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 2e3s_1_A DATA FIRST_RESID 365 DATA SEQUENCE HRFVQKVEEM VQNHMTYSLQ DVGGDANWQL VVEEGEMKVY RREVEENGIV DATA SEQUENCE LDPLKATHAV KGVTGHEVCN YFWNVDVRND WETTIENFHV VETLADNAII DATA SEQUENCE IYQTHKRVXX XSQRDVLYLS VIRKIPALTE NDPETWIVCN FSVDHDSAPL DATA SEQUENCE NNRCVRAKIN VAMICQTLVS XXXXXXXISR DNILCKITYV ANVNPGGWAP DATA SEQUENCE ASVLRAVAKR EYPKFLKRFT SYVQEKTAGK PILF 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 365 H HA 0.000 nan 4.556 nan 0.000 0.296 365 H C 0.000 175.368 175.328 0.067 0.000 0.993 365 H CA 0.000 56.103 56.048 0.092 0.000 1.023 365 H CB 0.000 29.853 29.762 0.151 0.000 1.292 366 R N -0.111 120.494 120.500 0.174 0.000 2.237 366 R HA 0.040 4.377 4.340 -0.006 0.000 0.219 366 R C -0.213 176.021 176.300 -0.111 0.000 1.080 366 R CA 1.578 57.642 56.100 -0.059 0.000 0.995 366 R CB -0.208 29.968 30.300 -0.207 0.000 0.875 366 R HN 0.333 nan 8.270 nan 0.000 0.462 367 F N 0.200 120.371 119.950 0.369 0.000 2.664 367 F HA 0.175 4.698 4.527 -0.006 0.000 0.303 367 F C 1.859 177.796 175.800 0.228 0.000 1.092 367 F CA -0.479 57.728 58.000 0.345 0.000 1.305 367 F CB 0.559 39.832 39.000 0.456 0.000 1.054 367 F HN -0.173 nan 8.300 nan 0.000 0.565 368 V N 0.164 120.074 119.914 -0.007 0.000 2.332 368 V HA -0.323 3.793 4.120 -0.006 0.000 0.248 368 V C 2.097 178.222 176.094 0.052 0.000 1.055 368 V CA 2.289 64.521 62.300 -0.113 0.000 1.038 368 V CB -0.106 31.523 31.823 -0.324 0.000 0.651 368 V HN 0.412 nan 8.190 nan 0.000 0.450 369 Q N -0.625 119.206 119.800 0.051 0.000 2.079 369 Q HA -0.230 4.107 4.340 -0.006 0.000 0.200 369 Q C 2.304 178.353 176.000 0.081 0.000 0.974 369 Q CA 1.835 57.667 55.803 0.049 0.000 0.840 369 Q CB -0.220 28.534 28.738 0.027 0.000 0.898 369 Q HN 0.505 nan 8.270 nan 0.000 0.430 370 K N 0.628 121.123 120.400 0.159 0.000 2.057 370 K HA -0.111 4.205 4.320 -0.006 0.000 0.207 370 K C 1.794 178.435 176.600 0.067 0.000 1.049 370 K CA 1.084 57.460 56.287 0.148 0.000 0.931 370 K CB -0.444 32.272 32.500 0.361 0.000 0.714 370 K HN 0.009 nan 8.250 nan 0.000 0.440 371 V N 0.955 121.030 119.914 0.268 0.000 2.295 371 V HA -0.213 3.903 4.120 -0.006 0.000 0.246 371 V C 2.312 178.478 176.094 0.119 0.000 1.049 371 V CA 2.237 64.706 62.300 0.283 0.000 1.024 371 V CB -0.565 31.504 31.823 0.409 0.000 0.648 371 V HN 0.434 nan 8.190 nan 0.000 0.447 372 E N 0.298 120.552 120.200 0.090 0.000 2.110 372 E HA -0.253 4.094 4.350 -0.006 0.000 0.193 372 E C 2.236 178.843 176.600 0.012 0.000 0.988 372 E CA 1.806 58.233 56.400 0.044 0.000 0.804 372 E CB -0.242 29.475 29.700 0.028 0.000 0.745 372 E HN 0.736 nan 8.360 nan 0.000 0.458 373 E N -0.771 119.421 120.200 -0.013 0.000 2.072 373 E HA -0.181 4.166 4.350 -0.006 0.000 0.190 373 E C 1.805 178.354 176.600 -0.085 0.000 0.982 373 E CA 1.166 57.541 56.400 -0.042 0.000 0.803 373 E CB -0.065 29.606 29.700 -0.048 0.000 0.755 373 E HN 0.213 nan 8.360 nan 0.000 0.453 374 M N 0.739 120.242 119.600 -0.161 0.000 2.117 374 M HA -0.108 4.369 4.480 -0.006 0.000 0.262 374 M C 2.443 178.730 176.300 -0.021 0.000 1.065 374 M CA 0.866 56.036 55.300 -0.218 0.000 1.114 374 M CB -0.740 31.563 32.600 -0.494 0.000 1.361 374 M HN 0.110 nan 8.290 nan 0.000 0.408 375 V N 0.193 120.147 119.914 0.067 0.000 2.343 375 V HA -0.256 3.861 4.120 -0.006 0.000 0.247 375 V C 2.522 178.671 176.094 0.092 0.000 1.051 375 V CA 1.782 64.164 62.300 0.136 0.000 1.036 375 V CB -0.764 31.121 31.823 0.103 0.000 0.654 375 V HN 0.401 nan 8.190 nan 0.000 0.451 376 Q N 0.654 120.476 119.800 0.036 0.000 2.079 376 Q HA -0.179 4.158 4.340 -0.006 0.000 0.200 376 Q C 2.157 178.175 176.000 0.031 0.000 0.974 376 Q CA 1.891 57.706 55.803 0.020 0.000 0.840 376 Q CB -0.672 28.068 28.738 0.003 0.000 0.898 376 Q HN 0.663 nan 8.270 nan 0.000 0.430 377 N N -0.657 118.055 118.700 0.019 0.000 2.104 377 N HA -0.219 4.518 4.740 -0.006 0.000 0.190 377 N C 1.561 177.118 175.510 0.078 0.000 1.024 377 N CA 1.487 54.577 53.050 0.067 0.000 0.853 377 N CB -0.166 38.258 38.487 -0.105 0.000 1.008 377 N HN 0.443 nan 8.380 nan 0.000 0.424 378 H N 0.010 119.133 119.070 0.088 0.000 2.357 378 H HA -0.006 4.546 4.556 -0.006 0.000 0.301 378 H C 2.071 177.425 175.328 0.042 0.000 1.082 378 H CA 1.024 57.114 56.048 0.069 0.000 1.342 378 H CB -0.002 29.788 29.762 0.046 0.000 1.389 378 H HN 0.281 nan 8.280 nan 0.000 0.511 379 M N 0.326 120.007 119.600 0.134 0.000 2.175 379 M HA -0.095 4.381 4.480 -0.006 0.000 0.264 379 M C 2.415 178.703 176.300 -0.019 0.000 1.063 379 M CA 1.570 56.897 55.300 0.045 0.000 1.119 379 M CB -1.202 31.409 32.600 0.018 0.000 1.377 379 M HN 0.357 nan 8.290 nan 0.000 0.415 380 T N -2.513 112.004 114.554 -0.063 0.000 2.937 380 T HA -0.068 4.279 4.350 -0.006 0.000 0.260 380 T C 1.652 176.146 174.700 -0.343 0.000 1.051 380 T CA 0.869 62.824 62.100 -0.242 0.000 1.141 380 T CB -0.329 68.311 68.868 -0.379 0.000 0.879 380 T HN 0.288 nan 8.240 nan 0.000 0.459 381 Y N 0.921 121.211 120.300 -0.016 0.000 2.559 381 Y HA 0.435 4.981 4.550 -0.006 0.000 0.279 381 Y C 2.911 178.804 175.900 -0.011 0.000 1.117 381 Y CA 0.252 58.343 58.100 -0.015 0.000 1.263 381 Y CB 0.258 38.706 38.460 -0.020 0.000 1.230 381 Y HN 0.144 nan 8.280 nan 0.000 0.528 382 S N 0.133 115.936 115.700 0.172 0.000 2.527 382 S HA 0.045 4.512 4.470 -0.006 0.000 0.222 382 S C 1.572 176.172 174.600 0.001 0.000 0.985 382 S CA 0.667 58.934 58.200 0.112 0.000 0.921 382 S CB -0.141 63.196 63.200 0.229 0.000 0.772 382 S HN 0.318 nan 8.310 nan 0.000 0.529 383 L N 0.926 122.143 121.223 -0.009 0.000 2.567 383 L HA 0.175 4.512 4.340 -0.006 0.000 0.225 383 L C 0.531 177.350 176.870 -0.086 0.000 1.119 383 L CA 0.118 54.929 54.840 -0.048 0.000 0.871 383 L CB -0.170 41.872 42.059 -0.028 0.000 1.036 383 L HN 0.248 nan 8.230 nan 0.000 0.459 384 Q N 1.233 120.978 119.800 -0.093 0.000 2.361 384 Q HA -0.050 4.287 4.340 -0.006 0.000 0.276 384 Q C 0.119 176.007 176.000 -0.188 0.000 1.022 384 Q CA 0.161 55.895 55.803 -0.113 0.000 0.898 384 Q CB 0.675 29.365 28.738 -0.079 0.000 1.246 384 Q HN 0.097 nan 8.270 nan 0.000 0.410 385 D N 1.966 122.265 120.400 -0.168 0.000 2.401 385 D HA -0.013 4.624 4.640 -0.006 0.000 0.254 385 D C 0.616 176.731 176.300 -0.308 0.000 1.192 385 D CA -0.104 53.765 54.000 -0.219 0.000 0.885 385 D CB 1.105 41.822 40.800 -0.138 0.000 1.147 385 D HN 0.433 nan 8.370 nan 0.000 0.478 386 V N 1.924 121.521 119.914 -0.528 0.000 3.650 386 V HA 0.252 4.369 4.120 -0.006 0.000 0.271 386 V C 1.982 177.775 176.094 -0.502 0.000 1.281 386 V CA 0.873 62.758 62.300 -0.691 0.000 1.120 386 V CB 0.129 31.144 31.823 -1.347 0.000 0.856 386 V HN 0.556 nan 8.190 nan 0.000 0.443 387 G N 1.432 109.985 108.800 -0.411 0.000 2.432 387 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.219 387 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.219 387 G C 1.394 176.299 174.900 0.009 0.000 1.135 387 G CA 0.915 45.959 45.100 -0.094 0.000 0.767 387 G HN 0.736 nan 8.290 nan 0.000 0.550 388 G N -0.794 107.984 108.800 -0.036 0.000 2.838 388 G HA2 0.076 4.032 3.960 -0.006 0.000 0.210 388 G HA3 0.076 4.032 3.960 -0.006 0.000 0.210 388 G C 0.233 175.148 174.900 0.025 0.000 1.153 388 G CA 0.128 45.231 45.100 0.004 0.000 0.778 388 G HN 0.326 nan 8.290 nan 0.000 0.539 389 D N 1.144 121.554 120.400 0.016 0.000 2.339 389 D HA 0.387 5.024 4.640 -0.006 0.000 0.256 389 D C 1.401 177.801 176.300 0.168 0.000 1.214 389 D CA -0.020 54.035 54.000 0.092 0.000 0.877 389 D CB 1.572 42.436 40.800 0.107 0.000 1.111 389 D HN 0.038 nan 8.370 nan 0.000 0.478 390 A N 4.208 127.106 122.820 0.131 0.000 2.168 390 A HA -0.111 4.205 4.320 -0.006 0.000 0.215 390 A C 1.714 179.367 177.584 0.115 0.000 1.152 390 A CA 0.663 52.768 52.037 0.114 0.000 0.716 390 A CB -0.281 18.762 19.000 0.071 0.000 0.794 390 A HN 0.675 nan 8.150 nan 0.000 0.465 391 N N -1.788 116.995 118.700 0.137 0.000 2.457 391 N HA -0.005 4.732 4.740 -0.006 0.000 0.180 391 N C -0.339 175.145 175.510 -0.043 0.000 1.050 391 N CA 0.348 53.418 53.050 0.033 0.000 0.906 391 N CB 0.042 38.523 38.487 -0.010 0.000 0.968 391 N HN 0.639 nan 8.380 nan 0.000 0.445 392 W N 1.081 122.400 121.300 0.031 0.000 2.512 392 W HA 0.434 5.090 4.660 -0.006 0.000 0.335 392 W C 0.074 176.662 176.519 0.114 0.000 1.088 392 W CA -0.634 56.751 57.345 0.067 0.000 1.236 392 W CB 0.824 30.316 29.460 0.053 0.000 1.307 392 W HN -0.199 nan 8.180 nan 0.000 0.567 393 Q N 2.551 122.558 119.800 0.345 0.000 2.331 393 Q HA 0.380 4.716 4.340 -0.006 0.000 0.267 393 Q C -1.144 174.996 176.000 0.232 0.000 1.006 393 Q CA -1.137 54.804 55.803 0.230 0.000 0.818 393 Q CB 1.516 30.315 28.738 0.102 0.000 1.276 393 Q HN 0.502 nan 8.270 nan 0.000 0.450 394 L N 6.263 127.552 121.223 0.109 0.000 2.485 394 L HA 0.058 4.394 4.340 -0.006 0.000 0.279 394 L C 0.295 177.088 176.870 -0.129 0.000 1.124 394 L CA 0.613 55.316 54.840 -0.229 0.000 0.888 394 L CB 0.866 42.737 42.059 -0.314 0.000 1.217 394 L HN 0.699 nan 8.230 nan 0.000 0.464 395 V N 3.422 123.267 119.914 -0.116 0.000 2.949 395 V HA 0.331 4.447 4.120 -0.006 0.000 0.245 395 V C 0.513 176.567 176.094 -0.067 0.000 1.086 395 V CA 0.358 62.626 62.300 -0.053 0.000 1.097 395 V CB 0.206 32.027 31.823 -0.004 0.000 0.762 395 V HN 0.381 nan 8.190 nan 0.000 0.470 396 V N 0.996 120.848 119.914 -0.104 0.000 2.760 396 V HA 0.611 4.728 4.120 -0.006 0.000 0.309 396 V C -0.960 175.051 176.094 -0.138 0.000 1.077 396 V CA -0.460 61.786 62.300 -0.089 0.000 0.910 396 V CB 1.978 33.774 31.823 -0.045 0.000 1.008 396 V HN 0.552 nan 8.190 nan 0.000 0.424 397 E N 2.949 123.080 120.200 -0.114 0.000 2.263 397 E HA 0.625 4.972 4.350 -0.006 0.000 0.268 397 E C -1.347 175.195 176.600 -0.096 0.000 0.884 397 E CA -0.506 55.820 56.400 -0.124 0.000 0.766 397 E CB 2.173 31.803 29.700 -0.117 0.000 1.196 397 E HN 0.816 nan 8.360 nan 0.000 0.416 398 E N 3.677 123.808 120.200 -0.115 0.000 2.287 398 E HA 0.437 4.783 4.350 -0.006 0.000 0.274 398 E C 0.220 176.755 176.600 -0.108 0.000 0.896 398 E CA 0.108 56.453 56.400 -0.092 0.000 0.788 398 E CB 1.088 30.740 29.700 -0.079 0.000 1.244 398 E HN 0.797 nan 8.360 nan 0.000 0.408 399 G N 4.484 113.245 108.800 -0.065 0.000 2.629 399 G HA2 -0.402 3.555 3.960 -0.006 0.000 0.313 399 G HA3 -0.402 3.555 3.960 -0.006 0.000 0.313 399 G C 0.524 175.394 174.900 -0.050 0.000 1.217 399 G CA 0.789 45.864 45.100 -0.040 0.000 0.994 399 G HN 0.595 nan 8.290 nan 0.000 0.549 400 E N 0.462 120.644 120.200 -0.030 0.000 2.479 400 E HA 0.370 4.717 4.350 -0.006 0.000 0.193 400 E C 1.273 177.794 176.600 -0.132 0.000 1.049 400 E CA 0.139 56.543 56.400 0.006 0.000 0.870 400 E CB 0.318 30.112 29.700 0.156 0.000 0.944 400 E HN 0.494 nan 8.360 nan 0.000 0.492 401 M N 1.440 120.793 119.600 -0.412 0.000 2.188 401 M HA 0.248 4.724 4.480 -0.006 0.000 0.357 401 M C -1.057 175.094 176.300 -0.247 0.000 1.204 401 M CA -0.113 54.854 55.300 -0.555 0.000 1.095 401 M CB 0.571 32.672 32.600 -0.831 0.000 1.604 401 M HN -0.267 nan 8.290 nan 0.000 0.464 402 K N 4.198 124.507 120.400 -0.153 0.000 2.426 402 K HA 0.576 4.892 4.320 -0.006 0.000 0.254 402 K C -1.634 174.877 176.600 -0.147 0.000 0.936 402 K CA -0.781 55.399 56.287 -0.179 0.000 0.801 402 K CB 2.547 34.965 32.500 -0.138 0.000 1.139 402 K HN 0.495 nan 8.250 nan 0.000 0.424 403 V N 4.100 123.879 119.914 -0.226 0.000 2.384 403 V HA 0.400 4.516 4.120 -0.006 0.000 0.287 403 V C -1.029 174.978 176.094 -0.144 0.000 1.020 403 V CA -0.845 61.416 62.300 -0.065 0.000 0.850 403 V CB 0.430 32.255 31.823 0.004 0.000 0.987 403 V HN 0.610 nan 8.190 nan 0.000 0.436 404 Y N 4.072 124.434 120.300 0.103 0.000 2.509 404 Y HA 0.821 5.367 4.550 -0.006 0.000 0.341 404 Y C 0.423 176.534 175.900 0.352 0.000 1.038 404 Y CA -0.961 57.266 58.100 0.212 0.000 1.089 404 Y CB 1.985 40.568 38.460 0.205 0.000 1.241 404 Y HN 0.703 nan 8.280 nan 0.000 0.468 405 R N 1.061 121.850 120.500 0.483 0.000 2.808 405 R HA 0.699 5.035 4.340 -0.006 0.000 0.272 405 R C -1.673 174.565 176.300 -0.103 0.000 0.995 405 R CA -1.218 55.028 56.100 0.243 0.000 0.917 405 R CB 2.131 32.465 30.300 0.057 0.000 1.217 405 R HN 0.722 nan 8.270 nan 0.000 0.471 406 R N 1.607 121.735 120.500 -0.620 0.000 2.360 406 R HA 0.191 4.528 4.340 -0.006 0.000 0.318 406 R C -0.964 175.098 176.300 -0.397 0.000 0.950 406 R CA -0.502 55.153 56.100 -0.742 0.000 0.837 406 R CB 1.585 31.072 30.300 -1.355 0.000 1.165 406 R HN 0.734 nan 8.270 nan 0.000 0.458 407 E N 3.231 123.281 120.200 -0.249 0.000 2.217 407 E HA 0.157 4.503 4.350 -0.006 0.000 0.279 407 E C -0.878 175.625 176.600 -0.162 0.000 1.068 407 E CA -0.077 56.224 56.400 -0.165 0.000 0.882 407 E CB 1.440 31.075 29.700 -0.107 0.000 1.039 407 E HN 0.221 nan 8.360 nan 0.000 0.418 408 V N 3.965 123.792 119.914 -0.146 0.000 2.686 408 V HA 0.274 4.390 4.120 -0.006 0.000 0.306 408 V C -0.413 175.628 176.094 -0.088 0.000 1.065 408 V CA -0.775 61.452 62.300 -0.122 0.000 0.894 408 V CB 2.107 33.845 31.823 -0.142 0.000 1.004 408 V HN 0.623 nan 8.190 nan 0.000 0.424 409 E N 2.812 122.972 120.200 -0.067 0.000 2.234 409 E HA 0.594 4.941 4.350 -0.006 0.000 0.266 409 E C -1.248 175.332 176.600 -0.035 0.000 0.877 409 E CA -0.652 55.719 56.400 -0.048 0.000 0.758 409 E CB 2.851 32.528 29.700 -0.038 0.000 1.170 409 E HN 0.685 nan 8.360 nan 0.000 0.415 410 E N 2.518 122.704 120.200 -0.025 0.000 2.216 410 E HA 0.224 4.571 4.350 -0.006 0.000 0.260 410 E C -0.947 175.654 176.600 0.002 0.000 0.880 410 E CA -0.671 55.721 56.400 -0.014 0.000 0.765 410 E CB 0.954 30.644 29.700 -0.018 0.000 1.174 410 E HN 0.418 nan 8.360 nan 0.000 0.417 411 N N 2.398 121.103 118.700 0.009 0.000 2.740 411 N HA -0.228 4.509 4.740 -0.006 0.000 0.248 411 N C 0.604 176.139 175.510 0.042 0.000 1.062 411 N CA 1.308 54.372 53.050 0.024 0.000 0.704 411 N CB -1.236 37.266 38.487 0.026 0.000 0.968 411 N HN 1.038 nan 8.380 nan 0.000 0.547 412 G N -1.584 107.238 108.800 0.037 0.000 2.162 412 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.260 412 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.260 412 G C -0.073 174.853 174.900 0.043 0.000 0.976 412 G CA 0.463 45.598 45.100 0.058 0.000 0.655 412 G HN 0.439 nan 8.290 nan 0.000 0.533 413 I N 1.099 121.677 120.570 0.013 0.000 2.404 413 I HA 0.394 4.560 4.170 -0.006 0.000 0.293 413 I C 0.791 176.880 176.117 -0.048 0.000 0.992 413 I CA -1.433 59.855 61.300 -0.020 0.000 1.149 413 I CB 1.590 39.592 38.000 0.004 0.000 1.315 413 I HN -0.136 nan 8.210 nan 0.000 0.446 414 V N 7.488 127.353 119.914 -0.082 0.000 2.446 414 V HA 0.096 4.213 4.120 -0.006 0.000 0.276 414 V C 1.176 177.231 176.094 -0.065 0.000 1.030 414 V CA 0.240 62.491 62.300 -0.082 0.000 1.033 414 V CB 0.756 32.516 31.823 -0.105 0.000 0.993 414 V HN 0.556 nan 8.190 nan 0.000 0.477 415 L N 2.214 123.398 121.223 -0.064 0.000 2.858 415 L HA 0.288 4.625 4.340 -0.006 0.000 0.251 415 L C 0.232 177.058 176.870 -0.074 0.000 1.149 415 L CA -0.331 54.476 54.840 -0.056 0.000 0.955 415 L CB 0.203 42.231 42.059 -0.051 0.000 1.289 415 L HN 0.548 nan 8.230 nan 0.000 0.542 416 D N 2.939 123.282 120.400 -0.095 0.000 7.612 416 D HA -0.106 4.531 4.640 -0.006 0.000 0.171 416 D C -2.127 174.100 176.300 -0.121 0.000 1.375 416 D CA 0.333 54.256 54.000 -0.128 0.000 0.857 416 D CB -0.230 40.509 40.800 -0.102 0.000 1.630 416 D HN 0.079 nan 8.370 nan 0.000 0.943 417 P HA 0.045 nan 4.420 nan 0.000 0.264 417 P C -0.089 177.225 177.300 0.023 0.000 1.183 417 P CA -0.147 62.917 63.100 -0.059 0.000 0.763 417 P CB 0.562 32.214 31.700 -0.079 0.000 0.807 418 L N 3.009 124.302 121.223 0.116 0.000 2.362 418 L HA 0.641 4.978 4.340 -0.006 0.000 0.271 418 L C -0.410 176.609 176.870 0.248 0.000 1.002 418 L CA -0.625 54.310 54.840 0.158 0.000 0.818 418 L CB 1.636 43.568 42.059 -0.212 0.000 1.298 418 L HN 0.212 nan 8.230 nan 0.000 0.420 419 K N 4.082 124.665 120.400 0.305 0.000 2.513 419 K HA 0.834 5.150 4.320 -0.006 0.000 0.251 419 K C -1.884 174.846 176.600 0.217 0.000 0.939 419 K CA -0.494 55.859 56.287 0.109 0.000 0.793 419 K CB 2.007 34.342 32.500 -0.275 0.000 1.241 419 K HN 0.690 nan 8.250 nan 0.000 0.431 420 A N 2.028 124.985 122.820 0.228 0.000 2.365 420 A HA 0.685 5.002 4.320 -0.006 0.000 0.318 420 A C -0.722 176.968 177.584 0.177 0.000 1.091 420 A CA -0.684 51.492 52.037 0.231 0.000 0.763 420 A CB 1.448 20.578 19.000 0.216 0.000 1.248 420 A HN 0.758 nan 8.150 nan 0.000 0.442 421 T N -0.801 113.852 114.554 0.166 0.000 2.912 421 T HA 0.792 5.138 4.350 -0.006 0.000 0.288 421 T C -0.602 174.175 174.700 0.129 0.000 1.030 421 T CA -0.472 61.706 62.100 0.129 0.000 1.020 421 T CB 1.313 70.248 68.868 0.111 0.000 1.056 421 T HN 0.871 nan 8.240 nan 0.000 0.480 422 H N -0.657 118.427 119.070 0.023 0.000 3.042 422 H HA 0.576 5.129 4.556 -0.006 0.000 0.346 422 H C -1.799 173.524 175.328 -0.008 0.000 1.294 422 H CA -1.096 54.949 56.048 -0.005 0.000 1.141 422 H CB 1.832 31.574 29.762 -0.034 0.000 1.872 422 H HN 1.092 nan 8.280 nan 0.000 0.541 423 A N 2.958 125.936 122.820 0.263 0.000 2.375 423 A HA 0.551 4.868 4.320 -0.006 0.000 0.295 423 A C -1.563 175.972 177.584 -0.082 0.000 1.066 423 A CA -0.487 51.579 52.037 0.048 0.000 0.722 423 A CB 1.144 20.185 19.000 0.068 0.000 1.206 423 A HN 0.306 nan 8.150 nan 0.000 0.435 424 V N 3.554 123.361 119.914 -0.178 0.000 2.376 424 V HA 0.279 4.396 4.120 -0.006 0.000 0.287 424 V C 0.066 176.073 176.094 -0.145 0.000 1.015 424 V CA -0.695 61.460 62.300 -0.242 0.000 0.834 424 V CB 1.336 32.944 31.823 -0.358 0.000 1.001 424 V HN 0.909 nan 8.190 nan 0.000 0.428 425 K N 2.621 122.954 120.400 -0.112 0.000 2.295 425 K HA 0.489 4.806 4.320 -0.006 0.000 0.270 425 K C 1.253 177.790 176.600 -0.104 0.000 1.011 425 K CA 0.682 56.919 56.287 -0.083 0.000 0.953 425 K CB 0.684 33.148 32.500 -0.060 0.000 0.956 425 K HN 1.074 nan 8.250 nan 0.000 0.477 426 G N 0.051 108.798 108.800 -0.089 0.000 2.148 426 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.254 426 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.254 426 G C -0.070 174.744 174.900 -0.144 0.000 0.981 426 G CA 0.405 45.441 45.100 -0.107 0.000 0.670 426 G HN 0.593 nan 8.290 nan 0.000 0.528 427 V N -2.614 117.212 119.914 -0.147 0.000 3.040 427 V HA 0.984 5.100 4.120 -0.006 0.000 0.312 427 V C 0.232 176.245 176.094 -0.136 0.000 1.115 427 V CA 0.128 62.326 62.300 -0.170 0.000 0.998 427 V CB 1.817 33.521 31.823 -0.199 0.000 1.042 427 V HN 1.225 nan 8.190 nan 0.000 0.433 428 T N -0.463 114.002 114.554 -0.149 0.000 2.944 428 T HA 0.616 4.963 4.350 -0.006 0.000 0.284 428 T C 1.266 175.940 174.700 -0.042 0.000 1.010 428 T CA 0.088 62.137 62.100 -0.085 0.000 1.025 428 T CB 1.265 70.055 68.868 -0.130 0.000 1.079 428 T HN 1.435 nan 8.240 nan 0.000 0.516 429 G N -0.792 108.031 108.800 0.038 0.000 2.418 429 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.217 429 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.217 429 G C 1.284 176.146 174.900 -0.064 0.000 1.158 429 G CA 1.071 46.220 45.100 0.082 0.000 0.771 429 G HN 1.036 nan 8.290 nan 0.000 0.545 430 H N 0.305 119.065 119.070 -0.517 0.000 2.319 430 H HA -0.072 4.480 4.556 -0.006 0.000 0.299 430 H C 2.596 177.595 175.328 -0.549 0.000 1.092 430 H CA 1.537 56.904 56.048 -1.134 0.000 1.302 430 H CB 0.168 29.300 29.762 -1.051 0.000 1.373 430 H HN 0.458 nan 8.280 nan 0.000 0.497 431 E N -0.252 119.824 120.200 -0.207 0.000 2.051 431 E HA -0.153 4.193 4.350 -0.006 0.000 0.192 431 E C 2.438 179.106 176.600 0.113 0.000 0.991 431 E CA 1.299 57.643 56.400 -0.093 0.000 0.799 431 E CB 0.094 29.741 29.700 -0.089 0.000 0.748 431 E HN 0.260 nan 8.360 nan 0.000 0.449 432 V N 0.774 120.729 119.914 0.068 0.000 2.295 432 V HA -0.325 3.792 4.120 -0.006 0.000 0.246 432 V C 2.424 178.741 176.094 0.372 0.000 1.049 432 V CA 1.612 64.011 62.300 0.165 0.000 1.024 432 V CB -0.414 31.459 31.823 0.084 0.000 0.648 432 V HN 0.489 nan 8.190 nan 0.000 0.447 433 C N -0.035 119.423 119.300 0.265 0.000 2.429 433 C HA -0.117 4.340 4.460 -0.006 0.000 0.277 433 C C 2.713 177.938 174.990 0.392 0.000 1.262 433 C CA 0.929 60.164 59.018 0.361 0.000 1.733 433 C CB -1.463 26.470 27.740 0.320 0.000 2.010 433 C HN 0.625 nan 8.230 nan 0.000 0.483 434 N N 0.314 119.141 118.700 0.210 0.000 2.061 434 N HA -0.146 4.590 4.740 -0.006 0.000 0.193 434 N C 1.393 177.049 175.510 0.243 0.000 1.030 434 N CA 1.693 54.839 53.050 0.160 0.000 0.856 434 N CB -0.638 37.773 38.487 -0.127 0.000 1.023 434 N HN 0.587 nan 8.380 nan 0.000 0.424 435 Y N -0.631 119.867 120.300 0.330 0.000 2.293 435 Y HA -0.078 4.468 4.550 -0.006 0.000 0.291 435 Y C 2.084 178.353 175.900 0.614 0.000 1.137 435 Y CA 0.647 59.008 58.100 0.436 0.000 1.202 435 Y CB -0.412 38.224 38.460 0.293 0.000 0.990 435 Y HN 0.031 nan 8.280 nan 0.000 0.537 436 F N -1.427 118.865 119.950 0.570 0.000 2.206 436 F HA -0.168 4.356 4.527 -0.005 0.000 0.298 436 F C 1.958 177.976 175.800 0.363 0.000 1.090 436 F CA 1.079 59.194 58.000 0.191 0.000 1.323 436 F CB -0.489 38.507 39.000 -0.006 0.000 1.028 436 F HN 0.162 nan 8.300 nan 0.000 0.492 437 W N 1.119 122.527 121.300 0.180 0.000 2.525 437 W HA 0.081 4.738 4.660 -0.004 0.000 0.288 437 W C 0.709 177.264 176.519 0.061 0.000 1.200 437 W CA 0.567 57.947 57.345 0.058 0.000 1.349 437 W CB -0.586 28.964 29.460 0.149 0.000 1.102 437 W HN -0.170 nan 8.180 nan 0.000 0.558 438 N N 1.064 119.876 118.700 0.186 0.000 2.429 438 N HA -0.060 4.677 4.740 -0.006 0.000 0.271 438 N C 1.208 176.664 175.510 -0.090 0.000 1.272 438 N CA 0.814 53.850 53.050 -0.023 0.000 0.921 438 N CB 1.104 39.678 38.487 0.145 0.000 1.128 438 N HN 0.141 nan 8.380 nan 0.000 0.481 439 V N 0.568 120.314 119.914 -0.280 0.000 2.759 439 V HA -0.126 3.991 4.120 -0.006 0.000 0.256 439 V C 1.192 177.318 176.094 0.054 0.000 1.080 439 V CA 1.449 63.668 62.300 -0.135 0.000 1.101 439 V CB -0.364 31.418 31.823 -0.069 0.000 0.698 439 V HN 0.432 nan 8.190 nan 0.000 0.477 440 D N 1.577 121.996 120.400 0.031 0.000 2.221 440 D HA -0.099 4.537 4.640 -0.006 0.000 0.204 440 D C 1.864 178.236 176.300 0.121 0.000 0.982 440 D CA 2.005 56.048 54.000 0.071 0.000 0.857 440 D CB 0.003 40.837 40.800 0.055 0.000 0.934 440 D HN 0.708 nan 8.370 nan 0.000 0.475 441 V N -2.027 117.992 119.914 0.176 0.000 3.380 441 V HA 0.320 4.437 4.120 -0.006 0.000 0.307 441 V C 1.855 178.062 176.094 0.189 0.000 1.434 441 V CA -0.366 62.100 62.300 0.277 0.000 1.075 441 V CB 0.536 32.667 31.823 0.514 0.000 0.954 441 V HN -0.188 nan 8.190 nan 0.000 0.444 442 R N 2.818 123.324 120.500 0.010 0.000 2.083 442 R HA -0.133 4.203 4.340 -0.006 0.000 0.237 442 R C 1.703 177.657 176.300 -0.578 0.000 1.137 442 R CA 2.752 58.613 56.100 -0.399 0.000 0.951 442 R CB -1.176 28.817 30.300 -0.512 0.000 0.851 442 R HN 0.721 nan 8.270 nan 0.000 0.434 443 N N 0.048 118.620 118.700 -0.213 0.000 2.364 443 N HA -0.115 4.621 4.740 -0.006 0.000 0.183 443 N C 0.656 176.059 175.510 -0.179 0.000 1.022 443 N CA 1.090 54.038 53.050 -0.171 0.000 0.883 443 N CB -0.034 38.431 38.487 -0.036 0.000 0.965 443 N HN 0.300 nan 8.380 nan 0.000 0.438 444 D N -0.190 120.128 120.400 -0.138 0.000 2.269 444 D HA -0.104 4.532 4.640 -0.006 0.000 0.208 444 D C 1.424 177.609 176.300 -0.192 0.000 0.963 444 D CA 0.724 54.685 54.000 -0.065 0.000 0.864 444 D CB -0.049 40.834 40.800 0.139 0.000 0.936 444 D HN 0.670 nan 8.370 nan 0.000 0.505 445 W N 0.582 121.662 121.300 -0.368 0.000 2.974 445 W HA 0.257 4.916 4.660 -0.003 0.000 0.250 445 W C 0.266 176.744 176.519 -0.069 0.000 1.074 445 W CA -0.438 56.714 57.345 -0.322 0.000 1.410 445 W CB -0.064 29.086 29.460 -0.517 0.000 0.846 445 W HN -0.269 nan 8.180 nan 0.000 0.680 446 E N 2.180 121.945 120.200 -0.726 0.000 2.360 446 E HA 0.143 4.490 4.350 -0.006 0.000 0.269 446 E C 0.530 176.979 176.600 -0.251 0.000 1.022 446 E CA 0.841 56.843 56.400 -0.662 0.000 0.887 446 E CB 1.761 30.849 29.700 -1.020 0.000 0.990 446 E HN -0.022 nan 8.360 nan 0.000 0.426 447 T N 1.329 115.815 114.554 -0.114 0.000 2.955 447 T HA 0.009 4.356 4.350 -0.006 0.000 0.251 447 T C 1.171 175.841 174.700 -0.051 0.000 1.002 447 T CA 0.835 62.907 62.100 -0.046 0.000 0.970 447 T CB 0.080 68.965 68.868 0.028 0.000 1.091 447 T HN 0.616 nan 8.240 nan 0.000 0.495 448 T N -0.401 114.116 114.554 -0.062 0.000 3.086 448 T HA 0.455 4.801 4.350 -0.006 0.000 0.250 448 T C 0.455 175.169 174.700 0.024 0.000 1.074 448 T CA -0.228 61.867 62.100 -0.008 0.000 0.988 448 T CB -0.299 68.567 68.868 -0.003 0.000 0.988 448 T HN 0.280 nan 8.240 nan 0.000 0.530 449 I N 1.578 122.095 120.570 -0.089 0.000 2.359 449 I HA 0.353 4.520 4.170 -0.006 0.000 0.294 449 I C 1.345 177.403 176.117 -0.099 0.000 0.987 449 I CA -0.686 60.514 61.300 -0.166 0.000 1.225 449 I CB 2.151 39.995 38.000 -0.260 0.000 1.366 449 I HN 0.129 nan 8.210 nan 0.000 0.466 450 E N 5.055 125.199 120.200 -0.093 0.000 2.024 450 E HA 0.010 4.357 4.350 -0.006 0.000 0.190 450 E C -0.066 176.514 176.600 -0.034 0.000 0.974 450 E CA 0.973 57.344 56.400 -0.048 0.000 0.810 450 E CB 0.406 30.087 29.700 -0.032 0.000 0.775 450 E HN 0.695 nan 8.360 nan 0.000 0.453 451 N N -1.392 117.289 118.700 -0.032 0.000 2.357 451 N HA 0.414 5.150 4.740 -0.006 0.000 0.284 451 N C -1.448 174.096 175.510 0.058 0.000 1.236 451 N CA -0.697 52.352 53.050 -0.002 0.000 0.774 451 N CB 2.070 40.566 38.487 0.016 0.000 1.534 451 N HN 0.117 nan 8.380 nan 0.000 0.478 452 F N -0.912 118.988 119.950 -0.083 0.000 2.678 452 F HA 0.673 5.198 4.527 -0.004 0.000 0.308 452 F C -1.470 174.332 175.800 0.003 0.000 1.118 452 F CA -0.798 57.134 58.000 -0.114 0.000 0.959 452 F CB 1.131 39.997 39.000 -0.225 0.000 1.305 452 F HN 0.660 nan 8.300 nan 0.000 0.443 453 H N -0.275 118.766 119.070 -0.049 0.000 3.046 453 H HA 0.708 5.261 4.556 -0.005 0.000 0.361 453 H C -2.088 173.222 175.328 -0.030 0.000 1.235 453 H CA -1.438 54.503 56.048 -0.178 0.000 1.146 453 H CB 1.388 31.045 29.762 -0.174 0.000 1.859 453 H HN 0.606 nan 8.280 nan 0.000 0.548 454 V N 3.625 123.535 119.914 -0.005 0.000 2.405 454 V HA -0.006 4.111 4.120 -0.006 0.000 0.264 454 V C 1.087 177.160 176.094 -0.034 0.000 1.048 454 V CA -0.161 62.090 62.300 -0.082 0.000 0.966 454 V CB 0.482 32.263 31.823 -0.071 0.000 1.015 454 V HN 0.817 nan 8.190 nan 0.000 0.477 455 V N 3.677 123.487 119.914 -0.174 0.000 2.358 455 V HA -0.021 4.095 4.120 -0.006 0.000 0.246 455 V C 0.904 176.887 176.094 -0.186 0.000 1.047 455 V CA 1.598 63.789 62.300 -0.183 0.000 1.035 455 V CB -0.198 31.378 31.823 -0.412 0.000 0.658 455 V HN 0.973 nan 8.190 nan 0.000 0.452 456 E N -1.423 118.673 120.200 -0.174 0.000 2.363 456 E HA 0.287 4.633 4.350 -0.006 0.000 0.281 456 E C -1.431 175.136 176.600 -0.055 0.000 0.953 456 E CA -0.444 55.908 56.400 -0.080 0.000 0.778 456 E CB 2.076 31.757 29.700 -0.032 0.000 1.220 456 E HN 0.151 nan 8.360 nan 0.000 0.431 457 T N 4.548 119.098 114.554 -0.007 0.000 2.743 457 T HA 0.289 4.636 4.350 -0.006 0.000 0.292 457 T C 1.092 175.809 174.700 0.027 0.000 0.972 457 T CA -0.304 61.804 62.100 0.013 0.000 0.967 457 T CB 0.647 69.536 68.868 0.035 0.000 0.926 457 T HN 0.422 nan 8.240 nan 0.000 0.459 458 L N 1.867 123.083 121.223 -0.010 0.000 2.168 458 L HA 0.456 4.793 4.340 -0.006 0.000 0.203 458 L C 1.267 178.148 176.870 0.017 0.000 1.078 458 L CA 0.391 55.194 54.840 -0.062 0.000 0.780 458 L CB -0.108 41.729 42.059 -0.370 0.000 0.939 458 L HN 0.692 nan 8.230 nan 0.000 0.451 459 A N -1.559 121.292 122.820 0.051 0.000 2.557 459 A HA 0.305 4.622 4.320 -0.006 0.000 0.292 459 A C -0.503 177.168 177.584 0.144 0.000 1.139 459 A CA -0.482 51.630 52.037 0.126 0.000 0.665 459 A CB 0.310 19.424 19.000 0.190 0.000 1.285 459 A HN -0.049 nan 8.150 nan 0.000 0.433 460 D N 0.795 121.276 120.400 0.135 0.000 2.182 460 D HA -0.131 4.506 4.640 -0.006 0.000 0.201 460 D C 1.096 177.492 176.300 0.161 0.000 0.986 460 D CA 2.102 56.193 54.000 0.151 0.000 0.847 460 D CB 0.045 40.910 40.800 0.107 0.000 0.942 460 D HN 0.603 nan 8.370 nan 0.000 0.467 461 N N -0.324 118.409 118.700 0.055 0.000 2.187 461 N HA 0.199 4.936 4.740 -0.006 0.000 0.212 461 N C -0.657 174.848 175.510 -0.008 0.000 1.152 461 N CA -0.224 52.704 53.050 -0.204 0.000 0.872 461 N CB 0.751 39.116 38.487 -0.204 0.000 1.025 461 N HN -0.048 nan 8.380 nan 0.000 0.514 462 A N 0.895 123.859 122.820 0.239 0.000 2.408 462 A HA 0.701 5.017 4.320 -0.006 0.000 0.295 462 A C -0.693 176.982 177.584 0.152 0.000 1.040 462 A CA -0.855 51.306 52.037 0.207 0.000 0.707 462 A CB 0.922 19.933 19.000 0.018 0.000 1.235 462 A HN 0.350 nan 8.150 nan 0.000 0.418 463 I N -0.956 119.686 120.570 0.119 0.000 3.074 463 I HA 0.756 4.922 4.170 -0.006 0.000 0.310 463 I C -1.173 174.824 176.117 -0.200 0.000 1.153 463 I CA -1.303 59.968 61.300 -0.049 0.000 0.993 463 I CB 2.232 40.173 38.000 -0.098 0.000 1.237 463 I HN 0.432 nan 8.210 nan 0.000 0.443 464 I N 3.711 124.129 120.570 -0.254 0.000 2.378 464 I HA 0.477 4.644 4.170 -0.006 0.000 0.291 464 I C -0.679 175.180 176.117 -0.429 0.000 0.992 464 I CA -0.468 60.613 61.300 -0.366 0.000 1.154 464 I CB 1.911 39.732 38.000 -0.299 0.000 1.315 464 I HN 0.388 nan 8.210 nan 0.000 0.448 465 I N 6.207 126.388 120.570 -0.648 0.000 2.404 465 I HA 0.283 4.449 4.170 -0.006 0.000 0.293 465 I C -0.968 174.818 176.117 -0.552 0.000 0.992 465 I CA -0.844 60.061 61.300 -0.659 0.000 1.149 465 I CB 1.702 39.148 38.000 -0.923 0.000 1.315 465 I HN 0.455 nan 8.210 nan 0.000 0.446 466 Y N 6.909 126.877 120.300 -0.553 0.000 2.342 466 Y HA 0.496 5.042 4.550 -0.007 0.000 0.334 466 Y C -0.472 175.274 175.900 -0.258 0.000 1.067 466 Y CA -0.281 57.578 58.100 -0.402 0.000 1.128 466 Y CB 1.056 39.229 38.460 -0.478 0.000 1.200 466 Y HN 0.591 nan 8.280 nan 0.000 0.464 467 Q N 3.015 122.332 119.800 -0.806 0.000 2.391 467 Q HA 0.560 4.896 4.340 -0.006 0.000 0.279 467 Q C -1.722 173.846 176.000 -0.720 0.000 1.028 467 Q CA -1.054 54.410 55.803 -0.564 0.000 0.836 467 Q CB 2.069 30.622 28.738 -0.309 0.000 1.414 467 Q HN 0.675 nan 8.270 nan 0.000 0.397 468 T N -1.091 113.188 114.554 -0.458 0.000 2.855 468 T HA 0.494 4.841 4.350 -0.006 0.000 0.281 468 T C -0.424 174.077 174.700 -0.332 0.000 1.007 468 T CA -0.666 61.254 62.100 -0.299 0.000 1.009 468 T CB 1.183 69.995 68.868 -0.093 0.000 0.983 468 T HN 0.563 nan 8.240 nan 0.000 0.455 469 H N 1.164 120.179 119.070 -0.093 0.000 2.479 469 H HA 0.380 4.933 4.556 -0.006 0.000 0.335 469 H C 0.233 175.527 175.328 -0.055 0.000 1.142 469 H CA -0.705 55.293 56.048 -0.084 0.000 1.234 469 H CB 1.391 31.096 29.762 -0.095 0.000 1.503 469 H HN 0.588 nan 8.280 nan 0.000 0.510 470 K N 1.617 122.058 120.400 0.069 0.000 2.485 470 K HA -0.023 4.294 4.320 -0.006 0.000 0.277 470 K C 0.564 177.186 176.600 0.036 0.000 0.990 470 K CA 0.168 56.474 56.287 0.032 0.000 0.994 470 K CB 0.833 33.340 32.500 0.013 0.000 0.906 470 K HN 0.355 nan 8.250 nan 0.000 0.488 471 R N 2.329 122.843 120.500 0.023 0.000 2.421 471 R HA 0.059 4.396 4.340 -0.006 0.000 0.305 471 R C -0.615 175.690 176.300 0.009 0.000 1.039 471 R CA -0.078 56.034 56.100 0.020 0.000 1.003 471 R CB 0.233 30.544 30.300 0.019 0.000 0.959 471 R HN 0.324 nan 8.270 nan 0.000 0.427 477 Q N 0.137 119.964 119.800 0.045 0.000 2.352 477 Q HA 0.487 4.824 4.340 -0.006 0.000 0.260 477 Q C -0.728 175.306 176.000 0.056 0.000 0.976 477 Q CA -0.054 55.778 55.803 0.049 0.000 0.881 477 Q CB 0.508 29.276 28.738 0.049 0.000 1.235 477 Q HN 0.493 nan 8.270 nan 0.000 0.419 478 R N 2.155 122.693 120.500 0.063 0.000 2.474 478 R HA 0.305 4.641 4.340 -0.006 0.000 0.295 478 R C -1.132 175.222 176.300 0.089 0.000 0.980 478 R CA -0.431 55.712 56.100 0.072 0.000 0.934 478 R CB 0.988 31.313 30.300 0.043 0.000 1.101 478 R HN 0.694 nan 8.270 nan 0.000 0.469 479 D N 0.292 120.728 120.400 0.059 0.000 2.374 479 D HA 0.571 5.207 4.640 -0.006 0.000 0.239 479 D C -1.092 175.198 176.300 -0.017 0.000 0.991 479 D CA -0.842 53.131 54.000 -0.045 0.000 0.960 479 D CB 1.574 42.326 40.800 -0.080 0.000 1.284 479 D HN 0.203 nan 8.370 nan 0.000 0.512 480 V N 0.060 119.893 119.914 -0.135 0.000 3.012 480 V HA 0.620 4.737 4.120 -0.006 0.000 0.307 480 V C -2.041 174.057 176.094 0.008 0.000 1.166 480 V CA -0.862 61.448 62.300 0.016 0.000 0.974 480 V CB 1.941 33.825 31.823 0.102 0.000 1.040 480 V HN 0.633 nan 8.190 nan 0.000 0.428 481 L N 7.939 129.239 121.223 0.130 0.000 2.406 481 L HA 0.794 5.131 4.340 -0.006 0.000 0.270 481 L C -1.362 175.567 176.870 0.098 0.000 0.982 481 L CA -0.145 54.750 54.840 0.092 0.000 0.843 481 L CB 1.435 43.589 42.059 0.157 0.000 1.225 481 L HN 0.744 nan 8.230 nan 0.000 0.412 482 Y N 2.981 123.194 120.300 -0.144 0.000 2.534 482 Y HA 0.625 5.171 4.550 -0.006 0.000 0.345 482 Y C -1.520 174.174 175.900 -0.343 0.000 1.031 482 Y CA -1.544 56.423 58.100 -0.222 0.000 1.022 482 Y CB 1.204 39.566 38.460 -0.164 0.000 1.292 482 Y HN 0.543 nan 8.280 nan 0.000 0.459 483 L N 3.172 124.101 121.223 -0.491 0.000 2.331 483 L HA 0.510 4.847 4.340 -0.006 0.000 0.278 483 L C -0.182 176.480 176.870 -0.348 0.000 1.106 483 L CA -0.126 54.332 54.840 -0.636 0.000 0.824 483 L CB 1.044 42.441 42.059 -1.104 0.000 1.142 483 L HN 0.842 nan 8.230 nan 0.000 0.443 484 S N 4.527 120.149 115.700 -0.130 0.000 2.596 484 S HA 0.555 5.021 4.470 -0.006 0.000 0.318 484 S C -1.078 173.761 174.600 0.398 0.000 1.097 484 S CA -0.552 57.753 58.200 0.176 0.000 1.080 484 S CB 1.409 64.686 63.200 0.128 0.000 0.991 484 S HN 0.514 nan 8.310 nan 0.000 0.471 485 V N 6.865 126.996 119.914 0.361 0.000 2.656 485 V HA 0.691 4.808 4.120 -0.006 0.000 0.307 485 V C -0.841 175.282 176.094 0.047 0.000 1.051 485 V CA -0.926 61.510 62.300 0.227 0.000 0.893 485 V CB 1.797 33.746 31.823 0.212 0.000 0.999 485 V HN 0.915 nan 8.190 nan 0.000 0.426 486 I N 6.997 127.353 120.570 -0.356 0.000 2.378 486 I HA 0.664 4.830 4.170 -0.006 0.000 0.291 486 I C -0.412 175.633 176.117 -0.120 0.000 0.992 486 I CA -0.468 60.664 61.300 -0.280 0.000 1.154 486 I CB 0.737 38.364 38.000 -0.623 0.000 1.315 486 I HN 0.679 nan 8.210 nan 0.000 0.448 487 R N 6.056 126.545 120.500 -0.018 0.000 2.673 487 R HA 0.399 4.736 4.340 -0.006 0.000 0.281 487 R C -1.306 174.750 176.300 -0.406 0.000 0.991 487 R CA -1.067 54.944 56.100 -0.148 0.000 0.896 487 R CB 2.595 32.846 30.300 -0.083 0.000 1.201 487 R HN 0.513 nan 8.270 nan 0.000 0.457 488 K N 3.352 123.285 120.400 -0.779 0.000 2.213 488 K HA 0.301 4.618 4.320 -0.006 0.000 0.270 488 K C -0.504 175.753 176.600 -0.572 0.000 1.002 488 K CA -0.565 55.018 56.287 -1.172 0.000 0.868 488 K CB 0.750 32.234 32.500 -1.693 0.000 1.093 488 K HN 0.353 nan 8.250 nan 0.000 0.454 489 I N 7.018 127.326 120.570 -0.437 0.000 2.297 489 I HA 0.251 4.418 4.170 -0.006 0.000 0.291 489 I C -2.150 173.839 176.117 -0.213 0.000 1.033 489 I CA -3.060 58.096 61.300 -0.240 0.000 1.253 489 I CB 0.587 38.501 38.000 -0.144 0.000 1.396 489 I HN 0.459 nan 8.210 nan 0.000 0.476 490 P HA 0.061 nan 4.420 nan 0.000 0.266 490 P C -0.191 177.056 177.300 -0.087 0.000 1.195 490 P CA -0.069 62.956 63.100 -0.125 0.000 0.768 490 P CB 0.659 32.300 31.700 -0.098 0.000 0.838 491 A N 3.162 125.942 122.820 -0.066 0.000 2.425 491 A HA 0.149 4.465 4.320 -0.006 0.000 0.249 491 A C 1.382 178.942 177.584 -0.040 0.000 1.084 491 A CA -0.260 51.750 52.037 -0.045 0.000 0.781 491 A CB -0.403 18.579 19.000 -0.030 0.000 1.019 491 A HN 0.644 nan 8.150 nan 0.000 0.490 492 L N 1.086 122.288 121.223 -0.035 0.000 2.217 492 L HA 0.006 4.343 4.340 -0.006 0.000 0.211 492 L C 1.395 178.249 176.870 -0.027 0.000 1.107 492 L CA 1.567 56.388 54.840 -0.032 0.000 0.783 492 L CB -0.567 41.474 42.059 -0.030 0.000 0.919 492 L HN 0.964 nan 8.230 nan 0.000 0.442 493 T N -5.849 108.691 114.554 -0.024 0.000 2.865 493 T HA 0.233 4.580 4.350 -0.006 0.000 0.294 493 T C 0.355 175.043 174.700 -0.020 0.000 1.119 493 T CA -0.798 61.290 62.100 -0.021 0.000 1.007 493 T CB 1.703 70.560 68.868 -0.018 0.000 1.225 493 T HN -0.002 nan 8.240 nan 0.000 0.515 494 E N 0.200 120.389 120.200 -0.019 0.000 2.511 494 E HA 0.002 4.349 4.350 -0.006 0.000 0.196 494 E C 0.979 177.570 176.600 -0.016 0.000 1.066 494 E CA 0.126 56.515 56.400 -0.018 0.000 0.871 494 E CB -0.048 29.640 29.700 -0.020 0.000 0.863 494 E HN 0.447 nan 8.360 nan 0.000 0.520 495 N N 0.978 119.669 118.700 -0.014 0.000 2.412 495 N HA -0.005 4.731 4.740 -0.006 0.000 0.184 495 N C -0.141 175.363 175.510 -0.009 0.000 1.101 495 N CA 0.571 53.614 53.050 -0.012 0.000 0.881 495 N CB 0.430 38.910 38.487 -0.012 0.000 0.969 495 N HN 0.132 nan 8.380 nan 0.000 0.459 496 D N 1.169 121.563 120.400 -0.010 0.000 2.299 496 D HA 0.358 4.995 4.640 -0.006 0.000 0.243 496 D C -2.211 174.088 176.300 -0.001 0.000 0.982 496 D CA -1.251 52.744 54.000 -0.008 0.000 0.924 496 D CB 1.946 42.737 40.800 -0.014 0.000 1.238 496 D HN -0.018 nan 8.370 nan 0.000 0.484 497 P HA 0.227 nan 4.420 nan 0.000 0.281 497 P C -0.423 176.886 177.300 0.016 0.000 1.249 497 P CA -0.380 62.735 63.100 0.024 0.000 0.810 497 P CB 1.374 33.096 31.700 0.036 0.000 1.008 498 E N 0.125 120.343 120.200 0.031 0.000 2.349 498 E HA 0.305 4.652 4.350 -0.006 0.000 0.265 498 E C -0.331 176.279 176.600 0.017 0.000 1.064 498 E CA -0.144 56.253 56.400 -0.005 0.000 0.886 498 E CB 0.633 30.330 29.700 -0.004 0.000 1.036 498 E HN 0.385 nan 8.360 nan 0.000 0.413 499 T N 1.639 116.153 114.554 -0.067 0.000 2.824 499 T HA 0.292 4.639 4.350 -0.006 0.000 0.282 499 T C -1.110 173.514 174.700 -0.127 0.000 0.993 499 T CA -0.657 61.432 62.100 -0.018 0.000 0.967 499 T CB 0.444 69.301 68.868 -0.018 0.000 0.960 499 T HN 0.311 nan 8.240 nan 0.000 0.441 500 W N 2.877 124.181 121.300 0.007 0.000 2.433 500 W HA 0.738 5.395 4.660 -0.006 0.000 0.315 500 W C -0.164 176.373 176.519 0.030 0.000 1.087 500 W CA -0.726 56.621 57.345 0.003 0.000 1.205 500 W CB 0.945 30.415 29.460 0.017 0.000 1.288 500 W HN 0.491 nan 8.180 nan 0.000 0.504 501 I N 3.409 124.115 120.570 0.226 0.000 2.582 501 I HA 0.552 4.719 4.170 -0.006 0.000 0.292 501 I C -1.427 174.824 176.117 0.223 0.000 1.066 501 I CA -0.979 60.427 61.300 0.176 0.000 1.053 501 I CB 1.471 39.525 38.000 0.089 0.000 1.241 501 I HN 0.029 nan 8.210 nan 0.000 0.421 502 V N 6.976 127.053 119.914 0.271 0.000 2.384 502 V HA 0.341 4.457 4.120 -0.006 0.000 0.287 502 V C -0.506 175.776 176.094 0.313 0.000 1.020 502 V CA -0.541 61.976 62.300 0.362 0.000 0.850 502 V CB 1.321 33.522 31.823 0.631 0.000 0.987 502 V HN 0.823 nan 8.190 nan 0.000 0.436 503 C N 6.257 125.742 119.300 0.309 0.000 2.298 503 C HA 0.614 5.071 4.460 -0.006 0.000 0.323 503 C C -0.338 174.886 174.990 0.390 0.000 1.284 503 C CA -0.591 58.625 59.018 0.331 0.000 1.577 503 C CB 0.084 28.065 27.740 0.402 0.000 2.249 503 C HN 0.883 nan 8.230 nan 0.000 0.497 504 N N 5.546 124.447 118.700 0.334 0.000 2.479 504 N HA 0.611 5.348 4.740 -0.006 0.000 0.261 504 N C -1.010 174.656 175.510 0.261 0.000 0.979 504 N CA -0.136 53.057 53.050 0.238 0.000 0.930 504 N CB 1.171 39.676 38.487 0.030 0.000 1.172 504 N HN 0.705 nan 8.380 nan 0.000 0.499 505 F N -1.362 118.689 119.950 0.169 0.000 2.569 505 F HA 0.576 5.100 4.527 -0.005 0.000 0.312 505 F C 0.099 175.975 175.800 0.126 0.000 1.109 505 F CA -1.115 56.956 58.000 0.119 0.000 0.919 505 F CB 0.877 39.944 39.000 0.112 0.000 1.211 505 F HN 0.007 nan 8.300 nan 0.000 0.446 506 S N 2.213 118.062 115.700 0.248 0.000 2.546 506 S HA 0.473 4.939 4.470 -0.006 0.000 0.290 506 S C -0.013 174.685 174.600 0.164 0.000 1.290 506 S CA -0.193 58.110 58.200 0.171 0.000 1.069 506 S CB 0.653 63.947 63.200 0.157 0.000 0.846 506 S HN 0.916 nan 8.310 nan 0.000 0.495 507 V N 0.488 120.438 119.914 0.060 0.000 3.141 507 V HA 0.681 4.798 4.120 -0.006 0.000 0.312 507 V C -0.966 175.208 176.094 0.135 0.000 1.157 507 V CA -1.251 61.099 62.300 0.082 0.000 1.041 507 V CB 1.972 33.684 31.823 -0.184 0.000 1.071 507 V HN 0.549 nan 8.190 nan 0.000 0.441 508 D N 0.640 121.165 120.400 0.209 0.000 2.225 508 D HA 0.596 5.232 4.640 -0.006 0.000 0.249 508 D C -0.990 175.461 176.300 0.252 0.000 1.052 508 D CA 0.380 54.499 54.000 0.197 0.000 0.909 508 D CB 1.372 42.271 40.800 0.165 0.000 1.186 508 D HN 0.966 nan 8.370 nan 0.000 0.431 509 H N 0.040 119.173 119.070 0.105 0.000 2.947 509 H HA 0.148 4.701 4.556 -0.006 0.000 0.354 509 H C -0.024 175.339 175.328 0.059 0.000 1.085 509 H CA -0.514 55.590 56.048 0.092 0.000 1.253 509 H CB 1.334 31.135 29.762 0.064 0.000 1.757 509 H HN 0.066 nan 8.280 nan 0.000 0.523 510 D N 1.914 122.209 120.400 -0.174 0.000 2.221 510 D HA -0.116 4.521 4.640 -0.006 0.000 0.204 510 D C 1.219 177.562 176.300 0.072 0.000 0.982 510 D CA 1.446 55.415 54.000 -0.051 0.000 0.857 510 D CB 0.210 40.941 40.800 -0.115 0.000 0.934 510 D HN 0.425 nan 8.370 nan 0.000 0.475 511 S N -0.544 115.322 115.700 0.276 0.000 2.527 511 S HA 0.192 4.659 4.470 -0.006 0.000 0.222 511 S C 1.035 175.696 174.600 0.103 0.000 0.985 511 S CA 0.224 58.555 58.200 0.219 0.000 0.921 511 S CB 0.564 63.930 63.200 0.276 0.000 0.772 511 S HN 0.281 nan 8.310 nan 0.000 0.529 512 A N 2.940 125.833 122.820 0.121 0.000 2.978 512 A HA 0.548 4.865 4.320 -0.006 0.000 0.341 512 A C -2.663 174.948 177.584 0.047 0.000 1.105 512 A CA -1.422 50.610 52.037 -0.008 0.000 0.819 512 A CB 0.457 19.433 19.000 -0.039 0.000 1.080 512 A HN 0.138 nan 8.150 nan 0.000 0.476 513 P HA 0.380 nan 4.420 nan 0.000 0.277 513 P C -0.080 177.253 177.300 0.055 0.000 1.271 513 P CA -0.478 62.649 63.100 0.046 0.000 0.795 513 P CB 0.737 32.455 31.700 0.029 0.000 1.101 514 L N 1.368 122.631 121.223 0.068 0.000 2.490 514 L HA 0.054 4.391 4.340 -0.006 0.000 0.274 514 L C 1.147 178.053 176.870 0.060 0.000 1.201 514 L CA 0.167 55.053 54.840 0.077 0.000 0.869 514 L CB -0.671 41.430 42.059 0.070 0.000 1.123 514 L HN 0.553 nan 8.230 nan 0.000 0.484 515 N N 0.979 119.723 118.700 0.073 0.000 2.531 515 N HA 0.280 5.016 4.740 -0.006 0.000 0.290 515 N C -0.008 175.537 175.510 0.058 0.000 1.257 515 N CA -0.888 52.196 53.050 0.056 0.000 0.863 515 N CB 0.575 39.096 38.487 0.057 0.000 1.320 515 N HN 0.299 nan 8.380 nan 0.000 0.538 516 N N -0.579 118.148 118.700 0.046 0.000 2.415 516 N HA -0.025 4.712 4.740 -0.006 0.000 0.176 516 N C 1.187 176.725 175.510 0.046 0.000 1.042 516 N CA 0.429 53.504 53.050 0.042 0.000 0.902 516 N CB -0.059 38.446 38.487 0.031 0.000 0.986 516 N HN 0.672 nan 8.380 nan 0.000 0.447 517 R N -0.705 119.826 120.500 0.052 0.000 2.161 517 R HA 0.200 4.536 4.340 -0.006 0.000 0.213 517 R C 0.380 176.719 176.300 0.065 0.000 1.055 517 R CA 0.479 56.611 56.100 0.053 0.000 0.996 517 R CB -0.180 30.151 30.300 0.051 0.000 0.901 517 R HN -0.051 nan 8.270 nan 0.000 0.456 518 C N 1.091 120.440 119.300 0.081 0.000 2.529 518 C HA 0.564 5.021 4.460 -0.006 0.000 0.329 518 C C -0.056 174.984 174.990 0.084 0.000 1.194 518 C CA -0.805 58.265 59.018 0.088 0.000 1.779 518 C CB 2.228 30.038 27.740 0.117 0.000 2.322 518 C HN 0.165 nan 8.230 nan 0.000 0.500 519 V N 3.059 123.018 119.914 0.075 0.000 2.383 519 V HA 0.348 4.465 4.120 -0.006 0.000 0.275 519 V C 0.247 176.385 176.094 0.074 0.000 1.036 519 V CA -0.282 62.060 62.300 0.071 0.000 0.889 519 V CB 1.079 32.939 31.823 0.062 0.000 0.985 519 V HN 0.740 nan 8.190 nan 0.000 0.459 520 R N 4.854 125.402 120.500 0.080 0.000 2.248 520 R HA 0.511 4.847 4.340 -0.006 0.000 0.337 520 R C 0.185 176.526 176.300 0.069 0.000 1.085 520 R CA 0.177 56.329 56.100 0.086 0.000 0.934 520 R CB 0.142 30.503 30.300 0.102 0.000 1.034 520 R HN 0.836 nan 8.270 nan 0.000 0.465 521 A N 4.261 127.116 122.820 0.058 0.000 2.386 521 A HA 0.412 4.728 4.320 -0.006 0.000 0.248 521 A C -0.547 177.069 177.584 0.054 0.000 1.082 521 A CA -0.309 51.752 52.037 0.041 0.000 0.789 521 A CB 0.436 19.443 19.000 0.012 0.000 1.025 521 A HN 0.568 nan 8.150 nan 0.000 0.490 522 K N 1.588 122.016 120.400 0.048 0.000 2.413 522 K HA 0.511 4.827 4.320 -0.006 0.000 0.257 522 K C -0.738 175.895 176.600 0.054 0.000 0.946 522 K CA -0.076 56.249 56.287 0.064 0.000 0.823 522 K CB 1.314 33.855 32.500 0.068 0.000 1.109 522 K HN 0.731 nan 8.250 nan 0.000 0.427 523 I N -0.545 120.064 120.570 0.064 0.000 2.740 523 I HA 0.598 4.764 4.170 -0.006 0.000 0.303 523 I C -0.677 175.506 176.117 0.110 0.000 1.044 523 I CA -0.747 60.582 61.300 0.050 0.000 1.064 523 I CB 2.282 40.263 38.000 -0.032 0.000 1.249 523 I HN 0.270 nan 8.210 nan 0.000 0.433 524 N N 4.421 123.186 118.700 0.109 0.000 2.581 524 N HA 0.518 5.254 4.740 -0.006 0.000 0.279 524 N C -2.073 173.524 175.510 0.145 0.000 1.124 524 N CA -0.326 52.831 53.050 0.179 0.000 0.833 524 N CB 1.850 40.420 38.487 0.139 0.000 1.338 524 N HN 0.588 nan 8.380 nan 0.000 0.533 525 V N 1.466 121.457 119.914 0.129 0.000 2.656 525 V HA 0.959 5.076 4.120 -0.006 0.000 0.307 525 V C -0.476 175.587 176.094 -0.051 0.000 1.051 525 V CA -0.753 61.542 62.300 -0.009 0.000 0.893 525 V CB 1.497 33.332 31.823 0.020 0.000 0.999 525 V HN 0.808 nan 8.190 nan 0.000 0.426 526 A N 4.844 127.483 122.820 -0.302 0.000 2.422 526 A HA 0.918 5.235 4.320 -0.006 0.000 0.302 526 A C -1.056 176.386 177.584 -0.236 0.000 1.041 526 A CA -0.635 51.204 52.037 -0.330 0.000 0.708 526 A CB 1.753 20.208 19.000 -0.910 0.000 1.257 526 A HN 0.897 nan 8.150 nan 0.000 0.414 527 M N 3.256 122.825 119.600 -0.051 0.000 2.072 527 M HA 0.658 5.135 4.480 -0.006 0.000 0.331 527 M C -1.828 174.488 176.300 0.027 0.000 1.004 527 M CA -0.185 55.085 55.300 -0.049 0.000 0.952 527 M CB 0.212 32.606 32.600 -0.343 0.000 1.511 527 M HN 0.482 nan 8.290 nan 0.000 0.422 528 I N 5.020 125.607 120.570 0.028 0.000 2.389 528 I HA 0.495 4.661 4.170 -0.006 0.000 0.288 528 I C -1.136 175.031 176.117 0.083 0.000 0.999 528 I CA -0.558 60.775 61.300 0.056 0.000 1.129 528 I CB 1.317 39.329 38.000 0.019 0.000 1.288 528 I HN 0.646 nan 8.210 nan 0.000 0.444 529 C N 4.821 124.199 119.300 0.131 0.000 2.498 529 C HA 0.597 5.054 4.460 -0.006 0.000 0.316 529 C C -0.257 174.828 174.990 0.158 0.000 1.209 529 C CA -0.731 58.368 59.018 0.134 0.000 1.518 529 C CB 1.539 29.369 27.740 0.149 0.000 2.147 529 C HN 0.688 nan 8.230 nan 0.000 0.483 530 Q N 0.572 120.441 119.800 0.116 0.000 2.394 530 Q HA 0.635 4.971 4.340 -0.006 0.000 0.273 530 Q C -0.954 175.112 176.000 0.110 0.000 1.089 530 Q CA -0.335 55.540 55.803 0.120 0.000 0.812 530 Q CB 2.558 31.342 28.738 0.077 0.000 1.353 530 Q HN 0.725 nan 8.270 nan 0.000 0.438 531 T N 1.866 116.500 114.554 0.134 0.000 2.797 531 T HA 0.484 4.830 4.350 -0.006 0.000 0.279 531 T C -0.934 173.831 174.700 0.109 0.000 0.991 531 T CA -0.613 61.564 62.100 0.127 0.000 0.979 531 T CB 0.574 69.555 68.868 0.187 0.000 0.943 531 T HN 0.161 nan 8.240 nan 0.000 0.444 532 L N 3.869 125.142 121.223 0.083 0.000 2.287 532 L HA 0.556 4.893 4.340 -0.006 0.000 0.287 532 L C -0.395 176.523 176.870 0.080 0.000 1.022 532 L CA -0.476 54.404 54.840 0.066 0.000 0.814 532 L CB 1.466 43.551 42.059 0.043 0.000 1.217 532 L HN 0.428 nan 8.230 nan 0.000 0.420 533 V N 2.326 122.287 119.914 0.079 0.000 2.409 533 V HA 0.690 4.807 4.120 -0.006 0.000 0.291 533 V C 0.224 176.346 176.094 0.046 0.000 1.020 533 V CA -0.568 61.784 62.300 0.087 0.000 0.848 533 V CB 1.596 33.480 31.823 0.101 0.000 0.990 533 V HN 0.873 nan 8.190 nan 0.000 0.430 543 S N 6.371 122.107 115.700 0.059 0.000 2.823 543 S HA 0.658 5.124 4.470 -0.006 0.000 0.316 543 S C 0.882 175.488 174.600 0.011 0.000 1.116 543 S CA -0.825 57.391 58.200 0.027 0.000 0.911 543 S CB 2.020 65.225 63.200 0.008 0.000 1.276 543 S HN 0.582 nan 8.310 nan 0.000 0.565 544 R N 0.216 120.700 120.500 -0.027 0.000 2.189 544 R HA -0.018 4.318 4.340 -0.006 0.000 0.223 544 R C 0.698 176.976 176.300 -0.036 0.000 1.092 544 R CA 1.146 57.214 56.100 -0.053 0.000 0.989 544 R CB -0.771 29.483 30.300 -0.077 0.000 0.876 544 R HN 0.660 nan 8.270 nan 0.000 0.457 545 D N 0.611 120.999 120.400 -0.020 0.000 2.264 545 D HA -0.071 4.565 4.640 -0.006 0.000 0.208 545 D C 0.847 177.146 176.300 -0.002 0.000 0.966 545 D CA 0.846 54.838 54.000 -0.014 0.000 0.864 545 D CB 0.002 40.796 40.800 -0.009 0.000 0.933 545 D HN 0.174 nan 8.370 nan 0.000 0.499 546 N N 0.058 118.766 118.700 0.014 0.000 2.203 546 N HA 0.129 4.866 4.740 -0.006 0.000 0.207 546 N C 0.217 175.755 175.510 0.047 0.000 1.130 546 N CA 0.000 53.069 53.050 0.031 0.000 0.861 546 N CB 1.141 39.655 38.487 0.045 0.000 1.005 546 N HN 0.358 nan 8.380 nan 0.000 0.507 547 I N -2.078 118.512 120.570 0.032 0.000 2.569 547 I HA 0.629 4.796 4.170 -0.006 0.000 0.296 547 I C -1.161 174.959 176.117 0.005 0.000 1.028 547 I CA -1.224 60.101 61.300 0.042 0.000 1.082 547 I CB 2.100 40.126 38.000 0.043 0.000 1.264 547 I HN -0.314 nan 8.210 nan 0.000 0.429 548 L N 6.443 127.675 121.223 0.016 0.000 2.436 548 L HA 0.570 4.906 4.340 -0.006 0.000 0.268 548 L C -1.259 175.612 176.870 0.002 0.000 0.974 548 L CA -0.208 54.629 54.840 -0.006 0.000 0.826 548 L CB 1.700 43.760 42.059 0.001 0.000 1.291 548 L HN 0.971 nan 8.230 nan 0.000 0.406 549 C N 5.519 124.802 119.300 -0.027 0.000 2.255 549 C HA 0.574 5.031 4.460 -0.006 0.000 0.326 549 C C -0.289 174.693 174.990 -0.014 0.000 1.258 549 C CA -0.764 58.245 59.018 -0.014 0.000 1.676 549 C CB -0.236 27.477 27.740 -0.044 0.000 2.314 549 C HN 0.707 nan 8.230 nan 0.000 0.509 550 K N 6.715 127.127 120.400 0.020 0.000 2.248 550 K HA 0.496 4.813 4.320 -0.006 0.000 0.281 550 K C -0.525 176.098 176.600 0.040 0.000 1.054 550 K CA 0.100 56.405 56.287 0.029 0.000 0.903 550 K CB 1.136 33.657 32.500 0.034 0.000 1.077 550 K HN 0.707 nan 8.250 nan 0.000 0.474 551 I N 1.774 122.372 120.570 0.048 0.000 2.441 551 I HA 0.216 4.383 4.170 -0.006 0.000 0.295 551 I C 0.023 176.187 176.117 0.079 0.000 0.994 551 I CA -0.547 60.790 61.300 0.061 0.000 1.144 551 I CB 2.077 40.106 38.000 0.049 0.000 1.314 551 I HN 0.311 nan 8.210 nan 0.000 0.445 552 T N 5.191 119.786 114.554 0.068 0.000 2.809 552 T HA 0.342 4.689 4.350 -0.006 0.000 0.284 552 T C -1.200 173.557 174.700 0.094 0.000 0.992 552 T CA -0.398 61.740 62.100 0.063 0.000 0.957 552 T CB 0.725 69.599 68.868 0.009 0.000 0.942 552 T HN 0.331 nan 8.240 nan 0.000 0.439 553 Y N 4.540 124.837 120.300 -0.005 0.000 2.341 553 Y HA 0.622 5.168 4.550 -0.006 0.000 0.338 553 Y C -0.630 175.288 175.900 0.030 0.000 0.965 553 Y CA -0.976 57.125 58.100 0.002 0.000 1.108 553 Y CB 0.983 39.467 38.460 0.041 0.000 1.180 553 Y HN 0.495 nan 8.280 nan 0.000 0.458 554 V N 2.674 122.275 119.914 -0.522 0.000 2.604 554 V HA 1.010 5.127 4.120 -0.006 0.000 0.305 554 V C -0.874 174.921 176.094 -0.499 0.000 1.043 554 V CA -0.713 61.387 62.300 -0.334 0.000 0.888 554 V CB 1.140 32.915 31.823 -0.079 0.000 0.995 554 V HN 1.096 nan 8.190 nan 0.000 0.429 555 A N 3.571 126.244 122.820 -0.245 0.000 2.353 555 A HA 0.742 5.058 4.320 -0.006 0.000 0.299 555 A C -0.608 176.963 177.584 -0.021 0.000 1.089 555 A CA -0.646 51.319 52.037 -0.119 0.000 0.736 555 A CB 1.022 20.032 19.000 0.017 0.000 1.195 555 A HN 0.866 nan 8.150 nan 0.000 0.447 556 N N 2.085 120.798 118.700 0.022 0.000 2.626 556 N HA 0.425 5.162 4.740 -0.006 0.000 0.249 556 N C -1.425 174.105 175.510 0.033 0.000 1.021 556 N CA -0.106 52.959 53.050 0.025 0.000 0.886 556 N CB 2.040 40.547 38.487 0.033 0.000 1.149 556 N HN 0.343 nan 8.380 nan 0.000 0.517 557 V N 2.655 122.587 119.914 0.029 0.000 2.540 557 V HA 0.364 4.481 4.120 -0.006 0.000 0.302 557 V C 0.055 176.159 176.094 0.016 0.000 1.035 557 V CA -0.943 61.378 62.300 0.036 0.000 0.873 557 V CB 2.097 33.962 31.823 0.071 0.000 0.992 557 V HN 0.607 nan 8.190 nan 0.000 0.428 558 N N 6.378 125.087 118.700 0.015 0.000 2.524 558 N HA 0.396 5.133 4.740 -0.006 0.000 0.261 558 N C -2.897 172.619 175.510 0.010 0.000 0.998 558 N CA -1.438 51.617 53.050 0.008 0.000 0.915 558 N CB 3.028 41.523 38.487 0.013 0.000 1.187 558 N HN 0.329 nan 8.380 nan 0.000 0.507 559 P HA 0.178 nan 4.420 nan 0.000 0.273 559 P C 0.126 177.439 177.300 0.021 0.000 1.250 559 P CA -0.060 63.041 63.100 0.002 0.000 0.793 559 P CB 0.677 32.367 31.700 -0.017 0.000 1.011 560 G N -1.139 107.682 108.800 0.036 0.000 2.343 560 G HA2 0.531 4.488 3.960 -0.006 0.000 0.319 560 G HA3 0.531 4.488 3.960 -0.006 0.000 0.319 560 G C 0.361 175.303 174.900 0.071 0.000 1.126 560 G CA 0.074 45.206 45.100 0.054 0.000 0.889 560 G HN 0.825 nan 8.290 nan 0.000 0.457 561 G N 1.397 110.252 108.800 0.091 0.000 2.520 561 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.248 561 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.248 561 G C -0.465 174.555 174.900 0.200 0.000 1.161 561 G CA 0.271 45.460 45.100 0.147 0.000 0.946 561 G HN 1.342 nan 8.290 nan 0.000 0.565 562 W N 1.175 122.481 121.300 0.010 0.000 2.998 562 W HA 0.757 5.413 4.660 -0.007 0.000 0.335 562 W C -0.091 176.433 176.519 0.007 0.000 1.110 562 W CA 0.373 57.723 57.345 0.008 0.000 1.230 562 W CB 1.833 31.298 29.460 0.007 0.000 1.405 562 W HN 1.499 nan 8.180 nan 0.000 0.493 563 A N 5.254 127.626 122.820 -0.746 0.000 2.612 563 A HA 0.754 5.070 4.320 -0.006 0.000 0.293 563 A C -2.980 173.831 177.584 -1.288 0.000 1.075 563 A CA -1.416 50.167 52.037 -0.758 0.000 0.680 563 A CB 1.226 20.048 19.000 -0.296 0.000 1.279 563 A HN 0.318 nan 8.150 nan 0.000 0.411 564 P HA 0.331 nan 4.420 nan 0.000 0.268 564 P C 0.976 178.056 177.300 -0.366 0.000 1.204 564 P CA 0.603 63.363 63.100 -0.567 0.000 0.768 564 P CB 1.067 32.654 31.700 -0.188 0.000 0.842 565 A N 3.623 126.269 122.820 -0.290 0.000 1.873 565 A HA -0.246 4.070 4.320 -0.006 0.000 0.218 565 A C 2.296 179.809 177.584 -0.118 0.000 1.193 565 A CA 2.578 54.505 52.037 -0.183 0.000 0.629 565 A CB -1.797 17.129 19.000 -0.124 0.000 0.826 565 A HN 0.620 nan 8.150 nan 0.000 0.447 566 S N -0.280 115.368 115.700 -0.087 0.000 2.372 566 S HA -0.198 4.269 4.470 -0.006 0.000 0.227 566 S C 1.769 176.338 174.600 -0.052 0.000 1.044 566 S CA 1.932 60.100 58.200 -0.053 0.000 1.050 566 S CB -1.205 61.977 63.200 -0.031 0.000 0.901 566 S HN 0.358 nan 8.310 nan 0.000 0.447 567 V N 2.165 122.036 119.914 -0.071 0.000 2.307 567 V HA -0.061 4.056 4.120 -0.006 0.000 0.245 567 V C 2.635 178.693 176.094 -0.060 0.000 1.045 567 V CA 1.753 64.018 62.300 -0.059 0.000 1.024 567 V CB -0.932 30.851 31.823 -0.066 0.000 0.651 567 V HN 0.447 nan 8.190 nan 0.000 0.449 568 L N -0.544 120.623 121.223 -0.093 0.000 2.083 568 L HA -0.180 4.156 4.340 -0.006 0.000 0.209 568 L C 2.781 179.632 176.870 -0.031 0.000 1.083 568 L CA 1.658 56.453 54.840 -0.074 0.000 0.752 568 L CB -0.487 41.504 42.059 -0.114 0.000 0.899 568 L HN 0.238 nan 8.230 nan 0.000 0.433 569 R N -0.524 119.954 120.500 -0.037 0.000 2.090 569 R HA -0.039 4.298 4.340 -0.006 0.000 0.228 569 R C 2.438 178.743 176.300 0.008 0.000 1.110 569 R CA 1.073 57.165 56.100 -0.013 0.000 0.973 569 R CB -0.337 29.946 30.300 -0.028 0.000 0.869 569 R HN 0.321 nan 8.270 nan 0.000 0.440 570 A N 0.537 123.356 122.820 -0.001 0.000 1.898 570 A HA -0.094 4.222 4.320 -0.006 0.000 0.216 570 A C 2.264 179.862 177.584 0.024 0.000 1.181 570 A CA 1.235 53.278 52.037 0.009 0.000 0.620 570 A CB -0.427 18.572 19.000 -0.001 0.000 0.819 570 A HN 0.100 nan 8.150 nan 0.000 0.442 571 V N -0.072 119.852 119.914 0.018 0.000 2.307 571 V HA -0.228 3.889 4.120 -0.006 0.000 0.245 571 V C 3.061 179.197 176.094 0.070 0.000 1.045 571 V CA 1.871 64.186 62.300 0.024 0.000 1.024 571 V CB -1.319 30.504 31.823 -0.001 0.000 0.651 571 V HN 0.603 nan 8.190 nan 0.000 0.449 572 A N -0.469 122.421 122.820 0.117 0.000 1.883 572 A HA -0.275 4.041 4.320 -0.006 0.000 0.217 572 A C 2.326 180.079 177.584 0.281 0.000 1.186 572 A CA 2.135 54.339 52.037 0.279 0.000 0.624 572 A CB -0.534 18.603 19.000 0.227 0.000 0.822 572 A HN 0.490 nan 8.150 nan 0.000 0.444 573 K N -1.062 119.424 120.400 0.143 0.000 2.152 573 K HA -0.170 4.147 4.320 -0.006 0.000 0.206 573 K C 2.357 179.020 176.600 0.105 0.000 1.048 573 K CA 1.532 57.883 56.287 0.107 0.000 0.933 573 K CB -0.111 32.421 32.500 0.054 0.000 0.721 573 K HN 0.526 nan 8.250 nan 0.000 0.447 574 R N 0.521 121.076 120.500 0.092 0.000 2.052 574 R HA -0.066 4.270 4.340 -0.006 0.000 0.224 574 R C 1.818 178.165 176.300 0.078 0.000 1.149 574 R CA 0.991 57.130 56.100 0.066 0.000 0.962 574 R CB 0.145 30.468 30.300 0.039 0.000 0.856 574 R HN 0.010 nan 8.270 nan 0.000 0.433 575 E N -0.054 120.186 120.200 0.066 0.000 2.107 575 E HA -0.161 4.186 4.350 -0.006 0.000 0.191 575 E C 1.916 178.528 176.600 0.021 0.000 0.982 575 E CA 1.158 57.556 56.400 -0.004 0.000 0.809 575 E CB -0.306 29.320 29.700 -0.124 0.000 0.756 575 E HN 0.423 nan 8.360 nan 0.000 0.459 576 Y N 0.506 120.889 120.300 0.139 0.000 2.114 576 Y HA -0.130 4.417 4.550 -0.005 0.000 0.284 576 Y C -0.427 175.553 175.900 0.134 0.000 1.143 576 Y CA 1.664 59.889 58.100 0.209 0.000 1.135 576 Y CB -1.606 36.975 38.460 0.202 0.000 0.980 576 Y HN 0.172 nan 8.280 nan 0.000 0.499 577 P HA -0.178 nan 4.420 nan 0.000 0.217 577 P C 1.227 178.545 177.300 0.029 0.000 1.150 577 P CA 1.879 65.017 63.100 0.063 0.000 0.832 577 P CB -0.034 31.689 31.700 0.039 0.000 0.787 578 K N -0.650 119.793 120.400 0.072 0.000 2.009 578 K HA -0.201 4.115 4.320 -0.006 0.000 0.210 578 K C 2.038 178.703 176.600 0.108 0.000 1.049 578 K CA 1.503 57.834 56.287 0.073 0.000 0.929 578 K CB -0.793 31.753 32.500 0.076 0.000 0.714 578 K HN -0.025 nan 8.250 nan 0.000 0.440 579 F N 1.688 121.652 119.950 0.024 0.000 2.065 579 F HA -0.217 4.307 4.527 -0.005 0.000 0.298 579 F C 1.609 177.459 175.800 0.084 0.000 1.112 579 F CA 1.607 59.643 58.000 0.060 0.000 1.212 579 F CB -0.670 38.321 39.000 -0.017 0.000 0.975 579 F HN 0.006 nan 8.300 nan 0.000 0.476 580 L N 0.357 121.112 121.223 -0.780 0.000 2.046 580 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 580 L C 2.764 179.467 176.870 -0.278 0.000 1.077 580 L CA 1.854 56.195 54.840 -0.832 0.000 0.747 580 L CB -0.806 40.950 42.059 -0.505 0.000 0.896 580 L HN 0.204 nan 8.230 nan 0.000 0.432 581 K N 0.328 120.655 120.400 -0.122 0.000 2.026 581 K HA -0.245 4.072 4.320 -0.006 0.000 0.208 581 K C 2.369 178.962 176.600 -0.012 0.000 1.048 581 K CA 1.566 57.843 56.287 -0.016 0.000 0.929 581 K CB -0.042 32.454 32.500 -0.007 0.000 0.713 581 K HN 0.117 nan 8.250 nan 0.000 0.439 582 R N -0.343 120.169 120.500 0.021 0.000 2.066 582 R HA -0.156 4.180 4.340 -0.006 0.000 0.232 582 R C 2.292 178.651 176.300 0.099 0.000 1.131 582 R CA 1.617 57.769 56.100 0.087 0.000 0.955 582 R CB -0.419 29.980 30.300 0.164 0.000 0.851 582 R HN 0.236 nan 8.270 nan 0.000 0.432 583 F N 1.616 121.512 119.950 -0.090 0.000 2.102 583 F HA -0.182 4.341 4.527 -0.006 0.000 0.298 583 F C 2.291 177.975 175.800 -0.194 0.000 1.105 583 F CA 2.191 60.072 58.000 -0.199 0.000 1.239 583 F CB -0.703 38.015 39.000 -0.469 0.000 0.991 583 F HN 0.137 nan 8.300 nan 0.000 0.474 584 T N -2.577 111.755 114.554 -0.371 0.000 2.821 584 T HA -0.138 4.209 4.350 -0.006 0.000 0.267 584 T C 2.151 176.632 174.700 -0.365 0.000 1.046 584 T CA 1.433 63.261 62.100 -0.452 0.000 1.139 584 T CB -0.910 67.742 68.868 -0.359 0.000 0.871 584 T HN 0.255 nan 8.240 nan 0.000 0.454 585 S N 0.861 116.434 115.700 -0.212 0.000 2.368 585 S HA -0.041 4.426 4.470 -0.006 0.000 0.225 585 S C 1.601 176.096 174.600 -0.176 0.000 1.030 585 S CA 1.110 59.219 58.200 -0.152 0.000 0.999 585 S CB -0.661 62.504 63.200 -0.058 0.000 0.844 585 S HN 0.684 nan 8.310 nan 0.000 0.459 586 Y N 2.691 122.813 120.300 -0.298 0.000 2.128 586 Y HA -0.186 4.361 4.550 -0.005 0.000 0.284 586 Y C 2.130 177.728 175.900 -0.503 0.000 1.154 586 Y CA 1.231 59.145 58.100 -0.310 0.000 1.149 586 Y CB -0.644 37.691 38.460 -0.209 0.000 0.976 586 Y HN 0.027 nan 8.280 nan 0.000 0.505 587 V N 0.949 120.388 119.914 -0.790 0.000 2.343 587 V HA -0.356 3.761 4.120 -0.006 0.000 0.247 587 V C 2.308 178.009 176.094 -0.655 0.000 1.051 587 V CA 2.330 64.066 62.300 -0.939 0.000 1.036 587 V CB -0.855 30.494 31.823 -0.790 0.000 0.654 587 V HN 0.478 nan 8.190 nan 0.000 0.451 588 Q N -0.392 119.129 119.800 -0.465 0.000 2.061 588 Q HA -0.239 4.098 4.340 -0.006 0.000 0.204 588 Q C 2.381 178.197 176.000 -0.308 0.000 0.984 588 Q CA 1.863 57.470 55.803 -0.328 0.000 0.846 588 Q CB -0.197 28.393 28.738 -0.246 0.000 0.902 588 Q HN 0.689 nan 8.270 nan 0.000 0.421 589 E N 0.488 120.494 120.200 -0.322 0.000 2.077 589 E HA -0.194 4.153 4.350 -0.006 0.000 0.193 589 E C 1.869 178.282 176.600 -0.312 0.000 0.989 589 E CA 0.915 57.158 56.400 -0.262 0.000 0.800 589 E CB 0.042 29.616 29.700 -0.211 0.000 0.746 589 E HN 0.027 nan 8.360 nan 0.000 0.452 590 K N 0.062 120.153 120.400 -0.515 0.000 2.296 590 K HA -0.053 4.264 4.320 -0.006 0.000 0.200 590 K C 1.904 178.310 176.600 -0.322 0.000 1.048 590 K CA 1.313 57.298 56.287 -0.504 0.000 0.966 590 K CB 0.140 32.064 32.500 -0.960 0.000 0.754 590 K HN 0.168 nan 8.250 nan 0.000 0.466 591 T N -3.011 111.348 114.554 -0.324 0.000 3.014 591 T HA 0.349 4.696 4.350 -0.006 0.000 0.250 591 T C 0.742 175.345 174.700 -0.163 0.000 1.060 591 T CA -0.072 61.904 62.100 -0.206 0.000 1.040 591 T CB 0.055 68.793 68.868 -0.216 0.000 0.971 591 T HN 0.050 nan 8.240 nan 0.000 0.497 592 A N 1.025 123.745 122.820 -0.168 0.000 2.548 592 A HA 0.500 4.816 4.320 -0.006 0.000 0.247 592 A C 1.767 179.293 177.584 -0.097 0.000 1.067 592 A CA 0.410 52.371 52.037 -0.127 0.000 0.757 592 A CB -1.175 17.753 19.000 -0.120 0.000 0.996 592 A HN 1.505 nan 8.150 nan 0.000 0.504 593 G N 1.892 110.644 108.800 -0.081 0.000 2.199 593 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.254 593 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.254 593 G C 0.344 175.209 174.900 -0.058 0.000 0.982 593 G CA 0.780 45.843 45.100 -0.061 0.000 0.632 593 G HN 0.842 nan 8.290 nan 0.000 0.529 594 K N 1.029 121.385 120.400 -0.072 0.000 2.098 594 K HA 0.491 4.807 4.320 -0.006 0.000 0.261 594 K C -2.325 174.230 176.600 -0.075 0.000 0.987 594 K CA -1.863 54.384 56.287 -0.067 0.000 0.916 594 K CB 0.942 33.399 32.500 -0.072 0.000 1.039 594 K HN -0.019 nan 8.250 nan 0.000 0.455 595 P HA -0.003 nan 4.420 nan 0.000 0.266 595 P C -0.546 176.684 177.300 -0.116 0.000 1.195 595 P CA 0.235 63.298 63.100 -0.060 0.000 0.768 595 P CB 0.310 31.991 31.700 -0.032 0.000 0.838 596 I N 2.850 123.322 120.570 -0.163 0.000 2.396 596 I HA 0.049 4.215 4.170 -0.006 0.000 0.289 596 I C 0.610 176.498 176.117 -0.380 0.000 1.056 596 I CA -0.453 60.627 61.300 -0.365 0.000 1.365 596 I CB 0.360 37.986 38.000 -0.624 0.000 1.407 596 I HN 0.199 nan 8.210 nan 0.000 0.509 597 L N 8.811 129.816 121.223 -0.362 0.000 2.302 597 L HA 0.388 4.724 4.340 -0.006 0.000 0.285 597 L C -0.431 176.272 176.870 -0.278 0.000 1.090 597 L CA 0.271 54.939 54.840 -0.287 0.000 0.866 597 L CB -0.512 41.329 42.059 -0.362 0.000 1.244 597 L HN 0.236 nan 8.230 nan 0.000 0.435 598 F N 0.000 119.968 119.950 0.029 0.000 2.286 598 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 598 F CA 0.000 58.072 58.000 0.119 0.000 1.383 598 F CB 0.000 39.066 39.000 0.110 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574