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_B 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 0.000 175.985 176.000 -0.025 0.000 1.003 3 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 4 E N 1.050 121.228 120.200 -0.037 0.000 2.277 4 E HA 0.457 4.807 4.350 -0.000 0.000 0.274 4 E C -0.432 176.149 176.600 -0.030 0.000 1.022 4 E CA -0.242 56.141 56.400 -0.028 0.000 0.853 4 E CB 1.513 31.196 29.700 -0.029 0.000 1.086 4 E HN 0.266 nan 8.360 nan 0.000 0.397 5 S N 1.880 117.573 115.700 -0.012 0.000 2.572 5 S HA -0.032 4.438 4.470 -0.000 0.000 0.279 5 S C 1.358 175.955 174.600 -0.004 0.000 1.341 5 S CA 0.231 58.432 58.200 0.002 0.000 1.043 5 S CB 0.796 64.004 63.200 0.014 0.000 0.887 5 S HN 0.711 nan 8.310 nan 0.000 0.516 6 T N 3.263 117.823 114.554 0.010 0.000 2.849 6 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 6 T C 1.742 176.455 174.700 0.021 0.000 1.066 6 T CA 1.589 63.698 62.100 0.015 0.000 1.130 6 T CB -0.421 68.479 68.868 0.054 0.000 0.864 6 T HN 0.683 nan 8.240 nan 0.000 0.481 7 M N 0.807 120.423 119.600 0.026 0.000 2.374 7 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 7 M C 1.963 178.272 176.300 0.015 0.000 1.067 7 M CA 1.349 56.664 55.300 0.026 0.000 1.103 7 M CB -0.278 32.339 32.600 0.029 0.000 1.402 7 M HN 0.359 nan 8.290 nan 0.000 0.444 8 E N 0.763 120.967 120.200 0.007 0.000 2.476 8 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 8 E C 0.437 177.034 176.600 -0.005 0.000 1.064 8 E CA -0.248 56.152 56.400 0.000 0.000 0.866 8 E CB -0.065 29.632 29.700 -0.004 0.000 0.952 8 E HN 0.551 nan 8.360 nan 0.000 0.492 9 M N 0.555 120.152 119.600 -0.004 0.000 2.245 9 M HA 0.147 4.627 4.480 -0.000 0.000 0.330 9 M C 0.542 176.838 176.300 -0.007 0.000 1.098 9 M CA -0.164 55.130 55.300 -0.010 0.000 1.172 9 M CB 0.413 33.008 32.600 -0.008 0.000 1.467 9 M HN -0.218 nan 8.290 nan 0.000 0.454 10 T N -0.561 113.987 114.554 -0.011 0.000 2.816 10 T HA 0.251 4.601 4.350 -0.000 0.000 0.282 10 T C 0.814 175.509 174.700 -0.007 0.000 0.993 10 T CA -0.579 61.516 62.100 -0.009 0.000 0.994 10 T CB 0.593 69.454 68.868 -0.012 0.000 1.025 10 T HN 0.771 nan 8.240 nan 0.000 0.529 11 N N 0.748 119.445 118.700 -0.006 0.000 2.149 11 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 11 N C 2.175 177.681 175.510 -0.008 0.000 1.019 11 N CA 1.546 54.593 53.050 -0.005 0.000 0.857 11 N CB -1.006 37.478 38.487 -0.005 0.000 0.997 11 N HN 0.824 nan 8.380 nan 0.000 0.426 12 A N 0.844 123.657 122.820 -0.011 0.000 1.908 12 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 12 A C 2.118 179.692 177.584 -0.017 0.000 1.181 12 A CA 1.454 53.482 52.037 -0.014 0.000 0.627 12 A CB -0.589 18.402 19.000 -0.016 0.000 0.818 12 A HN 0.375 nan 8.150 nan 0.000 0.445 13 Q N -0.846 118.944 119.800 -0.017 0.000 2.119 13 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 13 Q C 2.329 178.323 176.000 -0.011 0.000 0.972 13 Q CA 1.337 57.128 55.803 -0.021 0.000 0.847 13 Q CB -0.150 28.573 28.738 -0.024 0.000 0.903 13 Q HN 0.625 nan 8.270 nan 0.000 0.433 14 R N 0.114 120.613 120.500 -0.001 0.000 2.081 14 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 14 R C 2.197 178.503 176.300 0.011 0.000 1.131 14 R CA 1.038 57.146 56.100 0.012 0.000 0.960 14 R CB -0.336 29.970 30.300 0.010 0.000 0.856 14 R HN 0.157 nan 8.270 nan 0.000 0.436 15 L N 1.021 122.243 121.223 -0.002 0.000 2.056 15 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 15 L C 1.940 178.799 176.870 -0.019 0.000 1.078 15 L CA 1.515 56.351 54.840 -0.006 0.000 0.749 15 L CB -0.264 41.789 42.059 -0.010 0.000 0.901 15 L HN 0.124 nan 8.230 nan 0.000 0.433 16 I N -1.138 119.415 120.570 -0.030 0.000 2.163 16 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 16 I C 2.369 178.436 176.117 -0.084 0.000 1.085 16 I CA 1.473 62.742 61.300 -0.053 0.000 1.347 16 I CB -0.315 37.653 38.000 -0.053 0.000 1.044 16 I HN 0.247 nan 8.210 nan 0.000 0.408 17 L N -0.402 120.779 121.223 -0.070 0.000 2.056 17 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 17 L C 2.760 179.574 176.870 -0.093 0.000 1.078 17 L CA 1.438 56.205 54.840 -0.122 0.000 0.749 17 L CB -0.546 41.524 42.059 0.017 0.000 0.901 17 L HN 0.245 nan 8.230 nan 0.000 0.433 18 S N 0.162 115.887 115.700 0.042 0.000 2.359 18 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 18 S C 1.867 176.488 174.600 0.036 0.000 1.035 18 S CA 1.726 59.988 58.200 0.103 0.000 1.018 18 S CB -0.247 62.991 63.200 0.064 0.000 0.876 18 S HN 0.439 nan 8.310 nan 0.000 0.448 19 N N 1.244 119.929 118.700 -0.024 0.000 2.166 19 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 19 N C 1.919 177.374 175.510 -0.093 0.000 1.019 19 N CA 1.203 54.228 53.050 -0.043 0.000 0.856 19 N CB -0.548 37.911 38.487 -0.047 0.000 0.993 19 N HN 0.635 nan 8.380 nan 0.000 0.426 20 Q N -0.440 119.246 119.800 -0.190 0.000 2.084 20 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 20 Q C 1.580 177.380 176.000 -0.333 0.000 0.978 20 Q CA 1.150 56.773 55.803 -0.300 0.000 0.844 20 Q CB -0.212 28.267 28.738 -0.431 0.000 0.898 20 Q HN 0.456 nan 8.270 nan 0.000 0.426 21 Y N 1.068 121.331 120.300 -0.061 0.000 2.224 21 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 21 Y C 2.091 177.963 175.900 -0.047 0.000 1.146 21 Y CA 0.947 59.015 58.100 -0.053 0.000 1.182 21 Y CB -0.153 38.334 38.460 0.046 0.000 0.983 21 Y HN 0.006 nan 8.280 nan 0.000 0.524 22 K N -0.473 119.980 120.400 0.089 0.000 2.057 22 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 22 K C 2.102 178.701 176.600 -0.002 0.000 1.050 22 K CA 1.669 57.987 56.287 0.052 0.000 0.935 22 K CB -0.289 32.231 32.500 0.034 0.000 0.715 22 K HN 0.305 nan 8.250 nan 0.000 0.439 23 M N 0.181 119.749 119.600 -0.053 0.000 2.117 23 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 23 M C 2.270 178.497 176.300 -0.121 0.000 1.065 23 M CA 1.648 56.901 55.300 -0.078 0.000 1.114 23 M CB -0.252 32.291 32.600 -0.095 0.000 1.361 23 M HN 0.176 nan 8.290 nan 0.000 0.408 24 M N -0.848 118.611 119.600 -0.236 0.000 2.213 24 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 24 M C 2.003 178.140 176.300 -0.272 0.000 1.062 24 M CA 1.494 56.515 55.300 -0.465 0.000 1.105 24 M CB -0.550 31.445 32.600 -1.008 0.000 1.385 24 M HN 0.231 nan 8.290 nan 0.000 0.417 25 T N 0.549 115.088 114.554 -0.026 0.000 2.788 25 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 25 T C 1.704 176.466 174.700 0.102 0.000 1.044 25 T CA 1.235 63.450 62.100 0.192 0.000 1.139 25 T CB -0.135 68.845 68.868 0.186 0.000 0.867 25 T HN 0.384 nan 8.240 nan 0.000 0.454 26 M N 0.184 119.807 119.600 0.038 0.000 2.175 26 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 26 M C 1.991 178.305 176.300 0.024 0.000 1.063 26 M CA 1.427 56.742 55.300 0.026 0.000 1.119 26 M CB -0.331 32.273 32.600 0.005 0.000 1.377 26 M HN 0.171 nan 8.290 nan 0.000 0.415 27 L N -1.026 120.200 121.223 0.004 0.000 2.307 27 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 27 L C 0.384 177.281 176.870 0.045 0.000 1.099 27 L CA 0.444 55.286 54.840 0.005 0.000 0.816 27 L CB 0.133 42.172 42.059 -0.034 0.000 0.952 27 L HN 0.170 nan 8.230 nan 0.000 0.455 28 D N -1.300 119.159 120.400 0.098 0.000 2.735 28 D HA 0.170 4.810 4.640 -0.000 0.000 0.291 28 D C -1.967 174.466 176.300 0.223 0.000 1.205 28 D CA -1.645 52.462 54.000 0.178 0.000 0.777 28 D CB 0.885 41.850 40.800 0.275 0.000 1.234 28 D HN -0.172 nan 8.370 nan 0.000 0.520 29 P HA -0.085 nan 4.420 nan 0.000 0.218 29 P C 1.308 178.654 177.300 0.077 0.000 1.148 29 P CA 1.115 64.280 63.100 0.110 0.000 0.822 29 P CB 0.266 32.007 31.700 0.068 0.000 0.784 30 A N -0.454 122.403 122.820 0.061 0.000 2.032 30 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 30 A C 1.802 179.373 177.584 -0.022 0.000 1.165 30 A CA 1.643 53.693 52.037 0.022 0.000 0.645 30 A CB -0.973 18.041 19.000 0.023 0.000 0.807 30 A HN 0.183 nan 8.150 nan 0.000 0.453 31 N N -0.927 117.752 118.700 -0.036 0.000 2.234 31 N HA 0.307 5.047 4.740 -0.000 0.000 0.227 31 N C 1.289 176.535 175.510 -0.441 0.000 1.151 31 N CA 0.695 53.582 53.050 -0.272 0.000 0.865 31 N CB 0.437 38.690 38.487 -0.391 0.000 1.066 31 N HN 0.406 nan 8.380 nan 0.000 0.515 32 A N 1.076 123.842 122.820 -0.090 0.000 1.948 32 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 32 A C 2.100 179.651 177.584 -0.054 0.000 1.177 32 A CA 1.461 53.520 52.037 0.037 0.000 0.636 32 A CB -0.338 18.709 19.000 0.078 0.000 0.815 32 A HN 0.396 nan 8.150 nan 0.000 0.449 33 E N -0.357 119.781 120.200 -0.104 0.000 2.058 33 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 33 E C 2.283 178.797 176.600 -0.144 0.000 0.997 33 E CA 1.480 57.821 56.400 -0.097 0.000 0.801 33 E CB -0.095 29.552 29.700 -0.088 0.000 0.746 33 E HN 0.638 nan 8.360 nan 0.000 0.450 34 R N -0.824 119.516 120.500 -0.267 0.000 2.073 34 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 34 R C 2.394 178.541 176.300 -0.253 0.000 1.134 34 R CA 1.748 57.668 56.100 -0.300 0.000 0.952 34 R CB -0.430 29.629 30.300 -0.403 0.000 0.850 34 R HN 0.301 nan 8.270 nan 0.000 0.433 35 Y N 0.514 120.789 120.300 -0.042 0.000 2.224 35 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 35 Y C 2.319 178.152 175.900 -0.111 0.000 1.146 35 Y CA 0.887 58.959 58.100 -0.046 0.000 1.182 35 Y CB -0.500 38.042 38.460 0.136 0.000 0.983 35 Y HN -0.036 nan 8.280 nan 0.000 0.524 36 R N -0.058 120.479 120.500 0.062 0.000 2.092 36 R HA -0.120 4.219 4.340 -0.000 0.000 0.231 36 R C 2.422 178.697 176.300 -0.042 0.000 1.119 36 R CA 1.239 57.352 56.100 0.023 0.000 0.970 36 R CB -0.301 30.014 30.300 0.025 0.000 0.864 36 R HN 0.288 nan 8.270 nan 0.000 0.440 37 R N 1.203 121.660 120.500 -0.073 0.000 2.083 37 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 37 R C 2.072 178.292 176.300 -0.134 0.000 1.137 37 R CA 1.428 57.481 56.100 -0.080 0.000 0.951 37 R CB -0.288 29.967 30.300 -0.076 0.000 0.851 37 R HN 0.186 nan 8.270 nan 0.000 0.434 38 L N 0.539 121.599 121.223 -0.272 0.000 2.093 38 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 38 L C 2.897 179.538 176.870 -0.383 0.000 1.085 38 L CA 1.396 55.963 54.840 -0.455 0.000 0.755 38 L CB -0.493 40.965 42.059 -1.001 0.000 0.904 38 L HN 0.414 nan 8.230 nan 0.000 0.435 39 Q N -0.338 119.289 119.800 -0.289 0.000 2.061 39 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 39 Q C 2.081 178.051 176.000 -0.050 0.000 0.984 39 Q CA 2.373 58.160 55.803 -0.026 0.000 0.846 39 Q CB -0.013 28.763 28.738 0.064 0.000 0.902 39 Q HN 0.457 nan 8.270 nan 0.000 0.421 40 T N 1.177 115.682 114.554 -0.083 0.000 2.708 40 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 40 T C 1.828 176.388 174.700 -0.233 0.000 1.037 40 T CA 1.444 63.467 62.100 -0.128 0.000 1.146 40 T CB -0.249 68.573 68.868 -0.077 0.000 0.865 40 T HN 0.266 nan 8.240 nan 0.000 0.435 41 I N 0.819 121.303 120.570 -0.144 0.000 2.151 41 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 41 I C 2.207 178.257 176.117 -0.110 0.000 1.080 41 I CA 1.077 62.316 61.300 -0.103 0.000 1.339 41 I CB -0.390 37.618 38.000 0.014 0.000 1.039 41 I HN 0.193 nan 8.210 nan 0.000 0.409 42 I N 0.560 121.098 120.570 -0.052 0.000 2.202 42 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 42 I C 2.500 178.593 176.117 -0.041 0.000 1.091 42 I CA 1.631 62.932 61.300 0.002 0.000 1.368 42 I CB -1.343 36.716 38.000 0.098 0.000 1.058 42 I HN 0.323 nan 8.210 nan 0.000 0.410 43 E N 0.608 120.767 120.200 -0.069 0.000 2.051 43 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 43 E C 2.214 178.732 176.600 -0.136 0.000 0.991 43 E CA 1.048 57.400 56.400 -0.079 0.000 0.799 43 E CB -0.110 29.548 29.700 -0.069 0.000 0.748 43 E HN 0.444 nan 8.360 nan 0.000 0.449 44 R N -0.304 120.030 120.500 -0.276 0.000 2.299 44 R HA 0.054 4.393 4.340 -0.000 0.000 0.197 44 R C 0.925 177.080 176.300 -0.242 0.000 0.971 44 R CA 0.483 56.365 56.100 -0.365 0.000 1.030 44 R CB 0.238 30.043 30.300 -0.826 0.000 0.932 44 R HN 0.213 nan 8.270 nan 0.000 0.477 45 G N 1.494 110.201 108.800 -0.155 0.000 2.295 45 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 45 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 45 G C -0.551 174.411 174.900 0.104 0.000 1.055 45 G CA -0.177 44.913 45.100 -0.018 0.000 0.922 45 G HN 0.249 nan 8.290 nan 0.000 0.503 46 Y N 0.655 120.961 120.300 0.010 0.000 2.637 46 Y HA 0.345 4.895 4.550 -0.000 0.000 0.350 46 Y C 1.886 177.791 175.900 0.008 0.000 1.069 46 Y CA -0.350 57.753 58.100 0.006 0.000 1.397 46 Y CB 0.529 38.989 38.460 0.000 0.000 1.163 46 Y HN 0.158 nan 8.280 nan 0.000 0.527 47 G N 3.269 112.165 108.800 0.161 0.000 2.422 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 47 G C 1.623 176.560 174.900 0.062 0.000 1.146 47 G CA 0.663 45.817 45.100 0.089 0.000 0.769 47 G HN 0.612 nan 8.290 nan 0.000 0.547 48 L N 0.364 121.611 121.223 0.041 0.000 1.994 48 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 48 L C 2.808 179.700 176.870 0.036 0.000 1.071 48 L CA 2.130 56.982 54.840 0.020 0.000 0.745 48 L CB -0.744 41.307 42.059 -0.013 0.000 0.892 48 L HN 0.185 nan 8.230 nan 0.000 0.431 49 Q N -1.026 118.809 119.800 0.058 0.000 2.124 49 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 49 Q C 2.187 178.231 176.000 0.073 0.000 0.977 49 Q CA 2.128 57.971 55.803 0.067 0.000 0.850 49 Q CB -0.352 28.447 28.738 0.103 0.000 0.901 49 Q HN 0.528 nan 8.270 nan 0.000 0.429 50 M N -0.093 119.559 119.600 0.086 0.000 2.159 50 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 50 M C 2.143 178.488 176.300 0.075 0.000 1.063 50 M CA 1.857 57.206 55.300 0.081 0.000 1.110 50 M CB -0.274 32.371 32.600 0.076 0.000 1.374 50 M HN 0.177 nan 8.290 nan 0.000 0.411 51 R N 0.822 121.358 120.500 0.060 0.000 2.115 51 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 51 R C 1.483 177.816 176.300 0.054 0.000 1.111 51 R CA 1.662 57.793 56.100 0.052 0.000 0.976 51 R CB -0.560 29.761 30.300 0.036 0.000 0.870 51 R HN 0.388 nan 8.270 nan 0.000 0.445 52 E N 0.922 121.149 120.200 0.045 0.000 2.204 52 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 52 E C 1.975 178.602 176.600 0.046 0.000 0.989 52 E CA 1.184 57.603 56.400 0.033 0.000 0.824 52 E CB -0.104 29.608 29.700 0.020 0.000 0.756 52 E HN 0.398 nan 8.360 nan 0.000 0.477 53 L N 1.188 122.460 121.223 0.082 0.000 2.083 53 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 53 L C 1.914 178.911 176.870 0.212 0.000 1.083 53 L CA 0.850 55.773 54.840 0.138 0.000 0.752 53 L CB -0.350 41.820 42.059 0.185 0.000 0.899 53 L HN 0.060 nan 8.230 nan 0.000 0.433 54 D N -0.015 120.497 120.400 0.187 0.000 2.182 54 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 54 D C 2.189 178.596 176.300 0.178 0.000 0.986 54 D CA 0.923 55.059 54.000 0.227 0.000 0.847 54 D CB -0.145 40.728 40.800 0.122 0.000 0.942 54 D HN 0.118 nan 8.370 nan 0.000 0.467 55 R N 0.956 121.500 120.500 0.074 0.000 2.316 55 R HA 0.006 4.346 4.340 -0.000 0.000 0.202 55 R C 1.616 177.875 176.300 -0.067 0.000 1.029 55 R CA 0.213 56.319 56.100 0.012 0.000 1.018 55 R CB -0.309 29.990 30.300 -0.002 0.000 0.888 55 R HN 0.498 nan 8.270 nan 0.000 0.471 56 E N -0.485 119.616 120.200 -0.165 0.000 2.427 56 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 56 E C -0.418 175.762 176.600 -0.701 0.000 1.028 56 E CA 0.359 56.499 56.400 -0.433 0.000 0.864 56 E CB 0.064 29.417 29.700 -0.577 0.000 0.813 56 E HN 0.102 nan 8.360 nan 0.000 0.514 57 F N 0.982 120.932 119.950 -0.001 0.000 2.411 57 F HA 0.450 4.977 4.527 -0.000 0.000 0.352 57 F C 0.968 176.756 175.800 -0.021 0.000 1.123 57 F CA -0.800 57.195 58.000 -0.008 0.000 1.044 57 F CB 1.623 40.620 39.000 -0.003 0.000 1.135 57 F HN -0.216 nan 8.300 nan 0.000 0.461 58 G N 1.356 110.212 108.800 0.093 0.000 2.753 58 G HA2 0.610 4.570 3.960 -0.000 0.000 0.285 58 G HA3 0.610 4.570 3.960 -0.000 0.000 0.285 58 G C -1.597 173.321 174.900 0.031 0.000 1.344 58 G CA -0.476 44.641 45.100 0.028 0.000 1.050 58 G HN 0.518 nan 8.290 nan 0.000 0.532 59 E N -0.945 119.247 120.200 -0.014 0.000 2.304 59 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 59 E C -2.204 174.357 176.600 -0.064 0.000 0.898 59 E CA -0.689 55.694 56.400 -0.028 0.000 0.764 59 E CB 2.482 32.170 29.700 -0.019 0.000 1.216 59 E HN 0.255 nan 8.360 nan 0.000 0.419 60 L N 4.534 125.703 121.223 -0.089 0.000 2.415 60 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 60 L C -0.634 176.156 176.870 -0.134 0.000 0.984 60 L CA -0.365 54.397 54.840 -0.131 0.000 0.853 60 L CB 1.104 43.036 42.059 -0.211 0.000 1.215 60 L HN 0.442 nan 8.230 nan 0.000 0.419 61 K N 2.469 122.813 120.400 -0.093 0.000 2.494 61 K HA -0.052 4.268 4.320 -0.000 0.000 0.273 61 K C 1.021 177.575 176.600 -0.077 0.000 0.970 61 K CA 0.506 56.754 56.287 -0.065 0.000 0.963 61 K CB 0.688 33.166 32.500 -0.036 0.000 0.913 61 K HN 0.713 nan 8.250 nan 0.000 0.502 62 E N 2.161 122.335 120.200 -0.044 0.000 2.097 62 E HA -0.273 4.076 4.350 -0.000 0.000 0.196 62 E C 0.982 177.576 176.600 -0.010 0.000 1.000 62 E CA 1.378 57.761 56.400 -0.028 0.000 0.804 62 E CB 0.263 29.963 29.700 -0.001 0.000 0.740 62 E HN 0.446 nan 8.360 nan 0.000 0.454 63 E N -0.133 120.072 120.200 0.007 0.000 2.150 63 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 63 E C 2.135 178.771 176.600 0.060 0.000 0.985 63 E CA 1.354 57.777 56.400 0.040 0.000 0.814 63 E CB -0.262 29.468 29.700 0.049 0.000 0.752 63 E HN 0.330 nan 8.360 nan 0.000 0.466 64 T N 0.798 115.363 114.554 0.019 0.000 2.777 64 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 64 T C 2.200 176.876 174.700 -0.041 0.000 1.040 64 T CA 1.189 63.299 62.100 0.015 0.000 1.141 64 T CB -0.494 68.314 68.868 -0.100 0.000 0.868 64 T HN 0.230 nan 8.240 nan 0.000 0.444 65 C N 1.547 120.740 119.300 -0.180 0.000 2.398 65 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 65 C C 2.913 177.970 174.990 0.112 0.000 1.222 65 C CA 0.640 59.497 59.018 -0.270 0.000 1.746 65 C CB -1.022 26.541 27.740 -0.295 0.000 2.039 65 C HN 0.536 nan 8.230 nan 0.000 0.470 66 R N 0.031 120.591 120.500 0.100 0.000 2.096 66 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 66 R C 2.191 178.584 176.300 0.155 0.000 1.127 66 R CA 1.810 57.993 56.100 0.139 0.000 0.968 66 R CB -0.768 29.591 30.300 0.100 0.000 0.861 66 R HN 0.553 nan 8.270 nan 0.000 0.440 67 T N 1.440 116.085 114.554 0.151 0.000 2.746 67 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 67 T C 1.907 176.698 174.700 0.151 0.000 1.039 67 T CA 1.159 63.349 62.100 0.151 0.000 1.142 67 T CB -0.132 68.847 68.868 0.185 0.000 0.866 67 T HN 0.141 nan 8.240 nan 0.000 0.444 68 I N 0.490 121.197 120.570 0.228 0.000 2.226 68 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 68 I C 2.177 178.386 176.117 0.153 0.000 1.100 68 I CA 1.263 62.734 61.300 0.285 0.000 1.374 68 I CB -0.366 37.872 38.000 0.397 0.000 1.057 68 I HN 0.218 nan 8.210 nan 0.000 0.413 69 I N 0.439 121.125 120.570 0.193 0.000 2.226 69 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 69 I C 2.188 178.356 176.117 0.086 0.000 1.100 69 I CA 1.445 62.833 61.300 0.145 0.000 1.374 69 I CB -0.378 37.758 38.000 0.226 0.000 1.057 69 I HN 0.228 nan 8.210 nan 0.000 0.413 70 D N 1.103 121.584 120.400 0.135 0.000 2.144 70 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 70 D C 2.129 178.451 176.300 0.036 0.000 0.984 70 D CA 1.254 55.373 54.000 0.198 0.000 0.834 70 D CB -0.028 40.946 40.800 0.290 0.000 0.955 70 D HN 0.285 nan 8.370 nan 0.000 0.465 71 I N -0.181 120.334 120.570 -0.093 0.000 2.179 71 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 71 I C 2.496 178.352 176.117 -0.435 0.000 1.088 71 I CA 0.883 62.009 61.300 -0.291 0.000 1.357 71 I CB -0.231 37.537 38.000 -0.386 0.000 1.051 71 I HN 0.069 nan 8.210 nan 0.000 0.409 72 M N -0.171 119.061 119.600 -0.613 0.000 2.117 72 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 72 M C 2.292 178.290 176.300 -0.504 0.000 1.065 72 M CA 1.692 56.490 55.300 -0.837 0.000 1.114 72 M CB -0.474 31.377 32.600 -1.249 0.000 1.361 72 M HN 0.111 nan 8.290 nan 0.000 0.408 73 E N 0.874 120.920 120.200 -0.257 0.000 2.110 73 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 73 E C 1.886 178.387 176.600 -0.166 0.000 0.988 73 E CA 1.427 57.886 56.400 0.099 0.000 0.804 73 E CB -0.270 29.648 29.700 0.363 0.000 0.745 73 E HN 0.456 nan 8.360 nan 0.000 0.458 74 M N -1.039 118.158 119.600 -0.672 0.000 2.086 74 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 74 M C 1.480 177.221 176.300 -0.931 0.000 1.067 74 M CA 1.621 55.985 55.300 -1.560 0.000 1.116 74 M CB -0.205 31.479 32.600 -1.527 0.000 1.348 74 M HN 0.195 nan 8.290 nan 0.000 0.407 75 Y N -0.819 119.147 120.300 -0.558 0.000 2.293 75 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 75 Y C 2.481 178.226 175.900 -0.258 0.000 1.137 75 Y CA 1.947 59.811 58.100 -0.392 0.000 1.202 75 Y CB -0.680 37.563 38.460 -0.361 0.000 0.990 75 Y HN 0.508 nan 8.280 nan 0.000 0.537 76 H N -0.178 118.877 119.070 -0.025 0.000 2.321 76 H HA -0.164 4.391 4.556 -0.000 0.000 0.300 76 H C 2.177 177.562 175.328 0.095 0.000 1.087 76 H CA 1.670 57.804 56.048 0.144 0.000 1.319 76 H CB -0.327 29.668 29.762 0.389 0.000 1.379 76 H HN 0.215 nan 8.280 nan 0.000 0.501 77 A N 0.758 123.443 122.820 -0.224 0.000 1.877 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 77 A C 2.660 180.081 177.584 -0.272 0.000 1.186 77 A CA 1.652 53.491 52.037 -0.330 0.000 0.620 77 A CB -0.992 17.681 19.000 -0.545 0.000 0.822 77 A HN 0.480 nan 8.150 nan 0.000 0.443 78 L N -1.587 119.429 121.223 -0.344 0.000 2.017 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 78 L C 2.787 179.621 176.870 -0.059 0.000 1.073 78 L CA 1.694 56.389 54.840 -0.242 0.000 0.745 78 L CB -0.681 41.153 42.059 -0.376 0.000 0.894 78 L HN 0.593 nan 8.230 nan 0.000 0.432 79 H N -0.341 118.662 119.070 -0.111 0.000 2.357 79 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 79 H C 2.259 177.666 175.328 0.132 0.000 1.082 79 H CA 1.786 57.835 56.048 0.001 0.000 1.342 79 H CB 0.257 29.980 29.762 -0.066 0.000 1.389 79 H HN 0.077 nan 8.280 nan 0.000 0.511 80 V N 0.474 120.474 119.914 0.142 0.000 2.255 80 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 80 V C 2.719 178.871 176.094 0.097 0.000 1.051 80 V CA 1.949 64.318 62.300 0.115 0.000 1.018 80 V CB -0.717 31.092 31.823 -0.023 0.000 0.641 80 V HN 0.408 nan 8.190 nan 0.000 0.445 81 S N -1.371 114.369 115.700 0.066 0.000 2.365 81 S HA -0.308 4.162 4.470 -0.000 0.000 0.225 81 S C 1.472 176.122 174.600 0.083 0.000 1.039 81 S CA 2.267 60.517 58.200 0.084 0.000 1.033 81 S CB -0.536 62.694 63.200 0.050 0.000 0.887 81 S HN 0.776 nan 8.310 nan 0.000 0.447 82 W N 2.513 123.736 121.300 -0.128 0.000 2.380 82 W HA -0.199 4.461 4.660 -0.000 0.000 0.317 82 W C 2.735 179.154 176.519 -0.167 0.000 1.196 82 W CA 1.926 59.174 57.345 -0.161 0.000 1.307 82 W CB -0.862 28.458 29.460 -0.233 0.000 1.157 82 W HN 0.340 nan 8.180 nan 0.000 0.483 83 S N 0.588 116.303 115.700 0.025 0.000 2.402 83 S HA -0.278 4.192 4.470 -0.000 0.000 0.233 83 S C 1.421 175.895 174.600 -0.210 0.000 1.030 83 S CA 1.701 59.799 58.200 -0.170 0.000 1.003 83 S CB -0.955 62.292 63.200 0.080 0.000 0.813 83 S HN 0.424 nan 8.310 nan 0.000 0.477 84 N N 1.232 119.872 118.700 -0.100 0.000 2.314 84 N HA 0.326 5.066 4.740 -0.000 0.000 0.200 84 N C -0.083 175.359 175.510 -0.115 0.000 1.135 84 N CA 0.072 53.077 53.050 -0.075 0.000 0.835 84 N CB -0.035 38.461 38.487 0.015 0.000 0.989 84 N HN 0.500 nan 8.380 nan 0.000 0.478 85 L N 0.392 121.490 121.223 -0.208 0.000 2.439 85 L HA 0.112 4.452 4.340 -0.000 0.000 0.259 85 L C 1.298 178.040 176.870 -0.214 0.000 1.129 85 L CA -0.310 54.411 54.840 -0.198 0.000 0.803 85 L CB 0.939 42.855 42.059 -0.239 0.000 1.161 85 L HN -0.080 nan 8.230 nan 0.000 0.462 86 Q N 0.044 119.752 119.800 -0.153 0.000 2.385 86 Q HA 0.039 4.379 4.340 -0.000 0.000 0.195 86 Q C -0.563 175.360 176.000 -0.129 0.000 0.977 86 Q CA 0.199 55.927 55.803 -0.126 0.000 0.856 86 Q CB -0.035 28.653 28.738 -0.083 0.000 0.986 86 Q HN 0.681 nan 8.270 nan 0.000 0.558 87 D N 1.770 122.109 120.400 -0.102 0.000 2.339 87 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 87 D C -0.769 175.459 176.300 -0.121 0.000 1.183 87 D CA -0.271 53.673 54.000 -0.094 0.000 0.859 87 D CB 0.474 41.240 40.800 -0.056 0.000 1.067 87 D HN 0.081 nan 8.370 nan 0.000 0.484 88 Q N 2.032 121.733 119.800 -0.165 0.000 2.361 88 Q HA 0.133 4.473 4.340 -0.000 0.000 0.250 88 Q C -0.339 175.639 176.000 -0.037 0.000 1.023 88 Q CA -0.374 55.333 55.803 -0.160 0.000 0.915 88 Q CB 0.697 29.236 28.738 -0.332 0.000 1.238 88 Q HN 0.386 nan 8.270 nan 0.000 0.451 89 Q N 1.326 121.122 119.800 -0.007 0.000 2.912 89 Q HA -0.022 4.318 4.340 -0.000 0.000 0.231 89 Q C -0.198 175.824 176.000 0.036 0.000 1.304 89 Q CA 0.236 56.045 55.803 0.011 0.000 0.894 89 Q CB -0.396 28.349 28.738 0.010 0.000 1.757 89 Q HN 0.728 nan 8.270 nan 0.000 0.521 90 S N -0.576 115.150 115.700 0.043 0.000 3.402 90 S HA -0.227 4.243 4.470 -0.000 0.000 0.329 90 S C 0.326 174.983 174.600 0.095 0.000 1.194 90 S CA 0.450 58.686 58.200 0.061 0.000 0.951 90 S CB -1.591 61.632 63.200 0.038 0.000 0.975 90 S HN 0.607 nan 8.310 nan 0.000 0.574 91 I N 2.427 123.085 120.570 0.147 0.000 2.406 91 I HA 0.081 4.250 4.170 -0.000 0.000 0.293 91 I C 0.632 176.905 176.117 0.261 0.000 1.101 91 I CA -0.276 61.140 61.300 0.194 0.000 1.334 91 I CB 0.280 38.444 38.000 0.273 0.000 1.421 91 I HN 0.096 nan 8.210 nan 0.000 0.513 92 D N 6.083 126.548 120.400 0.108 0.000 2.417 92 D HA -0.085 4.555 4.640 -0.000 0.000 0.250 92 D C 1.160 177.390 176.300 -0.116 0.000 1.166 92 D CA 0.354 54.384 54.000 0.050 0.000 0.881 92 D CB 0.950 41.755 40.800 0.009 0.000 1.164 92 D HN 0.565 nan 8.370 nan 0.000 0.467 93 E N 3.490 123.568 120.200 -0.204 0.000 2.160 93 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 93 E C 1.756 178.114 176.600 -0.404 0.000 0.991 93 E CA 0.637 56.630 56.400 -0.678 0.000 0.810 93 E CB 0.092 29.431 29.700 -0.603 0.000 0.742 93 E HN 0.533 nan 8.360 nan 0.000 0.466 94 R N 0.339 120.718 120.500 -0.202 0.000 2.211 94 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 94 R C 1.965 178.198 176.300 -0.113 0.000 1.144 94 R CA 1.225 57.244 56.100 -0.135 0.000 0.992 94 R CB 0.023 30.274 30.300 -0.081 0.000 0.869 94 R HN 0.053 nan 8.270 nan 0.000 0.462 95 R N 0.140 120.562 120.500 -0.131 0.000 2.210 95 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 95 R C 1.454 177.729 176.300 -0.042 0.000 1.010 95 R CA 1.113 57.173 56.100 -0.067 0.000 1.008 95 R CB 0.443 30.703 30.300 -0.068 0.000 0.923 95 R HN 0.278 nan 8.270 nan 0.000 0.469 96 V N -1.217 118.597 119.914 -0.166 0.000 3.039 96 V HA 0.300 4.419 4.120 -0.000 0.000 0.369 96 V C -0.090 176.024 176.094 0.034 0.000 1.344 96 V CA -0.279 61.949 62.300 -0.120 0.000 1.270 96 V CB 0.318 31.936 31.823 -0.342 0.000 1.284 96 V HN -0.145 nan 8.190 nan 0.000 0.518 97 T N 1.940 116.517 114.554 0.037 0.000 2.812 97 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 97 T C -0.768 173.752 174.700 -0.300 0.000 0.990 97 T CA -0.241 61.791 62.100 -0.112 0.000 0.960 97 T CB 1.626 70.398 68.868 -0.160 0.000 0.948 97 T HN 0.318 nan 8.240 nan 0.000 0.438 98 F N 4.039 123.516 119.950 -0.788 0.000 2.541 98 F HA 0.262 4.789 4.527 0.000 0.000 0.378 98 F C 0.541 176.113 175.800 -0.381 0.000 1.068 98 F CA -0.802 56.549 58.000 -1.083 0.000 1.199 98 F CB 0.173 38.716 39.000 -0.761 0.000 1.091 98 F HN 0.540 nan 8.300 nan 0.000 0.555 99 L N 5.638 126.380 121.223 -0.803 0.000 2.590 99 L HA 0.317 4.657 4.340 -0.000 0.000 0.227 99 L C 1.423 177.933 176.870 -0.600 0.000 1.099 99 L CA 0.466 55.002 54.840 -0.506 0.000 0.872 99 L CB -0.752 41.135 42.059 -0.285 0.000 1.088 99 L HN 1.012 nan 8.230 nan 0.000 0.479 100 G N 0.326 108.310 108.800 -1.360 0.000 2.496 100 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.243 100 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.243 100 G C -0.564 174.032 174.900 -0.507 0.000 1.176 100 G CA -0.372 44.137 45.100 -0.986 0.000 0.940 100 G HN -0.035 nan 8.290 nan 0.000 0.573 101 F N 0.359 120.378 119.950 0.116 0.000 2.675 101 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 101 F C -0.079 175.798 175.800 0.129 0.000 1.106 101 F CA -0.098 58.034 58.000 0.219 0.000 0.970 101 F CB 1.947 41.163 39.000 0.360 0.000 1.385 101 F HN 0.625 nan 8.300 nan 0.000 0.489 102 D N 0.367 120.985 120.400 0.364 0.000 2.280 102 D HA 0.505 5.144 4.640 -0.000 0.000 0.243 102 D C 0.612 176.991 176.300 0.131 0.000 1.129 102 D CA 0.070 54.176 54.000 0.178 0.000 0.848 102 D CB 1.659 42.538 40.800 0.132 0.000 1.107 102 D HN 0.620 nan 8.370 nan 0.000 0.471 103 A N 3.751 126.625 122.820 0.089 0.000 1.940 103 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 103 A C 2.073 179.668 177.584 0.019 0.000 1.176 103 A CA 1.819 53.891 52.037 0.059 0.000 0.631 103 A CB -0.731 18.299 19.000 0.049 0.000 0.814 103 A HN 0.670 nan 8.150 nan 0.000 0.446 104 A N -0.774 122.052 122.820 0.011 0.000 1.872 104 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 104 A C 2.305 179.872 177.584 -0.028 0.000 1.187 104 A CA 2.269 54.300 52.037 -0.009 0.000 0.614 104 A CB -0.904 18.092 19.000 -0.007 0.000 0.826 104 A HN 0.586 nan 8.150 nan 0.000 0.442 105 T N -1.832 112.710 114.554 -0.019 0.000 3.023 105 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 105 T C 0.663 175.295 174.700 -0.113 0.000 1.050 105 T CA 0.736 62.810 62.100 -0.044 0.000 1.088 105 T CB 0.092 68.961 68.868 0.001 0.000 0.946 105 T HN 0.541 nan 8.240 nan 0.000 0.480 106 E N 0.832 120.981 120.200 -0.085 0.000 3.385 106 E HA 0.564 4.914 4.350 -0.000 0.000 0.206 106 E C 1.104 177.591 176.600 -0.189 0.000 0.997 106 E CA -0.284 55.983 56.400 -0.221 0.000 1.278 106 E CB 0.710 30.485 29.700 0.125 0.000 1.165 106 E HN 0.405 nan 8.360 nan 0.000 0.452 107 A N 0.895 123.613 122.820 -0.171 0.000 1.929 107 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 107 A C 2.120 179.646 177.584 -0.097 0.000 1.176 107 A CA 0.976 52.967 52.037 -0.076 0.000 0.628 107 A CB -0.094 18.872 19.000 -0.057 0.000 0.816 107 A HN 0.152 nan 8.150 nan 0.000 0.444 108 R N -1.461 118.899 120.500 -0.233 0.000 2.091 108 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 108 R C 1.940 178.219 176.300 -0.036 0.000 1.136 108 R CA 1.911 57.903 56.100 -0.180 0.000 0.959 108 R CB -0.451 29.672 30.300 -0.295 0.000 0.856 108 R HN 0.648 nan 8.270 nan 0.000 0.437 109 Y N 0.055 120.221 120.300 -0.223 0.000 2.163 109 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 109 Y C 2.046 177.871 175.900 -0.126 0.000 1.136 109 Y CA 0.316 58.179 58.100 -0.396 0.000 1.147 109 Y CB -0.963 36.844 38.460 -1.087 0.000 0.987 109 Y HN 0.041 nan 8.280 nan 0.000 0.509 110 L N 0.373 121.706 121.223 0.183 0.000 2.046 110 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 110 L C 2.387 179.420 176.870 0.271 0.000 1.077 110 L CA 2.181 57.227 54.840 0.343 0.000 0.747 110 L CB -1.249 40.995 42.059 0.308 0.000 0.896 110 L HN 0.192 nan 8.230 nan 0.000 0.432 111 G N -1.781 107.136 108.800 0.196 0.000 2.442 111 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 111 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 111 G C 1.544 176.597 174.900 0.255 0.000 1.141 111 G CA 1.019 46.233 45.100 0.189 0.000 0.763 111 G HN 0.505 nan 8.290 nan 0.000 0.554 112 Y N 0.968 121.347 120.300 0.133 0.000 2.220 112 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 112 Y C 2.885 178.917 175.900 0.220 0.000 1.129 112 Y CA 0.899 59.091 58.100 0.154 0.000 1.161 112 Y CB -0.310 38.213 38.460 0.105 0.000 0.997 112 Y HN 0.041 nan 8.280 nan 0.000 0.522 113 V N 0.624 120.676 119.914 0.230 0.000 2.287 113 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 113 V C 2.370 178.466 176.094 0.003 0.000 1.053 113 V CA 2.427 64.783 62.300 0.094 0.000 1.027 113 V CB -0.557 31.394 31.823 0.214 0.000 0.646 113 V HN 0.336 nan 8.190 nan 0.000 0.447 114 R N -1.157 119.420 120.500 0.128 0.000 2.120 114 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 114 R C 2.206 178.564 176.300 0.097 0.000 1.123 114 R CA 1.837 58.026 56.100 0.149 0.000 0.975 114 R CB -0.450 29.974 30.300 0.205 0.000 0.866 114 R HN 0.567 nan 8.270 nan 0.000 0.446 115 F N 0.872 120.787 119.950 -0.057 0.000 2.163 115 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 115 F C 2.104 177.799 175.800 -0.175 0.000 1.094 115 F CA 1.240 59.181 58.000 -0.100 0.000 1.290 115 F CB 0.039 38.979 39.000 -0.100 0.000 1.017 115 F HN -0.136 nan 8.300 nan 0.000 0.483 116 M N -0.073 119.409 119.600 -0.196 0.000 2.159 116 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 116 M C 2.086 178.246 176.300 -0.233 0.000 1.063 116 M CA 1.162 56.302 55.300 -0.267 0.000 1.110 116 M CB -1.228 31.228 32.600 -0.241 0.000 1.374 116 M HN 0.105 nan 8.290 nan 0.000 0.411 117 V N 0.298 120.115 119.914 -0.162 0.000 2.374 117 V HA -0.125 3.995 4.120 -0.000 0.000 0.241 117 V C 1.984 178.018 176.094 -0.099 0.000 1.034 117 V CA 1.273 63.513 62.300 -0.099 0.000 1.037 117 V CB -0.655 31.173 31.823 0.008 0.000 0.682 117 V HN 0.357 nan 8.190 nan 0.000 0.463 118 N N 0.138 118.786 118.700 -0.087 0.000 2.290 118 N HA -0.033 4.707 4.740 -0.000 0.000 0.179 118 N C 1.616 177.027 175.510 -0.164 0.000 1.016 118 N CA 1.084 54.087 53.050 -0.077 0.000 0.871 118 N CB 0.014 38.493 38.487 -0.013 0.000 0.987 118 N HN 0.343 nan 8.380 nan 0.000 0.431 119 V N 1.359 121.081 119.914 -0.320 0.000 2.436 119 V HA 0.022 4.142 4.120 -0.000 0.000 0.240 119 V C 1.857 177.703 176.094 -0.413 0.000 1.040 119 V CA 1.034 63.077 62.300 -0.430 0.000 1.052 119 V CB -0.165 31.175 31.823 -0.804 0.000 0.707 119 V HN 0.108 nan 8.190 nan 0.000 0.469 120 E N 0.573 120.470 120.200 -0.505 0.000 2.285 120 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 120 E C 1.816 178.279 176.600 -0.229 0.000 0.997 120 E CA 0.948 57.147 56.400 -0.336 0.000 0.845 120 E CB -0.178 29.334 29.700 -0.312 0.000 0.782 120 E HN 0.667 nan 8.360 nan 0.000 0.491 121 G N 2.100 110.771 108.800 -0.215 0.000 2.137 121 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 121 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 121 G C 0.265 175.058 174.900 -0.178 0.000 1.002 121 G CA 0.481 45.486 45.100 -0.158 0.000 0.702 121 G HN 0.254 nan 8.290 nan 0.000 0.515 122 R N -0.884 119.475 120.500 -0.234 0.000 2.457 122 R HA 0.524 4.864 4.340 -0.000 0.000 0.284 122 R C 0.803 176.900 176.300 -0.337 0.000 1.024 122 R CA -0.643 55.230 56.100 -0.379 0.000 1.025 122 R CB 0.195 30.212 30.300 -0.471 0.000 1.063 122 R HN 0.590 nan 8.270 nan 0.000 0.493 123 Y N 0.284 120.390 120.300 -0.323 0.000 3.589 123 Y HA -0.270 4.280 4.550 0.000 0.000 0.218 123 Y C 1.372 177.128 175.900 -0.239 0.000 1.234 123 Y CA 1.188 58.963 58.100 -0.543 0.000 1.576 123 Y CB -2.529 35.166 38.460 -1.275 0.000 1.487 123 Y HN 0.811 nan 8.280 nan 0.000 0.616 124 T N -5.345 109.223 114.554 0.024 0.000 3.072 124 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 124 T C 1.269 175.969 174.700 -0.000 0.000 1.127 124 T CA 1.622 63.731 62.100 0.014 0.000 1.107 124 T CB -0.163 68.664 68.868 -0.068 0.000 0.910 124 T HN 0.690 nan 8.240 nan 0.000 0.513 125 H N -0.379 118.792 119.070 0.167 0.000 2.551 125 H HA 0.238 4.794 4.556 -0.000 0.000 0.266 125 H C -0.069 175.454 175.328 0.326 0.000 0.964 125 H CA -0.182 55.991 56.048 0.209 0.000 1.180 125 H CB -0.045 29.825 29.762 0.179 0.000 1.408 125 H HN 0.327 nan 8.280 nan 0.000 0.563 126 F N 2.111 122.182 119.950 0.202 0.000 2.563 126 F HA -0.036 4.491 4.527 -0.000 0.000 0.363 126 F C 1.117 176.991 175.800 0.124 0.000 1.123 126 F CA -0.710 57.401 58.000 0.185 0.000 1.307 126 F CB 0.191 39.384 39.000 0.322 0.000 1.115 126 F HN -0.007 nan 8.300 nan 0.000 0.592 127 D N 2.471 122.954 120.400 0.139 0.000 2.338 127 D HA 0.255 4.895 4.640 -0.000 0.000 0.255 127 D C 0.632 176.835 176.300 -0.161 0.000 1.237 127 D CA 0.053 54.040 54.000 -0.022 0.000 0.883 127 D CB 1.123 41.878 40.800 -0.074 0.000 1.087 127 D HN 0.579 nan 8.370 nan 0.000 0.485 128 A N 3.332 125.911 122.820 -0.401 0.000 2.169 128 A HA 0.447 4.767 4.320 -0.000 0.000 0.212 128 A C 1.370 178.581 177.584 -0.620 0.000 1.153 128 A CA 0.887 52.279 52.037 -1.076 0.000 0.756 128 A CB -0.668 17.703 19.000 -1.048 0.000 0.813 128 A HN 0.967 nan 8.150 nan 0.000 0.471 129 G N -1.108 107.496 108.800 -0.327 0.000 2.642 129 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 129 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 129 G C 0.648 175.425 174.900 -0.206 0.000 1.338 129 G CA 0.730 45.710 45.100 -0.200 0.000 0.883 129 G HN 1.201 nan 8.290 nan 0.000 0.570 130 T N -3.798 110.636 114.554 -0.201 0.000 3.086 130 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 130 T C 0.978 175.351 174.700 -0.546 0.000 1.074 130 T CA 1.391 63.283 62.100 -0.346 0.000 0.988 130 T CB 0.003 68.637 68.868 -0.391 0.000 0.988 130 T HN 0.723 nan 8.240 nan 0.000 0.530 131 H N 0.699 119.708 119.070 -0.102 0.000 2.567 131 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 131 H C 1.488 176.781 175.328 -0.059 0.000 1.148 131 H CA -0.173 55.837 56.048 -0.063 0.000 1.031 131 H CB 0.448 30.185 29.762 -0.042 0.000 1.691 131 H HN 0.507 nan 8.280 nan 0.000 0.588 132 G N 1.432 110.185 108.800 -0.079 0.000 2.338 132 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.296 132 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.296 132 G C 0.138 175.101 174.900 0.105 0.000 1.040 132 G CA 0.464 45.521 45.100 -0.071 0.000 1.004 132 G HN 0.471 nan 8.290 nan 0.000 0.509 133 F N -2.861 117.124 119.950 0.058 0.000 2.884 133 F HA -0.186 4.341 4.527 -0.000 0.000 0.294 133 F C 0.990 176.806 175.800 0.026 0.000 0.723 133 F CA 0.514 58.518 58.000 0.008 0.000 1.294 133 F CB -1.913 37.139 39.000 0.088 0.000 1.551 133 F HN 0.557 nan 8.300 nan 0.000 0.363 134 N N 1.303 120.108 118.700 0.174 0.000 2.401 134 N HA 0.536 5.276 4.740 -0.000 0.000 0.255 134 N C 0.873 176.404 175.510 0.035 0.000 1.110 134 N CA 0.810 53.934 53.050 0.122 0.000 0.949 134 N CB 1.326 39.866 38.487 0.089 0.000 1.110 134 N HN 0.259 nan 8.380 nan 0.000 0.490 135 A N 3.635 126.468 122.820 0.022 0.000 2.067 135 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 135 A C 0.901 178.457 177.584 -0.046 0.000 1.156 135 A CA 1.142 53.152 52.037 -0.044 0.000 0.683 135 A CB -0.453 18.501 19.000 -0.077 0.000 0.808 135 A HN 0.890 nan 8.150 nan 0.000 0.455 136 Q N -1.720 118.068 119.800 -0.020 0.000 2.452 136 Q HA -0.206 4.134 4.340 -0.000 0.000 0.248 136 Q C 0.133 176.121 176.000 -0.021 0.000 0.874 136 Q CA 1.250 57.032 55.803 -0.034 0.000 1.208 136 Q CB -3.075 25.608 28.738 -0.091 0.000 1.569 136 Q HN 0.622 nan 8.270 nan 0.000 0.579 137 T N -0.587 113.963 114.554 -0.006 0.000 2.923 137 T HA 0.566 4.916 4.350 -0.000 0.000 0.311 137 T C -2.896 171.821 174.700 0.028 0.000 1.183 137 T CA -1.753 60.347 62.100 0.000 0.000 1.020 137 T CB 2.188 71.043 68.868 -0.023 0.000 1.165 137 T HN -0.084 nan 8.240 nan 0.000 0.482 138 P HA 0.278 nan 4.420 nan 0.000 0.268 138 P C 0.137 177.471 177.300 0.057 0.000 1.204 138 P CA -0.195 62.971 63.100 0.110 0.000 0.768 138 P CB 0.356 32.124 31.700 0.113 0.000 0.842 139 M N 0.427 120.091 119.600 0.107 0.000 2.260 139 M HA 0.068 4.548 4.480 -0.000 0.000 0.326 139 M C 1.460 177.660 176.300 -0.167 0.000 0.930 139 M CA 0.108 55.261 55.300 -0.245 0.000 1.051 139 M CB -0.517 31.718 32.600 -0.608 0.000 1.748 139 M HN 0.520 nan 8.290 nan 0.000 0.606 140 W N 2.765 124.188 121.300 0.205 0.000 2.332 140 W HA -0.204 4.456 4.660 -0.000 0.000 0.321 140 W C 1.423 178.057 176.519 0.191 0.000 1.219 140 W CA 1.992 59.553 57.345 0.359 0.000 1.277 140 W CB -0.189 29.512 29.460 0.401 0.000 1.161 140 W HN 0.294 nan 8.180 nan 0.000 0.476 141 E N 0.177 120.526 120.200 0.248 0.000 2.110 141 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 141 E C 1.942 178.527 176.600 -0.025 0.000 0.988 141 E CA 1.660 58.118 56.400 0.097 0.000 0.804 141 E CB -0.313 29.480 29.700 0.155 0.000 0.745 141 E HN 0.041 nan 8.360 nan 0.000 0.458 142 K N 0.596 120.958 120.400 -0.062 0.000 2.057 142 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 142 K C 1.720 178.291 176.600 -0.048 0.000 1.049 142 K CA 1.315 57.545 56.287 -0.095 0.000 0.931 142 K CB -0.379 32.022 32.500 -0.165 0.000 0.714 142 K HN 0.087 nan 8.250 nan 0.000 0.440 143 Y N 1.262 121.516 120.300 -0.076 0.000 2.274 143 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 143 Y C 2.190 177.981 175.900 -0.180 0.000 1.145 143 Y CA 0.966 59.001 58.100 -0.109 0.000 1.203 143 Y CB -0.397 37.995 38.460 -0.113 0.000 0.984 143 Y HN 0.176 nan 8.280 nan 0.000 0.533 144 Q N 0.020 119.753 119.800 -0.113 0.000 2.119 144 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 144 Q C 2.232 178.214 176.000 -0.029 0.000 0.972 144 Q CA 1.014 56.736 55.803 -0.135 0.000 0.847 144 Q CB -0.284 28.347 28.738 -0.178 0.000 0.903 144 Q HN 0.397 nan 8.270 nan 0.000 0.433 145 R N 0.172 120.663 120.500 -0.014 0.000 2.075 145 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 145 R C 2.307 178.611 176.300 0.007 0.000 1.126 145 R CA 0.978 57.081 56.100 0.004 0.000 0.963 145 R CB -0.548 29.752 30.300 0.001 0.000 0.858 145 R HN 0.371 nan 8.270 nan 0.000 0.435 146 M N 0.538 120.140 119.600 0.003 0.000 2.067 146 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 146 M C 2.422 178.716 176.300 -0.010 0.000 1.069 146 M CA 1.690 56.974 55.300 -0.027 0.000 1.117 146 M CB -0.508 32.060 32.600 -0.054 0.000 1.334 146 M HN 0.031 nan 8.290 nan 0.000 0.407 147 L N 0.105 121.335 121.223 0.011 0.000 2.042 147 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 147 L C 2.295 179.226 176.870 0.101 0.000 1.076 147 L CA 1.302 56.184 54.840 0.069 0.000 0.749 147 L CB -0.897 41.236 42.059 0.122 0.000 0.893 147 L HN 0.401 nan 8.230 nan 0.000 0.432 148 N N -0.103 118.649 118.700 0.087 0.000 2.120 148 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 148 N C 1.639 177.188 175.510 0.064 0.000 1.024 148 N CA 1.367 54.469 53.050 0.086 0.000 0.852 148 N CB -0.063 38.456 38.487 0.054 0.000 1.003 148 N HN 0.061 nan 8.380 nan 0.000 0.424 149 V N -0.705 119.237 119.914 0.048 0.000 2.323 149 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 149 V C 1.928 178.055 176.094 0.055 0.000 1.041 149 V CA 1.613 63.936 62.300 0.039 0.000 1.025 149 V CB -0.897 30.940 31.823 0.023 0.000 0.656 149 V HN 0.465 nan 8.190 nan 0.000 0.451 150 W N 1.066 122.258 121.300 -0.180 0.000 2.335 150 W HA -0.192 4.468 4.660 -0.000 0.000 0.311 150 W C 2.624 179.007 176.519 -0.227 0.000 1.213 150 W CA 1.980 59.163 57.345 -0.269 0.000 1.274 150 W CB -0.653 28.550 29.460 -0.428 0.000 1.148 150 W HN 0.335 nan 8.180 nan 0.000 0.498 151 H N -0.394 118.561 119.070 -0.192 0.000 2.524 151 H HA 0.107 4.663 4.556 -0.000 0.000 0.282 151 H C 2.065 177.275 175.328 -0.197 0.000 1.016 151 H CA 1.426 57.272 56.048 -0.337 0.000 1.270 151 H CB -0.912 28.721 29.762 -0.215 0.000 1.394 151 H HN 0.271 nan 8.280 nan 0.000 0.568 152 A N 0.355 123.165 122.820 -0.016 0.000 2.123 152 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 152 A C 1.277 178.841 177.584 -0.034 0.000 1.152 152 A CA -0.165 51.862 52.037 -0.016 0.000 0.728 152 A CB -0.298 18.704 19.000 0.005 0.000 0.814 152 A HN 0.284 nan 8.150 nan 0.000 0.464 153 C N 1.900 121.166 119.300 -0.057 0.000 2.633 153 C HA 0.202 4.662 4.460 -0.000 0.000 0.415 153 C C -0.347 174.609 174.990 -0.057 0.000 1.393 153 C CA -0.424 58.566 59.018 -0.046 0.000 1.700 153 C CB 0.186 27.902 27.740 -0.040 0.000 2.541 153 C HN 0.509 nan 8.230 nan 0.000 0.603 154 P HA -0.096 nan 4.420 nan 0.000 0.230 154 P C 0.275 177.570 177.300 -0.009 0.000 1.158 154 P CA 1.146 64.236 63.100 -0.017 0.000 0.769 154 P CB 0.337 32.036 31.700 -0.003 0.000 0.807 155 R N -0.037 120.461 120.500 -0.003 0.000 2.564 155 R HA 0.250 4.590 4.340 -0.000 0.000 0.284 155 R C 0.472 176.772 176.300 0.000 0.000 1.031 155 R CA -0.382 55.735 56.100 0.028 0.000 0.904 155 R CB 1.280 31.625 30.300 0.077 0.000 1.199 155 R HN -0.236 nan 8.270 nan 0.000 0.443 156 Q N 1.702 121.487 119.800 -0.024 0.000 2.408 156 Q HA 0.120 4.460 4.340 -0.000 0.000 0.205 156 Q C -0.672 175.251 176.000 -0.127 0.000 0.919 156 Q CA 0.690 56.382 55.803 -0.186 0.000 0.932 156 Q CB 0.549 28.930 28.738 -0.595 0.000 1.058 156 Q HN 0.454 nan 8.270 nan 0.000 0.517 157 Y N -1.080 119.245 120.300 0.042 0.000 2.562 157 Y HA 0.280 4.830 4.550 0.000 0.000 0.343 157 Y C -0.168 175.658 175.900 -0.124 0.000 1.025 157 Y CA -1.261 56.773 58.100 -0.109 0.000 1.082 157 Y CB 1.266 39.557 38.460 -0.281 0.000 1.264 157 Y HN 0.090 nan 8.280 nan 0.000 0.478 158 H N 0.306 119.491 119.070 0.191 0.000 2.750 158 H HA -0.149 4.407 4.556 -0.000 0.000 0.327 158 H C -1.204 174.168 175.328 0.074 0.000 1.199 158 H CA 0.003 56.114 56.048 0.106 0.000 1.149 158 H CB -1.761 28.059 29.762 0.098 0.000 1.543 158 H HN 0.499 nan 8.280 nan 0.000 0.427 159 L N 0.778 122.078 121.223 0.128 0.000 2.371 159 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 159 L C 1.368 178.277 176.870 0.065 0.000 1.124 159 L CA -0.206 54.684 54.840 0.083 0.000 0.816 159 L CB 1.072 43.161 42.059 0.051 0.000 1.129 159 L HN 0.434 nan 8.230 nan 0.000 0.448 160 S N 1.698 117.428 115.700 0.050 0.000 2.598 160 S HA 0.193 4.663 4.470 -0.000 0.000 0.256 160 S C 1.151 175.767 174.600 0.025 0.000 1.350 160 S CA -0.082 58.137 58.200 0.031 0.000 0.984 160 S CB 1.096 64.311 63.200 0.024 0.000 0.930 160 S HN 0.703 nan 8.310 nan 0.000 0.577 161 A N 0.951 123.781 122.820 0.016 0.000 1.969 161 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 161 A C 2.212 179.808 177.584 0.020 0.000 1.169 161 A CA 1.236 53.285 52.037 0.020 0.000 0.635 161 A CB -1.071 17.933 19.000 0.007 0.000 0.810 161 A HN 0.897 nan 8.150 nan 0.000 0.445 162 N N -0.289 118.419 118.700 0.015 0.000 2.142 162 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 162 N C 1.679 177.196 175.510 0.012 0.000 1.023 162 N CA 1.441 54.498 53.050 0.012 0.000 0.852 162 N CB -0.122 38.371 38.487 0.010 0.000 0.998 162 N HN 0.630 nan 8.380 nan 0.000 0.424 163 E N 0.690 120.900 120.200 0.016 0.000 2.058 163 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 163 E C 2.140 178.744 176.600 0.006 0.000 0.997 163 E CA 0.875 57.286 56.400 0.018 0.000 0.801 163 E CB -0.088 29.630 29.700 0.030 0.000 0.746 163 E HN 0.394 nan 8.360 nan 0.000 0.450 164 I N 1.663 122.236 120.570 0.004 0.000 2.208 164 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 164 I C 2.143 178.245 176.117 -0.024 0.000 1.097 164 I CA 0.853 62.143 61.300 -0.018 0.000 1.363 164 I CB -0.331 37.680 38.000 0.019 0.000 1.051 164 I HN 0.114 nan 8.210 nan 0.000 0.413 165 N N 0.508 119.206 118.700 -0.002 0.000 2.142 165 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 165 N C 1.883 177.386 175.510 -0.012 0.000 1.023 165 N CA 1.188 54.236 53.050 -0.003 0.000 0.852 165 N CB -0.203 38.289 38.487 0.008 0.000 0.998 165 N HN 0.498 nan 8.380 nan 0.000 0.424 166 Q N 0.470 120.266 119.800 -0.008 0.000 2.084 166 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 166 Q C 2.130 178.119 176.000 -0.018 0.000 0.978 166 Q CA 1.066 56.865 55.803 -0.007 0.000 0.844 166 Q CB -0.072 28.667 28.738 0.001 0.000 0.898 166 Q HN 0.390 nan 8.270 nan 0.000 0.426 167 I N 1.080 121.631 120.570 -0.033 0.000 2.163 167 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 167 I C 2.454 178.519 176.117 -0.088 0.000 1.081 167 I CA 1.076 62.337 61.300 -0.065 0.000 1.353 167 I CB -0.514 37.420 38.000 -0.110 0.000 1.054 167 I HN 0.280 nan 8.210 nan 0.000 0.407 168 I N -0.678 119.834 120.570 -0.096 0.000 2.361 168 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 168 I C 1.712 177.805 176.117 -0.040 0.000 1.133 168 I CA 1.723 62.974 61.300 -0.080 0.000 1.413 168 I CB -0.736 37.220 38.000 -0.074 0.000 1.073 168 I HN 0.231 nan 8.210 nan 0.000 0.424 169 N N 2.097 120.780 118.700 -0.029 0.000 2.459 169 N HA 0.141 4.880 4.740 -0.000 0.000 0.181 169 N C 1.083 176.585 175.510 -0.014 0.000 1.046 169 N CA 0.853 53.894 53.050 -0.016 0.000 0.904 169 N CB -0.235 38.246 38.487 -0.010 0.000 0.964 169 N HN 0.567 nan 8.380 nan 0.000 0.444 170 A N 0.000 122.810 122.820 -0.017 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 170 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486