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 3mfe_1_2 DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 0.000 174.726 174.700 0.044 0.000 1.109 302 T CA 0.000 62.127 62.100 0.045 0.000 1.349 302 T CB 0.000 68.905 68.868 0.062 0.000 0.612 303 I N 2.839 123.438 120.570 0.048 0.000 2.466 303 I HA 0.692 4.866 4.170 0.007 0.000 0.289 303 I C -0.191 175.967 176.117 0.070 0.000 1.026 303 I CA -1.035 60.297 61.300 0.054 0.000 1.078 303 I CB 1.930 39.960 38.000 0.049 0.000 1.249 303 I HN 0.538 nan 8.210 nan 0.000 0.429 304 V N 2.803 122.764 119.914 0.078 0.000 2.960 304 V HA 1.051 5.175 4.120 0.007 0.000 0.315 304 V C -0.525 175.635 176.094 0.109 0.000 1.087 304 V CA -0.632 61.724 62.300 0.094 0.000 0.982 304 V CB 1.787 33.664 31.823 0.090 0.000 1.039 304 V HN 0.851 nan 8.190 nan 0.000 0.437 305 A N 3.582 126.480 122.820 0.129 0.000 2.517 305 A HA 0.922 5.246 4.320 0.007 0.000 0.297 305 A C -1.216 176.469 177.584 0.170 0.000 1.050 305 A CA -0.454 51.670 52.037 0.145 0.000 0.694 305 A CB 1.620 20.702 19.000 0.137 0.000 1.277 305 A HN 2.285 nan 8.150 nan 0.000 0.400 306 L N -1.191 120.152 121.223 0.200 0.000 2.466 306 L HA 0.770 5.114 4.340 0.007 0.000 0.258 306 L C -0.802 176.241 176.870 0.289 0.000 0.973 306 L CA -0.770 54.220 54.840 0.250 0.000 0.826 306 L CB 1.652 43.902 42.059 0.319 0.000 1.372 306 L HN 0.483 nan 8.230 nan 0.000 0.409 307 K N 1.773 122.351 120.400 0.296 0.000 2.201 307 K HA 0.591 4.915 4.320 0.007 0.000 0.278 307 K C -1.388 175.431 176.600 0.365 0.000 1.027 307 K CA -0.485 55.947 56.287 0.242 0.000 0.909 307 K CB 1.192 33.788 32.500 0.162 0.000 1.062 307 K HN 0.725 nan 8.250 nan 0.000 0.465 308 Y N 0.038 120.443 120.300 0.174 0.000 2.633 308 Y HA 0.567 5.121 4.550 0.007 0.000 0.339 308 Y C -2.881 173.073 175.900 0.089 0.000 1.045 308 Y CA -3.712 54.452 58.100 0.107 0.000 1.098 308 Y CB 0.458 38.965 38.460 0.079 0.000 1.296 308 Y HN 0.383 nan 8.280 nan 0.000 0.494 309 P HA 0.245 nan 4.420 nan 0.000 0.269 309 P C 0.504 177.869 177.300 0.108 0.000 1.252 309 P CA 1.856 65.030 63.100 0.124 0.000 0.780 309 P CB 0.635 32.414 31.700 0.131 0.000 0.829 310 G N 2.241 111.020 108.800 -0.036 0.000 2.179 310 G HA2 0.043 4.007 3.960 0.007 0.000 0.220 310 G HA3 0.043 4.007 3.960 0.007 0.000 0.220 310 G C 0.329 175.136 174.900 -0.155 0.000 0.990 310 G CA -0.317 44.788 45.100 0.007 0.000 0.646 310 G HN 0.925 nan 8.290 nan 0.000 0.517 311 G N -2.183 106.219 108.800 -0.663 0.000 2.435 311 G HA2 0.665 4.629 3.960 0.007 0.000 0.296 311 G HA3 0.665 4.629 3.960 0.007 0.000 0.296 311 G C -1.544 172.963 174.900 -0.655 0.000 1.240 311 G CA 0.436 45.140 45.100 -0.660 0.000 0.872 311 G HN 1.563 nan 8.290 nan 0.000 0.480 312 V N -1.071 118.697 119.914 -0.244 0.000 3.012 312 V HA 0.804 4.928 4.120 0.007 0.000 0.307 312 V C -1.301 174.962 176.094 0.283 0.000 1.166 312 V CA -0.563 61.781 62.300 0.074 0.000 0.974 312 V CB 1.901 33.781 31.823 0.096 0.000 1.040 312 V HN 1.502 nan 8.190 nan 0.000 0.428 313 V N 7.159 127.259 119.914 0.310 0.000 2.789 313 V HA 0.757 4.881 4.120 0.007 0.000 0.311 313 V C -0.745 175.458 176.094 0.182 0.000 1.073 313 V CA -0.515 61.936 62.300 0.251 0.000 0.921 313 V CB 1.873 33.837 31.823 0.234 0.000 1.009 313 V HN 1.011 nan 8.190 nan 0.000 0.426 314 M N 6.184 125.869 119.600 0.142 0.000 2.326 314 M HA 0.878 5.362 4.480 0.007 0.000 0.306 314 M C -0.953 175.399 176.300 0.086 0.000 1.054 314 M CA -0.373 54.998 55.300 0.118 0.000 0.922 314 M CB 1.806 34.476 32.600 0.117 0.000 1.632 314 M HN 0.915 nan 8.290 nan 0.000 0.436 315 A N 2.966 125.833 122.820 0.078 0.000 2.475 315 A HA 0.979 5.303 4.320 0.007 0.000 0.301 315 A C -0.864 176.750 177.584 0.050 0.000 1.059 315 A CA -0.498 51.574 52.037 0.058 0.000 0.710 315 A CB 1.910 20.949 19.000 0.066 0.000 1.288 315 A HN 0.945 nan 8.150 nan 0.000 0.408 316 G N 0.757 109.576 108.800 0.032 0.000 2.659 316 G HA2 0.568 4.532 3.960 0.007 0.000 0.296 316 G HA3 0.568 4.532 3.960 0.007 0.000 0.296 316 G C -0.983 173.931 174.900 0.024 0.000 1.369 316 G CA -0.265 44.850 45.100 0.025 0.000 0.937 316 G HN 0.903 nan 8.290 nan 0.000 0.485 317 D N -0.256 120.159 120.400 0.025 0.000 2.414 317 D HA 0.183 4.827 4.640 0.007 0.000 0.251 317 D C 0.126 176.430 176.300 0.007 0.000 1.252 317 D CA -0.473 53.539 54.000 0.021 0.000 0.999 317 D CB 1.322 42.132 40.800 0.016 0.000 1.093 317 D HN 0.269 nan 8.370 nan 0.000 0.515 318 R N -0.521 119.978 120.500 -0.002 0.000 2.476 318 R HA 0.154 4.498 4.340 0.007 0.000 0.276 318 R C 0.774 177.068 176.300 -0.010 0.000 0.941 318 R CA -0.452 55.643 56.100 -0.008 0.000 1.088 318 R CB 0.026 30.318 30.300 -0.014 0.000 1.216 318 R HN 0.459 nan 8.270 nan 0.000 0.533 319 R N 1.003 121.496 120.500 -0.011 0.000 2.560 319 R HA 0.255 4.599 4.340 0.007 0.000 0.270 319 R C -0.588 175.709 176.300 -0.004 0.000 1.074 319 R CA 0.127 56.220 56.100 -0.012 0.000 1.140 319 R CB 0.890 31.179 30.300 -0.018 0.000 1.073 319 R HN -0.036 nan 8.270 nan 0.000 0.527 320 S N 1.150 116.848 115.700 -0.004 0.000 2.572 320 S HA 0.419 4.893 4.470 0.007 0.000 0.274 320 S C -1.367 173.232 174.600 -0.003 0.000 1.150 320 S CA -0.618 57.583 58.200 0.001 0.000 0.944 320 S CB 1.442 64.645 63.200 0.006 0.000 1.071 320 S HN 0.728 nan 8.310 nan 0.000 0.479 321 T N 1.824 116.377 114.554 -0.002 0.000 2.907 321 T HA 0.648 5.002 4.350 0.007 0.000 0.292 321 T C -0.770 173.929 174.700 -0.001 0.000 1.043 321 T CA -0.748 61.350 62.100 -0.003 0.000 1.003 321 T CB 1.789 70.655 68.868 -0.004 0.000 1.084 321 T HN 0.474 nan 8.240 nan 0.000 0.483 322 Q N 0.903 120.702 119.800 -0.002 0.000 2.788 322 Q HA 0.541 4.885 4.340 0.007 0.000 0.261 322 Q C 0.809 176.808 176.000 -0.002 0.000 1.029 322 Q CA 0.875 56.678 55.803 -0.001 0.000 0.848 322 Q CB 0.047 28.785 28.738 -0.001 0.000 1.185 322 Q HN 1.358 nan 8.270 nan 0.000 0.482 323 G N 2.261 111.060 108.800 -0.001 0.000 2.652 323 G HA2 -0.370 3.594 3.960 0.007 0.000 0.278 323 G HA3 -0.370 3.594 3.960 0.007 0.000 0.278 323 G C 0.693 175.592 174.900 -0.002 0.000 1.263 323 G CA 0.242 45.341 45.100 -0.001 0.000 0.966 323 G HN 0.501 nan 8.290 nan 0.000 0.544 324 N N 0.829 119.526 118.700 -0.004 0.000 2.409 324 N HA 0.198 4.942 4.740 0.007 0.000 0.174 324 N C 1.258 176.763 175.510 -0.008 0.000 1.037 324 N CA 0.470 53.517 53.050 -0.006 0.000 0.898 324 N CB -0.074 38.409 38.487 -0.006 0.000 1.010 324 N HN 0.578 nan 8.380 nan 0.000 0.445 325 M N 1.156 120.751 119.600 -0.007 0.000 2.239 325 M HA 0.149 4.633 4.480 0.007 0.000 0.348 325 M C 0.070 176.365 176.300 -0.009 0.000 1.239 325 M CA 0.251 55.546 55.300 -0.008 0.000 1.114 325 M CB 1.006 33.602 32.600 -0.006 0.000 1.641 325 M HN -0.148 nan 8.290 nan 0.000 0.453 326 I N 2.683 123.246 120.570 -0.012 0.000 2.363 326 I HA 0.002 4.176 4.170 0.007 0.000 0.292 326 I C 1.101 177.212 176.117 -0.010 0.000 1.075 326 I CA 0.036 61.328 61.300 -0.013 0.000 1.333 326 I CB 0.853 38.842 38.000 -0.019 0.000 1.415 326 I HN 0.842 nan 8.210 nan 0.000 0.502 327 S N 3.594 119.290 115.700 -0.006 0.000 2.517 327 S HA 0.329 4.803 4.470 0.007 0.000 0.214 327 S C 0.631 175.230 174.600 -0.001 0.000 0.991 327 S CA -0.047 58.151 58.200 -0.003 0.000 0.906 327 S CB 0.524 63.724 63.200 -0.000 0.000 0.789 327 S HN 0.722 nan 8.310 nan 0.000 0.513 328 G N 0.043 108.841 108.800 -0.004 0.000 2.703 328 G HA2 0.589 4.553 3.960 0.007 0.000 0.294 328 G HA3 0.589 4.553 3.960 0.007 0.000 0.294 328 G C -0.440 174.454 174.900 -0.010 0.000 1.451 328 G CA -0.961 44.137 45.100 -0.002 0.000 0.869 328 G HN 0.095 nan 8.290 nan 0.000 0.516 329 R N -0.475 120.017 120.500 -0.013 0.000 2.521 329 R HA 0.168 4.512 4.340 0.007 0.000 0.289 329 R C 0.248 176.533 176.300 -0.024 0.000 0.936 329 R CA 0.593 56.678 56.100 -0.026 0.000 1.089 329 R CB 0.973 31.252 30.300 -0.036 0.000 1.348 329 R HN 0.600 nan 8.270 nan 0.000 0.536 330 D N -0.495 119.900 120.400 -0.008 0.000 2.479 330 D HA 0.058 4.702 4.640 0.007 0.000 0.218 330 D C -0.007 176.301 176.300 0.014 0.000 1.177 330 D CA -0.243 53.758 54.000 0.001 0.000 0.830 330 D CB 0.489 41.294 40.800 0.008 0.000 1.014 330 D HN -0.225 nan 8.370 nan 0.000 0.503 331 V N 1.159 121.081 119.914 0.013 0.000 2.585 331 V HA 0.093 4.217 4.120 0.007 0.000 0.296 331 V C 0.829 176.929 176.094 0.011 0.000 1.035 331 V CA -0.218 62.098 62.300 0.026 0.000 1.084 331 V CB 0.429 32.268 31.823 0.026 0.000 0.953 331 V HN 0.177 nan 8.190 nan 0.000 0.483 332 R N 4.043 124.554 120.500 0.019 0.000 2.207 332 R HA 0.357 4.701 4.340 0.007 0.000 0.334 332 R C 0.341 176.568 176.300 -0.120 0.000 1.013 332 R CA -0.384 55.661 56.100 -0.091 0.000 0.858 332 R CB 1.216 31.445 30.300 -0.118 0.000 1.094 332 R HN 0.683 nan 8.270 nan 0.000 0.457 333 K N 0.976 121.277 120.400 -0.165 0.000 2.373 333 K HA 0.174 4.498 4.320 0.007 0.000 0.200 333 K C -0.100 176.419 176.600 -0.134 0.000 1.054 333 K CA 0.170 56.410 56.287 -0.079 0.000 1.065 333 K CB 1.243 33.734 32.500 -0.015 0.000 0.886 333 K HN 0.184 nan 8.250 nan 0.000 0.546 334 V N 1.998 121.720 119.914 -0.320 0.000 2.409 334 V HA 0.348 4.472 4.120 0.007 0.000 0.291 334 V C -1.262 174.574 176.094 -0.430 0.000 1.020 334 V CA -0.831 61.340 62.300 -0.215 0.000 0.848 334 V CB 0.703 32.469 31.823 -0.095 0.000 0.990 334 V HN 0.042 nan 8.190 nan 0.000 0.430 335 Y N 3.605 123.956 120.300 0.085 0.000 2.462 335 Y HA 0.586 5.140 4.550 0.007 0.000 0.346 335 Y C 0.233 176.191 175.900 0.096 0.000 0.976 335 Y CA -0.978 57.173 58.100 0.084 0.000 1.044 335 Y CB 1.886 40.398 38.460 0.087 0.000 1.230 335 Y HN 0.465 nan 8.280 nan 0.000 0.455 336 I N 2.698 123.415 120.570 0.244 0.000 2.452 336 I HA 0.038 4.212 4.170 0.007 0.000 0.287 336 I C 0.944 177.164 176.117 0.171 0.000 1.079 336 I CA 0.309 61.709 61.300 0.166 0.000 1.387 336 I CB 1.001 39.063 38.000 0.104 0.000 1.404 336 I HN 0.853 nan 8.210 nan 0.000 0.522 337 T N 0.357 115.012 114.554 0.169 0.000 3.037 337 T HA 0.118 4.472 4.350 0.007 0.000 0.252 337 T C 0.148 174.867 174.700 0.032 0.000 1.073 337 T CA 0.046 62.226 62.100 0.134 0.000 1.091 337 T CB 0.003 69.025 68.868 0.257 0.000 0.935 337 T HN 0.738 nan 8.240 nan 0.000 0.488 338 D N -0.634 119.795 120.400 0.049 0.000 2.792 338 D HA 0.142 4.786 4.640 0.007 0.000 0.335 338 D C -0.481 175.831 176.300 0.019 0.000 1.353 338 D CA -0.584 53.430 54.000 0.025 0.000 0.839 338 D CB 0.204 41.011 40.800 0.012 0.000 1.396 338 D HN -0.232 nan 8.370 nan 0.000 0.479 339 D N -1.099 119.293 120.400 -0.013 0.000 2.228 339 D HA -0.132 4.512 4.640 0.007 0.000 0.203 339 D C 0.312 176.354 176.300 -0.429 0.000 0.988 339 D CA 1.526 55.408 54.000 -0.198 0.000 0.864 339 D CB 0.008 40.690 40.800 -0.197 0.000 0.928 339 D HN 0.372 nan 8.370 nan 0.000 0.469 340 Y N -1.040 119.309 120.300 0.081 0.000 2.675 340 Y HA 0.166 4.720 4.550 0.006 0.000 0.248 340 Y C 0.367 176.375 175.900 0.180 0.000 1.161 340 Y CA -0.360 57.810 58.100 0.117 0.000 1.203 340 Y CB 0.759 39.295 38.460 0.126 0.000 1.262 340 Y HN -0.197 nan 8.280 nan 0.000 0.544 341 T N -1.689 113.021 114.554 0.261 0.000 2.896 341 T HA 0.925 5.279 4.350 0.007 0.000 0.297 341 T C -0.786 174.052 174.700 0.229 0.000 1.108 341 T CA -0.874 61.401 62.100 0.292 0.000 1.004 341 T CB 2.306 71.376 68.868 0.337 0.000 1.159 341 T HN 0.073 nan 8.240 nan 0.000 0.499 342 A N 1.440 124.408 122.820 0.246 0.000 2.520 342 A HA 0.872 5.196 4.320 0.007 0.000 0.298 342 A C -0.133 177.585 177.584 0.223 0.000 1.051 342 A CA -0.758 51.409 52.037 0.215 0.000 0.690 342 A CB 1.547 20.645 19.000 0.164 0.000 1.281 342 A HN 1.531 nan 8.150 nan 0.000 0.402 343 T N -0.655 114.032 114.554 0.222 0.000 2.841 343 T HA 0.781 5.135 4.350 0.007 0.000 0.283 343 T C 0.020 174.815 174.700 0.158 0.000 1.000 343 T CA -0.114 62.095 62.100 0.181 0.000 0.977 343 T CB 1.761 70.724 68.868 0.157 0.000 0.979 343 T HN 1.643 nan 8.240 nan 0.000 0.446 344 G N 2.035 110.904 108.800 0.115 0.000 2.530 344 G HA2 0.649 4.613 3.960 0.007 0.000 0.316 344 G HA3 0.649 4.613 3.960 0.007 0.000 0.316 344 G C -1.237 173.695 174.900 0.053 0.000 1.298 344 G CA -0.805 44.343 45.100 0.081 0.000 0.948 344 G HN 0.747 nan 8.290 nan 0.000 0.486 345 I N 1.411 122.002 120.570 0.036 0.000 2.509 345 I HA 0.531 4.705 4.170 0.007 0.000 0.293 345 I C 0.546 176.650 176.117 -0.021 0.000 1.020 345 I CA -0.741 60.541 61.300 -0.031 0.000 1.088 345 I CB 2.322 40.264 38.000 -0.097 0.000 1.267 345 I HN 0.573 nan 8.210 nan 0.000 0.430 346 A N 4.623 127.422 122.820 -0.036 0.000 2.343 346 A HA 0.820 5.144 4.320 0.007 0.000 0.305 346 A C 0.434 177.997 177.584 -0.034 0.000 1.308 346 A CA 0.563 52.588 52.037 -0.020 0.000 0.949 346 A CB -0.617 18.375 19.000 -0.012 0.000 1.148 346 A HN 1.032 nan 8.150 nan 0.000 0.545 347 G N 0.876 109.665 108.800 -0.018 0.000 2.351 347 G HA2 0.480 4.444 3.960 0.007 0.000 0.279 347 G HA3 0.480 4.444 3.960 0.007 0.000 0.279 347 G C -0.124 174.777 174.900 0.001 0.000 1.297 347 G CA 0.042 45.131 45.100 -0.019 0.000 0.886 347 G HN 1.367 nan 8.290 nan 0.000 0.493 348 T N -0.900 113.656 114.554 0.003 0.000 2.802 348 T HA 0.525 4.879 4.350 0.007 0.000 0.305 348 T C 1.853 176.578 174.700 0.041 0.000 1.053 348 T CA 1.068 63.178 62.100 0.018 0.000 1.058 348 T CB 1.316 70.192 68.868 0.014 0.000 0.988 348 T HN 1.952 nan 8.240 nan 0.000 0.539 349 A N 1.619 124.469 122.820 0.051 0.000 1.902 349 A HA 0.148 4.472 4.320 0.007 0.000 0.217 349 A C 2.658 180.297 177.584 0.092 0.000 1.181 349 A CA 1.869 53.957 52.037 0.085 0.000 0.623 349 A CB -1.530 17.515 19.000 0.075 0.000 0.818 349 A HN 1.233 nan 8.150 nan 0.000 0.443 350 A N -0.576 122.279 122.820 0.059 0.000 1.873 350 A HA 0.024 4.348 4.320 0.007 0.000 0.215 350 A C 2.041 179.659 177.584 0.056 0.000 1.186 350 A CA 1.685 53.751 52.037 0.048 0.000 0.616 350 A CB -0.919 18.100 19.000 0.033 0.000 0.823 350 A HN 0.522 nan 8.150 nan 0.000 0.442 351 V N -0.372 119.571 119.914 0.048 0.000 3.241 351 V HA -0.060 4.064 4.120 0.007 0.000 0.269 351 V C 2.469 178.595 176.094 0.054 0.000 1.151 351 V CA 1.438 63.766 62.300 0.046 0.000 1.158 351 V CB -1.052 30.769 31.823 -0.004 0.000 0.764 351 V HN 0.610 nan 8.190 nan 0.000 0.508 352 A N -0.586 122.287 122.820 0.088 0.000 1.942 352 A HA 0.067 4.391 4.320 0.007 0.000 0.209 352 A C 2.192 179.900 177.584 0.206 0.000 1.214 352 A CA 1.160 53.290 52.037 0.154 0.000 0.686 352 A CB -0.160 18.948 19.000 0.179 0.000 0.871 352 A HN 0.251 nan 8.150 nan 0.000 0.460 353 V N 0.151 120.131 119.914 0.110 0.000 2.719 353 V HA -0.070 4.053 4.120 0.007 0.000 0.252 353 V C 2.067 178.092 176.094 -0.114 0.000 1.065 353 V CA 1.845 64.039 62.300 -0.176 0.000 1.086 353 V CB -0.358 31.345 31.823 -0.200 0.000 0.700 353 V HN 0.509 nan 8.190 nan 0.000 0.467 354 E N -0.816 119.393 120.200 0.015 0.000 2.230 354 E HA -0.098 4.256 4.350 0.007 0.000 0.192 354 E C 1.901 178.551 176.600 0.083 0.000 0.987 354 E CA 0.898 57.317 56.400 0.031 0.000 0.841 354 E CB -0.108 29.624 29.700 0.052 0.000 0.783 354 E HN 0.651 nan 8.360 nan 0.000 0.481 355 F N 1.497 121.425 119.950 -0.036 0.000 2.187 355 F HA -0.008 4.523 4.527 0.006 0.000 0.295 355 F C 2.341 178.142 175.800 0.001 0.000 1.091 355 F CA 1.133 59.116 58.000 -0.029 0.000 1.308 355 F CB -0.177 38.797 39.000 -0.042 0.000 1.030 355 F HN -0.041 nan 8.300 nan 0.000 0.487 356 A N -0.212 122.733 122.820 0.209 0.000 1.930 356 A HA -0.172 4.152 4.320 0.007 0.000 0.217 356 A C 2.284 179.896 177.584 0.046 0.000 1.175 356 A CA 1.563 53.695 52.037 0.159 0.000 0.627 356 A CB -0.702 18.388 19.000 0.150 0.000 0.815 356 A HN 0.366 nan 8.150 nan 0.000 0.443 357 R N -1.039 119.431 120.500 -0.050 0.000 2.075 357 R HA -0.092 4.252 4.340 0.007 0.000 0.232 357 R C 2.019 178.286 176.300 -0.055 0.000 1.126 357 R CA 1.531 57.585 56.100 -0.077 0.000 0.963 357 R CB -0.331 29.908 30.300 -0.101 0.000 0.858 357 R HN 0.442 nan 8.270 nan 0.000 0.435 358 L N -0.162 121.021 121.223 -0.068 0.000 2.093 358 L HA -0.145 4.199 4.340 0.007 0.000 0.208 358 L C 1.896 178.725 176.870 -0.067 0.000 1.085 358 L CA 1.662 56.440 54.840 -0.103 0.000 0.755 358 L CB -0.721 41.231 42.059 -0.177 0.000 0.904 358 L HN 0.200 nan 8.230 nan 0.000 0.435 359 Y N 0.097 120.278 120.300 -0.199 0.000 2.242 359 Y HA -0.073 4.480 4.550 0.006 0.000 0.291 359 Y C 2.338 178.188 175.900 -0.082 0.000 1.137 359 Y CA 1.226 59.228 58.100 -0.163 0.000 1.181 359 Y CB -0.547 37.823 38.460 -0.149 0.000 0.989 359 Y HN 0.230 nan 8.280 nan 0.000 0.527 360 A N -0.863 121.915 122.820 -0.071 0.000 1.930 360 A HA -0.107 4.217 4.320 0.007 0.000 0.217 360 A C 2.357 179.872 177.584 -0.115 0.000 1.175 360 A CA 1.801 53.766 52.037 -0.120 0.000 0.627 360 A CB -1.220 17.761 19.000 -0.031 0.000 0.815 360 A HN 0.293 nan 8.150 nan 0.000 0.443 361 V N 0.016 119.878 119.914 -0.087 0.000 2.358 361 V HA -0.227 3.897 4.120 0.007 0.000 0.246 361 V C 2.495 178.549 176.094 -0.066 0.000 1.047 361 V CA 2.111 64.369 62.300 -0.070 0.000 1.035 361 V CB -0.638 31.136 31.823 -0.082 0.000 0.658 361 V HN 0.595 nan 8.190 nan 0.000 0.452 362 E N -0.405 119.731 120.200 -0.106 0.000 2.077 362 E HA -0.219 4.135 4.350 0.007 0.000 0.193 362 E C 2.163 178.740 176.600 -0.039 0.000 0.989 362 E CA 1.186 57.542 56.400 -0.074 0.000 0.800 362 E CB -0.073 29.576 29.700 -0.086 0.000 0.746 362 E HN 0.335 nan 8.360 nan 0.000 0.452 363 L N 0.968 122.082 121.223 -0.181 0.000 2.072 363 L HA -0.131 4.213 4.340 0.007 0.000 0.205 363 L C 2.217 179.086 176.870 -0.002 0.000 1.079 363 L CA 1.611 56.353 54.840 -0.164 0.000 0.752 363 L CB -0.450 41.400 42.059 -0.349 0.000 0.906 363 L HN 0.092 nan 8.230 nan 0.000 0.436 364 E N -2.000 118.200 120.200 0.000 0.000 2.285 364 E HA -0.234 4.120 4.350 0.007 0.000 0.194 364 E C 2.034 178.691 176.600 0.094 0.000 0.997 364 E CA 0.397 56.822 56.400 0.042 0.000 0.845 364 E CB 0.128 29.838 29.700 0.018 0.000 0.782 364 E HN 0.542 nan 8.360 nan 0.000 0.491 365 H N -0.808 118.263 119.070 0.001 0.000 2.357 365 H HA -0.177 4.382 4.556 0.006 0.000 0.301 365 H C 1.720 177.063 175.328 0.025 0.000 1.082 365 H CA 2.094 58.145 56.048 0.005 0.000 1.342 365 H CB -0.269 29.494 29.762 0.003 0.000 1.389 365 H HN 0.248 nan 8.280 nan 0.000 0.511 366 Y N 1.040 121.351 120.300 0.018 0.000 2.200 366 Y HA -0.153 4.400 4.550 0.005 0.000 0.290 366 Y C 2.631 178.494 175.900 -0.062 0.000 1.137 366 Y CA 1.988 60.058 58.100 -0.049 0.000 1.163 366 Y CB -0.116 38.334 38.460 -0.016 0.000 0.988 366 Y HN 0.362 nan 8.280 nan 0.000 0.518 367 E N 0.058 120.330 120.200 0.120 0.000 2.153 367 E HA -0.224 4.130 4.350 0.007 0.000 0.194 367 E C 1.908 178.476 176.600 -0.054 0.000 0.988 367 E CA 1.330 57.764 56.400 0.057 0.000 0.811 367 E CB 0.017 29.769 29.700 0.087 0.000 0.746 367 E HN 0.505 nan 8.360 nan 0.000 0.466 368 K N -0.107 120.244 120.400 -0.081 0.000 2.116 368 K HA -0.006 4.318 4.320 0.007 0.000 0.203 368 K C 2.207 178.705 176.600 -0.170 0.000 1.052 368 K CA 0.524 56.751 56.287 -0.101 0.000 0.952 368 K CB 0.098 32.553 32.500 -0.074 0.000 0.729 368 K HN 0.169 nan 8.250 nan 0.000 0.446 369 L N 0.919 121.977 121.223 -0.275 0.000 2.109 369 L HA -0.115 4.229 4.340 0.007 0.000 0.207 369 L C 1.694 178.377 176.870 -0.311 0.000 1.086 369 L CA 1.004 55.654 54.840 -0.317 0.000 0.760 369 L CB 0.019 41.820 42.059 -0.431 0.000 0.910 369 L HN 0.141 nan 8.230 nan 0.000 0.437 370 E N -0.935 119.024 120.200 -0.401 0.000 2.489 370 E HA 0.138 4.492 4.350 0.007 0.000 0.204 370 E C 1.532 178.020 176.600 -0.186 0.000 1.006 370 E CA 0.773 56.955 56.400 -0.363 0.000 0.936 370 E CB 0.972 30.274 29.700 -0.663 0.000 1.002 370 E HN 0.393 nan 8.360 nan 0.000 0.488 371 G N 1.313 110.033 108.800 -0.134 0.000 2.253 371 G HA2 -0.306 3.658 3.960 0.007 0.000 0.251 371 G HA3 -0.306 3.658 3.960 0.007 0.000 0.251 371 G C 0.533 175.432 174.900 -0.001 0.000 0.998 371 G CA 0.624 45.692 45.100 -0.054 0.000 0.621 371 G HN 0.318 nan 8.290 nan 0.000 0.524 372 V N -2.873 117.057 119.914 0.026 0.000 3.040 372 V HA 0.914 5.038 4.120 0.007 0.000 0.312 372 V C -2.490 173.719 176.094 0.193 0.000 1.115 372 V CA -2.458 59.905 62.300 0.105 0.000 0.998 372 V CB 2.186 34.083 31.823 0.124 0.000 1.042 372 V HN 0.085 nan 8.190 nan 0.000 0.433 373 P HA 0.292 nan 4.420 nan 0.000 0.274 373 P C -0.555 176.869 177.300 0.206 0.000 1.237 373 P CA -0.345 62.877 63.100 0.204 0.000 0.793 373 P CB 0.743 32.526 31.700 0.137 0.000 0.977 374 L N 1.855 123.113 121.223 0.058 0.000 2.467 374 L HA 0.157 4.501 4.340 0.007 0.000 0.270 374 L C 1.017 177.863 176.870 -0.040 0.000 1.205 374 L CA 0.608 55.327 54.840 -0.202 0.000 0.828 374 L CB -0.350 41.467 42.059 -0.404 0.000 1.101 374 L HN 0.508 nan 8.230 nan 0.000 0.479 375 T N 0.059 114.589 114.554 -0.040 0.000 2.813 375 T HA 0.079 4.433 4.350 0.007 0.000 0.297 375 T C 1.097 175.821 174.700 0.040 0.000 1.036 375 T CA -0.184 61.955 62.100 0.066 0.000 1.044 375 T CB 0.158 69.065 68.868 0.065 0.000 0.993 375 T HN 0.425 nan 8.240 nan 0.000 0.535 376 F N 1.403 121.331 119.950 -0.036 0.000 2.171 376 F HA 0.047 4.579 4.527 0.008 0.000 0.300 376 F C 2.592 178.341 175.800 -0.086 0.000 1.090 376 F CA 1.500 59.470 58.000 -0.050 0.000 1.293 376 F CB -0.948 38.021 39.000 -0.052 0.000 1.013 376 F HN 0.754 nan 8.300 nan 0.000 0.486 377 A N -0.037 122.760 122.820 -0.039 0.000 1.933 377 A HA -0.068 4.256 4.320 0.007 0.000 0.218 377 A C 2.491 179.915 177.584 -0.266 0.000 1.175 377 A CA 1.647 53.575 52.037 -0.181 0.000 0.628 377 A CB -1.721 17.233 19.000 -0.077 0.000 0.814 377 A HN 0.476 nan 8.150 nan 0.000 0.444 378 G N -0.452 108.227 108.800 -0.202 0.000 2.408 378 G HA2 -0.182 3.782 3.960 0.007 0.000 0.217 378 G HA3 -0.182 3.782 3.960 0.007 0.000 0.217 378 G C 1.664 176.417 174.900 -0.245 0.000 1.150 378 G CA 0.986 45.950 45.100 -0.227 0.000 0.776 378 G HN 0.570 nan 8.290 nan 0.000 0.542 379 K N -0.136 120.105 120.400 -0.266 0.000 2.097 379 K HA 0.088 4.412 4.320 0.007 0.000 0.205 379 K C 2.382 178.880 176.600 -0.170 0.000 1.050 379 K CA 0.728 56.892 56.287 -0.204 0.000 0.938 379 K CB -0.183 32.165 32.500 -0.253 0.000 0.718 379 K HN 0.315 nan 8.250 nan 0.000 0.442 380 I N 1.186 121.518 120.570 -0.398 0.000 2.202 380 I HA -0.284 3.890 4.170 0.007 0.000 0.242 380 I C 2.193 178.125 176.117 -0.308 0.000 1.091 380 I CA 1.056 62.122 61.300 -0.389 0.000 1.368 380 I CB -0.317 37.249 38.000 -0.722 0.000 1.058 380 I HN 0.190 nan 8.210 nan 0.000 0.410 381 N N 0.943 119.437 118.700 -0.342 0.000 2.120 381 N HA -0.174 4.570 4.740 0.007 0.000 0.188 381 N C 1.956 177.415 175.510 -0.085 0.000 1.024 381 N CA 1.323 54.245 53.050 -0.213 0.000 0.852 381 N CB 0.021 38.407 38.487 -0.168 0.000 1.003 381 N HN 0.083 nan 8.380 nan 0.000 0.424 382 R N -0.110 120.351 120.500 -0.065 0.000 2.096 382 R HA -0.082 4.262 4.340 0.007 0.000 0.235 382 R C 1.858 178.161 176.300 0.005 0.000 1.127 382 R CA 0.587 56.689 56.100 0.003 0.000 0.968 382 R CB -0.967 29.355 30.300 0.037 0.000 0.861 382 R HN 0.307 nan 8.270 nan 0.000 0.440 383 L N 0.814 122.007 121.223 -0.050 0.000 2.109 383 L HA 0.022 4.366 4.340 0.007 0.000 0.207 383 L C 2.221 178.911 176.870 -0.301 0.000 1.086 383 L CA 1.707 56.325 54.840 -0.369 0.000 0.760 383 L CB -0.777 40.859 42.059 -0.706 0.000 0.910 383 L HN 0.107 nan 8.230 nan 0.000 0.437 384 A N -0.481 122.316 122.820 -0.038 0.000 1.933 384 A HA -0.173 4.151 4.320 0.007 0.000 0.218 384 A C 2.274 179.916 177.584 0.097 0.000 1.175 384 A CA 1.979 54.130 52.037 0.191 0.000 0.628 384 A CB -0.767 18.451 19.000 0.365 0.000 0.814 384 A HN 0.481 nan 8.150 nan 0.000 0.444 385 I N -1.165 119.426 120.570 0.034 0.000 2.252 385 I HA -0.260 3.914 4.170 0.007 0.000 0.245 385 I C 2.741 178.855 176.117 -0.006 0.000 1.102 385 I CA 1.330 62.645 61.300 0.025 0.000 1.385 385 I CB -0.221 37.786 38.000 0.012 0.000 1.064 385 I HN 0.344 nan 8.210 nan 0.000 0.414 386 M N -0.128 119.431 119.600 -0.068 0.000 2.117 386 M HA -0.199 4.285 4.480 0.007 0.000 0.262 386 M C 2.296 178.606 176.300 0.015 0.000 1.065 386 M CA 1.643 56.864 55.300 -0.131 0.000 1.114 386 M CB -0.089 32.298 32.600 -0.354 0.000 1.361 386 M HN 0.102 nan 8.290 nan 0.000 0.408 387 V N -0.557 119.402 119.914 0.075 0.000 2.453 387 V HA -0.236 3.888 4.120 0.007 0.000 0.247 387 V C 2.209 178.372 176.094 0.115 0.000 1.048 387 V CA 1.675 64.073 62.300 0.163 0.000 1.049 387 V CB -0.781 31.071 31.823 0.049 0.000 0.672 387 V HN 0.455 nan 8.190 nan 0.000 0.457 388 R N 0.470 121.026 120.500 0.094 0.000 2.115 388 R HA -0.089 4.255 4.340 0.007 0.000 0.230 388 R C 2.164 178.502 176.300 0.062 0.000 1.111 388 R CA 1.325 57.475 56.100 0.083 0.000 0.976 388 R CB -0.520 29.832 30.300 0.087 0.000 0.870 388 R HN 0.552 nan 8.270 nan 0.000 0.445 389 G N -0.570 108.261 108.800 0.053 0.000 2.776 389 G HA2 -0.181 3.783 3.960 0.007 0.000 0.209 389 G HA3 -0.181 3.783 3.960 0.007 0.000 0.209 389 G C 0.821 175.751 174.900 0.051 0.000 1.145 389 G CA 0.122 45.245 45.100 0.038 0.000 0.791 389 G HN 0.340 nan 8.290 nan 0.000 0.530 390 N N 0.084 118.830 118.700 0.077 0.000 2.282 390 N HA 0.087 4.831 4.740 0.007 0.000 0.240 390 N C 1.415 176.960 175.510 0.057 0.000 1.182 390 N CA -0.314 52.787 53.050 0.085 0.000 0.874 390 N CB 0.435 39.016 38.487 0.156 0.000 1.126 390 N HN 0.185 nan 8.380 nan 0.000 0.516 391 L N 1.221 122.473 121.223 0.048 0.000 2.131 391 L HA 0.185 4.529 4.340 0.007 0.000 0.206 391 L C 2.268 179.154 176.870 0.027 0.000 1.087 391 L CA 1.493 56.355 54.840 0.037 0.000 0.767 391 L CB -0.489 41.593 42.059 0.038 0.000 0.917 391 L HN 0.112 nan 8.230 nan 0.000 0.441 392 A N -0.402 122.433 122.820 0.026 0.000 1.933 392 A HA -0.058 4.266 4.320 0.007 0.000 0.218 392 A C 2.343 179.938 177.584 0.018 0.000 1.175 392 A CA 1.622 53.671 52.037 0.020 0.000 0.628 392 A CB -0.978 18.034 19.000 0.019 0.000 0.814 392 A HN 0.530 nan 8.150 nan 0.000 0.444 393 A N -0.854 121.979 122.820 0.022 0.000 2.123 393 A HA 0.457 4.781 4.320 0.007 0.000 0.214 393 A C 2.161 179.753 177.584 0.013 0.000 1.152 393 A CA 1.205 53.253 52.037 0.019 0.000 0.728 393 A CB -0.511 18.505 19.000 0.026 0.000 0.814 393 A HN 0.923 nan 8.150 nan 0.000 0.464 394 A N -0.888 121.940 122.820 0.013 0.000 2.169 394 A HA 0.138 4.462 4.320 0.007 0.000 0.212 394 A C 1.850 179.436 177.584 0.003 0.000 1.153 394 A CA 0.914 52.953 52.037 0.005 0.000 0.756 394 A CB -0.334 18.669 19.000 0.005 0.000 0.813 394 A HN 0.402 nan 8.150 nan 0.000 0.471 395 M N -0.522 119.082 119.600 0.007 0.000 2.506 395 M HA -0.011 4.473 4.480 0.007 0.000 0.260 395 M C 1.664 177.966 176.300 0.003 0.000 1.104 395 M CA 0.775 56.078 55.300 0.005 0.000 1.112 395 M CB -0.779 31.825 32.600 0.007 0.000 1.401 395 M HN 0.434 nan 8.290 nan 0.000 0.473 396 Q N -0.314 119.488 119.800 0.004 0.000 2.123 396 Q HA 0.119 4.463 4.340 0.007 0.000 0.196 396 Q C 1.720 177.720 176.000 0.001 0.000 0.958 396 Q CA 1.697 57.502 55.803 0.003 0.000 0.841 396 Q CB 0.142 28.883 28.738 0.004 0.000 0.915 396 Q HN 0.637 nan 8.270 nan 0.000 0.455 397 G N -0.434 108.365 108.800 -0.001 0.000 3.509 397 G HA2 -0.124 3.840 3.960 0.007 0.000 0.220 397 G HA3 -0.124 3.840 3.960 0.007 0.000 0.220 397 G C -0.094 174.801 174.900 -0.009 0.000 0.951 397 G CA -0.480 44.617 45.100 -0.004 0.000 0.844 397 G HN 0.143 nan 8.290 nan 0.000 0.568 398 L N 2.396 123.615 121.223 -0.007 0.000 2.697 398 L HA 0.451 4.795 4.340 0.007 0.000 0.239 398 L C 0.603 177.457 176.870 -0.026 0.000 1.430 398 L CA 0.117 54.950 54.840 -0.012 0.000 1.193 398 L CB -0.321 41.738 42.059 0.000 0.000 1.516 398 L HN 0.326 nan 8.230 nan 0.000 0.439 399 L N 1.391 122.593 121.223 -0.035 0.000 2.349 399 L HA 0.660 5.004 4.340 0.007 0.000 0.275 399 L C 0.277 177.088 176.870 -0.099 0.000 1.115 399 L CA 0.017 54.826 54.840 -0.053 0.000 0.820 399 L CB 0.960 42.997 42.059 -0.037 0.000 1.135 399 L HN 0.326 nan 8.230 nan 0.000 0.445 400 A N 6.773 129.495 122.820 -0.163 0.000 2.457 400 A HA 0.557 4.881 4.320 0.007 0.000 0.283 400 A C -1.238 176.163 177.584 -0.305 0.000 1.166 400 A CA -0.466 51.395 52.037 -0.292 0.000 0.740 400 A CB 0.424 19.114 19.000 -0.517 0.000 1.181 400 A HN 0.638 nan 8.150 nan 0.000 0.446 401 L N 5.082 126.190 121.223 -0.191 0.000 2.262 401 L HA 0.434 4.778 4.340 0.007 0.000 0.288 401 L C -2.111 174.700 176.870 -0.098 0.000 1.035 401 L CA -1.702 53.075 54.840 -0.104 0.000 0.820 401 L CB 1.825 43.873 42.059 -0.019 0.000 1.204 401 L HN 0.509 nan 8.230 nan 0.000 0.424 402 P HA 0.354 nan 4.420 nan 0.000 0.282 402 P C -1.265 176.129 177.300 0.156 0.000 1.259 402 P CA -0.700 62.363 63.100 -0.061 0.000 0.826 402 P CB 2.535 34.108 31.700 -0.211 0.000 1.064 403 L N 2.264 123.573 121.223 0.143 0.000 2.381 403 L HA 0.536 4.880 4.340 0.007 0.000 0.274 403 L C -1.335 175.655 176.870 0.200 0.000 0.988 403 L CA -0.893 54.069 54.840 0.204 0.000 0.824 403 L CB 1.521 43.663 42.059 0.138 0.000 1.263 403 L HN 0.201 nan 8.230 nan 0.000 0.410 404 L N 5.066 126.450 121.223 0.268 0.000 2.322 404 L HA 0.950 5.294 4.340 0.007 0.000 0.281 404 L C -0.713 176.316 176.870 0.266 0.000 1.014 404 L CA -0.038 54.955 54.840 0.256 0.000 0.815 404 L CB 1.553 43.785 42.059 0.288 0.000 1.247 404 L HN 0.767 nan 8.230 nan 0.000 0.421 405 A N 3.271 126.247 122.820 0.260 0.000 2.355 405 A HA 0.974 5.298 4.320 0.007 0.000 0.317 405 A C -0.291 177.476 177.584 0.306 0.000 1.094 405 A CA 0.129 52.316 52.037 0.250 0.000 0.764 405 A CB 1.383 20.500 19.000 0.195 0.000 1.230 405 A HN 1.030 nan 8.150 nan 0.000 0.448 406 G N -0.646 108.322 108.800 0.280 0.000 2.623 406 G HA2 0.512 4.476 3.960 0.007 0.000 0.290 406 G HA3 0.512 4.476 3.960 0.007 0.000 0.290 406 G C -2.181 172.759 174.900 0.067 0.000 1.437 406 G CA -0.411 44.859 45.100 0.282 0.000 0.798 406 G HN 0.913 nan 8.290 nan 0.000 0.488 407 Y N 0.915 121.200 120.300 -0.024 0.000 2.331 407 Y HA 0.517 5.071 4.550 0.007 0.000 0.334 407 Y C -0.809 174.921 175.900 -0.282 0.000 0.960 407 Y CA -0.863 57.164 58.100 -0.122 0.000 1.130 407 Y CB 2.115 40.627 38.460 0.087 0.000 1.164 407 Y HN 0.447 nan 8.280 nan 0.000 0.458 408 D N 5.770 125.747 120.400 -0.705 0.000 2.393 408 D HA 0.039 4.683 4.640 0.007 0.000 0.232 408 D C 0.816 176.796 176.300 -0.534 0.000 1.192 408 D CA 0.182 53.837 54.000 -0.575 0.000 0.882 408 D CB 0.718 41.189 40.800 -0.548 0.000 1.038 408 D HN 0.743 nan 8.370 nan 0.000 0.499 409 I N 4.019 124.298 120.570 -0.485 0.000 2.567 409 I HA -0.194 3.980 4.170 0.007 0.000 0.257 409 I C 1.233 177.192 176.117 -0.263 0.000 1.184 409 I CA 1.272 62.321 61.300 -0.419 0.000 1.451 409 I CB -0.112 37.453 38.000 -0.727 0.000 1.089 409 I HN 0.429 nan 8.210 nan 0.000 0.441 410 H N 0.253 119.227 119.070 -0.159 0.000 2.529 410 H HA 0.482 5.041 4.556 0.006 0.000 0.277 410 H C 0.820 176.079 175.328 -0.114 0.000 1.004 410 H CA 0.241 56.227 56.048 -0.104 0.000 1.167 410 H CB -0.683 29.038 29.762 -0.067 0.000 1.445 410 H HN 0.292 nan 8.280 nan 0.000 0.554 411 A N 0.333 123.101 122.820 -0.087 0.000 2.351 411 A HA 0.282 4.606 4.320 0.007 0.000 0.257 411 A C 1.348 178.886 177.584 -0.077 0.000 1.087 411 A CA -0.092 51.875 52.037 -0.117 0.000 0.798 411 A CB 0.639 19.495 19.000 -0.241 0.000 1.033 411 A HN 0.284 nan 8.150 nan 0.000 0.488 412 S N 0.330 115.994 115.700 -0.059 0.000 2.343 412 S HA -0.106 4.368 4.470 0.007 0.000 0.219 412 S C 0.716 175.293 174.600 -0.039 0.000 1.033 412 S CA 1.571 59.749 58.200 -0.037 0.000 1.014 412 S CB -0.236 62.946 63.200 -0.029 0.000 0.915 412 S HN 0.860 nan 8.310 nan 0.000 0.435 413 D N 1.501 121.867 120.400 -0.056 0.000 2.396 413 D HA 0.311 4.955 4.640 0.007 0.000 0.225 413 D C -2.107 174.149 176.300 -0.074 0.000 1.121 413 D CA -2.521 51.450 54.000 -0.048 0.000 0.853 413 D CB 1.361 42.136 40.800 -0.042 0.000 1.043 413 D HN -0.067 nan 8.370 nan 0.000 0.500 414 P HA -0.108 nan 4.420 nan 0.000 0.222 414 P C 1.212 178.532 177.300 0.034 0.000 1.147 414 P CA 0.749 63.858 63.100 0.016 0.000 0.790 414 P CB 0.363 32.121 31.700 0.097 0.000 0.780 415 Q N -0.535 119.270 119.800 0.008 0.000 2.123 415 Q HA -0.039 4.305 4.340 0.007 0.000 0.199 415 Q C 1.518 177.501 176.000 -0.030 0.000 0.966 415 Q CA 1.732 57.542 55.803 0.012 0.000 0.845 415 Q CB -0.514 28.233 28.738 0.015 0.000 0.907 415 Q HN 0.347 nan 8.270 nan 0.000 0.439 416 S N -1.296 114.362 115.700 -0.069 0.000 2.588 416 S HA 0.479 4.953 4.470 0.007 0.000 0.245 416 S C 1.134 175.619 174.600 -0.191 0.000 1.021 416 S CA 0.121 58.264 58.200 -0.094 0.000 1.006 416 S CB 0.754 63.920 63.200 -0.057 0.000 0.830 416 S HN 0.234 nan 8.310 nan 0.000 0.468 417 A N 1.103 123.731 122.820 -0.319 0.000 2.208 417 A HA 0.528 4.852 4.320 0.007 0.000 0.209 417 A C 1.327 178.521 177.584 -0.651 0.000 1.161 417 A CA 0.272 51.940 52.037 -0.615 0.000 0.782 417 A CB -0.786 17.564 19.000 -1.083 0.000 0.816 417 A HN 0.677 nan 8.150 nan 0.000 0.477 418 G N 0.011 108.602 108.800 -0.348 0.000 2.483 418 G HA2 0.471 4.435 3.960 0.007 0.000 0.248 418 G HA3 0.471 4.435 3.960 0.007 0.000 0.248 418 G C -0.158 174.624 174.900 -0.197 0.000 1.248 418 G CA -0.419 44.567 45.100 -0.190 0.000 0.838 418 G HN 0.246 nan 8.290 nan 0.000 0.566 419 R N 0.879 121.280 120.500 -0.165 0.000 2.673 419 R HA 0.469 4.813 4.340 0.007 0.000 0.281 419 R C -1.101 175.253 176.300 0.089 0.000 0.991 419 R CA -0.733 55.306 56.100 -0.103 0.000 0.896 419 R CB 2.262 32.331 30.300 -0.384 0.000 1.201 419 R HN 0.473 nan 8.270 nan 0.000 0.457 420 I N 2.143 122.782 120.570 0.114 0.000 2.478 420 I HA 0.382 4.556 4.170 0.007 0.000 0.287 420 I C -0.611 175.589 176.117 0.138 0.000 1.042 420 I CA -0.974 60.408 61.300 0.137 0.000 1.067 420 I CB 2.358 40.407 38.000 0.082 0.000 1.233 420 I HN 0.092 nan 8.210 nan 0.000 0.431 421 V N 4.570 124.583 119.914 0.166 0.000 2.588 421 V HA 0.558 4.682 4.120 0.007 0.000 0.304 421 V C -0.077 176.032 176.094 0.024 0.000 1.042 421 V CA -0.565 61.780 62.300 0.074 0.000 0.877 421 V CB 1.912 33.778 31.823 0.072 0.000 0.996 421 V HN 0.831 nan 8.190 nan 0.000 0.425 422 S N 3.663 119.288 115.700 -0.125 0.000 2.568 422 S HA 0.888 5.362 4.470 0.007 0.000 0.302 422 S C -1.106 173.302 174.600 -0.320 0.000 1.082 422 S CA -0.609 57.559 58.200 -0.054 0.000 1.009 422 S CB 1.699 64.895 63.200 -0.006 0.000 1.069 422 S HN 0.352 nan 8.310 nan 0.000 0.500 423 F N 0.905 120.893 119.950 0.062 0.000 2.563 423 F HA 0.505 5.035 4.527 0.005 0.000 0.316 423 F C 0.045 175.860 175.800 0.026 0.000 1.076 423 F CA -0.769 57.271 58.000 0.068 0.000 0.921 423 F CB 1.845 40.885 39.000 0.066 0.000 1.209 423 F HN 0.756 nan 8.300 nan 0.000 0.462 424 D N 0.922 121.425 120.400 0.171 0.000 2.440 424 D HA 0.526 5.170 4.640 0.007 0.000 0.258 424 D C 0.947 177.306 176.300 0.097 0.000 1.092 424 D CA -0.522 53.531 54.000 0.089 0.000 1.016 424 D CB 0.776 41.591 40.800 0.025 0.000 1.141 424 D HN 0.539 nan 8.370 nan 0.000 0.552 425 A N 0.383 123.233 122.820 0.051 0.000 1.915 425 A HA -0.148 4.176 4.320 0.007 0.000 0.220 425 A C 2.140 179.756 177.584 0.053 0.000 1.198 425 A CA 3.006 55.066 52.037 0.038 0.000 0.647 425 A CB -1.597 17.414 19.000 0.018 0.000 0.825 425 A HN 0.794 nan 8.150 nan 0.000 0.456 426 A N -2.276 120.576 122.820 0.054 0.000 2.172 426 A HA 0.358 4.682 4.320 0.007 0.000 0.216 426 A C 1.911 179.553 177.584 0.097 0.000 1.154 426 A CA 1.442 53.514 52.037 0.058 0.000 0.701 426 A CB -0.963 18.059 19.000 0.035 0.000 0.789 426 A HN 2.155 nan 8.150 nan 0.000 0.465 427 G N -2.267 106.621 108.800 0.148 0.000 2.131 427 G HA2 0.051 4.015 3.960 0.007 0.000 0.201 427 G HA3 0.051 4.015 3.960 0.007 0.000 0.201 427 G C 0.490 175.581 174.900 0.319 0.000 1.000 427 G CA 0.089 45.332 45.100 0.238 0.000 0.680 427 G HN 1.353 nan 8.290 nan 0.000 0.514 428 G N 0.223 109.145 108.800 0.204 0.000 2.372 428 G HA2 0.576 4.540 3.960 0.007 0.000 0.283 428 G HA3 0.576 4.540 3.960 0.007 0.000 0.283 428 G C 0.497 175.416 174.900 0.032 0.000 1.177 428 G CA -0.186 44.961 45.100 0.078 0.000 0.842 428 G HN 0.895 nan 8.290 nan 0.000 0.503 429 W N 1.603 122.789 121.300 -0.190 0.000 2.578 429 W HA 0.710 5.372 4.660 0.003 0.000 0.353 429 W C -1.139 175.182 176.519 -0.330 0.000 1.088 429 W CA -1.605 55.429 57.345 -0.519 0.000 1.235 429 W CB 1.409 30.480 29.460 -0.648 0.000 1.362 429 W HN 0.409 nan 8.180 nan 0.000 0.592 430 N N 1.447 120.052 118.700 -0.158 0.000 2.478 430 N HA 0.331 5.075 4.740 0.007 0.000 0.291 430 N C -1.740 173.784 175.510 0.023 0.000 1.090 430 N CA -0.558 52.412 53.050 -0.134 0.000 0.911 430 N CB 1.564 39.950 38.487 -0.168 0.000 1.546 430 N HN 0.463 nan 8.380 nan 0.000 0.500 431 I N 2.591 123.239 120.570 0.130 0.000 2.379 431 I HA 0.125 4.299 4.170 0.007 0.000 0.290 431 I C 0.339 176.476 176.117 0.033 0.000 1.063 431 I CA -0.477 60.905 61.300 0.136 0.000 1.351 431 I CB 0.584 38.710 38.000 0.210 0.000 1.410 431 I HN 0.295 nan 8.210 nan 0.000 0.505 432 E N 7.039 127.241 120.200 0.004 0.000 2.299 432 E HA 0.029 4.383 4.350 0.007 0.000 0.272 432 E C 0.182 176.747 176.600 -0.059 0.000 1.043 432 E CA 0.233 56.602 56.400 -0.053 0.000 0.895 432 E CB 0.747 30.403 29.700 -0.074 0.000 1.011 432 E HN 0.568 nan 8.360 nan 0.000 0.432 433 E N 1.773 121.926 120.200 -0.079 0.000 2.481 433 E HA -0.018 4.336 4.350 0.007 0.000 0.198 433 E C 0.999 177.537 176.600 -0.102 0.000 1.027 433 E CA 0.004 56.362 56.400 -0.068 0.000 0.900 433 E CB 0.425 30.095 29.700 -0.051 0.000 0.993 433 E HN 0.471 nan 8.360 nan 0.000 0.482 434 E N -0.167 119.921 120.200 -0.188 0.000 2.447 434 E HA -0.001 4.353 4.350 0.007 0.000 0.195 434 E C 1.119 177.482 176.600 -0.396 0.000 1.028 434 E CA 0.574 56.800 56.400 -0.290 0.000 0.876 434 E CB 0.307 29.756 29.700 -0.418 0.000 0.885 434 E HN 0.326 nan 8.360 nan 0.000 0.500 435 G N 0.120 108.735 108.800 -0.307 0.000 2.279 435 G HA2 -0.274 3.690 3.960 0.007 0.000 0.223 435 G HA3 -0.274 3.690 3.960 0.007 0.000 0.223 435 G C -0.177 174.529 174.900 -0.323 0.000 1.015 435 G CA 0.317 45.240 45.100 -0.295 0.000 0.621 435 G HN 0.314 nan 8.290 nan 0.000 0.506 436 Y N -1.309 118.793 120.300 -0.331 0.000 2.638 436 Y HA 0.881 5.435 4.550 0.007 0.000 0.335 436 Y C -0.694 175.140 175.900 -0.111 0.000 1.155 436 Y CA -1.159 56.814 58.100 -0.212 0.000 1.046 436 Y CB 1.153 39.444 38.460 -0.282 0.000 1.303 436 Y HN 0.497 nan 8.280 nan 0.000 0.460 437 Q N 1.390 121.283 119.800 0.154 0.000 2.633 437 Q HA 0.859 5.203 4.340 0.007 0.000 0.289 437 Q C -2.138 173.942 176.000 0.132 0.000 0.940 437 Q CA -0.125 55.736 55.803 0.096 0.000 0.785 437 Q CB 2.443 31.193 28.738 0.020 0.000 1.467 437 Q HN 1.430 nan 8.270 nan 0.000 0.401 438 A N 0.804 123.683 122.820 0.098 0.000 2.574 438 A HA 0.828 5.152 4.320 0.007 0.000 0.297 438 A C -1.386 176.231 177.584 0.055 0.000 1.062 438 A CA -0.010 52.076 52.037 0.082 0.000 0.686 438 A CB 1.265 20.316 19.000 0.085 0.000 1.285 438 A HN 1.267 nan 8.150 nan 0.000 0.403 439 V N -1.021 118.924 119.914 0.052 0.000 2.962 439 V HA 1.045 5.168 4.120 0.007 0.000 0.313 439 V C 0.332 176.442 176.094 0.028 0.000 1.099 439 V CA -0.028 62.293 62.300 0.036 0.000 0.971 439 V CB 0.899 32.747 31.823 0.041 0.000 1.028 439 V HN 2.884 nan 8.190 nan 0.000 0.430 440 G N 2.123 110.932 108.800 0.015 0.000 2.462 440 G HA2 0.130 4.094 3.960 0.007 0.000 0.685 440 G HA3 0.130 4.094 3.960 0.007 0.000 0.685 440 G C 0.463 175.371 174.900 0.014 0.000 1.295 440 G CA 0.311 45.420 45.100 0.014 0.000 0.941 440 G HN 2.215 nan 8.290 nan 0.000 0.554 441 S N -1.281 114.433 115.700 0.024 0.000 2.469 441 S HA 0.208 4.682 4.470 0.007 0.000 0.238 441 S C 1.914 176.558 174.600 0.074 0.000 0.998 441 S CA 1.860 60.081 58.200 0.036 0.000 0.957 441 S CB 0.117 63.343 63.200 0.042 0.000 0.764 441 S HN 2.158 nan 8.310 nan 0.000 0.514 442 G N 0.972 109.830 108.800 0.096 0.000 3.575 442 G HA2 0.282 4.246 3.960 0.007 0.000 0.273 442 G HA3 0.282 4.246 3.960 0.007 0.000 0.273 442 G C 1.139 176.103 174.900 0.108 0.000 1.053 442 G CA 0.288 45.508 45.100 0.199 0.000 0.803 442 G HN 0.594 nan 8.290 nan 0.000 0.528 443 S N 0.546 116.255 115.700 0.016 0.000 2.383 443 S HA -0.103 4.371 4.470 0.007 0.000 0.229 443 S C 2.154 176.722 174.600 -0.052 0.000 1.030 443 S CA 0.730 58.930 58.200 0.000 0.000 1.002 443 S CB -0.218 62.981 63.200 -0.002 0.000 0.829 443 S HN 0.080 nan 8.310 nan 0.000 0.467 444 L N 0.487 121.591 121.223 -0.198 0.000 2.093 444 L HA 0.182 4.526 4.340 0.007 0.000 0.208 444 L C 2.285 178.997 176.870 -0.263 0.000 1.085 444 L CA 1.225 55.896 54.840 -0.282 0.000 0.755 444 L CB -1.608 40.177 42.059 -0.455 0.000 0.904 444 L HN 0.261 nan 8.230 nan 0.000 0.435 445 F N -0.349 119.608 119.950 0.013 0.000 2.146 445 F HA -0.079 4.452 4.527 0.007 0.000 0.298 445 F C 2.479 178.283 175.800 0.006 0.000 1.096 445 F CA 0.922 58.926 58.000 0.007 0.000 1.275 445 F CB -1.334 37.664 39.000 -0.002 0.000 1.008 445 F HN 0.050 nan 8.300 nan 0.000 0.480 446 A N -0.162 122.761 122.820 0.170 0.000 1.930 446 A HA -0.169 4.155 4.320 0.007 0.000 0.217 446 A C 2.201 179.805 177.584 0.033 0.000 1.175 446 A CA 1.511 53.607 52.037 0.098 0.000 0.627 446 A CB -0.608 18.446 19.000 0.090 0.000 0.815 446 A HN 0.309 nan 8.150 nan 0.000 0.443 447 K N -0.272 120.155 120.400 0.045 0.000 2.155 447 K HA -0.009 4.315 4.320 0.007 0.000 0.203 447 K C 2.154 178.767 176.600 0.022 0.000 1.052 447 K CA 1.310 57.641 56.287 0.073 0.000 0.948 447 K CB -0.066 32.522 32.500 0.146 0.000 0.728 447 K HN 0.393 nan 8.250 nan 0.000 0.448 448 S N -0.076 115.643 115.700 0.032 0.000 2.461 448 S HA -0.073 4.401 4.470 0.007 0.000 0.228 448 S C 1.858 176.468 174.600 0.018 0.000 1.005 448 S CA 0.895 59.118 58.200 0.039 0.000 0.942 448 S CB 0.005 63.241 63.200 0.061 0.000 0.776 448 S HN 0.281 nan 8.310 nan 0.000 0.514 449 S N 1.558 117.263 115.700 0.008 0.000 2.348 449 S HA 0.059 4.533 4.470 0.007 0.000 0.219 449 S C 1.910 176.460 174.600 -0.083 0.000 1.033 449 S CA 0.815 59.015 58.200 0.001 0.000 0.974 449 S CB -0.299 62.923 63.200 0.036 0.000 0.868 449 S HN 0.425 nan 8.310 nan 0.000 0.459 450 M N 1.114 120.582 119.600 -0.219 0.000 2.202 450 M HA -0.109 4.375 4.480 0.007 0.000 0.262 450 M C 2.300 178.308 176.300 -0.488 0.000 1.063 450 M CA 1.373 56.404 55.300 -0.448 0.000 1.097 450 M CB -0.362 31.718 32.600 -0.866 0.000 1.382 450 M HN 0.313 nan 8.290 nan 0.000 0.413 451 K N 0.479 120.670 120.400 -0.348 0.000 2.152 451 K HA -0.160 4.164 4.320 0.007 0.000 0.206 451 K C 1.759 178.384 176.600 0.042 0.000 1.048 451 K CA 1.126 57.395 56.287 -0.030 0.000 0.933 451 K CB 0.210 32.764 32.500 0.090 0.000 0.721 451 K HN 0.168 nan 8.250 nan 0.000 0.447 452 K N 0.047 120.451 120.400 0.008 0.000 2.284 452 K HA 0.062 4.386 4.320 0.007 0.000 0.198 452 K C 1.838 178.458 176.600 0.033 0.000 1.048 452 K CA 0.503 56.809 56.287 0.032 0.000 0.987 452 K CB 0.367 32.883 32.500 0.027 0.000 0.800 452 K HN 0.212 nan 8.250 nan 0.000 0.486 453 L N -0.642 120.592 121.223 0.018 0.000 2.554 453 L HA 0.074 4.418 4.340 0.007 0.000 0.225 453 L C 1.997 178.907 176.870 0.065 0.000 1.104 453 L CA 0.045 54.900 54.840 0.026 0.000 0.866 453 L CB -0.239 41.826 42.059 0.009 0.000 1.047 453 L HN -0.022 nan 8.230 nan 0.000 0.468 454 Y N 1.734 122.005 120.300 -0.049 0.000 2.256 454 Y HA -0.296 4.258 4.550 0.007 0.000 0.288 454 Y C 2.811 178.740 175.900 0.049 0.000 1.155 454 Y CA 1.312 59.419 58.100 0.011 0.000 1.203 454 Y CB -0.216 38.292 38.460 0.079 0.000 0.980 454 Y HN 0.282 nan 8.280 nan 0.000 0.530 455 S N -0.876 114.821 115.700 -0.004 0.000 2.469 455 S HA -0.209 4.265 4.470 0.007 0.000 0.238 455 S C 1.522 176.064 174.600 -0.098 0.000 0.998 455 S CA 1.227 59.389 58.200 -0.064 0.000 0.957 455 S CB -0.443 62.762 63.200 0.010 0.000 0.764 455 S HN 0.662 nan 8.310 nan 0.000 0.514 456 Q N 0.603 120.353 119.800 -0.083 0.000 2.403 456 Q HA 0.224 4.568 4.340 0.007 0.000 0.203 456 Q C -0.442 175.498 176.000 -0.099 0.000 0.932 456 Q CA 0.031 55.792 55.803 -0.070 0.000 0.945 456 Q CB 0.259 28.973 28.738 -0.040 0.000 1.045 456 Q HN 0.400 nan 8.270 nan 0.000 0.511 457 V N 1.995 121.803 119.914 -0.178 0.000 2.389 457 V HA 0.036 4.160 4.120 0.007 0.000 0.264 457 V C 1.057 177.068 176.094 -0.139 0.000 1.049 457 V CA 0.656 62.853 62.300 -0.170 0.000 0.932 457 V CB 0.889 32.558 31.823 -0.256 0.000 1.011 457 V HN 0.356 nan 8.190 nan 0.000 0.475 458 T N -0.738 113.775 114.554 -0.068 0.000 2.969 458 T HA 0.225 4.579 4.350 0.007 0.000 0.258 458 T C 0.185 174.896 174.700 0.019 0.000 0.962 458 T CA 0.230 62.313 62.100 -0.028 0.000 0.903 458 T CB 0.432 69.280 68.868 -0.032 0.000 1.177 458 T HN 0.687 nan 8.240 nan 0.000 0.511 459 D N -0.431 119.955 120.400 -0.022 0.000 2.825 459 D HA 0.326 4.970 4.640 0.007 0.000 0.327 459 D C 1.304 177.346 176.300 -0.431 0.000 1.277 459 D CA -0.125 53.838 54.000 -0.062 0.000 0.950 459 D CB 0.777 41.540 40.800 -0.061 0.000 1.438 459 D HN 0.016 nan 8.370 nan 0.000 0.526 460 G N -0.368 107.975 108.800 -0.762 0.000 2.422 460 G HA2 -0.239 3.725 3.960 0.007 0.000 0.218 460 G HA3 -0.239 3.725 3.960 0.007 0.000 0.218 460 G C 0.995 175.587 174.900 -0.513 0.000 1.146 460 G CA 0.972 45.380 45.100 -1.152 0.000 0.769 460 G HN 0.518 nan 8.290 nan 0.000 0.547 461 D N 0.685 120.909 120.400 -0.293 0.000 2.097 461 D HA -0.118 4.526 4.640 0.007 0.000 0.197 461 D C 3.006 179.221 176.300 -0.142 0.000 0.984 461 D CA 1.613 55.508 54.000 -0.174 0.000 0.826 461 D CB -0.112 40.615 40.800 -0.121 0.000 0.973 461 D HN 0.429 nan 8.370 nan 0.000 0.460 462 S N -0.268 115.350 115.700 -0.137 0.000 2.402 462 S HA -0.041 4.433 4.470 0.007 0.000 0.229 462 S C 2.182 176.739 174.600 -0.072 0.000 1.021 462 S CA 1.225 59.370 58.200 -0.092 0.000 0.974 462 S CB -0.553 62.599 63.200 -0.080 0.000 0.800 462 S HN 0.220 nan 8.310 nan 0.000 0.484 463 G N 1.892 110.627 108.800 -0.108 0.000 2.402 463 G HA2 -0.071 3.893 3.960 0.007 0.000 0.216 463 G HA3 -0.071 3.893 3.960 0.007 0.000 0.216 463 G C 1.349 176.252 174.900 0.004 0.000 1.162 463 G CA 0.861 45.950 45.100 -0.017 0.000 0.777 463 G HN 0.474 nan 8.290 nan 0.000 0.539 464 L N 0.472 121.658 121.223 -0.061 0.000 2.131 464 L HA 0.132 4.476 4.340 0.007 0.000 0.210 464 L C 2.641 179.504 176.870 -0.011 0.000 1.092 464 L CA 1.763 56.588 54.840 -0.025 0.000 0.759 464 L CB -0.404 41.620 42.059 -0.058 0.000 0.903 464 L HN 0.191 nan 8.230 nan 0.000 0.435 465 R N -1.088 119.394 120.500 -0.029 0.000 2.066 465 R HA -0.099 4.245 4.340 0.007 0.000 0.232 465 R C 2.084 178.384 176.300 -0.000 0.000 1.131 465 R CA 1.731 57.816 56.100 -0.025 0.000 0.955 465 R CB -0.264 30.011 30.300 -0.042 0.000 0.851 465 R HN 0.340 nan 8.270 nan 0.000 0.432 466 V N 1.172 121.094 119.914 0.013 0.000 2.407 466 V HA -0.222 3.901 4.120 0.007 0.000 0.248 466 V C 2.472 178.595 176.094 0.049 0.000 1.055 466 V CA 1.855 64.176 62.300 0.034 0.000 1.049 466 V CB -0.626 31.233 31.823 0.061 0.000 0.662 466 V HN 0.501 nan 8.190 nan 0.000 0.455 467 A N -0.218 122.639 122.820 0.062 0.000 1.877 467 A HA -0.147 4.177 4.320 0.007 0.000 0.216 467 A C 2.372 179.999 177.584 0.071 0.000 1.186 467 A CA 2.023 54.104 52.037 0.073 0.000 0.620 467 A CB -0.645 18.405 19.000 0.084 0.000 0.822 467 A HN 0.336 nan 8.150 nan 0.000 0.443 468 V N -0.096 119.855 119.914 0.062 0.000 2.427 468 V HA -0.236 3.888 4.120 0.007 0.000 0.248 468 V C 2.458 178.617 176.094 0.108 0.000 1.051 468 V CA 2.220 64.568 62.300 0.080 0.000 1.048 468 V CB -0.668 31.188 31.823 0.055 0.000 0.666 468 V HN 0.734 nan 8.190 nan 0.000 0.456 469 E N 0.086 120.331 120.200 0.074 0.000 2.106 469 E HA -0.177 4.177 4.350 0.007 0.000 0.192 469 E C 2.260 178.943 176.600 0.139 0.000 0.984 469 E CA 1.130 57.585 56.400 0.092 0.000 0.806 469 E CB -0.180 29.537 29.700 0.029 0.000 0.750 469 E HN 0.584 nan 8.360 nan 0.000 0.458 470 A N 0.571 123.447 122.820 0.093 0.000 1.933 470 A HA -0.148 4.175 4.320 0.007 0.000 0.218 470 A C 2.012 179.659 177.584 0.104 0.000 1.175 470 A CA 0.894 52.979 52.037 0.080 0.000 0.628 470 A CB -0.403 18.623 19.000 0.043 0.000 0.814 470 A HN 0.279 nan 8.150 nan 0.000 0.444 471 L N -2.011 119.280 121.223 0.112 0.000 2.156 471 L HA -0.040 4.304 4.340 0.007 0.000 0.208 471 L C 2.206 179.138 176.870 0.103 0.000 1.095 471 L CA 1.524 56.425 54.840 0.102 0.000 0.770 471 L CB -1.052 41.068 42.059 0.101 0.000 0.914 471 L HN 0.589 nan 8.230 nan 0.000 0.439 472 Y N 0.259 120.577 120.300 0.031 0.000 2.163 472 Y HA -0.223 4.331 4.550 0.007 0.000 0.288 472 Y C 2.345 178.248 175.900 0.004 0.000 1.136 472 Y CA 1.799 59.911 58.100 0.019 0.000 1.147 472 Y CB -0.070 38.402 38.460 0.021 0.000 0.987 472 Y HN 0.216 nan 8.280 nan 0.000 0.509 473 D N -0.004 120.475 120.400 0.132 0.000 2.218 473 D HA -0.168 4.476 4.640 0.007 0.000 0.204 473 D C 2.151 178.435 176.300 -0.028 0.000 0.976 473 D CA 1.230 55.258 54.000 0.046 0.000 0.853 473 D CB -0.273 40.593 40.800 0.109 0.000 0.939 473 D HN 0.508 nan 8.370 nan 0.000 0.481 474 A N 1.058 123.896 122.820 0.030 0.000 1.873 474 A HA 0.005 4.329 4.320 0.007 0.000 0.215 474 A C 2.319 179.869 177.584 -0.056 0.000 1.186 474 A CA 1.884 53.967 52.037 0.078 0.000 0.616 474 A CB -0.556 18.511 19.000 0.112 0.000 0.823 474 A HN 0.224 nan 8.150 nan 0.000 0.442 475 A N -0.504 122.244 122.820 -0.120 0.000 2.015 475 A HA -0.118 4.206 4.320 0.007 0.000 0.219 475 A C 1.797 179.220 177.584 -0.269 0.000 1.163 475 A CA 1.920 53.849 52.037 -0.180 0.000 0.646 475 A CB -0.523 18.362 19.000 -0.193 0.000 0.806 475 A HN 0.471 nan 8.150 nan 0.000 0.448 476 D N -0.076 120.113 120.400 -0.352 0.000 2.144 476 D HA -0.101 4.543 4.640 0.007 0.000 0.200 476 D C 0.867 176.962 176.300 -0.341 0.000 0.978 476 D CA 1.303 55.095 54.000 -0.347 0.000 0.833 476 D CB -0.030 40.573 40.800 -0.329 0.000 0.961 476 D HN 0.397 nan 8.370 nan 0.000 0.470 477 D N -0.810 119.296 120.400 -0.490 0.000 2.407 477 D HA 0.049 4.693 4.640 0.007 0.000 0.208 477 D C -0.372 175.536 176.300 -0.655 0.000 1.083 477 D CA 0.098 53.617 54.000 -0.802 0.000 0.844 477 D CB 0.627 40.431 40.800 -1.660 0.000 0.967 477 D HN 0.198 nan 8.370 nan 0.000 0.506 478 D N -0.193 120.019 120.400 -0.314 0.000 2.620 478 D HA 0.066 4.710 4.640 0.007 0.000 0.252 478 D C 1.073 177.339 176.300 -0.057 0.000 1.207 478 D CA -0.495 53.471 54.000 -0.056 0.000 0.884 478 D CB 1.578 42.473 40.800 0.158 0.000 1.262 478 D HN -0.199 nan 8.370 nan 0.000 0.552 479 S N 2.436 118.111 115.700 -0.041 0.000 2.507 479 S HA -0.042 4.432 4.470 0.007 0.000 0.235 479 S C 1.712 176.297 174.600 -0.024 0.000 0.988 479 S CA 0.614 58.789 58.200 -0.043 0.000 0.944 479 S CB -0.041 63.138 63.200 -0.035 0.000 0.762 479 S HN 0.446 nan 8.310 nan 0.000 0.526 480 A N 0.742 123.561 122.820 -0.002 0.000 2.218 480 A HA 0.323 4.647 4.320 0.007 0.000 0.209 480 A C 0.948 178.533 177.584 0.001 0.000 1.168 480 A CA 0.299 52.338 52.037 0.003 0.000 0.804 480 A CB -0.241 18.769 19.000 0.017 0.000 0.834 480 A HN 0.451 nan 8.150 nan 0.000 0.482 481 T N 0.569 115.121 114.554 -0.004 0.000 2.771 481 T HA 0.521 4.875 4.350 0.007 0.000 0.281 481 T C 0.291 174.969 174.700 -0.037 0.000 0.982 481 T CA -0.017 62.079 62.100 -0.007 0.000 0.978 481 T CB 1.522 70.396 68.868 0.011 0.000 0.930 481 T HN 0.309 nan 8.240 nan 0.000 0.447 482 G N 1.689 110.468 108.800 -0.034 0.000 2.353 482 G HA2 0.549 4.513 3.960 0.007 0.000 0.284 482 G HA3 0.549 4.513 3.960 0.007 0.000 0.284 482 G C 0.435 175.299 174.900 -0.058 0.000 1.172 482 G CA -0.607 44.462 45.100 -0.052 0.000 0.854 482 G HN 0.862 nan 8.290 nan 0.000 0.485 483 G N 1.786 110.532 108.800 -0.091 0.000 2.580 483 G HA2 0.622 4.586 3.960 0.007 0.000 0.278 483 G HA3 0.622 4.586 3.960 0.007 0.000 0.278 483 G C -2.108 172.764 174.900 -0.047 0.000 1.212 483 G CA -1.066 43.981 45.100 -0.089 0.000 0.939 483 G HN 0.576 nan 8.290 nan 0.000 0.513 484 P HA 0.103 nan 4.420 nan 0.000 0.267 484 P C -1.019 176.163 177.300 -0.197 0.000 1.209 484 P CA -0.042 63.017 63.100 -0.069 0.000 0.763 484 P CB 1.162 32.985 31.700 0.205 0.000 0.816 485 D N 3.717 123.879 120.400 -0.396 0.000 2.468 485 D HA 0.082 4.726 4.640 0.007 0.000 0.218 485 D C 0.968 177.044 176.300 -0.374 0.000 1.155 485 D CA -0.437 53.384 54.000 -0.299 0.000 0.924 485 D CB 0.317 40.974 40.800 -0.239 0.000 1.029 485 D HN 0.001 nan 8.370 nan 0.000 0.515 486 L N 3.648 124.761 121.223 -0.184 0.000 2.275 486 L HA -0.095 4.249 4.340 0.007 0.000 0.215 486 L C 2.279 179.133 176.870 -0.026 0.000 1.119 486 L CA 0.748 55.558 54.840 -0.050 0.000 0.790 486 L CB -0.334 41.759 42.059 0.056 0.000 0.919 486 L HN 0.327 nan 8.230 nan 0.000 0.443 487 V N -0.828 119.055 119.914 -0.053 0.000 2.283 487 V HA -0.189 3.935 4.120 0.007 0.000 0.243 487 V C 2.417 178.489 176.094 -0.037 0.000 1.039 487 V CA 1.515 63.797 62.300 -0.031 0.000 1.016 487 V CB -0.427 31.378 31.823 -0.031 0.000 0.650 487 V HN 0.374 nan 8.190 nan 0.000 0.449 488 R N -0.088 120.369 120.500 -0.072 0.000 2.276 488 R HA 0.211 4.555 4.340 0.007 0.000 0.196 488 R C 1.525 177.789 176.300 -0.060 0.000 0.961 488 R CA 0.681 56.744 56.100 -0.061 0.000 1.024 488 R CB 0.120 30.377 30.300 -0.072 0.000 0.940 488 R HN 0.611 nan 8.270 nan 0.000 0.480 489 G N 1.844 110.578 108.800 -0.109 0.000 2.182 489 G HA2 -0.253 3.711 3.960 0.007 0.000 0.248 489 G HA3 -0.253 3.711 3.960 0.007 0.000 0.248 489 G C -0.003 174.813 174.900 -0.140 0.000 1.042 489 G CA -0.131 44.952 45.100 -0.028 0.000 0.775 489 G HN 0.228 nan 8.290 nan 0.000 0.501 490 I N -0.102 120.212 120.570 -0.426 0.000 2.354 490 I HA 0.677 4.851 4.170 0.007 0.000 0.292 490 I C 0.041 175.781 176.117 -0.630 0.000 0.989 490 I CA -0.858 60.255 61.300 -0.312 0.000 1.188 490 I CB 0.913 38.810 38.000 -0.171 0.000 1.342 490 I HN -0.024 nan 8.210 nan 0.000 0.457 491 F N 5.623 125.581 119.950 0.012 0.000 2.611 491 F HA 0.568 5.099 4.527 0.006 0.000 0.324 491 F C -2.278 173.529 175.800 0.011 0.000 1.061 491 F CA -2.511 55.499 58.000 0.017 0.000 0.954 491 F CB 1.059 40.069 39.000 0.015 0.000 1.301 491 F HN 0.194 nan 8.300 nan 0.000 0.482 492 P HA 0.115 nan 4.420 nan 0.000 0.268 492 P C -0.546 176.812 177.300 0.097 0.000 1.208 492 P CA -0.128 63.041 63.100 0.116 0.000 0.777 492 P CB 0.428 32.198 31.700 0.116 0.000 0.875 493 T N -0.642 113.937 114.554 0.043 0.000 2.922 493 T HA 0.778 5.132 4.350 0.007 0.000 0.285 493 T C -0.425 174.283 174.700 0.013 0.000 1.005 493 T CA -0.720 61.389 62.100 0.015 0.000 1.061 493 T CB 1.280 70.125 68.868 -0.039 0.000 1.007 493 T HN 0.440 nan 8.240 nan 0.000 0.502 494 A N 1.231 124.057 122.820 0.011 0.000 2.572 494 A HA 0.744 5.068 4.320 0.007 0.000 0.295 494 A C -1.201 176.397 177.584 0.023 0.000 1.072 494 A CA -0.826 51.225 52.037 0.023 0.000 0.691 494 A CB 1.856 20.876 19.000 0.034 0.000 1.291 494 A HN 0.896 nan 8.150 nan 0.000 0.404 495 V N 1.749 121.689 119.914 0.045 0.000 2.709 495 V HA 0.570 4.694 4.120 0.007 0.000 0.308 495 V C -0.779 175.367 176.094 0.087 0.000 1.062 495 V CA -0.338 61.996 62.300 0.056 0.000 0.901 495 V CB 1.760 33.621 31.823 0.063 0.000 1.003 495 V HN 0.820 nan 8.190 nan 0.000 0.425 496 I N 5.409 126.030 120.570 0.085 0.000 2.465 496 I HA 0.630 4.804 4.170 0.007 0.000 0.291 496 I C -1.173 175.012 176.117 0.114 0.000 1.014 496 I CA -0.572 60.809 61.300 0.135 0.000 1.093 496 I CB 1.417 39.485 38.000 0.114 0.000 1.267 496 I HN 0.560 nan 8.210 nan 0.000 0.431 497 I N 7.119 127.779 120.570 0.149 0.000 2.447 497 I HA 0.441 4.615 4.170 0.007 0.000 0.287 497 I C -1.197 174.928 176.117 0.013 0.000 1.023 497 I CA -0.519 60.828 61.300 0.078 0.000 1.083 497 I CB 1.561 39.644 38.000 0.137 0.000 1.245 497 I HN 0.530 nan 8.210 nan 0.000 0.434 498 D N 4.834 125.139 120.400 -0.157 0.000 2.801 498 D HA 0.441 5.085 4.640 0.007 0.000 0.277 498 D C 0.897 176.686 176.300 -0.851 0.000 1.125 498 D CA -0.599 53.115 54.000 -0.475 0.000 1.102 498 D CB 0.780 41.483 40.800 -0.161 0.000 1.400 498 D HN 0.347 nan 8.370 nan 0.000 0.601 499 A N -0.612 121.666 122.820 -0.903 0.000 2.076 499 A HA -0.145 4.179 4.320 0.007 0.000 0.220 499 A C 1.160 178.710 177.584 -0.056 0.000 1.160 499 A CA 1.583 53.328 52.037 -0.485 0.000 0.653 499 A CB -0.710 18.179 19.000 -0.185 0.000 0.801 499 A HN 0.508 nan 8.150 nan 0.000 0.455 500 D N -0.917 119.419 120.400 -0.108 0.000 2.339 500 D HA 0.354 4.998 4.640 0.007 0.000 0.217 500 D C 1.071 177.267 176.300 -0.173 0.000 1.050 500 D CA 1.212 55.171 54.000 -0.069 0.000 0.856 500 D CB 0.271 41.036 40.800 -0.058 0.000 0.922 500 D HN 0.599 nan 8.370 nan 0.000 0.518 501 G N 0.575 109.193 108.800 -0.304 0.000 2.525 501 G HA2 0.101 4.065 3.960 0.007 0.000 0.685 501 G HA3 0.101 4.065 3.960 0.007 0.000 0.685 501 G C -0.703 174.021 174.900 -0.293 0.000 1.290 501 G CA -0.502 44.252 45.100 -0.578 0.000 0.915 501 G HN 0.316 nan 8.290 nan 0.000 0.548 502 A N -0.752 121.909 122.820 -0.265 0.000 2.362 502 A HA 0.731 5.055 4.320 0.007 0.000 0.276 502 A C 0.207 177.753 177.584 -0.064 0.000 1.153 502 A CA 0.143 52.122 52.037 -0.096 0.000 0.813 502 A CB 0.894 19.868 19.000 -0.043 0.000 1.081 502 A HN 1.906 nan 8.150 nan 0.000 0.507 503 V N 3.163 123.063 119.914 -0.022 0.000 2.709 503 V HA 0.254 4.378 4.120 0.007 0.000 0.308 503 V C -0.600 175.500 176.094 0.009 0.000 1.062 503 V CA -0.985 61.308 62.300 -0.012 0.000 0.901 503 V CB 2.058 33.872 31.823 -0.016 0.000 1.003 503 V HN 0.893 nan 8.190 nan 0.000 0.425 504 D N 2.647 123.052 120.400 0.009 0.000 2.371 504 D HA 0.206 4.850 4.640 0.007 0.000 0.256 504 D C -0.076 176.228 176.300 0.006 0.000 1.193 504 D CA 0.168 54.176 54.000 0.012 0.000 0.881 504 D CB 1.960 42.769 40.800 0.015 0.000 1.143 504 D HN 0.249 nan 8.370 nan 0.000 0.473 505 V N 6.089 126.007 119.914 0.006 0.000 2.572 505 V HA 0.081 4.205 4.120 0.007 0.000 0.291 505 V C -1.545 174.543 176.094 -0.009 0.000 1.039 505 V CA -1.074 61.224 62.300 -0.004 0.000 1.055 505 V CB 0.649 32.470 31.823 -0.003 0.000 0.969 505 V HN 0.446 nan 8.190 nan 0.000 0.482 506 P HA 0.085 nan 4.420 nan 0.000 0.271 506 P C 0.705 177.984 177.300 -0.034 0.000 1.216 506 P CA -0.143 62.945 63.100 -0.020 0.000 0.776 506 P CB 0.998 32.683 31.700 -0.025 0.000 0.881 507 E N 2.497 122.686 120.200 -0.019 0.000 2.114 507 E HA -0.264 4.090 4.350 0.007 0.000 0.199 507 E C 1.739 178.258 176.600 -0.134 0.000 1.008 507 E CA 2.263 58.648 56.400 -0.025 0.000 0.810 507 E CB -0.192 29.534 29.700 0.043 0.000 0.739 507 E HN 0.540 nan 8.360 nan 0.000 0.456 508 S N 0.035 115.669 115.700 -0.110 0.000 2.382 508 S HA -0.214 4.260 4.470 0.007 0.000 0.228 508 S C 2.010 176.507 174.600 -0.173 0.000 1.027 508 S CA 1.211 59.323 58.200 -0.146 0.000 0.991 508 S CB -0.309 62.840 63.200 -0.085 0.000 0.823 508 S HN 0.173 nan 8.310 nan 0.000 0.469 509 R N 1.381 121.803 120.500 -0.131 0.000 2.090 509 R HA 0.269 4.613 4.340 0.007 0.000 0.228 509 R C 2.016 178.225 176.300 -0.151 0.000 1.110 509 R CA 1.398 57.426 56.100 -0.119 0.000 0.973 509 R CB -0.839 29.412 30.300 -0.081 0.000 0.869 509 R HN 0.592 nan 8.270 nan 0.000 0.440 510 I N 0.104 120.570 120.570 -0.173 0.000 2.286 510 I HA -0.117 4.057 4.170 0.007 0.000 0.245 510 I C 2.239 178.149 176.117 -0.345 0.000 1.104 510 I CA 1.070 62.267 61.300 -0.171 0.000 1.397 510 I CB -0.359 37.596 38.000 -0.074 0.000 1.072 510 I HN 0.243 nan 8.210 nan 0.000 0.417 511 A N 0.461 122.874 122.820 -0.679 0.000 1.908 511 A HA -0.255 4.069 4.320 0.007 0.000 0.218 511 A C 2.229 179.526 177.584 -0.479 0.000 1.181 511 A CA 1.822 53.176 52.037 -1.139 0.000 0.627 511 A CB -0.603 17.674 19.000 -1.205 0.000 0.818 511 A HN 0.434 nan 8.150 nan 0.000 0.445 512 E N -0.523 119.497 120.200 -0.300 0.000 2.110 512 E HA -0.132 4.222 4.350 0.007 0.000 0.193 512 E C 1.915 178.435 176.600 -0.133 0.000 0.988 512 E CA 1.091 57.388 56.400 -0.172 0.000 0.804 512 E CB -0.209 29.412 29.700 -0.132 0.000 0.745 512 E HN 0.650 nan 8.360 nan 0.000 0.458 513 L N 0.090 121.232 121.223 -0.135 0.000 2.179 513 L HA -0.069 4.275 4.340 0.007 0.000 0.208 513 L C 2.490 179.310 176.870 -0.083 0.000 1.096 513 L CA 0.631 55.414 54.840 -0.095 0.000 0.779 513 L CB -0.293 41.720 42.059 -0.077 0.000 0.922 513 L HN 0.119 nan 8.230 nan 0.000 0.443 514 A N 0.387 123.167 122.820 -0.067 0.000 1.858 514 A HA -0.199 4.125 4.320 0.007 0.000 0.216 514 A C 2.375 179.946 177.584 -0.020 0.000 1.190 514 A CA 1.406 53.453 52.037 0.017 0.000 0.617 514 A CB -0.466 18.662 19.000 0.212 0.000 0.827 514 A HN 0.286 nan 8.150 nan 0.000 0.443 515 R N -0.544 119.947 120.500 -0.015 0.000 2.105 515 R HA -0.113 4.231 4.340 0.007 0.000 0.239 515 R C 2.375 178.641 176.300 -0.055 0.000 1.135 515 R CA 1.191 57.282 56.100 -0.015 0.000 0.967 515 R CB -0.444 29.846 30.300 -0.016 0.000 0.861 515 R HN 0.531 nan 8.270 nan 0.000 0.442 516 A N 0.900 123.674 122.820 -0.076 0.000 1.968 516 A HA -0.085 4.239 4.320 0.007 0.000 0.217 516 A C 2.085 179.603 177.584 -0.111 0.000 1.169 516 A CA 0.990 52.979 52.037 -0.081 0.000 0.638 516 A CB -0.262 18.692 19.000 -0.076 0.000 0.812 516 A HN 0.155 nan 8.150 nan 0.000 0.446 517 I N -0.407 120.066 120.570 -0.163 0.000 2.286 517 I HA -0.198 3.976 4.170 0.007 0.000 0.245 517 I C 2.253 178.185 176.117 -0.308 0.000 1.104 517 I CA 1.018 62.159 61.300 -0.265 0.000 1.397 517 I CB -0.228 37.538 38.000 -0.391 0.000 1.072 517 I HN 0.279 nan 8.210 nan 0.000 0.417 518 I N 0.271 120.677 120.570 -0.273 0.000 2.179 518 I HA -0.287 3.887 4.170 0.007 0.000 0.242 518 I C 2.596 178.665 176.117 -0.081 0.000 1.088 518 I CA 1.453 62.655 61.300 -0.163 0.000 1.357 518 I CB -0.415 37.556 38.000 -0.049 0.000 1.051 518 I HN 0.265 nan 8.210 nan 0.000 0.409 519 E N 0.221 120.382 120.200 -0.065 0.000 2.204 519 E HA -0.220 4.134 4.350 0.007 0.000 0.195 519 E C 2.240 178.813 176.600 -0.046 0.000 0.990 519 E CA 1.333 57.708 56.400 -0.042 0.000 0.821 519 E CB 0.045 29.723 29.700 -0.036 0.000 0.750 519 E HN 0.328 nan 8.360 nan 0.000 0.477 520 S N -0.150 115.509 115.700 -0.068 0.000 2.461 520 S HA -0.017 4.457 4.470 0.007 0.000 0.228 520 S C 1.711 176.282 174.600 -0.048 0.000 1.005 520 S CA 0.421 58.586 58.200 -0.059 0.000 0.942 520 S CB 0.076 63.233 63.200 -0.073 0.000 0.776 520 S HN 0.167 nan 8.310 nan 0.000 0.514 521 R N 0.911 121.377 120.500 -0.056 0.000 2.312 521 R HA 0.222 4.566 4.340 0.007 0.000 0.205 521 R C 0.562 176.860 176.300 -0.002 0.000 0.904 521 R CA 0.400 56.485 56.100 -0.024 0.000 1.052 521 R CB 0.516 30.805 30.300 -0.017 0.000 1.014 521 R HN 0.491 nan 8.270 nan 0.000 0.503 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.474 4.470 0.007 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.205 63.200 0.008 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517