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 3h6i_1_2 DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL 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 0.000 174.732 174.700 0.053 0.000 1.109 302 T CA 0.000 62.132 62.100 0.054 0.000 1.349 302 T CB 0.000 68.910 68.868 0.071 0.000 0.612 303 I N 3.235 123.838 120.570 0.056 0.000 2.474 303 I HA 0.725 4.896 4.170 0.002 0.000 0.294 303 I C 0.184 176.346 176.117 0.075 0.000 1.005 303 I CA -1.125 60.212 61.300 0.061 0.000 1.113 303 I CB 1.641 39.675 38.000 0.058 0.000 1.289 303 I HN 0.612 nan 8.210 nan 0.000 0.436 304 V N 2.021 121.985 119.914 0.083 0.000 2.823 304 V HA 1.046 5.167 4.120 0.002 0.000 0.312 304 V C -0.411 175.749 176.094 0.111 0.000 1.072 304 V CA -0.691 61.668 62.300 0.098 0.000 0.937 304 V CB 1.742 33.621 31.823 0.094 0.000 1.013 304 V HN 0.932 nan 8.190 nan 0.000 0.430 305 A N 4.316 127.214 122.820 0.129 0.000 2.486 305 A HA 0.993 5.314 4.320 0.002 0.000 0.300 305 A C -1.105 176.580 177.584 0.168 0.000 1.048 305 A CA -0.621 51.501 52.037 0.142 0.000 0.696 305 A CB 1.756 20.836 19.000 0.132 0.000 1.278 305 A HN 2.220 nan 8.150 nan 0.000 0.405 306 L N -1.260 120.080 121.223 0.195 0.000 2.466 306 L HA 0.733 5.073 4.340 0.002 0.000 0.258 306 L C -0.793 176.244 176.870 0.278 0.000 0.973 306 L CA -0.760 54.228 54.840 0.246 0.000 0.826 306 L CB 1.618 43.858 42.059 0.302 0.000 1.372 306 L HN 0.499 nan 8.230 nan 0.000 0.409 307 K N 1.950 122.517 120.400 0.278 0.000 2.172 307 K HA 0.581 4.902 4.320 0.002 0.000 0.276 307 K C -1.352 175.444 176.600 0.327 0.000 1.013 307 K CA -0.484 55.927 56.287 0.208 0.000 0.913 307 K CB 1.154 33.738 32.500 0.140 0.000 1.055 307 K HN 0.731 nan 8.250 nan 0.000 0.461 308 Y N 0.087 120.490 120.300 0.172 0.000 2.633 308 Y HA 0.555 5.106 4.550 0.001 0.000 0.339 308 Y C -2.913 173.039 175.900 0.086 0.000 1.045 308 Y CA -3.763 54.403 58.100 0.109 0.000 1.098 308 Y CB 0.367 38.875 38.460 0.079 0.000 1.296 308 Y HN 0.386 nan 8.280 nan 0.000 0.494 309 P HA 0.246 nan 4.420 nan 0.000 0.264 309 P C 0.550 177.916 177.300 0.110 0.000 1.229 309 P CA 1.942 65.111 63.100 0.115 0.000 0.780 309 P CB 0.589 32.362 31.700 0.121 0.000 0.808 310 G N 2.230 111.013 108.800 -0.028 0.000 2.195 310 G HA2 0.034 3.995 3.960 0.002 0.000 0.224 310 G HA3 0.034 3.995 3.960 0.002 0.000 0.224 310 G C 0.348 175.136 174.900 -0.186 0.000 0.990 310 G CA -0.249 44.853 45.100 0.003 0.000 0.639 310 G HN 0.928 nan 8.290 nan 0.000 0.514 311 G N -2.097 106.270 108.800 -0.722 0.000 2.393 311 G HA2 0.638 4.599 3.960 0.002 0.000 0.264 311 G HA3 0.638 4.599 3.960 0.002 0.000 0.264 311 G C -1.505 172.990 174.900 -0.676 0.000 1.221 311 G CA 0.495 45.211 45.100 -0.641 0.000 0.912 311 G HN 1.597 nan 8.290 nan 0.000 0.483 312 V N -0.952 118.816 119.914 -0.243 0.000 3.012 312 V HA 0.791 4.912 4.120 0.002 0.000 0.307 312 V C -1.254 175.011 176.094 0.285 0.000 1.166 312 V CA -0.532 61.803 62.300 0.058 0.000 0.974 312 V CB 1.843 33.712 31.823 0.077 0.000 1.040 312 V HN 1.491 nan 8.190 nan 0.000 0.428 313 V N 7.244 127.345 119.914 0.311 0.000 2.680 313 V HA 0.777 4.898 4.120 0.002 0.000 0.309 313 V C -0.659 175.541 176.094 0.177 0.000 1.052 313 V CA -0.541 61.907 62.300 0.246 0.000 0.908 313 V CB 1.839 33.797 31.823 0.225 0.000 1.001 313 V HN 1.016 nan 8.190 nan 0.000 0.431 314 M N 6.315 125.999 119.600 0.139 0.000 2.263 314 M HA 0.854 5.335 4.480 0.002 0.000 0.295 314 M C -1.072 175.281 176.300 0.088 0.000 1.028 314 M CA -0.379 54.992 55.300 0.118 0.000 0.921 314 M CB 1.723 34.396 32.600 0.122 0.000 1.601 314 M HN 0.896 nan 8.290 nan 0.000 0.440 315 A N 3.100 125.968 122.820 0.081 0.000 2.435 315 A HA 0.979 5.300 4.320 0.002 0.000 0.304 315 A C -0.726 176.892 177.584 0.057 0.000 1.064 315 A CA -0.534 51.541 52.037 0.062 0.000 0.727 315 A CB 1.863 20.903 19.000 0.066 0.000 1.284 315 A HN 0.939 nan 8.150 nan 0.000 0.415 316 G N 0.884 109.709 108.800 0.041 0.000 2.571 316 G HA2 0.562 4.523 3.960 0.002 0.000 0.304 316 G HA3 0.562 4.523 3.960 0.002 0.000 0.304 316 G C -0.820 174.101 174.900 0.036 0.000 1.314 316 G CA -0.354 44.768 45.100 0.037 0.000 0.975 316 G HN 0.875 nan 8.290 nan 0.000 0.485 317 D N -0.024 120.397 120.400 0.035 0.000 2.414 317 D HA 0.187 4.828 4.640 0.002 0.000 0.251 317 D C 0.174 176.485 176.300 0.018 0.000 1.252 317 D CA -0.489 53.528 54.000 0.028 0.000 0.999 317 D CB 1.240 42.053 40.800 0.020 0.000 1.093 317 D HN 0.225 nan 8.370 nan 0.000 0.515 318 R N -0.708 119.797 120.500 0.007 0.000 2.508 318 R HA 0.172 4.513 4.340 0.002 0.000 0.300 318 R C 0.651 176.949 176.300 -0.002 0.000 0.970 318 R CA -0.421 55.681 56.100 0.002 0.000 1.102 318 R CB -0.097 30.199 30.300 -0.007 0.000 1.246 318 R HN 0.483 nan 8.270 nan 0.000 0.539 319 R N 1.431 121.928 120.500 -0.004 0.000 2.532 319 R HA 0.337 4.678 4.340 0.002 0.000 0.272 319 R C -0.529 175.773 176.300 0.003 0.000 1.032 319 R CA -0.013 56.083 56.100 -0.007 0.000 1.089 319 R CB 0.954 31.245 30.300 -0.015 0.000 1.098 319 R HN 0.091 nan 8.270 nan 0.000 0.526 320 S N 0.561 116.262 115.700 0.002 0.000 2.540 320 S HA 0.540 5.011 4.470 0.002 0.000 0.275 320 S C -0.999 173.602 174.600 0.002 0.000 1.123 320 S CA -0.710 57.494 58.200 0.007 0.000 0.907 320 S CB 1.980 65.188 63.200 0.013 0.000 1.081 320 S HN 0.739 nan 8.310 nan 0.000 0.476 321 T N -0.618 113.938 114.554 0.003 0.000 2.896 321 T HA 0.664 5.015 4.350 0.002 0.000 0.297 321 T C -1.121 173.581 174.700 0.003 0.000 1.108 321 T CA -0.684 61.417 62.100 0.001 0.000 1.004 321 T CB 1.875 70.743 68.868 -0.000 0.000 1.159 321 T HN 0.719 nan 8.240 nan 0.000 0.499 322 Q N 0.818 120.618 119.800 0.002 0.000 2.464 322 Q HA 0.500 4.841 4.340 0.002 0.000 0.256 322 Q C 0.790 176.791 176.000 0.001 0.000 1.020 322 Q CA 0.319 56.123 55.803 0.002 0.000 0.716 322 Q CB 0.477 29.216 28.738 0.002 0.000 1.230 322 Q HN 1.353 nan 8.270 nan 0.000 0.494 323 G N 3.223 112.025 108.800 0.002 0.000 2.557 323 G HA2 -0.373 3.588 3.960 0.002 0.000 0.292 323 G HA3 -0.373 3.588 3.960 0.002 0.000 0.292 323 G C 0.515 175.416 174.900 0.001 0.000 1.162 323 G CA 0.383 45.484 45.100 0.002 0.000 0.964 323 G HN 0.596 nan 8.290 nan 0.000 0.541 324 N N 0.913 119.613 118.700 -0.001 0.000 2.299 324 N HA 0.226 4.967 4.740 0.002 0.000 0.187 324 N C 0.980 176.486 175.510 -0.006 0.000 1.099 324 N CA 0.354 53.401 53.050 -0.004 0.000 0.867 324 N CB 0.071 38.555 38.487 -0.004 0.000 0.974 324 N HN 0.540 nan 8.380 nan 0.000 0.477 325 M N 0.890 120.488 119.600 -0.005 0.000 2.211 325 M HA 0.280 4.761 4.480 0.002 0.000 0.356 325 M C 0.056 176.352 176.300 -0.007 0.000 1.216 325 M CA -0.170 55.127 55.300 -0.006 0.000 1.134 325 M CB 1.536 34.133 32.600 -0.004 0.000 1.564 325 M HN -0.204 nan 8.290 nan 0.000 0.463 326 I N 2.479 123.044 120.570 -0.010 0.000 2.363 326 I HA -0.000 4.171 4.170 0.002 0.000 0.292 326 I C 1.068 177.181 176.117 -0.007 0.000 1.075 326 I CA 0.032 61.326 61.300 -0.011 0.000 1.333 326 I CB 0.738 38.728 38.000 -0.017 0.000 1.415 326 I HN 0.843 nan 8.210 nan 0.000 0.502 327 S N 3.543 119.241 115.700 -0.004 0.000 2.503 327 S HA 0.264 4.735 4.470 0.002 0.000 0.215 327 S C 0.716 175.317 174.600 0.001 0.000 1.003 327 S CA -0.067 58.133 58.200 -0.000 0.000 0.910 327 S CB 0.526 63.728 63.200 0.003 0.000 0.790 327 S HN 0.683 nan 8.310 nan 0.000 0.514 328 G N 0.027 108.827 108.800 -0.001 0.000 2.706 328 G HA2 0.615 4.576 3.960 0.002 0.000 0.297 328 G HA3 0.615 4.576 3.960 0.002 0.000 0.297 328 G C -0.325 174.571 174.900 -0.006 0.000 1.403 328 G CA -0.931 44.170 45.100 0.001 0.000 0.954 328 G HN 0.109 nan 8.290 nan 0.000 0.500 329 R N -0.194 120.301 120.500 -0.009 0.000 2.521 329 R HA 0.201 4.542 4.340 0.002 0.000 0.289 329 R C -0.225 176.064 176.300 -0.019 0.000 0.936 329 R CA -0.093 55.994 56.100 -0.021 0.000 1.089 329 R CB 1.163 31.445 30.300 -0.030 0.000 1.348 329 R HN 0.447 nan 8.270 nan 0.000 0.536 330 D N 0.485 120.884 120.400 -0.003 0.000 2.620 330 D HA 0.098 4.739 4.640 0.002 0.000 0.260 330 D C -0.629 175.683 176.300 0.020 0.000 1.367 330 D CA -0.021 53.983 54.000 0.006 0.000 0.805 330 D CB 0.926 41.732 40.800 0.011 0.000 1.096 330 D HN -0.214 nan 8.370 nan 0.000 0.488 331 V N 1.440 121.367 119.914 0.021 0.000 2.599 331 V HA 0.134 4.255 4.120 0.002 0.000 0.300 331 V C 0.775 176.889 176.094 0.033 0.000 1.034 331 V CA 0.051 62.374 62.300 0.038 0.000 1.115 331 V CB 0.886 32.730 31.823 0.035 0.000 0.934 331 V HN 0.087 nan 8.190 nan 0.000 0.485 332 R N 4.025 124.557 120.500 0.053 0.000 2.265 332 R HA 0.386 4.727 4.340 0.002 0.000 0.328 332 R C 0.514 176.824 176.300 0.016 0.000 0.969 332 R CA -0.507 55.583 56.100 -0.016 0.000 0.832 332 R CB 0.716 30.975 30.300 -0.069 0.000 1.139 332 R HN 0.731 nan 8.270 nan 0.000 0.457 333 K N 2.352 122.732 120.400 -0.034 0.000 2.360 333 K HA 0.172 4.493 4.320 0.002 0.000 0.196 333 K C -0.344 176.271 176.600 0.025 0.000 1.049 333 K CA 0.057 56.376 56.287 0.053 0.000 1.049 333 K CB 1.331 33.859 32.500 0.047 0.000 0.881 333 K HN 0.234 nan 8.250 nan 0.000 0.542 334 V N 1.942 121.751 119.914 -0.176 0.000 2.409 334 V HA 0.339 4.460 4.120 0.002 0.000 0.291 334 V C -1.162 174.719 176.094 -0.355 0.000 1.020 334 V CA -0.844 61.384 62.300 -0.120 0.000 0.848 334 V CB 0.606 32.399 31.823 -0.049 0.000 0.990 334 V HN 0.053 nan 8.190 nan 0.000 0.430 335 Y N 3.496 123.860 120.300 0.106 0.000 2.425 335 Y HA 0.578 5.128 4.550 0.000 0.000 0.344 335 Y C 0.303 176.272 175.900 0.116 0.000 0.969 335 Y CA -0.821 57.341 58.100 0.104 0.000 1.052 335 Y CB 1.945 40.471 38.460 0.109 0.000 1.215 335 Y HN 0.473 nan 8.280 nan 0.000 0.451 336 I N 2.718 123.428 120.570 0.233 0.000 2.533 336 I HA -0.005 4.166 4.170 0.002 0.000 0.284 336 I C 0.946 177.174 176.117 0.185 0.000 1.109 336 I CA 0.516 61.918 61.300 0.170 0.000 1.412 336 I CB 0.992 39.053 38.000 0.103 0.000 1.396 336 I HN 0.860 nan 8.210 nan 0.000 0.543 337 T N 0.209 114.870 114.554 0.178 0.000 3.015 337 T HA 0.137 4.488 4.350 0.002 0.000 0.250 337 T C 0.098 174.815 174.700 0.028 0.000 1.057 337 T CA -0.067 62.112 62.100 0.132 0.000 1.066 337 T CB 0.095 69.114 68.868 0.252 0.000 0.959 337 T HN 0.733 nan 8.240 nan 0.000 0.488 338 D N -0.473 119.955 120.400 0.046 0.000 2.713 338 D HA 0.164 4.805 4.640 0.002 0.000 0.306 338 D C -0.521 175.777 176.300 -0.002 0.000 1.299 338 D CA -0.567 53.443 54.000 0.016 0.000 0.823 338 D CB 0.346 41.148 40.800 0.003 0.000 1.353 338 D HN -0.239 nan 8.370 nan 0.000 0.447 339 D N -0.961 119.406 120.400 -0.055 0.000 2.265 339 D HA -0.119 4.522 4.640 0.002 0.000 0.208 339 D C 0.325 176.306 176.300 -0.533 0.000 0.977 339 D CA 1.442 55.274 54.000 -0.279 0.000 0.871 339 D CB 0.013 40.623 40.800 -0.317 0.000 0.925 339 D HN 0.398 nan 8.370 nan 0.000 0.485 340 Y N -0.964 119.395 120.300 0.099 0.000 2.675 340 Y HA 0.158 4.709 4.550 0.002 0.000 0.248 340 Y C 0.388 176.407 175.900 0.199 0.000 1.161 340 Y CA -0.375 57.810 58.100 0.142 0.000 1.203 340 Y CB 0.881 39.440 38.460 0.164 0.000 1.262 340 Y HN -0.196 nan 8.280 nan 0.000 0.544 341 T N -1.623 113.091 114.554 0.267 0.000 2.883 341 T HA 0.912 5.263 4.350 0.002 0.000 0.301 341 T C -0.801 174.047 174.700 0.246 0.000 1.158 341 T CA -0.879 61.405 62.100 0.307 0.000 1.007 341 T CB 2.254 71.341 68.868 0.365 0.000 1.186 341 T HN 0.060 nan 8.240 nan 0.000 0.499 342 A N 1.436 124.417 122.820 0.269 0.000 2.515 342 A HA 0.915 5.236 4.320 0.002 0.000 0.298 342 A C -0.108 177.637 177.584 0.268 0.000 1.059 342 A CA -0.791 51.392 52.037 0.243 0.000 0.698 342 A CB 1.601 20.709 19.000 0.179 0.000 1.289 342 A HN 1.525 nan 8.150 nan 0.000 0.404 343 T N -0.934 113.787 114.554 0.278 0.000 2.887 343 T HA 0.818 5.168 4.350 0.002 0.000 0.288 343 T C -0.049 174.777 174.700 0.210 0.000 1.021 343 T CA -0.188 62.064 62.100 0.253 0.000 1.000 343 T CB 1.876 70.926 68.868 0.303 0.000 1.034 343 T HN 1.730 nan 8.240 nan 0.000 0.467 344 G N 1.714 110.599 108.800 0.142 0.000 2.643 344 G HA2 0.668 4.629 3.960 0.002 0.000 0.305 344 G HA3 0.668 4.629 3.960 0.002 0.000 0.305 344 G C -1.165 173.759 174.900 0.040 0.000 1.387 344 G CA -0.897 44.264 45.100 0.101 0.000 0.982 344 G HN 0.890 nan 8.290 nan 0.000 0.501 345 I N 1.614 122.201 120.570 0.027 0.000 2.498 345 I HA 0.403 4.573 4.170 0.002 0.000 0.290 345 I C 0.481 176.594 176.117 -0.007 0.000 1.032 345 I CA -1.101 60.171 61.300 -0.046 0.000 1.073 345 I CB 2.418 40.352 38.000 -0.110 0.000 1.251 345 I HN 0.580 nan 8.210 nan 0.000 0.426 346 A N 5.298 128.109 122.820 -0.016 0.000 3.091 346 A HA 0.667 4.987 4.320 0.002 0.000 0.264 346 A C 0.459 178.041 177.584 -0.003 0.000 1.673 346 A CA -0.009 52.029 52.037 0.003 0.000 1.362 346 A CB -0.739 18.267 19.000 0.010 0.000 1.137 346 A HN 0.946 nan 8.150 nan 0.000 0.617 347 G N -0.492 108.310 108.800 0.002 0.000 3.058 347 G HA2 0.586 4.547 3.960 0.002 0.000 0.282 347 G HA3 0.586 4.547 3.960 0.002 0.000 0.282 347 G C 0.095 175.009 174.900 0.022 0.000 1.248 347 G CA 0.240 45.343 45.100 0.004 0.000 0.822 347 G HN 0.673 nan 8.290 nan 0.000 0.579 348 T N -1.770 112.798 114.554 0.024 0.000 2.802 348 T HA 0.445 4.796 4.350 0.002 0.000 0.305 348 T C 1.844 176.578 174.700 0.056 0.000 1.053 348 T CA 0.838 62.959 62.100 0.034 0.000 1.058 348 T CB 1.168 70.052 68.868 0.027 0.000 0.988 348 T HN 1.322 nan 8.240 nan 0.000 0.539 349 A N 1.439 124.297 122.820 0.063 0.000 1.917 349 A HA 0.084 4.405 4.320 0.002 0.000 0.219 349 A C 2.685 180.323 177.584 0.091 0.000 1.182 349 A CA 2.148 54.241 52.037 0.093 0.000 0.633 349 A CB -1.603 17.444 19.000 0.080 0.000 0.819 349 A HN 1.275 nan 8.150 nan 0.000 0.448 350 A N -0.777 122.077 122.820 0.057 0.000 1.873 350 A HA 0.027 4.348 4.320 0.002 0.000 0.215 350 A C 2.252 179.865 177.584 0.047 0.000 1.186 350 A CA 1.750 53.811 52.037 0.041 0.000 0.616 350 A CB -0.972 18.046 19.000 0.029 0.000 0.823 350 A HN 0.401 nan 8.150 nan 0.000 0.442 351 V N -0.039 119.907 119.914 0.053 0.000 2.295 351 V HA -0.256 3.865 4.120 0.002 0.000 0.246 351 V C 3.075 179.228 176.094 0.098 0.000 1.049 351 V CA 1.976 64.314 62.300 0.063 0.000 1.024 351 V CB -1.281 30.559 31.823 0.030 0.000 0.648 351 V HN 0.625 nan 8.190 nan 0.000 0.447 352 A N -0.526 122.356 122.820 0.104 0.000 1.865 352 A HA -0.212 4.109 4.320 0.002 0.000 0.217 352 A C 2.470 180.144 177.584 0.149 0.000 1.191 352 A CA 2.312 54.453 52.037 0.174 0.000 0.623 352 A CB -0.900 18.243 19.000 0.239 0.000 0.826 352 A HN 0.339 nan 8.150 nan 0.000 0.444 353 V N -0.151 119.773 119.914 0.016 0.000 2.453 353 V HA -0.141 3.980 4.120 0.002 0.000 0.247 353 V C 2.384 178.369 176.094 -0.183 0.000 1.048 353 V CA 2.364 64.463 62.300 -0.335 0.000 1.049 353 V CB -0.548 31.079 31.823 -0.326 0.000 0.672 353 V HN 0.548 nan 8.190 nan 0.000 0.457 354 E N -0.545 119.633 120.200 -0.038 0.000 2.107 354 E HA -0.174 4.177 4.350 0.002 0.000 0.191 354 E C 1.923 178.530 176.600 0.012 0.000 0.982 354 E CA 1.396 57.786 56.400 -0.016 0.000 0.809 354 E CB -0.382 29.326 29.700 0.013 0.000 0.756 354 E HN 0.702 nan 8.360 nan 0.000 0.459 355 F N 1.506 121.425 119.950 -0.052 0.000 2.113 355 F HA -0.143 4.385 4.527 0.001 0.000 0.297 355 F C 2.282 178.083 175.800 0.002 0.000 1.103 355 F CA 1.518 59.497 58.000 -0.036 0.000 1.248 355 F CB -0.197 38.777 39.000 -0.044 0.000 0.999 355 F HN -0.008 nan 8.300 nan 0.000 0.475 356 A N 0.236 123.166 122.820 0.183 0.000 1.933 356 A HA -0.211 4.110 4.320 0.002 0.000 0.218 356 A C 2.297 179.892 177.584 0.018 0.000 1.175 356 A CA 1.765 53.890 52.037 0.146 0.000 0.628 356 A CB -0.826 18.238 19.000 0.105 0.000 0.814 356 A HN 0.466 nan 8.150 nan 0.000 0.444 357 R N -0.955 119.496 120.500 -0.081 0.000 2.066 357 R HA -0.097 4.244 4.340 0.002 0.000 0.232 357 R C 2.035 178.287 176.300 -0.079 0.000 1.131 357 R CA 1.603 57.650 56.100 -0.089 0.000 0.955 357 R CB -0.399 29.836 30.300 -0.108 0.000 0.851 357 R HN 0.411 nan 8.270 nan 0.000 0.432 358 L N 0.114 121.270 121.223 -0.111 0.000 2.083 358 L HA -0.170 4.171 4.340 0.002 0.000 0.209 358 L C 1.987 178.795 176.870 -0.105 0.000 1.083 358 L CA 1.710 56.468 54.840 -0.136 0.000 0.752 358 L CB -0.798 41.144 42.059 -0.196 0.000 0.899 358 L HN 0.244 nan 8.230 nan 0.000 0.433 359 Y N 0.150 120.280 120.300 -0.283 0.000 2.200 359 Y HA -0.108 4.442 4.550 0.001 0.000 0.290 359 Y C 2.397 178.237 175.900 -0.099 0.000 1.137 359 Y CA 1.361 59.326 58.100 -0.226 0.000 1.163 359 Y CB -0.732 37.587 38.460 -0.235 0.000 0.988 359 Y HN 0.228 nan 8.280 nan 0.000 0.518 360 A N -0.759 122.005 122.820 -0.094 0.000 1.933 360 A HA -0.141 4.180 4.320 0.002 0.000 0.218 360 A C 2.374 179.890 177.584 -0.114 0.000 1.175 360 A CA 1.964 53.920 52.037 -0.136 0.000 0.628 360 A CB -1.271 17.704 19.000 -0.042 0.000 0.814 360 A HN 0.322 nan 8.150 nan 0.000 0.444 361 V N -0.208 119.654 119.914 -0.086 0.000 2.358 361 V HA -0.247 3.874 4.120 0.002 0.000 0.246 361 V C 2.514 178.579 176.094 -0.049 0.000 1.047 361 V CA 2.324 64.587 62.300 -0.061 0.000 1.035 361 V CB -0.626 31.152 31.823 -0.074 0.000 0.658 361 V HN 0.801 nan 8.190 nan 0.000 0.452 362 E N 0.067 120.215 120.200 -0.086 0.000 2.110 362 E HA -0.186 4.165 4.350 0.002 0.000 0.193 362 E C 2.143 178.731 176.600 -0.020 0.000 0.988 362 E CA 1.237 57.609 56.400 -0.046 0.000 0.804 362 E CB -0.133 29.537 29.700 -0.050 0.000 0.745 362 E HN 0.573 nan 8.360 nan 0.000 0.458 363 L N 0.309 121.434 121.223 -0.164 0.000 2.072 363 L HA -0.099 4.242 4.340 0.002 0.000 0.205 363 L C 2.655 179.532 176.870 0.013 0.000 1.079 363 L CA 1.414 56.168 54.840 -0.144 0.000 0.752 363 L CB -0.376 41.498 42.059 -0.308 0.000 0.906 363 L HN 0.231 nan 8.230 nan 0.000 0.436 364 E N -0.656 119.548 120.200 0.008 0.000 2.208 364 E HA -0.261 4.090 4.350 0.002 0.000 0.193 364 E C 2.055 178.711 176.600 0.094 0.000 0.988 364 E CA 0.740 57.167 56.400 0.046 0.000 0.828 364 E CB 0.121 29.834 29.700 0.021 0.000 0.763 364 E HN 0.447 nan 8.360 nan 0.000 0.478 365 H N -0.930 118.144 119.070 0.008 0.000 2.357 365 H HA -0.178 4.379 4.556 0.002 0.000 0.301 365 H C 1.752 177.098 175.328 0.029 0.000 1.082 365 H CA 2.087 58.140 56.048 0.009 0.000 1.342 365 H CB -0.276 29.490 29.762 0.006 0.000 1.389 365 H HN 0.265 nan 8.280 nan 0.000 0.511 366 Y N 1.065 121.372 120.300 0.012 0.000 2.163 366 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 366 Y C 2.662 178.523 175.900 -0.065 0.000 1.136 366 Y CA 2.027 60.097 58.100 -0.050 0.000 1.147 366 Y CB -0.155 38.298 38.460 -0.011 0.000 0.987 366 Y HN 0.367 nan 8.280 nan 0.000 0.509 367 E N 0.186 120.467 120.200 0.136 0.000 2.118 367 E HA -0.239 4.112 4.350 0.002 0.000 0.195 367 E C 1.926 178.492 176.600 -0.057 0.000 0.992 367 E CA 1.475 57.913 56.400 0.064 0.000 0.804 367 E CB -0.019 29.739 29.700 0.097 0.000 0.741 367 E HN 0.517 nan 8.360 nan 0.000 0.458 368 K N -0.060 120.289 120.400 -0.084 0.000 2.167 368 K HA -0.035 4.286 4.320 0.002 0.000 0.203 368 K C 2.250 178.746 176.600 -0.175 0.000 1.052 368 K CA 0.597 56.821 56.287 -0.105 0.000 0.956 368 K CB 0.077 32.527 32.500 -0.082 0.000 0.735 368 K HN 0.179 nan 8.250 nan 0.000 0.451 369 L N 0.904 121.958 121.223 -0.282 0.000 2.044 369 L HA -0.127 4.214 4.340 0.002 0.000 0.205 369 L C 1.938 178.627 176.870 -0.302 0.000 1.075 369 L CA 1.056 55.706 54.840 -0.318 0.000 0.747 369 L CB -0.071 41.732 42.059 -0.427 0.000 0.903 369 L HN 0.123 nan 8.230 nan 0.000 0.435 370 E N -0.575 119.375 120.200 -0.418 0.000 2.447 370 E HA 0.082 4.432 4.350 0.002 0.000 0.195 370 E C 1.562 178.048 176.600 -0.190 0.000 1.028 370 E CA 0.809 56.986 56.400 -0.370 0.000 0.876 370 E CB 0.555 29.852 29.700 -0.673 0.000 0.885 370 E HN 0.462 nan 8.360 nan 0.000 0.500 371 G N 0.811 109.528 108.800 -0.139 0.000 2.176 371 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 371 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 371 G C 0.192 175.091 174.900 -0.002 0.000 0.979 371 G CA 0.460 45.526 45.100 -0.057 0.000 0.641 371 G HN 0.279 nan 8.290 nan 0.000 0.530 372 V N 0.688 120.618 119.914 0.027 0.000 3.087 372 V HA 0.758 4.879 4.120 0.002 0.000 0.306 372 V C -2.388 173.828 176.094 0.204 0.000 1.187 372 V CA -1.700 60.663 62.300 0.104 0.000 0.999 372 V CB 2.494 34.373 31.823 0.093 0.000 1.049 372 V HN 0.041 nan 8.190 nan 0.000 0.431 373 P HA 0.363 nan 4.420 nan 0.000 0.274 373 P C -0.579 176.830 177.300 0.181 0.000 1.246 373 P CA -0.237 62.994 63.100 0.219 0.000 0.795 373 P CB 0.513 32.319 31.700 0.177 0.000 1.006 374 L N 0.398 121.608 121.223 -0.023 0.000 2.473 374 L HA 0.159 4.499 4.340 0.002 0.000 0.268 374 L C 1.344 178.188 176.870 -0.045 0.000 1.215 374 L CA 0.086 54.775 54.840 -0.251 0.000 0.823 374 L CB -0.059 41.725 42.059 -0.459 0.000 1.099 374 L HN 0.488 nan 8.230 nan 0.000 0.483 375 T N -1.834 112.691 114.554 -0.048 0.000 2.788 375 T HA 0.036 4.387 4.350 0.002 0.000 0.287 375 T C 0.886 175.603 174.700 0.028 0.000 1.007 375 T CA -0.288 61.843 62.100 0.052 0.000 1.005 375 T CB 0.430 69.308 68.868 0.017 0.000 1.012 375 T HN 0.420 nan 8.240 nan 0.000 0.530 376 F N 1.449 121.400 119.950 0.001 0.000 2.126 376 F HA 0.020 4.548 4.527 0.001 0.000 0.299 376 F C 2.610 178.373 175.800 -0.062 0.000 1.096 376 F CA 1.643 59.632 58.000 -0.017 0.000 1.255 376 F CB -1.033 37.953 39.000 -0.022 0.000 0.997 376 F HN 0.758 nan 8.300 nan 0.000 0.479 377 A N 0.010 122.756 122.820 -0.124 0.000 1.933 377 A HA -0.074 4.247 4.320 0.002 0.000 0.218 377 A C 2.501 179.898 177.584 -0.311 0.000 1.175 377 A CA 1.667 53.565 52.037 -0.232 0.000 0.628 377 A CB -1.755 17.184 19.000 -0.102 0.000 0.814 377 A HN 0.485 nan 8.150 nan 0.000 0.444 378 G N -0.443 108.213 108.800 -0.240 0.000 2.422 378 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 378 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 378 G C 1.651 176.390 174.900 -0.268 0.000 1.140 378 G CA 0.984 45.936 45.100 -0.246 0.000 0.775 378 G HN 0.587 nan 8.290 nan 0.000 0.545 379 K N -0.131 120.086 120.400 -0.305 0.000 2.097 379 K HA 0.110 4.431 4.320 0.002 0.000 0.205 379 K C 2.366 178.853 176.600 -0.188 0.000 1.050 379 K CA 0.659 56.815 56.287 -0.218 0.000 0.938 379 K CB -0.158 32.195 32.500 -0.244 0.000 0.718 379 K HN 0.316 nan 8.250 nan 0.000 0.442 380 I N 1.437 121.736 120.570 -0.451 0.000 2.202 380 I HA -0.277 3.894 4.170 0.002 0.000 0.242 380 I C 2.262 178.175 176.117 -0.340 0.000 1.091 380 I CA 0.990 62.029 61.300 -0.434 0.000 1.368 380 I CB -0.348 37.225 38.000 -0.712 0.000 1.058 380 I HN 0.181 nan 8.210 nan 0.000 0.410 381 N N 1.133 119.609 118.700 -0.374 0.000 2.069 381 N HA -0.195 4.546 4.740 0.002 0.000 0.191 381 N C 1.971 177.416 175.510 -0.107 0.000 1.031 381 N CA 1.505 54.401 53.050 -0.256 0.000 0.852 381 N CB -0.024 38.334 38.487 -0.214 0.000 1.018 381 N HN 0.077 nan 8.380 nan 0.000 0.423 382 R N -0.113 120.345 120.500 -0.069 0.000 2.096 382 R HA -0.078 4.263 4.340 0.002 0.000 0.235 382 R C 1.932 178.252 176.300 0.034 0.000 1.127 382 R CA 0.532 56.640 56.100 0.013 0.000 0.968 382 R CB -0.978 29.354 30.300 0.054 0.000 0.861 382 R HN 0.320 nan 8.270 nan 0.000 0.440 383 L N 0.770 121.996 121.223 0.004 0.000 2.056 383 L HA -0.020 4.321 4.340 0.002 0.000 0.207 383 L C 2.238 179.032 176.870 -0.126 0.000 1.078 383 L CA 1.862 56.578 54.840 -0.207 0.000 0.749 383 L CB -0.768 41.106 42.059 -0.308 0.000 0.901 383 L HN 0.110 nan 8.230 nan 0.000 0.433 384 A N -0.453 122.399 122.820 0.054 0.000 1.902 384 A HA -0.177 4.144 4.320 0.002 0.000 0.217 384 A C 2.279 179.912 177.584 0.081 0.000 1.181 384 A CA 2.012 54.173 52.037 0.206 0.000 0.623 384 A CB -0.840 18.336 19.000 0.293 0.000 0.818 384 A HN 0.482 nan 8.150 nan 0.000 0.443 385 I N -0.960 119.629 120.570 0.033 0.000 2.286 385 I HA -0.263 3.908 4.170 0.002 0.000 0.248 385 I C 2.682 178.796 176.117 -0.005 0.000 1.115 385 I CA 1.700 63.013 61.300 0.022 0.000 1.392 385 I CB -0.157 37.850 38.000 0.011 0.000 1.065 385 I HN 0.477 nan 8.210 nan 0.000 0.418 386 M N 0.051 119.625 119.600 -0.043 0.000 2.200 386 M HA -0.142 4.339 4.480 0.002 0.000 0.265 386 M C 2.156 178.447 176.300 -0.016 0.000 1.066 386 M CA 1.561 56.815 55.300 -0.076 0.000 1.127 386 M CB 0.149 32.631 32.600 -0.197 0.000 1.379 386 M HN 0.017 nan 8.290 nan 0.000 0.420 387 V N 0.573 120.466 119.914 -0.036 0.000 2.379 387 V HA -0.199 3.921 4.120 0.002 0.000 0.245 387 V C 2.282 178.369 176.094 -0.011 0.000 1.044 387 V CA 1.707 63.972 62.300 -0.059 0.000 1.036 387 V CB -0.733 30.859 31.823 -0.385 0.000 0.664 387 V HN 0.484 nan 8.190 nan 0.000 0.453 388 R N 0.154 120.666 120.500 0.021 0.000 2.148 388 R HA -0.046 4.295 4.340 0.002 0.000 0.223 388 R C 2.308 178.626 176.300 0.030 0.000 1.088 388 R CA 1.185 57.312 56.100 0.045 0.000 0.985 388 R CB -0.552 29.793 30.300 0.074 0.000 0.880 388 R HN 0.574 nan 8.270 nan 0.000 0.451 389 G N 0.156 108.968 108.800 0.020 0.000 2.572 389 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 389 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 389 G C 0.997 175.905 174.900 0.014 0.000 1.133 389 G CA 0.247 45.355 45.100 0.013 0.000 0.791 389 G HN 0.241 nan 8.290 nan 0.000 0.538 390 N N -0.373 118.341 118.700 0.024 0.000 2.373 390 N HA 0.193 4.934 4.740 0.002 0.000 0.181 390 N C 1.765 177.287 175.510 0.020 0.000 1.082 390 N CA 0.111 53.179 53.050 0.031 0.000 0.885 390 N CB 0.245 38.773 38.487 0.069 0.000 0.977 390 N HN 0.241 nan 8.380 nan 0.000 0.462 391 L N -0.897 120.337 121.223 0.017 0.000 2.554 391 L HA 0.415 4.756 4.340 0.002 0.000 0.225 391 L C 0.830 177.709 176.870 0.015 0.000 1.104 391 L CA -0.212 54.636 54.840 0.014 0.000 0.866 391 L CB 0.020 42.090 42.059 0.017 0.000 1.047 391 L HN 0.039 nan 8.230 nan 0.000 0.468 401 L N 2.974 124.115 121.223 -0.136 0.000 2.282 401 L HA 0.500 4.841 4.340 0.002 0.000 0.288 401 L C -2.311 174.466 176.870 -0.156 0.000 1.033 401 L CA -2.034 52.720 54.840 -0.144 0.000 0.807 401 L CB 1.644 43.698 42.059 -0.008 0.000 1.209 401 L HN 0.172 nan 8.230 nan 0.000 0.423 402 P HA 0.261 nan 4.420 nan 0.000 0.278 402 P C -1.279 176.091 177.300 0.117 0.000 1.258 402 P CA -0.609 62.386 63.100 -0.175 0.000 0.811 402 P CB 2.038 33.477 31.700 -0.435 0.000 1.063 403 L N 1.983 123.271 121.223 0.109 0.000 2.343 403 L HA 0.464 4.805 4.340 0.002 0.000 0.278 403 L C -0.972 176.007 176.870 0.182 0.000 0.996 403 L CA -0.837 54.100 54.840 0.161 0.000 0.831 403 L CB 1.120 43.248 42.059 0.114 0.000 1.232 403 L HN 0.221 nan 8.230 nan 0.000 0.413 404 L N 5.125 126.487 121.223 0.232 0.000 2.295 404 L HA 0.936 5.277 4.340 0.002 0.000 0.285 404 L C -0.531 176.496 176.870 0.262 0.000 1.035 404 L CA 0.045 55.039 54.840 0.256 0.000 0.806 404 L CB 1.514 43.744 42.059 0.285 0.000 1.214 404 L HN 0.740 nan 8.230 nan 0.000 0.426 405 A N 3.363 126.340 122.820 0.262 0.000 2.342 405 A HA 0.941 5.262 4.320 0.002 0.000 0.323 405 A C -0.234 177.522 177.584 0.287 0.000 1.125 405 A CA 0.130 52.308 52.037 0.234 0.000 0.785 405 A CB 1.271 20.385 19.000 0.189 0.000 1.221 405 A HN 1.006 nan 8.150 nan 0.000 0.463 406 G N -0.664 108.271 108.800 0.224 0.000 2.682 406 G HA2 0.552 4.513 3.960 0.002 0.000 0.290 406 G HA3 0.552 4.513 3.960 0.002 0.000 0.290 406 G C -2.118 172.790 174.900 0.013 0.000 1.425 406 G CA -0.419 44.812 45.100 0.218 0.000 0.807 406 G HN 0.994 nan 8.290 nan 0.000 0.482 407 Y N 0.683 120.934 120.300 -0.081 0.000 2.354 407 Y HA 0.506 5.057 4.550 0.002 0.000 0.330 407 Y C -1.257 174.479 175.900 -0.273 0.000 1.011 407 Y CA -0.946 57.057 58.100 -0.162 0.000 1.099 407 Y CB 2.343 40.823 38.460 0.033 0.000 1.179 407 Y HN 0.473 nan 8.280 nan 0.000 0.442 408 D N 5.841 125.787 120.400 -0.757 0.000 2.411 408 D HA 0.076 4.717 4.640 0.002 0.000 0.225 408 D C 0.686 176.636 176.300 -0.584 0.000 1.156 408 D CA 0.112 53.785 54.000 -0.545 0.000 0.874 408 D CB 0.886 41.398 40.800 -0.479 0.000 1.034 408 D HN 0.760 nan 8.370 nan 0.000 0.502 409 I N 3.480 123.742 120.570 -0.514 0.000 2.756 409 I HA -0.159 4.012 4.170 0.002 0.000 0.262 409 I C 1.186 177.041 176.117 -0.435 0.000 1.225 409 I CA 1.350 62.356 61.300 -0.491 0.000 1.472 409 I CB -0.127 37.407 38.000 -0.775 0.000 1.094 409 I HN 0.478 nan 8.210 nan 0.000 0.454 410 H N -0.291 118.686 119.070 -0.154 0.000 2.551 410 H HA 0.459 5.016 4.556 0.002 0.000 0.271 410 H C 1.068 176.334 175.328 -0.102 0.000 0.984 410 H CA 0.165 56.156 56.048 -0.095 0.000 1.164 410 H CB 0.016 29.745 29.762 -0.056 0.000 1.437 410 H HN 0.298 nan 8.280 nan 0.000 0.550 411 A N 0.895 123.661 122.820 -0.092 0.000 2.425 411 A HA 0.139 4.460 4.320 0.002 0.000 0.249 411 A C 1.612 179.148 177.584 -0.081 0.000 1.084 411 A CA 0.180 52.151 52.037 -0.109 0.000 0.781 411 A CB 0.296 19.166 19.000 -0.217 0.000 1.019 411 A HN 0.491 nan 8.150 nan 0.000 0.490 412 S N 0.962 116.632 115.700 -0.050 0.000 2.368 412 S HA -0.127 4.344 4.470 0.002 0.000 0.225 412 S C 0.569 175.148 174.600 -0.036 0.000 1.030 412 S CA 1.388 59.569 58.200 -0.031 0.000 0.999 412 S CB -0.273 62.916 63.200 -0.019 0.000 0.844 412 S HN 0.768 nan 8.310 nan 0.000 0.459 413 D N 2.602 122.969 120.400 -0.054 0.000 2.467 413 D HA 0.427 5.067 4.640 0.002 0.000 0.220 413 D C -2.003 174.256 176.300 -0.068 0.000 1.103 413 D CA -2.711 51.262 54.000 -0.045 0.000 0.886 413 D CB 1.484 42.261 40.800 -0.039 0.000 1.025 413 D HN -0.005 nan 8.370 nan 0.000 0.514 414 P HA -0.167 nan 4.420 nan 0.000 0.217 414 P C 1.326 178.654 177.300 0.048 0.000 1.148 414 P CA 0.894 64.004 63.100 0.018 0.000 0.828 414 P CB 0.327 32.077 31.700 0.083 0.000 0.783 415 Q N -0.397 119.417 119.800 0.023 0.000 2.170 415 Q HA -0.082 4.259 4.340 0.002 0.000 0.203 415 Q C 1.557 177.548 176.000 -0.015 0.000 0.976 415 Q CA 1.902 57.719 55.803 0.024 0.000 0.858 415 Q CB -0.572 28.179 28.738 0.022 0.000 0.907 415 Q HN 0.378 nan 8.270 nan 0.000 0.433 416 S N -1.785 113.880 115.700 -0.057 0.000 2.664 416 S HA 0.467 4.938 4.470 0.002 0.000 0.245 416 S C 1.158 175.648 174.600 -0.182 0.000 1.019 416 S CA 0.135 58.284 58.200 -0.085 0.000 0.996 416 S CB 0.801 63.970 63.200 -0.053 0.000 0.878 416 S HN 0.229 nan 8.310 nan 0.000 0.493 417 A N 1.197 123.835 122.820 -0.304 0.000 2.235 417 A HA 0.512 4.833 4.320 0.002 0.000 0.208 417 A C 1.341 178.522 177.584 -0.673 0.000 1.172 417 A CA 0.281 51.955 52.037 -0.605 0.000 0.786 417 A CB -0.915 17.482 19.000 -1.006 0.000 0.804 417 A HN 0.693 nan 8.150 nan 0.000 0.479 418 G N 0.057 108.646 108.800 -0.351 0.000 2.441 418 G HA2 0.441 4.402 3.960 0.002 0.000 0.243 418 G HA3 0.441 4.402 3.960 0.002 0.000 0.243 418 G C -0.104 174.658 174.900 -0.231 0.000 1.281 418 G CA -0.374 44.613 45.100 -0.189 0.000 0.854 418 G HN 0.276 nan 8.290 nan 0.000 0.560 419 R N 1.006 121.372 120.500 -0.223 0.000 2.621 419 R HA 0.456 4.797 4.340 0.002 0.000 0.284 419 R C -1.022 175.283 176.300 0.009 0.000 0.998 419 R CA -0.719 55.261 56.100 -0.201 0.000 0.895 419 R CB 2.216 32.147 30.300 -0.615 0.000 1.195 419 R HN 0.479 nan 8.270 nan 0.000 0.450 420 I N 2.140 122.749 120.570 0.064 0.000 2.447 420 I HA 0.395 4.566 4.170 0.002 0.000 0.287 420 I C -0.565 175.631 176.117 0.131 0.000 1.023 420 I CA -1.048 60.318 61.300 0.110 0.000 1.083 420 I CB 2.386 40.426 38.000 0.067 0.000 1.245 420 I HN 0.085 nan 8.210 nan 0.000 0.434 421 V N 4.738 124.752 119.914 0.166 0.000 2.531 421 V HA 0.524 4.645 4.120 0.002 0.000 0.301 421 V C -0.008 176.114 176.094 0.048 0.000 1.034 421 V CA -0.492 61.875 62.300 0.111 0.000 0.865 421 V CB 1.824 33.730 31.823 0.138 0.000 0.995 421 V HN 0.863 nan 8.190 nan 0.000 0.424 422 S N 3.812 119.472 115.700 -0.067 0.000 2.648 422 S HA 0.880 5.351 4.470 0.002 0.000 0.305 422 S C -1.116 173.296 174.600 -0.313 0.000 1.094 422 S CA -0.637 57.535 58.200 -0.048 0.000 0.983 422 S CB 1.880 65.076 63.200 -0.007 0.000 1.101 422 S HN 0.304 nan 8.310 nan 0.000 0.514 423 F N 1.227 121.201 119.950 0.040 0.000 2.507 423 F HA 0.423 4.951 4.527 0.002 0.000 0.325 423 F C 0.150 175.952 175.800 0.003 0.000 1.116 423 F CA -0.761 57.261 58.000 0.037 0.000 0.930 423 F CB 1.683 40.696 39.000 0.021 0.000 1.146 423 F HN 0.758 nan 8.300 nan 0.000 0.447 424 D N 1.335 121.804 120.400 0.116 0.000 2.423 424 D HA 0.427 5.068 4.640 0.002 0.000 0.255 424 D C 1.119 177.465 176.300 0.078 0.000 1.174 424 D CA -0.417 53.618 54.000 0.058 0.000 1.008 424 D CB 0.612 41.410 40.800 -0.003 0.000 1.101 424 D HN 0.525 nan 8.370 nan 0.000 0.516 425 A N 0.296 123.139 122.820 0.038 0.000 1.958 425 A HA -0.093 4.228 4.320 0.002 0.000 0.221 425 A C 2.085 179.691 177.584 0.036 0.000 1.178 425 A CA 2.388 54.443 52.037 0.029 0.000 0.642 425 A CB -1.384 17.622 19.000 0.011 0.000 0.816 425 A HN 0.744 nan 8.150 nan 0.000 0.453 426 A N -2.046 120.797 122.820 0.038 0.000 2.238 426 A HA 0.409 4.730 4.320 0.002 0.000 0.208 426 A C 1.773 179.404 177.584 0.077 0.000 1.177 426 A CA 1.181 53.243 52.037 0.042 0.000 0.804 426 A CB -0.987 18.027 19.000 0.023 0.000 0.823 426 A HN 1.996 nan 8.150 nan 0.000 0.482 427 G N -1.855 107.019 108.800 0.124 0.000 2.132 427 G HA2 -0.033 3.928 3.960 0.002 0.000 0.234 427 G HA3 -0.033 3.928 3.960 0.002 0.000 0.234 427 G C 0.560 175.660 174.900 0.334 0.000 0.989 427 G CA 0.142 45.369 45.100 0.211 0.000 0.676 427 G HN 1.398 nan 8.290 nan 0.000 0.522 428 G N 0.438 109.363 108.800 0.209 0.000 2.353 428 G HA2 0.527 4.488 3.960 0.002 0.000 0.284 428 G HA3 0.527 4.488 3.960 0.002 0.000 0.284 428 G C 0.729 175.619 174.900 -0.016 0.000 1.172 428 G CA -0.148 45.017 45.100 0.108 0.000 0.854 428 G HN 0.888 nan 8.290 nan 0.000 0.485 429 W N 2.274 123.427 121.300 -0.245 0.000 2.184 429 W HA 0.508 5.169 4.660 0.001 0.000 0.338 429 W C -0.817 175.473 176.519 -0.381 0.000 1.257 429 W CA -1.035 55.910 57.345 -0.668 0.000 1.243 429 W CB 0.611 29.711 29.460 -0.599 0.000 1.122 429 W HN 0.295 nan 8.180 nan 0.000 0.585 430 N N 2.785 121.369 118.700 -0.193 0.000 2.533 430 N HA 0.278 5.019 4.740 0.002 0.000 0.289 430 N C -1.396 174.124 175.510 0.016 0.000 1.103 430 N CA -0.578 52.367 53.050 -0.174 0.000 0.877 430 N CB 1.428 39.799 38.487 -0.193 0.000 1.419 430 N HN 0.442 nan 8.380 nan 0.000 0.517 431 I N 1.947 122.588 120.570 0.117 0.000 2.436 431 I HA -0.020 4.151 4.170 0.002 0.000 0.289 431 I C 0.680 176.810 176.117 0.022 0.000 1.083 431 I CA -0.118 61.269 61.300 0.145 0.000 1.372 431 I CB 0.493 38.630 38.000 0.229 0.000 1.408 431 I HN 0.349 nan 8.210 nan 0.000 0.516 432 E N 5.596 125.797 120.200 0.002 0.000 2.257 432 E HA 0.013 4.364 4.350 0.002 0.000 0.278 432 E C 0.148 176.708 176.600 -0.067 0.000 1.049 432 E CA 0.338 56.703 56.400 -0.060 0.000 0.876 432 E CB 0.808 30.464 29.700 -0.073 0.000 1.035 432 E HN 0.392 nan 8.360 nan 0.000 0.419 433 E N 2.824 122.969 120.200 -0.092 0.000 2.526 433 E HA 0.103 4.454 4.350 0.002 0.000 0.208 433 E C 0.217 176.753 176.600 -0.107 0.000 0.997 433 E CA 0.171 56.524 56.400 -0.077 0.000 0.961 433 E CB 0.402 30.070 29.700 -0.053 0.000 1.030 433 E HN 0.587 nan 8.360 nan 0.000 0.483 434 E N -0.904 119.180 120.200 -0.195 0.000 2.489 434 E HA 0.123 4.474 4.350 0.002 0.000 0.193 434 E C 0.931 177.307 176.600 -0.372 0.000 1.057 434 E CA 0.491 56.728 56.400 -0.272 0.000 0.866 434 E CB 0.513 29.984 29.700 -0.382 0.000 0.916 434 E HN 0.336 nan 8.360 nan 0.000 0.500 435 G N 0.808 109.427 108.800 -0.302 0.000 2.307 435 G HA2 -0.243 3.718 3.960 0.002 0.000 0.210 435 G HA3 -0.243 3.718 3.960 0.002 0.000 0.210 435 G C -0.137 174.606 174.900 -0.260 0.000 1.005 435 G CA 0.139 45.078 45.100 -0.267 0.000 0.634 435 G HN 0.301 nan 8.290 nan 0.000 0.496 436 Y N -1.389 118.719 120.300 -0.319 0.000 2.656 436 Y HA 0.874 5.425 4.550 0.002 0.000 0.334 436 Y C -0.752 175.081 175.900 -0.111 0.000 1.179 436 Y CA -1.197 56.782 58.100 -0.202 0.000 1.050 436 Y CB 1.120 39.416 38.460 -0.274 0.000 1.308 436 Y HN 0.428 nan 8.280 nan 0.000 0.456 437 Q N 1.438 121.322 119.800 0.140 0.000 2.575 437 Q HA 0.878 5.219 4.340 0.002 0.000 0.290 437 Q C -2.083 173.994 176.000 0.128 0.000 0.963 437 Q CA -0.250 55.603 55.803 0.083 0.000 0.783 437 Q CB 2.617 31.361 28.738 0.011 0.000 1.467 437 Q HN 1.347 nan 8.270 nan 0.000 0.402 438 A N 0.898 123.776 122.820 0.097 0.000 2.549 438 A HA 0.827 5.148 4.320 0.002 0.000 0.297 438 A C -1.330 176.289 177.584 0.058 0.000 1.061 438 A CA -0.029 52.060 52.037 0.086 0.000 0.690 438 A CB 1.289 20.346 19.000 0.095 0.000 1.287 438 A HN 1.202 nan 8.150 nan 0.000 0.402 439 V N -0.828 119.118 119.914 0.054 0.000 2.914 439 V HA 1.044 5.165 4.120 0.002 0.000 0.314 439 V C 0.311 176.426 176.094 0.036 0.000 1.084 439 V CA 0.076 62.399 62.300 0.039 0.000 0.963 439 V CB 0.942 32.788 31.823 0.039 0.000 1.025 439 V HN 2.884 nan 8.190 nan 0.000 0.432 440 G N 2.277 111.091 108.800 0.025 0.000 2.434 440 G HA2 0.106 4.067 3.960 0.002 0.000 0.671 440 G HA3 0.106 4.067 3.960 0.002 0.000 0.671 440 G C 0.481 175.400 174.900 0.031 0.000 1.280 440 G CA 0.334 45.451 45.100 0.027 0.000 0.975 440 G HN 2.238 nan 8.290 nan 0.000 0.510 441 S N -1.261 114.464 115.700 0.041 0.000 2.474 441 S HA 0.222 4.693 4.470 0.002 0.000 0.235 441 S C 1.981 176.647 174.600 0.110 0.000 0.997 441 S CA 1.835 60.069 58.200 0.057 0.000 0.949 441 S CB 0.130 63.364 63.200 0.057 0.000 0.766 441 S HN 2.142 nan 8.310 nan 0.000 0.517 442 G N 1.058 109.938 108.800 0.133 0.000 3.324 442 G HA2 0.230 4.191 3.960 0.002 0.000 0.251 442 G HA3 0.230 4.191 3.960 0.002 0.000 0.251 442 G C 1.225 176.233 174.900 0.180 0.000 1.072 442 G CA 0.362 45.618 45.100 0.260 0.000 0.787 442 G HN 0.613 nan 8.290 nan 0.000 0.537 443 S N 0.668 116.409 115.700 0.070 0.000 2.387 443 S HA -0.145 4.326 4.470 0.002 0.000 0.230 443 S C 2.196 176.794 174.600 -0.004 0.000 1.035 443 S CA 1.022 59.245 58.200 0.038 0.000 1.014 443 S CB -0.264 62.949 63.200 0.021 0.000 0.836 443 S HN 0.080 nan 8.310 nan 0.000 0.466 444 L N 0.395 121.538 121.223 -0.134 0.000 2.093 444 L HA 0.198 4.539 4.340 0.002 0.000 0.208 444 L C 2.315 179.081 176.870 -0.173 0.000 1.085 444 L CA 1.377 56.084 54.840 -0.223 0.000 0.755 444 L CB -1.340 40.475 42.059 -0.406 0.000 0.904 444 L HN 0.294 nan 8.230 nan 0.000 0.435 445 F N -0.590 119.373 119.950 0.021 0.000 2.146 445 F HA -0.115 4.413 4.527 0.002 0.000 0.298 445 F C 2.464 178.275 175.800 0.019 0.000 1.096 445 F CA 0.982 58.992 58.000 0.017 0.000 1.275 445 F CB -1.318 37.686 39.000 0.008 0.000 1.008 445 F HN 0.054 nan 8.300 nan 0.000 0.480 446 A N 0.103 123.053 122.820 0.217 0.000 1.898 446 A HA -0.174 4.147 4.320 0.002 0.000 0.216 446 A C 2.243 179.867 177.584 0.067 0.000 1.181 446 A CA 1.532 53.645 52.037 0.127 0.000 0.620 446 A CB -0.600 18.467 19.000 0.112 0.000 0.819 446 A HN 0.311 nan 8.150 nan 0.000 0.442 447 K N -0.189 120.262 120.400 0.085 0.000 2.097 447 K HA -0.039 4.282 4.320 0.002 0.000 0.205 447 K C 2.212 178.859 176.600 0.079 0.000 1.050 447 K CA 1.383 57.746 56.287 0.125 0.000 0.938 447 K CB -0.135 32.475 32.500 0.183 0.000 0.718 447 K HN 0.406 nan 8.250 nan 0.000 0.442 448 S N 0.353 116.094 115.700 0.069 0.000 2.428 448 S HA -0.094 4.377 4.470 0.002 0.000 0.230 448 S C 1.942 176.568 174.600 0.043 0.000 1.014 448 S CA 1.084 59.323 58.200 0.065 0.000 0.957 448 S CB -0.003 63.243 63.200 0.077 0.000 0.784 448 S HN 0.301 nan 8.310 nan 0.000 0.499 449 S N 1.265 116.986 115.700 0.036 0.000 2.377 449 S HA 0.103 4.574 4.470 0.002 0.000 0.223 449 S C 1.874 176.435 174.600 -0.065 0.000 1.030 449 S CA 0.637 58.848 58.200 0.018 0.000 0.970 449 S CB -0.271 62.960 63.200 0.051 0.000 0.830 449 S HN 0.416 nan 8.310 nan 0.000 0.473 450 M N 1.053 120.541 119.600 -0.188 0.000 2.279 450 M HA -0.051 4.430 4.480 0.002 0.000 0.264 450 M C 2.286 178.305 176.300 -0.467 0.000 1.062 450 M CA 1.228 56.270 55.300 -0.430 0.000 1.099 450 M CB -0.263 31.828 32.600 -0.849 0.000 1.394 450 M HN 0.325 nan 8.290 nan 0.000 0.426 451 K N 0.496 120.734 120.400 -0.269 0.000 2.097 451 K HA -0.147 4.174 4.320 0.002 0.000 0.206 451 K C 1.638 178.266 176.600 0.045 0.000 1.049 451 K CA 1.089 57.377 56.287 0.001 0.000 0.933 451 K CB 0.219 32.789 32.500 0.117 0.000 0.717 451 K HN 0.117 nan 8.250 nan 0.000 0.442 452 K N 0.209 120.617 120.400 0.013 0.000 2.400 452 K HA 0.067 4.388 4.320 0.002 0.000 0.194 452 K C 1.588 178.206 176.600 0.029 0.000 1.033 452 K CA 0.447 56.754 56.287 0.033 0.000 1.021 452 K CB 0.485 33.002 32.500 0.028 0.000 0.808 452 K HN 0.246 nan 8.250 nan 0.000 0.505 453 L N -1.178 120.054 121.223 0.015 0.000 2.701 453 L HA 0.108 4.449 4.340 0.002 0.000 0.238 453 L C 1.800 178.702 176.870 0.052 0.000 1.106 453 L CA -0.066 54.785 54.840 0.019 0.000 0.898 453 L CB -0.103 41.955 42.059 -0.000 0.000 1.188 453 L HN -0.050 nan 8.230 nan 0.000 0.508 454 Y N 1.907 122.160 120.300 -0.078 0.000 2.256 454 Y HA -0.320 4.231 4.550 0.001 0.000 0.288 454 Y C 2.831 178.749 175.900 0.029 0.000 1.155 454 Y CA 1.483 59.566 58.100 -0.028 0.000 1.203 454 Y CB -0.232 38.237 38.460 0.016 0.000 0.980 454 Y HN 0.293 nan 8.280 nan 0.000 0.530 455 S N -0.689 114.993 115.700 -0.030 0.000 2.440 455 S HA -0.260 4.211 4.470 0.002 0.000 0.238 455 S C 1.600 176.130 174.600 -0.117 0.000 1.010 455 S CA 1.442 59.590 58.200 -0.087 0.000 0.972 455 S CB -0.584 62.614 63.200 -0.005 0.000 0.774 455 S HN 0.685 nan 8.310 nan 0.000 0.501 456 Q N 0.618 120.362 119.800 -0.093 0.000 2.472 456 Q HA 0.196 4.537 4.340 0.002 0.000 0.208 456 Q C -0.345 175.592 176.000 -0.105 0.000 0.958 456 Q CA 0.161 55.918 55.803 -0.077 0.000 0.932 456 Q CB 0.048 28.758 28.738 -0.046 0.000 1.007 456 Q HN 0.410 nan 8.270 nan 0.000 0.508 457 V N 2.017 121.820 119.914 -0.186 0.000 2.372 457 V HA 0.029 4.150 4.120 0.002 0.000 0.261 457 V C 1.058 177.071 176.094 -0.135 0.000 1.055 457 V CA 0.618 62.819 62.300 -0.165 0.000 0.930 457 V CB 0.792 32.489 31.823 -0.210 0.000 1.031 457 V HN 0.335 nan 8.190 nan 0.000 0.479 458 T N -0.746 113.768 114.554 -0.067 0.000 3.003 458 T HA 0.277 4.628 4.350 0.002 0.000 0.261 458 T C 0.096 174.807 174.700 0.017 0.000 1.003 458 T CA 0.250 62.332 62.100 -0.029 0.000 0.917 458 T CB 0.221 69.068 68.868 -0.035 0.000 1.084 458 T HN 0.705 nan 8.240 nan 0.000 0.522 459 D N -1.124 119.274 120.400 -0.004 0.000 2.792 459 D HA 0.322 4.963 4.640 0.002 0.000 0.335 459 D C 1.242 177.306 176.300 -0.393 0.000 1.353 459 D CA -0.206 53.770 54.000 -0.040 0.000 0.839 459 D CB 0.527 41.293 40.800 -0.057 0.000 1.396 459 D HN -0.028 nan 8.370 nan 0.000 0.479 460 G N -0.417 107.893 108.800 -0.816 0.000 2.442 460 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 460 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 460 G C 1.013 175.566 174.900 -0.579 0.000 1.141 460 G CA 1.480 45.769 45.100 -1.352 0.000 0.763 460 G HN 0.637 nan 8.290 nan 0.000 0.554 461 D N 0.488 120.694 120.400 -0.324 0.000 2.097 461 D HA -0.128 4.513 4.640 0.002 0.000 0.197 461 D C 2.813 179.024 176.300 -0.149 0.000 0.984 461 D CA 1.707 55.593 54.000 -0.191 0.000 0.826 461 D CB -0.012 40.709 40.800 -0.131 0.000 0.973 461 D HN 0.363 nan 8.370 nan 0.000 0.460 462 S N -0.824 114.793 115.700 -0.138 0.000 2.402 462 S HA -0.039 4.432 4.470 0.002 0.000 0.229 462 S C 2.255 176.814 174.600 -0.069 0.000 1.021 462 S CA 0.897 59.043 58.200 -0.089 0.000 0.974 462 S CB -0.857 62.297 63.200 -0.077 0.000 0.800 462 S HN 0.322 nan 8.310 nan 0.000 0.484 463 G N 1.957 110.696 108.800 -0.103 0.000 2.418 463 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 463 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 463 G C 1.367 176.275 174.900 0.015 0.000 1.158 463 G CA 0.943 46.041 45.100 -0.003 0.000 0.771 463 G HN 0.495 nan 8.290 nan 0.000 0.545 464 L N 0.296 121.486 121.223 -0.055 0.000 2.156 464 L HA 0.193 4.534 4.340 0.002 0.000 0.208 464 L C 2.541 179.405 176.870 -0.010 0.000 1.095 464 L CA 1.501 56.328 54.840 -0.022 0.000 0.770 464 L CB -0.308 41.718 42.059 -0.056 0.000 0.914 464 L HN 0.092 nan 8.230 nan 0.000 0.439 465 R N -0.669 119.813 120.500 -0.029 0.000 2.115 465 R HA -0.054 4.287 4.340 0.002 0.000 0.230 465 R C 1.966 178.264 176.300 -0.003 0.000 1.111 465 R CA 1.588 57.673 56.100 -0.024 0.000 0.976 465 R CB -0.295 29.980 30.300 -0.042 0.000 0.870 465 R HN 0.394 nan 8.270 nan 0.000 0.445 466 V N 0.862 120.783 119.914 0.012 0.000 2.591 466 V HA -0.099 4.022 4.120 0.002 0.000 0.249 466 V C 2.491 178.610 176.094 0.042 0.000 1.053 466 V CA 1.452 63.769 62.300 0.028 0.000 1.068 466 V CB -0.392 31.460 31.823 0.047 0.000 0.689 466 V HN 0.391 nan 8.190 nan 0.000 0.462 467 A N -0.106 122.748 122.820 0.058 0.000 1.902 467 A HA -0.152 4.169 4.320 0.002 0.000 0.217 467 A C 2.355 179.980 177.584 0.069 0.000 1.181 467 A CA 2.091 54.170 52.037 0.070 0.000 0.623 467 A CB -0.569 18.481 19.000 0.083 0.000 0.818 467 A HN 0.338 nan 8.150 nan 0.000 0.443 468 V N -0.207 119.743 119.914 0.060 0.000 2.379 468 V HA -0.223 3.898 4.120 0.002 0.000 0.245 468 V C 2.478 178.636 176.094 0.106 0.000 1.044 468 V CA 2.171 64.518 62.300 0.078 0.000 1.036 468 V CB -0.659 31.197 31.823 0.056 0.000 0.664 468 V HN 0.771 nan 8.190 nan 0.000 0.453 469 E N 0.284 120.526 120.200 0.070 0.000 2.153 469 E HA -0.195 4.156 4.350 0.002 0.000 0.194 469 E C 2.209 178.886 176.600 0.128 0.000 0.988 469 E CA 1.211 57.661 56.400 0.083 0.000 0.811 469 E CB -0.193 29.516 29.700 0.014 0.000 0.746 469 E HN 0.570 nan 8.360 nan 0.000 0.466 470 A N 0.925 123.797 122.820 0.086 0.000 1.877 470 A HA -0.150 4.171 4.320 0.002 0.000 0.216 470 A C 2.169 179.816 177.584 0.104 0.000 1.186 470 A CA 1.077 53.160 52.037 0.078 0.000 0.620 470 A CB -0.651 18.373 19.000 0.041 0.000 0.822 470 A HN 0.310 nan 8.150 nan 0.000 0.443 471 L N -2.195 119.092 121.223 0.107 0.000 2.083 471 L HA -0.208 4.133 4.340 0.002 0.000 0.209 471 L C 2.589 179.513 176.870 0.089 0.000 1.083 471 L CA 1.823 56.721 54.840 0.095 0.000 0.752 471 L CB -0.606 41.510 42.059 0.095 0.000 0.899 471 L HN 0.608 nan 8.230 nan 0.000 0.433 472 Y N 0.977 121.292 120.300 0.025 0.000 2.145 472 Y HA -0.299 4.252 4.550 0.001 0.000 0.286 472 Y C 2.406 178.301 175.900 -0.008 0.000 1.145 472 Y CA 1.826 59.933 58.100 0.011 0.000 1.148 472 Y CB -0.115 38.354 38.460 0.015 0.000 0.981 472 Y HN 0.207 nan 8.280 nan 0.000 0.507 473 D N -0.063 120.420 120.400 0.139 0.000 2.144 473 D HA -0.160 4.480 4.640 0.002 0.000 0.200 473 D C 2.247 178.517 176.300 -0.049 0.000 0.978 473 D CA 1.281 55.311 54.000 0.051 0.000 0.833 473 D CB -0.399 40.468 40.800 0.111 0.000 0.961 473 D HN 0.496 nan 8.370 nan 0.000 0.470 474 A N 1.233 124.065 122.820 0.020 0.000 1.902 474 A HA -0.093 4.227 4.320 0.002 0.000 0.217 474 A C 2.327 179.851 177.584 -0.099 0.000 1.181 474 A CA 2.222 54.287 52.037 0.046 0.000 0.623 474 A CB -0.597 18.466 19.000 0.104 0.000 0.818 474 A HN 0.246 nan 8.150 nan 0.000 0.443 475 A N -0.608 122.124 122.820 -0.146 0.000 1.968 475 A HA -0.110 4.211 4.320 0.002 0.000 0.217 475 A C 1.813 179.227 177.584 -0.284 0.000 1.169 475 A CA 1.884 53.800 52.037 -0.202 0.000 0.638 475 A CB -0.537 18.334 19.000 -0.216 0.000 0.812 475 A HN 0.470 nan 8.150 nan 0.000 0.446 476 D N -0.274 119.911 120.400 -0.358 0.000 2.218 476 D HA -0.105 4.536 4.640 0.002 0.000 0.204 476 D C 0.927 177.022 176.300 -0.341 0.000 0.976 476 D CA 1.321 55.116 54.000 -0.341 0.000 0.853 476 D CB 0.008 40.630 40.800 -0.296 0.000 0.939 476 D HN 0.401 nan 8.370 nan 0.000 0.481 477 D N -0.984 119.113 120.400 -0.505 0.000 2.454 477 D HA 0.034 4.675 4.640 0.002 0.000 0.214 477 D C -0.317 175.601 176.300 -0.637 0.000 1.088 477 D CA 0.088 53.621 54.000 -0.778 0.000 0.855 477 D CB 0.468 40.310 40.800 -1.596 0.000 1.025 477 D HN 0.172 nan 8.370 nan 0.000 0.502 478 D N 0.033 120.207 120.400 -0.377 0.000 2.440 478 D HA 0.083 4.724 4.640 0.002 0.000 0.239 478 D C 1.213 177.470 176.300 -0.072 0.000 1.084 478 D CA -0.379 53.570 54.000 -0.084 0.000 0.843 478 D CB 1.417 42.283 40.800 0.109 0.000 1.097 478 D HN -0.190 nan 8.370 nan 0.000 0.531 479 S N 2.587 118.256 115.700 -0.050 0.000 2.469 479 S HA -0.124 4.347 4.470 0.002 0.000 0.238 479 S C 1.771 176.354 174.600 -0.028 0.000 0.998 479 S CA 0.661 58.832 58.200 -0.047 0.000 0.957 479 S CB -0.130 63.049 63.200 -0.035 0.000 0.764 479 S HN 0.447 nan 8.310 nan 0.000 0.514 480 A N 0.651 123.468 122.820 -0.005 0.000 2.208 480 A HA 0.317 4.638 4.320 0.002 0.000 0.209 480 A C 0.960 178.544 177.584 0.001 0.000 1.161 480 A CA 0.355 52.394 52.037 0.004 0.000 0.782 480 A CB -0.256 18.756 19.000 0.021 0.000 0.816 480 A HN 0.449 nan 8.150 nan 0.000 0.477 481 T N 0.395 114.943 114.554 -0.009 0.000 2.797 481 T HA 0.522 4.873 4.350 0.002 0.000 0.279 481 T C 0.299 174.974 174.700 -0.042 0.000 0.991 481 T CA -0.016 62.077 62.100 -0.012 0.000 0.979 481 T CB 1.529 70.399 68.868 0.004 0.000 0.943 481 T HN 0.308 nan 8.240 nan 0.000 0.444 482 G N 1.697 110.476 108.800 -0.036 0.000 2.353 482 G HA2 0.534 4.495 3.960 0.002 0.000 0.284 482 G HA3 0.534 4.495 3.960 0.002 0.000 0.284 482 G C 0.490 175.348 174.900 -0.069 0.000 1.172 482 G CA -0.570 44.497 45.100 -0.056 0.000 0.854 482 G HN 0.860 nan 8.290 nan 0.000 0.485 483 G N 1.741 110.477 108.800 -0.107 0.000 2.588 483 G HA2 0.535 4.496 3.960 0.002 0.000 0.281 483 G HA3 0.535 4.496 3.960 0.002 0.000 0.281 483 G C -2.418 172.443 174.900 -0.066 0.000 1.236 483 G CA -1.034 43.995 45.100 -0.119 0.000 0.969 483 G HN 0.520 nan 8.290 nan 0.000 0.504 484 P HA 0.130 nan 4.420 nan 0.000 0.267 484 P C -0.863 176.330 177.300 -0.178 0.000 1.205 484 P CA 0.052 63.119 63.100 -0.054 0.000 0.765 484 P CB 0.832 32.655 31.700 0.205 0.000 0.828 485 D N 3.272 123.443 120.400 -0.382 0.000 2.454 485 D HA 0.121 4.762 4.640 0.002 0.000 0.225 485 D C 0.867 176.962 176.300 -0.342 0.000 1.081 485 D CA -0.212 53.622 54.000 -0.277 0.000 0.864 485 D CB 0.548 41.211 40.800 -0.228 0.000 1.040 485 D HN 0.206 nan 8.370 nan 0.000 0.517 486 L N 2.792 123.920 121.223 -0.158 0.000 2.240 486 L HA -0.051 4.290 4.340 0.002 0.000 0.211 486 L C 2.250 179.100 176.870 -0.034 0.000 1.106 486 L CA 0.237 55.046 54.840 -0.052 0.000 0.793 486 L CB -0.062 42.021 42.059 0.041 0.000 0.927 486 L HN 0.294 nan 8.230 nan 0.000 0.446 487 V N 0.253 120.137 119.914 -0.051 0.000 2.307 487 V HA -0.240 3.881 4.120 0.002 0.000 0.245 487 V C 2.402 178.474 176.094 -0.037 0.000 1.045 487 V CA 1.823 64.104 62.300 -0.032 0.000 1.024 487 V CB -0.482 31.322 31.823 -0.032 0.000 0.651 487 V HN 0.436 nan 8.190 nan 0.000 0.449 488 R N -0.281 120.177 120.500 -0.070 0.000 2.300 488 R HA 0.244 4.585 4.340 0.002 0.000 0.199 488 R C 1.438 177.700 176.300 -0.063 0.000 0.920 488 R CA 0.633 56.696 56.100 -0.061 0.000 1.046 488 R CB 0.204 30.462 30.300 -0.070 0.000 0.984 488 R HN 0.588 nan 8.270 nan 0.000 0.493 489 G N 2.101 110.836 108.800 -0.109 0.000 2.246 489 G HA2 -0.257 3.704 3.960 0.002 0.000 0.273 489 G HA3 -0.257 3.704 3.960 0.002 0.000 0.273 489 G C -0.063 174.758 174.900 -0.132 0.000 1.055 489 G CA -0.024 45.059 45.100 -0.029 0.000 0.851 489 G HN 0.239 nan 8.290 nan 0.000 0.500 490 I N -0.492 119.787 120.570 -0.485 0.000 2.404 490 I HA 0.719 4.890 4.170 0.002 0.000 0.293 490 I C 0.011 175.718 176.117 -0.684 0.000 0.992 490 I CA -0.980 60.118 61.300 -0.336 0.000 1.149 490 I CB 1.221 39.115 38.000 -0.177 0.000 1.315 490 I HN -0.010 nan 8.210 nan 0.000 0.446 491 F N 5.071 125.028 119.950 0.011 0.000 2.664 491 F HA 0.603 5.132 4.527 0.003 0.000 0.329 491 F C -2.364 173.443 175.800 0.012 0.000 1.090 491 F CA -2.563 55.447 58.000 0.017 0.000 0.978 491 F CB 0.674 39.684 39.000 0.017 0.000 1.378 491 F HN 0.156 nan 8.300 nan 0.000 0.495 492 P HA 0.136 nan 4.420 nan 0.000 0.269 492 P C -0.555 176.804 177.300 0.098 0.000 1.215 492 P CA -0.079 63.093 63.100 0.119 0.000 0.780 492 P CB 0.475 32.246 31.700 0.117 0.000 0.898 493 T N -0.919 113.664 114.554 0.048 0.000 2.943 493 T HA 0.818 5.169 4.350 0.002 0.000 0.284 493 T C -0.571 174.138 174.700 0.015 0.000 1.015 493 T CA -0.755 61.356 62.100 0.018 0.000 1.042 493 T CB 1.429 70.278 68.868 -0.032 0.000 1.055 493 T HN 0.438 nan 8.240 nan 0.000 0.500 494 A N 1.053 123.878 122.820 0.008 0.000 2.594 494 A HA 0.714 5.035 4.320 0.002 0.000 0.295 494 A C -1.267 176.329 177.584 0.020 0.000 1.071 494 A CA -0.803 51.247 52.037 0.022 0.000 0.685 494 A CB 1.741 20.759 19.000 0.031 0.000 1.285 494 A HN 0.906 nan 8.150 nan 0.000 0.405 495 V N 2.186 122.125 119.914 0.043 0.000 2.656 495 V HA 0.554 4.674 4.120 0.002 0.000 0.307 495 V C -0.645 175.501 176.094 0.086 0.000 1.051 495 V CA -0.327 62.005 62.300 0.054 0.000 0.893 495 V CB 1.793 33.654 31.823 0.063 0.000 0.999 495 V HN 0.748 nan 8.190 nan 0.000 0.426 496 I N 5.340 125.960 120.570 0.084 0.000 2.465 496 I HA 0.564 4.735 4.170 0.002 0.000 0.291 496 I C -0.951 175.236 176.117 0.118 0.000 1.014 496 I CA -0.510 60.870 61.300 0.133 0.000 1.093 496 I CB 1.997 40.062 38.000 0.108 0.000 1.267 496 I HN 0.434 nan 8.210 nan 0.000 0.431 497 I N 5.361 126.022 120.570 0.152 0.000 2.466 497 I HA 0.416 4.587 4.170 0.002 0.000 0.289 497 I C -1.061 175.060 176.117 0.007 0.000 1.026 497 I CA -0.524 60.828 61.300 0.086 0.000 1.078 497 I CB 1.916 40.005 38.000 0.147 0.000 1.249 497 I HN 0.552 nan 8.210 nan 0.000 0.429 498 D N 4.585 124.883 120.400 -0.170 0.000 2.958 498 D HA 0.430 5.071 4.640 0.002 0.000 0.306 498 D C 0.769 176.552 176.300 -0.861 0.000 1.226 498 D CA -0.490 53.186 54.000 -0.540 0.000 1.032 498 D CB 0.819 41.514 40.800 -0.175 0.000 1.400 498 D HN 0.374 nan 8.370 nan 0.000 0.587 499 A N -0.631 121.652 122.820 -0.895 0.000 2.076 499 A HA -0.126 4.195 4.320 0.002 0.000 0.220 499 A C 1.133 178.711 177.584 -0.010 0.000 1.160 499 A CA 1.642 53.414 52.037 -0.440 0.000 0.653 499 A CB -0.712 18.186 19.000 -0.170 0.000 0.801 499 A HN 0.498 nan 8.150 nan 0.000 0.455 500 D N -0.921 119.447 120.400 -0.054 0.000 2.339 500 D HA 0.363 5.004 4.640 0.002 0.000 0.217 500 D C 1.076 177.317 176.300 -0.099 0.000 1.050 500 D CA 1.246 55.236 54.000 -0.017 0.000 0.856 500 D CB 0.233 41.013 40.800 -0.033 0.000 0.922 500 D HN 0.609 nan 8.370 nan 0.000 0.518 501 G N 0.454 109.153 108.800 -0.168 0.000 2.525 501 G HA2 0.121 4.082 3.960 0.002 0.000 0.685 501 G HA3 0.121 4.082 3.960 0.002 0.000 0.685 501 G C -0.707 174.055 174.900 -0.231 0.000 1.290 501 G CA -0.511 44.304 45.100 -0.476 0.000 0.915 501 G HN 0.331 nan 8.290 nan 0.000 0.548 502 A N -0.606 122.080 122.820 -0.225 0.000 2.320 502 A HA 0.850 5.171 4.320 0.002 0.000 0.287 502 A C 0.617 178.170 177.584 -0.052 0.000 1.181 502 A CA 0.398 52.391 52.037 -0.072 0.000 0.831 502 A CB 0.536 19.522 19.000 -0.023 0.000 1.102 502 A HN 2.373 nan 8.150 nan 0.000 0.513 503 V N 0.249 120.153 119.914 -0.016 0.000 2.876 503 V HA 0.548 4.669 4.120 0.002 0.000 0.312 503 V C -0.739 175.359 176.094 0.007 0.000 1.085 503 V CA -1.143 61.151 62.300 -0.011 0.000 0.945 503 V CB 1.936 33.748 31.823 -0.018 0.000 1.017 503 V HN 0.727 nan 8.190 nan 0.000 0.428 504 D N 2.221 122.624 120.400 0.004 0.000 2.350 504 D HA 0.374 5.015 4.640 0.002 0.000 0.249 504 D C -0.150 176.149 176.300 -0.002 0.000 1.119 504 D CA 0.174 54.176 54.000 0.004 0.000 0.886 504 D CB 2.111 42.913 40.800 0.002 0.000 1.195 504 D HN 0.536 nan 8.370 nan 0.000 0.437 505 V N 4.568 124.481 119.914 -0.002 0.000 2.498 505 V HA 0.164 4.285 4.120 0.002 0.000 0.279 505 V C -1.893 174.191 176.094 -0.017 0.000 1.048 505 V CA -1.367 60.927 62.300 -0.011 0.000 0.967 505 V CB 1.041 32.858 31.823 -0.009 0.000 0.988 505 V HN 0.406 nan 8.190 nan 0.000 0.473 506 P HA 0.067 nan 4.420 nan 0.000 0.268 506 P C 0.911 178.186 177.300 -0.042 0.000 1.204 506 P CA -0.031 63.052 63.100 -0.028 0.000 0.768 506 P CB 0.595 32.275 31.700 -0.033 0.000 0.842 507 E N 2.237 122.419 120.200 -0.031 0.000 2.171 507 E HA -0.242 4.109 4.350 0.002 0.000 0.197 507 E C 1.423 177.937 176.600 -0.143 0.000 0.997 507 E CA 1.857 58.231 56.400 -0.044 0.000 0.810 507 E CB -0.013 29.698 29.700 0.018 0.000 0.738 507 E HN 0.539 nan 8.360 nan 0.000 0.467 508 S N 0.296 115.927 115.700 -0.114 0.000 2.382 508 S HA -0.193 4.278 4.470 0.002 0.000 0.228 508 S C 2.070 176.566 174.600 -0.174 0.000 1.027 508 S CA 1.089 59.201 58.200 -0.147 0.000 0.991 508 S CB -0.356 62.792 63.200 -0.086 0.000 0.823 508 S HN 0.237 nan 8.310 nan 0.000 0.469 509 R N 0.808 121.230 120.500 -0.131 0.000 2.075 509 R HA 0.111 4.452 4.340 0.002 0.000 0.232 509 R C 2.204 178.417 176.300 -0.145 0.000 1.126 509 R CA 1.522 57.552 56.100 -0.117 0.000 0.963 509 R CB -0.396 29.855 30.300 -0.082 0.000 0.858 509 R HN 0.505 nan 8.270 nan 0.000 0.435 510 I N 0.313 120.785 120.570 -0.164 0.000 2.286 510 I HA -0.185 3.986 4.170 0.002 0.000 0.245 510 I C 2.503 178.419 176.117 -0.334 0.000 1.104 510 I CA 1.186 62.388 61.300 -0.163 0.000 1.397 510 I CB -0.293 37.662 38.000 -0.074 0.000 1.072 510 I HN 0.224 nan 8.210 nan 0.000 0.417 511 A N 0.654 123.067 122.820 -0.678 0.000 1.908 511 A HA -0.289 4.032 4.320 0.002 0.000 0.218 511 A C 2.239 179.530 177.584 -0.488 0.000 1.181 511 A CA 2.218 53.525 52.037 -1.217 0.000 0.627 511 A CB -0.667 17.472 19.000 -1.434 0.000 0.818 511 A HN 0.495 nan 8.150 nan 0.000 0.445 512 E N 0.300 120.319 120.200 -0.302 0.000 2.077 512 E HA -0.167 4.184 4.350 0.002 0.000 0.193 512 E C 1.787 178.314 176.600 -0.122 0.000 0.989 512 E CA 1.532 57.833 56.400 -0.165 0.000 0.800 512 E CB -0.466 29.157 29.700 -0.129 0.000 0.746 512 E HN 0.590 nan 8.360 nan 0.000 0.452 513 L N 0.139 121.290 121.223 -0.121 0.000 2.046 513 L HA -0.124 4.217 4.340 0.002 0.000 0.208 513 L C 2.660 179.491 176.870 -0.065 0.000 1.077 513 L CA 1.149 55.939 54.840 -0.083 0.000 0.747 513 L CB -0.671 41.348 42.059 -0.066 0.000 0.896 513 L HN 0.289 nan 8.230 nan 0.000 0.432 514 A N 0.195 122.993 122.820 -0.036 0.000 1.902 514 A HA -0.213 4.108 4.320 0.002 0.000 0.217 514 A C 2.381 179.979 177.584 0.024 0.000 1.181 514 A CA 1.581 53.651 52.037 0.054 0.000 0.623 514 A CB -0.475 18.678 19.000 0.256 0.000 0.818 514 A HN 0.326 nan 8.150 nan 0.000 0.443 515 R N -0.593 119.916 120.500 0.015 0.000 2.092 515 R HA -0.024 4.317 4.340 0.002 0.000 0.231 515 R C 2.423 178.700 176.300 -0.039 0.000 1.119 515 R CA 1.092 57.200 56.100 0.012 0.000 0.970 515 R CB -0.407 29.897 30.300 0.007 0.000 0.864 515 R HN 0.515 nan 8.270 nan 0.000 0.440 516 A N 0.971 123.754 122.820 -0.062 0.000 1.930 516 A HA -0.119 4.202 4.320 0.002 0.000 0.217 516 A C 2.091 179.608 177.584 -0.111 0.000 1.175 516 A CA 1.146 53.138 52.037 -0.075 0.000 0.627 516 A CB -0.349 18.608 19.000 -0.072 0.000 0.815 516 A HN 0.165 nan 8.150 nan 0.000 0.443 517 I N -0.412 120.059 120.570 -0.164 0.000 2.252 517 I HA -0.221 3.950 4.170 0.002 0.000 0.245 517 I C 2.207 178.125 176.117 -0.333 0.000 1.102 517 I CA 1.139 62.269 61.300 -0.284 0.000 1.385 517 I CB -0.222 37.523 38.000 -0.426 0.000 1.064 517 I HN 0.282 nan 8.210 nan 0.000 0.414 518 I N 0.358 120.770 120.570 -0.264 0.000 2.252 518 I HA -0.257 3.914 4.170 0.002 0.000 0.245 518 I C 2.367 178.439 176.117 -0.075 0.000 1.102 518 I CA 1.447 62.659 61.300 -0.147 0.000 1.385 518 I CB -0.362 37.632 38.000 -0.011 0.000 1.064 518 I HN 0.222 nan 8.210 nan 0.000 0.414 519 E N 0.006 120.168 120.200 -0.064 0.000 2.106 519 E HA -0.202 4.149 4.350 0.002 0.000 0.192 519 E C 2.274 178.845 176.600 -0.048 0.000 0.984 519 E CA 1.405 57.780 56.400 -0.041 0.000 0.806 519 E CB -0.103 29.576 29.700 -0.034 0.000 0.750 519 E HN 0.343 nan 8.360 nan 0.000 0.458 520 S N 0.565 116.221 115.700 -0.072 0.000 2.383 520 S HA -0.111 4.359 4.470 0.002 0.000 0.227 520 S C 1.879 176.446 174.600 -0.056 0.000 1.026 520 S CA 0.818 58.979 58.200 -0.065 0.000 0.981 520 S CB 0.020 63.171 63.200 -0.082 0.000 0.818 520 S HN 0.141 nan 8.310 nan 0.000 0.472 521 R N 1.396 121.853 120.500 -0.072 0.000 2.193 521 R HA 0.112 4.453 4.340 0.002 0.000 0.213 521 R C 1.388 177.683 176.300 -0.008 0.000 1.055 521 R CA 0.679 56.758 56.100 -0.036 0.000 0.995 521 R CB -0.484 29.799 30.300 -0.029 0.000 0.893 521 R HN 0.595 nan 8.270 nan 0.000 0.459 522 S N 0.000 115.694 115.700 -0.011 0.000 2.498 522 S HA 0.000 4.471 4.470 0.002 0.000 0.327 522 S CA 0.000 58.201 58.200 0.001 0.000 1.107 522 S CB 0.000 63.203 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517