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 2efs_1_C DATA FIRST_RESID 148 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLKKLLE RAEERAELSE GKSAELEEEL DATA SEQUENCE KTVTNNLKSL EAQAEKYSQK EDKYEEEIKV LSDKLKEAET RAEFAERSVT DATA SEQUENCE KLEKSIDDLE DELYAQKLKY KAISEEMKQL EDKVEELLSK NYHLENEVAR DATA SEQUENCE LKKL 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.300 176.300 0.001 0.000 1.140 148 M CA 0.000 55.300 55.300 0.001 0.000 0.988 148 M CB 0.000 32.600 32.600 0.000 0.000 1.302 149 K N 1.431 121.831 120.400 0.000 0.000 2.242 149 K HA -0.299 4.022 4.320 0.002 0.000 0.206 149 K C 1.263 177.863 176.600 0.001 0.000 1.045 149 K CA 2.374 58.661 56.287 -0.000 0.000 0.930 149 K CB -0.904 31.596 32.500 -0.001 0.000 0.726 149 K HN 0.823 nan 8.250 nan 0.000 0.462 150 Q N 0.929 120.730 119.800 0.001 0.000 2.268 150 Q HA -0.181 4.160 4.340 0.002 0.000 0.210 150 Q C 2.117 178.119 176.000 0.003 0.000 0.988 150 Q CA 1.657 57.462 55.803 0.003 0.000 0.883 150 Q CB -0.501 28.239 28.738 0.003 0.000 0.911 150 Q HN 0.451 nan 8.270 nan 0.000 0.430 151 L N 0.357 121.581 121.223 0.002 0.000 2.068 151 L HA -0.099 4.242 4.340 0.002 0.000 0.204 151 L C 2.312 179.183 176.870 0.001 0.000 1.076 151 L CA 1.303 56.145 54.840 0.002 0.000 0.753 151 L CB -0.206 41.855 42.059 0.002 0.000 0.910 151 L HN 0.253 nan 8.230 nan 0.000 0.439 152 E N 0.109 120.308 120.200 -0.000 0.000 2.160 152 E HA -0.245 4.106 4.350 0.002 0.000 0.195 152 E C 1.422 178.021 176.600 -0.002 0.000 0.991 152 E CA 1.506 57.905 56.400 -0.002 0.000 0.810 152 E CB 0.012 29.710 29.700 -0.003 0.000 0.742 152 E HN 0.448 nan 8.360 nan 0.000 0.466 153 D N -0.295 120.106 120.400 0.000 0.000 2.249 153 D HA -0.053 4.588 4.640 0.002 0.000 0.205 153 D C 1.594 177.897 176.300 0.004 0.000 0.962 153 D CA 0.595 54.596 54.000 0.001 0.000 0.860 153 D CB 0.121 40.922 40.800 0.002 0.000 0.955 153 D HN -0.011 nan 8.370 nan 0.000 0.505 154 K N 0.514 120.917 120.400 0.005 0.000 2.001 154 K HA -0.085 4.236 4.320 0.002 0.000 0.208 154 K C 1.823 178.428 176.600 0.008 0.000 1.048 154 K CA 0.796 57.088 56.287 0.008 0.000 0.932 154 K CB -0.085 32.420 32.500 0.007 0.000 0.715 154 K HN -0.085 nan 8.250 nan 0.000 0.437 155 V N 1.804 121.720 119.914 0.004 0.000 2.380 155 V HA -0.273 3.848 4.120 0.002 0.000 0.251 155 V C 2.280 178.374 176.094 -0.001 0.000 1.063 155 V CA 2.277 64.578 62.300 0.002 0.000 1.055 155 V CB -0.546 31.276 31.823 -0.001 0.000 0.657 155 V HN 0.488 nan 8.190 nan 0.000 0.455 156 E N -0.318 119.880 120.200 -0.003 0.000 2.204 156 E HA -0.224 4.127 4.350 0.002 0.000 0.194 156 E C 2.119 178.718 176.600 -0.001 0.000 0.989 156 E CA 1.305 57.700 56.400 -0.009 0.000 0.824 156 E CB 0.056 29.751 29.700 -0.009 0.000 0.756 156 E HN 0.756 nan 8.360 nan 0.000 0.477 157 E N 0.295 120.502 120.200 0.011 0.000 2.021 157 E HA -0.108 4.243 4.350 0.002 0.000 0.189 157 E C 2.270 178.890 176.600 0.032 0.000 0.980 157 E CA 0.716 57.132 56.400 0.027 0.000 0.803 157 E CB -0.103 29.614 29.700 0.028 0.000 0.766 157 E HN 0.229 nan 8.360 nan 0.000 0.449 158 L N 1.056 122.294 121.223 0.025 0.000 2.089 158 L HA -0.254 4.087 4.340 0.002 0.000 0.213 158 L C 2.549 179.434 176.870 0.025 0.000 1.079 158 L CA 0.954 55.811 54.840 0.028 0.000 0.758 158 L CB -0.410 41.661 42.059 0.019 0.000 0.891 158 L HN 0.201 nan 8.230 nan 0.000 0.433 159 L N -0.598 120.630 121.223 0.010 0.000 2.046 159 L HA -0.228 4.112 4.340 0.002 0.000 0.208 159 L C 2.884 179.749 176.870 -0.008 0.000 1.077 159 L CA 1.692 56.530 54.840 -0.003 0.000 0.747 159 L CB -0.345 41.699 42.059 -0.026 0.000 0.896 159 L HN 0.435 nan 8.230 nan 0.000 0.432 160 S N -0.592 115.096 115.700 -0.021 0.000 2.357 160 S HA -0.252 4.219 4.470 0.002 0.000 0.221 160 S C 2.012 176.574 174.600 -0.064 0.000 1.031 160 S CA 1.155 59.309 58.200 -0.078 0.000 0.982 160 S CB -0.363 62.836 63.200 -0.003 0.000 0.853 160 S HN 0.334 nan 8.310 nan 0.000 0.458 161 K N 1.665 122.126 120.400 0.100 0.000 2.009 161 K HA -0.185 4.136 4.320 0.002 0.000 0.210 161 K C 2.080 178.747 176.600 0.111 0.000 1.049 161 K CA 1.858 58.254 56.287 0.182 0.000 0.929 161 K CB -0.553 32.021 32.500 0.122 0.000 0.714 161 K HN 0.567 nan 8.250 nan 0.000 0.440 162 N N -0.788 117.951 118.700 0.065 0.000 2.104 162 N HA -0.222 4.519 4.740 0.002 0.000 0.190 162 N C 1.834 177.371 175.510 0.045 0.000 1.024 162 N CA 1.256 54.336 53.050 0.050 0.000 0.853 162 N CB -0.225 38.287 38.487 0.042 0.000 1.008 162 N HN 0.237 nan 8.380 nan 0.000 0.424 163 Y N 1.769 122.001 120.300 -0.113 0.000 2.165 163 Y HA -0.273 4.278 4.550 0.002 0.000 0.286 163 Y C 2.351 178.172 175.900 -0.131 0.000 1.155 163 Y CA 1.713 59.716 58.100 -0.162 0.000 1.164 163 Y CB -0.385 37.911 38.460 -0.274 0.000 0.978 163 Y HN 0.227 nan 8.280 nan 0.000 0.513 164 H N -0.371 118.694 119.070 -0.009 0.000 2.326 164 H HA -0.127 4.430 4.556 0.002 0.000 0.301 164 H C 2.576 177.843 175.328 -0.101 0.000 1.081 164 H CA 1.729 57.724 56.048 -0.089 0.000 1.334 164 H CB -0.712 29.057 29.762 0.013 0.000 1.385 164 H HN 0.375 nan 8.280 nan 0.000 0.504 165 L N 0.830 122.097 121.223 0.073 0.000 2.013 165 L HA -0.203 4.138 4.340 0.002 0.000 0.212 165 L C 2.436 179.290 176.870 -0.027 0.000 1.073 165 L CA 1.397 56.251 54.840 0.023 0.000 0.753 165 L CB -0.329 41.747 42.059 0.027 0.000 0.890 165 L HN 0.314 nan 8.230 nan 0.000 0.432 166 E N -0.347 119.815 120.200 -0.063 0.000 2.204 166 E HA -0.194 4.157 4.350 0.002 0.000 0.195 166 E C 1.789 178.311 176.600 -0.130 0.000 0.990 166 E CA 0.817 57.163 56.400 -0.090 0.000 0.821 166 E CB -0.059 29.584 29.700 -0.096 0.000 0.750 166 E HN 0.528 nan 8.360 nan 0.000 0.477 167 N N 0.776 119.366 118.700 -0.184 0.000 2.300 167 N HA -0.130 4.611 4.740 0.002 0.000 0.179 167 N C 1.670 177.132 175.510 -0.080 0.000 1.016 167 N CA 0.655 53.602 53.050 -0.170 0.000 0.876 167 N CB -0.012 38.346 38.487 -0.216 0.000 0.979 167 N HN 0.269 nan 8.380 nan 0.000 0.432 168 E N 0.819 120.990 120.200 -0.049 0.000 2.106 168 E HA -0.072 4.279 4.350 0.002 0.000 0.192 168 E C 1.787 178.370 176.600 -0.028 0.000 0.984 168 E CA 0.538 56.921 56.400 -0.029 0.000 0.806 168 E CB 0.273 29.965 29.700 -0.014 0.000 0.750 168 E HN -0.032 nan 8.360 nan 0.000 0.458 169 V N 1.164 121.059 119.914 -0.032 0.000 2.295 169 V HA -0.280 3.841 4.120 0.002 0.000 0.246 169 V C 2.412 178.489 176.094 -0.028 0.000 1.049 169 V CA 1.866 64.151 62.300 -0.025 0.000 1.024 169 V CB -0.706 31.103 31.823 -0.024 0.000 0.648 169 V HN 0.420 nan 8.190 nan 0.000 0.447 170 A N 0.184 122.981 122.820 -0.039 0.000 1.933 170 A HA -0.266 4.055 4.320 0.002 0.000 0.218 170 A C 2.287 179.855 177.584 -0.027 0.000 1.175 170 A CA 2.197 54.213 52.037 -0.035 0.000 0.628 170 A CB -0.522 18.450 19.000 -0.047 0.000 0.814 170 A HN 0.476 nan 8.150 nan 0.000 0.444 171 R N 0.110 120.593 120.500 -0.029 0.000 2.073 171 R HA -0.006 4.334 4.340 0.002 0.000 0.234 171 R C 1.911 178.201 176.300 -0.016 0.000 1.134 171 R CA 1.708 57.795 56.100 -0.022 0.000 0.952 171 R CB -0.916 29.371 30.300 -0.022 0.000 0.850 171 R HN 0.495 nan 8.270 nan 0.000 0.433 172 L N 0.435 121.648 121.223 -0.016 0.000 2.042 172 L HA -0.222 4.119 4.340 0.002 0.000 0.210 172 L C 2.417 179.281 176.870 -0.011 0.000 1.076 172 L CA 1.865 56.698 54.840 -0.012 0.000 0.749 172 L CB -0.434 41.618 42.059 -0.012 0.000 0.893 172 L HN 0.243 nan 8.230 nan 0.000 0.432 173 K N 0.004 120.397 120.400 -0.012 0.000 2.097 173 K HA -0.236 4.084 4.320 0.002 0.000 0.206 173 K C 2.161 178.755 176.600 -0.009 0.000 1.049 173 K CA 1.410 57.691 56.287 -0.010 0.000 0.933 173 K CB -0.081 32.413 32.500 -0.011 0.000 0.717 173 K HN 0.168 nan 8.250 nan 0.000 0.442 174 K N 0.739 121.133 120.400 -0.010 0.000 2.057 174 K HA -0.121 4.200 4.320 0.002 0.000 0.206 174 K C 1.934 178.529 176.600 -0.007 0.000 1.050 174 K CA 0.776 57.058 56.287 -0.008 0.000 0.935 174 K CB 0.049 32.544 32.500 -0.009 0.000 0.715 174 K HN -0.088 nan 8.250 nan 0.000 0.439 175 L N 1.098 122.317 121.223 -0.007 0.000 2.046 175 L HA -0.133 4.208 4.340 0.002 0.000 0.208 175 L C 2.173 179.040 176.870 -0.005 0.000 1.077 175 L CA 1.224 56.060 54.840 -0.006 0.000 0.747 175 L CB -0.921 41.134 42.059 -0.007 0.000 0.896 175 L HN 0.278 nan 8.230 nan 0.000 0.432 176 L N -0.253 120.966 121.223 -0.006 0.000 2.017 176 L HA -0.223 4.118 4.340 0.002 0.000 0.208 176 L C 2.539 179.406 176.870 -0.004 0.000 1.073 176 L CA 1.850 56.687 54.840 -0.005 0.000 0.745 176 L CB -0.755 41.301 42.059 -0.005 0.000 0.894 176 L HN 0.431 nan 8.230 nan 0.000 0.432 177 E N -0.795 119.402 120.200 -0.004 0.000 2.085 177 E HA -0.270 4.081 4.350 0.002 0.000 0.194 177 E C 2.327 178.925 176.600 -0.003 0.000 0.994 177 E CA 1.272 57.670 56.400 -0.004 0.000 0.801 177 E CB -0.044 29.654 29.700 -0.004 0.000 0.743 177 E HN 0.470 nan 8.360 nan 0.000 0.453 178 R N -0.077 120.421 120.500 -0.003 0.000 2.073 178 R HA -0.133 4.208 4.340 0.002 0.000 0.234 178 R C 2.445 178.744 176.300 -0.003 0.000 1.134 178 R CA 1.195 57.293 56.100 -0.003 0.000 0.952 178 R CB -0.343 29.955 30.300 -0.003 0.000 0.850 178 R HN 0.171 nan 8.270 nan 0.000 0.433 179 A N 1.376 124.194 122.820 -0.003 0.000 1.877 179 A HA -0.212 4.109 4.320 0.002 0.000 0.216 179 A C 1.940 179.523 177.584 -0.002 0.000 1.186 179 A CA 1.494 53.529 52.037 -0.003 0.000 0.620 179 A CB -0.399 18.599 19.000 -0.003 0.000 0.822 179 A HN 0.335 nan 8.150 nan 0.000 0.443 180 E N -0.243 119.956 120.200 -0.002 0.000 2.058 180 E HA -0.218 4.133 4.350 0.002 0.000 0.194 180 E C 2.026 178.625 176.600 -0.002 0.000 0.997 180 E CA 1.469 57.867 56.400 -0.002 0.000 0.801 180 E CB -0.222 29.476 29.700 -0.002 0.000 0.746 180 E HN 0.731 nan 8.360 nan 0.000 0.450 181 E N 0.499 120.698 120.200 -0.002 0.000 2.110 181 E HA -0.164 4.186 4.350 0.002 0.000 0.193 181 E C 2.172 178.771 176.600 -0.001 0.000 0.988 181 E CA 0.559 56.959 56.400 -0.001 0.000 0.804 181 E CB -0.054 29.645 29.700 -0.001 0.000 0.745 181 E HN 0.165 nan 8.360 nan 0.000 0.458 182 R N 0.648 121.147 120.500 -0.001 0.000 2.080 182 R HA -0.144 4.197 4.340 0.002 0.000 0.236 182 R C 2.455 178.755 176.300 -0.001 0.000 1.137 182 R CA 1.361 57.460 56.100 -0.001 0.000 0.943 182 R CB -0.398 29.902 30.300 -0.001 0.000 0.846 182 R HN 0.115 nan 8.270 nan 0.000 0.431 183 A N 1.277 124.097 122.820 -0.001 0.000 1.908 183 A HA -0.233 4.088 4.320 0.002 0.000 0.218 183 A C 1.943 179.527 177.584 -0.001 0.000 1.181 183 A CA 1.659 53.696 52.037 -0.001 0.000 0.627 183 A CB -0.449 18.550 19.000 -0.001 0.000 0.818 183 A HN 0.374 nan 8.150 nan 0.000 0.445 184 E N -0.861 119.338 120.200 -0.001 0.000 2.077 184 E HA -0.192 4.159 4.350 0.002 0.000 0.193 184 E C 1.965 178.564 176.600 -0.000 0.000 0.989 184 E CA 1.241 57.641 56.400 -0.001 0.000 0.800 184 E CB -0.277 29.422 29.700 -0.001 0.000 0.746 184 E HN 0.525 nan 8.360 nan 0.000 0.452 185 L N 0.650 121.872 121.223 -0.000 0.000 2.046 185 L HA -0.155 4.186 4.340 0.002 0.000 0.208 185 L C 2.338 179.208 176.870 -0.000 0.000 1.077 185 L CA 1.792 56.631 54.840 -0.000 0.000 0.747 185 L CB -0.529 41.529 42.059 -0.000 0.000 0.896 185 L HN -0.038 nan 8.230 nan 0.000 0.432 186 S N -0.901 114.798 115.700 -0.000 0.000 2.357 186 S HA -0.169 4.302 4.470 0.002 0.000 0.221 186 S C 1.878 176.478 174.600 0.000 0.000 1.031 186 S CA 1.287 59.487 58.200 -0.000 0.000 0.982 186 S CB -0.266 62.934 63.200 -0.000 0.000 0.853 186 S HN 0.611 nan 8.310 nan 0.000 0.458 187 E N 0.164 120.363 120.200 -0.000 0.000 2.118 187 E HA -0.103 4.248 4.350 0.002 0.000 0.195 187 E C 2.158 178.758 176.600 0.000 0.000 0.992 187 E CA 1.020 57.420 56.400 0.000 0.000 0.804 187 E CB -0.549 29.151 29.700 -0.000 0.000 0.741 187 E HN 0.651 nan 8.360 nan 0.000 0.458 188 G N 1.331 110.131 108.800 0.000 0.000 2.422 188 G HA2 -0.324 3.637 3.960 0.002 0.000 0.218 188 G HA3 -0.324 3.637 3.960 0.002 0.000 0.218 188 G C 1.616 176.516 174.900 0.000 0.000 1.146 188 G CA 1.088 46.188 45.100 0.000 0.000 0.769 188 G HN 0.081 nan 8.290 nan 0.000 0.547 189 K N 1.032 121.432 120.400 0.000 0.000 2.057 189 K HA 0.047 4.368 4.320 0.002 0.000 0.206 189 K C 2.670 179.270 176.600 0.001 0.000 1.050 189 K CA 1.620 57.907 56.287 0.001 0.000 0.935 189 K CB -0.593 31.907 32.500 0.000 0.000 0.715 189 K HN 0.183 nan 8.250 nan 0.000 0.439 190 S N 0.337 116.037 115.700 0.001 0.000 2.359 190 S HA -0.144 4.327 4.470 0.002 0.000 0.224 190 S C 1.986 176.586 174.600 0.001 0.000 1.035 190 S CA 1.238 59.438 58.200 0.001 0.000 1.018 190 S CB -0.573 62.627 63.200 0.001 0.000 0.876 190 S HN 0.539 nan 8.310 nan 0.000 0.448 191 A N 1.548 124.369 122.820 0.001 0.000 1.908 191 A HA -0.178 4.143 4.320 0.002 0.000 0.218 191 A C 1.986 179.570 177.584 0.001 0.000 1.181 191 A CA 1.592 53.629 52.037 0.001 0.000 0.627 191 A CB -0.536 18.464 19.000 0.001 0.000 0.818 191 A HN 0.607 nan 8.150 nan 0.000 0.445 192 E N -0.240 119.960 120.200 0.001 0.000 2.107 192 E HA -0.084 4.267 4.350 0.002 0.000 0.191 192 E C 1.917 178.518 176.600 0.001 0.000 0.982 192 E CA 0.922 57.323 56.400 0.001 0.000 0.809 192 E CB -0.274 29.427 29.700 0.001 0.000 0.756 192 E HN 0.619 nan 8.360 nan 0.000 0.459 193 L N 1.243 122.467 121.223 0.001 0.000 2.093 193 L HA -0.166 4.175 4.340 0.002 0.000 0.208 193 L C 2.490 179.361 176.870 0.002 0.000 1.085 193 L CA 0.880 55.721 54.840 0.002 0.000 0.755 193 L CB -0.266 41.793 42.059 0.001 0.000 0.904 193 L HN 0.074 nan 8.230 nan 0.000 0.435 194 E N 0.284 120.485 120.200 0.001 0.000 2.058 194 E HA -0.247 4.104 4.350 0.002 0.000 0.194 194 E C 2.037 178.638 176.600 0.002 0.000 0.997 194 E CA 1.318 57.719 56.400 0.002 0.000 0.801 194 E CB -0.119 29.581 29.700 0.001 0.000 0.746 194 E HN 0.560 nan 8.360 nan 0.000 0.450 195 E N 0.765 120.966 120.200 0.002 0.000 2.038 195 E HA -0.202 4.149 4.350 0.002 0.000 0.195 195 E C 2.112 178.714 176.600 0.002 0.000 1.000 195 E CA 1.131 57.533 56.400 0.002 0.000 0.803 195 E CB -0.092 29.609 29.700 0.002 0.000 0.750 195 E HN 0.329 nan 8.360 nan 0.000 0.448 196 E N 0.640 120.842 120.200 0.002 0.000 2.097 196 E HA -0.215 4.136 4.350 0.002 0.000 0.196 196 E C 2.275 178.877 176.600 0.003 0.000 1.000 196 E CA 0.795 57.196 56.400 0.003 0.000 0.804 196 E CB -0.145 29.557 29.700 0.003 0.000 0.740 196 E HN 0.252 nan 8.360 nan 0.000 0.454 197 L N 0.954 122.179 121.223 0.003 0.000 2.017 197 L HA -0.220 4.121 4.340 0.002 0.000 0.208 197 L C 2.618 179.490 176.870 0.003 0.000 1.073 197 L CA 1.096 55.938 54.840 0.003 0.000 0.745 197 L CB -0.292 41.769 42.059 0.003 0.000 0.894 197 L HN 0.067 nan 8.230 nan 0.000 0.432 198 K N -0.361 120.041 120.400 0.003 0.000 2.001 198 K HA -0.195 4.126 4.320 0.002 0.000 0.214 198 K C 2.031 178.633 176.600 0.004 0.000 1.050 198 K CA 2.254 58.543 56.287 0.003 0.000 0.934 198 K CB -0.653 31.848 32.500 0.002 0.000 0.718 198 K HN 0.327 nan 8.250 nan 0.000 0.443 199 T N 1.384 115.940 114.554 0.004 0.000 2.652 199 T HA -0.129 4.221 4.350 0.002 0.000 0.267 199 T C 2.066 176.769 174.700 0.005 0.000 1.039 199 T CA 1.689 63.792 62.100 0.004 0.000 1.153 199 T CB -0.310 68.560 68.868 0.004 0.000 0.863 199 T HN -0.037 nan 8.240 nan 0.000 0.428 200 V N 1.401 121.318 119.914 0.005 0.000 2.343 200 V HA -0.177 3.944 4.120 0.002 0.000 0.247 200 V C 2.787 178.885 176.094 0.007 0.000 1.051 200 V CA 1.960 64.264 62.300 0.006 0.000 1.036 200 V CB -1.174 30.652 31.823 0.006 0.000 0.654 200 V HN 0.528 nan 8.190 nan 0.000 0.451 201 T N 0.349 114.906 114.554 0.006 0.000 2.788 201 T HA -0.163 4.188 4.350 0.002 0.000 0.268 201 T C 1.839 176.543 174.700 0.007 0.000 1.044 201 T CA 1.612 63.716 62.100 0.006 0.000 1.139 201 T CB -0.339 68.532 68.868 0.005 0.000 0.867 201 T HN 0.446 nan 8.240 nan 0.000 0.454 202 N N 1.529 120.233 118.700 0.006 0.000 2.080 202 N HA -0.000 4.741 4.740 0.002 0.000 0.189 202 N C 1.744 177.259 175.510 0.008 0.000 1.036 202 N CA 1.007 54.060 53.050 0.006 0.000 0.846 202 N CB -0.656 37.834 38.487 0.005 0.000 1.015 202 N HN 0.512 nan 8.380 nan 0.000 0.423 203 N N 0.793 119.498 118.700 0.009 0.000 2.258 203 N HA -0.138 4.603 4.740 0.002 0.000 0.187 203 N C 1.742 177.261 175.510 0.015 0.000 1.012 203 N CA 0.345 53.402 53.050 0.012 0.000 0.870 203 N CB -0.010 38.483 38.487 0.012 0.000 0.977 203 N HN 0.196 nan 8.380 nan 0.000 0.434 204 L N 1.341 122.572 121.223 0.013 0.000 2.095 204 L HA -0.076 4.265 4.340 0.002 0.000 0.204 204 L C 1.914 178.794 176.870 0.016 0.000 1.080 204 L CA 1.266 56.115 54.840 0.015 0.000 0.759 204 L CB -0.016 42.050 42.059 0.012 0.000 0.914 204 L HN -0.010 nan 8.230 nan 0.000 0.439 205 K N -0.656 119.751 120.400 0.013 0.000 2.148 205 K HA -0.153 4.168 4.320 0.002 0.000 0.204 205 K C 2.275 178.883 176.600 0.013 0.000 1.050 205 K CA 1.373 57.667 56.287 0.011 0.000 0.942 205 K CB -0.201 32.304 32.500 0.008 0.000 0.724 205 K HN 0.314 nan 8.250 nan 0.000 0.446 206 S N 0.735 116.443 115.700 0.012 0.000 2.399 206 S HA -0.101 4.370 4.470 0.002 0.000 0.231 206 S C 1.795 176.407 174.600 0.020 0.000 1.022 206 S CA 0.940 59.147 58.200 0.012 0.000 0.983 206 S CB 0.013 63.219 63.200 0.011 0.000 0.803 206 S HN 0.084 nan 8.310 nan 0.000 0.480 207 L N 1.452 122.693 121.223 0.030 0.000 2.162 207 L HA 0.237 4.578 4.340 0.002 0.000 0.205 207 L C 2.433 179.335 176.870 0.054 0.000 1.086 207 L CA 1.468 56.337 54.840 0.049 0.000 0.778 207 L CB -0.910 41.179 42.059 0.049 0.000 0.928 207 L HN 0.293 nan 8.230 nan 0.000 0.446 208 E N -0.325 119.897 120.200 0.038 0.000 2.118 208 E HA -0.241 4.110 4.350 0.002 0.000 0.195 208 E C 2.219 178.841 176.600 0.036 0.000 0.992 208 E CA 1.180 57.602 56.400 0.037 0.000 0.804 208 E CB -0.172 29.543 29.700 0.024 0.000 0.741 208 E HN 0.505 nan 8.360 nan 0.000 0.458 209 A N 0.951 123.786 122.820 0.025 0.000 1.929 209 A HA -0.212 4.109 4.320 0.002 0.000 0.216 209 A C 2.084 179.672 177.584 0.007 0.000 1.176 209 A CA 1.230 53.274 52.037 0.012 0.000 0.628 209 A CB -0.323 18.677 19.000 0.001 0.000 0.816 209 A HN 0.192 nan 8.150 nan 0.000 0.444 210 Q N -0.619 119.191 119.800 0.017 0.000 2.172 210 Q HA -0.043 4.298 4.340 0.002 0.000 0.200 210 Q C 2.097 178.149 176.000 0.087 0.000 0.964 210 Q CA 1.115 56.912 55.803 -0.011 0.000 0.855 210 Q CB -0.231 28.520 28.738 0.022 0.000 0.918 210 Q HN 0.606 nan 8.270 nan 0.000 0.444 211 A N 0.456 123.373 122.820 0.162 0.000 1.929 211 A HA -0.182 4.139 4.320 0.002 0.000 0.216 211 A C 1.816 179.494 177.584 0.156 0.000 1.176 211 A CA 1.478 53.650 52.037 0.225 0.000 0.628 211 A CB -0.441 18.637 19.000 0.130 0.000 0.816 211 A HN 0.400 nan 8.150 nan 0.000 0.444 212 E N 0.427 120.676 120.200 0.082 0.000 2.058 212 E HA -0.182 4.169 4.350 0.002 0.000 0.194 212 E C 1.955 178.582 176.600 0.044 0.000 0.997 212 E CA 1.871 58.301 56.400 0.051 0.000 0.801 212 E CB -0.167 29.547 29.700 0.024 0.000 0.746 212 E HN 0.614 nan 8.360 nan 0.000 0.450 213 K N -1.131 119.274 120.400 0.008 0.000 2.148 213 K HA -0.127 4.194 4.320 0.002 0.000 0.204 213 K C 2.101 178.702 176.600 0.002 0.000 1.050 213 K CA 0.973 57.239 56.287 -0.035 0.000 0.942 213 K CB -0.218 32.215 32.500 -0.112 0.000 0.724 213 K HN 0.176 nan 8.250 nan 0.000 0.446 214 Y N 1.158 121.472 120.300 0.023 0.000 2.145 214 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 214 Y C 2.891 178.820 175.900 0.049 0.000 1.145 214 Y CA 1.176 59.302 58.100 0.042 0.000 1.148 214 Y CB -0.681 37.802 38.460 0.038 0.000 0.981 214 Y HN 0.012 nan 8.280 nan 0.000 0.507 215 S N -0.508 115.319 115.700 0.211 0.000 2.370 215 S HA -0.264 4.207 4.470 0.002 0.000 0.226 215 S C 1.957 176.615 174.600 0.097 0.000 1.033 215 S CA 1.694 59.971 58.200 0.128 0.000 1.011 215 S CB -0.226 63.026 63.200 0.087 0.000 0.852 215 S HN 0.564 nan 8.310 nan 0.000 0.457 216 Q N 0.637 120.477 119.800 0.067 0.000 2.002 216 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 216 Q C 2.369 178.381 176.000 0.020 0.000 0.988 216 Q CA 1.634 57.455 55.803 0.029 0.000 0.843 216 Q CB -0.260 28.478 28.738 0.000 0.000 0.908 216 Q HN 0.501 nan 8.270 nan 0.000 0.420 217 K N 0.898 121.308 120.400 0.017 0.000 2.015 217 K HA -0.280 4.041 4.320 0.002 0.000 0.216 217 K C 2.056 178.697 176.600 0.068 0.000 1.052 217 K CA 1.688 57.941 56.287 -0.056 0.000 0.937 217 K CB -0.329 32.171 32.500 -0.001 0.000 0.719 217 K HN 0.274 nan 8.250 nan 0.000 0.446 218 E N 0.796 121.134 120.200 0.231 0.000 2.197 218 E HA -0.276 4.075 4.350 0.002 0.000 0.205 218 E C 1.551 178.256 176.600 0.176 0.000 1.029 218 E CA 1.862 58.417 56.400 0.259 0.000 0.828 218 E CB 0.070 29.867 29.700 0.161 0.000 0.737 218 E HN 0.268 nan 8.360 nan 0.000 0.464 219 D N -0.286 120.172 120.400 0.096 0.000 2.091 219 D HA -0.114 4.527 4.640 0.002 0.000 0.199 219 D C 1.909 178.237 176.300 0.046 0.000 0.980 219 D CA 0.707 54.743 54.000 0.060 0.000 0.831 219 D CB -0.058 40.761 40.800 0.032 0.000 0.987 219 D HN 0.073 nan 8.370 nan 0.000 0.460 220 K N 0.485 120.880 120.400 -0.007 0.000 2.103 220 K HA -0.153 4.168 4.320 0.002 0.000 0.207 220 K C 2.195 178.788 176.600 -0.012 0.000 1.048 220 K CA 0.726 56.980 56.287 -0.055 0.000 0.930 220 K CB -0.564 31.842 32.500 -0.156 0.000 0.716 220 K HN 0.270 nan 8.250 nan 0.000 0.444 221 Y N 1.815 122.126 120.300 0.018 0.000 2.114 221 Y HA -0.156 4.394 4.550 0.001 0.000 0.284 221 Y C 2.265 178.173 175.900 0.014 0.000 1.143 221 Y CA 1.290 59.401 58.100 0.018 0.000 1.135 221 Y CB -0.327 38.148 38.460 0.024 0.000 0.980 221 Y HN 0.200 nan 8.280 nan 0.000 0.499 222 E N -0.338 119.978 120.200 0.194 0.000 2.268 222 E HA -0.157 4.194 4.350 0.002 0.000 0.195 222 E C 1.853 178.497 176.600 0.074 0.000 0.995 222 E CA 0.777 57.240 56.400 0.106 0.000 0.836 222 E CB -0.017 29.730 29.700 0.077 0.000 0.763 222 E HN 0.566 nan 8.360 nan 0.000 0.491 223 E N 0.808 121.047 120.200 0.065 0.000 2.152 223 E HA -0.127 4.224 4.350 0.002 0.000 0.192 223 E C 1.754 178.378 176.600 0.040 0.000 0.983 223 E CA 0.593 57.017 56.400 0.039 0.000 0.818 223 E CB 0.083 29.796 29.700 0.021 0.000 0.758 223 E HN 0.388 nan 8.360 nan 0.000 0.467 224 E N 0.685 120.921 120.200 0.059 0.000 2.046 224 E HA -0.068 4.283 4.350 0.002 0.000 0.190 224 E C 2.260 178.896 176.600 0.060 0.000 0.982 224 E CA 0.481 56.917 56.400 0.060 0.000 0.800 224 E CB -0.007 29.748 29.700 0.092 0.000 0.756 224 E HN 0.199 nan 8.360 nan 0.000 0.449 225 I N 1.408 122.021 120.570 0.073 0.000 2.286 225 I HA -0.292 3.879 4.170 0.002 0.000 0.248 225 I C 2.631 178.770 176.117 0.036 0.000 1.115 225 I CA 1.102 62.433 61.300 0.052 0.000 1.392 225 I CB -0.223 37.806 38.000 0.048 0.000 1.065 225 I HN 0.065 nan 8.210 nan 0.000 0.418 226 K N 1.120 121.541 120.400 0.035 0.000 2.009 226 K HA -0.178 4.143 4.320 0.002 0.000 0.210 226 K C 2.085 178.697 176.600 0.021 0.000 1.049 226 K CA 1.721 58.023 56.287 0.025 0.000 0.929 226 K CB -0.053 32.462 32.500 0.024 0.000 0.714 226 K HN 0.091 nan 8.250 nan 0.000 0.440 227 V N 1.903 121.831 119.914 0.022 0.000 2.332 227 V HA -0.266 3.855 4.120 0.002 0.000 0.248 227 V C 2.370 178.475 176.094 0.018 0.000 1.055 227 V CA 1.706 64.017 62.300 0.018 0.000 1.038 227 V CB -0.425 31.408 31.823 0.017 0.000 0.651 227 V HN 0.325 nan 8.190 nan 0.000 0.450 228 L N -0.384 120.852 121.223 0.022 0.000 2.046 228 L HA -0.144 4.197 4.340 0.002 0.000 0.208 228 L C 2.671 179.552 176.870 0.018 0.000 1.077 228 L CA 1.629 56.481 54.840 0.021 0.000 0.747 228 L CB -0.705 41.369 42.059 0.025 0.000 0.896 228 L HN 0.277 nan 8.230 nan 0.000 0.432 229 S N -0.108 115.604 115.700 0.019 0.000 2.359 229 S HA -0.219 4.252 4.470 0.002 0.000 0.224 229 S C 1.554 176.163 174.600 0.015 0.000 1.035 229 S CA 1.751 59.961 58.200 0.017 0.000 1.018 229 S CB -0.340 62.869 63.200 0.016 0.000 0.876 229 S HN 0.433 nan 8.310 nan 0.000 0.448 230 D N 0.880 121.288 120.400 0.014 0.000 2.117 230 D HA -0.047 4.594 4.640 0.002 0.000 0.197 230 D C 2.011 178.318 176.300 0.011 0.000 0.987 230 D CA 1.043 55.050 54.000 0.012 0.000 0.829 230 D CB -0.122 40.683 40.800 0.010 0.000 0.961 230 D HN 0.353 nan 8.370 nan 0.000 0.460 231 K N -0.176 120.231 120.400 0.012 0.000 2.057 231 K HA -0.089 4.232 4.320 0.002 0.000 0.206 231 K C 1.964 178.572 176.600 0.014 0.000 1.050 231 K CA 0.409 56.703 56.287 0.011 0.000 0.935 231 K CB -0.196 32.311 32.500 0.011 0.000 0.715 231 K HN 0.062 nan 8.250 nan 0.000 0.439 232 L N 2.146 123.379 121.223 0.016 0.000 2.042 232 L HA -0.187 4.154 4.340 0.002 0.000 0.210 232 L C 2.193 179.076 176.870 0.021 0.000 1.076 232 L CA 1.855 56.705 54.840 0.018 0.000 0.749 232 L CB -0.409 41.660 42.059 0.017 0.000 0.893 232 L HN 0.036 nan 8.230 nan 0.000 0.432 233 K N -0.741 119.671 120.400 0.021 0.000 2.026 233 K HA -0.229 4.092 4.320 0.002 0.000 0.208 233 K C 2.161 178.778 176.600 0.030 0.000 1.048 233 K CA 1.571 57.874 56.287 0.026 0.000 0.929 233 K CB -0.240 32.273 32.500 0.023 0.000 0.713 233 K HN 0.438 nan 8.250 nan 0.000 0.439 234 E N 0.203 120.415 120.200 0.020 0.000 2.058 234 E HA -0.214 4.137 4.350 0.002 0.000 0.194 234 E C 1.786 178.399 176.600 0.022 0.000 0.997 234 E CA 1.393 57.801 56.400 0.013 0.000 0.801 234 E CB -0.102 29.600 29.700 0.004 0.000 0.746 234 E HN 0.422 nan 8.360 nan 0.000 0.450 235 A N 1.059 123.893 122.820 0.023 0.000 1.898 235 A HA -0.185 4.136 4.320 0.002 0.000 0.216 235 A C 1.939 179.548 177.584 0.042 0.000 1.181 235 A CA 1.523 53.577 52.037 0.028 0.000 0.620 235 A CB -0.443 18.570 19.000 0.022 0.000 0.819 235 A HN 0.284 nan 8.150 nan 0.000 0.442 236 E N -0.903 119.324 120.200 0.044 0.000 2.150 236 E HA -0.107 4.244 4.350 0.002 0.000 0.193 236 E C 1.933 178.588 176.600 0.091 0.000 0.985 236 E CA 1.427 57.859 56.400 0.054 0.000 0.814 236 E CB -0.190 29.536 29.700 0.043 0.000 0.752 236 E HN 0.596 nan 8.360 nan 0.000 0.466 237 T N 0.511 115.131 114.554 0.110 0.000 2.770 237 T HA -0.071 4.280 4.350 0.002 0.000 0.263 237 T C 1.793 176.642 174.700 0.248 0.000 1.039 237 T CA 0.774 62.998 62.100 0.207 0.000 1.142 237 T CB -0.070 68.879 68.868 0.134 0.000 0.868 237 T HN 0.081 nan 8.240 nan 0.000 0.435 238 R N 1.018 121.586 120.500 0.113 0.000 2.103 238 R HA -0.072 4.269 4.340 0.002 0.000 0.242 238 R C 2.756 179.133 176.300 0.128 0.000 1.142 238 R CA 1.459 57.613 56.100 0.091 0.000 0.960 238 R CB -0.513 29.810 30.300 0.039 0.000 0.858 238 R HN 0.361 nan 8.270 nan 0.000 0.439 239 A N 0.935 123.815 122.820 0.100 0.000 1.858 239 A HA -0.245 4.076 4.320 0.002 0.000 0.216 239 A C 2.064 179.696 177.584 0.080 0.000 1.190 239 A CA 1.591 53.673 52.037 0.075 0.000 0.617 239 A CB -0.594 18.436 19.000 0.049 0.000 0.827 239 A HN 0.420 nan 8.150 nan 0.000 0.443 240 E N -1.125 119.128 120.200 0.089 0.000 2.049 240 E HA -0.222 4.129 4.350 0.002 0.000 0.198 240 E C 1.769 178.354 176.600 -0.024 0.000 1.007 240 E CA 1.639 58.044 56.400 0.009 0.000 0.809 240 E CB -0.249 29.433 29.700 -0.030 0.000 0.749 240 E HN 0.645 nan 8.360 nan 0.000 0.450 241 F N 0.351 120.301 119.950 0.001 0.000 2.186 241 F HA -0.079 4.448 4.527 0.001 0.000 0.299 241 F C 2.419 178.219 175.800 0.000 0.000 1.090 241 F CA 0.903 58.904 58.000 0.001 0.000 1.307 241 F CB -0.270 38.731 39.000 0.001 0.000 1.019 241 F HN 0.113 nan 8.300 nan 0.000 0.489 242 A N -0.084 122.844 122.820 0.180 0.000 1.930 242 A HA -0.180 4.141 4.320 0.002 0.000 0.217 242 A C 2.054 179.672 177.584 0.056 0.000 1.175 242 A CA 1.655 53.752 52.037 0.100 0.000 0.627 242 A CB -0.673 18.371 19.000 0.073 0.000 0.815 242 A HN 0.409 nan 8.150 nan 0.000 0.443 243 E N -0.529 119.693 120.200 0.038 0.000 2.110 243 E HA -0.166 4.185 4.350 0.002 0.000 0.193 243 E C 2.302 178.900 176.600 -0.004 0.000 0.988 243 E CA 0.947 57.353 56.400 0.010 0.000 0.804 243 E CB -0.148 29.550 29.700 -0.003 0.000 0.745 243 E HN 0.495 nan 8.360 nan 0.000 0.458 244 R N 0.213 120.702 120.500 -0.018 0.000 2.115 244 R HA -0.042 4.299 4.340 0.002 0.000 0.230 244 R C 2.465 178.767 176.300 0.003 0.000 1.111 244 R CA 1.011 57.092 56.100 -0.031 0.000 0.976 244 R CB -0.081 30.170 30.300 -0.083 0.000 0.870 244 R HN 0.023 nan 8.270 nan 0.000 0.445 245 S N 0.276 115.994 115.700 0.031 0.000 2.368 245 S HA -0.086 4.385 4.470 0.002 0.000 0.224 245 S C 2.068 176.681 174.600 0.021 0.000 1.029 245 S CA 0.997 59.219 58.200 0.036 0.000 0.988 245 S CB -0.060 63.172 63.200 0.053 0.000 0.838 245 S HN 0.071 nan 8.310 nan 0.000 0.462 246 V N 1.832 121.756 119.914 0.017 0.000 2.287 246 V HA -0.218 3.903 4.120 0.002 0.000 0.248 246 V C 2.513 178.610 176.094 0.005 0.000 1.053 246 V CA 2.220 64.527 62.300 0.011 0.000 1.027 246 V CB -1.396 30.432 31.823 0.009 0.000 0.646 246 V HN 0.515 nan 8.190 nan 0.000 0.447 247 T N -0.415 114.139 114.554 0.001 0.000 2.746 247 T HA -0.216 4.135 4.350 0.002 0.000 0.267 247 T C 1.917 176.616 174.700 -0.001 0.000 1.039 247 T CA 1.580 63.677 62.100 -0.004 0.000 1.142 247 T CB -0.218 68.644 68.868 -0.010 0.000 0.866 247 T HN 0.494 nan 8.240 nan 0.000 0.444 248 K N 0.735 121.136 120.400 0.002 0.000 2.025 248 K HA 0.057 4.378 4.320 0.002 0.000 0.207 248 K C 2.305 178.909 176.600 0.007 0.000 1.049 248 K CA 1.006 57.296 56.287 0.005 0.000 0.933 248 K CB -0.408 32.097 32.500 0.010 0.000 0.714 248 K HN 0.282 nan 8.250 nan 0.000 0.438 249 L N 1.200 122.428 121.223 0.009 0.000 2.083 249 L HA -0.190 4.151 4.340 0.002 0.000 0.209 249 L C 2.215 179.088 176.870 0.006 0.000 1.083 249 L CA 1.322 56.167 54.840 0.009 0.000 0.752 249 L CB -0.393 41.672 42.059 0.011 0.000 0.899 249 L HN 0.226 nan 8.230 nan 0.000 0.433 250 E N -0.089 120.113 120.200 0.004 0.000 2.150 250 E HA -0.235 4.116 4.350 0.002 0.000 0.193 250 E C 2.060 178.660 176.600 -0.000 0.000 0.985 250 E CA 0.811 57.211 56.400 0.001 0.000 0.814 250 E CB 0.078 29.777 29.700 -0.001 0.000 0.752 250 E HN 0.199 nan 8.360 nan 0.000 0.466 251 K N 0.687 121.087 120.400 0.000 0.000 2.025 251 K HA -0.043 4.278 4.320 0.002 0.000 0.207 251 K C 2.185 178.787 176.600 0.002 0.000 1.049 251 K CA 1.164 57.450 56.287 -0.000 0.000 0.933 251 K CB -0.248 32.252 32.500 -0.000 0.000 0.714 251 K HN -0.114 nan 8.250 nan 0.000 0.438 252 S N 0.505 116.208 115.700 0.004 0.000 2.365 252 S HA -0.135 4.336 4.470 0.002 0.000 0.225 252 S C 1.875 176.479 174.600 0.007 0.000 1.039 252 S CA 1.523 59.727 58.200 0.006 0.000 1.033 252 S CB -0.353 62.851 63.200 0.008 0.000 0.887 252 S HN 0.257 nan 8.310 nan 0.000 0.447 253 I N 1.634 122.207 120.570 0.005 0.000 2.208 253 I HA -0.218 3.953 4.170 0.002 0.000 0.245 253 I C 2.055 178.175 176.117 0.005 0.000 1.097 253 I CA 1.202 62.505 61.300 0.005 0.000 1.363 253 I CB -0.439 37.563 38.000 0.003 0.000 1.051 253 I HN 0.226 nan 8.210 nan 0.000 0.413 254 D N 0.853 121.253 120.400 0.001 0.000 2.123 254 D HA -0.189 4.452 4.640 0.002 0.000 0.196 254 D C 1.729 178.030 176.300 0.003 0.000 0.992 254 D CA 1.339 55.338 54.000 -0.003 0.000 0.833 254 D CB -0.321 40.474 40.800 -0.008 0.000 0.954 254 D HN 0.355 nan 8.370 nan 0.000 0.455 255 D N 0.416 120.820 120.400 0.007 0.000 2.117 255 D HA -0.065 4.576 4.640 0.002 0.000 0.198 255 D C 2.446 178.758 176.300 0.020 0.000 0.982 255 D CA 0.333 54.340 54.000 0.013 0.000 0.828 255 D CB -0.215 40.591 40.800 0.011 0.000 0.967 255 D HN 0.243 nan 8.370 nan 0.000 0.464 256 L N 0.926 122.159 121.223 0.018 0.000 2.083 256 L HA -0.139 4.202 4.340 0.002 0.000 0.209 256 L C 2.346 179.236 176.870 0.032 0.000 1.083 256 L CA 1.076 55.929 54.840 0.022 0.000 0.752 256 L CB -0.378 41.691 42.059 0.016 0.000 0.899 256 L HN 0.004 nan 8.230 nan 0.000 0.433 257 E N 0.082 120.299 120.200 0.029 0.000 2.077 257 E HA -0.217 4.134 4.350 0.002 0.000 0.193 257 E C 1.722 178.366 176.600 0.073 0.000 0.989 257 E CA 1.266 57.691 56.400 0.043 0.000 0.800 257 E CB -0.083 29.629 29.700 0.020 0.000 0.746 257 E HN 0.452 nan 8.360 nan 0.000 0.452 258 D N 0.615 121.047 120.400 0.052 0.000 2.117 258 D HA -0.183 4.458 4.640 0.002 0.000 0.197 258 D C 1.841 178.210 176.300 0.116 0.000 0.987 258 D CA 1.031 55.077 54.000 0.077 0.000 0.829 258 D CB -0.172 40.651 40.800 0.039 0.000 0.961 258 D HN 0.274 nan 8.370 nan 0.000 0.460 259 E N -0.002 120.243 120.200 0.075 0.000 2.072 259 E HA -0.159 4.192 4.350 0.002 0.000 0.191 259 E C 2.101 178.740 176.600 0.065 0.000 0.985 259 E CA 0.471 56.908 56.400 0.062 0.000 0.801 259 E CB -0.114 29.609 29.700 0.038 0.000 0.750 259 E HN 0.093 nan 8.360 nan 0.000 0.452 260 L N 0.351 121.615 121.223 0.068 0.000 2.046 260 L HA -0.158 4.183 4.340 0.002 0.000 0.208 260 L C 2.252 179.164 176.870 0.070 0.000 1.077 260 L CA 1.807 56.679 54.840 0.053 0.000 0.747 260 L CB -0.814 41.274 42.059 0.048 0.000 0.896 260 L HN 0.291 nan 8.230 nan 0.000 0.432 261 Y N 0.188 120.491 120.300 0.004 0.000 2.128 261 Y HA -0.273 4.278 4.550 0.002 0.000 0.284 261 Y C 2.397 178.307 175.900 0.016 0.000 1.154 261 Y CA 1.977 60.082 58.100 0.008 0.000 1.149 261 Y CB -0.657 37.807 38.460 0.007 0.000 0.976 261 Y HN 0.251 nan 8.280 nan 0.000 0.505 262 A N 0.069 122.924 122.820 0.059 0.000 1.902 262 A HA -0.224 4.097 4.320 0.002 0.000 0.217 262 A C 2.160 179.707 177.584 -0.061 0.000 1.181 262 A CA 1.773 53.800 52.037 -0.016 0.000 0.623 262 A CB -0.700 18.338 19.000 0.064 0.000 0.818 262 A HN 0.557 nan 8.150 nan 0.000 0.443 263 Q N -0.078 119.706 119.800 -0.026 0.000 2.096 263 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 263 Q C 1.994 177.979 176.000 -0.025 0.000 0.982 263 Q CA 1.812 57.607 55.803 -0.014 0.000 0.850 263 Q CB -0.303 28.431 28.738 -0.006 0.000 0.901 263 Q HN 0.727 nan 8.270 nan 0.000 0.422 264 K N 0.172 120.524 120.400 -0.080 0.000 2.148 264 K HA -0.050 4.271 4.320 0.002 0.000 0.204 264 K C 2.216 178.765 176.600 -0.084 0.000 1.050 264 K CA 0.597 56.837 56.287 -0.079 0.000 0.942 264 K CB -0.035 32.391 32.500 -0.122 0.000 0.724 264 K HN 0.160 nan 8.250 nan 0.000 0.446 265 L N 0.812 121.912 121.223 -0.205 0.000 2.109 265 L HA -0.151 4.190 4.340 0.002 0.000 0.207 265 L C 2.535 179.367 176.870 -0.063 0.000 1.086 265 L CA 1.095 55.827 54.840 -0.180 0.000 0.760 265 L CB -0.267 41.641 42.059 -0.252 0.000 0.910 265 L HN 0.143 nan 8.230 nan 0.000 0.437 266 K N -0.407 119.975 120.400 -0.030 0.000 2.026 266 K HA -0.255 4.066 4.320 0.002 0.000 0.208 266 K C 2.281 178.896 176.600 0.026 0.000 1.048 266 K CA 1.596 57.884 56.287 0.001 0.000 0.929 266 K CB -0.243 32.266 32.500 0.016 0.000 0.713 266 K HN 0.106 nan 8.250 nan 0.000 0.439 267 Y N 1.735 122.000 120.300 -0.057 0.000 2.128 267 Y HA -0.266 4.285 4.550 0.002 0.000 0.284 267 Y C 2.253 178.126 175.900 -0.044 0.000 1.154 267 Y CA 2.035 60.108 58.100 -0.045 0.000 1.149 267 Y CB -0.082 38.351 38.460 -0.045 0.000 0.976 267 Y HN -0.008 nan 8.280 nan 0.000 0.505 268 K N -0.059 120.375 120.400 0.056 0.000 2.044 268 K HA -0.242 4.079 4.320 0.002 0.000 0.210 268 K C 2.217 178.764 176.600 -0.089 0.000 1.049 268 K CA 1.452 57.731 56.287 -0.015 0.000 0.927 268 K CB -0.441 32.060 32.500 0.001 0.000 0.713 268 K HN 0.410 nan 8.250 nan 0.000 0.443 269 A N 1.266 124.040 122.820 -0.076 0.000 1.898 269 A HA -0.135 4.186 4.320 0.002 0.000 0.216 269 A C 2.114 179.636 177.584 -0.104 0.000 1.181 269 A CA 1.388 53.381 52.037 -0.074 0.000 0.620 269 A CB -0.512 18.458 19.000 -0.050 0.000 0.819 269 A HN 0.501 nan 8.150 nan 0.000 0.442 270 I N -0.624 119.861 120.570 -0.143 0.000 2.493 270 I HA -0.165 4.006 4.170 0.002 0.000 0.254 270 I C 2.273 178.264 176.117 -0.210 0.000 1.160 270 I CA 1.301 62.507 61.300 -0.157 0.000 1.445 270 I CB 0.012 37.922 38.000 -0.150 0.000 1.086 270 I HN 0.250 nan 8.210 nan 0.000 0.433 271 S N 0.605 116.119 115.700 -0.310 0.000 2.368 271 S HA -0.217 4.254 4.470 0.002 0.000 0.225 271 S C 1.740 176.248 174.600 -0.152 0.000 1.030 271 S CA 1.554 59.578 58.200 -0.293 0.000 0.999 271 S CB -0.214 62.778 63.200 -0.348 0.000 0.844 271 S HN 0.522 nan 8.310 nan 0.000 0.459 272 E N 0.768 120.898 120.200 -0.117 0.000 2.106 272 E HA -0.127 4.224 4.350 0.002 0.000 0.192 272 E C 2.177 178.739 176.600 -0.062 0.000 0.984 272 E CA 0.880 57.237 56.400 -0.071 0.000 0.806 272 E CB -0.053 29.615 29.700 -0.054 0.000 0.750 272 E HN 0.520 nan 8.360 nan 0.000 0.458 273 E N 0.400 120.558 120.200 -0.070 0.000 2.051 273 E HA -0.223 4.128 4.350 0.002 0.000 0.192 273 E C 2.070 178.638 176.600 -0.054 0.000 0.991 273 E CA 1.067 57.434 56.400 -0.055 0.000 0.799 273 E CB -0.092 29.574 29.700 -0.057 0.000 0.748 273 E HN 0.232 nan 8.360 nan 0.000 0.449 274 M N 0.877 120.434 119.600 -0.071 0.000 2.108 274 M HA -0.231 4.250 4.480 0.002 0.000 0.261 274 M C 2.145 178.416 176.300 -0.047 0.000 1.066 274 M CA 1.506 56.769 55.300 -0.062 0.000 1.107 274 M CB 0.089 32.640 32.600 -0.081 0.000 1.356 274 M HN -0.169 nan 8.290 nan 0.000 0.406 275 K N 0.425 120.795 120.400 -0.050 0.000 2.103 275 K HA -0.174 4.147 4.320 0.002 0.000 0.207 275 K C 1.785 178.369 176.600 -0.027 0.000 1.048 275 K CA 1.898 58.164 56.287 -0.035 0.000 0.930 275 K CB -0.277 32.202 32.500 -0.035 0.000 0.716 275 K HN 0.579 nan 8.250 nan 0.000 0.444 276 Q N -0.309 119.475 119.800 -0.028 0.000 2.119 276 Q HA -0.077 4.264 4.340 0.002 0.000 0.201 276 Q C 2.133 178.123 176.000 -0.017 0.000 0.972 276 Q CA 1.338 57.128 55.803 -0.020 0.000 0.847 276 Q CB -0.099 28.626 28.738 -0.021 0.000 0.903 276 Q HN 0.279 nan 8.270 nan 0.000 0.433 277 L N 0.596 121.806 121.223 -0.021 0.000 2.093 277 L HA -0.174 4.167 4.340 0.002 0.000 0.208 277 L C 2.123 178.985 176.870 -0.015 0.000 1.085 277 L CA 1.088 55.917 54.840 -0.017 0.000 0.755 277 L CB -0.186 41.861 42.059 -0.021 0.000 0.904 277 L HN 0.265 nan 8.230 nan 0.000 0.435 278 E N -0.165 120.025 120.200 -0.017 0.000 2.072 278 E HA -0.211 4.139 4.350 0.002 0.000 0.191 278 E C 1.677 178.271 176.600 -0.011 0.000 0.985 278 E CA 1.142 57.533 56.400 -0.014 0.000 0.801 278 E CB 0.001 29.691 29.700 -0.017 0.000 0.750 278 E HN 0.444 nan 8.360 nan 0.000 0.452 279 D N 0.680 121.074 120.400 -0.010 0.000 2.144 279 D HA -0.156 4.485 4.640 0.002 0.000 0.199 279 D C 1.875 178.173 176.300 -0.002 0.000 0.984 279 D CA 1.063 55.059 54.000 -0.006 0.000 0.834 279 D CB -0.050 40.747 40.800 -0.006 0.000 0.955 279 D HN -0.056 nan 8.370 nan 0.000 0.465 280 K N 0.907 121.305 120.400 -0.003 0.000 2.057 280 K HA -0.072 4.249 4.320 0.002 0.000 0.206 280 K C 1.984 178.585 176.600 0.003 0.000 1.050 280 K CA 0.631 56.918 56.287 0.000 0.000 0.935 280 K CB -0.541 31.957 32.500 -0.002 0.000 0.715 280 K HN -0.079 nan 8.250 nan 0.000 0.439 281 V N 1.201 121.114 119.914 -0.001 0.000 2.255 281 V HA -0.277 3.844 4.120 0.002 0.000 0.247 281 V C 2.381 178.475 176.094 0.001 0.000 1.051 281 V CA 2.386 64.686 62.300 -0.001 0.000 1.018 281 V CB -0.525 31.295 31.823 -0.005 0.000 0.641 281 V HN 0.545 nan 8.190 nan 0.000 0.445 282 E N -0.119 120.080 120.200 -0.001 0.000 2.085 282 E HA -0.311 4.040 4.350 0.002 0.000 0.194 282 E C 2.256 178.862 176.600 0.009 0.000 0.994 282 E CA 1.780 58.179 56.400 -0.002 0.000 0.801 282 E CB -0.162 29.535 29.700 -0.005 0.000 0.743 282 E HN 0.746 nan 8.360 nan 0.000 0.453 283 E N 0.196 120.405 120.200 0.014 0.000 2.077 283 E HA -0.199 4.152 4.350 0.002 0.000 0.193 283 E C 2.191 178.813 176.600 0.037 0.000 0.989 283 E CA 1.038 57.454 56.400 0.026 0.000 0.800 283 E CB -0.070 29.642 29.700 0.021 0.000 0.746 283 E HN 0.348 nan 8.360 nan 0.000 0.452 284 L N 0.563 121.803 121.223 0.027 0.000 2.072 284 L HA -0.138 4.203 4.340 0.002 0.000 0.205 284 L C 2.613 179.506 176.870 0.038 0.000 1.079 284 L CA 0.602 55.461 54.840 0.031 0.000 0.752 284 L CB -0.311 41.760 42.059 0.020 0.000 0.906 284 L HN 0.235 nan 8.230 nan 0.000 0.436 285 L N -0.910 120.329 121.223 0.027 0.000 2.042 285 L HA -0.252 4.089 4.340 0.002 0.000 0.210 285 L C 2.871 179.767 176.870 0.043 0.000 1.076 285 L CA 1.504 56.359 54.840 0.024 0.000 0.749 285 L CB -0.591 41.467 42.059 -0.002 0.000 0.893 285 L HN 0.284 nan 8.230 nan 0.000 0.432 286 S N -0.057 115.671 115.700 0.046 0.000 2.348 286 S HA -0.206 4.265 4.470 0.002 0.000 0.221 286 S C 2.027 176.738 174.600 0.185 0.000 1.033 286 S CA 1.394 59.648 58.200 0.090 0.000 1.010 286 S CB -0.036 63.231 63.200 0.113 0.000 0.891 286 S HN 0.304 nan 8.310 nan 0.000 0.442 287 K N 0.785 121.279 120.400 0.156 0.000 2.032 287 K HA -0.089 4.232 4.320 0.002 0.000 0.209 287 K C 2.036 178.710 176.600 0.123 0.000 1.048 287 K CA 1.677 58.057 56.287 0.156 0.000 0.927 287 K CB -0.393 32.161 32.500 0.090 0.000 0.712 287 K HN 0.348 nan 8.250 nan 0.000 0.441 288 N N 0.402 119.152 118.700 0.083 0.000 2.166 288 N HA -0.181 4.560 4.740 0.002 0.000 0.186 288 N C 1.609 177.143 175.510 0.041 0.000 1.019 288 N CA 0.998 54.080 53.050 0.054 0.000 0.856 288 N CB -0.438 38.074 38.487 0.042 0.000 0.993 288 N HN 0.263 nan 8.380 nan 0.000 0.426 289 Y N 1.577 121.822 120.300 -0.091 0.000 2.145 289 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 289 Y C 2.358 178.141 175.900 -0.195 0.000 1.145 289 Y CA 1.803 59.794 58.100 -0.183 0.000 1.148 289 Y CB -0.418 37.855 38.460 -0.311 0.000 0.981 289 Y HN 0.218 nan 8.280 nan 0.000 0.507 290 H N -0.292 118.776 119.070 -0.002 0.000 2.395 290 H HA -0.062 4.495 4.556 0.002 0.000 0.299 290 H C 2.402 177.672 175.328 -0.097 0.000 1.070 290 H CA 1.684 57.680 56.048 -0.087 0.000 1.356 290 H CB -0.398 29.388 29.762 0.039 0.000 1.401 290 H HN 0.391 nan 8.280 nan 0.000 0.524 291 L N 0.669 121.923 121.223 0.051 0.000 2.083 291 L HA -0.156 4.185 4.340 0.002 0.000 0.209 291 L C 2.663 179.511 176.870 -0.037 0.000 1.083 291 L CA 1.255 56.102 54.840 0.013 0.000 0.752 291 L CB -0.281 41.790 42.059 0.020 0.000 0.899 291 L HN 0.290 nan 8.230 nan 0.000 0.433 292 E N 0.323 120.474 120.200 -0.081 0.000 2.077 292 E HA -0.238 4.113 4.350 0.002 0.000 0.193 292 E C 1.860 178.382 176.600 -0.130 0.000 0.989 292 E CA 1.330 57.668 56.400 -0.103 0.000 0.800 292 E CB 0.090 29.715 29.700 -0.126 0.000 0.746 292 E HN 0.455 nan 8.360 nan 0.000 0.452 293 N N 0.667 119.246 118.700 -0.201 0.000 2.244 293 N HA -0.175 4.566 4.740 0.002 0.000 0.183 293 N C 1.719 177.181 175.510 -0.079 0.000 1.016 293 N CA 1.260 54.208 53.050 -0.169 0.000 0.866 293 N CB -0.256 38.095 38.487 -0.226 0.000 0.980 293 N HN 0.261 nan 8.380 nan 0.000 0.430 294 E N 0.981 121.150 120.200 -0.051 0.000 2.072 294 E HA -0.034 4.317 4.350 0.002 0.000 0.191 294 E C 1.876 178.461 176.600 -0.026 0.000 0.985 294 E CA 0.557 56.942 56.400 -0.025 0.000 0.801 294 E CB -0.246 29.449 29.700 -0.008 0.000 0.750 294 E HN -0.014 nan 8.360 nan 0.000 0.452 295 V N 0.865 120.761 119.914 -0.031 0.000 2.332 295 V HA -0.297 3.823 4.120 0.002 0.000 0.248 295 V C 2.362 178.440 176.094 -0.027 0.000 1.055 295 V CA 1.962 64.247 62.300 -0.026 0.000 1.038 295 V CB -0.943 30.864 31.823 -0.026 0.000 0.651 295 V HN 0.474 nan 8.190 nan 0.000 0.450 296 A N -0.264 122.534 122.820 -0.037 0.000 1.902 296 A HA -0.246 4.075 4.320 0.002 0.000 0.217 296 A C 2.408 179.977 177.584 -0.026 0.000 1.181 296 A CA 1.980 53.997 52.037 -0.033 0.000 0.623 296 A CB -0.563 18.410 19.000 -0.044 0.000 0.818 296 A HN 0.495 nan 8.150 nan 0.000 0.443 297 R N -0.200 120.284 120.500 -0.027 0.000 2.073 297 R HA -0.077 4.264 4.340 0.002 0.000 0.234 297 R C 1.976 178.267 176.300 -0.014 0.000 1.134 297 R CA 1.603 57.692 56.100 -0.019 0.000 0.952 297 R CB -0.448 29.842 30.300 -0.017 0.000 0.850 297 R HN 0.520 nan 8.270 nan 0.000 0.433 298 L N 0.770 121.985 121.223 -0.014 0.000 2.079 298 L HA -0.195 4.146 4.340 0.002 0.000 0.210 298 L C 2.317 179.181 176.870 -0.010 0.000 1.081 298 L CA 1.605 56.439 54.840 -0.011 0.000 0.752 298 L CB -0.359 41.693 42.059 -0.010 0.000 0.896 298 L HN 0.209 nan 8.230 nan 0.000 0.433 299 K N -0.296 120.097 120.400 -0.012 0.000 2.362 299 K HA -0.097 4.224 4.320 0.002 0.000 0.200 299 K C 1.704 178.298 176.600 -0.009 0.000 1.046 299 K CA 0.579 56.860 56.287 -0.010 0.000 0.952 299 K CB 0.088 32.581 32.500 -0.012 0.000 0.753 299 K HN 0.118 nan 8.250 nan 0.000 0.466 300 K N 0.611 121.005 120.400 -0.009 0.000 2.426 300 K HA 0.132 4.452 4.320 0.002 0.000 0.193 300 K C 0.935 177.532 176.600 -0.006 0.000 1.028 300 K CA 0.257 56.540 56.287 -0.008 0.000 1.047 300 K CB 0.023 32.518 32.500 -0.008 0.000 0.821 300 K HN 0.124 nan 8.250 nan 0.000 0.513 301 L N 0.000 121.219 121.223 -0.006 0.000 2.949 301 L HA 0.000 4.341 4.340 0.002 0.000 0.249 301 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 301 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502