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_P 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 0.000 175.989 176.000 -0.019 0.000 1.003 3 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 E N 0.966 121.150 120.200 -0.027 0.000 2.413 4 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 4 E C -0.184 176.406 176.600 -0.017 0.000 1.015 4 E CA 0.111 56.500 56.400 -0.019 0.000 0.916 4 E CB 0.991 30.677 29.700 -0.023 0.000 0.947 4 E HN 0.224 nan 8.360 nan 0.000 0.440 5 S N 2.288 117.987 115.700 -0.002 0.000 2.579 5 S HA -0.042 4.428 4.470 -0.000 0.000 0.275 5 S C 1.391 175.995 174.600 0.007 0.000 1.345 5 S CA 0.192 58.399 58.200 0.012 0.000 1.031 5 S CB 0.847 64.059 63.200 0.020 0.000 0.892 5 S HN 0.711 nan 8.310 nan 0.000 0.529 6 T N 3.151 117.719 114.554 0.023 0.000 2.849 6 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 6 T C 1.814 176.530 174.700 0.027 0.000 1.066 6 T CA 1.574 63.688 62.100 0.024 0.000 1.130 6 T CB -0.438 68.465 68.868 0.058 0.000 0.864 6 T HN 0.677 nan 8.240 nan 0.000 0.481 7 M N 1.045 120.664 119.600 0.031 0.000 2.267 7 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 7 M C 1.838 178.149 176.300 0.018 0.000 1.063 7 M CA 1.627 56.944 55.300 0.029 0.000 1.090 7 M CB -0.423 32.196 32.600 0.031 0.000 1.392 7 M HN 0.381 nan 8.290 nan 0.000 0.422 8 E N 0.464 120.670 120.200 0.011 0.000 2.465 8 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 8 E C 0.397 176.996 176.600 -0.002 0.000 1.053 8 E CA -0.331 56.071 56.400 0.004 0.000 0.869 8 E CB -0.123 29.577 29.700 0.000 0.000 0.977 8 E HN 0.537 nan 8.360 nan 0.000 0.483 9 M N 0.672 120.271 119.600 -0.001 0.000 2.250 9 M HA 0.116 4.596 4.480 -0.000 0.000 0.325 9 M C 0.584 176.881 176.300 -0.005 0.000 1.084 9 M CA -0.050 55.246 55.300 -0.007 0.000 1.161 9 M CB 0.370 32.966 32.600 -0.005 0.000 1.481 9 M HN -0.152 nan 8.290 nan 0.000 0.449 10 T N -0.395 114.154 114.554 -0.009 0.000 2.816 10 T HA 0.256 4.606 4.350 -0.000 0.000 0.282 10 T C 0.801 175.497 174.700 -0.006 0.000 0.993 10 T CA -0.536 61.560 62.100 -0.008 0.000 0.994 10 T CB 0.603 69.465 68.868 -0.011 0.000 1.025 10 T HN 0.779 nan 8.240 nan 0.000 0.529 11 N N 0.620 119.317 118.700 -0.006 0.000 2.188 11 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 11 N C 2.204 177.710 175.510 -0.007 0.000 1.018 11 N CA 1.406 54.453 53.050 -0.005 0.000 0.858 11 N CB -1.027 37.457 38.487 -0.005 0.000 0.989 11 N HN 0.817 nan 8.380 nan 0.000 0.426 12 A N 1.034 123.848 122.820 -0.010 0.000 1.908 12 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 12 A C 2.120 179.694 177.584 -0.016 0.000 1.181 12 A CA 1.494 53.524 52.037 -0.013 0.000 0.627 12 A CB -0.615 18.376 19.000 -0.015 0.000 0.818 12 A HN 0.373 nan 8.150 nan 0.000 0.445 13 Q N -0.860 118.931 119.800 -0.016 0.000 2.119 13 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 13 Q C 2.364 178.358 176.000 -0.010 0.000 0.972 13 Q CA 1.222 57.013 55.803 -0.019 0.000 0.847 13 Q CB -0.179 28.546 28.738 -0.022 0.000 0.903 13 Q HN 0.580 nan 8.270 nan 0.000 0.433 14 R N 0.252 120.752 120.500 0.000 0.000 2.081 14 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 14 R C 2.261 178.569 176.300 0.013 0.000 1.131 14 R CA 0.960 57.068 56.100 0.014 0.000 0.960 14 R CB -0.517 29.789 30.300 0.010 0.000 0.856 14 R HN 0.204 nan 8.270 nan 0.000 0.436 15 L N 1.300 122.523 121.223 0.000 0.000 2.056 15 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 15 L C 2.136 178.997 176.870 -0.015 0.000 1.078 15 L CA 1.407 56.245 54.840 -0.003 0.000 0.749 15 L CB -0.364 41.691 42.059 -0.008 0.000 0.901 15 L HN 0.068 nan 8.230 nan 0.000 0.433 16 I N -1.067 119.486 120.570 -0.027 0.000 2.118 16 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 16 I C 2.393 178.464 176.117 -0.077 0.000 1.070 16 I CA 1.599 62.869 61.300 -0.049 0.000 1.327 16 I CB -0.365 37.605 38.000 -0.050 0.000 1.034 16 I HN 0.249 nan 8.210 nan 0.000 0.405 17 L N -0.300 120.886 121.223 -0.062 0.000 2.046 17 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 17 L C 2.766 179.587 176.870 -0.081 0.000 1.077 17 L CA 1.541 56.318 54.840 -0.105 0.000 0.747 17 L CB -0.555 41.517 42.059 0.022 0.000 0.896 17 L HN 0.272 nan 8.230 nan 0.000 0.432 18 S N 0.132 115.863 115.700 0.052 0.000 2.356 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 18 S C 1.875 176.503 174.600 0.047 0.000 1.032 18 S CA 1.685 59.956 58.200 0.119 0.000 1.005 18 S CB -0.247 62.996 63.200 0.072 0.000 0.867 18 S HN 0.433 nan 8.310 nan 0.000 0.449 19 N N 1.414 120.103 118.700 -0.017 0.000 2.104 19 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 19 N C 1.933 177.386 175.510 -0.095 0.000 1.024 19 N CA 1.416 54.441 53.050 -0.042 0.000 0.853 19 N CB -0.651 37.808 38.487 -0.046 0.000 1.008 19 N HN 0.633 nan 8.380 nan 0.000 0.424 20 Q N -0.476 119.211 119.800 -0.188 0.000 2.096 20 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 20 Q C 1.657 177.458 176.000 -0.332 0.000 0.982 20 Q CA 1.331 56.955 55.803 -0.299 0.000 0.850 20 Q CB -0.269 28.208 28.738 -0.435 0.000 0.901 20 Q HN 0.489 nan 8.270 nan 0.000 0.422 21 Y N 0.941 121.205 120.300 -0.061 0.000 2.293 21 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 21 Y C 2.122 177.987 175.900 -0.059 0.000 1.137 21 Y CA 0.902 58.968 58.100 -0.058 0.000 1.202 21 Y CB -0.169 38.315 38.460 0.040 0.000 0.990 21 Y HN 0.009 nan 8.280 nan 0.000 0.537 22 K N -0.382 120.065 120.400 0.077 0.000 2.026 22 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 22 K C 2.058 178.649 176.600 -0.016 0.000 1.048 22 K CA 1.878 58.188 56.287 0.038 0.000 0.929 22 K CB -0.293 32.221 32.500 0.024 0.000 0.713 22 K HN 0.318 nan 8.250 nan 0.000 0.439 23 M N -0.013 119.547 119.600 -0.067 0.000 2.200 23 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 23 M C 2.226 178.448 176.300 -0.131 0.000 1.066 23 M CA 1.466 56.715 55.300 -0.086 0.000 1.127 23 M CB -0.217 32.326 32.600 -0.095 0.000 1.379 23 M HN 0.156 nan 8.290 nan 0.000 0.420 24 M N -0.614 118.839 119.600 -0.244 0.000 2.159 24 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 24 M C 2.049 178.142 176.300 -0.345 0.000 1.063 24 M CA 1.609 56.631 55.300 -0.463 0.000 1.110 24 M CB -0.701 31.343 32.600 -0.928 0.000 1.374 24 M HN 0.225 nan 8.290 nan 0.000 0.411 25 T N 0.612 115.100 114.554 -0.111 0.000 2.746 25 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 25 T C 1.757 176.503 174.700 0.075 0.000 1.039 25 T CA 1.338 63.521 62.100 0.139 0.000 1.142 25 T CB -0.182 68.788 68.868 0.169 0.000 0.866 25 T HN 0.362 nan 8.240 nan 0.000 0.444 26 M N 0.476 120.088 119.600 0.021 0.000 2.080 26 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 26 M C 2.176 178.485 176.300 0.015 0.000 1.068 26 M CA 1.710 57.019 55.300 0.015 0.000 1.109 26 M CB -0.587 32.011 32.600 -0.004 0.000 1.342 26 M HN 0.175 nan 8.290 nan 0.000 0.405 27 L N -0.940 120.279 121.223 -0.007 0.000 2.217 27 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 27 L C 0.597 177.489 176.870 0.037 0.000 1.107 27 L CA 0.588 55.428 54.840 -0.001 0.000 0.783 27 L CB -0.143 41.897 42.059 -0.031 0.000 0.919 27 L HN 0.239 nan 8.230 nan 0.000 0.442 28 D N -1.035 119.413 120.400 0.081 0.000 2.772 28 D HA 0.118 4.758 4.640 -0.000 0.000 0.326 28 D C -1.715 174.706 176.300 0.202 0.000 1.207 28 D CA -1.629 52.464 54.000 0.156 0.000 0.777 28 D CB 0.676 41.621 40.800 0.241 0.000 1.169 28 D HN -0.104 nan 8.370 nan 0.000 0.506 29 P HA -0.115 nan 4.420 nan 0.000 0.222 29 P C 1.314 178.664 177.300 0.083 0.000 1.147 29 P CA 0.603 63.768 63.100 0.108 0.000 0.790 29 P CB 0.290 32.031 31.700 0.068 0.000 0.780 30 A N 0.577 123.438 122.820 0.068 0.000 1.978 30 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 30 A C 1.898 179.483 177.584 0.002 0.000 1.170 30 A CA 1.479 53.536 52.037 0.034 0.000 0.636 30 A CB -1.013 18.005 19.000 0.031 0.000 0.810 30 A HN 0.170 nan 8.150 nan 0.000 0.448 31 N N -0.516 118.186 118.700 0.004 0.000 2.279 31 N HA 0.322 5.062 4.740 -0.000 0.000 0.226 31 N C 1.255 176.599 175.510 -0.277 0.000 1.126 31 N CA 0.688 53.625 53.050 -0.187 0.000 0.846 31 N CB 0.379 38.682 38.487 -0.308 0.000 1.050 31 N HN 0.428 nan 8.380 nan 0.000 0.502 32 A N 0.974 123.779 122.820 -0.024 0.000 1.978 32 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 32 A C 2.103 179.670 177.584 -0.028 0.000 1.170 32 A CA 1.406 53.484 52.037 0.068 0.000 0.636 32 A CB -0.309 18.738 19.000 0.078 0.000 0.810 32 A HN 0.448 nan 8.150 nan 0.000 0.448 33 E N -0.113 120.036 120.200 -0.085 0.000 2.058 33 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 33 E C 2.283 178.802 176.600 -0.136 0.000 0.997 33 E CA 1.394 57.744 56.400 -0.085 0.000 0.801 33 E CB -0.230 29.424 29.700 -0.077 0.000 0.746 33 E HN 0.649 nan 8.360 nan 0.000 0.450 34 R N -0.725 119.620 120.500 -0.259 0.000 2.081 34 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 34 R C 2.103 178.253 176.300 -0.250 0.000 1.131 34 R CA 1.775 57.689 56.100 -0.309 0.000 0.960 34 R CB -0.344 29.671 30.300 -0.474 0.000 0.856 34 R HN 0.253 nan 8.270 nan 0.000 0.436 35 Y N 0.116 120.400 120.300 -0.027 0.000 2.263 35 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 35 Y C 2.463 178.298 175.900 -0.109 0.000 1.130 35 Y CA 1.101 59.184 58.100 -0.029 0.000 1.179 35 Y CB -0.580 37.955 38.460 0.124 0.000 0.998 35 Y HN 0.074 nan 8.280 nan 0.000 0.532 36 R N 1.284 121.820 120.500 0.060 0.000 2.092 36 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 36 R C 2.361 178.632 176.300 -0.048 0.000 1.119 36 R CA 1.471 57.581 56.100 0.018 0.000 0.970 36 R CB -0.425 29.887 30.300 0.021 0.000 0.864 36 R HN 0.316 nan 8.270 nan 0.000 0.440 37 R N 0.035 120.491 120.500 -0.073 0.000 2.073 37 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 37 R C 2.057 178.277 176.300 -0.134 0.000 1.134 37 R CA 1.899 57.953 56.100 -0.078 0.000 0.952 37 R CB -0.440 29.818 30.300 -0.071 0.000 0.850 37 R HN 0.317 nan 8.270 nan 0.000 0.433 38 L N 0.658 121.722 121.223 -0.266 0.000 2.093 38 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 38 L C 2.921 179.536 176.870 -0.425 0.000 1.085 38 L CA 1.494 56.068 54.840 -0.444 0.000 0.755 38 L CB -0.526 41.005 42.059 -0.880 0.000 0.904 38 L HN 0.407 nan 8.230 nan 0.000 0.435 39 Q N -0.279 119.315 119.800 -0.344 0.000 2.061 39 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 39 Q C 2.076 178.035 176.000 -0.069 0.000 0.984 39 Q CA 2.399 58.164 55.803 -0.064 0.000 0.846 39 Q CB -0.035 28.728 28.738 0.041 0.000 0.902 39 Q HN 0.456 nan 8.270 nan 0.000 0.421 40 T N 1.051 115.546 114.554 -0.097 0.000 2.746 40 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 40 T C 1.789 176.346 174.700 -0.239 0.000 1.039 40 T CA 1.388 63.405 62.100 -0.138 0.000 1.142 40 T CB -0.204 68.611 68.868 -0.087 0.000 0.866 40 T HN 0.268 nan 8.240 nan 0.000 0.444 41 I N 0.711 121.191 120.570 -0.150 0.000 2.163 41 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 41 I C 2.171 178.218 176.117 -0.117 0.000 1.085 41 I CA 0.980 62.214 61.300 -0.111 0.000 1.347 41 I CB -0.311 37.694 38.000 0.009 0.000 1.044 41 I HN 0.191 nan 8.210 nan 0.000 0.408 42 I N 0.552 121.085 120.570 -0.061 0.000 2.202 42 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 42 I C 2.480 178.570 176.117 -0.046 0.000 1.091 42 I CA 1.660 62.957 61.300 -0.005 0.000 1.368 42 I CB -1.355 36.700 38.000 0.092 0.000 1.058 42 I HN 0.317 nan 8.210 nan 0.000 0.410 43 E N 0.565 120.722 120.200 -0.071 0.000 2.085 43 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 43 E C 2.199 178.717 176.600 -0.136 0.000 0.994 43 E CA 1.086 57.438 56.400 -0.081 0.000 0.801 43 E CB -0.086 29.572 29.700 -0.071 0.000 0.743 43 E HN 0.449 nan 8.360 nan 0.000 0.453 44 R N -0.385 119.951 120.500 -0.274 0.000 2.297 44 R HA 0.068 4.408 4.340 -0.000 0.000 0.197 44 R C 0.843 176.998 176.300 -0.242 0.000 0.943 44 R CA 0.471 56.356 56.100 -0.358 0.000 1.038 44 R CB 0.360 30.162 30.300 -0.830 0.000 0.957 44 R HN 0.177 nan 8.270 nan 0.000 0.484 45 G N 1.828 110.529 108.800 -0.166 0.000 2.350 45 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.298 45 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.298 45 G C -0.585 174.372 174.900 0.095 0.000 1.037 45 G CA -0.122 44.962 45.100 -0.026 0.000 1.074 45 G HN 0.250 nan 8.290 nan 0.000 0.511 46 Y N 0.536 120.842 120.300 0.009 0.000 2.637 46 Y HA 0.346 4.896 4.550 -0.000 0.000 0.350 46 Y C 1.877 177.781 175.900 0.008 0.000 1.069 46 Y CA -0.377 57.726 58.100 0.005 0.000 1.397 46 Y CB 0.535 38.994 38.460 -0.001 0.000 1.163 46 Y HN 0.187 nan 8.280 nan 0.000 0.527 47 G N 3.170 112.064 108.800 0.156 0.000 2.422 47 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 47 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 47 G C 1.623 176.561 174.900 0.063 0.000 1.146 47 G CA 0.573 45.726 45.100 0.087 0.000 0.769 47 G HN 0.604 nan 8.290 nan 0.000 0.547 48 L N 0.422 121.671 121.223 0.042 0.000 1.989 48 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 48 L C 2.795 179.687 176.870 0.035 0.000 1.071 48 L CA 2.138 56.989 54.840 0.019 0.000 0.749 48 L CB -0.760 41.289 42.059 -0.016 0.000 0.890 48 L HN 0.187 nan 8.230 nan 0.000 0.431 49 Q N -1.283 118.552 119.800 0.058 0.000 2.224 49 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 49 Q C 2.156 178.200 176.000 0.073 0.000 0.970 49 Q CA 1.754 57.596 55.803 0.065 0.000 0.865 49 Q CB -0.297 28.499 28.738 0.097 0.000 0.922 49 Q HN 0.527 nan 8.270 nan 0.000 0.445 50 M N -0.432 119.220 119.600 0.085 0.000 2.159 50 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 50 M C 2.197 178.542 176.300 0.075 0.000 1.063 50 M CA 1.408 56.758 55.300 0.082 0.000 1.110 50 M CB -0.222 32.425 32.600 0.077 0.000 1.374 50 M HN 0.143 nan 8.290 nan 0.000 0.411 51 R N 1.041 121.576 120.500 0.059 0.000 2.096 51 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 51 R C 1.612 177.941 176.300 0.049 0.000 1.127 51 R CA 1.843 57.973 56.100 0.050 0.000 0.968 51 R CB -0.221 30.099 30.300 0.033 0.000 0.861 51 R HN 0.447 nan 8.270 nan 0.000 0.440 52 E N 0.651 120.875 120.200 0.040 0.000 2.110 52 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 52 E C 2.147 178.770 176.600 0.038 0.000 0.988 52 E CA 1.332 57.748 56.400 0.027 0.000 0.804 52 E CB -0.107 29.603 29.700 0.016 0.000 0.745 52 E HN 0.374 nan 8.360 nan 0.000 0.458 53 L N 1.260 122.527 121.223 0.073 0.000 2.012 53 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 53 L C 2.046 179.031 176.870 0.191 0.000 1.073 53 L CA 1.054 55.969 54.840 0.124 0.000 0.748 53 L CB -0.427 41.735 42.059 0.171 0.000 0.891 53 L HN 0.112 nan 8.230 nan 0.000 0.431 54 D N -0.058 120.449 120.400 0.177 0.000 2.133 54 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 54 D C 2.190 178.592 176.300 0.171 0.000 0.997 54 D CA 1.089 55.215 54.000 0.210 0.000 0.840 54 D CB -0.186 40.682 40.800 0.113 0.000 0.947 54 D HN 0.180 nan 8.370 nan 0.000 0.452 55 R N 0.860 121.401 120.500 0.068 0.000 2.316 55 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 55 R C 1.588 177.848 176.300 -0.067 0.000 1.029 55 R CA 0.201 56.306 56.100 0.010 0.000 1.018 55 R CB -0.267 30.031 30.300 -0.004 0.000 0.888 55 R HN 0.482 nan 8.270 nan 0.000 0.471 56 E N -0.364 119.739 120.200 -0.162 0.000 2.427 56 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 56 E C -0.475 175.717 176.600 -0.680 0.000 1.028 56 E CA 0.394 56.532 56.400 -0.437 0.000 0.864 56 E CB 0.092 29.427 29.700 -0.608 0.000 0.813 56 E HN 0.083 nan 8.360 nan 0.000 0.514 57 F N 0.577 120.526 119.950 -0.001 0.000 2.444 57 F HA 0.455 4.982 4.527 -0.000 0.000 0.342 57 F C 0.906 176.693 175.800 -0.020 0.000 1.121 57 F CA -0.847 57.148 58.000 -0.008 0.000 0.997 57 F CB 1.716 40.714 39.000 -0.003 0.000 1.130 57 F HN -0.219 nan 8.300 nan 0.000 0.454 58 G N 1.453 110.310 108.800 0.095 0.000 2.705 58 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 58 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 58 G C -1.433 173.485 174.900 0.029 0.000 1.315 58 G CA -0.450 44.668 45.100 0.030 0.000 1.045 58 G HN 0.507 nan 8.290 nan 0.000 0.517 59 E N -0.846 119.345 120.200 -0.015 0.000 2.321 59 E HA 0.418 4.768 4.350 -0.000 0.000 0.278 59 E C -2.364 174.197 176.600 -0.065 0.000 0.902 59 E CA -0.802 55.580 56.400 -0.031 0.000 0.758 59 E CB 2.056 31.743 29.700 -0.022 0.000 1.213 59 E HN 0.363 nan 8.360 nan 0.000 0.426 60 L N 3.742 124.910 121.223 -0.093 0.000 2.427 60 L HA 0.420 4.760 4.340 -0.000 0.000 0.264 60 L C -0.487 176.300 176.870 -0.138 0.000 0.989 60 L CA -0.351 54.408 54.840 -0.136 0.000 0.865 60 L CB 1.077 43.006 42.059 -0.218 0.000 1.209 60 L HN 0.522 nan 8.230 nan 0.000 0.430 61 K N 2.463 122.806 120.400 -0.096 0.000 2.494 61 K HA -0.067 4.253 4.320 -0.000 0.000 0.273 61 K C 1.016 177.566 176.600 -0.084 0.000 0.970 61 K CA 0.506 56.751 56.287 -0.069 0.000 0.963 61 K CB 0.645 33.121 32.500 -0.040 0.000 0.913 61 K HN 0.685 nan 8.250 nan 0.000 0.502 62 E N 2.009 122.179 120.200 -0.051 0.000 2.070 62 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 62 E C 1.153 177.742 176.600 -0.018 0.000 1.004 62 E CA 1.430 57.810 56.400 -0.034 0.000 0.805 62 E CB 0.250 29.946 29.700 -0.007 0.000 0.744 62 E HN 0.443 nan 8.360 nan 0.000 0.451 63 E N -0.191 120.009 120.200 -0.000 0.000 2.106 63 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 63 E C 2.177 178.807 176.600 0.049 0.000 0.984 63 E CA 1.485 57.903 56.400 0.031 0.000 0.806 63 E CB -0.364 29.361 29.700 0.042 0.000 0.750 63 E HN 0.343 nan 8.360 nan 0.000 0.458 64 T N 0.916 115.477 114.554 0.013 0.000 2.737 64 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 64 T C 2.234 176.902 174.700 -0.053 0.000 1.038 64 T CA 1.288 63.392 62.100 0.006 0.000 1.144 64 T CB -0.612 68.187 68.868 -0.114 0.000 0.866 64 T HN 0.219 nan 8.240 nan 0.000 0.434 65 C N 1.576 120.760 119.300 -0.195 0.000 2.376 65 C HA -0.121 4.339 4.460 -0.000 0.000 0.275 65 C C 2.920 177.966 174.990 0.094 0.000 1.200 65 C CA 0.743 59.591 59.018 -0.283 0.000 1.756 65 C CB -1.062 26.481 27.740 -0.328 0.000 2.050 65 C HN 0.543 nan 8.230 nan 0.000 0.460 66 R N -0.051 120.503 120.500 0.089 0.000 2.096 66 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 66 R C 2.185 178.575 176.300 0.149 0.000 1.127 66 R CA 1.804 57.984 56.100 0.133 0.000 0.968 66 R CB -0.740 29.618 30.300 0.096 0.000 0.861 66 R HN 0.554 nan 8.270 nan 0.000 0.440 67 T N 1.369 116.010 114.554 0.144 0.000 2.746 67 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 67 T C 1.886 176.673 174.700 0.145 0.000 1.039 67 T CA 1.114 63.298 62.100 0.140 0.000 1.142 67 T CB -0.110 68.858 68.868 0.166 0.000 0.866 67 T HN 0.142 nan 8.240 nan 0.000 0.444 68 I N 0.461 121.165 120.570 0.223 0.000 2.179 68 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 68 I C 2.211 178.417 176.117 0.148 0.000 1.088 68 I CA 1.285 62.757 61.300 0.286 0.000 1.357 68 I CB -0.349 37.891 38.000 0.400 0.000 1.051 68 I HN 0.203 nan 8.210 nan 0.000 0.409 69 I N 0.600 121.284 120.570 0.191 0.000 2.208 69 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 69 I C 2.203 178.361 176.117 0.069 0.000 1.097 69 I CA 1.584 62.964 61.300 0.134 0.000 1.363 69 I CB -0.395 37.733 38.000 0.214 0.000 1.051 69 I HN 0.267 nan 8.210 nan 0.000 0.413 70 D N 1.016 121.488 120.400 0.120 0.000 2.144 70 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 70 D C 2.126 178.435 176.300 0.015 0.000 0.984 70 D CA 1.273 55.380 54.000 0.177 0.000 0.834 70 D CB -0.042 40.915 40.800 0.263 0.000 0.955 70 D HN 0.290 nan 8.370 nan 0.000 0.465 71 I N -0.140 120.362 120.570 -0.113 0.000 2.163 71 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 71 I C 2.510 178.337 176.117 -0.483 0.000 1.085 71 I CA 0.907 62.014 61.300 -0.323 0.000 1.347 71 I CB -0.227 37.533 38.000 -0.401 0.000 1.044 71 I HN 0.080 nan 8.210 nan 0.000 0.408 72 M N -0.230 118.986 119.600 -0.641 0.000 2.117 72 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 72 M C 2.311 178.305 176.300 -0.511 0.000 1.065 72 M CA 1.700 56.482 55.300 -0.864 0.000 1.114 72 M CB -0.489 31.329 32.600 -1.303 0.000 1.361 72 M HN 0.107 nan 8.290 nan 0.000 0.408 73 E N 0.919 120.941 120.200 -0.297 0.000 2.085 73 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 73 E C 1.896 178.349 176.600 -0.245 0.000 0.994 73 E CA 1.630 58.066 56.400 0.060 0.000 0.801 73 E CB -0.315 29.583 29.700 0.330 0.000 0.743 73 E HN 0.421 nan 8.360 nan 0.000 0.453 74 M N -1.012 118.134 119.600 -0.756 0.000 2.082 74 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 74 M C 1.593 177.298 176.300 -0.992 0.000 1.069 74 M CA 1.792 56.117 55.300 -1.625 0.000 1.102 74 M CB -0.235 31.530 32.600 -1.391 0.000 1.336 74 M HN 0.228 nan 8.290 nan 0.000 0.404 75 Y N -1.076 118.886 120.300 -0.564 0.000 2.314 75 Y HA -0.233 4.317 4.550 -0.000 0.000 0.293 75 Y C 2.456 178.198 175.900 -0.263 0.000 1.129 75 Y CA 1.900 59.762 58.100 -0.397 0.000 1.201 75 Y CB -0.705 37.543 38.460 -0.352 0.000 0.999 75 Y HN 0.487 nan 8.280 nan 0.000 0.541 76 H N -0.061 118.991 119.070 -0.030 0.000 2.290 76 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 76 H C 2.205 177.583 175.328 0.084 0.000 1.087 76 H CA 1.839 57.971 56.048 0.139 0.000 1.291 76 H CB -0.422 29.576 29.762 0.392 0.000 1.369 76 H HN 0.224 nan 8.280 nan 0.000 0.492 77 A N 0.809 123.485 122.820 -0.241 0.000 1.883 77 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 77 A C 2.744 180.158 177.584 -0.283 0.000 1.186 77 A CA 1.696 53.526 52.037 -0.346 0.000 0.624 77 A CB -1.069 17.565 19.000 -0.611 0.000 0.822 77 A HN 0.489 nan 8.150 nan 0.000 0.444 78 L N -1.583 119.424 121.223 -0.360 0.000 2.012 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 78 L C 2.806 179.639 176.870 -0.061 0.000 1.073 78 L CA 1.838 56.526 54.840 -0.253 0.000 0.748 78 L CB -0.672 41.160 42.059 -0.379 0.000 0.891 78 L HN 0.603 nan 8.230 nan 0.000 0.431 79 H N -0.419 118.591 119.070 -0.100 0.000 2.326 79 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 79 H C 2.286 177.695 175.328 0.134 0.000 1.081 79 H CA 1.868 57.924 56.048 0.013 0.000 1.334 79 H CB 0.229 29.959 29.762 -0.053 0.000 1.385 79 H HN 0.078 nan 8.280 nan 0.000 0.504 80 V N 0.532 120.532 119.914 0.144 0.000 2.324 80 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 80 V C 2.677 178.819 176.094 0.081 0.000 1.060 80 V CA 1.980 64.341 62.300 0.103 0.000 1.042 80 V CB -0.625 31.178 31.823 -0.034 0.000 0.650 80 V HN 0.392 nan 8.190 nan 0.000 0.450 81 S N -1.630 114.097 115.700 0.046 0.000 2.382 81 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 81 S C 1.473 176.120 174.600 0.079 0.000 1.027 81 S CA 1.788 60.027 58.200 0.066 0.000 0.991 81 S CB -0.409 62.809 63.200 0.031 0.000 0.823 81 S HN 0.822 nan 8.310 nan 0.000 0.469 82 W N 2.663 123.884 121.300 -0.131 0.000 2.407 82 W HA -0.146 4.514 4.660 -0.000 0.000 0.305 82 W C 2.591 179.018 176.519 -0.153 0.000 1.196 82 W CA 1.500 58.752 57.345 -0.155 0.000 1.311 82 W CB -0.721 28.603 29.460 -0.226 0.000 1.135 82 W HN 0.320 nan 8.180 nan 0.000 0.514 83 S N 0.610 116.263 115.700 -0.079 0.000 2.402 83 S HA -0.289 4.181 4.470 -0.000 0.000 0.233 83 S C 1.592 176.044 174.600 -0.246 0.000 1.030 83 S CA 1.753 59.789 58.200 -0.274 0.000 1.003 83 S CB -0.918 62.298 63.200 0.027 0.000 0.813 83 S HN 0.401 nan 8.310 nan 0.000 0.477 84 N N 1.112 119.741 118.700 -0.118 0.000 2.398 84 N HA 0.323 5.063 4.740 -0.000 0.000 0.188 84 N C 0.442 175.888 175.510 -0.108 0.000 1.122 84 N CA 0.096 53.103 53.050 -0.071 0.000 0.866 84 N CB -0.321 38.185 38.487 0.033 0.000 0.970 84 N HN 0.506 nan 8.380 nan 0.000 0.462 85 L N -0.140 120.971 121.223 -0.186 0.000 2.505 85 L HA 0.073 4.413 4.340 -0.000 0.000 0.226 85 L C 1.503 178.256 176.870 -0.196 0.000 1.211 85 L CA 0.093 54.829 54.840 -0.174 0.000 0.828 85 L CB 0.369 42.303 42.059 -0.208 0.000 1.331 85 L HN -0.050 nan 8.230 nan 0.000 0.513 86 Q N -1.162 118.545 119.800 -0.155 0.000 2.330 86 Q HA 0.076 4.416 4.340 -0.000 0.000 0.254 86 Q C -0.231 175.691 176.000 -0.130 0.000 0.777 86 Q CA 0.151 55.857 55.803 -0.160 0.000 0.972 86 Q CB 0.588 29.257 28.738 -0.115 0.000 1.236 86 Q HN 0.464 nan 8.270 nan 0.000 0.508 87 D N 2.270 122.614 120.400 -0.094 0.000 2.455 87 D HA 0.068 4.708 4.640 -0.000 0.000 0.234 87 D C -0.768 175.484 176.300 -0.079 0.000 1.224 87 D CA 0.156 54.115 54.000 -0.069 0.000 0.999 87 D CB 0.190 40.965 40.800 -0.043 0.000 1.072 87 D HN 0.316 nan 8.370 nan 0.000 0.514 88 Q N 1.505 121.241 119.800 -0.106 0.000 2.288 88 Q HA 0.135 4.475 4.340 -0.000 0.000 0.254 88 Q C 0.329 176.327 176.000 -0.004 0.000 0.932 88 Q CA -0.565 55.194 55.803 -0.072 0.000 0.902 88 Q CB 0.902 29.558 28.738 -0.137 0.000 1.203 88 Q HN 0.069 nan 8.270 nan 0.000 0.415 89 Q N 1.014 120.832 119.800 0.030 0.000 2.177 89 Q HA -0.014 4.326 4.340 -0.000 0.000 0.148 89 Q C -0.354 175.678 176.000 0.053 0.000 0.817 89 Q CA 0.330 56.153 55.803 0.034 0.000 1.023 89 Q CB -0.991 27.770 28.738 0.037 0.000 1.514 89 Q HN 0.621 nan 8.270 nan 0.000 0.352 90 S N 0.073 115.800 115.700 0.044 0.000 3.206 90 S HA -0.243 4.227 4.470 -0.000 0.000 0.317 90 S C 0.508 175.205 174.600 0.162 0.000 0.680 90 S CA 0.101 58.346 58.200 0.076 0.000 1.287 90 S CB -1.498 61.734 63.200 0.053 0.000 0.762 90 S HN 0.531 nan 8.310 nan 0.000 0.374 91 I N 1.702 122.398 120.570 0.210 0.000 2.989 91 I HA -0.127 4.043 4.170 -0.000 0.000 0.311 91 I C 0.896 177.172 176.117 0.265 0.000 1.221 91 I CA 0.345 61.781 61.300 0.227 0.000 1.449 91 I CB 0.272 38.430 38.000 0.263 0.000 1.325 91 I HN 0.195 nan 8.210 nan 0.000 0.557 92 D N 6.166 126.613 120.400 0.080 0.000 2.383 92 D HA -0.042 4.598 4.640 -0.000 0.000 0.252 92 D C 0.998 177.174 176.300 -0.207 0.000 1.166 92 D CA 0.093 54.094 54.000 0.002 0.000 0.879 92 D CB 0.922 41.715 40.800 -0.012 0.000 1.164 92 D HN 0.600 nan 8.370 nan 0.000 0.462 93 E N 3.813 123.813 120.200 -0.333 0.000 2.153 93 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 93 E C 1.612 177.955 176.600 -0.428 0.000 0.988 93 E CA 0.514 56.444 56.400 -0.783 0.000 0.811 93 E CB 0.218 29.477 29.700 -0.734 0.000 0.746 93 E HN 0.413 nan 8.360 nan 0.000 0.466 94 R N 0.288 120.652 120.500 -0.228 0.000 2.139 94 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 94 R C 2.189 178.420 176.300 -0.115 0.000 1.145 94 R CA 1.364 57.377 56.100 -0.146 0.000 0.976 94 R CB -0.120 30.123 30.300 -0.095 0.000 0.866 94 R HN 0.220 nan 8.270 nan 0.000 0.449 95 R N -0.721 119.707 120.500 -0.120 0.000 2.236 95 R HA 0.004 4.344 4.340 -0.000 0.000 0.208 95 R C 1.294 177.591 176.300 -0.004 0.000 1.036 95 R CA 0.573 56.643 56.100 -0.050 0.000 1.001 95 R CB 0.289 30.553 30.300 -0.059 0.000 0.896 95 R HN 0.000 nan 8.270 nan 0.000 0.464 96 V N 1.199 121.045 119.914 -0.112 0.000 3.121 96 V HA 0.085 4.205 4.120 -0.000 0.000 0.344 96 V C -0.388 175.751 176.094 0.074 0.000 1.390 96 V CA 0.414 62.675 62.300 -0.065 0.000 1.177 96 V CB 1.006 32.621 31.823 -0.347 0.000 1.163 96 V HN 0.097 nan 8.190 nan 0.000 0.484 97 T N 1.105 115.668 114.554 0.015 0.000 2.792 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 97 T C -0.566 173.858 174.700 -0.460 0.000 0.990 97 T CA -0.306 61.692 62.100 -0.170 0.000 0.960 97 T CB 1.282 70.039 68.868 -0.185 0.000 0.939 97 T HN 0.132 nan 8.240 nan 0.000 0.439 98 F N 4.237 123.621 119.950 -0.944 0.000 2.541 98 F HA 0.229 4.756 4.527 -0.000 0.000 0.378 98 F C 0.586 176.128 175.800 -0.428 0.000 1.068 98 F CA -0.875 56.405 58.000 -1.200 0.000 1.199 98 F CB 0.140 38.683 39.000 -0.761 0.000 1.091 98 F HN 0.532 nan 8.300 nan 0.000 0.555 99 L N 5.765 126.522 121.223 -0.777 0.000 2.616 99 L HA 0.325 4.665 4.340 -0.000 0.000 0.229 99 L C 1.311 177.829 176.870 -0.585 0.000 1.110 99 L CA 0.410 54.946 54.840 -0.506 0.000 0.884 99 L CB -0.892 41.001 42.059 -0.277 0.000 1.115 99 L HN 0.997 nan 8.230 nan 0.000 0.481 100 G N 0.392 108.449 108.800 -1.239 0.000 2.482 100 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 100 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 100 G C -0.827 173.772 174.900 -0.501 0.000 1.271 100 G CA -0.625 43.983 45.100 -0.821 0.000 0.944 100 G HN -0.056 nan 8.290 nan 0.000 0.568 101 F N 0.054 120.094 119.950 0.149 0.000 2.640 101 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 101 F C -0.125 175.756 175.800 0.136 0.000 1.077 101 F CA -0.337 57.805 58.000 0.238 0.000 0.965 101 F CB 1.935 41.163 39.000 0.380 0.000 1.351 101 F HN 0.505 nan 8.300 nan 0.000 0.487 102 D N 0.893 121.507 120.400 0.357 0.000 2.336 102 D HA 0.420 5.060 4.640 -0.000 0.000 0.249 102 D C 0.876 177.250 176.300 0.123 0.000 1.213 102 D CA 0.255 54.354 54.000 0.166 0.000 0.870 102 D CB 1.446 42.319 40.800 0.123 0.000 1.076 102 D HN 0.629 nan 8.370 nan 0.000 0.483 103 A N 4.104 126.981 122.820 0.096 0.000 1.927 103 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 103 A C 2.067 179.662 177.584 0.018 0.000 1.185 103 A CA 2.285 54.358 52.037 0.061 0.000 0.639 103 A CB -0.720 18.312 19.000 0.053 0.000 0.820 103 A HN 0.653 nan 8.150 nan 0.000 0.451 104 A N -1.521 121.303 122.820 0.008 0.000 1.930 104 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 104 A C 2.197 179.761 177.584 -0.033 0.000 1.176 104 A CA 2.199 54.229 52.037 -0.012 0.000 0.632 104 A CB -0.569 18.425 19.000 -0.009 0.000 0.819 104 A HN 0.887 nan 8.150 nan 0.000 0.445 105 T N -4.079 110.456 114.554 -0.032 0.000 3.004 105 T HA 0.282 4.632 4.350 -0.000 0.000 0.266 105 T C 0.408 175.026 174.700 -0.135 0.000 0.986 105 T CA 0.325 62.386 62.100 -0.065 0.000 0.902 105 T CB 0.155 69.006 68.868 -0.028 0.000 1.118 105 T HN 0.394 nan 8.240 nan 0.000 0.522 106 E N 0.777 120.906 120.200 -0.120 0.000 3.385 106 E HA 0.553 4.903 4.350 -0.000 0.000 0.206 106 E C 1.260 177.694 176.600 -0.276 0.000 0.997 106 E CA -0.250 55.978 56.400 -0.288 0.000 1.278 106 E CB 0.768 30.483 29.700 0.025 0.000 1.165 106 E HN 0.474 nan 8.360 nan 0.000 0.452 107 A N 0.766 123.452 122.820 -0.224 0.000 1.969 107 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 107 A C 2.064 179.580 177.584 -0.114 0.000 1.169 107 A CA 0.994 52.967 52.037 -0.107 0.000 0.635 107 A CB -0.074 18.880 19.000 -0.078 0.000 0.810 107 A HN 0.153 nan 8.150 nan 0.000 0.445 108 R N -1.456 118.894 120.500 -0.249 0.000 2.096 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 108 R C 1.839 178.139 176.300 0.001 0.000 1.127 108 R CA 1.644 57.653 56.100 -0.152 0.000 0.968 108 R CB -0.418 29.750 30.300 -0.220 0.000 0.861 108 R HN 0.635 nan 8.270 nan 0.000 0.440 109 Y N 0.102 120.281 120.300 -0.202 0.000 2.220 109 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 109 Y C 2.029 177.916 175.900 -0.021 0.000 1.129 109 Y CA -0.003 57.886 58.100 -0.350 0.000 1.161 109 Y CB -0.951 36.861 38.460 -1.079 0.000 0.997 109 Y HN 0.003 nan 8.280 nan 0.000 0.522 110 L N 0.488 121.867 121.223 0.260 0.000 2.046 110 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 110 L C 2.381 179.427 176.870 0.294 0.000 1.077 110 L CA 2.205 57.273 54.840 0.381 0.000 0.747 110 L CB -1.297 40.941 42.059 0.298 0.000 0.896 110 L HN 0.210 nan 8.230 nan 0.000 0.432 111 G N -1.859 107.070 108.800 0.215 0.000 2.440 111 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 111 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 111 G C 1.575 176.640 174.900 0.274 0.000 1.154 111 G CA 1.015 46.237 45.100 0.203 0.000 0.767 111 G HN 0.499 nan 8.290 nan 0.000 0.552 112 Y N 0.989 121.378 120.300 0.147 0.000 2.200 112 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 112 Y C 2.904 178.941 175.900 0.228 0.000 1.137 112 Y CA 0.974 59.174 58.100 0.166 0.000 1.163 112 Y CB -0.300 38.227 38.460 0.112 0.000 0.988 112 Y HN 0.045 nan 8.280 nan 0.000 0.518 113 V N 0.423 120.497 119.914 0.266 0.000 2.255 113 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 113 V C 2.368 178.475 176.094 0.022 0.000 1.051 113 V CA 2.430 64.802 62.300 0.120 0.000 1.018 113 V CB -0.561 31.404 31.823 0.236 0.000 0.641 113 V HN 0.314 nan 8.190 nan 0.000 0.445 114 R N -1.076 119.507 120.500 0.140 0.000 2.096 114 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 114 R C 2.190 178.550 176.300 0.100 0.000 1.127 114 R CA 1.920 58.109 56.100 0.149 0.000 0.968 114 R CB -0.508 29.913 30.300 0.202 0.000 0.861 114 R HN 0.560 nan 8.270 nan 0.000 0.440 115 F N 0.808 120.732 119.950 -0.042 0.000 2.102 115 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 115 F C 2.099 177.792 175.800 -0.178 0.000 1.105 115 F CA 1.363 59.307 58.000 -0.093 0.000 1.239 115 F CB 0.038 38.988 39.000 -0.082 0.000 0.991 115 F HN -0.105 nan 8.300 nan 0.000 0.474 116 M N -0.259 119.249 119.600 -0.154 0.000 2.159 116 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 116 M C 2.120 178.281 176.300 -0.232 0.000 1.063 116 M CA 1.122 56.273 55.300 -0.248 0.000 1.110 116 M CB -1.217 31.228 32.600 -0.259 0.000 1.374 116 M HN 0.103 nan 8.290 nan 0.000 0.411 117 V N 0.682 120.495 119.914 -0.167 0.000 2.331 117 V HA -0.160 3.960 4.120 -0.000 0.000 0.242 117 V C 2.003 178.026 176.094 -0.118 0.000 1.034 117 V CA 1.380 63.607 62.300 -0.122 0.000 1.027 117 V CB -0.658 31.149 31.823 -0.027 0.000 0.667 117 V HN 0.386 nan 8.190 nan 0.000 0.457 118 N N -0.057 118.586 118.700 -0.095 0.000 2.354 118 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 118 N C 1.530 176.933 175.510 -0.179 0.000 1.021 118 N CA 1.029 54.025 53.050 -0.089 0.000 0.887 118 N CB 0.201 38.674 38.487 -0.023 0.000 0.974 118 N HN 0.362 nan 8.380 nan 0.000 0.437 119 V N 1.171 120.881 119.914 -0.340 0.000 2.599 119 V HA 0.045 4.165 4.120 -0.000 0.000 0.237 119 V C 1.899 177.740 176.094 -0.422 0.000 1.081 119 V CA 0.829 62.856 62.300 -0.454 0.000 1.107 119 V CB -0.104 31.200 31.823 -0.864 0.000 0.808 119 V HN 0.064 nan 8.190 nan 0.000 0.486 120 E N 0.709 120.610 120.200 -0.497 0.000 2.274 120 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 120 E C 1.758 178.213 176.600 -0.243 0.000 0.996 120 E CA 0.982 57.185 56.400 -0.328 0.000 0.840 120 E CB -0.193 29.338 29.700 -0.282 0.000 0.772 120 E HN 0.686 nan 8.360 nan 0.000 0.491 121 G N 2.208 110.865 108.800 -0.239 0.000 2.160 121 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 121 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 121 G C 0.203 174.953 174.900 -0.250 0.000 1.022 121 G CA 0.524 45.501 45.100 -0.206 0.000 0.741 121 G HN 0.229 nan 8.290 nan 0.000 0.508 122 R N -0.939 119.383 120.500 -0.296 0.000 2.457 122 R HA 0.520 4.860 4.340 -0.000 0.000 0.284 122 R C 0.854 176.893 176.300 -0.435 0.000 1.024 122 R CA -0.643 55.183 56.100 -0.456 0.000 1.025 122 R CB 0.195 30.191 30.300 -0.506 0.000 1.063 122 R HN 0.584 nan 8.270 nan 0.000 0.493 123 Y N 0.149 120.197 120.300 -0.420 0.000 3.589 123 Y HA -0.280 4.270 4.550 -0.000 0.000 0.218 123 Y C 1.460 177.149 175.900 -0.351 0.000 1.234 123 Y CA 1.197 58.912 58.100 -0.640 0.000 1.576 123 Y CB -2.573 35.091 38.460 -1.327 0.000 1.487 123 Y HN 0.817 nan 8.280 nan 0.000 0.616 124 T N -5.106 109.319 114.554 -0.214 0.000 3.007 124 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 124 T C 1.245 175.892 174.700 -0.088 0.000 1.107 124 T CA 1.724 63.726 62.100 -0.163 0.000 1.118 124 T CB -0.144 68.567 68.868 -0.261 0.000 0.889 124 T HN 0.588 nan 8.240 nan 0.000 0.506 125 H N -0.238 118.946 119.070 0.189 0.000 2.539 125 H HA 0.318 4.874 4.556 -0.000 0.000 0.267 125 H C -0.026 175.502 175.328 0.334 0.000 0.982 125 H CA -1.005 55.176 56.048 0.221 0.000 1.146 125 H CB -0.353 29.519 29.762 0.184 0.000 1.382 125 H HN 0.334 nan 8.280 nan 0.000 0.577 126 F N 2.181 122.256 119.950 0.208 0.000 2.572 126 F HA -0.025 4.502 4.527 -0.000 0.000 0.370 126 F C 1.161 177.058 175.800 0.161 0.000 1.103 126 F CA -0.784 57.337 58.000 0.202 0.000 1.286 126 F CB 0.221 39.419 39.000 0.330 0.000 1.105 126 F HN -0.003 nan 8.300 nan 0.000 0.583 127 D N 2.901 123.390 120.400 0.149 0.000 2.346 127 D HA 0.202 4.842 4.640 -0.000 0.000 0.260 127 D C 0.773 176.967 176.300 -0.177 0.000 1.252 127 D CA 0.084 54.077 54.000 -0.011 0.000 0.895 127 D CB 1.063 41.817 40.800 -0.077 0.000 1.097 127 D HN 0.582 nan 8.370 nan 0.000 0.489 128 A N 3.381 125.960 122.820 -0.403 0.000 2.119 128 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 128 A C 1.756 178.940 177.584 -0.666 0.000 1.153 128 A CA 0.829 52.219 52.037 -1.078 0.000 0.692 128 A CB -0.610 17.904 19.000 -0.810 0.000 0.799 128 A HN 1.129 nan 8.150 nan 0.000 0.458 129 G N -0.796 107.798 108.800 -0.344 0.000 2.249 129 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.273 129 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.273 129 G C 1.061 175.880 174.900 -0.135 0.000 1.036 129 G CA 1.575 46.551 45.100 -0.206 0.000 0.824 129 G HN 2.205 nan 8.290 nan 0.000 0.504 130 T N -5.535 108.918 114.554 -0.170 0.000 7.880 130 T HA -0.339 4.011 4.350 -0.000 0.000 0.303 130 T C 0.785 175.240 174.700 -0.408 0.000 2.087 130 T CA 2.433 64.402 62.100 -0.219 0.000 3.396 130 T CB -1.739 67.032 68.868 -0.161 0.000 1.703 130 T HN 1.630 nan 8.240 nan 0.000 0.997 131 H N 0.843 119.851 119.070 -0.102 0.000 2.665 131 H HA 0.561 5.117 4.556 -0.000 0.000 0.248 131 H C 1.337 176.634 175.328 -0.052 0.000 1.175 131 H CA 0.208 56.221 56.048 -0.060 0.000 0.952 131 H CB 0.837 30.575 29.762 -0.039 0.000 1.883 131 H HN 0.968 nan 8.280 nan 0.000 0.623 132 G N 0.669 109.430 108.800 -0.065 0.000 2.338 132 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.296 132 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.296 132 G C 0.139 175.113 174.900 0.123 0.000 1.040 132 G CA 0.519 45.593 45.100 -0.043 0.000 1.004 132 G HN 0.508 nan 8.290 nan 0.000 0.509 133 F N -2.797 117.172 119.950 0.032 0.000 2.840 133 F HA -0.188 4.339 4.527 -0.000 0.000 0.310 133 F C 1.009 176.807 175.800 -0.005 0.000 0.688 133 F CA 0.640 58.621 58.000 -0.031 0.000 1.286 133 F CB -1.924 37.095 39.000 0.031 0.000 1.612 133 F HN 0.602 nan 8.300 nan 0.000 0.335 134 N N 1.378 120.175 118.700 0.163 0.000 2.402 134 N HA 0.537 5.277 4.740 -0.000 0.000 0.252 134 N C 0.829 176.355 175.510 0.028 0.000 1.118 134 N CA 0.721 53.843 53.050 0.121 0.000 0.945 134 N CB 1.243 39.796 38.487 0.111 0.000 1.147 134 N HN 0.250 nan 8.380 nan 0.000 0.495 135 A N 3.624 126.451 122.820 0.012 0.000 2.119 135 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 135 A C 0.908 178.459 177.584 -0.055 0.000 1.153 135 A CA 1.006 53.013 52.037 -0.051 0.000 0.692 135 A CB -0.589 18.365 19.000 -0.077 0.000 0.799 135 A HN 0.896 nan 8.150 nan 0.000 0.458 136 Q N -1.637 118.144 119.800 -0.033 0.000 2.422 136 Q HA -0.198 4.142 4.340 -0.000 0.000 0.245 136 Q C -0.518 175.463 176.000 -0.031 0.000 0.922 136 Q CA 1.203 56.977 55.803 -0.048 0.000 1.192 136 Q CB -3.017 25.651 28.738 -0.117 0.000 1.641 136 Q HN 0.497 nan 8.270 nan 0.000 0.552 137 T N 0.077 114.624 114.554 -0.013 0.000 2.933 137 T HA 0.548 4.898 4.350 -0.000 0.000 0.305 137 T C -2.847 171.869 174.700 0.028 0.000 1.092 137 T CA -1.623 60.474 62.100 -0.005 0.000 1.008 137 T CB 2.345 71.195 68.868 -0.029 0.000 1.102 137 T HN -0.165 nan 8.240 nan 0.000 0.469 138 P HA 0.292 nan 4.420 nan 0.000 0.271 138 P C 0.210 177.554 177.300 0.073 0.000 1.226 138 P CA -0.258 62.910 63.100 0.113 0.000 0.765 138 P CB 0.388 32.154 31.700 0.109 0.000 0.835 139 M N 0.888 120.556 119.600 0.113 0.000 2.292 139 M HA 0.071 4.551 4.480 -0.000 0.000 0.286 139 M C 1.539 177.764 176.300 -0.125 0.000 1.002 139 M CA 0.143 55.303 55.300 -0.233 0.000 1.029 139 M CB -0.506 31.689 32.600 -0.675 0.000 1.537 139 M HN 0.511 nan 8.290 nan 0.000 0.543 140 W N 2.769 124.186 121.300 0.195 0.000 2.333 140 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 140 W C 1.406 178.034 176.519 0.181 0.000 1.215 140 W CA 1.915 59.463 57.345 0.338 0.000 1.278 140 W CB -0.156 29.528 29.460 0.373 0.000 1.154 140 W HN 0.322 nan 8.180 nan 0.000 0.486 141 E N 0.260 120.600 120.200 0.234 0.000 2.077 141 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 141 E C 1.995 178.581 176.600 -0.023 0.000 0.989 141 E CA 1.724 58.180 56.400 0.093 0.000 0.800 141 E CB -0.307 29.476 29.700 0.139 0.000 0.746 141 E HN -0.021 nan 8.360 nan 0.000 0.452 142 K N 0.612 120.975 120.400 -0.062 0.000 2.032 142 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 142 K C 1.774 178.351 176.600 -0.037 0.000 1.048 142 K CA 1.491 57.723 56.287 -0.091 0.000 0.927 142 K CB -0.494 31.896 32.500 -0.184 0.000 0.712 142 K HN 0.123 nan 8.250 nan 0.000 0.441 143 Y N 1.305 121.573 120.300 -0.053 0.000 2.293 143 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 143 Y C 2.230 178.025 175.900 -0.174 0.000 1.137 143 Y CA 1.041 59.084 58.100 -0.094 0.000 1.202 143 Y CB -0.467 37.942 38.460 -0.084 0.000 0.990 143 Y HN 0.189 nan 8.280 nan 0.000 0.537 144 Q N 0.141 119.873 119.800 -0.113 0.000 2.170 144 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 144 Q C 2.269 178.252 176.000 -0.028 0.000 0.976 144 Q CA 1.201 56.922 55.803 -0.137 0.000 0.858 144 Q CB -0.433 28.193 28.738 -0.186 0.000 0.907 144 Q HN 0.492 nan 8.270 nan 0.000 0.433 145 R N -0.160 120.333 120.500 -0.012 0.000 2.073 145 R HA 0.061 4.401 4.340 -0.000 0.000 0.229 145 R C 2.458 178.765 176.300 0.012 0.000 1.120 145 R CA 1.175 57.279 56.100 0.007 0.000 0.967 145 R CB -0.157 30.146 30.300 0.005 0.000 0.862 145 R HN 0.230 nan 8.270 nan 0.000 0.436 146 M N 0.385 119.991 119.600 0.010 0.000 2.117 146 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 146 M C 2.192 178.488 176.300 -0.007 0.000 1.065 146 M CA 1.594 56.883 55.300 -0.018 0.000 1.114 146 M CB -0.281 32.292 32.600 -0.045 0.000 1.361 146 M HN 0.138 nan 8.290 nan 0.000 0.408 147 L N 0.116 121.347 121.223 0.013 0.000 2.079 147 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 147 L C 2.218 179.159 176.870 0.119 0.000 1.081 147 L CA 1.285 56.169 54.840 0.073 0.000 0.752 147 L CB -0.803 41.327 42.059 0.118 0.000 0.896 147 L HN 0.404 nan 8.230 nan 0.000 0.433 148 N N -0.384 118.373 118.700 0.095 0.000 2.166 148 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 148 N C 1.621 177.173 175.510 0.070 0.000 1.019 148 N CA 1.140 54.244 53.050 0.091 0.000 0.856 148 N CB 0.062 38.582 38.487 0.054 0.000 0.993 148 N HN 0.047 nan 8.380 nan 0.000 0.426 149 V N -0.730 119.216 119.914 0.054 0.000 2.323 149 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 149 V C 1.897 178.030 176.094 0.066 0.000 1.041 149 V CA 1.544 63.871 62.300 0.045 0.000 1.025 149 V CB -0.925 30.914 31.823 0.027 0.000 0.656 149 V HN 0.465 nan 8.190 nan 0.000 0.451 150 W N 1.118 122.315 121.300 -0.173 0.000 2.318 150 W HA -0.209 4.451 4.660 -0.000 0.000 0.313 150 W C 2.565 178.961 176.519 -0.205 0.000 1.221 150 W CA 2.006 59.196 57.345 -0.258 0.000 1.266 150 W CB -0.648 28.554 29.460 -0.429 0.000 1.150 150 W HN 0.329 nan 8.180 nan 0.000 0.496 151 H N -0.427 118.540 119.070 -0.171 0.000 2.559 151 H HA 0.156 4.712 4.556 -0.000 0.000 0.273 151 H C 1.995 177.193 175.328 -0.216 0.000 1.000 151 H CA 1.309 57.145 56.048 -0.353 0.000 1.195 151 H CB -0.743 28.883 29.762 -0.226 0.000 1.368 151 H HN 0.269 nan 8.280 nan 0.000 0.592 152 A N 0.133 122.941 122.820 -0.020 0.000 2.178 152 A HA 0.028 4.348 4.320 -0.000 0.000 0.211 152 A C 1.213 178.774 177.584 -0.038 0.000 1.157 152 A CA -0.188 51.837 52.037 -0.020 0.000 0.780 152 A CB -0.205 18.797 19.000 0.003 0.000 0.828 152 A HN 0.268 nan 8.150 nan 0.000 0.476 153 C N 1.271 120.533 119.300 -0.064 0.000 2.651 153 C HA 0.222 4.682 4.460 -0.000 0.000 0.410 153 C C -0.695 174.255 174.990 -0.067 0.000 1.372 153 C CA -0.545 58.442 59.018 -0.052 0.000 1.707 153 C CB 0.252 27.968 27.740 -0.040 0.000 2.501 153 C HN 0.440 nan 8.230 nan 0.000 0.598 154 P HA -0.130 nan 4.420 nan 0.000 0.215 154 P C 0.472 177.764 177.300 -0.014 0.000 1.153 154 P CA 1.218 64.305 63.100 -0.022 0.000 0.853 154 P CB 0.182 31.880 31.700 -0.004 0.000 0.788 155 R N -0.124 120.381 120.500 0.008 0.000 2.437 155 R HA 0.248 4.588 4.340 -0.000 0.000 0.310 155 R C 0.329 176.646 176.300 0.027 0.000 0.955 155 R CA -0.241 55.887 56.100 0.046 0.000 0.851 155 R CB 0.797 31.151 30.300 0.090 0.000 1.161 155 R HN -0.068 nan 8.270 nan 0.000 0.446 156 Q N 2.015 121.824 119.800 0.015 0.000 2.356 156 Q HA 0.142 4.482 4.340 -0.000 0.000 0.205 156 Q C -0.803 175.133 176.000 -0.107 0.000 0.901 156 Q CA 0.471 56.193 55.803 -0.135 0.000 0.938 156 Q CB 0.607 29.011 28.738 -0.557 0.000 1.081 156 Q HN 0.523 nan 8.270 nan 0.000 0.517 157 Y N -1.075 119.271 120.300 0.076 0.000 2.598 157 Y HA 0.288 4.838 4.550 -0.000 0.000 0.340 157 Y C -0.025 175.805 175.900 -0.116 0.000 1.038 157 Y CA -1.314 56.731 58.100 -0.092 0.000 1.100 157 Y CB 1.163 39.470 38.460 -0.254 0.000 1.281 157 Y HN 0.094 nan 8.280 nan 0.000 0.488 158 H N 0.109 119.297 119.070 0.197 0.000 2.677 158 H HA -0.157 4.399 4.556 -0.000 0.000 0.321 158 H C -1.025 174.349 175.328 0.078 0.000 1.171 158 H CA 0.110 56.224 56.048 0.110 0.000 1.139 158 H CB -1.818 28.005 29.762 0.101 0.000 1.515 158 H HN 0.487 nan 8.280 nan 0.000 0.423 159 L N 0.532 121.823 121.223 0.114 0.000 2.439 159 L HA 0.250 4.590 4.340 -0.000 0.000 0.261 159 L C 1.316 178.226 176.870 0.066 0.000 1.153 159 L CA -0.215 54.673 54.840 0.079 0.000 0.808 159 L CB 0.887 42.973 42.059 0.045 0.000 1.126 159 L HN 0.405 nan 8.230 nan 0.000 0.460 160 S N 0.486 116.216 115.700 0.050 0.000 2.632 160 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 160 S C 1.019 175.637 174.600 0.030 0.000 1.260 160 S CA -0.248 57.972 58.200 0.034 0.000 1.010 160 S CB 1.597 64.814 63.200 0.028 0.000 0.965 160 S HN 0.703 nan 8.310 nan 0.000 0.534 161 A N 1.888 124.722 122.820 0.023 0.000 1.927 161 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 161 A C 2.063 179.662 177.584 0.025 0.000 1.185 161 A CA 2.271 54.326 52.037 0.029 0.000 0.639 161 A CB -1.767 17.245 19.000 0.019 0.000 0.820 161 A HN 0.997 nan 8.150 nan 0.000 0.451 162 N N -0.756 117.955 118.700 0.019 0.000 2.036 162 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 162 N C 1.811 177.330 175.510 0.015 0.000 1.037 162 N CA 1.902 54.961 53.050 0.016 0.000 0.855 162 N CB -0.173 38.323 38.487 0.014 0.000 1.033 162 N HN 0.660 nan 8.380 nan 0.000 0.423 163 E N 0.124 120.336 120.200 0.019 0.000 2.051 163 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 163 E C 2.088 178.693 176.600 0.008 0.000 0.991 163 E CA 0.948 57.359 56.400 0.020 0.000 0.799 163 E CB -0.060 29.659 29.700 0.032 0.000 0.748 163 E HN 0.451 nan 8.360 nan 0.000 0.449 164 I N 1.740 122.313 120.570 0.005 0.000 2.151 164 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 164 I C 2.134 178.237 176.117 -0.023 0.000 1.080 164 I CA 0.993 62.283 61.300 -0.018 0.000 1.339 164 I CB -0.459 37.553 38.000 0.020 0.000 1.039 164 I HN 0.152 nan 8.210 nan 0.000 0.409 165 N N 0.609 119.309 118.700 -0.000 0.000 2.120 165 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 165 N C 1.870 177.375 175.510 -0.008 0.000 1.024 165 N CA 1.266 54.316 53.050 -0.001 0.000 0.852 165 N CB -0.276 38.217 38.487 0.011 0.000 1.003 165 N HN 0.501 nan 8.380 nan 0.000 0.424 166 Q N 0.376 120.173 119.800 -0.004 0.000 2.096 166 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 166 Q C 2.158 178.149 176.000 -0.014 0.000 0.982 166 Q CA 1.017 56.818 55.803 -0.004 0.000 0.850 166 Q CB -0.093 28.647 28.738 0.004 0.000 0.901 166 Q HN 0.413 nan 8.270 nan 0.000 0.422 167 I N 1.152 121.704 120.570 -0.029 0.000 2.133 167 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 167 I C 2.470 178.540 176.117 -0.079 0.000 1.074 167 I CA 1.148 62.411 61.300 -0.061 0.000 1.342 167 I CB -0.501 37.433 38.000 -0.110 0.000 1.053 167 I HN 0.271 nan 8.210 nan 0.000 0.404 168 I N -1.108 119.410 120.570 -0.086 0.000 2.567 168 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 168 I C 1.627 177.728 176.117 -0.026 0.000 1.184 168 I CA 1.658 62.919 61.300 -0.065 0.000 1.451 168 I CB -0.684 37.282 38.000 -0.056 0.000 1.089 168 I HN 0.286 nan 8.210 nan 0.000 0.441 169 N N 1.964 120.652 118.700 -0.021 0.000 2.467 169 N HA 0.194 4.934 4.740 -0.000 0.000 0.184 169 N C 1.079 176.585 175.510 -0.007 0.000 1.106 169 N CA 0.635 53.679 53.050 -0.010 0.000 0.892 169 N CB 0.167 38.651 38.487 -0.005 0.000 0.969 169 N HN 0.505 nan 8.380 nan 0.000 0.454 170 A N 0.000 122.814 122.820 -0.010 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 170 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486