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 2gxa_1_E DATA FIRST_RESID 304 DATA SEQUENCE GSLQTEKFDF GTMVQWAYDH KYAEESKIAY EYALAAGSDS NARAFLATNS DATA SEQUENCE QAKHVKDCAT MVRHYLRAET QALSMPAYIK ARCKLATGEG SWKSILTFFN DATA SEQUENCE YQNIELITFI NALKLWLKGI PKKNCLAFIG PPNTGKSMLC NSLIHFLGGS DATA SEQUENCE VLSFANHKSH FWLASLADTR AALVDDATHA CWRYFDTYLR NALDGYPVSI DATA SEQUENCE DRKHKAAVQI KAPPLLVTSN IDVQAEDRYL YLHSRVQTFR FEQPCTDESG DATA SEQUENCE EQPFNITDAD WKSFFVRLWG RLDL 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 304 G HA2 0.000 nan 3.960 nan 0.000 0.244 304 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 304 G C 0.000 174.904 174.900 0.007 0.000 0.946 304 G CA 0.000 45.104 45.100 0.006 0.000 0.502 305 S N -0.428 115.276 115.700 0.007 0.000 2.588 305 S HA 0.748 5.217 4.470 -0.003 0.000 0.275 305 S C -0.492 174.113 174.600 0.008 0.000 1.130 305 S CA -0.267 57.937 58.200 0.008 0.000 0.855 305 S CB 1.396 64.600 63.200 0.006 0.000 1.116 305 S HN 2.288 nan 8.310 nan 0.000 0.472 306 L N 2.872 124.100 121.223 0.009 0.000 3.000 306 L HA -0.118 4.221 4.340 -0.003 0.000 0.682 306 L C -1.181 175.695 176.870 0.010 0.000 1.047 306 L CA 0.601 55.446 54.840 0.008 0.000 1.334 306 L CB -1.220 40.843 42.059 0.006 0.000 1.859 306 L HN 0.975 nan 8.230 nan 0.000 0.890 307 Q N 2.806 122.613 119.800 0.013 0.000 2.257 307 Q HA 0.425 4.764 4.340 -0.003 0.000 0.255 307 Q C 0.820 176.829 176.000 0.014 0.000 0.920 307 Q CA 0.185 55.997 55.803 0.016 0.000 0.927 307 Q CB 1.489 30.241 28.738 0.023 0.000 1.229 307 Q HN 0.574 nan 8.270 nan 0.000 0.433 308 T N 0.854 115.416 114.554 0.014 0.000 2.969 308 T HA 0.015 4.363 4.350 -0.003 0.000 0.250 308 T C 0.857 175.566 174.700 0.015 0.000 1.021 308 T CA 0.123 62.230 62.100 0.011 0.000 1.003 308 T CB 0.397 69.270 68.868 0.007 0.000 1.040 308 T HN 0.417 nan 8.240 nan 0.000 0.492 309 E N 1.449 121.663 120.200 0.023 0.000 2.371 309 E HA 0.094 4.442 4.350 -0.003 0.000 0.194 309 E C 0.770 177.404 176.600 0.057 0.000 1.012 309 E CA 0.105 56.525 56.400 0.033 0.000 0.860 309 E CB 0.051 29.770 29.700 0.031 0.000 0.811 309 E HN 0.421 nan 8.360 nan 0.000 0.502 310 K N 1.143 121.575 120.400 0.053 0.000 2.572 310 K HA -0.180 4.139 4.320 -0.003 0.000 0.273 310 K C -0.155 176.505 176.600 0.100 0.000 0.990 310 K CA -0.065 56.268 56.287 0.077 0.000 1.097 310 K CB 0.081 32.610 32.500 0.047 0.000 0.819 310 K HN -0.161 nan 8.250 nan 0.000 0.482 311 F N 4.175 124.144 119.950 0.030 0.000 2.557 311 F HA 0.030 4.555 4.527 -0.003 0.000 0.384 311 F C -0.013 175.814 175.800 0.046 0.000 1.057 311 F CA -0.350 57.677 58.000 0.044 0.000 1.169 311 F CB 0.251 39.270 39.000 0.032 0.000 1.070 311 F HN 0.497 nan 8.300 nan 0.000 0.554 312 D N 6.033 125.950 120.400 -0.805 0.000 2.392 312 D HA 0.110 4.749 4.640 -0.003 0.000 0.228 312 D C 0.718 176.416 176.300 -1.004 0.000 1.074 312 D CA -0.463 53.119 54.000 -0.696 0.000 0.838 312 D CB 0.399 41.025 40.800 -0.289 0.000 1.067 312 D HN 0.418 nan 8.370 nan 0.000 0.511 313 F N 3.898 123.264 119.950 -0.972 0.000 2.025 313 F HA -0.028 4.497 4.527 -0.003 0.000 0.297 313 F C 2.204 177.897 175.800 -0.178 0.000 1.132 313 F CA 2.432 60.146 58.000 -0.476 0.000 1.191 313 F CB -0.626 38.307 39.000 -0.111 0.000 0.963 313 F HN 0.519 nan 8.300 nan 0.000 0.481 314 G N -0.883 107.853 108.800 -0.108 0.000 2.547 314 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.221 314 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.221 314 G C 1.640 176.443 174.900 -0.162 0.000 1.140 314 G CA 1.701 46.738 45.100 -0.106 0.000 0.760 314 G HN 0.444 nan 8.290 nan 0.000 0.583 315 T N 0.610 115.067 114.554 -0.162 0.000 2.652 315 T HA -0.205 4.143 4.350 -0.003 0.000 0.267 315 T C 2.243 176.915 174.700 -0.048 0.000 1.039 315 T CA 1.603 63.660 62.100 -0.072 0.000 1.153 315 T CB -0.260 68.580 68.868 -0.047 0.000 0.863 315 T HN 0.324 nan 8.240 nan 0.000 0.428 316 M N 0.883 120.378 119.600 -0.175 0.000 2.110 316 M HA -0.189 4.289 4.480 -0.003 0.000 0.257 316 M C 2.220 178.436 176.300 -0.139 0.000 1.071 316 M CA 1.813 56.937 55.300 -0.294 0.000 1.096 316 M CB -0.550 31.779 32.600 -0.452 0.000 1.300 316 M HN 0.102 nan 8.290 nan 0.000 0.411 317 V N 0.636 120.356 119.914 -0.323 0.000 2.231 317 V HA -0.367 3.751 4.120 -0.003 0.000 0.250 317 V C 2.530 178.677 176.094 0.088 0.000 1.058 317 V CA 2.195 64.413 62.300 -0.137 0.000 1.022 317 V CB -1.184 30.522 31.823 -0.195 0.000 0.640 317 V HN 0.589 nan 8.190 nan 0.000 0.445 318 Q N -1.363 118.477 119.800 0.067 0.000 2.062 318 Q HA -0.290 4.048 4.340 -0.003 0.000 0.209 318 Q C 1.917 178.032 176.000 0.192 0.000 0.996 318 Q CA 2.682 58.550 55.803 0.108 0.000 0.859 318 Q CB -0.540 28.227 28.738 0.047 0.000 0.920 318 Q HN 0.843 nan 8.270 nan 0.000 0.415 319 W N 0.831 122.134 121.300 0.004 0.000 2.304 319 W HA -0.307 4.351 4.660 -0.003 0.000 0.328 319 W C 2.365 178.913 176.519 0.049 0.000 1.242 319 W CA 2.984 60.357 57.345 0.047 0.000 1.243 319 W CB -0.937 28.616 29.460 0.154 0.000 1.170 319 W HN 0.169 nan 8.180 nan 0.000 0.460 320 A N -0.400 122.491 122.820 0.118 0.000 1.915 320 A HA -0.351 3.967 4.320 -0.003 0.000 0.220 320 A C 1.998 179.480 177.584 -0.170 0.000 1.198 320 A CA 2.217 54.159 52.037 -0.159 0.000 0.647 320 A CB -1.883 17.179 19.000 0.103 0.000 0.825 320 A HN 0.713 nan 8.150 nan 0.000 0.456 321 Y N 1.035 121.272 120.300 -0.104 0.000 2.097 321 Y HA -0.278 4.270 4.550 -0.003 0.000 0.282 321 Y C 2.127 177.904 175.900 -0.206 0.000 1.152 321 Y CA 2.252 60.303 58.100 -0.081 0.000 1.136 321 Y CB -0.278 38.189 38.460 0.012 0.000 0.975 321 Y HN 0.383 nan 8.280 nan 0.000 0.498 322 D N -0.720 119.560 120.400 -0.199 0.000 2.116 322 D HA -0.223 4.415 4.640 -0.003 0.000 0.193 322 D C 1.766 177.683 176.300 -0.639 0.000 0.998 322 D CA 1.851 55.606 54.000 -0.408 0.000 0.836 322 D CB -0.549 40.008 40.800 -0.404 0.000 0.951 322 D HN 0.583 nan 8.370 nan 0.000 0.449 323 H N 0.458 119.114 119.070 -0.690 0.000 2.547 323 H HA 0.113 4.667 4.556 -0.003 0.000 0.266 323 H C 0.530 175.387 175.328 -0.785 0.000 0.988 323 H CA 0.361 55.844 56.048 -0.940 0.000 1.147 323 H CB 0.303 28.960 29.762 -1.842 0.000 1.365 323 H HN 0.193 nan 8.280 nan 0.000 0.589 324 K N 0.011 120.124 120.400 -0.479 0.000 3.129 324 K HA -0.206 4.113 4.320 -0.003 0.000 0.273 324 K C -0.889 175.672 176.600 -0.064 0.000 1.123 324 K CA 0.351 56.467 56.287 -0.284 0.000 0.800 324 K CB -1.894 30.472 32.500 -0.224 0.000 1.238 324 K HN 0.495 nan 8.250 nan 0.000 0.492 325 Y N -0.151 120.044 120.300 -0.175 0.000 2.452 325 Y HA 0.238 4.786 4.550 -0.003 0.000 0.348 325 Y C 1.312 177.163 175.900 -0.081 0.000 0.985 325 Y CA -0.463 57.550 58.100 -0.146 0.000 1.214 325 Y CB 1.043 39.354 38.460 -0.248 0.000 1.136 325 Y HN 0.245 nan 8.280 nan 0.000 0.523 326 A N 2.882 125.762 122.820 0.101 0.000 2.469 326 A HA 0.101 4.419 4.320 -0.003 0.000 0.245 326 A C 0.139 177.747 177.584 0.040 0.000 1.221 326 A CA -0.360 51.712 52.037 0.059 0.000 0.946 326 A CB 0.112 19.130 19.000 0.030 0.000 1.049 326 A HN 0.777 nan 8.150 nan 0.000 0.529 327 E N 0.290 120.506 120.200 0.027 0.000 2.151 327 E HA 0.422 4.770 4.350 -0.003 0.000 0.275 327 E C -0.318 176.296 176.600 0.022 0.000 0.936 327 E CA -0.628 55.779 56.400 0.011 0.000 0.777 327 E CB 1.164 30.857 29.700 -0.012 0.000 1.108 327 E HN 0.286 nan 8.360 nan 0.000 0.401 328 E N 1.838 122.062 120.200 0.039 0.000 2.119 328 E HA -0.371 3.977 4.350 -0.003 0.000 0.221 328 E C 1.758 178.393 176.600 0.058 0.000 1.062 328 E CA 2.290 58.727 56.400 0.062 0.000 0.894 328 E CB -0.247 29.489 29.700 0.060 0.000 0.785 328 E HN 0.656 nan 8.360 nan 0.000 0.472 329 S N 0.433 116.152 115.700 0.031 0.000 2.390 329 S HA -0.362 4.107 4.470 -0.003 0.000 0.234 329 S C 1.866 176.484 174.600 0.029 0.000 1.063 329 S CA 2.295 60.507 58.200 0.019 0.000 1.108 329 S CB -0.206 62.982 63.200 -0.021 0.000 0.975 329 S HN 0.216 nan 8.310 nan 0.000 0.442 330 K N 0.331 120.721 120.400 -0.017 0.000 1.964 330 K HA -0.013 4.305 4.320 -0.003 0.000 0.218 330 K C 2.087 178.700 176.600 0.022 0.000 1.043 330 K CA 1.728 57.975 56.287 -0.065 0.000 0.966 330 K CB -0.573 31.775 32.500 -0.253 0.000 0.739 330 K HN 0.456 nan 8.250 nan 0.000 0.443 331 I N 1.065 121.650 120.570 0.025 0.000 2.419 331 I HA -0.469 3.700 4.170 -0.003 0.000 0.229 331 I C 2.388 178.661 176.117 0.260 0.000 0.948 331 I CA 1.790 63.223 61.300 0.222 0.000 1.247 331 I CB -0.832 37.270 38.000 0.170 0.000 0.956 331 I HN 0.501 nan 8.210 nan 0.000 0.388 332 A N -0.053 122.865 122.820 0.162 0.000 1.863 332 A HA -0.354 3.964 4.320 -0.003 0.000 0.218 332 A C 2.196 179.924 177.584 0.239 0.000 1.233 332 A CA 2.593 54.734 52.037 0.174 0.000 0.655 332 A CB -1.522 17.598 19.000 0.200 0.000 0.839 332 A HN 0.604 nan 8.150 nan 0.000 0.454 333 Y N 0.484 120.841 120.300 0.096 0.000 2.030 333 Y HA -0.268 4.281 4.550 -0.003 0.000 0.274 333 Y C 2.402 178.372 175.900 0.117 0.000 1.153 333 Y CA 2.713 60.861 58.100 0.081 0.000 1.115 333 Y CB -0.741 37.734 38.460 0.025 0.000 0.969 333 Y HN 0.432 nan 8.280 nan 0.000 0.488 334 E N -0.926 119.363 120.200 0.149 0.000 2.171 334 E HA -0.253 4.095 4.350 -0.003 0.000 0.197 334 E C 1.946 178.748 176.600 0.336 0.000 0.997 334 E CA 1.599 58.087 56.400 0.147 0.000 0.810 334 E CB -0.651 29.170 29.700 0.202 0.000 0.738 334 E HN 0.663 nan 8.360 nan 0.000 0.467 335 Y N -0.315 120.043 120.300 0.097 0.000 2.176 335 Y HA 0.091 4.639 4.550 -0.003 0.000 0.291 335 Y C 2.093 177.807 175.900 -0.311 0.000 1.122 335 Y CA 1.219 59.024 58.100 -0.493 0.000 1.128 335 Y CB -0.758 37.270 38.460 -0.721 0.000 1.005 335 Y HN 0.075 nan 8.280 nan 0.000 0.509 336 A N -0.142 122.646 122.820 -0.053 0.000 2.076 336 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 336 A C 2.264 179.756 177.584 -0.153 0.000 1.160 336 A CA 1.561 53.572 52.037 -0.043 0.000 0.653 336 A CB -1.012 18.047 19.000 0.099 0.000 0.801 336 A HN 0.548 nan 8.150 nan 0.000 0.455 337 L N -1.198 119.890 121.223 -0.224 0.000 2.049 337 L HA -0.094 4.244 4.340 -0.003 0.000 0.203 337 L C 2.897 179.650 176.870 -0.194 0.000 1.074 337 L CA 0.941 55.640 54.840 -0.234 0.000 0.749 337 L CB -0.486 41.381 42.059 -0.320 0.000 0.907 337 L HN 0.395 nan 8.230 nan 0.000 0.439 338 A N -0.022 122.660 122.820 -0.230 0.000 2.272 338 A HA -0.086 4.233 4.320 -0.003 0.000 0.213 338 A C 2.309 179.698 177.584 -0.324 0.000 1.183 338 A CA 1.190 53.072 52.037 -0.258 0.000 0.719 338 A CB -0.594 18.191 19.000 -0.358 0.000 0.771 338 A HN 0.436 nan 8.150 nan 0.000 0.484 339 A N -0.470 122.167 122.820 -0.305 0.000 2.070 339 A HA 0.141 4.459 4.320 -0.003 0.000 0.220 339 A C 2.242 179.736 177.584 -0.150 0.000 1.159 339 A CA 1.610 53.502 52.037 -0.241 0.000 0.656 339 A CB -0.970 17.935 19.000 -0.158 0.000 0.800 339 A HN 0.660 nan 8.150 nan 0.000 0.453 340 G N -0.088 108.638 108.800 -0.123 0.000 2.404 340 G HA2 -0.066 3.893 3.960 -0.003 0.000 0.215 340 G HA3 -0.066 3.893 3.960 -0.003 0.000 0.215 340 G C 1.279 176.134 174.900 -0.074 0.000 1.174 340 G CA 1.349 46.400 45.100 -0.081 0.000 0.780 340 G HN 0.999 nan 8.290 nan 0.000 0.537 341 S N -0.623 115.026 115.700 -0.085 0.000 2.525 341 S HA 0.402 4.870 4.470 -0.003 0.000 0.242 341 S C -0.742 173.807 174.600 -0.086 0.000 1.164 341 S CA -0.567 57.593 58.200 -0.066 0.000 1.154 341 S CB 0.619 63.795 63.200 -0.040 0.000 0.875 341 S HN 0.156 nan 8.310 nan 0.000 0.482 342 D N 1.519 121.845 120.400 -0.124 0.000 2.470 342 D HA 0.167 4.806 4.640 -0.003 0.000 0.233 342 D C 1.015 177.240 176.300 -0.125 0.000 1.372 342 D CA -0.007 53.903 54.000 -0.149 0.000 0.994 342 D CB 1.956 42.589 40.800 -0.279 0.000 1.377 342 D HN 0.230 nan 8.370 nan 0.000 0.586 343 S N 3.451 119.114 115.700 -0.062 0.000 2.374 343 S HA -0.271 4.198 4.470 -0.003 0.000 0.227 343 S C 1.555 176.160 174.600 0.009 0.000 1.037 343 S CA 1.419 59.605 58.200 -0.023 0.000 1.024 343 S CB -0.104 63.093 63.200 -0.004 0.000 0.861 343 S HN 0.501 nan 8.310 nan 0.000 0.456 344 N N 2.227 120.938 118.700 0.018 0.000 2.171 344 N HA 0.124 4.862 4.740 -0.003 0.000 0.184 344 N C 1.858 177.482 175.510 0.190 0.000 1.021 344 N CA 1.448 54.589 53.050 0.151 0.000 0.854 344 N CB -0.803 37.783 38.487 0.165 0.000 0.994 344 N HN 0.489 nan 8.380 nan 0.000 0.426 345 A N 0.839 123.542 122.820 -0.194 0.000 1.865 345 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 345 A C 2.269 179.802 177.584 -0.085 0.000 1.191 345 A CA 1.580 53.287 52.037 -0.550 0.000 0.623 345 A CB -0.787 17.583 19.000 -1.051 0.000 0.826 345 A HN 0.373 nan 8.150 nan 0.000 0.444 346 R N -0.668 119.779 120.500 -0.088 0.000 2.105 346 R HA -0.135 4.204 4.340 -0.003 0.000 0.239 346 R C 2.327 178.642 176.300 0.026 0.000 1.135 346 R CA 1.329 57.412 56.100 -0.029 0.000 0.967 346 R CB -0.368 29.909 30.300 -0.038 0.000 0.861 346 R HN 0.510 nan 8.270 nan 0.000 0.442 347 A N 0.335 123.214 122.820 0.097 0.000 1.902 347 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 347 A C 1.914 179.538 177.584 0.067 0.000 1.181 347 A CA 1.239 53.364 52.037 0.146 0.000 0.623 347 A CB -0.745 18.427 19.000 0.287 0.000 0.818 347 A HN 0.512 nan 8.150 nan 0.000 0.443 348 F N 0.933 120.833 119.950 -0.083 0.000 2.091 348 F HA -0.189 4.336 4.527 -0.003 0.000 0.299 348 F C 1.790 177.422 175.800 -0.280 0.000 1.103 348 F CA 1.944 59.643 58.000 -0.502 0.000 1.228 348 F CB -0.378 38.489 39.000 -0.223 0.000 0.984 348 F HN 0.137 nan 8.300 nan 0.000 0.477 349 L N -0.030 121.013 121.223 -0.298 0.000 2.275 349 L HA -0.121 4.217 4.340 -0.003 0.000 0.215 349 L C 2.589 179.298 176.870 -0.270 0.000 1.119 349 L CA 0.835 55.484 54.840 -0.317 0.000 0.790 349 L CB -1.100 40.919 42.059 -0.067 0.000 0.919 349 L HN 0.314 nan 8.230 nan 0.000 0.443 350 A N -0.820 121.879 122.820 -0.202 0.000 2.119 350 A HA 0.011 4.329 4.320 -0.003 0.000 0.216 350 A C 1.191 178.685 177.584 -0.149 0.000 1.152 350 A CA 0.385 52.346 52.037 -0.127 0.000 0.708 350 A CB -0.478 18.490 19.000 -0.053 0.000 0.805 350 A HN 0.300 nan 8.150 nan 0.000 0.460 351 T N 1.642 116.041 114.554 -0.258 0.000 2.916 351 T HA 0.056 4.404 4.350 -0.003 0.000 0.303 351 T C 0.779 175.382 174.700 -0.162 0.000 1.025 351 T CA -0.240 61.741 62.100 -0.199 0.000 1.142 351 T CB 0.443 69.125 68.868 -0.310 0.000 0.947 351 T HN 0.343 nan 8.240 nan 0.000 0.544 352 N N 1.542 120.201 118.700 -0.067 0.000 2.521 352 N HA -0.035 4.703 4.740 -0.003 0.000 0.188 352 N C 0.667 176.142 175.510 -0.059 0.000 1.146 352 N CA 0.222 53.237 53.050 -0.059 0.000 0.893 352 N CB 0.228 38.698 38.487 -0.027 0.000 0.975 352 N HN 0.672 nan 8.380 nan 0.000 0.451 353 S N -0.813 114.855 115.700 -0.053 0.000 2.474 353 S HA 0.270 4.739 4.470 -0.003 0.000 0.224 353 S C 0.871 175.426 174.600 -0.075 0.000 1.209 353 S CA -0.691 57.461 58.200 -0.080 0.000 1.212 353 S CB 0.578 63.709 63.200 -0.115 0.000 1.137 353 S HN 0.017 nan 8.310 nan 0.000 0.446 354 Q N 1.652 121.377 119.800 -0.125 0.000 2.030 354 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 354 Q C 2.452 178.537 176.000 0.142 0.000 0.986 354 Q CA 1.784 57.507 55.803 -0.133 0.000 0.843 354 Q CB -0.612 27.919 28.738 -0.345 0.000 0.904 354 Q HN 0.810 nan 8.270 nan 0.000 0.420 355 A N 2.052 124.904 122.820 0.054 0.000 1.870 355 A HA -0.387 3.931 4.320 -0.003 0.000 0.219 355 A C 2.080 179.697 177.584 0.055 0.000 1.286 355 A CA 2.408 54.483 52.037 0.064 0.000 0.682 355 A CB -0.881 18.126 19.000 0.011 0.000 0.844 355 A HN 0.288 nan 8.150 nan 0.000 0.460 356 K N -1.168 119.197 120.400 -0.058 0.000 2.127 356 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 356 K C 1.891 178.452 176.600 -0.065 0.000 1.047 356 K CA 2.299 58.512 56.287 -0.124 0.000 0.927 356 K CB -0.416 31.924 32.500 -0.267 0.000 0.716 356 K HN 0.746 nan 8.250 nan 0.000 0.450 357 H N -0.667 118.545 119.070 0.237 0.000 2.333 357 H HA -0.026 4.528 4.556 -0.003 0.000 0.302 357 H C 2.179 177.769 175.328 0.438 0.000 1.075 357 H CA 1.630 57.941 56.048 0.438 0.000 1.348 357 H CB -0.426 29.697 29.762 0.602 0.000 1.393 357 H HN 0.052 nan 8.280 nan 0.000 0.509 358 V N 1.491 121.667 119.914 0.437 0.000 2.255 358 V HA -0.290 3.829 4.120 -0.003 0.000 0.247 358 V C 2.606 178.837 176.094 0.228 0.000 1.051 358 V CA 2.142 64.609 62.300 0.278 0.000 1.018 358 V CB -0.539 31.429 31.823 0.242 0.000 0.641 358 V HN 0.291 nan 8.190 nan 0.000 0.445 359 K N 0.245 120.755 120.400 0.182 0.000 1.980 359 K HA -0.277 4.042 4.320 -0.003 0.000 0.223 359 K C 1.994 178.698 176.600 0.174 0.000 1.052 359 K CA 2.387 58.753 56.287 0.131 0.000 0.974 359 K CB -0.508 32.038 32.500 0.077 0.000 0.734 359 K HN 0.477 nan 8.250 nan 0.000 0.447 360 D N 0.551 121.066 120.400 0.192 0.000 2.172 360 D HA -0.231 4.407 4.640 -0.003 0.000 0.196 360 D C 2.088 178.675 176.300 0.479 0.000 0.999 360 D CA 1.338 55.479 54.000 0.235 0.000 0.856 360 D CB -0.797 40.024 40.800 0.035 0.000 0.934 360 D HN 0.406 nan 8.370 nan 0.000 0.453 361 C N 1.451 121.111 119.300 0.601 0.000 2.388 361 C HA -0.175 4.283 4.460 -0.003 0.000 0.277 361 C C 2.961 178.088 174.990 0.229 0.000 1.210 361 C CA 1.941 61.184 59.018 0.375 0.000 1.743 361 C CB -1.093 26.735 27.740 0.147 0.000 2.047 361 C HN 0.370 nan 8.230 nan 0.000 0.458 362 A N 0.000 122.930 122.820 0.184 0.000 1.849 362 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 362 A C 2.308 179.955 177.584 0.106 0.000 1.202 362 A CA 3.190 55.299 52.037 0.121 0.000 0.629 362 A CB -1.738 17.318 19.000 0.093 0.000 0.834 362 A HN 0.682 nan 8.150 nan 0.000 0.447 363 T N -0.578 114.046 114.554 0.116 0.000 2.624 363 T HA -0.320 4.028 4.350 -0.003 0.000 0.266 363 T C 1.897 176.713 174.700 0.194 0.000 1.050 363 T CA 2.386 64.546 62.100 0.100 0.000 1.163 363 T CB -0.353 68.611 68.868 0.159 0.000 0.861 363 T HN 0.375 nan 8.240 nan 0.000 0.443 364 M N 0.563 120.302 119.600 0.231 0.000 2.117 364 M HA -0.022 4.457 4.480 -0.003 0.000 0.262 364 M C 2.231 178.499 176.300 -0.054 0.000 1.065 364 M CA 1.137 56.496 55.300 0.099 0.000 1.114 364 M CB -0.638 32.024 32.600 0.104 0.000 1.361 364 M HN 0.104 nan 8.290 nan 0.000 0.408 365 V N 1.212 121.175 119.914 0.082 0.000 2.332 365 V HA -0.323 3.795 4.120 -0.003 0.000 0.248 365 V C 2.431 178.622 176.094 0.163 0.000 1.055 365 V CA 2.361 64.768 62.300 0.178 0.000 1.038 365 V CB -1.126 30.791 31.823 0.158 0.000 0.651 365 V HN 0.555 nan 8.190 nan 0.000 0.450 366 R N -0.798 119.738 120.500 0.061 0.000 2.066 366 R HA -0.169 4.169 4.340 -0.003 0.000 0.232 366 R C 2.232 178.544 176.300 0.021 0.000 1.131 366 R CA 1.757 57.865 56.100 0.013 0.000 0.955 366 R CB -1.047 29.211 30.300 -0.071 0.000 0.851 366 R HN 0.486 nan 8.270 nan 0.000 0.432 367 H N 0.745 119.800 119.070 -0.024 0.000 2.260 367 H HA -0.237 4.318 4.556 -0.003 0.000 0.288 367 H C 2.177 177.554 175.328 0.081 0.000 1.094 367 H CA 2.517 58.541 56.048 -0.039 0.000 1.197 367 H CB -0.852 28.796 29.762 -0.189 0.000 1.346 367 H HN 0.376 nan 8.280 nan 0.000 0.486 368 Y N 0.549 120.990 120.300 0.235 0.000 2.128 368 Y HA -0.233 4.316 4.550 -0.003 0.000 0.284 368 Y C 3.149 179.171 175.900 0.203 0.000 1.154 368 Y CA 0.280 58.485 58.100 0.175 0.000 1.149 368 Y CB -0.338 38.212 38.460 0.150 0.000 0.976 368 Y HN 0.062 nan 8.280 nan 0.000 0.505 369 L N -0.185 121.261 121.223 0.372 0.000 1.989 369 L HA -0.278 4.060 4.340 -0.003 0.000 0.211 369 L C 2.729 179.681 176.870 0.137 0.000 1.071 369 L CA 1.489 56.458 54.840 0.215 0.000 0.749 369 L CB -0.522 41.604 42.059 0.112 0.000 0.890 369 L HN 0.219 nan 8.230 nan 0.000 0.431 370 R N 0.102 120.663 120.500 0.100 0.000 2.080 370 R HA -0.211 4.127 4.340 -0.003 0.000 0.236 370 R C 2.297 178.644 176.300 0.078 0.000 1.137 370 R CA 1.700 57.834 56.100 0.058 0.000 0.943 370 R CB -0.316 29.996 30.300 0.020 0.000 0.846 370 R HN 0.359 nan 8.270 nan 0.000 0.431 371 A N 0.836 123.727 122.820 0.118 0.000 1.940 371 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 371 A C 2.051 179.698 177.584 0.106 0.000 1.176 371 A CA 1.724 53.829 52.037 0.114 0.000 0.631 371 A CB -0.646 18.447 19.000 0.155 0.000 0.814 371 A HN 0.633 nan 8.150 nan 0.000 0.446 372 E N -0.725 119.558 120.200 0.137 0.000 2.058 372 E HA -0.178 4.171 4.350 -0.003 0.000 0.194 372 E C 1.998 178.664 176.600 0.110 0.000 0.997 372 E CA 1.784 58.258 56.400 0.123 0.000 0.801 372 E CB -0.148 29.650 29.700 0.164 0.000 0.746 372 E HN 0.613 nan 8.360 nan 0.000 0.450 373 T N 1.232 115.854 114.554 0.112 0.000 2.588 373 T HA -0.181 4.168 4.350 -0.003 0.000 0.261 373 T C 1.804 176.526 174.700 0.036 0.000 1.069 373 T CA 1.235 63.410 62.100 0.126 0.000 1.172 373 T CB -0.403 68.520 68.868 0.092 0.000 0.863 373 T HN 0.166 nan 8.240 nan 0.000 0.408 374 Q N 0.821 120.619 119.800 -0.003 0.000 2.242 374 Q HA -0.197 4.141 4.340 -0.003 0.000 0.211 374 Q C 2.609 178.602 176.000 -0.011 0.000 0.992 374 Q CA 1.719 57.501 55.803 -0.035 0.000 0.889 374 Q CB -0.793 27.936 28.738 -0.016 0.000 0.913 374 Q HN 0.602 nan 8.270 nan 0.000 0.422 375 A N 1.057 123.893 122.820 0.027 0.000 1.851 375 A HA -0.143 4.176 4.320 -0.003 0.000 0.216 375 A C 1.258 178.864 177.584 0.036 0.000 1.195 375 A CA 0.636 52.694 52.037 0.034 0.000 0.622 375 A CB -0.607 18.423 19.000 0.050 0.000 0.831 375 A HN 0.259 nan 8.150 nan 0.000 0.444 376 L N 0.338 121.601 121.223 0.068 0.000 2.477 376 L HA 0.043 4.381 4.340 -0.003 0.000 0.289 376 L C 1.178 178.082 176.870 0.057 0.000 1.279 376 L CA 0.933 55.828 54.840 0.091 0.000 0.825 376 L CB -0.473 41.700 42.059 0.190 0.000 1.085 376 L HN 0.608 nan 8.230 nan 0.000 0.548 377 S N 0.496 116.241 115.700 0.074 0.000 2.690 377 S HA 0.307 4.775 4.470 -0.003 0.000 0.291 377 S C 0.842 175.481 174.600 0.065 0.000 1.138 377 S CA -0.755 57.472 58.200 0.045 0.000 1.013 377 S CB 1.467 64.699 63.200 0.054 0.000 1.053 377 S HN 0.505 nan 8.310 nan 0.000 0.539 378 M N 1.611 121.219 119.600 0.013 0.000 2.106 378 M HA 0.043 4.521 4.480 -0.003 0.000 0.259 378 M C -1.536 174.803 176.300 0.064 0.000 1.068 378 M CA 1.362 56.669 55.300 0.012 0.000 1.100 378 M CB -2.071 30.505 32.600 -0.042 0.000 1.351 378 M HN 0.536 nan 8.290 nan 0.000 0.404 379 P HA -0.068 nan 4.420 nan 0.000 0.210 379 P C 1.309 178.775 177.300 0.277 0.000 1.191 379 P CA 2.441 65.621 63.100 0.133 0.000 0.917 379 P CB -0.418 31.391 31.700 0.182 0.000 0.778 380 A N -1.406 121.543 122.820 0.216 0.000 1.927 380 A HA -0.289 4.029 4.320 -0.003 0.000 0.220 380 A C 2.341 180.014 177.584 0.148 0.000 1.185 380 A CA 2.028 54.169 52.037 0.174 0.000 0.639 380 A CB -2.053 17.020 19.000 0.121 0.000 0.820 380 A HN 0.184 nan 8.150 nan 0.000 0.451 381 Y N 0.483 120.797 120.300 0.024 0.000 2.049 381 Y HA -0.221 4.327 4.550 -0.003 0.000 0.277 381 Y C 2.145 178.016 175.900 -0.050 0.000 1.143 381 Y CA 1.956 60.037 58.100 -0.031 0.000 1.115 381 Y CB -0.401 38.021 38.460 -0.064 0.000 0.975 381 Y HN 0.276 nan 8.280 nan 0.000 0.487 382 I N 0.217 120.812 120.570 0.041 0.000 2.248 382 I HA -0.371 3.797 4.170 -0.003 0.000 0.248 382 I C 2.512 178.652 176.117 0.039 0.000 1.107 382 I CA 1.804 63.049 61.300 -0.093 0.000 1.373 382 I CB -0.527 37.392 38.000 -0.136 0.000 1.055 382 I HN 0.248 nan 8.210 nan 0.000 0.418 383 K N 1.251 121.787 120.400 0.227 0.000 1.991 383 K HA -0.203 4.116 4.320 -0.003 0.000 0.212 383 K C 2.244 178.847 176.600 0.006 0.000 1.049 383 K CA 1.763 58.161 56.287 0.186 0.000 0.932 383 K CB -0.217 32.371 32.500 0.147 0.000 0.717 383 K HN 0.291 nan 8.250 nan 0.000 0.441 384 A N 1.162 123.932 122.820 -0.083 0.000 1.978 384 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 384 A C 1.929 179.362 177.584 -0.252 0.000 1.170 384 A CA 1.297 53.239 52.037 -0.158 0.000 0.636 384 A CB -0.418 18.470 19.000 -0.186 0.000 0.810 384 A HN 0.213 nan 8.150 nan 0.000 0.448 385 R N -0.696 119.560 120.500 -0.407 0.000 2.189 385 R HA -0.046 4.293 4.340 -0.003 0.000 0.218 385 R C 2.052 178.160 176.300 -0.321 0.000 1.074 385 R CA 1.129 56.886 56.100 -0.570 0.000 0.991 385 R CB -1.506 28.201 30.300 -0.988 0.000 0.883 385 R HN 0.648 nan 8.270 nan 0.000 0.457 386 C N 0.541 119.826 119.300 -0.025 0.000 2.489 386 C HA 0.002 4.460 4.460 -0.003 0.000 0.279 386 C C 2.492 177.571 174.990 0.149 0.000 1.266 386 C CA 0.361 59.536 59.018 0.261 0.000 1.707 386 C CB -0.470 27.445 27.740 0.293 0.000 2.059 386 C HN 0.461 nan 8.230 nan 0.000 0.481 387 K N 0.518 120.946 120.400 0.047 0.000 2.127 387 K HA -0.181 4.138 4.320 -0.003 0.000 0.208 387 K C 1.877 178.494 176.600 0.027 0.000 1.047 387 K CA 1.182 57.483 56.287 0.024 0.000 0.927 387 K CB -0.293 32.196 32.500 -0.019 0.000 0.716 387 K HN 0.365 nan 8.250 nan 0.000 0.450 388 L N 0.820 122.041 121.223 -0.003 0.000 2.046 388 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 388 L C 1.097 178.018 176.870 0.086 0.000 1.077 388 L CA 0.933 55.773 54.840 0.000 0.000 0.747 388 L CB -1.310 40.703 42.059 -0.075 0.000 0.896 388 L HN 0.070 nan 8.230 nan 0.000 0.432 389 A N 0.822 123.748 122.820 0.177 0.000 2.526 389 A HA 0.277 4.595 4.320 -0.003 0.000 0.267 389 A C 0.774 178.464 177.584 0.177 0.000 1.095 389 A CA 0.307 52.503 52.037 0.266 0.000 0.775 389 A CB -0.493 18.779 19.000 0.453 0.000 1.036 389 A HN 0.494 nan 8.150 nan 0.000 0.510 390 T N 0.535 115.173 114.554 0.141 0.000 2.937 390 T HA 0.860 5.208 4.350 -0.003 0.000 0.283 390 T C 0.534 175.288 174.700 0.091 0.000 1.012 390 T CA 0.042 62.201 62.100 0.098 0.000 0.997 390 T CB 1.433 70.345 68.868 0.072 0.000 1.136 390 T HN 2.519 nan 8.240 nan 0.000 0.551 391 G N -0.003 108.837 108.800 0.066 0.000 2.685 391 G HA2 0.022 3.980 3.960 -0.003 0.000 0.387 391 G HA3 0.022 3.980 3.960 -0.003 0.000 0.387 391 G C -0.921 174.010 174.900 0.051 0.000 1.324 391 G CA -0.272 44.859 45.100 0.051 0.000 0.878 391 G HN 1.045 nan 8.290 nan 0.000 0.527 392 E N -0.426 119.794 120.200 0.034 0.000 2.210 392 E HA 0.666 5.014 4.350 -0.003 0.000 0.266 392 E C 0.469 177.078 176.600 0.015 0.000 0.883 392 E CA -0.085 56.333 56.400 0.030 0.000 0.761 392 E CB 1.355 31.067 29.700 0.019 0.000 1.156 392 E HN 1.372 nan 8.360 nan 0.000 0.412 393 G N 1.257 110.068 108.800 0.020 0.000 2.731 393 G HA2 0.550 4.508 3.960 -0.003 0.000 0.309 393 G HA3 0.550 4.508 3.960 -0.003 0.000 0.309 393 G C -1.351 173.550 174.900 0.002 0.000 1.273 393 G CA -0.353 44.743 45.100 -0.007 0.000 0.798 393 G HN 0.442 nan 8.290 nan 0.000 0.509 394 S N -1.324 114.361 115.700 -0.025 0.000 2.556 394 S HA 0.358 4.826 4.470 -0.003 0.000 0.280 394 S C 0.297 174.876 174.600 -0.035 0.000 1.141 394 S CA 0.077 58.273 58.200 -0.006 0.000 0.883 394 S CB 0.478 63.619 63.200 -0.099 0.000 1.103 394 S HN 1.257 nan 8.310 nan 0.000 0.453 395 W N 4.507 125.801 121.300 -0.009 0.000 2.341 395 W HA -0.130 4.528 4.660 -0.003 0.000 0.283 395 W C 0.810 177.336 176.519 0.013 0.000 1.215 395 W CA 1.245 58.602 57.345 0.021 0.000 1.211 395 W CB -0.893 28.600 29.460 0.055 0.000 1.131 395 W HN 0.723 nan 8.180 nan 0.000 0.552 396 K N 1.042 120.923 120.400 -0.865 0.000 2.103 396 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 396 K C 2.392 178.804 176.600 -0.314 0.000 1.048 396 K CA 2.261 58.065 56.287 -0.804 0.000 0.930 396 K CB -0.352 31.706 32.500 -0.737 0.000 0.716 396 K HN -0.008 nan 8.250 nan 0.000 0.444 397 S N 1.095 116.661 115.700 -0.222 0.000 2.383 397 S HA -0.131 4.338 4.470 -0.003 0.000 0.229 397 S C 1.909 176.459 174.600 -0.084 0.000 1.030 397 S CA 1.158 59.282 58.200 -0.127 0.000 1.002 397 S CB -0.214 62.898 63.200 -0.148 0.000 0.829 397 S HN 0.222 nan 8.310 nan 0.000 0.467 398 I N 0.676 121.161 120.570 -0.141 0.000 2.233 398 I HA -0.141 4.027 4.170 -0.003 0.000 0.243 398 I C 2.297 178.484 176.117 0.118 0.000 1.093 398 I CA 0.643 61.857 61.300 -0.143 0.000 1.380 398 I CB -0.330 37.436 38.000 -0.391 0.000 1.067 398 I HN 0.233 nan 8.210 nan 0.000 0.413 399 L N 0.614 121.927 121.223 0.149 0.000 1.971 399 L HA -0.254 4.084 4.340 -0.003 0.000 0.215 399 L C 2.504 179.447 176.870 0.121 0.000 1.072 399 L CA 2.276 57.227 54.840 0.185 0.000 0.758 399 L CB -1.020 41.093 42.059 0.089 0.000 0.889 399 L HN 0.160 nan 8.230 nan 0.000 0.433 400 T N -0.323 114.265 114.554 0.058 0.000 2.653 400 T HA -0.292 4.056 4.350 -0.003 0.000 0.268 400 T C 1.606 176.386 174.700 0.133 0.000 1.035 400 T CA 2.174 64.338 62.100 0.105 0.000 1.154 400 T CB -0.655 68.292 68.868 0.131 0.000 0.862 400 T HN 0.434 nan 8.240 nan 0.000 0.441 401 F N 0.881 120.763 119.950 -0.113 0.000 2.075 401 F HA -0.033 4.492 4.527 -0.003 0.000 0.297 401 F C 1.841 177.359 175.800 -0.469 0.000 1.113 401 F CA 0.979 58.645 58.000 -0.556 0.000 1.218 401 F CB -0.674 37.892 39.000 -0.724 0.000 0.984 401 F HN 0.101 nan 8.300 nan 0.000 0.472 402 F N 0.790 120.501 119.950 -0.399 0.000 2.161 402 F HA -0.217 4.308 4.527 -0.003 0.000 0.300 402 F C 2.285 177.854 175.800 -0.385 0.000 1.089 402 F CA 1.846 59.559 58.000 -0.478 0.000 1.282 402 F CB -1.119 37.735 39.000 -0.243 0.000 1.010 402 F HN -0.004 nan 8.300 nan 0.000 0.485 403 N N -0.977 117.709 118.700 -0.024 0.000 2.120 403 N HA -0.254 4.484 4.740 -0.003 0.000 0.188 403 N C 1.756 177.203 175.510 -0.104 0.000 1.024 403 N CA 1.237 54.269 53.050 -0.029 0.000 0.852 403 N CB -0.688 37.816 38.487 0.029 0.000 1.003 403 N HN 0.326 nan 8.380 nan 0.000 0.424 404 Y N 1.131 121.262 120.300 -0.280 0.000 2.256 404 Y HA -0.128 4.420 4.550 -0.003 0.000 0.288 404 Y C 1.591 177.229 175.900 -0.437 0.000 1.155 404 Y CA 1.376 59.297 58.100 -0.298 0.000 1.203 404 Y CB -0.005 38.263 38.460 -0.320 0.000 0.980 404 Y HN 0.083 nan 8.280 nan 0.000 0.530 405 Q N 0.935 120.358 119.800 -0.627 0.000 2.444 405 Q HA -0.020 4.319 4.340 -0.003 0.000 0.206 405 Q C -0.169 175.572 176.000 -0.432 0.000 0.948 405 Q CA 0.503 55.861 55.803 -0.741 0.000 0.946 405 Q CB -0.431 27.549 28.738 -1.263 0.000 1.027 405 Q HN 0.582 nan 8.270 nan 0.000 0.513 406 N N 0.337 118.854 118.700 -0.304 0.000 2.746 406 N HA -0.202 4.536 4.740 -0.003 0.000 0.250 406 N C -0.862 174.600 175.510 -0.080 0.000 1.055 406 N CA 0.715 53.666 53.050 -0.166 0.000 0.699 406 N CB -1.480 36.910 38.487 -0.162 0.000 0.919 406 N HN 0.315 nan 8.380 nan 0.000 0.548 407 I N 0.442 120.986 120.570 -0.043 0.000 2.534 407 I HA 0.143 4.311 4.170 -0.003 0.000 0.288 407 I C 0.291 176.444 176.117 0.060 0.000 1.077 407 I CA -0.638 60.700 61.300 0.063 0.000 1.051 407 I CB 1.966 40.069 38.000 0.171 0.000 1.234 407 I HN -0.083 nan 8.210 nan 0.000 0.425 408 E N 5.004 125.240 120.200 0.060 0.000 2.328 408 E HA 0.006 4.354 4.350 -0.003 0.000 0.265 408 E C 0.842 177.455 176.600 0.021 0.000 1.057 408 E CA -0.214 56.212 56.400 0.044 0.000 0.916 408 E CB 1.327 31.055 29.700 0.045 0.000 0.993 408 E HN 0.459 nan 8.360 nan 0.000 0.446 409 L N 5.174 126.400 121.223 0.006 0.000 2.089 409 L HA -0.251 4.088 4.340 -0.003 0.000 0.213 409 L C 1.891 178.772 176.870 0.019 0.000 1.079 409 L CA 1.640 56.458 54.840 -0.036 0.000 0.758 409 L CB -0.272 41.844 42.059 0.096 0.000 0.891 409 L HN 0.752 nan 8.230 nan 0.000 0.433 410 I N -1.452 119.138 120.570 0.034 0.000 2.208 410 I HA -0.375 3.793 4.170 -0.003 0.000 0.245 410 I C 2.135 178.273 176.117 0.034 0.000 1.097 410 I CA 1.897 63.211 61.300 0.023 0.000 1.363 410 I CB -0.215 37.796 38.000 0.019 0.000 1.051 410 I HN 0.361 nan 8.210 nan 0.000 0.413 411 T N 1.101 115.696 114.554 0.069 0.000 2.607 411 T HA -0.277 4.071 4.350 -0.003 0.000 0.267 411 T C 1.575 176.400 174.700 0.208 0.000 1.049 411 T CA 2.129 64.311 62.100 0.137 0.000 1.162 411 T CB -0.633 68.360 68.868 0.208 0.000 0.863 411 T HN 0.466 nan 8.240 nan 0.000 0.424 412 F N 1.754 121.704 119.950 -0.000 0.000 2.095 412 F HA -0.070 4.455 4.527 -0.003 0.000 0.298 412 F C 1.996 177.815 175.800 0.032 0.000 1.104 412 F CA 0.881 58.821 58.000 -0.100 0.000 1.232 412 F CB -0.642 37.796 39.000 -0.936 0.000 0.987 412 F HN 0.123 nan 8.300 nan 0.000 0.475 413 I N 0.412 120.865 120.570 -0.196 0.000 2.127 413 I HA -0.366 3.802 4.170 -0.003 0.000 0.241 413 I C 2.294 178.320 176.117 -0.151 0.000 1.075 413 I CA 1.520 62.702 61.300 -0.197 0.000 1.334 413 I CB -0.828 37.142 38.000 -0.049 0.000 1.040 413 I HN 0.182 nan 8.210 nan 0.000 0.405 414 N N 1.006 119.667 118.700 -0.065 0.000 2.137 414 N HA -0.191 4.547 4.740 -0.003 0.000 0.190 414 N C 1.816 177.309 175.510 -0.028 0.000 1.017 414 N CA 1.815 54.846 53.050 -0.033 0.000 0.859 414 N CB -0.197 38.287 38.487 -0.006 0.000 1.002 414 N HN 0.428 nan 8.380 nan 0.000 0.428 415 A N 0.930 123.732 122.820 -0.030 0.000 1.854 415 A HA -0.043 4.275 4.320 -0.003 0.000 0.214 415 A C 2.231 179.811 177.584 -0.008 0.000 1.192 415 A CA 0.701 52.736 52.037 -0.002 0.000 0.611 415 A CB -0.828 18.208 19.000 0.059 0.000 0.832 415 A HN 0.222 nan 8.150 nan 0.000 0.442 416 L N 0.330 121.445 121.223 -0.181 0.000 2.129 416 L HA -0.204 4.134 4.340 -0.003 0.000 0.212 416 L C 2.265 179.192 176.870 0.096 0.000 1.087 416 L CA 2.602 57.371 54.840 -0.119 0.000 0.757 416 L CB -0.522 41.274 42.059 -0.438 0.000 0.896 416 L HN 0.504 nan 8.230 nan 0.000 0.434 417 K N -1.108 119.306 120.400 0.024 0.000 2.057 417 K HA -0.195 4.124 4.320 -0.003 0.000 0.207 417 K C 1.951 178.601 176.600 0.082 0.000 1.049 417 K CA 1.780 58.096 56.287 0.049 0.000 0.931 417 K CB -0.121 32.379 32.500 0.000 0.000 0.714 417 K HN 0.308 nan 8.250 nan 0.000 0.440 418 L N -0.419 120.857 121.223 0.088 0.000 2.179 418 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 418 L C 1.986 178.955 176.870 0.165 0.000 1.096 418 L CA 1.114 56.009 54.840 0.092 0.000 0.779 418 L CB -0.674 41.423 42.059 0.063 0.000 0.922 418 L HN 0.358 nan 8.230 nan 0.000 0.443 419 W N 0.459 121.764 121.300 0.008 0.000 2.332 419 W HA -0.225 4.434 4.660 -0.003 0.000 0.321 419 W C 2.295 178.831 176.519 0.028 0.000 1.219 419 W CA 1.715 59.079 57.345 0.032 0.000 1.277 419 W CB -0.359 29.144 29.460 0.072 0.000 1.161 419 W HN 0.007 nan 8.180 nan 0.000 0.476 420 L N 0.838 122.258 121.223 0.329 0.000 2.081 420 L HA -0.299 4.040 4.340 -0.003 0.000 0.212 420 L C 2.551 179.394 176.870 -0.045 0.000 1.080 420 L CA 1.422 56.317 54.840 0.092 0.000 0.754 420 L CB -0.873 41.312 42.059 0.211 0.000 0.893 420 L HN -0.083 nan 8.230 nan 0.000 0.433 421 K N 0.167 120.566 120.400 -0.002 0.000 2.283 421 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 421 K C 1.354 177.908 176.600 -0.077 0.000 1.048 421 K CA 0.952 57.218 56.287 -0.035 0.000 0.948 421 K CB -0.491 32.003 32.500 -0.010 0.000 0.742 421 K HN 0.436 nan 8.250 nan 0.000 0.458 422 G N 2.073 110.808 108.800 -0.108 0.000 2.198 422 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.257 422 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.257 422 G C 0.097 174.941 174.900 -0.093 0.000 1.042 422 G CA 0.046 45.055 45.100 -0.152 0.000 0.791 422 G HN 0.276 nan 8.290 nan 0.000 0.502 423 I N 0.997 121.536 120.570 -0.052 0.000 2.533 423 I HA 0.145 4.314 4.170 -0.003 0.000 0.284 423 I C -1.464 174.622 176.117 -0.051 0.000 1.109 423 I CA -1.909 59.364 61.300 -0.046 0.000 1.412 423 I CB 0.717 38.704 38.000 -0.021 0.000 1.396 423 I HN -0.080 nan 8.210 nan 0.000 0.543 424 P HA -0.126 nan 4.420 nan 0.000 0.259 424 P C -0.081 177.175 177.300 -0.073 0.000 1.155 424 P CA 0.615 63.645 63.100 -0.117 0.000 0.759 424 P CB 0.208 31.800 31.700 -0.180 0.000 0.753 425 K N 0.902 121.269 120.400 -0.055 0.000 3.500 425 K HA -0.229 4.090 4.320 -0.003 0.000 0.313 425 K C 0.165 176.764 176.600 -0.001 0.000 1.338 425 K CA 1.276 57.544 56.287 -0.032 0.000 0.963 425 K CB -1.176 31.290 32.500 -0.057 0.000 1.267 425 K HN 0.529 nan 8.250 nan 0.000 0.448 426 K N -0.087 120.325 120.400 0.020 0.000 2.761 426 K HA 0.134 4.452 4.320 -0.003 0.000 0.196 426 K C 0.303 176.983 176.600 0.133 0.000 1.134 426 K CA -0.086 56.238 56.287 0.062 0.000 1.082 426 K CB 0.337 32.861 32.500 0.040 0.000 0.768 426 K HN 0.199 nan 8.250 nan 0.000 0.475 427 N N 0.554 119.314 118.700 0.101 0.000 2.322 427 N HA 0.021 4.759 4.740 -0.003 0.000 0.194 427 N C -0.958 174.677 175.510 0.208 0.000 1.126 427 N CA -0.006 53.088 53.050 0.073 0.000 0.845 427 N CB 0.514 38.989 38.487 -0.019 0.000 0.976 427 N HN 0.113 nan 8.380 nan 0.000 0.475 428 C N 1.375 120.857 119.300 0.304 0.000 2.446 428 C HA 0.498 4.956 4.460 -0.003 0.000 0.329 428 C C -0.820 174.341 174.990 0.285 0.000 1.166 428 C CA -0.827 58.398 59.018 0.346 0.000 1.341 428 C CB -0.004 27.867 27.740 0.219 0.000 1.970 428 C HN 0.154 nan 8.230 nan 0.000 0.452 429 L N 5.492 126.899 121.223 0.307 0.000 2.317 429 L HA 0.791 5.130 4.340 -0.003 0.000 0.281 429 L C 0.357 177.284 176.870 0.094 0.000 1.024 429 L CA -0.188 54.699 54.840 0.078 0.000 0.810 429 L CB 1.586 43.626 42.059 -0.032 0.000 1.240 429 L HN 0.825 nan 8.230 nan 0.000 0.427 430 A N 3.195 125.973 122.820 -0.069 0.000 2.356 430 A HA 0.775 5.093 4.320 -0.003 0.000 0.310 430 A C -1.259 176.213 177.584 -0.185 0.000 1.075 430 A CA -0.333 51.718 52.037 0.024 0.000 0.746 430 A CB 0.748 19.819 19.000 0.119 0.000 1.221 430 A HN 0.536 nan 8.150 nan 0.000 0.443 431 F N 2.976 122.937 119.950 0.018 0.000 2.311 431 F HA 0.474 4.999 4.527 -0.003 0.000 0.371 431 F C 0.070 175.788 175.800 -0.137 0.000 1.083 431 F CA -0.183 57.730 58.000 -0.144 0.000 1.113 431 F CB 1.061 39.814 39.000 -0.411 0.000 1.349 431 F HN 0.367 nan 8.300 nan 0.000 0.470 432 I N 2.059 122.651 120.570 0.037 0.000 2.577 432 I HA 0.919 5.087 4.170 -0.003 0.000 0.305 432 I C 0.464 176.631 176.117 0.084 0.000 0.986 432 I CA -0.739 60.592 61.300 0.052 0.000 1.189 432 I CB 1.869 39.879 38.000 0.016 0.000 1.355 432 I HN 0.642 nan 8.210 nan 0.000 0.476 433 G N 3.880 112.730 108.800 0.084 0.000 2.339 433 G HA2 0.248 4.207 3.960 -0.003 0.000 0.302 433 G HA3 0.248 4.207 3.960 -0.003 0.000 0.302 433 G C -3.325 171.632 174.900 0.094 0.000 1.425 433 G CA -0.902 44.266 45.100 0.113 0.000 0.899 433 G HN 0.289 nan 8.290 nan 0.000 0.619 434 P HA 0.209 nan 4.420 nan 0.000 0.270 434 P C -2.113 175.238 177.300 0.085 0.000 1.221 434 P CA -0.595 62.550 63.100 0.075 0.000 0.788 434 P CB 0.053 31.793 31.700 0.067 0.000 0.904 435 P HA -0.094 nan 4.420 nan 0.000 0.270 435 P C -0.281 177.070 177.300 0.085 0.000 1.223 435 P CA 0.364 63.507 63.100 0.071 0.000 0.785 435 P CB 0.164 31.899 31.700 0.057 0.000 0.923 436 N N -0.648 118.105 118.700 0.088 0.000 2.756 436 N HA -0.115 4.623 4.740 -0.003 0.000 0.248 436 N C 0.352 175.952 175.510 0.149 0.000 1.062 436 N CA 1.415 54.526 53.050 0.103 0.000 0.696 436 N CB -1.917 36.622 38.487 0.086 0.000 0.946 436 N HN 0.696 nan 8.380 nan 0.000 0.548 437 T N -4.180 110.490 114.554 0.192 0.000 3.200 437 T HA 0.459 4.807 4.350 -0.003 0.000 0.284 437 T C 1.081 176.050 174.700 0.448 0.000 1.009 437 T CA 0.698 62.969 62.100 0.284 0.000 0.907 437 T CB 0.721 69.769 68.868 0.300 0.000 1.120 437 T HN 0.711 nan 8.240 nan 0.000 0.534 438 G N 1.852 110.839 108.800 0.312 0.000 2.160 438 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.244 438 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.244 438 G C 0.668 175.687 174.900 0.199 0.000 1.022 438 G CA 0.613 45.870 45.100 0.263 0.000 0.741 438 G HN 0.586 nan 8.290 nan 0.000 0.508 439 K N 0.254 120.698 120.400 0.073 0.000 1.975 439 K HA 0.038 4.356 4.320 -0.003 0.000 0.210 439 K C 2.755 179.224 176.600 -0.217 0.000 1.041 439 K CA 1.498 57.660 56.287 -0.208 0.000 0.942 439 K CB -0.386 32.019 32.500 -0.159 0.000 0.729 439 K HN 0.277 nan 8.250 nan 0.000 0.439 440 S N 1.520 117.155 115.700 -0.109 0.000 2.380 440 S HA -0.240 4.229 4.470 -0.003 0.000 0.229 440 S C 1.813 176.343 174.600 -0.116 0.000 1.043 440 S CA 1.485 59.631 58.200 -0.090 0.000 1.038 440 S CB -0.289 62.890 63.200 -0.035 0.000 0.872 440 S HN 0.285 nan 8.310 nan 0.000 0.456 441 M N 1.340 120.870 119.600 -0.117 0.000 2.110 441 M HA -0.165 4.314 4.480 -0.003 0.000 0.257 441 M C 2.136 178.312 176.300 -0.208 0.000 1.071 441 M CA 1.858 57.066 55.300 -0.154 0.000 1.096 441 M CB -1.045 31.440 32.600 -0.192 0.000 1.300 441 M HN 0.400 nan 8.290 nan 0.000 0.411 442 L N 0.351 121.393 121.223 -0.302 0.000 1.988 442 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 442 L C 2.621 179.347 176.870 -0.240 0.000 1.071 442 L CA 1.950 56.602 54.840 -0.313 0.000 0.744 442 L CB -1.174 40.618 42.059 -0.445 0.000 0.893 442 L HN 0.489 nan 8.230 nan 0.000 0.433 443 C N 0.102 119.176 119.300 -0.377 0.000 2.398 443 C HA -0.193 4.266 4.460 -0.003 0.000 0.276 443 C C 2.701 177.624 174.990 -0.111 0.000 1.222 443 C CA 1.320 60.166 59.018 -0.288 0.000 1.746 443 C CB -1.434 26.144 27.740 -0.270 0.000 2.039 443 C HN 0.629 nan 8.230 nan 0.000 0.470 444 N N 0.780 119.438 118.700 -0.069 0.000 2.058 444 N HA -0.138 4.600 4.740 -0.003 0.000 0.191 444 N C 2.025 177.568 175.510 0.055 0.000 1.037 444 N CA 1.982 55.037 53.050 0.008 0.000 0.848 444 N CB -0.376 38.118 38.487 0.012 0.000 1.021 444 N HN 0.669 nan 8.380 nan 0.000 0.422 445 S N 1.651 117.381 115.700 0.051 0.000 2.365 445 S HA -0.185 4.283 4.470 -0.003 0.000 0.225 445 S C 2.117 176.777 174.600 0.100 0.000 1.039 445 S CA 1.069 59.361 58.200 0.153 0.000 1.033 445 S CB -0.814 62.532 63.200 0.242 0.000 0.887 445 S HN 0.263 nan 8.310 nan 0.000 0.447 446 L N 1.171 122.318 121.223 -0.126 0.000 2.046 446 L HA 0.047 4.385 4.340 -0.003 0.000 0.208 446 L C 2.333 179.110 176.870 -0.156 0.000 1.077 446 L CA 1.567 56.036 54.840 -0.618 0.000 0.747 446 L CB -0.662 40.995 42.059 -0.670 0.000 0.896 446 L HN 0.314 nan 8.230 nan 0.000 0.432 447 I N -0.725 119.841 120.570 -0.006 0.000 2.315 447 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 447 I C 2.558 178.737 176.117 0.104 0.000 1.117 447 I CA 1.432 62.782 61.300 0.083 0.000 1.404 447 I CB -1.260 36.790 38.000 0.084 0.000 1.071 447 I HN 0.517 nan 8.210 nan 0.000 0.419 448 H N 0.515 119.619 119.070 0.055 0.000 2.321 448 H HA -0.263 4.292 4.556 -0.003 0.000 0.300 448 H C 2.226 177.620 175.328 0.109 0.000 1.087 448 H CA 2.008 58.103 56.048 0.079 0.000 1.319 448 H CB -0.479 29.341 29.762 0.096 0.000 1.379 448 H HN 0.260 nan 8.280 nan 0.000 0.501 449 F N 1.327 121.401 119.950 0.207 0.000 2.134 449 F HA -0.151 4.375 4.527 -0.003 0.000 0.299 449 F C 2.377 178.205 175.800 0.048 0.000 1.097 449 F CA 1.172 59.271 58.000 0.165 0.000 1.264 449 F CB -0.689 38.400 39.000 0.148 0.000 1.001 449 F HN 0.091 nan 8.300 nan 0.000 0.479 450 L N 0.147 121.341 121.223 -0.049 0.000 2.465 450 L HA 0.079 4.417 4.340 -0.003 0.000 0.224 450 L C 1.704 178.553 176.870 -0.035 0.000 1.145 450 L CA 0.799 55.581 54.840 -0.097 0.000 0.834 450 L CB -1.158 40.983 42.059 0.136 0.000 0.944 450 L HN 0.490 nan 8.230 nan 0.000 0.451 451 G N 0.137 108.887 108.800 -0.083 0.000 2.176 451 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.252 451 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.252 451 G C 0.536 175.437 174.900 0.002 0.000 1.024 451 G CA -0.000 45.053 45.100 -0.079 0.000 0.755 451 G HN 0.520 nan 8.290 nan 0.000 0.507 452 G N -0.427 108.384 108.800 0.018 0.000 2.653 452 G HA2 0.683 4.642 3.960 -0.003 0.000 0.265 452 G HA3 0.683 4.642 3.960 -0.003 0.000 0.265 452 G C 0.487 175.387 174.900 -0.001 0.000 1.237 452 G CA 0.713 45.827 45.100 0.024 0.000 0.946 452 G HN 1.723 nan 8.290 nan 0.000 0.522 453 S N -1.615 114.083 115.700 -0.003 0.000 2.503 453 S HA 0.621 5.089 4.470 -0.003 0.000 0.301 453 S C -0.669 173.935 174.600 0.008 0.000 1.087 453 S CA -0.768 57.425 58.200 -0.011 0.000 1.042 453 S CB 1.965 65.144 63.200 -0.034 0.000 1.043 453 S HN 0.528 nan 8.310 nan 0.000 0.489 454 V N 3.629 123.553 119.914 0.016 0.000 2.439 454 V HA 0.393 4.511 4.120 -0.003 0.000 0.282 454 V C 0.044 176.159 176.094 0.034 0.000 1.039 454 V CA -0.731 61.592 62.300 0.038 0.000 0.913 454 V CB 0.862 32.715 31.823 0.050 0.000 0.983 454 V HN 0.828 nan 8.190 nan 0.000 0.460 455 L N 3.090 124.343 121.223 0.051 0.000 2.360 455 L HA 0.565 4.903 4.340 -0.003 0.000 0.271 455 L C 0.295 177.287 176.870 0.205 0.000 1.057 455 L CA -0.218 54.659 54.840 0.061 0.000 0.803 455 L CB 1.530 43.556 42.059 -0.055 0.000 1.207 455 L HN 0.548 nan 8.230 nan 0.000 0.445 456 S N 1.014 116.896 115.700 0.304 0.000 2.542 456 S HA 0.206 4.675 4.470 -0.003 0.000 0.245 456 S C 0.410 175.238 174.600 0.379 0.000 1.325 456 S CA -0.551 57.823 58.200 0.289 0.000 1.176 456 S CB 0.347 63.650 63.200 0.172 0.000 1.045 456 S HN 0.544 nan 8.310 nan 0.000 0.481 457 F N 3.259 123.347 119.950 0.230 0.000 2.411 457 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 457 F C 1.994 177.744 175.800 -0.084 0.000 1.077 457 F CA 1.134 59.079 58.000 -0.092 0.000 1.439 457 F CB 0.000 38.891 39.000 -0.182 0.000 1.085 457 F HN 0.670 nan 8.300 nan 0.000 0.564 458 A N -0.315 122.528 122.820 0.038 0.000 2.239 458 A HA -0.073 4.245 4.320 -0.003 0.000 0.209 458 A C 1.337 178.880 177.584 -0.068 0.000 1.171 458 A CA 1.260 53.297 52.037 0.000 0.000 0.768 458 A CB -0.588 18.445 19.000 0.054 0.000 0.790 458 A HN 0.527 nan 8.150 nan 0.000 0.478 459 N N -0.840 117.789 118.700 -0.119 0.000 2.160 459 N HA -0.019 4.719 4.740 -0.003 0.000 0.226 459 N C 1.027 176.327 175.510 -0.349 0.000 1.256 459 N CA 0.374 53.347 53.050 -0.128 0.000 0.890 459 N CB -0.261 38.255 38.487 0.049 0.000 1.116 459 N HN 0.777 nan 8.380 nan 0.000 0.517 460 H N 1.507 119.977 119.070 -0.999 0.000 2.518 460 H HA 0.007 4.562 4.556 -0.002 0.000 0.294 460 H C 1.163 176.027 175.328 -0.773 0.000 1.083 460 H CA 0.871 55.912 56.048 -1.678 0.000 1.264 460 H CB 0.127 28.340 29.762 -2.581 0.000 1.370 460 H HN -0.094 nan 8.280 nan 0.000 0.560 461 K N 1.105 120.842 120.400 -1.106 0.000 2.032 461 K HA -0.135 4.184 4.320 -0.003 0.000 0.218 461 K C 1.312 177.733 176.600 -0.300 0.000 1.054 461 K CA 1.303 57.179 56.287 -0.685 0.000 0.941 461 K CB -0.511 31.740 32.500 -0.416 0.000 0.720 461 K HN 0.436 nan 8.250 nan 0.000 0.449 462 S N 1.601 117.208 115.700 -0.154 0.000 2.475 462 S HA 0.071 4.540 4.470 -0.003 0.000 0.281 462 S C 1.169 175.806 174.600 0.062 0.000 1.198 462 S CA -0.633 57.578 58.200 0.019 0.000 1.063 462 S CB 0.676 63.939 63.200 0.106 0.000 0.972 462 S HN 0.416 nan 8.310 nan 0.000 0.486 463 H N 3.796 122.810 119.070 -0.094 0.000 2.561 463 H HA -0.100 4.455 4.556 -0.002 0.000 0.289 463 H C 0.485 175.801 175.328 -0.021 0.000 1.054 463 H CA 0.956 56.986 56.048 -0.031 0.000 1.210 463 H CB -0.640 28.990 29.762 -0.221 0.000 1.353 463 H HN 0.678 nan 8.280 nan 0.000 0.601 464 F N 1.014 120.798 119.950 -0.276 0.000 2.615 464 F HA -0.020 4.505 4.527 -0.003 0.000 0.297 464 F C 2.184 177.967 175.800 -0.028 0.000 1.124 464 F CA 0.007 57.867 58.000 -0.232 0.000 1.451 464 F CB -0.549 38.309 39.000 -0.238 0.000 1.103 464 F HN 0.369 nan 8.300 nan 0.000 0.569 465 W N 0.618 121.926 121.300 0.014 0.000 2.504 465 W HA -0.114 4.544 4.660 -0.003 0.000 0.257 465 W C 0.281 176.803 176.519 0.004 0.000 1.225 465 W CA 0.780 58.121 57.345 -0.006 0.000 1.205 465 W CB -1.267 28.155 29.460 -0.063 0.000 1.137 465 W HN 0.160 nan 8.180 nan 0.000 0.612 466 L N 1.053 121.997 121.223 -0.465 0.000 2.808 466 L HA 0.269 4.607 4.340 -0.003 0.000 0.246 466 L C 2.580 179.318 176.870 -0.220 0.000 1.153 466 L CA 0.347 54.862 54.840 -0.542 0.000 0.956 466 L CB -0.589 41.180 42.059 -0.484 0.000 1.270 466 L HN -0.099 nan 8.230 nan 0.000 0.528 467 A N 0.395 123.162 122.820 -0.089 0.000 1.986 467 A HA -0.214 4.104 4.320 -0.003 0.000 0.220 467 A C 2.423 179.964 177.584 -0.071 0.000 1.171 467 A CA 2.272 54.291 52.037 -0.030 0.000 0.640 467 A CB -0.375 18.630 19.000 0.008 0.000 0.811 467 A HN 0.443 nan 8.150 nan 0.000 0.451 468 S N 0.325 115.963 115.700 -0.103 0.000 2.382 468 S HA -0.102 4.366 4.470 -0.003 0.000 0.228 468 S C 1.605 176.143 174.600 -0.103 0.000 1.027 468 S CA 1.332 59.474 58.200 -0.097 0.000 0.991 468 S CB -0.549 62.591 63.200 -0.101 0.000 0.823 468 S HN 0.550 nan 8.310 nan 0.000 0.469 469 L N 0.994 122.140 121.223 -0.129 0.000 2.450 469 L HA -0.112 4.226 4.340 -0.003 0.000 0.225 469 L C 2.347 179.164 176.870 -0.088 0.000 1.145 469 L CA 0.848 55.619 54.840 -0.116 0.000 0.801 469 L CB -0.678 41.302 42.059 -0.130 0.000 0.924 469 L HN 0.371 nan 8.230 nan 0.000 0.447 470 A N -1.423 121.354 122.820 -0.072 0.000 2.275 470 A HA -0.007 4.311 4.320 -0.003 0.000 0.212 470 A C 1.214 178.763 177.584 -0.059 0.000 1.201 470 A CA 0.683 52.688 52.037 -0.054 0.000 0.843 470 A CB -0.078 18.902 19.000 -0.033 0.000 0.873 470 A HN 0.302 nan 8.150 nan 0.000 0.492 471 D N -1.239 119.118 120.400 -0.072 0.000 3.234 471 D HA 0.107 4.745 4.640 -0.003 0.000 0.281 471 D C 1.227 177.467 176.300 -0.100 0.000 1.405 471 D CA 1.403 55.360 54.000 -0.072 0.000 1.115 471 D CB -0.389 40.377 40.800 -0.058 0.000 1.198 471 D HN 0.330 nan 8.370 nan 0.000 0.388 472 T N -0.472 114.022 114.554 -0.101 0.000 2.788 472 T HA 0.064 4.412 4.350 -0.003 0.000 0.333 472 T C 0.873 175.453 174.700 -0.201 0.000 1.090 472 T CA -0.071 61.953 62.100 -0.127 0.000 1.094 472 T CB 0.669 69.483 68.868 -0.089 0.000 0.999 472 T HN -0.074 nan 8.240 nan 0.000 0.549 473 R N 0.649 120.978 120.500 -0.284 0.000 2.393 473 R HA 0.568 4.907 4.340 -0.003 0.000 0.244 473 R C 0.272 176.400 176.300 -0.286 0.000 0.920 473 R CA 0.168 56.041 56.100 -0.377 0.000 1.076 473 R CB -0.371 29.516 30.300 -0.689 0.000 1.119 473 R HN 0.864 nan 8.270 nan 0.000 0.524 474 A N 0.197 122.913 122.820 -0.174 0.000 2.560 474 A HA 0.686 5.004 4.320 -0.003 0.000 0.300 474 A C -1.530 176.051 177.584 -0.004 0.000 1.062 474 A CA -0.336 51.636 52.037 -0.109 0.000 0.767 474 A CB 1.110 20.102 19.000 -0.014 0.000 1.288 474 A HN 0.137 nan 8.150 nan 0.000 0.396 475 A N 1.992 124.831 122.820 0.032 0.000 2.413 475 A HA 0.899 5.218 4.320 -0.003 0.000 0.307 475 A C -1.111 176.548 177.584 0.126 0.000 1.087 475 A CA -0.600 51.466 52.037 0.048 0.000 0.750 475 A CB 1.551 20.544 19.000 -0.012 0.000 1.296 475 A HN 2.003 nan 8.150 nan 0.000 0.423 476 L N 2.327 123.613 121.223 0.104 0.000 2.409 476 L HA 0.681 5.019 4.340 -0.003 0.000 0.272 476 L C -1.727 175.204 176.870 0.102 0.000 0.980 476 L CA -0.448 54.465 54.840 0.122 0.000 0.826 476 L CB 1.600 43.724 42.059 0.108 0.000 1.268 476 L HN 0.422 nan 8.230 nan 0.000 0.407 477 V N 4.377 124.353 119.914 0.104 0.000 2.311 477 V HA 0.243 4.361 4.120 -0.003 0.000 0.275 477 V C -0.364 175.749 176.094 0.033 0.000 1.022 477 V CA -0.477 61.890 62.300 0.111 0.000 0.830 477 V CB 1.344 33.266 31.823 0.166 0.000 1.012 477 V HN 0.752 nan 8.190 nan 0.000 0.452 478 D N 4.384 124.815 120.400 0.051 0.000 2.280 478 D HA 0.235 4.874 4.640 -0.003 0.000 0.243 478 D C 0.123 176.427 176.300 0.006 0.000 1.129 478 D CA 0.255 54.269 54.000 0.022 0.000 0.848 478 D CB 0.483 41.303 40.800 0.034 0.000 1.107 478 D HN 0.611 nan 8.370 nan 0.000 0.471 479 D N 2.488 122.877 120.400 -0.019 0.000 3.241 479 D HA -0.157 4.481 4.640 -0.003 0.000 0.248 479 D C -1.023 175.226 176.300 -0.086 0.000 1.093 479 D CA 0.467 54.453 54.000 -0.023 0.000 0.940 479 D CB -0.656 40.149 40.800 0.008 0.000 0.980 479 D HN 0.481 nan 8.370 nan 0.000 0.421 480 A N 1.884 124.596 122.820 -0.180 0.000 2.409 480 A HA 0.538 4.856 4.320 -0.003 0.000 0.267 480 A C 1.155 178.596 177.584 -0.238 0.000 1.127 480 A CA 0.524 52.318 52.037 -0.405 0.000 0.795 480 A CB 0.732 19.182 19.000 -0.916 0.000 1.061 480 A HN 0.436 nan 8.150 nan 0.000 0.502 481 T N -0.255 114.138 114.554 -0.268 0.000 2.867 481 T HA 0.283 4.632 4.350 -0.003 0.000 0.286 481 T C 1.096 175.800 174.700 0.006 0.000 1.022 481 T CA -0.022 62.025 62.100 -0.089 0.000 0.933 481 T CB 0.203 69.051 68.868 -0.033 0.000 1.280 481 T HN 0.596 nan 8.240 nan 0.000 0.566 482 H N -0.145 119.019 119.070 0.158 0.000 2.357 482 H HA 0.083 4.638 4.556 -0.003 0.000 0.301 482 H C 2.589 178.042 175.328 0.208 0.000 1.082 482 H CA 1.778 57.992 56.048 0.276 0.000 1.342 482 H CB -0.747 29.155 29.762 0.235 0.000 1.389 482 H HN 0.762 nan 8.280 nan 0.000 0.511 483 A N 0.422 123.373 122.820 0.220 0.000 1.892 483 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 483 A C 2.873 180.436 177.584 -0.036 0.000 1.188 483 A CA 1.751 53.876 52.037 0.148 0.000 0.631 483 A CB -1.411 17.690 19.000 0.169 0.000 0.822 483 A HN 0.581 nan 8.150 nan 0.000 0.447 484 C N -1.678 117.283 119.300 -0.565 0.000 2.455 484 C HA -0.166 4.292 4.460 -0.003 0.000 0.281 484 C C 2.411 177.301 174.990 -0.166 0.000 1.237 484 C CA 1.295 59.657 59.018 -1.094 0.000 1.726 484 C CB -1.784 25.115 27.740 -1.402 0.000 2.068 484 C HN 0.741 nan 8.230 nan 0.000 0.466 485 W N 0.679 121.923 121.300 -0.092 0.000 2.305 485 W HA -0.195 4.463 4.660 -0.003 0.000 0.308 485 W C 2.863 179.447 176.519 0.108 0.000 1.226 485 W CA 1.989 59.277 57.345 -0.094 0.000 1.253 485 W CB -0.518 28.596 29.460 -0.577 0.000 1.146 485 W HN 0.382 nan 8.180 nan 0.000 0.507 486 R N -0.509 120.250 120.500 0.433 0.000 2.080 486 R HA -0.269 4.069 4.340 -0.003 0.000 0.236 486 R C 2.216 178.678 176.300 0.270 0.000 1.137 486 R CA 2.035 58.373 56.100 0.395 0.000 0.943 486 R CB -1.175 29.313 30.300 0.314 0.000 0.846 486 R HN 0.300 nan 8.270 nan 0.000 0.431 487 Y N 0.071 120.452 120.300 0.135 0.000 2.151 487 Y HA -0.290 4.259 4.550 -0.003 0.000 0.284 487 Y C 1.680 177.628 175.900 0.079 0.000 1.166 487 Y CA 2.007 60.155 58.100 0.081 0.000 1.163 487 Y CB -0.238 38.348 38.460 0.211 0.000 0.974 487 Y HN 0.069 nan 8.280 nan 0.000 0.511 488 F N 0.367 120.526 119.950 0.348 0.000 2.051 488 F HA -0.255 4.270 4.527 -0.002 0.000 0.296 488 F C 2.665 178.591 175.800 0.211 0.000 1.122 488 F CA 2.112 60.291 58.000 0.299 0.000 1.201 488 F CB -0.807 38.319 39.000 0.210 0.000 0.978 488 F HN 0.128 nan 8.300 nan 0.000 0.472 489 D N -0.434 120.207 120.400 0.401 0.000 2.158 489 D HA -0.165 4.474 4.640 -0.003 0.000 0.197 489 D C 1.834 178.169 176.300 0.058 0.000 0.995 489 D CA 1.884 56.042 54.000 0.263 0.000 0.846 489 D CB -0.052 40.937 40.800 0.316 0.000 0.941 489 D HN 0.261 nan 8.370 nan 0.000 0.456 490 T N -1.000 113.518 114.554 -0.060 0.000 2.706 490 T HA -0.060 4.288 4.350 -0.003 0.000 0.255 490 T C 1.848 176.388 174.700 -0.265 0.000 1.048 490 T CA 1.088 63.004 62.100 -0.307 0.000 1.153 490 T CB -0.501 67.960 68.868 -0.679 0.000 0.865 490 T HN 0.303 nan 8.240 nan 0.000 0.414 491 Y N -0.040 120.167 120.300 -0.156 0.000 2.301 491 Y HA 0.228 4.776 4.550 -0.003 0.000 0.295 491 Y C 1.687 177.569 175.900 -0.030 0.000 1.126 491 Y CA -0.287 57.718 58.100 -0.158 0.000 1.154 491 Y CB 0.021 38.264 38.460 -0.362 0.000 1.075 491 Y HN 0.011 nan 8.280 nan 0.000 0.534 492 L N 1.170 122.506 121.223 0.190 0.000 2.737 492 L HA 0.002 4.341 4.340 -0.003 0.000 0.246 492 L C 1.679 178.694 176.870 0.242 0.000 1.153 492 L CA 0.775 55.732 54.840 0.195 0.000 0.920 492 L CB -1.041 41.092 42.059 0.123 0.000 1.090 492 L HN 0.147 nan 8.230 nan 0.000 0.430 493 R N -0.621 120.010 120.500 0.219 0.000 2.200 493 R HA -0.163 4.175 4.340 -0.003 0.000 0.234 493 R C 1.631 178.111 176.300 0.300 0.000 1.127 493 R CA 1.298 57.567 56.100 0.281 0.000 0.989 493 R CB -0.285 30.090 30.300 0.124 0.000 0.869 493 R HN 0.620 nan 8.270 nan 0.000 0.459 494 N N 0.192 119.029 118.700 0.230 0.000 2.290 494 N HA -0.039 4.700 4.740 -0.003 0.000 0.179 494 N C 1.741 177.358 175.510 0.178 0.000 1.016 494 N CA 0.551 53.739 53.050 0.230 0.000 0.871 494 N CB 0.019 38.619 38.487 0.189 0.000 0.987 494 N HN 0.153 nan 8.380 nan 0.000 0.431 495 A N 1.351 124.270 122.820 0.165 0.000 2.032 495 A HA -0.104 4.214 4.320 -0.003 0.000 0.221 495 A C 1.985 179.653 177.584 0.139 0.000 1.165 495 A CA 1.104 53.221 52.037 0.134 0.000 0.645 495 A CB -0.491 18.602 19.000 0.154 0.000 0.807 495 A HN 0.211 nan 8.150 nan 0.000 0.453 496 L N -1.372 119.965 121.223 0.189 0.000 2.375 496 L HA 0.040 4.378 4.340 -0.003 0.000 0.215 496 L C 0.934 177.854 176.870 0.083 0.000 1.108 496 L CA 0.568 55.508 54.840 0.167 0.000 0.830 496 L CB -0.128 42.075 42.059 0.240 0.000 0.959 496 L HN 0.250 nan 8.230 nan 0.000 0.457 497 D N -0.242 120.200 120.400 0.069 0.000 2.369 497 D HA 0.132 4.770 4.640 -0.003 0.000 0.211 497 D C 1.568 177.690 176.300 -0.298 0.000 1.077 497 D CA 0.878 54.828 54.000 -0.084 0.000 0.842 497 D CB 1.135 41.950 40.800 0.026 0.000 0.947 497 D HN 0.315 nan 8.370 nan 0.000 0.509 498 G N 0.864 109.575 108.800 -0.147 0.000 2.234 498 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.260 498 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.260 498 G C 0.112 174.940 174.900 -0.120 0.000 0.987 498 G CA 0.025 45.025 45.100 -0.167 0.000 0.625 498 G HN 0.271 nan 8.290 nan 0.000 0.532 499 Y N 2.766 123.087 120.300 0.036 0.000 2.425 499 Y HA 0.416 4.965 4.550 -0.003 0.000 0.331 499 Y C -1.146 174.770 175.900 0.027 0.000 1.157 499 Y CA -1.896 56.223 58.100 0.032 0.000 1.372 499 Y CB 0.225 38.712 38.460 0.045 0.000 1.253 499 Y HN 0.059 nan 8.280 nan 0.000 0.536 500 P HA -0.003 nan 4.420 nan 0.000 0.264 500 P C -0.560 176.791 177.300 0.085 0.000 1.183 500 P CA 0.262 63.421 63.100 0.098 0.000 0.763 500 P CB 1.364 33.109 31.700 0.074 0.000 0.807 501 V N 1.837 121.785 119.914 0.056 0.000 2.914 501 V HA 0.473 4.591 4.120 -0.003 0.000 0.314 501 V C -0.461 175.648 176.094 0.026 0.000 1.084 501 V CA -0.751 61.577 62.300 0.045 0.000 0.963 501 V CB 2.328 34.181 31.823 0.051 0.000 1.025 501 V HN 0.587 nan 8.190 nan 0.000 0.432 502 S N 6.095 121.807 115.700 0.020 0.000 2.415 502 S HA 0.531 5.000 4.470 -0.003 0.000 0.313 502 S C -0.436 174.175 174.600 0.019 0.000 1.067 502 S CA -0.691 57.519 58.200 0.017 0.000 1.099 502 S CB -0.350 62.857 63.200 0.012 0.000 0.991 502 S HN 0.537 nan 8.310 nan 0.000 0.491 503 I N 4.076 124.656 120.570 0.016 0.000 2.395 503 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 503 I C 0.388 176.534 176.117 0.048 0.000 1.023 503 I CA -0.563 60.747 61.300 0.016 0.000 1.350 503 I CB 1.135 39.130 38.000 -0.007 0.000 1.409 503 I HN 0.577 nan 8.210 nan 0.000 0.507 504 D N 5.988 126.434 120.400 0.076 0.000 2.349 504 D HA 0.374 5.013 4.640 -0.003 0.000 0.232 504 D C 0.018 176.482 176.300 0.273 0.000 1.071 504 D CA -0.462 53.625 54.000 0.146 0.000 0.832 504 D CB 0.812 41.703 40.800 0.151 0.000 1.086 504 D HN 0.305 nan 8.370 nan 0.000 0.504 505 R N 2.116 122.755 120.500 0.231 0.000 2.583 505 R HA 0.424 4.762 4.340 -0.003 0.000 0.268 505 R C -0.008 176.394 176.300 0.171 0.000 1.101 505 R CA -0.509 55.691 56.100 0.167 0.000 1.180 505 R CB 0.600 30.929 30.300 0.048 0.000 1.128 505 R HN 0.279 nan 8.270 nan 0.000 0.568 506 K N 1.419 121.663 120.400 -0.260 0.000 2.312 506 K HA 0.098 4.416 4.320 -0.003 0.000 0.287 506 K C -0.712 175.878 176.600 -0.016 0.000 1.062 506 K CA 0.046 56.055 56.287 -0.464 0.000 0.934 506 K CB 0.513 32.519 32.500 -0.823 0.000 1.027 506 K HN 0.550 nan 8.250 nan 0.000 0.478 507 H N -0.070 118.965 119.070 -0.057 0.000 3.415 507 H HA -0.185 4.370 4.556 -0.002 0.000 0.213 507 H C -0.988 174.342 175.328 0.003 0.000 1.091 507 H CA 0.973 57.012 56.048 -0.016 0.000 1.182 507 H CB -1.231 28.500 29.762 -0.051 0.000 1.160 507 H HN 0.521 nan 8.280 nan 0.000 0.319 508 K N -0.464 120.012 120.400 0.127 0.000 2.443 508 K HA 0.817 5.136 4.320 -0.003 0.000 0.251 508 K C -0.061 176.593 176.600 0.089 0.000 0.972 508 K CA -0.436 55.900 56.287 0.081 0.000 0.833 508 K CB 2.534 35.064 32.500 0.051 0.000 1.317 508 K HN 0.156 nan 8.250 nan 0.000 0.441 509 A N 1.351 124.209 122.820 0.064 0.000 2.462 509 A HA 0.469 4.787 4.320 -0.003 0.000 0.243 509 A C 0.359 177.984 177.584 0.067 0.000 1.076 509 A CA 0.050 52.124 52.037 0.061 0.000 0.773 509 A CB 0.009 19.033 19.000 0.040 0.000 1.010 509 A HN 0.808 nan 8.150 nan 0.000 0.493 510 A N 1.382 124.245 122.820 0.073 0.000 2.482 510 A HA 0.441 4.759 4.320 -0.003 0.000 0.249 510 A C 0.130 177.741 177.584 0.044 0.000 1.114 510 A CA 0.517 52.595 52.037 0.068 0.000 0.797 510 A CB -0.130 18.904 19.000 0.057 0.000 1.067 510 A HN 1.520 nan 8.150 nan 0.000 0.514 511 V N 0.313 120.248 119.914 0.035 0.000 2.623 511 V HA 0.326 4.444 4.120 -0.003 0.000 0.304 511 V C -0.199 175.905 176.094 0.016 0.000 1.054 511 V CA -0.509 61.804 62.300 0.022 0.000 0.882 511 V CB 1.488 33.320 31.823 0.015 0.000 1.002 511 V HN 0.952 nan 8.190 nan 0.000 0.424 512 Q N 3.421 123.229 119.800 0.013 0.000 2.344 512 Q HA 0.555 4.893 4.340 -0.003 0.000 0.253 512 Q C -1.208 174.796 176.000 0.008 0.000 1.050 512 Q CA -0.114 55.697 55.803 0.013 0.000 0.912 512 Q CB 0.799 29.546 28.738 0.014 0.000 1.258 512 Q HN 0.657 nan 8.270 nan 0.000 0.443 513 I N 2.926 123.499 120.570 0.004 0.000 3.002 513 I HA 0.332 4.501 4.170 -0.003 0.000 0.310 513 I C -0.910 175.203 176.117 -0.007 0.000 1.087 513 I CA -0.853 60.443 61.300 -0.008 0.000 1.017 513 I CB 2.133 40.120 38.000 -0.022 0.000 1.226 513 I HN 0.469 nan 8.210 nan 0.000 0.443 514 K N 4.190 124.577 120.400 -0.022 0.000 2.253 514 K HA 0.684 5.003 4.320 -0.003 0.000 0.277 514 K C -0.606 175.965 176.600 -0.050 0.000 1.053 514 K CA -0.556 55.715 56.287 -0.026 0.000 0.892 514 K CB 0.793 33.271 32.500 -0.037 0.000 1.102 514 K HN 0.720 nan 8.250 nan 0.000 0.469 515 A N 6.850 129.650 122.820 -0.034 0.000 2.561 515 A HA 0.145 4.463 4.320 -0.003 0.000 0.251 515 A C -1.951 175.577 177.584 -0.093 0.000 1.062 515 A CA -0.883 51.126 52.037 -0.048 0.000 0.761 515 A CB -0.471 18.525 19.000 -0.006 0.000 0.986 515 A HN 0.665 nan 8.150 nan 0.000 0.510 516 P HA 0.239 nan 4.420 nan 0.000 0.275 516 P C -2.731 174.411 177.300 -0.264 0.000 1.270 516 P CA -1.504 61.469 63.100 -0.212 0.000 0.791 516 P CB -0.544 31.027 31.700 -0.215 0.000 1.089 517 P HA 0.165 nan 4.420 nan 0.000 0.266 517 P C -0.499 176.608 177.300 -0.321 0.000 1.195 517 P CA 0.707 63.324 63.100 -0.805 0.000 0.768 517 P CB 0.268 30.803 31.700 -1.941 0.000 0.838 518 L N 3.333 124.618 121.223 0.104 0.000 2.346 518 L HA 0.484 4.822 4.340 -0.003 0.000 0.276 518 L C -0.376 176.868 176.870 0.623 0.000 1.006 518 L CA -0.717 54.333 54.840 0.351 0.000 0.817 518 L CB 1.279 43.489 42.059 0.251 0.000 1.272 518 L HN 0.173 nan 8.230 nan 0.000 0.421 519 L N 4.109 125.606 121.223 0.457 0.000 2.341 519 L HA 0.682 5.020 4.340 -0.003 0.000 0.278 519 L C -1.043 175.943 176.870 0.193 0.000 1.005 519 L CA -0.809 54.245 54.840 0.356 0.000 0.818 519 L CB 2.148 44.388 42.059 0.302 0.000 1.259 519 L HN 0.282 nan 8.230 nan 0.000 0.418 520 V N 0.702 120.718 119.914 0.170 0.000 2.686 520 V HA 0.552 4.670 4.120 -0.003 0.000 0.306 520 V C -0.084 176.086 176.094 0.126 0.000 1.065 520 V CA -0.667 61.651 62.300 0.030 0.000 0.894 520 V CB 1.980 33.694 31.823 -0.183 0.000 1.004 520 V HN 0.837 nan 8.190 nan 0.000 0.424 521 T N 0.212 114.800 114.554 0.057 0.000 2.829 521 T HA 0.853 5.202 4.350 -0.003 0.000 0.280 521 T C -0.431 174.306 174.700 0.062 0.000 0.999 521 T CA -0.646 61.502 62.100 0.081 0.000 0.983 521 T CB 1.820 70.698 68.868 0.016 0.000 0.968 521 T HN 0.928 nan 8.240 nan 0.000 0.446 522 S N 0.862 116.628 115.700 0.110 0.000 2.567 522 S HA 0.375 4.843 4.470 -0.003 0.000 0.270 522 S C -0.037 174.621 174.600 0.097 0.000 1.152 522 S CA -0.881 57.397 58.200 0.130 0.000 0.835 522 S CB 1.103 64.507 63.200 0.341 0.000 1.115 522 S HN 0.823 nan 8.310 nan 0.000 0.459 523 N N 0.950 119.692 118.700 0.070 0.000 2.422 523 N HA 0.225 4.963 4.740 -0.003 0.000 0.181 523 N C -0.159 175.359 175.510 0.015 0.000 1.080 523 N CA 0.393 53.469 53.050 0.043 0.000 0.893 523 N CB 0.236 38.745 38.487 0.036 0.000 0.973 523 N HN 0.450 nan 8.380 nan 0.000 0.456 524 I N 0.966 121.534 120.570 -0.004 0.000 2.359 524 I HA 0.049 4.217 4.170 -0.003 0.000 0.294 524 I C -0.172 175.840 176.117 -0.176 0.000 0.987 524 I CA -0.571 60.664 61.300 -0.107 0.000 1.225 524 I CB 1.371 39.218 38.000 -0.255 0.000 1.366 524 I HN -0.096 nan 8.210 nan 0.000 0.466 525 D N 6.530 126.843 120.400 -0.144 0.000 2.522 525 D HA 0.078 4.716 4.640 -0.003 0.000 0.218 525 D C 1.268 177.420 176.300 -0.246 0.000 1.149 525 D CA -0.269 53.625 54.000 -0.176 0.000 0.981 525 D CB 0.877 41.620 40.800 -0.094 0.000 1.041 525 D HN 0.409 nan 8.370 nan 0.000 0.518 526 V N 1.751 121.345 119.914 -0.534 0.000 2.527 526 V HA -0.287 3.832 4.120 -0.003 0.000 0.255 526 V C 2.049 178.068 176.094 -0.126 0.000 1.081 526 V CA 1.264 63.249 62.300 -0.525 0.000 1.092 526 V CB -0.644 30.454 31.823 -1.207 0.000 0.673 526 V HN 0.392 nan 8.190 nan 0.000 0.470 527 Q N 0.597 120.272 119.800 -0.208 0.000 2.167 527 Q HA -0.051 4.288 4.340 -0.003 0.000 0.202 527 Q C 2.441 178.235 176.000 -0.344 0.000 0.970 527 Q CA 2.026 57.661 55.803 -0.281 0.000 0.855 527 Q CB -0.378 28.212 28.738 -0.246 0.000 0.911 527 Q HN 0.778 nan 8.270 nan 0.000 0.438 528 A N 0.789 123.512 122.820 -0.162 0.000 1.850 528 A HA -0.058 4.260 4.320 -0.003 0.000 0.212 528 A C 0.987 178.562 177.584 -0.015 0.000 1.208 528 A CA 0.165 52.140 52.037 -0.103 0.000 0.609 528 A CB -0.352 18.612 19.000 -0.061 0.000 0.860 528 A HN 0.224 nan 8.150 nan 0.000 0.448 529 E N 0.766 121.003 120.200 0.061 0.000 2.508 529 E HA -0.019 4.329 4.350 -0.003 0.000 0.266 529 E C 0.026 176.697 176.600 0.119 0.000 1.010 529 E CA 0.561 57.009 56.400 0.080 0.000 0.955 529 E CB 0.352 30.141 29.700 0.149 0.000 0.946 529 E HN 0.388 nan 8.360 nan 0.000 0.454 530 D N 2.918 123.324 120.400 0.009 0.000 2.327 530 D HA -0.053 4.585 4.640 -0.003 0.000 0.205 530 D C 1.106 177.359 176.300 -0.079 0.000 0.989 530 D CA 0.320 54.339 54.000 0.031 0.000 0.873 530 D CB 0.108 40.910 40.800 0.003 0.000 0.955 530 D HN 0.469 nan 8.370 nan 0.000 0.515 531 R N 0.173 120.517 120.500 -0.261 0.000 2.346 531 R HA -0.011 4.327 4.340 -0.003 0.000 0.199 531 R C 0.275 176.366 176.300 -0.348 0.000 1.015 531 R CA 0.428 56.312 56.100 -0.361 0.000 1.058 531 R CB -0.585 29.406 30.300 -0.514 0.000 0.921 531 R HN 0.260 nan 8.270 nan 0.000 0.475 532 Y N 0.233 120.520 120.300 -0.021 0.000 2.672 532 Y HA 0.132 4.681 4.550 -0.003 0.000 0.272 532 Y C 1.182 176.862 175.900 -0.367 0.000 1.055 532 Y CA -0.902 57.158 58.100 -0.066 0.000 1.151 532 Y CB 0.793 39.233 38.460 -0.034 0.000 1.190 532 Y HN -0.023 nan 8.280 nan 0.000 0.574 533 L N 0.111 121.152 121.223 -0.304 0.000 2.013 533 L HA -0.275 4.064 4.340 -0.003 0.000 0.212 533 L C 2.152 178.796 176.870 -0.376 0.000 1.073 533 L CA 2.155 56.623 54.840 -0.621 0.000 0.753 533 L CB -0.735 41.212 42.059 -0.186 0.000 0.890 533 L HN 0.421 nan 8.230 nan 0.000 0.432 534 Y N -0.147 120.049 120.300 -0.174 0.000 2.114 534 Y HA -0.303 4.246 4.550 -0.002 0.000 0.282 534 Y C 2.330 178.216 175.900 -0.024 0.000 1.165 534 Y CA 2.292 60.362 58.100 -0.051 0.000 1.148 534 Y CB -0.378 38.097 38.460 0.026 0.000 0.972 534 Y HN 0.223 nan 8.280 nan 0.000 0.504 535 L N -1.213 120.081 121.223 0.118 0.000 2.079 535 L HA -0.316 4.023 4.340 -0.003 0.000 0.210 535 L C 2.307 179.221 176.870 0.073 0.000 1.081 535 L CA 1.776 56.680 54.840 0.108 0.000 0.752 535 L CB -1.107 41.026 42.059 0.124 0.000 0.896 535 L HN 0.409 nan 8.230 nan 0.000 0.433 536 H N 0.114 119.178 119.070 -0.009 0.000 2.297 536 H HA -0.225 4.329 4.556 -0.003 0.000 0.289 536 H C 2.464 177.751 175.328 -0.069 0.000 1.105 536 H CA 1.623 57.641 56.048 -0.050 0.000 1.219 536 H CB -0.145 29.597 29.762 -0.034 0.000 1.351 536 H HN 0.475 nan 8.280 nan 0.000 0.481 537 S N 0.504 116.231 115.700 0.044 0.000 2.562 537 S HA 0.034 4.502 4.470 -0.003 0.000 0.221 537 S C 1.518 176.092 174.600 -0.043 0.000 0.975 537 S CA 0.320 58.505 58.200 -0.025 0.000 0.918 537 S CB 0.212 63.373 63.200 -0.065 0.000 0.772 537 S HN 0.313 nan 8.310 nan 0.000 0.531 538 R N 0.574 121.055 120.500 -0.031 0.000 2.546 538 R HA 0.434 4.772 4.340 -0.003 0.000 0.320 538 R C -1.029 175.302 176.300 0.052 0.000 1.021 538 R CA 0.006 56.107 56.100 0.003 0.000 1.088 538 R CB 1.122 31.428 30.300 0.010 0.000 1.278 538 R HN 0.243 nan 8.270 nan 0.000 0.557 539 V N 1.361 121.291 119.914 0.026 0.000 2.568 539 V HA 0.145 4.263 4.120 -0.003 0.000 0.276 539 V C -0.496 175.560 176.094 -0.063 0.000 1.002 539 V CA -0.875 61.440 62.300 0.025 0.000 0.879 539 V CB 1.456 33.308 31.823 0.048 0.000 1.040 539 V HN 0.194 nan 8.190 nan 0.000 0.457 540 Q N 2.104 121.849 119.800 -0.091 0.000 2.247 540 Q HA 0.270 4.608 4.340 -0.003 0.000 0.288 540 Q C 0.095 175.869 176.000 -0.377 0.000 1.079 540 Q CA 0.654 56.312 55.803 -0.240 0.000 0.932 540 Q CB 0.670 29.265 28.738 -0.239 0.000 1.133 540 Q HN 0.761 nan 8.270 nan 0.000 0.377 541 T N 3.580 117.869 114.554 -0.441 0.000 2.823 541 T HA 0.549 4.898 4.350 -0.003 0.000 0.279 541 T C -0.976 173.396 174.700 -0.546 0.000 0.998 541 T CA -0.457 61.392 62.100 -0.420 0.000 0.994 541 T CB 0.527 69.253 68.868 -0.237 0.000 0.960 541 T HN 0.238 nan 8.240 nan 0.000 0.448 542 F N 2.911 122.734 119.950 -0.213 0.000 2.477 542 F HA 0.456 4.981 4.527 -0.003 0.000 0.335 542 F C 0.615 176.454 175.800 0.065 0.000 1.130 542 F CA -1.209 56.756 58.000 -0.058 0.000 0.948 542 F CB 1.454 40.378 39.000 -0.126 0.000 1.154 542 F HN 0.231 nan 8.300 nan 0.000 0.439 543 R N 3.370 124.077 120.500 0.345 0.000 2.229 543 R HA 0.393 4.731 4.340 -0.003 0.000 0.328 543 R C -1.534 175.053 176.300 0.477 0.000 1.009 543 R CA -0.466 55.807 56.100 0.289 0.000 0.864 543 R CB 0.693 31.075 30.300 0.137 0.000 1.085 543 R HN 0.328 nan 8.270 nan 0.000 0.453 544 F N 2.973 122.969 119.950 0.076 0.000 2.309 544 F HA 0.237 4.763 4.527 -0.003 0.000 0.366 544 F C 1.298 177.099 175.800 0.000 0.000 1.104 544 F CA -0.913 57.099 58.000 0.020 0.000 1.179 544 F CB 0.811 39.844 39.000 0.055 0.000 1.437 544 F HN 0.436 nan 8.300 nan 0.000 0.528 545 E N 0.541 120.783 120.200 0.070 0.000 2.086 545 E HA -0.041 4.308 4.350 -0.003 0.000 0.190 545 E C 0.604 177.195 176.600 -0.015 0.000 0.975 545 E CA 0.544 56.957 56.400 0.022 0.000 0.813 545 E CB 0.035 29.721 29.700 -0.023 0.000 0.768 545 E HN 0.421 nan 8.360 nan 0.000 0.457 546 Q N 2.162 121.893 119.800 -0.115 0.000 2.332 546 Q HA 0.162 4.500 4.340 -0.003 0.000 0.263 546 Q C -2.073 173.980 176.000 0.088 0.000 0.979 546 Q CA -1.979 53.749 55.803 -0.125 0.000 0.885 546 Q CB -0.036 28.400 28.738 -0.502 0.000 1.218 546 Q HN 0.074 nan 8.270 nan 0.000 0.405 547 P HA 0.054 nan 4.420 nan 0.000 0.284 547 P C 0.319 177.806 177.300 0.311 0.000 1.343 547 P CA -0.188 63.037 63.100 0.209 0.000 0.826 547 P CB 0.569 32.354 31.700 0.142 0.000 0.956 548 C N 2.582 122.066 119.300 0.308 0.000 2.485 548 C HA 0.035 4.494 4.460 -0.003 0.000 0.283 548 C C 1.534 176.639 174.990 0.191 0.000 1.478 548 C CA 1.139 60.346 59.018 0.315 0.000 1.741 548 C CB -2.236 25.716 27.740 0.353 0.000 1.675 548 C HN 0.745 nan 8.230 nan 0.000 0.573 549 T N 1.177 115.821 114.554 0.150 0.000 2.777 549 T HA 0.270 4.618 4.350 -0.003 0.000 0.273 549 T C 0.084 174.815 174.700 0.052 0.000 1.016 549 T CA 1.429 63.583 62.100 0.089 0.000 1.156 549 T CB -0.206 68.712 68.868 0.083 0.000 1.019 549 T HN 0.780 nan 8.240 nan 0.000 0.503 550 D N 2.804 123.217 120.400 0.022 0.000 2.477 550 D HA 0.620 5.258 4.640 -0.003 0.000 0.239 550 D C 1.131 177.426 176.300 -0.008 0.000 1.102 550 D CA 0.668 54.660 54.000 -0.012 0.000 0.901 550 D CB -0.602 40.175 40.800 -0.037 0.000 1.026 550 D HN 1.038 nan 8.370 nan 0.000 0.515 551 E N 0.490 120.688 120.200 -0.003 0.000 2.237 551 E HA 0.036 4.385 4.350 -0.003 0.000 0.249 551 E C 1.462 178.058 176.600 -0.007 0.000 1.035 551 E CA 2.285 58.684 56.400 -0.002 0.000 0.992 551 E CB -1.022 28.675 29.700 -0.004 0.000 0.899 551 E HN 1.750 nan 8.360 nan 0.000 0.525 552 S N -1.101 114.590 115.700 -0.015 0.000 2.568 552 S HA 0.615 5.083 4.470 -0.003 0.000 0.293 552 S C 0.916 175.500 174.600 -0.026 0.000 1.089 552 S CA 0.029 58.219 58.200 -0.017 0.000 0.945 552 S CB 1.481 64.672 63.200 -0.014 0.000 1.077 552 S HN 1.696 nan 8.310 nan 0.000 0.485 553 G N 0.256 109.041 108.800 -0.025 0.000 2.741 553 G HA2 0.475 4.433 3.960 -0.003 0.000 0.341 553 G HA3 0.475 4.433 3.960 -0.003 0.000 0.341 553 G C 0.347 175.222 174.900 -0.043 0.000 0.174 553 G CA 1.550 46.631 45.100 -0.031 0.000 1.200 553 G HN 1.994 nan 8.290 nan 0.000 0.461 554 E N -0.717 119.450 120.200 -0.054 0.000 2.482 554 E HA 0.629 4.977 4.350 -0.003 0.000 0.231 554 E C -0.178 176.364 176.600 -0.097 0.000 1.175 554 E CA 0.655 57.010 56.400 -0.075 0.000 0.512 554 E CB -1.436 28.221 29.700 -0.073 0.000 1.001 554 E HN 2.141 nan 8.360 nan 0.000 0.424 555 Q N 1.807 121.545 119.800 -0.103 0.000 2.307 555 Q HA 0.603 4.942 4.340 -0.003 0.000 0.261 555 Q C -0.838 175.035 176.000 -0.212 0.000 1.051 555 Q CA -0.601 55.128 55.803 -0.123 0.000 0.911 555 Q CB -0.116 28.566 28.738 -0.093 0.000 1.227 555 Q HN 0.493 nan 8.270 nan 0.000 0.418 556 P HA -0.093 nan 4.420 nan 0.000 0.212 556 P C -0.447 176.380 177.300 -0.789 0.000 1.178 556 P CA 0.937 63.656 63.100 -0.636 0.000 0.915 556 P CB 0.052 31.269 31.700 -0.804 0.000 0.788 557 F N -0.878 118.952 119.950 -0.200 0.000 2.436 557 F HA 0.488 5.013 4.527 -0.003 0.000 0.340 557 F C 0.603 176.242 175.800 -0.267 0.000 1.113 557 F CA -0.823 57.019 58.000 -0.262 0.000 1.022 557 F CB 0.794 39.570 39.000 -0.373 0.000 1.128 557 F HN -0.158 nan 8.300 nan 0.000 0.466 558 N N 2.990 121.628 118.700 -0.102 0.000 2.264 558 N HA 0.575 5.313 4.740 -0.003 0.000 0.288 558 N C -2.070 173.352 175.510 -0.146 0.000 1.094 558 N CA -0.523 52.453 53.050 -0.124 0.000 0.817 558 N CB 1.611 40.033 38.487 -0.108 0.000 1.604 558 N HN 0.446 nan 8.380 nan 0.000 0.473 559 I N 2.051 122.534 120.570 -0.144 0.000 2.499 559 I HA 0.355 4.523 4.170 -0.003 0.000 0.288 559 I C 0.051 176.138 176.117 -0.050 0.000 1.048 559 I CA -0.521 60.689 61.300 -0.150 0.000 1.062 559 I CB 1.448 39.330 38.000 -0.196 0.000 1.238 559 I HN 0.781 nan 8.210 nan 0.000 0.426 560 T N 0.170 114.699 114.554 -0.042 0.000 2.940 560 T HA 0.342 4.690 4.350 -0.003 0.000 0.288 560 T C 0.753 175.543 174.700 0.149 0.000 1.045 560 T CA -0.611 61.510 62.100 0.036 0.000 1.018 560 T CB 2.179 71.049 68.868 0.004 0.000 1.151 560 T HN 0.463 nan 8.240 nan 0.000 0.529 561 D N 0.755 121.285 120.400 0.216 0.000 2.149 561 D HA -0.175 4.463 4.640 -0.003 0.000 0.194 561 D C 2.335 178.785 176.300 0.250 0.000 1.001 561 D CA 1.872 56.101 54.000 0.382 0.000 0.849 561 D CB -0.733 40.316 40.800 0.415 0.000 0.939 561 D HN 0.746 nan 8.370 nan 0.000 0.449 562 A N 1.525 124.444 122.820 0.165 0.000 1.859 562 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 562 A C 1.919 179.545 177.584 0.071 0.000 1.198 562 A CA 2.459 54.568 52.037 0.120 0.000 0.629 562 A CB -0.916 18.130 19.000 0.076 0.000 0.830 562 A HN 0.135 nan 8.150 nan 0.000 0.446 563 D N -1.421 118.974 120.400 -0.008 0.000 2.149 563 D HA -0.228 4.410 4.640 -0.003 0.000 0.194 563 D C 1.557 177.757 176.300 -0.167 0.000 1.001 563 D CA 1.722 55.649 54.000 -0.122 0.000 0.849 563 D CB -0.303 40.336 40.800 -0.269 0.000 0.939 563 D HN 0.765 nan 8.370 nan 0.000 0.449 564 W N 1.158 122.387 121.300 -0.119 0.000 2.418 564 W HA 0.030 4.688 4.660 -0.002 0.000 0.292 564 W C 2.381 178.800 176.519 -0.165 0.000 1.213 564 W CA 0.383 57.573 57.345 -0.258 0.000 1.283 564 W CB -0.043 29.011 29.460 -0.676 0.000 1.119 564 W HN -0.116 nan 8.180 nan 0.000 0.542 565 K N 0.337 120.748 120.400 0.018 0.000 1.987 565 K HA -0.235 4.084 4.320 -0.003 0.000 0.216 565 K C 2.184 178.967 176.600 0.305 0.000 1.051 565 K CA 2.289 58.718 56.287 0.238 0.000 0.942 565 K CB -0.621 32.040 32.500 0.269 0.000 0.722 565 K HN -0.078 nan 8.250 nan 0.000 0.444 566 S N 0.556 116.402 115.700 0.243 0.000 2.380 566 S HA -0.231 4.238 4.470 -0.003 0.000 0.229 566 S C 1.589 176.339 174.600 0.248 0.000 1.050 566 S CA 1.803 60.162 58.200 0.264 0.000 1.100 566 S CB -0.633 62.767 63.200 0.334 0.000 0.984 566 S HN 0.418 nan 8.310 nan 0.000 0.434 567 F N 1.287 121.318 119.950 0.135 0.000 2.045 567 F HA -0.257 4.269 4.527 -0.003 0.000 0.297 567 F C 1.859 177.646 175.800 -0.021 0.000 1.114 567 F CA 1.799 59.812 58.000 0.021 0.000 1.207 567 F CB -0.545 38.384 39.000 -0.118 0.000 0.964 567 F HN 0.162 nan 8.300 nan 0.000 0.486 568 F N -0.253 119.927 119.950 0.382 0.000 2.113 568 F HA -0.158 4.368 4.527 -0.003 0.000 0.297 568 F C 2.336 178.323 175.800 0.312 0.000 1.103 568 F CA 1.502 59.711 58.000 0.348 0.000 1.248 568 F CB -1.226 38.110 39.000 0.559 0.000 0.999 568 F HN -0.197 nan 8.300 nan 0.000 0.475 569 V N 0.158 120.347 119.914 0.459 0.000 2.231 569 V HA -0.341 3.777 4.120 -0.003 0.000 0.248 569 V C 2.465 178.634 176.094 0.125 0.000 1.054 569 V CA 2.215 64.686 62.300 0.284 0.000 1.015 569 V CB -0.638 31.290 31.823 0.175 0.000 0.638 569 V HN 0.242 nan 8.190 nan 0.000 0.444 570 R N -0.920 119.546 120.500 -0.057 0.000 2.280 570 R HA 0.057 4.395 4.340 -0.003 0.000 0.207 570 R C 1.619 177.720 176.300 -0.333 0.000 1.043 570 R CA 0.779 56.718 56.100 -0.268 0.000 1.006 570 R CB 0.027 29.962 30.300 -0.609 0.000 0.885 570 R HN 0.471 nan 8.270 nan 0.000 0.467 571 L N -0.848 120.201 121.223 -0.290 0.000 2.858 571 L HA 0.054 4.392 4.340 -0.003 0.000 0.251 571 L C 1.504 178.336 176.870 -0.063 0.000 1.149 571 L CA -0.476 54.170 54.840 -0.322 0.000 0.955 571 L CB -0.034 41.616 42.059 -0.682 0.000 1.289 571 L HN 0.322 nan 8.230 nan 0.000 0.542 572 W N 1.916 123.180 121.300 -0.061 0.000 2.290 572 W HA -0.258 4.400 4.660 -0.003 0.000 0.318 572 W C 1.775 178.302 176.519 0.014 0.000 1.248 572 W CA 2.420 59.795 57.345 0.051 0.000 1.263 572 W CB -0.301 29.198 29.460 0.064 0.000 1.147 572 W HN 0.278 nan 8.180 nan 0.000 0.494 573 G N 0.475 109.405 108.800 0.218 0.000 2.511 573 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.216 573 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.216 573 G C 1.645 176.550 174.900 0.008 0.000 1.218 573 G CA 1.350 46.519 45.100 0.115 0.000 0.788 573 G HN 0.261 nan 8.290 nan 0.000 0.560 574 R N -0.177 120.298 120.500 -0.041 0.000 2.159 574 R HA 0.047 4.385 4.340 -0.003 0.000 0.237 574 R C 2.241 178.499 176.300 -0.071 0.000 1.131 574 R CA 0.578 56.639 56.100 -0.065 0.000 0.982 574 R CB -0.373 29.866 30.300 -0.101 0.000 0.868 574 R HN 0.333 nan 8.270 nan 0.000 0.453 575 L N 0.896 122.063 121.223 -0.093 0.000 2.645 575 L HA -0.007 4.331 4.340 -0.003 0.000 0.235 575 L C 0.109 176.913 176.870 -0.109 0.000 1.150 575 L CA -0.037 54.750 54.840 -0.088 0.000 0.911 575 L CB -0.278 41.739 42.059 -0.071 0.000 1.077 575 L HN 0.172 nan 8.230 nan 0.000 0.438 576 D N 0.991 121.336 120.400 -0.091 0.000 2.686 576 D HA -0.219 4.419 4.640 -0.003 0.000 0.235 576 D C -0.142 176.084 176.300 -0.123 0.000 1.160 576 D CA 0.766 54.726 54.000 -0.067 0.000 0.645 576 D CB -0.826 39.952 40.800 -0.036 0.000 1.039 576 D HN 0.220 nan 8.370 nan 0.000 0.423 577 L N 0.000 121.054 121.223 -0.282 0.000 2.949 577 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 577 L CA 0.000 54.573 54.840 -0.445 0.000 0.813 577 L CB 0.000 41.233 42.059 -1.377 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502