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_L 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 RSG 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 0.000 174.739 174.700 0.065 0.000 1.109 301 T CA 0.000 62.130 62.100 0.050 0.000 1.349 301 T CB 0.000 68.899 68.868 0.052 0.000 0.612 302 T N 2.711 117.305 114.554 0.067 0.000 3.071 302 T HA 0.666 5.016 4.350 -0.000 0.000 0.311 302 T C -0.883 173.865 174.700 0.081 0.000 1.042 302 T CA -0.528 61.620 62.100 0.081 0.000 1.028 302 T CB 0.920 69.842 68.868 0.091 0.000 1.068 302 T HN 0.501 nan 8.240 nan 0.000 0.451 303 I N 3.211 123.835 120.570 0.091 0.000 2.465 303 I HA 0.648 4.818 4.170 -0.000 0.000 0.291 303 I C -0.223 175.958 176.117 0.107 0.000 1.014 303 I CA -1.208 60.150 61.300 0.097 0.000 1.093 303 I CB 1.946 40.009 38.000 0.104 0.000 1.267 303 I HN 0.450 nan 8.210 nan 0.000 0.431 304 V N 2.767 122.747 119.914 0.110 0.000 2.864 304 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 304 V C -0.496 175.679 176.094 0.135 0.000 1.073 304 V CA -0.559 61.815 62.300 0.122 0.000 0.956 304 V CB 1.763 33.652 31.823 0.110 0.000 1.023 304 V HN 0.830 nan 8.190 nan 0.000 0.435 305 A N 4.050 126.962 122.820 0.154 0.000 2.488 305 A HA 0.941 5.261 4.320 -0.000 0.000 0.298 305 A C -1.187 176.511 177.584 0.190 0.000 1.044 305 A CA -0.544 51.592 52.037 0.164 0.000 0.693 305 A CB 1.626 20.720 19.000 0.156 0.000 1.272 305 A HN 2.213 nan 8.150 nan 0.000 0.402 306 L N -1.034 120.318 121.223 0.215 0.000 2.466 306 L HA 0.763 5.103 4.340 -0.000 0.000 0.258 306 L C -0.734 176.310 176.870 0.290 0.000 0.973 306 L CA -0.855 54.145 54.840 0.266 0.000 0.826 306 L CB 1.432 43.691 42.059 0.333 0.000 1.372 306 L HN 0.512 nan 8.230 nan 0.000 0.409 307 K N 1.610 122.181 120.400 0.285 0.000 2.143 307 K HA 0.645 4.965 4.320 -0.000 0.000 0.272 307 K C -1.366 175.431 176.600 0.329 0.000 1.001 307 K CA -0.468 55.944 56.287 0.208 0.000 0.915 307 K CB 1.289 33.862 32.500 0.122 0.000 1.047 307 K HN 0.751 nan 8.250 nan 0.000 0.458 308 Y N -0.861 119.535 120.300 0.161 0.000 2.634 308 Y HA 0.514 5.064 4.550 -0.000 0.000 0.340 308 Y C -2.944 173.006 175.900 0.083 0.000 1.058 308 Y CA -3.694 54.468 58.100 0.103 0.000 1.081 308 Y CB 0.231 38.737 38.460 0.076 0.000 1.295 308 Y HN 0.376 nan 8.280 nan 0.000 0.487 309 P HA 0.213 nan 4.420 nan 0.000 0.260 309 P C 0.623 177.988 177.300 0.107 0.000 1.207 309 P CA 2.110 65.285 63.100 0.125 0.000 0.780 309 P CB 0.430 32.212 31.700 0.138 0.000 0.789 310 G N 2.178 110.956 108.800 -0.037 0.000 2.176 310 G HA2 0.019 3.979 3.960 -0.000 0.000 0.232 310 G HA3 0.019 3.979 3.960 -0.000 0.000 0.232 310 G C 0.347 175.167 174.900 -0.133 0.000 0.986 310 G CA -0.276 44.832 45.100 0.012 0.000 0.643 310 G HN 0.937 nan 8.290 nan 0.000 0.522 311 G N -2.221 106.154 108.800 -0.709 0.000 2.435 311 G HA2 0.662 4.622 3.960 -0.000 0.000 0.296 311 G HA3 0.662 4.622 3.960 -0.000 0.000 0.296 311 G C -1.528 172.928 174.900 -0.740 0.000 1.240 311 G CA 0.441 45.157 45.100 -0.640 0.000 0.872 311 G HN 1.569 nan 8.290 nan 0.000 0.480 312 V N -1.093 118.686 119.914 -0.224 0.000 3.087 312 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 312 V C -1.287 174.990 176.094 0.306 0.000 1.187 312 V CA -0.518 61.825 62.300 0.072 0.000 0.999 312 V CB 1.918 33.785 31.823 0.073 0.000 1.049 312 V HN 1.548 nan 8.190 nan 0.000 0.431 313 V N 7.044 127.149 119.914 0.317 0.000 2.735 313 V HA 0.776 4.896 4.120 -0.000 0.000 0.310 313 V C -0.745 175.461 176.094 0.187 0.000 1.061 313 V CA -0.521 61.928 62.300 0.248 0.000 0.913 313 V CB 1.839 33.797 31.823 0.224 0.000 1.005 313 V HN 1.025 nan 8.190 nan 0.000 0.428 314 M N 6.346 126.037 119.600 0.151 0.000 2.327 314 M HA 0.875 5.355 4.480 -0.000 0.000 0.298 314 M C -0.980 175.384 176.300 0.107 0.000 1.065 314 M CA -0.364 55.017 55.300 0.135 0.000 0.916 314 M CB 1.757 34.441 32.600 0.140 0.000 1.630 314 M HN 0.927 nan 8.290 nan 0.000 0.442 315 A N 3.050 125.931 122.820 0.101 0.000 2.435 315 A HA 0.982 5.302 4.320 -0.000 0.000 0.304 315 A C -0.761 176.870 177.584 0.078 0.000 1.064 315 A CA -0.521 51.565 52.037 0.082 0.000 0.727 315 A CB 1.871 20.920 19.000 0.081 0.000 1.284 315 A HN 0.947 nan 8.150 nan 0.000 0.415 316 G N 0.804 109.642 108.800 0.062 0.000 2.612 316 G HA2 0.571 4.531 3.960 -0.000 0.000 0.298 316 G HA3 0.571 4.531 3.960 -0.000 0.000 0.298 316 G C -0.958 173.971 174.900 0.050 0.000 1.336 316 G CA -0.360 44.774 45.100 0.057 0.000 0.953 316 G HN 0.875 nan 8.290 nan 0.000 0.482 317 D N -0.183 120.246 120.400 0.048 0.000 2.414 317 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 317 D C 0.176 176.488 176.300 0.021 0.000 1.252 317 D CA -0.547 53.476 54.000 0.038 0.000 0.999 317 D CB 1.307 42.126 40.800 0.032 0.000 1.093 317 D HN 0.236 nan 8.370 nan 0.000 0.515 318 R N -0.656 119.848 120.500 0.008 0.000 2.508 318 R HA 0.154 4.494 4.340 -0.000 0.000 0.300 318 R C 0.579 176.874 176.300 -0.008 0.000 0.970 318 R CA -0.431 55.667 56.100 -0.004 0.000 1.102 318 R CB -0.107 30.184 30.300 -0.014 0.000 1.246 318 R HN 0.473 nan 8.270 nan 0.000 0.539 319 R N 1.733 122.230 120.500 -0.005 0.000 2.410 319 R HA 0.255 4.595 4.340 -0.000 0.000 0.288 319 R C -0.511 175.790 176.300 0.002 0.000 1.051 319 R CA 0.036 56.132 56.100 -0.007 0.000 1.021 319 R CB 0.869 31.162 30.300 -0.012 0.000 1.032 319 R HN 0.068 nan 8.270 nan 0.000 0.481 320 S N 1.477 117.176 115.700 -0.001 0.000 2.536 320 S HA 0.577 5.047 4.470 -0.000 0.000 0.287 320 S C -0.674 173.926 174.600 -0.000 0.000 1.101 320 S CA -0.663 57.539 58.200 0.004 0.000 0.950 320 S CB 2.025 65.229 63.200 0.005 0.000 1.056 320 S HN 0.740 nan 8.310 nan 0.000 0.481 321 T N -0.311 114.244 114.554 0.002 0.000 2.887 321 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 321 T C -1.290 173.410 174.700 -0.000 0.000 1.087 321 T CA -0.867 61.233 62.100 -0.001 0.000 1.009 321 T CB 1.665 70.533 68.868 0.000 0.000 1.203 321 T HN 0.694 nan 8.240 nan 0.000 0.518 322 Q N 0.817 120.616 119.800 -0.002 0.000 2.533 322 Q HA 0.503 4.843 4.340 -0.000 0.000 0.251 322 Q C 0.585 176.584 176.000 -0.001 0.000 0.966 322 Q CA -0.506 55.296 55.803 -0.002 0.000 0.714 322 Q CB 1.422 30.158 28.738 -0.003 0.000 1.284 322 Q HN 1.363 nan 8.270 nan 0.000 0.478 323 G N 3.141 111.941 108.800 0.000 0.000 2.556 323 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.283 323 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.283 323 G C 0.524 175.424 174.900 0.000 0.000 1.177 323 G CA 0.321 45.421 45.100 0.001 0.000 0.978 323 G HN 0.599 nan 8.290 nan 0.000 0.554 324 N N 0.776 119.475 118.700 -0.001 0.000 2.463 324 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 324 N C 1.225 176.731 175.510 -0.006 0.000 1.078 324 N CA 0.610 53.657 53.050 -0.004 0.000 0.902 324 N CB -0.108 38.376 38.487 -0.004 0.000 0.970 324 N HN 0.541 nan 8.380 nan 0.000 0.451 325 M N 0.982 120.578 119.600 -0.006 0.000 2.217 325 M HA 0.207 4.687 4.480 -0.000 0.000 0.354 325 M C 0.130 176.425 176.300 -0.009 0.000 1.225 325 M CA 0.015 55.310 55.300 -0.008 0.000 1.137 325 M CB 1.249 33.845 32.600 -0.007 0.000 1.576 325 M HN -0.190 nan 8.290 nan 0.000 0.461 326 I N 2.470 123.032 120.570 -0.012 0.000 2.379 326 I HA 0.013 4.183 4.170 -0.000 0.000 0.290 326 I C 0.989 177.099 176.117 -0.012 0.000 1.063 326 I CA 0.093 61.385 61.300 -0.014 0.000 1.351 326 I CB 0.914 38.902 38.000 -0.019 0.000 1.410 326 I HN 0.838 nan 8.210 nan 0.000 0.505 327 S N 3.347 119.042 115.700 -0.009 0.000 2.512 327 S HA 0.355 4.825 4.470 -0.000 0.000 0.216 327 S C 0.563 175.158 174.600 -0.007 0.000 1.006 327 S CA -0.169 58.027 58.200 -0.007 0.000 0.915 327 S CB 0.700 63.898 63.200 -0.005 0.000 0.824 327 S HN 0.709 nan 8.310 nan 0.000 0.497 328 G N 0.369 109.163 108.800 -0.009 0.000 2.733 328 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 328 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 328 G C -0.420 174.471 174.900 -0.015 0.000 1.422 328 G CA -0.980 44.115 45.100 -0.009 0.000 0.942 328 G HN 0.118 nan 8.290 nan 0.000 0.510 329 R N -0.311 120.177 120.500 -0.020 0.000 2.531 329 R HA 0.195 4.535 4.340 -0.000 0.000 0.316 329 R C -0.167 176.114 176.300 -0.031 0.000 0.955 329 R CA 0.392 56.473 56.100 -0.031 0.000 1.120 329 R CB 1.022 31.297 30.300 -0.041 0.000 1.361 329 R HN 0.583 nan 8.270 nan 0.000 0.534 330 D N -0.770 119.618 120.400 -0.020 0.000 2.636 330 D HA 0.071 4.711 4.640 -0.000 0.000 0.270 330 D C -0.104 176.189 176.300 -0.011 0.000 1.430 330 D CA -0.346 53.644 54.000 -0.017 0.000 0.796 330 D CB 0.328 41.120 40.800 -0.014 0.000 1.117 330 D HN -0.247 nan 8.370 nan 0.000 0.480 331 V N 0.949 120.858 119.914 -0.008 0.000 2.763 331 V HA 0.123 4.243 4.120 -0.000 0.000 0.306 331 V C 0.805 176.885 176.094 -0.024 0.000 1.059 331 V CA -0.033 62.264 62.300 -0.005 0.000 1.138 331 V CB 0.527 32.354 31.823 0.007 0.000 0.940 331 V HN 0.186 nan 8.190 nan 0.000 0.489 332 R N 3.645 124.113 120.500 -0.054 0.000 2.295 332 R HA 0.414 4.754 4.340 -0.000 0.000 0.324 332 R C 0.249 176.425 176.300 -0.206 0.000 0.968 332 R CA -0.522 55.497 56.100 -0.135 0.000 0.837 332 R CB 1.401 31.590 30.300 -0.184 0.000 1.133 332 R HN 0.644 nan 8.270 nan 0.000 0.450 333 K N 1.035 121.338 120.400 -0.162 0.000 2.373 333 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 333 K C -0.141 176.404 176.600 -0.092 0.000 1.054 333 K CA 0.142 56.387 56.287 -0.071 0.000 1.065 333 K CB 1.221 33.738 32.500 0.029 0.000 0.886 333 K HN 0.196 nan 8.250 nan 0.000 0.546 334 V N 2.114 121.890 119.914 -0.230 0.000 2.384 334 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 334 V C -1.026 174.916 176.094 -0.254 0.000 1.020 334 V CA -0.815 61.426 62.300 -0.097 0.000 0.850 334 V CB 0.502 32.319 31.823 -0.010 0.000 0.987 334 V HN 0.064 nan 8.190 nan 0.000 0.436 335 Y N 3.786 124.133 120.300 0.079 0.000 2.429 335 Y HA 0.594 5.144 4.550 -0.000 0.000 0.342 335 Y C 0.285 176.234 175.900 0.081 0.000 1.004 335 Y CA -0.925 57.219 58.100 0.075 0.000 1.075 335 Y CB 1.777 40.285 38.460 0.081 0.000 1.214 335 Y HN 0.434 nan 8.280 nan 0.000 0.455 336 I N 2.738 123.439 120.570 0.219 0.000 2.379 336 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 336 I C 0.794 177.004 176.117 0.155 0.000 1.063 336 I CA 0.165 61.553 61.300 0.147 0.000 1.351 336 I CB 1.074 39.123 38.000 0.082 0.000 1.410 336 I HN 0.863 nan 8.210 nan 0.000 0.505 337 T N 0.474 115.115 114.554 0.146 0.000 3.037 337 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 337 T C 0.149 174.857 174.700 0.013 0.000 1.073 337 T CA 0.005 62.161 62.100 0.094 0.000 1.091 337 T CB -0.043 68.919 68.868 0.157 0.000 0.935 337 T HN 0.722 nan 8.240 nan 0.000 0.488 338 D N -0.562 119.857 120.400 0.032 0.000 2.779 338 D HA 0.150 4.790 4.640 -0.000 0.000 0.331 338 D C -0.423 175.875 176.300 -0.002 0.000 1.331 338 D CA -0.637 53.370 54.000 0.013 0.000 0.866 338 D CB 0.191 40.995 40.800 0.008 0.000 1.409 338 D HN -0.226 nan 8.370 nan 0.000 0.486 339 D N -1.073 119.304 120.400 -0.040 0.000 2.221 339 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 339 D C 0.346 176.343 176.300 -0.505 0.000 0.982 339 D CA 1.472 55.323 54.000 -0.248 0.000 0.857 339 D CB 0.058 40.690 40.800 -0.280 0.000 0.934 339 D HN 0.367 nan 8.370 nan 0.000 0.475 340 Y N -0.641 119.707 120.300 0.079 0.000 2.682 340 Y HA 0.166 4.716 4.550 -0.000 0.000 0.251 340 Y C 0.438 176.438 175.900 0.167 0.000 1.172 340 Y CA -0.375 57.795 58.100 0.116 0.000 1.186 340 Y CB 0.747 39.285 38.460 0.130 0.000 1.216 340 Y HN -0.196 nan 8.280 nan 0.000 0.540 341 T N -1.822 112.867 114.554 0.226 0.000 2.900 341 T HA 0.909 5.259 4.350 -0.000 0.000 0.303 341 T C -0.832 173.993 174.700 0.208 0.000 1.142 341 T CA -0.815 61.443 62.100 0.265 0.000 1.007 341 T CB 2.152 71.205 68.868 0.308 0.000 1.156 341 T HN 0.067 nan 8.240 nan 0.000 0.490 342 A N 1.327 124.285 122.820 0.230 0.000 2.435 342 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 342 A C -0.372 177.352 177.584 0.233 0.000 1.064 342 A CA -0.907 51.257 52.037 0.211 0.000 0.727 342 A CB 1.816 20.920 19.000 0.173 0.000 1.284 342 A HN 0.938 nan 8.150 nan 0.000 0.415 343 T N 0.887 115.588 114.554 0.245 0.000 2.848 343 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 343 T C 0.035 174.887 174.700 0.253 0.000 0.995 343 T CA -0.125 62.103 62.100 0.213 0.000 0.970 343 T CB 1.736 70.706 68.868 0.168 0.000 0.976 343 T HN 1.178 nan 8.240 nan 0.000 0.441 344 G N 2.350 111.267 108.800 0.195 0.000 2.461 344 G HA2 0.752 4.712 3.960 -0.000 0.000 0.323 344 G HA3 0.752 4.712 3.960 -0.000 0.000 0.323 344 G C -0.935 174.068 174.900 0.173 0.000 1.229 344 G CA -0.680 44.534 45.100 0.190 0.000 0.941 344 G HN 0.739 nan 8.290 nan 0.000 0.477 345 I N 1.098 121.781 120.570 0.187 0.000 2.582 345 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 345 I C 0.179 176.372 176.117 0.127 0.000 1.066 345 I CA -1.038 60.357 61.300 0.158 0.000 1.053 345 I CB 2.186 40.291 38.000 0.176 0.000 1.241 345 I HN 0.597 nan 8.210 nan 0.000 0.421 346 A N 3.589 126.475 122.820 0.108 0.000 2.313 346 A HA 1.013 5.333 4.320 -0.000 0.000 0.323 346 A C 0.246 177.870 177.584 0.066 0.000 1.133 346 A CA 0.066 52.153 52.037 0.083 0.000 0.847 346 A CB 1.437 20.485 19.000 0.081 0.000 1.308 346 A HN 1.261 nan 8.150 nan 0.000 0.475 347 G N -0.787 108.041 108.800 0.046 0.000 2.464 347 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 347 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 347 G C -0.025 174.878 174.900 0.005 0.000 1.186 347 G CA -0.154 44.962 45.100 0.027 0.000 1.010 347 G HN 1.436 nan 8.290 nan 0.000 0.585 348 T N 2.097 116.638 114.554 -0.022 0.000 2.784 348 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 348 T C 1.796 176.462 174.700 -0.056 0.000 0.942 348 T CA 1.103 63.178 62.100 -0.043 0.000 1.161 348 T CB 1.077 69.904 68.868 -0.069 0.000 0.885 348 T HN 1.669 nan 8.240 nan 0.000 0.534 349 A N 4.277 127.079 122.820 -0.030 0.000 1.892 349 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 349 A C 2.570 180.127 177.584 -0.046 0.000 1.188 349 A CA 1.971 53.997 52.037 -0.018 0.000 0.631 349 A CB -1.114 17.886 19.000 -0.001 0.000 0.822 349 A HN 0.930 nan 8.150 nan 0.000 0.447 350 A N -0.852 121.929 122.820 -0.064 0.000 1.883 350 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 350 A C 2.252 179.743 177.584 -0.156 0.000 1.186 350 A CA 2.000 53.986 52.037 -0.084 0.000 0.624 350 A CB -0.951 18.005 19.000 -0.073 0.000 0.822 350 A HN 0.474 nan 8.150 nan 0.000 0.444 351 V N -0.308 119.469 119.914 -0.229 0.000 2.453 351 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 351 V C 3.019 178.779 176.094 -0.557 0.000 1.048 351 V CA 1.607 63.633 62.300 -0.456 0.000 1.049 351 V CB -1.252 30.253 31.823 -0.530 0.000 0.672 351 V HN 0.624 nan 8.190 nan 0.000 0.457 352 A N 0.202 122.847 122.820 -0.292 0.000 1.873 352 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 352 A C 2.405 179.944 177.584 -0.076 0.000 1.193 352 A CA 2.423 54.388 52.037 -0.120 0.000 0.629 352 A CB -0.882 18.120 19.000 0.003 0.000 0.826 352 A HN 0.321 nan 8.150 nan 0.000 0.447 353 V N 0.050 119.923 119.914 -0.067 0.000 2.407 353 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 353 V C 2.537 178.559 176.094 -0.120 0.000 1.055 353 V CA 2.332 64.587 62.300 -0.075 0.000 1.049 353 V CB -0.703 31.117 31.823 -0.006 0.000 0.662 353 V HN 0.791 nan 8.190 nan 0.000 0.455 354 E N -0.487 119.643 120.200 -0.117 0.000 2.106 354 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 354 E C 2.178 178.798 176.600 0.033 0.000 0.984 354 E CA 1.091 57.446 56.400 -0.074 0.000 0.806 354 E CB -0.082 29.556 29.700 -0.104 0.000 0.750 354 E HN 0.482 nan 8.360 nan 0.000 0.458 355 F N 1.163 121.048 119.950 -0.108 0.000 2.069 355 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 355 F C 2.511 178.235 175.800 -0.127 0.000 1.113 355 F CA 1.162 59.086 58.000 -0.126 0.000 1.214 355 F CB -1.373 37.532 39.000 -0.158 0.000 0.978 355 F HN 0.123 nan 8.300 nan 0.000 0.474 356 A N -0.284 122.533 122.820 -0.005 0.000 1.883 356 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 356 A C 2.400 179.906 177.584 -0.131 0.000 1.186 356 A CA 1.950 53.876 52.037 -0.184 0.000 0.624 356 A CB -0.849 17.690 19.000 -0.769 0.000 0.822 356 A HN 0.318 nan 8.150 nan 0.000 0.444 357 R N -1.125 119.283 120.500 -0.154 0.000 2.070 357 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 357 R C 2.058 178.349 176.300 -0.015 0.000 1.137 357 R CA 1.709 57.759 56.100 -0.083 0.000 0.945 357 R CB -0.438 29.820 30.300 -0.070 0.000 0.845 357 R HN 0.413 nan 8.270 nan 0.000 0.430 358 L N -0.025 121.211 121.223 0.021 0.000 2.093 358 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 358 L C 1.933 178.842 176.870 0.064 0.000 1.085 358 L CA 1.674 56.535 54.840 0.037 0.000 0.755 358 L CB -0.859 41.235 42.059 0.059 0.000 0.904 358 L HN 0.247 nan 8.230 nan 0.000 0.435 359 Y N 0.147 120.409 120.300 -0.064 0.000 2.145 359 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 359 Y C 2.400 178.267 175.900 -0.054 0.000 1.145 359 Y CA 1.555 59.602 58.100 -0.087 0.000 1.148 359 Y CB -0.713 37.670 38.460 -0.129 0.000 0.981 359 Y HN 0.238 nan 8.280 nan 0.000 0.507 360 A N -0.777 122.003 122.820 -0.066 0.000 1.877 360 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 360 A C 2.429 179.959 177.584 -0.090 0.000 1.186 360 A CA 2.075 54.042 52.037 -0.116 0.000 0.620 360 A CB -1.354 17.626 19.000 -0.033 0.000 0.822 360 A HN 0.304 nan 8.150 nan 0.000 0.443 361 V N 0.074 119.962 119.914 -0.044 0.000 2.287 361 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 361 V C 2.566 178.654 176.094 -0.011 0.000 1.053 361 V CA 2.450 64.738 62.300 -0.020 0.000 1.027 361 V CB -0.717 31.092 31.823 -0.024 0.000 0.646 361 V HN 0.787 nan 8.190 nan 0.000 0.447 362 E N -0.425 119.749 120.200 -0.044 0.000 2.077 362 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 362 E C 2.171 178.777 176.600 0.010 0.000 0.989 362 E CA 1.273 57.666 56.400 -0.013 0.000 0.800 362 E CB -0.054 29.634 29.700 -0.020 0.000 0.746 362 E HN 0.368 nan 8.360 nan 0.000 0.452 363 L N 1.305 122.442 121.223 -0.143 0.000 2.017 363 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 363 L C 2.351 179.233 176.870 0.019 0.000 1.073 363 L CA 1.903 56.661 54.840 -0.136 0.000 0.745 363 L CB -0.832 41.045 42.059 -0.303 0.000 0.894 363 L HN 0.222 nan 8.230 nan 0.000 0.432 364 E N -1.746 118.465 120.200 0.019 0.000 2.150 364 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 364 E C 2.192 178.854 176.600 0.103 0.000 0.985 364 E CA 0.830 57.264 56.400 0.056 0.000 0.814 364 E CB 0.014 29.735 29.700 0.035 0.000 0.752 364 E HN 0.559 nan 8.360 nan 0.000 0.466 365 H N -0.740 118.343 119.070 0.021 0.000 2.319 365 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 365 H C 1.801 177.155 175.328 0.043 0.000 1.092 365 H CA 2.323 58.386 56.048 0.024 0.000 1.302 365 H CB -0.417 29.360 29.762 0.026 0.000 1.373 365 H HN 0.292 nan 8.280 nan 0.000 0.497 366 Y N 1.082 121.398 120.300 0.026 0.000 2.145 366 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 366 Y C 2.723 178.584 175.900 -0.065 0.000 1.145 366 Y CA 2.135 60.212 58.100 -0.040 0.000 1.148 366 Y CB -0.251 38.207 38.460 -0.003 0.000 0.981 366 Y HN 0.393 nan 8.280 nan 0.000 0.507 367 E N 0.130 120.428 120.200 0.163 0.000 2.085 367 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 367 E C 2.047 178.620 176.600 -0.046 0.000 0.994 367 E CA 1.702 58.152 56.400 0.083 0.000 0.801 367 E CB -0.055 29.705 29.700 0.099 0.000 0.743 367 E HN 0.505 nan 8.360 nan 0.000 0.453 368 K N 0.008 120.362 120.400 -0.076 0.000 2.062 368 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 368 K C 2.311 178.805 176.600 -0.178 0.000 1.051 368 K CA 0.821 57.046 56.287 -0.103 0.000 0.941 368 K CB -0.038 32.411 32.500 -0.085 0.000 0.719 368 K HN 0.186 nan 8.250 nan 0.000 0.440 369 L N 0.967 122.014 121.223 -0.294 0.000 2.056 369 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 369 L C 1.918 178.605 176.870 -0.304 0.000 1.078 369 L CA 1.106 55.750 54.840 -0.326 0.000 0.749 369 L CB -0.104 41.689 42.059 -0.443 0.000 0.901 369 L HN 0.140 nan 8.230 nan 0.000 0.433 370 E N -0.713 119.245 120.200 -0.403 0.000 2.472 370 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 370 E C 1.578 178.074 176.600 -0.173 0.000 1.033 370 E CA 0.764 56.950 56.400 -0.356 0.000 0.886 370 E CB 0.691 29.998 29.700 -0.655 0.000 0.944 370 E HN 0.452 nan 8.360 nan 0.000 0.492 371 G N 0.940 109.666 108.800 -0.123 0.000 2.234 371 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 371 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 371 G C 0.267 175.170 174.900 0.004 0.000 0.987 371 G CA 0.548 45.619 45.100 -0.049 0.000 0.625 371 G HN 0.311 nan 8.290 nan 0.000 0.532 372 V N 1.702 121.637 119.914 0.035 0.000 3.049 372 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 372 V C -2.264 173.950 176.094 0.200 0.000 1.148 372 V CA -1.509 60.856 62.300 0.108 0.000 0.990 372 V CB 2.625 34.512 31.823 0.106 0.000 1.039 372 V HN 0.107 nan 8.190 nan 0.000 0.430 373 P HA 0.287 nan 4.420 nan 0.000 0.274 373 P C -0.317 177.085 177.300 0.169 0.000 1.237 373 P CA -0.308 62.912 63.100 0.200 0.000 0.793 373 P CB 0.880 32.670 31.700 0.150 0.000 0.977 374 L N 0.988 122.211 121.223 0.000 0.000 2.483 374 L HA 0.082 4.422 4.340 -0.000 0.000 0.275 374 L C 1.597 178.445 176.870 -0.037 0.000 1.220 374 L CA 0.075 54.782 54.840 -0.222 0.000 0.833 374 L CB -0.134 41.671 42.059 -0.424 0.000 1.102 374 L HN 0.516 nan 8.230 nan 0.000 0.490 375 T N -1.568 112.968 114.554 -0.031 0.000 2.802 375 T HA -0.011 4.339 4.350 -0.000 0.000 0.305 375 T C 0.866 175.591 174.700 0.041 0.000 1.053 375 T CA -0.314 61.834 62.100 0.081 0.000 1.058 375 T CB 0.459 69.353 68.868 0.043 0.000 0.988 375 T HN 0.430 nan 8.240 nan 0.000 0.539 376 F N 1.509 121.447 119.950 -0.021 0.000 2.161 376 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 376 F C 2.576 178.318 175.800 -0.098 0.000 1.089 376 F CA 1.488 59.458 58.000 -0.051 0.000 1.282 376 F CB -1.013 37.952 39.000 -0.058 0.000 1.010 376 F HN 0.766 nan 8.300 nan 0.000 0.485 377 A N 0.019 122.777 122.820 -0.104 0.000 1.933 377 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 377 A C 2.516 179.906 177.584 -0.323 0.000 1.175 377 A CA 1.638 53.528 52.037 -0.246 0.000 0.628 377 A CB -1.746 17.181 19.000 -0.120 0.000 0.814 377 A HN 0.473 nan 8.150 nan 0.000 0.444 378 G N -0.367 108.289 108.800 -0.240 0.000 2.408 378 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 378 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 378 G C 1.660 176.392 174.900 -0.279 0.000 1.150 378 G CA 1.047 45.995 45.100 -0.254 0.000 0.776 378 G HN 0.585 nan 8.290 nan 0.000 0.542 379 K N -0.108 120.104 120.400 -0.314 0.000 2.057 379 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 379 K C 2.400 178.865 176.600 -0.225 0.000 1.049 379 K CA 0.859 56.996 56.287 -0.250 0.000 0.931 379 K CB -0.224 32.093 32.500 -0.305 0.000 0.714 379 K HN 0.309 nan 8.250 nan 0.000 0.440 380 I N 1.437 121.728 120.570 -0.466 0.000 2.179 380 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 380 I C 2.256 178.169 176.117 -0.340 0.000 1.088 380 I CA 1.151 62.200 61.300 -0.420 0.000 1.357 380 I CB -0.341 37.204 38.000 -0.758 0.000 1.051 380 I HN 0.203 nan 8.210 nan 0.000 0.409 381 N N 0.811 119.272 118.700 -0.397 0.000 2.149 381 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 381 N C 1.951 177.386 175.510 -0.124 0.000 1.019 381 N CA 1.338 54.237 53.050 -0.252 0.000 0.857 381 N CB 0.008 38.377 38.487 -0.196 0.000 0.997 381 N HN 0.070 nan 8.380 nan 0.000 0.426 382 R N -0.012 120.425 120.500 -0.106 0.000 2.081 382 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 382 R C 1.913 178.156 176.300 -0.094 0.000 1.131 382 R CA 0.585 56.661 56.100 -0.039 0.000 0.960 382 R CB -1.124 29.193 30.300 0.028 0.000 0.856 382 R HN 0.319 nan 8.270 nan 0.000 0.436 383 L N 0.792 121.882 121.223 -0.221 0.000 2.093 383 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 383 L C 2.164 178.700 176.870 -0.557 0.000 1.085 383 L CA 1.860 56.282 54.840 -0.697 0.000 0.755 383 L CB -0.808 40.563 42.059 -1.147 0.000 0.904 383 L HN 0.117 nan 8.230 nan 0.000 0.435 384 A N -0.337 122.376 122.820 -0.178 0.000 1.902 384 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 384 A C 2.283 179.860 177.584 -0.012 0.000 1.181 384 A CA 2.041 54.135 52.037 0.095 0.000 0.623 384 A CB -0.810 18.400 19.000 0.351 0.000 0.818 384 A HN 0.485 nan 8.150 nan 0.000 0.443 385 I N -1.044 119.500 120.570 -0.044 0.000 2.315 385 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 385 I C 2.700 178.770 176.117 -0.080 0.000 1.117 385 I CA 1.628 62.910 61.300 -0.030 0.000 1.404 385 I CB -0.197 37.793 38.000 -0.018 0.000 1.071 385 I HN 0.456 nan 8.210 nan 0.000 0.419 386 M N 0.305 119.798 119.600 -0.179 0.000 2.117 386 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 386 M C 2.304 178.431 176.300 -0.289 0.000 1.065 386 M CA 1.768 56.929 55.300 -0.231 0.000 1.114 386 M CB 0.037 32.407 32.600 -0.382 0.000 1.361 386 M HN 0.028 nan 8.290 nan 0.000 0.408 387 V N 0.469 120.119 119.914 -0.441 0.000 2.343 387 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 387 V C 2.438 178.532 176.094 -0.001 0.000 1.051 387 V CA 2.126 64.265 62.300 -0.268 0.000 1.036 387 V CB -0.930 30.749 31.823 -0.240 0.000 0.654 387 V HN 0.511 nan 8.190 nan 0.000 0.451 388 R N 1.471 121.969 120.500 -0.002 0.000 2.105 388 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 388 R C 2.172 178.500 176.300 0.047 0.000 1.135 388 R CA 1.902 58.026 56.100 0.039 0.000 0.967 388 R CB -1.361 28.964 30.300 0.042 0.000 0.861 388 R HN 0.454 nan 8.270 nan 0.000 0.442 389 G N -0.651 108.173 108.800 0.040 0.000 2.470 389 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 389 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 389 G C 1.261 176.210 174.900 0.081 0.000 1.121 389 G CA 0.865 45.998 45.100 0.054 0.000 0.766 389 G HN 0.480 nan 8.290 nan 0.000 0.553 390 N N -0.404 118.372 118.700 0.128 0.000 2.270 390 N HA 0.096 4.836 4.740 -0.000 0.000 0.198 390 N C 1.755 177.317 175.510 0.087 0.000 1.117 390 N CA -0.217 52.911 53.050 0.130 0.000 0.845 390 N CB -0.001 38.636 38.487 0.250 0.000 0.980 390 N HN 0.153 nan 8.380 nan 0.000 0.486 391 L N 0.424 121.692 121.223 0.074 0.000 2.046 391 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 391 L C 2.000 178.892 176.870 0.037 0.000 1.077 391 L CA 1.897 56.770 54.840 0.055 0.000 0.747 391 L CB -1.018 41.069 42.059 0.047 0.000 0.896 391 L HN 0.184 nan 8.230 nan 0.000 0.432 392 A N -0.470 122.369 122.820 0.031 0.000 1.902 392 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 392 A C 2.456 180.050 177.584 0.016 0.000 1.181 392 A CA 1.854 53.903 52.037 0.021 0.000 0.623 392 A CB -1.188 17.823 19.000 0.018 0.000 0.818 392 A HN 0.581 nan 8.150 nan 0.000 0.443 393 A N -0.204 122.625 122.820 0.016 0.000 1.933 393 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 393 A C 2.484 180.070 177.584 0.003 0.000 1.175 393 A CA 1.982 54.021 52.037 0.003 0.000 0.628 393 A CB -0.958 18.038 19.000 -0.006 0.000 0.814 393 A HN 1.050 nan 8.150 nan 0.000 0.444 394 A N -0.473 122.356 122.820 0.016 0.000 1.933 394 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 394 A C 2.192 179.784 177.584 0.015 0.000 1.175 394 A CA 1.772 53.820 52.037 0.018 0.000 0.628 394 A CB -0.548 18.477 19.000 0.042 0.000 0.814 394 A HN 0.526 nan 8.150 nan 0.000 0.444 395 M N -0.751 118.858 119.600 0.016 0.000 2.460 395 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 395 M C 1.230 177.534 176.300 0.007 0.000 1.071 395 M CA 0.808 56.115 55.300 0.012 0.000 1.096 395 M CB -0.026 32.582 32.600 0.013 0.000 1.408 395 M HN 0.276 nan 8.290 nan 0.000 0.463 396 Q N -0.402 119.401 119.800 0.004 0.000 2.246 396 Q HA 0.214 4.554 4.340 -0.000 0.000 0.202 396 Q C 1.176 177.174 176.000 -0.004 0.000 0.883 396 Q CA 0.564 56.367 55.803 -0.000 0.000 0.952 396 Q CB 0.533 29.270 28.738 -0.002 0.000 1.078 396 Q HN 0.660 nan 8.270 nan 0.000 0.493 397 G N 0.509 109.308 108.800 -0.002 0.000 2.157 397 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 397 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 397 G C 0.272 175.164 174.900 -0.014 0.000 0.982 397 G CA 0.026 45.123 45.100 -0.005 0.000 0.650 397 G HN 0.316 nan 8.290 nan 0.000 0.527 398 L N 0.483 121.694 121.223 -0.020 0.000 2.791 398 L HA 0.509 4.849 4.340 -0.000 0.000 0.239 398 L C 1.101 177.942 176.870 -0.049 0.000 1.203 398 L CA -0.378 54.437 54.840 -0.042 0.000 1.002 398 L CB 0.328 42.356 42.059 -0.052 0.000 1.295 398 L HN 0.424 nan 8.230 nan 0.000 0.504 399 L N 1.293 122.505 121.223 -0.018 0.000 2.499 399 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 399 L C 0.223 177.093 176.870 -0.001 0.000 1.195 399 L CA 0.235 55.079 54.840 0.006 0.000 0.882 399 L CB 0.308 42.383 42.059 0.026 0.000 1.133 399 L HN 0.187 nan 8.230 nan 0.000 0.483 400 A N 6.488 129.328 122.820 0.033 0.000 2.422 400 A HA 0.742 5.062 4.320 -0.000 0.000 0.302 400 A C -1.379 176.327 177.584 0.204 0.000 1.041 400 A CA -0.592 51.483 52.037 0.063 0.000 0.708 400 A CB 1.077 20.014 19.000 -0.106 0.000 1.257 400 A HN 0.694 nan 8.150 nan 0.000 0.414 401 L N 4.194 125.515 121.223 0.162 0.000 2.343 401 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 401 L C -2.359 174.595 176.870 0.141 0.000 0.996 401 L CA -1.830 53.106 54.840 0.160 0.000 0.831 401 L CB 2.750 44.890 42.059 0.135 0.000 1.232 401 L HN 0.546 nan 8.230 nan 0.000 0.413 402 P HA 0.354 nan 4.420 nan 0.000 0.281 402 P C -1.409 175.985 177.300 0.157 0.000 1.264 402 P CA -0.680 62.434 63.100 0.023 0.000 0.824 402 P CB 2.592 34.131 31.700 -0.268 0.000 1.092 403 L N 2.233 123.554 121.223 0.164 0.000 2.381 403 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 403 L C -1.347 175.656 176.870 0.222 0.000 0.988 403 L CA -0.913 54.069 54.840 0.237 0.000 0.824 403 L CB 1.366 43.535 42.059 0.182 0.000 1.263 403 L HN 0.182 nan 8.230 nan 0.000 0.410 404 L N 5.101 126.511 121.223 0.312 0.000 2.307 404 L HA 0.951 5.291 4.340 -0.000 0.000 0.284 404 L C -0.663 176.386 176.870 0.298 0.000 1.023 404 L CA -0.033 54.981 54.840 0.291 0.000 0.810 404 L CB 1.531 43.804 42.059 0.356 0.000 1.231 404 L HN 0.792 nan 8.230 nan 0.000 0.423 405 A N 3.126 126.115 122.820 0.281 0.000 2.386 405 A HA 0.972 5.292 4.320 -0.000 0.000 0.311 405 A C -0.379 177.378 177.584 0.288 0.000 1.068 405 A CA 0.135 52.322 52.037 0.250 0.000 0.743 405 A CB 1.478 20.595 19.000 0.195 0.000 1.258 405 A HN 1.026 nan 8.150 nan 0.000 0.429 406 G N -0.711 108.215 108.800 0.211 0.000 2.600 406 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 406 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 406 G C -2.166 172.737 174.900 0.003 0.000 1.408 406 G CA -0.424 44.796 45.100 0.200 0.000 0.782 406 G HN 1.070 nan 8.290 nan 0.000 0.482 407 Y N 0.843 121.111 120.300 -0.053 0.000 2.331 407 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 407 Y C -1.005 174.746 175.900 -0.249 0.000 0.960 407 Y CA -0.942 57.083 58.100 -0.125 0.000 1.130 407 Y CB 2.220 40.723 38.460 0.071 0.000 1.164 407 Y HN 0.445 nan 8.280 nan 0.000 0.458 408 D N 6.869 126.827 120.400 -0.736 0.000 2.411 408 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 408 D C 1.331 177.292 176.300 -0.565 0.000 1.156 408 D CA -0.163 53.501 54.000 -0.561 0.000 0.874 408 D CB 0.437 40.928 40.800 -0.516 0.000 1.034 408 D HN 0.737 nan 8.370 nan 0.000 0.502 409 I N 1.480 121.732 120.570 -0.529 0.000 2.423 409 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 409 I C 0.767 176.654 176.117 -0.383 0.000 1.151 409 I CA 1.008 62.020 61.300 -0.482 0.000 1.421 409 I CB -0.269 37.323 38.000 -0.681 0.000 1.079 409 I HN 0.278 nan 8.210 nan 0.000 0.431 410 H N 1.804 120.787 119.070 -0.144 0.000 2.539 410 H HA 0.478 5.034 4.556 -0.000 0.000 0.269 410 H C 1.170 176.433 175.328 -0.109 0.000 0.980 410 H CA 0.094 56.085 56.048 -0.096 0.000 1.152 410 H CB -0.348 29.378 29.762 -0.059 0.000 1.407 410 H HN 0.437 nan 8.280 nan 0.000 0.564 411 A N 1.203 123.959 122.820 -0.106 0.000 2.445 411 A HA 0.182 4.502 4.320 -0.000 0.000 0.242 411 A C 1.596 179.132 177.584 -0.080 0.000 1.075 411 A CA 0.324 52.288 52.037 -0.122 0.000 0.777 411 A CB 0.459 19.313 19.000 -0.243 0.000 1.013 411 A HN 0.419 nan 8.150 nan 0.000 0.493 412 S N 1.033 116.699 115.700 -0.056 0.000 2.343 412 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 412 S C 0.645 175.220 174.600 -0.041 0.000 1.033 412 S CA 1.360 59.539 58.200 -0.035 0.000 1.014 412 S CB -0.462 62.722 63.200 -0.026 0.000 0.915 412 S HN 0.840 nan 8.310 nan 0.000 0.435 413 D N 2.788 123.155 120.400 -0.056 0.000 2.396 413 D HA 0.409 5.049 4.640 -0.000 0.000 0.225 413 D C -2.031 174.226 176.300 -0.073 0.000 1.121 413 D CA -2.649 51.322 54.000 -0.048 0.000 0.853 413 D CB 1.446 42.223 40.800 -0.038 0.000 1.043 413 D HN -0.063 nan 8.370 nan 0.000 0.500 414 P HA -0.177 nan 4.420 nan 0.000 0.216 414 P C 1.238 178.553 177.300 0.025 0.000 1.150 414 P CA 0.938 64.041 63.100 0.005 0.000 0.843 414 P CB 0.268 32.016 31.700 0.079 0.000 0.787 415 Q N -0.646 119.162 119.800 0.013 0.000 2.226 415 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 415 Q C 1.663 177.645 176.000 -0.030 0.000 0.975 415 Q CA 1.780 57.593 55.803 0.017 0.000 0.866 415 Q CB -0.587 28.163 28.738 0.020 0.000 0.915 415 Q HN 0.363 nan 8.270 nan 0.000 0.440 416 S N -1.864 113.794 115.700 -0.070 0.000 2.602 416 S HA 0.408 4.878 4.470 -0.000 0.000 0.240 416 S C 1.364 175.844 174.600 -0.200 0.000 0.992 416 S CA 0.198 58.336 58.200 -0.103 0.000 0.971 416 S CB 0.660 63.819 63.200 -0.068 0.000 0.855 416 S HN 0.214 nan 8.310 nan 0.000 0.481 417 A N 1.325 123.954 122.820 -0.319 0.000 2.248 417 A HA 0.443 4.763 4.320 -0.000 0.000 0.210 417 A C 1.352 178.551 177.584 -0.641 0.000 1.174 417 A CA 0.435 52.119 52.037 -0.588 0.000 0.750 417 A CB -1.073 17.320 19.000 -1.012 0.000 0.780 417 A HN 0.694 nan 8.150 nan 0.000 0.478 418 G N -0.108 108.467 108.800 -0.376 0.000 2.491 418 G HA2 0.452 4.412 3.960 -0.000 0.000 0.242 418 G HA3 0.452 4.412 3.960 -0.000 0.000 0.242 418 G C -0.091 174.652 174.900 -0.261 0.000 1.266 418 G CA -0.422 44.530 45.100 -0.248 0.000 0.844 418 G HN 0.277 nan 8.290 nan 0.000 0.571 419 R N 0.887 121.234 120.500 -0.254 0.000 2.673 419 R HA 0.484 4.824 4.340 -0.000 0.000 0.281 419 R C -1.054 175.244 176.300 -0.003 0.000 0.991 419 R CA -0.733 55.231 56.100 -0.226 0.000 0.896 419 R CB 2.234 32.135 30.300 -0.665 0.000 1.201 419 R HN 0.474 nan 8.270 nan 0.000 0.457 420 I N 2.113 122.721 120.570 0.063 0.000 2.478 420 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 420 I C -0.674 175.521 176.117 0.130 0.000 1.042 420 I CA -1.020 60.350 61.300 0.117 0.000 1.067 420 I CB 2.443 40.486 38.000 0.072 0.000 1.233 420 I HN 0.099 nan 8.210 nan 0.000 0.431 421 V N 4.568 124.588 119.914 0.176 0.000 2.531 421 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 421 V C -0.034 176.072 176.094 0.020 0.000 1.034 421 V CA -0.574 61.773 62.300 0.077 0.000 0.865 421 V CB 1.907 33.774 31.823 0.074 0.000 0.995 421 V HN 0.841 nan 8.190 nan 0.000 0.424 422 S N 3.606 119.229 115.700 -0.129 0.000 2.638 422 S HA 0.901 5.371 4.470 -0.000 0.000 0.298 422 S C -1.040 173.345 174.600 -0.358 0.000 1.111 422 S CA -0.617 57.553 58.200 -0.049 0.000 1.027 422 S CB 1.725 64.930 63.200 0.008 0.000 1.064 422 S HN 0.363 nan 8.310 nan 0.000 0.525 423 F N 0.505 120.491 119.950 0.060 0.000 2.576 423 F HA 0.491 5.018 4.527 -0.000 0.000 0.313 423 F C -0.153 175.666 175.800 0.032 0.000 1.078 423 F CA -0.801 57.232 58.000 0.055 0.000 0.921 423 F CB 1.918 40.926 39.000 0.014 0.000 1.232 423 F HN 0.763 nan 8.300 nan 0.000 0.459 424 D N 0.768 121.272 120.400 0.174 0.000 2.442 424 D HA 0.530 5.170 4.640 -0.000 0.000 0.254 424 D C 0.731 177.104 176.300 0.122 0.000 1.069 424 D CA -0.658 53.406 54.000 0.107 0.000 1.017 424 D CB 1.000 41.824 40.800 0.039 0.000 1.172 424 D HN 0.522 nan 8.370 nan 0.000 0.561 425 A N -0.219 122.654 122.820 0.088 0.000 2.070 425 A HA 0.114 4.434 4.320 -0.000 0.000 0.220 425 A C 1.928 179.559 177.584 0.078 0.000 1.159 425 A CA 1.716 53.805 52.037 0.086 0.000 0.656 425 A CB -1.105 17.933 19.000 0.064 0.000 0.800 425 A HN 0.682 nan 8.150 nan 0.000 0.453 426 A N -2.008 120.851 122.820 0.064 0.000 2.307 426 A HA 0.443 4.763 4.320 -0.000 0.000 0.218 426 A C 1.652 179.280 177.584 0.073 0.000 1.228 426 A CA 1.055 53.124 52.037 0.053 0.000 0.857 426 A CB -0.773 18.244 19.000 0.029 0.000 0.897 426 A HN 1.803 nan 8.150 nan 0.000 0.495 427 G N -1.647 107.222 108.800 0.114 0.000 2.157 427 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.239 427 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.239 427 G C 0.676 175.712 174.900 0.227 0.000 0.982 427 G CA 0.124 45.330 45.100 0.176 0.000 0.650 427 G HN 1.390 nan 8.290 nan 0.000 0.527 428 G N 0.284 109.146 108.800 0.103 0.000 2.442 428 G HA2 0.503 4.463 3.960 -0.000 0.000 0.249 428 G HA3 0.503 4.463 3.960 -0.000 0.000 0.249 428 G C 0.480 175.354 174.900 -0.044 0.000 1.263 428 G CA 0.194 45.263 45.100 -0.052 0.000 0.846 428 G HN 0.987 nan 8.290 nan 0.000 0.555 429 W N 1.027 122.200 121.300 -0.212 0.000 2.902 429 W HA 0.684 5.344 4.660 -0.000 0.000 0.346 429 W C -1.215 175.098 176.519 -0.344 0.000 1.139 429 W CA -1.591 55.449 57.345 -0.508 0.000 1.139 429 W CB 1.561 30.596 29.460 -0.709 0.000 1.439 429 W HN 0.491 nan 8.180 nan 0.000 0.558 430 N N 0.904 119.532 118.700 -0.120 0.000 2.478 430 N HA 0.371 5.111 4.740 -0.000 0.000 0.291 430 N C -1.817 173.718 175.510 0.042 0.000 1.090 430 N CA -0.472 52.528 53.050 -0.084 0.000 0.911 430 N CB 1.848 40.242 38.487 -0.156 0.000 1.546 430 N HN 0.450 nan 8.380 nan 0.000 0.500 431 I N 2.065 122.727 120.570 0.153 0.000 2.436 431 I HA 0.125 4.295 4.170 -0.000 0.000 0.289 431 I C 0.442 176.576 176.117 0.029 0.000 1.083 431 I CA -0.312 61.063 61.300 0.124 0.000 1.372 431 I CB 0.564 38.672 38.000 0.180 0.000 1.408 431 I HN 0.502 nan 8.210 nan 0.000 0.516 432 E N 5.976 126.175 120.200 -0.002 0.000 2.384 432 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 432 E C 0.403 176.963 176.600 -0.066 0.000 1.012 432 E CA 0.482 56.847 56.400 -0.058 0.000 0.901 432 E CB 0.571 30.227 29.700 -0.074 0.000 0.967 432 E HN 0.404 nan 8.360 nan 0.000 0.435 433 E N 2.880 123.023 120.200 -0.094 0.000 2.562 433 E HA 0.038 4.388 4.350 -0.000 0.000 0.214 433 E C 0.005 176.537 176.600 -0.112 0.000 0.979 433 E CA 0.092 56.445 56.400 -0.078 0.000 1.002 433 E CB 0.559 30.225 29.700 -0.055 0.000 1.048 433 E HN 0.551 nan 8.360 nan 0.000 0.488 434 E N 0.336 120.414 120.200 -0.204 0.000 2.463 434 E HA 0.149 4.499 4.350 -0.000 0.000 0.193 434 E C 0.935 177.272 176.600 -0.438 0.000 1.041 434 E CA 0.301 56.531 56.400 -0.284 0.000 0.879 434 E CB 0.630 30.118 29.700 -0.353 0.000 0.997 434 E HN 0.327 nan 8.360 nan 0.000 0.478 435 G N 1.172 109.772 108.800 -0.333 0.000 2.284 435 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.230 435 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.230 435 G C -0.093 174.617 174.900 -0.317 0.000 1.021 435 G CA 0.406 45.305 45.100 -0.335 0.000 0.619 435 G HN 0.330 nan 8.290 nan 0.000 0.510 436 Y N -1.766 118.344 120.300 -0.317 0.000 2.689 436 Y HA 0.878 5.428 4.550 -0.000 0.000 0.333 436 Y C -0.684 175.159 175.900 -0.094 0.000 1.208 436 Y CA -1.153 56.837 58.100 -0.183 0.000 1.055 436 Y CB 0.962 39.280 38.460 -0.236 0.000 1.304 436 Y HN 0.459 nan 8.280 nan 0.000 0.455 437 Q N 1.246 121.147 119.800 0.169 0.000 2.630 437 Q HA 0.885 5.225 4.340 -0.000 0.000 0.295 437 Q C -2.049 174.048 176.000 0.161 0.000 0.944 437 Q CA -0.168 55.704 55.803 0.114 0.000 0.766 437 Q CB 2.548 31.309 28.738 0.039 0.000 1.471 437 Q HN 1.426 nan 8.270 nan 0.000 0.416 438 A N 0.397 123.293 122.820 0.126 0.000 2.604 438 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 438 A C -1.451 176.190 177.584 0.094 0.000 1.067 438 A CA 0.012 52.119 52.037 0.116 0.000 0.683 438 A CB 1.145 20.215 19.000 0.117 0.000 1.281 438 A HN 1.254 nan 8.150 nan 0.000 0.407 439 V N -1.283 118.688 119.914 0.096 0.000 2.962 439 V HA 1.040 5.160 4.120 -0.000 0.000 0.313 439 V C 0.264 176.406 176.094 0.081 0.000 1.099 439 V CA -0.052 62.300 62.300 0.087 0.000 0.971 439 V CB 0.932 32.817 31.823 0.104 0.000 1.028 439 V HN 2.914 nan 8.190 nan 0.000 0.430 440 G N 2.071 110.912 108.800 0.068 0.000 2.479 440 G HA2 0.155 4.115 3.960 -0.000 0.000 0.686 440 G HA3 0.155 4.115 3.960 -0.000 0.000 0.686 440 G C 0.450 175.385 174.900 0.058 0.000 1.295 440 G CA 0.300 45.439 45.100 0.065 0.000 0.922 440 G HN 2.240 nan 8.290 nan 0.000 0.582 441 S N -1.196 114.541 115.700 0.061 0.000 2.440 441 S HA 0.112 4.582 4.470 -0.000 0.000 0.238 441 S C 2.078 176.746 174.600 0.112 0.000 1.010 441 S CA 2.010 60.251 58.200 0.069 0.000 0.972 441 S CB 0.003 63.246 63.200 0.072 0.000 0.774 441 S HN 2.141 nan 8.310 nan 0.000 0.501 442 G N 1.049 109.930 108.800 0.137 0.000 3.233 442 G HA2 0.232 4.192 3.960 -0.000 0.000 0.234 442 G HA3 0.232 4.192 3.960 -0.000 0.000 0.234 442 G C 1.265 176.267 174.900 0.170 0.000 1.137 442 G CA 0.316 45.564 45.100 0.246 0.000 0.763 442 G HN 0.643 nan 8.290 nan 0.000 0.549 443 S N 0.478 116.222 115.700 0.074 0.000 2.399 443 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 443 S C 2.137 176.738 174.600 0.001 0.000 1.022 443 S CA 0.674 58.905 58.200 0.052 0.000 0.983 443 S CB -0.198 63.029 63.200 0.045 0.000 0.803 443 S HN 0.080 nan 8.310 nan 0.000 0.480 444 L N 0.512 121.657 121.223 -0.130 0.000 2.109 444 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 444 L C 2.235 178.996 176.870 -0.182 0.000 1.086 444 L CA 1.192 55.904 54.840 -0.214 0.000 0.760 444 L CB -1.558 40.275 42.059 -0.378 0.000 0.910 444 L HN 0.268 nan 8.230 nan 0.000 0.437 445 F N -0.369 119.598 119.950 0.028 0.000 2.186 445 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 445 F C 2.460 178.273 175.800 0.022 0.000 1.090 445 F CA 0.948 58.961 58.000 0.022 0.000 1.307 445 F CB -1.283 37.724 39.000 0.012 0.000 1.019 445 F HN 0.057 nan 8.300 nan 0.000 0.489 446 A N 0.114 123.054 122.820 0.200 0.000 1.873 446 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 446 A C 2.267 179.883 177.584 0.055 0.000 1.186 446 A CA 1.548 53.656 52.037 0.119 0.000 0.616 446 A CB -0.604 18.462 19.000 0.110 0.000 0.823 446 A HN 0.298 nan 8.150 nan 0.000 0.442 447 K N -0.140 120.304 120.400 0.072 0.000 2.097 447 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 447 K C 2.262 178.894 176.600 0.054 0.000 1.050 447 K CA 1.438 57.784 56.287 0.098 0.000 0.938 447 K CB -0.155 32.450 32.500 0.175 0.000 0.718 447 K HN 0.424 nan 8.250 nan 0.000 0.442 448 S N 0.403 116.138 115.700 0.060 0.000 2.423 448 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 448 S C 1.954 176.577 174.600 0.039 0.000 1.014 448 S CA 1.124 59.360 58.200 0.061 0.000 0.965 448 S CB -0.048 63.195 63.200 0.073 0.000 0.785 448 S HN 0.296 nan 8.310 nan 0.000 0.495 449 S N 1.523 117.243 115.700 0.034 0.000 2.357 449 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 449 S C 1.903 176.463 174.600 -0.066 0.000 1.031 449 S CA 0.882 59.093 58.200 0.018 0.000 0.982 449 S CB -0.317 62.914 63.200 0.053 0.000 0.853 449 S HN 0.436 nan 8.310 nan 0.000 0.458 450 M N 1.110 120.592 119.600 -0.197 0.000 2.279 450 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 450 M C 2.286 178.319 176.300 -0.445 0.000 1.062 450 M CA 1.368 56.407 55.300 -0.435 0.000 1.099 450 M CB -0.342 31.711 32.600 -0.911 0.000 1.394 450 M HN 0.323 nan 8.290 nan 0.000 0.426 451 K N 0.572 120.814 120.400 -0.263 0.000 2.103 451 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 451 K C 1.770 178.410 176.600 0.067 0.000 1.048 451 K CA 1.161 57.468 56.287 0.033 0.000 0.930 451 K CB 0.198 32.776 32.500 0.129 0.000 0.716 451 K HN 0.132 nan 8.250 nan 0.000 0.444 452 K N 0.239 120.655 120.400 0.027 0.000 2.262 452 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 452 K C 1.848 178.472 176.600 0.041 0.000 1.049 452 K CA 0.604 56.917 56.287 0.044 0.000 0.979 452 K CB 0.303 32.825 32.500 0.036 0.000 0.773 452 K HN 0.244 nan 8.250 nan 0.000 0.474 453 L N -0.739 120.498 121.223 0.023 0.000 2.554 453 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 453 L C 1.970 178.876 176.870 0.060 0.000 1.104 453 L CA 0.001 54.856 54.840 0.026 0.000 0.866 453 L CB -0.252 41.811 42.059 0.007 0.000 1.047 453 L HN -0.032 nan 8.230 nan 0.000 0.468 454 Y N 1.845 122.112 120.300 -0.054 0.000 2.256 454 Y HA -0.306 4.244 4.550 0.000 0.000 0.288 454 Y C 2.828 178.757 175.900 0.050 0.000 1.155 454 Y CA 1.332 59.434 58.100 0.004 0.000 1.203 454 Y CB -0.231 38.276 38.460 0.079 0.000 0.980 454 Y HN 0.291 nan 8.280 nan 0.000 0.530 455 S N -0.789 114.898 115.700 -0.022 0.000 2.469 455 S HA -0.233 4.236 4.470 -0.000 0.000 0.238 455 S C 1.597 176.123 174.600 -0.123 0.000 0.998 455 S CA 1.326 59.472 58.200 -0.089 0.000 0.957 455 S CB -0.514 62.685 63.200 -0.001 0.000 0.764 455 S HN 0.680 nan 8.310 nan 0.000 0.514 456 Q N 0.572 120.314 119.800 -0.096 0.000 2.432 456 Q HA 0.186 4.526 4.340 -0.000 0.000 0.205 456 Q C -0.155 175.781 176.000 -0.107 0.000 0.945 456 Q CA 0.253 56.009 55.803 -0.079 0.000 0.924 456 Q CB 0.036 28.747 28.738 -0.045 0.000 1.016 456 Q HN 0.405 nan 8.270 nan 0.000 0.503 457 V N 2.608 122.410 119.914 -0.185 0.000 2.341 457 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 457 V C 1.151 177.160 176.094 -0.141 0.000 1.107 457 V CA 0.824 63.025 62.300 -0.165 0.000 1.069 457 V CB 0.093 31.786 31.823 -0.217 0.000 1.177 457 V HN 0.368 nan 8.190 nan 0.000 0.492 458 T N -0.463 114.047 114.554 -0.074 0.000 3.040 458 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 458 T C 0.170 174.883 174.700 0.021 0.000 1.058 458 T CA 0.290 62.370 62.100 -0.034 0.000 0.988 458 T CB 0.037 68.882 68.868 -0.037 0.000 0.993 458 T HN 0.734 nan 8.240 nan 0.000 0.519 459 D N -1.647 118.750 120.400 -0.004 0.000 2.738 459 D HA 0.440 5.080 4.640 -0.000 0.000 0.308 459 D C 1.149 177.174 176.300 -0.459 0.000 1.311 459 D CA -0.470 53.509 54.000 -0.035 0.000 0.799 459 D CB 0.189 40.951 40.800 -0.063 0.000 1.332 459 D HN -0.097 nan 8.370 nan 0.000 0.441 460 G N -0.805 107.371 108.800 -1.040 0.000 2.432 460 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 460 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 460 G C 0.976 175.501 174.900 -0.626 0.000 1.135 460 G CA 1.268 45.383 45.100 -1.643 0.000 0.767 460 G HN 0.593 nan 8.290 nan 0.000 0.550 461 D N 0.418 120.608 120.400 -0.350 0.000 2.137 461 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 461 D C 2.817 179.025 176.300 -0.153 0.000 0.970 461 D CA 1.451 55.331 54.000 -0.200 0.000 0.837 461 D CB 0.043 40.762 40.800 -0.134 0.000 0.981 461 D HN 0.351 nan 8.370 nan 0.000 0.475 462 S N -0.971 114.642 115.700 -0.144 0.000 2.428 462 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 462 S C 2.234 176.791 174.600 -0.072 0.000 1.014 462 S CA 0.787 58.932 58.200 -0.092 0.000 0.957 462 S CB -0.651 62.502 63.200 -0.078 0.000 0.784 462 S HN 0.279 nan 8.310 nan 0.000 0.499 463 G N 2.170 110.909 108.800 -0.103 0.000 2.418 463 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 463 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 463 G C 1.353 176.258 174.900 0.008 0.000 1.158 463 G CA 0.982 46.080 45.100 -0.004 0.000 0.771 463 G HN 0.476 nan 8.290 nan 0.000 0.545 464 L N 0.652 121.841 121.223 -0.057 0.000 2.083 464 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 464 L C 2.687 179.550 176.870 -0.012 0.000 1.083 464 L CA 2.220 57.046 54.840 -0.023 0.000 0.752 464 L CB -0.547 41.478 42.059 -0.056 0.000 0.899 464 L HN 0.265 nan 8.230 nan 0.000 0.433 465 R N -1.072 119.408 120.500 -0.033 0.000 2.075 465 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 465 R C 2.056 178.353 176.300 -0.006 0.000 1.126 465 R CA 1.777 57.859 56.100 -0.029 0.000 0.963 465 R CB -0.332 29.941 30.300 -0.046 0.000 0.858 465 R HN 0.338 nan 8.270 nan 0.000 0.435 466 V N 1.301 121.218 119.914 0.005 0.000 2.343 466 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 466 V C 2.522 178.642 176.094 0.043 0.000 1.051 466 V CA 1.886 64.200 62.300 0.024 0.000 1.036 466 V CB -0.717 31.132 31.823 0.043 0.000 0.654 466 V HN 0.571 nan 8.190 nan 0.000 0.451 467 A N -0.187 122.668 122.820 0.059 0.000 1.908 467 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 467 A C 2.382 180.010 177.584 0.074 0.000 1.181 467 A CA 2.280 54.361 52.037 0.074 0.000 0.627 467 A CB -0.736 18.316 19.000 0.087 0.000 0.818 467 A HN 0.355 nan 8.150 nan 0.000 0.445 468 V N -0.178 119.773 119.914 0.062 0.000 2.427 468 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 468 V C 2.478 178.634 176.094 0.104 0.000 1.051 468 V CA 2.269 64.617 62.300 0.079 0.000 1.048 468 V CB -0.667 31.186 31.823 0.049 0.000 0.666 468 V HN 0.784 nan 8.190 nan 0.000 0.456 469 E N 0.147 120.388 120.200 0.067 0.000 2.152 469 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 469 E C 2.214 178.894 176.600 0.133 0.000 0.983 469 E CA 1.049 57.498 56.400 0.081 0.000 0.818 469 E CB -0.168 29.543 29.700 0.019 0.000 0.758 469 E HN 0.573 nan 8.360 nan 0.000 0.467 470 A N 0.907 123.782 122.820 0.092 0.000 1.898 470 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 470 A C 2.139 179.792 177.584 0.114 0.000 1.181 470 A CA 0.927 53.015 52.037 0.084 0.000 0.620 470 A CB -0.562 18.463 19.000 0.043 0.000 0.819 470 A HN 0.302 nan 8.150 nan 0.000 0.442 471 L N -2.231 119.065 121.223 0.121 0.000 2.093 471 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 471 L C 2.566 179.506 176.870 0.116 0.000 1.085 471 L CA 1.622 56.530 54.840 0.113 0.000 0.755 471 L CB -0.574 41.552 42.059 0.112 0.000 0.904 471 L HN 0.594 nan 8.230 nan 0.000 0.435 472 Y N 1.019 121.341 120.300 0.036 0.000 2.181 472 Y HA -0.290 4.260 4.550 -0.000 0.000 0.288 472 Y C 2.373 178.276 175.900 0.006 0.000 1.146 472 Y CA 1.748 59.862 58.100 0.023 0.000 1.164 472 Y CB -0.089 38.386 38.460 0.025 0.000 0.982 472 Y HN 0.212 nan 8.280 nan 0.000 0.515 473 D N -0.143 120.352 120.400 0.158 0.000 2.178 473 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 473 D C 2.229 178.506 176.300 -0.037 0.000 0.974 473 D CA 1.218 55.252 54.000 0.057 0.000 0.841 473 D CB -0.335 40.534 40.800 0.115 0.000 0.953 473 D HN 0.491 nan 8.370 nan 0.000 0.478 474 A N 1.371 124.210 122.820 0.031 0.000 1.858 474 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 474 A C 2.360 179.895 177.584 -0.082 0.000 1.190 474 A CA 2.210 54.286 52.037 0.063 0.000 0.617 474 A CB -0.726 18.344 19.000 0.115 0.000 0.827 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.477 122.268 122.820 -0.125 0.000 1.972 475 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 475 A C 1.827 179.247 177.584 -0.274 0.000 1.169 475 A CA 2.102 54.028 52.037 -0.185 0.000 0.635 475 A CB -0.634 18.244 19.000 -0.204 0.000 0.810 475 A HN 0.486 nan 8.150 nan 0.000 0.446 476 D N -0.402 119.785 120.400 -0.356 0.000 2.178 476 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 476 D C 0.952 177.054 176.300 -0.331 0.000 0.980 476 D CA 1.322 55.117 54.000 -0.342 0.000 0.842 476 D CB -0.024 40.591 40.800 -0.309 0.000 0.948 476 D HN 0.418 nan 8.370 nan 0.000 0.472 477 D N -0.971 119.144 120.400 -0.476 0.000 2.454 477 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 477 D C -0.343 175.584 176.300 -0.621 0.000 1.088 477 D CA 0.072 53.621 54.000 -0.751 0.000 0.855 477 D CB 0.545 40.390 40.800 -1.591 0.000 1.025 477 D HN 0.166 nan 8.370 nan 0.000 0.502 478 D N 0.119 120.315 120.400 -0.340 0.000 2.440 478 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 478 D C 1.225 177.489 176.300 -0.061 0.000 1.084 478 D CA -0.394 53.562 54.000 -0.073 0.000 0.843 478 D CB 1.385 42.261 40.800 0.125 0.000 1.097 478 D HN -0.191 nan 8.370 nan 0.000 0.531 479 S N 2.574 118.246 115.700 -0.047 0.000 2.469 479 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 479 S C 1.748 176.335 174.600 -0.021 0.000 0.998 479 S CA 0.717 58.892 58.200 -0.042 0.000 0.957 479 S CB -0.150 63.031 63.200 -0.032 0.000 0.764 479 S HN 0.443 nan 8.310 nan 0.000 0.514 480 A N 0.608 123.430 122.820 0.003 0.000 2.238 480 A HA 0.332 4.652 4.320 -0.000 0.000 0.208 480 A C 0.895 178.485 177.584 0.010 0.000 1.177 480 A CA 0.266 52.310 52.037 0.011 0.000 0.804 480 A CB -0.248 18.768 19.000 0.028 0.000 0.823 480 A HN 0.448 nan 8.150 nan 0.000 0.482 481 T N 0.481 115.036 114.554 0.002 0.000 2.797 481 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 481 T C 0.341 175.023 174.700 -0.030 0.000 0.991 481 T CA -0.030 62.071 62.100 0.001 0.000 0.979 481 T CB 1.526 70.405 68.868 0.018 0.000 0.943 481 T HN 0.313 nan 8.240 nan 0.000 0.444 482 G N 1.755 110.541 108.800 -0.024 0.000 2.370 482 G HA2 0.527 4.487 3.960 -0.000 0.000 0.272 482 G HA3 0.527 4.487 3.960 -0.000 0.000 0.272 482 G C 0.487 175.357 174.900 -0.051 0.000 1.208 482 G CA -0.563 44.511 45.100 -0.043 0.000 0.856 482 G HN 0.858 nan 8.290 nan 0.000 0.500 483 G N 1.790 110.540 108.800 -0.083 0.000 2.588 483 G HA2 0.554 4.514 3.960 -0.000 0.000 0.281 483 G HA3 0.554 4.514 3.960 -0.000 0.000 0.281 483 G C -2.425 172.453 174.900 -0.036 0.000 1.236 483 G CA -1.072 43.977 45.100 -0.084 0.000 0.969 483 G HN 0.521 nan 8.290 nan 0.000 0.504 484 P HA 0.122 nan 4.420 nan 0.000 0.267 484 P C -0.828 176.366 177.300 -0.176 0.000 1.205 484 P CA 0.066 63.155 63.100 -0.019 0.000 0.765 484 P CB 0.802 32.657 31.700 0.258 0.000 0.828 485 D N 3.489 123.645 120.400 -0.407 0.000 2.473 485 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 485 D C 0.662 176.748 176.300 -0.357 0.000 1.089 485 D CA -0.343 53.481 54.000 -0.293 0.000 0.883 485 D CB 0.490 41.145 40.800 -0.241 0.000 1.029 485 D HN -0.026 nan 8.370 nan 0.000 0.517 486 L N 3.700 124.820 121.223 -0.171 0.000 2.141 486 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 486 L C 2.393 179.240 176.870 -0.039 0.000 1.094 486 L CA 0.861 55.668 54.840 -0.056 0.000 0.763 486 L CB -0.553 41.532 42.059 0.043 0.000 0.908 486 L HN 0.341 nan 8.230 nan 0.000 0.437 487 V N -0.534 119.349 119.914 -0.052 0.000 2.307 487 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 487 V C 2.408 178.477 176.094 -0.042 0.000 1.045 487 V CA 1.667 63.947 62.300 -0.033 0.000 1.024 487 V CB -0.483 31.320 31.823 -0.033 0.000 0.651 487 V HN 0.409 nan 8.190 nan 0.000 0.449 488 R N -0.124 120.329 120.500 -0.078 0.000 2.300 488 R HA 0.253 4.593 4.340 -0.000 0.000 0.199 488 R C 1.429 177.683 176.300 -0.078 0.000 0.920 488 R CA 0.624 56.683 56.100 -0.070 0.000 1.046 488 R CB 0.162 30.414 30.300 -0.079 0.000 0.984 488 R HN 0.578 nan 8.270 nan 0.000 0.493 489 G N 2.126 110.848 108.800 -0.129 0.000 2.272 489 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 489 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 489 G C -0.094 174.686 174.900 -0.200 0.000 1.067 489 G CA -0.035 45.017 45.100 -0.080 0.000 0.902 489 G HN 0.242 nan 8.290 nan 0.000 0.500 490 I N -0.531 119.727 120.570 -0.520 0.000 2.406 490 I HA 0.714 4.884 4.170 -0.000 0.000 0.290 490 I C -0.029 175.714 176.117 -0.623 0.000 0.999 490 I CA -0.977 60.116 61.300 -0.345 0.000 1.124 490 I CB 1.271 39.159 38.000 -0.187 0.000 1.289 490 I HN 0.008 nan 8.210 nan 0.000 0.441 491 F N 5.134 125.091 119.950 0.010 0.000 2.640 491 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 491 F C -2.310 173.499 175.800 0.014 0.000 1.077 491 F CA -2.442 55.569 58.000 0.018 0.000 0.965 491 F CB 0.949 39.960 39.000 0.018 0.000 1.351 491 F HN 0.175 nan 8.300 nan 0.000 0.487 492 P HA 0.097 nan 4.420 nan 0.000 0.268 492 P C -0.520 176.845 177.300 0.107 0.000 1.208 492 P CA -0.042 63.133 63.100 0.125 0.000 0.777 492 P CB 0.390 32.166 31.700 0.127 0.000 0.875 493 T N -0.917 113.673 114.554 0.060 0.000 2.944 493 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 493 T C -0.501 174.221 174.700 0.036 0.000 1.010 493 T CA -0.760 61.362 62.100 0.037 0.000 1.025 493 T CB 1.511 70.376 68.868 -0.005 0.000 1.079 493 T HN 0.462 nan 8.240 nan 0.000 0.516 494 A N 0.735 123.573 122.820 0.030 0.000 2.606 494 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 494 A C -1.330 176.277 177.584 0.038 0.000 1.082 494 A CA -0.818 51.243 52.037 0.041 0.000 0.685 494 A CB 1.721 20.748 19.000 0.045 0.000 1.284 494 A HN 0.918 nan 8.150 nan 0.000 0.408 495 V N 1.767 121.716 119.914 0.058 0.000 2.709 495 V HA 0.516 4.635 4.120 -0.000 0.000 0.308 495 V C -0.670 175.478 176.094 0.090 0.000 1.062 495 V CA -0.265 62.073 62.300 0.063 0.000 0.901 495 V CB 1.727 33.595 31.823 0.074 0.000 1.003 495 V HN 0.745 nan 8.190 nan 0.000 0.425 496 I N 5.280 125.899 120.570 0.083 0.000 2.441 496 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 496 I C -0.853 175.332 176.117 0.114 0.000 0.994 496 I CA -0.587 60.790 61.300 0.128 0.000 1.144 496 I CB 1.971 40.034 38.000 0.104 0.000 1.314 496 I HN 0.422 nan 8.210 nan 0.000 0.445 497 I N 5.040 125.704 120.570 0.157 0.000 2.499 497 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 497 I C -1.191 174.962 176.117 0.060 0.000 1.048 497 I CA -0.547 60.811 61.300 0.097 0.000 1.062 497 I CB 1.916 40.004 38.000 0.147 0.000 1.238 497 I HN 0.568 nan 8.210 nan 0.000 0.426 498 D N 4.497 124.828 120.400 -0.116 0.000 2.867 498 D HA 0.429 5.069 4.640 -0.000 0.000 0.308 498 D C 0.782 176.540 176.300 -0.903 0.000 1.202 498 D CA -0.483 53.270 54.000 -0.413 0.000 1.035 498 D CB 0.759 41.489 40.800 -0.118 0.000 1.427 498 D HN 0.372 nan 8.370 nan 0.000 0.570 499 A N -0.557 121.656 122.820 -1.012 0.000 2.024 499 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 499 A C 1.191 178.697 177.584 -0.130 0.000 1.164 499 A CA 1.755 53.397 52.037 -0.659 0.000 0.643 499 A CB -0.771 18.083 19.000 -0.242 0.000 0.806 499 A HN 0.510 nan 8.150 nan 0.000 0.451 500 D N -0.858 119.468 120.400 -0.123 0.000 2.340 500 D HA 0.356 4.996 4.640 -0.000 0.000 0.220 500 D C 1.075 177.298 176.300 -0.128 0.000 1.039 500 D CA 1.255 55.223 54.000 -0.053 0.000 0.866 500 D CB 0.136 40.904 40.800 -0.053 0.000 0.913 500 D HN 0.631 nan 8.370 nan 0.000 0.523 501 G N 0.363 109.032 108.800 -0.219 0.000 2.525 501 G HA2 0.127 4.087 3.960 -0.000 0.000 0.685 501 G HA3 0.127 4.087 3.960 -0.000 0.000 0.685 501 G C -0.673 174.068 174.900 -0.265 0.000 1.290 501 G CA -0.520 44.262 45.100 -0.529 0.000 0.915 501 G HN 0.328 nan 8.290 nan 0.000 0.548 502 A N -0.683 121.983 122.820 -0.256 0.000 2.366 502 A HA 0.868 5.188 4.320 -0.000 0.000 0.272 502 A C 0.645 178.192 177.584 -0.062 0.000 1.135 502 A CA 0.437 52.420 52.037 -0.090 0.000 0.804 502 A CB 0.555 19.529 19.000 -0.043 0.000 1.064 502 A HN 2.391 nan 8.150 nan 0.000 0.499 503 V N 0.085 119.986 119.914 -0.021 0.000 2.925 503 V HA 0.531 4.651 4.120 -0.000 0.000 0.311 503 V C -0.894 175.203 176.094 0.005 0.000 1.104 503 V CA -1.189 61.102 62.300 -0.015 0.000 0.954 503 V CB 1.981 33.791 31.823 -0.021 0.000 1.022 503 V HN 0.731 nan 8.190 nan 0.000 0.427 504 D N 2.256 122.658 120.400 0.003 0.000 2.389 504 D HA 0.364 5.004 4.640 -0.000 0.000 0.247 504 D C -0.046 176.255 176.300 0.002 0.000 1.128 504 D CA 0.181 54.185 54.000 0.006 0.000 0.884 504 D CB 2.117 42.918 40.800 0.002 0.000 1.194 504 D HN 0.527 nan 8.370 nan 0.000 0.441 505 V N 5.188 125.105 119.914 0.005 0.000 2.530 505 V HA 0.148 4.268 4.120 -0.000 0.000 0.282 505 V C -1.689 174.399 176.094 -0.009 0.000 1.048 505 V CA -1.265 61.033 62.300 -0.004 0.000 0.997 505 V CB 1.009 32.830 31.823 -0.003 0.000 0.987 505 V HN 0.448 nan 8.190 nan 0.000 0.477 506 P HA 0.037 nan 4.420 nan 0.000 0.268 506 P C 0.713 177.995 177.300 -0.029 0.000 1.204 506 P CA 0.069 63.157 63.100 -0.020 0.000 0.768 506 P CB 0.903 32.588 31.700 -0.026 0.000 0.842 507 E N 2.688 122.881 120.200 -0.012 0.000 2.147 507 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 507 E C 1.643 178.187 176.600 -0.093 0.000 1.005 507 E CA 2.081 58.476 56.400 -0.009 0.000 0.810 507 E CB -0.057 29.674 29.700 0.051 0.000 0.736 507 E HN 0.563 nan 8.360 nan 0.000 0.460 508 S N 0.223 115.875 115.700 -0.081 0.000 2.382 508 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 508 S C 2.040 176.547 174.600 -0.155 0.000 1.027 508 S CA 1.205 59.334 58.200 -0.119 0.000 0.991 508 S CB -0.345 62.813 63.200 -0.070 0.000 0.823 508 S HN 0.227 nan 8.310 nan 0.000 0.469 509 R N 1.135 121.566 120.500 -0.116 0.000 2.066 509 R HA 0.144 4.484 4.340 -0.000 0.000 0.232 509 R C 2.204 178.411 176.300 -0.156 0.000 1.131 509 R CA 1.626 57.657 56.100 -0.114 0.000 0.955 509 R CB -0.607 29.646 30.300 -0.078 0.000 0.851 509 R HN 0.535 nan 8.270 nan 0.000 0.432 510 I N 0.562 121.034 120.570 -0.163 0.000 2.226 510 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 510 I C 2.431 178.307 176.117 -0.403 0.000 1.100 510 I CA 1.271 62.462 61.300 -0.182 0.000 1.374 510 I CB -0.365 37.592 38.000 -0.073 0.000 1.057 510 I HN 0.313 nan 8.210 nan 0.000 0.413 511 A N 0.626 123.006 122.820 -0.734 0.000 1.908 511 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 511 A C 2.194 179.436 177.584 -0.571 0.000 1.181 511 A CA 1.942 53.188 52.037 -1.318 0.000 0.627 511 A CB -0.622 17.672 19.000 -1.177 0.000 0.818 511 A HN 0.478 nan 8.150 nan 0.000 0.445 512 E N -0.054 119.948 120.200 -0.331 0.000 2.051 512 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 512 E C 1.967 178.475 176.600 -0.153 0.000 0.991 512 E CA 1.288 57.575 56.400 -0.188 0.000 0.799 512 E CB -0.357 29.262 29.700 -0.136 0.000 0.748 512 E HN 0.619 nan 8.360 nan 0.000 0.449 513 L N 0.742 121.873 121.223 -0.152 0.000 2.012 513 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 513 L C 2.618 179.428 176.870 -0.100 0.000 1.073 513 L CA 1.143 55.918 54.840 -0.109 0.000 0.748 513 L CB -0.552 41.453 42.059 -0.089 0.000 0.891 513 L HN 0.175 nan 8.230 nan 0.000 0.431 514 A N 0.073 122.833 122.820 -0.101 0.000 1.877 514 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 514 A C 2.383 179.955 177.584 -0.020 0.000 1.186 514 A CA 1.625 53.656 52.037 -0.010 0.000 0.620 514 A CB -0.522 18.579 19.000 0.168 0.000 0.822 514 A HN 0.312 nan 8.150 nan 0.000 0.443 515 R N -0.612 119.868 120.500 -0.033 0.000 2.096 515 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 515 R C 2.456 178.727 176.300 -0.049 0.000 1.127 515 R CA 1.195 57.288 56.100 -0.011 0.000 0.968 515 R CB -0.448 29.842 30.300 -0.016 0.000 0.861 515 R HN 0.536 nan 8.270 nan 0.000 0.440 516 A N 1.153 123.929 122.820 -0.073 0.000 1.902 516 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 516 A C 2.132 179.654 177.584 -0.103 0.000 1.181 516 A CA 1.188 53.179 52.037 -0.077 0.000 0.623 516 A CB -0.451 18.503 19.000 -0.075 0.000 0.818 516 A HN 0.179 nan 8.150 nan 0.000 0.443 517 I N -0.264 120.219 120.570 -0.145 0.000 2.208 517 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 517 I C 2.311 178.265 176.117 -0.272 0.000 1.097 517 I CA 1.376 62.536 61.300 -0.233 0.000 1.363 517 I CB -0.322 37.468 38.000 -0.349 0.000 1.051 517 I HN 0.320 nan 8.210 nan 0.000 0.413 518 I N 0.476 120.908 120.570 -0.229 0.000 2.179 518 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 518 I C 2.489 178.564 176.117 -0.071 0.000 1.088 518 I CA 1.543 62.758 61.300 -0.141 0.000 1.357 518 I CB -0.414 37.570 38.000 -0.026 0.000 1.051 518 I HN 0.249 nan 8.210 nan 0.000 0.409 519 E N 0.262 120.429 120.200 -0.056 0.000 2.058 519 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 519 E C 2.247 178.822 176.600 -0.041 0.000 0.997 519 E CA 1.749 58.127 56.400 -0.036 0.000 0.801 519 E CB -0.205 29.476 29.700 -0.033 0.000 0.746 519 E HN 0.381 nan 8.360 nan 0.000 0.450 520 S N 0.856 116.520 115.700 -0.060 0.000 2.359 520 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 520 S C 1.922 176.496 174.600 -0.043 0.000 1.038 520 S CA 1.372 59.540 58.200 -0.053 0.000 1.051 520 S CB -0.153 63.006 63.200 -0.068 0.000 0.944 520 S HN 0.171 nan 8.310 nan 0.000 0.433 521 R N 0.545 121.011 120.500 -0.056 0.000 2.237 521 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 521 R C 2.490 178.788 176.300 -0.003 0.000 1.080 521 R CA 1.158 57.243 56.100 -0.026 0.000 0.995 521 R CB -0.441 29.846 30.300 -0.023 0.000 0.875 521 R HN 0.388 nan 8.270 nan 0.000 0.462 522 S N -0.132 115.563 115.700 -0.007 0.000 2.406 522 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 522 S C 1.021 175.621 174.600 0.000 0.000 1.020 522 S CA 0.765 58.967 58.200 0.003 0.000 0.965 522 S CB 0.203 63.404 63.200 0.003 0.000 0.798 522 S HN 0.690 nan 8.310 nan 0.000 0.488 523 G N 0.000 108.796 108.800 -0.006 0.000 5.446 523 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 523 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 523 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925