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 3mi0_1_V DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RSGADTFGSD GGEKHHHHH 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.737 174.700 0.061 0.000 1.109 301 T CA 0.000 62.127 62.100 0.044 0.000 1.349 301 T CB 0.000 68.896 68.868 0.047 0.000 0.612 302 T N 2.544 117.137 114.554 0.064 0.000 3.071 302 T HA 0.648 4.998 4.350 -0.001 0.000 0.311 302 T C -0.987 173.761 174.700 0.080 0.000 1.042 302 T CA -0.521 61.626 62.100 0.079 0.000 1.028 302 T CB 0.867 69.788 68.868 0.089 0.000 1.068 302 T HN 0.511 nan 8.240 nan 0.000 0.451 303 I N 3.198 123.822 120.570 0.090 0.000 2.498 303 I HA 0.662 4.832 4.170 -0.001 0.000 0.290 303 I C -0.247 175.935 176.117 0.108 0.000 1.032 303 I CA -1.223 60.135 61.300 0.097 0.000 1.073 303 I CB 1.987 40.050 38.000 0.105 0.000 1.251 303 I HN 0.457 nan 8.210 nan 0.000 0.426 304 V N 2.720 122.701 119.914 0.112 0.000 2.960 304 V HA 1.034 5.154 4.120 -0.001 0.000 0.315 304 V C -0.513 175.662 176.094 0.136 0.000 1.087 304 V CA -0.545 61.830 62.300 0.124 0.000 0.982 304 V CB 1.772 33.663 31.823 0.113 0.000 1.039 304 V HN 0.835 nan 8.190 nan 0.000 0.437 305 A N 3.896 126.808 122.820 0.153 0.000 2.520 305 A HA 0.961 5.280 4.320 -0.001 0.000 0.298 305 A C -1.179 176.517 177.584 0.187 0.000 1.051 305 A CA -0.548 51.587 52.037 0.164 0.000 0.690 305 A CB 1.675 20.769 19.000 0.157 0.000 1.281 305 A HN 2.230 nan 8.150 nan 0.000 0.402 306 L N -1.198 120.152 121.223 0.212 0.000 2.465 306 L HA 0.766 5.106 4.340 -0.001 0.000 0.257 306 L C -0.752 176.292 176.870 0.289 0.000 0.988 306 L CA -0.851 54.144 54.840 0.258 0.000 0.827 306 L CB 1.395 43.646 42.059 0.320 0.000 1.397 306 L HN 0.524 nan 8.230 nan 0.000 0.410 307 K N 1.338 121.912 120.400 0.290 0.000 2.118 307 K HA 0.663 4.983 4.320 -0.001 0.000 0.267 307 K C -1.454 175.348 176.600 0.337 0.000 0.991 307 K CA -0.491 55.926 56.287 0.216 0.000 0.916 307 K CB 1.367 33.945 32.500 0.130 0.000 1.041 307 K HN 0.760 nan 8.250 nan 0.000 0.455 308 Y N -1.117 119.284 120.300 0.167 0.000 2.581 308 Y HA 0.470 5.019 4.550 -0.001 0.000 0.345 308 Y C -2.966 172.985 175.900 0.085 0.000 1.036 308 Y CA -3.657 54.507 58.100 0.107 0.000 1.042 308 Y CB 0.504 39.013 38.460 0.081 0.000 1.289 308 Y HN 0.399 nan 8.280 nan 0.000 0.471 309 P HA 0.156 nan 4.420 nan 0.000 0.257 309 P C 0.718 178.054 177.300 0.059 0.000 1.189 309 P CA 2.496 65.654 63.100 0.097 0.000 0.780 309 P CB 0.231 32.005 31.700 0.124 0.000 0.772 310 G N 2.130 110.900 108.800 -0.050 0.000 2.175 310 G HA2 0.007 3.967 3.960 -0.001 0.000 0.244 310 G HA3 0.007 3.967 3.960 -0.001 0.000 0.244 310 G C 0.357 175.179 174.900 -0.129 0.000 0.982 310 G CA -0.296 44.806 45.100 0.003 0.000 0.641 310 G HN 0.946 nan 8.290 nan 0.000 0.527 311 G N -2.301 106.102 108.800 -0.662 0.000 2.428 311 G HA2 0.681 4.641 3.960 -0.001 0.000 0.305 311 G HA3 0.681 4.641 3.960 -0.001 0.000 0.305 311 G C -1.478 172.999 174.900 -0.705 0.000 1.260 311 G CA 0.402 45.114 45.100 -0.647 0.000 0.853 311 G HN 1.608 nan 8.290 nan 0.000 0.480 312 V N -1.070 118.728 119.914 -0.194 0.000 3.012 312 V HA 0.812 4.931 4.120 -0.001 0.000 0.307 312 V C -1.320 174.961 176.094 0.312 0.000 1.166 312 V CA -0.535 61.822 62.300 0.095 0.000 0.974 312 V CB 1.848 33.726 31.823 0.092 0.000 1.040 312 V HN 1.581 nan 8.190 nan 0.000 0.428 313 V N 7.309 127.415 119.914 0.321 0.000 2.735 313 V HA 0.778 4.898 4.120 -0.001 0.000 0.310 313 V C -0.759 175.449 176.094 0.190 0.000 1.061 313 V CA -0.520 61.932 62.300 0.252 0.000 0.913 313 V CB 1.852 33.810 31.823 0.225 0.000 1.005 313 V HN 1.060 nan 8.190 nan 0.000 0.428 314 M N 6.325 126.017 119.600 0.154 0.000 2.327 314 M HA 0.883 5.363 4.480 -0.001 0.000 0.298 314 M C -1.030 175.336 176.300 0.110 0.000 1.065 314 M CA -0.369 55.014 55.300 0.138 0.000 0.916 314 M CB 1.821 34.508 32.600 0.145 0.000 1.630 314 M HN 0.945 nan 8.290 nan 0.000 0.442 315 A N 2.948 125.829 122.820 0.102 0.000 2.498 315 A HA 0.981 5.301 4.320 -0.001 0.000 0.298 315 A C -0.840 176.792 177.584 0.079 0.000 1.075 315 A CA -0.485 51.602 52.037 0.083 0.000 0.714 315 A CB 1.917 20.967 19.000 0.083 0.000 1.299 315 A HN 0.963 nan 8.150 nan 0.000 0.407 316 G N 0.697 109.534 108.800 0.062 0.000 2.659 316 G HA2 0.576 4.536 3.960 -0.001 0.000 0.296 316 G HA3 0.576 4.536 3.960 -0.001 0.000 0.296 316 G C -1.007 173.922 174.900 0.048 0.000 1.369 316 G CA -0.306 44.828 45.100 0.057 0.000 0.937 316 G HN 0.890 nan 8.290 nan 0.000 0.485 317 D N -0.342 120.086 120.400 0.046 0.000 2.414 317 D HA 0.217 4.857 4.640 -0.001 0.000 0.251 317 D C 0.175 176.485 176.300 0.016 0.000 1.252 317 D CA -0.525 53.495 54.000 0.034 0.000 0.999 317 D CB 1.314 42.130 40.800 0.028 0.000 1.093 317 D HN 0.230 nan 8.370 nan 0.000 0.515 318 R N -0.713 119.788 120.500 0.002 0.000 2.476 318 R HA 0.147 4.487 4.340 -0.001 0.000 0.276 318 R C 0.589 176.880 176.300 -0.015 0.000 0.941 318 R CA -0.438 55.656 56.100 -0.010 0.000 1.088 318 R CB -0.149 30.138 30.300 -0.021 0.000 1.216 318 R HN 0.480 nan 8.270 nan 0.000 0.533 319 R N 1.806 122.299 120.500 -0.012 0.000 2.441 319 R HA 0.227 4.567 4.340 -0.001 0.000 0.284 319 R C -0.454 175.842 176.300 -0.006 0.000 1.070 319 R CA 0.101 56.192 56.100 -0.015 0.000 1.047 319 R CB 0.787 31.076 30.300 -0.019 0.000 1.016 319 R HN 0.069 nan 8.270 nan 0.000 0.477 320 S N 1.531 117.226 115.700 -0.009 0.000 2.536 320 S HA 0.606 5.076 4.470 -0.001 0.000 0.287 320 S C -0.704 173.892 174.600 -0.008 0.000 1.101 320 S CA -0.634 57.564 58.200 -0.004 0.000 0.950 320 S CB 2.058 65.257 63.200 -0.002 0.000 1.056 320 S HN 0.747 nan 8.310 nan 0.000 0.481 321 T N -0.437 114.114 114.554 -0.005 0.000 2.887 321 T HA 0.680 5.029 4.350 -0.001 0.000 0.292 321 T C -1.390 173.306 174.700 -0.007 0.000 1.087 321 T CA -0.856 61.239 62.100 -0.008 0.000 1.009 321 T CB 1.693 70.556 68.868 -0.007 0.000 1.203 321 T HN 0.699 nan 8.240 nan 0.000 0.518 322 Q N 0.821 120.617 119.800 -0.008 0.000 2.414 322 Q HA 0.505 4.844 4.340 -0.001 0.000 0.256 322 Q C 0.592 176.588 176.000 -0.007 0.000 0.974 322 Q CA -0.521 55.278 55.803 -0.007 0.000 0.723 322 Q CB 1.499 30.232 28.738 -0.008 0.000 1.281 322 Q HN 1.377 nan 8.270 nan 0.000 0.470 323 G N 3.197 111.994 108.800 -0.005 0.000 2.574 323 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.286 323 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.286 323 G C 0.541 175.437 174.900 -0.006 0.000 1.212 323 G CA 0.344 45.442 45.100 -0.005 0.000 0.979 323 G HN 0.621 nan 8.290 nan 0.000 0.557 324 N N 0.733 119.428 118.700 -0.008 0.000 2.494 324 N HA 0.063 4.802 4.740 -0.001 0.000 0.182 324 N C 1.220 176.722 175.510 -0.013 0.000 1.076 324 N CA 0.683 53.727 53.050 -0.010 0.000 0.908 324 N CB -0.127 38.353 38.487 -0.011 0.000 0.967 324 N HN 0.533 nan 8.380 nan 0.000 0.449 325 M N 0.922 120.514 119.600 -0.012 0.000 2.211 325 M HA 0.222 4.701 4.480 -0.001 0.000 0.356 325 M C 0.120 176.411 176.300 -0.016 0.000 1.216 325 M CA -0.047 55.244 55.300 -0.014 0.000 1.134 325 M CB 1.344 33.937 32.600 -0.013 0.000 1.564 325 M HN -0.196 nan 8.290 nan 0.000 0.463 326 I N 2.579 123.138 120.570 -0.019 0.000 2.363 326 I HA 0.009 4.179 4.170 -0.001 0.000 0.292 326 I C 0.999 177.104 176.117 -0.019 0.000 1.075 326 I CA 0.065 61.352 61.300 -0.021 0.000 1.333 326 I CB 0.791 38.774 38.000 -0.028 0.000 1.415 326 I HN 0.834 nan 8.210 nan 0.000 0.502 327 S N 3.430 119.121 115.700 -0.016 0.000 2.524 327 S HA 0.340 4.810 4.470 -0.001 0.000 0.215 327 S C 0.600 175.191 174.600 -0.014 0.000 0.986 327 S CA -0.158 58.034 58.200 -0.014 0.000 0.911 327 S CB 0.656 63.849 63.200 -0.011 0.000 0.805 327 S HN 0.696 nan 8.310 nan 0.000 0.501 328 G N 0.269 109.059 108.800 -0.016 0.000 2.720 328 G HA2 0.597 4.556 3.960 -0.001 0.000 0.295 328 G HA3 0.597 4.556 3.960 -0.001 0.000 0.295 328 G C -0.425 174.462 174.900 -0.023 0.000 1.437 328 G CA -0.980 44.111 45.100 -0.016 0.000 0.886 328 G HN 0.110 nan 8.290 nan 0.000 0.509 329 R N -0.401 120.082 120.500 -0.027 0.000 2.531 329 R HA 0.193 4.532 4.340 -0.001 0.000 0.316 329 R C -0.127 176.150 176.300 -0.040 0.000 0.955 329 R CA 0.430 56.507 56.100 -0.039 0.000 1.120 329 R CB 1.001 31.272 30.300 -0.049 0.000 1.361 329 R HN 0.587 nan 8.270 nan 0.000 0.534 330 D N -0.828 119.556 120.400 -0.028 0.000 2.636 330 D HA 0.068 4.708 4.640 -0.001 0.000 0.270 330 D C -0.109 176.180 176.300 -0.018 0.000 1.430 330 D CA -0.335 53.650 54.000 -0.024 0.000 0.796 330 D CB 0.327 41.114 40.800 -0.021 0.000 1.117 330 D HN -0.250 nan 8.370 nan 0.000 0.480 331 V N 0.949 120.853 119.914 -0.015 0.000 2.763 331 V HA 0.123 4.243 4.120 -0.001 0.000 0.306 331 V C 0.801 176.877 176.094 -0.031 0.000 1.059 331 V CA -0.038 62.255 62.300 -0.012 0.000 1.138 331 V CB 0.537 32.360 31.823 -0.000 0.000 0.940 331 V HN 0.181 nan 8.190 nan 0.000 0.489 332 R N 3.714 124.177 120.500 -0.061 0.000 2.255 332 R HA 0.395 4.734 4.340 -0.001 0.000 0.326 332 R C 0.310 176.480 176.300 -0.217 0.000 0.986 332 R CA -0.482 55.534 56.100 -0.141 0.000 0.847 332 R CB 1.285 31.472 30.300 -0.188 0.000 1.111 332 R HN 0.647 nan 8.270 nan 0.000 0.452 333 K N 1.113 121.415 120.400 -0.164 0.000 2.358 333 K HA 0.169 4.488 4.320 -0.001 0.000 0.200 333 K C -0.144 176.402 176.600 -0.090 0.000 1.030 333 K CA 0.147 56.388 56.287 -0.077 0.000 1.097 333 K CB 1.181 33.696 32.500 0.024 0.000 0.862 333 K HN 0.193 nan 8.250 nan 0.000 0.534 334 V N 2.059 121.838 119.914 -0.226 0.000 2.409 334 V HA 0.321 4.441 4.120 -0.001 0.000 0.291 334 V C -1.065 174.892 176.094 -0.229 0.000 1.020 334 V CA -0.850 61.398 62.300 -0.086 0.000 0.848 334 V CB 0.544 32.365 31.823 -0.003 0.000 0.990 334 V HN 0.066 nan 8.190 nan 0.000 0.430 335 Y N 3.760 124.109 120.300 0.082 0.000 2.429 335 Y HA 0.590 5.139 4.550 -0.001 0.000 0.342 335 Y C 0.314 176.264 175.900 0.084 0.000 1.004 335 Y CA -0.933 57.214 58.100 0.077 0.000 1.075 335 Y CB 1.802 40.312 38.460 0.084 0.000 1.214 335 Y HN 0.435 nan 8.280 nan 0.000 0.455 336 I N 2.861 123.562 120.570 0.220 0.000 2.379 336 I HA 0.030 4.199 4.170 -0.001 0.000 0.290 336 I C 0.749 176.957 176.117 0.152 0.000 1.063 336 I CA 0.169 61.557 61.300 0.147 0.000 1.351 336 I CB 0.957 39.007 38.000 0.084 0.000 1.410 336 I HN 0.855 nan 8.210 nan 0.000 0.505 337 T N 0.506 115.147 114.554 0.146 0.000 3.057 337 T HA 0.110 4.460 4.350 -0.001 0.000 0.254 337 T C 0.137 174.843 174.700 0.009 0.000 1.094 337 T CA -0.030 62.126 62.100 0.093 0.000 1.088 337 T CB -0.076 68.884 68.868 0.155 0.000 0.934 337 T HN 0.731 nan 8.240 nan 0.000 0.497 338 D N -0.646 119.772 120.400 0.030 0.000 2.792 338 D HA 0.123 4.762 4.640 -0.001 0.000 0.335 338 D C -0.517 175.781 176.300 -0.002 0.000 1.353 338 D CA -0.629 53.377 54.000 0.011 0.000 0.839 338 D CB 0.143 40.946 40.800 0.005 0.000 1.396 338 D HN -0.219 nan 8.370 nan 0.000 0.479 339 D N -1.077 119.300 120.400 -0.040 0.000 2.265 339 D HA -0.118 4.521 4.640 -0.001 0.000 0.208 339 D C 0.286 176.275 176.300 -0.518 0.000 0.977 339 D CA 1.419 55.271 54.000 -0.247 0.000 0.871 339 D CB 0.070 40.702 40.800 -0.280 0.000 0.925 339 D HN 0.357 nan 8.370 nan 0.000 0.485 340 Y N -0.555 119.792 120.300 0.079 0.000 2.706 340 Y HA 0.173 4.723 4.550 -0.001 0.000 0.255 340 Y C 0.403 176.406 175.900 0.171 0.000 1.163 340 Y CA -0.418 57.751 58.100 0.116 0.000 1.174 340 Y CB 0.724 39.262 38.460 0.131 0.000 1.200 340 Y HN -0.202 nan 8.280 nan 0.000 0.544 341 T N -1.857 112.832 114.554 0.225 0.000 2.894 341 T HA 0.907 5.256 4.350 -0.001 0.000 0.309 341 T C -0.926 173.901 174.700 0.211 0.000 1.208 341 T CA -0.788 61.472 62.100 0.266 0.000 1.016 341 T CB 2.060 71.114 68.868 0.310 0.000 1.192 341 T HN 0.083 nan 8.240 nan 0.000 0.491 342 A N 1.402 124.363 122.820 0.235 0.000 2.475 342 A HA 0.858 5.178 4.320 -0.001 0.000 0.301 342 A C -0.360 177.369 177.584 0.242 0.000 1.059 342 A CA -0.894 51.274 52.037 0.218 0.000 0.710 342 A CB 1.842 20.949 19.000 0.179 0.000 1.288 342 A HN 0.957 nan 8.150 nan 0.000 0.408 343 T N 0.794 115.502 114.554 0.256 0.000 2.861 343 T HA 0.699 5.049 4.350 -0.001 0.000 0.287 343 T C 0.039 174.897 174.700 0.263 0.000 1.003 343 T CA -0.136 62.100 62.100 0.227 0.000 0.977 343 T CB 1.823 70.804 68.868 0.189 0.000 0.996 343 T HN 1.209 nan 8.240 nan 0.000 0.448 344 G N 2.098 111.022 108.800 0.206 0.000 2.513 344 G HA2 0.752 4.711 3.960 -0.001 0.000 0.317 344 G HA3 0.752 4.711 3.960 -0.001 0.000 0.317 344 G C -1.023 173.984 174.900 0.178 0.000 1.277 344 G CA -0.680 44.539 45.100 0.197 0.000 0.955 344 G HN 0.738 nan 8.290 nan 0.000 0.484 345 I N 0.996 121.679 120.570 0.188 0.000 2.647 345 I HA 0.672 4.842 4.170 -0.001 0.000 0.295 345 I C 0.163 176.350 176.117 0.116 0.000 1.078 345 I CA -1.067 60.324 61.300 0.152 0.000 1.048 345 I CB 2.243 40.340 38.000 0.161 0.000 1.239 345 I HN 0.606 nan 8.210 nan 0.000 0.421 346 A N 3.444 126.321 122.820 0.096 0.000 2.350 346 A HA 1.018 5.338 4.320 -0.001 0.000 0.318 346 A C 0.163 177.774 177.584 0.046 0.000 1.132 346 A CA 0.013 52.092 52.037 0.070 0.000 0.811 346 A CB 1.511 20.555 19.000 0.073 0.000 1.313 346 A HN 1.271 nan 8.150 nan 0.000 0.454 347 G N -0.819 107.998 108.800 0.028 0.000 2.445 347 G HA2 0.072 4.032 3.960 -0.001 0.000 0.212 347 G HA3 0.072 4.032 3.960 -0.001 0.000 0.212 347 G C -0.043 174.846 174.900 -0.018 0.000 1.217 347 G CA -0.187 44.917 45.100 0.005 0.000 1.002 347 G HN 1.439 nan 8.290 nan 0.000 0.574 348 T N 2.042 116.568 114.554 -0.047 0.000 2.793 348 T HA 0.439 4.788 4.350 -0.001 0.000 0.289 348 T C 1.826 176.479 174.700 -0.078 0.000 0.956 348 T CA 1.159 63.221 62.100 -0.063 0.000 1.177 348 T CB 1.011 69.827 68.868 -0.087 0.000 0.897 348 T HN 1.692 nan 8.240 nan 0.000 0.533 349 A N 4.396 127.189 122.820 -0.046 0.000 1.892 349 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 349 A C 2.589 180.138 177.584 -0.059 0.000 1.188 349 A CA 1.956 53.973 52.037 -0.032 0.000 0.631 349 A CB -1.135 17.859 19.000 -0.011 0.000 0.822 349 A HN 0.941 nan 8.150 nan 0.000 0.447 350 A N -0.720 122.057 122.820 -0.071 0.000 1.892 350 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 350 A C 2.264 179.756 177.584 -0.154 0.000 1.188 350 A CA 2.145 54.130 52.037 -0.086 0.000 0.631 350 A CB -1.056 17.899 19.000 -0.074 0.000 0.822 350 A HN 0.510 nan 8.150 nan 0.000 0.447 351 V N -0.281 119.492 119.914 -0.234 0.000 2.358 351 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 351 V C 3.042 178.787 176.094 -0.581 0.000 1.047 351 V CA 1.766 63.788 62.300 -0.463 0.000 1.035 351 V CB -1.377 30.122 31.823 -0.541 0.000 0.658 351 V HN 0.627 nan 8.190 nan 0.000 0.452 352 A N 0.051 122.666 122.820 -0.342 0.000 1.908 352 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 352 A C 2.393 179.924 177.584 -0.088 0.000 1.181 352 A CA 2.343 54.276 52.037 -0.172 0.000 0.627 352 A CB -0.744 18.237 19.000 -0.031 0.000 0.818 352 A HN 0.349 nan 8.150 nan 0.000 0.445 353 V N -0.124 119.746 119.914 -0.074 0.000 2.453 353 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 353 V C 2.482 178.516 176.094 -0.101 0.000 1.048 353 V CA 1.959 64.223 62.300 -0.060 0.000 1.049 353 V CB -0.657 31.171 31.823 0.007 0.000 0.672 353 V HN 0.456 nan 8.190 nan 0.000 0.457 354 E N -0.398 119.744 120.200 -0.097 0.000 2.204 354 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 354 E C 2.051 178.699 176.600 0.080 0.000 0.989 354 E CA 0.824 57.201 56.400 -0.039 0.000 0.824 354 E CB -0.291 29.382 29.700 -0.045 0.000 0.756 354 E HN 0.481 nan 8.360 nan 0.000 0.477 355 F N 0.999 120.885 119.950 -0.107 0.000 2.075 355 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 355 F C 2.364 178.086 175.800 -0.131 0.000 1.113 355 F CA 0.855 58.782 58.000 -0.123 0.000 1.218 355 F CB -1.332 37.576 39.000 -0.154 0.000 0.984 355 F HN 0.007 nan 8.300 nan 0.000 0.472 356 A N -0.253 122.562 122.820 -0.008 0.000 1.902 356 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 356 A C 2.394 179.881 177.584 -0.161 0.000 1.181 356 A CA 1.790 53.707 52.037 -0.200 0.000 0.623 356 A CB -0.784 17.744 19.000 -0.787 0.000 0.818 356 A HN 0.310 nan 8.150 nan 0.000 0.443 357 R N -0.976 119.420 120.500 -0.174 0.000 2.066 357 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 357 R C 2.057 178.346 176.300 -0.019 0.000 1.131 357 R CA 1.652 57.697 56.100 -0.092 0.000 0.955 357 R CB -0.425 29.832 30.300 -0.072 0.000 0.851 357 R HN 0.419 nan 8.270 nan 0.000 0.432 358 L N 0.045 121.279 121.223 0.018 0.000 2.046 358 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 358 L C 1.971 178.875 176.870 0.056 0.000 1.077 358 L CA 1.725 56.584 54.840 0.032 0.000 0.747 358 L CB -0.875 41.217 42.059 0.054 0.000 0.896 358 L HN 0.251 nan 8.230 nan 0.000 0.432 359 Y N 0.363 120.615 120.300 -0.079 0.000 2.145 359 Y HA -0.219 4.331 4.550 -0.001 0.000 0.286 359 Y C 2.414 178.277 175.900 -0.062 0.000 1.145 359 Y CA 1.693 59.732 58.100 -0.101 0.000 1.148 359 Y CB -0.781 37.592 38.460 -0.144 0.000 0.981 359 Y HN 0.251 nan 8.280 nan 0.000 0.507 360 A N -0.748 122.023 122.820 -0.081 0.000 1.908 360 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 360 A C 2.404 179.927 177.584 -0.102 0.000 1.181 360 A CA 2.051 54.005 52.037 -0.137 0.000 0.627 360 A CB -1.334 17.643 19.000 -0.039 0.000 0.818 360 A HN 0.335 nan 8.150 nan 0.000 0.445 361 V N -0.074 119.808 119.914 -0.054 0.000 2.343 361 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 361 V C 2.524 178.609 176.094 -0.016 0.000 1.051 361 V CA 2.311 64.595 62.300 -0.026 0.000 1.036 361 V CB -0.643 31.162 31.823 -0.029 0.000 0.654 361 V HN 0.788 nan 8.190 nan 0.000 0.451 362 E N -0.347 119.822 120.200 -0.051 0.000 2.110 362 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 362 E C 2.146 178.746 176.600 -0.000 0.000 0.988 362 E CA 1.150 57.540 56.400 -0.018 0.000 0.804 362 E CB -0.019 29.666 29.700 -0.026 0.000 0.745 362 E HN 0.370 nan 8.360 nan 0.000 0.458 363 L N 1.237 122.368 121.223 -0.155 0.000 2.056 363 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 363 L C 2.313 179.189 176.870 0.010 0.000 1.078 363 L CA 1.832 56.584 54.840 -0.147 0.000 0.749 363 L CB -0.751 41.116 42.059 -0.321 0.000 0.901 363 L HN 0.206 nan 8.230 nan 0.000 0.433 364 E N -1.816 118.391 120.200 0.012 0.000 2.208 364 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 364 E C 2.145 178.801 176.600 0.093 0.000 0.988 364 E CA 0.684 57.114 56.400 0.049 0.000 0.828 364 E CB 0.059 29.777 29.700 0.030 0.000 0.763 364 E HN 0.558 nan 8.360 nan 0.000 0.478 365 H N -0.798 118.281 119.070 0.016 0.000 2.321 365 H HA -0.192 4.363 4.556 -0.000 0.000 0.300 365 H C 1.774 177.123 175.328 0.035 0.000 1.087 365 H CA 2.228 58.287 56.048 0.019 0.000 1.319 365 H CB -0.382 29.392 29.762 0.020 0.000 1.379 365 H HN 0.270 nan 8.280 nan 0.000 0.501 366 Y N 1.170 121.477 120.300 0.010 0.000 2.145 366 Y HA -0.215 4.335 4.550 -0.001 0.000 0.286 366 Y C 2.701 178.560 175.900 -0.069 0.000 1.145 366 Y CA 2.167 60.237 58.100 -0.049 0.000 1.148 366 Y CB -0.246 38.208 38.460 -0.011 0.000 0.981 366 Y HN 0.387 nan 8.280 nan 0.000 0.507 367 E N 0.120 120.408 120.200 0.147 0.000 2.085 367 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 367 E C 2.066 178.634 176.600 -0.053 0.000 0.994 367 E CA 1.716 58.160 56.400 0.074 0.000 0.801 367 E CB -0.061 29.695 29.700 0.092 0.000 0.743 367 E HN 0.505 nan 8.360 nan 0.000 0.453 368 K N 0.010 120.362 120.400 -0.080 0.000 2.057 368 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 368 K C 2.307 178.802 176.600 -0.175 0.000 1.050 368 K CA 0.849 57.073 56.287 -0.105 0.000 0.935 368 K CB -0.042 32.406 32.500 -0.087 0.000 0.715 368 K HN 0.186 nan 8.250 nan 0.000 0.439 369 L N 0.932 121.983 121.223 -0.286 0.000 2.056 369 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 369 L C 1.924 178.616 176.870 -0.298 0.000 1.078 369 L CA 1.072 55.723 54.840 -0.316 0.000 0.749 369 L CB -0.088 41.716 42.059 -0.426 0.000 0.901 369 L HN 0.131 nan 8.230 nan 0.000 0.433 370 E N -0.589 119.371 120.200 -0.399 0.000 2.472 370 E HA 0.089 4.439 4.350 -0.001 0.000 0.196 370 E C 1.572 178.070 176.600 -0.171 0.000 1.033 370 E CA 0.758 56.948 56.400 -0.350 0.000 0.886 370 E CB 0.615 29.931 29.700 -0.640 0.000 0.944 370 E HN 0.450 nan 8.360 nan 0.000 0.492 371 G N 1.006 109.732 108.800 -0.123 0.000 2.205 371 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.261 371 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.261 371 G C 0.255 175.156 174.900 0.002 0.000 0.980 371 G CA 0.607 45.677 45.100 -0.050 0.000 0.632 371 G HN 0.314 nan 8.290 nan 0.000 0.533 372 V N 1.408 121.341 119.914 0.032 0.000 3.049 372 V HA 0.810 4.930 4.120 -0.001 0.000 0.309 372 V C -2.259 173.951 176.094 0.195 0.000 1.148 372 V CA -1.479 60.883 62.300 0.105 0.000 0.990 372 V CB 2.633 34.518 31.823 0.103 0.000 1.039 372 V HN 0.094 nan 8.190 nan 0.000 0.430 373 P HA 0.283 nan 4.420 nan 0.000 0.274 373 P C -0.335 177.071 177.300 0.177 0.000 1.246 373 P CA -0.309 62.911 63.100 0.201 0.000 0.795 373 P CB 0.860 32.651 31.700 0.151 0.000 1.006 374 L N 0.849 122.079 121.223 0.010 0.000 2.467 374 L HA 0.097 4.437 4.340 -0.001 0.000 0.270 374 L C 1.584 178.431 176.870 -0.038 0.000 1.205 374 L CA 0.003 54.712 54.840 -0.219 0.000 0.828 374 L CB -0.039 41.769 42.059 -0.419 0.000 1.101 374 L HN 0.517 nan 8.230 nan 0.000 0.479 375 T N -1.484 113.049 114.554 -0.034 0.000 2.802 375 T HA -0.014 4.335 4.350 -0.001 0.000 0.305 375 T C 0.887 175.612 174.700 0.041 0.000 1.053 375 T CA -0.296 61.851 62.100 0.078 0.000 1.058 375 T CB 0.462 69.356 68.868 0.043 0.000 0.988 375 T HN 0.431 nan 8.240 nan 0.000 0.539 376 F N 1.550 121.493 119.950 -0.011 0.000 2.161 376 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 376 F C 2.607 178.354 175.800 -0.089 0.000 1.089 376 F CA 1.571 59.547 58.000 -0.040 0.000 1.282 376 F CB -1.041 37.932 39.000 -0.045 0.000 1.010 376 F HN 0.773 nan 8.300 nan 0.000 0.485 377 A N 0.123 122.893 122.820 -0.083 0.000 1.908 377 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 377 A C 2.527 179.927 177.584 -0.308 0.000 1.181 377 A CA 1.833 53.739 52.037 -0.218 0.000 0.627 377 A CB -1.786 17.152 19.000 -0.103 0.000 0.818 377 A HN 0.487 nan 8.150 nan 0.000 0.445 378 G N -0.451 108.208 108.800 -0.234 0.000 2.422 378 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 378 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 378 G C 1.659 176.395 174.900 -0.273 0.000 1.146 378 G CA 1.057 46.007 45.100 -0.249 0.000 0.769 378 G HN 0.596 nan 8.290 nan 0.000 0.547 379 K N -0.087 120.130 120.400 -0.304 0.000 2.097 379 K HA 0.046 4.365 4.320 -0.001 0.000 0.206 379 K C 2.387 178.863 176.600 -0.207 0.000 1.049 379 K CA 0.855 57.003 56.287 -0.231 0.000 0.933 379 K CB -0.219 32.110 32.500 -0.286 0.000 0.717 379 K HN 0.318 nan 8.250 nan 0.000 0.442 380 I N 1.366 121.667 120.570 -0.448 0.000 2.179 380 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 380 I C 2.239 178.156 176.117 -0.333 0.000 1.088 380 I CA 1.118 62.172 61.300 -0.409 0.000 1.357 380 I CB -0.295 37.267 38.000 -0.730 0.000 1.051 380 I HN 0.202 nan 8.210 nan 0.000 0.409 381 N N 0.719 119.191 118.700 -0.381 0.000 2.166 381 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 381 N C 1.924 177.357 175.510 -0.127 0.000 1.019 381 N CA 1.199 54.100 53.050 -0.248 0.000 0.856 381 N CB 0.078 38.450 38.487 -0.191 0.000 0.993 381 N HN 0.035 nan 8.380 nan 0.000 0.426 382 R N 0.184 120.619 120.500 -0.108 0.000 2.081 382 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 382 R C 1.921 178.155 176.300 -0.109 0.000 1.131 382 R CA 0.532 56.605 56.100 -0.046 0.000 0.960 382 R CB -1.400 28.914 30.300 0.022 0.000 0.856 382 R HN 0.320 nan 8.270 nan 0.000 0.436 383 L N 0.814 121.894 121.223 -0.238 0.000 2.093 383 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 383 L C 2.088 178.608 176.870 -0.584 0.000 1.085 383 L CA 1.863 56.268 54.840 -0.725 0.000 0.755 383 L CB -0.853 40.496 42.059 -1.183 0.000 0.904 383 L HN 0.158 nan 8.230 nan 0.000 0.435 384 A N -0.371 122.328 122.820 -0.202 0.000 1.902 384 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 384 A C 2.285 179.850 177.584 -0.032 0.000 1.181 384 A CA 2.063 54.141 52.037 0.069 0.000 0.623 384 A CB -0.805 18.401 19.000 0.342 0.000 0.818 384 A HN 0.492 nan 8.150 nan 0.000 0.443 385 I N -1.123 119.408 120.570 -0.066 0.000 2.252 385 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 385 I C 2.697 178.746 176.117 -0.114 0.000 1.102 385 I CA 1.600 62.869 61.300 -0.051 0.000 1.385 385 I CB -0.194 37.785 38.000 -0.035 0.000 1.064 385 I HN 0.447 nan 8.210 nan 0.000 0.414 386 M N 0.274 119.739 119.600 -0.225 0.000 2.117 386 M HA -0.206 4.274 4.480 -0.001 0.000 0.262 386 M C 2.294 178.355 176.300 -0.398 0.000 1.065 386 M CA 1.801 56.910 55.300 -0.319 0.000 1.114 386 M CB 0.027 32.331 32.600 -0.494 0.000 1.361 386 M HN 0.037 nan 8.290 nan 0.000 0.408 387 V N 0.345 119.967 119.914 -0.487 0.000 2.295 387 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 387 V C 2.426 178.501 176.094 -0.031 0.000 1.049 387 V CA 2.136 64.259 62.300 -0.295 0.000 1.024 387 V CB -0.894 30.794 31.823 -0.225 0.000 0.648 387 V HN 0.508 nan 8.190 nan 0.000 0.447 388 R N 1.474 121.960 120.500 -0.023 0.000 2.117 388 R HA -0.134 4.206 4.340 -0.001 0.000 0.243 388 R C 2.140 178.459 176.300 0.032 0.000 1.143 388 R CA 1.942 58.058 56.100 0.026 0.000 0.968 388 R CB -1.365 28.954 30.300 0.031 0.000 0.863 388 R HN 0.467 nan 8.270 nan 0.000 0.444 389 G N -0.755 108.055 108.800 0.017 0.000 2.498 389 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 389 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 389 G C 1.265 176.208 174.900 0.072 0.000 1.119 389 G CA 0.836 45.957 45.100 0.036 0.000 0.766 389 G HN 0.481 nan 8.290 nan 0.000 0.552 390 N N -0.417 118.354 118.700 0.118 0.000 2.280 390 N HA 0.088 4.827 4.740 -0.001 0.000 0.192 390 N C 1.790 177.357 175.510 0.094 0.000 1.109 390 N CA -0.222 52.914 53.050 0.143 0.000 0.855 390 N CB -0.022 38.642 38.487 0.295 0.000 0.974 390 N HN 0.137 nan 8.380 nan 0.000 0.482 391 L N 0.541 121.809 121.223 0.075 0.000 2.043 391 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 391 L C 2.014 178.907 176.870 0.038 0.000 1.075 391 L CA 2.028 56.901 54.840 0.056 0.000 0.752 391 L CB -1.039 41.047 42.059 0.046 0.000 0.891 391 L HN 0.204 nan 8.230 nan 0.000 0.432 392 A N -0.485 122.354 122.820 0.032 0.000 1.858 392 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 392 A C 2.482 180.076 177.584 0.017 0.000 1.190 392 A CA 2.182 54.232 52.037 0.021 0.000 0.617 392 A CB -1.375 17.636 19.000 0.018 0.000 0.827 392 A HN 0.594 nan 8.150 nan 0.000 0.443 393 A N -0.199 122.632 122.820 0.017 0.000 1.908 393 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 393 A C 2.511 180.096 177.584 0.003 0.000 1.181 393 A CA 2.429 54.469 52.037 0.005 0.000 0.627 393 A CB -1.094 17.906 19.000 -0.000 0.000 0.818 393 A HN 1.182 nan 8.150 nan 0.000 0.445 394 A N -0.788 122.041 122.820 0.016 0.000 1.933 394 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 394 A C 2.211 179.803 177.584 0.013 0.000 1.175 394 A CA 1.769 53.815 52.037 0.016 0.000 0.628 394 A CB -0.535 18.489 19.000 0.039 0.000 0.814 394 A HN 0.545 nan 8.150 nan 0.000 0.444 395 M N -1.060 118.548 119.600 0.015 0.000 2.358 395 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 395 M C 1.775 178.079 176.300 0.006 0.000 1.064 395 M CA 1.115 56.421 55.300 0.011 0.000 1.093 395 M CB -0.148 32.459 32.600 0.012 0.000 1.401 395 M HN 0.456 nan 8.290 nan 0.000 0.440 396 Q N -0.663 119.138 119.800 0.003 0.000 2.320 396 Q HA 0.123 4.463 4.340 -0.001 0.000 0.201 396 Q C 1.056 177.053 176.000 -0.005 0.000 0.910 396 Q CA 0.391 56.193 55.803 -0.001 0.000 0.946 396 Q CB 0.562 29.299 28.738 -0.003 0.000 1.062 396 Q HN 0.720 nan 8.270 nan 0.000 0.503 397 G N 0.425 109.222 108.800 -0.005 0.000 2.194 397 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.236 397 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.236 397 G C -0.039 174.850 174.900 -0.018 0.000 0.987 397 G CA -0.366 44.729 45.100 -0.009 0.000 0.635 397 G HN 0.220 nan 8.290 nan 0.000 0.520 398 L N 1.482 122.690 121.223 -0.025 0.000 2.480 398 L HA 0.622 4.962 4.340 -0.001 0.000 0.243 398 L C 0.365 177.205 176.870 -0.051 0.000 1.315 398 L CA -0.231 54.580 54.840 -0.048 0.000 1.231 398 L CB 0.530 42.555 42.059 -0.057 0.000 1.444 398 L HN 0.341 nan 8.230 nan 0.000 0.409 399 L N 1.603 122.806 121.223 -0.034 0.000 2.282 399 L HA 0.879 5.219 4.340 -0.001 0.000 0.288 399 L C -0.111 176.743 176.870 -0.026 0.000 1.033 399 L CA -0.284 54.548 54.840 -0.013 0.000 0.807 399 L CB 1.205 43.272 42.059 0.012 0.000 1.209 399 L HN 0.346 nan 8.230 nan 0.000 0.423 400 A N 6.209 129.019 122.820 -0.016 0.000 2.398 400 A HA 0.779 5.099 4.320 -0.001 0.000 0.301 400 A C -1.542 176.131 177.584 0.149 0.000 1.041 400 A CA -0.518 51.513 52.037 -0.011 0.000 0.711 400 A CB 1.129 19.993 19.000 -0.227 0.000 1.240 400 A HN 0.699 nan 8.150 nan 0.000 0.420 401 L N 4.232 125.535 121.223 0.135 0.000 2.349 401 L HA 0.526 4.866 4.340 -0.001 0.000 0.278 401 L C -2.352 174.605 176.870 0.145 0.000 0.996 401 L CA -1.855 53.079 54.840 0.156 0.000 0.825 401 L CB 2.786 44.925 42.059 0.133 0.000 1.243 401 L HN 0.543 nan 8.230 nan 0.000 0.412 402 P HA 0.375 nan 4.420 nan 0.000 0.283 402 P C -1.427 175.979 177.300 0.176 0.000 1.271 402 P CA -0.699 62.432 63.100 0.051 0.000 0.841 402 P CB 2.577 34.151 31.700 -0.209 0.000 1.122 403 L N 2.000 123.331 121.223 0.180 0.000 2.381 403 L HA 0.550 4.889 4.340 -0.001 0.000 0.274 403 L C -1.369 175.644 176.870 0.239 0.000 0.988 403 L CA -0.918 54.071 54.840 0.249 0.000 0.824 403 L CB 1.419 43.590 42.059 0.188 0.000 1.263 403 L HN 0.179 nan 8.230 nan 0.000 0.410 404 L N 5.033 126.452 121.223 0.326 0.000 2.322 404 L HA 0.952 5.292 4.340 -0.001 0.000 0.281 404 L C -0.720 176.332 176.870 0.304 0.000 1.014 404 L CA -0.073 54.951 54.840 0.306 0.000 0.815 404 L CB 1.558 43.841 42.059 0.374 0.000 1.247 404 L HN 0.792 nan 8.230 nan 0.000 0.421 405 A N 3.096 126.089 122.820 0.288 0.000 2.386 405 A HA 0.971 5.291 4.320 -0.001 0.000 0.311 405 A C -0.375 177.387 177.584 0.296 0.000 1.068 405 A CA 0.135 52.326 52.037 0.256 0.000 0.743 405 A CB 1.465 20.586 19.000 0.202 0.000 1.258 405 A HN 1.020 nan 8.150 nan 0.000 0.429 406 G N -0.707 108.226 108.800 0.221 0.000 2.645 406 G HA2 0.538 4.497 3.960 -0.001 0.000 0.292 406 G HA3 0.538 4.497 3.960 -0.001 0.000 0.292 406 G C -2.137 172.781 174.900 0.031 0.000 1.415 406 G CA -0.425 44.805 45.100 0.217 0.000 0.785 406 G HN 1.079 nan 8.290 nan 0.000 0.483 407 Y N 0.792 121.071 120.300 -0.035 0.000 2.338 407 Y HA 0.541 5.091 4.550 -0.001 0.000 0.333 407 Y C -1.107 174.658 175.900 -0.225 0.000 0.968 407 Y CA -0.928 57.106 58.100 -0.109 0.000 1.123 407 Y CB 2.253 40.758 38.460 0.074 0.000 1.165 407 Y HN 0.457 nan 8.280 nan 0.000 0.452 408 D N 6.834 126.828 120.400 -0.676 0.000 2.380 408 D HA 0.102 4.741 4.640 -0.001 0.000 0.230 408 D C 1.295 177.278 176.300 -0.529 0.000 1.154 408 D CA -0.192 53.495 54.000 -0.522 0.000 0.859 408 D CB 0.516 41.021 40.800 -0.493 0.000 1.045 408 D HN 0.730 nan 8.370 nan 0.000 0.495 409 I N 1.566 121.836 120.570 -0.500 0.000 2.454 409 I HA -0.182 3.988 4.170 -0.001 0.000 0.254 409 I C 0.831 176.730 176.117 -0.363 0.000 1.156 409 I CA 0.958 61.983 61.300 -0.459 0.000 1.433 409 I CB -0.288 37.308 38.000 -0.674 0.000 1.082 409 I HN 0.287 nan 8.210 nan 0.000 0.432 410 H N 1.877 120.866 119.070 -0.134 0.000 2.539 410 H HA 0.466 5.021 4.556 -0.001 0.000 0.267 410 H C 1.193 176.459 175.328 -0.104 0.000 0.982 410 H CA 0.132 56.126 56.048 -0.090 0.000 1.146 410 H CB -0.386 29.343 29.762 -0.055 0.000 1.382 410 H HN 0.436 nan 8.280 nan 0.000 0.577 411 A N 1.211 123.972 122.820 -0.099 0.000 2.445 411 A HA 0.174 4.493 4.320 -0.001 0.000 0.242 411 A C 1.605 179.142 177.584 -0.079 0.000 1.075 411 A CA 0.328 52.294 52.037 -0.119 0.000 0.777 411 A CB 0.444 19.301 19.000 -0.239 0.000 1.013 411 A HN 0.421 nan 8.150 nan 0.000 0.493 412 S N 0.954 116.620 115.700 -0.056 0.000 2.343 412 S HA -0.128 4.342 4.470 -0.001 0.000 0.219 412 S C 0.629 175.204 174.600 -0.043 0.000 1.033 412 S CA 1.358 59.536 58.200 -0.036 0.000 1.014 412 S CB -0.433 62.751 63.200 -0.026 0.000 0.915 412 S HN 0.841 nan 8.310 nan 0.000 0.435 413 D N 2.671 123.036 120.400 -0.060 0.000 2.412 413 D HA 0.419 5.059 4.640 -0.001 0.000 0.224 413 D C -2.040 174.213 176.300 -0.079 0.000 1.093 413 D CA -2.669 51.300 54.000 -0.052 0.000 0.850 413 D CB 1.473 42.249 40.800 -0.041 0.000 1.046 413 D HN -0.076 nan 8.370 nan 0.000 0.507 414 P HA -0.185 nan 4.420 nan 0.000 0.216 414 P C 1.231 178.539 177.300 0.013 0.000 1.150 414 P CA 0.987 64.083 63.100 -0.006 0.000 0.843 414 P CB 0.266 32.008 31.700 0.071 0.000 0.787 415 Q N -0.716 119.087 119.800 0.006 0.000 2.224 415 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 415 Q C 1.670 177.649 176.000 -0.036 0.000 0.970 415 Q CA 1.748 57.557 55.803 0.010 0.000 0.865 415 Q CB -0.566 28.180 28.738 0.014 0.000 0.922 415 Q HN 0.368 nan 8.270 nan 0.000 0.445 416 S N -1.945 113.709 115.700 -0.077 0.000 2.593 416 S HA 0.396 4.865 4.470 -0.001 0.000 0.236 416 S C 1.401 175.879 174.600 -0.203 0.000 0.991 416 S CA 0.203 58.339 58.200 -0.106 0.000 0.963 416 S CB 0.643 63.801 63.200 -0.070 0.000 0.865 416 S HN 0.210 nan 8.310 nan 0.000 0.488 417 A N 1.352 123.974 122.820 -0.331 0.000 2.248 417 A HA 0.435 4.754 4.320 -0.001 0.000 0.210 417 A C 1.353 178.550 177.584 -0.645 0.000 1.174 417 A CA 0.465 52.137 52.037 -0.609 0.000 0.750 417 A CB -1.103 17.247 19.000 -1.083 0.000 0.780 417 A HN 0.696 nan 8.150 nan 0.000 0.478 418 G N -0.155 108.420 108.800 -0.375 0.000 2.491 418 G HA2 0.453 4.413 3.960 -0.001 0.000 0.242 418 G HA3 0.453 4.413 3.960 -0.001 0.000 0.242 418 G C -0.090 174.661 174.900 -0.248 0.000 1.266 418 G CA -0.420 44.541 45.100 -0.233 0.000 0.844 418 G HN 0.272 nan 8.290 nan 0.000 0.571 419 R N 0.842 121.200 120.500 -0.236 0.000 2.673 419 R HA 0.490 4.830 4.340 -0.001 0.000 0.281 419 R C -1.055 175.242 176.300 -0.005 0.000 0.991 419 R CA -0.725 55.242 56.100 -0.221 0.000 0.896 419 R CB 2.230 32.129 30.300 -0.669 0.000 1.201 419 R HN 0.477 nan 8.270 nan 0.000 0.457 420 I N 2.089 122.694 120.570 0.057 0.000 2.499 420 I HA 0.407 4.577 4.170 -0.001 0.000 0.288 420 I C -0.715 175.477 176.117 0.124 0.000 1.048 420 I CA -1.029 60.340 61.300 0.114 0.000 1.062 420 I CB 2.502 40.543 38.000 0.070 0.000 1.238 420 I HN 0.101 nan 8.210 nan 0.000 0.426 421 V N 4.525 124.539 119.914 0.167 0.000 2.577 421 V HA 0.485 4.605 4.120 -0.001 0.000 0.303 421 V C -0.054 176.042 176.094 0.004 0.000 1.042 421 V CA -0.576 61.761 62.300 0.063 0.000 0.872 421 V CB 1.953 33.807 31.823 0.052 0.000 0.998 421 V HN 0.846 nan 8.190 nan 0.000 0.423 422 S N 3.659 119.279 115.700 -0.133 0.000 2.638 422 S HA 0.903 5.373 4.470 -0.001 0.000 0.298 422 S C -1.031 173.368 174.600 -0.334 0.000 1.111 422 S CA -0.609 57.562 58.200 -0.047 0.000 1.027 422 S CB 1.711 64.918 63.200 0.012 0.000 1.064 422 S HN 0.369 nan 8.310 nan 0.000 0.525 423 F N 0.435 120.427 119.950 0.071 0.000 2.588 423 F HA 0.479 5.006 4.527 -0.000 0.000 0.310 423 F C -0.146 175.681 175.800 0.044 0.000 1.082 423 F CA -0.855 57.186 58.000 0.070 0.000 0.929 423 F CB 1.883 40.905 39.000 0.037 0.000 1.254 423 F HN 0.759 nan 8.300 nan 0.000 0.455 424 D N 0.813 121.332 120.400 0.198 0.000 2.487 424 D HA 0.518 5.157 4.640 -0.001 0.000 0.262 424 D C 0.792 177.172 176.300 0.133 0.000 1.130 424 D CA -0.620 53.453 54.000 0.122 0.000 1.038 424 D CB 0.960 41.790 40.800 0.051 0.000 1.142 424 D HN 0.531 nan 8.370 nan 0.000 0.575 425 A N -0.263 122.613 122.820 0.094 0.000 2.076 425 A HA 0.101 4.421 4.320 -0.001 0.000 0.220 425 A C 1.941 179.573 177.584 0.080 0.000 1.160 425 A CA 1.777 53.868 52.037 0.089 0.000 0.653 425 A CB -1.110 17.929 19.000 0.065 0.000 0.801 425 A HN 0.679 nan 8.150 nan 0.000 0.455 426 A N -2.227 120.634 122.820 0.068 0.000 2.275 426 A HA 0.449 4.768 4.320 -0.001 0.000 0.212 426 A C 1.643 179.273 177.584 0.076 0.000 1.201 426 A CA 1.078 53.150 52.037 0.057 0.000 0.843 426 A CB -0.597 18.423 19.000 0.033 0.000 0.873 426 A HN 1.790 nan 8.150 nan 0.000 0.492 427 G N -1.683 107.189 108.800 0.119 0.000 2.159 427 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.227 427 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.227 427 G C 0.658 175.707 174.900 0.248 0.000 0.986 427 G CA 0.049 45.259 45.100 0.182 0.000 0.651 427 G HN 1.362 nan 8.290 nan 0.000 0.523 428 G N 0.501 109.375 108.800 0.124 0.000 2.406 428 G HA2 0.491 4.450 3.960 -0.001 0.000 0.251 428 G HA3 0.491 4.450 3.960 -0.001 0.000 0.251 428 G C 0.507 175.401 174.900 -0.011 0.000 1.271 428 G CA 0.260 45.344 45.100 -0.027 0.000 0.859 428 G HN 0.973 nan 8.290 nan 0.000 0.540 429 W N 1.308 122.497 121.300 -0.186 0.000 2.902 429 W HA 0.694 5.354 4.660 -0.001 0.000 0.346 429 W C -1.168 175.156 176.519 -0.326 0.000 1.139 429 W CA -1.621 55.437 57.345 -0.478 0.000 1.139 429 W CB 1.547 30.595 29.460 -0.686 0.000 1.439 429 W HN 0.476 nan 8.180 nan 0.000 0.558 430 N N 0.875 119.514 118.700 -0.102 0.000 2.425 430 N HA 0.370 5.109 4.740 -0.001 0.000 0.289 430 N C -1.854 173.684 175.510 0.046 0.000 1.074 430 N CA -0.483 52.521 53.050 -0.076 0.000 0.905 430 N CB 1.867 40.266 38.487 -0.147 0.000 1.586 430 N HN 0.447 nan 8.380 nan 0.000 0.490 431 I N 1.976 122.635 120.570 0.148 0.000 2.363 431 I HA 0.125 4.294 4.170 -0.001 0.000 0.292 431 I C 0.489 176.623 176.117 0.029 0.000 1.075 431 I CA -0.394 60.979 61.300 0.122 0.000 1.333 431 I CB 0.581 38.686 38.000 0.175 0.000 1.415 431 I HN 0.556 nan 8.210 nan 0.000 0.502 432 E N 6.761 126.961 120.200 -0.001 0.000 2.415 432 E HA -0.031 4.319 4.350 -0.001 0.000 0.263 432 E C 0.364 176.926 176.600 -0.064 0.000 0.995 432 E CA 0.609 56.976 56.400 -0.056 0.000 0.915 432 E CB 0.586 30.243 29.700 -0.072 0.000 0.951 432 E HN 0.489 nan 8.360 nan 0.000 0.449 433 E N 3.743 123.890 120.200 -0.089 0.000 2.490 433 E HA 0.025 4.375 4.350 -0.001 0.000 0.209 433 E C 0.187 176.725 176.600 -0.103 0.000 0.971 433 E CA 0.092 56.447 56.400 -0.074 0.000 0.988 433 E CB 0.441 30.109 29.700 -0.054 0.000 1.029 433 E HN 0.624 nan 8.360 nan 0.000 0.496 434 E N 0.458 120.543 120.200 -0.192 0.000 2.465 434 E HA 0.117 4.467 4.350 -0.001 0.000 0.191 434 E C 0.949 177.315 176.600 -0.389 0.000 1.053 434 E CA 0.319 56.562 56.400 -0.261 0.000 0.869 434 E CB 0.584 30.084 29.700 -0.333 0.000 0.977 434 E HN 0.352 nan 8.360 nan 0.000 0.483 435 G N 1.026 109.642 108.800 -0.307 0.000 2.254 435 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.225 435 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.225 435 G C -0.117 174.607 174.900 -0.294 0.000 1.003 435 G CA 0.300 45.222 45.100 -0.297 0.000 0.622 435 G HN 0.323 nan 8.290 nan 0.000 0.507 436 Y N -1.711 118.405 120.300 -0.307 0.000 2.689 436 Y HA 0.879 5.428 4.550 -0.001 0.000 0.333 436 Y C -0.676 175.169 175.900 -0.091 0.000 1.208 436 Y CA -1.108 56.883 58.100 -0.183 0.000 1.055 436 Y CB 0.965 39.276 38.460 -0.248 0.000 1.304 436 Y HN 0.469 nan 8.280 nan 0.000 0.455 437 Q N 1.294 121.193 119.800 0.166 0.000 2.738 437 Q HA 0.888 5.228 4.340 -0.001 0.000 0.301 437 Q C -2.064 174.030 176.000 0.156 0.000 0.901 437 Q CA -0.143 55.725 55.803 0.108 0.000 0.756 437 Q CB 2.491 31.251 28.738 0.036 0.000 1.463 437 Q HN 1.473 nan 8.270 nan 0.000 0.432 438 A N 0.261 123.155 122.820 0.122 0.000 2.605 438 A HA 0.781 5.101 4.320 -0.001 0.000 0.294 438 A C -1.487 176.154 177.584 0.095 0.000 1.062 438 A CA 0.023 52.130 52.037 0.116 0.000 0.682 438 A CB 1.020 20.091 19.000 0.118 0.000 1.278 438 A HN 1.287 nan 8.150 nan 0.000 0.410 439 V N -1.255 118.717 119.914 0.097 0.000 2.962 439 V HA 1.042 5.162 4.120 -0.001 0.000 0.313 439 V C 0.308 176.451 176.094 0.081 0.000 1.099 439 V CA -0.081 62.272 62.300 0.088 0.000 0.971 439 V CB 0.925 32.811 31.823 0.105 0.000 1.028 439 V HN 2.931 nan 8.190 nan 0.000 0.430 440 G N 1.946 110.787 108.800 0.068 0.000 2.479 440 G HA2 0.146 4.106 3.960 -0.001 0.000 0.686 440 G HA3 0.146 4.106 3.960 -0.001 0.000 0.686 440 G C 0.437 175.371 174.900 0.058 0.000 1.295 440 G CA 0.299 45.437 45.100 0.063 0.000 0.922 440 G HN 2.226 nan 8.290 nan 0.000 0.582 441 S N -1.204 114.533 115.700 0.061 0.000 2.465 441 S HA 0.134 4.604 4.470 -0.001 0.000 0.241 441 S C 2.039 176.709 174.600 0.117 0.000 1.000 441 S CA 1.949 60.191 58.200 0.070 0.000 0.964 441 S CB 0.057 63.300 63.200 0.071 0.000 0.763 441 S HN 2.124 nan 8.310 nan 0.000 0.512 442 G N 1.090 109.973 108.800 0.138 0.000 3.337 442 G HA2 0.243 4.203 3.960 -0.001 0.000 0.246 442 G HA3 0.243 4.203 3.960 -0.001 0.000 0.246 442 G C 1.238 176.247 174.900 0.180 0.000 1.131 442 G CA 0.299 45.549 45.100 0.249 0.000 0.773 442 G HN 0.628 nan 8.290 nan 0.000 0.544 443 S N 0.496 116.244 115.700 0.080 0.000 2.382 443 S HA -0.078 4.392 4.470 -0.001 0.000 0.228 443 S C 2.142 176.746 174.600 0.007 0.000 1.027 443 S CA 0.659 58.893 58.200 0.056 0.000 0.991 443 S CB -0.208 63.021 63.200 0.048 0.000 0.823 443 S HN 0.077 nan 8.310 nan 0.000 0.469 444 L N 0.557 121.707 121.223 -0.122 0.000 2.093 444 L HA 0.207 4.547 4.340 -0.001 0.000 0.208 444 L C 2.251 179.016 176.870 -0.176 0.000 1.085 444 L CA 1.206 55.922 54.840 -0.207 0.000 0.755 444 L CB -1.568 40.263 42.059 -0.380 0.000 0.904 444 L HN 0.266 nan 8.230 nan 0.000 0.435 445 F N -0.380 119.588 119.950 0.031 0.000 2.186 445 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 445 F C 2.470 178.286 175.800 0.027 0.000 1.090 445 F CA 0.976 58.992 58.000 0.025 0.000 1.307 445 F CB -1.277 37.731 39.000 0.015 0.000 1.019 445 F HN 0.056 nan 8.300 nan 0.000 0.489 446 A N 0.041 122.984 122.820 0.205 0.000 1.902 446 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 446 A C 2.258 179.882 177.584 0.066 0.000 1.181 446 A CA 1.570 53.682 52.037 0.126 0.000 0.623 446 A CB -0.607 18.462 19.000 0.116 0.000 0.818 446 A HN 0.307 nan 8.150 nan 0.000 0.443 447 K N -0.187 120.263 120.400 0.083 0.000 2.097 447 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 447 K C 2.267 178.906 176.600 0.065 0.000 1.050 447 K CA 1.415 57.768 56.287 0.111 0.000 0.938 447 K CB -0.139 32.467 32.500 0.176 0.000 0.718 447 K HN 0.429 nan 8.250 nan 0.000 0.442 448 S N 0.388 116.128 115.700 0.067 0.000 2.423 448 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 448 S C 1.957 176.585 174.600 0.046 0.000 1.014 448 S CA 1.141 59.381 58.200 0.067 0.000 0.965 448 S CB -0.056 63.192 63.200 0.079 0.000 0.785 448 S HN 0.299 nan 8.310 nan 0.000 0.495 449 S N 1.580 117.307 115.700 0.045 0.000 2.345 449 S HA 0.020 4.490 4.470 -0.001 0.000 0.219 449 S C 1.903 176.471 174.600 -0.054 0.000 1.031 449 S CA 0.961 59.178 58.200 0.029 0.000 0.984 449 S CB -0.326 62.912 63.200 0.064 0.000 0.874 449 S HN 0.442 nan 8.310 nan 0.000 0.451 450 M N 1.025 120.518 119.600 -0.178 0.000 2.279 450 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 450 M C 2.262 178.300 176.300 -0.437 0.000 1.062 450 M CA 1.309 56.369 55.300 -0.401 0.000 1.099 450 M CB -0.330 31.774 32.600 -0.827 0.000 1.394 450 M HN 0.322 nan 8.290 nan 0.000 0.426 451 K N 0.667 120.906 120.400 -0.269 0.000 2.103 451 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 451 K C 1.806 178.442 176.600 0.060 0.000 1.048 451 K CA 1.219 57.514 56.287 0.013 0.000 0.930 451 K CB 0.189 32.761 32.500 0.121 0.000 0.716 451 K HN 0.117 nan 8.250 nan 0.000 0.444 452 K N 0.202 120.619 120.400 0.029 0.000 2.314 452 K HA 0.036 4.356 4.320 -0.001 0.000 0.198 452 K C 1.851 178.479 176.600 0.047 0.000 1.045 452 K CA 0.644 56.961 56.287 0.049 0.000 0.988 452 K CB 0.297 32.823 32.500 0.044 0.000 0.783 452 K HN 0.256 nan 8.250 nan 0.000 0.484 453 L N -0.855 120.386 121.223 0.031 0.000 2.513 453 L HA 0.070 4.410 4.340 -0.001 0.000 0.222 453 L C 1.991 178.903 176.870 0.070 0.000 1.096 453 L CA 0.019 54.881 54.840 0.037 0.000 0.857 453 L CB -0.266 41.805 42.059 0.019 0.000 1.026 453 L HN -0.033 nan 8.230 nan 0.000 0.469 454 Y N 1.861 122.130 120.300 -0.053 0.000 2.256 454 Y HA -0.306 4.244 4.550 -0.001 0.000 0.288 454 Y C 2.807 178.735 175.900 0.048 0.000 1.155 454 Y CA 1.351 59.452 58.100 0.002 0.000 1.203 454 Y CB -0.231 38.263 38.460 0.057 0.000 0.980 454 Y HN 0.281 nan 8.280 nan 0.000 0.530 455 S N -0.923 114.766 115.700 -0.017 0.000 2.507 455 S HA -0.192 4.277 4.470 -0.001 0.000 0.235 455 S C 1.484 176.018 174.600 -0.110 0.000 0.988 455 S CA 1.121 59.271 58.200 -0.084 0.000 0.944 455 S CB -0.446 62.755 63.200 0.002 0.000 0.762 455 S HN 0.670 nan 8.310 nan 0.000 0.526 456 Q N 0.597 120.344 119.800 -0.088 0.000 2.425 456 Q HA 0.237 4.577 4.340 -0.001 0.000 0.204 456 Q C -0.379 175.564 176.000 -0.095 0.000 0.933 456 Q CA 0.043 55.805 55.803 -0.069 0.000 0.939 456 Q CB 0.241 28.959 28.738 -0.033 0.000 1.044 456 Q HN 0.393 nan 8.270 nan 0.000 0.513 457 V N 1.949 121.759 119.914 -0.174 0.000 2.427 457 V HA 0.039 4.158 4.120 -0.001 0.000 0.268 457 V C 1.013 177.038 176.094 -0.115 0.000 1.046 457 V CA 0.742 62.958 62.300 -0.139 0.000 0.970 457 V CB 0.960 32.686 31.823 -0.161 0.000 1.001 457 V HN 0.365 nan 8.190 nan 0.000 0.476 458 T N -0.609 113.914 114.554 -0.051 0.000 3.016 458 T HA 0.303 4.652 4.350 -0.001 0.000 0.271 458 T C 0.018 174.733 174.700 0.024 0.000 0.968 458 T CA 0.306 62.396 62.100 -0.018 0.000 0.891 458 T CB 0.278 69.130 68.868 -0.026 0.000 1.149 458 T HN 0.714 nan 8.240 nan 0.000 0.524 459 D N -1.054 119.341 120.400 -0.009 0.000 2.865 459 D HA 0.402 5.042 4.640 -0.001 0.000 0.343 459 D C 1.322 177.375 176.300 -0.412 0.000 1.372 459 D CA -0.194 53.774 54.000 -0.054 0.000 0.862 459 D CB 0.290 41.058 40.800 -0.054 0.000 1.425 459 D HN -0.039 nan 8.370 nan 0.000 0.501 460 G N -0.480 107.910 108.800 -0.684 0.000 2.446 460 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 460 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 460 G C 1.046 175.660 174.900 -0.475 0.000 1.168 460 G CA 1.512 46.011 45.100 -1.001 0.000 0.771 460 G HN 0.633 nan 8.290 nan 0.000 0.551 461 D N 0.343 120.584 120.400 -0.266 0.000 2.117 461 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 461 D C 2.832 179.055 176.300 -0.128 0.000 0.982 461 D CA 1.676 55.580 54.000 -0.160 0.000 0.828 461 D CB -0.054 40.680 40.800 -0.109 0.000 0.967 461 D HN 0.370 nan 8.370 nan 0.000 0.464 462 S N -0.955 114.672 115.700 -0.122 0.000 2.402 462 S HA -0.037 4.433 4.470 -0.001 0.000 0.229 462 S C 2.263 176.827 174.600 -0.061 0.000 1.021 462 S CA 0.948 59.101 58.200 -0.079 0.000 0.974 462 S CB -0.870 62.291 63.200 -0.066 0.000 0.800 462 S HN 0.300 nan 8.310 nan 0.000 0.484 463 G N 1.932 110.675 108.800 -0.094 0.000 2.402 463 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.216 463 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.216 463 G C 1.365 176.269 174.900 0.006 0.000 1.162 463 G CA 0.929 46.023 45.100 -0.009 0.000 0.777 463 G HN 0.470 nan 8.290 nan 0.000 0.539 464 L N 0.625 121.814 121.223 -0.057 0.000 2.046 464 L HA 0.100 4.439 4.340 -0.001 0.000 0.208 464 L C 2.706 179.571 176.870 -0.008 0.000 1.077 464 L CA 2.160 56.986 54.840 -0.023 0.000 0.747 464 L CB -0.549 41.477 42.059 -0.055 0.000 0.896 464 L HN 0.241 nan 8.230 nan 0.000 0.432 465 R N -0.963 119.521 120.500 -0.027 0.000 2.081 465 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 465 R C 2.059 178.361 176.300 0.002 0.000 1.131 465 R CA 1.951 58.038 56.100 -0.022 0.000 0.960 465 R CB -0.360 29.918 30.300 -0.036 0.000 0.856 465 R HN 0.356 nan 8.270 nan 0.000 0.436 466 V N 1.154 121.077 119.914 0.015 0.000 2.343 466 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 466 V C 2.516 178.640 176.094 0.051 0.000 1.051 466 V CA 1.903 64.223 62.300 0.035 0.000 1.036 466 V CB -0.693 31.165 31.823 0.057 0.000 0.654 466 V HN 0.561 nan 8.190 nan 0.000 0.451 467 A N -0.329 122.530 122.820 0.065 0.000 1.902 467 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 467 A C 2.363 179.994 177.584 0.078 0.000 1.181 467 A CA 2.047 54.131 52.037 0.078 0.000 0.623 467 A CB -0.620 18.435 19.000 0.092 0.000 0.818 467 A HN 0.349 nan 8.150 nan 0.000 0.443 468 V N -0.174 119.780 119.914 0.066 0.000 2.427 468 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 468 V C 2.447 178.607 176.094 0.110 0.000 1.051 468 V CA 2.166 64.516 62.300 0.084 0.000 1.048 468 V CB -0.603 31.254 31.823 0.057 0.000 0.666 468 V HN 0.766 nan 8.190 nan 0.000 0.456 469 E N 0.241 120.487 120.200 0.076 0.000 2.106 469 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 469 E C 2.230 178.913 176.600 0.137 0.000 0.984 469 E CA 1.141 57.595 56.400 0.090 0.000 0.806 469 E CB -0.171 29.547 29.700 0.031 0.000 0.750 469 E HN 0.574 nan 8.360 nan 0.000 0.458 470 A N 0.846 123.724 122.820 0.097 0.000 1.898 470 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 470 A C 2.139 179.792 177.584 0.116 0.000 1.181 470 A CA 0.900 52.991 52.037 0.090 0.000 0.620 470 A CB -0.559 18.472 19.000 0.051 0.000 0.819 470 A HN 0.291 nan 8.150 nan 0.000 0.442 471 L N -2.156 119.139 121.223 0.121 0.000 2.131 471 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 471 L C 2.559 179.497 176.870 0.114 0.000 1.092 471 L CA 1.609 56.515 54.840 0.111 0.000 0.759 471 L CB -0.575 41.550 42.059 0.110 0.000 0.903 471 L HN 0.604 nan 8.230 nan 0.000 0.435 472 Y N 0.959 121.281 120.300 0.036 0.000 2.200 472 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 472 Y C 2.368 178.270 175.900 0.004 0.000 1.137 472 Y CA 1.670 59.783 58.100 0.022 0.000 1.163 472 Y CB -0.067 38.408 38.460 0.025 0.000 0.988 472 Y HN 0.190 nan 8.280 nan 0.000 0.518 473 D N 0.008 120.501 120.400 0.156 0.000 2.144 473 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 473 D C 2.244 178.518 176.300 -0.042 0.000 0.984 473 D CA 1.294 55.328 54.000 0.056 0.000 0.834 473 D CB -0.375 40.497 40.800 0.120 0.000 0.955 473 D HN 0.494 nan 8.370 nan 0.000 0.465 474 A N 1.292 124.129 122.820 0.028 0.000 1.877 474 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 474 A C 2.344 179.871 177.584 -0.094 0.000 1.186 474 A CA 2.255 54.324 52.037 0.052 0.000 0.620 474 A CB -0.697 18.372 19.000 0.115 0.000 0.822 474 A HN 0.239 nan 8.150 nan 0.000 0.443 475 A N -0.569 122.170 122.820 -0.134 0.000 2.019 475 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 475 A C 1.809 179.221 177.584 -0.287 0.000 1.164 475 A CA 2.009 53.928 52.037 -0.196 0.000 0.644 475 A CB -0.573 18.299 19.000 -0.215 0.000 0.805 475 A HN 0.484 nan 8.150 nan 0.000 0.449 476 D N -0.393 119.789 120.400 -0.364 0.000 2.219 476 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 476 D C 0.915 177.010 176.300 -0.341 0.000 0.970 476 D CA 1.257 55.046 54.000 -0.353 0.000 0.851 476 D CB -0.002 40.608 40.800 -0.317 0.000 0.943 476 D HN 0.406 nan 8.370 nan 0.000 0.488 477 D N -0.962 119.149 120.400 -0.482 0.000 2.454 477 D HA 0.031 4.670 4.640 -0.001 0.000 0.214 477 D C -0.370 175.554 176.300 -0.626 0.000 1.088 477 D CA 0.063 53.614 54.000 -0.747 0.000 0.855 477 D CB 0.584 40.456 40.800 -1.547 0.000 1.025 477 D HN 0.164 nan 8.370 nan 0.000 0.502 478 D N 0.168 120.354 120.400 -0.358 0.000 2.462 478 D HA 0.062 4.702 4.640 -0.001 0.000 0.245 478 D C 1.238 177.495 176.300 -0.071 0.000 1.122 478 D CA -0.385 53.562 54.000 -0.088 0.000 0.864 478 D CB 1.322 42.188 40.800 0.110 0.000 1.098 478 D HN -0.192 nan 8.370 nan 0.000 0.541 479 S N 2.562 118.227 115.700 -0.059 0.000 2.465 479 S HA -0.170 4.300 4.470 -0.001 0.000 0.241 479 S C 1.758 176.340 174.600 -0.031 0.000 1.000 479 S CA 0.758 58.925 58.200 -0.053 0.000 0.964 479 S CB -0.174 63.001 63.200 -0.042 0.000 0.763 479 S HN 0.447 nan 8.310 nan 0.000 0.512 480 A N 0.553 123.370 122.820 -0.006 0.000 2.238 480 A HA 0.335 4.655 4.320 -0.001 0.000 0.208 480 A C 0.916 178.501 177.584 0.003 0.000 1.177 480 A CA 0.284 52.322 52.037 0.003 0.000 0.804 480 A CB -0.231 18.782 19.000 0.022 0.000 0.823 480 A HN 0.455 nan 8.150 nan 0.000 0.482 481 T N 0.347 114.897 114.554 -0.007 0.000 2.797 481 T HA 0.526 4.876 4.350 -0.001 0.000 0.279 481 T C 0.310 174.988 174.700 -0.037 0.000 0.991 481 T CA -0.021 62.075 62.100 -0.006 0.000 0.979 481 T CB 1.570 70.444 68.868 0.011 0.000 0.943 481 T HN 0.308 nan 8.240 nan 0.000 0.444 482 G N 1.525 110.306 108.800 -0.031 0.000 2.353 482 G HA2 0.542 4.501 3.960 -0.001 0.000 0.284 482 G HA3 0.542 4.501 3.960 -0.001 0.000 0.284 482 G C 0.451 175.317 174.900 -0.057 0.000 1.172 482 G CA -0.574 44.496 45.100 -0.050 0.000 0.854 482 G HN 0.862 nan 8.290 nan 0.000 0.485 483 G N 1.669 110.415 108.800 -0.090 0.000 2.588 483 G HA2 0.565 4.525 3.960 -0.001 0.000 0.281 483 G HA3 0.565 4.525 3.960 -0.001 0.000 0.281 483 G C -2.423 172.455 174.900 -0.037 0.000 1.236 483 G CA -1.078 43.971 45.100 -0.085 0.000 0.969 483 G HN 0.526 nan 8.290 nan 0.000 0.504 484 P HA 0.129 nan 4.420 nan 0.000 0.268 484 P C -0.859 176.340 177.300 -0.167 0.000 1.204 484 P CA 0.056 63.151 63.100 -0.009 0.000 0.768 484 P CB 0.804 32.669 31.700 0.276 0.000 0.842 485 D N 3.310 123.465 120.400 -0.409 0.000 2.454 485 D HA 0.107 4.747 4.640 -0.001 0.000 0.225 485 D C 0.606 176.687 176.300 -0.365 0.000 1.081 485 D CA -0.365 53.456 54.000 -0.297 0.000 0.864 485 D CB 0.587 41.237 40.800 -0.250 0.000 1.040 485 D HN -0.025 nan 8.370 nan 0.000 0.517 486 L N 3.780 124.902 121.223 -0.167 0.000 2.217 486 L HA -0.060 4.280 4.340 -0.001 0.000 0.211 486 L C 2.351 179.197 176.870 -0.039 0.000 1.107 486 L CA 0.804 55.614 54.840 -0.050 0.000 0.783 486 L CB -0.457 41.628 42.059 0.042 0.000 0.919 486 L HN 0.349 nan 8.230 nan 0.000 0.442 487 V N -0.558 119.321 119.914 -0.059 0.000 2.307 487 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 487 V C 2.430 178.495 176.094 -0.048 0.000 1.045 487 V CA 1.651 63.927 62.300 -0.040 0.000 1.024 487 V CB -0.450 31.348 31.823 -0.041 0.000 0.651 487 V HN 0.400 nan 8.190 nan 0.000 0.449 488 R N -0.168 120.280 120.500 -0.085 0.000 2.276 488 R HA 0.234 4.574 4.340 -0.001 0.000 0.196 488 R C 1.459 177.706 176.300 -0.088 0.000 0.961 488 R CA 0.641 56.694 56.100 -0.079 0.000 1.024 488 R CB 0.132 30.377 30.300 -0.091 0.000 0.940 488 R HN 0.589 nan 8.270 nan 0.000 0.480 489 G N 2.052 110.766 108.800 -0.143 0.000 2.225 489 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 489 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 489 G C -0.074 174.677 174.900 -0.249 0.000 1.060 489 G CA -0.052 44.990 45.100 -0.097 0.000 0.833 489 G HN 0.235 nan 8.290 nan 0.000 0.498 490 I N -0.457 119.770 120.570 -0.572 0.000 2.378 490 I HA 0.721 4.890 4.170 -0.001 0.000 0.291 490 I C 0.042 175.725 176.117 -0.723 0.000 0.992 490 I CA -0.978 60.080 61.300 -0.403 0.000 1.154 490 I CB 1.172 39.044 38.000 -0.214 0.000 1.315 490 I HN 0.001 nan 8.210 nan 0.000 0.448 491 F N 5.071 125.024 119.950 0.006 0.000 2.640 491 F HA 0.588 5.115 4.527 -0.000 0.000 0.324 491 F C -2.309 173.498 175.800 0.011 0.000 1.077 491 F CA -2.479 55.530 58.000 0.014 0.000 0.965 491 F CB 0.807 39.816 39.000 0.015 0.000 1.351 491 F HN 0.181 nan 8.300 nan 0.000 0.487 492 P HA 0.110 nan 4.420 nan 0.000 0.269 492 P C -0.534 176.830 177.300 0.106 0.000 1.217 492 P CA -0.057 63.117 63.100 0.123 0.000 0.783 492 P CB 0.395 32.170 31.700 0.125 0.000 0.898 493 T N -1.212 113.377 114.554 0.059 0.000 2.944 493 T HA 0.833 5.183 4.350 -0.001 0.000 0.284 493 T C -0.584 174.138 174.700 0.037 0.000 1.010 493 T CA -0.800 61.322 62.100 0.037 0.000 1.025 493 T CB 1.589 70.455 68.868 -0.004 0.000 1.079 493 T HN 0.470 nan 8.240 nan 0.000 0.516 494 A N 0.677 123.516 122.820 0.031 0.000 2.594 494 A HA 0.712 5.031 4.320 -0.001 0.000 0.295 494 A C -1.348 176.261 177.584 0.041 0.000 1.071 494 A CA -0.805 51.258 52.037 0.043 0.000 0.685 494 A CB 1.696 20.724 19.000 0.047 0.000 1.285 494 A HN 0.904 nan 8.150 nan 0.000 0.405 495 V N 1.918 121.869 119.914 0.062 0.000 2.588 495 V HA 0.567 4.687 4.120 -0.001 0.000 0.304 495 V C -0.605 175.545 176.094 0.093 0.000 1.042 495 V CA -0.362 61.977 62.300 0.066 0.000 0.877 495 V CB 1.722 33.590 31.823 0.076 0.000 0.996 495 V HN 0.829 nan 8.190 nan 0.000 0.425 496 I N 5.423 126.044 120.570 0.085 0.000 2.493 496 I HA 0.638 4.808 4.170 -0.001 0.000 0.298 496 I C -1.104 175.081 176.117 0.113 0.000 0.998 496 I CA -0.608 60.770 61.300 0.130 0.000 1.137 496 I CB 1.402 39.468 38.000 0.109 0.000 1.310 496 I HN 0.551 nan 8.210 nan 0.000 0.445 497 I N 6.540 127.202 120.570 0.153 0.000 2.499 497 I HA 0.450 4.620 4.170 -0.001 0.000 0.288 497 I C -1.404 174.744 176.117 0.051 0.000 1.048 497 I CA -0.571 60.784 61.300 0.092 0.000 1.062 497 I CB 1.698 39.785 38.000 0.145 0.000 1.238 497 I HN 0.534 nan 8.210 nan 0.000 0.426 498 D N 4.629 124.956 120.400 -0.122 0.000 2.904 498 D HA 0.457 5.097 4.640 -0.001 0.000 0.290 498 D C 0.876 176.652 176.300 -0.872 0.000 1.180 498 D CA -0.465 53.285 54.000 -0.416 0.000 1.065 498 D CB 0.784 41.510 40.800 -0.123 0.000 1.386 498 D HN 0.365 nan 8.370 nan 0.000 0.599 499 A N -0.571 121.685 122.820 -0.939 0.000 2.032 499 A HA -0.156 4.164 4.320 -0.001 0.000 0.221 499 A C 1.185 178.704 177.584 -0.108 0.000 1.165 499 A CA 1.774 53.453 52.037 -0.596 0.000 0.645 499 A CB -0.784 18.092 19.000 -0.207 0.000 0.807 499 A HN 0.514 nan 8.150 nan 0.000 0.453 500 D N -0.864 119.470 120.400 -0.110 0.000 2.340 500 D HA 0.360 5.000 4.640 -0.001 0.000 0.220 500 D C 1.086 177.309 176.300 -0.128 0.000 1.039 500 D CA 1.243 55.214 54.000 -0.048 0.000 0.866 500 D CB 0.111 40.882 40.800 -0.049 0.000 0.913 500 D HN 0.636 nan 8.370 nan 0.000 0.523 501 G N 0.382 109.049 108.800 -0.222 0.000 2.525 501 G HA2 0.127 4.087 3.960 -0.001 0.000 0.685 501 G HA3 0.127 4.087 3.960 -0.001 0.000 0.685 501 G C -0.684 174.051 174.900 -0.277 0.000 1.290 501 G CA -0.517 44.249 45.100 -0.555 0.000 0.915 501 G HN 0.341 nan 8.290 nan 0.000 0.548 502 A N -0.741 121.921 122.820 -0.264 0.000 2.328 502 A HA 0.903 5.222 4.320 -0.001 0.000 0.284 502 A C 0.594 178.139 177.584 -0.065 0.000 1.160 502 A CA 0.406 52.389 52.037 -0.091 0.000 0.818 502 A CB 0.682 19.660 19.000 -0.036 0.000 1.087 502 A HN 2.393 nan 8.150 nan 0.000 0.504 503 V N -0.052 119.849 119.914 -0.021 0.000 2.888 503 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 503 V C -0.922 175.176 176.094 0.007 0.000 1.114 503 V CA -1.208 61.084 62.300 -0.014 0.000 0.940 503 V CB 1.931 33.741 31.823 -0.021 0.000 1.021 503 V HN 0.741 nan 8.190 nan 0.000 0.426 504 D N 2.191 122.594 120.400 0.005 0.000 2.389 504 D HA 0.340 4.980 4.640 -0.001 0.000 0.247 504 D C 0.014 176.317 176.300 0.004 0.000 1.128 504 D CA 0.209 54.214 54.000 0.008 0.000 0.884 504 D CB 2.105 42.907 40.800 0.004 0.000 1.194 504 D HN 0.530 nan 8.370 nan 0.000 0.441 505 V N 5.212 125.130 119.914 0.007 0.000 2.530 505 V HA 0.144 4.263 4.120 -0.001 0.000 0.282 505 V C -1.616 174.474 176.094 -0.007 0.000 1.048 505 V CA -1.220 61.079 62.300 -0.002 0.000 0.997 505 V CB 0.917 32.739 31.823 -0.001 0.000 0.987 505 V HN 0.459 nan 8.190 nan 0.000 0.477 506 P HA 0.058 nan 4.420 nan 0.000 0.268 506 P C 0.678 177.963 177.300 -0.026 0.000 1.205 506 P CA -0.056 63.033 63.100 -0.017 0.000 0.771 506 P CB 1.003 32.689 31.700 -0.023 0.000 0.858 507 E N 2.302 122.494 120.200 -0.012 0.000 2.130 507 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 507 E C 1.745 178.288 176.600 -0.094 0.000 0.998 507 E CA 1.911 58.301 56.400 -0.016 0.000 0.806 507 E CB -0.094 29.631 29.700 0.042 0.000 0.738 507 E HN 0.550 nan 8.360 nan 0.000 0.459 508 S N 0.484 116.137 115.700 -0.078 0.000 2.370 508 S HA -0.243 4.226 4.470 -0.001 0.000 0.226 508 S C 2.063 176.576 174.600 -0.145 0.000 1.033 508 S CA 1.405 59.539 58.200 -0.110 0.000 1.011 508 S CB -0.378 62.782 63.200 -0.067 0.000 0.852 508 S HN 0.175 nan 8.310 nan 0.000 0.457 509 R N 1.307 121.740 120.500 -0.111 0.000 2.148 509 R HA 0.276 4.616 4.340 -0.001 0.000 0.223 509 R C 1.997 178.209 176.300 -0.146 0.000 1.088 509 R CA 1.367 57.400 56.100 -0.112 0.000 0.985 509 R CB -0.963 29.290 30.300 -0.079 0.000 0.880 509 R HN 0.642 nan 8.270 nan 0.000 0.451 510 I N 0.007 120.480 120.570 -0.161 0.000 2.353 510 I HA -0.115 4.054 4.170 -0.001 0.000 0.248 510 I C 2.188 178.073 176.117 -0.386 0.000 1.119 510 I CA 1.098 62.293 61.300 -0.174 0.000 1.417 510 I CB -0.320 37.632 38.000 -0.081 0.000 1.078 510 I HN 0.230 nan 8.210 nan 0.000 0.421 511 A N 1.339 123.762 122.820 -0.661 0.000 1.898 511 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 511 A C 2.243 179.457 177.584 -0.617 0.000 1.181 511 A CA 1.814 53.068 52.037 -1.305 0.000 0.620 511 A CB -0.635 17.664 19.000 -1.167 0.000 0.819 511 A HN 0.606 nan 8.150 nan 0.000 0.442 512 E N -0.019 119.976 120.200 -0.342 0.000 2.107 512 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 512 E C 1.917 178.425 176.600 -0.154 0.000 0.982 512 E CA 0.952 57.235 56.400 -0.196 0.000 0.809 512 E CB -0.483 29.137 29.700 -0.134 0.000 0.756 512 E HN 0.558 nan 8.360 nan 0.000 0.459 513 L N 1.031 122.161 121.223 -0.155 0.000 2.046 513 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 513 L C 2.780 179.590 176.870 -0.100 0.000 1.077 513 L CA 1.167 55.941 54.840 -0.109 0.000 0.747 513 L CB -0.492 41.514 42.059 -0.089 0.000 0.896 513 L HN 0.262 nan 8.230 nan 0.000 0.432 514 A N -0.071 122.685 122.820 -0.106 0.000 1.898 514 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 514 A C 2.399 179.971 177.584 -0.020 0.000 1.181 514 A CA 1.695 53.722 52.037 -0.016 0.000 0.620 514 A CB -0.531 18.560 19.000 0.152 0.000 0.819 514 A HN 0.322 nan 8.150 nan 0.000 0.442 515 R N -0.472 120.010 120.500 -0.029 0.000 2.096 515 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 515 R C 2.278 178.547 176.300 -0.052 0.000 1.127 515 R CA 1.340 57.435 56.100 -0.007 0.000 0.968 515 R CB -0.366 29.926 30.300 -0.013 0.000 0.861 515 R HN 0.449 nan 8.270 nan 0.000 0.440 516 A N 0.840 123.617 122.820 -0.072 0.000 1.902 516 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 516 A C 2.107 179.630 177.584 -0.103 0.000 1.181 516 A CA 1.293 53.287 52.037 -0.073 0.000 0.623 516 A CB -0.452 18.507 19.000 -0.069 0.000 0.818 516 A HN 0.344 nan 8.150 nan 0.000 0.443 517 I N -0.379 120.101 120.570 -0.150 0.000 2.179 517 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 517 I C 2.327 178.254 176.117 -0.318 0.000 1.088 517 I CA 1.333 62.484 61.300 -0.248 0.000 1.357 517 I CB -0.303 37.492 38.000 -0.343 0.000 1.051 517 I HN 0.314 nan 8.210 nan 0.000 0.409 518 I N 0.579 120.973 120.570 -0.294 0.000 2.163 518 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 518 I C 2.462 178.524 176.117 -0.091 0.000 1.085 518 I CA 1.626 62.812 61.300 -0.190 0.000 1.347 518 I CB -0.403 37.568 38.000 -0.049 0.000 1.044 518 I HN 0.250 nan 8.210 nan 0.000 0.408 519 E N 0.419 120.578 120.200 -0.067 0.000 2.085 519 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 519 E C 2.315 178.887 176.600 -0.046 0.000 0.994 519 E CA 1.689 58.065 56.400 -0.041 0.000 0.801 519 E CB -0.063 29.618 29.700 -0.031 0.000 0.743 519 E HN 0.380 nan 8.360 nan 0.000 0.453 520 S N 0.585 116.250 115.700 -0.058 0.000 2.359 520 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 520 S C 1.830 176.410 174.600 -0.032 0.000 1.035 520 S CA 0.858 59.036 58.200 -0.036 0.000 1.018 520 S CB -0.138 63.037 63.200 -0.042 0.000 0.876 520 S HN 0.173 nan 8.310 nan 0.000 0.448 521 R N 1.238 121.705 120.500 -0.056 0.000 2.081 521 R HA 0.017 4.356 4.340 -0.001 0.000 0.235 521 R C 2.694 179.006 176.300 0.019 0.000 1.131 521 R CA 1.193 57.286 56.100 -0.012 0.000 0.960 521 R CB -1.419 28.876 30.300 -0.009 0.000 0.856 521 R HN 0.436 nan 8.270 nan 0.000 0.436 522 S N -0.092 115.616 115.700 0.014 0.000 2.356 522 S HA -0.102 4.368 4.470 -0.001 0.000 0.223 522 S C 2.040 176.649 174.600 0.014 0.000 1.032 522 S CA 1.575 59.828 58.200 0.088 0.000 1.005 522 S CB -0.434 62.805 63.200 0.065 0.000 0.867 522 S HN 0.523 nan 8.310 nan 0.000 0.449 523 G N 0.738 109.457 108.800 -0.136 0.000 2.421 523 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.216 523 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.216 523 G C 1.705 176.261 174.900 -0.574 0.000 1.171 523 G CA 0.963 45.793 45.100 -0.450 0.000 0.775 523 G HN 0.691 nan 8.290 nan 0.000 0.543 524 A N 1.071 123.797 122.820 -0.158 0.000 1.908 524 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 524 A C 2.032 179.633 177.584 0.027 0.000 1.181 524 A CA 2.331 54.401 52.037 0.055 0.000 0.627 524 A CB -0.702 18.359 19.000 0.102 0.000 0.818 524 A HN 0.446 nan 8.150 nan 0.000 0.445 525 D N -1.220 119.191 120.400 0.018 0.000 2.123 525 D HA -0.132 4.508 4.640 -0.001 0.000 0.196 525 D C 1.883 178.185 176.300 0.003 0.000 0.992 525 D CA 2.054 56.097 54.000 0.072 0.000 0.833 525 D CB -0.148 40.757 40.800 0.174 0.000 0.954 525 D HN 0.357 nan 8.370 nan 0.000 0.455 526 T N -0.589 113.856 114.554 -0.182 0.000 2.788 526 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 526 T C 1.448 176.093 174.700 -0.091 0.000 1.044 526 T CA 0.856 62.784 62.100 -0.286 0.000 1.139 526 T CB -0.386 68.167 68.868 -0.524 0.000 0.867 526 T HN 0.140 nan 8.240 nan 0.000 0.454 527 F N 1.673 121.607 119.950 -0.028 0.000 2.186 527 F HA 0.219 4.745 4.527 -0.000 0.000 0.299 527 F C 2.068 177.866 175.800 -0.005 0.000 1.090 527 F CA -0.373 57.617 58.000 -0.017 0.000 1.307 527 F CB -1.359 37.636 39.000 -0.008 0.000 1.019 527 F HN 0.132 nan 8.300 nan 0.000 0.489 528 G N -0.817 108.104 108.800 0.202 0.000 2.611 528 G HA2 0.432 4.391 3.960 -0.001 0.000 0.273 528 G HA3 0.432 4.391 3.960 -0.001 0.000 0.273 528 G C -0.565 174.386 174.900 0.085 0.000 1.305 528 G CA 0.337 45.514 45.100 0.127 0.000 1.010 528 G HN 0.379 nan 8.290 nan 0.000 0.509 529 S N -1.812 113.928 115.700 0.067 0.000 2.595 529 S HA 0.305 4.775 4.470 -0.001 0.000 0.270 529 S C -1.654 172.973 174.600 0.046 0.000 1.145 529 S CA -0.765 57.458 58.200 0.038 0.000 0.825 529 S CB 1.909 65.115 63.200 0.011 0.000 1.107 529 S HN 0.516 nan 8.310 nan 0.000 0.461 530 D N 1.133 121.556 120.400 0.038 0.000 2.508 530 D HA 0.422 5.062 4.640 -0.001 0.000 0.224 530 D C 1.370 177.700 176.300 0.051 0.000 1.171 530 D CA 1.205 55.253 54.000 0.079 0.000 1.006 530 D CB -0.536 40.373 40.800 0.182 0.000 1.073 530 D HN 1.396 nan 8.370 nan 0.000 0.513 531 G N 2.481 111.306 108.800 0.042 0.000 2.356 531 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.296 531 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.296 531 G C 1.083 175.992 174.900 0.016 0.000 1.022 531 G CA 0.554 45.672 45.100 0.030 0.000 0.961 531 G HN 1.281 nan 8.290 nan 0.000 0.510 532 G N -1.152 107.651 108.800 0.005 0.000 2.561 532 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.203 532 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.203 532 G C 0.267 175.141 174.900 -0.043 0.000 1.101 532 G CA 0.772 45.866 45.100 -0.011 0.000 0.711 532 G HN 1.456 nan 8.290 nan 0.000 0.511 533 E N 1.830 121.980 120.200 -0.082 0.000 2.301 533 E HA 0.634 4.983 4.350 -0.001 0.000 0.275 533 E C -0.179 176.230 176.600 -0.318 0.000 1.030 533 E CA -0.357 55.918 56.400 -0.207 0.000 0.852 533 E CB 0.585 30.120 29.700 -0.276 0.000 1.060 533 E HN 0.305 nan 8.360 nan 0.000 0.401 534 K N 3.577 123.780 120.400 -0.328 0.000 2.339 534 K HA 0.222 4.542 4.320 -0.001 0.000 0.264 534 K C -0.335 175.973 176.600 -0.487 0.000 0.986 534 K CA -0.460 55.657 56.287 -0.284 0.000 0.866 534 K CB 0.950 33.418 32.500 -0.054 0.000 1.103 534 K HN 0.668 nan 8.250 nan 0.000 0.441 535 H N 0.240 119.140 119.070 -0.283 0.000 2.547 535 H HA 0.067 4.623 4.556 -0.001 0.000 0.272 535 H C -0.190 174.588 175.328 -0.918 0.000 0.971 535 H CA 0.619 56.322 56.048 -0.576 0.000 1.245 535 H CB 0.372 29.742 29.762 -0.654 0.000 1.440 535 H HN 0.524 nan 8.280 nan 0.000 0.540 536 H N -1.176 117.775 119.070 -0.197 0.000 2.946 536 H HA 0.435 4.991 4.556 -0.001 0.000 0.365 536 H C -0.762 174.335 175.328 -0.385 0.000 1.197 536 H CA -0.961 54.948 56.048 -0.231 0.000 1.131 536 H CB 1.502 31.266 29.762 0.003 0.000 1.849 536 H HN 0.129 nan 8.280 nan 0.000 0.555 537 H N 0.001 119.147 119.070 0.126 0.000 2.851 537 H HA 0.206 4.762 4.556 -0.001 0.000 0.372 537 H C -0.600 174.722 175.328 -0.011 0.000 1.158 537 H CA -0.834 55.157 56.048 -0.095 0.000 1.159 537 H CB 1.361 30.899 29.762 -0.373 0.000 1.757 537 H HN 0.696 nan 8.280 nan 0.000 0.546 538 H N 2.204 121.248 119.070 -0.043 0.000 2.970 538 H HA 0.097 4.653 4.556 -0.000 0.000 0.226 538 H C 0.811 176.118 175.328 -0.036 0.000 1.909 538 H CA -0.138 55.898 56.048 -0.021 0.000 1.388 538 H CB -0.907 28.843 29.762 -0.021 0.000 1.773 538 H HN 0.414 nan 8.280 nan 0.000 0.559 539 H N 0.000 119.182 119.070 0.186 0.000 2.539 539 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 539 H CA 0.000 56.116 56.048 0.113 0.000 1.023 539 H CB 0.000 29.819 29.762 0.095 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496