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 3hfa_1_R 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 RS 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 0.000 174.729 174.700 0.049 0.000 1.109 301 T CA 0.000 62.120 62.100 0.034 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.930 117.514 114.554 0.048 0.000 2.916 302 T HA 0.726 5.076 4.350 -0.000 0.000 0.298 302 T C -0.771 173.964 174.700 0.057 0.000 1.031 302 T CA -0.574 61.563 62.100 0.062 0.000 0.993 302 T CB 1.002 69.915 68.868 0.076 0.000 1.045 302 T HN 0.489 nan 8.240 nan 0.000 0.454 303 I N 3.042 123.651 120.570 0.065 0.000 2.466 303 I HA 0.601 4.771 4.170 -0.000 0.000 0.289 303 I C -0.261 175.905 176.117 0.081 0.000 1.026 303 I CA -1.244 60.096 61.300 0.067 0.000 1.078 303 I CB 1.968 40.008 38.000 0.065 0.000 1.249 303 I HN 0.438 nan 8.210 nan 0.000 0.429 304 V N 2.835 122.800 119.914 0.084 0.000 2.815 304 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 304 V C -0.430 175.730 176.094 0.110 0.000 1.064 304 V CA -0.472 61.887 62.300 0.097 0.000 0.952 304 V CB 1.739 33.615 31.823 0.088 0.000 1.020 304 V HN 0.834 nan 8.190 nan 0.000 0.439 305 A N 4.228 127.126 122.820 0.129 0.000 2.486 305 A HA 0.960 5.280 4.320 -0.000 0.000 0.300 305 A C -1.155 176.530 177.584 0.167 0.000 1.048 305 A CA -0.564 51.559 52.037 0.143 0.000 0.696 305 A CB 1.681 20.764 19.000 0.138 0.000 1.278 305 A HN 2.215 nan 8.150 nan 0.000 0.405 306 L N -1.230 120.110 121.223 0.195 0.000 2.466 306 L HA 0.738 5.078 4.340 -0.000 0.000 0.258 306 L C -0.760 176.279 176.870 0.282 0.000 0.973 306 L CA -0.860 54.123 54.840 0.239 0.000 0.826 306 L CB 1.451 43.688 42.059 0.296 0.000 1.372 306 L HN 0.512 nan 8.230 nan 0.000 0.409 307 K N 1.654 122.220 120.400 0.278 0.000 2.205 307 K HA 0.587 4.907 4.320 -0.000 0.000 0.279 307 K C -1.324 175.485 176.600 0.347 0.000 1.027 307 K CA -0.411 56.008 56.287 0.220 0.000 0.932 307 K CB 1.075 33.655 32.500 0.133 0.000 1.032 307 K HN 0.741 nan 8.250 nan 0.000 0.466 308 Y N -0.320 120.081 120.300 0.169 0.000 2.633 308 Y HA 0.537 5.087 4.550 -0.000 0.000 0.339 308 Y C -2.871 173.081 175.900 0.086 0.000 1.045 308 Y CA -3.722 54.442 58.100 0.107 0.000 1.098 308 Y CB 0.348 38.855 38.460 0.078 0.000 1.296 308 Y HN 0.380 nan 8.280 nan 0.000 0.494 309 P HA 0.203 nan 4.420 nan 0.000 0.264 309 P C 0.625 177.933 177.300 0.013 0.000 1.229 309 P CA 1.981 65.121 63.100 0.066 0.000 0.780 309 P CB 0.461 32.230 31.700 0.116 0.000 0.808 310 G N 2.183 110.928 108.800 -0.092 0.000 2.195 310 G HA2 0.010 3.970 3.960 -0.000 0.000 0.224 310 G HA3 0.010 3.970 3.960 -0.000 0.000 0.224 310 G C 0.330 175.153 174.900 -0.128 0.000 0.990 310 G CA -0.267 44.819 45.100 -0.022 0.000 0.639 310 G HN 0.926 nan 8.290 nan 0.000 0.514 311 G N -2.111 106.295 108.800 -0.657 0.000 2.494 311 G HA2 0.686 4.646 3.960 -0.000 0.000 0.308 311 G HA3 0.686 4.646 3.960 -0.000 0.000 0.308 311 G C -1.523 172.993 174.900 -0.640 0.000 1.263 311 G CA 0.428 45.194 45.100 -0.556 0.000 0.840 311 G HN 1.568 nan 8.290 nan 0.000 0.479 312 V N -1.073 118.755 119.914 -0.142 0.000 3.049 312 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 312 V C -1.276 175.013 176.094 0.325 0.000 1.148 312 V CA -0.628 61.744 62.300 0.120 0.000 0.990 312 V CB 1.878 33.763 31.823 0.103 0.000 1.039 312 V HN 1.436 nan 8.190 nan 0.000 0.430 313 V N 7.208 127.317 119.914 0.324 0.000 2.735 313 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 313 V C -0.674 175.525 176.094 0.175 0.000 1.061 313 V CA -0.530 61.916 62.300 0.243 0.000 0.913 313 V CB 1.850 33.798 31.823 0.208 0.000 1.005 313 V HN 1.047 nan 8.190 nan 0.000 0.428 314 M N 6.231 125.913 119.600 0.137 0.000 2.393 314 M HA 0.885 5.365 4.480 -0.000 0.000 0.299 314 M C -1.079 175.272 176.300 0.083 0.000 1.103 314 M CA -0.369 54.999 55.300 0.113 0.000 0.910 314 M CB 1.876 34.545 32.600 0.115 0.000 1.659 314 M HN 0.915 nan 8.290 nan 0.000 0.445 315 A N 2.888 125.753 122.820 0.075 0.000 2.475 315 A HA 0.964 5.284 4.320 -0.000 0.000 0.301 315 A C -0.860 176.754 177.584 0.050 0.000 1.059 315 A CA -0.461 51.611 52.037 0.058 0.000 0.710 315 A CB 1.881 20.919 19.000 0.064 0.000 1.288 315 A HN 0.976 nan 8.150 nan 0.000 0.408 316 G N 0.764 109.583 108.800 0.033 0.000 2.612 316 G HA2 0.583 4.543 3.960 -0.000 0.000 0.298 316 G HA3 0.583 4.543 3.960 -0.000 0.000 0.298 316 G C -0.942 173.973 174.900 0.025 0.000 1.336 316 G CA -0.277 44.838 45.100 0.024 0.000 0.953 316 G HN 0.884 nan 8.290 nan 0.000 0.482 317 D N -0.469 119.946 120.400 0.025 0.000 2.414 317 D HA 0.236 4.876 4.640 -0.000 0.000 0.259 317 D C 0.168 176.470 176.300 0.004 0.000 1.269 317 D CA -0.511 53.500 54.000 0.019 0.000 1.028 317 D CB 1.250 42.059 40.800 0.014 0.000 1.093 317 D HN 0.243 nan 8.370 nan 0.000 0.545 318 R N -0.937 119.560 120.500 -0.004 0.000 2.509 318 R HA 0.156 4.496 4.340 -0.000 0.000 0.297 318 R C 0.532 176.824 176.300 -0.013 0.000 0.951 318 R CA -0.418 55.677 56.100 -0.010 0.000 1.103 318 R CB 0.064 30.355 30.300 -0.013 0.000 1.283 318 R HN 0.482 nan 8.270 nan 0.000 0.534 319 R N 1.736 122.228 120.500 -0.013 0.000 2.404 319 R HA 0.305 4.645 4.340 -0.000 0.000 0.291 319 R C -0.537 175.760 176.300 -0.006 0.000 1.025 319 R CA 0.002 56.093 56.100 -0.015 0.000 0.991 319 R CB 0.940 31.228 30.300 -0.021 0.000 1.053 319 R HN 0.052 nan 8.270 nan 0.000 0.479 320 S N 1.341 117.037 115.700 -0.006 0.000 2.548 320 S HA 0.575 5.045 4.470 -0.000 0.000 0.286 320 S C -0.803 173.794 174.600 -0.005 0.000 1.098 320 S CA -0.735 57.464 58.200 -0.002 0.000 0.930 320 S CB 2.000 65.201 63.200 0.001 0.000 1.070 320 S HN 0.715 nan 8.310 nan 0.000 0.480 321 T N -0.836 113.717 114.554 -0.002 0.000 2.907 321 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 321 T C -0.980 173.718 174.700 -0.002 0.000 1.043 321 T CA -0.708 61.390 62.100 -0.004 0.000 1.003 321 T CB 1.757 70.623 68.868 -0.004 0.000 1.084 321 T HN 0.748 nan 8.240 nan 0.000 0.483 322 Q N 1.321 121.119 119.800 -0.004 0.000 2.508 322 Q HA 0.489 4.829 4.340 -0.000 0.000 0.247 322 Q C 0.882 176.881 176.000 -0.003 0.000 1.047 322 Q CA 0.261 56.062 55.803 -0.003 0.000 0.783 322 Q CB -0.046 28.690 28.738 -0.004 0.000 1.172 322 Q HN 1.309 nan 8.270 nan 0.000 0.515 323 G N 3.679 112.478 108.800 -0.001 0.000 2.543 323 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.286 323 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.286 323 G C 0.555 175.454 174.900 -0.002 0.000 1.153 323 G CA 0.351 45.451 45.100 -0.001 0.000 0.968 323 G HN 0.620 nan 8.290 nan 0.000 0.544 324 N N 0.783 119.481 118.700 -0.004 0.000 2.415 324 N HA 0.160 4.900 4.740 -0.000 0.000 0.176 324 N C 1.231 176.736 175.510 -0.009 0.000 1.042 324 N CA 0.500 53.546 53.050 -0.006 0.000 0.902 324 N CB -0.071 38.412 38.487 -0.007 0.000 0.986 324 N HN 0.559 nan 8.380 nan 0.000 0.447 325 M N 1.053 120.648 119.600 -0.008 0.000 2.200 325 M HA 0.189 4.669 4.480 -0.000 0.000 0.355 325 M C 0.072 176.366 176.300 -0.011 0.000 1.283 325 M CA 0.023 55.317 55.300 -0.010 0.000 1.124 325 M CB 1.183 33.778 32.600 -0.008 0.000 1.625 325 M HN -0.161 nan 8.290 nan 0.000 0.463 326 I N 2.615 123.177 120.570 -0.014 0.000 2.436 326 I HA -0.025 4.145 4.170 -0.000 0.000 0.289 326 I C 1.080 177.190 176.117 -0.013 0.000 1.083 326 I CA 0.175 61.466 61.300 -0.016 0.000 1.372 326 I CB 0.807 38.794 38.000 -0.021 0.000 1.408 326 I HN 0.840 nan 8.210 nan 0.000 0.516 327 S N 3.516 119.210 115.700 -0.010 0.000 2.523 327 S HA 0.374 4.844 4.470 -0.000 0.000 0.217 327 S C 0.526 175.122 174.600 -0.007 0.000 0.996 327 S CA -0.069 58.127 58.200 -0.008 0.000 0.921 327 S CB 0.678 63.875 63.200 -0.005 0.000 0.829 327 S HN 0.737 nan 8.310 nan 0.000 0.495 328 G N 0.344 109.138 108.800 -0.009 0.000 2.732 328 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 328 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 328 G C -0.440 174.451 174.900 -0.014 0.000 1.448 328 G CA -0.963 44.132 45.100 -0.008 0.000 0.911 328 G HN 0.108 nan 8.290 nan 0.000 0.528 329 R N -0.174 120.316 120.500 -0.017 0.000 2.509 329 R HA 0.196 4.536 4.340 -0.000 0.000 0.297 329 R C -0.025 176.260 176.300 -0.025 0.000 0.951 329 R CA 0.487 56.570 56.100 -0.028 0.000 1.103 329 R CB 0.998 31.276 30.300 -0.037 0.000 1.283 329 R HN 0.566 nan 8.270 nan 0.000 0.534 330 D N -0.758 119.636 120.400 -0.011 0.000 2.636 330 D HA 0.063 4.703 4.640 -0.000 0.000 0.270 330 D C -0.085 176.219 176.300 0.007 0.000 1.430 330 D CA -0.334 53.665 54.000 -0.002 0.000 0.796 330 D CB 0.282 41.084 40.800 0.004 0.000 1.117 330 D HN -0.248 nan 8.370 nan 0.000 0.480 331 V N 1.125 121.042 119.914 0.004 0.000 2.673 331 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 331 V C 0.790 176.879 176.094 -0.008 0.000 1.046 331 V CA 0.051 62.358 62.300 0.010 0.000 1.126 331 V CB 0.382 32.211 31.823 0.010 0.000 0.934 331 V HN 0.169 nan 8.190 nan 0.000 0.487 332 R N 4.066 124.558 120.500 -0.013 0.000 2.255 332 R HA 0.412 4.752 4.340 -0.000 0.000 0.326 332 R C 0.228 176.382 176.300 -0.243 0.000 0.986 332 R CA -0.495 55.543 56.100 -0.105 0.000 0.847 332 R CB 1.332 31.583 30.300 -0.082 0.000 1.111 332 R HN 0.652 nan 8.270 nan 0.000 0.452 333 K N 1.028 121.268 120.400 -0.266 0.000 2.374 333 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 333 K C -0.227 176.167 176.600 -0.343 0.000 1.040 333 K CA 0.103 56.244 56.287 -0.243 0.000 1.085 333 K CB 1.314 33.770 32.500 -0.072 0.000 0.873 333 K HN 0.185 nan 8.250 nan 0.000 0.539 334 V N 2.206 121.851 119.914 -0.449 0.000 2.378 334 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 334 V C -1.236 174.631 176.094 -0.379 0.000 1.016 334 V CA -0.842 61.288 62.300 -0.282 0.000 0.840 334 V CB 0.501 32.264 31.823 -0.101 0.000 0.994 334 V HN 0.052 nan 8.190 nan 0.000 0.431 335 Y N 3.851 124.198 120.300 0.078 0.000 2.393 335 Y HA 0.579 5.130 4.550 0.000 0.000 0.341 335 Y C 0.351 176.301 175.900 0.083 0.000 0.988 335 Y CA -1.187 56.958 58.100 0.075 0.000 1.078 335 Y CB 1.668 40.176 38.460 0.079 0.000 1.203 335 Y HN 0.465 nan 8.280 nan 0.000 0.453 336 I N 3.127 123.835 120.570 0.230 0.000 2.517 336 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 336 I C 0.856 177.063 176.117 0.150 0.000 1.106 336 I CA 0.366 61.758 61.300 0.154 0.000 1.402 336 I CB 0.869 38.926 38.000 0.096 0.000 1.399 336 I HN 0.840 nan 8.210 nan 0.000 0.535 337 T N 0.171 114.811 114.554 0.144 0.000 3.015 337 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 337 T C 0.128 174.837 174.700 0.016 0.000 1.057 337 T CA -0.064 62.097 62.100 0.102 0.000 1.066 337 T CB 0.063 69.048 68.868 0.194 0.000 0.959 337 T HN 0.728 nan 8.240 nan 0.000 0.488 338 D N -0.372 120.052 120.400 0.041 0.000 2.851 338 D HA 0.180 4.820 4.640 -0.000 0.000 0.339 338 D C -0.384 175.926 176.300 0.017 0.000 1.347 338 D CA -0.566 53.447 54.000 0.022 0.000 0.888 338 D CB 0.116 40.923 40.800 0.012 0.000 1.431 338 D HN -0.243 nan 8.370 nan 0.000 0.509 339 D N -1.328 119.068 120.400 -0.007 0.000 2.221 339 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 339 D C 0.247 176.311 176.300 -0.393 0.000 0.982 339 D CA 1.422 55.308 54.000 -0.190 0.000 0.857 339 D CB -0.010 40.672 40.800 -0.197 0.000 0.934 339 D HN 0.354 nan 8.370 nan 0.000 0.475 340 Y N -1.001 119.348 120.300 0.083 0.000 2.738 340 Y HA 0.178 4.728 4.550 -0.000 0.000 0.249 340 Y C 0.272 176.272 175.900 0.166 0.000 1.157 340 Y CA -0.411 57.761 58.100 0.119 0.000 1.189 340 Y CB 0.742 39.286 38.460 0.139 0.000 1.262 340 Y HN -0.205 nan 8.280 nan 0.000 0.554 341 T N -1.699 113.002 114.554 0.245 0.000 2.900 341 T HA 0.921 5.271 4.350 -0.000 0.000 0.303 341 T C -0.796 174.029 174.700 0.208 0.000 1.142 341 T CA -0.780 61.480 62.100 0.267 0.000 1.007 341 T CB 2.224 71.271 68.868 0.298 0.000 1.156 341 T HN 0.086 nan 8.240 nan 0.000 0.490 342 A N 1.314 124.267 122.820 0.222 0.000 2.475 342 A HA 0.847 5.167 4.320 -0.000 0.000 0.301 342 A C -0.399 177.308 177.584 0.204 0.000 1.059 342 A CA -0.905 51.249 52.037 0.196 0.000 0.710 342 A CB 1.856 20.948 19.000 0.154 0.000 1.288 342 A HN 0.925 nan 8.150 nan 0.000 0.408 343 T N 0.864 115.539 114.554 0.202 0.000 2.848 343 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 343 T C 0.055 174.842 174.700 0.144 0.000 0.995 343 T CA -0.089 62.110 62.100 0.164 0.000 0.970 343 T CB 1.703 70.662 68.868 0.152 0.000 0.976 343 T HN 1.182 nan 8.240 nan 0.000 0.441 344 G N 2.258 111.123 108.800 0.108 0.000 2.470 344 G HA2 0.736 4.696 3.960 -0.000 0.000 0.320 344 G HA3 0.736 4.696 3.960 -0.000 0.000 0.320 344 G C -0.956 174.000 174.900 0.094 0.000 1.245 344 G CA -0.631 44.516 45.100 0.077 0.000 0.935 344 G HN 0.736 nan 8.290 nan 0.000 0.476 345 I N 1.434 122.062 120.570 0.097 0.000 2.499 345 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 345 I C 0.197 176.368 176.117 0.091 0.000 1.048 345 I CA -0.919 60.452 61.300 0.119 0.000 1.062 345 I CB 2.280 40.386 38.000 0.176 0.000 1.238 345 I HN 0.566 nan 8.210 nan 0.000 0.426 346 A N 4.401 127.274 122.820 0.088 0.000 2.324 346 A HA 0.998 5.318 4.320 -0.000 0.000 0.330 346 A C 0.227 177.848 177.584 0.061 0.000 1.165 346 A CA 0.139 52.216 52.037 0.067 0.000 0.813 346 A CB 1.292 20.331 19.000 0.064 0.000 1.197 346 A HN 1.142 nan 8.150 nan 0.000 0.484 347 G N -0.186 108.638 108.800 0.039 0.000 2.306 347 G HA2 0.211 4.171 3.960 -0.000 0.000 0.262 347 G HA3 0.211 4.171 3.960 -0.000 0.000 0.262 347 G C -0.175 174.726 174.900 0.001 0.000 1.263 347 G CA -0.307 44.807 45.100 0.024 0.000 1.088 347 G HN 1.283 nan 8.290 nan 0.000 0.489 348 T N 1.819 116.361 114.554 -0.020 0.000 2.750 348 T HA 0.378 4.728 4.350 -0.000 0.000 0.277 348 T C 1.879 176.546 174.700 -0.055 0.000 0.996 348 T CA 1.269 63.344 62.100 -0.041 0.000 1.195 348 T CB 0.927 69.757 68.868 -0.063 0.000 0.963 348 T HN 1.742 nan 8.240 nan 0.000 0.516 349 A N 4.464 127.264 122.820 -0.032 0.000 1.873 349 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 349 A C 2.608 180.165 177.584 -0.046 0.000 1.193 349 A CA 1.908 53.933 52.037 -0.021 0.000 0.629 349 A CB -1.177 17.819 19.000 -0.006 0.000 0.826 349 A HN 0.969 nan 8.150 nan 0.000 0.447 350 A N -0.822 121.961 122.820 -0.063 0.000 1.908 350 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 350 A C 2.248 179.742 177.584 -0.150 0.000 1.181 350 A CA 2.024 54.012 52.037 -0.083 0.000 0.627 350 A CB -0.952 18.004 19.000 -0.073 0.000 0.818 350 A HN 0.471 nan 8.150 nan 0.000 0.445 351 V N -0.379 119.405 119.914 -0.217 0.000 2.379 351 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 351 V C 3.026 178.787 176.094 -0.556 0.000 1.044 351 V CA 1.701 63.736 62.300 -0.442 0.000 1.036 351 V CB -1.223 30.316 31.823 -0.473 0.000 0.664 351 V HN 0.622 nan 8.190 nan 0.000 0.453 352 A N 0.108 122.767 122.820 -0.268 0.000 1.883 352 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 352 A C 2.399 179.990 177.584 0.012 0.000 1.186 352 A CA 2.257 54.248 52.037 -0.077 0.000 0.624 352 A CB -0.762 18.257 19.000 0.032 0.000 0.822 352 A HN 0.330 nan 8.150 nan 0.000 0.444 353 V N 0.014 119.922 119.914 -0.010 0.000 2.343 353 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 353 V C 2.420 178.482 176.094 -0.053 0.000 1.051 353 V CA 2.263 64.554 62.300 -0.016 0.000 1.036 353 V CB -0.923 30.888 31.823 -0.021 0.000 0.654 353 V HN 0.623 nan 8.190 nan 0.000 0.451 354 E N -0.391 119.759 120.200 -0.083 0.000 2.049 354 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 354 E C 2.205 178.857 176.600 0.087 0.000 1.007 354 E CA 1.686 58.057 56.400 -0.049 0.000 0.809 354 E CB -0.230 29.400 29.700 -0.117 0.000 0.749 354 E HN 0.498 nan 8.360 nan 0.000 0.450 355 F N 0.761 120.694 119.950 -0.030 0.000 2.043 355 F HA -0.241 4.285 4.527 -0.000 0.000 0.297 355 F C 2.529 178.328 175.800 -0.002 0.000 1.121 355 F CA 1.189 59.165 58.000 -0.040 0.000 1.199 355 F CB -1.419 37.535 39.000 -0.077 0.000 0.968 355 F HN 0.020 nan 8.300 nan 0.000 0.478 356 A N -0.448 122.499 122.820 0.211 0.000 1.883 356 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 356 A C 2.414 180.019 177.584 0.036 0.000 1.186 356 A CA 1.955 54.068 52.037 0.128 0.000 0.624 356 A CB -0.816 18.210 19.000 0.043 0.000 0.822 356 A HN 0.327 nan 8.150 nan 0.000 0.444 357 R N -1.248 119.225 120.500 -0.045 0.000 2.062 357 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 357 R C 2.097 178.401 176.300 0.006 0.000 1.136 357 R CA 1.556 57.617 56.100 -0.065 0.000 0.948 357 R CB -0.394 29.853 30.300 -0.087 0.000 0.845 357 R HN 0.442 nan 8.270 nan 0.000 0.430 358 L N -0.029 121.226 121.223 0.054 0.000 2.093 358 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 358 L C 1.926 178.851 176.870 0.091 0.000 1.085 358 L CA 1.667 56.544 54.840 0.061 0.000 0.755 358 L CB -0.766 41.345 42.059 0.086 0.000 0.904 358 L HN 0.215 nan 8.230 nan 0.000 0.435 359 Y N 0.229 120.518 120.300 -0.018 0.000 2.145 359 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 359 Y C 2.401 178.285 175.900 -0.027 0.000 1.145 359 Y CA 1.590 59.663 58.100 -0.046 0.000 1.148 359 Y CB -0.717 37.699 38.460 -0.073 0.000 0.981 359 Y HN 0.227 nan 8.280 nan 0.000 0.507 360 A N -0.755 122.038 122.820 -0.045 0.000 1.933 360 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 360 A C 2.389 179.916 177.584 -0.096 0.000 1.175 360 A CA 1.938 53.903 52.037 -0.120 0.000 0.628 360 A CB -1.308 17.674 19.000 -0.030 0.000 0.814 360 A HN 0.328 nan 8.150 nan 0.000 0.444 361 V N -0.012 119.873 119.914 -0.048 0.000 2.343 361 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 361 V C 2.538 178.627 176.094 -0.008 0.000 1.051 361 V CA 2.379 64.665 62.300 -0.022 0.000 1.036 361 V CB -0.671 31.137 31.823 -0.025 0.000 0.654 361 V HN 0.805 nan 8.190 nan 0.000 0.451 362 E N -0.337 119.838 120.200 -0.043 0.000 2.077 362 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 362 E C 2.162 178.764 176.600 0.003 0.000 0.989 362 E CA 1.159 57.552 56.400 -0.011 0.000 0.800 362 E CB -0.056 29.632 29.700 -0.020 0.000 0.746 362 E HN 0.361 nan 8.360 nan 0.000 0.452 363 L N 1.391 122.520 121.223 -0.157 0.000 2.017 363 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 363 L C 2.334 179.205 176.870 0.003 0.000 1.073 363 L CA 1.946 56.693 54.840 -0.156 0.000 0.745 363 L CB -0.797 41.070 42.059 -0.321 0.000 0.894 363 L HN 0.241 nan 8.230 nan 0.000 0.432 364 E N -1.921 118.284 120.200 0.009 0.000 2.208 364 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 364 E C 2.153 178.802 176.600 0.081 0.000 0.988 364 E CA 0.629 57.055 56.400 0.042 0.000 0.828 364 E CB 0.050 29.764 29.700 0.023 0.000 0.763 364 E HN 0.568 nan 8.360 nan 0.000 0.478 365 H N -0.729 118.349 119.070 0.012 0.000 2.321 365 H HA -0.206 4.350 4.556 0.000 0.000 0.300 365 H C 1.783 177.131 175.328 0.032 0.000 1.087 365 H CA 2.265 58.323 56.048 0.016 0.000 1.319 365 H CB -0.370 29.403 29.762 0.018 0.000 1.379 365 H HN 0.275 nan 8.280 nan 0.000 0.501 366 Y N 1.071 121.371 120.300 -0.001 0.000 2.181 366 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 366 Y C 2.707 178.562 175.900 -0.074 0.000 1.146 366 Y CA 2.113 60.181 58.100 -0.054 0.000 1.164 366 Y CB -0.203 38.248 38.460 -0.015 0.000 0.982 366 Y HN 0.437 nan 8.280 nan 0.000 0.515 367 E N 0.162 120.432 120.200 0.116 0.000 2.077 367 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 367 E C 2.039 178.600 176.600 -0.065 0.000 0.989 367 E CA 1.568 58.001 56.400 0.055 0.000 0.800 367 E CB -0.081 29.666 29.700 0.078 0.000 0.746 367 E HN 0.479 nan 8.360 nan 0.000 0.452 368 K N 0.093 120.439 120.400 -0.089 0.000 2.097 368 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 368 K C 2.288 178.780 176.600 -0.180 0.000 1.050 368 K CA 0.952 57.171 56.287 -0.113 0.000 0.938 368 K CB -0.030 32.413 32.500 -0.094 0.000 0.718 368 K HN 0.220 nan 8.250 nan 0.000 0.442 369 L N 0.775 121.825 121.223 -0.288 0.000 2.072 369 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 369 L C 1.824 178.517 176.870 -0.295 0.000 1.079 369 L CA 1.040 55.690 54.840 -0.316 0.000 0.752 369 L CB -0.039 41.767 42.059 -0.422 0.000 0.906 369 L HN 0.129 nan 8.230 nan 0.000 0.436 370 E N -0.788 119.179 120.200 -0.388 0.000 2.489 370 E HA 0.125 4.475 4.350 -0.000 0.000 0.204 370 E C 1.509 178.005 176.600 -0.175 0.000 1.006 370 E CA 0.739 56.929 56.400 -0.350 0.000 0.936 370 E CB 0.886 30.191 29.700 -0.659 0.000 1.002 370 E HN 0.417 nan 8.360 nan 0.000 0.488 371 G N 1.079 109.802 108.800 -0.128 0.000 2.205 371 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 371 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 371 G C 0.264 175.163 174.900 -0.002 0.000 0.980 371 G CA 0.583 45.651 45.100 -0.053 0.000 0.632 371 G HN 0.295 nan 8.290 nan 0.000 0.533 372 V N 0.988 120.916 119.914 0.024 0.000 3.007 372 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 372 V C -2.380 173.823 176.094 0.182 0.000 1.120 372 V CA -1.892 60.467 62.300 0.099 0.000 0.980 372 V CB 2.438 34.330 31.823 0.114 0.000 1.033 372 V HN 0.039 nan 8.190 nan 0.000 0.429 373 P HA 0.259 nan 4.420 nan 0.000 0.274 373 P C -0.762 176.612 177.300 0.122 0.000 1.237 373 P CA -0.409 62.785 63.100 0.157 0.000 0.793 373 P CB 0.338 32.091 31.700 0.088 0.000 0.977 374 L N 1.839 123.041 121.223 -0.036 0.000 2.506 374 L HA 0.054 4.394 4.340 -0.000 0.000 0.281 374 L C 1.269 178.056 176.870 -0.138 0.000 1.228 374 L CA 0.745 55.430 54.840 -0.259 0.000 0.850 374 L CB -0.889 40.920 42.059 -0.416 0.000 1.110 374 L HN 0.546 nan 8.230 nan 0.000 0.496 375 T N 0.033 114.516 114.554 -0.119 0.000 2.795 375 T HA -0.016 4.334 4.350 -0.000 0.000 0.314 375 T C 1.205 175.852 174.700 -0.088 0.000 1.069 375 T CA -0.066 61.980 62.100 -0.089 0.000 1.071 375 T CB 0.119 68.976 68.868 -0.018 0.000 0.988 375 T HN 0.399 nan 8.240 nan 0.000 0.543 376 F N 1.674 121.518 119.950 -0.177 0.000 2.134 376 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 376 F C 2.632 178.342 175.800 -0.150 0.000 1.097 376 F CA 1.604 59.519 58.000 -0.142 0.000 1.264 376 F CB -1.080 37.839 39.000 -0.134 0.000 1.001 376 F HN 0.782 nan 8.300 nan 0.000 0.479 377 A N 0.281 123.032 122.820 -0.115 0.000 1.917 377 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 377 A C 2.531 179.915 177.584 -0.334 0.000 1.182 377 A CA 1.957 53.846 52.037 -0.246 0.000 0.633 377 A CB -1.839 17.087 19.000 -0.122 0.000 0.819 377 A HN 0.505 nan 8.150 nan 0.000 0.448 378 G N -0.483 108.163 108.800 -0.257 0.000 2.418 378 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 378 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 378 G C 1.663 176.387 174.900 -0.294 0.000 1.158 378 G CA 1.128 46.066 45.100 -0.269 0.000 0.771 378 G HN 0.609 nan 8.290 nan 0.000 0.545 379 K N -0.047 120.154 120.400 -0.331 0.000 2.057 379 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 379 K C 2.419 178.873 176.600 -0.244 0.000 1.049 379 K CA 0.952 57.081 56.287 -0.263 0.000 0.931 379 K CB -0.248 32.066 32.500 -0.310 0.000 0.714 379 K HN 0.332 nan 8.250 nan 0.000 0.440 380 I N 1.459 121.734 120.570 -0.491 0.000 2.163 380 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 380 I C 2.290 178.193 176.117 -0.358 0.000 1.085 380 I CA 1.108 62.139 61.300 -0.448 0.000 1.347 380 I CB -0.382 37.160 38.000 -0.764 0.000 1.044 380 I HN 0.211 nan 8.210 nan 0.000 0.408 381 N N 0.920 119.382 118.700 -0.395 0.000 2.120 381 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 381 N C 1.947 177.374 175.510 -0.138 0.000 1.024 381 N CA 1.339 54.227 53.050 -0.269 0.000 0.852 381 N CB -0.028 38.335 38.487 -0.206 0.000 1.003 381 N HN 0.099 nan 8.380 nan 0.000 0.424 382 R N 0.090 120.522 120.500 -0.114 0.000 2.081 382 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 382 R C 1.963 178.214 176.300 -0.082 0.000 1.131 382 R CA 0.586 56.661 56.100 -0.041 0.000 0.960 382 R CB -1.157 29.153 30.300 0.018 0.000 0.856 382 R HN 0.297 nan 8.270 nan 0.000 0.436 383 L N 0.966 122.073 121.223 -0.192 0.000 2.046 383 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 383 L C 2.248 178.796 176.870 -0.536 0.000 1.077 383 L CA 2.012 56.465 54.840 -0.646 0.000 0.747 383 L CB -0.903 40.492 42.059 -1.107 0.000 0.896 383 L HN 0.146 nan 8.230 nan 0.000 0.432 384 A N -0.410 122.286 122.820 -0.207 0.000 1.902 384 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 384 A C 2.298 179.865 177.584 -0.028 0.000 1.181 384 A CA 2.150 54.218 52.037 0.052 0.000 0.623 384 A CB -0.872 18.309 19.000 0.302 0.000 0.818 384 A HN 0.499 nan 8.150 nan 0.000 0.443 385 I N -0.988 119.554 120.570 -0.047 0.000 2.226 385 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 385 I C 2.708 178.785 176.117 -0.067 0.000 1.100 385 I CA 1.744 63.028 61.300 -0.028 0.000 1.374 385 I CB -0.201 37.790 38.000 -0.015 0.000 1.057 385 I HN 0.475 nan 8.210 nan 0.000 0.413 386 M N 0.279 119.791 119.600 -0.147 0.000 2.108 386 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 386 M C 2.273 178.429 176.300 -0.240 0.000 1.066 386 M CA 1.825 57.017 55.300 -0.181 0.000 1.107 386 M CB 0.009 32.443 32.600 -0.278 0.000 1.356 386 M HN 0.045 nan 8.290 nan 0.000 0.406 387 V N 0.372 120.041 119.914 -0.408 0.000 2.343 387 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 387 V C 2.410 178.495 176.094 -0.015 0.000 1.051 387 V CA 2.284 64.406 62.300 -0.297 0.000 1.036 387 V CB -0.936 30.707 31.823 -0.300 0.000 0.654 387 V HN 0.562 nan 8.190 nan 0.000 0.451 388 R N 0.718 121.213 120.500 -0.009 0.000 2.096 388 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 388 R C 2.274 178.603 176.300 0.047 0.000 1.127 388 R CA 1.735 57.857 56.100 0.037 0.000 0.968 388 R CB -0.857 29.468 30.300 0.041 0.000 0.861 388 R HN 0.492 nan 8.270 nan 0.000 0.440 389 G N -0.066 108.759 108.800 0.042 0.000 2.479 389 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 389 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 389 G C 1.214 176.164 174.900 0.083 0.000 1.115 389 G CA 1.006 46.140 45.100 0.057 0.000 0.757 389 G HN 0.434 nan 8.290 nan 0.000 0.560 390 N N -0.496 118.280 118.700 0.127 0.000 2.280 390 N HA 0.087 4.827 4.740 -0.000 0.000 0.192 390 N C 1.803 177.369 175.510 0.093 0.000 1.109 390 N CA -0.192 52.940 53.050 0.137 0.000 0.855 390 N CB -0.030 38.614 38.487 0.261 0.000 0.974 390 N HN 0.155 nan 8.380 nan 0.000 0.482 391 L N 0.755 122.024 121.223 0.078 0.000 1.990 391 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 391 L C 2.048 178.943 176.870 0.042 0.000 1.072 391 L CA 2.147 57.022 54.840 0.059 0.000 0.755 391 L CB -1.226 40.862 42.059 0.048 0.000 0.889 391 L HN 0.192 nan 8.230 nan 0.000 0.432 392 A N -0.408 122.433 122.820 0.035 0.000 1.873 392 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 392 A C 2.477 180.073 177.584 0.019 0.000 1.193 392 A CA 2.596 54.647 52.037 0.024 0.000 0.629 392 A CB -1.437 17.576 19.000 0.021 0.000 0.826 392 A HN 0.647 nan 8.150 nan 0.000 0.447 393 A N -0.413 122.419 122.820 0.019 0.000 1.940 393 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 393 A C 2.504 180.094 177.584 0.009 0.000 1.176 393 A CA 2.280 54.322 52.037 0.008 0.000 0.631 393 A CB -1.032 17.968 19.000 -0.001 0.000 0.814 393 A HN 1.183 nan 8.150 nan 0.000 0.446 394 A N -0.788 122.046 122.820 0.023 0.000 1.933 394 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 394 A C 2.182 179.779 177.584 0.020 0.000 1.175 394 A CA 1.761 53.813 52.037 0.026 0.000 0.628 394 A CB -0.499 18.532 19.000 0.051 0.000 0.814 394 A HN 0.524 nan 8.150 nan 0.000 0.444 395 M N -0.496 119.116 119.600 0.020 0.000 2.460 395 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 395 M C 1.379 177.685 176.300 0.010 0.000 1.071 395 M CA 0.791 56.100 55.300 0.015 0.000 1.096 395 M CB 0.026 32.636 32.600 0.015 0.000 1.408 395 M HN 0.375 nan 8.290 nan 0.000 0.463 396 Q N -0.680 119.124 119.800 0.007 0.000 2.320 396 Q HA 0.192 4.532 4.340 -0.000 0.000 0.201 396 Q C 1.220 177.220 176.000 -0.000 0.000 0.910 396 Q CA 0.784 56.588 55.803 0.003 0.000 0.946 396 Q CB 0.900 29.638 28.738 0.000 0.000 1.062 396 Q HN 0.687 nan 8.270 nan 0.000 0.503 397 G N 0.888 109.689 108.800 0.002 0.000 2.179 397 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 397 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 397 G C 0.294 175.190 174.900 -0.007 0.000 0.990 397 G CA -0.346 44.754 45.100 -0.001 0.000 0.646 397 G HN 0.325 nan 8.290 nan 0.000 0.517 398 L N 1.340 122.556 121.223 -0.013 0.000 2.648 398 L HA 0.508 4.848 4.340 -0.000 0.000 0.238 398 L C 0.444 177.295 176.870 -0.031 0.000 1.316 398 L CA -0.468 54.353 54.840 -0.032 0.000 1.241 398 L CB 0.189 42.222 42.059 -0.044 0.000 1.499 398 L HN 0.255 nan 8.230 nan 0.000 0.411 399 L N 1.723 122.939 121.223 -0.011 0.000 2.289 399 L HA 0.797 5.137 4.340 -0.000 0.000 0.285 399 L C -0.162 176.718 176.870 0.016 0.000 1.049 399 L CA 0.064 54.914 54.840 0.016 0.000 0.804 399 L CB 1.337 43.414 42.059 0.030 0.000 1.195 399 L HN 0.266 nan 8.230 nan 0.000 0.428 400 A N 6.054 128.907 122.820 0.056 0.000 2.455 400 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 400 A C -1.635 176.088 177.584 0.232 0.000 1.040 400 A CA -0.542 51.550 52.037 0.092 0.000 0.697 400 A CB 1.192 20.172 19.000 -0.032 0.000 1.265 400 A HN 0.684 nan 8.150 nan 0.000 0.407 401 L N 3.063 124.393 121.223 0.177 0.000 2.356 401 L HA 0.516 4.856 4.340 -0.000 0.000 0.277 401 L C -2.535 174.418 176.870 0.140 0.000 0.996 401 L CA -2.031 52.907 54.840 0.163 0.000 0.822 401 L CB 2.628 44.768 42.059 0.134 0.000 1.256 401 L HN 0.449 nan 8.230 nan 0.000 0.413 402 P HA 0.356 nan 4.420 nan 0.000 0.284 402 P C -1.189 176.197 177.300 0.144 0.000 1.258 402 P CA -0.612 62.489 63.100 0.002 0.000 0.824 402 P CB 1.529 33.023 31.700 -0.344 0.000 1.038 403 L N 2.937 124.248 121.223 0.147 0.000 2.341 403 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 403 L C -1.335 175.657 176.870 0.203 0.000 1.005 403 L CA -0.836 54.134 54.840 0.217 0.000 0.818 403 L CB 1.371 43.525 42.059 0.158 0.000 1.259 403 L HN 0.167 nan 8.230 nan 0.000 0.418 404 L N 5.141 126.543 121.223 0.298 0.000 2.313 404 L HA 0.909 5.249 4.340 -0.000 0.000 0.283 404 L C -0.659 176.377 176.870 0.277 0.000 1.013 404 L CA -0.075 54.929 54.840 0.274 0.000 0.816 404 L CB 1.392 43.657 42.059 0.343 0.000 1.236 404 L HN 0.762 nan 8.230 nan 0.000 0.419 405 A N 3.303 126.277 122.820 0.257 0.000 2.355 405 A HA 0.968 5.288 4.320 -0.000 0.000 0.317 405 A C -0.291 177.462 177.584 0.282 0.000 1.094 405 A CA 0.114 52.294 52.037 0.238 0.000 0.764 405 A CB 1.394 20.505 19.000 0.185 0.000 1.230 405 A HN 0.977 nan 8.150 nan 0.000 0.448 406 G N -0.655 108.280 108.800 0.225 0.000 2.660 406 G HA2 0.522 4.481 3.960 -0.000 0.000 0.290 406 G HA3 0.522 4.481 3.960 -0.000 0.000 0.290 406 G C -2.109 172.804 174.900 0.021 0.000 1.432 406 G CA -0.418 44.808 45.100 0.210 0.000 0.807 406 G HN 0.916 nan 8.290 nan 0.000 0.485 407 Y N 1.035 121.315 120.300 -0.035 0.000 2.326 407 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 407 Y C -0.789 174.969 175.900 -0.238 0.000 0.962 407 Y CA -0.903 57.131 58.100 -0.109 0.000 1.167 407 Y CB 2.009 40.519 38.460 0.084 0.000 1.148 407 Y HN 0.451 nan 8.280 nan 0.000 0.463 408 D N 6.832 126.823 120.400 -0.682 0.000 2.393 408 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 408 D C 1.302 177.321 176.300 -0.468 0.000 1.192 408 D CA -0.120 53.561 54.000 -0.532 0.000 0.882 408 D CB 0.406 40.893 40.800 -0.522 0.000 1.038 408 D HN 0.723 nan 8.370 nan 0.000 0.499 409 I N 1.212 121.584 120.570 -0.331 0.000 2.700 409 I HA -0.159 4.011 4.170 -0.000 0.000 0.261 409 I C 0.625 176.783 176.117 0.068 0.000 1.219 409 I CA 0.898 62.107 61.300 -0.152 0.000 1.463 409 I CB -0.265 37.583 38.000 -0.255 0.000 1.092 409 I HN 0.224 nan 8.210 nan 0.000 0.452 410 H N 1.733 120.714 119.070 -0.149 0.000 2.539 410 H HA 0.487 5.043 4.556 0.000 0.000 0.269 410 H C 1.180 176.442 175.328 -0.110 0.000 0.980 410 H CA -0.458 55.532 56.048 -0.097 0.000 1.152 410 H CB -0.339 29.387 29.762 -0.061 0.000 1.407 410 H HN 0.430 nan 8.280 nan 0.000 0.564 411 A N 0.273 123.058 122.820 -0.059 0.000 2.445 411 A HA 0.191 4.511 4.320 -0.000 0.000 0.242 411 A C 1.428 178.966 177.584 -0.076 0.000 1.075 411 A CA 0.280 52.251 52.037 -0.110 0.000 0.777 411 A CB 0.429 19.289 19.000 -0.233 0.000 1.013 411 A HN 0.350 nan 8.150 nan 0.000 0.493 412 S N 0.285 115.948 115.700 -0.061 0.000 2.345 412 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 412 S C 0.760 175.333 174.600 -0.045 0.000 1.031 412 S CA 1.566 59.741 58.200 -0.043 0.000 0.996 412 S CB -0.200 62.980 63.200 -0.034 0.000 0.882 412 S HN 0.886 nan 8.310 nan 0.000 0.445 413 D N 1.483 121.847 120.400 -0.060 0.000 2.443 413 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 413 D C -2.151 174.106 176.300 -0.072 0.000 1.097 413 D CA -2.603 51.367 54.000 -0.049 0.000 0.865 413 D CB 1.334 42.109 40.800 -0.041 0.000 1.034 413 D HN -0.079 nan 8.370 nan 0.000 0.511 414 P HA -0.146 nan 4.420 nan 0.000 0.219 414 P C 1.283 178.596 177.300 0.021 0.000 1.146 414 P CA 0.785 63.887 63.100 0.004 0.000 0.808 414 P CB 0.341 32.095 31.700 0.091 0.000 0.779 415 Q N -0.385 119.417 119.800 0.003 0.000 2.124 415 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 415 Q C 1.487 177.465 176.000 -0.038 0.000 0.977 415 Q CA 1.806 57.611 55.803 0.004 0.000 0.850 415 Q CB -0.614 28.128 28.738 0.006 0.000 0.901 415 Q HN 0.363 nan 8.270 nan 0.000 0.429 416 S N -1.774 113.881 115.700 -0.075 0.000 2.651 416 S HA 0.502 4.972 4.470 -0.000 0.000 0.246 416 S C 1.070 175.555 174.600 -0.191 0.000 1.039 416 S CA 0.137 58.277 58.200 -0.101 0.000 1.013 416 S CB 0.818 63.978 63.200 -0.066 0.000 0.861 416 S HN 0.223 nan 8.310 nan 0.000 0.485 417 A N 1.221 123.858 122.820 -0.306 0.000 2.206 417 A HA 0.523 4.843 4.320 -0.000 0.000 0.211 417 A C 1.364 178.583 177.584 -0.608 0.000 1.158 417 A CA 0.275 51.969 52.037 -0.572 0.000 0.761 417 A CB -0.869 17.533 19.000 -0.996 0.000 0.801 417 A HN 0.695 nan 8.150 nan 0.000 0.473 418 G N 0.129 108.725 108.800 -0.340 0.000 2.432 418 G HA2 0.425 4.385 3.960 -0.000 0.000 0.239 418 G HA3 0.425 4.385 3.960 -0.000 0.000 0.239 418 G C -0.111 174.653 174.900 -0.227 0.000 1.291 418 G CA -0.330 44.650 45.100 -0.200 0.000 0.863 418 G HN 0.266 nan 8.290 nan 0.000 0.560 419 R N 1.091 121.461 120.500 -0.217 0.000 2.621 419 R HA 0.466 4.806 4.340 -0.000 0.000 0.284 419 R C -0.955 175.353 176.300 0.014 0.000 0.998 419 R CA -0.724 55.258 56.100 -0.197 0.000 0.895 419 R CB 2.181 32.112 30.300 -0.616 0.000 1.195 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.209 122.818 120.570 0.064 0.000 2.466 420 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 420 I C -0.594 175.592 176.117 0.114 0.000 1.026 420 I CA -1.054 60.313 61.300 0.112 0.000 1.078 420 I CB 2.405 40.447 38.000 0.070 0.000 1.249 420 I HN 0.087 nan 8.210 nan 0.000 0.429 421 V N 4.530 124.533 119.914 0.148 0.000 2.531 421 V HA 0.475 4.595 4.120 -0.000 0.000 0.301 421 V C -0.012 176.059 176.094 -0.038 0.000 1.034 421 V CA -0.579 61.737 62.300 0.027 0.000 0.865 421 V CB 1.936 33.760 31.823 0.001 0.000 0.995 421 V HN 0.852 nan 8.190 nan 0.000 0.424 422 S N 3.682 119.276 115.700 -0.176 0.000 2.651 422 S HA 0.895 5.365 4.470 -0.000 0.000 0.291 422 S C -1.012 173.355 174.600 -0.388 0.000 1.141 422 S CA -0.593 57.552 58.200 -0.091 0.000 1.027 422 S CB 1.604 64.796 63.200 -0.013 0.000 1.043 422 S HN 0.371 nan 8.310 nan 0.000 0.530 423 F N 0.429 120.408 119.950 0.047 0.000 2.578 423 F HA 0.472 4.998 4.527 -0.000 0.000 0.311 423 F C -0.153 175.663 175.800 0.027 0.000 1.094 423 F CA -0.870 57.156 58.000 0.044 0.000 0.923 423 F CB 1.884 40.882 39.000 -0.003 0.000 1.230 423 F HN 0.759 nan 8.300 nan 0.000 0.450 424 D N 0.846 121.354 120.400 0.180 0.000 2.440 424 D HA 0.525 5.165 4.640 -0.000 0.000 0.258 424 D C 0.675 177.047 176.300 0.119 0.000 1.092 424 D CA -0.669 53.397 54.000 0.111 0.000 1.016 424 D CB 1.174 42.002 40.800 0.045 0.000 1.141 424 D HN 0.529 nan 8.370 nan 0.000 0.552 425 A N -0.212 122.660 122.820 0.087 0.000 2.121 425 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 425 A C 1.866 179.495 177.584 0.075 0.000 1.154 425 A CA 1.452 53.541 52.037 0.086 0.000 0.679 425 A CB -0.973 18.068 19.000 0.069 0.000 0.795 425 A HN 0.668 nan 8.150 nan 0.000 0.458 426 A N -2.084 120.774 122.820 0.064 0.000 2.308 426 A HA 0.458 4.778 4.320 -0.000 0.000 0.217 426 A C 1.598 179.223 177.584 0.069 0.000 1.216 426 A CA 1.018 53.087 52.037 0.053 0.000 0.864 426 A CB -0.603 18.415 19.000 0.031 0.000 0.902 426 A HN 1.738 nan 8.150 nan 0.000 0.499 427 G N -1.519 107.343 108.800 0.103 0.000 2.176 427 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.232 427 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.232 427 G C 0.719 175.754 174.900 0.224 0.000 0.986 427 G CA 0.092 45.287 45.100 0.158 0.000 0.643 427 G HN 1.396 nan 8.290 nan 0.000 0.522 428 G N 0.416 109.285 108.800 0.114 0.000 2.432 428 G HA2 0.461 4.421 3.960 -0.000 0.000 0.239 428 G HA3 0.461 4.421 3.960 -0.000 0.000 0.239 428 G C 0.494 175.419 174.900 0.041 0.000 1.291 428 G CA 0.396 45.491 45.100 -0.008 0.000 0.863 428 G HN 1.081 nan 8.290 nan 0.000 0.560 429 W N 1.166 122.363 121.300 -0.172 0.000 2.950 429 W HA 0.654 5.313 4.660 -0.000 0.000 0.340 429 W C -1.288 175.035 176.519 -0.326 0.000 1.139 429 W CA -1.557 55.521 57.345 -0.444 0.000 1.188 429 W CB 1.520 30.636 29.460 -0.572 0.000 1.426 429 W HN 0.491 nan 8.180 nan 0.000 0.531 430 N N 1.341 119.977 118.700 -0.107 0.000 2.397 430 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 430 N C -1.627 173.902 175.510 0.032 0.000 1.065 430 N CA -0.508 52.499 53.050 -0.072 0.000 0.884 430 N CB 1.865 40.268 38.487 -0.139 0.000 1.551 430 N HN 0.448 nan 8.380 nan 0.000 0.487 431 I N 1.935 122.592 120.570 0.145 0.000 2.421 431 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 431 I C 0.522 176.654 176.117 0.025 0.000 1.089 431 I CA -0.345 61.025 61.300 0.115 0.000 1.354 431 I CB 0.525 38.632 38.000 0.178 0.000 1.413 431 I HN 0.555 nan 8.210 nan 0.000 0.513 432 E N 6.064 126.261 120.200 -0.005 0.000 2.376 432 E HA -0.002 4.348 4.350 -0.000 0.000 0.266 432 E C 0.161 176.724 176.600 -0.062 0.000 1.009 432 E CA 0.592 56.959 56.400 -0.056 0.000 0.902 432 E CB 0.618 30.274 29.700 -0.073 0.000 0.972 432 E HN 0.526 nan 8.360 nan 0.000 0.439 433 E N 3.174 123.323 120.200 -0.086 0.000 2.526 433 E HA 0.072 4.422 4.350 -0.000 0.000 0.208 433 E C 0.188 176.730 176.600 -0.098 0.000 0.997 433 E CA 0.043 56.400 56.400 -0.071 0.000 0.961 433 E CB 0.516 30.185 29.700 -0.052 0.000 1.030 433 E HN 0.567 nan 8.360 nan 0.000 0.483 434 E N -0.071 120.020 120.200 -0.183 0.000 2.481 434 E HA 0.108 4.458 4.350 -0.000 0.000 0.198 434 E C 0.971 177.352 176.600 -0.365 0.000 1.027 434 E CA 0.318 56.566 56.400 -0.254 0.000 0.900 434 E CB 0.973 30.461 29.700 -0.353 0.000 0.993 434 E HN 0.333 nan 8.360 nan 0.000 0.482 435 G N 1.249 109.878 108.800 -0.285 0.000 2.232 435 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 435 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 435 G C -0.118 174.612 174.900 -0.283 0.000 0.996 435 G CA 0.336 45.292 45.100 -0.241 0.000 0.626 435 G HN 0.308 nan 8.290 nan 0.000 0.509 436 Y N -1.577 118.526 120.300 -0.328 0.000 2.670 436 Y HA 0.873 5.423 4.550 -0.000 0.000 0.334 436 Y C -0.720 175.114 175.900 -0.110 0.000 1.185 436 Y CA -1.146 56.825 58.100 -0.215 0.000 1.053 436 Y CB 1.006 39.282 38.460 -0.306 0.000 1.298 436 Y HN 0.482 nan 8.280 nan 0.000 0.459 437 Q N 1.382 121.292 119.800 0.183 0.000 2.633 437 Q HA 0.878 5.218 4.340 -0.000 0.000 0.289 437 Q C -2.091 173.999 176.000 0.150 0.000 0.940 437 Q CA -0.127 55.745 55.803 0.117 0.000 0.785 437 Q CB 2.514 31.273 28.738 0.035 0.000 1.467 437 Q HN 1.434 nan 8.270 nan 0.000 0.401 438 A N 0.653 123.542 122.820 0.114 0.000 2.594 438 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 438 A C -1.735 175.896 177.584 0.078 0.000 1.071 438 A CA -0.205 51.892 52.037 0.100 0.000 0.685 438 A CB 1.798 20.858 19.000 0.100 0.000 1.285 438 A HN 0.820 nan 8.150 nan 0.000 0.405 439 V N 0.331 120.292 119.914 0.078 0.000 3.007 439 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 439 V C 0.258 176.391 176.094 0.065 0.000 1.120 439 V CA 1.085 63.427 62.300 0.071 0.000 0.980 439 V CB 1.891 33.766 31.823 0.088 0.000 1.033 439 V HN 2.888 nan 8.190 nan 0.000 0.429 440 G N 3.119 111.953 108.800 0.056 0.000 2.462 440 G HA2 0.006 3.966 3.960 -0.000 0.000 0.685 440 G HA3 0.006 3.966 3.960 -0.000 0.000 0.685 440 G C 0.588 175.518 174.900 0.051 0.000 1.295 440 G CA 0.387 45.520 45.100 0.054 0.000 0.941 440 G HN 2.019 nan 8.290 nan 0.000 0.554 441 S N -1.281 114.453 115.700 0.056 0.000 2.440 441 S HA 0.126 4.596 4.470 -0.000 0.000 0.238 441 S C 2.051 176.720 174.600 0.115 0.000 1.010 441 S CA 2.040 60.281 58.200 0.068 0.000 0.972 441 S CB -0.024 63.217 63.200 0.067 0.000 0.774 441 S HN 2.161 nan 8.310 nan 0.000 0.501 442 G N 0.924 109.805 108.800 0.135 0.000 3.393 442 G HA2 0.259 4.219 3.960 -0.000 0.000 0.255 442 G HA3 0.259 4.219 3.960 -0.000 0.000 0.255 442 G C 1.242 176.241 174.900 0.165 0.000 1.097 442 G CA 0.330 45.582 45.100 0.252 0.000 0.780 442 G HN 0.629 nan 8.290 nan 0.000 0.540 443 S N 0.607 116.343 115.700 0.061 0.000 2.383 443 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 443 S C 2.194 176.782 174.600 -0.021 0.000 1.030 443 S CA 0.832 59.054 58.200 0.035 0.000 1.002 443 S CB -0.267 62.951 63.200 0.030 0.000 0.829 443 S HN 0.103 nan 8.310 nan 0.000 0.467 444 L N 0.758 121.885 121.223 -0.159 0.000 2.012 444 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 444 L C 2.411 179.145 176.870 -0.226 0.000 1.073 444 L CA 1.688 56.366 54.840 -0.269 0.000 0.748 444 L CB -1.259 40.496 42.059 -0.507 0.000 0.891 444 L HN 0.273 nan 8.230 nan 0.000 0.431 445 F N -0.672 119.292 119.950 0.023 0.000 2.134 445 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 445 F C 2.466 178.277 175.800 0.017 0.000 1.097 445 F CA 1.050 59.061 58.000 0.018 0.000 1.264 445 F CB -1.433 37.572 39.000 0.010 0.000 1.001 445 F HN 0.076 nan 8.300 nan 0.000 0.479 446 A N -0.025 122.905 122.820 0.185 0.000 1.898 446 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 446 A C 2.244 179.853 177.584 0.041 0.000 1.181 446 A CA 1.549 53.650 52.037 0.107 0.000 0.620 446 A CB -0.591 18.466 19.000 0.096 0.000 0.819 446 A HN 0.331 nan 8.150 nan 0.000 0.442 447 K N -0.292 120.141 120.400 0.055 0.000 2.103 447 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 447 K C 2.231 178.857 176.600 0.044 0.000 1.052 447 K CA 1.252 57.588 56.287 0.081 0.000 0.945 447 K CB -0.098 32.500 32.500 0.165 0.000 0.722 447 K HN 0.405 nan 8.250 nan 0.000 0.443 448 S N 0.404 116.133 115.700 0.048 0.000 2.402 448 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 448 S C 1.955 176.575 174.600 0.033 0.000 1.021 448 S CA 1.125 59.357 58.200 0.052 0.000 0.974 448 S CB -0.055 63.184 63.200 0.064 0.000 0.800 448 S HN 0.288 nan 8.310 nan 0.000 0.484 449 S N 1.294 117.010 115.700 0.027 0.000 2.357 449 S HA 0.050 4.520 4.470 -0.000 0.000 0.221 449 S C 1.902 176.463 174.600 -0.067 0.000 1.031 449 S CA 0.873 59.080 58.200 0.012 0.000 0.982 449 S CB -0.288 62.939 63.200 0.045 0.000 0.853 449 S HN 0.429 nan 8.310 nan 0.000 0.458 450 M N 1.000 120.482 119.600 -0.196 0.000 2.213 450 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 450 M C 2.293 178.344 176.300 -0.415 0.000 1.062 450 M CA 1.300 56.344 55.300 -0.426 0.000 1.105 450 M CB -0.341 31.723 32.600 -0.893 0.000 1.385 450 M HN 0.314 nan 8.290 nan 0.000 0.417 451 K N 0.572 120.824 120.400 -0.248 0.000 2.113 451 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 451 K C 1.793 178.432 176.600 0.064 0.000 1.047 451 K CA 1.300 57.611 56.287 0.042 0.000 0.928 451 K CB 0.166 32.736 32.500 0.116 0.000 0.716 451 K HN 0.140 nan 8.250 nan 0.000 0.446 452 K N 0.096 120.511 120.400 0.025 0.000 2.262 452 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 452 K C 1.910 178.534 176.600 0.039 0.000 1.049 452 K CA 0.622 56.933 56.287 0.041 0.000 0.979 452 K CB 0.286 32.806 32.500 0.033 0.000 0.773 452 K HN 0.248 nan 8.250 nan 0.000 0.474 453 L N -0.738 120.499 121.223 0.025 0.000 2.513 453 L HA 0.062 4.402 4.340 -0.000 0.000 0.222 453 L C 2.020 178.930 176.870 0.066 0.000 1.096 453 L CA 0.072 54.930 54.840 0.029 0.000 0.857 453 L CB -0.238 41.827 42.059 0.010 0.000 1.026 453 L HN -0.013 nan 8.230 nan 0.000 0.469 454 Y N 1.714 121.986 120.300 -0.047 0.000 2.333 454 Y HA -0.267 4.283 4.550 -0.000 0.000 0.290 454 Y C 2.774 178.701 175.900 0.046 0.000 1.144 454 Y CA 1.200 59.301 58.100 0.002 0.000 1.228 454 Y CB -0.200 38.295 38.460 0.060 0.000 0.985 454 Y HN 0.264 nan 8.280 nan 0.000 0.542 455 S N -0.842 114.856 115.700 -0.004 0.000 2.469 455 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 455 S C 1.541 176.081 174.600 -0.100 0.000 0.998 455 S CA 1.217 59.376 58.200 -0.069 0.000 0.957 455 S CB -0.470 62.734 63.200 0.007 0.000 0.764 455 S HN 0.675 nan 8.310 nan 0.000 0.514 456 Q N 0.643 120.395 119.800 -0.081 0.000 2.451 456 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 456 Q C -0.368 175.576 176.000 -0.094 0.000 0.947 456 Q CA 0.074 55.836 55.803 -0.068 0.000 0.937 456 Q CB 0.165 28.880 28.738 -0.038 0.000 1.025 456 Q HN 0.404 nan 8.270 nan 0.000 0.511 457 V N 1.880 121.692 119.914 -0.170 0.000 2.427 457 V HA 0.041 4.161 4.120 -0.000 0.000 0.268 457 V C 1.008 177.029 176.094 -0.121 0.000 1.046 457 V CA 0.770 62.979 62.300 -0.151 0.000 0.970 457 V CB 0.922 32.619 31.823 -0.209 0.000 1.001 457 V HN 0.360 nan 8.190 nan 0.000 0.476 458 T N -0.835 113.689 114.554 -0.050 0.000 3.041 458 T HA 0.267 4.617 4.350 -0.000 0.000 0.276 458 T C -0.005 174.718 174.700 0.039 0.000 0.948 458 T CA 0.254 62.347 62.100 -0.012 0.000 0.885 458 T CB 0.338 69.193 68.868 -0.023 0.000 1.175 458 T HN 0.694 nan 8.240 nan 0.000 0.529 459 D N -0.840 119.569 120.400 0.014 0.000 2.713 459 D HA 0.404 5.044 4.640 -0.000 0.000 0.306 459 D C 1.292 177.385 176.300 -0.346 0.000 1.299 459 D CA -0.190 53.807 54.000 -0.005 0.000 0.823 459 D CB 0.576 41.359 40.800 -0.028 0.000 1.353 459 D HN -0.023 nan 8.370 nan 0.000 0.447 460 G N -0.529 107.865 108.800 -0.678 0.000 2.442 460 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 460 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 460 G C 0.956 175.533 174.900 -0.538 0.000 1.141 460 G CA 1.080 45.450 45.100 -1.216 0.000 0.763 460 G HN 0.559 nan 8.290 nan 0.000 0.554 461 D N 0.665 120.888 120.400 -0.295 0.000 2.084 461 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 461 D C 2.991 179.205 176.300 -0.143 0.000 0.985 461 D CA 1.597 55.492 54.000 -0.174 0.000 0.826 461 D CB -0.112 40.618 40.800 -0.115 0.000 0.978 461 D HN 0.410 nan 8.370 nan 0.000 0.456 462 S N -0.324 115.298 115.700 -0.131 0.000 2.402 462 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 462 S C 2.227 176.783 174.600 -0.073 0.000 1.021 462 S CA 1.239 59.387 58.200 -0.087 0.000 0.974 462 S CB -0.696 62.462 63.200 -0.070 0.000 0.800 462 S HN 0.234 nan 8.310 nan 0.000 0.484 463 G N 2.150 110.881 108.800 -0.116 0.000 2.421 463 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 463 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 463 G C 1.358 176.248 174.900 -0.015 0.000 1.171 463 G CA 1.032 46.112 45.100 -0.033 0.000 0.775 463 G HN 0.465 nan 8.290 nan 0.000 0.543 464 L N 0.676 121.848 121.223 -0.085 0.000 2.046 464 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 464 L C 2.751 179.610 176.870 -0.019 0.000 1.077 464 L CA 2.286 57.101 54.840 -0.041 0.000 0.747 464 L CB -0.628 41.388 42.059 -0.072 0.000 0.896 464 L HN 0.269 nan 8.230 nan 0.000 0.432 465 R N -1.082 119.396 120.500 -0.036 0.000 2.083 465 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 465 R C 2.091 178.388 176.300 -0.005 0.000 1.137 465 R CA 2.052 58.136 56.100 -0.028 0.000 0.951 465 R CB -0.400 29.875 30.300 -0.042 0.000 0.851 465 R HN 0.344 nan 8.270 nan 0.000 0.434 466 V N 1.046 120.964 119.914 0.007 0.000 2.407 466 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 466 V C 2.467 178.584 176.094 0.039 0.000 1.055 466 V CA 1.852 64.168 62.300 0.026 0.000 1.049 466 V CB -0.631 31.223 31.823 0.052 0.000 0.662 466 V HN 0.570 nan 8.190 nan 0.000 0.455 467 A N -0.243 122.609 122.820 0.053 0.000 1.877 467 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 467 A C 2.373 179.996 177.584 0.064 0.000 1.186 467 A CA 2.067 54.142 52.037 0.064 0.000 0.620 467 A CB -0.651 18.395 19.000 0.077 0.000 0.822 467 A HN 0.341 nan 8.150 nan 0.000 0.443 468 V N -0.091 119.857 119.914 0.056 0.000 2.427 468 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 468 V C 2.479 178.634 176.094 0.101 0.000 1.051 468 V CA 2.262 64.607 62.300 0.075 0.000 1.048 468 V CB -0.665 31.191 31.823 0.054 0.000 0.666 468 V HN 0.773 nan 8.190 nan 0.000 0.456 469 E N 0.230 120.469 120.200 0.066 0.000 2.106 469 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 469 E C 2.235 178.910 176.600 0.126 0.000 0.984 469 E CA 1.155 57.602 56.400 0.078 0.000 0.806 469 E CB -0.214 29.495 29.700 0.015 0.000 0.750 469 E HN 0.568 nan 8.360 nan 0.000 0.458 470 A N 0.695 123.565 122.820 0.083 0.000 1.902 470 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 470 A C 2.036 179.682 177.584 0.103 0.000 1.181 470 A CA 0.971 53.053 52.037 0.076 0.000 0.623 470 A CB -0.504 18.514 19.000 0.031 0.000 0.818 470 A HN 0.292 nan 8.150 nan 0.000 0.443 471 L N -1.816 119.472 121.223 0.108 0.000 2.046 471 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 471 L C 2.312 179.247 176.870 0.108 0.000 1.077 471 L CA 1.853 56.754 54.840 0.102 0.000 0.747 471 L CB -1.438 40.681 42.059 0.100 0.000 0.896 471 L HN 0.603 nan 8.230 nan 0.000 0.432 472 Y N 0.567 120.884 120.300 0.029 0.000 2.128 472 Y HA -0.281 4.270 4.550 0.000 0.000 0.284 472 Y C 2.427 178.328 175.900 0.002 0.000 1.154 472 Y CA 1.966 60.076 58.100 0.017 0.000 1.149 472 Y CB -0.076 38.395 38.460 0.020 0.000 0.976 472 Y HN 0.265 nan 8.280 nan 0.000 0.505 473 D N -0.149 120.354 120.400 0.171 0.000 2.144 473 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 473 D C 2.242 178.531 176.300 -0.019 0.000 0.984 473 D CA 1.315 55.361 54.000 0.075 0.000 0.834 473 D CB -0.423 40.451 40.800 0.123 0.000 0.955 473 D HN 0.495 nan 8.370 nan 0.000 0.465 474 A N 1.181 124.025 122.820 0.040 0.000 1.877 474 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 474 A C 2.334 179.873 177.584 -0.075 0.000 1.186 474 A CA 2.188 54.264 52.037 0.063 0.000 0.620 474 A CB -0.643 18.427 19.000 0.116 0.000 0.822 474 A HN 0.238 nan 8.150 nan 0.000 0.443 475 A N -0.462 122.286 122.820 -0.120 0.000 1.969 475 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 475 A C 1.833 179.262 177.584 -0.258 0.000 1.169 475 A CA 1.996 53.926 52.037 -0.178 0.000 0.635 475 A CB -0.582 18.296 19.000 -0.204 0.000 0.810 475 A HN 0.476 nan 8.150 nan 0.000 0.445 476 D N -0.226 119.980 120.400 -0.324 0.000 2.178 476 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 476 D C 0.856 176.968 176.300 -0.313 0.000 0.980 476 D CA 1.372 55.184 54.000 -0.314 0.000 0.842 476 D CB -0.033 40.605 40.800 -0.270 0.000 0.948 476 D HN 0.400 nan 8.370 nan 0.000 0.472 477 D N -0.950 119.177 120.400 -0.455 0.000 2.417 477 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 477 D C -0.373 175.532 176.300 -0.659 0.000 1.075 477 D CA 0.081 53.638 54.000 -0.738 0.000 0.851 477 D CB 0.543 40.450 40.800 -1.488 0.000 0.976 477 D HN 0.169 nan 8.370 nan 0.000 0.505 478 D N -0.059 120.119 120.400 -0.370 0.000 2.505 478 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 478 D C 1.159 177.414 176.300 -0.076 0.000 1.164 478 D CA -0.411 53.522 54.000 -0.112 0.000 0.870 478 D CB 1.447 42.297 40.800 0.082 0.000 1.160 478 D HN -0.188 nan 8.370 nan 0.000 0.549 479 S N 2.515 118.181 115.700 -0.057 0.000 2.469 479 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 479 S C 1.741 176.323 174.600 -0.029 0.000 0.998 479 S CA 0.695 58.865 58.200 -0.051 0.000 0.957 479 S CB -0.101 63.075 63.200 -0.039 0.000 0.764 479 S HN 0.433 nan 8.310 nan 0.000 0.514 480 A N 0.635 123.451 122.820 -0.006 0.000 2.238 480 A HA 0.344 4.664 4.320 -0.000 0.000 0.208 480 A C 0.860 178.445 177.584 0.002 0.000 1.177 480 A CA 0.239 52.278 52.037 0.003 0.000 0.804 480 A CB -0.244 18.768 19.000 0.020 0.000 0.823 480 A HN 0.448 nan 8.150 nan 0.000 0.482 481 T N 0.299 114.848 114.554 -0.007 0.000 2.797 481 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 481 T C 0.277 174.952 174.700 -0.042 0.000 0.991 481 T CA -0.038 62.056 62.100 -0.010 0.000 0.979 481 T CB 1.580 70.453 68.868 0.009 0.000 0.943 481 T HN 0.309 nan 8.240 nan 0.000 0.444 482 G N 1.442 110.220 108.800 -0.038 0.000 2.372 482 G HA2 0.560 4.520 3.960 -0.000 0.000 0.283 482 G HA3 0.560 4.520 3.960 -0.000 0.000 0.283 482 G C 0.392 175.250 174.900 -0.070 0.000 1.177 482 G CA -0.588 44.477 45.100 -0.058 0.000 0.842 482 G HN 0.863 nan 8.290 nan 0.000 0.503 483 G N 1.319 110.055 108.800 -0.106 0.000 2.557 483 G HA2 0.576 4.536 3.960 -0.000 0.000 0.292 483 G HA3 0.576 4.536 3.960 -0.000 0.000 0.292 483 G C -2.429 172.427 174.900 -0.074 0.000 1.237 483 G CA -1.114 43.917 45.100 -0.115 0.000 0.978 483 G HN 0.523 nan 8.290 nan 0.000 0.498 484 P HA 0.107 nan 4.420 nan 0.000 0.264 484 P C -0.812 176.352 177.300 -0.226 0.000 1.193 484 P CA 0.091 63.134 63.100 -0.095 0.000 0.763 484 P CB 0.740 32.538 31.700 0.162 0.000 0.810 485 D N 3.432 123.567 120.400 -0.441 0.000 2.467 485 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 485 D C 0.626 176.696 176.300 -0.384 0.000 1.103 485 D CA -0.338 53.469 54.000 -0.322 0.000 0.886 485 D CB 0.519 41.169 40.800 -0.249 0.000 1.025 485 D HN -0.015 nan 8.370 nan 0.000 0.514 486 L N 3.806 124.914 121.223 -0.192 0.000 2.217 486 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 486 L C 2.350 179.198 176.870 -0.037 0.000 1.107 486 L CA 0.732 55.532 54.840 -0.068 0.000 0.783 486 L CB -0.418 41.662 42.059 0.035 0.000 0.919 486 L HN 0.338 nan 8.230 nan 0.000 0.442 487 V N -0.627 119.255 119.914 -0.054 0.000 2.307 487 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 487 V C 2.522 178.595 176.094 -0.036 0.000 1.045 487 V CA 1.624 63.905 62.300 -0.032 0.000 1.024 487 V CB -0.437 31.366 31.823 -0.033 0.000 0.651 487 V HN 0.389 nan 8.190 nan 0.000 0.449 488 R N -0.261 120.198 120.500 -0.069 0.000 2.246 488 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 488 R C 1.461 177.730 176.300 -0.051 0.000 0.984 488 R CA 0.676 56.742 56.100 -0.058 0.000 1.015 488 R CB 0.049 30.306 30.300 -0.072 0.000 0.930 488 R HN 0.598 nan 8.270 nan 0.000 0.475 489 G N 1.931 110.671 108.800 -0.099 0.000 2.256 489 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.272 489 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.272 489 G C -0.130 174.720 174.900 -0.083 0.000 1.076 489 G CA -0.123 44.968 45.100 -0.015 0.000 0.882 489 G HN 0.215 nan 8.290 nan 0.000 0.497 490 I N -0.446 119.876 120.570 -0.413 0.000 2.406 490 I HA 0.716 4.886 4.170 -0.000 0.000 0.290 490 I C 0.013 175.786 176.117 -0.574 0.000 0.999 490 I CA -1.007 60.129 61.300 -0.274 0.000 1.124 490 I CB 1.249 39.153 38.000 -0.159 0.000 1.289 490 I HN 0.020 nan 8.210 nan 0.000 0.441 491 F N 5.150 125.108 119.950 0.012 0.000 2.611 491 F HA 0.584 5.111 4.527 0.001 0.000 0.324 491 F C -2.278 173.530 175.800 0.013 0.000 1.061 491 F CA -2.479 55.532 58.000 0.018 0.000 0.954 491 F CB 0.982 39.994 39.000 0.019 0.000 1.301 491 F HN 0.185 nan 8.300 nan 0.000 0.482 492 P HA 0.093 nan 4.420 nan 0.000 0.267 492 P C -0.489 176.875 177.300 0.106 0.000 1.201 492 P CA -0.124 63.047 63.100 0.119 0.000 0.775 492 P CB 0.371 32.140 31.700 0.116 0.000 0.854 493 T N -1.262 113.325 114.554 0.055 0.000 2.943 493 T HA 0.810 5.160 4.350 -0.000 0.000 0.284 493 T C -0.575 174.142 174.700 0.027 0.000 1.015 493 T CA -0.792 61.329 62.100 0.034 0.000 1.042 493 T CB 1.485 70.352 68.868 -0.001 0.000 1.055 493 T HN 0.466 nan 8.240 nan 0.000 0.500 494 A N 1.127 123.962 122.820 0.025 0.000 2.572 494 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 494 A C -1.173 176.432 177.584 0.034 0.000 1.072 494 A CA -0.811 51.246 52.037 0.033 0.000 0.691 494 A CB 1.818 20.840 19.000 0.035 0.000 1.291 494 A HN 0.894 nan 8.150 nan 0.000 0.404 495 V N 2.382 122.327 119.914 0.051 0.000 2.604 495 V HA 0.517 4.637 4.120 -0.000 0.000 0.305 495 V C -0.490 175.655 176.094 0.086 0.000 1.043 495 V CA -0.382 61.955 62.300 0.061 0.000 0.888 495 V CB 1.763 33.629 31.823 0.071 0.000 0.995 495 V HN 0.763 nan 8.190 nan 0.000 0.429 496 I N 5.145 125.763 120.570 0.081 0.000 2.441 496 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 496 I C -0.899 175.286 176.117 0.113 0.000 0.994 496 I CA -0.542 60.833 61.300 0.126 0.000 1.144 496 I CB 1.952 40.013 38.000 0.101 0.000 1.314 496 I HN 0.462 nan 8.210 nan 0.000 0.445 497 I N 5.387 126.049 120.570 0.154 0.000 2.447 497 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 497 I C -0.987 175.166 176.117 0.060 0.000 1.023 497 I CA -0.536 60.824 61.300 0.100 0.000 1.083 497 I CB 1.758 39.851 38.000 0.155 0.000 1.245 497 I HN 0.537 nan 8.210 nan 0.000 0.434 498 D N 4.757 125.094 120.400 -0.105 0.000 2.846 498 D HA 0.467 5.107 4.640 -0.000 0.000 0.273 498 D C 0.932 176.729 176.300 -0.839 0.000 1.145 498 D CA -0.482 53.270 54.000 -0.412 0.000 1.091 498 D CB 0.642 41.359 40.800 -0.139 0.000 1.364 498 D HN 0.343 nan 8.370 nan 0.000 0.613 499 A N -0.653 121.641 122.820 -0.877 0.000 2.024 499 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 499 A C 1.212 178.759 177.584 -0.062 0.000 1.164 499 A CA 1.599 53.307 52.037 -0.548 0.000 0.643 499 A CB -0.752 18.137 19.000 -0.185 0.000 0.806 499 A HN 0.504 nan 8.150 nan 0.000 0.451 500 D N -0.802 119.542 120.400 -0.092 0.000 2.340 500 D HA 0.348 4.988 4.640 -0.000 0.000 0.220 500 D C 1.085 177.299 176.300 -0.145 0.000 1.039 500 D CA 1.256 55.228 54.000 -0.046 0.000 0.866 500 D CB 0.177 40.950 40.800 -0.046 0.000 0.913 500 D HN 0.612 nan 8.370 nan 0.000 0.523 501 G N 0.382 109.029 108.800 -0.254 0.000 2.525 501 G HA2 0.122 4.082 3.960 -0.000 0.000 0.685 501 G HA3 0.122 4.082 3.960 -0.000 0.000 0.685 501 G C -0.683 174.051 174.900 -0.277 0.000 1.290 501 G CA -0.511 44.236 45.100 -0.589 0.000 0.915 501 G HN 0.332 nan 8.290 nan 0.000 0.548 502 A N -0.699 121.971 122.820 -0.251 0.000 2.328 502 A HA 0.873 5.193 4.320 -0.000 0.000 0.284 502 A C 0.636 178.185 177.584 -0.057 0.000 1.160 502 A CA 0.423 52.412 52.037 -0.081 0.000 0.818 502 A CB 0.631 19.616 19.000 -0.025 0.000 1.087 502 A HN 2.397 nan 8.150 nan 0.000 0.504 503 V N 0.163 120.068 119.914 -0.016 0.000 2.925 503 V HA 0.522 4.642 4.120 -0.000 0.000 0.311 503 V C -0.852 175.250 176.094 0.013 0.000 1.104 503 V CA -1.175 61.120 62.300 -0.009 0.000 0.954 503 V CB 1.964 33.777 31.823 -0.017 0.000 1.022 503 V HN 0.733 nan 8.190 nan 0.000 0.427 504 D N 2.512 122.921 120.400 0.014 0.000 2.390 504 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 504 D C 0.081 176.387 176.300 0.010 0.000 1.144 504 D CA 0.270 54.281 54.000 0.019 0.000 0.880 504 D CB 1.970 42.783 40.800 0.022 0.000 1.182 504 D HN 0.548 nan 8.370 nan 0.000 0.451 505 V N 4.965 124.885 119.914 0.010 0.000 2.555 505 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 505 V C -1.837 174.252 176.094 -0.009 0.000 1.044 505 V CA -1.289 61.010 62.300 -0.003 0.000 1.026 505 V CB 0.761 32.582 31.823 -0.003 0.000 0.981 505 V HN 0.411 nan 8.190 nan 0.000 0.480 506 P HA 0.067 nan 4.420 nan 0.000 0.267 506 P C 0.910 178.183 177.300 -0.044 0.000 1.205 506 P CA 0.003 63.087 63.100 -0.026 0.000 0.765 506 P CB 0.587 32.267 31.700 -0.033 0.000 0.828 507 E N 2.728 122.908 120.200 -0.033 0.000 2.114 507 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 507 E C 1.584 178.081 176.600 -0.172 0.000 1.008 507 E CA 2.151 58.517 56.400 -0.056 0.000 0.810 507 E CB -0.174 29.532 29.700 0.010 0.000 0.739 507 E HN 0.521 nan 8.360 nan 0.000 0.456 508 S N 0.447 116.067 115.700 -0.135 0.000 2.374 508 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 508 S C 2.124 176.610 174.600 -0.191 0.000 1.037 508 S CA 1.450 59.550 58.200 -0.167 0.000 1.024 508 S CB -0.530 62.612 63.200 -0.097 0.000 0.861 508 S HN 0.317 nan 8.310 nan 0.000 0.456 509 R N 0.718 121.135 120.500 -0.138 0.000 2.096 509 R HA 0.106 4.446 4.340 -0.000 0.000 0.235 509 R C 2.229 178.440 176.300 -0.149 0.000 1.127 509 R CA 1.541 57.568 56.100 -0.121 0.000 0.968 509 R CB -0.375 29.875 30.300 -0.083 0.000 0.861 509 R HN 0.554 nan 8.270 nan 0.000 0.440 510 I N 0.173 120.638 120.570 -0.175 0.000 2.353 510 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 510 I C 2.431 178.354 176.117 -0.324 0.000 1.119 510 I CA 1.001 62.202 61.300 -0.166 0.000 1.417 510 I CB -0.218 37.735 38.000 -0.080 0.000 1.078 510 I HN 0.220 nan 8.210 nan 0.000 0.421 511 A N 0.068 122.468 122.820 -0.700 0.000 1.933 511 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 511 A C 2.350 179.686 177.584 -0.413 0.000 1.175 511 A CA 1.626 52.963 52.037 -1.167 0.000 0.628 511 A CB -0.524 17.599 19.000 -1.461 0.000 0.814 511 A HN 0.414 nan 8.150 nan 0.000 0.444 512 E N -0.465 119.569 120.200 -0.276 0.000 2.106 512 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 512 E C 1.783 178.321 176.600 -0.104 0.000 0.984 512 E CA 1.038 57.350 56.400 -0.147 0.000 0.806 512 E CB -0.119 29.508 29.700 -0.122 0.000 0.750 512 E HN 0.434 nan 8.360 nan 0.000 0.458 513 L N 0.644 121.804 121.223 -0.105 0.000 2.093 513 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 513 L C 2.436 179.273 176.870 -0.055 0.000 1.085 513 L CA 1.684 56.481 54.840 -0.071 0.000 0.755 513 L CB -1.021 41.005 42.059 -0.056 0.000 0.904 513 L HN 0.068 nan 8.230 nan 0.000 0.435 514 A N -0.493 122.319 122.820 -0.013 0.000 1.877 514 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 514 A C 2.459 180.045 177.584 0.002 0.000 1.186 514 A CA 1.599 53.670 52.037 0.057 0.000 0.620 514 A CB -0.452 18.713 19.000 0.276 0.000 0.822 514 A HN 0.349 nan 8.150 nan 0.000 0.443 515 R N -0.533 119.978 120.500 0.018 0.000 2.091 515 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 515 R C 2.483 178.758 176.300 -0.042 0.000 1.136 515 R CA 1.240 57.343 56.100 0.005 0.000 0.959 515 R CB -0.521 29.783 30.300 0.007 0.000 0.856 515 R HN 0.522 nan 8.270 nan 0.000 0.437 516 A N 1.278 124.062 122.820 -0.060 0.000 1.902 516 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 516 A C 2.166 179.686 177.584 -0.106 0.000 1.181 516 A CA 1.270 53.264 52.037 -0.071 0.000 0.623 516 A CB -0.457 18.502 19.000 -0.068 0.000 0.818 516 A HN 0.182 nan 8.150 nan 0.000 0.443 517 I N -0.517 119.958 120.570 -0.158 0.000 2.202 517 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 517 I C 2.317 178.245 176.117 -0.314 0.000 1.091 517 I CA 1.199 62.335 61.300 -0.273 0.000 1.368 517 I CB -0.285 37.459 38.000 -0.426 0.000 1.058 517 I HN 0.298 nan 8.210 nan 0.000 0.410 518 I N 0.652 121.066 120.570 -0.260 0.000 2.179 518 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 518 I C 2.670 178.746 176.117 -0.069 0.000 1.088 518 I CA 1.649 62.864 61.300 -0.141 0.000 1.357 518 I CB -0.391 37.601 38.000 -0.013 0.000 1.051 518 I HN 0.318 nan 8.210 nan 0.000 0.409 519 E N 0.593 120.759 120.200 -0.056 0.000 2.110 519 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 519 E C 2.239 178.814 176.600 -0.041 0.000 0.988 519 E CA 1.650 58.029 56.400 -0.035 0.000 0.804 519 E CB -0.070 29.612 29.700 -0.030 0.000 0.745 519 E HN 0.342 nan 8.360 nan 0.000 0.458 520 S N -0.004 115.658 115.700 -0.062 0.000 2.399 520 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 520 S C 1.852 176.425 174.600 -0.045 0.000 1.022 520 S CA 1.011 59.178 58.200 -0.056 0.000 0.983 520 S CB -0.194 62.962 63.200 -0.073 0.000 0.803 520 S HN 0.308 nan 8.310 nan 0.000 0.480 521 R N 0.683 121.151 120.500 -0.053 0.000 2.300 521 R HA 0.299 4.639 4.340 -0.000 0.000 0.199 521 R C 0.702 177.003 176.300 0.001 0.000 0.920 521 R CA -0.010 56.078 56.100 -0.020 0.000 1.046 521 R CB 0.092 30.387 30.300 -0.008 0.000 0.984 521 R HN 0.260 nan 8.270 nan 0.000 0.493 522 S N 0.000 115.698 115.700 -0.004 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.203 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517