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 1r17_1_A DATA FIRST_RESID 276 DATA SEQUENCE GSNVNHLIKV TDQSITEGYD DSDGIIKAHD AENLIYDVTF EVDDKVKSGD DATA SEQUENCE TMTVNIDKNT VPSDLTDSFA IPKIKDNSGE IIATGTYDNT NKQITYTFTD DATA SEQUENCE YVDKYENIKA 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 SSGQGQGDLP P 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 3.960 3.960 -0.000 0.000 0.244 276 G C 0.000 174.947 174.900 0.079 0.000 0.946 276 G CA 0.000 45.150 45.100 0.083 0.000 0.502 277 S N 0.619 116.376 115.700 0.095 0.000 2.732 277 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 277 S C -0.374 174.298 174.600 0.120 0.000 1.159 277 S CA -1.050 57.203 58.200 0.089 0.000 0.847 277 S CB 1.832 65.078 63.200 0.076 0.000 1.169 277 S HN 0.886 nan 8.310 nan 0.000 0.501 278 N N 0.329 119.092 118.700 0.105 0.000 2.447 278 N HA 0.185 4.925 4.740 -0.000 0.000 0.263 278 N C 0.301 175.941 175.510 0.216 0.000 1.226 278 N CA 0.137 53.265 53.050 0.130 0.000 0.906 278 N CB 0.689 39.223 38.487 0.078 0.000 1.060 278 N HN 0.917 nan 8.380 nan 0.000 0.468 279 V N 0.570 120.627 119.914 0.238 0.000 2.988 279 V HA 0.304 4.424 4.120 -0.000 0.000 0.356 279 V C 1.048 177.260 176.094 0.197 0.000 1.380 279 V CA -0.398 62.043 62.300 0.235 0.000 1.184 279 V CB -0.905 30.986 31.823 0.113 0.000 1.204 279 V HN 0.610 nan 8.190 nan 0.000 0.530 280 N N 2.296 121.137 118.700 0.235 0.000 2.137 280 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 280 N C 1.722 177.321 175.510 0.149 0.000 1.017 280 N CA 2.109 55.243 53.050 0.140 0.000 0.859 280 N CB -0.356 38.195 38.487 0.105 0.000 1.002 280 N HN 0.990 nan 8.380 nan 0.000 0.428 281 H N -0.556 118.528 119.070 0.023 0.000 2.545 281 H HA 0.069 4.625 4.556 -0.000 0.000 0.282 281 H C 1.346 176.688 175.328 0.023 0.000 1.020 281 H CA 0.471 56.531 56.048 0.020 0.000 1.243 281 H CB -0.043 29.731 29.762 0.019 0.000 1.377 281 H HN 0.207 nan 8.280 nan 0.000 0.581 282 L N 1.160 122.179 121.223 -0.339 0.000 2.667 282 L HA 0.228 4.568 4.340 -0.000 0.000 0.232 282 L C -0.288 176.528 176.870 -0.091 0.000 1.138 282 L CA -0.272 54.399 54.840 -0.282 0.000 0.921 282 L CB 0.460 42.296 42.059 -0.372 0.000 1.180 282 L HN 0.287 nan 8.230 nan 0.000 0.487 283 I N 1.237 121.789 120.570 -0.030 0.000 2.339 283 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 283 I C 0.173 176.316 176.117 0.044 0.000 0.994 283 I CA -0.150 61.162 61.300 0.021 0.000 1.191 283 I CB 1.469 39.431 38.000 -0.064 0.000 1.343 283 I HN 0.056 nan 8.210 nan 0.000 0.458 284 K N 6.653 127.112 120.400 0.098 0.000 2.292 284 K HA 0.439 4.759 4.320 -0.000 0.000 0.270 284 K C -1.083 175.605 176.600 0.148 0.000 1.062 284 K CA -0.440 55.904 56.287 0.094 0.000 0.916 284 K CB 1.047 33.590 32.500 0.071 0.000 1.166 284 K HN 0.373 nan 8.250 nan 0.000 0.458 285 V N 4.541 124.530 119.914 0.124 0.000 2.470 285 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 285 V C 1.384 177.546 176.094 0.113 0.000 1.040 285 V CA 0.140 62.532 62.300 0.153 0.000 1.008 285 V CB 0.916 32.809 31.823 0.116 0.000 0.990 285 V HN 0.999 nan 8.190 nan 0.000 0.477 286 T N 0.002 114.622 114.554 0.111 0.000 3.014 286 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 286 T C 0.205 174.941 174.700 0.060 0.000 1.060 286 T CA 0.229 62.371 62.100 0.071 0.000 1.040 286 T CB 0.240 69.140 68.868 0.054 0.000 0.971 286 T HN 0.606 nan 8.240 nan 0.000 0.497 287 D N -0.333 120.109 120.400 0.070 0.000 2.769 287 D HA 0.426 5.066 4.640 -0.000 0.000 0.219 287 D C -1.764 174.568 176.300 0.053 0.000 1.245 287 D CA -0.417 53.617 54.000 0.057 0.000 0.801 287 D CB 1.828 42.657 40.800 0.047 0.000 1.598 287 D HN 0.223 nan 8.370 nan 0.000 0.485 288 Q N 0.746 120.580 119.800 0.056 0.000 2.377 288 Q HA 0.726 5.066 4.340 -0.000 0.000 0.279 288 Q C -1.548 174.496 176.000 0.073 0.000 1.049 288 Q CA -1.039 54.803 55.803 0.066 0.000 0.825 288 Q CB 2.336 31.176 28.738 0.169 0.000 1.401 288 Q HN 0.492 nan 8.270 nan 0.000 0.404 289 S N 0.611 116.355 115.700 0.074 0.000 2.547 289 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 289 S C -1.306 173.325 174.600 0.052 0.000 1.150 289 S CA -0.739 57.493 58.200 0.053 0.000 0.850 289 S CB 0.975 64.184 63.200 0.016 0.000 1.118 289 S HN 0.534 nan 8.310 nan 0.000 0.461 290 I N 2.111 122.671 120.570 -0.016 0.000 2.410 290 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 290 I C -0.591 175.467 176.117 -0.097 0.000 1.009 290 I CA -0.330 60.894 61.300 -0.127 0.000 1.111 290 I CB 2.154 40.043 38.000 -0.185 0.000 1.262 290 I HN 0.696 nan 8.210 nan 0.000 0.443 291 T N 4.633 119.120 114.554 -0.113 0.000 2.841 291 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 291 T C -0.389 174.246 174.700 -0.108 0.000 1.000 291 T CA -0.789 61.260 62.100 -0.085 0.000 0.977 291 T CB 1.625 70.455 68.868 -0.063 0.000 0.979 291 T HN 0.437 nan 8.240 nan 0.000 0.446 292 E N 1.067 121.215 120.200 -0.087 0.000 2.338 292 E HA 0.305 4.655 4.350 -0.000 0.000 0.272 292 E C 1.279 177.802 176.600 -0.129 0.000 1.029 292 E CA -0.449 55.885 56.400 -0.111 0.000 0.872 292 E CB 0.895 30.554 29.700 -0.070 0.000 1.015 292 E HN 0.819 nan 8.360 nan 0.000 0.417 293 G N 2.917 111.573 108.800 -0.240 0.000 2.450 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 293 G C 0.173 175.010 174.900 -0.105 0.000 1.130 293 G CA 0.784 45.714 45.100 -0.283 0.000 0.760 293 G HN 0.472 nan 8.290 nan 0.000 0.557 294 Y N -0.979 119.308 120.300 -0.021 0.000 2.534 294 Y HA 0.376 4.926 4.550 0.000 0.000 0.329 294 Y C 0.475 176.366 175.900 -0.017 0.000 1.154 294 Y CA -1.320 56.771 58.100 -0.015 0.000 1.192 294 Y CB 1.828 40.284 38.460 -0.006 0.000 1.275 294 Y HN -0.108 nan 8.280 nan 0.000 0.491 295 D N -0.392 120.106 120.400 0.163 0.000 2.398 295 D HA -0.030 4.610 4.640 -0.000 0.000 0.210 295 D C 0.350 176.683 176.300 0.055 0.000 1.094 295 D CA 0.457 54.503 54.000 0.076 0.000 0.839 295 D CB 0.199 41.027 40.800 0.046 0.000 0.963 295 D HN 0.585 nan 8.370 nan 0.000 0.506 296 D N -0.115 120.323 120.400 0.064 0.000 2.424 296 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 296 D C 0.143 176.469 176.300 0.042 0.000 1.150 296 D CA -0.116 53.905 54.000 0.034 0.000 0.831 296 D CB -0.161 40.643 40.800 0.006 0.000 0.981 296 D HN -0.052 nan 8.370 nan 0.000 0.500 297 S N -0.865 114.871 115.700 0.059 0.000 2.686 297 S HA 0.179 4.649 4.470 -0.000 0.000 0.223 297 S C -0.862 173.757 174.600 0.032 0.000 0.885 297 S CA -0.906 57.322 58.200 0.048 0.000 1.115 297 S CB -0.612 62.630 63.200 0.071 0.000 1.459 297 S HN -0.145 nan 8.310 nan 0.000 0.444 298 D N 1.862 122.276 120.400 0.022 0.000 2.525 298 D HA 0.428 5.068 4.640 -0.000 0.000 0.235 298 D C 1.501 177.802 176.300 0.001 0.000 1.137 298 D CA 1.954 55.960 54.000 0.009 0.000 0.868 298 D CB 0.008 40.812 40.800 0.007 0.000 1.180 298 D HN 0.657 nan 8.370 nan 0.000 0.465 299 G N 1.270 110.066 108.800 -0.007 0.000 2.234 299 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 299 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 299 G C 0.263 175.152 174.900 -0.019 0.000 0.987 299 G CA -0.062 45.031 45.100 -0.012 0.000 0.625 299 G HN 0.520 nan 8.290 nan 0.000 0.532 300 I N 1.537 122.097 120.570 -0.016 0.000 2.498 300 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 300 I C -0.373 175.725 176.117 -0.031 0.000 1.032 300 I CA -1.175 60.108 61.300 -0.027 0.000 1.073 300 I CB 1.809 39.800 38.000 -0.015 0.000 1.251 300 I HN -0.169 nan 8.210 nan 0.000 0.426 301 I N 6.359 126.892 120.570 -0.061 0.000 2.307 301 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 301 I C 0.228 176.302 176.117 -0.071 0.000 1.021 301 I CA -0.726 60.534 61.300 -0.067 0.000 1.224 301 I CB 1.104 39.057 38.000 -0.080 0.000 1.376 301 I HN 0.411 nan 8.210 nan 0.000 0.470 302 K N 6.165 126.563 120.400 -0.003 0.000 2.155 302 K HA 0.266 4.586 4.320 -0.000 0.000 0.240 302 K C 1.204 177.847 176.600 0.072 0.000 1.193 302 K CA -0.131 56.183 56.287 0.046 0.000 1.104 302 K CB 0.640 33.230 32.500 0.150 0.000 1.558 302 K HN 0.664 nan 8.250 nan 0.000 0.313 303 A N 1.554 124.366 122.820 -0.013 0.000 1.948 303 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 303 A C 1.339 179.055 177.584 0.220 0.000 1.177 303 A CA 1.414 53.496 52.037 0.076 0.000 0.636 303 A CB -0.422 18.598 19.000 0.033 0.000 0.815 303 A HN 0.559 nan 8.150 nan 0.000 0.449 304 H N -0.552 118.656 119.070 0.230 0.000 2.547 304 H HA 0.107 4.663 4.556 0.000 0.000 0.266 304 H C 0.138 175.559 175.328 0.155 0.000 0.988 304 H CA 0.654 56.817 56.048 0.193 0.000 1.147 304 H CB 0.156 30.044 29.762 0.210 0.000 1.365 304 H HN 0.438 nan 8.280 nan 0.000 0.589 305 D N -0.460 120.113 120.400 0.289 0.000 2.440 305 D HA 0.283 4.923 4.640 -0.000 0.000 0.216 305 D C 1.049 177.554 176.300 0.341 0.000 1.150 305 D CA 0.512 54.679 54.000 0.277 0.000 0.832 305 D CB 0.369 41.349 40.800 0.300 0.000 0.992 305 D HN 0.190 nan 8.370 nan 0.000 0.502 306 A N 0.976 123.954 122.820 0.263 0.000 2.860 306 A HA -0.284 4.036 4.320 -0.000 0.000 0.267 306 A C 0.543 178.248 177.584 0.200 0.000 1.421 306 A CA 0.815 52.991 52.037 0.231 0.000 0.831 306 A CB -2.301 16.817 19.000 0.198 0.000 1.041 306 A HN 0.329 nan 8.150 nan 0.000 0.623 307 E N 0.882 121.096 120.200 0.023 0.000 2.324 307 E HA 0.282 4.632 4.350 -0.000 0.000 0.271 307 E C 0.593 177.065 176.600 -0.214 0.000 1.028 307 E CA -0.008 56.112 56.400 -0.467 0.000 0.890 307 E CB 0.335 29.773 29.700 -0.437 0.000 1.004 307 E HN 0.708 nan 8.360 nan 0.000 0.431 308 N N 4.428 122.907 118.700 -0.369 0.000 2.476 308 N HA 0.263 5.003 4.740 -0.000 0.000 0.276 308 N C -0.846 174.458 175.510 -0.343 0.000 1.204 308 N CA -0.535 52.226 53.050 -0.481 0.000 0.974 308 N CB 0.810 38.844 38.487 -0.756 0.000 1.204 308 N HN 0.359 nan 8.380 nan 0.000 0.543 309 L N 0.762 121.800 121.223 -0.309 0.000 2.305 309 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 309 L C -0.381 176.350 176.870 -0.232 0.000 1.013 309 L CA -0.692 54.023 54.840 -0.208 0.000 0.819 309 L CB 1.014 43.019 42.059 -0.089 0.000 1.227 309 L HN 0.428 nan 8.230 nan 0.000 0.417 310 I N 3.702 124.144 120.570 -0.214 0.000 2.321 310 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 310 I C -0.925 175.096 176.117 -0.160 0.000 0.998 310 I CA -0.649 60.550 61.300 -0.168 0.000 1.227 310 I CB 1.179 39.104 38.000 -0.125 0.000 1.368 310 I HN 0.414 nan 8.210 nan 0.000 0.466 311 Y N 6.024 126.133 120.300 -0.318 0.000 2.385 311 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 311 Y C -0.864 174.931 175.900 -0.175 0.000 0.965 311 Y CA -1.213 56.682 58.100 -0.341 0.000 1.180 311 Y CB 0.794 39.021 38.460 -0.388 0.000 1.139 311 Y HN 0.546 nan 8.280 nan 0.000 0.502 312 D N 4.544 124.754 120.400 -0.318 0.000 2.217 312 D HA 0.554 5.194 4.640 -0.000 0.000 0.243 312 D C -1.444 174.534 176.300 -0.537 0.000 1.054 312 D CA -0.232 53.542 54.000 -0.376 0.000 0.838 312 D CB 2.146 42.929 40.800 -0.028 0.000 1.162 312 D HN 0.383 nan 8.370 nan 0.000 0.472 313 V N 1.968 121.480 119.914 -0.670 0.000 2.851 313 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 313 V C -1.290 174.659 176.094 -0.242 0.000 1.129 313 V CA -0.211 61.853 62.300 -0.393 0.000 0.932 313 V CB 2.298 33.859 31.823 -0.437 0.000 1.024 313 V HN 0.599 nan 8.190 nan 0.000 0.426 314 T N 7.480 122.041 114.554 0.012 0.000 2.841 314 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 314 T C -0.960 173.805 174.700 0.109 0.000 1.000 314 T CA -0.152 61.962 62.100 0.024 0.000 0.977 314 T CB 1.102 70.021 68.868 0.086 0.000 0.979 314 T HN 0.859 nan 8.240 nan 0.000 0.446 315 F N -0.417 119.527 119.950 -0.011 0.000 2.645 315 F HA 0.787 5.314 4.527 -0.000 0.000 0.310 315 F C -0.727 175.077 175.800 0.008 0.000 1.102 315 F CA -1.348 56.653 58.000 0.001 0.000 0.952 315 F CB 1.299 40.300 39.000 0.003 0.000 1.326 315 F HN 0.336 nan 8.300 nan 0.000 0.456 316 E N 1.160 121.511 120.200 0.252 0.000 2.179 316 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 316 E C -1.415 175.316 176.600 0.218 0.000 0.945 316 E CA -1.153 55.332 56.400 0.143 0.000 0.792 316 E CB 2.554 32.301 29.700 0.079 0.000 1.125 316 E HN 0.527 nan 8.360 nan 0.000 0.397 317 V N 3.740 123.737 119.914 0.140 0.000 2.347 317 V HA 0.061 4.181 4.120 -0.000 0.000 0.280 317 V C 0.218 176.298 176.094 -0.022 0.000 1.021 317 V CA -0.731 61.610 62.300 0.069 0.000 0.847 317 V CB 1.316 33.139 31.823 -0.000 0.000 0.990 317 V HN 0.732 nan 8.190 nan 0.000 0.444 318 D N 3.372 123.741 120.400 -0.052 0.000 2.449 318 D HA -0.059 4.581 4.640 -0.000 0.000 0.236 318 D C 0.522 176.775 176.300 -0.078 0.000 1.149 318 D CA -0.157 53.805 54.000 -0.062 0.000 0.878 318 D CB 1.217 41.965 40.800 -0.088 0.000 1.198 318 D HN 0.548 nan 8.370 nan 0.000 0.446 319 D N 3.062 123.432 120.400 -0.051 0.000 2.263 319 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 319 D C 1.806 178.072 176.300 -0.056 0.000 0.971 319 D CA 1.144 55.116 54.000 -0.046 0.000 0.867 319 D CB -0.028 40.755 40.800 -0.028 0.000 0.929 319 D HN 0.585 nan 8.370 nan 0.000 0.492 320 K N 0.728 121.091 120.400 -0.062 0.000 2.283 320 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 320 K C 1.255 177.815 176.600 -0.067 0.000 1.048 320 K CA 0.359 56.613 56.287 -0.055 0.000 0.948 320 K CB -0.871 31.598 32.500 -0.053 0.000 0.742 320 K HN 0.081 nan 8.250 nan 0.000 0.458 321 V N 2.547 122.392 119.914 -0.115 0.000 2.599 321 V HA 0.117 4.237 4.120 -0.000 0.000 0.300 321 V C 0.424 176.451 176.094 -0.111 0.000 1.034 321 V CA 0.080 62.286 62.300 -0.157 0.000 1.115 321 V CB 0.587 32.193 31.823 -0.361 0.000 0.934 321 V HN 0.784 nan 8.190 nan 0.000 0.485 322 K N 2.667 123.045 120.400 -0.037 0.000 2.352 322 K HA 0.670 4.990 4.320 -0.000 0.000 0.240 322 K C -0.153 176.500 176.600 0.088 0.000 1.017 322 K CA -0.665 55.633 56.287 0.019 0.000 0.851 322 K CB 1.477 33.997 32.500 0.033 0.000 1.261 322 K HN 0.395 nan 8.250 nan 0.000 0.451 323 S N -0.590 115.177 115.700 0.111 0.000 2.552 323 S HA 0.301 4.771 4.470 -0.000 0.000 0.289 323 S C 1.093 175.786 174.600 0.156 0.000 1.304 323 S CA 1.405 59.701 58.200 0.161 0.000 1.063 323 S CB -0.780 62.498 63.200 0.129 0.000 0.848 323 S HN 1.090 nan 8.310 nan 0.000 0.499 324 G N 4.224 113.138 108.800 0.191 0.000 2.258 324 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 324 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 324 G C -0.126 174.881 174.900 0.177 0.000 1.006 324 G CA 0.144 45.334 45.100 0.151 0.000 0.620 324 G HN 0.701 nan 8.290 nan 0.000 0.511 325 D N 1.573 122.120 120.400 0.246 0.000 2.368 325 D HA 0.519 5.159 4.640 -0.000 0.000 0.240 325 D C 1.066 177.574 176.300 0.347 0.000 1.169 325 D CA 1.383 55.548 54.000 0.277 0.000 0.906 325 D CB 1.111 42.072 40.800 0.268 0.000 1.187 325 D HN 0.633 nan 8.370 nan 0.000 0.435 326 T N -2.310 112.394 114.554 0.250 0.000 2.906 326 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 326 T C -0.131 174.667 174.700 0.164 0.000 1.075 326 T CA -1.031 61.153 62.100 0.141 0.000 1.005 326 T CB 1.506 70.414 68.868 0.067 0.000 1.136 326 T HN 0.474 nan 8.240 nan 0.000 0.498 327 M N 0.185 119.825 119.600 0.068 0.000 2.618 327 M HA 0.777 5.257 4.480 -0.000 0.000 0.281 327 M C -0.928 175.393 176.300 0.035 0.000 1.267 327 M CA -0.827 54.513 55.300 0.067 0.000 0.845 327 M CB 2.341 34.976 32.600 0.059 0.000 1.732 327 M HN 0.804 nan 8.290 nan 0.000 0.461 328 T N -0.610 113.959 114.554 0.025 0.000 2.930 328 T HA 0.873 5.223 4.350 -0.000 0.000 0.290 328 T C -0.855 173.878 174.700 0.055 0.000 1.052 328 T CA -0.788 61.334 62.100 0.037 0.000 1.017 328 T CB 1.973 70.853 68.868 0.019 0.000 1.137 328 T HN 0.660 nan 8.240 nan 0.000 0.511 329 V N 1.587 121.561 119.914 0.100 0.000 2.808 329 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 329 V C -1.194 174.978 176.094 0.130 0.000 1.099 329 V CA -1.006 61.390 62.300 0.160 0.000 0.920 329 V CB 2.080 34.062 31.823 0.265 0.000 1.014 329 V HN 1.016 nan 8.190 nan 0.000 0.425 330 N N 3.289 122.047 118.700 0.098 0.000 2.284 330 N HA 0.762 5.502 4.740 -0.000 0.000 0.300 330 N C -0.674 174.773 175.510 -0.105 0.000 1.047 330 N CA -0.686 52.366 53.050 0.003 0.000 0.821 330 N CB 2.233 40.688 38.487 -0.054 0.000 1.337 330 N HN 0.789 nan 8.380 nan 0.000 0.482 331 I N -2.590 117.883 120.570 -0.161 0.000 2.793 331 I HA 0.583 4.753 4.170 -0.000 0.000 0.313 331 I C -0.026 175.684 176.117 -0.679 0.000 0.998 331 I CA -0.981 60.008 61.300 -0.519 0.000 1.140 331 I CB 1.198 39.086 38.000 -0.187 0.000 1.327 331 I HN 0.341 nan 8.210 nan 0.000 0.491 332 D N 2.311 122.009 120.400 -1.171 0.000 2.472 332 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 332 D C 0.756 176.873 176.300 -0.304 0.000 1.141 332 D CA 0.133 53.757 54.000 -0.627 0.000 0.875 332 D CB 0.943 41.422 40.800 -0.535 0.000 1.192 332 D HN 0.487 nan 8.370 nan 0.000 0.450 333 K N 2.092 122.378 120.400 -0.192 0.000 2.515 333 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 333 K C 0.353 176.908 176.600 -0.076 0.000 1.038 333 K CA 0.651 56.873 56.287 -0.109 0.000 0.967 333 K CB -0.182 32.266 32.500 -0.087 0.000 0.780 333 K HN 0.462 nan 8.250 nan 0.000 0.483 334 N N 0.657 119.307 118.700 -0.083 0.000 2.235 334 N HA -0.032 4.708 4.740 -0.000 0.000 0.209 334 N C -0.250 175.250 175.510 -0.017 0.000 1.122 334 N CA 0.063 53.088 53.050 -0.041 0.000 0.845 334 N CB 0.828 39.294 38.487 -0.034 0.000 1.004 334 N HN 0.156 nan 8.380 nan 0.000 0.499 335 T N -2.518 112.014 114.554 -0.036 0.000 2.907 335 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 335 T C -0.464 174.255 174.700 0.031 0.000 1.066 335 T CA -0.867 61.236 62.100 0.005 0.000 1.012 335 T CB 1.693 70.553 68.868 -0.013 0.000 1.184 335 T HN -0.140 nan 8.240 nan 0.000 0.522 336 V N -2.228 117.720 119.914 0.056 0.000 3.114 336 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 336 V C -2.653 173.398 176.094 -0.072 0.000 1.168 336 V CA -2.477 59.849 62.300 0.042 0.000 1.015 336 V CB 1.454 33.341 31.823 0.107 0.000 1.050 336 V HN 0.595 nan 8.190 nan 0.000 0.433 337 P HA 0.010 nan 4.420 nan 0.000 0.216 337 P C 0.480 177.552 177.300 -0.379 0.000 1.153 337 P CA 1.433 64.199 63.100 -0.556 0.000 0.848 337 P CB 0.261 31.203 31.700 -1.263 0.000 0.787 338 S N -1.470 114.016 115.700 -0.355 0.000 2.594 338 S HA 0.265 4.735 4.470 -0.000 0.000 0.296 338 S C 0.436 175.065 174.600 0.049 0.000 1.124 338 S CA -0.637 57.520 58.200 -0.071 0.000 1.011 338 S CB 0.928 64.063 63.200 -0.108 0.000 1.016 338 S HN -0.141 nan 8.310 nan 0.000 0.485 339 D N 3.828 124.215 120.400 -0.022 0.000 2.103 339 D HA -0.014 4.626 4.640 -0.000 0.000 0.199 339 D C 1.441 177.744 176.300 0.006 0.000 0.978 339 D CA 1.505 55.489 54.000 -0.026 0.000 0.829 339 D CB -0.021 40.656 40.800 -0.206 0.000 0.981 339 D HN 0.628 nan 8.370 nan 0.000 0.464 340 L N -0.369 120.826 121.223 -0.046 0.000 2.558 340 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 340 L C 0.663 177.548 176.870 0.026 0.000 1.128 340 L CA 0.446 55.277 54.840 -0.014 0.000 0.868 340 L CB -0.287 41.736 42.059 -0.059 0.000 1.006 340 L HN 0.145 nan 8.230 nan 0.000 0.454 341 T N -5.909 108.692 114.554 0.078 0.000 2.906 341 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 341 T C -0.145 174.702 174.700 0.245 0.000 1.075 341 T CA -0.716 61.459 62.100 0.126 0.000 1.005 341 T CB 2.537 71.477 68.868 0.120 0.000 1.136 341 T HN -0.187 nan 8.240 nan 0.000 0.498 342 D N 0.379 120.865 120.400 0.144 0.000 2.441 342 D HA 0.239 4.879 4.640 -0.000 0.000 0.210 342 D C 0.160 176.285 176.300 -0.292 0.000 1.102 342 D CA 0.125 54.175 54.000 0.084 0.000 0.840 342 D CB 0.861 41.693 40.800 0.054 0.000 0.990 342 D HN 0.505 nan 8.370 nan 0.000 0.505 343 S N 0.496 116.059 115.700 -0.229 0.000 2.456 343 S HA 0.646 5.116 4.470 -0.000 0.000 0.316 343 S C -1.154 173.297 174.600 -0.248 0.000 1.089 343 S CA -0.664 57.312 58.200 -0.373 0.000 1.101 343 S CB 0.007 63.116 63.200 -0.153 0.000 0.995 343 S HN 0.080 nan 8.310 nan 0.000 0.468 344 F N 1.210 121.155 119.950 -0.008 0.000 2.744 344 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 344 F C -0.707 175.086 175.800 -0.013 0.000 1.144 344 F CA -1.483 56.505 58.000 -0.021 0.000 0.938 344 F CB 0.689 39.665 39.000 -0.040 0.000 1.292 344 F HN 0.548 nan 8.300 nan 0.000 0.444 345 A N 2.379 125.345 122.820 0.244 0.000 2.290 345 A HA 0.744 5.064 4.320 -0.000 0.000 0.310 345 A C -0.634 177.055 177.584 0.174 0.000 1.202 345 A CA -0.647 51.482 52.037 0.154 0.000 0.837 345 A CB 0.331 19.385 19.000 0.090 0.000 1.139 345 A HN 0.618 nan 8.150 nan 0.000 0.509 346 I N 4.228 124.881 120.570 0.138 0.000 2.441 346 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 346 I C -1.685 174.490 176.117 0.096 0.000 1.049 346 I CA -1.997 59.361 61.300 0.096 0.000 1.381 346 I CB 0.635 38.639 38.000 0.007 0.000 1.409 346 I HN 0.498 nan 8.210 nan 0.000 0.523 347 P HA 0.060 nan 4.420 nan 0.000 0.265 347 P C -0.512 176.913 177.300 0.207 0.000 1.193 347 P CA -0.119 63.065 63.100 0.140 0.000 0.765 347 P CB 0.652 32.425 31.700 0.121 0.000 0.823 348 K N 2.607 123.092 120.400 0.140 0.000 2.202 348 K HA 0.353 4.673 4.320 -0.000 0.000 0.264 348 K C 0.354 177.000 176.600 0.077 0.000 1.010 348 K CA -0.572 55.800 56.287 0.142 0.000 0.940 348 K CB 0.541 33.085 32.500 0.073 0.000 0.983 348 K HN 0.450 nan 8.250 nan 0.000 0.475 349 I N 3.231 123.809 120.570 0.014 0.000 2.297 349 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 349 I C -0.086 175.950 176.117 -0.135 0.000 1.033 349 I CA -0.280 60.956 61.300 -0.107 0.000 1.253 349 I CB 0.679 38.546 38.000 -0.222 0.000 1.396 349 I HN 0.349 nan 8.210 nan 0.000 0.476 350 K N 4.717 125.043 120.400 -0.124 0.000 2.267 350 K HA 0.368 4.688 4.320 -0.000 0.000 0.246 350 K C -0.798 175.701 176.600 -0.169 0.000 0.954 350 K CA -0.954 55.245 56.287 -0.146 0.000 0.824 350 K CB 1.905 34.363 32.500 -0.070 0.000 1.167 350 K HN 0.530 nan 8.250 nan 0.000 0.431 351 D N 0.056 120.337 120.400 -0.199 0.000 2.478 351 D HA 0.045 4.685 4.640 -0.000 0.000 0.269 351 D C 0.301 176.557 176.300 -0.073 0.000 1.232 351 D CA -0.363 53.548 54.000 -0.148 0.000 1.059 351 D CB 0.404 41.117 40.800 -0.144 0.000 1.104 351 D HN 0.273 nan 8.370 nan 0.000 0.566 352 N N -1.093 117.577 118.700 -0.049 0.000 2.609 352 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 352 N C 1.084 176.589 175.510 -0.008 0.000 1.157 352 N CA 0.700 53.734 53.050 -0.026 0.000 0.918 352 N CB -0.153 38.321 38.487 -0.022 0.000 0.978 352 N HN 0.523 nan 8.380 nan 0.000 0.448 353 S N -2.075 113.625 115.700 0.000 0.000 2.524 353 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 353 S C 1.416 176.030 174.600 0.022 0.000 0.986 353 S CA 0.421 58.634 58.200 0.022 0.000 0.911 353 S CB 0.711 63.938 63.200 0.045 0.000 0.805 353 S HN 0.300 nan 8.310 nan 0.000 0.501 354 G N 0.983 109.786 108.800 0.005 0.000 2.213 354 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 354 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 354 G C -0.249 174.657 174.900 0.009 0.000 0.992 354 G CA -0.158 44.946 45.100 0.006 0.000 0.632 354 G HN 0.557 nan 8.290 nan 0.000 0.511 355 E N 0.494 120.710 120.200 0.026 0.000 2.414 355 E HA 0.303 4.653 4.350 -0.000 0.000 0.263 355 E C 0.485 177.054 176.600 -0.051 0.000 1.000 355 E CA 0.041 56.477 56.400 0.060 0.000 0.914 355 E CB 0.802 30.625 29.700 0.205 0.000 0.948 355 E HN 0.439 nan 8.360 nan 0.000 0.444 356 I N 4.632 125.198 120.570 -0.007 0.000 2.379 356 I HA -0.006 4.164 4.170 -0.000 0.000 0.290 356 I C 1.223 177.266 176.117 -0.124 0.000 1.063 356 I CA 0.075 61.343 61.300 -0.054 0.000 1.351 356 I CB 0.455 38.467 38.000 0.021 0.000 1.410 356 I HN 0.556 nan 8.210 nan 0.000 0.505 357 I N 5.324 125.719 120.570 -0.292 0.000 2.585 357 I HA 0.161 4.331 4.170 -0.000 0.000 0.254 357 I C 1.003 177.136 176.117 0.026 0.000 1.129 357 I CA 0.490 61.589 61.300 -0.335 0.000 1.455 357 I CB 0.142 37.825 38.000 -0.528 0.000 1.111 357 I HN 0.681 nan 8.210 nan 0.000 0.433 358 A N 0.178 122.993 122.820 -0.009 0.000 2.605 358 A HA 0.626 4.946 4.320 -0.000 0.000 0.294 358 A C -0.518 177.147 177.584 0.134 0.000 1.062 358 A CA -0.432 51.619 52.037 0.023 0.000 0.682 358 A CB 1.017 19.904 19.000 -0.188 0.000 1.278 358 A HN 0.091 nan 8.150 nan 0.000 0.410 359 T N -0.770 113.879 114.554 0.158 0.000 2.887 359 T HA 0.830 5.180 4.350 -0.000 0.000 0.288 359 T C 0.125 174.835 174.700 0.018 0.000 1.021 359 T CA -0.097 62.082 62.100 0.132 0.000 1.000 359 T CB 1.812 70.712 68.868 0.054 0.000 1.034 359 T HN 1.802 nan 8.240 nan 0.000 0.467 360 G N 0.843 109.516 108.800 -0.212 0.000 2.498 360 G HA2 0.739 4.699 3.960 -0.000 0.000 0.312 360 G HA3 0.739 4.699 3.960 -0.000 0.000 0.312 360 G C -0.632 174.102 174.900 -0.276 0.000 1.230 360 G CA -0.866 43.875 45.100 -0.598 0.000 0.968 360 G HN 1.116 nan 8.290 nan 0.000 0.481 361 T N -2.230 112.188 114.554 -0.227 0.000 2.906 361 T HA 0.629 4.979 4.350 -0.000 0.000 0.295 361 T C -1.402 173.299 174.700 0.002 0.000 1.061 361 T CA -0.733 61.322 62.100 -0.076 0.000 1.000 361 T CB 1.986 70.813 68.868 -0.068 0.000 1.103 361 T HN 0.592 nan 8.240 nan 0.000 0.486 362 Y N 1.180 121.451 120.300 -0.049 0.000 2.393 362 Y HA 0.545 5.095 4.550 0.000 0.000 0.341 362 Y C -0.968 174.929 175.900 -0.005 0.000 0.988 362 Y CA -0.745 57.362 58.100 0.012 0.000 1.078 362 Y CB 1.697 40.259 38.460 0.170 0.000 1.203 362 Y HN 0.785 nan 8.280 nan 0.000 0.453 363 D N 4.594 124.534 120.400 -0.767 0.000 2.414 363 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 363 D C 0.281 176.050 176.300 -0.884 0.000 1.070 363 D CA -0.391 53.252 54.000 -0.594 0.000 0.839 363 D CB 0.585 41.184 40.800 -0.335 0.000 1.079 363 D HN 0.918 nan 8.370 nan 0.000 0.521 364 N N 1.307 119.684 118.700 -0.538 0.000 2.381 364 N HA -0.204 4.536 4.740 -0.000 0.000 0.182 364 N C 1.372 176.803 175.510 -0.132 0.000 1.025 364 N CA 1.084 53.999 53.050 -0.225 0.000 0.888 364 N CB -0.054 38.475 38.487 0.070 0.000 0.965 364 N HN 0.355 nan 8.380 nan 0.000 0.438 365 T N -0.545 113.921 114.554 -0.148 0.000 2.867 365 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 365 T C 1.275 175.916 174.700 -0.098 0.000 1.057 365 T CA 1.291 63.334 62.100 -0.096 0.000 1.136 365 T CB -0.366 68.451 68.868 -0.085 0.000 0.874 365 T HN 0.468 nan 8.240 nan 0.000 0.466 366 N N -0.467 118.149 118.700 -0.140 0.000 2.238 366 N HA 0.185 4.925 4.740 -0.000 0.000 0.235 366 N C -0.297 175.142 175.510 -0.117 0.000 1.209 366 N CA -0.452 52.531 53.050 -0.113 0.000 0.879 366 N CB 0.143 38.569 38.487 -0.103 0.000 1.136 366 N HN 0.115 nan 8.380 nan 0.000 0.517 367 K N 0.230 120.545 120.400 -0.142 0.000 3.156 367 K HA -0.263 4.057 4.320 -0.000 0.000 0.266 367 K C -0.726 175.871 176.600 -0.005 0.000 0.966 367 K CA 0.679 56.958 56.287 -0.013 0.000 0.719 367 K CB -1.672 30.857 32.500 0.048 0.000 1.333 367 K HN 0.739 nan 8.250 nan 0.000 0.468 368 Q N 0.170 119.865 119.800 -0.175 0.000 2.353 368 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 368 Q C -0.748 175.224 176.000 -0.047 0.000 1.045 368 Q CA -0.873 54.889 55.803 -0.068 0.000 0.811 368 Q CB 1.191 29.877 28.738 -0.087 0.000 1.305 368 Q HN 0.317 nan 8.270 nan 0.000 0.447 369 I N 2.320 122.934 120.570 0.073 0.000 2.392 369 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 369 I C -0.441 175.651 176.117 -0.043 0.000 0.985 369 I CA -0.509 60.818 61.300 0.045 0.000 1.221 369 I CB 2.153 40.199 38.000 0.075 0.000 1.366 369 I HN 0.541 nan 8.210 nan 0.000 0.467 370 T N 5.116 119.594 114.554 -0.126 0.000 2.786 370 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 370 T C -0.882 173.695 174.700 -0.206 0.000 0.992 370 T CA -0.398 61.640 62.100 -0.104 0.000 0.954 370 T CB 0.484 69.308 68.868 -0.073 0.000 0.934 370 T HN 0.175 nan 8.240 nan 0.000 0.440 371 Y N 1.626 121.853 120.300 -0.122 0.000 2.342 371 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 371 Y C 0.992 176.703 175.900 -0.314 0.000 1.067 371 Y CA -0.515 57.455 58.100 -0.217 0.000 1.128 371 Y CB 1.553 39.834 38.460 -0.300 0.000 1.200 371 Y HN 0.472 nan 8.280 nan 0.000 0.464 372 T N 5.179 119.677 114.554 -0.094 0.000 2.770 372 T HA 0.387 4.737 4.350 -0.000 0.000 0.283 372 T C -0.629 174.012 174.700 -0.099 0.000 0.988 372 T CA -0.670 61.378 62.100 -0.088 0.000 0.957 372 T CB 0.058 68.927 68.868 0.002 0.000 0.930 372 T HN 0.244 nan 8.240 nan 0.000 0.443 373 F N 2.633 122.659 119.950 0.127 0.000 2.459 373 F HA 0.348 4.875 4.527 0.000 0.000 0.346 373 F C 1.811 177.680 175.800 0.115 0.000 1.128 373 F CA -0.518 57.553 58.000 0.120 0.000 1.268 373 F CB 0.710 39.781 39.000 0.118 0.000 1.161 373 F HN 0.524 nan 8.300 nan 0.000 0.583 374 T N -2.248 112.500 114.554 0.322 0.000 2.888 374 T HA 0.178 4.528 4.350 -0.000 0.000 0.283 374 T C 0.693 175.548 174.700 0.258 0.000 1.013 374 T CA -0.796 61.447 62.100 0.238 0.000 0.938 374 T CB 0.711 69.701 68.868 0.204 0.000 1.298 374 T HN 0.453 nan 8.240 nan 0.000 0.580 375 D N -0.837 119.688 120.400 0.208 0.000 2.384 375 D HA -0.039 4.601 4.640 -0.000 0.000 0.222 375 D C 1.254 177.691 176.300 0.228 0.000 0.976 375 D CA 0.698 54.805 54.000 0.177 0.000 0.915 375 D CB -0.504 40.374 40.800 0.130 0.000 0.896 375 D HN 0.615 nan 8.370 nan 0.000 0.523 376 Y N 1.372 121.774 120.300 0.169 0.000 2.207 376 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 376 Y C 2.136 178.178 175.900 0.236 0.000 1.156 376 Y CA 1.376 59.616 58.100 0.233 0.000 1.182 376 Y CB -0.169 38.386 38.460 0.158 0.000 0.979 376 Y HN -0.002 nan 8.280 nan 0.000 0.521 377 V N -2.753 117.384 119.914 0.371 0.000 3.141 377 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 377 V C 1.027 177.165 176.094 0.072 0.000 1.126 377 V CA 2.004 64.418 62.300 0.190 0.000 1.141 377 V CB -0.432 31.409 31.823 0.030 0.000 0.743 377 V HN 0.293 nan 8.190 nan 0.000 0.492 378 D N 0.462 120.903 120.400 0.067 0.000 2.349 378 D HA 0.218 4.858 4.640 -0.000 0.000 0.214 378 D C 1.985 178.253 176.300 -0.052 0.000 1.063 378 D CA 1.108 55.113 54.000 0.009 0.000 0.847 378 D CB 1.051 41.865 40.800 0.024 0.000 0.933 378 D HN 0.699 nan 8.370 nan 0.000 0.513 379 K N -0.187 120.156 120.400 -0.095 0.000 2.344 379 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 379 K C 0.565 176.867 176.600 -0.497 0.000 1.132 379 K CA 0.354 56.456 56.287 -0.307 0.000 0.935 379 K CB 0.059 32.325 32.500 -0.391 0.000 1.089 379 K HN 0.032 nan 8.250 nan 0.000 0.496 380 Y N 1.239 121.363 120.300 -0.294 0.000 2.534 380 Y HA 0.468 5.018 4.550 0.000 0.000 0.329 380 Y C 0.586 176.415 175.900 -0.119 0.000 1.154 380 Y CA -1.346 56.602 58.100 -0.253 0.000 1.192 380 Y CB 1.711 39.906 38.460 -0.441 0.000 1.275 380 Y HN 0.465 nan 8.280 nan 0.000 0.491 381 E N -0.781 119.470 120.200 0.086 0.000 2.404 381 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 381 E C -0.838 175.800 176.600 0.064 0.000 0.946 381 E CA -1.124 55.305 56.400 0.047 0.000 0.806 381 E CB 1.000 30.704 29.700 0.006 0.000 1.334 381 E HN 0.552 nan 8.360 nan 0.000 0.429 382 N N 0.095 118.816 118.700 0.035 0.000 2.716 382 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 382 N C -0.667 174.867 175.510 0.040 0.000 1.033 382 N CA 0.840 53.908 53.050 0.030 0.000 0.727 382 N CB -1.281 37.221 38.487 0.025 0.000 0.950 382 N HN 0.503 nan 8.380 nan 0.000 0.541 383 I N 0.640 121.243 120.570 0.054 0.000 2.556 383 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 383 I C 0.793 176.912 176.117 0.004 0.000 1.114 383 I CA 0.577 61.915 61.300 0.064 0.000 1.418 383 I CB 0.583 38.652 38.000 0.115 0.000 1.394 383 I HN -0.080 nan 8.210 nan 0.000 0.552 384 K N 4.717 125.084 120.400 -0.055 0.000 2.482 384 K HA 0.907 5.227 4.320 -0.000 0.000 0.257 384 K C -1.280 175.144 176.600 -0.293 0.000 0.969 384 K CA -0.805 55.389 56.287 -0.155 0.000 0.842 384 K CB 2.583 35.016 32.500 -0.113 0.000 1.359 384 K HN 0.664 nan 8.250 nan 0.000 0.441 385 A N 1.035 123.501 122.820 -0.590 0.000 2.606 385 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 385 A C -1.985 175.205 177.584 -0.656 0.000 1.082 385 A CA -0.581 51.062 52.037 -0.656 0.000 0.685 385 A CB 1.609 20.122 19.000 -0.811 0.000 1.284 385 A HN 0.752 nan 8.150 nan 0.000 0.408 386 H N 1.274 120.073 119.070 -0.452 0.000 2.759 386 H HA 0.661 5.217 4.556 -0.000 0.000 0.354 386 H C -2.028 173.181 175.328 -0.199 0.000 1.074 386 H CA -0.441 55.429 56.048 -0.298 0.000 1.226 386 H CB 1.244 30.883 29.762 -0.205 0.000 1.648 386 H HN 0.583 nan 8.280 nan 0.000 0.529 387 L N 4.226 125.026 121.223 -0.705 0.000 2.346 387 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 387 L C -0.142 176.390 176.870 -0.564 0.000 1.007 387 L CA -0.768 53.822 54.840 -0.417 0.000 0.818 387 L CB 2.195 44.136 42.059 -0.196 0.000 1.284 387 L HN 0.434 nan 8.230 nan 0.000 0.424 388 K N 4.377 124.652 120.400 -0.208 0.000 2.575 388 K HA 0.547 4.867 4.320 -0.000 0.000 0.236 388 K C -1.653 174.914 176.600 -0.054 0.000 0.976 388 K CA -0.423 55.801 56.287 -0.106 0.000 0.985 388 K CB 0.897 33.425 32.500 0.046 0.000 1.198 388 K HN 0.546 nan 8.250 nan 0.000 0.464 389 L N 2.748 123.942 121.223 -0.048 0.000 2.296 389 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 389 L C 0.498 177.354 176.870 -0.023 0.000 1.023 389 L CA -0.803 54.043 54.840 0.010 0.000 0.812 389 L CB 1.787 43.912 42.059 0.111 0.000 1.223 389 L HN 0.510 nan 8.230 nan 0.000 0.421 390 T N 1.498 116.006 114.554 -0.077 0.000 2.874 390 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 390 T C -0.167 174.410 174.700 -0.205 0.000 0.994 390 T CA -0.237 61.758 62.100 -0.175 0.000 1.015 390 T CB 0.905 69.651 68.868 -0.204 0.000 1.028 390 T HN 0.833 nan 8.240 nan 0.000 0.523 391 S N 1.479 116.972 115.700 -0.346 0.000 2.595 391 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 391 S C -2.018 172.306 174.600 -0.460 0.000 1.145 391 S CA -0.947 57.097 58.200 -0.260 0.000 0.825 391 S CB 0.755 63.958 63.200 0.004 0.000 1.107 391 S HN 0.691 nan 8.310 nan 0.000 0.461 392 Y N 0.059 120.347 120.300 -0.021 0.000 2.605 392 Y HA 0.593 5.143 4.550 0.000 0.000 0.343 392 Y C 0.277 176.189 175.900 0.020 0.000 1.036 392 Y CA -1.507 56.591 58.100 -0.004 0.000 1.065 392 Y CB 0.780 39.241 38.460 0.002 0.000 1.288 392 Y HN 0.586 nan 8.280 nan 0.000 0.481 393 I N 1.880 122.574 120.570 0.206 0.000 2.710 393 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 393 I C 0.224 176.438 176.117 0.162 0.000 1.181 393 I CA 0.121 61.504 61.300 0.137 0.000 1.430 393 I CB 0.057 38.124 38.000 0.112 0.000 1.367 393 I HN 0.599 nan 8.210 nan 0.000 0.577 394 D N 6.711 127.180 120.400 0.116 0.000 2.393 394 D HA 0.070 4.710 4.640 -0.000 0.000 0.232 394 D C 1.049 177.419 176.300 0.116 0.000 1.192 394 D CA -0.155 53.910 54.000 0.109 0.000 0.882 394 D CB 0.669 41.502 40.800 0.053 0.000 1.038 394 D HN 0.384 nan 8.370 nan 0.000 0.499 395 K N 1.263 121.780 120.400 0.194 0.000 2.211 395 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 395 K C 1.872 178.536 176.600 0.108 0.000 1.047 395 K CA 1.317 57.744 56.287 0.234 0.000 0.935 395 K CB 0.065 32.753 32.500 0.314 0.000 0.728 395 K HN 0.433 nan 8.250 nan 0.000 0.452 396 S N 0.714 116.281 115.700 -0.221 0.000 2.428 396 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 396 S C 1.614 176.061 174.600 -0.255 0.000 1.014 396 S CA 0.691 58.491 58.200 -0.667 0.000 0.957 396 S CB 0.082 62.615 63.200 -1.111 0.000 0.784 396 S HN 0.110 nan 8.310 nan 0.000 0.499 397 K N 0.877 121.207 120.400 -0.117 0.000 2.323 397 K HA 0.311 4.631 4.320 -0.000 0.000 0.197 397 K C 0.114 176.714 176.600 -0.000 0.000 1.043 397 K CA 0.312 56.565 56.287 -0.057 0.000 0.997 397 K CB 0.331 32.807 32.500 -0.041 0.000 0.807 397 K HN 0.363 nan 8.250 nan 0.000 0.497 398 V N 4.177 124.124 119.914 0.055 0.000 2.313 398 V HA 0.124 4.244 4.120 -0.000 0.000 0.262 398 V C -1.885 174.342 176.094 0.221 0.000 1.011 398 V CA -0.987 61.386 62.300 0.122 0.000 0.858 398 V CB 1.394 33.294 31.823 0.128 0.000 1.104 398 V HN -0.024 nan 8.190 nan 0.000 0.456 399 P HA -0.035 nan 4.420 nan 0.000 0.229 399 P C 0.211 177.623 177.300 0.186 0.000 1.160 399 P CA 0.584 63.762 63.100 0.131 0.000 0.777 399 P CB 0.454 32.202 31.700 0.080 0.000 0.814 400 N N 0.502 119.338 118.700 0.227 0.000 2.443 400 N HA 0.204 4.944 4.740 -0.000 0.000 0.295 400 N C -0.096 175.577 175.510 0.270 0.000 1.076 400 N CA -0.735 52.446 53.050 0.219 0.000 0.919 400 N CB 0.518 39.072 38.487 0.112 0.000 1.176 400 N HN -0.119 nan 8.380 nan 0.000 0.487 401 N N 0.781 119.641 118.700 0.266 0.000 2.453 401 N HA 0.027 4.767 4.740 -0.000 0.000 0.253 401 N C -0.542 174.982 175.510 0.024 0.000 1.252 401 N CA 0.331 53.470 53.050 0.149 0.000 0.917 401 N CB 0.092 38.684 38.487 0.174 0.000 1.117 401 N HN 0.686 nan 8.380 nan 0.000 0.442 402 N N -0.605 118.062 118.700 -0.054 0.000 2.735 402 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 402 N C -1.189 174.298 175.510 -0.038 0.000 1.083 402 N CA 0.518 53.542 53.050 -0.043 0.000 0.703 402 N CB -1.158 37.325 38.487 -0.007 0.000 1.005 402 N HN 0.472 nan 8.380 nan 0.000 0.550 403 T N 1.062 115.579 114.554 -0.062 0.000 2.728 403 T HA 0.228 4.578 4.350 -0.000 0.000 0.296 403 T C 0.308 174.979 174.700 -0.048 0.000 0.940 403 T CA -0.301 61.776 62.100 -0.038 0.000 1.013 403 T CB 0.882 69.735 68.868 -0.025 0.000 0.912 403 T HN 0.012 nan 8.240 nan 0.000 0.484 404 K N 3.522 123.904 120.400 -0.031 0.000 2.297 404 K HA 0.547 4.867 4.320 -0.000 0.000 0.286 404 K C -0.450 176.136 176.600 -0.024 0.000 1.053 404 K CA -0.111 56.159 56.287 -0.028 0.000 0.940 404 K CB 0.545 33.033 32.500 -0.019 0.000 1.019 404 K HN 0.459 nan 8.250 nan 0.000 0.475 405 L N 1.396 122.604 121.223 -0.024 0.000 2.370 405 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 405 L C -0.679 176.183 176.870 -0.012 0.000 1.002 405 L CA -0.976 53.852 54.840 -0.020 0.000 0.818 405 L CB 2.097 44.143 42.059 -0.022 0.000 1.325 405 L HN 0.509 nan 8.230 nan 0.000 0.418 406 D N 2.375 122.768 120.400 -0.012 0.000 2.493 406 D HA 0.298 4.938 4.640 -0.000 0.000 0.235 406 D C -0.516 175.781 176.300 -0.004 0.000 1.117 406 D CA -0.332 53.664 54.000 -0.005 0.000 0.930 406 D CB 1.013 41.809 40.800 -0.007 0.000 1.010 406 D HN 0.227 nan 8.370 nan 0.000 0.514 407 V N 1.286 121.209 119.914 0.015 0.000 2.614 407 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 407 V C 0.123 176.249 176.094 0.053 0.000 1.049 407 V CA -0.486 61.831 62.300 0.028 0.000 1.038 407 V CB 1.354 33.245 31.823 0.112 0.000 0.980 407 V HN 0.461 nan 8.190 nan 0.000 0.481 408 E N 3.152 123.333 120.200 -0.031 0.000 2.224 408 E HA 0.501 4.851 4.350 -0.000 0.000 0.265 408 E C -2.035 174.460 176.600 -0.174 0.000 0.878 408 E CA -0.718 55.665 56.400 -0.028 0.000 0.759 408 E CB 1.883 31.548 29.700 -0.059 0.000 1.164 408 E HN 0.799 nan 8.360 nan 0.000 0.414 409 Y N 2.102 122.222 120.300 -0.300 0.000 2.468 409 Y HA 0.483 5.033 4.550 -0.000 0.000 0.342 409 Y C -0.180 175.487 175.900 -0.389 0.000 1.021 409 Y CA -0.702 57.065 58.100 -0.556 0.000 1.079 409 Y CB 2.054 39.735 38.460 -1.299 0.000 1.226 409 Y HN 0.352 nan 8.280 nan 0.000 0.460 410 K N 0.629 120.957 120.400 -0.120 0.000 2.477 410 K HA 0.807 5.127 4.320 -0.000 0.000 0.255 410 K C -1.436 175.286 176.600 0.202 0.000 0.952 410 K CA -1.073 55.253 56.287 0.066 0.000 0.826 410 K CB 2.486 34.995 32.500 0.015 0.000 1.331 410 K HN 0.492 nan 8.250 nan 0.000 0.437 411 T N 1.120 115.783 114.554 0.182 0.000 2.991 411 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 411 T C -0.263 174.439 174.700 0.003 0.000 1.015 411 T CA 0.267 62.426 62.100 0.098 0.000 1.007 411 T CB 1.573 70.490 68.868 0.081 0.000 1.034 411 T HN 0.919 nan 8.240 nan 0.000 0.446 412 A N 2.861 125.656 122.820 -0.042 0.000 5.382 412 A HA -0.189 4.130 4.320 -0.000 0.000 0.307 412 A C 0.750 178.342 177.584 0.014 0.000 1.937 412 A CA 1.347 53.365 52.037 -0.030 0.000 0.715 412 A CB -1.580 17.380 19.000 -0.068 0.000 1.293 412 A HN 0.819 nan 8.150 nan 0.000 0.374 413 L N 0.341 121.579 121.223 0.026 0.000 2.791 413 L HA 0.332 4.672 4.340 -0.000 0.000 0.239 413 L C 0.371 177.264 176.870 0.038 0.000 1.203 413 L CA 0.296 55.156 54.840 0.034 0.000 1.002 413 L CB 0.142 42.228 42.059 0.044 0.000 1.295 413 L HN 0.435 nan 8.230 nan 0.000 0.504 414 S N -0.366 115.362 115.700 0.047 0.000 2.621 414 S HA 0.767 5.237 4.470 -0.000 0.000 0.302 414 S C -0.052 174.595 174.600 0.079 0.000 1.093 414 S CA -0.612 57.626 58.200 0.062 0.000 1.017 414 S CB 2.249 65.493 63.200 0.074 0.000 1.077 414 S HN 0.315 nan 8.310 nan 0.000 0.517 415 S N -0.087 115.660 115.700 0.078 0.000 2.638 415 S HA 0.856 5.326 4.470 -0.000 0.000 0.274 415 S C -1.329 173.324 174.600 0.088 0.000 1.157 415 S CA -0.805 57.441 58.200 0.078 0.000 0.826 415 S CB 1.553 64.774 63.200 0.036 0.000 1.139 415 S HN 0.793 nan 8.310 nan 0.000 0.474 416 V N 0.971 120.936 119.914 0.085 0.000 2.932 416 V HA 0.710 4.830 4.120 -0.000 0.000 0.307 416 V C -2.039 174.092 176.094 0.062 0.000 1.147 416 V CA -0.550 61.801 62.300 0.084 0.000 0.951 416 V CB 2.171 34.074 31.823 0.133 0.000 1.031 416 V HN 1.077 nan 8.190 nan 0.000 0.426 417 N N 3.684 122.413 118.700 0.048 0.000 2.328 417 N HA 0.758 5.498 4.740 -0.000 0.000 0.299 417 N C -1.517 174.013 175.510 0.033 0.000 1.179 417 N CA -0.855 52.220 53.050 0.041 0.000 0.793 417 N CB 2.034 40.535 38.487 0.024 0.000 1.366 417 N HN 0.739 nan 8.380 nan 0.000 0.493 418 K N 0.172 120.590 120.400 0.031 0.000 2.561 418 K HA 0.334 4.654 4.320 -0.000 0.000 0.254 418 K C -1.620 174.987 176.600 0.013 0.000 0.942 418 K CA -0.434 55.863 56.287 0.016 0.000 0.818 418 K CB 1.210 33.713 32.500 0.005 0.000 1.306 418 K HN 0.519 nan 8.250 nan 0.000 0.435 419 T N 5.133 119.689 114.554 0.004 0.000 2.780 419 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 419 T C -0.008 174.687 174.700 -0.008 0.000 0.949 419 T CA -0.386 61.712 62.100 -0.002 0.000 1.074 419 T CB -0.039 68.827 68.868 -0.004 0.000 0.910 419 T HN 0.514 nan 8.240 nan 0.000 0.501 420 I N -0.661 119.901 120.570 -0.013 0.000 3.006 420 I HA 0.687 4.857 4.170 -0.000 0.000 0.306 420 I C -0.824 175.272 176.117 -0.035 0.000 1.250 420 I CA -1.045 60.241 61.300 -0.023 0.000 0.996 420 I CB 2.591 40.575 38.000 -0.026 0.000 1.261 420 I HN 0.297 nan 8.210 nan 0.000 0.442 421 T N 2.885 117.412 114.554 -0.046 0.000 2.807 421 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 421 T C -0.350 174.287 174.700 -0.105 0.000 0.993 421 T CA -0.459 61.603 62.100 -0.064 0.000 0.970 421 T CB 1.943 70.782 68.868 -0.050 0.000 0.950 421 T HN 0.404 nan 8.240 nan 0.000 0.441 422 V N 3.628 123.449 119.914 -0.156 0.000 2.461 422 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 422 V C 0.368 176.236 176.094 -0.376 0.000 1.047 422 V CA -0.435 61.694 62.300 -0.286 0.000 0.955 422 V CB 1.087 32.695 31.823 -0.359 0.000 0.988 422 V HN 0.851 nan 8.190 nan 0.000 0.471 423 E N 4.359 124.334 120.200 -0.374 0.000 2.187 423 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 423 E C -1.619 174.773 176.600 -0.347 0.000 0.896 423 E CA -0.552 55.680 56.400 -0.280 0.000 0.766 423 E CB 1.382 31.022 29.700 -0.100 0.000 1.142 423 E HN 0.638 nan 8.360 nan 0.000 0.408 424 Y N 1.529 121.796 120.300 -0.056 0.000 2.568 424 Y HA 0.171 4.721 4.550 -0.000 0.000 0.327 424 Y C 0.799 176.796 175.900 0.162 0.000 1.163 424 Y CA -1.137 56.911 58.100 -0.088 0.000 1.219 424 Y CB 1.467 39.863 38.460 -0.106 0.000 1.308 424 Y HN 0.535 nan 8.280 nan 0.000 0.503 425 Q N 1.306 121.490 119.800 0.640 0.000 2.471 425 Q HA 0.347 4.687 4.340 -0.000 0.000 0.223 425 Q C -1.176 174.992 176.000 0.281 0.000 1.045 425 Q CA -0.692 55.349 55.803 0.396 0.000 0.956 425 Q CB 0.798 29.759 28.738 0.370 0.000 1.249 425 Q HN 0.351 nan 8.270 nan 0.000 0.549 426 K N 0.646 121.184 120.400 0.231 0.000 2.281 426 K HA 0.551 4.871 4.320 -0.000 0.000 0.242 426 K C -2.450 174.273 176.600 0.205 0.000 0.971 426 K CA -2.244 54.148 56.287 0.177 0.000 0.834 426 K CB 1.402 33.986 32.500 0.141 0.000 1.181 426 K HN 0.591 nan 8.250 nan 0.000 0.435 427 P HA 0.107 nan 4.420 nan 0.000 0.274 427 P C -0.671 176.763 177.300 0.224 0.000 1.237 427 P CA -0.351 62.831 63.100 0.137 0.000 0.793 427 P CB 0.533 32.257 31.700 0.039 0.000 0.977 428 N N 1.000 119.882 118.700 0.302 0.000 2.438 428 N HA 0.190 4.930 4.740 -0.000 0.000 0.282 428 N C -0.687 174.919 175.510 0.160 0.000 1.037 428 N CA -0.416 52.765 53.050 0.218 0.000 0.942 428 N CB 0.760 39.383 38.487 0.227 0.000 1.136 428 N HN 0.441 nan 8.380 nan 0.000 0.481 429 E N 0.954 121.235 120.200 0.135 0.000 2.343 429 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 429 E C -1.389 175.280 176.600 0.115 0.000 0.895 429 E CA -1.019 55.470 56.400 0.149 0.000 0.767 429 E CB 1.800 31.631 29.700 0.218 0.000 1.248 429 E HN 0.524 nan 8.360 nan 0.000 0.440 430 N N 2.004 120.770 118.700 0.110 0.000 2.664 430 N HA 0.128 4.868 4.740 -0.000 0.000 0.268 430 N C -0.495 175.050 175.510 0.058 0.000 1.222 430 N CA -0.426 52.667 53.050 0.072 0.000 0.805 430 N CB 0.397 38.925 38.487 0.068 0.000 1.399 430 N HN 0.611 nan 8.380 nan 0.000 0.547 431 R N -0.579 119.931 120.500 0.017 0.000 3.974 431 R HA -0.201 4.139 4.340 -0.000 0.000 0.376 431 R C 1.210 177.479 176.300 -0.051 0.000 0.241 431 R CA 2.185 58.262 56.100 -0.038 0.000 1.218 431 R CB -1.989 28.306 30.300 -0.008 0.000 1.032 431 R HN 0.727 nan 8.270 nan 0.000 0.547 432 T N -0.300 114.246 114.554 -0.013 0.000 3.055 432 T HA 0.363 4.713 4.350 -0.000 0.000 0.265 432 T C 0.942 175.767 174.700 0.208 0.000 1.111 432 T CA 0.791 62.937 62.100 0.077 0.000 1.118 432 T CB -0.017 68.887 68.868 0.061 0.000 0.909 432 T HN 0.739 nan 8.240 nan 0.000 0.501 433 A N 2.648 125.553 122.820 0.140 0.000 2.409 433 A HA 0.562 4.882 4.320 -0.000 0.000 0.267 433 A C 0.198 177.869 177.584 0.146 0.000 1.127 433 A CA -0.762 51.346 52.037 0.118 0.000 0.795 433 A CB -0.525 18.531 19.000 0.093 0.000 1.061 433 A HN 0.844 nan 8.150 nan 0.000 0.502 434 N N 1.085 119.846 118.700 0.103 0.000 2.452 434 N HA 0.651 5.391 4.740 -0.000 0.000 0.277 434 N C -1.000 174.513 175.510 0.005 0.000 1.078 434 N CA -0.765 52.332 53.050 0.078 0.000 0.947 434 N CB 1.402 39.931 38.487 0.071 0.000 1.655 434 N HN 0.832 nan 8.380 nan 0.000 0.490 435 L N -1.738 119.491 121.223 0.009 0.000 2.933 435 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 435 L C -2.079 174.662 176.870 -0.215 0.000 1.071 435 L CA -0.956 53.841 54.840 -0.071 0.000 0.938 435 L CB 2.052 44.069 42.059 -0.069 0.000 1.534 435 L HN 0.883 nan 8.230 nan 0.000 0.396 436 Q N 0.446 119.958 119.800 -0.479 0.000 2.633 436 Q HA 0.768 5.108 4.340 -0.000 0.000 0.289 436 Q C -1.701 173.748 176.000 -0.919 0.000 0.940 436 Q CA -0.460 54.590 55.803 -1.255 0.000 0.785 436 Q CB 2.140 30.348 28.738 -0.882 0.000 1.467 436 Q HN 1.029 nan 8.270 nan 0.000 0.401 437 S N 0.508 115.583 115.700 -1.041 0.000 2.588 437 S HA 0.874 5.344 4.470 -0.000 0.000 0.269 437 S C -1.198 173.111 174.600 -0.485 0.000 1.157 437 S CA -0.752 57.105 58.200 -0.573 0.000 0.824 437 S CB 2.095 65.091 63.200 -0.340 0.000 1.126 437 S HN 0.837 nan 8.310 nan 0.000 0.464 438 M N 1.239 120.589 119.600 -0.416 0.000 2.414 438 M HA 0.574 5.054 4.480 -0.000 0.000 0.287 438 M C -2.318 173.879 176.300 -0.173 0.000 1.181 438 M CA -0.835 54.260 55.300 -0.342 0.000 0.933 438 M CB 1.361 33.715 32.600 -0.410 0.000 1.732 438 M HN 0.796 nan 8.290 nan 0.000 0.486 439 F N 2.173 122.068 119.950 -0.092 0.000 2.443 439 F HA 0.347 4.874 4.527 0.000 0.000 0.353 439 F C 1.207 176.964 175.800 -0.072 0.000 1.101 439 F CA 0.310 58.274 58.000 -0.060 0.000 1.226 439 F CB 1.245 40.223 39.000 -0.036 0.000 1.140 439 F HN 0.759 nan 8.300 nan 0.000 0.557 440 T N -1.147 113.497 114.554 0.150 0.000 3.043 440 T HA 0.236 4.586 4.350 -0.000 0.000 0.272 440 T C -0.264 174.446 174.700 0.015 0.000 0.990 440 T CA -0.443 61.678 62.100 0.035 0.000 0.897 440 T CB -0.161 68.690 68.868 -0.029 0.000 1.111 440 T HN 0.548 nan 8.240 nan 0.000 0.529 441 N N -0.270 118.441 118.700 0.018 0.000 2.935 441 N HA 0.541 5.281 4.740 -0.000 0.000 0.248 441 N C -2.379 173.096 175.510 -0.058 0.000 1.276 441 N CA -0.791 52.252 53.050 -0.012 0.000 0.906 441 N CB 1.890 40.377 38.487 0.000 0.000 1.564 441 N HN 0.307 nan 8.380 nan 0.000 0.500 442 I N 1.150 121.687 120.570 -0.054 0.000 2.607 442 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 442 I C -1.755 174.359 176.117 -0.005 0.000 1.129 442 I CA -0.531 60.737 61.300 -0.054 0.000 1.042 442 I CB 1.709 39.632 38.000 -0.128 0.000 1.242 442 I HN 0.547 nan 8.210 nan 0.000 0.421 443 D N 5.113 125.537 120.400 0.040 0.000 2.464 443 D HA 0.183 4.823 4.640 -0.000 0.000 0.243 443 D C 0.986 177.292 176.300 0.011 0.000 1.104 443 D CA -0.202 53.800 54.000 0.003 0.000 0.883 443 D CB 1.480 42.267 40.800 -0.022 0.000 1.050 443 D HN 0.693 nan 8.370 nan 0.000 0.524 444 T N 0.750 115.312 114.554 0.012 0.000 3.035 444 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 444 T C 1.611 176.159 174.700 -0.252 0.000 1.109 444 T CA 0.754 62.878 62.100 0.040 0.000 1.119 444 T CB 0.260 69.193 68.868 0.108 0.000 0.900 444 T HN 0.316 nan 8.240 nan 0.000 0.503 445 K N 1.278 121.542 120.400 -0.227 0.000 2.044 445 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 445 K C 1.648 177.994 176.600 -0.424 0.000 1.049 445 K CA 1.064 57.190 56.287 -0.269 0.000 0.945 445 K CB 0.018 32.440 32.500 -0.129 0.000 0.724 445 K HN 0.205 nan 8.250 nan 0.000 0.440 446 N N 0.483 118.995 118.700 -0.313 0.000 2.280 446 N HA -0.024 4.716 4.740 -0.000 0.000 0.192 446 N C -0.837 174.534 175.510 -0.230 0.000 1.109 446 N CA 0.290 53.211 53.050 -0.215 0.000 0.855 446 N CB 0.278 38.705 38.487 -0.100 0.000 0.974 446 N HN 0.267 nan 8.380 nan 0.000 0.482 447 H N -0.019 118.908 119.070 -0.238 0.000 2.748 447 H HA -0.125 4.431 4.556 0.000 0.000 0.322 447 H C 0.060 175.017 175.328 -0.618 0.000 1.208 447 H CA 1.169 56.783 56.048 -0.722 0.000 1.151 447 H CB -2.216 27.060 29.762 -0.811 0.000 1.505 447 H HN 0.312 nan 8.280 nan 0.000 0.429 448 T N -2.635 111.879 114.554 -0.066 0.000 2.906 448 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 448 T C 0.353 175.153 174.700 0.166 0.000 1.075 448 T CA -0.300 61.840 62.100 0.066 0.000 1.005 448 T CB 3.256 72.131 68.868 0.011 0.000 1.136 448 T HN 0.394 nan 8.240 nan 0.000 0.498 449 V N -1.230 118.735 119.914 0.085 0.000 2.962 449 V HA 0.814 4.934 4.120 -0.000 0.000 0.313 449 V C -0.729 175.350 176.094 -0.025 0.000 1.099 449 V CA -1.060 61.185 62.300 -0.091 0.000 0.971 449 V CB 1.733 33.285 31.823 -0.451 0.000 1.028 449 V HN 1.219 nan 8.190 nan 0.000 0.430 450 E N 1.927 122.123 120.200 -0.008 0.000 2.187 450 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 450 E C -1.193 175.543 176.600 0.227 0.000 0.896 450 E CA -0.635 55.816 56.400 0.085 0.000 0.766 450 E CB 2.150 31.877 29.700 0.044 0.000 1.142 450 E HN 0.864 nan 8.360 nan 0.000 0.408 451 Q N 2.911 122.852 119.800 0.235 0.000 2.330 451 Q HA 0.332 4.672 4.340 -0.000 0.000 0.269 451 Q C -1.452 174.590 176.000 0.071 0.000 1.022 451 Q CA -0.623 55.313 55.803 0.221 0.000 0.796 451 Q CB 1.927 30.796 28.738 0.218 0.000 1.271 451 Q HN 0.470 nan 8.270 nan 0.000 0.450 452 T N 5.158 119.705 114.554 -0.012 0.000 2.743 452 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 452 T C -0.230 174.374 174.700 -0.160 0.000 0.972 452 T CA -0.265 61.809 62.100 -0.043 0.000 0.967 452 T CB 0.188 69.007 68.868 -0.082 0.000 0.926 452 T HN 0.459 nan 8.240 nan 0.000 0.459 453 I N 3.362 123.899 120.570 -0.055 0.000 2.404 453 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 453 I C -0.906 175.261 176.117 0.084 0.000 0.992 453 I CA -1.135 60.114 61.300 -0.084 0.000 1.149 453 I CB 1.392 39.379 38.000 -0.022 0.000 1.315 453 I HN 0.458 nan 8.210 nan 0.000 0.446 454 Y N 6.106 126.306 120.300 -0.167 0.000 2.353 454 Y HA 0.429 4.979 4.550 -0.000 0.000 0.340 454 Y C 0.099 175.908 175.900 -0.152 0.000 0.972 454 Y CA -1.243 56.767 58.100 -0.150 0.000 1.157 454 Y CB 0.926 39.275 38.460 -0.185 0.000 1.157 454 Y HN 0.223 nan 8.280 nan 0.000 0.495 455 I N 3.612 124.196 120.570 0.023 0.000 2.336 455 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 455 I C 0.924 176.999 176.117 -0.070 0.000 0.991 455 I CA -0.454 60.785 61.300 -0.103 0.000 1.227 455 I CB 0.958 38.763 38.000 -0.325 0.000 1.366 455 I HN 0.787 nan 8.210 nan 0.000 0.466 456 N N 6.067 124.715 118.700 -0.087 0.000 2.758 456 N HA -0.106 4.634 4.740 -0.000 0.000 0.248 456 N C -1.670 173.762 175.510 -0.130 0.000 1.076 456 N CA -0.079 52.921 53.050 -0.083 0.000 0.696 456 N CB -0.012 38.465 38.487 -0.016 0.000 0.979 456 N HN 0.454 nan 8.380 nan 0.000 0.550 457 P HA -0.154 nan 4.420 nan 0.000 0.219 457 P C 1.346 178.517 177.300 -0.215 0.000 1.146 457 P CA 0.929 63.926 63.100 -0.172 0.000 0.808 457 P CB 0.049 31.686 31.700 -0.105 0.000 0.779 458 L N -1.257 119.764 121.223 -0.335 0.000 2.610 458 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 458 L C 0.882 177.463 176.870 -0.482 0.000 1.149 458 L CA 0.135 54.659 54.840 -0.527 0.000 0.872 458 L CB -0.757 40.676 42.059 -1.044 0.000 0.992 458 L HN -0.087 nan 8.230 nan 0.000 0.447 459 R N -1.184 119.144 120.500 -0.287 0.000 3.422 459 R HA -0.205 4.135 4.340 -0.000 0.000 0.267 459 R C -0.838 175.473 176.300 0.019 0.000 1.074 459 R CA 0.256 56.290 56.100 -0.110 0.000 0.718 459 R CB -2.062 28.197 30.300 -0.068 0.000 1.157 459 R HN 0.172 nan 8.270 nan 0.000 0.440 460 Y N -0.294 120.015 120.300 0.015 0.000 2.334 460 Y HA 0.227 4.777 4.550 0.000 0.000 0.325 460 Y C 1.296 177.210 175.900 0.024 0.000 1.308 460 Y CA -1.464 56.648 58.100 0.018 0.000 1.389 460 Y CB 0.983 39.454 38.460 0.018 0.000 1.328 460 Y HN -0.034 nan 8.280 nan 0.000 0.532 461 S N 1.303 117.123 115.700 0.200 0.000 3.363 461 S HA 0.548 5.018 4.470 -0.000 0.000 0.267 461 S C -0.388 174.273 174.600 0.101 0.000 1.288 461 S CA -0.753 57.517 58.200 0.116 0.000 0.948 461 S CB -1.182 62.063 63.200 0.076 0.000 1.397 461 S HN 0.641 nan 8.310 nan 0.000 0.493 462 A N 5.945 128.830 122.820 0.108 0.000 2.376 462 A HA 0.444 4.764 4.320 -0.000 0.000 0.298 462 A C 0.199 177.816 177.584 0.056 0.000 1.271 462 A CA -0.523 51.563 52.037 0.082 0.000 0.926 462 A CB 0.212 19.254 19.000 0.070 0.000 1.141 462 A HN 0.585 nan 8.150 nan 0.000 0.539 463 K N 2.116 122.545 120.400 0.048 0.000 2.218 463 K HA 0.202 4.522 4.320 -0.000 0.000 0.276 463 K C 0.295 176.916 176.600 0.034 0.000 1.022 463 K CA -0.239 56.070 56.287 0.037 0.000 0.946 463 K CB 0.544 33.061 32.500 0.028 0.000 1.000 463 K HN 0.800 nan 8.250 nan 0.000 0.468 464 E N 0.177 120.394 120.200 0.028 0.000 2.199 464 E HA -0.187 4.163 4.350 -0.000 0.000 0.208 464 E C -0.816 175.798 176.600 0.024 0.000 1.310 464 E CA 0.510 56.925 56.400 0.024 0.000 0.709 464 E CB -1.609 28.101 29.700 0.016 0.000 1.127 464 E HN 0.482 nan 8.360 nan 0.000 0.354 465 T N 1.679 116.254 114.554 0.036 0.000 2.853 465 T HA 0.120 4.470 4.350 -0.000 0.000 0.298 465 T C 0.298 175.038 174.700 0.066 0.000 0.978 465 T CA -0.174 61.941 62.100 0.025 0.000 1.152 465 T CB 0.581 69.438 68.868 -0.018 0.000 0.914 465 T HN 0.253 nan 8.240 nan 0.000 0.539 466 N N 2.553 121.270 118.700 0.027 0.000 2.258 466 N HA 0.406 5.146 4.740 -0.000 0.000 0.299 466 N C -1.657 173.878 175.510 0.041 0.000 1.047 466 N CA -0.498 52.586 53.050 0.058 0.000 0.814 466 N CB 1.892 40.371 38.487 -0.013 0.000 1.413 466 N HN 0.248 nan 8.380 nan 0.000 0.478 467 V N 3.744 123.727 119.914 0.115 0.000 2.409 467 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 467 V C 0.025 176.165 176.094 0.077 0.000 1.020 467 V CA -0.997 61.348 62.300 0.074 0.000 0.848 467 V CB 1.278 33.170 31.823 0.115 0.000 0.990 467 V HN 0.665 nan 8.190 nan 0.000 0.430 468 N N 5.438 124.162 118.700 0.040 0.000 2.400 468 N HA 0.533 5.273 4.740 -0.000 0.000 0.288 468 N C -1.267 174.267 175.510 0.040 0.000 1.024 468 N CA -0.398 52.673 53.050 0.035 0.000 0.894 468 N CB 1.697 40.193 38.487 0.016 0.000 1.173 468 N HN 0.605 nan 8.380 nan 0.000 0.487 469 I N 1.657 122.255 120.570 0.046 0.000 2.389 469 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 469 I C 0.037 176.183 176.117 0.049 0.000 0.999 469 I CA -0.573 60.757 61.300 0.050 0.000 1.129 469 I CB 1.792 39.828 38.000 0.061 0.000 1.288 469 I HN 0.368 nan 8.210 nan 0.000 0.444 470 S N 3.318 119.048 115.700 0.050 0.000 2.526 470 S HA 0.600 5.070 4.470 -0.000 0.000 0.293 470 S C 0.639 175.278 174.600 0.065 0.000 1.092 470 S CA -0.423 57.807 58.200 0.050 0.000 0.980 470 S CB 1.727 64.950 63.200 0.040 0.000 1.048 470 S HN 0.805 nan 8.310 nan 0.000 0.483 471 G N 2.400 111.241 108.800 0.067 0.000 3.042 471 G HA2 0.135 4.095 3.960 -0.000 0.000 0.212 471 G HA3 0.135 4.095 3.960 -0.000 0.000 0.212 471 G C 0.117 175.060 174.900 0.071 0.000 1.166 471 G CA -0.377 44.773 45.100 0.084 0.000 0.767 471 G HN 0.732 nan 8.290 nan 0.000 0.546 472 N N 1.155 119.887 118.700 0.054 0.000 2.719 472 N HA 0.382 5.122 4.740 -0.000 0.000 0.243 472 N C 0.474 176.009 175.510 0.043 0.000 1.104 472 N CA -0.537 52.540 53.050 0.045 0.000 0.981 472 N CB 1.019 39.527 38.487 0.035 0.000 1.290 472 N HN 0.200 nan 8.380 nan 0.000 0.513 473 G N -0.406 108.424 108.800 0.049 0.000 2.488 473 G HA2 0.286 4.246 3.960 -0.000 0.000 0.318 473 G HA3 0.286 4.246 3.960 -0.000 0.000 0.318 473 G C 0.605 175.524 174.900 0.032 0.000 1.188 473 G CA -0.243 44.882 45.100 0.041 0.000 0.944 473 G HN 0.459 nan 8.290 nan 0.000 0.495 474 D N -1.876 118.537 120.400 0.023 0.000 2.348 474 D HA 0.380 5.020 4.640 -0.000 0.000 0.211 474 D C 1.584 177.895 176.300 0.018 0.000 0.998 474 D CA 1.560 55.570 54.000 0.017 0.000 0.873 474 D CB -0.095 40.710 40.800 0.008 0.000 0.925 474 D HN 0.732 nan 8.370 nan 0.000 0.524 475 E N -1.352 118.863 120.200 0.025 0.000 2.571 475 E HA 0.549 4.899 4.350 -0.000 0.000 0.222 475 E C 1.058 177.684 176.600 0.043 0.000 0.904 475 E CA 0.635 57.052 56.400 0.029 0.000 1.157 475 E CB 0.860 30.575 29.700 0.025 0.000 1.158 475 E HN 0.920 nan 8.360 nan 0.000 0.540 476 G N -0.605 108.226 108.800 0.052 0.000 2.570 476 G HA2 0.610 4.570 3.960 -0.000 0.000 0.310 476 G HA3 0.610 4.570 3.960 -0.000 0.000 0.310 476 G C -0.503 174.440 174.900 0.072 0.000 1.266 476 G CA 0.423 45.562 45.100 0.064 0.000 0.825 476 G HN 1.159 nan 8.290 nan 0.000 0.483 477 S N -1.958 113.794 115.700 0.088 0.000 2.611 477 S HA 0.877 5.347 4.470 -0.000 0.000 0.268 477 S C -0.548 174.128 174.600 0.127 0.000 1.156 477 S CA 0.416 58.675 58.200 0.098 0.000 0.817 477 S CB 1.523 64.768 63.200 0.075 0.000 1.122 477 S HN 2.129 nan 8.310 nan 0.000 0.466 478 T N -1.423 113.210 114.554 0.132 0.000 2.778 478 T HA 0.755 5.105 4.350 -0.000 0.000 0.293 478 T C -1.151 173.617 174.700 0.112 0.000 1.144 478 T CA -0.942 61.250 62.100 0.155 0.000 1.010 478 T CB 0.861 69.836 68.868 0.179 0.000 1.325 478 T HN 0.758 nan 8.240 nan 0.000 0.515 479 I N 1.408 122.038 120.570 0.100 0.000 2.382 479 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 479 I C -0.837 175.314 176.117 0.056 0.000 1.002 479 I CA -1.094 60.244 61.300 0.063 0.000 1.135 479 I CB 1.528 39.552 38.000 0.039 0.000 1.288 479 I HN 0.452 nan 8.210 nan 0.000 0.448 480 I N 6.286 126.885 120.570 0.048 0.000 2.355 480 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 480 I C -0.465 175.668 176.117 0.027 0.000 0.999 480 I CA -0.178 61.147 61.300 0.042 0.000 1.163 480 I CB 0.873 38.901 38.000 0.046 0.000 1.316 480 I HN 0.636 nan 8.210 nan 0.000 0.454 481 D N 3.983 124.395 120.400 0.020 0.000 2.921 481 D HA 0.130 4.769 4.640 -0.000 0.000 0.329 481 D C 0.240 176.543 176.300 0.006 0.000 1.293 481 D CA -0.392 53.614 54.000 0.010 0.000 0.964 481 D CB 0.227 41.031 40.800 0.006 0.000 1.435 481 D HN 0.324 nan 8.370 nan 0.000 0.548 482 D N -0.914 119.486 120.400 -0.000 0.000 2.378 482 D HA -0.082 4.558 4.640 -0.000 0.000 0.227 482 D C 1.148 177.446 176.300 -0.003 0.000 1.012 482 D CA 1.124 55.122 54.000 -0.004 0.000 0.905 482 D CB -0.335 40.461 40.800 -0.008 0.000 0.895 482 D HN 0.259 nan 8.370 nan 0.000 0.532 483 S N -1.464 114.236 115.700 -0.001 0.000 2.524 483 S HA 0.036 4.506 4.470 -0.000 0.000 0.216 483 S C 0.838 175.440 174.600 0.004 0.000 0.987 483 S CA -0.419 57.780 58.200 -0.001 0.000 0.909 483 S CB -0.697 62.501 63.200 -0.003 0.000 0.781 483 S HN 0.069 nan 8.310 nan 0.000 0.521 484 T N 3.546 118.106 114.554 0.010 0.000 2.902 484 T HA 0.286 4.636 4.350 -0.000 0.000 0.301 484 T C -0.046 174.662 174.700 0.012 0.000 1.012 484 T CA 0.295 62.407 62.100 0.018 0.000 1.151 484 T CB 0.060 68.944 68.868 0.027 0.000 0.946 484 T HN 0.308 nan 8.240 nan 0.000 0.542 485 I N 4.581 125.159 120.570 0.013 0.000 2.321 485 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 485 I C -0.039 176.084 176.117 0.009 0.000 0.998 485 I CA -0.471 60.832 61.300 0.004 0.000 1.227 485 I CB 0.825 38.824 38.000 -0.001 0.000 1.368 485 I HN 0.447 nan 8.210 nan 0.000 0.466 486 I N 6.972 127.542 120.570 0.001 0.000 2.436 486 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 486 I C -0.445 175.658 176.117 -0.023 0.000 1.010 486 I CA -0.835 60.469 61.300 0.006 0.000 1.098 486 I CB 1.569 39.577 38.000 0.012 0.000 1.266 486 I HN 0.374 nan 8.210 nan 0.000 0.434 487 K N 5.574 125.965 120.400 -0.015 0.000 2.371 487 K HA 0.718 5.038 4.320 -0.000 0.000 0.251 487 K C -1.173 175.383 176.600 -0.074 0.000 0.934 487 K CA -0.772 55.456 56.287 -0.098 0.000 0.798 487 K CB 3.104 35.569 32.500 -0.058 0.000 1.204 487 K HN 0.276 nan 8.250 nan 0.000 0.427 488 V N 3.172 122.935 119.914 -0.252 0.000 2.656 488 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 488 V C -1.326 174.615 176.094 -0.255 0.000 1.051 488 V CA -0.910 61.352 62.300 -0.064 0.000 0.893 488 V CB 1.345 33.147 31.823 -0.035 0.000 0.999 488 V HN 0.583 nan 8.190 nan 0.000 0.426 489 Y N 1.909 122.333 120.300 0.207 0.000 2.499 489 Y HA 0.576 5.126 4.550 0.000 0.000 0.347 489 Y C 0.055 176.062 175.900 0.179 0.000 0.987 489 Y CA -1.006 57.209 58.100 0.191 0.000 1.044 489 Y CB 1.903 40.479 38.460 0.193 0.000 1.245 489 Y HN 0.512 nan 8.280 nan 0.000 0.461 490 K N 1.775 122.313 120.400 0.228 0.000 2.156 490 K HA 0.661 4.981 4.320 -0.000 0.000 0.271 490 K C -1.441 175.141 176.600 -0.029 0.000 0.995 490 K CA -0.553 55.667 56.287 -0.112 0.000 0.890 490 K CB 1.006 33.444 32.500 -0.102 0.000 1.073 490 K HN 0.558 nan 8.250 nan 0.000 0.454 491 V N 3.762 123.563 119.914 -0.188 0.000 2.406 491 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 491 V C 0.946 176.993 176.094 -0.077 0.000 1.043 491 V CA -0.650 61.642 62.300 -0.014 0.000 0.915 491 V CB 1.001 32.770 31.823 -0.090 0.000 0.988 491 V HN 0.976 nan 8.190 nan 0.000 0.466 492 G N 2.669 111.454 108.800 -0.024 0.000 2.667 492 G HA2 0.110 4.070 3.960 -0.000 0.000 0.250 492 G HA3 0.110 4.070 3.960 -0.000 0.000 0.250 492 G C 0.534 175.400 174.900 -0.056 0.000 1.212 492 G CA -0.309 44.761 45.100 -0.049 0.000 0.874 492 G HN 0.741 nan 8.290 nan 0.000 0.561 493 D N -0.474 119.898 120.400 -0.048 0.000 2.218 493 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 493 D C 2.041 178.317 176.300 -0.040 0.000 0.976 493 D CA 1.477 55.452 54.000 -0.041 0.000 0.853 493 D CB -0.023 40.761 40.800 -0.028 0.000 0.939 493 D HN 0.729 nan 8.370 nan 0.000 0.481 494 N N -0.554 118.120 118.700 -0.044 0.000 2.280 494 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 494 N C 0.333 175.811 175.510 -0.054 0.000 1.109 494 N CA -0.096 52.927 53.050 -0.045 0.000 0.855 494 N CB 0.282 38.742 38.487 -0.045 0.000 0.974 494 N HN 0.056 nan 8.380 nan 0.000 0.482 495 Q N 0.201 119.966 119.800 -0.059 0.000 2.215 495 Q HA 0.367 4.707 4.340 -0.000 0.000 0.256 495 Q C -0.949 175.026 176.000 -0.042 0.000 0.972 495 Q CA -0.734 55.033 55.803 -0.060 0.000 0.889 495 Q CB 1.194 29.891 28.738 -0.068 0.000 1.281 495 Q HN 0.224 nan 8.270 nan 0.000 0.456 496 N N 1.755 120.436 118.700 -0.032 0.000 2.480 496 N HA 0.304 5.044 4.740 -0.000 0.000 0.289 496 N C -1.060 174.429 175.510 -0.034 0.000 1.073 496 N CA -0.351 52.674 53.050 -0.042 0.000 0.885 496 N CB 1.584 40.051 38.487 -0.032 0.000 1.421 496 N HN 0.413 nan 8.380 nan 0.000 0.503 497 L N 2.914 124.065 121.223 -0.121 0.000 2.485 497 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 497 L C -1.500 175.336 176.870 -0.057 0.000 1.207 497 L CA -1.038 53.678 54.840 -0.206 0.000 0.855 497 L CB -0.042 41.584 42.059 -0.721 0.000 1.114 497 L HN 0.250 nan 8.230 nan 0.000 0.485 498 P HA 0.072 nan 4.420 nan 0.000 0.275 498 P C -0.466 176.907 177.300 0.121 0.000 1.227 498 P CA -0.456 62.693 63.100 0.080 0.000 0.781 498 P CB 1.004 32.757 31.700 0.087 0.000 0.906 499 D N 1.173 121.624 120.400 0.086 0.000 2.221 499 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 499 D C 1.845 178.021 176.300 -0.206 0.000 0.982 499 D CA 1.596 55.648 54.000 0.087 0.000 0.857 499 D CB -0.361 40.568 40.800 0.215 0.000 0.934 499 D HN 0.476 nan 8.370 nan 0.000 0.475 500 S N 0.569 115.981 115.700 -0.479 0.000 2.440 500 S HA -0.243 4.227 4.470 -0.000 0.000 0.238 500 S C 1.184 175.607 174.600 -0.296 0.000 1.010 500 S CA 0.931 58.593 58.200 -0.897 0.000 0.972 500 S CB -0.193 62.762 63.200 -0.408 0.000 0.774 500 S HN 0.187 nan 8.310 nan 0.000 0.501 501 N N 0.983 119.571 118.700 -0.188 0.000 2.776 501 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 501 N C -0.262 175.055 175.510 -0.323 0.000 1.112 501 N CA 0.978 53.747 53.050 -0.468 0.000 0.733 501 N CB -1.138 36.961 38.487 -0.647 0.000 1.097 501 N HN 0.839 nan 8.380 nan 0.000 0.558 502 R N 0.657 121.070 120.500 -0.145 0.000 2.538 502 R HA 0.442 4.782 4.340 -0.000 0.000 0.292 502 R C -0.747 175.428 176.300 -0.208 0.000 1.008 502 R CA -0.689 55.296 56.100 -0.192 0.000 0.896 502 R CB 0.702 30.885 30.300 -0.195 0.000 1.187 502 R HN -0.002 nan 8.270 nan 0.000 0.440 503 I N 5.823 126.194 120.570 -0.332 0.000 2.312 503 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 503 I C -0.000 175.838 176.117 -0.464 0.000 1.008 503 I CA -0.315 60.719 61.300 -0.443 0.000 1.226 503 I CB 0.968 38.340 38.000 -1.048 0.000 1.371 503 I HN 0.819 nan 8.210 nan 0.000 0.468 504 Y N 2.364 122.588 120.300 -0.126 0.000 2.482 504 Y HA 0.114 4.664 4.550 0.000 0.000 0.270 504 Y C 0.643 176.527 175.900 -0.027 0.000 1.152 504 Y CA 0.055 58.131 58.100 -0.039 0.000 1.292 504 Y CB 0.466 38.920 38.460 -0.010 0.000 1.070 504 Y HN 0.463 nan 8.280 nan 0.000 0.528 505 D N -1.489 118.922 120.400 0.019 0.000 2.381 505 D HA 0.090 4.730 4.640 -0.000 0.000 0.245 505 D C -0.194 176.099 176.300 -0.012 0.000 1.297 505 D CA -0.495 53.527 54.000 0.037 0.000 0.931 505 D CB -0.208 40.616 40.800 0.040 0.000 1.334 505 D HN 0.035 nan 8.370 nan 0.000 0.535 506 Y N 1.070 121.379 120.300 0.014 0.000 2.421 506 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 506 Y C 2.600 178.531 175.900 0.051 0.000 1.136 506 Y CA 1.475 59.539 58.100 -0.059 0.000 1.255 506 Y CB 0.048 38.325 38.460 -0.306 0.000 0.991 506 Y HN 0.411 nan 8.280 nan 0.000 0.552 507 S N -0.331 115.476 115.700 0.177 0.000 2.469 507 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 507 S C 1.555 176.192 174.600 0.062 0.000 0.998 507 S CA 1.300 59.582 58.200 0.136 0.000 0.957 507 S CB -0.328 62.926 63.200 0.089 0.000 0.764 507 S HN 0.575 nan 8.310 nan 0.000 0.514 508 E N -0.371 119.813 120.200 -0.026 0.000 2.347 508 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 508 E C -0.588 175.777 176.600 -0.392 0.000 1.008 508 E CA 0.445 56.698 56.400 -0.246 0.000 0.852 508 E CB 0.097 29.544 29.700 -0.420 0.000 0.783 508 E HN 0.698 nan 8.360 nan 0.000 0.505 509 Y N 0.381 120.696 120.300 0.026 0.000 2.487 509 Y HA 0.197 4.747 4.550 0.000 0.000 0.337 509 Y C 0.213 176.241 175.900 0.214 0.000 1.076 509 Y CA -1.146 57.005 58.100 0.086 0.000 1.115 509 Y CB 0.996 39.498 38.460 0.070 0.000 1.235 509 Y HN -0.198 nan 8.280 nan 0.000 0.468 510 E N 2.266 122.658 120.200 0.319 0.000 2.265 510 E HA -0.048 4.302 4.350 -0.000 0.000 0.272 510 E C -0.993 175.766 176.600 0.264 0.000 1.067 510 E CA -0.415 56.121 56.400 0.227 0.000 0.900 510 E CB 0.414 30.188 29.700 0.124 0.000 1.017 510 E HN 0.515 nan 8.360 nan 0.000 0.431 511 D N 4.373 124.884 120.400 0.185 0.000 2.339 511 D HA 0.015 4.655 4.640 -0.000 0.000 0.256 511 D C 0.263 176.507 176.300 -0.093 0.000 1.214 511 D CA -0.221 53.729 54.000 -0.083 0.000 0.877 511 D CB 1.209 41.967 40.800 -0.070 0.000 1.111 511 D HN 0.297 nan 8.370 nan 0.000 0.478 512 V N 1.225 121.057 119.914 -0.137 0.000 3.070 512 V HA 0.275 4.395 4.120 -0.000 0.000 0.345 512 V C 0.517 176.523 176.094 -0.146 0.000 1.403 512 V CA -0.586 61.665 62.300 -0.081 0.000 1.155 512 V CB -0.297 31.534 31.823 0.014 0.000 1.140 512 V HN 0.348 nan 8.190 nan 0.000 0.505 513 T N 3.273 117.705 114.554 -0.204 0.000 2.908 513 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 513 T C 0.056 174.690 174.700 -0.111 0.000 1.019 513 T CA 0.914 62.904 62.100 -0.183 0.000 1.152 513 T CB -0.107 68.640 68.868 -0.201 0.000 0.966 513 T HN 0.770 nan 8.240 nan 0.000 0.540 514 N N 1.978 120.629 118.700 -0.081 0.000 2.594 514 N HA 0.121 4.861 4.740 -0.000 0.000 0.280 514 N C -0.068 175.471 175.510 0.049 0.000 1.156 514 N CA -0.534 52.523 53.050 0.013 0.000 0.831 514 N CB 0.935 39.471 38.487 0.081 0.000 1.379 514 N HN 0.352 nan 8.380 nan 0.000 0.536 515 D N 1.651 122.053 120.400 0.002 0.000 2.265 515 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 515 D C 0.577 176.856 176.300 -0.034 0.000 0.977 515 D CA 1.121 55.111 54.000 -0.017 0.000 0.871 515 D CB 0.223 41.006 40.800 -0.028 0.000 0.925 515 D HN 0.618 nan 8.370 nan 0.000 0.485 516 D N -0.624 119.749 120.400 -0.044 0.000 2.309 516 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 516 D C 1.042 177.104 176.300 -0.396 0.000 0.968 516 D CA 0.661 54.534 54.000 -0.212 0.000 0.882 516 D CB -0.193 40.436 40.800 -0.285 0.000 0.918 516 D HN 0.409 nan 8.370 nan 0.000 0.503 517 Y N -0.237 119.995 120.300 -0.113 0.000 2.485 517 Y HA 0.438 4.988 4.550 -0.000 0.000 0.260 517 Y C 0.592 176.416 175.900 -0.126 0.000 1.173 517 Y CA -0.348 57.670 58.100 -0.136 0.000 1.252 517 Y CB 0.403 38.740 38.460 -0.205 0.000 1.123 517 Y HN -0.189 nan 8.280 nan 0.000 0.524 518 A N 0.735 123.546 122.820 -0.015 0.000 2.287 518 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 518 A C -0.551 177.013 177.584 -0.034 0.000 1.220 518 A CA -0.468 51.559 52.037 -0.018 0.000 0.835 518 A CB 0.632 19.622 19.000 -0.016 0.000 1.180 518 A HN 0.317 nan 8.150 nan 0.000 0.500 519 Q N 1.996 121.781 119.800 -0.025 0.000 2.285 519 Q HA 0.438 4.778 4.340 -0.000 0.000 0.269 519 Q C -1.067 174.924 176.000 -0.015 0.000 1.030 519 Q CA -0.535 55.250 55.803 -0.030 0.000 0.788 519 Q CB 2.327 31.038 28.738 -0.044 0.000 1.266 519 Q HN 0.780 nan 8.270 nan 0.000 0.438 520 L N 1.310 122.525 121.223 -0.013 0.000 2.506 520 L HA 0.263 4.603 4.340 -0.000 0.000 0.281 520 L C 0.925 177.792 176.870 -0.005 0.000 1.228 520 L CA 0.195 55.032 54.840 -0.004 0.000 0.850 520 L CB 0.157 42.214 42.059 -0.004 0.000 1.110 520 L HN 0.724 nan 8.230 nan 0.000 0.496 521 G N 0.341 109.142 108.800 0.001 0.000 2.705 521 G HA2 0.183 4.143 3.960 -0.000 0.000 0.299 521 G HA3 0.183 4.143 3.960 -0.000 0.000 0.299 521 G C 0.376 175.277 174.900 0.002 0.000 1.315 521 G CA -0.542 44.559 45.100 0.000 0.000 1.045 521 G HN 0.743 nan 8.290 nan 0.000 0.517 522 N N -0.993 117.708 118.700 0.002 0.000 2.370 522 N HA 0.028 4.768 4.740 -0.000 0.000 0.198 522 N C 0.054 175.569 175.510 0.008 0.000 1.156 522 N CA -0.203 52.850 53.050 0.004 0.000 0.839 522 N CB 0.320 38.808 38.487 0.003 0.000 0.989 522 N HN 0.304 nan 8.380 nan 0.000 0.468 523 N N 0.988 119.695 118.700 0.011 0.000 2.687 523 N HA 0.107 4.847 4.740 -0.000 0.000 0.275 523 N C -1.038 174.484 175.510 0.020 0.000 1.789 523 N CA -0.352 52.707 53.050 0.015 0.000 0.806 523 N CB -0.875 37.621 38.487 0.016 0.000 1.256 523 N HN 0.277 nan 8.380 nan 0.000 0.500 524 N N 1.452 120.164 118.700 0.020 0.000 2.716 524 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 524 N C -1.365 174.164 175.510 0.031 0.000 1.033 524 N CA 1.292 54.357 53.050 0.026 0.000 0.727 524 N CB -0.635 37.871 38.487 0.031 0.000 0.950 524 N HN 0.679 nan 8.380 nan 0.000 0.541 525 D N -1.520 118.896 120.400 0.026 0.000 2.744 525 D HA 0.641 5.281 4.640 -0.000 0.000 0.304 525 D C -0.696 175.618 176.300 0.024 0.000 1.179 525 D CA -0.569 53.448 54.000 0.029 0.000 1.024 525 D CB 1.820 42.636 40.800 0.026 0.000 1.453 525 D HN -0.024 nan 8.370 nan 0.000 0.529 526 V N -0.336 119.594 119.914 0.027 0.000 2.969 526 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 526 V C -1.924 174.186 176.094 0.028 0.000 1.192 526 V CA -0.687 61.627 62.300 0.023 0.000 0.962 526 V CB 1.968 33.807 31.823 0.026 0.000 1.045 526 V HN 0.644 nan 8.190 nan 0.000 0.428 527 N N 5.751 124.463 118.700 0.020 0.000 2.372 527 N HA 0.605 5.345 4.740 -0.000 0.000 0.285 527 N C -1.155 174.378 175.510 0.039 0.000 1.008 527 N CA -0.222 52.845 53.050 0.028 0.000 0.880 527 N CB 2.334 40.825 38.487 0.008 0.000 1.239 527 N HN 0.612 nan 8.380 nan 0.000 0.484 528 I N 1.615 122.233 120.570 0.081 0.000 2.362 528 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 528 I C 0.043 176.229 176.117 0.115 0.000 0.994 528 I CA -0.828 60.515 61.300 0.071 0.000 1.158 528 I CB 1.334 39.399 38.000 0.108 0.000 1.315 528 I HN 0.309 nan 8.210 nan 0.000 0.451 529 N N 5.141 123.872 118.700 0.052 0.000 2.408 529 N HA 0.265 5.005 4.740 -0.000 0.000 0.257 529 N C -0.134 175.341 175.510 -0.058 0.000 1.064 529 N CA 0.098 53.200 53.050 0.086 0.000 0.952 529 N CB 0.517 39.086 38.487 0.136 0.000 1.093 529 N HN 0.382 nan 8.380 nan 0.000 0.490 530 F N 2.172 122.055 119.950 -0.112 0.000 2.717 530 F HA 0.358 4.885 4.527 -0.000 0.000 0.295 530 F C 1.867 177.555 175.800 -0.186 0.000 1.117 530 F CA 0.747 58.608 58.000 -0.232 0.000 1.361 530 F CB -0.208 38.614 39.000 -0.296 0.000 1.112 530 F HN 0.709 nan 8.300 nan 0.000 0.594 531 G N 0.980 109.820 108.800 0.067 0.000 2.569 531 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.259 531 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.259 531 G C -0.229 174.695 174.900 0.040 0.000 1.263 531 G CA -0.323 44.796 45.100 0.033 0.000 0.928 531 G HN 0.367 nan 8.290 nan 0.000 0.572 532 N N 0.927 119.645 118.700 0.030 0.000 2.442 532 N HA 0.491 5.231 4.740 -0.000 0.000 0.265 532 N C 0.405 175.951 175.510 0.061 0.000 1.138 532 N CA 0.453 53.528 53.050 0.041 0.000 0.956 532 N CB 0.558 39.064 38.487 0.032 0.000 1.067 532 N HN 0.736 nan 8.380 nan 0.000 0.474 533 I N -1.751 118.867 120.570 0.081 0.000 2.934 533 I HA 0.528 4.698 4.170 -0.000 0.000 0.306 533 I C -0.896 175.302 176.117 0.135 0.000 1.110 533 I CA -0.789 60.595 61.300 0.141 0.000 1.019 533 I CB 2.556 40.666 38.000 0.183 0.000 1.227 533 I HN 0.273 nan 8.210 nan 0.000 0.434 534 D N 1.068 121.560 120.400 0.153 0.000 2.490 534 D HA 0.185 4.825 4.640 -0.000 0.000 0.246 534 D C -0.326 176.020 176.300 0.078 0.000 1.196 534 D CA 0.161 54.224 54.000 0.106 0.000 0.812 534 D CB 1.063 41.911 40.800 0.079 0.000 1.191 534 D HN 0.532 nan 8.370 nan 0.000 0.531 535 S N 0.741 116.503 115.700 0.102 0.000 2.704 535 S HA 0.644 5.114 4.470 -0.000 0.000 0.305 535 S C -2.624 171.946 174.600 -0.049 0.000 1.107 535 S CA -1.329 56.851 58.200 -0.033 0.000 0.993 535 S CB 1.946 65.049 63.200 -0.161 0.000 1.110 535 S HN -0.151 nan 8.310 nan 0.000 0.534 536 P HA 0.532 nan 4.420 nan 0.000 0.279 536 P C -1.436 175.696 177.300 -0.280 0.000 1.252 536 P CA -0.310 62.706 63.100 -0.141 0.000 0.811 536 P CB 0.358 31.935 31.700 -0.204 0.000 1.035 537 Y N -0.223 120.040 120.300 -0.062 0.000 2.553 537 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 537 Y C 0.014 175.932 175.900 0.030 0.000 1.019 537 Y CA -0.724 57.402 58.100 0.043 0.000 1.032 537 Y CB 1.532 40.107 38.460 0.191 0.000 1.284 537 Y HN 0.110 nan 8.280 nan 0.000 0.466 538 I N 3.657 124.383 120.570 0.261 0.000 2.433 538 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 538 I C -0.924 175.413 176.117 0.365 0.000 1.001 538 I CA -0.598 60.851 61.300 0.247 0.000 1.119 538 I CB 1.594 39.668 38.000 0.123 0.000 1.289 538 I HN 0.365 nan 8.210 nan 0.000 0.438 539 I N 5.807 126.548 120.570 0.285 0.000 2.389 539 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 539 I C -0.334 175.896 176.117 0.189 0.000 0.999 539 I CA -0.648 60.803 61.300 0.252 0.000 1.129 539 I CB 1.791 39.917 38.000 0.210 0.000 1.288 539 I HN 0.496 nan 8.210 nan 0.000 0.444 540 K N 6.363 126.864 120.400 0.169 0.000 2.265 540 K HA 0.680 5.000 4.320 -0.000 0.000 0.267 540 K C -1.514 175.120 176.600 0.057 0.000 0.994 540 K CA -0.466 55.868 56.287 0.078 0.000 0.860 540 K CB 1.492 33.946 32.500 -0.077 0.000 1.099 540 K HN 0.423 nan 8.250 nan 0.000 0.448 541 V N 6.057 126.011 119.914 0.066 0.000 2.540 541 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 541 V C -0.334 175.801 176.094 0.070 0.000 1.035 541 V CA -0.852 61.489 62.300 0.067 0.000 0.873 541 V CB 1.645 33.520 31.823 0.087 0.000 0.992 541 V HN 0.710 nan 8.190 nan 0.000 0.428 542 I N 4.358 124.958 120.570 0.049 0.000 2.382 542 I HA 0.560 4.730 4.170 -0.000 0.000 0.286 542 I C 0.108 176.256 176.117 0.051 0.000 1.002 542 I CA -0.021 61.306 61.300 0.045 0.000 1.135 542 I CB 1.783 39.795 38.000 0.020 0.000 1.288 542 I HN 0.773 nan 8.210 nan 0.000 0.448 543 S N 3.789 119.531 115.700 0.070 0.000 2.599 543 S HA 0.906 5.376 4.470 -0.000 0.000 0.294 543 S C -0.316 174.329 174.600 0.075 0.000 1.094 543 S CA -0.851 57.393 58.200 0.073 0.000 0.931 543 S CB 1.971 65.233 63.200 0.103 0.000 1.093 543 S HN 0.563 nan 8.310 nan 0.000 0.488 544 K N 0.170 120.604 120.400 0.055 0.000 2.090 544 K HA 0.733 5.053 4.320 -0.000 0.000 0.249 544 K C -0.674 175.985 176.600 0.098 0.000 0.995 544 K CA -0.550 55.748 56.287 0.018 0.000 0.914 544 K CB 0.248 32.727 32.500 -0.035 0.000 1.057 544 K HN 1.122 nan 8.250 nan 0.000 0.462 545 Y N -1.648 118.678 120.300 0.043 0.000 2.545 545 Y HA 0.527 5.077 4.550 -0.000 0.000 0.348 545 Y C -0.261 175.637 175.900 -0.003 0.000 1.002 545 Y CA -1.933 56.183 58.100 0.028 0.000 1.039 545 Y CB 1.422 39.902 38.460 0.034 0.000 1.271 545 Y HN 0.613 nan 8.280 nan 0.000 0.467 546 D N 3.539 124.034 120.400 0.158 0.000 2.426 546 D HA 0.086 4.726 4.640 -0.000 0.000 0.261 546 D C -1.795 174.490 176.300 -0.026 0.000 1.245 546 D CA -1.640 52.371 54.000 0.020 0.000 0.917 546 D CB 1.215 42.038 40.800 0.039 0.000 1.123 546 D HN 0.423 nan 8.370 nan 0.000 0.508 547 P HA -0.083 nan 4.420 nan 0.000 0.221 547 P C 0.314 177.489 177.300 -0.209 0.000 1.145 547 P CA 1.039 63.812 63.100 -0.544 0.000 0.795 547 P CB 0.126 31.316 31.700 -0.850 0.000 0.775 548 N N -1.114 117.511 118.700 -0.125 0.000 2.521 548 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 548 N C 0.270 175.753 175.510 -0.046 0.000 1.146 548 N CA 0.068 53.075 53.050 -0.072 0.000 0.893 548 N CB -0.155 38.297 38.487 -0.058 0.000 0.975 548 N HN 0.188 nan 8.380 nan 0.000 0.451 549 K N 1.359 121.744 120.400 -0.024 0.000 2.401 549 K HA -0.031 4.289 4.320 -0.000 0.000 0.278 549 K C 0.114 176.648 176.600 -0.109 0.000 1.018 549 K CA 0.179 56.442 56.287 -0.039 0.000 0.981 549 K CB 0.597 33.091 32.500 -0.011 0.000 0.933 549 K HN 0.198 nan 8.250 nan 0.000 0.477 550 D N 0.203 120.540 120.400 -0.104 0.000 2.433 550 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 550 D C -0.395 175.817 176.300 -0.146 0.000 1.114 550 D CA 0.008 53.930 54.000 -0.129 0.000 0.837 550 D CB 0.354 41.117 40.800 -0.062 0.000 0.984 550 D HN 0.275 nan 8.370 nan 0.000 0.505 551 D N -0.209 120.116 120.400 -0.124 0.000 2.469 551 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 551 D C 0.062 176.350 176.300 -0.020 0.000 1.173 551 D CA -0.781 53.206 54.000 -0.022 0.000 0.882 551 D CB 0.459 41.287 40.800 0.046 0.000 1.129 551 D HN -0.205 nan 8.370 nan 0.000 0.549 552 Y N 1.353 121.693 120.300 0.068 0.000 2.315 552 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 552 Y C 2.570 178.513 175.900 0.072 0.000 1.154 552 Y CA 1.823 59.930 58.100 0.011 0.000 1.229 552 Y CB -0.356 38.101 38.460 -0.005 0.000 0.980 552 Y HN 0.476 nan 8.280 nan 0.000 0.540 553 T N -3.606 111.132 114.554 0.307 0.000 3.163 553 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 553 T C 1.317 176.089 174.700 0.121 0.000 1.156 553 T CA 0.968 63.185 62.100 0.196 0.000 1.072 553 T CB -0.771 68.187 68.868 0.151 0.000 0.937 553 T HN 0.395 nan 8.240 nan 0.000 0.528 554 T N -0.441 114.166 114.554 0.088 0.000 3.206 554 T HA 0.432 4.782 4.350 -0.000 0.000 0.253 554 T C 0.322 175.052 174.700 0.050 0.000 1.042 554 T CA -0.604 61.531 62.100 0.059 0.000 0.931 554 T CB -0.697 68.193 68.868 0.037 0.000 1.029 554 T HN 0.478 nan 8.240 nan 0.000 0.564 555 I N 2.197 122.794 120.570 0.044 0.000 2.306 555 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 555 I C -0.229 175.998 176.117 0.183 0.000 1.036 555 I CA -0.506 60.803 61.300 0.016 0.000 1.221 555 I CB 1.087 38.961 38.000 -0.210 0.000 1.385 555 I HN 0.279 nan 8.210 nan 0.000 0.472 556 Q N 6.636 126.566 119.800 0.216 0.000 2.331 556 Q HA 0.475 4.815 4.340 -0.000 0.000 0.272 556 Q C -1.537 174.614 176.000 0.251 0.000 1.062 556 Q CA -0.745 55.216 55.803 0.263 0.000 0.806 556 Q CB 2.720 31.538 28.738 0.134 0.000 1.312 556 Q HN 0.612 nan 8.270 nan 0.000 0.431 557 Q N 1.613 121.548 119.800 0.225 0.000 2.356 557 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 557 Q C -1.573 174.433 176.000 0.009 0.000 1.058 557 Q CA -0.426 55.467 55.803 0.149 0.000 0.802 557 Q CB 2.489 31.391 28.738 0.274 0.000 1.303 557 Q HN 0.655 nan 8.270 nan 0.000 0.444 558 T N 2.183 116.756 114.554 0.031 0.000 2.855 558 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 558 T C -0.996 173.719 174.700 0.024 0.000 1.007 558 T CA -0.505 61.604 62.100 0.015 0.000 1.009 558 T CB 1.361 70.242 68.868 0.022 0.000 0.983 558 T HN 0.378 nan 8.240 nan 0.000 0.455 559 V N 2.575 122.506 119.914 0.028 0.000 2.656 559 V HA 0.677 4.797 4.120 -0.000 0.000 0.307 559 V C -0.213 175.906 176.094 0.043 0.000 1.051 559 V CA -0.779 61.539 62.300 0.031 0.000 0.893 559 V CB 2.206 34.036 31.823 0.012 0.000 0.999 559 V HN 0.996 nan 8.190 nan 0.000 0.426 560 T N 5.335 119.908 114.554 0.033 0.000 2.879 560 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 560 T C -0.572 174.137 174.700 0.016 0.000 0.993 560 T CA -0.300 61.821 62.100 0.034 0.000 0.975 560 T CB 1.451 70.339 68.868 0.033 0.000 0.981 560 T HN 0.686 nan 8.240 nan 0.000 0.439 561 M N 3.664 123.273 119.600 0.016 0.000 2.205 561 M HA 0.461 4.941 4.480 -0.000 0.000 0.344 561 M C -0.725 175.583 176.300 0.012 0.000 1.085 561 M CA -0.525 54.769 55.300 -0.011 0.000 1.001 561 M CB 1.292 33.872 32.600 -0.033 0.000 1.626 561 M HN 0.609 nan 8.290 nan 0.000 0.442 562 Q N 3.637 123.432 119.800 -0.009 0.000 2.337 562 Q HA 0.609 4.949 4.340 -0.000 0.000 0.266 562 Q C -1.435 174.570 176.000 0.009 0.000 1.023 562 Q CA -0.550 55.252 55.803 -0.003 0.000 0.829 562 Q CB 1.929 30.593 28.738 -0.124 0.000 1.306 562 Q HN 0.814 nan 8.270 nan 0.000 0.449 563 T N -0.315 114.282 114.554 0.071 0.000 2.906 563 T HA 0.508 4.857 4.350 -0.000 0.000 0.295 563 T C -0.464 174.314 174.700 0.131 0.000 1.061 563 T CA -0.697 61.448 62.100 0.074 0.000 1.000 563 T CB 1.794 70.705 68.868 0.071 0.000 1.103 563 T HN 0.394 nan 8.240 nan 0.000 0.486 564 T N 2.613 117.229 114.554 0.103 0.000 2.767 564 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 564 T C 1.215 175.968 174.700 0.089 0.000 0.963 564 T CA -0.522 61.656 62.100 0.130 0.000 1.019 564 T CB 0.359 69.281 68.868 0.090 0.000 0.923 564 T HN 0.702 nan 8.240 nan 0.000 0.468 565 I N 1.048 121.671 120.570 0.089 0.000 3.968 565 I HA 0.390 4.560 4.170 -0.000 0.000 0.328 565 I C 0.442 176.589 176.117 0.051 0.000 1.290 565 I CA -0.131 61.201 61.300 0.053 0.000 1.163 565 I CB -0.196 37.826 38.000 0.038 0.000 1.024 565 I HN 0.459 nan 8.210 nan 0.000 0.413 566 N N 1.660 120.398 118.700 0.063 0.000 2.581 566 N HA 0.110 4.850 4.740 -0.000 0.000 0.279 566 N C 0.921 176.466 175.510 0.057 0.000 1.124 566 N CA -0.164 52.935 53.050 0.081 0.000 0.833 566 N CB 1.012 39.552 38.487 0.089 0.000 1.338 566 N HN 0.152 nan 8.380 nan 0.000 0.533 567 E N 2.582 122.770 120.200 -0.020 0.000 2.265 567 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 567 E C 0.263 176.725 176.600 -0.231 0.000 0.996 567 E CA 1.461 57.763 56.400 -0.163 0.000 0.832 567 E CB -0.393 29.124 29.700 -0.304 0.000 0.756 567 E HN 0.724 nan 8.360 nan 0.000 0.491 568 Y N 1.758 122.073 120.300 0.026 0.000 2.269 568 Y HA -0.017 4.533 4.550 0.000 0.000 0.294 568 Y C 2.782 178.697 175.900 0.024 0.000 1.120 568 Y CA 1.654 59.767 58.100 0.022 0.000 1.159 568 Y CB -0.175 38.294 38.460 0.015 0.000 1.024 568 Y HN 0.255 nan 8.280 nan 0.000 0.532 569 T N -4.623 110.038 114.554 0.178 0.000 3.037 569 T HA 0.344 4.694 4.350 -0.000 0.000 0.251 569 T C 1.842 176.596 174.700 0.091 0.000 1.079 569 T CA 0.550 62.717 62.100 0.111 0.000 1.067 569 T CB 0.017 68.935 68.868 0.083 0.000 0.948 569 T HN 0.448 nan 8.240 nan 0.000 0.496 570 G N 1.573 110.428 108.800 0.092 0.000 2.179 570 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 570 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 570 G C -0.141 174.861 174.900 0.171 0.000 0.977 570 G CA 0.265 45.436 45.100 0.119 0.000 0.641 570 G HN 0.893 nan 8.290 nan 0.000 0.533 571 E N 0.358 120.611 120.200 0.088 0.000 2.529 571 E HA 0.375 4.725 4.350 -0.000 0.000 0.259 571 E C 0.538 177.183 176.600 0.073 0.000 0.966 571 E CA 0.039 56.437 56.400 -0.003 0.000 0.937 571 E CB -0.051 29.628 29.700 -0.034 0.000 0.923 571 E HN 0.666 nan 8.360 nan 0.000 0.468 572 F N 2.648 122.608 119.950 0.017 0.000 2.654 572 F HA 0.755 5.282 4.527 -0.000 0.000 0.334 572 F C -0.656 175.153 175.800 0.016 0.000 1.078 572 F CA -1.311 56.699 58.000 0.016 0.000 0.986 572 F CB 1.063 40.073 39.000 0.017 0.000 1.362 572 F HN 0.132 nan 8.300 nan 0.000 0.498 573 R N 0.173 120.873 120.500 0.333 0.000 2.808 573 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 573 R C -1.299 175.156 176.300 0.258 0.000 0.995 573 R CA -0.632 55.590 56.100 0.202 0.000 0.917 573 R CB 1.969 32.329 30.300 0.099 0.000 1.217 573 R HN 1.030 nan 8.270 nan 0.000 0.471 574 T N -2.121 112.545 114.554 0.187 0.000 2.900 574 T HA 0.857 5.207 4.350 -0.000 0.000 0.295 574 T C -0.917 173.843 174.700 0.099 0.000 1.044 574 T CA -0.884 61.303 62.100 0.145 0.000 0.995 574 T CB 2.304 71.266 68.868 0.157 0.000 1.072 574 T HN 0.581 nan 8.240 nan 0.000 0.473 575 A N 1.690 124.561 122.820 0.086 0.000 2.359 575 A HA 0.808 5.128 4.320 -0.000 0.000 0.303 575 A C -0.249 177.386 177.584 0.085 0.000 1.066 575 A CA -0.751 51.337 52.037 0.085 0.000 0.730 575 A CB 1.629 20.688 19.000 0.097 0.000 1.211 575 A HN 0.852 nan 8.150 nan 0.000 0.439 576 S N 0.152 115.901 115.700 0.081 0.000 2.638 576 S HA 0.880 5.350 4.470 -0.000 0.000 0.302 576 S C -1.461 173.211 174.600 0.121 0.000 1.096 576 S CA -0.335 57.915 58.200 0.083 0.000 0.953 576 S CB 1.294 64.518 63.200 0.040 0.000 1.107 576 S HN 0.636 nan 8.310 nan 0.000 0.503 577 Y N 0.704 120.979 120.300 -0.042 0.000 2.581 577 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 577 Y C -1.630 174.213 175.900 -0.094 0.000 1.108 577 Y CA -0.693 57.364 58.100 -0.071 0.000 1.033 577 Y CB 1.797 40.202 38.460 -0.091 0.000 1.318 577 Y HN 0.891 nan 8.280 nan 0.000 0.459 578 D N 1.193 121.593 120.400 0.001 0.000 2.661 578 D HA 0.429 5.069 4.640 -0.000 0.000 0.228 578 D C -1.901 174.326 176.300 -0.121 0.000 1.210 578 D CA -0.778 53.189 54.000 -0.056 0.000 0.826 578 D CB 1.549 42.314 40.800 -0.058 0.000 1.542 578 D HN 0.299 nan 8.370 nan 0.000 0.447 579 N N -0.219 118.309 118.700 -0.286 0.000 2.240 579 N HA 0.632 5.372 4.740 -0.000 0.000 0.302 579 N C -1.231 174.158 175.510 -0.203 0.000 1.106 579 N CA -0.501 52.292 53.050 -0.428 0.000 0.778 579 N CB 2.254 40.107 38.487 -1.058 0.000 1.431 579 N HN 0.524 nan 8.380 nan 0.000 0.479 580 T N 1.163 115.750 114.554 0.055 0.000 2.886 580 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 580 T C 0.369 175.271 174.700 0.337 0.000 1.012 580 T CA -0.566 61.687 62.100 0.256 0.000 0.982 580 T CB 1.464 70.409 68.868 0.129 0.000 1.018 580 T HN 0.203 nan 8.240 nan 0.000 0.451 581 I N 2.575 123.339 120.570 0.322 0.000 2.634 581 I HA 0.495 4.665 4.170 -0.000 0.000 0.284 581 I C 0.674 176.892 176.117 0.169 0.000 1.124 581 I CA -0.155 61.255 61.300 0.184 0.000 1.417 581 I CB 0.408 38.419 38.000 0.018 0.000 1.396 581 I HN 0.785 nan 8.210 nan 0.000 0.571 582 A N 6.729 129.626 122.820 0.129 0.000 2.469 582 A HA 0.923 5.243 4.320 -0.000 0.000 0.299 582 A C -1.031 176.649 177.584 0.159 0.000 1.098 582 A CA -0.444 51.657 52.037 0.108 0.000 0.737 582 A CB 2.029 21.077 19.000 0.081 0.000 1.312 582 A HN 0.611 nan 8.150 nan 0.000 0.414 583 F N -0.581 119.412 119.950 0.072 0.000 2.668 583 F HA 0.835 5.362 4.527 -0.000 0.000 0.309 583 F C -0.339 175.547 175.800 0.143 0.000 1.117 583 F CA -0.344 57.700 58.000 0.074 0.000 0.951 583 F CB 1.201 40.194 39.000 -0.012 0.000 1.323 583 F HN 0.863 nan 8.300 nan 0.000 0.451 584 S N -0.059 115.852 115.700 0.352 0.000 2.661 584 S HA 0.933 5.403 4.470 -0.000 0.000 0.285 584 S C -0.905 173.840 174.600 0.242 0.000 1.138 584 S CA -0.215 58.095 58.200 0.184 0.000 0.855 584 S CB 1.689 64.922 63.200 0.056 0.000 1.136 584 S HN 1.325 nan 8.310 nan 0.000 0.484 585 T N -1.639 113.001 114.554 0.143 0.000 2.887 585 T HA 0.847 5.197 4.350 -0.000 0.000 0.292 585 T C -0.483 174.245 174.700 0.047 0.000 1.087 585 T CA -0.682 61.489 62.100 0.118 0.000 1.009 585 T CB 1.493 70.451 68.868 0.151 0.000 1.203 585 T HN 0.666 nan 8.240 nan 0.000 0.518 586 S N 0.453 116.177 115.700 0.041 0.000 2.634 586 S HA 0.930 5.400 4.470 -0.000 0.000 0.296 586 S C -0.813 173.813 174.600 0.044 0.000 1.104 586 S CA -0.834 57.382 58.200 0.026 0.000 0.920 586 S CB 1.682 64.892 63.200 0.015 0.000 1.111 586 S HN 1.281 nan 8.310 nan 0.000 0.493 587 S N -0.364 115.359 115.700 0.039 0.000 2.570 587 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 587 S C -0.795 173.822 174.600 0.029 0.000 1.149 587 S CA -0.919 57.306 58.200 0.042 0.000 0.837 587 S CB 1.557 64.781 63.200 0.040 0.000 1.124 587 S HN 1.079 nan 8.310 nan 0.000 0.465 588 G N -0.280 108.530 108.800 0.017 0.000 2.723 588 G HA2 0.690 4.650 3.960 -0.000 0.000 0.295 588 G HA3 0.690 4.650 3.960 -0.000 0.000 0.295 588 G C -0.907 173.961 174.900 -0.054 0.000 1.464 588 G CA -0.173 44.907 45.100 -0.033 0.000 1.012 588 G HN 1.158 nan 8.290 nan 0.000 0.522 589 Q N -0.047 119.712 119.800 -0.069 0.000 2.394 589 Q HA 0.952 5.292 4.340 -0.000 0.000 0.273 589 Q C -0.009 175.903 176.000 -0.147 0.000 1.089 589 Q CA -0.492 55.259 55.803 -0.086 0.000 0.812 589 Q CB 2.582 31.291 28.738 -0.048 0.000 1.353 589 Q HN 2.021 nan 8.270 nan 0.000 0.438 590 G N -0.477 108.225 108.800 -0.163 0.000 2.687 590 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 590 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 590 G C -1.595 173.215 174.900 -0.149 0.000 1.420 590 G CA -0.431 44.554 45.100 -0.193 0.000 0.796 590 G HN 0.871 nan 8.290 nan 0.000 0.485 591 Q N -1.490 118.245 119.800 -0.108 0.000 2.468 591 Q HA 0.589 4.929 4.340 -0.000 0.000 0.263 591 Q C -0.619 175.404 176.000 0.040 0.000 0.979 591 Q CA 0.053 55.835 55.803 -0.035 0.000 0.932 591 Q CB 1.658 30.374 28.738 -0.037 0.000 1.462 591 Q HN 1.310 nan 8.270 nan 0.000 0.403 592 G N 1.480 110.338 108.800 0.097 0.000 2.658 592 G HA2 0.698 4.658 3.960 -0.000 0.000 0.292 592 G HA3 0.698 4.658 3.960 -0.000 0.000 0.292 592 G C -1.396 173.598 174.900 0.157 0.000 1.320 592 G CA -0.624 44.560 45.100 0.141 0.000 0.933 592 G HN 0.503 nan 8.290 nan 0.000 0.476 593 D N -0.208 120.302 120.400 0.183 0.000 2.192 593 D HA 0.492 5.132 4.640 -0.000 0.000 0.246 593 D C 0.515 176.917 176.300 0.169 0.000 1.042 593 D CA -0.075 54.021 54.000 0.160 0.000 0.847 593 D CB 1.643 42.486 40.800 0.072 0.000 1.186 593 D HN 0.541 nan 8.370 nan 0.000 0.461 594 L N 2.186 123.477 121.223 0.113 0.000 2.315 594 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 594 L C -1.782 175.036 176.870 -0.087 0.000 1.089 594 L CA -1.414 53.357 54.840 -0.114 0.000 0.833 594 L CB -0.857 41.122 42.059 -0.134 0.000 1.170 594 L HN 0.278 nan 8.230 nan 0.000 0.442 595 P HA 0.467 nan 4.420 nan 0.000 0.266 595 P C -1.347 175.914 177.300 -0.065 0.000 1.186 595 P CA 0.510 63.565 63.100 -0.074 0.000 0.767 595 P CB -0.322 31.326 31.700 -0.087 0.000 0.820 596 P HA 0.000 nan 4.420 nan 0.000 0.216 596 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 596 P CB 0.000 31.686 31.700 -0.023 0.000 0.726