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 3ak1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY LLP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 0.509 120.428 119.914 0.008 0.000 3.484 2 V HA 0.360 4.476 4.120 -0.007 0.000 0.252 2 V C 0.867 176.962 176.094 0.002 0.000 1.282 2 V CA 0.948 63.246 62.300 -0.004 0.000 1.104 2 V CB 0.500 32.316 31.823 -0.013 0.000 0.868 2 V HN 1.083 nan 8.190 nan 0.000 0.457 3 S N 0.091 115.813 115.700 0.037 0.000 4.128 3 S HA -0.183 4.283 4.470 -0.007 0.000 0.626 3 S C -0.377 174.309 174.600 0.144 0.000 1.907 3 S CA 0.825 59.086 58.200 0.102 0.000 4.187 3 S CB -0.990 62.285 63.200 0.125 0.000 0.208 3 S HN 0.984 nan 8.310 nan 0.000 0.519 4 F N 1.981 121.915 119.950 -0.027 0.000 2.551 4 F HA 0.846 5.369 4.527 -0.008 0.000 0.316 4 F C -0.656 175.105 175.800 -0.064 0.000 1.089 4 F CA -1.076 56.897 58.000 -0.045 0.000 0.915 4 F CB 1.260 40.233 39.000 -0.044 0.000 1.186 4 F HN 0.288 nan 8.300 nan 0.000 0.456 5 K N 3.448 123.797 120.400 -0.085 0.000 2.322 5 K HA 0.334 4.650 4.320 -0.007 0.000 0.283 5 K C -0.333 176.143 176.600 -0.207 0.000 1.042 5 K CA -0.508 55.663 56.287 -0.194 0.000 0.958 5 K CB 0.754 33.200 32.500 -0.090 0.000 0.984 5 K HN 0.598 nan 8.250 nan 0.000 0.473 6 R N 1.854 122.180 120.500 -0.291 0.000 2.582 6 R HA 0.172 4.508 4.340 -0.007 0.000 0.271 6 R C -0.705 175.493 176.300 -0.170 0.000 1.078 6 R CA -0.013 56.003 56.100 -0.140 0.000 1.127 6 R CB 0.299 30.533 30.300 -0.110 0.000 1.038 6 R HN 0.431 nan 8.270 nan 0.000 0.500 7 Y N 0.439 120.864 120.300 0.207 0.000 2.307 7 Y HA 0.280 4.825 4.550 -0.008 0.000 0.324 7 Y C 0.460 176.358 175.900 -0.004 0.000 1.238 7 Y CA -0.051 58.116 58.100 0.111 0.000 1.280 7 Y CB 1.058 39.530 38.460 0.020 0.000 1.248 7 Y HN 0.378 nan 8.280 nan 0.000 0.508 8 E N 1.509 121.796 120.200 0.145 0.000 2.293 8 E HA 0.311 4.657 4.350 -0.007 0.000 0.270 8 E C -1.689 174.911 176.600 0.000 0.000 0.879 8 E CA -1.274 55.152 56.400 0.044 0.000 0.756 8 E CB 2.481 32.220 29.700 0.065 0.000 1.208 8 E HN 0.378 nan 8.360 nan 0.000 0.428 9 L N 4.926 126.094 121.223 -0.093 0.000 2.369 9 L HA 0.259 4.594 4.340 -0.007 0.000 0.279 9 L C -2.211 174.647 176.870 -0.021 0.000 1.108 9 L CA -1.063 53.674 54.840 -0.173 0.000 0.852 9 L CB 0.067 41.946 42.059 -0.300 0.000 1.169 9 L HN 0.335 nan 8.230 nan 0.000 0.452 10 P HA 0.369 nan 4.420 nan 0.000 0.277 10 P C -2.814 174.562 177.300 0.127 0.000 1.240 10 P CA -1.440 61.736 63.100 0.127 0.000 0.798 10 P CB 0.106 31.927 31.700 0.203 0.000 0.979 11 P HA 0.212 nan 4.420 nan 0.000 0.276 11 P C -0.041 177.058 177.300 -0.335 0.000 1.252 11 P CA -0.294 62.741 63.100 -0.109 0.000 0.802 11 P CB 0.758 32.385 31.700 -0.121 0.000 1.035 12 L N 2.072 122.872 121.223 -0.705 0.000 2.452 12 L HA 0.131 4.467 4.340 -0.007 0.000 0.267 12 L C -1.151 175.290 176.870 -0.714 0.000 1.188 12 L CA -1.464 52.823 54.840 -0.923 0.000 0.821 12 L CB 0.004 41.304 42.059 -1.264 0.000 1.102 12 L HN 0.291 nan 8.230 nan 0.000 0.470 13 P HA 0.036 nan 4.420 nan 0.000 0.249 13 P C -1.345 175.738 177.300 -0.362 0.000 1.241 13 P CA 0.623 63.441 63.100 -0.470 0.000 0.781 13 P CB 0.047 31.592 31.700 -0.260 0.000 1.088 14 Y N -3.854 116.332 120.300 -0.189 0.000 2.713 14 Y HA 0.396 4.942 4.550 -0.007 0.000 0.335 14 Y C -0.480 175.272 175.900 -0.247 0.000 1.222 14 Y CA -2.201 55.801 58.100 -0.162 0.000 1.061 14 Y CB -0.158 38.240 38.460 -0.103 0.000 1.314 14 Y HN -0.334 nan 8.280 nan 0.000 0.453 15 N N -0.073 118.660 118.700 0.056 0.000 2.381 15 N HA 0.042 4.777 4.740 -0.007 0.000 0.241 15 N C -0.234 175.289 175.510 0.023 0.000 1.279 15 N CA -0.351 52.673 53.050 -0.044 0.000 0.896 15 N CB 0.564 39.065 38.487 0.024 0.000 1.118 15 N HN 0.598 nan 8.380 nan 0.000 0.438 16 Y N 0.401 120.731 120.300 0.050 0.000 2.333 16 Y HA -0.152 4.395 4.550 -0.004 0.000 0.290 16 Y C 1.888 177.845 175.900 0.094 0.000 1.144 16 Y CA 0.934 59.070 58.100 0.059 0.000 1.228 16 Y CB -0.302 38.175 38.460 0.028 0.000 0.985 16 Y HN 0.642 nan 8.280 nan 0.000 0.542 17 N N -0.411 118.414 118.700 0.208 0.000 2.280 17 N HA 0.118 4.853 4.740 -0.007 0.000 0.192 17 N C 1.327 176.889 175.510 0.086 0.000 1.109 17 N CA 0.731 53.864 53.050 0.138 0.000 0.855 17 N CB -0.428 38.120 38.487 0.102 0.000 0.974 17 N HN 0.157 nan 8.380 nan 0.000 0.482 18 A N 0.553 123.417 122.820 0.073 0.000 2.121 18 A HA 0.120 4.436 4.320 -0.007 0.000 0.218 18 A C 1.863 179.400 177.584 -0.079 0.000 1.154 18 A CA 0.532 52.561 52.037 -0.013 0.000 0.679 18 A CB -0.400 18.584 19.000 -0.026 0.000 0.795 18 A HN 0.323 nan 8.150 nan 0.000 0.458 19 L N -0.257 120.942 121.223 -0.039 0.000 2.607 19 L HA 0.144 4.480 4.340 -0.007 0.000 0.228 19 L C 0.084 177.025 176.870 0.117 0.000 1.123 19 L CA -0.276 54.569 54.840 0.007 0.000 0.890 19 L CB -0.196 41.875 42.059 0.019 0.000 1.103 19 L HN 0.350 nan 8.230 nan 0.000 0.468 20 E N 2.135 122.370 120.200 0.059 0.000 2.398 20 E HA 0.017 4.363 4.350 -0.007 0.000 0.263 20 E C -1.375 175.145 176.600 -0.133 0.000 1.046 20 E CA -1.266 55.131 56.400 -0.004 0.000 0.908 20 E CB 0.736 30.436 29.700 0.001 0.000 0.963 20 E HN 0.002 nan 8.360 nan 0.000 0.431 21 P HA -0.069 nan 4.420 nan 0.000 0.249 21 P C 0.341 177.515 177.300 -0.209 0.000 1.229 21 P CA 0.843 63.762 63.100 -0.303 0.000 0.788 21 P CB 0.142 31.619 31.700 -0.372 0.000 1.072 22 Y N 0.711 121.106 120.300 0.158 0.000 2.200 22 Y HA 0.044 4.589 4.550 -0.007 0.000 0.290 22 Y C 1.584 177.718 175.900 0.389 0.000 1.137 22 Y CA 0.509 58.766 58.100 0.260 0.000 1.163 22 Y CB -0.231 38.337 38.460 0.180 0.000 0.988 22 Y HN -0.180 nan 8.280 nan 0.000 0.518 23 I N 1.333 122.167 120.570 0.440 0.000 2.447 23 I HA 0.238 4.403 4.170 -0.007 0.000 0.287 23 I C -0.504 175.786 176.117 0.287 0.000 1.023 23 I CA -1.156 60.410 61.300 0.443 0.000 1.083 23 I CB 1.754 40.070 38.000 0.527 0.000 1.245 23 I HN -0.019 nan 8.210 nan 0.000 0.434 24 I N 1.712 122.421 120.570 0.231 0.000 2.779 24 I HA 0.202 4.368 4.170 -0.007 0.000 0.285 24 I C 1.283 177.507 176.117 0.178 0.000 1.134 24 I CA -0.177 61.213 61.300 0.150 0.000 1.398 24 I CB 0.771 38.823 38.000 0.088 0.000 1.404 24 I HN 0.788 nan 8.210 nan 0.000 0.587 25 E N 2.546 122.830 120.200 0.140 0.000 2.097 25 E HA -0.304 4.042 4.350 -0.007 0.000 0.196 25 E C 1.825 178.495 176.600 0.116 0.000 1.000 25 E CA 2.068 58.558 56.400 0.150 0.000 0.804 25 E CB 0.033 29.800 29.700 0.113 0.000 0.740 25 E HN 0.886 nan 8.360 nan 0.000 0.454 26 E N 0.214 120.466 120.200 0.087 0.000 2.077 26 E HA -0.201 4.145 4.350 -0.007 0.000 0.193 26 E C 2.180 178.845 176.600 0.108 0.000 0.989 26 E CA 1.246 57.682 56.400 0.060 0.000 0.800 26 E CB -0.098 29.633 29.700 0.051 0.000 0.746 26 E HN 0.370 nan 8.360 nan 0.000 0.452 27 I N 0.498 121.173 120.570 0.176 0.000 2.179 27 I HA -0.296 3.870 4.170 -0.007 0.000 0.242 27 I C 2.478 178.818 176.117 0.373 0.000 1.088 27 I CA 0.810 62.267 61.300 0.262 0.000 1.357 27 I CB -0.230 37.945 38.000 0.292 0.000 1.051 27 I HN 0.265 nan 8.210 nan 0.000 0.409 28 M N 0.283 120.109 119.600 0.377 0.000 2.108 28 M HA -0.228 4.248 4.480 -0.007 0.000 0.261 28 M C 2.218 178.703 176.300 0.307 0.000 1.066 28 M CA 1.754 57.320 55.300 0.445 0.000 1.107 28 M CB -1.177 31.691 32.600 0.445 0.000 1.356 28 M HN 0.182 nan 8.290 nan 0.000 0.406 29 K N 0.254 120.654 120.400 -0.000 0.000 2.001 29 K HA -0.076 4.239 4.320 -0.007 0.000 0.208 29 K C 2.117 178.679 176.600 -0.064 0.000 1.048 29 K CA 1.097 57.151 56.287 -0.388 0.000 0.932 29 K CB -0.228 31.973 32.500 -0.498 0.000 0.715 29 K HN 0.241 nan 8.250 nan 0.000 0.437 30 L N -0.353 120.904 121.223 0.057 0.000 2.017 30 L HA -0.239 4.096 4.340 -0.007 0.000 0.208 30 L C 2.551 179.590 176.870 0.281 0.000 1.073 30 L CA 1.529 56.434 54.840 0.107 0.000 0.745 30 L CB -0.561 41.579 42.059 0.135 0.000 0.894 30 L HN 0.386 nan 8.230 nan 0.000 0.432 31 H N -1.582 117.689 119.070 0.335 0.000 2.352 31 H HA -0.235 4.317 4.556 -0.007 0.000 0.299 31 H C 2.420 178.071 175.328 0.539 0.000 1.097 31 H CA 1.765 58.109 56.048 0.494 0.000 1.311 31 H CB 0.212 30.402 29.762 0.713 0.000 1.377 31 H HN 0.383 nan 8.280 nan 0.000 0.504 32 H N 0.066 119.385 119.070 0.415 0.000 2.317 32 H HA -0.044 4.508 4.556 -0.005 0.000 0.304 32 H C 1.946 177.341 175.328 0.111 0.000 1.067 32 H CA 1.210 57.398 56.048 0.233 0.000 1.352 32 H CB 0.383 30.132 29.762 -0.021 0.000 1.398 32 H HN 0.493 nan 8.280 nan 0.000 0.510 33 Q N -0.250 119.530 119.800 -0.034 0.000 2.245 33 Q HA -0.039 4.296 4.340 -0.007 0.000 0.201 33 Q C 1.919 177.801 176.000 -0.197 0.000 0.955 33 Q CA 0.588 56.281 55.803 -0.183 0.000 0.870 33 Q CB 0.558 29.224 28.738 -0.119 0.000 0.945 33 Q HN 0.276 nan 8.270 nan 0.000 0.461 34 K N -0.477 119.809 120.400 -0.189 0.000 2.214 34 K HA 0.079 4.395 4.320 -0.007 0.000 0.210 34 K C 1.940 178.271 176.600 -0.450 0.000 1.036 34 K CA 0.705 56.791 56.287 -0.335 0.000 0.958 34 K CB -0.376 31.865 32.500 -0.432 0.000 0.973 34 K HN 0.227 nan 8.250 nan 0.000 0.466 35 H N 0.376 119.272 119.070 -0.290 0.000 2.276 35 H HA -0.094 4.459 4.556 -0.005 0.000 0.301 35 H C 2.248 177.076 175.328 -0.833 0.000 1.073 35 H CA 1.707 57.413 56.048 -0.570 0.000 1.311 35 H CB -0.458 28.948 29.762 -0.593 0.000 1.379 35 H HN 0.437 nan 8.280 nan 0.000 0.494 36 H N 0.634 119.474 119.070 -0.383 0.000 2.319 36 H HA -0.170 4.381 4.556 -0.008 0.000 0.299 36 H C 2.403 177.545 175.328 -0.310 0.000 1.092 36 H CA 1.170 57.021 56.048 -0.328 0.000 1.302 36 H CB 0.234 30.029 29.762 0.055 0.000 1.373 36 H HN 0.188 nan 8.280 nan 0.000 0.497 37 N N -0.299 118.251 118.700 -0.249 0.000 2.094 37 N HA -0.152 4.584 4.740 -0.007 0.000 0.191 37 N C 1.778 177.150 175.510 -0.230 0.000 1.023 37 N CA 2.229 55.114 53.050 -0.276 0.000 0.857 37 N CB -0.400 37.925 38.487 -0.269 0.000 1.013 37 N HN 0.264 nan 8.380 nan 0.000 0.426 38 T N -0.397 113.964 114.554 -0.320 0.000 2.720 38 T HA -0.146 4.200 4.350 -0.007 0.000 0.268 38 T C 1.215 175.858 174.700 -0.095 0.000 1.037 38 T CA 1.472 63.424 62.100 -0.247 0.000 1.144 38 T CB -0.467 68.209 68.868 -0.321 0.000 0.864 38 T HN 0.298 nan 8.240 nan 0.000 0.444 39 Y N 0.987 121.292 120.300 0.008 0.000 2.200 39 Y HA -0.019 4.527 4.550 -0.006 0.000 0.290 39 Y C 2.586 178.454 175.900 -0.054 0.000 1.137 39 Y CA -0.551 57.540 58.100 -0.016 0.000 1.163 39 Y CB -1.446 36.946 38.460 -0.113 0.000 0.988 39 Y HN 0.022 nan 8.280 nan 0.000 0.518 40 V N 0.615 120.538 119.914 0.015 0.000 2.255 40 V HA -0.323 3.793 4.120 -0.007 0.000 0.247 40 V C 2.269 178.377 176.094 0.023 0.000 1.051 40 V CA 2.128 64.353 62.300 -0.127 0.000 1.018 40 V CB -0.636 31.038 31.823 -0.249 0.000 0.641 40 V HN 0.360 nan 8.190 nan 0.000 0.445 41 K N 0.187 120.598 120.400 0.018 0.000 2.063 41 K HA -0.135 4.181 4.320 -0.007 0.000 0.208 41 K C 2.253 178.922 176.600 0.116 0.000 1.048 41 K CA 1.546 57.869 56.287 0.061 0.000 0.928 41 K CB -0.689 31.823 32.500 0.019 0.000 0.713 41 K HN 0.573 nan 8.250 nan 0.000 0.442 42 G N 1.205 110.086 108.800 0.135 0.000 2.408 42 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.217 42 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.217 42 G C 1.644 176.665 174.900 0.203 0.000 1.150 42 G CA 0.902 46.112 45.100 0.182 0.000 0.776 42 G HN 0.349 nan 8.290 nan 0.000 0.542 43 A N 1.371 124.307 122.820 0.194 0.000 1.877 43 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 43 A C 2.289 180.102 177.584 0.382 0.000 1.186 43 A CA 1.860 54.053 52.037 0.260 0.000 0.620 43 A CB -0.442 18.614 19.000 0.093 0.000 0.822 43 A HN 0.337 nan 8.150 nan 0.000 0.443 44 N N 0.482 119.398 118.700 0.360 0.000 2.188 44 N HA -0.087 4.649 4.740 -0.007 0.000 0.184 44 N C 1.866 177.491 175.510 0.192 0.000 1.018 44 N CA 1.491 54.748 53.050 0.344 0.000 0.858 44 N CB -0.593 38.115 38.487 0.368 0.000 0.989 44 N HN 0.469 nan 8.380 nan 0.000 0.426 45 A N 0.988 123.909 122.820 0.168 0.000 1.933 45 A HA 0.008 4.324 4.320 -0.007 0.000 0.218 45 A C 2.362 179.993 177.584 0.079 0.000 1.175 45 A CA 1.906 54.016 52.037 0.121 0.000 0.628 45 A CB -0.746 18.323 19.000 0.114 0.000 0.814 45 A HN 0.317 nan 8.150 nan 0.000 0.444 46 A N -0.321 122.560 122.820 0.102 0.000 1.898 46 A HA 0.005 4.321 4.320 -0.007 0.000 0.216 46 A C 2.139 179.684 177.584 -0.066 0.000 1.181 46 A CA 1.402 53.486 52.037 0.078 0.000 0.620 46 A CB -0.558 18.569 19.000 0.213 0.000 0.819 46 A HN 0.463 nan 8.150 nan 0.000 0.442 47 L N -0.909 120.181 121.223 -0.222 0.000 2.141 47 L HA -0.168 4.168 4.340 -0.007 0.000 0.209 47 L C 2.588 179.118 176.870 -0.566 0.000 1.094 47 L CA 1.607 56.051 54.840 -0.661 0.000 0.763 47 L CB -0.424 40.764 42.059 -1.452 0.000 0.908 47 L HN 0.581 nan 8.230 nan 0.000 0.437 48 E N 0.620 120.668 120.200 -0.253 0.000 2.106 48 E HA -0.228 4.118 4.350 -0.007 0.000 0.192 48 E C 2.101 178.729 176.600 0.046 0.000 0.984 48 E CA 1.111 57.555 56.400 0.074 0.000 0.806 48 E CB 0.201 30.003 29.700 0.169 0.000 0.750 48 E HN 0.381 nan 8.360 nan 0.000 0.458 49 K N 0.214 120.620 120.400 0.010 0.000 2.097 49 K HA -0.099 4.217 4.320 -0.007 0.000 0.205 49 K C 2.060 178.676 176.600 0.027 0.000 1.050 49 K CA 0.979 57.282 56.287 0.026 0.000 0.938 49 K CB 0.022 32.534 32.500 0.019 0.000 0.718 49 K HN 0.200 nan 8.250 nan 0.000 0.442 50 I N 1.635 122.187 120.570 -0.031 0.000 2.315 50 I HA -0.197 3.969 4.170 -0.007 0.000 0.248 50 I C 2.125 178.278 176.117 0.061 0.000 1.117 50 I CA 1.424 62.715 61.300 -0.016 0.000 1.404 50 I CB -0.827 37.104 38.000 -0.115 0.000 1.071 50 I HN 0.277 nan 8.210 nan 0.000 0.419 51 E N 1.231 121.460 120.200 0.048 0.000 2.023 51 E HA -0.240 4.106 4.350 -0.007 0.000 0.196 51 E C 2.161 178.815 176.600 0.091 0.000 1.003 51 E CA 1.405 57.864 56.400 0.099 0.000 0.809 51 E CB -0.020 29.782 29.700 0.169 0.000 0.755 51 E HN 0.468 nan 8.360 nan 0.000 0.449 52 K N -0.319 120.136 120.400 0.092 0.000 2.103 52 K HA -0.216 4.100 4.320 -0.007 0.000 0.207 52 K C 2.163 178.810 176.600 0.078 0.000 1.048 52 K CA 1.474 57.806 56.287 0.076 0.000 0.930 52 K CB -0.306 32.238 32.500 0.073 0.000 0.716 52 K HN 0.209 nan 8.250 nan 0.000 0.444 53 H N 1.020 120.096 119.070 0.010 0.000 2.321 53 H HA -0.033 4.518 4.556 -0.007 0.000 0.300 53 H C 1.766 177.097 175.328 0.004 0.000 1.087 53 H CA 1.507 57.557 56.048 0.004 0.000 1.319 53 H CB -0.101 29.658 29.762 -0.004 0.000 1.379 53 H HN 0.033 nan 8.280 nan 0.000 0.501 54 L N 0.086 121.311 121.223 0.004 0.000 2.201 54 L HA -0.104 4.232 4.340 -0.007 0.000 0.212 54 L C 2.054 178.885 176.870 -0.065 0.000 1.105 54 L CA 1.230 56.043 54.840 -0.046 0.000 0.775 54 L CB -0.193 41.888 42.059 0.036 0.000 0.913 54 L HN 0.267 nan 8.230 nan 0.000 0.440 55 K N -0.087 120.291 120.400 -0.037 0.000 2.459 55 K HA 0.109 4.424 4.320 -0.007 0.000 0.193 55 K C 1.281 177.850 176.600 -0.051 0.000 1.030 55 K CA 0.586 56.856 56.287 -0.028 0.000 1.026 55 K CB 0.193 32.694 32.500 0.001 0.000 0.809 55 K HN 0.371 nan 8.250 nan 0.000 0.504 56 G N 2.155 110.896 108.800 -0.099 0.000 2.148 56 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.254 56 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.254 56 G C 0.613 175.482 174.900 -0.052 0.000 0.981 56 G CA 0.720 45.760 45.100 -0.101 0.000 0.670 56 G HN 0.524 nan 8.290 nan 0.000 0.528 57 E N -0.596 119.587 120.200 -0.028 0.000 2.158 57 E HA 0.242 4.588 4.350 -0.007 0.000 0.191 57 E C 1.027 177.635 176.600 0.014 0.000 0.982 57 E CA 0.621 57.021 56.400 -0.000 0.000 0.823 57 E CB 0.053 29.761 29.700 0.014 0.000 0.766 57 E HN 0.672 nan 8.360 nan 0.000 0.468 58 I N 0.726 121.312 120.570 0.027 0.000 2.994 58 I HA 0.150 4.316 4.170 -0.007 0.000 0.306 58 I C -0.986 175.195 176.117 0.107 0.000 1.195 58 I CA -1.196 60.140 61.300 0.060 0.000 1.001 58 I CB 2.247 40.291 38.000 0.073 0.000 1.244 58 I HN -0.021 nan 8.210 nan 0.000 0.437 59 Q N 5.222 125.094 119.800 0.120 0.000 2.307 59 Q HA 0.617 4.952 4.340 -0.007 0.000 0.262 59 Q C -1.077 175.014 176.000 0.152 0.000 0.961 59 Q CA -0.676 55.244 55.803 0.195 0.000 0.882 59 Q CB 2.558 31.363 28.738 0.112 0.000 1.264 59 Q HN 0.576 nan 8.270 nan 0.000 0.446 60 I N -0.178 120.474 120.570 0.137 0.000 2.750 60 I HA 0.451 4.617 4.170 -0.007 0.000 0.308 60 I C -0.745 175.332 176.117 -0.066 0.000 1.016 60 I CA -0.763 60.529 61.300 -0.014 0.000 1.098 60 I CB 1.898 39.856 38.000 -0.069 0.000 1.279 60 I HN 0.742 nan 8.210 nan 0.000 0.454 61 D N 4.271 124.645 120.400 -0.042 0.000 2.342 61 D HA 0.121 4.757 4.640 -0.007 0.000 0.260 61 D C 1.093 177.348 176.300 -0.074 0.000 1.278 61 D CA -0.026 53.949 54.000 -0.042 0.000 0.910 61 D CB 1.042 41.833 40.800 -0.016 0.000 1.079 61 D HN 0.415 nan 8.370 nan 0.000 0.496 62 V N 5.486 125.335 119.914 -0.108 0.000 2.343 62 V HA -0.230 3.886 4.120 -0.007 0.000 0.247 62 V C 2.640 178.699 176.094 -0.059 0.000 1.051 62 V CA 2.005 64.227 62.300 -0.129 0.000 1.036 62 V CB -0.541 31.198 31.823 -0.140 0.000 0.654 62 V HN 0.604 nan 8.190 nan 0.000 0.451 63 R N 0.484 120.966 120.500 -0.031 0.000 2.083 63 R HA -0.205 4.131 4.340 -0.007 0.000 0.237 63 R C 2.283 178.589 176.300 0.011 0.000 1.137 63 R CA 1.989 58.087 56.100 -0.003 0.000 0.951 63 R CB -0.552 29.749 30.300 0.001 0.000 0.851 63 R HN 0.456 nan 8.270 nan 0.000 0.434 64 A N 0.278 123.100 122.820 0.004 0.000 1.877 64 A HA -0.105 4.211 4.320 -0.007 0.000 0.216 64 A C 2.296 179.901 177.584 0.034 0.000 1.186 64 A CA 1.751 53.798 52.037 0.017 0.000 0.620 64 A CB -0.542 18.463 19.000 0.008 0.000 0.822 64 A HN 0.259 nan 8.150 nan 0.000 0.443 65 V N -0.339 119.586 119.914 0.018 0.000 2.548 65 V HA -0.249 3.867 4.120 -0.007 0.000 0.249 65 V C 2.565 178.709 176.094 0.084 0.000 1.055 65 V CA 2.024 64.345 62.300 0.035 0.000 1.065 65 V CB -0.682 31.133 31.823 -0.014 0.000 0.681 65 V HN 0.555 nan 8.190 nan 0.000 0.462 66 M N -0.854 118.784 119.600 0.065 0.000 2.254 66 M HA -0.112 4.364 4.480 -0.007 0.000 0.265 66 M C 2.426 178.838 176.300 0.187 0.000 1.066 66 M CA 1.591 56.966 55.300 0.125 0.000 1.123 66 M CB -0.366 32.270 32.600 0.060 0.000 1.388 66 M HN 0.168 nan 8.290 nan 0.000 0.425 67 R N 0.423 121.001 120.500 0.129 0.000 2.091 67 R HA -0.152 4.184 4.340 -0.007 0.000 0.238 67 R C 1.676 178.085 176.300 0.180 0.000 1.136 67 R CA 1.489 57.669 56.100 0.134 0.000 0.959 67 R CB -0.361 29.989 30.300 0.083 0.000 0.856 67 R HN 0.349 nan 8.270 nan 0.000 0.437 68 D N 0.013 120.517 120.400 0.173 0.000 2.097 68 D HA -0.185 4.451 4.640 -0.007 0.000 0.195 68 D C 1.549 178.011 176.300 0.269 0.000 0.989 68 D CA 1.054 55.179 54.000 0.207 0.000 0.827 68 D CB -0.323 40.575 40.800 0.162 0.000 0.966 68 D HN 0.127 nan 8.370 nan 0.000 0.456 69 F N 1.273 121.299 119.950 0.126 0.000 2.102 69 F HA -0.238 4.285 4.527 -0.008 0.000 0.298 69 F C 2.556 178.452 175.800 0.161 0.000 1.105 69 F CA 1.784 59.858 58.000 0.123 0.000 1.239 69 F CB -0.249 38.784 39.000 0.055 0.000 0.991 69 F HN -0.116 nan 8.300 nan 0.000 0.474 70 S N 0.080 115.850 115.700 0.117 0.000 2.353 70 S HA -0.303 4.163 4.470 -0.007 0.000 0.222 70 S C 2.092 176.712 174.600 0.034 0.000 1.035 70 S CA 1.700 59.919 58.200 0.033 0.000 1.025 70 S CB -1.102 62.191 63.200 0.155 0.000 0.902 70 S HN 0.524 nan 8.310 nan 0.000 0.440 71 F N 2.883 122.844 119.950 0.019 0.000 2.069 71 F HA -0.068 4.455 4.527 -0.006 0.000 0.298 71 F C 2.260 178.069 175.800 0.015 0.000 1.113 71 F CA 2.119 60.158 58.000 0.066 0.000 1.214 71 F CB -0.590 38.480 39.000 0.116 0.000 0.978 71 F HN 0.282 nan 8.300 nan 0.000 0.474 72 N N -0.868 117.861 118.700 0.048 0.000 2.250 72 N HA -0.203 4.533 4.740 -0.007 0.000 0.181 72 N C 1.870 177.233 175.510 -0.246 0.000 1.017 72 N CA 1.323 54.341 53.050 -0.053 0.000 0.866 72 N CB -0.836 37.768 38.487 0.196 0.000 0.985 72 N HN 0.443 nan 8.380 nan 0.000 0.429 73 Y N 2.138 122.129 120.300 -0.514 0.000 2.128 73 Y HA -0.188 4.358 4.550 -0.008 0.000 0.284 73 Y C 2.408 178.024 175.900 -0.474 0.000 1.154 73 Y CA 1.832 59.539 58.100 -0.654 0.000 1.149 73 Y CB -0.370 37.388 38.460 -1.171 0.000 0.976 73 Y HN 0.051 nan 8.280 nan 0.000 0.505 74 A N 0.247 122.860 122.820 -0.345 0.000 1.902 74 A HA -0.121 4.195 4.320 -0.007 0.000 0.217 74 A C 2.495 179.678 177.584 -0.667 0.000 1.181 74 A CA 1.774 53.576 52.037 -0.392 0.000 0.623 74 A CB -1.781 17.099 19.000 -0.199 0.000 0.818 74 A HN 0.617 nan 8.150 nan 0.000 0.443 75 G N -1.066 107.174 108.800 -0.935 0.000 2.476 75 G HA2 -0.353 3.602 3.960 -0.007 0.000 0.218 75 G HA3 -0.353 3.602 3.960 -0.007 0.000 0.218 75 G C 1.545 176.080 174.900 -0.609 0.000 1.164 75 G CA 1.652 45.829 45.100 -1.539 0.000 0.768 75 G HN 0.739 nan 8.290 nan 0.000 0.560 76 H N 0.482 119.248 119.070 -0.507 0.000 2.293 76 H HA 0.070 4.623 4.556 -0.006 0.000 0.300 76 H C 2.370 177.476 175.328 -0.371 0.000 1.082 76 H CA 1.574 57.462 56.048 -0.267 0.000 1.308 76 H CB -0.459 29.124 29.762 -0.298 0.000 1.375 76 H HN 0.278 nan 8.280 nan 0.000 0.495 77 I N -0.522 119.565 120.570 -0.805 0.000 2.286 77 I HA -0.263 3.902 4.170 -0.007 0.000 0.248 77 I C 1.673 177.447 176.117 -0.572 0.000 1.115 77 I CA 1.112 61.972 61.300 -0.733 0.000 1.392 77 I CB -0.052 37.521 38.000 -0.712 0.000 1.065 77 I HN 0.284 nan 8.210 nan 0.000 0.418 78 M N -0.294 118.888 119.600 -0.696 0.000 2.117 78 M HA -0.238 4.238 4.480 -0.007 0.000 0.262 78 M C 2.260 178.068 176.300 -0.821 0.000 1.065 78 M CA 1.909 56.627 55.300 -0.969 0.000 1.114 78 M CB -1.798 29.811 32.600 -1.651 0.000 1.361 78 M HN 0.335 nan 8.290 nan 0.000 0.408 79 H N -0.053 118.632 119.070 -0.641 0.000 2.423 79 H HA -0.064 4.489 4.556 -0.006 0.000 0.297 79 H C 2.161 177.234 175.328 -0.425 0.000 1.075 79 H CA 2.210 57.885 56.048 -0.622 0.000 1.342 79 H CB -0.395 28.755 29.762 -1.020 0.000 1.395 79 H HN 0.515 nan 8.280 nan 0.000 0.530 80 T N -1.446 113.020 114.554 -0.146 0.000 2.881 80 T HA -0.116 4.230 4.350 -0.007 0.000 0.270 80 T C 1.953 176.654 174.700 0.002 0.000 1.068 80 T CA 1.319 63.441 62.100 0.037 0.000 1.131 80 T CB -0.302 68.511 68.868 -0.092 0.000 0.871 80 T HN 0.302 nan 8.240 nan 0.000 0.479 81 I N -0.701 119.807 120.570 -0.104 0.000 2.494 81 I HA 0.135 4.301 4.170 -0.007 0.000 0.250 81 I C 2.190 178.320 176.117 0.022 0.000 1.112 81 I CA 0.500 61.771 61.300 -0.049 0.000 1.438 81 I CB -0.432 37.507 38.000 -0.101 0.000 1.111 81 I HN 0.088 nan 8.210 nan 0.000 0.431 82 F N 1.547 121.359 119.950 -0.231 0.000 2.065 82 F HA -0.259 4.264 4.527 -0.007 0.000 0.298 82 F C 2.072 177.855 175.800 -0.027 0.000 1.112 82 F CA 1.574 59.467 58.000 -0.177 0.000 1.212 82 F CB -0.658 38.108 39.000 -0.389 0.000 0.975 82 F HN 0.029 nan 8.300 nan 0.000 0.476 83 W N 1.272 122.603 121.300 0.052 0.000 2.353 83 W HA -0.137 4.517 4.660 -0.010 0.000 0.319 83 W C -0.206 176.301 176.519 -0.021 0.000 1.207 83 W CA 0.922 58.230 57.345 -0.061 0.000 1.291 83 W CB -2.234 27.205 29.460 -0.034 0.000 1.159 83 W HN 0.022 nan 8.180 nan 0.000 0.478 84 P HA -0.121 nan 4.420 nan 0.000 0.230 84 P C 0.334 177.674 177.300 0.066 0.000 1.158 84 P CA 1.410 64.589 63.100 0.132 0.000 0.769 84 P CB -0.331 31.421 31.700 0.087 0.000 0.807 85 N N -0.974 117.741 118.700 0.025 0.000 2.519 85 N HA -0.015 4.721 4.740 -0.007 0.000 0.186 85 N C 0.827 176.243 175.510 -0.155 0.000 1.062 85 N CA 0.437 53.458 53.050 -0.048 0.000 0.910 85 N CB -0.162 38.346 38.487 0.035 0.000 0.958 85 N HN 0.249 nan 8.380 nan 0.000 0.445 86 M N -0.133 119.414 119.600 -0.089 0.000 2.664 86 M HA 0.607 5.083 4.480 -0.007 0.000 0.314 86 M C -0.974 175.264 176.300 -0.104 0.000 1.200 86 M CA -0.653 54.544 55.300 -0.172 0.000 0.916 86 M CB 2.472 34.975 32.600 -0.161 0.000 1.717 86 M HN -0.178 nan 8.290 nan 0.000 0.470 87 A N 1.541 124.205 122.820 -0.260 0.000 2.604 87 A HA 0.815 5.131 4.320 -0.007 0.000 0.295 87 A C -2.983 174.423 177.584 -0.296 0.000 1.067 87 A CA -1.430 50.457 52.037 -0.250 0.000 0.683 87 A CB 1.186 20.122 19.000 -0.107 0.000 1.281 87 A HN 0.424 nan 8.150 nan 0.000 0.407 88 P HA 0.252 nan 4.420 nan 0.000 0.266 88 P C -2.525 174.731 177.300 -0.074 0.000 1.195 88 P CA -0.418 62.584 63.100 -0.163 0.000 0.768 88 P CB -0.325 31.312 31.700 -0.106 0.000 0.838 89 P HA 0.021 nan 4.420 nan 0.000 0.260 89 P C 0.974 178.285 177.300 0.019 0.000 1.172 89 P CA 1.544 64.668 63.100 0.040 0.000 0.760 89 P CB -0.033 31.775 31.700 0.180 0.000 0.773 90 G N 3.414 112.216 108.800 0.003 0.000 2.475 90 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.198 90 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.198 90 G C 1.223 176.121 174.900 -0.004 0.000 2.226 90 G CA 0.231 45.334 45.100 0.004 0.000 1.626 90 G HN 0.526 nan 8.290 nan 0.000 0.534 91 K N 1.654 122.047 120.400 -0.011 0.000 2.097 91 K HA 0.167 4.483 4.320 -0.007 0.000 0.206 91 K C 1.444 178.028 176.600 -0.026 0.000 1.049 91 K CA 1.411 57.691 56.287 -0.011 0.000 0.933 91 K CB -0.538 31.955 32.500 -0.011 0.000 0.717 91 K HN 0.601 nan 8.250 nan 0.000 0.442 92 G N -0.276 108.485 108.800 -0.065 0.000 2.451 92 G HA2 0.493 4.449 3.960 -0.007 0.000 0.303 92 G HA3 0.493 4.449 3.960 -0.007 0.000 0.303 92 G C -0.254 174.592 174.900 -0.090 0.000 1.166 92 G CA -0.043 44.983 45.100 -0.122 0.000 0.884 92 G HN 0.547 nan 8.290 nan 0.000 0.514 93 G N -0.999 107.736 108.800 -0.109 0.000 2.631 93 G HA2 0.534 4.490 3.960 -0.007 0.000 0.504 93 G HA3 0.534 4.490 3.960 -0.007 0.000 0.504 93 G C 0.708 175.683 174.900 0.124 0.000 1.306 93 G CA 0.420 45.501 45.100 -0.032 0.000 0.897 93 G HN 2.850 nan 8.290 nan 0.000 0.520 94 G N -2.024 106.830 108.800 0.089 0.000 2.593 94 G HA2 0.324 4.280 3.960 -0.007 0.000 0.237 94 G HA3 0.324 4.280 3.960 -0.007 0.000 0.237 94 G C 0.129 174.971 174.900 -0.097 0.000 1.312 94 G CA 0.738 45.845 45.100 0.012 0.000 0.896 94 G HN 2.180 nan 8.290 nan 0.000 0.574 95 T N 3.823 118.154 114.554 -0.372 0.000 2.824 95 T HA 0.686 5.032 4.350 -0.007 0.000 0.280 95 T C -1.739 172.430 174.700 -0.886 0.000 0.995 95 T CA -0.212 61.347 62.100 -0.902 0.000 1.009 95 T CB 1.950 70.365 68.868 -0.755 0.000 0.955 95 T HN 0.712 nan 8.240 nan 0.000 0.452 96 P HA 0.521 nan 4.420 nan 0.000 0.276 96 P C -0.034 176.936 177.300 -0.550 0.000 1.252 96 P CA -0.306 62.180 63.100 -1.023 0.000 0.802 96 P CB 1.009 31.817 31.700 -1.488 0.000 1.035 97 G N -1.819 106.788 108.800 -0.321 0.000 3.257 97 G HA2 0.610 4.566 3.960 -0.007 0.000 0.205 97 G HA3 0.610 4.566 3.960 -0.007 0.000 0.205 97 G C 0.108 174.927 174.900 -0.135 0.000 1.234 97 G CA -0.167 44.811 45.100 -0.203 0.000 0.918 97 G HN 0.787 nan 8.290 nan 0.000 0.602 98 G N -0.340 108.408 108.800 -0.086 0.000 2.564 98 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.273 98 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.273 98 G C 1.192 176.066 174.900 -0.044 0.000 1.242 98 G CA 0.759 45.828 45.100 -0.051 0.000 0.951 98 G HN 0.723 nan 8.290 nan 0.000 0.564 99 R N -0.326 120.161 120.500 -0.022 0.000 2.115 99 R HA 0.043 4.379 4.340 -0.007 0.000 0.226 99 R C 2.773 179.070 176.300 -0.004 0.000 1.100 99 R CA 1.515 57.610 56.100 -0.008 0.000 0.980 99 R CB -0.608 29.693 30.300 0.002 0.000 0.875 99 R HN 0.371 nan 8.270 nan 0.000 0.445 100 V N 1.353 121.262 119.914 -0.008 0.000 2.295 100 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 100 V C 2.583 178.626 176.094 -0.085 0.000 1.049 100 V CA 2.008 64.301 62.300 -0.010 0.000 1.024 100 V CB -0.833 31.009 31.823 0.031 0.000 0.648 100 V HN 0.335 nan 8.190 nan 0.000 0.447 101 A N 0.148 122.884 122.820 -0.140 0.000 1.933 101 A HA -0.298 4.018 4.320 -0.007 0.000 0.218 101 A C 2.027 179.567 177.584 -0.073 0.000 1.175 101 A CA 2.171 54.116 52.037 -0.154 0.000 0.628 101 A CB -0.692 18.191 19.000 -0.194 0.000 0.814 101 A HN 0.627 nan 8.150 nan 0.000 0.444 102 D N -0.129 120.241 120.400 -0.051 0.000 2.084 102 D HA -0.130 4.506 4.640 -0.007 0.000 0.194 102 D C 1.820 178.113 176.300 -0.013 0.000 0.990 102 D CA 1.396 55.380 54.000 -0.026 0.000 0.826 102 D CB -0.206 40.583 40.800 -0.017 0.000 0.971 102 D HN 0.397 nan 8.370 nan 0.000 0.453 103 L N 0.095 121.317 121.223 -0.001 0.000 2.141 103 L HA -0.061 4.275 4.340 -0.007 0.000 0.209 103 L C 2.558 179.425 176.870 -0.006 0.000 1.094 103 L CA 0.490 55.332 54.840 0.003 0.000 0.763 103 L CB -0.327 41.764 42.059 0.053 0.000 0.908 103 L HN 0.194 nan 8.230 nan 0.000 0.437 104 I N -0.105 120.483 120.570 0.031 0.000 2.286 104 I HA -0.289 3.877 4.170 -0.007 0.000 0.248 104 I C 2.572 178.776 176.117 0.145 0.000 1.115 104 I CA 1.089 62.475 61.300 0.145 0.000 1.392 104 I CB -0.083 37.895 38.000 -0.036 0.000 1.065 104 I HN 0.268 nan 8.210 nan 0.000 0.418 105 E N 1.479 121.711 120.200 0.054 0.000 2.028 105 E HA -0.213 4.133 4.350 -0.007 0.000 0.191 105 E C 2.095 178.701 176.600 0.010 0.000 0.988 105 E CA 1.641 58.066 56.400 0.042 0.000 0.799 105 E CB 0.019 29.727 29.700 0.013 0.000 0.755 105 E HN 0.259 nan 8.360 nan 0.000 0.447 106 K N -0.444 119.939 120.400 -0.028 0.000 2.026 106 K HA -0.162 4.154 4.320 -0.007 0.000 0.208 106 K C 2.412 178.934 176.600 -0.129 0.000 1.048 106 K CA 1.633 57.884 56.287 -0.061 0.000 0.929 106 K CB -0.101 32.365 32.500 -0.057 0.000 0.713 106 K HN 0.050 nan 8.250 nan 0.000 0.439 107 Q N -0.759 118.888 119.800 -0.256 0.000 2.096 107 Q HA 0.001 4.337 4.340 -0.007 0.000 0.197 107 Q C 1.147 176.800 176.000 -0.578 0.000 0.964 107 Q CA 1.364 56.838 55.803 -0.549 0.000 0.838 107 Q CB 0.267 28.439 28.738 -0.944 0.000 0.906 107 Q HN 0.231 nan 8.270 nan 0.000 0.444 108 F N -2.166 117.827 119.950 0.071 0.000 2.706 108 F HA 0.399 4.922 4.527 -0.007 0.000 0.308 108 F C 1.136 176.976 175.800 0.067 0.000 1.095 108 F CA 0.208 58.266 58.000 0.097 0.000 1.244 108 F CB 0.667 39.779 39.000 0.187 0.000 1.063 108 F HN 0.044 nan 8.300 nan 0.000 0.582 109 G N 0.641 109.536 108.800 0.159 0.000 2.198 109 G HA2 0.198 4.154 3.960 -0.007 0.000 0.257 109 G HA3 0.198 4.154 3.960 -0.007 0.000 0.257 109 G C 0.550 175.522 174.900 0.120 0.000 1.042 109 G CA 0.281 45.446 45.100 0.108 0.000 0.791 109 G HN 1.198 nan 8.290 nan 0.000 0.502 110 G N -2.605 106.289 108.800 0.156 0.000 2.497 110 G HA2 0.262 4.217 3.960 -0.007 0.000 0.686 110 G HA3 0.262 4.217 3.960 -0.007 0.000 0.686 110 G C 0.241 175.253 174.900 0.188 0.000 1.288 110 G CA 0.027 45.211 45.100 0.140 0.000 0.899 110 G HN 1.365 nan 8.290 nan 0.000 0.608 111 F N 0.665 120.627 119.950 0.019 0.000 2.134 111 F HA 0.003 4.526 4.527 -0.007 0.000 0.299 111 F C 2.522 178.344 175.800 0.037 0.000 1.097 111 F CA 2.579 60.592 58.000 0.022 0.000 1.264 111 F CB 0.183 39.120 39.000 -0.104 0.000 1.001 111 F HN 0.509 nan 8.300 nan 0.000 0.479 112 E N 0.574 120.753 120.200 -0.035 0.000 2.072 112 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 112 E C 2.189 178.678 176.600 -0.185 0.000 0.985 112 E CA 1.121 57.427 56.400 -0.157 0.000 0.801 112 E CB -0.315 29.359 29.700 -0.043 0.000 0.750 112 E HN 0.495 nan 8.360 nan 0.000 0.452 113 K N 0.069 120.430 120.400 -0.065 0.000 2.057 113 K HA -0.101 4.215 4.320 -0.007 0.000 0.206 113 K C 2.156 178.703 176.600 -0.089 0.000 1.050 113 K CA 0.852 57.118 56.287 -0.036 0.000 0.935 113 K CB -0.349 32.189 32.500 0.063 0.000 0.715 113 K HN 0.079 nan 8.250 nan 0.000 0.439 114 F N 2.914 122.724 119.950 -0.233 0.000 2.069 114 F HA -0.239 4.284 4.527 -0.007 0.000 0.298 114 F C 2.316 177.866 175.800 -0.417 0.000 1.113 114 F CA 1.694 59.426 58.000 -0.446 0.000 1.214 114 F CB -0.239 38.515 39.000 -0.410 0.000 0.978 114 F HN -0.166 nan 8.300 nan 0.000 0.474 115 K N 0.424 120.256 120.400 -0.946 0.000 2.063 115 K HA -0.185 4.131 4.320 -0.007 0.000 0.208 115 K C 2.240 178.512 176.600 -0.547 0.000 1.048 115 K CA 1.400 57.023 56.287 -1.106 0.000 0.928 115 K CB -0.555 31.143 32.500 -1.337 0.000 0.713 115 K HN 0.385 nan 8.250 nan 0.000 0.442 116 A N 1.112 123.700 122.820 -0.386 0.000 1.902 116 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 116 A C 2.038 179.527 177.584 -0.158 0.000 1.181 116 A CA 1.357 53.269 52.037 -0.207 0.000 0.623 116 A CB -0.589 18.321 19.000 -0.150 0.000 0.818 116 A HN 0.388 nan 8.150 nan 0.000 0.443 117 L N -1.719 119.382 121.223 -0.204 0.000 2.027 117 L HA -0.007 4.329 4.340 -0.007 0.000 0.206 117 L C 2.195 178.969 176.870 -0.159 0.000 1.074 117 L CA 2.045 56.789 54.840 -0.160 0.000 0.745 117 L CB -0.827 41.142 42.059 -0.149 0.000 0.898 117 L HN 0.429 nan 8.230 nan 0.000 0.433 118 F N -0.374 119.329 119.950 -0.412 0.000 2.134 118 F HA -0.239 4.284 4.527 -0.007 0.000 0.299 118 F C 2.477 178.216 175.800 -0.102 0.000 1.097 118 F CA 1.874 59.705 58.000 -0.281 0.000 1.264 118 F CB -0.234 38.512 39.000 -0.423 0.000 1.001 118 F HN 0.091 nan 8.300 nan 0.000 0.479 119 S N 0.312 116.150 115.700 0.231 0.000 2.368 119 S HA -0.178 4.287 4.470 -0.007 0.000 0.225 119 S C 2.267 176.845 174.600 -0.036 0.000 1.030 119 S CA 0.999 59.306 58.200 0.179 0.000 0.999 119 S CB -0.794 62.553 63.200 0.246 0.000 0.844 119 S HN 0.524 nan 8.310 nan 0.000 0.459 120 A N 1.640 124.418 122.820 -0.070 0.000 1.902 120 A HA 0.117 4.433 4.320 -0.007 0.000 0.217 120 A C 2.367 179.868 177.584 -0.139 0.000 1.181 120 A CA 1.681 53.662 52.037 -0.093 0.000 0.623 120 A CB -1.109 17.843 19.000 -0.079 0.000 0.818 120 A HN 0.510 nan 8.150 nan 0.000 0.443 121 A N -0.094 122.611 122.820 -0.192 0.000 1.877 121 A HA 0.126 4.442 4.320 -0.007 0.000 0.216 121 A C 2.515 179.926 177.584 -0.288 0.000 1.186 121 A CA 2.253 54.146 52.037 -0.241 0.000 0.620 121 A CB -1.034 17.781 19.000 -0.309 0.000 0.822 121 A HN 1.051 nan 8.150 nan 0.000 0.443 122 A N -0.348 122.245 122.820 -0.377 0.000 1.898 122 A HA -0.128 4.188 4.320 -0.007 0.000 0.216 122 A C 2.100 179.533 177.584 -0.252 0.000 1.181 122 A CA 1.748 53.562 52.037 -0.371 0.000 0.620 122 A CB -0.417 18.307 19.000 -0.459 0.000 0.819 122 A HN 0.526 nan 8.150 nan 0.000 0.442 123 K N -0.527 119.754 120.400 -0.199 0.000 2.211 123 K HA -0.082 4.234 4.320 -0.007 0.000 0.203 123 K C 1.398 177.917 176.600 -0.134 0.000 1.050 123 K CA 1.584 57.776 56.287 -0.159 0.000 0.945 123 K CB -0.164 32.265 32.500 -0.118 0.000 0.732 123 K HN 0.692 nan 8.250 nan 0.000 0.451 124 T N -1.992 112.483 114.554 -0.132 0.000 3.176 124 T HA 0.189 4.535 4.350 -0.007 0.000 0.263 124 T C 0.349 174.981 174.700 -0.114 0.000 1.021 124 T CA -0.560 61.476 62.100 -0.107 0.000 0.905 124 T CB -0.040 68.774 68.868 -0.090 0.000 1.057 124 T HN -0.256 nan 8.240 nan 0.000 0.558 125 V N 2.499 122.330 119.914 -0.137 0.000 2.557 125 V HA 0.067 4.183 4.120 -0.007 0.000 0.301 125 V C 0.726 176.739 176.094 -0.134 0.000 1.026 125 V CA -0.009 62.207 62.300 -0.140 0.000 1.137 125 V CB 0.182 31.904 31.823 -0.168 0.000 0.917 125 V HN 0.595 nan 8.190 nan 0.000 0.484 126 E N 4.373 124.500 120.200 -0.122 0.000 2.180 126 E HA 0.475 4.820 4.350 -0.007 0.000 0.283 126 E C 0.806 177.311 176.600 -0.158 0.000 1.061 126 E CA 0.683 57.012 56.400 -0.118 0.000 0.861 126 E CB 0.447 30.090 29.700 -0.093 0.000 1.056 126 E HN 0.969 nan 8.360 nan 0.000 0.407 127 G N 2.370 111.068 108.800 -0.171 0.000 2.512 127 G HA2 -0.278 3.677 3.960 -0.007 0.000 0.254 127 G HA3 -0.278 3.677 3.960 -0.007 0.000 0.254 127 G C -0.097 174.597 174.900 -0.343 0.000 1.199 127 G CA -0.242 44.713 45.100 -0.242 0.000 0.941 127 G HN 1.054 nan 8.290 nan 0.000 0.569 128 V N -1.134 118.440 119.914 -0.567 0.000 2.837 128 V HA 1.015 5.131 4.120 -0.007 0.000 0.310 128 V C 1.020 176.608 176.094 -0.843 0.000 1.059 128 V CA 0.847 62.603 62.300 -0.906 0.000 1.004 128 V CB 0.890 31.689 31.823 -1.707 0.000 1.045 128 V HN 2.886 nan 8.190 nan 0.000 0.465 129 G N 1.248 109.589 108.800 -0.765 0.000 2.455 129 G HA2 0.342 4.298 3.960 -0.007 0.000 0.223 129 G HA3 0.342 4.298 3.960 -0.007 0.000 0.223 129 G C -2.312 172.391 174.900 -0.329 0.000 1.226 129 G CA -0.416 44.529 45.100 -0.259 0.000 0.948 129 G HN 0.956 nan 8.290 nan 0.000 0.478 130 W N -0.269 120.970 121.300 -0.101 0.000 3.127 130 W HA 0.644 5.300 4.660 -0.008 0.000 0.330 130 W C 0.246 176.618 176.519 -0.245 0.000 1.187 130 W CA -0.221 57.022 57.345 -0.170 0.000 1.198 130 W CB 2.063 31.435 29.460 -0.146 0.000 1.408 130 W HN 0.952 nan 8.180 nan 0.000 0.529 131 G N 1.023 109.737 108.800 -0.142 0.000 2.338 131 G HA2 0.586 4.541 3.960 -0.007 0.000 0.298 131 G HA3 0.586 4.541 3.960 -0.007 0.000 0.298 131 G C -1.624 173.129 174.900 -0.246 0.000 1.140 131 G CA -0.504 44.351 45.100 -0.408 0.000 0.860 131 G HN 0.308 nan 8.290 nan 0.000 0.470 132 V N 3.340 123.157 119.914 -0.160 0.000 2.531 132 V HA 0.372 4.488 4.120 -0.007 0.000 0.301 132 V C -0.563 175.685 176.094 0.257 0.000 1.034 132 V CA -0.839 61.518 62.300 0.095 0.000 0.865 132 V CB 1.649 33.498 31.823 0.044 0.000 0.995 132 V HN 0.696 nan 8.190 nan 0.000 0.424 133 L N 5.095 126.622 121.223 0.506 0.000 2.272 133 L HA 0.901 5.237 4.340 -0.007 0.000 0.289 133 L C 0.130 177.211 176.870 0.350 0.000 1.032 133 L CA 0.196 55.349 54.840 0.522 0.000 0.810 133 L CB 0.870 43.330 42.059 0.667 0.000 1.205 133 L HN 0.813 nan 8.230 nan 0.000 0.422 134 A N 4.440 127.442 122.820 0.304 0.000 2.423 134 A HA 0.652 4.968 4.320 -0.007 0.000 0.304 134 A C -1.423 176.328 177.584 0.278 0.000 1.104 134 A CA -0.555 51.630 52.037 0.246 0.000 0.757 134 A CB 0.918 20.014 19.000 0.160 0.000 1.313 134 A HN 0.622 nan 8.150 nan 0.000 0.423 135 F N 1.594 121.612 119.950 0.114 0.000 2.410 135 F HA 0.461 4.984 4.527 -0.007 0.000 0.349 135 F C -0.076 175.763 175.800 0.065 0.000 1.117 135 F CA -0.473 57.582 58.000 0.092 0.000 1.104 135 F CB 1.003 40.055 39.000 0.087 0.000 1.122 135 F HN 0.566 nan 8.300 nan 0.000 0.483 136 D N 8.880 128.979 120.400 -0.501 0.000 2.347 136 D HA 0.249 4.885 4.640 -0.007 0.000 0.235 136 D C -1.793 174.178 176.300 -0.548 0.000 1.149 136 D CA -2.663 51.108 54.000 -0.382 0.000 0.850 136 D CB 1.543 42.180 40.800 -0.271 0.000 1.061 136 D HN 0.263 nan 8.370 nan 0.000 0.487 137 P HA -0.127 nan 4.420 nan 0.000 0.222 137 P C 1.354 178.627 177.300 -0.045 0.000 1.147 137 P CA 0.275 63.371 63.100 -0.006 0.000 0.790 137 P CB 0.505 32.327 31.700 0.203 0.000 0.780 138 L N 0.136 121.290 121.223 -0.115 0.000 2.179 138 L HA -0.004 4.332 4.340 -0.007 0.000 0.208 138 L C 2.282 179.102 176.870 -0.084 0.000 1.096 138 L CA 2.266 57.061 54.840 -0.074 0.000 0.779 138 L CB -1.831 40.175 42.059 -0.089 0.000 0.922 138 L HN 0.161 nan 8.230 nan 0.000 0.443 139 T N -6.308 108.155 114.554 -0.152 0.000 2.975 139 T HA 0.158 4.504 4.350 -0.007 0.000 0.261 139 T C 0.561 175.156 174.700 -0.175 0.000 0.984 139 T CA -0.026 61.993 62.100 -0.135 0.000 0.911 139 T CB 0.148 68.937 68.868 -0.132 0.000 1.127 139 T HN 0.275 nan 8.240 nan 0.000 0.514 140 E N 1.204 121.201 120.200 -0.339 0.000 2.476 140 E HA -0.164 4.182 4.350 -0.007 0.000 0.251 140 E C -0.631 175.762 176.600 -0.346 0.000 1.130 140 E CA 0.643 56.780 56.400 -0.438 0.000 0.736 140 E CB -1.548 28.196 29.700 0.073 0.000 1.298 140 E HN 0.768 nan 8.360 nan 0.000 0.400 141 E N -0.115 119.821 120.200 -0.440 0.000 2.320 141 E HA 0.560 4.906 4.350 -0.007 0.000 0.264 141 E C 0.018 176.503 176.600 -0.192 0.000 0.923 141 E CA -0.964 55.304 56.400 -0.220 0.000 0.796 141 E CB 1.567 31.166 29.700 -0.170 0.000 1.262 141 E HN 0.025 nan 8.360 nan 0.000 0.428 142 L N 1.888 123.092 121.223 -0.032 0.000 2.395 142 L HA 0.409 4.744 4.340 -0.007 0.000 0.269 142 L C 0.236 177.186 176.870 0.133 0.000 1.133 142 L CA -0.392 54.523 54.840 0.127 0.000 0.812 142 L CB 0.209 42.430 42.059 0.269 0.000 1.125 142 L HN 0.271 nan 8.230 nan 0.000 0.452 143 R N 3.238 123.888 120.500 0.249 0.000 2.725 143 R HA 0.637 4.973 4.340 -0.007 0.000 0.277 143 R C -1.095 175.417 176.300 0.354 0.000 0.987 143 R CA -0.758 55.499 56.100 0.261 0.000 0.901 143 R CB 2.339 32.708 30.300 0.115 0.000 1.207 143 R HN 0.506 nan 8.270 nan 0.000 0.463 144 I N 3.769 124.543 120.570 0.339 0.000 2.441 144 I HA 0.544 4.709 4.170 -0.007 0.000 0.295 144 I C 0.062 176.241 176.117 0.103 0.000 0.994 144 I CA -0.822 60.620 61.300 0.237 0.000 1.144 144 I CB 1.653 39.772 38.000 0.197 0.000 1.314 144 I HN 0.448 nan 8.210 nan 0.000 0.445 145 L N 2.737 123.980 121.223 0.035 0.000 2.630 145 L HA 0.629 4.965 4.340 -0.007 0.000 0.258 145 L C -1.569 175.262 176.870 -0.065 0.000 1.072 145 L CA -0.976 53.858 54.840 -0.010 0.000 0.885 145 L CB 2.014 44.080 42.059 0.012 0.000 1.502 145 L HN 0.477 nan 8.230 nan 0.000 0.406 146 Q N 0.559 120.324 119.800 -0.059 0.000 2.257 146 Q HA 0.746 5.082 4.340 -0.007 0.000 0.262 146 Q C -1.328 174.664 176.000 -0.014 0.000 0.997 146 Q CA -1.031 54.733 55.803 -0.063 0.000 0.873 146 Q CB 3.046 31.736 28.738 -0.079 0.000 1.312 146 Q HN 0.507 nan 8.270 nan 0.000 0.450 147 V N 1.658 121.593 119.914 0.035 0.000 2.540 147 V HA 0.275 4.391 4.120 -0.007 0.000 0.302 147 V C -0.509 175.647 176.094 0.102 0.000 1.035 147 V CA -0.753 61.594 62.300 0.077 0.000 0.873 147 V CB 1.835 33.714 31.823 0.093 0.000 0.992 147 V HN 0.721 nan 8.190 nan 0.000 0.428 148 E N 3.130 123.359 120.200 0.048 0.000 2.242 148 E HA 0.502 4.848 4.350 -0.007 0.000 0.275 148 E C -0.045 176.579 176.600 0.040 0.000 1.002 148 E CA -0.555 55.834 56.400 -0.018 0.000 0.841 148 E CB 1.577 31.241 29.700 -0.060 0.000 1.109 148 E HN 0.608 nan 8.360 nan 0.000 0.394 149 K N 0.292 120.638 120.400 -0.091 0.000 1.721 149 K HA -0.354 3.962 4.320 -0.007 0.000 0.121 149 K C 0.835 177.653 176.600 0.364 0.000 1.152 149 K CA 2.140 58.467 56.287 0.067 0.000 0.360 149 K CB -0.685 31.959 32.500 0.239 0.000 0.626 149 K HN 0.706 nan 8.250 nan 0.000 0.878 150 H N 0.119 119.442 119.070 0.422 0.000 2.986 150 H HA 0.155 4.706 4.556 -0.008 0.000 0.267 150 H C 0.272 175.595 175.328 -0.009 0.000 1.072 150 H CA 0.282 56.414 56.048 0.140 0.000 1.202 150 H CB 0.357 29.937 29.762 -0.304 0.000 1.535 150 H HN 0.472 nan 8.280 nan 0.000 0.522 151 N N 0.254 119.057 118.700 0.171 0.000 2.471 151 N HA 0.077 4.813 4.740 -0.007 0.000 0.270 151 N C -1.269 174.300 175.510 0.098 0.000 1.490 151 N CA 0.039 53.155 53.050 0.110 0.000 0.850 151 N CB 0.197 38.764 38.487 0.134 0.000 1.411 151 N HN -0.073 nan 8.380 nan 0.000 0.488 152 V N 1.436 121.400 119.914 0.084 0.000 2.577 152 V HA 0.462 4.578 4.120 -0.007 0.000 0.303 152 V C 0.955 177.067 176.094 0.031 0.000 1.042 152 V CA -0.822 61.509 62.300 0.052 0.000 0.872 152 V CB 1.551 33.399 31.823 0.041 0.000 0.998 152 V HN 0.267 nan 8.190 nan 0.000 0.423 153 L N 1.114 122.348 121.223 0.018 0.000 4.610 153 L HA -0.151 4.185 4.340 -0.007 0.000 0.397 153 L C 0.613 177.486 176.870 0.004 0.000 0.806 153 L CA 0.510 55.353 54.840 0.006 0.000 2.169 153 L CB -1.080 40.977 42.059 -0.002 0.000 1.402 153 L HN 0.679 nan 8.230 nan 0.000 0.603 154 M N 1.901 121.506 119.600 0.007 0.000 2.243 154 M HA 0.406 4.882 4.480 -0.007 0.000 0.341 154 M C 0.744 177.045 176.300 0.002 0.000 1.130 154 M CA 0.824 56.122 55.300 -0.004 0.000 1.162 154 M CB 0.807 33.396 32.600 -0.017 0.000 1.497 154 M HN 0.231 nan 8.290 nan 0.000 0.456 155 T N 2.143 116.695 114.554 -0.005 0.000 2.930 155 T HA 0.904 5.250 4.350 -0.007 0.000 0.290 155 T C -0.151 174.543 174.700 -0.009 0.000 1.052 155 T CA -0.691 61.403 62.100 -0.009 0.000 1.017 155 T CB 1.099 69.952 68.868 -0.025 0.000 1.137 155 T HN 0.949 nan 8.240 nan 0.000 0.511 156 A N 0.530 123.342 122.820 -0.014 0.000 2.429 156 A HA 0.598 4.914 4.320 -0.007 0.000 0.242 156 A C 1.657 179.168 177.584 -0.122 0.000 1.088 156 A CA 0.529 52.556 52.037 -0.017 0.000 0.784 156 A CB -1.223 17.777 19.000 0.000 0.000 1.038 156 A HN 2.413 nan 8.150 nan 0.000 0.501 157 G N -0.508 108.183 108.800 -0.181 0.000 4.526 157 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 157 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.217 157 G C 0.391 175.236 174.900 -0.093 0.000 1.428 157 G CA 0.229 45.061 45.100 -0.447 0.000 0.928 157 G HN 1.147 nan 8.290 nan 0.000 0.639 158 L N 1.609 122.797 121.223 -0.059 0.000 2.601 158 L HA 0.320 4.656 4.340 -0.007 0.000 0.277 158 L C 0.425 177.350 176.870 0.091 0.000 1.219 158 L CA -0.076 54.778 54.840 0.023 0.000 0.915 158 L CB 0.675 42.742 42.059 0.014 0.000 1.160 158 L HN 0.177 nan 8.230 nan 0.000 0.494 159 V N 5.443 125.455 119.914 0.165 0.000 2.311 159 V HA 0.246 4.362 4.120 -0.007 0.000 0.275 159 V C -2.023 174.164 176.094 0.155 0.000 1.022 159 V CA -1.788 60.615 62.300 0.171 0.000 0.830 159 V CB 1.170 33.131 31.823 0.230 0.000 1.012 159 V HN 0.598 nan 8.190 nan 0.000 0.452 160 P HA 0.194 nan 4.420 nan 0.000 0.267 160 P C 0.749 178.110 177.300 0.102 0.000 1.209 160 P CA 0.187 63.339 63.100 0.086 0.000 0.763 160 P CB 0.540 32.234 31.700 -0.011 0.000 0.816 161 I N 0.760 121.423 120.570 0.156 0.000 4.323 161 I HA 0.397 4.563 4.170 -0.007 0.000 0.328 161 I C -0.213 175.993 176.117 0.148 0.000 1.310 161 I CA 0.165 61.550 61.300 0.140 0.000 1.186 161 I CB 0.471 38.567 38.000 0.161 0.000 1.130 161 I HN 0.070 nan 8.210 nan 0.000 0.411 162 L N 3.006 124.354 121.223 0.208 0.000 2.516 162 L HA 0.670 5.006 4.340 -0.007 0.000 0.267 162 L C -0.951 176.126 176.870 0.345 0.000 0.957 162 L CA -0.730 54.247 54.840 0.229 0.000 0.860 162 L CB 1.958 44.133 42.059 0.194 0.000 1.265 162 L HN 0.113 nan 8.230 nan 0.000 0.403 163 V N 3.116 123.240 119.914 0.350 0.000 2.823 163 V HA 0.705 4.821 4.120 -0.007 0.000 0.312 163 V C -0.925 175.421 176.094 0.420 0.000 1.072 163 V CA -0.675 61.841 62.300 0.360 0.000 0.937 163 V CB 1.928 33.848 31.823 0.162 0.000 1.013 163 V HN 0.832 nan 8.190 nan 0.000 0.430 164 I N 2.579 123.213 120.570 0.107 0.000 2.436 164 I HA 0.509 4.675 4.170 -0.007 0.000 0.289 164 I C -0.911 174.978 176.117 -0.380 0.000 1.010 164 I CA -0.318 60.753 61.300 -0.382 0.000 1.098 164 I CB 1.615 38.828 38.000 -1.311 0.000 1.266 164 I HN 0.904 nan 8.210 nan 0.000 0.434 165 D N 6.694 126.598 120.400 -0.827 0.000 2.325 165 D HA 0.152 4.788 4.640 -0.007 0.000 0.251 165 D C 0.475 176.431 176.300 -0.572 0.000 1.196 165 D CA -0.054 53.144 54.000 -1.336 0.000 0.866 165 D CB 1.509 41.197 40.800 -1.853 0.000 1.101 165 D HN 0.372 nan 8.370 nan 0.000 0.476 166 V N 1.705 121.325 119.914 -0.491 0.000 3.085 166 V HA 0.368 4.484 4.120 -0.007 0.000 0.345 166 V C 0.210 176.226 176.094 -0.130 0.000 1.397 166 V CA -1.008 61.217 62.300 -0.125 0.000 1.165 166 V CB -1.088 30.659 31.823 -0.126 0.000 1.153 166 V HN 0.262 nan 8.190 nan 0.000 0.495 167 W N 1.608 122.527 121.300 -0.635 0.000 2.209 167 W HA 0.265 4.917 4.660 -0.012 0.000 0.344 167 W C 1.616 177.653 176.519 -0.805 0.000 1.285 167 W CA 0.371 57.277 57.345 -0.731 0.000 1.267 167 W CB 0.347 29.137 29.460 -1.116 0.000 1.167 167 W HN 0.288 nan 8.180 nan 0.000 0.574 168 E N 0.522 120.400 120.200 -0.537 0.000 2.153 168 E HA -0.267 4.079 4.350 -0.007 0.000 0.194 168 E C 1.920 178.093 176.600 -0.712 0.000 0.988 168 E CA 1.506 57.439 56.400 -0.779 0.000 0.811 168 E CB -0.278 29.151 29.700 -0.451 0.000 0.746 168 E HN 0.641 nan 8.360 nan 0.000 0.466 169 H N -0.764 118.065 119.070 -0.402 0.000 2.545 169 H HA 0.168 4.720 4.556 -0.007 0.000 0.282 169 H C 1.666 176.723 175.328 -0.451 0.000 1.020 169 H CA 0.743 56.547 56.048 -0.406 0.000 1.243 169 H CB 0.048 29.442 29.762 -0.613 0.000 1.377 169 H HN 0.099 nan 8.280 nan 0.000 0.581 170 A N 0.798 123.302 122.820 -0.528 0.000 2.123 170 A HA -0.009 4.307 4.320 -0.007 0.000 0.214 170 A C 1.372 178.809 177.584 -0.245 0.000 1.152 170 A CA 0.757 52.603 52.037 -0.318 0.000 0.728 170 A CB -0.446 18.376 19.000 -0.298 0.000 0.814 170 A HN 0.731 nan 8.150 nan 0.000 0.464 171 Y N -7.432 112.669 120.300 -0.332 0.000 2.472 171 Y HA 0.308 4.856 4.550 -0.003 0.000 0.283 171 Y C 1.548 177.459 175.900 0.019 0.000 1.038 171 Y CA -0.474 57.450 58.100 -0.292 0.000 1.126 171 Y CB -0.272 37.668 38.460 -0.868 0.000 1.374 171 Y HN -0.007 nan 8.280 nan 0.000 0.576 172 Y N 1.886 121.997 120.300 -0.315 0.000 2.165 172 Y HA -0.158 4.391 4.550 -0.002 0.000 0.286 172 Y C 2.069 177.977 175.900 0.012 0.000 1.155 172 Y CA 2.300 60.323 58.100 -0.127 0.000 1.164 172 Y CB -0.143 38.166 38.460 -0.251 0.000 0.978 172 Y HN 0.199 nan 8.280 nan 0.000 0.513 173 L N -0.271 121.048 121.223 0.160 0.000 2.187 173 L HA -0.270 4.066 4.340 -0.007 0.000 0.213 173 L C 2.431 179.320 176.870 0.031 0.000 1.100 173 L CA 1.915 56.821 54.840 0.110 0.000 0.765 173 L CB -0.371 41.748 42.059 0.099 0.000 0.904 173 L HN 0.362 nan 8.230 nan 0.000 0.437 174 Q N -1.384 118.422 119.800 0.010 0.000 2.387 174 Q HA -0.064 4.272 4.340 -0.007 0.000 0.208 174 Q C 1.528 177.347 176.000 -0.301 0.000 0.935 174 Q CA 0.544 56.252 55.803 -0.158 0.000 0.891 174 Q CB 0.240 28.860 28.738 -0.197 0.000 1.007 174 Q HN 0.447 nan 8.270 nan 0.000 0.548 175 Y N 0.386 120.712 120.300 0.044 0.000 2.458 175 Y HA 0.243 4.788 4.550 -0.008 0.000 0.256 175 Y C 0.391 176.221 175.900 -0.117 0.000 1.159 175 Y CA -0.208 57.908 58.100 0.026 0.000 1.261 175 Y CB 0.656 39.183 38.460 0.112 0.000 1.119 175 Y HN 0.009 nan 8.280 nan 0.000 0.524 176 K N 0.331 120.596 120.400 -0.225 0.000 1.939 176 K HA -0.340 3.975 4.320 -0.007 0.000 0.165 176 K C 1.022 177.120 176.600 -0.837 0.000 1.508 176 K CA 1.766 57.547 56.287 -0.842 0.000 0.525 176 K CB -1.305 30.943 32.500 -0.421 0.000 0.615 176 K HN 0.416 nan 8.250 nan 0.000 0.888 177 N N 1.396 119.808 118.700 -0.481 0.000 2.520 177 N HA -0.131 4.605 4.740 -0.007 0.000 0.185 177 N C -0.031 175.498 175.510 0.032 0.000 1.068 177 N CA 1.243 54.271 53.050 -0.036 0.000 0.911 177 N CB -0.148 38.379 38.487 0.066 0.000 0.961 177 N HN 0.443 nan 8.380 nan 0.000 0.446 178 D N 1.616 122.014 120.400 -0.003 0.000 2.608 178 D HA 0.058 4.694 4.640 -0.007 0.000 0.224 178 D C 1.203 177.438 176.300 -0.109 0.000 1.123 178 D CA -0.279 53.719 54.000 -0.003 0.000 1.030 178 D CB 0.011 40.847 40.800 0.059 0.000 1.093 178 D HN 0.202 nan 8.370 nan 0.000 0.497 179 R N 1.252 121.598 120.500 -0.256 0.000 2.105 179 R HA -0.122 4.214 4.340 -0.007 0.000 0.239 179 R C 1.912 178.019 176.300 -0.322 0.000 1.135 179 R CA 1.527 57.278 56.100 -0.582 0.000 0.967 179 R CB -0.235 29.746 30.300 -0.532 0.000 0.861 179 R HN 0.400 nan 8.270 nan 0.000 0.442 180 G N -0.385 108.307 108.800 -0.179 0.000 2.469 180 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.219 180 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.219 180 G C 1.389 176.228 174.900 -0.102 0.000 1.150 180 G CA 1.048 46.079 45.100 -0.115 0.000 0.763 180 G HN 0.440 nan 8.290 nan 0.000 0.561 181 S N -0.802 114.848 115.700 -0.082 0.000 2.387 181 S HA -0.130 4.336 4.470 -0.007 0.000 0.226 181 S C 2.104 176.529 174.600 -0.291 0.000 1.026 181 S CA 1.362 59.536 58.200 -0.043 0.000 0.972 181 S CB -0.457 62.825 63.200 0.137 0.000 0.814 181 S HN 0.516 nan 8.310 nan 0.000 0.477 182 Y N 2.368 122.199 120.300 -0.783 0.000 2.128 182 Y HA -0.125 4.423 4.550 -0.005 0.000 0.284 182 Y C 2.078 177.727 175.900 -0.420 0.000 1.154 182 Y CA 1.819 59.272 58.100 -1.078 0.000 1.149 182 Y CB -0.855 37.039 38.460 -0.944 0.000 0.976 182 Y HN 0.125 nan 8.280 nan 0.000 0.505 183 V N 0.935 120.517 119.914 -0.554 0.000 2.295 183 V HA -0.258 3.857 4.120 -0.007 0.000 0.246 183 V C 2.425 178.465 176.094 -0.089 0.000 1.049 183 V CA 2.223 64.250 62.300 -0.456 0.000 1.024 183 V CB -0.646 31.012 31.823 -0.275 0.000 0.648 183 V HN 0.373 nan 8.190 nan 0.000 0.447 184 E N 0.301 120.526 120.200 0.041 0.000 2.118 184 E HA -0.187 4.159 4.350 -0.007 0.000 0.195 184 E C 2.074 178.813 176.600 0.232 0.000 0.992 184 E CA 1.089 57.634 56.400 0.241 0.000 0.804 184 E CB -0.479 29.303 29.700 0.136 0.000 0.741 184 E HN 0.620 nan 8.360 nan 0.000 0.458 185 N N -0.179 118.577 118.700 0.095 0.000 2.300 185 N HA -0.130 4.606 4.740 -0.007 0.000 0.179 185 N C 1.643 177.168 175.510 0.026 0.000 1.016 185 N CA 0.520 53.654 53.050 0.140 0.000 0.876 185 N CB -0.244 38.448 38.487 0.342 0.000 0.979 185 N HN 0.250 nan 8.380 nan 0.000 0.432 186 W N 1.258 122.387 121.300 -0.285 0.000 2.331 186 W HA -0.175 4.481 4.660 -0.007 0.000 0.291 186 W C 1.323 177.648 176.519 -0.325 0.000 1.214 186 W CA 1.148 58.269 57.345 -0.374 0.000 1.228 186 W CB -0.687 28.363 29.460 -0.683 0.000 1.135 186 W HN 0.093 nan 8.180 nan 0.000 0.537 187 W N 0.907 122.081 121.300 -0.210 0.000 2.364 187 W HA -0.224 4.433 4.660 -0.005 0.000 0.281 187 W C 2.153 178.418 176.519 -0.423 0.000 1.219 187 W CA 1.200 58.330 57.345 -0.358 0.000 1.220 187 W CB -0.895 28.543 29.460 -0.037 0.000 1.127 187 W HN -0.142 nan 8.180 nan 0.000 0.556 188 N N 0.194 118.722 118.700 -0.287 0.000 2.453 188 N HA -0.098 4.637 4.740 -0.007 0.000 0.183 188 N C 1.401 176.632 175.510 -0.464 0.000 1.041 188 N CA 1.728 54.481 53.050 -0.495 0.000 0.900 188 N CB -0.196 37.565 38.487 -1.209 0.000 0.961 188 N HN 0.259 nan 8.380 nan 0.000 0.443 189 V N -2.766 116.850 119.914 -0.497 0.000 3.276 189 V HA 0.280 4.396 4.120 -0.007 0.000 0.319 189 V C 0.565 176.329 176.094 -0.550 0.000 1.427 189 V CA -0.377 61.680 62.300 -0.405 0.000 1.102 189 V CB -0.072 31.595 31.823 -0.260 0.000 1.020 189 V HN -0.259 nan 8.190 nan 0.000 0.456 190 V N 3.153 122.623 119.914 -0.741 0.000 2.529 190 V HA 0.150 4.266 4.120 -0.007 0.000 0.292 190 V C 0.753 176.447 176.094 -0.668 0.000 1.028 190 V CA 0.457 62.203 62.300 -0.925 0.000 1.074 190 V CB 0.498 31.563 31.823 -1.265 0.000 0.958 190 V HN 0.637 nan 8.190 nan 0.000 0.481 191 N N 4.482 122.867 118.700 -0.524 0.000 2.868 191 N HA 0.130 4.866 4.740 -0.007 0.000 0.252 191 N C 0.553 175.925 175.510 -0.230 0.000 1.130 191 N CA -0.228 52.657 53.050 -0.275 0.000 1.026 191 N CB 0.050 38.451 38.487 -0.143 0.000 1.335 191 N HN 0.697 nan 8.380 nan 0.000 0.516 192 W N 1.062 122.326 121.300 -0.059 0.000 2.421 192 W HA -0.071 4.586 4.660 -0.006 0.000 0.270 192 W C 1.412 177.913 176.519 -0.029 0.000 1.233 192 W CA -0.076 57.245 57.345 -0.039 0.000 1.226 192 W CB 0.343 29.767 29.460 -0.061 0.000 1.121 192 W HN 0.386 nan 8.180 nan 0.000 0.579 193 D N -0.141 120.355 120.400 0.160 0.000 2.117 193 D HA -0.221 4.415 4.640 -0.007 0.000 0.197 193 D C 1.790 178.132 176.300 0.069 0.000 0.987 193 D CA 1.616 55.672 54.000 0.094 0.000 0.829 193 D CB -0.701 40.133 40.800 0.056 0.000 0.961 193 D HN 0.233 nan 8.370 nan 0.000 0.460 194 D N 0.512 120.938 120.400 0.043 0.000 2.117 194 D HA -0.118 4.518 4.640 -0.007 0.000 0.198 194 D C 2.064 178.391 176.300 0.046 0.000 0.982 194 D CA 0.738 54.755 54.000 0.030 0.000 0.828 194 D CB 0.286 41.090 40.800 0.007 0.000 0.967 194 D HN -0.002 nan 8.370 nan 0.000 0.464 195 V N 0.978 120.930 119.914 0.063 0.000 2.295 195 V HA -0.225 3.891 4.120 -0.007 0.000 0.246 195 V C 2.575 178.751 176.094 0.138 0.000 1.049 195 V CA 2.047 64.418 62.300 0.118 0.000 1.024 195 V CB -0.710 31.232 31.823 0.198 0.000 0.648 195 V HN 0.198 nan 8.190 nan 0.000 0.447 196 E N 0.739 121.028 120.200 0.149 0.000 2.085 196 E HA -0.245 4.101 4.350 -0.007 0.000 0.194 196 E C 2.147 178.773 176.600 0.043 0.000 0.994 196 E CA 1.710 58.165 56.400 0.093 0.000 0.801 196 E CB -0.252 29.496 29.700 0.081 0.000 0.743 196 E HN 0.547 nan 8.360 nan 0.000 0.453 197 K N -0.306 120.118 120.400 0.039 0.000 2.057 197 K HA -0.080 4.235 4.320 -0.007 0.000 0.207 197 K C 2.388 178.989 176.600 0.001 0.000 1.049 197 K CA 1.425 57.721 56.287 0.016 0.000 0.931 197 K CB -0.100 32.412 32.500 0.020 0.000 0.714 197 K HN 0.056 nan 8.250 nan 0.000 0.440 198 R N 0.485 120.992 120.500 0.013 0.000 2.081 198 R HA -0.132 4.203 4.340 -0.007 0.000 0.235 198 R C 2.323 178.594 176.300 -0.049 0.000 1.131 198 R CA 1.069 57.168 56.100 -0.001 0.000 0.960 198 R CB -0.436 29.883 30.300 0.030 0.000 0.856 198 R HN 0.099 nan 8.270 nan 0.000 0.436 199 L N 1.748 122.950 121.223 -0.035 0.000 2.046 199 L HA -0.160 4.175 4.340 -0.007 0.000 0.208 199 L C 1.771 178.529 176.870 -0.186 0.000 1.077 199 L CA 1.810 56.582 54.840 -0.113 0.000 0.747 199 L CB -0.402 41.650 42.059 -0.012 0.000 0.896 199 L HN 0.134 nan 8.230 nan 0.000 0.432 200 E N -1.002 119.140 120.200 -0.097 0.000 2.058 200 E HA -0.264 4.082 4.350 -0.007 0.000 0.194 200 E C 2.127 178.659 176.600 -0.113 0.000 0.997 200 E CA 1.481 57.829 56.400 -0.088 0.000 0.801 200 E CB -0.141 29.535 29.700 -0.041 0.000 0.746 200 E HN 0.569 nan 8.360 nan 0.000 0.450 201 Q N -0.068 119.672 119.800 -0.100 0.000 2.079 201 Q HA -0.104 4.232 4.340 -0.007 0.000 0.200 201 Q C 2.224 178.137 176.000 -0.144 0.000 0.974 201 Q CA 1.284 57.035 55.803 -0.086 0.000 0.840 201 Q CB -0.359 28.351 28.738 -0.047 0.000 0.898 201 Q HN 0.256 nan 8.270 nan 0.000 0.430 202 A N 1.156 123.820 122.820 -0.260 0.000 1.877 202 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 202 A C 2.288 179.492 177.584 -0.633 0.000 1.186 202 A CA 1.171 52.926 52.037 -0.470 0.000 0.620 202 A CB -0.858 17.686 19.000 -0.761 0.000 0.822 202 A HN 0.311 nan 8.150 nan 0.000 0.443 203 L N -0.219 120.606 121.223 -0.662 0.000 2.079 203 L HA -0.234 4.102 4.340 -0.007 0.000 0.210 203 L C 2.150 178.970 176.870 -0.084 0.000 1.081 203 L CA 1.347 55.998 54.840 -0.314 0.000 0.752 203 L CB -0.486 41.470 42.059 -0.171 0.000 0.896 203 L HN 0.422 nan 8.230 nan 0.000 0.433 204 N N -0.552 118.094 118.700 -0.089 0.000 2.368 204 N HA -0.069 4.667 4.740 -0.007 0.000 0.176 204 N C 1.299 176.810 175.510 0.002 0.000 1.021 204 N CA 0.928 53.963 53.050 -0.025 0.000 0.888 204 N CB -0.068 38.402 38.487 -0.028 0.000 0.995 204 N HN 0.344 nan 8.380 nan 0.000 0.437 205 N N -0.140 118.557 118.700 -0.005 0.000 2.397 205 N HA 0.222 4.958 4.740 -0.007 0.000 0.190 205 N C 1.356 176.907 175.510 0.069 0.000 1.099 205 N CA 0.376 53.439 53.050 0.022 0.000 0.876 205 N CB 0.153 38.645 38.487 0.008 0.000 1.143 205 N HN 0.068 nan 8.380 nan 0.000 0.468 206 A N 1.209 124.104 122.820 0.126 0.000 1.872 206 A HA -0.073 4.243 4.320 -0.007 0.000 0.214 206 A C 2.015 179.772 177.584 0.287 0.000 1.187 206 A CA 1.301 53.487 52.037 0.248 0.000 0.614 206 A CB -0.408 18.839 19.000 0.412 0.000 0.826 206 A HN 0.182 nan 8.150 nan 0.000 0.442 207 K N -0.145 120.423 120.400 0.281 0.000 2.020 207 K HA -0.141 4.175 4.320 -0.007 0.000 0.212 207 K C -1.032 175.667 176.600 0.166 0.000 1.050 207 K CA 1.892 58.319 56.287 0.233 0.000 0.929 207 K CB -0.898 31.713 32.500 0.185 0.000 0.714 207 K HN 0.310 nan 8.250 nan 0.000 0.443 208 P HA -0.133 nan 4.420 nan 0.000 0.221 208 P C 0.823 178.108 177.300 -0.025 0.000 1.145 208 P CA 1.030 64.155 63.100 0.042 0.000 0.795 208 P CB 0.006 31.721 31.700 0.026 0.000 0.775 209 L N -3.209 117.958 121.223 -0.093 0.000 2.191 209 L HA -0.168 4.167 4.340 -0.007 0.000 0.212 209 L C 1.710 178.233 176.870 -0.578 0.000 1.103 209 L CA 1.585 56.198 54.840 -0.379 0.000 0.769 209 L CB -0.564 41.146 42.059 -0.582 0.000 0.908 209 L HN 0.069 nan 8.230 nan 0.000 0.438 210 Y N -1.969 118.357 120.300 0.043 0.000 2.652 210 Y HA 0.288 4.833 4.550 -0.007 0.000 0.275 210 Y C 0.680 176.597 175.900 0.027 0.000 1.133 210 Y CA -0.587 57.533 58.100 0.034 0.000 1.246 210 Y CB 0.470 38.950 38.460 0.034 0.000 1.334 210 Y HN -0.176 nan 8.280 nan 0.000 0.493 211 L N 2.334 123.661 121.223 0.173 0.000 2.283 211 L HA 0.370 4.705 4.340 -0.007 0.000 0.281 211 L C -0.913 175.995 176.870 0.063 0.000 1.033 211 L CA -0.291 54.610 54.840 0.102 0.000 0.848 211 L CB 0.815 42.929 42.059 0.093 0.000 1.226 211 L HN 0.000 nan 8.230 nan 0.000 0.429 212 L N 5.196 126.445 121.223 0.043 0.000 2.455 212 L HA 0.251 4.587 4.340 -0.007 0.000 0.272 212 L C -1.337 175.548 176.870 0.024 0.000 1.174 212 L CA -1.237 53.617 54.840 0.024 0.000 0.869 212 L CB -0.014 42.054 42.059 0.016 0.000 1.130 212 L HN 0.484 nan 8.230 nan 0.000 0.474 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.112 63.100 0.020 0.000 0.800 213 P CB 0.000 31.712 31.700 0.021 0.000 0.726