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 3crm_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPPAIFLMG PTAAGKTDLA MALADALPCE LISVDSALIY RGMDIGTAKP DATA SEQUENCE SRELLARYPH RLIDIRDPAE SYSAAEFRAD ALAAMAKATA RGRIPLLVGG DATA SEQUENCE TMLYYKALLE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXLPYT DATA SEQUENCE VAQLAIAPEQ RQVLHARIAQ RFRQMLEQGF IAEVEALHAR SDLHAGLPSI DATA SEQUENCE RAVGYRQVWD YLDGKLSYAE MTERGIIATR QLAKRQFTWL RSWSHLHWMD DATA SEQUENCE SLAGDNLPRA LRYLKTVSIL A 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.562 174.600 -0.063 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 4 L N 3.720 124.903 121.223 -0.068 0.000 2.312 4 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 4 L C -1.832 174.998 176.870 -0.067 0.000 1.070 4 L CA -2.117 52.664 54.840 -0.098 0.000 0.805 4 L CB 0.990 42.992 42.059 -0.094 0.000 1.174 4 L HN 0.506 nan 8.230 nan 0.000 0.434 5 P HA 0.119 nan 4.420 nan 0.000 0.269 5 P C -2.644 174.738 177.300 0.136 0.000 1.215 5 P CA -1.149 61.959 63.100 0.013 0.000 0.780 5 P CB -0.143 31.561 31.700 0.006 0.000 0.898 6 P HA 0.313 nan 4.420 nan 0.000 0.274 6 P C -1.045 176.339 177.300 0.140 0.000 1.231 6 P CA -0.078 63.084 63.100 0.104 0.000 0.790 6 P CB 0.812 32.539 31.700 0.045 0.000 0.951 7 A N 2.470 125.328 122.820 0.063 0.000 2.589 7 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 7 A C -1.213 176.377 177.584 0.011 0.000 1.062 7 A CA -0.620 51.425 52.037 0.013 0.000 0.686 7 A CB 0.989 19.939 19.000 -0.085 0.000 1.282 7 A HN 0.412 nan 8.150 nan 0.000 0.404 8 I N 1.546 122.172 120.570 0.093 0.000 2.498 8 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 8 I C -1.342 174.998 176.117 0.373 0.000 1.032 8 I CA -0.479 60.902 61.300 0.135 0.000 1.073 8 I CB 1.852 39.911 38.000 0.099 0.000 1.251 8 I HN 0.485 nan 8.210 nan 0.000 0.426 9 F N 6.171 126.145 119.950 0.039 0.000 2.427 9 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 9 F C -0.144 175.604 175.800 -0.086 0.000 1.120 9 F CA -1.169 56.847 58.000 0.026 0.000 1.033 9 F CB 1.627 40.596 39.000 -0.051 0.000 1.126 9 F HN 0.215 nan 8.300 nan 0.000 0.462 10 L N 6.931 128.204 121.223 0.084 0.000 2.401 10 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 10 L C -0.703 176.089 176.870 -0.130 0.000 1.004 10 L CA -0.258 54.555 54.840 -0.045 0.000 0.881 10 L CB 0.561 42.617 42.059 -0.004 0.000 1.219 10 L HN 0.688 nan 8.230 nan 0.000 0.441 11 M N 2.419 121.819 119.600 -0.334 0.000 2.811 11 M HA 0.996 5.476 4.480 -0.000 0.000 0.303 11 M C -0.169 175.911 176.300 -0.367 0.000 1.227 11 M CA -0.581 54.473 55.300 -0.410 0.000 0.874 11 M CB 2.247 34.348 32.600 -0.831 0.000 1.681 11 M HN 0.392 nan 8.290 nan 0.000 0.500 12 G N 0.097 108.705 108.800 -0.320 0.000 2.328 12 G HA2 0.414 4.374 3.960 -0.000 0.000 0.299 12 G HA3 0.414 4.374 3.960 -0.000 0.000 0.299 12 G C -3.543 171.206 174.900 -0.251 0.000 1.435 12 G CA -0.910 44.031 45.100 -0.266 0.000 0.865 12 G HN 0.597 nan 8.290 nan 0.000 0.601 13 P HA 0.304 nan 4.420 nan 0.000 0.274 13 P C 0.385 177.584 177.300 -0.168 0.000 1.246 13 P CA 0.063 62.968 63.100 -0.326 0.000 0.795 13 P CB 0.849 32.181 31.700 -0.614 0.000 1.006 14 T N 0.185 114.669 114.554 -0.117 0.000 2.934 14 T HA 0.281 4.631 4.350 -0.000 0.000 0.306 14 T C 1.040 175.725 174.700 -0.024 0.000 1.042 14 T CA 1.126 63.190 62.100 -0.059 0.000 1.145 14 T CB -1.149 67.701 68.868 -0.030 0.000 0.982 14 T HN 0.630 nan 8.240 nan 0.000 0.544 15 A N 2.965 125.774 122.820 -0.019 0.000 3.201 15 A HA -0.144 4.176 4.320 -0.000 0.000 0.260 15 A C 1.698 179.286 177.584 0.006 0.000 1.222 15 A CA 1.371 53.410 52.037 0.002 0.000 1.124 15 A CB -2.271 16.748 19.000 0.031 0.000 1.155 15 A HN 1.668 nan 8.150 nan 0.000 0.924 16 A N -0.689 122.125 122.820 -0.011 0.000 2.119 16 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 16 A C 2.498 180.082 177.584 0.001 0.000 1.153 16 A CA 1.829 53.868 52.037 0.003 0.000 0.692 16 A CB -0.759 18.232 19.000 -0.016 0.000 0.799 16 A HN 2.760 nan 8.150 nan 0.000 0.458 17 G N -0.627 108.165 108.800 -0.013 0.000 2.203 17 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 17 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 17 G C 0.632 175.518 174.900 -0.025 0.000 1.058 17 G CA 0.541 45.631 45.100 -0.016 0.000 0.781 17 G HN 0.494 nan 8.290 nan 0.000 0.496 18 K N -0.663 119.717 120.400 -0.033 0.000 2.057 18 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 18 K C 2.580 179.162 176.600 -0.029 0.000 1.049 18 K CA 1.755 58.020 56.287 -0.036 0.000 0.931 18 K CB -0.195 32.280 32.500 -0.043 0.000 0.714 18 K HN 0.362 nan 8.250 nan 0.000 0.440 19 T N 1.588 116.127 114.554 -0.025 0.000 2.833 19 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 19 T C 1.169 175.824 174.700 -0.075 0.000 1.054 19 T CA 1.420 63.506 62.100 -0.023 0.000 1.135 19 T CB -0.229 68.622 68.868 -0.027 0.000 0.869 19 T HN 0.182 nan 8.240 nan 0.000 0.466 20 D N 0.939 121.299 120.400 -0.066 0.000 2.117 20 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 20 D C 1.996 178.249 176.300 -0.078 0.000 0.982 20 D CA 0.615 54.569 54.000 -0.077 0.000 0.828 20 D CB -0.371 40.403 40.800 -0.044 0.000 0.967 20 D HN 0.220 nan 8.370 nan 0.000 0.464 21 L N 0.778 121.969 121.223 -0.053 0.000 2.156 21 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 21 L C 2.044 178.882 176.870 -0.053 0.000 1.095 21 L CA 1.295 56.111 54.840 -0.040 0.000 0.770 21 L CB -0.712 41.333 42.059 -0.023 0.000 0.914 21 L HN -0.060 nan 8.230 nan 0.000 0.439 22 A N -0.575 122.204 122.820 -0.067 0.000 1.902 22 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 22 A C 2.289 179.791 177.584 -0.137 0.000 1.181 22 A CA 2.159 54.151 52.037 -0.076 0.000 0.623 22 A CB -0.525 18.439 19.000 -0.060 0.000 0.818 22 A HN 0.515 nan 8.150 nan 0.000 0.443 23 M N -0.707 118.738 119.600 -0.258 0.000 2.132 23 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 23 M C 2.545 178.746 176.300 -0.166 0.000 1.065 23 M CA 1.353 56.357 55.300 -0.493 0.000 1.122 23 M CB -0.370 31.760 32.600 -0.782 0.000 1.365 23 M HN 0.489 nan 8.290 nan 0.000 0.411 24 A N 0.462 123.227 122.820 -0.092 0.000 1.902 24 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 24 A C 2.077 179.669 177.584 0.014 0.000 1.181 24 A CA 1.454 53.483 52.037 -0.014 0.000 0.623 24 A CB -0.941 18.053 19.000 -0.010 0.000 0.818 24 A HN 0.451 nan 8.150 nan 0.000 0.443 25 L N -0.886 120.337 121.223 0.001 0.000 2.056 25 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 25 L C 3.067 179.960 176.870 0.038 0.000 1.078 25 L CA 1.021 55.872 54.840 0.019 0.000 0.749 25 L CB -0.487 41.579 42.059 0.012 0.000 0.901 25 L HN 0.433 nan 8.230 nan 0.000 0.433 26 A N -0.577 122.272 122.820 0.049 0.000 2.019 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 26 A C 1.823 179.488 177.584 0.135 0.000 1.164 26 A CA 1.775 53.875 52.037 0.105 0.000 0.644 26 A CB -0.368 18.745 19.000 0.189 0.000 0.805 26 A HN 0.366 nan 8.150 nan 0.000 0.449 27 D N -0.659 119.827 120.400 0.145 0.000 2.323 27 D HA 0.185 4.825 4.640 -0.000 0.000 0.209 27 D C 1.829 178.172 176.300 0.071 0.000 0.973 27 D CA 1.048 55.123 54.000 0.125 0.000 0.874 27 D CB 0.163 41.049 40.800 0.143 0.000 0.930 27 D HN 0.463 nan 8.370 nan 0.000 0.521 28 A N -0.229 122.625 122.820 0.057 0.000 2.014 28 A HA 0.272 4.592 4.320 -0.000 0.000 0.210 28 A C 0.925 178.530 177.584 0.034 0.000 1.188 28 A CA 0.309 52.371 52.037 0.041 0.000 0.731 28 A CB 0.433 19.454 19.000 0.035 0.000 0.858 28 A HN 0.088 nan 8.150 nan 0.000 0.464 29 L N -0.121 121.123 121.223 0.036 0.000 2.350 29 L HA 0.396 4.736 4.340 -0.000 0.000 0.260 29 L C -2.618 174.271 176.870 0.031 0.000 1.015 29 L CA -2.399 52.459 54.840 0.029 0.000 0.821 29 L CB 2.542 44.616 42.059 0.026 0.000 1.370 29 L HN -0.066 nan 8.230 nan 0.000 0.416 30 P HA 0.134 nan 4.420 nan 0.000 0.271 30 P C -0.916 176.398 177.300 0.023 0.000 1.380 30 P CA -0.139 62.975 63.100 0.023 0.000 0.992 30 P CB 0.247 31.957 31.700 0.017 0.000 1.230 31 C N 2.850 122.165 119.300 0.026 0.000 2.505 31 C HA 0.580 5.040 4.460 -0.000 0.000 0.358 31 C C 0.465 175.459 174.990 0.007 0.000 1.226 31 C CA -0.183 58.845 59.018 0.018 0.000 1.900 31 C CB 1.323 29.074 27.740 0.018 0.000 2.306 31 C HN 0.464 nan 8.230 nan 0.000 0.512 32 E N 1.018 121.213 120.200 -0.009 0.000 2.267 32 E HA 0.495 4.845 4.350 -0.000 0.000 0.248 32 E C -1.344 175.221 176.600 -0.059 0.000 0.899 32 E CA -0.085 56.301 56.400 -0.024 0.000 0.764 32 E CB 0.338 30.028 29.700 -0.017 0.000 1.227 32 E HN 0.538 nan 8.360 nan 0.000 0.421 33 L N 5.373 126.528 121.223 -0.114 0.000 2.410 33 L HA 0.347 4.687 4.340 -0.000 0.000 0.273 33 L C -0.055 176.708 176.870 -0.177 0.000 1.144 33 L CA 0.109 54.806 54.840 -0.239 0.000 0.863 33 L CB 0.327 42.035 42.059 -0.586 0.000 1.140 33 L HN 0.556 nan 8.230 nan 0.000 0.463 34 I N 2.603 123.107 120.570 -0.111 0.000 2.447 34 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 34 I C 0.042 176.170 176.117 0.018 0.000 1.023 34 I CA -0.247 61.033 61.300 -0.033 0.000 1.083 34 I CB 2.029 40.008 38.000 -0.036 0.000 1.245 34 I HN 0.496 nan 8.210 nan 0.000 0.434 35 S N 5.113 120.862 115.700 0.082 0.000 2.545 35 S HA 0.413 4.883 4.470 -0.000 0.000 0.275 35 S C -0.250 174.394 174.600 0.073 0.000 1.299 35 S CA -0.367 57.890 58.200 0.095 0.000 1.048 35 S CB 0.699 63.964 63.200 0.108 0.000 0.938 35 S HN 0.374 nan 8.310 nan 0.000 0.496 36 V N 6.234 126.112 119.914 -0.061 0.000 2.225 36 V HA 0.461 4.581 4.120 -0.000 0.000 0.264 36 V C -0.345 175.578 176.094 -0.285 0.000 1.067 36 V CA -0.556 61.581 62.300 -0.272 0.000 0.903 36 V CB 0.520 31.890 31.823 -0.754 0.000 1.136 36 V HN 0.864 nan 8.190 nan 0.000 0.456 37 D N 1.764 122.070 120.400 -0.157 0.000 2.891 37 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 37 D C 1.004 177.207 176.300 -0.161 0.000 1.321 37 D CA 0.084 53.952 54.000 -0.219 0.000 0.929 37 D CB 2.643 43.360 40.800 -0.138 0.000 1.551 37 D HN 0.366 nan 8.370 nan 0.000 0.574 38 S N 1.915 117.418 115.700 -0.329 0.000 2.507 38 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 38 S C 1.462 176.022 174.600 -0.067 0.000 0.988 38 S CA 0.868 58.972 58.200 -0.160 0.000 0.944 38 S CB 0.268 63.286 63.200 -0.304 0.000 0.762 38 S HN 0.425 nan 8.310 nan 0.000 0.526 39 A N 1.041 123.816 122.820 -0.074 0.000 1.993 39 A HA 0.465 4.785 4.320 -0.000 0.000 0.207 39 A C 1.784 179.356 177.584 -0.019 0.000 1.224 39 A CA 0.104 52.152 52.037 0.019 0.000 0.749 39 A CB -0.450 18.548 19.000 -0.003 0.000 0.884 39 A HN 0.407 nan 8.150 nan 0.000 0.467 40 L N 1.025 122.198 121.223 -0.082 0.000 2.450 40 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 40 L C 2.252 179.032 176.870 -0.151 0.000 1.149 40 L CA 1.215 56.001 54.840 -0.090 0.000 0.816 40 L CB -0.899 41.108 42.059 -0.086 0.000 0.932 40 L HN 0.670 nan 8.230 nan 0.000 0.449 41 I N -4.418 115.979 120.570 -0.290 0.000 2.614 41 I HA -0.184 3.986 4.170 -0.000 0.000 0.258 41 I C 0.375 176.228 176.117 -0.440 0.000 1.189 41 I CA 0.482 61.507 61.300 -0.460 0.000 1.462 41 I CB -0.633 36.886 38.000 -0.802 0.000 1.092 41 I HN -0.052 nan 8.210 nan 0.000 0.442 42 Y N 2.981 123.202 120.300 -0.132 0.000 2.365 42 Y HA 0.407 4.957 4.550 -0.000 0.000 0.340 42 Y C 0.697 176.551 175.900 -0.077 0.000 1.016 42 Y CA -0.792 57.243 58.100 -0.108 0.000 1.196 42 Y CB 0.476 38.862 38.460 -0.122 0.000 1.167 42 Y HN -0.011 nan 8.280 nan 0.000 0.509 43 R N 1.330 121.896 120.500 0.110 0.000 2.594 43 R HA 0.263 4.603 4.340 -0.000 0.000 0.272 43 R C 1.092 177.438 176.300 0.075 0.000 1.074 43 R CA 0.704 56.841 56.100 0.062 0.000 1.105 43 R CB 0.347 30.673 30.300 0.043 0.000 1.008 43 R HN 1.069 nan 8.270 nan 0.000 0.472 44 G N 1.640 110.477 108.800 0.061 0.000 2.179 44 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 44 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 44 G C 0.165 175.127 174.900 0.104 0.000 0.977 44 G CA 0.159 45.304 45.100 0.074 0.000 0.641 44 G HN 0.520 nan 8.290 nan 0.000 0.533 45 M N 1.288 120.943 119.600 0.090 0.000 2.182 45 M HA 0.363 4.843 4.480 -0.000 0.000 0.285 45 M C -0.175 176.184 176.300 0.098 0.000 0.956 45 M CA -0.473 54.897 55.300 0.117 0.000 0.878 45 M CB 1.110 33.673 32.600 -0.062 0.000 1.373 45 M HN 0.032 nan 8.290 nan 0.000 0.393 46 D N 0.914 121.370 120.400 0.093 0.000 2.597 46 D HA 0.176 4.816 4.640 -0.000 0.000 0.261 46 D C 1.784 178.065 176.300 -0.032 0.000 1.023 46 D CA 0.770 54.783 54.000 0.020 0.000 0.927 46 D CB 0.649 41.453 40.800 0.007 0.000 1.168 46 D HN 0.424 nan 8.370 nan 0.000 0.491 47 I N 1.597 122.136 120.570 -0.053 0.000 2.193 47 I HA -0.062 4.108 4.170 -0.000 0.000 0.240 47 I C 2.468 178.315 176.117 -0.449 0.000 1.084 47 I CA 1.456 62.642 61.300 -0.189 0.000 1.365 47 I CB -0.407 37.506 38.000 -0.145 0.000 1.064 47 I HN 0.002 nan 8.210 nan 0.000 0.410 48 G N 0.134 108.507 108.800 -0.712 0.000 2.509 48 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 48 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 48 G C 1.502 176.194 174.900 -0.347 0.000 1.124 48 G CA 1.287 45.562 45.100 -1.375 0.000 0.776 48 G HN 0.483 nan 8.290 nan 0.000 0.547 49 T N -3.296 111.226 114.554 -0.052 0.000 3.069 49 T HA 0.506 4.856 4.350 -0.000 0.000 0.252 49 T C 1.449 176.113 174.700 -0.061 0.000 1.053 49 T CA 0.895 63.004 62.100 0.015 0.000 0.964 49 T CB 0.213 69.105 68.868 0.039 0.000 1.005 49 T HN 1.270 nan 8.240 nan 0.000 0.532 50 A N 1.061 123.811 122.820 -0.118 0.000 2.822 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.287 50 A C 0.478 178.010 177.584 -0.086 0.000 1.479 50 A CA 1.117 53.091 52.037 -0.104 0.000 0.779 50 A CB -2.504 16.447 19.000 -0.083 0.000 1.022 50 A HN 0.783 nan 8.150 nan 0.000 0.532 51 K N -0.092 120.259 120.400 -0.082 0.000 2.382 51 K HA 0.350 4.670 4.320 -0.000 0.000 0.275 51 K C -2.136 174.404 176.600 -0.099 0.000 1.009 51 K CA -1.225 55.008 56.287 -0.089 0.000 0.970 51 K CB 0.300 32.758 32.500 -0.070 0.000 0.934 51 K HN 0.239 nan 8.250 nan 0.000 0.479 52 P HA -0.072 nan 4.420 nan 0.000 0.267 52 P C -0.830 176.419 177.300 -0.084 0.000 1.200 52 P CA -0.093 62.932 63.100 -0.125 0.000 0.772 52 P CB 0.687 32.256 31.700 -0.218 0.000 0.855 53 S N 2.116 117.786 115.700 -0.049 0.000 2.576 53 S HA 0.051 4.521 4.470 -0.000 0.000 0.272 53 S C 1.328 175.917 174.600 -0.019 0.000 1.352 53 S CA -0.293 57.890 58.200 -0.028 0.000 1.021 53 S CB 0.566 63.759 63.200 -0.011 0.000 0.887 53 S HN 0.429 nan 8.310 nan 0.000 0.542 54 R N 1.168 121.660 120.500 -0.012 0.000 2.120 54 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 54 R C 2.184 178.488 176.300 0.007 0.000 1.123 54 R CA 1.823 57.920 56.100 -0.005 0.000 0.975 54 R CB -0.274 30.024 30.300 -0.003 0.000 0.866 54 R HN 0.883 nan 8.270 nan 0.000 0.446 55 E N 0.575 120.782 120.200 0.012 0.000 2.106 55 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 55 E C 1.926 178.553 176.600 0.044 0.000 0.984 55 E CA 0.638 57.050 56.400 0.020 0.000 0.806 55 E CB -0.522 29.189 29.700 0.019 0.000 0.750 55 E HN 0.310 nan 8.360 nan 0.000 0.458 56 L N 1.144 122.404 121.223 0.062 0.000 2.056 56 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 56 L C 2.450 179.419 176.870 0.166 0.000 1.078 56 L CA 1.183 56.105 54.840 0.137 0.000 0.749 56 L CB -0.725 41.389 42.059 0.093 0.000 0.901 56 L HN 0.134 nan 8.230 nan 0.000 0.433 57 L N -0.313 120.957 121.223 0.077 0.000 2.191 57 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 57 L C 2.750 179.671 176.870 0.085 0.000 1.103 57 L CA 0.948 55.838 54.840 0.084 0.000 0.769 57 L CB -0.731 41.333 42.059 0.009 0.000 0.908 57 L HN 0.276 nan 8.230 nan 0.000 0.438 58 A N 1.286 124.132 122.820 0.043 0.000 1.902 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 58 A C 2.360 179.928 177.584 -0.028 0.000 1.181 58 A CA 1.704 53.746 52.037 0.010 0.000 0.623 58 A CB -0.404 18.595 19.000 -0.002 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.443 59 R N -2.910 117.553 120.500 -0.062 0.000 2.210 59 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 59 R C -0.579 175.449 176.300 -0.454 0.000 1.010 59 R CA 0.571 56.512 56.100 -0.264 0.000 1.008 59 R CB -0.135 29.960 30.300 -0.342 0.000 0.923 59 R HN 0.438 nan 8.270 nan 0.000 0.469 60 Y N 1.407 121.748 120.300 0.068 0.000 2.662 60 Y HA 0.446 4.996 4.550 -0.000 0.000 0.358 60 Y C -2.537 173.473 175.900 0.183 0.000 1.041 60 Y CA -3.329 54.830 58.100 0.099 0.000 1.184 60 Y CB 1.346 39.889 38.460 0.138 0.000 1.114 60 Y HN -0.045 nan 8.280 nan 0.000 0.650 61 P HA 0.026 nan 4.420 nan 0.000 0.264 61 P C -0.681 176.741 177.300 0.203 0.000 1.193 61 P CA 0.520 63.728 63.100 0.181 0.000 0.763 61 P CB 0.451 32.195 31.700 0.073 0.000 0.810 62 H N 2.201 121.290 119.070 0.032 0.000 2.505 62 H HA 0.387 4.943 4.556 0.000 0.000 0.338 62 H C 0.391 175.718 175.328 -0.002 0.000 1.057 62 H CA -0.539 55.520 56.048 0.018 0.000 1.202 62 H CB 0.905 30.672 29.762 0.009 0.000 1.466 62 H HN 0.144 nan 8.280 nan 0.000 0.499 63 R N 2.662 123.205 120.500 0.071 0.000 2.582 63 R HA 0.201 4.541 4.340 -0.000 0.000 0.271 63 R C 0.408 176.728 176.300 0.034 0.000 1.078 63 R CA -0.456 55.661 56.100 0.029 0.000 1.127 63 R CB 0.283 30.578 30.300 -0.008 0.000 1.038 63 R HN 0.896 nan 8.270 nan 0.000 0.500 64 L N 0.556 121.777 121.223 -0.004 0.000 4.140 64 L HA -0.227 4.113 4.340 -0.000 0.000 0.406 64 L C -0.331 176.498 176.870 -0.069 0.000 1.175 64 L CA 0.510 55.328 54.840 -0.036 0.000 0.939 64 L CB -1.633 40.445 42.059 0.031 0.000 2.105 64 L HN 0.575 nan 8.230 nan 0.000 0.803 65 I N 0.345 120.886 120.570 -0.050 0.000 2.474 65 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 65 I C 0.340 176.409 176.117 -0.080 0.000 1.005 65 I CA -0.452 60.806 61.300 -0.071 0.000 1.113 65 I CB 1.669 39.644 38.000 -0.042 0.000 1.289 65 I HN 0.079 nan 8.210 nan 0.000 0.436 66 D N 4.551 124.891 120.400 -0.100 0.000 2.746 66 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 66 D C 0.632 176.881 176.300 -0.085 0.000 1.129 66 D CA 1.031 54.987 54.000 -0.072 0.000 0.691 66 D CB -0.675 40.103 40.800 -0.037 0.000 1.077 66 D HN 0.649 nan 8.370 nan 0.000 0.432 67 I N -4.131 116.348 120.570 -0.152 0.000 4.018 67 I HA 0.281 4.451 4.170 -0.000 0.000 0.337 67 I C 0.687 176.715 176.117 -0.148 0.000 1.327 67 I CA -0.006 61.206 61.300 -0.146 0.000 1.100 67 I CB 0.461 38.348 38.000 -0.188 0.000 1.025 67 I HN -0.182 nan 8.210 nan 0.000 0.396 68 R N 1.145 121.549 120.500 -0.160 0.000 2.740 68 R HA 0.447 4.787 4.340 -0.000 0.000 0.273 68 R C -1.575 174.780 176.300 0.092 0.000 0.998 68 R CA -0.734 55.323 56.100 -0.072 0.000 0.900 68 R CB 1.568 31.741 30.300 -0.211 0.000 1.223 68 R HN 0.174 nan 8.270 nan 0.000 0.466 69 D N 1.223 121.706 120.400 0.138 0.000 2.264 69 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 69 D C -1.616 174.811 176.300 0.211 0.000 1.070 69 D CA -1.922 52.164 54.000 0.145 0.000 0.912 69 D CB 1.464 42.314 40.800 0.082 0.000 1.193 69 D HN 0.173 nan 8.370 nan 0.000 0.427 70 P HA -0.063 nan 4.420 nan 0.000 0.223 70 P C 0.266 177.462 177.300 -0.173 0.000 1.144 70 P CA 0.861 63.819 63.100 -0.237 0.000 0.783 70 P CB 0.139 31.716 31.700 -0.205 0.000 0.771 71 A N -1.166 121.641 122.820 -0.022 0.000 2.238 71 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 71 A C 0.865 178.474 177.584 0.042 0.000 1.177 71 A CA 0.467 52.501 52.037 -0.004 0.000 0.804 71 A CB -0.445 18.572 19.000 0.028 0.000 0.823 71 A HN 0.187 nan 8.150 nan 0.000 0.482 72 E N -0.439 119.829 120.200 0.112 0.000 2.227 72 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 72 E C -0.583 176.163 176.600 0.244 0.000 0.990 72 E CA -0.480 56.018 56.400 0.163 0.000 0.856 72 E CB 1.417 31.218 29.700 0.168 0.000 1.159 72 E HN 0.150 nan 8.360 nan 0.000 0.401 73 S N 0.789 116.610 115.700 0.202 0.000 2.681 73 S HA 0.478 4.947 4.470 -0.000 0.000 0.299 73 S C -1.693 173.079 174.600 0.286 0.000 1.113 73 S CA -0.456 57.882 58.200 0.230 0.000 1.013 73 S CB 0.582 63.865 63.200 0.140 0.000 1.076 73 S HN 0.475 nan 8.310 nan 0.000 0.534 74 Y N 1.965 122.323 120.300 0.096 0.000 2.307 74 Y HA 0.400 4.950 4.550 0.000 0.000 0.323 74 Y C -0.186 175.760 175.900 0.078 0.000 1.100 74 Y CA -0.690 57.436 58.100 0.044 0.000 1.140 74 Y CB 1.276 39.722 38.460 -0.022 0.000 1.159 74 Y HN 0.766 nan 8.280 nan 0.000 0.436 75 S N 2.861 118.430 115.700 -0.219 0.000 2.652 75 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 75 S C 1.145 175.579 174.600 -0.277 0.000 1.243 75 S CA -0.202 57.911 58.200 -0.146 0.000 0.999 75 S CB 1.717 64.855 63.200 -0.103 0.000 0.973 75 S HN 0.914 nan 8.310 nan 0.000 0.544 76 A N 1.057 123.836 122.820 -0.067 0.000 2.015 76 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 76 A C 2.242 179.742 177.584 -0.141 0.000 1.163 76 A CA 1.466 53.451 52.037 -0.087 0.000 0.646 76 A CB -1.480 17.595 19.000 0.125 0.000 0.806 76 A HN 1.268 nan 8.150 nan 0.000 0.448 77 A N -0.029 122.711 122.820 -0.133 0.000 1.929 77 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 77 A C 1.903 179.356 177.584 -0.218 0.000 1.176 77 A CA 1.451 53.414 52.037 -0.125 0.000 0.628 77 A CB -0.388 18.563 19.000 -0.083 0.000 0.816 77 A HN 0.619 nan 8.150 nan 0.000 0.444 78 E N -1.257 118.731 120.200 -0.353 0.000 2.072 78 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 78 E C 1.752 178.037 176.600 -0.527 0.000 0.982 78 E CA 1.163 57.290 56.400 -0.456 0.000 0.803 78 E CB -0.281 29.019 29.700 -0.666 0.000 0.755 78 E HN 0.704 nan 8.360 nan 0.000 0.453 79 F N 2.492 121.934 119.950 -0.846 0.000 2.102 79 F HA -0.218 4.309 4.527 0.000 0.000 0.298 79 F C 2.442 178.017 175.800 -0.375 0.000 1.105 79 F CA 1.772 59.391 58.000 -0.635 0.000 1.239 79 F CB -0.141 38.167 39.000 -1.152 0.000 0.991 79 F HN -0.196 nan 8.300 nan 0.000 0.474 80 R N 1.151 121.389 120.500 -0.438 0.000 2.112 80 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 80 R C 2.229 178.319 176.300 -0.350 0.000 1.137 80 R CA 2.166 58.052 56.100 -0.356 0.000 0.944 80 R CB -1.291 28.939 30.300 -0.118 0.000 0.857 80 R HN 0.375 nan 8.270 nan 0.000 0.435 81 A N 0.393 123.054 122.820 -0.264 0.000 1.877 81 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 81 A C 1.865 179.324 177.584 -0.209 0.000 1.186 81 A CA 1.870 53.795 52.037 -0.187 0.000 0.620 81 A CB -0.749 18.169 19.000 -0.136 0.000 0.822 81 A HN 0.496 nan 8.150 nan 0.000 0.443 82 D N 0.027 120.277 120.400 -0.250 0.000 2.117 82 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 82 D C 2.204 178.330 176.300 -0.291 0.000 0.987 82 D CA 1.532 55.411 54.000 -0.201 0.000 0.829 82 D CB -0.387 40.358 40.800 -0.092 0.000 0.961 82 D HN 0.420 nan 8.370 nan 0.000 0.460 83 A N 0.457 122.946 122.820 -0.552 0.000 1.898 83 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 83 A C 2.357 179.760 177.584 -0.301 0.000 1.181 83 A CA 0.782 52.481 52.037 -0.562 0.000 0.620 83 A CB -0.747 17.605 19.000 -1.080 0.000 0.819 83 A HN 0.199 nan 8.150 nan 0.000 0.442 84 L N -0.739 120.339 121.223 -0.240 0.000 2.083 84 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 84 L C 3.079 179.924 176.870 -0.042 0.000 1.083 84 L CA 1.088 55.877 54.840 -0.085 0.000 0.752 84 L CB -0.539 41.494 42.059 -0.043 0.000 0.899 84 L HN 0.456 nan 8.230 nan 0.000 0.433 85 A N -0.079 122.696 122.820 -0.076 0.000 1.898 85 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 85 A C 2.525 180.085 177.584 -0.039 0.000 1.181 85 A CA 1.574 53.585 52.037 -0.044 0.000 0.620 85 A CB -0.612 18.355 19.000 -0.054 0.000 0.819 85 A HN 0.389 nan 8.150 nan 0.000 0.442 86 A N -0.553 122.223 122.820 -0.073 0.000 1.930 86 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 86 A C 2.245 179.801 177.584 -0.046 0.000 1.175 86 A CA 1.723 53.723 52.037 -0.062 0.000 0.627 86 A CB -0.518 18.429 19.000 -0.088 0.000 0.815 86 A HN 0.524 nan 8.150 nan 0.000 0.443 87 M N -0.611 118.950 119.600 -0.065 0.000 2.175 87 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 87 M C 2.518 178.870 176.300 0.086 0.000 1.063 87 M CA 1.354 56.615 55.300 -0.066 0.000 1.119 87 M CB -0.367 32.087 32.600 -0.243 0.000 1.377 87 M HN 0.479 nan 8.290 nan 0.000 0.415 88 A N 0.321 123.212 122.820 0.119 0.000 1.898 88 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 88 A C 2.132 179.757 177.584 0.070 0.000 1.181 88 A CA 1.825 53.940 52.037 0.130 0.000 0.620 88 A CB -0.582 18.469 19.000 0.085 0.000 0.819 88 A HN 0.422 nan 8.150 nan 0.000 0.442 89 K N -0.350 120.072 120.400 0.035 0.000 2.057 89 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 89 K C 2.145 178.759 176.600 0.023 0.000 1.049 89 K CA 1.204 57.503 56.287 0.019 0.000 0.931 89 K CB -0.300 32.202 32.500 0.004 0.000 0.714 89 K HN 0.377 nan 8.250 nan 0.000 0.440 90 A N 0.284 123.119 122.820 0.024 0.000 1.873 90 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 90 A C 2.173 179.784 177.584 0.044 0.000 1.186 90 A CA 2.067 54.118 52.037 0.023 0.000 0.616 90 A CB -0.979 18.027 19.000 0.009 0.000 0.823 90 A HN 0.393 nan 8.150 nan 0.000 0.442 91 T N 0.453 115.055 114.554 0.080 0.000 2.746 91 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 91 T C 2.157 176.891 174.700 0.057 0.000 1.039 91 T CA 1.562 63.723 62.100 0.102 0.000 1.142 91 T CB -0.450 68.531 68.868 0.188 0.000 0.866 91 T HN 0.595 nan 8.240 nan 0.000 0.444 92 A N 1.583 124.430 122.820 0.045 0.000 2.024 92 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 92 A C 2.143 179.738 177.584 0.018 0.000 1.164 92 A CA 1.058 53.109 52.037 0.025 0.000 0.643 92 A CB -0.292 18.719 19.000 0.019 0.000 0.806 92 A HN 0.371 nan 8.150 nan 0.000 0.451 93 R N -1.387 119.126 120.500 0.021 0.000 2.388 93 R HA 0.215 4.555 4.340 -0.000 0.000 0.247 93 R C 1.129 177.439 176.300 0.016 0.000 0.931 93 R CA 0.549 56.658 56.100 0.015 0.000 1.082 93 R CB -0.082 30.225 30.300 0.011 0.000 1.135 93 R HN 0.664 nan 8.270 nan 0.000 0.525 94 G N 2.115 110.929 108.800 0.022 0.000 2.155 94 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 94 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 94 G C 0.095 175.010 174.900 0.025 0.000 0.983 94 G CA 0.201 45.315 45.100 0.022 0.000 0.676 94 G HN 0.300 nan 8.290 nan 0.000 0.528 95 R N -0.560 119.956 120.500 0.027 0.000 2.457 95 R HA 0.623 4.963 4.340 -0.000 0.000 0.284 95 R C 0.504 176.823 176.300 0.033 0.000 1.024 95 R CA -0.716 55.398 56.100 0.024 0.000 1.025 95 R CB 1.001 31.311 30.300 0.016 0.000 1.063 95 R HN 0.262 nan 8.270 nan 0.000 0.493 96 I N 4.221 124.808 120.570 0.029 0.000 2.312 96 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 96 I C -2.042 174.085 176.117 0.018 0.000 1.031 96 I CA -2.305 59.015 61.300 0.033 0.000 1.293 96 I CB 1.308 39.327 38.000 0.031 0.000 1.403 96 I HN 0.220 nan 8.210 nan 0.000 0.484 97 P HA 0.091 nan 4.420 nan 0.000 0.267 97 P C -0.731 176.580 177.300 0.018 0.000 1.209 97 P CA 0.014 63.101 63.100 -0.022 0.000 0.763 97 P CB 0.519 32.157 31.700 -0.105 0.000 0.816 98 L N 4.999 126.231 121.223 0.014 0.000 2.366 98 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 98 L C -1.127 175.765 176.870 0.037 0.000 1.010 98 L CA -0.988 53.878 54.840 0.042 0.000 0.879 98 L CB 0.527 42.589 42.059 0.005 0.000 1.228 98 L HN 0.164 nan 8.230 nan 0.000 0.439 99 L N 5.429 126.718 121.223 0.109 0.000 2.283 99 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 99 L C -0.033 176.902 176.870 0.109 0.000 1.073 99 L CA 0.219 55.095 54.840 0.061 0.000 0.822 99 L CB 1.319 43.363 42.059 -0.024 0.000 1.186 99 L HN 0.287 nan 8.230 nan 0.000 0.436 100 V N 3.945 123.893 119.914 0.058 0.000 2.495 100 V HA 1.023 5.143 4.120 -0.000 0.000 0.298 100 V C 0.093 176.219 176.094 0.052 0.000 1.031 100 V CA 0.404 62.749 62.300 0.074 0.000 0.871 100 V CB 1.115 32.962 31.823 0.040 0.000 0.988 100 V HN 0.830 nan 8.190 nan 0.000 0.432 101 G N 3.907 112.750 108.800 0.071 0.000 2.315 101 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 101 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 101 G C 0.082 174.981 174.900 -0.001 0.000 1.300 101 G CA -0.006 45.085 45.100 -0.015 0.000 0.843 101 G HN 1.309 nan 8.290 nan 0.000 0.527 102 G N -1.069 107.666 108.800 -0.109 0.000 3.441 102 G HA2 0.401 4.361 3.960 -0.000 0.000 0.263 102 G HA3 0.401 4.361 3.960 -0.000 0.000 0.263 102 G C 0.294 175.042 174.900 -0.253 0.000 1.014 102 G CA 0.711 45.717 45.100 -0.157 0.000 0.833 102 G HN 0.782 nan 8.290 nan 0.000 0.514 103 T N 3.431 117.770 114.554 -0.358 0.000 2.992 103 T HA 0.147 4.497 4.350 -0.000 0.000 0.299 103 T C 1.792 176.181 174.700 -0.518 0.000 1.027 103 T CA -0.368 61.390 62.100 -0.571 0.000 1.001 103 T CB 0.731 69.023 68.868 -0.960 0.000 1.005 103 T HN -0.052 nan 8.240 nan 0.000 0.599 104 M N 2.059 121.336 119.600 -0.538 0.000 2.202 104 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 104 M C 2.010 177.989 176.300 -0.536 0.000 1.063 104 M CA 1.170 56.159 55.300 -0.518 0.000 1.097 104 M CB -1.236 30.852 32.600 -0.853 0.000 1.382 104 M HN 0.490 nan 8.290 nan 0.000 0.413 105 L N -0.842 119.910 121.223 -0.785 0.000 2.131 105 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 105 L C 2.426 179.286 176.870 -0.017 0.000 1.092 105 L CA 1.227 55.830 54.840 -0.395 0.000 0.759 105 L CB -0.335 41.573 42.059 -0.252 0.000 0.903 105 L HN 0.121 nan 8.230 nan 0.000 0.435 106 Y N -1.159 118.913 120.300 -0.379 0.000 2.163 106 Y HA -0.237 4.314 4.550 0.000 0.000 0.288 106 Y C 2.437 178.208 175.900 -0.215 0.000 1.136 106 Y CA 0.954 58.734 58.100 -0.533 0.000 1.147 106 Y CB -1.230 36.391 38.460 -1.399 0.000 0.987 106 Y HN 0.168 nan 8.280 nan 0.000 0.509 107 Y N -0.031 120.274 120.300 0.008 0.000 2.207 107 Y HA -0.283 4.267 4.550 -0.000 0.000 0.287 107 Y C 2.549 178.676 175.900 0.379 0.000 1.156 107 Y CA 1.754 59.933 58.100 0.132 0.000 1.182 107 Y CB -0.246 38.254 38.460 0.066 0.000 0.979 107 Y HN -0.054 nan 8.280 nan 0.000 0.521 108 K N 0.453 121.179 120.400 0.544 0.000 2.009 108 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 108 K C 2.266 179.041 176.600 0.291 0.000 1.049 108 K CA 1.413 57.941 56.287 0.402 0.000 0.929 108 K CB -0.702 32.033 32.500 0.391 0.000 0.714 108 K HN 0.219 nan 8.250 nan 0.000 0.440 109 A N 0.493 123.467 122.820 0.257 0.000 1.940 109 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 109 A C 2.239 179.945 177.584 0.203 0.000 1.176 109 A CA 1.587 53.746 52.037 0.203 0.000 0.631 109 A CB -0.670 18.441 19.000 0.184 0.000 0.814 109 A HN 0.336 nan 8.150 nan 0.000 0.446 110 L N -1.003 120.382 121.223 0.271 0.000 2.072 110 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 110 L C 2.545 179.588 176.870 0.288 0.000 1.079 110 L CA 1.059 56.054 54.840 0.258 0.000 0.752 110 L CB -0.299 41.944 42.059 0.307 0.000 0.906 110 L HN 0.406 nan 8.230 nan 0.000 0.436 111 L N -1.035 120.400 121.223 0.353 0.000 2.109 111 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 111 L C 1.742 178.720 176.870 0.180 0.000 1.086 111 L CA 1.108 56.127 54.840 0.298 0.000 0.760 111 L CB -0.087 42.166 42.059 0.324 0.000 0.910 111 L HN 0.323 nan 8.230 nan 0.000 0.437 112 E N -1.439 118.857 120.200 0.160 0.000 3.770 112 E HA 0.363 4.713 4.350 -0.000 0.000 0.331 112 E C 0.182 176.842 176.600 0.101 0.000 0.714 112 E CA -0.039 56.427 56.400 0.110 0.000 1.547 112 E CB 0.148 29.904 29.700 0.093 0.000 2.420 112 E HN 0.161 nan 8.360 nan 0.000 0.501 200 P HA 0.213 nan 4.420 nan 0.000 0.228 200 P C -1.325 175.712 177.300 -0.439 0.000 1.748 200 P CA 0.213 63.212 63.100 -0.168 0.000 0.909 200 P CB -0.466 31.092 31.700 -0.235 0.000 1.882 201 Y N -1.658 118.639 120.300 -0.006 0.000 2.571 201 Y HA 0.280 4.831 4.550 0.000 0.000 0.341 201 Y C 0.534 176.403 175.900 -0.053 0.000 1.076 201 Y CA -0.835 57.253 58.100 -0.020 0.000 1.029 201 Y CB 1.584 40.044 38.460 0.000 0.000 1.308 201 Y HN -0.287 nan 8.280 nan 0.000 0.461 202 T N 3.151 117.760 114.554 0.092 0.000 2.727 202 T HA 0.476 4.826 4.350 -0.000 0.000 0.298 202 T C -0.547 174.138 174.700 -0.025 0.000 0.942 202 T CA -0.436 61.662 62.100 -0.004 0.000 0.997 202 T CB -0.105 68.745 68.868 -0.030 0.000 0.917 202 T HN 0.297 nan 8.240 nan 0.000 0.487 203 V N 2.837 122.689 119.914 -0.102 0.000 2.435 203 V HA 0.730 4.850 4.120 -0.000 0.000 0.290 203 V C 0.274 176.259 176.094 -0.180 0.000 1.030 203 V CA -1.194 60.981 62.300 -0.209 0.000 0.881 203 V CB 1.480 33.015 31.823 -0.480 0.000 0.983 203 V HN 0.974 nan 8.190 nan 0.000 0.445 204 A N 4.520 127.268 122.820 -0.121 0.000 2.260 204 A HA 0.644 4.964 4.320 -0.000 0.000 0.314 204 A C -0.187 177.445 177.584 0.081 0.000 1.257 204 A CA -0.526 51.522 52.037 0.017 0.000 0.871 204 A CB 0.402 19.416 19.000 0.024 0.000 1.166 204 A HN 0.839 nan 8.150 nan 0.000 0.522 205 Q N 2.569 122.478 119.800 0.181 0.000 2.347 205 Q HA 0.494 4.834 4.340 -0.000 0.000 0.262 205 Q C -1.064 174.933 176.000 -0.005 0.000 0.980 205 Q CA -0.577 55.277 55.803 0.085 0.000 0.867 205 Q CB 1.790 30.595 28.738 0.112 0.000 1.242 205 Q HN 0.545 nan 8.270 nan 0.000 0.453 206 L N 1.473 122.645 121.223 -0.085 0.000 2.334 206 L HA 0.851 5.191 4.340 -0.000 0.000 0.273 206 L C -0.281 176.358 176.870 -0.385 0.000 1.013 206 L CA -0.676 54.039 54.840 -0.208 0.000 0.816 206 L CB 1.488 43.495 42.059 -0.087 0.000 1.278 206 L HN 0.660 nan 8.230 nan 0.000 0.431 207 A N 3.396 125.874 122.820 -0.570 0.000 2.414 207 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 207 A C -1.204 176.110 177.584 -0.450 0.000 1.054 207 A CA -0.436 51.131 52.037 -0.782 0.000 0.724 207 A CB 1.998 19.983 19.000 -1.692 0.000 1.267 207 A HN 0.687 nan 8.150 nan 0.000 0.418 208 I N 1.194 121.634 120.570 -0.217 0.000 2.582 208 I HA 0.809 4.979 4.170 -0.000 0.000 0.292 208 I C -0.377 175.828 176.117 0.147 0.000 1.066 208 I CA -0.333 60.981 61.300 0.024 0.000 1.053 208 I CB 1.852 39.842 38.000 -0.018 0.000 1.241 208 I HN 1.141 nan 8.210 nan 0.000 0.421 209 A N 6.589 129.564 122.820 0.260 0.000 2.583 209 A HA 0.711 5.031 4.320 -0.000 0.000 0.292 209 A C -3.086 174.611 177.584 0.188 0.000 1.045 209 A CA -1.027 51.165 52.037 0.259 0.000 0.672 209 A CB 1.355 20.635 19.000 0.466 0.000 1.283 209 A HN 0.392 nan 8.150 nan 0.000 0.419 210 P HA 0.297 nan 4.420 nan 0.000 0.271 210 P C 0.404 177.717 177.300 0.021 0.000 1.218 210 P CA 0.014 63.153 63.100 0.066 0.000 0.780 210 P CB 0.629 32.358 31.700 0.049 0.000 0.901 211 E N 0.508 120.695 120.200 -0.021 0.000 2.070 211 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 211 E C 0.293 176.823 176.600 -0.117 0.000 1.004 211 E CA 1.117 57.470 56.400 -0.078 0.000 0.805 211 E CB -0.047 29.613 29.700 -0.066 0.000 0.744 211 E HN 0.506 nan 8.360 nan 0.000 0.451 212 Q N 0.408 120.151 119.800 -0.094 0.000 2.314 212 Q HA 0.223 4.563 4.340 -0.000 0.000 0.259 212 Q C 0.459 176.371 176.000 -0.147 0.000 0.951 212 Q CA -0.002 55.725 55.803 -0.126 0.000 0.909 212 Q CB 1.429 30.111 28.738 -0.094 0.000 1.236 212 Q HN 0.164 nan 8.270 nan 0.000 0.444 213 R N 1.363 121.717 120.500 -0.243 0.000 2.193 213 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 213 R C 1.254 177.304 176.300 -0.416 0.000 1.110 213 R CA 1.016 56.918 56.100 -0.330 0.000 0.988 213 R CB 0.294 30.299 30.300 -0.492 0.000 0.871 213 R HN 0.510 nan 8.270 nan 0.000 0.458 214 Q N -0.033 119.606 119.800 -0.269 0.000 2.124 214 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 214 Q C 2.088 178.049 176.000 -0.065 0.000 0.977 214 Q CA 1.155 56.861 55.803 -0.160 0.000 0.850 214 Q CB -0.218 28.474 28.738 -0.078 0.000 0.901 214 Q HN 0.126 nan 8.270 nan 0.000 0.429 215 V N 0.242 120.122 119.914 -0.057 0.000 2.427 215 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 215 V C 1.994 178.105 176.094 0.027 0.000 1.051 215 V CA 1.353 63.649 62.300 -0.006 0.000 1.048 215 V CB -0.515 31.305 31.823 -0.006 0.000 0.666 215 V HN 0.289 nan 8.190 nan 0.000 0.456 216 L N -0.215 121.021 121.223 0.021 0.000 2.056 216 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 216 L C 2.394 179.372 176.870 0.180 0.000 1.078 216 L CA 2.040 56.938 54.840 0.096 0.000 0.749 216 L CB -0.841 41.307 42.059 0.147 0.000 0.901 216 L HN 0.421 nan 8.230 nan 0.000 0.433 217 H N -1.287 117.820 119.070 0.062 0.000 2.387 217 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 217 H C 2.128 177.476 175.328 0.032 0.000 1.090 217 H CA 0.678 56.753 56.048 0.044 0.000 1.332 217 H CB 0.051 29.832 29.762 0.032 0.000 1.386 217 H HN 0.543 nan 8.280 nan 0.000 0.516 218 A N 1.298 124.211 122.820 0.156 0.000 1.902 218 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 218 A C 2.262 179.893 177.584 0.079 0.000 1.181 218 A CA 1.697 53.789 52.037 0.092 0.000 0.623 218 A CB -0.380 18.657 19.000 0.062 0.000 0.818 218 A HN 0.226 nan 8.150 nan 0.000 0.443 219 R N 0.357 120.904 120.500 0.080 0.000 2.092 219 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 219 R C 1.681 178.027 176.300 0.077 0.000 1.119 219 R CA 1.734 57.874 56.100 0.066 0.000 0.970 219 R CB -0.883 29.451 30.300 0.058 0.000 0.864 219 R HN 0.532 nan 8.270 nan 0.000 0.440 220 I N 0.427 121.054 120.570 0.096 0.000 2.226 220 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 220 I C 2.275 178.454 176.117 0.102 0.000 1.100 220 I CA 1.409 62.766 61.300 0.095 0.000 1.374 220 I CB -0.412 37.643 38.000 0.091 0.000 1.057 220 I HN 0.348 nan 8.210 nan 0.000 0.413 221 A N -0.070 122.797 122.820 0.077 0.000 1.873 221 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 221 A C 2.321 179.973 177.584 0.113 0.000 1.186 221 A CA 1.574 53.654 52.037 0.073 0.000 0.616 221 A CB -0.677 18.346 19.000 0.038 0.000 0.823 221 A HN 0.448 nan 8.150 nan 0.000 0.442 222 Q N -0.018 119.833 119.800 0.085 0.000 2.084 222 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 222 Q C 2.302 178.346 176.000 0.074 0.000 0.978 222 Q CA 1.889 57.736 55.803 0.072 0.000 0.844 222 Q CB -0.314 28.454 28.738 0.051 0.000 0.898 222 Q HN 0.698 nan 8.270 nan 0.000 0.426 223 R N -0.789 119.755 120.500 0.074 0.000 2.081 223 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 223 R C 2.273 178.599 176.300 0.044 0.000 1.131 223 R CA 1.409 57.535 56.100 0.044 0.000 0.960 223 R CB -0.438 29.884 30.300 0.037 0.000 0.856 223 R HN 0.278 nan 8.270 nan 0.000 0.436 224 F N 1.293 121.232 119.950 -0.019 0.000 2.102 224 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 224 F C 2.270 178.074 175.800 0.006 0.000 1.105 224 F CA 1.570 59.562 58.000 -0.012 0.000 1.239 224 F CB -0.019 38.980 39.000 -0.002 0.000 0.991 224 F HN -0.071 nan 8.300 nan 0.000 0.474 225 R N -0.447 120.170 120.500 0.195 0.000 2.096 225 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 225 R C 2.155 178.465 176.300 0.016 0.000 1.127 225 R CA 1.521 57.690 56.100 0.114 0.000 0.968 225 R CB -0.545 29.827 30.300 0.121 0.000 0.861 225 R HN 0.298 nan 8.270 nan 0.000 0.440 226 Q N 0.760 120.557 119.800 -0.005 0.000 2.123 226 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 226 Q C 1.921 177.876 176.000 -0.076 0.000 0.966 226 Q CA 1.509 57.296 55.803 -0.028 0.000 0.845 226 Q CB -0.011 28.714 28.738 -0.022 0.000 0.907 226 Q HN 0.275 nan 8.270 nan 0.000 0.439 227 M N -0.737 118.768 119.600 -0.159 0.000 2.108 227 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 227 M C 1.559 177.793 176.300 -0.110 0.000 1.066 227 M CA 1.047 56.206 55.300 -0.235 0.000 1.107 227 M CB -0.259 32.032 32.600 -0.516 0.000 1.356 227 M HN 0.226 nan 8.290 nan 0.000 0.406 228 L N 0.024 121.180 121.223 -0.112 0.000 2.131 228 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 228 L C 2.381 179.262 176.870 0.019 0.000 1.092 228 L CA 1.681 56.499 54.840 -0.037 0.000 0.759 228 L CB -1.421 40.599 42.059 -0.065 0.000 0.903 228 L HN 0.344 nan 8.230 nan 0.000 0.435 229 E N -0.426 119.778 120.200 0.008 0.000 2.216 229 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 229 E C 1.824 178.426 176.600 0.003 0.000 0.988 229 E CA 0.498 56.907 56.400 0.015 0.000 0.834 229 E CB 0.142 29.849 29.700 0.011 0.000 0.772 229 E HN 0.474 nan 8.360 nan 0.000 0.479 230 Q N -0.626 119.167 119.800 -0.012 0.000 2.320 230 Q HA 0.150 4.490 4.340 -0.000 0.000 0.201 230 Q C 0.837 176.837 176.000 0.001 0.000 0.910 230 Q CA 0.545 56.340 55.803 -0.014 0.000 0.946 230 Q CB 1.072 29.788 28.738 -0.036 0.000 1.062 230 Q HN 0.378 nan 8.270 nan 0.000 0.503 231 G N 0.084 108.897 108.800 0.022 0.000 2.159 231 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.170 231 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.170 231 G C 0.425 175.382 174.900 0.095 0.000 1.007 231 G CA -0.002 45.124 45.100 0.042 0.000 0.672 231 G HN 0.304 nan 8.290 nan 0.000 0.507 232 F N 1.462 121.333 119.950 -0.132 0.000 2.120 232 F HA 0.012 4.538 4.527 -0.000 0.000 0.300 232 F C 2.439 178.145 175.800 -0.157 0.000 1.095 232 F CA 1.668 59.550 58.000 -0.196 0.000 1.249 232 F CB -0.535 38.259 39.000 -0.343 0.000 0.995 232 F HN 0.306 nan 8.300 nan 0.000 0.480 233 I N -0.004 120.517 120.570 -0.082 0.000 2.179 233 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 233 I C 2.641 178.725 176.117 -0.056 0.000 1.088 233 I CA 1.345 62.554 61.300 -0.151 0.000 1.357 233 I CB -0.967 36.995 38.000 -0.064 0.000 1.051 233 I HN 0.144 nan 8.210 nan 0.000 0.409 234 A N 0.149 122.970 122.820 0.002 0.000 1.972 234 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 234 A C 2.293 179.898 177.584 0.036 0.000 1.169 234 A CA 1.836 53.881 52.037 0.013 0.000 0.635 234 A CB -0.604 18.410 19.000 0.022 0.000 0.810 234 A HN 0.518 nan 8.150 nan 0.000 0.446 235 E N -0.154 120.094 120.200 0.081 0.000 2.051 235 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 235 E C 1.782 178.473 176.600 0.152 0.000 0.991 235 E CA 1.626 58.111 56.400 0.140 0.000 0.799 235 E CB -0.118 29.721 29.700 0.232 0.000 0.748 235 E HN 0.319 nan 8.360 nan 0.000 0.449 236 V N 1.065 121.045 119.914 0.110 0.000 2.515 236 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 236 V C 2.244 178.329 176.094 -0.016 0.000 1.058 236 V CA 1.896 64.253 62.300 0.096 0.000 1.064 236 V CB -0.520 31.270 31.823 -0.055 0.000 0.675 236 V HN 0.316 nan 8.190 nan 0.000 0.461 237 E N 0.333 120.500 120.200 -0.055 0.000 2.118 237 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 237 E C 2.275 178.858 176.600 -0.027 0.000 0.992 237 E CA 1.401 57.752 56.400 -0.081 0.000 0.804 237 E CB -0.218 29.446 29.700 -0.060 0.000 0.741 237 E HN 0.610 nan 8.360 nan 0.000 0.458 238 A N 0.396 123.223 122.820 0.012 0.000 1.930 238 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 238 A C 2.084 179.687 177.584 0.033 0.000 1.175 238 A CA 0.913 52.965 52.037 0.026 0.000 0.627 238 A CB -0.421 18.607 19.000 0.045 0.000 0.815 238 A HN 0.223 nan 8.150 nan 0.000 0.443 239 L N -1.915 119.344 121.223 0.060 0.000 2.072 239 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 239 L C 2.584 179.450 176.870 -0.007 0.000 1.079 239 L CA 1.615 56.520 54.840 0.109 0.000 0.752 239 L CB -0.758 41.454 42.059 0.255 0.000 0.906 239 L HN 0.583 nan 8.230 nan 0.000 0.436 240 H N 0.459 119.277 119.070 -0.421 0.000 2.422 240 H HA -0.126 4.430 4.556 0.000 0.000 0.298 240 H C 2.055 177.164 175.328 -0.365 0.000 1.098 240 H CA 1.374 56.894 56.048 -0.880 0.000 1.315 240 H CB 0.208 29.416 29.762 -0.923 0.000 1.382 240 H HN 0.301 nan 8.280 nan 0.000 0.523 241 A N 0.417 123.157 122.820 -0.134 0.000 2.167 241 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 241 A C 1.135 178.685 177.584 -0.057 0.000 1.151 241 A CA 0.064 52.048 52.037 -0.087 0.000 0.735 241 A CB -0.096 18.888 19.000 -0.026 0.000 0.802 241 A HN 0.311 nan 8.150 nan 0.000 0.467 242 R N 0.682 121.169 120.500 -0.022 0.000 2.298 242 R HA 0.195 4.535 4.340 -0.000 0.000 0.310 242 R C 1.271 177.596 176.300 0.043 0.000 1.068 242 R CA 0.459 56.574 56.100 0.025 0.000 0.957 242 R CB 0.775 31.110 30.300 0.059 0.000 1.003 242 R HN 0.494 nan 8.270 nan 0.000 0.454 243 S N 1.113 116.833 115.700 0.033 0.000 2.481 243 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 243 S C 1.020 175.664 174.600 0.073 0.000 0.996 243 S CA 0.902 59.127 58.200 0.043 0.000 0.942 243 S CB 0.035 63.249 63.200 0.024 0.000 0.768 243 S HN 0.728 nan 8.310 nan 0.000 0.520 244 D N 1.028 121.473 120.400 0.074 0.000 2.319 244 D HA 0.175 4.815 4.640 -0.000 0.000 0.230 244 D C 0.314 176.681 176.300 0.111 0.000 1.094 244 D CA -0.104 53.947 54.000 0.084 0.000 0.856 244 D CB -0.169 40.667 40.800 0.060 0.000 0.915 244 D HN 0.409 nan 8.370 nan 0.000 0.517 245 L N 0.876 122.188 121.223 0.148 0.000 2.370 245 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 245 L C -0.266 176.756 176.870 0.253 0.000 1.002 245 L CA -1.024 53.904 54.840 0.147 0.000 0.818 245 L CB 2.250 44.426 42.059 0.195 0.000 1.325 245 L HN 0.146 nan 8.230 nan 0.000 0.418 246 H N 0.438 119.498 119.070 -0.017 0.000 3.008 246 H HA 0.406 4.962 4.556 -0.000 0.000 0.354 246 H C 0.060 174.998 175.328 -0.651 0.000 1.252 246 H CA -0.522 55.442 56.048 -0.140 0.000 1.117 246 H CB 1.798 31.520 29.762 -0.067 0.000 1.857 246 H HN 0.602 nan 8.280 nan 0.000 0.547 247 A N 0.842 123.133 122.820 -0.882 0.000 2.131 247 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 247 A C 2.072 179.325 177.584 -0.552 0.000 1.158 247 A CA 1.736 53.093 52.037 -1.134 0.000 0.665 247 A CB -1.139 17.326 19.000 -0.892 0.000 0.795 247 A HN 0.856 nan 8.150 nan 0.000 0.460 248 G N -1.093 107.541 108.800 -0.276 0.000 2.985 248 G HA2 0.342 4.302 3.960 -0.000 0.000 0.209 248 G HA3 0.342 4.302 3.960 -0.000 0.000 0.209 248 G C 0.531 175.253 174.900 -0.297 0.000 1.165 248 G CA -0.348 44.668 45.100 -0.140 0.000 0.776 248 G HN 0.406 nan 8.290 nan 0.000 0.541 249 L N 0.237 121.080 121.223 -0.633 0.000 2.467 249 L HA 0.158 4.498 4.340 -0.000 0.000 0.270 249 L C -1.018 175.694 176.870 -0.262 0.000 1.205 249 L CA -1.565 53.005 54.840 -0.451 0.000 0.828 249 L CB 1.161 42.904 42.059 -0.526 0.000 1.101 249 L HN -0.069 nan 8.230 nan 0.000 0.479 250 P HA -0.200 nan 4.420 nan 0.000 0.216 250 P C 1.644 178.874 177.300 -0.117 0.000 1.153 250 P CA 1.575 64.638 63.100 -0.062 0.000 0.858 250 P CB 0.145 31.873 31.700 0.047 0.000 0.789 251 S N -0.581 114.932 115.700 -0.311 0.000 2.370 251 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 251 S C 1.696 176.045 174.600 -0.418 0.000 1.033 251 S CA 1.431 59.244 58.200 -0.646 0.000 1.011 251 S CB -1.701 60.750 63.200 -1.248 0.000 0.852 251 S HN -0.012 nan 8.310 nan 0.000 0.457 252 I N 1.709 122.081 120.570 -0.329 0.000 3.241 252 I HA 0.150 4.320 4.170 -0.000 0.000 0.280 252 I C 2.436 178.501 176.117 -0.086 0.000 1.320 252 I CA 0.540 61.721 61.300 -0.199 0.000 1.413 252 I CB -0.599 37.208 38.000 -0.322 0.000 1.060 252 I HN 0.238 nan 8.210 nan 0.000 0.500 253 R N 1.162 121.602 120.500 -0.100 0.000 2.276 253 R HA 0.214 4.554 4.340 -0.000 0.000 0.203 253 R C 1.081 177.399 176.300 0.030 0.000 1.017 253 R CA 0.259 56.343 56.100 -0.026 0.000 1.010 253 R CB 0.038 30.320 30.300 -0.029 0.000 0.900 253 R HN 0.328 nan 8.270 nan 0.000 0.469 254 A N 1.074 123.898 122.820 0.007 0.000 2.567 254 A HA 0.102 4.422 4.320 -0.000 0.000 0.240 254 A C 0.222 177.964 177.584 0.264 0.000 1.053 254 A CA -0.109 51.972 52.037 0.073 0.000 0.755 254 A CB 0.208 19.150 19.000 -0.097 0.000 0.978 254 A HN 0.102 nan 8.150 nan 0.000 0.507 255 V N 3.253 123.294 119.914 0.211 0.000 2.644 255 V HA 0.314 4.434 4.120 -0.000 0.000 0.305 255 V C 1.781 178.101 176.094 0.376 0.000 1.053 255 V CA 1.806 64.242 62.300 0.227 0.000 1.186 255 V CB -0.263 31.645 31.823 0.141 0.000 0.895 255 V HN 2.010 nan 8.190 nan 0.000 0.490 256 G N 3.482 112.488 108.800 0.343 0.000 2.317 256 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.227 256 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.227 256 G C 0.627 175.744 174.900 0.362 0.000 1.042 256 G CA 0.619 46.005 45.100 0.476 0.000 0.623 256 G HN 0.677 nan 8.290 nan 0.000 0.509 257 Y N 0.814 121.332 120.300 0.363 0.000 2.165 257 Y HA -0.041 4.509 4.550 0.000 0.000 0.286 257 Y C 2.917 178.931 175.900 0.190 0.000 1.155 257 Y CA 2.269 60.531 58.100 0.271 0.000 1.164 257 Y CB -0.322 38.289 38.460 0.251 0.000 0.978 257 Y HN 0.346 nan 8.280 nan 0.000 0.513 258 R N 0.629 121.291 120.500 0.270 0.000 2.096 258 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 258 R C 1.848 178.254 176.300 0.176 0.000 1.127 258 R CA 1.499 57.702 56.100 0.172 0.000 0.968 258 R CB -0.422 29.918 30.300 0.067 0.000 0.861 258 R HN 0.244 nan 8.270 nan 0.000 0.440 259 Q N -0.655 119.219 119.800 0.124 0.000 2.079 259 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 259 Q C 2.085 178.120 176.000 0.059 0.000 0.974 259 Q CA 1.730 57.579 55.803 0.076 0.000 0.840 259 Q CB -0.282 28.476 28.738 0.033 0.000 0.898 259 Q HN 0.173 nan 8.270 nan 0.000 0.430 260 V N -0.269 119.623 119.914 -0.037 0.000 2.427 260 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 260 V C 1.755 177.871 176.094 0.036 0.000 1.051 260 V CA 1.461 63.665 62.300 -0.160 0.000 1.048 260 V CB -0.648 30.816 31.823 -0.599 0.000 0.666 260 V HN 0.564 nan 8.190 nan 0.000 0.456 261 W N 1.489 122.761 121.300 -0.046 0.000 2.358 261 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 261 W C 2.057 178.584 176.519 0.014 0.000 1.208 261 W CA 2.089 59.445 57.345 0.018 0.000 1.274 261 W CB -0.420 29.105 29.460 0.107 0.000 1.138 261 W HN 0.357 nan 8.180 nan 0.000 0.515 262 D N -0.991 119.623 120.400 0.356 0.000 2.178 262 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 262 D C 1.737 178.114 176.300 0.128 0.000 0.980 262 D CA 1.347 55.491 54.000 0.239 0.000 0.842 262 D CB -0.880 40.023 40.800 0.172 0.000 0.948 262 D HN 0.252 nan 8.370 nan 0.000 0.472 263 Y N 0.981 121.268 120.300 -0.022 0.000 2.181 263 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 263 Y C 1.821 177.649 175.900 -0.120 0.000 1.146 263 Y CA 1.060 59.120 58.100 -0.068 0.000 1.164 263 Y CB -0.321 38.073 38.460 -0.110 0.000 0.982 263 Y HN -0.134 nan 8.280 nan 0.000 0.515 264 L N 0.498 121.555 121.223 -0.277 0.000 2.265 264 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 264 L C 1.524 178.113 176.870 -0.469 0.000 1.117 264 L CA 1.576 56.082 54.840 -0.556 0.000 0.782 264 L CB -0.785 40.724 42.059 -0.917 0.000 0.914 264 L HN 0.216 nan 8.230 nan 0.000 0.441 265 D N -0.615 119.654 120.400 -0.219 0.000 2.340 265 D HA 0.139 4.779 4.640 -0.000 0.000 0.220 265 D C 1.644 177.910 176.300 -0.057 0.000 1.039 265 D CA 0.889 54.876 54.000 -0.023 0.000 0.866 265 D CB 0.238 41.136 40.800 0.163 0.000 0.913 265 D HN 0.314 nan 8.370 nan 0.000 0.523 266 G N 1.508 110.215 108.800 -0.156 0.000 2.143 266 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.248 266 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.248 266 G C 1.112 175.981 174.900 -0.051 0.000 0.991 266 G CA 0.387 45.404 45.100 -0.138 0.000 0.689 266 G HN 0.361 nan 8.290 nan 0.000 0.522 267 K N -1.419 118.976 120.400 -0.008 0.000 2.356 267 K HA 0.354 4.674 4.320 -0.000 0.000 0.195 267 K C 0.382 177.011 176.600 0.049 0.000 1.037 267 K CA 0.371 56.677 56.287 0.031 0.000 1.014 267 K CB 0.555 33.090 32.500 0.058 0.000 0.815 267 K HN 0.316 nan 8.250 nan 0.000 0.507 268 L N 0.490 121.757 121.223 0.074 0.000 2.354 268 L HA 0.213 4.553 4.340 -0.000 0.000 0.264 268 L C 0.093 177.085 176.870 0.202 0.000 1.008 268 L CA -0.668 54.245 54.840 0.121 0.000 0.819 268 L CB 1.862 44.002 42.059 0.136 0.000 1.339 268 L HN -0.020 nan 8.230 nan 0.000 0.420 269 S N 0.336 116.141 115.700 0.176 0.000 2.645 269 S HA 0.199 4.669 4.470 -0.000 0.000 0.266 269 S C 1.047 175.808 174.600 0.268 0.000 1.258 269 S CA -0.096 58.242 58.200 0.230 0.000 0.990 269 S CB 0.381 63.666 63.200 0.141 0.000 0.967 269 S HN 0.538 nan 8.310 nan 0.000 0.556 270 Y N 1.533 121.919 120.300 0.143 0.000 2.165 270 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 270 Y C 2.587 178.435 175.900 -0.086 0.000 1.155 270 Y CA 2.128 60.156 58.100 -0.120 0.000 1.164 270 Y CB -0.942 37.460 38.460 -0.096 0.000 0.978 270 Y HN 0.858 nan 8.280 nan 0.000 0.513 271 A N 0.009 122.910 122.820 0.135 0.000 1.898 271 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 271 A C 2.054 179.630 177.584 -0.013 0.000 1.181 271 A CA 1.884 53.958 52.037 0.061 0.000 0.620 271 A CB -0.629 18.418 19.000 0.078 0.000 0.819 271 A HN 0.617 nan 8.150 nan 0.000 0.442 272 E N -0.809 119.393 120.200 0.003 0.000 2.072 272 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 272 E C 2.071 178.636 176.600 -0.058 0.000 0.985 272 E CA 1.123 57.514 56.400 -0.015 0.000 0.801 272 E CB -0.297 29.415 29.700 0.020 0.000 0.750 272 E HN 0.640 nan 8.360 nan 0.000 0.452 273 M N 1.102 120.652 119.600 -0.084 0.000 2.117 273 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 273 M C 1.877 178.077 176.300 -0.167 0.000 1.065 273 M CA 1.680 56.901 55.300 -0.131 0.000 1.114 273 M CB -0.463 31.992 32.600 -0.243 0.000 1.361 273 M HN 0.032 nan 8.290 nan 0.000 0.408 274 T N 0.581 115.014 114.554 -0.202 0.000 2.674 274 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 274 T C 1.670 176.228 174.700 -0.236 0.000 1.039 274 T CA 1.904 63.927 62.100 -0.128 0.000 1.150 274 T CB -0.347 68.468 68.868 -0.088 0.000 0.864 274 T HN 0.550 nan 8.240 nan 0.000 0.427 275 E N 0.930 121.033 120.200 -0.161 0.000 2.051 275 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 275 E C 2.377 178.851 176.600 -0.210 0.000 0.991 275 E CA 1.024 57.329 56.400 -0.159 0.000 0.799 275 E CB 0.015 29.662 29.700 -0.089 0.000 0.748 275 E HN 0.392 nan 8.360 nan 0.000 0.449 276 R N -0.576 119.814 120.500 -0.184 0.000 2.148 276 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 276 R C 2.419 178.571 176.300 -0.247 0.000 1.088 276 R CA 0.859 56.860 56.100 -0.165 0.000 0.985 276 R CB -0.202 30.044 30.300 -0.091 0.000 0.880 276 R HN 0.216 nan 8.270 nan 0.000 0.451 277 G N 1.007 109.554 108.800 -0.422 0.000 2.403 277 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 277 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 277 G C 1.425 175.804 174.900 -0.868 0.000 1.154 277 G CA 0.309 45.017 45.100 -0.653 0.000 0.784 277 G HN 0.127 nan 8.290 nan 0.000 0.538 278 I N 0.453 120.482 120.570 -0.901 0.000 2.202 278 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 278 I C 2.635 178.574 176.117 -0.297 0.000 1.091 278 I CA 0.724 61.697 61.300 -0.544 0.000 1.368 278 I CB -0.154 37.628 38.000 -0.364 0.000 1.058 278 I HN 0.132 nan 8.210 nan 0.000 0.410 279 I N 0.835 121.256 120.570 -0.249 0.000 2.163 279 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 279 I C 2.808 178.848 176.117 -0.127 0.000 1.085 279 I CA 1.468 62.669 61.300 -0.165 0.000 1.347 279 I CB -0.487 37.437 38.000 -0.126 0.000 1.044 279 I HN 0.197 nan 8.210 nan 0.000 0.408 280 A N 0.245 122.990 122.820 -0.125 0.000 1.940 280 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 280 A C 2.356 179.918 177.584 -0.037 0.000 1.176 280 A CA 2.524 54.525 52.037 -0.060 0.000 0.631 280 A CB -1.057 17.922 19.000 -0.036 0.000 0.814 280 A HN 0.422 nan 8.150 nan 0.000 0.446 281 T N -0.608 113.909 114.554 -0.062 0.000 2.857 281 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 281 T C 2.017 176.708 174.700 -0.015 0.000 1.048 281 T CA 1.162 63.255 62.100 -0.011 0.000 1.139 281 T CB -0.184 68.692 68.868 0.014 0.000 0.874 281 T HN 0.479 nan 8.240 nan 0.000 0.455 282 R N 0.712 121.168 120.500 -0.073 0.000 2.092 282 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 282 R C 2.598 178.891 176.300 -0.011 0.000 1.119 282 R CA 0.966 57.005 56.100 -0.102 0.000 0.970 282 R CB -0.215 29.899 30.300 -0.310 0.000 0.864 282 R HN 0.255 nan 8.270 nan 0.000 0.440 283 Q N 0.862 120.653 119.800 -0.016 0.000 2.084 283 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 283 Q C 1.943 177.980 176.000 0.062 0.000 0.978 283 Q CA 1.163 56.981 55.803 0.026 0.000 0.844 283 Q CB -0.276 28.468 28.738 0.009 0.000 0.898 283 Q HN 0.188 nan 8.270 nan 0.000 0.426 284 L N -0.067 121.183 121.223 0.045 0.000 2.017 284 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 284 L C 1.948 178.852 176.870 0.057 0.000 1.073 284 L CA 2.330 57.197 54.840 0.045 0.000 0.745 284 L CB -1.070 41.001 42.059 0.020 0.000 0.894 284 L HN 0.164 nan 8.230 nan 0.000 0.432 285 A N -0.526 122.336 122.820 0.070 0.000 1.933 285 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 285 A C 2.467 180.184 177.584 0.222 0.000 1.175 285 A CA 2.003 54.087 52.037 0.078 0.000 0.628 285 A CB -0.665 18.437 19.000 0.169 0.000 0.814 285 A HN 0.554 nan 8.150 nan 0.000 0.444 286 K N -0.464 120.099 120.400 0.270 0.000 2.057 286 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 286 K C 2.295 179.060 176.600 0.276 0.000 1.049 286 K CA 1.347 57.822 56.287 0.314 0.000 0.931 286 K CB -0.174 32.446 32.500 0.200 0.000 0.714 286 K HN 0.432 nan 8.250 nan 0.000 0.440 287 R N 0.291 120.918 120.500 0.212 0.000 2.096 287 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 287 R C 2.482 178.996 176.300 0.358 0.000 1.127 287 R CA 1.656 57.910 56.100 0.257 0.000 0.968 287 R CB -0.171 30.265 30.300 0.227 0.000 0.861 287 R HN 0.384 nan 8.270 nan 0.000 0.440 288 Q N -0.373 119.549 119.800 0.203 0.000 2.084 288 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 288 Q C 1.836 177.937 176.000 0.169 0.000 0.978 288 Q CA 1.464 57.329 55.803 0.103 0.000 0.844 288 Q CB -0.096 28.564 28.738 -0.129 0.000 0.898 288 Q HN 0.318 nan 8.270 nan 0.000 0.426 289 F N 0.212 120.282 119.950 0.200 0.000 2.171 289 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 289 F C 2.472 178.399 175.800 0.212 0.000 1.090 289 F CA 1.074 59.191 58.000 0.195 0.000 1.293 289 F CB -0.063 39.010 39.000 0.121 0.000 1.013 289 F HN 0.061 nan 8.300 nan 0.000 0.486 290 T N -1.178 113.607 114.554 0.385 0.000 2.746 290 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 290 T C 1.460 176.313 174.700 0.255 0.000 1.039 290 T CA 1.594 63.840 62.100 0.243 0.000 1.142 290 T CB -0.515 68.436 68.868 0.139 0.000 0.866 290 T HN 0.325 nan 8.240 nan 0.000 0.444 291 W N 1.244 122.672 121.300 0.213 0.000 2.355 291 W HA 0.094 4.754 4.660 -0.000 0.000 0.309 291 W C 2.094 178.853 176.519 0.401 0.000 1.206 291 W CA 0.448 57.967 57.345 0.290 0.000 1.284 291 W CB -0.644 28.975 29.460 0.264 0.000 1.145 291 W HN 0.191 nan 8.180 nan 0.000 0.502 292 L N 0.364 121.911 121.223 0.539 0.000 2.093 292 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 292 L C 2.616 179.811 176.870 0.542 0.000 1.085 292 L CA 1.675 56.796 54.840 0.469 0.000 0.755 292 L CB -0.960 41.340 42.059 0.402 0.000 0.904 292 L HN 0.062 nan 8.230 nan 0.000 0.435 293 R N 0.568 121.329 120.500 0.435 0.000 2.152 293 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 293 R C 1.791 178.244 176.300 0.256 0.000 1.117 293 R CA 1.690 57.973 56.100 0.305 0.000 0.981 293 R CB -0.529 29.883 30.300 0.186 0.000 0.870 293 R HN 0.372 nan 8.270 nan 0.000 0.451 294 S N -1.433 114.426 115.700 0.266 0.000 2.568 294 S HA 0.113 4.583 4.470 -0.000 0.000 0.232 294 S C -0.241 174.486 174.600 0.212 0.000 0.975 294 S CA -1.052 57.252 58.200 0.174 0.000 0.949 294 S CB -0.029 63.218 63.200 0.078 0.000 0.829 294 S HN 0.369 nan 8.310 nan 0.000 0.479 295 W N 4.469 125.855 121.300 0.143 0.000 2.335 295 W HA 0.479 5.139 4.660 0.000 0.000 0.306 295 W C 0.014 176.579 176.519 0.077 0.000 1.216 295 W CA -0.661 56.761 57.345 0.128 0.000 1.237 295 W CB 1.453 30.998 29.460 0.142 0.000 1.243 295 W HN 0.375 nan 8.180 nan 0.000 0.493 296 S N 4.538 120.264 115.700 0.043 0.000 2.610 296 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 296 S C 0.127 174.757 174.600 0.051 0.000 1.274 296 S CA 0.024 58.173 58.200 -0.085 0.000 1.023 296 S CB 1.084 64.054 63.200 -0.383 0.000 0.962 296 S HN 0.606 nan 8.310 nan 0.000 0.523 297 H N -0.776 118.416 119.070 0.203 0.000 2.880 297 H HA -0.110 4.446 4.556 -0.000 0.000 0.304 297 H C -0.903 174.561 175.328 0.228 0.000 1.259 297 H CA 0.580 56.755 56.048 0.212 0.000 1.153 297 H CB -2.113 27.751 29.762 0.170 0.000 1.395 297 H HN 0.574 nan 8.280 nan 0.000 0.420 298 L N 1.061 122.435 121.223 0.251 0.000 2.307 298 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 298 L C 0.873 177.700 176.870 -0.072 0.000 1.023 298 L CA -0.439 54.417 54.840 0.027 0.000 0.810 298 L CB 1.692 43.691 42.059 -0.101 0.000 1.231 298 L HN 0.270 nan 8.230 nan 0.000 0.423 299 H N 3.382 122.197 119.070 -0.424 0.000 2.595 299 H HA 0.166 4.722 4.556 0.000 0.000 0.313 299 H C -1.292 173.795 175.328 -0.401 0.000 1.023 299 H CA -0.649 55.090 56.048 -0.515 0.000 1.218 299 H CB 0.719 29.703 29.762 -1.297 0.000 1.403 299 H HN 0.507 nan 8.280 nan 0.000 0.477 300 W N 5.356 126.405 121.300 -0.418 0.000 2.218 300 W HA 0.220 4.880 4.660 -0.000 0.000 0.326 300 W C 0.115 176.460 176.519 -0.289 0.000 1.276 300 W CA -0.423 56.758 57.345 -0.273 0.000 1.210 300 W CB 0.733 30.089 29.460 -0.173 0.000 1.143 300 W HN 0.350 nan 8.180 nan 0.000 0.563 301 M N 2.284 121.942 119.600 0.097 0.000 2.530 301 M HA 0.167 4.647 4.480 -0.000 0.000 0.307 301 M C -1.139 175.231 176.300 0.116 0.000 1.161 301 M CA -0.896 54.436 55.300 0.053 0.000 0.903 301 M CB 1.779 34.389 32.600 0.016 0.000 1.711 301 M HN 0.331 nan 8.290 nan 0.000 0.451 302 D N 0.659 121.101 120.400 0.070 0.000 2.274 302 D HA 0.322 4.962 4.640 -0.000 0.000 0.239 302 D C 0.525 176.856 176.300 0.051 0.000 1.104 302 D CA 0.071 54.109 54.000 0.064 0.000 0.840 302 D CB 1.236 42.055 40.800 0.032 0.000 1.100 302 D HN 0.495 nan 8.370 nan 0.000 0.477 303 S N 2.815 118.551 115.700 0.060 0.000 2.420 303 S HA -0.126 4.344 4.470 -0.000 0.000 0.237 303 S C 1.688 176.305 174.600 0.028 0.000 1.023 303 S CA 0.817 59.043 58.200 0.043 0.000 0.991 303 S CB -0.118 63.112 63.200 0.050 0.000 0.792 303 S HN 0.615 nan 8.310 nan 0.000 0.488 304 L N 0.589 121.827 121.223 0.025 0.000 2.592 304 L HA 0.291 4.631 4.340 -0.000 0.000 0.227 304 L C 0.827 177.706 176.870 0.015 0.000 1.127 304 L CA -0.421 54.429 54.840 0.017 0.000 0.884 304 L CB -0.402 41.664 42.059 0.012 0.000 1.065 304 L HN 0.150 nan 8.230 nan 0.000 0.457 305 A N -0.088 122.743 122.820 0.018 0.000 2.316 305 A HA 0.558 4.878 4.320 -0.000 0.000 0.284 305 A C 1.127 178.722 177.584 0.017 0.000 1.115 305 A CA 0.144 52.191 52.037 0.018 0.000 0.812 305 A CB 0.827 19.840 19.000 0.022 0.000 1.064 305 A HN 0.243 nan 8.150 nan 0.000 0.489 306 G N 0.019 108.829 108.800 0.017 0.000 3.088 306 G HA2 0.189 4.149 3.960 -0.000 0.000 0.217 306 G HA3 0.189 4.149 3.960 -0.000 0.000 0.217 306 G C 0.122 175.034 174.900 0.020 0.000 1.159 306 G CA 0.690 45.800 45.100 0.016 0.000 0.760 306 G HN 0.814 nan 8.290 nan 0.000 0.550 307 D N -0.190 120.224 120.400 0.024 0.000 2.891 307 D HA 0.095 4.735 4.640 -0.000 0.000 0.312 307 D C 0.414 176.736 176.300 0.037 0.000 1.354 307 D CA -0.548 53.470 54.000 0.029 0.000 0.838 307 D CB -0.243 40.575 40.800 0.030 0.000 1.117 307 D HN -0.093 nan 8.370 nan 0.000 0.473 308 N N 0.762 119.482 118.700 0.034 0.000 2.331 308 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 308 N C 1.759 177.296 175.510 0.045 0.000 1.019 308 N CA 0.002 53.076 53.050 0.041 0.000 0.881 308 N CB 0.189 38.694 38.487 0.030 0.000 0.972 308 N HN 0.278 nan 8.380 nan 0.000 0.435 309 L N 2.804 124.048 121.223 0.036 0.000 1.970 309 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 309 L C -0.800 176.097 176.870 0.045 0.000 1.071 309 L CA 2.195 57.056 54.840 0.036 0.000 0.751 309 L CB -1.977 40.099 42.059 0.028 0.000 0.889 309 L HN 0.061 nan 8.230 nan 0.000 0.432 310 P HA -0.203 nan 4.420 nan 0.000 0.218 310 P C 1.562 178.900 177.300 0.063 0.000 1.149 310 P CA 1.455 64.583 63.100 0.047 0.000 0.817 310 P CB -0.279 31.445 31.700 0.041 0.000 0.785 311 R N 0.298 120.846 120.500 0.079 0.000 2.092 311 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 311 R C 2.332 178.713 176.300 0.136 0.000 1.119 311 R CA 1.448 57.621 56.100 0.121 0.000 0.970 311 R CB -0.786 29.598 30.300 0.140 0.000 0.864 311 R HN 0.049 nan 8.270 nan 0.000 0.440 312 A N 0.928 123.815 122.820 0.112 0.000 1.898 312 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 312 A C 2.146 179.789 177.584 0.099 0.000 1.181 312 A CA 1.083 53.189 52.037 0.115 0.000 0.620 312 A CB -0.510 18.540 19.000 0.083 0.000 0.819 312 A HN 0.337 nan 8.150 nan 0.000 0.442 313 L N -0.871 120.392 121.223 0.067 0.000 2.083 313 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 313 L C 2.807 179.695 176.870 0.030 0.000 1.083 313 L CA 1.731 56.596 54.840 0.042 0.000 0.752 313 L CB -0.513 41.566 42.059 0.033 0.000 0.899 313 L HN 0.479 nan 8.230 nan 0.000 0.433 314 R N -0.569 119.957 120.500 0.043 0.000 2.115 314 R HA -0.232 4.108 4.340 -0.000 0.000 0.230 314 R C 2.412 178.715 176.300 0.005 0.000 1.111 314 R CA 1.449 57.565 56.100 0.027 0.000 0.976 314 R CB -0.356 29.973 30.300 0.049 0.000 0.870 314 R HN 0.275 nan 8.270 nan 0.000 0.445 315 Y N 1.512 121.722 120.300 -0.149 0.000 2.293 315 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 315 Y C 1.908 177.715 175.900 -0.156 0.000 1.137 315 Y CA 1.298 59.237 58.100 -0.267 0.000 1.202 315 Y CB -0.236 37.940 38.460 -0.473 0.000 0.990 315 Y HN 0.014 nan 8.280 nan 0.000 0.537 316 L N -0.137 120.996 121.223 -0.150 0.000 2.042 316 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 316 L C 2.315 179.058 176.870 -0.212 0.000 1.076 316 L CA 1.890 56.618 54.840 -0.187 0.000 0.749 316 L CB -0.604 41.414 42.059 -0.067 0.000 0.893 316 L HN 0.147 nan 8.230 nan 0.000 0.432 317 K N -0.647 119.663 120.400 -0.150 0.000 2.148 317 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 317 K C 2.073 178.575 176.600 -0.163 0.000 1.050 317 K CA 1.530 57.745 56.287 -0.121 0.000 0.942 317 K CB -0.225 32.234 32.500 -0.068 0.000 0.724 317 K HN 0.263 nan 8.250 nan 0.000 0.446 318 T N 0.987 115.400 114.554 -0.235 0.000 2.788 318 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 318 T C 1.692 176.203 174.700 -0.315 0.000 1.044 318 T CA 1.060 63.012 62.100 -0.247 0.000 1.139 318 T CB 0.003 68.713 68.868 -0.265 0.000 0.867 318 T HN -0.041 nan 8.240 nan 0.000 0.454 319 V N 1.262 120.889 119.914 -0.478 0.000 3.630 319 V HA 0.130 4.250 4.120 -0.000 0.000 0.273 319 V C 0.823 176.782 176.094 -0.226 0.000 1.248 319 V CA 0.169 62.236 62.300 -0.387 0.000 1.170 319 V CB -1.122 30.408 31.823 -0.489 0.000 0.899 319 V HN 0.505 nan 8.190 nan 0.000 0.457 320 S N 0.370 115.961 115.700 -0.182 0.000 3.858 320 S HA -0.145 4.325 4.470 -0.000 0.000 0.356 320 S C -0.088 174.451 174.600 -0.102 0.000 1.013 320 S CA 0.329 58.458 58.200 -0.118 0.000 1.083 320 S CB -1.212 61.930 63.200 -0.097 0.000 0.883 320 S HN 0.555 nan 8.310 nan 0.000 0.475 321 I N 1.517 122.022 120.570 -0.108 0.000 2.411 321 I HA 0.368 4.538 4.170 -0.000 0.000 0.284 321 I C -0.241 175.841 176.117 -0.058 0.000 1.012 321 I CA -0.748 60.506 61.300 -0.077 0.000 1.119 321 I CB 1.466 39.418 38.000 -0.080 0.000 1.261 321 I HN 0.168 nan 8.210 nan 0.000 0.448 322 L N 7.872 129.071 121.223 -0.040 0.000 2.260 322 L HA 0.722 5.062 4.340 -0.000 0.000 0.289 322 L C 0.600 177.459 176.870 -0.019 0.000 1.057 322 L CA 0.488 55.311 54.840 -0.029 0.000 0.811 322 L CB 0.263 42.307 42.059 -0.025 0.000 1.184 322 L HN 0.864 nan 8.230 nan 0.000 0.429 323 A N 0.000 122.811 122.820 -0.015 0.000 2.254 323 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 323 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 323 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486