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_P DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.730 174.700 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 0.034 0.000 0.612 302 T N 2.973 117.557 114.554 0.049 0.000 2.921 302 T HA 0.714 5.064 4.350 0.000 0.000 0.297 302 T C -0.741 173.994 174.700 0.058 0.000 1.013 302 T CA -0.568 61.570 62.100 0.063 0.000 0.990 302 T CB 0.992 69.906 68.868 0.077 0.000 1.023 302 T HN 0.489 nan 8.240 nan 0.000 0.447 303 I N 3.084 123.694 120.570 0.066 0.000 2.498 303 I HA 0.625 4.796 4.170 0.000 0.000 0.290 303 I C -0.233 175.933 176.117 0.082 0.000 1.032 303 I CA -1.244 60.097 61.300 0.068 0.000 1.073 303 I CB 1.962 40.003 38.000 0.067 0.000 1.251 303 I HN 0.441 nan 8.210 nan 0.000 0.426 304 V N 2.801 122.766 119.914 0.086 0.000 2.864 304 V HA 1.032 5.153 4.120 0.000 0.000 0.314 304 V C -0.482 175.679 176.094 0.112 0.000 1.073 304 V CA -0.494 61.865 62.300 0.099 0.000 0.956 304 V CB 1.759 33.636 31.823 0.089 0.000 1.023 304 V HN 0.844 nan 8.190 nan 0.000 0.435 305 A N 4.117 127.015 122.820 0.130 0.000 2.520 305 A HA 0.951 5.271 4.320 0.000 0.000 0.298 305 A C -1.177 176.508 177.584 0.168 0.000 1.051 305 A CA -0.542 51.582 52.037 0.145 0.000 0.690 305 A CB 1.671 20.754 19.000 0.139 0.000 1.281 305 A HN 2.229 nan 8.150 nan 0.000 0.402 306 L N -1.200 120.141 121.223 0.196 0.000 2.466 306 L HA 0.745 5.085 4.340 0.000 0.000 0.258 306 L C -0.751 176.288 176.870 0.280 0.000 0.973 306 L CA -0.854 54.129 54.840 0.239 0.000 0.826 306 L CB 1.491 43.729 42.059 0.298 0.000 1.372 306 L HN 0.505 nan 8.230 nan 0.000 0.409 307 K N 1.727 122.292 120.400 0.275 0.000 2.205 307 K HA 0.573 4.893 4.320 0.000 0.000 0.279 307 K C -1.306 175.496 176.600 0.337 0.000 1.027 307 K CA -0.415 56.001 56.287 0.215 0.000 0.932 307 K CB 1.036 33.612 32.500 0.128 0.000 1.032 307 K HN 0.733 nan 8.250 nan 0.000 0.466 308 Y N -0.155 120.246 120.300 0.169 0.000 2.633 308 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 308 Y C -2.860 173.092 175.900 0.086 0.000 1.045 308 Y CA -3.749 54.415 58.100 0.107 0.000 1.098 308 Y CB 0.318 38.825 38.460 0.078 0.000 1.296 308 Y HN 0.379 nan 8.280 nan 0.000 0.494 309 P HA 0.208 nan 4.420 nan 0.000 0.264 309 P C 0.609 177.916 177.300 0.012 0.000 1.229 309 P CA 1.925 65.062 63.100 0.062 0.000 0.780 309 P CB 0.477 32.244 31.700 0.112 0.000 0.808 310 G N 2.179 110.925 108.800 -0.090 0.000 2.195 310 G HA2 0.015 3.976 3.960 0.000 0.000 0.224 310 G HA3 0.015 3.976 3.960 0.000 0.000 0.224 310 G C 0.331 175.156 174.900 -0.124 0.000 0.990 310 G CA -0.256 44.833 45.100 -0.019 0.000 0.639 310 G HN 0.926 nan 8.290 nan 0.000 0.514 311 G N -2.109 106.306 108.800 -0.642 0.000 2.500 311 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 311 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 311 G C -1.505 173.019 174.900 -0.627 0.000 1.242 311 G CA 0.447 45.232 45.100 -0.526 0.000 0.859 311 G HN 1.575 nan 8.290 nan 0.000 0.481 312 V N -1.099 118.730 119.914 -0.141 0.000 3.049 312 V HA 0.824 4.944 4.120 0.000 0.000 0.309 312 V C -1.295 174.994 176.094 0.325 0.000 1.148 312 V CA -0.588 61.782 62.300 0.118 0.000 0.990 312 V CB 1.898 33.783 31.823 0.104 0.000 1.039 312 V HN 1.487 nan 8.190 nan 0.000 0.430 313 V N 7.108 127.213 119.914 0.319 0.000 2.735 313 V HA 0.775 4.896 4.120 0.000 0.000 0.310 313 V C -0.740 175.459 176.094 0.176 0.000 1.061 313 V CA -0.515 61.930 62.300 0.242 0.000 0.913 313 V CB 1.868 33.817 31.823 0.209 0.000 1.005 313 V HN 1.057 nan 8.190 nan 0.000 0.428 314 M N 6.267 125.950 119.600 0.137 0.000 2.393 314 M HA 0.891 5.371 4.480 0.000 0.000 0.299 314 M C -1.093 175.258 176.300 0.085 0.000 1.103 314 M CA -0.357 55.012 55.300 0.115 0.000 0.910 314 M CB 1.876 34.546 32.600 0.117 0.000 1.659 314 M HN 0.930 nan 8.290 nan 0.000 0.445 315 A N 2.902 125.769 122.820 0.077 0.000 2.475 315 A HA 0.969 5.290 4.320 0.000 0.000 0.301 315 A C -0.837 176.778 177.584 0.052 0.000 1.059 315 A CA -0.457 51.615 52.037 0.060 0.000 0.710 315 A CB 1.880 20.919 19.000 0.066 0.000 1.288 315 A HN 0.981 nan 8.150 nan 0.000 0.408 316 G N 0.724 109.544 108.800 0.034 0.000 2.619 316 G HA2 0.586 4.547 3.960 0.000 0.000 0.296 316 G HA3 0.586 4.547 3.960 0.000 0.000 0.296 316 G C -0.964 173.951 174.900 0.025 0.000 1.334 316 G CA -0.287 44.829 45.100 0.026 0.000 0.934 316 G HN 0.878 nan 8.290 nan 0.000 0.476 317 D N -0.550 119.865 120.400 0.025 0.000 2.447 317 D HA 0.251 4.891 4.640 0.000 0.000 0.265 317 D C 0.162 176.465 176.300 0.004 0.000 1.250 317 D CA -0.540 53.472 54.000 0.020 0.000 1.046 317 D CB 1.261 42.071 40.800 0.015 0.000 1.095 317 D HN 0.243 nan 8.370 nan 0.000 0.555 318 R N -0.944 119.554 120.500 -0.003 0.000 2.535 318 R HA 0.160 4.500 4.340 0.000 0.000 0.323 318 R C 0.515 176.807 176.300 -0.013 0.000 0.979 318 R CA -0.420 55.674 56.100 -0.010 0.000 1.120 318 R CB 0.062 30.353 30.300 -0.014 0.000 1.306 318 R HN 0.478 nan 8.270 nan 0.000 0.540 319 R N 1.732 122.224 120.500 -0.012 0.000 2.404 319 R HA 0.307 4.648 4.340 0.000 0.000 0.291 319 R C -0.544 175.753 176.300 -0.005 0.000 1.025 319 R CA -0.004 56.088 56.100 -0.014 0.000 0.991 319 R CB 0.945 31.233 30.300 -0.020 0.000 1.053 319 R HN 0.055 nan 8.270 nan 0.000 0.479 320 S N 1.372 117.069 115.700 -0.006 0.000 2.548 320 S HA 0.573 5.044 4.470 0.000 0.000 0.286 320 S C -0.797 173.801 174.600 -0.004 0.000 1.098 320 S CA -0.736 57.463 58.200 -0.001 0.000 0.930 320 S CB 1.996 65.197 63.200 0.002 0.000 1.070 320 S HN 0.714 nan 8.310 nan 0.000 0.480 321 T N -0.831 113.722 114.554 -0.002 0.000 2.893 321 T HA 0.593 4.943 4.350 0.000 0.000 0.291 321 T C -0.985 173.714 174.700 -0.002 0.000 1.028 321 T CA -0.705 61.393 62.100 -0.003 0.000 0.995 321 T CB 1.756 70.622 68.868 -0.003 0.000 1.051 321 T HN 0.752 nan 8.240 nan 0.000 0.470 322 Q N 1.332 121.130 119.800 -0.003 0.000 2.508 322 Q HA 0.488 4.829 4.340 0.000 0.000 0.247 322 Q C 0.901 176.900 176.000 -0.003 0.000 1.047 322 Q CA 0.244 56.045 55.803 -0.003 0.000 0.783 322 Q CB 0.025 28.760 28.738 -0.004 0.000 1.172 322 Q HN 1.306 nan 8.270 nan 0.000 0.515 323 G N 3.800 112.600 108.800 -0.001 0.000 2.565 323 G HA2 -0.396 3.564 3.960 0.000 0.000 0.295 323 G HA3 -0.396 3.564 3.960 0.000 0.000 0.295 323 G C 0.581 175.481 174.900 -0.001 0.000 1.165 323 G CA 0.400 45.500 45.100 -0.000 0.000 0.977 323 G HN 0.630 nan 8.290 nan 0.000 0.546 324 N N 0.830 119.528 118.700 -0.003 0.000 2.415 324 N HA 0.154 4.894 4.740 0.000 0.000 0.176 324 N C 1.232 176.736 175.510 -0.008 0.000 1.042 324 N CA 0.528 53.575 53.050 -0.006 0.000 0.902 324 N CB -0.075 38.408 38.487 -0.006 0.000 0.986 324 N HN 0.559 nan 8.380 nan 0.000 0.447 325 M N 1.012 120.608 119.600 -0.008 0.000 2.200 325 M HA 0.204 4.685 4.480 0.000 0.000 0.355 325 M C 0.071 176.364 176.300 -0.010 0.000 1.283 325 M CA -0.036 55.259 55.300 -0.009 0.000 1.124 325 M CB 1.262 33.857 32.600 -0.008 0.000 1.625 325 M HN -0.167 nan 8.290 nan 0.000 0.463 326 I N 2.595 123.157 120.570 -0.014 0.000 2.436 326 I HA -0.029 4.141 4.170 0.000 0.000 0.289 326 I C 1.083 177.192 176.117 -0.013 0.000 1.083 326 I CA 0.175 61.466 61.300 -0.015 0.000 1.372 326 I CB 0.765 38.752 38.000 -0.021 0.000 1.408 326 I HN 0.843 nan 8.210 nan 0.000 0.516 327 S N 3.539 119.233 115.700 -0.010 0.000 2.523 327 S HA 0.364 4.834 4.470 0.000 0.000 0.217 327 S C 0.538 175.134 174.600 -0.007 0.000 0.996 327 S CA -0.065 58.130 58.200 -0.007 0.000 0.921 327 S CB 0.666 63.863 63.200 -0.005 0.000 0.829 327 S HN 0.721 nan 8.310 nan 0.000 0.495 328 G N 0.321 109.116 108.800 -0.009 0.000 2.742 328 G HA2 0.574 4.534 3.960 0.000 0.000 0.296 328 G HA3 0.574 4.534 3.960 0.000 0.000 0.296 328 G C -0.440 174.452 174.900 -0.014 0.000 1.436 328 G CA -0.978 44.117 45.100 -0.008 0.000 0.928 328 G HN 0.113 nan 8.290 nan 0.000 0.520 329 R N -0.312 120.178 120.500 -0.017 0.000 2.531 329 R HA 0.201 4.541 4.340 0.000 0.000 0.316 329 R C -0.092 176.193 176.300 -0.025 0.000 0.955 329 R CA 0.442 56.525 56.100 -0.028 0.000 1.120 329 R CB 0.992 31.270 30.300 -0.037 0.000 1.361 329 R HN 0.562 nan 8.270 nan 0.000 0.534 330 D N -0.781 119.612 120.400 -0.011 0.000 2.636 330 D HA 0.059 4.700 4.640 0.000 0.000 0.270 330 D C -0.109 176.195 176.300 0.006 0.000 1.430 330 D CA -0.340 53.658 54.000 -0.003 0.000 0.796 330 D CB 0.251 41.053 40.800 0.003 0.000 1.117 330 D HN -0.245 nan 8.370 nan 0.000 0.480 331 V N 1.143 121.059 119.914 0.004 0.000 2.599 331 V HA 0.089 4.210 4.120 0.000 0.000 0.300 331 V C 0.791 176.880 176.094 -0.008 0.000 1.034 331 V CA 0.066 62.372 62.300 0.010 0.000 1.115 331 V CB 0.333 32.162 31.823 0.009 0.000 0.934 331 V HN 0.166 nan 8.190 nan 0.000 0.485 332 R N 4.132 124.623 120.500 -0.015 0.000 2.255 332 R HA 0.413 4.753 4.340 0.000 0.000 0.326 332 R C 0.231 176.382 176.300 -0.247 0.000 0.986 332 R CA -0.494 55.542 56.100 -0.106 0.000 0.847 332 R CB 1.334 31.584 30.300 -0.085 0.000 1.111 332 R HN 0.651 nan 8.270 nan 0.000 0.452 333 K N 1.048 121.289 120.400 -0.265 0.000 2.402 333 K HA 0.179 4.500 4.320 0.000 0.000 0.204 333 K C -0.257 176.138 176.600 -0.342 0.000 1.056 333 K CA 0.090 56.232 56.287 -0.242 0.000 1.069 333 K CB 1.326 33.783 32.500 -0.072 0.000 0.888 333 K HN 0.184 nan 8.250 nan 0.000 0.546 334 V N 2.189 121.831 119.914 -0.454 0.000 2.378 334 V HA 0.324 4.445 4.120 0.000 0.000 0.288 334 V C -1.247 174.622 176.094 -0.375 0.000 1.016 334 V CA -0.846 61.286 62.300 -0.279 0.000 0.840 334 V CB 0.514 32.277 31.823 -0.100 0.000 0.994 334 V HN 0.055 nan 8.190 nan 0.000 0.431 335 Y N 3.851 124.199 120.300 0.080 0.000 2.393 335 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 335 Y C 0.349 176.299 175.900 0.083 0.000 0.988 335 Y CA -1.183 56.962 58.100 0.076 0.000 1.078 335 Y CB 1.694 40.202 38.460 0.080 0.000 1.203 335 Y HN 0.463 nan 8.280 nan 0.000 0.453 336 I N 3.217 123.925 120.570 0.230 0.000 2.436 336 I HA 0.031 4.201 4.170 0.000 0.000 0.289 336 I C 0.859 177.063 176.117 0.144 0.000 1.083 336 I CA 0.325 61.716 61.300 0.152 0.000 1.372 336 I CB 0.838 38.895 38.000 0.094 0.000 1.408 336 I HN 0.839 nan 8.210 nan 0.000 0.516 337 T N 0.321 114.957 114.554 0.137 0.000 3.015 337 T HA 0.128 4.479 4.350 0.000 0.000 0.250 337 T C 0.159 174.862 174.700 0.005 0.000 1.057 337 T CA -0.017 62.137 62.100 0.089 0.000 1.066 337 T CB 0.041 69.010 68.868 0.168 0.000 0.959 337 T HN 0.722 nan 8.240 nan 0.000 0.488 338 D N -0.439 119.981 120.400 0.033 0.000 2.838 338 D HA 0.183 4.823 4.640 0.000 0.000 0.334 338 D C -0.401 175.910 176.300 0.017 0.000 1.315 338 D CA -0.596 53.415 54.000 0.018 0.000 0.917 338 D CB 0.165 40.970 40.800 0.008 0.000 1.435 338 D HN -0.245 nan 8.370 nan 0.000 0.517 339 D N -1.285 119.112 120.400 -0.005 0.000 2.265 339 D HA -0.108 4.533 4.640 0.000 0.000 0.208 339 D C 0.234 176.298 176.300 -0.394 0.000 0.977 339 D CA 1.449 55.339 54.000 -0.184 0.000 0.871 339 D CB -0.019 40.673 40.800 -0.180 0.000 0.925 339 D HN 0.363 nan 8.370 nan 0.000 0.485 340 Y N -1.081 119.269 120.300 0.083 0.000 2.738 340 Y HA 0.174 4.725 4.550 0.000 0.000 0.249 340 Y C 0.282 176.283 175.900 0.170 0.000 1.157 340 Y CA -0.411 57.762 58.100 0.122 0.000 1.189 340 Y CB 0.750 39.296 38.460 0.143 0.000 1.262 340 Y HN -0.203 nan 8.280 nan 0.000 0.554 341 T N -1.682 113.019 114.554 0.246 0.000 2.900 341 T HA 0.921 5.271 4.350 0.000 0.000 0.303 341 T C -0.792 174.031 174.700 0.206 0.000 1.142 341 T CA -0.786 61.473 62.100 0.266 0.000 1.007 341 T CB 2.235 71.277 68.868 0.290 0.000 1.156 341 T HN 0.086 nan 8.240 nan 0.000 0.490 342 A N 1.317 124.270 122.820 0.221 0.000 2.475 342 A HA 0.838 5.158 4.320 0.000 0.000 0.301 342 A C -0.375 177.334 177.584 0.208 0.000 1.059 342 A CA -0.902 51.253 52.037 0.196 0.000 0.710 342 A CB 1.836 20.930 19.000 0.156 0.000 1.288 342 A HN 0.919 nan 8.150 nan 0.000 0.408 343 T N 0.954 115.633 114.554 0.209 0.000 2.812 343 T HA 0.661 5.011 4.350 0.000 0.000 0.282 343 T C 0.094 174.886 174.700 0.153 0.000 0.990 343 T CA -0.086 62.118 62.100 0.175 0.000 0.960 343 T CB 1.674 70.644 68.868 0.169 0.000 0.948 343 T HN 1.156 nan 8.240 nan 0.000 0.438 344 G N 2.284 111.153 108.800 0.116 0.000 2.415 344 G HA2 0.742 4.702 3.960 0.000 0.000 0.327 344 G HA3 0.742 4.702 3.960 0.000 0.000 0.327 344 G C -0.949 174.012 174.900 0.101 0.000 1.182 344 G CA -0.633 44.518 45.100 0.084 0.000 0.924 344 G HN 0.734 nan 8.290 nan 0.000 0.470 345 I N 1.263 121.895 120.570 0.103 0.000 2.533 345 I HA 0.577 4.747 4.170 0.000 0.000 0.290 345 I C 0.165 176.339 176.117 0.095 0.000 1.056 345 I CA -0.946 60.429 61.300 0.124 0.000 1.057 345 I CB 2.338 40.448 38.000 0.183 0.000 1.240 345 I HN 0.574 nan 8.210 nan 0.000 0.423 346 A N 4.264 127.139 122.820 0.092 0.000 2.337 346 A HA 1.001 5.321 4.320 0.000 0.000 0.329 346 A C 0.203 177.824 177.584 0.062 0.000 1.146 346 A CA 0.136 52.214 52.037 0.069 0.000 0.800 346 A CB 1.320 20.359 19.000 0.066 0.000 1.220 346 A HN 1.160 nan 8.150 nan 0.000 0.472 347 G N -0.203 108.621 108.800 0.040 0.000 2.306 347 G HA2 0.203 4.163 3.960 0.000 0.000 0.262 347 G HA3 0.203 4.163 3.960 0.000 0.000 0.262 347 G C -0.168 174.733 174.900 0.001 0.000 1.263 347 G CA -0.292 44.822 45.100 0.024 0.000 1.088 347 G HN 1.262 nan 8.290 nan 0.000 0.489 348 T N 1.842 116.384 114.554 -0.021 0.000 2.822 348 T HA 0.392 4.742 4.350 0.000 0.000 0.288 348 T C 1.863 176.530 174.700 -0.055 0.000 0.991 348 T CA 1.242 63.318 62.100 -0.041 0.000 1.176 348 T CB 0.988 69.818 68.868 -0.063 0.000 0.951 348 T HN 1.708 nan 8.240 nan 0.000 0.526 349 A N 4.404 127.205 122.820 -0.032 0.000 1.873 349 A HA -0.051 4.269 4.320 0.000 0.000 0.218 349 A C 2.598 180.154 177.584 -0.045 0.000 1.193 349 A CA 1.878 53.903 52.037 -0.019 0.000 0.629 349 A CB -1.150 17.848 19.000 -0.005 0.000 0.826 349 A HN 0.959 nan 8.150 nan 0.000 0.447 350 A N -0.764 122.018 122.820 -0.063 0.000 1.908 350 A HA -0.042 4.278 4.320 0.000 0.000 0.218 350 A C 2.248 179.743 177.584 -0.148 0.000 1.181 350 A CA 2.005 53.993 52.037 -0.082 0.000 0.627 350 A CB -0.975 17.981 19.000 -0.072 0.000 0.818 350 A HN 0.467 nan 8.150 nan 0.000 0.445 351 V N -0.317 119.467 119.914 -0.216 0.000 2.358 351 V HA -0.192 3.928 4.120 0.000 0.000 0.246 351 V C 3.029 178.796 176.094 -0.545 0.000 1.047 351 V CA 1.760 63.795 62.300 -0.441 0.000 1.035 351 V CB -1.248 30.286 31.823 -0.482 0.000 0.658 351 V HN 0.623 nan 8.190 nan 0.000 0.452 352 A N 0.064 122.728 122.820 -0.261 0.000 1.877 352 A HA -0.168 4.152 4.320 0.000 0.000 0.216 352 A C 2.401 179.998 177.584 0.021 0.000 1.186 352 A CA 2.207 54.203 52.037 -0.069 0.000 0.620 352 A CB -0.751 18.273 19.000 0.039 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.443 353 V N 0.061 119.973 119.914 -0.003 0.000 2.295 353 V HA -0.285 3.836 4.120 0.000 0.000 0.246 353 V C 2.418 178.483 176.094 -0.048 0.000 1.049 353 V CA 2.284 64.578 62.300 -0.011 0.000 1.024 353 V CB -0.948 30.864 31.823 -0.018 0.000 0.648 353 V HN 0.624 nan 8.190 nan 0.000 0.447 354 E N -0.395 119.760 120.200 -0.076 0.000 2.049 354 E HA -0.237 4.113 4.350 0.000 0.000 0.198 354 E C 2.199 178.854 176.600 0.092 0.000 1.007 354 E CA 1.758 58.133 56.400 -0.043 0.000 0.809 354 E CB -0.243 29.391 29.700 -0.110 0.000 0.749 354 E HN 0.498 nan 8.360 nan 0.000 0.450 355 F N 0.715 120.648 119.950 -0.028 0.000 2.043 355 F HA -0.244 4.283 4.527 0.000 0.000 0.297 355 F C 2.537 178.338 175.800 0.001 0.000 1.121 355 F CA 1.179 59.156 58.000 -0.038 0.000 1.199 355 F CB -1.428 37.528 39.000 -0.072 0.000 0.968 355 F HN 0.021 nan 8.300 nan 0.000 0.478 356 A N -0.421 122.529 122.820 0.216 0.000 1.883 356 A HA -0.239 4.082 4.320 0.000 0.000 0.217 356 A C 2.419 180.024 177.584 0.034 0.000 1.186 356 A CA 2.025 54.138 52.037 0.127 0.000 0.624 356 A CB -0.833 18.184 19.000 0.029 0.000 0.822 356 A HN 0.330 nan 8.150 nan 0.000 0.444 357 R N -1.266 119.205 120.500 -0.048 0.000 2.062 357 R HA -0.082 4.258 4.340 0.000 0.000 0.231 357 R C 2.112 178.414 176.300 0.004 0.000 1.136 357 R CA 1.543 57.604 56.100 -0.066 0.000 0.948 357 R CB -0.417 29.830 30.300 -0.089 0.000 0.845 357 R HN 0.439 nan 8.270 nan 0.000 0.430 358 L N 0.049 121.302 121.223 0.050 0.000 2.083 358 L HA -0.182 4.158 4.340 0.000 0.000 0.209 358 L C 1.951 178.873 176.870 0.087 0.000 1.083 358 L CA 1.703 56.578 54.840 0.058 0.000 0.752 358 L CB -0.792 41.317 42.059 0.084 0.000 0.899 358 L HN 0.228 nan 8.230 nan 0.000 0.433 359 Y N 0.160 120.448 120.300 -0.020 0.000 2.145 359 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 359 Y C 2.386 178.269 175.900 -0.029 0.000 1.145 359 Y CA 1.569 59.639 58.100 -0.049 0.000 1.148 359 Y CB -0.705 37.708 38.460 -0.078 0.000 0.981 359 Y HN 0.228 nan 8.280 nan 0.000 0.507 360 A N -0.732 122.051 122.820 -0.062 0.000 1.933 360 A HA -0.132 4.188 4.320 0.000 0.000 0.218 360 A C 2.390 179.915 177.584 -0.099 0.000 1.175 360 A CA 1.894 53.852 52.037 -0.132 0.000 0.628 360 A CB -1.310 17.665 19.000 -0.042 0.000 0.814 360 A HN 0.323 nan 8.150 nan 0.000 0.444 361 V N 0.080 119.964 119.914 -0.050 0.000 2.287 361 V HA -0.300 3.821 4.120 0.000 0.000 0.248 361 V C 2.555 178.643 176.094 -0.009 0.000 1.053 361 V CA 2.436 64.722 62.300 -0.024 0.000 1.027 361 V CB -0.697 31.109 31.823 -0.027 0.000 0.646 361 V HN 0.810 nan 8.190 nan 0.000 0.447 362 E N -0.375 119.800 120.200 -0.042 0.000 2.077 362 E HA -0.237 4.113 4.350 0.000 0.000 0.193 362 E C 2.170 178.776 176.600 0.010 0.000 0.989 362 E CA 1.181 57.576 56.400 -0.008 0.000 0.800 362 E CB -0.061 29.631 29.700 -0.013 0.000 0.746 362 E HN 0.363 nan 8.360 nan 0.000 0.452 363 L N 1.429 122.563 121.223 -0.148 0.000 2.017 363 L HA -0.159 4.181 4.340 0.000 0.000 0.208 363 L C 2.363 179.237 176.870 0.007 0.000 1.073 363 L CA 1.985 56.736 54.840 -0.148 0.000 0.745 363 L CB -0.871 40.998 42.059 -0.317 0.000 0.894 363 L HN 0.251 nan 8.230 nan 0.000 0.432 364 E N -1.861 118.346 120.200 0.010 0.000 2.152 364 E HA -0.254 4.096 4.350 0.000 0.000 0.192 364 E C 2.174 178.824 176.600 0.084 0.000 0.983 364 E CA 0.698 57.124 56.400 0.043 0.000 0.818 364 E CB 0.032 29.745 29.700 0.023 0.000 0.758 364 E HN 0.568 nan 8.360 nan 0.000 0.467 365 H N -0.727 118.351 119.070 0.012 0.000 2.319 365 H HA -0.213 4.343 4.556 0.000 0.000 0.299 365 H C 1.796 177.144 175.328 0.033 0.000 1.092 365 H CA 2.303 58.361 56.048 0.016 0.000 1.302 365 H CB -0.374 29.399 29.762 0.018 0.000 1.373 365 H HN 0.287 nan 8.280 nan 0.000 0.497 366 Y N 1.036 121.338 120.300 0.005 0.000 2.145 366 Y HA -0.205 4.346 4.550 0.000 0.000 0.286 366 Y C 2.719 178.576 175.900 -0.070 0.000 1.145 366 Y CA 2.080 60.151 58.100 -0.048 0.000 1.148 366 Y CB -0.225 38.227 38.460 -0.012 0.000 0.981 366 Y HN 0.427 nan 8.280 nan 0.000 0.507 367 E N 0.224 120.511 120.200 0.144 0.000 2.058 367 E HA -0.262 4.088 4.350 0.000 0.000 0.194 367 E C 2.041 178.609 176.600 -0.053 0.000 0.997 367 E CA 1.726 58.170 56.400 0.073 0.000 0.801 367 E CB -0.089 29.662 29.700 0.084 0.000 0.746 367 E HN 0.488 nan 8.360 nan 0.000 0.450 368 K N 0.045 120.396 120.400 -0.082 0.000 2.097 368 K HA -0.083 4.237 4.320 0.000 0.000 0.205 368 K C 2.301 178.794 176.600 -0.178 0.000 1.050 368 K CA 0.975 57.197 56.287 -0.109 0.000 0.938 368 K CB -0.042 32.403 32.500 -0.092 0.000 0.718 368 K HN 0.214 nan 8.250 nan 0.000 0.442 369 L N 0.819 121.870 121.223 -0.287 0.000 2.056 369 L HA -0.144 4.196 4.340 0.000 0.000 0.207 369 L C 1.873 178.566 176.870 -0.294 0.000 1.078 369 L CA 1.064 55.714 54.840 -0.316 0.000 0.749 369 L CB -0.071 41.736 42.059 -0.421 0.000 0.901 369 L HN 0.130 nan 8.230 nan 0.000 0.433 370 E N -0.785 119.185 120.200 -0.384 0.000 2.476 370 E HA 0.119 4.469 4.350 0.000 0.000 0.199 370 E C 1.531 178.033 176.600 -0.164 0.000 1.021 370 E CA 0.749 56.941 56.400 -0.347 0.000 0.907 370 E CB 0.846 30.146 29.700 -0.667 0.000 0.974 370 E HN 0.423 nan 8.360 nan 0.000 0.489 371 G N 1.015 109.745 108.800 -0.118 0.000 2.205 371 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 371 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 371 G C 0.245 175.149 174.900 0.006 0.000 0.980 371 G CA 0.551 45.623 45.100 -0.046 0.000 0.632 371 G HN 0.293 nan 8.290 nan 0.000 0.533 372 V N 0.868 120.803 119.914 0.036 0.000 3.049 372 V HA 0.802 4.922 4.120 0.000 0.000 0.309 372 V C -2.422 173.787 176.094 0.191 0.000 1.148 372 V CA -1.852 60.513 62.300 0.108 0.000 0.990 372 V CB 2.469 34.363 31.823 0.119 0.000 1.039 372 V HN 0.040 nan 8.190 nan 0.000 0.430 373 P HA 0.284 nan 4.420 nan 0.000 0.274 373 P C -0.783 176.576 177.300 0.098 0.000 1.237 373 P CA -0.435 62.752 63.100 0.146 0.000 0.793 373 P CB 0.360 32.109 31.700 0.081 0.000 0.977 374 L N 1.719 122.901 121.223 -0.068 0.000 2.506 374 L HA 0.055 4.395 4.340 0.000 0.000 0.281 374 L C 1.274 178.054 176.870 -0.150 0.000 1.228 374 L CA 0.754 55.426 54.840 -0.281 0.000 0.850 374 L CB -0.895 40.910 42.059 -0.423 0.000 1.110 374 L HN 0.548 nan 8.230 nan 0.000 0.496 375 T N -0.142 114.334 114.554 -0.130 0.000 2.795 375 T HA -0.006 4.344 4.350 0.000 0.000 0.314 375 T C 1.203 175.847 174.700 -0.093 0.000 1.069 375 T CA -0.080 61.962 62.100 -0.096 0.000 1.071 375 T CB 0.116 68.968 68.868 -0.028 0.000 0.988 375 T HN 0.395 nan 8.240 nan 0.000 0.543 376 F N 1.593 121.433 119.950 -0.183 0.000 2.134 376 F HA 0.046 4.573 4.527 0.001 0.000 0.299 376 F C 2.625 178.334 175.800 -0.152 0.000 1.097 376 F CA 1.612 59.524 58.000 -0.146 0.000 1.264 376 F CB -1.057 37.861 39.000 -0.138 0.000 1.001 376 F HN 0.778 nan 8.300 nan 0.000 0.479 377 A N 0.233 122.990 122.820 -0.104 0.000 1.892 377 A HA -0.140 4.180 4.320 0.000 0.000 0.218 377 A C 2.530 179.920 177.584 -0.324 0.000 1.188 377 A CA 1.899 53.796 52.037 -0.234 0.000 0.631 377 A CB -1.822 17.107 19.000 -0.118 0.000 0.822 377 A HN 0.496 nan 8.150 nan 0.000 0.447 378 G N -0.386 108.263 108.800 -0.252 0.000 2.418 378 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 378 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 378 G C 1.656 176.383 174.900 -0.288 0.000 1.158 378 G CA 1.127 46.068 45.100 -0.265 0.000 0.771 378 G HN 0.611 nan 8.290 nan 0.000 0.545 379 K N -0.000 120.205 120.400 -0.324 0.000 2.063 379 K HA 0.002 4.322 4.320 0.000 0.000 0.208 379 K C 2.414 178.867 176.600 -0.246 0.000 1.048 379 K CA 1.033 57.164 56.287 -0.259 0.000 0.928 379 K CB -0.271 32.041 32.500 -0.313 0.000 0.713 379 K HN 0.332 nan 8.250 nan 0.000 0.442 380 I N 1.480 121.759 120.570 -0.485 0.000 2.127 380 I HA -0.319 3.852 4.170 0.000 0.000 0.241 380 I C 2.300 178.207 176.117 -0.349 0.000 1.075 380 I CA 1.225 62.265 61.300 -0.433 0.000 1.334 380 I CB -0.411 37.156 38.000 -0.723 0.000 1.040 380 I HN 0.214 nan 8.210 nan 0.000 0.405 381 N N 0.834 119.294 118.700 -0.400 0.000 2.149 381 N HA -0.177 4.564 4.740 0.000 0.000 0.188 381 N C 1.948 177.373 175.510 -0.142 0.000 1.019 381 N CA 1.351 54.238 53.050 -0.272 0.000 0.857 381 N CB 0.005 38.365 38.487 -0.212 0.000 0.997 381 N HN 0.098 nan 8.380 nan 0.000 0.426 382 R N -0.035 120.394 120.500 -0.119 0.000 2.075 382 R HA -0.066 4.274 4.340 0.000 0.000 0.232 382 R C 1.949 178.190 176.300 -0.099 0.000 1.126 382 R CA 0.561 56.632 56.100 -0.048 0.000 0.963 382 R CB -1.140 29.169 30.300 0.016 0.000 0.858 382 R HN 0.303 nan 8.270 nan 0.000 0.435 383 L N 1.001 122.090 121.223 -0.224 0.000 2.017 383 L HA -0.065 4.275 4.340 0.000 0.000 0.208 383 L C 2.244 178.765 176.870 -0.582 0.000 1.073 383 L CA 2.010 56.436 54.840 -0.690 0.000 0.745 383 L CB -0.916 40.451 42.059 -1.153 0.000 0.894 383 L HN 0.143 nan 8.230 nan 0.000 0.432 384 A N -0.346 122.323 122.820 -0.251 0.000 1.908 384 A HA -0.217 4.104 4.320 0.000 0.000 0.218 384 A C 2.301 179.863 177.584 -0.036 0.000 1.181 384 A CA 2.223 54.277 52.037 0.029 0.000 0.627 384 A CB -0.908 18.275 19.000 0.305 0.000 0.818 384 A HN 0.507 nan 8.150 nan 0.000 0.445 385 I N -1.008 119.530 120.570 -0.054 0.000 2.226 385 I HA -0.288 3.882 4.170 0.000 0.000 0.245 385 I C 2.715 178.788 176.117 -0.074 0.000 1.100 385 I CA 1.784 63.065 61.300 -0.033 0.000 1.374 385 I CB -0.210 37.779 38.000 -0.018 0.000 1.057 385 I HN 0.488 nan 8.210 nan 0.000 0.413 386 M N 0.323 119.827 119.600 -0.159 0.000 2.086 386 M HA -0.208 4.272 4.480 0.000 0.000 0.261 386 M C 2.300 178.458 176.300 -0.236 0.000 1.067 386 M CA 1.852 57.039 55.300 -0.189 0.000 1.116 386 M CB -0.006 32.418 32.600 -0.293 0.000 1.348 386 M HN 0.038 nan 8.290 nan 0.000 0.407 387 V N 0.473 120.138 119.914 -0.416 0.000 2.343 387 V HA -0.290 3.830 4.120 0.000 0.000 0.247 387 V C 2.428 178.516 176.094 -0.010 0.000 1.051 387 V CA 2.338 64.466 62.300 -0.286 0.000 1.036 387 V CB -0.964 30.676 31.823 -0.305 0.000 0.654 387 V HN 0.567 nan 8.190 nan 0.000 0.451 388 R N 0.689 121.184 120.500 -0.009 0.000 2.096 388 R HA -0.122 4.218 4.340 0.000 0.000 0.235 388 R C 2.270 178.598 176.300 0.047 0.000 1.127 388 R CA 1.741 57.863 56.100 0.037 0.000 0.968 388 R CB -0.855 29.468 30.300 0.040 0.000 0.861 388 R HN 0.500 nan 8.270 nan 0.000 0.440 389 G N -0.148 108.677 108.800 0.041 0.000 2.479 389 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 389 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 389 G C 1.200 176.149 174.900 0.082 0.000 1.115 389 G CA 0.967 46.101 45.100 0.056 0.000 0.757 389 G HN 0.429 nan 8.290 nan 0.000 0.560 390 N N -0.483 118.293 118.700 0.126 0.000 2.280 390 N HA 0.088 4.828 4.740 0.000 0.000 0.192 390 N C 1.796 177.361 175.510 0.090 0.000 1.109 390 N CA -0.195 52.935 53.050 0.133 0.000 0.855 390 N CB -0.020 38.617 38.487 0.251 0.000 0.974 390 N HN 0.157 nan 8.380 nan 0.000 0.482 391 L N 0.694 121.962 121.223 0.076 0.000 2.013 391 L HA -0.051 4.289 4.340 0.000 0.000 0.212 391 L C 2.038 178.932 176.870 0.041 0.000 1.073 391 L CA 2.117 56.992 54.840 0.058 0.000 0.753 391 L CB -1.181 40.906 42.059 0.048 0.000 0.890 391 L HN 0.184 nan 8.230 nan 0.000 0.432 392 A N -0.403 122.437 122.820 0.034 0.000 1.873 392 A HA -0.187 4.134 4.320 0.000 0.000 0.218 392 A C 2.469 180.064 177.584 0.018 0.000 1.193 392 A CA 2.408 54.459 52.037 0.023 0.000 0.629 392 A CB -1.378 17.634 19.000 0.020 0.000 0.826 392 A HN 0.635 nan 8.150 nan 0.000 0.447 393 A N -0.411 122.420 122.820 0.018 0.000 1.933 393 A HA 0.168 4.488 4.320 0.000 0.000 0.218 393 A C 2.485 180.073 177.584 0.007 0.000 1.175 393 A CA 2.093 54.133 52.037 0.006 0.000 0.628 393 A CB -0.965 18.033 19.000 -0.003 0.000 0.814 393 A HN 1.124 nan 8.150 nan 0.000 0.444 394 A N -0.706 122.127 122.820 0.021 0.000 1.933 394 A HA -0.093 4.227 4.320 0.000 0.000 0.218 394 A C 2.170 179.765 177.584 0.019 0.000 1.175 394 A CA 1.720 53.772 52.037 0.024 0.000 0.628 394 A CB -0.498 18.532 19.000 0.049 0.000 0.814 394 A HN 0.517 nan 8.150 nan 0.000 0.444 395 M N -0.486 119.125 119.600 0.019 0.000 2.460 395 M HA -0.094 4.386 4.480 0.000 0.000 0.263 395 M C 1.417 177.722 176.300 0.009 0.000 1.071 395 M CA 0.784 56.093 55.300 0.014 0.000 1.096 395 M CB 0.025 32.633 32.600 0.015 0.000 1.408 395 M HN 0.380 nan 8.290 nan 0.000 0.463 396 Q N -0.730 119.074 119.800 0.006 0.000 2.360 396 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 396 Q C 1.248 177.247 176.000 -0.001 0.000 0.915 396 Q CA 0.815 56.619 55.803 0.002 0.000 0.943 396 Q CB 0.951 29.689 28.738 -0.000 0.000 1.064 396 Q HN 0.688 nan 8.270 nan 0.000 0.511 397 G N 0.840 109.641 108.800 0.001 0.000 2.201 397 G HA2 -0.211 3.749 3.960 0.000 0.000 0.212 397 G HA3 -0.211 3.749 3.960 0.000 0.000 0.212 397 G C 0.279 175.174 174.900 -0.008 0.000 0.994 397 G CA -0.388 44.711 45.100 -0.002 0.000 0.644 397 G HN 0.308 nan 8.290 nan 0.000 0.508 398 L N 1.453 122.668 121.223 -0.014 0.000 2.648 398 L HA 0.518 4.858 4.340 0.000 0.000 0.238 398 L C 0.403 177.253 176.870 -0.033 0.000 1.316 398 L CA -0.455 54.365 54.840 -0.033 0.000 1.241 398 L CB 0.217 42.248 42.059 -0.046 0.000 1.499 398 L HN 0.254 nan 8.230 nan 0.000 0.411 399 L N 1.815 123.031 121.223 -0.013 0.000 2.289 399 L HA 0.808 5.148 4.340 0.000 0.000 0.285 399 L C -0.182 176.696 176.870 0.014 0.000 1.049 399 L CA 0.059 54.907 54.840 0.014 0.000 0.804 399 L CB 1.364 43.440 42.059 0.029 0.000 1.195 399 L HN 0.283 nan 8.230 nan 0.000 0.428 400 A N 6.025 128.877 122.820 0.053 0.000 2.455 400 A HA 0.760 5.080 4.320 0.000 0.000 0.300 400 A C -1.662 176.061 177.584 0.231 0.000 1.040 400 A CA -0.529 51.561 52.037 0.089 0.000 0.697 400 A CB 1.187 20.163 19.000 -0.039 0.000 1.265 400 A HN 0.680 nan 8.150 nan 0.000 0.407 401 L N 3.112 124.443 121.223 0.180 0.000 2.349 401 L HA 0.511 4.851 4.340 0.000 0.000 0.278 401 L C -2.535 174.423 176.870 0.146 0.000 0.996 401 L CA -2.018 52.923 54.840 0.168 0.000 0.825 401 L CB 2.613 44.754 42.059 0.136 0.000 1.243 401 L HN 0.449 nan 8.230 nan 0.000 0.412 402 P HA 0.367 nan 4.420 nan 0.000 0.284 402 P C -1.211 176.185 177.300 0.159 0.000 1.258 402 P CA -0.614 62.497 63.100 0.018 0.000 0.824 402 P CB 1.488 32.995 31.700 -0.321 0.000 1.038 403 L N 2.668 123.986 121.223 0.158 0.000 2.362 403 L HA 0.591 4.931 4.340 0.000 0.000 0.275 403 L C -1.412 175.584 176.870 0.210 0.000 0.998 403 L CA -0.835 54.139 54.840 0.224 0.000 0.820 403 L CB 1.470 43.625 42.059 0.161 0.000 1.270 403 L HN 0.161 nan 8.230 nan 0.000 0.415 404 L N 5.116 126.517 121.223 0.298 0.000 2.313 404 L HA 0.910 5.251 4.340 0.000 0.000 0.283 404 L C -0.662 176.374 176.870 0.277 0.000 1.013 404 L CA -0.082 54.922 54.840 0.274 0.000 0.816 404 L CB 1.378 43.639 42.059 0.337 0.000 1.236 404 L HN 0.761 nan 8.230 nan 0.000 0.419 405 A N 3.343 126.318 122.820 0.257 0.000 2.350 405 A HA 0.969 5.289 4.320 0.000 0.000 0.324 405 A C -0.221 177.538 177.584 0.292 0.000 1.118 405 A CA 0.128 52.311 52.037 0.243 0.000 0.783 405 A CB 1.329 20.442 19.000 0.188 0.000 1.236 405 A HN 0.978 nan 8.150 nan 0.000 0.457 406 G N -0.692 108.255 108.800 0.245 0.000 2.660 406 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 406 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 406 G C -2.111 172.817 174.900 0.047 0.000 1.432 406 G CA -0.410 44.836 45.100 0.243 0.000 0.807 406 G HN 0.908 nan 8.290 nan 0.000 0.485 407 Y N 1.042 121.331 120.300 -0.018 0.000 2.326 407 Y HA 0.497 5.047 4.550 0.000 0.000 0.331 407 Y C -0.775 174.989 175.900 -0.226 0.000 0.962 407 Y CA -0.920 57.121 58.100 -0.099 0.000 1.167 407 Y CB 1.981 40.496 38.460 0.092 0.000 1.148 407 Y HN 0.453 nan 8.280 nan 0.000 0.463 408 D N 6.832 126.828 120.400 -0.673 0.000 2.374 408 D HA 0.059 4.699 4.640 0.000 0.000 0.240 408 D C 1.339 177.354 176.300 -0.475 0.000 1.229 408 D CA -0.071 53.608 54.000 -0.535 0.000 0.895 408 D CB 0.382 40.861 40.800 -0.535 0.000 1.046 408 D HN 0.727 nan 8.370 nan 0.000 0.498 409 I N 1.226 121.594 120.570 -0.336 0.000 2.567 409 I HA -0.170 4.000 4.170 0.000 0.000 0.257 409 I C 0.648 176.805 176.117 0.067 0.000 1.184 409 I CA 0.928 62.134 61.300 -0.157 0.000 1.451 409 I CB -0.276 37.572 38.000 -0.254 0.000 1.089 409 I HN 0.223 nan 8.210 nan 0.000 0.441 410 H N 1.738 120.716 119.070 -0.152 0.000 2.539 410 H HA 0.485 5.042 4.556 0.000 0.000 0.269 410 H C 1.203 176.462 175.328 -0.114 0.000 0.980 410 H CA -0.453 55.534 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 0.290 123.071 122.820 -0.065 0.000 2.445 411 A HA 0.184 4.504 4.320 0.000 0.000 0.242 411 A C 1.433 178.969 177.584 -0.080 0.000 1.075 411 A CA 0.297 52.265 52.037 -0.114 0.000 0.777 411 A CB 0.421 19.278 19.000 -0.237 0.000 1.013 411 A HN 0.352 nan 8.150 nan 0.000 0.493 412 S N 0.251 115.912 115.700 -0.064 0.000 2.345 412 S HA -0.098 4.372 4.470 0.000 0.000 0.220 412 S C 0.752 175.324 174.600 -0.047 0.000 1.031 412 S CA 1.555 59.728 58.200 -0.045 0.000 0.996 412 S CB -0.200 62.979 63.200 -0.035 0.000 0.882 412 S HN 0.885 nan 8.310 nan 0.000 0.445 413 D N 1.487 121.850 120.400 -0.061 0.000 2.443 413 D HA 0.313 4.953 4.640 0.000 0.000 0.221 413 D C -2.156 174.101 176.300 -0.072 0.000 1.097 413 D CA -2.602 51.368 54.000 -0.050 0.000 0.865 413 D CB 1.344 42.119 40.800 -0.042 0.000 1.034 413 D HN -0.079 nan 8.370 nan 0.000 0.511 414 P HA -0.140 nan 4.420 nan 0.000 0.221 414 P C 1.276 178.592 177.300 0.026 0.000 1.145 414 P CA 0.762 63.865 63.100 0.006 0.000 0.795 414 P CB 0.343 32.099 31.700 0.094 0.000 0.775 415 Q N -0.365 119.439 119.800 0.006 0.000 2.170 415 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 415 Q C 1.493 177.472 176.000 -0.035 0.000 0.976 415 Q CA 1.795 57.602 55.803 0.006 0.000 0.858 415 Q CB -0.607 28.136 28.738 0.007 0.000 0.907 415 Q HN 0.363 nan 8.270 nan 0.000 0.433 416 S N -1.809 113.848 115.700 -0.072 0.000 2.651 416 S HA 0.495 4.966 4.470 0.000 0.000 0.246 416 S C 1.095 175.581 174.600 -0.190 0.000 1.039 416 S CA 0.143 58.284 58.200 -0.099 0.000 1.013 416 S CB 0.807 63.968 63.200 -0.066 0.000 0.861 416 S HN 0.221 nan 8.310 nan 0.000 0.485 417 A N 1.244 123.882 122.820 -0.303 0.000 2.206 417 A HA 0.513 4.833 4.320 0.000 0.000 0.211 417 A C 1.368 178.590 177.584 -0.602 0.000 1.158 417 A CA 0.301 51.996 52.037 -0.571 0.000 0.761 417 A CB -0.895 17.508 19.000 -0.997 0.000 0.801 417 A HN 0.697 nan 8.150 nan 0.000 0.473 418 G N 0.082 108.684 108.800 -0.331 0.000 2.432 418 G HA2 0.428 4.388 3.960 0.000 0.000 0.239 418 G HA3 0.428 4.388 3.960 0.000 0.000 0.239 418 G C -0.109 174.656 174.900 -0.225 0.000 1.291 418 G CA -0.337 44.647 45.100 -0.194 0.000 0.863 418 G HN 0.268 nan 8.290 nan 0.000 0.560 419 R N 1.040 121.412 120.500 -0.212 0.000 2.621 419 R HA 0.461 4.801 4.340 0.000 0.000 0.284 419 R C -0.997 175.314 176.300 0.017 0.000 0.998 419 R CA -0.718 55.264 56.100 -0.196 0.000 0.895 419 R CB 2.182 32.111 30.300 -0.619 0.000 1.195 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.201 122.809 120.570 0.063 0.000 2.466 420 I HA 0.423 4.593 4.170 0.000 0.000 0.289 420 I C -0.591 175.593 176.117 0.112 0.000 1.026 420 I CA -1.043 60.323 61.300 0.111 0.000 1.078 420 I CB 2.407 40.447 38.000 0.067 0.000 1.249 420 I HN 0.090 nan 8.210 nan 0.000 0.429 421 V N 4.486 124.486 119.914 0.143 0.000 2.531 421 V HA 0.495 4.615 4.120 0.000 0.000 0.301 421 V C -0.046 176.014 176.094 -0.056 0.000 1.034 421 V CA -0.585 61.727 62.300 0.020 0.000 0.865 421 V CB 1.939 33.762 31.823 0.000 0.000 0.995 421 V HN 0.847 nan 8.190 nan 0.000 0.424 422 S N 3.565 119.146 115.700 -0.197 0.000 2.638 422 S HA 0.899 5.370 4.470 0.000 0.000 0.298 422 S C -1.039 173.317 174.600 -0.408 0.000 1.111 422 S CA -0.602 57.530 58.200 -0.114 0.000 1.027 422 S CB 1.656 64.840 63.200 -0.026 0.000 1.064 422 S HN 0.371 nan 8.310 nan 0.000 0.525 423 F N 0.497 120.474 119.950 0.045 0.000 2.578 423 F HA 0.472 5.000 4.527 0.000 0.000 0.311 423 F C -0.139 175.677 175.800 0.025 0.000 1.094 423 F CA -0.840 57.185 58.000 0.042 0.000 0.923 423 F CB 1.894 40.891 39.000 -0.004 0.000 1.230 423 F HN 0.766 nan 8.300 nan 0.000 0.450 424 D N 0.886 121.394 120.400 0.179 0.000 2.440 424 D HA 0.527 5.167 4.640 0.000 0.000 0.258 424 D C 0.640 177.011 176.300 0.118 0.000 1.092 424 D CA -0.676 53.389 54.000 0.109 0.000 1.016 424 D CB 1.134 41.960 40.800 0.044 0.000 1.141 424 D HN 0.520 nan 8.370 nan 0.000 0.552 425 A N -0.396 122.476 122.820 0.086 0.000 2.121 425 A HA 0.244 4.564 4.320 0.000 0.000 0.218 425 A C 1.819 179.448 177.584 0.075 0.000 1.154 425 A CA 1.310 53.398 52.037 0.086 0.000 0.679 425 A CB -0.924 18.117 19.000 0.069 0.000 0.795 425 A HN 0.656 nan 8.150 nan 0.000 0.458 426 A N -2.066 120.792 122.820 0.063 0.000 2.345 426 A HA 0.462 4.783 4.320 0.000 0.000 0.225 426 A C 1.590 179.215 177.584 0.068 0.000 1.243 426 A CA 1.016 53.084 52.037 0.053 0.000 0.875 426 A CB -0.571 18.447 19.000 0.030 0.000 0.929 426 A HN 1.696 nan 8.150 nan 0.000 0.502 427 G N -1.536 107.326 108.800 0.102 0.000 2.176 427 G HA2 -0.041 3.920 3.960 0.000 0.000 0.232 427 G HA3 -0.041 3.920 3.960 0.000 0.000 0.232 427 G C 0.760 175.799 174.900 0.232 0.000 0.986 427 G CA 0.073 45.267 45.100 0.155 0.000 0.643 427 G HN 1.416 nan 8.290 nan 0.000 0.522 428 G N 0.548 109.419 108.800 0.119 0.000 2.432 428 G HA2 0.447 4.407 3.960 0.000 0.000 0.239 428 G HA3 0.447 4.407 3.960 0.000 0.000 0.239 428 G C 0.491 175.419 174.900 0.046 0.000 1.291 428 G CA 0.497 45.594 45.100 -0.005 0.000 0.863 428 G HN 1.091 nan 8.290 nan 0.000 0.560 429 W N 1.208 122.412 121.300 -0.159 0.000 2.950 429 W HA 0.650 5.310 4.660 0.000 0.000 0.340 429 W C -1.281 175.047 176.519 -0.319 0.000 1.139 429 W CA -1.572 55.516 57.345 -0.429 0.000 1.188 429 W CB 1.514 30.652 29.460 -0.537 0.000 1.426 429 W HN 0.481 nan 8.180 nan 0.000 0.531 430 N N 1.385 120.023 118.700 -0.104 0.000 2.454 430 N HA 0.401 5.141 4.740 0.000 0.000 0.291 430 N C -1.618 173.913 175.510 0.036 0.000 1.079 430 N CA -0.507 52.503 53.050 -0.066 0.000 0.893 430 N CB 1.836 40.239 38.487 -0.140 0.000 1.512 430 N HN 0.448 nan 8.380 nan 0.000 0.497 431 I N 1.936 122.596 120.570 0.150 0.000 2.421 431 I HA 0.117 4.287 4.170 0.000 0.000 0.291 431 I C 0.530 176.662 176.117 0.024 0.000 1.089 431 I CA -0.363 61.005 61.300 0.114 0.000 1.354 431 I CB 0.534 38.638 38.000 0.174 0.000 1.413 431 I HN 0.547 nan 8.210 nan 0.000 0.513 432 E N 6.032 126.228 120.200 -0.007 0.000 2.376 432 E HA -0.001 4.350 4.350 0.000 0.000 0.266 432 E C 0.148 176.710 176.600 -0.064 0.000 1.009 432 E CA 0.608 56.972 56.400 -0.059 0.000 0.902 432 E CB 0.624 30.277 29.700 -0.078 0.000 0.972 432 E HN 0.529 nan 8.360 nan 0.000 0.439 433 E N 3.127 123.274 120.200 -0.089 0.000 2.526 433 E HA 0.074 4.425 4.350 0.000 0.000 0.208 433 E C 0.191 176.731 176.600 -0.100 0.000 0.997 433 E CA 0.037 56.393 56.400 -0.073 0.000 0.961 433 E CB 0.522 30.190 29.700 -0.053 0.000 1.030 433 E HN 0.566 nan 8.360 nan 0.000 0.483 434 E N -0.080 120.008 120.200 -0.186 0.000 2.481 434 E HA 0.107 4.457 4.350 0.000 0.000 0.198 434 E C 0.988 177.366 176.600 -0.370 0.000 1.027 434 E CA 0.336 56.582 56.400 -0.257 0.000 0.900 434 E CB 0.988 30.476 29.700 -0.353 0.000 0.993 434 E HN 0.332 nan 8.360 nan 0.000 0.482 435 G N 1.223 109.845 108.800 -0.296 0.000 2.259 435 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 435 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 435 G C -0.116 174.607 174.900 -0.296 0.000 1.001 435 G CA 0.290 45.233 45.100 -0.262 0.000 0.627 435 G HN 0.302 nan 8.290 nan 0.000 0.501 436 Y N -1.500 118.602 120.300 -0.330 0.000 2.670 436 Y HA 0.875 5.425 4.550 0.000 0.000 0.334 436 Y C -0.702 175.132 175.900 -0.111 0.000 1.185 436 Y CA -1.087 56.885 58.100 -0.213 0.000 1.053 436 Y CB 1.008 39.291 38.460 -0.295 0.000 1.298 436 Y HN 0.507 nan 8.280 nan 0.000 0.459 437 Q N 1.358 121.265 119.800 0.177 0.000 2.687 437 Q HA 0.873 5.213 4.340 0.000 0.000 0.295 437 Q C -2.121 173.968 176.000 0.148 0.000 0.920 437 Q CA -0.112 55.759 55.803 0.114 0.000 0.766 437 Q CB 2.461 31.216 28.738 0.028 0.000 1.467 437 Q HN 1.463 nan 8.270 nan 0.000 0.415 438 A N 0.620 123.508 122.820 0.113 0.000 2.604 438 A HA 0.823 5.144 4.320 0.000 0.000 0.295 438 A C -1.759 175.871 177.584 0.078 0.000 1.067 438 A CA -0.174 51.923 52.037 0.100 0.000 0.683 438 A CB 1.770 20.831 19.000 0.101 0.000 1.281 438 A HN 0.840 nan 8.150 nan 0.000 0.407 439 V N 0.557 120.518 119.914 0.078 0.000 3.007 439 V HA 0.935 5.055 4.120 0.000 0.000 0.311 439 V C 0.282 176.415 176.094 0.066 0.000 1.120 439 V CA 1.105 63.447 62.300 0.071 0.000 0.980 439 V CB 1.870 33.746 31.823 0.088 0.000 1.033 439 V HN 2.894 nan 8.190 nan 0.000 0.429 440 G N 3.219 112.053 108.800 0.056 0.000 2.462 440 G HA2 -0.002 3.959 3.960 0.000 0.000 0.685 440 G HA3 -0.002 3.959 3.960 0.000 0.000 0.685 440 G C 0.573 175.503 174.900 0.050 0.000 1.295 440 G CA 0.380 45.512 45.100 0.054 0.000 0.941 440 G HN 2.006 nan 8.290 nan 0.000 0.554 441 S N -1.273 114.460 115.700 0.056 0.000 2.442 441 S HA 0.159 4.630 4.470 0.000 0.000 0.236 441 S C 2.017 176.685 174.600 0.113 0.000 1.007 441 S CA 1.963 60.203 58.200 0.067 0.000 0.965 441 S CB 0.038 63.278 63.200 0.066 0.000 0.773 441 S HN 2.143 nan 8.310 nan 0.000 0.504 442 G N 0.965 109.845 108.800 0.133 0.000 3.277 442 G HA2 0.249 4.209 3.960 0.000 0.000 0.243 442 G HA3 0.249 4.209 3.960 0.000 0.000 0.243 442 G C 1.236 176.232 174.900 0.161 0.000 1.107 442 G CA 0.321 45.569 45.100 0.247 0.000 0.771 442 G HN 0.622 nan 8.290 nan 0.000 0.544 443 S N 0.551 116.286 115.700 0.060 0.000 2.383 443 S HA -0.102 4.368 4.470 0.000 0.000 0.229 443 S C 2.188 176.778 174.600 -0.017 0.000 1.030 443 S CA 0.783 59.005 58.200 0.036 0.000 1.002 443 S CB -0.241 62.978 63.200 0.031 0.000 0.829 443 S HN 0.103 nan 8.310 nan 0.000 0.467 444 L N 0.736 121.868 121.223 -0.153 0.000 1.994 444 L HA 0.076 4.416 4.340 0.000 0.000 0.208 444 L C 2.385 179.131 176.870 -0.206 0.000 1.071 444 L CA 1.684 56.369 54.840 -0.258 0.000 0.745 444 L CB -1.226 40.538 42.059 -0.493 0.000 0.892 444 L HN 0.272 nan 8.230 nan 0.000 0.431 445 F N -0.687 119.277 119.950 0.023 0.000 2.171 445 F HA -0.177 4.350 4.527 0.001 0.000 0.300 445 F C 2.444 178.254 175.800 0.017 0.000 1.090 445 F CA 1.008 59.018 58.000 0.018 0.000 1.293 445 F CB -1.395 37.611 39.000 0.010 0.000 1.013 445 F HN 0.079 nan 8.300 nan 0.000 0.486 446 A N 0.047 122.977 122.820 0.183 0.000 1.898 446 A HA -0.164 4.156 4.320 0.000 0.000 0.216 446 A C 2.250 179.857 177.584 0.040 0.000 1.181 446 A CA 1.479 53.580 52.037 0.106 0.000 0.620 446 A CB -0.562 18.496 19.000 0.096 0.000 0.819 446 A HN 0.318 nan 8.150 nan 0.000 0.442 447 K N -0.226 120.206 120.400 0.055 0.000 2.103 447 K HA -0.022 4.299 4.320 0.000 0.000 0.204 447 K C 2.231 178.853 176.600 0.038 0.000 1.052 447 K CA 1.306 57.639 56.287 0.077 0.000 0.945 447 K CB -0.121 32.481 32.500 0.169 0.000 0.722 447 K HN 0.395 nan 8.250 nan 0.000 0.443 448 S N 0.441 116.169 115.700 0.046 0.000 2.423 448 S HA -0.107 4.363 4.470 0.000 0.000 0.231 448 S C 1.961 176.580 174.600 0.032 0.000 1.014 448 S CA 1.103 59.334 58.200 0.051 0.000 0.965 448 S CB -0.058 63.181 63.200 0.065 0.000 0.785 448 S HN 0.287 nan 8.310 nan 0.000 0.495 449 S N 1.306 117.021 115.700 0.025 0.000 2.357 449 S HA 0.049 4.519 4.470 0.000 0.000 0.221 449 S C 1.908 176.467 174.600 -0.069 0.000 1.031 449 S CA 0.871 59.077 58.200 0.010 0.000 0.982 449 S CB -0.288 62.938 63.200 0.044 0.000 0.853 449 S HN 0.428 nan 8.310 nan 0.000 0.458 450 M N 1.022 120.502 119.600 -0.199 0.000 2.213 450 M HA -0.088 4.392 4.480 0.000 0.000 0.263 450 M C 2.316 178.366 176.300 -0.417 0.000 1.062 450 M CA 1.355 56.398 55.300 -0.427 0.000 1.105 450 M CB -0.350 31.717 32.600 -0.888 0.000 1.385 450 M HN 0.306 nan 8.290 nan 0.000 0.417 451 K N 0.501 120.742 120.400 -0.265 0.000 2.113 451 K HA -0.189 4.131 4.320 0.000 0.000 0.208 451 K C 1.786 178.422 176.600 0.060 0.000 1.047 451 K CA 1.260 57.564 56.287 0.028 0.000 0.928 451 K CB 0.163 32.731 32.500 0.113 0.000 0.716 451 K HN 0.157 nan 8.250 nan 0.000 0.446 452 K N 0.101 120.515 120.400 0.023 0.000 2.262 452 K HA 0.035 4.356 4.320 0.000 0.000 0.200 452 K C 1.901 178.524 176.600 0.039 0.000 1.049 452 K CA 0.604 56.914 56.287 0.039 0.000 0.979 452 K CB 0.285 32.804 32.500 0.032 0.000 0.773 452 K HN 0.244 nan 8.250 nan 0.000 0.474 453 L N -0.710 120.528 121.223 0.024 0.000 2.513 453 L HA 0.059 4.400 4.340 0.000 0.000 0.222 453 L C 2.021 178.931 176.870 0.067 0.000 1.096 453 L CA 0.071 54.928 54.840 0.029 0.000 0.857 453 L CB -0.223 41.842 42.059 0.010 0.000 1.026 453 L HN -0.009 nan 8.230 nan 0.000 0.469 454 Y N 1.688 121.960 120.300 -0.047 0.000 2.333 454 Y HA -0.267 4.283 4.550 0.001 0.000 0.290 454 Y C 2.786 178.713 175.900 0.046 0.000 1.144 454 Y CA 1.217 59.319 58.100 0.003 0.000 1.228 454 Y CB -0.196 38.300 38.460 0.060 0.000 0.985 454 Y HN 0.263 nan 8.280 nan 0.000 0.542 455 S N -0.772 114.926 115.700 -0.003 0.000 2.469 455 S HA -0.227 4.243 4.470 0.000 0.000 0.238 455 S C 1.554 176.094 174.600 -0.101 0.000 0.998 455 S CA 1.289 59.447 58.200 -0.070 0.000 0.957 455 S CB -0.497 62.707 63.200 0.006 0.000 0.764 455 S HN 0.680 nan 8.310 nan 0.000 0.514 456 Q N 0.632 120.384 119.800 -0.080 0.000 2.451 456 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 456 Q C -0.333 175.611 176.000 -0.093 0.000 0.947 456 Q CA 0.105 55.868 55.803 -0.067 0.000 0.937 456 Q CB 0.123 28.839 28.738 -0.037 0.000 1.025 456 Q HN 0.411 nan 8.270 nan 0.000 0.511 457 V N 1.927 121.740 119.914 -0.168 0.000 2.427 457 V HA 0.034 4.154 4.120 0.000 0.000 0.268 457 V C 1.022 177.043 176.094 -0.121 0.000 1.046 457 V CA 0.782 62.992 62.300 -0.150 0.000 0.970 457 V CB 0.873 32.572 31.823 -0.208 0.000 1.001 457 V HN 0.359 nan 8.190 nan 0.000 0.476 458 T N -0.822 113.703 114.554 -0.049 0.000 3.009 458 T HA 0.266 4.616 4.350 0.000 0.000 0.267 458 T C 0.018 174.741 174.700 0.040 0.000 0.942 458 T CA 0.254 62.347 62.100 -0.012 0.000 0.883 458 T CB 0.349 69.204 68.868 -0.022 0.000 1.192 458 T HN 0.694 nan 8.240 nan 0.000 0.524 459 D N -0.818 119.591 120.400 0.015 0.000 2.713 459 D HA 0.412 5.052 4.640 0.000 0.000 0.306 459 D C 1.294 177.385 176.300 -0.349 0.000 1.299 459 D CA -0.202 53.795 54.000 -0.005 0.000 0.823 459 D CB 0.582 41.364 40.800 -0.029 0.000 1.353 459 D HN -0.024 nan 8.370 nan 0.000 0.447 460 G N -0.522 107.866 108.800 -0.686 0.000 2.442 460 G HA2 -0.265 3.696 3.960 0.000 0.000 0.219 460 G HA3 -0.265 3.696 3.960 0.000 0.000 0.219 460 G C 0.963 175.539 174.900 -0.541 0.000 1.141 460 G CA 1.068 45.428 45.100 -1.233 0.000 0.763 460 G HN 0.565 nan 8.290 nan 0.000 0.554 461 D N 0.663 120.885 120.400 -0.295 0.000 2.097 461 D HA -0.122 4.518 4.640 0.000 0.000 0.197 461 D C 2.981 179.195 176.300 -0.144 0.000 0.984 461 D CA 1.619 55.514 54.000 -0.175 0.000 0.826 461 D CB -0.101 40.630 40.800 -0.116 0.000 0.973 461 D HN 0.416 nan 8.370 nan 0.000 0.460 462 S N -0.386 115.235 115.700 -0.133 0.000 2.406 462 S HA -0.027 4.443 4.470 0.000 0.000 0.228 462 S C 2.226 176.783 174.600 -0.072 0.000 1.020 462 S CA 1.191 59.339 58.200 -0.087 0.000 0.965 462 S CB -0.628 62.531 63.200 -0.069 0.000 0.798 462 S HN 0.229 nan 8.310 nan 0.000 0.488 463 G N 2.143 110.876 108.800 -0.112 0.000 2.421 463 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 463 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 463 G C 1.358 176.251 174.900 -0.012 0.000 1.171 463 G CA 1.032 46.115 45.100 -0.027 0.000 0.775 463 G HN 0.467 nan 8.290 nan 0.000 0.543 464 L N 0.648 121.821 121.223 -0.083 0.000 2.046 464 L HA 0.064 4.404 4.340 0.000 0.000 0.208 464 L C 2.735 179.594 176.870 -0.018 0.000 1.077 464 L CA 2.224 57.039 54.840 -0.040 0.000 0.747 464 L CB -0.600 41.416 42.059 -0.072 0.000 0.896 464 L HN 0.264 nan 8.230 nan 0.000 0.432 465 R N -1.103 119.376 120.500 -0.036 0.000 2.073 465 R HA -0.135 4.205 4.340 0.000 0.000 0.234 465 R C 2.085 178.382 176.300 -0.005 0.000 1.134 465 R CA 1.936 58.020 56.100 -0.028 0.000 0.952 465 R CB -0.355 29.920 30.300 -0.042 0.000 0.850 465 R HN 0.341 nan 8.270 nan 0.000 0.433 466 V N 1.106 121.025 119.914 0.007 0.000 2.407 466 V HA -0.226 3.894 4.120 0.000 0.000 0.248 466 V C 2.484 178.602 176.094 0.040 0.000 1.055 466 V CA 1.877 64.193 62.300 0.027 0.000 1.049 466 V CB -0.665 31.190 31.823 0.054 0.000 0.662 466 V HN 0.565 nan 8.190 nan 0.000 0.455 467 A N -0.237 122.616 122.820 0.054 0.000 1.877 467 A HA -0.164 4.156 4.320 0.000 0.000 0.216 467 A C 2.379 180.002 177.584 0.065 0.000 1.186 467 A CA 2.117 54.193 52.037 0.065 0.000 0.620 467 A CB -0.687 18.360 19.000 0.079 0.000 0.822 467 A HN 0.339 nan 8.150 nan 0.000 0.443 468 V N -0.059 119.889 119.914 0.057 0.000 2.427 468 V HA -0.245 3.875 4.120 0.000 0.000 0.248 468 V C 2.489 178.643 176.094 0.100 0.000 1.051 468 V CA 2.277 64.623 62.300 0.075 0.000 1.048 468 V CB -0.667 31.188 31.823 0.052 0.000 0.666 468 V HN 0.783 nan 8.190 nan 0.000 0.456 469 E N 0.199 120.437 120.200 0.064 0.000 2.106 469 E HA -0.168 4.183 4.350 0.000 0.000 0.192 469 E C 2.225 178.899 176.600 0.123 0.000 0.984 469 E CA 1.117 57.562 56.400 0.075 0.000 0.806 469 E CB -0.197 29.510 29.700 0.011 0.000 0.750 469 E HN 0.570 nan 8.360 nan 0.000 0.458 470 A N 0.748 123.618 122.820 0.083 0.000 1.902 470 A HA -0.157 4.163 4.320 0.000 0.000 0.217 470 A C 2.043 179.690 177.584 0.105 0.000 1.181 470 A CA 0.980 53.062 52.037 0.076 0.000 0.623 470 A CB -0.527 18.493 19.000 0.033 0.000 0.818 470 A HN 0.302 nan 8.150 nan 0.000 0.443 471 L N -1.794 119.494 121.223 0.109 0.000 2.046 471 L HA -0.137 4.203 4.340 0.000 0.000 0.208 471 L C 2.310 179.245 176.870 0.109 0.000 1.077 471 L CA 1.857 56.759 54.840 0.103 0.000 0.747 471 L CB -1.384 40.736 42.059 0.101 0.000 0.896 471 L HN 0.602 nan 8.230 nan 0.000 0.432 472 Y N 0.504 120.822 120.300 0.029 0.000 2.145 472 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 472 Y C 2.418 178.319 175.900 0.001 0.000 1.145 472 Y CA 1.977 60.087 58.100 0.017 0.000 1.148 472 Y CB -0.067 38.406 38.460 0.020 0.000 0.981 472 Y HN 0.261 nan 8.280 nan 0.000 0.507 473 D N -0.136 120.366 120.400 0.170 0.000 2.144 473 D HA -0.162 4.478 4.640 0.000 0.000 0.199 473 D C 2.246 178.534 176.300 -0.019 0.000 0.984 473 D CA 1.271 55.316 54.000 0.075 0.000 0.834 473 D CB -0.426 40.446 40.800 0.120 0.000 0.955 473 D HN 0.493 nan 8.370 nan 0.000 0.465 474 A N 1.236 124.080 122.820 0.041 0.000 1.877 474 A HA -0.097 4.223 4.320 0.000 0.000 0.216 474 A C 2.339 179.879 177.584 -0.073 0.000 1.186 474 A CA 2.298 54.373 52.037 0.063 0.000 0.620 474 A CB -0.679 18.388 19.000 0.112 0.000 0.822 474 A HN 0.243 nan 8.150 nan 0.000 0.443 475 A N -0.534 122.215 122.820 -0.119 0.000 1.969 475 A HA -0.146 4.174 4.320 0.000 0.000 0.218 475 A C 1.832 179.262 177.584 -0.257 0.000 1.169 475 A CA 1.977 53.908 52.037 -0.177 0.000 0.635 475 A CB -0.600 18.280 19.000 -0.199 0.000 0.810 475 A HN 0.478 nan 8.150 nan 0.000 0.445 476 D N -0.163 120.041 120.400 -0.327 0.000 2.182 476 D HA -0.121 4.519 4.640 0.000 0.000 0.201 476 D C 0.882 176.996 176.300 -0.311 0.000 0.986 476 D CA 1.449 55.261 54.000 -0.314 0.000 0.847 476 D CB -0.030 40.608 40.800 -0.270 0.000 0.942 476 D HN 0.417 nan 8.370 nan 0.000 0.467 477 D N -1.019 119.111 120.400 -0.450 0.000 2.449 477 D HA 0.046 4.686 4.640 0.000 0.000 0.210 477 D C -0.346 175.563 176.300 -0.651 0.000 1.094 477 D CA 0.060 53.616 54.000 -0.740 0.000 0.846 477 D CB 0.531 40.426 40.800 -1.508 0.000 1.003 477 D HN 0.184 nan 8.370 nan 0.000 0.504 478 D N -0.019 120.166 120.400 -0.358 0.000 2.471 478 D HA 0.079 4.719 4.640 0.000 0.000 0.245 478 D C 1.151 177.409 176.300 -0.070 0.000 1.116 478 D CA -0.433 53.508 54.000 -0.098 0.000 0.853 478 D CB 1.488 42.349 40.800 0.102 0.000 1.123 478 D HN -0.190 nan 8.370 nan 0.000 0.540 479 S N 2.535 118.204 115.700 -0.051 0.000 2.474 479 S HA -0.086 4.384 4.470 0.000 0.000 0.235 479 S C 1.723 176.307 174.600 -0.027 0.000 0.997 479 S CA 0.633 58.804 58.200 -0.048 0.000 0.949 479 S CB -0.091 63.087 63.200 -0.037 0.000 0.766 479 S HN 0.441 nan 8.310 nan 0.000 0.517 480 A N 0.621 123.439 122.820 -0.003 0.000 2.251 480 A HA 0.353 4.673 4.320 0.000 0.000 0.209 480 A C 0.846 178.432 177.584 0.004 0.000 1.187 480 A CA 0.203 52.243 52.037 0.005 0.000 0.823 480 A CB -0.229 18.785 19.000 0.022 0.000 0.846 480 A HN 0.445 nan 8.150 nan 0.000 0.486 481 T N 0.216 114.767 114.554 -0.006 0.000 2.797 481 T HA 0.539 4.889 4.350 0.000 0.000 0.279 481 T C 0.254 174.930 174.700 -0.040 0.000 0.991 481 T CA -0.037 62.058 62.100 -0.009 0.000 0.979 481 T CB 1.597 70.472 68.868 0.011 0.000 0.943 481 T HN 0.308 nan 8.240 nan 0.000 0.444 482 G N 1.324 110.102 108.800 -0.037 0.000 2.356 482 G HA2 0.568 4.529 3.960 0.000 0.000 0.298 482 G HA3 0.568 4.529 3.960 0.000 0.000 0.298 482 G C 0.348 175.207 174.900 -0.068 0.000 1.145 482 G CA -0.593 44.473 45.100 -0.057 0.000 0.850 482 G HN 0.865 nan 8.290 nan 0.000 0.487 483 G N 1.290 110.028 108.800 -0.104 0.000 2.557 483 G HA2 0.589 4.549 3.960 0.000 0.000 0.292 483 G HA3 0.589 4.549 3.960 0.000 0.000 0.292 483 G C -2.427 172.432 174.900 -0.069 0.000 1.237 483 G CA -1.150 43.884 45.100 -0.111 0.000 0.978 483 G HN 0.527 nan 8.290 nan 0.000 0.498 484 P HA 0.093 nan 4.420 nan 0.000 0.262 484 P C -0.808 176.363 177.300 -0.215 0.000 1.182 484 P CA 0.124 63.175 63.100 -0.081 0.000 0.761 484 P CB 0.693 32.503 31.700 0.183 0.000 0.795 485 D N 3.435 123.576 120.400 -0.432 0.000 2.467 485 D HA 0.099 4.739 4.640 0.000 0.000 0.220 485 D C 0.640 176.714 176.300 -0.376 0.000 1.103 485 D CA -0.353 53.458 54.000 -0.315 0.000 0.886 485 D CB 0.505 41.158 40.800 -0.245 0.000 1.025 485 D HN -0.021 nan 8.370 nan 0.000 0.514 486 L N 3.777 124.889 121.223 -0.185 0.000 2.217 486 L HA -0.055 4.285 4.340 0.000 0.000 0.211 486 L C 2.368 179.217 176.870 -0.036 0.000 1.107 486 L CA 0.744 55.547 54.840 -0.061 0.000 0.783 486 L CB -0.478 41.606 42.059 0.042 0.000 0.919 486 L HN 0.338 nan 8.230 nan 0.000 0.442 487 V N -0.557 119.326 119.914 -0.053 0.000 2.307 487 V HA -0.239 3.882 4.120 0.000 0.000 0.245 487 V C 2.499 178.571 176.094 -0.036 0.000 1.045 487 V CA 1.650 63.931 62.300 -0.032 0.000 1.024 487 V CB -0.438 31.366 31.823 -0.032 0.000 0.651 487 V HN 0.398 nan 8.190 nan 0.000 0.449 488 R N -0.235 120.223 120.500 -0.070 0.000 2.246 488 R HA 0.212 4.553 4.340 0.000 0.000 0.199 488 R C 1.447 177.713 176.300 -0.057 0.000 0.984 488 R CA 0.654 56.718 56.100 -0.060 0.000 1.015 488 R CB 0.065 30.321 30.300 -0.073 0.000 0.930 488 R HN 0.590 nan 8.270 nan 0.000 0.475 489 G N 2.029 110.766 108.800 -0.105 0.000 2.256 489 G HA2 -0.252 3.708 3.960 0.000 0.000 0.272 489 G HA3 -0.252 3.708 3.960 0.000 0.000 0.272 489 G C -0.127 174.708 174.900 -0.108 0.000 1.076 489 G CA -0.080 45.003 45.100 -0.028 0.000 0.882 489 G HN 0.223 nan 8.290 nan 0.000 0.497 490 I N -0.481 119.826 120.570 -0.437 0.000 2.406 490 I HA 0.715 4.885 4.170 0.000 0.000 0.290 490 I C 0.010 175.769 176.117 -0.598 0.000 0.999 490 I CA -1.002 60.121 61.300 -0.295 0.000 1.124 490 I CB 1.257 39.156 38.000 -0.168 0.000 1.289 490 I HN 0.021 nan 8.210 nan 0.000 0.441 491 F N 5.167 125.124 119.950 0.012 0.000 2.611 491 F HA 0.585 5.113 4.527 0.000 0.000 0.324 491 F C -2.277 173.531 175.800 0.013 0.000 1.061 491 F CA -2.457 55.554 58.000 0.018 0.000 0.954 491 F CB 0.959 39.970 39.000 0.019 0.000 1.301 491 F HN 0.183 nan 8.300 nan 0.000 0.482 492 P HA 0.098 nan 4.420 nan 0.000 0.268 492 P C -0.509 176.854 177.300 0.106 0.000 1.208 492 P CA -0.120 63.052 63.100 0.120 0.000 0.777 492 P CB 0.377 32.147 31.700 0.117 0.000 0.875 493 T N -1.277 113.310 114.554 0.056 0.000 2.943 493 T HA 0.810 5.161 4.350 0.000 0.000 0.284 493 T C -0.596 174.120 174.700 0.028 0.000 1.015 493 T CA -0.796 61.325 62.100 0.035 0.000 1.042 493 T CB 1.483 70.351 68.868 -0.001 0.000 1.055 493 T HN 0.458 nan 8.240 nan 0.000 0.500 494 A N 1.186 124.021 122.820 0.026 0.000 2.549 494 A HA 0.735 5.056 4.320 0.000 0.000 0.297 494 A C -1.166 176.439 177.584 0.035 0.000 1.061 494 A CA -0.804 51.253 52.037 0.034 0.000 0.690 494 A CB 1.838 20.859 19.000 0.036 0.000 1.287 494 A HN 0.894 nan 8.150 nan 0.000 0.402 495 V N 2.434 122.379 119.914 0.052 0.000 2.656 495 V HA 0.523 4.643 4.120 0.000 0.000 0.307 495 V C -0.517 175.629 176.094 0.086 0.000 1.051 495 V CA -0.381 61.956 62.300 0.061 0.000 0.893 495 V CB 1.786 33.651 31.823 0.071 0.000 0.999 495 V HN 0.767 nan 8.190 nan 0.000 0.426 496 I N 5.120 125.739 120.570 0.081 0.000 2.474 496 I HA 0.547 4.718 4.170 0.000 0.000 0.294 496 I C -0.914 175.271 176.117 0.113 0.000 1.005 496 I CA -0.545 60.831 61.300 0.125 0.000 1.113 496 I CB 1.976 40.036 38.000 0.100 0.000 1.289 496 I HN 0.457 nan 8.210 nan 0.000 0.436 497 I N 5.439 126.102 120.570 0.155 0.000 2.447 497 I HA 0.347 4.517 4.170 0.000 0.000 0.287 497 I C -0.965 175.186 176.117 0.056 0.000 1.023 497 I CA -0.530 60.831 61.300 0.100 0.000 1.083 497 I CB 1.741 39.834 38.000 0.156 0.000 1.245 497 I HN 0.539 nan 8.210 nan 0.000 0.434 498 D N 4.775 125.110 120.400 -0.110 0.000 2.846 498 D HA 0.457 5.098 4.640 0.000 0.000 0.273 498 D C 0.921 176.720 176.300 -0.836 0.000 1.145 498 D CA -0.487 53.262 54.000 -0.418 0.000 1.091 498 D CB 0.655 41.371 40.800 -0.141 0.000 1.364 498 D HN 0.344 nan 8.370 nan 0.000 0.613 499 A N -0.622 121.672 122.820 -0.877 0.000 2.024 499 A HA -0.132 4.189 4.320 0.000 0.000 0.220 499 A C 1.227 178.778 177.584 -0.056 0.000 1.164 499 A CA 1.643 53.362 52.037 -0.530 0.000 0.643 499 A CB -0.758 18.137 19.000 -0.175 0.000 0.806 499 A HN 0.509 nan 8.150 nan 0.000 0.451 500 D N -0.824 119.522 120.400 -0.091 0.000 2.340 500 D HA 0.347 4.988 4.640 0.000 0.000 0.220 500 D C 1.091 177.304 176.300 -0.145 0.000 1.039 500 D CA 1.249 55.222 54.000 -0.045 0.000 0.866 500 D CB 0.170 40.943 40.800 -0.046 0.000 0.913 500 D HN 0.616 nan 8.370 nan 0.000 0.523 501 G N 0.404 109.051 108.800 -0.254 0.000 2.525 501 G HA2 0.118 4.078 3.960 0.000 0.000 0.685 501 G HA3 0.118 4.078 3.960 0.000 0.000 0.685 501 G C -0.661 174.072 174.900 -0.279 0.000 1.290 501 G CA -0.511 44.231 45.100 -0.597 0.000 0.915 501 G HN 0.335 nan 8.290 nan 0.000 0.548 502 A N -0.724 121.944 122.820 -0.254 0.000 2.366 502 A HA 0.872 5.192 4.320 0.000 0.000 0.272 502 A C 0.645 178.194 177.584 -0.059 0.000 1.135 502 A CA 0.437 52.425 52.037 -0.082 0.000 0.804 502 A CB 0.635 19.621 19.000 -0.024 0.000 1.064 502 A HN 2.399 nan 8.150 nan 0.000 0.499 503 V N 0.148 120.051 119.914 -0.017 0.000 2.841 503 V HA 0.518 4.638 4.120 0.000 0.000 0.310 503 V C -0.846 175.255 176.094 0.012 0.000 1.090 503 V CA -1.179 61.116 62.300 -0.009 0.000 0.930 503 V CB 1.954 33.766 31.823 -0.018 0.000 1.014 503 V HN 0.738 nan 8.190 nan 0.000 0.425 504 D N 2.492 122.901 120.400 0.014 0.000 2.425 504 D HA 0.302 4.942 4.640 0.000 0.000 0.247 504 D C 0.075 176.381 176.300 0.010 0.000 1.147 504 D CA 0.282 54.293 54.000 0.019 0.000 0.879 504 D CB 1.970 42.784 40.800 0.022 0.000 1.179 504 D HN 0.548 nan 8.370 nan 0.000 0.456 505 V N 4.990 124.910 119.914 0.010 0.000 2.555 505 V HA 0.125 4.245 4.120 0.000 0.000 0.286 505 V C -1.832 174.257 176.094 -0.008 0.000 1.044 505 V CA -1.291 61.008 62.300 -0.002 0.000 1.026 505 V CB 0.787 32.608 31.823 -0.003 0.000 0.981 505 V HN 0.414 nan 8.190 nan 0.000 0.480 506 P HA 0.075 nan 4.420 nan 0.000 0.268 506 P C 0.903 178.178 177.300 -0.041 0.000 1.204 506 P CA -0.032 63.053 63.100 -0.024 0.000 0.768 506 P CB 0.603 32.284 31.700 -0.032 0.000 0.842 507 E N 2.584 122.767 120.200 -0.029 0.000 2.114 507 E HA -0.282 4.068 4.350 0.000 0.000 0.199 507 E C 1.559 178.061 176.600 -0.164 0.000 1.008 507 E CA 2.113 58.483 56.400 -0.050 0.000 0.810 507 E CB -0.163 29.547 29.700 0.016 0.000 0.739 507 E HN 0.520 nan 8.360 nan 0.000 0.456 508 S N 0.226 115.849 115.700 -0.127 0.000 2.383 508 S HA -0.239 4.231 4.470 0.000 0.000 0.229 508 S C 2.095 176.584 174.600 -0.186 0.000 1.030 508 S CA 1.343 59.447 58.200 -0.161 0.000 1.002 508 S CB -0.401 62.744 63.200 -0.092 0.000 0.829 508 S HN 0.291 nan 8.310 nan 0.000 0.467 509 R N 0.698 121.115 120.500 -0.139 0.000 2.090 509 R HA 0.201 4.541 4.340 0.000 0.000 0.228 509 R C 2.240 178.450 176.300 -0.151 0.000 1.110 509 R CA 1.287 57.313 56.100 -0.123 0.000 0.973 509 R CB -0.344 29.906 30.300 -0.083 0.000 0.869 509 R HN 0.516 nan 8.270 nan 0.000 0.440 510 I N 0.464 120.932 120.570 -0.170 0.000 2.315 510 I HA -0.188 3.982 4.170 0.000 0.000 0.248 510 I C 2.446 178.368 176.117 -0.325 0.000 1.117 510 I CA 1.109 62.312 61.300 -0.162 0.000 1.404 510 I CB -0.261 37.693 38.000 -0.075 0.000 1.071 510 I HN 0.247 nan 8.210 nan 0.000 0.419 511 A N 0.308 122.724 122.820 -0.674 0.000 1.902 511 A HA -0.274 4.047 4.320 0.000 0.000 0.217 511 A C 2.325 179.654 177.584 -0.424 0.000 1.181 511 A CA 1.988 53.350 52.037 -1.124 0.000 0.623 511 A CB -0.631 17.569 19.000 -1.334 0.000 0.818 511 A HN 0.507 nan 8.150 nan 0.000 0.443 512 E N -0.638 119.396 120.200 -0.277 0.000 2.051 512 E HA -0.190 4.160 4.350 0.000 0.000 0.192 512 E C 1.809 178.344 176.600 -0.110 0.000 0.991 512 E CA 1.145 57.455 56.400 -0.150 0.000 0.799 512 E CB -0.157 29.470 29.700 -0.121 0.000 0.748 512 E HN 0.353 nan 8.360 nan 0.000 0.449 513 L N 1.043 122.200 121.223 -0.110 0.000 2.012 513 L HA -0.158 4.182 4.340 0.000 0.000 0.210 513 L C 2.508 179.341 176.870 -0.061 0.000 1.073 513 L CA 2.060 56.853 54.840 -0.077 0.000 0.748 513 L CB -1.404 40.618 42.059 -0.062 0.000 0.891 513 L HN 0.231 nan 8.230 nan 0.000 0.431 514 A N -0.852 121.951 122.820 -0.028 0.000 1.902 514 A HA -0.234 4.086 4.320 0.000 0.000 0.217 514 A C 2.492 180.084 177.584 0.013 0.000 1.181 514 A CA 1.722 53.790 52.037 0.053 0.000 0.623 514 A CB -0.466 18.695 19.000 0.269 0.000 0.818 514 A HN 0.355 nan 8.150 nan 0.000 0.443 515 R N -0.663 119.844 120.500 0.013 0.000 2.096 515 R HA -0.052 4.289 4.340 0.000 0.000 0.235 515 R C 2.479 178.756 176.300 -0.039 0.000 1.127 515 R CA 1.184 57.288 56.100 0.007 0.000 0.968 515 R CB -0.422 29.882 30.300 0.007 0.000 0.861 515 R HN 0.527 nan 8.270 nan 0.000 0.440 516 A N 1.062 123.846 122.820 -0.060 0.000 1.877 516 A HA -0.149 4.172 4.320 0.000 0.000 0.216 516 A C 2.125 179.646 177.584 -0.105 0.000 1.186 516 A CA 1.245 53.240 52.037 -0.070 0.000 0.620 516 A CB -0.493 18.467 19.000 -0.067 0.000 0.822 516 A HN 0.188 nan 8.150 nan 0.000 0.443 517 I N -0.313 120.163 120.570 -0.156 0.000 2.163 517 I HA -0.287 3.884 4.170 0.000 0.000 0.243 517 I C 2.347 178.279 176.117 -0.308 0.000 1.085 517 I CA 1.448 62.587 61.300 -0.268 0.000 1.347 517 I CB -0.338 37.411 38.000 -0.419 0.000 1.044 517 I HN 0.320 nan 8.210 nan 0.000 0.408 518 I N 0.492 120.907 120.570 -0.259 0.000 2.179 518 I HA -0.294 3.877 4.170 0.000 0.000 0.242 518 I C 2.490 178.566 176.117 -0.067 0.000 1.088 518 I CA 1.597 62.814 61.300 -0.139 0.000 1.357 518 I CB -0.403 37.590 38.000 -0.012 0.000 1.051 518 I HN 0.240 nan 8.210 nan 0.000 0.409 519 E N 0.179 120.347 120.200 -0.054 0.000 2.085 519 E HA -0.252 4.099 4.350 0.000 0.000 0.194 519 E C 2.251 178.826 176.600 -0.040 0.000 0.994 519 E CA 1.659 58.039 56.400 -0.034 0.000 0.801 519 E CB -0.170 29.512 29.700 -0.029 0.000 0.743 519 E HN 0.358 nan 8.360 nan 0.000 0.453 520 S N 0.467 116.129 115.700 -0.062 0.000 2.383 520 S HA -0.163 4.307 4.470 0.000 0.000 0.229 520 S C 1.781 176.354 174.600 -0.044 0.000 1.030 520 S CA 1.093 59.259 58.200 -0.056 0.000 1.002 520 S CB -0.045 63.111 63.200 -0.073 0.000 0.829 520 S HN 0.166 nan 8.310 nan 0.000 0.467 521 R N 0.605 121.074 120.500 -0.052 0.000 2.280 521 R HA 0.285 4.626 4.340 0.000 0.000 0.195 521 R C 0.779 177.080 176.300 0.002 0.000 0.935 521 R CA 0.043 56.131 56.100 -0.020 0.000 1.033 521 R CB 0.049 30.342 30.300 -0.010 0.000 0.964 521 R HN 0.278 nan 8.270 nan 0.000 0.489 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.203 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517