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 2fhh_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 0.000 174.741 174.700 0.068 0.000 1.109 301 T CA 0.000 62.130 62.100 0.050 0.000 1.349 301 T CB 0.000 68.901 68.868 0.055 0.000 0.612 302 T N 2.941 117.536 114.554 0.068 0.000 3.071 302 T HA 0.580 4.931 4.350 0.000 0.000 0.311 302 T C -0.995 173.754 174.700 0.082 0.000 1.042 302 T CA -0.648 61.502 62.100 0.084 0.000 1.028 302 T CB 0.741 69.666 68.868 0.095 0.000 1.068 302 T HN 0.401 nan 8.240 nan 0.000 0.451 303 I N 2.946 123.569 120.570 0.088 0.000 2.493 303 I HA 0.700 4.871 4.170 0.000 0.000 0.298 303 I C -0.219 175.959 176.117 0.102 0.000 0.998 303 I CA -1.152 60.203 61.300 0.092 0.000 1.137 303 I CB 1.677 39.734 38.000 0.095 0.000 1.310 303 I HN 0.347 nan 8.210 nan 0.000 0.445 304 V N 4.256 124.236 119.914 0.110 0.000 2.841 304 V HA 0.888 5.008 4.120 0.000 0.000 0.310 304 V C -0.779 175.395 176.094 0.133 0.000 1.090 304 V CA -0.431 61.943 62.300 0.123 0.000 0.930 304 V CB 2.183 34.084 31.823 0.129 0.000 1.014 304 V HN 0.947 nan 8.190 nan 0.000 0.425 305 A N 6.058 128.964 122.820 0.143 0.000 2.374 305 A HA 0.930 5.250 4.320 0.000 0.000 0.305 305 A C -1.646 176.044 177.584 0.177 0.000 1.053 305 A CA -0.480 51.650 52.037 0.155 0.000 0.726 305 A CB 1.472 20.560 19.000 0.146 0.000 1.229 305 A HN 0.757 nan 8.150 nan 0.000 0.431 306 L N 1.306 122.654 121.223 0.208 0.000 2.381 306 L HA 0.586 4.926 4.340 0.000 0.000 0.268 306 L C -0.047 176.994 176.870 0.285 0.000 0.997 306 L CA -0.518 54.477 54.840 0.260 0.000 0.818 306 L CB 2.416 44.650 42.059 0.292 0.000 1.310 306 L HN 0.750 nan 8.230 nan 0.000 0.416 307 K N 2.254 122.830 120.400 0.293 0.000 2.235 307 K HA 0.505 4.825 4.320 0.000 0.000 0.266 307 K C -1.506 175.285 176.600 0.318 0.000 0.980 307 K CA -0.508 55.908 56.287 0.215 0.000 0.849 307 K CB 1.071 33.658 32.500 0.146 0.000 1.098 307 K HN 0.473 nan 8.250 nan 0.000 0.445 308 Y N 1.968 122.359 120.300 0.151 0.000 2.633 308 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 308 Y C -2.046 173.902 175.900 0.080 0.000 1.045 308 Y CA -2.535 55.624 58.100 0.100 0.000 1.098 308 Y CB 0.560 39.066 38.460 0.076 0.000 1.296 308 Y HN 0.409 nan 8.280 nan 0.000 0.494 309 P HA -0.219 nan 4.420 nan 0.000 0.215 309 P C 1.477 178.762 177.300 -0.026 0.000 1.163 309 P CA 2.893 66.027 63.100 0.056 0.000 0.894 309 P CB -0.404 31.372 31.700 0.126 0.000 0.791 310 G N -0.992 107.831 108.800 0.037 0.000 2.433 310 G HA2 0.106 4.066 3.960 0.000 0.000 0.216 310 G HA3 0.106 4.066 3.960 0.000 0.000 0.216 310 G C 1.018 175.825 174.900 -0.155 0.000 1.186 310 G CA 1.363 46.485 45.100 0.037 0.000 0.779 310 G HN 0.634 nan 8.290 nan 0.000 0.543 311 G N -1.569 106.688 108.800 -0.904 0.000 2.929 311 G HA2 0.499 4.459 3.960 0.000 0.000 0.123 311 G HA3 0.499 4.459 3.960 0.000 0.000 0.123 311 G C -1.239 173.274 174.900 -0.644 0.000 1.212 311 G CA 0.463 45.308 45.100 -0.426 0.000 1.238 311 G HN 1.092 nan 8.290 nan 0.000 0.617 312 V N -1.947 117.894 119.914 -0.122 0.000 3.007 312 V HA 0.890 5.010 4.120 0.000 0.000 0.311 312 V C -0.950 175.364 176.094 0.367 0.000 1.120 312 V CA -0.983 61.403 62.300 0.143 0.000 0.980 312 V CB 1.386 33.290 31.823 0.134 0.000 1.033 312 V HN 1.336 nan 8.190 nan 0.000 0.429 313 V N 4.993 125.123 119.914 0.360 0.000 2.656 313 V HA 0.843 4.963 4.120 0.000 0.000 0.307 313 V C -0.525 175.689 176.094 0.199 0.000 1.051 313 V CA -0.446 62.013 62.300 0.266 0.000 0.893 313 V CB 1.810 33.766 31.823 0.221 0.000 0.999 313 V HN 1.298 nan 8.190 nan 0.000 0.426 314 M N 7.062 126.759 119.600 0.162 0.000 2.395 314 M HA 0.949 5.429 4.480 0.000 0.000 0.307 314 M C -1.039 175.328 176.300 0.111 0.000 1.091 314 M CA -0.112 55.272 55.300 0.140 0.000 0.919 314 M CB 1.916 34.601 32.600 0.142 0.000 1.662 314 M HN 0.958 nan 8.290 nan 0.000 0.440 315 A N 2.975 125.857 122.820 0.104 0.000 2.488 315 A HA 0.919 5.239 4.320 0.000 0.000 0.298 315 A C -0.834 176.799 177.584 0.082 0.000 1.044 315 A CA -0.335 51.754 52.037 0.085 0.000 0.693 315 A CB 1.652 20.704 19.000 0.087 0.000 1.272 315 A HN 1.151 nan 8.150 nan 0.000 0.402 316 G N 0.958 109.796 108.800 0.064 0.000 2.612 316 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 316 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 316 G C -0.674 174.254 174.900 0.047 0.000 1.336 316 G CA -0.092 45.043 45.100 0.059 0.000 0.953 316 G HN 1.032 nan 8.290 nan 0.000 0.482 317 D N -0.862 119.565 120.400 0.045 0.000 2.314 317 D HA 0.206 4.846 4.640 0.000 0.000 0.252 317 D C 0.919 177.228 176.300 0.014 0.000 1.295 317 D CA -0.315 53.703 54.000 0.030 0.000 0.995 317 D CB 0.559 41.370 40.800 0.018 0.000 1.125 317 D HN 0.443 nan 8.370 nan 0.000 0.537 318 R N -1.400 119.100 120.500 -0.000 0.000 2.590 318 R HA 0.260 4.600 4.340 0.000 0.000 0.410 318 R C -0.002 176.291 176.300 -0.012 0.000 1.010 318 R CA -0.731 55.364 56.100 -0.008 0.000 1.155 318 R CB -0.254 30.038 30.300 -0.012 0.000 1.455 318 R HN 0.251 nan 8.270 nan 0.000 0.567 319 R N 2.134 122.626 120.500 -0.012 0.000 2.490 319 R HA 0.199 4.539 4.340 0.000 0.000 0.280 319 R C -0.619 175.680 176.300 -0.003 0.000 1.077 319 R CA 0.226 56.317 56.100 -0.015 0.000 1.065 319 R CB 0.940 31.228 30.300 -0.021 0.000 1.003 319 R HN 0.171 nan 8.270 nan 0.000 0.470 320 S N 2.387 118.084 115.700 -0.004 0.000 2.672 320 S HA 0.413 4.883 4.470 0.000 0.000 0.291 320 S C -0.962 173.637 174.600 -0.002 0.000 1.145 320 S CA -0.487 57.715 58.200 0.003 0.000 1.013 320 S CB 1.422 64.626 63.200 0.007 0.000 1.017 320 S HN 0.732 nan 8.310 nan 0.000 0.487 321 T N 2.015 116.570 114.554 0.001 0.000 2.932 321 T HA 0.640 4.990 4.350 0.000 0.000 0.289 321 T C -1.163 173.537 174.700 0.001 0.000 1.039 321 T CA -0.444 61.655 62.100 -0.002 0.000 1.024 321 T CB 1.800 70.667 68.868 -0.002 0.000 1.090 321 T HN 0.839 nan 8.240 nan 0.000 0.496 322 Q N 2.482 122.281 119.800 -0.001 0.000 2.483 322 Q HA 0.518 4.858 4.340 0.000 0.000 0.245 322 Q C 0.273 176.273 176.000 -0.001 0.000 0.902 322 Q CA 0.038 55.841 55.803 -0.001 0.000 0.767 322 Q CB 0.459 29.195 28.738 -0.002 0.000 1.341 322 Q HN 1.381 nan 8.270 nan 0.000 0.453 323 G N 3.560 112.360 108.800 0.001 0.000 2.509 323 G HA2 -0.343 3.617 3.960 0.000 0.000 0.259 323 G HA3 -0.343 3.617 3.960 0.000 0.000 0.259 323 G C -0.270 174.629 174.900 -0.000 0.000 1.169 323 G CA 0.035 45.136 45.100 0.000 0.000 0.953 323 G HN 0.936 nan 8.290 nan 0.000 0.563 324 N N 0.015 118.713 118.700 -0.003 0.000 2.635 324 N HA 0.447 5.187 4.740 0.000 0.000 0.307 324 N C 0.009 175.513 175.510 -0.009 0.000 1.433 324 N CA -0.239 52.808 53.050 -0.005 0.000 0.973 324 N CB 0.642 39.125 38.487 -0.005 0.000 1.304 324 N HN 0.497 nan 8.380 nan 0.000 0.507 325 M N 1.889 121.484 119.600 -0.008 0.000 2.106 325 M HA 0.344 4.824 4.480 0.000 0.000 0.288 325 M C -1.296 174.998 176.300 -0.011 0.000 0.941 325 M CA -0.731 54.563 55.300 -0.010 0.000 0.934 325 M CB 1.937 34.532 32.600 -0.007 0.000 1.551 325 M HN 0.091 nan 8.290 nan 0.000 0.437 326 I N 3.231 123.792 120.570 -0.015 0.000 2.598 326 I HA -0.036 4.134 4.170 0.000 0.000 0.284 326 I C 1.083 177.192 176.117 -0.013 0.000 1.140 326 I CA 0.782 62.072 61.300 -0.017 0.000 1.420 326 I CB 0.932 38.918 38.000 -0.023 0.000 1.387 326 I HN 0.743 nan 8.210 nan 0.000 0.553 327 S N 2.899 118.592 115.700 -0.011 0.000 2.847 327 S HA 0.538 5.008 4.470 0.000 0.000 0.254 327 S C 0.228 174.824 174.600 -0.007 0.000 1.039 327 S CA -0.029 58.166 58.200 -0.008 0.000 1.113 327 S CB 0.375 63.572 63.200 -0.005 0.000 1.092 327 S HN 0.824 nan 8.310 nan 0.000 0.620 328 G N 1.346 110.141 108.800 -0.010 0.000 2.755 328 G HA2 0.548 4.509 3.960 0.000 0.000 0.297 328 G HA3 0.548 4.509 3.960 0.000 0.000 0.297 328 G C -0.319 174.571 174.900 -0.017 0.000 1.441 328 G CA -1.021 44.073 45.100 -0.009 0.000 0.964 328 G HN 0.185 nan 8.290 nan 0.000 0.540 329 R N 0.196 120.684 120.500 -0.020 0.000 2.541 329 R HA 0.251 4.591 4.340 0.000 0.000 0.332 329 R C -0.500 175.780 176.300 -0.033 0.000 0.951 329 R CA 0.028 56.108 56.100 -0.033 0.000 1.136 329 R CB 0.967 31.243 30.300 -0.040 0.000 1.449 329 R HN 0.461 nan 8.270 nan 0.000 0.531 330 D N 0.347 120.735 120.400 -0.020 0.000 2.740 330 D HA 0.072 4.712 4.640 0.000 0.000 0.305 330 D C -0.039 176.254 176.300 -0.011 0.000 1.583 330 D CA -0.368 53.623 54.000 -0.015 0.000 0.790 330 D CB -0.109 40.684 40.800 -0.011 0.000 1.187 330 D HN -0.121 nan 8.370 nan 0.000 0.447 331 V N 1.108 121.016 119.914 -0.010 0.000 2.637 331 V HA 0.190 4.310 4.120 0.000 0.000 0.296 331 V C 0.984 177.058 176.094 -0.034 0.000 1.046 331 V CA -0.289 62.007 62.300 -0.007 0.000 1.066 331 V CB 0.624 32.452 31.823 0.008 0.000 0.968 331 V HN 0.076 nan 8.190 nan 0.000 0.483 332 R N 3.969 124.429 120.500 -0.068 0.000 2.296 332 R HA 0.267 4.607 4.340 0.000 0.000 0.327 332 R C 0.412 176.542 176.300 -0.283 0.000 1.137 332 R CA -0.306 55.688 56.100 -0.178 0.000 1.020 332 R CB 0.480 30.639 30.300 -0.234 0.000 1.110 332 R HN 0.665 nan 8.270 nan 0.000 0.499 333 K N 0.732 121.032 120.400 -0.166 0.000 2.426 333 K HA 0.101 4.421 4.320 0.000 0.000 0.193 333 K C 0.249 176.792 176.600 -0.096 0.000 1.028 333 K CA 0.374 56.618 56.287 -0.072 0.000 1.047 333 K CB 0.722 33.236 32.500 0.022 0.000 0.821 333 K HN 0.152 nan 8.250 nan 0.000 0.513 334 V N 1.907 121.669 119.914 -0.253 0.000 2.409 334 V HA 0.293 4.413 4.120 0.000 0.000 0.291 334 V C -1.163 174.786 176.094 -0.243 0.000 1.020 334 V CA -0.888 61.343 62.300 -0.115 0.000 0.848 334 V CB 0.670 32.480 31.823 -0.022 0.000 0.990 334 V HN 0.038 nan 8.190 nan 0.000 0.430 335 Y N 3.857 124.197 120.300 0.067 0.000 2.485 335 Y HA 0.611 5.161 4.550 0.000 0.000 0.345 335 Y C 0.224 176.163 175.900 0.065 0.000 0.998 335 Y CA -1.096 57.041 58.100 0.062 0.000 1.059 335 Y CB 1.780 40.279 38.460 0.065 0.000 1.234 335 Y HN 0.441 nan 8.280 nan 0.000 0.461 336 I N 2.794 123.490 120.570 0.210 0.000 2.269 336 I HA 0.094 4.264 4.170 0.000 0.000 0.293 336 I C 0.548 176.733 176.117 0.113 0.000 1.106 336 I CA 0.084 61.463 61.300 0.132 0.000 1.248 336 I CB 0.649 38.694 38.000 0.076 0.000 1.444 336 I HN 0.822 nan 8.210 nan 0.000 0.497 337 T N 2.957 117.574 114.554 0.105 0.000 2.812 337 T HA -0.063 4.287 4.350 0.000 0.000 0.264 337 T C 0.452 175.128 174.700 -0.040 0.000 1.042 337 T CA 0.978 63.094 62.100 0.028 0.000 1.140 337 T CB -0.201 68.684 68.868 0.028 0.000 0.870 337 T HN 0.766 nan 8.240 nan 0.000 0.445 338 D N -0.295 120.097 120.400 -0.014 0.000 2.895 338 D HA 0.209 4.849 4.640 0.000 0.000 0.320 338 D C -0.182 176.104 176.300 -0.024 0.000 1.249 338 D CA -0.634 53.352 54.000 -0.022 0.000 0.997 338 D CB -0.011 40.771 40.800 -0.029 0.000 1.430 338 D HN -0.251 nan 8.370 nan 0.000 0.558 339 D N -1.225 119.129 120.400 -0.076 0.000 2.228 339 D HA -0.126 4.514 4.640 0.000 0.000 0.203 339 D C 0.515 176.556 176.300 -0.432 0.000 0.988 339 D CA 1.540 55.377 54.000 -0.272 0.000 0.864 339 D CB -0.181 40.392 40.800 -0.380 0.000 0.928 339 D HN 0.415 nan 8.370 nan 0.000 0.469 340 Y N -0.901 119.454 120.300 0.091 0.000 2.641 340 Y HA 0.244 4.794 4.550 0.000 0.000 0.248 340 Y C -0.027 175.987 175.900 0.191 0.000 1.170 340 Y CA -0.248 57.939 58.100 0.145 0.000 1.201 340 Y CB 1.006 39.581 38.460 0.191 0.000 1.232 340 Y HN -0.261 nan 8.280 nan 0.000 0.537 341 T N 0.536 115.236 114.554 0.243 0.000 2.879 341 T HA 0.776 5.126 4.350 0.000 0.000 0.290 341 T C -0.447 174.360 174.700 0.179 0.000 0.993 341 T CA -0.719 61.522 62.100 0.234 0.000 0.975 341 T CB 1.776 70.749 68.868 0.174 0.000 0.981 341 T HN 0.120 nan 8.240 nan 0.000 0.439 342 A N 2.088 125.029 122.820 0.201 0.000 2.337 342 A HA 0.870 5.190 4.320 0.000 0.000 0.329 342 A C -0.027 177.674 177.584 0.194 0.000 1.146 342 A CA -0.823 51.324 52.037 0.183 0.000 0.800 342 A CB 1.587 20.685 19.000 0.164 0.000 1.220 342 A HN 0.723 nan 8.150 nan 0.000 0.472 343 T N 0.963 115.639 114.554 0.204 0.000 2.879 343 T HA 0.634 4.984 4.350 0.000 0.000 0.290 343 T C 0.027 174.853 174.700 0.210 0.000 0.993 343 T CA 0.206 62.409 62.100 0.171 0.000 0.975 343 T CB 0.870 69.817 68.868 0.132 0.000 0.981 343 T HN 1.268 nan 8.240 nan 0.000 0.439 344 G N 3.267 112.159 108.800 0.155 0.000 2.432 344 G HA2 0.715 4.675 3.960 0.000 0.000 0.331 344 G HA3 0.715 4.675 3.960 0.000 0.000 0.331 344 G C -1.109 173.870 174.900 0.133 0.000 1.170 344 G CA -0.876 44.323 45.100 0.164 0.000 0.943 344 G HN 0.838 nan 8.290 nan 0.000 0.483 345 I N -0.941 119.724 120.570 0.160 0.000 2.571 345 I HA 0.777 4.947 4.170 0.000 0.000 0.289 345 I C -0.064 176.132 176.117 0.132 0.000 1.115 345 I CA -1.754 59.633 61.300 0.144 0.000 1.045 345 I CB 1.564 39.679 38.000 0.191 0.000 1.238 345 I HN 0.687 nan 8.210 nan 0.000 0.424 346 A N 3.403 126.290 122.820 0.111 0.000 2.354 346 A HA 1.071 5.391 4.320 0.000 0.000 0.321 346 A C 0.522 178.157 177.584 0.085 0.000 1.125 346 A CA -0.051 52.041 52.037 0.092 0.000 0.799 346 A CB 0.926 19.975 19.000 0.083 0.000 1.293 346 A HN 2.230 nan 8.150 nan 0.000 0.452 347 G N -0.476 108.362 108.800 0.065 0.000 2.601 347 G HA2 -0.031 3.929 3.960 0.000 0.000 0.224 347 G HA3 -0.031 3.929 3.960 0.000 0.000 0.224 347 G C 0.068 174.988 174.900 0.033 0.000 1.171 347 G CA -0.059 45.070 45.100 0.049 0.000 1.009 347 G HN 1.405 nan 8.290 nan 0.000 0.589 348 T N 2.353 116.916 114.554 0.014 0.000 2.751 348 T HA 0.497 4.847 4.350 0.000 0.000 0.290 348 T C 1.750 176.440 174.700 -0.016 0.000 0.919 348 T CA 1.098 63.193 62.100 -0.009 0.000 1.136 348 T CB 1.040 69.889 68.868 -0.033 0.000 0.875 348 T HN 1.582 nan 8.240 nan 0.000 0.532 349 A N 4.574 127.394 122.820 -0.002 0.000 1.869 349 A HA -0.137 4.183 4.320 0.000 0.000 0.218 349 A C 2.610 180.184 177.584 -0.017 0.000 1.203 349 A CA 2.139 54.181 52.037 0.008 0.000 0.638 349 A CB -1.246 17.762 19.000 0.013 0.000 0.831 349 A HN 0.939 nan 8.150 nan 0.000 0.450 350 A N -0.955 121.841 122.820 -0.039 0.000 1.927 350 A HA -0.084 4.236 4.320 0.000 0.000 0.220 350 A C 2.254 179.768 177.584 -0.117 0.000 1.185 350 A CA 2.341 54.341 52.037 -0.063 0.000 0.639 350 A CB -1.009 17.953 19.000 -0.064 0.000 0.820 350 A HN 0.584 nan 8.150 nan 0.000 0.451 351 V N -0.606 119.208 119.914 -0.168 0.000 2.346 351 V HA -0.100 4.021 4.120 0.000 0.000 0.244 351 V C 2.998 178.890 176.094 -0.337 0.000 1.037 351 V CA 1.530 63.623 62.300 -0.345 0.000 1.029 351 V CB -1.472 30.094 31.823 -0.428 0.000 0.663 351 V HN 0.614 nan 8.190 nan 0.000 0.454 352 A N 0.537 123.285 122.820 -0.121 0.000 1.884 352 A HA -0.222 4.098 4.320 0.000 0.000 0.219 352 A C 2.423 180.023 177.584 0.027 0.000 1.197 352 A CA 2.575 54.639 52.037 0.044 0.000 0.637 352 A CB -0.997 18.063 19.000 0.099 0.000 0.827 352 A HN 0.321 nan 8.150 nan 0.000 0.450 353 V N 0.180 120.097 119.914 0.006 0.000 2.282 353 V HA -0.314 3.806 4.120 0.000 0.000 0.249 353 V C 2.610 178.636 176.094 -0.112 0.000 1.057 353 V CA 2.496 64.778 62.300 -0.029 0.000 1.032 353 V CB -0.790 31.047 31.823 0.024 0.000 0.645 353 V HN 0.799 nan 8.190 nan 0.000 0.447 354 E N -0.642 119.494 120.200 -0.108 0.000 2.106 354 E HA -0.200 4.150 4.350 0.000 0.000 0.192 354 E C 2.211 178.793 176.600 -0.030 0.000 0.984 354 E CA 1.136 57.473 56.400 -0.105 0.000 0.806 354 E CB -0.115 29.492 29.700 -0.154 0.000 0.750 354 E HN 0.475 nan 8.360 nan 0.000 0.458 355 F N 1.395 121.275 119.950 -0.116 0.000 2.025 355 F HA -0.201 4.326 4.527 0.000 0.000 0.297 355 F C 2.577 178.291 175.800 -0.143 0.000 1.132 355 F CA 1.222 59.143 58.000 -0.132 0.000 1.191 355 F CB -1.409 37.500 39.000 -0.152 0.000 0.963 355 F HN 0.118 nan 8.300 nan 0.000 0.481 356 A N -0.071 122.737 122.820 -0.021 0.000 1.869 356 A HA -0.296 4.024 4.320 0.000 0.000 0.218 356 A C 2.440 179.919 177.584 -0.175 0.000 1.203 356 A CA 2.303 54.192 52.037 -0.246 0.000 0.638 356 A CB -1.088 17.341 19.000 -0.951 0.000 0.831 356 A HN 0.346 nan 8.150 nan 0.000 0.450 357 R N -1.051 119.323 120.500 -0.210 0.000 2.094 357 R HA -0.196 4.144 4.340 0.000 0.000 0.239 357 R C 2.117 178.395 176.300 -0.036 0.000 1.137 357 R CA 2.034 58.065 56.100 -0.114 0.000 0.943 357 R CB -0.471 29.774 30.300 -0.091 0.000 0.850 357 R HN 0.464 nan 8.270 nan 0.000 0.433 358 L N 0.018 121.246 121.223 0.007 0.000 2.027 358 L HA -0.163 4.177 4.340 0.000 0.000 0.206 358 L C 2.048 178.960 176.870 0.070 0.000 1.074 358 L CA 1.732 56.594 54.840 0.036 0.000 0.745 358 L CB -1.137 40.963 42.059 0.068 0.000 0.898 358 L HN 0.219 nan 8.230 nan 0.000 0.433 359 Y N 0.730 120.994 120.300 -0.061 0.000 2.081 359 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 359 Y C 2.476 178.333 175.900 -0.072 0.000 1.163 359 Y CA 1.832 59.876 58.100 -0.093 0.000 1.135 359 Y CB -1.009 37.362 38.460 -0.148 0.000 0.970 359 Y HN 0.276 nan 8.280 nan 0.000 0.498 360 A N -0.412 122.341 122.820 -0.112 0.000 1.903 360 A HA -0.261 4.059 4.320 0.000 0.000 0.219 360 A C 2.373 179.884 177.584 -0.121 0.000 1.191 360 A CA 2.980 54.919 52.037 -0.163 0.000 0.638 360 A CB -1.478 17.481 19.000 -0.069 0.000 0.823 360 A HN 0.360 nan 8.150 nan 0.000 0.451 361 V N -0.336 119.541 119.914 -0.062 0.000 2.407 361 V HA -0.260 3.860 4.120 0.000 0.000 0.248 361 V C 2.429 178.514 176.094 -0.015 0.000 1.055 361 V CA 2.246 64.529 62.300 -0.029 0.000 1.049 361 V CB -0.917 30.888 31.823 -0.029 0.000 0.662 361 V HN 0.736 nan 8.190 nan 0.000 0.455 362 E N 0.370 120.543 120.200 -0.046 0.000 2.038 362 E HA -0.206 4.145 4.350 0.000 0.000 0.195 362 E C 2.271 178.875 176.600 0.007 0.000 1.000 362 E CA 1.555 57.947 56.400 -0.014 0.000 0.803 362 E CB -0.141 29.558 29.700 -0.002 0.000 0.750 362 E HN 0.531 nan 8.360 nan 0.000 0.448 363 L N 0.646 121.775 121.223 -0.156 0.000 1.970 363 L HA -0.237 4.103 4.340 0.000 0.000 0.212 363 L C 2.782 179.651 176.870 -0.001 0.000 1.071 363 L CA 1.848 56.599 54.840 -0.149 0.000 0.751 363 L CB -0.736 41.129 42.059 -0.323 0.000 0.889 363 L HN 0.340 nan 8.230 nan 0.000 0.432 364 E N -0.679 119.515 120.200 -0.011 0.000 2.097 364 E HA -0.307 4.043 4.350 0.000 0.000 0.196 364 E C 2.228 178.875 176.600 0.079 0.000 1.000 364 E CA 1.329 57.747 56.400 0.030 0.000 0.804 364 E CB -0.117 29.592 29.700 0.015 0.000 0.740 364 E HN 0.477 nan 8.360 nan 0.000 0.454 365 H N -0.875 118.199 119.070 0.006 0.000 2.352 365 H HA -0.200 4.356 4.556 0.000 0.000 0.299 365 H C 1.994 177.345 175.328 0.038 0.000 1.097 365 H CA 1.943 58.001 56.048 0.016 0.000 1.311 365 H CB -0.184 29.590 29.762 0.019 0.000 1.377 365 H HN 0.326 nan 8.280 nan 0.000 0.504 366 Y N 1.501 121.817 120.300 0.026 0.000 2.181 366 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 366 Y C 2.780 178.643 175.900 -0.061 0.000 1.146 366 Y CA 2.029 60.112 58.100 -0.029 0.000 1.164 366 Y CB -0.213 38.241 38.460 -0.010 0.000 0.982 366 Y HN 0.298 nan 8.280 nan 0.000 0.515 367 E N 0.294 120.564 120.200 0.116 0.000 2.023 367 E HA -0.258 4.092 4.350 0.000 0.000 0.196 367 E C 2.095 178.647 176.600 -0.080 0.000 1.003 367 E CA 1.853 58.276 56.400 0.037 0.000 0.809 367 E CB -0.116 29.621 29.700 0.062 0.000 0.755 367 E HN 0.439 nan 8.360 nan 0.000 0.449 368 K N 0.013 120.360 120.400 -0.087 0.000 2.152 368 K HA -0.161 4.159 4.320 0.000 0.000 0.206 368 K C 2.236 178.727 176.600 -0.182 0.000 1.048 368 K CA 1.075 57.292 56.287 -0.116 0.000 0.933 368 K CB -0.075 32.362 32.500 -0.104 0.000 0.721 368 K HN 0.247 nan 8.250 nan 0.000 0.447 369 L N 0.604 121.661 121.223 -0.277 0.000 2.071 369 L HA -0.112 4.229 4.340 0.000 0.000 0.201 369 L C 2.126 178.819 176.870 -0.295 0.000 1.076 369 L CA 0.954 55.611 54.840 -0.306 0.000 0.755 369 L CB -0.078 41.751 42.059 -0.384 0.000 0.915 369 L HN 0.081 nan 8.230 nan 0.000 0.445 370 E N -0.333 119.607 120.200 -0.434 0.000 2.385 370 E HA 0.043 4.393 4.350 0.000 0.000 0.194 370 E C 1.519 177.993 176.600 -0.211 0.000 1.013 370 E CA 0.844 57.009 56.400 -0.392 0.000 0.866 370 E CB 0.354 29.628 29.700 -0.710 0.000 0.832 370 E HN 0.509 nan 8.360 nan 0.000 0.500 371 G N 0.418 109.118 108.800 -0.166 0.000 2.175 371 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 371 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 371 G C 0.185 175.072 174.900 -0.021 0.000 0.982 371 G CA 0.344 45.399 45.100 -0.075 0.000 0.641 371 G HN 0.158 nan 8.290 nan 0.000 0.527 372 V N 1.977 121.890 119.914 -0.001 0.000 2.808 372 V HA 0.581 4.701 4.120 0.000 0.000 0.308 372 V C -2.037 174.158 176.094 0.167 0.000 1.099 372 V CA -1.351 60.995 62.300 0.077 0.000 0.920 372 V CB 2.710 34.585 31.823 0.087 0.000 1.014 372 V HN 0.142 nan 8.190 nan 0.000 0.425 373 P HA 0.173 nan 4.420 nan 0.000 0.270 373 P C -0.293 177.067 177.300 0.100 0.000 1.223 373 P CA -0.133 63.052 63.100 0.143 0.000 0.785 373 P CB 0.894 32.654 31.700 0.101 0.000 0.923 374 L N 1.000 122.197 121.223 -0.043 0.000 2.483 374 L HA 0.069 4.409 4.340 0.000 0.000 0.275 374 L C 1.270 178.048 176.870 -0.154 0.000 1.220 374 L CA 0.005 54.694 54.840 -0.252 0.000 0.833 374 L CB -0.415 41.397 42.059 -0.411 0.000 1.102 374 L HN 0.427 nan 8.230 nan 0.000 0.490 375 T N 0.224 114.680 114.554 -0.164 0.000 2.856 375 T HA -0.112 4.239 4.350 0.000 0.000 0.329 375 T C 0.803 175.454 174.700 -0.081 0.000 1.094 375 T CA -0.155 61.873 62.100 -0.121 0.000 1.112 375 T CB 0.343 69.154 68.868 -0.095 0.000 1.009 375 T HN 0.442 nan 8.240 nan 0.000 0.550 376 F N 1.343 121.212 119.950 -0.136 0.000 2.171 376 F HA 0.002 4.529 4.527 0.000 0.000 0.300 376 F C 2.437 178.155 175.800 -0.137 0.000 1.090 376 F CA 1.487 59.424 58.000 -0.105 0.000 1.293 376 F CB -0.709 38.242 39.000 -0.081 0.000 1.013 376 F HN 0.687 nan 8.300 nan 0.000 0.486 377 A N 0.249 123.069 122.820 0.001 0.000 1.908 377 A HA -0.092 4.228 4.320 0.000 0.000 0.218 377 A C 2.511 179.953 177.584 -0.236 0.000 1.181 377 A CA 1.741 53.702 52.037 -0.126 0.000 0.627 377 A CB -1.802 17.179 19.000 -0.032 0.000 0.818 377 A HN 0.491 nan 8.150 nan 0.000 0.445 378 G N -0.057 108.623 108.800 -0.201 0.000 2.491 378 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 378 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 378 G C 1.662 176.401 174.900 -0.267 0.000 1.180 378 G CA 1.227 46.186 45.100 -0.235 0.000 0.774 378 G HN 0.605 nan 8.290 nan 0.000 0.562 379 K N 0.070 120.284 120.400 -0.311 0.000 2.032 379 K HA -0.035 4.285 4.320 0.000 0.000 0.209 379 K C 2.454 178.905 176.600 -0.249 0.000 1.048 379 K CA 1.206 57.329 56.287 -0.273 0.000 0.927 379 K CB -0.321 31.951 32.500 -0.380 0.000 0.712 379 K HN 0.343 nan 8.250 nan 0.000 0.441 380 I N 1.507 121.795 120.570 -0.471 0.000 2.118 380 I HA -0.339 3.831 4.170 0.000 0.000 0.241 380 I C 2.339 178.219 176.117 -0.394 0.000 1.070 380 I CA 1.253 62.267 61.300 -0.477 0.000 1.327 380 I CB -0.525 36.968 38.000 -0.845 0.000 1.034 380 I HN 0.245 nan 8.210 nan 0.000 0.405 381 N N 1.013 119.478 118.700 -0.391 0.000 2.036 381 N HA -0.208 4.532 4.740 0.000 0.000 0.195 381 N C 1.908 177.350 175.510 -0.112 0.000 1.037 381 N CA 1.593 54.514 53.050 -0.215 0.000 0.855 381 N CB -0.094 38.311 38.487 -0.136 0.000 1.033 381 N HN 0.087 nan 8.380 nan 0.000 0.423 382 R N 0.712 121.153 120.500 -0.099 0.000 2.094 382 R HA -0.093 4.247 4.340 0.000 0.000 0.239 382 R C 2.291 178.518 176.300 -0.120 0.000 1.137 382 R CA 0.712 56.789 56.100 -0.039 0.000 0.943 382 R CB -1.473 28.859 30.300 0.053 0.000 0.850 382 R HN 0.384 nan 8.270 nan 0.000 0.433 383 L N 0.359 121.410 121.223 -0.286 0.000 2.012 383 L HA -0.203 4.137 4.340 0.000 0.000 0.210 383 L C 2.284 178.861 176.870 -0.489 0.000 1.073 383 L CA 1.705 56.083 54.840 -0.769 0.000 0.748 383 L CB -0.489 40.809 42.059 -1.268 0.000 0.891 383 L HN 0.226 nan 8.230 nan 0.000 0.431 384 A N 0.220 122.996 122.820 -0.074 0.000 1.883 384 A HA -0.255 4.065 4.320 0.000 0.000 0.217 384 A C 2.077 179.679 177.584 0.030 0.000 1.186 384 A CA 1.979 54.125 52.037 0.182 0.000 0.624 384 A CB -0.786 18.404 19.000 0.317 0.000 0.822 384 A HN 0.477 nan 8.150 nan 0.000 0.444 385 I N -1.150 119.415 120.570 -0.008 0.000 2.127 385 I HA -0.353 3.817 4.170 0.000 0.000 0.241 385 I C 2.735 178.835 176.117 -0.028 0.000 1.075 385 I CA 2.095 63.395 61.300 -0.000 0.000 1.334 385 I CB -0.353 37.648 38.000 0.003 0.000 1.040 385 I HN 0.464 nan 8.210 nan 0.000 0.405 386 M N 0.482 120.022 119.600 -0.099 0.000 2.088 386 M HA -0.277 4.203 4.480 0.000 0.000 0.256 386 M C 2.380 178.624 176.300 -0.092 0.000 1.071 386 M CA 2.072 57.309 55.300 -0.105 0.000 1.097 386 M CB -0.148 32.287 32.600 -0.275 0.000 1.315 386 M HN 0.067 nan 8.290 nan 0.000 0.406 387 V N 0.179 119.925 119.914 -0.281 0.000 2.282 387 V HA -0.346 3.774 4.120 0.000 0.000 0.249 387 V C 2.411 178.540 176.094 0.058 0.000 1.057 387 V CA 2.506 64.721 62.300 -0.142 0.000 1.032 387 V CB -0.946 30.782 31.823 -0.157 0.000 0.645 387 V HN 0.556 nan 8.190 nan 0.000 0.447 388 R N 0.483 121.010 120.500 0.045 0.000 2.073 388 R HA -0.109 4.231 4.340 0.000 0.000 0.234 388 R C 2.223 178.564 176.300 0.068 0.000 1.134 388 R CA 1.624 57.762 56.100 0.063 0.000 0.952 388 R CB -0.847 29.487 30.300 0.057 0.000 0.850 388 R HN 0.523 nan 8.270 nan 0.000 0.433 389 G N -0.328 108.513 108.800 0.068 0.000 2.601 389 G HA2 -0.270 3.690 3.960 0.000 0.000 0.214 389 G HA3 -0.270 3.690 3.960 0.000 0.000 0.214 389 G C 0.901 175.855 174.900 0.090 0.000 1.132 389 G CA 0.904 46.047 45.100 0.072 0.000 0.761 389 G HN 0.414 nan 8.290 nan 0.000 0.550 390 N N -0.905 117.868 118.700 0.121 0.000 2.159 390 N HA 0.208 4.949 4.740 0.000 0.000 0.217 390 N C 1.743 177.298 175.510 0.074 0.000 1.223 390 N CA -0.352 52.763 53.050 0.109 0.000 0.896 390 N CB 0.008 38.620 38.487 0.209 0.000 1.064 390 N HN 0.163 nan 8.380 nan 0.000 0.518 391 L N 0.112 121.376 121.223 0.068 0.000 2.012 391 L HA -0.178 4.162 4.340 0.000 0.000 0.210 391 L C 2.057 178.946 176.870 0.033 0.000 1.073 391 L CA 1.740 56.610 54.840 0.051 0.000 0.748 391 L CB -0.484 41.602 42.059 0.044 0.000 0.891 391 L HN 0.275 nan 8.230 nan 0.000 0.431 392 A N -0.199 122.637 122.820 0.026 0.000 1.859 392 A HA -0.295 4.025 4.320 0.000 0.000 0.217 392 A C 2.457 180.046 177.584 0.008 0.000 1.198 392 A CA 2.250 54.296 52.037 0.014 0.000 0.629 392 A CB -1.040 17.967 19.000 0.011 0.000 0.830 392 A HN 0.554 nan 8.150 nan 0.000 0.446 393 A N -0.301 122.521 122.820 0.003 0.000 1.873 393 A HA 0.058 4.378 4.320 0.000 0.000 0.218 393 A C 2.574 180.155 177.584 -0.006 0.000 1.193 393 A CA 2.752 54.782 52.037 -0.011 0.000 0.629 393 A CB -1.274 17.707 19.000 -0.033 0.000 0.826 393 A HN 1.292 nan 8.150 nan 0.000 0.447 394 A N -1.080 121.746 122.820 0.009 0.000 1.908 394 A HA -0.189 4.131 4.320 0.000 0.000 0.218 394 A C 2.152 179.744 177.584 0.015 0.000 1.181 394 A CA 2.152 54.199 52.037 0.018 0.000 0.627 394 A CB -0.541 18.485 19.000 0.043 0.000 0.818 394 A HN 0.450 nan 8.150 nan 0.000 0.445 395 M N -0.885 118.723 119.600 0.014 0.000 2.144 395 M HA -0.205 4.275 4.480 0.000 0.000 0.260 395 M C 2.088 178.391 176.300 0.006 0.000 1.067 395 M CA 1.707 57.014 55.300 0.011 0.000 1.095 395 M CB -1.281 31.325 32.600 0.010 0.000 1.365 395 M HN 0.556 nan 8.290 nan 0.000 0.406 396 Q N -1.780 118.021 119.800 0.002 0.000 2.376 396 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 396 Q C 1.539 177.536 176.000 -0.004 0.000 0.921 396 Q CA 0.938 56.740 55.803 -0.002 0.000 0.911 396 Q CB 0.558 29.293 28.738 -0.005 0.000 1.032 396 Q HN 0.698 nan 8.270 nan 0.000 0.510 397 G N -0.958 107.840 108.800 -0.004 0.000 3.685 397 G HA2 -0.138 3.822 3.960 0.000 0.000 0.215 397 G HA3 -0.138 3.822 3.960 0.000 0.000 0.215 397 G C -0.209 174.685 174.900 -0.010 0.000 0.987 397 G CA -0.629 44.468 45.100 -0.005 0.000 0.884 397 G HN 0.062 nan 8.290 nan 0.000 0.406 398 L N 2.630 123.840 121.223 -0.021 0.000 3.053 398 L HA 0.390 4.730 4.340 0.000 0.000 0.244 398 L C 0.670 177.520 176.870 -0.033 0.000 1.430 398 L CA 0.170 54.986 54.840 -0.040 0.000 1.143 398 L CB -0.796 41.226 42.059 -0.062 0.000 1.539 398 L HN 0.413 nan 8.230 nan 0.000 0.442 399 L N 1.136 122.355 121.223 -0.005 0.000 2.349 399 L HA 0.653 4.993 4.340 0.000 0.000 0.275 399 L C 0.173 177.065 176.870 0.037 0.000 1.115 399 L CA 0.134 54.989 54.840 0.025 0.000 0.820 399 L CB 0.875 42.954 42.059 0.033 0.000 1.135 399 L HN 0.288 nan 8.230 nan 0.000 0.445 400 A N 5.677 128.555 122.820 0.097 0.000 2.466 400 A HA 0.612 4.932 4.320 0.000 0.000 0.284 400 A C -1.900 175.829 177.584 0.242 0.000 1.049 400 A CA -0.468 51.660 52.037 0.153 0.000 0.760 400 A CB 0.732 19.791 19.000 0.097 0.000 1.274 400 A HN 0.484 nan 8.150 nan 0.000 0.412 401 L N 4.553 125.866 121.223 0.151 0.000 2.280 401 L HA 0.607 4.947 4.340 0.000 0.000 0.287 401 L C -2.204 174.705 176.870 0.065 0.000 1.023 401 L CA -1.970 52.933 54.840 0.106 0.000 0.819 401 L CB 1.228 43.346 42.059 0.098 0.000 1.212 401 L HN 0.466 nan 8.230 nan 0.000 0.420 402 P HA 0.318 nan 4.420 nan 0.000 0.282 402 P C -1.066 176.236 177.300 0.002 0.000 1.259 402 P CA -0.622 62.405 63.100 -0.121 0.000 0.826 402 P CB 1.799 33.215 31.700 -0.473 0.000 1.064 403 L N 2.415 123.665 121.223 0.045 0.000 2.381 403 L HA 0.447 4.787 4.340 0.000 0.000 0.274 403 L C -1.067 175.883 176.870 0.134 0.000 0.988 403 L CA -1.185 53.744 54.840 0.148 0.000 0.824 403 L CB 1.803 43.942 42.059 0.134 0.000 1.263 403 L HN 0.246 nan 8.230 nan 0.000 0.410 404 L N 4.745 126.103 121.223 0.226 0.000 2.317 404 L HA 0.809 5.149 4.340 0.000 0.000 0.281 404 L C -0.470 176.552 176.870 0.254 0.000 1.024 404 L CA 0.010 54.980 54.840 0.215 0.000 0.810 404 L CB 1.628 43.841 42.059 0.256 0.000 1.240 404 L HN 0.664 nan 8.230 nan 0.000 0.427 405 A N 3.090 126.059 122.820 0.249 0.000 2.374 405 A HA 0.937 5.257 4.320 0.000 0.000 0.305 405 A C -0.482 177.287 177.584 0.308 0.000 1.053 405 A CA 0.132 52.322 52.037 0.255 0.000 0.726 405 A CB 1.446 20.567 19.000 0.201 0.000 1.229 405 A HN 0.966 nan 8.150 nan 0.000 0.431 406 G N -0.457 108.535 108.800 0.321 0.000 2.660 406 G HA2 0.521 4.481 3.960 0.000 0.000 0.290 406 G HA3 0.521 4.481 3.960 0.000 0.000 0.290 406 G C -2.159 172.857 174.900 0.193 0.000 1.432 406 G CA -0.449 44.882 45.100 0.384 0.000 0.807 406 G HN 0.962 nan 8.290 nan 0.000 0.485 407 Y N 1.136 121.510 120.300 0.123 0.000 2.328 407 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 407 Y C -0.624 175.194 175.900 -0.136 0.000 0.958 407 Y CA -1.160 56.925 58.100 -0.023 0.000 1.167 407 Y CB 1.878 40.391 38.460 0.089 0.000 1.151 407 Y HN 0.457 nan 8.280 nan 0.000 0.470 408 D N 6.382 126.553 120.400 -0.383 0.000 2.374 408 D HA 0.074 4.714 4.640 0.000 0.000 0.240 408 D C 1.190 177.376 176.300 -0.190 0.000 1.229 408 D CA -0.121 53.718 54.000 -0.268 0.000 0.895 408 D CB 0.266 40.836 40.800 -0.384 0.000 1.046 408 D HN 0.671 nan 8.370 nan 0.000 0.498 409 I N 0.512 121.052 120.570 -0.051 0.000 3.164 409 I HA -0.086 4.084 4.170 0.000 0.000 0.278 409 I C 0.751 176.907 176.117 0.066 0.000 1.320 409 I CA 0.896 62.209 61.300 0.021 0.000 1.422 409 I CB -0.284 37.621 38.000 -0.159 0.000 1.066 409 I HN 0.409 nan 8.210 nan 0.000 0.503 410 H N 1.006 120.014 119.070 -0.103 0.000 2.893 410 H HA 0.470 5.026 4.556 0.000 0.000 0.270 410 H C 1.116 176.389 175.328 -0.090 0.000 1.095 410 H CA -0.128 55.878 56.048 -0.070 0.000 1.186 410 H CB 0.659 30.398 29.762 -0.039 0.000 1.562 410 H HN 0.436 nan 8.280 nan 0.000 0.536 411 A N 1.381 124.165 122.820 -0.058 0.000 2.520 411 A HA 0.057 4.377 4.320 0.000 0.000 0.235 411 A C 1.639 179.171 177.584 -0.086 0.000 1.065 411 A CA 0.423 52.393 52.037 -0.111 0.000 0.764 411 A CB 0.398 19.265 19.000 -0.223 0.000 1.002 411 A HN 0.472 nan 8.150 nan 0.000 0.502 412 S N 1.274 116.933 115.700 -0.067 0.000 2.354 412 S HA -0.172 4.298 4.470 0.000 0.000 0.219 412 S C 0.701 175.267 174.600 -0.057 0.000 1.035 412 S CA 1.480 59.650 58.200 -0.051 0.000 1.037 412 S CB -0.526 62.652 63.200 -0.038 0.000 0.956 412 S HN 0.859 nan 8.310 nan 0.000 0.428 413 D N 3.195 123.554 120.400 -0.068 0.000 2.380 413 D HA 0.380 5.020 4.640 0.000 0.000 0.230 413 D C -2.287 173.958 176.300 -0.092 0.000 1.154 413 D CA -2.672 51.291 54.000 -0.063 0.000 0.859 413 D CB 1.408 42.176 40.800 -0.053 0.000 1.045 413 D HN 0.029 nan 8.370 nan 0.000 0.495 414 P HA -0.029 nan 4.420 nan 0.000 0.247 414 P C 0.594 177.881 177.300 -0.022 0.000 1.225 414 P CA 0.536 63.611 63.100 -0.042 0.000 0.768 414 P CB 0.207 31.942 31.700 0.059 0.000 1.020 415 Q N -1.199 118.574 119.800 -0.046 0.000 2.282 415 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 415 Q C 0.556 176.499 176.000 -0.094 0.000 0.878 415 Q CA 0.333 56.115 55.803 -0.035 0.000 0.944 415 Q CB 0.325 29.059 28.738 -0.007 0.000 1.100 415 Q HN 0.034 nan 8.270 nan 0.000 0.509 416 S N -0.782 114.828 115.700 -0.150 0.000 2.846 416 S HA 0.270 4.740 4.470 0.000 0.000 0.249 416 S C 0.715 175.143 174.600 -0.287 0.000 1.028 416 S CA 0.038 58.136 58.200 -0.169 0.000 1.043 416 S CB 1.128 64.260 63.200 -0.113 0.000 0.990 416 S HN 0.335 nan 8.310 nan 0.000 0.564 417 A N 1.250 123.788 122.820 -0.470 0.000 2.206 417 A HA 0.425 4.745 4.320 0.000 0.000 0.211 417 A C 1.308 178.443 177.584 -0.749 0.000 1.158 417 A CA 0.303 51.881 52.037 -0.765 0.000 0.761 417 A CB -0.431 17.742 19.000 -1.378 0.000 0.801 417 A HN 0.457 nan 8.150 nan 0.000 0.473 418 G N -0.126 108.387 108.800 -0.477 0.000 2.378 418 G HA2 0.460 4.420 3.960 0.000 0.000 0.255 418 G HA3 0.460 4.420 3.960 0.000 0.000 0.255 418 G C -0.292 174.465 174.900 -0.239 0.000 1.270 418 G CA -0.285 44.653 45.100 -0.271 0.000 0.876 418 G HN 0.270 nan 8.290 nan 0.000 0.521 419 R N 0.811 121.189 120.500 -0.204 0.000 2.621 419 R HA 0.584 4.924 4.340 0.000 0.000 0.292 419 R C -0.575 175.745 176.300 0.032 0.000 0.969 419 R CA -0.643 55.344 56.100 -0.188 0.000 0.887 419 R CB 1.897 31.845 30.300 -0.588 0.000 1.180 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 3.125 123.734 120.570 0.066 0.000 2.439 420 I HA 0.368 4.538 4.170 0.000 0.000 0.283 420 I C -0.874 175.328 176.117 0.142 0.000 1.023 420 I CA -0.942 60.433 61.300 0.125 0.000 1.100 420 I CB 1.969 40.022 38.000 0.087 0.000 1.238 420 I HN 0.168 nan 8.210 nan 0.000 0.445 421 V N 5.148 125.189 119.914 0.212 0.000 2.357 421 V HA 0.384 4.504 4.120 0.000 0.000 0.284 421 V C 0.257 176.450 176.094 0.164 0.000 1.018 421 V CA -0.586 61.813 62.300 0.165 0.000 0.841 421 V CB 1.543 33.480 31.823 0.189 0.000 0.991 421 V HN 0.823 nan 8.190 nan 0.000 0.437 422 S N 4.388 120.114 115.700 0.043 0.000 2.585 422 S HA 0.826 5.296 4.470 0.000 0.000 0.277 422 S C -0.928 173.642 174.600 -0.049 0.000 1.241 422 S CA -0.487 57.767 58.200 0.091 0.000 1.041 422 S CB 1.233 64.458 63.200 0.040 0.000 0.987 422 S HN 0.322 nan 8.310 nan 0.000 0.512 423 F N 0.542 120.515 119.950 0.039 0.000 2.561 423 F HA 0.546 5.073 4.527 0.000 0.000 0.321 423 F C 0.035 175.846 175.800 0.020 0.000 1.065 423 F CA -0.885 57.136 58.000 0.035 0.000 0.934 423 F CB 1.969 40.950 39.000 -0.032 0.000 1.215 423 F HN 0.762 nan 8.300 nan 0.000 0.471 424 D N 0.710 121.227 120.400 0.196 0.000 2.362 424 D HA 0.523 5.163 4.640 0.000 0.000 0.247 424 D C 0.607 176.973 176.300 0.110 0.000 1.050 424 D CA -0.432 53.627 54.000 0.099 0.000 0.839 424 D CB 2.004 42.821 40.800 0.029 0.000 1.283 424 D HN 0.598 nan 8.370 nan 0.000 0.477 425 A N 3.197 126.066 122.820 0.081 0.000 2.093 425 A HA -0.069 4.251 4.320 0.000 0.000 0.222 425 A C 1.868 179.495 177.584 0.073 0.000 1.162 425 A CA 2.059 54.143 52.037 0.078 0.000 0.655 425 A CB -0.780 18.256 19.000 0.059 0.000 0.805 425 A HN 0.703 nan 8.150 nan 0.000 0.461 426 A N -2.555 120.302 122.820 0.061 0.000 2.308 426 A HA 0.460 4.780 4.320 0.000 0.000 0.217 426 A C 1.642 179.266 177.584 0.067 0.000 1.216 426 A CA 1.022 53.090 52.037 0.051 0.000 0.864 426 A CB -0.560 18.457 19.000 0.027 0.000 0.902 426 A HN 1.896 nan 8.150 nan 0.000 0.499 427 G N -1.602 107.261 108.800 0.104 0.000 2.159 427 G HA2 -0.013 3.947 3.960 0.000 0.000 0.227 427 G HA3 -0.013 3.947 3.960 0.000 0.000 0.227 427 G C 0.680 175.695 174.900 0.191 0.000 0.986 427 G CA 0.120 45.312 45.100 0.154 0.000 0.651 427 G HN 1.316 nan 8.290 nan 0.000 0.523 428 G N -0.149 108.707 108.800 0.094 0.000 2.572 428 G HA2 0.568 4.528 3.960 0.000 0.000 0.261 428 G HA3 0.568 4.528 3.960 0.000 0.000 0.261 428 G C 0.249 175.136 174.900 -0.021 0.000 1.197 428 G CA 0.043 45.127 45.100 -0.026 0.000 0.870 428 G HN 1.221 nan 8.290 nan 0.000 0.548 429 W N 0.090 121.213 121.300 -0.295 0.000 3.372 429 W HA 0.507 5.167 4.660 0.000 0.000 0.315 429 W C -1.667 174.650 176.519 -0.337 0.000 1.223 429 W CA -1.260 55.759 57.345 -0.543 0.000 1.202 429 W CB 0.941 29.840 29.460 -0.934 0.000 1.367 429 W HN 0.298 nan 8.180 nan 0.000 0.531 430 N N 3.123 121.762 118.700 -0.102 0.000 2.399 430 N HA 0.381 5.121 4.740 0.000 0.000 0.284 430 N C -0.424 175.124 175.510 0.064 0.000 1.025 430 N CA -0.699 52.302 53.050 -0.082 0.000 0.885 430 N CB 2.368 40.773 38.487 -0.136 0.000 1.339 430 N HN 0.393 nan 8.380 nan 0.000 0.487 431 I N 1.793 122.470 120.570 0.178 0.000 2.581 431 I HA -0.028 4.142 4.170 0.000 0.000 0.285 431 I C 1.526 177.670 176.117 0.046 0.000 1.129 431 I CA -0.068 61.322 61.300 0.150 0.000 1.397 431 I CB 0.617 38.731 38.000 0.191 0.000 1.399 431 I HN 0.334 nan 8.210 nan 0.000 0.537 432 E N 5.218 125.431 120.200 0.023 0.000 2.077 432 E HA -0.194 4.156 4.350 0.000 0.000 0.193 432 E C 0.766 177.341 176.600 -0.042 0.000 0.989 432 E CA 0.652 57.035 56.400 -0.029 0.000 0.800 432 E CB -0.167 29.507 29.700 -0.043 0.000 0.746 432 E HN 0.798 nan 8.360 nan 0.000 0.452 433 E N 0.869 121.057 120.200 -0.020 0.000 1.867 433 E HA -0.291 4.059 4.350 0.000 0.000 0.164 433 E C 0.170 176.758 176.600 -0.020 0.000 1.355 433 E CA 0.843 57.235 56.400 -0.014 0.000 0.575 433 E CB -1.115 28.579 29.700 -0.010 0.000 1.037 433 E HN 0.339 nan 8.360 nan 0.000 0.286 434 E N -0.289 119.891 120.200 -0.034 0.000 2.614 434 E HA 0.117 4.467 4.350 0.000 0.000 0.192 434 E C 1.076 177.666 176.600 -0.017 0.000 0.930 434 E CA 0.373 56.749 56.400 -0.039 0.000 1.346 434 E CB 0.341 29.946 29.700 -0.159 0.000 1.252 434 E HN 0.659 nan 8.360 nan 0.000 0.647 435 G N 1.267 110.070 108.800 0.006 0.000 2.336 435 G HA2 -0.316 3.644 3.960 0.000 0.000 0.233 435 G HA3 -0.316 3.644 3.960 0.000 0.000 0.233 435 G C -0.207 174.711 174.900 0.030 0.000 1.053 435 G CA 0.866 45.984 45.100 0.029 0.000 0.625 435 G HN 0.272 nan 8.290 nan 0.000 0.511 436 Y N -0.580 119.540 120.300 -0.300 0.000 2.553 436 Y HA 0.904 5.454 4.550 0.000 0.000 0.347 436 Y C -0.548 175.301 175.900 -0.086 0.000 1.019 436 Y CA -1.864 56.130 58.100 -0.177 0.000 1.032 436 Y CB 1.286 39.597 38.460 -0.249 0.000 1.284 436 Y HN 0.481 nan 8.280 nan 0.000 0.466 437 Q N 1.606 121.407 119.800 0.001 0.000 2.522 437 Q HA 0.885 5.225 4.340 0.000 0.000 0.285 437 Q C -2.070 173.960 176.000 0.050 0.000 0.982 437 Q CA -0.256 55.518 55.803 -0.050 0.000 0.805 437 Q CB 2.501 31.213 28.738 -0.043 0.000 1.457 437 Q HN 1.314 nan 8.270 nan 0.000 0.394 438 A N 0.769 123.613 122.820 0.039 0.000 2.566 438 A HA 0.918 5.238 4.320 0.000 0.000 0.292 438 A C -1.383 176.238 177.584 0.061 0.000 1.112 438 A CA -0.071 52.008 52.037 0.071 0.000 0.707 438 A CB 1.536 20.590 19.000 0.090 0.000 1.302 438 A HN 1.256 nan 8.150 nan 0.000 0.409 439 V N -1.984 117.975 119.914 0.075 0.000 2.888 439 V HA 1.005 5.125 4.120 0.000 0.000 0.309 439 V C 0.057 176.196 176.094 0.076 0.000 1.114 439 V CA 0.035 62.378 62.300 0.072 0.000 0.940 439 V CB 0.829 32.702 31.823 0.083 0.000 1.021 439 V HN 2.785 nan 8.190 nan 0.000 0.426 440 G N 2.468 111.309 108.800 0.069 0.000 2.355 440 G HA2 0.300 4.260 3.960 0.000 0.000 0.619 440 G HA3 0.300 4.260 3.960 0.000 0.000 0.619 440 G C 0.441 175.387 174.900 0.076 0.000 1.337 440 G CA 0.292 45.435 45.100 0.072 0.000 0.993 440 G HN 2.084 nan 8.290 nan 0.000 0.599 441 S N -1.322 114.426 115.700 0.080 0.000 2.440 441 S HA 0.085 4.555 4.470 0.000 0.000 0.240 441 S C 2.011 176.707 174.600 0.160 0.000 1.014 441 S CA 2.184 60.442 58.200 0.096 0.000 0.980 441 S CB -0.047 63.203 63.200 0.083 0.000 0.775 441 S HN 2.124 nan 8.310 nan 0.000 0.499 442 G N 0.779 109.687 108.800 0.179 0.000 3.324 442 G HA2 0.248 4.208 3.960 0.000 0.000 0.251 442 G HA3 0.248 4.208 3.960 0.000 0.000 0.251 442 G C 1.219 176.271 174.900 0.253 0.000 1.072 442 G CA 0.369 45.663 45.100 0.324 0.000 0.787 442 G HN 0.629 nan 8.290 nan 0.000 0.537 443 S N 0.476 116.253 115.700 0.128 0.000 2.400 443 S HA -0.087 4.383 4.470 0.000 0.000 0.232 443 S C 2.171 176.794 174.600 0.038 0.000 1.025 443 S CA 0.519 58.771 58.200 0.086 0.000 0.993 443 S CB -0.290 62.944 63.200 0.056 0.000 0.808 443 S HN 0.151 nan 8.310 nan 0.000 0.478 444 L N 0.016 121.202 121.223 -0.061 0.000 2.042 444 L HA -0.039 4.302 4.340 0.000 0.000 0.210 444 L C 2.350 179.099 176.870 -0.201 0.000 1.076 444 L CA 1.928 56.645 54.840 -0.205 0.000 0.749 444 L CB -0.968 40.850 42.059 -0.400 0.000 0.893 444 L HN 0.345 nan 8.230 nan 0.000 0.432 445 F N -0.317 119.659 119.950 0.043 0.000 2.163 445 F HA -0.078 4.449 4.527 0.000 0.000 0.297 445 F C 2.596 178.436 175.800 0.066 0.000 1.094 445 F CA 0.918 58.947 58.000 0.049 0.000 1.290 445 F CB -1.050 37.972 39.000 0.038 0.000 1.017 445 F HN 0.076 nan 8.300 nan 0.000 0.483 446 A N 0.773 123.748 122.820 0.258 0.000 1.841 446 A HA -0.211 4.110 4.320 0.000 0.000 0.216 446 A C 2.283 179.975 177.584 0.181 0.000 1.199 446 A CA 1.753 53.907 52.037 0.194 0.000 0.621 446 A CB -0.799 18.302 19.000 0.168 0.000 0.835 446 A HN 0.252 nan 8.150 nan 0.000 0.445 447 K N -0.464 120.034 120.400 0.163 0.000 2.107 447 K HA -0.198 4.123 4.320 0.000 0.000 0.211 447 K C 2.421 179.166 176.600 0.241 0.000 1.049 447 K CA 1.686 58.099 56.287 0.210 0.000 0.927 447 K CB -0.338 32.207 32.500 0.075 0.000 0.714 447 K HN 0.455 nan 8.250 nan 0.000 0.452 448 S N 0.289 116.077 115.700 0.146 0.000 2.387 448 S HA -0.112 4.358 4.470 0.000 0.000 0.226 448 S C 2.110 176.784 174.600 0.123 0.000 1.026 448 S CA 1.514 59.788 58.200 0.124 0.000 0.972 448 S CB -0.143 63.103 63.200 0.076 0.000 0.814 448 S HN 0.436 nan 8.310 nan 0.000 0.477 449 S N 1.530 117.309 115.700 0.132 0.000 2.345 449 S HA -0.112 4.358 4.470 0.000 0.000 0.220 449 S C 2.054 176.692 174.600 0.063 0.000 1.031 449 S CA 1.565 59.829 58.200 0.106 0.000 0.996 449 S CB -0.621 62.656 63.200 0.129 0.000 0.882 449 S HN 0.657 nan 8.310 nan 0.000 0.445 450 M N 0.655 120.293 119.600 0.064 0.000 2.539 450 M HA -0.009 4.471 4.480 0.000 0.000 0.261 450 M C 1.976 178.080 176.300 -0.325 0.000 1.069 450 M CA 1.271 56.541 55.300 -0.050 0.000 1.081 450 M CB -0.170 32.456 32.600 0.045 0.000 1.412 450 M HN 0.381 nan 8.290 nan 0.000 0.482 451 K N 0.534 120.869 120.400 -0.108 0.000 2.001 451 K HA -0.149 4.171 4.320 0.000 0.000 0.208 451 K C 1.830 178.395 176.600 -0.059 0.000 1.048 451 K CA 1.199 57.435 56.287 -0.085 0.000 0.932 451 K CB 0.111 32.702 32.500 0.152 0.000 0.715 451 K HN 0.232 nan 8.250 nan 0.000 0.437 452 K N 0.904 121.304 120.400 -0.000 0.000 2.026 452 K HA -0.084 4.236 4.320 0.000 0.000 0.208 452 K C 1.973 178.577 176.600 0.007 0.000 1.048 452 K CA 1.159 57.456 56.287 0.017 0.000 0.929 452 K CB -0.357 32.161 32.500 0.030 0.000 0.713 452 K HN 0.248 nan 8.250 nan 0.000 0.439 453 L N 0.424 121.647 121.223 -0.001 0.000 2.650 453 L HA -0.030 4.310 4.340 0.000 0.000 0.235 453 L C 1.853 178.733 176.870 0.017 0.000 1.149 453 L CA 0.025 54.868 54.840 0.004 0.000 0.887 453 L CB -0.407 41.660 42.059 0.013 0.000 1.021 453 L HN 0.048 nan 8.230 nan 0.000 0.441 454 Y N 1.069 121.269 120.300 -0.167 0.000 2.337 454 Y HA -0.208 4.342 4.550 0.000 0.000 0.293 454 Y C 2.782 178.631 175.900 -0.084 0.000 1.123 454 Y CA 0.847 58.836 58.100 -0.184 0.000 1.201 454 Y CB -0.171 38.082 38.460 -0.345 0.000 1.011 454 Y HN 0.307 nan 8.280 nan 0.000 0.545 455 S N -0.030 115.589 115.700 -0.136 0.000 2.374 455 S HA -0.343 4.127 4.470 0.000 0.000 0.227 455 S C 1.701 176.193 174.600 -0.181 0.000 1.037 455 S CA 1.737 59.837 58.200 -0.167 0.000 1.024 455 S CB -0.917 62.244 63.200 -0.066 0.000 0.861 455 S HN 0.678 nan 8.310 nan 0.000 0.456 456 Q N 0.730 120.454 119.800 -0.125 0.000 2.576 456 Q HA 0.104 4.444 4.340 0.000 0.000 0.218 456 Q C -0.154 175.774 176.000 -0.121 0.000 0.983 456 Q CA 0.376 56.120 55.803 -0.099 0.000 0.920 456 Q CB -0.419 28.284 28.738 -0.060 0.000 0.973 456 Q HN 0.404 nan 8.270 nan 0.000 0.528 457 V N 1.053 120.843 119.914 -0.206 0.000 2.405 457 V HA -0.000 4.120 4.120 0.000 0.000 0.264 457 V C 0.721 176.738 176.094 -0.128 0.000 1.048 457 V CA 0.609 62.806 62.300 -0.172 0.000 0.966 457 V CB 1.272 32.957 31.823 -0.231 0.000 1.015 457 V HN 0.240 nan 8.190 nan 0.000 0.477 458 T N 2.864 117.377 114.554 -0.068 0.000 3.019 458 T HA 0.176 4.526 4.350 0.000 0.000 0.247 458 T C 0.198 174.907 174.700 0.013 0.000 0.992 458 T CA 0.259 62.339 62.100 -0.034 0.000 1.036 458 T CB 0.325 69.168 68.868 -0.042 0.000 1.063 458 T HN 0.870 nan 8.240 nan 0.000 0.476 459 D N -0.919 119.457 120.400 -0.040 0.000 2.692 459 D HA 0.299 4.939 4.640 0.000 0.000 0.303 459 D C 1.196 177.214 176.300 -0.469 0.000 1.278 459 D CA -0.170 53.784 54.000 -0.077 0.000 0.852 459 D CB 0.799 41.571 40.800 -0.048 0.000 1.375 459 D HN 0.080 nan 8.370 nan 0.000 0.453 460 G N 0.544 108.887 108.800 -0.761 0.000 2.777 460 G HA2 -0.398 3.562 3.960 0.000 0.000 0.217 460 G HA3 -0.398 3.562 3.960 0.000 0.000 0.217 460 G C 1.004 175.615 174.900 -0.482 0.000 1.295 460 G CA 1.988 46.491 45.100 -0.995 0.000 0.800 460 G HN 0.694 nan 8.290 nan 0.000 0.637 461 D N -0.645 119.602 120.400 -0.256 0.000 2.191 461 D HA -0.174 4.466 4.640 0.000 0.000 0.195 461 D C 2.656 178.872 176.300 -0.140 0.000 1.003 461 D CA 1.761 55.669 54.000 -0.153 0.000 0.867 461 D CB -0.141 40.598 40.800 -0.103 0.000 0.926 461 D HN 0.287 nan 8.370 nan 0.000 0.450 462 S N -1.183 114.423 115.700 -0.157 0.000 2.348 462 S HA -0.091 4.379 4.470 0.000 0.000 0.221 462 S C 2.178 176.718 174.600 -0.100 0.000 1.033 462 S CA 1.711 59.844 58.200 -0.112 0.000 1.010 462 S CB -0.773 62.368 63.200 -0.099 0.000 0.891 462 S HN 0.382 nan 8.310 nan 0.000 0.442 463 G N 1.782 110.497 108.800 -0.142 0.000 2.446 463 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 463 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 463 G C 1.481 176.371 174.900 -0.015 0.000 1.168 463 G CA 0.969 46.042 45.100 -0.046 0.000 0.771 463 G HN 0.522 nan 8.290 nan 0.000 0.551 464 L N 1.124 122.306 121.223 -0.069 0.000 2.089 464 L HA -0.236 4.105 4.340 0.000 0.000 0.213 464 L C 3.223 180.092 176.870 -0.001 0.000 1.079 464 L CA 2.421 57.247 54.840 -0.023 0.000 0.758 464 L CB -0.182 41.846 42.059 -0.052 0.000 0.891 464 L HN 0.471 nan 8.230 nan 0.000 0.433 465 R N -1.569 118.919 120.500 -0.019 0.000 2.090 465 R HA -0.092 4.248 4.340 0.000 0.000 0.228 465 R C 1.871 178.179 176.300 0.014 0.000 1.110 465 R CA 1.548 57.642 56.100 -0.010 0.000 0.973 465 R CB -1.059 29.223 30.300 -0.029 0.000 0.869 465 R HN 0.216 nan 8.270 nan 0.000 0.440 466 V N 2.014 121.941 119.914 0.023 0.000 2.295 466 V HA -0.229 3.891 4.120 0.000 0.000 0.246 466 V C 2.815 178.953 176.094 0.074 0.000 1.049 466 V CA 1.868 64.197 62.300 0.047 0.000 1.024 466 V CB -0.950 30.910 31.823 0.062 0.000 0.648 466 V HN 0.561 nan 8.190 nan 0.000 0.447 467 A N 0.339 123.211 122.820 0.085 0.000 1.852 467 A HA -0.256 4.064 4.320 0.000 0.000 0.217 467 A C 2.398 180.043 177.584 0.101 0.000 1.215 467 A CA 2.730 54.828 52.037 0.101 0.000 0.641 467 A CB -1.185 17.874 19.000 0.099 0.000 0.838 467 A HN 0.311 nan 8.150 nan 0.000 0.450 468 V N 0.145 120.111 119.914 0.088 0.000 2.380 468 V HA -0.305 3.815 4.120 0.000 0.000 0.251 468 V C 2.545 178.720 176.094 0.135 0.000 1.063 468 V CA 2.528 64.891 62.300 0.106 0.000 1.055 468 V CB -0.773 31.100 31.823 0.083 0.000 0.657 468 V HN 0.751 nan 8.190 nan 0.000 0.455 469 E N -0.363 119.899 120.200 0.102 0.000 2.107 469 E HA -0.154 4.196 4.350 0.000 0.000 0.191 469 E C 2.288 178.985 176.600 0.162 0.000 0.982 469 E CA 1.044 57.510 56.400 0.111 0.000 0.809 469 E CB -0.137 29.592 29.700 0.048 0.000 0.756 469 E HN 0.595 nan 8.360 nan 0.000 0.459 470 A N 1.207 124.108 122.820 0.136 0.000 1.877 470 A HA -0.162 4.158 4.320 0.000 0.000 0.216 470 A C 2.179 179.854 177.584 0.153 0.000 1.186 470 A CA 1.134 53.257 52.037 0.144 0.000 0.620 470 A CB -0.767 18.314 19.000 0.134 0.000 0.822 470 A HN 0.273 nan 8.150 nan 0.000 0.443 471 L N -2.163 119.146 121.223 0.143 0.000 2.079 471 L HA -0.238 4.102 4.340 0.000 0.000 0.210 471 L C 2.584 179.522 176.870 0.114 0.000 1.081 471 L CA 1.899 56.811 54.840 0.120 0.000 0.752 471 L CB -0.727 41.399 42.059 0.112 0.000 0.896 471 L HN 0.587 nan 8.230 nan 0.000 0.433 472 Y N 0.948 121.277 120.300 0.049 0.000 2.181 472 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 472 Y C 2.425 178.335 175.900 0.016 0.000 1.146 472 Y CA 1.733 59.852 58.100 0.032 0.000 1.164 472 Y CB -0.047 38.435 38.460 0.037 0.000 0.982 472 Y HN 0.198 nan 8.280 nan 0.000 0.515 473 D N -0.168 120.358 120.400 0.210 0.000 2.178 473 D HA -0.144 4.496 4.640 0.000 0.000 0.202 473 D C 2.176 178.483 176.300 0.012 0.000 0.974 473 D CA 1.162 55.240 54.000 0.129 0.000 0.841 473 D CB -0.229 40.670 40.800 0.165 0.000 0.953 473 D HN 0.501 nan 8.370 nan 0.000 0.478 474 A N 1.412 124.256 122.820 0.040 0.000 1.855 474 A HA -0.043 4.277 4.320 0.000 0.000 0.215 474 A C 2.330 179.824 177.584 -0.149 0.000 1.191 474 A CA 2.012 54.061 52.037 0.021 0.000 0.613 474 A CB -0.759 18.304 19.000 0.105 0.000 0.829 474 A HN 0.216 nan 8.150 nan 0.000 0.442 475 A N -0.740 121.988 122.820 -0.153 0.000 2.125 475 A HA -0.151 4.169 4.320 0.000 0.000 0.219 475 A C 1.634 179.047 177.584 -0.286 0.000 1.156 475 A CA 1.988 53.897 52.037 -0.214 0.000 0.671 475 A CB -0.633 18.227 19.000 -0.233 0.000 0.794 475 A HN 0.531 nan 8.150 nan 0.000 0.459 476 D N -1.108 119.106 120.400 -0.309 0.000 2.323 476 D HA -0.022 4.618 4.640 0.000 0.000 0.209 476 D C 0.944 177.059 176.300 -0.309 0.000 0.973 476 D CA 1.029 54.861 54.000 -0.281 0.000 0.874 476 D CB 0.192 40.880 40.800 -0.187 0.000 0.930 476 D HN 0.405 nan 8.370 nan 0.000 0.521 477 D N -1.115 118.984 120.400 -0.500 0.000 2.403 477 D HA 0.004 4.644 4.640 0.000 0.000 0.280 477 D C -0.278 175.602 176.300 -0.700 0.000 1.091 477 D CA 0.056 53.596 54.000 -0.766 0.000 0.884 477 D CB 0.351 40.255 40.800 -1.493 0.000 1.427 477 D HN 0.087 nan 8.370 nan 0.000 0.504 478 D N 0.886 120.954 120.400 -0.554 0.000 2.412 478 D HA 0.062 4.702 4.640 0.000 0.000 0.224 478 D C 1.263 177.490 176.300 -0.122 0.000 1.093 478 D CA -0.198 53.685 54.000 -0.194 0.000 0.850 478 D CB 1.107 41.915 40.800 0.014 0.000 1.046 478 D HN -0.155 nan 8.370 nan 0.000 0.507 479 S N 2.625 118.273 115.700 -0.088 0.000 2.537 479 S HA -0.109 4.362 4.470 0.000 0.000 0.240 479 S C 1.528 176.102 174.600 -0.043 0.000 0.981 479 S CA 0.628 58.786 58.200 -0.069 0.000 0.948 479 S CB -0.109 63.061 63.200 -0.051 0.000 0.759 479 S HN 0.431 nan 8.310 nan 0.000 0.531 480 A N -0.044 122.764 122.820 -0.021 0.000 2.308 480 A HA 0.382 4.702 4.320 0.000 0.000 0.217 480 A C 1.907 179.489 177.584 -0.005 0.000 1.216 480 A CA 0.461 52.495 52.037 -0.005 0.000 0.864 480 A CB -0.366 18.645 19.000 0.017 0.000 0.902 480 A HN 0.494 nan 8.150 nan 0.000 0.499 481 T N -0.534 114.007 114.554 -0.021 0.000 3.004 481 T HA 0.400 4.750 4.350 0.000 0.000 0.243 481 T C 0.995 175.672 174.700 -0.039 0.000 1.020 481 T CA 1.177 63.267 62.100 -0.017 0.000 1.145 481 T CB -0.139 68.724 68.868 -0.008 0.000 0.876 481 T HN 1.471 nan 8.240 nan 0.000 0.449 482 G N 1.188 109.944 108.800 -0.074 0.000 3.429 482 G HA2 0.145 4.105 3.960 0.000 0.000 0.605 482 G HA3 0.145 4.105 3.960 0.000 0.000 0.605 482 G C 0.192 175.033 174.900 -0.099 0.000 0.973 482 G CA -0.385 44.663 45.100 -0.086 0.000 0.774 482 G HN 0.633 nan 8.290 nan 0.000 0.422 483 G N 2.559 111.270 108.800 -0.149 0.000 2.494 483 G HA2 0.788 4.748 3.960 0.000 0.000 0.270 483 G HA3 0.788 4.748 3.960 0.000 0.000 0.270 483 G C -2.033 172.804 174.900 -0.105 0.000 1.423 483 G CA -0.530 44.472 45.100 -0.163 0.000 1.055 483 G HN 0.704 nan 8.290 nan 0.000 0.536 484 P HA 0.233 nan 4.420 nan 0.000 0.281 484 P C -1.148 175.995 177.300 -0.263 0.000 1.252 484 P CA -0.339 62.671 63.100 -0.151 0.000 0.778 484 P CB 1.298 33.065 31.700 0.112 0.000 0.895 485 D N 3.032 123.167 120.400 -0.442 0.000 2.428 485 D HA 0.131 4.771 4.640 0.000 0.000 0.221 485 D C 1.053 177.124 176.300 -0.382 0.000 1.123 485 D CA -0.162 53.647 54.000 -0.319 0.000 0.869 485 D CB 0.408 41.066 40.800 -0.237 0.000 1.032 485 D HN 0.195 nan 8.370 nan 0.000 0.506 486 L N 2.824 123.933 121.223 -0.189 0.000 2.044 486 L HA -0.119 4.221 4.340 0.000 0.000 0.205 486 L C 2.377 179.229 176.870 -0.031 0.000 1.075 486 L CA 0.521 55.331 54.840 -0.051 0.000 0.747 486 L CB -0.333 41.757 42.059 0.051 0.000 0.903 486 L HN 0.294 nan 8.230 nan 0.000 0.435 487 V N -0.173 119.717 119.914 -0.039 0.000 2.546 487 V HA -0.304 3.816 4.120 0.000 0.000 0.254 487 V C 2.371 178.447 176.094 -0.030 0.000 1.076 487 V CA 1.906 64.191 62.300 -0.025 0.000 1.087 487 V CB -0.716 31.090 31.823 -0.028 0.000 0.674 487 V HN 0.433 nan 8.190 nan 0.000 0.470 488 R N -1.134 119.328 120.500 -0.063 0.000 2.419 488 R HA 0.318 4.658 4.340 0.000 0.000 0.235 488 R C 1.297 177.566 176.300 -0.051 0.000 0.899 488 R CA 0.636 56.704 56.100 -0.054 0.000 1.048 488 R CB 0.984 31.243 30.300 -0.068 0.000 1.182 488 R HN 0.526 nan 8.270 nan 0.000 0.544 489 G N 2.113 110.861 108.800 -0.087 0.000 2.298 489 G HA2 -0.191 3.769 3.960 0.000 0.000 0.287 489 G HA3 -0.191 3.769 3.960 0.000 0.000 0.287 489 G C -0.242 174.619 174.900 -0.065 0.000 1.075 489 G CA 0.163 45.266 45.100 0.005 0.000 0.960 489 G HN 0.165 nan 8.290 nan 0.000 0.502 490 I N -0.707 119.620 120.570 -0.405 0.000 2.433 490 I HA 0.753 4.923 4.170 0.000 0.000 0.292 490 I C -0.140 175.608 176.117 -0.614 0.000 1.001 490 I CA -1.153 59.974 61.300 -0.288 0.000 1.119 490 I CB 1.294 39.190 38.000 -0.173 0.000 1.289 490 I HN -0.002 nan 8.210 nan 0.000 0.438 491 F N 4.439 124.395 119.950 0.011 0.000 2.599 491 F HA 0.549 5.076 4.527 0.000 0.000 0.311 491 F C -2.286 173.523 175.800 0.015 0.000 1.076 491 F CA -2.189 55.823 58.000 0.019 0.000 0.937 491 F CB 1.670 40.683 39.000 0.022 0.000 1.282 491 F HN 0.217 nan 8.300 nan 0.000 0.460 492 P HA 0.066 nan 4.420 nan 0.000 0.266 492 P C -0.288 177.075 177.300 0.105 0.000 1.193 492 P CA -0.028 63.143 63.100 0.118 0.000 0.770 492 P CB 0.352 32.125 31.700 0.121 0.000 0.836 493 T N -0.403 114.187 114.554 0.059 0.000 2.902 493 T HA 0.781 5.131 4.350 0.000 0.000 0.280 493 T C -0.315 174.409 174.700 0.039 0.000 0.992 493 T CA -0.632 61.490 62.100 0.038 0.000 1.015 493 T CB 1.295 70.162 68.868 -0.002 0.000 1.044 493 T HN 0.490 nan 8.240 nan 0.000 0.520 494 A N 0.551 123.392 122.820 0.034 0.000 2.602 494 A HA 0.775 5.095 4.320 0.000 0.000 0.290 494 A C -1.311 176.300 177.584 0.046 0.000 1.114 494 A CA -0.806 51.259 52.037 0.047 0.000 0.683 494 A CB 1.662 20.694 19.000 0.053 0.000 1.281 494 A HN 0.985 nan 8.150 nan 0.000 0.416 495 V N 0.696 120.650 119.914 0.068 0.000 2.888 495 V HA 0.558 4.678 4.120 0.000 0.000 0.309 495 V C -1.008 175.151 176.094 0.109 0.000 1.114 495 V CA -0.259 62.087 62.300 0.077 0.000 0.940 495 V CB 1.989 33.863 31.823 0.084 0.000 1.021 495 V HN 0.777 nan 8.190 nan 0.000 0.426 496 I N 4.531 125.166 120.570 0.109 0.000 2.509 496 I HA 0.583 4.754 4.170 0.000 0.000 0.293 496 I C -1.082 175.128 176.117 0.156 0.000 1.020 496 I CA -0.559 60.837 61.300 0.160 0.000 1.088 496 I CB 2.024 40.108 38.000 0.139 0.000 1.267 496 I HN 0.446 nan 8.210 nan 0.000 0.430 497 I N 5.094 125.789 120.570 0.209 0.000 2.478 497 I HA 0.429 4.599 4.170 0.000 0.000 0.287 497 I C -1.322 174.900 176.117 0.175 0.000 1.042 497 I CA -0.571 60.839 61.300 0.183 0.000 1.067 497 I CB 1.690 39.836 38.000 0.243 0.000 1.233 497 I HN 0.506 nan 8.210 nan 0.000 0.431 498 D N 4.492 124.899 120.400 0.012 0.000 2.781 498 D HA 0.498 5.138 4.640 0.000 0.000 0.295 498 D C 0.882 176.725 176.300 -0.762 0.000 1.143 498 D CA -0.575 53.291 54.000 -0.224 0.000 1.076 498 D CB 1.002 41.797 40.800 -0.007 0.000 1.444 498 D HN 0.381 nan 8.370 nan 0.000 0.567 499 A N -0.452 121.813 122.820 -0.924 0.000 2.032 499 A HA -0.199 4.121 4.320 0.000 0.000 0.221 499 A C 1.341 178.826 177.584 -0.164 0.000 1.165 499 A CA 1.931 53.546 52.037 -0.703 0.000 0.645 499 A CB -0.818 18.037 19.000 -0.243 0.000 0.807 499 A HN 0.544 nan 8.150 nan 0.000 0.453 500 D N -1.404 118.929 120.400 -0.112 0.000 2.289 500 D HA 0.338 4.979 4.640 0.000 0.000 0.207 500 D C 1.182 177.435 176.300 -0.079 0.000 0.966 500 D CA 1.393 55.370 54.000 -0.038 0.000 0.868 500 D CB 0.381 41.160 40.800 -0.035 0.000 0.943 500 D HN 0.610 nan 8.370 nan 0.000 0.514 501 G N -0.194 108.536 108.800 -0.117 0.000 2.325 501 G HA2 0.336 4.297 3.960 0.000 0.000 0.285 501 G HA3 0.336 4.297 3.960 0.000 0.000 0.285 501 G C -1.567 173.242 174.900 -0.150 0.000 1.303 501 G CA -0.311 44.586 45.100 -0.340 0.000 0.970 501 G HN 0.292 nan 8.290 nan 0.000 0.490 502 A N -1.024 121.703 122.820 -0.155 0.000 2.304 502 A HA 0.879 5.199 4.320 0.000 0.000 0.323 502 A C -0.473 177.096 177.584 -0.024 0.000 1.195 502 A CA -0.493 51.527 52.037 -0.028 0.000 0.826 502 A CB 1.832 20.839 19.000 0.012 0.000 1.184 502 A HN 1.829 nan 8.150 nan 0.000 0.496 503 V N 2.282 122.203 119.914 0.011 0.000 2.841 503 V HA 0.265 4.385 4.120 0.000 0.000 0.310 503 V C -0.901 175.207 176.094 0.023 0.000 1.090 503 V CA -0.880 61.425 62.300 0.008 0.000 0.930 503 V CB 2.262 34.085 31.823 -0.000 0.000 1.014 503 V HN 0.972 nan 8.190 nan 0.000 0.425 504 D N 2.591 123.001 120.400 0.016 0.000 2.401 504 D HA 0.143 4.783 4.640 0.000 0.000 0.254 504 D C -0.111 176.196 176.300 0.013 0.000 1.192 504 D CA 0.267 54.277 54.000 0.017 0.000 0.885 504 D CB 1.724 42.530 40.800 0.010 0.000 1.147 504 D HN 0.221 nan 8.370 nan 0.000 0.478 505 V N 5.901 125.825 119.914 0.017 0.000 2.529 505 V HA 0.065 4.185 4.120 0.000 0.000 0.292 505 V C -1.780 174.314 176.094 -0.000 0.000 1.028 505 V CA -1.105 61.200 62.300 0.008 0.000 1.074 505 V CB 0.561 32.391 31.823 0.012 0.000 0.958 505 V HN 0.412 nan 8.190 nan 0.000 0.481 506 P HA 0.140 nan 4.420 nan 0.000 0.271 506 P C 0.762 178.044 177.300 -0.029 0.000 1.218 506 P CA -0.390 62.701 63.100 -0.016 0.000 0.780 506 P CB 0.550 32.237 31.700 -0.021 0.000 0.901 507 E N 0.775 120.960 120.200 -0.025 0.000 2.204 507 E HA -0.186 4.164 4.350 0.000 0.000 0.195 507 E C 1.138 177.655 176.600 -0.139 0.000 0.990 507 E CA 1.482 57.854 56.400 -0.046 0.000 0.821 507 E CB -0.699 29.008 29.700 0.013 0.000 0.750 507 E HN 0.287 nan 8.360 nan 0.000 0.477 508 S N 1.447 117.082 115.700 -0.109 0.000 2.369 508 S HA -0.321 4.149 4.470 0.000 0.000 0.225 508 S C 2.008 176.519 174.600 -0.149 0.000 1.043 508 S CA 1.678 59.800 58.200 -0.129 0.000 1.074 508 S CB -0.547 62.606 63.200 -0.077 0.000 0.962 508 S HN 0.366 nan 8.310 nan 0.000 0.433 509 R N 0.991 121.429 120.500 -0.104 0.000 2.127 509 R HA -0.009 4.331 4.340 0.000 0.000 0.238 509 R C 2.159 178.391 176.300 -0.113 0.000 1.134 509 R CA 1.276 57.321 56.100 -0.093 0.000 0.975 509 R CB -0.384 29.878 30.300 -0.063 0.000 0.865 509 R HN 0.468 nan 8.270 nan 0.000 0.447 510 I N 0.210 120.704 120.570 -0.127 0.000 2.193 510 I HA -0.163 4.007 4.170 0.000 0.000 0.240 510 I C 2.529 178.488 176.117 -0.263 0.000 1.084 510 I CA 1.148 62.375 61.300 -0.122 0.000 1.365 510 I CB -0.399 37.570 38.000 -0.051 0.000 1.064 510 I HN 0.264 nan 8.210 nan 0.000 0.410 511 A N 0.318 122.800 122.820 -0.564 0.000 1.908 511 A HA -0.286 4.034 4.320 0.000 0.000 0.218 511 A C 2.325 179.609 177.584 -0.501 0.000 1.181 511 A CA 2.081 53.434 52.037 -1.140 0.000 0.627 511 A CB -0.733 17.430 19.000 -1.394 0.000 0.818 511 A HN 0.529 nan 8.150 nan 0.000 0.445 512 E N -0.067 119.953 120.200 -0.300 0.000 2.012 512 E HA -0.206 4.144 4.350 0.000 0.000 0.197 512 E C 2.026 178.557 176.600 -0.116 0.000 1.007 512 E CA 1.394 57.696 56.400 -0.163 0.000 0.816 512 E CB -0.334 29.292 29.700 -0.124 0.000 0.762 512 E HN 0.570 nan 8.360 nan 0.000 0.451 513 L N 0.562 121.722 121.223 -0.104 0.000 2.089 513 L HA -0.281 4.059 4.340 0.000 0.000 0.213 513 L C 2.693 179.534 176.870 -0.048 0.000 1.079 513 L CA 1.483 56.283 54.840 -0.067 0.000 0.758 513 L CB -0.442 41.586 42.059 -0.052 0.000 0.891 513 L HN 0.295 nan 8.230 nan 0.000 0.433 514 A N -0.335 122.468 122.820 -0.029 0.000 1.873 514 A HA -0.197 4.123 4.320 0.000 0.000 0.215 514 A C 2.315 179.912 177.584 0.022 0.000 1.186 514 A CA 1.383 53.453 52.037 0.056 0.000 0.616 514 A CB -0.460 18.685 19.000 0.241 0.000 0.823 514 A HN 0.328 nan 8.150 nan 0.000 0.442 515 R N -0.415 120.096 120.500 0.019 0.000 2.105 515 R HA -0.155 4.185 4.340 0.000 0.000 0.239 515 R C 2.478 178.757 176.300 -0.034 0.000 1.135 515 R CA 1.220 57.328 56.100 0.013 0.000 0.967 515 R CB -0.588 29.714 30.300 0.003 0.000 0.861 515 R HN 0.535 nan 8.270 nan 0.000 0.442 516 A N 1.915 124.704 122.820 -0.052 0.000 1.859 516 A HA -0.195 4.125 4.320 0.000 0.000 0.217 516 A C 2.132 179.659 177.584 -0.096 0.000 1.198 516 A CA 1.493 53.492 52.037 -0.064 0.000 0.629 516 A CB -0.513 18.451 19.000 -0.060 0.000 0.830 516 A HN 0.109 nan 8.150 nan 0.000 0.446 517 I N -0.066 120.422 120.570 -0.138 0.000 2.118 517 I HA -0.282 3.888 4.170 0.000 0.000 0.241 517 I C 2.507 178.433 176.117 -0.318 0.000 1.070 517 I CA 1.662 62.812 61.300 -0.251 0.000 1.327 517 I CB -1.475 36.300 38.000 -0.375 0.000 1.034 517 I HN 0.319 nan 8.210 nan 0.000 0.405 518 I N 0.731 121.133 120.570 -0.279 0.000 2.163 518 I HA -0.287 3.883 4.170 0.000 0.000 0.243 518 I C 2.582 178.645 176.117 -0.089 0.000 1.085 518 I CA 1.449 62.639 61.300 -0.182 0.000 1.347 518 I CB -0.386 37.603 38.000 -0.019 0.000 1.044 518 I HN 0.257 nan 8.210 nan 0.000 0.408 519 E N 0.405 120.567 120.200 -0.063 0.000 2.038 519 E HA -0.250 4.100 4.350 0.000 0.000 0.195 519 E C 2.318 178.891 176.600 -0.045 0.000 1.000 519 E CA 1.935 58.312 56.400 -0.038 0.000 0.803 519 E CB -0.184 29.497 29.700 -0.031 0.000 0.750 519 E HN 0.519 nan 8.360 nan 0.000 0.448 520 S N 0.706 116.367 115.700 -0.064 0.000 2.382 520 S HA -0.161 4.309 4.470 0.000 0.000 0.228 520 S C 1.966 176.535 174.600 -0.052 0.000 1.027 520 S CA 0.976 59.143 58.200 -0.055 0.000 0.991 520 S CB -0.136 63.026 63.200 -0.062 0.000 0.823 520 S HN 0.115 nan 8.310 nan 0.000 0.469 521 R N 0.839 121.293 120.500 -0.077 0.000 2.148 521 R HA 0.201 4.541 4.340 0.000 0.000 0.223 521 R C 1.601 177.892 176.300 -0.015 0.000 1.088 521 R CA 0.576 56.647 56.100 -0.049 0.000 0.985 521 R CB -0.318 29.936 30.300 -0.077 0.000 0.880 521 R HN 0.419 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.689 115.700 -0.018 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.202 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517