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 3d7v_1_A DATA FIRST_RESID 172 DATA SEQUENCE DDLYRQSLEI ISRYLREQAT GSKDXXXXXX XGAAGRRALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV DATA SEQUENCE E 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.380 176.300 0.133 0.000 2.045 172 D CA 0.000 54.055 54.000 0.092 0.000 0.868 172 D CB 0.000 40.851 40.800 0.085 0.000 0.688 173 D N 0.797 121.262 120.400 0.108 0.000 2.117 173 D HA -0.121 4.513 4.640 -0.011 0.000 0.197 173 D C 2.044 178.431 176.300 0.144 0.000 0.987 173 D CA 0.560 54.626 54.000 0.110 0.000 0.829 173 D CB 0.317 41.169 40.800 0.086 0.000 0.961 173 D HN 0.375 nan 8.370 nan 0.000 0.460 174 L N -0.263 121.055 121.223 0.158 0.000 2.017 174 L HA -0.176 4.158 4.340 -0.011 0.000 0.208 174 L C 2.205 179.206 176.870 0.219 0.000 1.073 174 L CA 1.581 56.536 54.840 0.192 0.000 0.745 174 L CB -0.852 41.302 42.059 0.159 0.000 0.894 174 L HN 0.079 nan 8.230 nan 0.000 0.432 175 Y N 0.324 120.692 120.300 0.112 0.000 2.145 175 Y HA -0.297 4.246 4.550 -0.012 0.000 0.286 175 Y C 2.942 178.904 175.900 0.103 0.000 1.145 175 Y CA 2.343 60.508 58.100 0.107 0.000 1.148 175 Y CB -0.216 38.288 38.460 0.073 0.000 0.981 175 Y HN 0.231 nan 8.280 nan 0.000 0.507 176 R N 0.324 120.977 120.500 0.255 0.000 2.073 176 R HA -0.244 4.090 4.340 -0.011 0.000 0.234 176 R C 2.483 178.798 176.300 0.026 0.000 1.134 176 R CA 2.003 58.194 56.100 0.150 0.000 0.952 176 R CB -0.523 29.868 30.300 0.152 0.000 0.850 176 R HN 0.549 nan 8.270 nan 0.000 0.433 177 Q N -0.023 119.806 119.800 0.047 0.000 2.084 177 Q HA -0.138 4.195 4.340 -0.011 0.000 0.202 177 Q C 1.867 177.806 176.000 -0.102 0.000 0.978 177 Q CA 2.174 57.969 55.803 -0.013 0.000 0.844 177 Q CB 0.045 28.826 28.738 0.072 0.000 0.898 177 Q HN 0.372 nan 8.270 nan 0.000 0.426 178 S N 0.903 116.649 115.700 0.077 0.000 2.355 178 S HA -0.144 4.319 4.470 -0.011 0.000 0.222 178 S C 1.794 176.343 174.600 -0.084 0.000 1.031 178 S CA 1.052 59.358 58.200 0.178 0.000 0.993 178 S CB -0.353 63.057 63.200 0.351 0.000 0.859 178 S HN 0.377 nan 8.310 nan 0.000 0.453 179 L N 2.053 123.145 121.223 -0.219 0.000 2.083 179 L HA -0.060 4.273 4.340 -0.011 0.000 0.209 179 L C 2.221 179.015 176.870 -0.126 0.000 1.083 179 L CA 1.835 56.548 54.840 -0.212 0.000 0.752 179 L CB -0.643 41.248 42.059 -0.281 0.000 0.899 179 L HN 0.311 nan 8.230 nan 0.000 0.433 180 E N -0.428 119.695 120.200 -0.129 0.000 2.051 180 E HA -0.237 4.107 4.350 -0.011 0.000 0.192 180 E C 2.240 178.739 176.600 -0.167 0.000 0.991 180 E CA 1.804 58.133 56.400 -0.118 0.000 0.799 180 E CB -0.203 29.433 29.700 -0.107 0.000 0.748 180 E HN 0.616 nan 8.360 nan 0.000 0.449 181 I N 0.766 121.153 120.570 -0.305 0.000 2.127 181 I HA -0.309 3.854 4.170 -0.011 0.000 0.241 181 I C 2.407 178.380 176.117 -0.240 0.000 1.075 181 I CA 1.129 62.178 61.300 -0.419 0.000 1.334 181 I CB -0.230 37.188 38.000 -0.969 0.000 1.040 181 I HN 0.195 nan 8.210 nan 0.000 0.405 182 I N -0.075 120.388 120.570 -0.178 0.000 2.179 182 I HA -0.274 3.889 4.170 -0.011 0.000 0.242 182 I C 2.651 178.790 176.117 0.037 0.000 1.088 182 I CA 1.274 62.575 61.300 0.001 0.000 1.357 182 I CB -0.379 37.658 38.000 0.062 0.000 1.051 182 I HN 0.153 nan 8.210 nan 0.000 0.409 183 S N 0.476 116.169 115.700 -0.012 0.000 2.353 183 S HA -0.199 4.265 4.470 -0.011 0.000 0.222 183 S C 2.082 176.680 174.600 -0.002 0.000 1.035 183 S CA 1.330 59.527 58.200 -0.006 0.000 1.025 183 S CB -0.352 62.837 63.200 -0.019 0.000 0.902 183 S HN 0.344 nan 8.310 nan 0.000 0.440 184 R N -0.515 119.979 120.500 -0.010 0.000 2.083 184 R HA -0.143 4.190 4.340 -0.011 0.000 0.237 184 R C 2.276 178.606 176.300 0.050 0.000 1.137 184 R CA 1.731 57.833 56.100 0.003 0.000 0.951 184 R CB -0.551 29.739 30.300 -0.018 0.000 0.851 184 R HN 0.466 nan 8.270 nan 0.000 0.434 185 Y N 1.363 121.631 120.300 -0.053 0.000 2.097 185 Y HA -0.235 4.309 4.550 -0.008 0.000 0.282 185 Y C 1.983 177.882 175.900 -0.001 0.000 1.152 185 Y CA 1.412 59.500 58.100 -0.020 0.000 1.136 185 Y CB -0.477 37.978 38.460 -0.009 0.000 0.975 185 Y HN -0.082 nan 8.280 nan 0.000 0.498 186 L N 0.412 121.589 121.223 -0.077 0.000 2.012 186 L HA -0.213 4.120 4.340 -0.011 0.000 0.210 186 L C 2.743 179.521 176.870 -0.154 0.000 1.073 186 L CA 2.029 56.774 54.840 -0.159 0.000 0.748 186 L CB -0.992 41.040 42.059 -0.046 0.000 0.891 186 L HN 0.166 nan 8.230 nan 0.000 0.431 187 R N -0.319 120.127 120.500 -0.090 0.000 2.073 187 R HA -0.185 4.148 4.340 -0.011 0.000 0.234 187 R C 2.194 178.440 176.300 -0.090 0.000 1.134 187 R CA 1.689 57.744 56.100 -0.075 0.000 0.952 187 R CB -0.120 30.154 30.300 -0.043 0.000 0.850 187 R HN 0.449 nan 8.270 nan 0.000 0.433 188 E N -0.189 119.956 120.200 -0.091 0.000 2.058 188 E HA -0.238 4.106 4.350 -0.011 0.000 0.194 188 E C 2.231 178.752 176.600 -0.132 0.000 0.997 188 E CA 1.193 57.544 56.400 -0.083 0.000 0.801 188 E CB 0.008 29.686 29.700 -0.036 0.000 0.746 188 E HN 0.356 nan 8.360 nan 0.000 0.450 189 Q N -0.026 119.624 119.800 -0.250 0.000 2.050 189 Q HA -0.129 4.204 4.340 -0.011 0.000 0.202 189 Q C 2.219 178.123 176.000 -0.160 0.000 0.980 189 Q CA 1.511 57.160 55.803 -0.257 0.000 0.840 189 Q CB -0.352 28.127 28.738 -0.432 0.000 0.898 189 Q HN 0.277 nan 8.270 nan 0.000 0.424 190 A N 0.661 123.392 122.820 -0.148 0.000 1.929 190 A HA -0.111 4.203 4.320 -0.011 0.000 0.216 190 A C 2.188 179.718 177.584 -0.090 0.000 1.176 190 A CA 2.031 53.999 52.037 -0.115 0.000 0.628 190 A CB -0.450 18.487 19.000 -0.104 0.000 0.816 190 A HN 0.519 nan 8.150 nan 0.000 0.444 191 T N -5.398 109.109 114.554 -0.079 0.000 3.014 191 T HA 0.399 4.742 4.350 -0.011 0.000 0.250 191 T C 1.422 176.093 174.700 -0.049 0.000 1.060 191 T CA 1.147 63.212 62.100 -0.059 0.000 1.040 191 T CB 0.104 68.943 68.868 -0.049 0.000 0.971 191 T HN 1.675 nan 8.240 nan 0.000 0.497 192 G N 0.937 109.705 108.800 -0.053 0.000 2.153 192 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.252 192 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.252 192 G C 0.048 174.933 174.900 -0.025 0.000 0.994 192 G CA 0.234 45.311 45.100 -0.037 0.000 0.698 192 G HN 0.793 nan 8.290 nan 0.000 0.521 193 S N -0.258 115.426 115.700 -0.026 0.000 2.482 193 S HA 0.640 5.104 4.470 -0.011 0.000 0.303 193 S C -0.087 174.506 174.600 -0.011 0.000 1.091 193 S CA -0.795 57.396 58.200 -0.016 0.000 1.057 193 S CB 1.915 65.105 63.200 -0.017 0.000 1.031 193 S HN 0.396 nan 8.310 nan 0.000 0.485 194 K N 2.104 122.503 120.400 -0.001 0.000 2.206 194 K HA 0.414 4.727 4.320 -0.011 0.000 0.264 194 K C -0.852 175.750 176.600 0.003 0.000 0.967 194 K CA -0.851 55.440 56.287 0.007 0.000 0.844 194 K CB 1.005 33.516 32.500 0.017 0.000 1.099 194 K HN 0.505 nan 8.250 nan 0.000 0.441 204 A N 0.190 123.014 122.820 0.006 0.000 2.019 204 A HA 0.361 4.674 4.320 -0.011 0.000 0.219 204 A C 2.658 180.252 177.584 0.015 0.000 1.164 204 A CA 2.778 54.821 52.037 0.009 0.000 0.644 204 A CB -0.904 18.104 19.000 0.013 0.000 0.805 204 A HN 1.724 nan 8.150 nan 0.000 0.449 205 A N -0.375 122.457 122.820 0.020 0.000 1.902 205 A HA 0.130 4.443 4.320 -0.011 0.000 0.217 205 A C 2.397 179.994 177.584 0.022 0.000 1.181 205 A CA 1.843 53.902 52.037 0.037 0.000 0.623 205 A CB -1.324 17.706 19.000 0.051 0.000 0.818 205 A HN 0.702 nan 8.150 nan 0.000 0.443 206 G N -0.845 107.943 108.800 -0.020 0.000 2.408 206 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.217 206 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.217 206 G C 1.735 176.584 174.900 -0.085 0.000 1.150 206 G CA 0.975 46.019 45.100 -0.093 0.000 0.776 206 G HN 0.549 nan 8.290 nan 0.000 0.542 207 R N -0.155 120.323 120.500 -0.037 0.000 2.075 207 R HA -0.029 4.304 4.340 -0.011 0.000 0.232 207 R C 2.736 179.039 176.300 0.004 0.000 1.126 207 R CA 0.721 56.808 56.100 -0.020 0.000 0.963 207 R CB -0.108 30.188 30.300 -0.006 0.000 0.858 207 R HN 0.060 nan 8.270 nan 0.000 0.435 208 R N 0.493 121.009 120.500 0.027 0.000 2.091 208 R HA -0.074 4.260 4.340 -0.011 0.000 0.238 208 R C 2.132 178.493 176.300 0.101 0.000 1.136 208 R CA 1.565 57.703 56.100 0.062 0.000 0.959 208 R CB -1.124 29.219 30.300 0.072 0.000 0.856 208 R HN 0.351 nan 8.270 nan 0.000 0.437 209 A N 1.021 123.898 122.820 0.095 0.000 1.883 209 A HA -0.156 4.157 4.320 -0.011 0.000 0.217 209 A C 2.201 179.817 177.584 0.053 0.000 1.186 209 A CA 1.410 53.537 52.037 0.150 0.000 0.624 209 A CB -0.611 18.361 19.000 -0.047 0.000 0.822 209 A HN 0.235 nan 8.150 nan 0.000 0.444 210 L N 0.015 121.194 121.223 -0.074 0.000 2.056 210 L HA -0.116 4.217 4.340 -0.011 0.000 0.207 210 L C 2.147 179.014 176.870 -0.006 0.000 1.078 210 L CA 2.371 57.163 54.840 -0.080 0.000 0.749 210 L CB -0.685 41.325 42.059 -0.082 0.000 0.901 210 L HN 0.527 nan 8.230 nan 0.000 0.433 211 E N -1.209 119.006 120.200 0.025 0.000 2.077 211 E HA -0.196 4.147 4.350 -0.011 0.000 0.193 211 E C 1.944 178.568 176.600 0.040 0.000 0.989 211 E CA 1.750 58.171 56.400 0.035 0.000 0.800 211 E CB -0.211 29.512 29.700 0.038 0.000 0.746 211 E HN 0.518 nan 8.360 nan 0.000 0.452 212 T N 1.571 116.178 114.554 0.089 0.000 2.684 212 T HA -0.172 4.172 4.350 -0.011 0.000 0.267 212 T C 1.801 176.528 174.700 0.045 0.000 1.036 212 T CA 1.038 63.186 62.100 0.080 0.000 1.148 212 T CB -0.270 68.688 68.868 0.150 0.000 0.863 212 T HN 0.043 nan 8.240 nan 0.000 0.436 213 L N 1.245 122.568 121.223 0.167 0.000 2.046 213 L HA -0.004 4.329 4.340 -0.011 0.000 0.208 213 L C 2.409 179.050 176.870 -0.382 0.000 1.077 213 L CA 1.647 56.470 54.840 -0.028 0.000 0.747 213 L CB -0.537 41.405 42.059 -0.195 0.000 0.896 213 L HN 0.095 nan 8.230 nan 0.000 0.432 214 R N -0.738 119.621 120.500 -0.236 0.000 2.080 214 R HA -0.201 4.132 4.340 -0.011 0.000 0.236 214 R C 2.451 178.756 176.300 0.008 0.000 1.137 214 R CA 1.903 57.983 56.100 -0.033 0.000 0.943 214 R CB -0.542 29.821 30.300 0.104 0.000 0.846 214 R HN 0.382 nan 8.270 nan 0.000 0.431 215 R N 0.748 121.235 120.500 -0.021 0.000 2.080 215 R HA -0.135 4.199 4.340 -0.011 0.000 0.236 215 R C 2.039 178.302 176.300 -0.060 0.000 1.137 215 R CA 1.840 57.925 56.100 -0.025 0.000 0.943 215 R CB -0.249 30.029 30.300 -0.037 0.000 0.846 215 R HN 0.073 nan 8.270 nan 0.000 0.431 216 V N 0.367 120.190 119.914 -0.152 0.000 2.379 216 V HA -0.069 4.045 4.120 -0.011 0.000 0.245 216 V C 2.436 178.463 176.094 -0.111 0.000 1.044 216 V CA 1.924 64.081 62.300 -0.239 0.000 1.036 216 V CB -0.829 30.601 31.823 -0.655 0.000 0.664 216 V HN 0.686 nan 8.190 nan 0.000 0.453 217 G N -0.159 108.594 108.800 -0.080 0.000 2.418 217 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.217 217 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.217 217 G C 1.195 176.242 174.900 0.246 0.000 1.158 217 G CA 1.014 46.169 45.100 0.092 0.000 0.771 217 G HN 0.494 nan 8.290 nan 0.000 0.545 218 D N 0.657 121.192 120.400 0.224 0.000 2.144 218 D HA -0.047 4.587 4.640 -0.011 0.000 0.199 218 D C 2.635 179.010 176.300 0.125 0.000 0.984 218 D CA 1.263 55.387 54.000 0.208 0.000 0.834 218 D CB -0.728 40.171 40.800 0.166 0.000 0.955 218 D HN 0.305 nan 8.370 nan 0.000 0.465 219 G N 0.545 109.387 108.800 0.070 0.000 2.402 219 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.216 219 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.216 219 G C 1.858 176.785 174.900 0.045 0.000 1.162 219 G CA 0.752 45.874 45.100 0.037 0.000 0.777 219 G HN 0.226 nan 8.290 nan 0.000 0.539 220 V N 0.620 120.577 119.914 0.072 0.000 2.255 220 V HA -0.304 3.810 4.120 -0.011 0.000 0.247 220 V C 2.922 178.986 176.094 -0.050 0.000 1.051 220 V CA 2.399 64.748 62.300 0.083 0.000 1.018 220 V CB -0.732 31.159 31.823 0.114 0.000 0.641 220 V HN 0.430 nan 8.190 nan 0.000 0.445 221 Q N -0.703 119.118 119.800 0.035 0.000 2.096 221 Q HA -0.225 4.108 4.340 -0.011 0.000 0.204 221 Q C 2.546 178.539 176.000 -0.012 0.000 0.982 221 Q CA 1.712 57.536 55.803 0.035 0.000 0.850 221 Q CB -0.224 28.714 28.738 0.333 0.000 0.901 221 Q HN 0.569 nan 8.270 nan 0.000 0.422 222 R N 0.348 120.861 120.500 0.022 0.000 2.073 222 R HA -0.071 4.262 4.340 -0.011 0.000 0.234 222 R C 1.689 177.931 176.300 -0.096 0.000 1.134 222 R CA 1.270 57.367 56.100 -0.004 0.000 0.952 222 R CB -0.167 30.138 30.300 0.008 0.000 0.850 222 R HN 0.298 nan 8.270 nan 0.000 0.433 223 N N -0.044 118.562 118.700 -0.158 0.000 2.515 223 N HA -0.068 4.665 4.740 -0.011 0.000 0.185 223 N C 0.283 175.373 175.510 -0.701 0.000 1.109 223 N CA 0.872 53.710 53.050 -0.353 0.000 0.903 223 N CB 0.190 38.486 38.487 -0.319 0.000 0.969 223 N HN 0.356 nan 8.380 nan 0.000 0.450 224 H N -0.787 118.094 119.070 -0.314 0.000 2.549 224 H HA 0.117 4.665 4.556 -0.012 0.000 0.253 224 H C 0.927 175.986 175.328 -0.448 0.000 1.170 224 H CA -0.117 55.670 56.048 -0.435 0.000 0.943 224 H CB 0.765 30.127 29.762 -0.667 0.000 1.849 224 H HN 0.275 nan 8.280 nan 0.000 0.603 225 E N 1.039 121.126 120.200 -0.189 0.000 2.058 225 E HA -0.144 4.199 4.350 -0.011 0.000 0.194 225 E C 1.389 177.996 176.600 0.012 0.000 0.997 225 E CA 2.244 58.619 56.400 -0.041 0.000 0.801 225 E CB 0.284 30.011 29.700 0.045 0.000 0.746 225 E HN 0.139 nan 8.360 nan 0.000 0.450 226 T N 0.250 114.803 114.554 -0.001 0.000 2.708 226 T HA -0.143 4.200 4.350 -0.011 0.000 0.266 226 T C 1.875 176.602 174.700 0.045 0.000 1.037 226 T CA 1.601 63.721 62.100 0.033 0.000 1.146 226 T CB -0.570 68.305 68.868 0.011 0.000 0.865 226 T HN 0.400 nan 8.240 nan 0.000 0.435 227 A N 1.007 123.847 122.820 0.033 0.000 1.902 227 A HA -0.005 4.308 4.320 -0.011 0.000 0.217 227 A C 1.988 179.651 177.584 0.132 0.000 1.181 227 A CA 1.230 53.307 52.037 0.066 0.000 0.623 227 A CB -0.873 18.171 19.000 0.074 0.000 0.818 227 A HN 0.400 nan 8.150 nan 0.000 0.443 228 F N 0.438 120.255 119.950 -0.221 0.000 2.186 228 F HA -0.130 4.390 4.527 -0.012 0.000 0.299 228 F C 2.715 178.360 175.800 -0.258 0.000 1.090 228 F CA 1.118 58.866 58.000 -0.420 0.000 1.307 228 F CB -0.743 37.621 39.000 -1.060 0.000 1.019 228 F HN 0.290 nan 8.300 nan 0.000 0.489 229 Q N -0.180 119.681 119.800 0.102 0.000 2.050 229 Q HA -0.130 4.204 4.340 -0.011 0.000 0.202 229 Q C 2.631 178.739 176.000 0.180 0.000 0.980 229 Q CA 1.599 57.573 55.803 0.285 0.000 0.840 229 Q CB -1.200 27.698 28.738 0.268 0.000 0.898 229 Q HN 0.462 nan 8.270 nan 0.000 0.424 230 G N 0.792 109.657 108.800 0.108 0.000 2.440 230 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.218 230 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.218 230 G C 1.533 176.462 174.900 0.049 0.000 1.154 230 G CA 0.999 46.137 45.100 0.064 0.000 0.767 230 G HN 0.227 nan 8.290 nan 0.000 0.552 231 M N -0.379 119.235 119.600 0.022 0.000 2.108 231 M HA 0.004 4.477 4.480 -0.011 0.000 0.261 231 M C 2.425 178.836 176.300 0.184 0.000 1.066 231 M CA 1.009 56.279 55.300 -0.050 0.000 1.107 231 M CB -0.397 31.927 32.600 -0.461 0.000 1.356 231 M HN 0.261 nan 8.290 nan 0.000 0.406 232 L N 0.552 121.980 121.223 0.342 0.000 2.012 232 L HA -0.192 4.141 4.340 -0.011 0.000 0.210 232 L C 2.462 179.388 176.870 0.093 0.000 1.073 232 L CA 1.919 56.924 54.840 0.274 0.000 0.748 232 L CB -0.559 41.663 42.059 0.272 0.000 0.891 232 L HN 0.162 nan 8.230 nan 0.000 0.431 233 R N -0.430 120.114 120.500 0.073 0.000 2.096 233 R HA -0.170 4.163 4.340 -0.011 0.000 0.240 233 R C 2.230 178.548 176.300 0.031 0.000 1.139 233 R CA 1.618 57.737 56.100 0.032 0.000 0.952 233 R CB -0.471 29.852 30.300 0.039 0.000 0.854 233 R HN 0.338 nan 8.270 nan 0.000 0.436 234 K N 0.712 121.134 120.400 0.036 0.000 2.097 234 K HA -0.132 4.181 4.320 -0.011 0.000 0.206 234 K C 2.104 178.722 176.600 0.029 0.000 1.049 234 K CA 0.752 57.051 56.287 0.020 0.000 0.933 234 K CB -0.395 32.105 32.500 -0.001 0.000 0.717 234 K HN 0.099 nan 8.250 nan 0.000 0.442 235 L N 1.900 123.160 121.223 0.062 0.000 2.083 235 L HA -0.177 4.157 4.340 -0.011 0.000 0.209 235 L C 0.045 176.944 176.870 0.047 0.000 1.083 235 L CA 1.574 56.459 54.840 0.075 0.000 0.752 235 L CB -0.522 41.628 42.059 0.151 0.000 0.899 235 L HN 0.324 nan 8.230 nan 0.000 0.433 236 D N -0.328 120.093 120.400 0.035 0.000 2.689 236 D HA -0.288 4.345 4.640 -0.011 0.000 0.237 236 D C 0.249 176.572 176.300 0.038 0.000 1.148 236 D CA 0.721 54.739 54.000 0.030 0.000 0.656 236 D CB -1.305 39.511 40.800 0.026 0.000 1.050 236 D HN 0.424 nan 8.370 nan 0.000 0.426 237 I N 0.343 120.939 120.570 0.043 0.000 2.618 237 I HA -0.051 4.112 4.170 -0.011 0.000 0.284 237 I C 1.408 177.558 176.117 0.055 0.000 1.146 237 I CA -0.137 61.190 61.300 0.046 0.000 1.425 237 I CB 0.519 38.545 38.000 0.042 0.000 1.383 237 I HN -0.067 nan 8.210 nan 0.000 0.562 238 K N 5.318 125.741 120.400 0.038 0.000 2.137 238 K HA 0.091 4.404 4.320 -0.011 0.000 0.202 238 K C -0.100 176.514 176.600 0.023 0.000 1.052 238 K CA 0.725 57.031 56.287 0.032 0.000 0.961 238 K CB -0.433 32.081 32.500 0.022 0.000 0.741 238 K HN 0.885 nan 8.250 nan 0.000 0.452 239 N N -2.106 116.605 118.700 0.018 0.000 3.339 239 N HA -0.025 4.708 4.740 -0.011 0.000 0.275 239 N C 0.219 175.731 175.510 0.003 0.000 1.514 239 N CA -0.471 52.582 53.050 0.005 0.000 0.879 239 N CB 0.484 38.972 38.487 0.001 0.000 1.557 239 N HN -0.107 nan 8.380 nan 0.000 0.524 240 E N -1.244 118.952 120.200 -0.006 0.000 2.267 240 E HA -0.202 4.142 4.350 -0.011 0.000 0.197 240 E C -0.145 176.456 176.600 0.002 0.000 0.998 240 E CA 1.522 57.918 56.400 -0.007 0.000 0.830 240 E CB -0.317 29.376 29.700 -0.013 0.000 0.751 240 E HN 0.526 nan 8.360 nan 0.000 0.491 241 D N 0.702 121.105 120.400 0.006 0.000 2.360 241 D HA -0.042 4.591 4.640 -0.011 0.000 0.210 241 D C -0.015 176.295 176.300 0.017 0.000 1.047 241 D CA 0.313 54.320 54.000 0.012 0.000 0.854 241 D CB 0.044 40.851 40.800 0.011 0.000 0.936 241 D HN 0.112 nan 8.370 nan 0.000 0.514 242 D N 1.341 121.751 120.400 0.016 0.000 2.688 242 D HA -0.013 4.620 4.640 -0.011 0.000 0.228 242 D C 1.250 177.565 176.300 0.025 0.000 1.116 242 D CA -0.118 53.894 54.000 0.021 0.000 1.023 242 D CB 0.013 40.825 40.800 0.021 0.000 1.100 242 D HN -0.055 nan 8.370 nan 0.000 0.487 243 V N -0.691 119.240 119.914 0.029 0.000 3.528 243 V HA 0.251 4.365 4.120 -0.011 0.000 0.294 243 V C 1.767 177.886 176.094 0.042 0.000 1.404 243 V CA -0.054 62.268 62.300 0.036 0.000 1.065 243 V CB -0.055 31.791 31.823 0.038 0.000 0.904 243 V HN 0.059 nan 8.190 nan 0.000 0.435 244 K N 1.002 121.423 120.400 0.036 0.000 2.103 244 K HA -0.045 4.268 4.320 -0.011 0.000 0.204 244 K C 2.431 179.054 176.600 0.038 0.000 1.052 244 K CA 1.449 57.758 56.287 0.037 0.000 0.945 244 K CB -0.202 32.316 32.500 0.029 0.000 0.722 244 K HN 0.497 nan 8.250 nan 0.000 0.443 245 S N 1.284 117.006 115.700 0.036 0.000 2.356 245 S HA -0.143 4.321 4.470 -0.011 0.000 0.223 245 S C 1.916 176.545 174.600 0.048 0.000 1.032 245 S CA 1.011 59.232 58.200 0.035 0.000 1.005 245 S CB -0.197 63.023 63.200 0.033 0.000 0.867 245 S HN 0.222 nan 8.310 nan 0.000 0.449 246 L N 1.672 122.934 121.223 0.064 0.000 2.046 246 L HA -0.027 4.307 4.340 -0.011 0.000 0.208 246 L C 2.359 179.277 176.870 0.080 0.000 1.077 246 L CA 2.178 57.071 54.840 0.088 0.000 0.747 246 L CB -1.067 41.052 42.059 0.099 0.000 0.896 246 L HN 0.255 nan 8.230 nan 0.000 0.432 247 S N -0.392 115.351 115.700 0.072 0.000 2.370 247 S HA -0.188 4.275 4.470 -0.011 0.000 0.226 247 S C 1.975 176.619 174.600 0.072 0.000 1.033 247 S CA 1.401 59.647 58.200 0.076 0.000 1.011 247 S CB -0.391 62.850 63.200 0.068 0.000 0.852 247 S HN 0.472 nan 8.310 nan 0.000 0.457 248 R N 0.520 121.055 120.500 0.059 0.000 2.081 248 R HA -0.054 4.280 4.340 -0.011 0.000 0.235 248 R C 2.265 178.605 176.300 0.067 0.000 1.131 248 R CA 1.274 57.408 56.100 0.058 0.000 0.960 248 R CB -0.801 29.521 30.300 0.037 0.000 0.856 248 R HN 0.265 nan 8.270 nan 0.000 0.436 249 V N 1.536 121.477 119.914 0.045 0.000 2.287 249 V HA -0.302 3.811 4.120 -0.011 0.000 0.248 249 V C 2.397 178.506 176.094 0.025 0.000 1.053 249 V CA 1.913 64.227 62.300 0.023 0.000 1.027 249 V CB -0.377 31.444 31.823 -0.004 0.000 0.646 249 V HN 0.334 nan 8.190 nan 0.000 0.447 250 M N -1.069 118.555 119.600 0.040 0.000 2.117 250 M HA -0.145 4.328 4.480 -0.011 0.000 0.262 250 M C 2.190 178.546 176.300 0.094 0.000 1.065 250 M CA 1.717 57.041 55.300 0.041 0.000 1.114 250 M CB -0.442 32.231 32.600 0.121 0.000 1.361 250 M HN 0.234 nan 8.290 nan 0.000 0.408 251 I N -0.472 120.172 120.570 0.123 0.000 2.179 251 I HA -0.296 3.867 4.170 -0.011 0.000 0.242 251 I C 2.366 178.527 176.117 0.073 0.000 1.088 251 I CA 1.939 63.317 61.300 0.131 0.000 1.357 251 I CB -1.555 36.501 38.000 0.094 0.000 1.051 251 I HN 0.367 nan 8.210 nan 0.000 0.409 252 H N 0.803 119.868 119.070 -0.009 0.000 2.352 252 H HA -0.117 4.433 4.556 -0.011 0.000 0.299 252 H C 2.233 177.502 175.328 -0.099 0.000 1.097 252 H CA 1.767 57.789 56.048 -0.043 0.000 1.311 252 H CB -0.005 29.727 29.762 -0.051 0.000 1.377 252 H HN 0.018 nan 8.280 nan 0.000 0.504 253 V N -0.049 119.783 119.914 -0.136 0.000 2.278 253 V HA -0.295 3.818 4.120 -0.011 0.000 0.251 253 V C 1.736 177.570 176.094 -0.432 0.000 1.062 253 V CA 2.055 64.140 62.300 -0.358 0.000 1.038 253 V CB -0.634 30.828 31.823 -0.600 0.000 0.646 253 V HN 0.391 nan 8.190 nan 0.000 0.447 254 F N 0.513 120.373 119.950 -0.151 0.000 2.797 254 F HA 0.054 4.574 4.527 -0.012 0.000 0.302 254 F C 2.362 178.046 175.800 -0.193 0.000 1.130 254 F CA 0.686 58.576 58.000 -0.183 0.000 1.387 254 F CB -0.689 38.195 39.000 -0.192 0.000 1.107 254 F HN 0.227 nan 8.300 nan 0.000 0.577 255 S N -0.556 115.078 115.700 -0.110 0.000 2.555 255 S HA -0.139 4.324 4.470 -0.011 0.000 0.230 255 S C 1.426 175.939 174.600 -0.145 0.000 0.978 255 S CA 0.877 58.982 58.200 -0.158 0.000 0.934 255 S CB -0.585 62.438 63.200 -0.294 0.000 0.766 255 S HN 0.482 nan 8.310 nan 0.000 0.533 256 D N 0.524 120.845 120.400 -0.131 0.000 2.340 256 D HA 0.177 4.811 4.640 -0.011 0.000 0.220 256 D C 1.425 177.689 176.300 -0.060 0.000 1.039 256 D CA 0.588 54.533 54.000 -0.092 0.000 0.866 256 D CB -0.805 39.942 40.800 -0.088 0.000 0.913 256 D HN 0.550 nan 8.370 nan 0.000 0.523 257 G N -0.344 108.425 108.800 -0.052 0.000 2.162 257 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.260 257 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.260 257 G C 0.091 174.955 174.900 -0.059 0.000 0.976 257 G CA 0.344 45.412 45.100 -0.053 0.000 0.655 257 G HN 0.397 nan 8.290 nan 0.000 0.533 258 V N 1.214 121.102 119.914 -0.043 0.000 2.439 258 V HA 0.684 4.798 4.120 -0.011 0.000 0.282 258 V C 0.411 176.468 176.094 -0.062 0.000 1.039 258 V CA 0.177 62.443 62.300 -0.056 0.000 0.913 258 V CB 1.738 33.537 31.823 -0.040 0.000 0.983 258 V HN 0.303 nan 8.190 nan 0.000 0.460 259 T N 5.246 119.652 114.554 -0.246 0.000 2.841 259 T HA 0.641 4.984 4.350 -0.011 0.000 0.285 259 T C -0.588 173.780 174.700 -0.553 0.000 0.991 259 T CA -0.752 61.001 62.100 -0.579 0.000 0.966 259 T CB 1.309 69.385 68.868 -1.321 0.000 0.962 259 T HN 0.928 nan 8.240 nan 0.000 0.438 260 N N 0.132 118.559 118.700 -0.456 0.000 2.708 260 N HA 0.316 5.049 4.740 -0.011 0.000 0.257 260 N C -0.194 175.166 175.510 -0.250 0.000 1.373 260 N CA -1.254 51.605 53.050 -0.319 0.000 0.843 260 N CB 0.416 38.829 38.487 -0.123 0.000 1.503 260 N HN 0.570 nan 8.380 nan 0.000 0.504 261 W N -0.234 120.969 121.300 -0.162 0.000 2.402 261 W HA 0.137 4.790 4.660 -0.012 0.000 0.286 261 W C 2.150 178.833 176.519 0.273 0.000 1.221 261 W CA 0.814 58.160 57.345 0.002 0.000 1.257 261 W CB -0.068 29.143 29.460 -0.416 0.000 1.120 261 W HN 0.834 nan 8.180 nan 0.000 0.551 262 G N 0.530 109.575 108.800 0.409 0.000 2.418 262 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.217 262 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.217 262 G C 1.479 176.567 174.900 0.313 0.000 1.158 262 G CA 0.814 46.201 45.100 0.478 0.000 0.771 262 G HN 0.174 nan 8.290 nan 0.000 0.545 263 R N -0.223 120.388 120.500 0.185 0.000 2.081 263 R HA 0.048 4.381 4.340 -0.011 0.000 0.235 263 R C 2.590 179.007 176.300 0.195 0.000 1.131 263 R CA 1.122 57.273 56.100 0.086 0.000 0.960 263 R CB -0.373 29.904 30.300 -0.037 0.000 0.856 263 R HN 0.380 nan 8.270 nan 0.000 0.436 264 I N -0.276 120.492 120.570 0.330 0.000 2.179 264 I HA -0.257 3.906 4.170 -0.011 0.000 0.242 264 I C 2.388 178.768 176.117 0.439 0.000 1.088 264 I CA 1.040 62.581 61.300 0.402 0.000 1.357 264 I CB -0.241 37.985 38.000 0.378 0.000 1.051 264 I HN 0.038 nan 8.210 nan 0.000 0.409 265 V N 0.325 120.571 119.914 0.554 0.000 2.515 265 V HA -0.259 3.855 4.120 -0.011 0.000 0.250 265 V C 2.414 178.713 176.094 0.342 0.000 1.058 265 V CA 2.464 65.054 62.300 0.484 0.000 1.064 265 V CB -0.355 31.723 31.823 0.426 0.000 0.675 265 V HN 0.480 nan 8.190 nan 0.000 0.461 266 T N 0.586 115.320 114.554 0.301 0.000 2.746 266 T HA -0.137 4.207 4.350 -0.011 0.000 0.267 266 T C 1.783 176.655 174.700 0.286 0.000 1.039 266 T CA 1.901 64.170 62.100 0.281 0.000 1.142 266 T CB -0.255 68.715 68.868 0.170 0.000 0.866 266 T HN 0.404 nan 8.240 nan 0.000 0.444 267 L N 0.180 121.532 121.223 0.215 0.000 2.046 267 L HA -0.042 4.291 4.340 -0.011 0.000 0.208 267 L C 2.413 179.434 176.870 0.252 0.000 1.077 267 L CA 1.214 56.171 54.840 0.195 0.000 0.747 267 L CB -0.573 41.580 42.059 0.156 0.000 0.896 267 L HN 0.277 nan 8.230 nan 0.000 0.432 268 I N -0.837 119.904 120.570 0.285 0.000 2.252 268 I HA -0.255 3.908 4.170 -0.011 0.000 0.245 268 I C 2.598 178.930 176.117 0.358 0.000 1.102 268 I CA 1.097 62.577 61.300 0.301 0.000 1.385 268 I CB -0.287 37.901 38.000 0.314 0.000 1.064 268 I HN 0.147 nan 8.210 nan 0.000 0.414 269 S N 0.730 116.675 115.700 0.409 0.000 2.370 269 S HA -0.202 4.261 4.470 -0.011 0.000 0.226 269 S C 1.889 176.771 174.600 0.469 0.000 1.033 269 S CA 1.407 59.920 58.200 0.521 0.000 1.011 269 S CB -0.490 63.051 63.200 0.568 0.000 0.852 269 S HN 0.399 nan 8.310 nan 0.000 0.457 270 F N 2.634 122.608 119.950 0.040 0.000 2.186 270 F HA 0.064 4.587 4.527 -0.008 0.000 0.299 270 F C 2.245 177.993 175.800 -0.088 0.000 1.090 270 F CA 0.866 58.592 58.000 -0.456 0.000 1.307 270 F CB -1.022 37.541 39.000 -0.729 0.000 1.019 270 F HN 0.201 nan 8.300 nan 0.000 0.489 271 G N -0.072 108.733 108.800 0.008 0.000 2.446 271 G HA2 -0.279 3.675 3.960 -0.011 0.000 0.217 271 G HA3 -0.279 3.675 3.960 -0.011 0.000 0.217 271 G C 1.895 176.764 174.900 -0.051 0.000 1.168 271 G CA 0.966 46.043 45.100 -0.039 0.000 0.771 271 G HN 0.581 nan 8.290 nan 0.000 0.551 272 A N 0.267 123.120 122.820 0.054 0.000 1.908 272 A HA -0.013 4.300 4.320 -0.011 0.000 0.218 272 A C 2.216 179.799 177.584 -0.002 0.000 1.181 272 A CA 1.706 53.736 52.037 -0.012 0.000 0.627 272 A CB -0.597 18.394 19.000 -0.015 0.000 0.818 272 A HN 0.407 nan 8.150 nan 0.000 0.445 273 F N 0.379 120.270 119.950 -0.100 0.000 2.146 273 F HA -0.133 4.389 4.527 -0.008 0.000 0.298 273 F C 2.274 177.939 175.800 -0.224 0.000 1.096 273 F CA 1.822 59.765 58.000 -0.095 0.000 1.275 273 F CB -0.089 38.903 39.000 -0.013 0.000 1.008 273 F HN 0.038 nan 8.300 nan 0.000 0.480 274 V N 0.292 120.054 119.914 -0.255 0.000 2.295 274 V HA -0.309 3.805 4.120 -0.011 0.000 0.246 274 V C 2.706 178.718 176.094 -0.138 0.000 1.049 274 V CA 1.735 63.874 62.300 -0.269 0.000 1.024 274 V CB -1.517 30.067 31.823 -0.398 0.000 0.648 274 V HN 0.451 nan 8.190 nan 0.000 0.447 275 A N -0.210 122.530 122.820 -0.133 0.000 1.908 275 A HA -0.266 4.047 4.320 -0.011 0.000 0.218 275 A C 2.296 179.809 177.584 -0.118 0.000 1.181 275 A CA 2.088 54.061 52.037 -0.106 0.000 0.627 275 A CB -0.469 18.470 19.000 -0.102 0.000 0.818 275 A HN 0.549 nan 8.150 nan 0.000 0.445 276 K N -1.573 118.738 120.400 -0.149 0.000 2.097 276 K HA -0.207 4.107 4.320 -0.011 0.000 0.206 276 K C 2.077 178.584 176.600 -0.155 0.000 1.049 276 K CA 1.708 57.896 56.287 -0.165 0.000 0.933 276 K CB -0.341 32.032 32.500 -0.211 0.000 0.717 276 K HN 0.773 nan 8.250 nan 0.000 0.442 277 H N 1.148 120.065 119.070 -0.255 0.000 2.357 277 H HA 0.001 4.551 4.556 -0.009 0.000 0.301 277 H C 1.919 177.169 175.328 -0.130 0.000 1.082 277 H CA 1.328 57.255 56.048 -0.202 0.000 1.342 277 H CB -0.138 29.502 29.762 -0.205 0.000 1.389 277 H HN 0.018 nan 8.280 nan 0.000 0.511 278 L N 0.189 121.330 121.223 -0.137 0.000 2.042 278 L HA -0.204 4.129 4.340 -0.011 0.000 0.210 278 L C 2.524 179.289 176.870 -0.174 0.000 1.076 278 L CA 1.393 56.142 54.840 -0.150 0.000 0.749 278 L CB -0.364 41.652 42.059 -0.072 0.000 0.893 278 L HN 0.270 nan 8.230 nan 0.000 0.432 279 K N -0.600 119.710 120.400 -0.150 0.000 2.148 279 K HA -0.106 4.207 4.320 -0.011 0.000 0.204 279 K C 2.087 178.601 176.600 -0.143 0.000 1.050 279 K CA 1.403 57.614 56.287 -0.126 0.000 0.942 279 K CB -0.296 32.141 32.500 -0.106 0.000 0.724 279 K HN 0.310 nan 8.250 nan 0.000 0.446 280 T N 1.956 116.394 114.554 -0.194 0.000 2.674 280 T HA -0.151 4.192 4.350 -0.011 0.000 0.265 280 T C 1.986 176.570 174.700 -0.194 0.000 1.039 280 T CA 1.747 63.731 62.100 -0.193 0.000 1.150 280 T CB -0.209 68.524 68.868 -0.226 0.000 0.864 280 T HN 0.388 nan 8.240 nan 0.000 0.427 281 I N -0.311 120.098 120.570 -0.268 0.000 2.286 281 I HA 0.116 4.280 4.170 -0.011 0.000 0.245 281 I C 0.577 176.620 176.117 -0.122 0.000 1.104 281 I CA 1.093 62.275 61.300 -0.196 0.000 1.397 281 I CB -0.134 37.731 38.000 -0.224 0.000 1.072 281 I HN -0.012 nan 8.210 nan 0.000 0.417 282 N N 0.809 119.438 118.700 -0.118 0.000 2.577 282 N HA 0.171 4.904 4.740 -0.011 0.000 0.275 282 N C 0.216 175.681 175.510 -0.076 0.000 1.091 282 N CA -0.362 52.640 53.050 -0.080 0.000 0.843 282 N CB 1.026 39.474 38.487 -0.064 0.000 1.295 282 N HN 0.138 nan 8.380 nan 0.000 0.530 283 Q N 0.800 120.560 119.800 -0.066 0.000 2.439 283 Q HA -0.043 4.290 4.340 -0.011 0.000 0.211 283 Q C -0.015 175.956 176.000 -0.049 0.000 0.978 283 Q CA 1.027 56.794 55.803 -0.059 0.000 0.897 283 Q CB 0.430 29.137 28.738 -0.051 0.000 0.956 283 Q HN 0.623 nan 8.270 nan 0.000 0.483 284 E N -0.156 120.018 120.200 -0.044 0.000 2.479 284 E HA 0.092 4.435 4.350 -0.011 0.000 0.193 284 E C 0.102 176.681 176.600 -0.035 0.000 1.049 284 E CA -0.041 56.338 56.400 -0.035 0.000 0.870 284 E CB 0.373 30.056 29.700 -0.029 0.000 0.944 284 E HN 0.030 nan 8.360 nan 0.000 0.492 285 S N 0.740 116.414 115.700 -0.043 0.000 2.562 285 S HA 0.049 4.512 4.470 -0.011 0.000 0.281 285 S C 0.188 174.766 174.600 -0.037 0.000 1.333 285 S CA -0.318 57.857 58.200 -0.041 0.000 1.052 285 S CB 0.830 63.999 63.200 -0.051 0.000 0.884 285 S HN 0.316 nan 8.310 nan 0.000 0.506 286 C N 4.142 123.425 119.300 -0.028 0.000 2.358 286 C HA 0.575 5.028 4.460 -0.011 0.000 0.342 286 C C 1.421 176.397 174.990 -0.023 0.000 1.234 286 C CA -0.899 58.105 59.018 -0.023 0.000 1.969 286 C CB -0.809 26.923 27.740 -0.013 0.000 2.346 286 C HN 0.890 nan 8.230 nan 0.000 0.525 287 I N 1.633 122.188 120.570 -0.025 0.000 3.578 287 I HA 0.238 4.401 4.170 -0.011 0.000 0.295 287 I C 1.631 177.744 176.117 -0.007 0.000 1.280 287 I CA 0.973 62.258 61.300 -0.025 0.000 1.347 287 I CB -0.968 37.009 38.000 -0.038 0.000 1.051 287 I HN 0.752 nan 8.210 nan 0.000 0.460 288 E N 1.779 121.978 120.200 -0.000 0.000 2.051 288 E HA -0.135 4.208 4.350 -0.011 0.000 0.192 288 E C -0.408 176.207 176.600 0.026 0.000 0.991 288 E CA 1.707 58.116 56.400 0.014 0.000 0.799 288 E CB -1.278 28.432 29.700 0.017 0.000 0.748 288 E HN 0.445 nan 8.360 nan 0.000 0.449 289 P HA -0.191 nan 4.420 nan 0.000 0.216 289 P C 1.277 178.598 177.300 0.035 0.000 1.153 289 P CA 1.124 64.242 63.100 0.031 0.000 0.858 289 P CB 0.041 31.754 31.700 0.021 0.000 0.789 290 L N -1.019 120.218 121.223 0.023 0.000 1.994 290 L HA -0.198 4.135 4.340 -0.011 0.000 0.208 290 L C 2.466 179.360 176.870 0.041 0.000 1.071 290 L CA 1.819 56.674 54.840 0.025 0.000 0.745 290 L CB -1.102 40.957 42.059 0.001 0.000 0.892 290 L HN -0.043 nan 8.230 nan 0.000 0.431 291 A N -0.309 122.531 122.820 0.034 0.000 1.908 291 A HA -0.262 4.052 4.320 -0.011 0.000 0.218 291 A C 2.075 179.687 177.584 0.046 0.000 1.181 291 A CA 1.943 54.004 52.037 0.040 0.000 0.627 291 A CB -0.517 18.497 19.000 0.023 0.000 0.818 291 A HN 0.490 nan 8.150 nan 0.000 0.445 292 E N -0.747 119.487 120.200 0.058 0.000 2.072 292 E HA -0.131 4.212 4.350 -0.011 0.000 0.191 292 E C 2.303 178.971 176.600 0.112 0.000 0.985 292 E CA 1.120 57.578 56.400 0.096 0.000 0.801 292 E CB -0.177 29.594 29.700 0.118 0.000 0.750 292 E HN 0.588 nan 8.360 nan 0.000 0.452 293 S N 0.458 116.212 115.700 0.090 0.000 2.359 293 S HA -0.164 4.299 4.470 -0.011 0.000 0.224 293 S C 1.964 176.625 174.600 0.102 0.000 1.035 293 S CA 1.042 59.298 58.200 0.092 0.000 1.018 293 S CB -0.180 63.064 63.200 0.074 0.000 0.876 293 S HN 0.175 nan 8.310 nan 0.000 0.448 294 I N 0.814 121.443 120.570 0.098 0.000 2.202 294 I HA -0.134 4.029 4.170 -0.011 0.000 0.242 294 I C 2.602 178.786 176.117 0.112 0.000 1.091 294 I CA 1.431 62.801 61.300 0.115 0.000 1.368 294 I CB -0.790 37.285 38.000 0.124 0.000 1.058 294 I HN 0.304 nan 8.210 nan 0.000 0.410 295 T N -0.168 114.434 114.554 0.079 0.000 2.684 295 T HA -0.263 4.080 4.350 -0.011 0.000 0.267 295 T C 1.539 176.293 174.700 0.090 0.000 1.036 295 T CA 2.040 64.151 62.100 0.020 0.000 1.148 295 T CB -0.452 68.308 68.868 -0.179 0.000 0.863 295 T HN 0.434 nan 8.240 nan 0.000 0.436 296 D N 0.739 121.249 120.400 0.183 0.000 2.106 296 D HA -0.128 4.505 4.640 -0.011 0.000 0.191 296 D C 2.075 178.461 176.300 0.143 0.000 0.997 296 D CA 1.249 55.392 54.000 0.239 0.000 0.834 296 D CB -0.323 40.595 40.800 0.196 0.000 0.956 296 D HN 0.164 nan 8.370 nan 0.000 0.448 297 V N 0.422 120.403 119.914 0.111 0.000 2.252 297 V HA -0.276 3.837 4.120 -0.011 0.000 0.249 297 V C 2.657 178.770 176.094 0.032 0.000 1.056 297 V CA 1.773 64.124 62.300 0.083 0.000 1.022 297 V CB -0.682 31.213 31.823 0.119 0.000 0.641 297 V HN 0.336 nan 8.190 nan 0.000 0.445 298 L N -0.501 120.746 121.223 0.040 0.000 1.994 298 L HA -0.144 4.190 4.340 -0.011 0.000 0.208 298 L C 2.441 179.289 176.870 -0.037 0.000 1.071 298 L CA 1.341 56.157 54.840 -0.039 0.000 0.745 298 L CB -0.764 41.305 42.059 0.017 0.000 0.892 298 L HN 0.197 nan 8.230 nan 0.000 0.431 299 V N -0.434 119.511 119.914 0.051 0.000 2.379 299 V HA -0.213 3.901 4.120 -0.011 0.000 0.245 299 V C 2.614 178.755 176.094 0.078 0.000 1.044 299 V CA 1.656 64.011 62.300 0.091 0.000 1.036 299 V CB -0.634 31.309 31.823 0.201 0.000 0.664 299 V HN 0.397 nan 8.190 nan 0.000 0.453 300 R N 0.637 121.191 120.500 0.090 0.000 2.066 300 R HA -0.158 4.175 4.340 -0.011 0.000 0.232 300 R C 2.481 178.781 176.300 0.001 0.000 1.131 300 R CA 2.091 58.224 56.100 0.054 0.000 0.955 300 R CB -0.445 29.892 30.300 0.061 0.000 0.851 300 R HN 0.663 nan 8.270 nan 0.000 0.432 301 T N -1.813 112.722 114.554 -0.033 0.000 3.067 301 T HA 0.094 4.438 4.350 -0.011 0.000 0.261 301 T C 1.101 175.708 174.700 -0.155 0.000 1.110 301 T CA 0.475 62.522 62.100 -0.088 0.000 1.113 301 T CB 0.271 69.083 68.868 -0.094 0.000 0.917 301 T HN 0.013 nan 8.240 nan 0.000 0.499 302 K N 0.555 120.856 120.400 -0.166 0.000 2.564 302 K HA 0.376 4.689 4.320 -0.011 0.000 0.205 302 K C 1.511 178.088 176.600 -0.038 0.000 1.053 302 K CA -0.240 55.935 56.287 -0.187 0.000 1.072 302 K CB 0.617 32.872 32.500 -0.409 0.000 0.822 302 K HN 0.244 nan 8.250 nan 0.000 0.497 303 R N 2.148 122.639 120.500 -0.015 0.000 2.143 303 R HA -0.200 4.134 4.340 -0.011 0.000 0.239 303 R C 1.005 177.322 176.300 0.027 0.000 1.126 303 R CA 2.450 58.562 56.100 0.020 0.000 0.927 303 R CB -0.251 30.062 30.300 0.023 0.000 0.860 303 R HN 0.037 nan 8.270 nan 0.000 0.433 304 D N -1.312 119.102 120.400 0.024 0.000 2.178 304 D HA -0.136 4.498 4.640 -0.011 0.000 0.202 304 D C 1.526 177.837 176.300 0.018 0.000 0.974 304 D CA 1.125 55.134 54.000 0.015 0.000 0.841 304 D CB -0.476 40.329 40.800 0.009 0.000 0.953 304 D HN 0.399 nan 8.370 nan 0.000 0.478 305 W N 1.364 122.571 121.300 -0.155 0.000 2.355 305 W HA -0.118 4.535 4.660 -0.012 0.000 0.309 305 W C 1.944 178.333 176.519 -0.216 0.000 1.206 305 W CA 1.156 58.376 57.345 -0.208 0.000 1.284 305 W CB -0.311 28.973 29.460 -0.293 0.000 1.145 305 W HN -0.089 nan 8.180 nan 0.000 0.502 306 L N -0.473 120.795 121.223 0.074 0.000 2.017 306 L HA -0.268 4.065 4.340 -0.011 0.000 0.208 306 L C 2.327 179.142 176.870 -0.092 0.000 1.073 306 L CA 1.363 56.179 54.840 -0.039 0.000 0.745 306 L CB -1.444 40.628 42.059 0.022 0.000 0.894 306 L HN -0.151 nan 8.230 nan 0.000 0.432 307 V N 0.186 120.069 119.914 -0.052 0.000 2.282 307 V HA -0.368 3.745 4.120 -0.011 0.000 0.249 307 V C 2.574 178.611 176.094 -0.095 0.000 1.057 307 V CA 2.173 64.446 62.300 -0.044 0.000 1.032 307 V CB -0.593 31.220 31.823 -0.018 0.000 0.645 307 V HN 0.454 nan 8.190 nan 0.000 0.447 308 K N -0.565 119.737 120.400 -0.162 0.000 2.147 308 K HA -0.193 4.120 4.320 -0.011 0.000 0.205 308 K C 2.057 178.507 176.600 -0.250 0.000 1.049 308 K CA 1.166 57.330 56.287 -0.204 0.000 0.936 308 K CB -0.057 32.292 32.500 -0.252 0.000 0.722 308 K HN 0.368 nan 8.250 nan 0.000 0.446 309 Q N 0.718 120.309 119.800 -0.349 0.000 2.482 309 Q HA -0.008 4.325 4.340 -0.011 0.000 0.209 309 Q C -0.430 175.542 176.000 -0.047 0.000 0.961 309 Q CA 0.389 56.039 55.803 -0.254 0.000 0.945 309 Q CB 0.170 28.695 28.738 -0.354 0.000 1.012 309 Q HN 0.286 nan 8.270 nan 0.000 0.515 310 R N -0.239 120.234 120.500 -0.046 0.000 3.333 310 R HA -0.252 4.082 4.340 -0.011 0.000 0.256 310 R C 0.933 177.273 176.300 0.065 0.000 1.010 310 R CA 0.238 56.346 56.100 0.012 0.000 0.680 310 R CB -2.706 27.604 30.300 0.016 0.000 1.102 310 R HN 0.472 nan 8.270 nan 0.000 0.440 311 G N 0.419 109.255 108.800 0.060 0.000 2.634 311 G HA2 -0.388 3.565 3.960 -0.011 0.000 0.309 311 G HA3 -0.388 3.565 3.960 -0.011 0.000 0.309 311 G C 0.587 175.518 174.900 0.051 0.000 1.265 311 G CA 0.699 45.833 45.100 0.055 0.000 0.998 311 G HN 0.445 nan 8.290 nan 0.000 0.551 312 W N 1.024 122.405 121.300 0.134 0.000 2.525 312 W HA 0.153 4.809 4.660 -0.007 0.000 0.259 312 W C 2.390 178.947 176.519 0.064 0.000 1.253 312 W CA 0.852 58.232 57.345 0.059 0.000 1.262 312 W CB -0.109 29.347 29.460 -0.007 0.000 1.122 312 W HN 0.425 nan 8.180 nan 0.000 0.607 313 D N -0.443 120.091 120.400 0.223 0.000 2.144 313 D HA -0.141 4.492 4.640 -0.011 0.000 0.199 313 D C 2.409 178.746 176.300 0.061 0.000 0.984 313 D CA 1.819 55.895 54.000 0.127 0.000 0.834 313 D CB -0.983 39.869 40.800 0.086 0.000 0.955 313 D HN 0.245 nan 8.370 nan 0.000 0.465 314 G N 0.020 108.853 108.800 0.056 0.000 2.418 314 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.217 314 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.217 314 G C 1.511 176.219 174.900 -0.321 0.000 1.158 314 G CA 0.374 45.494 45.100 0.032 0.000 0.771 314 G HN 0.259 nan 8.290 nan 0.000 0.545 315 F N 1.419 120.804 119.950 -0.943 0.000 2.069 315 F HA -0.145 4.376 4.527 -0.011 0.000 0.298 315 F C 2.723 178.336 175.800 -0.310 0.000 1.113 315 F CA 1.788 59.027 58.000 -1.268 0.000 1.214 315 F CB -0.430 38.015 39.000 -0.925 0.000 0.978 315 F HN 0.006 nan 8.300 nan 0.000 0.474 316 V N 0.292 120.230 119.914 0.040 0.000 2.332 316 V HA -0.307 3.807 4.120 -0.011 0.000 0.248 316 V C 2.340 178.424 176.094 -0.017 0.000 1.055 316 V CA 2.257 64.593 62.300 0.059 0.000 1.038 316 V CB -0.784 31.128 31.823 0.149 0.000 0.651 316 V HN 0.359 nan 8.190 nan 0.000 0.450 317 E N -0.014 120.156 120.200 -0.051 0.000 2.047 317 E HA -0.221 4.122 4.350 -0.011 0.000 0.191 317 E C 1.915 178.476 176.600 -0.065 0.000 0.987 317 E CA 1.460 57.831 56.400 -0.047 0.000 0.799 317 E CB -0.445 29.236 29.700 -0.032 0.000 0.752 317 E HN 0.493 nan 8.360 nan 0.000 0.449 318 F N -0.263 119.495 119.950 -0.320 0.000 2.126 318 F HA -0.100 4.420 4.527 -0.012 0.000 0.299 318 F C 1.401 176.906 175.800 -0.490 0.000 1.096 318 F CA 1.409 59.143 58.000 -0.443 0.000 1.255 318 F CB -0.224 38.348 39.000 -0.714 0.000 0.997 318 F HN 0.050 nan 8.300 nan 0.000 0.479 319 F N -1.378 118.421 119.950 -0.251 0.000 2.692 319 F HA 0.086 4.607 4.527 -0.010 0.000 0.303 319 F C 0.487 176.173 175.800 -0.189 0.000 1.114 319 F CA -0.281 57.545 58.000 -0.289 0.000 1.361 319 F CB -0.835 37.944 39.000 -0.368 0.000 1.063 319 F HN -0.120 nan 8.300 nan 0.000 0.550 320 H N 1.446 120.454 119.070 -0.104 0.000 2.848 320 H HA 0.355 4.904 4.556 -0.012 0.000 0.317 320 H C -0.443 174.839 175.328 -0.076 0.000 1.046 320 H CA -0.526 55.480 56.048 -0.070 0.000 1.470 320 H CB 0.633 30.354 29.762 -0.069 0.000 1.483 320 H HN -0.009 nan 8.280 nan 0.000 0.548 321 V N 2.195 121.793 119.914 -0.526 0.000 2.680 321 V HA 0.577 4.690 4.120 -0.011 0.000 0.309 321 V C -0.135 175.683 176.094 -0.459 0.000 1.052 321 V CA -1.010 61.073 62.300 -0.361 0.000 0.908 321 V CB 2.076 33.788 31.823 -0.185 0.000 1.001 321 V HN 0.771 nan 8.190 nan 0.000 0.431 322 E N 0.000 120.045 120.200 -0.259 0.000 2.725 322 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 322 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 322 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440