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_A 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 0.000 176.300 176.300 0.001 0.000 2.045 153 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 153 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 154 K N 0.628 121.030 120.400 0.002 0.000 2.284 154 K HA 0.265 4.582 4.320 -0.005 0.000 0.198 154 K C 2.197 178.801 176.600 0.006 0.000 1.048 154 K CA 1.063 57.352 56.287 0.003 0.000 0.987 154 K CB 0.762 33.264 32.500 0.003 0.000 0.800 154 K HN 0.383 nan 8.250 nan 0.000 0.486 155 V N 1.144 121.061 119.914 0.005 0.000 2.453 155 V HA -0.149 3.968 4.120 -0.005 0.000 0.247 155 V C 2.327 178.426 176.094 0.008 0.000 1.048 155 V CA 1.712 64.016 62.300 0.007 0.000 1.049 155 V CB -0.210 31.616 31.823 0.005 0.000 0.672 155 V HN 0.394 nan 8.190 nan 0.000 0.457 156 E N 0.320 120.523 120.200 0.004 0.000 2.106 156 E HA -0.278 4.069 4.350 -0.005 0.000 0.192 156 E C 2.238 178.843 176.600 0.009 0.000 0.984 156 E CA 1.508 57.909 56.400 0.003 0.000 0.806 156 E CB -0.065 29.634 29.700 -0.002 0.000 0.750 156 E HN 0.729 nan 8.360 nan 0.000 0.458 157 E N 0.288 120.494 120.200 0.009 0.000 2.106 157 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 157 E C 2.184 178.797 176.600 0.021 0.000 0.984 157 E CA 0.748 57.154 56.400 0.011 0.000 0.806 157 E CB -0.026 29.677 29.700 0.005 0.000 0.750 157 E HN 0.337 nan 8.360 nan 0.000 0.458 158 L N 0.556 121.792 121.223 0.022 0.000 2.056 158 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 158 L C 2.596 179.494 176.870 0.047 0.000 1.078 158 L CA 0.651 55.509 54.840 0.030 0.000 0.749 158 L CB -0.273 41.800 42.059 0.024 0.000 0.901 158 L HN 0.250 nan 8.230 nan 0.000 0.433 159 L N -1.017 120.231 121.223 0.042 0.000 2.079 159 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 159 L C 2.665 179.591 176.870 0.093 0.000 1.081 159 L CA 1.107 55.980 54.840 0.054 0.000 0.752 159 L CB -0.419 41.654 42.059 0.024 0.000 0.896 159 L HN 0.196 nan 8.230 nan 0.000 0.433 160 S N -0.565 115.183 115.700 0.080 0.000 2.357 160 S HA -0.134 4.333 4.470 -0.005 0.000 0.221 160 S C 1.942 176.642 174.600 0.167 0.000 1.031 160 S CA 1.024 59.297 58.200 0.122 0.000 0.982 160 S CB -0.025 63.216 63.200 0.068 0.000 0.853 160 S HN 0.328 nan 8.310 nan 0.000 0.458 161 K N 1.442 121.903 120.400 0.101 0.000 2.026 161 K HA -0.035 4.282 4.320 -0.005 0.000 0.208 161 K C 1.960 178.639 176.600 0.132 0.000 1.048 161 K CA 1.265 57.609 56.287 0.095 0.000 0.929 161 K CB -0.289 32.238 32.500 0.045 0.000 0.713 161 K HN 0.360 nan 8.250 nan 0.000 0.439 162 N N -0.032 118.736 118.700 0.113 0.000 2.018 162 N HA -0.245 4.492 4.740 -0.005 0.000 0.196 162 N C 1.894 177.475 175.510 0.119 0.000 1.043 162 N CA 1.476 54.586 53.050 0.100 0.000 0.856 162 N CB -0.275 38.266 38.487 0.090 0.000 1.042 162 N HN 0.160 nan 8.380 nan 0.000 0.423 163 Y N 1.489 121.820 120.300 0.052 0.000 2.114 163 Y HA -0.326 4.225 4.550 0.001 0.000 0.282 163 Y C 2.596 178.528 175.900 0.054 0.000 1.165 163 Y CA 2.224 60.351 58.100 0.044 0.000 1.148 163 Y CB -0.858 37.628 38.460 0.044 0.000 0.972 163 Y HN 0.222 nan 8.280 nan 0.000 0.504 164 H N -0.436 118.608 119.070 -0.044 0.000 2.319 164 H HA -0.181 4.371 4.556 -0.006 0.000 0.299 164 H C 2.122 177.364 175.328 -0.143 0.000 1.092 164 H CA 2.511 58.489 56.048 -0.116 0.000 1.302 164 H CB -0.486 29.281 29.762 0.008 0.000 1.373 164 H HN 0.421 nan 8.280 nan 0.000 0.497 165 L N 0.282 121.509 121.223 0.007 0.000 2.017 165 L HA -0.167 4.171 4.340 -0.005 0.000 0.208 165 L C 2.546 179.337 176.870 -0.132 0.000 1.073 165 L CA 1.714 56.532 54.840 -0.036 0.000 0.745 165 L CB -0.447 41.634 42.059 0.037 0.000 0.894 165 L HN 0.473 nan 8.230 nan 0.000 0.432 166 E N -0.025 120.092 120.200 -0.138 0.000 2.130 166 E HA -0.237 4.110 4.350 -0.005 0.000 0.196 166 E C 1.864 178.332 176.600 -0.220 0.000 0.998 166 E CA 1.273 57.583 56.400 -0.150 0.000 0.806 166 E CB -0.211 29.413 29.700 -0.127 0.000 0.738 166 E HN 0.492 nan 8.360 nan 0.000 0.459 167 N N 0.850 119.335 118.700 -0.357 0.000 2.171 167 N HA -0.147 4.590 4.740 -0.005 0.000 0.184 167 N C 1.689 177.037 175.510 -0.271 0.000 1.021 167 N CA 0.798 53.640 53.050 -0.346 0.000 0.854 167 N CB -0.197 38.012 38.487 -0.464 0.000 0.994 167 N HN 0.274 nan 8.380 nan 0.000 0.426 168 E N 0.534 120.546 120.200 -0.314 0.000 2.110 168 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 168 E C 1.691 178.211 176.600 -0.133 0.000 0.988 168 E CA 0.783 57.045 56.400 -0.228 0.000 0.804 168 E CB 0.157 29.727 29.700 -0.216 0.000 0.745 168 E HN -0.002 nan 8.360 nan 0.000 0.458 169 V N 1.185 121.028 119.914 -0.118 0.000 2.295 169 V HA -0.300 3.817 4.120 -0.005 0.000 0.246 169 V C 2.443 178.492 176.094 -0.074 0.000 1.049 169 V CA 1.856 64.109 62.300 -0.078 0.000 1.024 169 V CB -0.861 30.923 31.823 -0.065 0.000 0.648 169 V HN 0.471 nan 8.190 nan 0.000 0.447 170 A N -0.077 122.689 122.820 -0.091 0.000 1.859 170 A HA -0.293 4.024 4.320 -0.005 0.000 0.217 170 A C 2.361 179.906 177.584 -0.066 0.000 1.198 170 A CA 2.277 54.269 52.037 -0.075 0.000 0.629 170 A CB -0.635 18.312 19.000 -0.088 0.000 0.830 170 A HN 0.498 nan 8.150 nan 0.000 0.446 171 R N -0.784 119.668 120.500 -0.081 0.000 2.105 171 R HA -0.075 4.262 4.340 -0.005 0.000 0.239 171 R C 2.140 178.410 176.300 -0.049 0.000 1.135 171 R CA 1.430 57.492 56.100 -0.064 0.000 0.967 171 R CB -0.529 29.726 30.300 -0.075 0.000 0.861 171 R HN 0.547 nan 8.270 nan 0.000 0.442 172 L N 0.711 121.903 121.223 -0.052 0.000 2.046 172 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 172 L C 2.228 179.079 176.870 -0.030 0.000 1.077 172 L CA 1.531 56.348 54.840 -0.038 0.000 0.747 172 L CB -0.316 41.721 42.059 -0.037 0.000 0.896 172 L HN 0.174 nan 8.230 nan 0.000 0.432 173 K N -0.230 120.151 120.400 -0.033 0.000 2.211 173 K HA -0.207 4.110 4.320 -0.005 0.000 0.203 173 K C 2.076 178.662 176.600 -0.023 0.000 1.050 173 K CA 0.871 57.143 56.287 -0.026 0.000 0.945 173 K CB 0.003 32.486 32.500 -0.027 0.000 0.732 173 K HN -0.018 nan 8.250 nan 0.000 0.451 174 K N 1.417 121.801 120.400 -0.026 0.000 2.155 174 K HA -0.006 4.311 4.320 -0.005 0.000 0.203 174 K C 1.661 178.250 176.600 -0.018 0.000 1.052 174 K CA 1.006 57.280 56.287 -0.022 0.000 0.948 174 K CB -0.022 32.463 32.500 -0.025 0.000 0.728 174 K HN 0.043 nan 8.250 nan 0.000 0.448 175 L N -0.150 121.061 121.223 -0.019 0.000 2.049 175 L HA -0.035 4.302 4.340 -0.005 0.000 0.203 175 L C 2.135 178.997 176.870 -0.013 0.000 1.074 175 L CA 0.549 55.380 54.840 -0.016 0.000 0.749 175 L CB -0.566 41.484 42.059 -0.016 0.000 0.907 175 L HN 0.155 nan 8.230 nan 0.000 0.439 176 L N 0.330 121.545 121.223 -0.014 0.000 2.263 176 L HA -0.223 4.115 4.340 -0.005 0.000 0.216 176 L C 2.215 179.079 176.870 -0.011 0.000 1.111 176 L CA 1.655 56.488 54.840 -0.012 0.000 0.773 176 L CB -0.484 41.567 42.059 -0.013 0.000 0.906 176 L HN 0.312 nan 8.230 nan 0.000 0.439 177 E N -0.502 119.691 120.200 -0.012 0.000 2.012 177 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 177 E C 2.208 178.802 176.600 -0.009 0.000 0.977 177 E CA 0.568 56.962 56.400 -0.010 0.000 0.832 177 E CB -0.211 29.483 29.700 -0.011 0.000 0.790 177 E HN 0.391 nan 8.360 nan 0.000 0.466 178 R N 0.275 120.769 120.500 -0.009 0.000 2.226 178 R HA -0.199 4.138 4.340 -0.005 0.000 0.246 178 R C 2.147 178.442 176.300 -0.007 0.000 1.161 178 R CA 0.957 57.053 56.100 -0.008 0.000 0.997 178 R CB -0.307 29.988 30.300 -0.008 0.000 0.870 178 R HN 0.232 nan 8.270 nan 0.000 0.465 179 A N 1.059 123.874 122.820 -0.008 0.000 1.831 179 A HA -0.163 4.154 4.320 -0.005 0.000 0.213 179 A C 1.967 179.548 177.584 -0.006 0.000 1.223 179 A CA 0.996 53.029 52.037 -0.007 0.000 0.604 179 A CB -0.513 18.483 19.000 -0.007 0.000 0.878 179 A HN 0.323 nan 8.150 nan 0.000 0.450 180 E N -0.220 119.976 120.200 -0.006 0.000 2.273 180 E HA -0.262 4.085 4.350 -0.005 0.000 0.198 180 E C 1.851 178.448 176.600 -0.005 0.000 1.002 180 E CA 1.426 57.822 56.400 -0.006 0.000 0.828 180 E CB -0.052 29.644 29.700 -0.006 0.000 0.747 180 E HN 0.768 nan 8.360 nan 0.000 0.491 181 E N 0.487 120.684 120.200 -0.006 0.000 2.021 181 E HA -0.225 4.122 4.350 -0.005 0.000 0.189 181 E C 2.277 178.875 176.600 -0.004 0.000 0.980 181 E CA 1.108 57.505 56.400 -0.005 0.000 0.803 181 E CB -0.127 29.570 29.700 -0.005 0.000 0.766 181 E HN 0.272 nan 8.360 nan 0.000 0.449 182 R N 0.849 121.346 120.500 -0.005 0.000 2.105 182 R HA -0.104 4.233 4.340 -0.005 0.000 0.239 182 R C 2.133 178.430 176.300 -0.004 0.000 1.135 182 R CA 1.412 57.509 56.100 -0.004 0.000 0.967 182 R CB -0.610 29.688 30.300 -0.004 0.000 0.861 182 R HN 0.161 nan 8.270 nan 0.000 0.442 183 A N 2.766 125.584 122.820 -0.004 0.000 1.836 183 A HA -0.272 4.045 4.320 -0.005 0.000 0.215 183 A C 2.093 179.675 177.584 -0.003 0.000 1.214 183 A CA 1.831 53.865 52.037 -0.004 0.000 0.636 183 A CB -0.946 18.052 19.000 -0.004 0.000 0.847 183 A HN 0.713 nan 8.150 nan 0.000 0.451 184 E N 0.117 120.315 120.200 -0.004 0.000 2.393 184 E HA -0.185 4.162 4.350 -0.005 0.000 0.201 184 E C 1.839 178.437 176.600 -0.003 0.000 1.025 184 E CA 1.112 57.510 56.400 -0.003 0.000 0.856 184 E CB -0.544 29.154 29.700 -0.003 0.000 0.771 184 E HN 0.658 nan 8.360 nan 0.000 0.526 185 L N 1.760 122.981 121.223 -0.003 0.000 2.004 185 L HA -0.150 4.187 4.340 -0.005 0.000 0.205 185 L C 2.610 179.478 176.870 -0.003 0.000 1.089 185 L CA 1.759 56.597 54.840 -0.003 0.000 0.756 185 L CB -0.425 41.632 42.059 -0.003 0.000 0.900 185 L HN 0.242 nan 8.230 nan 0.000 0.440 186 S N -1.366 114.332 115.700 -0.003 0.000 2.493 186 S HA -0.262 4.205 4.470 -0.005 0.000 0.243 186 S C 1.701 176.299 174.600 -0.003 0.000 0.991 186 S CA 1.431 59.629 58.200 -0.003 0.000 0.957 186 S CB -0.577 62.621 63.200 -0.003 0.000 0.756 186 S HN 0.623 nan 8.310 nan 0.000 0.521 187 E N 1.319 121.518 120.200 -0.003 0.000 2.152 187 E HA 0.003 4.350 4.350 -0.005 0.000 0.192 187 E C 2.020 178.619 176.600 -0.003 0.000 0.983 187 E CA 0.913 57.311 56.400 -0.003 0.000 0.818 187 E CB -0.630 29.068 29.700 -0.003 0.000 0.758 187 E HN 0.678 nan 8.360 nan 0.000 0.467 188 G N 0.596 109.394 108.800 -0.003 0.000 2.453 188 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.215 188 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.215 188 G C 1.560 176.458 174.900 -0.002 0.000 1.147 188 G CA -0.079 45.019 45.100 -0.003 0.000 0.802 188 G HN 0.002 nan 8.290 nan 0.000 0.535 189 K N 0.329 120.727 120.400 -0.002 0.000 2.362 189 K HA -0.094 4.223 4.320 -0.005 0.000 0.202 189 K C 2.259 178.857 176.600 -0.002 0.000 1.045 189 K CA 0.634 56.919 56.287 -0.002 0.000 0.936 189 K CB -0.589 31.910 32.500 -0.002 0.000 0.747 189 K HN 0.391 nan 8.250 nan 0.000 0.467 190 C N -0.048 119.251 119.300 -0.002 0.000 2.544 190 C HA 0.125 4.582 4.460 -0.005 0.000 0.280 190 C C 2.688 177.677 174.990 -0.003 0.000 1.295 190 C CA 0.910 59.927 59.018 -0.003 0.000 1.702 190 C CB -0.821 26.918 27.740 -0.003 0.000 2.090 190 C HN 0.519 nan 8.230 nan 0.000 0.493 191 A N -0.043 122.775 122.820 -0.003 0.000 2.084 191 A HA -0.247 4.070 4.320 -0.005 0.000 0.221 191 A C 2.133 179.715 177.584 -0.003 0.000 1.161 191 A CA 2.192 54.227 52.037 -0.003 0.000 0.653 191 A CB -0.755 18.244 19.000 -0.003 0.000 0.802 191 A HN 0.860 nan 8.150 nan 0.000 0.457 192 E N -0.248 119.951 120.200 -0.003 0.000 2.030 192 E HA -0.051 4.296 4.350 -0.005 0.000 0.189 192 E C 1.967 178.566 176.600 -0.003 0.000 0.974 192 E CA 0.576 56.974 56.400 -0.003 0.000 0.807 192 E CB -0.205 29.494 29.700 -0.002 0.000 0.771 192 E HN 0.572 nan 8.360 nan 0.000 0.451 193 L N 1.065 122.286 121.223 -0.003 0.000 2.012 193 L HA -0.177 4.161 4.340 -0.005 0.000 0.210 193 L C 2.737 179.605 176.870 -0.003 0.000 1.073 193 L CA 1.686 56.525 54.840 -0.003 0.000 0.748 193 L CB -0.539 41.519 42.059 -0.002 0.000 0.891 193 L HN 0.321 nan 8.230 nan 0.000 0.431 194 E N 0.089 120.288 120.200 -0.003 0.000 2.401 194 E HA -0.271 4.076 4.350 -0.005 0.000 0.199 194 E C 1.889 178.487 176.600 -0.004 0.000 1.023 194 E CA 0.897 57.295 56.400 -0.003 0.000 0.859 194 E CB 0.238 29.936 29.700 -0.003 0.000 0.780 194 E HN 0.352 nan 8.360 nan 0.000 0.523 195 E N 0.344 120.542 120.200 -0.003 0.000 2.086 195 E HA -0.112 4.236 4.350 -0.005 0.000 0.190 195 E C 2.057 178.655 176.600 -0.004 0.000 0.975 195 E CA 1.688 58.086 56.400 -0.004 0.000 0.813 195 E CB -0.144 29.554 29.700 -0.003 0.000 0.768 195 E HN 0.357 nan 8.360 nan 0.000 0.457 196 E N 0.897 121.094 120.200 -0.004 0.000 2.153 196 E HA -0.108 4.239 4.350 -0.005 0.000 0.194 196 E C 1.851 178.448 176.600 -0.004 0.000 0.988 196 E CA 1.240 57.637 56.400 -0.004 0.000 0.811 196 E CB -0.761 28.937 29.700 -0.003 0.000 0.746 196 E HN 0.190 nan 8.360 nan 0.000 0.466 197 L N -0.180 121.041 121.223 -0.004 0.000 2.551 197 L HA 0.023 4.360 4.340 -0.005 0.000 0.228 197 L C 2.357 179.224 176.870 -0.005 0.000 1.153 197 L CA 1.732 56.570 54.840 -0.004 0.000 0.851 197 L CB -0.355 41.702 42.059 -0.004 0.000 0.959 197 L HN 0.424 nan 8.230 nan 0.000 0.451 198 K N -0.936 119.461 120.400 -0.005 0.000 2.276 198 K HA -0.031 4.286 4.320 -0.005 0.000 0.198 198 K C 1.808 178.404 176.600 -0.007 0.000 1.052 198 K CA 0.748 57.032 56.287 -0.006 0.000 0.984 198 K CB 0.440 32.937 32.500 -0.005 0.000 0.836 198 K HN 0.072 nan 8.250 nan 0.000 0.490 199 T N 0.951 115.501 114.554 -0.006 0.000 2.735 199 T HA -0.065 4.282 4.350 -0.005 0.000 0.256 199 T C 1.831 176.527 174.700 -0.007 0.000 1.042 199 T CA 1.301 63.397 62.100 -0.007 0.000 1.147 199 T CB -0.141 68.724 68.868 -0.006 0.000 0.865 199 T HN -0.053 nan 8.240 nan 0.000 0.421 200 V N 1.889 121.799 119.914 -0.007 0.000 2.469 200 V HA -0.189 3.928 4.120 -0.005 0.000 0.251 200 V C 2.675 178.764 176.094 -0.008 0.000 1.064 200 V CA 1.916 64.212 62.300 -0.007 0.000 1.066 200 V CB -1.112 30.707 31.823 -0.006 0.000 0.667 200 V HN 0.545 nan 8.190 nan 0.000 0.461 201 T N -0.177 114.372 114.554 -0.008 0.000 2.985 201 T HA -0.070 4.277 4.350 -0.005 0.000 0.266 201 T C 2.044 176.738 174.700 -0.011 0.000 1.076 201 T CA 1.348 63.443 62.100 -0.009 0.000 1.135 201 T CB -0.541 68.322 68.868 -0.008 0.000 0.890 201 T HN 0.804 nan 8.240 nan 0.000 0.480 202 N N 1.572 120.265 118.700 -0.011 0.000 2.135 202 N HA -0.105 4.632 4.740 -0.005 0.000 0.186 202 N C 1.979 177.479 175.510 -0.015 0.000 1.027 202 N CA 1.655 54.697 53.050 -0.013 0.000 0.849 202 N CB -1.590 36.890 38.487 -0.011 0.000 1.002 202 N HN 0.656 nan 8.380 nan 0.000 0.425 203 N N 0.277 118.969 118.700 -0.014 0.000 2.550 203 N HA 0.151 4.888 4.740 -0.005 0.000 0.186 203 N C 1.672 177.171 175.510 -0.019 0.000 1.110 203 N CA 1.056 54.096 53.050 -0.016 0.000 0.912 203 N CB -0.231 38.248 38.487 -0.013 0.000 0.968 203 N HN 0.477 nan 8.380 nan 0.000 0.448 204 L N -0.064 121.148 121.223 -0.017 0.000 2.185 204 L HA 0.134 4.471 4.340 -0.005 0.000 0.198 204 L C 2.805 179.662 176.870 -0.022 0.000 1.079 204 L CA 2.260 57.089 54.840 -0.018 0.000 0.780 204 L CB -1.238 40.813 42.059 -0.013 0.000 0.955 204 L HN 0.436 nan 8.230 nan 0.000 0.462 205 K N -0.024 120.363 120.400 -0.021 0.000 2.286 205 K HA -0.169 4.148 4.320 -0.005 0.000 0.203 205 K C 2.145 178.727 176.600 -0.031 0.000 1.045 205 K CA 1.646 57.919 56.287 -0.023 0.000 0.935 205 K CB -1.230 31.258 32.500 -0.020 0.000 0.737 205 K HN 0.576 nan 8.250 nan 0.000 0.460 206 S N 0.056 115.737 115.700 -0.033 0.000 2.326 206 S HA -0.060 4.407 4.470 -0.005 0.000 0.211 206 S C 1.956 176.521 174.600 -0.058 0.000 1.031 206 S CA 1.052 59.227 58.200 -0.043 0.000 0.985 206 S CB -0.431 62.746 63.200 -0.038 0.000 0.961 206 S HN 0.569 nan 8.310 nan 0.000 0.436 207 L N 1.777 122.968 121.223 -0.054 0.000 2.064 207 L HA -0.237 4.100 4.340 -0.005 0.000 0.216 207 L C 2.793 179.619 176.870 -0.072 0.000 1.077 207 L CA 2.708 57.508 54.840 -0.066 0.000 0.766 207 L CB -1.163 40.871 42.059 -0.042 0.000 0.890 207 L HN 0.690 nan 8.230 nan 0.000 0.435 208 E N -0.105 120.064 120.200 -0.051 0.000 2.049 208 E HA -0.291 4.056 4.350 -0.005 0.000 0.198 208 E C 2.128 178.691 176.600 -0.061 0.000 1.007 208 E CA 1.862 58.235 56.400 -0.045 0.000 0.809 208 E CB -1.303 28.378 29.700 -0.032 0.000 0.749 208 E HN 0.790 nan 8.360 nan 0.000 0.450 209 A N 0.061 122.842 122.820 -0.065 0.000 2.076 209 A HA -0.251 4.066 4.320 -0.005 0.000 0.220 209 A C 2.266 179.781 177.584 -0.115 0.000 1.160 209 A CA 1.892 53.885 52.037 -0.073 0.000 0.653 209 A CB -0.311 18.650 19.000 -0.064 0.000 0.801 209 A HN 0.615 nan 8.150 nan 0.000 0.455 210 Q N -1.177 118.527 119.800 -0.160 0.000 2.036 210 Q HA 0.081 4.419 4.340 -0.005 0.000 0.195 210 Q C 2.439 178.272 176.000 -0.278 0.000 0.971 210 Q CA 0.892 56.514 55.803 -0.302 0.000 0.826 210 Q CB -0.301 28.213 28.738 -0.374 0.000 0.896 210 Q HN 0.622 nan 8.270 nan 0.000 0.449 211 A N 1.229 123.958 122.820 -0.151 0.000 2.131 211 A HA -0.231 4.086 4.320 -0.005 0.000 0.220 211 A C 1.974 179.549 177.584 -0.016 0.000 1.158 211 A CA 1.936 53.948 52.037 -0.042 0.000 0.665 211 A CB -0.778 18.214 19.000 -0.014 0.000 0.795 211 A HN 0.517 nan 8.150 nan 0.000 0.460 212 E N 0.315 120.487 120.200 -0.047 0.000 2.158 212 E HA -0.094 4.253 4.350 -0.005 0.000 0.191 212 E C 1.961 178.551 176.600 -0.017 0.000 0.982 212 E CA 1.390 57.773 56.400 -0.027 0.000 0.823 212 E CB -0.444 29.234 29.700 -0.036 0.000 0.766 212 E HN 0.794 nan 8.360 nan 0.000 0.468 213 K N -1.130 119.248 120.400 -0.036 0.000 2.128 213 K HA 0.148 4.465 4.320 -0.005 0.000 0.202 213 K C 1.882 178.559 176.600 0.129 0.000 1.050 213 K CA 0.721 57.012 56.287 0.006 0.000 0.966 213 K CB -0.013 32.461 32.500 -0.043 0.000 0.759 213 K HN 0.516 nan 8.250 nan 0.000 0.454 214 Y N 0.508 120.772 120.300 -0.060 0.000 2.680 214 Y HA -0.108 4.439 4.550 -0.005 0.000 0.303 214 Y C 2.381 178.234 175.900 -0.078 0.000 1.166 214 Y CA -0.343 57.712 58.100 -0.074 0.000 1.344 214 Y CB 0.335 38.767 38.460 -0.047 0.000 1.002 214 Y HN 0.136 nan 8.280 nan 0.000 0.537 215 S N 0.132 115.883 115.700 0.085 0.000 2.591 215 S HA -0.116 4.351 4.470 -0.005 0.000 0.235 215 S C 1.790 176.385 174.600 -0.010 0.000 1.074 215 S CA 0.202 58.418 58.200 0.026 0.000 0.925 215 S CB -0.013 63.200 63.200 0.022 0.000 0.818 215 S HN 0.604 nan 8.310 nan 0.000 0.535 216 Q N 0.174 119.968 119.800 -0.009 0.000 2.515 216 Q HA 0.082 4.420 4.340 -0.005 0.000 0.212 216 Q C 1.603 177.565 176.000 -0.064 0.000 0.970 216 Q CA 0.909 56.696 55.803 -0.026 0.000 0.941 216 Q CB -0.080 28.648 28.738 -0.016 0.000 0.998 216 Q HN 0.280 nan 8.270 nan 0.000 0.518 217 K N 1.808 122.149 120.400 -0.098 0.000 2.099 217 K HA -0.018 4.299 4.320 -0.005 0.000 0.203 217 K C 1.503 177.873 176.600 -0.383 0.000 1.047 217 K CA 1.308 57.443 56.287 -0.254 0.000 0.963 217 K CB 0.195 32.545 32.500 -0.250 0.000 0.759 217 K HN 0.278 nan 8.250 nan 0.000 0.451 218 E N 0.400 120.457 120.200 -0.237 0.000 2.472 218 E HA -0.125 4.222 4.350 -0.005 0.000 0.200 218 E C 0.509 177.084 176.600 -0.041 0.000 1.046 218 E CA 0.745 57.065 56.400 -0.134 0.000 0.871 218 E CB 0.059 29.733 29.700 -0.044 0.000 0.806 218 E HN 0.343 nan 8.360 nan 0.000 0.533 219 D N 0.262 120.630 120.400 -0.054 0.000 2.348 219 D HA -0.041 4.596 4.640 -0.005 0.000 0.211 219 D C 1.571 177.873 176.300 0.004 0.000 0.998 219 D CA 0.581 54.574 54.000 -0.012 0.000 0.873 219 D CB 0.206 40.998 40.800 -0.013 0.000 0.925 219 D HN 0.073 nan 8.370 nan 0.000 0.524 220 K N -0.420 119.968 120.400 -0.020 0.000 2.202 220 K HA 0.007 4.324 4.320 -0.005 0.000 0.201 220 K C 1.614 178.323 176.600 0.182 0.000 1.051 220 K CA 0.218 56.528 56.287 0.039 0.000 0.977 220 K CB 0.155 32.651 32.500 -0.007 0.000 0.792 220 K HN 0.187 nan 8.250 nan 0.000 0.469 221 Y N 0.455 120.750 120.300 -0.007 0.000 2.373 221 Y HA -0.119 4.428 4.550 -0.005 0.000 0.293 221 Y C 2.008 177.902 175.900 -0.009 0.000 1.129 221 Y CA 0.240 58.332 58.100 -0.012 0.000 1.226 221 Y CB 0.373 38.820 38.460 -0.021 0.000 1.000 221 Y HN 0.209 nan 8.280 nan 0.000 0.549 222 E N 0.904 121.196 120.200 0.153 0.000 2.112 222 E HA -0.160 4.187 4.350 -0.005 0.000 0.190 222 E C 1.864 178.498 176.600 0.058 0.000 0.979 222 E CA 1.337 57.786 56.400 0.082 0.000 0.814 222 E CB 0.041 29.774 29.700 0.055 0.000 0.762 222 E HN 0.663 nan 8.360 nan 0.000 0.460 223 E N -0.354 119.882 120.200 0.059 0.000 2.028 223 E HA -0.152 4.195 4.350 -0.005 0.000 0.190 223 E C 2.199 178.823 176.600 0.039 0.000 0.984 223 E CA 1.301 57.726 56.400 0.041 0.000 0.800 223 E CB -0.562 29.160 29.700 0.037 0.000 0.758 223 E HN 0.202 nan 8.360 nan 0.000 0.448 224 E N 2.234 122.467 120.200 0.055 0.000 2.086 224 E HA -0.202 4.145 4.350 -0.005 0.000 0.200 224 E C 2.004 178.613 176.600 0.015 0.000 1.012 224 E CA 1.953 58.375 56.400 0.037 0.000 0.812 224 E CB -1.242 28.487 29.700 0.047 0.000 0.743 224 E HN 0.470 nan 8.360 nan 0.000 0.453 225 I N -0.368 120.211 120.570 0.016 0.000 2.530 225 I HA -0.223 3.944 4.170 -0.005 0.000 0.257 225 I C 2.612 178.732 176.117 0.004 0.000 1.179 225 I CA 1.272 62.572 61.300 0.001 0.000 1.440 225 I CB -0.075 37.926 38.000 0.003 0.000 1.087 225 I HN 0.137 nan 8.210 nan 0.000 0.440 226 K N 0.461 120.868 120.400 0.012 0.000 2.078 226 K HA 0.026 4.343 4.320 -0.005 0.000 0.203 226 K C 2.020 178.623 176.600 0.006 0.000 1.043 226 K CA 0.766 57.058 56.287 0.009 0.000 0.960 226 K CB -0.547 31.960 32.500 0.012 0.000 0.761 226 K HN 0.108 nan 8.250 nan 0.000 0.448 227 V N 1.784 121.703 119.914 0.008 0.000 2.828 227 V HA -0.173 3.944 4.120 -0.005 0.000 0.260 227 V C 1.931 178.026 176.094 0.002 0.000 1.101 227 V CA 1.270 63.573 62.300 0.006 0.000 1.123 227 V CB -0.147 31.682 31.823 0.009 0.000 0.704 227 V HN 0.191 nan 8.190 nan 0.000 0.493 228 L N -1.387 119.835 121.223 -0.000 0.000 2.200 228 L HA 0.029 4.366 4.340 -0.005 0.000 0.200 228 L C 2.546 179.413 176.870 -0.004 0.000 1.072 228 L CA 1.195 56.032 54.840 -0.004 0.000 0.787 228 L CB -0.584 41.469 42.059 -0.010 0.000 0.957 228 L HN 0.169 nan 8.230 nan 0.000 0.459 229 S N -0.096 115.602 115.700 -0.004 0.000 2.462 229 S HA -0.180 4.287 4.470 -0.005 0.000 0.243 229 S C 1.322 175.920 174.600 -0.002 0.000 1.003 229 S CA 1.139 59.337 58.200 -0.003 0.000 0.970 229 S CB -0.263 62.936 63.200 -0.002 0.000 0.762 229 S HN 0.394 nan 8.310 nan 0.000 0.510 230 D N 1.063 121.463 120.400 -0.001 0.000 2.146 230 D HA 0.026 4.663 4.640 -0.005 0.000 0.209 230 D C 1.895 178.194 176.300 -0.002 0.000 0.973 230 D CA 0.794 54.793 54.000 -0.002 0.000 0.860 230 D CB -0.175 40.624 40.800 -0.001 0.000 1.015 230 D HN 0.302 nan 8.370 nan 0.000 0.465 231 K N 0.585 120.983 120.400 -0.002 0.000 2.160 231 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 231 K C 2.042 178.641 176.600 -0.001 0.000 1.047 231 K CA 0.526 56.812 56.287 -0.002 0.000 0.930 231 K CB -0.104 32.395 32.500 -0.002 0.000 0.720 231 K HN 0.032 nan 8.250 nan 0.000 0.450 232 L N 1.793 123.015 121.223 -0.002 0.000 1.973 232 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 232 L C 1.799 178.670 176.870 0.002 0.000 1.073 232 L CA 1.934 56.773 54.840 -0.001 0.000 0.746 232 L CB -0.499 41.558 42.059 -0.002 0.000 0.891 232 L HN -0.145 nan 8.230 nan 0.000 0.433 233 K N 0.375 120.775 120.400 0.001 0.000 2.059 233 K HA -0.201 4.116 4.320 -0.005 0.000 0.212 233 K C 2.061 178.663 176.600 0.003 0.000 1.050 233 K CA 1.916 58.204 56.287 0.002 0.000 0.927 233 K CB -0.482 32.019 32.500 0.001 0.000 0.714 233 K HN 0.497 nan 8.250 nan 0.000 0.447 234 E N -0.347 119.853 120.200 -0.001 0.000 2.058 234 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 234 E C 2.013 178.614 176.600 0.003 0.000 0.997 234 E CA 1.217 57.614 56.400 -0.004 0.000 0.801 234 E CB -0.185 29.510 29.700 -0.008 0.000 0.746 234 E HN 0.368 nan 8.360 nan 0.000 0.450 235 A N 1.561 124.384 122.820 0.005 0.000 1.877 235 A HA -0.244 4.073 4.320 -0.005 0.000 0.216 235 A C 1.909 179.505 177.584 0.020 0.000 1.186 235 A CA 1.581 53.625 52.037 0.011 0.000 0.620 235 A CB -0.502 18.503 19.000 0.008 0.000 0.822 235 A HN 0.194 nan 8.150 nan 0.000 0.443 236 E N -0.551 119.659 120.200 0.017 0.000 2.204 236 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 236 E C 2.146 178.766 176.600 0.035 0.000 0.990 236 E CA 1.525 57.939 56.400 0.022 0.000 0.821 236 E CB -0.326 29.384 29.700 0.016 0.000 0.750 236 E HN 0.895 nan 8.360 nan 0.000 0.477 237 T N -0.840 113.733 114.554 0.032 0.000 2.851 237 T HA -0.091 4.256 4.350 -0.005 0.000 0.262 237 T C 1.950 176.699 174.700 0.080 0.000 1.043 237 T CA 0.627 62.755 62.100 0.046 0.000 1.140 237 T CB -0.073 68.806 68.868 0.019 0.000 0.872 237 T HN 0.019 nan 8.240 nan 0.000 0.446 238 R N 1.424 121.959 120.500 0.059 0.000 2.097 238 R HA -0.063 4.274 4.340 -0.005 0.000 0.236 238 R C 2.769 179.156 176.300 0.145 0.000 1.135 238 R CA 1.729 57.882 56.100 0.089 0.000 0.934 238 R CB -0.910 29.418 30.300 0.047 0.000 0.846 238 R HN 0.483 nan 8.270 nan 0.000 0.431 239 A N 0.789 123.661 122.820 0.088 0.000 1.865 239 A HA -0.235 4.083 4.320 -0.005 0.000 0.217 239 A C 1.989 179.618 177.584 0.074 0.000 1.191 239 A CA 1.957 54.036 52.037 0.069 0.000 0.623 239 A CB -0.724 18.299 19.000 0.039 0.000 0.826 239 A HN 0.479 nan 8.150 nan 0.000 0.444 240 E N -1.140 119.106 120.200 0.077 0.000 2.114 240 E HA -0.217 4.130 4.350 -0.005 0.000 0.199 240 E C 1.616 178.270 176.600 0.090 0.000 1.008 240 E CA 1.693 58.134 56.400 0.069 0.000 0.810 240 E CB -0.399 29.344 29.700 0.072 0.000 0.739 240 E HN 0.692 nan 8.360 nan 0.000 0.456 241 F N 0.345 120.293 119.950 -0.002 0.000 2.060 241 F HA -0.178 4.346 4.527 -0.005 0.000 0.295 241 F C 2.157 177.956 175.800 -0.002 0.000 1.120 241 F CA 1.611 59.609 58.000 -0.002 0.000 1.205 241 F CB -0.540 38.458 39.000 -0.002 0.000 0.986 241 F HN 0.051 nan 8.300 nan 0.000 0.470 242 A N 0.264 123.079 122.820 -0.009 0.000 1.917 242 A HA -0.264 4.053 4.320 -0.005 0.000 0.219 242 A C 2.064 179.559 177.584 -0.147 0.000 1.182 242 A CA 2.163 54.136 52.037 -0.107 0.000 0.633 242 A CB -1.046 17.982 19.000 0.047 0.000 0.819 242 A HN 0.639 nan 8.150 nan 0.000 0.448 243 E N -1.037 119.113 120.200 -0.083 0.000 2.077 243 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 243 E C 2.259 178.793 176.600 -0.110 0.000 0.989 243 E CA 1.233 57.590 56.400 -0.073 0.000 0.800 243 E CB -0.180 29.499 29.700 -0.035 0.000 0.746 243 E HN 0.645 nan 8.360 nan 0.000 0.452 244 R N 1.026 121.438 120.500 -0.147 0.000 2.091 244 R HA -0.139 4.198 4.340 -0.005 0.000 0.238 244 R C 2.313 178.491 176.300 -0.203 0.000 1.136 244 R CA 1.915 57.919 56.100 -0.160 0.000 0.959 244 R CB -0.176 30.020 30.300 -0.174 0.000 0.856 244 R HN -0.046 nan 8.270 nan 0.000 0.437 245 S N -0.296 115.214 115.700 -0.317 0.000 2.356 245 S HA -0.119 4.348 4.470 -0.005 0.000 0.223 245 S C 1.930 176.437 174.600 -0.154 0.000 1.032 245 S CA 1.284 59.319 58.200 -0.275 0.000 1.005 245 S CB -0.307 62.675 63.200 -0.364 0.000 0.867 245 S HN 0.180 nan 8.310 nan 0.000 0.449 246 V N 1.749 121.585 119.914 -0.129 0.000 2.250 246 V HA -0.272 3.845 4.120 -0.005 0.000 0.250 246 V C 2.571 178.625 176.094 -0.066 0.000 1.060 246 V CA 2.336 64.588 62.300 -0.080 0.000 1.030 246 V CB -1.258 30.527 31.823 -0.062 0.000 0.643 246 V HN 0.532 nan 8.190 nan 0.000 0.445 247 T N -1.008 113.504 114.554 -0.069 0.000 2.652 247 T HA -0.249 4.098 4.350 -0.005 0.000 0.267 247 T C 2.000 176.669 174.700 -0.052 0.000 1.039 247 T CA 1.842 63.910 62.100 -0.053 0.000 1.153 247 T CB -0.255 68.583 68.868 -0.050 0.000 0.863 247 T HN 0.267 nan 8.240 nan 0.000 0.428 248 K N 0.997 121.358 120.400 -0.065 0.000 2.020 248 K HA 0.022 4.339 4.320 -0.005 0.000 0.212 248 K C 2.123 178.695 176.600 -0.046 0.000 1.050 248 K CA 1.203 57.456 56.287 -0.056 0.000 0.929 248 K CB -0.813 31.644 32.500 -0.072 0.000 0.714 248 K HN 0.295 nan 8.250 nan 0.000 0.443 249 L N 0.567 121.758 121.223 -0.053 0.000 2.042 249 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 249 L C 2.187 179.038 176.870 -0.032 0.000 1.076 249 L CA 1.480 56.295 54.840 -0.040 0.000 0.749 249 L CB -0.511 41.523 42.059 -0.043 0.000 0.893 249 L HN 0.313 nan 8.230 nan 0.000 0.432 250 E N 0.145 120.325 120.200 -0.034 0.000 2.118 250 E HA -0.270 4.077 4.350 -0.005 0.000 0.195 250 E C 2.167 178.752 176.600 -0.025 0.000 0.992 250 E CA 1.125 57.508 56.400 -0.028 0.000 0.804 250 E CB -0.101 29.581 29.700 -0.029 0.000 0.741 250 E HN 0.366 nan 8.360 nan 0.000 0.458 251 K N 0.950 121.335 120.400 -0.025 0.000 2.025 251 K HA -0.121 4.196 4.320 -0.005 0.000 0.207 251 K C 2.288 178.878 176.600 -0.017 0.000 1.049 251 K CA 1.370 57.644 56.287 -0.021 0.000 0.933 251 K CB -0.036 32.452 32.500 -0.021 0.000 0.714 251 K HN -0.070 nan 8.250 nan 0.000 0.438 252 S N 1.525 117.214 115.700 -0.018 0.000 2.365 252 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 252 S C 1.985 176.578 174.600 -0.012 0.000 1.039 252 S CA 1.505 59.697 58.200 -0.014 0.000 1.033 252 S CB -0.283 62.908 63.200 -0.016 0.000 0.887 252 S HN 0.301 nan 8.310 nan 0.000 0.447 253 I N 1.614 122.175 120.570 -0.015 0.000 2.118 253 I HA -0.257 3.910 4.170 -0.005 0.000 0.241 253 I C 2.111 178.221 176.117 -0.012 0.000 1.070 253 I CA 1.465 62.757 61.300 -0.013 0.000 1.327 253 I CB -0.523 37.467 38.000 -0.017 0.000 1.034 253 I HN 0.228 nan 8.210 nan 0.000 0.405 254 D N 0.764 121.155 120.400 -0.015 0.000 2.123 254 D HA -0.193 4.444 4.640 -0.005 0.000 0.196 254 D C 1.786 178.082 176.300 -0.006 0.000 0.992 254 D CA 1.303 55.294 54.000 -0.015 0.000 0.833 254 D CB -0.404 40.386 40.800 -0.018 0.000 0.954 254 D HN 0.296 nan 8.370 nan 0.000 0.455 255 D N -0.002 120.396 120.400 -0.004 0.000 2.144 255 D HA -0.077 4.560 4.640 -0.005 0.000 0.199 255 D C 2.323 178.628 176.300 0.009 0.000 0.984 255 D CA 0.318 54.320 54.000 0.003 0.000 0.834 255 D CB -0.236 40.565 40.800 0.001 0.000 0.955 255 D HN 0.223 nan 8.370 nan 0.000 0.465 256 L N 0.714 121.940 121.223 0.005 0.000 2.056 256 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 256 L C 2.270 179.151 176.870 0.018 0.000 1.078 256 L CA 1.058 55.903 54.840 0.009 0.000 0.749 256 L CB -0.223 41.838 42.059 0.003 0.000 0.901 256 L HN 0.009 nan 8.230 nan 0.000 0.433 257 E N -0.172 120.035 120.200 0.012 0.000 2.153 257 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 257 E C 1.598 178.229 176.600 0.052 0.000 0.988 257 E CA 1.098 57.510 56.400 0.019 0.000 0.811 257 E CB -0.045 29.648 29.700 -0.012 0.000 0.746 257 E HN 0.488 nan 8.360 nan 0.000 0.466 258 D N 0.894 121.321 120.400 0.045 0.000 2.084 258 D HA -0.157 4.480 4.640 -0.005 0.000 0.196 258 D C 1.803 178.164 176.300 0.101 0.000 0.985 258 D CA 0.933 54.981 54.000 0.081 0.000 0.826 258 D CB -0.211 40.619 40.800 0.051 0.000 0.978 258 D HN 0.177 nan 8.370 nan 0.000 0.456 259 E N -0.077 120.158 120.200 0.059 0.000 2.049 259 E HA -0.196 4.151 4.350 -0.005 0.000 0.198 259 E C 2.075 178.706 176.600 0.052 0.000 1.007 259 E CA 0.621 57.047 56.400 0.044 0.000 0.809 259 E CB -0.103 29.612 29.700 0.025 0.000 0.749 259 E HN 0.022 nan 8.360 nan 0.000 0.450 260 L N 0.101 121.361 121.223 0.060 0.000 1.989 260 L HA -0.223 4.115 4.340 -0.005 0.000 0.211 260 L C 2.107 179.037 176.870 0.100 0.000 1.071 260 L CA 1.954 56.830 54.840 0.060 0.000 0.749 260 L CB -0.911 41.182 42.059 0.057 0.000 0.890 260 L HN 0.289 nan 8.230 nan 0.000 0.431 261 Y N -0.309 119.988 120.300 -0.004 0.000 2.081 261 Y HA -0.362 4.185 4.550 -0.005 0.000 0.280 261 Y C 2.416 178.321 175.900 0.009 0.000 1.163 261 Y CA 2.070 60.171 58.100 0.002 0.000 1.135 261 Y CB -0.247 38.214 38.460 0.001 0.000 0.970 261 Y HN 0.327 nan 8.280 nan 0.000 0.498 262 A N -0.243 122.582 122.820 0.007 0.000 1.908 262 A HA -0.309 4.008 4.320 -0.005 0.000 0.218 262 A C 2.043 179.581 177.584 -0.077 0.000 1.181 262 A CA 1.986 53.978 52.037 -0.076 0.000 0.627 262 A CB -0.960 18.041 19.000 0.000 0.000 0.818 262 A HN 0.606 nan 8.150 nan 0.000 0.445 263 Q N -0.101 119.681 119.800 -0.029 0.000 2.030 263 Q HA -0.170 4.167 4.340 -0.005 0.000 0.204 263 Q C 2.044 178.032 176.000 -0.020 0.000 0.986 263 Q CA 2.283 58.076 55.803 -0.017 0.000 0.843 263 Q CB -0.234 28.496 28.738 -0.014 0.000 0.904 263 Q HN 0.667 nan 8.270 nan 0.000 0.420 264 K N -0.585 119.789 120.400 -0.044 0.000 2.032 264 K HA -0.174 4.143 4.320 -0.005 0.000 0.209 264 K C 1.921 178.505 176.600 -0.026 0.000 1.048 264 K CA 1.237 57.506 56.287 -0.030 0.000 0.927 264 K CB -0.240 32.245 32.500 -0.025 0.000 0.712 264 K HN 0.148 nan 8.250 nan 0.000 0.441 265 L N 1.805 122.930 121.223 -0.164 0.000 2.012 265 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 265 L C 2.254 179.085 176.870 -0.064 0.000 1.073 265 L CA 1.766 56.498 54.840 -0.181 0.000 0.748 265 L CB -0.722 41.142 42.059 -0.326 0.000 0.891 265 L HN 0.125 nan 8.230 nan 0.000 0.431 266 K N -1.847 118.533 120.400 -0.035 0.000 2.113 266 K HA -0.275 4.042 4.320 -0.005 0.000 0.208 266 K C 2.308 178.939 176.600 0.052 0.000 1.047 266 K CA 1.739 58.028 56.287 0.003 0.000 0.928 266 K CB -0.318 32.192 32.500 0.017 0.000 0.716 266 K HN 0.322 nan 8.250 nan 0.000 0.446 267 Y N 0.944 121.212 120.300 -0.054 0.000 2.263 267 Y HA -0.144 4.403 4.550 -0.005 0.000 0.292 267 Y C 2.218 178.096 175.900 -0.037 0.000 1.130 267 Y CA 1.568 59.645 58.100 -0.038 0.000 1.179 267 Y CB 0.158 38.599 38.460 -0.032 0.000 0.998 267 Y HN -0.046 nan 8.280 nan 0.000 0.532 268 K N 0.047 120.485 120.400 0.063 0.000 2.097 268 K HA -0.176 4.141 4.320 -0.005 0.000 0.206 268 K C 2.165 178.721 176.600 -0.073 0.000 1.049 268 K CA 1.004 57.282 56.287 -0.014 0.000 0.933 268 K CB -0.266 32.236 32.500 0.003 0.000 0.717 268 K HN 0.396 nan 8.250 nan 0.000 0.442 269 A N 1.566 124.346 122.820 -0.067 0.000 1.877 269 A HA -0.159 4.158 4.320 -0.005 0.000 0.216 269 A C 2.008 179.533 177.584 -0.099 0.000 1.186 269 A CA 1.173 53.166 52.037 -0.074 0.000 0.620 269 A CB -0.474 18.490 19.000 -0.060 0.000 0.822 269 A HN 0.226 nan 8.150 nan 0.000 0.443 270 I N -0.084 120.408 120.570 -0.129 0.000 2.127 270 I HA -0.223 3.944 4.170 -0.005 0.000 0.241 270 I C 2.817 178.828 176.117 -0.176 0.000 1.075 270 I CA 2.003 63.210 61.300 -0.155 0.000 1.334 270 I CB -1.321 36.555 38.000 -0.207 0.000 1.040 270 I HN 0.433 nan 8.210 nan 0.000 0.405 271 S N 0.422 115.967 115.700 -0.258 0.000 2.368 271 S HA -0.270 4.197 4.470 -0.005 0.000 0.226 271 S C 1.908 176.448 174.600 -0.099 0.000 1.044 271 S CA 2.125 60.201 58.200 -0.207 0.000 1.062 271 S CB -0.197 62.870 63.200 -0.221 0.000 0.931 271 S HN 0.495 nan 8.310 nan 0.000 0.440 272 E N 0.090 120.244 120.200 -0.078 0.000 2.051 272 E HA -0.176 4.171 4.350 -0.005 0.000 0.192 272 E C 2.183 178.770 176.600 -0.021 0.000 0.991 272 E CA 1.365 57.742 56.400 -0.037 0.000 0.799 272 E CB -0.229 29.445 29.700 -0.044 0.000 0.748 272 E HN 0.589 nan 8.360 nan 0.000 0.449 273 E N 1.296 121.463 120.200 -0.055 0.000 2.012 273 E HA -0.208 4.140 4.350 -0.005 0.000 0.197 273 E C 1.998 178.612 176.600 0.024 0.000 1.007 273 E CA 0.939 57.309 56.400 -0.050 0.000 0.816 273 E CB -0.400 29.262 29.700 -0.064 0.000 0.762 273 E HN 0.121 nan 8.360 nan 0.000 0.451 274 L N 1.133 122.349 121.223 -0.011 0.000 2.013 274 L HA -0.243 4.094 4.340 -0.005 0.000 0.212 274 L C 2.028 178.910 176.870 0.018 0.000 1.073 274 L CA 2.737 57.575 54.840 -0.003 0.000 0.753 274 L CB -1.330 40.703 42.059 -0.043 0.000 0.890 274 L HN 0.348 nan 8.230 nan 0.000 0.432 275 D N -0.993 119.413 120.400 0.011 0.000 2.087 275 D HA -0.320 4.317 4.640 -0.005 0.000 0.192 275 D C 2.368 178.696 176.300 0.046 0.000 0.993 275 D CA 1.755 55.765 54.000 0.016 0.000 0.828 275 D CB -0.332 40.473 40.800 0.009 0.000 0.968 275 D HN 0.537 nan 8.370 nan 0.000 0.448 276 H N 0.196 119.248 119.070 -0.030 0.000 2.460 276 H HA -0.088 4.465 4.556 -0.005 0.000 0.297 276 H C 1.616 176.931 175.328 -0.021 0.000 1.103 276 H CA 1.768 57.801 56.048 -0.023 0.000 1.292 276 H CB -0.316 29.432 29.762 -0.023 0.000 1.376 276 H HN 0.250 nan 8.280 nan 0.000 0.531 277 A N 1.334 124.217 122.820 0.105 0.000 1.929 277 A HA 0.002 4.319 4.320 -0.005 0.000 0.216 277 A C 2.933 180.479 177.584 -0.063 0.000 1.176 277 A CA 0.947 53.002 52.037 0.030 0.000 0.628 277 A CB -0.576 18.470 19.000 0.076 0.000 0.816 277 A HN 0.406 nan 8.150 nan 0.000 0.444 278 L N -0.732 120.463 121.223 -0.047 0.000 2.023 278 L HA -0.127 4.211 4.340 -0.005 0.000 0.205 278 L C 1.676 178.502 176.870 -0.073 0.000 1.073 278 L CA 1.396 56.206 54.840 -0.049 0.000 0.745 278 L CB -0.795 41.246 42.059 -0.030 0.000 0.900 278 L HN 0.302 nan 8.230 nan 0.000 0.435 279 N N -0.042 118.606 118.700 -0.086 0.000 2.666 279 N HA -0.162 4.575 4.740 -0.005 0.000 0.194 279 N C 0.998 176.428 175.510 -0.134 0.000 1.220 279 N CA 0.705 53.700 53.050 -0.091 0.000 0.928 279 N CB -0.150 38.292 38.487 -0.075 0.000 0.997 279 N HN 0.362 nan 8.380 nan 0.000 0.447 280 D N -0.742 119.552 120.400 -0.178 0.000 2.431 280 D HA 0.112 4.749 4.640 -0.005 0.000 0.235 280 D C 1.771 178.007 176.300 -0.107 0.000 0.980 280 D CA 0.397 54.280 54.000 -0.196 0.000 0.912 280 D CB 0.311 40.926 40.800 -0.309 0.000 1.056 280 D HN 0.032 nan 8.370 nan 0.000 0.494 281 M N 0.102 119.652 119.600 -0.082 0.000 2.065 281 M HA -0.047 4.430 4.480 -0.005 0.000 0.259 281 M C 0.847 177.121 176.300 -0.043 0.000 1.071 281 M CA 1.139 56.408 55.300 -0.051 0.000 1.109 281 M CB -0.757 31.820 32.600 -0.038 0.000 1.313 281 M HN -0.032 nan 8.290 nan 0.000 0.408 282 T N 0.000 114.527 114.554 -0.044 0.000 3.816 282 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 282 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 282 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658