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 1wpb_1_F DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 3 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 4 E N 0.803 120.987 120.200 -0.027 0.000 2.729 4 E HA 0.065 4.415 4.350 -0.000 0.000 0.246 4 E C -0.564 176.021 176.600 -0.024 0.000 0.984 4 E CA 0.362 56.748 56.400 -0.023 0.000 0.951 4 E CB 0.441 30.124 29.700 -0.028 0.000 0.914 4 E HN 0.496 nan 8.360 nan 0.000 0.509 5 S N 3.040 118.737 115.700 -0.005 0.000 2.566 5 S HA -0.080 4.390 4.470 -0.000 0.000 0.280 5 S C 1.576 176.178 174.600 0.003 0.000 1.343 5 S CA 0.290 58.495 58.200 0.009 0.000 1.036 5 S CB 1.023 64.234 63.200 0.019 0.000 0.866 5 S HN 0.710 nan 8.310 nan 0.000 0.526 6 T N 2.849 117.415 114.554 0.019 0.000 2.803 6 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 6 T C 1.824 176.538 174.700 0.024 0.000 1.052 6 T CA 1.793 63.905 62.100 0.021 0.000 1.136 6 T CB -0.522 68.381 68.868 0.059 0.000 0.864 6 T HN 0.687 nan 8.240 nan 0.000 0.467 7 M N 0.812 120.430 119.600 0.029 0.000 2.358 7 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 7 M C 1.930 178.240 176.300 0.016 0.000 1.064 7 M CA 1.266 56.583 55.300 0.027 0.000 1.093 7 M CB -0.284 32.334 32.600 0.030 0.000 1.401 7 M HN 0.227 nan 8.290 nan 0.000 0.440 8 E N 0.654 120.859 120.200 0.009 0.000 2.489 8 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 8 E C 0.683 177.281 176.600 -0.003 0.000 1.057 8 E CA 0.070 56.471 56.400 0.002 0.000 0.866 8 E CB -0.305 29.393 29.700 -0.003 0.000 0.916 8 E HN 0.623 nan 8.360 nan 0.000 0.500 9 M N 0.889 120.487 119.600 -0.003 0.000 2.245 9 M HA 0.110 4.589 4.480 -0.000 0.000 0.330 9 M C 0.613 176.910 176.300 -0.006 0.000 1.098 9 M CA -0.003 55.292 55.300 -0.009 0.000 1.172 9 M CB 0.266 32.861 32.600 -0.008 0.000 1.467 9 M HN -0.191 nan 8.290 nan 0.000 0.454 10 T N -0.306 114.242 114.554 -0.010 0.000 2.828 10 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 10 T C 0.844 175.540 174.700 -0.006 0.000 1.019 10 T CA -0.516 61.579 62.100 -0.008 0.000 1.031 10 T CB 0.535 69.396 68.868 -0.011 0.000 1.001 10 T HN 0.777 nan 8.240 nan 0.000 0.531 11 N N 0.789 119.486 118.700 -0.005 0.000 2.223 11 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 11 N C 2.194 177.700 175.510 -0.007 0.000 1.016 11 N CA 1.454 54.501 53.050 -0.005 0.000 0.863 11 N CB -1.042 37.442 38.487 -0.005 0.000 0.983 11 N HN 0.827 nan 8.380 nan 0.000 0.429 12 A N 0.998 123.812 122.820 -0.010 0.000 1.908 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 12 A C 2.137 179.712 177.584 -0.015 0.000 1.181 12 A CA 1.470 53.499 52.037 -0.013 0.000 0.627 12 A CB -0.596 18.395 19.000 -0.014 0.000 0.818 12 A HN 0.367 nan 8.150 nan 0.000 0.445 13 Q N -0.983 118.807 119.800 -0.016 0.000 2.119 13 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 13 Q C 2.375 178.371 176.000 -0.008 0.000 0.972 13 Q CA 1.027 56.819 55.803 -0.019 0.000 0.847 13 Q CB -0.148 28.577 28.738 -0.022 0.000 0.903 13 Q HN 0.532 nan 8.270 nan 0.000 0.433 14 R N 0.325 120.825 120.500 0.001 0.000 2.081 14 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 14 R C 2.279 178.587 176.300 0.014 0.000 1.131 14 R CA 0.959 57.068 56.100 0.014 0.000 0.960 14 R CB -0.590 29.715 30.300 0.009 0.000 0.856 14 R HN 0.220 nan 8.270 nan 0.000 0.436 15 L N 1.291 122.515 121.223 0.001 0.000 2.056 15 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 15 L C 2.154 179.017 176.870 -0.011 0.000 1.078 15 L CA 1.450 56.289 54.840 -0.002 0.000 0.749 15 L CB -0.441 41.614 42.059 -0.007 0.000 0.901 15 L HN 0.068 nan 8.230 nan 0.000 0.433 16 I N -1.063 119.493 120.570 -0.023 0.000 2.163 16 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 16 I C 2.400 178.477 176.117 -0.068 0.000 1.085 16 I CA 1.517 62.791 61.300 -0.044 0.000 1.347 16 I CB -0.344 37.627 38.000 -0.047 0.000 1.044 16 I HN 0.258 nan 8.210 nan 0.000 0.408 17 L N -0.308 120.886 121.223 -0.048 0.000 2.046 17 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 17 L C 2.763 179.621 176.870 -0.019 0.000 1.077 17 L CA 1.508 56.306 54.840 -0.071 0.000 0.747 17 L CB -0.543 41.546 42.059 0.051 0.000 0.896 17 L HN 0.273 nan 8.230 nan 0.000 0.432 18 S N 0.180 115.926 115.700 0.077 0.000 2.368 18 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 18 S C 1.860 176.494 174.600 0.056 0.000 1.030 18 S CA 1.689 59.965 58.200 0.127 0.000 0.999 18 S CB -0.242 63.002 63.200 0.073 0.000 0.844 18 S HN 0.438 nan 8.310 nan 0.000 0.459 19 N N 1.390 120.083 118.700 -0.011 0.000 2.166 19 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 19 N C 1.937 177.392 175.510 -0.092 0.000 1.019 19 N CA 1.322 54.350 53.050 -0.038 0.000 0.856 19 N CB -0.601 37.860 38.487 -0.044 0.000 0.993 19 N HN 0.640 nan 8.380 nan 0.000 0.426 20 Q N -0.460 119.231 119.800 -0.182 0.000 2.084 20 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 20 Q C 1.604 177.396 176.000 -0.347 0.000 0.978 20 Q CA 1.199 56.822 55.803 -0.301 0.000 0.844 20 Q CB -0.252 28.222 28.738 -0.440 0.000 0.898 20 Q HN 0.471 nan 8.270 nan 0.000 0.426 21 Y N 1.116 121.366 120.300 -0.084 0.000 2.224 21 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 21 Y C 2.141 177.982 175.900 -0.098 0.000 1.146 21 Y CA 0.949 58.991 58.100 -0.097 0.000 1.182 21 Y CB -0.166 38.305 38.460 0.018 0.000 0.983 21 Y HN 0.008 nan 8.280 nan 0.000 0.524 22 K N -0.403 120.036 120.400 0.064 0.000 2.026 22 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 22 K C 2.102 178.686 176.600 -0.026 0.000 1.048 22 K CA 1.791 58.095 56.287 0.029 0.000 0.929 22 K CB -0.330 32.182 32.500 0.020 0.000 0.713 22 K HN 0.322 nan 8.250 nan 0.000 0.439 23 M N 0.216 119.772 119.600 -0.073 0.000 2.117 23 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 23 M C 2.296 178.511 176.300 -0.141 0.000 1.065 23 M CA 1.667 56.911 55.300 -0.094 0.000 1.114 23 M CB -0.309 32.229 32.600 -0.103 0.000 1.361 23 M HN 0.160 nan 8.290 nan 0.000 0.408 24 M N -0.734 118.706 119.600 -0.266 0.000 2.213 24 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 24 M C 1.985 178.079 176.300 -0.344 0.000 1.062 24 M CA 1.511 56.533 55.300 -0.464 0.000 1.105 24 M CB -0.582 31.432 32.600 -0.976 0.000 1.385 24 M HN 0.243 nan 8.290 nan 0.000 0.417 25 T N 0.442 114.907 114.554 -0.148 0.000 2.821 25 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 25 T C 1.744 176.486 174.700 0.071 0.000 1.046 25 T CA 1.214 63.388 62.100 0.124 0.000 1.139 25 T CB -0.155 68.812 68.868 0.165 0.000 0.871 25 T HN 0.373 nan 8.240 nan 0.000 0.454 26 M N 0.450 120.059 119.600 0.016 0.000 2.117 26 M HA 0.014 4.494 4.480 -0.000 0.000 0.262 26 M C 2.050 178.359 176.300 0.016 0.000 1.065 26 M CA 1.575 56.883 55.300 0.014 0.000 1.114 26 M CB -0.486 32.112 32.600 -0.004 0.000 1.361 26 M HN 0.176 nan 8.290 nan 0.000 0.408 27 L N -1.101 120.121 121.223 -0.001 0.000 2.270 27 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 27 L C 0.494 177.392 176.870 0.047 0.000 1.104 27 L CA 0.495 55.340 54.840 0.007 0.000 0.804 27 L CB -0.006 42.040 42.059 -0.022 0.000 0.937 27 L HN 0.183 nan 8.230 nan 0.000 0.450 28 D N -0.803 119.655 120.400 0.095 0.000 2.656 28 D HA 0.130 4.770 4.640 -0.000 0.000 0.303 28 D C -1.777 174.653 176.300 0.216 0.000 1.199 28 D CA -1.694 52.407 54.000 0.169 0.000 0.797 28 D CB 0.799 41.749 40.800 0.251 0.000 1.170 28 D HN -0.115 nan 8.370 nan 0.000 0.509 29 P HA -0.085 nan 4.420 nan 0.000 0.222 29 P C 1.279 178.626 177.300 0.078 0.000 1.147 29 P CA 0.525 63.691 63.100 0.110 0.000 0.790 29 P CB 0.287 32.028 31.700 0.069 0.000 0.780 30 A N 0.537 123.395 122.820 0.063 0.000 2.024 30 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 30 A C 1.861 179.435 177.584 -0.016 0.000 1.164 30 A CA 1.403 53.454 52.037 0.024 0.000 0.643 30 A CB -0.965 18.049 19.000 0.023 0.000 0.806 30 A HN 0.173 nan 8.150 nan 0.000 0.451 31 N N -0.534 118.146 118.700 -0.032 0.000 2.273 31 N HA 0.299 5.039 4.740 -0.000 0.000 0.231 31 N C 1.295 176.594 175.510 -0.352 0.000 1.134 31 N CA 0.691 53.592 53.050 -0.248 0.000 0.856 31 N CB 0.374 38.609 38.487 -0.421 0.000 1.068 31 N HN 0.418 nan 8.380 nan 0.000 0.510 32 A N 1.124 123.912 122.820 -0.053 0.000 1.986 32 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 32 A C 2.121 179.689 177.584 -0.026 0.000 1.171 32 A CA 1.496 53.570 52.037 0.061 0.000 0.640 32 A CB -0.337 18.712 19.000 0.082 0.000 0.811 32 A HN 0.431 nan 8.150 nan 0.000 0.451 33 E N -0.399 119.749 120.200 -0.087 0.000 2.038 33 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 33 E C 2.305 178.830 176.600 -0.126 0.000 1.000 33 E CA 1.231 57.582 56.400 -0.082 0.000 0.803 33 E CB -0.163 29.491 29.700 -0.076 0.000 0.750 33 E HN 0.603 nan 8.360 nan 0.000 0.448 34 R N -0.838 119.521 120.500 -0.235 0.000 2.083 34 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 34 R C 2.364 178.540 176.300 -0.207 0.000 1.137 34 R CA 1.934 57.874 56.100 -0.267 0.000 0.951 34 R CB -0.326 29.736 30.300 -0.397 0.000 0.851 34 R HN 0.333 nan 8.270 nan 0.000 0.434 35 Y N -0.258 120.022 120.300 -0.033 0.000 2.220 35 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 35 Y C 2.406 178.227 175.900 -0.131 0.000 1.129 35 Y CA 1.018 59.094 58.100 -0.039 0.000 1.161 35 Y CB -0.543 37.993 38.460 0.126 0.000 0.997 35 Y HN -0.039 nan 8.280 nan 0.000 0.522 36 R N 1.169 121.711 120.500 0.069 0.000 2.092 36 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 36 R C 2.370 178.637 176.300 -0.055 0.000 1.119 36 R CA 1.474 57.584 56.100 0.016 0.000 0.970 36 R CB -0.424 29.891 30.300 0.025 0.000 0.864 36 R HN 0.280 nan 8.270 nan 0.000 0.440 37 R N 0.097 120.552 120.500 -0.075 0.000 2.083 37 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 37 R C 2.080 178.295 176.300 -0.141 0.000 1.137 37 R CA 2.001 58.052 56.100 -0.082 0.000 0.951 37 R CB -0.439 29.818 30.300 -0.071 0.000 0.851 37 R HN 0.322 nan 8.270 nan 0.000 0.434 38 L N 0.505 121.568 121.223 -0.267 0.000 2.046 38 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 38 L C 2.909 179.532 176.870 -0.412 0.000 1.077 38 L CA 1.537 56.113 54.840 -0.441 0.000 0.747 38 L CB -0.540 40.978 42.059 -0.903 0.000 0.896 38 L HN 0.408 nan 8.230 nan 0.000 0.432 39 Q N -0.291 119.297 119.800 -0.354 0.000 2.061 39 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 39 Q C 2.093 178.038 176.000 -0.092 0.000 0.984 39 Q CA 2.366 58.109 55.803 -0.099 0.000 0.846 39 Q CB -0.032 28.714 28.738 0.013 0.000 0.902 39 Q HN 0.456 nan 8.270 nan 0.000 0.421 40 T N 1.232 115.717 114.554 -0.115 0.000 2.684 40 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 40 T C 1.813 176.345 174.700 -0.279 0.000 1.036 40 T CA 1.542 63.545 62.100 -0.161 0.000 1.148 40 T CB -0.265 68.540 68.868 -0.105 0.000 0.863 40 T HN 0.276 nan 8.240 nan 0.000 0.436 41 I N 0.650 121.108 120.570 -0.187 0.000 2.163 41 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 41 I C 2.180 178.211 176.117 -0.142 0.000 1.085 41 I CA 1.026 62.237 61.300 -0.150 0.000 1.347 41 I CB -0.333 37.663 38.000 -0.007 0.000 1.044 41 I HN 0.197 nan 8.210 nan 0.000 0.408 42 I N 0.497 121.017 120.570 -0.082 0.000 2.233 42 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 42 I C 2.483 178.565 176.117 -0.059 0.000 1.093 42 I CA 1.585 62.872 61.300 -0.021 0.000 1.380 42 I CB -1.258 36.783 38.000 0.067 0.000 1.067 42 I HN 0.311 nan 8.210 nan 0.000 0.413 43 E N 0.539 120.684 120.200 -0.091 0.000 2.047 43 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 43 E C 2.173 178.686 176.600 -0.144 0.000 0.987 43 E CA 0.963 57.307 56.400 -0.093 0.000 0.799 43 E CB -0.083 29.568 29.700 -0.081 0.000 0.752 43 E HN 0.446 nan 8.360 nan 0.000 0.449 44 R N -0.334 119.994 120.500 -0.287 0.000 2.299 44 R HA 0.065 4.405 4.340 -0.000 0.000 0.197 44 R C 0.885 177.053 176.300 -0.220 0.000 0.971 44 R CA 0.501 56.388 56.100 -0.355 0.000 1.030 44 R CB 0.332 30.151 30.300 -0.802 0.000 0.932 44 R HN 0.202 nan 8.270 nan 0.000 0.477 45 G N 1.410 110.119 108.800 -0.152 0.000 2.272 45 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 45 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 45 G C -0.591 174.381 174.900 0.119 0.000 1.067 45 G CA -0.307 44.788 45.100 -0.009 0.000 0.902 45 G HN 0.238 nan 8.290 nan 0.000 0.500 46 Y N 0.859 121.163 120.300 0.007 0.000 2.674 46 Y HA 0.368 4.918 4.550 -0.000 0.000 0.354 46 Y C 1.913 177.817 175.900 0.007 0.000 1.089 46 Y CA -0.485 57.617 58.100 0.004 0.000 1.444 46 Y CB 0.459 38.918 38.460 -0.001 0.000 1.187 46 Y HN 0.176 nan 8.280 nan 0.000 0.523 47 G N 3.108 112.002 108.800 0.158 0.000 2.440 47 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 47 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 47 G C 1.625 176.565 174.900 0.066 0.000 1.154 47 G CA 0.854 46.006 45.100 0.088 0.000 0.767 47 G HN 0.603 nan 8.290 nan 0.000 0.552 48 L N 0.214 121.466 121.223 0.048 0.000 2.027 48 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 48 L C 2.773 179.667 176.870 0.040 0.000 1.074 48 L CA 2.047 56.902 54.840 0.024 0.000 0.745 48 L CB -0.703 41.351 42.059 -0.010 0.000 0.898 48 L HN 0.172 nan 8.230 nan 0.000 0.433 49 Q N -0.955 118.884 119.800 0.066 0.000 2.167 49 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 49 Q C 2.157 178.202 176.000 0.076 0.000 0.970 49 Q CA 2.062 57.908 55.803 0.073 0.000 0.855 49 Q CB -0.369 28.434 28.738 0.108 0.000 0.911 49 Q HN 0.533 nan 8.270 nan 0.000 0.438 50 M N -0.628 119.024 119.600 0.087 0.000 2.132 50 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 50 M C 2.199 178.545 176.300 0.077 0.000 1.065 50 M CA 1.398 56.748 55.300 0.082 0.000 1.122 50 M CB -0.207 32.440 32.600 0.077 0.000 1.365 50 M HN 0.103 nan 8.290 nan 0.000 0.411 51 R N 0.907 121.443 120.500 0.060 0.000 2.096 51 R HA -0.198 4.141 4.340 -0.000 0.000 0.240 51 R C 1.813 178.143 176.300 0.051 0.000 1.139 51 R CA 2.009 58.140 56.100 0.051 0.000 0.952 51 R CB -0.167 30.153 30.300 0.034 0.000 0.854 51 R HN 0.407 nan 8.270 nan 0.000 0.436 52 E N 0.270 120.495 120.200 0.042 0.000 2.118 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 52 E C 2.054 178.678 176.600 0.039 0.000 0.992 52 E CA 1.400 57.816 56.400 0.028 0.000 0.804 52 E CB -0.110 29.602 29.700 0.019 0.000 0.741 52 E HN 0.394 nan 8.360 nan 0.000 0.458 53 L N 1.105 122.373 121.223 0.075 0.000 2.079 53 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 53 L C 1.965 178.952 176.870 0.196 0.000 1.081 53 L CA 0.937 55.854 54.840 0.128 0.000 0.752 53 L CB -0.378 41.793 42.059 0.186 0.000 0.896 53 L HN 0.107 nan 8.230 nan 0.000 0.433 54 D N -0.082 120.427 120.400 0.183 0.000 2.149 54 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 54 D C 2.244 178.646 176.300 0.170 0.000 0.990 54 D CA 0.986 55.120 54.000 0.223 0.000 0.839 54 D CB -0.134 40.738 40.800 0.120 0.000 0.948 54 D HN 0.175 nan 8.370 nan 0.000 0.460 55 R N 0.819 121.354 120.500 0.059 0.000 2.280 55 R HA 0.000 4.340 4.340 -0.000 0.000 0.207 55 R C 1.726 177.974 176.300 -0.087 0.000 1.043 55 R CA 0.239 56.338 56.100 -0.003 0.000 1.006 55 R CB -0.301 29.991 30.300 -0.013 0.000 0.885 55 R HN 0.472 nan 8.270 nan 0.000 0.467 56 E N -0.253 119.828 120.200 -0.198 0.000 2.347 56 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 56 E C -0.427 175.755 176.600 -0.696 0.000 1.008 56 E CA 0.525 56.641 56.400 -0.473 0.000 0.852 56 E CB 0.038 29.359 29.700 -0.630 0.000 0.783 56 E HN 0.100 nan 8.360 nan 0.000 0.505 57 F N 0.423 120.371 119.950 -0.004 0.000 2.427 57 F HA 0.466 4.993 4.527 -0.000 0.000 0.346 57 F C 0.898 176.683 175.800 -0.024 0.000 1.120 57 F CA -0.836 57.157 58.000 -0.011 0.000 1.033 57 F CB 1.711 40.707 39.000 -0.007 0.000 1.126 57 F HN -0.230 nan 8.300 nan 0.000 0.462 58 G N 1.756 110.616 108.800 0.099 0.000 2.820 58 G HA2 0.725 4.685 3.960 -0.000 0.000 0.291 58 G HA3 0.725 4.685 3.960 -0.000 0.000 0.291 58 G C -1.436 173.480 174.900 0.027 0.000 1.323 58 G CA -0.729 44.389 45.100 0.031 0.000 1.055 58 G HN 0.579 nan 8.290 nan 0.000 0.520 59 E N -1.765 118.424 120.200 -0.017 0.000 2.343 59 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 59 E C -1.746 174.813 176.600 -0.067 0.000 0.910 59 E CA -0.867 55.513 56.400 -0.033 0.000 0.757 59 E CB 2.162 31.848 29.700 -0.025 0.000 1.218 59 E HN 0.481 nan 8.360 nan 0.000 0.435 60 L N 2.096 123.264 121.223 -0.091 0.000 2.471 60 L HA 0.440 4.780 4.340 -0.000 0.000 0.263 60 L C -0.966 175.824 176.870 -0.134 0.000 0.985 60 L CA -0.437 54.325 54.840 -0.131 0.000 0.868 60 L CB 1.290 43.228 42.059 -0.202 0.000 1.203 60 L HN 0.593 nan 8.230 nan 0.000 0.429 61 K N 2.592 122.937 120.400 -0.092 0.000 2.518 61 K HA -0.070 4.250 4.320 -0.000 0.000 0.276 61 K C 1.051 177.607 176.600 -0.073 0.000 0.974 61 K CA 0.575 56.825 56.287 -0.063 0.000 0.986 61 K CB 0.710 33.189 32.500 -0.036 0.000 0.901 61 K HN 0.733 nan 8.250 nan 0.000 0.497 62 E N 2.472 122.645 120.200 -0.044 0.000 2.086 62 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 62 E C 1.028 177.622 176.600 -0.010 0.000 1.012 62 E CA 1.523 57.907 56.400 -0.027 0.000 0.812 62 E CB 0.242 29.940 29.700 -0.002 0.000 0.743 62 E HN 0.459 nan 8.360 nan 0.000 0.453 63 E N -0.183 120.021 120.200 0.007 0.000 2.110 63 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 63 E C 2.181 178.818 176.600 0.061 0.000 0.988 63 E CA 1.551 57.974 56.400 0.039 0.000 0.804 63 E CB -0.405 29.323 29.700 0.048 0.000 0.745 63 E HN 0.361 nan 8.360 nan 0.000 0.458 64 T N 0.878 115.448 114.554 0.026 0.000 2.777 64 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 64 T C 2.219 176.908 174.700 -0.019 0.000 1.040 64 T CA 1.281 63.397 62.100 0.028 0.000 1.141 64 T CB -0.579 68.236 68.868 -0.088 0.000 0.868 64 T HN 0.227 nan 8.240 nan 0.000 0.444 65 C N 1.589 120.794 119.300 -0.157 0.000 2.376 65 C HA -0.119 4.341 4.460 -0.000 0.000 0.275 65 C C 2.916 177.983 174.990 0.128 0.000 1.200 65 C CA 0.728 59.612 59.018 -0.224 0.000 1.756 65 C CB -1.054 26.525 27.740 -0.267 0.000 2.050 65 C HN 0.546 nan 8.230 nan 0.000 0.460 66 R N -0.016 120.549 120.500 0.108 0.000 2.081 66 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 66 R C 2.203 178.597 176.300 0.156 0.000 1.131 66 R CA 1.826 58.012 56.100 0.143 0.000 0.960 66 R CB -0.814 29.548 30.300 0.103 0.000 0.856 66 R HN 0.550 nan 8.270 nan 0.000 0.436 67 T N 1.517 116.161 114.554 0.151 0.000 2.746 67 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 67 T C 1.911 176.700 174.700 0.149 0.000 1.039 67 T CA 1.237 63.424 62.100 0.145 0.000 1.142 67 T CB -0.159 68.813 68.868 0.174 0.000 0.866 67 T HN 0.141 nan 8.240 nan 0.000 0.444 68 I N 0.489 121.199 120.570 0.234 0.000 2.163 68 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 68 I C 2.228 178.436 176.117 0.152 0.000 1.085 68 I CA 1.327 62.807 61.300 0.300 0.000 1.347 68 I CB -0.364 37.892 38.000 0.428 0.000 1.044 68 I HN 0.221 nan 8.210 nan 0.000 0.408 69 I N 0.415 121.101 120.570 0.193 0.000 2.226 69 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 69 I C 2.187 178.345 176.117 0.068 0.000 1.100 69 I CA 1.450 62.835 61.300 0.141 0.000 1.374 69 I CB -0.403 37.731 38.000 0.223 0.000 1.057 69 I HN 0.252 nan 8.210 nan 0.000 0.413 70 D N 1.165 121.637 120.400 0.120 0.000 2.149 70 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 70 D C 2.117 178.430 176.300 0.022 0.000 0.990 70 D CA 1.345 55.450 54.000 0.175 0.000 0.839 70 D CB -0.031 40.923 40.800 0.258 0.000 0.948 70 D HN 0.291 nan 8.370 nan 0.000 0.460 71 I N -0.264 120.239 120.570 -0.112 0.000 2.252 71 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 71 I C 2.478 178.319 176.117 -0.460 0.000 1.102 71 I CA 0.770 61.889 61.300 -0.301 0.000 1.385 71 I CB -0.201 37.571 38.000 -0.379 0.000 1.064 71 I HN 0.064 nan 8.210 nan 0.000 0.414 72 M N -0.117 119.098 119.600 -0.641 0.000 2.117 72 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 72 M C 2.289 178.282 176.300 -0.513 0.000 1.065 72 M CA 1.707 56.500 55.300 -0.845 0.000 1.114 72 M CB -0.463 31.383 32.600 -1.258 0.000 1.361 72 M HN 0.115 nan 8.290 nan 0.000 0.408 73 E N 0.918 120.933 120.200 -0.307 0.000 2.077 73 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 73 E C 1.896 178.388 176.600 -0.179 0.000 0.989 73 E CA 1.495 57.930 56.400 0.058 0.000 0.800 73 E CB -0.305 29.587 29.700 0.320 0.000 0.746 73 E HN 0.446 nan 8.360 nan 0.000 0.452 74 M N -0.943 118.254 119.600 -0.672 0.000 2.080 74 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 74 M C 1.585 177.285 176.300 -0.999 0.000 1.068 74 M CA 1.737 56.090 55.300 -1.577 0.000 1.109 74 M CB -0.269 31.460 32.600 -1.452 0.000 1.342 74 M HN 0.207 nan 8.290 nan 0.000 0.405 75 Y N -0.739 119.230 120.300 -0.553 0.000 2.293 75 Y HA -0.263 4.287 4.550 -0.000 0.000 0.291 75 Y C 2.517 178.269 175.900 -0.246 0.000 1.137 75 Y CA 2.074 59.946 58.100 -0.380 0.000 1.202 75 Y CB -0.770 37.490 38.460 -0.333 0.000 0.990 75 Y HN 0.530 nan 8.280 nan 0.000 0.537 76 H N -0.269 118.779 119.070 -0.036 0.000 2.321 76 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 76 H C 2.179 177.543 175.328 0.060 0.000 1.087 76 H CA 1.676 57.800 56.048 0.127 0.000 1.319 76 H CB -0.392 29.586 29.762 0.360 0.000 1.379 76 H HN 0.204 nan 8.280 nan 0.000 0.501 77 A N 0.926 123.560 122.820 -0.311 0.000 1.883 77 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 77 A C 2.689 180.073 177.584 -0.333 0.000 1.186 77 A CA 1.648 53.425 52.037 -0.433 0.000 0.624 77 A CB -1.038 17.553 19.000 -0.682 0.000 0.822 77 A HN 0.491 nan 8.150 nan 0.000 0.444 78 L N -1.576 119.412 121.223 -0.390 0.000 2.017 78 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 78 L C 2.810 179.638 176.870 -0.069 0.000 1.073 78 L CA 1.757 56.434 54.840 -0.272 0.000 0.745 78 L CB -0.619 41.197 42.059 -0.404 0.000 0.894 78 L HN 0.608 nan 8.230 nan 0.000 0.432 79 H N -0.449 118.553 119.070 -0.114 0.000 2.333 79 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 79 H C 2.281 177.689 175.328 0.133 0.000 1.075 79 H CA 1.695 57.746 56.048 0.005 0.000 1.348 79 H CB 0.190 29.914 29.762 -0.063 0.000 1.393 79 H HN 0.055 nan 8.280 nan 0.000 0.509 80 V N 0.622 120.649 119.914 0.189 0.000 2.282 80 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 80 V C 2.746 178.894 176.094 0.090 0.000 1.057 80 V CA 2.044 64.421 62.300 0.129 0.000 1.032 80 V CB -0.737 31.076 31.823 -0.018 0.000 0.645 80 V HN 0.394 nan 8.190 nan 0.000 0.447 81 S N -1.610 114.112 115.700 0.037 0.000 2.359 81 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 81 S C 1.496 176.143 174.600 0.077 0.000 1.035 81 S CA 1.978 60.209 58.200 0.051 0.000 1.018 81 S CB -0.553 62.651 63.200 0.006 0.000 0.876 81 S HN 0.790 nan 8.310 nan 0.000 0.448 82 W N 2.670 123.897 121.300 -0.121 0.000 2.342 82 W HA -0.180 4.480 4.660 -0.000 0.000 0.297 82 W C 2.358 178.795 176.519 -0.136 0.000 1.213 82 W CA 1.606 58.862 57.345 -0.148 0.000 1.251 82 W CB -0.437 28.882 29.460 -0.234 0.000 1.136 82 W HN 0.348 nan 8.180 nan 0.000 0.526 83 S N -0.365 115.302 115.700 -0.054 0.000 2.650 83 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 83 S C 0.916 175.421 174.600 -0.157 0.000 0.960 83 S CA 0.514 58.597 58.200 -0.195 0.000 0.925 83 S CB -0.575 62.669 63.200 0.074 0.000 0.775 83 S HN 0.311 nan 8.310 nan 0.000 0.525 84 N N 0.774 119.403 118.700 -0.118 0.000 2.170 84 N HA 0.351 5.091 4.740 -0.000 0.000 0.222 84 N C -0.498 174.945 175.510 -0.112 0.000 1.218 84 N CA -0.112 52.891 53.050 -0.078 0.000 0.889 84 N CB 0.515 39.010 38.487 0.013 0.000 1.083 84 N HN 0.404 nan 8.380 nan 0.000 0.520 85 L N 1.244 122.347 121.223 -0.199 0.000 2.397 85 L HA 0.146 4.486 4.340 -0.000 0.000 0.271 85 L C 1.469 178.219 176.870 -0.199 0.000 1.148 85 L CA -0.251 54.478 54.840 -0.185 0.000 0.825 85 L CB 1.076 42.995 42.059 -0.233 0.000 1.117 85 L HN -0.091 nan 8.230 nan 0.000 0.456 86 Q N 1.042 120.763 119.800 -0.132 0.000 2.042 86 Q HA -0.015 4.325 4.340 -0.000 0.000 0.194 86 Q C 0.110 176.039 176.000 -0.120 0.000 0.978 86 Q CA 0.861 56.595 55.803 -0.115 0.000 0.828 86 Q CB -0.310 28.383 28.738 -0.074 0.000 0.901 86 Q HN 0.601 nan 8.270 nan 0.000 0.461 87 D N 1.599 121.944 120.400 -0.091 0.000 2.374 87 D HA 0.025 4.665 4.640 -0.000 0.000 0.240 87 D C 0.053 176.291 176.300 -0.103 0.000 1.229 87 D CA 0.124 54.077 54.000 -0.079 0.000 0.895 87 D CB 0.503 41.276 40.800 -0.045 0.000 1.046 87 D HN 0.013 nan 8.370 nan 0.000 0.498 88 Q N 2.962 122.671 119.800 -0.152 0.000 2.408 88 Q HA -0.046 4.294 4.340 -0.000 0.000 0.214 88 Q C 0.628 176.622 176.000 -0.010 0.000 0.957 88 Q CA 0.031 55.723 55.803 -0.184 0.000 0.965 88 Q CB -0.076 28.437 28.738 -0.375 0.000 0.991 88 Q HN 0.641 nan 8.270 nan 0.000 0.505 89 Q N -0.350 119.445 119.800 -0.009 0.000 1.063 89 Q HA -0.266 4.074 4.340 -0.000 0.000 0.408 89 Q C -0.350 175.676 176.000 0.044 0.000 1.028 89 Q CA 1.299 57.114 55.803 0.021 0.000 0.480 89 Q CB -0.823 27.937 28.738 0.036 0.000 5.153 89 Q HN 0.359 nan 8.270 nan 0.000 0.495 90 S N -0.021 115.710 115.700 0.051 0.000 2.618 90 S HA 0.281 4.750 4.470 -0.000 0.000 0.242 90 S C -0.013 174.641 174.600 0.090 0.000 0.972 90 S CA -0.169 58.069 58.200 0.063 0.000 1.004 90 S CB -0.297 62.926 63.200 0.039 0.000 0.778 90 S HN 0.286 nan 8.310 nan 0.000 0.459 91 I N 3.074 123.724 120.570 0.134 0.000 2.680 91 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 91 I C 0.564 176.806 176.117 0.209 0.000 1.144 91 I CA -0.124 61.275 61.300 0.164 0.000 1.370 91 I CB 0.043 38.187 38.000 0.241 0.000 1.420 91 I HN 0.080 nan 8.210 nan 0.000 0.540 92 D N 5.923 126.360 120.400 0.062 0.000 2.414 92 D HA -0.077 4.563 4.640 -0.000 0.000 0.242 92 D C 1.081 177.245 176.300 -0.228 0.000 1.129 92 D CA 0.219 54.215 54.000 -0.005 0.000 0.885 92 D CB 1.003 41.787 40.800 -0.026 0.000 1.198 92 D HN 0.585 nan 8.370 nan 0.000 0.437 93 E N 3.035 123.016 120.200 -0.364 0.000 2.150 93 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 93 E C 1.768 178.088 176.600 -0.467 0.000 0.985 93 E CA 0.415 56.300 56.400 -0.859 0.000 0.814 93 E CB 0.163 29.396 29.700 -0.778 0.000 0.752 93 E HN 0.443 nan 8.360 nan 0.000 0.466 94 R N 0.397 120.747 120.500 -0.249 0.000 2.127 94 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 94 R C 2.073 178.294 176.300 -0.132 0.000 1.134 94 R CA 1.243 57.246 56.100 -0.162 0.000 0.975 94 R CB 0.042 30.277 30.300 -0.108 0.000 0.865 94 R HN 0.084 nan 8.270 nan 0.000 0.447 95 R N -0.083 120.333 120.500 -0.140 0.000 2.236 95 R HA -0.008 4.332 4.340 -0.000 0.000 0.208 95 R C 1.302 177.585 176.300 -0.029 0.000 1.036 95 R CA 0.994 57.054 56.100 -0.066 0.000 1.001 95 R CB 0.456 30.715 30.300 -0.068 0.000 0.896 95 R HN 0.184 nan 8.270 nan 0.000 0.464 96 V N -1.894 117.930 119.914 -0.151 0.000 3.039 96 V HA 0.271 4.391 4.120 -0.000 0.000 0.369 96 V C -0.202 175.955 176.094 0.105 0.000 1.344 96 V CA -0.373 61.889 62.300 -0.063 0.000 1.270 96 V CB 0.586 32.232 31.823 -0.294 0.000 1.284 96 V HN -0.137 nan 8.190 nan 0.000 0.518 97 T N 2.106 116.678 114.554 0.031 0.000 2.786 97 T HA 0.502 4.851 4.350 -0.000 0.000 0.283 97 T C -0.663 173.764 174.700 -0.455 0.000 0.992 97 T CA -0.227 61.782 62.100 -0.152 0.000 0.954 97 T CB 1.442 70.205 68.868 -0.176 0.000 0.934 97 T HN 0.336 nan 8.240 nan 0.000 0.440 98 F N 3.996 123.401 119.950 -0.909 0.000 2.571 98 F HA 0.195 4.722 4.527 -0.000 0.000 0.384 98 F C 0.606 176.169 175.800 -0.395 0.000 1.058 98 F CA -0.706 56.626 58.000 -1.114 0.000 1.200 98 F CB 0.166 38.745 39.000 -0.702 0.000 1.077 98 F HN 0.548 nan 8.300 nan 0.000 0.558 99 L N 5.466 126.160 121.223 -0.881 0.000 2.590 99 L HA 0.314 4.654 4.340 -0.000 0.000 0.227 99 L C 1.370 177.875 176.870 -0.607 0.000 1.099 99 L CA 0.461 54.975 54.840 -0.545 0.000 0.872 99 L CB -0.743 41.127 42.059 -0.314 0.000 1.088 99 L HN 1.008 nan 8.230 nan 0.000 0.479 100 G N 0.284 108.278 108.800 -1.343 0.000 2.484 100 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 100 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 100 G C -0.757 173.834 174.900 -0.515 0.000 1.250 100 G CA -0.555 44.035 45.100 -0.850 0.000 0.926 100 G HN -0.062 nan 8.290 nan 0.000 0.581 101 F N 0.272 120.319 119.950 0.161 0.000 2.629 101 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 101 F C -0.178 175.710 175.800 0.146 0.000 1.081 101 F CA -0.358 57.788 58.000 0.244 0.000 0.954 101 F CB 2.004 41.233 39.000 0.383 0.000 1.337 101 F HN 0.544 nan 8.300 nan 0.000 0.474 102 D N 1.059 121.676 120.400 0.360 0.000 2.339 102 D HA 0.408 5.048 4.640 -0.000 0.000 0.256 102 D C 0.849 177.229 176.300 0.134 0.000 1.214 102 D CA 0.281 54.387 54.000 0.177 0.000 0.877 102 D CB 1.538 42.419 40.800 0.134 0.000 1.111 102 D HN 0.626 nan 8.370 nan 0.000 0.478 103 A N 4.120 126.995 122.820 0.091 0.000 1.948 103 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 103 A C 2.071 179.663 177.584 0.014 0.000 1.177 103 A CA 2.039 54.108 52.037 0.055 0.000 0.636 103 A CB -0.682 18.338 19.000 0.033 0.000 0.815 103 A HN 0.658 nan 8.150 nan 0.000 0.449 104 A N -1.037 121.785 122.820 0.004 0.000 1.898 104 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 104 A C 2.236 179.802 177.584 -0.029 0.000 1.183 104 A CA 2.230 54.258 52.037 -0.015 0.000 0.622 104 A CB -0.707 18.285 19.000 -0.014 0.000 0.824 104 A HN 0.791 nan 8.150 nan 0.000 0.444 105 T N -3.692 110.850 114.554 -0.021 0.000 3.010 105 T HA 0.292 4.642 4.350 -0.000 0.000 0.257 105 T C 0.425 175.059 174.700 -0.110 0.000 1.020 105 T CA 0.428 62.499 62.100 -0.048 0.000 0.938 105 T CB 0.184 69.046 68.868 -0.010 0.000 1.049 105 T HN 0.448 nan 8.240 nan 0.000 0.522 106 E N 0.611 120.752 120.200 -0.098 0.000 3.306 106 E HA 0.540 4.890 4.350 -0.000 0.000 0.197 106 E C 1.283 177.738 176.600 -0.242 0.000 0.980 106 E CA -0.205 56.047 56.400 -0.247 0.000 1.259 106 E CB 0.769 30.529 29.700 0.101 0.000 1.112 106 E HN 0.416 nan 8.360 nan 0.000 0.458 107 A N 1.043 123.742 122.820 -0.203 0.000 1.902 107 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 107 A C 2.106 179.618 177.584 -0.120 0.000 1.181 107 A CA 1.239 53.215 52.037 -0.102 0.000 0.623 107 A CB -0.156 18.791 19.000 -0.087 0.000 0.818 107 A HN 0.158 nan 8.150 nan 0.000 0.443 108 R N -1.539 118.801 120.500 -0.266 0.000 2.096 108 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 108 R C 1.967 178.237 176.300 -0.050 0.000 1.127 108 R CA 1.746 57.731 56.100 -0.191 0.000 0.968 108 R CB -0.497 29.632 30.300 -0.285 0.000 0.861 108 R HN 0.655 nan 8.270 nan 0.000 0.440 109 Y N 0.247 120.432 120.300 -0.192 0.000 2.220 109 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 109 Y C 2.067 177.942 175.900 -0.042 0.000 1.129 109 Y CA 0.154 58.045 58.100 -0.348 0.000 1.161 109 Y CB -0.931 36.897 38.460 -1.052 0.000 0.997 109 Y HN 0.018 nan 8.280 nan 0.000 0.522 110 L N 0.395 121.763 121.223 0.241 0.000 2.046 110 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 110 L C 2.390 179.436 176.870 0.294 0.000 1.077 110 L CA 2.125 57.194 54.840 0.381 0.000 0.747 110 L CB -1.179 41.064 42.059 0.307 0.000 0.896 110 L HN 0.191 nan 8.230 nan 0.000 0.432 111 G N -1.677 107.248 108.800 0.208 0.000 2.442 111 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.219 111 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.219 111 G C 1.534 176.597 174.900 0.271 0.000 1.141 111 G CA 1.063 46.281 45.100 0.197 0.000 0.763 111 G HN 0.515 nan 8.290 nan 0.000 0.554 112 Y N 0.804 121.197 120.300 0.155 0.000 2.286 112 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 112 Y C 2.817 178.861 175.900 0.240 0.000 1.124 112 Y CA 0.676 58.882 58.100 0.178 0.000 1.178 112 Y CB -0.135 38.403 38.460 0.130 0.000 1.010 112 Y HN 0.038 nan 8.280 nan 0.000 0.536 113 V N 0.561 120.632 119.914 0.262 0.000 2.255 113 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 113 V C 2.415 178.520 176.094 0.019 0.000 1.051 113 V CA 2.367 64.736 62.300 0.114 0.000 1.018 113 V CB -0.575 31.386 31.823 0.231 0.000 0.641 113 V HN 0.306 nan 8.190 nan 0.000 0.445 114 R N -1.149 119.437 120.500 0.142 0.000 2.091 114 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 114 R C 2.229 178.593 176.300 0.106 0.000 1.136 114 R CA 2.093 58.287 56.100 0.156 0.000 0.959 114 R CB -0.541 29.884 30.300 0.207 0.000 0.856 114 R HN 0.543 nan 8.270 nan 0.000 0.437 115 F N 1.003 120.927 119.950 -0.043 0.000 2.102 115 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 115 F C 2.198 177.895 175.800 -0.173 0.000 1.105 115 F CA 1.483 59.425 58.000 -0.097 0.000 1.239 115 F CB -0.034 38.907 39.000 -0.099 0.000 0.991 115 F HN -0.093 nan 8.300 nan 0.000 0.474 116 M N -0.234 119.253 119.600 -0.188 0.000 2.159 116 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 116 M C 2.161 178.312 176.300 -0.247 0.000 1.063 116 M CA 1.203 56.337 55.300 -0.275 0.000 1.110 116 M CB -1.336 31.113 32.600 -0.252 0.000 1.374 116 M HN 0.101 nan 8.290 nan 0.000 0.411 117 V N 0.628 120.439 119.914 -0.171 0.000 2.302 117 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 117 V C 2.045 178.067 176.094 -0.120 0.000 1.036 117 V CA 1.421 63.649 62.300 -0.120 0.000 1.020 117 V CB -0.659 31.159 31.823 -0.008 0.000 0.657 117 V HN 0.395 nan 8.190 nan 0.000 0.453 118 N N -0.114 118.526 118.700 -0.101 0.000 2.333 118 N HA -0.023 4.717 4.740 -0.000 0.000 0.178 118 N C 1.581 176.987 175.510 -0.174 0.000 1.018 118 N CA 1.041 54.037 53.050 -0.090 0.000 0.882 118 N CB 0.192 38.666 38.487 -0.021 0.000 0.984 118 N HN 0.353 nan 8.380 nan 0.000 0.434 119 V N 1.350 121.064 119.914 -0.332 0.000 2.490 119 V HA 0.027 4.146 4.120 -0.000 0.000 0.238 119 V C 1.768 177.596 176.094 -0.443 0.000 1.056 119 V CA 0.960 62.990 62.300 -0.450 0.000 1.075 119 V CB -0.168 31.191 31.823 -0.773 0.000 0.746 119 V HN 0.076 nan 8.190 nan 0.000 0.479 120 E N 0.756 120.634 120.200 -0.538 0.000 2.358 120 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 120 E C 1.803 178.254 176.600 -0.247 0.000 1.010 120 E CA 0.877 57.065 56.400 -0.352 0.000 0.856 120 E CB -0.348 29.159 29.700 -0.322 0.000 0.795 120 E HN 0.672 nan 8.360 nan 0.000 0.504 121 G N 2.155 110.812 108.800 -0.237 0.000 2.160 121 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 121 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 121 G C 0.278 175.042 174.900 -0.227 0.000 1.008 121 G CA 0.614 45.597 45.100 -0.195 0.000 0.724 121 G HN 0.266 nan 8.290 nan 0.000 0.514 122 R N -1.016 119.315 120.500 -0.282 0.000 2.500 122 R HA 0.498 4.838 4.340 -0.000 0.000 0.275 122 R C 0.935 176.990 176.300 -0.407 0.000 1.051 122 R CA -0.637 55.201 56.100 -0.436 0.000 1.088 122 R CB 0.165 30.147 30.300 -0.530 0.000 1.063 122 R HN 0.534 nan 8.270 nan 0.000 0.511 123 Y N 0.124 120.205 120.300 -0.364 0.000 3.491 123 Y HA -0.290 4.260 4.550 -0.000 0.000 0.215 123 Y C 1.534 177.255 175.900 -0.299 0.000 1.219 123 Y CA 1.198 58.951 58.100 -0.578 0.000 1.485 123 Y CB -2.627 35.050 38.460 -1.304 0.000 1.450 123 Y HN 0.805 nan 8.280 nan 0.000 0.603 124 T N -5.019 109.460 114.554 -0.125 0.000 2.929 124 T HA -0.194 4.156 4.350 -0.000 0.000 0.271 124 T C 1.286 175.907 174.700 -0.132 0.000 1.085 124 T CA 1.833 63.846 62.100 -0.144 0.000 1.125 124 T CB -0.215 68.483 68.868 -0.283 0.000 0.874 124 T HN 0.667 nan 8.240 nan 0.000 0.494 125 H N -0.222 118.952 119.070 0.172 0.000 2.551 125 H HA 0.248 4.803 4.556 -0.000 0.000 0.266 125 H C 0.050 175.582 175.328 0.340 0.000 0.977 125 H CA -0.313 55.863 56.048 0.214 0.000 1.163 125 H CB -0.271 29.598 29.762 0.178 0.000 1.381 125 H HN 0.328 nan 8.280 nan 0.000 0.581 126 F N 2.201 122.275 119.950 0.206 0.000 2.572 126 F HA -0.052 4.475 4.527 -0.000 0.000 0.370 126 F C 1.242 177.128 175.800 0.143 0.000 1.103 126 F CA -0.602 57.520 58.000 0.203 0.000 1.286 126 F CB 0.225 39.441 39.000 0.360 0.000 1.105 126 F HN -0.005 nan 8.300 nan 0.000 0.583 127 D N 2.731 123.209 120.400 0.130 0.000 2.338 127 D HA 0.210 4.850 4.640 -0.000 0.000 0.255 127 D C 0.594 176.760 176.300 -0.223 0.000 1.237 127 D CA 0.086 54.063 54.000 -0.038 0.000 0.883 127 D CB 1.091 41.833 40.800 -0.097 0.000 1.087 127 D HN 0.601 nan 8.370 nan 0.000 0.485 128 A N 3.419 125.968 122.820 -0.452 0.000 2.238 128 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 128 A C 1.401 178.572 177.584 -0.687 0.000 1.177 128 A CA 0.826 52.173 52.037 -1.149 0.000 0.804 128 A CB -0.601 17.831 19.000 -0.947 0.000 0.823 128 A HN 0.901 nan 8.150 nan 0.000 0.482 129 G N -0.568 108.002 108.800 -0.383 0.000 2.575 129 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 129 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 129 G C 0.872 175.621 174.900 -0.252 0.000 1.264 129 G CA 1.130 46.072 45.100 -0.264 0.000 0.935 129 G HN 1.388 nan 8.290 nan 0.000 0.568 130 T N -3.932 110.463 114.554 -0.265 0.000 3.069 130 T HA 0.413 4.763 4.350 -0.000 0.000 0.252 130 T C 1.029 175.374 174.700 -0.592 0.000 1.053 130 T CA 1.380 63.243 62.100 -0.395 0.000 0.964 130 T CB 0.053 68.647 68.868 -0.456 0.000 1.005 130 T HN 0.843 nan 8.240 nan 0.000 0.532 131 H N 0.140 119.152 119.070 -0.097 0.000 2.777 131 H HA 0.503 5.059 4.556 -0.000 0.000 0.244 131 H C 1.242 176.542 175.328 -0.045 0.000 1.185 131 H CA -0.362 55.653 56.048 -0.055 0.000 0.945 131 H CB 0.488 30.231 29.762 -0.031 0.000 1.994 131 H HN 0.383 nan 8.280 nan 0.000 0.638 132 G N 0.702 109.472 108.800 -0.050 0.000 2.338 132 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.296 132 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.296 132 G C 0.155 175.139 174.900 0.141 0.000 1.040 132 G CA 0.605 45.688 45.100 -0.027 0.000 1.004 132 G HN 0.534 nan 8.290 nan 0.000 0.509 133 F N -2.776 117.202 119.950 0.047 0.000 2.746 133 F HA -0.188 4.339 4.527 -0.000 0.000 0.315 133 F C 1.033 176.847 175.800 0.023 0.000 0.666 133 F CA 0.645 58.643 58.000 -0.003 0.000 1.381 133 F CB -1.895 37.152 39.000 0.078 0.000 1.739 133 F HN 0.613 nan 8.300 nan 0.000 0.322 134 N N 1.455 120.265 118.700 0.184 0.000 2.399 134 N HA 0.515 5.255 4.740 -0.000 0.000 0.259 134 N C 0.841 176.391 175.510 0.068 0.000 1.160 134 N CA 0.749 53.882 53.050 0.138 0.000 0.946 134 N CB 1.191 39.735 38.487 0.096 0.000 1.156 134 N HN 0.265 nan 8.380 nan 0.000 0.489 135 A N 3.406 126.254 122.820 0.046 0.000 2.119 135 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 135 A C 0.890 178.468 177.584 -0.010 0.000 1.153 135 A CA 0.797 52.825 52.037 -0.015 0.000 0.692 135 A CB -0.423 18.539 19.000 -0.063 0.000 0.799 135 A HN 0.877 nan 8.150 nan 0.000 0.458 136 Q N -1.844 117.957 119.800 0.002 0.000 2.416 136 Q HA -0.179 4.161 4.340 -0.000 0.000 0.235 136 Q C 0.129 176.125 176.000 -0.007 0.000 0.773 136 Q CA 1.138 56.927 55.803 -0.023 0.000 1.286 136 Q CB -2.495 26.203 28.738 -0.067 0.000 1.556 136 Q HN 0.588 nan 8.270 nan 0.000 0.650 137 T N -0.791 113.769 114.554 0.010 0.000 2.932 137 T HA 0.490 4.840 4.350 -0.000 0.000 0.318 137 T C -2.910 171.815 174.700 0.042 0.000 1.265 137 T CA -1.791 60.317 62.100 0.012 0.000 1.036 137 T CB 1.828 70.689 68.868 -0.011 0.000 1.209 137 T HN -0.252 nan 8.240 nan 0.000 0.484 138 P HA 0.220 nan 4.420 nan 0.000 0.267 138 P C 0.325 177.675 177.300 0.083 0.000 1.209 138 P CA -0.104 63.070 63.100 0.124 0.000 0.763 138 P CB 0.325 32.094 31.700 0.115 0.000 0.816 139 M N 1.010 120.695 119.600 0.141 0.000 2.331 139 M HA 0.056 4.536 4.480 -0.000 0.000 0.266 139 M C 1.686 177.951 176.300 -0.058 0.000 1.055 139 M CA 0.266 55.444 55.300 -0.204 0.000 1.048 139 M CB -0.653 31.546 32.600 -0.670 0.000 1.460 139 M HN 0.513 nan 8.290 nan 0.000 0.519 140 W N 2.820 124.269 121.300 0.247 0.000 2.317 140 W HA -0.233 4.427 4.660 0.000 0.000 0.318 140 W C 1.434 178.068 176.519 0.192 0.000 1.227 140 W CA 2.028 59.582 57.345 0.348 0.000 1.269 140 W CB -0.154 29.499 29.460 0.321 0.000 1.155 140 W HN 0.337 nan 8.180 nan 0.000 0.484 141 E N 0.129 120.485 120.200 0.261 0.000 2.077 141 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 141 E C 1.983 178.580 176.600 -0.004 0.000 0.989 141 E CA 1.656 58.125 56.400 0.116 0.000 0.800 141 E CB -0.325 29.465 29.700 0.149 0.000 0.746 141 E HN -0.008 nan 8.360 nan 0.000 0.452 142 K N 0.704 121.076 120.400 -0.046 0.000 2.009 142 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 142 K C 1.835 178.426 176.600 -0.016 0.000 1.049 142 K CA 1.532 57.773 56.287 -0.076 0.000 0.929 142 K CB -0.573 31.822 32.500 -0.176 0.000 0.714 142 K HN 0.104 nan 8.250 nan 0.000 0.440 143 Y N 1.293 121.574 120.300 -0.032 0.000 2.256 143 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 143 Y C 2.272 178.078 175.900 -0.155 0.000 1.155 143 Y CA 1.136 59.193 58.100 -0.072 0.000 1.203 143 Y CB -0.585 37.841 38.460 -0.057 0.000 0.980 143 Y HN 0.208 nan 8.280 nan 0.000 0.530 144 Q N 0.157 119.900 119.800 -0.093 0.000 2.084 144 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 144 Q C 2.305 178.296 176.000 -0.014 0.000 0.978 144 Q CA 1.260 56.989 55.803 -0.123 0.000 0.844 144 Q CB -0.473 28.164 28.738 -0.169 0.000 0.898 144 Q HN 0.495 nan 8.270 nan 0.000 0.426 145 R N -0.202 120.299 120.500 0.002 0.000 2.081 145 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 145 R C 2.428 178.743 176.300 0.025 0.000 1.131 145 R CA 1.278 57.389 56.100 0.019 0.000 0.960 145 R CB -0.265 30.044 30.300 0.015 0.000 0.856 145 R HN 0.283 nan 8.270 nan 0.000 0.436 146 M N 0.508 120.123 119.600 0.025 0.000 2.086 146 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 146 M C 2.309 178.620 176.300 0.017 0.000 1.067 146 M CA 1.673 56.971 55.300 -0.002 0.000 1.116 146 M CB -0.355 32.229 32.600 -0.026 0.000 1.348 146 M HN 0.128 nan 8.290 nan 0.000 0.407 147 L N 0.068 121.317 121.223 0.043 0.000 2.042 147 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 147 L C 2.315 179.286 176.870 0.168 0.000 1.076 147 L CA 1.203 56.119 54.840 0.126 0.000 0.749 147 L CB -0.864 41.290 42.059 0.158 0.000 0.893 147 L HN 0.389 nan 8.230 nan 0.000 0.432 148 N N -0.079 118.692 118.700 0.119 0.000 2.104 148 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 148 N C 1.649 177.208 175.510 0.082 0.000 1.024 148 N CA 1.441 54.552 53.050 0.102 0.000 0.853 148 N CB -0.131 38.393 38.487 0.062 0.000 1.008 148 N HN 0.062 nan 8.380 nan 0.000 0.424 149 V N -0.774 119.181 119.914 0.067 0.000 2.379 149 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 149 V C 1.903 178.042 176.094 0.075 0.000 1.044 149 V CA 1.451 63.784 62.300 0.054 0.000 1.036 149 V CB -0.749 31.096 31.823 0.036 0.000 0.664 149 V HN 0.460 nan 8.190 nan 0.000 0.453 150 W N 0.929 122.134 121.300 -0.159 0.000 2.355 150 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 150 W C 2.566 178.954 176.519 -0.218 0.000 1.206 150 W CA 1.796 58.989 57.345 -0.253 0.000 1.284 150 W CB -0.556 28.658 29.460 -0.409 0.000 1.145 150 W HN 0.321 nan 8.180 nan 0.000 0.502 151 H N -0.339 118.608 119.070 -0.205 0.000 2.524 151 H HA 0.121 4.677 4.556 -0.000 0.000 0.282 151 H C 2.032 177.234 175.328 -0.210 0.000 1.016 151 H CA 1.393 57.222 56.048 -0.363 0.000 1.270 151 H CB -0.781 28.846 29.762 -0.226 0.000 1.394 151 H HN 0.268 nan 8.280 nan 0.000 0.568 152 A N 0.328 123.138 122.820 -0.018 0.000 2.169 152 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 152 A C 1.231 178.794 177.584 -0.035 0.000 1.153 152 A CA -0.182 51.845 52.037 -0.016 0.000 0.756 152 A CB -0.267 18.738 19.000 0.007 0.000 0.813 152 A HN 0.268 nan 8.150 nan 0.000 0.471 153 C N 1.928 121.188 119.300 -0.067 0.000 2.648 153 C HA 0.210 4.670 4.460 -0.000 0.000 0.415 153 C C -0.252 174.698 174.990 -0.066 0.000 1.366 153 C CA -0.571 58.414 59.018 -0.055 0.000 1.756 153 C CB 0.272 27.984 27.740 -0.047 0.000 2.549 153 C HN 0.509 nan 8.230 nan 0.000 0.597 154 P HA -0.151 nan 4.420 nan 0.000 0.219 154 P C 0.375 177.671 177.300 -0.007 0.000 1.146 154 P CA 1.342 64.431 63.100 -0.017 0.000 0.808 154 P CB 0.362 32.062 31.700 -0.001 0.000 0.779 155 R N -0.131 120.372 120.500 0.005 0.000 2.599 155 R HA 0.272 4.611 4.340 -0.000 0.000 0.295 155 R C 0.646 176.950 176.300 0.007 0.000 0.963 155 R CA -0.392 55.734 56.100 0.044 0.000 0.883 155 R CB 1.260 31.614 30.300 0.091 0.000 1.171 155 R HN -0.194 nan 8.270 nan 0.000 0.450 156 Q N 1.662 121.465 119.800 0.004 0.000 2.384 156 Q HA 0.135 4.475 4.340 -0.000 0.000 0.207 156 Q C -0.747 175.172 176.000 -0.134 0.000 0.904 156 Q CA 0.562 56.259 55.803 -0.176 0.000 0.933 156 Q CB 0.616 28.992 28.738 -0.604 0.000 1.077 156 Q HN 0.489 nan 8.270 nan 0.000 0.522 157 Y N -0.861 119.474 120.300 0.059 0.000 2.562 157 Y HA 0.293 4.843 4.550 -0.000 0.000 0.343 157 Y C -0.134 175.679 175.900 -0.145 0.000 1.025 157 Y CA -1.294 56.733 58.100 -0.122 0.000 1.082 157 Y CB 1.234 39.520 38.460 -0.289 0.000 1.264 157 Y HN 0.100 nan 8.280 nan 0.000 0.478 158 H N 0.474 119.657 119.070 0.187 0.000 2.750 158 H HA -0.156 4.400 4.556 -0.000 0.000 0.327 158 H C -1.049 174.324 175.328 0.074 0.000 1.199 158 H CA 0.076 56.188 56.048 0.107 0.000 1.149 158 H CB -1.694 28.129 29.762 0.101 0.000 1.543 158 H HN 0.527 nan 8.280 nan 0.000 0.427 159 L N 0.991 122.270 121.223 0.093 0.000 2.417 159 L HA 0.164 4.504 4.340 -0.000 0.000 0.268 159 L C 1.383 178.288 176.870 0.058 0.000 1.158 159 L CA -0.045 54.834 54.840 0.065 0.000 0.819 159 L CB 0.898 42.974 42.059 0.028 0.000 1.112 159 L HN 0.441 nan 8.230 nan 0.000 0.458 160 S N 1.476 117.204 115.700 0.047 0.000 2.600 160 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 160 S C 1.072 175.688 174.600 0.026 0.000 1.325 160 S CA -0.174 58.046 58.200 0.032 0.000 1.002 160 S CB 1.480 64.696 63.200 0.027 0.000 0.921 160 S HN 0.699 nan 8.310 nan 0.000 0.554 161 A N 1.966 124.798 122.820 0.020 0.000 1.972 161 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 161 A C 1.932 179.529 177.584 0.022 0.000 1.169 161 A CA 1.813 53.865 52.037 0.025 0.000 0.635 161 A CB -1.337 17.673 19.000 0.016 0.000 0.810 161 A HN 0.887 nan 8.150 nan 0.000 0.446 162 N N 0.028 118.738 118.700 0.017 0.000 2.106 162 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 162 N C 1.668 177.186 175.510 0.013 0.000 1.029 162 N CA 1.641 54.699 53.050 0.014 0.000 0.848 162 N CB -0.292 38.203 38.487 0.012 0.000 1.007 162 N HN 0.652 nan 8.380 nan 0.000 0.423 163 E N 0.411 120.621 120.200 0.017 0.000 2.051 163 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 163 E C 1.897 178.501 176.600 0.006 0.000 0.991 163 E CA 0.820 57.231 56.400 0.019 0.000 0.799 163 E CB -0.161 29.557 29.700 0.030 0.000 0.748 163 E HN 0.343 nan 8.360 nan 0.000 0.449 164 I N 1.369 121.940 120.570 0.001 0.000 2.118 164 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 164 I C 1.939 178.040 176.117 -0.027 0.000 1.070 164 I CA 1.552 62.838 61.300 -0.023 0.000 1.327 164 I CB -0.439 37.567 38.000 0.011 0.000 1.034 164 I HN 0.118 nan 8.210 nan 0.000 0.405 165 N N 0.114 118.812 118.700 -0.003 0.000 2.166 165 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 165 N C 1.855 177.359 175.510 -0.009 0.000 1.019 165 N CA 0.959 54.007 53.050 -0.004 0.000 0.856 165 N CB -0.094 38.398 38.487 0.008 0.000 0.993 165 N HN 0.372 nan 8.380 nan 0.000 0.426 166 Q N 0.250 120.047 119.800 -0.005 0.000 2.096 166 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 166 Q C 1.853 177.846 176.000 -0.012 0.000 0.982 166 Q CA 1.141 56.942 55.803 -0.003 0.000 0.850 166 Q CB -0.082 28.660 28.738 0.006 0.000 0.901 166 Q HN 0.483 nan 8.270 nan 0.000 0.422 167 I N 0.660 121.213 120.570 -0.029 0.000 2.162 167 I HA -0.244 3.926 4.170 -0.000 0.000 0.238 167 I C 2.407 178.479 176.117 -0.074 0.000 1.076 167 I CA 1.010 62.275 61.300 -0.057 0.000 1.353 167 I CB -0.467 37.467 38.000 -0.110 0.000 1.063 167 I HN 0.270 nan 8.210 nan 0.000 0.408 168 I N -0.761 119.755 120.570 -0.089 0.000 2.423 168 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 168 I C 1.787 177.888 176.117 -0.026 0.000 1.151 168 I CA 1.704 62.965 61.300 -0.066 0.000 1.421 168 I CB -0.643 37.318 38.000 -0.065 0.000 1.079 168 I HN 0.250 nan 8.210 nan 0.000 0.431 169 N N 1.998 120.686 118.700 -0.020 0.000 2.446 169 N HA 0.170 4.910 4.740 -0.000 0.000 0.179 169 N C 1.210 176.717 175.510 -0.005 0.000 1.054 169 N CA 0.804 53.849 53.050 -0.009 0.000 0.905 169 N CB -0.144 38.340 38.487 -0.005 0.000 0.973 169 N HN 0.537 nan 8.380 nan 0.000 0.448 170 A N 0.000 122.816 122.820 -0.006 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.038 52.037 0.001 0.000 0.836 170 A CB 0.000 19.001 19.000 0.002 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486