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 2ral_1_A DATA FIRST_RESID 276 DATA SEQUENCE GSNVNHLIKV TDQSITEGYD DSDGIIKAHD AENLIYDVTF EVDDKVKSGD DATA SEQUENCE TMTVNIDKNT VPSDLTDSFA IPKIKDNSGE IIATGTYDNT NKQITYTFTD DATA SEQUENCE YVDKYcNIKA HLKLTSYIDK SKVPNNNTKL DVEYKTALSS VNKTITVEYQ DATA SEQUENCE KPNENRTANL QSMFTNIDTK NHTVEQTIYI NPLRYSAKET NVNISGNGDE DATA SEQUENCE GSTIIDDSTI IKVYKVGDNQ NLPDSNRIYD YSEYEDVTND DYAQLGNNND DATA SEQUENCE VNINFGNIDS PYIIKVISKY DPNKDDYTTI QQTVTMQTTI NEYTGEFRTA DATA SEQUENCE SYDNTIAFST SSGQGQGDLc 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 276 G HA2 0.000 nan 3.960 nan 0.000 0.244 276 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 276 G C 0.000 174.938 174.900 0.063 0.000 0.946 276 G CA 0.000 45.140 45.100 0.066 0.000 0.502 277 S N 0.516 116.259 115.700 0.072 0.000 2.704 277 S HA 0.725 5.189 4.470 -0.009 0.000 0.296 277 S C -0.416 174.238 174.600 0.090 0.000 1.138 277 S CA -1.078 57.162 58.200 0.067 0.000 0.875 277 S CB 1.957 65.188 63.200 0.051 0.000 1.151 277 S HN 0.600 nan 8.310 nan 0.000 0.500 278 N N 0.112 118.863 118.700 0.085 0.000 2.442 278 N HA 0.311 5.045 4.740 -0.009 0.000 0.265 278 N C 0.280 175.858 175.510 0.114 0.000 1.138 278 N CA -0.275 52.837 53.050 0.103 0.000 0.956 278 N CB 0.929 39.468 38.487 0.087 0.000 1.067 278 N HN 0.731 nan 8.380 nan 0.000 0.474 279 V N 0.767 120.759 119.914 0.130 0.000 3.039 279 V HA 0.263 4.377 4.120 -0.009 0.000 0.369 279 V C 1.000 177.153 176.094 0.098 0.000 1.344 279 V CA -0.350 62.018 62.300 0.113 0.000 1.270 279 V CB -0.845 31.023 31.823 0.074 0.000 1.284 279 V HN 0.673 nan 8.190 nan 0.000 0.518 280 N N 1.119 119.865 118.700 0.076 0.000 2.137 280 N HA -0.216 4.519 4.740 -0.009 0.000 0.190 280 N C 1.399 176.855 175.510 -0.089 0.000 1.017 280 N CA 1.920 54.951 53.050 -0.031 0.000 0.859 280 N CB -0.263 38.169 38.487 -0.091 0.000 1.002 280 N HN 0.693 nan 8.380 nan 0.000 0.428 281 H N -0.161 118.919 119.070 0.017 0.000 2.545 281 H HA 0.091 4.642 4.556 -0.009 0.000 0.282 281 H C 1.011 176.349 175.328 0.017 0.000 1.020 281 H CA 0.650 56.707 56.048 0.015 0.000 1.243 281 H CB 0.194 29.964 29.762 0.013 0.000 1.377 281 H HN 0.176 nan 8.280 nan 0.000 0.581 282 L N 0.541 121.823 121.223 0.099 0.000 2.769 282 L HA 0.181 4.515 4.340 -0.009 0.000 0.240 282 L C -0.548 176.354 176.870 0.052 0.000 1.163 282 L CA -0.154 54.724 54.840 0.064 0.000 0.962 282 L CB 0.647 42.730 42.059 0.040 0.000 1.258 282 L HN 0.154 nan 8.230 nan 0.000 0.513 283 I N 1.285 121.878 120.570 0.039 0.000 2.362 283 I HA 0.283 4.447 4.170 -0.009 0.000 0.289 283 I C 0.487 176.635 176.117 0.052 0.000 0.994 283 I CA -0.253 61.078 61.300 0.053 0.000 1.158 283 I CB 1.342 39.311 38.000 -0.051 0.000 1.315 283 I HN -0.072 nan 8.210 nan 0.000 0.451 284 K N 6.156 126.624 120.400 0.115 0.000 2.404 284 K HA 0.578 4.893 4.320 -0.009 0.000 0.257 284 K C -0.649 176.035 176.600 0.140 0.000 1.026 284 K CA -0.518 55.826 56.287 0.095 0.000 0.951 284 K CB 0.863 33.410 32.500 0.078 0.000 1.203 284 K HN 0.422 nan 8.250 nan 0.000 0.446 285 V N 3.439 123.422 119.914 0.115 0.000 2.446 285 V HA 0.047 4.161 4.120 -0.009 0.000 0.276 285 V C 1.845 177.998 176.094 0.099 0.000 1.030 285 V CA 0.876 63.259 62.300 0.138 0.000 1.033 285 V CB 0.571 32.450 31.823 0.093 0.000 0.993 285 V HN 0.984 nan 8.190 nan 0.000 0.477 286 T N 0.007 114.620 114.554 0.097 0.000 3.051 286 T HA 0.105 4.450 4.350 -0.009 0.000 0.255 286 T C 0.270 175.002 174.700 0.054 0.000 1.085 286 T CA 0.445 62.582 62.100 0.062 0.000 1.109 286 T CB 0.031 68.926 68.868 0.045 0.000 0.921 286 T HN 0.813 nan 8.240 nan 0.000 0.488 287 D N 0.070 120.508 120.400 0.062 0.000 2.746 287 D HA 0.229 4.864 4.640 -0.009 0.000 0.211 287 D C -1.473 174.856 176.300 0.049 0.000 1.242 287 D CA -0.621 53.411 54.000 0.054 0.000 0.790 287 D CB 1.271 42.097 40.800 0.044 0.000 1.744 287 D HN 0.313 nan 8.370 nan 0.000 0.520 288 Q N 0.236 120.071 119.800 0.059 0.000 2.552 288 Q HA 0.808 5.143 4.340 -0.009 0.000 0.289 288 Q C -0.979 175.070 176.000 0.081 0.000 1.097 288 Q CA -1.038 54.805 55.803 0.067 0.000 0.812 288 Q CB 2.492 31.342 28.738 0.187 0.000 1.460 288 Q HN 0.679 nan 8.270 nan 0.000 0.452 289 S N -0.534 115.235 115.700 0.114 0.000 2.604 289 S HA 0.462 4.927 4.470 -0.009 0.000 0.296 289 S C -1.470 173.187 174.600 0.094 0.000 1.097 289 S CA -0.780 57.471 58.200 0.085 0.000 0.883 289 S CB 0.212 63.434 63.200 0.037 0.000 1.081 289 S HN 0.502 nan 8.310 nan 0.000 0.448 290 I N 2.293 122.882 120.570 0.033 0.000 2.412 290 I HA 0.683 4.848 4.170 -0.009 0.000 0.296 290 I C -0.187 175.888 176.117 -0.070 0.000 0.987 290 I CA -0.033 61.221 61.300 -0.077 0.000 1.180 290 I CB 2.199 40.154 38.000 -0.074 0.000 1.340 290 I HN 0.840 nan 8.210 nan 0.000 0.455 291 T N 4.139 118.627 114.554 -0.110 0.000 2.923 291 T HA 0.322 4.666 4.350 -0.009 0.000 0.311 291 T C -0.904 173.736 174.700 -0.101 0.000 1.183 291 T CA -0.902 61.152 62.100 -0.077 0.000 1.020 291 T CB 1.759 70.597 68.868 -0.051 0.000 1.165 291 T HN 0.415 nan 8.240 nan 0.000 0.482 292 E N 0.608 120.763 120.200 -0.075 0.000 2.249 292 E HA 0.399 4.744 4.350 -0.009 0.000 0.280 292 E C 1.052 177.613 176.600 -0.066 0.000 1.016 292 E CA -0.584 55.758 56.400 -0.097 0.000 0.830 292 E CB 1.198 30.856 29.700 -0.070 0.000 1.081 292 E HN 0.828 nan 8.360 nan 0.000 0.395 293 G N 2.527 111.253 108.800 -0.123 0.000 2.559 293 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.216 293 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.216 293 G C 0.098 175.194 174.900 0.328 0.000 1.126 293 G CA 0.471 45.569 45.100 -0.003 0.000 0.778 293 G HN 0.477 nan 8.290 nan 0.000 0.543 294 Y N -0.126 120.142 120.300 -0.055 0.000 2.364 294 Y HA 0.202 4.747 4.550 -0.009 0.000 0.340 294 Y C 0.140 176.018 175.900 -0.036 0.000 0.975 294 Y CA -1.297 56.779 58.100 -0.041 0.000 1.089 294 Y CB 2.093 40.533 38.460 -0.033 0.000 1.192 294 Y HN -0.051 nan 8.280 nan 0.000 0.454 295 D N 1.193 121.657 120.400 0.106 0.000 2.378 295 D HA -0.083 4.551 4.640 -0.009 0.000 0.227 295 D C 0.566 176.887 176.300 0.035 0.000 1.012 295 D CA 1.013 55.039 54.000 0.043 0.000 0.905 295 D CB 0.020 40.824 40.800 0.006 0.000 0.895 295 D HN 0.599 nan 8.370 nan 0.000 0.532 296 D N -0.962 119.472 120.400 0.057 0.000 2.650 296 D HA 0.015 4.650 4.640 -0.009 0.000 0.265 296 D C -0.365 175.964 176.300 0.049 0.000 1.339 296 D CA -0.378 53.645 54.000 0.037 0.000 0.816 296 D CB -0.340 40.469 40.800 0.015 0.000 1.091 296 D HN -0.064 nan 8.370 nan 0.000 0.483 297 S N -0.501 115.232 115.700 0.056 0.000 2.413 297 S HA 0.333 4.797 4.470 -0.009 0.000 0.170 297 S C -1.506 173.101 174.600 0.011 0.000 1.294 297 S CA -0.850 57.371 58.200 0.035 0.000 1.201 297 S CB 0.094 63.324 63.200 0.051 0.000 1.328 297 S HN -0.129 nan 8.310 nan 0.000 0.418 298 D N 1.594 121.997 120.400 0.004 0.000 2.280 298 D HA 0.625 5.260 4.640 -0.009 0.000 0.243 298 D C 1.318 177.610 176.300 -0.014 0.000 1.129 298 D CA 0.829 54.825 54.000 -0.006 0.000 0.848 298 D CB 1.037 41.836 40.800 -0.002 0.000 1.107 298 D HN 0.842 nan 8.370 nan 0.000 0.471 299 G N 1.876 110.662 108.800 -0.023 0.000 2.195 299 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.246 299 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.246 299 G C 0.180 175.057 174.900 -0.038 0.000 0.984 299 G CA -0.365 44.719 45.100 -0.026 0.000 0.633 299 G HN 0.502 nan 8.290 nan 0.000 0.525 300 I N 1.594 122.139 120.570 -0.042 0.000 2.498 300 I HA 0.478 4.643 4.170 -0.009 0.000 0.290 300 I C -0.460 175.608 176.117 -0.081 0.000 1.032 300 I CA -1.176 60.089 61.300 -0.059 0.000 1.073 300 I CB 1.798 39.773 38.000 -0.041 0.000 1.251 300 I HN -0.167 nan 8.210 nan 0.000 0.426 301 I N 6.139 126.639 120.570 -0.118 0.000 2.339 301 I HA 0.242 4.407 4.170 -0.009 0.000 0.290 301 I C 0.098 176.115 176.117 -0.167 0.000 0.994 301 I CA -0.901 60.306 61.300 -0.155 0.000 1.191 301 I CB 1.537 39.437 38.000 -0.166 0.000 1.343 301 I HN 0.396 nan 8.210 nan 0.000 0.458 302 K N 6.182 126.496 120.400 -0.143 0.000 2.187 302 K HA 0.291 4.605 4.320 -0.009 0.000 0.242 302 K C 1.147 177.699 176.600 -0.080 0.000 1.179 302 K CA -0.169 56.070 56.287 -0.081 0.000 1.097 302 K CB 0.502 33.010 32.500 0.014 0.000 1.634 302 K HN 0.676 nan 8.250 nan 0.000 0.335 303 A N 1.395 124.118 122.820 -0.161 0.000 2.032 303 A HA -0.194 4.120 4.320 -0.009 0.000 0.221 303 A C 1.133 178.767 177.584 0.084 0.000 1.165 303 A CA 1.399 53.382 52.037 -0.090 0.000 0.645 303 A CB -0.375 18.471 19.000 -0.256 0.000 0.807 303 A HN 0.538 nan 8.150 nan 0.000 0.453 304 H N -0.776 118.381 119.070 0.144 0.000 2.517 304 H HA 0.189 4.740 4.556 -0.009 0.000 0.282 304 H C -0.194 175.209 175.328 0.125 0.000 1.023 304 H CA 0.190 56.339 56.048 0.168 0.000 1.169 304 H CB 0.391 30.274 29.762 0.202 0.000 1.454 304 H HN 0.439 nan 8.280 nan 0.000 0.556 305 D N -0.521 120.010 120.400 0.219 0.000 2.563 305 D HA 0.266 4.901 4.640 -0.009 0.000 0.237 305 D C 1.055 177.482 176.300 0.212 0.000 1.282 305 D CA 0.456 54.581 54.000 0.209 0.000 0.816 305 D CB 0.619 41.559 40.800 0.233 0.000 1.066 305 D HN 0.151 nan 8.370 nan 0.000 0.501 306 A N 1.122 124.050 122.820 0.180 0.000 2.887 306 A HA -0.280 4.034 4.320 -0.009 0.000 0.257 306 A C 0.556 178.142 177.584 0.004 0.000 1.372 306 A CA 0.936 53.104 52.037 0.218 0.000 0.879 306 A CB -2.226 16.929 19.000 0.258 0.000 1.082 306 A HN 0.315 nan 8.150 nan 0.000 0.703 307 E N 1.235 121.244 120.200 -0.319 0.000 2.220 307 E HA 0.231 4.575 4.350 -0.009 0.000 0.272 307 E C 0.671 176.966 176.600 -0.509 0.000 1.099 307 E CA 0.008 55.916 56.400 -0.820 0.000 0.907 307 E CB 0.242 29.460 29.700 -0.804 0.000 1.022 307 E HN 0.726 nan 8.360 nan 0.000 0.428 308 N N 4.580 122.924 118.700 -0.593 0.000 2.447 308 N HA 0.255 4.989 4.740 -0.009 0.000 0.271 308 N C -0.422 174.814 175.510 -0.457 0.000 1.226 308 N CA -0.555 52.035 53.050 -0.767 0.000 0.980 308 N CB 0.997 38.847 38.487 -1.061 0.000 1.206 308 N HN 0.341 nan 8.380 nan 0.000 0.558 309 L N 0.283 121.268 121.223 -0.396 0.000 2.331 309 L HA 0.518 4.852 4.340 -0.009 0.000 0.275 309 L C -0.280 176.436 176.870 -0.256 0.000 1.022 309 L CA -0.903 53.781 54.840 -0.260 0.000 0.812 309 L CB 1.285 43.243 42.059 -0.168 0.000 1.257 309 L HN 0.453 nan 8.230 nan 0.000 0.435 310 I N 2.602 123.035 120.570 -0.227 0.000 2.418 310 I HA 0.207 4.372 4.170 -0.009 0.000 0.287 310 I C -1.381 174.630 176.117 -0.176 0.000 1.008 310 I CA -0.658 60.541 61.300 -0.169 0.000 1.104 310 I CB 1.872 39.810 38.000 -0.103 0.000 1.264 310 I HN 0.391 nan 8.210 nan 0.000 0.438 311 Y N 5.747 125.843 120.300 -0.340 0.000 2.417 311 Y HA 0.435 4.980 4.550 -0.009 0.000 0.336 311 Y C -0.940 174.856 175.900 -0.174 0.000 0.961 311 Y CA -1.297 56.591 58.100 -0.353 0.000 1.215 311 Y CB 0.811 39.020 38.460 -0.418 0.000 1.120 311 Y HN 0.515 nan 8.280 nan 0.000 0.499 312 D N 4.411 124.655 120.400 -0.260 0.000 2.217 312 D HA 0.542 5.176 4.640 -0.009 0.000 0.243 312 D C -1.383 174.631 176.300 -0.477 0.000 1.054 312 D CA -0.132 53.679 54.000 -0.315 0.000 0.838 312 D CB 2.093 42.893 40.800 0.001 0.000 1.162 312 D HN 0.358 nan 8.370 nan 0.000 0.472 313 V N 2.109 121.623 119.914 -0.667 0.000 2.888 313 V HA 0.644 4.759 4.120 -0.009 0.000 0.309 313 V C -1.216 174.697 176.094 -0.302 0.000 1.114 313 V CA -0.197 61.845 62.300 -0.430 0.000 0.940 313 V CB 2.354 33.870 31.823 -0.512 0.000 1.021 313 V HN 0.593 nan 8.190 nan 0.000 0.426 314 T N 7.085 121.635 114.554 -0.006 0.000 2.861 314 T HA 0.843 5.188 4.350 -0.009 0.000 0.287 314 T C -1.075 173.696 174.700 0.118 0.000 1.003 314 T CA -0.172 61.949 62.100 0.035 0.000 0.977 314 T CB 1.212 70.147 68.868 0.111 0.000 0.996 314 T HN 0.894 nan 8.240 nan 0.000 0.448 315 F N -0.519 119.416 119.950 -0.025 0.000 2.668 315 F HA 0.747 5.268 4.527 -0.009 0.000 0.309 315 F C -0.793 175.012 175.800 0.008 0.000 1.117 315 F CA -1.265 56.729 58.000 -0.010 0.000 0.951 315 F CB 1.187 40.177 39.000 -0.017 0.000 1.323 315 F HN 0.375 nan 8.300 nan 0.000 0.451 316 E N 1.174 121.500 120.200 0.210 0.000 2.248 316 E HA 0.652 4.997 4.350 -0.009 0.000 0.272 316 E C -1.385 175.358 176.600 0.239 0.000 1.008 316 E CA -1.339 55.133 56.400 0.120 0.000 0.856 316 E CB 2.791 32.538 29.700 0.079 0.000 1.120 316 E HN 0.477 nan 8.360 nan 0.000 0.397 317 V N 2.260 122.267 119.914 0.156 0.000 2.376 317 V HA 0.067 4.182 4.120 -0.009 0.000 0.287 317 V C -0.385 175.730 176.094 0.035 0.000 1.015 317 V CA -0.790 61.587 62.300 0.128 0.000 0.834 317 V CB 1.453 33.348 31.823 0.120 0.000 1.001 317 V HN 0.707 nan 8.190 nan 0.000 0.428 318 D N 3.279 123.690 120.400 0.019 0.000 2.506 318 D HA -0.050 4.584 4.640 -0.009 0.000 0.234 318 D C 1.105 177.393 176.300 -0.019 0.000 1.143 318 D CA 0.352 54.356 54.000 0.005 0.000 0.871 318 D CB 0.868 41.673 40.800 0.007 0.000 1.190 318 D HN 0.551 nan 8.370 nan 0.000 0.459 319 D N 2.263 122.661 120.400 -0.002 0.000 2.221 319 D HA -0.147 4.488 4.640 -0.009 0.000 0.204 319 D C 1.513 177.801 176.300 -0.020 0.000 0.982 319 D CA 0.980 54.978 54.000 -0.004 0.000 0.857 319 D CB 0.131 40.934 40.800 0.005 0.000 0.934 319 D HN 0.395 nan 8.370 nan 0.000 0.475 320 K N 0.099 120.487 120.400 -0.020 0.000 2.209 320 K HA -0.033 4.282 4.320 -0.009 0.000 0.204 320 K C 0.497 177.072 176.600 -0.042 0.000 1.048 320 K CA 0.080 56.354 56.287 -0.021 0.000 0.940 320 K CB 0.159 32.654 32.500 -0.009 0.000 0.729 320 K HN -0.067 nan 8.250 nan 0.000 0.451 321 V N 2.561 122.424 119.914 -0.085 0.000 2.788 321 V HA -0.070 4.045 4.120 -0.009 0.000 0.307 321 V C 0.207 176.230 176.094 -0.118 0.000 1.069 321 V CA 0.395 62.605 62.300 -0.150 0.000 1.173 321 V CB 0.689 32.296 31.823 -0.360 0.000 0.925 321 V HN 0.308 nan 8.190 nan 0.000 0.492 322 K N 2.251 122.609 120.400 -0.069 0.000 2.395 322 K HA 0.596 4.911 4.320 -0.009 0.000 0.247 322 K C -0.288 176.347 176.600 0.058 0.000 0.973 322 K CA -0.584 55.700 56.287 -0.005 0.000 0.828 322 K CB 1.714 34.222 32.500 0.013 0.000 1.272 322 K HN 0.461 nan 8.250 nan 0.000 0.439 323 S N 0.369 116.124 115.700 0.092 0.000 2.737 323 S HA 0.232 4.697 4.470 -0.009 0.000 0.315 323 S C 0.992 175.675 174.600 0.137 0.000 1.236 323 S CA 1.473 59.761 58.200 0.147 0.000 1.093 323 S CB -1.225 62.047 63.200 0.119 0.000 0.832 323 S HN 1.112 nan 8.310 nan 0.000 0.507 324 G N 4.346 113.257 108.800 0.184 0.000 2.316 324 G HA2 -0.163 3.791 3.960 -0.009 0.000 0.203 324 G HA3 -0.163 3.791 3.960 -0.009 0.000 0.203 324 G C -0.223 174.781 174.900 0.173 0.000 0.999 324 G CA -0.053 45.135 45.100 0.147 0.000 0.649 324 G HN 0.678 nan 8.290 nan 0.000 0.489 325 D N 1.580 122.110 120.400 0.217 0.000 2.368 325 D HA 0.534 5.168 4.640 -0.009 0.000 0.240 325 D C 1.036 177.560 176.300 0.373 0.000 1.169 325 D CA 1.320 55.464 54.000 0.239 0.000 0.906 325 D CB 1.241 42.145 40.800 0.172 0.000 1.187 325 D HN 0.569 nan 8.370 nan 0.000 0.435 326 T N -2.396 112.329 114.554 0.285 0.000 2.916 326 T HA 0.760 5.105 4.350 -0.009 0.000 0.292 326 T C -0.157 174.689 174.700 0.244 0.000 1.064 326 T CA -0.972 61.265 62.100 0.230 0.000 1.011 326 T CB 1.530 70.470 68.868 0.120 0.000 1.152 326 T HN 0.498 nan 8.240 nan 0.000 0.510 327 M N 0.253 119.952 119.600 0.165 0.000 2.716 327 M HA 0.799 5.274 4.480 -0.009 0.000 0.278 327 M C -1.134 175.206 176.300 0.067 0.000 1.281 327 M CA -0.808 54.564 55.300 0.120 0.000 0.814 327 M CB 2.174 34.853 32.600 0.132 0.000 1.719 327 M HN 0.866 nan 8.290 nan 0.000 0.457 328 T N -0.580 113.990 114.554 0.026 0.000 2.906 328 T HA 0.822 5.166 4.350 -0.009 0.000 0.295 328 T C -1.307 173.414 174.700 0.035 0.000 1.061 328 T CA -0.686 61.437 62.100 0.038 0.000 1.000 328 T CB 1.902 70.779 68.868 0.015 0.000 1.103 328 T HN 0.694 nan 8.240 nan 0.000 0.486 329 V N 2.391 122.361 119.914 0.092 0.000 2.668 329 V HA 0.502 4.617 4.120 -0.009 0.000 0.304 329 V C -1.174 174.989 176.094 0.115 0.000 1.071 329 V CA -1.055 61.326 62.300 0.135 0.000 0.894 329 V CB 1.948 33.912 31.823 0.236 0.000 1.008 329 V HN 1.004 nan 8.190 nan 0.000 0.425 330 N N 4.452 123.189 118.700 0.060 0.000 2.424 330 N HA 0.662 5.397 4.740 -0.009 0.000 0.271 330 N C -0.331 175.105 175.510 -0.124 0.000 0.985 330 N CA -0.559 52.474 53.050 -0.028 0.000 0.921 330 N CB 1.668 40.100 38.487 -0.092 0.000 1.149 330 N HN 0.812 nan 8.380 nan 0.000 0.492 331 I N -2.323 118.191 120.570 -0.092 0.000 2.797 331 I HA 0.490 4.654 4.170 -0.009 0.000 0.310 331 I C 0.190 176.007 176.117 -0.499 0.000 0.990 331 I CA -0.937 60.212 61.300 -0.251 0.000 1.228 331 I CB 0.979 39.004 38.000 0.042 0.000 1.406 331 I HN 0.345 nan 8.210 nan 0.000 0.534 332 D N 2.923 122.778 120.400 -0.908 0.000 2.455 332 D HA -0.002 4.633 4.640 -0.009 0.000 0.241 332 D C 0.971 177.122 176.300 -0.249 0.000 1.138 332 D CA -0.086 53.568 54.000 -0.576 0.000 0.877 332 D CB 0.922 41.398 40.800 -0.541 0.000 1.187 332 D HN 0.450 nan 8.370 nan 0.000 0.451 333 K N 2.516 122.807 120.400 -0.182 0.000 2.242 333 K HA -0.206 4.108 4.320 -0.009 0.000 0.206 333 K C 0.530 177.095 176.600 -0.059 0.000 1.045 333 K CA 1.237 57.465 56.287 -0.098 0.000 0.930 333 K CB -0.327 32.120 32.500 -0.089 0.000 0.726 333 K HN 0.514 nan 8.250 nan 0.000 0.462 334 N N 0.436 119.098 118.700 -0.063 0.000 2.295 334 N HA -0.020 4.715 4.740 -0.009 0.000 0.221 334 N C -0.352 175.162 175.510 0.006 0.000 1.129 334 N CA 0.025 53.061 53.050 -0.024 0.000 0.836 334 N CB 0.788 39.260 38.487 -0.025 0.000 1.040 334 N HN 0.210 nan 8.380 nan 0.000 0.494 335 T N -2.819 111.738 114.554 0.006 0.000 2.906 335 T HA 0.734 5.079 4.350 -0.009 0.000 0.295 335 T C -0.450 174.278 174.700 0.046 0.000 1.075 335 T CA -0.871 61.255 62.100 0.044 0.000 1.005 335 T CB 1.611 70.511 68.868 0.053 0.000 1.136 335 T HN -0.143 nan 8.240 nan 0.000 0.498 336 V N -1.140 118.803 119.914 0.047 0.000 2.962 336 V HA 0.609 4.723 4.120 -0.009 0.000 0.313 336 V C -2.480 173.501 176.094 -0.188 0.000 1.099 336 V CA -2.696 59.562 62.300 -0.070 0.000 0.971 336 V CB 1.532 33.393 31.823 0.063 0.000 1.028 336 V HN 0.608 nan 8.190 nan 0.000 0.430 337 P HA -0.002 nan 4.420 nan 0.000 0.221 337 P C 0.417 177.636 177.300 -0.135 0.000 1.145 337 P CA 1.462 64.237 63.100 -0.543 0.000 0.795 337 P CB 0.261 31.260 31.700 -1.169 0.000 0.775 338 S N -0.924 114.734 115.700 -0.069 0.000 2.533 338 S HA 0.283 4.747 4.470 -0.009 0.000 0.271 338 S C -0.610 174.007 174.600 0.028 0.000 1.143 338 S CA -0.687 57.542 58.200 0.048 0.000 0.891 338 S CB 0.778 64.119 63.200 0.234 0.000 1.105 338 S HN -0.086 nan 8.310 nan 0.000 0.468 339 D N 3.488 123.747 120.400 -0.235 0.000 2.368 339 D HA 0.172 4.806 4.640 -0.009 0.000 0.218 339 D C 0.976 177.259 176.300 -0.029 0.000 1.112 339 D CA 0.032 53.989 54.000 -0.070 0.000 0.834 339 D CB 0.023 40.774 40.800 -0.082 0.000 0.953 339 D HN 0.452 nan 8.370 nan 0.000 0.505 340 L N -0.316 120.882 121.223 -0.041 0.000 2.993 340 L HA 0.202 4.537 4.340 -0.009 0.000 0.264 340 L C 0.876 177.734 176.870 -0.020 0.000 1.154 340 L CA 0.357 55.184 54.840 -0.023 0.000 0.972 340 L CB 0.759 42.791 42.059 -0.045 0.000 1.373 340 L HN 0.120 nan 8.230 nan 0.000 0.564 341 T N -5.487 109.069 114.554 0.004 0.000 2.550 341 T HA 0.414 4.759 4.350 -0.009 0.000 0.256 341 T C -0.219 174.413 174.700 -0.114 0.000 0.866 341 T CA -0.332 61.731 62.100 -0.062 0.000 1.163 341 T CB 2.344 71.157 68.868 -0.092 0.000 1.460 341 T HN -0.183 nan 8.240 nan 0.000 0.498 342 D N -0.558 119.608 120.400 -0.390 0.000 1.924 342 D HA 0.169 4.803 4.640 -0.009 0.000 0.371 342 D C 0.526 176.008 176.300 -1.364 0.000 1.086 342 D CA -0.047 53.483 54.000 -0.782 0.000 0.982 342 D CB 0.053 40.658 40.800 -0.324 0.000 1.872 342 D HN 0.469 nan 8.370 nan 0.000 0.543 343 S N 1.766 117.070 115.700 -0.660 0.000 4.051 343 S HA 0.187 4.652 4.470 -0.009 0.000 0.215 343 S C -0.602 173.796 174.600 -0.336 0.000 1.289 343 S CA -0.352 57.583 58.200 -0.441 0.000 0.907 343 S CB -1.402 61.669 63.200 -0.215 0.000 1.603 343 S HN 0.025 nan 8.310 nan 0.000 0.453 344 F N 1.456 121.396 119.950 -0.016 0.000 2.421 344 F HA 0.800 5.322 4.527 -0.008 0.000 0.337 344 F C 0.268 176.048 175.800 -0.033 0.000 1.105 344 F CA -2.346 55.629 58.000 -0.041 0.000 1.049 344 F CB 0.194 39.144 39.000 -0.083 0.000 1.139 344 F HN 0.264 nan 8.300 nan 0.000 0.479 345 A N 3.647 126.576 122.820 0.182 0.000 2.293 345 A HA 0.738 5.053 4.320 -0.009 0.000 0.302 345 A C -0.428 177.202 177.584 0.077 0.000 1.119 345 A CA -0.654 51.445 52.037 0.104 0.000 0.823 345 A CB 0.409 19.444 19.000 0.058 0.000 1.097 345 A HN 0.645 nan 8.150 nan 0.000 0.491 346 I N 2.660 123.248 120.570 0.030 0.000 2.385 346 I HA 0.305 4.470 4.170 -0.009 0.000 0.294 346 I C -1.944 174.199 176.117 0.042 0.000 0.988 346 I CA -2.511 58.788 61.300 -0.002 0.000 1.265 346 I CB 0.889 38.809 38.000 -0.132 0.000 1.388 346 I HN 0.462 nan 8.210 nan 0.000 0.480 347 P HA 0.048 nan 4.420 nan 0.000 0.264 347 P C -0.447 176.972 177.300 0.197 0.000 1.193 347 P CA -0.088 63.091 63.100 0.131 0.000 0.763 347 P CB 0.532 32.308 31.700 0.128 0.000 0.810 348 K N 2.897 123.376 120.400 0.131 0.000 2.319 348 K HA 0.272 4.586 4.320 -0.009 0.000 0.265 348 K C 0.464 177.136 176.600 0.120 0.000 1.000 348 K CA -0.377 55.995 56.287 0.142 0.000 0.943 348 K CB 0.416 32.960 32.500 0.073 0.000 0.950 348 K HN 0.461 nan 8.250 nan 0.000 0.485 349 I N 3.531 124.153 120.570 0.087 0.000 2.297 349 I HA 0.135 4.299 4.170 -0.009 0.000 0.291 349 I C 0.142 176.202 176.117 -0.094 0.000 1.033 349 I CA -0.225 61.047 61.300 -0.047 0.000 1.253 349 I CB 0.523 38.428 38.000 -0.159 0.000 1.396 349 I HN 0.391 nan 8.210 nan 0.000 0.476 350 K N 5.022 125.375 120.400 -0.079 0.000 2.352 350 K HA 0.513 4.827 4.320 -0.009 0.000 0.240 350 K C -1.110 175.433 176.600 -0.095 0.000 1.017 350 K CA -0.959 55.279 56.287 -0.083 0.000 0.851 350 K CB 1.955 34.444 32.500 -0.019 0.000 1.261 350 K HN 0.541 nan 8.250 nan 0.000 0.451 351 D N -1.178 119.185 120.400 -0.062 0.000 2.490 351 D HA 0.074 4.709 4.640 -0.009 0.000 0.232 351 D C 0.542 176.838 176.300 -0.007 0.000 1.053 351 D CA -0.501 53.473 54.000 -0.044 0.000 0.914 351 D CB 0.660 41.440 40.800 -0.034 0.000 1.431 351 D HN 0.618 nan 8.370 nan 0.000 0.483 352 N N 0.175 118.866 118.700 -0.014 0.000 2.484 352 N HA -0.261 4.473 4.740 -0.009 0.000 0.193 352 N C 1.631 177.150 175.510 0.015 0.000 1.033 352 N CA 2.123 55.171 53.050 -0.003 0.000 0.906 352 N CB -0.658 37.822 38.487 -0.012 0.000 0.947 352 N HN 0.534 nan 8.380 nan 0.000 0.448 353 S N -2.022 113.694 115.700 0.028 0.000 2.436 353 S HA 0.329 4.794 4.470 -0.009 0.000 0.228 353 S C 1.971 176.612 174.600 0.069 0.000 1.014 353 S CA 1.496 59.729 58.200 0.055 0.000 0.950 353 S CB -0.227 63.022 63.200 0.083 0.000 0.784 353 S HN 1.737 nan 8.310 nan 0.000 0.504 354 G N 0.373 109.211 108.800 0.064 0.000 2.254 354 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.225 354 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.225 354 G C -0.191 174.762 174.900 0.088 0.000 1.003 354 G CA 0.053 45.191 45.100 0.064 0.000 0.622 354 G HN 0.595 nan 8.290 nan 0.000 0.507 355 E N 0.546 120.831 120.200 0.142 0.000 2.392 355 E HA 0.421 4.766 4.350 -0.009 0.000 0.264 355 E C 0.322 177.000 176.600 0.130 0.000 1.024 355 E CA -0.111 56.411 56.400 0.203 0.000 0.903 355 E CB 0.980 30.916 29.700 0.393 0.000 0.963 355 E HN 0.422 nan 8.360 nan 0.000 0.432 356 I N 4.181 124.819 120.570 0.114 0.000 2.352 356 I HA 0.037 4.201 4.170 -0.009 0.000 0.290 356 I C 1.141 177.256 176.117 -0.003 0.000 1.036 356 I CA -0.017 61.305 61.300 0.036 0.000 1.336 356 I CB 0.691 38.726 38.000 0.059 0.000 1.407 356 I HN 0.559 nan 8.210 nan 0.000 0.497 357 I N 5.237 125.682 120.570 -0.209 0.000 2.585 357 I HA 0.162 4.327 4.170 -0.009 0.000 0.254 357 I C 0.914 177.022 176.117 -0.016 0.000 1.129 357 I CA 0.483 61.574 61.300 -0.349 0.000 1.455 357 I CB 0.112 37.711 38.000 -0.669 0.000 1.111 357 I HN 0.677 nan 8.210 nan 0.000 0.433 358 A N 0.282 123.077 122.820 -0.041 0.000 2.582 358 A HA 0.564 4.879 4.320 -0.009 0.000 0.297 358 A C -0.318 177.329 177.584 0.106 0.000 1.059 358 A CA -0.473 51.542 52.037 -0.037 0.000 0.705 358 A CB 0.763 19.553 19.000 -0.349 0.000 1.279 358 A HN 0.105 nan 8.150 nan 0.000 0.404 359 T N -0.758 113.848 114.554 0.086 0.000 2.950 359 T HA 0.912 5.257 4.350 -0.009 0.000 0.288 359 T C 0.163 174.789 174.700 -0.124 0.000 1.035 359 T CA -0.260 61.866 62.100 0.044 0.000 1.028 359 T CB 1.952 70.826 68.868 0.010 0.000 1.109 359 T HN 2.094 nan 8.240 nan 0.000 0.514 360 G N 0.488 109.079 108.800 -0.349 0.000 2.706 360 G HA2 0.618 4.573 3.960 -0.009 0.000 0.297 360 G HA3 0.618 4.573 3.960 -0.009 0.000 0.297 360 G C -0.527 174.183 174.900 -0.317 0.000 1.403 360 G CA -0.581 44.155 45.100 -0.607 0.000 0.954 360 G HN 1.062 nan 8.290 nan 0.000 0.500 361 T N -1.758 112.673 114.554 -0.204 0.000 2.952 361 T HA 0.715 5.059 4.350 -0.009 0.000 0.286 361 T C -1.047 173.666 174.700 0.022 0.000 1.024 361 T CA -0.825 61.243 62.100 -0.053 0.000 1.029 361 T CB 2.056 70.907 68.868 -0.029 0.000 1.094 361 T HN 0.797 nan 8.240 nan 0.000 0.515 362 Y N 0.345 120.630 120.300 -0.026 0.000 2.373 362 Y HA 0.518 5.062 4.550 -0.009 0.000 0.336 362 Y C -1.377 174.547 175.900 0.041 0.000 0.979 362 Y CA -0.972 57.128 58.100 -0.000 0.000 1.080 362 Y CB 1.892 40.364 38.460 0.021 0.000 1.190 362 Y HN 0.810 nan 8.280 nan 0.000 0.446 363 D N 4.106 124.087 120.400 -0.698 0.000 2.359 363 D HA 0.154 4.789 4.640 -0.009 0.000 0.230 363 D C 0.424 176.150 176.300 -0.957 0.000 1.118 363 D CA -0.026 53.624 54.000 -0.583 0.000 0.844 363 D CB 0.946 41.562 40.800 -0.308 0.000 1.059 363 D HN 0.733 nan 8.370 nan 0.000 0.493 364 N N 1.509 119.851 118.700 -0.597 0.000 2.459 364 N HA -0.133 4.602 4.740 -0.009 0.000 0.181 364 N C 1.480 176.921 175.510 -0.115 0.000 1.046 364 N CA 1.474 54.366 53.050 -0.264 0.000 0.904 364 N CB 0.297 38.916 38.487 0.221 0.000 0.964 364 N HN 0.482 nan 8.380 nan 0.000 0.444 365 T N -2.076 112.403 114.554 -0.125 0.000 2.904 365 T HA -0.100 4.244 4.350 -0.009 0.000 0.267 365 T C 1.234 175.881 174.700 -0.088 0.000 1.059 365 T CA 1.370 63.426 62.100 -0.073 0.000 1.137 365 T CB -0.432 68.400 68.868 -0.061 0.000 0.879 365 T HN 0.394 nan 8.240 nan 0.000 0.467 366 N N -0.286 118.331 118.700 -0.138 0.000 2.205 366 N HA 0.194 4.929 4.740 -0.009 0.000 0.201 366 N C -0.105 175.332 175.510 -0.122 0.000 1.128 366 N CA -0.350 52.631 53.050 -0.116 0.000 0.867 366 N CB 0.032 38.453 38.487 -0.109 0.000 0.996 366 N HN 0.079 nan 8.380 nan 0.000 0.503 367 K N -0.112 120.183 120.400 -0.174 0.000 3.150 367 K HA -0.232 4.082 4.320 -0.009 0.000 0.267 367 K C -0.973 175.619 176.600 -0.013 0.000 1.028 367 K CA 0.594 56.862 56.287 -0.031 0.000 0.753 367 K CB -1.925 30.602 32.500 0.047 0.000 1.288 367 K HN 0.713 nan 8.250 nan 0.000 0.473 368 Q N 0.053 119.739 119.800 -0.189 0.000 2.365 368 Q HA 0.629 4.964 4.340 -0.009 0.000 0.269 368 Q C -0.677 175.312 176.000 -0.019 0.000 1.061 368 Q CA -0.939 54.828 55.803 -0.060 0.000 0.816 368 Q CB 1.372 30.060 28.738 -0.082 0.000 1.325 368 Q HN 0.324 nan 8.270 nan 0.000 0.446 369 I N 1.774 122.401 120.570 0.096 0.000 2.437 369 I HA 0.383 4.547 4.170 -0.009 0.000 0.298 369 I C -0.500 175.626 176.117 0.015 0.000 0.984 369 I CA -0.533 60.817 61.300 0.083 0.000 1.214 369 I CB 2.201 40.277 38.000 0.126 0.000 1.365 369 I HN 0.540 nan 8.210 nan 0.000 0.469 370 T N 4.772 119.281 114.554 -0.075 0.000 2.930 370 T HA 0.396 4.740 4.350 -0.009 0.000 0.313 370 T C -0.860 173.762 174.700 -0.129 0.000 1.019 370 T CA -0.429 61.643 62.100 -0.047 0.000 1.004 370 T CB 0.228 69.076 68.868 -0.034 0.000 0.987 370 T HN 0.150 nan 8.240 nan 0.000 0.456 371 Y N 1.961 122.204 120.300 -0.096 0.000 2.308 371 Y HA 0.452 4.997 4.550 -0.009 0.000 0.329 371 Y C 1.142 176.899 175.900 -0.238 0.000 1.111 371 Y CA -0.326 57.659 58.100 -0.192 0.000 1.179 371 Y CB 1.228 39.511 38.460 -0.295 0.000 1.201 371 Y HN 0.443 nan 8.280 nan 0.000 0.483 372 T N 4.861 119.372 114.554 -0.071 0.000 2.809 372 T HA 0.412 4.756 4.350 -0.009 0.000 0.284 372 T C -0.601 174.072 174.700 -0.046 0.000 0.992 372 T CA -0.778 61.313 62.100 -0.015 0.000 0.957 372 T CB 0.227 69.119 68.868 0.039 0.000 0.942 372 T HN 0.198 nan 8.240 nan 0.000 0.439 373 F N 2.287 122.316 119.950 0.130 0.000 2.444 373 F HA 0.409 4.931 4.527 -0.009 0.000 0.331 373 F C 1.797 177.671 175.800 0.122 0.000 1.167 373 F CA -0.438 57.640 58.000 0.130 0.000 1.262 373 F CB 0.579 39.659 39.000 0.134 0.000 1.196 373 F HN 0.596 nan 8.300 nan 0.000 0.583 374 T N -2.707 112.050 114.554 0.337 0.000 2.893 374 T HA 0.244 4.588 4.350 -0.009 0.000 0.281 374 T C 0.724 175.577 174.700 0.255 0.000 1.027 374 T CA -0.522 61.726 62.100 0.248 0.000 0.953 374 T CB 0.598 69.596 68.868 0.217 0.000 1.434 374 T HN 0.418 nan 8.240 nan 0.000 0.597 375 D N -0.647 119.874 120.400 0.201 0.000 2.158 375 D HA -0.081 4.554 4.640 -0.009 0.000 0.197 375 D C 1.531 177.942 176.300 0.185 0.000 0.995 375 D CA 1.386 55.476 54.000 0.150 0.000 0.846 375 D CB -0.689 40.173 40.800 0.104 0.000 0.941 375 D HN 0.594 nan 8.370 nan 0.000 0.456 376 Y N 1.337 121.718 120.300 0.136 0.000 2.073 376 Y HA -0.352 4.192 4.550 -0.009 0.000 0.270 376 Y C 2.164 178.172 175.900 0.180 0.000 1.226 376 Y CA 2.159 60.375 58.100 0.194 0.000 1.117 376 Y CB -0.552 38.057 38.460 0.247 0.000 0.939 376 Y HN 0.037 nan 8.280 nan 0.000 0.504 377 V N -2.816 117.345 119.914 0.412 0.000 3.241 377 V HA -0.125 3.990 4.120 -0.009 0.000 0.269 377 V C 1.330 177.469 176.094 0.075 0.000 1.151 377 V CA 1.957 64.396 62.300 0.231 0.000 1.158 377 V CB -0.428 31.445 31.823 0.083 0.000 0.764 377 V HN 0.357 nan 8.190 nan 0.000 0.508 378 D N 0.282 120.708 120.400 0.043 0.000 2.355 378 D HA 0.038 4.673 4.640 -0.009 0.000 0.206 378 D C 1.923 178.166 176.300 -0.094 0.000 1.010 378 D CA 0.732 54.722 54.000 -0.016 0.000 0.875 378 D CB 0.502 41.300 40.800 -0.003 0.000 0.966 378 D HN 0.533 nan 8.370 nan 0.000 0.512 379 K N -0.651 119.636 120.400 -0.188 0.000 2.202 379 K HA 0.022 4.337 4.320 -0.009 0.000 0.201 379 K C 0.089 176.360 176.600 -0.548 0.000 1.051 379 K CA 0.254 56.296 56.287 -0.408 0.000 0.977 379 K CB 0.507 32.645 32.500 -0.603 0.000 0.792 379 K HN -0.020 nan 8.250 nan 0.000 0.469 380 Y N -0.572 119.583 120.300 -0.242 0.000 2.453 380 Y HA 0.299 4.844 4.550 -0.009 0.000 0.326 380 Y C 0.029 175.883 175.900 -0.077 0.000 1.186 380 Y CA -1.293 56.685 58.100 -0.202 0.000 1.200 380 Y CB 1.522 39.767 38.460 -0.358 0.000 1.247 380 Y HN -0.077 nan 8.280 nan 0.000 0.482 381 c N 1.449 120.145 118.600 0.160 0.000 2.848 381 c HA 0.293 4.858 4.570 -0.009 0.000 0.317 381 c C -0.244 173.898 174.090 0.086 0.000 1.260 381 c CA -1.147 55.236 56.329 0.089 0.000 1.656 381 c CB 1.201 43.741 42.510 0.049 0.000 2.174 381 c HN 1.067 nan 8.230 nan 0.000 0.479 382 N N 0.666 119.400 118.700 0.057 0.000 2.708 382 N HA -0.176 4.559 4.740 -0.009 0.000 0.249 382 N C -0.241 175.297 175.510 0.047 0.000 1.097 382 N CA 0.717 53.793 53.050 0.042 0.000 0.710 382 N CB -1.365 37.140 38.487 0.030 0.000 1.032 382 N HN 0.703 nan 8.380 nan 0.000 0.551 383 I N 0.280 120.896 120.570 0.077 0.000 2.932 383 I HA -0.126 4.039 4.170 -0.009 0.000 0.295 383 I C 0.886 177.016 176.117 0.021 0.000 1.227 383 I CA 1.064 62.419 61.300 0.093 0.000 1.429 383 I CB 0.289 38.392 38.000 0.173 0.000 1.339 383 I HN 0.018 nan 8.210 nan 0.000 0.589 384 K N 4.422 124.797 120.400 -0.042 0.000 2.551 384 K HA 0.846 5.161 4.320 -0.009 0.000 0.269 384 K C -1.438 174.991 176.600 -0.286 0.000 0.949 384 K CA -0.852 55.337 56.287 -0.163 0.000 0.849 384 K CB 2.430 34.859 32.500 -0.118 0.000 1.411 384 K HN 0.654 nan 8.250 nan 0.000 0.432 385 A N 1.145 123.622 122.820 -0.571 0.000 2.594 385 A HA 0.622 4.936 4.320 -0.009 0.000 0.291 385 A C -1.944 175.304 177.584 -0.562 0.000 1.105 385 A CA -0.591 51.099 52.037 -0.579 0.000 0.694 385 A CB 1.735 20.326 19.000 -0.682 0.000 1.291 385 A HN 0.748 nan 8.150 nan 0.000 0.410 386 H N 0.676 119.511 119.070 -0.392 0.000 2.771 386 H HA 0.690 5.241 4.556 -0.009 0.000 0.361 386 H C -2.079 173.147 175.328 -0.170 0.000 1.108 386 H CA -0.461 55.433 56.048 -0.256 0.000 1.201 386 H CB 1.355 31.008 29.762 -0.182 0.000 1.681 386 H HN 0.570 nan 8.280 nan 0.000 0.534 387 L N 4.044 124.811 121.223 -0.760 0.000 2.365 387 L HA 0.417 4.751 4.340 -0.009 0.000 0.273 387 L C -0.220 176.329 176.870 -0.536 0.000 1.000 387 L CA -0.756 53.819 54.840 -0.442 0.000 0.819 387 L CB 2.312 44.218 42.059 -0.256 0.000 1.284 387 L HN 0.441 nan 8.230 nan 0.000 0.418 388 K N 4.385 124.673 120.400 -0.186 0.000 2.527 388 K HA 0.517 4.831 4.320 -0.009 0.000 0.240 388 K C -1.493 175.083 176.600 -0.039 0.000 0.989 388 K CA -0.426 55.809 56.287 -0.086 0.000 0.985 388 K CB 0.742 33.271 32.500 0.049 0.000 1.221 388 K HN 0.573 nan 8.250 nan 0.000 0.458 389 L N 3.145 124.343 121.223 -0.042 0.000 2.264 389 L HA 0.294 4.629 4.340 -0.009 0.000 0.289 389 L C 0.410 177.298 176.870 0.029 0.000 1.044 389 L CA -0.629 54.239 54.840 0.046 0.000 0.807 389 L CB 1.671 43.822 42.059 0.152 0.000 1.192 389 L HN 0.532 nan 8.230 nan 0.000 0.425 390 T N 2.049 116.619 114.554 0.027 0.000 2.909 390 T HA 0.570 4.914 4.350 -0.009 0.000 0.286 390 T C -0.181 174.514 174.700 -0.008 0.000 1.002 390 T CA -0.344 61.746 62.100 -0.016 0.000 1.074 390 T CB 0.931 69.823 68.868 0.041 0.000 0.984 390 T HN 0.802 nan 8.240 nan 0.000 0.495 391 S N 2.772 118.397 115.700 -0.125 0.000 2.596 391 S HA 0.764 5.229 4.470 -0.009 0.000 0.270 391 S C -1.980 172.480 174.600 -0.234 0.000 1.155 391 S CA -0.845 57.334 58.200 -0.035 0.000 0.827 391 S CB 1.100 64.339 63.200 0.065 0.000 1.130 391 S HN 0.599 nan 8.310 nan 0.000 0.467 392 Y N -0.099 120.201 120.300 0.000 0.000 2.605 392 Y HA 0.568 5.113 4.550 -0.008 0.000 0.343 392 Y C 0.177 176.092 175.900 0.025 0.000 1.036 392 Y CA -1.571 56.536 58.100 0.011 0.000 1.065 392 Y CB 0.813 39.294 38.460 0.034 0.000 1.288 392 Y HN 0.590 nan 8.280 nan 0.000 0.481 393 I N 2.048 122.725 120.570 0.177 0.000 2.598 393 I HA -0.043 4.121 4.170 -0.009 0.000 0.284 393 I C 0.237 176.451 176.117 0.163 0.000 1.140 393 I CA 0.088 61.459 61.300 0.119 0.000 1.420 393 I CB 0.163 38.204 38.000 0.068 0.000 1.387 393 I HN 0.619 nan 8.210 nan 0.000 0.553 394 D N 7.163 127.639 120.400 0.127 0.000 2.416 394 D HA 0.029 4.663 4.640 -0.009 0.000 0.240 394 D C 1.155 177.536 176.300 0.135 0.000 1.250 394 D CA -0.013 54.069 54.000 0.138 0.000 0.967 394 D CB 0.484 41.338 40.800 0.091 0.000 1.059 394 D HN 0.384 nan 8.370 nan 0.000 0.512 395 K N 1.013 121.544 120.400 0.218 0.000 2.228 395 K HA -0.213 4.101 4.320 -0.009 0.000 0.205 395 K C 2.022 178.678 176.600 0.093 0.000 1.045 395 K CA 1.515 57.943 56.287 0.235 0.000 0.931 395 K CB -0.025 32.663 32.500 0.313 0.000 0.727 395 K HN 0.459 nan 8.250 nan 0.000 0.458 396 S N 0.972 116.583 115.700 -0.149 0.000 2.400 396 S HA -0.123 4.341 4.470 -0.009 0.000 0.232 396 S C 1.692 176.131 174.600 -0.269 0.000 1.025 396 S CA 0.941 58.737 58.200 -0.673 0.000 0.993 396 S CB -0.010 62.643 63.200 -0.911 0.000 0.808 396 S HN 0.149 nan 8.310 nan 0.000 0.478 397 K N 0.576 120.907 120.400 -0.115 0.000 2.323 397 K HA 0.302 4.617 4.320 -0.009 0.000 0.197 397 K C -0.076 176.521 176.600 -0.005 0.000 1.043 397 K CA 0.318 56.571 56.287 -0.056 0.000 0.997 397 K CB 0.520 33.001 32.500 -0.032 0.000 0.807 397 K HN 0.352 nan 8.250 nan 0.000 0.497 398 V N 3.934 123.875 119.914 0.044 0.000 2.380 398 V HA 0.135 4.250 4.120 -0.009 0.000 0.268 398 V C -2.100 174.107 176.094 0.188 0.000 1.008 398 V CA -0.906 61.456 62.300 0.103 0.000 0.823 398 V CB 1.783 33.670 31.823 0.108 0.000 1.053 398 V HN -0.016 nan 8.190 nan 0.000 0.446 399 P HA 0.113 nan 4.420 nan 0.000 0.257 399 P C 0.082 177.450 177.300 0.113 0.000 1.241 399 P CA 0.107 63.259 63.100 0.086 0.000 0.816 399 P CB 0.564 32.292 31.700 0.047 0.000 1.150 400 N N 0.767 119.582 118.700 0.191 0.000 2.399 400 N HA 0.199 4.934 4.740 -0.009 0.000 0.295 400 N C -0.193 175.483 175.510 0.277 0.000 1.048 400 N CA -0.698 52.465 53.050 0.189 0.000 0.886 400 N CB 0.624 39.173 38.487 0.103 0.000 1.185 400 N HN -0.133 nan 8.380 nan 0.000 0.487 401 N N 1.324 120.200 118.700 0.294 0.000 2.395 401 N HA -0.068 4.666 4.740 -0.009 0.000 0.246 401 N C -0.624 174.933 175.510 0.079 0.000 1.246 401 N CA 0.584 53.771 53.050 0.229 0.000 0.879 401 N CB 0.060 38.669 38.487 0.204 0.000 1.098 401 N HN 0.638 nan 8.380 nan 0.000 0.444 402 N N 0.478 119.177 118.700 -0.002 0.000 2.681 402 N HA -0.179 4.555 4.740 -0.009 0.000 0.259 402 N C -1.272 174.230 175.510 -0.012 0.000 1.066 402 N CA 0.485 53.525 53.050 -0.018 0.000 0.717 402 N CB -0.964 37.527 38.487 0.006 0.000 0.885 402 N HN 0.482 nan 8.380 nan 0.000 0.547 403 T N 1.373 115.907 114.554 -0.033 0.000 2.853 403 T HA 0.222 4.566 4.350 -0.009 0.000 0.317 403 T C 0.165 174.844 174.700 -0.034 0.000 1.059 403 T CA -0.587 61.502 62.100 -0.017 0.000 0.954 403 T CB 0.952 69.821 68.868 0.002 0.000 0.994 403 T HN 0.053 nan 8.240 nan 0.000 0.479 404 K N 3.041 123.426 120.400 -0.025 0.000 2.382 404 K HA 0.515 4.829 4.320 -0.009 0.000 0.275 404 K C -0.255 176.328 176.600 -0.027 0.000 1.009 404 K CA 0.074 56.345 56.287 -0.027 0.000 0.970 404 K CB 0.308 32.797 32.500 -0.020 0.000 0.934 404 K HN 0.478 nan 8.250 nan 0.000 0.479 405 L N 0.817 122.022 121.223 -0.030 0.000 2.469 405 L HA 0.353 4.688 4.340 -0.009 0.000 0.256 405 L C -1.105 175.748 176.870 -0.028 0.000 1.006 405 L CA -1.055 53.766 54.840 -0.030 0.000 0.832 405 L CB 2.334 44.372 42.059 -0.034 0.000 1.421 405 L HN 0.522 nan 8.230 nan 0.000 0.410 406 D N 1.695 122.076 120.400 -0.032 0.000 2.462 406 D HA 0.383 5.017 4.640 -0.009 0.000 0.249 406 D C -0.534 175.738 176.300 -0.047 0.000 1.117 406 D CA -0.341 53.641 54.000 -0.031 0.000 0.900 406 D CB 1.196 41.977 40.800 -0.031 0.000 1.039 406 D HN 0.291 nan 8.370 nan 0.000 0.516 407 V N 1.101 120.994 119.914 -0.034 0.000 2.881 407 V HA 0.541 4.655 4.120 -0.009 0.000 0.303 407 V C 0.073 176.105 176.094 -0.105 0.000 1.070 407 V CA -0.392 61.866 62.300 -0.070 0.000 1.074 407 V CB 1.363 33.209 31.823 0.039 0.000 1.012 407 V HN 0.540 nan 8.190 nan 0.000 0.482 408 E N 2.097 122.121 120.200 -0.294 0.000 2.281 408 E HA 0.449 4.794 4.350 -0.009 0.000 0.266 408 E C -2.014 174.242 176.600 -0.572 0.000 0.893 408 E CA -0.641 55.594 56.400 -0.275 0.000 0.798 408 E CB 1.649 31.240 29.700 -0.181 0.000 1.245 408 E HN 0.801 nan 8.360 nan 0.000 0.410 409 Y N 2.454 122.563 120.300 -0.319 0.000 2.387 409 Y HA 0.490 5.034 4.550 -0.009 0.000 0.330 409 Y C 0.198 175.866 175.900 -0.387 0.000 1.133 409 Y CA -0.553 57.187 58.100 -0.601 0.000 1.152 409 Y CB 1.764 39.398 38.460 -1.378 0.000 1.215 409 Y HN 0.323 nan 8.280 nan 0.000 0.466 410 K N 0.687 120.985 120.400 -0.170 0.000 2.543 410 K HA 0.520 4.835 4.320 -0.009 0.000 0.255 410 K C -1.699 174.981 176.600 0.133 0.000 0.934 410 K CA -0.533 55.767 56.287 0.022 0.000 0.810 410 K CB 1.700 34.176 32.500 -0.040 0.000 1.315 410 K HN 0.656 nan 8.250 nan 0.000 0.433 411 T N 2.654 117.295 114.554 0.145 0.000 2.892 411 T HA 0.567 4.911 4.350 -0.009 0.000 0.311 411 T C -0.076 174.590 174.700 -0.058 0.000 1.033 411 T CA 0.531 62.657 62.100 0.044 0.000 0.991 411 T CB 1.205 70.081 68.868 0.014 0.000 0.981 411 T HN 0.945 nan 8.240 nan 0.000 0.457 412 A N 3.504 126.273 122.820 -0.086 0.000 5.090 412 A HA -0.189 4.126 4.320 -0.009 0.000 0.306 412 A C 0.996 178.522 177.584 -0.098 0.000 1.990 412 A CA 1.289 53.261 52.037 -0.109 0.000 0.714 412 A CB -1.643 17.269 19.000 -0.147 0.000 1.281 412 A HN 0.710 nan 8.150 nan 0.000 0.362 413 L N 0.345 121.501 121.223 -0.112 0.000 2.693 413 L HA 0.283 4.617 4.340 -0.009 0.000 0.235 413 L C 0.286 177.129 176.870 -0.045 0.000 1.127 413 L CA 0.622 55.401 54.840 -0.102 0.000 0.914 413 L CB 0.436 42.398 42.059 -0.162 0.000 1.193 413 L HN 0.411 nan 8.230 nan 0.000 0.502 414 S N 0.517 116.206 115.700 -0.017 0.000 2.433 414 S HA 0.528 4.992 4.470 -0.009 0.000 0.310 414 S C 0.115 174.742 174.600 0.046 0.000 1.097 414 S CA -0.636 57.575 58.200 0.019 0.000 1.103 414 S CB 1.753 64.975 63.200 0.038 0.000 0.992 414 S HN 0.299 nan 8.310 nan 0.000 0.469 415 S N 1.776 117.497 115.700 0.035 0.000 2.638 415 S HA 0.881 5.346 4.470 -0.009 0.000 0.302 415 S C -0.750 173.881 174.600 0.052 0.000 1.096 415 S CA -0.853 57.368 58.200 0.035 0.000 0.953 415 S CB 1.738 64.931 63.200 -0.011 0.000 1.107 415 S HN 0.630 nan 8.310 nan 0.000 0.503 416 V N 1.045 120.993 119.914 0.057 0.000 3.012 416 V HA 0.665 4.780 4.120 -0.009 0.000 0.307 416 V C -1.915 174.211 176.094 0.054 0.000 1.166 416 V CA -0.638 61.703 62.300 0.068 0.000 0.974 416 V CB 2.318 34.211 31.823 0.118 0.000 1.040 416 V HN 1.091 nan 8.190 nan 0.000 0.428 417 N N 3.450 122.175 118.700 0.042 0.000 2.453 417 N HA 0.790 5.525 4.740 -0.009 0.000 0.290 417 N C -1.428 174.104 175.510 0.037 0.000 1.250 417 N CA -0.848 52.221 53.050 0.033 0.000 0.815 417 N CB 2.011 40.502 38.487 0.006 0.000 1.381 417 N HN 0.774 nan 8.380 nan 0.000 0.510 418 K N -0.787 119.632 120.400 0.032 0.000 2.575 418 K HA 0.497 4.812 4.320 -0.009 0.000 0.279 418 K C -1.717 174.888 176.600 0.009 0.000 0.969 418 K CA -0.505 55.795 56.287 0.022 0.000 0.868 418 K CB 1.509 34.025 32.500 0.028 0.000 1.457 418 K HN 0.494 nan 8.250 nan 0.000 0.426 419 T N 3.411 117.965 114.554 -0.000 0.000 2.770 419 T HA 0.557 4.902 4.350 -0.009 0.000 0.283 419 T C -0.527 174.164 174.700 -0.015 0.000 0.988 419 T CA -0.610 61.485 62.100 -0.009 0.000 0.957 419 T CB 0.070 68.932 68.868 -0.010 0.000 0.930 419 T HN 0.494 nan 8.240 nan 0.000 0.443 420 I N -0.325 120.232 120.570 -0.022 0.000 2.969 420 I HA 0.769 4.934 4.170 -0.009 0.000 0.307 420 I C -0.914 175.176 176.117 -0.045 0.000 1.149 420 I CA -0.848 60.431 61.300 -0.034 0.000 1.008 420 I CB 2.673 40.649 38.000 -0.040 0.000 1.232 420 I HN 0.301 nan 8.210 nan 0.000 0.435 421 T N 3.649 118.169 114.554 -0.057 0.000 2.792 421 T HA 0.487 4.831 4.350 -0.009 0.000 0.280 421 T C -0.303 174.330 174.700 -0.112 0.000 0.990 421 T CA -0.397 61.662 62.100 -0.069 0.000 0.960 421 T CB 1.713 70.549 68.868 -0.053 0.000 0.939 421 T HN 0.419 nan 8.240 nan 0.000 0.439 422 V N 3.844 123.668 119.914 -0.149 0.000 2.583 422 V HA 0.391 4.505 4.120 -0.009 0.000 0.287 422 V C 0.383 176.278 176.094 -0.332 0.000 1.051 422 V CA -0.329 61.807 62.300 -0.273 0.000 1.010 422 V CB 1.208 32.840 31.823 -0.319 0.000 0.988 422 V HN 0.860 nan 8.190 nan 0.000 0.478 423 E N 3.834 123.790 120.200 -0.407 0.000 2.272 423 E HA 0.503 4.847 4.350 -0.009 0.000 0.269 423 E C -1.841 174.516 176.600 -0.405 0.000 0.877 423 E CA -0.587 55.633 56.400 -0.299 0.000 0.755 423 E CB 1.807 31.433 29.700 -0.123 0.000 1.192 423 E HN 0.609 nan 8.360 nan 0.000 0.422 424 Y N 1.048 121.334 120.300 -0.023 0.000 2.602 424 Y HA 0.188 4.733 4.550 -0.009 0.000 0.330 424 Y C 0.536 176.580 175.900 0.240 0.000 1.114 424 Y CA -1.063 57.046 58.100 0.015 0.000 1.182 424 Y CB 1.590 40.047 38.460 -0.005 0.000 1.305 424 Y HN 0.515 nan 8.280 nan 0.000 0.502 425 Q N 1.597 121.848 119.800 0.751 0.000 2.417 425 Q HA 0.304 4.638 4.340 -0.009 0.000 0.241 425 Q C -1.143 175.004 176.000 0.245 0.000 1.008 425 Q CA -0.645 55.383 55.803 0.374 0.000 0.901 425 Q CB 0.923 29.820 28.738 0.265 0.000 1.259 425 Q HN 0.358 nan 8.270 nan 0.000 0.489 426 K N 1.304 121.822 120.400 0.196 0.000 2.185 426 K HA 0.542 4.856 4.320 -0.009 0.000 0.240 426 K C -2.363 174.330 176.600 0.155 0.000 0.983 426 K CA -2.160 54.214 56.287 0.144 0.000 0.873 426 K CB 1.184 33.758 32.500 0.123 0.000 1.118 426 K HN 0.605 nan 8.250 nan 0.000 0.441 427 P HA 0.175 nan 4.420 nan 0.000 0.282 427 P C -0.760 176.648 177.300 0.180 0.000 1.249 427 P CA -0.479 62.658 63.100 0.062 0.000 0.806 427 P CB 0.615 32.304 31.700 -0.019 0.000 0.984 428 N N 1.828 120.709 118.700 0.302 0.000 2.499 428 N HA 0.182 4.917 4.740 -0.009 0.000 0.281 428 N C 0.283 175.882 175.510 0.149 0.000 1.098 428 N CA -0.068 53.119 53.050 0.229 0.000 0.979 428 N CB 1.115 39.751 38.487 0.249 0.000 1.121 428 N HN 0.538 nan 8.380 nan 0.000 0.466 429 E N 0.058 120.331 120.200 0.122 0.000 2.433 429 E HA 0.516 4.860 4.350 -0.009 0.000 0.273 429 E C -1.279 175.377 176.600 0.093 0.000 0.950 429 E CA -1.067 55.407 56.400 0.123 0.000 0.796 429 E CB 2.357 32.164 29.700 0.177 0.000 1.330 429 E HN 0.476 nan 8.360 nan 0.000 0.455 430 N N -0.164 118.589 118.700 0.088 0.000 2.839 430 N HA 0.293 5.027 4.740 -0.009 0.000 0.258 430 N C 0.078 175.612 175.510 0.040 0.000 1.150 430 N CA 0.510 53.592 53.050 0.054 0.000 0.957 430 N CB 1.189 39.705 38.487 0.048 0.000 1.560 430 N HN 0.963 nan 8.380 nan 0.000 0.588 431 R N 0.245 120.743 120.500 -0.003 0.000 3.793 431 R HA -0.303 4.032 4.340 -0.009 0.000 0.464 431 R C 1.508 177.766 176.300 -0.071 0.000 0.241 431 R CA 2.690 58.757 56.100 -0.055 0.000 1.464 431 R CB -3.030 27.260 30.300 -0.016 0.000 0.954 431 R HN 0.909 nan 8.270 nan 0.000 0.583 432 T N -1.549 112.996 114.554 -0.015 0.000 3.067 432 T HA 0.580 4.924 4.350 -0.009 0.000 0.261 432 T C 1.214 176.016 174.700 0.169 0.000 1.110 432 T CA 1.105 63.254 62.100 0.081 0.000 1.113 432 T CB -0.185 68.726 68.868 0.070 0.000 0.917 432 T HN 2.096 nan 8.240 nan 0.000 0.499 433 A N 2.627 125.508 122.820 0.102 0.000 2.450 433 A HA 0.555 4.870 4.320 -0.009 0.000 0.255 433 A C 0.229 177.878 177.584 0.109 0.000 1.096 433 A CA -0.598 51.486 52.037 0.078 0.000 0.778 433 A CB -0.526 18.502 19.000 0.047 0.000 1.031 433 A HN 0.874 nan 8.150 nan 0.000 0.494 434 N N 0.601 119.343 118.700 0.070 0.000 2.827 434 N HA 0.556 5.291 4.740 -0.009 0.000 0.248 434 N C -1.000 174.501 175.510 -0.014 0.000 1.074 434 N CA -0.561 52.525 53.050 0.060 0.000 1.042 434 N CB 0.801 39.347 38.487 0.099 0.000 1.684 434 N HN 0.893 nan 8.380 nan 0.000 0.542 435 L N -1.938 119.265 121.223 -0.034 0.000 2.963 435 L HA 0.727 5.061 4.340 -0.009 0.000 0.273 435 L C -2.060 174.578 176.870 -0.386 0.000 1.078 435 L CA -1.064 53.692 54.840 -0.141 0.000 0.970 435 L CB 2.060 44.046 42.059 -0.122 0.000 1.564 435 L HN 0.866 nan 8.230 nan 0.000 0.381 436 Q N 0.391 119.788 119.800 -0.672 0.000 2.503 436 Q HA 0.663 4.997 4.340 -0.009 0.000 0.268 436 Q C -1.739 173.673 176.000 -0.979 0.000 0.982 436 Q CA -0.494 54.394 55.803 -1.525 0.000 0.907 436 Q CB 1.900 30.034 28.738 -1.007 0.000 1.467 436 Q HN 0.977 nan 8.270 nan 0.000 0.394 437 S N 1.406 116.553 115.700 -0.921 0.000 2.732 437 S HA 0.968 5.433 4.470 -0.009 0.000 0.293 437 S C -0.790 173.608 174.600 -0.337 0.000 1.159 437 S CA -0.714 57.232 58.200 -0.424 0.000 0.847 437 S CB 2.229 65.308 63.200 -0.201 0.000 1.169 437 S HN 0.953 nan 8.310 nan 0.000 0.501 438 M N 0.512 119.954 119.600 -0.262 0.000 2.529 438 M HA 0.468 4.943 4.480 -0.009 0.000 0.291 438 M C -2.507 173.771 176.300 -0.038 0.000 1.093 438 M CA -0.769 54.413 55.300 -0.196 0.000 0.890 438 M CB 0.757 33.209 32.600 -0.247 0.000 1.794 438 M HN 0.805 nan 8.290 nan 0.000 0.524 439 F N 2.226 122.165 119.950 -0.018 0.000 2.412 439 F HA 0.428 4.949 4.527 -0.009 0.000 0.348 439 F C 1.361 177.156 175.800 -0.008 0.000 1.102 439 F CA 0.378 58.373 58.000 -0.008 0.000 1.196 439 F CB 1.581 40.580 39.000 -0.000 0.000 1.144 439 F HN 0.776 nan 8.300 nan 0.000 0.541 440 T N -1.210 113.459 114.554 0.192 0.000 3.043 440 T HA 0.224 4.568 4.350 -0.009 0.000 0.272 440 T C -0.231 174.483 174.700 0.023 0.000 0.990 440 T CA -0.314 61.831 62.100 0.074 0.000 0.897 440 T CB -0.059 68.824 68.868 0.025 0.000 1.111 440 T HN 0.524 nan 8.240 nan 0.000 0.529 441 N N -0.231 118.467 118.700 -0.003 0.000 2.815 441 N HA 0.486 5.220 4.740 -0.009 0.000 0.253 441 N C -2.312 173.130 175.510 -0.114 0.000 1.202 441 N CA -0.758 52.262 53.050 -0.050 0.000 0.925 441 N CB 1.938 40.400 38.487 -0.042 0.000 1.622 441 N HN 0.358 nan 8.380 nan 0.000 0.497 442 I N 1.262 121.769 120.570 -0.104 0.000 2.569 442 I HA 0.431 4.596 4.170 -0.009 0.000 0.290 442 I C -1.568 174.506 176.117 -0.071 0.000 1.088 442 I CA -0.553 60.679 61.300 -0.114 0.000 1.047 442 I CB 1.717 39.627 38.000 -0.150 0.000 1.237 442 I HN 0.564 nan 8.210 nan 0.000 0.421 443 D N 5.322 125.698 120.400 -0.040 0.000 2.479 443 D HA 0.140 4.775 4.640 -0.009 0.000 0.247 443 D C 1.168 177.419 176.300 -0.082 0.000 1.119 443 D CA -0.170 53.787 54.000 -0.071 0.000 0.922 443 D CB 1.135 41.886 40.800 -0.081 0.000 1.014 443 D HN 0.710 nan 8.370 nan 0.000 0.510 444 T N 0.448 114.956 114.554 -0.077 0.000 3.007 444 T HA -0.106 4.238 4.350 -0.009 0.000 0.270 444 T C 1.584 176.098 174.700 -0.311 0.000 1.107 444 T CA 0.901 62.952 62.100 -0.082 0.000 1.118 444 T CB 0.140 68.973 68.868 -0.059 0.000 0.889 444 T HN 0.151 nan 8.240 nan 0.000 0.506 445 K N 1.090 121.321 120.400 -0.282 0.000 2.076 445 K HA 0.146 4.460 4.320 -0.009 0.000 0.204 445 K C 1.921 178.220 176.600 -0.502 0.000 1.051 445 K CA 1.058 57.158 56.287 -0.311 0.000 0.949 445 K CB 0.100 32.497 32.500 -0.171 0.000 0.726 445 K HN 0.307 nan 8.250 nan 0.000 0.443 446 N N -0.027 118.410 118.700 -0.439 0.000 2.205 446 N HA 0.009 4.743 4.740 -0.009 0.000 0.201 446 N C -0.974 174.329 175.510 -0.345 0.000 1.128 446 N CA 0.245 53.099 53.050 -0.326 0.000 0.867 446 N CB 0.594 38.999 38.487 -0.136 0.000 0.996 446 N HN 0.222 nan 8.380 nan 0.000 0.503 447 H N -0.112 118.793 119.070 -0.275 0.000 2.889 447 H HA -0.116 4.434 4.556 -0.010 0.000 0.324 447 H C -0.002 175.097 175.328 -0.381 0.000 1.274 447 H CA 1.097 56.727 56.048 -0.698 0.000 1.176 447 H CB -2.324 26.966 29.762 -0.787 0.000 1.479 447 H HN 0.314 nan 8.280 nan 0.000 0.438 448 T N -2.480 112.093 114.554 0.032 0.000 2.906 448 T HA 0.766 5.111 4.350 -0.009 0.000 0.295 448 T C 0.226 174.990 174.700 0.106 0.000 1.075 448 T CA -0.266 61.893 62.100 0.099 0.000 1.005 448 T CB 3.364 72.235 68.868 0.005 0.000 1.136 448 T HN 0.591 nan 8.240 nan 0.000 0.498 449 V N -1.251 118.655 119.914 -0.014 0.000 2.888 449 V HA 0.737 4.852 4.120 -0.009 0.000 0.309 449 V C -0.853 175.138 176.094 -0.170 0.000 1.114 449 V CA -0.989 61.164 62.300 -0.246 0.000 0.940 449 V CB 1.712 33.147 31.823 -0.646 0.000 1.021 449 V HN 1.192 nan 8.190 nan 0.000 0.426 450 E N 2.503 122.618 120.200 -0.142 0.000 2.151 450 E HA 0.437 4.782 4.350 -0.009 0.000 0.275 450 E C -0.967 175.739 176.600 0.176 0.000 0.936 450 E CA -0.555 55.852 56.400 0.012 0.000 0.777 450 E CB 1.759 31.462 29.700 0.006 0.000 1.108 450 E HN 0.839 nan 8.360 nan 0.000 0.401 451 Q N 3.003 122.957 119.800 0.258 0.000 2.333 451 Q HA 0.282 4.617 4.340 -0.009 0.000 0.268 451 Q C -1.327 174.771 176.000 0.164 0.000 1.007 451 Q CA -0.572 55.435 55.803 0.340 0.000 0.810 451 Q CB 1.729 30.684 28.738 0.362 0.000 1.264 451 Q HN 0.417 nan 8.270 nan 0.000 0.452 452 T N 5.168 119.784 114.554 0.104 0.000 2.733 452 T HA 0.460 4.805 4.350 -0.009 0.000 0.294 452 T C -0.263 174.431 174.700 -0.010 0.000 0.956 452 T CA -0.190 61.959 62.100 0.081 0.000 0.987 452 T CB 0.079 68.984 68.868 0.061 0.000 0.920 452 T HN 0.444 nan 8.240 nan 0.000 0.470 453 I N 3.459 124.069 120.570 0.067 0.000 2.441 453 I HA 0.358 4.523 4.170 -0.009 0.000 0.295 453 I C -0.860 175.371 176.117 0.190 0.000 0.994 453 I CA -1.028 60.282 61.300 0.018 0.000 1.144 453 I CB 1.307 39.324 38.000 0.029 0.000 1.314 453 I HN 0.451 nan 8.210 nan 0.000 0.445 454 Y N 6.121 126.331 120.300 -0.150 0.000 2.369 454 Y HA 0.433 4.977 4.550 -0.010 0.000 0.337 454 Y C -0.003 175.805 175.900 -0.153 0.000 0.961 454 Y CA -1.278 56.737 58.100 -0.141 0.000 1.186 454 Y CB 0.819 39.170 38.460 -0.180 0.000 1.139 454 Y HN 0.210 nan 8.280 nan 0.000 0.494 455 I N 3.645 124.227 120.570 0.020 0.000 2.336 455 I HA 0.128 4.292 4.170 -0.009 0.000 0.292 455 I C 0.937 177.001 176.117 -0.088 0.000 0.991 455 I CA -0.424 60.805 61.300 -0.118 0.000 1.227 455 I CB 0.808 38.601 38.000 -0.345 0.000 1.366 455 I HN 0.790 nan 8.210 nan 0.000 0.466 456 N N 6.391 125.031 118.700 -0.099 0.000 2.738 456 N HA -0.105 4.629 4.740 -0.009 0.000 0.249 456 N C -1.696 173.743 175.510 -0.117 0.000 1.047 456 N CA -0.067 52.931 53.050 -0.086 0.000 0.707 456 N CB 0.023 38.486 38.487 -0.039 0.000 0.937 456 N HN 0.451 nan 8.380 nan 0.000 0.545 457 P HA -0.138 nan 4.420 nan 0.000 0.222 457 P C 1.219 178.404 177.300 -0.192 0.000 1.147 457 P CA 0.906 63.928 63.100 -0.129 0.000 0.790 457 P CB 0.050 31.728 31.700 -0.037 0.000 0.780 458 L N -1.009 120.025 121.223 -0.315 0.000 2.627 458 L HA 0.188 4.523 4.340 -0.009 0.000 0.233 458 L C 0.894 177.432 176.870 -0.554 0.000 1.144 458 L CA -0.033 54.495 54.840 -0.521 0.000 0.892 458 L CB -0.808 40.685 42.059 -0.944 0.000 1.039 458 L HN -0.102 nan 8.230 nan 0.000 0.442 459 R N -1.220 119.091 120.500 -0.315 0.000 3.516 459 R HA -0.216 4.119 4.340 -0.009 0.000 0.271 459 R C -0.757 175.520 176.300 -0.038 0.000 1.098 459 R CA 0.426 56.436 56.100 -0.150 0.000 0.732 459 R CB -2.054 28.190 30.300 -0.094 0.000 1.152 459 R HN 0.212 nan 8.270 nan 0.000 0.455 460 Y N -0.215 120.092 120.300 0.011 0.000 2.298 460 Y HA 0.194 4.738 4.550 -0.009 0.000 0.329 460 Y C 1.250 177.162 175.900 0.021 0.000 1.293 460 Y CA -1.311 56.797 58.100 0.015 0.000 1.388 460 Y CB 0.877 39.345 38.460 0.014 0.000 1.309 460 Y HN -0.072 nan 8.280 nan 0.000 0.544 461 S N 1.432 117.252 115.700 0.200 0.000 2.494 461 S HA 0.547 5.011 4.470 -0.009 0.000 0.312 461 S C -0.331 174.334 174.600 0.108 0.000 1.121 461 S CA -0.752 57.519 58.200 0.120 0.000 1.068 461 S CB -1.029 62.221 63.200 0.082 0.000 1.141 461 S HN 0.670 nan 8.310 nan 0.000 0.527 462 A N 6.704 129.587 122.820 0.105 0.000 2.294 462 A HA 0.473 4.788 4.320 -0.009 0.000 0.316 462 A C 0.042 177.665 177.584 0.064 0.000 1.359 462 A CA -0.741 51.345 52.037 0.081 0.000 0.956 462 A CB 0.273 19.310 19.000 0.063 0.000 1.155 462 A HN 0.662 nan 8.150 nan 0.000 0.544 463 K N 2.355 122.793 120.400 0.063 0.000 2.249 463 K HA 0.210 4.524 4.320 -0.009 0.000 0.280 463 K C 0.085 176.727 176.600 0.069 0.000 1.033 463 K CA -0.188 56.136 56.287 0.061 0.000 0.946 463 K CB 0.621 33.156 32.500 0.057 0.000 1.005 463 K HN 0.804 nan 8.250 nan 0.000 0.469 464 E N 0.070 120.310 120.200 0.066 0.000 2.269 464 E HA -0.181 4.164 4.350 -0.009 0.000 0.223 464 E C -0.779 175.862 176.600 0.068 0.000 1.244 464 E CA 0.470 56.914 56.400 0.073 0.000 0.713 464 E CB -1.768 27.991 29.700 0.099 0.000 1.178 464 E HN 0.516 nan 8.360 nan 0.000 0.370 465 T N 1.731 116.320 114.554 0.057 0.000 2.870 465 T HA 0.133 4.477 4.350 -0.009 0.000 0.300 465 T C 0.264 175.007 174.700 0.072 0.000 0.989 465 T CA -0.095 62.023 62.100 0.030 0.000 1.139 465 T CB 0.548 69.396 68.868 -0.034 0.000 0.920 465 T HN 0.239 nan 8.240 nan 0.000 0.537 466 N N 2.958 121.675 118.700 0.029 0.000 2.352 466 N HA 0.355 5.090 4.740 -0.009 0.000 0.291 466 N C -1.569 173.959 175.510 0.030 0.000 1.040 466 N CA -0.439 52.648 53.050 0.060 0.000 0.864 466 N CB 1.827 40.319 38.487 0.008 0.000 1.440 466 N HN 0.241 nan 8.380 nan 0.000 0.483 467 V N 3.801 123.775 119.914 0.100 0.000 2.384 467 V HA 0.355 4.470 4.120 -0.009 0.000 0.287 467 V C 0.219 176.349 176.094 0.060 0.000 1.020 467 V CA -0.985 61.349 62.300 0.057 0.000 0.850 467 V CB 1.294 33.170 31.823 0.088 0.000 0.987 467 V HN 0.642 nan 8.190 nan 0.000 0.436 468 N N 5.546 124.260 118.700 0.023 0.000 2.424 468 N HA 0.482 5.216 4.740 -0.009 0.000 0.271 468 N C -1.168 174.359 175.510 0.028 0.000 0.985 468 N CA -0.381 52.681 53.050 0.021 0.000 0.921 468 N CB 1.435 39.920 38.487 -0.003 0.000 1.149 468 N HN 0.610 nan 8.380 nan 0.000 0.492 469 I N 1.614 122.208 120.570 0.040 0.000 2.377 469 I HA 0.199 4.364 4.170 -0.009 0.000 0.293 469 I C 0.278 176.421 176.117 0.042 0.000 0.987 469 I CA -0.529 60.798 61.300 0.046 0.000 1.185 469 I CB 1.770 39.807 38.000 0.063 0.000 1.341 469 I HN 0.377 nan 8.210 nan 0.000 0.455 470 S N 3.107 118.832 115.700 0.041 0.000 2.542 470 S HA 0.585 5.050 4.470 -0.009 0.000 0.293 470 S C 0.621 175.254 174.600 0.055 0.000 1.089 470 S CA -0.452 57.772 58.200 0.040 0.000 0.961 470 S CB 1.747 64.961 63.200 0.024 0.000 1.062 470 S HN 0.805 nan 8.310 nan 0.000 0.483 471 G N 2.071 110.905 108.800 0.056 0.000 3.042 471 G HA2 0.122 4.076 3.960 -0.009 0.000 0.212 471 G HA3 0.122 4.076 3.960 -0.009 0.000 0.212 471 G C 0.100 175.034 174.900 0.057 0.000 1.166 471 G CA -0.355 44.789 45.100 0.073 0.000 0.767 471 G HN 0.743 nan 8.290 nan 0.000 0.546 472 N N 1.184 119.906 118.700 0.036 0.000 2.719 472 N HA 0.363 5.097 4.740 -0.009 0.000 0.243 472 N C 0.432 175.954 175.510 0.019 0.000 1.104 472 N CA -0.537 52.525 53.050 0.019 0.000 0.981 472 N CB 0.961 39.451 38.487 0.004 0.000 1.290 472 N HN 0.194 nan 8.380 nan 0.000 0.513 473 G N 0.356 109.176 108.800 0.033 0.000 2.462 473 G HA2 0.062 4.017 3.960 -0.009 0.000 0.319 473 G HA3 0.062 4.017 3.960 -0.009 0.000 0.319 473 G C 0.510 175.431 174.900 0.034 0.000 1.171 473 G CA -0.511 44.610 45.100 0.035 0.000 0.920 473 G HN 0.515 nan 8.290 nan 0.000 0.499 474 D N -1.721 118.701 120.400 0.036 0.000 2.328 474 D HA -0.029 4.605 4.640 -0.009 0.000 0.226 474 D C 0.938 177.305 176.300 0.111 0.000 1.066 474 D CA 0.279 54.309 54.000 0.050 0.000 0.861 474 D CB 0.578 41.396 40.800 0.030 0.000 0.912 474 D HN 0.609 nan 8.370 nan 0.000 0.521 475 E N -0.966 119.307 120.200 0.122 0.000 2.679 475 E HA 0.288 4.632 4.350 -0.009 0.000 0.221 475 E C 0.368 177.070 176.600 0.171 0.000 0.928 475 E CA 0.133 56.623 56.400 0.149 0.000 1.296 475 E CB 0.763 30.508 29.700 0.075 0.000 1.235 475 E HN 0.230 nan 8.360 nan 0.000 0.622 476 G N 0.244 109.139 108.800 0.158 0.000 2.435 476 G HA2 0.424 4.378 3.960 -0.009 0.000 0.228 476 G HA3 0.424 4.378 3.960 -0.009 0.000 0.228 476 G C -1.051 173.920 174.900 0.118 0.000 1.198 476 G CA 0.055 45.247 45.100 0.153 0.000 0.948 476 G HN 0.458 nan 8.290 nan 0.000 0.487 477 S N -2.350 113.420 115.700 0.117 0.000 2.655 477 S HA 0.811 5.275 4.470 -0.009 0.000 0.263 477 S C -0.511 174.169 174.600 0.135 0.000 1.091 477 S CA 0.632 58.899 58.200 0.110 0.000 0.865 477 S CB 1.176 64.428 63.200 0.087 0.000 1.146 477 S HN 2.397 nan 8.310 nan 0.000 0.482 478 T N -1.589 113.047 114.554 0.136 0.000 2.696 478 T HA 0.787 5.132 4.350 -0.009 0.000 0.291 478 T C -1.322 173.452 174.700 0.124 0.000 1.095 478 T CA -0.970 61.228 62.100 0.163 0.000 1.026 478 T CB 0.905 69.880 68.868 0.179 0.000 1.390 478 T HN 0.816 nan 8.240 nan 0.000 0.513 479 I N 1.451 122.090 120.570 0.115 0.000 2.382 479 I HA 0.405 4.570 4.170 -0.009 0.000 0.286 479 I C -0.785 175.370 176.117 0.063 0.000 1.002 479 I CA -1.048 60.297 61.300 0.074 0.000 1.135 479 I CB 1.603 39.636 38.000 0.054 0.000 1.288 479 I HN 0.474 nan 8.210 nan 0.000 0.448 480 I N 6.451 127.053 120.570 0.052 0.000 2.307 480 I HA 0.346 4.510 4.170 -0.009 0.000 0.289 480 I C -0.331 175.803 176.117 0.029 0.000 1.021 480 I CA -0.044 61.283 61.300 0.045 0.000 1.224 480 I CB 0.414 38.441 38.000 0.045 0.000 1.376 480 I HN 0.639 nan 8.210 nan 0.000 0.470 481 D N 4.260 124.675 120.400 0.023 0.000 3.057 481 D HA 0.136 4.771 4.640 -0.009 0.000 0.328 481 D C 0.264 176.569 176.300 0.009 0.000 1.317 481 D CA -0.382 53.626 54.000 0.013 0.000 0.973 481 D CB 0.202 41.007 40.800 0.009 0.000 1.424 481 D HN 0.290 nan 8.370 nan 0.000 0.569 482 D N -0.922 119.479 120.400 0.002 0.000 2.378 482 D HA -0.060 4.574 4.640 -0.009 0.000 0.227 482 D C 0.967 177.265 176.300 -0.002 0.000 1.012 482 D CA 0.832 54.831 54.000 -0.002 0.000 0.905 482 D CB -0.459 40.337 40.800 -0.006 0.000 0.895 482 D HN 0.254 nan 8.370 nan 0.000 0.532 483 S N -1.527 114.173 115.700 0.001 0.000 2.557 483 S HA 0.114 4.578 4.470 -0.009 0.000 0.223 483 S C 0.461 175.064 174.600 0.005 0.000 0.969 483 S CA -0.623 57.576 58.200 -0.000 0.000 0.927 483 S CB -0.387 62.812 63.200 -0.002 0.000 0.806 483 S HN 0.029 nan 8.310 nan 0.000 0.489 484 T N 3.245 117.806 114.554 0.010 0.000 2.817 484 T HA 0.464 4.809 4.350 -0.009 0.000 0.293 484 T C -0.053 174.654 174.700 0.011 0.000 0.964 484 T CA -0.285 61.826 62.100 0.018 0.000 1.085 484 T CB 0.700 69.586 68.868 0.029 0.000 0.921 484 T HN 0.301 nan 8.240 nan 0.000 0.502 485 I N 4.121 124.697 120.570 0.011 0.000 2.315 485 I HA 0.404 4.568 4.170 -0.009 0.000 0.291 485 I C -0.144 175.980 176.117 0.011 0.000 1.006 485 I CA -0.464 60.838 61.300 0.003 0.000 1.265 485 I CB 0.744 38.741 38.000 -0.006 0.000 1.387 485 I HN 0.431 nan 8.210 nan 0.000 0.475 486 I N 6.977 127.550 120.570 0.005 0.000 2.436 486 I HA 0.390 4.554 4.170 -0.009 0.000 0.289 486 I C -0.438 175.676 176.117 -0.006 0.000 1.010 486 I CA -0.834 60.476 61.300 0.016 0.000 1.098 486 I CB 1.642 39.655 38.000 0.021 0.000 1.266 486 I HN 0.371 nan 8.210 nan 0.000 0.434 487 K N 5.782 126.192 120.400 0.016 0.000 2.426 487 K HA 0.630 4.945 4.320 -0.009 0.000 0.254 487 K C -1.151 175.462 176.600 0.022 0.000 0.936 487 K CA -0.675 55.596 56.287 -0.027 0.000 0.801 487 K CB 2.828 35.360 32.500 0.053 0.000 1.139 487 K HN 0.262 nan 8.250 nan 0.000 0.424 488 V N 4.067 123.881 119.914 -0.166 0.000 2.555 488 V HA 0.496 4.610 4.120 -0.009 0.000 0.302 488 V C -1.138 174.834 176.094 -0.203 0.000 1.038 488 V CA -0.854 61.440 62.300 -0.009 0.000 0.887 488 V CB 1.211 33.012 31.823 -0.037 0.000 0.991 488 V HN 0.564 nan 8.190 nan 0.000 0.434 489 Y N 2.045 122.485 120.300 0.232 0.000 2.499 489 Y HA 0.563 5.107 4.550 -0.009 0.000 0.347 489 Y C 0.056 176.080 175.900 0.208 0.000 0.987 489 Y CA -1.044 57.178 58.100 0.204 0.000 1.044 489 Y CB 1.941 40.488 38.460 0.144 0.000 1.245 489 Y HN 0.497 nan 8.280 nan 0.000 0.461 490 K N 1.668 122.209 120.400 0.234 0.000 2.183 490 K HA 0.625 4.940 4.320 -0.009 0.000 0.274 490 K C -1.445 175.102 176.600 -0.088 0.000 1.009 490 K CA -0.549 55.625 56.287 -0.188 0.000 0.888 490 K CB 0.943 33.360 32.500 -0.138 0.000 1.078 490 K HN 0.545 nan 8.250 nan 0.000 0.459 491 V N 4.351 124.117 119.914 -0.247 0.000 2.408 491 V HA 0.199 4.314 4.120 -0.009 0.000 0.267 491 V C 1.133 177.170 176.094 -0.095 0.000 1.047 491 V CA -0.457 61.810 62.300 -0.055 0.000 0.937 491 V CB 0.708 32.445 31.823 -0.142 0.000 0.999 491 V HN 0.994 nan 8.190 nan 0.000 0.472 492 G N 3.680 112.463 108.800 -0.029 0.000 2.785 492 G HA2 0.009 3.964 3.960 -0.009 0.000 0.256 492 G HA3 0.009 3.964 3.960 -0.009 0.000 0.256 492 G C -0.070 174.791 174.900 -0.064 0.000 1.248 492 G CA -0.505 44.562 45.100 -0.054 0.000 0.914 492 G HN 0.719 nan 8.290 nan 0.000 0.580 493 D N 1.031 121.400 120.400 -0.052 0.000 2.363 493 D HA -0.008 4.626 4.640 -0.009 0.000 0.263 493 D C 1.189 177.462 176.300 -0.045 0.000 1.258 493 D CA 0.415 54.388 54.000 -0.045 0.000 0.907 493 D CB 0.439 41.220 40.800 -0.030 0.000 1.107 493 D HN 0.609 nan 8.370 nan 0.000 0.495 494 N N 2.396 121.067 118.700 -0.048 0.000 2.741 494 N HA -0.238 4.497 4.740 -0.009 0.000 0.251 494 N C -0.128 175.352 175.510 -0.050 0.000 1.112 494 N CA 0.484 53.508 53.050 -0.044 0.000 0.750 494 N CB -0.497 37.969 38.487 -0.034 0.000 1.119 494 N HN 0.616 nan 8.380 nan 0.000 0.561 495 Q N 0.545 120.311 119.800 -0.058 0.000 2.492 495 Q HA 0.081 4.415 4.340 -0.009 0.000 0.238 495 Q C 0.258 176.228 176.000 -0.049 0.000 1.045 495 Q CA -0.126 55.637 55.803 -0.066 0.000 0.934 495 Q CB 0.475 29.171 28.738 -0.070 0.000 1.276 495 Q HN 0.399 nan 8.270 nan 0.000 0.521 496 N N 1.716 120.385 118.700 -0.051 0.000 2.497 496 N HA 0.101 4.835 4.740 -0.009 0.000 0.268 496 N C -1.462 174.054 175.510 0.009 0.000 1.171 496 N CA 0.218 53.253 53.050 -0.025 0.000 0.948 496 N CB 0.396 38.863 38.487 -0.033 0.000 1.069 496 N HN 0.443 nan 8.380 nan 0.000 0.460 497 L N 5.516 126.719 121.223 -0.034 0.000 2.454 497 L HA 0.418 4.753 4.340 -0.009 0.000 0.258 497 L C -2.197 174.670 176.870 -0.006 0.000 1.025 497 L CA -1.812 52.961 54.840 -0.112 0.000 0.901 497 L CB 1.524 43.421 42.059 -0.269 0.000 1.210 497 L HN 0.629 nan 8.230 nan 0.000 0.457 498 P HA -0.003 nan 4.420 nan 0.000 0.260 498 P C -0.084 177.258 177.300 0.069 0.000 1.185 498 P CA -0.028 63.110 63.100 0.063 0.000 0.763 498 P CB 0.933 32.672 31.700 0.065 0.000 0.776 499 D N 1.947 122.345 120.400 -0.004 0.000 2.354 499 D HA -0.125 4.509 4.640 -0.009 0.000 0.216 499 D C 1.760 177.742 176.300 -0.530 0.000 0.970 499 D CA 1.365 55.321 54.000 -0.073 0.000 0.905 499 D CB -0.195 40.652 40.800 0.077 0.000 0.903 499 D HN 0.485 nan 8.370 nan 0.000 0.508 500 S N 0.488 115.790 115.700 -0.664 0.000 2.474 500 S HA -0.198 4.267 4.470 -0.009 0.000 0.235 500 S C 1.196 175.642 174.600 -0.255 0.000 0.997 500 S CA 0.498 58.166 58.200 -0.887 0.000 0.949 500 S CB -0.125 62.892 63.200 -0.305 0.000 0.766 500 S HN 0.143 nan 8.310 nan 0.000 0.517 501 N N 1.125 119.724 118.700 -0.168 0.000 2.741 501 N HA -0.195 4.540 4.740 -0.009 0.000 0.250 501 N C -0.245 175.175 175.510 -0.151 0.000 1.115 501 N CA 0.945 53.793 53.050 -0.336 0.000 0.724 501 N CB -1.055 37.132 38.487 -0.499 0.000 1.090 501 N HN 0.817 nan 8.380 nan 0.000 0.558 502 R N 0.667 121.154 120.500 -0.022 0.000 2.538 502 R HA 0.433 4.767 4.340 -0.009 0.000 0.292 502 R C -0.710 175.535 176.300 -0.092 0.000 1.008 502 R CA -0.684 55.377 56.100 -0.066 0.000 0.896 502 R CB 0.725 30.975 30.300 -0.083 0.000 1.187 502 R HN -0.015 nan 8.270 nan 0.000 0.440 503 I N 5.913 126.352 120.570 -0.219 0.000 2.312 503 I HA 0.140 4.304 4.170 -0.009 0.000 0.290 503 I C 0.175 176.084 176.117 -0.347 0.000 1.008 503 I CA -0.330 60.761 61.300 -0.349 0.000 1.226 503 I CB 0.825 38.264 38.000 -0.935 0.000 1.371 503 I HN 0.805 nan 8.210 nan 0.000 0.468 504 Y N 2.517 122.764 120.300 -0.089 0.000 2.420 504 Y HA -0.010 4.535 4.550 -0.008 0.000 0.292 504 Y C 0.948 176.854 175.900 0.009 0.000 1.119 504 Y CA 0.608 58.703 58.100 -0.009 0.000 1.229 504 Y CB 0.316 38.782 38.460 0.010 0.000 1.026 504 Y HN 0.476 nan 8.280 nan 0.000 0.554 505 D N -1.598 118.854 120.400 0.087 0.000 2.363 505 D HA 0.094 4.728 4.640 -0.009 0.000 0.258 505 D C -0.080 176.253 176.300 0.055 0.000 1.259 505 D CA -0.541 53.514 54.000 0.091 0.000 0.921 505 D CB -0.260 40.588 40.800 0.081 0.000 1.201 505 D HN 0.049 nan 8.370 nan 0.000 0.524 506 Y N 1.166 121.478 120.300 0.020 0.000 2.465 506 Y HA -0.221 4.325 4.550 -0.007 0.000 0.289 506 Y C 2.577 178.517 175.900 0.067 0.000 1.150 506 Y CA 1.585 59.651 58.100 -0.058 0.000 1.293 506 Y CB -0.052 38.237 38.460 -0.285 0.000 0.977 506 Y HN 0.409 nan 8.280 nan 0.000 0.556 507 S N -0.386 115.428 115.700 0.189 0.000 2.442 507 S HA -0.209 4.255 4.470 -0.009 0.000 0.236 507 S C 1.477 176.120 174.600 0.071 0.000 1.007 507 S CA 1.280 59.567 58.200 0.145 0.000 0.965 507 S CB -0.377 62.881 63.200 0.097 0.000 0.773 507 S HN 0.596 nan 8.310 nan 0.000 0.504 508 E N 0.018 120.201 120.200 -0.027 0.000 2.338 508 E HA -0.006 4.338 4.350 -0.009 0.000 0.197 508 E C -0.505 175.858 176.600 -0.394 0.000 1.007 508 E CA 0.558 56.796 56.400 -0.269 0.000 0.849 508 E CB -0.079 29.325 29.700 -0.494 0.000 0.774 508 E HN 0.704 nan 8.360 nan 0.000 0.506 509 Y N 0.653 120.965 120.300 0.020 0.000 2.487 509 Y HA 0.191 4.735 4.550 -0.009 0.000 0.337 509 Y C 0.324 176.349 175.900 0.209 0.000 1.076 509 Y CA -1.389 56.760 58.100 0.082 0.000 1.115 509 Y CB 0.808 39.307 38.460 0.066 0.000 1.235 509 Y HN -0.179 nan 8.280 nan 0.000 0.468 510 E N 2.440 122.825 120.200 0.309 0.000 2.220 510 E HA -0.061 4.284 4.350 -0.009 0.000 0.272 510 E C -0.851 175.906 176.600 0.260 0.000 1.099 510 E CA -0.443 56.092 56.400 0.224 0.000 0.907 510 E CB 0.339 30.115 29.700 0.126 0.000 1.022 510 E HN 0.535 nan 8.360 nan 0.000 0.428 511 D N 4.343 124.860 120.400 0.196 0.000 2.371 511 D HA -0.020 4.615 4.640 -0.009 0.000 0.256 511 D C 0.435 176.672 176.300 -0.105 0.000 1.193 511 D CA -0.086 53.855 54.000 -0.097 0.000 0.881 511 D CB 1.308 42.073 40.800 -0.059 0.000 1.143 511 D HN 0.346 nan 8.370 nan 0.000 0.473 512 V N 1.157 120.971 119.914 -0.167 0.000 3.176 512 V HA 0.246 4.360 4.120 -0.009 0.000 0.332 512 V C 0.618 176.632 176.094 -0.133 0.000 1.414 512 V CA -0.514 61.741 62.300 -0.076 0.000 1.133 512 V CB -0.318 31.526 31.823 0.035 0.000 1.088 512 V HN 0.365 nan 8.190 nan 0.000 0.473 513 T N 3.164 117.599 114.554 -0.198 0.000 2.946 513 T HA 0.108 4.452 4.350 -0.009 0.000 0.312 513 T C 0.176 174.830 174.700 -0.078 0.000 1.066 513 T CA 1.179 63.184 62.100 -0.157 0.000 1.138 513 T CB -0.079 68.691 68.868 -0.163 0.000 1.014 513 T HN 0.792 nan 8.240 nan 0.000 0.544 514 N N 1.027 119.703 118.700 -0.041 0.000 3.151 514 N HA 0.048 4.782 4.740 -0.009 0.000 0.219 514 N C -0.049 175.471 175.510 0.015 0.000 1.434 514 N CA -0.298 52.768 53.050 0.026 0.000 0.767 514 N CB 0.694 39.279 38.487 0.163 0.000 1.564 514 N HN 0.469 nan 8.380 nan 0.000 0.612 515 D N 0.920 121.299 120.400 -0.036 0.000 2.393 515 D HA -0.148 4.487 4.640 -0.009 0.000 0.220 515 D C 0.186 176.428 176.300 -0.096 0.000 0.974 515 D CA 1.065 55.035 54.000 -0.051 0.000 0.931 515 D CB 0.275 41.046 40.800 -0.049 0.000 0.889 515 D HN 0.599 nan 8.370 nan 0.000 0.512 516 D N -0.852 119.443 120.400 -0.175 0.000 2.363 516 D HA -0.061 4.574 4.640 -0.009 0.000 0.226 516 D C 0.838 176.849 176.300 -0.483 0.000 1.020 516 D CA 0.424 54.226 54.000 -0.331 0.000 0.892 516 D CB -0.133 40.402 40.800 -0.442 0.000 0.900 516 D HN 0.429 nan 8.370 nan 0.000 0.531 517 Y N -0.457 119.784 120.300 -0.099 0.000 2.531 517 Y HA 0.452 4.998 4.550 -0.007 0.000 0.249 517 Y C 0.453 176.289 175.900 -0.108 0.000 1.168 517 Y CA -0.444 57.584 58.100 -0.119 0.000 1.226 517 Y CB 0.910 39.256 38.460 -0.190 0.000 1.177 517 Y HN -0.170 nan 8.280 nan 0.000 0.527 518 A N 1.050 123.879 122.820 0.015 0.000 2.360 518 A HA 0.555 4.870 4.320 -0.009 0.000 0.309 518 A C -0.685 176.895 177.584 -0.007 0.000 1.311 518 A CA -0.482 51.559 52.037 0.006 0.000 0.805 518 A CB 0.325 19.324 19.000 -0.003 0.000 1.144 518 A HN 0.286 nan 8.150 nan 0.000 0.486 519 Q N 2.169 121.969 119.800 0.001 0.000 2.333 519 Q HA 0.474 4.808 4.340 -0.009 0.000 0.265 519 Q C -0.646 175.355 176.000 0.003 0.000 0.989 519 Q CA -0.545 55.255 55.803 -0.005 0.000 0.842 519 Q CB 2.097 30.830 28.738 -0.008 0.000 1.262 519 Q HN 0.771 nan 8.270 nan 0.000 0.451 520 L N 1.389 122.612 121.223 0.001 0.000 2.516 520 L HA 0.081 4.415 4.340 -0.009 0.000 0.288 520 L C 0.959 177.833 176.870 0.005 0.000 1.246 520 L CA 0.216 55.059 54.840 0.006 0.000 0.844 520 L CB 0.059 42.119 42.059 0.003 0.000 1.106 520 L HN 0.707 nan 8.230 nan 0.000 0.509 521 G N 0.554 109.359 108.800 0.008 0.000 2.531 521 G HA2 0.175 4.129 3.960 -0.009 0.000 0.313 521 G HA3 0.175 4.129 3.960 -0.009 0.000 0.313 521 G C 0.463 175.365 174.900 0.004 0.000 1.238 521 G CA -0.615 44.488 45.100 0.006 0.000 0.994 521 G HN 0.729 nan 8.290 nan 0.000 0.493 522 N N -0.102 118.600 118.700 0.003 0.000 2.467 522 N HA -0.060 4.674 4.740 -0.009 0.000 0.184 522 N C 0.270 175.781 175.510 0.001 0.000 1.106 522 N CA 0.381 53.431 53.050 0.001 0.000 0.892 522 N CB 0.357 38.844 38.487 0.001 0.000 0.969 522 N HN 0.384 nan 8.380 nan 0.000 0.454 523 N N 1.166 119.868 118.700 0.002 0.000 2.757 523 N HA 0.050 4.785 4.740 -0.009 0.000 0.296 523 N C -0.677 174.836 175.510 0.006 0.000 1.874 523 N CA -0.247 52.804 53.050 0.002 0.000 0.885 523 N CB -0.992 37.494 38.487 -0.001 0.000 1.242 523 N HN 0.086 nan 8.380 nan 0.000 0.488 524 N N 1.563 120.269 118.700 0.009 0.000 2.714 524 N HA -0.217 4.517 4.740 -0.009 0.000 0.252 524 N C -1.431 174.093 175.510 0.023 0.000 1.014 524 N CA 1.076 54.136 53.050 0.016 0.000 0.735 524 N CB -0.678 37.819 38.487 0.017 0.000 0.924 524 N HN 0.654 nan 8.380 nan 0.000 0.540 525 D N -1.575 118.837 120.400 0.020 0.000 2.652 525 D HA 0.607 5.241 4.640 -0.009 0.000 0.285 525 D C -0.759 175.555 176.300 0.023 0.000 1.173 525 D CA -0.557 53.457 54.000 0.024 0.000 0.981 525 D CB 1.995 42.805 40.800 0.017 0.000 1.440 525 D HN -0.056 nan 8.370 nan 0.000 0.485 526 V N 0.041 119.972 119.914 0.028 0.000 2.932 526 V HA 0.422 4.537 4.120 -0.009 0.000 0.307 526 V C -1.541 174.573 176.094 0.033 0.000 1.147 526 V CA -0.716 61.601 62.300 0.028 0.000 0.951 526 V CB 1.992 33.835 31.823 0.033 0.000 1.031 526 V HN 0.592 nan 8.190 nan 0.000 0.426 527 N N 4.942 123.660 118.700 0.031 0.000 2.361 527 N HA 0.648 5.383 4.740 -0.009 0.000 0.302 527 N C -1.214 174.328 175.510 0.053 0.000 1.074 527 N CA -0.287 52.787 53.050 0.039 0.000 0.850 527 N CB 2.424 40.927 38.487 0.027 0.000 1.228 527 N HN 0.534 nan 8.380 nan 0.000 0.491 528 I N 1.756 122.377 120.570 0.084 0.000 2.468 528 I HA 0.158 4.322 4.170 -0.009 0.000 0.284 528 I C -0.311 175.875 176.117 0.116 0.000 1.038 528 I CA -0.794 60.556 61.300 0.084 0.000 1.083 528 I CB 1.599 39.679 38.000 0.134 0.000 1.223 528 I HN 0.335 nan 8.210 nan 0.000 0.443 529 N N 5.230 123.957 118.700 0.044 0.000 2.406 529 N HA 0.257 4.991 4.740 -0.009 0.000 0.251 529 N C -0.142 175.258 175.510 -0.184 0.000 1.069 529 N CA 0.138 53.209 53.050 0.035 0.000 0.947 529 N CB 0.494 39.045 38.487 0.107 0.000 1.111 529 N HN 0.378 nan 8.380 nan 0.000 0.497 530 F N 2.415 122.249 119.950 -0.194 0.000 2.746 530 F HA 0.351 4.874 4.527 -0.008 0.000 0.297 530 F C 1.883 177.532 175.800 -0.251 0.000 1.113 530 F CA 0.755 58.572 58.000 -0.305 0.000 1.367 530 F CB -0.163 38.654 39.000 -0.305 0.000 1.111 530 F HN 0.731 nan 8.300 nan 0.000 0.590 531 G N 1.035 109.838 108.800 0.006 0.000 2.575 531 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.267 531 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.267 531 G C -0.218 174.703 174.900 0.034 0.000 1.264 531 G CA -0.207 44.893 45.100 0.000 0.000 0.935 531 G HN 0.395 nan 8.290 nan 0.000 0.568 532 N N 1.142 119.860 118.700 0.030 0.000 2.406 532 N HA 0.491 5.225 4.740 -0.009 0.000 0.251 532 N C 0.403 175.953 175.510 0.066 0.000 1.069 532 N CA 0.141 53.220 53.050 0.049 0.000 0.947 532 N CB 0.591 39.105 38.487 0.045 0.000 1.111 532 N HN 0.725 nan 8.380 nan 0.000 0.497 533 I N -1.887 118.735 120.570 0.087 0.000 2.797 533 I HA 0.561 4.725 4.170 -0.009 0.000 0.307 533 I C -0.484 175.715 176.117 0.136 0.000 1.033 533 I CA -0.735 60.654 61.300 0.148 0.000 1.071 533 I CB 2.112 40.234 38.000 0.203 0.000 1.255 533 I HN 0.183 nan 8.210 nan 0.000 0.445 534 D N 1.146 121.637 120.400 0.151 0.000 2.480 534 D HA 0.171 4.805 4.640 -0.009 0.000 0.243 534 D C 0.001 176.342 176.300 0.068 0.000 1.120 534 D CA 0.379 54.438 54.000 0.099 0.000 0.835 534 D CB 0.919 41.764 40.800 0.075 0.000 1.204 534 D HN 0.552 nan 8.370 nan 0.000 0.513 535 S N 0.757 116.509 115.700 0.088 0.000 2.718 535 S HA 0.683 5.148 4.470 -0.009 0.000 0.300 535 S C -2.603 171.962 174.600 -0.059 0.000 1.117 535 S CA -1.252 56.920 58.200 -0.048 0.000 1.002 535 S CB 1.899 64.986 63.200 -0.189 0.000 1.092 535 S HN -0.113 nan 8.310 nan 0.000 0.542 536 P HA 0.564 nan 4.420 nan 0.000 0.287 536 P C -1.523 175.612 177.300 -0.275 0.000 1.270 536 P CA -0.443 62.572 63.100 -0.142 0.000 0.844 536 P CB 0.440 32.024 31.700 -0.193 0.000 1.068 537 Y N -0.064 120.191 120.300 -0.075 0.000 2.570 537 Y HA 0.556 5.101 4.550 -0.009 0.000 0.345 537 Y C 0.157 176.055 175.900 -0.003 0.000 1.014 537 Y CA -0.778 57.339 58.100 0.029 0.000 1.063 537 Y CB 1.614 40.203 38.460 0.216 0.000 1.272 537 Y HN 0.122 nan 8.280 nan 0.000 0.477 538 I N 3.408 124.100 120.570 0.203 0.000 2.404 538 I HA 0.410 4.574 4.170 -0.009 0.000 0.293 538 I C -0.875 175.453 176.117 0.353 0.000 0.992 538 I CA -0.542 60.859 61.300 0.169 0.000 1.149 538 I CB 1.395 39.373 38.000 -0.037 0.000 1.315 538 I HN 0.389 nan 8.210 nan 0.000 0.446 539 I N 6.459 127.209 120.570 0.300 0.000 2.355 539 I HA 0.283 4.447 4.170 -0.009 0.000 0.288 539 I C -0.192 176.068 176.117 0.239 0.000 0.999 539 I CA -0.625 60.844 61.300 0.281 0.000 1.163 539 I CB 1.522 39.660 38.000 0.231 0.000 1.316 539 I HN 0.469 nan 8.210 nan 0.000 0.454 540 K N 6.683 127.221 120.400 0.229 0.000 2.281 540 K HA 0.583 4.898 4.320 -0.009 0.000 0.272 540 K C -1.394 175.257 176.600 0.086 0.000 1.048 540 K CA -0.427 55.939 56.287 0.131 0.000 0.898 540 K CB 1.217 33.687 32.500 -0.050 0.000 1.128 540 K HN 0.374 nan 8.250 nan 0.000 0.460 541 V N 6.202 126.173 119.914 0.095 0.000 2.513 541 V HA 0.460 4.574 4.120 -0.009 0.000 0.299 541 V C -0.182 175.955 176.094 0.071 0.000 1.035 541 V CA -0.837 61.513 62.300 0.084 0.000 0.889 541 V CB 1.685 33.574 31.823 0.109 0.000 0.988 541 V HN 0.725 nan 8.190 nan 0.000 0.440 542 I N 4.318 124.915 120.570 0.045 0.000 2.410 542 I HA 0.501 4.665 4.170 -0.009 0.000 0.286 542 I C 0.061 176.202 176.117 0.040 0.000 1.009 542 I CA 0.064 61.382 61.300 0.030 0.000 1.111 542 I CB 1.856 39.858 38.000 0.004 0.000 1.262 542 I HN 0.799 nan 8.210 nan 0.000 0.443 543 S N 5.531 121.262 115.700 0.053 0.000 2.671 543 S HA 0.671 5.135 4.470 -0.009 0.000 0.299 543 S C -0.726 173.920 174.600 0.078 0.000 1.116 543 S CA -0.933 57.307 58.200 0.068 0.000 0.912 543 S CB 2.724 65.983 63.200 0.099 0.000 1.130 543 S HN 0.556 nan 8.310 nan 0.000 0.501 544 K N -0.146 120.304 120.400 0.082 0.000 2.238 544 K HA 0.636 4.950 4.320 -0.009 0.000 0.239 544 K C -1.639 175.060 176.600 0.165 0.000 0.987 544 K CA -0.854 55.483 56.287 0.083 0.000 0.857 544 K CB 1.159 33.666 32.500 0.010 0.000 1.154 544 K HN 0.814 nan 8.250 nan 0.000 0.439 545 Y N -1.188 119.135 120.300 0.038 0.000 2.581 545 Y HA 0.439 4.984 4.550 -0.007 0.000 0.345 545 Y C -1.321 174.592 175.900 0.021 0.000 1.036 545 Y CA -1.554 56.568 58.100 0.036 0.000 1.042 545 Y CB 1.144 39.626 38.460 0.037 0.000 1.289 545 Y HN 0.572 nan 8.280 nan 0.000 0.471 546 D N 3.399 123.859 120.400 0.100 0.000 2.274 546 D HA 0.358 4.992 4.640 -0.009 0.000 0.239 546 D C -1.917 174.424 176.300 0.068 0.000 1.104 546 D CA -2.440 51.543 54.000 -0.029 0.000 0.840 546 D CB 1.603 42.406 40.800 0.005 0.000 1.100 546 D HN 0.479 nan 8.370 nan 0.000 0.477 547 P HA 0.105 nan 4.420 nan 0.000 0.255 547 P C -0.570 176.759 177.300 0.048 0.000 1.248 547 P CA 0.120 63.271 63.100 0.085 0.000 0.807 547 P CB 0.124 31.844 31.700 0.032 0.000 1.150 548 N N -0.115 118.588 118.700 0.005 0.000 2.389 548 N HA 0.154 4.888 4.740 -0.009 0.000 0.260 548 N C 0.511 176.041 175.510 0.033 0.000 1.191 548 N CA -0.193 52.863 53.050 0.009 0.000 0.885 548 N CB 0.230 38.702 38.487 -0.026 0.000 1.162 548 N HN 0.094 nan 8.380 nan 0.000 0.512 549 K N 0.349 120.787 120.400 0.063 0.000 2.168 549 K HA 0.198 4.512 4.320 -0.009 0.000 0.258 549 K C 0.187 176.829 176.600 0.071 0.000 1.010 549 K CA -0.114 56.218 56.287 0.076 0.000 0.929 549 K CB 0.318 32.883 32.500 0.109 0.000 0.998 549 K HN 0.025 nan 8.250 nan 0.000 0.479 550 D N -0.524 119.920 120.400 0.074 0.000 2.407 550 D HA 0.126 4.761 4.640 -0.009 0.000 0.208 550 D C -0.602 175.728 176.300 0.050 0.000 1.083 550 D CA 0.415 54.449 54.000 0.056 0.000 0.844 550 D CB 0.653 41.482 40.800 0.049 0.000 0.967 550 D HN 0.646 nan 8.370 nan 0.000 0.506 551 D N -0.883 119.571 120.400 0.089 0.000 2.665 551 D HA 0.061 4.695 4.640 -0.009 0.000 0.287 551 D C -0.661 175.726 176.300 0.144 0.000 1.266 551 D CA -0.614 53.399 54.000 0.021 0.000 0.830 551 D CB 1.448 42.264 40.800 0.027 0.000 1.356 551 D HN -0.142 nan 8.370 nan 0.000 0.437 552 Y N -0.205 120.113 120.300 0.030 0.000 2.967 552 Y HA -0.253 4.291 4.550 -0.009 0.000 0.208 552 Y C 1.769 177.695 175.900 0.044 0.000 1.214 552 Y CA 0.941 59.061 58.100 0.033 0.000 0.915 552 Y CB -2.332 36.145 38.460 0.029 0.000 1.218 552 Y HN 0.304 nan 8.280 nan 0.000 0.472 553 T N -5.204 109.413 114.554 0.106 0.000 3.088 553 T HA 0.012 4.356 4.350 -0.009 0.000 0.259 553 T C 0.777 175.537 174.700 0.100 0.000 1.122 553 T CA 0.658 62.821 62.100 0.105 0.000 1.095 553 T CB -0.008 68.905 68.868 0.076 0.000 0.930 553 T HN 0.406 nan 8.240 nan 0.000 0.508 554 T N 3.214 117.823 114.554 0.091 0.000 2.930 554 T HA 0.353 4.698 4.350 -0.009 0.000 0.306 554 T C 0.377 175.121 174.700 0.072 0.000 1.045 554 T CA -0.297 61.851 62.100 0.079 0.000 1.134 554 T CB 0.300 69.215 68.868 0.078 0.000 0.961 554 T HN 0.313 nan 8.240 nan 0.000 0.545 555 I N 3.348 123.931 120.570 0.021 0.000 2.396 555 I HA 0.273 4.437 4.170 -0.009 0.000 0.289 555 I C 0.465 176.681 176.117 0.166 0.000 1.056 555 I CA -0.007 61.290 61.300 -0.004 0.000 1.365 555 I CB 0.431 38.267 38.000 -0.272 0.000 1.407 555 I HN 0.555 nan 8.210 nan 0.000 0.509 556 Q N 6.475 126.390 119.800 0.190 0.000 2.340 556 Q HA 0.445 4.779 4.340 -0.009 0.000 0.276 556 Q C -1.604 174.499 176.000 0.173 0.000 1.048 556 Q CA -0.763 55.148 55.803 0.180 0.000 0.832 556 Q CB 2.700 31.496 28.738 0.097 0.000 1.373 556 Q HN 0.665 nan 8.270 nan 0.000 0.409 557 Q N 1.541 121.400 119.800 0.098 0.000 2.289 557 Q HA 0.509 4.844 4.340 -0.009 0.000 0.270 557 Q C -1.735 174.251 176.000 -0.023 0.000 1.038 557 Q CA -0.424 55.429 55.803 0.083 0.000 0.812 557 Q CB 2.532 31.401 28.738 0.218 0.000 1.300 557 Q HN 0.654 nan 8.270 nan 0.000 0.427 558 T N 2.430 116.989 114.554 0.008 0.000 2.786 558 T HA 0.483 4.828 4.350 -0.009 0.000 0.283 558 T C -0.604 174.103 174.700 0.013 0.000 0.992 558 T CA -0.487 61.611 62.100 -0.004 0.000 0.954 558 T CB 1.172 70.038 68.868 -0.002 0.000 0.934 558 T HN 0.346 nan 8.240 nan 0.000 0.440 559 V N 3.528 123.453 119.914 0.019 0.000 2.539 559 V HA 0.657 4.772 4.120 -0.009 0.000 0.292 559 V C 0.256 176.367 176.094 0.028 0.000 1.045 559 V CA -0.590 61.725 62.300 0.025 0.000 0.945 559 V CB 1.731 33.565 31.823 0.018 0.000 0.993 559 V HN 1.005 nan 8.190 nan 0.000 0.464 560 T N 5.201 119.762 114.554 0.012 0.000 2.921 560 T HA 0.520 4.864 4.350 -0.009 0.000 0.297 560 T C -0.603 174.086 174.700 -0.018 0.000 1.013 560 T CA -0.365 61.736 62.100 0.001 0.000 0.990 560 T CB 1.547 70.407 68.868 -0.013 0.000 1.023 560 T HN 0.659 nan 8.240 nan 0.000 0.447 561 M N 3.380 122.966 119.600 -0.023 0.000 2.227 561 M HA 0.462 4.936 4.480 -0.009 0.000 0.335 561 M C -0.891 175.378 176.300 -0.051 0.000 1.053 561 M CA -0.507 54.764 55.300 -0.048 0.000 0.973 561 M CB 1.465 34.029 32.600 -0.060 0.000 1.623 561 M HN 0.588 nan 8.290 nan 0.000 0.434 562 Q N 3.387 123.143 119.800 -0.073 0.000 2.342 562 Q HA 0.659 4.993 4.340 -0.009 0.000 0.267 562 Q C -1.545 174.422 176.000 -0.056 0.000 1.038 562 Q CA -0.436 55.304 55.803 -0.105 0.000 0.832 562 Q CB 2.221 30.824 28.738 -0.226 0.000 1.323 562 Q HN 0.851 nan 8.270 nan 0.000 0.448 563 T N -0.710 113.844 114.554 -0.000 0.000 2.883 563 T HA 0.489 4.833 4.350 -0.009 0.000 0.301 563 T C -0.635 174.171 174.700 0.178 0.000 1.158 563 T CA -0.697 61.444 62.100 0.068 0.000 1.007 563 T CB 1.702 70.608 68.868 0.063 0.000 1.186 563 T HN 0.383 nan 8.240 nan 0.000 0.499 564 T N 2.557 117.224 114.554 0.188 0.000 2.733 564 T HA 0.405 4.749 4.350 -0.009 0.000 0.294 564 T C 1.155 175.923 174.700 0.114 0.000 0.956 564 T CA -0.519 61.712 62.100 0.218 0.000 0.987 564 T CB 0.169 69.144 68.868 0.178 0.000 0.920 564 T HN 0.718 nan 8.240 nan 0.000 0.470 565 I N 0.862 121.489 120.570 0.094 0.000 3.956 565 I HA 0.446 4.610 4.170 -0.009 0.000 0.333 565 I C 0.229 176.356 176.117 0.016 0.000 1.302 565 I CA -0.280 61.047 61.300 0.047 0.000 1.122 565 I CB -0.200 37.825 38.000 0.042 0.000 1.013 565 I HN 0.375 nan 8.210 nan 0.000 0.405 566 N N 0.262 118.965 118.700 0.004 0.000 2.549 566 N HA 0.465 5.200 4.740 -0.009 0.000 0.290 566 N C 0.740 176.237 175.510 -0.022 0.000 1.122 566 N CA 0.612 53.652 53.050 -0.016 0.000 0.885 566 N CB 1.367 39.834 38.487 -0.034 0.000 1.455 566 N HN 0.131 nan 8.380 nan 0.000 0.521 567 E N 1.308 121.501 120.200 -0.010 0.000 2.418 567 E HA -0.066 4.278 4.350 -0.009 0.000 0.197 567 E C 1.315 177.904 176.600 -0.019 0.000 1.026 567 E CA 1.656 58.051 56.400 -0.009 0.000 0.862 567 E CB -1.012 28.688 29.700 0.001 0.000 0.799 567 E HN 0.719 nan 8.360 nan 0.000 0.518 568 Y N 0.334 120.620 120.300 -0.024 0.000 2.503 568 Y HA 0.237 4.781 4.550 -0.009 0.000 0.278 568 Y C 2.763 178.639 175.900 -0.040 0.000 1.111 568 Y CA 1.798 59.882 58.100 -0.026 0.000 1.270 568 Y CB -0.047 38.401 38.460 -0.021 0.000 1.063 568 Y HN 0.516 nan 8.280 nan 0.000 0.548 569 T N -5.525 108.996 114.554 -0.056 0.000 2.971 569 T HA 0.387 4.731 4.350 -0.009 0.000 0.252 569 T C 1.794 176.418 174.700 -0.127 0.000 1.022 569 T CA 0.782 62.834 62.100 -0.080 0.000 0.980 569 T CB -0.000 68.820 68.868 -0.080 0.000 1.044 569 T HN 1.739 nan 8.240 nan 0.000 0.501 570 G N 1.703 110.424 108.800 -0.131 0.000 2.184 570 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.264 570 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.264 570 G C -0.112 174.538 174.900 -0.416 0.000 0.975 570 G CA 0.433 45.414 45.100 -0.199 0.000 0.642 570 G HN 0.941 nan 8.290 nan 0.000 0.536 571 E N 0.354 120.360 120.200 -0.323 0.000 2.413 571 E HA 0.476 4.820 4.350 -0.009 0.000 0.263 571 E C 0.244 176.694 176.600 -0.251 0.000 1.015 571 E CA -0.403 55.777 56.400 -0.368 0.000 0.916 571 E CB 0.092 29.700 29.700 -0.154 0.000 0.947 571 E HN 0.516 nan 8.360 nan 0.000 0.440 572 F N 1.682 121.636 119.950 0.007 0.000 2.613 572 F HA 0.645 5.166 4.527 -0.009 0.000 0.314 572 F C -0.685 175.120 175.800 0.008 0.000 1.075 572 F CA -1.510 56.495 58.000 0.008 0.000 0.945 572 F CB 0.754 39.761 39.000 0.012 0.000 1.310 572 F HN 0.196 nan 8.300 nan 0.000 0.467 573 R N 0.509 121.159 120.500 0.250 0.000 2.711 573 R HA 0.703 5.037 4.340 -0.009 0.000 0.284 573 R C -0.585 175.749 176.300 0.057 0.000 0.968 573 R CA -0.582 55.595 56.100 0.128 0.000 0.924 573 R CB 2.160 32.511 30.300 0.085 0.000 1.162 573 R HN 1.010 nan 8.270 nan 0.000 0.465 574 T N -1.999 112.574 114.554 0.032 0.000 2.940 574 T HA 0.887 5.232 4.350 -0.009 0.000 0.288 574 T C -0.505 174.208 174.700 0.021 0.000 1.045 574 T CA -0.925 61.176 62.100 0.001 0.000 1.018 574 T CB 2.213 71.067 68.868 -0.022 0.000 1.151 574 T HN 0.607 nan 8.240 nan 0.000 0.529 575 A N 0.853 123.685 122.820 0.020 0.000 2.517 575 A HA 0.736 5.051 4.320 -0.009 0.000 0.297 575 A C -0.486 177.128 177.584 0.049 0.000 1.050 575 A CA -0.812 51.252 52.037 0.045 0.000 0.694 575 A CB 1.561 20.597 19.000 0.060 0.000 1.277 575 A HN 0.847 nan 8.150 nan 0.000 0.400 576 S N -0.046 115.692 115.700 0.064 0.000 2.638 576 S HA 0.916 5.381 4.470 -0.009 0.000 0.302 576 S C -1.534 173.152 174.600 0.143 0.000 1.096 576 S CA -0.397 57.843 58.200 0.068 0.000 0.953 576 S CB 1.413 64.621 63.200 0.014 0.000 1.107 576 S HN 0.687 nan 8.310 nan 0.000 0.503 577 Y N 1.092 121.357 120.300 -0.059 0.000 2.474 577 Y HA 0.295 4.839 4.550 -0.009 0.000 0.326 577 Y C -1.458 174.379 175.900 -0.105 0.000 1.160 577 Y CA -0.644 57.406 58.100 -0.083 0.000 1.056 577 Y CB 1.403 39.804 38.460 -0.100 0.000 1.330 577 Y HN 0.864 nan 8.280 nan 0.000 0.447 578 D N 2.476 122.840 120.400 -0.061 0.000 2.566 578 D HA 0.483 5.118 4.640 -0.009 0.000 0.254 578 D C -1.418 174.781 176.300 -0.169 0.000 1.090 578 D CA -0.740 53.202 54.000 -0.097 0.000 1.034 578 D CB 2.602 43.346 40.800 -0.093 0.000 1.434 578 D HN 0.441 nan 8.370 nan 0.000 0.509 579 N N -1.256 117.272 118.700 -0.287 0.000 2.525 579 N HA 0.483 5.217 4.740 -0.009 0.000 0.270 579 N C -1.460 173.898 175.510 -0.253 0.000 1.321 579 N CA -0.344 52.464 53.050 -0.402 0.000 0.797 579 N CB 2.347 40.289 38.487 -0.908 0.000 1.529 579 N HN 0.425 nan 8.380 nan 0.000 0.491 580 T N 1.131 115.645 114.554 -0.068 0.000 3.109 580 T HA 0.328 4.672 4.350 -0.009 0.000 0.311 580 T C -0.040 174.795 174.700 0.225 0.000 1.011 580 T CA -0.508 61.663 62.100 0.118 0.000 1.026 580 T CB 1.007 69.913 68.868 0.063 0.000 1.047 580 T HN 0.235 nan 8.240 nan 0.000 0.448 581 I N 3.236 123.992 120.570 0.311 0.000 2.741 581 I HA 0.339 4.503 4.170 -0.009 0.000 0.288 581 I C 0.676 176.909 176.117 0.192 0.000 1.192 581 I CA 0.294 61.733 61.300 0.232 0.000 1.426 581 I CB -0.312 37.730 38.000 0.070 0.000 1.367 581 I HN 0.776 nan 8.210 nan 0.000 0.563 582 A N 8.173 131.111 122.820 0.196 0.000 2.429 582 A HA 0.722 5.036 4.320 -0.009 0.000 0.289 582 A C -0.790 176.890 177.584 0.160 0.000 1.043 582 A CA -0.571 51.543 52.037 0.128 0.000 0.722 582 A CB 1.095 20.162 19.000 0.111 0.000 1.243 582 A HN 0.558 nan 8.150 nan 0.000 0.415 583 F N 0.281 120.292 119.950 0.103 0.000 2.740 583 F HA 0.941 5.463 4.527 -0.009 0.000 0.357 583 F C -0.008 175.907 175.800 0.191 0.000 1.141 583 F CA -1.250 56.821 58.000 0.117 0.000 1.044 583 F CB 1.473 40.505 39.000 0.053 0.000 1.430 583 F HN 0.486 nan 8.300 nan 0.000 0.518 584 S N -0.208 115.684 115.700 0.321 0.000 2.566 584 S HA 0.572 5.037 4.470 -0.009 0.000 0.273 584 S C -1.050 173.744 174.600 0.323 0.000 1.157 584 S CA -0.461 57.859 58.200 0.200 0.000 0.938 584 S CB 1.233 64.546 63.200 0.189 0.000 1.087 584 S HN 1.098 nan 8.310 nan 0.000 0.474 585 T N 1.467 116.174 114.554 0.256 0.000 2.902 585 T HA 0.763 5.107 4.350 -0.009 0.000 0.283 585 T C 0.111 174.895 174.700 0.140 0.000 1.009 585 T CA -0.563 61.675 62.100 0.230 0.000 1.051 585 T CB 1.383 70.392 68.868 0.234 0.000 0.999 585 T HN 0.387 nan 8.240 nan 0.000 0.474 586 S N 1.411 117.184 115.700 0.121 0.000 2.730 586 S HA 0.873 5.338 4.470 -0.009 0.000 0.284 586 S C -0.084 174.564 174.600 0.080 0.000 1.153 586 S CA -0.734 57.517 58.200 0.087 0.000 0.995 586 S CB 1.085 64.333 63.200 0.081 0.000 1.058 586 S HN 1.298 nan 8.310 nan 0.000 0.552 587 S N -0.971 114.768 115.700 0.066 0.000 2.611 587 S HA 0.729 5.194 4.470 -0.009 0.000 0.270 587 S C -0.972 173.651 174.600 0.040 0.000 1.131 587 S CA -0.751 57.485 58.200 0.061 0.000 0.826 587 S CB 1.132 64.366 63.200 0.057 0.000 1.095 587 S HN 1.170 nan 8.310 nan 0.000 0.461 588 G N 1.036 109.854 108.800 0.029 0.000 2.719 588 G HA2 0.576 4.530 3.960 -0.009 0.000 0.284 588 G HA3 0.576 4.530 3.960 -0.009 0.000 0.284 588 G C -1.182 173.696 174.900 -0.036 0.000 1.488 588 G CA -0.617 44.471 45.100 -0.020 0.000 1.139 588 G HN 0.952 nan 8.290 nan 0.000 0.552 589 Q N 1.318 121.095 119.800 -0.038 0.000 2.248 589 Q HA 0.890 5.224 4.340 -0.009 0.000 0.263 589 Q C 0.150 176.079 176.000 -0.119 0.000 1.007 589 Q CA -0.738 55.029 55.803 -0.060 0.000 0.877 589 Q CB 2.510 31.227 28.738 -0.035 0.000 1.315 589 Q HN 0.813 nan 8.270 nan 0.000 0.454 590 G N 0.162 108.880 108.800 -0.137 0.000 2.687 590 G HA2 0.645 4.600 3.960 -0.009 0.000 0.291 590 G HA3 0.645 4.600 3.960 -0.009 0.000 0.291 590 G C -1.819 173.006 174.900 -0.125 0.000 1.420 590 G CA -0.479 44.516 45.100 -0.176 0.000 0.796 590 G HN 0.986 nan 8.290 nan 0.000 0.485 591 Q N -1.907 117.838 119.800 -0.092 0.000 2.874 591 Q HA 0.664 4.998 4.340 -0.009 0.000 0.303 591 Q C -0.689 175.299 176.000 -0.020 0.000 0.876 591 Q CA -0.716 55.053 55.803 -0.058 0.000 0.765 591 Q CB 1.318 30.009 28.738 -0.079 0.000 1.478 591 Q HN 1.998 nan 8.270 nan 0.000 0.434 592 G N 0.205 108.936 108.800 -0.116 0.000 2.441 592 G HA2 0.449 4.404 3.960 -0.009 0.000 0.294 592 G HA3 0.449 4.404 3.960 -0.009 0.000 0.294 592 G C -2.098 172.742 174.900 -0.100 0.000 1.393 592 G CA -0.581 44.473 45.100 -0.076 0.000 0.796 592 G HN 0.548 nan 8.290 nan 0.000 0.494 593 D N -0.248 120.190 120.400 0.063 0.000 2.350 593 D HA 0.555 5.189 4.640 -0.009 0.000 0.245 593 D C 0.820 177.282 176.300 0.271 0.000 1.036 593 D CA -0.113 53.961 54.000 0.122 0.000 0.848 593 D CB 1.769 42.608 40.800 0.064 0.000 1.307 593 D HN 0.824 nan 8.370 nan 0.000 0.469 594 L N 1.291 122.670 121.223 0.261 0.000 2.453 594 L HA 0.219 4.553 4.340 -0.009 0.000 0.272 594 L C 1.097 177.980 176.870 0.022 0.000 1.182 594 L CA -0.685 54.214 54.840 0.098 0.000 0.858 594 L CB -0.754 41.322 42.059 0.029 0.000 1.120 594 L HN 0.629 nan 8.230 nan 0.000 0.474 595 c N 0.000 118.576 118.600 -0.040 0.000 2.653 595 c HA 0.000 4.565 4.570 -0.009 0.000 0.325 595 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 595 c CB 0.000 42.482 42.510 -0.047 0.000 2.134 595 c HN 0.000 nan 8.230 nan 0.000 0.568