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 3h6f_1_R DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR SGADTFGS 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.733 174.700 0.055 0.000 1.109 302 T CA 0.000 62.133 62.100 0.054 0.000 1.349 302 T CB 0.000 68.911 68.868 0.071 0.000 0.612 303 I N 2.905 123.511 120.570 0.060 0.000 2.498 303 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 303 I C 0.183 176.348 176.117 0.080 0.000 1.032 303 I CA -1.056 60.284 61.300 0.067 0.000 1.073 303 I CB 1.587 39.626 38.000 0.065 0.000 1.251 303 I HN 0.642 nan 8.210 nan 0.000 0.426 304 V N 2.071 122.038 119.914 0.089 0.000 2.960 304 V HA 1.069 5.189 4.120 -0.000 0.000 0.315 304 V C -0.378 175.786 176.094 0.117 0.000 1.087 304 V CA -0.734 61.629 62.300 0.105 0.000 0.982 304 V CB 1.920 33.805 31.823 0.103 0.000 1.039 304 V HN 0.967 nan 8.190 nan 0.000 0.437 305 A N 3.470 126.372 122.820 0.136 0.000 2.517 305 A HA 0.922 5.242 4.320 -0.000 0.000 0.297 305 A C -1.204 176.487 177.584 0.178 0.000 1.050 305 A CA -0.498 51.628 52.037 0.149 0.000 0.694 305 A CB 1.622 20.703 19.000 0.135 0.000 1.277 305 A HN 2.233 nan 8.150 nan 0.000 0.400 306 L N -1.156 120.192 121.223 0.208 0.000 2.466 306 L HA 0.757 5.097 4.340 -0.000 0.000 0.258 306 L C -0.718 176.323 176.870 0.285 0.000 0.973 306 L CA -0.780 54.220 54.840 0.266 0.000 0.826 306 L CB 1.622 43.892 42.059 0.352 0.000 1.372 306 L HN 0.490 nan 8.230 nan 0.000 0.409 307 K N 1.821 122.390 120.400 0.282 0.000 2.205 307 K HA 0.570 4.890 4.320 -0.000 0.000 0.279 307 K C -1.309 175.483 176.600 0.319 0.000 1.027 307 K CA -0.423 55.985 56.287 0.202 0.000 0.932 307 K CB 1.031 33.612 32.500 0.134 0.000 1.032 307 K HN 0.720 nan 8.250 nan 0.000 0.466 308 Y N -0.103 120.296 120.300 0.164 0.000 2.633 308 Y HA 0.533 5.083 4.550 -0.000 0.000 0.339 308 Y C -2.902 173.045 175.900 0.078 0.000 1.045 308 Y CA -3.756 54.401 58.100 0.095 0.000 1.098 308 Y CB 0.327 38.828 38.460 0.069 0.000 1.296 308 Y HN 0.384 nan 8.280 nan 0.000 0.494 309 P HA 0.235 nan 4.420 nan 0.000 0.263 309 P C 0.532 177.933 177.300 0.168 0.000 1.247 309 P CA 2.015 65.204 63.100 0.148 0.000 0.876 309 P CB 0.345 32.129 31.700 0.139 0.000 0.928 310 G N 2.196 111.003 108.800 0.011 0.000 2.184 310 G HA2 0.062 4.022 3.960 -0.000 0.000 0.206 310 G HA3 0.062 4.022 3.960 -0.000 0.000 0.206 310 G C 0.315 175.159 174.900 -0.093 0.000 0.995 310 G CA -0.329 44.801 45.100 0.050 0.000 0.651 310 G HN 0.908 nan 8.290 nan 0.000 0.511 311 G N -2.129 106.313 108.800 -0.597 0.000 2.364 311 G HA2 0.639 4.599 3.960 -0.000 0.000 0.286 311 G HA3 0.639 4.599 3.960 -0.000 0.000 0.286 311 G C -1.549 172.907 174.900 -0.740 0.000 1.241 311 G CA 0.463 45.201 45.100 -0.603 0.000 0.887 311 G HN 1.570 nan 8.290 nan 0.000 0.484 312 V N -1.058 118.669 119.914 -0.313 0.000 3.049 312 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 312 V C -1.255 174.987 176.094 0.247 0.000 1.148 312 V CA -0.489 61.816 62.300 0.009 0.000 0.990 312 V CB 1.913 33.775 31.823 0.065 0.000 1.039 312 V HN 1.611 nan 8.190 nan 0.000 0.430 313 V N 7.032 127.120 119.914 0.290 0.000 2.789 313 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 313 V C -0.846 175.358 176.094 0.184 0.000 1.073 313 V CA -0.501 61.950 62.300 0.250 0.000 0.921 313 V CB 1.892 33.867 31.823 0.253 0.000 1.009 313 V HN 1.033 nan 8.190 nan 0.000 0.426 314 M N 6.196 125.884 119.600 0.146 0.000 2.327 314 M HA 0.889 5.369 4.480 -0.000 0.000 0.298 314 M C -1.051 175.307 176.300 0.097 0.000 1.065 314 M CA -0.348 55.027 55.300 0.125 0.000 0.916 314 M CB 1.863 34.539 32.600 0.127 0.000 1.630 314 M HN 0.956 nan 8.290 nan 0.000 0.442 315 A N 2.925 125.799 122.820 0.090 0.000 2.475 315 A HA 0.966 5.286 4.320 -0.000 0.000 0.301 315 A C -0.869 176.755 177.584 0.066 0.000 1.059 315 A CA -0.493 51.587 52.037 0.071 0.000 0.710 315 A CB 1.889 20.934 19.000 0.075 0.000 1.288 315 A HN 0.956 nan 8.150 nan 0.000 0.408 316 G N 0.912 109.742 108.800 0.050 0.000 2.620 316 G HA2 0.566 4.526 3.960 -0.000 0.000 0.301 316 G HA3 0.566 4.526 3.960 -0.000 0.000 0.301 316 G C -0.862 174.063 174.900 0.041 0.000 1.347 316 G CA -0.294 44.833 45.100 0.045 0.000 0.971 316 G HN 0.898 nan 8.290 nan 0.000 0.488 317 D N -0.048 120.377 120.400 0.041 0.000 2.393 317 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 317 D C 0.161 176.473 176.300 0.020 0.000 1.275 317 D CA -0.415 53.605 54.000 0.033 0.000 0.979 317 D CB 1.177 41.993 40.800 0.027 0.000 1.101 317 D HN 0.230 nan 8.370 nan 0.000 0.505 318 R N -0.621 119.883 120.500 0.008 0.000 2.508 318 R HA 0.172 4.512 4.340 -0.000 0.000 0.300 318 R C 0.613 176.911 176.300 -0.003 0.000 0.970 318 R CA -0.419 55.681 56.100 0.000 0.000 1.102 318 R CB -0.084 30.208 30.300 -0.014 0.000 1.246 318 R HN 0.485 nan 8.270 nan 0.000 0.539 319 R N 1.361 121.860 120.500 -0.003 0.000 2.532 319 R HA 0.359 4.699 4.340 -0.000 0.000 0.272 319 R C -0.600 175.703 176.300 0.005 0.000 1.032 319 R CA -0.052 56.045 56.100 -0.005 0.000 1.089 319 R CB 1.008 31.301 30.300 -0.012 0.000 1.098 319 R HN 0.088 nan 8.270 nan 0.000 0.526 320 S N 0.571 116.273 115.700 0.003 0.000 2.546 320 S HA 0.470 4.940 4.470 -0.000 0.000 0.272 320 S C -1.017 173.585 174.600 0.003 0.000 1.140 320 S CA -0.766 57.438 58.200 0.008 0.000 0.920 320 S CB 1.873 65.081 63.200 0.013 0.000 1.083 320 S HN 0.725 nan 8.310 nan 0.000 0.476 321 T N -0.260 114.296 114.554 0.004 0.000 2.907 321 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 321 T C -0.932 173.770 174.700 0.003 0.000 1.043 321 T CA -0.672 61.428 62.100 0.001 0.000 1.003 321 T CB 1.822 70.691 68.868 0.000 0.000 1.084 321 T HN 0.600 nan 8.240 nan 0.000 0.483 322 Q N 0.794 120.595 119.800 0.001 0.000 2.607 322 Q HA 0.546 4.886 4.340 -0.000 0.000 0.247 322 Q C 0.808 176.808 176.000 0.001 0.000 1.033 322 Q CA 0.910 56.714 55.803 0.002 0.000 0.769 322 Q CB 0.229 28.968 28.738 0.002 0.000 1.169 322 Q HN 1.352 nan 8.270 nan 0.000 0.508 323 G N 2.761 111.562 108.800 0.002 0.000 2.559 323 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.282 323 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.282 323 G C 0.667 175.567 174.900 0.000 0.000 1.177 323 G CA 0.276 45.377 45.100 0.001 0.000 0.960 323 G HN 0.537 nan 8.290 nan 0.000 0.540 324 N N 0.843 119.542 118.700 -0.001 0.000 2.392 324 N HA 0.218 4.958 4.740 -0.000 0.000 0.177 324 N C 1.079 176.586 175.510 -0.005 0.000 1.066 324 N CA 0.400 53.448 53.050 -0.003 0.000 0.895 324 N CB -0.025 38.459 38.487 -0.004 0.000 0.988 324 N HN 0.558 nan 8.380 nan 0.000 0.457 325 M N 0.960 120.557 119.600 -0.004 0.000 2.200 325 M HA 0.228 4.708 4.480 -0.000 0.000 0.355 325 M C 0.017 176.313 176.300 -0.006 0.000 1.283 325 M CA -0.043 55.253 55.300 -0.006 0.000 1.124 325 M CB 1.333 33.930 32.600 -0.004 0.000 1.625 325 M HN -0.170 nan 8.290 nan 0.000 0.463 326 I N 2.592 123.156 120.570 -0.009 0.000 2.436 326 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 326 I C 1.089 177.202 176.117 -0.007 0.000 1.083 326 I CA 0.124 61.418 61.300 -0.010 0.000 1.372 326 I CB 0.812 38.803 38.000 -0.016 0.000 1.408 326 I HN 0.854 nan 8.210 nan 0.000 0.516 327 S N 3.503 119.201 115.700 -0.004 0.000 2.502 327 S HA 0.303 4.773 4.470 -0.000 0.000 0.215 327 S C 0.656 175.256 174.600 0.001 0.000 1.009 327 S CA -0.049 58.151 58.200 -0.001 0.000 0.908 327 S CB 0.597 63.799 63.200 0.003 0.000 0.801 327 S HN 0.691 nan 8.310 nan 0.000 0.505 328 G N 0.022 108.821 108.800 -0.001 0.000 2.706 328 G HA2 0.624 4.584 3.960 -0.000 0.000 0.297 328 G HA3 0.624 4.584 3.960 -0.000 0.000 0.297 328 G C -0.371 174.525 174.900 -0.007 0.000 1.403 328 G CA -0.915 44.185 45.100 0.001 0.000 0.954 328 G HN 0.110 nan 8.290 nan 0.000 0.500 329 R N -0.219 120.274 120.500 -0.011 0.000 2.521 329 R HA 0.197 4.537 4.340 -0.000 0.000 0.289 329 R C -0.148 176.138 176.300 -0.025 0.000 0.936 329 R CA 0.095 56.180 56.100 -0.024 0.000 1.089 329 R CB 1.203 31.482 30.300 -0.034 0.000 1.348 329 R HN 0.493 nan 8.270 nan 0.000 0.536 330 D N 0.183 120.578 120.400 -0.009 0.000 2.535 330 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 330 D C -0.664 175.644 176.300 0.013 0.000 1.238 330 D CA -0.018 53.981 54.000 -0.002 0.000 0.824 330 D CB 1.214 42.016 40.800 0.005 0.000 1.045 330 D HN -0.174 nan 8.370 nan 0.000 0.500 331 V N 1.794 121.718 119.914 0.016 0.000 2.458 331 V HA 0.009 4.129 4.120 -0.000 0.000 0.287 331 V C 0.745 176.855 176.094 0.026 0.000 1.009 331 V CA 0.141 62.461 62.300 0.033 0.000 1.091 331 V CB 0.272 32.115 31.823 0.034 0.000 0.960 331 V HN 0.158 nan 8.190 nan 0.000 0.476 332 R N 4.652 125.175 120.500 0.038 0.000 2.221 332 R HA 0.322 4.662 4.340 -0.000 0.000 0.327 332 R C 0.671 176.975 176.300 0.007 0.000 1.033 332 R CA -0.353 55.718 56.100 -0.048 0.000 0.887 332 R CB 0.554 30.779 30.300 -0.125 0.000 1.057 332 R HN 0.688 nan 8.270 nan 0.000 0.455 333 K N 2.263 122.643 120.400 -0.033 0.000 2.380 333 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 333 K C -0.350 176.288 176.600 0.063 0.000 1.070 333 K CA 0.073 56.403 56.287 0.072 0.000 1.040 333 K CB 1.299 33.834 32.500 0.058 0.000 0.903 333 K HN 0.257 nan 8.250 nan 0.000 0.549 334 V N 1.966 121.810 119.914 -0.117 0.000 2.417 334 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 334 V C -1.143 174.786 176.094 -0.274 0.000 1.024 334 V CA -0.720 61.542 62.300 -0.064 0.000 0.861 334 V CB 0.647 32.454 31.823 -0.026 0.000 0.985 334 V HN 0.054 nan 8.190 nan 0.000 0.436 335 Y N 3.411 123.771 120.300 0.100 0.000 2.457 335 Y HA 0.563 5.112 4.550 -0.000 0.000 0.343 335 Y C 0.174 176.140 175.900 0.110 0.000 0.994 335 Y CA -0.812 57.346 58.100 0.097 0.000 1.031 335 Y CB 1.874 40.394 38.460 0.101 0.000 1.246 335 Y HN 0.467 nan 8.280 nan 0.000 0.449 336 I N 2.588 123.300 120.570 0.236 0.000 2.533 336 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 336 I C 1.001 177.230 176.117 0.187 0.000 1.109 336 I CA 0.548 61.953 61.300 0.174 0.000 1.412 336 I CB 1.014 39.078 38.000 0.107 0.000 1.396 336 I HN 0.874 nan 8.210 nan 0.000 0.543 337 T N 0.142 114.805 114.554 0.182 0.000 3.015 337 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 337 T C 0.133 174.868 174.700 0.059 0.000 1.057 337 T CA -0.040 62.148 62.100 0.146 0.000 1.066 337 T CB 0.097 69.115 68.868 0.251 0.000 0.959 337 T HN 0.740 nan 8.240 nan 0.000 0.488 338 D N -0.382 120.061 120.400 0.071 0.000 2.779 338 D HA 0.142 4.782 4.640 -0.000 0.000 0.331 338 D C -0.430 175.884 176.300 0.024 0.000 1.331 338 D CA -0.549 53.477 54.000 0.043 0.000 0.866 338 D CB 0.285 41.108 40.800 0.039 0.000 1.409 338 D HN -0.202 nan 8.370 nan 0.000 0.486 339 D N -1.049 119.340 120.400 -0.019 0.000 2.221 339 D HA -0.131 4.508 4.640 -0.000 0.000 0.204 339 D C 0.329 176.341 176.300 -0.480 0.000 0.982 339 D CA 1.474 55.337 54.000 -0.229 0.000 0.857 339 D CB 0.151 40.799 40.800 -0.253 0.000 0.934 339 D HN 0.358 nan 8.370 nan 0.000 0.475 340 Y N -0.607 119.762 120.300 0.115 0.000 2.707 340 Y HA 0.152 4.702 4.550 -0.000 0.000 0.249 340 Y C 0.451 176.482 175.900 0.218 0.000 1.166 340 Y CA -0.363 57.833 58.100 0.161 0.000 1.184 340 Y CB 0.771 39.349 38.460 0.197 0.000 1.240 340 Y HN -0.195 nan 8.280 nan 0.000 0.547 341 T N -1.738 112.984 114.554 0.280 0.000 2.883 341 T HA 0.927 5.277 4.350 -0.000 0.000 0.301 341 T C -0.774 174.075 174.700 0.248 0.000 1.158 341 T CA -0.848 61.438 62.100 0.310 0.000 1.007 341 T CB 2.286 71.373 68.868 0.364 0.000 1.186 341 T HN 0.075 nan 8.240 nan 0.000 0.499 342 A N 1.390 124.369 122.820 0.265 0.000 2.549 342 A HA 0.912 5.232 4.320 -0.000 0.000 0.297 342 A C -0.147 177.591 177.584 0.255 0.000 1.061 342 A CA -0.776 51.404 52.037 0.238 0.000 0.690 342 A CB 1.571 20.681 19.000 0.183 0.000 1.287 342 A HN 1.539 nan 8.150 nan 0.000 0.402 343 T N -0.995 113.718 114.554 0.264 0.000 2.887 343 T HA 0.830 5.180 4.350 -0.000 0.000 0.288 343 T C -0.058 174.769 174.700 0.212 0.000 1.021 343 T CA -0.215 62.030 62.100 0.241 0.000 1.000 343 T CB 1.918 70.955 68.868 0.283 0.000 1.034 343 T HN 1.789 nan 8.240 nan 0.000 0.467 344 G N 1.660 110.549 108.800 0.149 0.000 2.687 344 G HA2 0.652 4.612 3.960 -0.000 0.000 0.301 344 G HA3 0.652 4.612 3.960 -0.000 0.000 0.301 344 G C -1.184 173.746 174.900 0.051 0.000 1.416 344 G CA -0.837 44.331 45.100 0.114 0.000 1.005 344 G HN 0.858 nan 8.290 nan 0.000 0.509 345 I N 1.798 122.390 120.570 0.038 0.000 2.436 345 I HA 0.395 4.564 4.170 -0.000 0.000 0.289 345 I C 0.429 176.545 176.117 -0.002 0.000 1.010 345 I CA -1.004 60.272 61.300 -0.040 0.000 1.098 345 I CB 2.298 40.233 38.000 -0.107 0.000 1.266 345 I HN 0.589 nan 8.210 nan 0.000 0.434 346 A N 5.422 128.234 122.820 -0.013 0.000 3.056 346 A HA 0.668 4.988 4.320 -0.000 0.000 0.274 346 A C 0.467 178.048 177.584 -0.005 0.000 1.661 346 A CA -0.014 52.026 52.037 0.005 0.000 1.363 346 A CB -0.616 18.391 19.000 0.011 0.000 1.139 346 A HN 0.962 nan 8.150 nan 0.000 0.598 347 G N -0.328 108.474 108.800 0.002 0.000 2.947 347 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 347 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 347 G C 0.077 174.989 174.900 0.020 0.000 1.243 347 G CA 0.261 45.362 45.100 0.001 0.000 0.802 347 G HN 0.737 nan 8.290 nan 0.000 0.560 348 T N -1.721 112.845 114.554 0.021 0.000 2.748 348 T HA 0.457 4.807 4.350 -0.000 0.000 0.304 348 T C 1.824 176.557 174.700 0.055 0.000 1.041 348 T CA 0.880 62.999 62.100 0.032 0.000 1.033 348 T CB 1.181 70.064 68.868 0.025 0.000 0.995 348 T HN 1.357 nan 8.240 nan 0.000 0.536 349 A N 1.111 123.969 122.820 0.062 0.000 1.940 349 A HA 0.152 4.471 4.320 -0.000 0.000 0.219 349 A C 2.655 180.291 177.584 0.087 0.000 1.176 349 A CA 1.889 53.983 52.037 0.095 0.000 0.631 349 A CB -1.542 17.508 19.000 0.083 0.000 0.814 349 A HN 1.235 nan 8.150 nan 0.000 0.446 350 A N -0.672 122.180 122.820 0.053 0.000 1.898 350 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 350 A C 2.219 179.826 177.584 0.039 0.000 1.181 350 A CA 1.660 53.718 52.037 0.035 0.000 0.620 350 A CB -0.889 18.126 19.000 0.025 0.000 0.819 350 A HN 0.378 nan 8.150 nan 0.000 0.442 351 V N -0.031 119.910 119.914 0.045 0.000 2.343 351 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 351 V C 3.047 179.190 176.094 0.082 0.000 1.051 351 V CA 1.918 64.250 62.300 0.052 0.000 1.036 351 V CB -1.236 30.598 31.823 0.018 0.000 0.654 351 V HN 0.611 nan 8.190 nan 0.000 0.451 352 A N -0.577 122.296 122.820 0.089 0.000 1.877 352 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 352 A C 2.463 180.109 177.584 0.102 0.000 1.186 352 A CA 2.160 54.288 52.037 0.150 0.000 0.620 352 A CB -0.783 18.354 19.000 0.228 0.000 0.822 352 A HN 0.313 nan 8.150 nan 0.000 0.443 353 V N -0.038 119.857 119.914 -0.032 0.000 2.379 353 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 353 V C 2.439 178.412 176.094 -0.202 0.000 1.044 353 V CA 2.368 64.447 62.300 -0.369 0.000 1.036 353 V CB -0.548 31.082 31.823 -0.321 0.000 0.664 353 V HN 0.546 nan 8.190 nan 0.000 0.453 354 E N -0.497 119.669 120.200 -0.056 0.000 2.110 354 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 354 E C 1.901 178.511 176.600 0.016 0.000 0.988 354 E CA 1.501 57.888 56.400 -0.021 0.000 0.804 354 E CB -0.432 29.274 29.700 0.010 0.000 0.745 354 E HN 0.704 nan 8.360 nan 0.000 0.458 355 F N 1.262 121.174 119.950 -0.064 0.000 2.128 355 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 355 F C 2.288 178.084 175.800 -0.007 0.000 1.100 355 F CA 1.365 59.339 58.000 -0.043 0.000 1.260 355 F CB -0.280 38.690 39.000 -0.050 0.000 1.009 355 F HN -0.003 nan 8.300 nan 0.000 0.476 356 A N 0.391 123.313 122.820 0.170 0.000 1.908 356 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 356 A C 2.333 179.925 177.584 0.012 0.000 1.181 356 A CA 1.893 54.007 52.037 0.129 0.000 0.627 356 A CB -0.886 18.158 19.000 0.073 0.000 0.818 356 A HN 0.459 nan 8.150 nan 0.000 0.445 357 R N -0.916 119.535 120.500 -0.082 0.000 2.070 357 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 357 R C 2.087 178.336 176.300 -0.085 0.000 1.137 357 R CA 1.758 57.804 56.100 -0.090 0.000 0.945 357 R CB -0.450 29.785 30.300 -0.110 0.000 0.845 357 R HN 0.430 nan 8.270 nan 0.000 0.430 358 L N 0.063 121.215 121.223 -0.119 0.000 2.083 358 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 358 L C 2.029 178.821 176.870 -0.131 0.000 1.083 358 L CA 1.672 56.422 54.840 -0.149 0.000 0.752 358 L CB -0.618 41.316 42.059 -0.207 0.000 0.899 358 L HN 0.256 nan 8.230 nan 0.000 0.433 359 Y N -0.107 120.018 120.300 -0.292 0.000 2.263 359 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 359 Y C 2.372 178.210 175.900 -0.102 0.000 1.130 359 Y CA 1.093 59.055 58.100 -0.230 0.000 1.179 359 Y CB -0.602 37.712 38.460 -0.243 0.000 0.998 359 Y HN 0.225 nan 8.280 nan 0.000 0.532 360 A N -0.785 121.974 122.820 -0.102 0.000 1.933 360 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 360 A C 2.313 179.825 177.584 -0.119 0.000 1.175 360 A CA 1.917 53.877 52.037 -0.127 0.000 0.628 360 A CB -1.228 17.753 19.000 -0.032 0.000 0.814 360 A HN 0.300 nan 8.150 nan 0.000 0.444 361 V N -0.157 119.701 119.914 -0.094 0.000 2.427 361 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 361 V C 2.443 178.506 176.094 -0.052 0.000 1.051 361 V CA 2.008 64.270 62.300 -0.063 0.000 1.048 361 V CB -0.574 31.206 31.823 -0.073 0.000 0.666 361 V HN 0.616 nan 8.190 nan 0.000 0.456 362 E N -0.094 120.040 120.200 -0.109 0.000 2.152 362 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 362 E C 2.212 178.789 176.600 -0.039 0.000 0.983 362 E CA 0.930 57.286 56.400 -0.074 0.000 0.818 362 E CB 0.019 29.659 29.700 -0.099 0.000 0.758 362 E HN 0.540 nan 8.360 nan 0.000 0.467 363 L N 0.235 121.353 121.223 -0.174 0.000 2.072 363 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 363 L C 2.493 179.369 176.870 0.011 0.000 1.079 363 L CA 1.061 55.816 54.840 -0.142 0.000 0.752 363 L CB -0.257 41.634 42.059 -0.281 0.000 0.906 363 L HN 0.093 nan 8.230 nan 0.000 0.436 364 E N -1.032 119.172 120.200 0.007 0.000 2.285 364 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 364 E C 2.130 178.776 176.600 0.076 0.000 0.997 364 E CA 0.294 56.718 56.400 0.040 0.000 0.845 364 E CB 0.121 29.832 29.700 0.019 0.000 0.782 364 E HN 0.437 nan 8.360 nan 0.000 0.491 365 H N -0.708 118.363 119.070 0.001 0.000 2.326 365 H HA -0.183 4.373 4.556 0.000 0.000 0.301 365 H C 1.837 177.184 175.328 0.033 0.000 1.081 365 H CA 1.772 57.824 56.048 0.007 0.000 1.334 365 H CB -0.120 29.642 29.762 0.001 0.000 1.385 365 H HN 0.296 nan 8.280 nan 0.000 0.504 366 Y N 1.706 122.000 120.300 -0.011 0.000 2.181 366 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 366 Y C 2.764 178.618 175.900 -0.077 0.000 1.146 366 Y CA 2.101 60.167 58.100 -0.057 0.000 1.164 366 Y CB -0.247 38.203 38.460 -0.015 0.000 0.982 366 Y HN 0.302 nan 8.280 nan 0.000 0.515 367 E N 0.097 120.337 120.200 0.066 0.000 2.077 367 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 367 E C 2.028 178.570 176.600 -0.097 0.000 0.989 367 E CA 1.478 57.882 56.400 0.007 0.000 0.800 367 E CB -0.039 29.700 29.700 0.066 0.000 0.746 367 E HN 0.498 nan 8.360 nan 0.000 0.452 368 K N 0.005 120.336 120.400 -0.114 0.000 2.097 368 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 368 K C 2.241 178.729 176.600 -0.188 0.000 1.050 368 K CA 0.787 56.997 56.287 -0.129 0.000 0.938 368 K CB 0.027 32.458 32.500 -0.115 0.000 0.718 368 K HN 0.206 nan 8.250 nan 0.000 0.442 369 L N 0.781 121.832 121.223 -0.286 0.000 2.095 369 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 369 L C 1.786 178.482 176.870 -0.290 0.000 1.080 369 L CA 0.981 55.641 54.840 -0.300 0.000 0.759 369 L CB -0.036 41.799 42.059 -0.374 0.000 0.914 369 L HN 0.118 nan 8.230 nan 0.000 0.439 370 E N -0.639 119.318 120.200 -0.404 0.000 2.476 370 E HA 0.120 4.470 4.350 -0.000 0.000 0.199 370 E C 1.567 178.042 176.600 -0.208 0.000 1.021 370 E CA 0.764 56.943 56.400 -0.368 0.000 0.907 370 E CB 0.816 30.124 29.700 -0.654 0.000 0.974 370 E HN 0.439 nan 8.360 nan 0.000 0.489 371 G N 1.242 109.947 108.800 -0.159 0.000 2.304 371 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 371 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 371 G C 0.563 175.447 174.900 -0.026 0.000 1.014 371 G CA 0.654 45.708 45.100 -0.076 0.000 0.619 371 G HN 0.331 nan 8.290 nan 0.000 0.525 372 V N -2.174 117.732 119.914 -0.013 0.000 2.914 372 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 372 V C -2.294 173.896 176.094 0.161 0.000 1.084 372 V CA -2.161 60.182 62.300 0.072 0.000 0.963 372 V CB 2.262 34.133 31.823 0.079 0.000 1.025 372 V HN 0.186 nan 8.190 nan 0.000 0.432 373 P HA 0.371 nan 4.420 nan 0.000 0.276 373 P C -0.269 177.164 177.300 0.221 0.000 1.252 373 P CA -0.495 62.742 63.100 0.228 0.000 0.802 373 P CB 1.092 32.901 31.700 0.181 0.000 1.035 374 L N 0.692 121.955 121.223 0.066 0.000 2.482 374 L HA 0.101 4.441 4.340 -0.000 0.000 0.273 374 L C 1.662 178.516 176.870 -0.027 0.000 1.228 374 L CA 0.125 54.864 54.840 -0.168 0.000 0.827 374 L CB -0.101 41.716 42.059 -0.402 0.000 1.099 374 L HN 0.520 nan 8.230 nan 0.000 0.494 375 T N -1.755 112.770 114.554 -0.049 0.000 2.766 375 T HA 0.028 4.378 4.350 -0.000 0.000 0.295 375 T C 0.916 175.625 174.700 0.015 0.000 1.024 375 T CA -0.273 61.843 62.100 0.027 0.000 1.018 375 T CB 0.415 69.278 68.868 -0.009 0.000 1.002 375 T HN 0.413 nan 8.240 nan 0.000 0.532 376 F N 1.447 121.393 119.950 -0.006 0.000 2.126 376 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 376 F C 2.659 178.418 175.800 -0.068 0.000 1.096 376 F CA 1.748 59.737 58.000 -0.019 0.000 1.255 376 F CB -1.046 37.943 39.000 -0.019 0.000 0.997 376 F HN 0.760 nan 8.300 nan 0.000 0.479 377 A N -0.111 122.643 122.820 -0.109 0.000 1.933 377 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 377 A C 2.487 179.892 177.584 -0.299 0.000 1.175 377 A CA 1.661 53.571 52.037 -0.212 0.000 0.628 377 A CB -1.726 17.219 19.000 -0.092 0.000 0.814 377 A HN 0.483 nan 8.150 nan 0.000 0.444 378 G N -0.499 108.157 108.800 -0.240 0.000 2.421 378 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 378 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 378 G C 1.651 176.385 174.900 -0.277 0.000 1.143 378 G CA 0.945 45.894 45.100 -0.252 0.000 0.784 378 G HN 0.577 nan 8.290 nan 0.000 0.541 379 K N -0.095 120.114 120.400 -0.318 0.000 2.057 379 K HA 0.082 4.402 4.320 -0.000 0.000 0.206 379 K C 2.366 178.844 176.600 -0.204 0.000 1.050 379 K CA 0.806 56.946 56.287 -0.246 0.000 0.935 379 K CB -0.182 32.133 32.500 -0.308 0.000 0.715 379 K HN 0.320 nan 8.250 nan 0.000 0.439 380 I N 1.273 121.578 120.570 -0.441 0.000 2.252 380 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 380 I C 2.218 178.123 176.117 -0.353 0.000 1.102 380 I CA 0.891 61.937 61.300 -0.422 0.000 1.385 380 I CB -0.341 37.249 38.000 -0.684 0.000 1.064 380 I HN 0.173 nan 8.210 nan 0.000 0.414 381 N N 1.216 119.692 118.700 -0.373 0.000 2.069 381 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 381 N C 1.973 177.414 175.510 -0.115 0.000 1.031 381 N CA 1.498 54.392 53.050 -0.261 0.000 0.852 381 N CB -0.006 38.351 38.487 -0.217 0.000 1.018 381 N HN 0.107 nan 8.380 nan 0.000 0.423 382 R N -0.145 120.306 120.500 -0.082 0.000 2.115 382 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 382 R C 1.950 178.279 176.300 0.048 0.000 1.111 382 R CA 0.524 56.621 56.100 -0.005 0.000 0.976 382 R CB -0.883 29.416 30.300 -0.001 0.000 0.870 382 R HN 0.305 nan 8.270 nan 0.000 0.445 383 L N 0.999 122.251 121.223 0.049 0.000 2.056 383 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 383 L C 2.280 179.124 176.870 -0.042 0.000 1.078 383 L CA 1.840 56.613 54.840 -0.112 0.000 0.749 383 L CB -0.700 41.227 42.059 -0.220 0.000 0.901 383 L HN 0.114 nan 8.230 nan 0.000 0.433 384 A N -0.496 122.388 122.820 0.106 0.000 1.933 384 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 384 A C 2.258 179.913 177.584 0.117 0.000 1.175 384 A CA 2.004 54.191 52.037 0.249 0.000 0.628 384 A CB -0.827 18.329 19.000 0.261 0.000 0.814 384 A HN 0.501 nan 8.150 nan 0.000 0.444 385 I N -1.283 119.318 120.570 0.051 0.000 2.315 385 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 385 I C 2.691 178.813 176.117 0.009 0.000 1.117 385 I CA 1.363 62.682 61.300 0.032 0.000 1.404 385 I CB -0.182 37.827 38.000 0.014 0.000 1.071 385 I HN 0.367 nan 8.210 nan 0.000 0.419 386 M N -0.098 119.489 119.600 -0.022 0.000 2.175 386 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 386 M C 2.238 178.540 176.300 0.004 0.000 1.063 386 M CA 1.449 56.715 55.300 -0.056 0.000 1.119 386 M CB 0.117 32.617 32.600 -0.168 0.000 1.377 386 M HN 0.052 nan 8.290 nan 0.000 0.415 387 V N -0.002 119.906 119.914 -0.010 0.000 2.379 387 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 387 V C 2.160 178.251 176.094 -0.004 0.000 1.044 387 V CA 1.677 63.947 62.300 -0.050 0.000 1.036 387 V CB -0.689 30.891 31.823 -0.405 0.000 0.664 387 V HN 0.445 nan 8.190 nan 0.000 0.453 388 R N 0.092 120.611 120.500 0.031 0.000 2.148 388 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 388 R C 2.362 178.683 176.300 0.034 0.000 1.088 388 R CA 1.154 57.285 56.100 0.052 0.000 0.985 388 R CB -0.542 29.806 30.300 0.080 0.000 0.880 388 R HN 0.587 nan 8.270 nan 0.000 0.451 389 G N 0.784 109.599 108.800 0.025 0.000 2.421 389 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 389 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 389 G C 1.173 176.084 174.900 0.018 0.000 1.143 389 G CA 0.206 45.315 45.100 0.016 0.000 0.784 389 G HN 0.218 nan 8.290 nan 0.000 0.541 390 N N 0.031 118.749 118.700 0.030 0.000 2.494 390 N HA 0.021 4.761 4.740 -0.000 0.000 0.182 390 N C 0.176 175.699 175.510 0.022 0.000 1.076 390 N CA 0.175 53.247 53.050 0.036 0.000 0.908 390 N CB 0.122 38.656 38.487 0.078 0.000 0.967 390 N HN 0.107 nan 8.380 nan 0.000 0.449 391 L N 1.251 122.485 121.223 0.018 0.000 2.399 391 L HA 0.348 4.688 4.340 -0.000 0.000 0.257 391 L C 0.299 177.178 176.870 0.014 0.000 1.236 391 L CA -0.358 54.490 54.840 0.014 0.000 1.144 391 L CB -0.545 41.525 42.059 0.018 0.000 1.379 391 L HN -0.037 nan 8.230 nan 0.000 0.414 400 A N 4.508 127.285 122.820 -0.071 0.000 2.309 400 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 400 A C -0.988 176.497 177.584 -0.166 0.000 1.165 400 A CA -0.373 51.610 52.037 -0.091 0.000 0.821 400 A CB 0.386 19.340 19.000 -0.078 0.000 1.102 400 A HN 0.644 nan 8.150 nan 0.000 0.500 401 L N 4.305 125.447 121.223 -0.134 0.000 2.289 401 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 401 L C -1.829 174.935 176.870 -0.176 0.000 1.049 401 L CA -1.749 52.990 54.840 -0.168 0.000 0.804 401 L CB 1.342 43.390 42.059 -0.019 0.000 1.195 401 L HN 0.547 nan 8.230 nan 0.000 0.428 402 P HA 0.170 nan 4.420 nan 0.000 0.274 402 P C -1.219 176.138 177.300 0.094 0.000 1.231 402 P CA -0.489 62.481 63.100 -0.217 0.000 0.790 402 P CB 1.805 33.211 31.700 -0.490 0.000 0.951 403 L N 2.986 124.267 121.223 0.096 0.000 2.349 403 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 403 L C -1.081 175.894 176.870 0.175 0.000 0.996 403 L CA -0.870 54.065 54.840 0.158 0.000 0.825 403 L CB 1.214 43.343 42.059 0.115 0.000 1.243 403 L HN 0.249 nan 8.230 nan 0.000 0.412 404 L N 5.130 126.485 121.223 0.220 0.000 2.322 404 L HA 0.937 5.277 4.340 -0.000 0.000 0.281 404 L C -0.629 176.390 176.870 0.249 0.000 1.014 404 L CA -0.040 54.943 54.840 0.240 0.000 0.815 404 L CB 1.589 43.806 42.059 0.263 0.000 1.247 404 L HN 0.767 nan 8.230 nan 0.000 0.421 405 A N 3.404 126.373 122.820 0.248 0.000 2.342 405 A HA 0.937 5.257 4.320 -0.000 0.000 0.323 405 A C -0.201 177.552 177.584 0.283 0.000 1.125 405 A CA 0.160 52.334 52.037 0.227 0.000 0.785 405 A CB 1.207 20.319 19.000 0.186 0.000 1.221 405 A HN 0.965 nan 8.150 nan 0.000 0.463 406 G N -0.592 108.356 108.800 0.245 0.000 2.687 406 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 406 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 406 G C -2.088 172.868 174.900 0.092 0.000 1.420 406 G CA -0.428 44.842 45.100 0.283 0.000 0.796 406 G HN 0.972 nan 8.290 nan 0.000 0.485 407 Y N 0.639 120.933 120.300 -0.010 0.000 2.354 407 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 407 Y C -1.242 174.526 175.900 -0.220 0.000 1.011 407 Y CA -0.938 57.097 58.100 -0.108 0.000 1.099 407 Y CB 2.287 40.803 38.460 0.092 0.000 1.179 407 Y HN 0.479 nan 8.280 nan 0.000 0.442 408 D N 5.747 125.713 120.400 -0.722 0.000 2.393 408 D HA 0.061 4.701 4.640 -0.000 0.000 0.232 408 D C 0.789 176.775 176.300 -0.523 0.000 1.192 408 D CA 0.129 53.836 54.000 -0.488 0.000 0.882 408 D CB 0.811 41.355 40.800 -0.426 0.000 1.038 408 D HN 0.740 nan 8.370 nan 0.000 0.499 409 I N 3.560 123.872 120.570 -0.431 0.000 2.700 409 I HA -0.167 4.003 4.170 -0.000 0.000 0.261 409 I C 0.987 176.840 176.117 -0.441 0.000 1.219 409 I CA 1.453 62.484 61.300 -0.449 0.000 1.463 409 I CB -0.178 37.371 38.000 -0.752 0.000 1.092 409 I HN 0.460 nan 8.210 nan 0.000 0.452 410 H N -0.146 118.840 119.070 -0.140 0.000 2.517 410 H HA 0.521 5.077 4.556 -0.000 0.000 0.282 410 H C 0.750 176.021 175.328 -0.095 0.000 1.023 410 H CA 0.146 56.142 56.048 -0.086 0.000 1.169 410 H CB 0.023 29.755 29.762 -0.049 0.000 1.454 410 H HN 0.293 nan 8.280 nan 0.000 0.556 411 A N 0.692 123.461 122.820 -0.084 0.000 2.354 411 A HA 0.227 4.547 4.320 -0.000 0.000 0.269 411 A C 1.530 179.069 177.584 -0.075 0.000 1.109 411 A CA -0.025 51.951 52.037 -0.101 0.000 0.800 411 A CB 0.444 19.320 19.000 -0.205 0.000 1.045 411 A HN 0.473 nan 8.150 nan 0.000 0.489 412 S N 1.233 116.905 115.700 -0.046 0.000 2.370 412 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 412 S C 0.569 175.149 174.600 -0.034 0.000 1.033 412 S CA 1.551 59.733 58.200 -0.029 0.000 1.011 412 S CB -0.361 62.828 63.200 -0.018 0.000 0.852 412 S HN 0.784 nan 8.310 nan 0.000 0.457 413 D N 2.397 122.767 120.400 -0.051 0.000 2.412 413 D HA 0.429 5.069 4.640 -0.000 0.000 0.224 413 D C -2.068 174.193 176.300 -0.065 0.000 1.093 413 D CA -2.685 51.289 54.000 -0.043 0.000 0.850 413 D CB 1.558 42.335 40.800 -0.037 0.000 1.046 413 D HN -0.041 nan 8.370 nan 0.000 0.507 414 P HA -0.120 nan 4.420 nan 0.000 0.220 414 P C 1.206 178.524 177.300 0.029 0.000 1.148 414 P CA 0.746 63.850 63.100 0.006 0.000 0.803 414 P CB 0.355 32.094 31.700 0.065 0.000 0.782 415 Q N -0.514 119.293 119.800 0.013 0.000 2.167 415 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 415 Q C 1.442 177.430 176.000 -0.020 0.000 0.970 415 Q CA 1.596 57.410 55.803 0.019 0.000 0.855 415 Q CB -0.528 28.224 28.738 0.022 0.000 0.911 415 Q HN 0.348 nan 8.270 nan 0.000 0.438 416 S N -1.606 114.058 115.700 -0.061 0.000 2.651 416 S HA 0.490 4.960 4.470 -0.000 0.000 0.246 416 S C 1.060 175.550 174.600 -0.184 0.000 1.039 416 S CA 0.100 58.247 58.200 -0.089 0.000 1.013 416 S CB 0.763 63.929 63.200 -0.056 0.000 0.861 416 S HN 0.207 nan 8.310 nan 0.000 0.485 417 A N 1.054 123.696 122.820 -0.297 0.000 2.238 417 A HA 0.544 4.864 4.320 -0.000 0.000 0.208 417 A C 1.281 178.472 177.584 -0.656 0.000 1.177 417 A CA 0.195 51.881 52.037 -0.584 0.000 0.804 417 A CB -0.768 17.654 19.000 -0.963 0.000 0.823 417 A HN 0.680 nan 8.150 nan 0.000 0.482 418 G N 0.121 108.711 108.800 -0.350 0.000 2.442 418 G HA2 0.474 4.434 3.960 -0.000 0.000 0.249 418 G HA3 0.474 4.434 3.960 -0.000 0.000 0.249 418 G C -0.140 174.619 174.900 -0.234 0.000 1.263 418 G CA -0.420 44.558 45.100 -0.204 0.000 0.846 418 G HN 0.262 nan 8.290 nan 0.000 0.555 419 R N 1.055 121.416 120.500 -0.232 0.000 2.673 419 R HA 0.485 4.825 4.340 -0.000 0.000 0.281 419 R C -1.086 175.209 176.300 -0.008 0.000 0.991 419 R CA -0.758 55.213 56.100 -0.215 0.000 0.896 419 R CB 2.276 32.211 30.300 -0.607 0.000 1.201 419 R HN 0.473 nan 8.270 nan 0.000 0.457 420 I N 1.846 122.448 120.570 0.053 0.000 2.499 420 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 420 I C -0.613 175.580 176.117 0.128 0.000 1.048 420 I CA -1.018 60.346 61.300 0.106 0.000 1.062 420 I CB 2.416 40.455 38.000 0.065 0.000 1.238 420 I HN 0.084 nan 8.210 nan 0.000 0.426 421 V N 4.725 124.740 119.914 0.168 0.000 2.531 421 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 421 V C -0.078 176.065 176.094 0.081 0.000 1.034 421 V CA -0.473 61.903 62.300 0.126 0.000 0.865 421 V CB 1.913 33.832 31.823 0.160 0.000 0.995 421 V HN 0.863 nan 8.190 nan 0.000 0.424 422 S N 3.731 119.414 115.700 -0.028 0.000 2.638 422 S HA 0.878 5.348 4.470 -0.000 0.000 0.302 422 S C -1.143 173.329 174.600 -0.213 0.000 1.096 422 S CA -0.668 57.537 58.200 0.009 0.000 0.953 422 S CB 1.970 65.183 63.200 0.022 0.000 1.107 422 S HN 0.315 nan 8.310 nan 0.000 0.503 423 F N 1.082 121.057 119.950 0.040 0.000 2.520 423 F HA 0.432 4.959 4.527 0.000 0.000 0.322 423 F C 0.128 175.929 175.800 0.002 0.000 1.103 423 F CA -0.678 57.345 58.000 0.037 0.000 0.926 423 F CB 1.786 40.801 39.000 0.025 0.000 1.154 423 F HN 0.778 nan 8.300 nan 0.000 0.453 424 D N 1.344 121.821 120.400 0.128 0.000 2.423 424 D HA 0.434 5.074 4.640 -0.000 0.000 0.255 424 D C 1.064 177.414 176.300 0.082 0.000 1.174 424 D CA -0.424 53.614 54.000 0.064 0.000 1.008 424 D CB 0.645 41.446 40.800 0.002 0.000 1.101 424 D HN 0.516 nan 8.370 nan 0.000 0.516 425 A N 0.124 122.968 122.820 0.040 0.000 1.948 425 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 425 A C 2.089 179.696 177.584 0.039 0.000 1.177 425 A CA 2.217 54.273 52.037 0.031 0.000 0.636 425 A CB -1.382 17.625 19.000 0.012 0.000 0.815 425 A HN 0.719 nan 8.150 nan 0.000 0.449 426 A N -1.976 120.869 122.820 0.043 0.000 2.238 426 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 426 A C 1.749 179.384 177.584 0.086 0.000 1.177 426 A CA 1.176 53.241 52.037 0.047 0.000 0.804 426 A CB -0.980 18.037 19.000 0.027 0.000 0.823 426 A HN 1.971 nan 8.150 nan 0.000 0.482 427 G N -1.820 107.063 108.800 0.137 0.000 2.136 427 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.242 427 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.242 427 G C 0.542 175.662 174.900 0.367 0.000 0.989 427 G CA 0.131 45.372 45.100 0.236 0.000 0.682 427 G HN 1.395 nan 8.290 nan 0.000 0.522 428 G N 0.436 109.370 108.800 0.225 0.000 2.338 428 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 428 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 428 G C 0.726 175.590 174.900 -0.060 0.000 1.140 428 G CA -0.168 44.990 45.100 0.096 0.000 0.860 428 G HN 0.872 nan 8.290 nan 0.000 0.470 429 W N 2.345 123.459 121.300 -0.311 0.000 2.184 429 W HA 0.546 5.206 4.660 -0.000 0.000 0.338 429 W C -0.749 175.537 176.519 -0.389 0.000 1.257 429 W CA -1.060 55.851 57.345 -0.724 0.000 1.243 429 W CB 0.562 29.621 29.460 -0.668 0.000 1.122 429 W HN 0.315 nan 8.180 nan 0.000 0.585 430 N N 2.263 120.830 118.700 -0.221 0.000 2.478 430 N HA 0.319 5.059 4.740 -0.000 0.000 0.291 430 N C -1.544 173.962 175.510 -0.008 0.000 1.090 430 N CA -0.575 52.356 53.050 -0.199 0.000 0.911 430 N CB 1.733 40.099 38.487 -0.201 0.000 1.546 430 N HN 0.440 nan 8.380 nan 0.000 0.500 431 I N 2.288 122.895 120.570 0.062 0.000 2.352 431 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 431 I C 0.445 176.564 176.117 0.003 0.000 1.036 431 I CA -0.390 60.977 61.300 0.113 0.000 1.336 431 I CB 0.788 38.909 38.000 0.202 0.000 1.407 431 I HN 0.183 nan 8.210 nan 0.000 0.497 432 E N 6.880 127.072 120.200 -0.013 0.000 2.259 432 E HA 0.110 4.460 4.350 -0.000 0.000 0.281 432 E C 0.214 176.762 176.600 -0.086 0.000 1.037 432 E CA -0.039 56.315 56.400 -0.075 0.000 0.854 432 E CB 1.216 30.859 29.700 -0.096 0.000 1.051 432 E HN 0.456 nan 8.360 nan 0.000 0.409 433 E N 1.714 121.846 120.200 -0.113 0.000 2.498 433 E HA 0.003 4.353 4.350 -0.000 0.000 0.203 433 E C 0.503 177.016 176.600 -0.143 0.000 1.013 433 E CA 0.060 56.400 56.400 -0.099 0.000 0.927 433 E CB 0.586 30.243 29.700 -0.072 0.000 1.012 433 E HN 0.403 nan 8.360 nan 0.000 0.482 434 E N 0.110 120.157 120.200 -0.255 0.000 2.358 434 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 434 E C 1.327 177.627 176.600 -0.501 0.000 1.010 434 E CA 0.792 56.954 56.400 -0.397 0.000 0.856 434 E CB 0.498 29.819 29.700 -0.632 0.000 0.795 434 E HN 0.376 nan 8.360 nan 0.000 0.504 435 G N 0.782 109.358 108.800 -0.373 0.000 2.232 435 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 435 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 435 G C 0.081 174.817 174.900 -0.273 0.000 0.996 435 G CA 0.352 45.288 45.100 -0.272 0.000 0.626 435 G HN 0.321 nan 8.290 nan 0.000 0.509 436 Y N -1.639 118.473 120.300 -0.313 0.000 2.670 436 Y HA 0.884 5.434 4.550 -0.000 0.000 0.334 436 Y C -0.623 175.215 175.900 -0.102 0.000 1.185 436 Y CA -1.220 56.766 58.100 -0.190 0.000 1.053 436 Y CB 1.129 39.438 38.460 -0.251 0.000 1.298 436 Y HN 0.444 nan 8.280 nan 0.000 0.459 437 Q N 1.222 121.109 119.800 0.145 0.000 2.578 437 Q HA 0.846 5.186 4.340 -0.000 0.000 0.284 437 Q C -2.129 173.949 176.000 0.129 0.000 0.960 437 Q CA -0.178 55.679 55.803 0.089 0.000 0.809 437 Q CB 2.482 31.232 28.738 0.019 0.000 1.462 437 Q HN 1.374 nan 8.270 nan 0.000 0.392 438 A N 0.888 123.768 122.820 0.099 0.000 2.549 438 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 438 A C -1.383 176.237 177.584 0.061 0.000 1.061 438 A CA -0.022 52.068 52.037 0.088 0.000 0.690 438 A CB 1.358 20.415 19.000 0.096 0.000 1.287 438 A HN 1.294 nan 8.150 nan 0.000 0.402 439 V N -1.062 118.886 119.914 0.057 0.000 2.962 439 V HA 1.041 5.161 4.120 -0.000 0.000 0.313 439 V C 0.248 176.363 176.094 0.036 0.000 1.099 439 V CA 0.097 62.422 62.300 0.041 0.000 0.971 439 V CB 0.938 32.786 31.823 0.042 0.000 1.028 439 V HN 2.891 nan 8.190 nan 0.000 0.430 440 G N 2.440 111.254 108.800 0.023 0.000 2.384 440 G HA2 0.139 4.099 3.960 -0.000 0.000 0.668 440 G HA3 0.139 4.099 3.960 -0.000 0.000 0.668 440 G C 0.475 175.390 174.900 0.024 0.000 1.280 440 G CA 0.319 45.433 45.100 0.024 0.000 0.992 440 G HN 2.226 nan 8.290 nan 0.000 0.512 441 S N -1.218 114.503 115.700 0.034 0.000 2.507 441 S HA 0.250 4.720 4.470 -0.000 0.000 0.235 441 S C 1.890 176.543 174.600 0.090 0.000 0.988 441 S CA 1.786 60.013 58.200 0.045 0.000 0.944 441 S CB 0.183 63.413 63.200 0.050 0.000 0.762 441 S HN 2.132 nan 8.310 nan 0.000 0.526 442 G N 1.017 109.886 108.800 0.115 0.000 3.519 442 G HA2 0.265 4.225 3.960 -0.000 0.000 0.269 442 G HA3 0.265 4.225 3.960 -0.000 0.000 0.269 442 G C 1.159 176.154 174.900 0.158 0.000 1.028 442 G CA 0.300 45.541 45.100 0.235 0.000 0.809 442 G HN 0.588 nan 8.290 nan 0.000 0.521 443 S N 0.609 116.341 115.700 0.053 0.000 2.383 443 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 443 S C 2.150 176.742 174.600 -0.012 0.000 1.030 443 S CA 0.817 59.035 58.200 0.030 0.000 1.002 443 S CB -0.236 62.973 63.200 0.016 0.000 0.829 443 S HN 0.092 nan 8.310 nan 0.000 0.467 444 L N 0.384 121.517 121.223 -0.149 0.000 2.093 444 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 444 L C 2.249 179.024 176.870 -0.159 0.000 1.085 444 L CA 1.338 56.043 54.840 -0.225 0.000 0.755 444 L CB -1.247 40.560 42.059 -0.419 0.000 0.904 444 L HN 0.255 nan 8.230 nan 0.000 0.435 445 F N -0.635 119.326 119.950 0.018 0.000 2.163 445 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 445 F C 2.457 178.267 175.800 0.016 0.000 1.094 445 F CA 0.908 58.916 58.000 0.013 0.000 1.290 445 F CB -1.318 37.684 39.000 0.003 0.000 1.017 445 F HN 0.045 nan 8.300 nan 0.000 0.483 446 A N -0.184 122.764 122.820 0.212 0.000 1.930 446 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 446 A C 2.257 179.884 177.584 0.071 0.000 1.175 446 A CA 1.419 53.531 52.037 0.126 0.000 0.627 446 A CB -0.566 18.502 19.000 0.113 0.000 0.815 446 A HN 0.292 nan 8.150 nan 0.000 0.443 447 K N -0.252 120.198 120.400 0.083 0.000 2.062 447 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 447 K C 2.257 178.892 176.600 0.058 0.000 1.051 447 K CA 1.367 57.719 56.287 0.108 0.000 0.941 447 K CB -0.115 32.477 32.500 0.154 0.000 0.719 447 K HN 0.428 nan 8.250 nan 0.000 0.440 448 S N 0.325 116.063 115.700 0.063 0.000 2.423 448 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 448 S C 1.923 176.543 174.600 0.033 0.000 1.014 448 S CA 1.168 59.403 58.200 0.059 0.000 0.965 448 S CB -0.058 63.190 63.200 0.079 0.000 0.785 448 S HN 0.291 nan 8.310 nan 0.000 0.495 449 S N 1.270 116.989 115.700 0.032 0.000 2.371 449 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 449 S C 1.876 176.436 174.600 -0.067 0.000 1.029 449 S CA 0.805 59.014 58.200 0.016 0.000 0.978 449 S CB -0.278 62.953 63.200 0.052 0.000 0.833 449 S HN 0.432 nan 8.310 nan 0.000 0.466 450 M N 0.951 120.437 119.600 -0.190 0.000 2.296 450 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 450 M C 2.292 178.286 176.300 -0.509 0.000 1.064 450 M CA 1.185 56.233 55.300 -0.420 0.000 1.109 450 M CB -0.270 31.864 32.600 -0.777 0.000 1.396 450 M HN 0.299 nan 8.290 nan 0.000 0.430 451 K N 0.586 120.767 120.400 -0.365 0.000 2.063 451 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 451 K C 1.752 178.363 176.600 0.017 0.000 1.048 451 K CA 1.218 57.461 56.287 -0.074 0.000 0.928 451 K CB 0.173 32.717 32.500 0.073 0.000 0.713 451 K HN 0.143 nan 8.250 nan 0.000 0.442 452 K N 0.190 120.590 120.400 0.000 0.000 2.314 452 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 452 K C 1.759 178.377 176.600 0.030 0.000 1.045 452 K CA 0.587 56.892 56.287 0.029 0.000 0.988 452 K CB 0.343 32.859 32.500 0.028 0.000 0.783 452 K HN 0.246 nan 8.250 nan 0.000 0.484 453 L N -0.866 120.365 121.223 0.014 0.000 2.664 453 L HA 0.105 4.445 4.340 -0.000 0.000 0.233 453 L C 1.826 178.732 176.870 0.060 0.000 1.113 453 L CA -0.084 54.771 54.840 0.024 0.000 0.896 453 L CB -0.149 41.915 42.059 0.008 0.000 1.163 453 L HN -0.040 nan 8.230 nan 0.000 0.497 454 Y N 1.682 121.939 120.300 -0.072 0.000 2.274 454 Y HA -0.277 4.272 4.550 -0.000 0.000 0.290 454 Y C 2.804 178.725 175.900 0.035 0.000 1.145 454 Y CA 1.331 59.420 58.100 -0.018 0.000 1.203 454 Y CB -0.138 38.337 38.460 0.024 0.000 0.984 454 Y HN 0.287 nan 8.280 nan 0.000 0.533 455 S N -0.844 114.858 115.700 0.005 0.000 2.469 455 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 455 S C 1.589 176.132 174.600 -0.095 0.000 0.998 455 S CA 1.329 59.497 58.200 -0.054 0.000 0.957 455 S CB -0.472 62.736 63.200 0.013 0.000 0.764 455 S HN 0.661 nan 8.310 nan 0.000 0.514 456 Q N 0.558 120.308 119.800 -0.083 0.000 2.432 456 Q HA 0.207 4.547 4.340 -0.000 0.000 0.205 456 Q C -0.312 175.627 176.000 -0.101 0.000 0.945 456 Q CA 0.127 55.887 55.803 -0.072 0.000 0.924 456 Q CB 0.177 28.891 28.738 -0.039 0.000 1.016 456 Q HN 0.413 nan 8.270 nan 0.000 0.503 457 V N 2.027 121.833 119.914 -0.180 0.000 2.405 457 V HA 0.023 4.143 4.120 -0.000 0.000 0.264 457 V C 1.016 177.028 176.094 -0.137 0.000 1.048 457 V CA 0.772 62.972 62.300 -0.167 0.000 0.966 457 V CB 0.764 32.446 31.823 -0.235 0.000 1.015 457 V HN 0.356 nan 8.190 nan 0.000 0.477 458 T N -0.336 114.175 114.554 -0.072 0.000 2.986 458 T HA 0.298 4.648 4.350 -0.000 0.000 0.264 458 T C 0.072 174.773 174.700 0.003 0.000 0.964 458 T CA 0.300 62.379 62.100 -0.035 0.000 0.895 458 T CB 0.278 69.123 68.868 -0.038 0.000 1.163 458 T HN 0.719 nan 8.240 nan 0.000 0.517 459 D N -0.901 119.472 120.400 -0.045 0.000 2.838 459 D HA 0.492 5.132 4.640 -0.000 0.000 0.334 459 D C 1.362 177.367 176.300 -0.492 0.000 1.315 459 D CA -0.322 53.610 54.000 -0.114 0.000 0.917 459 D CB 0.157 40.900 40.800 -0.095 0.000 1.435 459 D HN -0.063 nan 8.370 nan 0.000 0.517 460 G N -0.683 107.637 108.800 -0.800 0.000 2.421 460 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 460 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 460 G C 1.052 175.650 174.900 -0.503 0.000 1.171 460 G CA 1.359 45.796 45.100 -1.104 0.000 0.775 460 G HN 0.631 nan 8.290 nan 0.000 0.543 461 D N -0.552 119.675 120.400 -0.289 0.000 2.183 461 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 461 D C 2.550 178.767 176.300 -0.137 0.000 0.969 461 D CA 1.209 55.106 54.000 -0.172 0.000 0.842 461 D CB -0.041 40.686 40.800 -0.121 0.000 0.957 461 D HN 0.214 nan 8.370 nan 0.000 0.484 462 S N -1.189 114.425 115.700 -0.144 0.000 2.355 462 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 462 S C 2.092 176.646 174.600 -0.076 0.000 1.031 462 S CA 1.532 59.674 58.200 -0.097 0.000 0.993 462 S CB -0.736 62.407 63.200 -0.095 0.000 0.859 462 S HN 0.426 nan 8.310 nan 0.000 0.453 463 G N 1.710 110.444 108.800 -0.111 0.000 2.446 463 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 463 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 463 G C 1.394 176.301 174.900 0.012 0.000 1.168 463 G CA 1.177 46.268 45.100 -0.014 0.000 0.771 463 G HN 0.519 nan 8.290 nan 0.000 0.551 464 L N 0.495 121.690 121.223 -0.046 0.000 2.131 464 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 464 L C 2.646 179.513 176.870 -0.006 0.000 1.092 464 L CA 1.950 56.782 54.840 -0.013 0.000 0.759 464 L CB -0.434 41.598 42.059 -0.045 0.000 0.903 464 L HN 0.191 nan 8.230 nan 0.000 0.435 465 R N -0.863 119.621 120.500 -0.026 0.000 2.066 465 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 465 R C 2.088 178.389 176.300 0.001 0.000 1.131 465 R CA 1.850 57.935 56.100 -0.024 0.000 0.955 465 R CB -0.358 29.917 30.300 -0.041 0.000 0.851 465 R HN 0.365 nan 8.270 nan 0.000 0.432 466 V N 1.249 121.171 119.914 0.014 0.000 2.407 466 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 466 V C 2.522 178.648 176.094 0.053 0.000 1.055 466 V CA 1.815 64.136 62.300 0.034 0.000 1.049 466 V CB -0.655 31.200 31.823 0.053 0.000 0.662 466 V HN 0.491 nan 8.190 nan 0.000 0.455 467 A N -0.257 122.604 122.820 0.068 0.000 1.902 467 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 467 A C 2.369 180.000 177.584 0.077 0.000 1.181 467 A CA 2.051 54.137 52.037 0.081 0.000 0.623 467 A CB -0.612 18.444 19.000 0.093 0.000 0.818 467 A HN 0.346 nan 8.150 nan 0.000 0.443 468 V N -0.190 119.763 119.914 0.066 0.000 2.427 468 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 468 V C 2.460 178.617 176.094 0.105 0.000 1.051 468 V CA 2.214 64.562 62.300 0.080 0.000 1.048 468 V CB -0.654 31.200 31.823 0.052 0.000 0.666 468 V HN 0.746 nan 8.190 nan 0.000 0.456 469 E N 0.146 120.389 120.200 0.073 0.000 2.106 469 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 469 E C 2.255 178.935 176.600 0.134 0.000 0.984 469 E CA 1.143 57.595 56.400 0.087 0.000 0.806 469 E CB -0.199 29.518 29.700 0.029 0.000 0.750 469 E HN 0.574 nan 8.360 nan 0.000 0.458 470 A N 0.817 123.694 122.820 0.094 0.000 1.902 470 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 470 A C 2.143 179.792 177.584 0.108 0.000 1.181 470 A CA 1.021 53.110 52.037 0.086 0.000 0.623 470 A CB -0.604 18.430 19.000 0.056 0.000 0.818 470 A HN 0.293 nan 8.150 nan 0.000 0.443 471 L N -2.258 119.034 121.223 0.114 0.000 2.093 471 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 471 L C 2.564 179.496 176.870 0.102 0.000 1.085 471 L CA 1.607 56.510 54.840 0.105 0.000 0.755 471 L CB -0.526 41.596 42.059 0.104 0.000 0.904 471 L HN 0.609 nan 8.230 nan 0.000 0.435 472 Y N 0.934 121.252 120.300 0.030 0.000 2.145 472 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 472 Y C 2.354 178.251 175.900 -0.005 0.000 1.145 472 Y CA 1.735 59.844 58.100 0.015 0.000 1.148 472 Y CB -0.104 38.367 38.460 0.018 0.000 0.981 472 Y HN 0.198 nan 8.280 nan 0.000 0.507 473 D N -0.072 120.395 120.400 0.111 0.000 2.178 473 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 473 D C 2.194 178.452 176.300 -0.069 0.000 0.974 473 D CA 1.222 55.234 54.000 0.020 0.000 0.841 473 D CB -0.294 40.564 40.800 0.096 0.000 0.953 473 D HN 0.504 nan 8.370 nan 0.000 0.478 474 A N 1.099 123.922 122.820 0.005 0.000 1.898 474 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 474 A C 2.314 179.842 177.584 -0.093 0.000 1.181 474 A CA 1.895 53.958 52.037 0.043 0.000 0.620 474 A CB -0.514 18.550 19.000 0.107 0.000 0.819 474 A HN 0.226 nan 8.150 nan 0.000 0.442 475 A N -0.488 122.246 122.820 -0.144 0.000 1.969 475 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 475 A C 1.803 179.215 177.584 -0.286 0.000 1.169 475 A CA 1.906 53.826 52.037 -0.196 0.000 0.635 475 A CB -0.519 18.358 19.000 -0.205 0.000 0.810 475 A HN 0.457 nan 8.150 nan 0.000 0.445 476 D N -0.284 119.889 120.400 -0.380 0.000 2.219 476 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 476 D C 0.990 177.080 176.300 -0.349 0.000 0.970 476 D CA 1.211 54.989 54.000 -0.370 0.000 0.851 476 D CB -0.012 40.569 40.800 -0.365 0.000 0.943 476 D HN 0.453 nan 8.370 nan 0.000 0.488 477 D N -0.958 119.145 120.400 -0.495 0.000 2.441 477 D HA 0.031 4.671 4.640 -0.000 0.000 0.210 477 D C -0.416 175.528 176.300 -0.593 0.000 1.102 477 D CA 0.050 53.603 54.000 -0.745 0.000 0.840 477 D CB 0.830 40.737 40.800 -1.489 0.000 0.990 477 D HN 0.171 nan 8.370 nan 0.000 0.505 478 D N 0.043 120.256 120.400 -0.312 0.000 2.542 478 D HA 0.053 4.693 4.640 -0.000 0.000 0.252 478 D C 1.198 177.467 176.300 -0.052 0.000 1.222 478 D CA -0.452 53.517 54.000 -0.052 0.000 0.895 478 D CB 1.535 42.419 40.800 0.141 0.000 1.207 478 D HN -0.202 nan 8.370 nan 0.000 0.558 479 S N 2.500 118.178 115.700 -0.036 0.000 2.469 479 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 479 S C 1.836 176.423 174.600 -0.020 0.000 0.998 479 S CA 0.711 58.889 58.200 -0.037 0.000 0.957 479 S CB -0.130 63.053 63.200 -0.029 0.000 0.764 479 S HN 0.461 nan 8.310 nan 0.000 0.514 480 A N 0.867 123.687 122.820 0.001 0.000 2.169 480 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 480 A C 1.117 178.704 177.584 0.005 0.000 1.153 480 A CA 0.539 52.581 52.037 0.007 0.000 0.756 480 A CB -0.387 18.626 19.000 0.022 0.000 0.813 480 A HN 0.459 nan 8.150 nan 0.000 0.471 481 T N 0.741 115.295 114.554 0.000 0.000 2.767 481 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 481 T C 0.354 175.035 174.700 -0.031 0.000 0.973 481 T CA 0.054 62.152 62.100 -0.003 0.000 0.996 481 T CB 1.445 70.320 68.868 0.012 0.000 0.927 481 T HN 0.322 nan 8.240 nan 0.000 0.456 482 G N 1.862 110.647 108.800 -0.025 0.000 2.353 482 G HA2 0.541 4.501 3.960 -0.000 0.000 0.284 482 G HA3 0.541 4.501 3.960 -0.000 0.000 0.284 482 G C 0.464 175.337 174.900 -0.044 0.000 1.172 482 G CA -0.604 44.471 45.100 -0.041 0.000 0.854 482 G HN 0.855 nan 8.290 nan 0.000 0.485 483 G N 1.470 110.227 108.800 -0.071 0.000 2.557 483 G HA2 0.562 4.522 3.960 -0.000 0.000 0.292 483 G HA3 0.562 4.522 3.960 -0.000 0.000 0.292 483 G C -2.502 172.389 174.900 -0.016 0.000 1.237 483 G CA -1.101 43.965 45.100 -0.056 0.000 0.978 483 G HN 0.515 nan 8.290 nan 0.000 0.498 484 P HA 0.149 nan 4.420 nan 0.000 0.271 484 P C -0.880 176.335 177.300 -0.142 0.000 1.226 484 P CA -0.060 63.032 63.100 -0.013 0.000 0.765 484 P CB 0.877 32.733 31.700 0.260 0.000 0.835 485 D N 3.443 123.637 120.400 -0.344 0.000 2.411 485 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 485 D C 0.722 176.821 176.300 -0.336 0.000 1.156 485 D CA -0.213 53.628 54.000 -0.265 0.000 0.874 485 D CB 0.549 41.212 40.800 -0.228 0.000 1.034 485 D HN 0.041 nan 8.370 nan 0.000 0.502 486 L N 3.987 125.127 121.223 -0.139 0.000 2.217 486 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 486 L C 2.290 179.148 176.870 -0.021 0.000 1.107 486 L CA 0.754 55.580 54.840 -0.023 0.000 0.783 486 L CB -0.287 41.811 42.059 0.064 0.000 0.919 486 L HN 0.339 nan 8.230 nan 0.000 0.442 487 V N -0.712 119.175 119.914 -0.046 0.000 2.323 487 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 487 V C 2.414 178.484 176.094 -0.041 0.000 1.041 487 V CA 1.580 63.861 62.300 -0.031 0.000 1.025 487 V CB -0.445 31.359 31.823 -0.032 0.000 0.656 487 V HN 0.387 nan 8.190 nan 0.000 0.451 488 R N -0.144 120.308 120.500 -0.080 0.000 2.276 488 R HA 0.237 4.577 4.340 -0.000 0.000 0.196 488 R C 1.472 177.721 176.300 -0.085 0.000 0.961 488 R CA 0.660 56.715 56.100 -0.074 0.000 1.024 488 R CB 0.173 30.423 30.300 -0.084 0.000 0.940 488 R HN 0.589 nan 8.270 nan 0.000 0.480 489 G N 1.994 110.706 108.800 -0.147 0.000 2.225 489 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 489 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 489 G C -0.075 174.665 174.900 -0.267 0.000 1.060 489 G CA -0.125 44.913 45.100 -0.104 0.000 0.833 489 G HN 0.224 nan 8.290 nan 0.000 0.498 490 I N -0.302 119.927 120.570 -0.569 0.000 2.378 490 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 490 I C -0.060 175.610 176.117 -0.745 0.000 0.992 490 I CA -0.946 60.105 61.300 -0.415 0.000 1.154 490 I CB 1.086 38.957 38.000 -0.215 0.000 1.315 490 I HN -0.019 nan 8.210 nan 0.000 0.448 491 F N 5.337 125.294 119.950 0.011 0.000 2.620 491 F HA 0.577 5.105 4.527 0.000 0.000 0.320 491 F C -2.300 173.507 175.800 0.012 0.000 1.069 491 F CA -2.532 55.477 58.000 0.016 0.000 0.953 491 F CB 0.957 39.964 39.000 0.013 0.000 1.322 491 F HN 0.186 nan 8.300 nan 0.000 0.479 492 P HA 0.099 nan 4.420 nan 0.000 0.266 492 P C -0.545 176.813 177.300 0.096 0.000 1.193 492 P CA -0.019 63.152 63.100 0.118 0.000 0.770 492 P CB 0.369 32.141 31.700 0.119 0.000 0.836 493 T N -0.605 113.977 114.554 0.047 0.000 2.928 493 T HA 0.796 5.146 4.350 -0.000 0.000 0.284 493 T C -0.461 174.250 174.700 0.018 0.000 1.008 493 T CA -0.751 61.360 62.100 0.017 0.000 1.057 493 T CB 1.460 70.305 68.868 -0.039 0.000 1.018 493 T HN 0.442 nan 8.240 nan 0.000 0.493 494 A N 1.224 124.052 122.820 0.013 0.000 2.587 494 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 494 A C -1.217 176.382 177.584 0.026 0.000 1.087 494 A CA -0.816 51.237 52.037 0.028 0.000 0.692 494 A CB 1.825 20.848 19.000 0.039 0.000 1.291 494 A HN 0.889 nan 8.150 nan 0.000 0.407 495 V N 1.753 121.696 119.914 0.049 0.000 2.789 495 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 495 V C -0.714 175.434 176.094 0.090 0.000 1.073 495 V CA -0.317 62.017 62.300 0.058 0.000 0.921 495 V CB 1.863 33.726 31.823 0.068 0.000 1.009 495 V HN 0.769 nan 8.190 nan 0.000 0.426 496 I N 4.970 125.593 120.570 0.087 0.000 2.509 496 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 496 I C -1.035 175.150 176.117 0.114 0.000 1.020 496 I CA -0.580 60.801 61.300 0.137 0.000 1.088 496 I CB 2.016 40.086 38.000 0.117 0.000 1.267 496 I HN 0.447 nan 8.210 nan 0.000 0.430 497 I N 5.356 126.012 120.570 0.144 0.000 2.478 497 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 497 I C -1.138 174.979 176.117 0.001 0.000 1.042 497 I CA -0.542 60.804 61.300 0.077 0.000 1.067 497 I CB 1.719 39.806 38.000 0.146 0.000 1.233 497 I HN 0.528 nan 8.210 nan 0.000 0.431 498 D N 4.822 125.115 120.400 -0.178 0.000 2.904 498 D HA 0.457 5.097 4.640 -0.000 0.000 0.290 498 D C 0.909 176.660 176.300 -0.915 0.000 1.180 498 D CA -0.472 53.229 54.000 -0.499 0.000 1.065 498 D CB 0.683 41.402 40.800 -0.135 0.000 1.386 498 D HN 0.340 nan 8.370 nan 0.000 0.599 499 A N -0.642 121.701 122.820 -0.794 0.000 2.070 499 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 499 A C 1.190 178.756 177.584 -0.030 0.000 1.159 499 A CA 1.543 53.334 52.037 -0.409 0.000 0.656 499 A CB -0.720 18.206 19.000 -0.123 0.000 0.800 499 A HN 0.509 nan 8.150 nan 0.000 0.453 500 D N -0.835 119.517 120.400 -0.080 0.000 2.340 500 D HA 0.346 4.986 4.640 -0.000 0.000 0.220 500 D C 1.070 177.286 176.300 -0.140 0.000 1.039 500 D CA 1.206 55.178 54.000 -0.047 0.000 0.866 500 D CB 0.282 41.054 40.800 -0.047 0.000 0.913 500 D HN 0.588 nan 8.370 nan 0.000 0.523 501 G N 0.503 109.150 108.800 -0.253 0.000 2.434 501 G HA2 0.140 4.100 3.960 -0.000 0.000 0.671 501 G HA3 0.140 4.100 3.960 -0.000 0.000 0.671 501 G C -0.941 173.795 174.900 -0.273 0.000 1.280 501 G CA -0.485 44.296 45.100 -0.532 0.000 0.975 501 G HN 0.314 nan 8.290 nan 0.000 0.510 502 A N -0.608 122.066 122.820 -0.243 0.000 2.289 502 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 502 A C 0.519 178.072 177.584 -0.053 0.000 1.208 502 A CA 0.317 52.305 52.037 -0.081 0.000 0.845 502 A CB 0.629 19.615 19.000 -0.024 0.000 1.125 502 A HN 2.352 nan 8.150 nan 0.000 0.517 503 V N 0.089 119.993 119.914 -0.017 0.000 2.876 503 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 503 V C -0.751 175.348 176.094 0.009 0.000 1.085 503 V CA -1.174 61.120 62.300 -0.010 0.000 0.945 503 V CB 1.949 33.762 31.823 -0.018 0.000 1.017 503 V HN 0.742 nan 8.190 nan 0.000 0.428 504 D N 2.128 122.531 120.400 0.006 0.000 2.389 504 D HA 0.337 4.977 4.640 -0.000 0.000 0.247 504 D C -0.088 176.213 176.300 0.002 0.000 1.128 504 D CA 0.152 54.155 54.000 0.005 0.000 0.884 504 D CB 2.207 43.008 40.800 0.001 0.000 1.194 504 D HN 0.501 nan 8.370 nan 0.000 0.441 505 V N 4.606 124.522 119.914 0.004 0.000 2.530 505 V HA 0.127 4.247 4.120 -0.000 0.000 0.282 505 V C -1.813 174.276 176.094 -0.008 0.000 1.048 505 V CA -1.251 61.047 62.300 -0.003 0.000 0.997 505 V CB 0.884 32.706 31.823 -0.001 0.000 0.987 505 V HN 0.413 nan 8.190 nan 0.000 0.477 506 P HA 0.090 nan 4.420 nan 0.000 0.268 506 P C 0.883 178.170 177.300 -0.022 0.000 1.205 506 P CA -0.122 62.969 63.100 -0.016 0.000 0.771 506 P CB 0.642 32.328 31.700 -0.023 0.000 0.858 507 E N 1.535 121.731 120.200 -0.007 0.000 2.160 507 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 507 E C 1.552 178.109 176.600 -0.073 0.000 0.991 507 E CA 1.747 58.147 56.400 0.000 0.000 0.810 507 E CB -0.023 29.707 29.700 0.050 0.000 0.742 507 E HN 0.550 nan 8.360 nan 0.000 0.466 508 S N 0.363 116.021 115.700 -0.070 0.000 2.382 508 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 508 S C 1.994 176.507 174.600 -0.144 0.000 1.027 508 S CA 1.160 59.297 58.200 -0.106 0.000 0.991 508 S CB -0.271 62.890 63.200 -0.066 0.000 0.823 508 S HN 0.096 nan 8.310 nan 0.000 0.469 509 R N 1.520 121.952 120.500 -0.112 0.000 2.073 509 R HA 0.272 4.612 4.340 -0.000 0.000 0.229 509 R C 2.078 178.288 176.300 -0.149 0.000 1.120 509 R CA 1.406 57.438 56.100 -0.114 0.000 0.967 509 R CB -1.053 29.200 30.300 -0.079 0.000 0.862 509 R HN 0.575 nan 8.270 nan 0.000 0.436 510 I N 0.413 120.896 120.570 -0.145 0.000 2.286 510 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 510 I C 2.270 178.168 176.117 -0.365 0.000 1.115 510 I CA 1.411 62.620 61.300 -0.151 0.000 1.392 510 I CB -0.376 37.594 38.000 -0.049 0.000 1.065 510 I HN 0.249 nan 8.210 nan 0.000 0.418 511 A N 0.333 122.779 122.820 -0.623 0.000 1.902 511 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 511 A C 2.226 179.430 177.584 -0.634 0.000 1.181 511 A CA 1.659 52.959 52.037 -1.229 0.000 0.623 511 A CB -0.553 17.799 19.000 -1.080 0.000 0.818 511 A HN 0.420 nan 8.150 nan 0.000 0.443 512 E N -0.137 119.853 120.200 -0.350 0.000 2.038 512 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 512 E C 1.979 178.474 176.600 -0.174 0.000 1.000 512 E CA 1.387 57.662 56.400 -0.207 0.000 0.803 512 E CB -0.326 29.287 29.700 -0.145 0.000 0.750 512 E HN 0.612 nan 8.360 nan 0.000 0.448 513 L N 0.456 121.580 121.223 -0.165 0.000 2.042 513 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 513 L C 2.557 179.361 176.870 -0.109 0.000 1.076 513 L CA 1.057 55.825 54.840 -0.119 0.000 0.749 513 L CB -0.477 41.526 42.059 -0.093 0.000 0.893 513 L HN 0.172 nan 8.230 nan 0.000 0.432 514 A N -0.178 122.572 122.820 -0.118 0.000 1.898 514 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 514 A C 2.412 179.980 177.584 -0.027 0.000 1.181 514 A CA 1.396 53.423 52.037 -0.017 0.000 0.620 514 A CB -0.471 18.628 19.000 0.166 0.000 0.819 514 A HN 0.271 nan 8.150 nan 0.000 0.442 515 R N -0.679 119.788 120.500 -0.055 0.000 2.096 515 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 515 R C 2.355 178.616 176.300 -0.065 0.000 1.127 515 R CA 1.178 57.262 56.100 -0.026 0.000 0.968 515 R CB -0.322 29.956 30.300 -0.038 0.000 0.861 515 R HN 0.517 nan 8.270 nan 0.000 0.440 516 A N 0.454 123.220 122.820 -0.089 0.000 1.969 516 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 516 A C 2.022 179.535 177.584 -0.118 0.000 1.169 516 A CA 1.053 53.036 52.037 -0.090 0.000 0.635 516 A CB -0.290 18.660 19.000 -0.083 0.000 0.810 516 A HN 0.227 nan 8.150 nan 0.000 0.445 517 I N -0.455 120.016 120.570 -0.166 0.000 2.252 517 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 517 I C 2.231 178.144 176.117 -0.341 0.000 1.102 517 I CA 1.072 62.214 61.300 -0.264 0.000 1.385 517 I CB -0.173 37.619 38.000 -0.347 0.000 1.064 517 I HN 0.295 nan 8.210 nan 0.000 0.414 518 I N 0.383 120.771 120.570 -0.303 0.000 2.202 518 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 518 I C 2.400 178.446 176.117 -0.119 0.000 1.091 518 I CA 1.488 62.662 61.300 -0.210 0.000 1.368 518 I CB -0.347 37.614 38.000 -0.065 0.000 1.058 518 I HN 0.209 nan 8.210 nan 0.000 0.410 519 E N 0.103 120.246 120.200 -0.096 0.000 2.051 519 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 519 E C 2.281 178.827 176.600 -0.089 0.000 0.991 519 E CA 1.657 58.011 56.400 -0.076 0.000 0.799 519 E CB -0.150 29.514 29.700 -0.060 0.000 0.748 519 E HN 0.312 nan 8.360 nan 0.000 0.449 520 S N 0.108 115.751 115.700 -0.093 0.000 2.382 520 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 520 S C 1.920 176.472 174.600 -0.081 0.000 1.027 520 S CA 0.893 59.048 58.200 -0.075 0.000 0.991 520 S CB 0.014 63.170 63.200 -0.073 0.000 0.823 520 S HN 0.096 nan 8.310 nan 0.000 0.469 521 R N 0.797 121.235 120.500 -0.103 0.000 2.090 521 R HA 0.103 4.443 4.340 -0.000 0.000 0.228 521 R C 2.739 178.997 176.300 -0.070 0.000 1.110 521 R CA 1.142 57.202 56.100 -0.068 0.000 0.973 521 R CB -1.519 28.747 30.300 -0.055 0.000 0.869 521 R HN 0.502 nan 8.270 nan 0.000 0.440 522 S N 0.097 115.744 115.700 -0.088 0.000 2.382 522 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 522 S C 1.982 176.464 174.600 -0.198 0.000 1.027 522 S CA 1.514 59.651 58.200 -0.105 0.000 0.991 522 S CB -0.302 62.846 63.200 -0.086 0.000 0.823 522 S HN 0.506 nan 8.310 nan 0.000 0.469 523 G N 0.655 109.301 108.800 -0.257 0.000 2.404 523 G HA2 0.017 3.977 3.960 -0.000 0.000 0.215 523 G HA3 0.017 3.977 3.960 -0.000 0.000 0.215 523 G C 1.695 176.160 174.900 -0.725 0.000 1.174 523 G CA 0.821 45.601 45.100 -0.534 0.000 0.780 523 G HN 0.668 nan 8.290 nan 0.000 0.537 524 A N 0.621 123.281 122.820 -0.267 0.000 1.940 524 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 524 A C 2.080 179.643 177.584 -0.034 0.000 1.176 524 A CA 2.080 54.106 52.037 -0.018 0.000 0.631 524 A CB -0.520 18.516 19.000 0.061 0.000 0.814 524 A HN 0.415 nan 8.150 nan 0.000 0.446 525 D N -0.984 119.360 120.400 -0.093 0.000 2.117 525 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 525 D C 1.699 177.958 176.300 -0.067 0.000 0.982 525 D CA 1.803 55.772 54.000 -0.053 0.000 0.828 525 D CB 0.048 40.819 40.800 -0.049 0.000 0.967 525 D HN 0.370 nan 8.370 nan 0.000 0.464 526 T N 0.187 114.638 114.554 -0.171 0.000 2.833 526 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 526 T C 1.592 176.271 174.700 -0.034 0.000 1.054 526 T CA 0.655 62.664 62.100 -0.153 0.000 1.135 526 T CB -0.259 68.452 68.868 -0.262 0.000 0.869 526 T HN 0.126 nan 8.240 nan 0.000 0.466 527 F N 1.302 121.252 119.950 0.001 0.000 2.259 527 F HA 0.226 4.753 4.527 0.000 0.000 0.298 527 F C 2.586 178.387 175.800 0.002 0.000 1.088 527 F CA 0.119 58.119 58.000 0.000 0.000 1.358 527 F CB -1.162 37.837 39.000 -0.001 0.000 1.040 527 F HN 0.216 nan 8.300 nan 0.000 0.505 528 G N -0.928 107.984 108.800 0.186 0.000 2.712 528 G HA2 0.010 3.970 3.960 -0.000 0.000 0.212 528 G HA3 0.010 3.970 3.960 -0.000 0.000 0.212 528 G C 0.861 175.802 174.900 0.068 0.000 1.142 528 G CA 0.646 45.810 45.100 0.107 0.000 0.789 528 G HN 0.404 nan 8.290 nan 0.000 0.535 529 S N 0.000 115.736 115.700 0.060 0.000 2.498 529 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 529 S CA 0.000 58.223 58.200 0.038 0.000 1.107 529 S CB 0.000 63.212 63.200 0.020 0.000 0.593 529 S HN 0.000 nan 8.310 nan 0.000 0.517