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_Z 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 RSGA 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 0.000 174.729 174.700 0.048 0.000 1.109 301 T CA 0.000 62.120 62.100 0.034 0.000 1.349 301 T CB 0.000 68.887 68.868 0.032 0.000 0.612 302 T N 2.991 117.574 114.554 0.048 0.000 2.921 302 T HA 0.723 5.074 4.350 0.002 0.000 0.297 302 T C -0.731 174.003 174.700 0.057 0.000 1.013 302 T CA -0.574 61.563 62.100 0.061 0.000 0.990 302 T CB 0.978 69.892 68.868 0.076 0.000 1.023 302 T HN 0.488 nan 8.240 nan 0.000 0.447 303 I N 3.108 123.717 120.570 0.065 0.000 2.466 303 I HA 0.602 4.773 4.170 0.002 0.000 0.289 303 I C -0.207 175.958 176.117 0.081 0.000 1.026 303 I CA -1.239 60.101 61.300 0.067 0.000 1.078 303 I CB 1.945 39.984 38.000 0.065 0.000 1.249 303 I HN 0.436 nan 8.210 nan 0.000 0.429 304 V N 2.867 122.831 119.914 0.085 0.000 2.919 304 V HA 1.035 5.156 4.120 0.002 0.000 0.316 304 V C -0.433 175.728 176.094 0.111 0.000 1.077 304 V CA -0.477 61.882 62.300 0.098 0.000 0.977 304 V CB 1.767 33.643 31.823 0.088 0.000 1.039 304 V HN 0.845 nan 8.190 nan 0.000 0.441 305 A N 3.999 126.896 122.820 0.130 0.000 2.520 305 A HA 0.946 5.267 4.320 0.002 0.000 0.298 305 A C -1.188 176.497 177.584 0.167 0.000 1.051 305 A CA -0.523 51.600 52.037 0.144 0.000 0.690 305 A CB 1.666 20.748 19.000 0.138 0.000 1.281 305 A HN 2.236 nan 8.150 nan 0.000 0.402 306 L N -1.252 120.088 121.223 0.196 0.000 2.465 306 L HA 0.747 5.088 4.340 0.002 0.000 0.257 306 L C -0.771 176.266 176.870 0.278 0.000 0.988 306 L CA -0.866 54.117 54.840 0.239 0.000 0.827 306 L CB 1.458 43.696 42.059 0.299 0.000 1.397 306 L HN 0.510 nan 8.230 nan 0.000 0.410 307 K N 1.596 122.161 120.400 0.275 0.000 2.205 307 K HA 0.589 4.910 4.320 0.002 0.000 0.279 307 K C -1.320 175.481 176.600 0.334 0.000 1.027 307 K CA -0.434 55.979 56.287 0.210 0.000 0.932 307 K CB 1.096 33.672 32.500 0.126 0.000 1.032 307 K HN 0.732 nan 8.250 nan 0.000 0.466 308 Y N -0.268 120.132 120.300 0.167 0.000 2.633 308 Y HA 0.547 5.098 4.550 0.001 0.000 0.339 308 Y C -2.859 173.092 175.900 0.085 0.000 1.045 308 Y CA -3.751 54.413 58.100 0.106 0.000 1.098 308 Y CB 0.251 38.757 38.460 0.076 0.000 1.296 308 Y HN 0.378 nan 8.280 nan 0.000 0.494 309 P HA 0.203 nan 4.420 nan 0.000 0.264 309 P C 0.616 177.938 177.300 0.036 0.000 1.229 309 P CA 1.961 65.110 63.100 0.081 0.000 0.780 309 P CB 0.465 32.238 31.700 0.122 0.000 0.808 310 G N 2.168 110.923 108.800 -0.075 0.000 2.195 310 G HA2 0.016 3.977 3.960 0.002 0.000 0.224 310 G HA3 0.016 3.977 3.960 0.002 0.000 0.224 310 G C 0.332 175.163 174.900 -0.114 0.000 0.990 310 G CA -0.251 44.845 45.100 -0.007 0.000 0.639 310 G HN 0.931 nan 8.290 nan 0.000 0.514 311 G N -2.133 106.288 108.800 -0.632 0.000 2.435 311 G HA2 0.675 4.636 3.960 0.002 0.000 0.296 311 G HA3 0.675 4.636 3.960 0.002 0.000 0.296 311 G C -1.495 173.013 174.900 -0.654 0.000 1.240 311 G CA 0.446 45.224 45.100 -0.537 0.000 0.872 311 G HN 1.583 nan 8.290 nan 0.000 0.480 312 V N -1.105 118.705 119.914 -0.174 0.000 3.049 312 V HA 0.827 4.948 4.120 0.002 0.000 0.309 312 V C -1.288 174.991 176.094 0.308 0.000 1.148 312 V CA -0.584 61.770 62.300 0.090 0.000 0.990 312 V CB 1.899 33.777 31.823 0.092 0.000 1.039 312 V HN 1.504 nan 8.190 nan 0.000 0.430 313 V N 7.095 127.198 119.914 0.316 0.000 2.735 313 V HA 0.774 4.895 4.120 0.002 0.000 0.310 313 V C -0.740 175.459 176.094 0.176 0.000 1.061 313 V CA -0.520 61.926 62.300 0.244 0.000 0.913 313 V CB 1.859 33.812 31.823 0.217 0.000 1.005 313 V HN 1.056 nan 8.190 nan 0.000 0.428 314 M N 6.314 125.997 119.600 0.138 0.000 2.327 314 M HA 0.888 5.369 4.480 0.002 0.000 0.298 314 M C -1.074 175.277 176.300 0.085 0.000 1.065 314 M CA -0.353 55.016 55.300 0.115 0.000 0.916 314 M CB 1.840 34.510 32.600 0.116 0.000 1.630 314 M HN 0.929 nan 8.290 nan 0.000 0.442 315 A N 2.958 125.824 122.820 0.077 0.000 2.475 315 A HA 0.976 5.297 4.320 0.002 0.000 0.301 315 A C -0.829 176.786 177.584 0.051 0.000 1.059 315 A CA -0.470 51.603 52.037 0.060 0.000 0.710 315 A CB 1.891 20.931 19.000 0.066 0.000 1.288 315 A HN 0.976 nan 8.150 nan 0.000 0.408 316 G N 0.752 109.572 108.800 0.034 0.000 2.659 316 G HA2 0.579 4.540 3.960 0.002 0.000 0.296 316 G HA3 0.579 4.540 3.960 0.002 0.000 0.296 316 G C -0.941 173.974 174.900 0.025 0.000 1.369 316 G CA -0.279 44.836 45.100 0.025 0.000 0.937 316 G HN 0.879 nan 8.290 nan 0.000 0.485 317 D N -0.443 119.972 120.400 0.025 0.000 2.440 317 D HA 0.248 4.889 4.640 0.002 0.000 0.269 317 D C 0.160 176.463 176.300 0.004 0.000 1.249 317 D CA -0.519 53.493 54.000 0.020 0.000 1.055 317 D CB 1.246 42.055 40.800 0.015 0.000 1.104 317 D HN 0.249 nan 8.370 nan 0.000 0.561 318 R N -1.016 119.482 120.500 -0.003 0.000 2.509 318 R HA 0.160 4.501 4.340 0.002 0.000 0.297 318 R C 0.518 176.810 176.300 -0.013 0.000 0.951 318 R CA -0.420 55.675 56.100 -0.009 0.000 1.103 318 R CB 0.117 30.409 30.300 -0.013 0.000 1.283 318 R HN 0.477 nan 8.270 nan 0.000 0.534 319 R N 1.754 122.247 120.500 -0.012 0.000 2.404 319 R HA 0.312 4.653 4.340 0.002 0.000 0.291 319 R C -0.546 175.751 176.300 -0.005 0.000 1.025 319 R CA -0.001 56.091 56.100 -0.014 0.000 0.991 319 R CB 0.951 31.239 30.300 -0.020 0.000 1.053 319 R HN 0.052 nan 8.270 nan 0.000 0.479 320 S N 1.336 117.033 115.700 -0.006 0.000 2.542 320 S HA 0.574 5.045 4.470 0.002 0.000 0.293 320 S C -0.786 173.812 174.600 -0.004 0.000 1.089 320 S CA -0.743 57.456 58.200 -0.002 0.000 0.961 320 S CB 1.997 65.198 63.200 0.001 0.000 1.062 320 S HN 0.714 nan 8.310 nan 0.000 0.483 321 T N -0.887 113.666 114.554 -0.002 0.000 2.907 321 T HA 0.591 4.942 4.350 0.002 0.000 0.292 321 T C -0.975 173.723 174.700 -0.002 0.000 1.043 321 T CA -0.711 61.386 62.100 -0.004 0.000 1.003 321 T CB 1.756 70.622 68.868 -0.003 0.000 1.084 321 T HN 0.748 nan 8.240 nan 0.000 0.483 322 Q N 1.307 121.105 119.800 -0.003 0.000 2.508 322 Q HA 0.488 4.829 4.340 0.002 0.000 0.247 322 Q C 0.896 176.894 176.000 -0.003 0.000 1.047 322 Q CA 0.246 56.047 55.803 -0.003 0.000 0.783 322 Q CB -0.046 28.689 28.738 -0.004 0.000 1.172 322 Q HN 1.307 nan 8.270 nan 0.000 0.515 323 G N 3.702 112.502 108.800 -0.001 0.000 2.565 323 G HA2 -0.393 3.568 3.960 0.002 0.000 0.295 323 G HA3 -0.393 3.568 3.960 0.002 0.000 0.295 323 G C 0.579 175.478 174.900 -0.001 0.000 1.165 323 G CA 0.381 45.480 45.100 -0.000 0.000 0.977 323 G HN 0.622 nan 8.290 nan 0.000 0.546 324 N N 0.801 119.499 118.700 -0.003 0.000 2.415 324 N HA 0.154 4.895 4.740 0.002 0.000 0.176 324 N C 1.250 176.754 175.510 -0.008 0.000 1.042 324 N CA 0.518 53.565 53.050 -0.006 0.000 0.902 324 N CB -0.081 38.403 38.487 -0.006 0.000 0.986 324 N HN 0.559 nan 8.380 nan 0.000 0.447 325 M N 1.016 120.612 119.600 -0.008 0.000 2.217 325 M HA 0.191 4.672 4.480 0.002 0.000 0.354 325 M C 0.076 176.370 176.300 -0.010 0.000 1.225 325 M CA -0.006 55.289 55.300 -0.009 0.000 1.137 325 M CB 1.219 33.814 32.600 -0.008 0.000 1.576 325 M HN -0.162 nan 8.290 nan 0.000 0.461 326 I N 2.552 123.114 120.570 -0.014 0.000 2.436 326 I HA -0.026 4.145 4.170 0.002 0.000 0.289 326 I C 1.080 177.190 176.117 -0.013 0.000 1.083 326 I CA 0.182 61.472 61.300 -0.015 0.000 1.372 326 I CB 0.818 38.805 38.000 -0.021 0.000 1.408 326 I HN 0.840 nan 8.210 nan 0.000 0.516 327 S N 3.530 119.224 115.700 -0.010 0.000 2.523 327 S HA 0.379 4.850 4.470 0.002 0.000 0.217 327 S C 0.527 175.123 174.600 -0.007 0.000 0.996 327 S CA -0.057 58.139 58.200 -0.008 0.000 0.921 327 S CB 0.672 63.869 63.200 -0.005 0.000 0.829 327 S HN 0.733 nan 8.310 nan 0.000 0.495 328 G N 0.366 109.161 108.800 -0.009 0.000 2.732 328 G HA2 0.566 4.527 3.960 0.002 0.000 0.296 328 G HA3 0.566 4.527 3.960 0.002 0.000 0.296 328 G C -0.470 174.422 174.900 -0.014 0.000 1.448 328 G CA -0.983 44.113 45.100 -0.008 0.000 0.911 328 G HN 0.112 nan 8.290 nan 0.000 0.528 329 R N -0.277 120.213 120.500 -0.017 0.000 2.531 329 R HA 0.204 4.545 4.340 0.002 0.000 0.316 329 R C -0.100 176.185 176.300 -0.025 0.000 0.955 329 R CA 0.419 56.503 56.100 -0.027 0.000 1.120 329 R CB 1.013 31.291 30.300 -0.037 0.000 1.361 329 R HN 0.552 nan 8.270 nan 0.000 0.534 330 D N -0.722 119.672 120.400 -0.011 0.000 2.636 330 D HA 0.062 4.703 4.640 0.002 0.000 0.270 330 D C -0.095 176.209 176.300 0.006 0.000 1.430 330 D CA -0.342 53.657 54.000 -0.002 0.000 0.796 330 D CB 0.286 41.088 40.800 0.004 0.000 1.117 330 D HN -0.242 nan 8.370 nan 0.000 0.480 331 V N 1.185 121.101 119.914 0.003 0.000 2.599 331 V HA 0.081 4.202 4.120 0.002 0.000 0.300 331 V C 0.802 176.890 176.094 -0.010 0.000 1.034 331 V CA 0.064 62.370 62.300 0.009 0.000 1.115 331 V CB 0.312 32.140 31.823 0.008 0.000 0.934 331 V HN 0.168 nan 8.190 nan 0.000 0.485 332 R N 4.219 124.709 120.500 -0.017 0.000 2.255 332 R HA 0.407 4.748 4.340 0.002 0.000 0.326 332 R C 0.256 176.407 176.300 -0.247 0.000 0.986 332 R CA -0.488 55.547 56.100 -0.108 0.000 0.847 332 R CB 1.307 31.554 30.300 -0.087 0.000 1.111 332 R HN 0.651 nan 8.270 nan 0.000 0.452 333 K N 1.023 121.262 120.400 -0.268 0.000 2.374 333 K HA 0.175 4.496 4.320 0.002 0.000 0.202 333 K C -0.222 176.171 176.600 -0.345 0.000 1.040 333 K CA 0.102 56.241 56.287 -0.245 0.000 1.085 333 K CB 1.300 33.755 32.500 -0.075 0.000 0.873 333 K HN 0.189 nan 8.250 nan 0.000 0.539 334 V N 2.187 121.833 119.914 -0.448 0.000 2.378 334 V HA 0.324 4.445 4.120 0.002 0.000 0.288 334 V C -1.234 174.637 176.094 -0.371 0.000 1.016 334 V CA -0.834 61.299 62.300 -0.278 0.000 0.840 334 V CB 0.525 32.288 31.823 -0.099 0.000 0.994 334 V HN 0.050 nan 8.190 nan 0.000 0.431 335 Y N 3.838 124.185 120.300 0.078 0.000 2.409 335 Y HA 0.575 5.126 4.550 0.002 0.000 0.343 335 Y C 0.342 176.293 175.900 0.084 0.000 0.973 335 Y CA -1.184 56.961 58.100 0.076 0.000 1.064 335 Y CB 1.697 40.205 38.460 0.080 0.000 1.207 335 Y HN 0.465 nan 8.280 nan 0.000 0.452 336 I N 3.236 123.945 120.570 0.232 0.000 2.517 336 I HA 0.032 4.203 4.170 0.002 0.000 0.285 336 I C 0.845 177.052 176.117 0.150 0.000 1.106 336 I CA 0.364 61.757 61.300 0.155 0.000 1.402 336 I CB 0.846 38.904 38.000 0.097 0.000 1.399 336 I HN 0.837 nan 8.210 nan 0.000 0.535 337 T N 0.234 114.875 114.554 0.145 0.000 3.015 337 T HA 0.139 4.490 4.350 0.002 0.000 0.250 337 T C 0.144 174.855 174.700 0.019 0.000 1.057 337 T CA -0.051 62.111 62.100 0.104 0.000 1.066 337 T CB 0.063 69.050 68.868 0.198 0.000 0.959 337 T HN 0.724 nan 8.240 nan 0.000 0.488 338 D N -0.371 120.055 120.400 0.044 0.000 2.838 338 D HA 0.193 4.834 4.640 0.002 0.000 0.334 338 D C -0.357 175.956 176.300 0.021 0.000 1.315 338 D CA -0.586 53.429 54.000 0.025 0.000 0.917 338 D CB 0.117 40.927 40.800 0.017 0.000 1.435 338 D HN -0.248 nan 8.370 nan 0.000 0.517 339 D N -1.373 119.025 120.400 -0.003 0.000 2.265 339 D HA -0.096 4.545 4.640 0.002 0.000 0.208 339 D C 0.199 176.267 176.300 -0.387 0.000 0.977 339 D CA 1.406 55.297 54.000 -0.182 0.000 0.871 339 D CB -0.010 40.682 40.800 -0.180 0.000 0.925 339 D HN 0.354 nan 8.370 nan 0.000 0.485 340 Y N -1.056 119.295 120.300 0.085 0.000 2.738 340 Y HA 0.178 4.729 4.550 0.001 0.000 0.249 340 Y C 0.214 176.215 175.900 0.168 0.000 1.157 340 Y CA -0.418 57.754 58.100 0.121 0.000 1.189 340 Y CB 0.749 39.292 38.460 0.140 0.000 1.262 340 Y HN -0.207 nan 8.280 nan 0.000 0.554 341 T N -1.691 113.012 114.554 0.248 0.000 2.900 341 T HA 0.917 5.268 4.350 0.002 0.000 0.303 341 T C -0.844 173.983 174.700 0.211 0.000 1.142 341 T CA -0.778 61.485 62.100 0.271 0.000 1.007 341 T CB 2.167 71.217 68.868 0.304 0.000 1.156 341 T HN 0.094 nan 8.240 nan 0.000 0.490 342 A N 1.372 124.326 122.820 0.223 0.000 2.475 342 A HA 0.843 5.164 4.320 0.002 0.000 0.301 342 A C -0.374 177.333 177.584 0.204 0.000 1.059 342 A CA -0.902 51.253 52.037 0.197 0.000 0.710 342 A CB 1.858 20.951 19.000 0.155 0.000 1.288 342 A HN 0.921 nan 8.150 nan 0.000 0.408 343 T N 0.966 115.642 114.554 0.204 0.000 2.824 343 T HA 0.662 5.013 4.350 0.002 0.000 0.282 343 T C 0.100 174.888 174.700 0.146 0.000 0.993 343 T CA -0.083 62.115 62.100 0.165 0.000 0.967 343 T CB 1.672 70.631 68.868 0.151 0.000 0.960 343 T HN 1.157 nan 8.240 nan 0.000 0.441 344 G N 2.305 111.171 108.800 0.109 0.000 2.415 344 G HA2 0.734 4.695 3.960 0.002 0.000 0.327 344 G HA3 0.734 4.695 3.960 0.002 0.000 0.327 344 G C -0.935 174.021 174.900 0.095 0.000 1.182 344 G CA -0.636 44.511 45.100 0.079 0.000 0.924 344 G HN 0.735 nan 8.290 nan 0.000 0.470 345 I N 1.374 122.003 120.570 0.097 0.000 2.499 345 I HA 0.571 4.742 4.170 0.002 0.000 0.288 345 I C 0.204 176.374 176.117 0.090 0.000 1.048 345 I CA -0.936 60.435 61.300 0.118 0.000 1.062 345 I CB 2.302 40.407 38.000 0.175 0.000 1.238 345 I HN 0.566 nan 8.210 nan 0.000 0.426 346 A N 4.342 127.214 122.820 0.087 0.000 2.324 346 A HA 0.996 5.317 4.320 0.002 0.000 0.330 346 A C 0.246 177.865 177.584 0.059 0.000 1.165 346 A CA 0.157 52.233 52.037 0.065 0.000 0.813 346 A CB 1.256 20.294 19.000 0.063 0.000 1.197 346 A HN 1.162 nan 8.150 nan 0.000 0.484 347 G N -0.175 108.648 108.800 0.038 0.000 2.342 347 G HA2 0.187 4.148 3.960 0.002 0.000 0.220 347 G HA3 0.187 4.148 3.960 0.002 0.000 0.220 347 G C -0.147 174.753 174.900 0.000 0.000 1.243 347 G CA -0.307 44.807 45.100 0.022 0.000 1.083 347 G HN 1.310 nan 8.290 nan 0.000 0.500 348 T N 1.842 116.383 114.554 -0.021 0.000 2.750 348 T HA 0.371 4.722 4.350 0.002 0.000 0.277 348 T C 1.884 176.551 174.700 -0.054 0.000 0.996 348 T CA 1.285 63.361 62.100 -0.041 0.000 1.195 348 T CB 0.879 69.709 68.868 -0.063 0.000 0.963 348 T HN 1.761 nan 8.240 nan 0.000 0.516 349 A N 4.444 127.245 122.820 -0.031 0.000 1.873 349 A HA -0.068 4.253 4.320 0.002 0.000 0.218 349 A C 2.600 180.158 177.584 -0.044 0.000 1.193 349 A CA 1.917 53.943 52.037 -0.019 0.000 0.629 349 A CB -1.139 17.858 19.000 -0.005 0.000 0.826 349 A HN 0.965 nan 8.150 nan 0.000 0.447 350 A N -0.827 121.956 122.820 -0.062 0.000 1.908 350 A HA -0.022 4.299 4.320 0.002 0.000 0.218 350 A C 2.243 179.739 177.584 -0.146 0.000 1.181 350 A CA 1.955 53.944 52.037 -0.080 0.000 0.627 350 A CB -0.923 18.035 19.000 -0.071 0.000 0.818 350 A HN 0.460 nan 8.150 nan 0.000 0.445 351 V N -0.328 119.459 119.914 -0.212 0.000 2.453 351 V HA -0.180 3.941 4.120 0.002 0.000 0.247 351 V C 3.025 178.799 176.094 -0.533 0.000 1.048 351 V CA 1.705 63.745 62.300 -0.433 0.000 1.049 351 V CB -1.222 30.318 31.823 -0.473 0.000 0.672 351 V HN 0.617 nan 8.190 nan 0.000 0.457 352 A N 0.100 122.767 122.820 -0.255 0.000 1.883 352 A HA -0.173 4.148 4.320 0.002 0.000 0.217 352 A C 2.398 179.992 177.584 0.017 0.000 1.186 352 A CA 2.236 54.231 52.037 -0.070 0.000 0.624 352 A CB -0.757 18.265 19.000 0.037 0.000 0.822 352 A HN 0.329 nan 8.150 nan 0.000 0.444 353 V N 0.041 119.952 119.914 -0.005 0.000 2.343 353 V HA -0.275 3.846 4.120 0.002 0.000 0.247 353 V C 2.413 178.477 176.094 -0.049 0.000 1.051 353 V CA 2.252 64.545 62.300 -0.011 0.000 1.036 353 V CB -0.925 30.888 31.823 -0.017 0.000 0.654 353 V HN 0.622 nan 8.190 nan 0.000 0.451 354 E N -0.381 119.772 120.200 -0.078 0.000 2.049 354 E HA -0.231 4.120 4.350 0.002 0.000 0.198 354 E C 2.204 178.857 176.600 0.089 0.000 1.007 354 E CA 1.701 58.074 56.400 -0.045 0.000 0.809 354 E CB -0.231 29.403 29.700 -0.111 0.000 0.749 354 E HN 0.500 nan 8.360 nan 0.000 0.450 355 F N 0.715 120.649 119.950 -0.028 0.000 2.043 355 F HA -0.218 4.310 4.527 0.001 0.000 0.297 355 F C 2.514 178.314 175.800 -0.000 0.000 1.121 355 F CA 1.149 59.126 58.000 -0.038 0.000 1.199 355 F CB -1.370 37.585 39.000 -0.075 0.000 0.968 355 F HN 0.015 nan 8.300 nan 0.000 0.478 356 A N -0.439 122.508 122.820 0.211 0.000 1.908 356 A HA -0.221 4.100 4.320 0.002 0.000 0.218 356 A C 2.417 180.022 177.584 0.035 0.000 1.181 356 A CA 1.899 54.012 52.037 0.127 0.000 0.627 356 A CB -0.787 18.243 19.000 0.050 0.000 0.818 356 A HN 0.318 nan 8.150 nan 0.000 0.445 357 R N -1.239 119.233 120.500 -0.046 0.000 2.062 357 R HA -0.076 4.265 4.340 0.002 0.000 0.231 357 R C 2.100 178.402 176.300 0.005 0.000 1.136 357 R CA 1.519 57.579 56.100 -0.066 0.000 0.948 357 R CB -0.405 29.842 30.300 -0.089 0.000 0.845 357 R HN 0.436 nan 8.270 nan 0.000 0.430 358 L N 0.037 121.290 121.223 0.050 0.000 2.083 358 L HA -0.178 4.163 4.340 0.002 0.000 0.209 358 L C 1.945 178.868 176.870 0.087 0.000 1.083 358 L CA 1.706 56.581 54.840 0.058 0.000 0.752 358 L CB -0.811 41.299 42.059 0.085 0.000 0.899 358 L HN 0.224 nan 8.230 nan 0.000 0.433 359 Y N 0.184 120.472 120.300 -0.019 0.000 2.145 359 Y HA -0.180 4.371 4.550 0.002 0.000 0.286 359 Y C 2.391 178.274 175.900 -0.027 0.000 1.145 359 Y CA 1.591 59.662 58.100 -0.047 0.000 1.148 359 Y CB -0.709 37.706 38.460 -0.074 0.000 0.981 359 Y HN 0.232 nan 8.280 nan 0.000 0.507 360 A N -0.704 122.083 122.820 -0.056 0.000 1.902 360 A HA -0.144 4.177 4.320 0.002 0.000 0.217 360 A C 2.397 179.921 177.584 -0.100 0.000 1.181 360 A CA 1.968 53.929 52.037 -0.127 0.000 0.623 360 A CB -1.332 17.647 19.000 -0.034 0.000 0.818 360 A HN 0.322 nan 8.150 nan 0.000 0.443 361 V N 0.061 119.945 119.914 -0.050 0.000 2.287 361 V HA -0.303 3.818 4.120 0.002 0.000 0.248 361 V C 2.556 178.643 176.094 -0.012 0.000 1.053 361 V CA 2.446 64.731 62.300 -0.025 0.000 1.027 361 V CB -0.713 31.093 31.823 -0.028 0.000 0.646 361 V HN 0.804 nan 8.190 nan 0.000 0.447 362 E N -0.388 119.784 120.200 -0.046 0.000 2.077 362 E HA -0.242 4.108 4.350 0.002 0.000 0.193 362 E C 2.175 178.775 176.600 -0.001 0.000 0.989 362 E CA 1.215 57.607 56.400 -0.013 0.000 0.800 362 E CB -0.066 29.620 29.700 -0.023 0.000 0.746 362 E HN 0.360 nan 8.360 nan 0.000 0.452 363 L N 1.423 122.546 121.223 -0.165 0.000 2.017 363 L HA -0.173 4.168 4.340 0.002 0.000 0.208 363 L C 2.366 179.238 176.870 0.003 0.000 1.073 363 L CA 2.010 56.754 54.840 -0.159 0.000 0.745 363 L CB -0.881 40.984 42.059 -0.322 0.000 0.894 363 L HN 0.246 nan 8.230 nan 0.000 0.432 364 E N -1.888 118.317 120.200 0.007 0.000 2.152 364 E HA -0.257 4.094 4.350 0.002 0.000 0.192 364 E C 2.178 178.827 176.600 0.083 0.000 0.983 364 E CA 0.721 57.147 56.400 0.042 0.000 0.818 364 E CB 0.027 29.741 29.700 0.024 0.000 0.758 364 E HN 0.570 nan 8.360 nan 0.000 0.467 365 H N -0.760 118.317 119.070 0.011 0.000 2.319 365 H HA -0.212 4.345 4.556 0.002 0.000 0.299 365 H C 1.787 177.134 175.328 0.032 0.000 1.092 365 H CA 2.287 58.344 56.048 0.015 0.000 1.302 365 H CB -0.354 29.418 29.762 0.016 0.000 1.373 365 H HN 0.286 nan 8.280 nan 0.000 0.497 366 Y N 1.038 121.335 120.300 -0.004 0.000 2.145 366 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 366 Y C 2.721 178.576 175.900 -0.074 0.000 1.145 366 Y CA 2.077 60.144 58.100 -0.056 0.000 1.148 366 Y CB -0.241 38.209 38.460 -0.018 0.000 0.981 366 Y HN 0.418 nan 8.280 nan 0.000 0.507 367 E N 0.228 120.511 120.200 0.137 0.000 2.058 367 E HA -0.269 4.082 4.350 0.002 0.000 0.194 367 E C 2.041 178.605 176.600 -0.060 0.000 0.997 367 E CA 1.783 58.222 56.400 0.065 0.000 0.801 367 E CB -0.092 29.657 29.700 0.081 0.000 0.746 367 E HN 0.487 nan 8.360 nan 0.000 0.450 368 K N 0.012 120.360 120.400 -0.087 0.000 2.097 368 K HA -0.076 4.245 4.320 0.002 0.000 0.205 368 K C 2.298 178.792 176.600 -0.178 0.000 1.050 368 K CA 0.909 57.130 56.287 -0.110 0.000 0.938 368 K CB -0.027 32.419 32.500 -0.091 0.000 0.718 368 K HN 0.218 nan 8.250 nan 0.000 0.442 369 L N 0.837 121.888 121.223 -0.287 0.000 2.072 369 L HA -0.138 4.203 4.340 0.002 0.000 0.205 369 L C 1.830 178.523 176.870 -0.295 0.000 1.079 369 L CA 1.059 55.710 54.840 -0.316 0.000 0.752 369 L CB -0.053 41.752 42.059 -0.422 0.000 0.906 369 L HN 0.131 nan 8.230 nan 0.000 0.436 370 E N -0.747 119.221 120.200 -0.388 0.000 2.476 370 E HA 0.119 4.470 4.350 0.002 0.000 0.199 370 E C 1.518 178.016 176.600 -0.169 0.000 1.021 370 E CA 0.745 56.936 56.400 -0.347 0.000 0.907 370 E CB 0.850 30.160 29.700 -0.649 0.000 0.974 370 E HN 0.429 nan 8.360 nan 0.000 0.489 371 G N 1.077 109.803 108.800 -0.123 0.000 2.205 371 G HA2 -0.273 3.688 3.960 0.002 0.000 0.261 371 G HA3 -0.273 3.688 3.960 0.002 0.000 0.261 371 G C 0.257 175.158 174.900 0.002 0.000 0.980 371 G CA 0.580 45.650 45.100 -0.049 0.000 0.632 371 G HN 0.300 nan 8.290 nan 0.000 0.533 372 V N 0.895 120.827 119.914 0.029 0.000 2.971 372 V HA 0.790 4.911 4.120 0.002 0.000 0.309 372 V C -2.405 173.802 176.094 0.188 0.000 1.130 372 V CA -1.845 60.517 62.300 0.104 0.000 0.964 372 V CB 2.451 34.344 31.823 0.116 0.000 1.029 372 V HN 0.039 nan 8.190 nan 0.000 0.427 373 P HA 0.261 nan 4.420 nan 0.000 0.274 373 P C -0.757 176.611 177.300 0.113 0.000 1.237 373 P CA -0.401 62.790 63.100 0.152 0.000 0.793 373 P CB 0.337 32.088 31.700 0.085 0.000 0.977 374 L N 1.818 123.009 121.223 -0.053 0.000 2.506 374 L HA 0.059 4.400 4.340 0.002 0.000 0.281 374 L C 1.267 178.050 176.870 -0.145 0.000 1.228 374 L CA 0.728 55.404 54.840 -0.274 0.000 0.850 374 L CB -0.870 40.935 42.059 -0.424 0.000 1.110 374 L HN 0.545 nan 8.230 nan 0.000 0.496 375 T N -0.058 114.421 114.554 -0.125 0.000 2.795 375 T HA -0.011 4.340 4.350 0.002 0.000 0.314 375 T C 1.217 175.863 174.700 -0.089 0.000 1.069 375 T CA -0.078 61.967 62.100 -0.092 0.000 1.071 375 T CB 0.120 68.974 68.868 -0.022 0.000 0.988 375 T HN 0.396 nan 8.240 nan 0.000 0.543 376 F N 1.660 121.501 119.950 -0.182 0.000 2.126 376 F HA 0.031 4.559 4.527 0.001 0.000 0.299 376 F C 2.645 178.354 175.800 -0.151 0.000 1.096 376 F CA 1.670 59.583 58.000 -0.145 0.000 1.255 376 F CB -1.089 37.829 39.000 -0.136 0.000 0.997 376 F HN 0.782 nan 8.300 nan 0.000 0.479 377 A N 0.246 122.998 122.820 -0.114 0.000 1.892 377 A HA -0.164 4.157 4.320 0.002 0.000 0.218 377 A C 2.532 179.916 177.584 -0.333 0.000 1.188 377 A CA 1.965 53.855 52.037 -0.246 0.000 0.631 377 A CB -1.835 17.090 19.000 -0.125 0.000 0.822 377 A HN 0.506 nan 8.150 nan 0.000 0.447 378 G N -0.460 108.185 108.800 -0.257 0.000 2.418 378 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 378 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 378 G C 1.661 176.386 174.900 -0.292 0.000 1.158 378 G CA 1.123 46.062 45.100 -0.269 0.000 0.771 378 G HN 0.609 nan 8.290 nan 0.000 0.545 379 K N -0.012 120.193 120.400 -0.325 0.000 2.063 379 K HA 0.006 4.327 4.320 0.002 0.000 0.208 379 K C 2.425 178.879 176.600 -0.243 0.000 1.048 379 K CA 1.034 57.166 56.287 -0.257 0.000 0.928 379 K CB -0.268 32.051 32.500 -0.302 0.000 0.713 379 K HN 0.333 nan 8.250 nan 0.000 0.442 380 I N 1.454 121.731 120.570 -0.488 0.000 2.163 380 I HA -0.309 3.862 4.170 0.002 0.000 0.243 380 I C 2.290 178.189 176.117 -0.362 0.000 1.085 380 I CA 1.121 62.154 61.300 -0.445 0.000 1.347 380 I CB -0.411 37.139 38.000 -0.750 0.000 1.044 380 I HN 0.211 nan 8.210 nan 0.000 0.408 381 N N 0.948 119.403 118.700 -0.409 0.000 2.104 381 N HA -0.173 4.568 4.740 0.002 0.000 0.190 381 N C 1.945 177.370 175.510 -0.143 0.000 1.024 381 N CA 1.376 54.259 53.050 -0.279 0.000 0.853 381 N CB -0.038 38.320 38.487 -0.215 0.000 1.008 381 N HN 0.105 nan 8.380 nan 0.000 0.424 382 R N 0.030 120.459 120.500 -0.117 0.000 2.081 382 R HA -0.082 4.259 4.340 0.002 0.000 0.235 382 R C 1.947 178.197 176.300 -0.083 0.000 1.131 382 R CA 0.549 56.624 56.100 -0.043 0.000 0.960 382 R CB -1.123 29.187 30.300 0.017 0.000 0.856 382 R HN 0.296 nan 8.270 nan 0.000 0.436 383 L N 0.969 122.073 121.223 -0.198 0.000 2.046 383 L HA -0.065 4.276 4.340 0.002 0.000 0.208 383 L C 2.227 178.767 176.870 -0.550 0.000 1.077 383 L CA 1.973 56.421 54.840 -0.652 0.000 0.747 383 L CB -0.892 40.506 42.059 -1.101 0.000 0.896 383 L HN 0.138 nan 8.230 nan 0.000 0.432 384 A N -0.467 122.223 122.820 -0.217 0.000 1.902 384 A HA -0.186 4.135 4.320 0.002 0.000 0.217 384 A C 2.297 179.863 177.584 -0.030 0.000 1.181 384 A CA 2.080 54.143 52.037 0.044 0.000 0.623 384 A CB -0.827 18.350 19.000 0.296 0.000 0.818 384 A HN 0.492 nan 8.150 nan 0.000 0.443 385 I N -0.996 119.544 120.570 -0.050 0.000 2.252 385 I HA -0.270 3.901 4.170 0.002 0.000 0.245 385 I C 2.699 178.775 176.117 -0.068 0.000 1.102 385 I CA 1.682 62.965 61.300 -0.029 0.000 1.385 385 I CB -0.190 37.801 38.000 -0.015 0.000 1.064 385 I HN 0.473 nan 8.210 nan 0.000 0.414 386 M N 0.284 119.794 119.600 -0.150 0.000 2.117 386 M HA -0.207 4.274 4.480 0.002 0.000 0.262 386 M C 2.288 178.450 176.300 -0.230 0.000 1.065 386 M CA 1.830 57.022 55.300 -0.180 0.000 1.114 386 M CB 0.009 32.440 32.600 -0.282 0.000 1.361 386 M HN 0.036 nan 8.290 nan 0.000 0.408 387 V N 0.430 120.103 119.914 -0.403 0.000 2.295 387 V HA -0.289 3.832 4.120 0.002 0.000 0.246 387 V C 2.419 178.509 176.094 -0.007 0.000 1.049 387 V CA 2.330 64.461 62.300 -0.281 0.000 1.024 387 V CB -0.935 30.710 31.823 -0.296 0.000 0.648 387 V HN 0.564 nan 8.190 nan 0.000 0.447 388 R N 0.628 121.125 120.500 -0.005 0.000 2.105 388 R HA -0.134 4.207 4.340 0.002 0.000 0.239 388 R C 2.253 178.582 176.300 0.048 0.000 1.135 388 R CA 1.754 57.878 56.100 0.039 0.000 0.967 388 R CB -0.825 29.500 30.300 0.042 0.000 0.861 388 R HN 0.512 nan 8.270 nan 0.000 0.442 389 G N -0.153 108.673 108.800 0.044 0.000 2.479 389 G HA2 -0.311 3.650 3.960 0.002 0.000 0.220 389 G HA3 -0.311 3.650 3.960 0.002 0.000 0.220 389 G C 1.215 176.165 174.900 0.083 0.000 1.115 389 G CA 0.922 46.056 45.100 0.058 0.000 0.757 389 G HN 0.420 nan 8.290 nan 0.000 0.560 390 N N -0.430 118.346 118.700 0.127 0.000 2.336 390 N HA 0.079 4.820 4.740 0.002 0.000 0.189 390 N C 1.818 177.382 175.510 0.090 0.000 1.113 390 N CA -0.175 52.955 53.050 0.133 0.000 0.858 390 N CB -0.038 38.599 38.487 0.250 0.000 0.970 390 N HN 0.159 nan 8.380 nan 0.000 0.471 391 L N 0.739 122.008 121.223 0.076 0.000 2.013 391 L HA -0.094 4.247 4.340 0.002 0.000 0.212 391 L C 2.044 178.938 176.870 0.041 0.000 1.073 391 L CA 2.144 57.018 54.840 0.058 0.000 0.753 391 L CB -1.209 40.879 42.059 0.048 0.000 0.890 391 L HN 0.192 nan 8.230 nan 0.000 0.432 392 A N -0.460 122.380 122.820 0.034 0.000 1.873 392 A HA -0.200 4.121 4.320 0.002 0.000 0.218 392 A C 2.470 180.065 177.584 0.018 0.000 1.193 392 A CA 2.499 54.550 52.037 0.023 0.000 0.629 392 A CB -1.397 17.615 19.000 0.020 0.000 0.826 392 A HN 0.641 nan 8.150 nan 0.000 0.447 393 A N -0.402 122.429 122.820 0.018 0.000 1.933 393 A HA 0.151 4.472 4.320 0.002 0.000 0.218 393 A C 2.499 180.087 177.584 0.007 0.000 1.175 393 A CA 2.173 54.214 52.037 0.007 0.000 0.628 393 A CB -1.007 17.991 19.000 -0.003 0.000 0.814 393 A HN 1.152 nan 8.150 nan 0.000 0.444 394 A N -0.732 122.100 122.820 0.021 0.000 1.933 394 A HA -0.106 4.215 4.320 0.002 0.000 0.218 394 A C 2.176 179.771 177.584 0.019 0.000 1.175 394 A CA 1.761 53.812 52.037 0.024 0.000 0.628 394 A CB -0.503 18.526 19.000 0.048 0.000 0.814 394 A HN 0.521 nan 8.150 nan 0.000 0.444 395 M N -0.495 119.116 119.600 0.019 0.000 2.460 395 M HA -0.092 4.389 4.480 0.002 0.000 0.263 395 M C 1.386 177.692 176.300 0.009 0.000 1.071 395 M CA 0.781 56.090 55.300 0.014 0.000 1.096 395 M CB 0.035 32.644 32.600 0.015 0.000 1.408 395 M HN 0.375 nan 8.290 nan 0.000 0.463 396 Q N -0.701 119.103 119.800 0.006 0.000 2.280 396 Q HA 0.195 4.536 4.340 0.002 0.000 0.201 396 Q C 1.220 177.219 176.000 -0.001 0.000 0.890 396 Q CA 0.785 56.589 55.803 0.002 0.000 0.947 396 Q CB 0.937 29.675 28.738 -0.000 0.000 1.081 396 Q HN 0.683 nan 8.270 nan 0.000 0.502 397 G N 0.910 109.711 108.800 0.001 0.000 2.179 397 G HA2 -0.217 3.744 3.960 0.002 0.000 0.220 397 G HA3 -0.217 3.744 3.960 0.002 0.000 0.220 397 G C 0.286 175.180 174.900 -0.009 0.000 0.990 397 G CA -0.346 44.753 45.100 -0.002 0.000 0.646 397 G HN 0.319 nan 8.290 nan 0.000 0.517 398 L N 1.348 122.562 121.223 -0.014 0.000 2.648 398 L HA 0.513 4.854 4.340 0.002 0.000 0.238 398 L C 0.458 177.308 176.870 -0.033 0.000 1.316 398 L CA -0.491 54.329 54.840 -0.033 0.000 1.241 398 L CB 0.210 42.242 42.059 -0.046 0.000 1.499 398 L HN 0.251 nan 8.230 nan 0.000 0.411 399 L N 1.742 122.957 121.223 -0.013 0.000 2.275 399 L HA 0.790 5.131 4.340 0.002 0.000 0.288 399 L C -0.140 176.738 176.870 0.013 0.000 1.046 399 L CA 0.076 54.924 54.840 0.013 0.000 0.805 399 L CB 1.305 43.380 42.059 0.028 0.000 1.193 399 L HN 0.273 nan 8.230 nan 0.000 0.426 400 A N 6.115 128.965 122.820 0.051 0.000 2.455 400 A HA 0.764 5.085 4.320 0.002 0.000 0.300 400 A C -1.622 176.097 177.584 0.225 0.000 1.040 400 A CA -0.533 51.556 52.037 0.086 0.000 0.697 400 A CB 1.167 20.143 19.000 -0.040 0.000 1.265 400 A HN 0.683 nan 8.150 nan 0.000 0.407 401 L N 3.204 124.531 121.223 0.174 0.000 2.349 401 L HA 0.513 4.854 4.340 0.002 0.000 0.278 401 L C -2.529 174.425 176.870 0.140 0.000 0.996 401 L CA -2.028 52.910 54.840 0.163 0.000 0.825 401 L CB 2.643 44.782 42.059 0.134 0.000 1.243 401 L HN 0.452 nan 8.230 nan 0.000 0.412 402 P HA 0.351 nan 4.420 nan 0.000 0.284 402 P C -1.195 176.191 177.300 0.145 0.000 1.258 402 P CA -0.613 62.490 63.100 0.006 0.000 0.824 402 P CB 1.511 33.012 31.700 -0.332 0.000 1.038 403 L N 2.819 124.130 121.223 0.147 0.000 2.333 403 L HA 0.568 4.909 4.340 0.002 0.000 0.280 403 L C -1.339 175.652 176.870 0.202 0.000 1.004 403 L CA -0.835 54.134 54.840 0.215 0.000 0.820 403 L CB 1.335 43.488 42.059 0.157 0.000 1.247 403 L HN 0.168 nan 8.230 nan 0.000 0.416 404 L N 5.173 126.573 121.223 0.294 0.000 2.296 404 L HA 0.911 5.252 4.340 0.002 0.000 0.286 404 L C -0.630 176.404 176.870 0.275 0.000 1.023 404 L CA -0.061 54.940 54.840 0.269 0.000 0.812 404 L CB 1.405 43.662 42.059 0.331 0.000 1.223 404 L HN 0.762 nan 8.230 nan 0.000 0.421 405 A N 3.325 126.299 122.820 0.256 0.000 2.342 405 A HA 0.966 5.287 4.320 0.002 0.000 0.323 405 A C -0.268 177.489 177.584 0.288 0.000 1.125 405 A CA 0.123 52.304 52.037 0.241 0.000 0.785 405 A CB 1.362 20.474 19.000 0.186 0.000 1.221 405 A HN 0.983 nan 8.150 nan 0.000 0.463 406 G N -0.662 108.278 108.800 0.234 0.000 2.660 406 G HA2 0.520 4.481 3.960 0.002 0.000 0.290 406 G HA3 0.520 4.481 3.960 0.002 0.000 0.290 406 G C -2.120 172.793 174.900 0.021 0.000 1.432 406 G CA -0.415 44.816 45.100 0.218 0.000 0.807 406 G HN 0.926 nan 8.290 nan 0.000 0.485 407 Y N 1.022 121.298 120.300 -0.041 0.000 2.326 407 Y HA 0.509 5.060 4.550 0.002 0.000 0.331 407 Y C -0.818 174.934 175.900 -0.245 0.000 0.962 407 Y CA -0.916 57.115 58.100 -0.115 0.000 1.167 407 Y CB 2.029 40.538 38.460 0.082 0.000 1.148 407 Y HN 0.452 nan 8.280 nan 0.000 0.463 408 D N 6.811 126.798 120.400 -0.687 0.000 2.393 408 D HA 0.071 4.712 4.640 0.002 0.000 0.232 408 D C 1.307 177.318 176.300 -0.481 0.000 1.192 408 D CA -0.115 53.558 54.000 -0.544 0.000 0.882 408 D CB 0.405 40.883 40.800 -0.536 0.000 1.038 408 D HN 0.722 nan 8.370 nan 0.000 0.499 409 I N 1.227 121.590 120.570 -0.345 0.000 2.567 409 I HA -0.163 4.008 4.170 0.002 0.000 0.257 409 I C 0.651 176.806 176.117 0.064 0.000 1.184 409 I CA 0.904 62.106 61.300 -0.163 0.000 1.451 409 I CB -0.272 37.572 38.000 -0.261 0.000 1.089 409 I HN 0.224 nan 8.210 nan 0.000 0.441 410 H N 1.767 120.744 119.070 -0.154 0.000 2.539 410 H HA 0.482 5.039 4.556 0.002 0.000 0.269 410 H C 1.189 176.449 175.328 -0.114 0.000 0.980 410 H CA -0.449 55.538 56.048 -0.101 0.000 1.152 410 H CB -0.382 29.341 29.762 -0.065 0.000 1.407 410 H HN 0.434 nan 8.280 nan 0.000 0.564 411 A N 0.289 123.070 122.820 -0.065 0.000 2.445 411 A HA 0.186 4.507 4.320 0.002 0.000 0.242 411 A C 1.439 178.975 177.584 -0.079 0.000 1.075 411 A CA 0.280 52.248 52.037 -0.114 0.000 0.777 411 A CB 0.422 19.279 19.000 -0.238 0.000 1.013 411 A HN 0.353 nan 8.150 nan 0.000 0.493 412 S N 0.336 115.998 115.700 -0.063 0.000 2.348 412 S HA -0.106 4.365 4.470 0.002 0.000 0.221 412 S C 0.769 175.342 174.600 -0.046 0.000 1.033 412 S CA 1.595 59.768 58.200 -0.044 0.000 1.010 412 S CB -0.204 62.975 63.200 -0.035 0.000 0.891 412 S HN 0.888 nan 8.310 nan 0.000 0.442 413 D N 1.452 121.815 120.400 -0.060 0.000 2.443 413 D HA 0.313 4.954 4.640 0.002 0.000 0.221 413 D C -2.159 174.098 176.300 -0.072 0.000 1.097 413 D CA -2.611 51.359 54.000 -0.050 0.000 0.865 413 D CB 1.343 42.119 40.800 -0.041 0.000 1.034 413 D HN -0.082 nan 8.370 nan 0.000 0.511 414 P HA -0.144 nan 4.420 nan 0.000 0.219 414 P C 1.282 178.597 177.300 0.025 0.000 1.146 414 P CA 0.786 63.889 63.100 0.004 0.000 0.808 414 P CB 0.345 32.099 31.700 0.091 0.000 0.779 415 Q N -0.401 119.403 119.800 0.006 0.000 2.124 415 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 415 Q C 1.483 177.463 176.000 -0.033 0.000 0.977 415 Q CA 1.798 57.606 55.803 0.008 0.000 0.850 415 Q CB -0.601 28.142 28.738 0.009 0.000 0.901 415 Q HN 0.363 nan 8.270 nan 0.000 0.429 416 S N -1.816 113.841 115.700 -0.072 0.000 2.651 416 S HA 0.502 4.973 4.470 0.002 0.000 0.246 416 S C 1.056 175.544 174.600 -0.188 0.000 1.039 416 S CA 0.132 58.273 58.200 -0.098 0.000 1.013 416 S CB 0.825 63.986 63.200 -0.064 0.000 0.861 416 S HN 0.221 nan 8.310 nan 0.000 0.485 417 A N 1.203 123.842 122.820 -0.301 0.000 2.208 417 A HA 0.533 4.854 4.320 0.002 0.000 0.209 417 A C 1.351 178.579 177.584 -0.594 0.000 1.161 417 A CA 0.257 51.956 52.037 -0.564 0.000 0.782 417 A CB -0.848 17.561 19.000 -0.986 0.000 0.816 417 A HN 0.691 nan 8.150 nan 0.000 0.477 418 G N 0.146 108.749 108.800 -0.328 0.000 2.432 418 G HA2 0.429 4.390 3.960 0.002 0.000 0.239 418 G HA3 0.429 4.390 3.960 0.002 0.000 0.239 418 G C -0.118 174.646 174.900 -0.226 0.000 1.291 418 G CA -0.342 44.639 45.100 -0.197 0.000 0.863 418 G HN 0.265 nan 8.290 nan 0.000 0.560 419 R N 1.142 121.511 120.500 -0.219 0.000 2.628 419 R HA 0.463 4.804 4.340 0.002 0.000 0.288 419 R C -0.948 175.366 176.300 0.023 0.000 0.980 419 R CA -0.720 55.264 56.100 -0.194 0.000 0.891 419 R CB 2.184 32.116 30.300 -0.613 0.000 1.188 419 R HN 0.475 nan 8.270 nan 0.000 0.450 420 I N 2.288 122.900 120.570 0.070 0.000 2.466 420 I HA 0.413 4.584 4.170 0.002 0.000 0.289 420 I C -0.582 175.605 176.117 0.117 0.000 1.026 420 I CA -1.056 60.314 61.300 0.115 0.000 1.078 420 I CB 2.389 40.431 38.000 0.070 0.000 1.249 420 I HN 0.091 nan 8.210 nan 0.000 0.429 421 V N 4.549 124.553 119.914 0.149 0.000 2.531 421 V HA 0.485 4.606 4.120 0.002 0.000 0.301 421 V C -0.006 176.063 176.094 -0.042 0.000 1.034 421 V CA -0.578 61.737 62.300 0.026 0.000 0.865 421 V CB 1.917 33.740 31.823 0.000 0.000 0.995 421 V HN 0.852 nan 8.190 nan 0.000 0.424 422 S N 3.643 119.233 115.700 -0.183 0.000 2.638 422 S HA 0.899 5.370 4.470 0.002 0.000 0.298 422 S C -1.035 173.323 174.600 -0.402 0.000 1.111 422 S CA -0.589 57.552 58.200 -0.098 0.000 1.027 422 S CB 1.653 64.842 63.200 -0.018 0.000 1.064 422 S HN 0.370 nan 8.310 nan 0.000 0.525 423 F N 0.412 120.390 119.950 0.046 0.000 2.578 423 F HA 0.479 5.006 4.527 0.002 0.000 0.311 423 F C -0.228 175.588 175.800 0.025 0.000 1.094 423 F CA -0.827 57.199 58.000 0.043 0.000 0.923 423 F CB 1.931 40.930 39.000 -0.003 0.000 1.230 423 F HN 0.772 nan 8.300 nan 0.000 0.450 424 D N 0.793 121.302 120.400 0.182 0.000 2.442 424 D HA 0.538 5.179 4.640 0.002 0.000 0.254 424 D C 0.646 177.017 176.300 0.118 0.000 1.069 424 D CA -0.687 53.379 54.000 0.110 0.000 1.017 424 D CB 1.162 41.989 40.800 0.045 0.000 1.172 424 D HN 0.527 nan 8.370 nan 0.000 0.561 425 A N -0.285 122.586 122.820 0.086 0.000 2.121 425 A HA 0.198 4.519 4.320 0.002 0.000 0.218 425 A C 1.848 179.477 177.584 0.075 0.000 1.154 425 A CA 1.469 53.557 52.037 0.085 0.000 0.679 425 A CB -0.974 18.067 19.000 0.068 0.000 0.795 425 A HN 0.667 nan 8.150 nan 0.000 0.458 426 A N -2.114 120.745 122.820 0.064 0.000 2.308 426 A HA 0.459 4.780 4.320 0.002 0.000 0.217 426 A C 1.602 179.228 177.584 0.070 0.000 1.216 426 A CA 1.018 53.087 52.037 0.054 0.000 0.864 426 A CB -0.587 18.432 19.000 0.031 0.000 0.902 426 A HN 1.734 nan 8.150 nan 0.000 0.499 427 G N -1.506 107.357 108.800 0.105 0.000 2.176 427 G HA2 -0.037 3.924 3.960 0.002 0.000 0.232 427 G HA3 -0.037 3.924 3.960 0.002 0.000 0.232 427 G C 0.731 175.768 174.900 0.229 0.000 0.986 427 G CA 0.094 45.290 45.100 0.159 0.000 0.643 427 G HN 1.404 nan 8.290 nan 0.000 0.522 428 G N 0.452 109.322 108.800 0.117 0.000 2.432 428 G HA2 0.455 4.416 3.960 0.002 0.000 0.239 428 G HA3 0.455 4.416 3.960 0.002 0.000 0.239 428 G C 0.498 175.425 174.900 0.045 0.000 1.291 428 G CA 0.422 45.518 45.100 -0.006 0.000 0.863 428 G HN 1.077 nan 8.290 nan 0.000 0.560 429 W N 1.224 122.423 121.300 -0.167 0.000 2.950 429 W HA 0.645 5.307 4.660 0.002 0.000 0.340 429 W C -1.276 175.046 176.519 -0.327 0.000 1.139 429 W CA -1.598 55.481 57.345 -0.444 0.000 1.188 429 W CB 1.484 30.604 29.460 -0.567 0.000 1.426 429 W HN 0.482 nan 8.180 nan 0.000 0.531 430 N N 1.477 120.104 118.700 -0.122 0.000 2.454 430 N HA 0.397 5.138 4.740 0.002 0.000 0.291 430 N C -1.550 173.977 175.510 0.028 0.000 1.079 430 N CA -0.515 52.487 53.050 -0.080 0.000 0.893 430 N CB 1.794 40.193 38.487 -0.146 0.000 1.512 430 N HN 0.446 nan 8.380 nan 0.000 0.497 431 I N 1.931 122.590 120.570 0.147 0.000 2.421 431 I HA 0.099 4.270 4.170 0.002 0.000 0.291 431 I C 0.557 176.689 176.117 0.025 0.000 1.089 431 I CA -0.292 61.077 61.300 0.115 0.000 1.354 431 I CB 0.455 38.560 38.000 0.177 0.000 1.413 431 I HN 0.551 nan 8.210 nan 0.000 0.513 432 E N 6.098 126.296 120.200 -0.005 0.000 2.376 432 E HA 0.005 4.356 4.350 0.002 0.000 0.266 432 E C 0.152 176.715 176.600 -0.062 0.000 1.009 432 E CA 0.565 56.931 56.400 -0.056 0.000 0.902 432 E CB 0.638 30.294 29.700 -0.074 0.000 0.972 432 E HN 0.529 nan 8.360 nan 0.000 0.439 433 E N 3.135 123.283 120.200 -0.087 0.000 2.526 433 E HA 0.076 4.427 4.350 0.002 0.000 0.208 433 E C 0.163 176.704 176.600 -0.098 0.000 0.997 433 E CA 0.046 56.403 56.400 -0.071 0.000 0.961 433 E CB 0.525 30.194 29.700 -0.052 0.000 1.030 433 E HN 0.565 nan 8.360 nan 0.000 0.483 434 E N -0.079 120.011 120.200 -0.184 0.000 2.481 434 E HA 0.115 4.466 4.350 0.002 0.000 0.198 434 E C 0.948 177.320 176.600 -0.380 0.000 1.027 434 E CA 0.306 56.552 56.400 -0.257 0.000 0.900 434 E CB 1.027 30.516 29.700 -0.351 0.000 0.993 434 E HN 0.330 nan 8.360 nan 0.000 0.482 435 G N 1.310 109.933 108.800 -0.296 0.000 2.254 435 G HA2 -0.266 3.695 3.960 0.002 0.000 0.225 435 G HA3 -0.266 3.695 3.960 0.002 0.000 0.225 435 G C -0.122 174.603 174.900 -0.291 0.000 1.003 435 G CA 0.343 45.291 45.100 -0.253 0.000 0.622 435 G HN 0.308 nan 8.290 nan 0.000 0.507 436 Y N -1.490 118.612 120.300 -0.330 0.000 2.638 436 Y HA 0.874 5.425 4.550 0.001 0.000 0.335 436 Y C -0.722 175.113 175.900 -0.109 0.000 1.155 436 Y CA -1.180 56.792 58.100 -0.214 0.000 1.046 436 Y CB 1.049 39.329 38.460 -0.300 0.000 1.303 436 Y HN 0.470 nan 8.280 nan 0.000 0.460 437 Q N 1.417 121.322 119.800 0.175 0.000 2.575 437 Q HA 0.878 5.219 4.340 0.002 0.000 0.290 437 Q C -2.101 173.988 176.000 0.147 0.000 0.963 437 Q CA -0.157 55.714 55.803 0.114 0.000 0.783 437 Q CB 2.542 31.299 28.738 0.032 0.000 1.467 437 Q HN 1.415 nan 8.270 nan 0.000 0.402 438 A N 0.771 123.658 122.820 0.113 0.000 2.594 438 A HA 0.839 5.160 4.320 0.002 0.000 0.295 438 A C -1.736 175.895 177.584 0.077 0.000 1.071 438 A CA -0.247 51.849 52.037 0.099 0.000 0.685 438 A CB 1.836 20.895 19.000 0.099 0.000 1.285 438 A HN 0.798 nan 8.150 nan 0.000 0.405 439 V N 0.597 120.557 119.914 0.077 0.000 3.007 439 V HA 0.929 5.050 4.120 0.002 0.000 0.311 439 V C 0.292 176.424 176.094 0.064 0.000 1.120 439 V CA 1.101 63.443 62.300 0.070 0.000 0.980 439 V CB 1.847 33.722 31.823 0.087 0.000 1.033 439 V HN 2.884 nan 8.190 nan 0.000 0.429 440 G N 3.272 112.105 108.800 0.054 0.000 2.462 440 G HA2 -0.016 3.945 3.960 0.002 0.000 0.685 440 G HA3 -0.016 3.945 3.960 0.002 0.000 0.685 440 G C 0.600 175.529 174.900 0.047 0.000 1.295 440 G CA 0.388 45.519 45.100 0.052 0.000 0.941 440 G HN 2.022 nan 8.290 nan 0.000 0.554 441 S N -1.276 114.457 115.700 0.054 0.000 2.440 441 S HA 0.146 4.617 4.470 0.002 0.000 0.238 441 S C 2.028 176.693 174.600 0.108 0.000 1.010 441 S CA 1.989 60.228 58.200 0.065 0.000 0.972 441 S CB 0.004 63.243 63.200 0.065 0.000 0.774 441 S HN 2.160 nan 8.310 nan 0.000 0.501 442 G N 0.943 109.820 108.800 0.129 0.000 3.393 442 G HA2 0.267 4.228 3.960 0.002 0.000 0.255 442 G HA3 0.267 4.228 3.960 0.002 0.000 0.255 442 G C 1.208 176.198 174.900 0.152 0.000 1.097 442 G CA 0.305 45.551 45.100 0.243 0.000 0.780 442 G HN 0.622 nan 8.290 nan 0.000 0.540 443 S N 0.436 116.167 115.700 0.051 0.000 2.399 443 S HA -0.081 4.390 4.470 0.002 0.000 0.231 443 S C 2.174 176.761 174.600 -0.022 0.000 1.022 443 S CA 0.672 58.891 58.200 0.031 0.000 0.983 443 S CB -0.210 63.006 63.200 0.027 0.000 0.803 443 S HN 0.106 nan 8.310 nan 0.000 0.480 444 L N 0.717 121.844 121.223 -0.160 0.000 1.994 444 L HA 0.079 4.420 4.340 0.002 0.000 0.208 444 L C 2.358 179.103 176.870 -0.209 0.000 1.071 444 L CA 1.671 56.352 54.840 -0.264 0.000 0.745 444 L CB -1.207 40.553 42.059 -0.499 0.000 0.892 444 L HN 0.263 nan 8.230 nan 0.000 0.431 445 F N -0.683 119.281 119.950 0.023 0.000 2.171 445 F HA -0.169 4.358 4.527 0.001 0.000 0.300 445 F C 2.455 178.265 175.800 0.017 0.000 1.090 445 F CA 1.004 59.014 58.000 0.018 0.000 1.293 445 F CB -1.426 37.581 39.000 0.010 0.000 1.013 445 F HN 0.075 nan 8.300 nan 0.000 0.486 446 A N 0.053 122.983 122.820 0.184 0.000 1.898 446 A HA -0.178 4.143 4.320 0.002 0.000 0.216 446 A C 2.262 179.870 177.584 0.040 0.000 1.181 446 A CA 1.563 53.663 52.037 0.105 0.000 0.620 446 A CB -0.597 18.460 19.000 0.095 0.000 0.819 446 A HN 0.318 nan 8.150 nan 0.000 0.442 447 K N -0.256 120.177 120.400 0.055 0.000 2.097 447 K HA -0.030 4.291 4.320 0.002 0.000 0.205 447 K C 2.245 178.869 176.600 0.040 0.000 1.050 447 K CA 1.327 57.660 56.287 0.078 0.000 0.938 447 K CB -0.126 32.470 32.500 0.161 0.000 0.718 447 K HN 0.406 nan 8.250 nan 0.000 0.442 448 S N 0.410 116.139 115.700 0.049 0.000 2.428 448 S HA -0.103 4.368 4.470 0.002 0.000 0.230 448 S C 1.952 176.573 174.600 0.035 0.000 1.014 448 S CA 1.064 59.296 58.200 0.053 0.000 0.957 448 S CB -0.046 63.196 63.200 0.069 0.000 0.784 448 S HN 0.288 nan 8.310 nan 0.000 0.499 449 S N 1.392 117.109 115.700 0.029 0.000 2.357 449 S HA 0.029 4.500 4.470 0.002 0.000 0.221 449 S C 1.911 176.470 174.600 -0.068 0.000 1.031 449 S CA 0.939 59.145 58.200 0.011 0.000 0.982 449 S CB -0.295 62.931 63.200 0.044 0.000 0.853 449 S HN 0.434 nan 8.310 nan 0.000 0.458 450 M N 1.021 120.503 119.600 -0.197 0.000 2.213 450 M HA -0.086 4.395 4.480 0.002 0.000 0.263 450 M C 2.306 178.358 176.300 -0.414 0.000 1.062 450 M CA 1.372 56.416 55.300 -0.426 0.000 1.105 450 M CB -0.367 31.696 32.600 -0.894 0.000 1.385 450 M HN 0.307 nan 8.290 nan 0.000 0.417 451 K N 0.558 120.803 120.400 -0.258 0.000 2.113 451 K HA -0.194 4.127 4.320 0.002 0.000 0.208 451 K C 1.775 178.413 176.600 0.064 0.000 1.047 451 K CA 1.302 57.611 56.287 0.038 0.000 0.928 451 K CB 0.161 32.730 32.500 0.115 0.000 0.716 451 K HN 0.161 nan 8.250 nan 0.000 0.446 452 K N 0.030 120.445 120.400 0.025 0.000 2.262 452 K HA 0.050 4.371 4.320 0.002 0.000 0.200 452 K C 1.910 178.534 176.600 0.039 0.000 1.049 452 K CA 0.559 56.870 56.287 0.041 0.000 0.979 452 K CB 0.310 32.829 32.500 0.032 0.000 0.773 452 K HN 0.241 nan 8.250 nan 0.000 0.474 453 L N -0.660 120.577 121.223 0.025 0.000 2.513 453 L HA 0.052 4.393 4.340 0.002 0.000 0.222 453 L C 2.061 178.971 176.870 0.067 0.000 1.096 453 L CA 0.114 54.971 54.840 0.029 0.000 0.857 453 L CB -0.258 41.806 42.059 0.009 0.000 1.026 453 L HN -0.007 nan 8.230 nan 0.000 0.469 454 Y N 1.742 122.014 120.300 -0.047 0.000 2.315 454 Y HA -0.277 4.274 4.550 0.002 0.000 0.288 454 Y C 2.794 178.722 175.900 0.046 0.000 1.154 454 Y CA 1.252 59.354 58.100 0.004 0.000 1.229 454 Y CB -0.216 38.281 38.460 0.062 0.000 0.980 454 Y HN 0.264 nan 8.280 nan 0.000 0.540 455 S N -0.817 114.882 115.700 -0.002 0.000 2.469 455 S HA -0.214 4.257 4.470 0.002 0.000 0.238 455 S C 1.531 176.071 174.600 -0.100 0.000 0.998 455 S CA 1.223 59.383 58.200 -0.068 0.000 0.957 455 S CB -0.478 62.727 63.200 0.008 0.000 0.764 455 S HN 0.678 nan 8.310 nan 0.000 0.514 456 Q N 0.628 120.379 119.800 -0.081 0.000 2.451 456 Q HA 0.216 4.557 4.340 0.002 0.000 0.206 456 Q C -0.359 175.584 176.000 -0.095 0.000 0.947 456 Q CA 0.080 55.842 55.803 -0.068 0.000 0.937 456 Q CB 0.164 28.879 28.738 -0.039 0.000 1.025 456 Q HN 0.407 nan 8.270 nan 0.000 0.511 457 V N 1.871 121.683 119.914 -0.171 0.000 2.427 457 V HA 0.043 4.164 4.120 0.002 0.000 0.268 457 V C 1.002 177.024 176.094 -0.121 0.000 1.046 457 V CA 0.751 62.960 62.300 -0.151 0.000 0.970 457 V CB 0.942 32.640 31.823 -0.209 0.000 1.001 457 V HN 0.359 nan 8.190 nan 0.000 0.476 458 T N -0.847 113.676 114.554 -0.052 0.000 3.041 458 T HA 0.268 4.619 4.350 0.002 0.000 0.276 458 T C -0.011 174.709 174.700 0.034 0.000 0.948 458 T CA 0.248 62.339 62.100 -0.015 0.000 0.885 458 T CB 0.333 69.187 68.868 -0.024 0.000 1.175 458 T HN 0.697 nan 8.240 nan 0.000 0.529 459 D N -0.846 119.557 120.400 0.006 0.000 2.713 459 D HA 0.405 5.046 4.640 0.002 0.000 0.306 459 D C 1.282 177.359 176.300 -0.372 0.000 1.299 459 D CA -0.198 53.788 54.000 -0.023 0.000 0.823 459 D CB 0.591 41.368 40.800 -0.039 0.000 1.353 459 D HN -0.023 nan 8.370 nan 0.000 0.447 460 G N -0.504 107.863 108.800 -0.722 0.000 2.442 460 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 460 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 460 G C 0.957 175.533 174.900 -0.540 0.000 1.141 460 G CA 1.085 45.440 45.100 -1.242 0.000 0.763 460 G HN 0.563 nan 8.290 nan 0.000 0.554 461 D N 0.694 120.915 120.400 -0.299 0.000 2.084 461 D HA -0.124 4.517 4.640 0.002 0.000 0.196 461 D C 2.999 179.212 176.300 -0.145 0.000 0.985 461 D CA 1.639 55.533 54.000 -0.176 0.000 0.826 461 D CB -0.132 40.597 40.800 -0.118 0.000 0.978 461 D HN 0.409 nan 8.370 nan 0.000 0.456 462 S N -0.281 115.339 115.700 -0.133 0.000 2.402 462 S HA -0.048 4.423 4.470 0.002 0.000 0.229 462 S C 2.246 176.802 174.600 -0.073 0.000 1.021 462 S CA 1.279 59.427 58.200 -0.088 0.000 0.974 462 S CB -0.772 62.385 63.200 -0.072 0.000 0.800 462 S HN 0.242 nan 8.310 nan 0.000 0.484 463 G N 2.164 110.896 108.800 -0.113 0.000 2.446 463 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 463 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 463 G C 1.370 176.265 174.900 -0.008 0.000 1.168 463 G CA 1.074 46.159 45.100 -0.025 0.000 0.771 463 G HN 0.477 nan 8.290 nan 0.000 0.551 464 L N 0.607 121.783 121.223 -0.078 0.000 2.046 464 L HA 0.076 4.417 4.340 0.002 0.000 0.208 464 L C 2.727 179.587 176.870 -0.016 0.000 1.077 464 L CA 2.222 57.040 54.840 -0.036 0.000 0.747 464 L CB -0.593 41.425 42.059 -0.068 0.000 0.896 464 L HN 0.262 nan 8.230 nan 0.000 0.432 465 R N -1.030 119.449 120.500 -0.035 0.000 2.073 465 R HA -0.138 4.203 4.340 0.002 0.000 0.234 465 R C 2.088 178.386 176.300 -0.005 0.000 1.134 465 R CA 1.989 58.073 56.100 -0.027 0.000 0.952 465 R CB -0.384 29.890 30.300 -0.042 0.000 0.850 465 R HN 0.343 nan 8.270 nan 0.000 0.433 466 V N 1.155 121.073 119.914 0.007 0.000 2.343 466 V HA -0.242 3.879 4.120 0.002 0.000 0.247 466 V C 2.496 178.614 176.094 0.040 0.000 1.051 466 V CA 1.918 64.234 62.300 0.026 0.000 1.036 466 V CB -0.725 31.130 31.823 0.053 0.000 0.654 466 V HN 0.570 nan 8.190 nan 0.000 0.451 467 A N -0.266 122.587 122.820 0.055 0.000 1.877 467 A HA -0.160 4.161 4.320 0.002 0.000 0.216 467 A C 2.378 180.002 177.584 0.066 0.000 1.186 467 A CA 2.091 54.167 52.037 0.066 0.000 0.620 467 A CB -0.677 18.371 19.000 0.080 0.000 0.822 467 A HN 0.342 nan 8.150 nan 0.000 0.443 468 V N -0.058 119.890 119.914 0.057 0.000 2.427 468 V HA -0.244 3.877 4.120 0.002 0.000 0.248 468 V C 2.482 178.637 176.094 0.101 0.000 1.051 468 V CA 2.272 64.617 62.300 0.076 0.000 1.048 468 V CB -0.660 31.195 31.823 0.053 0.000 0.666 468 V HN 0.782 nan 8.190 nan 0.000 0.456 469 E N 0.196 120.434 120.200 0.064 0.000 2.150 469 E HA -0.160 4.191 4.350 0.002 0.000 0.193 469 E C 2.221 178.896 176.600 0.124 0.000 0.985 469 E CA 1.093 57.538 56.400 0.074 0.000 0.814 469 E CB -0.190 29.515 29.700 0.010 0.000 0.752 469 E HN 0.570 nan 8.360 nan 0.000 0.466 470 A N 0.724 123.594 122.820 0.084 0.000 1.902 470 A HA -0.148 4.173 4.320 0.002 0.000 0.217 470 A C 2.032 179.679 177.584 0.105 0.000 1.181 470 A CA 0.923 53.006 52.037 0.076 0.000 0.623 470 A CB -0.480 18.540 19.000 0.033 0.000 0.818 470 A HN 0.296 nan 8.150 nan 0.000 0.443 471 L N -1.810 119.480 121.223 0.111 0.000 2.046 471 L HA -0.125 4.216 4.340 0.002 0.000 0.208 471 L C 2.301 179.238 176.870 0.110 0.000 1.077 471 L CA 1.820 56.723 54.840 0.104 0.000 0.747 471 L CB -1.417 40.703 42.059 0.102 0.000 0.896 471 L HN 0.601 nan 8.230 nan 0.000 0.432 472 Y N 0.557 120.875 120.300 0.029 0.000 2.128 472 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 472 Y C 2.424 178.325 175.900 0.002 0.000 1.154 472 Y CA 1.977 60.088 58.100 0.017 0.000 1.149 472 Y CB -0.070 38.402 38.460 0.020 0.000 0.976 472 Y HN 0.260 nan 8.280 nan 0.000 0.505 473 D N -0.150 120.359 120.400 0.181 0.000 2.144 473 D HA -0.168 4.473 4.640 0.002 0.000 0.199 473 D C 2.228 178.520 176.300 -0.013 0.000 0.984 473 D CA 1.284 55.333 54.000 0.082 0.000 0.834 473 D CB -0.401 40.473 40.800 0.123 0.000 0.955 473 D HN 0.498 nan 8.370 nan 0.000 0.465 474 A N 1.170 124.016 122.820 0.042 0.000 1.877 474 A HA -0.065 4.256 4.320 0.002 0.000 0.216 474 A C 2.337 179.882 177.584 -0.066 0.000 1.186 474 A CA 2.161 54.237 52.037 0.065 0.000 0.620 474 A CB -0.645 18.424 19.000 0.115 0.000 0.822 474 A HN 0.236 nan 8.150 nan 0.000 0.443 475 A N -0.432 122.320 122.820 -0.113 0.000 1.969 475 A HA -0.162 4.159 4.320 0.002 0.000 0.218 475 A C 1.835 179.268 177.584 -0.252 0.000 1.169 475 A CA 2.021 53.954 52.037 -0.173 0.000 0.635 475 A CB -0.597 18.282 19.000 -0.202 0.000 0.810 475 A HN 0.477 nan 8.150 nan 0.000 0.445 476 D N -0.217 119.992 120.400 -0.318 0.000 2.178 476 D HA -0.112 4.529 4.640 0.002 0.000 0.201 476 D C 0.851 176.967 176.300 -0.307 0.000 0.980 476 D CA 1.387 55.202 54.000 -0.309 0.000 0.842 476 D CB -0.037 40.606 40.800 -0.262 0.000 0.948 476 D HN 0.410 nan 8.370 nan 0.000 0.472 477 D N -0.951 119.182 120.400 -0.444 0.000 2.417 477 D HA 0.050 4.691 4.640 0.002 0.000 0.207 477 D C -0.374 175.543 176.300 -0.638 0.000 1.075 477 D CA 0.068 53.630 54.000 -0.730 0.000 0.851 477 D CB 0.570 40.478 40.800 -1.487 0.000 0.976 477 D HN 0.178 nan 8.370 nan 0.000 0.505 478 D N -0.055 120.140 120.400 -0.342 0.000 2.505 478 D HA 0.074 4.715 4.640 0.002 0.000 0.250 478 D C 1.141 177.402 176.300 -0.065 0.000 1.164 478 D CA -0.436 53.511 54.000 -0.090 0.000 0.870 478 D CB 1.490 42.353 40.800 0.105 0.000 1.160 478 D HN -0.190 nan 8.370 nan 0.000 0.549 479 S N 2.502 118.174 115.700 -0.048 0.000 2.474 479 S HA -0.087 4.384 4.470 0.002 0.000 0.235 479 S C 1.742 176.327 174.600 -0.026 0.000 0.997 479 S CA 0.652 58.825 58.200 -0.046 0.000 0.949 479 S CB -0.085 63.093 63.200 -0.036 0.000 0.766 479 S HN 0.437 nan 8.310 nan 0.000 0.517 480 A N 0.664 123.483 122.820 -0.003 0.000 2.238 480 A HA 0.342 4.663 4.320 0.002 0.000 0.208 480 A C 0.866 178.452 177.584 0.004 0.000 1.177 480 A CA 0.242 52.282 52.037 0.005 0.000 0.804 480 A CB -0.254 18.759 19.000 0.022 0.000 0.823 480 A HN 0.447 nan 8.150 nan 0.000 0.482 481 T N 0.237 114.788 114.554 -0.005 0.000 2.797 481 T HA 0.539 4.890 4.350 0.002 0.000 0.279 481 T C 0.237 174.912 174.700 -0.040 0.000 0.991 481 T CA -0.032 62.063 62.100 -0.008 0.000 0.979 481 T CB 1.597 70.472 68.868 0.012 0.000 0.943 481 T HN 0.306 nan 8.240 nan 0.000 0.444 482 G N 1.351 110.129 108.800 -0.037 0.000 2.338 482 G HA2 0.573 4.534 3.960 0.002 0.000 0.298 482 G HA3 0.573 4.534 3.960 0.002 0.000 0.298 482 G C 0.352 175.211 174.900 -0.068 0.000 1.140 482 G CA -0.608 44.457 45.100 -0.057 0.000 0.860 482 G HN 0.866 nan 8.290 nan 0.000 0.470 483 G N 1.330 110.067 108.800 -0.106 0.000 2.557 483 G HA2 0.583 4.544 3.960 0.002 0.000 0.292 483 G HA3 0.583 4.544 3.960 0.002 0.000 0.292 483 G C -2.430 172.427 174.900 -0.071 0.000 1.237 483 G CA -1.126 43.906 45.100 -0.114 0.000 0.978 483 G HN 0.523 nan 8.290 nan 0.000 0.498 484 P HA 0.110 nan 4.420 nan 0.000 0.264 484 P C -0.822 176.347 177.300 -0.218 0.000 1.193 484 P CA 0.076 63.124 63.100 -0.086 0.000 0.763 484 P CB 0.744 32.547 31.700 0.171 0.000 0.810 485 D N 3.458 123.600 120.400 -0.430 0.000 2.467 485 D HA 0.097 4.737 4.640 0.002 0.000 0.220 485 D C 0.648 176.721 176.300 -0.378 0.000 1.103 485 D CA -0.337 53.473 54.000 -0.316 0.000 0.886 485 D CB 0.511 41.163 40.800 -0.247 0.000 1.025 485 D HN -0.016 nan 8.370 nan 0.000 0.514 486 L N 3.790 124.899 121.223 -0.191 0.000 2.217 486 L HA -0.057 4.284 4.340 0.002 0.000 0.211 486 L C 2.364 179.210 176.870 -0.041 0.000 1.107 486 L CA 0.747 55.545 54.840 -0.070 0.000 0.783 486 L CB -0.463 41.616 42.059 0.034 0.000 0.919 486 L HN 0.336 nan 8.230 nan 0.000 0.442 487 V N -0.612 119.269 119.914 -0.056 0.000 2.307 487 V HA -0.231 3.890 4.120 0.002 0.000 0.245 487 V C 2.509 178.580 176.094 -0.038 0.000 1.045 487 V CA 1.624 63.904 62.300 -0.033 0.000 1.024 487 V CB -0.447 31.356 31.823 -0.033 0.000 0.651 487 V HN 0.394 nan 8.190 nan 0.000 0.449 488 R N -0.255 120.202 120.500 -0.071 0.000 2.246 488 R HA 0.212 4.553 4.340 0.002 0.000 0.199 488 R C 1.459 177.725 176.300 -0.057 0.000 0.984 488 R CA 0.668 56.732 56.100 -0.061 0.000 1.015 488 R CB 0.087 30.343 30.300 -0.073 0.000 0.930 488 R HN 0.592 nan 8.270 nan 0.000 0.475 489 G N 1.982 110.717 108.800 -0.108 0.000 2.256 489 G HA2 -0.247 3.714 3.960 0.002 0.000 0.272 489 G HA3 -0.247 3.714 3.960 0.002 0.000 0.272 489 G C -0.125 174.713 174.900 -0.103 0.000 1.076 489 G CA -0.119 44.963 45.100 -0.030 0.000 0.882 489 G HN 0.215 nan 8.290 nan 0.000 0.497 490 I N -0.467 119.850 120.570 -0.421 0.000 2.433 490 I HA 0.720 4.891 4.170 0.002 0.000 0.292 490 I C 0.032 175.801 176.117 -0.579 0.000 1.001 490 I CA -1.012 60.121 61.300 -0.279 0.000 1.119 490 I CB 1.257 39.161 38.000 -0.161 0.000 1.289 490 I HN 0.020 nan 8.210 nan 0.000 0.438 491 F N 5.070 125.027 119.950 0.012 0.000 2.611 491 F HA 0.583 5.111 4.527 0.002 0.000 0.324 491 F C -2.283 173.525 175.800 0.014 0.000 1.061 491 F CA -2.484 55.526 58.000 0.018 0.000 0.954 491 F CB 0.943 39.955 39.000 0.020 0.000 1.301 491 F HN 0.183 nan 8.300 nan 0.000 0.482 492 P HA 0.091 nan 4.420 nan 0.000 0.267 492 P C -0.506 176.858 177.300 0.106 0.000 1.201 492 P CA -0.120 63.052 63.100 0.121 0.000 0.775 492 P CB 0.365 32.135 31.700 0.118 0.000 0.854 493 T N -1.164 113.423 114.554 0.056 0.000 2.929 493 T HA 0.807 5.158 4.350 0.002 0.000 0.284 493 T C -0.560 174.156 174.700 0.028 0.000 1.014 493 T CA -0.783 61.338 62.100 0.035 0.000 1.051 493 T CB 1.480 70.348 68.868 -0.000 0.000 1.028 493 T HN 0.461 nan 8.240 nan 0.000 0.485 494 A N 1.237 124.073 122.820 0.026 0.000 2.572 494 A HA 0.753 5.074 4.320 0.002 0.000 0.295 494 A C -1.181 176.424 177.584 0.035 0.000 1.072 494 A CA -0.815 51.242 52.037 0.034 0.000 0.691 494 A CB 1.858 20.881 19.000 0.037 0.000 1.291 494 A HN 0.900 nan 8.150 nan 0.000 0.404 495 V N 2.248 122.193 119.914 0.053 0.000 2.656 495 V HA 0.507 4.628 4.120 0.002 0.000 0.307 495 V C -0.564 175.582 176.094 0.087 0.000 1.051 495 V CA -0.361 61.976 62.300 0.062 0.000 0.893 495 V CB 1.782 33.648 31.823 0.071 0.000 0.999 495 V HN 0.766 nan 8.190 nan 0.000 0.426 496 I N 5.135 125.754 120.570 0.082 0.000 2.441 496 I HA 0.550 4.721 4.170 0.002 0.000 0.295 496 I C -0.871 175.313 176.117 0.112 0.000 0.994 496 I CA -0.542 60.834 61.300 0.127 0.000 1.144 496 I CB 1.969 40.031 38.000 0.104 0.000 1.314 496 I HN 0.452 nan 8.210 nan 0.000 0.445 497 I N 5.512 126.173 120.570 0.152 0.000 2.498 497 I HA 0.404 4.575 4.170 0.002 0.000 0.290 497 I C -1.055 175.092 176.117 0.049 0.000 1.032 497 I CA -0.489 60.870 61.300 0.100 0.000 1.073 497 I CB 1.947 40.041 38.000 0.156 0.000 1.251 497 I HN 0.555 nan 8.210 nan 0.000 0.426 498 D N 4.403 124.724 120.400 -0.131 0.000 2.921 498 D HA 0.405 5.046 4.640 0.002 0.000 0.329 498 D C 0.575 176.367 176.300 -0.845 0.000 1.293 498 D CA -0.447 53.270 54.000 -0.473 0.000 0.964 498 D CB 0.858 41.559 40.800 -0.164 0.000 1.435 498 D HN 0.373 nan 8.370 nan 0.000 0.548 499 A N -0.168 122.092 122.820 -0.934 0.000 1.940 499 A HA -0.180 4.141 4.320 0.002 0.000 0.219 499 A C 1.493 179.056 177.584 -0.034 0.000 1.176 499 A CA 2.064 53.810 52.037 -0.484 0.000 0.631 499 A CB -0.915 17.985 19.000 -0.166 0.000 0.814 499 A HN 0.555 nan 8.150 nan 0.000 0.446 500 D N -0.823 119.523 120.400 -0.091 0.000 2.144 500 D HA 0.241 4.882 4.640 0.002 0.000 0.199 500 D C 1.221 177.442 176.300 -0.132 0.000 0.984 500 D CA 1.678 55.648 54.000 -0.051 0.000 0.834 500 D CB -0.116 40.653 40.800 -0.053 0.000 0.955 500 D HN 0.659 nan 8.370 nan 0.000 0.465 501 G N -0.799 107.863 108.800 -0.229 0.000 2.359 501 G HA2 0.323 4.284 3.960 0.002 0.000 0.303 501 G HA3 0.323 4.284 3.960 0.002 0.000 0.303 501 G C -1.393 173.349 174.900 -0.264 0.000 1.293 501 G CA -0.302 44.492 45.100 -0.509 0.000 0.964 501 G HN 0.308 nan 8.290 nan 0.000 0.531 502 A N -0.703 121.968 122.820 -0.249 0.000 2.366 502 A HA 0.834 5.155 4.320 0.002 0.000 0.272 502 A C 0.569 178.118 177.584 -0.057 0.000 1.135 502 A CA 0.328 52.317 52.037 -0.080 0.000 0.804 502 A CB 0.467 19.453 19.000 -0.024 0.000 1.064 502 A HN 2.341 nan 8.150 nan 0.000 0.499 503 V N 0.136 120.040 119.914 -0.017 0.000 2.925 503 V HA 0.536 4.657 4.120 0.002 0.000 0.311 503 V C -0.824 175.278 176.094 0.013 0.000 1.104 503 V CA -1.182 61.112 62.300 -0.008 0.000 0.954 503 V CB 1.973 33.786 31.823 -0.017 0.000 1.022 503 V HN 0.733 nan 8.190 nan 0.000 0.427 504 D N 2.307 122.716 120.400 0.015 0.000 2.389 504 D HA 0.334 4.975 4.640 0.002 0.000 0.247 504 D C -0.001 176.305 176.300 0.011 0.000 1.128 504 D CA 0.226 54.237 54.000 0.020 0.000 0.884 504 D CB 2.020 42.834 40.800 0.023 0.000 1.194 504 D HN 0.540 nan 8.370 nan 0.000 0.441 505 V N 4.831 124.752 119.914 0.011 0.000 2.530 505 V HA 0.131 4.252 4.120 0.002 0.000 0.282 505 V C -1.850 174.239 176.094 -0.008 0.000 1.048 505 V CA -1.309 60.990 62.300 -0.002 0.000 0.997 505 V CB 0.825 32.647 31.823 -0.002 0.000 0.987 505 V HN 0.411 nan 8.190 nan 0.000 0.477 506 P HA 0.066 nan 4.420 nan 0.000 0.267 506 P C 0.904 178.179 177.300 -0.043 0.000 1.205 506 P CA 0.003 63.089 63.100 -0.025 0.000 0.765 506 P CB 0.581 32.261 31.700 -0.032 0.000 0.828 507 E N 2.620 122.802 120.200 -0.031 0.000 2.114 507 E HA -0.277 4.074 4.350 0.002 0.000 0.199 507 E C 1.518 178.018 176.600 -0.167 0.000 1.008 507 E CA 2.050 58.419 56.400 -0.053 0.000 0.810 507 E CB -0.131 29.577 29.700 0.014 0.000 0.739 507 E HN 0.520 nan 8.360 nan 0.000 0.456 508 S N 0.164 115.786 115.700 -0.129 0.000 2.400 508 S HA -0.217 4.254 4.470 0.002 0.000 0.232 508 S C 2.082 176.570 174.600 -0.186 0.000 1.025 508 S CA 1.256 59.359 58.200 -0.162 0.000 0.993 508 S CB -0.350 62.795 63.200 -0.093 0.000 0.808 508 S HN 0.278 nan 8.310 nan 0.000 0.478 509 R N 0.700 121.116 120.500 -0.140 0.000 2.090 509 R HA 0.221 4.562 4.340 0.002 0.000 0.228 509 R C 2.217 178.425 176.300 -0.153 0.000 1.110 509 R CA 1.217 57.243 56.100 -0.124 0.000 0.973 509 R CB -0.333 29.917 30.300 -0.084 0.000 0.869 509 R HN 0.504 nan 8.270 nan 0.000 0.440 510 I N 0.506 120.972 120.570 -0.173 0.000 2.315 510 I HA -0.192 3.979 4.170 0.002 0.000 0.248 510 I C 2.449 178.369 176.117 -0.329 0.000 1.117 510 I CA 1.118 62.319 61.300 -0.165 0.000 1.404 510 I CB -0.268 37.684 38.000 -0.080 0.000 1.071 510 I HN 0.247 nan 8.210 nan 0.000 0.419 511 A N 0.340 122.751 122.820 -0.682 0.000 1.902 511 A HA -0.276 4.045 4.320 0.002 0.000 0.217 511 A C 2.326 179.656 177.584 -0.423 0.000 1.181 511 A CA 2.008 53.362 52.037 -1.138 0.000 0.623 511 A CB -0.641 17.577 19.000 -1.303 0.000 0.818 511 A HN 0.507 nan 8.150 nan 0.000 0.443 512 E N -0.643 119.391 120.200 -0.276 0.000 2.051 512 E HA -0.192 4.159 4.350 0.002 0.000 0.192 512 E C 1.816 178.351 176.600 -0.107 0.000 0.991 512 E CA 1.169 57.480 56.400 -0.148 0.000 0.799 512 E CB -0.161 29.467 29.700 -0.120 0.000 0.748 512 E HN 0.350 nan 8.360 nan 0.000 0.449 513 L N 1.046 122.204 121.223 -0.108 0.000 2.012 513 L HA -0.160 4.181 4.340 0.002 0.000 0.210 513 L C 2.510 179.345 176.870 -0.058 0.000 1.073 513 L CA 2.057 56.852 54.840 -0.075 0.000 0.748 513 L CB -1.421 40.601 42.059 -0.061 0.000 0.891 513 L HN 0.236 nan 8.230 nan 0.000 0.431 514 A N -0.797 122.009 122.820 -0.023 0.000 1.883 514 A HA -0.240 4.081 4.320 0.002 0.000 0.217 514 A C 2.492 180.086 177.584 0.018 0.000 1.186 514 A CA 1.768 53.841 52.037 0.059 0.000 0.624 514 A CB -0.478 18.687 19.000 0.276 0.000 0.822 514 A HN 0.353 nan 8.150 nan 0.000 0.444 515 R N -0.642 119.871 120.500 0.022 0.000 2.081 515 R HA -0.076 4.265 4.340 0.002 0.000 0.235 515 R C 2.488 178.767 176.300 -0.036 0.000 1.131 515 R CA 1.239 57.347 56.100 0.013 0.000 0.960 515 R CB -0.455 29.853 30.300 0.012 0.000 0.856 515 R HN 0.530 nan 8.270 nan 0.000 0.436 516 A N 1.068 123.854 122.820 -0.056 0.000 1.877 516 A HA -0.160 4.161 4.320 0.002 0.000 0.216 516 A C 2.137 179.659 177.584 -0.104 0.000 1.186 516 A CA 1.311 53.307 52.037 -0.069 0.000 0.620 516 A CB -0.518 18.442 19.000 -0.066 0.000 0.822 516 A HN 0.199 nan 8.150 nan 0.000 0.443 517 I N -0.360 120.117 120.570 -0.155 0.000 2.163 517 I HA -0.281 3.890 4.170 0.002 0.000 0.243 517 I C 2.349 178.279 176.117 -0.311 0.000 1.085 517 I CA 1.413 62.551 61.300 -0.270 0.000 1.347 517 I CB -0.328 37.417 38.000 -0.424 0.000 1.044 517 I HN 0.321 nan 8.210 nan 0.000 0.408 518 I N 0.500 120.917 120.570 -0.256 0.000 2.179 518 I HA -0.294 3.877 4.170 0.002 0.000 0.242 518 I C 2.491 178.569 176.117 -0.066 0.000 1.088 518 I CA 1.597 62.815 61.300 -0.136 0.000 1.357 518 I CB -0.385 37.611 38.000 -0.007 0.000 1.051 518 I HN 0.244 nan 8.210 nan 0.000 0.409 519 E N 0.165 120.333 120.200 -0.053 0.000 2.085 519 E HA -0.251 4.100 4.350 0.002 0.000 0.194 519 E C 2.247 178.822 176.600 -0.040 0.000 0.994 519 E CA 1.667 58.047 56.400 -0.033 0.000 0.801 519 E CB -0.166 29.517 29.700 -0.028 0.000 0.743 519 E HN 0.356 nan 8.360 nan 0.000 0.453 520 S N 0.437 116.100 115.700 -0.062 0.000 2.400 520 S HA -0.157 4.314 4.470 0.002 0.000 0.232 520 S C 1.768 176.341 174.600 -0.045 0.000 1.025 520 S CA 1.066 59.233 58.200 -0.056 0.000 0.993 520 S CB -0.039 63.117 63.200 -0.073 0.000 0.808 520 S HN 0.165 nan 8.310 nan 0.000 0.478 521 R N 0.180 120.648 120.500 -0.053 0.000 2.280 521 R HA 0.269 4.610 4.340 0.002 0.000 0.195 521 R C 2.277 178.578 176.300 0.001 0.000 0.935 521 R CA 0.671 56.758 56.100 -0.021 0.000 1.033 521 R CB -0.145 30.147 30.300 -0.013 0.000 0.964 521 R HN 0.351 nan 8.270 nan 0.000 0.489 522 S N 0.142 115.841 115.700 -0.002 0.000 2.362 522 S HA 0.104 4.575 4.470 0.002 0.000 0.221 522 S C 0.893 175.494 174.600 0.001 0.000 1.032 522 S CA 1.041 59.245 58.200 0.006 0.000 0.973 522 S CB 0.261 63.465 63.200 0.006 0.000 0.849 522 S HN 0.590 nan 8.310 nan 0.000 0.465 523 G N 0.182 108.978 108.800 -0.006 0.000 3.101 523 G HA2 0.506 4.467 3.960 0.002 0.000 0.672 523 G HA3 0.506 4.467 3.960 0.002 0.000 0.672 523 G C -0.826 174.070 174.900 -0.007 0.000 1.331 523 G CA -0.548 44.548 45.100 -0.006 0.000 0.925 523 G HN 0.858 nan 8.290 nan 0.000 0.596 524 A N 0.000 122.814 122.820 -0.010 0.000 2.254 524 A HA 0.000 4.321 4.320 0.002 0.000 0.244 524 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 524 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 524 A HN 0.000 nan 8.150 nan 0.000 0.486