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 2nyr_1_B DATA FIRST_RESID 36 DATA SEQUENCE PSSSMADFRK FFAKAKHIVI ISGAGVSAES GVPTFRGAGG YWRKWQAQDL DATA SEQUENCE ATPLAFAHNP SRVWEFYHYR REVMGSKEPN AGHRAIAECE TRLGKQGRRV DATA SEQUENCE VVITQNIDEL HRKAGTKNLL EIHGSLFKTR CTSCGVVAEN YKSPICPALS DATA SEQUENCE GKGAPEPGTQ DASIPVEKLP RCEEAGCGGL LRPHVVWFGE NLDPAILEEV DATA SEQUENCE DRELAHCDLC LVVGTSSVVY PAAMFAPQVA ARGVPVAEFN TXXXXXXXXX DATA SEQUENCE RFHFQGPCGT TLPEALA 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.229 177.300 -0.119 0.000 1.155 36 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 36 P CB 0.000 31.637 31.700 -0.105 0.000 0.726 37 S N 0.523 116.134 115.700 -0.148 0.000 2.558 37 S HA 0.181 4.656 4.470 0.007 0.000 0.287 37 S C 0.828 175.382 174.600 -0.076 0.000 1.321 37 S CA 1.042 59.191 58.200 -0.086 0.000 1.048 37 S CB 0.582 63.724 63.200 -0.098 0.000 0.844 37 S HN 0.331 nan 8.310 nan 0.000 0.512 38 S N 2.581 118.274 115.700 -0.012 0.000 2.809 38 S HA 0.306 4.780 4.470 0.007 0.000 0.248 38 S C -0.270 174.401 174.600 0.117 0.000 1.071 38 S CA -0.452 57.718 58.200 -0.049 0.000 1.059 38 S CB -0.045 63.157 63.200 0.004 0.000 0.923 38 S HN 0.643 nan 8.310 nan 0.000 0.516 39 S N 1.339 117.185 115.700 0.243 0.000 2.429 39 S HA 0.432 4.906 4.470 0.007 0.000 0.302 39 S C 0.839 175.741 174.600 0.504 0.000 1.115 39 S CA -0.558 57.840 58.200 0.331 0.000 1.095 39 S CB 0.995 64.363 63.200 0.280 0.000 0.987 39 S HN 0.509 nan 8.310 nan 0.000 0.474 40 M N 6.111 125.951 119.600 0.399 0.000 2.349 40 M HA 0.259 4.744 4.480 0.007 0.000 0.266 40 M C 1.863 178.248 176.300 0.142 0.000 1.076 40 M CA 1.718 57.130 55.300 0.187 0.000 1.126 40 M CB -0.891 31.680 32.600 -0.049 0.000 1.392 40 M HN 0.790 nan 8.290 nan 0.000 0.440 41 A N -0.195 122.711 122.820 0.144 0.000 1.933 41 A HA -0.152 4.172 4.320 0.007 0.000 0.218 41 A C 1.796 179.446 177.584 0.111 0.000 1.175 41 A CA 2.073 54.173 52.037 0.104 0.000 0.628 41 A CB -0.884 18.168 19.000 0.087 0.000 0.814 41 A HN 0.520 nan 8.150 nan 0.000 0.444 42 D N -1.460 119.059 120.400 0.198 0.000 2.194 42 D HA -0.043 4.602 4.640 0.007 0.000 0.204 42 D C 1.530 177.933 176.300 0.173 0.000 0.964 42 D CA 0.795 54.945 54.000 0.250 0.000 0.846 42 D CB -0.348 40.771 40.800 0.532 0.000 0.962 42 D HN 0.509 nan 8.370 nan 0.000 0.490 43 F N 2.028 121.829 119.950 -0.248 0.000 2.113 43 F HA -0.126 4.405 4.527 0.007 0.000 0.297 43 F C 2.094 177.876 175.800 -0.029 0.000 1.103 43 F CA 1.158 58.868 58.000 -0.484 0.000 1.248 43 F CB 0.159 38.801 39.000 -0.595 0.000 0.999 43 F HN -0.236 nan 8.300 nan 0.000 0.475 44 R N 1.014 121.536 120.500 0.037 0.000 2.105 44 R HA -0.188 4.157 4.340 0.007 0.000 0.239 44 R C 2.283 178.578 176.300 -0.009 0.000 1.135 44 R CA 1.349 57.481 56.100 0.054 0.000 0.967 44 R CB -0.999 29.365 30.300 0.108 0.000 0.861 44 R HN 0.386 nan 8.270 nan 0.000 0.442 45 K N 0.108 120.456 120.400 -0.087 0.000 2.063 45 K HA -0.146 4.178 4.320 0.007 0.000 0.208 45 K C 1.902 178.379 176.600 -0.205 0.000 1.048 45 K CA 1.402 57.584 56.287 -0.176 0.000 0.928 45 K CB -0.098 32.231 32.500 -0.285 0.000 0.713 45 K HN 0.006 nan 8.250 nan 0.000 0.442 46 F N 0.073 119.970 119.950 -0.088 0.000 2.206 46 F HA -0.078 4.454 4.527 0.008 0.000 0.298 46 F C 2.177 177.873 175.800 -0.173 0.000 1.090 46 F CA 0.735 58.672 58.000 -0.105 0.000 1.323 46 F CB -0.748 38.210 39.000 -0.069 0.000 1.028 46 F HN 0.045 nan 8.300 nan 0.000 0.492 47 F N 1.019 120.790 119.950 -0.299 0.000 2.134 47 F HA -0.115 4.416 4.527 0.007 0.000 0.299 47 F C 2.325 178.060 175.800 -0.108 0.000 1.097 47 F CA 1.257 59.076 58.000 -0.301 0.000 1.264 47 F CB -0.750 37.982 39.000 -0.447 0.000 1.001 47 F HN -0.088 nan 8.300 nan 0.000 0.479 48 A N -0.076 122.638 122.820 -0.176 0.000 2.024 48 A HA -0.176 4.148 4.320 0.007 0.000 0.220 48 A C 2.141 179.588 177.584 -0.227 0.000 1.164 48 A CA 1.731 53.636 52.037 -0.220 0.000 0.643 48 A CB -0.469 18.495 19.000 -0.059 0.000 0.806 48 A HN 0.412 nan 8.150 nan 0.000 0.451 49 K N -0.947 119.358 120.400 -0.158 0.000 2.360 49 K HA 0.300 4.625 4.320 0.007 0.000 0.196 49 K C 0.593 177.138 176.600 -0.091 0.000 1.049 49 K CA 0.555 56.782 56.287 -0.099 0.000 1.049 49 K CB 0.186 32.663 32.500 -0.038 0.000 0.881 49 K HN 0.372 nan 8.250 nan 0.000 0.542 50 A N 2.085 124.833 122.820 -0.120 0.000 2.522 50 A HA 0.017 4.341 4.320 0.007 0.000 0.256 50 A C 0.940 178.489 177.584 -0.059 0.000 1.086 50 A CA 0.332 52.334 52.037 -0.059 0.000 0.763 50 A CB 0.214 19.191 19.000 -0.038 0.000 1.024 50 A HN 0.144 nan 8.150 nan 0.000 0.502 51 K N 0.539 120.941 120.400 0.004 0.000 2.098 51 K HA -0.018 4.307 4.320 0.007 0.000 0.203 51 K C 0.370 177.004 176.600 0.058 0.000 1.051 51 K CA 1.105 57.401 56.287 0.015 0.000 0.957 51 K CB 0.117 32.639 32.500 0.036 0.000 0.738 51 K HN 0.886 nan 8.250 nan 0.000 0.447 52 H N 0.242 119.314 119.070 0.004 0.000 2.866 52 H HA 0.327 4.887 4.556 0.008 0.000 0.287 52 H C -1.264 174.086 175.328 0.036 0.000 1.106 52 H CA -0.563 55.498 56.048 0.020 0.000 1.396 52 H CB 0.374 30.158 29.762 0.037 0.000 1.469 52 H HN -0.064 nan 8.280 nan 0.000 0.500 53 I N 5.832 126.551 120.570 0.248 0.000 2.321 53 I HA 0.200 4.374 4.170 0.007 0.000 0.291 53 I C -0.352 175.898 176.117 0.220 0.000 0.998 53 I CA -0.947 60.483 61.300 0.216 0.000 1.227 53 I CB 1.659 39.775 38.000 0.192 0.000 1.368 53 I HN 0.279 nan 8.210 nan 0.000 0.466 54 V N 7.763 127.791 119.914 0.191 0.000 2.439 54 V HA 0.401 4.526 4.120 0.007 0.000 0.282 54 V C 0.130 176.297 176.094 0.122 0.000 1.039 54 V CA -0.371 62.011 62.300 0.136 0.000 0.913 54 V CB 1.802 33.677 31.823 0.087 0.000 0.983 54 V HN 0.477 nan 8.190 nan 0.000 0.460 55 I N 6.247 126.865 120.570 0.081 0.000 2.382 55 I HA 0.426 4.601 4.170 0.007 0.000 0.285 55 I C -0.396 175.749 176.117 0.046 0.000 1.007 55 I CA -0.309 61.029 61.300 0.064 0.000 1.142 55 I CB 1.473 39.484 38.000 0.018 0.000 1.289 55 I HN 0.424 nan 8.210 nan 0.000 0.453 56 I N 5.113 125.737 120.570 0.090 0.000 2.379 56 I HA 0.101 4.275 4.170 0.007 0.000 0.290 56 I C 0.611 176.772 176.117 0.073 0.000 1.063 56 I CA 0.298 61.660 61.300 0.104 0.000 1.351 56 I CB 1.040 39.138 38.000 0.163 0.000 1.410 56 I HN 0.506 nan 8.210 nan 0.000 0.505 57 S N 5.236 120.967 115.700 0.051 0.000 2.448 57 S HA 0.665 5.140 4.470 0.007 0.000 0.320 57 S C 0.159 174.811 174.600 0.086 0.000 1.071 57 S CA -0.588 57.660 58.200 0.079 0.000 1.113 57 S CB 0.475 63.748 63.200 0.123 0.000 0.972 57 S HN 0.746 nan 8.310 nan 0.000 0.465 58 G N 2.441 111.282 108.800 0.067 0.000 2.532 58 G HA2 0.574 4.539 3.960 0.007 0.000 0.291 58 G HA3 0.574 4.539 3.960 0.007 0.000 0.291 58 G C 1.027 175.960 174.900 0.054 0.000 1.349 58 G CA -0.192 44.935 45.100 0.044 0.000 1.038 58 G HN 0.952 nan 8.290 nan 0.000 0.518 59 A N -0.985 121.859 122.820 0.040 0.000 2.067 59 A HA 0.136 4.460 4.320 0.007 0.000 0.219 59 A C 2.477 180.085 177.584 0.039 0.000 1.158 59 A CA 2.039 54.103 52.037 0.046 0.000 0.661 59 A CB -0.840 18.185 19.000 0.042 0.000 0.801 59 A HN 0.991 nan 8.150 nan 0.000 0.452 60 G N -0.270 108.549 108.800 0.032 0.000 2.422 60 G HA2 -0.136 3.829 3.960 0.007 0.000 0.218 60 G HA3 -0.136 3.829 3.960 0.007 0.000 0.218 60 G C 1.454 176.355 174.900 0.001 0.000 1.146 60 G CA 1.282 46.395 45.100 0.021 0.000 0.769 60 G HN 0.330 nan 8.290 nan 0.000 0.547 61 V N 1.019 120.925 119.914 -0.012 0.000 2.343 61 V HA -0.178 3.946 4.120 0.007 0.000 0.247 61 V C 3.062 179.135 176.094 -0.036 0.000 1.051 61 V CA 2.194 64.435 62.300 -0.098 0.000 1.036 61 V CB -0.613 31.133 31.823 -0.128 0.000 0.654 61 V HN 0.351 nan 8.190 nan 0.000 0.451 62 S N 0.315 116.055 115.700 0.066 0.000 2.368 62 S HA -0.110 4.364 4.470 0.007 0.000 0.224 62 S C 2.249 176.891 174.600 0.069 0.000 1.029 62 S CA 1.317 59.584 58.200 0.112 0.000 0.988 62 S CB -0.499 62.761 63.200 0.100 0.000 0.838 62 S HN 0.642 nan 8.310 nan 0.000 0.462 63 A N 1.560 124.403 122.820 0.037 0.000 1.978 63 A HA -0.147 4.178 4.320 0.007 0.000 0.220 63 A C 1.879 179.476 177.584 0.022 0.000 1.170 63 A CA 1.345 53.394 52.037 0.020 0.000 0.636 63 A CB -0.485 18.522 19.000 0.012 0.000 0.810 63 A HN 0.552 nan 8.150 nan 0.000 0.448 64 E N -0.276 119.936 120.200 0.020 0.000 2.418 64 E HA -0.022 4.333 4.350 0.007 0.000 0.197 64 E C 1.286 177.906 176.600 0.033 0.000 1.026 64 E CA 0.741 57.149 56.400 0.014 0.000 0.862 64 E CB 0.002 29.694 29.700 -0.013 0.000 0.799 64 E HN 0.520 nan 8.360 nan 0.000 0.518 65 S N -0.946 114.791 115.700 0.061 0.000 2.556 65 S HA 0.162 4.636 4.470 0.007 0.000 0.216 65 S C 1.194 175.816 174.600 0.037 0.000 0.970 65 S CA 0.478 58.714 58.200 0.061 0.000 0.912 65 S CB 1.019 64.273 63.200 0.091 0.000 0.790 65 S HN 0.482 nan 8.310 nan 0.000 0.504 66 G N 1.201 110.019 108.800 0.031 0.000 2.157 66 G HA2 -0.245 3.719 3.960 0.007 0.000 0.248 66 G HA3 -0.245 3.719 3.960 0.007 0.000 0.248 66 G C 0.138 175.050 174.900 0.019 0.000 0.979 66 G CA -0.034 45.080 45.100 0.023 0.000 0.650 66 G HN 0.399 nan 8.290 nan 0.000 0.529 67 V N 3.257 123.185 119.914 0.023 0.000 2.509 67 V HA 0.282 4.406 4.120 0.007 0.000 0.297 67 V C -0.801 175.284 176.094 -0.016 0.000 1.014 67 V CA -0.387 61.925 62.300 0.020 0.000 1.127 67 V CB 0.565 32.413 31.823 0.041 0.000 0.925 67 V HN 0.347 nan 8.190 nan 0.000 0.480 68 P HA 0.180 nan 4.420 nan 0.000 0.271 68 P C -0.099 176.936 177.300 -0.441 0.000 1.216 68 P CA -0.007 62.962 63.100 -0.217 0.000 0.771 68 P CB 0.759 32.375 31.700 -0.139 0.000 0.864 69 T N -0.585 113.684 114.554 -0.474 0.000 2.934 69 T HA 0.546 4.900 4.350 0.007 0.000 0.283 69 T C -0.183 174.152 174.700 -0.609 0.000 1.005 69 T CA -0.450 61.449 62.100 -0.336 0.000 1.041 69 T CB 0.531 69.340 68.868 -0.098 0.000 1.042 69 T HN 0.164 nan 8.240 nan 0.000 0.505 70 F N -0.117 119.930 119.950 0.162 0.000 2.810 70 F HA 0.478 5.010 4.527 0.007 0.000 0.353 70 F C 0.865 176.718 175.800 0.088 0.000 1.227 70 F CA -0.848 57.254 58.000 0.169 0.000 1.210 70 F CB 0.523 39.704 39.000 0.301 0.000 1.039 70 F HN 0.310 nan 8.300 nan 0.000 0.509 71 R N -0.276 120.317 120.500 0.155 0.000 2.807 71 R HA 0.746 5.091 4.340 0.007 0.000 0.276 71 R C 0.162 176.491 176.300 0.049 0.000 0.979 71 R CA -0.516 55.640 56.100 0.094 0.000 0.928 71 R CB 2.071 32.450 30.300 0.132 0.000 1.191 71 R HN 0.294 nan 8.270 nan 0.000 0.471 72 G N 0.225 109.046 108.800 0.035 0.000 2.796 72 G HA2 -0.189 3.776 3.960 0.007 0.000 0.571 72 G HA3 -0.189 3.776 3.960 0.007 0.000 0.571 72 G C 0.510 175.483 174.900 0.120 0.000 1.370 72 G CA -0.223 44.916 45.100 0.065 0.000 0.856 72 G HN 0.704 nan 8.290 nan 0.000 0.538 73 A N -0.615 122.295 122.820 0.150 0.000 1.940 73 A HA 0.272 4.597 4.320 0.007 0.000 0.219 73 A C 2.607 180.347 177.584 0.261 0.000 1.176 73 A CA 2.667 54.836 52.037 0.220 0.000 0.631 73 A CB -0.664 18.406 19.000 0.117 0.000 0.814 73 A HN 2.400 nan 8.150 nan 0.000 0.446 74 G N -1.118 107.782 108.800 0.167 0.000 3.314 74 G HA2 0.380 4.344 3.960 0.007 0.000 0.238 74 G HA3 0.380 4.344 3.960 0.007 0.000 0.238 74 G C 0.687 175.674 174.900 0.145 0.000 1.184 74 G CA 0.609 45.795 45.100 0.144 0.000 0.806 74 G HN 0.747 nan 8.290 nan 0.000 0.536 75 G N 0.064 108.972 108.800 0.181 0.000 4.294 75 G HA2 0.444 4.408 3.960 0.007 0.000 0.301 75 G HA3 0.444 4.408 3.960 0.007 0.000 0.301 75 G C -0.829 174.189 174.900 0.197 0.000 1.321 75 G CA -0.432 44.717 45.100 0.082 0.000 1.190 75 G HN 0.223 nan 8.290 nan 0.000 0.600 76 Y N -0.839 119.623 120.300 0.271 0.000 2.409 76 Y HA 0.561 5.116 4.550 0.008 0.000 0.339 76 Y C -0.655 175.573 175.900 0.547 0.000 1.033 76 Y CA -1.441 56.867 58.100 0.346 0.000 1.094 76 Y CB 1.932 40.471 38.460 0.132 0.000 1.210 76 Y HN 0.263 nan 8.280 nan 0.000 0.456 77 W N 6.161 127.747 121.300 0.476 0.000 2.471 77 W HA 0.547 5.212 4.660 0.008 0.000 0.318 77 W C 0.084 176.743 176.519 0.233 0.000 1.034 77 W CA -0.998 56.541 57.345 0.323 0.000 1.224 77 W CB 0.582 30.198 29.460 0.259 0.000 1.335 77 W HN 0.761 nan 8.180 nan 0.000 0.452 78 R N 2.628 122.893 120.500 -0.391 0.000 3.812 78 R HA -0.367 3.977 4.340 0.007 0.000 0.448 78 R C 1.025 177.139 176.300 -0.310 0.000 0.241 78 R CA 2.272 58.108 56.100 -0.441 0.000 1.418 78 R CB -0.899 29.024 30.300 -0.627 0.000 0.951 78 R HN 0.594 nan 8.270 nan 0.000 0.584 79 K N -0.070 119.907 120.400 -0.704 0.000 2.404 79 K HA 0.115 4.439 4.320 0.007 0.000 0.194 79 K C -0.050 176.186 176.600 -0.606 0.000 1.023 79 K CA 0.372 56.115 56.287 -0.906 0.000 1.094 79 K CB 0.293 31.889 32.500 -1.507 0.000 0.841 79 K HN 0.204 nan 8.250 nan 0.000 0.523 80 W N 0.972 122.391 121.300 0.200 0.000 2.882 80 W HA 0.365 5.030 4.660 0.008 0.000 0.345 80 W C -0.062 176.387 176.519 -0.117 0.000 1.125 80 W CA -0.861 56.507 57.345 0.039 0.000 1.167 80 W CB 0.887 30.302 29.460 -0.075 0.000 1.431 80 W HN -0.136 nan 8.180 nan 0.000 0.543 81 Q N 0.121 119.871 119.800 -0.083 0.000 2.286 81 Q HA 0.534 4.879 4.340 0.007 0.000 0.250 81 Q C 1.065 176.976 176.000 -0.149 0.000 1.021 81 Q CA -0.537 55.158 55.803 -0.180 0.000 0.930 81 Q CB 1.816 30.338 28.738 -0.360 0.000 1.266 81 Q HN 0.538 nan 8.270 nan 0.000 0.491 82 A N 0.689 123.514 122.820 0.008 0.000 1.940 82 A HA -0.243 4.082 4.320 0.007 0.000 0.219 82 A C 1.851 179.328 177.584 -0.178 0.000 1.176 82 A CA 1.751 53.834 52.037 0.077 0.000 0.631 82 A CB -0.557 18.738 19.000 0.492 0.000 0.814 82 A HN 0.756 nan 8.150 nan 0.000 0.446 83 Q N -0.027 119.465 119.800 -0.514 0.000 2.364 83 Q HA -0.175 4.169 4.340 0.007 0.000 0.209 83 Q C 0.436 176.095 176.000 -0.569 0.000 0.977 83 Q CA 1.506 56.669 55.803 -1.067 0.000 0.885 83 Q CB -0.539 27.694 28.738 -0.841 0.000 0.941 83 Q HN 0.690 nan 8.270 nan 0.000 0.464 84 D N -0.196 119.995 120.400 -0.349 0.000 2.277 84 D HA 0.031 4.675 4.640 0.007 0.000 0.209 84 D C 1.566 177.641 176.300 -0.375 0.000 0.970 84 D CA 0.281 54.127 54.000 -0.257 0.000 0.874 84 D CB 0.421 41.201 40.800 -0.033 0.000 0.982 84 D HN 0.171 nan 8.370 nan 0.000 0.504 85 L N 0.429 121.377 121.223 -0.457 0.000 2.467 85 L HA 0.274 4.619 4.340 0.007 0.000 0.213 85 L C 1.242 177.834 176.870 -0.463 0.000 1.053 85 L CA 0.336 54.832 54.840 -0.574 0.000 0.847 85 L CB -0.610 40.841 42.059 -1.012 0.000 1.075 85 L HN -0.194 nan 8.230 nan 0.000 0.479 86 A N 0.462 123.117 122.820 -0.275 0.000 3.118 86 A HA 0.489 4.813 4.320 0.007 0.000 0.256 86 A C 0.311 177.697 177.584 -0.331 0.000 1.667 86 A CA 0.236 52.141 52.037 -0.220 0.000 1.338 86 A CB -1.289 17.979 19.000 0.447 0.000 1.127 86 A HN 0.337 nan 8.150 nan 0.000 0.634 87 T N -3.430 110.706 114.554 -0.698 0.000 2.903 87 T HA 0.587 4.941 4.350 0.007 0.000 0.299 87 T C -2.571 171.827 174.700 -0.504 0.000 1.093 87 T CA -1.665 60.231 62.100 -0.341 0.000 1.002 87 T CB 2.039 70.808 68.868 -0.165 0.000 1.127 87 T HN -0.048 nan 8.240 nan 0.000 0.488 88 P HA -0.065 nan 4.420 nan 0.000 0.216 88 P C 1.715 179.050 177.300 0.057 0.000 1.150 88 P CA 0.236 63.430 63.100 0.158 0.000 0.837 88 P CB 0.070 31.914 31.700 0.241 0.000 0.786 89 L N -0.232 120.986 121.223 -0.008 0.000 2.017 89 L HA -0.105 4.240 4.340 0.007 0.000 0.208 89 L C 2.193 179.037 176.870 -0.044 0.000 1.073 89 L CA 2.295 57.124 54.840 -0.017 0.000 0.745 89 L CB -1.858 40.173 42.059 -0.047 0.000 0.894 89 L HN -0.073 nan 8.230 nan 0.000 0.432 90 A N -1.068 121.669 122.820 -0.138 0.000 1.908 90 A HA -0.297 4.027 4.320 0.007 0.000 0.218 90 A C 2.240 179.748 177.584 -0.126 0.000 1.181 90 A CA 1.792 53.727 52.037 -0.171 0.000 0.627 90 A CB -1.050 17.765 19.000 -0.308 0.000 0.818 90 A HN 0.444 nan 8.150 nan 0.000 0.445 91 F N 0.817 120.574 119.950 -0.321 0.000 2.171 91 F HA -0.045 4.487 4.527 0.008 0.000 0.300 91 F C 2.514 178.286 175.800 -0.046 0.000 1.090 91 F CA 1.078 58.951 58.000 -0.212 0.000 1.293 91 F CB -0.327 38.526 39.000 -0.245 0.000 1.013 91 F HN 0.244 nan 8.300 nan 0.000 0.486 92 A N -1.279 121.577 122.820 0.059 0.000 1.930 92 A HA -0.241 4.083 4.320 0.007 0.000 0.217 92 A C 1.923 179.494 177.584 -0.021 0.000 1.175 92 A CA 1.987 54.038 52.037 0.023 0.000 0.627 92 A CB -1.099 17.958 19.000 0.095 0.000 0.815 92 A HN 0.616 nan 8.150 nan 0.000 0.443 93 H N -1.414 117.590 119.070 -0.110 0.000 2.465 93 H HA 0.168 4.729 4.556 0.007 0.000 0.289 93 H C 0.127 175.377 175.328 -0.130 0.000 1.022 93 H CA 1.268 57.254 56.048 -0.105 0.000 1.340 93 H CB 0.249 29.955 29.762 -0.094 0.000 1.437 93 H HN 0.385 nan 8.280 nan 0.000 0.539 94 N N -0.283 118.289 118.700 -0.214 0.000 2.732 94 N HA 0.083 4.828 4.740 0.007 0.000 0.235 94 N C -2.393 172.975 175.510 -0.236 0.000 1.466 94 N CA -1.245 51.655 53.050 -0.250 0.000 0.751 94 N CB 1.065 39.423 38.487 -0.215 0.000 1.317 94 N HN 0.149 nan 8.380 nan 0.000 0.525 95 P HA -0.103 nan 4.420 nan 0.000 0.220 95 P C 1.369 178.652 177.300 -0.028 0.000 1.148 95 P CA 0.833 63.652 63.100 -0.468 0.000 0.803 95 P CB 0.555 31.843 31.700 -0.686 0.000 0.782 96 S N -0.303 115.395 115.700 -0.004 0.000 2.356 96 S HA -0.164 4.310 4.470 0.007 0.000 0.223 96 S C 2.276 176.965 174.600 0.149 0.000 1.032 96 S CA 0.958 59.220 58.200 0.104 0.000 1.005 96 S CB -0.640 62.587 63.200 0.045 0.000 0.867 96 S HN 0.013 nan 8.310 nan 0.000 0.449 97 R N 0.190 120.725 120.500 0.058 0.000 2.075 97 R HA -0.037 4.307 4.340 0.007 0.000 0.232 97 R C 2.149 178.469 176.300 0.033 0.000 1.126 97 R CA 1.669 57.812 56.100 0.073 0.000 0.963 97 R CB -0.503 29.743 30.300 -0.089 0.000 0.858 97 R HN 0.380 nan 8.270 nan 0.000 0.435 98 V N -0.299 119.609 119.914 -0.009 0.000 2.343 98 V HA -0.266 3.858 4.120 0.007 0.000 0.247 98 V C 1.838 178.074 176.094 0.237 0.000 1.051 98 V CA 1.934 64.263 62.300 0.050 0.000 1.036 98 V CB -0.590 31.288 31.823 0.092 0.000 0.654 98 V HN 0.480 nan 8.190 nan 0.000 0.451 99 W N 0.222 121.682 121.300 0.265 0.000 2.388 99 W HA -0.115 4.550 4.660 0.008 0.000 0.294 99 W C 2.574 179.212 176.519 0.200 0.000 1.212 99 W CA 1.272 58.777 57.345 0.267 0.000 1.271 99 W CB -0.016 29.566 29.460 0.202 0.000 1.126 99 W HN 0.237 nan 8.180 nan 0.000 0.535 100 E N -0.391 120.047 120.200 0.396 0.000 2.058 100 E HA -0.279 4.075 4.350 0.007 0.000 0.194 100 E C 1.916 178.593 176.600 0.128 0.000 0.997 100 E CA 1.583 58.204 56.400 0.368 0.000 0.801 100 E CB -0.570 29.418 29.700 0.479 0.000 0.746 100 E HN 0.247 nan 8.360 nan 0.000 0.450 101 F N 0.589 120.131 119.950 -0.679 0.000 2.069 101 F HA -0.264 4.267 4.527 0.007 0.000 0.298 101 F C 1.861 177.232 175.800 -0.716 0.000 1.113 101 F CA 1.593 58.741 58.000 -1.421 0.000 1.214 101 F CB -0.596 37.514 39.000 -1.483 0.000 0.978 101 F HN 0.024 nan 8.300 nan 0.000 0.474 102 Y N -1.085 118.972 120.300 -0.404 0.000 2.314 102 Y HA -0.130 4.425 4.550 0.008 0.000 0.293 102 Y C 2.641 178.499 175.900 -0.071 0.000 1.129 102 Y CA 1.676 59.554 58.100 -0.369 0.000 1.201 102 Y CB -1.052 37.247 38.460 -0.269 0.000 0.999 102 Y HN 0.278 nan 8.280 nan 0.000 0.541 103 H N -0.977 118.225 119.070 0.219 0.000 2.321 103 H HA -0.275 4.285 4.556 0.007 0.000 0.300 103 H C 2.137 177.559 175.328 0.155 0.000 1.087 103 H CA 2.141 58.322 56.048 0.221 0.000 1.319 103 H CB -0.785 29.137 29.762 0.267 0.000 1.379 103 H HN 0.352 nan 8.280 nan 0.000 0.501 104 Y N 1.436 121.692 120.300 -0.073 0.000 2.081 104 Y HA -0.280 4.274 4.550 0.007 0.000 0.280 104 Y C 2.497 178.335 175.900 -0.103 0.000 1.163 104 Y CA 2.318 60.384 58.100 -0.057 0.000 1.135 104 Y CB -0.322 38.225 38.460 0.145 0.000 0.970 104 Y HN 0.146 nan 8.280 nan 0.000 0.498 105 R N -0.267 120.065 120.500 -0.280 0.000 2.096 105 R HA -0.120 4.225 4.340 0.007 0.000 0.235 105 R C 2.392 178.546 176.300 -0.243 0.000 1.127 105 R CA 1.607 57.522 56.100 -0.309 0.000 0.968 105 R CB -0.297 29.784 30.300 -0.366 0.000 0.861 105 R HN 0.353 nan 8.270 nan 0.000 0.440 106 R N 0.421 120.797 120.500 -0.207 0.000 2.096 106 R HA -0.104 4.240 4.340 0.007 0.000 0.235 106 R C 1.981 178.297 176.300 0.025 0.000 1.127 106 R CA 1.114 57.140 56.100 -0.124 0.000 0.968 106 R CB -0.042 30.243 30.300 -0.025 0.000 0.861 106 R HN 0.185 nan 8.270 nan 0.000 0.440 107 E N 0.264 120.379 120.200 -0.140 0.000 2.112 107 E HA -0.102 4.253 4.350 0.007 0.000 0.190 107 E C 2.159 178.699 176.600 -0.098 0.000 0.979 107 E CA 1.269 57.598 56.400 -0.118 0.000 0.814 107 E CB -0.175 29.386 29.700 -0.230 0.000 0.762 107 E HN 0.309 nan 8.360 nan 0.000 0.460 108 V N -1.242 118.542 119.914 -0.215 0.000 2.759 108 V HA -0.153 3.972 4.120 0.007 0.000 0.256 108 V C 2.046 178.112 176.094 -0.048 0.000 1.080 108 V CA 1.004 63.198 62.300 -0.177 0.000 1.101 108 V CB -0.554 31.072 31.823 -0.329 0.000 0.698 108 V HN 0.050 nan 8.190 nan 0.000 0.477 109 M N 1.783 121.396 119.600 0.023 0.000 2.358 109 M HA 0.020 4.504 4.480 0.007 0.000 0.264 109 M C 2.267 178.607 176.300 0.067 0.000 1.064 109 M CA 1.575 56.937 55.300 0.103 0.000 1.093 109 M CB -1.949 30.839 32.600 0.314 0.000 1.401 109 M HN 0.572 nan 8.290 nan 0.000 0.440 110 G N -0.161 108.669 108.800 0.050 0.000 2.479 110 G HA2 -0.172 3.792 3.960 0.007 0.000 0.220 110 G HA3 -0.172 3.792 3.960 0.007 0.000 0.220 110 G C 1.535 176.441 174.900 0.009 0.000 1.115 110 G CA 1.318 46.431 45.100 0.023 0.000 0.757 110 G HN 0.615 nan 8.290 nan 0.000 0.560 111 S N -0.938 114.768 115.700 0.010 0.000 2.540 111 S HA 0.320 4.794 4.470 0.007 0.000 0.218 111 S C 0.597 175.200 174.600 0.005 0.000 0.977 111 S CA -0.417 57.788 58.200 0.007 0.000 0.918 111 S CB 0.458 63.665 63.200 0.012 0.000 0.806 111 S HN 0.058 nan 8.310 nan 0.000 0.496 112 K N 2.222 122.625 120.400 0.005 0.000 2.143 112 K HA 0.543 4.867 4.320 0.007 0.000 0.272 112 K C -0.184 176.405 176.600 -0.018 0.000 1.001 112 K CA -0.140 56.147 56.287 0.001 0.000 0.915 112 K CB 0.869 33.375 32.500 0.010 0.000 1.047 112 K HN 0.257 nan 8.250 nan 0.000 0.458 113 E N 1.806 121.990 120.200 -0.026 0.000 2.336 113 E HA 0.415 4.770 4.350 0.007 0.000 0.267 113 E C -2.510 174.046 176.600 -0.074 0.000 0.906 113 E CA -2.272 54.099 56.400 -0.047 0.000 0.781 113 E CB 1.548 31.233 29.700 -0.026 0.000 1.261 113 E HN 0.201 nan 8.360 nan 0.000 0.436 114 P HA 0.013 nan 4.420 nan 0.000 0.268 114 P C -0.111 177.233 177.300 0.073 0.000 1.205 114 P CA 0.056 63.056 63.100 -0.167 0.000 0.771 114 P CB 0.478 32.063 31.700 -0.191 0.000 0.858 115 N N 1.403 120.283 118.700 0.301 0.000 2.418 115 N HA 0.229 4.974 4.740 0.007 0.000 0.283 115 N C 0.877 176.428 175.510 0.068 0.000 1.267 115 N CA -0.639 52.489 53.050 0.129 0.000 0.975 115 N CB 0.610 39.142 38.487 0.076 0.000 1.167 115 N HN 0.226 nan 8.380 nan 0.000 0.581 116 A N -0.448 122.376 122.820 0.007 0.000 2.019 116 A HA -0.024 4.301 4.320 0.007 0.000 0.219 116 A C 2.040 179.593 177.584 -0.052 0.000 1.164 116 A CA 1.751 53.777 52.037 -0.019 0.000 0.644 116 A CB -1.384 17.598 19.000 -0.031 0.000 0.805 116 A HN 0.831 nan 8.150 nan 0.000 0.449 117 G N -0.879 107.860 108.800 -0.102 0.000 2.414 117 G HA2 -0.178 3.787 3.960 0.007 0.000 0.215 117 G HA3 -0.178 3.787 3.960 0.007 0.000 0.215 117 G C 1.316 176.132 174.900 -0.141 0.000 1.188 117 G CA 1.128 46.122 45.100 -0.175 0.000 0.783 117 G HN 0.705 nan 8.290 nan 0.000 0.537 118 H N 0.380 119.407 119.070 -0.072 0.000 2.319 118 H HA -0.034 4.526 4.556 0.007 0.000 0.297 118 H C 2.928 178.253 175.328 -0.005 0.000 1.097 118 H CA 1.730 57.734 56.048 -0.073 0.000 1.285 118 H CB 0.025 29.679 29.762 -0.180 0.000 1.368 118 H HN 0.208 nan 8.280 nan 0.000 0.495 119 R N 0.320 120.882 120.500 0.104 0.000 2.073 119 R HA -0.098 4.247 4.340 0.007 0.000 0.234 119 R C 2.652 178.972 176.300 0.033 0.000 1.134 119 R CA 1.046 57.180 56.100 0.056 0.000 0.952 119 R CB -0.421 29.896 30.300 0.029 0.000 0.850 119 R HN 0.324 nan 8.270 nan 0.000 0.433 120 A N 1.368 124.189 122.820 0.001 0.000 1.902 120 A HA -0.151 4.174 4.320 0.007 0.000 0.217 120 A C 2.201 179.783 177.584 -0.005 0.000 1.181 120 A CA 1.270 53.294 52.037 -0.022 0.000 0.623 120 A CB -0.515 18.439 19.000 -0.077 0.000 0.818 120 A HN 0.191 nan 8.150 nan 0.000 0.443 121 I N -0.318 120.257 120.570 0.009 0.000 2.179 121 I HA -0.297 3.878 4.170 0.007 0.000 0.242 121 I C 2.930 179.089 176.117 0.071 0.000 1.088 121 I CA 1.212 62.537 61.300 0.042 0.000 1.357 121 I CB -0.239 37.816 38.000 0.092 0.000 1.051 121 I HN 0.358 nan 8.210 nan 0.000 0.409 122 A N 0.114 122.989 122.820 0.091 0.000 1.929 122 A HA -0.175 4.149 4.320 0.007 0.000 0.216 122 A C 2.174 179.789 177.584 0.052 0.000 1.176 122 A CA 1.430 53.514 52.037 0.079 0.000 0.628 122 A CB -0.461 18.591 19.000 0.087 0.000 0.816 122 A HN 0.430 nan 8.150 nan 0.000 0.444 123 E N -1.064 119.163 120.200 0.045 0.000 2.107 123 E HA -0.150 4.205 4.350 0.007 0.000 0.191 123 E C 2.015 178.645 176.600 0.050 0.000 0.982 123 E CA 0.967 57.390 56.400 0.037 0.000 0.809 123 E CB -0.387 29.330 29.700 0.028 0.000 0.756 123 E HN 0.668 nan 8.360 nan 0.000 0.459 124 C N 1.491 120.830 119.300 0.065 0.000 2.413 124 C HA -0.168 4.296 4.460 0.007 0.000 0.277 124 C C 2.617 177.658 174.990 0.085 0.000 1.265 124 C CA 1.275 60.356 59.018 0.106 0.000 1.752 124 C CB -0.673 27.148 27.740 0.135 0.000 1.998 124 C HN 0.479 nan 8.230 nan 0.000 0.489 125 E N 0.006 120.242 120.200 0.060 0.000 2.028 125 E HA -0.197 4.157 4.350 0.007 0.000 0.191 125 E C 2.187 178.799 176.600 0.021 0.000 0.988 125 E CA 2.164 58.586 56.400 0.037 0.000 0.799 125 E CB -0.184 29.534 29.700 0.030 0.000 0.755 125 E HN 0.841 nan 8.360 nan 0.000 0.447 126 T N -0.576 113.992 114.554 0.022 0.000 2.821 126 T HA -0.145 4.210 4.350 0.007 0.000 0.267 126 T C 2.019 176.726 174.700 0.011 0.000 1.046 126 T CA 1.040 63.148 62.100 0.013 0.000 1.139 126 T CB -0.315 68.561 68.868 0.014 0.000 0.871 126 T HN 0.080 nan 8.240 nan 0.000 0.454 127 R N 0.949 121.462 120.500 0.022 0.000 2.070 127 R HA 0.052 4.397 4.340 0.007 0.000 0.233 127 R C 2.439 178.743 176.300 0.006 0.000 1.137 127 R CA 1.210 57.322 56.100 0.021 0.000 0.945 127 R CB -0.472 29.854 30.300 0.044 0.000 0.845 127 R HN 0.422 nan 8.270 nan 0.000 0.430 128 L N -0.112 121.114 121.223 0.005 0.000 2.291 128 L HA -0.020 4.324 4.340 0.007 0.000 0.214 128 L C 2.470 179.321 176.870 -0.030 0.000 1.120 128 L CA 0.994 55.819 54.840 -0.026 0.000 0.799 128 L CB -0.722 41.318 42.059 -0.033 0.000 0.925 128 L HN 0.441 nan 8.230 nan 0.000 0.446 129 G N 1.628 110.416 108.800 -0.020 0.000 2.446 129 G HA2 -0.273 3.692 3.960 0.007 0.000 0.217 129 G HA3 -0.273 3.692 3.960 0.007 0.000 0.217 129 G C 1.416 176.302 174.900 -0.024 0.000 1.168 129 G CA 0.654 45.739 45.100 -0.025 0.000 0.771 129 G HN 0.532 nan 8.290 nan 0.000 0.551 130 K N 0.257 120.647 120.400 -0.018 0.000 2.591 130 K HA 0.161 4.485 4.320 0.007 0.000 0.197 130 K C 1.257 177.845 176.600 -0.021 0.000 1.026 130 K CA 0.486 56.763 56.287 -0.017 0.000 1.127 130 K CB 0.174 32.668 32.500 -0.011 0.000 0.871 130 K HN 0.359 nan 8.250 nan 0.000 0.507 131 Q N -0.173 119.611 119.800 -0.028 0.000 2.140 131 Q HA 0.132 4.476 4.340 0.007 0.000 0.227 131 Q C 0.107 176.084 176.000 -0.038 0.000 0.798 131 Q CA 0.189 55.971 55.803 -0.034 0.000 0.987 131 Q CB 1.527 30.238 28.738 -0.045 0.000 1.161 131 Q HN 0.606 nan 8.270 nan 0.000 0.480 132 G N 2.065 110.843 108.800 -0.037 0.000 2.171 132 G HA2 -0.268 3.697 3.960 0.007 0.000 0.238 132 G HA3 -0.268 3.697 3.960 0.007 0.000 0.238 132 G C -0.255 174.617 174.900 -0.047 0.000 1.039 132 G CA 0.026 45.103 45.100 -0.038 0.000 0.759 132 G HN 0.132 nan 8.290 nan 0.000 0.501 133 R N -0.975 119.491 120.500 -0.056 0.000 2.807 133 R HA 0.717 5.062 4.340 0.007 0.000 0.276 133 R C 0.077 176.330 176.300 -0.079 0.000 0.979 133 R CA -1.019 55.041 56.100 -0.066 0.000 0.928 133 R CB 1.675 31.928 30.300 -0.077 0.000 1.191 133 R HN 0.200 nan 8.270 nan 0.000 0.471 134 R N 1.733 122.168 120.500 -0.109 0.000 2.338 134 R HA 0.433 4.778 4.340 0.007 0.000 0.317 134 R C -1.269 174.983 176.300 -0.080 0.000 0.968 134 R CA -0.465 55.538 56.100 -0.161 0.000 0.849 134 R CB 1.281 31.339 30.300 -0.403 0.000 1.128 134 R HN 0.343 nan 8.270 nan 0.000 0.448 135 V N 5.441 125.330 119.914 -0.042 0.000 2.448 135 V HA 0.423 4.547 4.120 0.007 0.000 0.295 135 V C -0.676 175.414 176.094 -0.006 0.000 1.025 135 V CA -0.714 61.594 62.300 0.014 0.000 0.859 135 V CB 1.634 33.483 31.823 0.044 0.000 0.988 135 V HN 0.554 nan 8.190 nan 0.000 0.431 136 V N 6.197 126.122 119.914 0.018 0.000 2.735 136 V HA 0.657 4.782 4.120 0.007 0.000 0.310 136 V C -0.734 175.357 176.094 -0.004 0.000 1.061 136 V CA -0.354 61.947 62.300 0.003 0.000 0.913 136 V CB 2.499 34.330 31.823 0.013 0.000 1.005 136 V HN 0.616 nan 8.190 nan 0.000 0.428 137 V N 7.756 127.641 119.914 -0.048 0.000 2.370 137 V HA 0.533 4.658 4.120 0.007 0.000 0.283 137 V C -0.120 175.926 176.094 -0.079 0.000 1.023 137 V CA -0.379 61.855 62.300 -0.109 0.000 0.857 137 V CB 1.461 33.118 31.823 -0.276 0.000 0.985 137 V HN 0.685 nan 8.190 nan 0.000 0.443 138 I N 4.186 124.732 120.570 -0.039 0.000 2.362 138 I HA 0.595 4.769 4.170 0.007 0.000 0.289 138 I C 0.004 176.143 176.117 0.038 0.000 0.994 138 I CA -0.009 61.296 61.300 0.008 0.000 1.158 138 I CB 1.959 39.976 38.000 0.028 0.000 1.315 138 I HN 0.631 nan 8.210 nan 0.000 0.451 139 T N 4.082 118.663 114.554 0.044 0.000 2.923 139 T HA 0.286 4.640 4.350 0.007 0.000 0.311 139 T C -0.124 174.605 174.700 0.049 0.000 1.183 139 T CA -0.399 61.733 62.100 0.053 0.000 1.020 139 T CB 1.835 70.745 68.868 0.071 0.000 1.165 139 T HN 0.671 nan 8.240 nan 0.000 0.482 140 Q N 1.570 121.363 119.800 -0.012 0.000 2.282 140 Q HA 0.213 4.558 4.340 0.007 0.000 0.206 140 Q C 0.017 176.005 176.000 -0.020 0.000 0.878 140 Q CA -0.365 55.372 55.803 -0.111 0.000 0.944 140 Q CB 0.318 28.781 28.738 -0.458 0.000 1.100 140 Q HN 0.469 nan 8.270 nan 0.000 0.509 141 N N 1.860 120.595 118.700 0.059 0.000 2.492 141 N HA 0.042 4.786 4.740 0.007 0.000 0.262 141 N C 0.704 176.283 175.510 0.115 0.000 1.202 141 N CA 0.422 53.535 53.050 0.106 0.000 0.926 141 N CB 0.857 39.442 38.487 0.163 0.000 1.078 141 N HN 0.312 nan 8.380 nan 0.000 0.454 142 I N -2.111 118.519 120.570 0.100 0.000 4.009 142 I HA 0.251 4.425 4.170 0.007 0.000 0.331 142 I C 0.111 176.259 176.117 0.052 0.000 1.462 142 I CA -0.352 60.988 61.300 0.067 0.000 1.117 142 I CB 0.117 38.141 38.000 0.040 0.000 1.091 142 I HN 0.209 nan 8.210 nan 0.000 0.410 143 D N 0.249 120.710 120.400 0.101 0.000 2.360 143 D HA 0.007 4.651 4.640 0.007 0.000 0.210 143 D C 0.634 177.073 176.300 0.232 0.000 1.047 143 D CA -0.004 54.082 54.000 0.143 0.000 0.854 143 D CB -0.056 40.806 40.800 0.102 0.000 0.936 143 D HN 0.429 nan 8.370 nan 0.000 0.514 144 E N -0.702 119.614 120.200 0.193 0.000 3.170 144 E HA -0.226 4.128 4.350 0.007 0.000 0.284 144 E C 0.888 177.529 176.600 0.068 0.000 0.967 144 E CA 0.292 56.802 56.400 0.184 0.000 0.919 144 E CB -1.575 28.297 29.700 0.287 0.000 1.469 144 E HN 0.447 nan 8.360 nan 0.000 0.444 145 L N -0.067 121.120 121.223 -0.059 0.000 2.201 145 L HA -0.139 4.205 4.340 0.007 0.000 0.212 145 L C 2.400 179.057 176.870 -0.355 0.000 1.105 145 L CA 0.970 55.619 54.840 -0.318 0.000 0.775 145 L CB -0.420 41.251 42.059 -0.648 0.000 0.913 145 L HN 0.287 nan 8.230 nan 0.000 0.440 146 H N 0.748 119.769 119.070 -0.083 0.000 2.353 146 H HA -0.135 4.425 4.556 0.008 0.000 0.300 146 H C 2.344 177.686 175.328 0.023 0.000 1.090 146 H CA 1.762 57.840 56.048 0.051 0.000 1.327 146 H CB 0.008 29.843 29.762 0.122 0.000 1.383 146 H HN 0.445 nan 8.280 nan 0.000 0.508 147 R N 0.885 121.467 120.500 0.137 0.000 2.119 147 R HA -0.020 4.325 4.340 0.007 0.000 0.222 147 R C 1.780 178.096 176.300 0.027 0.000 1.088 147 R CA 0.564 56.714 56.100 0.082 0.000 0.984 147 R CB -0.038 30.314 30.300 0.087 0.000 0.884 147 R HN 0.027 nan 8.270 nan 0.000 0.447 148 K N 1.259 121.654 120.400 -0.009 0.000 2.103 148 K HA -0.043 4.281 4.320 0.007 0.000 0.207 148 K C 2.063 178.638 176.600 -0.041 0.000 1.048 148 K CA 1.567 57.825 56.287 -0.048 0.000 0.930 148 K CB -0.226 32.224 32.500 -0.083 0.000 0.716 148 K HN 0.338 nan 8.250 nan 0.000 0.444 149 A N -0.051 122.748 122.820 -0.034 0.000 2.119 149 A HA 0.125 4.450 4.320 0.007 0.000 0.216 149 A C 1.496 179.097 177.584 0.028 0.000 1.152 149 A CA 1.519 53.554 52.037 -0.002 0.000 0.708 149 A CB -0.111 18.904 19.000 0.026 0.000 0.805 149 A HN 0.430 nan 8.150 nan 0.000 0.460 150 G N -2.352 106.469 108.800 0.034 0.000 2.192 150 G HA2 -0.163 3.802 3.960 0.007 0.000 0.193 150 G HA3 -0.163 3.802 3.960 0.007 0.000 0.193 150 G C 0.317 175.245 174.900 0.046 0.000 0.999 150 G CA 0.090 45.209 45.100 0.031 0.000 0.659 150 G HN 0.495 nan 8.290 nan 0.000 0.503 151 T N 1.667 116.268 114.554 0.077 0.000 2.908 151 T HA 0.333 4.688 4.350 0.007 0.000 0.301 151 T C 1.302 176.030 174.700 0.047 0.000 1.019 151 T CA 0.509 62.654 62.100 0.074 0.000 1.152 151 T CB 1.349 70.286 68.868 0.114 0.000 0.966 151 T HN 0.134 nan 8.240 nan 0.000 0.540 152 K N 1.963 122.379 120.400 0.026 0.000 2.286 152 K HA 0.126 4.450 4.320 0.007 0.000 0.203 152 K C 0.463 177.066 176.600 0.006 0.000 1.078 152 K CA 0.301 56.596 56.287 0.015 0.000 0.957 152 K CB 0.099 32.602 32.500 0.005 0.000 1.018 152 K HN 0.345 nan 8.250 nan 0.000 0.484 153 N N 2.338 121.036 118.700 -0.005 0.000 2.819 153 N HA 0.024 4.769 4.740 0.007 0.000 0.284 153 N C -0.734 174.766 175.510 -0.017 0.000 1.196 153 N CA 0.109 53.149 53.050 -0.016 0.000 1.114 153 N CB -0.145 38.324 38.487 -0.029 0.000 1.437 153 N HN 0.025 nan 8.380 nan 0.000 0.518 154 L N 2.226 123.445 121.223 -0.007 0.000 2.349 154 L HA 0.455 4.800 4.340 0.007 0.000 0.278 154 L C -1.328 175.542 176.870 -0.000 0.000 0.996 154 L CA -0.714 54.120 54.840 -0.009 0.000 0.825 154 L CB 1.366 43.437 42.059 0.021 0.000 1.243 154 L HN 0.070 nan 8.230 nan 0.000 0.412 155 L N 5.034 126.251 121.223 -0.009 0.000 2.297 155 L HA 0.412 4.756 4.340 0.007 0.000 0.277 155 L C -0.002 176.882 176.870 0.024 0.000 1.040 155 L CA 0.120 54.962 54.840 0.003 0.000 0.867 155 L CB 0.921 42.972 42.059 -0.013 0.000 1.244 155 L HN 0.603 nan 8.230 nan 0.000 0.433 156 E N 3.818 124.042 120.200 0.040 0.000 1.861 156 E HA 0.101 4.455 4.350 0.007 0.000 0.263 156 E C 1.360 177.990 176.600 0.050 0.000 1.137 156 E CA -0.042 56.392 56.400 0.057 0.000 0.944 156 E CB 0.460 30.201 29.700 0.068 0.000 1.092 156 E HN 0.626 nan 8.360 nan 0.000 0.420 157 I N -0.928 119.686 120.570 0.073 0.000 3.564 157 I HA -0.038 4.136 4.170 0.007 0.000 0.294 157 I C 0.968 177.155 176.117 0.116 0.000 1.289 157 I CA 0.807 62.157 61.300 0.083 0.000 1.325 157 I CB 0.069 38.141 38.000 0.120 0.000 1.039 157 I HN 0.434 nan 8.210 nan 0.000 0.474 158 H N 1.361 120.389 119.070 -0.070 0.000 2.581 158 H HA 0.315 4.875 4.556 0.007 0.000 0.275 158 H C 1.192 176.400 175.328 -0.200 0.000 1.126 158 H CA 0.253 56.228 56.048 -0.121 0.000 1.097 158 H CB 0.549 30.269 29.762 -0.071 0.000 1.626 158 H HN 0.596 nan 8.280 nan 0.000 0.565 159 G N 1.132 109.839 108.800 -0.155 0.000 2.539 159 G HA2 -0.265 3.700 3.960 0.007 0.000 0.256 159 G HA3 -0.265 3.700 3.960 0.007 0.000 0.256 159 G C -0.448 174.393 174.900 -0.099 0.000 1.233 159 G CA 0.056 45.003 45.100 -0.255 0.000 0.936 159 G HN 0.427 nan 8.290 nan 0.000 0.571 160 S N -1.837 113.790 115.700 -0.122 0.000 2.533 160 S HA 0.580 5.054 4.470 0.007 0.000 0.271 160 S C 1.111 175.601 174.600 -0.184 0.000 1.143 160 S CA 0.245 58.403 58.200 -0.070 0.000 0.891 160 S CB 1.435 64.651 63.200 0.027 0.000 1.105 160 S HN 1.098 nan 8.310 nan 0.000 0.468 161 L N 2.328 123.372 121.223 -0.298 0.000 2.187 161 L HA 0.018 4.362 4.340 0.007 0.000 0.213 161 L C 0.457 176.941 176.870 -0.644 0.000 1.100 161 L CA 1.355 55.875 54.840 -0.534 0.000 0.765 161 L CB -0.335 41.225 42.059 -0.831 0.000 0.904 161 L HN 0.645 nan 8.230 nan 0.000 0.437 162 F N -0.199 119.642 119.950 -0.182 0.000 2.837 162 F HA 0.303 4.835 4.527 0.008 0.000 0.298 162 F C 0.448 176.035 175.800 -0.354 0.000 1.161 162 F CA -0.288 57.460 58.000 -0.421 0.000 1.353 162 F CB -0.134 38.304 39.000 -0.937 0.000 0.951 162 F HN -0.182 nan 8.300 nan 0.000 0.508 163 K N 0.012 120.371 120.400 -0.070 0.000 2.464 163 K HA 0.575 4.899 4.320 0.007 0.000 0.253 163 K C -0.301 176.307 176.600 0.013 0.000 0.933 163 K CA -0.739 55.542 56.287 -0.010 0.000 0.801 163 K CB 2.641 35.183 32.500 0.070 0.000 1.271 163 K HN 0.082 nan 8.250 nan 0.000 0.430 164 T N -0.872 113.692 114.554 0.015 0.000 2.932 164 T HA 0.596 4.951 4.350 0.007 0.000 0.289 164 T C -0.628 174.044 174.700 -0.047 0.000 1.039 164 T CA -0.993 61.131 62.100 0.040 0.000 1.024 164 T CB 1.964 70.892 68.868 0.100 0.000 1.090 164 T HN 0.579 nan 8.240 nan 0.000 0.496 165 R N 0.556 121.027 120.500 -0.049 0.000 2.532 165 R HA 0.576 4.920 4.340 0.007 0.000 0.297 165 R C -0.973 175.302 176.300 -0.042 0.000 0.984 165 R CA -0.736 55.302 56.100 -0.104 0.000 0.884 165 R CB 1.430 31.659 30.300 -0.119 0.000 1.182 165 R HN 0.936 nan 8.270 nan 0.000 0.442 166 C N 3.924 123.206 119.300 -0.031 0.000 2.576 166 C HA 0.182 4.646 4.460 0.007 0.000 0.401 166 C C 1.952 176.949 174.990 0.010 0.000 1.314 166 C CA 0.016 59.041 59.018 0.012 0.000 1.855 166 C CB 0.149 27.892 27.740 0.007 0.000 2.537 166 C HN 0.967 nan 8.230 nan 0.000 0.578 167 T N 1.679 116.266 114.554 0.055 0.000 3.160 167 T HA -0.031 4.324 4.350 0.007 0.000 0.257 167 T C 1.444 176.177 174.700 0.055 0.000 1.147 167 T CA 1.298 63.435 62.100 0.062 0.000 1.064 167 T CB 0.055 69.011 68.868 0.147 0.000 0.949 167 T HN 0.661 nan 8.240 nan 0.000 0.526 168 S N 0.292 116.019 115.700 0.045 0.000 2.541 168 S HA 0.048 4.523 4.470 0.007 0.000 0.219 168 S C 2.090 176.699 174.600 0.016 0.000 1.025 168 S CA 0.437 58.657 58.200 0.034 0.000 0.917 168 S CB -0.464 62.758 63.200 0.037 0.000 0.859 168 S HN 0.832 nan 8.310 nan 0.000 0.584 169 C N 0.812 120.117 119.300 0.008 0.000 2.799 169 C HA 0.648 5.112 4.460 0.007 0.000 0.267 169 C C 1.932 176.911 174.990 -0.018 0.000 1.257 169 C CA 0.202 59.217 59.018 -0.004 0.000 1.702 169 C CB -0.721 27.016 27.740 -0.005 0.000 1.934 169 C HN 0.858 nan 8.230 nan 0.000 0.594 170 G N 1.048 109.833 108.800 -0.024 0.000 2.189 170 G HA2 -0.238 3.726 3.960 0.007 0.000 0.267 170 G HA3 -0.238 3.726 3.960 0.007 0.000 0.267 170 G C 0.071 174.926 174.900 -0.076 0.000 0.975 170 G CA 0.377 45.449 45.100 -0.048 0.000 0.644 170 G HN 0.817 nan 8.290 nan 0.000 0.537 171 V N 0.783 120.659 119.914 -0.064 0.000 2.599 171 V HA 0.314 4.439 4.120 0.007 0.000 0.300 171 V C 1.026 177.044 176.094 -0.127 0.000 1.034 171 V CA 0.090 62.342 62.300 -0.080 0.000 1.115 171 V CB 1.611 33.404 31.823 -0.051 0.000 0.934 171 V HN 0.271 nan 8.190 nan 0.000 0.485 172 V N 5.188 124.995 119.914 -0.179 0.000 2.370 172 V HA 0.737 4.862 4.120 0.007 0.000 0.279 172 V C 0.378 176.374 176.094 -0.163 0.000 1.029 172 V CA -0.221 61.911 62.300 -0.280 0.000 0.870 172 V CB 1.231 32.754 31.823 -0.500 0.000 0.984 172 V HN 1.018 nan 8.190 nan 0.000 0.451 173 A N 4.135 126.885 122.820 -0.117 0.000 2.386 173 A HA 0.725 5.049 4.320 0.007 0.000 0.311 173 A C -0.312 177.260 177.584 -0.021 0.000 1.068 173 A CA -0.756 51.253 52.037 -0.048 0.000 0.743 173 A CB 0.965 19.951 19.000 -0.023 0.000 1.258 173 A HN 0.789 nan 8.150 nan 0.000 0.429 174 E N 1.539 121.749 120.200 0.017 0.000 2.360 174 E HA 0.191 4.545 4.350 0.007 0.000 0.269 174 E C -0.765 175.861 176.600 0.044 0.000 1.022 174 E CA -0.139 56.286 56.400 0.042 0.000 0.887 174 E CB 0.708 30.499 29.700 0.150 0.000 0.990 174 E HN 0.475 nan 8.360 nan 0.000 0.426 175 N N 2.997 121.672 118.700 -0.041 0.000 2.571 175 N HA 0.090 4.834 4.740 0.007 0.000 0.286 175 N C -1.427 174.078 175.510 -0.009 0.000 1.138 175 N CA -0.182 52.885 53.050 0.028 0.000 0.859 175 N CB 0.584 39.098 38.487 0.045 0.000 1.414 175 N HN 0.436 nan 8.380 nan 0.000 0.529 176 Y N 1.014 121.400 120.300 0.143 0.000 2.531 176 Y HA 0.236 4.791 4.550 0.008 0.000 0.249 176 Y C 0.776 176.738 175.900 0.103 0.000 1.168 176 Y CA -0.442 57.729 58.100 0.118 0.000 1.226 176 Y CB 0.528 38.934 38.460 -0.090 0.000 1.177 176 Y HN 0.328 nan 8.280 nan 0.000 0.527 177 K N 1.670 122.199 120.400 0.215 0.000 2.451 177 K HA 0.118 4.442 4.320 0.007 0.000 0.280 177 K C -0.036 176.660 176.600 0.159 0.000 1.020 177 K CA 0.253 56.627 56.287 0.146 0.000 1.008 177 K CB 0.531 33.087 32.500 0.093 0.000 0.917 177 K HN 0.016 nan 8.250 nan 0.000 0.478 178 S N 6.128 121.912 115.700 0.139 0.000 2.640 178 S HA 0.489 4.963 4.470 0.007 0.000 0.320 178 S C -2.374 172.305 174.600 0.131 0.000 1.097 178 S CA -1.406 56.889 58.200 0.159 0.000 1.092 178 S CB 0.554 63.838 63.200 0.140 0.000 0.988 178 S HN 0.685 nan 8.310 nan 0.000 0.470 179 P HA 0.322 nan 4.420 nan 0.000 0.279 179 P C 1.147 178.509 177.300 0.103 0.000 1.252 179 P CA -0.761 62.470 63.100 0.219 0.000 0.811 179 P CB 0.812 32.608 31.700 0.160 0.000 1.035 180 I N 0.358 120.988 120.570 0.100 0.000 2.264 180 I HA -0.167 4.007 4.170 0.007 0.000 0.248 180 I C 0.652 176.699 176.117 -0.116 0.000 1.111 180 I CA 1.395 62.685 61.300 -0.016 0.000 1.382 180 I CB 0.038 37.994 38.000 -0.072 0.000 1.060 180 I HN 0.526 nan 8.210 nan 0.000 0.418 181 C N -3.458 115.745 119.300 -0.161 0.000 3.090 181 C HA 0.525 4.990 4.460 0.007 0.000 0.305 181 C C -1.648 173.272 174.990 -0.117 0.000 1.292 181 C CA -1.571 57.358 59.018 -0.149 0.000 1.482 181 C CB 0.750 28.363 27.740 -0.212 0.000 1.897 181 C HN 0.005 nan 8.230 nan 0.000 0.469 182 P HA -0.009 nan 4.420 nan 0.000 0.220 182 P C 1.578 178.844 177.300 -0.057 0.000 1.148 182 P CA 2.505 65.576 63.100 -0.048 0.000 0.803 182 P CB 0.007 31.687 31.700 -0.032 0.000 0.782 183 A N -0.916 121.856 122.820 -0.080 0.000 2.067 183 A HA -0.074 4.251 4.320 0.007 0.000 0.219 183 A C 1.936 179.468 177.584 -0.086 0.000 1.158 183 A CA 1.044 53.040 52.037 -0.068 0.000 0.661 183 A CB -1.381 17.578 19.000 -0.069 0.000 0.801 183 A HN 0.172 nan 8.150 nan 0.000 0.452 184 L N -0.296 120.824 121.223 -0.171 0.000 2.591 184 L HA 0.092 4.437 4.340 0.007 0.000 0.228 184 L C 1.099 177.843 176.870 -0.210 0.000 1.133 184 L CA -0.186 54.475 54.840 -0.299 0.000 0.880 184 L CB 0.043 41.699 42.059 -0.671 0.000 1.033 184 L HN 0.249 nan 8.230 nan 0.000 0.450 185 S N 0.468 116.132 115.700 -0.059 0.000 2.670 185 S HA 0.185 4.660 4.470 0.007 0.000 0.308 185 S C 1.335 175.999 174.600 0.107 0.000 1.232 185 S CA 0.847 59.081 58.200 0.056 0.000 1.126 185 S CB -0.123 63.101 63.200 0.040 0.000 0.897 185 S HN 0.675 nan 8.310 nan 0.000 0.508 186 G N 4.300 113.215 108.800 0.192 0.000 2.179 186 G HA2 -0.204 3.760 3.960 0.007 0.000 0.260 186 G HA3 -0.204 3.760 3.960 0.007 0.000 0.260 186 G C 0.259 175.290 174.900 0.219 0.000 0.977 186 G CA 0.337 45.548 45.100 0.185 0.000 0.641 186 G HN 0.620 nan 8.290 nan 0.000 0.533 187 K N -0.186 120.368 120.400 0.256 0.000 2.209 187 K HA 0.621 4.945 4.320 0.007 0.000 0.238 187 K C 1.424 178.303 176.600 0.464 0.000 1.028 187 K CA 0.200 56.654 56.287 0.280 0.000 0.935 187 K CB 0.380 32.992 32.500 0.187 0.000 1.162 187 K HN 1.246 nan 8.250 nan 0.000 0.485 188 G N -0.635 108.459 108.800 0.491 0.000 2.141 188 G HA2 -0.259 3.706 3.960 0.007 0.000 0.242 188 G HA3 -0.259 3.706 3.960 0.007 0.000 0.242 188 G C 0.280 175.538 174.900 0.597 0.000 0.982 188 G CA 0.218 45.725 45.100 0.677 0.000 0.662 188 G HN 0.782 nan 8.290 nan 0.000 0.527 189 A N 0.695 123.710 122.820 0.326 0.000 2.567 189 A HA 0.521 4.846 4.320 0.007 0.000 0.240 189 A C 0.020 177.498 177.584 -0.178 0.000 1.053 189 A CA 0.319 52.428 52.037 0.120 0.000 0.755 189 A CB 0.494 19.533 19.000 0.066 0.000 0.978 189 A HN 0.218 nan 8.150 nan 0.000 0.507 190 P HA 0.010 nan 4.420 nan 0.000 0.235 190 P C 0.037 177.043 177.300 -0.490 0.000 1.177 190 P CA 0.425 63.127 63.100 -0.662 0.000 0.785 190 P CB 0.086 31.480 31.700 -0.509 0.000 0.885 191 E N 2.265 122.292 120.200 -0.289 0.000 2.331 191 E HA 0.254 4.609 4.350 0.007 0.000 0.272 191 E C -2.410 174.030 176.600 -0.267 0.000 1.036 191 E CA -2.791 53.479 56.400 -0.217 0.000 0.864 191 E CB -0.211 29.418 29.700 -0.120 0.000 1.035 191 E HN 0.175 nan 8.360 nan 0.000 0.408 192 P HA 0.108 nan 4.420 nan 0.000 0.274 192 P C 0.746 177.935 177.300 -0.185 0.000 1.231 192 P CA 0.582 63.523 63.100 -0.264 0.000 0.790 192 P CB 0.709 32.243 31.700 -0.276 0.000 0.951 193 G N 0.823 109.525 108.800 -0.163 0.000 2.217 193 G HA2 -0.203 3.761 3.960 0.007 0.000 0.246 193 G HA3 -0.203 3.761 3.960 0.007 0.000 0.246 193 G C 0.228 175.082 174.900 -0.078 0.000 0.990 193 G CA 0.111 45.148 45.100 -0.104 0.000 0.627 193 G HN 0.648 nan 8.290 nan 0.000 0.522 194 T N 2.199 116.693 114.554 -0.101 0.000 2.784 194 T HA 0.371 4.725 4.350 0.007 0.000 0.291 194 T C 0.532 175.218 174.700 -0.022 0.000 0.942 194 T CA 0.375 62.436 62.100 -0.066 0.000 1.161 194 T CB 1.224 70.030 68.868 -0.104 0.000 0.885 194 T HN 0.517 nan 8.240 nan 0.000 0.534 195 Q N 3.087 122.891 119.800 0.006 0.000 2.315 195 Q HA -0.053 4.291 4.340 0.007 0.000 0.289 195 Q C 0.053 176.090 176.000 0.061 0.000 1.044 195 Q CA -0.085 55.737 55.803 0.031 0.000 0.920 195 Q CB 0.459 29.213 28.738 0.028 0.000 1.214 195 Q HN 0.546 nan 8.270 nan 0.000 0.392 196 D N 2.092 122.539 120.400 0.078 0.000 2.493 196 D HA -0.045 4.599 4.640 0.007 0.000 0.240 196 D C 0.477 176.827 176.300 0.084 0.000 1.142 196 D CA 0.482 54.542 54.000 0.100 0.000 0.872 196 D CB 1.125 41.976 40.800 0.085 0.000 1.173 196 D HN 0.758 nan 8.370 nan 0.000 0.467 197 A N 2.362 125.247 122.820 0.108 0.000 1.940 197 A HA -0.154 4.171 4.320 0.007 0.000 0.219 197 A C 1.260 178.876 177.584 0.053 0.000 1.176 197 A CA 1.147 53.236 52.037 0.087 0.000 0.631 197 A CB -0.108 18.959 19.000 0.110 0.000 0.814 197 A HN 0.639 nan 8.150 nan 0.000 0.446 198 S N -1.227 114.501 115.700 0.046 0.000 3.614 198 S HA -0.165 4.310 4.470 0.007 0.000 0.360 198 S C 0.086 174.690 174.600 0.007 0.000 1.023 198 S CA 0.724 58.933 58.200 0.016 0.000 1.114 198 S CB -1.829 61.377 63.200 0.010 0.000 0.907 198 S HN 0.529 nan 8.310 nan 0.000 0.470 199 I N 2.814 123.392 120.570 0.014 0.000 2.517 199 I HA 0.134 4.308 4.170 0.007 0.000 0.285 199 I C -1.332 174.776 176.117 -0.014 0.000 1.106 199 I CA -1.772 59.528 61.300 -0.000 0.000 1.402 199 I CB 0.218 38.217 38.000 -0.002 0.000 1.399 199 I HN 0.049 nan 8.210 nan 0.000 0.535 200 P HA -0.058 nan 4.420 nan 0.000 0.267 200 P C 1.099 178.382 177.300 -0.028 0.000 1.200 200 P CA -0.150 62.935 63.100 -0.025 0.000 0.772 200 P CB 0.719 32.407 31.700 -0.021 0.000 0.855 201 V N 0.644 120.540 119.914 -0.030 0.000 2.453 201 V HA -0.270 3.855 4.120 0.007 0.000 0.252 201 V C 1.822 177.906 176.094 -0.016 0.000 1.068 201 V CA 1.881 64.167 62.300 -0.023 0.000 1.070 201 V CB -1.706 30.102 31.823 -0.026 0.000 0.664 201 V HN 0.340 nan 8.190 nan 0.000 0.461 202 E N 0.715 120.905 120.200 -0.018 0.000 2.265 202 E HA -0.097 4.257 4.350 0.007 0.000 0.196 202 E C 1.995 178.576 176.600 -0.031 0.000 0.996 202 E CA 1.242 57.631 56.400 -0.018 0.000 0.832 202 E CB -0.301 29.390 29.700 -0.015 0.000 0.756 202 E HN 0.684 nan 8.360 nan 0.000 0.491 203 K N -0.366 120.010 120.400 -0.040 0.000 2.358 203 K HA 0.220 4.544 4.320 0.007 0.000 0.200 203 K C 0.108 176.652 176.600 -0.094 0.000 1.030 203 K CA -0.192 56.061 56.287 -0.057 0.000 1.097 203 K CB 0.550 33.023 32.500 -0.044 0.000 0.862 203 K HN 0.034 nan 8.250 nan 0.000 0.534 204 L N 1.529 122.692 121.223 -0.101 0.000 2.479 204 L HA 0.218 4.562 4.340 0.007 0.000 0.249 204 L C -2.140 174.573 176.870 -0.262 0.000 1.178 204 L CA -2.251 52.471 54.840 -0.196 0.000 0.811 204 L CB 0.052 42.045 42.059 -0.110 0.000 1.187 204 L HN -0.212 nan 8.230 nan 0.000 0.480 205 P HA 0.066 nan 4.420 nan 0.000 0.262 205 P C -1.139 176.072 177.300 -0.149 0.000 1.199 205 P CA 0.138 63.002 63.100 -0.394 0.000 0.763 205 P CB 0.456 31.719 31.700 -0.728 0.000 0.790 206 R N 2.531 122.975 120.500 -0.092 0.000 2.460 206 R HA 0.351 4.695 4.340 0.007 0.000 0.303 206 R C -0.505 175.787 176.300 -0.013 0.000 0.968 206 R CA -0.937 55.146 56.100 -0.028 0.000 0.889 206 R CB 0.416 30.698 30.300 -0.030 0.000 1.123 206 R HN 0.473 nan 8.270 nan 0.000 0.455 207 C N 2.685 121.991 119.300 0.011 0.000 2.634 207 C HA 0.056 4.520 4.460 0.007 0.000 0.418 207 C C 0.847 175.837 174.990 -0.001 0.000 1.373 207 C CA 0.123 59.146 59.018 0.008 0.000 1.756 207 C CB -0.479 27.271 27.740 0.016 0.000 2.589 207 C HN 0.810 nan 8.230 nan 0.000 0.602 208 E N 2.017 122.214 120.200 -0.005 0.000 2.476 208 E HA 0.057 4.412 4.350 0.007 0.000 0.196 208 E C 0.202 176.799 176.600 -0.004 0.000 1.029 208 E CA -0.092 56.304 56.400 -0.006 0.000 0.896 208 E CB 0.232 29.928 29.700 -0.007 0.000 1.012 208 E HN 0.709 nan 8.360 nan 0.000 0.475 209 E N 1.304 121.502 120.200 -0.004 0.000 2.384 209 E HA 0.122 4.476 4.350 0.007 0.000 0.266 209 E C -0.069 176.529 176.600 -0.003 0.000 1.012 209 E CA -0.109 56.289 56.400 -0.004 0.000 0.901 209 E CB 0.880 30.577 29.700 -0.006 0.000 0.967 209 E HN 0.136 nan 8.360 nan 0.000 0.435 210 A N 2.211 125.030 122.820 -0.003 0.000 2.561 210 A HA 0.290 4.615 4.320 0.007 0.000 0.251 210 A C 1.364 178.947 177.584 -0.001 0.000 1.062 210 A CA 0.869 52.905 52.037 -0.002 0.000 0.761 210 A CB -0.553 18.445 19.000 -0.002 0.000 0.986 210 A HN 0.816 nan 8.150 nan 0.000 0.510 211 G N 0.755 109.555 108.800 -0.000 0.000 2.162 211 G HA2 -0.366 3.599 3.960 0.007 0.000 0.260 211 G HA3 -0.366 3.599 3.960 0.007 0.000 0.260 211 G C 1.149 176.051 174.900 0.003 0.000 0.976 211 G CA 0.942 46.043 45.100 0.001 0.000 0.655 211 G HN 1.454 nan 8.290 nan 0.000 0.533 212 C N -0.540 118.762 119.300 0.003 0.000 3.047 212 C HA 0.528 4.992 4.460 0.007 0.000 0.286 212 C C 2.889 177.884 174.990 0.010 0.000 1.337 212 C CA 2.480 61.502 59.018 0.007 0.000 1.696 212 C CB -0.848 26.896 27.740 0.006 0.000 2.160 212 C HN 2.324 nan 8.230 nan 0.000 0.545 213 G N 0.136 108.941 108.800 0.009 0.000 2.166 213 G HA2 -0.087 3.878 3.960 0.007 0.000 0.260 213 G HA3 -0.087 3.878 3.960 0.007 0.000 0.260 213 G C 0.489 175.401 174.900 0.020 0.000 0.986 213 G CA 0.683 45.789 45.100 0.010 0.000 0.683 213 G HN 1.159 nan 8.290 nan 0.000 0.527 214 G N -0.905 107.912 108.800 0.029 0.000 2.636 214 G HA2 0.521 4.486 3.960 0.007 0.000 0.246 214 G HA3 0.521 4.486 3.960 0.007 0.000 0.246 214 G C 0.235 175.178 174.900 0.072 0.000 1.216 214 G CA -0.031 45.098 45.100 0.048 0.000 0.854 214 G HN 1.091 nan 8.290 nan 0.000 0.572 215 L N 0.805 122.095 121.223 0.113 0.000 2.360 215 L HA 0.384 4.728 4.340 0.007 0.000 0.276 215 L C 0.202 177.223 176.870 0.252 0.000 1.121 215 L CA -0.154 54.796 54.840 0.184 0.000 0.845 215 L CB 0.373 42.568 42.059 0.226 0.000 1.143 215 L HN 0.332 nan 8.230 nan 0.000 0.452 216 L N 5.917 127.309 121.223 0.281 0.000 2.395 216 L HA 0.518 4.863 4.340 0.007 0.000 0.269 216 L C 0.359 177.606 176.870 0.628 0.000 1.133 216 L CA -0.547 54.494 54.840 0.334 0.000 0.812 216 L CB 0.679 42.886 42.059 0.246 0.000 1.125 216 L HN 0.717 nan 8.230 nan 0.000 0.452 217 R N 2.171 122.819 120.500 0.247 0.000 2.832 217 R HA 0.650 4.995 4.340 0.007 0.000 0.271 217 R C -2.837 173.272 176.300 -0.319 0.000 0.996 217 R CA -2.169 53.783 56.100 -0.246 0.000 0.977 217 R CB 0.979 30.772 30.300 -0.845 0.000 1.168 217 R HN 0.226 nan 8.270 nan 0.000 0.482 218 P HA -0.036 nan 4.420 nan 0.000 0.268 218 P C -0.881 176.059 177.300 -0.600 0.000 1.204 218 P CA 0.037 62.737 63.100 -0.667 0.000 0.768 218 P CB 0.433 31.451 31.700 -1.137 0.000 0.842 219 H N 3.245 122.049 119.070 -0.444 0.000 2.998 219 H HA 0.368 4.928 4.556 0.007 0.000 0.241 219 H C -0.904 174.166 175.328 -0.430 0.000 1.852 219 H CA -0.036 55.767 56.048 -0.410 0.000 1.419 219 H CB -1.057 28.558 29.762 -0.245 0.000 1.793 219 H HN -0.024 nan 8.280 nan 0.000 0.553 220 V N 3.998 123.450 119.914 -0.771 0.000 2.841 220 V HA 0.194 4.318 4.120 0.007 0.000 0.310 220 V C -0.412 175.183 176.094 -0.832 0.000 1.090 220 V CA -1.117 60.774 62.300 -0.683 0.000 0.930 220 V CB 2.496 34.020 31.823 -0.497 0.000 1.014 220 V HN 0.256 nan 8.190 nan 0.000 0.425 221 V N 3.588 123.052 119.914 -0.750 0.000 2.508 221 V HA 0.216 4.340 4.120 0.007 0.000 0.281 221 V C -0.320 175.517 176.094 -0.428 0.000 1.041 221 V CA -0.239 61.615 62.300 -0.743 0.000 1.016 221 V CB 0.599 31.834 31.823 -0.981 0.000 0.984 221 V HN 0.723 nan 8.190 nan 0.000 0.478 222 W N 3.007 124.156 121.300 -0.252 0.000 2.497 222 W HA 0.545 5.209 4.660 0.006 0.000 0.359 222 W C 0.102 176.600 176.519 -0.036 0.000 1.131 222 W CA -2.123 55.175 57.345 -0.079 0.000 1.280 222 W CB 0.533 29.981 29.460 -0.020 0.000 1.319 222 W HN 0.383 nan 8.180 nan 0.000 0.626 223 F N 1.375 121.481 119.950 0.260 0.000 2.608 223 F HA 0.278 4.810 4.527 0.007 0.000 0.380 223 F C 1.531 177.403 175.800 0.121 0.000 1.083 223 F CA 2.250 60.338 58.000 0.147 0.000 1.266 223 F CB -0.091 38.954 39.000 0.074 0.000 1.076 223 F HN 0.634 nan 8.300 nan 0.000 0.574 224 G N 1.797 110.740 108.800 0.239 0.000 2.157 224 G HA2 -0.248 3.716 3.960 0.007 0.000 0.248 224 G HA3 -0.248 3.716 3.960 0.007 0.000 0.248 224 G C -0.152 174.823 174.900 0.124 0.000 0.979 224 G CA -0.241 44.953 45.100 0.156 0.000 0.650 224 G HN 0.597 nan 8.290 nan 0.000 0.529 225 E N -0.008 120.260 120.200 0.114 0.000 2.238 225 E HA 0.403 4.758 4.350 0.007 0.000 0.267 225 E C -0.338 176.288 176.600 0.042 0.000 0.887 225 E CA -1.001 55.435 56.400 0.060 0.000 0.769 225 E CB 1.164 30.875 29.700 0.019 0.000 1.187 225 E HN 0.110 nan 8.360 nan 0.000 0.416 226 N N 1.675 120.394 118.700 0.032 0.000 2.424 226 N HA 0.168 4.912 4.740 0.007 0.000 0.257 226 N C -0.637 174.870 175.510 -0.006 0.000 1.250 226 N CA -0.264 52.812 53.050 0.044 0.000 0.946 226 N CB 0.615 39.129 38.487 0.045 0.000 1.175 226 N HN 0.258 nan 8.380 nan 0.000 0.477 227 L N 1.042 122.273 121.223 0.014 0.000 2.472 227 L HA 0.091 4.436 4.340 0.007 0.000 0.260 227 L C 1.092 177.951 176.870 -0.019 0.000 1.209 227 L CA 0.272 55.103 54.840 -0.014 0.000 0.817 227 L CB 0.070 42.147 42.059 0.031 0.000 1.106 227 L HN 0.521 nan 8.230 nan 0.000 0.479 228 D N 2.234 122.615 120.400 -0.033 0.000 2.533 228 D HA -0.049 4.596 4.640 0.007 0.000 0.236 228 D C -1.747 174.551 176.300 -0.003 0.000 1.137 228 D CA -0.846 53.144 54.000 -0.016 0.000 0.867 228 D CB 1.453 42.248 40.800 -0.009 0.000 1.170 228 D HN 0.283 nan 8.370 nan 0.000 0.474 229 P HA -0.113 nan 4.420 nan 0.000 0.216 229 P C 0.887 178.186 177.300 -0.001 0.000 1.150 229 P CA 1.503 64.606 63.100 0.004 0.000 0.837 229 P CB 0.118 31.820 31.700 0.004 0.000 0.786 230 A N -0.721 122.096 122.820 -0.004 0.000 1.968 230 A HA -0.128 4.196 4.320 0.007 0.000 0.217 230 A C 2.126 179.702 177.584 -0.013 0.000 1.169 230 A CA 1.067 53.099 52.037 -0.009 0.000 0.638 230 A CB -1.351 17.644 19.000 -0.008 0.000 0.812 230 A HN 0.024 nan 8.150 nan 0.000 0.446 231 I N -0.644 119.920 120.570 -0.009 0.000 2.179 231 I HA -0.193 3.981 4.170 0.007 0.000 0.242 231 I C 2.357 178.459 176.117 -0.025 0.000 1.088 231 I CA 1.265 62.559 61.300 -0.011 0.000 1.357 231 I CB -1.067 36.933 38.000 0.000 0.000 1.051 231 I HN 0.262 nan 8.210 nan 0.000 0.409 232 L N 0.680 121.895 121.223 -0.014 0.000 2.156 232 L HA -0.120 4.225 4.340 0.007 0.000 0.208 232 L C 2.461 179.300 176.870 -0.053 0.000 1.095 232 L CA 1.508 56.333 54.840 -0.025 0.000 0.770 232 L CB -0.830 41.240 42.059 0.019 0.000 0.914 232 L HN 0.283 nan 8.230 nan 0.000 0.439 233 E N -0.713 119.467 120.200 -0.033 0.000 2.153 233 E HA -0.277 4.077 4.350 0.007 0.000 0.194 233 E C 1.991 178.560 176.600 -0.051 0.000 0.988 233 E CA 1.286 57.666 56.400 -0.034 0.000 0.811 233 E CB 0.073 29.761 29.700 -0.019 0.000 0.746 233 E HN 0.618 nan 8.360 nan 0.000 0.466 234 E N -0.320 119.846 120.200 -0.057 0.000 2.112 234 E HA -0.114 4.240 4.350 0.007 0.000 0.190 234 E C 2.094 178.634 176.600 -0.100 0.000 0.979 234 E CA 0.763 57.123 56.400 -0.066 0.000 0.814 234 E CB 0.264 29.934 29.700 -0.050 0.000 0.762 234 E HN 0.127 nan 8.360 nan 0.000 0.460 235 V N 1.978 121.802 119.914 -0.150 0.000 2.287 235 V HA -0.282 3.842 4.120 0.007 0.000 0.248 235 V C 1.929 177.860 176.094 -0.273 0.000 1.053 235 V CA 2.211 64.343 62.300 -0.280 0.000 1.027 235 V CB -0.507 31.028 31.823 -0.480 0.000 0.646 235 V HN 0.311 nan 8.190 nan 0.000 0.447 236 D N -0.622 119.656 120.400 -0.202 0.000 2.123 236 D HA -0.178 4.466 4.640 0.007 0.000 0.196 236 D C 2.319 178.580 176.300 -0.065 0.000 0.992 236 D CA 1.293 55.214 54.000 -0.132 0.000 0.833 236 D CB -0.266 40.491 40.800 -0.071 0.000 0.954 236 D HN 0.327 nan 8.370 nan 0.000 0.455 237 R N 0.667 121.137 120.500 -0.051 0.000 2.083 237 R HA -0.141 4.203 4.340 0.007 0.000 0.237 237 R C 1.908 178.203 176.300 -0.008 0.000 1.137 237 R CA 1.226 57.313 56.100 -0.021 0.000 0.951 237 R CB 0.124 30.377 30.300 -0.079 0.000 0.851 237 R HN 0.100 nan 8.270 nan 0.000 0.434 238 E N 0.726 120.903 120.200 -0.039 0.000 2.077 238 E HA -0.197 4.157 4.350 0.007 0.000 0.193 238 E C 2.162 178.693 176.600 -0.115 0.000 0.989 238 E CA 1.081 57.478 56.400 -0.005 0.000 0.800 238 E CB -0.249 29.470 29.700 0.031 0.000 0.746 238 E HN 0.430 nan 8.360 nan 0.000 0.452 239 L N 0.450 121.603 121.223 -0.116 0.000 2.083 239 L HA -0.134 4.210 4.340 0.007 0.000 0.209 239 L C 2.470 179.285 176.870 -0.092 0.000 1.083 239 L CA 1.152 55.923 54.840 -0.115 0.000 0.752 239 L CB -0.518 41.461 42.059 -0.133 0.000 0.899 239 L HN 0.060 nan 8.230 nan 0.000 0.433 240 A N -1.166 121.635 122.820 -0.032 0.000 2.067 240 A HA -0.142 4.182 4.320 0.007 0.000 0.217 240 A C 1.597 179.092 177.584 -0.148 0.000 1.156 240 A CA 1.082 53.094 52.037 -0.041 0.000 0.683 240 A CB -0.515 18.499 19.000 0.024 0.000 0.808 240 A HN 0.450 nan 8.150 nan 0.000 0.455 241 H N -1.595 117.335 119.070 -0.235 0.000 2.705 241 H HA 0.162 4.722 4.556 0.006 0.000 0.269 241 H C 0.939 175.965 175.328 -0.502 0.000 0.998 241 H CA -0.248 55.638 56.048 -0.269 0.000 1.193 241 H CB -0.121 29.559 29.762 -0.137 0.000 1.485 241 H HN 0.611 nan 8.280 nan 0.000 0.521 242 C N 0.362 119.353 119.300 -0.515 0.000 2.605 242 C HA 0.222 4.687 4.460 0.007 0.000 0.404 242 C C 1.039 175.955 174.990 -0.123 0.000 1.284 242 C CA -0.626 58.130 59.018 -0.437 0.000 2.199 242 C CB 1.223 28.795 27.740 -0.279 0.000 2.647 242 C HN 0.375 nan 8.230 nan 0.000 0.604 243 D N 0.687 121.084 120.400 -0.006 0.000 2.366 243 D HA 0.249 4.893 4.640 0.007 0.000 0.205 243 D C -0.035 176.271 176.300 0.010 0.000 1.022 243 D CA 0.626 54.633 54.000 0.012 0.000 0.868 243 D CB 0.129 40.959 40.800 0.050 0.000 0.953 243 D HN 0.556 nan 8.370 nan 0.000 0.514 244 L N 0.026 121.277 121.223 0.047 0.000 2.549 244 L HA 0.375 4.720 4.340 0.007 0.000 0.259 244 L C -2.073 174.881 176.870 0.139 0.000 0.934 244 L CA -0.924 53.966 54.840 0.084 0.000 0.865 244 L CB 1.906 44.034 42.059 0.115 0.000 1.352 244 L HN -0.065 nan 8.230 nan 0.000 0.410 245 C N 5.709 125.109 119.300 0.167 0.000 2.379 245 C HA 0.789 5.254 4.460 0.007 0.000 0.323 245 C C -0.798 174.363 174.990 0.285 0.000 1.262 245 C CA -0.747 58.383 59.018 0.187 0.000 1.581 245 C CB 0.390 28.209 27.740 0.131 0.000 2.221 245 C HN 0.784 nan 8.230 nan 0.000 0.497 246 L N 6.178 127.568 121.223 0.279 0.000 2.329 246 L HA 0.743 5.088 4.340 0.007 0.000 0.279 246 L C -0.702 176.317 176.870 0.249 0.000 1.014 246 L CA -0.647 54.394 54.840 0.336 0.000 0.814 246 L CB 1.716 43.932 42.059 0.261 0.000 1.257 246 L HN 0.398 nan 8.230 nan 0.000 0.424 247 V N 3.623 123.715 119.914 0.295 0.000 2.409 247 V HA 0.380 4.504 4.120 0.007 0.000 0.290 247 V C -0.411 175.825 176.094 0.236 0.000 1.017 247 V CA -0.646 61.780 62.300 0.210 0.000 0.841 247 V CB 2.246 34.169 31.823 0.167 0.000 1.003 247 V HN 0.508 nan 8.190 nan 0.000 0.426 248 V N 4.826 124.834 119.914 0.156 0.000 2.483 248 V HA 0.811 4.935 4.120 0.007 0.000 0.297 248 V C 0.829 176.972 176.094 0.081 0.000 1.027 248 V CA 0.678 63.058 62.300 0.134 0.000 0.855 248 V CB 1.055 32.883 31.823 0.008 0.000 0.995 248 V HN 1.520 nan 8.190 nan 0.000 0.424 249 G N 4.423 113.275 108.800 0.086 0.000 2.273 249 G HA2 -0.211 3.754 3.960 0.007 0.000 0.280 249 G HA3 -0.211 3.754 3.960 0.007 0.000 0.280 249 G C 0.225 175.156 174.900 0.052 0.000 1.047 249 G CA 0.680 45.815 45.100 0.058 0.000 0.869 249 G HN 1.866 nan 8.290 nan 0.000 0.502 250 T N -1.705 112.885 114.554 0.058 0.000 2.771 250 T HA 0.738 5.093 4.350 0.007 0.000 0.281 250 T C 0.652 175.373 174.700 0.036 0.000 0.982 250 T CA 0.399 62.522 62.100 0.037 0.000 0.978 250 T CB 1.848 70.733 68.868 0.028 0.000 0.930 250 T HN 1.420 nan 8.240 nan 0.000 0.447 251 S N 2.729 118.445 115.700 0.027 0.000 2.634 251 S HA 0.257 4.731 4.470 0.007 0.000 0.261 251 S C 1.593 176.206 174.600 0.022 0.000 1.271 251 S CA -0.118 58.100 58.200 0.031 0.000 0.985 251 S CB 0.702 63.925 63.200 0.037 0.000 0.968 251 S HN 1.115 nan 8.310 nan 0.000 0.568 252 S N -0.161 115.556 115.700 0.028 0.000 2.489 252 S HA -0.055 4.420 4.470 0.007 0.000 0.228 252 S C 1.415 176.035 174.600 0.035 0.000 0.995 252 S CA 0.514 58.729 58.200 0.026 0.000 0.934 252 S CB -0.916 62.300 63.200 0.025 0.000 0.771 252 S HN 1.320 nan 8.310 nan 0.000 0.522 253 V N -1.737 118.203 119.914 0.044 0.000 3.578 253 V HA 0.480 4.604 4.120 0.007 0.000 0.290 253 V C 0.804 176.942 176.094 0.073 0.000 1.376 253 V CA -0.497 61.843 62.300 0.065 0.000 1.083 253 V CB -0.384 31.486 31.823 0.077 0.000 0.911 253 V HN 0.292 nan 8.190 nan 0.000 0.433 254 V N 1.954 121.885 119.914 0.030 0.000 2.585 254 V HA 0.367 4.492 4.120 0.007 0.000 0.296 254 V C -0.593 175.486 176.094 -0.025 0.000 1.035 254 V CA 0.165 62.453 62.300 -0.020 0.000 1.084 254 V CB 0.796 32.577 31.823 -0.070 0.000 0.953 254 V HN 0.607 nan 8.190 nan 0.000 0.483 255 Y N 8.119 128.312 120.300 -0.178 0.000 2.457 255 Y HA 0.601 5.154 4.550 0.005 0.000 0.343 255 Y C -2.006 173.797 175.900 -0.162 0.000 0.994 255 Y CA -1.901 56.097 58.100 -0.170 0.000 1.031 255 Y CB 2.832 41.239 38.460 -0.088 0.000 1.246 255 Y HN 0.534 nan 8.280 nan 0.000 0.449 256 P HA 0.099 nan 4.420 nan 0.000 0.249 256 P C 0.752 177.324 177.300 -1.214 0.000 1.229 256 P CA 0.968 63.194 63.100 -1.457 0.000 0.788 256 P CB 0.198 31.266 31.700 -1.054 0.000 1.072 257 A N 1.222 123.426 122.820 -1.027 0.000 2.032 257 A HA -0.098 4.226 4.320 0.007 0.000 0.221 257 A C 2.312 179.422 177.584 -0.790 0.000 1.165 257 A CA 1.837 53.162 52.037 -1.186 0.000 0.645 257 A CB -1.283 17.438 19.000 -0.466 0.000 0.807 257 A HN 0.269 nan 8.150 nan 0.000 0.453 258 A N -0.875 121.663 122.820 -0.470 0.000 2.119 258 A HA 0.058 4.382 4.320 0.007 0.000 0.217 258 A C 2.036 179.514 177.584 -0.177 0.000 1.153 258 A CA 1.312 53.219 52.037 -0.217 0.000 0.692 258 A CB -0.481 18.467 19.000 -0.087 0.000 0.799 258 A HN 0.557 nan 8.150 nan 0.000 0.458 259 M N -1.501 117.921 119.600 -0.297 0.000 2.506 259 M HA 0.077 4.562 4.480 0.007 0.000 0.260 259 M C 1.196 177.550 176.300 0.090 0.000 1.104 259 M CA 0.587 55.833 55.300 -0.091 0.000 1.112 259 M CB -0.210 32.349 32.600 -0.068 0.000 1.401 259 M HN 0.392 nan 8.290 nan 0.000 0.473 260 F N 0.971 120.902 119.950 -0.033 0.000 2.128 260 F HA 0.022 4.552 4.527 0.006 0.000 0.295 260 F C 2.742 178.540 175.800 -0.004 0.000 1.100 260 F CA 0.982 58.968 58.000 -0.024 0.000 1.260 260 F CB -1.565 37.418 39.000 -0.028 0.000 1.009 260 F HN 0.089 nan 8.300 nan 0.000 0.476 261 A N 0.598 123.535 122.820 0.196 0.000 1.877 261 A HA -0.097 4.227 4.320 0.007 0.000 0.216 261 A C -0.027 177.606 177.584 0.081 0.000 1.186 261 A CA 1.401 53.512 52.037 0.123 0.000 0.620 261 A CB -2.060 17.005 19.000 0.107 0.000 0.822 261 A HN 0.217 nan 8.150 nan 0.000 0.443 262 P HA -0.264 nan 4.420 nan 0.000 0.216 262 P C 1.544 178.869 177.300 0.042 0.000 1.154 262 P CA 2.017 65.144 63.100 0.044 0.000 0.865 262 P CB -0.209 31.515 31.700 0.040 0.000 0.789 263 Q N -1.308 118.529 119.800 0.061 0.000 2.311 263 Q HA -0.034 4.311 4.340 0.007 0.000 0.203 263 Q C 1.730 177.743 176.000 0.022 0.000 0.954 263 Q CA 0.988 56.817 55.803 0.043 0.000 0.885 263 Q CB -1.041 27.730 28.738 0.056 0.000 0.963 263 Q HN 0.044 nan 8.270 nan 0.000 0.471 264 V N 1.529 121.461 119.914 0.030 0.000 2.358 264 V HA -0.221 3.904 4.120 0.007 0.000 0.246 264 V C 2.528 178.620 176.094 -0.003 0.000 1.047 264 V CA 1.775 64.079 62.300 0.008 0.000 1.035 264 V CB -0.862 30.976 31.823 0.024 0.000 0.658 264 V HN 0.569 nan 8.190 nan 0.000 0.452 265 A N 0.095 122.919 122.820 0.005 0.000 1.933 265 A HA -0.101 4.223 4.320 0.007 0.000 0.218 265 A C 2.402 179.975 177.584 -0.019 0.000 1.175 265 A CA 1.872 53.901 52.037 -0.012 0.000 0.628 265 A CB -0.769 18.226 19.000 -0.008 0.000 0.814 265 A HN 0.578 nan 8.150 nan 0.000 0.444 266 A N -0.324 122.491 122.820 -0.009 0.000 2.076 266 A HA -0.180 4.145 4.320 0.007 0.000 0.220 266 A C 2.166 179.739 177.584 -0.018 0.000 1.160 266 A CA 1.602 53.633 52.037 -0.010 0.000 0.653 266 A CB -0.428 18.571 19.000 -0.001 0.000 0.801 266 A HN 0.570 nan 8.150 nan 0.000 0.455 267 R N -2.025 118.461 120.500 -0.024 0.000 2.193 267 R HA 0.163 4.508 4.340 0.007 0.000 0.213 267 R C 1.474 177.752 176.300 -0.037 0.000 1.055 267 R CA 0.696 56.776 56.100 -0.034 0.000 0.995 267 R CB -0.055 30.218 30.300 -0.044 0.000 0.893 267 R HN 0.704 nan 8.270 nan 0.000 0.459 268 G N -0.021 108.756 108.800 -0.039 0.000 2.179 268 G HA2 -0.218 3.747 3.960 0.007 0.000 0.220 268 G HA3 -0.218 3.747 3.960 0.007 0.000 0.220 268 G C 0.066 174.925 174.900 -0.069 0.000 0.990 268 G CA -0.202 44.871 45.100 -0.046 0.000 0.646 268 G HN 0.101 nan 8.290 nan 0.000 0.517 269 V N 2.541 122.414 119.914 -0.068 0.000 2.555 269 V HA 0.402 4.526 4.120 0.007 0.000 0.286 269 V C -1.442 174.591 176.094 -0.103 0.000 1.044 269 V CA -1.068 61.181 62.300 -0.087 0.000 1.026 269 V CB 1.209 32.997 31.823 -0.058 0.000 0.981 269 V HN 0.159 nan 8.190 nan 0.000 0.480 270 P HA 0.197 nan 4.420 nan 0.000 0.271 270 P C -0.842 176.479 177.300 0.036 0.000 1.220 270 P CA 0.012 63.018 63.100 -0.157 0.000 0.768 270 P CB 0.600 32.065 31.700 -0.391 0.000 0.848 271 V N 3.134 123.095 119.914 0.079 0.000 2.409 271 V HA 0.613 4.737 4.120 0.007 0.000 0.291 271 V C 0.115 176.362 176.094 0.254 0.000 1.020 271 V CA -0.719 61.678 62.300 0.161 0.000 0.848 271 V CB 1.472 33.351 31.823 0.092 0.000 0.990 271 V HN 0.627 nan 8.190 nan 0.000 0.430 272 A N 3.960 127.009 122.820 0.382 0.000 2.258 272 A HA 0.654 4.978 4.320 0.007 0.000 0.316 272 A C -0.208 177.466 177.584 0.149 0.000 1.279 272 A CA -0.500 51.749 52.037 0.353 0.000 0.876 272 A CB 0.577 19.900 19.000 0.538 0.000 1.170 272 A HN 0.846 nan 8.150 nan 0.000 0.520 273 E N 2.167 122.338 120.200 -0.047 0.000 2.200 273 E HA 0.478 4.832 4.350 0.007 0.000 0.283 273 E C -1.621 174.787 176.600 -0.320 0.000 1.015 273 E CA -0.229 56.153 56.400 -0.031 0.000 0.819 273 E CB 0.519 30.268 29.700 0.081 0.000 1.081 273 E HN 0.510 nan 8.360 nan 0.000 0.397 274 F N 5.152 125.080 119.950 -0.036 0.000 2.359 274 F HA 0.222 4.754 4.527 0.007 0.000 0.370 274 F C 0.428 176.175 175.800 -0.090 0.000 1.077 274 F CA -0.940 57.014 58.000 -0.077 0.000 1.136 274 F CB 0.640 39.614 39.000 -0.045 0.000 1.387 274 F HN 0.369 nan 8.300 nan 0.000 0.468 275 N N 1.458 120.120 118.700 -0.063 0.000 2.466 275 N HA 0.376 5.121 4.740 0.007 0.000 0.294 275 N C -0.259 175.277 175.510 0.043 0.000 1.129 275 N CA -0.315 52.755 53.050 0.033 0.000 0.931 275 N CB 1.548 40.116 38.487 0.134 0.000 1.193 275 N HN 0.276 nan 8.380 nan 0.000 0.500 287 F N 1.520 121.406 119.950 -0.106 0.000 2.576 287 F HA 0.455 4.987 4.527 0.007 0.000 0.313 287 F C -0.281 175.212 175.800 -0.511 0.000 1.078 287 F CA -0.787 56.996 58.000 -0.362 0.000 0.921 287 F CB 2.050 40.807 39.000 -0.405 0.000 1.232 287 F HN 0.491 nan 8.300 nan 0.000 0.459 288 H N 1.626 120.315 119.070 -0.635 0.000 2.744 288 H HA 0.632 5.193 4.556 0.007 0.000 0.339 288 H C -1.886 172.946 175.328 -0.827 0.000 1.004 288 H CA -0.911 54.785 56.048 -0.587 0.000 1.257 288 H CB 0.908 30.495 29.762 -0.290 0.000 1.552 288 H HN 0.386 nan 8.280 nan 0.000 0.522 289 F N 3.177 122.693 119.950 -0.724 0.000 2.460 289 F HA 0.320 4.851 4.527 0.007 0.000 0.341 289 F C 0.140 175.663 175.800 -0.461 0.000 1.130 289 F CA -0.716 56.968 58.000 -0.527 0.000 0.962 289 F CB 1.867 40.484 39.000 -0.639 0.000 1.171 289 F HN 0.479 nan 8.300 nan 0.000 0.436 290 Q N 1.603 121.358 119.800 -0.075 0.000 2.222 290 Q HA 0.725 5.069 4.340 0.007 0.000 0.252 290 Q C 0.117 176.138 176.000 0.034 0.000 0.926 290 Q CA -0.172 55.615 55.803 -0.026 0.000 0.899 290 Q CB 1.901 30.684 28.738 0.075 0.000 1.250 290 Q HN 1.003 nan 8.270 nan 0.000 0.441 291 G N 2.474 111.295 108.800 0.036 0.000 2.423 291 G HA2 -0.090 3.875 3.960 0.007 0.000 0.684 291 G HA3 -0.090 3.875 3.960 0.007 0.000 0.684 291 G C -2.993 171.927 174.900 0.033 0.000 1.309 291 G CA -1.314 43.807 45.100 0.035 0.000 0.950 291 G HN 0.512 nan 8.290 nan 0.000 0.587 292 P HA 0.204 nan 4.420 nan 0.000 0.264 292 P C 1.648 178.942 177.300 -0.010 0.000 1.183 292 P CA 0.373 63.475 63.100 0.003 0.000 0.763 292 P CB 0.455 32.152 31.700 -0.005 0.000 0.807 293 C N 1.610 120.892 119.300 -0.030 0.000 2.419 293 C HA -0.003 4.461 4.460 0.007 0.000 0.281 293 C C 2.482 177.401 174.990 -0.118 0.000 1.336 293 C CA 1.123 60.093 59.018 -0.080 0.000 1.770 293 C CB -1.831 25.837 27.740 -0.119 0.000 1.929 293 C HN 0.604 nan 8.230 nan 0.000 0.509 294 G N -0.400 108.345 108.800 -0.090 0.000 2.598 294 G HA2 0.029 3.993 3.960 0.007 0.000 0.215 294 G HA3 0.029 3.993 3.960 0.007 0.000 0.215 294 G C 1.687 176.549 174.900 -0.064 0.000 1.131 294 G CA 1.359 46.412 45.100 -0.079 0.000 0.785 294 G HN 0.548 nan 8.290 nan 0.000 0.539 295 T N -0.260 114.263 114.554 -0.053 0.000 3.042 295 T HA 0.001 4.355 4.350 0.007 0.000 0.245 295 T C 2.754 177.420 174.700 -0.057 0.000 1.029 295 T CA 1.761 63.835 62.100 -0.042 0.000 1.120 295 T CB -0.073 68.783 68.868 -0.020 0.000 0.917 295 T HN 0.451 nan 8.240 nan 0.000 0.467 296 T N 0.133 114.653 114.554 -0.056 0.000 2.983 296 T HA 0.237 4.591 4.350 0.007 0.000 0.250 296 T C 2.042 176.644 174.700 -0.164 0.000 1.037 296 T CA 0.235 62.297 62.100 -0.064 0.000 1.142 296 T CB -0.567 68.344 68.868 0.072 0.000 0.876 296 T HN 0.232 nan 8.240 nan 0.000 0.455 297 L N 1.294 122.372 121.223 -0.241 0.000 2.083 297 L HA 0.053 4.397 4.340 0.007 0.000 0.209 297 L C -0.452 176.253 176.870 -0.275 0.000 1.083 297 L CA 1.172 55.779 54.840 -0.387 0.000 0.752 297 L CB -1.410 40.390 42.059 -0.432 0.000 0.899 297 L HN 0.238 nan 8.230 nan 0.000 0.433 298 P HA -0.213 nan 4.420 nan 0.000 0.215 298 P C 1.391 178.607 177.300 -0.140 0.000 1.157 298 P CA 1.369 64.389 63.100 -0.132 0.000 0.868 298 P CB 0.108 31.755 31.700 -0.089 0.000 0.788 299 E N -0.769 119.343 120.200 -0.147 0.000 2.152 299 E HA -0.098 4.256 4.350 0.007 0.000 0.192 299 E C 1.901 178.380 176.600 -0.201 0.000 0.983 299 E CA 0.879 57.194 56.400 -0.141 0.000 0.818 299 E CB -0.404 29.223 29.700 -0.123 0.000 0.758 299 E HN 0.062 nan 8.360 nan 0.000 0.467 300 A N 0.429 123.072 122.820 -0.294 0.000 1.930 300 A HA -0.002 4.322 4.320 0.007 0.000 0.215 300 A C 1.753 179.048 177.584 -0.482 0.000 1.176 300 A CA 0.625 52.428 52.037 -0.390 0.000 0.632 300 A CB -0.096 18.583 19.000 -0.535 0.000 0.819 300 A HN 0.261 nan 8.150 nan 0.000 0.445 301 L N -0.209 120.732 121.223 -0.470 0.000 2.791 301 L HA 0.337 4.681 4.340 0.007 0.000 0.239 301 L C 1.067 177.812 176.870 -0.208 0.000 1.203 301 L CA -0.288 54.216 54.840 -0.560 0.000 1.002 301 L CB -0.459 41.434 42.059 -0.277 0.000 1.295 301 L HN 0.362 nan 8.230 nan 0.000 0.504 302 A N 0.000 122.727 122.820 -0.155 0.000 2.254 302 A HA 0.000 4.324 4.320 0.007 0.000 0.244 302 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 302 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486