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 3bht_1_D DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.611 174.600 0.018 0.000 1.055 171 S CA 0.000 58.203 58.200 0.005 0.000 1.107 171 S CB 0.000 63.204 63.200 0.007 0.000 0.593 172 V N 2.030 121.960 119.914 0.027 0.000 2.568 172 V HA -0.152 3.967 4.120 -0.001 0.000 0.253 172 V C 1.311 177.433 176.094 0.046 0.000 1.072 172 V CA 2.481 64.808 62.300 0.045 0.000 1.084 172 V CB -1.157 30.693 31.823 0.045 0.000 0.676 172 V HN 0.728 nan 8.190 nan 0.000 0.469 173 N N 0.464 119.183 118.700 0.031 0.000 2.573 173 N HA -0.127 4.612 4.740 -0.001 0.000 0.187 173 N C 1.068 176.597 175.510 0.032 0.000 1.107 173 N CA 1.033 54.101 53.050 0.029 0.000 0.918 173 N CB 0.021 38.520 38.487 0.021 0.000 0.966 173 N HN 0.827 nan 8.380 nan 0.000 0.448 174 E N -0.276 119.943 120.200 0.032 0.000 2.693 174 E HA 0.123 4.472 4.350 -0.001 0.000 0.214 174 E C -0.809 175.808 176.600 0.028 0.000 0.990 174 E CA -0.225 56.187 56.400 0.020 0.000 1.047 174 E CB 0.536 30.227 29.700 -0.015 0.000 1.039 174 E HN -0.046 nan 8.360 nan 0.000 0.475 175 V N 0.491 120.476 119.914 0.118 0.000 2.385 175 V HA 0.258 4.377 4.120 -0.001 0.000 0.277 175 V C -2.111 174.107 176.094 0.206 0.000 1.012 175 V CA -1.949 60.447 62.300 0.161 0.000 0.832 175 V CB 1.137 33.095 31.823 0.226 0.000 1.028 175 V HN -0.083 nan 8.190 nan 0.000 0.436 176 P HA -0.156 nan 4.420 nan 0.000 0.216 176 P C 0.797 178.160 177.300 0.105 0.000 1.157 176 P CA 1.536 64.718 63.100 0.137 0.000 0.880 176 P CB 0.291 32.019 31.700 0.047 0.000 0.791 177 D N -3.353 116.997 120.400 -0.083 0.000 2.355 177 D HA -0.026 4.613 4.640 -0.001 0.000 0.218 177 D C 0.820 176.729 176.300 -0.652 0.000 1.004 177 D CA 0.817 54.576 54.000 -0.403 0.000 0.880 177 D CB -0.248 40.197 40.800 -0.591 0.000 0.911 177 D HN 0.345 nan 8.370 nan 0.000 0.528 178 Y N -1.423 118.900 120.300 0.038 0.000 2.448 178 Y HA 0.056 4.605 4.550 -0.001 0.000 0.257 178 Y C 2.085 177.993 175.900 0.012 0.000 1.089 178 Y CA -0.407 57.699 58.100 0.010 0.000 1.245 178 Y CB -0.259 38.214 38.460 0.021 0.000 1.282 178 Y HN 0.141 nan 8.280 nan 0.000 0.529 179 H N 1.365 120.520 119.070 0.142 0.000 2.352 179 H HA -0.187 4.368 4.556 -0.001 0.000 0.299 179 H C 1.460 176.871 175.328 0.139 0.000 1.097 179 H CA 1.986 58.108 56.048 0.123 0.000 1.311 179 H CB -0.226 29.585 29.762 0.081 0.000 1.377 179 H HN 0.627 nan 8.280 nan 0.000 0.504 180 E N 1.006 120.904 120.200 -0.504 0.000 2.107 180 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 180 E C 1.393 178.009 176.600 0.026 0.000 0.982 180 E CA 0.979 57.255 56.400 -0.207 0.000 0.809 180 E CB -0.075 29.443 29.700 -0.303 0.000 0.756 180 E HN 0.286 nan 8.360 nan 0.000 0.459 181 D N 1.313 121.724 120.400 0.019 0.000 2.104 181 D HA -0.132 4.507 4.640 -0.001 0.000 0.194 181 D C 2.104 178.493 176.300 0.149 0.000 0.994 181 D CA 1.241 55.295 54.000 0.090 0.000 0.830 181 D CB -0.204 40.661 40.800 0.108 0.000 0.959 181 D HN 0.298 nan 8.370 nan 0.000 0.452 182 I N -0.009 120.660 120.570 0.164 0.000 2.226 182 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 182 I C 2.357 178.589 176.117 0.191 0.000 1.100 182 I CA 1.139 62.548 61.300 0.181 0.000 1.374 182 I CB -0.269 37.821 38.000 0.150 0.000 1.057 182 I HN 0.093 nan 8.210 nan 0.000 0.413 183 H N 0.809 119.947 119.070 0.113 0.000 2.321 183 H HA -0.162 4.393 4.556 -0.001 0.000 0.300 183 H C 2.255 177.689 175.328 0.176 0.000 1.087 183 H CA 2.404 58.533 56.048 0.136 0.000 1.319 183 H CB -0.208 29.658 29.762 0.173 0.000 1.379 183 H HN 0.116 nan 8.280 nan 0.000 0.501 184 T N -0.115 114.541 114.554 0.170 0.000 2.720 184 T HA -0.236 4.114 4.350 -0.001 0.000 0.268 184 T C 1.592 176.360 174.700 0.113 0.000 1.037 184 T CA 1.649 63.816 62.100 0.112 0.000 1.144 184 T CB -0.709 68.243 68.868 0.140 0.000 0.864 184 T HN 0.414 nan 8.240 nan 0.000 0.444 185 Y N 1.617 121.930 120.300 0.021 0.000 2.181 185 Y HA -0.008 4.541 4.550 -0.001 0.000 0.288 185 Y C 2.008 177.915 175.900 0.012 0.000 1.146 185 Y CA 0.868 58.979 58.100 0.018 0.000 1.164 185 Y CB -0.577 37.894 38.460 0.019 0.000 0.982 185 Y HN 0.146 nan 8.280 nan 0.000 0.515 186 L N -0.528 120.651 121.223 -0.074 0.000 2.093 186 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 186 L C 2.608 179.505 176.870 0.046 0.000 1.085 186 L CA 1.001 55.749 54.840 -0.153 0.000 0.755 186 L CB -0.493 41.376 42.059 -0.316 0.000 0.904 186 L HN 0.069 nan 8.230 nan 0.000 0.435 187 R N 0.223 120.760 120.500 0.060 0.000 2.096 187 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 187 R C 2.054 178.356 176.300 0.004 0.000 1.127 187 R CA 1.405 57.537 56.100 0.053 0.000 0.968 187 R CB -0.447 29.809 30.300 -0.073 0.000 0.861 187 R HN 0.529 nan 8.270 nan 0.000 0.440 188 E N 0.018 120.193 120.200 -0.043 0.000 2.072 188 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 188 E C 1.623 178.153 176.600 -0.116 0.000 0.985 188 E CA 0.873 57.237 56.400 -0.060 0.000 0.801 188 E CB 0.139 29.820 29.700 -0.033 0.000 0.750 188 E HN 0.044 nan 8.360 nan 0.000 0.452 189 M N 1.233 120.689 119.600 -0.240 0.000 2.319 189 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 189 M C 2.083 178.335 176.300 -0.080 0.000 1.068 189 M CA 1.390 56.550 55.300 -0.234 0.000 1.118 189 M CB -0.795 31.550 32.600 -0.424 0.000 1.395 189 M HN 0.287 nan 8.290 nan 0.000 0.435 190 E N -0.055 120.141 120.200 -0.007 0.000 2.150 190 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 190 E C 1.837 178.456 176.600 0.032 0.000 0.985 190 E CA 1.269 57.704 56.400 0.057 0.000 0.814 190 E CB -0.576 29.211 29.700 0.146 0.000 0.752 190 E HN 0.233 nan 8.360 nan 0.000 0.466 191 V N 1.704 121.627 119.914 0.015 0.000 2.295 191 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 191 V C 2.289 178.387 176.094 0.007 0.000 1.049 191 V CA 2.245 64.553 62.300 0.013 0.000 1.024 191 V CB -0.461 31.368 31.823 0.011 0.000 0.648 191 V HN 0.262 nan 8.190 nan 0.000 0.447 192 K N -0.786 119.610 120.400 -0.007 0.000 2.211 192 K HA -0.099 4.220 4.320 -0.001 0.000 0.203 192 K C 1.816 178.416 176.600 0.001 0.000 1.050 192 K CA 1.529 57.813 56.287 -0.006 0.000 0.945 192 K CB -0.271 32.218 32.500 -0.018 0.000 0.732 192 K HN 0.452 nan 8.250 nan 0.000 0.451 193 C N 1.245 120.548 119.300 0.005 0.000 2.791 193 C HA 0.154 4.614 4.460 -0.001 0.000 0.270 193 C C 0.825 175.835 174.990 0.034 0.000 1.257 193 C CA -0.822 58.207 59.018 0.019 0.000 1.699 193 C CB -0.911 26.843 27.740 0.022 0.000 1.904 193 C HN 0.273 nan 8.230 nan 0.000 0.603 194 K N 2.971 123.390 120.400 0.032 0.000 2.416 194 K HA 0.161 4.480 4.320 -0.001 0.000 0.283 194 K C -1.997 174.629 176.600 0.042 0.000 1.037 194 K CA -0.770 55.542 56.287 0.042 0.000 0.995 194 K CB 0.616 33.136 32.500 0.035 0.000 0.938 194 K HN 0.179 nan 8.250 nan 0.000 0.475 195 P HA 0.007 nan 4.420 nan 0.000 0.273 195 P C -1.351 176.003 177.300 0.090 0.000 1.250 195 P CA -0.295 62.845 63.100 0.068 0.000 0.793 195 P CB 0.417 32.184 31.700 0.110 0.000 1.011 196 K N 0.514 120.976 120.400 0.104 0.000 2.339 196 K HA 0.141 4.460 4.320 -0.001 0.000 0.286 196 K C 0.718 177.408 176.600 0.151 0.000 1.050 196 K CA -0.512 55.839 56.287 0.105 0.000 0.956 196 K CB 0.412 32.960 32.500 0.079 0.000 0.990 196 K HN 0.019 nan 8.250 nan 0.000 0.475 197 V N 3.733 123.682 119.914 0.058 0.000 2.324 197 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 197 V C 1.560 177.632 176.094 -0.037 0.000 1.060 197 V CA 2.294 64.594 62.300 0.001 0.000 1.042 197 V CB -0.425 31.370 31.823 -0.048 0.000 0.650 197 V HN 1.062 nan 8.190 nan 0.000 0.450 198 G N -1.743 107.048 108.800 -0.015 0.000 4.294 198 G HA2 0.191 4.151 3.960 -0.001 0.000 0.301 198 G HA3 0.191 4.151 3.960 -0.001 0.000 0.301 198 G C 0.575 175.465 174.900 -0.016 0.000 1.321 198 G CA 0.151 45.219 45.100 -0.054 0.000 1.190 198 G HN 0.611 nan 8.290 nan 0.000 0.600 199 Y N -1.048 119.241 120.300 -0.017 0.000 2.337 199 Y HA 0.145 4.694 4.550 -0.001 0.000 0.293 199 Y C 2.185 178.080 175.900 -0.008 0.000 1.123 199 Y CA 0.758 58.850 58.100 -0.013 0.000 1.201 199 Y CB -0.171 38.285 38.460 -0.008 0.000 1.011 199 Y HN 0.221 nan 8.280 nan 0.000 0.545 200 M N 1.400 120.788 119.600 -0.354 0.000 2.296 200 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 200 M C 1.656 177.922 176.300 -0.057 0.000 1.064 200 M CA 1.524 56.709 55.300 -0.193 0.000 1.109 200 M CB -0.426 31.979 32.600 -0.324 0.000 1.396 200 M HN 0.246 nan 8.290 nan 0.000 0.430 201 K N -0.515 119.846 120.400 -0.065 0.000 2.209 201 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 201 K C 1.357 177.957 176.600 -0.001 0.000 1.048 201 K CA 0.906 57.173 56.287 -0.032 0.000 0.940 201 K CB -0.054 32.423 32.500 -0.039 0.000 0.729 201 K HN 0.196 nan 8.250 nan 0.000 0.451 202 K N 0.521 120.937 120.400 0.027 0.000 2.374 202 K HA 0.084 4.403 4.320 -0.001 0.000 0.196 202 K C 0.007 176.638 176.600 0.050 0.000 1.023 202 K CA 0.258 56.567 56.287 0.037 0.000 1.103 202 K CB 0.663 33.189 32.500 0.044 0.000 0.848 202 K HN 0.124 nan 8.250 nan 0.000 0.528 203 Q N 1.256 121.098 119.800 0.069 0.000 2.390 203 Q HA 0.156 4.495 4.340 -0.001 0.000 0.249 203 Q C -1.955 174.071 176.000 0.044 0.000 0.996 203 Q CA -1.625 54.222 55.803 0.075 0.000 0.899 203 Q CB 1.379 30.194 28.738 0.128 0.000 1.216 203 Q HN -0.043 nan 8.270 nan 0.000 0.465 204 P HA -0.049 nan 4.420 nan 0.000 0.225 204 P C 0.409 177.723 177.300 0.022 0.000 1.156 204 P CA 0.866 63.979 63.100 0.020 0.000 0.787 204 P CB 0.549 32.258 31.700 0.015 0.000 0.802 205 D N -1.215 119.204 120.400 0.031 0.000 2.449 205 D HA 0.139 4.778 4.640 -0.001 0.000 0.210 205 D C 0.598 176.920 176.300 0.037 0.000 1.094 205 D CA -0.003 54.015 54.000 0.031 0.000 0.846 205 D CB 0.381 41.200 40.800 0.032 0.000 1.003 205 D HN 0.147 nan 8.370 nan 0.000 0.504 206 I N -2.079 118.520 120.570 0.048 0.000 3.002 206 I HA 0.669 4.838 4.170 -0.001 0.000 0.310 206 I C -0.550 175.593 176.117 0.044 0.000 1.087 206 I CA -0.819 60.514 61.300 0.056 0.000 1.017 206 I CB 2.280 40.331 38.000 0.085 0.000 1.226 206 I HN -0.194 nan 8.210 nan 0.000 0.443 207 T N -1.216 113.360 114.554 0.036 0.000 2.865 207 T HA 0.380 4.730 4.350 -0.001 0.000 0.294 207 T C 0.409 175.114 174.700 0.008 0.000 1.119 207 T CA -0.797 61.308 62.100 0.010 0.000 1.007 207 T CB 1.476 70.346 68.868 0.003 0.000 1.225 207 T HN 0.616 nan 8.240 nan 0.000 0.515 208 N N 0.753 119.440 118.700 -0.023 0.000 2.149 208 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 208 N C 1.993 177.518 175.510 0.026 0.000 1.019 208 N CA 1.612 54.652 53.050 -0.016 0.000 0.857 208 N CB -0.635 37.827 38.487 -0.042 0.000 0.997 208 N HN 0.658 nan 8.380 nan 0.000 0.426 209 S N 0.426 116.138 115.700 0.021 0.000 2.368 209 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 209 S C 1.933 176.564 174.600 0.051 0.000 1.030 209 S CA 0.862 59.082 58.200 0.033 0.000 0.999 209 S CB -0.036 63.172 63.200 0.013 0.000 0.844 209 S HN 0.219 nan 8.310 nan 0.000 0.459 210 M N 0.593 120.221 119.600 0.046 0.000 2.175 210 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 210 M C 2.485 178.833 176.300 0.079 0.000 1.063 210 M CA 1.358 56.691 55.300 0.055 0.000 1.119 210 M CB -0.352 32.277 32.600 0.049 0.000 1.377 210 M HN 0.301 nan 8.290 nan 0.000 0.415 211 R N 0.709 121.262 120.500 0.088 0.000 2.081 211 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 211 R C 2.137 178.506 176.300 0.115 0.000 1.131 211 R CA 1.618 57.786 56.100 0.113 0.000 0.960 211 R CB -0.242 30.129 30.300 0.119 0.000 0.856 211 R HN 0.356 nan 8.270 nan 0.000 0.436 212 A N 1.261 124.146 122.820 0.109 0.000 1.902 212 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 212 A C 2.164 179.829 177.584 0.136 0.000 1.181 212 A CA 1.445 53.560 52.037 0.129 0.000 0.623 212 A CB -0.514 18.589 19.000 0.172 0.000 0.818 212 A HN 0.366 nan 8.150 nan 0.000 0.443 213 I N -0.886 119.759 120.570 0.124 0.000 2.208 213 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 213 I C 2.440 178.659 176.117 0.171 0.000 1.097 213 I CA 1.296 62.672 61.300 0.127 0.000 1.363 213 I CB -0.272 37.776 38.000 0.080 0.000 1.051 213 I HN 0.405 nan 8.210 nan 0.000 0.413 214 L N 0.324 121.646 121.223 0.165 0.000 2.027 214 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 214 L C 2.366 179.406 176.870 0.283 0.000 1.074 214 L CA 1.758 56.739 54.840 0.235 0.000 0.745 214 L CB -0.397 41.772 42.059 0.183 0.000 0.898 214 L HN -0.037 nan 8.230 nan 0.000 0.433 215 V N -0.283 119.738 119.914 0.178 0.000 2.358 215 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 215 V C 2.264 178.421 176.094 0.104 0.000 1.047 215 V CA 1.912 64.280 62.300 0.114 0.000 1.035 215 V CB -0.786 31.071 31.823 0.057 0.000 0.658 215 V HN 0.552 nan 8.190 nan 0.000 0.452 216 D N -1.159 119.317 120.400 0.128 0.000 2.117 216 D HA -0.273 4.367 4.640 -0.001 0.000 0.197 216 D C 1.889 178.293 176.300 0.174 0.000 0.987 216 D CA 1.541 55.614 54.000 0.121 0.000 0.829 216 D CB -0.198 40.680 40.800 0.129 0.000 0.961 216 D HN 0.548 nan 8.370 nan 0.000 0.460 217 W N 0.881 122.213 121.300 0.053 0.000 2.358 217 W HA -0.086 4.573 4.660 -0.001 0.000 0.303 217 W C 1.632 178.196 176.519 0.074 0.000 1.208 217 W CA 1.140 58.522 57.345 0.062 0.000 1.274 217 W CB -0.382 29.117 29.460 0.064 0.000 1.138 217 W HN 0.029 nan 8.180 nan 0.000 0.515 218 L N -0.173 121.023 121.223 -0.045 0.000 2.083 218 L HA -0.241 4.098 4.340 -0.001 0.000 0.209 218 L C 2.292 179.063 176.870 -0.164 0.000 1.083 218 L CA 1.169 55.871 54.840 -0.231 0.000 0.752 218 L CB -1.232 40.798 42.059 -0.048 0.000 0.899 218 L HN -0.137 nan 8.230 nan 0.000 0.433 219 V N -0.051 119.823 119.914 -0.065 0.000 2.287 219 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 219 V C 2.402 178.469 176.094 -0.045 0.000 1.053 219 V CA 1.917 64.199 62.300 -0.029 0.000 1.027 219 V CB -0.515 31.317 31.823 0.016 0.000 0.646 219 V HN 0.479 nan 8.190 nan 0.000 0.447 220 E N -0.189 119.970 120.200 -0.068 0.000 2.077 220 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 220 E C 2.276 178.807 176.600 -0.116 0.000 0.989 220 E CA 1.559 57.921 56.400 -0.064 0.000 0.800 220 E CB -0.258 29.431 29.700 -0.020 0.000 0.746 220 E HN 0.476 nan 8.360 nan 0.000 0.452 221 V N 0.955 120.707 119.914 -0.270 0.000 2.295 221 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 221 V C 2.418 178.506 176.094 -0.011 0.000 1.049 221 V CA 2.074 64.249 62.300 -0.209 0.000 1.024 221 V CB -1.068 30.448 31.823 -0.513 0.000 0.648 221 V HN 0.413 nan 8.190 nan 0.000 0.447 222 G N -0.684 108.093 108.800 -0.040 0.000 2.442 222 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 222 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 222 G C 1.522 176.454 174.900 0.053 0.000 1.141 222 G CA 0.757 45.877 45.100 0.034 0.000 0.763 222 G HN 0.471 nan 8.290 nan 0.000 0.554 223 E N 0.303 120.516 120.200 0.021 0.000 2.072 223 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 223 E C 2.391 178.976 176.600 -0.024 0.000 0.982 223 E CA 1.126 57.536 56.400 0.017 0.000 0.803 223 E CB -0.220 29.488 29.700 0.014 0.000 0.755 223 E HN 0.513 nan 8.360 nan 0.000 0.453 224 E N 0.021 120.185 120.200 -0.061 0.000 2.110 224 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 224 E C 1.031 177.415 176.600 -0.360 0.000 0.988 224 E CA 1.198 57.473 56.400 -0.208 0.000 0.804 224 E CB -0.247 29.308 29.700 -0.241 0.000 0.745 224 E HN 0.298 nan 8.360 nan 0.000 0.458 225 Y N 0.361 120.621 120.300 -0.066 0.000 2.524 225 Y HA 0.318 4.867 4.550 -0.001 0.000 0.266 225 Y C -0.134 175.749 175.900 -0.028 0.000 1.180 225 Y CA -0.051 58.010 58.100 -0.066 0.000 1.244 225 Y CB 0.210 38.599 38.460 -0.118 0.000 1.125 225 Y HN -0.139 nan 8.280 nan 0.000 0.524 226 K N 0.817 121.257 120.400 0.066 0.000 3.278 226 K HA -0.212 4.107 4.320 -0.001 0.000 0.270 226 K C -0.652 176.007 176.600 0.097 0.000 0.955 226 K CA 0.231 56.554 56.287 0.060 0.000 0.723 226 K CB -1.906 30.609 32.500 0.025 0.000 1.382 226 K HN 0.383 nan 8.250 nan 0.000 0.461 227 L N 0.921 122.213 121.223 0.115 0.000 2.439 227 L HA 0.156 4.496 4.340 -0.001 0.000 0.261 227 L C 1.253 178.194 176.870 0.118 0.000 1.153 227 L CA -0.837 54.075 54.840 0.121 0.000 0.808 227 L CB 0.471 42.602 42.059 0.121 0.000 1.126 227 L HN 0.151 nan 8.230 nan 0.000 0.460 228 Q N 1.204 121.075 119.800 0.119 0.000 2.364 228 Q HA 0.024 4.363 4.340 -0.001 0.000 0.267 228 Q C 0.623 176.707 176.000 0.141 0.000 0.999 228 Q CA -0.023 55.854 55.803 0.123 0.000 0.886 228 Q CB 0.545 29.347 28.738 0.108 0.000 1.243 228 Q HN 0.452 nan 8.270 nan 0.000 0.415 229 N N 1.879 120.680 118.700 0.169 0.000 2.149 229 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 229 N C 1.409 177.059 175.510 0.233 0.000 1.019 229 N CA 1.145 54.325 53.050 0.217 0.000 0.857 229 N CB 0.077 38.715 38.487 0.252 0.000 0.997 229 N HN 0.574 nan 8.380 nan 0.000 0.426 230 E N 0.598 120.876 120.200 0.130 0.000 2.085 230 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 230 E C 1.526 178.193 176.600 0.112 0.000 0.994 230 E CA 1.628 58.079 56.400 0.085 0.000 0.801 230 E CB -0.464 29.269 29.700 0.054 0.000 0.743 230 E HN 0.272 nan 8.360 nan 0.000 0.453 231 T N 1.658 116.277 114.554 0.109 0.000 2.684 231 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 231 T C 1.743 176.462 174.700 0.032 0.000 1.036 231 T CA 1.216 63.364 62.100 0.080 0.000 1.148 231 T CB -0.399 68.532 68.868 0.105 0.000 0.863 231 T HN 0.193 nan 8.240 nan 0.000 0.436 232 L N 0.361 121.624 121.223 0.066 0.000 2.012 232 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 232 L C 2.423 179.258 176.870 -0.058 0.000 1.073 232 L CA 2.167 57.011 54.840 0.006 0.000 0.748 232 L CB -0.586 41.487 42.059 0.024 0.000 0.891 232 L HN 0.367 nan 8.230 nan 0.000 0.431 233 H N -0.332 118.704 119.070 -0.057 0.000 2.353 233 H HA -0.158 4.398 4.556 -0.001 0.000 0.300 233 H C 2.273 177.498 175.328 -0.172 0.000 1.090 233 H CA 1.835 57.836 56.048 -0.078 0.000 1.327 233 H CB -0.179 29.558 29.762 -0.041 0.000 1.383 233 H HN 0.281 nan 8.280 nan 0.000 0.508 234 L N -0.425 120.716 121.223 -0.136 0.000 2.017 234 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 234 L C 2.730 179.065 176.870 -0.891 0.000 1.073 234 L CA 0.953 55.486 54.840 -0.512 0.000 0.745 234 L CB -0.568 41.208 42.059 -0.472 0.000 0.894 234 L HN 0.347 nan 8.230 nan 0.000 0.432 235 A N -0.217 122.290 122.820 -0.522 0.000 1.883 235 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 235 A C 2.321 179.784 177.584 -0.203 0.000 1.186 235 A CA 2.030 53.859 52.037 -0.347 0.000 0.624 235 A CB -0.930 17.993 19.000 -0.128 0.000 0.822 235 A HN 0.211 nan 8.150 nan 0.000 0.444 236 V N 1.396 121.218 119.914 -0.154 0.000 2.332 236 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 236 V C 2.543 178.618 176.094 -0.032 0.000 1.055 236 V CA 2.189 64.449 62.300 -0.066 0.000 1.038 236 V CB -1.050 30.723 31.823 -0.083 0.000 0.651 236 V HN 0.808 nan 8.190 nan 0.000 0.450 237 N N -0.269 118.377 118.700 -0.090 0.000 2.120 237 N HA -0.221 4.518 4.740 -0.001 0.000 0.188 237 N C 1.982 177.556 175.510 0.107 0.000 1.024 237 N CA 1.811 54.857 53.050 -0.006 0.000 0.852 237 N CB -0.172 38.297 38.487 -0.029 0.000 1.003 237 N HN 0.497 nan 8.380 nan 0.000 0.424 238 Y N 1.475 121.762 120.300 -0.021 0.000 2.181 238 Y HA -0.026 4.524 4.550 -0.001 0.000 0.288 238 Y C 2.494 178.396 175.900 0.002 0.000 1.146 238 Y CA 0.265 58.346 58.100 -0.031 0.000 1.164 238 Y CB -0.841 37.576 38.460 -0.072 0.000 0.982 238 Y HN 0.051 nan 8.280 nan 0.000 0.515 239 I N -0.030 120.626 120.570 0.144 0.000 2.142 239 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 239 I C 2.053 178.215 176.117 0.074 0.000 1.078 239 I CA 1.669 63.030 61.300 0.102 0.000 1.343 239 I CB -0.410 37.640 38.000 0.083 0.000 1.046 239 I HN 0.086 nan 8.210 nan 0.000 0.405 240 D N 0.738 121.175 120.400 0.061 0.000 2.123 240 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 240 D C 2.365 178.549 176.300 -0.192 0.000 0.992 240 D CA 1.298 55.286 54.000 -0.019 0.000 0.833 240 D CB -0.235 40.663 40.800 0.163 0.000 0.954 240 D HN 0.269 nan 8.370 nan 0.000 0.455 241 R N -0.569 119.911 120.500 -0.033 0.000 2.075 241 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 241 R C 2.270 178.524 176.300 -0.077 0.000 1.126 241 R CA 0.659 56.732 56.100 -0.045 0.000 0.963 241 R CB -0.429 29.889 30.300 0.030 0.000 0.858 241 R HN 0.156 nan 8.270 nan 0.000 0.435 242 F N 1.272 121.137 119.950 -0.141 0.000 2.095 242 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 242 F C 1.728 177.408 175.800 -0.201 0.000 1.104 242 F CA 1.522 59.438 58.000 -0.140 0.000 1.232 242 F CB -0.077 38.866 39.000 -0.096 0.000 0.987 242 F HN -0.089 nan 8.300 nan 0.000 0.475 243 L N -0.788 120.340 121.223 -0.158 0.000 2.376 243 L HA -0.125 4.214 4.340 -0.001 0.000 0.219 243 L C 2.227 178.738 176.870 -0.598 0.000 1.133 243 L CA 0.690 55.319 54.840 -0.351 0.000 0.816 243 L CB -0.707 41.142 42.059 -0.351 0.000 0.933 243 L HN 0.054 nan 8.230 nan 0.000 0.449 244 S N -0.535 114.790 115.700 -0.625 0.000 2.447 244 S HA -0.097 4.372 4.470 -0.001 0.000 0.233 244 S C 1.899 176.375 174.600 -0.207 0.000 1.006 244 S CA 1.376 59.362 58.200 -0.357 0.000 0.957 244 S CB 0.006 63.075 63.200 -0.219 0.000 0.773 244 S HN 0.643 nan 8.310 nan 0.000 0.507 245 S N -0.971 114.565 115.700 -0.272 0.000 2.687 245 S HA 0.395 4.864 4.470 -0.001 0.000 0.247 245 S C 0.172 174.594 174.600 -0.296 0.000 1.050 245 S CA -0.481 57.576 58.200 -0.239 0.000 1.063 245 S CB 0.278 63.346 63.200 -0.221 0.000 1.039 245 S HN 0.104 nan 8.310 nan 0.000 0.580 246 M N 2.516 121.870 119.600 -0.410 0.000 2.190 246 M HA 0.502 4.981 4.480 -0.001 0.000 0.312 246 M C -0.812 175.370 176.300 -0.197 0.000 0.990 246 M CA -0.265 54.794 55.300 -0.402 0.000 0.927 246 M CB 1.392 33.479 32.600 -0.855 0.000 1.571 246 M HN -0.006 nan 8.290 nan 0.000 0.427 247 S N 2.276 117.916 115.700 -0.100 0.000 2.531 247 S HA 0.501 4.970 4.470 -0.001 0.000 0.279 247 S C 0.006 174.617 174.600 0.017 0.000 1.305 247 S CA -0.507 57.680 58.200 -0.022 0.000 1.058 247 S CB 0.498 63.691 63.200 -0.012 0.000 0.899 247 S HN 0.486 nan 8.310 nan 0.000 0.493 248 V N 4.927 124.876 119.914 0.058 0.000 2.638 248 V HA 0.365 4.484 4.120 -0.001 0.000 0.306 248 V C -0.057 176.079 176.094 0.070 0.000 1.052 248 V CA -0.811 61.542 62.300 0.088 0.000 0.885 248 V CB 1.653 33.564 31.823 0.147 0.000 0.999 248 V HN 0.740 nan 8.190 nan 0.000 0.424 249 L N 3.988 125.245 121.223 0.058 0.000 2.452 249 L HA 0.401 4.740 4.340 -0.001 0.000 0.267 249 L C 1.986 178.890 176.870 0.056 0.000 1.188 249 L CA -0.195 54.675 54.840 0.049 0.000 0.821 249 L CB 0.419 42.502 42.059 0.041 0.000 1.102 249 L HN 0.763 nan 8.230 nan 0.000 0.470 250 R N 1.901 122.429 120.500 0.048 0.000 2.117 250 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 250 R C 1.598 177.929 176.300 0.053 0.000 1.143 250 R CA 1.885 58.013 56.100 0.047 0.000 0.968 250 R CB -0.476 29.843 30.300 0.032 0.000 0.863 250 R HN 0.936 nan 8.270 nan 0.000 0.444 251 G N 0.326 109.159 108.800 0.056 0.000 2.679 251 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.212 251 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.212 251 G C 1.150 176.145 174.900 0.159 0.000 1.137 251 G CA 0.160 45.306 45.100 0.078 0.000 0.787 251 G HN 0.196 nan 8.290 nan 0.000 0.534 252 K N -0.366 120.099 120.400 0.109 0.000 2.374 252 K HA 0.258 4.578 4.320 -0.001 0.000 0.202 252 K C 1.868 178.481 176.600 0.020 0.000 1.040 252 K CA -0.384 55.938 56.287 0.058 0.000 1.085 252 K CB 0.293 32.802 32.500 0.015 0.000 0.873 252 K HN 0.296 nan 8.250 nan 0.000 0.539 253 L N 1.949 123.210 121.223 0.064 0.000 2.042 253 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 253 L C 2.335 179.233 176.870 0.048 0.000 1.076 253 L CA 1.939 56.814 54.840 0.058 0.000 0.749 253 L CB -0.304 41.799 42.059 0.073 0.000 0.893 253 L HN 0.210 nan 8.230 nan 0.000 0.432 254 Q N -1.277 118.569 119.800 0.077 0.000 2.224 254 Q HA -0.208 4.132 4.340 -0.001 0.000 0.203 254 Q C 2.175 178.224 176.000 0.081 0.000 0.970 254 Q CA 1.454 57.303 55.803 0.077 0.000 0.865 254 Q CB -0.144 28.586 28.738 -0.013 0.000 0.922 254 Q HN 0.523 nan 8.270 nan 0.000 0.445 255 L N -0.152 120.964 121.223 -0.179 0.000 2.017 255 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 255 L C 2.093 178.802 176.870 -0.268 0.000 1.073 255 L CA 1.474 55.990 54.840 -0.540 0.000 0.745 255 L CB -0.664 40.805 42.059 -0.984 0.000 0.894 255 L HN 0.071 nan 8.230 nan 0.000 0.432 256 V N 0.158 119.936 119.914 -0.227 0.000 2.287 256 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 256 V C 2.631 178.635 176.094 -0.151 0.000 1.053 256 V CA 1.893 64.021 62.300 -0.287 0.000 1.027 256 V CB -1.779 29.881 31.823 -0.271 0.000 0.646 256 V HN 0.630 nan 8.190 nan 0.000 0.447 257 G N -0.453 108.350 108.800 0.005 0.000 2.418 257 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 257 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 257 G C 1.686 176.694 174.900 0.179 0.000 1.158 257 G CA 1.580 46.761 45.100 0.136 0.000 0.771 257 G HN 0.486 nan 8.290 nan 0.000 0.545 258 T N 1.710 116.402 114.554 0.230 0.000 2.708 258 T HA 0.018 4.368 4.350 -0.001 0.000 0.266 258 T C 2.817 177.496 174.700 -0.035 0.000 1.037 258 T CA 1.542 63.785 62.100 0.240 0.000 1.146 258 T CB -0.401 68.663 68.868 0.327 0.000 0.865 258 T HN 0.370 nan 8.240 nan 0.000 0.435 259 A N 1.468 124.219 122.820 -0.115 0.000 1.933 259 A HA 0.174 4.494 4.320 -0.001 0.000 0.218 259 A C 2.649 180.117 177.584 -0.194 0.000 1.175 259 A CA 1.789 53.701 52.037 -0.207 0.000 0.628 259 A CB -1.090 17.771 19.000 -0.231 0.000 0.814 259 A HN 0.507 nan 8.150 nan 0.000 0.444 260 A N -1.083 121.666 122.820 -0.118 0.000 1.902 260 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 260 A C 2.169 179.758 177.584 0.008 0.000 1.181 260 A CA 2.221 54.260 52.037 0.004 0.000 0.623 260 A CB -0.470 18.551 19.000 0.035 0.000 0.818 260 A HN 0.508 nan 8.150 nan 0.000 0.443 261 M N -0.845 118.722 119.600 -0.054 0.000 2.175 261 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 261 M C 1.861 178.014 176.300 -0.244 0.000 1.063 261 M CA 1.401 56.674 55.300 -0.045 0.000 1.119 261 M CB -0.579 32.078 32.600 0.094 0.000 1.377 261 M HN 0.383 nan 8.290 nan 0.000 0.415 262 L N -0.226 120.575 121.223 -0.704 0.000 2.012 262 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 262 L C 2.050 178.728 176.870 -0.321 0.000 1.073 262 L CA 1.954 56.211 54.840 -0.971 0.000 0.748 262 L CB -0.877 40.593 42.059 -0.980 0.000 0.891 262 L HN 0.398 nan 8.230 nan 0.000 0.431 263 L N -0.689 120.434 121.223 -0.166 0.000 2.046 263 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 263 L C 2.662 179.638 176.870 0.176 0.000 1.077 263 L CA 1.240 56.071 54.840 -0.015 0.000 0.747 263 L CB -0.852 41.173 42.059 -0.056 0.000 0.896 263 L HN 0.408 nan 8.230 nan 0.000 0.432 264 A N -0.899 122.065 122.820 0.240 0.000 1.933 264 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 264 A C 2.490 180.197 177.584 0.205 0.000 1.175 264 A CA 2.023 54.206 52.037 0.243 0.000 0.628 264 A CB -0.535 18.463 19.000 -0.003 0.000 0.814 264 A HN 0.379 nan 8.150 nan 0.000 0.444 265 S N -0.262 115.520 115.700 0.136 0.000 2.356 265 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 265 S C 1.961 176.643 174.600 0.135 0.000 1.032 265 S CA 1.636 59.928 58.200 0.154 0.000 1.005 265 S CB -0.241 63.091 63.200 0.220 0.000 0.867 265 S HN 0.629 nan 8.310 nan 0.000 0.449 266 K N 0.053 120.518 120.400 0.108 0.000 2.103 266 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 266 K C 1.848 178.519 176.600 0.119 0.000 1.048 266 K CA 1.376 57.716 56.287 0.089 0.000 0.930 266 K CB -0.262 32.272 32.500 0.057 0.000 0.716 266 K HN 0.327 nan 8.250 nan 0.000 0.444 267 F N 1.497 121.479 119.950 0.054 0.000 2.128 267 F HA -0.159 4.367 4.527 -0.001 0.000 0.295 267 F C 2.291 178.121 175.800 0.051 0.000 1.100 267 F CA 1.532 59.572 58.000 0.066 0.000 1.260 267 F CB 0.197 39.273 39.000 0.126 0.000 1.009 267 F HN -0.074 nan 8.300 nan 0.000 0.476 268 E N -0.012 120.320 120.200 0.221 0.000 2.251 268 E HA 0.032 4.381 4.350 -0.001 0.000 0.194 268 E C 0.179 176.804 176.600 0.042 0.000 0.964 268 E CA 0.202 56.682 56.400 0.133 0.000 0.868 268 E CB -0.049 29.789 29.700 0.230 0.000 0.828 268 E HN 0.193 nan 8.360 nan 0.000 0.481 269 E N 0.584 120.818 120.200 0.057 0.000 2.313 269 E HA 0.100 4.450 4.350 -0.001 0.000 0.276 269 E C 1.236 177.813 176.600 -0.039 0.000 1.031 269 E CA -0.142 56.283 56.400 0.043 0.000 0.857 269 E CB 1.216 30.975 29.700 0.099 0.000 1.040 269 E HN 0.209 nan 8.360 nan 0.000 0.408 270 I N 1.299 121.813 120.570 -0.094 0.000 2.163 270 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 270 I C 0.364 176.218 176.117 -0.438 0.000 1.085 270 I CA 1.443 62.551 61.300 -0.320 0.000 1.347 270 I CB -0.054 37.686 38.000 -0.434 0.000 1.044 270 I HN 0.397 nan 8.210 nan 0.000 0.408 271 Y N 1.490 121.810 120.300 0.033 0.000 2.748 271 Y HA 0.359 4.908 4.550 -0.001 0.000 0.359 271 Y C -2.185 173.749 175.900 0.057 0.000 1.030 271 Y CA -3.023 55.100 58.100 0.038 0.000 1.169 271 Y CB -0.267 38.213 38.460 0.033 0.000 1.127 271 Y HN -0.007 nan 8.280 nan 0.000 0.644 272 P HA 0.154 nan 4.420 nan 0.000 0.272 272 P C -2.574 174.825 177.300 0.165 0.000 1.223 272 P CA -1.297 61.905 63.100 0.170 0.000 0.784 272 P CB 0.612 32.404 31.700 0.153 0.000 0.923 273 P HA 0.088 nan 4.420 nan 0.000 0.269 273 P C 0.178 177.554 177.300 0.127 0.000 1.215 273 P CA 0.193 63.284 63.100 -0.016 0.000 0.780 273 P CB 0.353 31.728 31.700 -0.541 0.000 0.898 274 E N 0.678 120.921 120.200 0.070 0.000 2.392 274 E HA 0.008 4.357 4.350 -0.001 0.000 0.259 274 E C 1.407 178.129 176.600 0.203 0.000 1.108 274 E CA -0.218 56.252 56.400 0.118 0.000 0.916 274 E CB 0.557 30.300 29.700 0.072 0.000 0.989 274 E HN 0.091 nan 8.360 nan 0.000 0.432 275 V N 2.053 122.089 119.914 0.202 0.000 2.324 275 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 275 V C 2.204 178.430 176.094 0.219 0.000 1.060 275 V CA 2.494 64.935 62.300 0.235 0.000 1.042 275 V CB -0.846 31.048 31.823 0.119 0.000 0.650 275 V HN 0.815 nan 8.190 nan 0.000 0.450 276 A N -0.495 122.409 122.820 0.140 0.000 1.986 276 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 276 A C 2.169 179.833 177.584 0.133 0.000 1.171 276 A CA 2.100 54.212 52.037 0.125 0.000 0.640 276 A CB -0.469 18.581 19.000 0.082 0.000 0.811 276 A HN 0.669 nan 8.150 nan 0.000 0.451 277 E N -1.352 118.880 120.200 0.052 0.000 2.107 277 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 277 E C 1.492 178.000 176.600 -0.154 0.000 0.982 277 E CA 1.063 57.419 56.400 -0.073 0.000 0.809 277 E CB -0.233 29.278 29.700 -0.315 0.000 0.756 277 E HN 0.733 nan 8.360 nan 0.000 0.459 278 F N 0.019 119.962 119.950 -0.012 0.000 2.325 278 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 278 F C 2.108 178.000 175.800 0.153 0.000 1.090 278 F CA 0.487 58.511 58.000 0.040 0.000 1.392 278 F CB -0.164 38.841 39.000 0.008 0.000 1.053 278 F HN -0.106 nan 8.300 nan 0.000 0.521 279 V N -1.120 118.977 119.914 0.305 0.000 2.379 279 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 279 V C 2.053 178.298 176.094 0.252 0.000 1.044 279 V CA 1.583 64.040 62.300 0.261 0.000 1.036 279 V CB -0.895 31.053 31.823 0.209 0.000 0.664 279 V HN 0.324 nan 8.190 nan 0.000 0.453 280 Y N 1.820 122.202 120.300 0.136 0.000 2.128 280 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 280 Y C 2.359 178.363 175.900 0.172 0.000 1.154 280 Y CA 2.320 60.497 58.100 0.128 0.000 1.149 280 Y CB -0.352 38.176 38.460 0.114 0.000 0.976 280 Y HN 0.389 nan 8.280 nan 0.000 0.505 281 I N -1.640 119.068 120.570 0.231 0.000 2.567 281 I HA -0.172 3.997 4.170 -0.001 0.000 0.257 281 I C 1.826 178.166 176.117 0.372 0.000 1.184 281 I CA 1.897 63.367 61.300 0.285 0.000 1.451 281 I CB -1.067 37.142 38.000 0.348 0.000 1.089 281 I HN 0.331 nan 8.210 nan 0.000 0.441 282 T N -2.794 111.924 114.554 0.274 0.000 3.169 282 T HA 0.185 4.535 4.350 -0.001 0.000 0.250 282 T C 0.405 175.054 174.700 -0.085 0.000 1.111 282 T CA 0.392 62.548 62.100 0.094 0.000 1.010 282 T CB -0.600 68.365 68.868 0.161 0.000 0.984 282 T HN 0.607 nan 8.240 nan 0.000 0.537 283 D N 1.100 121.433 120.400 -0.112 0.000 3.639 283 D HA -0.206 4.433 4.640 -0.001 0.000 0.162 283 D C 0.380 176.614 176.300 -0.110 0.000 1.054 283 D CA 1.448 55.342 54.000 -0.176 0.000 1.085 283 D CB -1.108 39.594 40.800 -0.164 0.000 0.547 283 D HN 0.259 nan 8.370 nan 0.000 0.595 284 D N -0.811 119.521 120.400 -0.113 0.000 2.347 284 D HA 0.024 4.663 4.640 -0.001 0.000 0.213 284 D C 1.573 177.800 176.300 -0.122 0.000 0.985 284 D CA 1.132 55.083 54.000 -0.082 0.000 0.879 284 D CB -0.081 40.678 40.800 -0.067 0.000 0.919 284 D HN 0.310 nan 8.370 nan 0.000 0.526 285 T N 0.340 114.748 114.554 -0.243 0.000 2.531 285 T HA -0.222 4.127 4.350 -0.001 0.000 0.261 285 T C 0.494 174.948 174.700 -0.409 0.000 1.141 285 T CA 1.482 63.298 62.100 -0.474 0.000 1.176 285 T CB -0.261 68.075 68.868 -0.887 0.000 0.863 285 T HN 0.097 nan 8.240 nan 0.000 0.424 286 Y N 0.585 120.884 120.300 -0.001 0.000 2.567 286 Y HA 0.501 5.050 4.550 -0.001 0.000 0.333 286 Y C 0.848 176.766 175.900 0.030 0.000 1.106 286 Y CA -1.793 56.315 58.100 0.013 0.000 1.157 286 Y CB 0.602 39.072 38.460 0.016 0.000 1.277 286 Y HN 0.101 nan 8.280 nan 0.000 0.490 287 T N -2.578 112.098 114.554 0.204 0.000 2.902 287 T HA 0.260 4.609 4.350 -0.001 0.000 0.280 287 T C 1.050 175.825 174.700 0.124 0.000 0.992 287 T CA -0.881 61.297 62.100 0.130 0.000 1.015 287 T CB 1.412 70.335 68.868 0.091 0.000 1.044 287 T HN 0.752 nan 8.240 nan 0.000 0.520 288 K N 0.486 120.948 120.400 0.103 0.000 2.103 288 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 288 K C 2.214 178.852 176.600 0.064 0.000 1.048 288 K CA 1.507 57.849 56.287 0.092 0.000 0.930 288 K CB -0.179 32.371 32.500 0.084 0.000 0.716 288 K HN 0.705 nan 8.250 nan 0.000 0.444 289 K N 0.618 121.051 120.400 0.056 0.000 2.097 289 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 289 K C 2.081 178.697 176.600 0.026 0.000 1.049 289 K CA 1.532 57.843 56.287 0.039 0.000 0.933 289 K CB 0.078 32.601 32.500 0.038 0.000 0.717 289 K HN 0.230 nan 8.250 nan 0.000 0.442 290 Q N -0.142 119.676 119.800 0.030 0.000 2.084 290 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 290 Q C 2.084 178.055 176.000 -0.049 0.000 0.978 290 Q CA 1.672 57.470 55.803 -0.008 0.000 0.844 290 Q CB 0.023 28.764 28.738 0.004 0.000 0.898 290 Q HN 0.148 nan 8.270 nan 0.000 0.426 291 V N 0.732 120.636 119.914 -0.017 0.000 2.295 291 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 291 V C 2.110 178.173 176.094 -0.052 0.000 1.049 291 V CA 1.297 63.575 62.300 -0.037 0.000 1.024 291 V CB -0.418 31.427 31.823 0.036 0.000 0.648 291 V HN 0.306 nan 8.190 nan 0.000 0.447 292 L N -0.381 120.831 121.223 -0.018 0.000 2.056 292 L HA -0.065 4.275 4.340 -0.001 0.000 0.207 292 L C 2.558 179.424 176.870 -0.006 0.000 1.078 292 L CA 1.739 56.569 54.840 -0.017 0.000 0.749 292 L CB -1.248 40.814 42.059 0.006 0.000 0.901 292 L HN 0.259 nan 8.230 nan 0.000 0.433 293 R N -1.475 119.025 120.500 0.001 0.000 2.081 293 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 293 R C 2.140 178.432 176.300 -0.013 0.000 1.131 293 R CA 1.538 57.646 56.100 0.014 0.000 0.960 293 R CB -0.393 29.910 30.300 0.005 0.000 0.856 293 R HN 0.228 nan 8.270 nan 0.000 0.436 294 M N 1.299 120.857 119.600 -0.069 0.000 2.117 294 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 294 M C 1.968 178.183 176.300 -0.142 0.000 1.065 294 M CA 1.683 56.904 55.300 -0.131 0.000 1.114 294 M CB -0.295 32.181 32.600 -0.206 0.000 1.361 294 M HN 0.076 nan 8.290 nan 0.000 0.408 295 E N -1.243 118.884 120.200 -0.121 0.000 2.049 295 E HA -0.329 4.021 4.350 -0.001 0.000 0.198 295 E C 2.086 178.636 176.600 -0.084 0.000 1.007 295 E CA 1.814 58.133 56.400 -0.135 0.000 0.809 295 E CB -0.358 29.264 29.700 -0.131 0.000 0.749 295 E HN 0.639 nan 8.360 nan 0.000 0.450 296 H N 0.204 119.197 119.070 -0.128 0.000 2.357 296 H HA -0.109 4.447 4.556 -0.001 0.000 0.301 296 H C 2.090 177.356 175.328 -0.103 0.000 1.082 296 H CA 1.393 57.374 56.048 -0.112 0.000 1.342 296 H CB -0.332 29.402 29.762 -0.047 0.000 1.389 296 H HN 0.239 nan 8.280 nan 0.000 0.511 297 L N 0.090 121.327 121.223 0.024 0.000 2.012 297 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 297 L C 2.530 179.453 176.870 0.088 0.000 1.073 297 L CA 1.308 56.163 54.840 0.025 0.000 0.748 297 L CB -0.925 41.171 42.059 0.062 0.000 0.891 297 L HN 0.092 nan 8.230 nan 0.000 0.431 298 V N -0.408 119.490 119.914 -0.026 0.000 2.287 298 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 298 V C 2.604 178.635 176.094 -0.106 0.000 1.053 298 V CA 2.065 64.333 62.300 -0.053 0.000 1.027 298 V CB -0.606 31.039 31.823 -0.297 0.000 0.646 298 V HN 0.443 nan 8.190 nan 0.000 0.447 299 L N -0.531 120.545 121.223 -0.244 0.000 2.013 299 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 299 L C 2.635 179.309 176.870 -0.326 0.000 1.073 299 L CA 1.930 56.467 54.840 -0.505 0.000 0.753 299 L CB -0.630 40.914 42.059 -0.859 0.000 0.890 299 L HN 0.303 nan 8.230 nan 0.000 0.432 300 K N -0.596 119.738 120.400 -0.111 0.000 2.026 300 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 300 K C 2.017 178.610 176.600 -0.012 0.000 1.048 300 K CA 1.327 57.605 56.287 -0.015 0.000 0.929 300 K CB -0.305 32.170 32.500 -0.041 0.000 0.713 300 K HN 0.091 nan 8.250 nan 0.000 0.439 301 V N 1.814 121.728 119.914 0.000 0.000 2.407 301 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 301 V C 1.973 178.047 176.094 -0.033 0.000 1.055 301 V CA 1.520 63.805 62.300 -0.025 0.000 1.049 301 V CB -0.354 31.448 31.823 -0.035 0.000 0.662 301 V HN 0.292 nan 8.190 nan 0.000 0.455 302 L N 0.122 121.324 121.223 -0.036 0.000 2.599 302 L HA 0.299 4.638 4.340 -0.001 0.000 0.230 302 L C 1.448 178.294 176.870 -0.040 0.000 1.141 302 L CA 0.528 55.328 54.840 -0.067 0.000 0.877 302 L CB -0.637 41.328 42.059 -0.157 0.000 1.009 302 L HN 0.389 nan 8.230 nan 0.000 0.447 303 A N -0.289 122.534 122.820 0.004 0.000 2.783 303 A HA -0.291 4.028 4.320 -0.001 0.000 0.292 303 A C 0.666 178.392 177.584 0.236 0.000 1.495 303 A CA 0.751 52.857 52.037 0.116 0.000 0.787 303 A CB -2.494 16.551 19.000 0.076 0.000 1.017 303 A HN 0.508 nan 8.150 nan 0.000 0.516 304 F N -2.165 117.756 119.950 -0.047 0.000 3.048 304 F HA -0.216 4.310 4.527 -0.001 0.000 0.287 304 F C 0.346 176.096 175.800 -0.082 0.000 0.796 304 F CA 1.532 59.494 58.000 -0.063 0.000 1.111 304 F CB -1.297 37.692 39.000 -0.018 0.000 1.320 304 F HN 0.543 nan 8.300 nan 0.000 0.430 305 D N 1.707 122.117 120.400 0.017 0.000 2.522 305 D HA 0.306 4.945 4.640 -0.001 0.000 0.218 305 D C 1.239 177.459 176.300 -0.133 0.000 1.149 305 D CA -0.023 53.969 54.000 -0.013 0.000 0.981 305 D CB 0.293 41.093 40.800 0.001 0.000 1.041 305 D HN 0.319 nan 8.370 nan 0.000 0.518 306 L N 0.228 121.329 121.223 -0.204 0.000 2.664 306 L HA 0.221 4.560 4.340 -0.001 0.000 0.233 306 L C 1.226 177.772 176.870 -0.540 0.000 1.113 306 L CA 0.007 54.577 54.840 -0.449 0.000 0.896 306 L CB 0.348 42.051 42.059 -0.594 0.000 1.163 306 L HN 0.144 nan 8.230 nan 0.000 0.497 307 A N 1.471 124.088 122.820 -0.340 0.000 3.091 307 A HA 0.568 4.887 4.320 -0.001 0.000 0.264 307 A C 0.648 178.193 177.584 -0.065 0.000 1.673 307 A CA -0.153 51.761 52.037 -0.205 0.000 1.362 307 A CB -0.590 18.514 19.000 0.173 0.000 1.137 307 A HN 0.206 nan 8.150 nan 0.000 0.617 308 A N 2.551 125.328 122.820 -0.072 0.000 2.301 308 A HA 0.678 4.997 4.320 -0.001 0.000 0.298 308 A C -2.564 175.012 177.584 -0.014 0.000 1.185 308 A CA -1.650 50.381 52.037 -0.011 0.000 0.830 308 A CB 0.070 19.096 19.000 0.043 0.000 1.112 308 A HN 0.446 nan 8.150 nan 0.000 0.508 309 P HA 0.233 nan 4.420 nan 0.000 0.268 309 P C 0.076 177.413 177.300 0.062 0.000 1.205 309 P CA 0.328 63.421 63.100 -0.012 0.000 0.771 309 P CB 0.775 32.507 31.700 0.053 0.000 0.858 310 T N -1.159 113.415 114.554 0.033 0.000 2.907 310 T HA 0.462 4.811 4.350 -0.001 0.000 0.290 310 T C 1.250 176.022 174.700 0.119 0.000 1.066 310 T CA -0.832 61.312 62.100 0.073 0.000 1.012 310 T CB 0.722 69.588 68.868 -0.004 0.000 1.184 310 T HN 0.104 nan 8.240 nan 0.000 0.522 311 I N 0.934 121.572 120.570 0.112 0.000 2.194 311 I HA -0.218 3.951 4.170 -0.001 0.000 0.246 311 I C 2.687 178.742 176.117 -0.104 0.000 1.093 311 I CA 1.812 63.153 61.300 0.068 0.000 1.355 311 I CB -0.477 37.578 38.000 0.092 0.000 1.046 311 I HN 0.768 nan 8.210 nan 0.000 0.413 312 N N 0.322 118.817 118.700 -0.342 0.000 2.166 312 N HA -0.232 4.507 4.740 -0.001 0.000 0.186 312 N C 1.905 177.251 175.510 -0.273 0.000 1.019 312 N CA 1.240 54.072 53.050 -0.364 0.000 0.856 312 N CB 0.035 38.221 38.487 -0.503 0.000 0.993 312 N HN 0.336 nan 8.380 nan 0.000 0.426 313 Q N -1.163 118.489 119.800 -0.246 0.000 2.124 313 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 313 Q C 1.402 177.132 176.000 -0.450 0.000 0.977 313 Q CA 1.246 56.859 55.803 -0.316 0.000 0.850 313 Q CB -0.076 28.451 28.738 -0.351 0.000 0.901 313 Q HN 0.459 nan 8.270 nan 0.000 0.429 314 F N 0.155 119.899 119.950 -0.342 0.000 2.234 314 F HA -0.103 4.424 4.527 -0.001 0.000 0.296 314 F C 1.980 177.128 175.800 -1.086 0.000 1.089 314 F CA 0.720 58.357 58.000 -0.605 0.000 1.343 314 F CB -0.228 38.471 39.000 -0.502 0.000 1.040 314 F HN -0.003 nan 8.300 nan 0.000 0.498 315 L N -0.105 120.721 121.223 -0.662 0.000 2.042 315 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 315 L C 2.707 178.861 176.870 -1.194 0.000 1.076 315 L CA 1.978 56.286 54.840 -0.888 0.000 0.749 315 L CB -1.160 40.502 42.059 -0.662 0.000 0.893 315 L HN 0.316 nan 8.230 nan 0.000 0.432 316 T N -3.531 110.598 114.554 -0.708 0.000 2.788 316 T HA -0.237 4.113 4.350 -0.001 0.000 0.268 316 T C 1.744 176.314 174.700 -0.218 0.000 1.044 316 T CA 1.130 63.007 62.100 -0.372 0.000 1.139 316 T CB -0.286 68.506 68.868 -0.127 0.000 0.867 316 T HN 0.382 nan 8.240 nan 0.000 0.454 317 Q N -0.272 119.379 119.800 -0.248 0.000 2.079 317 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 317 Q C 2.163 178.191 176.000 0.045 0.000 0.974 317 Q CA 1.436 57.197 55.803 -0.070 0.000 0.840 317 Q CB -0.292 28.432 28.738 -0.024 0.000 0.898 317 Q HN 0.602 nan 8.270 nan 0.000 0.430 318 Y N -0.793 119.356 120.300 -0.252 0.000 2.242 318 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 318 Y C 1.940 177.596 175.900 -0.407 0.000 1.137 318 Y CA 0.208 58.039 58.100 -0.448 0.000 1.181 318 Y CB -0.642 37.399 38.460 -0.698 0.000 0.989 318 Y HN 0.101 nan 8.280 nan 0.000 0.527 319 F N -0.259 119.582 119.950 -0.182 0.000 2.307 319 F HA -0.164 4.362 4.527 -0.001 0.000 0.301 319 F C 2.047 177.877 175.800 0.050 0.000 1.076 319 F CA 0.508 58.479 58.000 -0.049 0.000 1.383 319 F CB -1.360 37.660 39.000 0.034 0.000 1.055 319 F HN 0.061 nan 8.300 nan 0.000 0.526 320 L N -1.201 120.158 121.223 0.227 0.000 2.376 320 L HA -0.146 4.193 4.340 -0.001 0.000 0.219 320 L C 1.952 178.848 176.870 0.043 0.000 1.133 320 L CA 0.786 55.691 54.840 0.108 0.000 0.816 320 L CB -0.636 41.435 42.059 0.020 0.000 0.933 320 L HN 0.246 nan 8.230 nan 0.000 0.449 321 H N -0.479 118.612 119.070 0.035 0.000 2.539 321 H HA 0.123 4.678 4.556 -0.001 0.000 0.267 321 H C 0.430 175.823 175.328 0.108 0.000 0.982 321 H CA -0.163 55.900 56.048 0.026 0.000 1.146 321 H CB 0.332 30.066 29.762 -0.046 0.000 1.382 321 H HN 0.468 nan 8.280 nan 0.000 0.577 322 Q N 1.337 121.296 119.800 0.265 0.000 2.392 322 Q HA 0.083 4.422 4.340 -0.001 0.000 0.262 322 Q C -0.148 175.917 176.000 0.108 0.000 1.003 322 Q CA 0.411 56.350 55.803 0.227 0.000 0.888 322 Q CB 0.863 29.738 28.738 0.229 0.000 1.260 322 Q HN 0.168 nan 8.270 nan 0.000 0.435 323 Q N 2.444 122.293 119.800 0.081 0.000 2.878 323 Q HA 0.303 4.642 4.340 -0.001 0.000 0.232 323 Q C -2.479 173.538 176.000 0.028 0.000 0.893 323 Q CA -1.163 54.664 55.803 0.040 0.000 0.742 323 Q CB 0.903 29.657 28.738 0.027 0.000 1.354 323 Q HN 0.415 nan 8.270 nan 0.000 0.466 324 P HA 0.659 nan 4.420 nan 0.000 0.310 324 P C -0.996 176.321 177.300 0.028 0.000 1.309 324 P CA -0.820 62.292 63.100 0.020 0.000 0.769 324 P CB 0.524 32.227 31.700 0.006 0.000 1.327 325 A N 0.970 123.803 122.820 0.021 0.000 2.477 325 A HA 0.237 4.556 4.320 -0.001 0.000 0.246 325 A C 0.320 177.888 177.584 -0.026 0.000 1.078 325 A CA -0.093 51.950 52.037 0.010 0.000 0.770 325 A CB -0.702 18.299 19.000 0.002 0.000 1.011 325 A HN 0.597 nan 8.150 nan 0.000 0.494 326 N N 1.761 120.429 118.700 -0.054 0.000 2.448 326 N HA 0.176 4.916 4.740 -0.001 0.000 0.279 326 N C 0.501 175.908 175.510 -0.171 0.000 1.025 326 N CA -0.542 52.453 53.050 -0.091 0.000 0.898 326 N CB 1.542 39.991 38.487 -0.064 0.000 1.303 326 N HN 0.543 nan 8.380 nan 0.000 0.495 327 C N 3.062 122.220 119.300 -0.236 0.000 2.440 327 C HA -0.009 4.450 4.460 -0.001 0.000 0.278 327 C C 2.371 177.094 174.990 -0.445 0.000 1.295 327 C CA 0.457 59.227 59.018 -0.412 0.000 1.738 327 C CB -0.477 26.865 27.740 -0.664 0.000 1.987 327 C HN 0.728 nan 8.230 nan 0.000 0.492 328 K N 0.867 121.076 120.400 -0.317 0.000 2.026 328 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 328 K C 1.979 178.541 176.600 -0.063 0.000 1.048 328 K CA 1.167 57.369 56.287 -0.142 0.000 0.929 328 K CB -0.323 32.135 32.500 -0.070 0.000 0.713 328 K HN 0.305 nan 8.250 nan 0.000 0.439 329 V N 1.835 121.700 119.914 -0.081 0.000 2.287 329 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 329 V C 2.003 178.078 176.094 -0.032 0.000 1.053 329 V CA 1.855 64.131 62.300 -0.041 0.000 1.027 329 V CB -0.396 31.399 31.823 -0.047 0.000 0.646 329 V HN 0.354 nan 8.190 nan 0.000 0.447 330 E N -0.054 120.008 120.200 -0.231 0.000 2.051 330 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 330 E C 2.422 179.025 176.600 0.005 0.000 0.991 330 E CA 1.644 57.724 56.400 -0.533 0.000 0.799 330 E CB -0.236 28.972 29.700 -0.821 0.000 0.748 330 E HN 0.522 nan 8.360 nan 0.000 0.449 331 S N 1.004 116.766 115.700 0.104 0.000 2.383 331 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 331 S C 1.888 176.673 174.600 0.309 0.000 1.026 331 S CA 0.584 58.996 58.200 0.354 0.000 0.981 331 S CB -0.165 63.303 63.200 0.447 0.000 0.818 331 S HN 0.115 nan 8.310 nan 0.000 0.472 332 L N 2.069 123.401 121.223 0.182 0.000 2.056 332 L HA 0.064 4.403 4.340 -0.001 0.000 0.207 332 L C 2.368 179.320 176.870 0.137 0.000 1.078 332 L CA 1.818 56.741 54.840 0.137 0.000 0.749 332 L CB -1.240 40.872 42.059 0.088 0.000 0.901 332 L HN 0.240 nan 8.230 nan 0.000 0.433 333 A N -0.689 122.262 122.820 0.217 0.000 1.908 333 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 333 A C 2.239 179.967 177.584 0.242 0.000 1.181 333 A CA 2.133 54.351 52.037 0.301 0.000 0.627 333 A CB -0.526 18.861 19.000 0.646 0.000 0.818 333 A HN 0.493 nan 8.150 nan 0.000 0.445 334 M N -1.758 118.033 119.600 0.319 0.000 2.108 334 M HA -0.132 4.347 4.480 -0.001 0.000 0.261 334 M C 2.222 178.506 176.300 -0.026 0.000 1.066 334 M CA 1.618 57.070 55.300 0.253 0.000 1.107 334 M CB -1.058 31.809 32.600 0.445 0.000 1.356 334 M HN 0.578 nan 8.290 nan 0.000 0.406 335 F N 1.638 121.282 119.950 -0.510 0.000 2.095 335 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 335 F C 1.985 177.467 175.800 -0.530 0.000 1.104 335 F CA 1.551 58.928 58.000 -1.038 0.000 1.232 335 F CB -0.532 37.868 39.000 -1.000 0.000 0.987 335 F HN -0.014 nan 8.300 nan 0.000 0.475 336 L N -0.075 120.809 121.223 -0.565 0.000 2.027 336 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 336 L C 2.866 179.476 176.870 -0.433 0.000 1.074 336 L CA 1.309 55.785 54.840 -0.608 0.000 0.745 336 L CB -1.689 40.138 42.059 -0.387 0.000 0.898 336 L HN 0.318 nan 8.230 nan 0.000 0.433 337 G N -0.625 108.039 108.800 -0.227 0.000 2.450 337 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.220 337 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.220 337 G C 1.494 176.325 174.900 -0.115 0.000 1.130 337 G CA 0.741 45.771 45.100 -0.116 0.000 0.760 337 G HN 0.394 nan 8.290 nan 0.000 0.557 338 E N -0.254 119.852 120.200 -0.158 0.000 2.072 338 E HA 0.028 4.378 4.350 -0.001 0.000 0.190 338 E C 2.577 178.989 176.600 -0.314 0.000 0.982 338 E CA 0.205 56.491 56.400 -0.189 0.000 0.803 338 E CB -0.155 29.487 29.700 -0.097 0.000 0.755 338 E HN 0.393 nan 8.360 nan 0.000 0.453 339 L N 0.898 121.838 121.223 -0.472 0.000 2.081 339 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 339 L C 2.690 179.315 176.870 -0.408 0.000 1.080 339 L CA 1.494 56.051 54.840 -0.472 0.000 0.754 339 L CB -0.643 41.041 42.059 -0.624 0.000 0.893 339 L HN 0.266 nan 8.230 nan 0.000 0.433 340 S N -0.072 115.312 115.700 -0.526 0.000 2.419 340 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 340 S C 1.883 176.299 174.600 -0.306 0.000 1.016 340 S CA 0.762 58.499 58.200 -0.771 0.000 0.974 340 S CB -0.515 62.119 63.200 -0.943 0.000 0.786 340 S HN 0.422 nan 8.310 nan 0.000 0.492 341 L N 0.649 121.735 121.223 -0.228 0.000 2.201 341 L HA 0.002 4.341 4.340 -0.001 0.000 0.212 341 L C 2.384 179.224 176.870 -0.049 0.000 1.105 341 L CA 0.697 55.457 54.840 -0.134 0.000 0.775 341 L CB -0.531 41.392 42.059 -0.227 0.000 0.913 341 L HN 0.335 nan 8.230 nan 0.000 0.440 342 I N -0.681 119.850 120.570 -0.064 0.000 2.439 342 I HA -0.120 4.049 4.170 -0.001 0.000 0.251 342 I C 0.244 176.413 176.117 0.086 0.000 1.139 342 I CA 1.156 62.451 61.300 -0.009 0.000 1.438 342 I CB -0.535 37.400 38.000 -0.109 0.000 1.085 342 I HN 0.188 nan 8.210 nan 0.000 0.427 343 D N 1.265 121.755 120.400 0.150 0.000 2.472 343 D HA 0.371 5.011 4.640 -0.001 0.000 0.234 343 D C 1.116 177.533 176.300 0.195 0.000 1.088 343 D CA -0.021 54.106 54.000 0.212 0.000 0.882 343 D CB 1.913 42.896 40.800 0.305 0.000 1.037 343 D HN -0.007 nan 8.370 nan 0.000 0.520 344 A N 2.333 125.206 122.820 0.090 0.000 1.940 344 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 344 A C 1.024 178.585 177.584 -0.038 0.000 1.176 344 A CA 1.136 53.188 52.037 0.026 0.000 0.631 344 A CB -0.010 18.951 19.000 -0.065 0.000 0.814 344 A HN 0.402 nan 8.150 nan 0.000 0.446 345 D N -1.077 119.287 120.400 -0.060 0.000 2.373 345 D HA 0.362 5.001 4.640 -0.001 0.000 0.227 345 D C -1.819 174.395 176.300 -0.143 0.000 1.091 345 D CA -2.159 51.770 54.000 -0.118 0.000 0.840 345 D CB 1.436 42.172 40.800 -0.106 0.000 1.060 345 D HN 0.094 nan 8.370 nan 0.000 0.502 346 P HA 0.023 nan 4.420 nan 0.000 0.257 346 P C 0.622 177.684 177.300 -0.397 0.000 1.241 346 P CA 0.143 63.001 63.100 -0.404 0.000 0.816 346 P CB 0.163 31.592 31.700 -0.452 0.000 1.150 347 Y N -0.250 120.070 120.300 0.034 0.000 2.439 347 Y HA -0.042 4.508 4.550 -0.001 0.000 0.292 347 Y C 2.167 178.079 175.900 0.020 0.000 1.130 347 Y CA 0.362 58.525 58.100 0.104 0.000 1.254 347 Y CB -1.113 37.413 38.460 0.108 0.000 1.000 347 Y HN -0.167 nan 8.280 nan 0.000 0.554 348 L N 0.554 121.810 121.223 0.054 0.000 2.189 348 L HA -0.234 4.105 4.340 -0.001 0.000 0.214 348 L C 1.969 178.797 176.870 -0.070 0.000 1.097 348 L CA 1.551 56.400 54.840 0.015 0.000 0.764 348 L CB -0.779 41.271 42.059 -0.015 0.000 0.900 348 L HN 0.178 nan 8.230 nan 0.000 0.436 349 K N -1.717 118.537 120.400 -0.243 0.000 2.211 349 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 349 K C -0.215 176.158 176.600 -0.378 0.000 1.050 349 K CA 0.670 56.714 56.287 -0.405 0.000 0.945 349 K CB -0.083 31.992 32.500 -0.707 0.000 0.732 349 K HN 0.145 nan 8.250 nan 0.000 0.451 350 Y N 0.817 121.120 120.300 0.005 0.000 2.342 350 Y HA 0.267 4.817 4.550 -0.001 0.000 0.334 350 Y C 0.450 176.349 175.900 -0.002 0.000 1.067 350 Y CA -1.117 56.979 58.100 -0.007 0.000 1.128 350 Y CB 0.679 39.152 38.460 0.023 0.000 1.200 350 Y HN -0.177 nan 8.280 nan 0.000 0.464 351 L N 5.255 126.550 121.223 0.121 0.000 2.439 351 L HA 0.120 4.459 4.340 -0.001 0.000 0.269 351 L C -1.345 175.537 176.870 0.020 0.000 1.179 351 L CA -1.469 53.401 54.840 0.049 0.000 0.828 351 L CB 0.562 42.625 42.059 0.006 0.000 1.106 351 L HN 0.461 nan 8.230 nan 0.000 0.467 352 P HA -0.236 nan 4.420 nan 0.000 0.216 352 P C 1.629 178.855 177.300 -0.123 0.000 1.157 352 P CA 1.753 64.877 63.100 0.040 0.000 0.880 352 P CB 0.097 31.904 31.700 0.179 0.000 0.791 353 S N -1.539 113.861 115.700 -0.500 0.000 2.399 353 S HA -0.126 4.343 4.470 -0.001 0.000 0.231 353 S C 1.966 176.501 174.600 -0.108 0.000 1.022 353 S CA 1.543 59.295 58.200 -0.746 0.000 0.983 353 S CB -1.644 60.902 63.200 -1.089 0.000 0.803 353 S HN -0.026 nan 8.310 nan 0.000 0.480 354 V N 1.931 121.736 119.914 -0.182 0.000 2.346 354 V HA -0.007 4.113 4.120 -0.001 0.000 0.244 354 V C 2.449 178.394 176.094 -0.248 0.000 1.037 354 V CA 1.543 63.630 62.300 -0.355 0.000 1.029 354 V CB -0.668 30.934 31.823 -0.369 0.000 0.663 354 V HN 0.476 nan 8.190 nan 0.000 0.454 355 I N 0.733 121.228 120.570 -0.126 0.000 2.226 355 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 355 I C 2.703 178.798 176.117 -0.035 0.000 1.100 355 I CA 1.477 62.719 61.300 -0.096 0.000 1.374 355 I CB -0.653 37.327 38.000 -0.032 0.000 1.057 355 I HN 0.275 nan 8.210 nan 0.000 0.413 356 A N 0.915 123.760 122.820 0.043 0.000 1.908 356 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 356 A C 2.555 180.357 177.584 0.363 0.000 1.181 356 A CA 2.098 54.236 52.037 0.168 0.000 0.627 356 A CB -0.880 18.190 19.000 0.116 0.000 0.818 356 A HN 0.447 nan 8.150 nan 0.000 0.445 357 A N -0.329 122.652 122.820 0.270 0.000 1.902 357 A HA 0.186 4.506 4.320 -0.001 0.000 0.217 357 A C 2.501 179.935 177.584 -0.250 0.000 1.181 357 A CA 2.070 54.008 52.037 -0.165 0.000 0.623 357 A CB -0.976 17.634 19.000 -0.650 0.000 0.818 357 A HN 1.075 nan 8.150 nan 0.000 0.443 358 A N -0.290 122.400 122.820 -0.216 0.000 1.930 358 A HA 0.237 4.556 4.320 -0.001 0.000 0.217 358 A C 2.460 180.054 177.584 0.016 0.000 1.175 358 A CA 1.844 53.788 52.037 -0.156 0.000 0.627 358 A CB -0.872 17.996 19.000 -0.220 0.000 0.815 358 A HN 0.980 nan 8.150 nan 0.000 0.443 359 A N -1.169 121.685 122.820 0.056 0.000 1.898 359 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 359 A C 2.017 179.747 177.584 0.245 0.000 1.181 359 A CA 1.558 53.653 52.037 0.097 0.000 0.620 359 A CB -0.675 18.366 19.000 0.069 0.000 0.819 359 A HN 0.607 nan 8.150 nan 0.000 0.442 360 F N 0.248 120.342 119.950 0.239 0.000 2.146 360 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 360 F C 2.201 178.215 175.800 0.357 0.000 1.096 360 F CA 2.073 60.303 58.000 0.383 0.000 1.275 360 F CB -0.674 38.674 39.000 0.580 0.000 1.008 360 F HN 0.526 nan 8.300 nan 0.000 0.480 361 H N -0.477 118.704 119.070 0.184 0.000 2.321 361 H HA -0.150 4.405 4.556 -0.001 0.000 0.300 361 H C 2.088 177.445 175.328 0.049 0.000 1.087 361 H CA 2.210 58.308 56.048 0.083 0.000 1.319 361 H CB -0.549 29.256 29.762 0.071 0.000 1.379 361 H HN 0.277 nan 8.280 nan 0.000 0.501 362 L N 0.487 121.710 121.223 -0.000 0.000 2.046 362 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 362 L C 2.419 179.308 176.870 0.032 0.000 1.077 362 L CA 1.972 56.819 54.840 0.011 0.000 0.747 362 L CB -1.371 40.754 42.059 0.109 0.000 0.896 362 L HN 0.453 nan 8.230 nan 0.000 0.432 363 A N -1.013 121.813 122.820 0.010 0.000 1.898 363 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 363 A C 2.253 179.805 177.584 -0.054 0.000 1.181 363 A CA 1.651 53.696 52.037 0.014 0.000 0.620 363 A CB -0.893 18.150 19.000 0.071 0.000 0.819 363 A HN 0.421 nan 8.150 nan 0.000 0.442 364 L N -1.812 119.299 121.223 -0.186 0.000 2.012 364 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 364 L C 2.375 179.172 176.870 -0.122 0.000 1.073 364 L CA 2.176 56.879 54.840 -0.228 0.000 0.748 364 L CB -0.631 41.188 42.059 -0.399 0.000 0.891 364 L HN 0.551 nan 8.230 nan 0.000 0.431 365 Y N -0.331 119.805 120.300 -0.273 0.000 2.181 365 Y HA -0.260 4.289 4.550 -0.001 0.000 0.288 365 Y C 2.475 178.324 175.900 -0.085 0.000 1.146 365 Y CA 2.250 60.223 58.100 -0.213 0.000 1.164 365 Y CB -0.538 37.715 38.460 -0.346 0.000 0.982 365 Y HN 0.174 nan 8.280 nan 0.000 0.515 366 T N -0.635 113.946 114.554 0.044 0.000 2.746 366 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 366 T C 1.955 176.635 174.700 -0.033 0.000 1.039 366 T CA 1.765 63.897 62.100 0.052 0.000 1.142 366 T CB -0.631 68.369 68.868 0.220 0.000 0.866 366 T HN 0.185 nan 8.240 nan 0.000 0.444 367 V N 1.535 121.426 119.914 -0.039 0.000 2.374 367 V HA -0.040 4.079 4.120 -0.001 0.000 0.241 367 V C 2.802 178.847 176.094 -0.082 0.000 1.034 367 V CA 1.921 64.194 62.300 -0.045 0.000 1.037 367 V CB -0.694 31.109 31.823 -0.032 0.000 0.682 367 V HN 0.677 nan 8.190 nan 0.000 0.463 368 T N -3.483 111.010 114.554 -0.103 0.000 3.001 368 T HA 0.355 4.704 4.350 -0.001 0.000 0.251 368 T C 1.528 176.147 174.700 -0.135 0.000 1.040 368 T CA 0.985 63.026 62.100 -0.098 0.000 0.985 368 T CB 0.918 69.745 68.868 -0.069 0.000 1.011 368 T HN 0.985 nan 8.240 nan 0.000 0.509 369 G N 1.198 109.861 108.800 -0.228 0.000 2.159 369 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.256 369 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.256 369 G C -0.135 174.690 174.900 -0.124 0.000 0.977 369 G CA 0.172 45.074 45.100 -0.332 0.000 0.652 369 G HN 0.689 nan 8.290 nan 0.000 0.531 370 Q N 0.147 119.917 119.800 -0.051 0.000 2.260 370 Q HA 0.664 5.003 4.340 -0.001 0.000 0.238 370 Q C 0.047 176.112 176.000 0.108 0.000 0.948 370 Q CA -0.090 55.733 55.803 0.034 0.000 0.895 370 Q CB 1.297 30.036 28.738 0.001 0.000 1.218 370 Q HN 0.237 nan 8.270 nan 0.000 0.470 371 S N 0.262 116.068 115.700 0.176 0.000 2.621 371 S HA 0.241 4.710 4.470 -0.001 0.000 0.302 371 S C -1.132 173.679 174.600 0.351 0.000 1.093 371 S CA -0.788 57.612 58.200 0.334 0.000 1.017 371 S CB 0.658 64.075 63.200 0.362 0.000 1.077 371 S HN 0.611 nan 8.310 nan 0.000 0.517 372 W N 5.615 127.131 121.300 0.359 0.000 2.571 372 W HA -0.041 4.619 4.660 -0.001 0.000 0.351 372 W C -2.540 174.051 176.519 0.119 0.000 1.106 372 W CA -0.569 56.893 57.345 0.194 0.000 1.158 372 W CB 0.019 29.534 29.460 0.093 0.000 1.161 372 W HN 0.351 nan 8.180 nan 0.000 0.578 373 P HA -0.011 nan 4.420 nan 0.000 0.277 373 P C 0.305 177.417 177.300 -0.314 0.000 1.240 373 P CA 0.180 63.161 63.100 -0.198 0.000 0.798 373 P CB 1.081 32.717 31.700 -0.107 0.000 0.979 374 E N 1.973 122.093 120.200 -0.133 0.000 2.118 374 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 374 E C 1.817 178.344 176.600 -0.120 0.000 0.992 374 E CA 2.272 58.615 56.400 -0.096 0.000 0.804 374 E CB -0.792 28.891 29.700 -0.028 0.000 0.741 374 E HN 0.467 nan 8.360 nan 0.000 0.458 375 S N -0.180 115.467 115.700 -0.088 0.000 2.400 375 S HA -0.171 4.299 4.470 -0.001 0.000 0.232 375 S C 2.037 176.534 174.600 -0.171 0.000 1.025 375 S CA 1.320 59.512 58.200 -0.013 0.000 0.993 375 S CB -0.509 62.798 63.200 0.177 0.000 0.808 375 S HN 0.356 nan 8.310 nan 0.000 0.478 376 L N 0.782 121.709 121.223 -0.493 0.000 2.341 376 L HA 0.097 4.436 4.340 -0.001 0.000 0.214 376 L C 2.438 179.019 176.870 -0.481 0.000 1.115 376 L CA 0.240 54.585 54.840 -0.825 0.000 0.820 376 L CB -0.296 40.821 42.059 -1.570 0.000 0.944 376 L HN 0.238 nan 8.230 nan 0.000 0.452 377 V N -0.643 119.083 119.914 -0.314 0.000 2.358 377 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 377 V C 2.500 178.590 176.094 -0.007 0.000 1.047 377 V CA 1.431 63.738 62.300 0.011 0.000 1.035 377 V CB -0.443 31.409 31.823 0.048 0.000 0.658 377 V HN 0.450 nan 8.190 nan 0.000 0.452 378 Q N 0.104 119.873 119.800 -0.051 0.000 2.079 378 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 378 Q C 2.268 178.248 176.000 -0.034 0.000 0.974 378 Q CA 1.703 57.491 55.803 -0.024 0.000 0.840 378 Q CB -0.384 28.347 28.738 -0.010 0.000 0.898 378 Q HN 0.655 nan 8.270 nan 0.000 0.430 379 K N 0.221 120.571 120.400 -0.084 0.000 2.001 379 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 379 K C 2.036 178.579 176.600 -0.096 0.000 1.048 379 K CA 1.879 58.095 56.287 -0.119 0.000 0.932 379 K CB 0.021 32.383 32.500 -0.229 0.000 0.715 379 K HN 0.333 nan 8.250 nan 0.000 0.437 380 T N -3.873 110.628 114.554 -0.089 0.000 3.044 380 T HA 0.175 4.524 4.350 -0.001 0.000 0.255 380 T C 1.425 175.941 174.700 -0.307 0.000 1.073 380 T CA 0.742 62.758 62.100 -0.140 0.000 1.125 380 T CB 0.229 69.012 68.868 -0.142 0.000 0.908 380 T HN 0.436 nan 8.240 nan 0.000 0.480 381 G N 0.769 109.508 108.800 -0.102 0.000 2.189 381 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.267 381 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.267 381 G C -0.248 174.705 174.900 0.089 0.000 0.975 381 G CA 0.321 45.404 45.100 -0.029 0.000 0.644 381 G HN 0.611 nan 8.290 nan 0.000 0.537 382 Y N 1.814 122.203 120.300 0.147 0.000 2.313 382 Y HA 0.588 5.137 4.550 -0.001 0.000 0.332 382 Y C 1.217 177.212 175.900 0.159 0.000 1.071 382 Y CA -0.770 57.378 58.100 0.081 0.000 1.169 382 Y CB 1.121 39.560 38.460 -0.035 0.000 1.192 382 Y HN 0.323 nan 8.280 nan 0.000 0.487 383 T N -1.115 113.554 114.554 0.192 0.000 2.938 383 T HA 0.386 4.735 4.350 -0.001 0.000 0.285 383 T C 0.801 175.454 174.700 -0.079 0.000 1.028 383 T CA -0.832 61.341 62.100 0.122 0.000 1.005 383 T CB 1.113 70.031 68.868 0.083 0.000 1.157 383 T HN 0.301 nan 8.240 nan 0.000 0.550 384 L N 0.264 121.432 121.223 -0.091 0.000 2.131 384 L HA 0.079 4.419 4.340 -0.001 0.000 0.210 384 L C 2.711 179.470 176.870 -0.185 0.000 1.092 384 L CA 1.584 56.286 54.840 -0.230 0.000 0.759 384 L CB -1.198 40.736 42.059 -0.208 0.000 0.903 384 L HN 0.844 nan 8.230 nan 0.000 0.435 385 E N -0.698 119.440 120.200 -0.104 0.000 2.051 385 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 385 E C 2.246 178.789 176.600 -0.095 0.000 0.991 385 E CA 1.810 58.162 56.400 -0.082 0.000 0.799 385 E CB -0.108 29.569 29.700 -0.039 0.000 0.748 385 E HN 0.576 nan 8.360 nan 0.000 0.449 386 T N -1.609 112.891 114.554 -0.091 0.000 2.904 386 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 386 T C 1.803 176.375 174.700 -0.212 0.000 1.059 386 T CA 0.860 62.897 62.100 -0.105 0.000 1.137 386 T CB -0.236 68.609 68.868 -0.038 0.000 0.879 386 T HN 0.131 nan 8.240 nan 0.000 0.467 387 L N 0.265 121.314 121.223 -0.291 0.000 2.554 387 L HA 0.260 4.599 4.340 -0.001 0.000 0.226 387 L C 2.758 179.440 176.870 -0.312 0.000 1.137 387 L CA 0.336 54.940 54.840 -0.394 0.000 0.863 387 L CB -0.428 41.311 42.059 -0.533 0.000 0.985 387 L HN 0.258 nan 8.230 nan 0.000 0.451 388 K N 1.269 121.532 120.400 -0.229 0.000 2.020 388 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 388 K C -0.492 176.021 176.600 -0.146 0.000 1.050 388 K CA 1.825 58.007 56.287 -0.176 0.000 0.929 388 K CB -0.740 31.683 32.500 -0.127 0.000 0.714 388 K HN 0.139 nan 8.250 nan 0.000 0.443 389 P HA -0.171 nan 4.420 nan 0.000 0.215 389 P C 1.532 178.750 177.300 -0.138 0.000 1.157 389 P CA 1.127 64.201 63.100 -0.044 0.000 0.868 389 P CB -0.091 31.646 31.700 0.062 0.000 0.788 390 C N -1.155 117.882 119.300 -0.439 0.000 2.446 390 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 390 C C 2.499 177.290 174.990 -0.332 0.000 1.275 390 C CA 0.439 58.968 59.018 -0.815 0.000 1.727 390 C CB -2.029 25.058 27.740 -1.088 0.000 2.010 390 C HN 0.081 nan 8.230 nan 0.000 0.486 391 L N 0.873 121.948 121.223 -0.247 0.000 2.013 391 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 391 L C 2.421 179.279 176.870 -0.021 0.000 1.073 391 L CA 1.981 56.748 54.840 -0.121 0.000 0.753 391 L CB -1.450 40.516 42.059 -0.155 0.000 0.890 391 L HN 0.405 nan 8.230 nan 0.000 0.432 392 L N -1.083 120.119 121.223 -0.035 0.000 2.093 392 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 392 L C 2.267 179.190 176.870 0.089 0.000 1.085 392 L CA 1.063 55.924 54.840 0.035 0.000 0.755 392 L CB -0.606 41.456 42.059 0.006 0.000 0.904 392 L HN 0.238 nan 8.230 nan 0.000 0.435 393 D N 0.112 120.545 120.400 0.054 0.000 2.097 393 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 393 D C 2.120 178.543 176.300 0.205 0.000 0.989 393 D CA 1.144 55.195 54.000 0.085 0.000 0.827 393 D CB -0.088 40.727 40.800 0.025 0.000 0.966 393 D HN 0.093 nan 8.370 nan 0.000 0.456 394 L N 0.254 121.609 121.223 0.219 0.000 2.093 394 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 394 L C 2.182 179.180 176.870 0.212 0.000 1.085 394 L CA 1.615 56.581 54.840 0.210 0.000 0.755 394 L CB -0.618 41.482 42.059 0.068 0.000 0.904 394 L HN 0.084 nan 8.230 nan 0.000 0.435 395 H N -0.652 118.486 119.070 0.115 0.000 2.319 395 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 395 H C 2.225 177.637 175.328 0.140 0.000 1.092 395 H CA 2.303 58.436 56.048 0.142 0.000 1.302 395 H CB 0.057 29.868 29.762 0.082 0.000 1.373 395 H HN 0.456 nan 8.280 nan 0.000 0.497 396 Q N -0.957 118.900 119.800 0.094 0.000 2.084 396 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 396 Q C 2.289 178.324 176.000 0.059 0.000 0.978 396 Q CA 1.982 57.803 55.803 0.029 0.000 0.844 396 Q CB -0.055 28.722 28.738 0.064 0.000 0.898 396 Q HN 0.464 nan 8.270 nan 0.000 0.426 397 T N 0.309 114.944 114.554 0.135 0.000 2.720 397 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 397 T C 1.429 176.216 174.700 0.146 0.000 1.037 397 T CA 1.287 63.481 62.100 0.157 0.000 1.144 397 T CB -0.413 68.582 68.868 0.212 0.000 0.864 397 T HN 0.309 nan 8.240 nan 0.000 0.444 398 Y N 1.902 122.183 120.300 -0.031 0.000 2.145 398 Y HA -0.022 4.528 4.550 -0.001 0.000 0.286 398 Y C 2.049 177.936 175.900 -0.022 0.000 1.145 398 Y CA 0.708 58.790 58.100 -0.029 0.000 1.148 398 Y CB -0.922 37.533 38.460 -0.009 0.000 0.981 398 Y HN 0.161 nan 8.280 nan 0.000 0.507 399 L N -0.398 120.760 121.223 -0.108 0.000 2.131 399 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 399 L C 2.326 179.162 176.870 -0.056 0.000 1.092 399 L CA 1.584 56.310 54.840 -0.190 0.000 0.759 399 L CB -0.411 41.501 42.059 -0.244 0.000 0.903 399 L HN 0.045 nan 8.230 nan 0.000 0.435 400 R N -0.687 119.824 120.500 0.018 0.000 2.300 400 R HA 0.148 4.487 4.340 -0.001 0.000 0.199 400 R C 2.312 178.680 176.300 0.113 0.000 0.920 400 R CA 0.492 56.626 56.100 0.057 0.000 1.046 400 R CB -0.067 30.273 30.300 0.067 0.000 0.984 400 R HN 0.264 nan 8.270 nan 0.000 0.493 401 A N 2.550 125.453 122.820 0.138 0.000 1.903 401 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 401 A C -0.493 177.194 177.584 0.172 0.000 1.191 401 A CA 1.370 53.512 52.037 0.176 0.000 0.638 401 A CB -1.305 17.843 19.000 0.248 0.000 0.823 401 A HN 0.148 nan 8.150 nan 0.000 0.451 402 P HA -0.150 nan 4.420 nan 0.000 0.222 402 P C 1.068 178.427 177.300 0.099 0.000 1.147 402 P CA 1.319 64.484 63.100 0.108 0.000 0.790 402 P CB -0.001 31.742 31.700 0.071 0.000 0.780 403 Q N -2.749 117.110 119.800 0.100 0.000 2.281 403 Q HA 0.017 4.357 4.340 -0.001 0.000 0.215 403 Q C 0.692 176.747 176.000 0.091 0.000 0.867 403 Q CA 0.129 55.977 55.803 0.076 0.000 0.940 403 Q CB -0.735 28.028 28.738 0.041 0.000 1.111 403 Q HN 0.382 nan 8.270 nan 0.000 0.513 404 H N 1.561 120.659 119.070 0.047 0.000 3.064 404 H HA 0.098 4.653 4.556 -0.001 0.000 0.329 404 H C 0.989 176.345 175.328 0.047 0.000 1.020 404 H CA 0.971 57.047 56.048 0.047 0.000 1.402 404 H CB 1.064 30.859 29.762 0.054 0.000 1.379 404 H HN 0.222 nan 8.280 nan 0.000 0.594 405 A N 4.871 127.702 122.820 0.017 0.000 1.978 405 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 405 A C 1.028 178.750 177.584 0.230 0.000 1.170 405 A CA 1.164 53.259 52.037 0.097 0.000 0.636 405 A CB -0.019 18.986 19.000 0.009 0.000 0.810 405 A HN 0.693 nan 8.150 nan 0.000 0.448 406 Q N -0.392 119.698 119.800 0.484 0.000 2.303 406 Q HA 0.447 4.787 4.340 -0.001 0.000 0.257 406 Q C 0.100 176.188 176.000 0.146 0.000 0.941 406 Q CA -0.020 55.937 55.803 0.256 0.000 0.931 406 Q CB 1.448 30.298 28.738 0.185 0.000 1.215 406 Q HN 0.340 nan 8.270 nan 0.000 0.437 407 Q N 0.548 120.420 119.800 0.119 0.000 2.127 407 Q HA 0.213 4.552 4.340 -0.001 0.000 0.222 407 Q C 0.510 176.575 176.000 0.107 0.000 0.794 407 Q CA 0.086 55.956 55.803 0.111 0.000 1.010 407 Q CB 1.020 29.825 28.738 0.111 0.000 1.170 407 Q HN 0.539 nan 8.270 nan 0.000 0.479 408 S N 0.749 116.507 115.700 0.097 0.000 2.383 408 S HA 0.000 4.469 4.470 -0.001 0.000 0.227 408 S C 1.926 176.599 174.600 0.122 0.000 1.026 408 S CA 0.728 58.986 58.200 0.097 0.000 0.981 408 S CB 0.052 63.304 63.200 0.086 0.000 0.818 408 S HN 0.326 nan 8.310 nan 0.000 0.472 409 I N 1.160 121.810 120.570 0.134 0.000 2.202 409 I HA -0.158 4.011 4.170 -0.001 0.000 0.242 409 I C 2.710 179.061 176.117 0.390 0.000 1.091 409 I CA 1.079 62.519 61.300 0.234 0.000 1.368 409 I CB -0.273 37.792 38.000 0.109 0.000 1.058 409 I HN 0.160 nan 8.210 nan 0.000 0.410 410 R N 0.519 121.222 120.500 0.338 0.000 2.083 410 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 410 R C 2.290 178.688 176.300 0.163 0.000 1.137 410 R CA 1.307 57.581 56.100 0.290 0.000 0.951 410 R CB -0.248 30.193 30.300 0.234 0.000 0.851 410 R HN 0.331 nan 8.270 nan 0.000 0.434 411 E N 0.718 121.001 120.200 0.139 0.000 2.077 411 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 411 E C 1.828 178.482 176.600 0.089 0.000 0.989 411 E CA 1.104 57.561 56.400 0.096 0.000 0.800 411 E CB -0.122 29.627 29.700 0.082 0.000 0.746 411 E HN 0.292 nan 8.360 nan 0.000 0.452 412 K N 0.040 120.504 120.400 0.105 0.000 2.009 412 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 412 K C 1.546 178.134 176.600 -0.021 0.000 1.049 412 K CA 1.318 57.626 56.287 0.035 0.000 0.929 412 K CB -0.235 32.260 32.500 -0.007 0.000 0.714 412 K HN 0.093 nan 8.250 nan 0.000 0.440 413 Y N 0.907 121.177 120.300 -0.050 0.000 2.477 413 Y HA 0.087 4.636 4.550 -0.001 0.000 0.303 413 Y C 1.387 177.251 175.900 -0.059 0.000 1.202 413 Y CA 0.400 58.441 58.100 -0.097 0.000 1.282 413 Y CB 0.344 38.635 38.460 -0.281 0.000 1.071 413 Y HN 0.061 nan 8.280 nan 0.000 0.510 414 K N -0.325 120.122 120.400 0.079 0.000 2.361 414 K HA -0.041 4.279 4.320 -0.001 0.000 0.196 414 K C 0.687 177.315 176.600 0.047 0.000 1.039 414 K CA -0.053 56.261 56.287 0.045 0.000 1.001 414 K CB 0.075 32.595 32.500 0.034 0.000 0.795 414 K HN 0.094 nan 8.250 nan 0.000 0.495 415 N N 1.037 119.778 118.700 0.069 0.000 2.407 415 N HA -0.080 4.660 4.740 -0.001 0.000 0.250 415 N C 0.855 176.346 175.510 -0.031 0.000 1.236 415 N CA 0.326 53.390 53.050 0.023 0.000 0.879 415 N CB 1.160 39.674 38.487 0.045 0.000 1.088 415 N HN 0.073 nan 8.380 nan 0.000 0.450 416 S N 2.954 118.596 115.700 -0.097 0.000 2.419 416 S HA -0.173 4.296 4.470 -0.001 0.000 0.233 416 S C 1.673 176.063 174.600 -0.351 0.000 1.016 416 S CA 1.088 59.186 58.200 -0.170 0.000 0.974 416 S CB -0.152 62.965 63.200 -0.137 0.000 0.786 416 S HN 0.749 nan 8.310 nan 0.000 0.492 417 K N 0.587 120.769 120.400 -0.364 0.000 2.113 417 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 417 K C 0.534 176.705 176.600 -0.715 0.000 1.047 417 K CA 1.536 57.481 56.287 -0.571 0.000 0.928 417 K CB -0.258 31.850 32.500 -0.654 0.000 0.716 417 K HN 0.582 nan 8.250 nan 0.000 0.446 418 Y N -0.254 119.923 120.300 -0.203 0.000 2.658 418 Y HA 0.186 4.735 4.550 -0.001 0.000 0.276 418 Y C -0.513 175.478 175.900 0.151 0.000 1.167 418 Y CA -0.219 57.879 58.100 -0.003 0.000 1.230 418 Y CB -0.108 38.283 38.460 -0.116 0.000 1.144 418 Y HN 0.222 nan 8.280 nan 0.000 0.529 419 H N -1.622 117.492 119.070 0.073 0.000 2.921 419 H HA -0.180 4.375 4.556 -0.001 0.000 0.281 419 H C 1.737 177.097 175.328 0.053 0.000 1.165 419 H CA 0.628 56.705 56.048 0.048 0.000 1.151 419 H CB -1.594 28.196 29.762 0.047 0.000 1.311 419 H HN 0.544 nan 8.280 nan 0.000 0.361 420 G N -0.446 108.427 108.800 0.122 0.000 2.258 420 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.274 420 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.274 420 G C 1.279 176.207 174.900 0.047 0.000 1.021 420 G CA 1.150 46.293 45.100 0.072 0.000 0.798 420 G HN 1.194 nan 8.290 nan 0.000 0.507 421 V N -1.467 118.490 119.914 0.072 0.000 2.720 421 V HA -0.080 4.039 4.120 -0.001 0.000 0.256 421 V C 2.694 178.667 176.094 -0.201 0.000 1.082 421 V CA 2.595 64.890 62.300 -0.008 0.000 1.101 421 V CB -0.642 31.210 31.823 0.049 0.000 0.693 421 V HN 1.231 nan 8.190 nan 0.000 0.479 422 S N 0.290 115.765 115.700 -0.376 0.000 2.515 422 S HA 0.104 4.574 4.470 -0.001 0.000 0.231 422 S C 1.673 176.178 174.600 -0.159 0.000 0.987 422 S CA 1.158 59.007 58.200 -0.584 0.000 0.936 422 S CB -0.658 62.124 63.200 -0.696 0.000 0.766 422 S HN 0.617 nan 8.310 nan 0.000 0.528 423 L N 0.739 121.920 121.223 -0.071 0.000 2.558 423 L HA 0.328 4.667 4.340 -0.001 0.000 0.225 423 L C 0.668 177.544 176.870 0.010 0.000 1.128 423 L CA -0.043 54.791 54.840 -0.011 0.000 0.868 423 L CB -0.308 41.751 42.059 0.001 0.000 1.006 423 L HN 0.267 nan 8.230 nan 0.000 0.454 424 L N 0.313 121.550 121.223 0.023 0.000 2.467 424 L HA 0.032 4.371 4.340 -0.001 0.000 0.270 424 L C 0.002 176.902 176.870 0.050 0.000 1.205 424 L CA 0.047 54.918 54.840 0.052 0.000 0.828 424 L CB 0.227 42.340 42.059 0.091 0.000 1.101 424 L HN 0.180 nan 8.230 nan 0.000 0.479 425 N N 2.244 120.953 118.700 0.015 0.000 2.455 425 N HA 0.287 5.026 4.740 -0.001 0.000 0.280 425 N C -2.384 173.070 175.510 -0.095 0.000 1.055 425 N CA -1.119 51.902 53.050 -0.048 0.000 0.961 425 N CB 0.731 39.197 38.487 -0.036 0.000 1.121 425 N HN 0.419 nan 8.380 nan 0.000 0.476 426 P HA 0.163 nan 4.420 nan 0.000 0.275 426 P C -2.592 174.638 177.300 -0.116 0.000 1.228 426 P CA -1.079 61.739 63.100 -0.470 0.000 0.786 426 P CB 0.016 31.084 31.700 -1.053 0.000 0.927 427 P HA 0.047 nan 4.420 nan 0.000 0.268 427 P C 0.839 178.264 177.300 0.209 0.000 1.205 427 P CA 0.020 63.228 63.100 0.180 0.000 0.771 427 P CB 0.868 32.773 31.700 0.342 0.000 0.858 428 E N 1.398 121.685 120.200 0.145 0.000 2.152 428 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 428 E C 0.304 177.043 176.600 0.231 0.000 0.983 428 E CA 0.644 57.125 56.400 0.135 0.000 0.818 428 E CB -0.321 29.424 29.700 0.074 0.000 0.758 428 E HN 0.569 nan 8.360 nan 0.000 0.467 429 T N -2.646 112.023 114.554 0.191 0.000 2.896 429 T HA 0.490 4.839 4.350 -0.001 0.000 0.297 429 T C 0.574 175.255 174.700 -0.033 0.000 1.108 429 T CA -0.902 61.248 62.100 0.083 0.000 1.004 429 T CB 1.662 70.564 68.868 0.057 0.000 1.159 429 T HN 0.040 nan 8.240 nan 0.000 0.499 430 L N 0.231 121.310 121.223 -0.241 0.000 2.388 430 L HA 0.332 4.672 4.340 -0.001 0.000 0.209 430 L C 0.106 176.767 176.870 -0.348 0.000 1.061 430 L CA -0.188 54.400 54.840 -0.420 0.000 0.834 430 L CB -0.469 41.313 42.059 -0.462 0.000 1.029 430 L HN 0.898 nan 8.230 nan 0.000 0.473 431 N N -0.126 118.477 118.700 -0.162 0.000 2.621 431 N HA -0.122 4.617 4.740 -0.001 0.000 0.269 431 N C -0.706 174.740 175.510 -0.107 0.000 1.154 431 N CA -0.101 52.900 53.050 -0.083 0.000 0.696 431 N CB -1.292 37.194 38.487 -0.003 0.000 0.878 431 N HN 0.011 nan 8.380 nan 0.000 0.550 432 V N 0.000 119.850 119.914 -0.107 0.000 2.409 432 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 432 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 432 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556