0.468 53.603 54.000 0.119 0.000 0.823 163 D CB 1.564 42.487 40.800 0.204 0.000 1.353 163 D HN -0.126 nan 8.370 nan 0.000 0.447 164 M N 1.764 121.553 119.600 0.315 0.000 2.221 164 M HA 0.392 4.872 4.480 -0.000 0.000 0.259 164 M C -1.339 175.258 176.300 0.494 0.000 1.001 164 M CA -0.365 55.206 55.300 0.453 0.000 1.009 164 M CB 2.099 34.988 32.600 0.481 0.000 1.939 164 M HN 0.135 nan 8.290 nan 0.000 0.477 165 L N 3.518 124.993 121.223 0.419 0.000 2.333 165 L HA 0.809 5.149 4.340 -0.000 0.000 0.263 165 L C -2.335 174.591 176.870 0.092 0.000 1.014 165 L CA -1.923 53.057 54.840 0.234 0.000 0.820 165 L CB 1.829 44.025 42.059 0.229 0.000 1.352 165 L HN 0.349 nan 8.230 nan 0.000 0.421 166 P HA 0.143 nan 4.420 nan 0.000 0.271 166 P C -1.277 176.165 177.300 0.236 0.000 1.216 166 P CA 0.157 63.125 63.100 -0.219 0.000 0.776 166 P CB 0.756 32.146 31.700 -0.517 0.000 0.881 167 F N 1.721 121.754 119.950 0.138 0.000 2.604 167 F HA 0.346 4.873 4.527 -0.000 0.000 0.316 167 F C -1.708 174.293 175.800 0.335 0.000 1.136 167 F CA -0.600 57.566 58.000 0.277 0.000 0.989 167 F CB 1.947 41.135 39.000 0.313 0.000 1.258 167 F HN 0.134 nan 8.300 nan 0.000 0.451 168 D N 4.325 124.580 120.400 -0.241 0.000 2.542 168 D HA 0.445 5.085 4.640 -0.000 0.000 0.252 168 D C 0.301 176.433 176.300 -0.280 0.000 1.222 168 D CA 0.030 54.054 54.000 0.040 0.000 0.895 168 D CB 2.297 43.418 40.800 0.536 0.000 1.207 168 D HN 0.741 nan 8.370 nan 0.000 0.558 169 A N 2.341 125.068 122.820 -0.154 0.000 2.121 169 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 169 A C 1.575 179.157 177.584 -0.003 0.000 1.154 169 A CA 1.249 53.267 52.037 -0.033 0.000 0.679 169 A CB -0.096 18.980 19.000 0.127 0.000 0.795 169 A HN 0.476 nan 8.150 nan 0.000 0.458 170 S N -1.461 114.169 115.700 -0.118 0.000 2.660 170 S HA 0.456 4.926 4.470 -0.000 0.000 0.227 170 S C -0.368 174.062 174.600 -0.283 0.000 0.948 170 S CA -0.442 57.638 58.200 -0.199 0.000 0.948 170 S CB -0.484 62.537 63.200 -0.299 0.000 0.779 170 S HN 0.164 nan 8.310 nan 0.000 0.487 171 F N 1.522 121.519 119.950 0.079 0.000 2.579 171 F HA 0.481 5.008 4.527 -0.000 0.000 0.325 171 F C 0.580 176.386 175.800 0.010 0.000 1.162 171 F CA -1.801 56.225 58.000 0.044 0.000 0.946 171 F CB 1.535 40.543 39.000 0.014 0.000 1.211 171 F HN -0.050 nan 8.300 nan 0.000 0.447 172 D N 0.716 121.266 120.400 0.250 0.000 2.165 172 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 172 D C 0.859 177.127 176.300 -0.054 0.000 0.983 172 D CA 1.476 55.587 54.000 0.186 0.000 0.881 172 D CB 0.233 41.238 40.800 0.341 0.000 1.028 172 D HN 0.536 nan 8.370 nan 0.000 0.457 173 T N -2.040 112.494 114.554 -0.034 0.000 2.937 173 T HA 0.587 4.937 4.350 -0.000 0.000 0.283 173 T C 1.046 175.657 174.700 -0.149 0.000 1.012 173 T CA -0.434 61.582 62.100 -0.141 0.000 0.997 173 T CB 1.876 70.702 68.868 -0.070 0.000 1.136 173 T HN 0.002 nan 8.240 nan 0.000 0.551 174 A N 0.551 123.263 122.820 -0.181 0.000 2.121 174 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 174 A C 1.905 179.384 177.584 -0.175 0.000 1.154 174 A CA 1.244 53.150 52.037 -0.219 0.000 0.679 174 A CB -1.244 17.641 19.000 -0.191 0.000 0.795 174 A HN 0.948 nan 8.150 nan 0.000 0.458 175 N N -1.438 117.199 118.700 -0.106 0.000 2.353 175 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 175 N C -0.054 175.428 175.510 -0.046 0.000 1.098 175 N CA 0.426 53.433 53.050 -0.071 0.000 0.872 175 N CB 0.014 38.479 38.487 -0.036 0.000 0.970 175 N HN 0.230 nan 8.380 nan 0.000 0.467 176 D N 1.257 121.637 120.400 -0.034 0.000 2.347 176 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 176 D C 0.620 176.932 176.300 0.019 0.000 0.985 176 D CA 0.131 54.164 54.000 0.055 0.000 0.879 176 D CB 0.580 41.481 40.800 0.168 0.000 0.919 176 D HN 0.391 nan 8.370 nan 0.000 0.526 177 I N 3.788 124.228 120.570 -0.216 0.000 2.471 177 I HA -0.069 4.101 4.170 -0.000 0.000 0.294 177 I C 0.621 176.654 176.117 -0.141 0.000 1.123 177 I CA -0.429 60.622 61.300 -0.415 0.000 1.336 177 I CB -0.019 37.666 38.000 -0.526 0.000 1.430 177 I HN -0.055 nan 8.210 nan 0.000 0.533 178 D N 6.684 127.078 120.400 -0.011 0.000 2.372 178 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 178 D C 0.535 176.832 176.300 -0.006 0.000 1.297 178 D CA -0.383 53.630 54.000 0.022 0.000 0.958 178 D CB 0.643 41.490 40.800 0.078 0.000 1.114 178 D HN 0.468 nan 8.370 nan 0.000 0.496 179 E N -0.156 120.045 120.200 0.001 0.000 2.153 179 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 179 E C 1.674 178.266 176.600 -0.014 0.000 0.988 179 E CA 0.959 57.355 56.400 -0.007 0.000 0.811 179 E CB -0.090 29.609 29.700 -0.002 0.000 0.746 179 E HN 0.556 nan 8.360 nan 0.000 0.466 180 E N 0.839 121.033 120.200 -0.011 0.000 2.000 180 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 180 E C 2.093 178.640 176.600 -0.088 0.000 1.011 180 E CA 2.713 59.093 56.400 -0.033 0.000 0.836 180 E CB -0.388 29.303 29.700 -0.016 0.000 0.778 180 E HN 0.257 nan 8.360 nan 0.000 0.462 181 T N -1.019 113.459 114.554 -0.127 0.000 2.849 181 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 181 T C 1.862 176.485 174.700 -0.128 0.000 1.066 181 T CA 1.502 63.397 62.100 -0.342 0.000 1.130 181 T CB -0.342 68.322 68.868 -0.341 0.000 0.864 181 T HN 0.174 nan 8.240 nan 0.000 0.481 182 K N 1.249 121.626 120.400 -0.039 0.000 2.103 182 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 182 K C 1.961 178.569 176.600 0.013 0.000 1.048 182 K CA 1.545 57.838 56.287 0.010 0.000 0.930 182 K CB -0.065 32.430 32.500 -0.008 0.000 0.716 182 K HN 0.362 nan 8.250 nan 0.000 0.444 183 N N 0.464 119.153 118.700 -0.018 0.000 2.439 183 N HA -0.099 4.641 4.740 -0.000 0.000 0.176 183 N C -0.023 175.473 175.510 -0.023 0.000 1.029 183 N CA 0.100 53.142 53.050 -0.013 0.000 0.886 183 N CB -0.454 38.023 38.487 -0.017 0.000 1.057 183 N HN 0.150 nan 8.380 nan 0.000 0.437 184 N N 3.046 121.699 118.700 -0.078 0.000 1.916 184 N HA -0.183 4.557 4.740 -0.000 0.000 0.307 184 N C 1.179 176.682 175.510 -0.013 0.000 1.322 184 N CA 0.227 53.217 53.050 -0.099 0.000 0.808 184 N CB 0.556 38.866 38.487 -0.295 0.000 1.056 184 N HN 0.131 nan 8.380 nan 0.000 0.499 185 K N 3.077 123.474 120.400 -0.006 0.000 2.067 185 K HA -0.401 3.919 4.320 -0.000 0.000 0.226 185 K C 1.301 177.923 176.600 0.038 0.000 1.046 185 K CA 1.867 58.161 56.287 0.013 0.000 0.967 185 K CB -0.020 32.482 32.500 0.003 0.000 0.749 185 K HN 0.522 nan 8.250 nan 0.000 0.456 186 R N -0.395 120.139 120.500 0.056 0.000 2.062 186 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 186 R C 2.403 178.743 176.300 0.066 0.000 1.136 186 R CA 1.691 57.823 56.100 0.054 0.000 0.948 186 R CB -1.399 28.911 30.300 0.017 0.000 0.845 186 R HN 0.410 nan 8.270 nan 0.000 0.430 187 Y N 2.069 122.274 120.300 -0.158 0.000 2.219 187 Y HA -0.281 4.269 4.550 -0.000 0.000 0.283 187 Y C 1.973 177.813 175.900 -0.100 0.000 1.191 187 Y CA 1.188 59.163 58.100 -0.208 0.000 1.199 187 Y CB -1.135 37.236 38.460 -0.148 0.000 0.972 187 Y HN 0.320 nan 8.280 nan 0.000 0.527 188 N N 0.258 119.025 118.700 0.112 0.000 2.064 188 N HA -0.275 4.465 4.740 -0.000 0.000 0.200 188 N C 1.430 176.968 175.510 0.046 0.000 1.028 188 N CA 1.928 55.020 53.050 0.070 0.000 0.880 188 N CB -0.518 37.998 38.487 0.049 0.000 1.062 188 N HN 0.468 nan 8.380 nan 0.000 0.454 189 M N 0.340 119.957 119.600 0.029 0.000 2.686 189 M HA 0.300 4.780 4.480 -0.000 0.000 0.216 189 M C -0.792 175.519 176.300 0.018 0.000 1.221 189 M CA 0.617 55.936 55.300 0.031 0.000 0.992 189 M CB -0.097 32.527 32.600 0.040 0.000 1.739 189 M HN 0.015 nan 8.290 nan 0.000 0.461 190 L N 1.579 122.790 121.223 -0.018 0.000 2.409 190 L HA 0.604 4.944 4.340 -0.000 0.000 0.262 190 L C -0.840 176.074 176.870 0.073 0.000 0.992 190 L CA -0.778 54.023 54.840 -0.065 0.000 0.817 190 L CB 2.562 44.439 42.059 -0.303 0.000 1.350 190 L HN 0.392 nan 8.230 nan 0.000 0.411 191 Q N 0.890 120.774 119.800 0.141 0.000 2.511 191 Q HA 0.487 4.827 4.340 -0.000 0.000 0.289 191 Q C -0.981 175.109 176.000 0.149 0.000 1.021 191 Q CA -0.932 54.993 55.803 0.203 0.000 0.785 191 Q CB 1.905 30.686 28.738 0.072 0.000 1.472 191 Q HN 0.546 nan 8.270 nan 0.000 0.411 192 N N 0.021 118.700 118.700 -0.036 0.000 2.756 192 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 192 N C -0.879 174.609 175.510 -0.036 0.000 1.062 192 N CA 1.466 54.456 53.050 -0.100 0.000 0.696 192 N CB -1.806 36.659 38.487 -0.037 0.000 0.946 192 N HN 0.804 nan 8.380 nan 0.000 0.548 193 Y N -1.989 118.264 120.300 -0.078 0.000 2.636 193 Y HA 0.344 4.894 4.550 0.000 0.000 0.260 193 Y C 1.033 176.890 175.900 -0.071 0.000 1.177 193 Y CA -0.362 57.706 58.100 -0.052 0.000 1.209 193 Y CB -0.380 38.009 38.460 -0.118 0.000 1.166 193 Y HN 0.101 nan 8.280 nan 0.000 0.531 194 T N -2.391 111.979 114.554 -0.307 0.000 2.899 194 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 194 T C 1.269 175.883 174.700 -0.144 0.000 1.004 194 T CA -0.552 61.416 62.100 -0.219 0.000 1.043 194 T CB 1.299 70.003 68.868 -0.274 0.000 1.013 194 T HN 0.327 nan 8.240 nan 0.000 0.518 195 I N 0.540 121.035 120.570 -0.125 0.000 2.145 195 I HA -0.210 3.960 4.170 -0.000 0.000 0.244 195 I C 2.831 179.005 176.117 0.096 0.000 1.075 195 I CA 2.004 63.376 61.300 0.120 0.000 1.332 195 I CB -0.392 37.764 38.000 0.260 0.000 1.033 195 I HN 0.881 nan 8.210 nan 0.000 0.410 196 E N 0.709 120.723 120.200 -0.310 0.000 2.152 196 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 196 E C 1.551 177.999 176.600 -0.253 0.000 0.983 196 E CA 1.001 57.109 56.400 -0.486 0.000 0.818 196 E CB 0.108 29.259 29.700 -0.914 0.000 0.758 196 E HN 0.421 nan 8.360 nan 0.000 0.467 197 D N 0.226 120.514 120.400 -0.186 0.000 2.178 197 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 197 D C 2.106 178.368 176.300 -0.063 0.000 0.974 197 D CA 1.425 55.345 54.000 -0.133 0.000 0.841 197 D CB 0.095 40.802 40.800 -0.155 0.000 0.953 197 D HN 0.294 nan 8.370 nan 0.000 0.478 198 V N -0.673 119.264 119.914 0.038 0.000 2.453 198 V HA 0.009 4.129 4.120 -0.000 0.000 0.247 198 V C 2.336 178.346 176.094 -0.140 0.000 1.048 198 V CA 1.446 63.799 62.300 0.089 0.000 1.049 198 V CB -0.820 31.244 31.823 0.402 0.000 0.672 198 V HN 0.080 nan 8.190 nan 0.000 0.457 199 A N 1.471 124.087 122.820 -0.341 0.000 1.865 199 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 199 A C 2.082 179.425 177.584 -0.402 0.000 1.191 199 A CA 2.605 54.124 52.037 -0.863 0.000 0.623 199 A CB -1.313 17.111 19.000 -0.959 0.000 0.826 199 A HN 0.731 nan 8.150 nan 0.000 0.444 200 N N -0.306 118.254 118.700 -0.235 0.000 2.104 200 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 200 N C 1.794 177.258 175.510 -0.076 0.000 1.024 200 N CA 1.043 54.030 53.050 -0.106 0.000 0.853 200 N CB -0.187 38.244 38.487 -0.094 0.000 1.008 200 N HN 0.384 nan 8.380 nan 0.000 0.424 201 L N 1.868 123.038 121.223 -0.089 0.000 1.970 201 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 201 L C 1.976 178.804 176.870 -0.070 0.000 1.071 201 L CA 1.749 56.549 54.840 -0.066 0.000 0.751 201 L CB -0.876 41.170 42.059 -0.021 0.000 0.889 201 L HN 0.238 nan 8.230 nan 0.000 0.432 202 I N -0.544 120.002 120.570 -0.040 0.000 2.264 202 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 202 I C 2.516 178.666 176.117 0.056 0.000 1.111 202 I CA 1.496 62.836 61.300 0.066 0.000 1.382 202 I CB -0.513 37.490 38.000 0.006 0.000 1.060 202 I HN 0.451 nan 8.210 nan 0.000 0.418 203 H N 0.708 119.703 119.070 -0.124 0.000 2.462 203 H HA -0.163 4.393 4.556 -0.000 0.000 0.292 203 H C 2.175 177.441 175.328 -0.105 0.000 1.049 203 H CA 1.726 57.709 56.048 -0.109 0.000 1.334 203 H CB 0.078 29.748 29.762 -0.154 0.000 1.404 203 H HN 0.364 nan 8.280 nan 0.000 0.544 204 Q N 0.197 119.858 119.800 -0.232 0.000 2.123 204 Q HA -0.062 4.278 4.340 -0.000 0.000 0.196 204 Q C 1.823 177.640 176.000 -0.305 0.000 0.958 204 Q CA 0.896 56.525 55.803 -0.289 0.000 0.841 204 Q CB 0.189 28.818 28.738 -0.182 0.000 0.915 204 Q HN 0.401 nan 8.270 nan 0.000 0.455 205 K N -0.720 119.454 120.400 -0.375 0.000 2.031 205 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 205 K C 1.244 177.400 176.600 -0.741 0.000 1.049 205 K CA 1.382 57.271 56.287 -0.662 0.000 0.939 205 K CB 0.164 32.037 32.500 -1.045 0.000 0.717 205 K HN 0.298 nan 8.250 nan 0.000 0.438 206 Y N -0.879 119.389 120.300 -0.053 0.000 2.430 206 Y HA 0.272 4.822 4.550 -0.000 0.000 0.254 206 Y C 1.056 176.931 175.900 -0.041 0.000 1.088 206 Y CA 0.004 58.083 58.100 -0.034 0.000 1.267 206 Y CB 0.806 39.262 38.460 -0.007 0.000 1.204 206 Y HN 0.203 nan 8.280 nan 0.000 0.515 207 G N 1.021 109.836 108.800 0.025 0.000 2.584 207 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.229 207 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.229 207 G C -0.750 174.270 174.900 0.200 0.000 1.320 207 G CA -0.929 44.186 45.100 0.026 0.000 0.891 207 G HN -0.011 nan 8.290 nan 0.000 0.573 208 K N 0.596 121.116 120.400 0.200 0.000 2.527 208 K HA 0.308 4.628 4.320 -0.000 0.000 0.278 208 K C 0.998 177.658 176.600 0.100 0.000 0.981 208 K CA 1.033 57.404 56.287 0.141 0.000 1.009 208 K CB -0.014 32.542 32.500 0.092 0.000 0.895 208 K HN 1.025 nan 8.250 nan 0.000 0.493 209 I N -1.444 119.176 120.570 0.083 0.000 3.294 209 I HA 0.406 4.576 4.170 -0.000 0.000 0.311 209 I C 0.370 176.521 176.117 0.056 0.000 1.111 209 I CA -0.914 60.431 61.300 0.076 0.000 0.976 209 I CB 2.170 40.236 38.000 0.110 0.000 1.260 209 I HN 0.522 nan 8.210 nan 0.000 0.474 210 N N 1.319 120.044 118.700 0.042 0.000 2.116 210 N HA 0.296 5.035 4.740 -0.000 0.000 0.230 210 N C -0.776 174.741 175.510 0.011 0.000 1.326 210 N CA -0.134 52.930 53.050 0.023 0.000 0.867 210 N CB 1.157 39.650 38.487 0.009 0.000 1.174 210 N HN 0.649 nan 8.380 nan 0.000 0.506 211 M N 1.507 121.118 119.600 0.019 0.000 2.271 211 M HA 0.377 4.857 4.480 -0.000 0.000 0.285 211 M C -1.969 174.338 176.300 0.011 0.000 1.059 211 M CA -0.638 54.659 55.300 -0.005 0.000 0.940 211 M CB 3.056 35.639 32.600 -0.030 0.000 1.636 211 M HN -0.034 nan 8.290 nan 0.000 0.460 212 L N 4.207 125.422 121.223 -0.012 0.000 2.362 212 L HA 0.879 5.219 4.340 -0.000 0.000 0.271 212 L C -1.487 175.333 176.870 -0.084 0.000 1.002 212 L CA -0.601 54.219 54.840 -0.034 0.000 0.818 212 L CB 2.210 44.250 42.059 -0.032 0.000 1.298 212 L HN 0.510 nan 8.230 nan 0.000 0.420 213 V N 3.957 123.779 119.914 -0.154 0.000 2.638 213 V HA 0.375 4.494 4.120 -0.000 0.000 0.306 213 V C -0.923 175.067 176.094 -0.173 0.000 1.052 213 V CA -0.640 61.572 62.300 -0.147 0.000 0.885 213 V CB 1.599 33.325 31.823 -0.162 0.000 0.999 213 V HN 0.757 nan 8.190 nan 0.000 0.424 214 H N 3.427 122.392 119.070 -0.174 0.000 2.643 214 H HA 0.392 4.948 4.556 -0.000 0.000 0.259 214 H C -0.391 174.872 175.328 -0.109 0.000 1.298 214 H CA 0.002 55.959 56.048 -0.152 0.000 1.301 214 H CB 1.403 31.103 29.762 -0.104 0.000 1.422 214 H HN 0.601 nan 8.280 nan 0.000 0.521 215 S N 6.579 122.153 115.700 -0.211 0.000 2.460 215 S HA 0.331 4.801 4.470 -0.000 0.000 0.211 215 S C -0.881 173.621 174.600 -0.164 0.000 1.312 215 S CA -0.715 57.420 58.200 -0.108 0.000 1.256 215 S CB -1.131 62.033 63.200 -0.059 0.000 1.086 215 S HN 0.586 nan 8.310 nan 0.000 0.507 216 L N 0.007 121.086 121.223 -0.239 0.000 2.472 216 L HA 1.090 5.430 4.340 -0.000 0.000 0.260 216 L C -0.826 175.977 176.870 -0.112 0.000 0.963 216 L CA -0.837 53.874 54.840 -0.216 0.000 0.829 216 L CB 1.364 43.243 42.059 -0.301 0.000 1.348 216 L HN 0.140 nan 8.230 nan 0.000 0.408 217 A N 1.980 124.734 122.820 -0.109 0.000 2.610 217 A HA 0.898 5.218 4.320 -0.000 0.000 0.291 217 A C -1.568 175.924 177.584 -0.153 0.000 1.086 217 A CA -0.423 51.567 52.037 -0.078 0.000 0.677 217 A CB 1.821 20.813 19.000 -0.014 0.000 1.278 217 A HN 1.035 nan 8.150 nan 0.000 0.414 218 N N -1.251 117.361 118.700 -0.148 0.000 3.270 218 N HA 0.525 5.264 4.740 -0.000 0.000 0.227 218 N C -1.298 174.119 175.510 -0.155 0.000 1.071 218 N CA 0.563 53.503 53.050 -0.184 0.000 1.073 218 N CB 1.609 39.938 38.487 -0.263 0.000 1.633 218 N HN 1.445 nan 8.380 nan 0.000 0.664 219 A N 3.320 126.044 122.820 -0.160 0.000 2.483 219 A HA 0.356 4.676 4.320 -0.000 0.000 0.308 219 A C 0.776 178.289 177.584 -0.119 0.000 1.291 219 A CA -0.573 51.374 52.037 -0.149 0.000 0.774 219 A CB 0.411 19.287 19.000 -0.205 0.000 1.134 219 A HN 0.756 nan 8.150 nan 0.000 0.471 220 K N 0.704 121.054 120.400 -0.083 0.000 2.293 220 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 220 K C 0.489 177.062 176.600 -0.046 0.000 1.045 220 K CA 1.828 58.084 56.287 -0.052 0.000 0.933 220 K CB 0.186 32.671 32.500 -0.026 0.000 0.736 220 K HN 0.782 nan 8.250 nan 0.000 0.463 221 E N 0.011 120.179 120.200 -0.054 0.000 2.651 221 E HA 0.011 4.361 4.350 -0.000 0.000 0.208 221 E C 0.851 177.407 176.600 -0.074 0.000 0.997 221 E CA -0.176 56.197 56.400 -0.044 0.000 1.020 221 E CB 0.822 30.511 29.700 -0.017 0.000 1.052 221 E HN -0.023 nan 8.360 nan 0.000 0.465 222 V N 1.036 120.878 119.914 -0.119 0.000 2.511 222 V HA -0.380 3.740 4.120 -0.000 0.000 0.257 222 V C 1.819 177.824 176.094 -0.149 0.000 1.088 222 V CA 2.143 64.333 62.300 -0.183 0.000 1.098 222 V CB -0.094 31.583 31.823 -0.243 0.000 0.674 222 V HN 0.417 nan 8.190 nan 0.000 0.470 223 Q N -0.638 119.106 119.800 -0.095 0.000 2.297 223 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 223 Q C 0.776 176.754 176.000 -0.037 0.000 0.962 223 Q CA 0.709 56.475 55.803 -0.061 0.000 0.879 223 Q CB 0.078 28.796 28.738 -0.033 0.000 0.947 223 Q HN 0.617 nan 8.270 nan 0.000 0.462 224 K N 1.913 122.293 120.400 -0.033 0.000 2.118 224 K HA 0.085 4.404 4.320 -0.000 0.000 0.264 224 K C -0.560 176.033 176.600 -0.012 0.000 1.000 224 K CA -0.577 55.702 56.287 -0.014 0.000 0.929 224 K CB 0.660 33.155 32.500 -0.008 0.000 1.021 224 K HN 0.009 nan 8.250 nan 0.000 0.463 225 D N 0.855 121.257 120.400 0.004 0.000 2.312 225 D HA 0.026 4.666 4.640 -0.000 0.000 0.248 225 D C 1.135 177.448 176.300 0.022 0.000 1.086 225 D CA -0.533 53.477 54.000 0.016 0.000 0.948 225 D CB 0.663 41.479 40.800 0.027 0.000 1.162 225 D HN 0.354 nan 8.370 nan 0.000 0.446 226 L N 0.097 121.343 121.223 0.039 0.000 2.030 226 L HA -0.261 4.079 4.340 -0.000 0.000 0.222 226 L C 2.370 179.253 176.870 0.021 0.000 1.082 226 L CA 1.406 56.278 54.840 0.052 0.000 0.785 226 L CB -0.331 41.770 42.059 0.069 0.000 0.895 226 L HN 0.549 nan 8.230 nan 0.000 0.439 227 L N -0.523 120.708 121.223 0.012 0.000 2.261 227 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 227 L C 1.125 177.990 176.870 -0.009 0.000 1.114 227 L CA 1.579 56.417 54.840 -0.004 0.000 0.777 227 L CB -0.286 41.774 42.059 0.002 0.000 0.910 227 L HN 0.480 nan 8.230 nan 0.000 0.440 228 N N -1.870 116.829 118.700 -0.002 0.000 2.204 228 N HA 0.059 4.799 4.740 -0.000 0.000 0.219 228 N C -0.353 175.156 175.510 -0.003 0.000 1.151 228 N CA -0.262 52.786 53.050 -0.004 0.000 0.867 228 N CB 0.730 39.217 38.487 0.000 0.000 1.043 228 N HN 0.037 nan 8.380 nan 0.000 0.516 229 T N 0.932 115.486 114.554 0.001 0.000 2.806 229 T HA 0.199 4.549 4.350 -0.000 0.000 0.290 229 T C 0.664 175.362 174.700 -0.002 0.000 0.966 229 T CA -0.573 61.536 62.100 0.016 0.000 1.060 229 T CB 1.172 70.078 68.868 0.062 0.000 0.927 229 T HN 0.142 nan 8.240 nan 0.000 0.485 230 S N 3.199 118.905 115.700 0.010 0.000 2.617 230 S HA 0.267 4.737 4.470 -0.000 0.000 0.259 230 S C 1.368 175.973 174.600 0.008 0.000 1.301 230 S CA -0.828 57.371 58.200 -0.001 0.000 0.984 230 S CB 0.976 64.180 63.200 0.007 0.000 0.954 230 S HN 0.762 nan 8.310 nan 0.000 0.572 231 R N 0.670 121.165 120.500 -0.008 0.000 2.073 231 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 231 R C 2.366 178.706 176.300 0.067 0.000 1.120 231 R CA 1.299 57.402 56.100 0.005 0.000 0.967 231 R CB -0.348 29.943 30.300 -0.015 0.000 0.862 231 R HN 0.826 nan 8.270 nan 0.000 0.436 232 K N -0.274 120.151 120.400 0.043 0.000 2.009 232 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 232 K C 1.929 178.563 176.600 0.056 0.000 1.049 232 K CA 1.871 58.184 56.287 0.043 0.000 0.929 232 K CB -0.499 32.016 32.500 0.025 0.000 0.714 232 K HN 0.307 nan 8.250 nan 0.000 0.440 233 G N 0.159 108.992 108.800 0.055 0.000 2.440 233 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 233 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 233 G C 1.438 176.388 174.900 0.083 0.000 1.154 233 G CA 1.134 46.265 45.100 0.051 0.000 0.767 233 G HN 0.503 nan 8.290 nan 0.000 0.552 234 Y N 1.046 121.330 120.300 -0.027 0.000 2.109 234 Y HA 0.020 4.570 4.550 -0.000 0.000 0.285 234 Y C 2.704 178.593 175.900 -0.018 0.000 1.131 234 Y CA 1.409 59.493 58.100 -0.025 0.000 1.121 234 Y CB -0.311 38.138 38.460 -0.018 0.000 0.987 234 Y HN 0.066 nan 8.280 nan 0.000 0.495 235 L N 0.130 121.497 121.223 0.240 0.000 2.127 235 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 235 L C 2.218 179.095 176.870 0.011 0.000 1.089 235 L CA 1.636 56.542 54.840 0.109 0.000 0.757 235 L CB -0.694 41.439 42.059 0.123 0.000 0.899 235 L HN 0.380 nan 8.230 nan 0.000 0.434 236 D N 0.228 120.636 120.400 0.012 0.000 2.144 236 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 236 D C 2.137 178.408 176.300 -0.048 0.000 0.978 236 D CA 1.323 55.314 54.000 -0.015 0.000 0.833 236 D CB 0.384 41.179 40.800 -0.009 0.000 0.961 236 D HN 0.294 nan 8.370 nan 0.000 0.470 237 A N 0.543 123.316 122.820 -0.078 0.000 1.877 237 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 237 A C 2.383 179.894 177.584 -0.123 0.000 1.186 237 A CA 0.932 52.895 52.037 -0.124 0.000 0.620 237 A CB -0.792 18.101 19.000 -0.179 0.000 0.822 237 A HN 0.258 nan 8.150 nan 0.000 0.443 238 L N -0.739 120.388 121.223 -0.159 0.000 2.093 238 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 238 L C 2.883 179.756 176.870 0.004 0.000 1.085 238 L CA 1.741 56.515 54.840 -0.109 0.000 0.755 238 L CB -0.352 41.619 42.059 -0.146 0.000 0.904 238 L HN 0.422 nan 8.230 nan 0.000 0.435 239 S N -0.861 114.848 115.700 0.015 0.000 2.356 239 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 239 S C 2.105 176.757 174.600 0.086 0.000 1.032 239 S CA 1.511 59.758 58.200 0.078 0.000 1.005 239 S CB 0.003 63.221 63.200 0.029 0.000 0.867 239 S HN 0.213 nan 8.310 nan 0.000 0.449 240 K N 0.742 121.151 120.400 0.015 0.000 2.062 240 K HA 0.190 4.510 4.320 -0.000 0.000 0.205 240 K C 2.134 178.755 176.600 0.034 0.000 1.051 240 K CA 1.463 57.746 56.287 -0.005 0.000 0.941 240 K CB -0.138 32.316 32.500 -0.078 0.000 0.719 240 K HN 0.259 nan 8.250 nan 0.000 0.440 241 S N -0.851 114.860 115.700 0.019 0.000 2.517 241 S HA 0.142 4.612 4.470 -0.000 0.000 0.214 241 S C 1.375 176.014 174.600 0.066 0.000 0.991 241 S CA 0.185 58.418 58.200 0.055 0.000 0.906 241 S CB 0.512 63.709 63.200 -0.004 0.000 0.789 241 S HN 0.086 nan 8.310 nan 0.000 0.513 242 S N -0.238 115.487 115.700 0.041 0.000 3.249 242 S HA 0.218 4.688 4.470 -0.000 0.000 0.237 242 S C 1.338 175.946 174.600 0.014 0.000 1.007 242 S CA -0.310 57.894 58.200 0.007 0.000 0.811 242 S CB -0.590 62.613 63.200 0.005 0.000 0.832 242 S HN 0.473 nan 8.310 nan 0.000 0.573 243 Y N 3.884 124.183 120.300 -0.002 0.000 2.207 243 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 243 Y C 2.576 178.510 175.900 0.057 0.000 1.156 243 Y CA 1.705 59.819 58.100 0.022 0.000 1.182 243 Y CB -0.695 37.785 38.460 0.032 0.000 0.979 243 Y HN 0.393 nan 8.280 nan 0.000 0.521 244 S N 0.335 116.038 115.700 0.006 0.000 2.372 244 S HA -0.326 4.144 4.470 -0.000 0.000 0.227 244 S C 2.050 176.642 174.600 -0.012 0.000 1.044 244 S CA 1.620 59.860 58.200 0.066 0.000 1.050 244 S CB -1.456 61.916 63.200 0.286 0.000 0.901 244 S HN 0.541 nan 8.310 nan 0.000 0.447 245 L N 1.473 122.589 121.223 -0.179 0.000 2.051 245 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 245 L C 2.264 178.999 176.870 -0.226 0.000 1.076 245 L CA 1.795 56.391 54.840 -0.408 0.000 0.758 245 L CB -0.575 41.083 42.059 -0.669 0.000 0.890 245 L HN 0.439 nan 8.230 nan 0.000 0.433 246 I N -1.136 119.250 120.570 -0.307 0.000 2.163 246 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 246 I C 2.720 178.657 176.117 -0.299 0.000 1.081 246 I CA 1.500 62.620 61.300 -0.300 0.000 1.353 246 I CB -0.617 37.160 38.000 -0.372 0.000 1.054 246 I HN 0.417 nan 8.210 nan 0.000 0.407 247 S N 1.064 116.469 115.700 -0.491 0.000 2.374 247 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 247 S C 2.144 176.827 174.600 0.139 0.000 1.037 247 S CA 1.491 59.591 58.200 -0.166 0.000 1.024 247 S CB -0.447 62.726 63.200 -0.045 0.000 0.861 247 S HN 0.407 nan 8.310 nan 0.000 0.456 248 L N 0.607 121.928 121.223 0.163 0.000 2.017 248 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 248 L C 2.580 179.587 176.870 0.229 0.000 1.073 248 L CA 1.947 56.959 54.840 0.287 0.000 0.745 248 L CB -0.650 41.530 42.059 0.201 0.000 0.894 248 L HN 0.484 nan 8.230 nan 0.000 0.432 249 C N -0.287 119.057 119.300 0.073 0.000 2.425 249 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 249 C C 2.789 177.786 174.990 0.012 0.000 1.280 249 C CA 1.107 60.150 59.018 0.041 0.000 1.744 249 C CB -0.794 26.940 27.740 -0.010 0.000 1.989 249 C HN 0.497 nan 8.230 nan 0.000 0.491 250 K N -0.353 120.012 120.400 -0.058 0.000 2.026 250 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 250 K C 1.764 178.231 176.600 -0.222 0.000 1.048 250 K CA 1.835 58.001 56.287 -0.203 0.000 0.929 250 K CB -0.278 31.993 32.500 -0.382 0.000 0.713 250 K HN 0.535 nan 8.250 nan 0.000 0.439 251 Y N -0.817 119.541 120.300 0.095 0.000 2.365 251 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 251 Y C 1.853 177.747 175.900 -0.011 0.000 1.119 251 Y CA 0.731 58.862 58.100 0.051 0.000 1.203 251 Y CB -0.167 38.355 38.460 0.102 0.000 1.026 251 Y HN 0.010 nan 8.280 nan 0.000 0.549 252 F N -1.926 118.076 119.950 0.086 0.000 2.512 252 F HA -0.079 4.448 4.527 0.000 0.000 0.296 252 F C 2.328 178.073 175.800 -0.091 0.000 1.110 252 F CA 0.428 58.429 58.000 0.002 0.000 1.446 252 F CB -0.314 38.712 39.000 0.045 0.000 1.092 252 F HN -0.174 nan 8.300 nan 0.000 0.554 253 V N 0.873 120.791 119.914 0.006 0.000 2.324 253 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 253 V C 1.698 177.638 176.094 -0.257 0.000 1.060 253 V CA 2.605 64.784 62.300 -0.201 0.000 1.042 253 V CB -0.550 30.994 31.823 -0.465 0.000 0.650 253 V HN 0.403 nan 8.190 nan 0.000 0.450 254 N N 0.268 118.825 118.700 -0.237 0.000 2.137 254 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 254 N C 1.439 176.789 175.510 -0.267 0.000 1.017 254 N CA 1.881 54.792 53.050 -0.232 0.000 0.859 254 N CB -0.312 38.061 38.487 -0.190 0.000 1.002 254 N HN 0.778 nan 8.380 nan 0.000 0.428 255 I N -2.313 118.084 120.570 -0.288 0.000 3.884 255 I HA 0.264 4.434 4.170 -0.000 0.000 0.330 255 I C -0.503 175.553 176.117 -0.102 0.000 1.451 255 I CA -0.163 60.947 61.300 -0.317 0.000 1.165 255 I CB 0.058 37.796 38.000 -0.437 0.000 1.097 255 I HN -0.070 nan 8.210 nan 0.000 0.404 256 M N 1.861 121.416 119.600 -0.076 0.000 2.268 256 M HA 0.445 4.925 4.480 -0.000 0.000 0.344 256 M C -0.058 176.232 176.300 -0.017 0.000 1.106 256 M CA -0.490 54.800 55.300 -0.017 0.000 1.010 256 M CB 1.885 34.480 32.600 -0.009 0.000 1.649 256 M HN 0.087 nan 8.290 nan 0.000 0.443 257 K N 2.160 122.566 120.400 0.009 0.000 2.286 257 K HA 0.191 4.511 4.320 -0.000 0.000 0.256 257 K C -2.390 174.217 176.600 0.011 0.000 0.999 257 K CA -1.220 55.075 56.287 0.013 0.000 0.908 257 K CB -0.404 32.107 32.500 0.018 0.000 0.981 257 K HN 0.291 nan 8.250 nan 0.000 0.500 258 P HA -0.052 nan 4.420 nan 0.000 0.266 258 P C -0.940 176.371 177.300 0.019 0.000 1.195 258 P CA 0.441 63.557 63.100 0.026 0.000 0.768 258 P CB 0.431 32.148 31.700 0.027 0.000 0.838 259 Q N -1.187 118.627 119.800 0.023 0.000 2.502 259 Q HA -0.181 4.159 4.340 -0.000 0.000 0.273 259 Q C 0.318 176.318 176.000 -0.001 0.000 1.127 259 Q CA 0.558 56.367 55.803 0.011 0.000 0.952 259 Q CB -2.418 26.322 28.738 0.004 0.000 1.333 259 Q HN 0.681 nan 8.270 nan 0.000 0.494 260 S N -0.802 114.899 115.700 0.002 0.000 2.634 260 S HA 0.524 4.994 4.470 -0.000 0.000 0.254 260 S C 0.256 174.846 174.600 -0.017 0.000 1.299 260 S CA 0.130 58.327 58.200 -0.006 0.000 0.974 260 S CB 2.000 65.201 63.200 0.003 0.000 1.001 260 S HN 0.380 nan 8.310 nan 0.000 0.584 261 S N -0.404 115.281 115.700 -0.025 0.000 2.575 261 S HA 0.653 5.123 4.470 -0.000 0.000 0.278 261 S C -1.102 173.474 174.600 -0.040 0.000 1.139 261 S CA -0.895 57.280 58.200 -0.043 0.000 0.954 261 S CB 0.206 63.364 63.200 -0.071 0.000 1.054 261 S HN 0.649 nan 8.310 nan 0.000 0.483 262 I N 5.177 125.722 120.570 -0.042 0.000 2.646 262 I HA 0.679 4.849 4.170 -0.000 0.000 0.299 262 I C -0.469 175.616 176.117 -0.053 0.000 1.036 262 I CA -1.113 60.161 61.300 -0.043 0.000 1.074 262 I CB 1.950 39.931 38.000 -0.033 0.000 1.258 262 I HN 0.725 nan 8.210 nan 0.000 0.430 263 I N 1.385 121.923 120.570 -0.053 0.000 2.994 263 I HA 0.814 4.984 4.170 -0.000 0.000 0.306 263 I C -0.637 175.458 176.117 -0.036 0.000 1.195 263 I CA -0.273 60.994 61.300 -0.055 0.000 1.001 263 I CB 2.481 40.443 38.000 -0.063 0.000 1.244 263 I HN 0.645 nan 8.210 nan 0.000 0.437 264 S N 4.191 119.868 115.700 -0.038 0.000 2.732 264 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 264 S C -1.224 173.361 174.600 -0.025 0.000 1.159 264 S CA -0.945 57.257 58.200 0.004 0.000 0.847 264 S CB 1.849 65.020 63.200 -0.048 0.000 1.169 264 S HN 0.623 nan 8.310 nan 0.000 0.501 265 L N 1.269 122.498 121.223 0.009 0.000 2.362 265 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 265 L C 0.109 176.984 176.870 0.008 0.000 0.998 265 L CA -0.173 54.643 54.840 -0.040 0.000 0.820 265 L CB 1.180 43.210 42.059 -0.048 0.000 1.270 265 L HN 1.010 nan 8.230 nan 0.000 0.415 266 T N 1.721 116.263 114.554 -0.021 0.000 2.864 266 T HA 0.640 4.990 4.350 -0.000 0.000 0.289 266 T C -1.735 173.032 174.700 0.110 0.000 1.082 266 T CA -0.273 61.851 62.100 0.039 0.000 1.009 266 T CB 1.775 70.631 68.868 -0.020 0.000 1.234 266 T HN 0.359 nan 8.240 nan 0.000 0.526 267 Y N 0.967 121.255 120.300 -0.021 0.000 2.391 267 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 267 Y C 0.812 176.702 175.900 -0.017 0.000 0.965 267 Y CA -1.210 56.859 58.100 -0.051 0.000 1.067 267 Y CB 1.424 39.793 38.460 -0.151 0.000 1.199 267 Y HN 0.943 nan 8.280 nan 0.000 0.450 268 H N 3.869 122.605 119.070 -0.557 0.000 2.554 268 H HA -0.088 4.468 4.556 -0.000 0.000 0.290 268 H C 1.652 176.676 175.328 -0.506 0.000 1.058 268 H CA 1.449 57.276 56.048 -0.369 0.000 1.224 268 H CB 0.095 29.753 29.762 -0.172 0.000 1.359 268 H HN 0.741 nan 8.280 nan 0.000 0.589 269 A N -0.454 121.832 122.820 -0.889 0.000 2.070 269 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 269 A C 2.575 180.033 177.584 -0.209 0.000 1.159 269 A CA 1.510 53.234 52.037 -0.521 0.000 0.656 269 A CB -0.736 17.961 19.000 -0.506 0.000 0.800 269 A HN 0.626 nan 8.150 nan 0.000 0.453 270 S N -1.194 114.407 115.700 -0.164 0.000 2.423 270 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 270 S C 1.699 176.235 174.600 -0.107 0.000 1.014 270 S CA 1.263 59.427 58.200 -0.059 0.000 0.965 270 S CB -0.161 63.034 63.200 -0.008 0.000 0.785 270 S HN 0.550 nan 8.310 nan 0.000 0.495 271 Q N 0.520 120.173 119.800 -0.244 0.000 2.396 271 Q HA 0.376 4.716 4.340 -0.000 0.000 0.220 271 Q C -0.217 175.623 176.000 -0.267 0.000 0.900 271 Q CA 0.724 56.389 55.803 -0.229 0.000 0.925 271 Q CB 0.277 28.901 28.738 -0.190 0.000 1.065 271 Q HN 0.427 nan 8.270 nan 0.000 0.535 272 K N 0.732 120.894 120.400 -0.397 0.000 2.507 272 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 272 K C -0.902 175.602 176.600 -0.160 0.000 0.943 272 K CA -0.730 55.415 56.287 -0.237 0.000 0.794 272 K CB 2.907 35.266 32.500 -0.234 0.000 1.188 272 K HN -0.088 nan 8.250 nan 0.000 0.428 273 V N 3.527 123.407 119.914 -0.058 0.000 2.506 273 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 273 V C -0.288 175.819 176.094 0.022 0.000 1.004 273 V CA 0.126 62.426 62.300 -0.001 0.000 1.150 273 V CB 0.382 32.223 31.823 0.030 0.000 0.911 273 V HN 0.456 nan 8.190 nan 0.000 0.476 274 V N 9.691 129.640 119.914 0.059 0.000 2.250 274 V HA 0.539 4.659 4.120 -0.000 0.000 0.268 274 V C -2.089 174.157 176.094 0.254 0.000 1.043 274 V CA -2.177 60.199 62.300 0.128 0.000 0.814 274 V CB 1.146 33.031 31.823 0.102 0.000 1.072 274 V HN 1.031 nan 8.190 nan 0.000 0.451 275 P HA 0.203 nan 4.420 nan 0.000 0.259 275 P C 0.978 178.459 177.300 0.301 0.000 1.155 275 P CA 1.797 65.022 63.100 0.209 0.000 0.759 275 P CB 0.297 32.091 31.700 0.157 0.000 0.753 276 G N 2.093 111.020 108.800 0.212 0.000 2.201 276 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.212 276 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.212 276 G C -0.102 174.739 174.900 -0.099 0.000 0.994 276 G CA -0.406 44.781 45.100 0.145 0.000 0.644 276 G HN 0.547 nan 8.290 nan 0.000 0.508 277 Y N 2.647 122.887 120.300 -0.101 0.000 2.849 277 Y HA 0.570 5.120 4.550 -0.000 0.000 0.356 277 Y C 1.043 176.903 175.900 -0.066 0.000 1.236 277 Y CA -0.118 57.877 58.100 -0.176 0.000 1.508 277 Y CB -0.134 38.398 38.460 0.121 0.000 1.619 277 Y HN 0.330 nan 8.280 nan 0.000 0.513 278 G N 0.122 108.814 108.800 -0.181 0.000 2.782 278 G HA2 0.425 4.385 3.960 -0.000 0.000 0.201 278 G HA3 0.425 4.385 3.960 -0.000 0.000 0.201 278 G C 0.806 175.604 174.900 -0.169 0.000 1.374 278 G CA -0.474 44.555 45.100 -0.119 0.000 1.039 278 G HN 0.904 nan 8.290 nan 0.000 0.576 279 G N -2.013 106.745 108.800 -0.070 0.000 2.187 279 G HA2 0.219 4.179 3.960 -0.000 0.000 0.261 279 G HA3 0.219 4.179 3.960 -0.000 0.000 0.261 279 G C 1.446 176.326 174.900 -0.033 0.000 1.000 279 G CA 1.418 46.491 45.100 -0.045 0.000 0.718 279 G HN 2.479 nan 8.290 nan 0.000 0.519 280 G N -2.076 106.709 108.800 -0.024 0.000 2.195 280 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.224 280 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.224 280 G C 1.156 175.939 174.900 -0.194 0.000 0.990 280 G CA 0.866 45.900 45.100 -0.110 0.000 0.639 280 G HN 0.587 nan 8.290 nan 0.000 0.514 281 M N 1.769 121.212 119.600 -0.262 0.000 2.358 281 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 281 M C 2.676 178.981 176.300 0.010 0.000 1.064 281 M CA 2.181 57.281 55.300 -0.332 0.000 1.093 281 M CB -0.941 31.069 32.600 -0.984 0.000 1.401 281 M HN 0.685 nan 8.290 nan 0.000 0.440 282 S N -0.463 115.298 115.700 0.102 0.000 2.348 282 S HA -0.070 4.400 4.470 -0.000 0.000 0.219 282 S C 2.044 176.713 174.600 0.116 0.000 1.033 282 S CA 1.479 59.837 58.200 0.263 0.000 0.974 282 S CB -0.324 63.015 63.200 0.231 0.000 0.868 282 S HN 0.431 nan 8.310 nan 0.000 0.459 283 S N 2.744 118.472 115.700 0.046 0.000 2.359 283 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 283 S C 2.339 176.904 174.600 -0.059 0.000 1.035 283 S CA 1.225 59.426 58.200 0.001 0.000 1.018 283 S CB -1.149 62.022 63.200 -0.049 0.000 0.876 283 S HN 0.822 nan 8.310 nan 0.000 0.448 284 A N 2.678 125.429 122.820 -0.115 0.000 1.841 284 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 284 A C 2.109 179.690 177.584 -0.006 0.000 1.199 284 A CA 1.563 53.545 52.037 -0.092 0.000 0.621 284 A CB -0.566 18.372 19.000 -0.103 0.000 0.835 284 A HN 0.267 nan 8.150 nan 0.000 0.445 285 K N -0.046 120.392 120.400 0.064 0.000 2.152 285 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 285 K C 2.206 178.833 176.600 0.046 0.000 1.048 285 K CA 1.361 57.701 56.287 0.089 0.000 0.933 285 K CB -0.984 31.631 32.500 0.191 0.000 0.721 285 K HN 0.504 nan 8.250 nan 0.000 0.447 286 A N 1.416 124.261 122.820 0.042 0.000 1.883 286 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 286 A C 2.437 180.030 177.584 0.014 0.000 1.186 286 A CA 2.288 54.340 52.037 0.025 0.000 0.624 286 A CB -0.624 18.394 19.000 0.030 0.000 0.822 286 A HN 0.315 nan 8.150 nan 0.000 0.444 287 A N -0.523 122.302 122.820 0.008 0.000 1.897 287 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 287 A C 2.104 179.685 177.584 -0.006 0.000 1.181 287 A CA 1.559 53.599 52.037 0.005 0.000 0.620 287 A CB -0.622 18.380 19.000 0.003 0.000 0.821 287 A HN 0.922 nan 8.150 nan 0.000 0.443 288 L N -0.114 121.100 121.223 -0.016 0.000 2.265 288 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 288 L C 1.810 178.655 176.870 -0.041 0.000 1.117 288 L CA 2.306 57.120 54.840 -0.042 0.000 0.782 288 L CB -0.442 41.589 42.059 -0.046 0.000 0.914 288 L HN 0.496 nan 8.230 nan 0.000 0.441 289 E N -1.327 118.860 120.200 -0.022 0.000 2.170 289 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 289 E C 2.152 178.743 176.600 -0.016 0.000 0.981 289 E CA 0.834 57.221 56.400 -0.022 0.000 0.830 289 E CB 0.085 29.779 29.700 -0.010 0.000 0.775 289 E HN 0.587 nan 8.360 nan 0.000 0.470 290 S N 0.972 116.667 115.700 -0.009 0.000 2.345 290 S HA -0.137 4.333 4.470 -0.000 0.000 0.219 290 S C 1.450 176.044 174.600 -0.011 0.000 1.031 290 S CA 1.234 59.429 58.200 -0.007 0.000 0.984 290 S CB -0.135 63.066 63.200 0.001 0.000 0.874 290 S HN 0.128 nan 8.310 nan 0.000 0.451 291 D N 0.937 121.331 120.400 -0.010 0.000 2.265 291 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 291 D C 1.900 178.188 176.300 -0.020 0.000 0.977 291 D CA 1.112 55.108 54.000 -0.007 0.000 0.871 291 D CB -0.844 39.951 40.800 -0.008 0.000 0.925 291 D HN 0.404 nan 8.370 nan 0.000 0.485 292 T N 0.696 115.231 114.554 -0.032 0.000 2.674 292 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 292 T C 2.027 176.716 174.700 -0.019 0.000 1.039 292 T CA 0.960 63.039 62.100 -0.034 0.000 1.150 292 T CB 0.043 68.885 68.868 -0.042 0.000 0.864 292 T HN 0.151 nan 8.240 nan 0.000 0.427 293 R N 0.262 120.750 120.500 -0.019 0.000 2.080 293 R HA -0.080 4.260 4.340 -0.000 0.000 0.236 293 R C 2.519 178.803 176.300 -0.026 0.000 1.137 293 R CA 1.369 57.458 56.100 -0.018 0.000 0.943 293 R CB -0.819 29.466 30.300 -0.025 0.000 0.846 293 R HN 0.253 nan 8.270 nan 0.000 0.431 294 V N 1.574 121.463 119.914 -0.043 0.000 2.332 294 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 294 V C 2.308 178.349 176.094 -0.089 0.000 1.055 294 V CA 1.687 63.934 62.300 -0.089 0.000 1.038 294 V CB -0.503 31.289 31.823 -0.053 0.000 0.651 294 V HN 0.312 nan 8.190 nan 0.000 0.450 295 L N 0.121 121.347 121.223 0.006 0.000 2.201 295 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 295 L C 2.680 179.585 176.870 0.059 0.000 1.105 295 L CA 1.174 56.056 54.840 0.070 0.000 0.775 295 L CB -0.734 41.353 42.059 0.047 0.000 0.913 295 L HN 0.369 nan 8.230 nan 0.000 0.440 296 A N -0.512 122.325 122.820 0.030 0.000 2.019 296 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 296 A C 2.135 179.758 177.584 0.065 0.000 1.164 296 A CA 1.467 53.526 52.037 0.038 0.000 0.644 296 A CB -0.606 18.408 19.000 0.023 0.000 0.805 296 A HN 0.533 nan 8.150 nan 0.000 0.449 297 Y N -0.502 119.739 120.300 -0.098 0.000 2.231 297 Y HA -0.081 4.469 4.550 -0.000 0.000 0.294 297 Y C 2.421 178.308 175.900 -0.022 0.000 1.120 297 Y CA 1.732 59.772 58.100 -0.101 0.000 1.141 297 Y CB -0.366 37.978 38.460 -0.194 0.000 1.022 297 Y HN 0.397 nan 8.280 nan 0.000 0.523 298 H N 0.680 119.693 119.070 -0.095 0.000 2.270 298 H HA -0.129 4.427 4.556 0.000 0.000 0.299 298 H C 2.401 177.661 175.328 -0.114 0.000 1.077 298 H CA 2.130 58.064 56.048 -0.189 0.000 1.294 298 H CB -0.814 28.953 29.762 0.009 0.000 1.371 298 H HN 0.373 nan 8.280 nan 0.000 0.491 299 L N -0.264 121.064 121.223 0.174 0.000 2.079 299 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 299 L C 2.663 179.605 176.870 0.119 0.000 1.081 299 L CA 1.236 56.205 54.840 0.213 0.000 0.752 299 L CB -0.661 41.488 42.059 0.150 0.000 0.896 299 L HN 0.316 nan 8.230 nan 0.000 0.433 300 G N -0.949 107.866 108.800 0.025 0.000 2.426 300 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.214 300 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.214 300 G C 1.781 176.640 174.900 -0.068 0.000 1.156 300 G CA -0.044 45.051 45.100 -0.008 0.000 0.802 300 G HN 0.077 nan 8.290 nan 0.000 0.534 301 R N 0.633 121.030 120.500 -0.171 0.000 2.073 301 R HA 0.070 4.410 4.340 -0.000 0.000 0.229 301 R C 2.205 178.373 176.300 -0.219 0.000 1.120 301 R CA 1.205 57.170 56.100 -0.225 0.000 0.967 301 R CB -0.952 29.090 30.300 -0.430 0.000 0.862 301 R HN 0.455 nan 8.270 nan 0.000 0.436 302 N N -0.943 117.581 118.700 -0.293 0.000 2.220 302 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 302 N C 0.885 176.098 175.510 -0.495 0.000 1.023 302 N CA 0.921 53.687 53.050 -0.474 0.000 0.856 302 N CB 0.035 38.075 38.487 -0.745 0.000 0.997 302 N HN 0.178 nan 8.380 nan 0.000 0.429 303 Y N -0.435 119.835 120.300 -0.051 0.000 2.445 303 Y HA 0.260 4.810 4.550 -0.000 0.000 0.247 303 Y C 0.297 176.179 175.900 -0.030 0.000 1.129 303 Y CA -0.451 57.628 58.100 -0.035 0.000 1.251 303 Y CB 0.082 38.525 38.460 -0.027 0.000 1.176 303 Y HN -0.026 nan 8.280 nan 0.000 0.522 304 N N 0.887 119.637 118.700 0.083 0.000 2.758 304 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 304 N C -1.085 174.459 175.510 0.055 0.000 1.076 304 N CA 0.353 53.429 53.050 0.043 0.000 0.696 304 N CB -1.512 36.990 38.487 0.025 0.000 0.979 304 N HN 0.422 nan 8.380 nan 0.000 0.550 305 I N 0.381 120.998 120.570 0.079 0.000 2.562 305 I HA 0.420 4.590 4.170 -0.000 0.000 0.301 305 I C 0.809 176.944 176.117 0.029 0.000 1.003 305 I CA -0.887 60.442 61.300 0.049 0.000 1.127 305 I CB 1.535 39.566 38.000 0.052 0.000 1.304 305 I HN 0.072 nan 8.210 nan 0.000 0.446 306 R N 5.081 125.582 120.500 0.002 0.000 2.720 306 R HA 0.776 5.116 4.340 -0.000 0.000 0.272 306 R C -0.986 175.303 176.300 -0.019 0.000 0.991 306 R CA -0.858 55.235 56.100 -0.011 0.000 1.010 306 R CB 2.398 32.677 30.300 -0.035 0.000 1.141 306 R HN 0.518 nan 8.270 nan 0.000 0.494 307 I N 1.037 121.595 120.570 -0.020 0.000 2.680 307 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 307 I C -1.666 174.430 176.117 -0.035 0.000 1.244 307 I CA -0.542 60.740 61.300 -0.029 0.000 1.042 307 I CB 1.841 39.830 38.000 -0.019 0.000 1.277 307 I HN 0.674 nan 8.210 nan 0.000 0.423 308 N N 3.351 122.022 118.700 -0.047 0.000 2.774 308 N HA 0.490 5.230 4.740 -0.000 0.000 0.264 308 N C -1.543 173.932 175.510 -0.058 0.000 1.415 308 N CA -0.523 52.498 53.050 -0.047 0.000 0.815 308 N CB 2.348 40.806 38.487 -0.048 0.000 1.514 308 N HN 0.520 nan 8.380 nan 0.000 0.523 309 T N -0.113 114.402 114.554 -0.064 0.000 2.909 309 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 309 T C -1.195 173.440 174.700 -0.108 0.000 1.073 309 T CA -0.544 61.508 62.100 -0.081 0.000 0.999 309 T CB 0.667 69.486 68.868 -0.082 0.000 1.098 309 T HN 0.310 nan 8.240 nan 0.000 0.477 310 I N 3.354 123.848 120.570 -0.125 0.000 2.336 310 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 310 I C 0.455 176.441 176.117 -0.220 0.000 0.991 310 I CA -0.632 60.569 61.300 -0.165 0.000 1.227 310 I CB 1.877 39.779 38.000 -0.164 0.000 1.366 310 I HN 0.534 nan 8.210 nan 0.000 0.466 311 S N 6.045 121.549 115.700 -0.326 0.000 2.835 311 S HA 0.555 5.025 4.470 -0.000 0.000 0.286 311 S C 0.229 174.710 174.600 -0.199 0.000 1.194 311 S CA -0.614 57.349 58.200 -0.394 0.000 1.031 311 S CB -0.148 62.388 63.200 -1.107 0.000 1.216 311 S HN 0.663 nan 8.310 nan 0.000 0.502 312 A N 3.541 126.288 122.820 -0.121 0.000 2.280 312 A HA 0.789 5.109 4.320 -0.000 0.000 0.268 312 A C 0.881 178.555 177.584 0.150 0.000 1.111 312 A CA -0.090 51.906 52.037 -0.069 0.000 0.814 312 A CB -0.121 18.665 19.000 -0.357 0.000 1.093 312 A HN 0.806 nan 8.150 nan 0.000 0.498 313 G N -1.435 107.477 108.800 0.187 0.000 2.753 313 G HA2 0.601 4.561 3.960 -0.000 0.000 0.285 313 G HA3 0.601 4.561 3.960 -0.000 0.000 0.285 313 G C -2.866 172.154 174.900 0.200 0.000 1.344 313 G CA -1.515 43.719 45.100 0.224 0.000 1.050 313 G HN 0.559 nan 8.290 nan 0.000 0.532 314 P HA 0.330 nan 4.420 nan 0.000 0.265 314 P C -0.927 176.382 177.300 0.015 0.000 1.193 314 P CA 0.020 63.127 63.100 0.012 0.000 0.765 314 P CB 0.840 32.516 31.700 -0.041 0.000 0.823 315 L N 2.449 123.639 121.223 -0.054 0.000 2.543 315 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 315 L C -0.302 176.482 176.870 -0.143 0.000 0.945 315 L CA -0.657 54.096 54.840 -0.145 0.000 0.869 315 L CB 1.987 43.807 42.059 -0.399 0.000 1.294 315 L HN 0.097 nan 8.230 nan 0.000 0.405 316 K N 2.857 123.185 120.400 -0.120 0.000 2.121 316 K HA 0.354 4.674 4.320 -0.000 0.000 0.235 316 K C -0.302 176.234 176.600 -0.107 0.000 1.200 316 K CA 0.088 56.319 56.287 -0.093 0.000 1.115 316 K CB -0.115 32.338 32.500 -0.078 0.000 1.474 316 K HN 0.721 nan 8.250 nan 0.000 0.295 317 S N 0.769 116.400 115.700 -0.114 0.000 2.747 317 S HA 0.310 4.780 4.470 -0.000 0.000 0.300 317 S C 1.030 175.589 174.600 -0.069 0.000 1.121 317 S CA -1.048 57.081 58.200 -0.118 0.000 0.995 317 S CB 1.736 64.839 63.200 -0.162 0.000 1.113 317 S HN 0.608 nan 8.310 nan 0.000 0.547 318 R N 0.094 120.557 120.500 -0.061 0.000 2.105 318 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 318 R C 2.218 178.502 176.300 -0.026 0.000 1.135 318 R CA 1.567 57.648 56.100 -0.033 0.000 0.967 318 R CB -1.019 29.268 30.300 -0.022 0.000 0.861 318 R HN 0.823 nan 8.270 nan 0.000 0.442 319 A N 0.590 123.386 122.820 -0.041 0.000 1.902 319 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 319 A C 2.346 179.925 177.584 -0.008 0.000 1.181 319 A CA 1.619 53.633 52.037 -0.039 0.000 0.623 319 A CB -0.769 18.199 19.000 -0.054 0.000 0.818 319 A HN 0.529 nan 8.150 nan 0.000 0.443 320 A N -0.845 121.978 122.820 0.005 0.000 1.902 320 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 320 A C 2.296 179.929 177.584 0.082 0.000 1.181 320 A CA 2.296 54.371 52.037 0.063 0.000 0.623 320 A CB -1.240 17.774 19.000 0.025 0.000 0.818 320 A HN 0.450 nan 8.150 nan 0.000 0.443 321 T N 0.257 114.831 114.554 0.034 0.000 2.857 321 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 321 T C 2.081 176.807 174.700 0.043 0.000 1.048 321 T CA 1.222 63.345 62.100 0.038 0.000 1.139 321 T CB -0.336 68.538 68.868 0.011 0.000 0.874 321 T HN 0.559 nan 8.240 nan 0.000 0.455 322 A N 0.966 123.800 122.820 0.024 0.000 2.121 322 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 322 A C 2.174 179.763 177.584 0.008 0.000 1.154 322 A CA 0.545 52.591 52.037 0.015 0.000 0.679 322 A CB -0.793 18.207 19.000 -0.001 0.000 0.795 322 A HN 0.505 nan 8.150 nan 0.000 0.458 323 I N -0.672 119.908 120.570 0.016 0.000 2.069 323 I HA -0.261 3.909 4.170 -0.000 0.000 0.237 323 I C 0.760 176.875 176.117 -0.003 0.000 1.053 323 I CA 1.388 62.672 61.300 -0.026 0.000 1.311 323 I CB -0.423 37.558 38.000 -0.031 0.000 1.030 323 I HN 0.575 nan 8.210 nan 0.000 0.398 324 N N 1.700 120.442 118.700 0.070 0.000 3.351 324 N HA -0.176 4.564 4.740 -0.000 0.000 0.282 324 N C -0.697 174.861 175.510 0.080 0.000 1.898 324 N CA 0.732 53.831 53.050 0.082 0.000 2.037 324 N CB 0.006 38.521 38.487 0.046 0.000 0.724 324 N HN 0.383 nan 8.380 nan 0.000 0.535 367 T N -2.176 112.555 114.554 0.296 0.000 0.544 367 T HA -0.295 4.055 4.350 -0.000 0.000 0.774 367 T C 0.034 174.896 174.700 0.271 0.000 0.992 367 T CA 0.332 62.566 62.100 0.225 0.000 4.075 367 T CB -1.322 67.623 68.868 0.130 0.000 2.302 367 T HN 0.890 nan 8.240 nan 0.000 0.398 368 F N 4.017 124.063 119.950 0.160 0.000 2.063 368 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 368 F C 2.142 178.045 175.800 0.173 0.000 1.099 368 F CA 2.550 60.669 58.000 0.197 0.000 1.220 368 F CB -0.485 38.605 39.000 0.151 0.000 0.972 368 F HN 0.824 nan 8.300 nan 0.000 0.487 369 I N 0.984 121.608 120.570 0.091 0.000 2.286 369 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 369 I C 1.884 177.914 176.117 -0.144 0.000 1.115 369 I CA 1.907 63.158 61.300 -0.083 0.000 1.392 369 I CB -0.931 37.105 38.000 0.059 0.000 1.065 369 I HN 0.181 nan 8.210 nan 0.000 0.418 370 D N -0.887 119.443 120.400 -0.117 0.000 2.224 370 D HA -0.201 4.438 4.640 -0.000 0.000 0.205 370 D C 1.873 178.029 176.300 -0.240 0.000 0.965 370 D CA 1.069 54.906 54.000 -0.272 0.000 0.852 370 D CB -0.261 40.239 40.800 -0.500 0.000 0.947 370 D HN 0.490 nan 8.370 nan 0.000 0.494 371 Y N 1.542 121.759 120.300 -0.140 0.000 2.286 371 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 371 Y C 2.146 178.043 175.900 -0.006 0.000 1.124 371 Y CA 1.005 59.149 58.100 0.073 0.000 1.178 371 Y CB -0.322 38.239 38.460 0.168 0.000 1.010 371 Y HN -0.082 nan 8.280 nan 0.000 0.536 372 A N 0.653 123.234 122.820 -0.398 0.000 1.898 372 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 372 A C 2.303 179.764 177.584 -0.204 0.000 1.181 372 A CA 1.836 53.612 52.037 -0.435 0.000 0.620 372 A CB -1.037 17.678 19.000 -0.475 0.000 0.819 372 A HN 0.514 nan 8.150 nan 0.000 0.442 373 I N -0.622 119.851 120.570 -0.162 0.000 2.179 373 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 373 I C 2.602 178.678 176.117 -0.069 0.000 1.088 373 I CA 1.688 62.932 61.300 -0.092 0.000 1.357 373 I CB -0.452 37.487 38.000 -0.101 0.000 1.051 373 I HN 0.532 nan 8.210 nan 0.000 0.409 374 E N 0.951 121.106 120.200 -0.075 0.000 2.038 374 E HA -0.314 4.035 4.350 -0.000 0.000 0.195 374 E C 2.339 178.913 176.600 -0.043 0.000 1.000 374 E CA 1.899 58.281 56.400 -0.029 0.000 0.803 374 E CB -0.319 29.435 29.700 0.091 0.000 0.750 374 E HN 0.460 nan 8.360 nan 0.000 0.448 375 Y N 1.241 121.439 120.300 -0.170 0.000 2.114 375 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 375 Y C 2.760 178.626 175.900 -0.056 0.000 1.165 375 Y CA 2.181 60.209 58.100 -0.119 0.000 1.148 375 Y CB -0.796 37.489 38.460 -0.292 0.000 0.972 375 Y HN 0.034 nan 8.280 nan 0.000 0.504 376 S N -0.115 115.693 115.700 0.179 0.000 2.353 376 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 376 S C 1.818 176.413 174.600 -0.009 0.000 1.035 376 S CA 1.830 60.110 58.200 0.133 0.000 1.025 376 S CB -0.423 62.838 63.200 0.101 0.000 0.902 376 S HN 0.685 nan 8.310 nan 0.000 0.440 377 E N 0.272 120.439 120.200 -0.055 0.000 2.401 377 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 377 E C 1.972 178.477 176.600 -0.158 0.000 1.023 377 E CA 0.694 57.045 56.400 -0.081 0.000 0.859 377 E CB 0.015 29.673 29.700 -0.071 0.000 0.780 377 E HN 0.495 nan 8.360 nan 0.000 0.523 378 K N -0.352 119.875 120.400 -0.288 0.000 2.244 378 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 378 K C 0.951 177.182 176.600 -0.616 0.000 1.052 378 K CA 0.611 56.586 56.287 -0.521 0.000 0.980 378 K CB 0.329 32.358 32.500 -0.785 0.000 0.838 378 K HN 0.045 nan 8.250 nan 0.000 0.481 379 Y N 0.154 120.286 120.300 -0.281 0.000 2.483 379 Y HA 0.413 4.963 4.550 -0.000 0.000 0.258 379 Y C 0.542 176.379 175.900 -0.105 0.000 1.083 379 Y CA -0.474 57.477 58.100 -0.249 0.000 1.283 379 Y CB 0.157 38.326 38.460 -0.485 0.000 1.178 379 Y HN -0.018 nan 8.280 nan 0.000 0.515 380 A N 1.846 124.708 122.820 0.069 0.000 2.540 380 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 380 A C -1.390 176.216 177.584 0.036 0.000 1.061 380 A CA -0.813 51.266 52.037 0.069 0.000 0.758 380 A CB -0.137 18.898 19.000 0.059 0.000 0.991 380 A HN 0.155 nan 8.150 nan 0.000 0.502 381 P HA -0.127 nan 4.420 nan 0.000 0.216 381 P C 0.049 177.354 177.300 0.008 0.000 1.154 381 P CA 0.982 64.093 63.100 0.018 0.000 0.865 381 P CB 0.026 31.732 31.700 0.010 0.000 0.789 382 L N -0.354 120.873 121.223 0.008 0.000 2.270 382 L HA 0.224 4.564 4.340 -0.000 0.000 0.286 382 L C 1.472 178.341 176.870 -0.003 0.000 1.059 382 L CA -0.074 54.767 54.840 0.003 0.000 0.839 382 L CB 0.311 42.374 42.059 0.006 0.000 1.221 382 L HN -0.219 nan 8.230 nan 0.000 0.431 383 R N 1.576 122.068 120.500 -0.012 0.000 2.249 383 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 383 R C 1.166 177.453 176.300 -0.022 0.000 1.121 383 R CA 0.757 56.842 56.100 -0.025 0.000 0.997 383 R CB -0.015 30.267 30.300 -0.030 0.000 0.867 383 R HN 0.736 nan 8.270 nan 0.000 0.465 384 Q N 0.531 120.325 119.800 -0.011 0.000 2.407 384 Q HA 0.028 4.368 4.340 -0.000 0.000 0.214 384 Q C -0.631 175.367 176.000 -0.003 0.000 1.043 384 Q CA -0.229 55.569 55.803 -0.008 0.000 0.983 384 Q CB 0.356 29.094 28.738 -0.001 0.000 1.211 384 Q HN -0.022 nan 8.270 nan 0.000 0.564 385 K N 0.878 121.277 120.400 -0.002 0.000 2.297 385 K HA 0.213 4.533 4.320 -0.000 0.000 0.286 385 K C -0.574 176.037 176.600 0.018 0.000 1.053 385 K CA -0.591 55.697 56.287 0.002 0.000 0.940 385 K CB 0.504 33.002 32.500 -0.004 0.000 1.019 385 K HN 0.517 nan 8.250 nan 0.000 0.475 386 L N 6.324 127.565 121.223 0.030 0.000 2.360 386 L HA 0.253 4.592 4.340 -0.000 0.000 0.276 386 L C -1.038 175.871 176.870 0.064 0.000 1.121 386 L CA 0.267 55.142 54.840 0.058 0.000 0.845 386 L CB 0.397 42.506 42.059 0.084 0.000 1.143 386 L HN 0.551 nan 8.230 nan 0.000 0.452 387 L N 3.928 125.199 121.223 0.079 0.000 2.334 387 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 387 L C 1.435 178.393 176.870 0.148 0.000 1.020 387 L CA -0.373 54.515 54.840 0.080 0.000 0.812 387 L CB 1.737 43.834 42.059 0.063 0.000 1.264 387 L HN 0.804 nan 8.230 nan 0.000 0.439 388 S N -1.211 114.565 115.700 0.127 0.000 2.382 388 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 388 S C 1.660 176.396 174.600 0.227 0.000 1.027 388 S CA 1.495 59.834 58.200 0.232 0.000 0.991 388 S CB -0.833 62.428 63.200 0.102 0.000 0.823 388 S HN 0.880 nan 8.310 nan 0.000 0.469 389 T N -0.505 114.131 114.554 0.137 0.000 3.051 389 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 389 T C 1.164 175.913 174.700 0.081 0.000 1.127 389 T CA 1.124 63.280 62.100 0.094 0.000 1.107 389 T CB -0.463 68.445 68.868 0.066 0.000 0.898 389 T HN 0.247 nan 8.240 nan 0.000 0.517 390 D N 1.495 121.954 120.400 0.099 0.000 2.084 390 D HA 0.027 4.667 4.640 -0.000 0.000 0.196 390 D C 1.867 178.201 176.300 0.058 0.000 0.985 390 D CA 0.722 54.766 54.000 0.073 0.000 0.826 390 D CB -0.210 40.639 40.800 0.081 0.000 0.978 390 D HN 0.343 nan 8.370 nan 0.000 0.456 391 I N 1.045 121.659 120.570 0.074 0.000 2.493 391 I HA -0.067 4.103 4.170 -0.000 0.000 0.254 391 I C 2.465 178.585 176.117 0.005 0.000 1.160 391 I CA 0.769 62.053 61.300 -0.027 0.000 1.445 391 I CB -0.915 36.940 38.000 -0.242 0.000 1.086 391 I HN -0.030 nan 8.210 nan 0.000 0.433 392 G N -0.005 108.831 108.800 0.060 0.000 2.421 392 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 392 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 392 G C 1.794 176.712 174.900 0.030 0.000 1.171 392 G CA 1.141 46.266 45.100 0.042 0.000 0.775 392 G HN 0.513 nan 8.290 nan 0.000 0.543 393 S N -0.098 115.624 115.700 0.037 0.000 2.423 393 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 393 S C 2.187 176.830 174.600 0.072 0.000 1.014 393 S CA 1.198 59.423 58.200 0.041 0.000 0.965 393 S CB -0.058 63.159 63.200 0.027 0.000 0.785 393 S HN 0.084 nan 8.310 nan 0.000 0.495 394 V N 1.846 121.799 119.914 0.065 0.000 2.488 394 V HA 0.080 4.200 4.120 -0.000 0.000 0.246 394 V C 3.057 179.224 176.094 0.122 0.000 1.046 394 V CA 1.317 63.684 62.300 0.113 0.000 1.053 394 V CB -1.098 30.762 31.823 0.062 0.000 0.679 394 V HN 0.640 nan 8.190 nan 0.000 0.458 395 A N -0.800 122.044 122.820 0.042 0.000 1.898 395 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 395 A C 2.532 180.119 177.584 0.004 0.000 1.181 395 A CA 2.107 54.145 52.037 0.001 0.000 0.620 395 A CB -0.798 18.186 19.000 -0.026 0.000 0.819 395 A HN 0.453 nan 8.150 nan 0.000 0.442 396 S N -1.219 114.499 115.700 0.031 0.000 2.365 396 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 396 S C 1.770 176.404 174.600 0.056 0.000 1.039 396 S CA 1.958 60.176 58.200 0.029 0.000 1.033 396 S CB -0.537 62.688 63.200 0.041 0.000 0.887 396 S HN 0.688 nan 8.310 nan 0.000 0.447 397 F N 1.899 121.834 119.950 -0.025 0.000 2.146 397 F HA 0.073 4.600 4.527 0.000 0.000 0.298 397 F C 1.770 177.559 175.800 -0.019 0.000 1.096 397 F CA 1.377 59.365 58.000 -0.020 0.000 1.275 397 F CB -0.486 38.505 39.000 -0.016 0.000 1.008 397 F HN 0.187 nan 8.300 nan 0.000 0.480 398 L N 0.075 121.083 121.223 -0.357 0.000 2.275 398 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 398 L C 1.888 178.584 176.870 -0.290 0.000 1.119 398 L CA 0.659 55.233 54.840 -0.443 0.000 0.790 398 L CB -0.498 41.455 42.059 -0.176 0.000 0.919 398 L HN 0.242 nan 8.230 nan 0.000 0.443 399 L N -0.781 120.330 121.223 -0.186 0.000 2.611 399 L HA 0.078 4.418 4.340 -0.000 0.000 0.229 399 L C 1.208 178.005 176.870 -0.121 0.000 1.137 399 L CA -0.251 54.513 54.840 -0.127 0.000 0.901 399 L CB -0.166 41.843 42.059 -0.083 0.000 1.098 399 L HN 0.274 nan 8.230 nan 0.000 0.456 400 S N -1.709 113.888 115.700 -0.171 0.000 2.768 400 S HA 0.399 4.869 4.470 -0.000 0.000 0.300 400 S C 1.011 175.528 174.600 -0.138 0.000 1.122 400 S CA -0.863 57.265 58.200 -0.120 0.000 0.995 400 S CB 1.526 64.684 63.200 -0.070 0.000 1.195 400 S HN 0.014 nan 8.310 nan 0.000 0.547 401 R N 0.454 120.907 120.500 -0.078 0.000 2.246 401 R HA 0.138 4.478 4.340 -0.000 0.000 0.199 401 R C 0.825 177.095 176.300 -0.050 0.000 0.984 401 R CA 0.332 56.397 56.100 -0.060 0.000 1.015 401 R CB -0.369 29.916 30.300 -0.026 0.000 0.930 401 R HN 0.688 nan 8.270 nan 0.000 0.475 402 E N 0.675 120.857 120.200 -0.030 0.000 2.533 402 E HA -0.061 4.289 4.350 -0.000 0.000 0.201 402 E C 0.838 177.468 176.600 0.050 0.000 1.097 402 E CA 0.656 57.096 56.400 0.068 0.000 0.887 402 E CB 0.054 29.874 29.700 0.200 0.000 0.855 402 E HN 0.233 nan 8.360 nan 0.000 0.540 403 S N -0.803 114.785 115.700 -0.186 0.000 2.960 403 S HA 0.105 4.575 4.470 -0.000 0.000 0.256 403 S C 1.408 175.922 174.600 -0.143 0.000 1.017 403 S CA -0.556 57.488 58.200 -0.259 0.000 1.144 403 S CB 0.076 62.769 63.200 -0.845 0.000 1.109 403 S HN 0.236 nan 8.310 nan 0.000 0.638 404 R N 1.398 121.845 120.500 -0.088 0.000 2.228 404 R HA -0.126 4.214 4.340 -0.000 0.000 0.259 404 R C 1.508 177.789 176.300 -0.032 0.000 1.183 404 R CA 1.810 57.878 56.100 -0.053 0.000 1.002 404 R CB -0.925 29.359 30.300 -0.027 0.000 0.879 404 R HN 0.450 nan 8.270 nan 0.000 0.467 405 A N 1.012 123.822 122.820 -0.016 0.000 2.415 405 A HA 0.342 4.662 4.320 -0.000 0.000 0.248 405 A C 0.392 177.977 177.584 0.002 0.000 1.299 405 A CA -0.362 51.675 52.037 0.000 0.000 0.899 405 A CB 0.182 19.192 19.000 0.016 0.000 0.997 405 A HN 0.239 nan 8.150 nan 0.000 0.506 406 I N -0.109 120.449 120.570 -0.019 0.000 2.382 406 I HA 0.449 4.619 4.170 -0.000 0.000 0.286 406 I C -0.215 175.885 176.117 -0.028 0.000 1.002 406 I CA -0.249 61.043 61.300 -0.013 0.000 1.135 406 I CB 2.155 40.149 38.000 -0.011 0.000 1.288 406 I HN 0.034 nan 8.210 nan 0.000 0.448 407 T N 3.278 117.826 114.554 -0.010 0.000 2.932 407 T HA 0.545 4.895 4.350 -0.000 0.000 0.318 407 T C 0.363 175.062 174.700 -0.001 0.000 1.265 407 T CA 0.305 62.398 62.100 -0.011 0.000 1.036 407 T CB 1.532 70.397 68.868 -0.005 0.000 1.209 407 T HN 1.007 nan 8.240 nan 0.000 0.484 408 G N 2.691 111.487 108.800 -0.005 0.000 2.160 408 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.251 408 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.251 408 G C -0.091 174.807 174.900 -0.003 0.000 1.008 408 G CA 0.330 45.428 45.100 -0.003 0.000 0.724 408 G HN 0.730 nan 8.290 nan 0.000 0.514 409 Q N -0.207 119.591 119.800 -0.004 0.000 2.248 409 Q HA 0.636 4.976 4.340 -0.000 0.000 0.263 409 Q C -0.256 175.739 176.000 -0.008 0.000 1.007 409 Q CA -0.247 55.559 55.803 0.006 0.000 0.877 409 Q CB 1.646 30.397 28.738 0.021 0.000 1.315 409 Q HN 0.171 nan 8.270 nan 0.000 0.454 410 T N 2.266 116.822 114.554 0.003 0.000 2.874 410 T HA 0.421 4.771 4.350 -0.000 0.000 0.321 410 T C 0.090 174.774 174.700 -0.027 0.000 1.075 410 T CA -0.459 61.611 62.100 -0.050 0.000 0.966 410 T CB 0.172 69.013 68.868 -0.045 0.000 1.001 410 T HN 0.243 nan 8.240 nan 0.000 0.476 411 I N 3.809 124.345 120.570 -0.056 0.000 2.325 411 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 411 I C -0.151 175.936 176.117 -0.051 0.000 1.019 411 I CA -0.946 60.363 61.300 0.015 0.000 1.302 411 I CB 0.265 38.285 38.000 0.035 0.000 1.401 411 I HN 0.606 nan 8.210 nan 0.000 0.485 412 Y N 5.154 125.441 120.300 -0.021 0.000 2.404 412 Y HA 0.252 4.802 4.550 -0.000 0.000 0.344 412 Y C 0.565 176.447 175.900 -0.031 0.000 0.995 412 Y CA -0.263 57.814 58.100 -0.038 0.000 1.201 412 Y CB 1.111 39.528 38.460 -0.072 0.000 1.151 412 Y HN 0.239 nan 8.280 nan 0.000 0.517 413 V N 4.604 124.553 119.914 0.059 0.000 2.260 413 V HA 0.152 4.272 4.120 -0.000 0.000 0.263 413 V C -0.376 175.752 176.094 0.057 0.000 1.036 413 V CA -0.482 61.840 62.300 0.037 0.000 0.874 413 V CB 0.355 32.167 31.823 -0.020 0.000 1.116 413 V HN 0.882 nan 8.190 nan 0.000 0.454 414 D N 1.400 121.856 120.400 0.094 0.000 2.692 414 D HA 0.077 4.717 4.640 -0.000 0.000 0.290 414 D C 0.548 176.894 176.300 0.077 0.000 1.455 414 D CA -0.472 53.591 54.000 0.106 0.000 0.796 414 D CB 0.004 40.893 40.800 0.148 0.000 1.131 414 D HN 0.250 nan 8.370 nan 0.000 0.467 415 N N 0.681 119.415 118.700 0.057 0.000 2.815 415 N HA -0.199 4.541 4.740 -0.000 0.000 0.247 415 N C 1.232 176.757 175.510 0.026 0.000 1.030 415 N CA 1.800 54.873 53.050 0.038 0.000 0.881 415 N CB -1.326 37.184 38.487 0.039 0.000 1.134 415 N HN 0.757 nan 8.380 nan 0.000 0.582 416 G N -0.366 108.446 108.800 0.019 0.000 2.175 416 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 416 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 416 G C 0.804 175.690 174.900 -0.023 0.000 0.982 416 G CA 0.423 45.514 45.100 -0.014 0.000 0.641 416 G HN 0.414 nan 8.290 nan 0.000 0.527 417 L N 1.164 122.395 121.223 0.014 0.000 2.129 417 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 417 L C 2.745 179.597 176.870 -0.031 0.000 1.087 417 L CA 2.885 57.753 54.840 0.046 0.000 0.757 417 L CB -0.411 41.711 42.059 0.105 0.000 0.896 417 L HN 0.699 nan 8.230 nan 0.000 0.434 418 N N 0.527 119.124 118.700 -0.172 0.000 2.453 418 N HA -0.222 4.518 4.740 -0.000 0.000 0.183 418 N C 1.680 176.998 175.510 -0.319 0.000 1.041 418 N CA 1.481 54.268 53.050 -0.437 0.000 0.900 418 N CB -0.625 37.324 38.487 -0.898 0.000 0.961 418 N HN 0.655 nan 8.380 nan 0.000 0.443 419 I N -3.595 116.865 120.570 -0.184 0.000 2.716 419 I HA 0.116 4.286 4.170 -0.000 0.000 0.259 419 I C 0.401 176.501 176.117 -0.027 0.000 1.172 419 I CA -0.065 61.163 61.300 -0.119 0.000 1.478 419 I CB -0.193 37.753 38.000 -0.089 0.000 1.104 419 I HN -0.062 nan 8.210 nan 0.000 0.439 420 M N 0.554 120.165 119.600 0.019 0.000 2.219 420 M HA 0.092 4.572 4.480 -0.000 0.000 0.307 420 M C 0.440 176.850 176.300 0.183 0.000 1.116 420 M CA 0.365 55.717 55.300 0.088 0.000 1.181 420 M CB 0.139 32.796 32.600 0.095 0.000 1.410 420 M HN 0.273 nan 8.290 nan 0.000 0.454 421 F N 0.783 120.728 119.950 -0.009 0.000 2.009 421 F HA 0.457 4.984 4.527 0.000 0.000 0.228 421 F C -0.439 175.354 175.800 -0.012 0.000 1.168 421 F CA -0.216 57.779 58.000 -0.008 0.000 1.286 421 F CB -0.063 38.928 39.000 -0.014 0.000 1.725 421 F HN 0.316 nan 8.300 nan 0.000 0.418 422 L N 3.499 124.523 121.223 -0.332 0.000 2.289 422 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 422 L C -2.238 174.483 176.870 -0.249 0.000 1.049 422 L CA -1.899 52.679 54.840 -0.436 0.000 0.804 422 L CB 0.723 42.484 42.059 -0.496 0.000 1.195 422 L HN 0.163 nan 8.230 nan 0.000 0.428 423 P HA 0.112 nan 4.420 nan 0.000 0.275 423 P C -0.326 176.752 177.300 -0.370 0.000 1.227 423 P CA -0.438 62.324 63.100 -0.562 0.000 0.781 423 P CB 1.225 32.242 31.700 -1.139 0.000 0.906 424 D N 0.817 121.084 120.400 -0.221 0.000 2.126 424 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 424 D C 0.630 176.925 176.300 -0.008 0.000 1.001 424 D CA 1.738 55.715 54.000 -0.039 0.000 0.841 424 D CB -0.096 40.747 40.800 0.072 0.000 0.949 424 D HN 0.551 nan 8.370 nan 0.000 0.446 425 D N 0.000 120.448 120.400 0.080 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.078 54.000 0.129 0.000 0.868 425 D CB 0.000 40.964 40.800 0.272 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683