REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hfa_1_E DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.730 174.700 0.049 0.000 1.109 301 T CA 0.000 62.121 62.100 0.035 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.817 117.400 114.554 0.049 0.000 2.916 302 T HA 0.717 5.067 4.350 -0.001 0.000 0.298 302 T C -0.832 173.903 174.700 0.058 0.000 1.031 302 T CA -0.586 61.552 62.100 0.063 0.000 0.993 302 T CB 1.021 69.935 68.868 0.077 0.000 1.045 302 T HN 0.500 nan 8.240 nan 0.000 0.454 303 I N 2.984 123.594 120.570 0.066 0.000 2.466 303 I HA 0.621 4.791 4.170 -0.001 0.000 0.289 303 I C -0.279 175.887 176.117 0.082 0.000 1.026 303 I CA -1.263 60.078 61.300 0.068 0.000 1.078 303 I CB 1.984 40.024 38.000 0.067 0.000 1.249 303 I HN 0.447 nan 8.210 nan 0.000 0.429 304 V N 2.779 122.744 119.914 0.085 0.000 2.864 304 V HA 1.034 5.154 4.120 -0.001 0.000 0.314 304 V C -0.472 175.689 176.094 0.111 0.000 1.073 304 V CA -0.476 61.883 62.300 0.098 0.000 0.956 304 V CB 1.765 33.641 31.823 0.088 0.000 1.023 304 V HN 0.847 nan 8.190 nan 0.000 0.435 305 A N 4.103 127.002 122.820 0.130 0.000 2.520 305 A HA 0.958 5.278 4.320 -0.001 0.000 0.298 305 A C -1.189 176.496 177.584 0.169 0.000 1.051 305 A CA -0.547 51.577 52.037 0.145 0.000 0.690 305 A CB 1.696 20.779 19.000 0.139 0.000 1.281 305 A HN 2.238 nan 8.150 nan 0.000 0.402 306 L N -1.257 120.085 121.223 0.198 0.000 2.466 306 L HA 0.736 5.076 4.340 -0.001 0.000 0.258 306 L C -0.764 176.278 176.870 0.287 0.000 0.973 306 L CA -0.864 54.123 54.840 0.244 0.000 0.826 306 L CB 1.452 43.695 42.059 0.305 0.000 1.372 306 L HN 0.513 nan 8.230 nan 0.000 0.409 307 K N 1.730 122.299 120.400 0.281 0.000 2.205 307 K HA 0.579 4.899 4.320 -0.001 0.000 0.279 307 K C -1.288 175.520 176.600 0.346 0.000 1.027 307 K CA -0.399 56.020 56.287 0.221 0.000 0.932 307 K CB 1.020 33.599 32.500 0.133 0.000 1.032 307 K HN 0.736 nan 8.250 nan 0.000 0.466 308 Y N -0.256 120.144 120.300 0.167 0.000 2.633 308 Y HA 0.543 5.093 4.550 -0.001 0.000 0.339 308 Y C -2.851 173.100 175.900 0.084 0.000 1.045 308 Y CA -3.738 54.425 58.100 0.104 0.000 1.098 308 Y CB 0.280 38.785 38.460 0.075 0.000 1.296 308 Y HN 0.379 nan 8.280 nan 0.000 0.494 309 P HA 0.198 nan 4.420 nan 0.000 0.260 309 P C 0.620 177.920 177.300 0.000 0.000 1.207 309 P CA 1.984 65.120 63.100 0.059 0.000 0.780 309 P CB 0.445 32.212 31.700 0.112 0.000 0.789 310 G N 2.172 110.914 108.800 -0.097 0.000 2.195 310 G HA2 0.012 3.972 3.960 -0.001 0.000 0.224 310 G HA3 0.012 3.972 3.960 -0.001 0.000 0.224 310 G C 0.332 175.157 174.900 -0.125 0.000 0.990 310 G CA -0.256 44.829 45.100 -0.026 0.000 0.639 310 G HN 0.928 nan 8.290 nan 0.000 0.514 311 G N -2.124 106.296 108.800 -0.633 0.000 2.500 311 G HA2 0.682 4.642 3.960 -0.001 0.000 0.299 311 G HA3 0.682 4.642 3.960 -0.001 0.000 0.299 311 G C -1.505 173.020 174.900 -0.625 0.000 1.242 311 G CA 0.440 45.224 45.100 -0.527 0.000 0.859 311 G HN 1.579 nan 8.290 nan 0.000 0.481 312 V N -1.134 118.697 119.914 -0.138 0.000 3.087 312 V HA 0.823 4.942 4.120 -0.001 0.000 0.306 312 V C -1.308 174.986 176.094 0.334 0.000 1.187 312 V CA -0.580 61.795 62.300 0.126 0.000 0.999 312 V CB 1.906 33.793 31.823 0.107 0.000 1.049 312 V HN 1.490 nan 8.190 nan 0.000 0.431 313 V N 7.037 127.145 119.914 0.324 0.000 2.735 313 V HA 0.775 4.895 4.120 -0.001 0.000 0.310 313 V C -0.728 175.472 176.094 0.176 0.000 1.061 313 V CA -0.515 61.931 62.300 0.242 0.000 0.913 313 V CB 1.873 33.819 31.823 0.205 0.000 1.005 313 V HN 1.058 nan 8.190 nan 0.000 0.428 314 M N 6.206 125.889 119.600 0.137 0.000 2.393 314 M HA 0.894 5.374 4.480 -0.001 0.000 0.299 314 M C -1.072 175.278 176.300 0.084 0.000 1.103 314 M CA -0.350 55.019 55.300 0.114 0.000 0.910 314 M CB 1.892 34.561 32.600 0.116 0.000 1.659 314 M HN 0.937 nan 8.290 nan 0.000 0.445 315 A N 2.836 125.702 122.820 0.076 0.000 2.515 315 A HA 0.965 5.285 4.320 -0.001 0.000 0.298 315 A C -0.890 176.724 177.584 0.051 0.000 1.059 315 A CA -0.454 51.618 52.037 0.059 0.000 0.698 315 A CB 1.896 20.935 19.000 0.064 0.000 1.289 315 A HN 0.985 nan 8.150 nan 0.000 0.404 316 G N 0.795 109.616 108.800 0.034 0.000 2.659 316 G HA2 0.581 4.540 3.960 -0.001 0.000 0.296 316 G HA3 0.581 4.540 3.960 -0.001 0.000 0.296 316 G C -1.000 173.914 174.900 0.024 0.000 1.369 316 G CA -0.275 44.840 45.100 0.025 0.000 0.937 316 G HN 0.887 nan 8.290 nan 0.000 0.485 317 D N -0.347 120.067 120.400 0.025 0.000 2.447 317 D HA 0.261 4.901 4.640 -0.001 0.000 0.265 317 D C 0.158 176.460 176.300 0.004 0.000 1.250 317 D CA -0.555 53.456 54.000 0.020 0.000 1.046 317 D CB 1.331 42.140 40.800 0.016 0.000 1.095 317 D HN 0.243 nan 8.370 nan 0.000 0.555 318 R N -0.927 119.571 120.500 -0.003 0.000 2.509 318 R HA 0.156 4.496 4.340 -0.001 0.000 0.297 318 R C 0.539 176.831 176.300 -0.013 0.000 0.951 318 R CA -0.419 55.676 56.100 -0.009 0.000 1.103 318 R CB 0.061 30.353 30.300 -0.013 0.000 1.283 318 R HN 0.481 nan 8.270 nan 0.000 0.534 319 R N 1.744 122.236 120.500 -0.012 0.000 2.404 319 R HA 0.298 4.638 4.340 -0.001 0.000 0.291 319 R C -0.533 175.764 176.300 -0.005 0.000 1.025 319 R CA 0.009 56.101 56.100 -0.014 0.000 0.991 319 R CB 0.925 31.213 30.300 -0.019 0.000 1.053 319 R HN 0.053 nan 8.270 nan 0.000 0.479 320 S N 1.335 117.032 115.700 -0.006 0.000 2.548 320 S HA 0.563 5.032 4.470 -0.001 0.000 0.286 320 S C -0.808 173.789 174.600 -0.004 0.000 1.098 320 S CA -0.746 57.453 58.200 -0.001 0.000 0.930 320 S CB 1.988 65.189 63.200 0.001 0.000 1.070 320 S HN 0.711 nan 8.310 nan 0.000 0.480 321 T N -0.753 113.800 114.554 -0.002 0.000 2.893 321 T HA 0.581 4.931 4.350 -0.001 0.000 0.291 321 T C -0.942 173.757 174.700 -0.002 0.000 1.028 321 T CA -0.705 61.392 62.100 -0.004 0.000 0.995 321 T CB 1.725 70.591 68.868 -0.003 0.000 1.051 321 T HN 0.742 nan 8.240 nan 0.000 0.470 322 Q N 1.384 121.182 119.800 -0.004 0.000 2.508 322 Q HA 0.488 4.827 4.340 -0.001 0.000 0.247 322 Q C 0.938 176.936 176.000 -0.003 0.000 1.047 322 Q CA 0.291 56.093 55.803 -0.003 0.000 0.783 322 Q CB -0.041 28.695 28.738 -0.004 0.000 1.172 322 Q HN 1.288 nan 8.270 nan 0.000 0.515 323 G N 3.717 112.517 108.800 -0.001 0.000 2.565 323 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.295 323 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.295 323 G C 0.591 175.490 174.900 -0.001 0.000 1.165 323 G CA 0.374 45.473 45.100 -0.000 0.000 0.977 323 G HN 0.630 nan 8.290 nan 0.000 0.546 324 N N 0.818 119.516 118.700 -0.003 0.000 2.415 324 N HA 0.142 4.882 4.740 -0.001 0.000 0.176 324 N C 1.268 176.772 175.510 -0.009 0.000 1.042 324 N CA 0.553 53.599 53.050 -0.006 0.000 0.902 324 N CB -0.098 38.386 38.487 -0.006 0.000 0.986 324 N HN 0.568 nan 8.380 nan 0.000 0.447 325 M N 1.039 120.635 119.600 -0.008 0.000 2.228 325 M HA 0.180 4.660 4.480 -0.001 0.000 0.351 325 M C 0.108 176.402 176.300 -0.011 0.000 1.233 325 M CA 0.028 55.322 55.300 -0.010 0.000 1.129 325 M CB 1.150 33.745 32.600 -0.008 0.000 1.604 325 M HN -0.159 nan 8.290 nan 0.000 0.457 326 I N 2.628 123.190 120.570 -0.014 0.000 2.505 326 I HA -0.038 4.132 4.170 -0.001 0.000 0.287 326 I C 1.099 177.209 176.117 -0.013 0.000 1.104 326 I CA 0.178 61.469 61.300 -0.015 0.000 1.387 326 I CB 0.731 38.719 38.000 -0.021 0.000 1.404 326 I HN 0.843 nan 8.210 nan 0.000 0.528 327 S N 3.577 119.271 115.700 -0.010 0.000 2.523 327 S HA 0.381 4.851 4.470 -0.001 0.000 0.217 327 S C 0.535 175.130 174.600 -0.007 0.000 0.996 327 S CA -0.050 58.145 58.200 -0.008 0.000 0.921 327 S CB 0.629 63.825 63.200 -0.005 0.000 0.829 327 S HN 0.749 nan 8.310 nan 0.000 0.495 328 G N 0.321 109.115 108.800 -0.009 0.000 2.702 328 G HA2 0.556 4.516 3.960 -0.001 0.000 0.296 328 G HA3 0.556 4.516 3.960 -0.001 0.000 0.296 328 G C -0.470 174.421 174.900 -0.015 0.000 1.463 328 G CA -0.974 44.121 45.100 -0.008 0.000 0.890 328 G HN 0.101 nan 8.290 nan 0.000 0.534 329 R N -0.249 120.240 120.500 -0.017 0.000 2.531 329 R HA 0.201 4.540 4.340 -0.001 0.000 0.316 329 R C -0.047 176.238 176.300 -0.025 0.000 0.955 329 R CA 0.483 56.567 56.100 -0.028 0.000 1.120 329 R CB 1.028 31.305 30.300 -0.037 0.000 1.361 329 R HN 0.561 nan 8.270 nan 0.000 0.534 330 D N -0.803 119.590 120.400 -0.011 0.000 2.594 330 D HA 0.058 4.697 4.640 -0.001 0.000 0.256 330 D C -0.075 176.229 176.300 0.006 0.000 1.393 330 D CA -0.333 53.666 54.000 -0.003 0.000 0.797 330 D CB 0.250 41.052 40.800 0.003 0.000 1.110 330 D HN -0.247 nan 8.370 nan 0.000 0.495 331 V N 1.165 121.081 119.914 0.004 0.000 2.617 331 V HA 0.066 4.185 4.120 -0.001 0.000 0.304 331 V C 0.807 176.896 176.094 -0.009 0.000 1.040 331 V CA 0.117 62.423 62.300 0.009 0.000 1.149 331 V CB 0.291 32.119 31.823 0.009 0.000 0.914 331 V HN 0.172 nan 8.190 nan 0.000 0.487 332 R N 4.133 124.624 120.500 -0.015 0.000 2.255 332 R HA 0.419 4.758 4.340 -0.001 0.000 0.326 332 R C 0.232 176.386 176.300 -0.244 0.000 0.986 332 R CA -0.508 55.528 56.100 -0.107 0.000 0.847 332 R CB 1.378 31.630 30.300 -0.081 0.000 1.111 332 R HN 0.657 nan 8.270 nan 0.000 0.452 333 K N 0.992 121.228 120.400 -0.273 0.000 2.402 333 K HA 0.178 4.498 4.320 -0.001 0.000 0.204 333 K C -0.224 176.167 176.600 -0.348 0.000 1.056 333 K CA 0.096 56.236 56.287 -0.245 0.000 1.069 333 K CB 1.359 33.815 32.500 -0.073 0.000 0.888 333 K HN 0.184 nan 8.250 nan 0.000 0.546 334 V N 2.266 121.911 119.914 -0.449 0.000 2.378 334 V HA 0.324 4.444 4.120 -0.001 0.000 0.288 334 V C -1.224 174.646 176.094 -0.374 0.000 1.016 334 V CA -0.807 61.326 62.300 -0.277 0.000 0.840 334 V CB 0.468 32.231 31.823 -0.100 0.000 0.994 334 V HN 0.053 nan 8.190 nan 0.000 0.431 335 Y N 3.840 124.187 120.300 0.079 0.000 2.409 335 Y HA 0.576 5.125 4.550 -0.001 0.000 0.343 335 Y C 0.339 176.290 175.900 0.084 0.000 0.973 335 Y CA -1.168 56.978 58.100 0.076 0.000 1.064 335 Y CB 1.686 40.194 38.460 0.080 0.000 1.207 335 Y HN 0.460 nan 8.280 nan 0.000 0.452 336 I N 3.151 123.860 120.570 0.232 0.000 2.452 336 I HA 0.035 4.205 4.170 -0.001 0.000 0.287 336 I C 0.827 177.034 176.117 0.150 0.000 1.079 336 I CA 0.369 61.762 61.300 0.155 0.000 1.387 336 I CB 0.875 38.934 38.000 0.097 0.000 1.404 336 I HN 0.845 nan 8.210 nan 0.000 0.522 337 T N 0.187 114.828 114.554 0.145 0.000 2.990 337 T HA 0.145 4.495 4.350 -0.001 0.000 0.249 337 T C 0.130 174.840 174.700 0.017 0.000 1.039 337 T CA -0.085 62.077 62.100 0.104 0.000 1.036 337 T CB 0.079 69.067 68.868 0.201 0.000 0.994 337 T HN 0.719 nan 8.240 nan 0.000 0.489 338 D N -0.329 120.097 120.400 0.043 0.000 2.838 338 D HA 0.195 4.835 4.640 -0.001 0.000 0.334 338 D C -0.351 175.961 176.300 0.021 0.000 1.315 338 D CA -0.584 53.430 54.000 0.024 0.000 0.917 338 D CB 0.137 40.946 40.800 0.014 0.000 1.435 338 D HN -0.248 nan 8.370 nan 0.000 0.517 339 D N -1.328 119.070 120.400 -0.004 0.000 2.265 339 D HA -0.109 4.531 4.640 -0.001 0.000 0.208 339 D C 0.214 176.284 176.300 -0.383 0.000 0.977 339 D CA 1.441 55.331 54.000 -0.182 0.000 0.871 339 D CB -0.023 40.669 40.800 -0.181 0.000 0.925 339 D HN 0.361 nan 8.370 nan 0.000 0.485 340 Y N -1.079 119.272 120.300 0.085 0.000 2.738 340 Y HA 0.177 4.727 4.550 -0.001 0.000 0.249 340 Y C 0.269 176.271 175.900 0.170 0.000 1.157 340 Y CA -0.419 57.755 58.100 0.122 0.000 1.189 340 Y CB 0.736 39.281 38.460 0.143 0.000 1.262 340 Y HN -0.204 nan 8.280 nan 0.000 0.554 341 T N -1.704 112.999 114.554 0.248 0.000 2.900 341 T HA 0.923 5.273 4.350 -0.001 0.000 0.303 341 T C -0.811 174.016 174.700 0.211 0.000 1.142 341 T CA -0.799 61.464 62.100 0.271 0.000 1.007 341 T CB 2.238 71.286 68.868 0.300 0.000 1.156 341 T HN 0.091 nan 8.240 nan 0.000 0.490 342 A N 1.246 124.201 122.820 0.224 0.000 2.475 342 A HA 0.829 5.149 4.320 -0.001 0.000 0.301 342 A C -0.408 177.299 177.584 0.205 0.000 1.059 342 A CA -0.896 51.260 52.037 0.198 0.000 0.710 342 A CB 1.839 20.933 19.000 0.156 0.000 1.288 342 A HN 0.920 nan 8.150 nan 0.000 0.408 343 T N 0.952 115.629 114.554 0.205 0.000 2.824 343 T HA 0.670 5.019 4.350 -0.001 0.000 0.282 343 T C 0.086 174.875 174.700 0.148 0.000 0.993 343 T CA -0.085 62.114 62.100 0.166 0.000 0.967 343 T CB 1.694 70.651 68.868 0.149 0.000 0.960 343 T HN 1.179 nan 8.240 nan 0.000 0.441 344 G N 2.280 111.147 108.800 0.111 0.000 2.470 344 G HA2 0.736 4.695 3.960 -0.001 0.000 0.320 344 G HA3 0.736 4.695 3.960 -0.001 0.000 0.320 344 G C -0.972 173.986 174.900 0.097 0.000 1.245 344 G CA -0.628 44.521 45.100 0.081 0.000 0.935 344 G HN 0.734 nan 8.290 nan 0.000 0.476 345 I N 1.409 122.038 120.570 0.100 0.000 2.499 345 I HA 0.569 4.738 4.170 -0.001 0.000 0.288 345 I C 0.216 176.388 176.117 0.092 0.000 1.048 345 I CA -0.929 60.444 61.300 0.121 0.000 1.062 345 I CB 2.296 40.402 38.000 0.177 0.000 1.238 345 I HN 0.572 nan 8.210 nan 0.000 0.426 346 A N 4.300 127.173 122.820 0.089 0.000 2.325 346 A HA 0.998 5.318 4.320 -0.001 0.000 0.333 346 A C 0.260 177.879 177.584 0.060 0.000 1.155 346 A CA 0.172 52.249 52.037 0.067 0.000 0.814 346 A CB 1.264 20.303 19.000 0.065 0.000 1.206 346 A HN 1.160 nan 8.150 nan 0.000 0.482 347 G N -0.270 108.553 108.800 0.038 0.000 2.342 347 G HA2 0.178 4.138 3.960 -0.001 0.000 0.220 347 G HA3 0.178 4.138 3.960 -0.001 0.000 0.220 347 G C -0.144 174.756 174.900 -0.000 0.000 1.243 347 G CA -0.298 44.816 45.100 0.022 0.000 1.083 347 G HN 1.299 nan 8.290 nan 0.000 0.500 348 T N 1.852 116.393 114.554 -0.022 0.000 2.822 348 T HA 0.388 4.738 4.350 -0.001 0.000 0.288 348 T C 1.874 176.541 174.700 -0.054 0.000 0.991 348 T CA 1.256 63.330 62.100 -0.042 0.000 1.176 348 T CB 0.962 69.791 68.868 -0.064 0.000 0.951 348 T HN 1.735 nan 8.240 nan 0.000 0.526 349 A N 4.460 127.261 122.820 -0.032 0.000 1.873 349 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 349 A C 2.608 180.166 177.584 -0.044 0.000 1.193 349 A CA 1.915 53.941 52.037 -0.019 0.000 0.629 349 A CB -1.192 17.805 19.000 -0.005 0.000 0.826 349 A HN 0.969 nan 8.150 nan 0.000 0.447 350 A N -0.823 121.961 122.820 -0.061 0.000 1.908 350 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 350 A C 2.244 179.740 177.584 -0.146 0.000 1.181 350 A CA 2.050 54.039 52.037 -0.080 0.000 0.627 350 A CB -0.962 17.995 19.000 -0.071 0.000 0.818 350 A HN 0.484 nan 8.150 nan 0.000 0.445 351 V N -0.415 119.371 119.914 -0.213 0.000 2.453 351 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 351 V C 3.009 178.778 176.094 -0.542 0.000 1.048 351 V CA 1.671 63.711 62.300 -0.434 0.000 1.049 351 V CB -1.196 30.341 31.823 -0.476 0.000 0.672 351 V HN 0.622 nan 8.190 nan 0.000 0.457 352 A N 0.113 122.778 122.820 -0.259 0.000 1.877 352 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 352 A C 2.396 179.990 177.584 0.017 0.000 1.186 352 A CA 2.189 54.182 52.037 -0.073 0.000 0.620 352 A CB -0.738 18.283 19.000 0.035 0.000 0.822 352 A HN 0.325 nan 8.150 nan 0.000 0.443 353 V N 0.071 119.982 119.914 -0.005 0.000 2.343 353 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 353 V C 2.410 178.476 176.094 -0.048 0.000 1.051 353 V CA 2.241 64.535 62.300 -0.011 0.000 1.036 353 V CB -0.922 30.890 31.823 -0.017 0.000 0.654 353 V HN 0.620 nan 8.190 nan 0.000 0.451 354 E N -0.371 119.785 120.200 -0.074 0.000 2.049 354 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 354 E C 2.204 178.861 176.600 0.094 0.000 1.007 354 E CA 1.716 58.093 56.400 -0.039 0.000 0.809 354 E CB -0.236 29.402 29.700 -0.104 0.000 0.749 354 E HN 0.497 nan 8.360 nan 0.000 0.450 355 F N 0.715 120.648 119.950 -0.027 0.000 2.043 355 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 355 F C 2.520 178.320 175.800 0.001 0.000 1.121 355 F CA 1.188 59.166 58.000 -0.037 0.000 1.199 355 F CB -1.385 37.572 39.000 -0.073 0.000 0.968 355 F HN 0.019 nan 8.300 nan 0.000 0.478 356 A N -0.481 122.464 122.820 0.209 0.000 1.902 356 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 356 A C 2.417 180.022 177.584 0.035 0.000 1.181 356 A CA 1.874 53.986 52.037 0.125 0.000 0.623 356 A CB -0.780 18.242 19.000 0.037 0.000 0.818 356 A HN 0.320 nan 8.150 nan 0.000 0.443 357 R N -1.213 119.260 120.500 -0.046 0.000 2.062 357 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 357 R C 2.094 178.397 176.300 0.005 0.000 1.136 357 R CA 1.523 57.583 56.100 -0.066 0.000 0.948 357 R CB -0.406 29.840 30.300 -0.090 0.000 0.845 357 R HN 0.433 nan 8.270 nan 0.000 0.430 358 L N 0.081 121.334 121.223 0.051 0.000 2.083 358 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 358 L C 1.931 178.852 176.870 0.085 0.000 1.083 358 L CA 1.691 56.565 54.840 0.058 0.000 0.752 358 L CB -0.767 41.343 42.059 0.085 0.000 0.899 358 L HN 0.229 nan 8.230 nan 0.000 0.433 359 Y N 0.130 120.418 120.300 -0.021 0.000 2.163 359 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 359 Y C 2.393 178.275 175.900 -0.030 0.000 1.136 359 Y CA 1.531 59.602 58.100 -0.049 0.000 1.147 359 Y CB -0.690 37.724 38.460 -0.077 0.000 0.987 359 Y HN 0.220 nan 8.280 nan 0.000 0.509 360 A N -0.676 122.108 122.820 -0.059 0.000 1.902 360 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 360 A C 2.382 179.905 177.584 -0.102 0.000 1.181 360 A CA 1.968 53.927 52.037 -0.129 0.000 0.623 360 A CB -1.322 17.656 19.000 -0.036 0.000 0.818 360 A HN 0.328 nan 8.150 nan 0.000 0.443 361 V N 0.013 119.896 119.914 -0.053 0.000 2.295 361 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 361 V C 2.548 178.633 176.094 -0.014 0.000 1.049 361 V CA 2.411 64.694 62.300 -0.027 0.000 1.024 361 V CB -0.691 31.115 31.823 -0.029 0.000 0.648 361 V HN 0.809 nan 8.190 nan 0.000 0.447 362 E N -0.325 119.845 120.200 -0.050 0.000 2.077 362 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 362 E C 2.176 178.774 176.600 -0.003 0.000 0.989 362 E CA 1.247 57.636 56.400 -0.017 0.000 0.800 362 E CB -0.078 29.605 29.700 -0.028 0.000 0.746 362 E HN 0.356 nan 8.360 nan 0.000 0.452 363 L N 1.452 122.576 121.223 -0.166 0.000 2.012 363 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 363 L C 2.379 179.247 176.870 -0.002 0.000 1.073 363 L CA 2.047 56.789 54.840 -0.162 0.000 0.748 363 L CB -0.886 40.977 42.059 -0.327 0.000 0.891 363 L HN 0.262 nan 8.230 nan 0.000 0.431 364 E N -1.901 118.302 120.200 0.004 0.000 2.152 364 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 364 E C 2.180 178.829 176.600 0.083 0.000 0.983 364 E CA 0.725 57.150 56.400 0.041 0.000 0.818 364 E CB 0.021 29.734 29.700 0.022 0.000 0.758 364 E HN 0.571 nan 8.360 nan 0.000 0.467 365 H N -0.639 118.437 119.070 0.010 0.000 2.319 365 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 365 H C 1.812 177.160 175.328 0.034 0.000 1.092 365 H CA 2.364 58.421 56.048 0.015 0.000 1.302 365 H CB -0.430 29.341 29.762 0.016 0.000 1.373 365 H HN 0.296 nan 8.280 nan 0.000 0.497 366 Y N 0.986 121.283 120.300 -0.006 0.000 2.181 366 Y HA -0.210 4.340 4.550 -0.001 0.000 0.288 366 Y C 2.722 178.577 175.900 -0.075 0.000 1.146 366 Y CA 2.059 60.124 58.100 -0.058 0.000 1.164 366 Y CB -0.199 38.250 38.460 -0.018 0.000 0.982 366 Y HN 0.437 nan 8.280 nan 0.000 0.515 367 E N 0.241 120.531 120.200 0.149 0.000 2.058 367 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 367 E C 2.044 178.614 176.600 -0.050 0.000 0.997 367 E CA 1.696 58.140 56.400 0.073 0.000 0.801 367 E CB -0.085 29.665 29.700 0.083 0.000 0.746 367 E HN 0.486 nan 8.360 nan 0.000 0.450 368 K N 0.094 120.447 120.400 -0.078 0.000 2.097 368 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 368 K C 2.305 178.801 176.600 -0.173 0.000 1.050 368 K CA 1.011 57.235 56.287 -0.105 0.000 0.938 368 K CB -0.060 32.388 32.500 -0.087 0.000 0.718 368 K HN 0.223 nan 8.250 nan 0.000 0.442 369 L N 0.791 121.845 121.223 -0.282 0.000 2.072 369 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 369 L C 1.837 178.534 176.870 -0.288 0.000 1.079 369 L CA 1.061 55.713 54.840 -0.314 0.000 0.752 369 L CB -0.042 41.760 42.059 -0.428 0.000 0.906 369 L HN 0.144 nan 8.230 nan 0.000 0.436 370 E N -0.871 119.107 120.200 -0.368 0.000 2.489 370 E HA 0.128 4.477 4.350 -0.001 0.000 0.204 370 E C 1.485 177.987 176.600 -0.162 0.000 1.006 370 E CA 0.748 56.947 56.400 -0.335 0.000 0.936 370 E CB 0.915 30.238 29.700 -0.629 0.000 1.002 370 E HN 0.413 nan 8.360 nan 0.000 0.488 371 G N 1.073 109.803 108.800 -0.117 0.000 2.205 371 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.261 371 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.261 371 G C 0.231 175.134 174.900 0.005 0.000 0.980 371 G CA 0.557 45.629 45.100 -0.046 0.000 0.632 371 G HN 0.289 nan 8.290 nan 0.000 0.533 372 V N 0.777 120.711 119.914 0.033 0.000 3.049 372 V HA 0.790 4.909 4.120 -0.001 0.000 0.309 372 V C -2.427 173.779 176.094 0.188 0.000 1.148 372 V CA -1.835 60.528 62.300 0.104 0.000 0.990 372 V CB 2.475 34.368 31.823 0.117 0.000 1.039 372 V HN 0.037 nan 8.190 nan 0.000 0.430 373 P HA 0.275 nan 4.420 nan 0.000 0.274 373 P C -0.750 176.610 177.300 0.099 0.000 1.231 373 P CA -0.416 62.770 63.100 0.144 0.000 0.790 373 P CB 0.356 32.103 31.700 0.078 0.000 0.951 374 L N 1.853 123.032 121.223 -0.074 0.000 2.529 374 L HA 0.047 4.387 4.340 -0.001 0.000 0.287 374 L C 1.262 178.040 176.870 -0.153 0.000 1.241 374 L CA 0.776 55.439 54.840 -0.295 0.000 0.857 374 L CB -0.867 40.924 42.059 -0.447 0.000 1.113 374 L HN 0.547 nan 8.230 nan 0.000 0.504 375 T N -0.027 114.449 114.554 -0.130 0.000 2.802 375 T HA 0.006 4.356 4.350 -0.001 0.000 0.305 375 T C 1.192 175.836 174.700 -0.093 0.000 1.053 375 T CA -0.088 61.955 62.100 -0.094 0.000 1.058 375 T CB 0.128 68.983 68.868 -0.021 0.000 0.988 375 T HN 0.396 nan 8.240 nan 0.000 0.539 376 F N 1.595 121.438 119.950 -0.178 0.000 2.134 376 F HA 0.057 4.584 4.527 -0.001 0.000 0.299 376 F C 2.626 178.336 175.800 -0.150 0.000 1.097 376 F CA 1.571 59.485 58.000 -0.143 0.000 1.264 376 F CB -1.052 37.868 39.000 -0.134 0.000 1.001 376 F HN 0.780 nan 8.300 nan 0.000 0.479 377 A N 0.244 122.996 122.820 -0.113 0.000 1.917 377 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 377 A C 2.528 179.913 177.584 -0.332 0.000 1.182 377 A CA 1.924 53.815 52.037 -0.242 0.000 0.633 377 A CB -1.821 17.107 19.000 -0.121 0.000 0.819 377 A HN 0.497 nan 8.150 nan 0.000 0.448 378 G N -0.457 108.189 108.800 -0.258 0.000 2.418 378 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 378 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 378 G C 1.659 176.382 174.900 -0.295 0.000 1.158 378 G CA 1.097 46.035 45.100 -0.270 0.000 0.771 378 G HN 0.604 nan 8.290 nan 0.000 0.545 379 K N -0.039 120.161 120.400 -0.333 0.000 2.057 379 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 379 K C 2.412 178.863 176.600 -0.249 0.000 1.049 379 K CA 0.966 57.093 56.287 -0.267 0.000 0.931 379 K CB -0.247 32.062 32.500 -0.318 0.000 0.714 379 K HN 0.334 nan 8.250 nan 0.000 0.440 380 I N 1.408 121.687 120.570 -0.486 0.000 2.179 380 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 380 I C 2.286 178.191 176.117 -0.354 0.000 1.088 380 I CA 1.060 62.100 61.300 -0.433 0.000 1.357 380 I CB -0.381 37.186 38.000 -0.721 0.000 1.051 380 I HN 0.204 nan 8.210 nan 0.000 0.409 381 N N 0.986 119.444 118.700 -0.403 0.000 2.069 381 N HA -0.178 4.561 4.740 -0.001 0.000 0.191 381 N C 1.953 177.376 175.510 -0.145 0.000 1.031 381 N CA 1.421 54.304 53.050 -0.278 0.000 0.852 381 N CB -0.043 38.316 38.487 -0.213 0.000 1.018 381 N HN 0.099 nan 8.380 nan 0.000 0.423 382 R N 0.035 120.464 120.500 -0.118 0.000 2.081 382 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 382 R C 1.971 178.218 176.300 -0.087 0.000 1.131 382 R CA 0.567 56.640 56.100 -0.045 0.000 0.960 382 R CB -1.137 29.171 30.300 0.014 0.000 0.856 382 R HN 0.298 nan 8.270 nan 0.000 0.436 383 L N 0.959 122.063 121.223 -0.199 0.000 2.046 383 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 383 L C 2.246 178.776 176.870 -0.566 0.000 1.077 383 L CA 1.974 56.421 54.840 -0.656 0.000 0.747 383 L CB -0.906 40.487 42.059 -1.110 0.000 0.896 383 L HN 0.141 nan 8.230 nan 0.000 0.432 384 A N -0.335 122.344 122.820 -0.235 0.000 1.883 384 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 384 A C 2.295 179.859 177.584 -0.034 0.000 1.186 384 A CA 2.196 54.254 52.037 0.035 0.000 0.624 384 A CB -0.898 18.282 19.000 0.300 0.000 0.822 384 A HN 0.493 nan 8.150 nan 0.000 0.444 385 I N -0.950 119.591 120.570 -0.049 0.000 2.226 385 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 385 I C 2.718 178.793 176.117 -0.070 0.000 1.100 385 I CA 1.825 63.107 61.300 -0.029 0.000 1.374 385 I CB -0.215 37.775 38.000 -0.016 0.000 1.057 385 I HN 0.487 nan 8.210 nan 0.000 0.413 386 M N 0.293 119.801 119.600 -0.154 0.000 2.108 386 M HA -0.212 4.268 4.480 -0.001 0.000 0.261 386 M C 2.302 178.459 176.300 -0.238 0.000 1.066 386 M CA 1.852 57.040 55.300 -0.187 0.000 1.107 386 M CB -0.007 32.419 32.600 -0.291 0.000 1.356 386 M HN 0.044 nan 8.290 nan 0.000 0.406 387 V N 0.441 120.109 119.914 -0.411 0.000 2.295 387 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 387 V C 2.428 178.519 176.094 -0.006 0.000 1.049 387 V CA 2.341 64.474 62.300 -0.279 0.000 1.024 387 V CB -0.949 30.700 31.823 -0.291 0.000 0.648 387 V HN 0.566 nan 8.190 nan 0.000 0.447 388 R N 0.643 121.140 120.500 -0.004 0.000 2.105 388 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 388 R C 2.285 178.615 176.300 0.049 0.000 1.135 388 R CA 1.799 57.923 56.100 0.040 0.000 0.967 388 R CB -0.882 29.444 30.300 0.043 0.000 0.861 388 R HN 0.505 nan 8.270 nan 0.000 0.442 389 G N -0.087 108.739 108.800 0.043 0.000 2.485 389 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.221 389 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.221 389 G C 1.222 176.172 174.900 0.084 0.000 1.115 389 G CA 1.046 46.181 45.100 0.058 0.000 0.751 389 G HN 0.436 nan 8.290 nan 0.000 0.567 390 N N -0.505 118.272 118.700 0.128 0.000 2.336 390 N HA 0.090 4.830 4.740 -0.001 0.000 0.189 390 N C 1.806 177.371 175.510 0.092 0.000 1.113 390 N CA -0.176 52.955 53.050 0.135 0.000 0.858 390 N CB -0.031 38.606 38.487 0.251 0.000 0.970 390 N HN 0.164 nan 8.380 nan 0.000 0.471 391 L N 0.728 121.998 121.223 0.077 0.000 1.990 391 L HA -0.079 4.261 4.340 -0.001 0.000 0.213 391 L C 2.052 178.947 176.870 0.041 0.000 1.072 391 L CA 2.130 57.005 54.840 0.059 0.000 0.755 391 L CB -1.216 40.872 42.059 0.049 0.000 0.889 391 L HN 0.191 nan 8.230 nan 0.000 0.432 392 A N -0.397 122.443 122.820 0.034 0.000 1.873 392 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 392 A C 2.473 180.068 177.584 0.019 0.000 1.193 392 A CA 2.578 54.629 52.037 0.023 0.000 0.629 392 A CB -1.431 17.581 19.000 0.020 0.000 0.826 392 A HN 0.648 nan 8.150 nan 0.000 0.447 393 A N -0.458 122.374 122.820 0.019 0.000 1.933 393 A HA 0.142 4.462 4.320 -0.001 0.000 0.218 393 A C 2.488 180.076 177.584 0.007 0.000 1.175 393 A CA 2.203 54.245 52.037 0.007 0.000 0.628 393 A CB -0.981 18.018 19.000 -0.002 0.000 0.814 393 A HN 1.161 nan 8.150 nan 0.000 0.444 394 A N -0.796 122.036 122.820 0.021 0.000 1.930 394 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 394 A C 2.164 179.759 177.584 0.019 0.000 1.175 394 A CA 1.674 53.725 52.037 0.024 0.000 0.627 394 A CB -0.487 18.542 19.000 0.048 0.000 0.815 394 A HN 0.517 nan 8.150 nan 0.000 0.443 395 M N -0.459 119.152 119.600 0.019 0.000 2.460 395 M HA -0.091 4.389 4.480 -0.001 0.000 0.263 395 M C 1.352 177.658 176.300 0.009 0.000 1.071 395 M CA 0.781 56.090 55.300 0.015 0.000 1.096 395 M CB 0.035 32.644 32.600 0.015 0.000 1.408 395 M HN 0.368 nan 8.290 nan 0.000 0.463 396 Q N -0.654 119.150 119.800 0.006 0.000 2.280 396 Q HA 0.195 4.534 4.340 -0.001 0.000 0.201 396 Q C 1.216 177.216 176.000 -0.001 0.000 0.890 396 Q CA 0.765 56.569 55.803 0.002 0.000 0.947 396 Q CB 0.905 29.643 28.738 -0.000 0.000 1.081 396 Q HN 0.686 nan 8.270 nan 0.000 0.502 397 G N 0.928 109.729 108.800 0.001 0.000 2.179 397 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 397 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 397 G C 0.295 175.190 174.900 -0.009 0.000 0.990 397 G CA -0.327 44.772 45.100 -0.002 0.000 0.646 397 G HN 0.329 nan 8.290 nan 0.000 0.517 398 L N 1.325 122.540 121.223 -0.015 0.000 2.648 398 L HA 0.512 4.851 4.340 -0.001 0.000 0.238 398 L C 0.460 177.309 176.870 -0.035 0.000 1.316 398 L CA -0.475 54.345 54.840 -0.034 0.000 1.241 398 L CB 0.178 42.209 42.059 -0.046 0.000 1.499 398 L HN 0.257 nan 8.230 nan 0.000 0.411 399 L N 1.748 122.962 121.223 -0.015 0.000 2.289 399 L HA 0.804 5.143 4.340 -0.001 0.000 0.285 399 L C -0.167 176.709 176.870 0.010 0.000 1.049 399 L CA 0.059 54.906 54.840 0.012 0.000 0.804 399 L CB 1.351 43.426 42.059 0.028 0.000 1.195 399 L HN 0.273 nan 8.230 nan 0.000 0.428 400 A N 6.066 128.913 122.820 0.045 0.000 2.455 400 A HA 0.764 5.084 4.320 -0.001 0.000 0.300 400 A C -1.637 176.083 177.584 0.226 0.000 1.040 400 A CA -0.535 51.551 52.037 0.081 0.000 0.697 400 A CB 1.174 20.143 19.000 -0.052 0.000 1.265 400 A HN 0.686 nan 8.150 nan 0.000 0.407 401 L N 3.134 124.463 121.223 0.176 0.000 2.356 401 L HA 0.519 4.859 4.340 -0.001 0.000 0.277 401 L C -2.524 174.433 176.870 0.145 0.000 0.996 401 L CA -2.043 52.897 54.840 0.167 0.000 0.822 401 L CB 2.649 44.789 42.059 0.136 0.000 1.256 401 L HN 0.452 nan 8.230 nan 0.000 0.413 402 P HA 0.368 nan 4.420 nan 0.000 0.284 402 P C -1.211 176.181 177.300 0.153 0.000 1.258 402 P CA -0.619 62.490 63.100 0.014 0.000 0.824 402 P CB 1.509 33.014 31.700 -0.325 0.000 1.038 403 L N 2.580 123.894 121.223 0.152 0.000 2.362 403 L HA 0.591 4.931 4.340 -0.001 0.000 0.275 403 L C -1.384 175.610 176.870 0.207 0.000 0.998 403 L CA -0.841 54.132 54.840 0.220 0.000 0.820 403 L CB 1.455 43.610 42.059 0.160 0.000 1.270 403 L HN 0.163 nan 8.230 nan 0.000 0.415 404 L N 5.061 126.463 121.223 0.298 0.000 2.313 404 L HA 0.915 5.255 4.340 -0.001 0.000 0.283 404 L C -0.713 176.323 176.870 0.277 0.000 1.013 404 L CA -0.094 54.911 54.840 0.275 0.000 0.816 404 L CB 1.417 43.683 42.059 0.344 0.000 1.236 404 L HN 0.759 nan 8.230 nan 0.000 0.419 405 A N 3.317 126.292 122.820 0.257 0.000 2.355 405 A HA 0.970 5.289 4.320 -0.001 0.000 0.317 405 A C -0.276 177.478 177.584 0.283 0.000 1.094 405 A CA 0.125 52.305 52.037 0.240 0.000 0.764 405 A CB 1.368 20.480 19.000 0.187 0.000 1.230 405 A HN 0.988 nan 8.150 nan 0.000 0.448 406 G N -0.616 108.322 108.800 0.229 0.000 2.660 406 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 -2.125 172.793 174.900 0.031 0.000 1.432 406 G CA -0.415 44.817 45.100 0.221 0.000 0.807 406 G HN 0.926 nan 8.290 nan 0.000 0.485 407 Y N 1.015 121.297 120.300 -0.030 0.000 2.326 407 Y HA 0.510 5.060 4.550 -0.001 0.000 0.331 407 Y C -0.833 174.927 175.900 -0.233 0.000 0.962 407 Y CA -0.915 57.121 58.100 -0.106 0.000 1.167 407 Y CB 2.048 40.562 38.460 0.090 0.000 1.148 407 Y HN 0.454 nan 8.280 nan 0.000 0.463 408 D N 6.776 126.769 120.400 -0.679 0.000 2.393 408 D HA 0.075 4.715 4.640 -0.001 0.000 0.232 408 D C 1.293 177.309 176.300 -0.473 0.000 1.192 408 D CA -0.104 53.577 54.000 -0.532 0.000 0.882 408 D CB 0.430 40.918 40.800 -0.520 0.000 1.038 408 D HN 0.720 nan 8.370 nan 0.000 0.499 409 I N 1.243 121.612 120.570 -0.334 0.000 2.614 409 I HA -0.151 4.019 4.170 -0.001 0.000 0.258 409 I C 0.655 176.812 176.117 0.065 0.000 1.189 409 I CA 0.864 62.070 61.300 -0.156 0.000 1.462 409 I CB -0.262 37.585 38.000 -0.256 0.000 1.092 409 I HN 0.223 nan 8.210 nan 0.000 0.442 410 H N 1.789 120.770 119.070 -0.149 0.000 2.539 410 H HA 0.482 5.038 4.556 -0.000 0.000 0.269 410 H C 1.170 176.431 175.328 -0.111 0.000 0.980 410 H CA -0.459 55.530 56.048 -0.098 0.000 1.152 410 H CB -0.383 29.342 29.762 -0.062 0.000 1.407 410 H HN 0.431 nan 8.280 nan 0.000 0.564 411 A N 0.255 123.038 122.820 -0.061 0.000 2.445 411 A HA 0.196 4.516 4.320 -0.001 0.000 0.242 411 A C 1.431 178.969 177.584 -0.077 0.000 1.075 411 A CA 0.253 52.224 52.037 -0.110 0.000 0.777 411 A CB 0.437 19.298 19.000 -0.233 0.000 1.013 411 A HN 0.349 nan 8.150 nan 0.000 0.493 412 S N 0.279 115.942 115.700 -0.062 0.000 2.345 412 S HA -0.100 4.369 4.470 -0.001 0.000 0.220 412 S C 0.750 175.323 174.600 -0.046 0.000 1.031 412 S CA 1.583 59.756 58.200 -0.044 0.000 0.996 412 S CB -0.197 62.983 63.200 -0.034 0.000 0.882 412 S HN 0.886 nan 8.310 nan 0.000 0.445 413 D N 1.419 121.783 120.400 -0.060 0.000 2.443 413 D HA 0.315 4.955 4.640 -0.001 0.000 0.221 413 D C -2.171 174.086 176.300 -0.072 0.000 1.097 413 D CA -2.603 51.367 54.000 -0.050 0.000 0.865 413 D CB 1.359 42.135 40.800 -0.041 0.000 1.034 413 D HN -0.081 nan 8.370 nan 0.000 0.511 414 P HA -0.138 nan 4.420 nan 0.000 0.221 414 P C 1.273 178.586 177.300 0.022 0.000 1.145 414 P CA 0.757 63.858 63.100 0.003 0.000 0.795 414 P CB 0.346 32.100 31.700 0.090 0.000 0.775 415 Q N -0.365 119.436 119.800 0.003 0.000 2.124 415 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 415 Q C 1.478 177.455 176.000 -0.038 0.000 0.977 415 Q CA 1.782 57.587 55.803 0.003 0.000 0.850 415 Q CB -0.604 28.137 28.738 0.005 0.000 0.901 415 Q HN 0.360 nan 8.270 nan 0.000 0.429 416 S N -1.767 113.889 115.700 -0.074 0.000 2.651 416 S HA 0.505 4.975 4.470 -0.001 0.000 0.246 416 S C 1.031 175.517 174.600 -0.190 0.000 1.039 416 S CA 0.127 58.267 58.200 -0.100 0.000 1.013 416 S CB 0.821 63.982 63.200 -0.065 0.000 0.861 416 S HN 0.218 nan 8.310 nan 0.000 0.485 417 A N 1.153 123.791 122.820 -0.304 0.000 2.208 417 A HA 0.540 4.860 4.320 -0.001 0.000 0.209 417 A C 1.342 178.565 177.584 -0.601 0.000 1.161 417 A CA 0.236 51.935 52.037 -0.563 0.000 0.782 417 A CB -0.826 17.594 19.000 -0.967 0.000 0.816 417 A HN 0.694 nan 8.150 nan 0.000 0.477 418 G N 0.111 108.711 108.800 -0.334 0.000 2.432 418 G HA2 0.434 4.394 3.960 -0.001 0.000 0.239 418 G HA3 0.434 4.394 3.960 -0.001 0.000 0.239 418 G C -0.121 174.645 174.900 -0.223 0.000 1.291 418 G CA -0.336 44.646 45.100 -0.196 0.000 0.863 418 G HN 0.260 nan 8.290 nan 0.000 0.560 419 R N 1.048 121.422 120.500 -0.211 0.000 2.621 419 R HA 0.460 4.800 4.340 -0.001 0.000 0.284 419 R C -0.992 175.316 176.300 0.014 0.000 0.998 419 R CA -0.711 55.271 56.100 -0.197 0.000 0.895 419 R CB 2.183 32.109 30.300 -0.624 0.000 1.195 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.204 122.811 120.570 0.062 0.000 2.466 420 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 420 I C -0.591 175.593 176.117 0.112 0.000 1.026 420 I CA -1.055 60.311 61.300 0.111 0.000 1.078 420 I CB 2.424 40.465 38.000 0.069 0.000 1.249 420 I HN 0.090 nan 8.210 nan 0.000 0.429 421 V N 4.510 124.510 119.914 0.143 0.000 2.531 421 V HA 0.470 4.590 4.120 -0.001 0.000 0.301 421 V C -0.015 176.046 176.094 -0.055 0.000 1.034 421 V CA -0.588 61.722 62.300 0.017 0.000 0.865 421 V CB 1.909 33.729 31.823 -0.006 0.000 0.995 421 V HN 0.852 nan 8.190 nan 0.000 0.424 422 S N 3.700 119.287 115.700 -0.189 0.000 2.651 422 S HA 0.894 5.364 4.470 -0.001 0.000 0.291 422 S C -1.011 173.344 174.600 -0.409 0.000 1.141 422 S CA -0.583 57.552 58.200 -0.109 0.000 1.027 422 S CB 1.587 64.773 63.200 -0.023 0.000 1.043 422 S HN 0.370 nan 8.310 nan 0.000 0.530 423 F N 0.433 120.412 119.950 0.048 0.000 2.578 423 F HA 0.469 4.996 4.527 -0.001 0.000 0.311 423 F C -0.170 175.646 175.800 0.027 0.000 1.094 423 F CA -0.860 57.167 58.000 0.045 0.000 0.923 423 F CB 1.889 40.890 39.000 0.001 0.000 1.230 423 F HN 0.761 nan 8.300 nan 0.000 0.450 424 D N 0.858 121.367 120.400 0.182 0.000 2.440 424 D HA 0.527 5.166 4.640 -0.001 0.000 0.258 424 D C 0.648 177.021 176.300 0.121 0.000 1.092 424 D CA -0.689 53.379 54.000 0.112 0.000 1.016 424 D CB 1.187 42.014 40.800 0.046 0.000 1.141 424 D HN 0.528 nan 8.370 nan 0.000 0.552 425 A N -0.255 122.617 122.820 0.088 0.000 2.121 425 A HA 0.216 4.535 4.320 -0.001 0.000 0.218 425 A C 1.836 179.466 177.584 0.077 0.000 1.154 425 A CA 1.365 53.455 52.037 0.087 0.000 0.679 425 A CB -0.949 18.093 19.000 0.069 0.000 0.795 425 A HN 0.663 nan 8.150 nan 0.000 0.458 426 A N -1.968 120.891 122.820 0.065 0.000 2.345 426 A HA 0.457 4.777 4.320 -0.001 0.000 0.225 426 A C 1.590 179.217 177.584 0.071 0.000 1.243 426 A CA 0.991 53.061 52.037 0.055 0.000 0.875 426 A CB -0.655 18.364 19.000 0.033 0.000 0.929 426 A HN 1.735 nan 8.150 nan 0.000 0.502 427 G N -1.474 107.390 108.800 0.106 0.000 2.157 427 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.239 427 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.239 427 G C 0.702 175.741 174.900 0.231 0.000 0.982 427 G CA 0.111 45.307 45.100 0.161 0.000 0.650 427 G HN 1.395 nan 8.290 nan 0.000 0.527 428 G N 0.355 109.229 108.800 0.124 0.000 2.441 428 G HA2 0.473 4.432 3.960 -0.001 0.000 0.243 428 G HA3 0.473 4.432 3.960 -0.001 0.000 0.243 428 G C 0.476 175.407 174.900 0.051 0.000 1.281 428 G CA 0.320 45.420 45.100 0.000 0.000 0.854 428 G HN 1.074 nan 8.290 nan 0.000 0.560 429 W N 1.226 122.432 121.300 -0.157 0.000 2.950 429 W HA 0.640 5.299 4.660 -0.001 0.000 0.340 429 W C -1.335 174.990 176.519 -0.324 0.000 1.139 429 W CA -1.583 55.503 57.345 -0.432 0.000 1.188 429 W CB 1.470 30.609 29.460 -0.535 0.000 1.426 429 W HN 0.485 nan 8.180 nan 0.000 0.531 430 N N 1.597 120.218 118.700 -0.131 0.000 2.430 430 N HA 0.398 5.138 4.740 -0.001 0.000 0.290 430 N C -1.522 174.001 175.510 0.023 0.000 1.063 430 N CA -0.517 52.481 53.050 -0.087 0.000 0.883 430 N CB 1.782 40.179 38.487 -0.151 0.000 1.465 430 N HN 0.448 nan 8.380 nan 0.000 0.493 431 I N 1.967 122.625 120.570 0.146 0.000 2.421 431 I HA 0.091 4.261 4.170 -0.001 0.000 0.291 431 I C 0.554 176.684 176.117 0.022 0.000 1.089 431 I CA -0.285 61.083 61.300 0.113 0.000 1.354 431 I CB 0.417 38.523 38.000 0.176 0.000 1.413 431 I HN 0.551 nan 8.210 nan 0.000 0.513 432 E N 6.108 126.302 120.200 -0.009 0.000 2.376 432 E HA -0.014 4.335 4.350 -0.001 0.000 0.266 432 E C 0.214 176.775 176.600 -0.065 0.000 1.009 432 E CA 0.631 56.995 56.400 -0.060 0.000 0.902 432 E CB 0.600 30.253 29.700 -0.078 0.000 0.972 432 E HN 0.523 nan 8.360 nan 0.000 0.439 433 E N 3.163 123.309 120.200 -0.089 0.000 2.526 433 E HA 0.066 4.415 4.350 -0.001 0.000 0.208 433 E C 0.212 176.752 176.600 -0.100 0.000 0.997 433 E CA 0.049 56.405 56.400 -0.074 0.000 0.961 433 E CB 0.496 30.163 29.700 -0.054 0.000 1.030 433 E HN 0.566 nan 8.360 nan 0.000 0.483 434 E N -0.086 120.002 120.200 -0.187 0.000 2.481 434 E HA 0.106 4.455 4.350 -0.001 0.000 0.198 434 E C 0.954 177.330 176.600 -0.372 0.000 1.027 434 E CA 0.319 56.565 56.400 -0.257 0.000 0.900 434 E CB 0.979 30.466 29.700 -0.355 0.000 0.993 434 E HN 0.334 nan 8.360 nan 0.000 0.482 435 G N 1.252 109.876 108.800 -0.293 0.000 2.254 435 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.225 435 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.225 435 G C -0.114 174.607 174.900 -0.298 0.000 1.003 435 G CA 0.318 45.263 45.100 -0.259 0.000 0.622 435 G HN 0.309 nan 8.290 nan 0.000 0.507 436 Y N -1.569 118.531 120.300 -0.333 0.000 2.670 436 Y HA 0.874 5.424 4.550 -0.001 0.000 0.334 436 Y C -0.706 175.128 175.900 -0.111 0.000 1.185 436 Y CA -1.106 56.864 58.100 -0.216 0.000 1.053 436 Y CB 1.007 39.287 38.460 -0.300 0.000 1.298 436 Y HN 0.491 nan 8.280 nan 0.000 0.459 437 Q N 1.358 121.266 119.800 0.180 0.000 2.687 437 Q HA 0.877 5.217 4.340 -0.001 0.000 0.295 437 Q C -2.109 173.980 176.000 0.147 0.000 0.920 437 Q CA -0.120 55.752 55.803 0.115 0.000 0.766 437 Q CB 2.487 31.244 28.738 0.032 0.000 1.467 437 Q HN 1.463 nan 8.270 nan 0.000 0.415 438 A N 0.566 123.453 122.820 0.112 0.000 2.589 438 A HA 0.812 5.132 4.320 -0.001 0.000 0.296 438 A C -1.768 175.862 177.584 0.078 0.000 1.062 438 A CA -0.161 51.935 52.037 0.099 0.000 0.686 438 A CB 1.715 20.774 19.000 0.099 0.000 1.282 438 A HN 0.821 nan 8.150 nan 0.000 0.404 439 V N 0.582 120.543 119.914 0.078 0.000 3.007 439 V HA 0.944 5.063 4.120 -0.001 0.000 0.311 439 V C 0.302 176.435 176.094 0.065 0.000 1.120 439 V CA 1.089 63.431 62.300 0.071 0.000 0.980 439 V CB 1.907 33.783 31.823 0.088 0.000 1.033 439 V HN 2.901 nan 8.190 nan 0.000 0.429 440 G N 3.077 111.910 108.800 0.056 0.000 2.462 440 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.685 440 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.685 440 G C 0.585 175.514 174.900 0.049 0.000 1.295 440 G CA 0.393 45.525 45.100 0.053 0.000 0.941 440 G HN 2.012 nan 8.290 nan 0.000 0.554 441 S N -1.282 114.452 115.700 0.056 0.000 2.440 441 S HA 0.139 4.608 4.470 -0.001 0.000 0.238 441 S C 2.035 176.701 174.600 0.111 0.000 1.010 441 S CA 2.016 60.257 58.200 0.067 0.000 0.972 441 S CB -0.007 63.234 63.200 0.067 0.000 0.774 441 S HN 2.155 nan 8.310 nan 0.000 0.501 442 G N 0.902 109.781 108.800 0.131 0.000 3.277 442 G HA2 0.254 4.213 3.960 -0.001 0.000 0.243 442 G HA3 0.254 4.213 3.960 -0.001 0.000 0.243 442 G C 1.237 176.231 174.900 0.157 0.000 1.107 442 G CA 0.326 45.574 45.100 0.246 0.000 0.771 442 G HN 0.627 nan 8.290 nan 0.000 0.544 443 S N 0.549 116.283 115.700 0.056 0.000 2.382 443 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 443 S C 2.188 176.775 174.600 -0.022 0.000 1.027 443 S CA 0.738 58.958 58.200 0.034 0.000 0.991 443 S CB -0.235 62.983 63.200 0.029 0.000 0.823 443 S HN 0.100 nan 8.310 nan 0.000 0.469 444 L N 0.796 121.924 121.223 -0.158 0.000 1.989 444 L HA 0.052 4.391 4.340 -0.001 0.000 0.211 444 L C 2.393 179.129 176.870 -0.223 0.000 1.071 444 L CA 1.704 56.383 54.840 -0.268 0.000 0.749 444 L CB -1.261 40.499 42.059 -0.497 0.000 0.890 444 L HN 0.267 nan 8.230 nan 0.000 0.431 445 F N -0.641 119.322 119.950 0.022 0.000 2.134 445 F HA -0.199 4.328 4.527 -0.001 0.000 0.299 445 F C 2.463 178.273 175.800 0.017 0.000 1.097 445 F CA 1.067 59.078 58.000 0.017 0.000 1.264 445 F CB -1.455 37.551 39.000 0.010 0.000 1.001 445 F HN 0.082 nan 8.300 nan 0.000 0.479 446 A N 0.057 122.987 122.820 0.183 0.000 1.902 446 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 446 A C 2.259 179.867 177.584 0.039 0.000 1.181 446 A CA 1.586 53.687 52.037 0.106 0.000 0.623 446 A CB -0.613 18.445 19.000 0.097 0.000 0.818 446 A HN 0.327 nan 8.150 nan 0.000 0.443 447 K N -0.216 120.216 120.400 0.053 0.000 2.097 447 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 447 K C 2.271 178.893 176.600 0.037 0.000 1.050 447 K CA 1.356 57.688 56.287 0.075 0.000 0.938 447 K CB -0.145 32.451 32.500 0.160 0.000 0.718 447 K HN 0.408 nan 8.250 nan 0.000 0.442 448 S N 0.446 116.173 115.700 0.045 0.000 2.402 448 S HA -0.115 4.354 4.470 -0.001 0.000 0.229 448 S C 1.975 176.594 174.600 0.032 0.000 1.021 448 S CA 1.162 59.392 58.200 0.050 0.000 0.974 448 S CB -0.078 63.160 63.200 0.064 0.000 0.800 448 S HN 0.300 nan 8.310 nan 0.000 0.484 449 S N 1.342 117.058 115.700 0.026 0.000 2.357 449 S HA 0.020 4.490 4.470 -0.001 0.000 0.221 449 S C 1.926 176.486 174.600 -0.066 0.000 1.031 449 S CA 0.960 59.167 58.200 0.011 0.000 0.982 449 S CB -0.307 62.919 63.200 0.045 0.000 0.853 449 S HN 0.429 nan 8.310 nan 0.000 0.458 450 M N 1.020 120.502 119.600 -0.195 0.000 2.159 450 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 450 M C 2.330 178.386 176.300 -0.406 0.000 1.063 450 M CA 1.458 56.504 55.300 -0.423 0.000 1.110 450 M CB -0.397 31.664 32.600 -0.898 0.000 1.374 450 M HN 0.320 nan 8.290 nan 0.000 0.411 451 K N 0.516 120.757 120.400 -0.265 0.000 2.127 451 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 451 K C 1.811 178.448 176.600 0.062 0.000 1.047 451 K CA 1.364 57.671 56.287 0.033 0.000 0.927 451 K CB 0.138 32.705 32.500 0.111 0.000 0.716 451 K HN 0.163 nan 8.250 nan 0.000 0.450 452 K N 0.043 120.457 120.400 0.024 0.000 2.262 452 K HA 0.035 4.355 4.320 -0.001 0.000 0.200 452 K C 1.938 178.562 176.600 0.040 0.000 1.049 452 K CA 0.626 56.938 56.287 0.041 0.000 0.979 452 K CB 0.259 32.778 32.500 0.032 0.000 0.773 452 K HN 0.248 nan 8.250 nan 0.000 0.474 453 L N -0.616 120.622 121.223 0.025 0.000 2.513 453 L HA 0.048 4.387 4.340 -0.001 0.000 0.222 453 L C 2.047 178.958 176.870 0.068 0.000 1.096 453 L CA 0.105 54.963 54.840 0.030 0.000 0.857 453 L CB -0.238 41.827 42.059 0.010 0.000 1.026 453 L HN 0.000 nan 8.230 nan 0.000 0.469 454 Y N 1.639 121.912 120.300 -0.046 0.000 2.333 454 Y HA -0.262 4.288 4.550 -0.001 0.000 0.290 454 Y C 2.784 178.711 175.900 0.046 0.000 1.144 454 Y CA 1.182 59.284 58.100 0.002 0.000 1.228 454 Y CB -0.197 38.299 38.460 0.059 0.000 0.985 454 Y HN 0.261 nan 8.280 nan 0.000 0.542 455 S N -0.761 114.939 115.700 0.000 0.000 2.469 455 S HA -0.229 4.240 4.470 -0.001 0.000 0.238 455 S C 1.554 176.092 174.600 -0.103 0.000 0.998 455 S CA 1.303 59.463 58.200 -0.067 0.000 0.957 455 S CB -0.496 62.709 63.200 0.008 0.000 0.764 455 S HN 0.679 nan 8.310 nan 0.000 0.514 456 Q N 0.609 120.359 119.800 -0.083 0.000 2.451 456 Q HA 0.216 4.555 4.340 -0.001 0.000 0.206 456 Q C -0.360 175.583 176.000 -0.095 0.000 0.947 456 Q CA 0.086 55.848 55.803 -0.069 0.000 0.937 456 Q CB 0.149 28.864 28.738 -0.039 0.000 1.025 456 Q HN 0.403 nan 8.270 nan 0.000 0.511 457 V N 1.902 121.713 119.914 -0.172 0.000 2.427 457 V HA 0.037 4.157 4.120 -0.001 0.000 0.268 457 V C 1.013 177.033 176.094 -0.123 0.000 1.046 457 V CA 0.783 62.989 62.300 -0.155 0.000 0.970 457 V CB 0.896 32.587 31.823 -0.220 0.000 1.001 457 V HN 0.362 nan 8.190 nan 0.000 0.476 458 T N -0.781 113.743 114.554 -0.050 0.000 3.009 458 T HA 0.262 4.611 4.350 -0.001 0.000 0.267 458 T C 0.020 174.744 174.700 0.040 0.000 0.942 458 T CA 0.255 62.348 62.100 -0.012 0.000 0.883 458 T CB 0.364 69.218 68.868 -0.023 0.000 1.192 458 T HN 0.686 nan 8.240 nan 0.000 0.524 459 D N -0.794 119.615 120.400 0.015 0.000 2.692 459 D HA 0.419 5.058 4.640 -0.001 0.000 0.303 459 D C 1.315 177.408 176.300 -0.344 0.000 1.278 459 D CA -0.198 53.802 54.000 -0.000 0.000 0.852 459 D CB 0.581 41.366 40.800 -0.026 0.000 1.375 459 D HN -0.023 nan 8.370 nan 0.000 0.453 460 G N -0.533 107.860 108.800 -0.679 0.000 2.442 460 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.219 460 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.219 460 G C 0.961 175.534 174.900 -0.545 0.000 1.141 460 G CA 1.078 45.443 45.100 -1.225 0.000 0.763 460 G HN 0.560 nan 8.290 nan 0.000 0.554 461 D N 0.637 120.859 120.400 -0.297 0.000 2.097 461 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 461 D C 2.991 179.203 176.300 -0.146 0.000 0.984 461 D CA 1.585 55.480 54.000 -0.176 0.000 0.826 461 D CB -0.104 40.626 40.800 -0.116 0.000 0.973 461 D HN 0.412 nan 8.370 nan 0.000 0.460 462 S N -0.342 115.278 115.700 -0.134 0.000 2.402 462 S HA -0.037 4.433 4.470 -0.001 0.000 0.229 462 S C 2.234 176.788 174.600 -0.077 0.000 1.021 462 S CA 1.219 59.365 58.200 -0.090 0.000 0.974 462 S CB -0.702 62.455 63.200 -0.072 0.000 0.800 462 S HN 0.233 nan 8.310 nan 0.000 0.484 463 G N 2.084 110.811 108.800 -0.120 0.000 2.418 463 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.217 463 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.217 463 G C 1.361 176.249 174.900 -0.020 0.000 1.158 463 G CA 1.027 46.103 45.100 -0.039 0.000 0.771 463 G HN 0.463 nan 8.290 nan 0.000 0.545 464 L N 0.622 121.790 121.223 -0.091 0.000 2.046 464 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 464 L C 2.745 179.602 176.870 -0.022 0.000 1.077 464 L CA 2.201 57.014 54.840 -0.045 0.000 0.747 464 L CB -0.608 41.405 42.059 -0.077 0.000 0.896 464 L HN 0.260 nan 8.230 nan 0.000 0.432 465 R N -1.074 119.403 120.500 -0.039 0.000 2.083 465 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 465 R C 2.087 178.382 176.300 -0.007 0.000 1.137 465 R CA 2.022 58.104 56.100 -0.030 0.000 0.951 465 R CB -0.390 29.883 30.300 -0.044 0.000 0.851 465 R HN 0.339 nan 8.270 nan 0.000 0.434 466 V N 1.076 120.993 119.914 0.005 0.000 2.407 466 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 466 V C 2.479 178.597 176.094 0.039 0.000 1.055 466 V CA 1.868 64.183 62.300 0.025 0.000 1.049 466 V CB -0.655 31.199 31.823 0.052 0.000 0.662 466 V HN 0.571 nan 8.190 nan 0.000 0.455 467 A N -0.235 122.616 122.820 0.052 0.000 1.877 467 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 467 A C 2.374 179.996 177.584 0.064 0.000 1.186 467 A CA 2.107 54.182 52.037 0.064 0.000 0.620 467 A CB -0.675 18.371 19.000 0.077 0.000 0.822 467 A HN 0.342 nan 8.150 nan 0.000 0.443 468 V N -0.078 119.869 119.914 0.055 0.000 2.427 468 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 468 V C 2.477 178.630 176.094 0.099 0.000 1.051 468 V CA 2.258 64.603 62.300 0.073 0.000 1.048 468 V CB -0.668 31.185 31.823 0.051 0.000 0.666 468 V HN 0.776 nan 8.190 nan 0.000 0.456 469 E N 0.196 120.434 120.200 0.063 0.000 2.106 469 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 469 E C 2.225 178.899 176.600 0.123 0.000 0.984 469 E CA 1.123 57.567 56.400 0.073 0.000 0.806 469 E CB -0.189 29.517 29.700 0.010 0.000 0.750 469 E HN 0.574 nan 8.360 nan 0.000 0.458 470 A N 0.691 123.561 122.820 0.083 0.000 1.898 470 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 470 A C 2.029 179.675 177.584 0.105 0.000 1.181 470 A CA 0.895 52.978 52.037 0.076 0.000 0.620 470 A CB -0.491 18.528 19.000 0.032 0.000 0.819 470 A HN 0.290 nan 8.150 nan 0.000 0.442 471 L N -1.721 119.568 121.223 0.109 0.000 2.083 471 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 471 L C 2.310 179.247 176.870 0.112 0.000 1.083 471 L CA 1.863 56.765 54.840 0.104 0.000 0.752 471 L CB -1.399 40.720 42.059 0.101 0.000 0.899 471 L HN 0.609 nan 8.230 nan 0.000 0.433 472 Y N 0.452 120.770 120.300 0.029 0.000 2.145 472 Y HA -0.267 4.282 4.550 -0.000 0.000 0.286 472 Y C 2.422 178.323 175.900 0.002 0.000 1.145 472 Y CA 1.922 60.032 58.100 0.017 0.000 1.148 472 Y CB -0.061 38.411 38.460 0.020 0.000 0.981 472 Y HN 0.255 nan 8.280 nan 0.000 0.507 473 D N -0.097 120.407 120.400 0.172 0.000 2.144 473 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 473 D C 2.249 178.540 176.300 -0.016 0.000 0.984 473 D CA 1.299 55.346 54.000 0.078 0.000 0.834 473 D CB -0.422 40.451 40.800 0.123 0.000 0.955 473 D HN 0.493 nan 8.370 nan 0.000 0.465 474 A N 1.222 124.069 122.820 0.045 0.000 1.877 474 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 474 A C 2.340 179.883 177.584 -0.068 0.000 1.186 474 A CA 2.305 54.382 52.037 0.067 0.000 0.620 474 A CB -0.681 18.389 19.000 0.116 0.000 0.822 474 A HN 0.244 nan 8.150 nan 0.000 0.443 475 A N -0.500 122.252 122.820 -0.114 0.000 1.969 475 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 475 A C 1.839 179.270 177.584 -0.254 0.000 1.169 475 A CA 2.010 53.943 52.037 -0.173 0.000 0.635 475 A CB -0.605 18.276 19.000 -0.199 0.000 0.810 475 A HN 0.480 nan 8.150 nan 0.000 0.445 476 D N -0.212 119.994 120.400 -0.322 0.000 2.178 476 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 476 D C 0.868 176.980 176.300 -0.314 0.000 0.980 476 D CA 1.415 55.226 54.000 -0.314 0.000 0.842 476 D CB -0.035 40.602 40.800 -0.272 0.000 0.948 476 D HN 0.411 nan 8.370 nan 0.000 0.472 477 D N -0.987 119.140 120.400 -0.455 0.000 2.417 477 D HA 0.049 4.688 4.640 -0.001 0.000 0.207 477 D C -0.358 175.542 176.300 -0.667 0.000 1.075 477 D CA 0.073 53.620 54.000 -0.755 0.000 0.851 477 D CB 0.544 40.430 40.800 -1.524 0.000 0.976 477 D HN 0.186 nan 8.370 nan 0.000 0.505 478 D N -0.080 120.104 120.400 -0.361 0.000 2.505 478 D HA 0.079 4.718 4.640 -0.001 0.000 0.250 478 D C 1.112 177.370 176.300 -0.069 0.000 1.164 478 D CA -0.447 53.494 54.000 -0.099 0.000 0.870 478 D CB 1.486 42.347 40.800 0.103 0.000 1.160 478 D HN -0.194 nan 8.370 nan 0.000 0.549 479 S N 2.457 118.126 115.700 -0.051 0.000 2.474 479 S HA -0.079 4.391 4.470 -0.001 0.000 0.235 479 S C 1.704 176.287 174.600 -0.027 0.000 0.997 479 S CA 0.607 58.778 58.200 -0.048 0.000 0.949 479 S CB -0.069 63.108 63.200 -0.038 0.000 0.766 479 S HN 0.444 nan 8.310 nan 0.000 0.517 480 A N 0.643 123.460 122.820 -0.004 0.000 2.251 480 A HA 0.360 4.679 4.320 -0.001 0.000 0.209 480 A C 0.827 178.414 177.584 0.004 0.000 1.187 480 A CA 0.143 52.183 52.037 0.005 0.000 0.823 480 A CB -0.179 18.834 19.000 0.022 0.000 0.846 480 A HN 0.433 nan 8.150 nan 0.000 0.486 481 T N 0.308 114.859 114.554 -0.005 0.000 2.797 481 T HA 0.536 4.886 4.350 -0.001 0.000 0.279 481 T C 0.276 174.952 174.700 -0.039 0.000 0.991 481 T CA -0.043 62.052 62.100 -0.008 0.000 0.979 481 T CB 1.581 70.456 68.868 0.012 0.000 0.943 481 T HN 0.311 nan 8.240 nan 0.000 0.444 482 G N 1.394 110.173 108.800 -0.036 0.000 2.356 482 G HA2 0.566 4.525 3.960 -0.001 0.000 0.298 482 G HA3 0.566 4.525 3.960 -0.001 0.000 0.298 482 G C 0.369 175.230 174.900 -0.066 0.000 1.145 482 G CA -0.589 44.477 45.100 -0.056 0.000 0.850 482 G HN 0.863 nan 8.290 nan 0.000 0.487 483 G N 1.201 109.939 108.800 -0.102 0.000 2.557 483 G HA2 0.588 4.548 3.960 -0.001 0.000 0.292 483 G HA3 0.588 4.548 3.960 -0.001 0.000 0.292 483 G C -2.441 172.419 174.900 -0.066 0.000 1.237 483 G CA -1.142 43.894 45.100 -0.107 0.000 0.978 483 G HN 0.527 nan 8.290 nan 0.000 0.498 484 P HA 0.106 nan 4.420 nan 0.000 0.264 484 P C -0.832 176.338 177.300 -0.216 0.000 1.193 484 P CA 0.105 63.159 63.100 -0.076 0.000 0.763 484 P CB 0.722 32.533 31.700 0.186 0.000 0.810 485 D N 3.436 123.574 120.400 -0.436 0.000 2.467 485 D HA 0.100 4.739 4.640 -0.001 0.000 0.220 485 D C 0.649 176.716 176.300 -0.388 0.000 1.103 485 D CA -0.339 53.468 54.000 -0.322 0.000 0.886 485 D CB 0.500 41.150 40.800 -0.250 0.000 1.025 485 D HN -0.017 nan 8.370 nan 0.000 0.514 486 L N 3.766 124.874 121.223 -0.191 0.000 2.217 486 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 486 L C 2.361 179.209 176.870 -0.037 0.000 1.107 486 L CA 0.750 55.551 54.840 -0.065 0.000 0.783 486 L CB -0.461 41.622 42.059 0.040 0.000 0.919 486 L HN 0.336 nan 8.230 nan 0.000 0.442 487 V N -0.598 119.284 119.914 -0.054 0.000 2.307 487 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 487 V C 2.526 178.598 176.094 -0.037 0.000 1.045 487 V CA 1.633 63.913 62.300 -0.032 0.000 1.024 487 V CB -0.454 31.349 31.823 -0.033 0.000 0.651 487 V HN 0.395 nan 8.190 nan 0.000 0.449 488 R N -0.206 120.251 120.500 -0.072 0.000 2.210 488 R HA 0.202 4.541 4.340 -0.001 0.000 0.203 488 R C 1.464 177.730 176.300 -0.056 0.000 1.010 488 R CA 0.685 56.748 56.100 -0.061 0.000 1.008 488 R CB 0.022 30.277 30.300 -0.074 0.000 0.923 488 R HN 0.596 nan 8.270 nan 0.000 0.469 489 G N 1.919 110.655 108.800 -0.108 0.000 2.256 489 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.272 489 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.272 489 G C -0.145 174.692 174.900 -0.104 0.000 1.076 489 G CA -0.156 44.928 45.100 -0.026 0.000 0.882 489 G HN 0.212 nan 8.290 nan 0.000 0.497 490 I N -0.457 119.846 120.570 -0.446 0.000 2.406 490 I HA 0.719 4.888 4.170 -0.001 0.000 0.290 490 I C -0.006 175.751 176.117 -0.600 0.000 0.999 490 I CA -1.025 60.099 61.300 -0.293 0.000 1.124 490 I CB 1.287 39.187 38.000 -0.167 0.000 1.289 490 I HN 0.020 nan 8.210 nan 0.000 0.441 491 F N 5.107 125.064 119.950 0.012 0.000 2.611 491 F HA 0.589 5.116 4.527 -0.000 0.000 0.324 491 F C -2.275 173.533 175.800 0.013 0.000 1.061 491 F CA -2.472 55.539 58.000 0.018 0.000 0.954 491 F CB 0.940 39.952 39.000 0.019 0.000 1.301 491 F HN 0.182 nan 8.300 nan 0.000 0.482 492 P HA 0.089 nan 4.420 nan 0.000 0.267 492 P C -0.499 176.864 177.300 0.105 0.000 1.201 492 P CA -0.119 63.053 63.100 0.119 0.000 0.775 492 P CB 0.358 32.127 31.700 0.116 0.000 0.854 493 T N -1.228 113.359 114.554 0.055 0.000 2.943 493 T HA 0.804 5.154 4.350 -0.001 0.000 0.284 493 T C -0.567 174.149 174.700 0.027 0.000 1.015 493 T CA -0.783 61.337 62.100 0.033 0.000 1.042 493 T CB 1.454 70.320 68.868 -0.002 0.000 1.055 493 T HN 0.460 nan 8.240 nan 0.000 0.500 494 A N 1.254 124.088 122.820 0.025 0.000 2.572 494 A HA 0.741 5.061 4.320 -0.001 0.000 0.295 494 A C -1.136 176.468 177.584 0.034 0.000 1.072 494 A CA -0.817 51.239 52.037 0.033 0.000 0.691 494 A CB 1.844 20.865 19.000 0.035 0.000 1.291 494 A HN 0.893 nan 8.150 nan 0.000 0.404 495 V N 2.351 122.296 119.914 0.052 0.000 2.604 495 V HA 0.512 4.631 4.120 -0.001 0.000 0.305 495 V C -0.471 175.675 176.094 0.086 0.000 1.043 495 V CA -0.380 61.957 62.300 0.061 0.000 0.888 495 V CB 1.745 33.611 31.823 0.072 0.000 0.995 495 V HN 0.764 nan 8.190 nan 0.000 0.429 496 I N 5.093 125.711 120.570 0.081 0.000 2.441 496 I HA 0.548 4.718 4.170 -0.001 0.000 0.295 496 I C -0.884 175.301 176.117 0.114 0.000 0.994 496 I CA -0.558 60.818 61.300 0.125 0.000 1.144 496 I CB 1.963 40.023 38.000 0.100 0.000 1.314 496 I HN 0.459 nan 8.210 nan 0.000 0.445 497 I N 5.309 125.973 120.570 0.156 0.000 2.447 497 I HA 0.344 4.513 4.170 -0.001 0.000 0.287 497 I C -1.013 175.139 176.117 0.058 0.000 1.023 497 I CA -0.540 60.821 61.300 0.101 0.000 1.083 497 I CB 1.760 39.854 38.000 0.156 0.000 1.245 497 I HN 0.539 nan 8.210 nan 0.000 0.434 498 D N 4.728 125.063 120.400 -0.108 0.000 2.904 498 D HA 0.465 5.105 4.640 -0.001 0.000 0.290 498 D C 0.906 176.706 176.300 -0.833 0.000 1.180 498 D CA -0.494 53.259 54.000 -0.413 0.000 1.065 498 D CB 0.670 41.386 40.800 -0.141 0.000 1.386 498 D HN 0.345 nan 8.370 nan 0.000 0.599 499 A N -0.649 121.640 122.820 -0.884 0.000 2.024 499 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 499 A C 1.198 178.742 177.584 -0.067 0.000 1.164 499 A CA 1.591 53.296 52.037 -0.553 0.000 0.643 499 A CB -0.755 18.134 19.000 -0.185 0.000 0.806 499 A HN 0.506 nan 8.150 nan 0.000 0.451 500 D N -0.738 119.603 120.400 -0.098 0.000 2.340 500 D HA 0.348 4.988 4.640 -0.001 0.000 0.220 500 D C 1.079 177.289 176.300 -0.149 0.000 1.039 500 D CA 1.246 55.217 54.000 -0.050 0.000 0.866 500 D CB 0.129 40.900 40.800 -0.048 0.000 0.913 500 D HN 0.614 nan 8.370 nan 0.000 0.523 501 G N 0.413 109.058 108.800 -0.260 0.000 2.592 501 G HA2 0.107 4.067 3.960 -0.001 0.000 0.684 501 G HA3 0.107 4.067 3.960 -0.001 0.000 0.684 501 G C -0.607 174.125 174.900 -0.279 0.000 1.291 501 G CA -0.523 44.221 45.100 -0.594 0.000 0.891 501 G HN 0.334 nan 8.290 nan 0.000 0.544 502 A N -0.666 122.003 122.820 -0.252 0.000 2.366 502 A HA 0.843 5.163 4.320 -0.001 0.000 0.272 502 A C 0.686 178.236 177.584 -0.057 0.000 1.135 502 A CA 0.469 52.458 52.037 -0.080 0.000 0.804 502 A CB 0.520 19.506 19.000 -0.023 0.000 1.064 502 A HN 2.394 nan 8.150 nan 0.000 0.499 503 V N 0.213 120.117 119.914 -0.017 0.000 2.876 503 V HA 0.528 4.648 4.120 -0.001 0.000 0.312 503 V C -0.790 175.312 176.094 0.013 0.000 1.085 503 V CA -1.188 61.106 62.300 -0.009 0.000 0.945 503 V CB 1.958 33.771 31.823 -0.017 0.000 1.017 503 V HN 0.732 nan 8.190 nan 0.000 0.428 504 D N 2.423 122.831 120.400 0.014 0.000 2.390 504 D HA 0.309 4.949 4.640 -0.001 0.000 0.249 504 D C 0.054 176.360 176.300 0.010 0.000 1.144 504 D CA 0.256 54.267 54.000 0.019 0.000 0.880 504 D CB 1.972 42.786 40.800 0.022 0.000 1.182 504 D HN 0.546 nan 8.370 nan 0.000 0.451 505 V N 4.917 124.837 119.914 0.010 0.000 2.555 505 V HA 0.123 4.242 4.120 -0.001 0.000 0.286 505 V C -1.839 174.250 176.094 -0.008 0.000 1.044 505 V CA -1.295 61.003 62.300 -0.003 0.000 1.026 505 V CB 0.749 32.570 31.823 -0.004 0.000 0.981 505 V HN 0.412 nan 8.190 nan 0.000 0.480 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.917 178.192 177.300 -0.042 0.000 1.204 506 P CA -0.005 63.080 63.100 -0.024 0.000 0.768 506 P CB 0.587 32.268 31.700 -0.032 0.000 0.842 507 E N 2.685 122.868 120.200 -0.029 0.000 2.114 507 E HA -0.285 4.065 4.350 -0.001 0.000 0.199 507 E C 1.566 178.067 176.600 -0.165 0.000 1.008 507 E CA 2.131 58.501 56.400 -0.050 0.000 0.810 507 E CB -0.176 29.534 29.700 0.017 0.000 0.739 507 E HN 0.519 nan 8.360 nan 0.000 0.456 508 S N 0.289 115.911 115.700 -0.129 0.000 2.387 508 S HA -0.253 4.217 4.470 -0.001 0.000 0.230 508 S C 2.103 176.589 174.600 -0.191 0.000 1.035 508 S CA 1.414 59.516 58.200 -0.163 0.000 1.014 508 S CB -0.437 62.707 63.200 -0.093 0.000 0.836 508 S HN 0.302 nan 8.310 nan 0.000 0.466 509 R N 0.668 121.083 120.500 -0.142 0.000 2.090 509 R HA 0.205 4.545 4.340 -0.001 0.000 0.228 509 R C 2.252 178.461 176.300 -0.153 0.000 1.110 509 R CA 1.290 57.315 56.100 -0.124 0.000 0.973 509 R CB -0.332 29.917 30.300 -0.084 0.000 0.869 509 R HN 0.525 nan 8.270 nan 0.000 0.440 510 I N 0.406 120.871 120.570 -0.175 0.000 2.286 510 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 510 I C 2.458 178.377 176.117 -0.330 0.000 1.104 510 I CA 1.067 62.267 61.300 -0.167 0.000 1.397 510 I CB -0.294 37.658 38.000 -0.080 0.000 1.072 510 I HN 0.245 nan 8.210 nan 0.000 0.417 511 A N 0.376 122.777 122.820 -0.699 0.000 1.908 511 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 511 A C 2.321 179.651 177.584 -0.423 0.000 1.181 511 A CA 2.140 53.498 52.037 -1.131 0.000 0.627 511 A CB -0.699 17.534 19.000 -1.278 0.000 0.818 511 A HN 0.515 nan 8.150 nan 0.000 0.445 512 E N -0.738 119.295 120.200 -0.277 0.000 2.051 512 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 512 E C 1.834 178.367 176.600 -0.110 0.000 0.991 512 E CA 1.220 57.529 56.400 -0.151 0.000 0.799 512 E CB -0.153 29.473 29.700 -0.124 0.000 0.748 512 E HN 0.370 nan 8.360 nan 0.000 0.449 513 L N 0.962 122.119 121.223 -0.111 0.000 2.017 513 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 513 L C 2.505 179.338 176.870 -0.062 0.000 1.073 513 L CA 2.011 56.804 54.840 -0.077 0.000 0.745 513 L CB -1.414 40.608 42.059 -0.063 0.000 0.894 513 L HN 0.212 nan 8.230 nan 0.000 0.432 514 A N -0.740 122.063 122.820 -0.028 0.000 1.883 514 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 514 A C 2.492 180.083 177.584 0.011 0.000 1.186 514 A CA 1.832 53.900 52.037 0.052 0.000 0.624 514 A CB -0.494 18.663 19.000 0.262 0.000 0.822 514 A HN 0.356 nan 8.150 nan 0.000 0.444 515 R N -0.686 119.822 120.500 0.013 0.000 2.081 515 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 515 R C 2.487 178.764 176.300 -0.039 0.000 1.131 515 R CA 1.222 57.326 56.100 0.007 0.000 0.960 515 R CB -0.447 29.857 30.300 0.007 0.000 0.856 515 R HN 0.533 nan 8.270 nan 0.000 0.436 516 A N 1.040 123.824 122.820 -0.060 0.000 1.877 516 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 516 A C 2.130 179.650 177.584 -0.106 0.000 1.186 516 A CA 1.297 53.291 52.037 -0.071 0.000 0.620 516 A CB -0.498 18.461 19.000 -0.069 0.000 0.822 516 A HN 0.198 nan 8.150 nan 0.000 0.443 517 I N -0.264 120.211 120.570 -0.159 0.000 2.226 517 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 517 I C 2.278 178.205 176.117 -0.317 0.000 1.100 517 I CA 1.309 62.446 61.300 -0.273 0.000 1.374 517 I CB -0.315 37.428 38.000 -0.427 0.000 1.057 517 I HN 0.313 nan 8.210 nan 0.000 0.413 518 I N 0.497 120.911 120.570 -0.259 0.000 2.226 518 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 518 I C 2.390 178.466 176.117 -0.070 0.000 1.100 518 I CA 1.504 62.720 61.300 -0.139 0.000 1.374 518 I CB -0.405 37.587 38.000 -0.014 0.000 1.057 518 I HN 0.250 nan 8.210 nan 0.000 0.413 519 E N 0.240 120.403 120.200 -0.062 0.000 2.110 519 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 519 E C 2.273 178.847 176.600 -0.044 0.000 0.988 519 E CA 1.514 57.890 56.400 -0.039 0.000 0.804 519 E CB -0.112 29.568 29.700 -0.034 0.000 0.745 519 E HN 0.328 nan 8.360 nan 0.000 0.458 520 S N 0.620 116.280 115.700 -0.067 0.000 2.382 520 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 520 S C 1.748 176.320 174.600 -0.046 0.000 1.027 520 S CA 1.021 59.186 58.200 -0.059 0.000 0.991 520 S CB -0.034 63.119 63.200 -0.077 0.000 0.823 520 S HN 0.159 nan 8.310 nan 0.000 0.469 521 R N 0.746 121.214 120.500 -0.053 0.000 2.317 521 R HA 0.316 4.656 4.340 -0.001 0.000 0.208 521 R C 0.798 177.096 176.300 -0.002 0.000 0.914 521 R CA -0.067 56.021 56.100 -0.020 0.000 1.060 521 R CB 0.054 30.349 30.300 -0.007 0.000 1.015 521 R HN 0.226 nan 8.270 nan 0.000 0.498 522 S N -0.187 115.508 115.700 -0.008 0.000 2.652 522 S HA 0.510 4.980 4.470 -0.001 0.000 0.267 522 S C 0.612 175.212 174.600 0.000 0.000 1.201 522 S CA 0.159 58.359 58.200 0.002 0.000 0.996 522 S CB 0.926 64.127 63.200 0.001 0.000 1.054 522 S HN 0.502 nan 8.310 nan 0.000 0.561 523 G N 0.000 108.801 108.800 0.002 0.000 5.446 523 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 523 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 523 G CA 0.000 45.101 45.100 0.002 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925