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_V DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES 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 0.000 174.734 174.700 0.057 0.000 1.109 301 T CA 0.000 62.127 62.100 0.045 0.000 1.349 301 T CB 0.000 68.897 68.868 0.049 0.000 0.612 302 T N 3.198 117.788 114.554 0.061 0.000 3.237 302 T HA 0.540 4.890 4.350 0.001 0.000 0.319 302 T C -0.897 173.847 174.700 0.074 0.000 1.037 302 T CA -0.676 61.467 62.100 0.073 0.000 1.048 302 T CB 0.717 69.634 68.868 0.081 0.000 1.081 302 T HN 0.452 nan 8.240 nan 0.000 0.455 303 I N 2.849 123.466 120.570 0.079 0.000 2.562 303 I HA 0.769 4.939 4.170 0.001 0.000 0.301 303 I C -0.283 175.887 176.117 0.089 0.000 1.003 303 I CA -1.156 60.195 61.300 0.085 0.000 1.127 303 I CB 1.765 39.820 38.000 0.091 0.000 1.304 303 I HN 0.383 nan 8.210 nan 0.000 0.446 304 V N 3.863 123.835 119.914 0.097 0.000 2.851 304 V HA 0.862 4.982 4.120 0.001 0.000 0.307 304 V C -1.031 175.134 176.094 0.119 0.000 1.129 304 V CA -0.318 62.044 62.300 0.105 0.000 0.932 304 V CB 2.040 33.931 31.823 0.114 0.000 1.024 304 V HN 0.973 nan 8.190 nan 0.000 0.426 305 A N 6.425 129.320 122.820 0.125 0.000 2.365 305 A HA 0.947 5.267 4.320 0.001 0.000 0.318 305 A C -1.490 176.191 177.584 0.162 0.000 1.091 305 A CA -0.622 51.501 52.037 0.143 0.000 0.763 305 A CB 1.610 20.695 19.000 0.141 0.000 1.248 305 A HN 0.891 nan 8.150 nan 0.000 0.442 306 L N 1.117 122.455 121.223 0.192 0.000 2.381 306 L HA 0.566 4.906 4.340 0.001 0.000 0.268 306 L C -0.221 176.806 176.870 0.261 0.000 0.997 306 L CA -0.619 54.363 54.840 0.236 0.000 0.818 306 L CB 2.447 44.671 42.059 0.275 0.000 1.310 306 L HN 0.788 nan 8.230 nan 0.000 0.416 307 K N 2.560 123.126 120.400 0.276 0.000 2.307 307 K HA 0.476 4.796 4.320 0.001 0.000 0.263 307 K C -1.534 175.250 176.600 0.307 0.000 0.973 307 K CA -0.486 55.928 56.287 0.211 0.000 0.846 307 K CB 1.189 33.783 32.500 0.157 0.000 1.100 307 K HN 0.428 nan 8.250 nan 0.000 0.438 308 Y N 2.030 122.419 120.300 0.148 0.000 2.633 308 Y HA 0.542 5.093 4.550 0.001 0.000 0.339 308 Y C -2.077 173.868 175.900 0.075 0.000 1.045 308 Y CA -2.575 55.579 58.100 0.089 0.000 1.098 308 Y CB 0.570 39.070 38.460 0.065 0.000 1.296 308 Y HN 0.401 nan 8.280 nan 0.000 0.494 309 P HA -0.227 nan 4.420 nan 0.000 0.217 309 P C 1.512 178.815 177.300 0.005 0.000 1.162 309 P CA 2.963 66.113 63.100 0.082 0.000 0.901 309 P CB -0.433 31.350 31.700 0.139 0.000 0.793 310 G N -0.960 107.889 108.800 0.081 0.000 2.421 310 G HA2 0.107 4.067 3.960 0.001 0.000 0.216 310 G HA3 0.107 4.067 3.960 0.001 0.000 0.216 310 G C 0.969 175.770 174.900 -0.164 0.000 1.171 310 G CA 1.364 46.492 45.100 0.047 0.000 0.775 310 G HN 0.665 nan 8.290 nan 0.000 0.543 311 G N -1.640 106.642 108.800 -0.864 0.000 2.704 311 G HA2 0.492 4.452 3.960 0.001 0.000 0.118 311 G HA3 0.492 4.452 3.960 0.001 0.000 0.118 311 G C -1.331 173.175 174.900 -0.657 0.000 1.197 311 G CA 0.336 45.202 45.100 -0.389 0.000 1.152 311 G HN 1.031 nan 8.290 nan 0.000 0.571 312 V N -1.784 118.032 119.914 -0.163 0.000 2.823 312 V HA 0.887 5.008 4.120 0.001 0.000 0.312 312 V C -0.631 175.622 176.094 0.265 0.000 1.072 312 V CA -1.018 61.322 62.300 0.066 0.000 0.937 312 V CB 1.317 33.200 31.823 0.102 0.000 1.013 312 V HN 1.231 nan 8.190 nan 0.000 0.430 313 V N 5.161 125.264 119.914 0.315 0.000 2.680 313 V HA 0.837 4.957 4.120 0.001 0.000 0.309 313 V C -0.541 175.664 176.094 0.185 0.000 1.052 313 V CA -0.622 61.827 62.300 0.249 0.000 0.908 313 V CB 1.878 33.840 31.823 0.232 0.000 1.001 313 V HN 1.175 nan 8.190 nan 0.000 0.431 314 M N 6.256 125.944 119.600 0.146 0.000 2.386 314 M HA 0.880 5.360 4.480 0.001 0.000 0.293 314 M C -1.298 175.063 176.300 0.102 0.000 1.120 314 M CA -0.286 55.091 55.300 0.128 0.000 0.909 314 M CB 1.971 34.650 32.600 0.131 0.000 1.661 314 M HN 0.923 nan 8.290 nan 0.000 0.452 315 A N 2.910 125.788 122.820 0.097 0.000 2.520 315 A HA 0.923 5.243 4.320 0.001 0.000 0.298 315 A C -0.961 176.671 177.584 0.079 0.000 1.051 315 A CA -0.354 51.731 52.037 0.080 0.000 0.690 315 A CB 1.786 20.834 19.000 0.080 0.000 1.281 315 A HN 1.039 nan 8.150 nan 0.000 0.402 316 G N 0.964 109.802 108.800 0.063 0.000 2.620 316 G HA2 0.561 4.521 3.960 0.001 0.000 0.301 316 G HA3 0.561 4.521 3.960 0.001 0.000 0.301 316 G C -0.595 174.335 174.900 0.050 0.000 1.347 316 G CA -0.068 45.069 45.100 0.062 0.000 0.971 316 G HN 1.074 nan 8.290 nan 0.000 0.488 317 D N -0.575 119.857 120.400 0.052 0.000 2.232 317 D HA 0.132 4.773 4.640 0.001 0.000 0.242 317 D C 0.996 177.310 176.300 0.024 0.000 1.330 317 D CA -0.132 53.893 54.000 0.041 0.000 0.954 317 D CB 0.562 41.382 40.800 0.033 0.000 1.202 317 D HN 0.466 nan 8.370 nan 0.000 0.530 318 R N -1.535 118.972 120.500 0.012 0.000 2.566 318 R HA 0.233 4.574 4.340 0.001 0.000 0.388 318 R C 0.191 176.490 176.300 -0.003 0.000 0.989 318 R CA -0.705 55.396 56.100 0.002 0.000 1.164 318 R CB -0.281 30.016 30.300 -0.005 0.000 1.459 318 R HN 0.300 nan 8.270 nan 0.000 0.553 319 R N 1.800 122.298 120.500 -0.003 0.000 2.694 319 R HA 0.176 4.517 4.340 0.001 0.000 0.268 319 R C -0.668 175.633 176.300 0.002 0.000 1.061 319 R CA 0.432 56.528 56.100 -0.007 0.000 1.133 319 R CB 0.760 31.053 30.300 -0.012 0.000 1.020 319 R HN 0.108 nan 8.270 nan 0.000 0.475 320 S N 1.700 117.399 115.700 -0.001 0.000 2.750 320 S HA 0.252 4.722 4.470 0.001 0.000 0.276 320 S C -1.334 173.266 174.600 0.000 0.000 1.165 320 S CA -0.604 57.599 58.200 0.004 0.000 1.047 320 S CB 1.182 64.385 63.200 0.006 0.000 1.056 320 S HN 0.693 nan 8.310 nan 0.000 0.481 321 T N 3.294 117.850 114.554 0.002 0.000 2.824 321 T HA 0.542 4.892 4.350 0.001 0.000 0.280 321 T C -0.936 173.765 174.700 0.001 0.000 0.995 321 T CA -0.334 61.767 62.100 0.000 0.000 1.009 321 T CB 1.342 70.210 68.868 0.001 0.000 0.955 321 T HN 0.731 nan 8.240 nan 0.000 0.452 322 Q N 3.757 123.557 119.800 -0.001 0.000 2.533 322 Q HA 0.507 4.847 4.340 0.001 0.000 0.251 322 Q C 0.344 176.343 176.000 -0.002 0.000 0.966 322 Q CA 0.012 55.814 55.803 -0.001 0.000 0.714 322 Q CB 0.476 29.213 28.738 -0.002 0.000 1.284 322 Q HN 1.199 nan 8.270 nan 0.000 0.478 323 G N 3.991 112.791 108.800 -0.000 0.000 2.509 323 G HA2 -0.358 3.602 3.960 0.001 0.000 0.259 323 G HA3 -0.358 3.602 3.960 0.001 0.000 0.259 323 G C -0.152 174.748 174.900 -0.000 0.000 1.169 323 G CA 0.092 45.192 45.100 -0.000 0.000 0.953 323 G HN 0.899 nan 8.290 nan 0.000 0.563 324 N N -0.222 118.476 118.700 -0.002 0.000 2.538 324 N HA 0.465 5.206 4.740 0.001 0.000 0.291 324 N C 0.270 175.776 175.510 -0.007 0.000 1.323 324 N CA -0.106 52.942 53.050 -0.004 0.000 0.934 324 N CB 0.571 39.056 38.487 -0.004 0.000 1.255 324 N HN 0.675 nan 8.380 nan 0.000 0.509 325 M N 1.629 121.225 119.600 -0.007 0.000 2.204 325 M HA 0.363 4.843 4.480 0.001 0.000 0.293 325 M C -1.499 174.795 176.300 -0.009 0.000 0.994 325 M CA -0.739 54.556 55.300 -0.008 0.000 0.925 325 M CB 1.609 34.205 32.600 -0.007 0.000 1.577 325 M HN -0.009 nan 8.290 nan 0.000 0.439 326 I N 3.828 124.391 120.570 -0.012 0.000 2.710 326 I HA -0.014 4.157 4.170 0.001 0.000 0.286 326 I C 1.009 177.120 176.117 -0.010 0.000 1.181 326 I CA 0.935 62.227 61.300 -0.012 0.000 1.430 326 I CB 1.177 39.167 38.000 -0.017 0.000 1.367 326 I HN 0.831 nan 8.210 nan 0.000 0.577 327 S N 2.271 117.966 115.700 -0.008 0.000 2.960 327 S HA 0.596 5.067 4.470 0.001 0.000 0.256 327 S C 0.101 174.698 174.600 -0.005 0.000 1.017 327 S CA 0.014 58.211 58.200 -0.006 0.000 1.144 327 S CB 0.202 63.400 63.200 -0.004 0.000 1.109 327 S HN 0.983 nan 8.310 nan 0.000 0.638 328 G N 1.508 110.304 108.800 -0.007 0.000 2.556 328 G HA2 0.535 4.496 3.960 0.001 0.000 0.294 328 G HA3 0.535 4.496 3.960 0.001 0.000 0.294 328 G C -0.650 174.242 174.900 -0.012 0.000 1.516 328 G CA -0.995 44.101 45.100 -0.006 0.000 0.824 328 G HN 0.242 nan 8.290 nan 0.000 0.535 329 R N -0.120 120.371 120.500 -0.016 0.000 2.518 329 R HA 0.289 4.630 4.340 0.001 0.000 0.419 329 R C -0.509 175.775 176.300 -0.028 0.000 0.902 329 R CA 0.047 56.131 56.100 -0.027 0.000 1.146 329 R CB 0.706 30.984 30.300 -0.036 0.000 1.652 329 R HN 0.484 nan 8.270 nan 0.000 0.555 330 D N 0.058 120.448 120.400 -0.016 0.000 2.640 330 D HA 0.033 4.673 4.640 0.001 0.000 0.282 330 D C -0.121 176.175 176.300 -0.007 0.000 1.558 330 D CA -0.232 53.761 54.000 -0.012 0.000 0.820 330 D CB 0.076 40.870 40.800 -0.010 0.000 1.243 330 D HN -0.062 nan 8.370 nan 0.000 0.456 331 V N 1.830 121.742 119.914 -0.003 0.000 2.521 331 V HA 0.167 4.288 4.120 0.001 0.000 0.286 331 V C 1.008 177.089 176.094 -0.022 0.000 1.034 331 V CA -0.342 61.960 62.300 0.004 0.000 1.045 331 V CB 0.641 32.476 31.823 0.020 0.000 0.974 331 V HN 0.049 nan 8.190 nan 0.000 0.480 332 R N 4.582 125.050 120.500 -0.055 0.000 2.291 332 R HA 0.183 4.523 4.340 0.001 0.000 0.333 332 R C 0.538 176.717 176.300 -0.201 0.000 1.082 332 R CA -0.040 55.946 56.100 -0.191 0.000 0.948 332 R CB 0.461 30.554 30.300 -0.346 0.000 1.009 332 R HN 0.692 nan 8.270 nan 0.000 0.460 333 K N 0.766 121.092 120.400 -0.123 0.000 2.352 333 K HA 0.133 4.454 4.320 0.001 0.000 0.194 333 K C 0.332 176.946 176.600 0.023 0.000 1.038 333 K CA 0.353 56.645 56.287 0.008 0.000 1.023 333 K CB 0.845 33.373 32.500 0.048 0.000 0.840 333 K HN 0.165 nan 8.250 nan 0.000 0.519 334 V N 1.702 121.535 119.914 -0.135 0.000 2.459 334 V HA 0.334 4.455 4.120 0.001 0.000 0.295 334 V C -1.096 174.880 176.094 -0.196 0.000 1.029 334 V CA -0.861 61.419 62.300 -0.033 0.000 0.874 334 V CB 0.825 32.652 31.823 0.006 0.000 0.985 334 V HN 0.025 nan 8.190 nan 0.000 0.438 335 Y N 3.214 123.554 120.300 0.067 0.000 2.512 335 Y HA 0.601 5.152 4.550 0.001 0.000 0.348 335 Y C 0.137 176.069 175.900 0.052 0.000 0.990 335 Y CA -0.962 57.171 58.100 0.056 0.000 1.033 335 Y CB 1.857 40.352 38.460 0.059 0.000 1.259 335 Y HN 0.443 nan 8.280 nan 0.000 0.461 336 I N 2.570 123.254 120.570 0.191 0.000 2.379 336 I HA 0.090 4.261 4.170 0.001 0.000 0.290 336 I C 0.520 176.689 176.117 0.088 0.000 1.063 336 I CA 0.206 61.572 61.300 0.110 0.000 1.351 336 I CB 1.103 39.136 38.000 0.055 0.000 1.410 336 I HN 0.825 nan 8.210 nan 0.000 0.505 337 T N 3.478 118.062 114.554 0.049 0.000 2.852 337 T HA -0.008 4.342 4.350 0.001 0.000 0.256 337 T C 0.314 174.960 174.700 -0.090 0.000 1.038 337 T CA 0.633 62.702 62.100 -0.053 0.000 1.141 337 T CB -0.088 68.691 68.868 -0.149 0.000 0.869 337 T HN 0.826 nan 8.240 nan 0.000 0.439 338 D N -0.449 119.920 120.400 -0.051 0.000 2.825 338 D HA 0.150 4.790 4.640 0.001 0.000 0.327 338 D C -0.157 176.123 176.300 -0.034 0.000 1.277 338 D CA -0.588 53.390 54.000 -0.037 0.000 0.950 338 D CB 0.157 40.936 40.800 -0.035 0.000 1.438 338 D HN -0.227 nan 8.370 nan 0.000 0.526 339 D N -0.828 119.532 120.400 -0.067 0.000 2.191 339 D HA -0.207 4.434 4.640 0.001 0.000 0.195 339 D C 0.540 176.578 176.300 -0.436 0.000 1.003 339 D CA 1.829 55.678 54.000 -0.252 0.000 0.867 339 D CB -0.046 40.590 40.800 -0.275 0.000 0.926 339 D HN 0.431 nan 8.370 nan 0.000 0.450 340 Y N -0.653 119.674 120.300 0.046 0.000 2.682 340 Y HA 0.233 4.783 4.550 0.000 0.000 0.251 340 Y C 0.020 175.998 175.900 0.129 0.000 1.172 340 Y CA -0.218 57.932 58.100 0.083 0.000 1.186 340 Y CB 1.008 39.533 38.460 0.109 0.000 1.216 340 Y HN -0.286 nan 8.280 nan 0.000 0.540 341 T N 0.742 115.412 114.554 0.193 0.000 2.937 341 T HA 0.784 5.134 4.350 0.001 0.000 0.297 341 T C -0.527 174.256 174.700 0.139 0.000 0.991 341 T CA -0.695 61.524 62.100 0.199 0.000 0.990 341 T CB 1.589 70.552 68.868 0.159 0.000 0.991 341 T HN 0.135 nan 8.240 nan 0.000 0.440 342 A N 2.087 125.009 122.820 0.170 0.000 2.365 342 A HA 0.901 5.221 4.320 0.001 0.000 0.318 342 A C -0.138 177.557 177.584 0.186 0.000 1.091 342 A CA -0.881 51.251 52.037 0.157 0.000 0.763 342 A CB 1.796 20.878 19.000 0.138 0.000 1.248 342 A HN 0.704 nan 8.150 nan 0.000 0.442 343 T N 0.929 115.602 114.554 0.198 0.000 2.881 343 T HA 0.622 4.973 4.350 0.001 0.000 0.291 343 T C -0.021 174.806 174.700 0.212 0.000 0.990 343 T CA 0.241 62.458 62.100 0.196 0.000 0.976 343 T CB 0.752 69.747 68.868 0.212 0.000 0.970 343 T HN 1.337 nan 8.240 nan 0.000 0.438 344 G N 3.618 112.520 108.800 0.170 0.000 2.400 344 G HA2 0.687 4.648 3.960 0.001 0.000 0.333 344 G HA3 0.687 4.648 3.960 0.001 0.000 0.333 344 G C -0.985 174.004 174.900 0.149 0.000 1.143 344 G CA -0.844 44.358 45.100 0.170 0.000 0.914 344 G HN 0.826 nan 8.290 nan 0.000 0.480 345 I N -0.233 120.438 120.570 0.167 0.000 2.534 345 I HA 0.754 4.924 4.170 0.001 0.000 0.288 345 I C 0.144 176.338 176.117 0.128 0.000 1.077 345 I CA -1.563 59.827 61.300 0.152 0.000 1.051 345 I CB 1.484 39.600 38.000 0.192 0.000 1.234 345 I HN 0.646 nan 8.210 nan 0.000 0.425 346 A N 3.464 126.348 122.820 0.107 0.000 2.282 346 A HA 1.057 5.378 4.320 0.001 0.000 0.324 346 A C 0.587 178.213 177.584 0.070 0.000 1.119 346 A CA -0.186 51.901 52.037 0.083 0.000 0.880 346 A CB 0.439 19.484 19.000 0.076 0.000 1.294 346 A HN 2.135 nan 8.150 nan 0.000 0.493 347 G N -1.061 107.769 108.800 0.051 0.000 2.584 347 G HA2 0.002 3.963 3.960 0.001 0.000 0.229 347 G HA3 0.002 3.963 3.960 0.001 0.000 0.229 347 G C 0.085 174.994 174.900 0.016 0.000 1.320 347 G CA -0.215 44.905 45.100 0.033 0.000 0.891 347 G HN 1.630 nan 8.290 nan 0.000 0.573 348 T N 1.373 115.924 114.554 -0.005 0.000 2.765 348 T HA 0.348 4.699 4.350 0.001 0.000 0.275 348 T C 1.833 176.513 174.700 -0.033 0.000 1.007 348 T CA 1.233 63.318 62.100 -0.025 0.000 1.175 348 T CB 0.872 69.711 68.868 -0.049 0.000 0.993 348 T HN 1.826 nan 8.240 nan 0.000 0.510 349 A N 3.873 126.684 122.820 -0.016 0.000 1.969 349 A HA 0.113 4.433 4.320 0.001 0.000 0.218 349 A C 2.543 180.111 177.584 -0.027 0.000 1.169 349 A CA 1.426 53.461 52.037 -0.003 0.000 0.635 349 A CB -0.843 18.164 19.000 0.011 0.000 0.810 349 A HN 0.951 nan 8.150 nan 0.000 0.445 350 A N -0.293 122.497 122.820 -0.050 0.000 1.883 350 A HA -0.052 4.268 4.320 0.001 0.000 0.217 350 A C 2.150 179.654 177.584 -0.133 0.000 1.186 350 A CA 2.018 54.010 52.037 -0.074 0.000 0.624 350 A CB -0.909 18.049 19.000 -0.071 0.000 0.822 350 A HN 0.543 nan 8.150 nan 0.000 0.444 351 V N -0.474 119.325 119.914 -0.191 0.000 2.719 351 V HA -0.073 4.047 4.120 0.001 0.000 0.252 351 V C 2.857 178.724 176.094 -0.378 0.000 1.065 351 V CA 1.311 63.383 62.300 -0.380 0.000 1.086 351 V CB -1.432 30.102 31.823 -0.482 0.000 0.700 351 V HN 0.596 nan 8.190 nan 0.000 0.467 352 A N 1.040 123.765 122.820 -0.159 0.000 1.841 352 A HA -0.174 4.146 4.320 0.001 0.000 0.216 352 A C 2.339 179.905 177.584 -0.030 0.000 1.199 352 A CA 2.448 54.473 52.037 -0.021 0.000 0.621 352 A CB -0.920 18.114 19.000 0.057 0.000 0.835 352 A HN 0.358 nan 8.150 nan 0.000 0.445 353 V N 0.398 120.284 119.914 -0.045 0.000 2.626 353 V HA -0.223 3.897 4.120 0.001 0.000 0.252 353 V C 2.438 178.431 176.094 -0.168 0.000 1.067 353 V CA 2.133 64.355 62.300 -0.131 0.000 1.081 353 V CB -0.893 30.917 31.823 -0.020 0.000 0.686 353 V HN 0.759 nan 8.190 nan 0.000 0.468 354 E N 0.012 120.135 120.200 -0.127 0.000 2.046 354 E HA -0.182 4.168 4.350 0.001 0.000 0.190 354 E C 2.195 178.790 176.600 -0.008 0.000 0.982 354 E CA 1.162 57.500 56.400 -0.105 0.000 0.800 354 E CB -0.122 29.487 29.700 -0.152 0.000 0.756 354 E HN 0.446 nan 8.360 nan 0.000 0.449 355 F N 1.445 121.335 119.950 -0.100 0.000 2.025 355 F HA -0.193 4.334 4.527 0.000 0.000 0.297 355 F C 2.615 178.367 175.800 -0.080 0.000 1.132 355 F CA 1.196 59.137 58.000 -0.099 0.000 1.191 355 F CB -1.459 37.469 39.000 -0.119 0.000 0.963 355 F HN 0.135 nan 8.300 nan 0.000 0.481 356 A N 0.001 122.865 122.820 0.073 0.000 1.869 356 A HA -0.313 4.007 4.320 0.001 0.000 0.218 356 A C 2.438 179.963 177.584 -0.099 0.000 1.203 356 A CA 2.501 54.483 52.037 -0.090 0.000 0.638 356 A CB -1.065 17.601 19.000 -0.556 0.000 0.831 356 A HN 0.387 nan 8.150 nan 0.000 0.450 357 R N -0.738 119.656 120.500 -0.177 0.000 2.070 357 R HA -0.149 4.191 4.340 0.001 0.000 0.233 357 R C 2.174 178.462 176.300 -0.020 0.000 1.137 357 R CA 1.929 57.962 56.100 -0.111 0.000 0.945 357 R CB -0.519 29.712 30.300 -0.116 0.000 0.845 357 R HN 0.471 nan 8.270 nan 0.000 0.430 358 L N 0.295 121.534 121.223 0.027 0.000 2.017 358 L HA -0.187 4.153 4.340 0.001 0.000 0.208 358 L C 2.210 179.145 176.870 0.109 0.000 1.073 358 L CA 1.825 56.701 54.840 0.059 0.000 0.745 358 L CB -1.113 40.996 42.059 0.084 0.000 0.894 358 L HN 0.265 nan 8.230 nan 0.000 0.432 359 Y N 1.104 121.386 120.300 -0.029 0.000 2.040 359 Y HA -0.355 4.196 4.550 0.000 0.000 0.275 359 Y C 2.522 178.400 175.900 -0.036 0.000 1.171 359 Y CA 1.864 59.927 58.100 -0.061 0.000 1.123 359 Y CB -1.279 37.114 38.460 -0.112 0.000 0.963 359 Y HN 0.322 nan 8.280 nan 0.000 0.493 360 A N -0.509 122.240 122.820 -0.117 0.000 1.927 360 A HA -0.247 4.074 4.320 0.001 0.000 0.220 360 A C 2.461 179.986 177.584 -0.099 0.000 1.185 360 A CA 2.747 54.671 52.037 -0.188 0.000 0.639 360 A CB -1.437 17.506 19.000 -0.094 0.000 0.820 360 A HN 0.381 nan 8.150 nan 0.000 0.451 361 V N -0.415 119.480 119.914 -0.032 0.000 2.358 361 V HA -0.231 3.889 4.120 0.001 0.000 0.246 361 V C 2.470 178.588 176.094 0.040 0.000 1.047 361 V CA 2.135 64.435 62.300 -0.001 0.000 1.035 361 V CB -0.697 31.120 31.823 -0.010 0.000 0.658 361 V HN 0.718 nan 8.190 nan 0.000 0.452 362 E N 0.083 120.312 120.200 0.048 0.000 2.077 362 E HA -0.187 4.164 4.350 0.001 0.000 0.193 362 E C 2.278 178.953 176.600 0.125 0.000 0.989 362 E CA 1.206 57.676 56.400 0.118 0.000 0.800 362 E CB -0.069 29.713 29.700 0.136 0.000 0.746 362 E HN 0.536 nan 8.360 nan 0.000 0.452 363 L N 0.643 121.857 121.223 -0.015 0.000 1.970 363 L HA -0.228 4.112 4.340 0.001 0.000 0.212 363 L C 2.756 179.661 176.870 0.058 0.000 1.071 363 L CA 1.816 56.631 54.840 -0.041 0.000 0.751 363 L CB -0.578 41.342 42.059 -0.232 0.000 0.889 363 L HN 0.264 nan 8.230 nan 0.000 0.432 364 E N -0.781 119.439 120.200 0.034 0.000 2.160 364 E HA -0.299 4.051 4.350 0.001 0.000 0.195 364 E C 2.182 178.847 176.600 0.108 0.000 0.991 364 E CA 1.153 57.589 56.400 0.059 0.000 0.810 364 E CB -0.114 29.606 29.700 0.033 0.000 0.742 364 E HN 0.508 nan 8.360 nan 0.000 0.466 365 H N -0.911 118.182 119.070 0.038 0.000 2.353 365 H HA -0.206 4.351 4.556 0.000 0.000 0.300 365 H C 1.967 177.334 175.328 0.066 0.000 1.090 365 H CA 1.803 57.877 56.048 0.044 0.000 1.327 365 H CB -0.166 29.625 29.762 0.048 0.000 1.383 365 H HN 0.323 nan 8.280 nan 0.000 0.508 366 Y N 1.661 121.913 120.300 -0.079 0.000 2.145 366 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 366 Y C 2.797 178.635 175.900 -0.103 0.000 1.145 366 Y CA 2.168 60.190 58.100 -0.130 0.000 1.148 366 Y CB -0.365 38.069 38.460 -0.043 0.000 0.981 366 Y HN 0.318 nan 8.280 nan 0.000 0.507 367 E N 0.213 120.441 120.200 0.047 0.000 2.038 367 E HA -0.268 4.083 4.350 0.001 0.000 0.195 367 E C 2.135 178.673 176.600 -0.104 0.000 1.000 367 E CA 1.740 58.132 56.400 -0.014 0.000 0.803 367 E CB -0.137 29.598 29.700 0.057 0.000 0.750 367 E HN 0.469 nan 8.360 nan 0.000 0.448 368 K N 0.062 120.414 120.400 -0.080 0.000 2.152 368 K HA -0.157 4.163 4.320 0.001 0.000 0.206 368 K C 2.261 178.771 176.600 -0.150 0.000 1.048 368 K CA 1.089 57.327 56.287 -0.083 0.000 0.933 368 K CB -0.068 32.413 32.500 -0.032 0.000 0.721 368 K HN 0.244 nan 8.250 nan 0.000 0.447 369 L N 0.572 121.637 121.223 -0.263 0.000 2.034 369 L HA -0.116 4.224 4.340 0.001 0.000 0.203 369 L C 1.995 178.681 176.870 -0.307 0.000 1.074 369 L CA 0.980 55.639 54.840 -0.301 0.000 0.748 369 L CB -0.064 41.742 42.059 -0.421 0.000 0.905 369 L HN 0.080 nan 8.230 nan 0.000 0.439 370 E N -0.291 119.624 120.200 -0.476 0.000 2.478 370 E HA 0.062 4.412 4.350 0.001 0.000 0.194 370 E C 1.470 177.926 176.600 -0.241 0.000 1.045 370 E CA 0.758 56.902 56.400 -0.426 0.000 0.868 370 E CB 0.403 29.656 29.700 -0.745 0.000 0.885 370 E HN 0.504 nan 8.360 nan 0.000 0.505 371 G N 0.420 109.104 108.800 -0.193 0.000 2.179 371 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 371 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 371 G C 0.238 175.114 174.900 -0.039 0.000 0.977 371 G CA 0.464 45.509 45.100 -0.090 0.000 0.641 371 G HN 0.165 nan 8.290 nan 0.000 0.533 372 V N 1.637 121.531 119.914 -0.033 0.000 2.851 372 V HA 0.580 4.700 4.120 0.001 0.000 0.307 372 V C -2.080 174.105 176.094 0.152 0.000 1.129 372 V CA -1.419 60.919 62.300 0.063 0.000 0.932 372 V CB 2.626 34.502 31.823 0.089 0.000 1.024 372 V HN 0.125 nan 8.190 nan 0.000 0.426 373 P HA 0.185 nan 4.420 nan 0.000 0.270 373 P C -0.280 177.151 177.300 0.217 0.000 1.223 373 P CA -0.122 63.095 63.100 0.195 0.000 0.785 373 P CB 0.855 32.629 31.700 0.123 0.000 0.923 374 L N 0.958 122.252 121.223 0.118 0.000 2.482 374 L HA 0.073 4.413 4.340 0.001 0.000 0.273 374 L C 1.252 178.123 176.870 0.002 0.000 1.228 374 L CA 0.055 54.849 54.840 -0.076 0.000 0.827 374 L CB -0.380 41.511 42.059 -0.278 0.000 1.099 374 L HN 0.404 nan 8.230 nan 0.000 0.494 375 T N 0.651 115.204 114.554 -0.001 0.000 2.855 375 T HA -0.102 4.248 4.350 0.001 0.000 0.322 375 T C 0.833 175.555 174.700 0.036 0.000 1.088 375 T CA -0.158 61.977 62.100 0.058 0.000 1.104 375 T CB 0.318 69.213 68.868 0.045 0.000 0.996 375 T HN 0.428 nan 8.240 nan 0.000 0.549 376 F N 1.736 121.655 119.950 -0.051 0.000 2.161 376 F HA -0.075 4.452 4.527 0.001 0.000 0.300 376 F C 2.362 178.109 175.800 -0.088 0.000 1.089 376 F CA 1.432 59.395 58.000 -0.063 0.000 1.282 376 F CB -0.823 38.139 39.000 -0.064 0.000 1.010 376 F HN 0.695 nan 8.300 nan 0.000 0.485 377 A N 0.269 123.064 122.820 -0.043 0.000 1.892 377 A HA -0.141 4.179 4.320 0.001 0.000 0.218 377 A C 2.557 179.977 177.584 -0.272 0.000 1.188 377 A CA 1.970 53.910 52.037 -0.162 0.000 0.631 377 A CB -1.796 17.178 19.000 -0.044 0.000 0.822 377 A HN 0.494 nan 8.150 nan 0.000 0.447 378 G N -0.432 108.244 108.800 -0.207 0.000 2.433 378 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 378 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 378 G C 1.641 176.382 174.900 -0.264 0.000 1.186 378 G CA 1.127 46.086 45.100 -0.235 0.000 0.779 378 G HN 0.583 nan 8.290 nan 0.000 0.543 379 K N -0.059 120.183 120.400 -0.265 0.000 2.089 379 K HA -0.113 4.207 4.320 0.001 0.000 0.210 379 K C 2.421 178.865 176.600 -0.260 0.000 1.048 379 K CA 1.336 57.498 56.287 -0.208 0.000 0.926 379 K CB -0.318 32.038 32.500 -0.241 0.000 0.714 379 K HN 0.343 nan 8.250 nan 0.000 0.448 380 I N 1.006 121.268 120.570 -0.515 0.000 2.226 380 I HA -0.294 3.876 4.170 0.001 0.000 0.245 380 I C 2.238 178.062 176.117 -0.489 0.000 1.100 380 I CA 1.152 62.120 61.300 -0.554 0.000 1.374 380 I CB -0.291 37.178 38.000 -0.885 0.000 1.057 380 I HN 0.237 nan 8.210 nan 0.000 0.413 381 N N 0.648 119.072 118.700 -0.460 0.000 2.106 381 N HA -0.162 4.579 4.740 0.001 0.000 0.188 381 N C 1.941 177.327 175.510 -0.206 0.000 1.029 381 N CA 1.213 54.067 53.050 -0.328 0.000 0.848 381 N CB 0.065 38.418 38.487 -0.224 0.000 1.007 381 N HN 0.020 nan 8.380 nan 0.000 0.423 382 R N 0.750 121.141 120.500 -0.181 0.000 2.080 382 R HA -0.097 4.243 4.340 0.001 0.000 0.236 382 R C 2.239 178.385 176.300 -0.256 0.000 1.137 382 R CA 0.754 56.775 56.100 -0.132 0.000 0.943 382 R CB -1.493 28.797 30.300 -0.016 0.000 0.846 382 R HN 0.371 nan 8.270 nan 0.000 0.431 383 L N 0.504 121.456 121.223 -0.451 0.000 2.013 383 L HA -0.218 4.122 4.340 0.001 0.000 0.212 383 L C 2.273 178.806 176.870 -0.562 0.000 1.073 383 L CA 1.805 56.127 54.840 -0.864 0.000 0.753 383 L CB -0.456 40.933 42.059 -1.116 0.000 0.890 383 L HN 0.230 nan 8.230 nan 0.000 0.432 384 A N 0.049 122.779 122.820 -0.149 0.000 1.908 384 A HA -0.241 4.079 4.320 0.001 0.000 0.218 384 A C 2.095 179.677 177.584 -0.004 0.000 1.181 384 A CA 1.972 54.101 52.037 0.153 0.000 0.627 384 A CB -0.780 18.325 19.000 0.175 0.000 0.818 384 A HN 0.510 nan 8.150 nan 0.000 0.445 385 I N -1.347 119.182 120.570 -0.067 0.000 2.099 385 I HA -0.344 3.826 4.170 0.001 0.000 0.239 385 I C 2.698 178.767 176.117 -0.081 0.000 1.066 385 I CA 2.072 63.344 61.300 -0.047 0.000 1.324 385 I CB -0.357 37.616 38.000 -0.046 0.000 1.037 385 I HN 0.430 nan 8.210 nan 0.000 0.401 386 M N 0.369 119.866 119.600 -0.173 0.000 2.124 386 M HA -0.299 4.182 4.480 0.001 0.000 0.253 386 M C 2.233 178.429 176.300 -0.173 0.000 1.077 386 M CA 2.070 57.248 55.300 -0.205 0.000 1.085 386 M CB -0.171 32.162 32.600 -0.444 0.000 1.320 386 M HN 0.080 nan 8.290 nan 0.000 0.404 387 V N -0.404 119.334 119.914 -0.294 0.000 2.358 387 V HA -0.272 3.848 4.120 0.001 0.000 0.246 387 V C 2.338 178.456 176.094 0.040 0.000 1.047 387 V CA 2.246 64.464 62.300 -0.138 0.000 1.035 387 V CB -0.883 30.841 31.823 -0.164 0.000 0.658 387 V HN 0.523 nan 8.190 nan 0.000 0.452 388 R N 0.694 121.212 120.500 0.030 0.000 2.075 388 R HA -0.091 4.249 4.340 0.001 0.000 0.232 388 R C 1.993 178.325 176.300 0.053 0.000 1.126 388 R CA 1.481 57.612 56.100 0.052 0.000 0.963 388 R CB -0.649 29.680 30.300 0.049 0.000 0.858 388 R HN 0.527 nan 8.270 nan 0.000 0.435 389 G N -0.322 108.507 108.800 0.047 0.000 3.135 389 G HA2 -0.173 3.788 3.960 0.001 0.000 0.208 389 G HA3 -0.173 3.788 3.960 0.001 0.000 0.208 389 G C 0.419 175.366 174.900 0.078 0.000 1.212 389 G CA 0.277 45.409 45.100 0.053 0.000 0.928 389 G HN 0.428 nan 8.290 nan 0.000 0.500 390 N N -1.018 117.740 118.700 0.097 0.000 2.081 390 N HA 0.137 4.877 4.740 0.001 0.000 0.230 390 N C 1.563 177.115 175.510 0.071 0.000 1.351 390 N CA -0.383 52.728 53.050 0.101 0.000 0.840 390 N CB 0.016 38.631 38.487 0.213 0.000 1.189 390 N HN 0.130 nan 8.380 nan 0.000 0.503 391 L N 0.266 121.526 121.223 0.061 0.000 2.017 391 L HA -0.048 4.293 4.340 0.001 0.000 0.208 391 L C 2.166 179.054 176.870 0.031 0.000 1.073 391 L CA 1.642 56.510 54.840 0.047 0.000 0.745 391 L CB -0.454 41.630 42.059 0.041 0.000 0.894 391 L HN 0.296 nan 8.230 nan 0.000 0.432 392 A N 0.055 122.890 122.820 0.025 0.000 1.881 392 A HA -0.360 3.960 4.320 0.001 0.000 0.219 392 A C 2.432 180.021 177.584 0.009 0.000 1.215 392 A CA 2.543 54.588 52.037 0.015 0.000 0.648 392 A CB -1.139 17.869 19.000 0.012 0.000 0.832 392 A HN 0.572 nan 8.150 nan 0.000 0.455 393 A N -0.525 122.298 122.820 0.005 0.000 1.851 393 A HA 0.113 4.433 4.320 0.001 0.000 0.216 393 A C 2.591 180.172 177.584 -0.004 0.000 1.195 393 A CA 2.711 54.743 52.037 -0.008 0.000 0.622 393 A CB -1.322 17.663 19.000 -0.025 0.000 0.831 393 A HN 1.377 nan 8.150 nan 0.000 0.444 394 A N -1.148 121.677 122.820 0.008 0.000 1.986 394 A HA -0.193 4.127 4.320 0.001 0.000 0.220 394 A C 2.166 179.758 177.584 0.013 0.000 1.171 394 A CA 2.123 54.169 52.037 0.014 0.000 0.640 394 A CB -0.542 18.481 19.000 0.037 0.000 0.811 394 A HN 0.463 nan 8.150 nan 0.000 0.451 395 M N -0.730 118.878 119.600 0.013 0.000 2.080 395 M HA -0.197 4.283 4.480 0.001 0.000 0.260 395 M C 2.253 178.556 176.300 0.005 0.000 1.068 395 M CA 1.773 57.079 55.300 0.010 0.000 1.109 395 M CB -1.393 31.212 32.600 0.009 0.000 1.342 395 M HN 0.574 nan 8.290 nan 0.000 0.405 396 Q N -1.652 118.149 119.800 0.001 0.000 2.096 396 Q HA 0.022 4.362 4.340 0.001 0.000 0.197 396 Q C 1.752 177.750 176.000 -0.004 0.000 0.964 396 Q CA 1.330 57.131 55.803 -0.002 0.000 0.838 396 Q CB 0.173 28.908 28.738 -0.005 0.000 0.906 396 Q HN 0.710 nan 8.270 nan 0.000 0.444 397 G N -1.047 107.750 108.800 -0.006 0.000 4.073 397 G HA2 -0.066 3.894 3.960 0.001 0.000 0.183 397 G HA3 -0.066 3.894 3.960 0.001 0.000 0.183 397 G C -0.350 174.542 174.900 -0.013 0.000 0.873 397 G CA -0.601 44.495 45.100 -0.007 0.000 0.937 397 G HN 0.040 nan 8.290 nan 0.000 0.344 398 L N 2.880 124.089 121.223 -0.023 0.000 2.530 398 L HA 0.383 4.723 4.340 0.001 0.000 0.247 398 L C 0.201 177.047 176.870 -0.040 0.000 1.416 398 L CA 0.132 54.947 54.840 -0.043 0.000 1.202 398 L CB -0.341 41.681 42.059 -0.061 0.000 1.415 398 L HN 0.275 nan 8.230 nan 0.000 0.443 399 L N 1.885 123.098 121.223 -0.017 0.000 2.265 399 L HA 0.693 5.033 4.340 0.001 0.000 0.288 399 L C 0.180 177.058 176.870 0.013 0.000 1.058 399 L CA -0.325 54.521 54.840 0.010 0.000 0.809 399 L CB 0.806 42.879 42.059 0.023 0.000 1.179 399 L HN 0.363 nan 8.230 nan 0.000 0.429 400 A N 5.820 128.669 122.820 0.048 0.000 2.357 400 A HA 0.685 5.005 4.320 0.001 0.000 0.295 400 A C -1.551 176.172 177.584 0.231 0.000 1.121 400 A CA -0.447 51.648 52.037 0.096 0.000 0.742 400 A CB 0.909 19.867 19.000 -0.069 0.000 1.181 400 A HN 0.602 nan 8.150 nan 0.000 0.454 401 L N 5.361 126.681 121.223 0.161 0.000 2.318 401 L HA 0.550 4.890 4.340 0.001 0.000 0.277 401 L C -2.247 174.683 176.870 0.101 0.000 1.008 401 L CA -1.608 53.310 54.840 0.131 0.000 0.846 401 L CB 1.948 44.071 42.059 0.107 0.000 1.220 401 L HN 0.483 nan 8.230 nan 0.000 0.423 402 P HA 0.264 nan 4.420 nan 0.000 0.278 402 P C -1.298 176.036 177.300 0.056 0.000 1.258 402 P CA -0.543 62.520 63.100 -0.062 0.000 0.811 402 P CB 1.699 33.147 31.700 -0.420 0.000 1.063 403 L N 1.726 122.999 121.223 0.084 0.000 2.441 403 L HA 0.383 4.724 4.340 0.001 0.000 0.270 403 L C -1.163 175.808 176.870 0.168 0.000 0.973 403 L CA -1.150 53.794 54.840 0.173 0.000 0.842 403 L CB 1.699 43.845 42.059 0.145 0.000 1.239 403 L HN 0.206 nan 8.230 nan 0.000 0.406 404 L N 4.810 126.180 121.223 0.245 0.000 2.289 404 L HA 0.800 5.140 4.340 0.001 0.000 0.285 404 L C -0.298 176.730 176.870 0.264 0.000 1.049 404 L CA 0.112 55.099 54.840 0.244 0.000 0.804 404 L CB 1.536 43.767 42.059 0.287 0.000 1.195 404 L HN 0.646 nan 8.230 nan 0.000 0.428 405 A N 3.303 126.274 122.820 0.253 0.000 2.356 405 A HA 0.935 5.256 4.320 0.001 0.000 0.310 405 A C -0.366 177.383 177.584 0.276 0.000 1.075 405 A CA 0.144 52.326 52.037 0.241 0.000 0.746 405 A CB 1.378 20.491 19.000 0.189 0.000 1.221 405 A HN 0.935 nan 8.150 nan 0.000 0.443 406 G N -0.519 108.432 108.800 0.250 0.000 2.649 406 G HA2 0.526 4.486 3.960 0.001 0.000 0.290 406 G HA3 0.526 4.486 3.960 0.001 0.000 0.290 406 G C -2.155 172.759 174.900 0.023 0.000 1.426 406 G CA -0.421 44.822 45.100 0.238 0.000 0.794 406 G HN 0.894 nan 8.290 nan 0.000 0.483 407 Y N 1.020 121.277 120.300 -0.070 0.000 2.376 407 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 407 Y C -0.662 175.053 175.900 -0.308 0.000 0.970 407 Y CA -0.869 57.137 58.100 -0.158 0.000 1.248 407 Y CB 1.821 40.308 38.460 0.044 0.000 1.117 407 Y HN 0.469 nan 8.280 nan 0.000 0.476 408 D N 6.374 126.352 120.400 -0.704 0.000 2.359 408 D HA 0.041 4.681 4.640 0.001 0.000 0.250 408 D C 1.362 177.360 176.300 -0.503 0.000 1.264 408 D CA 0.030 53.697 54.000 -0.555 0.000 0.911 408 D CB 0.326 40.810 40.800 -0.527 0.000 1.056 408 D HN 0.710 nan 8.370 nan 0.000 0.499 409 I N 0.482 120.798 120.570 -0.424 0.000 3.010 409 I HA -0.130 4.041 4.170 0.001 0.000 0.271 409 I C 0.548 176.578 176.117 -0.145 0.000 1.293 409 I CA 1.116 62.228 61.300 -0.313 0.000 1.452 409 I CB -0.338 37.354 38.000 -0.513 0.000 1.082 409 I HN 0.366 nan 8.210 nan 0.000 0.484 410 H N 1.000 119.979 119.070 -0.152 0.000 2.652 410 H HA 0.519 5.076 4.556 0.000 0.000 0.274 410 H C 1.254 176.513 175.328 -0.115 0.000 1.021 410 H CA -0.280 55.708 56.048 -0.100 0.000 1.187 410 H CB 0.422 30.149 29.762 -0.058 0.000 1.505 410 H HN 0.433 nan 8.280 nan 0.000 0.530 411 A N 0.673 123.441 122.820 -0.087 0.000 2.483 411 A HA 0.033 4.354 4.320 0.001 0.000 0.238 411 A C 1.367 178.903 177.584 -0.080 0.000 1.070 411 A CA 0.094 52.055 52.037 -0.126 0.000 0.770 411 A CB 0.381 19.226 19.000 -0.259 0.000 1.008 411 A HN 0.346 nan 8.150 nan 0.000 0.497 412 S N 0.311 115.975 115.700 -0.060 0.000 2.354 412 S HA -0.156 4.314 4.470 0.001 0.000 0.219 412 S C 0.888 175.464 174.600 -0.040 0.000 1.035 412 S CA 1.949 60.126 58.200 -0.038 0.000 1.037 412 S CB -0.273 62.909 63.200 -0.030 0.000 0.956 412 S HN 0.939 nan 8.310 nan 0.000 0.428 413 D N 1.965 122.334 120.400 -0.052 0.000 2.428 413 D HA 0.284 4.924 4.640 0.001 0.000 0.221 413 D C -2.732 173.525 176.300 -0.072 0.000 1.123 413 D CA -2.433 51.541 54.000 -0.044 0.000 0.869 413 D CB 1.121 41.902 40.800 -0.033 0.000 1.032 413 D HN 0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.064 nan 4.420 nan 0.000 0.246 414 P C -0.262 177.057 177.300 0.033 0.000 1.675 414 P CA 0.380 63.459 63.100 -0.035 0.000 0.908 414 P CB 0.086 31.820 31.700 0.056 0.000 1.890 415 Q N -1.342 118.443 119.800 -0.025 0.000 1.988 415 Q HA 0.164 4.504 4.340 0.001 0.000 0.202 415 Q C 0.397 176.367 176.000 -0.050 0.000 0.760 415 Q CA 0.211 56.015 55.803 0.001 0.000 0.940 415 Q CB 0.685 29.432 28.738 0.016 0.000 1.214 415 Q HN 0.045 nan 8.270 nan 0.000 0.432 416 S N -0.517 115.121 115.700 -0.103 0.000 2.701 416 S HA 0.259 4.729 4.470 0.001 0.000 0.242 416 S C 1.017 175.480 174.600 -0.228 0.000 1.025 416 S CA 0.367 58.495 58.200 -0.120 0.000 1.016 416 S CB 1.093 64.243 63.200 -0.083 0.000 0.977 416 S HN 0.350 nan 8.310 nan 0.000 0.546 417 A N 1.553 124.147 122.820 -0.377 0.000 2.248 417 A HA 0.357 4.677 4.320 0.001 0.000 0.210 417 A C 1.306 178.461 177.584 -0.716 0.000 1.174 417 A CA 0.435 52.043 52.037 -0.716 0.000 0.750 417 A CB -0.630 17.595 19.000 -1.293 0.000 0.780 417 A HN 0.438 nan 8.150 nan 0.000 0.478 418 G N -0.159 108.419 108.800 -0.369 0.000 2.378 418 G HA2 0.467 4.428 3.960 0.001 0.000 0.255 418 G HA3 0.467 4.428 3.960 0.001 0.000 0.255 418 G C -0.257 174.531 174.900 -0.187 0.000 1.270 418 G CA -0.326 44.657 45.100 -0.194 0.000 0.876 418 G HN 0.308 nan 8.290 nan 0.000 0.521 419 R N 0.858 121.257 120.500 -0.169 0.000 2.621 419 R HA 0.613 4.953 4.340 0.001 0.000 0.292 419 R C -0.574 175.772 176.300 0.077 0.000 0.969 419 R CA -0.611 55.424 56.100 -0.108 0.000 0.887 419 R CB 2.072 32.143 30.300 -0.382 0.000 1.180 419 R HN 0.466 nan 8.270 nan 0.000 0.450 420 I N 2.845 123.489 120.570 0.123 0.000 2.447 420 I HA 0.399 4.570 4.170 0.001 0.000 0.287 420 I C -0.938 175.287 176.117 0.179 0.000 1.023 420 I CA -0.998 60.399 61.300 0.162 0.000 1.083 420 I CB 2.091 40.164 38.000 0.120 0.000 1.245 420 I HN 0.189 nan 8.210 nan 0.000 0.434 421 V N 4.725 124.772 119.914 0.221 0.000 2.407 421 V HA 0.399 4.519 4.120 0.001 0.000 0.291 421 V C 0.211 176.416 176.094 0.185 0.000 1.018 421 V CA -0.642 61.763 62.300 0.175 0.000 0.842 421 V CB 1.422 33.341 31.823 0.160 0.000 0.996 421 V HN 0.825 nan 8.190 nan 0.000 0.426 422 S N 4.064 119.818 115.700 0.089 0.000 2.616 422 S HA 0.825 5.295 4.470 0.001 0.000 0.277 422 S C -0.927 173.689 174.600 0.026 0.000 1.234 422 S CA -0.461 57.816 58.200 0.128 0.000 1.028 422 S CB 1.281 64.517 63.200 0.061 0.000 0.988 422 S HN 0.347 nan 8.310 nan 0.000 0.522 423 F N 0.409 120.393 119.950 0.057 0.000 2.546 423 F HA 0.480 5.007 4.527 0.000 0.000 0.320 423 F C 0.166 175.989 175.800 0.039 0.000 1.076 423 F CA -0.808 57.227 58.000 0.059 0.000 0.928 423 F CB 1.872 40.874 39.000 0.004 0.000 1.189 423 F HN 0.597 nan 8.300 nan 0.000 0.465 424 D N 1.166 121.689 120.400 0.205 0.000 2.177 424 D HA 0.443 5.083 4.640 0.001 0.000 0.247 424 D C 0.805 177.185 176.300 0.134 0.000 1.063 424 D CA -0.105 53.963 54.000 0.113 0.000 0.867 424 D CB 2.018 42.843 40.800 0.042 0.000 1.168 424 D HN 0.608 nan 8.370 nan 0.000 0.445 425 A N 3.505 126.382 122.820 0.095 0.000 1.997 425 A HA -0.180 4.140 4.320 0.001 0.000 0.221 425 A C 1.893 179.525 177.584 0.080 0.000 1.172 425 A CA 2.339 54.428 52.037 0.087 0.000 0.645 425 A CB -0.563 18.474 19.000 0.061 0.000 0.813 425 A HN 0.616 nan 8.150 nan 0.000 0.454 426 A N -2.675 120.186 122.820 0.067 0.000 2.123 426 A HA 0.421 4.741 4.320 0.001 0.000 0.214 426 A C 1.768 179.397 177.584 0.076 0.000 1.152 426 A CA 1.360 53.430 52.037 0.056 0.000 0.728 426 A CB -0.429 18.590 19.000 0.031 0.000 0.814 426 A HN 1.886 nan 8.150 nan 0.000 0.464 427 G N -2.304 106.565 108.800 0.115 0.000 2.164 427 G HA2 0.110 4.070 3.960 0.001 0.000 0.154 427 G HA3 0.110 4.070 3.960 0.001 0.000 0.154 427 G C 0.586 175.617 174.900 0.219 0.000 1.014 427 G CA 0.034 45.236 45.100 0.169 0.000 0.683 427 G HN 1.161 nan 8.290 nan 0.000 0.500 428 G N -0.213 108.658 108.800 0.119 0.000 2.616 428 G HA2 0.612 4.572 3.960 0.001 0.000 0.268 428 G HA3 0.612 4.572 3.960 0.001 0.000 0.268 428 G C 0.144 175.030 174.900 -0.023 0.000 1.213 428 G CA -0.060 45.030 45.100 -0.016 0.000 0.926 428 G HN 1.230 nan 8.290 nan 0.000 0.523 429 W N -0.180 120.931 121.300 -0.316 0.000 3.707 429 W HA 0.420 5.081 4.660 0.001 0.000 0.294 429 W C -1.627 174.699 176.519 -0.322 0.000 1.248 429 W CA -1.219 55.799 57.345 -0.544 0.000 1.217 429 W CB 0.454 29.351 29.460 -0.937 0.000 1.306 429 W HN 0.409 nan 8.180 nan 0.000 0.532 430 N N 3.264 121.900 118.700 -0.107 0.000 2.346 430 N HA 0.431 5.171 4.740 0.001 0.000 0.289 430 N C -0.655 174.897 175.510 0.070 0.000 1.027 430 N CA -0.731 52.270 53.050 -0.083 0.000 0.864 430 N CB 2.676 41.094 38.487 -0.116 0.000 1.370 430 N HN 0.397 nan 8.380 nan 0.000 0.481 431 I N 1.845 122.509 120.570 0.157 0.000 2.581 431 I HA -0.049 4.122 4.170 0.001 0.000 0.285 431 I C 1.784 177.949 176.117 0.079 0.000 1.129 431 I CA -0.043 61.353 61.300 0.160 0.000 1.397 431 I CB 0.628 38.750 38.000 0.203 0.000 1.399 431 I HN 0.388 nan 8.210 nan 0.000 0.537 432 E N 5.451 125.693 120.200 0.071 0.000 2.077 432 E HA -0.202 4.149 4.350 0.001 0.000 0.193 432 E C 0.704 177.325 176.600 0.035 0.000 0.989 432 E CA 0.782 57.204 56.400 0.037 0.000 0.800 432 E CB -0.106 29.616 29.700 0.036 0.000 0.746 432 E HN 0.778 nan 8.360 nan 0.000 0.452 433 E N 0.354 120.584 120.200 0.050 0.000 2.106 433 E HA -0.288 4.063 4.350 0.001 0.000 0.175 433 E C 0.197 176.833 176.600 0.059 0.000 1.448 433 E CA 0.948 57.377 56.400 0.049 0.000 0.672 433 E CB -1.493 28.230 29.700 0.038 0.000 1.057 433 E HN 0.376 nan 8.360 nan 0.000 0.321 434 E N -1.114 119.132 120.200 0.078 0.000 2.594 434 E HA 0.131 4.481 4.350 0.001 0.000 0.173 434 E C 1.080 177.751 176.600 0.118 0.000 0.905 434 E CA 0.397 56.863 56.400 0.110 0.000 1.344 434 E CB 0.152 29.911 29.700 0.099 0.000 1.156 434 E HN 0.579 nan 8.360 nan 0.000 0.578 435 G N 1.289 110.142 108.800 0.088 0.000 2.498 435 G HA2 -0.330 3.631 3.960 0.001 0.000 0.229 435 G HA3 -0.330 3.631 3.960 0.001 0.000 0.229 435 G C -0.235 174.655 174.900 -0.017 0.000 1.156 435 G CA 0.895 46.003 45.100 0.014 0.000 0.680 435 G HN 0.303 nan 8.290 nan 0.000 0.512 436 Y N 0.195 120.297 120.300 -0.330 0.000 2.536 436 Y HA 0.924 5.474 4.550 0.001 0.000 0.347 436 Y C -0.453 175.391 175.900 -0.093 0.000 1.000 436 Y CA -2.786 55.191 58.100 -0.205 0.000 1.051 436 Y CB 1.383 39.670 38.460 -0.288 0.000 1.259 436 Y HN 0.497 nan 8.280 nan 0.000 0.468 437 Q N 1.490 121.270 119.800 -0.034 0.000 2.472 437 Q HA 0.863 5.204 4.340 0.001 0.000 0.281 437 Q C -2.143 173.843 176.000 -0.024 0.000 0.997 437 Q CA -0.317 55.424 55.803 -0.102 0.000 0.828 437 Q CB 2.521 31.244 28.738 -0.026 0.000 1.443 437 Q HN 1.273 nan 8.270 nan 0.000 0.390 438 A N 1.238 124.037 122.820 -0.036 0.000 2.549 438 A HA 0.819 5.139 4.320 0.001 0.000 0.297 438 A C -1.405 176.192 177.584 0.021 0.000 1.061 438 A CA -0.080 51.967 52.037 0.017 0.000 0.690 438 A CB 1.439 20.453 19.000 0.024 0.000 1.287 438 A HN 1.228 nan 8.150 nan 0.000 0.402 439 V N -0.667 119.277 119.914 0.050 0.000 2.656 439 V HA 1.039 5.159 4.120 0.001 0.000 0.307 439 V C 0.128 176.257 176.094 0.059 0.000 1.051 439 V CA 0.233 62.565 62.300 0.053 0.000 0.893 439 V CB 0.856 32.723 31.823 0.073 0.000 0.999 439 V HN 2.739 nan 8.190 nan 0.000 0.426 440 G N 2.575 111.406 108.800 0.052 0.000 2.359 440 G HA2 0.190 4.150 3.960 0.001 0.000 0.303 440 G HA3 0.190 4.150 3.960 0.001 0.000 0.303 440 G C 0.217 175.152 174.900 0.059 0.000 1.293 440 G CA -0.065 45.069 45.100 0.058 0.000 0.964 440 G HN 1.182 nan 8.290 nan 0.000 0.531 441 S N -0.613 115.126 115.700 0.065 0.000 2.380 441 S HA -0.024 4.446 4.470 0.001 0.000 0.229 441 S C 1.954 176.629 174.600 0.126 0.000 1.043 441 S CA 2.312 60.558 58.200 0.076 0.000 1.038 441 S CB -0.186 63.053 63.200 0.066 0.000 0.872 441 S HN 1.846 nan 8.310 nan 0.000 0.456 442 G N 0.537 109.429 108.800 0.154 0.000 3.993 442 G HA2 0.304 4.265 3.960 0.001 0.000 0.294 442 G HA3 0.304 4.265 3.960 0.001 0.000 0.294 442 G C 1.031 176.066 174.900 0.225 0.000 1.043 442 G CA 0.442 45.721 45.100 0.299 0.000 0.839 442 G HN 0.496 nan 8.290 nan 0.000 0.516 443 S N 0.501 116.264 115.700 0.105 0.000 2.370 443 S HA -0.145 4.325 4.470 0.001 0.000 0.226 443 S C 2.214 176.822 174.600 0.013 0.000 1.033 443 S CA 0.718 58.953 58.200 0.059 0.000 1.011 443 S CB -0.373 62.842 63.200 0.026 0.000 0.852 443 S HN 0.161 nan 8.310 nan 0.000 0.457 444 L N 0.178 121.356 121.223 -0.074 0.000 2.089 444 L HA -0.123 4.217 4.340 0.001 0.000 0.213 444 L C 2.203 178.934 176.870 -0.232 0.000 1.079 444 L CA 2.016 56.726 54.840 -0.217 0.000 0.758 444 L CB -1.230 40.598 42.059 -0.386 0.000 0.891 444 L HN 0.342 nan 8.230 nan 0.000 0.433 445 F N -0.442 119.514 119.950 0.011 0.000 2.149 445 F HA -0.021 4.506 4.527 0.000 0.000 0.294 445 F C 2.597 178.421 175.800 0.039 0.000 1.095 445 F CA 1.031 59.043 58.000 0.021 0.000 1.276 445 F CB -1.176 37.832 39.000 0.013 0.000 1.023 445 F HN 0.096 nan 8.300 nan 0.000 0.480 446 A N 0.797 123.758 122.820 0.234 0.000 1.859 446 A HA -0.266 4.054 4.320 0.001 0.000 0.217 446 A C 2.261 179.934 177.584 0.149 0.000 1.198 446 A CA 2.150 54.289 52.037 0.171 0.000 0.629 446 A CB -0.888 18.195 19.000 0.138 0.000 0.830 446 A HN 0.315 nan 8.150 nan 0.000 0.446 447 K N -0.607 119.836 120.400 0.072 0.000 2.127 447 K HA -0.167 4.153 4.320 0.001 0.000 0.208 447 K C 2.327 178.991 176.600 0.107 0.000 1.047 447 K CA 1.566 57.852 56.287 -0.003 0.000 0.927 447 K CB -0.294 32.111 32.500 -0.159 0.000 0.716 447 K HN 0.465 nan 8.250 nan 0.000 0.450 448 S N 0.287 116.043 115.700 0.094 0.000 2.446 448 S HA -0.070 4.401 4.470 0.001 0.000 0.225 448 S C 2.038 176.729 174.600 0.152 0.000 1.016 448 S CA 1.255 59.519 58.200 0.107 0.000 0.943 448 S CB 0.002 63.236 63.200 0.056 0.000 0.786 448 S HN 0.423 nan 8.310 nan 0.000 0.508 449 S N 1.018 116.820 115.700 0.171 0.000 2.371 449 S HA 0.044 4.514 4.470 0.001 0.000 0.219 449 S C 2.001 176.701 174.600 0.166 0.000 1.040 449 S CA 0.857 59.152 58.200 0.160 0.000 0.958 449 S CB -0.685 62.612 63.200 0.161 0.000 0.860 449 S HN 0.546 nan 8.310 nan 0.000 0.487 450 M N 1.330 121.054 119.600 0.206 0.000 2.419 450 M HA -0.138 4.342 4.480 0.001 0.000 0.260 450 M C 2.098 178.472 176.300 0.123 0.000 1.073 450 M CA 1.514 56.941 55.300 0.212 0.000 1.056 450 M CB -0.211 32.592 32.600 0.338 0.000 1.394 450 M HN 0.467 nan 8.290 nan 0.000 0.444 451 K N 0.018 120.574 120.400 0.260 0.000 2.057 451 K HA -0.173 4.148 4.320 0.001 0.000 0.206 451 K C 1.729 178.368 176.600 0.065 0.000 1.050 451 K CA 1.161 57.555 56.287 0.177 0.000 0.935 451 K CB 0.154 32.807 32.500 0.255 0.000 0.715 451 K HN 0.195 nan 8.250 nan 0.000 0.439 452 K N 0.669 121.122 120.400 0.089 0.000 2.076 452 K HA -0.020 4.301 4.320 0.001 0.000 0.204 452 K C 1.815 178.449 176.600 0.057 0.000 1.051 452 K CA 0.933 57.261 56.287 0.068 0.000 0.949 452 K CB -0.071 32.471 32.500 0.071 0.000 0.726 452 K HN 0.248 nan 8.250 nan 0.000 0.443 453 L N 0.340 121.605 121.223 0.070 0.000 2.645 453 L HA 0.059 4.399 4.340 0.001 0.000 0.234 453 L C 1.648 178.565 176.870 0.079 0.000 1.165 453 L CA -0.045 54.834 54.840 0.064 0.000 0.944 453 L CB -0.378 41.726 42.059 0.076 0.000 1.149 453 L HN -0.006 nan 8.230 nan 0.000 0.446 454 Y N 1.166 121.395 120.300 -0.117 0.000 2.314 454 Y HA -0.179 4.372 4.550 0.001 0.000 0.294 454 Y C 2.800 178.643 175.900 -0.094 0.000 1.119 454 Y CA 0.767 58.768 58.100 -0.165 0.000 1.179 454 Y CB -0.117 38.126 38.460 -0.363 0.000 1.025 454 Y HN 0.313 nan 8.280 nan 0.000 0.541 455 S N -0.117 115.514 115.700 -0.116 0.000 2.392 455 S HA -0.332 4.138 4.470 0.001 0.000 0.232 455 S C 1.741 176.242 174.600 -0.164 0.000 1.041 455 S CA 1.760 59.868 58.200 -0.154 0.000 1.026 455 S CB -0.820 62.342 63.200 -0.063 0.000 0.845 455 S HN 0.668 nan 8.310 nan 0.000 0.465 456 Q N 0.737 120.473 119.800 -0.108 0.000 2.439 456 Q HA 0.094 4.435 4.340 0.001 0.000 0.211 456 Q C -0.024 175.911 176.000 -0.108 0.000 0.978 456 Q CA 0.465 56.218 55.803 -0.083 0.000 0.897 456 Q CB -0.375 28.340 28.738 -0.039 0.000 0.956 456 Q HN 0.449 nan 8.270 nan 0.000 0.483 457 V N 0.853 120.655 119.914 -0.187 0.000 2.470 457 V HA -0.019 4.102 4.120 0.001 0.000 0.276 457 V C 0.816 176.824 176.094 -0.145 0.000 1.040 457 V CA 0.749 62.949 62.300 -0.167 0.000 1.008 457 V CB 1.279 32.963 31.823 -0.231 0.000 0.990 457 V HN 0.198 nan 8.190 nan 0.000 0.477 458 T N 2.415 116.922 114.554 -0.080 0.000 3.115 458 T HA 0.151 4.501 4.350 0.001 0.000 0.256 458 T C 0.189 174.885 174.700 -0.006 0.000 0.970 458 T CA 0.431 62.501 62.100 -0.049 0.000 1.010 458 T CB 0.369 69.205 68.868 -0.053 0.000 1.151 458 T HN 0.934 nan 8.240 nan 0.000 0.479 459 D N -1.069 119.292 120.400 -0.065 0.000 2.838 459 D HA 0.310 4.951 4.640 0.001 0.000 0.334 459 D C 1.248 177.244 176.300 -0.507 0.000 1.315 459 D CA -0.024 53.909 54.000 -0.112 0.000 0.917 459 D CB 0.760 41.517 40.800 -0.071 0.000 1.435 459 D HN 0.108 nan 8.370 nan 0.000 0.517 460 G N 0.452 108.817 108.800 -0.725 0.000 2.777 460 G HA2 -0.383 3.577 3.960 0.001 0.000 0.217 460 G HA3 -0.383 3.577 3.960 0.001 0.000 0.217 460 G C 1.037 175.644 174.900 -0.488 0.000 1.295 460 G CA 2.023 46.565 45.100 -0.931 0.000 0.800 460 G HN 0.674 nan 8.290 nan 0.000 0.637 461 D N -0.471 119.772 120.400 -0.261 0.000 2.158 461 D HA -0.154 4.486 4.640 0.001 0.000 0.197 461 D C 2.659 178.872 176.300 -0.145 0.000 0.995 461 D CA 1.706 55.609 54.000 -0.162 0.000 0.846 461 D CB -0.298 40.436 40.800 -0.110 0.000 0.941 461 D HN 0.258 nan 8.370 nan 0.000 0.456 462 S N -1.143 114.461 115.700 -0.160 0.000 2.351 462 S HA -0.128 4.342 4.470 0.001 0.000 0.220 462 S C 2.230 176.773 174.600 -0.095 0.000 1.035 462 S CA 1.992 60.124 58.200 -0.114 0.000 1.031 462 S CB -0.940 62.196 63.200 -0.107 0.000 0.928 462 S HN 0.390 nan 8.310 nan 0.000 0.433 463 G N 1.545 110.264 108.800 -0.135 0.000 2.446 463 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 463 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 463 G C 1.520 176.421 174.900 0.001 0.000 1.168 463 G CA 0.948 46.031 45.100 -0.029 0.000 0.771 463 G HN 0.535 nan 8.290 nan 0.000 0.551 464 L N 1.047 122.234 121.223 -0.059 0.000 2.081 464 L HA -0.155 4.185 4.340 0.001 0.000 0.212 464 L C 3.170 180.043 176.870 0.004 0.000 1.080 464 L CA 2.179 57.011 54.840 -0.015 0.000 0.754 464 L CB -0.206 41.824 42.059 -0.048 0.000 0.893 464 L HN 0.449 nan 8.230 nan 0.000 0.433 465 R N -1.213 119.279 120.500 -0.015 0.000 2.092 465 R HA -0.115 4.225 4.340 0.001 0.000 0.231 465 R C 1.814 178.131 176.300 0.028 0.000 1.119 465 R CA 1.763 57.860 56.100 -0.005 0.000 0.970 465 R CB -1.065 29.220 30.300 -0.024 0.000 0.864 465 R HN 0.230 nan 8.270 nan 0.000 0.440 466 V N 1.716 121.657 119.914 0.046 0.000 2.358 466 V HA -0.182 3.939 4.120 0.001 0.000 0.246 466 V C 2.782 178.942 176.094 0.109 0.000 1.047 466 V CA 1.780 64.129 62.300 0.082 0.000 1.035 466 V CB -0.837 31.051 31.823 0.109 0.000 0.658 466 V HN 0.581 nan 8.190 nan 0.000 0.452 467 A N 0.372 123.258 122.820 0.110 0.000 1.849 467 A HA -0.206 4.115 4.320 0.001 0.000 0.217 467 A C 2.376 180.028 177.584 0.113 0.000 1.202 467 A CA 2.426 54.535 52.037 0.120 0.000 0.629 467 A CB -0.993 18.075 19.000 0.113 0.000 0.834 467 A HN 0.328 nan 8.150 nan 0.000 0.447 468 V N 0.142 120.112 119.914 0.092 0.000 2.568 468 V HA -0.274 3.846 4.120 0.001 0.000 0.253 468 V C 2.459 178.631 176.094 0.130 0.000 1.072 468 V CA 2.393 64.754 62.300 0.102 0.000 1.084 468 V CB -0.809 31.055 31.823 0.068 0.000 0.676 468 V HN 0.766 nan 8.190 nan 0.000 0.469 469 E N -0.053 120.214 120.200 0.111 0.000 2.112 469 E HA -0.114 4.236 4.350 0.001 0.000 0.190 469 E C 2.263 178.974 176.600 0.185 0.000 0.979 469 E CA 0.963 57.442 56.400 0.132 0.000 0.814 469 E CB -0.153 29.597 29.700 0.083 0.000 0.762 469 E HN 0.581 nan 8.360 nan 0.000 0.460 470 A N 1.252 124.168 122.820 0.160 0.000 1.858 470 A HA -0.154 4.166 4.320 0.001 0.000 0.216 470 A C 2.174 179.851 177.584 0.155 0.000 1.190 470 A CA 1.073 53.208 52.037 0.163 0.000 0.617 470 A CB -0.795 18.301 19.000 0.161 0.000 0.827 470 A HN 0.299 nan 8.150 nan 0.000 0.443 471 L N -1.912 119.399 121.223 0.148 0.000 2.081 471 L HA -0.261 4.080 4.340 0.001 0.000 0.212 471 L C 2.630 179.574 176.870 0.123 0.000 1.080 471 L CA 2.177 57.092 54.840 0.126 0.000 0.754 471 L CB -0.726 41.407 42.059 0.124 0.000 0.893 471 L HN 0.659 nan 8.230 nan 0.000 0.433 472 Y N 0.871 121.203 120.300 0.054 0.000 2.200 472 Y HA -0.252 4.299 4.550 0.001 0.000 0.290 472 Y C 2.399 178.311 175.900 0.020 0.000 1.137 472 Y CA 1.656 59.779 58.100 0.038 0.000 1.163 472 Y CB -0.106 38.381 38.460 0.045 0.000 0.988 472 Y HN 0.165 nan 8.280 nan 0.000 0.518 473 D N 0.198 120.677 120.400 0.131 0.000 2.144 473 D HA -0.171 4.469 4.640 0.001 0.000 0.199 473 D C 2.202 178.464 176.300 -0.063 0.000 0.984 473 D CA 1.293 55.320 54.000 0.045 0.000 0.834 473 D CB -0.373 40.512 40.800 0.142 0.000 0.955 473 D HN 0.507 nan 8.370 nan 0.000 0.465 474 A N 1.427 124.244 122.820 -0.005 0.000 1.828 474 A HA -0.086 4.234 4.320 0.001 0.000 0.215 474 A C 2.376 179.857 177.584 -0.172 0.000 1.203 474 A CA 2.478 54.507 52.037 -0.014 0.000 0.614 474 A CB -1.087 17.959 19.000 0.077 0.000 0.844 474 A HN 0.220 nan 8.150 nan 0.000 0.445 475 A N -0.585 122.144 122.820 -0.151 0.000 2.093 475 A HA -0.260 4.060 4.320 0.001 0.000 0.222 475 A C 1.690 179.101 177.584 -0.287 0.000 1.162 475 A CA 2.367 54.288 52.037 -0.194 0.000 0.655 475 A CB -0.816 18.082 19.000 -0.169 0.000 0.805 475 A HN 0.583 nan 8.150 nan 0.000 0.461 476 D N -1.507 118.668 120.400 -0.375 0.000 2.347 476 D HA -0.029 4.611 4.640 0.001 0.000 0.215 476 D C 0.872 176.963 176.300 -0.348 0.000 0.976 476 D CA 1.078 54.854 54.000 -0.375 0.000 0.884 476 D CB 0.122 40.680 40.800 -0.402 0.000 0.915 476 D HN 0.421 nan 8.370 nan 0.000 0.526 477 D N -1.186 118.922 120.400 -0.487 0.000 2.348 477 D HA 0.017 4.657 4.640 0.001 0.000 0.283 477 D C -0.470 175.430 176.300 -0.668 0.000 1.096 477 D CA -0.007 53.561 54.000 -0.721 0.000 0.863 477 D CB 0.420 40.367 40.800 -1.423 0.000 1.465 477 D HN 0.094 nan 8.370 nan 0.000 0.515 478 D N 0.716 120.826 120.400 -0.483 0.000 2.443 478 D HA 0.089 4.729 4.640 0.001 0.000 0.221 478 D C 1.340 177.576 176.300 -0.106 0.000 1.097 478 D CA -0.149 53.752 54.000 -0.166 0.000 0.865 478 D CB 1.079 41.884 40.800 0.009 0.000 1.034 478 D HN -0.159 nan 8.370 nan 0.000 0.511 479 S N 2.549 118.203 115.700 -0.076 0.000 2.500 479 S HA -0.148 4.322 4.470 0.001 0.000 0.239 479 S C 1.571 176.149 174.600 -0.037 0.000 0.989 479 S CA 0.667 58.831 58.200 -0.061 0.000 0.951 479 S CB -0.063 63.112 63.200 -0.043 0.000 0.759 479 S HN 0.419 nan 8.310 nan 0.000 0.523 480 A N 0.067 122.876 122.820 -0.017 0.000 2.345 480 A HA 0.411 4.731 4.320 0.001 0.000 0.225 480 A C 1.821 179.404 177.584 -0.001 0.000 1.243 480 A CA 0.387 52.422 52.037 -0.003 0.000 0.875 480 A CB -0.303 18.706 19.000 0.015 0.000 0.929 480 A HN 0.490 nan 8.150 nan 0.000 0.502 481 T N -0.634 113.910 114.554 -0.016 0.000 3.045 481 T HA 0.396 4.746 4.350 0.001 0.000 0.239 481 T C 1.030 175.716 174.700 -0.023 0.000 1.008 481 T CA 0.939 63.034 62.100 -0.010 0.000 1.143 481 T CB -0.096 68.768 68.868 -0.007 0.000 0.894 481 T HN 1.435 nan 8.240 nan 0.000 0.451 482 G N 1.549 110.319 108.800 -0.050 0.000 3.273 482 G HA2 0.118 4.078 3.960 0.001 0.000 0.325 482 G HA3 0.118 4.078 3.960 0.001 0.000 0.325 482 G C 0.253 175.126 174.900 -0.045 0.000 0.960 482 G CA -0.337 44.731 45.100 -0.053 0.000 0.808 482 G HN 0.639 nan 8.290 nan 0.000 0.387 483 G N 2.532 111.292 108.800 -0.067 0.000 2.494 483 G HA2 0.760 4.720 3.960 0.001 0.000 0.270 483 G HA3 0.760 4.720 3.960 0.001 0.000 0.270 483 G C -2.033 172.870 174.900 0.004 0.000 1.423 483 G CA -0.611 44.476 45.100 -0.022 0.000 1.055 483 G HN 0.668 nan 8.290 nan 0.000 0.536 484 P HA 0.213 nan 4.420 nan 0.000 0.276 484 P C -1.132 176.058 177.300 -0.183 0.000 1.253 484 P CA -0.160 62.918 63.100 -0.036 0.000 0.766 484 P CB 1.101 32.935 31.700 0.224 0.000 0.845 485 D N 3.208 123.389 120.400 -0.365 0.000 2.441 485 D HA 0.120 4.760 4.640 0.001 0.000 0.221 485 D C 0.928 176.999 176.300 -0.382 0.000 1.156 485 D CA -0.119 53.712 54.000 -0.282 0.000 0.896 485 D CB 0.266 40.940 40.800 -0.210 0.000 1.028 485 D HN 0.152 nan 8.370 nan 0.000 0.509 486 L N 2.948 124.048 121.223 -0.206 0.000 2.007 486 L HA -0.130 4.210 4.340 0.001 0.000 0.205 486 L C 2.446 179.279 176.870 -0.061 0.000 1.073 486 L CA 0.527 55.311 54.840 -0.093 0.000 0.744 486 L CB -0.588 41.490 42.059 0.031 0.000 0.898 486 L HN 0.304 nan 8.230 nan 0.000 0.435 487 V N -0.175 119.710 119.914 -0.047 0.000 2.363 487 V HA -0.355 3.765 4.120 0.001 0.000 0.254 487 V C 2.468 178.539 176.094 -0.038 0.000 1.074 487 V CA 2.215 64.497 62.300 -0.030 0.000 1.069 487 V CB -0.820 30.986 31.823 -0.029 0.000 0.659 487 V HN 0.454 nan 8.190 nan 0.000 0.455 488 R N -0.651 119.806 120.500 -0.072 0.000 2.307 488 R HA 0.300 4.641 4.340 0.001 0.000 0.200 488 R C 1.368 177.624 176.300 -0.073 0.000 0.893 488 R CA 0.689 56.750 56.100 -0.065 0.000 1.042 488 R CB 0.825 31.081 30.300 -0.073 0.000 1.059 488 R HN 0.594 nan 8.270 nan 0.000 0.530 489 G N 1.825 110.546 108.800 -0.131 0.000 2.248 489 G HA2 -0.173 3.787 3.960 0.001 0.000 0.263 489 G HA3 -0.173 3.787 3.960 0.001 0.000 0.263 489 G C -0.324 174.479 174.900 -0.163 0.000 1.082 489 G CA -0.135 44.915 45.100 -0.083 0.000 0.863 489 G HN 0.146 nan 8.290 nan 0.000 0.495 490 I N 0.095 120.398 120.570 -0.444 0.000 2.389 490 I HA 0.637 4.807 4.170 0.001 0.000 0.288 490 I C -0.244 175.534 176.117 -0.565 0.000 0.999 490 I CA -0.824 60.288 61.300 -0.314 0.000 1.129 490 I CB 1.011 38.901 38.000 -0.182 0.000 1.288 490 I HN 0.025 nan 8.210 nan 0.000 0.444 491 F N 5.886 125.842 119.950 0.010 0.000 2.563 491 F HA 0.539 5.066 4.527 0.000 0.000 0.316 491 F C -2.093 173.715 175.800 0.012 0.000 1.076 491 F CA -2.353 55.657 58.000 0.016 0.000 0.921 491 F CB 1.390 40.398 39.000 0.014 0.000 1.209 491 F HN 0.238 nan 8.300 nan 0.000 0.462 492 P HA 0.055 nan 4.420 nan 0.000 0.266 492 P C -0.275 177.084 177.300 0.099 0.000 1.193 492 P CA -0.067 63.104 63.100 0.119 0.000 0.770 492 P CB 0.298 32.071 31.700 0.122 0.000 0.836 493 T N -0.559 114.026 114.554 0.050 0.000 2.899 493 T HA 0.732 5.083 4.350 0.001 0.000 0.284 493 T C -0.310 174.407 174.700 0.028 0.000 1.004 493 T CA -0.680 61.435 62.100 0.025 0.000 1.043 493 T CB 1.159 70.012 68.868 -0.024 0.000 1.013 493 T HN 0.478 nan 8.240 nan 0.000 0.518 494 A N 1.141 123.974 122.820 0.022 0.000 2.572 494 A HA 0.742 5.062 4.320 0.001 0.000 0.295 494 A C -1.168 176.434 177.584 0.030 0.000 1.072 494 A CA -0.813 51.245 52.037 0.035 0.000 0.691 494 A CB 1.895 20.919 19.000 0.040 0.000 1.291 494 A HN 0.911 nan 8.150 nan 0.000 0.404 495 V N 2.114 122.058 119.914 0.050 0.000 2.760 495 V HA 0.520 4.641 4.120 0.001 0.000 0.309 495 V C -0.694 175.449 176.094 0.082 0.000 1.077 495 V CA -0.269 62.063 62.300 0.053 0.000 0.910 495 V CB 1.789 33.645 31.823 0.056 0.000 1.008 495 V HN 0.768 nan 8.190 nan 0.000 0.424 496 I N 4.986 125.602 120.570 0.076 0.000 2.603 496 I HA 0.593 4.764 4.170 0.001 0.000 0.300 496 I C -0.890 175.284 176.117 0.095 0.000 1.017 496 I CA -0.713 60.660 61.300 0.121 0.000 1.098 496 I CB 2.130 40.205 38.000 0.124 0.000 1.279 496 I HN 0.415 nan 8.210 nan 0.000 0.437 497 I N 4.211 124.856 120.570 0.126 0.000 2.447 497 I HA 0.383 4.553 4.170 0.001 0.000 0.287 497 I C -1.285 174.829 176.117 -0.005 0.000 1.023 497 I CA -0.562 60.777 61.300 0.066 0.000 1.083 497 I CB 1.724 39.806 38.000 0.136 0.000 1.245 497 I HN 0.559 nan 8.210 nan 0.000 0.434 498 D N 4.619 124.912 120.400 -0.179 0.000 2.714 498 D HA 0.488 5.129 4.640 0.001 0.000 0.278 498 D C 0.874 176.677 176.300 -0.828 0.000 1.102 498 D CA -0.681 53.048 54.000 -0.452 0.000 1.108 498 D CB 1.093 41.815 40.800 -0.131 0.000 1.444 498 D HN 0.389 nan 8.370 nan 0.000 0.568 499 A N -0.252 122.028 122.820 -0.899 0.000 2.042 499 A HA -0.235 4.086 4.320 0.001 0.000 0.222 499 A C 1.463 179.003 177.584 -0.074 0.000 1.167 499 A CA 2.044 53.777 52.037 -0.507 0.000 0.649 499 A CB -0.829 18.090 19.000 -0.134 0.000 0.809 499 A HN 0.554 nan 8.150 nan 0.000 0.457 500 D N -1.323 119.018 120.400 -0.099 0.000 2.194 500 D HA 0.312 4.953 4.640 0.001 0.000 0.204 500 D C 1.185 177.413 176.300 -0.120 0.000 0.964 500 D CA 1.579 55.551 54.000 -0.047 0.000 0.846 500 D CB 0.185 40.953 40.800 -0.054 0.000 0.962 500 D HN 0.612 nan 8.370 nan 0.000 0.490 501 G N -0.926 107.740 108.800 -0.224 0.000 2.356 501 G HA2 0.417 4.377 3.960 0.001 0.000 0.288 501 G HA3 0.417 4.377 3.960 0.001 0.000 0.288 501 G C -1.722 173.008 174.900 -0.284 0.000 1.302 501 G CA -0.215 44.595 45.100 -0.484 0.000 0.887 501 G HN 0.253 nan 8.290 nan 0.000 0.521 502 A N -0.776 121.888 122.820 -0.259 0.000 2.303 502 A HA 0.871 5.191 4.320 0.001 0.000 0.320 502 A C -0.468 177.072 177.584 -0.074 0.000 1.192 502 A CA -0.543 51.431 52.037 -0.105 0.000 0.821 502 A CB 1.588 20.553 19.000 -0.057 0.000 1.188 502 A HN 1.744 nan 8.150 nan 0.000 0.492 503 V N 2.235 122.128 119.914 -0.034 0.000 2.925 503 V HA 0.284 4.404 4.120 0.001 0.000 0.311 503 V C -0.844 175.247 176.094 -0.005 0.000 1.104 503 V CA -1.043 61.242 62.300 -0.025 0.000 0.954 503 V CB 2.240 34.045 31.823 -0.031 0.000 1.022 503 V HN 0.920 nan 8.190 nan 0.000 0.427 504 D N 2.197 122.594 120.400 -0.006 0.000 2.417 504 D HA 0.152 4.792 4.640 0.001 0.000 0.250 504 D C -0.129 176.168 176.300 -0.004 0.000 1.166 504 D CA 0.218 54.217 54.000 -0.002 0.000 0.881 504 D CB 1.816 42.612 40.800 -0.006 0.000 1.164 504 D HN 0.229 nan 8.370 nan 0.000 0.467 505 V N 5.534 125.448 119.914 0.000 0.000 2.439 505 V HA 0.103 4.224 4.120 0.001 0.000 0.271 505 V C -1.845 174.242 176.094 -0.012 0.000 1.040 505 V CA -1.257 61.039 62.300 -0.007 0.000 1.002 505 V CB 0.627 32.449 31.823 -0.002 0.000 1.000 505 V HN 0.373 nan 8.190 nan 0.000 0.477 506 P HA 0.126 nan 4.420 nan 0.000 0.271 506 P C 0.914 178.193 177.300 -0.035 0.000 1.216 506 P CA -0.347 62.740 63.100 -0.022 0.000 0.771 506 P CB 0.502 32.186 31.700 -0.026 0.000 0.864 507 E N 1.026 121.211 120.200 -0.024 0.000 2.219 507 E HA -0.219 4.132 4.350 0.001 0.000 0.198 507 E C 1.075 177.592 176.600 -0.140 0.000 0.998 507 E CA 1.486 57.861 56.400 -0.043 0.000 0.818 507 E CB -0.701 29.019 29.700 0.033 0.000 0.741 507 E HN 0.302 nan 8.360 nan 0.000 0.477 508 S N 1.519 117.157 115.700 -0.104 0.000 2.377 508 S HA -0.282 4.188 4.470 0.001 0.000 0.224 508 S C 1.988 176.497 174.600 -0.152 0.000 1.042 508 S CA 1.739 59.866 58.200 -0.123 0.000 1.086 508 S CB -0.459 62.697 63.200 -0.074 0.000 0.995 508 S HN 0.326 nan 8.310 nan 0.000 0.428 509 R N 0.707 121.139 120.500 -0.114 0.000 2.189 509 R HA 0.098 4.438 4.340 0.001 0.000 0.223 509 R C 2.090 178.311 176.300 -0.131 0.000 1.092 509 R CA 0.782 56.818 56.100 -0.108 0.000 0.989 509 R CB -0.271 29.983 30.300 -0.076 0.000 0.876 509 R HN 0.458 nan 8.270 nan 0.000 0.457 510 I N -0.010 120.469 120.570 -0.151 0.000 2.193 510 I HA -0.157 4.013 4.170 0.001 0.000 0.240 510 I C 2.507 178.430 176.117 -0.325 0.000 1.084 510 I CA 1.077 62.282 61.300 -0.159 0.000 1.365 510 I CB -0.470 37.478 38.000 -0.085 0.000 1.064 510 I HN 0.191 nan 8.210 nan 0.000 0.410 511 A N 0.565 123.001 122.820 -0.640 0.000 1.892 511 A HA -0.303 4.017 4.320 0.001 0.000 0.218 511 A C 2.323 179.564 177.584 -0.571 0.000 1.188 511 A CA 2.218 53.502 52.037 -1.256 0.000 0.631 511 A CB -0.810 17.358 19.000 -1.386 0.000 0.822 511 A HN 0.536 nan 8.150 nan 0.000 0.447 512 E N -0.290 119.707 120.200 -0.339 0.000 2.023 512 E HA -0.216 4.134 4.350 0.001 0.000 0.196 512 E C 2.024 178.535 176.600 -0.148 0.000 1.003 512 E CA 1.398 57.685 56.400 -0.189 0.000 0.809 512 E CB -0.281 29.334 29.700 -0.142 0.000 0.755 512 E HN 0.586 nan 8.360 nan 0.000 0.449 513 L N 0.484 121.622 121.223 -0.142 0.000 2.043 513 L HA -0.257 4.083 4.340 0.001 0.000 0.212 513 L C 2.669 179.486 176.870 -0.088 0.000 1.075 513 L CA 1.356 56.136 54.840 -0.099 0.000 0.752 513 L CB -0.455 41.557 42.059 -0.079 0.000 0.891 513 L HN 0.289 nan 8.230 nan 0.000 0.432 514 A N -0.066 122.698 122.820 -0.093 0.000 1.873 514 A HA -0.268 4.053 4.320 0.001 0.000 0.218 514 A C 2.317 179.873 177.584 -0.046 0.000 1.193 514 A CA 1.934 53.962 52.037 -0.015 0.000 0.629 514 A CB -0.599 18.485 19.000 0.140 0.000 0.826 514 A HN 0.375 nan 8.150 nan 0.000 0.447 515 R N -0.686 119.790 120.500 -0.041 0.000 2.096 515 R HA -0.093 4.247 4.340 0.001 0.000 0.235 515 R C 2.506 178.767 176.300 -0.066 0.000 1.127 515 R CA 1.101 57.182 56.100 -0.031 0.000 0.968 515 R CB -0.602 29.686 30.300 -0.020 0.000 0.861 515 R HN 0.546 nan 8.270 nan 0.000 0.440 516 A N 2.014 124.788 122.820 -0.076 0.000 1.884 516 A HA -0.204 4.116 4.320 0.001 0.000 0.219 516 A C 2.111 179.634 177.584 -0.101 0.000 1.197 516 A CA 1.656 53.647 52.037 -0.076 0.000 0.637 516 A CB -0.499 18.459 19.000 -0.071 0.000 0.827 516 A HN 0.135 nan 8.150 nan 0.000 0.450 517 I N -0.202 120.281 120.570 -0.144 0.000 2.315 517 I HA -0.199 3.971 4.170 0.001 0.000 0.248 517 I C 2.410 178.342 176.117 -0.308 0.000 1.117 517 I CA 1.215 62.380 61.300 -0.226 0.000 1.404 517 I CB -1.452 36.364 38.000 -0.307 0.000 1.071 517 I HN 0.324 nan 8.210 nan 0.000 0.419 518 I N 0.987 121.379 120.570 -0.297 0.000 2.202 518 I HA -0.234 3.936 4.170 0.001 0.000 0.242 518 I C 2.529 178.583 176.117 -0.106 0.000 1.091 518 I CA 1.310 62.468 61.300 -0.237 0.000 1.368 518 I CB -0.397 37.537 38.000 -0.110 0.000 1.058 518 I HN 0.208 nan 8.210 nan 0.000 0.410 519 E N 0.878 121.032 120.200 -0.077 0.000 2.047 519 E HA -0.190 4.160 4.350 0.001 0.000 0.191 519 E C 2.337 178.912 176.600 -0.041 0.000 0.987 519 E CA 1.754 58.128 56.400 -0.043 0.000 0.799 519 E CB -0.136 29.544 29.700 -0.034 0.000 0.752 519 E HN 0.519 nan 8.360 nan 0.000 0.449 520 S N 1.065 116.732 115.700 -0.056 0.000 2.383 520 S HA -0.206 4.264 4.470 0.001 0.000 0.229 520 S C 1.968 176.549 174.600 -0.032 0.000 1.030 520 S CA 1.009 59.183 58.200 -0.042 0.000 1.002 520 S CB -0.262 62.908 63.200 -0.049 0.000 0.829 520 S HN 0.141 nan 8.310 nan 0.000 0.467 521 R N 0.949 121.422 120.500 -0.045 0.000 2.115 521 R HA 0.164 4.504 4.340 0.001 0.000 0.226 521 R C 1.745 178.050 176.300 0.007 0.000 1.100 521 R CA 0.703 56.796 56.100 -0.010 0.000 0.980 521 R CB -0.376 29.922 30.300 -0.003 0.000 0.875 521 R HN 0.475 nan 8.270 nan 0.000 0.445 522 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 0.009 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517