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 1wvc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKAVILAGG LGTRLSEETI VKPKPMVEIG GKPILWHIMK MYSVHGIKDF DATA SEQUENCE IICCGYKGYV IKEYFANYFL HMSDVTFHMA ENRMEVHHKR VEPWNVTLVD DATA SEQUENCE TGDSSMTGGR LKRVAEYVKD DEAFLFTYGD GVADLDIKAT IDFHKAHGKK DATA SEQUENCE ATLTATFPPG RXGALDIQAG QVRSFQXXXK GDGAMINGGF FVLNPSVIDL DATA SEQUENCE IDNDATTWEQ EPLMTLAQQG ELMAFEHPGF WQPMDTLRDK VYLEGLWEKG DATA SEQUENCE KAPWKTWE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 S N 0.558 116.266 115.700 0.013 0.000 2.700 3 S HA 0.288 4.759 4.470 0.000 0.000 0.272 3 S C 0.090 174.614 174.600 -0.127 0.000 1.052 3 S CA -0.050 58.129 58.200 -0.035 0.000 1.317 3 S CB -0.028 63.152 63.200 -0.033 0.000 1.212 3 S HN 0.601 nan 8.310 nan 0.000 0.675 4 K N 1.683 122.027 120.400 -0.094 0.000 2.164 4 K HA 0.825 5.145 4.320 0.000 0.000 0.258 4 K C -0.919 175.594 176.600 -0.144 0.000 0.951 4 K CA -0.292 55.886 56.287 -0.182 0.000 0.844 4 K CB 1.919 34.352 32.500 -0.112 0.000 1.099 4 K HN 0.300 nan 8.250 nan 0.000 0.435 5 A N 2.157 124.778 122.820 -0.332 0.000 2.330 5 A HA 0.534 4.854 4.320 0.000 0.000 0.313 5 A C -0.864 176.625 177.584 -0.159 0.000 1.124 5 A CA -0.735 51.117 52.037 -0.307 0.000 0.774 5 A CB 0.935 19.422 19.000 -0.854 0.000 1.198 5 A HN 0.429 nan 8.150 nan 0.000 0.465 6 V N 3.865 123.777 119.914 -0.004 0.000 2.370 6 V HA 0.440 4.560 4.120 0.000 0.000 0.283 6 V C -0.288 175.798 176.094 -0.013 0.000 1.023 6 V CA -0.099 62.217 62.300 0.027 0.000 0.857 6 V CB 0.837 32.751 31.823 0.152 0.000 0.985 6 V HN 0.704 nan 8.190 nan 0.000 0.443 7 I N 5.496 126.007 120.570 -0.098 0.000 2.418 7 I HA 0.404 4.574 4.170 0.000 0.000 0.287 7 I C -0.351 175.696 176.117 -0.116 0.000 1.008 7 I CA -0.580 60.626 61.300 -0.156 0.000 1.104 7 I CB 1.908 39.816 38.000 -0.152 0.000 1.264 7 I HN 0.371 nan 8.210 nan 0.000 0.438 8 L N 5.761 126.896 121.223 -0.146 0.000 2.410 8 L HA 0.352 4.692 4.340 0.000 0.000 0.273 8 L C 0.866 177.732 176.870 -0.008 0.000 1.152 8 L CA 0.215 55.022 54.840 -0.054 0.000 0.855 8 L CB 0.899 42.938 42.059 -0.033 0.000 1.129 8 L HN 0.846 nan 8.230 nan 0.000 0.463 9 A N 2.106 124.936 122.820 0.017 0.000 2.596 9 A HA 0.318 4.638 4.320 0.000 0.000 0.276 9 A C 1.201 178.827 177.584 0.070 0.000 0.962 9 A CA 0.277 52.337 52.037 0.037 0.000 1.010 9 A CB 0.209 19.221 19.000 0.021 0.000 1.220 9 A HN 0.804 nan 8.150 nan 0.000 0.549 10 G N 0.158 109.004 108.800 0.077 0.000 2.985 10 G HA2 0.389 4.349 3.960 0.000 0.000 0.209 10 G HA3 0.389 4.349 3.960 0.000 0.000 0.209 10 G C 0.838 175.817 174.900 0.133 0.000 1.165 10 G CA 0.639 45.803 45.100 0.107 0.000 0.776 10 G HN 0.748 nan 8.290 nan 0.000 0.541 11 G N -0.214 108.649 108.800 0.105 0.000 2.699 11 G HA2 0.293 4.254 3.960 0.000 0.000 0.246 11 G HA3 0.293 4.254 3.960 0.000 0.000 0.246 11 G C 0.958 175.871 174.900 0.022 0.000 1.219 11 G CA -0.616 44.520 45.100 0.059 0.000 0.866 11 G HN 0.143 nan 8.290 nan 0.000 0.572 12 L N 0.792 121.923 121.223 -0.154 0.000 2.313 12 L HA 0.120 4.460 4.340 0.000 0.000 0.214 12 L C 2.325 178.987 176.870 -0.348 0.000 1.119 12 L CA 0.805 55.356 54.840 -0.481 0.000 0.809 12 L CB -0.511 41.331 42.059 -0.362 0.000 0.933 12 L HN 0.914 nan 8.230 nan 0.000 0.449 13 G N 0.856 109.578 108.800 -0.129 0.000 2.225 13 G HA2 -0.390 3.571 3.960 0.000 0.000 0.267 13 G HA3 -0.390 3.571 3.960 0.000 0.000 0.267 13 G C 1.105 175.963 174.900 -0.070 0.000 1.024 13 G CA 0.850 45.915 45.100 -0.059 0.000 0.784 13 G HN 0.432 nan 8.290 nan 0.000 0.507 14 T N -0.424 114.072 114.554 -0.097 0.000 2.624 14 T HA -0.300 4.050 4.350 0.000 0.000 0.266 14 T C 2.117 176.790 174.700 -0.046 0.000 1.050 14 T CA 2.003 64.058 62.100 -0.076 0.000 1.163 14 T CB -0.359 68.466 68.868 -0.073 0.000 0.861 14 T HN 0.713 nan 8.240 nan 0.000 0.443 15 R N 0.705 121.181 120.500 -0.039 0.000 2.343 15 R HA 0.350 4.690 4.340 0.000 0.000 0.202 15 R C 0.801 177.087 176.300 -0.023 0.000 1.023 15 R CA 0.276 56.359 56.100 -0.029 0.000 1.084 15 R CB -0.204 30.079 30.300 -0.029 0.000 0.956 15 R HN 0.323 nan 8.270 nan 0.000 0.478 16 L N -0.101 121.110 121.223 -0.020 0.000 3.483 16 L HA 0.165 4.505 4.340 0.000 0.000 0.327 16 L C 0.948 177.819 176.870 0.002 0.000 1.318 16 L CA 0.137 54.971 54.840 -0.010 0.000 0.979 16 L CB 0.478 42.531 42.059 -0.011 0.000 1.404 16 L HN 0.044 nan 8.230 nan 0.000 0.615 17 S N -1.214 114.485 115.700 -0.002 0.000 2.423 17 S HA -0.272 4.198 4.470 0.000 0.000 0.238 17 S C 1.495 176.107 174.600 0.020 0.000 1.028 17 S CA 1.654 59.860 58.200 0.010 0.000 1.000 17 S CB -0.364 62.835 63.200 -0.001 0.000 0.797 17 S HN 0.591 nan 8.310 nan 0.000 0.487 18 E N 0.964 121.171 120.200 0.012 0.000 2.187 18 E HA -0.144 4.206 4.350 0.000 0.000 0.199 18 E C 2.142 178.752 176.600 0.016 0.000 1.004 18 E CA 1.455 57.862 56.400 0.012 0.000 0.813 18 E CB -0.048 29.656 29.700 0.007 0.000 0.736 18 E HN 0.486 nan 8.360 nan 0.000 0.468 19 E N -1.070 119.142 120.200 0.019 0.000 2.288 19 E HA 0.017 4.367 4.350 0.000 0.000 0.200 19 E C 2.089 178.716 176.600 0.044 0.000 0.880 19 E CA 1.224 57.638 56.400 0.022 0.000 0.971 19 E CB -0.060 29.645 29.700 0.009 0.000 0.954 19 E HN 0.345 nan 8.360 nan 0.000 0.489 20 T N 0.343 114.935 114.554 0.063 0.000 2.996 20 T HA -0.112 4.238 4.350 0.000 0.000 0.271 20 T C 1.933 176.745 174.700 0.186 0.000 1.126 20 T CA 1.089 63.267 62.100 0.131 0.000 1.103 20 T CB -0.800 68.139 68.868 0.118 0.000 0.870 20 T HN 0.260 nan 8.240 nan 0.000 0.528 21 I N -1.271 119.368 120.570 0.115 0.000 2.928 21 I HA 0.125 4.295 4.170 0.000 0.000 0.266 21 I C 1.938 178.116 176.117 0.101 0.000 1.234 21 I CA 0.332 61.706 61.300 0.123 0.000 1.483 21 I CB -0.387 37.656 38.000 0.072 0.000 1.097 21 I HN 0.108 nan 8.210 nan 0.000 0.455 22 V N 1.210 121.165 119.914 0.070 0.000 3.523 22 V HA 0.157 4.277 4.120 0.000 0.000 0.255 22 V C 0.568 176.666 176.094 0.006 0.000 1.226 22 V CA 0.616 62.936 62.300 0.033 0.000 1.092 22 V CB -0.164 31.674 31.823 0.024 0.000 0.817 22 V HN 0.565 nan 8.190 nan 0.000 0.458 23 K N -0.193 120.219 120.400 0.019 0.000 2.548 23 K HA 0.508 4.828 4.320 0.000 0.000 0.282 23 K C -3.343 173.275 176.600 0.031 0.000 1.006 23 K CA -1.957 54.316 56.287 -0.023 0.000 0.892 23 K CB 1.581 34.067 32.500 -0.023 0.000 1.499 23 K HN -0.255 nan 8.250 nan 0.000 0.433 24 P HA -0.006 nan 4.420 nan 0.000 0.271 24 P C 0.079 177.427 177.300 0.080 0.000 1.226 24 P CA -0.164 62.992 63.100 0.095 0.000 0.765 24 P CB 1.367 33.092 31.700 0.041 0.000 0.835 25 K N 5.353 125.823 120.400 0.116 0.000 2.163 25 K HA -0.191 4.129 4.320 0.000 0.000 0.210 25 K C -1.065 175.543 176.600 0.013 0.000 1.048 25 K CA 2.030 58.347 56.287 0.050 0.000 0.928 25 K CB -1.267 31.256 32.500 0.038 0.000 0.716 25 K HN 0.340 nan 8.250 nan 0.000 0.459 26 P HA -0.049 nan 4.420 nan 0.000 0.236 26 P C 0.799 178.078 177.300 -0.035 0.000 1.177 26 P CA 0.770 63.870 63.100 -0.001 0.000 0.773 26 P CB 0.103 31.812 31.700 0.014 0.000 0.878 27 M N -1.055 118.511 119.600 -0.057 0.000 2.618 27 M HA 0.067 4.547 4.480 0.000 0.000 0.240 27 M C 0.379 176.598 176.300 -0.134 0.000 1.123 27 M CA -0.226 54.991 55.300 -0.138 0.000 1.060 27 M CB -0.635 31.878 32.600 -0.145 0.000 1.535 27 M HN -0.263 nan 8.290 nan 0.000 0.507 28 V N 2.453 122.322 119.914 -0.074 0.000 2.637 28 V HA -0.016 4.104 4.120 0.000 0.000 0.296 28 V C 0.552 176.605 176.094 -0.069 0.000 1.046 28 V CA -0.235 62.028 62.300 -0.063 0.000 1.066 28 V CB 0.601 32.400 31.823 -0.041 0.000 0.968 28 V HN 0.387 nan 8.190 nan 0.000 0.483 29 E N 4.794 124.950 120.200 -0.073 0.000 2.222 29 E HA 0.696 5.046 4.350 0.000 0.000 0.267 29 E C -1.548 175.001 176.600 -0.084 0.000 0.963 29 E CA -0.929 55.433 56.400 -0.063 0.000 0.837 29 E CB 2.138 31.784 29.700 -0.090 0.000 1.183 29 E HN 0.393 nan 8.360 nan 0.000 0.403 30 I N 0.805 121.315 120.570 -0.099 0.000 2.476 30 I HA 0.339 4.509 4.170 0.000 0.000 0.281 30 I C 0.549 176.419 176.117 -0.411 0.000 1.040 30 I CA -0.135 61.025 61.300 -0.233 0.000 1.094 30 I CB 1.586 39.334 38.000 -0.421 0.000 1.219 30 I HN 0.849 nan 8.210 nan 0.000 0.450 31 G N 4.040 112.589 108.800 -0.418 0.000 2.198 31 G HA2 0.051 4.011 3.960 0.000 0.000 0.257 31 G HA3 0.051 4.011 3.960 0.000 0.000 0.257 31 G C 1.027 175.772 174.900 -0.259 0.000 1.042 31 G CA 0.299 45.058 45.100 -0.570 0.000 0.791 31 G HN 1.695 nan 8.290 nan 0.000 0.502 32 G N -1.548 107.158 108.800 -0.157 0.000 2.189 32 G HA2 -0.285 3.676 3.960 0.000 0.000 0.267 32 G HA3 -0.285 3.676 3.960 0.000 0.000 0.267 32 G C 0.273 175.061 174.900 -0.187 0.000 0.975 32 G CA 1.445 46.470 45.100 -0.125 0.000 0.644 32 G HN 1.154 nan 8.290 nan 0.000 0.537 33 K N 0.960 121.237 120.400 -0.205 0.000 2.345 33 K HA 0.538 4.858 4.320 0.000 0.000 0.255 33 K C -2.544 174.040 176.600 -0.026 0.000 0.934 33 K CA -2.365 53.751 56.287 -0.284 0.000 0.801 33 K CB 2.455 34.522 32.500 -0.722 0.000 1.137 33 K HN -0.080 nan 8.250 nan 0.000 0.424 34 P HA -0.066 nan 4.420 nan 0.000 0.265 34 P C 0.535 177.965 177.300 0.217 0.000 1.187 34 P CA 0.168 63.203 63.100 -0.108 0.000 0.766 34 P CB 0.511 31.987 31.700 -0.374 0.000 0.820 35 I N 2.412 123.084 120.570 0.170 0.000 2.454 35 I HA -0.242 3.928 4.170 0.000 0.000 0.254 35 I C 1.715 177.995 176.117 0.271 0.000 1.156 35 I CA 1.247 62.697 61.300 0.250 0.000 1.433 35 I CB -0.108 37.882 38.000 -0.016 0.000 1.082 35 I HN 0.207 nan 8.210 nan 0.000 0.432 36 L N 0.521 121.840 121.223 0.160 0.000 2.017 36 L HA -0.223 4.117 4.340 0.000 0.000 0.208 36 L C 2.134 179.093 176.870 0.148 0.000 1.073 36 L CA 2.121 57.027 54.840 0.111 0.000 0.745 36 L CB -1.129 40.977 42.059 0.079 0.000 0.894 36 L HN 0.513 nan 8.230 nan 0.000 0.432 37 W N 0.122 121.442 121.300 0.032 0.000 2.335 37 W HA -0.273 4.387 4.660 0.000 0.000 0.311 37 W C 2.534 179.073 176.519 0.033 0.000 1.213 37 W CA 2.413 59.791 57.345 0.056 0.000 1.274 37 W CB -0.434 29.053 29.460 0.045 0.000 1.148 37 W HN 0.405 nan 8.180 nan 0.000 0.498 38 H N -0.156 119.088 119.070 0.291 0.000 2.289 38 H HA -0.230 4.326 4.556 0.000 0.000 0.296 38 H C 2.141 177.523 175.328 0.090 0.000 1.091 38 H CA 2.901 59.082 56.048 0.223 0.000 1.274 38 H CB -0.845 29.199 29.762 0.469 0.000 1.364 38 H HN 0.172 nan 8.280 nan 0.000 0.490 39 I N 0.034 120.757 120.570 0.254 0.000 2.208 39 I HA -0.317 3.854 4.170 0.000 0.000 0.245 39 I C 2.103 178.336 176.117 0.194 0.000 1.097 39 I CA 1.529 62.982 61.300 0.255 0.000 1.363 39 I CB -0.284 37.860 38.000 0.240 0.000 1.051 39 I HN 0.282 nan 8.210 nan 0.000 0.413 40 M N -0.339 119.168 119.600 -0.154 0.000 2.319 40 M HA -0.121 4.359 4.480 0.000 0.000 0.265 40 M C 1.982 178.100 176.300 -0.303 0.000 1.068 40 M CA 1.205 56.172 55.300 -0.556 0.000 1.118 40 M CB -0.227 31.512 32.600 -1.434 0.000 1.395 40 M HN 0.039 nan 8.290 nan 0.000 0.435 41 K N 0.248 120.418 120.400 -0.382 0.000 2.228 41 K HA 0.065 4.386 4.320 0.000 0.000 0.202 41 K C 1.719 178.224 176.600 -0.159 0.000 1.051 41 K CA 1.073 57.005 56.287 -0.592 0.000 0.960 41 K CB -0.129 31.250 32.500 -1.868 0.000 0.743 41 K HN 0.437 nan 8.250 nan 0.000 0.458 42 M N -0.926 118.753 119.600 0.131 0.000 2.200 42 M HA -0.106 4.374 4.480 0.000 0.000 0.265 42 M C 1.750 178.185 176.300 0.225 0.000 1.066 42 M CA 1.458 56.935 55.300 0.295 0.000 1.127 42 M CB -0.319 32.422 32.600 0.236 0.000 1.379 42 M HN 0.017 nan 8.290 nan 0.000 0.420 43 Y N -0.486 119.963 120.300 0.248 0.000 2.109 43 Y HA -0.244 4.306 4.550 0.000 0.000 0.285 43 Y C 3.008 179.078 175.900 0.284 0.000 1.131 43 Y CA 2.046 60.308 58.100 0.271 0.000 1.121 43 Y CB -0.912 37.754 38.460 0.344 0.000 0.987 43 Y HN 0.216 nan 8.280 nan 0.000 0.495 44 S N -0.188 115.809 115.700 0.494 0.000 2.381 44 S HA -0.250 4.220 4.470 0.000 0.000 0.230 44 S C 2.176 176.960 174.600 0.307 0.000 1.052 44 S CA 1.842 60.320 58.200 0.463 0.000 1.068 44 S CB -0.895 62.728 63.200 0.705 0.000 0.918 44 S HN 0.231 nan 8.310 nan 0.000 0.448 45 V N 1.318 121.394 119.914 0.271 0.000 2.527 45 V HA -0.160 3.960 4.120 0.000 0.000 0.255 45 V C 1.844 177.955 176.094 0.027 0.000 1.081 45 V CA 2.018 64.426 62.300 0.181 0.000 1.092 45 V CB -0.782 31.198 31.823 0.262 0.000 0.673 45 V HN 0.640 nan 8.190 nan 0.000 0.470 46 H N -1.346 117.814 119.070 0.150 0.000 2.594 46 H HA 0.314 4.870 4.556 0.000 0.000 0.279 46 H C 1.798 177.195 175.328 0.114 0.000 1.042 46 H CA 0.826 56.938 56.048 0.107 0.000 1.177 46 H CB 0.886 30.682 29.762 0.056 0.000 1.524 46 H HN 0.507 nan 8.280 nan 0.000 0.537 47 G N 1.205 110.132 108.800 0.211 0.000 2.213 47 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 47 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 47 G C 0.138 175.116 174.900 0.130 0.000 0.992 47 G CA -0.248 44.946 45.100 0.156 0.000 0.632 47 G HN 0.149 nan 8.290 nan 0.000 0.511 48 I N 1.897 122.562 120.570 0.158 0.000 2.347 48 I HA 0.301 4.471 4.170 0.000 0.000 0.294 48 I C 1.002 177.008 176.117 -0.185 0.000 1.090 48 I CA 0.138 61.423 61.300 -0.025 0.000 1.314 48 I CB 0.664 38.709 38.000 0.076 0.000 1.423 48 I HN 0.247 nan 8.210 nan 0.000 0.503 49 K N 3.048 123.288 120.400 -0.267 0.000 2.469 49 K HA 0.282 4.602 4.320 0.000 0.000 0.204 49 K C -0.630 175.725 176.600 -0.407 0.000 1.047 49 K CA -0.323 55.892 56.287 -0.120 0.000 1.072 49 K CB 0.883 33.622 32.500 0.398 0.000 0.863 49 K HN 0.357 nan 8.250 nan 0.000 0.530 50 D N 0.831 120.733 120.400 -0.831 0.000 2.440 50 D HA 0.368 5.008 4.640 0.000 0.000 0.239 50 D C -1.088 174.644 176.300 -0.946 0.000 1.084 50 D CA -0.238 53.396 54.000 -0.609 0.000 0.843 50 D CB 0.664 41.273 40.800 -0.318 0.000 1.097 50 D HN -0.110 nan 8.370 nan 0.000 0.531 51 F N 1.618 121.394 119.950 -0.290 0.000 2.593 51 F HA 0.658 5.185 4.527 0.000 0.000 0.320 51 F C -0.277 175.327 175.800 -0.327 0.000 1.060 51 F CA -1.185 56.602 58.000 -0.355 0.000 0.940 51 F CB 1.129 39.848 39.000 -0.468 0.000 1.268 51 F HN 0.018 nan 8.300 nan 0.000 0.475 52 I N 3.538 124.033 120.570 -0.124 0.000 2.466 52 I HA 0.414 4.584 4.170 0.000 0.000 0.289 52 I C -1.130 174.854 176.117 -0.222 0.000 1.026 52 I CA -0.451 60.691 61.300 -0.264 0.000 1.078 52 I CB 1.650 39.403 38.000 -0.412 0.000 1.249 52 I HN 0.224 nan 8.210 nan 0.000 0.429 53 I N 4.715 125.140 120.570 -0.242 0.000 2.389 53 I HA 0.274 4.444 4.170 0.000 0.000 0.288 53 I C -0.437 175.588 176.117 -0.154 0.000 0.999 53 I CA -0.983 60.211 61.300 -0.177 0.000 1.129 53 I CB 1.379 39.286 38.000 -0.156 0.000 1.288 53 I HN 0.532 nan 8.210 nan 0.000 0.444 54 C N 5.915 125.150 119.300 -0.107 0.000 2.252 54 C HA 0.374 4.835 4.460 0.000 0.000 0.342 54 C C 1.013 175.986 174.990 -0.028 0.000 1.110 54 C CA -0.586 58.389 59.018 -0.071 0.000 1.581 54 C CB -1.292 26.428 27.740 -0.033 0.000 2.087 54 C HN 0.741 nan 8.230 nan 0.000 0.500 55 C N 2.379 121.664 119.300 -0.025 0.000 2.422 55 C HA 0.895 5.355 4.460 0.000 0.000 0.364 55 C C 1.422 176.431 174.990 0.032 0.000 1.251 55 C CA 0.458 59.481 59.018 0.009 0.000 2.441 55 C CB 0.642 28.387 27.740 0.008 0.000 2.393 55 C HN 1.107 nan 8.230 nan 0.000 0.606 56 G N -0.667 108.167 108.800 0.057 0.000 3.431 56 G HA2 0.213 4.173 3.960 0.000 0.000 0.152 56 G HA3 0.213 4.173 3.960 0.000 0.000 0.152 56 G C -0.872 174.097 174.900 0.116 0.000 1.206 56 G CA -0.207 44.945 45.100 0.086 0.000 1.462 56 G HN 0.590 nan 8.290 nan 0.000 0.729 57 Y N 3.419 123.737 120.300 0.030 0.000 2.650 57 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 57 Y C 1.180 177.103 175.900 0.038 0.000 1.165 57 Y CA 0.844 58.962 58.100 0.031 0.000 1.473 57 Y CB 0.040 38.516 38.460 0.025 0.000 1.224 57 Y HN 0.531 nan 8.280 nan 0.000 0.533 58 K N 3.261 123.334 120.400 -0.546 0.000 3.071 58 K HA -0.248 4.072 4.320 0.000 0.000 0.265 58 K C 1.249 177.766 176.600 -0.139 0.000 1.060 58 K CA 0.496 56.521 56.287 -0.435 0.000 0.767 58 K CB -1.707 30.382 32.500 -0.685 0.000 1.241 58 K HN 1.024 nan 8.250 nan 0.000 0.486 59 G N 0.619 109.397 108.800 -0.037 0.000 2.469 59 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 59 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 59 G C 0.995 175.931 174.900 0.059 0.000 1.150 59 G CA 1.152 46.267 45.100 0.025 0.000 0.763 59 G HN 0.530 nan 8.290 nan 0.000 0.561 60 Y N 1.289 121.579 120.300 -0.018 0.000 2.283 60 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 60 Y C 2.814 178.730 175.900 0.026 0.000 1.176 60 Y CA 1.404 59.509 58.100 0.008 0.000 1.229 60 Y CB -0.114 38.343 38.460 -0.005 0.000 0.975 60 Y HN 0.069 nan 8.280 nan 0.000 0.537 61 V N 0.407 120.348 119.914 0.045 0.000 2.392 61 V HA -0.343 3.777 4.120 0.000 0.000 0.249 61 V C 2.233 178.301 176.094 -0.042 0.000 1.059 61 V CA 2.123 64.420 62.300 -0.006 0.000 1.051 61 V CB -0.573 31.239 31.823 -0.018 0.000 0.658 61 V HN 0.458 nan 8.190 nan 0.000 0.455 62 I N -0.861 119.710 120.570 0.001 0.000 2.406 62 I HA -0.137 4.033 4.170 0.000 0.000 0.249 62 I C 2.471 178.710 176.117 0.204 0.000 1.122 62 I CA 1.101 62.478 61.300 0.127 0.000 1.431 62 I CB -0.561 37.553 38.000 0.189 0.000 1.087 62 I HN 0.241 nan 8.210 nan 0.000 0.424 63 K N 1.006 121.405 120.400 -0.001 0.000 1.991 63 K HA -0.232 4.088 4.320 0.000 0.000 0.212 63 K C 2.246 178.755 176.600 -0.151 0.000 1.049 63 K CA 1.607 57.838 56.287 -0.093 0.000 0.932 63 K CB -0.176 32.123 32.500 -0.336 0.000 0.717 63 K HN 0.182 nan 8.250 nan 0.000 0.441 64 E N 0.232 120.201 120.200 -0.385 0.000 2.110 64 E HA -0.220 4.130 4.350 0.000 0.000 0.193 64 E C 1.920 178.495 176.600 -0.041 0.000 0.988 64 E CA 1.175 57.434 56.400 -0.234 0.000 0.804 64 E CB -0.154 29.430 29.700 -0.194 0.000 0.745 64 E HN 0.287 nan 8.360 nan 0.000 0.458 65 Y N 0.589 120.731 120.300 -0.263 0.000 2.053 65 Y HA -0.279 4.271 4.550 0.000 0.000 0.277 65 Y C 2.091 177.733 175.900 -0.430 0.000 1.159 65 Y CA 2.230 59.976 58.100 -0.589 0.000 1.125 65 Y CB -0.967 37.024 38.460 -0.783 0.000 0.969 65 Y HN -0.001 nan 8.280 nan 0.000 0.492 66 F N -0.261 119.598 119.950 -0.153 0.000 2.234 66 F HA -0.069 4.458 4.527 0.000 0.000 0.299 66 F C 2.560 178.277 175.800 -0.139 0.000 1.087 66 F CA 0.938 58.843 58.000 -0.157 0.000 1.340 66 F CB -0.997 37.963 39.000 -0.068 0.000 1.031 66 F HN 0.137 nan 8.300 nan 0.000 0.500 67 A N -0.161 122.680 122.820 0.035 0.000 2.019 67 A HA -0.117 4.203 4.320 0.000 0.000 0.219 67 A C 1.378 178.944 177.584 -0.030 0.000 1.164 67 A CA 1.497 53.530 52.037 -0.006 0.000 0.644 67 A CB -0.431 18.556 19.000 -0.022 0.000 0.805 67 A HN 0.405 nan 8.150 nan 0.000 0.449 68 N N -1.907 116.791 118.700 -0.003 0.000 2.451 68 N HA 0.103 4.844 4.740 0.000 0.000 0.271 68 N C 0.317 175.873 175.510 0.076 0.000 1.410 68 N CA -0.202 52.860 53.050 0.020 0.000 0.884 68 N CB 0.281 38.776 38.487 0.013 0.000 1.332 68 N HN 0.492 nan 8.380 nan 0.000 0.498 69 Y N 1.604 121.767 120.300 -0.229 0.000 2.014 69 Y HA -0.319 4.231 4.550 0.000 0.000 0.272 69 Y C 1.733 177.633 175.900 0.001 0.000 1.164 69 Y CA 1.974 59.885 58.100 -0.315 0.000 1.114 69 Y CB -0.259 37.998 38.460 -0.337 0.000 0.961 69 Y HN -0.057 nan 8.280 nan 0.000 0.489 70 F N -0.503 119.472 119.950 0.042 0.000 2.085 70 F HA -0.307 4.220 4.527 0.000 0.000 0.299 70 F C 2.319 178.031 175.800 -0.148 0.000 1.096 70 F CA 1.428 59.396 58.000 -0.052 0.000 1.227 70 F CB -1.729 37.279 39.000 0.013 0.000 0.983 70 F HN 0.234 nan 8.300 nan 0.000 0.482 71 L N -0.063 121.196 121.223 0.060 0.000 1.976 71 L HA -0.220 4.120 4.340 0.000 0.000 0.209 71 L C 2.644 179.416 176.870 -0.163 0.000 1.071 71 L CA 1.987 56.777 54.840 -0.083 0.000 0.746 71 L CB -1.387 40.589 42.059 -0.138 0.000 0.890 71 L HN 0.174 nan 8.230 nan 0.000 0.432 72 H N -0.893 118.082 119.070 -0.158 0.000 2.394 72 H HA -0.174 4.382 4.556 0.000 0.000 0.297 72 H C 1.990 177.174 175.328 -0.240 0.000 1.113 72 H CA 2.008 57.949 56.048 -0.179 0.000 1.277 72 H CB 0.003 29.623 29.762 -0.236 0.000 1.370 72 H HN 0.360 nan 8.280 nan 0.000 0.506 73 M N -0.503 118.964 119.600 -0.222 0.000 2.501 73 M HA 0.071 4.551 4.480 0.000 0.000 0.261 73 M C 1.160 177.379 176.300 -0.134 0.000 1.129 73 M CA 0.237 55.377 55.300 -0.268 0.000 1.126 73 M CB 0.017 32.322 32.600 -0.491 0.000 1.359 73 M HN 0.001 nan 8.290 nan 0.000 0.471 74 S N -0.398 115.239 115.700 -0.105 0.000 2.697 74 S HA 0.449 4.919 4.470 0.000 0.000 0.289 74 S C -0.866 173.636 174.600 -0.164 0.000 1.149 74 S CA -0.820 57.337 58.200 -0.071 0.000 0.850 74 S CB 1.913 65.089 63.200 -0.040 0.000 1.151 74 S HN 0.099 nan 8.310 nan 0.000 0.491 75 D N 0.439 120.718 120.400 -0.202 0.000 2.384 75 D HA 0.515 5.155 4.640 0.000 0.000 0.244 75 D C -0.227 175.564 176.300 -0.847 0.000 1.251 75 D CA 0.078 53.826 54.000 -0.421 0.000 0.961 75 D CB 1.176 41.812 40.800 -0.274 0.000 1.116 75 D HN 0.488 nan 8.370 nan 0.000 0.484 76 V N -1.099 118.202 119.914 -1.022 0.000 3.225 76 V HA 0.464 4.584 4.120 0.000 0.000 0.293 76 V C -1.551 174.178 176.094 -0.609 0.000 1.405 76 V CA -0.365 61.388 62.300 -0.912 0.000 1.038 76 V CB 2.325 33.797 31.823 -0.584 0.000 1.123 76 V HN 0.624 nan 8.190 nan 0.000 0.447 77 T N 4.745 119.004 114.554 -0.491 0.000 2.861 77 T HA 0.705 5.055 4.350 0.000 0.000 0.287 77 T C -1.233 173.039 174.700 -0.714 0.000 1.003 77 T CA -0.043 61.829 62.100 -0.381 0.000 0.977 77 T CB 1.330 70.101 68.868 -0.162 0.000 0.996 77 T HN 0.458 nan 8.240 nan 0.000 0.448 78 F N 2.129 121.903 119.950 -0.293 0.000 2.449 78 F HA 0.337 4.864 4.527 0.000 0.000 0.342 78 F C 0.782 176.385 175.800 -0.328 0.000 1.127 78 F CA -0.873 56.986 58.000 -0.235 0.000 0.975 78 F CB 1.250 40.177 39.000 -0.122 0.000 1.146 78 F HN 0.567 nan 8.300 nan 0.000 0.444 79 H N 6.515 125.681 119.070 0.160 0.000 2.482 79 H HA 0.204 4.760 4.556 0.000 0.000 0.231 79 H C 1.132 176.524 175.328 0.107 0.000 1.612 79 H CA -0.120 55.988 56.048 0.099 0.000 1.279 79 H CB 0.504 30.296 29.762 0.050 0.000 1.562 79 H HN 0.764 nan 8.280 nan 0.000 0.553 80 M N -0.396 119.316 119.600 0.187 0.000 2.144 80 M HA -0.145 4.335 4.480 0.000 0.000 0.260 80 M C 2.295 178.650 176.300 0.091 0.000 1.067 80 M CA 1.805 57.175 55.300 0.118 0.000 1.095 80 M CB -0.515 32.118 32.600 0.056 0.000 1.365 80 M HN 0.343 nan 8.290 nan 0.000 0.406 81 A N 1.569 124.449 122.820 0.099 0.000 2.024 81 A HA -0.154 4.166 4.320 0.000 0.000 0.220 81 A C 1.860 179.482 177.584 0.063 0.000 1.164 81 A CA 1.786 53.865 52.037 0.069 0.000 0.643 81 A CB -0.562 18.477 19.000 0.065 0.000 0.806 81 A HN 0.750 nan 8.150 nan 0.000 0.451 82 E N -1.356 118.897 120.200 0.088 0.000 2.651 82 E HA 0.102 4.452 4.350 0.000 0.000 0.208 82 E C -0.085 176.567 176.600 0.086 0.000 0.997 82 E CA -0.190 56.253 56.400 0.072 0.000 1.020 82 E CB -0.634 29.100 29.700 0.058 0.000 1.052 82 E HN 0.298 nan 8.360 nan 0.000 0.465 83 N N 1.893 120.650 118.700 0.095 0.000 2.707 83 N HA -0.217 4.524 4.740 0.000 0.000 0.253 83 N C -1.119 174.468 175.510 0.129 0.000 0.998 83 N CA 0.620 53.729 53.050 0.099 0.000 0.751 83 N CB -0.849 37.677 38.487 0.064 0.000 0.920 83 N HN 0.328 nan 8.380 nan 0.000 0.539 84 R N 0.216 120.819 120.500 0.172 0.000 2.562 84 R HA 0.480 4.820 4.340 0.000 0.000 0.298 84 R C -0.193 176.204 176.300 0.161 0.000 0.961 84 R CA -0.711 55.486 56.100 0.161 0.000 0.881 84 R CB 1.130 31.532 30.300 0.169 0.000 1.159 84 R HN 0.353 nan 8.270 nan 0.000 0.450 85 M N 2.536 122.182 119.600 0.075 0.000 2.167 85 M HA 0.326 4.806 4.480 0.000 0.000 0.333 85 M C -1.015 175.172 176.300 -0.189 0.000 1.030 85 M CA -0.114 55.094 55.300 -0.153 0.000 0.963 85 M CB 1.639 34.226 32.600 -0.022 0.000 1.589 85 M HN 0.742 nan 8.290 nan 0.000 0.431 86 E N 4.614 124.622 120.200 -0.321 0.000 2.255 86 E HA 0.511 4.861 4.350 0.000 0.000 0.245 86 E C -1.311 175.176 176.600 -0.187 0.000 0.909 86 E CA -0.650 55.653 56.400 -0.161 0.000 0.747 86 E CB 1.393 31.070 29.700 -0.039 0.000 1.215 86 E HN 0.665 nan 8.360 nan 0.000 0.424 87 V N 4.058 123.875 119.914 -0.163 0.000 2.479 87 V HA 0.068 4.188 4.120 0.000 0.000 0.281 87 V C 1.324 177.345 176.094 -0.121 0.000 1.031 87 V CA 0.281 62.469 62.300 -0.186 0.000 1.038 87 V CB -0.086 31.672 31.823 -0.108 0.000 0.981 87 V HN 0.994 nan 8.190 nan 0.000 0.478 88 H N 3.599 122.456 119.070 -0.355 0.000 2.267 88 H HA -0.046 4.510 4.556 0.000 0.000 0.297 88 H C 0.142 175.032 175.328 -0.731 0.000 1.080 88 H CA 1.266 56.959 56.048 -0.592 0.000 1.278 88 H CB 0.105 29.413 29.762 -0.757 0.000 1.365 88 H HN 0.661 nan 8.280 nan 0.000 0.489 89 H N 0.738 119.804 119.070 -0.007 0.000 2.551 89 H HA 0.290 4.846 4.556 0.000 0.000 0.321 89 H C -0.411 174.766 175.328 -0.252 0.000 1.028 89 H CA -0.434 55.551 56.048 -0.103 0.000 1.215 89 H CB 1.205 30.925 29.762 -0.070 0.000 1.414 89 H HN 0.157 nan 8.280 nan 0.000 0.480 90 K N 3.343 123.580 120.400 -0.273 0.000 2.265 90 K HA 0.193 4.513 4.320 0.000 0.000 0.242 90 K C 0.285 176.458 176.600 -0.712 0.000 1.137 90 K CA -0.254 55.557 56.287 -0.793 0.000 1.082 90 K CB 0.497 32.614 32.500 -0.639 0.000 1.731 90 K HN 0.296 nan 8.250 nan 0.000 0.392 91 R N 1.531 121.745 120.500 -0.477 0.000 2.298 91 R HA 0.187 4.527 4.340 0.000 0.000 0.310 91 R C -0.482 175.814 176.300 -0.007 0.000 1.068 91 R CA -0.351 55.650 56.100 -0.164 0.000 0.957 91 R CB 0.780 31.072 30.300 -0.013 0.000 1.003 91 R HN 0.143 nan 8.270 nan 0.000 0.454 92 V N 3.611 123.530 119.914 0.009 0.000 2.481 92 V HA 0.232 4.353 4.120 0.000 0.000 0.286 92 V C 0.092 176.159 176.094 -0.045 0.000 1.042 92 V CA -0.635 61.723 62.300 0.096 0.000 0.928 92 V CB 1.646 33.524 31.823 0.090 0.000 0.986 92 V HN 0.634 nan 8.190 nan 0.000 0.462 93 E N 5.055 125.163 120.200 -0.153 0.000 2.151 93 E HA 0.364 4.714 4.350 0.000 0.000 0.275 93 E C -2.292 174.105 176.600 -0.340 0.000 0.936 93 E CA -2.322 53.766 56.400 -0.519 0.000 0.777 93 E CB 1.912 30.948 29.700 -1.107 0.000 1.108 93 E HN 0.420 nan 8.360 nan 0.000 0.401 94 P HA 0.078 nan 4.420 nan 0.000 0.254 94 P C -0.529 176.864 177.300 0.155 0.000 1.631 94 P CA 0.071 63.149 63.100 -0.037 0.000 0.861 94 P CB -0.158 31.549 31.700 0.012 0.000 1.663 95 W N 0.560 121.898 121.300 0.063 0.000 2.492 95 W HA 0.405 5.065 4.660 0.000 0.000 0.373 95 W C 0.437 176.973 176.519 0.029 0.000 1.323 95 W CA -0.611 56.786 57.345 0.087 0.000 1.406 95 W CB 0.019 29.586 29.460 0.179 0.000 1.398 95 W HN -0.131 nan 8.180 nan 0.000 0.671 96 N N 0.408 119.298 118.700 0.316 0.000 2.397 96 N HA 0.397 5.137 4.740 0.000 0.000 0.291 96 N C -1.871 173.688 175.510 0.080 0.000 1.065 96 N CA -0.408 52.714 53.050 0.120 0.000 0.884 96 N CB 2.746 41.258 38.487 0.041 0.000 1.551 96 N HN -0.027 nan 8.380 nan 0.000 0.487 97 V N 1.592 121.492 119.914 -0.024 0.000 2.482 97 V HA 0.400 4.520 4.120 0.000 0.000 0.295 97 V C -0.128 175.847 176.094 -0.199 0.000 1.026 97 V CA -0.454 61.746 62.300 -0.166 0.000 0.856 97 V CB 1.805 33.377 31.823 -0.418 0.000 1.001 97 V HN 0.556 nan 8.190 nan 0.000 0.424 98 T N 6.561 120.998 114.554 -0.196 0.000 2.756 98 T HA 0.555 4.905 4.350 0.000 0.000 0.290 98 T C -0.271 174.276 174.700 -0.256 0.000 0.985 98 T CA -0.282 61.700 62.100 -0.195 0.000 0.955 98 T CB 0.700 69.465 68.868 -0.172 0.000 0.930 98 T HN 0.348 nan 8.240 nan 0.000 0.451 99 L N 4.397 125.499 121.223 -0.203 0.000 2.257 99 L HA 0.547 4.888 4.340 0.000 0.000 0.290 99 L C -0.498 176.293 176.870 -0.131 0.000 1.044 99 L CA -0.808 53.932 54.840 -0.167 0.000 0.810 99 L CB 1.135 43.125 42.059 -0.115 0.000 1.193 99 L HN 0.330 nan 8.230 nan 0.000 0.425 100 V N 2.045 121.866 119.914 -0.154 0.000 2.448 100 V HA 0.174 4.294 4.120 0.000 0.000 0.295 100 V C -0.113 175.947 176.094 -0.058 0.000 1.025 100 V CA -0.769 61.460 62.300 -0.118 0.000 0.859 100 V CB 2.200 33.891 31.823 -0.221 0.000 0.988 100 V HN 0.593 nan 8.190 nan 0.000 0.431 101 D N 3.602 123.992 120.400 -0.016 0.000 2.359 101 D HA 0.055 4.695 4.640 0.000 0.000 0.250 101 D C 1.257 177.560 176.300 0.005 0.000 1.264 101 D CA 0.046 54.050 54.000 0.006 0.000 0.911 101 D CB 1.267 42.081 40.800 0.024 0.000 1.056 101 D HN 0.721 nan 8.370 nan 0.000 0.499 102 T N 0.997 115.552 114.554 0.002 0.000 3.219 102 T HA 0.451 4.801 4.350 0.000 0.000 0.249 102 T C 0.952 175.666 174.700 0.023 0.000 1.099 102 T CA -0.050 62.053 62.100 0.005 0.000 0.988 102 T CB -0.369 68.495 68.868 -0.005 0.000 0.999 102 T HN 0.622 nan 8.240 nan 0.000 0.550 103 G N 1.219 110.037 108.800 0.031 0.000 2.712 103 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 103 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 103 G C -0.351 174.581 174.900 0.054 0.000 1.181 103 G CA -0.354 44.769 45.100 0.038 0.000 0.762 103 G HN 0.173 nan 8.290 nan 0.000 0.641 104 D N 0.222 120.656 120.400 0.058 0.000 2.149 104 D HA 0.013 4.653 4.640 0.000 0.000 0.201 104 D C 2.563 178.906 176.300 0.071 0.000 0.972 104 D CA 1.971 56.017 54.000 0.078 0.000 0.835 104 D CB -0.037 40.810 40.800 0.078 0.000 0.966 104 D HN 0.696 nan 8.370 nan 0.000 0.476 105 S N -0.705 115.027 115.700 0.053 0.000 2.540 105 S HA 0.187 4.657 4.470 0.000 0.000 0.218 105 S C 0.725 175.352 174.600 0.044 0.000 0.977 105 S CA -0.574 57.652 58.200 0.044 0.000 0.918 105 S CB 0.107 63.328 63.200 0.035 0.000 0.806 105 S HN -0.056 nan 8.310 nan 0.000 0.496 106 S N 3.323 119.052 115.700 0.048 0.000 2.579 106 S HA 0.431 4.901 4.470 0.000 0.000 0.275 106 S C 0.334 174.972 174.600 0.063 0.000 1.345 106 S CA -0.412 57.818 58.200 0.051 0.000 1.031 106 S CB 0.248 63.476 63.200 0.046 0.000 0.892 106 S HN 0.240 nan 8.310 nan 0.000 0.529 107 M N 1.702 121.346 119.600 0.073 0.000 2.531 107 M HA 0.276 4.756 4.480 0.000 0.000 0.262 107 M C 2.096 178.471 176.300 0.125 0.000 1.168 107 M CA -0.658 54.701 55.300 0.098 0.000 0.926 107 M CB -0.897 31.766 32.600 0.105 0.000 1.445 107 M HN 0.896 nan 8.290 nan 0.000 0.531 108 T N -1.333 113.330 114.554 0.181 0.000 2.684 108 T HA -0.122 4.228 4.350 0.000 0.000 0.267 108 T C 1.739 176.572 174.700 0.221 0.000 1.036 108 T CA 1.823 64.069 62.100 0.242 0.000 1.148 108 T CB -1.125 67.963 68.868 0.367 0.000 0.863 108 T HN 0.741 nan 8.240 nan 0.000 0.436 109 G N 1.378 110.330 108.800 0.252 0.000 2.453 109 G HA2 0.115 4.075 3.960 0.000 0.000 0.215 109 G HA3 0.115 4.075 3.960 0.000 0.000 0.215 109 G C 1.839 176.782 174.900 0.072 0.000 1.201 109 G CA 0.742 45.967 45.100 0.207 0.000 0.784 109 G HN 0.692 nan 8.290 nan 0.000 0.545 110 G N 0.370 109.216 108.800 0.077 0.000 2.547 110 G HA2 -0.291 3.670 3.960 0.000 0.000 0.221 110 G HA3 -0.291 3.670 3.960 0.000 0.000 0.221 110 G C 1.936 176.845 174.900 0.015 0.000 1.140 110 G CA 1.237 46.362 45.100 0.042 0.000 0.760 110 G HN 0.447 nan 8.290 nan 0.000 0.583 111 R N -0.747 119.768 120.500 0.025 0.000 2.062 111 R HA 0.025 4.365 4.340 0.000 0.000 0.231 111 R C 2.549 178.822 176.300 -0.047 0.000 1.136 111 R CA 1.292 57.397 56.100 0.007 0.000 0.948 111 R CB -0.514 29.811 30.300 0.042 0.000 0.845 111 R HN 0.378 nan 8.270 nan 0.000 0.430 112 L N 1.691 122.863 121.223 -0.085 0.000 1.989 112 L HA -0.221 4.119 4.340 0.000 0.000 0.211 112 L C 2.097 178.826 176.870 -0.235 0.000 1.071 112 L CA 1.987 56.671 54.840 -0.260 0.000 0.749 112 L CB -0.608 41.078 42.059 -0.621 0.000 0.890 112 L HN 0.047 nan 8.230 nan 0.000 0.431 113 K N -0.977 119.327 120.400 -0.160 0.000 2.173 113 K HA -0.236 4.084 4.320 0.000 0.000 0.207 113 K C 2.159 178.712 176.600 -0.078 0.000 1.046 113 K CA 1.295 57.518 56.287 -0.106 0.000 0.929 113 K CB -0.050 32.423 32.500 -0.044 0.000 0.720 113 K HN 0.309 nan 8.250 nan 0.000 0.453 114 R N 0.267 120.732 120.500 -0.059 0.000 2.083 114 R HA -0.105 4.235 4.340 0.000 0.000 0.237 114 R C 2.049 178.352 176.300 0.005 0.000 1.137 114 R CA 1.600 57.685 56.100 -0.025 0.000 0.951 114 R CB -0.950 29.339 30.300 -0.017 0.000 0.851 114 R HN 0.332 nan 8.270 nan 0.000 0.434 115 V N -1.371 118.522 119.914 -0.036 0.000 3.272 115 V HA 0.363 4.483 4.120 0.000 0.000 0.361 115 V C 1.703 177.833 176.094 0.060 0.000 1.288 115 V CA 0.310 62.649 62.300 0.065 0.000 1.315 115 V CB -0.397 31.303 31.823 -0.205 0.000 1.235 115 V HN 0.120 nan 8.190 nan 0.000 0.465 116 A N 2.041 124.832 122.820 -0.048 0.000 1.842 116 A HA -0.233 4.087 4.320 0.000 0.000 0.217 116 A C 2.025 179.532 177.584 -0.129 0.000 1.206 116 A CA 2.242 54.197 52.037 -0.137 0.000 0.630 116 A CB -0.780 18.151 19.000 -0.114 0.000 0.839 116 A HN 0.690 nan 8.150 nan 0.000 0.447 117 E N -1.110 119.002 120.200 -0.146 0.000 2.271 117 E HA -0.331 4.019 4.350 0.000 0.000 0.209 117 E C 1.707 178.118 176.600 -0.315 0.000 1.046 117 E CA 2.022 58.268 56.400 -0.257 0.000 0.840 117 E CB -0.674 28.807 29.700 -0.365 0.000 0.738 117 E HN 0.848 nan 8.360 nan 0.000 0.470 118 Y N 0.219 120.410 120.300 -0.183 0.000 2.293 118 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 118 Y C 2.265 178.031 175.900 -0.223 0.000 1.137 118 Y CA 1.137 59.121 58.100 -0.192 0.000 1.202 118 Y CB 0.247 38.579 38.460 -0.213 0.000 0.990 118 Y HN 0.077 nan 8.280 nan 0.000 0.537 119 V N -2.548 117.266 119.914 -0.165 0.000 3.252 119 V HA 0.173 4.293 4.120 0.000 0.000 0.320 119 V C 1.391 177.393 176.094 -0.153 0.000 1.459 119 V CA -0.139 62.020 62.300 -0.236 0.000 1.095 119 V CB -0.003 31.422 31.823 -0.663 0.000 0.997 119 V HN 0.278 nan 8.190 nan 0.000 0.469 120 K N 0.779 121.103 120.400 -0.128 0.000 2.020 120 K HA -0.173 4.147 4.320 0.000 0.000 0.212 120 K C 1.307 177.892 176.600 -0.025 0.000 1.050 120 K CA 2.327 58.570 56.287 -0.073 0.000 0.929 120 K CB -0.554 31.896 32.500 -0.083 0.000 0.714 120 K HN 0.428 nan 8.250 nan 0.000 0.443 121 D N 1.165 121.546 120.400 -0.031 0.000 2.349 121 D HA 0.004 4.644 4.640 0.000 0.000 0.224 121 D C -0.431 175.877 176.300 0.013 0.000 1.029 121 D CA 0.435 54.428 54.000 -0.011 0.000 0.879 121 D CB -0.100 40.685 40.800 -0.024 0.000 0.906 121 D HN 0.270 nan 8.370 nan 0.000 0.528 122 D N 1.242 121.659 120.400 0.029 0.000 2.414 122 D HA -0.029 4.611 4.640 0.000 0.000 0.242 122 D C 1.713 178.068 176.300 0.091 0.000 1.129 122 D CA 0.029 54.069 54.000 0.068 0.000 0.885 122 D CB 0.979 41.847 40.800 0.113 0.000 1.198 122 D HN 0.073 nan 8.370 nan 0.000 0.437 123 E N 1.714 121.959 120.200 0.076 0.000 2.058 123 E HA -0.083 4.267 4.350 0.000 0.000 0.194 123 E C 0.294 176.956 176.600 0.104 0.000 0.997 123 E CA 0.727 57.171 56.400 0.074 0.000 0.801 123 E CB -0.060 29.676 29.700 0.060 0.000 0.746 123 E HN 0.331 nan 8.360 nan 0.000 0.450 124 A N 0.181 123.070 122.820 0.115 0.000 2.586 124 A HA 0.541 4.861 4.320 0.000 0.000 0.291 124 A C -1.418 176.239 177.584 0.122 0.000 1.062 124 A CA -0.841 51.248 52.037 0.086 0.000 0.666 124 A CB 0.787 19.809 19.000 0.036 0.000 1.281 124 A HN 0.263 nan 8.150 nan 0.000 0.421 125 F N -0.901 119.022 119.950 -0.046 0.000 2.650 125 F HA 0.910 5.437 4.527 0.000 0.000 0.320 125 F C -1.547 174.233 175.800 -0.035 0.000 1.091 125 F CA -1.436 56.530 58.000 -0.056 0.000 0.962 125 F CB 0.860 39.811 39.000 -0.082 0.000 1.363 125 F HN 0.368 nan 8.300 nan 0.000 0.482 126 L N 2.281 123.582 121.223 0.129 0.000 2.325 126 L HA 0.609 4.949 4.340 0.000 0.000 0.278 126 L C -1.121 175.934 176.870 0.308 0.000 1.023 126 L CA -0.503 54.409 54.840 0.119 0.000 0.811 126 L CB 1.459 43.655 42.059 0.229 0.000 1.249 126 L HN 0.670 nan 8.230 nan 0.000 0.431 127 F N 1.282 121.258 119.950 0.042 0.000 2.557 127 F HA 0.750 5.277 4.527 0.000 0.000 0.316 127 F C -0.248 175.581 175.800 0.048 0.000 1.141 127 F CA -0.135 57.870 58.000 0.008 0.000 0.922 127 F CB 2.030 40.953 39.000 -0.128 0.000 1.194 127 F HN 0.539 nan 8.300 nan 0.000 0.443 128 T N 3.458 117.623 114.554 -0.648 0.000 2.671 128 T HA 0.525 4.875 4.350 0.000 0.000 0.300 128 T C -1.682 172.444 174.700 -0.956 0.000 1.238 128 T CA -0.378 61.203 62.100 -0.865 0.000 1.020 128 T CB 0.629 68.946 68.868 -0.919 0.000 1.503 128 T HN 0.350 nan 8.240 nan 0.000 0.497 129 Y N -0.324 119.722 120.300 -0.423 0.000 2.376 129 Y HA 0.524 5.074 4.550 0.000 0.000 0.325 129 Y C 1.569 177.356 175.900 -0.189 0.000 1.199 129 Y CA -0.415 57.535 58.100 -0.250 0.000 1.206 129 Y CB 1.038 39.423 38.460 -0.125 0.000 1.229 129 Y HN 0.752 nan 8.280 nan 0.000 0.480 130 G N 0.181 109.011 108.800 0.049 0.000 3.181 130 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 130 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 130 G C 0.418 175.332 174.900 0.023 0.000 1.182 130 G CA 0.299 45.409 45.100 0.018 0.000 0.791 130 G HN 0.761 nan 8.290 nan 0.000 0.537 131 D N -0.568 119.852 120.400 0.035 0.000 2.433 131 D HA 0.194 4.834 4.640 0.000 0.000 0.211 131 D C 0.948 177.197 176.300 -0.085 0.000 1.114 131 D CA -0.134 53.848 54.000 -0.029 0.000 0.837 131 D CB 0.405 41.176 40.800 -0.049 0.000 0.984 131 D HN 0.124 nan 8.370 nan 0.000 0.505 132 G N 0.309 109.103 108.800 -0.010 0.000 2.617 132 G HA2 0.556 4.516 3.960 0.000 0.000 0.306 132 G HA3 0.556 4.516 3.960 0.000 0.000 0.306 132 G C -0.658 174.297 174.900 0.093 0.000 1.360 132 G CA -0.680 44.371 45.100 -0.081 0.000 0.983 132 G HN 0.239 nan 8.290 nan 0.000 0.496 133 V N -0.873 118.943 119.914 -0.163 0.000 2.815 133 V HA 1.020 5.140 4.120 0.000 0.000 0.314 133 V C 0.132 176.278 176.094 0.088 0.000 1.064 133 V CA -0.634 61.650 62.300 -0.027 0.000 0.952 133 V CB 1.157 32.705 31.823 -0.458 0.000 1.020 133 V HN 1.900 nan 8.190 nan 0.000 0.439 134 A N 2.250 125.260 122.820 0.317 0.000 2.586 134 A HA 0.686 5.006 4.320 0.000 0.000 0.291 134 A C -0.493 177.327 177.584 0.393 0.000 1.062 134 A CA 0.070 52.349 52.037 0.404 0.000 0.666 134 A CB 1.486 20.549 19.000 0.107 0.000 1.281 134 A HN 1.126 nan 8.150 nan 0.000 0.421 135 D N 0.514 121.187 120.400 0.454 0.000 2.352 135 D HA 0.197 4.838 4.640 0.000 0.000 0.236 135 D C 0.477 176.873 176.300 0.160 0.000 1.148 135 D CA -0.323 53.869 54.000 0.319 0.000 0.844 135 D CB -0.397 40.599 40.800 0.327 0.000 0.933 135 D HN 0.379 nan 8.370 nan 0.000 0.507 136 L N 1.278 122.410 121.223 -0.151 0.000 2.573 136 L HA 0.026 4.366 4.340 0.000 0.000 0.290 136 L C 0.153 176.855 176.870 -0.279 0.000 1.247 136 L CA 0.694 55.281 54.840 -0.421 0.000 0.876 136 L CB 0.433 41.983 42.059 -0.848 0.000 1.123 136 L HN -0.074 nan 8.230 nan 0.000 0.505 137 D N 4.707 124.943 120.400 -0.273 0.000 2.557 137 D HA 0.131 4.771 4.640 0.000 0.000 0.236 137 D C 1.358 177.296 176.300 -0.603 0.000 1.154 137 D CA -0.096 53.769 54.000 -0.225 0.000 0.985 137 D CB 0.070 40.932 40.800 0.104 0.000 1.010 137 D HN 0.591 nan 8.370 nan 0.000 0.516 138 I N 1.835 121.720 120.570 -1.142 0.000 2.151 138 I HA -0.338 3.832 4.170 0.000 0.000 0.243 138 I C 2.417 178.292 176.117 -0.404 0.000 1.080 138 I CA 1.075 61.897 61.300 -0.797 0.000 1.339 138 I CB -0.040 37.486 38.000 -0.789 0.000 1.039 138 I HN 0.227 nan 8.210 nan 0.000 0.409 139 K N 0.785 121.084 120.400 -0.169 0.000 2.015 139 K HA -0.274 4.046 4.320 0.000 0.000 0.216 139 K C 2.246 178.877 176.600 0.051 0.000 1.052 139 K CA 2.083 58.429 56.287 0.099 0.000 0.937 139 K CB -0.440 32.223 32.500 0.270 0.000 0.719 139 K HN 0.373 nan 8.250 nan 0.000 0.446 140 A N 0.581 123.434 122.820 0.055 0.000 1.927 140 A HA -0.285 4.035 4.320 0.000 0.000 0.220 140 A C 2.266 179.943 177.584 0.155 0.000 1.185 140 A CA 2.824 54.953 52.037 0.153 0.000 0.639 140 A CB -1.550 17.592 19.000 0.236 0.000 0.820 140 A HN 0.651 nan 8.150 nan 0.000 0.451 141 T N -1.524 112.849 114.554 -0.302 0.000 2.708 141 T HA -0.144 4.207 4.350 0.000 0.000 0.266 141 T C 1.823 176.585 174.700 0.103 0.000 1.037 141 T CA 1.617 63.452 62.100 -0.442 0.000 1.146 141 T CB -0.631 67.784 68.868 -0.754 0.000 0.865 141 T HN 0.342 nan 8.240 nan 0.000 0.435 142 I N 1.852 122.449 120.570 0.045 0.000 2.208 142 I HA -0.167 4.003 4.170 0.000 0.000 0.245 142 I C 2.317 178.535 176.117 0.169 0.000 1.097 142 I CA 1.768 63.135 61.300 0.112 0.000 1.363 142 I CB -0.328 37.714 38.000 0.070 0.000 1.051 142 I HN 0.286 nan 8.210 nan 0.000 0.413 143 D N -0.023 120.485 120.400 0.179 0.000 2.234 143 D HA -0.157 4.483 4.640 0.000 0.000 0.205 143 D C 1.881 178.284 176.300 0.171 0.000 0.962 143 D CA 0.979 55.071 54.000 0.154 0.000 0.855 143 D CB -0.174 40.713 40.800 0.145 0.000 0.951 143 D HN 0.326 nan 8.370 nan 0.000 0.500 144 F N 1.122 121.151 119.950 0.133 0.000 2.128 144 F HA -0.169 4.358 4.527 0.000 0.000 0.295 144 F C 2.399 178.182 175.800 -0.029 0.000 1.100 144 F CA 1.388 59.493 58.000 0.175 0.000 1.260 144 F CB -0.239 39.014 39.000 0.423 0.000 1.009 144 F HN -0.044 nan 8.300 nan 0.000 0.476 145 H N 0.264 119.388 119.070 0.090 0.000 2.456 145 H HA -0.072 4.484 4.556 0.000 0.000 0.296 145 H C 2.209 177.141 175.328 -0.661 0.000 1.079 145 H CA 1.674 57.449 56.048 -0.456 0.000 1.322 145 H CB -0.040 29.739 29.762 0.029 0.000 1.388 145 H HN 0.068 nan 8.280 nan 0.000 0.538 146 K N 0.242 120.473 120.400 -0.281 0.000 1.991 146 K HA -0.006 4.314 4.320 0.000 0.000 0.208 146 K C 2.382 178.805 176.600 -0.296 0.000 1.038 146 K CA 0.911 57.063 56.287 -0.225 0.000 0.943 146 K CB -0.724 31.745 32.500 -0.052 0.000 0.736 146 K HN 0.339 nan 8.250 nan 0.000 0.440 147 A N 1.991 124.681 122.820 -0.217 0.000 1.906 147 A HA -0.297 4.024 4.320 0.000 0.000 0.222 147 A C 1.991 179.443 177.584 -0.220 0.000 1.282 147 A CA 2.848 54.776 52.037 -0.181 0.000 0.675 147 A CB -1.499 17.417 19.000 -0.141 0.000 0.838 147 A HN 0.712 nan 8.150 nan 0.000 0.469 148 H N -2.557 116.323 119.070 -0.317 0.000 2.462 148 H HA 0.304 4.861 4.556 0.000 0.000 0.292 148 H C 1.543 176.723 175.328 -0.247 0.000 1.049 148 H CA 1.207 57.065 56.048 -0.316 0.000 1.334 148 H CB -0.919 28.580 29.762 -0.439 0.000 1.404 148 H HN 0.995 nan 8.280 nan 0.000 0.544 149 G N 0.537 109.129 108.800 -0.348 0.000 2.228 149 G HA2 -0.389 3.571 3.960 0.000 0.000 0.270 149 G HA3 -0.389 3.571 3.960 0.000 0.000 0.270 149 G C 0.342 175.176 174.900 -0.110 0.000 0.976 149 G CA 0.661 45.625 45.100 -0.227 0.000 0.636 149 G HN 0.629 nan 8.290 nan 0.000 0.542 150 K N 0.493 120.982 120.400 0.148 0.000 2.230 150 K HA 0.242 4.562 4.320 0.000 0.000 0.253 150 K C 1.504 178.169 176.600 0.109 0.000 1.008 150 K CA 0.244 56.604 56.287 0.121 0.000 0.910 150 K CB 0.545 33.094 32.500 0.082 0.000 0.994 150 K HN 0.307 nan 8.250 nan 0.000 0.495 151 K N 0.213 120.711 120.400 0.164 0.000 2.103 151 K HA -0.122 4.198 4.320 0.000 0.000 0.207 151 K C 0.788 177.659 176.600 0.451 0.000 1.048 151 K CA 1.279 57.712 56.287 0.243 0.000 0.930 151 K CB -0.080 32.514 32.500 0.158 0.000 0.716 151 K HN 0.591 nan 8.250 nan 0.000 0.444 152 A N 1.037 124.130 122.820 0.456 0.000 2.435 152 A HA 0.552 4.872 4.320 0.000 0.000 0.304 152 A C -0.948 176.964 177.584 0.546 0.000 1.064 152 A CA -0.632 51.675 52.037 0.451 0.000 0.727 152 A CB 1.967 21.156 19.000 0.315 0.000 1.284 152 A HN 0.021 nan 8.150 nan 0.000 0.415 153 T N 1.813 116.689 114.554 0.536 0.000 2.893 153 T HA 0.625 4.975 4.350 0.000 0.000 0.293 153 T C -0.851 174.087 174.700 0.397 0.000 1.027 153 T CA -0.363 62.077 62.100 0.567 0.000 0.988 153 T CB 1.162 70.506 68.868 0.794 0.000 1.043 153 T HN 1.169 nan 8.240 nan 0.000 0.461 154 L N -0.270 121.114 121.223 0.268 0.000 2.350 154 L HA 0.922 5.262 4.340 0.000 0.000 0.260 154 L C -0.365 176.477 176.870 -0.046 0.000 1.015 154 L CA -0.803 54.063 54.840 0.044 0.000 0.821 154 L CB 0.853 42.930 42.059 0.031 0.000 1.370 154 L HN 0.451 nan 8.230 nan 0.000 0.416 155 T N 1.306 115.746 114.554 -0.191 0.000 2.749 155 T HA 0.800 5.150 4.350 0.000 0.000 0.287 155 T C 0.044 174.618 174.700 -0.210 0.000 0.970 155 T CA -0.095 61.920 62.100 -0.142 0.000 0.980 155 T CB 1.153 69.911 68.868 -0.183 0.000 0.924 155 T HN 0.949 nan 8.240 nan 0.000 0.456 156 A N 3.430 126.153 122.820 -0.162 0.000 2.301 156 A HA 0.770 5.090 4.320 0.000 0.000 0.298 156 A C 0.662 178.049 177.584 -0.328 0.000 1.185 156 A CA -0.602 51.283 52.037 -0.252 0.000 0.830 156 A CB 0.345 19.212 19.000 -0.220 0.000 1.112 156 A HN 0.892 nan 8.150 nan 0.000 0.508 157 T N -0.905 113.379 114.554 -0.450 0.000 2.838 157 T HA 0.739 5.089 4.350 0.000 0.000 0.292 157 T C -0.607 173.808 174.700 -0.475 0.000 1.113 157 T CA -0.601 61.223 62.100 -0.461 0.000 1.008 157 T CB 0.741 69.258 68.868 -0.584 0.000 1.259 157 T HN 0.288 nan 8.240 nan 0.000 0.520 158 F N 1.973 121.886 119.950 -0.062 0.000 2.397 158 F HA 0.571 5.098 4.527 0.000 0.000 0.331 158 F C -1.845 173.996 175.800 0.068 0.000 1.090 158 F CA -2.099 55.894 58.000 -0.011 0.000 1.065 158 F CB 1.732 40.736 39.000 0.008 0.000 1.184 158 F HN 0.409 nan 8.300 nan 0.000 0.499 159 P HA 0.313 nan 4.420 nan 0.000 0.278 159 P C -2.694 174.737 177.300 0.219 0.000 1.266 159 P CA -1.733 61.531 63.100 0.273 0.000 0.807 159 P CB 0.209 32.015 31.700 0.177 0.000 1.094 160 P HA 0.403 nan 4.420 nan 0.000 0.298 160 P C -0.448 176.870 177.300 0.029 0.000 1.314 160 P CA -0.260 62.871 63.100 0.052 0.000 0.854 160 P CB 1.077 32.755 31.700 -0.036 0.000 1.019 161 G N 1.181 109.988 108.800 0.010 0.000 2.370 161 G HA2 0.608 4.568 3.960 0.000 0.000 0.317 161 G HA3 0.608 4.568 3.960 0.000 0.000 0.317 161 G C 0.150 175.042 174.900 -0.013 0.000 1.162 161 G CA -0.382 44.723 45.100 0.009 0.000 0.922 161 G HN 0.676 nan 8.290 nan 0.000 0.454 165 A N 0.961 123.831 122.820 0.083 0.000 2.492 165 A HA 0.718 5.038 4.320 0.000 0.000 0.254 165 A C 0.431 178.042 177.584 0.046 0.000 1.091 165 A CA 0.227 52.294 52.037 0.050 0.000 0.768 165 A CB 0.062 19.070 19.000 0.013 0.000 1.028 165 A HN 0.894 nan 8.150 nan 0.000 0.498 166 L N 0.801 122.018 121.223 -0.010 0.000 2.313 166 L HA 0.667 5.007 4.340 0.000 0.000 0.268 166 L C -0.246 176.551 176.870 -0.121 0.000 1.010 166 L CA -1.033 53.740 54.840 -0.111 0.000 0.814 166 L CB 1.278 43.229 42.059 -0.180 0.000 1.304 166 L HN 0.517 nan 8.230 nan 0.000 0.441 167 D N 1.449 121.740 120.400 -0.183 0.000 2.472 167 D HA 0.519 5.160 4.640 0.000 0.000 0.234 167 D C -1.073 175.135 176.300 -0.152 0.000 1.088 167 D CA -0.127 53.788 54.000 -0.143 0.000 0.882 167 D CB 0.502 41.221 40.800 -0.135 0.000 1.037 167 D HN 0.444 nan 8.370 nan 0.000 0.520 168 I N 2.254 122.759 120.570 -0.108 0.000 2.418 168 I HA 0.381 4.551 4.170 0.000 0.000 0.287 168 I C -0.232 175.847 176.117 -0.063 0.000 1.008 168 I CA -0.805 60.440 61.300 -0.092 0.000 1.104 168 I CB 1.857 39.811 38.000 -0.077 0.000 1.264 168 I HN 0.062 nan 8.210 nan 0.000 0.438 169 Q N 4.374 124.138 119.800 -0.059 0.000 2.292 169 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 169 Q C -0.007 175.971 176.000 -0.036 0.000 1.024 169 Q CA -0.550 55.227 55.803 -0.043 0.000 0.768 169 Q CB 2.244 30.958 28.738 -0.041 0.000 1.250 169 Q HN 0.889 nan 8.270 nan 0.000 0.447 170 A N 2.640 125.443 122.820 -0.028 0.000 2.745 170 A HA -0.149 4.171 4.320 0.000 0.000 0.296 170 A C 1.073 178.644 177.584 -0.023 0.000 1.500 170 A CA 1.196 53.219 52.037 -0.022 0.000 0.766 170 A CB -2.283 16.705 19.000 -0.019 0.000 1.030 170 A HN 1.708 nan 8.150 nan 0.000 0.489 171 G N -2.008 106.777 108.800 -0.026 0.000 2.166 171 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 171 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 171 G C 0.029 174.910 174.900 -0.031 0.000 0.986 171 G CA 1.492 46.577 45.100 -0.025 0.000 0.683 171 G HN 2.075 nan 8.290 nan 0.000 0.527 172 Q N 0.134 119.909 119.800 -0.041 0.000 2.333 172 Q HA 0.576 4.917 4.340 0.000 0.000 0.265 172 Q C 0.012 175.962 176.000 -0.084 0.000 0.989 172 Q CA -0.856 54.916 55.803 -0.050 0.000 0.842 172 Q CB 1.770 30.484 28.738 -0.040 0.000 1.262 172 Q HN 0.225 nan 8.270 nan 0.000 0.451 173 V N 5.853 125.701 119.914 -0.110 0.000 2.421 173 V HA 0.074 4.194 4.120 0.000 0.000 0.271 173 V C 1.214 177.187 176.094 -0.202 0.000 1.031 173 V CA 0.327 62.503 62.300 -0.207 0.000 1.032 173 V CB 0.631 32.273 31.823 -0.302 0.000 1.009 173 V HN 0.885 nan 8.190 nan 0.000 0.477 174 R N 2.472 122.857 120.500 -0.192 0.000 2.100 174 R HA 0.101 4.441 4.340 0.000 0.000 0.220 174 R C 0.774 176.975 176.300 -0.164 0.000 1.091 174 R CA 1.051 57.067 56.100 -0.139 0.000 0.986 174 R CB 0.383 30.626 30.300 -0.096 0.000 0.888 174 R HN 0.845 nan 8.270 nan 0.000 0.444 175 S N -1.831 113.705 115.700 -0.273 0.000 2.611 175 S HA 0.267 4.737 4.470 0.000 0.000 0.270 175 S C -1.565 172.799 174.600 -0.394 0.000 1.131 175 S CA -0.986 57.065 58.200 -0.248 0.000 0.826 175 S CB 0.435 63.586 63.200 -0.082 0.000 1.095 175 S HN 0.018 nan 8.310 nan 0.000 0.461 176 F N 2.194 122.137 119.950 -0.011 0.000 2.361 176 F HA 0.512 5.039 4.527 0.000 0.000 0.364 176 F C 0.961 176.752 175.800 -0.015 0.000 1.120 176 F CA -0.341 57.651 58.000 -0.012 0.000 1.102 176 F CB 1.469 40.465 39.000 -0.008 0.000 1.183 176 F HN 0.570 nan 8.300 nan 0.000 0.476 182 G N -0.044 108.744 108.800 -0.020 0.000 2.710 182 G HA2 0.330 4.290 3.960 0.000 0.000 0.215 182 G HA3 0.330 4.290 3.960 0.000 0.000 0.215 182 G C 0.573 175.532 174.900 0.099 0.000 1.345 182 G CA 1.511 46.601 45.100 -0.017 0.000 0.812 182 G HN 0.937 nan 8.290 nan 0.000 0.606 183 D N -1.128 119.338 120.400 0.111 0.000 2.526 183 D HA 0.162 4.802 4.640 0.000 0.000 0.293 183 D C 1.656 178.015 176.300 0.099 0.000 1.081 183 D CA 0.836 54.904 54.000 0.113 0.000 0.924 183 D CB -0.452 40.381 40.800 0.055 0.000 1.498 183 D HN 0.371 nan 8.370 nan 0.000 0.497 184 G N -0.115 108.727 108.800 0.071 0.000 4.222 184 G HA2 0.505 4.465 3.960 0.000 0.000 0.301 184 G HA3 0.505 4.465 3.960 0.000 0.000 0.301 184 G C 0.237 175.162 174.900 0.041 0.000 1.171 184 G CA 0.062 45.183 45.100 0.034 0.000 0.937 184 G HN 0.427 nan 8.290 nan 0.000 0.557 185 A N 0.523 123.399 122.820 0.094 0.000 2.713 185 A HA 0.717 5.038 4.320 0.000 0.000 0.296 185 A C 0.537 178.205 177.584 0.139 0.000 1.255 185 A CA -0.257 51.867 52.037 0.145 0.000 0.955 185 A CB -0.135 19.003 19.000 0.230 0.000 1.149 185 A HN 0.378 nan 8.150 nan 0.000 0.538 186 M N 0.127 119.697 119.600 -0.049 0.000 2.762 186 M HA 0.693 5.173 4.480 0.000 0.000 0.306 186 M C -0.273 175.933 176.300 -0.157 0.000 1.223 186 M CA -0.807 54.351 55.300 -0.237 0.000 0.896 186 M CB 1.973 34.301 32.600 -0.452 0.000 1.684 186 M HN 0.436 nan 8.290 nan 0.000 0.491 187 I N -1.773 118.666 120.570 -0.218 0.000 3.239 187 I HA 0.602 4.772 4.170 0.000 0.000 0.314 187 I C -0.795 175.167 176.117 -0.258 0.000 1.126 187 I CA -1.113 60.080 61.300 -0.180 0.000 0.973 187 I CB 1.930 39.849 38.000 -0.135 0.000 1.252 187 I HN 0.590 nan 8.210 nan 0.000 0.463 188 N N 1.431 120.017 118.700 -0.190 0.000 2.411 188 N HA 0.398 5.139 4.740 0.000 0.000 0.259 188 N C 0.329 175.654 175.510 -0.309 0.000 1.103 188 N CA -0.136 52.799 53.050 -0.191 0.000 0.954 188 N CB 1.362 39.831 38.487 -0.031 0.000 1.085 188 N HN 0.899 nan 8.380 nan 0.000 0.485 189 G N 1.604 110.102 108.800 -0.503 0.000 3.502 189 G HA2 0.465 4.425 3.960 0.000 0.000 0.267 189 G HA3 0.465 4.425 3.960 0.000 0.000 0.267 189 G C 0.794 175.670 174.900 -0.039 0.000 1.090 189 G CA 0.088 44.734 45.100 -0.757 0.000 0.795 189 G HN 1.047 nan 8.290 nan 0.000 0.535 190 G N 0.823 109.577 108.800 -0.077 0.000 2.527 190 G HA2 -0.185 3.775 3.960 0.000 0.000 0.262 190 G HA3 -0.185 3.775 3.960 0.000 0.000 0.262 190 G C 0.367 174.835 174.900 -0.720 0.000 1.153 190 G CA -0.196 44.692 45.100 -0.353 0.000 0.954 190 G HN 1.000 nan 8.290 nan 0.000 0.552 191 F N -0.172 119.549 119.950 -0.381 0.000 2.594 191 F HA -0.084 4.444 4.527 0.000 0.000 0.208 191 F C 0.714 176.332 175.800 -0.304 0.000 1.032 191 F CA 1.053 58.895 58.000 -0.263 0.000 0.877 191 F CB -1.646 37.203 39.000 -0.253 0.000 0.814 191 F HN 0.484 nan 8.300 nan 0.000 0.844 192 F N -0.297 119.675 119.950 0.037 0.000 2.397 192 F HA 0.625 5.152 4.527 0.000 0.000 0.331 192 F C 0.386 176.166 175.800 -0.034 0.000 1.090 192 F CA -1.166 56.873 58.000 0.066 0.000 1.065 192 F CB 1.170 40.269 39.000 0.164 0.000 1.184 192 F HN -0.260 nan 8.300 nan 0.000 0.499 193 V N 4.471 124.440 119.914 0.092 0.000 2.384 193 V HA 0.574 4.694 4.120 0.000 0.000 0.287 193 V C -0.363 175.403 176.094 -0.547 0.000 1.020 193 V CA -0.590 61.548 62.300 -0.269 0.000 0.850 193 V CB 1.343 32.992 31.823 -0.290 0.000 0.987 193 V HN 0.538 nan 8.190 nan 0.000 0.436 194 L N 3.442 124.202 121.223 -0.772 0.000 2.409 194 L HA 0.603 4.943 4.340 0.000 0.000 0.255 194 L C -0.553 175.966 176.870 -0.585 0.000 1.027 194 L CA -0.780 53.645 54.840 -0.691 0.000 0.834 194 L CB 2.093 43.753 42.059 -0.665 0.000 1.426 194 L HN 0.397 nan 8.230 nan 0.000 0.411 195 N N 1.096 119.713 118.700 -0.139 0.000 2.426 195 N HA 0.335 5.075 4.740 0.000 0.000 0.257 195 N C -1.861 173.747 175.510 0.163 0.000 1.002 195 N CA -1.617 51.477 53.050 0.074 0.000 0.942 195 N CB 1.541 40.120 38.487 0.153 0.000 1.112 195 N HN 0.293 nan 8.380 nan 0.000 0.499 196 P HA -0.283 nan 4.420 nan 0.000 0.218 196 P C 1.075 178.462 177.300 0.146 0.000 1.154 196 P CA 1.461 64.731 63.100 0.283 0.000 0.872 196 P CB -0.028 31.767 31.700 0.159 0.000 0.790 197 S N -1.040 114.728 115.700 0.113 0.000 2.423 197 S HA -0.158 4.312 4.470 0.000 0.000 0.238 197 S C 1.903 176.556 174.600 0.088 0.000 1.028 197 S CA 1.641 59.890 58.200 0.081 0.000 1.000 197 S CB -1.879 61.367 63.200 0.076 0.000 0.797 197 S HN 0.036 nan 8.310 nan 0.000 0.487 198 V N 1.696 121.679 119.914 0.117 0.000 2.759 198 V HA -0.041 4.079 4.120 0.000 0.000 0.256 198 V C 2.221 178.395 176.094 0.132 0.000 1.080 198 V CA 1.316 63.700 62.300 0.139 0.000 1.101 198 V CB -0.896 31.046 31.823 0.199 0.000 0.698 198 V HN 0.512 nan 8.190 nan 0.000 0.477 199 I N 0.466 121.081 120.570 0.075 0.000 2.530 199 I HA -0.229 3.941 4.170 0.000 0.000 0.257 199 I C 2.024 178.165 176.117 0.040 0.000 1.179 199 I CA 1.243 62.559 61.300 0.026 0.000 1.440 199 I CB -0.461 37.513 38.000 -0.044 0.000 1.087 199 I HN 0.320 nan 8.210 nan 0.000 0.440 200 D N 0.750 121.177 120.400 0.045 0.000 2.265 200 D HA -0.135 4.505 4.640 0.000 0.000 0.208 200 D C 2.192 178.517 176.300 0.043 0.000 0.977 200 D CA 1.085 55.106 54.000 0.035 0.000 0.871 200 D CB -0.089 40.730 40.800 0.032 0.000 0.925 200 D HN 0.384 nan 8.370 nan 0.000 0.485 201 L N 0.260 121.523 121.223 0.067 0.000 2.240 201 L HA 0.061 4.402 4.340 0.000 0.000 0.211 201 L C 0.760 177.674 176.870 0.073 0.000 1.106 201 L CA 0.319 55.197 54.840 0.064 0.000 0.793 201 L CB -0.335 41.765 42.059 0.069 0.000 0.927 201 L HN -0.066 nan 8.230 nan 0.000 0.446 202 I N 0.171 120.797 120.570 0.092 0.000 2.436 202 I HA -0.015 4.155 4.170 0.000 0.000 0.289 202 I C 1.177 177.323 176.117 0.049 0.000 1.083 202 I CA 0.182 61.534 61.300 0.086 0.000 1.372 202 I CB 0.448 38.502 38.000 0.090 0.000 1.408 202 I HN -0.001 nan 8.210 nan 0.000 0.516 203 D N 4.728 125.156 120.400 0.045 0.000 2.162 203 D HA -0.028 4.612 4.640 0.000 0.000 0.203 203 D C 0.182 176.497 176.300 0.026 0.000 0.967 203 D CA 1.243 55.261 54.000 0.031 0.000 0.840 203 D CB 0.142 40.957 40.800 0.025 0.000 0.972 203 D HN 0.801 nan 8.370 nan 0.000 0.482 204 N N -1.425 117.295 118.700 0.033 0.000 3.465 204 N HA -0.038 4.703 4.740 0.000 0.000 0.244 204 N C -0.353 175.178 175.510 0.035 0.000 1.454 204 N CA -0.511 52.556 53.050 0.028 0.000 0.865 204 N CB 0.380 38.881 38.487 0.023 0.000 1.439 204 N HN -0.445 nan 8.380 nan 0.000 0.480 205 D N -0.187 120.231 120.400 0.030 0.000 2.203 205 D HA -0.119 4.521 4.640 0.000 0.000 0.199 205 D C 1.523 177.850 176.300 0.046 0.000 0.997 205 D CA 2.120 56.141 54.000 0.035 0.000 0.863 205 D CB -0.523 40.295 40.800 0.029 0.000 0.928 205 D HN 0.678 nan 8.370 nan 0.000 0.458 206 A N 0.067 122.912 122.820 0.042 0.000 2.239 206 A HA 0.003 4.323 4.320 0.000 0.000 0.209 206 A C 0.948 178.568 177.584 0.059 0.000 1.171 206 A CA 0.408 52.472 52.037 0.046 0.000 0.768 206 A CB -0.366 18.655 19.000 0.035 0.000 0.790 206 A HN 0.104 nan 8.150 nan 0.000 0.478 207 T N 1.523 116.119 114.554 0.071 0.000 2.834 207 T HA 0.282 4.632 4.350 0.000 0.000 0.298 207 T C 0.060 174.842 174.700 0.137 0.000 0.966 207 T CA 0.389 62.546 62.100 0.095 0.000 1.141 207 T CB 0.745 69.674 68.868 0.102 0.000 0.905 207 T HN 0.149 nan 8.240 nan 0.000 0.535 208 T N 4.862 119.496 114.554 0.134 0.000 2.891 208 T HA 0.078 4.428 4.350 0.000 0.000 0.315 208 T C 1.071 175.895 174.700 0.208 0.000 1.054 208 T CA -0.678 61.525 62.100 0.170 0.000 0.958 208 T CB 0.075 69.010 68.868 0.113 0.000 1.008 208 T HN 0.769 nan 8.240 nan 0.000 0.521 209 W N 3.552 124.903 121.300 0.086 0.000 2.296 209 W HA -0.235 4.426 4.660 0.000 0.000 0.296 209 W C 0.315 176.884 176.519 0.083 0.000 1.220 209 W CA 1.396 58.784 57.345 0.072 0.000 1.223 209 W CB 0.203 29.736 29.460 0.122 0.000 1.139 209 W HN 0.620 nan 8.180 nan 0.000 0.534 210 E N 0.127 120.341 120.200 0.023 0.000 2.445 210 E HA -0.077 4.273 4.350 0.000 0.000 0.189 210 E C 1.823 178.369 176.600 -0.090 0.000 1.069 210 E CA 0.474 56.826 56.400 -0.079 0.000 0.871 210 E CB 0.001 29.773 29.700 0.120 0.000 0.991 210 E HN 0.295 nan 8.360 nan 0.000 0.481 211 Q N -0.475 119.271 119.800 -0.091 0.000 2.527 211 Q HA 0.126 4.466 4.340 0.000 0.000 0.194 211 Q C 1.271 177.216 176.000 -0.091 0.000 0.963 211 Q CA 0.819 56.586 55.803 -0.060 0.000 0.861 211 Q CB 0.014 28.746 28.738 -0.010 0.000 1.051 211 Q HN 0.102 nan 8.270 nan 0.000 0.605 212 E N 0.280 120.429 120.200 -0.085 0.000 2.110 212 E HA 0.022 4.372 4.350 0.000 0.000 0.193 212 E C -1.265 175.253 176.600 -0.137 0.000 0.950 212 E CA 0.365 56.717 56.400 -0.080 0.000 0.840 212 E CB -1.146 28.535 29.700 -0.031 0.000 0.809 212 E HN 0.153 nan 8.360 nan 0.000 0.465 213 P HA -0.218 nan 4.420 nan 0.000 0.208 213 P C 1.494 178.509 177.300 -0.475 0.000 1.180 213 P CA 1.261 64.189 63.100 -0.287 0.000 0.935 213 P CB -0.028 31.519 31.700 -0.255 0.000 0.785 214 L N -2.009 118.747 121.223 -0.778 0.000 1.990 214 L HA -0.228 4.112 4.340 0.000 0.000 0.213 214 L C 2.816 179.528 176.870 -0.263 0.000 1.072 214 L CA 1.959 56.437 54.840 -0.604 0.000 0.755 214 L CB -0.689 41.010 42.059 -0.600 0.000 0.889 214 L HN -0.039 nan 8.230 nan 0.000 0.432 215 M N -1.151 118.328 119.600 -0.202 0.000 2.065 215 M HA -0.227 4.253 4.480 0.000 0.000 0.259 215 M C 2.195 178.444 176.300 -0.086 0.000 1.069 215 M CA 2.400 57.634 55.300 -0.110 0.000 1.110 215 M CB -0.673 31.877 32.600 -0.084 0.000 1.328 215 M HN 0.239 nan 8.290 nan 0.000 0.405 216 T N 1.043 115.542 114.554 -0.092 0.000 2.720 216 T HA -0.145 4.205 4.350 0.000 0.000 0.268 216 T C 1.796 176.465 174.700 -0.051 0.000 1.037 216 T CA 1.295 63.359 62.100 -0.060 0.000 1.144 216 T CB -0.494 68.343 68.868 -0.052 0.000 0.864 216 T HN 0.289 nan 8.240 nan 0.000 0.444 217 L N 0.617 121.797 121.223 -0.071 0.000 2.046 217 L HA -0.100 4.240 4.340 0.000 0.000 0.208 217 L C 2.992 179.850 176.870 -0.020 0.000 1.077 217 L CA 1.270 56.089 54.840 -0.035 0.000 0.747 217 L CB -0.640 41.397 42.059 -0.037 0.000 0.896 217 L HN 0.262 nan 8.230 nan 0.000 0.432 218 A N -0.498 122.301 122.820 -0.034 0.000 1.841 218 A HA -0.283 4.038 4.320 0.000 0.000 0.214 218 A C 2.207 179.779 177.584 -0.020 0.000 1.195 218 A CA 1.758 53.782 52.037 -0.021 0.000 0.611 218 A CB -0.666 18.318 19.000 -0.026 0.000 0.835 218 A HN 0.389 nan 8.150 nan 0.000 0.443 219 Q N -0.250 119.535 119.800 -0.025 0.000 2.197 219 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 219 Q C 1.938 177.929 176.000 -0.015 0.000 0.984 219 Q CA 2.053 57.844 55.803 -0.020 0.000 0.869 219 Q CB -0.385 28.340 28.738 -0.023 0.000 0.906 219 Q HN 0.730 nan 8.270 nan 0.000 0.426 220 Q N -1.421 118.371 119.800 -0.014 0.000 2.482 220 Q HA 0.062 4.402 4.340 0.000 0.000 0.209 220 Q C 0.491 176.488 176.000 -0.006 0.000 0.961 220 Q CA 0.502 56.300 55.803 -0.007 0.000 0.945 220 Q CB 0.044 28.780 28.738 -0.003 0.000 1.012 220 Q HN 0.660 nan 8.270 nan 0.000 0.515 221 G N 1.259 110.054 108.800 -0.010 0.000 2.168 221 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 221 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 221 G C 0.447 175.339 174.900 -0.013 0.000 0.997 221 G CA 0.580 45.672 45.100 -0.014 0.000 0.708 221 G HN 0.329 nan 8.290 nan 0.000 0.520 222 E N -1.249 118.951 120.200 -0.000 0.000 2.476 222 E HA 0.256 4.606 4.350 0.000 0.000 0.196 222 E C 0.514 177.134 176.600 0.034 0.000 1.029 222 E CA -0.212 56.199 56.400 0.019 0.000 0.896 222 E CB 0.521 30.244 29.700 0.038 0.000 1.012 222 E HN 0.480 nan 8.360 nan 0.000 0.475 223 L N 1.830 123.062 121.223 0.015 0.000 2.294 223 L HA 0.358 4.698 4.340 0.000 0.000 0.283 223 L C -0.737 176.142 176.870 0.015 0.000 1.015 223 L CA -0.315 54.551 54.840 0.044 0.000 0.831 223 L CB 0.754 42.840 42.059 0.046 0.000 1.217 223 L HN -0.216 nan 8.230 nan 0.000 0.420 224 M N 3.978 123.594 119.600 0.026 0.000 2.478 224 M HA 0.683 5.163 4.480 0.000 0.000 0.327 224 M C -0.184 176.229 176.300 0.188 0.000 1.187 224 M CA -0.664 54.650 55.300 0.023 0.000 1.022 224 M CB 1.478 33.910 32.600 -0.280 0.000 1.629 224 M HN 0.658 nan 8.290 nan 0.000 0.461 225 A N 2.495 125.428 122.820 0.189 0.000 2.335 225 A HA 0.644 4.964 4.320 0.000 0.000 0.304 225 A C -1.354 176.193 177.584 -0.062 0.000 1.118 225 A CA -0.606 51.481 52.037 0.082 0.000 0.757 225 A CB 0.531 19.532 19.000 0.001 0.000 1.188 225 A HN 0.723 nan 8.150 nan 0.000 0.460 226 F N 2.568 122.300 119.950 -0.362 0.000 2.404 226 F HA 0.354 4.881 4.527 0.000 0.000 0.358 226 F C 0.439 176.021 175.800 -0.364 0.000 1.120 226 F CA -0.114 57.477 58.000 -0.682 0.000 1.144 226 F CB 0.780 39.353 39.000 -0.712 0.000 1.133 226 F HN 0.636 nan 8.300 nan 0.000 0.495 227 E N 5.001 124.854 120.200 -0.579 0.000 2.223 227 E HA 0.063 4.413 4.350 0.000 0.000 0.282 227 E C -1.225 175.278 176.600 -0.160 0.000 1.046 227 E CA -0.296 55.908 56.400 -0.328 0.000 0.857 227 E CB 0.655 30.170 29.700 -0.309 0.000 1.055 227 E HN 0.562 nan 8.360 nan 0.000 0.409 228 H N 4.724 123.722 119.070 -0.119 0.000 2.587 228 H HA 0.214 4.771 4.556 0.000 0.000 0.325 228 H C -2.100 173.206 175.328 -0.037 0.000 1.012 228 H CA -2.315 53.732 56.048 -0.002 0.000 1.213 228 H CB 1.287 31.062 29.762 0.023 0.000 1.431 228 H HN 0.277 nan 8.280 nan 0.000 0.492 229 P HA 0.132 nan 4.420 nan 0.000 0.224 229 P C 0.991 178.196 177.300 -0.159 0.000 1.159 229 P CA 0.499 63.572 63.100 -0.044 0.000 0.824 229 P CB 0.370 32.091 31.700 0.036 0.000 0.833 230 G N 0.432 108.856 108.800 -0.627 0.000 2.379 230 G HA2 -0.001 3.960 3.960 0.000 0.000 0.287 230 G HA3 -0.001 3.960 3.960 0.000 0.000 0.287 230 G C -0.752 174.190 174.900 0.069 0.000 1.422 230 G CA -0.452 44.466 45.100 -0.304 0.000 1.081 230 G HN 0.146 nan 8.290 nan 0.000 0.569 231 F N -0.196 119.948 119.950 0.324 0.000 2.504 231 F HA 0.471 4.998 4.527 0.000 0.000 0.369 231 F C -0.424 175.764 175.800 0.647 0.000 1.082 231 F CA -0.683 57.579 58.000 0.436 0.000 1.216 231 F CB 0.535 39.742 39.000 0.346 0.000 1.108 231 F HN 0.370 nan 8.300 nan 0.000 0.554 232 W N 8.098 128.867 121.300 -0.884 0.000 3.439 232 W HA 0.464 5.124 4.660 0.000 0.000 0.323 232 W C -2.089 174.012 176.519 -0.697 0.000 1.174 232 W CA -0.626 56.377 57.345 -0.570 0.000 1.224 232 W CB 1.094 30.500 29.460 -0.090 0.000 1.348 232 W HN 0.562 nan 8.180 nan 0.000 0.498 233 Q N 7.408 126.372 119.800 -1.392 0.000 2.295 233 Q HA 0.569 4.909 4.340 0.000 0.000 0.268 233 Q C -2.876 172.494 176.000 -1.051 0.000 1.010 233 Q CA -1.575 53.602 55.803 -1.045 0.000 0.856 233 Q CB 3.515 32.002 28.738 -0.418 0.000 1.349 233 Q HN 0.200 nan 8.270 nan 0.000 0.412 234 P HA 0.533 nan 4.420 nan 0.000 0.292 234 P C -1.439 175.673 177.300 -0.314 0.000 1.304 234 P CA -0.868 61.884 63.100 -0.580 0.000 0.848 234 P CB 1.342 32.768 31.700 -0.456 0.000 1.260 235 M N 0.970 120.441 119.600 -0.214 0.000 2.090 235 M HA 0.328 4.808 4.480 0.000 0.000 0.277 235 M C -0.895 175.344 176.300 -0.100 0.000 0.935 235 M CA -0.073 55.143 55.300 -0.140 0.000 0.966 235 M CB 1.117 33.638 32.600 -0.131 0.000 1.635 235 M HN 0.081 nan 8.290 nan 0.000 0.446 236 D N 1.795 122.145 120.400 -0.083 0.000 2.473 236 D HA 0.158 4.798 4.640 0.000 0.000 0.230 236 D C 0.423 176.696 176.300 -0.044 0.000 1.097 236 D CA 0.690 54.653 54.000 -0.061 0.000 0.861 236 D CB 1.096 41.860 40.800 -0.061 0.000 1.114 236 D HN 0.694 nan 8.370 nan 0.000 0.500 237 T N -2.042 112.487 114.554 -0.041 0.000 2.831 237 T HA 0.324 4.675 4.350 0.000 0.000 0.287 237 T C 0.941 175.631 174.700 -0.018 0.000 1.070 237 T CA -0.672 61.412 62.100 -0.027 0.000 1.010 237 T CB 1.860 70.713 68.868 -0.024 0.000 1.264 237 T HN -0.230 nan 8.240 nan 0.000 0.532 238 L N 0.862 122.080 121.223 -0.008 0.000 2.012 238 L HA 0.020 4.360 4.340 0.000 0.000 0.210 238 L C 2.818 179.698 176.870 0.016 0.000 1.073 238 L CA 1.685 56.526 54.840 0.003 0.000 0.748 238 L CB -0.768 41.294 42.059 0.005 0.000 0.891 238 L HN 0.598 nan 8.230 nan 0.000 0.431 239 R N -0.286 120.223 120.500 0.015 0.000 2.105 239 R HA -0.161 4.179 4.340 0.000 0.000 0.239 239 R C 1.886 178.219 176.300 0.055 0.000 1.135 239 R CA 1.431 57.550 56.100 0.031 0.000 0.967 239 R CB -1.278 29.027 30.300 0.008 0.000 0.861 239 R HN 0.441 nan 8.270 nan 0.000 0.442 240 D N 0.766 121.176 120.400 0.017 0.000 2.123 240 D HA -0.138 4.502 4.640 0.000 0.000 0.196 240 D C 1.817 178.157 176.300 0.067 0.000 0.992 240 D CA 1.140 55.151 54.000 0.019 0.000 0.833 240 D CB -0.067 40.708 40.800 -0.041 0.000 0.954 240 D HN 0.222 nan 8.370 nan 0.000 0.455 241 K N 0.480 120.898 120.400 0.030 0.000 1.965 241 K HA -0.117 4.203 4.320 0.000 0.000 0.214 241 K C 2.098 178.735 176.600 0.061 0.000 1.046 241 K CA 1.051 57.348 56.287 0.017 0.000 0.944 241 K CB -0.260 32.240 32.500 0.000 0.000 0.726 241 K HN -0.115 nan 8.250 nan 0.000 0.441 242 V N 0.950 120.909 119.914 0.075 0.000 2.313 242 V HA -0.314 3.806 4.120 0.000 0.000 0.253 242 V C 2.198 178.372 176.094 0.135 0.000 1.070 242 V CA 2.265 64.620 62.300 0.092 0.000 1.057 242 V CB -0.745 31.133 31.823 0.092 0.000 0.653 242 V HN 0.425 nan 8.190 nan 0.000 0.450 243 Y N 0.308 120.638 120.300 0.049 0.000 2.145 243 Y HA -0.186 4.365 4.550 0.000 0.000 0.286 243 Y C 2.198 178.175 175.900 0.128 0.000 1.145 243 Y CA 1.719 59.866 58.100 0.079 0.000 1.148 243 Y CB -0.307 38.192 38.460 0.066 0.000 0.981 243 Y HN 0.164 nan 8.280 nan 0.000 0.507 244 L N -0.149 121.125 121.223 0.086 0.000 2.056 244 L HA -0.169 4.171 4.340 0.000 0.000 0.207 244 L C 2.564 179.521 176.870 0.145 0.000 1.078 244 L CA 1.320 56.195 54.840 0.058 0.000 0.749 244 L CB -0.594 41.442 42.059 -0.038 0.000 0.901 244 L HN 0.170 nan 8.230 nan 0.000 0.433 245 E N 0.420 120.675 120.200 0.092 0.000 2.058 245 E HA -0.186 4.164 4.350 0.000 0.000 0.194 245 E C 2.172 178.859 176.600 0.145 0.000 0.997 245 E CA 1.507 57.976 56.400 0.114 0.000 0.801 245 E CB -0.450 29.289 29.700 0.064 0.000 0.746 245 E HN 0.510 nan 8.360 nan 0.000 0.450 246 G N 1.186 110.024 108.800 0.063 0.000 2.421 246 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 246 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 246 G C 1.818 176.710 174.900 -0.014 0.000 1.171 246 G CA 0.726 45.839 45.100 0.021 0.000 0.775 246 G HN 0.178 nan 8.290 nan 0.000 0.543 247 L N -0.857 120.309 121.223 -0.095 0.000 2.013 247 L HA -0.135 4.206 4.340 0.000 0.000 0.212 247 L C 2.709 179.571 176.870 -0.014 0.000 1.073 247 L CA 1.531 56.307 54.840 -0.107 0.000 0.753 247 L CB -0.388 41.598 42.059 -0.122 0.000 0.890 247 L HN 0.443 nan 8.230 nan 0.000 0.432 248 W N 1.873 123.155 121.300 -0.030 0.000 2.333 248 W HA -0.248 4.412 4.660 0.000 0.000 0.316 248 W C 2.429 178.920 176.519 -0.047 0.000 1.215 248 W CA 2.400 59.726 57.345 -0.031 0.000 1.278 248 W CB -0.288 29.260 29.460 0.147 0.000 1.154 248 W HN 0.436 nan 8.180 nan 0.000 0.486 249 E N 0.967 121.302 120.200 0.226 0.000 2.035 249 E HA -0.292 4.058 4.350 0.000 0.000 0.204 249 E C 1.593 178.168 176.600 -0.041 0.000 1.025 249 E CA 1.845 58.311 56.400 0.110 0.000 0.835 249 E CB -1.353 28.405 29.700 0.097 0.000 0.764 249 E HN 0.233 nan 8.360 nan 0.000 0.457 250 K N 0.930 121.295 120.400 -0.060 0.000 2.687 250 K HA 0.035 4.355 4.320 0.000 0.000 0.197 250 K C 0.902 177.397 176.600 -0.175 0.000 1.018 250 K CA 0.544 56.772 56.287 -0.099 0.000 1.035 250 K CB -0.508 31.944 32.500 -0.080 0.000 0.834 250 K HN 0.476 nan 8.250 nan 0.000 0.496 251 G N 2.293 110.933 108.800 -0.266 0.000 2.305 251 G HA2 -0.303 3.657 3.960 0.000 0.000 0.287 251 G HA3 -0.303 3.657 3.960 0.000 0.000 0.287 251 G C -0.152 174.526 174.900 -0.370 0.000 1.036 251 G CA 0.384 45.263 45.100 -0.368 0.000 0.887 251 G HN 0.424 nan 8.290 nan 0.000 0.505 252 K N -0.162 120.014 120.400 -0.373 0.000 3.084 252 K HA 0.558 4.879 4.320 0.000 0.000 0.172 252 K C 0.358 176.668 176.600 -0.484 0.000 1.078 252 K CA 0.214 56.286 56.287 -0.358 0.000 0.875 252 K CB 0.942 33.305 32.500 -0.229 0.000 1.064 252 K HN 0.479 nan 8.250 nan 0.000 0.597 253 A N 1.897 124.258 122.820 -0.765 0.000 3.047 253 A HA 0.329 4.649 4.320 0.000 0.000 0.337 253 A C -1.934 174.917 177.584 -1.221 0.000 1.143 253 A CA -1.499 49.737 52.037 -1.335 0.000 0.905 253 A CB 0.102 17.975 19.000 -1.879 0.000 1.088 253 A HN 0.204 nan 8.150 nan 0.000 0.488 254 P HA -0.285 nan 4.420 nan 0.000 0.222 254 P C 1.409 178.527 177.300 -0.302 0.000 1.157 254 P CA 2.375 65.176 63.100 -0.498 0.000 0.905 254 P CB -0.342 31.040 31.700 -0.530 0.000 0.792 255 W N 1.644 122.824 121.300 -0.200 0.000 2.341 255 W HA -0.095 4.566 4.660 0.000 0.000 0.283 255 W C 0.806 177.316 176.519 -0.016 0.000 1.215 255 W CA 0.441 57.838 57.345 0.088 0.000 1.211 255 W CB -1.498 28.137 29.460 0.291 0.000 1.131 255 W HN -0.100 nan 8.180 nan 0.000 0.552 256 K N 2.637 122.449 120.400 -0.980 0.000 2.079 256 K HA -0.008 4.312 4.320 0.000 0.000 0.255 256 K C 0.851 176.947 176.600 -0.841 0.000 1.114 256 K CA 0.979 56.509 56.287 -1.261 0.000 1.056 256 K CB -0.101 31.578 32.500 -1.368 0.000 1.176 256 K HN 0.244 nan 8.250 nan 0.000 0.353 257 T N 1.009 115.267 114.554 -0.494 0.000 3.145 257 T HA 0.173 4.523 4.350 0.000 0.000 0.255 257 T C -0.126 174.605 174.700 0.052 0.000 1.039 257 T CA -0.744 61.299 62.100 -0.096 0.000 0.928 257 T CB -0.402 68.558 68.868 0.154 0.000 1.029 257 T HN 0.617 nan 8.240 nan 0.000 0.554 258 W N -0.489 120.818 121.300 0.010 0.000 3.165 258 W HA 0.802 5.462 4.660 0.000 0.000 0.351 258 W C -0.342 176.188 176.519 0.017 0.000 1.164 258 W CA -1.354 56.006 57.345 0.025 0.000 1.074 258 W CB 0.640 30.142 29.460 0.070 0.000 1.499 258 W HN -0.149 nan 8.180 nan 0.000 0.600 259 E N 0.000 120.435 120.200 0.391 0.000 2.725 259 E HA 0.000 4.350 4.350 0.000 0.000 0.291 259 E CA 0.000 56.557 56.400 0.261 0.000 0.976 259 E CB 0.000 29.807 29.700 0.178 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440