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 1lbz_1_B DATA FIRST_RESID 301 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.264 176.300 -0.060 0.000 1.140 301 M CA 0.000 55.305 55.300 0.009 0.000 0.988 301 M CB 0.000 32.645 32.600 0.074 0.000 1.302 302 D N 1.328 121.669 120.400 -0.099 0.000 2.414 302 D HA 0.285 5.069 4.640 0.240 0.000 0.241 302 D C 0.370 176.594 176.300 -0.127 0.000 1.008 302 D CA -0.330 53.595 54.000 -0.124 0.000 1.001 302 D CB 0.806 41.561 40.800 -0.074 0.000 1.277 302 D HN 0.742 nan 8.370 nan 0.000 0.538 303 E N -0.330 119.850 120.200 -0.034 0.000 2.409 303 E HA -0.212 4.282 4.350 0.240 0.000 0.198 303 E C 1.571 178.094 176.600 -0.128 0.000 1.024 303 E CA 0.399 56.855 56.400 0.094 0.000 0.861 303 E CB 0.026 29.941 29.700 0.357 0.000 0.788 303 E HN 0.411 nan 8.360 nan 0.000 0.521 304 R N 0.827 121.249 120.500 -0.130 0.000 2.100 304 R HA -0.095 4.389 4.340 0.240 0.000 0.220 304 R C 1.150 177.264 176.300 -0.309 0.000 1.091 304 R CA 1.331 57.326 56.100 -0.174 0.000 0.986 304 R CB 0.001 30.248 30.300 -0.087 0.000 0.888 304 R HN 0.154 nan 8.270 nan 0.000 0.444 305 D N 0.979 121.205 120.400 -0.289 0.000 2.104 305 D HA -0.163 4.621 4.640 0.240 0.000 0.194 305 D C 1.749 177.739 176.300 -0.517 0.000 0.994 305 D CA 1.734 55.549 54.000 -0.309 0.000 0.830 305 D CB -0.301 40.371 40.800 -0.214 0.000 0.959 305 D HN 0.341 nan 8.370 nan 0.000 0.452 306 A N 0.792 123.113 122.820 -0.831 0.000 1.908 306 A HA -0.176 4.288 4.320 0.240 0.000 0.218 306 A C 2.121 178.923 177.584 -1.303 0.000 1.181 306 A CA 1.066 52.202 52.037 -1.502 0.000 0.627 306 A CB -0.662 17.020 19.000 -2.196 0.000 0.818 306 A HN 0.215 nan 8.150 nan 0.000 0.445 307 L N 0.196 120.595 121.223 -1.372 0.000 1.994 307 L HA -0.148 4.336 4.340 0.240 0.000 0.208 307 L C 2.506 179.042 176.870 -0.558 0.000 1.071 307 L CA 2.378 56.677 54.840 -0.902 0.000 0.745 307 L CB -0.982 40.711 42.059 -0.611 0.000 0.892 307 L HN 0.543 nan 8.230 nan 0.000 0.431 308 R N -0.133 120.105 120.500 -0.436 0.000 2.112 308 R HA -0.238 4.246 4.340 0.240 0.000 0.242 308 R C 2.278 178.425 176.300 -0.255 0.000 1.137 308 R CA 2.635 58.564 56.100 -0.286 0.000 0.944 308 R CB -0.733 29.432 30.300 -0.227 0.000 0.857 308 R HN 0.466 nan 8.270 nan 0.000 0.435 309 I N 0.795 121.208 120.570 -0.262 0.000 2.286 309 I HA -0.179 4.135 4.170 0.240 0.000 0.245 309 I C 2.557 178.581 176.117 -0.155 0.000 1.104 309 I CA 1.214 62.422 61.300 -0.153 0.000 1.397 309 I CB -0.189 37.773 38.000 -0.062 0.000 1.072 309 I HN 0.114 nan 8.210 nan 0.000 0.417 310 S N 0.368 115.914 115.700 -0.257 0.000 2.382 310 S HA -0.142 4.472 4.470 0.240 0.000 0.228 310 S C 2.084 176.370 174.600 -0.524 0.000 1.027 310 S CA 1.218 59.167 58.200 -0.417 0.000 0.991 310 S CB -0.261 62.447 63.200 -0.821 0.000 0.823 310 S HN 0.377 nan 8.310 nan 0.000 0.469 311 R N 0.798 121.021 120.500 -0.461 0.000 2.115 311 R HA 0.042 4.526 4.340 0.240 0.000 0.226 311 R C 2.386 178.575 176.300 -0.184 0.000 1.100 311 R CA 0.846 56.781 56.100 -0.275 0.000 0.980 311 R CB -0.192 29.981 30.300 -0.212 0.000 0.875 311 R HN 0.496 nan 8.270 nan 0.000 0.445 312 E N 1.361 121.466 120.200 -0.158 0.000 2.007 312 E HA -0.183 4.311 4.350 0.240 0.000 0.194 312 E C 1.993 178.543 176.600 -0.084 0.000 0.999 312 E CA 1.237 57.574 56.400 -0.105 0.000 0.811 312 E CB -0.042 29.607 29.700 -0.086 0.000 0.762 312 E HN 0.199 nan 8.360 nan 0.000 0.450 313 I N 1.136 121.664 120.570 -0.071 0.000 2.236 313 I HA -0.336 3.978 4.170 0.240 0.000 0.249 313 I C 2.594 178.699 176.117 -0.020 0.000 1.102 313 I CA 1.143 62.423 61.300 -0.033 0.000 1.365 313 I CB -0.490 37.502 38.000 -0.014 0.000 1.051 313 I HN 0.190 nan 8.210 nan 0.000 0.420 314 A N 1.092 123.879 122.820 -0.055 0.000 1.902 314 A HA -0.119 4.345 4.320 0.240 0.000 0.217 314 A C 2.463 179.946 177.584 -0.168 0.000 1.181 314 A CA 2.002 53.972 52.037 -0.112 0.000 0.623 314 A CB -1.396 17.422 19.000 -0.303 0.000 0.818 314 A HN 0.467 nan 8.150 nan 0.000 0.443 315 G N -0.641 108.061 108.800 -0.164 0.000 2.434 315 G HA2 -0.165 3.939 3.960 0.240 0.000 0.214 315 G HA3 -0.165 3.939 3.960 0.240 0.000 0.214 315 G C 1.407 176.300 174.900 -0.012 0.000 1.202 315 G CA 1.067 46.113 45.100 -0.089 0.000 0.788 315 G HN 0.397 nan 8.290 nan 0.000 0.539 316 E N 0.387 120.578 120.200 -0.015 0.000 2.048 316 E HA -0.136 4.358 4.350 0.240 0.000 0.202 316 E C 2.896 179.516 176.600 0.033 0.000 1.021 316 E CA 1.051 57.454 56.400 0.006 0.000 0.825 316 E CB -1.015 28.683 29.700 -0.004 0.000 0.756 316 E HN 0.222 nan 8.360 nan 0.000 0.454 317 V N 1.261 121.201 119.914 0.043 0.000 2.332 317 V HA -0.252 4.012 4.120 0.240 0.000 0.248 317 V C 2.617 178.782 176.094 0.119 0.000 1.055 317 V CA 2.005 64.351 62.300 0.078 0.000 1.038 317 V CB -0.506 31.375 31.823 0.097 0.000 0.651 317 V HN 0.237 nan 8.190 nan 0.000 0.450 318 R N 0.703 121.296 120.500 0.156 0.000 2.083 318 R HA -0.255 4.229 4.340 0.240 0.000 0.237 318 R C 2.468 178.852 176.300 0.140 0.000 1.137 318 R CA 2.348 58.573 56.100 0.209 0.000 0.951 318 R CB -0.264 30.219 30.300 0.305 0.000 0.851 318 R HN 0.676 nan 8.270 nan 0.000 0.434 319 K N -0.120 120.339 120.400 0.099 0.000 2.057 319 K HA -0.042 4.422 4.320 0.240 0.000 0.206 319 K C 1.978 178.615 176.600 0.061 0.000 1.050 319 K CA 1.535 57.865 56.287 0.073 0.000 0.935 319 K CB -0.325 32.206 32.500 0.050 0.000 0.715 319 K HN 0.143 nan 8.250 nan 0.000 0.439 320 A N 1.545 124.398 122.820 0.055 0.000 1.917 320 A HA -0.148 4.316 4.320 0.240 0.000 0.219 320 A C 2.186 179.797 177.584 0.044 0.000 1.182 320 A CA 1.833 53.895 52.037 0.041 0.000 0.633 320 A CB -0.649 18.371 19.000 0.035 0.000 0.819 320 A HN 0.437 nan 8.150 nan 0.000 0.448 321 I N -0.966 119.643 120.570 0.065 0.000 2.480 321 I HA -0.134 4.180 4.170 0.240 0.000 0.251 321 I C 2.914 179.075 176.117 0.073 0.000 1.124 321 I CA 0.796 62.136 61.300 0.067 0.000 1.444 321 I CB -0.450 37.613 38.000 0.106 0.000 1.098 321 I HN 0.354 nan 8.210 nan 0.000 0.428 322 A N 0.860 123.733 122.820 0.089 0.000 1.978 322 A HA -0.225 4.240 4.320 0.240 0.000 0.220 322 A C 2.271 179.887 177.584 0.055 0.000 1.170 322 A CA 2.188 54.275 52.037 0.082 0.000 0.636 322 A CB -0.636 18.413 19.000 0.082 0.000 0.810 322 A HN 0.520 nan 8.150 nan 0.000 0.448 323 S N -2.109 113.617 115.700 0.043 0.000 2.634 323 S HA 0.416 5.030 4.470 0.240 0.000 0.221 323 S C 0.342 174.954 174.600 0.021 0.000 0.952 323 S CA -0.180 58.038 58.200 0.030 0.000 0.930 323 S CB -0.350 62.865 63.200 0.026 0.000 0.780 323 S HN 0.444 nan 8.310 nan 0.000 0.498 324 M N 3.417 123.029 119.600 0.020 0.000 2.023 324 M HA 0.441 5.065 4.480 0.240 0.000 0.325 324 M C -2.744 173.555 176.300 -0.002 0.000 0.963 324 M CA -2.532 52.772 55.300 0.006 0.000 0.928 324 M CB 1.583 34.184 32.600 0.002 0.000 1.429 324 M HN -0.070 nan 8.290 nan 0.000 0.404 325 P HA -0.098 nan 4.420 nan 0.000 0.264 325 P C 0.704 177.991 177.300 -0.022 0.000 1.179 325 P CA 0.197 63.292 63.100 -0.008 0.000 0.763 325 P CB 0.470 32.167 31.700 -0.005 0.000 0.806 326 L N 2.331 123.537 121.223 -0.029 0.000 2.129 326 L HA -0.235 4.249 4.340 0.240 0.000 0.212 326 L C 2.704 179.548 176.870 -0.043 0.000 1.087 326 L CA 2.072 56.882 54.840 -0.049 0.000 0.757 326 L CB -0.973 41.054 42.059 -0.052 0.000 0.896 326 L HN 0.509 nan 8.230 nan 0.000 0.434 327 R N 0.087 120.571 120.500 -0.027 0.000 2.081 327 R HA -0.142 4.342 4.340 0.240 0.000 0.235 327 R C 1.870 178.158 176.300 -0.020 0.000 1.131 327 R CA 1.154 57.242 56.100 -0.021 0.000 0.960 327 R CB -0.443 29.849 30.300 -0.012 0.000 0.856 327 R HN 0.219 nan 8.270 nan 0.000 0.436 328 E N 1.053 121.241 120.200 -0.019 0.000 2.150 328 E HA -0.088 4.406 4.350 0.240 0.000 0.193 328 E C 2.089 178.674 176.600 -0.025 0.000 0.985 328 E CA 0.967 57.357 56.400 -0.017 0.000 0.814 328 E CB -0.180 29.513 29.700 -0.012 0.000 0.752 328 E HN 0.450 nan 8.360 nan 0.000 0.466 329 R N 0.241 120.718 120.500 -0.038 0.000 2.075 329 R HA -0.007 4.477 4.340 0.240 0.000 0.232 329 R C 2.269 178.540 176.300 -0.048 0.000 1.126 329 R CA 0.992 57.060 56.100 -0.054 0.000 0.963 329 R CB -0.503 29.744 30.300 -0.089 0.000 0.858 329 R HN 0.044 nan 8.270 nan 0.000 0.435 330 V N 2.007 121.895 119.914 -0.043 0.000 3.573 330 V HA -0.015 4.249 4.120 0.240 0.000 0.270 330 V C 0.123 176.212 176.094 -0.008 0.000 1.221 330 V CA 0.582 62.866 62.300 -0.027 0.000 1.163 330 V CB -0.422 31.383 31.823 -0.030 0.000 0.847 330 V HN 0.133 nan 8.190 nan 0.000 0.468 331 K N 2.210 122.604 120.400 -0.010 0.000 2.339 331 K HA 0.184 4.648 4.320 0.240 0.000 0.286 331 K C -0.406 176.194 176.600 -0.001 0.000 1.050 331 K CA -0.193 56.092 56.287 -0.003 0.000 0.956 331 K CB 0.410 32.907 32.500 -0.005 0.000 0.990 331 K HN 0.410 nan 8.250 nan 0.000 0.475 332 D N 1.613 122.016 120.400 0.005 0.000 2.389 332 D HA 0.029 4.813 4.640 0.240 0.000 0.247 332 D C 0.866 177.167 176.300 0.001 0.000 1.128 332 D CA -0.306 53.697 54.000 0.004 0.000 0.884 332 D CB 0.922 41.727 40.800 0.008 0.000 1.194 332 D HN 0.290 nan 8.370 nan 0.000 0.441 333 V N -1.277 118.636 119.914 -0.002 0.000 3.392 333 V HA 0.645 4.909 4.120 0.240 0.000 0.294 333 V C 0.482 176.573 176.094 -0.004 0.000 1.561 333 V CA 0.540 62.838 62.300 -0.003 0.000 1.056 333 V CB 0.183 32.002 31.823 -0.006 0.000 0.882 333 V HN 0.740 nan 8.190 nan 0.000 0.440 334 G N -0.065 108.733 108.800 -0.003 0.000 2.342 334 G HA2 0.528 4.632 3.960 0.240 0.000 0.297 334 G HA3 0.528 4.632 3.960 0.240 0.000 0.297 334 G C -1.886 173.012 174.900 -0.003 0.000 1.313 334 G CA -0.711 44.386 45.100 -0.004 0.000 0.830 334 G HN 0.086 nan 8.290 nan 0.000 0.506 335 M N 0.682 120.280 119.600 -0.003 0.000 2.393 335 M HA 0.508 5.132 4.480 0.240 0.000 0.316 335 M C 0.585 176.882 176.300 -0.005 0.000 1.087 335 M CA -0.478 54.821 55.300 -0.002 0.000 0.937 335 M CB 1.538 34.139 32.600 0.001 0.000 1.668 335 M HN 0.860 nan 8.290 nan 0.000 0.438 336 G N 1.932 110.729 108.800 -0.005 0.000 2.504 336 G HA2 0.277 4.381 3.960 0.240 0.000 0.288 336 G HA3 0.277 4.381 3.960 0.240 0.000 0.288 336 G C 0.705 175.601 174.900 -0.006 0.000 1.182 336 G CA -0.381 44.711 45.100 -0.013 0.000 0.894 336 G HN 0.682 nan 8.290 nan 0.000 0.521 337 K N 0.625 121.017 120.400 -0.013 0.000 2.160 337 K HA -0.133 4.331 4.320 0.240 0.000 0.206 337 K C 2.015 178.625 176.600 0.017 0.000 1.047 337 K CA 1.574 57.860 56.287 -0.001 0.000 0.930 337 K CB -0.159 32.336 32.500 -0.008 0.000 0.720 337 K HN 0.766 nan 8.250 nan 0.000 0.450 338 D N -0.364 120.049 120.400 0.021 0.000 2.378 338 D HA -0.095 4.689 4.640 0.240 0.000 0.222 338 D C 1.086 177.412 176.300 0.045 0.000 0.980 338 D CA 1.183 55.218 54.000 0.060 0.000 0.907 338 D CB -0.249 40.607 40.800 0.092 0.000 0.899 338 D HN 0.276 nan 8.370 nan 0.000 0.527 339 G N 0.105 108.920 108.800 0.026 0.000 2.136 339 G HA2 -0.237 3.867 3.960 0.240 0.000 0.242 339 G HA3 -0.237 3.867 3.960 0.240 0.000 0.242 339 G C 0.357 175.269 174.900 0.020 0.000 0.989 339 G CA 0.740 45.853 45.100 0.021 0.000 0.682 339 G HN 0.872 nan 8.290 nan 0.000 0.522 340 T N -2.409 112.157 114.554 0.021 0.000 2.940 340 T HA 0.800 5.294 4.350 0.240 0.000 0.288 340 T C -2.920 171.787 174.700 0.012 0.000 1.045 340 T CA -1.903 60.208 62.100 0.019 0.000 1.018 340 T CB 3.270 72.155 68.868 0.028 0.000 1.151 340 T HN -0.007 nan 8.240 nan 0.000 0.529 341 P HA 0.331 nan 4.420 nan 0.000 0.272 341 P C -0.567 176.736 177.300 0.005 0.000 1.230 341 P CA -0.315 62.790 63.100 0.009 0.000 0.788 341 P CB 0.222 31.929 31.700 0.012 0.000 0.949 342 T N 2.390 116.944 114.554 0.000 0.000 2.767 342 T HA 0.274 4.768 4.350 0.240 0.000 0.284 342 T C 0.121 174.820 174.700 -0.003 0.000 0.973 342 T CA -0.665 61.432 62.100 -0.006 0.000 0.996 342 T CB 0.473 69.333 68.868 -0.013 0.000 0.927 342 T HN 0.174 nan 8.240 nan 0.000 0.456 343 K N 1.426 121.824 120.400 -0.004 0.000 2.090 343 K HA 0.542 5.006 4.320 0.240 0.000 0.250 343 K C 1.353 177.945 176.600 -0.013 0.000 1.004 343 K CA -0.553 55.730 56.287 -0.006 0.000 0.919 343 K CB 1.116 33.613 32.500 -0.005 0.000 1.045 343 K HN 0.579 nan 8.250 nan 0.000 0.471 344 A N 1.154 123.965 122.820 -0.016 0.000 1.930 344 A HA -0.123 4.341 4.320 0.240 0.000 0.217 344 A C 2.092 179.665 177.584 -0.019 0.000 1.175 344 A CA 2.046 54.074 52.037 -0.016 0.000 0.627 344 A CB -0.556 18.435 19.000 -0.015 0.000 0.815 344 A HN 0.778 nan 8.150 nan 0.000 0.443 345 A N 0.501 123.304 122.820 -0.028 0.000 1.877 345 A HA -0.216 4.248 4.320 0.240 0.000 0.216 345 A C 1.771 179.342 177.584 -0.021 0.000 1.186 345 A CA 1.835 53.853 52.037 -0.031 0.000 0.620 345 A CB -0.699 18.264 19.000 -0.061 0.000 0.822 345 A HN 0.486 nan 8.150 nan 0.000 0.443 346 D N -0.484 119.902 120.400 -0.024 0.000 2.154 346 D HA -0.221 4.563 4.640 0.240 0.000 0.190 346 D C 2.051 178.337 176.300 -0.023 0.000 1.003 346 D CA 1.712 55.699 54.000 -0.022 0.000 0.849 346 D CB -0.375 40.411 40.800 -0.023 0.000 0.942 346 D HN 0.196 nan 8.370 nan 0.000 0.446 347 R N 1.009 121.497 120.500 -0.020 0.000 2.132 347 R HA -0.168 4.316 4.340 0.240 0.000 0.233 347 R C 2.557 178.848 176.300 -0.015 0.000 1.125 347 R CA 1.792 57.880 56.100 -0.019 0.000 0.914 347 R CB -1.270 29.021 30.300 -0.015 0.000 0.845 347 R HN 0.297 nan 8.270 nan 0.000 0.431 348 V N -1.409 118.499 119.914 -0.009 0.000 2.392 348 V HA -0.178 4.086 4.120 0.240 0.000 0.249 348 V C 2.179 178.275 176.094 0.003 0.000 1.059 348 V CA 2.108 64.407 62.300 -0.002 0.000 1.051 348 V CB -1.458 30.367 31.823 0.003 0.000 0.658 348 V HN 0.365 nan 8.190 nan 0.000 0.455 349 A N 0.139 122.962 122.820 0.005 0.000 1.865 349 A HA -0.258 4.206 4.320 0.240 0.000 0.217 349 A C 2.318 179.902 177.584 -0.000 0.000 1.191 349 A CA 2.133 54.179 52.037 0.016 0.000 0.623 349 A CB -0.840 18.174 19.000 0.023 0.000 0.826 349 A HN 0.682 nan 8.150 nan 0.000 0.444 350 E N -0.262 119.927 120.200 -0.019 0.000 2.033 350 E HA -0.287 4.207 4.350 0.240 0.000 0.199 350 E C 1.605 178.189 176.600 -0.027 0.000 1.011 350 E CA 1.768 58.147 56.400 -0.035 0.000 0.815 350 E CB -0.256 29.414 29.700 -0.050 0.000 0.755 350 E HN 0.553 nan 8.360 nan 0.000 0.451 351 D N -0.004 120.383 120.400 -0.021 0.000 2.133 351 D HA -0.193 4.591 4.640 0.240 0.000 0.195 351 D C 1.719 178.011 176.300 -0.013 0.000 0.997 351 D CA 1.464 55.454 54.000 -0.017 0.000 0.840 351 D CB -0.424 40.368 40.800 -0.013 0.000 0.947 351 D HN 0.304 nan 8.370 nan 0.000 0.452 352 A N 1.026 123.843 122.820 -0.005 0.000 1.841 352 A HA 0.014 4.478 4.320 0.240 0.000 0.214 352 A C 2.340 179.921 177.584 -0.005 0.000 1.195 352 A CA 2.298 54.335 52.037 -0.001 0.000 0.611 352 A CB -0.982 18.025 19.000 0.012 0.000 0.835 352 A HN 0.229 nan 8.150 nan 0.000 0.443 353 A N -0.849 121.969 122.820 -0.003 0.000 2.024 353 A HA -0.041 4.423 4.320 0.240 0.000 0.220 353 A C 2.044 179.614 177.584 -0.023 0.000 1.164 353 A CA 1.569 53.601 52.037 -0.009 0.000 0.643 353 A CB -0.464 18.531 19.000 -0.009 0.000 0.806 353 A HN 0.475 nan 8.150 nan 0.000 0.451 354 L N -1.772 119.435 121.223 -0.027 0.000 2.554 354 L HA 0.061 4.545 4.340 0.240 0.000 0.225 354 L C 2.222 179.077 176.870 -0.026 0.000 1.104 354 L CA 0.396 55.216 54.840 -0.033 0.000 0.866 354 L CB -0.061 41.975 42.059 -0.039 0.000 1.047 354 L HN 0.464 nan 8.230 nan 0.000 0.468 355 E N 0.262 120.450 120.200 -0.020 0.000 2.107 355 E HA -0.184 4.310 4.350 0.240 0.000 0.191 355 E C 2.020 178.609 176.600 -0.019 0.000 0.982 355 E CA 0.950 57.339 56.400 -0.018 0.000 0.809 355 E CB 0.348 30.039 29.700 -0.015 0.000 0.756 355 E HN 0.285 nan 8.360 nan 0.000 0.459 356 I N 0.740 121.298 120.570 -0.019 0.000 2.141 356 I HA -0.217 4.097 4.170 0.240 0.000 0.236 356 I C 2.309 178.416 176.117 -0.015 0.000 1.071 356 I CA 0.972 62.260 61.300 -0.020 0.000 1.345 356 I CB -1.332 36.654 38.000 -0.023 0.000 1.066 356 I HN 0.232 nan 8.210 nan 0.000 0.406 357 L N 1.338 122.553 121.223 -0.014 0.000 2.549 357 L HA -0.145 4.339 4.340 0.240 0.000 0.230 357 L C 2.541 179.403 176.870 -0.014 0.000 1.162 357 L CA 1.012 55.848 54.840 -0.007 0.000 0.834 357 L CB -0.490 41.556 42.059 -0.021 0.000 0.947 357 L HN 0.416 nan 8.230 nan 0.000 0.452 358 R N 0.072 120.559 120.500 -0.020 0.000 2.210 358 R HA -0.077 4.407 4.340 0.240 0.000 0.203 358 R C 1.801 178.090 176.300 -0.017 0.000 1.010 358 R CA 0.325 56.411 56.100 -0.022 0.000 1.008 358 R CB 0.083 30.368 30.300 -0.025 0.000 0.923 358 R HN 0.251 nan 8.270 nan 0.000 0.469 359 K N 0.617 121.008 120.400 -0.015 0.000 2.209 359 K HA -0.064 4.400 4.320 0.240 0.000 0.204 359 K C 0.360 176.953 176.600 -0.011 0.000 1.048 359 K CA 0.970 57.248 56.287 -0.015 0.000 0.940 359 K CB 0.100 32.590 32.500 -0.017 0.000 0.729 359 K HN 0.310 nan 8.250 nan 0.000 0.451 360 E N 0.841 121.037 120.200 -0.006 0.000 2.602 360 E HA 0.130 4.624 4.350 0.240 0.000 0.255 360 E C -0.384 176.217 176.600 0.002 0.000 1.268 360 E CA -0.482 55.919 56.400 0.003 0.000 1.007 360 E CB 0.601 30.314 29.700 0.021 0.000 1.208 360 E HN -0.081 nan 8.360 nan 0.000 0.584 361 R N 0.610 121.117 120.500 0.011 0.000 2.352 361 R HA 0.354 4.838 4.340 0.240 0.000 0.304 361 R C -0.881 175.427 176.300 0.014 0.000 1.104 361 R CA -0.334 55.768 56.100 0.004 0.000 0.991 361 R CB 0.251 30.553 30.300 0.004 0.000 1.140 361 R HN 0.415 nan 8.270 nan 0.000 0.540 362 V N -0.709 119.197 119.914 -0.014 0.000 3.182 362 V HA 0.649 4.913 4.120 0.240 0.000 0.308 362 V C -0.714 175.290 176.094 -0.151 0.000 1.240 362 V CA -0.773 61.503 62.300 -0.039 0.000 1.063 362 V CB 2.317 34.148 31.823 0.014 0.000 1.076 362 V HN 0.429 nan 8.190 nan 0.000 0.446 363 T N 1.901 116.263 114.554 -0.320 0.000 3.042 363 T HA 0.453 4.947 4.350 0.240 0.000 0.356 363 T C -0.554 173.946 174.700 -0.333 0.000 1.233 363 T CA 0.037 61.845 62.100 -0.486 0.000 1.038 363 T CB 0.547 68.748 68.868 -1.112 0.000 1.089 363 T HN 1.031 nan 8.240 nan 0.000 0.531 364 V N 5.491 125.313 119.914 -0.154 0.000 2.432 364 V HA 0.494 4.758 4.120 0.240 0.000 0.275 364 V C -0.173 175.901 176.094 -0.034 0.000 1.043 364 V CA -0.306 61.953 62.300 -0.068 0.000 0.925 364 V CB 1.014 32.792 31.823 -0.075 0.000 0.985 364 V HN 0.525 nan 8.190 nan 0.000 0.466 365 V N 7.597 127.532 119.914 0.034 0.000 2.334 365 V HA 0.510 4.774 4.120 0.240 0.000 0.267 365 V C 0.505 176.566 176.094 -0.056 0.000 1.040 365 V CA 0.387 62.722 62.300 0.057 0.000 0.866 365 V CB 0.965 32.896 31.823 0.181 0.000 1.019 365 V HN 1.116 nan 8.190 nan 0.000 0.468 366 T N 0.241 114.710 114.554 -0.142 0.000 2.901 366 T HA 0.498 4.992 4.350 0.240 0.000 0.293 366 T C 0.606 175.067 174.700 -0.398 0.000 1.084 366 T CA -0.649 61.245 62.100 -0.343 0.000 1.008 366 T CB 2.334 71.062 68.868 -0.233 0.000 1.170 366 T HN 0.456 nan 8.240 nan 0.000 0.509 367 E N 0.263 120.107 120.200 -0.592 0.000 1.996 367 E HA -0.137 4.357 4.350 0.240 0.000 0.197 367 E C 1.948 178.444 176.600 -0.173 0.000 1.002 367 E CA 1.381 57.539 56.400 -0.403 0.000 0.840 367 E CB 0.015 29.486 29.700 -0.381 0.000 0.786 367 E HN 0.747 nan 8.360 nan 0.000 0.469 368 E N 0.182 120.295 120.200 -0.146 0.000 2.153 368 E HA -0.134 4.360 4.350 0.240 0.000 0.194 368 E C 1.793 178.351 176.600 -0.070 0.000 0.988 368 E CA 0.921 57.271 56.400 -0.083 0.000 0.811 368 E CB -0.299 29.360 29.700 -0.068 0.000 0.746 368 E HN 0.058 nan 8.360 nan 0.000 0.466 369 S N -0.461 115.186 115.700 -0.088 0.000 2.593 369 S HA 0.379 4.993 4.470 0.240 0.000 0.236 369 S C 0.833 175.402 174.600 -0.052 0.000 0.991 369 S CA 0.658 58.821 58.200 -0.062 0.000 0.963 369 S CB -0.328 62.836 63.200 -0.062 0.000 0.865 369 S HN 0.430 nan 8.310 nan 0.000 0.488 370 G N 0.847 109.615 108.800 -0.054 0.000 2.575 370 G HA2 -0.250 3.854 3.960 0.240 0.000 0.267 370 G HA3 -0.250 3.854 3.960 0.240 0.000 0.267 370 G C -0.473 174.422 174.900 -0.010 0.000 1.264 370 G CA -0.169 44.921 45.100 -0.017 0.000 0.935 370 G HN 0.950 nan 8.290 nan 0.000 0.568 371 V N 1.655 121.577 119.914 0.014 0.000 2.318 371 V HA 0.552 4.816 4.120 0.240 0.000 0.271 371 V C 0.765 176.851 176.094 -0.013 0.000 1.030 371 V CA -0.332 61.979 62.300 0.018 0.000 0.844 371 V CB 0.811 32.672 31.823 0.063 0.000 1.015 371 V HN 0.600 nan 8.190 nan 0.000 0.460 372 L N 4.085 125.284 121.223 -0.040 0.000 2.334 372 L HA 0.945 5.429 4.340 0.240 0.000 0.273 372 L C 0.667 177.487 176.870 -0.083 0.000 1.013 372 L CA -0.143 54.666 54.840 -0.051 0.000 0.816 372 L CB 1.791 43.822 42.059 -0.048 0.000 1.278 372 L HN 0.868 nan 8.230 nan 0.000 0.431 373 G N 2.104 110.859 108.800 -0.075 0.000 2.663 373 G HA2 -0.152 3.952 3.960 0.240 0.000 0.686 373 G HA3 -0.152 3.952 3.960 0.240 0.000 0.686 373 G C -0.200 174.637 174.900 -0.105 0.000 1.288 373 G CA -0.361 44.686 45.100 -0.089 0.000 0.836 373 G HN 0.753 nan 8.290 nan 0.000 0.584 374 E N -0.367 119.780 120.200 -0.088 0.000 2.514 374 E HA 0.294 4.788 4.350 0.240 0.000 0.215 374 E C 1.686 178.237 176.600 -0.081 0.000 0.946 374 E CA 0.117 56.474 56.400 -0.071 0.000 1.038 374 E CB 0.586 30.268 29.700 -0.030 0.000 1.069 374 E HN 1.092 nan 8.360 nan 0.000 0.503 375 G N 2.428 111.171 108.800 -0.096 0.000 2.351 375 G HA2 -0.213 3.891 3.960 0.240 0.000 0.231 375 G HA3 -0.213 3.891 3.960 0.240 0.000 0.231 375 G C 0.565 175.448 174.900 -0.028 0.000 1.163 375 G CA 0.302 45.367 45.100 -0.058 0.000 0.861 375 G HN 0.152 nan 8.290 nan 0.000 0.500 376 D N 0.648 121.084 120.400 0.059 0.000 2.106 376 D HA -0.166 4.618 4.640 0.240 0.000 0.191 376 D C 1.366 177.812 176.300 0.244 0.000 0.997 376 D CA 1.138 55.221 54.000 0.138 0.000 0.834 376 D CB -0.634 40.242 40.800 0.127 0.000 0.956 376 D HN 0.217 nan 8.370 nan 0.000 0.448 377 V N 0.741 120.797 119.914 0.237 0.000 2.583 377 V HA 0.170 4.434 4.120 0.240 0.000 0.287 377 V C 0.001 176.210 176.094 0.192 0.000 1.051 377 V CA -0.389 62.094 62.300 0.305 0.000 1.010 377 V CB 0.509 32.539 31.823 0.346 0.000 0.988 377 V HN -0.049 nan 8.190 nan 0.000 0.478 378 F N 2.742 122.673 119.950 -0.032 0.000 2.415 378 F HA 0.582 5.212 4.527 0.171 0.000 0.348 378 F C 0.027 175.854 175.800 0.044 0.000 1.119 378 F CA -0.659 57.307 58.000 -0.057 0.000 1.069 378 F CB 1.907 40.708 39.000 -0.332 0.000 1.124 378 F HN 0.194 nan 8.300 nan 0.000 0.472 379 V N 3.578 123.649 119.914 0.263 0.000 2.378 379 V HA 0.539 4.803 4.120 0.240 0.000 0.288 379 V C -0.143 176.034 176.094 0.138 0.000 1.016 379 V CA -0.999 61.367 62.300 0.111 0.000 0.840 379 V CB 1.346 33.037 31.823 -0.220 0.000 0.994 379 V HN 0.836 nan 8.190 nan 0.000 0.431 380 A N 6.196 129.028 122.820 0.020 0.000 2.415 380 A HA 0.728 5.192 4.320 0.240 0.000 0.309 380 A C -0.613 176.865 177.584 -0.176 0.000 1.356 380 A CA -0.159 51.704 52.037 -0.291 0.000 0.998 380 A CB 0.046 18.500 19.000 -0.910 0.000 1.145 380 A HN 1.004 nan 8.150 nan 0.000 0.545 381 L N 2.108 123.259 121.223 -0.119 0.000 2.362 381 L HA 0.778 5.262 4.340 0.240 0.000 0.275 381 L C -1.259 175.547 176.870 -0.106 0.000 0.998 381 L CA -0.365 54.404 54.840 -0.117 0.000 0.820 381 L CB 2.028 44.003 42.059 -0.141 0.000 1.270 381 L HN 0.462 nan 8.230 nan 0.000 0.415 382 D N 5.683 126.057 120.400 -0.044 0.000 2.549 382 D HA 0.473 5.257 4.640 0.240 0.000 0.251 382 D C -2.279 174.021 176.300 -0.000 0.000 1.153 382 D CA -1.972 52.001 54.000 -0.046 0.000 0.861 382 D CB 2.642 43.464 40.800 0.036 0.000 1.207 382 D HN 0.367 nan 8.370 nan 0.000 0.543 383 P HA 0.133 nan 4.420 nan 0.000 0.240 383 P C 0.123 177.466 177.300 0.072 0.000 1.190 383 P CA -0.004 63.117 63.100 0.036 0.000 0.781 383 P CB 0.583 32.288 31.700 0.008 0.000 0.931 384 L N 0.294 121.550 121.223 0.056 0.000 2.490 384 L HA 0.460 4.944 4.340 0.240 0.000 0.261 384 L C -1.486 175.434 176.870 0.084 0.000 1.232 384 L CA -1.046 53.849 54.840 0.092 0.000 0.892 384 L CB 0.518 42.613 42.059 0.060 0.000 1.085 384 L HN -0.331 nan 8.230 nan 0.000 0.491 385 D N 2.971 123.427 120.400 0.093 0.000 2.348 385 D HA 0.543 5.327 4.640 0.240 0.000 0.253 385 D C 1.094 177.465 176.300 0.118 0.000 1.161 385 D CA 1.463 55.508 54.000 0.076 0.000 0.876 385 D CB 0.877 41.696 40.800 0.032 0.000 1.160 385 D HN 0.928 nan 8.370 nan 0.000 0.459 386 G N 2.663 111.530 108.800 0.110 0.000 2.255 386 G HA2 -0.262 3.842 3.960 0.240 0.000 0.239 386 G HA3 -0.262 3.842 3.960 0.240 0.000 0.239 386 G C 1.074 176.040 174.900 0.109 0.000 1.083 386 G CA 0.201 45.392 45.100 0.152 0.000 0.826 386 G HN 0.562 nan 8.290 nan 0.000 0.493 387 T N 0.003 114.595 114.554 0.064 0.000 2.737 387 T HA -0.182 4.312 4.350 0.240 0.000 0.269 387 T C 1.911 176.604 174.700 -0.012 0.000 1.040 387 T CA 1.924 64.014 62.100 -0.017 0.000 1.142 387 T CB -0.205 68.670 68.868 0.013 0.000 0.861 387 T HN 0.647 nan 8.240 nan 0.000 0.456 388 F N 2.406 122.337 119.950 -0.031 0.000 2.269 388 F HA -0.105 4.565 4.527 0.238 0.000 0.301 388 F C 1.922 177.711 175.800 -0.019 0.000 1.082 388 F CA 0.855 58.846 58.000 -0.016 0.000 1.360 388 F CB -0.263 38.752 39.000 0.025 0.000 1.041 388 F HN 0.079 nan 8.300 nan 0.000 0.512 389 N N 0.566 119.258 118.700 -0.014 0.000 2.173 389 N HA -0.038 4.846 4.740 0.240 0.000 0.184 389 N C 2.122 177.485 175.510 -0.245 0.000 1.025 389 N CA 1.350 54.376 53.050 -0.039 0.000 0.852 389 N CB -0.852 37.786 38.487 0.251 0.000 0.998 389 N HN 0.362 nan 8.380 nan 0.000 0.427 390 A N 0.889 123.325 122.820 -0.639 0.000 1.865 390 A HA -0.186 4.278 4.320 0.240 0.000 0.217 390 A C 2.385 179.676 177.584 -0.487 0.000 1.191 390 A CA 2.678 54.031 52.037 -1.139 0.000 0.623 390 A CB -1.449 16.729 19.000 -1.371 0.000 0.826 390 A HN 0.515 nan 8.150 nan 0.000 0.444 391 T N -2.074 112.261 114.554 -0.365 0.000 2.737 391 T HA -0.199 4.295 4.350 0.240 0.000 0.269 391 T C 1.770 176.308 174.700 -0.270 0.000 1.040 391 T CA 1.441 63.386 62.100 -0.259 0.000 1.142 391 T CB -0.396 68.354 68.868 -0.198 0.000 0.861 391 T HN 0.398 nan 8.240 nan 0.000 0.456 392 R N 1.318 121.595 120.500 -0.372 0.000 2.276 392 R HA 0.218 4.702 4.340 0.240 0.000 0.203 392 R C 2.207 178.418 176.300 -0.148 0.000 1.017 392 R CA 0.713 56.630 56.100 -0.304 0.000 1.010 392 R CB -1.066 28.978 30.300 -0.426 0.000 0.900 392 R HN 0.713 nan 8.270 nan 0.000 0.469 393 G N 1.579 110.305 108.800 -0.123 0.000 2.153 393 G HA2 -0.278 3.826 3.960 0.240 0.000 0.252 393 G HA3 -0.278 3.826 3.960 0.240 0.000 0.252 393 G C 0.199 175.161 174.900 0.102 0.000 0.994 393 G CA 0.145 45.251 45.100 0.010 0.000 0.698 393 G HN 0.307 nan 8.290 nan 0.000 0.521 394 I N 2.081 122.708 120.570 0.095 0.000 2.352 394 I HA 0.217 4.531 4.170 0.240 0.000 0.290 394 I C -1.338 174.972 176.117 0.322 0.000 1.036 394 I CA -2.169 59.227 61.300 0.160 0.000 1.336 394 I CB 1.370 39.435 38.000 0.108 0.000 1.407 394 I HN -0.106 nan 8.210 nan 0.000 0.497 395 P HA 0.082 nan 4.420 nan 0.000 0.228 395 P C -0.419 176.824 177.300 -0.094 0.000 1.748 395 P CA 0.202 63.311 63.100 0.015 0.000 0.909 395 P CB -0.118 31.576 31.700 -0.009 0.000 1.882 396 V N 2.691 122.628 119.914 0.039 0.000 2.465 396 V HA 0.312 4.576 4.120 0.240 0.000 0.263 396 V C -0.927 175.248 176.094 0.136 0.000 0.981 396 V CA -0.549 61.755 62.300 0.007 0.000 0.838 396 V CB -0.003 31.892 31.823 0.120 0.000 1.068 396 V HN 0.272 nan 8.190 nan 0.000 0.458 397 Y N 0.907 121.192 120.300 -0.025 0.000 2.521 397 Y HA 0.866 5.558 4.550 0.237 0.000 0.332 397 Y C -0.391 175.487 175.900 -0.037 0.000 1.121 397 Y CA -0.868 57.218 58.100 -0.022 0.000 1.037 397 Y CB 1.315 39.779 38.460 0.007 0.000 1.330 397 Y HN 0.271 nan 8.280 nan 0.000 0.452 398 S N 0.494 116.235 115.700 0.069 0.000 2.705 398 S HA 0.786 5.400 4.470 0.240 0.000 0.280 398 S C -1.370 173.294 174.600 0.108 0.000 1.174 398 S CA -1.111 57.106 58.200 0.027 0.000 0.823 398 S CB 1.714 64.874 63.200 -0.065 0.000 1.162 398 S HN 0.631 nan 8.310 nan 0.000 0.487 399 V N 1.705 121.719 119.914 0.167 0.000 2.539 399 V HA 0.770 5.034 4.120 0.240 0.000 0.292 399 V C 0.040 176.234 176.094 0.167 0.000 1.045 399 V CA -0.353 62.057 62.300 0.184 0.000 0.945 399 V CB 1.437 33.417 31.823 0.262 0.000 0.993 399 V HN 0.971 nan 8.190 nan 0.000 0.464 400 S N 5.568 121.344 115.700 0.126 0.000 2.383 400 S HA 0.518 5.132 4.470 0.240 0.000 0.196 400 S C -1.046 173.598 174.600 0.073 0.000 1.364 400 S CA -0.562 57.699 58.200 0.102 0.000 1.212 400 S CB 0.034 63.250 63.200 0.028 0.000 1.171 400 S HN 0.565 nan 8.310 nan 0.000 0.456 401 L N 3.472 124.787 121.223 0.155 0.000 2.275 401 L HA 0.588 5.072 4.340 0.240 0.000 0.288 401 L C -0.179 176.665 176.870 -0.042 0.000 1.046 401 L CA -0.640 54.165 54.840 -0.059 0.000 0.805 401 L CB 1.344 43.349 42.059 -0.090 0.000 1.193 401 L HN 0.677 nan 8.230 nan 0.000 0.426 402 C N 5.038 124.201 119.300 -0.228 0.000 2.364 402 C HA 0.665 5.270 4.460 0.240 0.000 0.324 402 C C -0.492 174.413 174.990 -0.141 0.000 1.234 402 C CA -0.711 58.255 59.018 -0.087 0.000 1.417 402 C CB -0.061 27.664 27.740 -0.025 0.000 2.101 402 C HN 0.570 nan 8.230 nan 0.000 0.466 403 F N 3.774 123.595 119.950 -0.215 0.000 2.492 403 F HA 0.773 5.459 4.527 0.265 0.000 0.327 403 F C 0.473 175.716 175.800 -0.929 0.000 1.079 403 F CA -0.684 57.005 58.000 -0.519 0.000 0.967 403 F CB 1.670 40.192 39.000 -0.795 0.000 1.169 403 F HN 0.511 nan 8.300 nan 0.000 0.472 404 S N 0.681 116.055 115.700 -0.544 0.000 2.541 404 S HA 0.427 5.041 4.470 0.240 0.000 0.271 404 S C -0.446 174.194 174.600 0.066 0.000 1.133 404 S CA -0.484 57.500 58.200 -0.361 0.000 0.876 404 S CB 0.622 63.509 63.200 -0.522 0.000 1.105 404 S HN 0.496 nan 8.310 nan 0.000 0.470 405 Y N 2.171 122.706 120.300 0.391 0.000 2.583 405 Y HA 0.227 4.924 4.550 0.245 0.000 0.293 405 Y C 1.588 177.551 175.900 0.104 0.000 1.157 405 Y CA 0.816 59.081 58.100 0.275 0.000 1.315 405 Y CB 0.033 38.575 38.460 0.138 0.000 1.021 405 Y HN 0.681 nan 8.280 nan 0.000 0.536 406 S N -2.044 113.707 115.700 0.085 0.000 2.851 406 S HA 0.221 4.835 4.470 0.240 0.000 0.313 406 S C 0.701 175.009 174.600 -0.487 0.000 1.163 406 S CA -0.446 57.696 58.200 -0.097 0.000 0.850 406 S CB 1.172 64.333 63.200 -0.066 0.000 1.245 406 S HN 0.012 nan 8.310 nan 0.000 0.558 407 D N 0.590 120.607 120.400 -0.638 0.000 2.219 407 D HA 0.048 4.832 4.640 0.240 0.000 0.205 407 D C 0.079 176.027 176.300 -0.588 0.000 0.970 407 D CA 1.196 54.616 54.000 -0.967 0.000 0.851 407 D CB 0.021 40.463 40.800 -0.598 0.000 0.943 407 D HN 0.434 nan 8.370 nan 0.000 0.488 408 K N 0.126 120.316 120.400 -0.351 0.000 2.221 408 K HA 0.155 4.619 4.320 0.240 0.000 0.243 408 K C 0.830 177.364 176.600 -0.110 0.000 0.968 408 K CA -0.917 55.279 56.287 -0.150 0.000 0.846 408 K CB 1.166 33.625 32.500 -0.068 0.000 1.141 408 K HN -0.124 nan 8.250 nan 0.000 0.434 409 L N 2.361 123.629 121.223 0.074 0.000 2.187 409 L HA -0.228 4.256 4.340 0.240 0.000 0.213 409 L C 1.985 178.905 176.870 0.083 0.000 1.100 409 L CA 2.008 56.941 54.840 0.154 0.000 0.765 409 L CB -0.869 41.292 42.059 0.169 0.000 0.904 409 L HN 0.780 nan 8.230 nan 0.000 0.437 410 K N -1.541 118.893 120.400 0.056 0.000 2.152 410 K HA -0.139 4.325 4.320 0.240 0.000 0.206 410 K C 0.603 177.255 176.600 0.086 0.000 1.048 410 K CA 1.776 58.106 56.287 0.072 0.000 0.933 410 K CB -0.465 32.064 32.500 0.049 0.000 0.721 410 K HN 0.235 nan 8.250 nan 0.000 0.447 411 D N 1.097 121.523 120.400 0.043 0.000 2.722 411 D HA 0.209 4.993 4.640 0.240 0.000 0.239 411 D C -0.626 175.713 176.300 0.065 0.000 1.249 411 D CA -0.058 53.999 54.000 0.095 0.000 0.830 411 D CB 0.425 41.279 40.800 0.090 0.000 1.025 411 D HN 0.402 nan 8.370 nan 0.000 0.486 412 A N 0.679 123.493 122.820 -0.010 0.000 2.440 412 A HA 0.355 4.819 4.320 0.240 0.000 0.251 412 A C 0.273 177.724 177.584 -0.222 0.000 1.089 412 A CA -0.160 51.729 52.037 -0.247 0.000 0.779 412 A CB -0.190 18.622 19.000 -0.313 0.000 1.022 412 A HN 0.304 nan 8.150 nan 0.000 0.492 413 F N -0.307 119.413 119.950 -0.383 0.000 2.899 413 F HA 0.677 5.354 4.527 0.251 0.000 0.337 413 F C -0.621 175.215 175.800 0.060 0.000 1.129 413 F CA -1.109 56.824 58.000 -0.112 0.000 1.128 413 F CB -0.008 38.884 39.000 -0.180 0.000 1.154 413 F HN 0.350 nan 8.300 nan 0.000 0.531 414 F N 0.600 120.194 119.950 -0.592 0.000 2.680 414 F HA 0.614 5.281 4.527 0.233 0.000 0.315 414 F C -0.708 175.052 175.800 -0.066 0.000 1.099 414 F CA -1.104 56.870 58.000 -0.043 0.000 1.033 414 F CB 1.277 40.246 39.000 -0.052 0.000 1.285 414 F HN 0.189 nan 8.300 nan 0.000 0.457 415 G N 2.889 111.732 108.800 0.072 0.000 2.524 415 G HA2 0.583 4.688 3.960 0.240 0.000 0.310 415 G HA3 0.583 4.688 3.960 0.240 0.000 0.310 415 G C -2.670 172.398 174.900 0.280 0.000 1.279 415 G CA -0.823 44.451 45.100 0.289 0.000 0.974 415 G HN 0.813 nan 8.290 nan 0.000 0.484 416 Y N 1.691 122.138 120.300 0.244 0.000 2.264 416 Y HA 0.438 5.129 4.550 0.234 0.000 0.321 416 Y C -1.338 174.715 175.900 0.255 0.000 1.199 416 Y CA -0.706 57.590 58.100 0.327 0.000 1.175 416 Y CB 1.489 40.271 38.460 0.537 0.000 1.213 416 Y HN 0.503 nan 8.280 nan 0.000 0.414 417 V N 6.866 126.711 119.914 -0.115 0.000 2.417 417 V HA 0.359 4.623 4.120 0.240 0.000 0.291 417 V C -1.261 174.741 176.094 -0.154 0.000 1.024 417 V CA -0.830 61.411 62.300 -0.097 0.000 0.861 417 V CB 1.510 33.277 31.823 -0.093 0.000 0.985 417 V HN 0.631 nan 8.190 nan 0.000 0.436 418 Y N 4.702 124.886 120.300 -0.193 0.000 2.326 418 Y HA 0.500 5.192 4.550 0.237 0.000 0.331 418 Y C 0.031 175.920 175.900 -0.018 0.000 0.962 418 Y CA -0.893 57.141 58.100 -0.110 0.000 1.167 418 Y CB 1.268 39.710 38.460 -0.031 0.000 1.148 418 Y HN 0.690 nan 8.280 nan 0.000 0.463 419 N N 5.756 124.139 118.700 -0.529 0.000 2.452 419 N HA 0.061 4.945 4.740 0.240 0.000 0.266 419 N C 0.094 175.117 175.510 -0.812 0.000 1.175 419 N CA 0.416 53.154 53.050 -0.520 0.000 0.945 419 N CB 0.795 39.084 38.487 -0.330 0.000 1.063 419 N HN 0.958 nan 8.380 nan 0.000 0.472 420 L N 2.633 123.573 121.223 -0.471 0.000 2.591 420 L HA 0.212 4.696 4.340 0.240 0.000 0.228 420 L C 1.817 178.560 176.870 -0.213 0.000 1.133 420 L CA 0.211 54.932 54.840 -0.198 0.000 0.880 420 L CB -0.003 42.128 42.059 0.119 0.000 1.033 420 L HN 0.558 nan 8.230 nan 0.000 0.450 421 A N -0.344 122.203 122.820 -0.454 0.000 2.063 421 A HA 0.020 4.484 4.320 0.240 0.000 0.211 421 A C 2.197 179.666 177.584 -0.193 0.000 1.177 421 A CA 1.213 53.060 52.037 -0.317 0.000 0.759 421 A CB -0.231 18.469 19.000 -0.500 0.000 0.857 421 A HN 0.381 nan 8.150 nan 0.000 0.468 422 T N -5.941 108.465 114.554 -0.246 0.000 2.978 422 T HA 0.406 4.900 4.350 0.240 0.000 0.248 422 T C 1.458 176.063 174.700 -0.159 0.000 1.018 422 T CA 1.213 63.217 62.100 -0.160 0.000 1.026 422 T CB 0.164 68.951 68.868 -0.135 0.000 1.032 422 T HN 1.626 nan 8.240 nan 0.000 0.485 423 G N 1.826 110.424 108.800 -0.336 0.000 2.143 423 G HA2 -0.200 3.905 3.960 0.240 0.000 0.248 423 G HA3 -0.200 3.905 3.960 0.240 0.000 0.248 423 G C -0.313 174.475 174.900 -0.188 0.000 0.991 423 G CA 0.122 45.047 45.100 -0.292 0.000 0.689 423 G HN 0.605 nan 8.290 nan 0.000 0.522 424 D N 0.504 120.746 120.400 -0.263 0.000 2.399 424 D HA 0.371 5.155 4.640 0.240 0.000 0.241 424 D C 0.393 176.642 176.300 -0.086 0.000 1.133 424 D CA 0.583 54.504 54.000 -0.133 0.000 0.890 424 D CB 0.909 41.669 40.800 -0.067 0.000 1.201 424 D HN 0.483 nan 8.370 nan 0.000 0.432 425 E N 1.562 121.712 120.200 -0.083 0.000 2.218 425 E HA 0.255 4.749 4.350 0.240 0.000 0.263 425 E C -1.422 175.088 176.600 -0.150 0.000 0.879 425 E CA -0.642 55.784 56.400 0.044 0.000 0.762 425 E CB 0.934 30.780 29.700 0.243 0.000 1.166 425 E HN 0.329 nan 8.360 nan 0.000 0.415 426 Y N 3.635 123.925 120.300 -0.017 0.000 2.350 426 Y HA 0.428 5.123 4.550 0.241 0.000 0.338 426 Y C -0.463 175.462 175.900 0.041 0.000 0.961 426 Y CA -0.747 57.349 58.100 -0.008 0.000 1.100 426 Y CB 1.269 39.697 38.460 -0.055 0.000 1.179 426 Y HN 0.467 nan 8.280 nan 0.000 0.454 427 Y N 0.201 120.593 120.300 0.153 0.000 2.725 427 Y HA 0.935 5.627 4.550 0.238 0.000 0.333 427 Y C -1.848 174.092 175.900 0.068 0.000 1.242 427 Y CA -1.919 56.237 58.100 0.094 0.000 1.059 427 Y CB 1.193 39.795 38.460 0.237 0.000 1.306 427 Y HN 0.689 nan 8.280 nan 0.000 0.454 428 A N 1.747 124.543 122.820 -0.040 0.000 2.530 428 A HA 0.594 5.058 4.320 0.240 0.000 0.297 428 A C -1.816 175.817 177.584 0.082 0.000 1.059 428 A CA -0.280 51.714 52.037 -0.072 0.000 0.782 428 A CB 0.841 19.710 19.000 -0.218 0.000 1.301 428 A HN 0.943 nan 8.150 nan 0.000 0.394 429 D N 0.855 121.422 120.400 0.278 0.000 2.577 429 D HA 0.490 5.274 4.640 0.240 0.000 0.248 429 D C 1.036 177.536 176.300 0.333 0.000 1.181 429 D CA 0.335 54.624 54.000 0.483 0.000 1.083 429 D CB -0.118 41.068 40.800 0.643 0.000 1.198 429 D HN 0.506 nan 8.370 nan 0.000 0.626 430 S N -1.658 114.246 115.700 0.341 0.000 2.743 430 S HA 0.152 4.766 4.470 0.240 0.000 0.230 430 S C 0.683 175.375 174.600 0.153 0.000 0.950 430 S CA 0.058 58.392 58.200 0.223 0.000 0.976 430 S CB -0.999 62.339 63.200 0.229 0.000 0.779 430 S HN 0.533 nan 8.310 nan 0.000 0.487 431 S N -0.290 115.515 115.700 0.175 0.000 2.835 431 S HA 0.621 5.235 4.470 0.240 0.000 0.248 431 S C 0.607 175.264 174.600 0.095 0.000 1.070 431 S CA 0.021 58.313 58.200 0.154 0.000 1.090 431 S CB -0.291 63.043 63.200 0.223 0.000 0.978 431 S HN 1.496 nan 8.310 nan 0.000 0.510 432 G N 0.645 109.415 108.800 -0.051 0.000 2.566 432 G HA2 0.394 4.498 3.960 0.240 0.000 0.599 432 G HA3 0.394 4.498 3.960 0.240 0.000 0.599 432 G C -0.368 174.287 174.900 -0.409 0.000 1.292 432 G CA -0.455 44.471 45.100 -0.288 0.000 0.922 432 G HN 1.527 nan 8.290 nan 0.000 0.514 433 A N -0.447 122.000 122.820 -0.622 0.000 2.350 433 A HA 0.916 5.380 4.320 0.240 0.000 0.324 433 A C -1.032 176.064 177.584 -0.814 0.000 1.118 433 A CA -0.482 51.227 52.037 -0.547 0.000 0.783 433 A CB 1.130 19.928 19.000 -0.338 0.000 1.236 433 A HN 1.419 nan 8.150 nan 0.000 0.457 434 Y N 0.073 120.122 120.300 -0.418 0.000 2.499 434 Y HA 0.655 5.348 4.550 0.238 0.000 0.347 434 Y C 0.347 176.073 175.900 -0.289 0.000 0.987 434 Y CA -0.697 57.184 58.100 -0.365 0.000 1.044 434 Y CB 2.061 40.203 38.460 -0.530 0.000 1.245 434 Y HN 0.711 nan 8.280 nan 0.000 0.461 435 R N 3.122 123.539 120.500 -0.138 0.000 2.310 435 R HA 0.307 4.791 4.340 0.240 0.000 0.316 435 R C -0.896 175.279 176.300 -0.210 0.000 1.004 435 R CA -0.278 55.583 56.100 -0.399 0.000 0.900 435 R CB -0.050 29.953 30.300 -0.495 0.000 1.152 435 R HN 0.961 nan 8.270 nan 0.000 0.513 436 N N 3.524 122.136 118.700 -0.147 0.000 2.641 436 N HA -0.229 4.655 4.740 0.240 0.000 0.267 436 N C 0.551 176.080 175.510 0.031 0.000 1.087 436 N CA 1.090 54.128 53.050 -0.021 0.000 0.731 436 N CB -0.697 37.755 38.487 -0.057 0.000 0.886 436 N HN 1.113 nan 8.380 nan 0.000 0.547 437 G N -0.246 108.604 108.800 0.082 0.000 2.498 437 G HA2 -0.354 3.750 3.960 0.240 0.000 0.229 437 G HA3 -0.354 3.750 3.960 0.240 0.000 0.229 437 G C -0.088 174.888 174.900 0.127 0.000 1.156 437 G CA 0.686 45.825 45.100 0.064 0.000 0.680 437 G HN 0.534 nan 8.290 nan 0.000 0.512 438 E N 1.186 121.456 120.200 0.117 0.000 2.266 438 E HA 0.472 4.966 4.350 0.240 0.000 0.277 438 E C 0.673 177.354 176.600 0.136 0.000 1.018 438 E CA -0.758 55.718 56.400 0.126 0.000 0.840 438 E CB 1.137 30.856 29.700 0.031 0.000 1.082 438 E HN 0.455 nan 8.360 nan 0.000 0.395 439 R N 2.874 123.404 120.500 0.050 0.000 2.643 439 R HA 0.189 4.674 4.340 0.240 0.000 0.270 439 R C 0.004 176.150 176.300 -0.256 0.000 1.061 439 R CA 0.104 55.985 56.100 -0.365 0.000 1.107 439 R CB 0.268 30.313 30.300 -0.425 0.000 0.999 439 R HN 0.499 nan 8.270 nan 0.000 0.460 440 I N -1.025 119.354 120.570 -0.319 0.000 3.067 440 I HA 0.648 4.963 4.170 0.240 0.000 0.312 440 I C -1.180 174.801 176.117 -0.227 0.000 1.073 440 I CA -0.998 60.176 61.300 -0.210 0.000 1.016 440 I CB 2.292 40.206 38.000 -0.143 0.000 1.227 440 I HN 0.855 nan 8.210 nan 0.000 0.456 441 E N 2.202 122.288 120.200 -0.189 0.000 2.375 441 E HA 0.497 4.991 4.350 0.240 0.000 0.280 441 E C -0.643 175.831 176.600 -0.209 0.000 0.972 441 E CA -1.069 55.215 56.400 -0.193 0.000 0.782 441 E CB 2.109 31.718 29.700 -0.153 0.000 1.229 441 E HN 0.692 nan 8.360 nan 0.000 0.439 442 V N 1.075 120.832 119.914 -0.262 0.000 4.261 442 V HA 0.396 4.660 4.120 0.240 0.000 0.260 442 V C 0.498 176.485 176.094 -0.178 0.000 0.839 442 V CA 0.549 62.647 62.300 -0.337 0.000 0.780 442 V CB 0.008 31.560 31.823 -0.451 0.000 1.115 442 V HN 0.913 nan 8.190 nan 0.000 0.360 443 S N -0.915 114.720 115.700 -0.108 0.000 2.548 443 S HA 0.446 5.060 4.470 0.240 0.000 0.286 443 S C -0.106 174.493 174.600 -0.002 0.000 1.098 443 S CA -0.005 58.168 58.200 -0.046 0.000 0.930 443 S CB 1.525 64.707 63.200 -0.030 0.000 1.070 443 S HN 1.030 nan 8.310 nan 0.000 0.480 444 D N 1.594 121.991 120.400 -0.006 0.000 2.338 444 D HA 0.226 5.010 4.640 0.240 0.000 0.239 444 D C 0.785 177.101 176.300 0.028 0.000 1.095 444 D CA 0.049 54.055 54.000 0.010 0.000 0.888 444 D CB -0.327 40.474 40.800 0.000 0.000 0.899 444 D HN 0.791 nan 8.370 nan 0.000 0.525 445 A N 1.122 123.964 122.820 0.036 0.000 2.561 445 A HA 0.046 4.510 4.320 0.240 0.000 0.251 445 A C 1.303 178.926 177.584 0.065 0.000 1.062 445 A CA -0.058 52.009 52.037 0.049 0.000 0.761 445 A CB 0.179 19.209 19.000 0.050 0.000 0.986 445 A HN 0.430 nan 8.150 nan 0.000 0.510 446 E N 2.106 122.344 120.200 0.063 0.000 2.340 446 E HA 0.058 4.552 4.350 0.240 0.000 0.198 446 E C -0.068 176.578 176.600 0.077 0.000 0.961 446 E CA 0.281 56.720 56.400 0.065 0.000 0.905 446 E CB 0.313 30.044 29.700 0.052 0.000 0.884 446 E HN 0.812 nan 8.360 nan 0.000 0.491 447 E N 0.740 120.996 120.200 0.094 0.000 2.355 447 E HA 0.325 4.819 4.350 0.240 0.000 0.261 447 E C 1.280 177.964 176.600 0.140 0.000 0.943 447 E CA -0.712 55.755 56.400 0.111 0.000 0.806 447 E CB 1.570 31.340 29.700 0.118 0.000 1.286 447 E HN -0.074 nan 8.360 nan 0.000 0.424 448 L N -0.177 121.140 121.223 0.157 0.000 2.109 448 L HA -0.070 4.414 4.340 0.240 0.000 0.207 448 L C 1.252 178.285 176.870 0.272 0.000 1.086 448 L CA 0.831 55.794 54.840 0.206 0.000 0.760 448 L CB -0.283 41.866 42.059 0.150 0.000 0.910 448 L HN 0.547 nan 8.230 nan 0.000 0.437 449 Y N 2.699 123.065 120.300 0.110 0.000 2.559 449 Y HA 0.087 4.782 4.550 0.241 0.000 0.344 449 Y C 0.186 176.153 175.900 0.112 0.000 1.257 449 Y CA -1.156 57.009 58.100 0.107 0.000 1.839 449 Y CB -0.281 38.213 38.460 0.057 0.000 1.648 449 Y HN 0.262 nan 8.280 nan 0.000 0.445 450 C N 3.910 123.169 119.300 -0.069 0.000 3.173 450 C HA 0.505 5.109 4.460 0.240 0.000 0.310 450 C C -1.072 173.852 174.990 -0.110 0.000 1.306 450 C CA -1.309 57.657 59.018 -0.086 0.000 1.426 450 C CB 1.312 29.069 27.740 0.029 0.000 1.800 450 C HN 0.746 nan 8.230 nan 0.000 0.470 451 N N 1.960 120.566 118.700 -0.156 0.000 2.399 451 N HA 0.458 5.342 4.740 0.240 0.000 0.259 451 N C -0.116 175.428 175.510 0.056 0.000 1.160 451 N CA 0.291 53.251 53.050 -0.150 0.000 0.946 451 N CB 1.191 39.406 38.487 -0.452 0.000 1.156 451 N HN 1.072 nan 8.380 nan 0.000 0.489 452 A N 2.667 125.541 122.820 0.090 0.000 2.386 452 A HA 0.739 5.203 4.320 0.240 0.000 0.308 452 A C -0.304 177.273 177.584 -0.012 0.000 1.128 452 A CA -0.765 51.266 52.037 -0.011 0.000 0.789 452 A CB 1.158 19.695 19.000 -0.772 0.000 1.325 452 A HN 0.608 nan 8.150 nan 0.000 0.437 453 I N 1.131 121.572 120.570 -0.213 0.000 2.441 453 I HA 0.572 4.886 4.170 0.240 0.000 0.295 453 I C -0.437 175.396 176.117 -0.473 0.000 0.994 453 I CA -0.377 60.699 61.300 -0.373 0.000 1.144 453 I CB 1.589 39.406 38.000 -0.305 0.000 1.314 453 I HN 0.668 nan 8.210 nan 0.000 0.445 454 I N 5.089 125.348 120.570 -0.517 0.000 2.802 454 I HA 0.426 4.740 4.170 0.240 0.000 0.298 454 I C -1.948 173.766 176.117 -0.671 0.000 1.176 454 I CA -0.509 60.479 61.300 -0.519 0.000 1.025 454 I CB 2.239 40.015 38.000 -0.372 0.000 1.243 454 I HN 0.460 nan 8.210 nan 0.000 0.424 455 Y N 6.383 126.362 120.300 -0.536 0.000 2.646 455 Y HA 0.526 5.225 4.550 0.249 0.000 0.334 455 Y C -1.351 174.322 175.900 -0.377 0.000 1.004 455 Y CA -0.358 57.291 58.100 -0.752 0.000 1.301 455 Y CB 1.106 39.095 38.460 -0.785 0.000 1.093 455 Y HN 0.403 nan 8.280 nan 0.000 0.530 456 Y N 2.492 122.820 120.300 0.046 0.000 2.499 456 Y HA 0.542 5.236 4.550 0.240 0.000 0.347 456 Y C -2.356 173.582 175.900 0.063 0.000 0.987 456 Y CA -3.120 54.969 58.100 -0.018 0.000 1.044 456 Y CB 1.618 40.074 38.460 -0.007 0.000 1.245 456 Y HN 0.375 nan 8.280 nan 0.000 0.461 457 P HA 0.075 nan 4.420 nan 0.000 0.268 457 P C -0.294 177.111 177.300 0.175 0.000 1.204 457 P CA 0.382 63.681 63.100 0.331 0.000 0.768 457 P CB 0.908 32.782 31.700 0.290 0.000 0.842 458 D N 1.423 121.875 120.400 0.087 0.000 2.498 458 D HA 0.104 4.888 4.640 0.240 0.000 0.223 458 D C 0.577 176.783 176.300 -0.157 0.000 1.125 458 D CA 0.424 54.409 54.000 -0.024 0.000 0.835 458 D CB 0.757 41.562 40.800 0.008 0.000 1.086 458 D HN 0.410 nan 8.370 nan 0.000 0.510 459 R N -0.947 119.341 120.500 -0.354 0.000 3.061 459 R HA 0.277 4.761 4.340 0.240 0.000 0.265 459 R C -0.608 175.336 176.300 -0.593 0.000 1.003 459 R CA -0.890 54.965 56.100 -0.408 0.000 0.871 459 R CB 0.536 30.608 30.300 -0.380 0.000 1.458 459 R HN -0.296 nan 8.270 nan 0.000 0.431 460 K N 1.248 121.386 120.400 -0.437 0.000 2.530 460 K HA 0.013 4.477 4.320 0.240 0.000 0.280 460 K C -1.239 175.065 176.600 -0.493 0.000 1.004 460 K CA 0.884 56.971 56.287 -0.332 0.000 1.071 460 K CB -0.003 32.372 32.500 -0.208 0.000 0.876 460 K HN 0.565 nan 8.250 nan 0.000 0.487 461 F N 5.602 125.436 119.950 -0.193 0.000 2.607 461 F HA 0.197 4.868 4.527 0.240 0.000 0.322 461 F C -1.256 174.252 175.800 -0.488 0.000 1.176 461 F CA -1.862 55.861 58.000 -0.462 0.000 0.977 461 F CB 2.300 41.033 39.000 -0.445 0.000 1.242 461 F HN 0.491 nan 8.300 nan 0.000 0.465 462 P HA -0.134 nan 4.420 nan 0.000 0.228 462 P C 0.208 177.499 177.300 -0.015 0.000 1.151 462 P CA 0.831 63.852 63.100 -0.133 0.000 0.770 462 P CB -0.157 31.479 31.700 -0.108 0.000 0.786 463 F N 0.653 120.664 119.950 0.101 0.000 2.629 463 F HA -0.016 4.656 4.527 0.241 0.000 0.369 463 F C 2.292 178.026 175.800 -0.111 0.000 1.125 463 F CA -0.414 57.575 58.000 -0.019 0.000 1.330 463 F CB 0.231 39.205 39.000 -0.043 0.000 1.071 463 F HN -0.219 nan 8.300 nan 0.000 0.595 464 K N 1.459 121.742 120.400 -0.196 0.000 2.020 464 K HA -0.140 4.324 4.320 0.240 0.000 0.212 464 K C 0.062 176.594 176.600 -0.113 0.000 1.050 464 K CA 1.612 57.590 56.287 -0.514 0.000 0.929 464 K CB 0.158 32.237 32.500 -0.702 0.000 0.714 464 K HN 0.647 nan 8.250 nan 0.000 0.443 465 R N -0.644 119.852 120.500 -0.006 0.000 2.707 465 R HA 0.393 4.877 4.340 0.240 0.000 0.272 465 R C -1.009 175.376 176.300 0.141 0.000 1.011 465 R CA -0.835 55.315 56.100 0.082 0.000 0.893 465 R CB 1.293 31.631 30.300 0.063 0.000 1.233 465 R HN -0.075 nan 8.270 nan 0.000 0.464 466 M N 1.520 121.196 119.600 0.127 0.000 2.578 466 M HA 0.669 5.293 4.480 0.240 0.000 0.321 466 M C -0.452 175.829 176.300 -0.033 0.000 1.182 466 M CA -1.155 54.171 55.300 0.043 0.000 0.965 466 M CB 1.770 34.416 32.600 0.076 0.000 1.694 466 M HN 0.349 nan 8.290 nan 0.000 0.461 467 R N 1.550 121.934 120.500 -0.193 0.000 2.707 467 R HA 0.751 5.235 4.340 0.240 0.000 0.272 467 R C -1.712 174.267 176.300 -0.536 0.000 1.011 467 R CA -0.731 55.115 56.100 -0.422 0.000 0.893 467 R CB 1.854 31.827 30.300 -0.546 0.000 1.233 467 R HN 0.835 nan 8.270 nan 0.000 0.464 468 I N 1.939 122.127 120.570 -0.636 0.000 2.563 468 I HA 0.255 4.569 4.170 0.240 0.000 0.281 468 I C -0.034 175.880 176.117 -0.339 0.000 1.110 468 I CA -0.056 60.928 61.300 -0.527 0.000 1.073 468 I CB 1.238 38.917 38.000 -0.536 0.000 1.215 468 I HN 0.507 nan 8.210 nan 0.000 0.460 469 F N 2.551 122.507 119.950 0.011 0.000 2.714 469 F HA 0.323 4.993 4.527 0.238 0.000 0.294 469 F C 1.916 177.800 175.800 0.141 0.000 1.120 469 F CA 0.525 58.578 58.000 0.087 0.000 1.398 469 F CB 0.659 39.711 39.000 0.086 0.000 1.120 469 F HN 0.639 nan 8.300 nan 0.000 0.589 470 G N 0.546 109.564 108.800 0.365 0.000 2.130 470 G HA2 -0.204 3.900 3.960 0.240 0.000 0.216 470 G HA3 -0.204 3.900 3.960 0.240 0.000 0.216 470 G C 0.249 175.274 174.900 0.207 0.000 0.999 470 G CA 0.212 45.497 45.100 0.309 0.000 0.686 470 G HN 0.431 nan 8.290 nan 0.000 0.515 471 S N -0.722 115.063 115.700 0.142 0.000 2.488 471 S HA 0.683 5.297 4.470 0.240 0.000 0.151 471 S C 1.504 176.062 174.600 -0.070 0.000 1.401 471 S CA 0.863 59.071 58.200 0.014 0.000 1.221 471 S CB 0.195 63.375 63.200 -0.033 0.000 1.407 471 S HN 1.803 nan 8.310 nan 0.000 0.406 472 A N 2.985 125.765 122.820 -0.066 0.000 2.009 472 A HA -0.020 4.444 4.320 0.240 0.000 0.222 472 A C 2.350 179.757 177.584 -0.295 0.000 1.175 472 A CA 2.316 54.289 52.037 -0.107 0.000 0.651 472 A CB -1.151 17.763 19.000 -0.144 0.000 0.815 472 A HN 1.329 nan 8.150 nan 0.000 0.459 473 A N -1.297 121.382 122.820 -0.234 0.000 1.855 473 A HA -0.066 4.398 4.320 0.240 0.000 0.215 473 A C 2.334 179.712 177.584 -0.343 0.000 1.191 473 A CA 2.278 54.162 52.037 -0.256 0.000 0.613 473 A CB -1.321 17.585 19.000 -0.157 0.000 0.829 473 A HN 0.443 nan 8.150 nan 0.000 0.442 474 T N 0.357 114.688 114.554 -0.371 0.000 2.684 474 T HA -0.152 4.342 4.350 0.240 0.000 0.267 474 T C 1.758 175.932 174.700 -0.877 0.000 1.036 474 T CA 1.614 63.349 62.100 -0.609 0.000 1.148 474 T CB -0.363 68.126 68.868 -0.633 0.000 0.863 474 T HN 0.618 nan 8.240 nan 0.000 0.436 475 E N 0.993 120.798 120.200 -0.659 0.000 2.058 475 E HA -0.105 4.389 4.350 0.240 0.000 0.194 475 E C 2.262 178.731 176.600 -0.219 0.000 0.997 475 E CA 0.937 57.060 56.400 -0.460 0.000 0.801 475 E CB -0.449 29.268 29.700 0.028 0.000 0.746 475 E HN 0.400 nan 8.360 nan 0.000 0.450 476 L N 0.470 121.488 121.223 -0.343 0.000 2.261 476 L HA -0.194 4.291 4.340 0.240 0.000 0.216 476 L C 2.256 179.057 176.870 -0.115 0.000 1.114 476 L CA 0.612 55.277 54.840 -0.292 0.000 0.777 476 L CB -0.098 41.658 42.059 -0.506 0.000 0.910 476 L HN 0.267 nan 8.230 nan 0.000 0.440 477 C N -1.703 117.420 119.300 -0.294 0.000 2.563 477 C HA -0.002 4.602 4.460 0.240 0.000 0.268 477 C C 2.449 177.360 174.990 -0.132 0.000 1.365 477 C CA -0.245 58.541 59.018 -0.386 0.000 1.754 477 C CB -0.849 26.283 27.740 -1.012 0.000 1.932 477 C HN 0.470 nan 8.230 nan 0.000 0.536 478 F N 0.196 120.019 119.950 -0.213 0.000 2.113 478 F HA -0.117 4.557 4.527 0.246 0.000 0.297 478 F C 2.354 178.245 175.800 0.153 0.000 1.103 478 F CA 1.120 59.106 58.000 -0.023 0.000 1.248 478 F CB -0.432 38.546 39.000 -0.037 0.000 0.999 478 F HN 0.265 nan 8.300 nan 0.000 0.475 479 F N 1.699 121.802 119.950 0.256 0.000 2.011 479 F HA -0.257 4.413 4.527 0.238 0.000 0.296 479 F C 2.401 178.259 175.800 0.097 0.000 1.144 479 F CA 1.403 59.513 58.000 0.183 0.000 1.185 479 F CB -1.151 37.930 39.000 0.135 0.000 0.961 479 F HN -0.115 nan 8.300 nan 0.000 0.485 480 A N 0.201 122.787 122.820 -0.390 0.000 2.104 480 A HA -0.273 4.191 4.320 0.240 0.000 0.223 480 A C 1.491 178.887 177.584 -0.313 0.000 1.164 480 A CA 2.197 53.927 52.037 -0.513 0.000 0.659 480 A CB -1.310 17.574 19.000 -0.192 0.000 0.808 480 A HN 0.731 nan 8.150 nan 0.000 0.465 481 D N -4.103 116.221 120.400 -0.126 0.000 2.431 481 D HA 0.358 5.142 4.640 0.240 0.000 0.213 481 D C 1.046 177.292 176.300 -0.091 0.000 1.130 481 D CA 0.876 54.839 54.000 -0.063 0.000 0.834 481 D CB -0.274 40.583 40.800 0.094 0.000 0.985 481 D HN 0.784 nan 8.370 nan 0.000 0.504 482 G N -0.124 108.603 108.800 -0.121 0.000 2.213 482 G HA2 -0.341 3.763 3.960 0.240 0.000 0.226 482 G HA3 -0.341 3.763 3.960 0.240 0.000 0.226 482 G C 1.388 176.245 174.900 -0.072 0.000 0.992 482 G CA 0.336 45.376 45.100 -0.099 0.000 0.632 482 G HN 0.272 nan 8.290 nan 0.000 0.511 483 S N -0.383 115.295 115.700 -0.036 0.000 2.359 483 S HA 0.166 4.781 4.470 0.240 0.000 0.223 483 S C 0.746 175.234 174.600 -0.185 0.000 1.039 483 S CA 1.290 59.434 58.200 -0.093 0.000 1.042 483 S CB -0.114 63.067 63.200 -0.031 0.000 0.915 483 S HN 0.433 nan 8.310 nan 0.000 0.439 484 F N 0.755 120.756 119.950 0.086 0.000 2.561 484 F HA 0.367 5.039 4.527 0.242 0.000 0.321 484 F C 0.628 176.554 175.800 0.210 0.000 1.065 484 F CA -1.193 56.885 58.000 0.130 0.000 0.934 484 F CB 1.233 40.342 39.000 0.180 0.000 1.215 484 F HN -0.130 nan 8.300 nan 0.000 0.471 485 D N 1.027 121.576 120.400 0.248 0.000 2.349 485 D HA 0.096 4.880 4.640 0.240 0.000 0.224 485 D C -0.106 176.334 176.300 0.233 0.000 1.029 485 D CA 0.832 54.959 54.000 0.212 0.000 0.879 485 D CB -0.025 40.819 40.800 0.073 0.000 0.906 485 D HN 0.468 nan 8.370 nan 0.000 0.528 486 C N -2.273 117.144 119.300 0.196 0.000 3.034 486 C HA 0.590 5.194 4.460 0.240 0.000 0.336 486 C C -1.412 173.506 174.990 -0.120 0.000 1.304 486 C CA -1.707 57.210 59.018 -0.169 0.000 1.197 486 C CB 0.494 28.117 27.740 -0.194 0.000 1.373 486 C HN 0.060 nan 8.230 nan 0.000 0.459 487 F N 0.722 120.420 119.950 -0.420 0.000 2.532 487 F HA 0.883 5.555 4.527 0.242 0.000 0.321 487 F C -1.250 174.409 175.800 -0.234 0.000 1.089 487 F CA -1.110 56.733 58.000 -0.263 0.000 0.926 487 F CB 1.420 40.280 39.000 -0.232 0.000 1.168 487 F HN 0.697 nan 8.300 nan 0.000 0.459 488 L N 5.692 126.324 121.223 -0.985 0.000 2.457 488 L HA 0.315 4.799 4.340 0.240 0.000 0.266 488 L C -1.320 175.107 176.870 -0.738 0.000 0.979 488 L CA -0.278 54.173 54.840 -0.649 0.000 0.857 488 L CB 1.448 43.237 42.059 -0.449 0.000 1.213 488 L HN 0.517 nan 8.230 nan 0.000 0.418 489 D N 4.238 124.365 120.400 -0.454 0.000 2.443 489 D HA 0.325 5.109 4.640 0.240 0.000 0.221 489 D C 0.678 176.924 176.300 -0.089 0.000 1.097 489 D CA -0.180 53.690 54.000 -0.217 0.000 0.865 489 D CB 1.054 41.843 40.800 -0.020 0.000 1.034 489 D HN 0.543 nan 8.370 nan 0.000 0.511 490 I N 0.237 120.767 120.570 -0.068 0.000 3.976 490 I HA 0.281 4.596 4.170 0.240 0.000 0.337 490 I C 0.613 176.750 176.117 0.034 0.000 1.359 490 I CA -0.613 60.682 61.300 -0.009 0.000 1.098 490 I CB 0.121 38.125 38.000 0.007 0.000 1.027 490 I HN -0.140 nan 8.210 nan 0.000 0.394 491 R N 2.949 123.475 120.500 0.044 0.000 2.633 491 R HA 0.021 4.505 4.340 0.240 0.000 0.357 491 R C -1.442 174.889 176.300 0.052 0.000 0.923 491 R CA -0.752 55.397 56.100 0.083 0.000 1.046 491 R CB -0.305 30.052 30.300 0.094 0.000 0.924 491 R HN 0.148 nan 8.270 nan 0.000 0.413 492 P HA -0.188 nan 4.420 nan 0.000 0.218 492 P C 1.288 178.604 177.300 0.027 0.000 1.146 492 P CA 1.378 64.500 63.100 0.036 0.000 0.820 492 P CB 0.187 31.909 31.700 0.036 0.000 0.778 493 G N -1.233 107.586 108.800 0.032 0.000 2.598 493 G HA2 -0.172 3.932 3.960 0.240 0.000 0.215 493 G HA3 -0.172 3.932 3.960 0.240 0.000 0.215 493 G C 0.201 175.108 174.900 0.012 0.000 1.131 493 G CA -0.078 45.035 45.100 0.021 0.000 0.785 493 G HN 0.219 nan 8.290 nan 0.000 0.539 494 K N -1.074 119.333 120.400 0.011 0.000 5.829 494 K HA -0.173 4.291 4.320 0.240 0.000 0.459 494 K C -0.147 176.443 176.600 -0.015 0.000 1.139 494 K CA 0.295 56.580 56.287 -0.003 0.000 1.349 494 K CB -0.809 31.688 32.500 -0.006 0.000 1.801 494 K HN 0.289 nan 8.250 nan 0.000 0.385 495 M N 4.083 123.669 119.600 -0.022 0.000 3.075 495 M HA 0.230 4.854 4.480 0.240 0.000 0.340 495 M C -1.283 174.973 176.300 -0.074 0.000 1.329 495 M CA -0.530 54.749 55.300 -0.035 0.000 0.778 495 M CB 0.831 33.428 32.600 -0.005 0.000 1.389 495 M HN 0.211 nan 8.290 nan 0.000 0.499 496 L N 1.661 122.827 121.223 -0.095 0.000 2.372 496 L HA 0.593 5.077 4.340 0.240 0.000 0.273 496 L C -0.327 176.421 176.870 -0.202 0.000 0.989 496 L CA -0.309 54.447 54.840 -0.139 0.000 0.841 496 L CB 0.772 42.767 42.059 -0.107 0.000 1.225 496 L HN 0.268 nan 8.230 nan 0.000 0.414 497 R N 2.916 123.224 120.500 -0.320 0.000 2.546 497 R HA 0.254 4.738 4.340 0.240 0.000 0.266 497 R C 1.078 177.033 176.300 -0.575 0.000 1.086 497 R CA -0.652 55.141 56.100 -0.511 0.000 1.160 497 R CB 0.484 30.265 30.300 -0.865 0.000 1.138 497 R HN 0.627 nan 8.270 nan 0.000 0.567 498 I N 1.071 121.296 120.570 -0.575 0.000 2.179 498 I HA -0.304 4.010 4.170 0.240 0.000 0.242 498 I C 1.992 177.814 176.117 -0.491 0.000 1.088 498 I CA 1.577 62.602 61.300 -0.457 0.000 1.357 498 I CB -0.383 37.380 38.000 -0.395 0.000 1.051 498 I HN 0.663 nan 8.210 nan 0.000 0.409 499 Y N -1.059 119.075 120.300 -0.277 0.000 2.403 499 Y HA -0.102 4.436 4.550 -0.020 0.000 0.291 499 Y C 2.081 177.870 175.900 -0.184 0.000 1.143 499 Y CA 0.982 58.926 58.100 -0.259 0.000 1.257 499 Y CB -1.686 36.657 38.460 -0.195 0.000 0.984 499 Y HN 0.169 nan 8.280 nan 0.000 0.550 500 D N 0.806 121.056 120.400 -0.250 0.000 2.144 500 D HA -0.068 4.716 4.640 0.240 0.000 0.199 500 D C 1.675 177.870 176.300 -0.175 0.000 0.984 500 D CA 1.742 55.649 54.000 -0.156 0.000 0.834 500 D CB 0.064 40.711 40.800 -0.255 0.000 0.955 500 D HN 0.511 nan 8.370 nan 0.000 0.465 501 A N -0.987 121.705 122.820 -0.214 0.000 2.701 501 A HA 0.530 4.994 4.320 0.240 0.000 0.241 501 A C 1.733 179.221 177.584 -0.160 0.000 1.231 501 A CA 0.808 52.719 52.037 -0.210 0.000 1.003 501 A CB 0.174 19.031 19.000 -0.238 0.000 1.281 501 A HN 0.109 nan 8.150 nan 0.000 0.600 502 A N 0.873 123.594 122.820 -0.165 0.000 1.873 502 A HA 0.064 4.528 4.320 0.240 0.000 0.218 502 A C 2.442 180.016 177.584 -0.017 0.000 1.193 502 A CA 2.623 54.593 52.037 -0.112 0.000 0.629 502 A CB -1.126 17.723 19.000 -0.252 0.000 0.826 502 A HN 1.329 nan 8.150 nan 0.000 0.447 503 A N -0.762 122.042 122.820 -0.028 0.000 1.834 503 A HA 0.092 4.556 4.320 0.240 0.000 0.216 503 A C 2.618 180.251 177.584 0.081 0.000 1.203 503 A CA 2.375 54.449 52.037 0.061 0.000 0.621 503 A CB -1.759 17.276 19.000 0.059 0.000 0.841 503 A HN 1.100 nan 8.150 nan 0.000 0.446 504 G N -0.575 108.208 108.800 -0.028 0.000 2.606 504 G HA2 -0.296 3.808 3.960 0.240 0.000 0.221 504 G HA3 -0.296 3.808 3.960 0.240 0.000 0.221 504 G C 1.535 176.407 174.900 -0.046 0.000 1.152 504 G CA 1.838 46.882 45.100 -0.093 0.000 0.765 504 G HN 0.407 nan 8.290 nan 0.000 0.595 505 V N 0.426 120.319 119.914 -0.034 0.000 2.233 505 V HA -0.195 4.069 4.120 0.240 0.000 0.247 505 V C 2.312 178.466 176.094 0.100 0.000 1.050 505 V CA 2.145 64.456 62.300 0.018 0.000 1.010 505 V CB -0.843 30.994 31.823 0.023 0.000 0.637 505 V HN 0.365 nan 8.190 nan 0.000 0.444 506 F N 0.751 120.698 119.950 -0.006 0.000 2.063 506 F HA -0.289 4.387 4.527 0.249 0.000 0.298 506 F C 2.016 177.814 175.800 -0.003 0.000 1.105 506 F CA 2.203 60.211 58.000 0.013 0.000 1.215 506 F CB -0.465 38.554 39.000 0.031 0.000 0.972 506 F HN 0.100 nan 8.300 nan 0.000 0.483 507 I N 0.523 121.101 120.570 0.014 0.000 2.252 507 I HA -0.221 4.093 4.170 0.240 0.000 0.245 507 I C 2.709 178.738 176.117 -0.147 0.000 1.102 507 I CA 1.431 62.652 61.300 -0.132 0.000 1.385 507 I CB -1.448 36.540 38.000 -0.021 0.000 1.064 507 I HN 0.209 nan 8.210 nan 0.000 0.414 508 A N 0.170 122.960 122.820 -0.049 0.000 1.892 508 A HA -0.266 4.198 4.320 0.240 0.000 0.218 508 A C 2.323 179.889 177.584 -0.030 0.000 1.188 508 A CA 2.037 54.075 52.037 0.000 0.000 0.631 508 A CB -0.718 18.458 19.000 0.294 0.000 0.822 508 A HN 0.495 nan 8.150 nan 0.000 0.447 509 E N -0.571 119.610 120.200 -0.032 0.000 2.047 509 E HA -0.163 4.331 4.350 0.240 0.000 0.191 509 E C 1.939 178.441 176.600 -0.162 0.000 0.987 509 E CA 0.980 57.344 56.400 -0.060 0.000 0.799 509 E CB -0.115 29.561 29.700 -0.040 0.000 0.752 509 E HN 0.306 nan 8.360 nan 0.000 0.449 510 K N 0.284 120.502 120.400 -0.304 0.000 2.211 510 K HA -0.106 4.358 4.320 0.240 0.000 0.204 510 K C 1.642 178.089 176.600 -0.256 0.000 1.047 510 K CA 0.886 56.966 56.287 -0.345 0.000 0.935 510 K CB -0.139 32.038 32.500 -0.537 0.000 0.728 510 K HN 0.059 nan 8.250 nan 0.000 0.452 511 A N 0.389 123.067 122.820 -0.236 0.000 2.259 511 A HA 0.275 4.739 4.320 0.240 0.000 0.208 511 A C 0.654 178.123 177.584 -0.191 0.000 1.201 511 A CA 0.633 52.530 52.037 -0.234 0.000 0.824 511 A CB -0.287 18.556 19.000 -0.260 0.000 0.838 511 A HN 0.292 nan 8.150 nan 0.000 0.485 512 G N -1.239 107.474 108.800 -0.145 0.000 2.738 512 G HA2 0.318 4.422 3.960 0.240 0.000 0.262 512 G HA3 0.318 4.422 3.960 0.240 0.000 0.262 512 G C 0.154 175.025 174.900 -0.048 0.000 1.032 512 G CA 0.081 45.126 45.100 -0.091 0.000 1.278 512 G HN 1.568 nan 8.290 nan 0.000 0.537 513 G N 0.175 108.984 108.800 0.015 0.000 2.719 513 G HA2 0.657 4.761 3.960 0.240 0.000 0.298 513 G HA3 0.657 4.761 3.960 0.240 0.000 0.298 513 G C -0.729 174.240 174.900 0.114 0.000 1.411 513 G CA -0.905 44.295 45.100 0.166 0.000 0.991 513 G HN 0.496 nan 8.290 nan 0.000 0.509 514 K N 1.267 121.725 120.400 0.096 0.000 2.250 514 K HA 0.499 4.963 4.320 0.240 0.000 0.285 514 K C -0.450 176.073 176.600 -0.129 0.000 1.097 514 K CA -0.308 55.910 56.287 -0.114 0.000 0.913 514 K CB 0.519 32.841 32.500 -0.296 0.000 1.179 514 K HN 0.236 nan 8.250 nan 0.000 0.462 515 V N 4.005 123.871 119.914 -0.081 0.000 2.376 515 V HA 0.530 4.794 4.120 0.240 0.000 0.287 515 V C 0.114 176.197 176.094 -0.017 0.000 1.015 515 V CA -0.740 61.545 62.300 -0.025 0.000 0.834 515 V CB 1.055 32.891 31.823 0.021 0.000 1.001 515 V HN 0.877 nan 8.190 nan 0.000 0.428 516 T N 0.957 115.535 114.554 0.040 0.000 2.696 516 T HA 0.583 5.077 4.350 0.240 0.000 0.291 516 T C -0.337 174.422 174.700 0.098 0.000 1.095 516 T CA -0.681 61.459 62.100 0.067 0.000 1.026 516 T CB 2.424 71.350 68.868 0.096 0.000 1.390 516 T HN 0.425 nan 8.240 nan 0.000 0.513 517 E N -0.216 120.032 120.200 0.079 0.000 3.218 517 E HA 0.307 4.801 4.350 0.240 0.000 0.265 517 E C 1.493 178.131 176.600 0.063 0.000 1.393 517 E CA -0.215 56.221 56.400 0.060 0.000 1.160 517 E CB 0.335 30.060 29.700 0.041 0.000 1.272 517 E HN 0.609 nan 8.360 nan 0.000 0.720 518 L N 0.338 121.583 121.223 0.037 0.000 2.217 518 L HA -0.160 4.324 4.340 0.240 0.000 0.211 518 L C 1.503 178.388 176.870 0.024 0.000 1.107 518 L CA 1.203 56.056 54.840 0.021 0.000 0.783 518 L CB -0.531 41.537 42.059 0.016 0.000 0.919 518 L HN 0.384 nan 8.230 nan 0.000 0.442 519 D N -0.831 119.592 120.400 0.039 0.000 2.340 519 D HA 0.116 4.900 4.640 0.240 0.000 0.217 519 D C 1.576 177.917 176.300 0.069 0.000 1.081 519 D CA 0.400 54.426 54.000 0.042 0.000 0.842 519 D CB -0.128 40.693 40.800 0.035 0.000 0.934 519 D HN 0.156 nan 8.370 nan 0.000 0.511 520 G N -0.058 108.809 108.800 0.111 0.000 2.212 520 G HA2 -0.364 3.740 3.960 0.240 0.000 0.267 520 G HA3 -0.364 3.740 3.960 0.240 0.000 0.267 520 G C 0.064 175.025 174.900 0.101 0.000 1.002 520 G CA 0.514 45.728 45.100 0.190 0.000 0.729 520 G HN 0.468 nan 8.290 nan 0.000 0.517 521 E N 0.588 120.828 120.200 0.067 0.000 2.313 521 E HA 0.561 5.055 4.350 0.240 0.000 0.272 521 E C 1.134 177.756 176.600 0.036 0.000 1.038 521 E CA 0.369 56.795 56.400 0.044 0.000 0.863 521 E CB 0.794 30.515 29.700 0.035 0.000 1.060 521 E HN 0.617 nan 8.360 nan 0.000 0.402 522 S N 2.368 118.083 115.700 0.026 0.000 2.527 522 S HA -0.142 4.472 4.470 0.240 0.000 0.274 522 S C 0.689 175.307 174.600 0.029 0.000 1.349 522 S CA 0.362 58.577 58.200 0.024 0.000 1.011 522 S CB 0.220 63.435 63.200 0.025 0.000 0.837 522 S HN 0.541 nan 8.310 nan 0.000 0.524 523 L N 2.242 123.484 121.223 0.033 0.000 2.693 523 L HA 0.316 4.800 4.340 0.240 0.000 0.235 523 L C 2.458 179.355 176.870 0.044 0.000 1.127 523 L CA 0.263 55.124 54.840 0.035 0.000 0.914 523 L CB -0.623 41.456 42.059 0.034 0.000 1.193 523 L HN 0.978 nan 8.230 nan 0.000 0.502 524 G N 0.322 109.149 108.800 0.046 0.000 2.469 524 G HA2 -0.265 3.839 3.960 0.240 0.000 0.220 524 G HA3 -0.265 3.839 3.960 0.240 0.000 0.220 524 G C 1.118 176.043 174.900 0.042 0.000 1.136 524 G CA 0.714 45.845 45.100 0.052 0.000 0.759 524 G HN 0.434 nan 8.290 nan 0.000 0.562 525 N N 0.206 118.924 118.700 0.030 0.000 2.279 525 N HA 0.080 4.964 4.740 0.240 0.000 0.226 525 N C 0.063 175.587 175.510 0.023 0.000 1.126 525 N CA -0.243 52.818 53.050 0.018 0.000 0.846 525 N CB 0.368 38.862 38.487 0.010 0.000 1.050 525 N HN 0.078 nan 8.380 nan 0.000 0.502 526 K N 1.388 121.812 120.400 0.040 0.000 2.286 526 K HA 0.169 4.633 4.320 0.240 0.000 0.256 526 K C 0.448 177.098 176.600 0.083 0.000 0.999 526 K CA 0.429 56.743 56.287 0.044 0.000 0.908 526 K CB 0.773 33.294 32.500 0.036 0.000 0.981 526 K HN -0.027 nan 8.250 nan 0.000 0.500 527 K N 1.323 121.774 120.400 0.084 0.000 2.259 527 K HA 0.284 4.748 4.320 0.240 0.000 0.252 527 K C -0.035 176.704 176.600 0.233 0.000 0.936 527 K CA -0.503 55.863 56.287 0.132 0.000 0.810 527 K CB 1.009 33.545 32.500 0.061 0.000 1.143 527 K HN 0.413 nan 8.250 nan 0.000 0.427 528 F N 2.734 122.665 119.950 -0.031 0.000 2.705 528 F HA -0.022 4.679 4.527 0.290 0.000 0.355 528 F C 0.577 176.468 175.800 0.152 0.000 1.172 528 F CA -0.387 57.668 58.000 0.091 0.000 1.332 528 F CB -0.011 39.127 39.000 0.230 0.000 1.621 528 F HN 0.472 nan 8.300 nan 0.000 0.605 529 D N -1.384 119.134 120.400 0.196 0.000 2.477 529 D HA 0.216 5.000 4.640 0.240 0.000 0.234 529 D C 0.814 177.175 176.300 0.102 0.000 1.048 529 D CA -0.825 53.271 54.000 0.160 0.000 0.959 529 D CB 0.924 41.799 40.800 0.125 0.000 1.408 529 D HN -0.138 nan 8.370 nan 0.000 0.496 530 M N -0.276 119.393 119.600 0.115 0.000 2.296 530 M HA -0.057 4.567 4.480 0.240 0.000 0.265 530 M C 1.106 177.437 176.300 0.052 0.000 1.064 530 M CA 1.227 56.599 55.300 0.120 0.000 1.109 530 M CB -0.761 31.909 32.600 0.116 0.000 1.396 530 M HN 0.476 nan 8.290 nan 0.000 0.430 531 Q N 0.339 120.161 119.800 0.037 0.000 2.360 531 Q HA 0.070 4.554 4.340 0.240 0.000 0.202 531 Q C 0.087 176.081 176.000 -0.011 0.000 0.915 531 Q CA 0.166 55.977 55.803 0.014 0.000 0.943 531 Q CB -0.165 28.586 28.738 0.021 0.000 1.064 531 Q HN 0.433 nan 8.270 nan 0.000 0.511 532 E N 1.358 121.545 120.200 -0.022 0.000 2.415 532 E HA 0.083 4.577 4.350 0.240 0.000 0.263 532 E C -0.584 175.964 176.600 -0.087 0.000 0.995 532 E CA 0.444 56.818 56.400 -0.044 0.000 0.915 532 E CB 0.402 30.077 29.700 -0.042 0.000 0.951 532 E HN -0.040 nan 8.360 nan 0.000 0.449 533 R N 2.841 123.300 120.500 -0.069 0.000 2.799 533 R HA 0.664 5.148 4.340 0.240 0.000 0.270 533 R C -1.040 175.221 176.300 -0.065 0.000 1.010 533 R CA -0.957 55.090 56.100 -0.088 0.000 0.916 533 R CB 1.231 31.491 30.300 -0.067 0.000 1.228 533 R HN 0.609 nan 8.270 nan 0.000 0.469 534 L N -1.476 119.707 121.223 -0.067 0.000 2.540 534 L HA 0.628 5.113 4.340 0.240 0.000 0.256 534 L C -1.173 175.684 176.870 -0.022 0.000 1.001 534 L CA -1.268 53.549 54.840 -0.038 0.000 0.843 534 L CB 2.259 44.294 42.059 -0.040 0.000 1.436 534 L HN 0.443 nan 8.230 nan 0.000 0.410 535 N N 0.521 119.221 118.700 -0.000 0.000 2.477 535 N HA 0.806 5.691 4.740 0.240 0.000 0.284 535 N C -1.241 174.294 175.510 0.041 0.000 1.182 535 N CA -0.589 52.470 53.050 0.015 0.000 0.949 535 N CB 1.845 40.339 38.487 0.012 0.000 1.204 535 N HN 0.468 nan 8.380 nan 0.000 0.526 536 I N 1.269 121.881 120.570 0.071 0.000 2.644 536 I HA 0.329 4.643 4.170 0.240 0.000 0.291 536 I C -1.354 174.821 176.117 0.098 0.000 1.180 536 I CA -0.630 60.745 61.300 0.124 0.000 1.040 536 I CB 1.915 40.075 38.000 0.267 0.000 1.255 536 I HN 0.182 nan 8.210 nan 0.000 0.422 537 V N 4.337 124.303 119.914 0.088 0.000 2.577 537 V HA 0.822 5.086 4.120 0.240 0.000 0.303 537 V C -0.309 175.843 176.094 0.096 0.000 1.042 537 V CA -0.450 61.873 62.300 0.039 0.000 0.872 537 V CB 1.899 33.703 31.823 -0.033 0.000 0.998 537 V HN 0.870 nan 8.190 nan 0.000 0.423 538 A N 3.773 126.560 122.820 -0.054 0.000 2.408 538 A HA 1.045 5.509 4.320 0.240 0.000 0.295 538 A C -0.475 176.802 177.584 -0.512 0.000 1.040 538 A CA 0.155 52.040 52.037 -0.254 0.000 0.707 538 A CB 1.862 20.577 19.000 -0.476 0.000 1.235 538 A HN 1.828 nan 8.150 nan 0.000 0.418 539 A N 2.048 124.771 122.820 -0.161 0.000 2.536 539 A HA 0.732 5.196 4.320 0.240 0.000 0.293 539 A C -0.590 177.188 177.584 0.323 0.000 1.119 539 A CA -0.352 51.733 52.037 0.080 0.000 0.654 539 A CB 0.398 19.454 19.000 0.093 0.000 1.291 539 A HN 1.815 nan 8.150 nan 0.000 0.439 540 N N 0.254 119.145 118.700 0.318 0.000 2.453 540 N HA 0.082 4.966 4.740 0.240 0.000 0.253 540 N C 0.617 176.209 175.510 0.137 0.000 1.252 540 N CA 0.523 53.690 53.050 0.196 0.000 0.917 540 N CB 0.449 39.014 38.487 0.129 0.000 1.117 540 N HN 0.809 nan 8.380 nan 0.000 0.442 541 E N 0.172 120.421 120.200 0.082 0.000 2.233 541 E HA -0.317 4.177 4.350 0.240 0.000 0.199 541 E C 0.599 177.248 176.600 0.081 0.000 1.004 541 E CA 1.675 58.108 56.400 0.054 0.000 0.819 541 E CB 0.021 29.737 29.700 0.026 0.000 0.738 541 E HN 0.817 nan 8.360 nan 0.000 0.478 542 K N -0.832 119.618 120.400 0.083 0.000 2.367 542 K HA 0.050 4.514 4.320 0.240 0.000 0.194 542 K C 1.711 178.366 176.600 0.092 0.000 1.027 542 K CA -0.000 56.333 56.287 0.077 0.000 1.075 542 K CB 0.332 32.866 32.500 0.057 0.000 0.845 542 K HN -0.000 nan 8.250 nan 0.000 0.529 543 L N 0.960 122.252 121.223 0.116 0.000 2.221 543 L HA 0.087 4.571 4.340 0.240 0.000 0.202 543 L C 2.166 179.104 176.870 0.113 0.000 1.074 543 L CA 1.526 56.432 54.840 0.109 0.000 0.795 543 L CB -0.990 41.138 42.059 0.115 0.000 0.960 543 L HN 0.396 nan 8.230 nan 0.000 0.458 544 H N 1.543 120.635 119.070 0.036 0.000 2.272 544 H HA -0.156 4.543 4.556 0.239 0.000 0.289 544 H C -0.774 174.568 175.328 0.023 0.000 1.100 544 H CA 2.918 58.977 56.048 0.019 0.000 1.209 544 H CB -0.929 28.845 29.762 0.020 0.000 1.348 544 H HN 0.244 nan 8.280 nan 0.000 0.481 545 P HA -0.129 nan 4.420 nan 0.000 0.219 545 P C 1.182 178.483 177.300 0.001 0.000 1.146 545 P CA 1.682 64.811 63.100 0.047 0.000 0.808 545 P CB -0.083 31.662 31.700 0.075 0.000 0.779 546 K N -0.347 120.061 120.400 0.013 0.000 2.021 546 K HA 0.006 4.470 4.320 0.240 0.000 0.205 546 K C 2.333 178.931 176.600 -0.003 0.000 1.047 546 K CA 0.892 57.190 56.287 0.018 0.000 0.943 546 K CB -0.718 31.809 32.500 0.044 0.000 0.725 546 K HN 0.052 nan 8.250 nan 0.000 0.439 547 L N 1.323 122.531 121.223 -0.025 0.000 2.079 547 L HA -0.180 4.304 4.340 0.240 0.000 0.210 547 L C 2.287 179.102 176.870 -0.092 0.000 1.081 547 L CA 1.094 55.911 54.840 -0.038 0.000 0.752 547 L CB -0.425 41.590 42.059 -0.073 0.000 0.896 547 L HN 0.177 nan 8.230 nan 0.000 0.433 548 L N -0.630 120.485 121.223 -0.179 0.000 1.989 548 L HA -0.249 4.236 4.340 0.240 0.000 0.211 548 L C 2.502 179.338 176.870 -0.057 0.000 1.071 548 L CA 1.398 56.141 54.840 -0.163 0.000 0.749 548 L CB -0.355 41.582 42.059 -0.203 0.000 0.890 548 L HN 0.352 nan 8.230 nan 0.000 0.431 549 E N -0.306 119.875 120.200 -0.033 0.000 1.987 549 E HA -0.336 4.158 4.350 0.240 0.000 0.214 549 E C 1.737 178.345 176.600 0.014 0.000 1.012 549 E CA 1.715 58.115 56.400 -0.001 0.000 0.881 549 E CB -0.468 29.238 29.700 0.010 0.000 0.806 549 E HN 0.223 nan 8.360 nan 0.000 0.516 550 L N 1.524 122.762 121.223 0.026 0.000 2.274 550 L HA -0.304 4.180 4.340 0.240 0.000 0.248 550 L C 2.036 178.958 176.870 0.086 0.000 1.118 550 L CA 2.728 57.601 54.840 0.055 0.000 0.837 550 L CB -1.056 41.039 42.059 0.059 0.000 0.973 550 L HN 0.573 nan 8.230 nan 0.000 0.435 551 I N -0.572 120.052 120.570 0.089 0.000 3.334 551 I HA -0.058 4.256 4.170 0.240 0.000 0.282 551 I C 1.367 177.529 176.117 0.075 0.000 1.313 551 I CA 0.707 62.085 61.300 0.130 0.000 1.396 551 I CB -1.320 36.744 38.000 0.107 0.000 1.054 551 I HN 0.620 nan 8.210 nan 0.000 0.495 552 K N 0.000 120.425 120.400 0.041 0.000 2.780 552 K HA 0.000 4.464 4.320 0.240 0.000 0.191 552 K CA 0.000 56.303 56.287 0.026 0.000 0.838 552 K CB 0.000 32.508 32.500 0.014 0.000 1.064 552 K HN 0.000 nan 8.250 nan 0.000 0.543