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 2d3e_1_D DATA FIRST_RESID 153 DATA SEQUENCE DKVEELLSKN YHLENEVARL KKLLERAEER AELSEGKCAE LEEELKTVTN DATA SEQUENCE NLKSLEAQAE KYSQKEDKYE EEIKVLSDKL KEAETRAEFA ERSVTKLEKS DATA SEQUENCE IDDLEDELYA QKLKYKAISE ELDHALNDMT 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 153 D HA 0.000 nan 4.640 nan 0.000 0.175 153 D C 0.000 176.301 176.300 0.002 0.000 2.045 153 D CA 0.000 54.000 54.000 0.000 0.000 0.868 153 D CB 0.000 40.801 40.800 0.001 0.000 0.688 154 K N -0.054 120.348 120.400 0.004 0.000 2.296 154 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 154 K C 2.201 178.805 176.600 0.008 0.000 1.048 154 K CA 1.425 57.715 56.287 0.006 0.000 0.966 154 K CB -0.077 32.427 32.500 0.007 0.000 0.754 154 K HN 0.295 nan 8.250 nan 0.000 0.466 155 V N 1.577 121.495 119.914 0.007 0.000 2.469 155 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 155 V C 2.191 178.290 176.094 0.008 0.000 1.064 155 V CA 1.976 64.281 62.300 0.008 0.000 1.066 155 V CB -0.394 31.432 31.823 0.005 0.000 0.667 155 V HN 0.448 nan 8.190 nan 0.000 0.461 156 E N 0.046 120.248 120.200 0.004 0.000 2.031 156 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 156 E C 2.374 178.979 176.600 0.008 0.000 0.994 156 E CA 1.515 57.916 56.400 0.002 0.000 0.800 156 E CB -0.161 29.537 29.700 -0.003 0.000 0.752 156 E HN 0.695 nan 8.360 nan 0.000 0.447 157 E N 0.550 120.756 120.200 0.010 0.000 2.110 157 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 157 E C 2.258 178.875 176.600 0.028 0.000 0.988 157 E CA 0.775 57.184 56.400 0.016 0.000 0.804 157 E CB -0.094 29.613 29.700 0.011 0.000 0.745 157 E HN 0.331 nan 8.360 nan 0.000 0.458 158 L N 0.527 121.766 121.223 0.026 0.000 2.046 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 158 L C 2.722 179.621 176.870 0.048 0.000 1.077 158 L CA 0.771 55.632 54.840 0.034 0.000 0.747 158 L CB -0.306 41.769 42.059 0.026 0.000 0.896 158 L HN 0.211 nan 8.230 nan 0.000 0.432 159 L N -1.251 119.997 121.223 0.041 0.000 2.056 159 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 159 L C 2.721 179.643 176.870 0.087 0.000 1.078 159 L CA 0.936 55.806 54.840 0.051 0.000 0.749 159 L CB -0.388 41.683 42.059 0.020 0.000 0.901 159 L HN 0.171 nan 8.230 nan 0.000 0.433 160 S N -0.254 115.490 115.700 0.073 0.000 2.343 160 S HA -0.261 4.209 4.470 -0.000 0.000 0.219 160 S C 1.968 176.670 174.600 0.169 0.000 1.033 160 S CA 1.658 59.924 58.200 0.111 0.000 1.014 160 S CB -0.211 63.025 63.200 0.059 0.000 0.915 160 S HN 0.304 nan 8.310 nan 0.000 0.435 161 K N 1.556 122.028 120.400 0.120 0.000 2.074 161 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 161 K C 2.117 178.807 176.600 0.150 0.000 1.048 161 K CA 1.563 57.934 56.287 0.140 0.000 0.926 161 K CB -0.299 32.255 32.500 0.089 0.000 0.713 161 K HN 0.291 nan 8.250 nan 0.000 0.444 162 N N -0.152 118.622 118.700 0.123 0.000 2.043 162 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 162 N C 1.931 177.517 175.510 0.128 0.000 1.037 162 N CA 1.639 54.750 53.050 0.102 0.000 0.851 162 N CB -0.283 38.259 38.487 0.091 0.000 1.027 162 N HN 0.305 nan 8.380 nan 0.000 0.422 163 Y N 1.143 121.472 120.300 0.049 0.000 2.181 163 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 163 Y C 2.675 178.619 175.900 0.072 0.000 1.146 163 Y CA 2.291 60.420 58.100 0.048 0.000 1.164 163 Y CB -0.916 37.572 38.460 0.047 0.000 0.982 163 Y HN 0.296 nan 8.280 nan 0.000 0.515 164 H N -0.062 119.015 119.070 0.011 0.000 2.253 164 H HA -0.194 4.362 4.556 -0.000 0.000 0.296 164 H C 2.168 177.431 175.328 -0.108 0.000 1.074 164 H CA 2.677 58.683 56.048 -0.071 0.000 1.263 164 H CB -0.778 28.991 29.762 0.012 0.000 1.363 164 H HN 0.377 nan 8.280 nan 0.000 0.489 165 L N -0.022 121.093 121.223 -0.179 0.000 2.021 165 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 165 L C 2.674 179.423 176.870 -0.202 0.000 1.074 165 L CA 1.914 56.620 54.840 -0.223 0.000 0.760 165 L CB -0.533 41.482 42.059 -0.073 0.000 0.889 165 L HN 0.363 nan 8.230 nan 0.000 0.433 166 E N 0.282 120.390 120.200 -0.154 0.000 2.070 166 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 166 E C 1.992 178.471 176.600 -0.202 0.000 1.004 166 E CA 1.463 57.777 56.400 -0.144 0.000 0.805 166 E CB -0.100 29.534 29.700 -0.109 0.000 0.744 166 E HN 0.332 nan 8.360 nan 0.000 0.451 167 N N 0.200 118.714 118.700 -0.309 0.000 2.142 167 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 167 N C 1.742 177.121 175.510 -0.219 0.000 1.023 167 N CA 1.304 54.184 53.050 -0.284 0.000 0.852 167 N CB -0.271 38.008 38.487 -0.347 0.000 0.998 167 N HN 0.377 nan 8.380 nan 0.000 0.424 168 E N 0.696 120.726 120.200 -0.284 0.000 2.058 168 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 168 E C 1.840 178.349 176.600 -0.152 0.000 0.997 168 E CA 1.037 57.293 56.400 -0.240 0.000 0.801 168 E CB 0.053 29.547 29.700 -0.344 0.000 0.746 168 E HN -0.015 nan 8.360 nan 0.000 0.450 169 V N 1.244 121.073 119.914 -0.141 0.000 2.287 169 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 169 V C 2.491 178.539 176.094 -0.077 0.000 1.053 169 V CA 1.928 64.172 62.300 -0.093 0.000 1.027 169 V CB -0.884 30.891 31.823 -0.080 0.000 0.646 169 V HN 0.520 nan 8.190 nan 0.000 0.447 170 A N -0.421 122.348 122.820 -0.085 0.000 1.908 170 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 170 A C 2.402 179.951 177.584 -0.058 0.000 1.181 170 A CA 2.197 54.194 52.037 -0.066 0.000 0.627 170 A CB -0.570 18.387 19.000 -0.072 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.445 171 R N -0.539 119.920 120.500 -0.068 0.000 2.070 171 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 171 R C 2.101 178.375 176.300 -0.043 0.000 1.137 171 R CA 1.632 57.700 56.100 -0.053 0.000 0.945 171 R CB -0.445 29.820 30.300 -0.058 0.000 0.845 171 R HN 0.528 nan 8.270 nan 0.000 0.430 172 L N 0.772 121.965 121.223 -0.049 0.000 2.079 172 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 172 L C 2.503 179.354 176.870 -0.032 0.000 1.081 172 L CA 1.546 56.363 54.840 -0.039 0.000 0.752 172 L CB -0.362 41.672 42.059 -0.043 0.000 0.896 172 L HN 0.196 nan 8.230 nan 0.000 0.433 173 K N 0.103 120.482 120.400 -0.034 0.000 2.103 173 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 173 K C 2.190 178.777 176.600 -0.022 0.000 1.048 173 K CA 1.509 57.779 56.287 -0.027 0.000 0.930 173 K CB -0.091 32.392 32.500 -0.028 0.000 0.716 173 K HN 0.224 nan 8.250 nan 0.000 0.444 174 K N 1.304 121.689 120.400 -0.024 0.000 2.031 174 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 174 K C 2.058 178.648 176.600 -0.016 0.000 1.049 174 K CA 0.935 57.211 56.287 -0.019 0.000 0.939 174 K CB -0.046 32.442 32.500 -0.021 0.000 0.717 174 K HN 0.023 nan 8.250 nan 0.000 0.438 175 L N 1.148 122.360 121.223 -0.018 0.000 2.042 175 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 175 L C 2.595 179.457 176.870 -0.013 0.000 1.076 175 L CA 0.646 55.477 54.840 -0.015 0.000 0.749 175 L CB -0.602 41.448 42.059 -0.016 0.000 0.893 175 L HN 0.283 nan 8.230 nan 0.000 0.432 176 L N 0.219 121.433 121.223 -0.014 0.000 2.083 176 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 176 L C 2.435 179.299 176.870 -0.011 0.000 1.083 176 L CA 1.847 56.679 54.840 -0.013 0.000 0.752 176 L CB -0.607 41.444 42.059 -0.014 0.000 0.899 176 L HN 0.305 nan 8.230 nan 0.000 0.433 177 E N -0.578 119.615 120.200 -0.011 0.000 2.072 177 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 177 E C 2.303 178.899 176.600 -0.008 0.000 0.985 177 E CA 1.092 57.486 56.400 -0.009 0.000 0.801 177 E CB -0.078 29.616 29.700 -0.010 0.000 0.750 177 E HN 0.512 nan 8.360 nan 0.000 0.452 178 R N 0.085 120.580 120.500 -0.008 0.000 2.083 178 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 178 R C 2.401 178.698 176.300 -0.006 0.000 1.137 178 R CA 1.279 57.375 56.100 -0.007 0.000 0.951 178 R CB -0.383 29.913 30.300 -0.007 0.000 0.851 178 R HN 0.171 nan 8.270 nan 0.000 0.434 179 A N 0.981 123.797 122.820 -0.007 0.000 2.172 179 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 179 A C 1.451 179.032 177.584 -0.005 0.000 1.154 179 A CA 1.146 53.180 52.037 -0.006 0.000 0.701 179 A CB -0.144 18.852 19.000 -0.006 0.000 0.789 179 A HN 0.350 nan 8.150 nan 0.000 0.465 180 E N -0.869 119.328 120.200 -0.006 0.000 2.476 180 E HA -0.006 4.344 4.350 -0.000 0.000 0.199 180 E C 1.133 177.731 176.600 -0.004 0.000 1.021 180 E CA 0.037 56.434 56.400 -0.005 0.000 0.907 180 E CB 0.201 29.898 29.700 -0.006 0.000 0.974 180 E HN 0.526 nan 8.360 nan 0.000 0.489 181 E N 0.706 120.904 120.200 -0.004 0.000 2.166 181 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 181 E C 1.866 178.464 176.600 -0.003 0.000 0.967 181 E CA 0.323 56.721 56.400 -0.004 0.000 0.840 181 E CB 0.109 29.807 29.700 -0.004 0.000 0.795 181 E HN 0.097 nan 8.360 nan 0.000 0.470 182 R N 0.801 121.299 120.500 -0.003 0.000 2.090 182 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 182 R C 1.756 178.054 176.300 -0.003 0.000 1.110 182 R CA 1.012 57.110 56.100 -0.003 0.000 0.973 182 R CB 0.005 30.303 30.300 -0.003 0.000 0.869 182 R HN 0.033 nan 8.270 nan 0.000 0.440 183 A N -0.322 122.496 122.820 -0.003 0.000 2.261 183 A HA 0.080 4.400 4.320 -0.000 0.000 0.208 183 A C 1.409 178.992 177.584 -0.002 0.000 1.223 183 A CA 1.221 53.257 52.037 -0.003 0.000 0.833 183 A CB -0.225 18.773 19.000 -0.003 0.000 0.830 183 A HN 0.611 nan 8.150 nan 0.000 0.483 184 E N -2.183 118.015 120.200 -0.002 0.000 2.399 184 E HA 0.412 4.762 4.350 -0.000 0.000 0.206 184 E C 1.707 178.306 176.600 -0.002 0.000 0.812 184 E CA 0.706 57.105 56.400 -0.002 0.000 1.138 184 E CB -0.909 28.790 29.700 -0.002 0.000 1.140 184 E HN 1.007 nan 8.360 nan 0.000 0.536 185 L N 0.272 121.494 121.223 -0.002 0.000 2.599 185 L HA 0.539 4.879 4.340 -0.000 0.000 0.230 185 L C 2.281 179.150 176.870 -0.001 0.000 1.141 185 L CA 1.971 56.810 54.840 -0.001 0.000 0.877 185 L CB -0.400 41.658 42.059 -0.002 0.000 1.009 185 L HN 0.384 nan 8.230 nan 0.000 0.447 186 S N -1.412 114.287 115.700 -0.001 0.000 2.701 186 S HA 0.103 4.573 4.470 -0.000 0.000 0.242 186 S C 1.484 176.084 174.600 -0.001 0.000 1.025 186 S CA 0.534 58.733 58.200 -0.001 0.000 1.016 186 S CB 0.099 63.298 63.200 -0.001 0.000 0.977 186 S HN 0.893 nan 8.310 nan 0.000 0.546 187 E N -0.647 119.553 120.200 -0.001 0.000 2.473 187 E HA 0.273 4.623 4.350 -0.000 0.000 0.204 187 E C 1.550 178.150 176.600 -0.001 0.000 0.994 187 E CA 0.475 56.874 56.400 -0.001 0.000 0.945 187 E CB -0.144 29.555 29.700 -0.001 0.000 0.990 187 E HN 0.333 nan 8.360 nan 0.000 0.493 188 G N 1.730 110.529 108.800 -0.001 0.000 2.641 188 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.207 188 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.207 188 G C 1.646 176.546 174.900 -0.000 0.000 1.137 188 G CA 0.266 45.366 45.100 -0.000 0.000 0.824 188 G HN 0.097 nan 8.290 nan 0.000 0.547 189 K N 0.371 120.770 120.400 -0.000 0.000 2.209 189 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 189 K C 1.801 178.401 176.600 0.000 0.000 1.048 189 K CA 1.296 57.583 56.287 -0.000 0.000 0.940 189 K CB -0.760 31.739 32.500 -0.000 0.000 0.729 189 K HN 0.239 nan 8.250 nan 0.000 0.451 190 C N -0.723 118.577 119.300 -0.000 0.000 2.791 190 C HA 0.552 5.012 4.460 -0.000 0.000 0.270 190 C C 1.896 176.886 174.990 0.000 0.000 1.257 190 C CA 0.179 59.197 59.018 0.000 0.000 1.699 190 C CB -1.069 26.671 27.740 -0.000 0.000 1.904 190 C HN 0.553 nan 8.230 nan 0.000 0.603 191 A N 0.697 123.517 122.820 0.000 0.000 2.085 191 A HA 0.091 4.411 4.320 -0.000 0.000 0.208 191 A C 2.032 179.616 177.584 0.000 0.000 1.191 191 A CA 0.882 52.919 52.037 0.000 0.000 0.799 191 A CB -0.292 18.708 19.000 -0.000 0.000 0.877 191 A HN 0.759 nan 8.150 nan 0.000 0.473 192 E N 0.244 120.444 120.200 0.001 0.000 2.060 192 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 192 E C 1.740 178.340 176.600 0.001 0.000 0.974 192 E CA 0.719 57.120 56.400 0.001 0.000 0.808 192 E CB -0.568 29.133 29.700 0.001 0.000 0.768 192 E HN 0.438 nan 8.360 nan 0.000 0.453 193 L N 1.326 122.549 121.223 0.001 0.000 2.079 193 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 193 L C 2.741 179.612 176.870 0.001 0.000 1.081 193 L CA 1.676 56.517 54.840 0.001 0.000 0.752 193 L CB -0.464 41.595 42.059 0.001 0.000 0.896 193 L HN 0.296 nan 8.230 nan 0.000 0.433 194 E N -0.100 120.101 120.200 0.001 0.000 2.396 194 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 194 E C 1.929 178.530 176.600 0.002 0.000 1.023 194 E CA 1.063 57.464 56.400 0.001 0.000 0.857 194 E CB 0.242 29.943 29.700 0.001 0.000 0.775 194 E HN 0.532 nan 8.360 nan 0.000 0.525 195 E N -0.685 119.516 120.200 0.002 0.000 2.228 195 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 195 E C 2.149 178.750 176.600 0.002 0.000 0.909 195 E CA 0.780 57.181 56.400 0.002 0.000 0.911 195 E CB -0.062 29.639 29.700 0.002 0.000 0.887 195 E HN 0.219 nan 8.360 nan 0.000 0.481 196 E N 1.504 121.706 120.200 0.002 0.000 2.208 196 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 196 E C 1.939 178.540 176.600 0.003 0.000 1.014 196 E CA 1.900 58.302 56.400 0.003 0.000 0.819 196 E CB -1.255 28.446 29.700 0.002 0.000 0.735 196 E HN 0.370 nan 8.360 nan 0.000 0.469 197 L N -1.334 119.891 121.223 0.003 0.000 2.007 197 L HA 0.238 4.578 4.340 -0.000 0.000 0.205 197 L C 2.767 179.640 176.870 0.004 0.000 1.073 197 L CA 3.606 58.448 54.840 0.003 0.000 0.744 197 L CB -1.148 40.913 42.059 0.003 0.000 0.898 197 L HN 0.291 nan 8.230 nan 0.000 0.435 198 K N -0.074 120.328 120.400 0.003 0.000 2.189 198 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 198 K C 1.946 178.548 176.600 0.004 0.000 1.046 198 K CA 2.588 58.877 56.287 0.003 0.000 0.928 198 K CB -2.193 30.309 32.500 0.003 0.000 0.720 198 K HN 0.739 nan 8.250 nan 0.000 0.458 199 T N 0.010 114.567 114.554 0.004 0.000 2.706 199 T HA -0.034 4.316 4.350 -0.000 0.000 0.255 199 T C 2.036 176.740 174.700 0.006 0.000 1.048 199 T CA 1.262 63.365 62.100 0.005 0.000 1.153 199 T CB -0.124 68.747 68.868 0.004 0.000 0.865 199 T HN 0.192 nan 8.240 nan 0.000 0.414 200 V N 1.938 121.855 119.914 0.006 0.000 3.241 200 V HA -0.009 4.111 4.120 -0.000 0.000 0.269 200 V C 2.728 178.827 176.094 0.007 0.000 1.151 200 V CA 1.946 64.250 62.300 0.007 0.000 1.158 200 V CB -1.744 30.082 31.823 0.006 0.000 0.764 200 V HN 0.768 nan 8.190 nan 0.000 0.508 201 T N -1.252 113.306 114.554 0.007 0.000 3.057 201 T HA 0.040 4.390 4.350 -0.000 0.000 0.254 201 T C 1.744 176.449 174.700 0.008 0.000 1.094 201 T CA 1.327 63.431 62.100 0.007 0.000 1.088 201 T CB -0.459 68.413 68.868 0.006 0.000 0.934 201 T HN 0.541 nan 8.240 nan 0.000 0.497 202 N N 0.991 119.696 118.700 0.008 0.000 2.439 202 N HA 0.144 4.884 4.740 -0.000 0.000 0.176 202 N C 1.825 177.341 175.510 0.011 0.000 1.029 202 N CA 1.027 54.082 53.050 0.009 0.000 0.886 202 N CB -0.985 37.506 38.487 0.007 0.000 1.057 202 N HN 0.680 nan 8.380 nan 0.000 0.437 203 N N 0.486 119.192 118.700 0.011 0.000 2.482 203 N HA 0.386 5.126 4.740 -0.000 0.000 0.220 203 N C 1.002 176.522 175.510 0.017 0.000 1.255 203 N CA 0.712 53.770 53.050 0.014 0.000 0.850 203 N CB -0.291 38.204 38.487 0.012 0.000 1.127 203 N HN 0.492 nan 8.380 nan 0.000 0.475 204 L N -2.449 118.784 121.223 0.017 0.000 3.337 204 L HA 0.276 4.616 4.340 -0.000 0.000 0.313 204 L C 1.497 178.380 176.870 0.022 0.000 1.071 204 L CA 0.620 55.472 54.840 0.020 0.000 1.192 204 L CB -0.117 41.950 42.059 0.015 0.000 1.895 204 L HN 0.196 nan 8.230 nan 0.000 0.596 205 K N 0.961 121.372 120.400 0.018 0.000 2.228 205 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 205 K C 1.828 178.440 176.600 0.020 0.000 1.051 205 K CA 1.565 57.862 56.287 0.017 0.000 0.960 205 K CB 0.228 32.736 32.500 0.012 0.000 0.743 205 K HN 0.547 nan 8.250 nan 0.000 0.458 206 S N 0.736 116.448 115.700 0.020 0.000 2.362 206 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 206 S C 2.048 176.669 174.600 0.035 0.000 1.032 206 S CA 0.540 58.752 58.200 0.021 0.000 0.973 206 S CB -0.621 62.589 63.200 0.016 0.000 0.849 206 S HN 0.207 nan 8.310 nan 0.000 0.465 207 L N 2.212 123.463 121.223 0.047 0.000 2.263 207 L HA -0.070 4.270 4.340 -0.000 0.000 0.216 207 L C 2.224 179.151 176.870 0.095 0.000 1.111 207 L CA 1.723 56.611 54.840 0.079 0.000 0.773 207 L CB -0.633 41.467 42.059 0.069 0.000 0.906 207 L HN 0.417 nan 8.230 nan 0.000 0.439 208 E N -1.387 118.851 120.200 0.063 0.000 2.102 208 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 208 E C 2.208 178.840 176.600 0.053 0.000 0.971 208 E CA 0.750 57.186 56.400 0.061 0.000 0.821 208 E CB -0.274 29.449 29.700 0.039 0.000 0.777 208 E HN 0.550 nan 8.360 nan 0.000 0.460 209 A N 1.329 124.169 122.820 0.033 0.000 1.972 209 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 209 A C 1.996 179.584 177.584 0.006 0.000 1.169 209 A CA 1.212 53.259 52.037 0.016 0.000 0.635 209 A CB -0.134 18.870 19.000 0.007 0.000 0.810 209 A HN 0.078 nan 8.150 nan 0.000 0.446 210 Q N -1.130 118.676 119.800 0.009 0.000 2.392 210 Q HA 0.278 4.618 4.340 -0.000 0.000 0.203 210 Q C 2.030 178.021 176.000 -0.015 0.000 0.917 210 Q CA 0.813 56.584 55.803 -0.053 0.000 0.939 210 Q CB -0.154 28.542 28.738 -0.071 0.000 1.063 210 Q HN 0.653 nan 8.270 nan 0.000 0.516 211 A N 1.206 124.115 122.820 0.150 0.000 1.897 211 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 211 A C 1.995 179.719 177.584 0.233 0.000 1.181 211 A CA 1.350 53.590 52.037 0.338 0.000 0.620 211 A CB -0.319 18.797 19.000 0.193 0.000 0.821 211 A HN 0.371 nan 8.150 nan 0.000 0.443 212 E N 0.069 120.332 120.200 0.106 0.000 2.204 212 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 212 E C 1.796 178.426 176.600 0.049 0.000 0.990 212 E CA 1.288 57.731 56.400 0.071 0.000 0.821 212 E CB -0.121 29.601 29.700 0.036 0.000 0.750 212 E HN 0.587 nan 8.360 nan 0.000 0.477 213 K N -0.644 119.751 120.400 -0.009 0.000 2.555 213 K HA -0.105 4.215 4.320 -0.000 0.000 0.193 213 K C 0.710 177.250 176.600 -0.099 0.000 1.032 213 K CA 0.429 56.665 56.287 -0.085 0.000 1.004 213 K CB 0.111 32.510 32.500 -0.168 0.000 0.804 213 K HN 0.189 nan 8.250 nan 0.000 0.496 214 Y N -0.975 119.344 120.300 0.031 0.000 2.510 214 Y HA 0.052 4.602 4.550 -0.000 0.000 0.273 214 Y C 2.443 178.372 175.900 0.049 0.000 1.119 214 Y CA 0.395 58.522 58.100 0.044 0.000 1.286 214 Y CB 0.505 38.984 38.460 0.033 0.000 1.061 214 Y HN 0.093 nan 8.280 nan 0.000 0.542 215 S N -0.541 115.264 115.700 0.176 0.000 2.444 215 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 215 S C 1.694 176.345 174.600 0.084 0.000 1.054 215 S CA 0.544 58.814 58.200 0.116 0.000 0.947 215 S CB -0.087 63.163 63.200 0.083 0.000 0.850 215 S HN 0.461 nan 8.310 nan 0.000 0.527 216 Q N 0.331 120.164 119.800 0.055 0.000 2.291 216 Q HA -0.061 4.279 4.340 -0.000 0.000 0.206 216 Q C 1.853 177.865 176.000 0.021 0.000 0.976 216 Q CA 1.158 56.977 55.803 0.027 0.000 0.875 216 Q CB -0.110 28.631 28.738 0.004 0.000 0.927 216 Q HN 0.288 nan 8.270 nan 0.000 0.450 217 K N 1.377 121.804 120.400 0.045 0.000 2.137 217 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 217 K C 1.537 178.229 176.600 0.152 0.000 1.052 217 K CA 1.048 57.358 56.287 0.037 0.000 0.961 217 K CB 0.199 32.745 32.500 0.077 0.000 0.741 217 K HN 0.157 nan 8.250 nan 0.000 0.452 218 E N 0.408 120.735 120.200 0.212 0.000 2.160 218 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 218 E C 1.151 177.851 176.600 0.167 0.000 0.991 218 E CA 1.249 57.791 56.400 0.238 0.000 0.810 218 E CB -0.055 29.735 29.700 0.149 0.000 0.742 218 E HN 0.356 nan 8.360 nan 0.000 0.466 219 D N 0.691 121.149 120.400 0.096 0.000 2.117 219 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 219 D C 1.694 178.019 176.300 0.042 0.000 0.982 219 D CA 1.022 55.057 54.000 0.058 0.000 0.828 219 D CB -0.049 40.770 40.800 0.033 0.000 0.967 219 D HN 0.094 nan 8.370 nan 0.000 0.464 220 K N -0.406 119.995 120.400 0.002 0.000 2.103 220 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 220 K C 2.130 178.713 176.600 -0.029 0.000 1.052 220 K CA 0.570 56.823 56.287 -0.056 0.000 0.945 220 K CB -0.133 32.277 32.500 -0.150 0.000 0.722 220 K HN 0.148 nan 8.250 nan 0.000 0.443 221 Y N 1.909 122.216 120.300 0.012 0.000 2.181 221 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 221 Y C 2.046 177.952 175.900 0.011 0.000 1.146 221 Y CA 1.370 59.477 58.100 0.013 0.000 1.164 221 Y CB -0.160 38.311 38.460 0.018 0.000 0.982 221 Y HN 0.151 nan 8.280 nan 0.000 0.515 222 E N -0.433 119.875 120.200 0.179 0.000 2.152 222 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 222 E C 2.130 178.770 176.600 0.066 0.000 0.983 222 E CA 1.018 57.478 56.400 0.101 0.000 0.818 222 E CB -0.081 29.665 29.700 0.076 0.000 0.758 222 E HN 0.540 nan 8.360 nan 0.000 0.467 223 E N 0.979 121.211 120.200 0.052 0.000 2.072 223 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 223 E C 1.934 178.551 176.600 0.028 0.000 0.985 223 E CA 0.784 57.201 56.400 0.029 0.000 0.801 223 E CB 0.178 29.885 29.700 0.012 0.000 0.750 223 E HN 0.089 nan 8.360 nan 0.000 0.452 224 E N 0.785 121.007 120.200 0.036 0.000 2.051 224 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 224 E C 2.240 178.868 176.600 0.047 0.000 0.991 224 E CA 1.018 57.439 56.400 0.036 0.000 0.799 224 E CB -0.237 29.490 29.700 0.045 0.000 0.748 224 E HN 0.439 nan 8.360 nan 0.000 0.449 225 I N 0.970 121.580 120.570 0.066 0.000 2.361 225 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 225 I C 2.580 178.718 176.117 0.035 0.000 1.133 225 I CA 0.866 62.198 61.300 0.053 0.000 1.413 225 I CB -0.246 37.789 38.000 0.057 0.000 1.073 225 I HN -0.014 nan 8.210 nan 0.000 0.424 226 K N 1.184 121.603 120.400 0.032 0.000 2.001 226 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 226 K C 2.090 178.700 176.600 0.017 0.000 1.048 226 K CA 1.330 57.630 56.287 0.022 0.000 0.932 226 K CB -0.441 32.071 32.500 0.020 0.000 0.715 226 K HN 0.124 nan 8.250 nan 0.000 0.437 227 V N 1.994 121.918 119.914 0.017 0.000 2.392 227 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 227 V C 2.521 178.623 176.094 0.013 0.000 1.059 227 V CA 1.435 63.742 62.300 0.012 0.000 1.051 227 V CB -0.329 31.500 31.823 0.009 0.000 0.658 227 V HN 0.239 nan 8.190 nan 0.000 0.455 228 L N -0.650 120.583 121.223 0.018 0.000 2.056 228 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 228 L C 2.647 179.526 176.870 0.015 0.000 1.078 228 L CA 1.513 56.364 54.840 0.017 0.000 0.749 228 L CB -0.567 41.506 42.059 0.023 0.000 0.901 228 L HN 0.306 nan 8.230 nan 0.000 0.433 229 S N -0.114 115.596 115.700 0.016 0.000 2.359 229 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 229 S C 1.504 176.110 174.600 0.010 0.000 1.035 229 S CA 1.670 59.877 58.200 0.013 0.000 1.018 229 S CB -0.307 62.901 63.200 0.013 0.000 0.876 229 S HN 0.428 nan 8.310 nan 0.000 0.448 230 D N 0.938 121.343 120.400 0.009 0.000 2.117 230 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 230 D C 2.001 178.304 176.300 0.005 0.000 0.987 230 D CA 1.015 55.019 54.000 0.006 0.000 0.829 230 D CB -0.133 40.670 40.800 0.004 0.000 0.961 230 D HN 0.338 nan 8.370 nan 0.000 0.460 231 K N -0.159 120.245 120.400 0.007 0.000 2.057 231 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 231 K C 1.997 178.602 176.600 0.008 0.000 1.049 231 K CA 0.443 56.734 56.287 0.006 0.000 0.931 231 K CB -0.204 32.300 32.500 0.008 0.000 0.714 231 K HN 0.065 nan 8.250 nan 0.000 0.440 232 L N 2.033 123.262 121.223 0.010 0.000 2.017 232 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 232 L C 1.881 178.757 176.870 0.011 0.000 1.073 232 L CA 1.830 56.676 54.840 0.011 0.000 0.745 232 L CB -0.242 41.824 42.059 0.011 0.000 0.894 232 L HN 0.014 nan 8.230 nan 0.000 0.432 233 K N -0.658 119.747 120.400 0.009 0.000 1.991 233 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 233 K C 2.120 178.725 176.600 0.008 0.000 1.049 233 K CA 1.635 57.927 56.287 0.008 0.000 0.932 233 K CB -0.430 32.074 32.500 0.006 0.000 0.717 233 K HN 0.331 nan 8.250 nan 0.000 0.441 234 E N 1.025 121.227 120.200 0.004 0.000 2.130 234 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 234 E C 1.805 178.409 176.600 0.007 0.000 0.998 234 E CA 1.519 57.919 56.400 0.000 0.000 0.806 234 E CB -0.025 29.673 29.700 -0.004 0.000 0.738 234 E HN 0.315 nan 8.360 nan 0.000 0.459 235 A N 0.927 123.753 122.820 0.011 0.000 1.930 235 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 235 A C 2.026 179.624 177.584 0.025 0.000 1.175 235 A CA 1.407 53.454 52.037 0.017 0.000 0.627 235 A CB -0.368 18.641 19.000 0.015 0.000 0.815 235 A HN 0.289 nan 8.150 nan 0.000 0.443 236 E N -0.910 119.303 120.200 0.023 0.000 2.152 236 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 236 E C 1.965 178.588 176.600 0.039 0.000 0.983 236 E CA 1.349 57.766 56.400 0.028 0.000 0.818 236 E CB -0.180 29.533 29.700 0.022 0.000 0.758 236 E HN 0.569 nan 8.360 nan 0.000 0.467 237 T N 0.809 115.384 114.554 0.034 0.000 2.737 237 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 237 T C 1.823 176.569 174.700 0.076 0.000 1.038 237 T CA 1.051 63.177 62.100 0.044 0.000 1.144 237 T CB -0.136 68.741 68.868 0.015 0.000 0.866 237 T HN 0.122 nan 8.240 nan 0.000 0.434 238 R N 0.856 121.390 120.500 0.057 0.000 2.127 238 R HA -0.059 4.280 4.340 -0.000 0.000 0.238 238 R C 2.382 178.759 176.300 0.128 0.000 1.134 238 R CA 1.400 57.551 56.100 0.085 0.000 0.975 238 R CB -0.316 30.013 30.300 0.048 0.000 0.865 238 R HN 0.387 nan 8.270 nan 0.000 0.447 239 A N 1.123 123.995 122.820 0.087 0.000 1.874 239 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 239 A C 1.871 179.501 177.584 0.075 0.000 1.189 239 A CA 0.984 53.063 52.037 0.070 0.000 0.615 239 A CB -0.271 18.755 19.000 0.043 0.000 0.830 239 A HN 0.337 nan 8.150 nan 0.000 0.443 240 E N -0.456 119.792 120.200 0.082 0.000 2.070 240 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 240 E C 1.777 178.436 176.600 0.098 0.000 1.004 240 E CA 1.385 57.830 56.400 0.074 0.000 0.805 240 E CB -0.706 29.040 29.700 0.076 0.000 0.744 240 E HN 0.642 nan 8.360 nan 0.000 0.451 241 F N 1.784 121.735 119.950 0.001 0.000 2.095 241 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 241 F C 2.375 178.175 175.800 0.001 0.000 1.104 241 F CA 1.637 59.638 58.000 0.001 0.000 1.232 241 F CB -0.434 38.566 39.000 0.001 0.000 0.987 241 F HN 0.001 nan 8.300 nan 0.000 0.475 242 A N -0.221 122.607 122.820 0.013 0.000 1.902 242 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 242 A C 2.109 179.615 177.584 -0.130 0.000 1.181 242 A CA 1.890 53.873 52.037 -0.090 0.000 0.623 242 A CB -0.854 18.164 19.000 0.031 0.000 0.818 242 A HN 0.553 nan 8.150 nan 0.000 0.443 243 E N -0.664 119.492 120.200 -0.072 0.000 2.107 243 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 243 E C 2.342 178.884 176.600 -0.095 0.000 0.982 243 E CA 0.775 57.137 56.400 -0.064 0.000 0.809 243 E CB -0.110 29.574 29.700 -0.026 0.000 0.756 243 E HN 0.504 nan 8.360 nan 0.000 0.459 244 R N 0.323 120.750 120.500 -0.122 0.000 2.083 244 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 244 R C 2.529 178.720 176.300 -0.182 0.000 1.137 244 R CA 1.473 57.496 56.100 -0.129 0.000 0.951 244 R CB -0.284 29.941 30.300 -0.125 0.000 0.851 244 R HN 0.042 nan 8.270 nan 0.000 0.434 245 S N 0.447 115.964 115.700 -0.306 0.000 2.359 245 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 245 S C 2.128 176.629 174.600 -0.164 0.000 1.035 245 S CA 1.475 59.496 58.200 -0.298 0.000 1.018 245 S CB -0.253 62.688 63.200 -0.432 0.000 0.876 245 S HN 0.095 nan 8.310 nan 0.000 0.448 246 V N 1.556 121.392 119.914 -0.130 0.000 2.392 246 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 246 V C 2.510 178.564 176.094 -0.066 0.000 1.059 246 V CA 2.098 64.350 62.300 -0.081 0.000 1.051 246 V CB -1.348 30.439 31.823 -0.060 0.000 0.658 246 V HN 0.506 nan 8.190 nan 0.000 0.455 247 T N -0.375 114.137 114.554 -0.069 0.000 2.708 247 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 247 T C 1.960 176.630 174.700 -0.051 0.000 1.037 247 T CA 1.572 63.641 62.100 -0.052 0.000 1.146 247 T CB -0.196 68.643 68.868 -0.048 0.000 0.865 247 T HN 0.487 nan 8.240 nan 0.000 0.435 248 K N 0.715 121.076 120.400 -0.066 0.000 2.032 248 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 248 K C 2.281 178.852 176.600 -0.047 0.000 1.048 248 K CA 1.146 57.399 56.287 -0.057 0.000 0.927 248 K CB -0.418 32.038 32.500 -0.073 0.000 0.712 248 K HN 0.286 nan 8.250 nan 0.000 0.441 249 L N 1.130 122.320 121.223 -0.055 0.000 2.046 249 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 249 L C 2.293 179.145 176.870 -0.031 0.000 1.077 249 L CA 1.337 56.152 54.840 -0.041 0.000 0.747 249 L CB -0.467 41.565 42.059 -0.046 0.000 0.896 249 L HN 0.238 nan 8.230 nan 0.000 0.432 250 E N 0.209 120.389 120.200 -0.033 0.000 2.110 250 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 250 E C 2.122 178.709 176.600 -0.022 0.000 0.988 250 E CA 1.110 57.495 56.400 -0.025 0.000 0.804 250 E CB -0.045 29.639 29.700 -0.026 0.000 0.745 250 E HN 0.383 nan 8.360 nan 0.000 0.458 251 K N 0.927 121.312 120.400 -0.024 0.000 2.002 251 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 251 K C 2.358 178.948 176.600 -0.016 0.000 1.048 251 K CA 1.589 57.864 56.287 -0.019 0.000 0.930 251 K CB -0.035 32.453 32.500 -0.020 0.000 0.714 251 K HN -0.092 nan 8.250 nan 0.000 0.438 252 S N 1.316 117.006 115.700 -0.016 0.000 2.372 252 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 252 S C 1.909 176.504 174.600 -0.008 0.000 1.044 252 S CA 1.679 59.872 58.200 -0.012 0.000 1.050 252 S CB -0.353 62.839 63.200 -0.014 0.000 0.901 252 S HN 0.309 nan 8.310 nan 0.000 0.447 253 I N 1.584 122.147 120.570 -0.011 0.000 2.208 253 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 253 I C 2.127 178.241 176.117 -0.005 0.000 1.097 253 I CA 1.310 62.605 61.300 -0.007 0.000 1.363 253 I CB -0.538 37.456 38.000 -0.010 0.000 1.051 253 I HN 0.260 nan 8.210 nan 0.000 0.413 254 D N 0.960 121.355 120.400 -0.009 0.000 2.092 254 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 254 D C 1.748 178.045 176.300 -0.004 0.000 0.994 254 D CA 1.407 55.401 54.000 -0.010 0.000 0.828 254 D CB -0.381 40.409 40.800 -0.016 0.000 0.963 254 D HN 0.353 nan 8.370 nan 0.000 0.450 255 D N 0.546 120.945 120.400 -0.002 0.000 2.123 255 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 255 D C 2.430 178.738 176.300 0.013 0.000 0.992 255 D CA 0.445 54.447 54.000 0.004 0.000 0.833 255 D CB -0.245 40.556 40.800 0.002 0.000 0.954 255 D HN 0.249 nan 8.370 nan 0.000 0.455 256 L N 1.009 122.239 121.223 0.011 0.000 2.093 256 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 256 L C 2.422 179.309 176.870 0.029 0.000 1.085 256 L CA 1.061 55.910 54.840 0.016 0.000 0.755 256 L CB -0.322 41.743 42.059 0.009 0.000 0.904 256 L HN -0.009 nan 8.230 nan 0.000 0.435 257 E N -0.060 120.156 120.200 0.027 0.000 2.110 257 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 257 E C 1.634 178.281 176.600 0.077 0.000 0.988 257 E CA 1.237 57.663 56.400 0.044 0.000 0.804 257 E CB -0.115 29.597 29.700 0.021 0.000 0.745 257 E HN 0.498 nan 8.360 nan 0.000 0.458 258 D N 0.902 121.333 120.400 0.052 0.000 2.078 258 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 258 D C 1.863 178.235 176.300 0.120 0.000 0.990 258 D CA 1.015 55.059 54.000 0.075 0.000 0.827 258 D CB -0.292 40.527 40.800 0.032 0.000 0.975 258 D HN 0.192 nan 8.370 nan 0.000 0.451 259 E N -0.167 120.077 120.200 0.073 0.000 2.085 259 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 259 E C 2.066 178.704 176.600 0.063 0.000 0.994 259 E CA 0.529 56.965 56.400 0.061 0.000 0.801 259 E CB -0.057 29.664 29.700 0.035 0.000 0.743 259 E HN 0.029 nan 8.360 nan 0.000 0.453 260 L N 0.132 121.396 121.223 0.068 0.000 2.093 260 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 260 L C 2.064 178.974 176.870 0.068 0.000 1.085 260 L CA 1.760 56.631 54.840 0.051 0.000 0.755 260 L CB -0.847 41.240 42.059 0.047 0.000 0.904 260 L HN 0.265 nan 8.230 nan 0.000 0.435 261 Y N -0.104 120.199 120.300 0.006 0.000 2.145 261 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 261 Y C 2.378 178.289 175.900 0.018 0.000 1.145 261 Y CA 1.936 60.042 58.100 0.011 0.000 1.148 261 Y CB -0.417 38.048 38.460 0.008 0.000 0.981 261 Y HN 0.240 nan 8.280 nan 0.000 0.507 262 A N 0.292 123.183 122.820 0.119 0.000 1.841 262 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 262 A C 2.162 179.726 177.584 -0.034 0.000 1.199 262 A CA 1.955 54.020 52.037 0.045 0.000 0.621 262 A CB -0.996 18.053 19.000 0.081 0.000 0.835 262 A HN 0.530 nan 8.150 nan 0.000 0.445 263 Q N -0.143 119.653 119.800 -0.007 0.000 2.062 263 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 263 Q C 2.079 178.071 176.000 -0.013 0.000 0.996 263 Q CA 2.190 57.990 55.803 -0.004 0.000 0.859 263 Q CB -0.430 28.305 28.738 -0.004 0.000 0.920 263 Q HN 0.740 nan 8.270 nan 0.000 0.415 264 K N 0.160 120.522 120.400 -0.062 0.000 2.160 264 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 264 K C 2.285 178.843 176.600 -0.070 0.000 1.047 264 K CA 0.835 57.088 56.287 -0.057 0.000 0.930 264 K CB -0.169 32.259 32.500 -0.119 0.000 0.720 264 K HN 0.169 nan 8.250 nan 0.000 0.450 265 L N 1.089 122.203 121.223 -0.182 0.000 2.027 265 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 265 L C 2.326 179.163 176.870 -0.055 0.000 1.074 265 L CA 1.420 56.164 54.840 -0.160 0.000 0.745 265 L CB -0.288 41.653 42.059 -0.197 0.000 0.898 265 L HN 0.149 nan 8.230 nan 0.000 0.433 266 K N -0.749 119.640 120.400 -0.018 0.000 2.009 266 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 266 K C 2.126 178.740 176.600 0.023 0.000 1.049 266 K CA 2.066 58.357 56.287 0.007 0.000 0.929 266 K CB -0.584 31.932 32.500 0.027 0.000 0.714 266 K HN 0.207 nan 8.250 nan 0.000 0.440 267 Y N 2.255 122.525 120.300 -0.051 0.000 2.114 267 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 267 Y C 2.518 178.393 175.900 -0.041 0.000 1.165 267 Y CA 1.893 59.968 58.100 -0.041 0.000 1.148 267 Y CB -0.011 38.424 38.460 -0.042 0.000 0.972 267 Y HN -0.022 nan 8.280 nan 0.000 0.504 268 K N 0.241 120.610 120.400 -0.051 0.000 2.097 268 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 268 K C 2.126 178.636 176.600 -0.150 0.000 1.049 268 K CA 1.048 57.264 56.287 -0.119 0.000 0.933 268 K CB -0.389 32.082 32.500 -0.047 0.000 0.717 268 K HN 0.406 nan 8.250 nan 0.000 0.442 269 A N 2.014 124.767 122.820 -0.111 0.000 1.829 269 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 269 A C 1.983 179.494 177.584 -0.122 0.000 1.207 269 A CA 1.803 53.784 52.037 -0.094 0.000 0.622 269 A CB -0.763 18.199 19.000 -0.063 0.000 0.846 269 A HN 0.307 nan 8.150 nan 0.000 0.447 270 I N 0.509 120.998 120.570 -0.135 0.000 2.315 270 I HA -0.207 3.962 4.170 -0.000 0.000 0.251 270 I C 2.718 178.721 176.117 -0.189 0.000 1.125 270 I CA 1.944 63.162 61.300 -0.137 0.000 1.392 270 I CB -1.757 36.172 38.000 -0.117 0.000 1.065 270 I HN 0.468 nan 8.210 nan 0.000 0.424 271 S N 0.744 116.251 115.700 -0.321 0.000 2.359 271 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 271 S C 1.921 176.422 174.600 -0.165 0.000 1.039 271 S CA 1.829 59.825 58.200 -0.340 0.000 1.042 271 S CB -0.113 62.785 63.200 -0.503 0.000 0.915 271 S HN 0.554 nan 8.310 nan 0.000 0.439 272 E N 0.302 120.427 120.200 -0.125 0.000 2.107 272 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 272 E C 2.266 178.855 176.600 -0.018 0.000 0.982 272 E CA 1.075 57.442 56.400 -0.054 0.000 0.809 272 E CB -0.158 29.515 29.700 -0.045 0.000 0.756 272 E HN 0.673 nan 8.360 nan 0.000 0.459 273 E N 0.645 120.816 120.200 -0.049 0.000 2.058 273 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 273 E C 2.063 178.670 176.600 0.012 0.000 0.997 273 E CA 0.792 57.169 56.400 -0.038 0.000 0.801 273 E CB -0.026 29.635 29.700 -0.064 0.000 0.746 273 E HN 0.073 nan 8.360 nan 0.000 0.450 274 L N 1.618 122.829 121.223 -0.019 0.000 2.046 274 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 274 L C 2.111 178.987 176.870 0.011 0.000 1.077 274 L CA 1.714 56.549 54.840 -0.009 0.000 0.747 274 L CB -0.537 41.497 42.059 -0.041 0.000 0.896 274 L HN 0.145 nan 8.230 nan 0.000 0.432 275 D N -1.940 118.461 120.400 0.001 0.000 2.218 275 D HA -0.256 4.384 4.640 -0.000 0.000 0.204 275 D C 1.988 178.305 176.300 0.029 0.000 0.976 275 D CA 0.868 54.870 54.000 0.004 0.000 0.853 275 D CB 0.159 40.954 40.800 -0.009 0.000 0.939 275 D HN 0.483 nan 8.370 nan 0.000 0.481 276 H N 0.518 119.567 119.070 -0.034 0.000 2.372 276 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 276 H C 1.798 177.113 175.328 -0.022 0.000 1.065 276 H CA 1.511 57.543 56.048 -0.026 0.000 1.364 276 H CB 0.067 29.813 29.762 -0.027 0.000 1.406 276 H HN 0.117 nan 8.280 nan 0.000 0.521 277 A N 1.442 124.376 122.820 0.189 0.000 1.933 277 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 277 A C 2.583 180.175 177.584 0.013 0.000 1.175 277 A CA 1.354 53.461 52.037 0.117 0.000 0.628 277 A CB -0.825 18.224 19.000 0.083 0.000 0.814 277 A HN 0.431 nan 8.150 nan 0.000 0.444 278 L N 0.400 121.622 121.223 -0.002 0.000 1.976 278 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 278 L C 1.715 178.556 176.870 -0.048 0.000 1.071 278 L CA 2.564 57.392 54.840 -0.021 0.000 0.746 278 L CB -0.767 41.282 42.059 -0.017 0.000 0.890 278 L HN 0.359 nan 8.230 nan 0.000 0.432 279 N N -0.365 118.288 118.700 -0.079 0.000 2.443 279 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 279 N C 1.216 176.644 175.510 -0.136 0.000 1.037 279 N CA 1.214 54.200 53.050 -0.106 0.000 0.896 279 N CB -0.246 38.166 38.487 -0.127 0.000 0.959 279 N HN 0.532 nan 8.380 nan 0.000 0.442 280 D N -0.662 119.642 120.400 -0.159 0.000 2.333 280 D HA 0.109 4.749 4.640 -0.000 0.000 0.208 280 D C 1.534 177.796 176.300 -0.063 0.000 0.984 280 D CA 0.351 54.267 54.000 -0.139 0.000 0.873 280 D CB 0.169 40.885 40.800 -0.140 0.000 0.935 280 D HN 0.149 nan 8.370 nan 0.000 0.521 281 M N -0.246 119.326 119.600 -0.046 0.000 2.460 281 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 281 M C 0.229 176.514 176.300 -0.025 0.000 1.071 281 M CA 0.705 55.989 55.300 -0.026 0.000 1.096 281 M CB -0.478 32.111 32.600 -0.019 0.000 1.408 281 M HN -0.055 nan 8.290 nan 0.000 0.463 282 T N 0.000 114.534 114.554 -0.033 0.000 3.816 282 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 282 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 282 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658