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 3ngn_1_A DATA FIRST_RESID 169 DATA SEQUENCE LPPRPWITLK ERDXXXXSAS 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 ADNHKDFKEX XXXXXXXXXX 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 0.000 176.467 176.870 -0.672 0.000 1.165 169 L CA 0.000 54.325 54.840 -0.859 0.000 0.813 169 L CB 0.000 41.730 42.059 -0.547 0.000 0.961 170 P HA 0.509 nan 4.420 nan 0.000 0.282 170 P C -2.698 174.385 177.300 -0.361 0.000 1.249 170 P CA -1.157 61.664 63.100 -0.466 0.000 0.806 170 P CB 0.161 31.618 31.700 -0.405 0.000 0.984 171 P HA 0.109 nan 4.420 nan 0.000 0.264 171 P C -0.128 177.084 177.300 -0.147 0.000 1.193 171 P CA 0.124 63.129 63.100 -0.160 0.000 0.763 171 P CB 0.718 32.356 31.700 -0.103 0.000 0.810 172 R N 4.277 124.694 120.500 -0.137 0.000 2.590 172 R HA 0.246 4.586 4.340 0.000 0.000 0.274 172 R C -1.668 174.609 176.300 -0.038 0.000 1.061 172 R CA -1.220 54.813 56.100 -0.112 0.000 1.081 172 R CB -0.325 29.907 30.300 -0.114 0.000 0.984 172 R HN 0.468 nan 8.270 nan 0.000 0.448 173 P HA 0.013 nan 4.420 nan 0.000 0.282 173 P C -0.897 176.447 177.300 0.073 0.000 1.249 173 P CA -0.493 62.618 63.100 0.019 0.000 0.806 173 P CB 0.781 32.471 31.700 -0.016 0.000 0.984 174 W N 4.599 125.854 121.300 -0.076 0.000 2.272 174 W HA 0.357 5.017 4.660 -0.000 0.000 0.318 174 W C -1.133 175.336 176.519 -0.084 0.000 1.255 174 W CA -0.365 56.931 57.345 -0.081 0.000 1.200 174 W CB 0.648 30.063 29.460 -0.075 0.000 1.170 174 W HN 0.238 nan 8.180 nan 0.000 0.549 175 I N 5.675 125.887 120.570 -0.597 0.000 2.382 175 I HA 0.068 4.238 4.170 0.000 0.000 0.286 175 I C 0.495 176.266 176.117 -0.577 0.000 1.002 175 I CA -0.411 60.625 61.300 -0.439 0.000 1.135 175 I CB 1.877 39.642 38.000 -0.393 0.000 1.288 175 I HN 0.212 nan 8.210 nan 0.000 0.448 176 T N 5.650 120.077 114.554 -0.211 0.000 2.875 176 T HA 0.604 4.954 4.350 0.000 0.000 0.284 176 T C 0.449 175.088 174.700 -0.102 0.000 0.995 176 T CA -0.341 61.716 62.100 -0.071 0.000 1.060 176 T CB 1.164 70.129 68.868 0.161 0.000 0.967 176 T HN 0.552 nan 8.240 nan 0.000 0.476 177 L N 1.791 122.956 121.223 -0.096 0.000 2.854 177 L HA 0.550 4.890 4.340 0.000 0.000 0.249 177 L C 0.867 177.711 176.870 -0.044 0.000 1.091 177 L CA -0.242 54.542 54.840 -0.093 0.000 0.935 177 L CB 0.329 42.304 42.059 -0.140 0.000 1.367 177 L HN 0.571 nan 8.230 nan 0.000 0.524 178 K N 1.150 121.535 120.400 -0.024 0.000 2.532 178 K HA 0.315 4.635 4.320 0.000 0.000 0.265 178 K C -1.365 175.245 176.600 0.017 0.000 0.948 178 K CA -0.517 55.770 56.287 -0.001 0.000 0.842 178 K CB 2.581 35.079 32.500 -0.002 0.000 1.392 178 K HN -0.002 nan 8.250 nan 0.000 0.436 179 E N 2.341 122.554 120.200 0.023 0.000 2.248 179 E HA 0.324 4.674 4.350 0.000 0.000 0.272 179 E C -0.248 176.370 176.600 0.030 0.000 1.008 179 E CA -0.995 55.421 56.400 0.027 0.000 0.856 179 E CB 1.738 31.453 29.700 0.024 0.000 1.120 179 E HN 0.327 nan 8.360 nan 0.000 0.397 180 R N 1.335 121.850 120.500 0.026 0.000 2.919 180 R HA -0.047 4.293 4.340 0.000 0.000 0.284 180 R C 0.114 176.440 176.300 0.045 0.000 1.104 180 R CA 0.914 57.030 56.100 0.026 0.000 1.207 180 R CB -0.013 30.294 30.300 0.012 0.000 1.162 180 R HN 0.865 nan 8.270 nan 0.000 0.561 187 A N 1.331 124.103 122.820 -0.079 0.000 2.375 187 A HA 0.842 5.162 4.320 0.000 0.000 0.295 187 A C -0.022 177.531 177.584 -0.052 0.000 1.066 187 A CA -0.101 51.754 52.037 -0.304 0.000 0.722 187 A CB 1.222 19.661 19.000 -0.934 0.000 1.206 187 A HN 2.014 nan 8.150 nan 0.000 0.435 188 S N 1.485 117.171 115.700 -0.023 0.000 2.646 188 S HA 0.946 5.416 4.470 0.000 0.000 0.276 188 S C -0.328 174.379 174.600 0.177 0.000 1.222 188 S CA -0.300 57.907 58.200 0.011 0.000 1.014 188 S CB 0.726 63.900 63.200 -0.044 0.000 0.991 188 S HN 1.719 nan 8.310 nan 0.000 0.533 189 F N -1.933 118.012 119.950 -0.008 0.000 2.744 189 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 189 F C -0.871 174.983 175.800 0.090 0.000 1.144 189 F CA -0.866 57.168 58.000 0.057 0.000 0.938 189 F CB 0.898 39.992 39.000 0.156 0.000 1.292 189 F HN 0.736 nan 8.300 nan 0.000 0.444 190 T N -0.011 114.686 114.554 0.238 0.000 2.895 190 T HA 0.809 5.159 4.350 0.000 0.000 0.283 190 T C -1.145 173.730 174.700 0.292 0.000 1.014 190 T CA -0.859 61.334 62.100 0.155 0.000 1.037 190 T CB 1.760 70.721 68.868 0.154 0.000 1.006 190 T HN 0.751 nan 8.240 nan 0.000 0.468 191 V N 3.498 123.536 119.914 0.207 0.000 2.487 191 V HA 0.493 4.613 4.120 0.000 0.000 0.298 191 V C -0.221 175.998 176.094 0.209 0.000 1.028 191 V CA -0.870 61.576 62.300 0.243 0.000 0.860 191 V CB 1.628 33.590 31.823 0.232 0.000 0.991 191 V HN 1.019 nan 8.190 nan 0.000 0.427 192 M N 4.614 124.339 119.600 0.208 0.000 2.363 192 M HA 0.635 5.115 4.480 0.000 0.000 0.343 192 M C -1.137 175.273 176.300 0.184 0.000 1.165 192 M CA -0.252 55.153 55.300 0.176 0.000 1.046 192 M CB 1.390 34.078 32.600 0.147 0.000 1.648 192 M HN 0.792 nan 8.290 nan 0.000 0.452 193 C N 6.107 125.509 119.300 0.171 0.000 2.381 193 C HA 0.690 5.150 4.460 0.000 0.000 0.328 193 C C -1.900 173.225 174.990 0.224 0.000 1.190 193 C CA -0.291 58.833 59.018 0.178 0.000 1.369 193 C CB 0.843 28.674 27.740 0.151 0.000 2.029 193 C HN 0.842 nan 8.230 nan 0.000 0.448 194 Y N 6.271 126.591 120.300 0.034 0.000 2.362 194 Y HA 0.432 4.983 4.550 0.001 0.000 0.326 194 Y C -0.779 175.088 175.900 -0.054 0.000 1.083 194 Y CA -0.793 57.317 58.100 0.018 0.000 1.073 194 Y CB 1.009 39.503 38.460 0.056 0.000 1.211 194 Y HN 0.791 nan 8.280 nan 0.000 0.433 195 N N 4.905 123.505 118.700 -0.166 0.000 2.414 195 N HA 0.189 4.929 4.740 0.000 0.000 0.256 195 N C 0.020 175.184 175.510 -0.575 0.000 1.029 195 N CA 0.165 52.937 53.050 -0.463 0.000 0.948 195 N CB 1.710 39.695 38.487 -0.838 0.000 1.102 195 N HN 0.570 nan 8.380 nan 0.000 0.496 196 V N 3.956 123.563 119.914 -0.513 0.000 3.129 196 V HA 0.068 4.188 4.120 0.000 0.000 0.259 196 V C 0.416 176.442 176.094 -0.113 0.000 1.116 196 V CA 0.067 62.098 62.300 -0.449 0.000 1.127 196 V CB -1.119 30.584 31.823 -0.201 0.000 0.742 196 V HN 0.725 nan 8.190 nan 0.000 0.474 197 L N 0.964 122.144 121.223 -0.072 0.000 2.827 197 L HA -0.161 4.179 4.340 0.000 0.000 0.637 197 L C 0.140 177.048 176.870 0.063 0.000 1.007 197 L CA 0.194 55.057 54.840 0.037 0.000 1.336 197 L CB -1.521 40.561 42.059 0.037 0.000 1.826 197 L HN 0.501 nan 8.230 nan 0.000 0.871 198 C N 1.702 121.020 119.300 0.030 0.000 2.657 198 C HA 0.451 4.911 4.460 0.000 0.000 0.404 198 C C 1.917 176.830 174.990 -0.127 0.000 1.291 198 C CA 0.072 59.021 59.018 -0.116 0.000 2.218 198 C CB 0.932 28.607 27.740 -0.108 0.000 2.687 198 C HN 0.970 nan 8.230 nan 0.000 0.634 199 D N 1.138 121.350 120.400 -0.314 0.000 2.158 199 D HA -0.242 4.398 4.640 0.000 0.000 0.197 199 D C 2.065 178.276 176.300 -0.149 0.000 0.995 199 D CA 2.256 56.141 54.000 -0.191 0.000 0.846 199 D CB -0.256 40.335 40.800 -0.348 0.000 0.941 199 D HN 0.877 nan 8.370 nan 0.000 0.456 200 K N -1.068 119.170 120.400 -0.270 0.000 2.209 200 K HA -0.183 4.137 4.320 0.000 0.000 0.204 200 K C 1.209 177.582 176.600 -0.377 0.000 1.048 200 K CA 1.196 57.249 56.287 -0.390 0.000 0.940 200 K CB -0.385 31.773 32.500 -0.570 0.000 0.729 200 K HN 0.333 nan 8.250 nan 0.000 0.451 201 Y N -0.165 120.127 120.300 -0.013 0.000 2.485 201 Y HA 0.353 4.904 4.550 0.001 0.000 0.260 201 Y C 0.562 176.537 175.900 0.125 0.000 1.173 201 Y CA -0.599 57.512 58.100 0.018 0.000 1.252 201 Y CB 0.888 39.347 38.460 -0.002 0.000 1.123 201 Y HN 0.094 nan 8.280 nan 0.000 0.524 202 A N 1.598 124.533 122.820 0.192 0.000 3.126 202 A HA 0.313 4.633 4.320 0.000 0.000 0.268 202 A C 0.474 178.155 177.584 0.162 0.000 1.605 202 A CA -0.196 51.954 52.037 0.189 0.000 1.305 202 A CB -1.112 17.935 19.000 0.079 0.000 1.160 202 A HN 0.250 nan 8.150 nan 0.000 0.609 203 T N -2.591 112.086 114.554 0.206 0.000 2.940 203 T HA 0.436 4.786 4.350 0.000 0.000 0.288 203 T C 1.060 175.788 174.700 0.046 0.000 1.033 203 T CA -0.868 61.278 62.100 0.078 0.000 1.033 203 T CB 1.214 70.097 68.868 0.025 0.000 1.079 203 T HN 0.399 nan 8.240 nan 0.000 0.496 204 R N 0.438 120.925 120.500 -0.021 0.000 2.120 204 R HA -0.102 4.238 4.340 0.000 0.000 0.234 204 R C 2.343 178.577 176.300 -0.110 0.000 1.123 204 R CA 1.398 57.455 56.100 -0.072 0.000 0.975 204 R CB -0.392 29.869 30.300 -0.065 0.000 0.866 204 R HN 0.762 nan 8.270 nan 0.000 0.446 205 Q N 0.048 119.789 119.800 -0.098 0.000 2.050 205 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 205 Q C 1.804 177.684 176.000 -0.201 0.000 0.980 205 Q CA 1.150 56.880 55.803 -0.122 0.000 0.840 205 Q CB 0.030 28.714 28.738 -0.090 0.000 0.898 205 Q HN 0.119 nan 8.270 nan 0.000 0.424 206 L N -1.320 119.734 121.223 -0.282 0.000 2.270 206 L HA -0.037 4.303 4.340 0.000 0.000 0.210 206 L C 0.151 176.513 176.870 -0.846 0.000 1.104 206 L CA 1.246 55.742 54.840 -0.573 0.000 0.804 206 L CB 0.098 41.714 42.059 -0.739 0.000 0.937 206 L HN 0.171 nan 8.230 nan 0.000 0.450 207 Y N -1.470 118.655 120.300 -0.293 0.000 2.511 207 Y HA 0.433 4.982 4.550 -0.001 0.000 0.356 207 Y C 1.454 176.943 175.900 -0.684 0.000 1.002 207 Y CA -0.607 57.115 58.100 -0.631 0.000 1.127 207 Y CB 0.287 38.450 38.460 -0.496 0.000 1.137 207 Y HN -0.071 nan 8.280 nan 0.000 0.652 208 G N -0.074 108.455 108.800 -0.452 0.000 2.471 208 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 208 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 208 G C 1.050 175.834 174.900 -0.193 0.000 1.125 208 G CA 0.724 45.675 45.100 -0.247 0.000 0.775 208 G HN 0.703 nan 8.290 nan 0.000 0.548 209 Y N -1.336 118.940 120.300 -0.040 0.000 2.490 209 Y HA 0.497 5.048 4.550 0.002 0.000 0.281 209 Y C 0.917 176.808 175.900 -0.015 0.000 1.174 209 Y CA -1.896 56.185 58.100 -0.033 0.000 1.295 209 Y CB -1.133 37.326 38.460 -0.002 0.000 1.062 209 Y HN 0.071 nan 8.280 nan 0.000 0.522 210 C N 3.663 122.883 119.300 -0.134 0.000 2.379 210 C HA 0.615 5.075 4.460 0.000 0.000 0.323 210 C C -2.490 172.339 174.990 -0.267 0.000 1.262 210 C CA -2.812 56.121 59.018 -0.142 0.000 1.581 210 C CB 0.448 28.099 27.740 -0.147 0.000 2.221 210 C HN 0.192 nan 8.230 nan 0.000 0.497 211 P HA 0.127 nan 4.420 nan 0.000 0.267 211 P C 0.589 177.555 177.300 -0.555 0.000 1.200 211 P CA 0.383 63.176 63.100 -0.512 0.000 0.772 211 P CB 0.676 31.839 31.700 -0.895 0.000 0.855 212 S N 1.551 117.066 115.700 -0.307 0.000 2.383 212 S HA -0.128 4.342 4.470 0.000 0.000 0.229 212 S C 1.531 176.042 174.600 -0.149 0.000 1.030 212 S CA 1.106 59.208 58.200 -0.164 0.000 1.002 212 S CB -0.662 62.520 63.200 -0.030 0.000 0.829 212 S HN 0.712 nan 8.310 nan 0.000 0.467 213 W N 1.501 122.726 121.300 -0.125 0.000 2.425 213 W HA 0.115 4.774 4.660 -0.003 0.000 0.277 213 W C 1.856 178.188 176.519 -0.312 0.000 1.231 213 W CA 0.800 58.041 57.345 -0.173 0.000 1.248 213 W CB -0.818 28.526 29.460 -0.192 0.000 1.117 213 W HN 0.286 nan 8.180 nan 0.000 0.568 214 A N 1.177 123.346 122.820 -1.084 0.000 2.123 214 A HA 0.107 4.427 4.320 0.000 0.000 0.214 214 A C 2.201 179.622 177.584 -0.272 0.000 1.152 214 A CA 0.573 52.036 52.037 -0.957 0.000 0.728 214 A CB -0.697 17.538 19.000 -1.275 0.000 0.814 214 A HN 0.316 nan 8.150 nan 0.000 0.464 215 L N -0.237 120.850 121.223 -0.227 0.000 2.209 215 L HA -0.020 4.320 4.340 0.000 0.000 0.207 215 L C 0.995 177.908 176.870 0.073 0.000 1.094 215 L CA 0.046 54.847 54.840 -0.065 0.000 0.790 215 L CB -0.446 41.563 42.059 -0.083 0.000 0.932 215 L HN 0.439 nan 8.230 nan 0.000 0.447 216 N N 0.415 119.167 118.700 0.087 0.000 2.356 216 N HA -0.225 4.515 4.740 0.000 0.000 0.252 216 N C 0.758 176.416 175.510 0.247 0.000 1.241 216 N CA 0.436 53.586 53.050 0.166 0.000 0.861 216 N CB 0.360 38.940 38.487 0.156 0.000 1.075 216 N HN 0.262 nan 8.380 nan 0.000 0.461 217 W N 3.787 125.126 121.300 0.065 0.000 2.363 217 W HA -0.163 4.496 4.660 -0.002 0.000 0.296 217 W C 0.905 177.454 176.519 0.051 0.000 1.212 217 W CA 0.758 58.133 57.345 0.051 0.000 1.260 217 W CB 0.250 29.731 29.460 0.036 0.000 1.131 217 W HN 0.623 nan 8.180 nan 0.000 0.530 218 E N -0.075 120.161 120.200 0.061 0.000 2.085 218 E HA -0.264 4.087 4.350 0.000 0.000 0.194 218 E C 1.648 178.201 176.600 -0.078 0.000 0.994 218 E CA 1.651 58.025 56.400 -0.043 0.000 0.801 218 E CB -1.112 28.625 29.700 0.062 0.000 0.743 218 E HN 0.504 nan 8.360 nan 0.000 0.453 219 Y N 1.234 121.494 120.300 -0.066 0.000 2.114 219 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 219 Y C 2.478 178.300 175.900 -0.130 0.000 1.119 219 Y CA 1.643 59.722 58.100 -0.036 0.000 1.108 219 Y CB -0.126 38.389 38.460 0.092 0.000 0.995 219 Y HN -0.134 nan 8.280 nan 0.000 0.491 220 R N 0.822 121.276 120.500 -0.076 0.000 2.105 220 R HA -0.184 4.156 4.340 0.000 0.000 0.239 220 R C 2.306 178.313 176.300 -0.489 0.000 1.135 220 R CA 1.919 57.910 56.100 -0.181 0.000 0.967 220 R CB -0.353 29.966 30.300 0.031 0.000 0.861 220 R HN 0.518 nan 8.270 nan 0.000 0.442 221 K N 1.035 120.885 120.400 -0.917 0.000 2.103 221 K HA -0.171 4.149 4.320 0.000 0.000 0.207 221 K C 1.647 177.887 176.600 -0.599 0.000 1.048 221 K CA 1.528 57.127 56.287 -1.146 0.000 0.930 221 K CB -0.129 31.404 32.500 -1.612 0.000 0.716 221 K HN 0.033 nan 8.250 nan 0.000 0.444 222 K N 0.887 120.994 120.400 -0.488 0.000 2.009 222 K HA -0.104 4.216 4.320 0.000 0.000 0.210 222 K C 2.460 178.902 176.600 -0.262 0.000 1.049 222 K CA 1.749 57.829 56.287 -0.344 0.000 0.929 222 K CB -0.629 31.667 32.500 -0.340 0.000 0.714 222 K HN 0.441 nan 8.250 nan 0.000 0.440 223 G N 1.052 109.687 108.800 -0.275 0.000 2.442 223 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 223 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 223 G C 1.524 176.409 174.900 -0.025 0.000 1.141 223 G CA 0.830 45.854 45.100 -0.127 0.000 0.763 223 G HN 0.150 nan 8.290 nan 0.000 0.554 224 I N 0.299 120.839 120.570 -0.050 0.000 2.202 224 I HA -0.130 4.040 4.170 0.000 0.000 0.242 224 I C 2.829 179.009 176.117 0.104 0.000 1.091 224 I CA 0.701 62.070 61.300 0.115 0.000 1.368 224 I CB -0.135 37.923 38.000 0.097 0.000 1.058 224 I HN 0.072 nan 8.210 nan 0.000 0.410 225 M N 0.128 119.692 119.600 -0.060 0.000 2.080 225 M HA -0.262 4.218 4.480 0.000 0.000 0.260 225 M C 2.230 178.503 176.300 -0.044 0.000 1.068 225 M CA 1.677 56.929 55.300 -0.080 0.000 1.109 225 M CB -1.373 31.115 32.600 -0.188 0.000 1.342 225 M HN 0.292 nan 8.290 nan 0.000 0.405 226 E N 0.101 120.268 120.200 -0.055 0.000 2.058 226 E HA -0.271 4.079 4.350 0.000 0.000 0.194 226 E C 1.917 178.506 176.600 -0.019 0.000 0.997 226 E CA 1.754 58.128 56.400 -0.044 0.000 0.801 226 E CB 0.032 29.700 29.700 -0.053 0.000 0.746 226 E HN 0.458 nan 8.360 nan 0.000 0.450 227 E N 0.722 120.928 120.200 0.011 0.000 2.049 227 E HA -0.205 4.145 4.350 0.000 0.000 0.198 227 E C 2.004 178.593 176.600 -0.019 0.000 1.007 227 E CA 1.887 58.282 56.400 -0.010 0.000 0.809 227 E CB -0.308 29.405 29.700 0.023 0.000 0.749 227 E HN 0.390 nan 8.360 nan 0.000 0.450 228 I N -0.430 120.166 120.570 0.044 0.000 2.179 228 I HA -0.249 3.921 4.170 0.000 0.000 0.242 228 I C 2.325 178.440 176.117 -0.005 0.000 1.088 228 I CA 0.805 62.123 61.300 0.030 0.000 1.357 228 I CB -0.293 37.742 38.000 0.058 0.000 1.051 228 I HN 0.062 nan 8.210 nan 0.000 0.409 229 V N 1.408 121.314 119.914 -0.013 0.000 2.287 229 V HA -0.286 3.834 4.120 0.000 0.000 0.248 229 V C 2.044 178.143 176.094 0.008 0.000 1.053 229 V CA 2.065 64.363 62.300 -0.003 0.000 1.027 229 V CB -0.767 31.042 31.823 -0.024 0.000 0.646 229 V HN 0.471 nan 8.190 nan 0.000 0.447 230 N N -1.115 117.579 118.700 -0.010 0.000 2.409 230 N HA -0.085 4.655 4.740 0.000 0.000 0.179 230 N C 1.611 177.114 175.510 -0.012 0.000 1.032 230 N CA 1.260 54.299 53.050 -0.018 0.000 0.898 230 N CB -0.546 37.921 38.487 -0.034 0.000 0.971 230 N HN 0.440 nan 8.380 nan 0.000 0.441 231 C N 0.254 119.554 119.300 -0.001 0.000 2.450 231 C HA -0.041 4.420 4.460 0.000 0.000 0.279 231 C C 0.927 175.948 174.990 0.052 0.000 1.335 231 C CA -0.230 58.800 59.018 0.020 0.000 1.749 231 C CB -1.093 26.659 27.740 0.019 0.000 1.963 231 C HN 0.508 nan 8.230 nan 0.000 0.501 232 D N 0.042 120.489 120.400 0.078 0.000 2.701 232 D HA -0.150 4.490 4.640 0.000 0.000 0.235 232 D C 0.226 176.627 176.300 0.169 0.000 1.155 232 D CA 0.644 54.720 54.000 0.127 0.000 0.649 232 D CB -0.703 40.129 40.800 0.052 0.000 1.050 232 D HN 0.609 nan 8.370 nan 0.000 0.425 233 A N 0.215 123.164 122.820 0.216 0.000 2.425 233 A HA 0.212 4.532 4.320 0.000 0.000 0.242 233 A C 1.392 179.191 177.584 0.360 0.000 1.077 233 A CA 0.288 52.477 52.037 0.253 0.000 0.781 233 A CB 0.477 19.621 19.000 0.240 0.000 1.020 233 A HN 0.294 nan 8.150 nan 0.000 0.494 234 D N 0.070 120.677 120.400 0.344 0.000 2.178 234 D HA -0.021 4.619 4.640 0.000 0.000 0.202 234 D C 0.418 177.020 176.300 0.503 0.000 0.974 234 D CA 1.394 55.643 54.000 0.416 0.000 0.841 234 D CB 0.040 41.139 40.800 0.498 0.000 0.953 234 D HN 0.415 nan 8.370 nan 0.000 0.478 235 I N 1.381 122.204 120.570 0.422 0.000 2.436 235 I HA 0.342 4.512 4.170 0.000 0.000 0.289 235 I C -0.300 176.004 176.117 0.312 0.000 1.010 235 I CA -0.566 60.934 61.300 0.334 0.000 1.098 235 I CB 2.071 40.198 38.000 0.211 0.000 1.266 235 I HN -0.270 nan 8.210 nan 0.000 0.434 236 I N 4.508 125.267 120.570 0.316 0.000 2.389 236 I HA 0.281 4.451 4.170 0.000 0.000 0.288 236 I C 0.063 176.351 176.117 0.284 0.000 0.999 236 I CA -0.231 61.227 61.300 0.263 0.000 1.129 236 I CB 1.905 40.000 38.000 0.157 0.000 1.288 236 I HN 0.447 nan 8.210 nan 0.000 0.444 237 S N 7.215 123.048 115.700 0.223 0.000 2.433 237 S HA 0.618 5.088 4.470 0.000 0.000 0.310 237 S C -0.327 174.363 174.600 0.150 0.000 1.097 237 S CA -0.586 57.720 58.200 0.176 0.000 1.103 237 S CB 0.776 64.071 63.200 0.159 0.000 0.992 237 S HN 0.343 nan 8.310 nan 0.000 0.469 238 L N 3.215 124.500 121.223 0.103 0.000 2.334 238 L HA 0.562 4.902 4.340 0.000 0.000 0.276 238 L C -0.364 176.474 176.870 -0.054 0.000 1.014 238 L CA -0.907 53.942 54.840 0.014 0.000 0.815 238 L CB 1.617 43.642 42.059 -0.055 0.000 1.268 238 L HN 0.474 nan 8.230 nan 0.000 0.428 239 Q N 0.743 120.470 119.800 -0.121 0.000 2.351 239 Q HA 0.386 4.726 4.340 0.000 0.000 0.273 239 Q C -0.615 175.299 176.000 -0.144 0.000 1.077 239 Q CA -0.699 55.019 55.803 -0.142 0.000 0.843 239 Q CB 1.616 30.174 28.738 -0.301 0.000 1.367 239 Q HN 0.464 nan 8.270 nan 0.000 0.449 240 E N -1.058 119.127 120.200 -0.027 0.000 2.694 240 E HA -0.158 4.192 4.350 0.000 0.000 0.272 240 E C -1.023 175.552 176.600 -0.041 0.000 1.040 240 E CA 0.122 56.531 56.400 0.016 0.000 0.809 240 E CB -1.501 28.204 29.700 0.007 0.000 1.389 240 E HN 0.257 nan 8.360 nan 0.000 0.413 241 V N 1.498 121.376 119.914 -0.059 0.000 2.427 241 V HA 0.051 4.171 4.120 0.000 0.000 0.268 241 V C 0.914 176.984 176.094 -0.039 0.000 1.046 241 V CA 0.230 62.447 62.300 -0.138 0.000 0.970 241 V CB 1.225 32.859 31.823 -0.315 0.000 1.001 241 V HN 0.163 nan 8.190 nan 0.000 0.476 242 E N 3.052 123.207 120.200 -0.074 0.000 2.376 242 E HA 0.038 4.388 4.350 0.000 0.000 0.266 242 E C 1.011 177.561 176.600 -0.084 0.000 1.009 242 E CA -0.056 56.299 56.400 -0.076 0.000 0.902 242 E CB 1.094 30.674 29.700 -0.200 0.000 0.972 242 E HN 0.782 nan 8.360 nan 0.000 0.439 243 T N 3.450 118.026 114.554 0.036 0.000 2.624 243 T HA -0.279 4.071 4.350 0.000 0.000 0.268 243 T C 1.568 176.333 174.700 0.108 0.000 1.041 243 T CA 1.925 64.085 62.100 0.100 0.000 1.159 243 T CB -0.097 68.948 68.868 0.294 0.000 0.863 243 T HN 0.631 nan 8.240 nan 0.000 0.434 244 E N 0.103 120.331 120.200 0.046 0.000 2.152 244 E HA -0.161 4.189 4.350 0.000 0.000 0.192 244 E C 2.328 178.982 176.600 0.090 0.000 0.983 244 E CA 0.655 57.105 56.400 0.083 0.000 0.818 244 E CB 0.031 29.689 29.700 -0.069 0.000 0.758 244 E HN 0.298 nan 8.360 nan 0.000 0.467 245 Q N -0.341 119.485 119.800 0.044 0.000 2.170 245 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 245 Q C 1.830 177.954 176.000 0.207 0.000 0.976 245 Q CA 1.255 57.140 55.803 0.136 0.000 0.858 245 Q CB -0.607 28.254 28.738 0.206 0.000 0.907 245 Q HN 0.494 nan 8.270 nan 0.000 0.433 246 Y N 0.118 120.368 120.300 -0.084 0.000 2.145 246 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 246 Y C 1.684 177.410 175.900 -0.291 0.000 1.145 246 Y CA 1.514 59.425 58.100 -0.315 0.000 1.148 246 Y CB -0.324 37.398 38.460 -1.230 0.000 0.981 246 Y HN -0.009 nan 8.280 nan 0.000 0.507 247 F N -0.580 119.353 119.950 -0.029 0.000 2.367 247 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 247 F C 2.321 178.074 175.800 -0.078 0.000 1.094 247 F CA 1.495 59.461 58.000 -0.057 0.000 1.409 247 F CB -0.503 38.533 39.000 0.060 0.000 1.064 247 F HN 0.154 nan 8.300 nan 0.000 0.528 248 T N -3.788 110.814 114.554 0.081 0.000 3.044 248 T HA 0.289 4.639 4.350 0.000 0.000 0.260 248 T C 0.907 175.583 174.700 -0.041 0.000 1.019 248 T CA 0.255 62.377 62.100 0.037 0.000 0.921 248 T CB 0.289 69.190 68.868 0.055 0.000 1.053 248 T HN 0.175 nan 8.240 nan 0.000 0.533 249 L N -1.519 119.641 121.223 -0.105 0.000 3.202 249 L HA 0.542 4.882 4.340 0.000 0.000 0.166 249 L C 1.190 177.889 176.870 -0.284 0.000 1.204 249 L CA 0.152 54.857 54.840 -0.225 0.000 0.894 249 L CB -0.671 41.198 42.059 -0.317 0.000 1.719 249 L HN 0.019 nan 8.230 nan 0.000 0.562 250 F N 0.435 120.288 119.950 -0.160 0.000 2.065 250 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 250 F C 2.397 177.999 175.800 -0.330 0.000 1.112 250 F CA 2.435 60.298 58.000 -0.229 0.000 1.212 250 F CB -0.883 38.065 39.000 -0.086 0.000 0.975 250 F HN 0.208 nan 8.300 nan 0.000 0.476 251 L N 0.564 121.642 121.223 -0.242 0.000 2.044 251 L HA 0.002 4.342 4.340 0.000 0.000 0.205 251 L C -0.684 176.113 176.870 -0.121 0.000 1.075 251 L CA 1.746 56.448 54.840 -0.230 0.000 0.747 251 L CB -1.824 39.880 42.059 -0.593 0.000 0.903 251 L HN -0.105 nan 8.230 nan 0.000 0.435 252 P HA -0.087 nan 4.420 nan 0.000 0.217 252 P C 1.503 178.762 177.300 -0.069 0.000 1.151 252 P CA 1.897 64.960 63.100 -0.061 0.000 0.828 252 P CB -0.199 31.474 31.700 -0.045 0.000 0.788 253 A N -0.142 122.612 122.820 -0.110 0.000 1.933 253 A HA -0.133 4.187 4.320 0.000 0.000 0.218 253 A C 2.272 179.800 177.584 -0.094 0.000 1.175 253 A CA 1.422 53.393 52.037 -0.111 0.000 0.628 253 A CB -1.599 17.307 19.000 -0.157 0.000 0.814 253 A HN 0.137 nan 8.150 nan 0.000 0.444 254 L N -1.378 119.761 121.223 -0.140 0.000 2.270 254 L HA -0.051 4.289 4.340 0.000 0.000 0.210 254 L C 2.462 179.386 176.870 0.090 0.000 1.104 254 L CA 0.854 55.622 54.840 -0.121 0.000 0.804 254 L CB -0.317 41.410 42.059 -0.554 0.000 0.937 254 L HN 0.334 nan 8.230 nan 0.000 0.450 255 K N 0.117 120.542 120.400 0.040 0.000 2.057 255 K HA -0.167 4.153 4.320 0.000 0.000 0.207 255 K C 1.927 178.549 176.600 0.037 0.000 1.049 255 K CA 1.078 57.399 56.287 0.056 0.000 0.931 255 K CB 0.027 32.548 32.500 0.035 0.000 0.714 255 K HN 0.176 nan 8.250 nan 0.000 0.440 256 E N 0.384 120.593 120.200 0.016 0.000 2.273 256 E HA -0.180 4.170 4.350 0.000 0.000 0.198 256 E C 1.272 177.879 176.600 0.013 0.000 1.002 256 E CA 0.974 57.378 56.400 0.006 0.000 0.828 256 E CB 0.104 29.797 29.700 -0.012 0.000 0.747 256 E HN 0.217 nan 8.360 nan 0.000 0.491 257 R N -0.800 119.730 120.500 0.049 0.000 2.468 257 R HA 0.183 4.523 4.340 0.000 0.000 0.280 257 R C 1.032 177.310 176.300 -0.037 0.000 0.963 257 R CA 0.482 56.612 56.100 0.049 0.000 1.083 257 R CB 0.820 31.221 30.300 0.169 0.000 1.200 257 R HN 0.193 nan 8.270 nan 0.000 0.541 258 G N 0.707 109.483 108.800 -0.040 0.000 2.157 258 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 258 G HA3 -0.283 3.677 3.960 0.000 0.000 0.239 258 G C -0.310 174.462 174.900 -0.214 0.000 0.982 258 G CA -0.230 44.785 45.100 -0.141 0.000 0.650 258 G HN 0.303 nan 8.290 nan 0.000 0.527 259 Y N 0.390 120.648 120.300 -0.070 0.000 2.419 259 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 259 Y C 0.497 176.289 175.900 -0.180 0.000 1.162 259 Y CA -0.647 57.377 58.100 -0.126 0.000 1.174 259 Y CB 1.452 39.873 38.460 -0.064 0.000 1.228 259 Y HN 0.128 nan 8.280 nan 0.000 0.473 260 D N -0.192 120.022 120.400 -0.309 0.000 2.384 260 D HA 0.697 5.338 4.640 0.000 0.000 0.250 260 D C -0.550 175.637 176.300 -0.188 0.000 1.029 260 D CA -0.425 53.413 54.000 -0.270 0.000 0.990 260 D CB 1.846 42.476 40.800 -0.285 0.000 1.175 260 D HN 0.749 nan 8.370 nan 0.000 0.532 261 G N -0.233 108.620 108.800 0.088 0.000 2.690 261 G HA2 0.511 4.471 3.960 0.000 0.000 0.293 261 G HA3 0.511 4.471 3.960 0.000 0.000 0.293 261 G C -2.012 173.015 174.900 0.211 0.000 1.399 261 G CA -0.626 44.499 45.100 0.042 0.000 0.890 261 G HN 0.274 nan 8.290 nan 0.000 0.485 262 F N 1.086 120.983 119.950 -0.088 0.000 2.520 262 F HA 0.845 5.373 4.527 0.001 0.000 0.322 262 F C -1.717 173.943 175.800 -0.233 0.000 1.103 262 F CA -2.260 55.697 58.000 -0.072 0.000 0.926 262 F CB 2.071 41.060 39.000 -0.019 0.000 1.154 262 F HN 0.397 nan 8.300 nan 0.000 0.453 263 F N 4.010 123.179 119.950 -1.301 0.000 2.569 263 F HA 0.722 5.249 4.527 -0.000 0.000 0.312 263 F C -1.387 173.688 175.800 -1.208 0.000 1.109 263 F CA -0.530 56.656 58.000 -1.357 0.000 0.919 263 F CB 1.979 39.781 39.000 -1.997 0.000 1.211 263 F HN 0.341 nan 8.300 nan 0.000 0.446 264 S N 6.997 121.677 115.700 -1.700 0.000 2.557 264 S HA 0.565 5.035 4.470 0.000 0.000 0.291 264 S C -2.856 170.836 174.600 -1.512 0.000 1.116 264 S CA -1.236 56.129 58.200 -1.393 0.000 0.992 264 S CB 2.350 65.102 63.200 -0.747 0.000 1.028 264 S HN 0.456 nan 8.310 nan 0.000 0.484 265 P HA 0.230 nan 4.420 nan 0.000 0.274 265 P C -0.632 176.457 177.300 -0.352 0.000 1.246 265 P CA -0.670 62.084 63.100 -0.575 0.000 0.795 265 P CB 0.578 32.140 31.700 -0.230 0.000 1.006 266 K N -0.602 119.675 120.400 -0.204 0.000 2.155 266 K HA 0.295 4.615 4.320 0.000 0.000 0.237 266 K C 0.231 176.771 176.600 -0.100 0.000 1.040 266 K CA -0.629 55.566 56.287 -0.155 0.000 0.912 266 K CB -0.427 32.002 32.500 -0.118 0.000 1.137 266 K HN 0.394 nan 8.250 nan 0.000 0.498 267 S N -0.740 114.913 115.700 -0.078 0.000 3.561 267 S HA -0.203 4.267 4.470 0.000 0.000 0.318 267 S C 0.969 175.542 174.600 -0.046 0.000 1.181 267 S CA 1.291 59.463 58.200 -0.047 0.000 0.916 267 S CB -1.474 61.713 63.200 -0.022 0.000 0.966 267 S HN 0.824 nan 8.310 nan 0.000 0.550 268 R N 1.396 121.857 120.500 -0.065 0.000 2.105 268 R HA -0.083 4.257 4.340 0.000 0.000 0.239 268 R C 2.168 178.449 176.300 -0.033 0.000 1.135 268 R CA 1.767 57.835 56.100 -0.053 0.000 0.967 268 R CB -0.546 29.713 30.300 -0.069 0.000 0.861 268 R HN 0.563 nan 8.270 nan 0.000 0.442 269 A N 0.902 123.703 122.820 -0.032 0.000 2.123 269 A HA -0.006 4.314 4.320 0.000 0.000 0.214 269 A C 0.901 178.476 177.584 -0.015 0.000 1.152 269 A CA 0.157 52.181 52.037 -0.021 0.000 0.728 269 A CB -0.125 18.863 19.000 -0.020 0.000 0.814 269 A HN 0.310 nan 8.150 nan 0.000 0.464 270 K N 0.514 120.904 120.400 -0.016 0.000 2.298 270 K HA 0.393 4.713 4.320 0.000 0.000 0.280 270 K C -0.370 176.227 176.600 -0.006 0.000 1.032 270 K CA -0.484 55.797 56.287 -0.010 0.000 0.958 270 K CB 0.434 32.928 32.500 -0.009 0.000 0.978 270 K HN 0.304 nan 8.250 nan 0.000 0.472 271 I N 6.173 126.741 120.570 -0.003 0.000 2.395 271 I HA 0.279 4.449 4.170 0.000 0.000 0.289 271 I C -0.673 175.445 176.117 0.002 0.000 1.023 271 I CA 0.050 61.350 61.300 -0.001 0.000 1.350 271 I CB 0.376 38.376 38.000 -0.001 0.000 1.409 271 I HN 0.827 nan 8.210 nan 0.000 0.507 272 M N 4.652 124.254 119.600 0.004 0.000 2.732 272 M HA 0.443 4.923 4.480 0.000 0.000 0.272 272 M C -0.759 175.547 176.300 0.009 0.000 1.203 272 M CA -0.774 54.530 55.300 0.007 0.000 0.841 272 M CB 1.402 34.008 32.600 0.010 0.000 1.685 272 M HN 0.549 nan 8.290 nan 0.000 0.492 273 S N -0.004 115.703 115.700 0.013 0.000 2.596 273 S HA 0.185 4.655 4.470 0.000 0.000 0.260 273 S C 0.535 175.146 174.600 0.019 0.000 1.336 273 S CA 0.262 58.471 58.200 0.015 0.000 0.993 273 S CB 0.726 63.936 63.200 0.017 0.000 0.923 273 S HN 0.870 nan 8.310 nan 0.000 0.567 274 E N 0.144 120.353 120.200 0.015 0.000 2.110 274 E HA -0.228 4.122 4.350 0.000 0.000 0.193 274 E C 2.177 178.791 176.600 0.024 0.000 0.988 274 E CA 1.407 57.814 56.400 0.012 0.000 0.804 274 E CB -0.192 29.511 29.700 0.005 0.000 0.745 274 E HN 0.773 nan 8.360 nan 0.000 0.458 275 Q N 1.307 121.135 119.800 0.046 0.000 2.030 275 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 275 Q C 1.677 177.779 176.000 0.170 0.000 0.986 275 Q CA 1.958 57.821 55.803 0.100 0.000 0.843 275 Q CB -0.054 28.738 28.738 0.089 0.000 0.904 275 Q HN 0.238 nan 8.270 nan 0.000 0.420 276 E N -0.681 119.584 120.200 0.108 0.000 2.110 276 E HA -0.205 4.145 4.350 0.000 0.000 0.193 276 E C 2.028 178.676 176.600 0.081 0.000 0.988 276 E CA 0.977 57.439 56.400 0.103 0.000 0.804 276 E CB -0.086 29.640 29.700 0.043 0.000 0.745 276 E HN 0.156 nan 8.360 nan 0.000 0.458 277 R N 1.507 122.033 120.500 0.043 0.000 2.120 277 R HA -0.100 4.240 4.340 0.000 0.000 0.234 277 R C 1.547 177.849 176.300 0.003 0.000 1.123 277 R CA 1.425 57.539 56.100 0.023 0.000 0.975 277 R CB 0.062 30.371 30.300 0.015 0.000 0.866 277 R HN -0.014 nan 8.270 nan 0.000 0.446 278 K N -1.098 119.263 120.400 -0.065 0.000 2.217 278 K HA -0.055 4.265 4.320 0.000 0.000 0.202 278 K C 1.327 177.720 176.600 -0.346 0.000 1.051 278 K CA 1.087 57.249 56.287 -0.209 0.000 0.952 278 K CB -0.003 32.284 32.500 -0.355 0.000 0.736 278 K HN 0.377 nan 8.250 nan 0.000 0.453 279 H N -0.293 118.761 119.070 -0.026 0.000 2.539 279 H HA 0.116 4.673 4.556 0.001 0.000 0.269 279 H C 0.076 175.355 175.328 -0.082 0.000 0.980 279 H CA 0.073 56.073 56.048 -0.080 0.000 1.152 279 H CB 0.250 29.947 29.762 -0.109 0.000 1.407 279 H HN -0.117 nan 8.280 nan 0.000 0.564 280 V N 4.105 124.043 119.914 0.040 0.000 2.614 280 V HA -0.013 4.107 4.120 0.000 0.000 0.291 280 V C 0.604 176.739 176.094 0.068 0.000 1.049 280 V CA -0.442 61.879 62.300 0.035 0.000 1.038 280 V CB 1.318 33.162 31.823 0.035 0.000 0.980 280 V HN 0.341 nan 8.190 nan 0.000 0.481 281 D N 2.925 123.361 120.400 0.059 0.000 2.332 281 D HA 0.719 5.359 4.640 0.000 0.000 0.252 281 D C 0.135 176.494 176.300 0.099 0.000 1.050 281 D CA -0.274 53.789 54.000 0.104 0.000 0.970 281 D CB 2.310 43.156 40.800 0.076 0.000 1.141 281 D HN 0.668 nan 8.370 nan 0.000 0.485 282 G N -1.515 107.383 108.800 0.164 0.000 2.731 282 G HA2 0.459 4.419 3.960 0.000 0.000 0.309 282 G HA3 0.459 4.419 3.960 0.000 0.000 0.309 282 G C -1.642 173.275 174.900 0.028 0.000 1.273 282 G CA -0.570 44.502 45.100 -0.047 0.000 0.798 282 G HN 0.677 nan 8.290 nan 0.000 0.509 283 C N 0.331 119.532 119.300 -0.165 0.000 2.417 283 C HA 0.906 5.366 4.460 0.000 0.000 0.324 283 C C 0.537 175.452 174.990 -0.124 0.000 1.240 283 C CA 0.015 58.968 59.018 -0.107 0.000 1.632 283 C CB 0.348 28.002 27.740 -0.142 0.000 2.241 283 C HN 1.026 nan 8.230 nan 0.000 0.499 284 A N 3.835 126.612 122.820 -0.073 0.000 2.365 284 A HA 0.922 5.242 4.320 0.000 0.000 0.318 284 A C -0.985 176.510 177.584 -0.148 0.000 1.091 284 A CA -0.403 51.517 52.037 -0.195 0.000 0.763 284 A CB 0.688 19.533 19.000 -0.258 0.000 1.248 284 A HN 0.813 nan 8.150 nan 0.000 0.442 285 I N 1.445 121.908 120.570 -0.179 0.000 2.433 285 I HA 0.534 4.704 4.170 0.000 0.000 0.292 285 I C -1.230 174.822 176.117 -0.108 0.000 1.001 285 I CA -0.260 61.038 61.300 -0.005 0.000 1.119 285 I CB 1.680 39.760 38.000 0.134 0.000 1.289 285 I HN 0.582 nan 8.210 nan 0.000 0.438 286 F N 5.752 125.824 119.950 0.203 0.000 2.577 286 F HA 0.689 5.215 4.527 -0.001 0.000 0.318 286 F C -0.439 175.572 175.800 0.351 0.000 1.065 286 F CA -0.776 57.333 58.000 0.182 0.000 0.929 286 F CB 2.022 40.976 39.000 -0.077 0.000 1.237 286 F HN 0.285 nan 8.300 nan 0.000 0.468 287 F N -0.541 119.734 119.950 0.542 0.000 2.628 287 F HA 0.549 5.076 4.527 0.000 0.000 0.309 287 F C -1.331 174.710 175.800 0.402 0.000 1.108 287 F CA -1.482 56.758 58.000 0.400 0.000 0.971 287 F CB 1.101 40.141 39.000 0.067 0.000 1.279 287 F HN 0.120 nan 8.300 nan 0.000 0.441 288 K N 2.473 123.078 120.400 0.341 0.000 2.378 288 K HA 0.125 4.445 4.320 0.000 0.000 0.288 288 K C 1.088 177.784 176.600 0.161 0.000 1.057 288 K CA 0.726 56.996 56.287 -0.029 0.000 0.971 288 K CB 1.292 33.750 32.500 -0.071 0.000 0.975 288 K HN 0.977 nan 8.250 nan 0.000 0.475 289 T N -0.817 113.751 114.554 0.022 0.000 2.881 289 T HA -0.193 4.157 4.350 0.000 0.000 0.270 289 T C 1.574 176.327 174.700 0.087 0.000 1.068 289 T CA 1.095 63.280 62.100 0.141 0.000 1.131 289 T CB 0.027 68.948 68.868 0.089 0.000 0.871 289 T HN 0.688 nan 8.240 nan 0.000 0.479 290 E N 1.738 121.943 120.200 0.008 0.000 2.160 290 E HA -0.205 4.145 4.350 0.000 0.000 0.195 290 E C 1.834 178.359 176.600 -0.124 0.000 0.991 290 E CA 1.127 57.527 56.400 0.001 0.000 0.810 290 E CB -0.011 29.664 29.700 -0.042 0.000 0.742 290 E HN 0.628 nan 8.360 nan 0.000 0.466 291 K N -1.156 119.047 120.400 -0.329 0.000 2.360 291 K HA 0.169 4.489 4.320 0.000 0.000 0.196 291 K C -0.399 175.382 176.600 -1.365 0.000 1.049 291 K CA -0.041 55.786 56.287 -0.766 0.000 1.049 291 K CB 0.879 32.911 32.500 -0.780 0.000 0.881 291 K HN -0.036 nan 8.250 nan 0.000 0.542 292 F N 0.147 119.746 119.950 -0.585 0.000 2.601 292 F HA 0.305 4.832 4.527 0.000 0.000 0.309 292 F C -0.321 175.377 175.800 -0.169 0.000 1.089 292 F CA -0.913 56.833 58.000 -0.423 0.000 0.940 292 F CB 2.303 41.175 39.000 -0.213 0.000 1.273 292 F HN -0.380 nan 8.300 nan 0.000 0.450 293 T N 3.124 117.763 114.554 0.142 0.000 2.812 293 T HA 0.424 4.774 4.350 0.000 0.000 0.282 293 T C -1.031 173.651 174.700 -0.030 0.000 0.990 293 T CA -0.463 61.760 62.100 0.204 0.000 0.960 293 T CB 1.276 70.335 68.868 0.318 0.000 0.948 293 T HN 0.476 nan 8.240 nan 0.000 0.438 294 L N 5.373 126.555 121.223 -0.070 0.000 2.410 294 L HA 0.292 4.632 4.340 0.000 0.000 0.273 294 L C 0.606 177.434 176.870 -0.069 0.000 1.144 294 L CA 0.663 55.394 54.840 -0.182 0.000 0.863 294 L CB 0.399 42.452 42.059 -0.009 0.000 1.140 294 L HN 0.559 nan 8.230 nan 0.000 0.463 295 V N 3.520 123.368 119.914 -0.110 0.000 2.806 295 V HA 0.260 4.380 4.120 0.000 0.000 0.239 295 V C 0.566 176.599 176.094 -0.101 0.000 1.113 295 V CA 0.400 62.660 62.300 -0.067 0.000 1.137 295 V CB -0.008 31.789 31.823 -0.042 0.000 0.865 295 V HN 0.838 nan 8.190 nan 0.000 0.482 296 Q N 0.213 119.918 119.800 -0.158 0.000 2.379 296 Q HA 0.530 4.870 4.340 0.000 0.000 0.278 296 Q C -1.370 174.376 176.000 -0.423 0.000 1.068 296 Q CA -0.647 54.999 55.803 -0.260 0.000 0.816 296 Q CB 2.837 31.481 28.738 -0.156 0.000 1.387 296 Q HN 0.460 nan 8.270 nan 0.000 0.413 297 K N 1.064 121.056 120.400 -0.680 0.000 2.378 297 K HA 0.678 4.998 4.320 0.000 0.000 0.252 297 K C -1.399 174.610 176.600 -0.986 0.000 0.931 297 K CA -0.828 54.917 56.287 -0.904 0.000 0.794 297 K CB 2.011 33.668 32.500 -1.405 0.000 1.181 297 K HN 0.579 nan 8.250 nan 0.000 0.425 298 H N -0.016 118.889 119.070 -0.274 0.000 2.768 298 H HA 0.382 4.938 4.556 -0.000 0.000 0.371 298 H C -1.059 174.369 175.328 0.166 0.000 1.151 298 H CA -0.798 55.227 56.048 -0.038 0.000 1.165 298 H CB 2.537 32.293 29.762 -0.011 0.000 1.722 298 H HN 0.617 nan 8.280 nan 0.000 0.543 299 T N 2.276 117.005 114.554 0.290 0.000 2.797 299 T HA 0.436 4.786 4.350 0.000 0.000 0.279 299 T C -0.586 174.184 174.700 0.116 0.000 0.991 299 T CA -0.742 61.471 62.100 0.189 0.000 0.979 299 T CB 1.112 70.044 68.868 0.105 0.000 0.943 299 T HN 0.219 nan 8.240 nan 0.000 0.444 300 V N 3.205 123.158 119.914 0.065 0.000 2.378 300 V HA 0.385 4.505 4.120 0.000 0.000 0.288 300 V C -0.042 175.921 176.094 -0.218 0.000 1.016 300 V CA -0.773 61.554 62.300 0.045 0.000 0.840 300 V CB 1.426 33.422 31.823 0.289 0.000 0.994 300 V HN 0.849 nan 8.190 nan 0.000 0.431 301 E N 3.050 123.169 120.200 -0.135 0.000 2.055 301 E HA 0.409 4.759 4.350 0.000 0.000 0.274 301 E C 0.043 176.608 176.600 -0.059 0.000 0.949 301 E CA -0.409 55.873 56.400 -0.197 0.000 0.775 301 E CB 0.702 30.341 29.700 -0.101 0.000 1.097 301 E HN 0.547 nan 8.360 nan 0.000 0.404 302 F N 2.570 122.510 119.950 -0.016 0.000 2.171 302 F HA -0.222 4.305 4.527 0.000 0.000 0.300 302 F C 2.084 177.872 175.800 -0.020 0.000 1.090 302 F CA 0.785 58.779 58.000 -0.010 0.000 1.293 302 F CB -0.757 38.224 39.000 -0.031 0.000 1.013 302 F HN 0.518 nan 8.300 nan 0.000 0.486 303 N N 1.112 119.880 118.700 0.114 0.000 2.069 303 N HA -0.239 4.501 4.740 0.000 0.000 0.191 303 N C 1.466 177.000 175.510 0.041 0.000 1.031 303 N CA 1.740 54.818 53.050 0.047 0.000 0.852 303 N CB -1.119 37.370 38.487 0.003 0.000 1.018 303 N HN 0.437 nan 8.380 nan 0.000 0.423 304 Q N 0.278 120.099 119.800 0.035 0.000 2.167 304 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 304 Q C 2.312 178.341 176.000 0.050 0.000 0.970 304 Q CA 1.018 56.839 55.803 0.031 0.000 0.855 304 Q CB -0.105 28.645 28.738 0.019 0.000 0.911 304 Q HN 0.265 nan 8.270 nan 0.000 0.438 305 V N 1.310 121.275 119.914 0.085 0.000 2.548 305 V HA -0.180 3.940 4.120 0.000 0.000 0.249 305 V C 2.344 178.478 176.094 0.067 0.000 1.055 305 V CA 1.585 63.940 62.300 0.092 0.000 1.065 305 V CB -0.810 31.105 31.823 0.153 0.000 0.681 305 V HN 0.339 nan 8.190 nan 0.000 0.462 306 A N 0.541 123.401 122.820 0.066 0.000 1.898 306 A HA -0.227 4.093 4.320 0.000 0.000 0.216 306 A C 2.287 179.885 177.584 0.022 0.000 1.181 306 A CA 2.186 54.246 52.037 0.038 0.000 0.620 306 A CB -0.437 18.581 19.000 0.031 0.000 0.819 306 A HN 0.616 nan 8.150 nan 0.000 0.442 307 M N -0.413 119.200 119.600 0.022 0.000 2.077 307 M HA 0.041 4.521 4.480 0.000 0.000 0.261 307 M C 2.106 178.413 176.300 0.012 0.000 1.070 307 M CA 1.942 57.249 55.300 0.012 0.000 1.125 307 M CB -0.405 32.200 32.600 0.009 0.000 1.339 307 M HN 0.237 nan 8.290 nan 0.000 0.409 308 A N 0.860 123.690 122.820 0.017 0.000 2.194 308 A HA -0.131 4.189 4.320 0.000 0.000 0.220 308 A C 1.252 178.844 177.584 0.013 0.000 1.162 308 A CA 1.751 53.797 52.037 0.016 0.000 0.674 308 A CB -0.800 18.213 19.000 0.021 0.000 0.789 308 A HN 0.807 nan 8.150 nan 0.000 0.470 309 N N -1.022 117.686 118.700 0.014 0.000 2.299 309 N HA 0.025 4.765 4.740 0.000 0.000 0.246 309 N C 1.136 176.647 175.510 0.001 0.000 1.254 309 N CA 0.791 53.846 53.050 0.008 0.000 0.879 309 N CB 0.635 39.130 38.487 0.013 0.000 1.214 309 N HN 0.548 nan 8.380 nan 0.000 0.510 310 S N 0.425 116.125 115.700 0.000 0.000 2.355 310 S HA -0.110 4.360 4.470 0.000 0.000 0.222 310 S C 0.343 174.937 174.600 -0.010 0.000 1.031 310 S CA 0.577 58.774 58.200 -0.005 0.000 0.993 310 S CB -0.109 63.089 63.200 -0.004 0.000 0.859 310 S HN 0.126 nan 8.310 nan 0.000 0.453 311 D N 1.471 121.865 120.400 -0.009 0.000 2.746 311 D HA -0.057 4.583 4.640 0.000 0.000 0.241 311 D C 0.668 176.959 176.300 -0.015 0.000 1.140 311 D CA 1.170 55.163 54.000 -0.012 0.000 0.707 311 D CB -1.918 38.872 40.800 -0.016 0.000 1.034 311 D HN 0.910 nan 8.370 nan 0.000 0.423 312 G N 0.189 108.981 108.800 -0.013 0.000 2.421 312 G HA2 -0.229 3.731 3.960 0.000 0.000 0.300 312 G HA3 -0.229 3.731 3.960 0.000 0.000 0.300 312 G C 0.203 175.092 174.900 -0.018 0.000 0.974 312 G CA 0.861 45.953 45.100 -0.014 0.000 1.062 312 G HN 0.946 nan 8.290 nan 0.000 0.514 313 S N -1.154 114.534 115.700 -0.018 0.000 2.596 313 S HA 0.535 5.005 4.470 0.000 0.000 0.318 313 S C 1.097 175.687 174.600 -0.016 0.000 1.097 313 S CA -0.178 58.009 58.200 -0.022 0.000 1.080 313 S CB 1.306 64.489 63.200 -0.029 0.000 0.991 313 S HN 0.389 nan 8.310 nan 0.000 0.471 314 E N 3.330 123.521 120.200 -0.015 0.000 2.107 314 E HA -0.044 4.306 4.350 0.000 0.000 0.191 314 E C 2.217 178.813 176.600 -0.007 0.000 0.982 314 E CA 1.127 57.521 56.400 -0.011 0.000 0.809 314 E CB -0.114 29.580 29.700 -0.010 0.000 0.756 314 E HN 0.817 nan 8.360 nan 0.000 0.459 315 A N 1.482 124.298 122.820 -0.007 0.000 1.883 315 A HA -0.229 4.091 4.320 0.000 0.000 0.217 315 A C 2.169 179.756 177.584 0.004 0.000 1.186 315 A CA 1.364 53.402 52.037 0.001 0.000 0.624 315 A CB -0.417 18.584 19.000 0.001 0.000 0.822 315 A HN 0.140 nan 8.150 nan 0.000 0.444 316 M N -1.426 118.173 119.600 -0.002 0.000 2.089 316 M HA -0.184 4.296 4.480 0.000 0.000 0.257 316 M C 2.167 178.464 176.300 -0.005 0.000 1.071 316 M CA 1.571 56.869 55.300 -0.002 0.000 1.096 316 M CB -1.189 31.407 32.600 -0.006 0.000 1.330 316 M HN 0.409 nan 8.290 nan 0.000 0.403 317 L N 0.496 121.715 121.223 -0.006 0.000 2.068 317 L HA -0.095 4.245 4.340 0.000 0.000 0.204 317 L C 2.052 178.915 176.870 -0.011 0.000 1.076 317 L CA 1.568 56.403 54.840 -0.008 0.000 0.753 317 L CB -0.881 41.174 42.059 -0.007 0.000 0.910 317 L HN 0.289 nan 8.230 nan 0.000 0.439 318 N N -0.625 118.071 118.700 -0.007 0.000 2.171 318 N HA -0.096 4.644 4.740 0.000 0.000 0.184 318 N C 1.931 177.436 175.510 -0.007 0.000 1.021 318 N CA 1.162 54.209 53.050 -0.005 0.000 0.854 318 N CB -0.107 38.383 38.487 0.005 0.000 0.994 318 N HN 0.319 nan 8.380 nan 0.000 0.426 319 R N -0.149 120.354 120.500 0.004 0.000 2.103 319 R HA 0.210 4.550 4.340 0.000 0.000 0.212 319 R C 2.133 178.406 176.300 -0.045 0.000 1.107 319 R CA 0.316 56.430 56.100 0.022 0.000 1.025 319 R CB 0.009 30.361 30.300 0.086 0.000 0.929 319 R HN -0.044 nan 8.270 nan 0.000 0.456 320 V N 1.219 121.114 119.914 -0.032 0.000 2.379 320 V HA -0.123 3.997 4.120 0.000 0.000 0.243 320 V C 2.222 178.284 176.094 -0.054 0.000 1.035 320 V CA 1.200 63.470 62.300 -0.050 0.000 1.035 320 V CB -0.223 31.587 31.823 -0.021 0.000 0.673 320 V HN 0.335 nan 8.190 nan 0.000 0.457 321 M N 1.563 121.143 119.600 -0.034 0.000 2.394 321 M HA -0.093 4.387 4.480 0.000 0.000 0.264 321 M C 1.988 178.262 176.300 -0.044 0.000 1.073 321 M CA 2.123 57.410 55.300 -0.023 0.000 1.111 321 M CB -0.782 31.811 32.600 -0.011 0.000 1.401 321 M HN 0.612 nan 8.290 nan 0.000 0.448 322 T N -1.752 112.759 114.554 -0.072 0.000 3.113 322 T HA 0.082 4.432 4.350 0.000 0.000 0.256 322 T C 0.539 175.157 174.700 -0.136 0.000 1.131 322 T CA 0.074 62.120 62.100 -0.090 0.000 1.074 322 T CB -0.116 68.696 68.868 -0.094 0.000 0.944 322 T HN 0.068 nan 8.240 nan 0.000 0.516 323 K N 2.682 122.982 120.400 -0.167 0.000 2.262 323 K HA 0.254 4.574 4.320 0.000 0.000 0.282 323 K C -0.176 176.379 176.600 -0.075 0.000 1.066 323 K CA -0.589 55.575 56.287 -0.204 0.000 0.901 323 K CB 1.261 33.553 32.500 -0.347 0.000 1.089 323 K HN 0.005 nan 8.250 nan 0.000 0.476 324 D N 2.101 122.469 120.400 -0.054 0.000 2.370 324 D HA -0.045 4.595 4.640 0.000 0.000 0.256 324 D C -0.299 175.973 176.300 -0.047 0.000 1.197 324 D CA 0.310 54.289 54.000 -0.036 0.000 0.922 324 D CB 0.059 40.846 40.800 -0.021 0.000 0.911 324 D HN 0.345 nan 8.370 nan 0.000 0.517 325 N N 0.426 119.123 118.700 -0.005 0.000 2.483 325 N HA 0.335 5.075 4.740 0.000 0.000 0.269 325 N C 0.526 175.806 175.510 -0.383 0.000 1.209 325 N CA -0.161 52.862 53.050 -0.045 0.000 0.969 325 N CB 1.737 40.327 38.487 0.173 0.000 1.173 325 N HN 0.179 nan 8.380 nan 0.000 0.475 326 I N -4.049 116.179 120.570 -0.571 0.000 3.191 326 I HA 0.834 5.004 4.170 0.000 0.000 0.313 326 I C -0.313 175.264 176.117 -0.900 0.000 1.193 326 I CA -1.080 59.661 61.300 -0.932 0.000 0.968 326 I CB 2.303 39.997 38.000 -0.510 0.000 1.262 326 I HN 0.442 nan 8.210 nan 0.000 0.456 327 G N 1.164 109.476 108.800 -0.813 0.000 2.660 327 G HA2 0.712 4.672 3.960 0.000 0.000 0.294 327 G HA3 0.712 4.672 3.960 0.000 0.000 0.294 327 G C -1.223 173.627 174.900 -0.083 0.000 1.369 327 G CA -0.636 44.123 45.100 -0.567 0.000 0.912 327 G HN 1.123 nan 8.290 nan 0.000 0.479 328 V N -2.596 117.397 119.914 0.131 0.000 3.040 328 V HA 1.011 5.131 4.120 0.000 0.000 0.312 328 V C -0.138 176.171 176.094 0.360 0.000 1.115 328 V CA -0.858 61.596 62.300 0.256 0.000 0.998 328 V CB 1.342 33.261 31.823 0.159 0.000 1.042 328 V HN 2.018 nan 8.190 nan 0.000 0.433 329 A N 1.792 124.803 122.820 0.317 0.000 2.549 329 A HA 0.950 5.270 4.320 0.000 0.000 0.297 329 A C -0.761 176.878 177.584 0.091 0.000 1.061 329 A CA -0.145 52.014 52.037 0.203 0.000 0.690 329 A CB 1.953 21.043 19.000 0.148 0.000 1.287 329 A HN 2.417 nan 8.150 nan 0.000 0.402 330 V N -0.458 119.466 119.914 0.016 0.000 2.823 330 V HA 0.879 4.999 4.120 0.000 0.000 0.312 330 V C -0.613 175.415 176.094 -0.110 0.000 1.072 330 V CA -0.817 61.417 62.300 -0.109 0.000 0.937 330 V CB 1.469 33.207 31.823 -0.142 0.000 1.013 330 V HN 0.801 nan 8.190 nan 0.000 0.430 331 V N 5.322 125.158 119.914 -0.131 0.000 2.394 331 V HA 0.532 4.652 4.120 0.000 0.000 0.282 331 V C -0.021 175.966 176.094 -0.178 0.000 1.031 331 V CA -0.276 61.959 62.300 -0.110 0.000 0.881 331 V CB 1.029 32.824 31.823 -0.046 0.000 0.982 331 V HN 0.793 nan 8.190 nan 0.000 0.451 332 L N 3.793 124.904 121.223 -0.187 0.000 2.342 332 L HA 0.603 4.943 4.340 0.000 0.000 0.271 332 L C 0.038 176.883 176.870 -0.041 0.000 1.008 332 L CA -0.521 54.190 54.840 -0.214 0.000 0.818 332 L CB 2.245 44.064 42.059 -0.401 0.000 1.296 332 L HN 0.575 nan 8.230 nan 0.000 0.427 333 E N 1.677 121.895 120.200 0.030 0.000 2.115 333 E HA 0.292 4.642 4.350 0.000 0.000 0.282 333 E C -1.197 175.527 176.600 0.206 0.000 0.987 333 E CA -0.670 55.803 56.400 0.122 0.000 0.797 333 E CB 1.555 31.336 29.700 0.134 0.000 1.086 333 E HN 0.316 nan 8.360 nan 0.000 0.397 334 V N 5.978 126.012 119.914 0.200 0.000 2.405 334 V HA 0.031 4.151 4.120 0.000 0.000 0.264 334 V C 0.277 176.479 176.094 0.179 0.000 1.048 334 V CA -0.227 62.138 62.300 0.108 0.000 0.966 334 V CB -0.024 31.886 31.823 0.145 0.000 1.015 334 V HN 0.700 nan 8.190 nan 0.000 0.477 335 H N 4.918 123.931 119.070 -0.095 0.000 3.157 335 H HA -0.012 4.544 4.556 0.000 0.000 0.299 335 H C 1.058 176.412 175.328 0.043 0.000 0.961 335 H CA -0.165 55.859 56.048 -0.041 0.000 1.428 335 H CB 0.885 30.582 29.762 -0.108 0.000 1.459 335 H HN 0.653 nan 8.280 nan 0.000 0.566 336 K N 3.264 123.794 120.400 0.217 0.000 2.152 336 K HA -0.197 4.123 4.320 0.000 0.000 0.206 336 K C 1.491 178.266 176.600 0.291 0.000 1.048 336 K CA 1.682 58.148 56.287 0.299 0.000 0.933 336 K CB -0.043 32.543 32.500 0.143 0.000 0.721 336 K HN 0.745 nan 8.250 nan 0.000 0.447 337 E N 1.043 121.327 120.200 0.140 0.000 2.533 337 E HA -0.123 4.227 4.350 0.000 0.000 0.201 337 E C 1.176 177.793 176.600 0.028 0.000 1.097 337 E CA 0.416 56.866 56.400 0.083 0.000 0.887 337 E CB -0.107 29.617 29.700 0.040 0.000 0.855 337 E HN 0.137 nan 8.360 nan 0.000 0.540 338 L N -0.050 121.149 121.223 -0.039 0.000 2.567 338 L HA 0.234 4.574 4.340 0.000 0.000 0.225 338 L C 0.152 176.838 176.870 -0.307 0.000 1.119 338 L CA 0.492 55.197 54.840 -0.226 0.000 0.871 338 L CB 0.012 41.832 42.059 -0.399 0.000 1.036 338 L HN 0.083 nan 8.230 nan 0.000 0.459 352 Q N 4.455 124.293 119.800 0.063 0.000 2.267 352 Q HA 0.490 4.830 4.340 0.000 0.000 0.255 352 Q C -1.137 174.927 176.000 0.107 0.000 0.923 352 Q CA -0.211 55.645 55.803 0.088 0.000 0.925 352 Q CB 1.001 29.818 28.738 0.132 0.000 1.195 352 Q HN 0.609 nan 8.270 nan 0.000 0.417 353 L N 4.196 125.466 121.223 0.078 0.000 2.342 353 L HA 0.653 4.993 4.340 0.000 0.000 0.271 353 L C -1.078 175.810 176.870 0.030 0.000 1.008 353 L CA -1.315 53.554 54.840 0.048 0.000 0.818 353 L CB 1.681 43.755 42.059 0.025 0.000 1.296 353 L HN 0.602 nan 8.230 nan 0.000 0.427 354 L N 3.196 124.415 121.223 -0.007 0.000 2.431 354 L HA 0.599 4.939 4.340 0.000 0.000 0.266 354 L C -1.169 175.652 176.870 -0.083 0.000 0.978 354 L CA -0.021 54.792 54.840 -0.044 0.000 0.822 354 L CB 2.043 44.059 42.059 -0.072 0.000 1.310 354 L HN 0.386 nan 8.230 nan 0.000 0.409 355 I N 5.191 125.722 120.570 -0.066 0.000 2.321 355 I HA 0.468 4.638 4.170 0.000 0.000 0.291 355 I C -0.743 175.340 176.117 -0.058 0.000 0.998 355 I CA -0.775 60.483 61.300 -0.069 0.000 1.227 355 I CB 1.732 39.694 38.000 -0.064 0.000 1.368 355 I HN 0.282 nan 8.210 nan 0.000 0.466 356 V N 5.905 125.786 119.914 -0.056 0.000 2.417 356 V HA 0.740 4.860 4.120 0.000 0.000 0.291 356 V C 0.140 176.271 176.094 0.061 0.000 1.024 356 V CA -0.494 61.808 62.300 0.004 0.000 0.861 356 V CB 1.447 33.259 31.823 -0.018 0.000 0.985 356 V HN 0.815 nan 8.190 nan 0.000 0.436 357 A N 4.066 126.955 122.820 0.115 0.000 2.371 357 A HA 0.837 5.157 4.320 0.000 0.000 0.311 357 A C -0.747 177.036 177.584 0.332 0.000 1.068 357 A CA -0.627 51.552 52.037 0.236 0.000 0.744 357 A CB 1.423 20.492 19.000 0.115 0.000 1.239 357 A HN 0.711 nan 8.150 nan 0.000 0.435 358 N N 0.640 119.549 118.700 0.349 0.000 2.296 358 N HA 0.770 5.510 4.740 0.000 0.000 0.294 358 N C -0.899 174.647 175.510 0.060 0.000 1.033 358 N CA 0.230 53.404 53.050 0.207 0.000 0.839 358 N CB 1.976 40.540 38.487 0.130 0.000 1.395 358 N HN 1.028 nan 8.380 nan 0.000 0.479 359 A N 2.077 124.883 122.820 -0.024 0.000 2.556 359 A HA 0.503 4.823 4.320 0.000 0.000 0.294 359 A C -1.729 175.885 177.584 0.050 0.000 1.091 359 A CA -0.628 51.291 52.037 -0.195 0.000 0.704 359 A CB 1.156 19.795 19.000 -0.602 0.000 1.300 359 A HN 0.830 nan 8.150 nan 0.000 0.406 360 H N 1.912 120.957 119.070 -0.042 0.000 3.092 360 H HA 0.477 5.033 4.556 -0.000 0.000 0.308 360 H C -0.827 174.573 175.328 0.120 0.000 1.047 360 H CA -0.940 55.128 56.048 0.033 0.000 1.466 360 H CB 0.523 30.282 29.762 -0.004 0.000 1.597 360 H HN 0.634 nan 8.280 nan 0.000 0.512 361 M N 2.367 122.130 119.600 0.271 0.000 2.207 361 M HA 0.063 4.543 4.480 0.000 0.000 0.311 361 M C 0.410 176.770 176.300 0.100 0.000 1.127 361 M CA 0.030 55.432 55.300 0.170 0.000 1.181 361 M CB -0.079 32.584 32.600 0.104 0.000 1.409 361 M HN 0.609 nan 8.290 nan 0.000 0.461 362 H N 1.626 120.684 119.070 -0.021 0.000 2.871 362 H HA -0.033 4.523 4.556 -0.000 0.000 0.355 362 H C 0.365 175.670 175.328 -0.037 0.000 1.092 362 H CA 0.863 56.859 56.048 -0.087 0.000 1.420 362 H CB 0.474 30.120 29.762 -0.194 0.000 1.400 362 H HN 0.668 nan 8.280 nan 0.000 0.604 363 W N 2.589 123.478 121.300 -0.684 0.000 2.683 363 W HA 0.127 4.788 4.660 0.001 0.000 0.267 363 W C -0.241 176.064 176.519 -0.358 0.000 1.243 363 W CA -0.097 57.017 57.345 -0.386 0.000 1.380 363 W CB -0.280 28.983 29.460 -0.329 0.000 1.063 363 W HN 0.443 nan 8.180 nan 0.000 0.599 364 D N 4.371 123.907 120.400 -1.440 0.000 2.434 364 D HA 0.004 4.644 4.640 0.000 0.000 0.252 364 D C -1.270 174.859 176.300 -0.285 0.000 1.185 364 D CA -1.383 51.963 54.000 -1.091 0.000 0.886 364 D CB 1.753 41.818 40.800 -1.224 0.000 1.148 364 D HN -0.076 nan 8.370 nan 0.000 0.483 365 P HA -0.061 nan 4.420 nan 0.000 0.230 365 P C 0.561 177.827 177.300 -0.056 0.000 1.158 365 P CA 0.677 63.741 63.100 -0.061 0.000 0.769 365 P CB 0.308 31.984 31.700 -0.040 0.000 0.807 366 E N -1.410 118.753 120.200 -0.062 0.000 2.511 366 E HA -0.074 4.276 4.350 0.000 0.000 0.196 366 E C 0.023 176.351 176.600 -0.454 0.000 1.066 366 E CA 0.459 56.737 56.400 -0.203 0.000 0.871 366 E CB -0.236 29.349 29.700 -0.191 0.000 0.863 366 E HN 0.465 nan 8.360 nan 0.000 0.520 367 Y N -0.156 120.072 120.300 -0.121 0.000 2.669 367 Y HA 0.077 4.628 4.550 0.000 0.000 0.302 367 Y C 1.634 177.488 175.900 -0.077 0.000 1.000 367 Y CA -0.411 57.639 58.100 -0.083 0.000 1.222 367 Y CB 0.453 38.890 38.460 -0.039 0.000 1.209 367 Y HN 0.024 nan 8.280 nan 0.000 0.571 368 S N -1.204 114.479 115.700 -0.028 0.000 2.419 368 S HA -0.240 4.230 4.470 0.000 0.000 0.235 368 S C 1.658 176.194 174.600 -0.107 0.000 1.019 368 S CA 1.699 59.863 58.200 -0.059 0.000 0.982 368 S CB -0.174 62.986 63.200 -0.067 0.000 0.789 368 S HN 0.664 nan 8.310 nan 0.000 0.490 369 D N 2.023 122.379 120.400 -0.073 0.000 2.097 369 D HA -0.084 4.556 4.640 0.000 0.000 0.197 369 D C 2.035 178.312 176.300 -0.038 0.000 0.984 369 D CA 1.067 55.032 54.000 -0.059 0.000 0.826 369 D CB -0.912 39.912 40.800 0.040 0.000 0.973 369 D HN 0.411 nan 8.370 nan 0.000 0.460 370 V N 1.344 121.272 119.914 0.023 0.000 2.287 370 V HA -0.282 3.838 4.120 0.000 0.000 0.248 370 V C 2.637 178.690 176.094 -0.069 0.000 1.053 370 V CA 2.208 64.507 62.300 -0.001 0.000 1.027 370 V CB -0.652 31.191 31.823 0.034 0.000 0.646 370 V HN 0.170 nan 8.190 nan 0.000 0.447 371 K N -0.384 119.986 120.400 -0.051 0.000 2.044 371 K HA -0.229 4.091 4.320 0.000 0.000 0.210 371 K C 2.085 178.575 176.600 -0.182 0.000 1.049 371 K CA 1.675 57.909 56.287 -0.088 0.000 0.927 371 K CB -0.464 32.007 32.500 -0.048 0.000 0.713 371 K HN 0.265 nan 8.250 nan 0.000 0.443 372 L N 1.348 122.427 121.223 -0.241 0.000 2.027 372 L HA -0.097 4.243 4.340 0.000 0.000 0.206 372 L C 1.960 178.628 176.870 -0.336 0.000 1.074 372 L CA 1.512 56.129 54.840 -0.371 0.000 0.745 372 L CB -0.341 41.351 42.059 -0.613 0.000 0.898 372 L HN 0.124 nan 8.230 nan 0.000 0.433 373 I N -0.702 119.740 120.570 -0.214 0.000 2.226 373 I HA -0.338 3.832 4.170 0.000 0.000 0.245 373 I C 2.546 178.519 176.117 -0.241 0.000 1.100 373 I CA 1.317 62.532 61.300 -0.143 0.000 1.374 373 I CB -0.301 37.684 38.000 -0.024 0.000 1.057 373 I HN 0.392 nan 8.210 nan 0.000 0.413 374 Q N -0.203 119.399 119.800 -0.329 0.000 2.135 374 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 374 Q C 2.210 177.814 176.000 -0.659 0.000 0.981 374 Q CA 2.124 57.521 55.803 -0.678 0.000 0.856 374 Q CB -0.265 28.030 28.738 -0.739 0.000 0.902 374 Q HN 0.519 nan 8.270 nan 0.000 0.425 375 T N 0.817 115.146 114.554 -0.374 0.000 2.746 375 T HA -0.132 4.218 4.350 0.000 0.000 0.267 375 T C 1.800 176.428 174.700 -0.121 0.000 1.039 375 T CA 1.233 63.219 62.100 -0.190 0.000 1.142 375 T CB -0.131 68.643 68.868 -0.157 0.000 0.866 375 T HN 0.242 nan 8.240 nan 0.000 0.444 376 M N 0.339 119.778 119.600 -0.269 0.000 2.117 376 M HA -0.005 4.475 4.480 0.000 0.000 0.262 376 M C 2.400 178.686 176.300 -0.024 0.000 1.065 376 M CA 1.621 56.809 55.300 -0.188 0.000 1.114 376 M CB -0.513 31.923 32.600 -0.272 0.000 1.361 376 M HN 0.234 nan 8.290 nan 0.000 0.408 377 M N -1.116 118.448 119.600 -0.060 0.000 2.132 377 M HA -0.164 4.316 4.480 0.000 0.000 0.263 377 M C 2.154 178.552 176.300 0.165 0.000 1.065 377 M CA 1.452 56.775 55.300 0.038 0.000 1.122 377 M CB -0.509 32.105 32.600 0.024 0.000 1.365 377 M HN 0.175 nan 8.290 nan 0.000 0.411 378 F N 0.964 120.887 119.950 -0.046 0.000 2.102 378 F HA -0.145 4.382 4.527 0.001 0.000 0.298 378 F C 2.154 178.004 175.800 0.084 0.000 1.105 378 F CA 1.255 59.329 58.000 0.123 0.000 1.239 378 F CB -0.532 38.548 39.000 0.133 0.000 0.991 378 F HN -0.209 nan 8.300 nan 0.000 0.474 379 V N 0.112 120.035 119.914 0.015 0.000 2.343 379 V HA -0.292 3.828 4.120 0.000 0.000 0.247 379 V C 2.623 178.755 176.094 0.063 0.000 1.051 379 V CA 2.114 64.384 62.300 -0.049 0.000 1.036 379 V CB -1.189 30.649 31.823 0.025 0.000 0.654 379 V HN 0.552 nan 8.190 nan 0.000 0.451 380 S N -0.647 115.110 115.700 0.095 0.000 2.428 380 S HA -0.132 4.338 4.470 0.000 0.000 0.230 380 S C 1.757 176.383 174.600 0.045 0.000 1.014 380 S CA 0.871 59.126 58.200 0.091 0.000 0.957 380 S CB -0.312 62.940 63.200 0.086 0.000 0.784 380 S HN 0.591 nan 8.310 nan 0.000 0.499 381 E N 1.320 121.537 120.200 0.029 0.000 2.204 381 E HA 0.004 4.354 4.350 0.000 0.000 0.194 381 E C 2.240 178.789 176.600 -0.084 0.000 0.989 381 E CA 0.777 57.177 56.400 0.001 0.000 0.824 381 E CB -0.515 29.233 29.700 0.081 0.000 0.756 381 E HN 0.489 nan 8.360 nan 0.000 0.477 382 V N 1.336 121.148 119.914 -0.170 0.000 2.323 382 V HA -0.138 3.983 4.120 0.000 0.000 0.244 382 V C 1.608 177.712 176.094 0.017 0.000 1.041 382 V CA 0.902 63.085 62.300 -0.196 0.000 1.025 382 V CB -0.343 31.224 31.823 -0.425 0.000 0.656 382 V HN 0.135 nan 8.190 nan 0.000 0.451 383 K N 0.780 121.297 120.400 0.195 0.000 2.315 383 K HA -0.010 4.310 4.320 0.000 0.000 0.281 383 K C 0.412 177.042 176.600 0.050 0.000 1.086 383 K CA 0.931 57.345 56.287 0.211 0.000 1.042 383 K CB -0.163 32.403 32.500 0.111 0.000 0.949 383 K HN 0.453 nan 8.250 nan 0.000 0.450 384 N N 2.769 121.478 118.700 0.016 0.000 2.459 384 N HA -0.171 4.569 4.740 0.000 0.000 0.260 384 N C 0.909 176.374 175.510 -0.074 0.000 1.653 384 N CA 0.504 53.535 53.050 -0.031 0.000 3.283 384 N CB -1.081 37.382 38.487 -0.041 0.000 1.518 384 N HN 0.397 nan 8.380 nan 0.000 1.134 385 I N 1.707 122.196 120.570 -0.134 0.000 2.151 385 I HA -0.234 3.936 4.170 0.000 0.000 0.243 385 I C 2.265 178.346 176.117 -0.060 0.000 1.080 385 I CA 1.416 62.593 61.300 -0.206 0.000 1.339 385 I CB -0.208 37.632 38.000 -0.266 0.000 1.039 385 I HN 0.336 nan 8.210 nan 0.000 0.409 386 L N 0.492 121.711 121.223 -0.008 0.000 2.127 386 L HA -0.268 4.072 4.340 0.000 0.000 0.211 386 L C 2.336 179.221 176.870 0.025 0.000 1.089 386 L CA 1.709 56.572 54.840 0.039 0.000 0.757 386 L CB -0.188 41.944 42.059 0.121 0.000 0.899 386 L HN 0.252 nan 8.230 nan 0.000 0.434 387 E N -0.779 119.424 120.200 0.006 0.000 2.005 387 E HA -0.211 4.139 4.350 0.000 0.000 0.191 387 E C 2.076 178.678 176.600 0.003 0.000 0.987 387 E CA 0.698 57.099 56.400 0.002 0.000 0.814 387 E CB -0.209 29.487 29.700 -0.007 0.000 0.772 387 E HN 0.126 nan 8.360 nan 0.000 0.453 388 K N 0.844 121.241 120.400 -0.005 0.000 2.127 388 K HA -0.178 4.142 4.320 0.000 0.000 0.212 388 K C 0.629 177.240 176.600 0.019 0.000 1.050 388 K CA 1.466 57.756 56.287 0.005 0.000 0.929 388 K CB -0.272 32.230 32.500 0.002 0.000 0.715 388 K HN 0.152 nan 8.250 nan 0.000 0.457 403 I N 3.614 124.219 120.570 0.058 0.000 2.534 403 I HA 0.479 4.649 4.170 0.000 0.000 0.288 403 I C -2.735 173.246 176.117 -0.226 0.000 1.077 403 I CA -2.367 58.899 61.300 -0.056 0.000 1.051 403 I CB 2.726 40.732 38.000 0.009 0.000 1.234 403 I HN -0.000 nan 8.210 nan 0.000 0.425 404 P HA 0.119 nan 4.420 nan 0.000 0.269 404 P C -1.108 176.131 177.300 -0.102 0.000 1.209 404 P CA -0.271 62.596 63.100 -0.389 0.000 0.776 404 P CB 1.285 32.876 31.700 -0.183 0.000 0.876 405 L N 4.050 125.253 121.223 -0.033 0.000 2.356 405 L HA 0.453 4.793 4.340 0.000 0.000 0.277 405 L C -1.157 175.756 176.870 0.072 0.000 0.996 405 L CA -0.706 54.107 54.840 -0.045 0.000 0.822 405 L CB 2.057 43.972 42.059 -0.239 0.000 1.256 405 L HN 0.067 nan 8.230 nan 0.000 0.413 406 V N 6.017 125.987 119.914 0.094 0.000 2.384 406 V HA 0.484 4.604 4.120 0.000 0.000 0.287 406 V C -0.633 175.551 176.094 0.150 0.000 1.020 406 V CA -0.522 61.890 62.300 0.186 0.000 0.850 406 V CB 1.496 33.467 31.823 0.248 0.000 0.987 406 V HN 0.684 nan 8.190 nan 0.000 0.436 407 L N 6.621 127.966 121.223 0.203 0.000 2.319 407 L HA 0.676 5.016 4.340 0.000 0.000 0.281 407 L C -0.499 176.563 176.870 0.320 0.000 1.005 407 L CA 0.211 55.186 54.840 0.224 0.000 0.828 407 L CB 1.023 43.170 42.059 0.147 0.000 1.227 407 L HN 0.713 nan 8.230 nan 0.000 0.415 408 C N 4.533 124.008 119.300 0.292 0.000 2.355 408 C HA 0.981 5.441 4.460 0.000 0.000 0.332 408 C C 0.249 175.402 174.990 0.271 0.000 1.255 408 C CA -0.352 58.833 59.018 0.277 0.000 1.792 408 C CB 0.315 28.186 27.740 0.219 0.000 2.300 408 C HN 1.034 nan 8.230 nan 0.000 0.515 409 A N 1.981 124.972 122.820 0.284 0.000 2.566 409 A HA 0.579 4.899 4.320 0.000 0.000 0.297 409 A C -1.349 176.378 177.584 0.238 0.000 1.059 409 A CA -0.321 51.860 52.037 0.240 0.000 0.691 409 A CB 0.905 20.061 19.000 0.260 0.000 1.282 409 A HN 0.740 nan 8.150 nan 0.000 0.401 410 D N 2.534 123.014 120.400 0.133 0.000 2.435 410 D HA 0.295 4.935 4.640 0.000 0.000 0.230 410 D C 0.691 177.150 176.300 0.266 0.000 1.215 410 D CA -0.062 54.018 54.000 0.132 0.000 0.947 410 D CB 0.148 40.837 40.800 -0.186 0.000 1.048 410 D HN 0.437 nan 8.370 nan 0.000 0.512 411 L N 2.721 124.142 121.223 0.330 0.000 2.478 411 L HA 0.051 4.391 4.340 0.000 0.000 0.223 411 L C 0.810 177.825 176.870 0.241 0.000 1.140 411 L CA 0.042 55.039 54.840 0.263 0.000 0.842 411 L CB -0.535 41.657 42.059 0.221 0.000 0.953 411 L HN 0.454 nan 8.230 nan 0.000 0.452 412 N N -0.645 118.231 118.700 0.294 0.000 2.714 412 N HA -0.171 4.569 4.740 0.000 0.000 0.250 412 N C -0.691 174.940 175.510 0.202 0.000 1.117 412 N CA 0.559 53.755 53.050 0.243 0.000 0.719 412 N CB -0.662 37.943 38.487 0.197 0.000 1.081 412 N HN 0.205 nan 8.380 nan 0.000 0.557 413 S N 0.213 116.075 115.700 0.271 0.000 2.557 413 S HA 0.476 4.946 4.470 0.000 0.000 0.291 413 S C 0.103 174.911 174.600 0.347 0.000 1.116 413 S CA -0.838 57.498 58.200 0.228 0.000 0.992 413 S CB 1.798 65.072 63.200 0.123 0.000 1.028 413 S HN 0.187 nan 8.310 nan 0.000 0.484 414 L N 3.306 124.705 121.223 0.294 0.000 2.482 414 L HA 0.171 4.511 4.340 0.000 0.000 0.273 414 L C -1.376 175.674 176.870 0.301 0.000 1.228 414 L CA -1.554 53.471 54.840 0.309 0.000 0.827 414 L CB 0.170 42.377 42.059 0.247 0.000 1.099 414 L HN 0.421 nan 8.230 nan 0.000 0.494 415 P HA -0.164 nan 4.420 nan 0.000 0.219 415 P C 0.758 178.168 177.300 0.182 0.000 1.146 415 P CA 1.061 64.329 63.100 0.281 0.000 0.808 415 P CB -0.021 31.828 31.700 0.248 0.000 0.779 416 D N -0.446 120.048 120.400 0.157 0.000 2.312 416 D HA -0.077 4.563 4.640 0.000 0.000 0.211 416 D C 0.619 176.997 176.300 0.130 0.000 0.964 416 D CA 0.390 54.469 54.000 0.131 0.000 0.877 416 D CB -1.015 39.854 40.800 0.114 0.000 0.924 416 D HN 0.167 nan 8.370 nan 0.000 0.515 417 S N -0.961 114.810 115.700 0.119 0.000 2.563 417 S HA 0.245 4.715 4.470 0.000 0.000 0.269 417 S C 1.704 176.309 174.600 0.009 0.000 1.364 417 S CA -0.027 58.215 58.200 0.071 0.000 1.010 417 S CB 0.916 64.144 63.200 0.047 0.000 0.877 417 S HN 0.252 nan 8.310 nan 0.000 0.549 418 G N -0.026 108.668 108.800 -0.176 0.000 2.432 418 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 418 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 418 G C 1.394 176.110 174.900 -0.306 0.000 1.135 418 G CA 0.765 45.522 45.100 -0.571 0.000 0.767 418 G HN 1.165 nan 8.290 nan 0.000 0.550 419 V N 0.175 119.958 119.914 -0.217 0.000 2.358 419 V HA -0.127 3.993 4.120 0.000 0.000 0.246 419 V C 2.649 178.712 176.094 -0.051 0.000 1.047 419 V CA 2.246 64.468 62.300 -0.130 0.000 1.035 419 V CB -0.359 31.383 31.823 -0.135 0.000 0.658 419 V HN 0.154 nan 8.190 nan 0.000 0.452 420 V N 0.603 120.485 119.914 -0.055 0.000 2.379 420 V HA -0.188 3.932 4.120 0.000 0.000 0.245 420 V C 2.627 178.738 176.094 0.028 0.000 1.044 420 V CA 2.228 64.506 62.300 -0.037 0.000 1.036 420 V CB -0.706 31.113 31.823 -0.007 0.000 0.664 420 V HN 0.769 nan 8.190 nan 0.000 0.453 421 E N -0.173 120.058 120.200 0.051 0.000 2.086 421 E HA -0.337 4.013 4.350 0.000 0.000 0.200 421 E C 2.198 178.844 176.600 0.077 0.000 1.012 421 E CA 2.275 58.723 56.400 0.080 0.000 0.812 421 E CB -0.356 29.415 29.700 0.118 0.000 0.743 421 E HN 0.710 nan 8.360 nan 0.000 0.453 422 Y N 0.920 121.188 120.300 -0.054 0.000 2.181 422 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 422 Y C 1.957 177.884 175.900 0.045 0.000 1.146 422 Y CA 1.748 59.840 58.100 -0.014 0.000 1.164 422 Y CB -0.189 38.230 38.460 -0.067 0.000 0.982 422 Y HN 0.038 nan 8.280 nan 0.000 0.515 423 L N -1.001 120.118 121.223 -0.174 0.000 2.072 423 L HA -0.183 4.157 4.340 0.000 0.000 0.205 423 L C 2.531 179.249 176.870 -0.252 0.000 1.079 423 L CA 1.387 55.968 54.840 -0.432 0.000 0.752 423 L CB -0.624 40.910 42.059 -0.875 0.000 0.906 423 L HN 0.118 nan 8.230 nan 0.000 0.436 424 S N 0.025 115.675 115.700 -0.082 0.000 2.371 424 S HA -0.113 4.357 4.470 0.000 0.000 0.224 424 S C 1.326 175.940 174.600 0.022 0.000 1.029 424 S CA 1.372 59.614 58.200 0.070 0.000 0.978 424 S CB -0.334 62.949 63.200 0.139 0.000 0.833 424 S HN 0.537 nan 8.310 nan 0.000 0.466 425 N N 0.168 118.858 118.700 -0.016 0.000 2.235 425 N HA 0.308 5.048 4.740 0.000 0.000 0.209 425 N C 1.008 176.429 175.510 -0.148 0.000 1.122 425 N CA 0.307 53.330 53.050 -0.045 0.000 0.845 425 N CB 0.665 39.148 38.487 -0.007 0.000 1.004 425 N HN 0.417 nan 8.380 nan 0.000 0.499 426 G N 0.150 108.782 108.800 -0.279 0.000 2.220 426 G HA2 -0.227 3.733 3.960 0.000 0.000 0.269 426 G HA3 -0.227 3.733 3.960 0.000 0.000 0.269 426 G C 0.340 174.831 174.900 -0.683 0.000 0.977 426 G CA 0.190 44.840 45.100 -0.750 0.000 0.634 426 G HN 0.705 nan 8.290 nan 0.000 0.539 427 G N -2.677 105.943 108.800 -0.300 0.000 2.441 427 G HA2 0.656 4.616 3.960 0.000 0.000 0.294 427 G HA3 0.656 4.616 3.960 0.000 0.000 0.294 427 G C -1.557 173.427 174.900 0.140 0.000 1.393 427 G CA 0.355 45.425 45.100 -0.049 0.000 0.796 427 G HN 1.532 nan 8.290 nan 0.000 0.494 428 V N -0.890 119.187 119.914 0.272 0.000 3.178 428 V HA 0.826 4.946 4.120 0.000 0.000 0.302 428 V C -0.228 176.016 176.094 0.250 0.000 1.262 428 V CA -0.059 62.398 62.300 0.261 0.000 1.030 428 V CB 1.966 33.946 31.823 0.262 0.000 1.074 428 V HN 2.151 nan 8.190 nan 0.000 0.438 429 A N 2.326 125.299 122.820 0.255 0.000 2.401 429 A HA 0.459 4.779 4.320 0.000 0.000 0.259 429 A C 0.898 178.653 177.584 0.284 0.000 1.103 429 A CA 0.369 52.532 52.037 0.209 0.000 0.789 429 A CB 0.332 19.423 19.000 0.151 0.000 1.035 429 A HN 1.202 nan 8.150 nan 0.000 0.491 430 D N 1.917 122.409 120.400 0.154 0.000 2.271 430 D HA -0.230 4.410 4.640 0.000 0.000 0.207 430 D C 0.751 177.060 176.300 0.016 0.000 0.983 430 D CA 1.666 55.673 54.000 0.011 0.000 0.878 430 D CB -0.149 40.578 40.800 -0.121 0.000 0.920 430 D HN 0.620 nan 8.370 nan 0.000 0.479 431 N N -0.235 118.543 118.700 0.129 0.000 2.251 431 N HA -0.126 4.614 4.740 0.000 0.000 0.217 431 N C 0.083 175.729 175.510 0.227 0.000 1.124 431 N CA -0.450 52.682 53.050 0.136 0.000 0.843 431 N CB -0.567 37.951 38.487 0.052 0.000 1.024 431 N HN 0.203 nan 8.380 nan 0.000 0.501 432 H N 3.103 122.331 119.070 0.263 0.000 3.140 432 H HA -0.061 4.495 4.556 0.000 0.000 0.316 432 H C 1.138 176.554 175.328 0.147 0.000 0.986 432 H CA 0.917 57.067 56.048 0.170 0.000 1.397 432 H CB 1.176 31.000 29.762 0.104 0.000 1.377 432 H HN 0.356 nan 8.280 nan 0.000 0.585 433 K N 3.038 123.492 120.400 0.090 0.000 2.360 433 K HA -0.164 4.156 4.320 0.000 0.000 0.201 433 K C 0.704 177.422 176.600 0.197 0.000 1.046 433 K CA 1.793 58.154 56.287 0.122 0.000 0.940 433 K CB 0.234 32.738 32.500 0.006 0.000 0.748 433 K HN 0.388 nan 8.250 nan 0.000 0.465 434 D N 0.510 121.119 120.400 0.348 0.000 2.269 434 D HA -0.044 4.596 4.640 0.000 0.000 0.208 434 D C 1.022 177.278 176.300 -0.073 0.000 0.963 434 D CA 0.603 54.622 54.000 0.032 0.000 0.864 434 D CB -0.154 40.534 40.800 -0.187 0.000 0.936 434 D HN 0.193 nan 8.370 nan 0.000 0.505 435 F N 1.995 121.973 119.950 0.046 0.000 2.641 435 F HA -0.075 4.452 4.527 0.000 0.000 0.298 435 F C 1.795 177.587 175.800 -0.014 0.000 1.146 435 F CA 0.381 58.379 58.000 -0.003 0.000 1.464 435 F CB -0.203 38.801 39.000 0.007 0.000 1.101 435 F HN -0.053 nan 8.300 nan 0.000 0.585 436 K N -0.773 119.718 120.400 0.152 0.000 4.773 436 K HA -0.407 3.913 4.320 0.000 0.000 0.315 436 K C 1.091 177.724 176.600 0.054 0.000 0.749 436 K CA 2.170 58.497 56.287 0.067 0.000 1.141 436 K CB -1.722 30.777 32.500 -0.003 0.000 1.402 436 K HN 0.435 nan 8.250 nan 0.000 0.712 460 I N 2.513 123.164 120.570 0.136 0.000 2.396 460 I HA 0.196 4.366 4.170 0.000 0.000 0.289 460 I C 0.933 177.193 176.117 0.237 0.000 1.056 460 I CA 0.260 61.663 61.300 0.172 0.000 1.365 460 I CB 1.248 39.371 38.000 0.205 0.000 1.407 460 I HN 0.563 nan 8.210 nan 0.000 0.509 461 T N 2.893 117.551 114.554 0.172 0.000 2.924 461 T HA 0.651 5.001 4.350 0.000 0.000 0.291 461 T C -0.647 174.122 174.700 0.115 0.000 1.045 461 T CA -0.764 61.384 62.100 0.079 0.000 1.015 461 T CB 1.794 70.644 68.868 -0.030 0.000 1.103 461 T HN 0.713 nan 8.240 nan 0.000 0.496 462 H N -1.250 117.799 119.070 -0.035 0.000 2.907 462 H HA 0.580 5.136 4.556 0.000 0.000 0.361 462 H C 0.723 175.959 175.328 -0.153 0.000 1.194 462 H CA -0.971 55.039 56.048 -0.063 0.000 1.152 462 H CB 1.555 31.295 29.762 -0.036 0.000 1.867 462 H HN 0.844 nan 8.280 nan 0.000 0.561 463 G N 0.478 109.204 108.800 -0.122 0.000 2.880 463 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 463 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 463 G C -0.255 174.459 174.900 -0.310 0.000 1.157 463 G CA -0.183 44.720 45.100 -0.328 0.000 0.779 463 G HN 0.309 nan 8.290 nan 0.000 0.539 464 F N -0.354 119.761 119.950 0.274 0.000 2.408 464 F HA 0.572 5.099 4.527 0.000 0.000 0.325 464 F C 0.541 176.414 175.800 0.121 0.000 1.082 464 F CA -0.814 57.294 58.000 0.179 0.000 1.032 464 F CB 1.421 40.490 39.000 0.114 0.000 1.259 464 F HN -0.187 nan 8.300 nan 0.000 0.503 465 Q N 2.120 122.099 119.800 0.299 0.000 2.401 465 Q HA 0.549 4.889 4.340 0.000 0.000 0.260 465 Q C -1.427 174.648 176.000 0.125 0.000 1.034 465 Q CA -0.200 55.694 55.803 0.152 0.000 0.737 465 Q CB 1.455 30.249 28.738 0.094 0.000 1.227 465 Q HN 0.496 nan 8.270 nan 0.000 0.488 466 L N 1.809 123.083 121.223 0.086 0.000 2.362 466 L HA 0.651 4.991 4.340 0.000 0.000 0.271 466 L C -0.501 176.375 176.870 0.010 0.000 1.002 466 L CA -0.880 53.973 54.840 0.021 0.000 0.818 466 L CB 2.057 44.117 42.059 0.002 0.000 1.298 466 L HN 0.300 nan 8.230 nan 0.000 0.420 467 K N 0.535 120.810 120.400 -0.207 0.000 2.385 467 K HA 0.418 4.738 4.320 0.000 0.000 0.248 467 K C -0.854 175.632 176.600 -0.190 0.000 0.955 467 K CA -0.530 55.647 56.287 -0.182 0.000 0.816 467 K CB 2.303 34.578 32.500 -0.376 0.000 1.250 467 K HN 0.465 nan 8.250 nan 0.000 0.434 468 S N 1.562 117.157 115.700 -0.176 0.000 2.474 468 S HA 0.220 4.690 4.470 0.000 0.000 0.276 468 S C 1.170 175.800 174.600 0.051 0.000 1.227 468 S CA -0.090 57.860 58.200 -0.416 0.000 1.050 468 S CB 0.857 63.833 63.200 -0.374 0.000 0.939 468 S HN 0.706 nan 8.310 nan 0.000 0.490 469 A N 5.042 127.995 122.820 0.223 0.000 1.958 469 A HA -0.122 4.198 4.320 0.000 0.000 0.221 469 A C 1.135 178.743 177.584 0.040 0.000 1.178 469 A CA 1.593 53.766 52.037 0.227 0.000 0.642 469 A CB -0.756 18.348 19.000 0.173 0.000 0.816 469 A HN 0.950 nan 8.150 nan 0.000 0.453 470 Y N 0.737 121.004 120.300 -0.055 0.000 2.625 470 Y HA 0.213 4.763 4.550 0.000 0.000 0.285 470 Y C 0.713 176.581 175.900 -0.053 0.000 1.168 470 Y CA -0.273 57.778 58.100 -0.082 0.000 1.250 470 Y CB -0.076 38.315 38.460 -0.114 0.000 1.130 470 Y HN 0.575 nan 8.280 nan 0.000 0.526 471 E N -0.755 119.498 120.200 0.087 0.000 2.409 471 E HA 0.007 4.357 4.350 0.000 0.000 0.257 471 E C 0.044 176.674 176.600 0.049 0.000 1.150 471 E CA -0.207 56.240 56.400 0.079 0.000 0.942 471 E CB 0.210 29.954 29.700 0.073 0.000 0.979 471 E HN 0.169 nan 8.360 nan 0.000 0.447 472 N N 1.783 120.514 118.700 0.052 0.000 2.780 472 N HA -0.215 4.525 4.740 0.000 0.000 0.248 472 N C -0.920 174.598 175.510 0.013 0.000 1.102 472 N CA 1.042 54.109 53.050 0.029 0.000 0.697 472 N CB -1.721 36.775 38.487 0.015 0.000 1.028 472 N HN 0.848 nan 8.380 nan 0.000 0.554 473 N N -1.163 117.551 118.700 0.024 0.000 2.815 473 N HA -0.208 4.532 4.740 0.000 0.000 0.249 473 N C 0.911 176.411 175.510 -0.018 0.000 1.114 473 N CA 0.868 53.916 53.050 -0.003 0.000 0.717 473 N CB -1.345 37.131 38.487 -0.017 0.000 1.074 473 N HN 0.431 nan 8.380 nan 0.000 0.555 474 L N -0.656 120.579 121.223 0.020 0.000 2.201 474 L HA 0.043 4.383 4.340 0.000 0.000 0.212 474 L C 1.167 178.058 176.870 0.035 0.000 1.105 474 L CA 1.238 56.085 54.840 0.011 0.000 0.775 474 L CB -0.058 41.980 42.059 -0.034 0.000 0.913 474 L HN 0.250 nan 8.230 nan 0.000 0.440 475 M N -0.608 119.016 119.600 0.041 0.000 2.456 475 M HA 0.266 4.746 4.480 0.000 0.000 0.324 475 M C -1.656 174.530 176.300 -0.190 0.000 1.124 475 M CA -1.590 53.670 55.300 -0.066 0.000 0.959 475 M CB 2.375 34.931 32.600 -0.072 0.000 1.692 475 M HN -0.309 nan 8.290 nan 0.000 0.444 476 P HA 0.045 nan 4.420 nan 0.000 0.230 476 P C -0.973 175.785 177.300 -0.903 0.000 1.168 476 P CA 1.064 63.727 63.100 -0.728 0.000 0.793 476 P CB 0.314 31.369 31.700 -1.074 0.000 0.851 477 Y N -1.777 118.561 120.300 0.064 0.000 2.519 477 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 477 Y C 1.344 177.332 175.900 0.146 0.000 1.089 477 Y CA -0.781 57.375 58.100 0.094 0.000 1.025 477 Y CB 1.431 40.026 38.460 0.225 0.000 1.318 477 Y HN -0.305 nan 8.280 nan 0.000 0.452 478 T N -2.942 111.741 114.554 0.215 0.000 3.000 478 T HA 0.147 4.497 4.350 0.000 0.000 0.248 478 T C 0.127 174.842 174.700 0.025 0.000 1.034 478 T CA 0.284 62.486 62.100 0.170 0.000 1.060 478 T CB 0.067 68.969 68.868 0.055 0.000 0.983 478 T HN 0.419 nan 8.240 nan 0.000 0.482 479 N N 0.270 118.945 118.700 -0.042 0.000 2.362 479 N HA 0.418 5.158 4.740 0.000 0.000 0.298 479 N C -2.077 173.375 175.510 -0.096 0.000 1.048 479 N CA -0.943 51.928 53.050 -0.299 0.000 0.858 479 N CB 1.332 39.656 38.487 -0.272 0.000 1.218 479 N HN 0.328 nan 8.380 nan 0.000 0.488 480 Y N 2.553 122.670 120.300 -0.306 0.000 2.475 480 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 480 Y C -0.871 174.970 175.900 -0.099 0.000 1.068 480 Y CA -0.380 57.575 58.100 -0.241 0.000 1.307 480 Y CB 0.674 38.957 38.460 -0.295 0.000 1.097 480 Y HN 0.631 nan 8.280 nan 0.000 0.530 481 T N 0.096 114.550 114.554 -0.168 0.000 2.907 481 T HA 0.279 4.629 4.350 0.000 0.000 0.290 481 T C 0.607 175.190 174.700 -0.194 0.000 1.066 481 T CA -0.642 61.476 62.100 0.031 0.000 1.012 481 T CB 1.143 70.162 68.868 0.251 0.000 1.184 481 T HN 0.391 nan 8.240 nan 0.000 0.522 482 F N 1.132 120.915 119.950 -0.279 0.000 2.091 482 F HA -0.113 4.415 4.527 0.001 0.000 0.299 482 F C 1.803 177.509 175.800 -0.156 0.000 1.103 482 F CA 1.975 59.796 58.000 -0.297 0.000 1.228 482 F CB -0.115 38.761 39.000 -0.206 0.000 0.984 482 F HN 0.579 nan 8.300 nan 0.000 0.477 483 D N -1.555 118.947 120.400 0.171 0.000 2.333 483 D HA 0.013 4.653 4.640 0.000 0.000 0.208 483 D C -0.383 175.989 176.300 0.120 0.000 0.984 483 D CA 0.784 54.865 54.000 0.136 0.000 0.873 483 D CB 0.241 41.157 40.800 0.193 0.000 0.935 483 D HN 0.189 nan 8.370 nan 0.000 0.521 484 F N 0.576 120.456 119.950 -0.117 0.000 2.604 484 F HA 0.339 4.866 4.527 -0.000 0.000 0.316 484 F C -1.578 174.097 175.800 -0.209 0.000 1.136 484 F CA -0.849 57.077 58.000 -0.123 0.000 0.989 484 F CB 1.456 40.433 39.000 -0.038 0.000 1.258 484 F HN -0.461 nan 8.300 nan 0.000 0.451 485 K N 4.630 124.363 120.400 -1.111 0.000 2.507 485 K HA 0.826 5.146 4.320 0.000 0.000 0.251 485 K C -0.744 175.306 176.600 -0.916 0.000 0.943 485 K CA -1.023 54.695 56.287 -0.949 0.000 0.794 485 K CB 2.228 34.033 32.500 -1.159 0.000 1.188 485 K HN 0.929 nan 8.250 nan 0.000 0.428 486 G N 0.382 108.914 108.800 -0.446 0.000 2.441 486 G HA2 0.287 4.247 3.960 0.000 0.000 0.294 486 G HA3 0.287 4.247 3.960 0.000 0.000 0.294 486 G C -1.620 173.361 174.900 0.135 0.000 1.393 486 G CA -0.738 44.355 45.100 -0.011 0.000 0.796 486 G HN 0.246 nan 8.290 nan 0.000 0.494 487 V N 1.381 121.365 119.914 0.117 0.000 2.427 487 V HA 0.366 4.486 4.120 0.000 0.000 0.268 487 V C 1.174 177.321 176.094 0.088 0.000 1.046 487 V CA 0.503 62.812 62.300 0.016 0.000 0.970 487 V CB 0.430 32.200 31.823 -0.089 0.000 1.001 487 V HN 0.772 nan 8.190 nan 0.000 0.476 488 I N -0.350 120.268 120.570 0.080 0.000 4.670 488 I HA 0.469 4.639 4.170 0.000 0.000 0.339 488 I C -0.050 176.236 176.117 0.281 0.000 1.310 488 I CA -0.114 61.366 61.300 0.299 0.000 1.288 488 I CB 0.797 39.023 38.000 0.376 0.000 1.427 488 I HN 0.365 nan 8.210 nan 0.000 0.494 489 D N 1.095 121.469 120.400 -0.044 0.000 2.269 489 D HA 0.529 5.169 4.640 0.000 0.000 0.244 489 D C -1.509 174.576 176.300 -0.358 0.000 0.992 489 D CA -0.054 53.956 54.000 0.017 0.000 0.894 489 D CB 2.368 43.211 40.800 0.073 0.000 1.248 489 D HN 0.039 nan 8.370 nan 0.000 0.468 490 Y N -0.341 120.007 120.300 0.079 0.000 2.581 490 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 490 Y C -0.398 175.544 175.900 0.070 0.000 1.108 490 Y CA -0.957 57.153 58.100 0.017 0.000 1.033 490 Y CB 1.992 40.494 38.460 0.070 0.000 1.318 490 Y HN 0.120 nan 8.280 nan 0.000 0.459 491 I N 2.994 123.662 120.570 0.164 0.000 2.418 491 I HA 0.386 4.556 4.170 0.000 0.000 0.287 491 I C -1.372 174.825 176.117 0.134 0.000 1.008 491 I CA -0.463 60.970 61.300 0.221 0.000 1.104 491 I CB 1.218 39.356 38.000 0.231 0.000 1.264 491 I HN 0.383 nan 8.210 nan 0.000 0.438 492 F N 6.012 126.114 119.950 0.255 0.000 2.522 492 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 492 F C -0.305 175.607 175.800 0.188 0.000 1.077 492 F CA -0.586 57.510 58.000 0.160 0.000 0.944 492 F CB 1.796 40.822 39.000 0.044 0.000 1.175 492 F HN 0.321 nan 8.300 nan 0.000 0.468 493 Y N -1.408 119.060 120.300 0.281 0.000 2.553 493 Y HA 0.659 5.208 4.550 -0.000 0.000 0.347 493 Y C -0.826 175.197 175.900 0.205 0.000 1.019 493 Y CA -1.916 56.303 58.100 0.198 0.000 1.032 493 Y CB 0.832 39.383 38.460 0.152 0.000 1.284 493 Y HN 0.455 nan 8.280 nan 0.000 0.466 494 S N 1.915 117.776 115.700 0.268 0.000 2.455 494 S HA 0.143 4.613 4.470 0.000 0.000 0.278 494 S C 0.579 175.402 174.600 0.372 0.000 1.216 494 S CA -0.599 57.765 58.200 0.273 0.000 1.055 494 S CB 0.755 64.187 63.200 0.386 0.000 0.939 494 S HN 0.890 nan 8.310 nan 0.000 0.494 495 K N 1.900 122.410 120.400 0.183 0.000 2.365 495 K HA -0.072 4.248 4.320 0.000 0.000 0.199 495 K C 1.157 177.883 176.600 0.209 0.000 1.045 495 K CA 1.061 57.486 56.287 0.229 0.000 0.962 495 K CB -0.719 31.838 32.500 0.095 0.000 0.759 495 K HN 0.510 nan 8.250 nan 0.000 0.469 496 T N 1.124 115.757 114.554 0.131 0.000 2.867 496 T HA -0.073 4.277 4.350 0.000 0.000 0.268 496 T C 1.129 175.760 174.700 -0.115 0.000 1.057 496 T CA 1.079 63.132 62.100 -0.078 0.000 1.136 496 T CB -0.183 68.495 68.868 -0.317 0.000 0.874 496 T HN 0.511 nan 8.240 nan 0.000 0.466 497 H N -1.366 117.848 119.070 0.241 0.000 2.874 497 H HA 0.450 5.006 4.556 0.000 0.000 0.264 497 H C 0.375 175.866 175.328 0.272 0.000 1.007 497 H CA 0.083 56.290 56.048 0.265 0.000 1.207 497 H CB 0.695 30.600 29.762 0.238 0.000 1.487 497 H HN 0.325 nan 8.280 nan 0.000 0.505 498 M N 1.258 121.092 119.600 0.391 0.000 2.531 498 M HA 0.287 4.767 4.480 0.000 0.000 0.286 498 M C -1.058 175.356 176.300 0.192 0.000 1.232 498 M CA -0.791 54.645 55.300 0.227 0.000 0.877 498 M CB 2.795 35.530 32.600 0.224 0.000 1.726 498 M HN -0.022 nan 8.290 nan 0.000 0.463 499 N N 0.662 119.348 118.700 -0.024 0.000 2.328 499 N HA 0.597 5.337 4.740 0.000 0.000 0.299 499 N C -1.283 174.017 175.510 -0.350 0.000 1.179 499 N CA -0.629 52.374 53.050 -0.078 0.000 0.793 499 N CB 1.979 40.471 38.487 0.009 0.000 1.366 499 N HN 0.371 nan 8.380 nan 0.000 0.493 500 V N 1.299 120.996 119.914 -0.361 0.000 2.432 500 V HA 0.185 4.305 4.120 0.000 0.000 0.271 500 V C 1.749 177.731 176.094 -0.187 0.000 1.046 500 V CA -0.455 61.632 62.300 -0.354 0.000 0.945 500 V CB 0.225 31.872 31.823 -0.292 0.000 0.992 500 V HN 0.557 nan 8.190 nan 0.000 0.471 501 L N 3.357 124.490 121.223 -0.151 0.000 2.068 501 L HA 0.379 4.719 4.340 0.000 0.000 0.204 501 L C 1.219 178.071 176.870 -0.030 0.000 1.076 501 L CA 1.425 56.238 54.840 -0.046 0.000 0.753 501 L CB -0.237 41.825 42.059 0.005 0.000 0.910 501 L HN 0.869 nan 8.230 nan 0.000 0.439 502 G N -0.921 107.830 108.800 -0.082 0.000 2.608 502 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 502 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 502 G C -1.768 172.602 174.900 -0.884 0.000 1.425 502 G CA -0.054 44.781 45.100 -0.441 0.000 0.787 502 G HN -0.104 nan 8.290 nan 0.000 0.484 503 V N -1.960 117.110 119.914 -1.406 0.000 2.876 503 V HA 0.813 4.933 4.120 0.000 0.000 0.312 503 V C -0.559 174.723 176.094 -1.353 0.000 1.085 503 V CA -1.270 60.255 62.300 -1.291 0.000 0.945 503 V CB 1.733 32.713 31.823 -1.406 0.000 1.017 503 V HN 0.943 nan 8.190 nan 0.000 0.428 504 L N 4.242 125.091 121.223 -0.623 0.000 2.485 504 L HA 0.673 5.013 4.340 0.000 0.000 0.279 504 L C 0.923 177.762 176.870 -0.052 0.000 1.124 504 L CA 1.183 55.946 54.840 -0.128 0.000 0.888 504 L CB 0.055 42.219 42.059 0.176 0.000 1.217 504 L HN 1.107 nan 8.230 nan 0.000 0.464 505 G N 5.792 114.519 108.800 -0.122 0.000 2.553 505 G HA2 0.398 4.358 3.960 0.000 0.000 0.278 505 G HA3 0.398 4.358 3.960 0.000 0.000 0.278 505 G C -2.603 172.261 174.900 -0.061 0.000 1.349 505 G CA -0.909 44.148 45.100 -0.071 0.000 1.037 505 G HN 0.585 nan 8.290 nan 0.000 0.508 506 P HA 0.162 nan 4.420 nan 0.000 0.274 506 P C -0.225 176.945 177.300 -0.217 0.000 1.231 506 P CA -0.659 62.341 63.100 -0.167 0.000 0.790 506 P CB 0.981 32.592 31.700 -0.148 0.000 0.951 507 L N 2.202 123.206 121.223 -0.365 0.000 2.485 507 L HA 0.070 4.410 4.340 0.000 0.000 0.275 507 L C 0.492 177.242 176.870 -0.199 0.000 1.207 507 L CA 0.393 55.021 54.840 -0.353 0.000 0.855 507 L CB -0.847 40.860 42.059 -0.586 0.000 1.114 507 L HN 0.310 nan 8.230 nan 0.000 0.485 508 D N 6.869 127.203 120.400 -0.110 0.000 2.382 508 D HA 0.072 4.712 4.640 0.000 0.000 0.259 508 D C -1.649 174.689 176.300 0.063 0.000 1.224 508 D CA -1.673 52.319 54.000 -0.013 0.000 0.894 508 D CB 1.235 42.046 40.800 0.018 0.000 1.127 508 D HN 0.398 nan 8.370 nan 0.000 0.487 509 P HA -0.198 nan 4.420 nan 0.000 0.216 509 P C 1.098 178.449 177.300 0.085 0.000 1.150 509 P CA 1.232 64.377 63.100 0.076 0.000 0.837 509 P CB 0.327 32.070 31.700 0.071 0.000 0.786 510 Q N -1.539 118.309 119.800 0.080 0.000 2.135 510 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 510 Q C 2.177 178.228 176.000 0.084 0.000 0.981 510 Q CA 1.511 57.355 55.803 0.069 0.000 0.856 510 Q CB -0.658 28.121 28.738 0.069 0.000 0.902 510 Q HN 0.305 nan 8.270 nan 0.000 0.425 511 W N 1.155 122.437 121.300 -0.031 0.000 2.381 511 W HA -0.130 4.530 4.660 -0.001 0.000 0.301 511 W C 1.535 178.036 176.519 -0.029 0.000 1.205 511 W CA 1.127 58.452 57.345 -0.032 0.000 1.285 511 W CB -0.107 29.322 29.460 -0.052 0.000 1.133 511 W HN 0.022 nan 8.180 nan 0.000 0.521 512 L N -0.783 120.481 121.223 0.069 0.000 2.027 512 L HA -0.231 4.109 4.340 0.000 0.000 0.206 512 L C 2.361 179.148 176.870 -0.139 0.000 1.074 512 L CA 1.119 55.919 54.840 -0.066 0.000 0.745 512 L CB -1.403 40.700 42.059 0.072 0.000 0.898 512 L HN -0.177 nan 8.230 nan 0.000 0.433 513 V N -0.053 119.826 119.914 -0.058 0.000 2.295 513 V HA -0.310 3.810 4.120 0.000 0.000 0.246 513 V C 2.417 178.442 176.094 -0.115 0.000 1.049 513 V CA 1.925 64.192 62.300 -0.055 0.000 1.024 513 V CB -0.301 31.516 31.823 -0.009 0.000 0.648 513 V HN 0.448 nan 8.190 nan 0.000 0.447 514 E N -0.314 119.789 120.200 -0.162 0.000 2.204 514 E HA -0.162 4.188 4.350 0.000 0.000 0.195 514 E C 1.594 178.037 176.600 -0.262 0.000 0.990 514 E CA 0.928 57.217 56.400 -0.184 0.000 0.821 514 E CB -0.075 29.514 29.700 -0.184 0.000 0.750 514 E HN 0.606 nan 8.360 nan 0.000 0.477 515 N N 0.740 119.181 118.700 -0.432 0.000 2.270 515 N HA 0.002 4.742 4.740 0.000 0.000 0.198 515 N C -0.529 174.842 175.510 -0.232 0.000 1.117 515 N CA 0.047 52.840 53.050 -0.429 0.000 0.845 515 N CB 0.498 38.472 38.487 -0.856 0.000 0.980 515 N HN 0.066 nan 8.380 nan 0.000 0.486 516 N N 0.926 119.528 118.700 -0.164 0.000 2.738 516 N HA -0.178 4.562 4.740 0.000 0.000 0.249 516 N C -0.855 174.626 175.510 -0.047 0.000 1.047 516 N CA 0.704 53.712 53.050 -0.070 0.000 0.707 516 N CB -1.578 36.896 38.487 -0.022 0.000 0.937 516 N HN 0.407 nan 8.380 nan 0.000 0.545 517 I N 0.696 121.217 120.570 -0.082 0.000 2.371 517 I HA 0.148 4.318 4.170 0.000 0.000 0.282 517 I C 1.317 177.510 176.117 0.128 0.000 1.031 517 I CA -0.299 60.983 61.300 -0.029 0.000 1.180 517 I CB 1.089 38.984 38.000 -0.176 0.000 1.336 517 I HN 0.100 nan 8.210 nan 0.000 0.467 518 T N 0.356 114.935 114.554 0.042 0.000 3.054 518 T HA 0.381 4.732 4.350 0.000 0.000 0.255 518 T C 0.561 175.041 174.700 -0.366 0.000 1.035 518 T CA -0.370 61.664 62.100 -0.110 0.000 0.941 518 T CB 0.503 69.254 68.868 -0.195 0.000 1.026 518 T HN 0.598 nan 8.240 nan 0.000 0.533 519 G N -0.439 108.221 108.800 -0.232 0.000 2.733 519 G HA2 0.542 4.502 3.960 0.000 0.000 0.297 519 G HA3 0.542 4.502 3.960 0.000 0.000 0.297 519 G C -1.258 173.749 174.900 0.179 0.000 1.422 519 G CA -0.645 44.225 45.100 -0.382 0.000 0.942 519 G HN 0.362 nan 8.290 nan 0.000 0.510 520 C N 0.850 120.397 119.300 0.412 0.000 2.719 520 C HA 0.810 5.270 4.460 0.000 0.000 0.327 520 C C -2.030 173.142 174.990 0.303 0.000 1.238 520 C CA -1.182 58.079 59.018 0.406 0.000 1.727 520 C CB 2.183 30.071 27.740 0.247 0.000 2.256 520 C HN 0.608 nan 8.230 nan 0.000 0.489 521 P HA 0.174 nan 4.420 nan 0.000 0.271 521 P C -0.830 176.614 177.300 0.240 0.000 1.244 521 P CA 0.422 63.582 63.100 0.099 0.000 0.793 521 P CB 0.359 32.022 31.700 -0.062 0.000 0.984 522 H N -0.495 118.640 119.070 0.108 0.000 2.990 522 H HA 0.247 4.804 4.556 0.001 0.000 0.336 522 H C -2.296 173.047 175.328 0.025 0.000 1.306 522 H CA -1.884 54.212 56.048 0.079 0.000 1.118 522 H CB 1.700 31.569 29.762 0.178 0.000 1.856 522 H HN 0.046 nan 8.280 nan 0.000 0.538 523 P HA -0.063 nan 4.420 nan 0.000 0.221 523 P C 0.171 177.525 177.300 0.090 0.000 1.145 523 P CA 1.575 64.479 63.100 -0.326 0.000 0.795 523 P CB 0.045 31.409 31.700 -0.560 0.000 0.775 524 H N -2.848 116.518 119.070 0.493 0.000 2.652 524 H HA 0.323 4.880 4.556 0.001 0.000 0.274 524 H C 0.309 175.859 175.328 0.369 0.000 1.021 524 H CA -0.264 56.056 56.048 0.454 0.000 1.187 524 H CB 0.347 30.439 29.762 0.551 0.000 1.505 524 H HN 0.065 nan 8.280 nan 0.000 0.530 525 I N 2.335 123.187 120.570 0.471 0.000 2.476 525 I HA 0.170 4.340 4.170 0.000 0.000 0.281 525 I C -2.074 174.212 176.117 0.281 0.000 1.040 525 I CA -1.845 59.676 61.300 0.369 0.000 1.094 525 I CB 2.798 41.043 38.000 0.409 0.000 1.219 525 I HN -0.090 nan 8.210 nan 0.000 0.450 526 P HA 0.046 nan 4.420 nan 0.000 0.249 526 P C 0.229 177.611 177.300 0.137 0.000 1.229 526 P CA 0.457 63.657 63.100 0.167 0.000 0.788 526 P CB 0.569 32.340 31.700 0.118 0.000 1.072 527 S N 0.489 116.281 115.700 0.153 0.000 2.618 527 S HA 0.362 4.832 4.470 0.000 0.000 0.277 527 S C -0.030 174.602 174.600 0.052 0.000 1.138 527 S CA -0.593 57.658 58.200 0.085 0.000 0.844 527 S CB 1.103 64.356 63.200 0.087 0.000 1.127 527 S HN -0.104 nan 8.310 nan 0.000 0.474 528 D N 0.297 120.709 120.400 0.022 0.000 2.339 528 D HA 0.090 4.730 4.640 0.000 0.000 0.217 528 D C 0.177 176.384 176.300 -0.155 0.000 1.050 528 D CA 0.359 54.354 54.000 -0.008 0.000 0.856 528 D CB -0.343 40.510 40.800 0.088 0.000 0.922 528 D HN 0.553 nan 8.370 nan 0.000 0.518 529 H N -0.409 118.607 119.070 -0.090 0.000 2.533 529 H HA 0.339 4.895 4.556 -0.000 0.000 0.343 529 H C -0.481 174.809 175.328 -0.063 0.000 1.160 529 H CA -0.726 55.263 56.048 -0.100 0.000 1.218 529 H CB 1.321 31.110 29.762 0.045 0.000 1.566 529 H HN -0.091 nan 8.280 nan 0.000 0.522 530 F N 0.895 121.017 119.950 0.288 0.000 2.399 530 F HA 0.122 4.649 4.527 0.000 0.000 0.334 530 F C 1.060 176.939 175.800 0.131 0.000 1.097 530 F CA -1.021 57.079 58.000 0.167 0.000 1.076 530 F CB 1.220 40.245 39.000 0.042 0.000 1.162 530 F HN 0.446 nan 8.300 nan 0.000 0.495 531 S N 3.324 119.082 115.700 0.097 0.000 2.572 531 S HA 0.498 4.968 4.470 0.000 0.000 0.279 531 S C -0.631 173.967 174.600 -0.003 0.000 1.341 531 S CA -0.812 57.328 58.200 -0.100 0.000 1.043 531 S CB 0.532 63.410 63.200 -0.535 0.000 0.887 531 S HN 0.519 nan 8.310 nan 0.000 0.516 532 L N 1.680 122.910 121.223 0.011 0.000 2.330 532 L HA 0.761 5.101 4.340 0.000 0.000 0.271 532 L C -0.699 176.252 176.870 0.135 0.000 1.013 532 L CA -1.136 53.703 54.840 -0.002 0.000 0.816 532 L CB 1.428 43.403 42.059 -0.139 0.000 1.287 532 L HN 0.638 nan 8.230 nan 0.000 0.435 533 L N 1.348 122.723 121.223 0.253 0.000 2.505 533 L HA 0.619 4.959 4.340 0.000 0.000 0.266 533 L C -0.777 176.219 176.870 0.210 0.000 0.954 533 L CA 0.278 55.257 54.840 0.233 0.000 0.852 533 L CB 2.246 44.445 42.059 0.233 0.000 1.282 533 L HN 0.632 nan 8.230 nan 0.000 0.403 534 T N 3.231 117.886 114.554 0.169 0.000 2.900 534 T HA 0.422 4.772 4.350 0.000 0.000 0.295 534 T C -1.448 173.301 174.700 0.081 0.000 1.044 534 T CA -0.369 61.750 62.100 0.032 0.000 0.995 534 T CB 1.542 70.380 68.868 -0.050 0.000 1.072 534 T HN 0.750 nan 8.240 nan 0.000 0.473 535 Q N 3.908 123.771 119.800 0.104 0.000 2.290 535 Q HA 0.529 4.869 4.340 0.000 0.000 0.259 535 Q C -1.360 174.501 176.000 -0.231 0.000 0.941 535 Q CA -0.844 54.966 55.803 0.012 0.000 0.912 535 Q CB 0.663 29.530 28.738 0.214 0.000 1.244 535 Q HN 0.403 nan 8.270 nan 0.000 0.441 536 L N 2.675 123.599 121.223 -0.499 0.000 2.319 536 L HA 0.518 4.858 4.340 0.000 0.000 0.267 536 L C -0.457 176.122 176.870 -0.485 0.000 1.011 536 L CA -0.436 54.047 54.840 -0.595 0.000 0.818 536 L CB 1.713 43.283 42.059 -0.815 0.000 1.316 536 L HN 0.739 nan 8.230 nan 0.000 0.432 537 E N 1.311 121.321 120.200 -0.316 0.000 2.165 537 E HA 0.473 4.823 4.350 0.000 0.000 0.266 537 E C -1.578 174.893 176.600 -0.215 0.000 0.889 537 E CA -0.700 55.571 56.400 -0.215 0.000 0.756 537 E CB 1.905 31.493 29.700 -0.186 0.000 1.131 537 E HN 0.377 nan 8.360 nan 0.000 0.411 538 L N 5.291 126.473 121.223 -0.068 0.000 2.307 538 L HA 0.410 4.750 4.340 0.000 0.000 0.284 538 L C -1.347 175.554 176.870 0.053 0.000 1.023 538 L CA -0.458 54.427 54.840 0.075 0.000 0.810 538 L CB 1.147 43.422 42.059 0.360 0.000 1.231 538 L HN 0.581 nan 8.230 nan 0.000 0.423 539 H N 4.054 123.332 119.070 0.347 0.000 2.492 539 H HA 0.554 5.110 4.556 0.000 0.000 0.345 539 H C -2.230 173.261 175.328 0.271 0.000 1.136 539 H CA -1.847 54.383 56.048 0.304 0.000 1.202 539 H CB 1.288 31.169 29.762 0.199 0.000 1.524 539 H HN 0.528 nan 8.280 nan 0.000 0.506 540 P HA 0.000 nan 4.420 nan 0.000 0.216 540 P CA 0.000 63.156 63.100 0.094 0.000 0.800 540 P CB 0.000 31.613 31.700 -0.145 0.000 0.726