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 1p42_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.968 174.900 0.113 0.000 0.946 2 G CA 0.000 45.220 45.100 0.200 0.000 0.502 3 L N 0.959 122.225 121.223 0.071 0.000 2.375 3 L HA 0.402 4.743 4.340 0.001 0.000 0.271 3 L C 0.883 177.761 176.870 0.013 0.000 1.107 3 L CA -0.843 54.017 54.840 0.033 0.000 0.806 3 L CB 1.115 43.192 42.059 0.031 0.000 1.146 3 L HN 0.549 nan 8.230 nan 0.000 0.447 4 E N 2.038 122.233 120.200 -0.010 0.000 2.438 4 E HA 0.135 4.485 4.350 0.001 0.000 0.261 4 E C -0.844 175.757 176.600 0.002 0.000 1.103 4 E CA 0.256 56.646 56.400 -0.016 0.000 0.959 4 E CB 0.662 30.347 29.700 -0.025 0.000 0.958 4 E HN 0.417 nan 8.360 nan 0.000 0.447 5 K N 0.511 120.915 120.400 0.008 0.000 2.508 5 K HA 0.464 4.784 4.320 0.001 0.000 0.260 5 K C -0.491 176.114 176.600 0.009 0.000 0.949 5 K CA -0.602 55.693 56.287 0.012 0.000 0.834 5 K CB 2.401 34.915 32.500 0.023 0.000 1.365 5 K HN 0.372 nan 8.250 nan 0.000 0.437 6 T N -0.513 114.043 114.554 0.004 0.000 2.626 6 T HA 0.563 4.913 4.350 0.001 0.000 0.279 6 T C -1.350 173.350 174.700 -0.000 0.000 0.983 6 T CA -0.652 61.448 62.100 -0.001 0.000 1.059 6 T CB 1.294 70.159 68.868 -0.006 0.000 1.396 6 T HN 0.381 nan 8.240 nan 0.000 0.519 7 V N 1.442 121.354 119.914 -0.002 0.000 2.612 7 V HA 0.604 4.724 4.120 0.001 0.000 0.301 7 V C 1.109 177.198 176.094 -0.009 0.000 1.046 7 V CA -0.558 61.740 62.300 -0.005 0.000 0.946 7 V CB 1.213 33.034 31.823 -0.004 0.000 1.003 7 V HN 0.929 nan 8.190 nan 0.000 0.459 8 K N 1.668 122.060 120.400 -0.013 0.000 2.147 8 K HA -0.008 4.313 4.320 0.001 0.000 0.205 8 K C 0.551 177.141 176.600 -0.017 0.000 1.049 8 K CA 1.861 58.140 56.287 -0.014 0.000 0.936 8 K CB 0.049 32.540 32.500 -0.016 0.000 0.722 8 K HN 0.992 nan 8.250 nan 0.000 0.446 9 E N -0.296 119.889 120.200 -0.025 0.000 2.437 9 E HA 0.265 4.616 4.350 0.001 0.000 0.280 9 E C -1.435 175.131 176.600 -0.056 0.000 1.044 9 E CA -1.076 55.303 56.400 -0.034 0.000 0.826 9 E CB 0.967 30.645 29.700 -0.038 0.000 1.358 9 E HN -0.214 nan 8.360 nan 0.000 0.459 10 K N 1.028 121.380 120.400 -0.080 0.000 2.489 10 K HA 0.198 4.519 4.320 0.001 0.000 0.278 10 K C -0.437 176.075 176.600 -0.146 0.000 1.000 10 K CA 0.346 56.542 56.287 -0.152 0.000 1.012 10 K CB 0.275 32.657 32.500 -0.196 0.000 0.903 10 K HN 0.298 nan 8.250 nan 0.000 0.485 11 L N 1.613 122.743 121.223 -0.155 0.000 2.365 11 L HA 0.362 4.703 4.340 0.001 0.000 0.273 11 L C -0.413 176.309 176.870 -0.247 0.000 1.000 11 L CA -0.717 54.008 54.840 -0.192 0.000 0.819 11 L CB 2.192 44.209 42.059 -0.069 0.000 1.284 11 L HN 0.576 nan 8.230 nan 0.000 0.418 12 S N 1.657 117.097 115.700 -0.433 0.000 2.536 12 S HA 0.836 5.306 4.470 0.001 0.000 0.298 12 S C -1.087 173.147 174.600 -0.610 0.000 1.083 12 S CA -0.481 57.527 58.200 -0.320 0.000 0.995 12 S CB 1.666 64.768 63.200 -0.164 0.000 1.058 12 S HN 0.301 nan 8.310 nan 0.000 0.488 13 F N 1.044 121.047 119.950 0.087 0.000 2.613 13 F HA 0.574 5.101 4.527 0.001 0.000 0.310 13 F C -0.029 175.824 175.800 0.087 0.000 1.085 13 F CA -0.735 57.342 58.000 0.128 0.000 0.945 13 F CB 1.951 41.124 39.000 0.289 0.000 1.298 13 F HN 0.660 nan 8.300 nan 0.000 0.455 14 E N 0.625 120.972 120.200 0.244 0.000 2.412 14 E HA 0.852 5.203 4.350 0.001 0.000 0.279 14 E C -0.890 175.769 176.600 0.098 0.000 0.984 14 E CA -1.361 55.100 56.400 0.102 0.000 0.788 14 E CB 2.684 32.484 29.700 0.167 0.000 1.277 14 E HN 0.969 nan 8.360 nan 0.000 0.455 15 G N -0.066 108.725 108.800 -0.015 0.000 2.341 15 G HA2 0.278 4.238 3.960 0.001 0.000 0.293 15 G HA3 0.278 4.238 3.960 0.001 0.000 0.293 15 G C -1.470 173.431 174.900 0.002 0.000 1.298 15 G CA -0.360 44.779 45.100 0.065 0.000 0.868 15 G HN 0.649 nan 8.290 nan 0.000 0.540 16 V N 0.102 120.046 119.914 0.050 0.000 2.924 16 V HA 0.651 4.772 4.120 0.001 0.000 0.305 16 V C 1.169 177.258 176.094 -0.007 0.000 1.073 16 V CA 0.776 63.095 62.300 0.032 0.000 1.098 16 V CB 1.315 33.162 31.823 0.040 0.000 1.000 16 V HN 1.734 nan 8.190 nan 0.000 0.484 17 G N 4.219 113.010 108.800 -0.015 0.000 2.356 17 G HA2 0.384 4.345 3.960 0.001 0.000 0.298 17 G HA3 0.384 4.345 3.960 0.001 0.000 0.298 17 G C 0.597 175.464 174.900 -0.055 0.000 1.145 17 G CA -0.330 44.752 45.100 -0.031 0.000 0.850 17 G HN 0.929 nan 8.290 nan 0.000 0.487 18 I N 1.019 121.516 120.570 -0.122 0.000 2.361 18 I HA -0.174 3.996 4.170 0.001 0.000 0.251 18 I C 1.893 177.864 176.117 -0.243 0.000 1.133 18 I CA 1.076 62.246 61.300 -0.215 0.000 1.413 18 I CB 0.214 38.016 38.000 -0.331 0.000 1.073 18 I HN 0.558 nan 8.210 nan 0.000 0.424 19 H N -0.721 118.325 119.070 -0.040 0.000 2.418 19 H HA 0.026 4.582 4.556 0.001 0.000 0.300 19 H C 2.350 177.659 175.328 -0.032 0.000 1.041 19 H CA 1.870 57.894 56.048 -0.041 0.000 1.364 19 H CB -0.432 29.308 29.762 -0.038 0.000 1.439 19 H HN 0.399 nan 8.280 nan 0.000 0.540 20 T N -2.419 112.192 114.554 0.095 0.000 2.985 20 T HA 0.107 4.458 4.350 0.001 0.000 0.266 20 T C 1.855 176.574 174.700 0.030 0.000 1.076 20 T CA 1.096 63.225 62.100 0.049 0.000 1.135 20 T CB -0.251 68.637 68.868 0.032 0.000 0.890 20 T HN 0.487 nan 8.240 nan 0.000 0.480 21 G N 1.380 110.192 108.800 0.020 0.000 2.168 21 G HA2 -0.242 3.718 3.960 0.001 0.000 0.263 21 G HA3 -0.242 3.718 3.960 0.001 0.000 0.263 21 G C -0.221 174.699 174.900 0.034 0.000 0.977 21 G CA 0.366 45.477 45.100 0.017 0.000 0.659 21 G HN 0.706 nan 8.290 nan 0.000 0.533 22 E N -0.992 119.232 120.200 0.039 0.000 2.250 22 E HA 0.544 4.895 4.350 0.001 0.000 0.269 22 E C -0.236 176.418 176.600 0.090 0.000 1.018 22 E CA -1.123 55.317 56.400 0.068 0.000 0.873 22 E CB 1.199 30.932 29.700 0.054 0.000 1.134 22 E HN 0.338 nan 8.360 nan 0.000 0.403 23 Y N 1.573 121.884 120.300 0.018 0.000 2.346 23 Y HA 0.241 4.792 4.550 0.001 0.000 0.330 23 Y C -0.457 175.465 175.900 0.036 0.000 1.178 23 Y CA -0.096 58.020 58.100 0.027 0.000 1.331 23 Y CB 0.696 39.171 38.460 0.025 0.000 1.253 23 Y HN 0.496 nan 8.280 nan 0.000 0.529 24 S N 5.484 120.676 115.700 -0.848 0.000 2.579 24 S HA 0.608 5.079 4.470 0.001 0.000 0.272 24 S C -1.518 172.634 174.600 -0.746 0.000 1.141 24 S CA -1.270 56.551 58.200 -0.632 0.000 0.843 24 S CB 2.184 65.249 63.200 -0.225 0.000 1.122 24 S HN 0.819 nan 8.310 nan 0.000 0.468 25 K N 0.937 121.123 120.400 -0.356 0.000 2.469 25 K HA 0.714 5.034 4.320 0.001 0.000 0.254 25 K C -1.813 174.807 176.600 0.033 0.000 0.939 25 K CA -0.917 55.293 56.287 -0.128 0.000 0.812 25 K CB 1.466 33.962 32.500 -0.007 0.000 1.301 25 K HN 0.781 nan 8.250 nan 0.000 0.433 26 L N 4.438 125.736 121.223 0.125 0.000 2.342 26 L HA 0.605 4.945 4.340 0.001 0.000 0.271 26 L C -0.594 176.361 176.870 0.142 0.000 1.008 26 L CA -1.087 53.855 54.840 0.171 0.000 0.818 26 L CB 1.896 44.107 42.059 0.254 0.000 1.296 26 L HN 0.559 nan 8.230 nan 0.000 0.427 27 I N 3.524 124.151 120.570 0.095 0.000 2.497 27 I HA 0.357 4.528 4.170 0.001 0.000 0.284 27 I C -0.612 175.434 176.117 -0.118 0.000 1.060 27 I CA -0.287 60.974 61.300 -0.064 0.000 1.071 27 I CB 2.230 40.166 38.000 -0.106 0.000 1.216 27 I HN 0.433 nan 8.210 nan 0.000 0.442 28 I N 5.761 126.262 120.570 -0.115 0.000 2.301 28 I HA 0.246 4.416 4.170 0.001 0.000 0.292 28 I C 0.051 176.065 176.117 -0.172 0.000 1.046 28 I CA -0.318 60.945 61.300 -0.061 0.000 1.282 28 I CB 0.248 38.270 38.000 0.037 0.000 1.409 28 I HN 0.450 nan 8.210 nan 0.000 0.484 29 H N 6.698 125.756 119.070 -0.020 0.000 2.463 29 H HA 0.357 4.913 4.556 0.001 0.000 0.332 29 H C -2.346 172.960 175.328 -0.037 0.000 1.127 29 H CA -2.000 54.030 56.048 -0.031 0.000 1.238 29 H CB 1.610 31.345 29.762 -0.045 0.000 1.478 29 H HN 0.235 nan 8.280 nan 0.000 0.499 30 P HA 0.079 nan 4.420 nan 0.000 0.272 30 P C -0.175 177.137 177.300 0.020 0.000 1.223 30 P CA 0.025 63.143 63.100 0.029 0.000 0.784 30 P CB 1.048 32.757 31.700 0.015 0.000 0.923 31 E N 0.905 121.100 120.200 -0.007 0.000 2.383 31 E HA 0.205 4.556 4.350 0.001 0.000 0.275 31 E C -0.434 176.146 176.600 -0.033 0.000 0.918 31 E CA -0.840 55.542 56.400 -0.030 0.000 0.764 31 E CB 1.952 31.624 29.700 -0.048 0.000 1.252 31 E HN 0.427 nan 8.360 nan 0.000 0.449 32 K N 0.505 120.881 120.400 -0.041 0.000 2.149 32 K HA 0.296 4.617 4.320 0.001 0.000 0.245 32 K C -0.245 176.332 176.600 -0.039 0.000 1.024 32 K CA -0.506 55.760 56.287 -0.036 0.000 0.899 32 K CB 0.458 32.935 32.500 -0.038 0.000 1.038 32 K HN 0.126 nan 8.250 nan 0.000 0.496 33 E N -0.236 119.945 120.200 -0.032 0.000 2.481 33 E HA 0.070 4.421 4.350 0.001 0.000 0.263 33 E C 0.909 177.485 176.600 -0.040 0.000 0.992 33 E CA 1.733 58.114 56.400 -0.032 0.000 0.938 33 E CB 0.044 29.730 29.700 -0.024 0.000 0.933 33 E HN 0.844 nan 8.360 nan 0.000 0.453 34 G N 2.062 110.837 108.800 -0.042 0.000 2.184 34 G HA2 -0.364 3.596 3.960 0.001 0.000 0.264 34 G HA3 -0.364 3.596 3.960 0.001 0.000 0.264 34 G C 1.159 176.021 174.900 -0.064 0.000 0.975 34 G CA 0.757 45.828 45.100 -0.047 0.000 0.642 34 G HN 0.545 nan 8.290 nan 0.000 0.536 35 T N 0.184 114.694 114.554 -0.073 0.000 2.812 35 T HA 0.400 4.750 4.350 0.001 0.000 0.264 35 T C 1.894 176.527 174.700 -0.112 0.000 1.042 35 T CA 2.034 64.076 62.100 -0.098 0.000 1.140 35 T CB -0.363 68.445 68.868 -0.099 0.000 0.870 35 T HN 2.234 nan 8.240 nan 0.000 0.445 36 G N 1.107 109.845 108.800 -0.104 0.000 2.728 36 G HA2 -0.095 3.865 3.960 0.001 0.000 0.294 36 G HA3 -0.095 3.865 3.960 0.001 0.000 0.294 36 G C -0.908 173.890 174.900 -0.171 0.000 1.342 36 G CA -0.885 44.135 45.100 -0.134 0.000 0.866 36 G HN 0.299 nan 8.290 nan 0.000 0.534 37 I N 1.673 122.094 120.570 -0.249 0.000 2.331 37 I HA 0.593 4.764 4.170 0.001 0.000 0.292 37 I C 0.943 176.872 176.117 -0.314 0.000 0.998 37 I CA -0.118 60.998 61.300 -0.306 0.000 1.267 37 I CB 0.938 38.678 38.000 -0.434 0.000 1.386 37 I HN 0.889 nan 8.210 nan 0.000 0.476 38 R N 4.372 124.684 120.500 -0.313 0.000 2.739 38 R HA 0.669 5.010 4.340 0.001 0.000 0.271 38 R C -1.839 174.284 176.300 -0.295 0.000 1.010 38 R CA -0.756 55.206 56.100 -0.230 0.000 0.897 38 R CB 1.505 31.763 30.300 -0.070 0.000 1.236 38 R HN 0.117 nan 8.270 nan 0.000 0.466 39 F N 0.603 120.548 119.950 -0.009 0.000 2.450 39 F HA 0.615 5.143 4.527 0.001 0.000 0.328 39 F C -0.383 175.461 175.800 0.074 0.000 1.068 39 F CA -0.819 57.194 58.000 0.021 0.000 1.007 39 F CB 1.554 40.528 39.000 -0.044 0.000 1.251 39 F HN 0.438 nan 8.300 nan 0.000 0.492 40 F N 2.523 122.508 119.950 0.058 0.000 2.562 40 F HA 0.513 5.041 4.527 0.001 0.000 0.319 40 F C -1.070 174.673 175.800 -0.095 0.000 1.154 40 F CA -0.726 57.162 58.000 -0.187 0.000 0.931 40 F CB 1.213 39.997 39.000 -0.361 0.000 1.198 40 F HN 0.387 nan 8.300 nan 0.000 0.444 41 K N 5.103 125.055 120.400 -0.746 0.000 2.513 41 K HA 0.308 4.628 4.320 0.001 0.000 0.251 41 K C -0.633 175.580 176.600 -0.645 0.000 0.939 41 K CA -0.582 55.395 56.287 -0.516 0.000 0.793 41 K CB 1.141 33.502 32.500 -0.232 0.000 1.241 41 K HN 0.740 nan 8.250 nan 0.000 0.431 42 N N 2.638 121.051 118.700 -0.477 0.000 2.707 42 N HA -0.225 4.516 4.740 0.001 0.000 0.253 42 N C 0.504 175.764 175.510 -0.417 0.000 0.998 42 N CA 1.717 54.569 53.050 -0.330 0.000 0.751 42 N CB -1.142 37.226 38.487 -0.198 0.000 0.920 42 N HN 1.105 nan 8.380 nan 0.000 0.539 43 G N -2.914 105.446 108.800 -0.733 0.000 2.184 43 G HA2 -0.322 3.639 3.960 0.001 0.000 0.264 43 G HA3 -0.322 3.639 3.960 0.001 0.000 0.264 43 G C 0.016 174.654 174.900 -0.436 0.000 0.975 43 G CA 0.460 45.295 45.100 -0.441 0.000 0.642 43 G HN 0.498 nan 8.290 nan 0.000 0.536 44 V N 0.478 119.993 119.914 -0.665 0.000 2.495 44 V HA 0.590 4.710 4.120 0.001 0.000 0.298 44 V C -0.187 175.740 176.094 -0.278 0.000 1.031 44 V CA -1.175 60.958 62.300 -0.279 0.000 0.871 44 V CB 1.494 33.228 31.823 -0.148 0.000 0.988 44 V HN 0.221 nan 8.190 nan 0.000 0.432 45 Y N 4.677 125.040 120.300 0.106 0.000 2.327 45 Y HA 0.550 5.100 4.550 0.001 0.000 0.336 45 Y C 0.371 176.259 175.900 -0.019 0.000 1.035 45 Y CA -0.271 57.893 58.100 0.108 0.000 1.165 45 Y CB 1.124 39.643 38.460 0.098 0.000 1.181 45 Y HN 0.439 nan 8.280 nan 0.000 0.494 46 I N 6.806 127.408 120.570 0.052 0.000 2.390 46 I HA 0.302 4.473 4.170 0.001 0.000 0.283 46 I C -2.564 173.379 176.117 -0.289 0.000 1.016 46 I CA -2.375 58.796 61.300 -0.215 0.000 1.151 46 I CB 1.361 39.327 38.000 -0.056 0.000 1.293 46 I HN 0.334 nan 8.210 nan 0.000 0.458 47 P HA 0.020 nan 4.420 nan 0.000 0.268 47 P C -0.136 177.017 177.300 -0.245 0.000 1.205 47 P CA -0.241 62.572 63.100 -0.478 0.000 0.771 47 P CB 0.752 32.100 31.700 -0.587 0.000 0.858 48 A N 4.593 127.345 122.820 -0.114 0.000 3.063 48 A HA 0.193 4.514 4.320 0.001 0.000 0.263 48 A C 0.259 177.805 177.584 -0.064 0.000 1.736 48 A CA 0.086 52.119 52.037 -0.007 0.000 1.408 48 A CB -0.854 18.074 19.000 -0.121 0.000 1.108 48 A HN 0.435 nan 8.150 nan 0.000 0.621 49 R N -0.679 119.851 120.500 0.049 0.000 2.771 49 R HA 0.367 4.708 4.340 0.001 0.000 0.274 49 R C 0.726 177.048 176.300 0.037 0.000 0.987 49 R CA -0.601 55.513 56.100 0.023 0.000 0.908 49 R CB 0.932 31.237 30.300 0.008 0.000 1.213 49 R HN 0.771 nan 8.270 nan 0.000 0.468 50 H N 0.032 119.119 119.070 0.029 0.000 2.460 50 H HA -0.097 4.460 4.556 0.001 0.000 0.297 50 H C 0.664 175.956 175.328 -0.059 0.000 1.103 50 H CA 1.696 57.738 56.048 -0.010 0.000 1.292 50 H CB 0.065 29.803 29.762 -0.039 0.000 1.376 50 H HN 0.617 nan 8.280 nan 0.000 0.531 51 E N 0.124 119.996 120.200 -0.547 0.000 2.265 51 E HA -0.070 4.280 4.350 0.001 0.000 0.196 51 E C 0.518 176.733 176.600 -0.642 0.000 0.996 51 E CA 1.037 57.091 56.400 -0.578 0.000 0.832 51 E CB -0.157 29.016 29.700 -0.877 0.000 0.756 51 E HN 0.669 nan 8.360 nan 0.000 0.491 52 F N -0.542 119.341 119.950 -0.112 0.000 2.664 52 F HA 0.156 4.683 4.527 0.001 0.000 0.303 52 F C 0.384 176.170 175.800 -0.023 0.000 1.092 52 F CA -0.390 57.575 58.000 -0.057 0.000 1.305 52 F CB 0.381 39.326 39.000 -0.091 0.000 1.054 52 F HN -0.257 nan 8.300 nan 0.000 0.565 53 V N 1.928 121.892 119.914 0.084 0.000 2.572 53 V HA 0.023 4.144 4.120 0.001 0.000 0.291 53 V C 1.062 177.188 176.094 0.054 0.000 1.039 53 V CA 0.272 62.608 62.300 0.060 0.000 1.055 53 V CB 1.217 33.069 31.823 0.050 0.000 0.969 53 V HN 0.245 nan 8.190 nan 0.000 0.482 54 V N 0.881 120.830 119.914 0.059 0.000 3.502 54 V HA 0.464 4.584 4.120 0.001 0.000 0.288 54 V C 0.132 176.288 176.094 0.104 0.000 1.461 54 V CA 0.242 62.579 62.300 0.062 0.000 1.029 54 V CB 0.016 31.871 31.823 0.054 0.000 0.843 54 V HN 0.878 nan 8.190 nan 0.000 0.438 55 H N 0.694 119.744 119.070 -0.034 0.000 3.112 55 H HA 0.608 5.164 4.556 0.001 0.000 0.347 55 H C -0.011 175.283 175.328 -0.057 0.000 1.188 55 H CA 0.208 56.229 56.048 -0.045 0.000 1.240 55 H CB 2.233 31.959 29.762 -0.059 0.000 1.920 55 H HN 0.174 nan 8.280 nan 0.000 0.535 56 T N 0.151 114.758 114.554 0.090 0.000 3.186 56 T HA 0.101 4.451 4.350 0.001 0.000 0.292 56 T C 0.748 175.364 174.700 -0.139 0.000 0.915 56 T CA -0.189 61.853 62.100 -0.097 0.000 0.902 56 T CB 0.030 68.913 68.868 0.026 0.000 1.192 56 T HN 0.330 nan 8.240 nan 0.000 0.563 57 N N 2.425 121.026 118.700 -0.165 0.000 2.058 57 N HA -0.055 4.686 4.740 0.001 0.000 0.191 57 N C 1.058 176.241 175.510 -0.545 0.000 1.037 57 N CA 1.445 54.349 53.050 -0.242 0.000 0.848 57 N CB -0.251 38.226 38.487 -0.017 0.000 1.021 57 N HN 0.563 nan 8.380 nan 0.000 0.422 58 H N -1.600 117.369 119.070 -0.169 0.000 2.767 58 H HA 0.419 4.975 4.556 0.001 0.000 0.260 58 H C -0.081 175.249 175.328 0.002 0.000 1.172 58 H CA -0.039 55.981 56.048 -0.046 0.000 1.048 58 H CB 0.346 30.058 29.762 -0.083 0.000 1.697 58 H HN 0.180 nan 8.280 nan 0.000 0.606 59 S N -0.846 114.766 115.700 -0.146 0.000 2.707 59 S HA 0.138 4.609 4.470 0.001 0.000 0.270 59 S C -0.889 173.400 174.600 -0.519 0.000 1.031 59 S CA -0.935 57.093 58.200 -0.288 0.000 0.866 59 S CB 1.635 64.785 63.200 -0.083 0.000 1.114 59 S HN -0.035 nan 8.310 nan 0.000 0.465 60 T N 2.422 116.620 114.554 -0.593 0.000 2.753 60 T HA 0.623 4.973 4.350 0.001 0.000 0.297 60 T C -1.461 173.077 174.700 -0.272 0.000 0.981 60 T CA -0.386 61.469 62.100 -0.409 0.000 0.956 60 T CB 0.467 69.099 68.868 -0.394 0.000 0.936 60 T HN 0.531 nan 8.240 nan 0.000 0.463 61 D N 2.831 123.119 120.400 -0.186 0.000 2.350 61 D HA 0.569 5.209 4.640 0.001 0.000 0.245 61 D C -0.176 176.076 176.300 -0.081 0.000 1.036 61 D CA -0.486 53.434 54.000 -0.133 0.000 0.848 61 D CB 1.826 42.592 40.800 -0.058 0.000 1.307 61 D HN 0.311 nan 8.370 nan 0.000 0.469 62 L N 0.423 121.574 121.223 -0.120 0.000 2.319 62 L HA 0.886 5.227 4.340 0.001 0.000 0.267 62 L C 0.711 177.575 176.870 -0.011 0.000 1.011 62 L CA -0.771 54.040 54.840 -0.049 0.000 0.818 62 L CB 2.196 44.184 42.059 -0.118 0.000 1.316 62 L HN 0.503 nan 8.230 nan 0.000 0.432 70 K N 4.010 124.064 120.400 -0.577 0.000 3.071 70 K HA -0.169 4.152 4.320 0.001 0.000 0.262 70 K C 0.873 177.336 176.600 -0.228 0.000 0.977 70 K CA 1.362 57.345 56.287 -0.507 0.000 0.721 70 K CB -1.742 30.350 32.500 -0.680 0.000 1.293 70 K HN 1.904 nan 8.250 nan 0.000 0.475 71 G N -0.859 107.861 108.800 -0.132 0.000 2.179 71 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 71 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 71 G C -0.151 174.705 174.900 -0.073 0.000 0.977 71 G CA 0.408 45.455 45.100 -0.089 0.000 0.641 71 G HN 0.308 nan 8.290 nan 0.000 0.533 72 Q N 0.199 119.958 119.800 -0.069 0.000 2.316 72 Q HA 0.695 5.035 4.340 0.001 0.000 0.264 72 Q C 0.361 176.339 176.000 -0.037 0.000 0.987 72 Q CA -0.243 55.520 55.803 -0.068 0.000 0.852 72 Q CB 1.587 30.264 28.738 -0.101 0.000 1.287 72 Q HN 0.626 nan 8.270 nan 0.000 0.448 73 R N 1.719 122.187 120.500 -0.054 0.000 2.750 73 R HA 0.745 5.085 4.340 0.001 0.000 0.281 73 R C -0.418 175.825 176.300 -0.095 0.000 0.972 73 R CA -0.699 55.368 56.100 -0.054 0.000 0.912 73 R CB 1.869 32.148 30.300 -0.034 0.000 1.187 73 R HN 0.481 nan 8.270 nan 0.000 0.464 74 I N 1.993 122.477 120.570 -0.143 0.000 2.512 74 I HA 0.315 4.485 4.170 0.001 0.000 0.287 74 I C -0.514 175.477 176.117 -0.211 0.000 1.069 74 I CA -0.770 60.405 61.300 -0.208 0.000 1.056 74 I CB 2.141 39.920 38.000 -0.370 0.000 1.229 74 I HN 0.341 nan 8.210 nan 0.000 0.429 75 K N 3.215 123.528 120.400 -0.144 0.000 2.098 75 K HA 0.530 4.851 4.320 0.001 0.000 0.261 75 K C -0.084 176.431 176.600 -0.142 0.000 0.987 75 K CA -0.491 55.726 56.287 -0.117 0.000 0.916 75 K CB 1.070 33.550 32.500 -0.032 0.000 1.039 75 K HN 0.662 nan 8.250 nan 0.000 0.455 76 T N -0.506 113.955 114.554 -0.155 0.000 3.655 76 T HA -0.102 4.249 4.350 0.001 0.000 0.396 76 T C 0.604 175.179 174.700 -0.208 0.000 0.764 76 T CA 0.727 62.714 62.100 -0.188 0.000 2.058 76 T CB -1.843 66.949 68.868 -0.127 0.000 1.737 76 T HN 0.592 nan 8.240 nan 0.000 0.746 77 V N -0.828 118.946 119.914 -0.234 0.000 3.608 77 V HA 0.044 4.165 4.120 0.001 0.000 0.269 77 V C 2.386 178.433 176.094 -0.078 0.000 1.245 77 V CA 0.983 63.189 62.300 -0.157 0.000 1.138 77 V CB 0.033 31.712 31.823 -0.241 0.000 0.841 77 V HN 0.766 nan 8.190 nan 0.000 0.451 78 E N 1.360 121.457 120.200 -0.171 0.000 2.130 78 E HA -0.328 4.022 4.350 0.001 0.000 0.196 78 E C 1.803 178.403 176.600 -0.000 0.000 0.998 78 E CA 2.429 58.766 56.400 -0.104 0.000 0.806 78 E CB -0.882 28.749 29.700 -0.115 0.000 0.738 78 E HN 0.860 nan 8.360 nan 0.000 0.459 79 H N -0.113 118.970 119.070 0.023 0.000 2.372 79 H HA 0.030 4.587 4.556 0.001 0.000 0.301 79 H C 2.252 177.675 175.328 0.158 0.000 1.065 79 H CA 0.667 56.799 56.048 0.139 0.000 1.364 79 H CB 0.122 30.180 29.762 0.493 0.000 1.406 79 H HN 0.119 nan 8.280 nan 0.000 0.521 80 I N 1.320 121.990 120.570 0.167 0.000 2.315 80 I HA -0.202 3.968 4.170 0.001 0.000 0.248 80 I C 1.880 177.965 176.117 -0.052 0.000 1.117 80 I CA 1.188 62.358 61.300 -0.217 0.000 1.404 80 I CB -0.327 37.375 38.000 -0.497 0.000 1.071 80 I HN 0.200 nan 8.210 nan 0.000 0.419 81 L N -0.724 120.523 121.223 0.040 0.000 2.141 81 L HA -0.164 4.176 4.340 0.001 0.000 0.209 81 L C 2.616 179.552 176.870 0.109 0.000 1.094 81 L CA 1.465 56.374 54.840 0.116 0.000 0.763 81 L CB -0.749 41.390 42.059 0.134 0.000 0.908 81 L HN 0.284 nan 8.230 nan 0.000 0.437 82 S N -0.373 115.281 115.700 -0.076 0.000 2.368 82 S HA -0.132 4.339 4.470 0.001 0.000 0.224 82 S C 1.966 176.535 174.600 -0.052 0.000 1.029 82 S CA 1.094 59.148 58.200 -0.244 0.000 0.988 82 S CB -0.046 62.576 63.200 -0.963 0.000 0.838 82 S HN 0.176 nan 8.310 nan 0.000 0.462 83 V N 2.129 122.108 119.914 0.108 0.000 2.343 83 V HA -0.127 3.993 4.120 0.001 0.000 0.247 83 V C 2.353 178.551 176.094 0.174 0.000 1.051 83 V CA 1.717 64.177 62.300 0.266 0.000 1.036 83 V CB -0.655 31.382 31.823 0.356 0.000 0.654 83 V HN 0.474 nan 8.190 nan 0.000 0.451 84 L N -0.827 120.467 121.223 0.118 0.000 2.093 84 L HA -0.208 4.132 4.340 0.001 0.000 0.208 84 L C 2.482 179.392 176.870 0.067 0.000 1.085 84 L CA 1.947 56.865 54.840 0.131 0.000 0.755 84 L CB -0.751 41.423 42.059 0.192 0.000 0.904 84 L HN 0.477 nan 8.230 nan 0.000 0.435 85 H N 0.175 119.091 119.070 -0.258 0.000 2.326 85 H HA -0.119 4.438 4.556 0.001 0.000 0.301 85 H C 2.416 177.580 175.328 -0.273 0.000 1.081 85 H CA 1.095 56.716 56.048 -0.712 0.000 1.334 85 H CB 0.252 29.584 29.762 -0.718 0.000 1.385 85 H HN 0.203 nan 8.280 nan 0.000 0.504 86 L N 0.507 121.704 121.223 -0.042 0.000 2.131 86 L HA -0.183 4.157 4.340 0.001 0.000 0.210 86 L C 1.968 178.921 176.870 0.138 0.000 1.092 86 L CA 0.816 55.667 54.840 0.018 0.000 0.759 86 L CB -0.055 42.054 42.059 0.084 0.000 0.903 86 L HN 0.360 nan 8.230 nan 0.000 0.435 87 L N -1.001 120.307 121.223 0.142 0.000 2.592 87 L HA 0.069 4.409 4.340 0.001 0.000 0.227 87 L C 0.418 177.342 176.870 0.090 0.000 1.127 87 L CA 0.004 54.916 54.840 0.121 0.000 0.884 87 L CB -0.127 41.977 42.059 0.074 0.000 1.065 87 L HN 0.222 nan 8.230 nan 0.000 0.457 88 E N 0.950 121.199 120.200 0.082 0.000 2.360 88 E HA -0.216 4.134 4.350 0.001 0.000 0.238 88 E C -0.203 176.449 176.600 0.086 0.000 1.186 88 E CA 0.019 56.471 56.400 0.086 0.000 0.719 88 E CB -0.715 29.061 29.700 0.126 0.000 1.236 88 E HN 0.239 nan 8.360 nan 0.000 0.386 89 I N 1.178 121.806 120.570 0.097 0.000 2.396 89 I HA -0.000 4.170 4.170 0.001 0.000 0.289 89 I C 1.968 178.169 176.117 0.141 0.000 1.056 89 I CA 0.880 62.233 61.300 0.088 0.000 1.365 89 I CB 0.677 38.719 38.000 0.070 0.000 1.407 89 I HN 0.159 nan 8.210 nan 0.000 0.509 90 T N 1.783 116.385 114.554 0.081 0.000 2.990 90 T HA 0.202 4.553 4.350 0.001 0.000 0.249 90 T C 0.595 175.287 174.700 -0.013 0.000 1.039 90 T CA -0.065 62.074 62.100 0.066 0.000 1.036 90 T CB 0.292 69.174 68.868 0.024 0.000 0.994 90 T HN 0.473 nan 8.240 nan 0.000 0.489 91 N N 1.871 120.558 118.700 -0.021 0.000 2.540 91 N HA 0.560 5.301 4.740 0.001 0.000 0.275 91 N C -1.193 174.289 175.510 -0.046 0.000 1.053 91 N CA -0.307 52.714 53.050 -0.049 0.000 0.876 91 N CB 2.724 41.185 38.487 -0.043 0.000 1.284 91 N HN 0.422 nan 8.380 nan 0.000 0.518 92 V N -1.130 118.741 119.914 -0.072 0.000 3.225 92 V HA 0.628 4.749 4.120 0.001 0.000 0.293 92 V C -0.676 175.371 176.094 -0.079 0.000 1.405 92 V CA -0.678 61.588 62.300 -0.056 0.000 1.038 92 V CB 1.968 33.755 31.823 -0.059 0.000 1.123 92 V HN 0.366 nan 8.190 nan 0.000 0.447 93 T N 3.495 118.043 114.554 -0.010 0.000 2.786 93 T HA 0.684 5.034 4.350 0.001 0.000 0.283 93 T C -0.327 174.407 174.700 0.057 0.000 0.992 93 T CA -0.070 62.040 62.100 0.018 0.000 0.954 93 T CB 0.927 69.837 68.868 0.069 0.000 0.934 93 T HN 0.658 nan 8.240 nan 0.000 0.440 94 I N 3.362 123.890 120.570 -0.070 0.000 2.310 94 I HA 0.246 4.417 4.170 0.001 0.000 0.287 94 I C 0.705 176.934 176.117 0.187 0.000 1.073 94 I CA -0.538 60.752 61.300 -0.016 0.000 1.216 94 I CB 0.610 38.437 38.000 -0.288 0.000 1.415 94 I HN 0.587 nan 8.210 nan 0.000 0.480 95 E N 6.271 126.641 120.200 0.282 0.000 2.290 95 E HA 0.298 4.649 4.350 0.001 0.000 0.277 95 E C -1.222 175.525 176.600 0.243 0.000 1.035 95 E CA -0.402 56.198 56.400 0.333 0.000 0.873 95 E CB 1.050 30.997 29.700 0.412 0.000 1.029 95 E HN 0.341 nan 8.360 nan 0.000 0.419 96 V N 7.017 127.049 119.914 0.197 0.000 2.378 96 V HA 0.296 4.416 4.120 0.001 0.000 0.288 96 V C -0.044 176.087 176.094 0.061 0.000 1.016 96 V CA -0.613 61.756 62.300 0.116 0.000 0.840 96 V CB 1.301 33.174 31.823 0.082 0.000 0.994 96 V HN 0.654 nan 8.190 nan 0.000 0.431 97 I N 5.207 125.809 120.570 0.054 0.000 2.361 97 I HA 0.757 4.927 4.170 0.001 0.000 0.282 97 I C 0.787 176.908 176.117 0.007 0.000 1.075 97 I CA 0.208 61.534 61.300 0.045 0.000 1.205 97 I CB 0.732 38.783 38.000 0.085 0.000 1.406 97 I HN 0.868 nan 8.210 nan 0.000 0.481 98 G N 4.341 113.137 108.800 -0.007 0.000 2.350 98 G HA2 -0.057 3.903 3.960 0.001 0.000 0.282 98 G HA3 -0.057 3.903 3.960 0.001 0.000 0.282 98 G C -0.550 174.330 174.900 -0.033 0.000 1.314 98 G CA -0.680 44.408 45.100 -0.020 0.000 0.915 98 G HN 0.349 nan 8.290 nan 0.000 0.499 99 N N 0.481 119.160 118.700 -0.034 0.000 2.187 99 N HA 0.197 4.937 4.740 0.001 0.000 0.212 99 N C 0.106 175.583 175.510 -0.053 0.000 1.152 99 N CA 0.659 53.684 53.050 -0.043 0.000 0.872 99 N CB 1.876 40.347 38.487 -0.026 0.000 1.025 99 N HN 0.751 nan 8.380 nan 0.000 0.514 100 E N 0.309 120.476 120.200 -0.054 0.000 2.401 100 E HA 0.225 4.576 4.350 0.001 0.000 0.280 100 E C -1.206 175.365 176.600 -0.048 0.000 1.039 100 E CA -0.634 55.731 56.400 -0.058 0.000 0.814 100 E CB 1.627 31.311 29.700 -0.027 0.000 1.275 100 E HN -0.237 nan 8.360 nan 0.000 0.448 101 I N 3.024 123.569 120.570 -0.043 0.000 2.529 101 I HA 0.217 4.388 4.170 0.001 0.000 0.284 101 I C -2.072 174.079 176.117 0.057 0.000 1.082 101 I CA -2.277 59.039 61.300 0.026 0.000 1.406 101 I CB -0.030 37.995 38.000 0.042 0.000 1.405 101 I HN 0.412 nan 8.210 nan 0.000 0.548 102 P HA 0.036 nan 4.420 nan 0.000 0.265 102 P C 0.835 178.193 177.300 0.097 0.000 1.193 102 P CA 0.036 63.178 63.100 0.070 0.000 0.765 102 P CB 0.789 32.544 31.700 0.091 0.000 0.823 103 I N 4.539 125.129 120.570 0.032 0.000 2.876 103 I HA -0.071 4.100 4.170 0.001 0.000 0.264 103 I C 1.136 177.252 176.117 -0.002 0.000 1.204 103 I CA 1.024 62.346 61.300 0.037 0.000 1.485 103 I CB -0.604 37.387 38.000 -0.015 0.000 1.103 103 I HN 0.368 nan 8.210 nan 0.000 0.446 104 L N -0.107 121.096 121.223 -0.033 0.000 6.412 104 L HA -0.412 3.929 4.340 0.001 0.000 0.053 104 L C 1.113 177.957 176.870 -0.044 0.000 2.199 104 L CA 1.552 56.354 54.840 -0.063 0.000 1.611 104 L CB -1.642 40.301 42.059 -0.193 0.000 2.801 104 L HN 0.405 nan 8.230 nan 0.000 1.044 105 D N 0.892 121.260 120.400 -0.054 0.000 2.328 105 D HA 0.189 4.829 4.640 0.001 0.000 0.226 105 D C 1.249 177.517 176.300 -0.053 0.000 1.066 105 D CA 0.919 54.893 54.000 -0.043 0.000 0.861 105 D CB 0.630 41.412 40.800 -0.031 0.000 0.912 105 D HN 0.974 nan 8.370 nan 0.000 0.521 106 G N -0.105 108.679 108.800 -0.027 0.000 2.195 106 G HA2 -0.265 3.696 3.960 0.001 0.000 0.246 106 G HA3 -0.265 3.696 3.960 0.001 0.000 0.246 106 G C 0.419 175.293 174.900 -0.043 0.000 0.984 106 G CA 0.499 45.596 45.100 -0.005 0.000 0.633 106 G HN 0.863 nan 8.290 nan 0.000 0.525 107 S N -1.463 114.184 115.700 -0.089 0.000 2.837 107 S HA 0.752 5.223 4.470 0.001 0.000 0.314 107 S C 1.134 175.637 174.600 -0.163 0.000 1.098 107 S CA 0.366 58.440 58.200 -0.210 0.000 0.903 107 S CB 1.576 64.655 63.200 -0.202 0.000 1.310 107 S HN 1.420 nan 8.310 nan 0.000 0.581 108 G N -0.886 107.740 108.800 -0.290 0.000 3.277 108 G HA2 0.104 4.064 3.960 0.001 0.000 0.243 108 G HA3 0.104 4.064 3.960 0.001 0.000 0.243 108 G C 0.836 175.816 174.900 0.133 0.000 1.107 108 G CA -0.432 44.727 45.100 0.098 0.000 0.771 108 G HN 0.709 nan 8.290 nan 0.000 0.544 109 W N 1.228 122.446 121.300 -0.137 0.000 2.301 109 W HA -0.207 4.453 4.660 0.001 0.000 0.325 109 W C 1.882 178.437 176.519 0.059 0.000 1.250 109 W CA 1.756 59.084 57.345 -0.027 0.000 1.261 109 W CB 0.008 29.427 29.460 -0.068 0.000 1.157 109 W HN 0.411 nan 8.180 nan 0.000 0.473 110 E N -0.376 119.749 120.200 -0.126 0.000 2.085 110 E HA -0.255 4.095 4.350 0.001 0.000 0.194 110 E C 2.216 178.788 176.600 -0.047 0.000 0.994 110 E CA 1.998 58.288 56.400 -0.183 0.000 0.801 110 E CB -0.865 28.770 29.700 -0.108 0.000 0.743 110 E HN 0.328 nan 8.360 nan 0.000 0.453 111 F N -0.679 119.194 119.950 -0.128 0.000 2.095 111 F HA -0.251 4.277 4.527 0.001 0.000 0.298 111 F C 2.420 178.194 175.800 -0.043 0.000 1.104 111 F CA 0.931 58.771 58.000 -0.267 0.000 1.232 111 F CB -0.433 38.428 39.000 -0.231 0.000 0.987 111 F HN 0.166 nan 8.300 nan 0.000 0.475 112 Y N 1.473 121.817 120.300 0.074 0.000 2.097 112 Y HA -0.256 4.294 4.550 0.001 0.000 0.282 112 Y C 2.467 178.281 175.900 -0.143 0.000 1.152 112 Y CA 1.712 59.806 58.100 -0.010 0.000 1.136 112 Y CB -0.442 38.019 38.460 0.002 0.000 0.975 112 Y HN -0.053 nan 8.280 nan 0.000 0.498 113 E N 0.123 120.122 120.200 -0.335 0.000 2.085 113 E HA -0.217 4.133 4.350 0.001 0.000 0.194 113 E C 2.374 178.844 176.600 -0.218 0.000 0.994 113 E CA 1.208 57.344 56.400 -0.439 0.000 0.801 113 E CB -0.719 28.576 29.700 -0.675 0.000 0.743 113 E HN 0.573 nan 8.360 nan 0.000 0.453 114 A N 1.025 123.813 122.820 -0.054 0.000 1.873 114 A HA -0.110 4.211 4.320 0.001 0.000 0.215 114 A C 2.352 179.958 177.584 0.037 0.000 1.186 114 A CA 1.112 53.183 52.037 0.055 0.000 0.616 114 A CB -0.623 18.547 19.000 0.283 0.000 0.823 114 A HN 0.169 nan 8.150 nan 0.000 0.442 115 I N -1.036 119.573 120.570 0.065 0.000 2.315 115 I HA -0.204 3.967 4.170 0.001 0.000 0.248 115 I C 2.662 178.728 176.117 -0.086 0.000 1.117 115 I CA 1.404 62.713 61.300 0.016 0.000 1.404 115 I CB -0.322 37.699 38.000 0.035 0.000 1.071 115 I HN 0.343 nan 8.210 nan 0.000 0.419 116 R N 1.776 122.146 120.500 -0.216 0.000 2.127 116 R HA -0.177 4.164 4.340 0.001 0.000 0.238 116 R C 1.846 178.057 176.300 -0.149 0.000 1.134 116 R CA 1.456 57.394 56.100 -0.269 0.000 0.975 116 R CB 0.012 29.992 30.300 -0.534 0.000 0.865 116 R HN 0.324 nan 8.270 nan 0.000 0.447 117 K N -0.351 119.977 120.400 -0.120 0.000 2.459 117 K HA 0.077 4.397 4.320 0.001 0.000 0.193 117 K C 0.183 176.754 176.600 -0.048 0.000 1.030 117 K CA 0.182 56.425 56.287 -0.072 0.000 1.026 117 K CB 0.210 32.671 32.500 -0.065 0.000 0.809 117 K HN 0.194 nan 8.250 nan 0.000 0.504 121 L N 5.374 126.596 121.223 -0.002 0.000 2.372 121 L HA 0.560 4.901 4.340 0.001 0.000 0.273 121 L C -0.746 176.126 176.870 0.004 0.000 0.989 121 L CA -0.021 54.819 54.840 -0.000 0.000 0.841 121 L CB 1.359 43.416 42.059 -0.003 0.000 1.225 121 L HN 0.469 nan 8.230 nan 0.000 0.414 122 N N 2.950 121.654 118.700 0.007 0.000 2.508 122 N HA 0.391 5.131 4.740 0.001 0.000 0.264 122 N C -0.618 174.896 175.510 0.006 0.000 1.216 122 N CA -0.092 52.965 53.050 0.011 0.000 0.943 122 N CB 0.667 39.163 38.487 0.016 0.000 1.113 122 N HN 0.652 nan 8.380 nan 0.000 0.447 123 Q N 0.245 120.048 119.800 0.005 0.000 2.852 123 Q HA 0.429 4.769 4.340 0.001 0.000 0.262 123 Q C -0.648 175.353 176.000 0.002 0.000 1.051 123 Q CA -0.904 54.900 55.803 0.000 0.000 0.894 123 Q CB 0.968 29.703 28.738 -0.005 0.000 1.381 123 Q HN 0.479 nan 8.270 nan 0.000 0.501 124 N N 1.492 120.191 118.700 -0.001 0.000 3.131 124 N HA 0.209 4.949 4.740 0.001 0.000 0.312 124 N C -1.084 174.425 175.510 -0.001 0.000 1.433 124 N CA 0.076 53.126 53.050 0.000 0.000 1.141 124 N CB 0.251 38.738 38.487 -0.001 0.000 1.431 124 N HN 0.362 nan 8.380 nan 0.000 0.523 125 R N 0.390 120.889 120.500 -0.001 0.000 2.579 125 R HA 0.090 4.431 4.340 0.001 0.000 0.260 125 R C -1.357 174.942 176.300 -0.002 0.000 1.103 125 R CA -0.607 55.492 56.100 -0.003 0.000 0.942 125 R CB 1.575 31.867 30.300 -0.012 0.000 1.251 125 R HN 0.014 nan 8.270 nan 0.000 0.450 126 E N 3.770 123.974 120.200 0.006 0.000 2.360 126 E HA 0.139 4.489 4.350 0.001 0.000 0.269 126 E C -0.441 176.143 176.600 -0.027 0.000 1.022 126 E CA -0.107 56.303 56.400 0.016 0.000 0.887 126 E CB 0.586 30.310 29.700 0.040 0.000 0.990 126 E HN 0.437 nan 8.360 nan 0.000 0.426 127 I N 3.577 124.097 120.570 -0.082 0.000 2.648 127 I HA -0.017 4.153 4.170 0.001 0.000 0.284 127 I C 0.540 176.503 176.117 -0.256 0.000 1.153 127 I CA 0.529 61.666 61.300 -0.271 0.000 1.426 127 I CB 0.501 38.116 38.000 -0.642 0.000 1.381 127 I HN 0.503 nan 8.210 nan 0.000 0.571 128 D N 7.019 127.307 120.400 -0.187 0.000 2.485 128 D HA 0.166 4.806 4.640 0.001 0.000 0.221 128 D C -0.652 175.632 176.300 -0.026 0.000 1.112 128 D CA -0.361 53.612 54.000 -0.045 0.000 0.911 128 D CB 0.333 41.132 40.800 -0.001 0.000 1.019 128 D HN 0.200 nan 8.370 nan 0.000 0.516 129 Y N 1.311 121.675 120.300 0.106 0.000 2.457 129 Y HA 0.090 4.640 4.550 0.001 0.000 0.341 129 Y C 0.564 176.563 175.900 0.165 0.000 1.240 129 Y CA -0.342 57.852 58.100 0.156 0.000 1.437 129 Y CB 0.496 39.041 38.460 0.141 0.000 1.328 129 Y HN 0.271 nan 8.280 nan 0.000 0.588 130 F N 2.798 122.924 119.950 0.294 0.000 2.404 130 F HA 0.498 5.026 4.527 0.001 0.000 0.358 130 F C -0.844 175.094 175.800 0.230 0.000 1.120 130 F CA -0.776 57.355 58.000 0.219 0.000 1.144 130 F CB 0.247 39.370 39.000 0.205 0.000 1.133 130 F HN 0.103 nan 8.300 nan 0.000 0.495 131 V N 7.352 127.175 119.914 -0.151 0.000 2.347 131 V HA 0.213 4.334 4.120 0.001 0.000 0.280 131 V C -0.218 175.824 176.094 -0.087 0.000 1.021 131 V CA -0.995 61.296 62.300 -0.016 0.000 0.847 131 V CB 1.223 33.028 31.823 -0.030 0.000 0.990 131 V HN 0.515 nan 8.190 nan 0.000 0.444 132 V N 5.466 125.449 119.914 0.115 0.000 2.485 132 V HA 0.051 4.171 4.120 0.001 0.000 0.287 132 V C 1.231 177.326 176.094 0.001 0.000 1.022 132 V CA 0.431 62.794 62.300 0.105 0.000 1.067 132 V CB 0.326 32.187 31.823 0.064 0.000 0.967 132 V HN 1.009 nan 8.190 nan 0.000 0.479 133 E N 3.463 123.653 120.200 -0.017 0.000 2.276 133 E HA 0.073 4.424 4.350 0.001 0.000 0.193 133 E C 0.396 176.985 176.600 -0.018 0.000 0.983 133 E CA 0.341 56.723 56.400 -0.029 0.000 0.861 133 E CB 0.498 30.171 29.700 -0.044 0.000 0.817 133 E HN 0.947 nan 8.360 nan 0.000 0.485 134 E N 0.269 120.465 120.200 -0.007 0.000 2.413 134 E HA 0.395 4.746 4.350 0.001 0.000 0.277 134 E C -3.010 173.584 176.600 -0.010 0.000 0.958 134 E CA -2.681 53.714 56.400 -0.009 0.000 0.779 134 E CB 1.623 31.322 29.700 -0.002 0.000 1.278 134 E HN -0.290 nan 8.360 nan 0.000 0.456 135 P HA 0.184 nan 4.420 nan 0.000 0.269 135 P C -0.819 176.482 177.300 0.002 0.000 1.215 135 P CA 0.023 63.112 63.100 -0.019 0.000 0.780 135 P CB 0.489 32.178 31.700 -0.019 0.000 0.898 136 I N 1.663 122.239 120.570 0.010 0.000 2.842 136 I HA 0.477 4.648 4.170 0.001 0.000 0.297 136 I C -1.765 174.381 176.117 0.048 0.000 1.380 136 I CA -0.889 60.431 61.300 0.034 0.000 1.018 136 I CB 1.511 39.543 38.000 0.053 0.000 1.311 136 I HN 0.171 nan 8.210 nan 0.000 0.439 137 I N 7.185 127.786 120.570 0.052 0.000 2.569 137 I HA 0.482 4.652 4.170 0.001 0.000 0.290 137 I C -0.900 175.254 176.117 0.063 0.000 1.088 137 I CA -0.899 60.440 61.300 0.066 0.000 1.047 137 I CB 2.111 40.145 38.000 0.056 0.000 1.237 137 I HN 0.340 nan 8.210 nan 0.000 0.421 138 V N 1.910 121.868 119.914 0.075 0.000 2.680 138 V HA 0.728 4.849 4.120 0.001 0.000 0.309 138 V C -0.698 175.436 176.094 0.066 0.000 1.052 138 V CA -0.379 61.958 62.300 0.063 0.000 0.908 138 V CB 1.973 33.833 31.823 0.062 0.000 1.001 138 V HN 0.825 nan 8.190 nan 0.000 0.431 139 E N 2.021 122.254 120.200 0.055 0.000 2.416 139 E HA 0.670 5.021 4.350 0.001 0.000 0.273 139 E C -1.766 174.862 176.600 0.047 0.000 0.935 139 E CA -0.747 55.688 56.400 0.058 0.000 0.784 139 E CB 2.736 32.470 29.700 0.057 0.000 1.301 139 E HN 0.869 nan 8.360 nan 0.000 0.454 140 D N 1.564 121.992 120.400 0.047 0.000 2.400 140 D HA -0.012 4.629 4.640 0.001 0.000 0.197 140 D C -1.045 175.276 176.300 0.035 0.000 1.295 140 D CA -0.135 53.887 54.000 0.036 0.000 0.878 140 D CB 0.731 41.548 40.800 0.030 0.000 1.659 140 D HN 0.505 nan 8.370 nan 0.000 0.546 141 E N 2.267 122.486 120.200 0.032 0.000 2.210 141 E HA -0.227 4.123 4.350 0.001 0.000 0.201 141 E C 0.958 177.583 176.600 0.042 0.000 1.339 141 E CA 1.385 57.803 56.400 0.030 0.000 0.699 141 E CB -1.621 28.090 29.700 0.019 0.000 1.126 141 E HN 1.058 nan 8.360 nan 0.000 0.355 142 G N -0.093 108.747 108.800 0.067 0.000 2.267 142 G HA2 -0.400 3.561 3.960 0.001 0.000 0.257 142 G HA3 -0.400 3.561 3.960 0.001 0.000 0.257 142 G C 0.435 175.441 174.900 0.177 0.000 0.998 142 G CA 0.694 45.865 45.100 0.118 0.000 0.620 142 G HN 0.388 nan 8.290 nan 0.000 0.529 143 R N -0.165 120.390 120.500 0.092 0.000 2.459 143 R HA 0.787 5.128 4.340 0.001 0.000 0.281 143 R C -0.077 176.295 176.300 0.121 0.000 1.050 143 R CA -0.206 55.932 56.100 0.063 0.000 1.055 143 R CB 1.506 31.800 30.300 -0.010 0.000 1.045 143 R HN 0.431 nan 8.270 nan 0.000 0.495 144 L N 2.701 124.015 121.223 0.150 0.000 2.506 144 L HA 0.609 4.950 4.340 0.001 0.000 0.257 144 L C -1.692 175.240 176.870 0.104 0.000 0.964 144 L CA -0.693 54.233 54.840 0.144 0.000 0.836 144 L CB 1.950 44.124 42.059 0.193 0.000 1.384 144 L HN 0.613 nan 8.230 nan 0.000 0.410 145 I N 3.681 124.318 120.570 0.111 0.000 2.569 145 I HA 0.453 4.624 4.170 0.001 0.000 0.290 145 I C -1.086 175.133 176.117 0.171 0.000 1.088 145 I CA -0.626 60.748 61.300 0.123 0.000 1.047 145 I CB 2.176 40.249 38.000 0.121 0.000 1.237 145 I HN 0.539 nan 8.210 nan 0.000 0.421 146 K N 4.856 125.390 120.400 0.223 0.000 2.259 146 K HA 0.892 5.213 4.320 0.001 0.000 0.252 146 K C -1.420 175.254 176.600 0.124 0.000 0.936 146 K CA -0.431 55.960 56.287 0.173 0.000 0.810 146 K CB 2.313 34.920 32.500 0.179 0.000 1.143 146 K HN 0.756 nan 8.250 nan 0.000 0.427 147 A N 3.224 126.045 122.820 0.002 0.000 2.414 147 A HA 0.599 4.920 4.320 0.001 0.000 0.306 147 A C -1.492 175.964 177.584 -0.214 0.000 1.054 147 A CA -0.668 51.207 52.037 -0.270 0.000 0.724 147 A CB 1.193 20.043 19.000 -0.250 0.000 1.267 147 A HN 0.906 nan 8.150 nan 0.000 0.418 148 E N 1.075 121.093 120.200 -0.302 0.000 2.430 148 E HA 0.577 4.927 4.350 0.001 0.000 0.279 148 E C -3.116 173.387 176.600 -0.161 0.000 1.003 148 E CA -2.219 54.083 56.400 -0.162 0.000 0.801 148 E CB 1.364 31.003 29.700 -0.101 0.000 1.313 148 E HN 0.252 nan 8.360 nan 0.000 0.459 149 P HA 0.031 nan 4.420 nan 0.000 0.265 149 P C -0.879 176.388 177.300 -0.054 0.000 1.187 149 P CA 0.301 63.365 63.100 -0.059 0.000 0.766 149 P CB 0.637 32.312 31.700 -0.041 0.000 0.820 150 S N 1.161 116.842 115.700 -0.032 0.000 2.578 150 S HA 0.151 4.622 4.470 0.001 0.000 0.285 150 S C 0.081 174.674 174.600 -0.013 0.000 1.126 150 S CA -0.653 57.535 58.200 -0.020 0.000 0.878 150 S CB 0.600 63.795 63.200 -0.008 0.000 1.091 150 S HN 0.291 nan 8.310 nan 0.000 0.450 151 D N 1.937 122.320 120.400 -0.027 0.000 2.317 151 D HA 0.071 4.711 4.640 0.001 0.000 0.211 151 D C 1.027 177.292 176.300 -0.060 0.000 0.966 151 D CA 1.222 55.193 54.000 -0.049 0.000 0.876 151 D CB 0.181 40.950 40.800 -0.051 0.000 0.927 151 D HN 0.727 nan 8.370 nan 0.000 0.519 152 T N -1.652 112.888 114.554 -0.023 0.000 2.916 152 T HA 0.461 4.812 4.350 0.001 0.000 0.292 152 T C -0.384 174.355 174.700 0.066 0.000 1.055 152 T CA -1.049 61.047 62.100 -0.007 0.000 1.009 152 T CB 2.356 71.207 68.868 -0.027 0.000 1.118 152 T HN -0.146 nan 8.240 nan 0.000 0.497 153 L N 1.632 122.925 121.223 0.116 0.000 2.369 153 L HA 0.504 4.845 4.340 0.001 0.000 0.279 153 L C 0.123 177.133 176.870 0.234 0.000 1.108 153 L CA 0.398 55.378 54.840 0.233 0.000 0.852 153 L CB -0.173 42.026 42.059 0.232 0.000 1.169 153 L HN 0.899 nan 8.230 nan 0.000 0.452 154 E N 4.048 124.419 120.200 0.284 0.000 2.246 154 E HA 0.605 4.956 4.350 0.001 0.000 0.266 154 E C -1.890 174.942 176.600 0.386 0.000 0.880 154 E CA -0.724 55.815 56.400 0.232 0.000 0.762 154 E CB 1.767 31.531 29.700 0.105 0.000 1.180 154 E HN 0.456 nan 8.360 nan 0.000 0.416 155 V N 3.462 123.625 119.914 0.415 0.000 2.525 155 V HA 0.405 4.526 4.120 0.001 0.000 0.299 155 V C -0.483 175.814 176.094 0.339 0.000 1.034 155 V CA -0.677 61.859 62.300 0.393 0.000 0.863 155 V CB 2.014 34.023 31.823 0.310 0.000 0.999 155 V HN 0.727 nan 8.190 nan 0.000 0.423 156 T N 4.445 119.187 114.554 0.313 0.000 2.829 156 T HA 0.595 4.945 4.350 0.001 0.000 0.280 156 T C -1.379 173.466 174.700 0.242 0.000 0.999 156 T CA -0.360 61.915 62.100 0.291 0.000 0.983 156 T CB 1.308 70.369 68.868 0.321 0.000 0.968 156 T HN 0.566 nan 8.240 nan 0.000 0.446 157 Y N 1.941 122.330 120.300 0.149 0.000 2.376 157 Y HA 0.526 5.076 4.550 0.001 0.000 0.340 157 Y C -0.299 175.658 175.900 0.095 0.000 0.965 157 Y CA -0.829 57.303 58.100 0.054 0.000 1.078 157 Y CB 1.345 39.868 38.460 0.104 0.000 1.193 157 Y HN 0.617 nan 8.280 nan 0.000 0.452 158 E N 4.085 124.030 120.200 -0.424 0.000 2.191 158 E HA 0.564 4.915 4.350 0.001 0.000 0.263 158 E C -0.926 175.476 176.600 -0.329 0.000 0.881 158 E CA -0.822 55.531 56.400 -0.078 0.000 0.757 158 E CB 1.231 31.049 29.700 0.197 0.000 1.147 158 E HN 0.922 nan 8.360 nan 0.000 0.414 159 G N 2.713 111.493 108.800 -0.033 0.000 2.441 159 G HA2 0.362 4.322 3.960 0.001 0.000 0.334 159 G HA3 0.362 4.322 3.960 0.001 0.000 0.334 159 G C -0.970 173.701 174.900 -0.380 0.000 1.161 159 G CA -0.466 44.422 45.100 -0.353 0.000 0.935 159 G HN 0.544 nan 8.290 nan 0.000 0.488 160 E N 1.046 120.849 120.200 -0.663 0.000 2.731 160 E HA 0.343 4.693 4.350 0.001 0.000 0.248 160 E C -1.184 175.202 176.600 -0.357 0.000 1.084 160 E CA -0.519 55.711 56.400 -0.284 0.000 0.776 160 E CB 0.464 30.095 29.700 -0.114 0.000 1.404 160 E HN 0.275 nan 8.360 nan 0.000 0.395 161 F N 1.861 121.835 119.950 0.040 0.000 2.375 161 F HA 0.337 4.865 4.527 0.001 0.000 0.333 161 F C 1.506 177.286 175.800 -0.034 0.000 1.104 161 F CA -0.589 57.417 58.000 0.010 0.000 1.149 161 F CB 1.099 40.125 39.000 0.044 0.000 1.190 161 F HN 0.265 nan 8.300 nan 0.000 0.533 162 K N 0.774 121.229 120.400 0.091 0.000 2.525 162 K HA -0.025 4.296 4.320 0.001 0.000 0.192 162 K C 0.255 176.870 176.600 0.026 0.000 1.029 162 K CA 0.178 56.456 56.287 -0.016 0.000 1.029 162 K CB -0.355 32.030 32.500 -0.191 0.000 0.814 162 K HN 0.588 nan 8.250 nan 0.000 0.503 168 L N 1.849 122.845 121.223 -0.380 0.000 2.083 168 L HA 0.221 4.561 4.340 0.001 0.000 0.209 168 L C 2.124 179.082 176.870 0.146 0.000 1.083 168 L CA 1.712 56.457 54.840 -0.159 0.000 0.752 168 L CB -1.319 40.428 42.059 -0.520 0.000 0.899 168 L HN 0.706 nan 8.230 nan 0.000 0.433 169 G N 0.134 109.057 108.800 0.205 0.000 2.574 169 G HA2 -0.345 3.615 3.960 0.001 0.000 0.286 169 G HA3 -0.345 3.615 3.960 0.001 0.000 0.286 169 G C 0.035 175.105 174.900 0.283 0.000 1.212 169 G CA 0.056 45.289 45.100 0.221 0.000 0.979 169 G HN 0.344 nan 8.290 nan 0.000 0.557 170 R N 0.878 121.505 120.500 0.212 0.000 2.229 170 R HA 0.573 4.914 4.340 0.001 0.000 0.328 170 R C 0.007 176.445 176.300 0.229 0.000 1.009 170 R CA -0.147 56.076 56.100 0.206 0.000 0.864 170 R CB 1.313 31.711 30.300 0.163 0.000 1.085 170 R HN 0.599 nan 8.270 nan 0.000 0.453 171 Q N 1.415 121.384 119.800 0.280 0.000 2.456 171 Q HA 0.452 4.792 4.340 0.001 0.000 0.283 171 Q C -1.404 174.772 176.000 0.294 0.000 1.084 171 Q CA -0.857 55.114 55.803 0.280 0.000 0.801 171 Q CB 3.212 32.133 28.738 0.304 0.000 1.434 171 Q HN 0.346 nan 8.270 nan 0.000 0.419 172 K N 1.455 122.024 120.400 0.282 0.000 2.523 172 K HA 0.612 4.932 4.320 0.001 0.000 0.257 172 K C -2.077 174.730 176.600 0.346 0.000 0.932 172 K CA -0.533 55.934 56.287 0.299 0.000 0.812 172 K CB 1.404 34.046 32.500 0.235 0.000 1.326 172 K HN 0.533 nan 8.250 nan 0.000 0.433 173 F N 1.382 121.450 119.950 0.196 0.000 2.596 173 F HA 0.438 4.966 4.527 0.001 0.000 0.311 173 F C -1.404 174.502 175.800 0.176 0.000 1.116 173 F CA -0.229 57.863 58.000 0.154 0.000 0.957 173 F CB 2.499 41.573 39.000 0.124 0.000 1.250 173 F HN 0.392 nan 8.300 nan 0.000 0.444 174 T N 6.709 120.919 114.554 -0.574 0.000 2.792 174 T HA 0.419 4.770 4.350 0.001 0.000 0.280 174 T C -1.014 173.471 174.700 -0.358 0.000 0.990 174 T CA -0.277 61.666 62.100 -0.261 0.000 0.960 174 T CB 0.857 69.624 68.868 -0.168 0.000 0.939 174 T HN 0.469 nan 8.240 nan 0.000 0.439 180 E N 1.357 121.140 120.200 -0.695 0.000 2.568 180 E HA 0.377 4.728 4.350 0.001 0.000 0.262 180 E C 1.284 177.768 176.600 -0.192 0.000 0.961 180 E CA 1.721 57.937 56.400 -0.308 0.000 0.945 180 E CB 0.535 30.188 29.700 -0.078 0.000 0.924 180 E HN 1.842 nan 8.360 nan 0.000 0.467 181 G N 3.458 112.245 108.800 -0.021 0.000 2.254 181 G HA2 -0.246 3.714 3.960 0.001 0.000 0.225 181 G HA3 -0.246 3.714 3.960 0.001 0.000 0.225 181 G C 0.517 175.456 174.900 0.064 0.000 1.003 181 G CA -0.075 45.043 45.100 0.031 0.000 0.622 181 G HN 0.524 nan 8.290 nan 0.000 0.507 182 N N 1.120 119.838 118.700 0.029 0.000 2.320 182 N HA 0.369 5.110 4.740 0.001 0.000 0.237 182 N C 1.338 177.058 175.510 0.349 0.000 1.129 182 N CA 0.446 53.574 53.050 0.128 0.000 0.854 182 N CB 0.525 39.034 38.487 0.037 0.000 1.083 182 N HN 0.475 nan 8.380 nan 0.000 0.504 183 E N 0.960 121.401 120.200 0.401 0.000 2.097 183 E HA -0.174 4.177 4.350 0.001 0.000 0.196 183 E C 1.178 177.782 176.600 0.006 0.000 1.000 183 E CA 1.162 57.735 56.400 0.288 0.000 0.804 183 E CB -0.029 29.809 29.700 0.229 0.000 0.740 183 E HN 0.492 nan 8.360 nan 0.000 0.454 184 E N 0.405 120.622 120.200 0.028 0.000 2.409 184 E HA -0.160 4.190 4.350 0.001 0.000 0.198 184 E C 1.364 177.953 176.600 -0.017 0.000 1.024 184 E CA 0.531 56.923 56.400 -0.013 0.000 0.861 184 E CB -0.046 29.735 29.700 0.135 0.000 0.788 184 E HN 0.436 nan 8.360 nan 0.000 0.521 185 E N 0.301 120.516 120.200 0.025 0.000 2.358 185 E HA -0.068 4.282 4.350 0.001 0.000 0.195 185 E C 1.998 178.444 176.600 -0.256 0.000 1.010 185 E CA 0.628 56.989 56.400 -0.064 0.000 0.856 185 E CB 0.120 29.906 29.700 0.144 0.000 0.795 185 E HN 0.459 nan 8.360 nan 0.000 0.504 186 I N -2.838 117.631 120.570 -0.168 0.000 4.323 186 I HA 0.057 4.228 4.170 0.001 0.000 0.328 186 I C 1.897 177.757 176.117 -0.428 0.000 1.310 186 I CA -0.024 61.110 61.300 -0.276 0.000 1.186 186 I CB 0.332 38.257 38.000 -0.125 0.000 1.130 186 I HN -0.130 nan 8.210 nan 0.000 0.411 187 V N -0.646 119.033 119.914 -0.392 0.000 3.380 187 V HA 0.092 4.212 4.120 0.001 0.000 0.268 187 V C 1.816 177.692 176.094 -0.363 0.000 1.168 187 V CA 1.057 63.037 62.300 -0.533 0.000 1.156 187 V CB -0.593 31.003 31.823 -0.379 0.000 0.785 187 V HN 0.494 nan 8.190 nan 0.000 0.487 188 L N 0.723 121.804 121.223 -0.237 0.000 2.554 188 L HA 0.526 4.867 4.340 0.001 0.000 0.225 188 L C 1.638 178.432 176.870 -0.126 0.000 1.104 188 L CA 0.401 55.139 54.840 -0.170 0.000 0.866 188 L CB -0.159 41.786 42.059 -0.189 0.000 1.047 188 L HN 0.328 nan 8.230 nan 0.000 0.468 189 A N 1.205 123.938 122.820 -0.146 0.000 2.451 189 A HA 0.328 4.649 4.320 0.001 0.000 0.266 189 A C 0.129 177.703 177.584 -0.016 0.000 1.119 189 A CA -0.064 51.947 52.037 -0.043 0.000 0.786 189 A CB -0.037 18.909 19.000 -0.090 0.000 1.061 189 A HN 0.268 nan 8.150 nan 0.000 0.503 190 R N 1.265 121.711 120.500 -0.089 0.000 2.500 190 R HA 0.400 4.741 4.340 0.001 0.000 0.275 190 R C 0.640 176.597 176.300 -0.573 0.000 1.051 190 R CA -0.317 55.648 56.100 -0.224 0.000 1.088 190 R CB 0.805 31.003 30.300 -0.169 0.000 1.063 190 R HN 0.726 nan 8.270 nan 0.000 0.511 191 T N 1.747 115.817 114.554 -0.807 0.000 2.903 191 T HA 0.269 4.620 4.350 0.001 0.000 0.314 191 T C -0.551 173.946 174.700 -0.339 0.000 1.078 191 T CA -0.076 61.491 62.100 -0.888 0.000 1.114 191 T CB 0.164 68.862 68.868 -0.282 0.000 0.987 191 T HN 0.406 nan 8.240 nan 0.000 0.548 192 F N 0.892 120.610 119.950 -0.386 0.000 2.643 192 F HA 0.873 5.401 4.527 0.001 0.000 0.314 192 F C -0.778 174.798 175.800 -0.372 0.000 1.096 192 F CA -1.336 56.443 58.000 -0.369 0.000 0.953 192 F CB 1.147 39.889 39.000 -0.430 0.000 1.345 192 F HN 0.752 nan 8.300 nan 0.000 0.468 193 A N 1.333 123.942 122.820 -0.351 0.000 2.572 193 A HA 0.772 5.092 4.320 0.001 0.000 0.295 193 A C -2.047 175.214 177.584 -0.538 0.000 1.072 193 A CA -0.746 51.029 52.037 -0.436 0.000 0.691 193 A CB 0.954 19.795 19.000 -0.264 0.000 1.291 193 A HN 0.700 nan 8.150 nan 0.000 0.404 194 F N 1.133 120.872 119.950 -0.351 0.000 2.397 194 F HA 0.306 4.833 4.527 0.001 0.000 0.331 194 F C 1.564 177.008 175.800 -0.592 0.000 1.090 194 F CA 0.010 57.589 58.000 -0.702 0.000 1.065 194 F CB 1.357 39.361 39.000 -1.660 0.000 1.184 194 F HN 0.807 nan 8.300 nan 0.000 0.499 195 D N 0.734 121.014 120.400 -0.200 0.000 2.182 195 D HA -0.278 4.363 4.640 0.001 0.000 0.201 195 D C 1.561 177.884 176.300 0.038 0.000 0.986 195 D CA 1.265 55.220 54.000 -0.076 0.000 0.847 195 D CB -0.977 39.855 40.800 0.054 0.000 0.942 195 D HN 0.713 nan 8.370 nan 0.000 0.467 196 W N 1.678 123.086 121.300 0.180 0.000 2.825 196 W HA 0.166 4.826 4.660 0.001 0.000 0.243 196 W C 1.132 177.729 176.519 0.130 0.000 1.293 196 W CA 0.497 57.921 57.345 0.131 0.000 1.403 196 W CB -0.703 28.821 29.460 0.108 0.000 1.134 196 W HN 0.237 nan 8.180 nan 0.000 0.666 197 E N 0.038 120.283 120.200 0.075 0.000 2.489 197 E HA 0.102 4.453 4.350 0.001 0.000 0.204 197 E C 1.727 178.386 176.600 0.098 0.000 1.006 197 E CA -0.011 56.488 56.400 0.165 0.000 0.936 197 E CB -0.570 29.218 29.700 0.147 0.000 1.002 197 E HN 0.376 nan 8.360 nan 0.000 0.488 198 I N 2.257 122.842 120.570 0.024 0.000 2.226 198 I HA -0.274 3.897 4.170 0.001 0.000 0.245 198 I C 2.724 178.845 176.117 0.007 0.000 1.100 198 I CA 1.622 62.911 61.300 -0.019 0.000 1.374 198 I CB -0.285 37.680 38.000 -0.059 0.000 1.057 198 I HN 0.232 nan 8.210 nan 0.000 0.413 199 E N 0.780 121.014 120.200 0.057 0.000 2.070 199 E HA -0.358 3.992 4.350 0.001 0.000 0.197 199 E C 2.198 178.836 176.600 0.064 0.000 1.004 199 E CA 2.037 58.474 56.400 0.061 0.000 0.805 199 E CB -0.160 29.598 29.700 0.097 0.000 0.744 199 E HN 0.569 nan 8.360 nan 0.000 0.451 200 H N 0.380 119.465 119.070 0.026 0.000 2.321 200 H HA -0.069 4.487 4.556 0.001 0.000 0.300 200 H C 2.060 177.360 175.328 -0.046 0.000 1.087 200 H CA 2.181 58.241 56.048 0.020 0.000 1.319 200 H CB -0.282 29.520 29.762 0.067 0.000 1.379 200 H HN 0.197 nan 8.280 nan 0.000 0.501 201 I N 0.346 120.768 120.570 -0.247 0.000 2.208 201 I HA -0.269 3.902 4.170 0.001 0.000 0.245 201 I C 2.221 178.179 176.117 -0.263 0.000 1.097 201 I CA 1.272 62.332 61.300 -0.400 0.000 1.363 201 I CB -0.245 37.589 38.000 -0.277 0.000 1.051 201 I HN 0.245 nan 8.210 nan 0.000 0.413 202 K N 1.436 121.746 120.400 -0.150 0.000 2.097 202 K HA -0.171 4.149 4.320 0.001 0.000 0.205 202 K C 1.983 178.522 176.600 -0.102 0.000 1.050 202 K CA 1.314 57.542 56.287 -0.097 0.000 0.938 202 K CB -0.368 32.098 32.500 -0.057 0.000 0.718 202 K HN 0.507 nan 8.250 nan 0.000 0.442 203 K N 1.227 121.557 120.400 -0.117 0.000 2.148 203 K HA -0.059 4.261 4.320 0.001 0.000 0.204 203 K C 1.579 178.109 176.600 -0.117 0.000 1.050 203 K CA 1.419 57.653 56.287 -0.090 0.000 0.942 203 K CB -0.343 32.129 32.500 -0.047 0.000 0.724 203 K HN 0.023 nan 8.250 nan 0.000 0.446 204 V N -1.895 117.892 119.914 -0.211 0.000 3.602 204 V HA 0.355 4.476 4.120 0.001 0.000 0.289 204 V C 0.982 177.008 176.094 -0.113 0.000 1.265 204 V CA 0.144 62.344 62.300 -0.166 0.000 1.202 204 V CB -0.833 30.854 31.823 -0.226 0.000 1.012 204 V HN 0.521 nan 8.190 nan 0.000 0.431 205 G N 0.086 108.828 108.800 -0.097 0.000 2.143 205 G HA2 -0.226 3.734 3.960 0.001 0.000 0.248 205 G HA3 -0.226 3.734 3.960 0.001 0.000 0.248 205 G C -0.152 174.715 174.900 -0.056 0.000 0.991 205 G CA 0.674 45.737 45.100 -0.063 0.000 0.689 205 G HN 0.592 nan 8.290 nan 0.000 0.522 206 L N -1.511 119.662 121.223 -0.084 0.000 2.391 206 L HA 0.745 5.086 4.340 0.001 0.000 0.266 206 L C 1.898 178.806 176.870 0.062 0.000 1.035 206 L CA -0.515 54.303 54.840 -0.037 0.000 0.877 206 L CB 0.903 42.835 42.059 -0.212 0.000 1.504 206 L HN 0.887 nan 8.230 nan 0.000 0.503 207 G N -0.032 108.957 108.800 0.316 0.000 2.233 207 G HA2 -0.319 3.641 3.960 0.001 0.000 0.270 207 G HA3 -0.319 3.641 3.960 0.001 0.000 0.270 207 G C 0.841 175.748 174.900 0.011 0.000 1.011 207 G CA 0.951 46.118 45.100 0.112 0.000 0.762 207 G HN 0.701 nan 8.290 nan 0.000 0.511 208 K N -0.476 119.942 120.400 0.028 0.000 2.283 208 K HA 0.045 4.366 4.320 0.001 0.000 0.202 208 K C 2.363 178.955 176.600 -0.013 0.000 1.048 208 K CA 0.985 57.273 56.287 0.002 0.000 0.948 208 K CB 0.004 32.511 32.500 0.012 0.000 0.742 208 K HN 0.395 nan 8.250 nan 0.000 0.458 209 G N 0.788 109.572 108.800 -0.028 0.000 3.277 209 G HA2 0.105 4.066 3.960 0.001 0.000 0.243 209 G HA3 0.105 4.066 3.960 0.001 0.000 0.243 209 G C 0.389 175.253 174.900 -0.060 0.000 1.107 209 G CA -0.250 44.828 45.100 -0.036 0.000 0.771 209 G HN 0.231 nan 8.290 nan 0.000 0.544 210 G N 0.528 109.281 108.800 -0.079 0.000 2.441 210 G HA2 0.452 4.412 3.960 0.001 0.000 0.243 210 G HA3 0.452 4.412 3.960 0.001 0.000 0.243 210 G C 0.140 174.995 174.900 -0.075 0.000 1.281 210 G CA 0.812 45.855 45.100 -0.095 0.000 0.854 210 G HN 0.951 nan 8.290 nan 0.000 0.560 211 S N 0.760 116.415 115.700 -0.075 0.000 2.643 211 S HA 0.319 4.789 4.470 0.001 0.000 0.270 211 S C 0.646 175.207 174.600 -0.066 0.000 1.166 211 S CA -0.890 57.272 58.200 -0.063 0.000 0.815 211 S CB 0.755 63.928 63.200 -0.045 0.000 1.139 211 S HN 0.370 nan 8.310 nan 0.000 0.472 212 L N 0.733 121.924 121.223 -0.054 0.000 2.551 212 L HA 0.111 4.451 4.340 0.001 0.000 0.228 212 L C 2.021 178.864 176.870 -0.045 0.000 1.153 212 L CA 0.729 55.542 54.840 -0.045 0.000 0.851 212 L CB -0.524 41.521 42.059 -0.024 0.000 0.959 212 L HN 0.696 nan 8.230 nan 0.000 0.451 213 K N 0.548 120.922 120.400 -0.043 0.000 2.314 213 K HA -0.017 4.303 4.320 0.001 0.000 0.198 213 K C 1.049 177.621 176.600 -0.047 0.000 1.045 213 K CA 0.979 57.243 56.287 -0.039 0.000 0.988 213 K CB 0.112 32.596 32.500 -0.027 0.000 0.783 213 K HN 0.411 nan 8.250 nan 0.000 0.484 214 N N -0.984 117.682 118.700 -0.056 0.000 2.143 214 N HA 0.014 4.755 4.740 0.001 0.000 0.222 214 N C -0.680 174.780 175.510 -0.083 0.000 1.264 214 N CA -0.218 52.795 53.050 -0.062 0.000 0.897 214 N CB 0.971 39.426 38.487 -0.053 0.000 1.092 214 N HN -0.262 nan 8.380 nan 0.000 0.516 215 T N 0.894 115.394 114.554 -0.091 0.000 2.916 215 T HA 0.359 4.710 4.350 0.001 0.000 0.298 215 T C -1.378 173.265 174.700 -0.096 0.000 1.031 215 T CA -0.634 61.399 62.100 -0.111 0.000 0.993 215 T CB 2.107 70.899 68.868 -0.126 0.000 1.045 215 T HN 0.120 nan 8.240 nan 0.000 0.454 216 L N 4.555 125.721 121.223 -0.095 0.000 2.283 216 L HA 0.583 4.923 4.340 0.001 0.000 0.287 216 L C -0.836 175.992 176.870 -0.070 0.000 1.073 216 L CA -0.133 54.665 54.840 -0.070 0.000 0.822 216 L CB 0.226 42.240 42.059 -0.074 0.000 1.186 216 L HN 0.463 nan 8.230 nan 0.000 0.436 217 V N 6.974 126.868 119.914 -0.034 0.000 2.370 217 V HA 0.432 4.553 4.120 0.001 0.000 0.279 217 V C 0.179 176.361 176.094 0.146 0.000 1.029 217 V CA -0.512 61.767 62.300 -0.035 0.000 0.870 217 V CB 1.197 32.952 31.823 -0.114 0.000 0.984 217 V HN 0.620 nan 8.190 nan 0.000 0.451 218 L N 4.151 125.400 121.223 0.044 0.000 2.342 218 L HA 0.882 5.223 4.340 0.001 0.000 0.271 218 L C 0.712 177.782 176.870 0.333 0.000 1.008 218 L CA -0.396 54.557 54.840 0.189 0.000 0.818 218 L CB 1.888 43.931 42.059 -0.025 0.000 1.296 218 L HN 0.718 nan 8.230 nan 0.000 0.427 219 G N 0.007 109.072 108.800 0.441 0.000 2.820 219 G HA2 0.266 4.226 3.960 0.001 0.000 0.291 219 G HA3 0.266 4.226 3.960 0.001 0.000 0.291 219 G C 0.322 175.529 174.900 0.512 0.000 1.323 219 G CA -0.490 44.894 45.100 0.473 0.000 1.055 219 G HN 0.700 nan 8.290 nan 0.000 0.520 220 K N -0.660 120.063 120.400 0.539 0.000 2.113 220 K HA -0.138 4.183 4.320 0.001 0.000 0.208 220 K C 0.590 177.458 176.600 0.447 0.000 1.047 220 K CA 2.090 58.660 56.287 0.471 0.000 0.928 220 K CB 0.101 32.783 32.500 0.303 0.000 0.716 220 K HN 0.618 nan 8.250 nan 0.000 0.446 221 D N -0.919 119.725 120.400 0.407 0.000 2.651 221 D HA 0.044 4.684 4.640 0.001 0.000 0.280 221 D C -0.830 175.516 176.300 0.077 0.000 1.496 221 D CA -0.420 53.791 54.000 0.353 0.000 0.792 221 D CB 0.089 40.982 40.800 0.156 0.000 1.144 221 D HN 0.266 nan 8.370 nan 0.000 0.470 222 K N -0.930 119.566 120.400 0.160 0.000 2.512 222 K HA 0.667 4.988 4.320 0.001 0.000 0.263 222 K C -1.350 175.241 176.600 -0.015 0.000 0.966 222 K CA -1.023 55.194 56.287 -0.117 0.000 0.851 222 K CB 2.471 34.804 32.500 -0.277 0.000 1.395 222 K HN -0.159 nan 8.250 nan 0.000 0.440 223 V N 2.880 122.703 119.914 -0.152 0.000 2.350 223 V HA 0.169 4.289 4.120 0.001 0.000 0.285 223 V C -0.083 175.949 176.094 -0.105 0.000 1.014 223 V CA -0.612 61.671 62.300 -0.028 0.000 0.831 223 V CB 0.473 32.276 31.823 -0.032 0.000 1.000 223 V HN 0.771 nan 8.190 nan 0.000 0.433 224 Y N 1.943 122.245 120.300 0.003 0.000 2.242 224 Y HA -0.065 4.485 4.550 0.001 0.000 0.291 224 Y C 1.391 177.273 175.900 -0.030 0.000 1.137 224 Y CA 0.596 58.689 58.100 -0.011 0.000 1.181 224 Y CB -0.167 38.287 38.460 -0.010 0.000 0.989 224 Y HN 0.591 nan 8.280 nan 0.000 0.527 225 N N 2.926 121.693 118.700 0.112 0.000 2.411 225 N HA -0.036 4.704 4.740 0.001 0.000 0.265 225 N C -1.702 173.804 175.510 -0.006 0.000 1.266 225 N CA -0.579 52.490 53.050 0.031 0.000 0.889 225 N CB 0.240 38.723 38.487 -0.007 0.000 1.069 225 N HN 0.126 nan 8.380 nan 0.000 0.476 226 P HA -0.205 nan 4.420 nan 0.000 0.220 226 P C 0.708 177.978 177.300 -0.049 0.000 1.148 226 P CA 1.182 64.264 63.100 -0.030 0.000 0.803 226 P CB 0.305 31.992 31.700 -0.022 0.000 0.782 227 E N 0.524 120.691 120.200 -0.055 0.000 2.482 227 E HA 0.036 4.387 4.350 0.001 0.000 0.196 227 E C 1.147 177.692 176.600 -0.092 0.000 1.047 227 E CA 0.893 57.248 56.400 -0.076 0.000 0.869 227 E CB -0.942 28.708 29.700 -0.084 0.000 0.836 227 E HN 0.202 nan 8.360 nan 0.000 0.520 228 G N 1.270 110.021 108.800 -0.081 0.000 2.645 228 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 228 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 228 G C -0.369 174.468 174.900 -0.105 0.000 1.322 228 G CA 0.029 45.075 45.100 -0.090 0.000 0.898 228 G HN 0.244 nan 8.290 nan 0.000 0.573 229 L N 0.468 121.626 121.223 -0.109 0.000 2.350 229 L HA 0.425 4.766 4.340 0.001 0.000 0.275 229 L C 2.025 178.769 176.870 -0.211 0.000 1.099 229 L CA -0.679 54.084 54.840 -0.130 0.000 0.808 229 L CB 1.294 43.304 42.059 -0.081 0.000 1.149 229 L HN 0.707 nan 8.230 nan 0.000 0.442 230 R N 1.674 121.986 120.500 -0.313 0.000 2.148 230 R HA 0.031 4.371 4.340 0.001 0.000 0.223 230 R C -0.712 175.052 176.300 -0.893 0.000 1.088 230 R CA 1.029 56.752 56.100 -0.629 0.000 0.985 230 R CB 0.073 29.908 30.300 -0.776 0.000 0.880 230 R HN 0.441 nan 8.270 nan 0.000 0.451 231 Y N -0.830 119.395 120.300 -0.124 0.000 2.544 231 Y HA 0.063 4.614 4.550 0.001 0.000 0.342 231 Y C 0.828 176.678 175.900 -0.084 0.000 1.062 231 Y CA -1.246 56.794 58.100 -0.101 0.000 1.023 231 Y CB 1.074 39.457 38.460 -0.129 0.000 1.308 231 Y HN -0.153 nan 8.280 nan 0.000 0.457 232 E N 0.916 121.180 120.200 0.107 0.000 2.267 232 E HA -0.206 4.144 4.350 0.001 0.000 0.197 232 E C -0.134 176.498 176.600 0.054 0.000 0.998 232 E CA 1.866 58.307 56.400 0.069 0.000 0.830 232 E CB -0.256 29.490 29.700 0.077 0.000 0.751 232 E HN 0.797 nan 8.360 nan 0.000 0.491 233 N N 0.516 119.251 118.700 0.058 0.000 2.401 233 N HA 0.026 4.766 4.740 0.001 0.000 0.264 233 N C 0.996 176.450 175.510 -0.093 0.000 1.238 233 N CA 0.129 53.180 53.050 0.001 0.000 0.889 233 N CB 0.450 38.983 38.487 0.077 0.000 1.196 233 N HN 0.276 nan 8.380 nan 0.000 0.511 234 E N 1.031 121.201 120.200 -0.050 0.000 2.097 234 E HA -0.131 4.219 4.350 0.001 0.000 0.196 234 E C -0.899 175.593 176.600 -0.179 0.000 1.000 234 E CA 1.363 57.739 56.400 -0.041 0.000 0.804 234 E CB -0.475 29.235 29.700 0.016 0.000 0.740 234 E HN 0.272 nan 8.360 nan 0.000 0.454 235 P HA -0.178 nan 4.420 nan 0.000 0.215 235 P C 1.644 178.829 177.300 -0.191 0.000 1.153 235 P CA 2.119 64.797 63.100 -0.704 0.000 0.853 235 P CB -0.135 30.685 31.700 -1.465 0.000 0.788 236 V N -2.312 117.563 119.914 -0.065 0.000 2.548 236 V HA -0.110 4.011 4.120 0.001 0.000 0.249 236 V C 2.156 178.227 176.094 -0.039 0.000 1.055 236 V CA 1.332 63.691 62.300 0.099 0.000 1.065 236 V CB -1.319 30.715 31.823 0.352 0.000 0.681 236 V HN -0.021 nan 8.190 nan 0.000 0.462 237 R N -0.176 120.196 120.500 -0.214 0.000 2.092 237 R HA -0.140 4.200 4.340 0.001 0.000 0.231 237 R C 2.385 178.581 176.300 -0.175 0.000 1.119 237 R CA 1.894 57.740 56.100 -0.423 0.000 0.970 237 R CB -0.612 29.235 30.300 -0.754 0.000 0.864 237 R HN 0.700 nan 8.270 nan 0.000 0.440 238 H N 1.129 120.121 119.070 -0.131 0.000 2.389 238 H HA -0.010 4.546 4.556 0.001 0.000 0.299 238 H C 1.744 177.090 175.328 0.030 0.000 1.081 238 H CA 1.388 57.436 56.048 -0.001 0.000 1.345 238 H CB 0.287 30.107 29.762 0.097 0.000 1.393 238 H HN -0.134 nan 8.280 nan 0.000 0.520 239 K N -0.013 120.322 120.400 -0.108 0.000 2.097 239 K HA -0.062 4.258 4.320 0.001 0.000 0.206 239 K C 2.248 178.654 176.600 -0.322 0.000 1.049 239 K CA 0.934 56.970 56.287 -0.419 0.000 0.933 239 K CB -0.449 31.291 32.500 -1.268 0.000 0.717 239 K HN 0.233 nan 8.250 nan 0.000 0.442 240 V N 1.079 120.902 119.914 -0.152 0.000 2.358 240 V HA -0.220 3.901 4.120 0.001 0.000 0.246 240 V C 2.106 178.160 176.094 -0.068 0.000 1.047 240 V CA 1.509 63.817 62.300 0.014 0.000 1.035 240 V CB -0.549 31.382 31.823 0.180 0.000 0.658 240 V HN 0.127 nan 8.190 nan 0.000 0.452 241 F N 1.578 121.361 119.950 -0.278 0.000 2.126 241 F HA -0.203 4.325 4.527 0.001 0.000 0.299 241 F C 2.163 177.813 175.800 -0.249 0.000 1.096 241 F CA 2.016 59.822 58.000 -0.323 0.000 1.255 241 F CB -0.432 38.315 39.000 -0.422 0.000 0.997 241 F HN 0.221 nan 8.300 nan 0.000 0.479 242 D N 0.304 120.528 120.400 -0.293 0.000 2.097 242 D HA -0.176 4.465 4.640 0.001 0.000 0.195 242 D C 2.295 178.513 176.300 -0.136 0.000 0.989 242 D CA 1.405 55.293 54.000 -0.186 0.000 0.827 242 D CB -0.731 39.996 40.800 -0.122 0.000 0.966 242 D HN 0.323 nan 8.370 nan 0.000 0.456 243 L N 1.010 122.153 121.223 -0.135 0.000 2.042 243 L HA -0.104 4.236 4.340 0.001 0.000 0.210 243 L C 2.103 178.884 176.870 -0.149 0.000 1.076 243 L CA 1.339 56.118 54.840 -0.101 0.000 0.749 243 L CB -0.576 41.449 42.059 -0.055 0.000 0.893 243 L HN 0.022 nan 8.230 nan 0.000 0.432 244 I N -0.657 119.790 120.570 -0.205 0.000 2.361 244 I HA -0.203 3.968 4.170 0.001 0.000 0.251 244 I C 2.379 178.458 176.117 -0.063 0.000 1.133 244 I CA 1.149 62.325 61.300 -0.206 0.000 1.413 244 I CB -0.935 36.847 38.000 -0.364 0.000 1.073 244 I HN 0.435 nan 8.210 nan 0.000 0.424 245 G N 0.287 108.980 108.800 -0.178 0.000 2.394 245 G HA2 -0.201 3.759 3.960 0.001 0.000 0.215 245 G HA3 -0.201 3.759 3.960 0.001 0.000 0.215 245 G C 1.273 176.181 174.900 0.012 0.000 1.165 245 G CA 0.613 45.656 45.100 -0.095 0.000 0.784 245 G HN 0.260 nan 8.290 nan 0.000 0.535 246 D N 0.523 120.922 120.400 -0.002 0.000 2.178 246 D HA -0.030 4.610 4.640 0.001 0.000 0.202 246 D C 2.578 178.880 176.300 0.003 0.000 0.974 246 D CA 0.315 54.328 54.000 0.020 0.000 0.841 246 D CB -0.123 40.710 40.800 0.054 0.000 0.953 246 D HN 0.265 nan 8.370 nan 0.000 0.478 247 L N -0.050 121.160 121.223 -0.022 0.000 2.191 247 L HA -0.185 4.155 4.340 0.001 0.000 0.212 247 L C 2.213 179.079 176.870 -0.006 0.000 1.103 247 L CA 0.619 55.429 54.840 -0.050 0.000 0.769 247 L CB -0.298 41.694 42.059 -0.113 0.000 0.908 247 L HN 0.061 nan 8.230 nan 0.000 0.438 248 Y N 0.515 120.692 120.300 -0.205 0.000 2.574 248 Y HA -0.086 4.464 4.550 0.001 0.000 0.294 248 Y C 2.034 177.818 175.900 -0.194 0.000 1.142 248 Y CA 0.535 58.401 58.100 -0.390 0.000 1.314 248 Y CB -0.357 37.873 38.460 -0.383 0.000 0.991 248 Y HN 0.139 nan 8.280 nan 0.000 0.555 249 L N -0.647 120.572 121.223 -0.006 0.000 2.622 249 L HA -0.167 4.174 4.340 0.001 0.000 0.233 249 L C 1.869 178.753 176.870 0.022 0.000 1.156 249 L CA 0.386 55.221 54.840 -0.010 0.000 0.866 249 L CB -0.391 41.700 42.059 0.052 0.000 0.980 249 L HN 0.170 nan 8.230 nan 0.000 0.448 250 L N -0.432 120.760 121.223 -0.050 0.000 2.465 250 L HA 0.003 4.343 4.340 0.001 0.000 0.224 250 L C 1.693 178.550 176.870 -0.021 0.000 1.145 250 L CA 0.906 55.670 54.840 -0.127 0.000 0.834 250 L CB -0.268 41.481 42.059 -0.515 0.000 0.944 250 L HN 0.507 nan 8.230 nan 0.000 0.451 251 G N -0.667 108.097 108.800 -0.060 0.000 2.218 251 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 251 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 251 G C 0.202 175.075 174.900 -0.045 0.000 0.994 251 G CA 0.080 45.135 45.100 -0.074 0.000 0.637 251 G HN 0.461 nan 8.290 nan 0.000 0.505 252 S N -1.304 114.458 115.700 0.104 0.000 2.587 252 S HA 0.696 5.166 4.470 0.001 0.000 0.269 252 S C -3.501 171.323 174.600 0.373 0.000 1.154 252 S CA -1.032 57.310 58.200 0.237 0.000 0.824 252 S CB 2.123 65.417 63.200 0.156 0.000 1.118 252 S HN 0.120 nan 8.310 nan 0.000 0.462 253 P HA 0.206 nan 4.420 nan 0.000 0.264 253 P C -0.922 176.705 177.300 0.544 0.000 1.183 253 P CA -0.091 63.203 63.100 0.322 0.000 0.763 253 P CB 0.292 32.168 31.700 0.293 0.000 0.807 254 V N 5.094 125.414 119.914 0.677 0.000 2.472 254 V HA 0.339 4.460 4.120 0.001 0.000 0.290 254 V C 0.276 176.656 176.094 0.476 0.000 1.037 254 V CA -0.344 62.306 62.300 0.582 0.000 0.908 254 V CB 1.524 33.656 31.823 0.515 0.000 0.985 254 V HN 0.357 nan 8.190 nan 0.000 0.454 255 K N 3.420 124.068 120.400 0.414 0.000 2.425 255 K HA 0.796 5.117 4.320 0.001 0.000 0.259 255 K C 0.002 176.758 176.600 0.261 0.000 0.978 255 K CA -0.169 56.265 56.287 0.245 0.000 0.883 255 K CB 1.622 34.163 32.500 0.069 0.000 1.110 255 K HN 1.033 nan 8.250 nan 0.000 0.436 256 G N 1.286 110.248 108.800 0.270 0.000 2.368 256 G HA2 0.226 4.186 3.960 0.001 0.000 0.293 256 G HA3 0.226 4.186 3.960 0.001 0.000 0.293 256 G C -1.716 173.198 174.900 0.024 0.000 1.467 256 G CA -0.787 44.350 45.100 0.061 0.000 0.804 256 G HN 0.267 nan 8.290 nan 0.000 0.535 257 K N 0.340 120.594 120.400 -0.243 0.000 2.307 257 K HA 0.697 5.018 4.320 0.001 0.000 0.263 257 K C -1.352 175.088 176.600 -0.267 0.000 0.973 257 K CA -0.633 55.607 56.287 -0.077 0.000 0.846 257 K CB 0.724 33.197 32.500 -0.044 0.000 1.100 257 K HN 0.238 nan 8.250 nan 0.000 0.438 258 F N 3.290 123.328 119.950 0.147 0.000 2.508 258 F HA 0.361 4.888 4.527 0.001 0.000 0.325 258 F C -0.707 175.219 175.800 0.210 0.000 1.090 258 F CA -0.927 57.170 58.000 0.162 0.000 0.945 258 F CB 1.325 40.410 39.000 0.143 0.000 1.156 258 F HN 0.394 nan 8.300 nan 0.000 0.463 259 Y N 1.742 122.187 120.300 0.241 0.000 2.329 259 Y HA 0.553 5.104 4.550 0.001 0.000 0.328 259 Y C -0.916 175.074 175.900 0.151 0.000 0.992 259 Y CA -0.757 57.441 58.100 0.164 0.000 1.151 259 Y CB 1.611 40.125 38.460 0.089 0.000 1.150 259 Y HN 0.526 nan 8.280 nan 0.000 0.450 260 S N 7.288 122.667 115.700 -0.534 0.000 2.498 260 S HA 0.510 4.980 4.470 0.001 0.000 0.317 260 S C -1.622 172.454 174.600 -0.873 0.000 1.090 260 S CA -0.458 57.456 58.200 -0.477 0.000 1.089 260 S CB 0.188 63.312 63.200 -0.127 0.000 0.997 260 S HN 0.555 nan 8.310 nan 0.000 0.470 261 F N 6.141 125.654 119.950 -0.728 0.000 2.332 261 F HA 0.537 5.065 4.527 0.001 0.000 0.368 261 F C 0.905 176.457 175.800 -0.413 0.000 1.110 261 F CA -0.616 57.036 58.000 -0.580 0.000 1.087 261 F CB 0.196 39.067 39.000 -0.216 0.000 1.235 261 F HN 0.906 nan 8.300 nan 0.000 0.470 262 R N 2.476 122.331 120.500 -1.075 0.000 3.875 262 R HA -0.190 4.151 4.340 0.001 0.000 0.321 262 R C 0.655 176.820 176.300 -0.226 0.000 1.196 262 R CA 0.558 56.258 56.100 -0.667 0.000 0.868 262 R CB -2.081 27.719 30.300 -0.834 0.000 1.333 262 R HN 0.833 nan 8.270 nan 0.000 0.522 263 G N -0.195 108.523 108.800 -0.137 0.000 2.634 263 G HA2 0.519 4.479 3.960 0.001 0.000 0.255 263 G HA3 0.519 4.479 3.960 0.001 0.000 0.255 263 G C 0.416 175.397 174.900 0.135 0.000 1.205 263 G CA 0.287 45.417 45.100 0.051 0.000 0.884 263 G HN 0.296 nan 8.290 nan 0.000 0.549 264 G N -2.110 106.708 108.800 0.029 0.000 2.727 264 G HA2 0.442 4.403 3.960 0.001 0.000 0.289 264 G HA3 0.442 4.403 3.960 0.001 0.000 0.289 264 G C 0.437 175.281 174.900 -0.093 0.000 1.418 264 G CA -0.413 44.640 45.100 -0.078 0.000 0.818 264 G HN 0.479 nan 8.290 nan 0.000 0.486 265 H N 0.124 119.191 119.070 -0.004 0.000 2.353 265 H HA -0.104 4.453 4.556 0.001 0.000 0.298 265 H C 2.831 178.148 175.328 -0.019 0.000 1.103 265 H CA 1.963 57.996 56.048 -0.025 0.000 1.293 265 H CB -0.299 29.428 29.762 -0.058 0.000 1.372 265 H HN 0.324 nan 8.280 nan 0.000 0.501 266 S N 0.595 116.350 115.700 0.091 0.000 2.356 266 S HA -0.118 4.353 4.470 0.001 0.000 0.223 266 S C 2.289 176.916 174.600 0.044 0.000 1.032 266 S CA 0.966 59.199 58.200 0.055 0.000 1.005 266 S CB -0.377 62.843 63.200 0.033 0.000 0.867 266 S HN 0.152 nan 8.310 nan 0.000 0.449 267 L N 2.481 123.726 121.223 0.037 0.000 2.141 267 L HA 0.014 4.355 4.340 0.001 0.000 0.209 267 L C 1.618 178.514 176.870 0.043 0.000 1.094 267 L CA 1.441 56.303 54.840 0.037 0.000 0.763 267 L CB -0.830 41.249 42.059 0.034 0.000 0.908 267 L HN 0.124 nan 8.230 nan 0.000 0.437 268 N N -0.639 118.088 118.700 0.045 0.000 2.084 268 N HA -0.150 4.591 4.740 0.001 0.000 0.190 268 N C 1.881 177.411 175.510 0.032 0.000 1.030 268 N CA 1.753 54.827 53.050 0.041 0.000 0.849 268 N CB -0.614 37.899 38.487 0.044 0.000 1.012 268 N HN 0.240 nan 8.380 nan 0.000 0.423 269 V N 1.496 121.435 119.914 0.040 0.000 2.427 269 V HA -0.177 3.944 4.120 0.001 0.000 0.248 269 V C 2.405 178.501 176.094 0.003 0.000 1.051 269 V CA 1.328 63.643 62.300 0.025 0.000 1.048 269 V CB -0.451 31.396 31.823 0.039 0.000 0.666 269 V HN 0.349 nan 8.190 nan 0.000 0.456 270 K N -0.046 120.363 120.400 0.016 0.000 2.063 270 K HA -0.231 4.090 4.320 0.001 0.000 0.208 270 K C 2.165 178.766 176.600 0.003 0.000 1.048 270 K CA 1.810 58.102 56.287 0.009 0.000 0.928 270 K CB -0.230 32.284 32.500 0.023 0.000 0.713 270 K HN 0.363 nan 8.250 nan 0.000 0.442 271 L N 0.864 122.101 121.223 0.023 0.000 2.017 271 L HA -0.136 4.205 4.340 0.001 0.000 0.208 271 L C 2.015 178.889 176.870 0.006 0.000 1.073 271 L CA 1.425 56.292 54.840 0.046 0.000 0.745 271 L CB -0.518 41.599 42.059 0.097 0.000 0.894 271 L HN -0.008 nan 8.230 nan 0.000 0.432 272 V N 0.092 119.984 119.914 -0.037 0.000 2.282 272 V HA -0.360 3.760 4.120 0.001 0.000 0.249 272 V C 2.653 178.590 176.094 -0.262 0.000 1.057 272 V CA 2.346 64.568 62.300 -0.130 0.000 1.032 272 V CB -0.707 31.050 31.823 -0.111 0.000 0.645 272 V HN 0.495 nan 8.190 nan 0.000 0.447 273 K N -0.547 119.699 120.400 -0.256 0.000 2.097 273 K HA -0.187 4.134 4.320 0.001 0.000 0.206 273 K C 2.156 178.648 176.600 -0.180 0.000 1.049 273 K CA 1.554 57.635 56.287 -0.343 0.000 0.933 273 K CB -0.165 32.228 32.500 -0.178 0.000 0.717 273 K HN 0.558 nan 8.250 nan 0.000 0.442 274 E N 0.740 120.893 120.200 -0.077 0.000 2.107 274 E HA -0.107 4.244 4.350 0.001 0.000 0.191 274 E C 2.041 178.654 176.600 0.022 0.000 0.982 274 E CA 0.640 57.032 56.400 -0.014 0.000 0.809 274 E CB 0.039 29.749 29.700 0.016 0.000 0.756 274 E HN 0.218 nan 8.360 nan 0.000 0.459 275 L N 0.488 121.731 121.223 0.033 0.000 2.083 275 L HA -0.175 4.166 4.340 0.001 0.000 0.209 275 L C 2.538 179.535 176.870 0.212 0.000 1.083 275 L CA 0.979 55.906 54.840 0.145 0.000 0.752 275 L CB -0.363 41.788 42.059 0.154 0.000 0.899 275 L HN 0.145 nan 8.230 nan 0.000 0.433 276 A N -0.001 122.839 122.820 0.033 0.000 1.898 276 A HA -0.206 4.115 4.320 0.001 0.000 0.216 276 A C 2.298 179.952 177.584 0.117 0.000 1.181 276 A CA 1.528 53.621 52.037 0.094 0.000 0.620 276 A CB -0.295 18.611 19.000 -0.156 0.000 0.819 276 A HN 0.292 nan 8.150 nan 0.000 0.442 277 K N 0.101 120.526 120.400 0.042 0.000 2.032 277 K HA -0.138 4.182 4.320 0.001 0.000 0.209 277 K C 1.507 178.149 176.600 0.070 0.000 1.048 277 K CA 1.694 58.011 56.287 0.050 0.000 0.927 277 K CB -0.204 32.310 32.500 0.024 0.000 0.712 277 K HN 0.379 nan 8.250 nan 0.000 0.441 278 K N 1.690 122.138 120.400 0.081 0.000 2.616 278 K HA -0.113 4.207 4.320 0.001 0.000 0.192 278 K C -0.012 176.637 176.600 0.083 0.000 1.031 278 K CA 0.530 56.862 56.287 0.075 0.000 1.004 278 K CB -0.291 32.256 32.500 0.078 0.000 0.810 278 K HN 0.296 nan 8.250 nan 0.000 0.497 279 Q N -0.240 119.627 119.800 0.113 0.000 2.378 279 Q HA -0.280 4.061 4.340 0.001 0.000 0.296 279 Q C -0.322 175.696 176.000 0.030 0.000 1.209 279 Q CA 1.058 56.923 55.803 0.103 0.000 0.910 279 Q CB -1.577 27.196 28.738 0.059 0.000 1.240 279 Q HN 0.287 nan 8.270 nan 0.000 0.499 280 K N 0.000 120.440 120.400 0.066 0.000 2.780 280 K HA 0.000 4.321 4.320 0.001 0.000 0.191 280 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 280 K CB 0.000 32.557 32.500 0.095 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543