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 3ehj_1_A DATA FIRST_RESID 163 DATA SEQUENCE KLEDANERIA ELVKLEERQR XARDLVDTLG QKLSLXGLKS DLARKLIYKD DATA SEQUENCE PEQAARELKS VQQTARTSLN EVRKIVSSXK GIRLKDELIN IKQILEAADI DATA SEQUENCE XFIYEEEKWP ENISLLNENI LSXCLKEAVT NVVKHSQAKT CRVDIQQLWK DATA SEQUENCE EVVITVSDDG TFKGEENSFX XXHGLLGXRE RLEFANGSLH IDTENGTKLT DATA SEQUENCE XAIPNN 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 163 K HA 0.000 nan 4.320 nan 0.000 0.191 163 K C 0.000 176.600 176.600 0.000 0.000 0.988 163 K CA 0.000 56.287 56.287 0.000 0.000 0.838 163 K CB 0.000 nan 32.500 nan 0.000 1.064 164 L N 1.152 122.376 121.223 0.000 0.000 2.049 164 L HA 0.423 4.764 4.340 0.001 0.000 0.203 164 L C 2.858 179.728 176.870 0.000 0.000 1.074 164 L CA 3.225 58.065 54.840 0.000 0.000 0.749 164 L CB -1.940 nan 42.059 nan 0.000 0.907 164 L HN 0.916 nan 8.230 nan 0.000 0.439 165 E N 1.719 121.919 120.200 0.000 0.000 2.055 165 E HA -0.433 3.917 4.350 0.001 0.000 0.209 165 E C 1.728 178.328 176.600 0.000 0.000 1.036 165 E CA 2.303 58.703 56.400 -0.000 0.000 0.849 165 E CB -1.887 nan 29.700 nan 0.000 0.767 165 E HN 0.997 nan 8.360 nan 0.000 0.461 166 D N 0.059 120.459 120.400 0.000 0.000 2.228 166 D HA 0.077 4.718 4.640 0.001 0.000 0.203 166 D C 1.946 178.247 176.300 0.001 0.000 0.988 166 D CA 1.846 55.846 54.000 0.000 0.000 0.864 166 D CB -0.231 40.569 40.800 0.000 0.000 0.928 166 D HN 0.584 nan 8.370 nan 0.000 0.469 167 A N 0.893 123.713 122.820 0.001 0.000 1.877 167 A HA -0.203 4.118 4.320 0.001 0.000 0.216 167 A C 2.074 179.658 177.584 0.001 0.000 1.186 167 A CA 1.503 53.540 52.037 0.001 0.000 0.620 167 A CB -0.466 18.534 19.000 0.001 0.000 0.822 167 A HN 0.179 nan 8.150 nan 0.000 0.443 168 N N -0.525 118.176 118.700 0.001 0.000 2.416 168 N HA 0.013 4.754 4.740 0.001 0.000 0.177 168 N C 1.724 177.235 175.510 0.001 0.000 1.036 168 N CA 1.345 54.395 53.050 0.001 0.000 0.901 168 N CB -0.330 38.157 38.487 0.000 0.000 0.976 168 N HN 0.711 nan 8.380 nan 0.000 0.444 169 E N 1.470 121.670 120.200 0.000 0.000 2.152 169 E HA -0.105 4.246 4.350 0.001 0.000 0.192 169 E C 2.025 178.625 176.600 0.001 0.000 0.983 169 E CA 0.997 57.397 56.400 0.000 0.000 0.818 169 E CB -0.457 29.243 29.700 0.000 0.000 0.758 169 E HN 0.343 nan 8.360 nan 0.000 0.467 170 R N -0.676 119.825 120.500 0.001 0.000 2.093 170 R HA 0.148 4.489 4.340 0.001 0.000 0.224 170 R C 2.434 178.735 176.300 0.002 0.000 1.101 170 R CA 0.951 57.052 56.100 0.002 0.000 0.979 170 R CB -0.268 30.033 30.300 0.002 0.000 0.877 170 R HN 0.446 nan 8.270 nan 0.000 0.441 171 I N 0.726 121.297 120.570 0.002 0.000 2.286 171 I HA -0.222 3.949 4.170 0.001 0.000 0.248 171 I C 2.406 178.525 176.117 0.002 0.000 1.115 171 I CA 1.205 62.506 61.300 0.002 0.000 1.392 171 I CB -0.328 37.673 38.000 0.002 0.000 1.065 171 I HN 0.266 nan 8.210 nan 0.000 0.418 172 A N 0.825 123.646 122.820 0.002 0.000 2.024 172 A HA -0.225 4.096 4.320 0.001 0.000 0.220 172 A C 2.097 179.683 177.584 0.002 0.000 1.164 172 A CA 1.946 53.984 52.037 0.001 0.000 0.643 172 A CB -0.473 18.527 19.000 0.000 0.000 0.806 172 A HN 0.582 nan 8.150 nan 0.000 0.451 173 E N -0.731 119.470 120.200 0.002 0.000 2.127 173 E HA 0.111 4.462 4.350 0.001 0.000 0.191 173 E C 1.660 178.263 176.600 0.004 0.000 0.964 173 E CA 0.389 56.791 56.400 0.003 0.000 0.832 173 E CB -0.266 29.436 29.700 0.003 0.000 0.790 173 E HN 0.419 nan 8.360 nan 0.000 0.465 174 L N 1.256 122.482 121.223 0.004 0.000 2.191 174 L HA -0.141 4.200 4.340 0.001 0.000 0.212 174 L C 2.223 179.096 176.870 0.006 0.000 1.103 174 L CA 0.749 55.592 54.840 0.005 0.000 0.769 174 L CB -0.132 41.930 42.059 0.004 0.000 0.908 174 L HN 0.035 nan 8.230 nan 0.000 0.438 175 V N -0.641 119.276 119.914 0.005 0.000 2.594 175 V HA -0.303 3.818 4.120 0.001 0.000 0.253 175 V C 2.332 178.430 176.094 0.007 0.000 1.069 175 V CA 1.552 63.855 62.300 0.006 0.000 1.082 175 V CB -0.616 31.210 31.823 0.005 0.000 0.680 175 V HN 0.442 nan 8.190 nan 0.000 0.469 176 K N -0.392 120.012 120.400 0.007 0.000 2.362 176 K HA -0.089 4.232 4.320 0.001 0.000 0.200 176 K C 1.831 178.437 176.600 0.010 0.000 1.046 176 K CA 0.675 56.966 56.287 0.008 0.000 0.952 176 K CB -0.184 32.320 32.500 0.007 0.000 0.753 176 K HN 0.259 nan 8.250 nan 0.000 0.466 177 L N 1.485 122.714 121.223 0.009 0.000 2.261 177 L HA -0.166 4.175 4.340 0.001 0.000 0.216 177 L C 1.771 178.649 176.870 0.012 0.000 1.114 177 L CA 1.618 56.464 54.840 0.011 0.000 0.777 177 L CB -0.645 41.420 42.059 0.009 0.000 0.910 177 L HN 0.170 nan 8.230 nan 0.000 0.440 178 E N -0.739 119.468 120.200 0.012 0.000 2.077 178 E HA -0.197 4.154 4.350 0.001 0.000 0.193 178 E C 2.058 178.668 176.600 0.017 0.000 0.989 178 E CA 1.269 57.677 56.400 0.014 0.000 0.800 178 E CB 0.079 29.787 29.700 0.013 0.000 0.746 178 E HN 0.465 nan 8.360 nan 0.000 0.452 179 E N 0.265 120.475 120.200 0.018 0.000 2.076 179 E HA -0.084 4.267 4.350 0.001 0.000 0.190 179 E C 2.107 178.721 176.600 0.023 0.000 0.979 179 E CA 0.512 56.925 56.400 0.022 0.000 0.807 179 E CB -0.136 29.577 29.700 0.022 0.000 0.761 179 E HN 0.202 nan 8.360 nan 0.000 0.454 180 R N 0.783 121.295 120.500 0.019 0.000 2.105 180 R HA -0.190 4.151 4.340 0.001 0.000 0.239 180 R C 2.418 178.730 176.300 0.020 0.000 1.135 180 R CA 1.598 57.710 56.100 0.019 0.000 0.967 180 R CB -0.162 30.147 30.300 0.016 0.000 0.861 180 R HN 0.062 nan 8.270 nan 0.000 0.442 181 Q N 1.010 120.821 119.800 0.018 0.000 2.119 181 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 181 Q C 0.799 176.811 176.000 0.021 0.000 0.972 181 Q CA 1.233 57.047 55.803 0.018 0.000 0.847 181 Q CB -0.010 28.737 28.738 0.016 0.000 0.903 181 Q HN 0.086 nan 8.270 nan 0.000 0.433 185 R N 1.005 121.520 120.500 0.024 0.000 2.091 185 R HA -0.123 4.217 4.340 0.001 0.000 0.238 185 R C 1.133 177.447 176.300 0.024 0.000 1.136 185 R CA 1.672 57.785 56.100 0.022 0.000 0.959 185 R CB -0.391 29.921 30.300 0.019 0.000 0.856 185 R HN 0.509 nan 8.270 nan 0.000 0.437 186 D N 0.965 121.382 120.400 0.029 0.000 2.123 186 D HA -0.133 4.508 4.640 0.001 0.000 0.196 186 D C 2.049 178.373 176.300 0.041 0.000 0.992 186 D CA 1.105 55.124 54.000 0.031 0.000 0.833 186 D CB -0.203 40.621 40.800 0.039 0.000 0.954 186 D HN 0.189 nan 8.370 nan 0.000 0.455 187 L N 0.328 121.581 121.223 0.051 0.000 2.046 187 L HA -0.141 4.200 4.340 0.001 0.000 0.208 187 L C 2.594 179.495 176.870 0.052 0.000 1.077 187 L CA 0.588 55.468 54.840 0.066 0.000 0.747 187 L CB -0.490 41.606 42.059 0.061 0.000 0.896 187 L HN -0.061 nan 8.230 nan 0.000 0.432 188 V N -0.077 119.859 119.914 0.036 0.000 2.287 188 V HA -0.313 3.808 4.120 0.001 0.000 0.248 188 V C 2.157 178.263 176.094 0.021 0.000 1.053 188 V CA 2.018 64.334 62.300 0.027 0.000 1.027 188 V CB -0.575 31.261 31.823 0.020 0.000 0.646 188 V HN 0.436 nan 8.190 nan 0.000 0.447 189 D N -0.128 120.281 120.400 0.015 0.000 2.117 189 D HA -0.133 4.508 4.640 0.001 0.000 0.197 189 D C 2.302 178.597 176.300 -0.009 0.000 0.987 189 D CA 1.901 55.901 54.000 0.001 0.000 0.829 189 D CB -0.439 40.358 40.800 -0.005 0.000 0.961 189 D HN 0.419 nan 8.370 nan 0.000 0.460 190 T N 1.078 115.631 114.554 -0.001 0.000 2.737 190 T HA -0.029 4.322 4.350 0.001 0.000 0.265 190 T C 2.243 176.947 174.700 0.007 0.000 1.038 190 T CA 0.438 62.521 62.100 -0.029 0.000 1.144 190 T CB -0.275 68.584 68.868 -0.015 0.000 0.866 190 T HN 0.107 nan 8.240 nan 0.000 0.434 191 L N 0.797 122.052 121.223 0.053 0.000 2.042 191 L HA -0.070 4.271 4.340 0.001 0.000 0.210 191 L C 3.001 179.888 176.870 0.028 0.000 1.076 191 L CA 1.416 56.292 54.840 0.060 0.000 0.749 191 L CB -1.145 40.950 42.059 0.060 0.000 0.893 191 L HN 0.371 nan 8.230 nan 0.000 0.432 192 G N -0.835 107.974 108.800 0.014 0.000 2.459 192 G HA2 -0.343 3.618 3.960 0.001 0.000 0.217 192 G HA3 -0.343 3.618 3.960 0.001 0.000 0.217 192 G C 1.491 176.389 174.900 -0.005 0.000 1.183 192 G CA 0.713 45.816 45.100 0.005 0.000 0.776 192 G HN 0.363 nan 8.290 nan 0.000 0.552 193 Q N 0.260 120.049 119.800 -0.019 0.000 2.124 193 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 193 Q C 2.313 178.296 176.000 -0.028 0.000 0.977 193 Q CA 1.301 57.084 55.803 -0.033 0.000 0.850 193 Q CB -0.151 28.551 28.738 -0.061 0.000 0.901 193 Q HN 0.308 nan 8.270 nan 0.000 0.429 194 K N 0.540 120.931 120.400 -0.016 0.000 2.167 194 K HA -0.043 4.278 4.320 0.001 0.000 0.203 194 K C 2.249 178.856 176.600 0.012 0.000 1.052 194 K CA 0.301 56.590 56.287 0.003 0.000 0.956 194 K CB -0.342 32.186 32.500 0.047 0.000 0.735 194 K HN 0.251 nan 8.250 nan 0.000 0.451 195 L N 1.282 122.513 121.223 0.014 0.000 2.012 195 L HA -0.228 4.113 4.340 0.001 0.000 0.210 195 L C 2.302 179.173 176.870 0.003 0.000 1.073 195 L CA 1.366 56.212 54.840 0.011 0.000 0.748 195 L CB -0.260 41.806 42.059 0.012 0.000 0.891 195 L HN 0.066 nan 8.230 nan 0.000 0.431 196 S N -0.422 115.276 115.700 -0.003 0.000 2.359 196 S HA -0.136 4.335 4.470 0.001 0.000 0.224 196 S C 0.879 175.473 174.600 -0.009 0.000 1.035 196 S CA 0.691 58.886 58.200 -0.007 0.000 1.018 196 S CB -0.409 62.783 63.200 -0.013 0.000 0.876 196 S HN 0.244 nan 8.310 nan 0.000 0.448 200 L N 0.947 122.165 121.223 -0.007 0.000 2.017 200 L HA -0.005 4.336 4.340 0.001 0.000 0.208 200 L C 2.851 179.715 176.870 -0.009 0.000 1.073 200 L CA 1.818 56.653 54.840 -0.009 0.000 0.745 200 L CB -0.596 41.456 42.059 -0.011 0.000 0.894 200 L HN 0.218 nan 8.230 nan 0.000 0.432 201 K N 0.092 120.487 120.400 -0.009 0.000 2.057 201 K HA -0.166 4.155 4.320 0.001 0.000 0.207 201 K C 2.321 178.915 176.600 -0.011 0.000 1.049 201 K CA 1.779 58.060 56.287 -0.010 0.000 0.931 201 K CB -0.165 32.329 32.500 -0.009 0.000 0.714 201 K HN 0.344 nan 8.250 nan 0.000 0.440 202 S N 0.822 116.516 115.700 -0.010 0.000 2.399 202 S HA -0.194 4.277 4.470 0.001 0.000 0.231 202 S C 1.691 176.284 174.600 -0.013 0.000 1.022 202 S CA 1.788 59.981 58.200 -0.012 0.000 0.983 202 S CB -0.198 62.997 63.200 -0.009 0.000 0.803 202 S HN 0.232 nan 8.310 nan 0.000 0.480 203 D N 0.711 121.106 120.400 -0.009 0.000 2.117 203 D HA -0.029 4.612 4.640 0.001 0.000 0.198 203 D C 1.858 178.153 176.300 -0.008 0.000 0.982 203 D CA 0.925 54.920 54.000 -0.007 0.000 0.828 203 D CB -0.263 40.534 40.800 -0.005 0.000 0.967 203 D HN 0.342 nan 8.370 nan 0.000 0.464 204 L N 0.456 121.673 121.223 -0.010 0.000 2.046 204 L HA 0.018 4.358 4.340 0.001 0.000 0.208 204 L C 2.065 178.926 176.870 -0.015 0.000 1.077 204 L CA 1.946 56.780 54.840 -0.010 0.000 0.747 204 L CB -1.057 40.995 42.059 -0.011 0.000 0.896 204 L HN 0.053 nan 8.230 nan 0.000 0.432 205 A N -0.281 122.527 122.820 -0.021 0.000 1.883 205 A HA -0.286 4.035 4.320 0.001 0.000 0.217 205 A C 2.557 180.115 177.584 -0.042 0.000 1.186 205 A CA 2.009 54.028 52.037 -0.031 0.000 0.624 205 A CB -0.718 18.263 19.000 -0.031 0.000 0.822 205 A HN 0.510 nan 8.150 nan 0.000 0.444 206 R N -0.058 120.422 120.500 -0.034 0.000 2.080 206 R HA -0.171 4.170 4.340 0.001 0.000 0.236 206 R C 1.996 178.282 176.300 -0.025 0.000 1.137 206 R CA 2.022 58.100 56.100 -0.036 0.000 0.943 206 R CB -0.285 30.005 30.300 -0.016 0.000 0.846 206 R HN 0.514 nan 8.270 nan 0.000 0.431 207 K N 0.024 120.421 120.400 -0.005 0.000 2.442 207 K HA -0.100 4.221 4.320 0.001 0.000 0.199 207 K C 1.489 178.098 176.600 0.015 0.000 1.044 207 K CA 0.781 57.078 56.287 0.015 0.000 0.941 207 K CB 0.085 32.593 32.500 0.013 0.000 0.759 207 K HN 0.307 nan 8.250 nan 0.000 0.472 208 L N 0.172 121.386 121.223 -0.015 0.000 2.693 208 L HA 0.149 4.490 4.340 0.001 0.000 0.235 208 L C 1.563 178.395 176.870 -0.063 0.000 1.127 208 L CA -0.095 54.734 54.840 -0.019 0.000 0.914 208 L CB 0.088 42.135 42.059 -0.021 0.000 1.193 208 L HN 0.121 nan 8.230 nan 0.000 0.502 209 I N -0.443 120.036 120.570 -0.152 0.000 2.236 209 I HA -0.363 3.808 4.170 0.001 0.000 0.249 209 I C 1.944 177.825 176.117 -0.393 0.000 1.102 209 I CA 2.100 63.197 61.300 -0.339 0.000 1.365 209 I CB -0.141 37.523 38.000 -0.560 0.000 1.051 209 I HN 0.281 nan 8.210 nan 0.000 0.420 210 Y N -0.369 119.929 120.300 -0.002 0.000 2.422 210 Y HA 0.076 4.627 4.550 0.001 0.000 0.291 210 Y C 2.394 178.293 175.900 -0.002 0.000 1.144 210 Y CA 0.157 58.256 58.100 -0.002 0.000 1.208 210 Y CB -0.543 37.916 38.460 -0.002 0.000 1.195 210 Y HN -0.182 nan 8.280 nan 0.000 0.535 211 K N -0.196 120.292 120.400 0.147 0.000 2.074 211 K HA -0.177 4.143 4.320 0.001 0.000 0.209 211 K C -0.088 176.537 176.600 0.042 0.000 1.048 211 K CA 1.962 58.295 56.287 0.077 0.000 0.926 211 K CB 0.032 32.566 32.500 0.056 0.000 0.713 211 K HN 0.047 nan 8.250 nan 0.000 0.444 212 D N -2.003 118.409 120.400 0.020 0.000 3.118 212 D HA 0.092 4.732 4.640 0.001 0.000 0.259 212 D C -2.286 174.003 176.300 -0.018 0.000 1.292 212 D CA -1.359 52.642 54.000 0.002 0.000 0.784 212 D CB 0.836 41.637 40.800 0.000 0.000 1.413 212 D HN -0.170 nan 8.370 nan 0.000 0.583 213 P HA -0.154 nan 4.420 nan 0.000 0.215 213 P C 1.169 178.447 177.300 -0.035 0.000 1.153 213 P CA 1.064 64.136 63.100 -0.047 0.000 0.853 213 P CB 0.682 32.357 31.700 -0.042 0.000 0.788 214 E N -0.551 119.636 120.200 -0.021 0.000 2.106 214 E HA -0.212 4.139 4.350 0.001 0.000 0.192 214 E C 2.287 178.876 176.600 -0.019 0.000 0.984 214 E CA 0.873 57.263 56.400 -0.018 0.000 0.806 214 E CB -0.281 29.412 29.700 -0.012 0.000 0.750 214 E HN 0.128 nan 8.360 nan 0.000 0.458 215 Q N 0.546 120.336 119.800 -0.018 0.000 2.167 215 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 215 Q C 1.873 177.860 176.000 -0.023 0.000 0.970 215 Q CA 1.520 57.312 55.803 -0.017 0.000 0.855 215 Q CB -0.253 28.477 28.738 -0.014 0.000 0.911 215 Q HN 0.250 nan 8.270 nan 0.000 0.438 216 A N 0.330 123.132 122.820 -0.031 0.000 1.883 216 A HA -0.123 4.198 4.320 0.001 0.000 0.217 216 A C 2.285 179.849 177.584 -0.035 0.000 1.186 216 A CA 2.033 54.046 52.037 -0.040 0.000 0.624 216 A CB -1.212 17.750 19.000 -0.063 0.000 0.822 216 A HN 0.506 nan 8.150 nan 0.000 0.444 217 A N -0.532 122.269 122.820 -0.033 0.000 1.933 217 A HA -0.140 4.180 4.320 0.001 0.000 0.218 217 A C 2.253 179.824 177.584 -0.021 0.000 1.175 217 A CA 1.485 53.505 52.037 -0.027 0.000 0.628 217 A CB -0.440 18.545 19.000 -0.025 0.000 0.814 217 A HN 0.555 nan 8.150 nan 0.000 0.444 218 R N -0.505 119.983 120.500 -0.019 0.000 2.073 218 R HA -0.107 4.234 4.340 0.001 0.000 0.234 218 R C 2.094 178.385 176.300 -0.015 0.000 1.134 218 R CA 1.382 57.473 56.100 -0.016 0.000 0.952 218 R CB -0.307 29.984 30.300 -0.015 0.000 0.850 218 R HN 0.461 nan 8.270 nan 0.000 0.433 219 E N 0.949 121.139 120.200 -0.017 0.000 2.085 219 E HA -0.185 4.165 4.350 0.001 0.000 0.194 219 E C 2.120 178.712 176.600 -0.014 0.000 0.994 219 E CA 1.094 57.485 56.400 -0.015 0.000 0.801 219 E CB -0.228 29.462 29.700 -0.017 0.000 0.743 219 E HN 0.369 nan 8.360 nan 0.000 0.453 220 L N 0.465 121.678 121.223 -0.017 0.000 2.093 220 L HA -0.132 4.208 4.340 0.001 0.000 0.208 220 L C 2.608 179.472 176.870 -0.011 0.000 1.085 220 L CA 1.022 55.853 54.840 -0.015 0.000 0.755 220 L CB -0.321 41.726 42.059 -0.020 0.000 0.904 220 L HN 0.070 nan 8.230 nan 0.000 0.435 221 K N -0.421 119.972 120.400 -0.011 0.000 2.097 221 K HA -0.184 4.136 4.320 0.001 0.000 0.206 221 K C 2.443 179.040 176.600 -0.005 0.000 1.049 221 K CA 1.492 57.774 56.287 -0.008 0.000 0.933 221 K CB -0.026 32.468 32.500 -0.009 0.000 0.717 221 K HN 0.104 nan 8.250 nan 0.000 0.442 222 S N 0.103 115.799 115.700 -0.006 0.000 2.368 222 S HA -0.103 4.368 4.470 0.001 0.000 0.225 222 S C 1.891 176.493 174.600 0.003 0.000 1.030 222 S CA 1.226 59.425 58.200 -0.002 0.000 0.999 222 S CB -0.146 63.050 63.200 -0.005 0.000 0.844 222 S HN 0.142 nan 8.310 nan 0.000 0.459 223 V N 1.897 121.811 119.914 0.000 0.000 2.332 223 V HA -0.174 3.947 4.120 0.001 0.000 0.248 223 V C 2.754 178.853 176.094 0.008 0.000 1.055 223 V CA 2.262 64.564 62.300 0.004 0.000 1.038 223 V CB -1.007 30.816 31.823 -0.001 0.000 0.651 223 V HN 0.519 nan 8.190 nan 0.000 0.450 224 Q N 0.289 120.091 119.800 0.004 0.000 2.030 224 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 224 Q C 2.205 178.211 176.000 0.009 0.000 0.986 224 Q CA 2.131 57.937 55.803 0.005 0.000 0.843 224 Q CB -0.539 28.199 28.738 0.000 0.000 0.904 224 Q HN 0.591 nan 8.270 nan 0.000 0.420 225 Q N -0.710 119.096 119.800 0.010 0.000 2.096 225 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 225 Q C 2.033 178.051 176.000 0.029 0.000 0.982 225 Q CA 2.344 58.156 55.803 0.014 0.000 0.850 225 Q CB -0.600 28.145 28.738 0.012 0.000 0.901 225 Q HN 0.508 nan 8.270 nan 0.000 0.422 226 T N -0.159 114.417 114.554 0.037 0.000 2.777 226 T HA -0.112 4.239 4.350 0.001 0.000 0.266 226 T C 1.674 176.416 174.700 0.069 0.000 1.040 226 T CA 1.167 63.305 62.100 0.064 0.000 1.141 226 T CB -0.408 68.490 68.868 0.050 0.000 0.868 226 T HN 0.429 nan 8.240 nan 0.000 0.444 227 A N 1.604 124.449 122.820 0.041 0.000 1.873 227 A HA -0.070 4.251 4.320 0.001 0.000 0.215 227 A C 2.368 179.964 177.584 0.021 0.000 1.186 227 A CA 1.374 53.431 52.037 0.034 0.000 0.616 227 A CB -0.487 18.525 19.000 0.021 0.000 0.823 227 A HN 0.358 nan 8.150 nan 0.000 0.442 228 R N -0.799 119.708 120.500 0.011 0.000 2.080 228 R HA -0.130 4.211 4.340 0.001 0.000 0.236 228 R C 2.640 178.924 176.300 -0.026 0.000 1.137 228 R CA 2.160 58.256 56.100 -0.007 0.000 0.943 228 R CB -0.649 29.646 30.300 -0.007 0.000 0.846 228 R HN 0.737 nan 8.270 nan 0.000 0.431 229 T N -1.884 112.661 114.554 -0.015 0.000 2.904 229 T HA -0.016 4.335 4.350 0.001 0.000 0.267 229 T C 2.000 176.601 174.700 -0.164 0.000 1.059 229 T CA 1.530 63.589 62.100 -0.068 0.000 1.137 229 T CB -0.073 68.784 68.868 -0.019 0.000 0.879 229 T HN 0.046 nan 8.240 nan 0.000 0.467 230 S N 1.692 117.376 115.700 -0.027 0.000 2.356 230 S HA 0.076 4.547 4.470 0.001 0.000 0.223 230 S C 1.947 176.484 174.600 -0.105 0.000 1.032 230 S CA 1.428 59.625 58.200 -0.006 0.000 1.005 230 S CB -0.582 62.743 63.200 0.209 0.000 0.867 230 S HN 0.478 nan 8.310 nan 0.000 0.449 231 L N 1.791 122.984 121.223 -0.049 0.000 2.083 231 L HA -0.150 4.191 4.340 0.001 0.000 0.209 231 L C 2.153 178.967 176.870 -0.095 0.000 1.083 231 L CA 0.879 55.689 54.840 -0.051 0.000 0.752 231 L CB -0.817 41.228 42.059 -0.023 0.000 0.899 231 L HN 0.252 nan 8.230 nan 0.000 0.433 232 N N -0.082 118.544 118.700 -0.123 0.000 2.149 232 N HA -0.178 4.563 4.740 0.001 0.000 0.188 232 N C 1.774 177.163 175.510 -0.202 0.000 1.019 232 N CA 1.180 54.147 53.050 -0.138 0.000 0.857 232 N CB -0.206 38.207 38.487 -0.123 0.000 0.997 232 N HN 0.368 nan 8.380 nan 0.000 0.426 233 E N 0.440 120.417 120.200 -0.371 0.000 2.107 233 E HA -0.005 4.345 4.350 0.001 0.000 0.191 233 E C 2.218 178.695 176.600 -0.206 0.000 0.982 233 E CA 0.322 56.475 56.400 -0.411 0.000 0.809 233 E CB -0.409 28.719 29.700 -0.955 0.000 0.756 233 E HN 0.128 nan 8.360 nan 0.000 0.459 234 V N 1.483 121.303 119.914 -0.156 0.000 2.307 234 V HA -0.209 3.912 4.120 0.001 0.000 0.245 234 V C 2.590 178.662 176.094 -0.036 0.000 1.045 234 V CA 1.612 63.886 62.300 -0.043 0.000 1.024 234 V CB -0.508 31.313 31.823 -0.002 0.000 0.651 234 V HN 0.188 nan 8.190 nan 0.000 0.449 235 R N 0.660 121.130 120.500 -0.049 0.000 2.165 235 R HA -0.268 4.073 4.340 0.001 0.000 0.254 235 R C 2.263 178.547 176.300 -0.027 0.000 1.153 235 R CA 2.206 58.285 56.100 -0.034 0.000 0.971 235 R CB -0.198 30.076 30.300 -0.042 0.000 0.878 235 R HN 0.583 nan 8.270 nan 0.000 0.449 236 K N -0.757 119.622 120.400 -0.035 0.000 2.288 236 K HA -0.063 4.258 4.320 0.001 0.000 0.201 236 K C 1.874 178.468 176.600 -0.010 0.000 1.048 236 K CA 1.056 57.330 56.287 -0.023 0.000 0.956 236 K CB 0.147 32.630 32.500 -0.028 0.000 0.746 236 K HN 0.331 nan 8.250 nan 0.000 0.461 237 I N 0.508 121.074 120.570 -0.006 0.000 3.526 237 I HA -0.113 4.058 4.170 0.001 0.000 0.294 237 I C 1.997 178.120 176.117 0.010 0.000 1.229 237 I CA 0.094 61.399 61.300 0.008 0.000 1.408 237 I CB 0.266 38.278 38.000 0.019 0.000 1.127 237 I HN -0.207 nan 8.210 nan 0.000 0.439 238 V N 0.780 120.698 119.914 0.007 0.000 2.324 238 V HA -0.305 3.816 4.120 0.001 0.000 0.250 238 V C 2.505 178.604 176.094 0.009 0.000 1.060 238 V CA 2.439 64.746 62.300 0.010 0.000 1.042 238 V CB -0.796 31.032 31.823 0.008 0.000 0.650 238 V HN 0.401 nan 8.190 nan 0.000 0.450 239 S N 0.287 115.991 115.700 0.006 0.000 2.345 239 S HA -0.093 4.378 4.470 0.001 0.000 0.220 239 S C 1.336 175.940 174.600 0.007 0.000 1.031 239 S CA 1.157 59.361 58.200 0.005 0.000 0.996 239 S CB -0.286 62.916 63.200 0.003 0.000 0.882 239 S HN 0.785 nan 8.310 nan 0.000 0.445 243 G N 2.213 111.030 108.800 0.029 0.000 3.015 243 G HA2 0.632 4.593 3.960 0.001 0.000 0.281 243 G HA3 0.632 4.593 3.960 0.001 0.000 0.281 243 G C -1.013 173.908 174.900 0.034 0.000 1.386 243 G CA -0.978 44.142 45.100 0.034 0.000 0.959 243 G HN 0.457 nan 8.290 nan 0.000 0.522 244 I N 1.397 121.991 120.570 0.038 0.000 2.395 244 I HA 0.310 4.480 4.170 0.001 0.000 0.289 244 I C 0.233 176.384 176.117 0.057 0.000 1.023 244 I CA -0.921 60.403 61.300 0.040 0.000 1.350 244 I CB 1.064 39.087 38.000 0.038 0.000 1.409 244 I HN 0.106 nan 8.210 nan 0.000 0.507 245 R N 4.413 124.947 120.500 0.057 0.000 2.594 245 R HA 0.110 4.451 4.340 0.001 0.000 0.272 245 R C 0.774 177.143 176.300 0.116 0.000 1.074 245 R CA -0.632 55.518 56.100 0.084 0.000 1.105 245 R CB 0.490 30.827 30.300 0.062 0.000 1.008 245 R HN 0.565 nan 8.270 nan 0.000 0.472 246 L N 3.021 124.359 121.223 0.193 0.000 2.093 246 L HA -0.095 4.246 4.340 0.001 0.000 0.208 246 L C 1.852 178.900 176.870 0.297 0.000 1.085 246 L CA 1.868 56.873 54.840 0.274 0.000 0.755 246 L CB -0.272 41.998 42.059 0.352 0.000 0.904 246 L HN 0.557 nan 8.230 nan 0.000 0.435 247 K N -0.540 119.979 120.400 0.199 0.000 2.063 247 K HA -0.172 4.149 4.320 0.001 0.000 0.208 247 K C 1.647 178.225 176.600 -0.036 0.000 1.048 247 K CA 1.635 57.887 56.287 -0.057 0.000 0.928 247 K CB -0.198 32.157 32.500 -0.241 0.000 0.713 247 K HN 0.412 nan 8.250 nan 0.000 0.442 248 D N 0.333 120.731 120.400 -0.003 0.000 2.183 248 D HA -0.125 4.516 4.640 0.001 0.000 0.203 248 D C 1.795 178.089 176.300 -0.010 0.000 0.969 248 D CA 0.936 54.925 54.000 -0.018 0.000 0.842 248 D CB 0.085 40.880 40.800 -0.008 0.000 0.957 248 D HN 0.154 nan 8.370 nan 0.000 0.484 249 E N 0.631 120.846 120.200 0.025 0.000 2.208 249 E HA -0.077 4.274 4.350 0.001 0.000 0.193 249 E C 1.935 178.531 176.600 -0.007 0.000 0.988 249 E CA 0.136 56.545 56.400 0.016 0.000 0.828 249 E CB -0.194 29.535 29.700 0.047 0.000 0.763 249 E HN 0.153 nan 8.360 nan 0.000 0.478 250 L N 0.227 121.460 121.223 0.016 0.000 1.994 250 L HA -0.074 4.267 4.340 0.001 0.000 0.208 250 L C 2.083 178.869 176.870 -0.140 0.000 1.071 250 L CA 1.654 56.482 54.840 -0.021 0.000 0.745 250 L CB -0.448 41.637 42.059 0.044 0.000 0.892 250 L HN 0.200 nan 8.230 nan 0.000 0.431 251 I N 0.026 120.522 120.570 -0.124 0.000 2.194 251 I HA -0.347 3.823 4.170 0.001 0.000 0.246 251 I C 2.231 178.249 176.117 -0.165 0.000 1.093 251 I CA 1.642 62.852 61.300 -0.149 0.000 1.355 251 I CB -0.530 37.408 38.000 -0.103 0.000 1.046 251 I HN 0.434 nan 8.210 nan 0.000 0.413 252 N N 1.094 119.721 118.700 -0.121 0.000 2.106 252 N HA -0.180 4.561 4.740 0.001 0.000 0.188 252 N C 1.768 177.192 175.510 -0.144 0.000 1.029 252 N CA 1.566 54.553 53.050 -0.106 0.000 0.848 252 N CB -0.274 38.175 38.487 -0.063 0.000 1.007 252 N HN 0.458 nan 8.380 nan 0.000 0.423 253 I N -0.595 119.877 120.570 -0.163 0.000 2.493 253 I HA -0.086 4.085 4.170 0.001 0.000 0.254 253 I C 1.994 177.864 176.117 -0.410 0.000 1.160 253 I CA 1.353 62.532 61.300 -0.202 0.000 1.445 253 I CB -0.417 37.514 38.000 -0.115 0.000 1.086 253 I HN 0.042 nan 8.210 nan 0.000 0.433 254 K N 0.908 120.952 120.400 -0.594 0.000 2.002 254 K HA -0.234 4.087 4.320 0.001 0.000 0.209 254 K C 2.220 178.585 176.600 -0.392 0.000 1.048 254 K CA 2.048 57.835 56.287 -0.833 0.000 0.930 254 K CB -0.248 31.831 32.500 -0.702 0.000 0.714 254 K HN 0.546 nan 8.250 nan 0.000 0.438 255 Q N 0.260 119.911 119.800 -0.248 0.000 2.124 255 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 255 Q C 2.187 178.119 176.000 -0.114 0.000 0.977 255 Q CA 1.622 57.340 55.803 -0.143 0.000 0.850 255 Q CB -0.110 28.563 28.738 -0.107 0.000 0.901 255 Q HN 0.416 nan 8.270 nan 0.000 0.429 256 I N 0.406 120.902 120.570 -0.122 0.000 2.252 256 I HA -0.290 3.881 4.170 0.001 0.000 0.245 256 I C 2.084 178.158 176.117 -0.073 0.000 1.102 256 I CA 1.055 62.305 61.300 -0.084 0.000 1.385 256 I CB -0.167 37.790 38.000 -0.072 0.000 1.064 256 I HN 0.193 nan 8.210 nan 0.000 0.414 257 L N 0.207 121.369 121.223 -0.101 0.000 2.046 257 L HA -0.204 4.136 4.340 0.001 0.000 0.208 257 L C 2.506 179.363 176.870 -0.021 0.000 1.077 257 L CA 1.442 56.255 54.840 -0.046 0.000 0.747 257 L CB -0.588 41.454 42.059 -0.029 0.000 0.896 257 L HN 0.252 nan 8.230 nan 0.000 0.432 258 E N 0.226 120.398 120.200 -0.046 0.000 2.031 258 E HA -0.232 4.119 4.350 0.001 0.000 0.193 258 E C 2.347 178.937 176.600 -0.017 0.000 0.994 258 E CA 1.175 57.565 56.400 -0.018 0.000 0.800 258 E CB -0.248 29.435 29.700 -0.029 0.000 0.752 258 E HN 0.492 nan 8.360 nan 0.000 0.447 259 A N 1.562 124.364 122.820 -0.030 0.000 1.917 259 A HA -0.175 4.146 4.320 0.001 0.000 0.219 259 A C 2.324 179.898 177.584 -0.017 0.000 1.182 259 A CA 1.853 53.876 52.037 -0.025 0.000 0.633 259 A CB -0.620 18.361 19.000 -0.032 0.000 0.819 259 A HN 0.293 nan 8.150 nan 0.000 0.448 260 A N -1.470 121.340 122.820 -0.017 0.000 2.235 260 A HA 0.243 4.564 4.320 0.001 0.000 0.208 260 A C 0.827 178.413 177.584 0.003 0.000 1.172 260 A CA 1.136 53.167 52.037 -0.010 0.000 0.786 260 A CB -0.555 18.439 19.000 -0.010 0.000 0.804 260 A HN 0.603 nan 8.150 nan 0.000 0.479 261 D N -1.212 119.192 120.400 0.007 0.000 2.701 261 D HA -0.157 4.484 4.640 0.001 0.000 0.235 261 D C -0.089 176.230 176.300 0.031 0.000 1.155 261 D CA 0.932 54.943 54.000 0.018 0.000 0.649 261 D CB -1.367 39.441 40.800 0.013 0.000 1.050 261 D HN 0.556 nan 8.370 nan 0.000 0.425 265 I N 6.917 127.300 120.570 -0.311 0.000 2.339 265 I HA 0.372 4.542 4.170 0.001 0.000 0.290 265 I C -1.524 174.327 176.117 -0.443 0.000 0.994 265 I CA -0.949 60.168 61.300 -0.304 0.000 1.191 265 I CB 1.653 39.585 38.000 -0.114 0.000 1.343 265 I HN 0.603 nan 8.210 nan 0.000 0.458 266 Y N 5.986 125.935 120.300 -0.585 0.000 2.330 266 Y HA 0.347 4.898 4.550 0.001 0.000 0.324 266 Y C -1.011 174.780 175.900 -0.183 0.000 1.093 266 Y CA -0.691 57.156 58.100 -0.422 0.000 1.103 266 Y CB 1.396 39.489 38.460 -0.611 0.000 1.183 266 Y HN 0.514 nan 8.280 nan 0.000 0.433 267 E N 5.148 125.027 120.200 -0.536 0.000 2.081 267 E HA 0.123 4.474 4.350 0.001 0.000 0.276 267 E C -0.802 175.408 176.600 -0.650 0.000 0.950 267 E CA -0.668 55.474 56.400 -0.430 0.000 0.776 267 E CB 1.294 30.854 29.700 -0.234 0.000 1.094 267 E HN 0.619 nan 8.360 nan 0.000 0.402 268 E N 4.384 124.281 120.200 -0.504 0.000 2.344 268 E HA -0.001 4.350 4.350 0.001 0.000 0.270 268 E C -0.479 176.047 176.600 -0.123 0.000 1.021 268 E CA 0.259 56.469 56.400 -0.317 0.000 0.887 268 E CB 0.609 30.335 29.700 0.043 0.000 0.997 268 E HN 0.581 nan 8.360 nan 0.000 0.429 269 E N 3.149 123.329 120.200 -0.034 0.000 2.446 269 E HA 0.262 4.613 4.350 0.001 0.000 0.269 269 E C -1.076 175.578 176.600 0.091 0.000 0.977 269 E CA -1.190 55.212 56.400 0.002 0.000 0.854 269 E CB 0.436 30.107 29.700 -0.048 0.000 1.545 269 E HN 0.258 nan 8.360 nan 0.000 0.448 270 K N 1.294 121.731 120.400 0.062 0.000 2.437 270 K HA -0.085 4.236 4.320 0.001 0.000 0.277 270 K C -0.701 175.974 176.600 0.124 0.000 1.073 270 K CA -0.231 56.113 56.287 0.095 0.000 1.105 270 K CB 0.320 32.845 32.500 0.042 0.000 0.881 270 K HN 0.474 nan 8.250 nan 0.000 0.475 271 W N 7.239 128.561 121.300 0.038 0.000 2.251 271 W HA 0.085 4.745 4.660 0.001 0.000 0.327 271 W C -2.114 174.432 176.519 0.044 0.000 1.361 271 W CA -2.136 55.242 57.345 0.055 0.000 1.234 271 W CB 0.454 29.952 29.460 0.062 0.000 1.212 271 W HN 0.529 nan 8.180 nan 0.000 0.557 272 P HA -0.130 nan 4.420 nan 0.000 0.258 272 P C 0.241 177.521 177.300 -0.034 0.000 1.172 272 P CA 1.017 63.958 63.100 -0.265 0.000 0.762 272 P CB 0.450 31.902 31.700 -0.412 0.000 0.764 273 E N 1.809 122.030 120.200 0.036 0.000 2.166 273 E HA -0.016 4.335 4.350 0.001 0.000 0.192 273 E C 0.083 176.734 176.600 0.085 0.000 0.967 273 E CA 0.621 57.081 56.400 0.100 0.000 0.840 273 E CB 0.141 29.892 29.700 0.084 0.000 0.795 273 E HN 0.375 nan 8.360 nan 0.000 0.470 274 N N 0.645 119.375 118.700 0.051 0.000 2.813 274 N HA 0.267 5.008 4.740 0.001 0.000 0.282 274 N C -1.369 174.162 175.510 0.035 0.000 1.748 274 N CA -0.074 53.005 53.050 0.048 0.000 0.860 274 N CB 0.875 39.387 38.487 0.042 0.000 1.204 274 N HN 0.044 nan 8.380 nan 0.000 0.490 275 I N 0.909 121.504 120.570 0.042 0.000 2.412 275 I HA 0.383 4.554 4.170 0.001 0.000 0.296 275 I C 0.274 176.418 176.117 0.045 0.000 0.987 275 I CA -0.629 60.690 61.300 0.031 0.000 1.180 275 I CB 0.953 38.963 38.000 0.017 0.000 1.340 275 I HN 0.304 nan 8.210 nan 0.000 0.455 276 S N 6.763 122.483 115.700 0.033 0.000 2.572 276 S HA 0.174 4.645 4.470 0.001 0.000 0.279 276 S C 1.192 175.822 174.600 0.050 0.000 1.341 276 S CA -0.577 57.646 58.200 0.037 0.000 1.043 276 S CB 1.140 64.355 63.200 0.025 0.000 0.887 276 S HN 0.721 nan 8.310 nan 0.000 0.516 277 L N 1.750 123.005 121.223 0.053 0.000 2.013 277 L HA -0.140 4.201 4.340 0.001 0.000 0.212 277 L C 2.559 179.466 176.870 0.063 0.000 1.073 277 L CA 1.272 56.148 54.840 0.060 0.000 0.753 277 L CB -0.834 41.257 42.059 0.053 0.000 0.890 277 L HN 0.712 nan 8.230 nan 0.000 0.432 278 L N 0.358 121.618 121.223 0.063 0.000 1.990 278 L HA -0.288 4.052 4.340 0.001 0.000 0.213 278 L C 2.033 178.954 176.870 0.084 0.000 1.072 278 L CA 2.130 57.019 54.840 0.082 0.000 0.755 278 L CB -0.841 41.273 42.059 0.092 0.000 0.889 278 L HN 0.277 nan 8.230 nan 0.000 0.432 279 N N -1.234 117.503 118.700 0.062 0.000 2.244 279 N HA -0.170 4.571 4.740 0.001 0.000 0.183 279 N C 1.664 177.208 175.510 0.057 0.000 1.016 279 N CA 0.963 54.045 53.050 0.054 0.000 0.866 279 N CB -0.052 38.450 38.487 0.025 0.000 0.980 279 N HN 0.499 nan 8.380 nan 0.000 0.430 280 E N 0.835 121.072 120.200 0.062 0.000 2.085 280 E HA -0.219 4.132 4.350 0.001 0.000 0.194 280 E C 1.573 178.219 176.600 0.077 0.000 0.994 280 E CA 0.983 57.428 56.400 0.076 0.000 0.801 280 E CB -0.062 29.696 29.700 0.096 0.000 0.743 280 E HN 0.304 nan 8.360 nan 0.000 0.453 281 N N 0.672 119.416 118.700 0.074 0.000 2.142 281 N HA -0.118 4.623 4.740 0.001 0.000 0.186 281 N C 1.736 177.288 175.510 0.069 0.000 1.023 281 N CA 0.890 53.981 53.050 0.068 0.000 0.852 281 N CB -0.038 38.487 38.487 0.063 0.000 0.998 281 N HN 0.075 nan 8.380 nan 0.000 0.424 282 I N 0.152 120.771 120.570 0.081 0.000 2.163 282 I HA -0.272 3.899 4.170 0.001 0.000 0.243 282 I C 1.981 178.141 176.117 0.072 0.000 1.085 282 I CA 0.968 62.319 61.300 0.085 0.000 1.347 282 I CB -0.244 37.824 38.000 0.113 0.000 1.044 282 I HN 0.241 nan 8.210 nan 0.000 0.408 283 L N -0.265 120.998 121.223 0.066 0.000 2.109 283 L HA -0.097 4.244 4.340 0.001 0.000 0.207 283 L C 1.686 178.595 176.870 0.066 0.000 1.086 283 L CA 0.393 55.269 54.840 0.060 0.000 0.760 283 L CB -0.398 41.688 42.059 0.046 0.000 0.910 283 L HN 0.167 nan 8.230 nan 0.000 0.437 287 L N 2.746 124.009 121.223 0.067 0.000 2.027 287 L HA 0.039 4.380 4.340 0.001 0.000 0.206 287 L C 2.331 179.238 176.870 0.061 0.000 1.074 287 L CA 2.515 57.399 54.840 0.073 0.000 0.745 287 L CB -0.646 41.462 42.059 0.081 0.000 0.898 287 L HN 0.379 nan 8.230 nan 0.000 0.433 288 K N -0.649 119.780 120.400 0.048 0.000 2.063 288 K HA -0.281 4.040 4.320 0.001 0.000 0.208 288 K C 2.133 178.755 176.600 0.038 0.000 1.048 288 K CA 1.821 58.128 56.287 0.033 0.000 0.928 288 K CB -0.116 32.399 32.500 0.025 0.000 0.713 288 K HN 0.378 nan 8.250 nan 0.000 0.442 289 E N 0.493 120.721 120.200 0.047 0.000 2.077 289 E HA -0.137 4.213 4.350 0.001 0.000 0.193 289 E C 1.617 178.258 176.600 0.068 0.000 0.989 289 E CA 1.641 58.073 56.400 0.054 0.000 0.800 289 E CB -0.264 29.470 29.700 0.056 0.000 0.746 289 E HN 0.379 nan 8.360 nan 0.000 0.452 290 A N 0.001 122.866 122.820 0.074 0.000 1.877 290 A HA -0.119 4.202 4.320 0.001 0.000 0.216 290 A C 2.528 180.166 177.584 0.090 0.000 1.186 290 A CA 1.680 53.770 52.037 0.089 0.000 0.620 290 A CB -0.769 18.286 19.000 0.092 0.000 0.822 290 A HN 0.206 nan 8.150 nan 0.000 0.443 291 V N -0.413 119.546 119.914 0.075 0.000 2.379 291 V HA -0.196 3.925 4.120 0.001 0.000 0.245 291 V C 2.717 178.838 176.094 0.046 0.000 1.044 291 V CA 2.346 64.686 62.300 0.066 0.000 1.036 291 V CB -1.186 30.665 31.823 0.047 0.000 0.664 291 V HN 0.600 nan 8.190 nan 0.000 0.453 292 T N 0.646 115.220 114.554 0.034 0.000 2.653 292 T HA -0.240 4.111 4.350 0.001 0.000 0.268 292 T C 1.826 176.542 174.700 0.027 0.000 1.035 292 T CA 1.966 64.075 62.100 0.016 0.000 1.154 292 T CB -0.410 68.468 68.868 0.016 0.000 0.862 292 T HN 0.414 nan 8.240 nan 0.000 0.441 293 N N 0.581 119.335 118.700 0.090 0.000 2.188 293 N HA -0.037 4.704 4.740 0.001 0.000 0.184 293 N C 1.922 177.529 175.510 0.161 0.000 1.018 293 N CA 0.556 53.724 53.050 0.197 0.000 0.858 293 N CB -0.701 37.922 38.487 0.227 0.000 0.989 293 N HN 0.212 nan 8.380 nan 0.000 0.426 294 V N 0.567 120.548 119.914 0.110 0.000 2.287 294 V HA -0.176 3.945 4.120 0.001 0.000 0.248 294 V C 2.324 178.447 176.094 0.048 0.000 1.053 294 V CA 1.251 63.609 62.300 0.096 0.000 1.027 294 V CB -0.453 31.425 31.823 0.091 0.000 0.646 294 V HN 0.078 nan 8.190 nan 0.000 0.447 295 V N -0.472 119.448 119.914 0.010 0.000 2.515 295 V HA -0.205 3.916 4.120 0.001 0.000 0.250 295 V C 2.339 178.378 176.094 -0.092 0.000 1.058 295 V CA 1.787 64.070 62.300 -0.029 0.000 1.064 295 V CB -0.638 31.164 31.823 -0.036 0.000 0.675 295 V HN 0.550 nan 8.190 nan 0.000 0.461 296 K N -1.161 119.125 120.400 -0.190 0.000 2.098 296 K HA 0.027 4.348 4.320 0.001 0.000 0.203 296 K C 1.900 178.245 176.600 -0.424 0.000 1.051 296 K CA 0.997 57.036 56.287 -0.413 0.000 0.957 296 K CB -0.040 32.014 32.500 -0.743 0.000 0.738 296 K HN 0.566 nan 8.250 nan 0.000 0.447 297 H N -0.922 118.138 119.070 -0.017 0.000 2.788 297 H HA 0.115 4.672 4.556 0.001 0.000 0.262 297 H C 2.198 177.517 175.328 -0.015 0.000 0.968 297 H CA 0.858 56.885 56.048 -0.035 0.000 1.218 297 H CB 0.552 30.276 29.762 -0.065 0.000 1.443 297 H HN 0.131 nan 8.280 nan 0.000 0.478 298 S N 0.980 116.752 115.700 0.121 0.000 2.371 298 S HA -0.150 4.321 4.470 0.001 0.000 0.224 298 S C 1.009 175.651 174.600 0.070 0.000 1.029 298 S CA 0.669 58.933 58.200 0.107 0.000 0.978 298 S CB -0.083 63.185 63.200 0.112 0.000 0.833 298 S HN 0.392 nan 8.310 nan 0.000 0.466 299 Q N 0.373 120.202 119.800 0.047 0.000 2.487 299 Q HA -0.149 4.192 4.340 0.001 0.000 0.279 299 Q C 0.179 176.204 176.000 0.042 0.000 1.228 299 Q CA 0.260 56.084 55.803 0.034 0.000 0.873 299 Q CB -2.432 26.324 28.738 0.029 0.000 1.260 299 Q HN 0.825 nan 8.270 nan 0.000 0.471 300 A N 0.895 123.746 122.820 0.051 0.000 2.332 300 A HA 0.337 4.657 4.320 0.001 0.000 0.258 300 A C 1.170 178.783 177.584 0.047 0.000 1.087 300 A CA 0.334 52.404 52.037 0.055 0.000 0.802 300 A CB 0.464 19.505 19.000 0.068 0.000 1.042 300 A HN 0.395 nan 8.150 nan 0.000 0.489 301 K N -0.299 120.129 120.400 0.046 0.000 2.308 301 K HA 0.091 4.412 4.320 0.001 0.000 0.197 301 K C 0.228 176.860 176.600 0.054 0.000 1.049 301 K CA 1.098 57.411 56.287 0.044 0.000 0.991 301 K CB -0.054 32.468 32.500 0.036 0.000 0.836 301 K HN 0.695 nan 8.250 nan 0.000 0.500 302 T N -1.364 113.225 114.554 0.059 0.000 2.893 302 T HA 0.474 4.825 4.350 0.001 0.000 0.291 302 T C -0.965 173.786 174.700 0.085 0.000 1.028 302 T CA -0.913 61.228 62.100 0.069 0.000 0.995 302 T CB 1.777 70.675 68.868 0.051 0.000 1.051 302 T HN 0.226 nan 8.240 nan 0.000 0.470 303 C N 3.371 122.740 119.300 0.115 0.000 2.381 303 C HA 0.729 5.190 4.460 0.001 0.000 0.328 303 C C -0.059 175.012 174.990 0.136 0.000 1.190 303 C CA -0.669 58.431 59.018 0.137 0.000 1.369 303 C CB 0.027 27.875 27.740 0.180 0.000 2.029 303 C HN 1.129 nan 8.230 nan 0.000 0.448 304 R N 4.771 125.324 120.500 0.088 0.000 2.294 304 R HA 0.739 5.080 4.340 0.001 0.000 0.319 304 R C -1.420 174.936 176.300 0.093 0.000 0.984 304 R CA -0.291 55.835 56.100 0.043 0.000 0.861 304 R CB 1.175 31.486 30.300 0.018 0.000 1.104 304 R HN 0.639 nan 8.270 nan 0.000 0.451 305 V N 4.813 124.796 119.914 0.116 0.000 2.409 305 V HA 0.292 4.413 4.120 0.001 0.000 0.291 305 V C -0.664 175.553 176.094 0.205 0.000 1.020 305 V CA -0.726 61.698 62.300 0.208 0.000 0.848 305 V CB 1.713 33.749 31.823 0.356 0.000 0.990 305 V HN 0.808 nan 8.190 nan 0.000 0.430 306 D N 5.104 125.580 120.400 0.127 0.000 2.278 306 D HA 0.560 5.201 4.640 0.001 0.000 0.245 306 D C -0.628 175.718 176.300 0.077 0.000 1.052 306 D CA -0.151 53.886 54.000 0.062 0.000 0.834 306 D CB 2.878 43.680 40.800 0.004 0.000 1.194 306 D HN 0.342 nan 8.370 nan 0.000 0.481 307 I N 2.322 122.932 120.570 0.067 0.000 2.411 307 I HA 0.173 4.344 4.170 0.001 0.000 0.284 307 I C -0.388 175.682 176.117 -0.078 0.000 1.012 307 I CA -0.465 60.834 61.300 -0.002 0.000 1.119 307 I CB 1.260 39.266 38.000 0.009 0.000 1.261 307 I HN 0.018 nan 8.210 nan 0.000 0.448 308 Q N 5.192 124.940 119.800 -0.087 0.000 2.310 308 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 308 Q C -0.873 175.075 176.000 -0.088 0.000 1.025 308 Q CA -0.964 54.792 55.803 -0.079 0.000 0.772 308 Q CB 2.813 31.523 28.738 -0.046 0.000 1.253 308 Q HN 0.363 nan 8.270 nan 0.000 0.450 309 Q N 3.548 123.292 119.800 -0.094 0.000 2.369 309 Q HA 0.240 4.581 4.340 0.001 0.000 0.247 309 Q C -1.203 174.783 176.000 -0.023 0.000 1.083 309 Q CA 0.302 56.065 55.803 -0.067 0.000 0.905 309 Q CB 0.085 28.780 28.738 -0.071 0.000 1.305 309 Q HN 0.652 nan 8.270 nan 0.000 0.465 310 L N 2.412 123.641 121.223 0.009 0.000 2.945 310 L HA 0.315 4.656 4.340 0.001 0.000 0.171 310 L C 1.197 178.149 176.870 0.137 0.000 1.669 310 L CA -0.962 53.909 54.840 0.052 0.000 1.963 310 L CB -0.290 41.806 42.059 0.063 0.000 2.719 310 L HN 0.642 nan 8.230 nan 0.000 0.570 311 W N 1.022 122.305 121.300 -0.029 0.000 2.417 311 W HA -0.068 4.593 4.660 0.001 0.000 0.322 311 W C 1.817 178.322 176.519 -0.024 0.000 1.166 311 W CA 1.209 58.540 57.345 -0.024 0.000 1.296 311 W CB -0.209 29.238 29.460 -0.021 0.000 1.198 311 W HN 0.233 nan 8.180 nan 0.000 0.457 312 K N 0.280 120.808 120.400 0.212 0.000 2.397 312 K HA 0.072 4.393 4.320 0.001 0.000 0.202 312 K C -0.249 176.372 176.600 0.034 0.000 1.022 312 K CA 0.109 56.435 56.287 0.066 0.000 1.141 312 K CB 0.225 32.671 32.500 -0.089 0.000 0.857 312 K HN 0.243 nan 8.250 nan 0.000 0.514 313 E N -0.932 119.300 120.200 0.053 0.000 2.343 313 E HA 0.450 4.800 4.350 0.001 0.000 0.270 313 E C -1.013 175.594 176.600 0.011 0.000 0.895 313 E CA -1.187 55.225 56.400 0.020 0.000 0.767 313 E CB 1.907 31.617 29.700 0.015 0.000 1.248 313 E HN -0.272 nan 8.360 nan 0.000 0.440 314 V N 1.787 121.693 119.914 -0.014 0.000 2.472 314 V HA 0.396 4.517 4.120 0.001 0.000 0.290 314 V C -0.547 175.533 176.094 -0.024 0.000 1.037 314 V CA -0.716 61.558 62.300 -0.043 0.000 0.908 314 V CB 1.627 33.400 31.823 -0.083 0.000 0.985 314 V HN 0.569 nan 8.190 nan 0.000 0.454 315 V N 5.966 125.864 119.914 -0.026 0.000 2.531 315 V HA 0.533 4.654 4.120 0.001 0.000 0.301 315 V C -0.396 175.694 176.094 -0.006 0.000 1.034 315 V CA -0.400 61.899 62.300 -0.003 0.000 0.865 315 V CB 1.885 33.711 31.823 0.005 0.000 0.995 315 V HN 0.651 nan 8.190 nan 0.000 0.424 316 I N 3.510 124.090 120.570 0.016 0.000 2.406 316 I HA 0.478 4.649 4.170 0.001 0.000 0.290 316 I C -0.189 175.961 176.117 0.054 0.000 0.999 316 I CA -0.235 61.087 61.300 0.036 0.000 1.124 316 I CB 2.277 40.306 38.000 0.047 0.000 1.289 316 I HN 0.502 nan 8.210 nan 0.000 0.441 317 T N 5.595 120.185 114.554 0.059 0.000 2.779 317 T HA 0.450 4.801 4.350 0.001 0.000 0.280 317 T C -0.265 174.483 174.700 0.080 0.000 0.987 317 T CA -0.458 61.679 62.100 0.060 0.000 0.966 317 T CB 1.906 70.798 68.868 0.040 0.000 0.933 317 T HN 0.191 nan 8.240 nan 0.000 0.442 318 V N 3.512 123.478 119.914 0.085 0.000 2.334 318 V HA 0.502 4.623 4.120 0.001 0.000 0.281 318 V C -0.153 175.992 176.094 0.086 0.000 1.016 318 V CA -0.649 61.712 62.300 0.101 0.000 0.832 318 V CB 1.438 33.327 31.823 0.109 0.000 0.999 318 V HN 0.955 nan 8.190 nan 0.000 0.439 319 S N 3.693 119.442 115.700 0.082 0.000 2.552 319 S HA 0.582 5.053 4.470 0.001 0.000 0.314 319 S C -0.702 173.943 174.600 0.075 0.000 1.099 319 S CA -0.861 57.379 58.200 0.067 0.000 1.070 319 S CB 1.410 64.638 63.200 0.047 0.000 0.998 319 S HN 1.005 nan 8.310 nan 0.000 0.474 320 D N 0.041 120.489 120.400 0.079 0.000 2.269 320 D HA 0.503 5.144 4.640 0.001 0.000 0.244 320 D C -0.376 175.967 176.300 0.072 0.000 0.992 320 D CA -0.816 53.233 54.000 0.083 0.000 0.894 320 D CB 0.881 41.739 40.800 0.098 0.000 1.248 320 D HN 0.332 nan 8.370 nan 0.000 0.468 321 D N 0.342 120.782 120.400 0.066 0.000 2.525 321 D HA 0.237 4.878 4.640 0.001 0.000 0.229 321 D C 0.931 177.267 176.300 0.060 0.000 1.202 321 D CA -0.655 53.379 54.000 0.057 0.000 0.828 321 D CB 0.123 40.950 40.800 0.045 0.000 1.008 321 D HN 0.439 nan 8.370 nan 0.000 0.493 322 G N 0.234 109.078 108.800 0.073 0.000 2.624 322 G HA2 0.494 4.454 3.960 0.001 0.000 0.217 322 G HA3 0.494 4.454 3.960 0.001 0.000 0.217 322 G C -0.127 174.826 174.900 0.088 0.000 1.506 322 G CA -0.079 45.066 45.100 0.074 0.000 1.072 322 G HN 0.311 nan 8.290 nan 0.000 0.568 323 T N -2.980 111.632 114.554 0.096 0.000 2.886 323 T HA 0.517 4.868 4.350 0.001 0.000 0.292 323 T C -1.013 173.780 174.700 0.154 0.000 1.012 323 T CA -0.655 61.515 62.100 0.116 0.000 0.982 323 T CB 1.761 70.674 68.868 0.076 0.000 1.018 323 T HN 0.304 nan 8.240 nan 0.000 0.451 324 F N 3.293 123.259 119.950 0.027 0.000 2.506 324 F HA 0.352 4.880 4.527 0.001 0.000 0.371 324 F C 1.177 176.979 175.800 0.005 0.000 1.078 324 F CA -0.730 57.279 58.000 0.016 0.000 1.195 324 F CB 0.804 39.815 39.000 0.018 0.000 1.099 324 F HN 0.520 nan 8.300 nan 0.000 0.548 325 K N 4.671 124.711 120.400 -0.601 0.000 2.372 325 K HA 0.237 4.558 4.320 0.001 0.000 0.200 325 K C 0.710 176.915 176.600 -0.658 0.000 1.022 325 K CA 0.150 56.157 56.287 -0.468 0.000 1.125 325 K CB 0.282 32.607 32.500 -0.293 0.000 0.855 325 K HN 0.711 nan 8.250 nan 0.000 0.524 326 G N 0.929 108.965 108.800 -1.273 0.000 2.502 326 G HA2 0.422 4.383 3.960 0.001 0.000 0.305 326 G HA3 0.422 4.383 3.960 0.001 0.000 0.305 326 G C -0.065 174.727 174.900 -0.179 0.000 1.190 326 G CA -0.290 44.363 45.100 -0.746 0.000 0.933 326 G HN 0.195 nan 8.290 nan 0.000 0.503 327 E N -1.242 118.943 120.200 -0.024 0.000 2.620 327 E HA 0.482 4.833 4.350 0.001 0.000 0.255 327 E C 1.569 178.276 176.600 0.177 0.000 1.346 327 E CA 0.585 57.026 56.400 0.068 0.000 1.013 327 E CB -0.624 29.103 29.700 0.044 0.000 1.131 327 E HN 0.942 nan 8.360 nan 0.000 0.608 328 E N -1.354 118.929 120.200 0.138 0.000 2.204 328 E HA -0.065 4.286 4.350 0.001 0.000 0.195 328 E C 1.411 178.113 176.600 0.171 0.000 0.990 328 E CA 1.635 58.123 56.400 0.146 0.000 0.821 328 E CB -0.849 nan 29.700 nan 0.000 0.750 328 E HN 1.110 nan 8.360 nan 0.000 0.477 329 N N 0.362 119.160 118.700 0.163 0.000 2.610 329 N HA 0.353 5.094 4.740 0.001 0.000 0.309 329 N C 0.419 176.061 175.510 0.221 0.000 1.536 329 N CA 0.268 53.432 53.050 0.191 0.000 0.954 329 N CB 0.353 nan 38.487 nan 0.000 1.310 329 N HN 0.145 nan 8.380 nan 0.000 0.502 330 S N 0.845 116.689 115.700 0.240 0.000 3.593 330 S HA 0.400 4.871 4.470 0.001 0.000 0.224 330 S C -0.917 173.568 174.600 -0.192 0.000 1.333 330 S CA 0.192 58.460 58.200 0.113 0.000 1.164 330 S CB -1.096 62.172 63.200 0.114 0.000 1.281 330 S HN 0.587 nan 8.310 nan 0.000 0.457 336 G N 2.517 111.379 108.800 0.103 0.000 2.469 336 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 336 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 336 G C 1.414 176.366 174.900 0.086 0.000 1.150 336 G CA 0.985 46.133 45.100 0.080 0.000 0.763 336 G HN 0.493 nan 8.290 nan 0.000 0.561 337 L N -0.407 120.871 121.223 0.092 0.000 1.994 337 L HA -0.016 4.325 4.340 0.001 0.000 0.208 337 L C 2.870 179.760 176.870 0.033 0.000 1.071 337 L CA 0.744 55.579 54.840 -0.008 0.000 0.745 337 L CB -0.456 41.427 42.059 -0.293 0.000 0.892 337 L HN 0.174 nan 8.230 nan 0.000 0.431 338 L N -0.408 120.803 121.223 -0.021 0.000 2.083 338 L HA -0.075 4.266 4.340 0.001 0.000 0.209 338 L C 1.694 178.600 176.870 0.060 0.000 1.083 338 L CA 0.683 55.543 54.840 0.034 0.000 0.752 338 L CB -0.691 41.311 42.059 -0.094 0.000 0.899 338 L HN 0.303 nan 8.230 nan 0.000 0.433 342 E N 1.544 121.781 120.200 0.062 0.000 2.031 342 E HA -0.215 4.136 4.350 0.001 0.000 0.193 342 E C 1.776 178.429 176.600 0.088 0.000 0.994 342 E CA 1.879 58.313 56.400 0.056 0.000 0.800 342 E CB -0.047 29.671 29.700 0.029 0.000 0.752 342 E HN 0.352 nan 8.360 nan 0.000 0.447 343 R N 0.886 121.434 120.500 0.079 0.000 2.115 343 R HA -0.080 4.261 4.340 0.001 0.000 0.230 343 R C 2.180 178.594 176.300 0.190 0.000 1.111 343 R CA 0.999 57.170 56.100 0.119 0.000 0.976 343 R CB -0.459 29.880 30.300 0.065 0.000 0.870 343 R HN 0.128 nan 8.270 nan 0.000 0.445 344 L N 0.871 122.166 121.223 0.120 0.000 2.156 344 L HA -0.021 4.320 4.340 0.001 0.000 0.208 344 L C 2.241 179.158 176.870 0.078 0.000 1.095 344 L CA 1.353 56.248 54.840 0.092 0.000 0.770 344 L CB -0.241 41.852 42.059 0.057 0.000 0.914 344 L HN 0.275 nan 8.230 nan 0.000 0.439 345 E N -0.416 119.833 120.200 0.082 0.000 2.152 345 E HA -0.214 4.137 4.350 0.001 0.000 0.192 345 E C 1.988 178.647 176.600 0.099 0.000 0.983 345 E CA 0.847 57.282 56.400 0.058 0.000 0.818 345 E CB -0.085 29.634 29.700 0.033 0.000 0.758 345 E HN 0.412 nan 8.360 nan 0.000 0.467 346 F N 1.463 121.410 119.950 -0.005 0.000 2.120 346 F HA -0.239 4.288 4.527 0.001 0.000 0.300 346 F C 1.954 177.753 175.800 -0.002 0.000 1.095 346 F CA 1.443 59.441 58.000 -0.003 0.000 1.249 346 F CB 0.065 39.067 39.000 0.002 0.000 0.995 346 F HN -0.059 nan 8.300 nan 0.000 0.480 347 A N 0.036 122.776 122.820 -0.133 0.000 2.278 347 A HA 0.106 4.427 4.320 0.001 0.000 0.212 347 A C 0.670 178.165 177.584 -0.147 0.000 1.213 347 A CA 0.609 52.505 52.037 -0.235 0.000 0.840 347 A CB -1.053 17.909 19.000 -0.064 0.000 0.866 347 A HN 0.723 nan 8.150 nan 0.000 0.489 348 N N -2.267 116.370 118.700 -0.105 0.000 2.829 348 N HA -0.158 4.583 4.740 0.001 0.000 0.250 348 N C 0.576 176.062 175.510 -0.040 0.000 1.090 348 N CA 0.586 53.593 53.050 -0.071 0.000 0.781 348 N CB -1.283 37.149 38.487 -0.092 0.000 1.124 348 N HN 0.660 nan 8.380 nan 0.000 0.559 349 G N -0.913 107.875 108.800 -0.019 0.000 2.782 349 G HA2 0.812 4.773 3.960 0.001 0.000 0.201 349 G HA3 0.812 4.773 3.960 0.001 0.000 0.201 349 G C -0.253 174.649 174.900 0.004 0.000 1.374 349 G CA 0.353 45.453 45.100 -0.000 0.000 1.039 349 G HN 0.639 nan 8.290 nan 0.000 0.576 350 S N -2.200 113.508 115.700 0.014 0.000 2.611 350 S HA 0.624 5.095 4.470 0.001 0.000 0.268 350 S C -1.904 172.680 174.600 -0.027 0.000 1.156 350 S CA -0.676 57.508 58.200 -0.027 0.000 0.817 350 S CB 1.765 64.963 63.200 -0.003 0.000 1.122 350 S HN 1.239 nan 8.310 nan 0.000 0.466 351 L N 1.261 122.392 121.223 -0.153 0.000 2.436 351 L HA 0.777 5.118 4.340 0.001 0.000 0.268 351 L C -1.816 174.861 176.870 -0.321 0.000 0.974 351 L CA -0.062 54.720 54.840 -0.096 0.000 0.826 351 L CB 1.690 43.743 42.059 -0.009 0.000 1.291 351 L HN 1.013 nan 8.230 nan 0.000 0.406 352 H N 4.274 123.357 119.070 0.023 0.000 2.637 352 H HA 0.775 5.332 4.556 0.001 0.000 0.363 352 H C -1.120 174.221 175.328 0.022 0.000 1.131 352 H CA -0.429 55.622 56.048 0.004 0.000 1.183 352 H CB 1.894 31.648 29.762 -0.013 0.000 1.637 352 H HN 0.457 nan 8.280 nan 0.000 0.531 353 I N 1.764 122.401 120.570 0.112 0.000 2.418 353 I HA 0.170 4.341 4.170 0.001 0.000 0.287 353 I C -0.530 175.580 176.117 -0.011 0.000 1.008 353 I CA -0.413 60.911 61.300 0.040 0.000 1.104 353 I CB 1.570 39.583 38.000 0.022 0.000 1.264 353 I HN 0.570 nan 8.210 nan 0.000 0.438 354 D N 4.334 124.714 120.400 -0.034 0.000 2.256 354 D HA 0.326 4.967 4.640 0.001 0.000 0.240 354 D C -0.020 176.213 176.300 -0.113 0.000 1.062 354 D CA -0.176 53.789 54.000 -0.058 0.000 0.832 354 D CB 1.777 42.564 40.800 -0.023 0.000 1.135 354 D HN 0.679 nan 8.370 nan 0.000 0.484 355 T N 0.182 114.643 114.554 -0.155 0.000 3.331 355 T HA 0.205 4.556 4.350 0.001 0.000 0.282 355 T C 0.926 175.606 174.700 -0.034 0.000 1.010 355 T CA -0.470 61.523 62.100 -0.179 0.000 0.928 355 T CB 0.511 69.069 68.868 -0.517 0.000 1.154 355 T HN 0.380 nan 8.240 nan 0.000 0.516 356 E N 2.047 122.238 120.200 -0.016 0.000 2.051 356 E HA 0.019 4.370 4.350 0.001 0.000 0.189 356 E C 0.754 177.371 176.600 0.029 0.000 0.979 356 E CA 0.500 56.906 56.400 0.010 0.000 0.803 356 E CB 0.227 29.929 29.700 0.004 0.000 0.761 356 E HN 0.625 nan 8.360 nan 0.000 0.451 357 N N -0.285 118.432 118.700 0.027 0.000 2.621 357 N HA 0.204 4.945 4.740 0.001 0.000 0.271 357 N C -0.609 174.926 175.510 0.042 0.000 1.181 357 N CA 0.590 53.662 53.050 0.037 0.000 0.805 357 N CB 1.120 39.623 38.487 0.027 0.000 1.351 357 N HN 0.283 nan 8.380 nan 0.000 0.539 358 G N 1.486 110.323 108.800 0.061 0.000 2.796 358 G HA2 -0.193 3.768 3.960 0.001 0.000 0.571 358 G HA3 -0.193 3.768 3.960 0.001 0.000 0.571 358 G C -1.049 173.894 174.900 0.071 0.000 1.370 358 G CA -0.566 44.578 45.100 0.074 0.000 0.856 358 G HN 0.523 nan 8.290 nan 0.000 0.538 359 T N 1.527 116.134 114.554 0.088 0.000 2.749 359 T HA 0.581 4.932 4.350 0.001 0.000 0.287 359 T C 0.171 174.896 174.700 0.042 0.000 0.970 359 T CA -0.302 61.831 62.100 0.055 0.000 0.980 359 T CB 1.226 70.183 68.868 0.148 0.000 0.924 359 T HN 0.598 nan 8.240 nan 0.000 0.456 360 K N 2.997 123.403 120.400 0.009 0.000 2.339 360 K HA 0.525 4.846 4.320 0.001 0.000 0.264 360 K C -1.133 175.487 176.600 0.033 0.000 0.986 360 K CA -0.745 55.558 56.287 0.027 0.000 0.866 360 K CB 0.997 33.508 32.500 0.018 0.000 1.103 360 K HN 0.228 nan 8.250 nan 0.000 0.441 361 L N 2.444 123.701 121.223 0.057 0.000 2.296 361 L HA 0.453 4.794 4.340 0.001 0.000 0.286 361 L C 0.202 177.120 176.870 0.079 0.000 1.023 361 L CA -0.073 54.811 54.840 0.073 0.000 0.812 361 L CB 1.670 43.778 42.059 0.082 0.000 1.223 361 L HN 0.624 nan 8.230 nan 0.000 0.421 365 I N 2.402 122.980 120.570 0.013 0.000 2.692 365 I HA 0.515 4.686 4.170 0.001 0.000 0.293 365 I C -2.665 173.446 176.117 -0.009 0.000 1.200 365 I CA -2.460 58.841 61.300 0.002 0.000 1.036 365 I CB 3.070 41.075 38.000 0.009 0.000 1.258 365 I HN 0.432 nan 8.210 nan 0.000 0.421 366 P HA 0.104 nan 4.420 nan 0.000 0.265 366 P C -0.008 177.279 177.300 -0.021 0.000 1.187 366 P CA 0.058 63.142 63.100 -0.027 0.000 0.766 366 P CB 0.527 32.200 31.700 -0.045 0.000 0.820 367 N N 1.483 120.175 118.700 -0.013 0.000 2.058 367 N HA -0.118 4.623 4.740 0.001 0.000 0.191 367 N C 0.235 175.741 175.510 -0.007 0.000 1.037 367 N CA 1.443 54.489 53.050 -0.007 0.000 0.848 367 N CB -0.051 38.439 38.487 0.005 0.000 1.021 367 N HN 0.562 nan 8.380 nan 0.000 0.422 368 N N 0.000 118.693 118.700 -0.012 0.000 1.763 368 N HA 0.000 4.741 4.740 0.001 0.000 0.220 368 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 368 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667