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 3ngo_1_A DATA FIRST_RESID 169 DATA SEQUENCE LPPRPWITLK ERDXILPSAS FTVMCYNVLC DKYATRQLYG YCPSWALNWE DATA SEQUENCE YRKKGIMEEI VNCDADIISL QEVETEQYFT LFLPALKERG YDGFFSPKSR DATA SEQUENCE AKIMSEQERK HVDGCAIFFK TEKFTLVQKH TVEFNQVAMA NSDGSEAMLN DATA SEQUENCE RVMTKDNIGV AVVLEVHKEL FXXXXXXXXX XXKQLLIVAN AHMHWDPEYS DATA SEQUENCE DVKLIQTMMF VSEVKNILEK AXXXXXXXXX XXXSIPLVLC ADLNSLPDSG DATA SEQUENCE VVEYLSNGGV ADNHKDFKEL XYNECLMNFS XXXXXXXXXX RITHGFQLKS DATA SEQUENCE AYENNLMPYT NYTFDFKGVI DYIFYSKTHM NVLGVLGPLD PQWLVENNIT DATA SEQUENCE GCPHPHIPSD HFSLLTQLEL HP 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 169 L HA 0.000 nan 4.340 nan 0.000 0.249 169 L C 0.000 176.521 176.870 -0.582 0.000 1.165 169 L CA 0.000 54.373 54.840 -0.778 0.000 0.813 169 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 170 P HA 0.589 nan 4.420 nan 0.000 0.279 170 P C -2.763 174.358 177.300 -0.299 0.000 1.252 170 P CA -1.122 61.752 63.100 -0.376 0.000 0.811 170 P CB 0.089 31.605 31.700 -0.306 0.000 1.035 171 P HA 0.220 nan 4.420 nan 0.000 0.271 171 P C -0.254 176.972 177.300 -0.124 0.000 1.216 171 P CA -0.123 62.899 63.100 -0.129 0.000 0.776 171 P CB 0.844 32.498 31.700 -0.077 0.000 0.881 172 R N 3.378 123.811 120.500 -0.111 0.000 2.543 172 R HA 0.292 4.633 4.340 0.001 0.000 0.277 172 R C -1.721 174.562 176.300 -0.028 0.000 1.074 172 R CA -1.323 54.720 56.100 -0.096 0.000 1.076 172 R CB -0.137 30.105 30.300 -0.098 0.000 0.993 172 R HN 0.463 nan 8.270 nan 0.000 0.459 173 P HA -0.016 nan 4.420 nan 0.000 0.285 173 P C -0.796 176.539 177.300 0.058 0.000 1.259 173 P CA -0.421 62.688 63.100 0.015 0.000 0.794 173 P CB 0.723 32.407 31.700 -0.027 0.000 0.940 174 W N 5.437 126.697 121.300 -0.066 0.000 2.253 174 W HA 0.232 4.893 4.660 0.000 0.000 0.322 174 W C -1.018 175.457 176.519 -0.073 0.000 1.342 174 W CA -0.142 57.162 57.345 -0.069 0.000 1.218 174 W CB 0.431 29.851 29.460 -0.066 0.000 1.205 174 W HN 0.271 nan 8.180 nan 0.000 0.551 175 I N 6.241 126.378 120.570 -0.723 0.000 2.328 175 I HA 0.070 4.241 4.170 0.001 0.000 0.287 175 I C 0.321 176.100 176.117 -0.563 0.000 1.012 175 I CA -0.382 60.625 61.300 -0.488 0.000 1.195 175 I CB 1.453 39.208 38.000 -0.409 0.000 1.350 175 I HN 0.124 nan 8.210 nan 0.000 0.464 176 T N 7.148 121.589 114.554 -0.188 0.000 2.794 176 T HA 0.310 4.660 4.350 0.001 0.000 0.296 176 T C 1.187 175.828 174.700 -0.098 0.000 0.949 176 T CA -0.192 61.880 62.100 -0.047 0.000 1.101 176 T CB 1.263 70.181 68.868 0.083 0.000 0.905 176 T HN 0.445 nan 8.240 nan 0.000 0.516 177 L N 1.826 122.988 121.223 -0.101 0.000 2.537 177 L HA 0.410 4.751 4.340 0.001 0.000 0.224 177 L C 0.879 177.724 176.870 -0.041 0.000 1.065 177 L CA 0.191 54.975 54.840 -0.093 0.000 0.860 177 L CB 0.251 42.227 42.059 -0.137 0.000 1.086 177 L HN 0.523 nan 8.230 nan 0.000 0.482 178 K N 1.074 121.462 120.400 -0.020 0.000 2.569 178 K HA 0.180 4.501 4.320 0.001 0.000 0.259 178 K C -1.316 175.295 176.600 0.017 0.000 0.932 178 K CA -0.608 55.680 56.287 0.001 0.000 0.833 178 K CB 2.044 34.544 32.500 0.001 0.000 1.340 178 K HN -0.094 nan 8.250 nan 0.000 0.429 179 E N 3.000 123.214 120.200 0.023 0.000 2.292 179 E HA 0.292 4.643 4.350 0.001 0.000 0.258 179 E C -0.445 176.169 176.600 0.024 0.000 1.115 179 E CA -0.745 55.670 56.400 0.026 0.000 0.929 179 E CB 0.842 30.556 29.700 0.024 0.000 1.161 179 E HN 0.523 nan 8.360 nan 0.000 0.453 180 R N 0.421 120.932 120.500 0.017 0.000 2.811 180 R HA 0.038 4.379 4.340 0.001 0.000 0.265 180 R C -0.309 176.011 176.300 0.033 0.000 1.026 180 R CA 0.310 56.419 56.100 0.015 0.000 1.142 180 R CB 0.062 30.363 30.300 0.000 0.000 1.027 180 R HN 0.648 nan 8.270 nan 0.000 0.465 184 L N 3.709 124.979 121.223 0.079 0.000 2.554 184 L HA 0.119 4.460 4.340 0.001 0.000 0.293 184 L C -2.285 174.677 176.870 0.154 0.000 1.252 184 L CA -0.300 54.601 54.840 0.102 0.000 0.862 184 L CB -1.211 40.907 42.059 0.098 0.000 1.113 184 L HN 0.160 nan 8.230 nan 0.000 0.510 185 P HA 0.396 nan 4.420 nan 0.000 0.287 185 P C -1.151 176.359 177.300 0.350 0.000 1.281 185 P CA -0.456 62.775 63.100 0.217 0.000 0.781 185 P CB 1.358 33.167 31.700 0.181 0.000 0.903 186 S N 1.324 117.224 115.700 0.333 0.000 2.570 186 S HA 0.841 5.311 4.470 0.001 0.000 0.270 186 S C -1.322 173.283 174.600 0.008 0.000 1.149 186 S CA -1.030 57.356 58.200 0.310 0.000 0.837 186 S CB 1.547 64.827 63.200 0.133 0.000 1.124 186 S HN 0.454 nan 8.310 nan 0.000 0.465 187 A N 1.412 124.072 122.820 -0.267 0.000 2.330 187 A HA 0.866 5.186 4.320 0.001 0.000 0.327 187 A C 0.193 177.724 177.584 -0.089 0.000 1.155 187 A CA -0.460 51.318 52.037 -0.431 0.000 0.803 187 A CB 1.017 19.398 19.000 -1.031 0.000 1.208 187 A HN 1.678 nan 8.150 nan 0.000 0.477 188 S N 1.232 116.906 115.700 -0.044 0.000 2.593 188 S HA 0.942 5.412 4.470 0.001 0.000 0.297 188 S C -0.466 174.224 174.600 0.150 0.000 1.112 188 S CA -0.460 57.738 58.200 -0.004 0.000 1.043 188 S CB 0.856 64.014 63.200 -0.069 0.000 1.054 188 S HN 1.624 nan 8.310 nan 0.000 0.516 189 F N -1.696 118.248 119.950 -0.010 0.000 2.741 189 F HA 0.740 5.267 4.527 0.001 0.000 0.311 189 F C -0.763 175.091 175.800 0.091 0.000 1.149 189 F CA -0.840 57.196 58.000 0.059 0.000 0.930 189 F CB 0.987 40.098 39.000 0.185 0.000 1.312 189 F HN 0.749 nan 8.300 nan 0.000 0.450 190 T N -0.456 114.212 114.554 0.191 0.000 2.940 190 T HA 0.835 5.185 4.350 0.001 0.000 0.288 190 T C -1.333 173.514 174.700 0.245 0.000 1.033 190 T CA -0.900 61.261 62.100 0.101 0.000 1.033 190 T CB 1.824 70.766 68.868 0.124 0.000 1.079 190 T HN 0.784 nan 8.240 nan 0.000 0.496 191 V N 2.741 122.760 119.914 0.175 0.000 2.525 191 V HA 0.469 4.589 4.120 0.001 0.000 0.299 191 V C -0.397 175.818 176.094 0.203 0.000 1.034 191 V CA -0.833 61.605 62.300 0.228 0.000 0.863 191 V CB 1.727 33.681 31.823 0.219 0.000 0.999 191 V HN 1.035 nan 8.190 nan 0.000 0.423 192 M N 4.686 124.410 119.600 0.207 0.000 2.300 192 M HA 0.616 5.097 4.480 0.001 0.000 0.348 192 M C -1.057 175.358 176.300 0.191 0.000 1.151 192 M CA -0.199 55.209 55.300 0.179 0.000 1.046 192 M CB 1.247 33.936 32.600 0.148 0.000 1.647 192 M HN 0.777 nan 8.290 nan 0.000 0.451 193 C N 6.176 125.587 119.300 0.186 0.000 2.364 193 C HA 0.694 5.155 4.460 0.001 0.000 0.324 193 C C -1.844 173.292 174.990 0.244 0.000 1.234 193 C CA -0.281 58.851 59.018 0.191 0.000 1.417 193 C CB 0.809 28.651 27.740 0.169 0.000 2.101 193 C HN 0.842 nan 8.230 nan 0.000 0.466 194 Y N 6.211 126.532 120.300 0.035 0.000 2.358 194 Y HA 0.413 4.964 4.550 0.001 0.000 0.324 194 Y C -0.756 175.108 175.900 -0.060 0.000 1.123 194 Y CA -0.759 57.351 58.100 0.017 0.000 1.067 194 Y CB 0.927 39.419 38.460 0.054 0.000 1.230 194 Y HN 0.780 nan 8.280 nan 0.000 0.429 195 N N 4.533 123.070 118.700 -0.271 0.000 2.414 195 N HA 0.188 4.929 4.740 0.001 0.000 0.256 195 N C 0.680 175.801 175.510 -0.650 0.000 1.029 195 N CA 0.175 52.910 53.050 -0.525 0.000 0.948 195 N CB 1.640 39.591 38.487 -0.894 0.000 1.102 195 N HN 0.614 nan 8.380 nan 0.000 0.496 196 V N 2.693 122.284 119.914 -0.539 0.000 3.541 196 V HA 0.216 4.336 4.120 0.001 0.000 0.267 196 V C 0.810 176.836 176.094 -0.114 0.000 1.213 196 V CA -0.143 61.892 62.300 -0.443 0.000 1.149 196 V CB -1.149 30.601 31.823 -0.122 0.000 0.822 196 V HN 0.594 nan 8.190 nan 0.000 0.462 197 L N 1.591 122.763 121.223 -0.085 0.000 2.827 197 L HA -0.148 4.193 4.340 0.001 0.000 0.637 197 L C 0.209 177.117 176.870 0.064 0.000 1.007 197 L CA 0.347 55.204 54.840 0.029 0.000 1.336 197 L CB -1.660 40.400 42.059 0.002 0.000 1.826 197 L HN 0.852 nan 8.230 nan 0.000 0.871 198 C N 1.505 120.835 119.300 0.050 0.000 2.657 198 C HA 0.459 4.919 4.460 0.001 0.000 0.404 198 C C 1.931 176.815 174.990 -0.177 0.000 1.291 198 C CA 0.058 58.996 59.018 -0.134 0.000 2.218 198 C CB 0.914 28.559 27.740 -0.159 0.000 2.687 198 C HN 0.962 nan 8.230 nan 0.000 0.634 199 D N 0.911 121.081 120.400 -0.382 0.000 2.133 199 D HA -0.212 4.429 4.640 0.001 0.000 0.195 199 D C 2.046 178.209 176.300 -0.228 0.000 0.997 199 D CA 1.986 55.832 54.000 -0.258 0.000 0.840 199 D CB -0.253 40.292 40.800 -0.424 0.000 0.947 199 D HN 0.799 nan 8.370 nan 0.000 0.452 200 K N -1.316 118.855 120.400 -0.382 0.000 2.089 200 K HA -0.217 4.104 4.320 0.001 0.000 0.210 200 K C 1.436 177.815 176.600 -0.368 0.000 1.048 200 K CA 1.626 57.621 56.287 -0.487 0.000 0.926 200 K CB -0.229 31.777 32.500 -0.823 0.000 0.714 200 K HN 0.409 nan 8.250 nan 0.000 0.448 201 Y N -1.430 118.851 120.300 -0.031 0.000 2.458 201 Y HA 0.310 4.861 4.550 0.002 0.000 0.256 201 Y C 0.568 176.541 175.900 0.120 0.000 1.159 201 Y CA -0.461 57.648 58.100 0.016 0.000 1.261 201 Y CB 0.716 39.184 38.460 0.012 0.000 1.119 201 Y HN -0.025 nan 8.280 nan 0.000 0.524 202 A N 1.810 124.728 122.820 0.164 0.000 3.091 202 A HA 0.292 4.613 4.320 0.001 0.000 0.264 202 A C 0.497 178.172 177.584 0.152 0.000 1.673 202 A CA -0.166 51.952 52.037 0.135 0.000 1.362 202 A CB -1.261 17.748 19.000 0.014 0.000 1.137 202 A HN 0.268 nan 8.150 nan 0.000 0.617 203 T N -2.363 112.327 114.554 0.227 0.000 2.945 203 T HA 0.425 4.776 4.350 0.001 0.000 0.286 203 T C 1.119 175.851 174.700 0.054 0.000 1.025 203 T CA -0.881 61.270 62.100 0.085 0.000 1.039 203 T CB 1.212 70.096 68.868 0.026 0.000 1.068 203 T HN 0.429 nan 8.240 nan 0.000 0.497 204 R N 0.392 120.882 120.500 -0.017 0.000 2.127 204 R HA -0.113 4.228 4.340 0.001 0.000 0.238 204 R C 2.391 178.627 176.300 -0.107 0.000 1.134 204 R CA 1.348 57.408 56.100 -0.066 0.000 0.975 204 R CB -0.403 29.862 30.300 -0.059 0.000 0.865 204 R HN 0.736 nan 8.270 nan 0.000 0.447 205 Q N 0.120 119.860 119.800 -0.099 0.000 2.030 205 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 205 Q C 1.980 177.853 176.000 -0.213 0.000 0.986 205 Q CA 1.174 56.900 55.803 -0.128 0.000 0.843 205 Q CB -0.018 28.657 28.738 -0.104 0.000 0.904 205 Q HN 0.193 nan 8.270 nan 0.000 0.420 206 L N -1.174 119.857 121.223 -0.320 0.000 2.341 206 L HA -0.061 4.280 4.340 0.001 0.000 0.214 206 L C 0.532 176.899 176.870 -0.838 0.000 1.115 206 L CA 1.318 55.781 54.840 -0.628 0.000 0.820 206 L CB -0.398 41.095 42.059 -0.943 0.000 0.944 206 L HN 0.241 nan 8.230 nan 0.000 0.452 207 Y N -1.363 118.754 120.300 -0.305 0.000 2.516 207 Y HA 0.400 4.950 4.550 -0.000 0.000 0.341 207 Y C 1.692 177.192 175.900 -0.667 0.000 0.912 207 Y CA -0.492 57.211 58.100 -0.661 0.000 1.167 207 Y CB -0.047 38.137 38.460 -0.459 0.000 1.195 207 Y HN -0.040 nan 8.280 nan 0.000 0.610 208 G N -0.092 108.471 108.800 -0.394 0.000 2.470 208 G HA2 -0.306 3.655 3.960 0.001 0.000 0.220 208 G HA3 -0.306 3.655 3.960 0.001 0.000 0.220 208 G C 1.149 175.956 174.900 -0.154 0.000 1.121 208 G CA 1.037 46.010 45.100 -0.212 0.000 0.766 208 G HN 0.680 nan 8.290 nan 0.000 0.553 209 Y N -1.283 118.999 120.300 -0.030 0.000 2.490 209 Y HA 0.480 5.031 4.550 0.002 0.000 0.281 209 Y C 1.008 176.909 175.900 0.001 0.000 1.174 209 Y CA -1.795 56.293 58.100 -0.019 0.000 1.295 209 Y CB -1.145 37.318 38.460 0.004 0.000 1.062 209 Y HN 0.085 nan 8.280 nan 0.000 0.522 210 C N 4.237 123.465 119.300 -0.121 0.000 2.351 210 C HA 0.630 5.090 4.460 0.001 0.000 0.326 210 C C -2.479 172.366 174.990 -0.242 0.000 1.272 210 C CA -2.805 56.140 59.018 -0.122 0.000 1.650 210 C CB 0.582 28.231 27.740 -0.152 0.000 2.257 210 C HN 0.202 nan 8.230 nan 0.000 0.505 211 P HA 0.146 nan 4.420 nan 0.000 0.272 211 P C 0.621 177.609 177.300 -0.520 0.000 1.223 211 P CA 0.331 63.171 63.100 -0.434 0.000 0.784 211 P CB 0.737 32.042 31.700 -0.658 0.000 0.923 212 S N 1.523 117.062 115.700 -0.268 0.000 2.374 212 S HA -0.134 4.336 4.470 0.001 0.000 0.227 212 S C 1.515 176.035 174.600 -0.134 0.000 1.037 212 S CA 1.329 59.444 58.200 -0.142 0.000 1.024 212 S CB -0.645 62.551 63.200 -0.007 0.000 0.861 212 S HN 0.680 nan 8.310 nan 0.000 0.456 213 W N 1.149 122.377 121.300 -0.120 0.000 2.425 213 W HA 0.142 4.801 4.660 -0.002 0.000 0.277 213 W C 1.818 178.155 176.519 -0.304 0.000 1.231 213 W CA 0.849 58.093 57.345 -0.168 0.000 1.248 213 W CB -0.926 28.421 29.460 -0.188 0.000 1.117 213 W HN 0.320 nan 8.180 nan 0.000 0.568 214 A N 0.926 123.138 122.820 -1.012 0.000 2.147 214 A HA 0.151 4.471 4.320 0.001 0.000 0.211 214 A C 2.186 179.582 177.584 -0.312 0.000 1.160 214 A CA 0.325 51.772 52.037 -0.983 0.000 0.781 214 A CB -0.631 17.572 19.000 -1.329 0.000 0.842 214 A HN 0.283 nan 8.150 nan 0.000 0.475 215 L N -0.210 120.861 121.223 -0.252 0.000 2.131 215 L HA -0.026 4.314 4.340 0.001 0.000 0.206 215 L C 1.071 177.965 176.870 0.039 0.000 1.087 215 L CA 0.226 55.010 54.840 -0.094 0.000 0.767 215 L CB -0.418 41.581 42.059 -0.100 0.000 0.917 215 L HN 0.519 nan 8.230 nan 0.000 0.441 216 N N 0.029 118.761 118.700 0.053 0.000 2.353 216 N HA -0.235 4.505 4.740 0.001 0.000 0.248 216 N C 0.765 176.406 175.510 0.219 0.000 1.240 216 N CA 0.468 53.600 53.050 0.137 0.000 0.862 216 N CB 0.330 38.893 38.487 0.127 0.000 1.086 216 N HN 0.263 nan 8.380 nan 0.000 0.453 217 W N 3.254 124.576 121.300 0.037 0.000 2.436 217 W HA -0.098 4.561 4.660 -0.001 0.000 0.284 217 W C 0.798 177.333 176.519 0.028 0.000 1.225 217 W CA 0.588 57.947 57.345 0.024 0.000 1.271 217 W CB 0.199 29.661 29.460 0.003 0.000 1.114 217 W HN 0.620 nan 8.180 nan 0.000 0.559 218 E N 0.113 120.335 120.200 0.037 0.000 2.085 218 E HA -0.262 4.089 4.350 0.001 0.000 0.194 218 E C 1.640 178.182 176.600 -0.097 0.000 0.994 218 E CA 1.595 57.960 56.400 -0.059 0.000 0.801 218 E CB -1.220 28.507 29.700 0.046 0.000 0.743 218 E HN 0.491 nan 8.360 nan 0.000 0.453 219 Y N 1.254 121.495 120.300 -0.098 0.000 2.130 219 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 219 Y C 2.467 178.255 175.900 -0.186 0.000 1.124 219 Y CA 1.719 59.769 58.100 -0.083 0.000 1.118 219 Y CB -0.055 38.429 38.460 0.040 0.000 0.994 219 Y HN -0.116 nan 8.280 nan 0.000 0.497 220 R N 0.712 121.153 120.500 -0.097 0.000 2.120 220 R HA -0.168 4.173 4.340 0.001 0.000 0.234 220 R C 2.265 178.244 176.300 -0.535 0.000 1.123 220 R CA 1.777 57.751 56.100 -0.211 0.000 0.975 220 R CB -0.299 29.988 30.300 -0.022 0.000 0.866 220 R HN 0.493 nan 8.270 nan 0.000 0.446 221 K N 0.810 120.633 120.400 -0.962 0.000 2.280 221 K HA -0.136 4.185 4.320 0.001 0.000 0.202 221 K C 1.499 177.726 176.600 -0.622 0.000 1.047 221 K CA 1.323 56.903 56.287 -1.179 0.000 0.942 221 K CB 0.008 31.524 32.500 -1.641 0.000 0.739 221 K HN 0.064 nan 8.250 nan 0.000 0.457 222 K N 0.721 120.811 120.400 -0.518 0.000 2.031 222 K HA -0.027 4.294 4.320 0.001 0.000 0.205 222 K C 2.434 178.852 176.600 -0.302 0.000 1.049 222 K CA 1.345 57.404 56.287 -0.380 0.000 0.939 222 K CB -0.340 31.926 32.500 -0.390 0.000 0.717 222 K HN 0.390 nan 8.250 nan 0.000 0.438 223 G N 1.739 110.346 108.800 -0.322 0.000 2.422 223 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 223 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 223 G C 1.452 176.320 174.900 -0.054 0.000 1.146 223 G CA 0.495 45.493 45.100 -0.171 0.000 0.769 223 G HN 0.051 nan 8.290 nan 0.000 0.547 224 I N 0.750 121.281 120.570 -0.064 0.000 2.202 224 I HA -0.066 4.104 4.170 0.001 0.000 0.242 224 I C 2.799 178.978 176.117 0.103 0.000 1.091 224 I CA 0.939 62.315 61.300 0.128 0.000 1.368 224 I CB -0.761 37.307 38.000 0.114 0.000 1.058 224 I HN 0.142 nan 8.210 nan 0.000 0.410 225 M N 0.098 119.654 119.600 -0.074 0.000 2.108 225 M HA -0.200 4.281 4.480 0.001 0.000 0.261 225 M C 2.138 178.403 176.300 -0.058 0.000 1.066 225 M CA 1.437 56.682 55.300 -0.091 0.000 1.107 225 M CB -1.277 31.203 32.600 -0.201 0.000 1.356 225 M HN 0.291 nan 8.290 nan 0.000 0.406 226 E N 0.073 120.228 120.200 -0.074 0.000 2.072 226 E HA -0.241 4.109 4.350 0.001 0.000 0.191 226 E C 1.880 178.457 176.600 -0.038 0.000 0.985 226 E CA 1.416 57.778 56.400 -0.063 0.000 0.801 226 E CB 0.097 29.749 29.700 -0.080 0.000 0.750 226 E HN 0.467 nan 8.360 nan 0.000 0.452 227 E N 0.802 120.992 120.200 -0.016 0.000 2.058 227 E HA -0.186 4.165 4.350 0.001 0.000 0.194 227 E C 1.989 178.552 176.600 -0.061 0.000 0.997 227 E CA 1.563 57.934 56.400 -0.048 0.000 0.801 227 E CB -0.263 29.401 29.700 -0.060 0.000 0.746 227 E HN 0.321 nan 8.360 nan 0.000 0.450 228 I N -0.474 120.098 120.570 0.004 0.000 2.286 228 I HA -0.201 3.970 4.170 0.001 0.000 0.245 228 I C 2.252 178.358 176.117 -0.017 0.000 1.104 228 I CA 0.537 61.840 61.300 0.005 0.000 1.397 228 I CB -0.181 37.855 38.000 0.060 0.000 1.072 228 I HN 0.048 nan 8.210 nan 0.000 0.417 229 V N 1.406 121.307 119.914 -0.022 0.000 2.255 229 V HA -0.289 3.831 4.120 0.001 0.000 0.247 229 V C 2.094 178.191 176.094 0.005 0.000 1.051 229 V CA 2.043 64.339 62.300 -0.008 0.000 1.018 229 V CB -0.754 31.052 31.823 -0.028 0.000 0.641 229 V HN 0.469 nan 8.190 nan 0.000 0.445 230 N N -0.949 117.742 118.700 -0.015 0.000 2.396 230 N HA -0.097 4.643 4.740 0.001 0.000 0.180 230 N C 1.674 177.178 175.510 -0.010 0.000 1.028 230 N CA 1.360 54.399 53.050 -0.018 0.000 0.893 230 N CB -0.534 37.934 38.487 -0.031 0.000 0.967 230 N HN 0.449 nan 8.380 nan 0.000 0.440 231 C N 0.372 119.669 119.300 -0.006 0.000 2.435 231 C HA -0.088 4.373 4.460 0.001 0.000 0.279 231 C C 1.011 176.032 174.990 0.051 0.000 1.321 231 C CA -0.053 58.976 59.018 0.018 0.000 1.752 231 C CB -1.140 26.607 27.740 0.011 0.000 1.959 231 C HN 0.540 nan 8.230 nan 0.000 0.500 232 D N -0.233 120.213 120.400 0.076 0.000 2.708 232 D HA -0.150 4.490 4.640 0.001 0.000 0.236 232 D C 0.129 176.542 176.300 0.188 0.000 1.146 232 D CA 0.658 54.736 54.000 0.131 0.000 0.662 232 D CB -0.770 40.064 40.800 0.057 0.000 1.059 232 D HN 0.612 nan 8.370 nan 0.000 0.428 233 A N 0.169 123.133 122.820 0.239 0.000 2.371 233 A HA 0.305 4.625 4.320 0.001 0.000 0.257 233 A C 1.358 179.174 177.584 0.387 0.000 1.089 233 A CA 0.122 52.316 52.037 0.263 0.000 0.794 233 A CB 0.555 19.700 19.000 0.241 0.000 1.029 233 A HN 0.256 nan 8.150 nan 0.000 0.488 234 D N 0.394 121.009 120.400 0.359 0.000 2.144 234 D HA -0.053 4.587 4.640 0.001 0.000 0.199 234 D C 0.226 176.843 176.300 0.528 0.000 0.984 234 D CA 1.698 55.966 54.000 0.446 0.000 0.834 234 D CB -0.014 41.115 40.800 0.549 0.000 0.955 234 D HN 0.525 nan 8.370 nan 0.000 0.465 235 I N 0.726 121.564 120.570 0.446 0.000 2.466 235 I HA 0.291 4.461 4.170 0.001 0.000 0.289 235 I C -0.646 175.663 176.117 0.320 0.000 1.026 235 I CA -0.555 60.953 61.300 0.347 0.000 1.078 235 I CB 2.580 40.700 38.000 0.199 0.000 1.249 235 I HN -0.321 nan 8.210 nan 0.000 0.429 236 I N 4.753 125.512 120.570 0.315 0.000 2.389 236 I HA 0.317 4.488 4.170 0.001 0.000 0.288 236 I C -0.267 176.008 176.117 0.264 0.000 0.999 236 I CA -0.188 61.266 61.300 0.256 0.000 1.129 236 I CB 1.842 39.944 38.000 0.169 0.000 1.288 236 I HN 0.439 nan 8.210 nan 0.000 0.444 237 S N 7.195 123.023 115.700 0.213 0.000 2.438 237 S HA 0.617 5.088 4.470 0.001 0.000 0.316 237 S C -0.364 174.316 174.600 0.134 0.000 1.084 237 S CA -0.550 57.748 58.200 0.164 0.000 1.107 237 S CB 0.667 63.960 63.200 0.156 0.000 0.981 237 S HN 0.339 nan 8.310 nan 0.000 0.466 238 L N 3.297 124.569 121.223 0.082 0.000 2.334 238 L HA 0.577 4.917 4.340 0.001 0.000 0.276 238 L C -0.470 176.355 176.870 -0.075 0.000 1.014 238 L CA -0.915 53.925 54.840 -0.000 0.000 0.815 238 L CB 1.773 43.797 42.059 -0.058 0.000 1.268 238 L HN 0.470 nan 8.230 nan 0.000 0.428 239 Q N 0.671 120.383 119.800 -0.147 0.000 2.351 239 Q HA 0.405 4.745 4.340 0.001 0.000 0.273 239 Q C -0.702 175.201 176.000 -0.162 0.000 1.077 239 Q CA -0.742 54.962 55.803 -0.166 0.000 0.843 239 Q CB 1.634 30.169 28.738 -0.338 0.000 1.367 239 Q HN 0.464 nan 8.270 nan 0.000 0.449 240 E N -1.075 119.111 120.200 -0.023 0.000 2.553 240 E HA -0.155 4.196 4.350 0.001 0.000 0.264 240 E C -1.033 175.548 176.600 -0.032 0.000 1.068 240 E CA 0.115 56.535 56.400 0.033 0.000 0.774 240 E CB -1.495 28.224 29.700 0.033 0.000 1.349 240 E HN 0.249 nan 8.360 nan 0.000 0.404 241 V N 1.486 121.369 119.914 -0.051 0.000 2.408 241 V HA 0.063 4.183 4.120 0.001 0.000 0.267 241 V C 0.811 176.889 176.094 -0.027 0.000 1.047 241 V CA 0.118 62.335 62.300 -0.139 0.000 0.937 241 V CB 1.331 32.971 31.823 -0.306 0.000 0.999 241 V HN 0.181 nan 8.190 nan 0.000 0.472 242 E N 3.266 123.433 120.200 -0.054 0.000 2.344 242 E HA 0.060 4.410 4.350 0.001 0.000 0.270 242 E C 0.992 177.553 176.600 -0.065 0.000 1.021 242 E CA -0.115 56.252 56.400 -0.055 0.000 0.887 242 E CB 1.168 30.765 29.700 -0.171 0.000 0.997 242 E HN 0.779 nan 8.360 nan 0.000 0.429 243 T N 3.850 118.435 114.554 0.051 0.000 2.592 243 T HA -0.295 4.056 4.350 0.001 0.000 0.267 243 T C 1.516 176.270 174.700 0.089 0.000 1.060 243 T CA 2.048 64.206 62.100 0.097 0.000 1.167 243 T CB -0.174 68.858 68.868 0.272 0.000 0.863 243 T HN 0.686 nan 8.240 nan 0.000 0.431 244 E N 0.107 120.348 120.200 0.067 0.000 2.110 244 E HA -0.187 4.164 4.350 0.001 0.000 0.193 244 E C 2.332 178.995 176.600 0.106 0.000 0.988 244 E CA 0.857 57.317 56.400 0.100 0.000 0.804 244 E CB 0.018 29.702 29.700 -0.026 0.000 0.745 244 E HN 0.356 nan 8.360 nan 0.000 0.458 245 Q N -0.480 119.360 119.800 0.067 0.000 2.167 245 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 245 Q C 1.837 177.957 176.000 0.200 0.000 0.970 245 Q CA 1.125 57.014 55.803 0.143 0.000 0.855 245 Q CB -0.528 28.338 28.738 0.213 0.000 0.911 245 Q HN 0.484 nan 8.270 nan 0.000 0.438 246 Y N 0.548 120.784 120.300 -0.106 0.000 2.081 246 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 246 Y C 1.757 177.468 175.900 -0.316 0.000 1.163 246 Y CA 1.720 59.599 58.100 -0.368 0.000 1.135 246 Y CB -0.427 37.238 38.460 -1.325 0.000 0.970 246 Y HN -0.014 nan 8.280 nan 0.000 0.498 247 F N -0.567 119.369 119.950 -0.025 0.000 2.367 247 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 247 F C 2.465 178.223 175.800 -0.071 0.000 1.094 247 F CA 1.526 59.494 58.000 -0.054 0.000 1.409 247 F CB -0.731 38.311 39.000 0.069 0.000 1.064 247 F HN 0.198 nan 8.300 nan 0.000 0.528 248 T N -3.821 110.787 114.554 0.091 0.000 3.023 248 T HA 0.242 4.593 4.350 0.001 0.000 0.253 248 T C 1.106 175.788 174.700 -0.030 0.000 1.038 248 T CA 0.388 62.515 62.100 0.046 0.000 0.962 248 T CB 0.204 69.109 68.868 0.061 0.000 1.018 248 T HN 0.196 nan 8.240 nan 0.000 0.521 249 L N -1.584 119.587 121.223 -0.087 0.000 3.099 249 L HA 0.552 4.893 4.340 0.001 0.000 0.165 249 L C 1.349 178.064 176.870 -0.259 0.000 1.151 249 L CA 0.173 54.890 54.840 -0.204 0.000 0.878 249 L CB -0.568 41.317 42.059 -0.290 0.000 1.615 249 L HN 0.034 nan 8.230 nan 0.000 0.545 250 F N 0.268 120.122 119.950 -0.161 0.000 2.069 250 F HA -0.173 4.355 4.527 0.001 0.000 0.298 250 F C 2.368 177.955 175.800 -0.355 0.000 1.113 250 F CA 2.251 60.111 58.000 -0.233 0.000 1.214 250 F CB -0.848 38.100 39.000 -0.086 0.000 0.978 250 F HN 0.193 nan 8.300 nan 0.000 0.474 251 L N 1.149 122.219 121.223 -0.255 0.000 2.027 251 L HA -0.047 4.294 4.340 0.001 0.000 0.206 251 L C -0.635 176.156 176.870 -0.131 0.000 1.074 251 L CA 2.004 56.693 54.840 -0.251 0.000 0.745 251 L CB -1.900 39.808 42.059 -0.586 0.000 0.898 251 L HN -0.093 nan 8.230 nan 0.000 0.433 252 P HA -0.070 nan 4.420 nan 0.000 0.218 252 P C 1.417 178.675 177.300 -0.069 0.000 1.152 252 P CA 1.837 64.901 63.100 -0.061 0.000 0.826 252 P CB -0.146 31.527 31.700 -0.045 0.000 0.790 253 A N 0.200 122.954 122.820 -0.110 0.000 1.898 253 A HA -0.097 4.223 4.320 0.001 0.000 0.216 253 A C 2.329 179.853 177.584 -0.100 0.000 1.181 253 A CA 1.276 53.246 52.037 -0.112 0.000 0.620 253 A CB -1.578 17.328 19.000 -0.156 0.000 0.819 253 A HN 0.115 nan 8.150 nan 0.000 0.442 254 L N -0.897 120.228 121.223 -0.163 0.000 2.217 254 L HA -0.110 4.231 4.340 0.001 0.000 0.211 254 L C 2.450 179.358 176.870 0.063 0.000 1.107 254 L CA 0.976 55.732 54.840 -0.140 0.000 0.783 254 L CB -0.368 41.341 42.059 -0.584 0.000 0.919 254 L HN 0.347 nan 8.230 nan 0.000 0.442 255 K N 0.097 120.511 120.400 0.023 0.000 2.032 255 K HA -0.194 4.126 4.320 0.001 0.000 0.209 255 K C 1.949 178.572 176.600 0.039 0.000 1.048 255 K CA 1.263 57.581 56.287 0.051 0.000 0.927 255 K CB -0.077 32.443 32.500 0.033 0.000 0.712 255 K HN 0.224 nan 8.250 nan 0.000 0.441 256 E N 0.374 120.583 120.200 0.015 0.000 2.267 256 E HA -0.164 4.187 4.350 0.001 0.000 0.197 256 E C 1.544 178.156 176.600 0.019 0.000 0.998 256 E CA 0.863 57.268 56.400 0.007 0.000 0.830 256 E CB 0.088 29.781 29.700 -0.011 0.000 0.751 256 E HN 0.202 nan 8.360 nan 0.000 0.491 257 R N -0.658 119.878 120.500 0.060 0.000 2.334 257 R HA 0.120 4.460 4.340 0.001 0.000 0.216 257 R C 1.111 177.402 176.300 -0.015 0.000 0.905 257 R CA 0.580 56.724 56.100 0.074 0.000 1.064 257 R CB 0.561 30.982 30.300 0.203 0.000 1.046 257 R HN 0.225 nan 8.270 nan 0.000 0.508 258 G N 0.527 109.317 108.800 -0.017 0.000 2.144 258 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 258 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 258 G C -0.384 174.410 174.900 -0.175 0.000 0.988 258 G CA -0.328 44.706 45.100 -0.110 0.000 0.659 258 G HN 0.288 nan 8.290 nan 0.000 0.522 259 Y N 0.350 120.626 120.300 -0.040 0.000 2.419 259 Y HA 0.676 5.227 4.550 0.001 0.000 0.328 259 Y C 0.479 176.295 175.900 -0.140 0.000 1.162 259 Y CA -0.787 57.262 58.100 -0.085 0.000 1.174 259 Y CB 1.470 39.907 38.460 -0.039 0.000 1.228 259 Y HN 0.099 nan 8.280 nan 0.000 0.473 260 D N -0.133 120.118 120.400 -0.247 0.000 2.442 260 D HA 0.664 5.304 4.640 0.001 0.000 0.254 260 D C -0.492 175.640 176.300 -0.279 0.000 1.069 260 D CA -0.352 53.485 54.000 -0.272 0.000 1.017 260 D CB 2.021 42.628 40.800 -0.322 0.000 1.172 260 D HN 0.762 nan 8.370 nan 0.000 0.561 261 G N -0.392 108.415 108.800 0.010 0.000 2.690 261 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 261 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 261 G C -2.003 173.031 174.900 0.223 0.000 1.403 261 G CA -0.550 44.546 45.100 -0.007 0.000 0.864 261 G HN 0.256 nan 8.290 nan 0.000 0.480 262 F N 0.800 120.710 119.950 -0.067 0.000 2.556 262 F HA 0.849 5.377 4.527 0.002 0.000 0.314 262 F C -1.903 173.765 175.800 -0.220 0.000 1.106 262 F CA -2.275 55.702 58.000 -0.039 0.000 0.911 262 F CB 2.199 41.208 39.000 0.016 0.000 1.190 262 F HN 0.432 nan 8.300 nan 0.000 0.448 263 F N 3.726 122.879 119.950 -1.328 0.000 2.578 263 F HA 0.764 5.291 4.527 0.001 0.000 0.311 263 F C -1.409 173.637 175.800 -1.258 0.000 1.094 263 F CA -0.543 56.619 58.000 -1.396 0.000 0.923 263 F CB 2.081 39.851 39.000 -2.050 0.000 1.230 263 F HN 0.379 nan 8.300 nan 0.000 0.450 264 S N 6.231 120.883 115.700 -1.746 0.000 2.547 264 S HA 0.579 5.049 4.470 0.001 0.000 0.281 264 S C -2.949 170.761 174.600 -1.483 0.000 1.118 264 S CA -1.207 56.140 58.200 -1.422 0.000 0.947 264 S CB 2.581 65.338 63.200 -0.738 0.000 1.053 264 S HN 0.468 nan 8.310 nan 0.000 0.482 265 P HA 0.301 nan 4.420 nan 0.000 0.277 265 P C -0.692 176.413 177.300 -0.326 0.000 1.240 265 P CA -0.602 62.176 63.100 -0.538 0.000 0.798 265 P CB 0.686 32.259 31.700 -0.211 0.000 0.979 266 K N 0.409 120.687 120.400 -0.204 0.000 2.187 266 K HA 0.168 4.489 4.320 0.001 0.000 0.247 266 K C 0.767 177.308 176.600 -0.098 0.000 1.019 266 K CA 0.042 56.240 56.287 -0.148 0.000 0.893 266 K CB -0.242 32.204 32.500 -0.089 0.000 1.025 266 K HN 0.439 nan 8.250 nan 0.000 0.500 267 S N -0.488 115.165 115.700 -0.079 0.000 3.490 267 S HA -0.196 4.274 4.470 0.001 0.000 0.301 267 S C 1.043 175.618 174.600 -0.042 0.000 1.233 267 S CA 1.307 59.481 58.200 -0.044 0.000 0.914 267 S CB -1.278 61.911 63.200 -0.018 0.000 1.047 267 S HN 0.787 nan 8.310 nan 0.000 0.602 268 R N 1.527 121.991 120.500 -0.061 0.000 2.091 268 R HA -0.077 4.263 4.340 0.001 0.000 0.238 268 R C 2.180 178.463 176.300 -0.028 0.000 1.136 268 R CA 1.784 57.855 56.100 -0.047 0.000 0.959 268 R CB -0.568 29.694 30.300 -0.063 0.000 0.856 268 R HN 0.541 nan 8.270 nan 0.000 0.437 269 A N 0.936 123.739 122.820 -0.027 0.000 2.167 269 A HA -0.032 4.288 4.320 0.001 0.000 0.214 269 A C 0.869 178.446 177.584 -0.011 0.000 1.151 269 A CA 0.278 52.306 52.037 -0.015 0.000 0.735 269 A CB -0.167 18.825 19.000 -0.014 0.000 0.802 269 A HN 0.304 nan 8.150 nan 0.000 0.467 270 K N 0.990 121.383 120.400 -0.012 0.000 2.234 270 K HA 0.372 4.692 4.320 0.001 0.000 0.282 270 K C -0.472 176.126 176.600 -0.003 0.000 1.039 270 K CA -0.683 55.600 56.287 -0.006 0.000 0.928 270 K CB 0.387 32.883 32.500 -0.006 0.000 1.039 270 K HN 0.111 nan 8.250 nan 0.000 0.470 271 I N 6.367 126.937 120.570 -0.000 0.000 2.588 271 I HA 0.104 4.274 4.170 0.001 0.000 0.283 271 I C 0.344 176.463 176.117 0.004 0.000 1.119 271 I CA 0.543 61.844 61.300 0.002 0.000 1.419 271 I CB 0.389 38.390 38.000 0.002 0.000 1.394 271 I HN 0.864 nan 8.210 nan 0.000 0.562 272 M N 3.957 123.560 119.600 0.004 0.000 2.853 272 M HA 0.331 4.811 4.480 0.001 0.000 0.273 272 M C -0.586 175.718 176.300 0.007 0.000 1.128 272 M CA -0.868 54.436 55.300 0.008 0.000 0.814 272 M CB 1.744 34.350 32.600 0.011 0.000 1.667 272 M HN 0.417 nan 8.290 nan 0.000 0.519 273 S N -0.181 115.525 115.700 0.010 0.000 2.608 273 S HA 0.228 4.698 4.470 0.001 0.000 0.261 273 S C 0.598 175.201 174.600 0.005 0.000 1.314 273 S CA 0.319 58.525 58.200 0.009 0.000 0.992 273 S CB 1.189 64.397 63.200 0.014 0.000 0.935 273 S HN 0.915 nan 8.310 nan 0.000 0.564 274 E N 0.157 120.357 120.200 -0.001 0.000 2.058 274 E HA -0.265 4.086 4.350 0.001 0.000 0.194 274 E C 2.193 178.779 176.600 -0.023 0.000 0.997 274 E CA 1.618 58.011 56.400 -0.012 0.000 0.801 274 E CB -0.214 29.479 29.700 -0.012 0.000 0.746 274 E HN 0.813 nan 8.360 nan 0.000 0.450 275 Q N 1.034 120.833 119.800 -0.001 0.000 2.061 275 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 275 Q C 1.593 177.617 176.000 0.041 0.000 0.984 275 Q CA 2.245 58.059 55.803 0.018 0.000 0.846 275 Q CB -0.017 28.761 28.738 0.066 0.000 0.902 275 Q HN 0.308 nan 8.270 nan 0.000 0.421 276 E N -0.479 119.756 120.200 0.059 0.000 2.107 276 E HA -0.171 4.180 4.350 0.001 0.000 0.191 276 E C 2.070 178.685 176.600 0.024 0.000 0.982 276 E CA 0.878 57.327 56.400 0.082 0.000 0.809 276 E CB -0.157 29.573 29.700 0.050 0.000 0.756 276 E HN 0.183 nan 8.360 nan 0.000 0.459 277 R N 1.979 122.474 120.500 -0.009 0.000 2.127 277 R HA -0.125 4.215 4.340 0.001 0.000 0.238 277 R C 1.698 177.970 176.300 -0.045 0.000 1.134 277 R CA 1.488 57.579 56.100 -0.015 0.000 0.975 277 R CB -0.021 30.272 30.300 -0.011 0.000 0.865 277 R HN 0.009 nan 8.270 nan 0.000 0.447 278 K N -1.075 119.231 120.400 -0.157 0.000 2.148 278 K HA -0.098 4.223 4.320 0.001 0.000 0.204 278 K C 1.301 177.686 176.600 -0.359 0.000 1.050 278 K CA 1.241 57.358 56.287 -0.283 0.000 0.942 278 K CB -0.041 32.159 32.500 -0.499 0.000 0.724 278 K HN 0.425 nan 8.250 nan 0.000 0.446 279 H N -0.466 118.586 119.070 -0.030 0.000 2.551 279 H HA 0.122 4.678 4.556 0.001 0.000 0.271 279 H C 0.143 175.416 175.328 -0.092 0.000 0.984 279 H CA -0.014 55.981 56.048 -0.089 0.000 1.164 279 H CB 0.126 29.814 29.762 -0.122 0.000 1.437 279 H HN -0.127 nan 8.280 nan 0.000 0.550 280 V N 4.269 124.205 119.914 0.037 0.000 2.637 280 V HA -0.015 4.106 4.120 0.001 0.000 0.296 280 V C 0.757 176.892 176.094 0.069 0.000 1.046 280 V CA -0.304 62.018 62.300 0.037 0.000 1.066 280 V CB 1.293 33.138 31.823 0.037 0.000 0.968 280 V HN 0.373 nan 8.190 nan 0.000 0.483 281 D N 2.895 123.336 120.400 0.069 0.000 2.387 281 D HA 0.720 5.360 4.640 0.001 0.000 0.255 281 D C 0.050 176.414 176.300 0.108 0.000 1.081 281 D CA -0.203 53.866 54.000 0.115 0.000 0.994 281 D CB 2.545 43.411 40.800 0.110 0.000 1.127 281 D HN 0.673 nan 8.370 nan 0.000 0.513 282 G N -1.438 107.457 108.800 0.157 0.000 2.650 282 G HA2 0.426 4.386 3.960 0.001 0.000 0.310 282 G HA3 0.426 4.386 3.960 0.001 0.000 0.310 282 G C -1.604 173.300 174.900 0.008 0.000 1.270 282 G CA -0.559 44.518 45.100 -0.040 0.000 0.810 282 G HN 0.686 nan 8.290 nan 0.000 0.493 283 C N 0.301 119.486 119.300 -0.192 0.000 2.411 283 C HA 0.924 5.385 4.460 0.001 0.000 0.330 283 C C 0.614 175.508 174.990 -0.161 0.000 1.224 283 C CA 0.122 59.058 59.018 -0.136 0.000 1.770 283 C CB 0.343 27.987 27.740 -0.159 0.000 2.297 283 C HN 1.065 nan 8.230 nan 0.000 0.507 284 A N 3.360 126.120 122.820 -0.100 0.000 2.414 284 A HA 0.895 5.216 4.320 0.001 0.000 0.306 284 A C -1.070 176.402 177.584 -0.187 0.000 1.054 284 A CA -0.378 51.529 52.037 -0.216 0.000 0.724 284 A CB 0.730 19.593 19.000 -0.228 0.000 1.267 284 A HN 0.813 nan 8.150 nan 0.000 0.418 285 I N 1.905 122.344 120.570 -0.219 0.000 2.406 285 I HA 0.457 4.627 4.170 0.001 0.000 0.290 285 I C -1.271 174.761 176.117 -0.142 0.000 0.999 285 I CA -0.231 61.053 61.300 -0.027 0.000 1.124 285 I CB 1.489 39.574 38.000 0.141 0.000 1.289 285 I HN 0.574 nan 8.210 nan 0.000 0.441 286 F N 6.308 126.363 119.950 0.175 0.000 2.507 286 F HA 0.665 5.192 4.527 0.000 0.000 0.327 286 F C -0.265 175.720 175.800 0.309 0.000 1.068 286 F CA -0.791 57.282 58.000 0.121 0.000 0.965 286 F CB 1.707 40.626 39.000 -0.134 0.000 1.192 286 F HN 0.241 nan 8.300 nan 0.000 0.476 287 F N -0.511 119.769 119.950 0.549 0.000 2.608 287 F HA 0.543 5.071 4.527 0.001 0.000 0.309 287 F C -1.110 174.934 175.800 0.407 0.000 1.103 287 F CA -1.562 56.675 58.000 0.395 0.000 0.954 287 F CB 1.009 40.047 39.000 0.065 0.000 1.267 287 F HN 0.125 nan 8.300 nan 0.000 0.444 288 K N 2.346 122.966 120.400 0.367 0.000 2.402 288 K HA 0.109 4.429 4.320 0.001 0.000 0.285 288 K C 1.101 177.824 176.600 0.206 0.000 1.054 288 K CA 0.698 56.975 56.287 -0.016 0.000 1.001 288 K CB 1.240 33.669 32.500 -0.118 0.000 0.946 288 K HN 0.981 nan 8.250 nan 0.000 0.473 289 T N -1.177 113.440 114.554 0.105 0.000 3.007 289 T HA -0.135 4.215 4.350 0.001 0.000 0.270 289 T C 1.401 176.207 174.700 0.176 0.000 1.107 289 T CA 0.842 63.077 62.100 0.224 0.000 1.118 289 T CB 0.110 69.081 68.868 0.171 0.000 0.889 289 T HN 0.637 nan 8.240 nan 0.000 0.506 290 E N 1.203 121.444 120.200 0.068 0.000 2.274 290 E HA -0.072 4.278 4.350 0.001 0.000 0.194 290 E C 1.779 178.373 176.600 -0.011 0.000 0.996 290 E CA 0.645 57.090 56.400 0.076 0.000 0.840 290 E CB 0.088 29.790 29.700 0.003 0.000 0.772 290 E HN 0.561 nan 8.360 nan 0.000 0.491 291 K N -0.844 119.392 120.400 -0.274 0.000 2.370 291 K HA 0.154 4.474 4.320 0.001 0.000 0.194 291 K C -0.316 175.439 176.600 -1.409 0.000 1.070 291 K CA 0.141 55.974 56.287 -0.757 0.000 0.998 291 K CB 0.885 32.892 32.500 -0.820 0.000 0.911 291 K HN -0.072 nan 8.250 nan 0.000 0.533 292 F N -0.143 119.409 119.950 -0.663 0.000 2.613 292 F HA 0.298 4.826 4.527 0.001 0.000 0.310 292 F C -0.313 175.376 175.800 -0.185 0.000 1.085 292 F CA -0.925 56.786 58.000 -0.482 0.000 0.945 292 F CB 2.257 41.123 39.000 -0.225 0.000 1.298 292 F HN -0.388 nan 8.300 nan 0.000 0.455 293 T N 2.863 117.494 114.554 0.129 0.000 2.824 293 T HA 0.420 4.770 4.350 0.001 0.000 0.282 293 T C -1.118 173.551 174.700 -0.053 0.000 0.993 293 T CA -0.500 61.713 62.100 0.188 0.000 0.967 293 T CB 1.520 70.567 68.868 0.298 0.000 0.960 293 T HN 0.478 nan 8.240 nan 0.000 0.441 294 L N 5.289 126.457 121.223 -0.091 0.000 2.433 294 L HA 0.245 4.585 4.340 0.001 0.000 0.275 294 L C 0.752 177.569 176.870 -0.089 0.000 1.128 294 L CA 0.624 55.335 54.840 -0.215 0.000 0.875 294 L CB 0.176 42.227 42.059 -0.013 0.000 1.171 294 L HN 0.580 nan 8.230 nan 0.000 0.463 295 V N 3.892 123.734 119.914 -0.120 0.000 2.581 295 V HA 0.176 4.297 4.120 0.001 0.000 0.240 295 V C 0.636 176.673 176.094 -0.096 0.000 1.054 295 V CA 0.746 63.005 62.300 -0.067 0.000 1.076 295 V CB -0.306 31.492 31.823 -0.042 0.000 0.748 295 V HN 0.863 nan 8.190 nan 0.000 0.474 296 Q N 0.123 119.834 119.800 -0.149 0.000 2.416 296 Q HA 0.568 4.908 4.340 0.001 0.000 0.281 296 Q C -1.322 174.429 176.000 -0.414 0.000 1.067 296 Q CA -0.753 54.897 55.803 -0.256 0.000 0.809 296 Q CB 2.670 31.308 28.738 -0.166 0.000 1.418 296 Q HN 0.434 nan 8.270 nan 0.000 0.411 297 K N 0.686 120.673 120.400 -0.688 0.000 2.371 297 K HA 0.724 5.045 4.320 0.001 0.000 0.251 297 K C -1.380 174.604 176.600 -1.026 0.000 0.934 297 K CA -0.844 54.887 56.287 -0.926 0.000 0.798 297 K CB 1.997 33.612 32.500 -1.476 0.000 1.204 297 K HN 0.642 nan 8.250 nan 0.000 0.427 298 H N -0.103 118.799 119.070 -0.279 0.000 2.894 298 H HA 0.342 4.899 4.556 0.001 0.000 0.367 298 H C -1.190 174.246 175.328 0.180 0.000 1.144 298 H CA -0.769 55.262 56.048 -0.027 0.000 1.180 298 H CB 2.590 32.349 29.762 -0.006 0.000 1.758 298 H HN 0.620 nan 8.280 nan 0.000 0.541 299 T N 2.561 117.285 114.554 0.284 0.000 2.779 299 T HA 0.386 4.736 4.350 0.001 0.000 0.280 299 T C -0.506 174.264 174.700 0.116 0.000 0.987 299 T CA -0.729 61.481 62.100 0.183 0.000 0.966 299 T CB 1.009 69.935 68.868 0.096 0.000 0.933 299 T HN 0.214 nan 8.240 nan 0.000 0.442 300 V N 3.632 123.592 119.914 0.077 0.000 2.334 300 V HA 0.346 4.467 4.120 0.001 0.000 0.281 300 V C 0.128 176.075 176.094 -0.246 0.000 1.016 300 V CA -0.764 61.567 62.300 0.051 0.000 0.832 300 V CB 1.152 33.170 31.823 0.325 0.000 0.999 300 V HN 0.836 nan 8.190 nan 0.000 0.439 301 E N 3.334 123.440 120.200 -0.158 0.000 2.046 301 E HA 0.367 4.718 4.350 0.001 0.000 0.279 301 E C 0.089 176.631 176.600 -0.098 0.000 0.989 301 E CA -0.376 55.885 56.400 -0.232 0.000 0.798 301 E CB 0.677 30.311 29.700 -0.110 0.000 1.086 301 E HN 0.564 nan 8.360 nan 0.000 0.399 302 F N 2.250 122.176 119.950 -0.041 0.000 2.216 302 F HA -0.236 4.292 4.527 0.001 0.000 0.300 302 F C 2.096 177.876 175.800 -0.033 0.000 1.085 302 F CA 0.799 58.770 58.000 -0.048 0.000 1.326 302 F CB -0.761 38.187 39.000 -0.086 0.000 1.027 302 F HN 0.506 nan 8.300 nan 0.000 0.497 303 N N 0.869 119.627 118.700 0.097 0.000 2.166 303 N HA -0.210 4.531 4.740 0.001 0.000 0.186 303 N C 1.486 177.033 175.510 0.061 0.000 1.019 303 N CA 1.473 54.557 53.050 0.056 0.000 0.856 303 N CB -0.972 37.521 38.487 0.010 0.000 0.993 303 N HN 0.432 nan 8.380 nan 0.000 0.426 304 Q N 0.340 120.173 119.800 0.055 0.000 2.083 304 Q HA 0.057 4.398 4.340 0.001 0.000 0.198 304 Q C 2.336 178.392 176.000 0.092 0.000 0.969 304 Q CA 1.094 56.931 55.803 0.058 0.000 0.838 304 Q CB -0.049 28.712 28.738 0.039 0.000 0.900 304 Q HN 0.222 nan 8.270 nan 0.000 0.436 305 V N 1.463 121.453 119.914 0.126 0.000 2.407 305 V HA -0.272 3.849 4.120 0.001 0.000 0.248 305 V C 2.345 178.553 176.094 0.189 0.000 1.055 305 V CA 1.802 64.203 62.300 0.168 0.000 1.049 305 V CB -1.037 30.900 31.823 0.190 0.000 0.662 305 V HN 0.346 nan 8.190 nan 0.000 0.455 306 A N -0.529 122.384 122.820 0.155 0.000 1.873 306 A HA -0.248 4.072 4.320 0.001 0.000 0.215 306 A C 2.163 179.823 177.584 0.128 0.000 1.186 306 A CA 2.288 54.419 52.037 0.155 0.000 0.616 306 A CB -0.534 18.535 19.000 0.115 0.000 0.823 306 A HN 0.435 nan 8.150 nan 0.000 0.442 307 M N 0.409 120.065 119.600 0.094 0.000 2.065 307 M HA -0.110 4.370 4.480 0.001 0.000 0.259 307 M C 2.177 178.518 176.300 0.069 0.000 1.071 307 M CA 1.936 57.277 55.300 0.069 0.000 1.109 307 M CB -0.776 31.855 32.600 0.051 0.000 1.313 307 M HN 0.385 nan 8.290 nan 0.000 0.408 308 A N -0.591 122.276 122.820 0.079 0.000 2.131 308 A HA -0.115 4.205 4.320 0.001 0.000 0.220 308 A C 1.556 179.179 177.584 0.066 0.000 1.158 308 A CA 1.758 53.837 52.037 0.070 0.000 0.665 308 A CB -0.750 18.297 19.000 0.078 0.000 0.795 308 A HN 0.719 nan 8.150 nan 0.000 0.460 309 N N -0.758 117.999 118.700 0.094 0.000 2.291 309 N HA 0.048 4.788 4.740 0.001 0.000 0.244 309 N C 0.824 176.366 175.510 0.052 0.000 1.216 309 N CA 0.787 53.872 53.050 0.058 0.000 0.879 309 N CB 0.742 39.294 38.487 0.108 0.000 1.167 309 N HN 0.539 nan 8.380 nan 0.000 0.515 310 S N -0.761 114.973 115.700 0.058 0.000 2.458 310 S HA 0.019 4.490 4.470 0.001 0.000 0.223 310 S C 0.484 175.099 174.600 0.024 0.000 1.019 310 S CA -0.112 58.122 58.200 0.058 0.000 0.937 310 S CB 0.055 63.291 63.200 0.059 0.000 0.788 310 S HN 0.019 nan 8.310 nan 0.000 0.511 311 D N 3.255 123.659 120.400 0.007 0.000 3.988 311 D HA 0.306 4.946 4.640 0.001 0.000 0.201 311 D C 1.119 177.412 176.300 -0.011 0.000 1.147 311 D CA 2.052 56.048 54.000 -0.006 0.000 0.749 311 D CB -0.777 40.014 40.800 -0.015 0.000 1.190 311 D HN 0.644 nan 8.370 nan 0.000 0.621 312 G N 2.329 111.122 108.800 -0.012 0.000 2.584 312 G HA2 -0.084 3.876 3.960 0.001 0.000 0.229 312 G HA3 -0.084 3.876 3.960 0.001 0.000 0.229 312 G C -0.081 174.809 174.900 -0.018 0.000 1.320 312 G CA 0.117 45.205 45.100 -0.020 0.000 0.891 312 G HN 1.250 nan 8.290 nan 0.000 0.573 313 S N -0.697 114.982 115.700 -0.035 0.000 3.394 313 S HA -0.160 4.310 4.470 0.001 0.000 0.490 313 S C 1.196 175.767 174.600 -0.049 0.000 0.702 313 S CA 1.700 59.869 58.200 -0.052 0.000 1.358 313 S CB -0.845 62.355 63.200 0.001 0.000 1.128 313 S HN 0.970 nan 8.310 nan 0.000 0.775 314 E N 2.788 122.941 120.200 -0.079 0.000 2.216 314 E HA -0.036 4.314 4.350 0.001 0.000 0.192 314 E C 2.334 178.891 176.600 -0.071 0.000 0.988 314 E CA 0.924 57.288 56.400 -0.061 0.000 0.834 314 E CB -0.200 29.464 29.700 -0.061 0.000 0.772 314 E HN 0.789 nan 8.360 nan 0.000 0.479 315 A N 1.520 124.241 122.820 -0.165 0.000 1.902 315 A HA -0.194 4.126 4.320 0.001 0.000 0.217 315 A C 2.170 179.771 177.584 0.028 0.000 1.181 315 A CA 1.130 53.050 52.037 -0.196 0.000 0.623 315 A CB -0.305 18.273 19.000 -0.704 0.000 0.818 315 A HN 0.112 nan 8.150 nan 0.000 0.443 316 M N -0.853 118.814 119.600 0.111 0.000 2.073 316 M HA -0.149 4.331 4.480 0.001 0.000 0.258 316 M C 2.301 178.674 176.300 0.122 0.000 1.070 316 M CA 1.613 57.047 55.300 0.223 0.000 1.103 316 M CB -1.199 31.523 32.600 0.204 0.000 1.321 316 M HN 0.523 nan 8.290 nan 0.000 0.405 317 L N 0.125 121.389 121.223 0.068 0.000 2.072 317 L HA -0.219 4.122 4.340 0.001 0.000 0.205 317 L C 2.056 178.947 176.870 0.035 0.000 1.079 317 L CA 1.164 56.031 54.840 0.045 0.000 0.752 317 L CB -0.315 41.760 42.059 0.027 0.000 0.906 317 L HN 0.331 nan 8.230 nan 0.000 0.436 318 N N -0.148 118.569 118.700 0.029 0.000 2.171 318 N HA -0.115 4.625 4.740 0.001 0.000 0.184 318 N C 1.837 177.374 175.510 0.044 0.000 1.021 318 N CA 1.208 54.274 53.050 0.026 0.000 0.854 318 N CB -0.153 38.344 38.487 0.016 0.000 0.994 318 N HN 0.341 nan 8.380 nan 0.000 0.426 319 R N -0.136 120.411 120.500 0.078 0.000 2.123 319 R HA 0.213 4.554 4.340 0.001 0.000 0.209 319 R C 2.026 178.370 176.300 0.074 0.000 1.078 319 R CA 0.320 56.497 56.100 0.128 0.000 1.028 319 R CB 0.146 30.568 30.300 0.203 0.000 0.939 319 R HN -0.022 nan 8.270 nan 0.000 0.463 320 V N 1.104 121.073 119.914 0.092 0.000 2.426 320 V HA -0.095 4.025 4.120 0.001 0.000 0.242 320 V C 2.180 178.284 176.094 0.017 0.000 1.036 320 V CA 1.036 63.366 62.300 0.050 0.000 1.044 320 V CB -0.166 31.714 31.823 0.095 0.000 0.688 320 V HN 0.300 nan 8.190 nan 0.000 0.462 321 M N 1.865 121.486 119.600 0.036 0.000 2.394 321 M HA -0.094 4.386 4.480 0.001 0.000 0.264 321 M C 2.028 178.325 176.300 -0.005 0.000 1.073 321 M CA 2.299 57.616 55.300 0.029 0.000 1.111 321 M CB -0.933 31.692 32.600 0.040 0.000 1.401 321 M HN 0.597 nan 8.290 nan 0.000 0.448 322 T N -1.643 112.893 114.554 -0.029 0.000 3.118 322 T HA 0.064 4.415 4.350 0.001 0.000 0.260 322 T C 0.569 175.204 174.700 -0.107 0.000 1.139 322 T CA 0.139 62.205 62.100 -0.056 0.000 1.085 322 T CB -0.156 68.679 68.868 -0.055 0.000 0.934 322 T HN 0.112 nan 8.240 nan 0.000 0.518 323 K N 2.543 122.858 120.400 -0.142 0.000 2.262 323 K HA 0.282 4.603 4.320 0.001 0.000 0.282 323 K C -0.463 176.092 176.600 -0.075 0.000 1.066 323 K CA -0.511 55.662 56.287 -0.190 0.000 0.901 323 K CB 1.348 33.638 32.500 -0.350 0.000 1.089 323 K HN 0.009 nan 8.250 nan 0.000 0.476 324 D N 1.709 122.074 120.400 -0.058 0.000 2.396 324 D HA -0.015 4.625 4.640 0.001 0.000 0.255 324 D C -0.139 176.118 176.300 -0.072 0.000 1.224 324 D CA 0.295 54.266 54.000 -0.049 0.000 0.894 324 D CB 0.013 40.792 40.800 -0.035 0.000 0.939 324 D HN 0.335 nan 8.370 nan 0.000 0.506 325 N N 0.609 119.289 118.700 -0.034 0.000 2.467 325 N HA 0.317 5.058 4.740 0.001 0.000 0.262 325 N C 0.458 175.710 175.510 -0.430 0.000 1.234 325 N CA -0.078 52.924 53.050 -0.081 0.000 0.952 325 N CB 1.712 40.275 38.487 0.127 0.000 1.158 325 N HN 0.168 nan 8.380 nan 0.000 0.463 326 I N -3.836 116.369 120.570 -0.609 0.000 3.074 326 I HA 0.806 4.977 4.170 0.001 0.000 0.310 326 I C -0.190 175.389 176.117 -0.897 0.000 1.153 326 I CA -1.003 59.721 61.300 -0.960 0.000 0.993 326 I CB 2.314 40.002 38.000 -0.521 0.000 1.237 326 I HN 0.422 nan 8.210 nan 0.000 0.443 327 G N 1.628 109.901 108.800 -0.880 0.000 2.658 327 G HA2 0.740 4.701 3.960 0.001 0.000 0.292 327 G HA3 0.740 4.701 3.960 0.001 0.000 0.292 327 G C -1.079 173.756 174.900 -0.108 0.000 1.320 327 G CA -0.686 44.071 45.100 -0.572 0.000 0.933 327 G HN 1.116 nan 8.290 nan 0.000 0.476 328 V N -2.851 117.120 119.914 0.094 0.000 3.001 328 V HA 0.998 5.119 4.120 0.001 0.000 0.314 328 V C -0.107 176.210 176.094 0.372 0.000 1.099 328 V CA -0.883 61.566 62.300 0.249 0.000 0.989 328 V CB 1.357 33.264 31.823 0.141 0.000 1.040 328 V HN 1.875 nan 8.190 nan 0.000 0.434 329 A N 2.043 125.066 122.820 0.339 0.000 2.520 329 A HA 0.930 5.250 4.320 0.001 0.000 0.298 329 A C -0.741 176.919 177.584 0.128 0.000 1.051 329 A CA -0.154 52.014 52.037 0.220 0.000 0.690 329 A CB 1.937 21.021 19.000 0.141 0.000 1.281 329 A HN 2.360 nan 8.150 nan 0.000 0.402 330 V N -0.335 119.607 119.914 0.046 0.000 2.680 330 V HA 0.868 4.988 4.120 0.001 0.000 0.309 330 V C -0.583 175.455 176.094 -0.093 0.000 1.052 330 V CA -0.831 61.422 62.300 -0.079 0.000 0.908 330 V CB 1.459 33.212 31.823 -0.116 0.000 1.001 330 V HN 0.748 nan 8.190 nan 0.000 0.431 331 V N 5.479 125.326 119.914 -0.112 0.000 2.370 331 V HA 0.505 4.626 4.120 0.001 0.000 0.279 331 V C -0.036 175.957 176.094 -0.168 0.000 1.029 331 V CA -0.271 61.973 62.300 -0.093 0.000 0.870 331 V CB 1.043 32.851 31.823 -0.024 0.000 0.984 331 V HN 0.778 nan 8.190 nan 0.000 0.451 332 L N 4.039 125.154 121.223 -0.179 0.000 2.346 332 L HA 0.587 4.927 4.340 0.001 0.000 0.274 332 L C 0.159 177.004 176.870 -0.042 0.000 1.007 332 L CA -0.517 54.199 54.840 -0.208 0.000 0.818 332 L CB 2.200 44.037 42.059 -0.371 0.000 1.284 332 L HN 0.617 nan 8.230 nan 0.000 0.424 333 E N 2.306 122.515 120.200 0.016 0.000 2.194 333 E HA 0.280 4.630 4.350 0.001 0.000 0.284 333 E C -1.241 175.464 176.600 0.174 0.000 1.035 333 E CA -0.641 55.822 56.400 0.105 0.000 0.836 333 E CB 1.461 31.233 29.700 0.119 0.000 1.070 333 E HN 0.330 nan 8.360 nan 0.000 0.401 334 V N 6.076 126.103 119.914 0.188 0.000 2.408 334 V HA 0.072 4.192 4.120 0.001 0.000 0.267 334 V C 0.121 176.325 176.094 0.184 0.000 1.047 334 V CA -0.391 61.978 62.300 0.115 0.000 0.937 334 V CB 0.239 32.181 31.823 0.198 0.000 0.999 334 V HN 0.719 nan 8.190 nan 0.000 0.472 335 H N 4.438 123.471 119.070 -0.062 0.000 3.187 335 H HA -0.003 4.553 4.556 0.001 0.000 0.286 335 H C 1.209 176.585 175.328 0.080 0.000 0.944 335 H CA -0.139 55.899 56.048 -0.017 0.000 1.429 335 H CB 0.788 30.497 29.762 -0.088 0.000 1.483 335 H HN 0.590 nan 8.280 nan 0.000 0.555 336 K N 3.179 123.729 120.400 0.250 0.000 2.173 336 K HA -0.249 4.071 4.320 0.001 0.000 0.207 336 K C 2.046 178.821 176.600 0.292 0.000 1.046 336 K CA 1.745 58.205 56.287 0.289 0.000 0.929 336 K CB -0.014 32.564 32.500 0.130 0.000 0.720 336 K HN 0.736 nan 8.250 nan 0.000 0.453 337 E N 1.060 121.351 120.200 0.152 0.000 2.153 337 E HA -0.199 4.151 4.350 0.001 0.000 0.194 337 E C 1.888 178.517 176.600 0.048 0.000 0.988 337 E CA 0.777 57.231 56.400 0.089 0.000 0.811 337 E CB -0.213 29.511 29.700 0.041 0.000 0.746 337 E HN 0.261 nan 8.360 nan 0.000 0.466 338 L N 0.321 121.529 121.223 -0.026 0.000 2.261 338 L HA -0.092 4.249 4.340 0.001 0.000 0.216 338 L C 0.814 177.515 176.870 -0.282 0.000 1.114 338 L CA 0.785 55.497 54.840 -0.213 0.000 0.777 338 L CB -0.274 41.534 42.059 -0.418 0.000 0.910 338 L HN 0.073 nan 8.230 nan 0.000 0.440 352 Q N 4.011 123.830 119.800 0.033 0.000 2.293 352 Q HA 0.342 4.683 4.340 0.001 0.000 0.263 352 Q C -1.110 174.946 176.000 0.092 0.000 1.002 352 Q CA 0.156 55.986 55.803 0.046 0.000 0.910 352 Q CB 0.609 29.361 28.738 0.023 0.000 1.185 352 Q HN 0.499 nan 8.270 nan 0.000 0.401 353 L N 4.344 125.608 121.223 0.068 0.000 2.334 353 L HA 0.642 4.983 4.340 0.001 0.000 0.272 353 L C -0.797 176.098 176.870 0.043 0.000 1.020 353 L CA -1.318 53.552 54.840 0.050 0.000 0.812 353 L CB 1.443 43.519 42.059 0.028 0.000 1.264 353 L HN 0.628 nan 8.230 nan 0.000 0.439 354 L N 2.990 124.217 121.223 0.007 0.000 2.431 354 L HA 0.608 4.948 4.340 0.001 0.000 0.266 354 L C -1.197 175.630 176.870 -0.070 0.000 0.978 354 L CA -0.198 54.624 54.840 -0.028 0.000 0.822 354 L CB 2.058 44.085 42.059 -0.052 0.000 1.310 354 L HN 0.512 nan 8.230 nan 0.000 0.409 355 I N 5.059 125.597 120.570 -0.054 0.000 2.336 355 I HA 0.648 4.819 4.170 0.001 0.000 0.292 355 I C -1.199 174.884 176.117 -0.056 0.000 0.991 355 I CA -0.468 60.796 61.300 -0.060 0.000 1.227 355 I CB 1.468 39.440 38.000 -0.046 0.000 1.366 355 I HN 0.456 nan 8.210 nan 0.000 0.466 356 V N 7.656 127.536 119.914 -0.056 0.000 2.417 356 V HA 0.827 4.947 4.120 0.001 0.000 0.291 356 V C 0.127 176.254 176.094 0.055 0.000 1.024 356 V CA -0.409 61.891 62.300 0.000 0.000 0.861 356 V CB 1.096 32.909 31.823 -0.017 0.000 0.985 356 V HN 0.864 nan 8.190 nan 0.000 0.436 357 A N 4.025 126.906 122.820 0.101 0.000 2.386 357 A HA 0.877 5.198 4.320 0.001 0.000 0.311 357 A C -0.822 176.956 177.584 0.325 0.000 1.068 357 A CA -0.662 51.506 52.037 0.218 0.000 0.743 357 A CB 1.676 20.715 19.000 0.066 0.000 1.258 357 A HN 0.727 nan 8.150 nan 0.000 0.429 358 N N 0.215 119.141 118.700 0.376 0.000 2.371 358 N HA 0.718 5.458 4.740 0.001 0.000 0.291 358 N C -0.986 174.546 175.510 0.037 0.000 1.053 358 N CA 0.304 53.478 53.050 0.207 0.000 0.870 358 N CB 1.978 40.539 38.487 0.124 0.000 1.503 358 N HN 1.054 nan 8.380 nan 0.000 0.485 359 A N 2.147 124.931 122.820 -0.059 0.000 2.515 359 A HA 0.547 4.867 4.320 0.001 0.000 0.296 359 A C -1.650 175.938 177.584 0.008 0.000 1.094 359 A CA -0.622 51.262 52.037 -0.254 0.000 0.718 359 A CB 1.187 19.814 19.000 -0.622 0.000 1.307 359 A HN 0.815 nan 8.150 nan 0.000 0.408 360 H N 1.501 120.525 119.070 -0.077 0.000 2.906 360 H HA 0.538 5.094 4.556 0.000 0.000 0.324 360 H C -1.009 174.367 175.328 0.079 0.000 0.973 360 H CA -0.889 55.159 56.048 0.000 0.000 1.321 360 H CB 0.734 30.478 29.762 -0.030 0.000 1.535 360 H HN 0.616 nan 8.280 nan 0.000 0.518 361 M N 2.515 122.274 119.600 0.265 0.000 2.283 361 M HA 0.119 4.600 4.480 0.001 0.000 0.314 361 M C 0.181 176.540 176.300 0.097 0.000 1.153 361 M CA -0.344 55.046 55.300 0.150 0.000 1.084 361 M CB 0.189 32.833 32.600 0.073 0.000 1.468 361 M HN 0.621 nan 8.290 nan 0.000 0.474 362 H N 1.735 120.787 119.070 -0.030 0.000 3.016 362 H HA -0.097 4.459 4.556 0.000 0.000 0.345 362 H C 0.401 175.704 175.328 -0.042 0.000 1.066 362 H CA 1.061 57.056 56.048 -0.089 0.000 1.390 362 H CB 0.460 30.113 29.762 -0.182 0.000 1.344 362 H HN 0.680 nan 8.280 nan 0.000 0.605 363 W N 2.953 123.843 121.300 -0.683 0.000 2.630 363 W HA 0.089 4.750 4.660 0.002 0.000 0.271 363 W C -0.183 176.091 176.519 -0.409 0.000 1.244 363 W CA 0.046 57.135 57.345 -0.427 0.000 1.353 363 W CB -0.226 29.013 29.460 -0.367 0.000 1.080 363 W HN 0.450 nan 8.180 nan 0.000 0.594 364 D N 4.261 123.687 120.400 -1.624 0.000 2.401 364 D HA 0.013 4.653 4.640 0.001 0.000 0.254 364 D C -1.286 174.762 176.300 -0.419 0.000 1.192 364 D CA -1.611 51.547 54.000 -1.403 0.000 0.885 364 D CB 1.699 41.540 40.800 -1.598 0.000 1.147 364 D HN -0.078 nan 8.370 nan 0.000 0.478 365 P HA -0.070 nan 4.420 nan 0.000 0.230 365 P C 0.429 177.699 177.300 -0.050 0.000 1.158 365 P CA 0.705 63.754 63.100 -0.086 0.000 0.769 365 P CB 0.295 31.963 31.700 -0.054 0.000 0.807 366 E N -1.453 118.729 120.200 -0.030 0.000 2.502 366 E HA -0.053 4.298 4.350 0.001 0.000 0.194 366 E C -0.013 176.410 176.600 -0.295 0.000 1.062 366 E CA 0.403 56.735 56.400 -0.113 0.000 0.867 366 E CB -0.187 29.452 29.700 -0.102 0.000 0.888 366 E HN 0.465 nan 8.360 nan 0.000 0.510 367 Y N 0.128 120.360 120.300 -0.114 0.000 2.578 367 Y HA 0.068 4.619 4.550 0.001 0.000 0.317 367 Y C 1.621 177.483 175.900 -0.064 0.000 0.940 367 Y CA -0.425 57.638 58.100 -0.061 0.000 1.174 367 Y CB 0.541 38.994 38.460 -0.013 0.000 1.198 367 Y HN 0.027 nan 8.280 nan 0.000 0.597 368 S N -1.170 114.522 115.700 -0.013 0.000 2.400 368 S HA -0.242 4.229 4.470 0.001 0.000 0.232 368 S C 1.718 176.251 174.600 -0.111 0.000 1.025 368 S CA 1.728 59.893 58.200 -0.059 0.000 0.993 368 S CB -0.183 62.978 63.200 -0.065 0.000 0.808 368 S HN 0.684 nan 8.310 nan 0.000 0.478 369 D N 1.982 122.345 120.400 -0.061 0.000 2.117 369 D HA -0.094 4.547 4.640 0.001 0.000 0.198 369 D C 2.024 178.278 176.300 -0.077 0.000 0.982 369 D CA 1.144 55.108 54.000 -0.060 0.000 0.828 369 D CB -0.796 40.112 40.800 0.180 0.000 0.967 369 D HN 0.436 nan 8.370 nan 0.000 0.464 370 V N 1.266 121.198 119.914 0.029 0.000 2.343 370 V HA -0.250 3.871 4.120 0.001 0.000 0.247 370 V C 2.613 178.647 176.094 -0.100 0.000 1.051 370 V CA 1.946 64.245 62.300 -0.001 0.000 1.036 370 V CB -0.623 31.245 31.823 0.075 0.000 0.654 370 V HN 0.178 nan 8.190 nan 0.000 0.451 371 K N -0.231 120.120 120.400 -0.081 0.000 2.057 371 K HA -0.184 4.137 4.320 0.001 0.000 0.207 371 K C 2.117 178.578 176.600 -0.232 0.000 1.049 371 K CA 1.464 57.675 56.287 -0.126 0.000 0.931 371 K CB -0.412 32.041 32.500 -0.078 0.000 0.714 371 K HN 0.275 nan 8.250 nan 0.000 0.440 372 L N 1.487 122.532 121.223 -0.296 0.000 2.056 372 L HA -0.073 4.267 4.340 0.001 0.000 0.207 372 L C 1.905 178.527 176.870 -0.412 0.000 1.078 372 L CA 1.471 56.062 54.840 -0.415 0.000 0.749 372 L CB -0.265 41.416 42.059 -0.630 0.000 0.901 372 L HN 0.125 nan 8.230 nan 0.000 0.433 373 I N -0.817 119.555 120.570 -0.332 0.000 2.252 373 I HA -0.307 3.863 4.170 0.001 0.000 0.245 373 I C 2.507 178.344 176.117 -0.468 0.000 1.102 373 I CA 1.151 62.257 61.300 -0.323 0.000 1.385 373 I CB -0.290 37.564 38.000 -0.245 0.000 1.064 373 I HN 0.373 nan 8.210 nan 0.000 0.414 374 Q N -0.019 119.492 119.800 -0.481 0.000 2.135 374 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 374 Q C 2.191 177.695 176.000 -0.827 0.000 0.981 374 Q CA 2.121 57.424 55.803 -0.833 0.000 0.856 374 Q CB -0.316 27.926 28.738 -0.827 0.000 0.902 374 Q HN 0.513 nan 8.270 nan 0.000 0.425 375 T N 0.798 115.048 114.554 -0.506 0.000 2.777 375 T HA -0.113 4.237 4.350 0.001 0.000 0.266 375 T C 1.795 176.355 174.700 -0.233 0.000 1.040 375 T CA 1.140 63.066 62.100 -0.289 0.000 1.141 375 T CB -0.116 68.627 68.868 -0.209 0.000 0.868 375 T HN 0.213 nan 8.240 nan 0.000 0.444 376 M N 0.302 119.640 119.600 -0.437 0.000 2.175 376 M HA 0.022 4.503 4.480 0.001 0.000 0.264 376 M C 2.372 178.415 176.300 -0.429 0.000 1.063 376 M CA 1.549 56.612 55.300 -0.395 0.000 1.119 376 M CB -0.438 31.901 32.600 -0.435 0.000 1.377 376 M HN 0.220 nan 8.290 nan 0.000 0.415 377 M N -1.259 117.907 119.600 -0.723 0.000 2.117 377 M HA -0.188 4.293 4.480 0.001 0.000 0.262 377 M C 2.144 178.348 176.300 -0.161 0.000 1.065 377 M CA 1.516 56.383 55.300 -0.721 0.000 1.114 377 M CB -0.495 31.716 32.600 -0.647 0.000 1.361 377 M HN 0.203 nan 8.290 nan 0.000 0.408 378 F N 0.797 120.579 119.950 -0.279 0.000 2.146 378 F HA -0.132 4.395 4.527 0.001 0.000 0.298 378 F C 2.131 177.928 175.800 -0.004 0.000 1.096 378 F CA 1.168 59.164 58.000 -0.008 0.000 1.275 378 F CB -0.532 38.473 39.000 0.009 0.000 1.008 378 F HN -0.208 nan 8.300 nan 0.000 0.480 379 V N 0.113 119.991 119.914 -0.061 0.000 2.295 379 V HA -0.286 3.835 4.120 0.001 0.000 0.246 379 V C 2.681 178.816 176.094 0.068 0.000 1.049 379 V CA 2.051 64.299 62.300 -0.086 0.000 1.024 379 V CB -1.168 30.653 31.823 -0.004 0.000 0.648 379 V HN 0.549 nan 8.190 nan 0.000 0.447 380 S N -0.397 115.366 115.700 0.106 0.000 2.383 380 S HA -0.199 4.272 4.470 0.001 0.000 0.227 380 S C 1.833 176.493 174.600 0.099 0.000 1.026 380 S CA 1.250 59.545 58.200 0.158 0.000 0.981 380 S CB -0.412 62.947 63.200 0.264 0.000 0.818 380 S HN 0.589 nan 8.310 nan 0.000 0.472 381 E N 1.102 121.334 120.200 0.052 0.000 2.153 381 E HA -0.016 4.334 4.350 0.001 0.000 0.194 381 E C 2.302 178.863 176.600 -0.064 0.000 0.988 381 E CA 0.884 57.299 56.400 0.024 0.000 0.811 381 E CB -0.624 29.120 29.700 0.074 0.000 0.746 381 E HN 0.477 nan 8.360 nan 0.000 0.466 382 V N 1.526 121.350 119.914 -0.150 0.000 2.307 382 V HA -0.228 3.892 4.120 0.001 0.000 0.245 382 V C 2.550 178.661 176.094 0.029 0.000 1.045 382 V CA 1.725 63.908 62.300 -0.195 0.000 1.024 382 V CB -0.400 31.154 31.823 -0.448 0.000 0.651 382 V HN 0.221 nan 8.190 nan 0.000 0.449 383 K N 0.166 120.685 120.400 0.199 0.000 2.089 383 K HA -0.264 4.057 4.320 0.001 0.000 0.210 383 K C 2.021 178.649 176.600 0.047 0.000 1.048 383 K CA 2.044 58.442 56.287 0.185 0.000 0.926 383 K CB -0.254 32.294 32.500 0.080 0.000 0.714 383 K HN 0.500 nan 8.250 nan 0.000 0.448 384 N N 0.625 119.334 118.700 0.015 0.000 2.120 384 N HA -0.149 4.592 4.740 0.001 0.000 0.188 384 N C 1.972 177.440 175.510 -0.070 0.000 1.024 384 N CA 1.478 54.515 53.050 -0.021 0.000 0.852 384 N CB -0.162 38.317 38.487 -0.013 0.000 1.003 384 N HN 0.252 nan 8.380 nan 0.000 0.424 385 I N 1.152 121.642 120.570 -0.134 0.000 2.208 385 I HA -0.271 3.899 4.170 0.001 0.000 0.245 385 I C 2.455 178.524 176.117 -0.081 0.000 1.097 385 I CA 0.825 61.989 61.300 -0.227 0.000 1.363 385 I CB -0.212 37.591 38.000 -0.328 0.000 1.051 385 I HN 0.082 nan 8.210 nan 0.000 0.413 386 L N 0.754 121.966 121.223 -0.018 0.000 1.994 386 L HA -0.252 4.089 4.340 0.001 0.000 0.208 386 L C 2.473 179.350 176.870 0.012 0.000 1.071 386 L CA 1.794 56.651 54.840 0.028 0.000 0.745 386 L CB -0.320 41.801 42.059 0.104 0.000 0.892 386 L HN 0.169 nan 8.230 nan 0.000 0.431 387 E N -0.269 119.931 120.200 -0.001 0.000 2.055 387 E HA -0.343 4.007 4.350 0.001 0.000 0.209 387 E C 2.104 178.703 176.600 -0.002 0.000 1.036 387 E CA 2.237 58.633 56.400 -0.006 0.000 0.849 387 E CB -0.175 29.518 29.700 -0.013 0.000 0.767 387 E HN 0.385 nan 8.360 nan 0.000 0.461 388 K N 0.174 120.568 120.400 -0.009 0.000 2.360 388 K HA -0.046 4.275 4.320 0.001 0.000 0.201 388 K C 0.732 177.340 176.600 0.014 0.000 1.046 388 K CA 0.476 56.763 56.287 0.000 0.000 0.940 388 K CB 0.026 32.523 32.500 -0.005 0.000 0.748 388 K HN 0.090 nan 8.250 nan 0.000 0.465 403 I N 4.346 124.962 120.570 0.077 0.000 2.436 403 I HA 0.501 4.671 4.170 0.001 0.000 0.289 403 I C -2.660 173.327 176.117 -0.216 0.000 1.010 403 I CA -2.540 58.743 61.300 -0.027 0.000 1.098 403 I CB 2.355 40.368 38.000 0.022 0.000 1.266 403 I HN 0.101 nan 8.210 nan 0.000 0.434 404 P HA 0.057 nan 4.420 nan 0.000 0.268 404 P C -0.988 176.250 177.300 -0.103 0.000 1.204 404 P CA -0.235 62.619 63.100 -0.410 0.000 0.768 404 P CB 1.065 32.682 31.700 -0.138 0.000 0.842 405 L N 4.896 126.094 121.223 -0.042 0.000 2.313 405 L HA 0.443 4.784 4.340 0.001 0.000 0.283 405 L C -0.993 175.911 176.870 0.056 0.000 1.013 405 L CA -0.646 54.163 54.840 -0.051 0.000 0.816 405 L CB 1.886 43.793 42.059 -0.254 0.000 1.236 405 L HN 0.083 nan 8.230 nan 0.000 0.419 406 V N 6.185 126.147 119.914 0.081 0.000 2.384 406 V HA 0.457 4.578 4.120 0.001 0.000 0.287 406 V C -0.681 175.489 176.094 0.127 0.000 1.020 406 V CA -0.542 61.861 62.300 0.172 0.000 0.850 406 V CB 1.477 33.445 31.823 0.241 0.000 0.987 406 V HN 0.663 nan 8.190 nan 0.000 0.436 407 L N 6.835 128.162 121.223 0.173 0.000 2.318 407 L HA 0.647 4.988 4.340 0.001 0.000 0.277 407 L C -0.457 176.593 176.870 0.299 0.000 1.008 407 L CA 0.054 55.008 54.840 0.189 0.000 0.846 407 L CB 0.850 42.964 42.059 0.092 0.000 1.220 407 L HN 0.696 nan 8.230 nan 0.000 0.423 408 C N 4.294 123.759 119.300 0.275 0.000 2.341 408 C HA 0.971 5.432 4.460 0.001 0.000 0.338 408 C C 0.365 175.512 174.990 0.262 0.000 1.257 408 C CA -0.268 58.911 59.018 0.267 0.000 1.883 408 C CB 0.334 28.202 27.740 0.214 0.000 2.334 408 C HN 1.036 nan 8.230 nan 0.000 0.524 409 A N 2.053 125.036 122.820 0.272 0.000 2.555 409 A HA 0.554 4.875 4.320 0.001 0.000 0.297 409 A C -1.385 176.335 177.584 0.227 0.000 1.060 409 A CA -0.333 51.840 52.037 0.226 0.000 0.710 409 A CB 0.887 20.034 19.000 0.246 0.000 1.282 409 A HN 0.756 nan 8.150 nan 0.000 0.399 410 D N 2.726 123.195 120.400 0.115 0.000 2.422 410 D HA 0.324 4.964 4.640 0.001 0.000 0.227 410 D C 0.598 177.038 176.300 0.234 0.000 1.190 410 D CA -0.089 53.980 54.000 0.115 0.000 0.905 410 D CB 0.348 41.031 40.800 -0.195 0.000 1.034 410 D HN 0.433 nan 8.370 nan 0.000 0.507 411 L N 2.872 124.276 121.223 0.302 0.000 2.492 411 L HA 0.082 4.422 4.340 0.001 0.000 0.223 411 L C 0.646 177.646 176.870 0.217 0.000 1.132 411 L CA -0.060 54.921 54.840 0.235 0.000 0.850 411 L CB -0.559 41.624 42.059 0.208 0.000 0.966 411 L HN 0.456 nan 8.230 nan 0.000 0.454 412 N N -0.067 118.795 118.700 0.270 0.000 2.710 412 N HA -0.182 4.559 4.740 0.001 0.000 0.249 412 N C -0.742 174.880 175.510 0.187 0.000 1.059 412 N CA 0.552 53.738 53.050 0.225 0.000 0.720 412 N CB -0.655 37.933 38.487 0.169 0.000 0.983 412 N HN 0.192 nan 8.380 nan 0.000 0.544 413 S N 0.078 115.933 115.700 0.260 0.000 2.571 413 S HA 0.477 4.947 4.470 0.001 0.000 0.284 413 S C 0.063 174.862 174.600 0.332 0.000 1.128 413 S CA -0.865 57.463 58.200 0.214 0.000 0.970 413 S CB 1.748 65.011 63.200 0.105 0.000 1.039 413 S HN 0.188 nan 8.310 nan 0.000 0.485 414 L N 3.117 124.508 121.223 0.280 0.000 2.472 414 L HA 0.235 4.576 4.340 0.001 0.000 0.260 414 L C -1.454 175.590 176.870 0.291 0.000 1.209 414 L CA -1.685 53.333 54.840 0.297 0.000 0.817 414 L CB 0.188 42.389 42.059 0.237 0.000 1.106 414 L HN 0.406 nan 8.230 nan 0.000 0.479 415 P HA -0.150 nan 4.420 nan 0.000 0.220 415 P C 0.585 177.989 177.300 0.175 0.000 1.148 415 P CA 1.061 64.324 63.100 0.272 0.000 0.803 415 P CB -0.018 31.823 31.700 0.234 0.000 0.782 416 D N -1.242 119.247 120.400 0.149 0.000 2.347 416 D HA -0.069 4.572 4.640 0.001 0.000 0.215 416 D C 0.625 176.996 176.300 0.119 0.000 0.976 416 D CA 0.143 54.217 54.000 0.123 0.000 0.884 416 D CB -0.771 40.095 40.800 0.111 0.000 0.915 416 D HN 0.124 nan 8.370 nan 0.000 0.526 417 S N -1.028 114.732 115.700 0.101 0.000 2.580 417 S HA 0.317 4.787 4.470 0.001 0.000 0.266 417 S C 1.740 176.318 174.600 -0.037 0.000 1.354 417 S CA -0.337 57.892 58.200 0.048 0.000 1.008 417 S CB 1.107 64.321 63.200 0.024 0.000 0.898 417 S HN 0.222 nan 8.310 nan 0.000 0.555 418 G N -0.028 108.628 108.800 -0.240 0.000 2.440 418 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 418 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 418 G C 1.413 176.108 174.900 -0.343 0.000 1.154 418 G CA 0.887 45.586 45.100 -0.668 0.000 0.767 418 G HN 1.135 nan 8.290 nan 0.000 0.552 419 V N 0.293 120.059 119.914 -0.247 0.000 2.343 419 V HA -0.145 3.976 4.120 0.001 0.000 0.247 419 V C 2.705 178.743 176.094 -0.093 0.000 1.051 419 V CA 2.336 64.544 62.300 -0.153 0.000 1.036 419 V CB -0.418 31.310 31.823 -0.159 0.000 0.654 419 V HN 0.165 nan 8.190 nan 0.000 0.451 420 V N 0.671 120.529 119.914 -0.092 0.000 2.379 420 V HA -0.204 3.916 4.120 0.001 0.000 0.245 420 V C 2.632 178.719 176.094 -0.012 0.000 1.044 420 V CA 2.307 64.559 62.300 -0.079 0.000 1.036 420 V CB -0.750 31.060 31.823 -0.023 0.000 0.664 420 V HN 0.783 nan 8.190 nan 0.000 0.453 421 E N -0.153 120.056 120.200 0.016 0.000 2.058 421 E HA -0.316 4.035 4.350 0.001 0.000 0.194 421 E C 2.236 178.866 176.600 0.051 0.000 0.997 421 E CA 2.022 58.452 56.400 0.049 0.000 0.801 421 E CB -0.358 29.388 29.700 0.076 0.000 0.746 421 E HN 0.678 nan 8.360 nan 0.000 0.450 422 Y N 1.222 121.473 120.300 -0.080 0.000 2.128 422 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 422 Y C 1.986 177.913 175.900 0.047 0.000 1.154 422 Y CA 1.927 60.011 58.100 -0.027 0.000 1.149 422 Y CB -0.326 38.084 38.460 -0.083 0.000 0.976 422 Y HN 0.052 nan 8.280 nan 0.000 0.505 423 L N -0.845 120.216 121.223 -0.271 0.000 2.093 423 L HA -0.193 4.148 4.340 0.001 0.000 0.208 423 L C 2.346 179.042 176.870 -0.290 0.000 1.085 423 L CA 1.568 56.087 54.840 -0.535 0.000 0.755 423 L CB -0.511 40.958 42.059 -0.983 0.000 0.904 423 L HN 0.151 nan 8.230 nan 0.000 0.435 424 S N -0.757 114.869 115.700 -0.123 0.000 2.478 424 S HA -0.010 4.461 4.470 0.001 0.000 0.222 424 S C 1.163 175.773 174.600 0.016 0.000 1.008 424 S CA 0.598 58.824 58.200 0.044 0.000 0.928 424 S CB -0.157 63.125 63.200 0.137 0.000 0.781 424 S HN 0.517 nan 8.310 nan 0.000 0.518 425 N N 0.217 118.902 118.700 -0.026 0.000 2.200 425 N HA 0.315 5.055 4.740 0.001 0.000 0.224 425 N C 0.918 176.337 175.510 -0.152 0.000 1.179 425 N CA 0.240 53.262 53.050 -0.047 0.000 0.877 425 N CB 0.974 39.458 38.487 -0.004 0.000 1.072 425 N HN 0.363 nan 8.380 nan 0.000 0.519 426 G N 0.310 108.923 108.800 -0.311 0.000 2.196 426 G HA2 -0.199 3.762 3.960 0.001 0.000 0.268 426 G HA3 -0.199 3.762 3.960 0.001 0.000 0.268 426 G C 0.389 174.904 174.900 -0.642 0.000 0.975 426 G CA 0.252 44.863 45.100 -0.816 0.000 0.648 426 G HN 0.724 nan 8.290 nan 0.000 0.538 427 G N -2.859 105.788 108.800 -0.254 0.000 2.315 427 G HA2 0.592 4.552 3.960 0.001 0.000 0.294 427 G HA3 0.592 4.552 3.960 0.001 0.000 0.294 427 G C -1.471 173.545 174.900 0.193 0.000 1.300 427 G CA 0.365 45.499 45.100 0.057 0.000 0.843 427 G HN 1.617 nan 8.290 nan 0.000 0.527 428 V N -0.667 119.418 119.914 0.286 0.000 3.120 428 V HA 0.791 4.911 4.120 0.001 0.000 0.303 428 V C 0.161 176.398 176.094 0.239 0.000 1.238 428 V CA 0.062 62.510 62.300 0.247 0.000 1.008 428 V CB 1.813 33.767 31.823 0.218 0.000 1.064 428 V HN 2.389 nan 8.190 nan 0.000 0.434 429 A N 2.847 125.809 122.820 0.237 0.000 2.520 429 A HA 0.323 4.644 4.320 0.001 0.000 0.245 429 A C 0.864 178.614 177.584 0.278 0.000 1.072 429 A CA 0.528 52.688 52.037 0.204 0.000 0.761 429 A CB -0.024 nan 19.000 nan 0.000 1.004 429 A HN 1.190 nan 8.150 nan 0.000 0.499 430 D N 1.793 122.294 120.400 0.168 0.000 2.403 430 D HA -0.177 4.463 4.640 0.001 0.000 0.227 430 D C 0.679 177.021 176.300 0.070 0.000 0.995 430 D CA 1.276 55.315 54.000 0.065 0.000 0.928 430 D CB -0.050 40.707 40.800 -0.072 0.000 0.887 430 D HN 0.578 nan 8.370 nan 0.000 0.529 431 N N -0.111 118.705 118.700 0.194 0.000 2.204 431 N HA -0.107 4.633 4.740 0.001 0.000 0.219 431 N C 0.093 175.772 175.510 0.281 0.000 1.151 431 N CA -0.462 52.707 53.050 0.197 0.000 0.867 431 N CB -0.691 37.852 38.487 0.092 0.000 1.043 431 N HN 0.209 nan 8.380 nan 0.000 0.516 432 H N 2.764 122.012 119.070 0.297 0.000 3.092 432 H HA -0.069 4.487 4.556 0.001 0.000 0.332 432 H C 1.049 176.459 175.328 0.137 0.000 1.029 432 H CA 1.142 57.289 56.048 0.164 0.000 1.376 432 H CB 1.194 30.992 29.762 0.061 0.000 1.329 432 H HN 0.346 nan 8.280 nan 0.000 0.598 433 K N 2.794 123.173 120.400 -0.034 0.000 2.281 433 K HA -0.152 4.168 4.320 0.001 0.000 0.203 433 K C 0.866 177.565 176.600 0.165 0.000 1.046 433 K CA 1.805 58.131 56.287 0.065 0.000 0.938 433 K CB 0.217 32.689 32.500 -0.046 0.000 0.737 433 K HN 0.403 nan 8.250 nan 0.000 0.458 434 D N 0.601 121.178 120.400 0.294 0.000 2.269 434 D HA -0.054 4.587 4.640 0.001 0.000 0.208 434 D C 0.904 177.129 176.300 -0.124 0.000 0.963 434 D CA 0.626 54.618 54.000 -0.013 0.000 0.864 434 D CB -0.158 40.499 40.800 -0.238 0.000 0.936 434 D HN 0.202 nan 8.370 nan 0.000 0.505 435 F N 1.327 121.336 119.950 0.098 0.000 2.722 435 F HA 0.011 4.538 4.527 0.001 0.000 0.298 435 F C 0.975 176.851 175.800 0.127 0.000 1.175 435 F CA 0.390 58.453 58.000 0.105 0.000 1.462 435 F CB -0.289 38.786 39.000 0.125 0.000 1.111 435 F HN -0.193 nan 8.300 nan 0.000 0.592 436 K N 0.270 120.789 120.400 0.198 0.000 3.069 436 K HA -0.302 4.019 4.320 0.001 0.000 0.267 436 K C 0.340 177.006 176.600 0.109 0.000 1.082 436 K CA 0.984 57.335 56.287 0.107 0.000 0.782 436 K CB -2.456 30.077 32.500 0.054 0.000 1.230 436 K HN 0.818 nan 8.250 nan 0.000 0.488 437 E N -0.976 119.314 120.200 0.150 0.000 2.170 437 E HA -0.275 4.076 4.350 0.001 0.000 0.214 437 E C -0.025 176.622 176.600 0.078 0.000 1.344 437 E CA 0.859 57.331 56.400 0.120 0.000 0.714 437 E CB -0.743 28.996 29.700 0.066 0.000 1.112 437 E HN 0.322 nan 8.360 nan 0.000 0.350 441 N N 1.254 119.927 118.700 -0.045 0.000 1.452 441 N HA -0.397 4.343 4.740 0.001 0.000 0.139 441 N C 1.528 176.986 175.510 -0.086 0.000 0.261 441 N CA 2.372 55.361 53.050 -0.101 0.000 1.222 441 N CB -1.288 37.155 38.487 -0.074 0.000 1.385 441 N HN 0.518 nan 8.380 nan 0.000 0.434 442 E N 0.947 121.108 120.200 -0.064 0.000 2.085 442 E HA -0.131 4.219 4.350 0.001 0.000 0.194 442 E C 2.330 178.875 176.600 -0.093 0.000 0.994 442 E CA 2.207 58.565 56.400 -0.070 0.000 0.801 442 E CB -0.410 29.257 29.700 -0.056 0.000 0.743 442 E HN 0.724 nan 8.360 nan 0.000 0.453 443 C N -0.194 119.061 119.300 -0.075 0.000 2.432 443 C HA 0.094 4.554 4.460 0.001 0.000 0.282 443 C C 2.451 177.322 174.990 -0.198 0.000 1.388 443 C CA -0.012 58.941 59.018 -0.110 0.000 1.777 443 C CB -1.366 26.362 27.740 -0.020 0.000 1.882 443 C HN 0.387 nan 8.230 nan 0.000 0.520 444 L N 1.059 122.207 121.223 -0.125 0.000 2.079 444 L HA -0.137 4.203 4.340 0.001 0.000 0.210 444 L C 2.729 179.495 176.870 -0.173 0.000 1.081 444 L CA 2.133 56.913 54.840 -0.100 0.000 0.752 444 L CB -0.409 41.559 42.059 -0.152 0.000 0.896 444 L HN 0.473 nan 8.230 nan 0.000 0.433 445 M N -2.357 117.128 119.600 -0.193 0.000 2.494 445 M HA 0.128 4.608 4.480 0.001 0.000 0.232 445 M C 1.054 177.205 176.300 -0.249 0.000 1.137 445 M CA 0.358 55.566 55.300 -0.154 0.000 1.012 445 M CB -0.328 32.226 32.600 -0.076 0.000 1.567 445 M HN -0.003 nan 8.290 nan 0.000 0.486 446 N N 2.097 120.507 118.700 -0.482 0.000 2.334 446 N HA -0.101 4.640 4.740 0.001 0.000 0.187 446 N C -0.360 174.810 175.510 -0.565 0.000 1.016 446 N CA 1.127 53.822 53.050 -0.590 0.000 0.879 446 N CB -0.251 37.745 38.487 -0.819 0.000 0.965 446 N HN 0.532 nan 8.380 nan 0.000 0.438 447 F N -0.333 119.624 119.950 0.012 0.000 2.453 447 F HA 0.558 5.085 4.527 0.001 0.000 0.358 447 F C 0.395 176.230 175.800 0.058 0.000 1.129 447 F CA -0.643 57.377 58.000 0.034 0.000 1.200 447 F CB 0.840 39.855 39.000 0.025 0.000 1.431 447 F HN -0.336 nan 8.300 nan 0.000 0.503 460 I N 2.409 123.061 120.570 0.137 0.000 2.359 460 I HA 0.777 4.948 4.170 0.001 0.000 0.294 460 I C -0.645 175.621 176.117 0.247 0.000 0.987 460 I CA 0.278 61.677 61.300 0.166 0.000 1.225 460 I CB 1.795 39.889 38.000 0.156 0.000 1.366 460 I HN 0.667 nan 8.210 nan 0.000 0.466 461 T N 4.166 118.849 114.554 0.216 0.000 2.906 461 T HA 0.602 4.953 4.350 0.001 0.000 0.295 461 T C -0.716 174.098 174.700 0.191 0.000 1.061 461 T CA -0.643 61.544 62.100 0.145 0.000 1.000 461 T CB 1.317 70.195 68.868 0.016 0.000 1.103 461 T HN 0.849 nan 8.240 nan 0.000 0.486 462 H N -0.337 118.756 119.070 0.038 0.000 2.771 462 H HA 0.594 5.150 4.556 0.001 0.000 0.367 462 H C 0.821 176.100 175.328 -0.082 0.000 1.172 462 H CA -0.888 55.163 56.048 0.005 0.000 1.186 462 H CB 1.676 31.442 29.762 0.007 0.000 1.790 462 H HN 0.821 nan 8.280 nan 0.000 0.556 463 G N 1.159 109.929 108.800 -0.050 0.000 2.494 463 G HA2 -0.002 3.959 3.960 0.001 0.000 0.216 463 G HA3 -0.002 3.959 3.960 0.001 0.000 0.216 463 G C 0.140 174.944 174.900 -0.160 0.000 1.140 463 G CA -0.253 44.716 45.100 -0.218 0.000 0.801 463 G HN 0.383 nan 8.290 nan 0.000 0.536 464 F N 0.150 120.246 119.950 0.244 0.000 2.480 464 F HA 0.424 4.952 4.527 0.001 0.000 0.319 464 F C 0.910 176.778 175.800 0.114 0.000 1.230 464 F CA 0.005 58.112 58.000 0.178 0.000 1.285 464 F CB 0.638 39.711 39.000 0.121 0.000 1.208 464 F HN -0.093 nan 8.300 nan 0.000 0.579 465 Q N 1.680 121.665 119.800 0.308 0.000 2.397 465 Q HA 0.499 4.839 4.340 0.001 0.000 0.260 465 Q C -1.454 174.625 176.000 0.133 0.000 1.002 465 Q CA -0.230 55.668 55.803 0.159 0.000 0.716 465 Q CB 1.407 30.207 28.738 0.104 0.000 1.258 465 Q HN 0.470 nan 8.270 nan 0.000 0.477 466 L N 1.616 122.896 121.223 0.096 0.000 2.342 466 L HA 0.658 4.998 4.340 0.001 0.000 0.271 466 L C -0.456 176.421 176.870 0.012 0.000 1.008 466 L CA -0.873 53.983 54.840 0.028 0.000 0.818 466 L CB 2.011 44.076 42.059 0.009 0.000 1.296 466 L HN 0.275 nan 8.230 nan 0.000 0.427 467 K N 0.613 120.890 120.400 -0.206 0.000 2.375 467 K HA 0.409 4.730 4.320 0.001 0.000 0.249 467 K C -0.859 175.598 176.600 -0.238 0.000 0.942 467 K CA -0.528 55.643 56.287 -0.194 0.000 0.806 467 K CB 2.346 34.611 32.500 -0.392 0.000 1.227 467 K HN 0.521 nan 8.250 nan 0.000 0.430 468 S N 1.487 117.044 115.700 -0.239 0.000 2.528 468 S HA 0.214 4.684 4.470 0.001 0.000 0.277 468 S C 1.173 175.768 174.600 -0.008 0.000 1.297 468 S CA -0.009 57.883 58.200 -0.514 0.000 1.052 468 S CB 1.107 64.019 63.200 -0.479 0.000 0.917 468 S HN 0.706 nan 8.310 nan 0.000 0.492 469 A N 4.693 127.596 122.820 0.139 0.000 1.948 469 A HA -0.069 4.251 4.320 0.001 0.000 0.220 469 A C 1.191 178.727 177.584 -0.081 0.000 1.177 469 A CA 1.472 53.582 52.037 0.122 0.000 0.636 469 A CB -0.804 18.223 19.000 0.046 0.000 0.815 469 A HN 0.947 nan 8.150 nan 0.000 0.449 470 Y N 0.963 121.220 120.300 -0.070 0.000 2.583 470 Y HA 0.196 4.746 4.550 0.001 0.000 0.294 470 Y C 0.785 176.647 175.900 -0.064 0.000 1.170 470 Y CA -0.168 57.875 58.100 -0.094 0.000 1.265 470 Y CB -0.219 38.165 38.460 -0.127 0.000 1.119 470 Y HN 0.575 nan 8.280 nan 0.000 0.522 471 E N -0.301 119.944 120.200 0.077 0.000 2.438 471 E HA -0.080 4.270 4.350 0.001 0.000 0.261 471 E C 0.032 176.661 176.600 0.048 0.000 1.103 471 E CA 0.071 56.514 56.400 0.073 0.000 0.959 471 E CB 0.182 29.921 29.700 0.065 0.000 0.958 471 E HN 0.251 nan 8.360 nan 0.000 0.447 472 N N 2.086 120.818 118.700 0.053 0.000 2.758 472 N HA -0.221 4.520 4.740 0.001 0.000 0.248 472 N C -0.922 174.599 175.510 0.018 0.000 1.076 472 N CA 1.052 54.120 53.050 0.031 0.000 0.696 472 N CB -1.827 36.669 38.487 0.015 0.000 0.979 472 N HN 0.840 nan 8.380 nan 0.000 0.550 473 N N -1.033 117.684 118.700 0.029 0.000 2.754 473 N HA -0.216 4.525 4.740 0.001 0.000 0.248 473 N C 0.946 176.446 175.510 -0.016 0.000 1.093 473 N CA 0.940 53.990 53.050 0.000 0.000 0.699 473 N CB -1.411 37.069 38.487 -0.011 0.000 1.016 473 N HN 0.481 nan 8.380 nan 0.000 0.552 474 L N -1.081 120.158 121.223 0.027 0.000 2.265 474 L HA 0.025 4.365 4.340 0.001 0.000 0.215 474 L C 1.143 178.019 176.870 0.011 0.000 1.117 474 L CA 1.195 56.049 54.840 0.023 0.000 0.782 474 L CB -0.098 41.968 42.059 0.012 0.000 0.914 474 L HN 0.266 nan 8.230 nan 0.000 0.441 475 M N -0.624 118.954 119.600 -0.037 0.000 2.464 475 M HA 0.280 4.760 4.480 0.001 0.000 0.308 475 M C -1.704 174.428 176.300 -0.279 0.000 1.127 475 M CA -1.563 53.617 55.300 -0.200 0.000 0.913 475 M CB 2.644 35.086 32.600 -0.265 0.000 1.689 475 M HN -0.331 nan 8.290 nan 0.000 0.445 476 P HA 0.016 nan 4.420 nan 0.000 0.227 476 P C -1.134 175.889 177.300 -0.461 0.000 1.161 476 P CA 1.209 64.000 63.100 -0.516 0.000 0.788 476 P CB 0.162 31.432 31.700 -0.718 0.000 0.822 477 Y N -3.821 116.490 120.300 0.018 0.000 2.592 477 Y HA 0.488 5.039 4.550 0.001 0.000 0.334 477 Y C 0.915 176.875 175.900 0.099 0.000 1.136 477 Y CA -0.821 57.301 58.100 0.037 0.000 1.042 477 Y CB -0.159 38.358 38.460 0.094 0.000 1.325 477 Y HN -0.290 nan 8.280 nan 0.000 0.457 478 T N -3.179 111.509 114.554 0.224 0.000 2.990 478 T HA 0.246 4.596 4.350 0.001 0.000 0.249 478 T C 0.003 174.763 174.700 0.100 0.000 1.039 478 T CA 0.406 62.629 62.100 0.205 0.000 1.036 478 T CB 0.008 68.903 68.868 0.045 0.000 0.994 478 T HN 0.470 nan 8.240 nan 0.000 0.489 479 N N 0.476 119.168 118.700 -0.012 0.000 2.362 479 N HA 0.420 5.161 4.740 0.001 0.000 0.298 479 N C -2.096 173.350 175.510 -0.108 0.000 1.048 479 N CA -0.961 51.911 53.050 -0.296 0.000 0.858 479 N CB 1.346 39.689 38.487 -0.239 0.000 1.218 479 N HN 0.361 nan 8.380 nan 0.000 0.488 480 Y N 2.548 122.659 120.300 -0.316 0.000 2.400 480 Y HA 0.337 4.887 4.550 0.000 0.000 0.335 480 Y C -0.899 174.911 175.900 -0.150 0.000 1.066 480 Y CA -0.389 57.521 58.100 -0.316 0.000 1.285 480 Y CB 0.621 38.841 38.460 -0.399 0.000 1.103 480 Y HN 0.601 nan 8.280 nan 0.000 0.490 481 T N 0.317 114.705 114.554 -0.276 0.000 2.887 481 T HA 0.282 4.632 4.350 0.001 0.000 0.292 481 T C 0.542 175.083 174.700 -0.265 0.000 1.087 481 T CA -0.643 61.431 62.100 -0.044 0.000 1.009 481 T CB 1.077 70.083 68.868 0.229 0.000 1.203 481 T HN 0.409 nan 8.240 nan 0.000 0.518 482 F N 1.162 120.905 119.950 -0.345 0.000 2.091 482 F HA -0.115 4.413 4.527 0.002 0.000 0.299 482 F C 1.811 177.502 175.800 -0.183 0.000 1.103 482 F CA 2.038 59.823 58.000 -0.359 0.000 1.228 482 F CB -0.103 38.701 39.000 -0.327 0.000 0.984 482 F HN 0.588 nan 8.300 nan 0.000 0.477 483 D N -1.490 119.010 120.400 0.166 0.000 2.289 483 D HA 0.001 4.641 4.640 0.001 0.000 0.207 483 D C -0.349 176.021 176.300 0.118 0.000 0.966 483 D CA 0.839 54.920 54.000 0.136 0.000 0.868 483 D CB 0.199 41.109 40.800 0.183 0.000 0.943 483 D HN 0.196 nan 8.370 nan 0.000 0.514 484 F N 0.548 120.436 119.950 -0.104 0.000 2.604 484 F HA 0.361 4.888 4.527 0.001 0.000 0.316 484 F C -1.572 174.133 175.800 -0.157 0.000 1.136 484 F CA -0.847 57.097 58.000 -0.094 0.000 0.989 484 F CB 1.423 40.410 39.000 -0.022 0.000 1.258 484 F HN -0.469 nan 8.300 nan 0.000 0.451 485 K N 4.430 124.264 120.400 -0.944 0.000 2.507 485 K HA 0.844 5.165 4.320 0.001 0.000 0.251 485 K C -0.782 175.321 176.600 -0.829 0.000 0.943 485 K CA -1.004 54.835 56.287 -0.745 0.000 0.794 485 K CB 2.277 34.424 32.500 -0.587 0.000 1.188 485 K HN 0.940 nan 8.250 nan 0.000 0.428 486 G N 0.322 108.823 108.800 -0.498 0.000 2.466 486 G HA2 0.276 4.237 3.960 0.001 0.000 0.291 486 G HA3 0.276 4.237 3.960 0.001 0.000 0.291 486 G C -1.637 173.281 174.900 0.029 0.000 1.460 486 G CA -0.739 44.233 45.100 -0.213 0.000 0.791 486 G HN 0.268 nan 8.290 nan 0.000 0.505 487 V N 1.463 121.406 119.914 0.048 0.000 2.387 487 V HA 0.303 4.423 4.120 0.001 0.000 0.260 487 V C 1.199 177.327 176.094 0.057 0.000 1.054 487 V CA 0.389 62.673 62.300 -0.028 0.000 0.967 487 V CB 0.235 31.987 31.823 -0.118 0.000 1.036 487 V HN 0.726 nan 8.190 nan 0.000 0.481 488 I N -0.351 120.269 120.570 0.084 0.000 4.338 488 I HA 0.498 4.669 4.170 0.001 0.000 0.329 488 I C -0.010 176.268 176.117 0.269 0.000 1.378 488 I CA -0.049 61.426 61.300 0.292 0.000 1.170 488 I CB 0.704 38.929 38.000 0.375 0.000 1.206 488 I HN 0.337 nan 8.210 nan 0.000 0.432 489 D N 0.952 121.313 120.400 -0.066 0.000 2.342 489 D HA 0.503 5.143 4.640 0.001 0.000 0.243 489 D C -1.469 174.630 176.300 -0.334 0.000 1.019 489 D CA -0.075 53.938 54.000 0.021 0.000 0.864 489 D CB 2.411 43.255 40.800 0.073 0.000 1.315 489 D HN 0.032 nan 8.370 nan 0.000 0.468 490 Y N -0.245 120.121 120.300 0.110 0.000 2.544 490 Y HA 0.431 4.982 4.550 0.001 0.000 0.342 490 Y C -0.307 175.650 175.900 0.095 0.000 1.062 490 Y CA -0.973 57.159 58.100 0.054 0.000 1.023 490 Y CB 2.007 40.524 38.460 0.096 0.000 1.308 490 Y HN 0.117 nan 8.280 nan 0.000 0.457 491 I N 3.237 123.920 120.570 0.189 0.000 2.382 491 I HA 0.332 4.502 4.170 0.001 0.000 0.285 491 I C -1.255 174.926 176.117 0.107 0.000 1.007 491 I CA -0.367 61.064 61.300 0.218 0.000 1.142 491 I CB 0.783 38.922 38.000 0.231 0.000 1.289 491 I HN 0.370 nan 8.210 nan 0.000 0.453 492 F N 6.327 126.416 119.950 0.231 0.000 2.422 492 F HA 0.538 5.065 4.527 0.001 0.000 0.333 492 F C -0.127 175.768 175.800 0.159 0.000 1.095 492 F CA -0.486 57.590 58.000 0.127 0.000 1.038 492 F CB 1.422 40.427 39.000 0.008 0.000 1.156 492 F HN 0.321 nan 8.300 nan 0.000 0.483 493 Y N -1.556 118.895 120.300 0.252 0.000 2.553 493 Y HA 0.633 5.184 4.550 0.001 0.000 0.347 493 Y C -0.780 175.238 175.900 0.197 0.000 1.019 493 Y CA -1.972 56.237 58.100 0.182 0.000 1.032 493 Y CB 0.682 39.225 38.460 0.138 0.000 1.284 493 Y HN 0.441 nan 8.280 nan 0.000 0.466 494 S N 2.395 118.258 115.700 0.273 0.000 2.443 494 S HA 0.088 4.558 4.470 0.001 0.000 0.284 494 S C 0.685 175.528 174.600 0.406 0.000 1.206 494 S CA -0.492 57.887 58.200 0.298 0.000 1.074 494 S CB 0.451 63.889 63.200 0.397 0.000 0.963 494 S HN 0.868 nan 8.310 nan 0.000 0.501 495 K N 1.782 122.309 120.400 0.211 0.000 2.442 495 K HA -0.072 4.248 4.320 0.001 0.000 0.198 495 K C 1.042 177.791 176.600 0.247 0.000 1.042 495 K CA 1.045 57.491 56.287 0.266 0.000 0.958 495 K CB -0.566 32.004 32.500 0.116 0.000 0.766 495 K HN 0.494 nan 8.250 nan 0.000 0.474 496 T N 0.842 115.517 114.554 0.202 0.000 2.942 496 T HA -0.023 4.327 4.350 0.001 0.000 0.265 496 T C 1.226 175.888 174.700 -0.064 0.000 1.062 496 T CA 0.869 62.969 62.100 -0.001 0.000 1.139 496 T CB -0.137 68.624 68.868 -0.178 0.000 0.883 496 T HN 0.486 nan 8.240 nan 0.000 0.468 497 H N -0.954 118.265 119.070 0.248 0.000 2.639 497 H HA 0.425 4.981 4.556 0.001 0.000 0.267 497 H C 0.400 175.902 175.328 0.290 0.000 0.958 497 H CA 0.244 56.454 56.048 0.271 0.000 1.221 497 H CB 0.623 30.533 29.762 0.246 0.000 1.446 497 H HN 0.313 nan 8.280 nan 0.000 0.512 498 M N 1.263 121.108 119.600 0.409 0.000 2.501 498 M HA 0.277 4.758 4.480 0.001 0.000 0.293 498 M C -0.982 175.422 176.300 0.175 0.000 1.192 498 M CA -0.759 54.683 55.300 0.236 0.000 0.886 498 M CB 2.742 35.476 32.600 0.223 0.000 1.710 498 M HN -0.034 nan 8.290 nan 0.000 0.457 499 N N 0.841 119.530 118.700 -0.018 0.000 2.384 499 N HA 0.571 5.312 4.740 0.001 0.000 0.301 499 N C -1.244 174.065 175.510 -0.335 0.000 1.133 499 N CA -0.576 52.427 53.050 -0.078 0.000 0.853 499 N CB 2.064 40.564 38.487 0.022 0.000 1.241 499 N HN 0.330 nan 8.380 nan 0.000 0.502 500 V N 2.100 121.788 119.914 -0.377 0.000 2.432 500 V HA 0.175 4.296 4.120 0.001 0.000 0.271 500 V C 1.693 177.669 176.094 -0.196 0.000 1.046 500 V CA -0.355 61.719 62.300 -0.377 0.000 0.945 500 V CB 0.391 32.024 31.823 -0.317 0.000 0.992 500 V HN 0.547 nan 8.190 nan 0.000 0.471 501 L N 3.543 124.676 121.223 -0.151 0.000 2.127 501 L HA 0.406 4.746 4.340 0.001 0.000 0.203 501 L C 1.202 178.060 176.870 -0.021 0.000 1.080 501 L CA 1.278 56.090 54.840 -0.045 0.000 0.768 501 L CB -0.211 41.851 42.059 0.005 0.000 0.924 501 L HN 0.839 nan 8.230 nan 0.000 0.444 502 G N -0.854 107.913 108.800 -0.055 0.000 2.548 502 G HA2 0.506 4.466 3.960 0.001 0.000 0.301 502 G HA3 0.506 4.466 3.960 0.001 0.000 0.301 502 G C -1.797 172.637 174.900 -0.777 0.000 1.349 502 G CA 0.068 44.941 45.100 -0.378 0.000 0.792 502 G HN -0.098 nan 8.290 nan 0.000 0.481 503 V N -2.256 116.866 119.914 -1.321 0.000 3.007 503 V HA 0.826 4.947 4.120 0.001 0.000 0.311 503 V C -0.638 174.629 176.094 -1.378 0.000 1.120 503 V CA -1.236 60.312 62.300 -1.255 0.000 0.980 503 V CB 1.714 32.746 31.823 -1.319 0.000 1.033 503 V HN 1.037 nan 8.190 nan 0.000 0.429 504 L N 3.955 124.791 121.223 -0.644 0.000 2.456 504 L HA 0.674 5.015 4.340 0.001 0.000 0.277 504 L C 0.992 177.830 176.870 -0.053 0.000 1.124 504 L CA 1.207 55.956 54.840 -0.151 0.000 0.880 504 L CB 0.147 42.302 42.059 0.160 0.000 1.192 504 L HN 1.136 nan 8.230 nan 0.000 0.463 505 G N 5.834 114.561 108.800 -0.122 0.000 2.683 505 G HA2 0.318 4.278 3.960 0.001 0.000 0.260 505 G HA3 0.318 4.278 3.960 0.001 0.000 0.260 505 G C -2.569 172.273 174.900 -0.096 0.000 1.238 505 G CA -0.846 44.205 45.100 -0.082 0.000 0.934 505 G HN 0.613 nan 8.290 nan 0.000 0.534 506 P HA 0.160 nan 4.420 nan 0.000 0.274 506 P C -0.101 177.031 177.300 -0.280 0.000 1.231 506 P CA -0.698 62.241 63.100 -0.268 0.000 0.790 506 P CB 1.108 32.626 31.700 -0.304 0.000 0.951 507 L N 2.296 123.269 121.223 -0.417 0.000 2.543 507 L HA 0.012 4.353 4.340 0.001 0.000 0.285 507 L C 0.519 177.263 176.870 -0.210 0.000 1.236 507 L CA 0.503 55.129 54.840 -0.357 0.000 0.871 507 L CB -0.898 40.853 42.059 -0.513 0.000 1.121 507 L HN 0.322 nan 8.230 nan 0.000 0.501 508 D N 6.962 127.292 120.400 -0.118 0.000 2.451 508 D HA 0.024 4.664 4.640 0.001 0.000 0.254 508 D C -1.570 174.760 176.300 0.051 0.000 1.204 508 D CA -1.378 52.609 54.000 -0.022 0.000 0.896 508 D CB 1.020 41.833 40.800 0.022 0.000 1.136 508 D HN 0.389 nan 8.370 nan 0.000 0.499 509 P HA -0.206 nan 4.420 nan 0.000 0.217 509 P C 1.140 178.486 177.300 0.076 0.000 1.148 509 P CA 1.237 64.380 63.100 0.072 0.000 0.828 509 P CB 0.291 32.026 31.700 0.060 0.000 0.783 510 Q N -1.916 117.926 119.800 0.070 0.000 2.119 510 Q HA -0.167 4.173 4.340 0.001 0.000 0.201 510 Q C 2.149 178.193 176.000 0.073 0.000 0.972 510 Q CA 1.251 57.089 55.803 0.057 0.000 0.847 510 Q CB -0.560 28.210 28.738 0.054 0.000 0.903 510 Q HN 0.281 nan 8.270 nan 0.000 0.433 511 W N 1.135 122.403 121.300 -0.053 0.000 2.363 511 W HA -0.163 4.497 4.660 0.000 0.000 0.296 511 W C 1.510 177.987 176.519 -0.071 0.000 1.212 511 W CA 1.168 58.475 57.345 -0.064 0.000 1.260 511 W CB -0.111 29.301 29.460 -0.080 0.000 1.131 511 W HN 0.042 nan 8.180 nan 0.000 0.530 512 L N -0.853 120.412 121.223 0.070 0.000 2.027 512 L HA -0.241 4.100 4.340 0.001 0.000 0.206 512 L C 2.367 179.132 176.870 -0.175 0.000 1.074 512 L CA 1.206 55.998 54.840 -0.081 0.000 0.745 512 L CB -1.375 40.706 42.059 0.037 0.000 0.898 512 L HN -0.186 nan 8.230 nan 0.000 0.433 513 V N -0.064 119.799 119.914 -0.086 0.000 2.343 513 V HA -0.299 3.822 4.120 0.001 0.000 0.247 513 V C 2.352 178.361 176.094 -0.142 0.000 1.051 513 V CA 1.880 64.132 62.300 -0.080 0.000 1.036 513 V CB -0.302 31.502 31.823 -0.031 0.000 0.654 513 V HN 0.449 nan 8.190 nan 0.000 0.451 514 E N -0.163 119.918 120.200 -0.198 0.000 2.204 514 E HA -0.138 4.213 4.350 0.001 0.000 0.194 514 E C 1.589 178.010 176.600 -0.298 0.000 0.989 514 E CA 0.952 57.221 56.400 -0.217 0.000 0.824 514 E CB -0.082 29.490 29.700 -0.213 0.000 0.756 514 E HN 0.609 nan 8.360 nan 0.000 0.477 515 N N 0.856 119.270 118.700 -0.477 0.000 2.270 515 N HA 0.012 4.752 4.740 0.001 0.000 0.198 515 N C -0.478 174.881 175.510 -0.251 0.000 1.117 515 N CA 0.071 52.844 53.050 -0.460 0.000 0.845 515 N CB 0.467 38.426 38.487 -0.880 0.000 0.980 515 N HN 0.078 nan 8.380 nan 0.000 0.486 516 N N 0.983 119.574 118.700 -0.181 0.000 2.738 516 N HA -0.178 4.563 4.740 0.001 0.000 0.249 516 N C -0.747 174.737 175.510 -0.043 0.000 1.047 516 N CA 0.653 53.656 53.050 -0.079 0.000 0.707 516 N CB -1.525 36.943 38.487 -0.032 0.000 0.937 516 N HN 0.415 nan 8.380 nan 0.000 0.545 517 I N 0.951 121.472 120.570 -0.081 0.000 2.287 517 I HA 0.097 4.268 4.170 0.001 0.000 0.290 517 I C 1.579 177.771 176.117 0.124 0.000 1.069 517 I CA -0.207 61.095 61.300 0.003 0.000 1.237 517 I CB 0.867 38.790 38.000 -0.128 0.000 1.418 517 I HN 0.099 nan 8.210 nan 0.000 0.481 518 T N 0.697 115.274 114.554 0.038 0.000 3.040 518 T HA 0.367 4.717 4.350 0.001 0.000 0.250 518 T C 0.644 175.099 174.700 -0.409 0.000 1.058 518 T CA -0.224 61.794 62.100 -0.138 0.000 0.988 518 T CB 0.477 69.225 68.868 -0.201 0.000 0.993 518 T HN 0.637 nan 8.240 nan 0.000 0.519 519 G N -0.653 108.005 108.800 -0.235 0.000 2.673 519 G HA2 0.521 4.482 3.960 0.001 0.000 0.292 519 G HA3 0.521 4.482 3.960 0.001 0.000 0.292 519 G C -1.394 173.667 174.900 0.267 0.000 1.450 519 G CA -0.684 44.232 45.100 -0.307 0.000 0.837 519 G HN 0.341 nan 8.290 nan 0.000 0.505 520 C N 0.455 120.024 119.300 0.449 0.000 2.595 520 C HA 0.823 5.283 4.460 0.001 0.000 0.338 520 C C -2.050 173.154 174.990 0.356 0.000 1.219 520 C CA -1.151 58.123 59.018 0.427 0.000 1.811 520 C CB 2.073 29.948 27.740 0.225 0.000 2.313 520 C HN 0.599 nan 8.230 nan 0.000 0.499 521 P HA 0.187 nan 4.420 nan 0.000 0.272 521 P C -0.897 176.563 177.300 0.266 0.000 1.240 521 P CA 0.341 63.514 63.100 0.123 0.000 0.791 521 P CB 0.358 32.033 31.700 -0.040 0.000 0.978 522 H N 0.272 119.435 119.070 0.154 0.000 2.985 522 H HA 0.265 4.822 4.556 0.002 0.000 0.360 522 H C -2.182 173.223 175.328 0.128 0.000 1.221 522 H CA -2.112 54.033 56.048 0.162 0.000 1.121 522 H CB 1.886 31.804 29.762 0.260 0.000 1.854 522 H HN 0.071 nan 8.280 nan 0.000 0.551 523 P HA -0.140 nan 4.420 nan 0.000 0.218 523 P C 0.209 177.686 177.300 0.296 0.000 1.146 523 P CA 1.629 64.655 63.100 -0.124 0.000 0.820 523 P CB 0.132 31.737 31.700 -0.159 0.000 0.778 524 H N -2.872 116.525 119.070 0.546 0.000 2.652 524 H HA 0.338 4.895 4.556 0.001 0.000 0.274 524 H C 0.352 175.894 175.328 0.357 0.000 1.021 524 H CA 0.039 56.367 56.048 0.467 0.000 1.187 524 H CB 0.167 30.251 29.762 0.537 0.000 1.505 524 H HN 0.072 nan 8.280 nan 0.000 0.530 525 I N 2.124 122.978 120.570 0.473 0.000 2.476 525 I HA 0.182 4.353 4.170 0.001 0.000 0.281 525 I C -1.998 174.279 176.117 0.266 0.000 1.040 525 I CA -1.660 59.851 61.300 0.352 0.000 1.094 525 I CB 2.957 41.187 38.000 0.384 0.000 1.219 525 I HN -0.080 nan 8.210 nan 0.000 0.450 526 P HA 0.022 nan 4.420 nan 0.000 0.249 526 P C 0.387 177.763 177.300 0.127 0.000 1.229 526 P CA 0.516 63.707 63.100 0.152 0.000 0.788 526 P CB 0.737 32.498 31.700 0.102 0.000 1.072 527 S N 0.551 116.339 115.700 0.146 0.000 2.632 527 S HA 0.341 4.811 4.470 0.001 0.000 0.289 527 S C 0.361 174.981 174.600 0.034 0.000 1.115 527 S CA -0.608 57.635 58.200 0.071 0.000 0.889 527 S CB 1.174 64.410 63.200 0.061 0.000 1.116 527 S HN -0.100 nan 8.310 nan 0.000 0.486 528 D N 0.508 120.917 120.400 0.015 0.000 2.340 528 D HA 0.085 4.726 4.640 0.001 0.000 0.220 528 D C -0.001 176.239 176.300 -0.099 0.000 1.039 528 D CA 0.497 54.503 54.000 0.010 0.000 0.866 528 D CB -0.358 40.508 40.800 0.111 0.000 0.913 528 D HN 0.465 nan 8.370 nan 0.000 0.523 529 H N -0.774 118.236 119.070 -0.100 0.000 2.573 529 H HA 0.486 5.043 4.556 0.000 0.000 0.351 529 H C -0.731 174.545 175.328 -0.086 0.000 1.163 529 H CA -0.747 55.245 56.048 -0.093 0.000 1.205 529 H CB 1.109 30.888 29.762 0.029 0.000 1.605 529 H HN -0.150 nan 8.280 nan 0.000 0.525 530 F N 0.596 120.730 119.950 0.306 0.000 2.399 530 F HA 0.259 4.787 4.527 0.001 0.000 0.334 530 F C 0.791 176.704 175.800 0.188 0.000 1.097 530 F CA -1.027 57.098 58.000 0.209 0.000 1.076 530 F CB 1.096 40.144 39.000 0.080 0.000 1.162 530 F HN 0.483 nan 8.300 nan 0.000 0.495 531 S N 3.474 119.304 115.700 0.217 0.000 2.572 531 S HA 0.434 4.904 4.470 0.001 0.000 0.279 531 S C -0.569 174.057 174.600 0.042 0.000 1.341 531 S CA -0.852 57.356 58.200 0.014 0.000 1.043 531 S CB 0.366 63.307 63.200 -0.432 0.000 0.887 531 S HN 0.518 nan 8.310 nan 0.000 0.516 532 L N 2.064 123.318 121.223 0.052 0.000 2.344 532 L HA 0.746 5.086 4.340 0.001 0.000 0.272 532 L C -0.538 176.438 176.870 0.177 0.000 1.035 532 L CA -1.098 53.770 54.840 0.046 0.000 0.807 532 L CB 1.250 43.299 42.059 -0.016 0.000 1.237 532 L HN 0.671 nan 8.230 nan 0.000 0.442 533 L N 1.618 123.015 121.223 0.290 0.000 2.614 533 L HA 0.548 4.888 4.340 0.001 0.000 0.264 533 L C -0.831 176.153 176.870 0.190 0.000 0.940 533 L CA 0.288 55.270 54.840 0.237 0.000 0.903 533 L CB 2.199 44.396 42.059 0.229 0.000 1.306 533 L HN 0.625 nan 8.230 nan 0.000 0.410 534 T N 3.294 117.935 114.554 0.144 0.000 2.900 534 T HA 0.437 4.788 4.350 0.001 0.000 0.295 534 T C -1.483 173.262 174.700 0.075 0.000 1.044 534 T CA -0.351 61.748 62.100 -0.001 0.000 0.995 534 T CB 1.577 70.379 68.868 -0.110 0.000 1.072 534 T HN 0.761 nan 8.240 nan 0.000 0.473 535 Q N 3.704 123.576 119.800 0.119 0.000 2.290 535 Q HA 0.577 4.918 4.340 0.001 0.000 0.259 535 Q C -1.559 174.308 176.000 -0.221 0.000 0.941 535 Q CA -0.810 55.003 55.803 0.017 0.000 0.912 535 Q CB 0.808 29.672 28.738 0.210 0.000 1.244 535 Q HN 0.396 nan 8.270 nan 0.000 0.441 536 L N 2.893 123.829 121.223 -0.478 0.000 2.341 536 L HA 0.475 4.816 4.340 0.001 0.000 0.267 536 L C -0.692 175.888 176.870 -0.484 0.000 1.009 536 L CA -0.384 54.106 54.840 -0.584 0.000 0.819 536 L CB 1.937 43.498 42.059 -0.831 0.000 1.323 536 L HN 0.728 nan 8.230 nan 0.000 0.425 537 E N 2.195 122.215 120.200 -0.301 0.000 2.155 537 E HA 0.447 4.797 4.350 0.001 0.000 0.264 537 E C -1.643 174.852 176.600 -0.175 0.000 0.886 537 E CA -0.744 55.537 56.400 -0.198 0.000 0.752 537 E CB 1.603 31.186 29.700 -0.194 0.000 1.133 537 E HN 0.433 nan 8.360 nan 0.000 0.414 538 L N 6.026 127.242 121.223 -0.011 0.000 2.280 538 L HA 0.333 4.673 4.340 0.001 0.000 0.287 538 L C -1.258 175.701 176.870 0.148 0.000 1.023 538 L CA -0.482 54.449 54.840 0.152 0.000 0.819 538 L CB 0.892 43.197 42.059 0.410 0.000 1.212 538 L HN 0.568 nan 8.230 nan 0.000 0.420 539 H N 6.053 125.321 119.070 0.331 0.000 2.604 539 H HA 0.395 4.952 4.556 0.001 0.000 0.306 539 H C -2.089 173.385 175.328 0.244 0.000 1.075 539 H CA -1.675 54.541 56.048 0.279 0.000 1.357 539 H CB 0.708 30.574 29.762 0.174 0.000 1.426 539 H HN 0.568 nan 8.280 nan 0.000 0.470 540 P HA 0.000 nan 4.420 nan 0.000 0.216 540 P CA 0.000 63.131 63.100 0.051 0.000 0.800 540 P CB 0.000 31.565 31.700 -0.225 0.000 0.726