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 2fhg_1_T 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 0.000 174.735 174.700 0.059 0.000 1.109 301 T CA 0.000 62.128 62.100 0.046 0.000 1.349 301 T CB 0.000 68.898 68.868 0.051 0.000 0.612 302 T N 3.138 117.730 114.554 0.062 0.000 3.395 302 T HA 0.519 4.869 4.350 0.001 0.000 0.330 302 T C -0.972 173.774 174.700 0.076 0.000 1.076 302 T CA -0.668 61.477 62.100 0.075 0.000 1.070 302 T CB 0.702 69.620 68.868 0.083 0.000 1.119 302 T HN 0.451 nan 8.240 nan 0.000 0.462 303 I N 2.894 123.512 120.570 0.081 0.000 2.562 303 I HA 0.772 4.943 4.170 0.001 0.000 0.301 303 I C -0.254 175.917 176.117 0.091 0.000 1.003 303 I CA -1.157 60.195 61.300 0.087 0.000 1.127 303 I CB 1.757 39.813 38.000 0.094 0.000 1.304 303 I HN 0.394 nan 8.210 nan 0.000 0.446 304 V N 3.942 123.916 119.914 0.100 0.000 2.888 304 V HA 0.881 5.002 4.120 0.001 0.000 0.309 304 V C -1.046 175.122 176.094 0.122 0.000 1.114 304 V CA -0.336 62.029 62.300 0.107 0.000 0.940 304 V CB 2.083 33.976 31.823 0.117 0.000 1.021 304 V HN 0.973 nan 8.190 nan 0.000 0.426 305 A N 6.200 129.097 122.820 0.128 0.000 2.386 305 A HA 0.949 5.269 4.320 0.001 0.000 0.311 305 A C -1.533 176.152 177.584 0.168 0.000 1.068 305 A CA -0.637 51.488 52.037 0.147 0.000 0.743 305 A CB 1.661 20.747 19.000 0.144 0.000 1.258 305 A HN 0.896 nan 8.150 nan 0.000 0.429 306 L N 1.087 122.428 121.223 0.198 0.000 2.381 306 L HA 0.558 4.898 4.340 0.001 0.000 0.268 306 L C -0.241 176.793 176.870 0.273 0.000 0.997 306 L CA -0.600 54.388 54.840 0.246 0.000 0.818 306 L CB 2.440 44.669 42.059 0.282 0.000 1.310 306 L HN 0.793 nan 8.230 nan 0.000 0.416 307 K N 2.710 123.281 120.400 0.285 0.000 2.307 307 K HA 0.476 4.797 4.320 0.001 0.000 0.263 307 K C -1.524 175.263 176.600 0.312 0.000 0.973 307 K CA -0.483 55.934 56.287 0.217 0.000 0.846 307 K CB 1.162 33.756 32.500 0.156 0.000 1.100 307 K HN 0.435 nan 8.250 nan 0.000 0.438 308 Y N 2.095 122.483 120.300 0.146 0.000 2.633 308 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 308 Y C -2.085 173.859 175.900 0.074 0.000 1.045 308 Y CA -2.576 55.576 58.100 0.088 0.000 1.098 308 Y CB 0.631 39.129 38.460 0.062 0.000 1.296 308 Y HN 0.404 nan 8.280 nan 0.000 0.494 309 P HA -0.232 nan 4.420 nan 0.000 0.216 309 P C 1.533 178.820 177.300 -0.022 0.000 1.167 309 P CA 2.986 66.126 63.100 0.066 0.000 0.914 309 P CB -0.448 31.331 31.700 0.132 0.000 0.793 310 G N -0.964 107.861 108.800 0.042 0.000 2.446 310 G HA2 0.092 4.053 3.960 0.001 0.000 0.217 310 G HA3 0.092 4.053 3.960 0.001 0.000 0.217 310 G C 0.972 175.758 174.900 -0.189 0.000 1.168 310 G CA 1.397 46.508 45.100 0.018 0.000 0.771 310 G HN 0.672 nan 8.290 nan 0.000 0.551 311 G N -1.676 106.590 108.800 -0.890 0.000 2.637 311 G HA2 0.490 4.450 3.960 0.001 0.000 0.112 311 G HA3 0.490 4.450 3.960 0.001 0.000 0.112 311 G C -1.333 173.176 174.900 -0.652 0.000 1.181 311 G CA 0.337 45.197 45.100 -0.400 0.000 1.150 311 G HN 1.042 nan 8.290 nan 0.000 0.561 312 V N -1.791 118.034 119.914 -0.149 0.000 2.823 312 V HA 0.888 5.008 4.120 0.001 0.000 0.312 312 V C -0.642 175.626 176.094 0.289 0.000 1.072 312 V CA -1.017 61.335 62.300 0.087 0.000 0.937 312 V CB 1.317 33.204 31.823 0.108 0.000 1.013 312 V HN 1.243 nan 8.190 nan 0.000 0.430 313 V N 5.042 125.153 119.914 0.330 0.000 2.680 313 V HA 0.833 4.953 4.120 0.001 0.000 0.309 313 V C -0.534 175.672 176.094 0.186 0.000 1.052 313 V CA -0.629 61.821 62.300 0.250 0.000 0.908 313 V CB 1.867 33.823 31.823 0.222 0.000 1.001 313 V HN 1.161 nan 8.190 nan 0.000 0.431 314 M N 6.230 125.918 119.600 0.147 0.000 2.386 314 M HA 0.876 5.357 4.480 0.001 0.000 0.293 314 M C -1.256 175.105 176.300 0.102 0.000 1.120 314 M CA -0.289 55.088 55.300 0.130 0.000 0.909 314 M CB 1.951 34.631 32.600 0.133 0.000 1.661 314 M HN 0.916 nan 8.290 nan 0.000 0.452 315 A N 2.909 125.788 122.820 0.098 0.000 2.520 315 A HA 0.932 5.252 4.320 0.001 0.000 0.298 315 A C -0.973 176.659 177.584 0.080 0.000 1.051 315 A CA -0.362 51.722 52.037 0.080 0.000 0.690 315 A CB 1.812 20.860 19.000 0.081 0.000 1.281 315 A HN 1.031 nan 8.150 nan 0.000 0.402 316 G N 0.867 109.705 108.800 0.064 0.000 2.667 316 G HA2 0.561 4.521 3.960 0.001 0.000 0.298 316 G HA3 0.561 4.521 3.960 0.001 0.000 0.298 316 G C -0.630 174.301 174.900 0.051 0.000 1.377 316 G CA -0.065 45.072 45.100 0.063 0.000 0.964 316 G HN 1.064 nan 8.290 nan 0.000 0.493 317 D N -0.591 119.841 120.400 0.053 0.000 2.273 317 D HA 0.157 4.797 4.640 0.001 0.000 0.247 317 D C 1.008 177.323 176.300 0.024 0.000 1.313 317 D CA -0.186 53.839 54.000 0.042 0.000 0.974 317 D CB 0.574 41.394 40.800 0.034 0.000 1.157 317 D HN 0.445 nan 8.370 nan 0.000 0.533 318 R N -1.492 119.015 120.500 0.012 0.000 2.566 318 R HA 0.235 4.576 4.340 0.001 0.000 0.388 318 R C 0.216 176.514 176.300 -0.002 0.000 0.989 318 R CA -0.682 55.419 56.100 0.002 0.000 1.164 318 R CB -0.312 29.984 30.300 -0.006 0.000 1.459 318 R HN 0.308 nan 8.270 nan 0.000 0.553 319 R N 1.801 122.299 120.500 -0.003 0.000 2.738 319 R HA 0.180 4.521 4.340 0.001 0.000 0.268 319 R C -0.649 175.653 176.300 0.002 0.000 1.062 319 R CA 0.391 56.487 56.100 -0.007 0.000 1.158 319 R CB 0.755 31.048 30.300 -0.012 0.000 1.046 319 R HN 0.100 nan 8.270 nan 0.000 0.493 320 S N 1.650 117.349 115.700 -0.001 0.000 2.750 320 S HA 0.248 4.719 4.470 0.001 0.000 0.276 320 S C -1.312 173.288 174.600 0.001 0.000 1.165 320 S CA -0.609 57.594 58.200 0.005 0.000 1.047 320 S CB 1.187 64.391 63.200 0.007 0.000 1.056 320 S HN 0.696 nan 8.310 nan 0.000 0.481 321 T N 3.275 117.831 114.554 0.003 0.000 2.867 321 T HA 0.536 4.886 4.350 0.001 0.000 0.282 321 T C -0.908 173.793 174.700 0.002 0.000 1.000 321 T CA -0.331 61.769 62.100 0.000 0.000 1.042 321 T CB 1.322 70.191 68.868 0.001 0.000 0.973 321 T HN 0.739 nan 8.240 nan 0.000 0.465 322 Q N 3.728 123.528 119.800 -0.001 0.000 2.414 322 Q HA 0.508 4.848 4.340 0.001 0.000 0.256 322 Q C 0.336 176.336 176.000 -0.001 0.000 0.974 322 Q CA 0.006 55.809 55.803 -0.001 0.000 0.723 322 Q CB 0.485 29.222 28.738 -0.002 0.000 1.281 322 Q HN 1.197 nan 8.270 nan 0.000 0.470 323 G N 3.958 112.758 108.800 0.000 0.000 2.509 323 G HA2 -0.355 3.606 3.960 0.001 0.000 0.259 323 G HA3 -0.355 3.606 3.960 0.001 0.000 0.259 323 G C -0.168 174.732 174.900 -0.000 0.000 1.169 323 G CA 0.082 45.182 45.100 0.000 0.000 0.953 323 G HN 0.899 nan 8.290 nan 0.000 0.563 324 N N -0.227 118.472 118.700 -0.002 0.000 2.538 324 N HA 0.463 5.203 4.740 0.001 0.000 0.291 324 N C 0.255 175.761 175.510 -0.007 0.000 1.323 324 N CA -0.125 52.922 53.050 -0.004 0.000 0.934 324 N CB 0.587 39.071 38.487 -0.004 0.000 1.255 324 N HN 0.675 nan 8.380 nan 0.000 0.509 325 M N 1.609 121.205 119.600 -0.007 0.000 2.204 325 M HA 0.365 4.845 4.480 0.001 0.000 0.293 325 M C -1.523 174.772 176.300 -0.008 0.000 0.994 325 M CA -0.740 54.555 55.300 -0.008 0.000 0.925 325 M CB 1.686 34.282 32.600 -0.006 0.000 1.577 325 M HN -0.013 nan 8.290 nan 0.000 0.439 326 I N 3.829 124.392 120.570 -0.011 0.000 2.710 326 I HA 0.000 4.171 4.170 0.001 0.000 0.286 326 I C 0.992 177.103 176.117 -0.010 0.000 1.181 326 I CA 0.904 62.197 61.300 -0.012 0.000 1.430 326 I CB 1.193 39.183 38.000 -0.017 0.000 1.367 326 I HN 0.822 nan 8.210 nan 0.000 0.577 327 S N 2.334 118.029 115.700 -0.008 0.000 2.960 327 S HA 0.609 5.079 4.470 0.001 0.000 0.256 327 S C 0.096 174.693 174.600 -0.004 0.000 1.017 327 S CA 0.004 58.201 58.200 -0.006 0.000 1.144 327 S CB 0.178 63.376 63.200 -0.003 0.000 1.109 327 S HN 0.982 nan 8.310 nan 0.000 0.638 328 G N 1.501 110.297 108.800 -0.007 0.000 2.556 328 G HA2 0.536 4.496 3.960 0.001 0.000 0.294 328 G HA3 0.536 4.496 3.960 0.001 0.000 0.294 328 G C -0.633 174.260 174.900 -0.012 0.000 1.516 328 G CA -0.990 44.107 45.100 -0.006 0.000 0.824 328 G HN 0.244 nan 8.290 nan 0.000 0.535 329 R N -0.204 120.287 120.500 -0.016 0.000 2.518 329 R HA 0.282 4.622 4.340 0.001 0.000 0.419 329 R C -0.515 175.768 176.300 -0.028 0.000 0.902 329 R CA 0.080 56.164 56.100 -0.027 0.000 1.146 329 R CB 0.708 30.986 30.300 -0.036 0.000 1.652 329 R HN 0.485 nan 8.270 nan 0.000 0.555 330 D N 0.150 120.541 120.400 -0.015 0.000 2.640 330 D HA 0.040 4.681 4.640 0.001 0.000 0.282 330 D C -0.091 176.205 176.300 -0.006 0.000 1.558 330 D CA -0.234 53.759 54.000 -0.012 0.000 0.820 330 D CB 0.124 40.918 40.800 -0.010 0.000 1.243 330 D HN -0.067 nan 8.370 nan 0.000 0.456 331 V N 1.786 121.699 119.914 -0.002 0.000 2.521 331 V HA 0.155 4.275 4.120 0.001 0.000 0.286 331 V C 1.015 177.098 176.094 -0.019 0.000 1.034 331 V CA -0.321 61.983 62.300 0.006 0.000 1.045 331 V CB 0.646 32.482 31.823 0.022 0.000 0.974 331 V HN 0.050 nan 8.190 nan 0.000 0.480 332 R N 4.545 125.015 120.500 -0.050 0.000 2.291 332 R HA 0.190 4.531 4.340 0.001 0.000 0.333 332 R C 0.527 176.708 176.300 -0.200 0.000 1.082 332 R CA -0.052 55.936 56.100 -0.185 0.000 0.948 332 R CB 0.481 30.580 30.300 -0.335 0.000 1.009 332 R HN 0.691 nan 8.270 nan 0.000 0.460 333 K N 0.765 121.091 120.400 -0.123 0.000 2.352 333 K HA 0.135 4.455 4.320 0.001 0.000 0.194 333 K C 0.325 176.940 176.600 0.024 0.000 1.038 333 K CA 0.360 56.653 56.287 0.011 0.000 1.023 333 K CB 0.858 33.388 32.500 0.051 0.000 0.840 333 K HN 0.165 nan 8.250 nan 0.000 0.519 334 V N 1.700 121.532 119.914 -0.137 0.000 2.459 334 V HA 0.334 4.455 4.120 0.001 0.000 0.295 334 V C -1.096 174.878 176.094 -0.200 0.000 1.029 334 V CA -0.865 61.414 62.300 -0.035 0.000 0.874 334 V CB 0.848 32.673 31.823 0.004 0.000 0.985 334 V HN 0.023 nan 8.190 nan 0.000 0.438 335 Y N 3.249 123.590 120.300 0.068 0.000 2.499 335 Y HA 0.607 5.157 4.550 0.001 0.000 0.347 335 Y C 0.133 176.065 175.900 0.054 0.000 0.987 335 Y CA -0.956 57.178 58.100 0.057 0.000 1.044 335 Y CB 1.874 40.370 38.460 0.061 0.000 1.245 335 Y HN 0.439 nan 8.280 nan 0.000 0.461 336 I N 2.499 123.184 120.570 0.190 0.000 2.337 336 I HA 0.105 4.276 4.170 0.001 0.000 0.291 336 I C 0.502 176.672 176.117 0.089 0.000 1.046 336 I CA 0.157 61.523 61.300 0.110 0.000 1.324 336 I CB 1.187 39.220 38.000 0.056 0.000 1.409 336 I HN 0.824 nan 8.210 nan 0.000 0.494 337 T N 3.483 118.068 114.554 0.051 0.000 2.852 337 T HA -0.010 4.341 4.350 0.001 0.000 0.256 337 T C 0.321 174.966 174.700 -0.091 0.000 1.038 337 T CA 0.646 62.715 62.100 -0.053 0.000 1.141 337 T CB -0.090 68.688 68.868 -0.151 0.000 0.869 337 T HN 0.820 nan 8.240 nan 0.000 0.439 338 D N -0.424 119.946 120.400 -0.051 0.000 2.825 338 D HA 0.156 4.796 4.640 0.001 0.000 0.327 338 D C -0.102 176.177 176.300 -0.035 0.000 1.277 338 D CA -0.593 53.385 54.000 -0.037 0.000 0.950 338 D CB 0.128 40.908 40.800 -0.034 0.000 1.438 338 D HN -0.226 nan 8.370 nan 0.000 0.526 339 D N -0.855 119.504 120.400 -0.068 0.000 2.170 339 D HA -0.205 4.436 4.640 0.001 0.000 0.193 339 D C 0.560 176.590 176.300 -0.450 0.000 1.004 339 D CA 1.820 55.664 54.000 -0.259 0.000 0.860 339 D CB -0.045 40.583 40.800 -0.286 0.000 0.931 339 D HN 0.428 nan 8.370 nan 0.000 0.448 340 Y N -0.621 119.706 120.300 0.045 0.000 2.682 340 Y HA 0.229 4.779 4.550 0.001 0.000 0.251 340 Y C 0.042 176.019 175.900 0.128 0.000 1.172 340 Y CA -0.217 57.932 58.100 0.081 0.000 1.186 340 Y CB 0.998 39.520 38.460 0.104 0.000 1.216 340 Y HN -0.283 nan 8.280 nan 0.000 0.540 341 T N 0.691 115.362 114.554 0.196 0.000 2.879 341 T HA 0.795 5.145 4.350 0.001 0.000 0.290 341 T C -0.511 174.273 174.700 0.141 0.000 0.993 341 T CA -0.710 61.512 62.100 0.203 0.000 0.975 341 T CB 1.669 70.638 68.868 0.169 0.000 0.981 341 T HN 0.133 nan 8.240 nan 0.000 0.439 342 A N 2.016 124.940 122.820 0.173 0.000 2.374 342 A HA 0.910 5.231 4.320 0.001 0.000 0.317 342 A C -0.177 177.522 177.584 0.192 0.000 1.094 342 A CA -0.892 51.242 52.037 0.160 0.000 0.765 342 A CB 1.870 20.953 19.000 0.140 0.000 1.268 342 A HN 0.715 nan 8.150 nan 0.000 0.438 343 T N 0.760 115.436 114.554 0.203 0.000 2.937 343 T HA 0.624 4.974 4.350 0.001 0.000 0.297 343 T C -0.050 174.781 174.700 0.217 0.000 0.991 343 T CA 0.253 62.474 62.100 0.202 0.000 0.990 343 T CB 0.791 69.790 68.868 0.218 0.000 0.991 343 T HN 1.371 nan 8.240 nan 0.000 0.440 344 G N 3.512 112.417 108.800 0.176 0.000 2.400 344 G HA2 0.704 4.664 3.960 0.001 0.000 0.333 344 G HA3 0.704 4.664 3.960 0.001 0.000 0.333 344 G C -1.039 173.953 174.900 0.154 0.000 1.143 344 G CA -0.857 44.349 45.100 0.176 0.000 0.914 344 G HN 0.832 nan 8.290 nan 0.000 0.480 345 I N -0.390 120.282 120.570 0.171 0.000 2.607 345 I HA 0.760 4.930 4.170 0.001 0.000 0.290 345 I C 0.125 176.321 176.117 0.132 0.000 1.129 345 I CA -1.508 59.885 61.300 0.155 0.000 1.042 345 I CB 1.496 39.613 38.000 0.195 0.000 1.242 345 I HN 0.667 nan 8.210 nan 0.000 0.421 346 A N 3.355 126.242 122.820 0.111 0.000 2.284 346 A HA 1.061 5.382 4.320 0.001 0.000 0.317 346 A C 0.567 178.194 177.584 0.073 0.000 1.120 346 A CA -0.233 51.856 52.037 0.086 0.000 0.900 346 A CB 0.442 19.489 19.000 0.078 0.000 1.319 346 A HN 2.165 nan 8.150 nan 0.000 0.494 347 G N -1.120 107.713 108.800 0.053 0.000 2.632 347 G HA2 0.006 3.967 3.960 0.001 0.000 0.224 347 G HA3 0.006 3.967 3.960 0.001 0.000 0.224 347 G C 0.089 175.000 174.900 0.018 0.000 1.341 347 G CA -0.210 44.911 45.100 0.036 0.000 0.880 347 G HN 1.659 nan 8.290 nan 0.000 0.566 348 T N 1.313 115.866 114.554 -0.003 0.000 2.765 348 T HA 0.342 4.692 4.350 0.001 0.000 0.275 348 T C 1.826 176.507 174.700 -0.031 0.000 1.007 348 T CA 1.237 63.323 62.100 -0.023 0.000 1.175 348 T CB 0.848 69.688 68.868 -0.047 0.000 0.993 348 T HN 1.835 nan 8.240 nan 0.000 0.510 349 A N 3.860 126.671 122.820 -0.015 0.000 1.969 349 A HA 0.131 4.451 4.320 0.001 0.000 0.218 349 A C 2.544 180.113 177.584 -0.026 0.000 1.169 349 A CA 1.386 53.422 52.037 -0.002 0.000 0.635 349 A CB -0.842 18.166 19.000 0.013 0.000 0.810 349 A HN 0.953 nan 8.150 nan 0.000 0.445 350 A N -0.282 122.508 122.820 -0.049 0.000 1.883 350 A HA -0.058 4.263 4.320 0.001 0.000 0.217 350 A C 2.141 179.646 177.584 -0.132 0.000 1.186 350 A CA 2.035 54.028 52.037 -0.073 0.000 0.624 350 A CB -0.901 18.057 19.000 -0.071 0.000 0.822 350 A HN 0.544 nan 8.150 nan 0.000 0.444 351 V N -0.521 119.280 119.914 -0.189 0.000 2.719 351 V HA -0.059 4.061 4.120 0.001 0.000 0.252 351 V C 2.841 178.711 176.094 -0.372 0.000 1.065 351 V CA 1.266 63.339 62.300 -0.379 0.000 1.086 351 V CB -1.402 30.127 31.823 -0.489 0.000 0.700 351 V HN 0.598 nan 8.190 nan 0.000 0.467 352 A N 1.096 123.825 122.820 -0.153 0.000 1.841 352 A HA -0.175 4.146 4.320 0.001 0.000 0.216 352 A C 2.345 179.912 177.584 -0.028 0.000 1.199 352 A CA 2.449 54.477 52.037 -0.016 0.000 0.621 352 A CB -0.941 18.094 19.000 0.059 0.000 0.835 352 A HN 0.352 nan 8.150 nan 0.000 0.445 353 V N 0.439 120.326 119.914 -0.044 0.000 2.594 353 V HA -0.244 3.876 4.120 0.001 0.000 0.253 353 V C 2.459 178.450 176.094 -0.170 0.000 1.069 353 V CA 2.209 64.430 62.300 -0.132 0.000 1.082 353 V CB -0.932 30.876 31.823 -0.025 0.000 0.680 353 V HN 0.756 nan 8.190 nan 0.000 0.469 354 E N -0.037 120.085 120.200 -0.130 0.000 2.047 354 E HA -0.189 4.161 4.350 0.001 0.000 0.191 354 E C 2.196 178.789 176.600 -0.012 0.000 0.987 354 E CA 1.228 57.563 56.400 -0.108 0.000 0.799 354 E CB -0.123 29.482 29.700 -0.159 0.000 0.752 354 E HN 0.457 nan 8.360 nan 0.000 0.449 355 F N 1.369 121.257 119.950 -0.102 0.000 2.026 355 F HA -0.179 4.349 4.527 0.000 0.000 0.296 355 F C 2.605 178.357 175.800 -0.080 0.000 1.133 355 F CA 1.178 59.119 58.000 -0.099 0.000 1.188 355 F CB -1.445 37.484 39.000 -0.118 0.000 0.968 355 F HN 0.129 nan 8.300 nan 0.000 0.476 356 A N 0.034 122.895 122.820 0.069 0.000 1.869 356 A HA -0.310 4.010 4.320 0.001 0.000 0.218 356 A C 2.441 179.967 177.584 -0.097 0.000 1.203 356 A CA 2.474 54.458 52.037 -0.088 0.000 0.638 356 A CB -1.067 17.605 19.000 -0.546 0.000 0.831 356 A HN 0.384 nan 8.150 nan 0.000 0.450 357 R N -0.732 119.661 120.500 -0.179 0.000 2.080 357 R HA -0.153 4.187 4.340 0.001 0.000 0.236 357 R C 2.159 178.447 176.300 -0.020 0.000 1.137 357 R CA 1.942 57.975 56.100 -0.112 0.000 0.943 357 R CB -0.499 29.730 30.300 -0.118 0.000 0.846 357 R HN 0.474 nan 8.270 nan 0.000 0.431 358 L N 0.260 121.500 121.223 0.028 0.000 2.027 358 L HA -0.174 4.167 4.340 0.001 0.000 0.206 358 L C 2.202 179.138 176.870 0.111 0.000 1.074 358 L CA 1.789 56.666 54.840 0.061 0.000 0.745 358 L CB -1.105 41.006 42.059 0.087 0.000 0.898 358 L HN 0.249 nan 8.230 nan 0.000 0.433 359 Y N 1.149 121.433 120.300 -0.027 0.000 2.014 359 Y HA -0.348 4.203 4.550 0.000 0.000 0.272 359 Y C 2.526 178.405 175.900 -0.033 0.000 1.164 359 Y CA 1.851 59.916 58.100 -0.058 0.000 1.114 359 Y CB -1.287 37.108 38.460 -0.108 0.000 0.961 359 Y HN 0.317 nan 8.280 nan 0.000 0.489 360 A N -0.458 122.290 122.820 -0.120 0.000 1.940 360 A HA -0.263 4.057 4.320 0.001 0.000 0.221 360 A C 2.453 179.979 177.584 -0.096 0.000 1.190 360 A CA 2.864 54.789 52.037 -0.186 0.000 0.647 360 A CB -1.458 17.487 19.000 -0.092 0.000 0.821 360 A HN 0.389 nan 8.150 nan 0.000 0.457 361 V N -0.508 119.388 119.914 -0.030 0.000 2.379 361 V HA -0.221 3.900 4.120 0.001 0.000 0.245 361 V C 2.459 178.578 176.094 0.042 0.000 1.044 361 V CA 2.092 64.393 62.300 0.001 0.000 1.036 361 V CB -0.700 31.118 31.823 -0.009 0.000 0.664 361 V HN 0.718 nan 8.190 nan 0.000 0.453 362 E N 0.152 120.384 120.200 0.052 0.000 2.051 362 E HA -0.196 4.154 4.350 0.001 0.000 0.192 362 E C 2.280 178.959 176.600 0.131 0.000 0.991 362 E CA 1.293 57.767 56.400 0.123 0.000 0.799 362 E CB -0.084 29.701 29.700 0.142 0.000 0.748 362 E HN 0.531 nan 8.360 nan 0.000 0.449 363 L N 0.650 121.868 121.223 -0.009 0.000 1.970 363 L HA -0.238 4.102 4.340 0.001 0.000 0.212 363 L C 2.768 179.675 176.870 0.062 0.000 1.071 363 L CA 1.878 56.696 54.840 -0.036 0.000 0.751 363 L CB -0.597 41.324 42.059 -0.230 0.000 0.889 363 L HN 0.276 nan 8.230 nan 0.000 0.432 364 E N -0.825 119.397 120.200 0.036 0.000 2.160 364 E HA -0.300 4.050 4.350 0.001 0.000 0.195 364 E C 2.172 178.838 176.600 0.110 0.000 0.991 364 E CA 1.171 57.608 56.400 0.060 0.000 0.810 364 E CB -0.114 29.606 29.700 0.034 0.000 0.742 364 E HN 0.516 nan 8.360 nan 0.000 0.466 365 H N -0.925 118.169 119.070 0.040 0.000 2.353 365 H HA -0.201 4.355 4.556 0.000 0.000 0.300 365 H C 1.963 177.331 175.328 0.066 0.000 1.090 365 H CA 1.772 57.847 56.048 0.045 0.000 1.327 365 H CB -0.169 29.623 29.762 0.049 0.000 1.383 365 H HN 0.321 nan 8.280 nan 0.000 0.508 366 Y N 1.687 121.937 120.300 -0.084 0.000 2.145 366 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 366 Y C 2.792 178.631 175.900 -0.102 0.000 1.145 366 Y CA 2.155 60.175 58.100 -0.132 0.000 1.148 366 Y CB -0.359 38.074 38.460 -0.045 0.000 0.981 366 Y HN 0.319 nan 8.280 nan 0.000 0.507 367 E N 0.238 120.467 120.200 0.048 0.000 2.038 367 E HA -0.269 4.082 4.350 0.001 0.000 0.195 367 E C 2.132 178.670 176.600 -0.103 0.000 1.000 367 E CA 1.730 58.123 56.400 -0.013 0.000 0.803 367 E CB -0.143 29.593 29.700 0.061 0.000 0.750 367 E HN 0.468 nan 8.360 nan 0.000 0.448 368 K N 0.053 120.406 120.400 -0.078 0.000 2.152 368 K HA -0.151 4.170 4.320 0.001 0.000 0.206 368 K C 2.251 178.762 176.600 -0.147 0.000 1.048 368 K CA 1.026 57.265 56.287 -0.080 0.000 0.933 368 K CB -0.049 32.433 32.500 -0.029 0.000 0.721 368 K HN 0.246 nan 8.250 nan 0.000 0.447 369 L N 0.523 121.589 121.223 -0.261 0.000 2.071 369 L HA -0.110 4.230 4.340 0.001 0.000 0.201 369 L C 1.985 178.668 176.870 -0.311 0.000 1.076 369 L CA 0.956 55.615 54.840 -0.302 0.000 0.755 369 L CB -0.048 41.757 42.059 -0.423 0.000 0.915 369 L HN 0.073 nan 8.230 nan 0.000 0.445 370 E N -0.300 119.610 120.200 -0.484 0.000 2.442 370 E HA 0.061 4.411 4.350 0.001 0.000 0.195 370 E C 1.472 177.928 176.600 -0.239 0.000 1.030 370 E CA 0.763 56.906 56.400 -0.428 0.000 0.869 370 E CB 0.396 29.644 29.700 -0.754 0.000 0.857 370 E HN 0.502 nan 8.360 nan 0.000 0.505 371 G N 0.379 109.063 108.800 -0.192 0.000 2.176 371 G HA2 -0.263 3.697 3.960 0.001 0.000 0.253 371 G HA3 -0.263 3.697 3.960 0.001 0.000 0.253 371 G C 0.228 175.106 174.900 -0.037 0.000 0.979 371 G CA 0.436 45.483 45.100 -0.089 0.000 0.641 371 G HN 0.161 nan 8.290 nan 0.000 0.530 372 V N 1.725 121.621 119.914 -0.030 0.000 2.808 372 V HA 0.581 4.701 4.120 0.001 0.000 0.308 372 V C -2.065 174.123 176.094 0.156 0.000 1.099 372 V CA -1.433 60.907 62.300 0.066 0.000 0.920 372 V CB 2.613 34.491 31.823 0.092 0.000 1.014 372 V HN 0.129 nan 8.190 nan 0.000 0.425 373 P HA 0.187 nan 4.420 nan 0.000 0.270 373 P C -0.293 177.136 177.300 0.216 0.000 1.223 373 P CA -0.130 63.087 63.100 0.195 0.000 0.785 373 P CB 0.886 32.660 31.700 0.124 0.000 0.923 374 L N 0.916 122.210 121.223 0.119 0.000 2.473 374 L HA 0.085 4.426 4.340 0.001 0.000 0.268 374 L C 1.235 178.108 176.870 0.004 0.000 1.215 374 L CA 0.006 54.803 54.840 -0.071 0.000 0.823 374 L CB -0.331 41.564 42.059 -0.274 0.000 1.099 374 L HN 0.401 nan 8.230 nan 0.000 0.483 375 T N 0.603 115.157 114.554 0.000 0.000 2.855 375 T HA -0.097 4.253 4.350 0.001 0.000 0.322 375 T C 0.843 175.566 174.700 0.040 0.000 1.088 375 T CA -0.179 61.958 62.100 0.061 0.000 1.104 375 T CB 0.326 69.222 68.868 0.046 0.000 0.996 375 T HN 0.425 nan 8.240 nan 0.000 0.549 376 F N 1.747 121.672 119.950 -0.043 0.000 2.161 376 F HA -0.095 4.432 4.527 0.001 0.000 0.300 376 F C 2.364 178.114 175.800 -0.083 0.000 1.089 376 F CA 1.457 59.423 58.000 -0.055 0.000 1.282 376 F CB -0.822 38.144 39.000 -0.058 0.000 1.010 376 F HN 0.696 nan 8.300 nan 0.000 0.485 377 A N 0.202 122.986 122.820 -0.061 0.000 1.892 377 A HA -0.128 4.192 4.320 0.001 0.000 0.218 377 A C 2.552 179.968 177.584 -0.280 0.000 1.188 377 A CA 1.935 53.868 52.037 -0.173 0.000 0.631 377 A CB -1.779 17.192 19.000 -0.049 0.000 0.822 377 A HN 0.493 nan 8.150 nan 0.000 0.447 378 G N -0.445 108.228 108.800 -0.211 0.000 2.433 378 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 378 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 378 G C 1.640 176.382 174.900 -0.263 0.000 1.186 378 G CA 1.076 46.035 45.100 -0.235 0.000 0.779 378 G HN 0.575 nan 8.290 nan 0.000 0.543 379 K N -0.048 120.196 120.400 -0.261 0.000 2.089 379 K HA -0.111 4.210 4.320 0.001 0.000 0.210 379 K C 2.414 178.859 176.600 -0.258 0.000 1.048 379 K CA 1.309 57.475 56.287 -0.200 0.000 0.926 379 K CB -0.318 32.047 32.500 -0.226 0.000 0.714 379 K HN 0.336 nan 8.250 nan 0.000 0.448 380 I N 1.052 121.313 120.570 -0.516 0.000 2.179 380 I HA -0.302 3.869 4.170 0.001 0.000 0.242 380 I C 2.249 178.078 176.117 -0.481 0.000 1.088 380 I CA 1.178 62.149 61.300 -0.550 0.000 1.357 380 I CB -0.299 37.173 38.000 -0.880 0.000 1.051 380 I HN 0.237 nan 8.210 nan 0.000 0.409 381 N N 0.650 119.073 118.700 -0.461 0.000 2.120 381 N HA -0.168 4.573 4.740 0.001 0.000 0.188 381 N C 1.935 177.321 175.510 -0.208 0.000 1.024 381 N CA 1.243 54.096 53.050 -0.330 0.000 0.852 381 N CB 0.059 38.410 38.487 -0.227 0.000 1.003 381 N HN 0.028 nan 8.380 nan 0.000 0.424 382 R N 0.726 121.115 120.500 -0.184 0.000 2.080 382 R HA -0.092 4.249 4.340 0.001 0.000 0.236 382 R C 2.239 178.378 176.300 -0.268 0.000 1.137 382 R CA 0.757 56.775 56.100 -0.138 0.000 0.943 382 R CB -1.490 28.798 30.300 -0.020 0.000 0.846 382 R HN 0.371 nan 8.270 nan 0.000 0.431 383 L N 0.513 121.455 121.223 -0.469 0.000 2.042 383 L HA -0.203 4.137 4.340 0.001 0.000 0.210 383 L C 2.256 178.767 176.870 -0.599 0.000 1.076 383 L CA 1.754 56.063 54.840 -0.884 0.000 0.749 383 L CB -0.442 40.920 42.059 -1.162 0.000 0.893 383 L HN 0.223 nan 8.230 nan 0.000 0.432 384 A N 0.098 122.807 122.820 -0.185 0.000 1.908 384 A HA -0.238 4.082 4.320 0.001 0.000 0.218 384 A C 2.093 179.671 177.584 -0.011 0.000 1.181 384 A CA 1.949 54.070 52.037 0.140 0.000 0.627 384 A CB -0.767 18.352 19.000 0.198 0.000 0.818 384 A HN 0.510 nan 8.150 nan 0.000 0.445 385 I N -1.327 119.200 120.570 -0.072 0.000 2.099 385 I HA -0.336 3.835 4.170 0.001 0.000 0.239 385 I C 2.705 178.771 176.117 -0.084 0.000 1.066 385 I CA 2.050 63.320 61.300 -0.050 0.000 1.324 385 I CB -0.346 37.626 38.000 -0.046 0.000 1.037 385 I HN 0.427 nan 8.210 nan 0.000 0.401 386 M N 0.398 119.890 119.600 -0.180 0.000 2.103 386 M HA -0.280 4.200 4.480 0.001 0.000 0.255 386 M C 2.239 178.430 176.300 -0.183 0.000 1.074 386 M CA 2.003 57.178 55.300 -0.208 0.000 1.090 386 M CB -0.138 32.197 32.600 -0.443 0.000 1.325 386 M HN 0.071 nan 8.290 nan 0.000 0.403 387 V N -0.325 119.402 119.914 -0.311 0.000 2.343 387 V HA -0.279 3.842 4.120 0.001 0.000 0.247 387 V C 2.347 178.462 176.094 0.034 0.000 1.051 387 V CA 2.269 64.477 62.300 -0.153 0.000 1.036 387 V CB -0.897 30.813 31.823 -0.188 0.000 0.654 387 V HN 0.526 nan 8.190 nan 0.000 0.451 388 R N 0.713 121.229 120.500 0.026 0.000 2.081 388 R HA -0.097 4.244 4.340 0.001 0.000 0.235 388 R C 1.997 178.328 176.300 0.051 0.000 1.131 388 R CA 1.515 57.645 56.100 0.050 0.000 0.960 388 R CB -0.696 29.633 30.300 0.048 0.000 0.856 388 R HN 0.529 nan 8.270 nan 0.000 0.436 389 G N -0.312 108.515 108.800 0.045 0.000 3.229 389 G HA2 -0.181 3.779 3.960 0.001 0.000 0.214 389 G HA3 -0.181 3.779 3.960 0.001 0.000 0.214 389 G C 0.398 175.346 174.900 0.079 0.000 1.256 389 G CA 0.364 45.495 45.100 0.052 0.000 1.042 389 G HN 0.450 nan 8.290 nan 0.000 0.497 390 N N -1.104 117.654 118.700 0.096 0.000 2.081 390 N HA 0.125 4.866 4.740 0.001 0.000 0.230 390 N C 1.544 177.097 175.510 0.072 0.000 1.351 390 N CA -0.390 52.721 53.050 0.101 0.000 0.840 390 N CB -0.014 38.601 38.487 0.213 0.000 1.189 390 N HN 0.123 nan 8.380 nan 0.000 0.503 391 L N 0.300 121.560 121.223 0.062 0.000 2.046 391 L HA -0.048 4.293 4.340 0.001 0.000 0.208 391 L C 2.171 179.060 176.870 0.031 0.000 1.077 391 L CA 1.680 56.548 54.840 0.047 0.000 0.747 391 L CB -0.454 41.630 42.059 0.041 0.000 0.896 391 L HN 0.307 nan 8.230 nan 0.000 0.432 392 A N 0.035 122.870 122.820 0.025 0.000 1.881 392 A HA -0.355 3.965 4.320 0.001 0.000 0.219 392 A C 2.430 180.019 177.584 0.009 0.000 1.215 392 A CA 2.499 54.545 52.037 0.015 0.000 0.648 392 A CB -1.095 17.912 19.000 0.012 0.000 0.832 392 A HN 0.573 nan 8.150 nan 0.000 0.455 393 A N -0.513 122.311 122.820 0.006 0.000 1.845 393 A HA 0.126 4.447 4.320 0.001 0.000 0.215 393 A C 2.593 180.175 177.584 -0.003 0.000 1.195 393 A CA 2.643 54.675 52.037 -0.007 0.000 0.616 393 A CB -1.319 17.667 19.000 -0.025 0.000 0.832 393 A HN 1.358 nan 8.150 nan 0.000 0.443 394 A N -1.016 121.809 122.820 0.009 0.000 1.948 394 A HA -0.211 4.109 4.320 0.001 0.000 0.220 394 A C 2.176 179.768 177.584 0.014 0.000 1.177 394 A CA 2.186 54.232 52.037 0.016 0.000 0.636 394 A CB -0.561 18.462 19.000 0.039 0.000 0.815 394 A HN 0.463 nan 8.150 nan 0.000 0.449 395 M N -0.725 118.883 119.600 0.013 0.000 2.080 395 M HA -0.214 4.266 4.480 0.001 0.000 0.260 395 M C 2.258 178.561 176.300 0.005 0.000 1.068 395 M CA 1.854 57.160 55.300 0.010 0.000 1.109 395 M CB -1.443 31.162 32.600 0.010 0.000 1.342 395 M HN 0.579 nan 8.290 nan 0.000 0.405 396 Q N -1.682 118.119 119.800 0.002 0.000 2.096 396 Q HA 0.027 4.368 4.340 0.001 0.000 0.197 396 Q C 1.794 177.792 176.000 -0.003 0.000 0.964 396 Q CA 1.332 57.134 55.803 -0.002 0.000 0.838 396 Q CB 0.157 28.892 28.738 -0.005 0.000 0.906 396 Q HN 0.712 nan 8.270 nan 0.000 0.444 397 G N -1.024 107.773 108.800 -0.005 0.000 4.073 397 G HA2 -0.063 3.897 3.960 0.001 0.000 0.183 397 G HA3 -0.063 3.897 3.960 0.001 0.000 0.183 397 G C -0.378 174.515 174.900 -0.012 0.000 0.873 397 G CA -0.606 44.490 45.100 -0.007 0.000 0.937 397 G HN 0.040 nan 8.290 nan 0.000 0.344 398 L N 2.896 124.106 121.223 -0.022 0.000 2.752 398 L HA 0.357 4.698 4.340 0.001 0.000 0.251 398 L C 0.213 177.060 176.870 -0.037 0.000 1.436 398 L CA 0.160 54.975 54.840 -0.041 0.000 1.181 398 L CB -0.447 41.575 42.059 -0.061 0.000 1.414 398 L HN 0.280 nan 8.230 nan 0.000 0.448 399 L N 1.899 123.113 121.223 -0.014 0.000 2.265 399 L HA 0.679 5.019 4.340 0.001 0.000 0.288 399 L C 0.204 177.085 176.870 0.018 0.000 1.058 399 L CA -0.306 54.542 54.840 0.013 0.000 0.809 399 L CB 0.774 42.848 42.059 0.025 0.000 1.179 399 L HN 0.363 nan 8.230 nan 0.000 0.429 400 A N 5.852 128.705 122.820 0.056 0.000 2.332 400 A HA 0.681 5.002 4.320 0.001 0.000 0.300 400 A C -1.523 176.202 177.584 0.235 0.000 1.153 400 A CA -0.449 51.654 52.037 0.109 0.000 0.764 400 A CB 0.879 19.856 19.000 -0.039 0.000 1.174 400 A HN 0.606 nan 8.150 nan 0.000 0.467 401 L N 5.412 126.733 121.223 0.162 0.000 2.318 401 L HA 0.553 4.893 4.340 0.001 0.000 0.277 401 L C -2.254 174.678 176.870 0.104 0.000 1.008 401 L CA -1.614 53.304 54.840 0.131 0.000 0.846 401 L CB 1.941 44.065 42.059 0.108 0.000 1.220 401 L HN 0.481 nan 8.230 nan 0.000 0.423 402 P HA 0.274 nan 4.420 nan 0.000 0.278 402 P C -1.307 176.038 177.300 0.076 0.000 1.258 402 P CA -0.550 62.522 63.100 -0.047 0.000 0.811 402 P CB 1.707 33.169 31.700 -0.396 0.000 1.063 403 L N 1.670 122.953 121.223 0.100 0.000 2.441 403 L HA 0.376 4.717 4.340 0.001 0.000 0.270 403 L C -1.206 175.774 176.870 0.182 0.000 0.973 403 L CA -1.129 53.822 54.840 0.185 0.000 0.842 403 L CB 1.671 43.821 42.059 0.151 0.000 1.239 403 L HN 0.202 nan 8.230 nan 0.000 0.406 404 L N 4.847 126.226 121.223 0.259 0.000 2.289 404 L HA 0.803 5.144 4.340 0.001 0.000 0.285 404 L C -0.306 176.728 176.870 0.274 0.000 1.049 404 L CA 0.088 55.083 54.840 0.258 0.000 0.804 404 L CB 1.511 43.758 42.059 0.313 0.000 1.195 404 L HN 0.632 nan 8.230 nan 0.000 0.428 405 A N 3.355 126.330 122.820 0.258 0.000 2.371 405 A HA 0.948 5.269 4.320 0.001 0.000 0.311 405 A C -0.313 177.435 177.584 0.273 0.000 1.068 405 A CA 0.151 52.334 52.037 0.243 0.000 0.744 405 A CB 1.369 20.483 19.000 0.191 0.000 1.239 405 A HN 0.952 nan 8.150 nan 0.000 0.435 406 G N -0.560 108.381 108.800 0.236 0.000 2.649 406 G HA2 0.521 4.481 3.960 0.001 0.000 0.290 406 G HA3 0.521 4.481 3.960 0.001 0.000 0.290 406 G C -2.168 172.736 174.900 0.007 0.000 1.426 406 G CA -0.414 44.815 45.100 0.214 0.000 0.794 406 G HN 0.893 nan 8.290 nan 0.000 0.483 407 Y N 0.971 121.219 120.300 -0.086 0.000 2.338 407 Y HA 0.477 5.027 4.550 0.001 0.000 0.328 407 Y C -0.696 175.014 175.900 -0.317 0.000 0.965 407 Y CA -0.855 57.144 58.100 -0.168 0.000 1.208 407 Y CB 1.879 40.360 38.460 0.036 0.000 1.132 407 Y HN 0.469 nan 8.280 nan 0.000 0.469 408 D N 6.357 126.331 120.400 -0.709 0.000 2.359 408 D HA 0.049 4.690 4.640 0.001 0.000 0.250 408 D C 1.357 177.357 176.300 -0.500 0.000 1.264 408 D CA 0.036 53.706 54.000 -0.549 0.000 0.911 408 D CB 0.351 40.849 40.800 -0.504 0.000 1.056 408 D HN 0.703 nan 8.370 nan 0.000 0.499 409 I N 0.495 120.819 120.570 -0.410 0.000 2.850 409 I HA -0.134 4.037 4.170 0.001 0.000 0.266 409 I C 0.624 176.651 176.117 -0.150 0.000 1.257 409 I CA 1.123 62.243 61.300 -0.300 0.000 1.465 409 I CB -0.326 37.364 38.000 -0.517 0.000 1.091 409 I HN 0.370 nan 8.210 nan 0.000 0.467 410 H N 1.059 120.041 119.070 -0.147 0.000 2.652 410 H HA 0.510 5.067 4.556 0.001 0.000 0.274 410 H C 1.315 176.576 175.328 -0.111 0.000 1.021 410 H CA -0.255 55.736 56.048 -0.096 0.000 1.187 410 H CB 0.400 30.128 29.762 -0.056 0.000 1.505 410 H HN 0.434 nan 8.280 nan 0.000 0.530 411 A N 0.672 123.444 122.820 -0.081 0.000 2.520 411 A HA 0.019 4.339 4.320 0.001 0.000 0.235 411 A C 1.378 178.917 177.584 -0.075 0.000 1.065 411 A CA 0.134 52.100 52.037 -0.120 0.000 0.764 411 A CB 0.352 19.202 19.000 -0.251 0.000 1.002 411 A HN 0.351 nan 8.150 nan 0.000 0.502 412 S N 0.306 115.972 115.700 -0.057 0.000 2.354 412 S HA -0.156 4.314 4.470 0.001 0.000 0.219 412 S C 0.884 175.461 174.600 -0.038 0.000 1.035 412 S CA 1.921 60.099 58.200 -0.037 0.000 1.037 412 S CB -0.292 62.890 63.200 -0.029 0.000 0.956 412 S HN 0.944 nan 8.310 nan 0.000 0.428 413 D N 2.142 122.512 120.400 -0.050 0.000 2.428 413 D HA 0.282 4.923 4.640 0.001 0.000 0.221 413 D C -2.725 173.534 176.300 -0.069 0.000 1.123 413 D CA -2.447 51.527 54.000 -0.042 0.000 0.869 413 D CB 1.126 41.906 40.800 -0.033 0.000 1.032 413 D HN -0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.066 nan 4.420 nan 0.000 0.238 414 P C -0.248 177.068 177.300 0.027 0.000 1.714 414 P CA 0.369 63.449 63.100 -0.033 0.000 0.908 414 P CB 0.081 31.813 31.700 0.054 0.000 1.893 415 Q N -1.260 118.524 119.800 -0.028 0.000 1.988 415 Q HA 0.170 4.511 4.340 0.001 0.000 0.202 415 Q C 0.378 176.346 176.000 -0.055 0.000 0.760 415 Q CA 0.207 56.008 55.803 -0.005 0.000 0.940 415 Q CB 0.720 29.465 28.738 0.011 0.000 1.214 415 Q HN 0.048 nan 8.270 nan 0.000 0.432 416 S N -0.547 115.090 115.700 -0.105 0.000 2.701 416 S HA 0.255 4.726 4.470 0.001 0.000 0.242 416 S C 1.033 175.494 174.600 -0.231 0.000 1.025 416 S CA 0.354 58.480 58.200 -0.123 0.000 1.016 416 S CB 1.097 64.247 63.200 -0.083 0.000 0.977 416 S HN 0.349 nan 8.310 nan 0.000 0.546 417 A N 1.575 124.165 122.820 -0.384 0.000 2.248 417 A HA 0.344 4.665 4.320 0.001 0.000 0.210 417 A C 1.331 178.478 177.584 -0.729 0.000 1.174 417 A CA 0.471 52.074 52.037 -0.724 0.000 0.750 417 A CB -0.664 17.555 19.000 -1.301 0.000 0.780 417 A HN 0.444 nan 8.150 nan 0.000 0.478 418 G N -0.133 108.438 108.800 -0.381 0.000 2.361 418 G HA2 0.455 4.416 3.960 0.001 0.000 0.260 418 G HA3 0.455 4.416 3.960 0.001 0.000 0.260 418 G C -0.241 174.544 174.900 -0.192 0.000 1.261 418 G CA -0.295 44.684 45.100 -0.200 0.000 0.897 418 G HN 0.311 nan 8.290 nan 0.000 0.499 419 R N 0.935 121.329 120.500 -0.176 0.000 2.621 419 R HA 0.600 4.940 4.340 0.001 0.000 0.292 419 R C -0.567 175.779 176.300 0.076 0.000 0.969 419 R CA -0.616 55.417 56.100 -0.113 0.000 0.887 419 R CB 2.060 32.126 30.300 -0.389 0.000 1.180 419 R HN 0.466 nan 8.270 nan 0.000 0.450 420 I N 2.964 123.607 120.570 0.122 0.000 2.447 420 I HA 0.404 4.574 4.170 0.001 0.000 0.287 420 I C -0.924 175.297 176.117 0.175 0.000 1.023 420 I CA -1.000 60.397 61.300 0.160 0.000 1.083 420 I CB 2.051 40.122 38.000 0.119 0.000 1.245 420 I HN 0.192 nan 8.210 nan 0.000 0.434 421 V N 4.770 124.814 119.914 0.216 0.000 2.407 421 V HA 0.417 4.538 4.120 0.001 0.000 0.291 421 V C 0.202 176.393 176.094 0.161 0.000 1.018 421 V CA -0.638 61.757 62.300 0.158 0.000 0.842 421 V CB 1.479 33.386 31.823 0.139 0.000 0.996 421 V HN 0.822 nan 8.190 nan 0.000 0.426 422 S N 3.984 119.724 115.700 0.066 0.000 2.616 422 S HA 0.833 5.303 4.470 0.001 0.000 0.277 422 S C -0.932 173.667 174.600 -0.002 0.000 1.234 422 S CA -0.484 57.782 58.200 0.111 0.000 1.028 422 S CB 1.337 64.569 63.200 0.053 0.000 0.988 422 S HN 0.349 nan 8.310 nan 0.000 0.522 423 F N 0.358 120.341 119.950 0.056 0.000 2.561 423 F HA 0.485 5.012 4.527 0.001 0.000 0.321 423 F C 0.153 175.975 175.800 0.038 0.000 1.065 423 F CA -0.789 57.246 58.000 0.058 0.000 0.934 423 F CB 1.862 40.864 39.000 0.004 0.000 1.215 423 F HN 0.601 nan 8.300 nan 0.000 0.471 424 D N 1.116 121.642 120.400 0.210 0.000 2.168 424 D HA 0.448 5.089 4.640 0.001 0.000 0.246 424 D C 0.789 177.171 176.300 0.137 0.000 1.050 424 D CA -0.122 53.947 54.000 0.115 0.000 0.857 424 D CB 2.021 42.847 40.800 0.045 0.000 1.169 424 D HN 0.602 nan 8.370 nan 0.000 0.453 425 A N 3.504 126.382 122.820 0.096 0.000 1.997 425 A HA -0.171 4.149 4.320 0.001 0.000 0.221 425 A C 1.914 179.546 177.584 0.080 0.000 1.172 425 A CA 2.312 54.401 52.037 0.087 0.000 0.645 425 A CB -0.610 18.427 19.000 0.062 0.000 0.813 425 A HN 0.622 nan 8.150 nan 0.000 0.454 426 A N -2.567 120.293 122.820 0.067 0.000 2.123 426 A HA 0.411 4.731 4.320 0.001 0.000 0.214 426 A C 1.779 179.409 177.584 0.077 0.000 1.152 426 A CA 1.401 53.472 52.037 0.057 0.000 0.728 426 A CB -0.483 18.536 19.000 0.032 0.000 0.814 426 A HN 1.895 nan 8.150 nan 0.000 0.464 427 G N -2.371 106.500 108.800 0.118 0.000 2.164 427 G HA2 0.114 4.074 3.960 0.001 0.000 0.154 427 G HA3 0.114 4.074 3.960 0.001 0.000 0.154 427 G C 0.573 175.613 174.900 0.234 0.000 1.014 427 G CA 0.036 45.241 45.100 0.176 0.000 0.683 427 G HN 1.165 nan 8.290 nan 0.000 0.500 428 G N -0.247 108.633 108.800 0.133 0.000 2.580 428 G HA2 0.632 4.593 3.960 0.001 0.000 0.278 428 G HA3 0.632 4.593 3.960 0.001 0.000 0.278 428 G C 0.127 175.022 174.900 -0.008 0.000 1.212 428 G CA -0.103 44.994 45.100 -0.004 0.000 0.939 428 G HN 1.252 nan 8.290 nan 0.000 0.513 429 W N -0.221 120.893 121.300 -0.309 0.000 3.818 429 W HA 0.416 5.076 4.660 0.001 0.000 0.283 429 W C -1.660 174.662 176.519 -0.329 0.000 1.265 429 W CA -1.204 55.811 57.345 -0.550 0.000 1.226 429 W CB 0.434 29.318 29.460 -0.960 0.000 1.281 429 W HN 0.429 nan 8.180 nan 0.000 0.539 430 N N 3.232 121.862 118.700 -0.118 0.000 2.352 430 N HA 0.422 5.162 4.740 0.001 0.000 0.291 430 N C -0.716 174.829 175.510 0.058 0.000 1.040 430 N CA -0.721 52.275 53.050 -0.090 0.000 0.864 430 N CB 2.657 41.069 38.487 -0.125 0.000 1.440 430 N HN 0.402 nan 8.380 nan 0.000 0.483 431 I N 1.893 122.551 120.570 0.146 0.000 2.505 431 I HA -0.049 4.121 4.170 0.001 0.000 0.287 431 I C 1.785 177.946 176.117 0.074 0.000 1.104 431 I CA -0.055 61.336 61.300 0.151 0.000 1.387 431 I CB 0.589 38.707 38.000 0.197 0.000 1.404 431 I HN 0.393 nan 8.210 nan 0.000 0.528 432 E N 5.529 125.768 120.200 0.065 0.000 2.085 432 E HA -0.212 4.139 4.350 0.001 0.000 0.194 432 E C 0.706 177.324 176.600 0.030 0.000 0.994 432 E CA 0.840 57.259 56.400 0.031 0.000 0.801 432 E CB -0.116 29.603 29.700 0.031 0.000 0.743 432 E HN 0.783 nan 8.360 nan 0.000 0.453 433 E N 0.307 120.534 120.200 0.045 0.000 2.106 433 E HA -0.287 4.063 4.350 0.001 0.000 0.175 433 E C 0.208 176.839 176.600 0.053 0.000 1.448 433 E CA 0.957 57.383 56.400 0.045 0.000 0.672 433 E CB -1.462 28.259 29.700 0.035 0.000 1.057 433 E HN 0.389 nan 8.360 nan 0.000 0.321 434 E N -1.036 119.206 120.200 0.069 0.000 2.594 434 E HA 0.130 4.481 4.350 0.001 0.000 0.173 434 E C 1.087 177.748 176.600 0.101 0.000 0.905 434 E CA 0.401 56.859 56.400 0.097 0.000 1.344 434 E CB 0.171 29.924 29.700 0.088 0.000 1.156 434 E HN 0.587 nan 8.360 nan 0.000 0.578 435 G N 1.252 110.098 108.800 0.076 0.000 2.498 435 G HA2 -0.325 3.635 3.960 0.001 0.000 0.229 435 G HA3 -0.325 3.635 3.960 0.001 0.000 0.229 435 G C -0.236 174.658 174.900 -0.010 0.000 1.156 435 G CA 0.855 45.959 45.100 0.006 0.000 0.680 435 G HN 0.298 nan 8.290 nan 0.000 0.512 436 Y N 0.217 120.321 120.300 -0.327 0.000 2.536 436 Y HA 0.926 5.477 4.550 0.001 0.000 0.347 436 Y C -0.443 175.403 175.900 -0.090 0.000 1.000 436 Y CA -2.838 55.143 58.100 -0.199 0.000 1.051 436 Y CB 1.404 39.699 38.460 -0.275 0.000 1.259 436 Y HN 0.464 nan 8.280 nan 0.000 0.468 437 Q N 1.477 121.257 119.800 -0.034 0.000 2.472 437 Q HA 0.864 5.204 4.340 0.001 0.000 0.281 437 Q C -2.121 173.866 176.000 -0.023 0.000 0.997 437 Q CA -0.331 55.412 55.803 -0.100 0.000 0.828 437 Q CB 2.533 31.256 28.738 -0.025 0.000 1.443 437 Q HN 1.265 nan 8.270 nan 0.000 0.390 438 A N 1.198 123.996 122.820 -0.036 0.000 2.549 438 A HA 0.827 5.148 4.320 0.001 0.000 0.297 438 A C -1.407 176.191 177.584 0.023 0.000 1.061 438 A CA -0.084 51.964 52.037 0.018 0.000 0.690 438 A CB 1.458 20.474 19.000 0.025 0.000 1.287 438 A HN 1.217 nan 8.150 nan 0.000 0.402 439 V N -0.742 119.203 119.914 0.052 0.000 2.709 439 V HA 1.036 5.156 4.120 0.001 0.000 0.308 439 V C 0.107 176.238 176.094 0.061 0.000 1.062 439 V CA 0.241 62.574 62.300 0.055 0.000 0.901 439 V CB 0.841 32.709 31.823 0.075 0.000 1.003 439 V HN 2.723 nan 8.190 nan 0.000 0.425 440 G N 2.576 111.408 108.800 0.054 0.000 2.359 440 G HA2 0.206 4.166 3.960 0.001 0.000 0.303 440 G HA3 0.206 4.166 3.960 0.001 0.000 0.303 440 G C 0.219 175.155 174.900 0.061 0.000 1.293 440 G CA -0.065 45.071 45.100 0.060 0.000 0.964 440 G HN 1.172 nan 8.290 nan 0.000 0.531 441 S N -0.648 115.092 115.700 0.066 0.000 2.392 441 S HA -0.033 4.437 4.470 0.001 0.000 0.232 441 S C 1.935 176.611 174.600 0.126 0.000 1.041 441 S CA 2.344 60.590 58.200 0.077 0.000 1.026 441 S CB -0.172 63.069 63.200 0.067 0.000 0.845 441 S HN 1.850 nan 8.310 nan 0.000 0.465 442 G N 0.421 109.313 108.800 0.153 0.000 3.863 442 G HA2 0.293 4.253 3.960 0.001 0.000 0.290 442 G HA3 0.293 4.253 3.960 0.001 0.000 0.290 442 G C 1.019 176.058 174.900 0.231 0.000 1.018 442 G CA 0.453 45.732 45.100 0.297 0.000 0.824 442 G HN 0.498 nan 8.290 nan 0.000 0.507 443 S N 0.422 116.186 115.700 0.107 0.000 2.370 443 S HA -0.117 4.353 4.470 0.001 0.000 0.226 443 S C 2.214 176.818 174.600 0.008 0.000 1.033 443 S CA 0.642 58.877 58.200 0.059 0.000 1.011 443 S CB -0.325 62.890 63.200 0.026 0.000 0.852 443 S HN 0.151 nan 8.310 nan 0.000 0.457 444 L N 0.239 121.413 121.223 -0.081 0.000 2.051 444 L HA -0.120 4.220 4.340 0.001 0.000 0.214 444 L C 2.238 178.962 176.870 -0.243 0.000 1.076 444 L CA 2.045 56.748 54.840 -0.230 0.000 0.758 444 L CB -1.244 40.571 42.059 -0.408 0.000 0.890 444 L HN 0.339 nan 8.230 nan 0.000 0.433 445 F N -0.315 119.642 119.950 0.012 0.000 2.098 445 F HA -0.055 4.472 4.527 0.001 0.000 0.294 445 F C 2.628 178.453 175.800 0.041 0.000 1.107 445 F CA 1.090 59.104 58.000 0.023 0.000 1.234 445 F CB -1.219 37.790 39.000 0.015 0.000 1.002 445 F HN 0.107 nan 8.300 nan 0.000 0.472 446 A N 0.709 123.669 122.820 0.234 0.000 1.859 446 A HA -0.262 4.058 4.320 0.001 0.000 0.217 446 A C 2.273 179.947 177.584 0.150 0.000 1.198 446 A CA 2.117 54.257 52.037 0.172 0.000 0.629 446 A CB -0.859 18.226 19.000 0.141 0.000 0.830 446 A HN 0.315 nan 8.150 nan 0.000 0.446 447 K N -0.623 119.820 120.400 0.071 0.000 2.113 447 K HA -0.163 4.157 4.320 0.001 0.000 0.208 447 K C 2.363 179.026 176.600 0.105 0.000 1.047 447 K CA 1.567 57.851 56.287 -0.005 0.000 0.928 447 K CB -0.304 32.104 32.500 -0.154 0.000 0.716 447 K HN 0.468 nan 8.250 nan 0.000 0.446 448 S N 0.370 116.124 115.700 0.090 0.000 2.436 448 S HA -0.082 4.389 4.470 0.001 0.000 0.228 448 S C 2.066 176.758 174.600 0.154 0.000 1.014 448 S CA 1.365 59.629 58.200 0.106 0.000 0.950 448 S CB -0.029 63.204 63.200 0.055 0.000 0.784 448 S HN 0.425 nan 8.310 nan 0.000 0.504 449 S N 1.030 116.833 115.700 0.172 0.000 2.356 449 S HA 0.030 4.500 4.470 0.001 0.000 0.219 449 S C 2.008 176.710 174.600 0.169 0.000 1.036 449 S CA 0.935 59.232 58.200 0.162 0.000 0.965 449 S CB -0.680 62.618 63.200 0.164 0.000 0.864 449 S HN 0.559 nan 8.310 nan 0.000 0.471 450 M N 1.301 121.027 119.600 0.211 0.000 2.426 450 M HA -0.122 4.359 4.480 0.001 0.000 0.261 450 M C 2.097 178.478 176.300 0.136 0.000 1.068 450 M CA 1.480 56.911 55.300 0.219 0.000 1.066 450 M CB -0.201 32.609 32.600 0.351 0.000 1.399 450 M HN 0.467 nan 8.290 nan 0.000 0.449 451 K N -0.022 120.539 120.400 0.269 0.000 2.057 451 K HA -0.163 4.158 4.320 0.001 0.000 0.206 451 K C 1.697 178.338 176.600 0.068 0.000 1.050 451 K CA 1.074 57.473 56.287 0.186 0.000 0.935 451 K CB 0.175 32.837 32.500 0.270 0.000 0.715 451 K HN 0.191 nan 8.250 nan 0.000 0.439 452 K N 0.727 121.181 120.400 0.090 0.000 2.076 452 K HA -0.014 4.306 4.320 0.001 0.000 0.204 452 K C 1.830 178.463 176.600 0.056 0.000 1.051 452 K CA 0.931 57.259 56.287 0.068 0.000 0.949 452 K CB -0.094 32.449 32.500 0.071 0.000 0.726 452 K HN 0.242 nan 8.250 nan 0.000 0.443 453 L N 0.301 121.564 121.223 0.068 0.000 2.627 453 L HA 0.054 4.394 4.340 0.001 0.000 0.232 453 L C 1.690 178.602 176.870 0.070 0.000 1.150 453 L CA -0.016 54.860 54.840 0.060 0.000 0.917 453 L CB -0.392 41.711 42.059 0.074 0.000 1.104 453 L HN -0.005 nan 8.230 nan 0.000 0.445 454 Y N 1.227 121.454 120.300 -0.121 0.000 2.314 454 Y HA -0.187 4.364 4.550 0.001 0.000 0.294 454 Y C 2.818 178.659 175.900 -0.098 0.000 1.119 454 Y CA 0.798 58.795 58.100 -0.172 0.000 1.179 454 Y CB -0.138 38.097 38.460 -0.376 0.000 1.025 454 Y HN 0.312 nan 8.280 nan 0.000 0.541 455 S N -0.059 115.569 115.700 -0.120 0.000 2.380 455 S HA -0.346 4.125 4.470 0.001 0.000 0.229 455 S C 1.749 176.246 174.600 -0.172 0.000 1.043 455 S CA 1.814 59.920 58.200 -0.156 0.000 1.038 455 S CB -0.854 62.308 63.200 -0.063 0.000 0.872 455 S HN 0.677 nan 8.310 nan 0.000 0.456 456 Q N 0.730 120.460 119.800 -0.116 0.000 2.439 456 Q HA 0.088 4.428 4.340 0.001 0.000 0.211 456 Q C -0.013 175.917 176.000 -0.118 0.000 0.978 456 Q CA 0.493 56.242 55.803 -0.090 0.000 0.897 456 Q CB -0.392 28.319 28.738 -0.045 0.000 0.956 456 Q HN 0.456 nan 8.270 nan 0.000 0.483 457 V N 0.828 120.619 119.914 -0.205 0.000 2.470 457 V HA -0.017 4.103 4.120 0.001 0.000 0.276 457 V C 0.822 176.824 176.094 -0.153 0.000 1.040 457 V CA 0.726 62.915 62.300 -0.184 0.000 1.008 457 V CB 1.293 32.958 31.823 -0.263 0.000 0.990 457 V HN 0.193 nan 8.190 nan 0.000 0.477 458 T N 2.435 116.939 114.554 -0.083 0.000 3.115 458 T HA 0.152 4.503 4.350 0.001 0.000 0.256 458 T C 0.186 174.884 174.700 -0.002 0.000 0.970 458 T CA 0.434 62.504 62.100 -0.049 0.000 1.010 458 T CB 0.361 69.197 68.868 -0.053 0.000 1.151 458 T HN 0.936 nan 8.240 nan 0.000 0.479 459 D N -1.084 119.281 120.400 -0.058 0.000 2.768 459 D HA 0.309 4.949 4.640 0.001 0.000 0.327 459 D C 1.247 177.252 176.300 -0.491 0.000 1.302 459 D CA -0.023 53.918 54.000 -0.098 0.000 0.897 459 D CB 0.777 41.539 40.800 -0.063 0.000 1.420 459 D HN 0.111 nan 8.370 nan 0.000 0.494 460 G N 0.496 108.858 108.800 -0.730 0.000 2.812 460 G HA2 -0.394 3.567 3.960 0.001 0.000 0.218 460 G HA3 -0.394 3.567 3.960 0.001 0.000 0.218 460 G C 1.033 175.638 174.900 -0.491 0.000 1.287 460 G CA 2.054 46.594 45.100 -0.934 0.000 0.796 460 G HN 0.679 nan 8.290 nan 0.000 0.649 461 D N -0.499 119.743 120.400 -0.263 0.000 2.158 461 D HA -0.147 4.493 4.640 0.001 0.000 0.197 461 D C 2.662 178.874 176.300 -0.148 0.000 0.995 461 D CA 1.692 55.594 54.000 -0.163 0.000 0.846 461 D CB -0.307 40.427 40.800 -0.110 0.000 0.941 461 D HN 0.259 nan 8.370 nan 0.000 0.456 462 S N -1.136 114.467 115.700 -0.162 0.000 2.351 462 S HA -0.130 4.340 4.470 0.001 0.000 0.220 462 S C 2.226 176.766 174.600 -0.101 0.000 1.035 462 S CA 2.004 60.134 58.200 -0.117 0.000 1.031 462 S CB -0.946 62.189 63.200 -0.108 0.000 0.928 462 S HN 0.392 nan 8.310 nan 0.000 0.433 463 G N 1.575 110.289 108.800 -0.143 0.000 2.446 463 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 463 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 463 G C 1.518 176.413 174.900 -0.008 0.000 1.168 463 G CA 0.954 46.031 45.100 -0.039 0.000 0.771 463 G HN 0.532 nan 8.290 nan 0.000 0.551 464 L N 1.047 122.228 121.223 -0.069 0.000 2.081 464 L HA -0.188 4.152 4.340 0.001 0.000 0.212 464 L C 3.183 180.054 176.870 0.002 0.000 1.080 464 L CA 2.314 57.141 54.840 -0.022 0.000 0.754 464 L CB -0.221 41.805 42.059 -0.055 0.000 0.893 464 L HN 0.455 nan 8.230 nan 0.000 0.433 465 R N -1.187 119.302 120.500 -0.017 0.000 2.096 465 R HA -0.120 4.220 4.340 0.001 0.000 0.235 465 R C 1.812 178.127 176.300 0.026 0.000 1.127 465 R CA 1.806 57.902 56.100 -0.007 0.000 0.968 465 R CB -1.053 29.231 30.300 -0.027 0.000 0.861 465 R HN 0.244 nan 8.270 nan 0.000 0.440 466 V N 1.670 121.610 119.914 0.043 0.000 2.358 466 V HA -0.169 3.951 4.120 0.001 0.000 0.246 466 V C 2.780 178.939 176.094 0.109 0.000 1.047 466 V CA 1.749 64.097 62.300 0.080 0.000 1.035 466 V CB -0.809 31.077 31.823 0.105 0.000 0.658 466 V HN 0.580 nan 8.190 nan 0.000 0.452 467 A N 0.352 123.238 122.820 0.109 0.000 1.859 467 A HA -0.203 4.118 4.320 0.001 0.000 0.217 467 A C 2.366 180.018 177.584 0.113 0.000 1.198 467 A CA 2.408 54.517 52.037 0.120 0.000 0.629 467 A CB -0.959 18.109 19.000 0.113 0.000 0.830 467 A HN 0.333 nan 8.150 nan 0.000 0.446 468 V N 0.098 120.066 119.914 0.092 0.000 2.568 468 V HA -0.250 3.871 4.120 0.001 0.000 0.253 468 V C 2.430 178.601 176.094 0.128 0.000 1.072 468 V CA 2.308 64.668 62.300 0.101 0.000 1.084 468 V CB -0.777 31.087 31.823 0.068 0.000 0.676 468 V HN 0.763 nan 8.190 nan 0.000 0.469 469 E N 0.052 120.318 120.200 0.110 0.000 2.112 469 E HA -0.111 4.240 4.350 0.001 0.000 0.190 469 E C 2.267 178.979 176.600 0.187 0.000 0.979 469 E CA 0.970 57.448 56.400 0.130 0.000 0.814 469 E CB -0.151 29.598 29.700 0.082 0.000 0.762 469 E HN 0.574 nan 8.360 nan 0.000 0.460 470 A N 1.248 124.165 122.820 0.162 0.000 1.858 470 A HA -0.155 4.166 4.320 0.001 0.000 0.216 470 A C 2.172 179.851 177.584 0.158 0.000 1.190 470 A CA 1.091 53.227 52.037 0.166 0.000 0.617 470 A CB -0.802 18.296 19.000 0.164 0.000 0.827 470 A HN 0.302 nan 8.150 nan 0.000 0.443 471 L N -1.927 119.386 121.223 0.150 0.000 2.129 471 L HA -0.255 4.085 4.340 0.001 0.000 0.212 471 L C 2.616 179.563 176.870 0.128 0.000 1.087 471 L CA 2.110 57.027 54.840 0.128 0.000 0.757 471 L CB -0.697 41.437 42.059 0.125 0.000 0.896 471 L HN 0.660 nan 8.230 nan 0.000 0.434 472 Y N 0.831 121.164 120.300 0.055 0.000 2.220 472 Y HA -0.233 4.317 4.550 0.001 0.000 0.291 472 Y C 2.400 178.312 175.900 0.021 0.000 1.129 472 Y CA 1.575 59.698 58.100 0.039 0.000 1.161 472 Y CB -0.082 38.405 38.460 0.045 0.000 0.997 472 Y HN 0.153 nan 8.280 nan 0.000 0.522 473 D N 0.256 120.744 120.400 0.146 0.000 2.144 473 D HA -0.184 4.456 4.640 0.001 0.000 0.199 473 D C 2.204 178.472 176.300 -0.054 0.000 0.984 473 D CA 1.335 55.367 54.000 0.053 0.000 0.834 473 D CB -0.378 40.510 40.800 0.147 0.000 0.955 473 D HN 0.507 nan 8.370 nan 0.000 0.465 474 A N 1.412 124.233 122.820 0.003 0.000 1.835 474 A HA -0.086 4.235 4.320 0.001 0.000 0.215 474 A C 2.372 179.856 177.584 -0.168 0.000 1.199 474 A CA 2.467 54.501 52.037 -0.006 0.000 0.615 474 A CB -1.046 18.005 19.000 0.085 0.000 0.838 474 A HN 0.224 nan 8.150 nan 0.000 0.444 475 A N -0.616 122.114 122.820 -0.151 0.000 2.084 475 A HA -0.239 4.081 4.320 0.001 0.000 0.221 475 A C 1.689 179.100 177.584 -0.288 0.000 1.161 475 A CA 2.294 54.215 52.037 -0.194 0.000 0.653 475 A CB -0.773 18.126 19.000 -0.168 0.000 0.802 475 A HN 0.572 nan 8.150 nan 0.000 0.457 476 D N -1.427 118.749 120.400 -0.373 0.000 2.347 476 D HA -0.030 4.611 4.640 0.001 0.000 0.215 476 D C 0.891 176.986 176.300 -0.342 0.000 0.976 476 D CA 1.048 54.824 54.000 -0.372 0.000 0.884 476 D CB 0.124 40.684 40.800 -0.399 0.000 0.915 476 D HN 0.410 nan 8.370 nan 0.000 0.526 477 D N -1.154 118.960 120.400 -0.476 0.000 2.348 477 D HA 0.017 4.658 4.640 0.001 0.000 0.283 477 D C -0.442 175.464 176.300 -0.658 0.000 1.096 477 D CA 0.015 53.588 54.000 -0.712 0.000 0.863 477 D CB 0.410 40.357 40.800 -1.421 0.000 1.465 477 D HN 0.098 nan 8.370 nan 0.000 0.515 478 D N 0.686 120.798 120.400 -0.481 0.000 2.443 478 D HA 0.083 4.723 4.640 0.001 0.000 0.221 478 D C 1.335 177.571 176.300 -0.106 0.000 1.097 478 D CA -0.141 53.759 54.000 -0.168 0.000 0.865 478 D CB 1.027 41.832 40.800 0.008 0.000 1.034 478 D HN -0.161 nan 8.370 nan 0.000 0.511 479 S N 2.547 118.200 115.700 -0.078 0.000 2.493 479 S HA -0.162 4.309 4.470 0.001 0.000 0.243 479 S C 1.572 176.150 174.600 -0.038 0.000 0.991 479 S CA 0.697 58.860 58.200 -0.062 0.000 0.957 479 S CB -0.078 63.095 63.200 -0.044 0.000 0.756 479 S HN 0.422 nan 8.310 nan 0.000 0.521 480 A N 0.012 122.821 122.820 -0.018 0.000 2.387 480 A HA 0.409 4.729 4.320 0.001 0.000 0.234 480 A C 1.835 179.418 177.584 -0.001 0.000 1.253 480 A CA 0.395 52.430 52.037 -0.003 0.000 0.894 480 A CB -0.299 18.711 19.000 0.015 0.000 0.963 480 A HN 0.493 nan 8.150 nan 0.000 0.508 481 T N -0.602 113.942 114.554 -0.016 0.000 3.045 481 T HA 0.396 4.747 4.350 0.001 0.000 0.239 481 T C 1.029 175.716 174.700 -0.022 0.000 1.008 481 T CA 0.971 63.066 62.100 -0.008 0.000 1.143 481 T CB -0.107 68.758 68.868 -0.005 0.000 0.894 481 T HN 1.442 nan 8.240 nan 0.000 0.451 482 G N 1.511 110.281 108.800 -0.049 0.000 3.414 482 G HA2 0.124 4.084 3.960 0.001 0.000 0.504 482 G HA3 0.124 4.084 3.960 0.001 0.000 0.504 482 G C 0.238 175.111 174.900 -0.046 0.000 0.936 482 G CA -0.355 44.714 45.100 -0.052 0.000 0.748 482 G HN 0.638 nan 8.290 nan 0.000 0.408 483 G N 2.537 111.296 108.800 -0.068 0.000 2.494 483 G HA2 0.760 4.721 3.960 0.001 0.000 0.270 483 G HA3 0.760 4.721 3.960 0.001 0.000 0.270 483 G C -2.016 172.884 174.900 0.001 0.000 1.423 483 G CA -0.644 44.441 45.100 -0.025 0.000 1.055 483 G HN 0.668 nan 8.290 nan 0.000 0.536 484 P HA 0.212 nan 4.420 nan 0.000 0.276 484 P C -1.119 176.070 177.300 -0.185 0.000 1.253 484 P CA -0.137 62.936 63.100 -0.044 0.000 0.766 484 P CB 1.115 32.942 31.700 0.211 0.000 0.845 485 D N 3.061 123.236 120.400 -0.376 0.000 2.428 485 D HA 0.135 4.775 4.640 0.001 0.000 0.221 485 D C 0.884 176.964 176.300 -0.367 0.000 1.123 485 D CA -0.140 53.691 54.000 -0.282 0.000 0.869 485 D CB 0.308 40.981 40.800 -0.211 0.000 1.032 485 D HN 0.154 nan 8.370 nan 0.000 0.506 486 L N 2.963 124.073 121.223 -0.188 0.000 2.023 486 L HA -0.109 4.231 4.340 0.001 0.000 0.205 486 L C 2.417 179.255 176.870 -0.053 0.000 1.073 486 L CA 0.472 55.264 54.840 -0.079 0.000 0.745 486 L CB -0.494 41.587 42.059 0.037 0.000 0.900 486 L HN 0.311 nan 8.230 nan 0.000 0.435 487 V N -0.136 119.752 119.914 -0.043 0.000 2.363 487 V HA -0.346 3.775 4.120 0.001 0.000 0.254 487 V C 2.464 178.537 176.094 -0.034 0.000 1.074 487 V CA 2.157 64.440 62.300 -0.027 0.000 1.069 487 V CB -0.796 31.011 31.823 -0.026 0.000 0.659 487 V HN 0.448 nan 8.190 nan 0.000 0.455 488 R N -0.696 119.763 120.500 -0.067 0.000 2.307 488 R HA 0.303 4.643 4.340 0.001 0.000 0.200 488 R C 1.354 177.614 176.300 -0.067 0.000 0.893 488 R CA 0.698 56.761 56.100 -0.061 0.000 1.042 488 R CB 0.857 31.115 30.300 -0.070 0.000 1.059 488 R HN 0.585 nan 8.270 nan 0.000 0.530 489 G N 1.763 110.490 108.800 -0.122 0.000 2.248 489 G HA2 -0.166 3.795 3.960 0.001 0.000 0.252 489 G HA3 -0.166 3.795 3.960 0.001 0.000 0.252 489 G C -0.345 174.462 174.900 -0.154 0.000 1.085 489 G CA -0.178 44.880 45.100 -0.070 0.000 0.845 489 G HN 0.140 nan 8.290 nan 0.000 0.494 490 I N 0.140 120.446 120.570 -0.441 0.000 2.389 490 I HA 0.629 4.799 4.170 0.001 0.000 0.288 490 I C -0.266 175.506 176.117 -0.575 0.000 0.999 490 I CA -0.835 60.274 61.300 -0.319 0.000 1.129 490 I CB 1.004 38.894 38.000 -0.183 0.000 1.288 490 I HN 0.026 nan 8.210 nan 0.000 0.444 491 F N 5.925 125.882 119.950 0.011 0.000 2.563 491 F HA 0.539 5.066 4.527 0.001 0.000 0.316 491 F C -2.091 173.717 175.800 0.013 0.000 1.076 491 F CA -2.390 55.620 58.000 0.017 0.000 0.921 491 F CB 1.377 40.386 39.000 0.014 0.000 1.209 491 F HN 0.235 nan 8.300 nan 0.000 0.462 492 P HA 0.049 nan 4.420 nan 0.000 0.265 492 P C -0.255 177.104 177.300 0.099 0.000 1.187 492 P CA -0.049 63.122 63.100 0.118 0.000 0.766 492 P CB 0.297 32.070 31.700 0.122 0.000 0.820 493 T N -0.338 114.246 114.554 0.051 0.000 2.899 493 T HA 0.721 5.072 4.350 0.001 0.000 0.284 493 T C -0.276 174.442 174.700 0.029 0.000 1.004 493 T CA -0.661 61.454 62.100 0.025 0.000 1.043 493 T CB 1.108 69.962 68.868 -0.023 0.000 1.013 493 T HN 0.471 nan 8.240 nan 0.000 0.518 494 A N 1.084 123.918 122.820 0.023 0.000 2.572 494 A HA 0.737 5.057 4.320 0.001 0.000 0.295 494 A C -1.179 176.423 177.584 0.030 0.000 1.072 494 A CA -0.822 51.236 52.037 0.035 0.000 0.691 494 A CB 1.899 20.923 19.000 0.040 0.000 1.291 494 A HN 0.915 nan 8.150 nan 0.000 0.404 495 V N 2.149 122.093 119.914 0.050 0.000 2.686 495 V HA 0.501 4.621 4.120 0.001 0.000 0.306 495 V C -0.680 175.463 176.094 0.082 0.000 1.065 495 V CA -0.234 62.098 62.300 0.054 0.000 0.894 495 V CB 1.705 33.562 31.823 0.057 0.000 1.004 495 V HN 0.764 nan 8.190 nan 0.000 0.424 496 I N 5.152 125.767 120.570 0.076 0.000 2.562 496 I HA 0.601 4.771 4.170 0.001 0.000 0.301 496 I C -0.856 175.319 176.117 0.097 0.000 1.003 496 I CA -0.731 60.642 61.300 0.121 0.000 1.127 496 I CB 2.120 40.192 38.000 0.121 0.000 1.304 496 I HN 0.419 nan 8.210 nan 0.000 0.446 497 I N 4.089 124.737 120.570 0.130 0.000 2.478 497 I HA 0.387 4.557 4.170 0.001 0.000 0.287 497 I C -1.311 174.811 176.117 0.008 0.000 1.042 497 I CA -0.560 60.782 61.300 0.070 0.000 1.067 497 I CB 1.791 39.873 38.000 0.137 0.000 1.233 497 I HN 0.564 nan 8.210 nan 0.000 0.431 498 D N 4.588 124.888 120.400 -0.166 0.000 2.732 498 D HA 0.487 5.128 4.640 0.001 0.000 0.292 498 D C 0.856 176.673 176.300 -0.804 0.000 1.135 498 D CA -0.642 53.102 54.000 -0.427 0.000 1.071 498 D CB 1.032 41.762 40.800 -0.117 0.000 1.457 498 D HN 0.389 nan 8.370 nan 0.000 0.547 499 A N -0.291 122.023 122.820 -0.844 0.000 2.042 499 A HA -0.225 4.096 4.320 0.001 0.000 0.222 499 A C 1.464 179.002 177.584 -0.078 0.000 1.167 499 A CA 2.029 53.766 52.037 -0.501 0.000 0.649 499 A CB -0.831 18.087 19.000 -0.138 0.000 0.809 499 A HN 0.547 nan 8.150 nan 0.000 0.457 500 D N -1.310 119.031 120.400 -0.098 0.000 2.194 500 D HA 0.311 4.952 4.640 0.001 0.000 0.204 500 D C 1.182 177.411 176.300 -0.119 0.000 0.964 500 D CA 1.571 55.543 54.000 -0.047 0.000 0.846 500 D CB 0.203 40.970 40.800 -0.054 0.000 0.962 500 D HN 0.607 nan 8.370 nan 0.000 0.490 501 G N -0.905 107.762 108.800 -0.221 0.000 2.350 501 G HA2 0.412 4.372 3.960 0.001 0.000 0.282 501 G HA3 0.412 4.372 3.960 0.001 0.000 0.282 501 G C -1.711 173.020 174.900 -0.281 0.000 1.314 501 G CA -0.217 44.593 45.100 -0.483 0.000 0.915 501 G HN 0.253 nan 8.290 nan 0.000 0.499 502 A N -0.760 121.905 122.820 -0.258 0.000 2.303 502 A HA 0.866 5.186 4.320 0.001 0.000 0.320 502 A C -0.462 177.078 177.584 -0.073 0.000 1.192 502 A CA -0.533 51.442 52.037 -0.103 0.000 0.821 502 A CB 1.563 20.529 19.000 -0.056 0.000 1.188 502 A HN 1.746 nan 8.150 nan 0.000 0.492 503 V N 2.273 122.167 119.914 -0.033 0.000 2.925 503 V HA 0.285 4.406 4.120 0.001 0.000 0.311 503 V C -0.849 175.242 176.094 -0.005 0.000 1.104 503 V CA -1.045 61.240 62.300 -0.025 0.000 0.954 503 V CB 2.239 34.043 31.823 -0.031 0.000 1.022 503 V HN 0.915 nan 8.190 nan 0.000 0.427 504 D N 2.248 122.644 120.400 -0.006 0.000 2.417 504 D HA 0.158 4.799 4.640 0.001 0.000 0.250 504 D C -0.125 176.172 176.300 -0.004 0.000 1.166 504 D CA 0.208 54.207 54.000 -0.003 0.000 0.881 504 D CB 1.822 42.618 40.800 -0.007 0.000 1.164 504 D HN 0.228 nan 8.370 nan 0.000 0.467 505 V N 5.483 125.397 119.914 -0.000 0.000 2.470 505 V HA 0.107 4.227 4.120 0.001 0.000 0.276 505 V C -1.845 174.242 176.094 -0.012 0.000 1.040 505 V CA -1.250 61.045 62.300 -0.007 0.000 1.008 505 V CB 0.657 32.478 31.823 -0.003 0.000 0.990 505 V HN 0.375 nan 8.190 nan 0.000 0.477 506 P HA 0.139 nan 4.420 nan 0.000 0.271 506 P C 0.880 178.159 177.300 -0.035 0.000 1.216 506 P CA -0.374 62.713 63.100 -0.022 0.000 0.771 506 P CB 0.511 32.196 31.700 -0.026 0.000 0.864 507 E N 0.951 121.137 120.200 -0.024 0.000 2.209 507 E HA -0.202 4.148 4.350 0.001 0.000 0.196 507 E C 1.060 177.580 176.600 -0.134 0.000 0.993 507 E CA 1.370 57.745 56.400 -0.041 0.000 0.819 507 E CB -0.666 29.054 29.700 0.033 0.000 0.745 507 E HN 0.292 nan 8.360 nan 0.000 0.477 508 S N 1.613 117.252 115.700 -0.101 0.000 2.377 508 S HA -0.288 4.183 4.470 0.001 0.000 0.224 508 S C 1.977 176.486 174.600 -0.151 0.000 1.042 508 S CA 1.752 59.880 58.200 -0.121 0.000 1.086 508 S CB -0.476 62.680 63.200 -0.073 0.000 0.995 508 S HN 0.326 nan 8.310 nan 0.000 0.428 509 R N 0.706 121.139 120.500 -0.112 0.000 2.189 509 R HA 0.082 4.422 4.340 0.001 0.000 0.223 509 R C 2.043 178.265 176.300 -0.129 0.000 1.092 509 R CA 0.815 56.851 56.100 -0.107 0.000 0.989 509 R CB -0.272 29.982 30.300 -0.076 0.000 0.876 509 R HN 0.467 nan 8.270 nan 0.000 0.457 510 I N -0.195 120.285 120.570 -0.150 0.000 2.235 510 I HA -0.125 4.045 4.170 0.001 0.000 0.241 510 I C 2.478 178.405 176.117 -0.316 0.000 1.085 510 I CA 0.968 62.176 61.300 -0.154 0.000 1.378 510 I CB -0.413 37.539 38.000 -0.079 0.000 1.076 510 I HN 0.184 nan 8.210 nan 0.000 0.415 511 A N 0.584 123.030 122.820 -0.625 0.000 1.883 511 A HA -0.300 4.020 4.320 0.001 0.000 0.217 511 A C 2.313 179.556 177.584 -0.569 0.000 1.186 511 A CA 2.197 53.492 52.037 -1.236 0.000 0.624 511 A CB -0.799 17.397 19.000 -1.339 0.000 0.822 511 A HN 0.525 nan 8.150 nan 0.000 0.444 512 E N -0.288 119.710 120.200 -0.337 0.000 2.038 512 E HA -0.218 4.132 4.350 0.001 0.000 0.195 512 E C 2.023 178.534 176.600 -0.147 0.000 1.000 512 E CA 1.409 57.696 56.400 -0.188 0.000 0.803 512 E CB -0.276 29.340 29.700 -0.141 0.000 0.750 512 E HN 0.589 nan 8.360 nan 0.000 0.448 513 L N 0.447 121.586 121.223 -0.140 0.000 2.043 513 L HA -0.246 4.094 4.340 0.001 0.000 0.212 513 L C 2.665 179.483 176.870 -0.087 0.000 1.075 513 L CA 1.319 56.100 54.840 -0.097 0.000 0.752 513 L CB -0.444 41.568 42.059 -0.077 0.000 0.891 513 L HN 0.284 nan 8.230 nan 0.000 0.432 514 A N -0.053 122.714 122.820 -0.089 0.000 1.873 514 A HA -0.265 4.056 4.320 0.001 0.000 0.218 514 A C 2.317 179.874 177.584 -0.045 0.000 1.193 514 A CA 1.902 53.931 52.037 -0.013 0.000 0.629 514 A CB -0.593 18.491 19.000 0.140 0.000 0.826 514 A HN 0.369 nan 8.150 nan 0.000 0.447 515 R N -0.666 119.810 120.500 -0.041 0.000 2.096 515 R HA -0.107 4.234 4.340 0.001 0.000 0.235 515 R C 2.518 178.778 176.300 -0.066 0.000 1.127 515 R CA 1.135 57.216 56.100 -0.032 0.000 0.968 515 R CB -0.633 29.654 30.300 -0.023 0.000 0.861 515 R HN 0.545 nan 8.270 nan 0.000 0.440 516 A N 2.100 124.874 122.820 -0.076 0.000 1.869 516 A HA -0.214 4.106 4.320 0.001 0.000 0.218 516 A C 2.125 179.648 177.584 -0.101 0.000 1.203 516 A CA 1.767 53.758 52.037 -0.076 0.000 0.638 516 A CB -0.563 18.395 19.000 -0.071 0.000 0.831 516 A HN 0.150 nan 8.150 nan 0.000 0.450 517 I N -0.168 120.317 120.570 -0.143 0.000 2.286 517 I HA -0.219 3.951 4.170 0.001 0.000 0.248 517 I C 2.425 178.357 176.117 -0.307 0.000 1.115 517 I CA 1.311 62.477 61.300 -0.224 0.000 1.392 517 I CB -1.489 36.329 38.000 -0.303 0.000 1.065 517 I HN 0.333 nan 8.210 nan 0.000 0.418 518 I N 0.978 121.371 120.570 -0.295 0.000 2.202 518 I HA -0.238 3.933 4.170 0.001 0.000 0.242 518 I C 2.551 178.606 176.117 -0.103 0.000 1.091 518 I CA 1.325 62.487 61.300 -0.229 0.000 1.368 518 I CB -0.409 37.530 38.000 -0.102 0.000 1.058 518 I HN 0.208 nan 8.210 nan 0.000 0.410 519 E N 0.869 121.024 120.200 -0.076 0.000 2.047 519 E HA -0.195 4.155 4.350 0.001 0.000 0.191 519 E C 2.331 178.906 176.600 -0.042 0.000 0.987 519 E CA 1.798 58.173 56.400 -0.043 0.000 0.799 519 E CB -0.135 29.544 29.700 -0.035 0.000 0.752 519 E HN 0.518 nan 8.360 nan 0.000 0.449 520 S N 0.895 116.561 115.700 -0.056 0.000 2.400 520 S HA -0.180 4.290 4.470 0.001 0.000 0.232 520 S C 1.939 176.520 174.600 -0.032 0.000 1.025 520 S CA 0.938 59.112 58.200 -0.043 0.000 0.993 520 S CB -0.207 62.963 63.200 -0.049 0.000 0.808 520 S HN 0.135 nan 8.310 nan 0.000 0.478 521 R N 0.881 121.353 120.500 -0.046 0.000 2.119 521 R HA 0.193 4.534 4.340 0.001 0.000 0.222 521 R C 1.675 177.980 176.300 0.007 0.000 1.088 521 R CA 0.613 56.706 56.100 -0.011 0.000 0.984 521 R CB -0.296 30.002 30.300 -0.003 0.000 0.884 521 R HN 0.462 nan 8.270 nan 0.000 0.447 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 0.001 0.000 0.327 522 S CA 0.000 58.206 58.200 0.010 0.000 1.107 522 S CB 0.000 63.203 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517