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 2v9p_1_J DATA FIRST_RESID 301 DATA SEQUENCE TLNESXXXXK FDFGTMVQWA YDHKYAEESK IAYEYALAAG SDSNARAFLA DATA SEQUENCE TNSQAKHVKD CATMVRHYLR AETQALSMPA YIKARCKLAT GEGSWKSILT DATA SEQUENCE FFNYQNIELI TFINALKLWL KGIPKKNCLA FIGPPNTGKS MLCNSLIHFL DATA SEQUENCE GGSVLSFANH KSHFWLASLA DTRAALVDDA THACWRYFDT YLRNALDGYP DATA SEQUENCE VSIDRKHKAA VQIKAPPLLV TSNIDVQAED RYLYLHSRVQ TFRFEQPCTX DATA SEQUENCE ESGEQPFNIT DADWKSFFVR LWGRLDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.720 174.700 0.034 0.000 1.109 301 T CA 0.000 62.132 62.100 0.053 0.000 1.349 301 T CB 0.000 68.937 68.868 0.115 0.000 0.612 302 L N 6.260 127.489 121.223 0.010 0.000 2.454 302 L HA 0.383 4.723 4.340 0.000 0.000 0.284 302 L C 1.037 177.909 176.870 0.004 0.000 1.139 302 L CA -0.366 54.477 54.840 0.004 0.000 0.911 302 L CB 0.132 42.187 42.059 -0.007 0.000 1.262 302 L HN 0.683 nan 8.230 nan 0.000 0.453 303 N N 4.157 122.866 118.700 0.016 0.000 3.228 303 N HA 0.240 4.980 4.740 0.000 0.000 0.289 303 N C -0.461 175.049 175.510 -0.001 0.000 1.419 303 N CA -0.326 52.738 53.050 0.024 0.000 1.088 303 N CB 1.441 39.961 38.487 0.055 0.000 1.357 303 N HN 0.637 nan 8.380 nan 0.000 0.504 304 E N 0.165 120.358 120.200 -0.012 0.000 2.442 304 E HA 0.396 4.746 4.350 0.000 0.000 0.278 304 E C -1.473 175.112 176.600 -0.026 0.000 1.082 304 E CA -0.481 55.903 56.400 -0.025 0.000 0.861 304 E CB 2.001 31.690 29.700 -0.018 0.000 1.462 304 E HN 0.208 nan 8.360 nan 0.000 0.458 311 F N 2.085 122.053 119.950 0.031 0.000 2.572 311 F HA 0.298 4.825 4.527 0.000 0.000 0.370 311 F C -0.187 175.645 175.800 0.053 0.000 1.103 311 F CA 0.437 58.461 58.000 0.039 0.000 1.286 311 F CB 0.683 39.685 39.000 0.004 0.000 1.105 311 F HN 0.719 nan 8.300 nan 0.000 0.583 312 D N 5.322 125.314 120.400 -0.679 0.000 2.344 312 D HA 0.133 4.773 4.640 0.000 0.000 0.239 312 D C 0.485 176.180 176.300 -1.010 0.000 1.064 312 D CA -0.474 53.160 54.000 -0.611 0.000 0.829 312 D CB 0.624 41.265 40.800 -0.264 0.000 1.129 312 D HN 0.415 nan 8.370 nan 0.000 0.506 313 F N 3.732 123.230 119.950 -0.754 0.000 2.075 313 F HA 0.060 4.587 4.527 0.000 0.000 0.297 313 F C 2.111 177.801 175.800 -0.182 0.000 1.113 313 F CA 2.164 59.937 58.000 -0.379 0.000 1.218 313 F CB -0.546 38.488 39.000 0.056 0.000 0.984 313 F HN 0.527 nan 8.300 nan 0.000 0.472 314 G N -0.617 108.123 108.800 -0.100 0.000 2.547 314 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 314 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 314 G C 1.622 176.421 174.900 -0.169 0.000 1.140 314 G CA 1.751 46.782 45.100 -0.114 0.000 0.760 314 G HN 0.430 nan 8.290 nan 0.000 0.583 315 T N 0.671 115.123 114.554 -0.170 0.000 2.746 315 T HA -0.133 4.217 4.350 0.000 0.000 0.267 315 T C 2.259 176.944 174.700 -0.025 0.000 1.039 315 T CA 1.487 63.540 62.100 -0.078 0.000 1.142 315 T CB -0.191 68.631 68.868 -0.077 0.000 0.866 315 T HN 0.378 nan 8.240 nan 0.000 0.444 316 M N 1.284 120.772 119.600 -0.187 0.000 2.117 316 M HA -0.098 4.382 4.480 0.000 0.000 0.262 316 M C 2.042 178.272 176.300 -0.115 0.000 1.065 316 M CA 1.502 56.638 55.300 -0.273 0.000 1.114 316 M CB -0.306 31.994 32.600 -0.500 0.000 1.361 316 M HN 0.081 nan 8.290 nan 0.000 0.408 317 V N 0.642 120.386 119.914 -0.284 0.000 2.295 317 V HA -0.272 3.848 4.120 0.000 0.000 0.246 317 V C 2.413 178.557 176.094 0.082 0.000 1.049 317 V CA 2.185 64.400 62.300 -0.142 0.000 1.024 317 V CB -1.289 30.396 31.823 -0.231 0.000 0.648 317 V HN 0.559 nan 8.190 nan 0.000 0.447 318 Q N -0.273 119.563 119.800 0.060 0.000 2.062 318 Q HA -0.288 4.052 4.340 0.000 0.000 0.209 318 Q C 1.872 178.010 176.000 0.229 0.000 0.996 318 Q CA 2.801 58.670 55.803 0.110 0.000 0.859 318 Q CB -0.681 28.100 28.738 0.072 0.000 0.920 318 Q HN 0.721 nan 8.270 nan 0.000 0.415 319 W N 0.313 121.662 121.300 0.081 0.000 2.311 319 W HA -0.276 4.384 4.660 0.000 0.000 0.326 319 W C 2.204 178.820 176.519 0.162 0.000 1.239 319 W CA 3.057 60.497 57.345 0.159 0.000 1.258 319 W CB -1.019 28.559 29.460 0.197 0.000 1.165 319 W HN 0.222 nan 8.180 nan 0.000 0.466 320 A N -0.433 122.483 122.820 0.160 0.000 1.892 320 A HA -0.322 3.998 4.320 0.000 0.000 0.218 320 A C 1.971 179.471 177.584 -0.140 0.000 1.188 320 A CA 2.044 54.005 52.037 -0.127 0.000 0.631 320 A CB -1.862 17.240 19.000 0.170 0.000 0.822 320 A HN 0.694 nan 8.150 nan 0.000 0.447 321 Y N 1.191 121.450 120.300 -0.068 0.000 2.097 321 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 321 Y C 2.010 177.814 175.900 -0.161 0.000 1.152 321 Y CA 2.271 60.330 58.100 -0.068 0.000 1.136 321 Y CB -0.329 38.116 38.460 -0.025 0.000 0.975 321 Y HN 0.379 nan 8.280 nan 0.000 0.498 322 D N -0.649 119.684 120.400 -0.112 0.000 2.106 322 D HA -0.231 4.409 4.640 0.000 0.000 0.191 322 D C 1.782 177.766 176.300 -0.528 0.000 0.997 322 D CA 2.032 55.875 54.000 -0.261 0.000 0.834 322 D CB -0.690 40.045 40.800 -0.107 0.000 0.956 322 D HN 0.596 nan 8.370 nan 0.000 0.448 323 H N 0.754 119.381 119.070 -0.739 0.000 2.543 323 H HA 0.056 4.612 4.556 0.000 0.000 0.269 323 H C 0.387 175.131 175.328 -0.973 0.000 1.005 323 H CA 0.329 55.752 56.048 -1.040 0.000 1.146 323 H CB 0.361 29.032 29.762 -1.818 0.000 1.353 323 H HN 0.045 nan 8.280 nan 0.000 0.595 324 K N -0.052 120.002 120.400 -0.578 0.000 2.975 324 K HA -0.244 4.076 4.320 0.000 0.000 0.257 324 K C -0.757 175.726 176.600 -0.195 0.000 1.005 324 K CA 0.691 56.748 56.287 -0.383 0.000 0.738 324 K CB -2.564 29.743 32.500 -0.321 0.000 1.236 324 K HN 0.574 nan 8.250 nan 0.000 0.483 325 Y N -0.120 120.075 120.300 -0.175 0.000 2.486 325 Y HA 0.242 4.792 4.550 0.000 0.000 0.348 325 Y C 1.493 177.361 175.900 -0.054 0.000 1.000 325 Y CA -0.251 57.775 58.100 -0.123 0.000 1.253 325 Y CB 0.920 39.259 38.460 -0.202 0.000 1.140 325 Y HN 0.206 nan 8.280 nan 0.000 0.526 326 A N 2.167 125.070 122.820 0.139 0.000 2.382 326 A HA 0.110 4.430 4.320 0.000 0.000 0.228 326 A C 0.374 178.003 177.584 0.075 0.000 1.217 326 A CA -0.033 52.057 52.037 0.089 0.000 0.923 326 A CB 0.444 19.479 19.000 0.057 0.000 0.979 326 A HN 0.553 nan 8.150 nan 0.000 0.515 327 E N 0.635 120.883 120.200 0.079 0.000 2.133 327 E HA 0.250 4.601 4.350 0.000 0.000 0.274 327 E C 0.063 176.695 176.600 0.054 0.000 0.930 327 E CA -0.237 56.193 56.400 0.051 0.000 0.770 327 E CB 1.021 30.744 29.700 0.038 0.000 1.104 327 E HN 0.434 nan 8.360 nan 0.000 0.403 328 E N 1.645 121.876 120.200 0.052 0.000 2.086 328 E HA -0.245 4.105 4.350 0.000 0.000 0.205 328 E C 1.572 178.215 176.600 0.071 0.000 1.027 328 E CA 1.769 58.209 56.400 0.067 0.000 0.830 328 E CB 0.126 29.859 29.700 0.055 0.000 0.751 328 E HN 0.379 nan 8.360 nan 0.000 0.456 329 S N 0.278 116.006 115.700 0.047 0.000 2.377 329 S HA -0.273 4.197 4.470 0.000 0.000 0.224 329 S C 1.887 176.525 174.600 0.063 0.000 1.042 329 S CA 1.750 59.975 58.200 0.043 0.000 1.086 329 S CB -0.259 62.943 63.200 0.003 0.000 0.995 329 S HN 0.194 nan 8.310 nan 0.000 0.428 330 K N 0.565 120.976 120.400 0.018 0.000 2.044 330 K HA -0.119 4.201 4.320 0.000 0.000 0.210 330 K C 2.033 178.621 176.600 -0.019 0.000 1.049 330 K CA 1.619 57.881 56.287 -0.042 0.000 0.927 330 K CB -0.344 32.066 32.500 -0.150 0.000 0.713 330 K HN 0.344 nan 8.250 nan 0.000 0.443 331 I N 0.600 121.205 120.570 0.058 0.000 2.127 331 I HA -0.322 3.848 4.170 0.000 0.000 0.241 331 I C 2.486 178.709 176.117 0.177 0.000 1.075 331 I CA 1.424 62.843 61.300 0.198 0.000 1.334 331 I CB -0.459 37.651 38.000 0.183 0.000 1.040 331 I HN 0.319 nan 8.210 nan 0.000 0.405 332 A N -0.017 122.882 122.820 0.132 0.000 1.877 332 A HA -0.286 4.034 4.320 0.000 0.000 0.216 332 A C 2.292 179.983 177.584 0.179 0.000 1.186 332 A CA 1.715 53.839 52.037 0.145 0.000 0.620 332 A CB -1.064 18.058 19.000 0.202 0.000 0.822 332 A HN 0.519 nan 8.150 nan 0.000 0.443 333 Y N 0.403 120.736 120.300 0.056 0.000 2.133 333 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 333 Y C 2.321 178.244 175.900 0.038 0.000 1.134 333 Y CA 2.253 60.377 58.100 0.039 0.000 1.133 333 Y CB -0.377 38.088 38.460 0.008 0.000 0.987 333 Y HN 0.354 nan 8.280 nan 0.000 0.502 334 E N -0.883 119.323 120.200 0.010 0.000 2.204 334 E HA -0.212 4.138 4.350 0.000 0.000 0.194 334 E C 1.899 178.528 176.600 0.048 0.000 0.989 334 E CA 1.277 57.678 56.400 0.001 0.000 0.824 334 E CB -0.640 29.084 29.700 0.040 0.000 0.756 334 E HN 0.628 nan 8.360 nan 0.000 0.477 335 Y N -0.193 119.948 120.300 -0.265 0.000 2.243 335 Y HA 0.054 4.604 4.550 0.000 0.000 0.293 335 Y C 2.070 177.695 175.900 -0.459 0.000 1.124 335 Y CA 1.266 58.901 58.100 -0.774 0.000 1.159 335 Y CB -0.530 37.311 38.460 -1.033 0.000 1.008 335 Y HN 0.097 nan 8.280 nan 0.000 0.527 336 A N -0.147 122.573 122.820 -0.166 0.000 2.024 336 A HA -0.158 4.162 4.320 0.000 0.000 0.220 336 A C 2.213 179.676 177.584 -0.202 0.000 1.164 336 A CA 1.668 53.649 52.037 -0.093 0.000 0.643 336 A CB -1.010 18.012 19.000 0.037 0.000 0.806 336 A HN 0.534 nan 8.150 nan 0.000 0.451 337 L N -1.050 120.000 121.223 -0.288 0.000 2.044 337 L HA -0.119 4.221 4.340 0.000 0.000 0.205 337 L C 2.980 179.712 176.870 -0.231 0.000 1.075 337 L CA 0.925 55.609 54.840 -0.260 0.000 0.747 337 L CB -0.528 41.351 42.059 -0.301 0.000 0.903 337 L HN 0.394 nan 8.230 nan 0.000 0.435 338 A N 0.169 122.797 122.820 -0.320 0.000 2.186 338 A HA -0.152 4.168 4.320 0.000 0.000 0.219 338 A C 2.416 179.778 177.584 -0.370 0.000 1.159 338 A CA 1.397 53.214 52.037 -0.367 0.000 0.680 338 A CB -0.604 18.014 19.000 -0.638 0.000 0.787 338 A HN 0.423 nan 8.150 nan 0.000 0.467 339 A N -0.493 122.122 122.820 -0.341 0.000 2.070 339 A HA 0.132 4.452 4.320 0.000 0.000 0.220 339 A C 2.247 179.745 177.584 -0.143 0.000 1.159 339 A CA 1.635 53.531 52.037 -0.235 0.000 0.656 339 A CB -1.047 17.861 19.000 -0.153 0.000 0.800 339 A HN 0.683 nan 8.150 nan 0.000 0.453 340 G N -0.257 108.469 108.800 -0.124 0.000 2.408 340 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 340 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 340 G C 1.310 176.168 174.900 -0.070 0.000 1.150 340 G CA 1.469 46.522 45.100 -0.079 0.000 0.776 340 G HN 1.080 nan 8.290 nan 0.000 0.542 341 S N -1.040 114.609 115.700 -0.085 0.000 2.809 341 S HA 0.383 4.853 4.470 0.000 0.000 0.248 341 S C -0.807 173.746 174.600 -0.079 0.000 1.071 341 S CA -0.428 57.735 58.200 -0.062 0.000 1.059 341 S CB 0.763 63.940 63.200 -0.038 0.000 0.923 341 S HN 0.082 nan 8.310 nan 0.000 0.516 342 D N 1.392 121.722 120.400 -0.117 0.000 2.613 342 D HA 0.286 4.926 4.640 0.000 0.000 0.230 342 D C 0.960 177.192 176.300 -0.113 0.000 1.365 342 D CA -0.072 53.847 54.000 -0.135 0.000 0.976 342 D CB 1.898 42.545 40.800 -0.255 0.000 1.415 342 D HN 0.101 nan 8.370 nan 0.000 0.589 343 S N 3.241 118.909 115.700 -0.053 0.000 2.399 343 S HA -0.206 4.264 4.470 0.000 0.000 0.231 343 S C 1.593 176.206 174.600 0.022 0.000 1.022 343 S CA 1.116 59.307 58.200 -0.015 0.000 0.983 343 S CB -0.107 63.093 63.200 0.001 0.000 0.803 343 S HN 0.452 nan 8.310 nan 0.000 0.480 344 N N 2.233 120.945 118.700 0.020 0.000 2.216 344 N HA 0.117 4.857 4.740 0.000 0.000 0.183 344 N C 1.754 177.393 175.510 0.216 0.000 1.017 344 N CA 1.357 54.484 53.050 0.128 0.000 0.861 344 N CB -0.678 37.866 38.487 0.095 0.000 0.986 344 N HN 0.525 nan 8.380 nan 0.000 0.428 345 A N 0.276 123.022 122.820 -0.122 0.000 1.929 345 A HA -0.036 4.284 4.320 0.000 0.000 0.216 345 A C 2.242 179.819 177.584 -0.012 0.000 1.176 345 A CA 0.983 52.807 52.037 -0.354 0.000 0.628 345 A CB -0.498 17.937 19.000 -0.941 0.000 0.816 345 A HN 0.298 nan 8.150 nan 0.000 0.444 346 R N -0.443 120.043 120.500 -0.025 0.000 2.073 346 R HA -0.115 4.225 4.340 0.000 0.000 0.234 346 R C 2.355 178.696 176.300 0.068 0.000 1.134 346 R CA 1.392 57.500 56.100 0.013 0.000 0.952 346 R CB -0.356 29.939 30.300 -0.008 0.000 0.850 346 R HN 0.471 nan 8.270 nan 0.000 0.433 347 A N 0.270 123.168 122.820 0.130 0.000 1.902 347 A HA -0.203 4.117 4.320 0.000 0.000 0.217 347 A C 1.968 179.611 177.584 0.098 0.000 1.181 347 A CA 1.303 53.432 52.037 0.154 0.000 0.623 347 A CB -0.797 18.355 19.000 0.254 0.000 0.818 347 A HN 0.538 nan 8.150 nan 0.000 0.443 348 F N 0.754 120.703 119.950 -0.002 0.000 2.154 348 F HA -0.172 4.355 4.527 0.000 0.000 0.301 348 F C 1.620 177.300 175.800 -0.199 0.000 1.087 348 F CA 1.838 59.643 58.000 -0.324 0.000 1.274 348 F CB -0.213 38.740 39.000 -0.077 0.000 1.009 348 F HN 0.138 nan 8.300 nan 0.000 0.485 349 L N -0.275 120.859 121.223 -0.148 0.000 2.552 349 L HA 0.023 4.363 4.340 0.000 0.000 0.227 349 L C 2.431 179.185 176.870 -0.194 0.000 1.146 349 L CA 0.616 55.327 54.840 -0.216 0.000 0.858 349 L CB -0.823 41.218 42.059 -0.031 0.000 0.969 349 L HN 0.282 nan 8.230 nan 0.000 0.451 350 A N -0.615 122.112 122.820 -0.155 0.000 2.044 350 A HA 0.065 4.385 4.320 0.000 0.000 0.213 350 A C 1.276 178.784 177.584 -0.126 0.000 1.169 350 A CA 0.412 52.386 52.037 -0.105 0.000 0.724 350 A CB -0.385 18.589 19.000 -0.044 0.000 0.840 350 A HN 0.351 nan 8.150 nan 0.000 0.463 351 T N -0.258 114.178 114.554 -0.198 0.000 2.898 351 T HA 0.149 4.499 4.350 0.000 0.000 0.301 351 T C 0.487 175.084 174.700 -0.171 0.000 1.049 351 T CA -0.333 61.666 62.100 -0.168 0.000 1.095 351 T CB 0.562 69.300 68.868 -0.216 0.000 0.976 351 T HN 0.267 nan 8.240 nan 0.000 0.539 352 N N 0.711 119.353 118.700 -0.096 0.000 2.398 352 N HA -0.002 4.738 4.740 0.000 0.000 0.188 352 N C 1.056 176.513 175.510 -0.089 0.000 1.122 352 N CA 0.273 53.270 53.050 -0.089 0.000 0.866 352 N CB 0.217 38.670 38.487 -0.056 0.000 0.970 352 N HN 0.761 nan 8.380 nan 0.000 0.462 353 S N -0.407 115.249 115.700 -0.074 0.000 2.593 353 S HA 0.098 4.568 4.470 0.000 0.000 0.236 353 S C 1.400 175.961 174.600 -0.066 0.000 0.991 353 S CA -0.490 57.652 58.200 -0.097 0.000 0.963 353 S CB 0.253 63.372 63.200 -0.134 0.000 0.865 353 S HN 0.174 nan 8.310 nan 0.000 0.488 354 Q N 2.390 122.127 119.800 -0.105 0.000 2.142 354 Q HA -0.271 4.070 4.340 0.000 0.000 0.213 354 Q C 2.322 178.367 176.000 0.075 0.000 1.004 354 Q CA 1.888 57.573 55.803 -0.196 0.000 0.883 354 Q CB -1.009 27.290 28.738 -0.732 0.000 0.939 354 Q HN 0.702 nan 8.270 nan 0.000 0.413 355 A N 1.729 124.545 122.820 -0.005 0.000 1.927 355 A HA -0.290 4.030 4.320 0.000 0.000 0.220 355 A C 2.136 179.737 177.584 0.028 0.000 1.185 355 A CA 1.996 54.051 52.037 0.029 0.000 0.639 355 A CB -0.677 18.314 19.000 -0.015 0.000 0.820 355 A HN 0.372 nan 8.150 nan 0.000 0.451 356 K N -1.323 119.036 120.400 -0.067 0.000 2.001 356 K HA -0.216 4.104 4.320 0.000 0.000 0.208 356 K C 2.007 178.570 176.600 -0.061 0.000 1.048 356 K CA 1.526 57.733 56.287 -0.134 0.000 0.932 356 K CB -0.431 31.892 32.500 -0.294 0.000 0.715 356 K HN 0.674 nan 8.250 nan 0.000 0.437 357 H N 0.409 119.562 119.070 0.139 0.000 2.319 357 H HA -0.131 4.425 4.556 0.000 0.000 0.297 357 H C 2.363 177.915 175.328 0.374 0.000 1.097 357 H CA 1.716 57.960 56.048 0.326 0.000 1.285 357 H CB -0.548 29.460 29.762 0.410 0.000 1.368 357 H HN 0.048 nan 8.280 nan 0.000 0.495 358 V N 1.326 121.487 119.914 0.410 0.000 2.282 358 V HA -0.281 3.839 4.120 0.000 0.000 0.249 358 V C 2.666 178.881 176.094 0.202 0.000 1.057 358 V CA 2.140 64.600 62.300 0.266 0.000 1.032 358 V CB -0.504 31.462 31.823 0.238 0.000 0.645 358 V HN 0.348 nan 8.190 nan 0.000 0.447 359 K N -0.162 120.331 120.400 0.156 0.000 2.002 359 K HA -0.235 4.085 4.320 0.000 0.000 0.209 359 K C 1.905 178.578 176.600 0.122 0.000 1.048 359 K CA 2.070 58.414 56.287 0.095 0.000 0.930 359 K CB -0.269 32.255 32.500 0.039 0.000 0.714 359 K HN 0.414 nan 8.250 nan 0.000 0.438 360 D N 0.350 120.848 120.400 0.164 0.000 2.178 360 D HA -0.147 4.493 4.640 0.000 0.000 0.202 360 D C 1.936 178.514 176.300 0.464 0.000 0.974 360 D CA 0.682 54.807 54.000 0.209 0.000 0.841 360 D CB -0.495 40.305 40.800 0.001 0.000 0.953 360 D HN 0.279 nan 8.370 nan 0.000 0.478 361 C N 0.824 120.445 119.300 0.534 0.000 2.436 361 C HA -0.065 4.395 4.460 0.000 0.000 0.277 361 C C 2.874 177.968 174.990 0.174 0.000 1.241 361 C CA 1.424 60.628 59.018 0.311 0.000 1.721 361 C CB -1.041 26.802 27.740 0.171 0.000 2.043 361 C HN 0.356 nan 8.230 nan 0.000 0.472 362 A N -0.270 122.634 122.820 0.140 0.000 1.908 362 A HA -0.161 4.159 4.320 0.000 0.000 0.218 362 A C 2.248 179.837 177.584 0.007 0.000 1.181 362 A CA 2.690 54.772 52.037 0.075 0.000 0.627 362 A CB -1.286 17.750 19.000 0.061 0.000 0.818 362 A HN 0.670 nan 8.150 nan 0.000 0.445 363 T N -0.528 114.022 114.554 -0.007 0.000 2.708 363 T HA -0.192 4.158 4.350 0.000 0.000 0.266 363 T C 1.921 176.448 174.700 -0.288 0.000 1.037 363 T CA 1.901 63.897 62.100 -0.174 0.000 1.146 363 T CB -0.292 68.524 68.868 -0.087 0.000 0.865 363 T HN 0.317 nan 8.240 nan 0.000 0.435 364 M N 1.023 120.616 119.600 -0.012 0.000 2.086 364 M HA -0.026 4.454 4.480 0.000 0.000 0.261 364 M C 2.285 178.510 176.300 -0.126 0.000 1.067 364 M CA 1.075 56.362 55.300 -0.023 0.000 1.116 364 M CB -0.923 31.759 32.600 0.136 0.000 1.348 364 M HN 0.076 nan 8.290 nan 0.000 0.407 365 V N 1.087 121.035 119.914 0.056 0.000 2.255 365 V HA -0.334 3.786 4.120 0.000 0.000 0.247 365 V C 2.413 178.590 176.094 0.138 0.000 1.051 365 V CA 2.466 64.879 62.300 0.188 0.000 1.018 365 V CB -1.028 30.894 31.823 0.164 0.000 0.641 365 V HN 0.564 nan 8.190 nan 0.000 0.445 366 R N -0.930 119.579 120.500 0.015 0.000 2.148 366 R HA -0.175 4.165 4.340 0.000 0.000 0.227 366 R C 2.150 178.459 176.300 0.015 0.000 1.103 366 R CA 1.628 57.729 56.100 0.002 0.000 0.983 366 R CB -0.843 29.433 30.300 -0.040 0.000 0.874 366 R HN 0.502 nan 8.270 nan 0.000 0.451 367 H N 0.926 119.975 119.070 -0.036 0.000 2.265 367 H HA -0.180 4.376 4.556 0.000 0.000 0.295 367 H C 1.943 177.279 175.328 0.013 0.000 1.084 367 H CA 2.097 58.095 56.048 -0.084 0.000 1.261 367 H CB -0.854 28.752 29.762 -0.259 0.000 1.360 367 H HN 0.353 nan 8.280 nan 0.000 0.487 368 Y N 0.452 120.880 120.300 0.213 0.000 2.145 368 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 368 Y C 2.999 178.997 175.900 0.163 0.000 1.145 368 Y CA 0.308 58.494 58.100 0.144 0.000 1.148 368 Y CB -0.290 38.239 38.460 0.116 0.000 0.981 368 Y HN 0.022 nan 8.280 nan 0.000 0.507 369 L N -0.188 121.242 121.223 0.344 0.000 2.012 369 L HA -0.273 4.067 4.340 0.000 0.000 0.210 369 L C 2.678 179.640 176.870 0.154 0.000 1.073 369 L CA 1.488 56.462 54.840 0.223 0.000 0.748 369 L CB -0.582 41.562 42.059 0.143 0.000 0.891 369 L HN 0.210 nan 8.230 nan 0.000 0.431 370 R N 0.351 120.929 120.500 0.130 0.000 2.080 370 R HA -0.221 4.119 4.340 0.000 0.000 0.236 370 R C 2.325 178.683 176.300 0.096 0.000 1.137 370 R CA 1.803 57.959 56.100 0.093 0.000 0.943 370 R CB -0.340 30.011 30.300 0.085 0.000 0.846 370 R HN 0.347 nan 8.270 nan 0.000 0.431 371 A N 1.462 124.358 122.820 0.128 0.000 1.940 371 A HA -0.235 4.085 4.320 0.000 0.000 0.219 371 A C 1.974 179.616 177.584 0.097 0.000 1.176 371 A CA 1.872 53.974 52.037 0.108 0.000 0.631 371 A CB -0.588 18.492 19.000 0.133 0.000 0.814 371 A HN 0.768 nan 8.150 nan 0.000 0.446 372 E N -1.294 118.981 120.200 0.126 0.000 2.112 372 E HA -0.103 4.247 4.350 0.000 0.000 0.190 372 E C 1.744 178.407 176.600 0.105 0.000 0.979 372 E CA 1.401 57.867 56.400 0.110 0.000 0.814 372 E CB -0.774 29.006 29.700 0.134 0.000 0.762 372 E HN 0.367 nan 8.360 nan 0.000 0.460 373 T N 1.249 115.869 114.554 0.110 0.000 2.708 373 T HA -0.147 4.203 4.350 0.000 0.000 0.266 373 T C 1.862 176.567 174.700 0.008 0.000 1.037 373 T CA 1.533 63.695 62.100 0.103 0.000 1.146 373 T CB -0.168 68.748 68.868 0.079 0.000 0.865 373 T HN 0.180 nan 8.240 nan 0.000 0.435 374 Q N 0.675 120.475 119.800 -0.000 0.000 2.170 374 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 374 Q C 2.628 178.620 176.000 -0.014 0.000 0.976 374 Q CA 1.326 57.111 55.803 -0.030 0.000 0.858 374 Q CB -0.568 28.164 28.738 -0.011 0.000 0.907 374 Q HN 0.587 nan 8.270 nan 0.000 0.433 375 A N 0.665 123.497 122.820 0.019 0.000 1.969 375 A HA -0.033 4.287 4.320 0.000 0.000 0.218 375 A C 1.111 178.712 177.584 0.028 0.000 1.169 375 A CA 0.367 52.419 52.037 0.024 0.000 0.635 375 A CB -0.167 18.855 19.000 0.036 0.000 0.810 375 A HN 0.177 nan 8.150 nan 0.000 0.445 376 L N 1.710 122.962 121.223 0.048 0.000 2.416 376 L HA 0.166 4.506 4.340 0.000 0.000 0.272 376 L C 0.917 177.815 176.870 0.047 0.000 1.161 376 L CA 0.182 55.067 54.840 0.075 0.000 0.845 376 L CB 0.220 42.374 42.059 0.159 0.000 1.119 376 L HN 0.449 nan 8.230 nan 0.000 0.464 377 S N 2.307 118.040 115.700 0.055 0.000 2.593 377 S HA 0.107 4.577 4.470 0.000 0.000 0.269 377 S C 1.096 175.735 174.600 0.065 0.000 1.334 377 S CA -0.652 57.569 58.200 0.035 0.000 1.015 377 S CB 1.059 64.283 63.200 0.041 0.000 0.912 377 S HN 0.602 nan 8.310 nan 0.000 0.541 378 M N 2.344 121.954 119.600 0.017 0.000 2.089 378 M HA -0.010 4.470 4.480 0.000 0.000 0.257 378 M C -1.383 174.982 176.300 0.107 0.000 1.071 378 M CA 1.526 56.848 55.300 0.037 0.000 1.096 378 M CB -1.973 30.605 32.600 -0.037 0.000 1.330 378 M HN 0.549 nan 8.290 nan 0.000 0.403 379 P HA -0.120 nan 4.420 nan 0.000 0.213 379 P C 1.248 178.737 177.300 0.314 0.000 1.170 379 P CA 2.499 65.697 63.100 0.163 0.000 0.902 379 P CB -0.455 31.345 31.700 0.167 0.000 0.789 380 A N -1.829 121.124 122.820 0.221 0.000 1.978 380 A HA -0.250 4.071 4.320 0.000 0.000 0.220 380 A C 2.313 179.987 177.584 0.151 0.000 1.170 380 A CA 1.658 53.799 52.037 0.173 0.000 0.636 380 A CB -1.865 17.208 19.000 0.121 0.000 0.810 380 A HN 0.196 nan 8.150 nan 0.000 0.448 381 Y N 0.188 120.510 120.300 0.036 0.000 2.153 381 Y HA -0.103 4.447 4.550 0.000 0.000 0.289 381 Y C 2.025 177.902 175.900 -0.039 0.000 1.127 381 Y CA 1.668 59.757 58.100 -0.019 0.000 1.131 381 Y CB -0.292 38.139 38.460 -0.048 0.000 0.995 381 Y HN 0.235 nan 8.280 nan 0.000 0.505 382 I N 0.454 121.053 120.570 0.049 0.000 2.208 382 I HA -0.363 3.808 4.170 0.000 0.000 0.245 382 I C 2.540 178.658 176.117 0.002 0.000 1.097 382 I CA 1.747 63.011 61.300 -0.059 0.000 1.363 382 I CB -0.461 37.565 38.000 0.044 0.000 1.051 382 I HN 0.201 nan 8.210 nan 0.000 0.413 383 K N 1.063 121.560 120.400 0.160 0.000 2.020 383 K HA -0.264 4.056 4.320 0.000 0.000 0.212 383 K C 2.185 178.740 176.600 -0.074 0.000 1.050 383 K CA 1.930 58.248 56.287 0.051 0.000 0.929 383 K CB -0.212 32.318 32.500 0.051 0.000 0.714 383 K HN 0.344 nan 8.250 nan 0.000 0.443 384 A N 1.160 123.892 122.820 -0.147 0.000 1.972 384 A HA -0.136 4.184 4.320 0.000 0.000 0.219 384 A C 1.979 179.383 177.584 -0.300 0.000 1.169 384 A CA 1.183 53.095 52.037 -0.208 0.000 0.635 384 A CB -0.358 18.504 19.000 -0.230 0.000 0.810 384 A HN 0.250 nan 8.150 nan 0.000 0.446 385 R N -0.814 119.411 120.500 -0.458 0.000 2.115 385 R HA -0.077 4.263 4.340 0.000 0.000 0.226 385 R C 2.165 178.228 176.300 -0.395 0.000 1.100 385 R CA 1.360 57.089 56.100 -0.619 0.000 0.980 385 R CB -1.010 28.675 30.300 -1.026 0.000 0.875 385 R HN 0.609 nan 8.270 nan 0.000 0.445 386 C N 0.973 120.216 119.300 -0.096 0.000 2.446 386 C HA -0.040 4.420 4.460 0.000 0.000 0.277 386 C C 2.679 177.722 174.990 0.089 0.000 1.275 386 C CA 0.443 59.581 59.018 0.201 0.000 1.727 386 C CB -0.619 27.264 27.740 0.238 0.000 2.010 386 C HN 0.473 nan 8.230 nan 0.000 0.486 387 K N 0.430 120.821 120.400 -0.015 0.000 2.152 387 K HA -0.115 4.205 4.320 0.000 0.000 0.206 387 K C 1.940 178.520 176.600 -0.032 0.000 1.048 387 K CA 1.138 57.408 56.287 -0.029 0.000 0.933 387 K CB -0.216 32.245 32.500 -0.065 0.000 0.721 387 K HN 0.480 nan 8.250 nan 0.000 0.447 388 L N 0.688 121.869 121.223 -0.070 0.000 2.179 388 L HA 0.061 4.401 4.340 0.000 0.000 0.208 388 L C 0.743 177.612 176.870 -0.002 0.000 1.096 388 L CA 0.146 54.940 54.840 -0.076 0.000 0.779 388 L CB -0.167 41.796 42.059 -0.161 0.000 0.922 388 L HN 0.143 nan 8.230 nan 0.000 0.443 389 A N 0.004 122.868 122.820 0.073 0.000 2.425 389 A HA 0.405 4.725 4.320 0.000 0.000 0.249 389 A C 0.167 177.832 177.584 0.135 0.000 1.084 389 A CA 0.159 52.303 52.037 0.178 0.000 0.781 389 A CB 0.085 19.311 19.000 0.378 0.000 1.019 389 A HN 0.376 nan 8.150 nan 0.000 0.490 390 T N -0.741 113.887 114.554 0.124 0.000 2.901 390 T HA 0.889 5.240 4.350 0.000 0.000 0.293 390 T C 0.168 174.924 174.700 0.092 0.000 1.084 390 T CA -0.132 62.023 62.100 0.091 0.000 1.008 390 T CB 1.506 70.409 68.868 0.058 0.000 1.170 390 T HN 2.570 nan 8.240 nan 0.000 0.509 391 G N 0.422 109.263 108.800 0.068 0.000 2.525 391 G HA2 0.185 4.145 3.960 0.000 0.000 0.685 391 G HA3 0.185 4.145 3.960 0.000 0.000 0.685 391 G C -1.137 173.794 174.900 0.052 0.000 1.290 391 G CA -0.907 44.226 45.100 0.054 0.000 0.915 391 G HN 0.899 nan 8.290 nan 0.000 0.548 392 E N -0.042 120.178 120.200 0.033 0.000 2.290 392 E HA 0.591 4.941 4.350 0.000 0.000 0.277 392 E C 0.654 177.267 176.600 0.021 0.000 1.035 392 E CA 1.188 57.601 56.400 0.023 0.000 0.873 392 E CB 0.984 30.687 29.700 0.005 0.000 1.029 392 E HN 1.514 nan 8.360 nan 0.000 0.419 393 G N 1.053 109.870 108.800 0.028 0.000 2.673 393 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 393 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 393 G C -1.347 173.573 174.900 0.033 0.000 1.450 393 G CA -0.426 44.688 45.100 0.023 0.000 0.837 393 G HN 0.436 nan 8.290 nan 0.000 0.505 394 S N -0.287 115.414 115.700 0.002 0.000 2.533 394 S HA 0.484 4.954 4.470 0.000 0.000 0.271 394 S C 0.434 175.033 174.600 -0.001 0.000 1.143 394 S CA -0.415 57.788 58.200 0.005 0.000 0.891 394 S CB 0.747 63.877 63.200 -0.117 0.000 1.105 394 S HN 1.171 nan 8.310 nan 0.000 0.468 395 W N 4.259 125.573 121.300 0.023 0.000 2.468 395 W HA 0.024 4.684 4.660 0.000 0.000 0.262 395 W C 0.659 177.208 176.519 0.049 0.000 1.241 395 W CA 0.560 57.946 57.345 0.068 0.000 1.232 395 W CB -0.774 28.764 29.460 0.131 0.000 1.124 395 W HN 0.666 nan 8.180 nan 0.000 0.597 396 K N 1.152 121.161 120.400 -0.651 0.000 2.148 396 K HA -0.103 4.217 4.320 0.000 0.000 0.204 396 K C 2.414 178.869 176.600 -0.241 0.000 1.050 396 K CA 1.790 57.702 56.287 -0.626 0.000 0.942 396 K CB -0.244 31.854 32.500 -0.671 0.000 0.724 396 K HN -0.070 nan 8.250 nan 0.000 0.446 397 S N 1.249 116.840 115.700 -0.182 0.000 2.365 397 S HA -0.171 4.299 4.470 0.000 0.000 0.225 397 S C 1.907 176.472 174.600 -0.059 0.000 1.039 397 S CA 1.376 59.507 58.200 -0.115 0.000 1.033 397 S CB -0.268 62.837 63.200 -0.158 0.000 0.887 397 S HN 0.214 nan 8.310 nan 0.000 0.447 398 I N 0.785 121.296 120.570 -0.098 0.000 2.202 398 I HA -0.153 4.017 4.170 0.000 0.000 0.242 398 I C 2.314 178.565 176.117 0.223 0.000 1.091 398 I CA 0.698 61.967 61.300 -0.052 0.000 1.368 398 I CB -0.398 37.439 38.000 -0.271 0.000 1.058 398 I HN 0.224 nan 8.210 nan 0.000 0.410 399 L N 0.652 122.006 121.223 0.218 0.000 1.971 399 L HA -0.246 4.094 4.340 0.000 0.000 0.215 399 L C 2.518 179.491 176.870 0.172 0.000 1.072 399 L CA 2.357 57.338 54.840 0.235 0.000 0.758 399 L CB -1.071 41.061 42.059 0.121 0.000 0.889 399 L HN 0.206 nan 8.230 nan 0.000 0.433 400 T N -0.296 114.314 114.554 0.095 0.000 2.685 400 T HA -0.282 4.068 4.350 0.000 0.000 0.268 400 T C 1.620 176.425 174.700 0.176 0.000 1.034 400 T CA 2.113 64.291 62.100 0.130 0.000 1.149 400 T CB -0.742 68.201 68.868 0.124 0.000 0.860 400 T HN 0.429 nan 8.240 nan 0.000 0.449 401 F N 0.961 120.898 119.950 -0.022 0.000 2.084 401 F HA 0.027 4.554 4.527 0.000 0.000 0.296 401 F C 1.828 177.387 175.800 -0.402 0.000 1.111 401 F CA 0.827 58.626 58.000 -0.334 0.000 1.224 401 F CB -0.583 38.150 39.000 -0.445 0.000 0.991 401 F HN 0.072 nan 8.300 nan 0.000 0.471 402 F N 0.866 120.667 119.950 -0.249 0.000 2.134 402 F HA -0.210 4.317 4.527 0.000 0.000 0.299 402 F C 2.205 177.861 175.800 -0.240 0.000 1.097 402 F CA 1.671 59.496 58.000 -0.293 0.000 1.264 402 F CB -1.066 37.896 39.000 -0.063 0.000 1.001 402 F HN -0.016 nan 8.300 nan 0.000 0.479 403 N N -0.849 117.887 118.700 0.061 0.000 2.149 403 N HA -0.254 4.486 4.740 0.000 0.000 0.188 403 N C 1.704 177.168 175.510 -0.076 0.000 1.019 403 N CA 1.242 54.305 53.050 0.022 0.000 0.857 403 N CB -0.788 37.741 38.487 0.069 0.000 0.997 403 N HN 0.322 nan 8.380 nan 0.000 0.426 404 Y N 1.149 121.262 120.300 -0.312 0.000 2.293 404 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 404 Y C 1.407 177.003 175.900 -0.506 0.000 1.137 404 Y CA 1.224 59.082 58.100 -0.402 0.000 1.202 404 Y CB 0.020 38.104 38.460 -0.626 0.000 0.990 404 Y HN 0.013 nan 8.280 nan 0.000 0.537 405 Q N 1.184 120.537 119.800 -0.744 0.000 2.322 405 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 405 Q C -0.177 175.619 176.000 -0.341 0.000 0.923 405 Q CA 0.290 55.656 55.803 -0.728 0.000 0.949 405 Q CB -0.658 27.421 28.738 -1.098 0.000 1.039 405 Q HN 0.557 nan 8.270 nan 0.000 0.496 406 N N 0.433 118.981 118.700 -0.252 0.000 2.725 406 N HA -0.222 4.518 4.740 0.000 0.000 0.251 406 N C -0.743 174.770 175.510 0.005 0.000 1.031 406 N CA 0.681 53.669 53.050 -0.103 0.000 0.720 406 N CB -1.358 37.063 38.487 -0.109 0.000 0.930 406 N HN 0.327 nan 8.380 nan 0.000 0.543 407 I N 0.556 121.170 120.570 0.073 0.000 2.509 407 I HA 0.173 4.343 4.170 0.000 0.000 0.293 407 I C 0.542 176.772 176.117 0.187 0.000 1.020 407 I CA -0.776 60.645 61.300 0.202 0.000 1.088 407 I CB 1.859 40.120 38.000 0.434 0.000 1.267 407 I HN -0.140 nan 8.210 nan 0.000 0.430 408 E N 4.766 125.058 120.200 0.152 0.000 2.360 408 E HA 0.016 4.366 4.350 0.000 0.000 0.269 408 E C 0.673 177.345 176.600 0.120 0.000 1.022 408 E CA -0.217 56.258 56.400 0.124 0.000 0.887 408 E CB 1.592 31.350 29.700 0.096 0.000 0.990 408 E HN 0.466 nan 8.360 nan 0.000 0.426 409 L N 4.012 125.300 121.223 0.109 0.000 2.131 409 L HA -0.141 4.199 4.340 0.000 0.000 0.210 409 L C 2.045 178.967 176.870 0.087 0.000 1.092 409 L CA 1.316 56.194 54.840 0.064 0.000 0.759 409 L CB -0.277 41.892 42.059 0.183 0.000 0.903 409 L HN 0.680 nan 8.230 nan 0.000 0.435 410 I N -1.221 119.400 120.570 0.085 0.000 2.286 410 I HA -0.356 3.814 4.170 0.000 0.000 0.248 410 I C 2.077 178.241 176.117 0.078 0.000 1.115 410 I CA 1.691 63.026 61.300 0.059 0.000 1.392 410 I CB -0.161 37.863 38.000 0.041 0.000 1.065 410 I HN 0.339 nan 8.210 nan 0.000 0.418 411 T N 0.780 115.408 114.554 0.124 0.000 2.684 411 T HA -0.272 4.078 4.350 0.000 0.000 0.267 411 T C 1.608 176.489 174.700 0.302 0.000 1.036 411 T CA 1.956 64.168 62.100 0.186 0.000 1.148 411 T CB -0.589 68.418 68.868 0.232 0.000 0.863 411 T HN 0.404 nan 8.240 nan 0.000 0.436 412 F N 1.625 121.637 119.950 0.103 0.000 2.134 412 F HA 0.007 4.534 4.527 0.000 0.000 0.299 412 F C 1.954 177.766 175.800 0.021 0.000 1.097 412 F CA 0.620 58.586 58.000 -0.057 0.000 1.264 412 F CB -0.591 37.989 39.000 -0.699 0.000 1.001 412 F HN 0.080 nan 8.300 nan 0.000 0.479 413 I N 0.569 121.074 120.570 -0.108 0.000 2.163 413 I HA -0.386 3.784 4.170 0.000 0.000 0.243 413 I C 2.201 178.238 176.117 -0.133 0.000 1.085 413 I CA 1.454 62.657 61.300 -0.163 0.000 1.347 413 I CB -0.734 37.226 38.000 -0.067 0.000 1.044 413 I HN 0.167 nan 8.210 nan 0.000 0.408 414 N N 1.193 119.866 118.700 -0.044 0.000 2.036 414 N HA -0.205 4.535 4.740 0.000 0.000 0.195 414 N C 1.904 177.415 175.510 0.001 0.000 1.037 414 N CA 1.936 54.978 53.050 -0.014 0.000 0.855 414 N CB -0.617 37.879 38.487 0.016 0.000 1.033 414 N HN 0.410 nan 8.380 nan 0.000 0.423 415 A N 0.925 123.770 122.820 0.041 0.000 1.902 415 A HA -0.088 4.232 4.320 0.000 0.000 0.217 415 A C 2.303 179.918 177.584 0.052 0.000 1.181 415 A CA 1.060 53.154 52.037 0.096 0.000 0.623 415 A CB -0.789 18.384 19.000 0.289 0.000 0.818 415 A HN 0.241 nan 8.150 nan 0.000 0.443 416 L N 0.133 121.263 121.223 -0.155 0.000 2.046 416 L HA -0.156 4.184 4.340 0.000 0.000 0.208 416 L C 2.374 179.301 176.870 0.094 0.000 1.077 416 L CA 2.654 57.418 54.840 -0.127 0.000 0.747 416 L CB -0.524 41.215 42.059 -0.533 0.000 0.896 416 L HN 0.501 nan 8.230 nan 0.000 0.432 417 K N -0.950 119.453 120.400 0.005 0.000 2.074 417 K HA -0.207 4.113 4.320 0.000 0.000 0.209 417 K C 1.867 178.498 176.600 0.052 0.000 1.048 417 K CA 1.756 58.053 56.287 0.017 0.000 0.926 417 K CB -0.085 32.397 32.500 -0.030 0.000 0.713 417 K HN 0.316 nan 8.250 nan 0.000 0.444 418 L N -0.555 120.713 121.223 0.076 0.000 2.095 418 L HA -0.116 4.224 4.340 0.000 0.000 0.204 418 L C 2.296 179.239 176.870 0.122 0.000 1.080 418 L CA 1.290 56.173 54.840 0.073 0.000 0.759 418 L CB -1.609 40.489 42.059 0.066 0.000 0.914 418 L HN 0.439 nan 8.230 nan 0.000 0.439 419 W N 1.390 122.686 121.300 -0.007 0.000 2.338 419 W HA -0.228 4.432 4.660 0.000 0.000 0.304 419 W C 2.426 178.949 176.519 0.006 0.000 1.212 419 W CA 1.558 58.910 57.345 0.011 0.000 1.264 419 W CB -0.278 29.210 29.460 0.047 0.000 1.142 419 W HN -0.006 nan 8.180 nan 0.000 0.512 420 L N 0.564 121.885 121.223 0.164 0.000 2.083 420 L HA -0.226 4.114 4.340 0.000 0.000 0.209 420 L C 2.334 179.120 176.870 -0.141 0.000 1.083 420 L CA 1.639 56.463 54.840 -0.027 0.000 0.752 420 L CB -0.735 41.410 42.059 0.143 0.000 0.899 420 L HN -0.076 nan 8.230 nan 0.000 0.433 421 K N 0.012 120.360 120.400 -0.087 0.000 2.432 421 K HA 0.067 4.387 4.320 0.000 0.000 0.196 421 K C 1.051 177.563 176.600 -0.147 0.000 1.038 421 K CA 0.568 56.794 56.287 -0.101 0.000 0.986 421 K CB -0.048 32.414 32.500 -0.063 0.000 0.782 421 K HN 0.381 nan 8.250 nan 0.000 0.485 422 G N 2.590 111.267 108.800 -0.204 0.000 2.338 422 G HA2 -0.264 3.696 3.960 0.000 0.000 0.296 422 G HA3 -0.264 3.696 3.960 0.000 0.000 0.296 422 G C -0.035 174.758 174.900 -0.178 0.000 1.040 422 G CA -0.106 44.853 45.100 -0.236 0.000 1.004 422 G HN 0.260 nan 8.290 nan 0.000 0.509 423 I N 0.919 121.413 120.570 -0.125 0.000 2.496 423 I HA 0.156 4.326 4.170 0.000 0.000 0.285 423 I C -1.440 174.592 176.117 -0.142 0.000 1.080 423 I CA -2.060 59.169 61.300 -0.118 0.000 1.404 423 I CB 0.888 38.850 38.000 -0.062 0.000 1.403 423 I HN -0.030 nan 8.210 nan 0.000 0.539 424 P HA -0.097 nan 4.420 nan 0.000 0.263 424 P C 0.441 177.678 177.300 -0.104 0.000 1.168 424 P CA 0.826 63.753 63.100 -0.289 0.000 0.759 424 P CB 0.325 31.777 31.700 -0.413 0.000 0.782 425 K N 1.641 122.011 120.400 -0.049 0.000 3.495 425 K HA -0.251 4.069 4.320 0.000 0.000 0.315 425 K C 0.936 177.557 176.600 0.035 0.000 1.301 425 K CA 2.004 58.304 56.287 0.022 0.000 0.985 425 K CB -2.767 29.758 32.500 0.042 0.000 1.244 425 K HN 0.566 nan 8.250 nan 0.000 0.433 426 K N -0.906 119.510 120.400 0.027 0.000 2.447 426 K HA 0.191 4.511 4.320 0.000 0.000 0.205 426 K C 0.909 177.603 176.600 0.157 0.000 1.059 426 K CA 0.381 56.716 56.287 0.080 0.000 1.065 426 K CB 0.505 33.038 32.500 0.055 0.000 0.885 426 K HN 0.514 nan 8.250 nan 0.000 0.545 427 N N 0.479 119.239 118.700 0.101 0.000 2.383 427 N HA -0.033 4.707 4.740 0.000 0.000 0.192 427 N C -0.939 174.740 175.510 0.281 0.000 1.141 427 N CA 0.049 53.136 53.050 0.061 0.000 0.851 427 N CB 0.306 38.750 38.487 -0.071 0.000 0.976 427 N HN 0.066 nan 8.380 nan 0.000 0.465 428 C N 0.905 120.431 119.300 0.376 0.000 2.505 428 C HA 0.499 4.959 4.460 0.000 0.000 0.342 428 C C -1.258 173.882 174.990 0.250 0.000 1.121 428 C CA -1.061 58.168 59.018 0.352 0.000 1.306 428 C CB -0.694 27.151 27.740 0.174 0.000 1.897 428 C HN 0.178 nan 8.230 nan 0.000 0.446 429 L N 5.775 127.103 121.223 0.175 0.000 2.296 429 L HA 0.787 5.127 4.340 0.000 0.000 0.286 429 L C 0.407 177.319 176.870 0.069 0.000 1.023 429 L CA -0.208 54.653 54.840 0.035 0.000 0.812 429 L CB 1.483 43.471 42.059 -0.117 0.000 1.223 429 L HN 0.786 nan 8.230 nan 0.000 0.421 430 A N 3.394 126.202 122.820 -0.019 0.000 2.342 430 A HA 0.819 5.139 4.320 0.000 0.000 0.323 430 A C -1.178 176.303 177.584 -0.171 0.000 1.125 430 A CA -0.335 51.741 52.037 0.066 0.000 0.785 430 A CB 0.665 19.774 19.000 0.183 0.000 1.221 430 A HN 0.533 nan 8.150 nan 0.000 0.463 431 F N 1.998 121.943 119.950 -0.008 0.000 2.402 431 F HA 0.606 5.133 4.527 0.000 0.000 0.355 431 F C 0.034 175.749 175.800 -0.141 0.000 1.123 431 F CA -0.218 57.659 58.000 -0.205 0.000 1.021 431 F CB 1.600 40.349 39.000 -0.419 0.000 1.160 431 F HN 0.340 nan 8.300 nan 0.000 0.451 432 I N 2.107 122.659 120.570 -0.030 0.000 2.608 432 I HA 0.860 5.030 4.170 0.000 0.000 0.295 432 I C 0.046 176.194 176.117 0.052 0.000 1.049 432 I CA -0.337 60.984 61.300 0.034 0.000 1.063 432 I CB 2.218 40.221 38.000 0.006 0.000 1.248 432 I HN 0.728 nan 8.210 nan 0.000 0.424 433 G N 5.389 114.240 108.800 0.085 0.000 2.315 433 G HA2 0.310 4.270 3.960 0.000 0.000 0.294 433 G HA3 0.310 4.270 3.960 0.000 0.000 0.294 433 G C -3.352 171.605 174.900 0.095 0.000 1.300 433 G CA -0.719 44.439 45.100 0.098 0.000 0.843 433 G HN 0.269 nan 8.290 nan 0.000 0.527 434 P HA 0.363 nan 4.420 nan 0.000 0.273 434 P C -2.547 174.808 177.300 0.091 0.000 1.250 434 P CA -1.173 61.975 63.100 0.079 0.000 0.793 434 P CB -0.321 31.417 31.700 0.063 0.000 1.011 435 P HA -0.044 nan 4.420 nan 0.000 0.267 435 P C -0.085 177.270 177.300 0.091 0.000 1.201 435 P CA 0.598 63.749 63.100 0.084 0.000 0.775 435 P CB -0.156 31.586 31.700 0.071 0.000 0.854 436 N N -0.544 118.214 118.700 0.097 0.000 2.727 436 N HA -0.127 4.613 4.740 0.000 0.000 0.251 436 N C 0.075 175.664 175.510 0.131 0.000 1.040 436 N CA 1.429 54.542 53.050 0.104 0.000 0.712 436 N CB -1.821 36.718 38.487 0.086 0.000 0.912 436 N HN 0.629 nan 8.380 nan 0.000 0.545 437 T N -4.280 110.373 114.554 0.165 0.000 3.200 437 T HA 0.462 4.812 4.350 0.000 0.000 0.284 437 T C 1.139 176.026 174.700 0.313 0.000 1.009 437 T CA 0.536 62.756 62.100 0.200 0.000 0.907 437 T CB 0.747 69.740 68.868 0.208 0.000 1.120 437 T HN 0.704 nan 8.240 nan 0.000 0.534 438 G N 2.079 111.037 108.800 0.264 0.000 2.160 438 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 438 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 438 G C 0.769 175.837 174.900 0.280 0.000 1.008 438 G CA 0.670 45.907 45.100 0.228 0.000 0.724 438 G HN 0.585 nan 8.290 nan 0.000 0.514 439 K N 0.297 120.880 120.400 0.306 0.000 1.963 439 K HA -0.019 4.301 4.320 0.000 0.000 0.216 439 K C 2.716 179.328 176.600 0.021 0.000 1.045 439 K CA 1.632 58.031 56.287 0.187 0.000 0.954 439 K CB -0.472 32.115 32.500 0.146 0.000 0.732 439 K HN 0.266 nan 8.250 nan 0.000 0.442 440 S N 1.340 117.061 115.700 0.035 0.000 2.380 440 S HA -0.225 4.245 4.470 0.000 0.000 0.229 440 S C 1.808 176.392 174.600 -0.028 0.000 1.043 440 S CA 1.451 59.654 58.200 0.006 0.000 1.038 440 S CB -0.280 62.938 63.200 0.030 0.000 0.872 440 S HN 0.293 nan 8.310 nan 0.000 0.456 441 M N 1.264 120.842 119.600 -0.037 0.000 2.163 441 M HA -0.169 4.311 4.480 0.000 0.000 0.258 441 M C 2.161 178.378 176.300 -0.138 0.000 1.071 441 M CA 1.884 57.127 55.300 -0.095 0.000 1.093 441 M CB -1.031 31.484 32.600 -0.143 0.000 1.285 441 M HN 0.404 nan 8.290 nan 0.000 0.420 442 L N 0.309 121.406 121.223 -0.211 0.000 2.027 442 L HA -0.192 4.148 4.340 0.000 0.000 0.206 442 L C 2.570 179.357 176.870 -0.138 0.000 1.074 442 L CA 1.820 56.521 54.840 -0.231 0.000 0.745 442 L CB -0.764 41.100 42.059 -0.325 0.000 0.898 442 L HN 0.489 nan 8.230 nan 0.000 0.433 443 C N -0.124 119.033 119.300 -0.238 0.000 2.429 443 C HA -0.132 4.329 4.460 0.000 0.000 0.277 443 C C 2.487 177.447 174.990 -0.049 0.000 1.262 443 C CA 1.299 60.196 59.018 -0.202 0.000 1.733 443 C CB -1.628 25.996 27.740 -0.193 0.000 2.010 443 C HN 0.644 nan 8.230 nan 0.000 0.483 444 N N 1.129 119.823 118.700 -0.011 0.000 2.142 444 N HA -0.131 4.609 4.740 0.000 0.000 0.186 444 N C 1.976 177.549 175.510 0.106 0.000 1.023 444 N CA 1.767 54.846 53.050 0.049 0.000 0.852 444 N CB -0.128 38.381 38.487 0.037 0.000 0.998 444 N HN 0.639 nan 8.380 nan 0.000 0.424 445 S N 0.473 116.245 115.700 0.120 0.000 2.383 445 S HA -0.147 4.323 4.470 0.000 0.000 0.229 445 S C 1.886 176.653 174.600 0.279 0.000 1.030 445 S CA 0.775 59.132 58.200 0.261 0.000 1.002 445 S CB -0.551 62.847 63.200 0.329 0.000 0.829 445 S HN 0.256 nan 8.310 nan 0.000 0.467 446 L N 1.383 122.636 121.223 0.049 0.000 2.023 446 L HA 0.125 4.465 4.340 0.000 0.000 0.205 446 L C 2.326 179.130 176.870 -0.111 0.000 1.073 446 L CA 1.474 56.032 54.840 -0.470 0.000 0.745 446 L CB -0.750 40.978 42.059 -0.551 0.000 0.900 446 L HN 0.230 nan 8.230 nan 0.000 0.435 447 I N -0.220 120.362 120.570 0.019 0.000 2.208 447 I HA -0.349 3.821 4.170 0.000 0.000 0.245 447 I C 2.614 178.792 176.117 0.102 0.000 1.097 447 I CA 1.760 63.112 61.300 0.088 0.000 1.363 447 I CB -1.366 36.695 38.000 0.101 0.000 1.051 447 I HN 0.543 nan 8.210 nan 0.000 0.413 448 H N 0.396 119.504 119.070 0.063 0.000 2.267 448 H HA -0.279 4.277 4.556 0.000 0.000 0.297 448 H C 2.332 177.710 175.328 0.084 0.000 1.080 448 H CA 2.345 58.440 56.048 0.079 0.000 1.278 448 H CB -0.518 29.310 29.762 0.109 0.000 1.365 448 H HN 0.240 nan 8.280 nan 0.000 0.489 449 F N 1.447 121.447 119.950 0.084 0.000 2.115 449 F HA -0.222 4.305 4.527 0.000 0.000 0.300 449 F C 2.367 178.108 175.800 -0.097 0.000 1.092 449 F CA 1.439 59.449 58.000 0.016 0.000 1.245 449 F CB -0.600 38.402 39.000 0.004 0.000 0.995 449 F HN 0.110 nan 8.300 nan 0.000 0.481 450 L N -0.154 120.983 121.223 -0.142 0.000 2.492 450 L HA 0.151 4.491 4.340 0.000 0.000 0.223 450 L C 1.681 178.505 176.870 -0.076 0.000 1.132 450 L CA 0.637 55.385 54.840 -0.153 0.000 0.850 450 L CB -1.010 41.100 42.059 0.084 0.000 0.966 450 L HN 0.434 nan 8.230 nan 0.000 0.454 451 G N 0.468 109.191 108.800 -0.128 0.000 2.221 451 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 451 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 451 G C 0.506 175.415 174.900 0.016 0.000 1.041 451 G CA 0.079 45.127 45.100 -0.087 0.000 0.807 451 G HN 0.506 nan 8.290 nan 0.000 0.502 452 G N -0.646 108.175 108.800 0.035 0.000 2.580 452 G HA2 0.755 4.715 3.960 0.000 0.000 0.278 452 G HA3 0.755 4.715 3.960 0.000 0.000 0.278 452 G C 0.405 175.334 174.900 0.048 0.000 1.212 452 G CA 0.676 45.807 45.100 0.051 0.000 0.939 452 G HN 1.653 nan 8.290 nan 0.000 0.513 453 S N -1.687 114.044 115.700 0.051 0.000 2.607 453 S HA 0.642 5.112 4.470 0.000 0.000 0.303 453 S C -0.706 173.940 174.600 0.076 0.000 1.086 453 S CA -0.724 57.510 58.200 0.056 0.000 0.995 453 S CB 1.980 65.205 63.200 0.041 0.000 1.084 453 S HN 0.530 nan 8.310 nan 0.000 0.507 454 V N 2.951 122.916 119.914 0.085 0.000 2.407 454 V HA 0.390 4.510 4.120 0.000 0.000 0.278 454 V C -0.183 175.984 176.094 0.121 0.000 1.037 454 V CA -0.686 61.677 62.300 0.104 0.000 0.900 454 V CB 0.928 32.813 31.823 0.103 0.000 0.983 454 V HN 0.797 nan 8.190 nan 0.000 0.459 455 L N 3.723 125.037 121.223 0.153 0.000 2.334 455 L HA 0.516 4.856 4.340 0.000 0.000 0.277 455 L C 0.279 177.342 176.870 0.323 0.000 1.075 455 L CA -0.081 54.889 54.840 0.217 0.000 0.804 455 L CB 1.620 43.778 42.059 0.164 0.000 1.174 455 L HN 0.541 nan 8.230 nan 0.000 0.438 456 S N 1.790 117.727 115.700 0.394 0.000 2.566 456 S HA 0.222 4.692 4.470 0.000 0.000 0.324 456 S C 0.385 175.158 174.600 0.289 0.000 1.081 456 S CA -0.548 57.831 58.200 0.298 0.000 1.105 456 S CB 0.804 64.106 63.200 0.170 0.000 0.981 456 S HN 0.527 nan 8.310 nan 0.000 0.464 457 F N 3.800 123.784 119.950 0.057 0.000 2.451 457 F HA -0.005 4.522 4.527 0.000 0.000 0.299 457 F C 2.068 177.708 175.800 -0.267 0.000 1.101 457 F CA 0.943 58.783 58.000 -0.267 0.000 1.436 457 F CB -0.216 38.653 39.000 -0.219 0.000 1.074 457 F HN 0.702 nan 8.300 nan 0.000 0.553 458 A N 0.204 122.917 122.820 -0.177 0.000 2.024 458 A HA -0.221 4.099 4.320 0.000 0.000 0.220 458 A C 1.673 179.008 177.584 -0.415 0.000 1.164 458 A CA 1.852 53.734 52.037 -0.257 0.000 0.643 458 A CB -0.664 18.274 19.000 -0.103 0.000 0.806 458 A HN 0.472 nan 8.150 nan 0.000 0.451 459 N N -0.238 118.226 118.700 -0.393 0.000 2.268 459 N HA -0.008 4.732 4.740 0.000 0.000 0.204 459 N C 1.119 176.203 175.510 -0.710 0.000 1.124 459 N CA 0.608 53.434 53.050 -0.372 0.000 0.838 459 N CB -0.366 38.089 38.487 -0.053 0.000 0.994 459 N HN 0.873 nan 8.380 nan 0.000 0.489 460 H N -0.162 118.098 119.070 -1.350 0.000 2.491 460 H HA 0.109 4.665 4.556 0.000 0.000 0.290 460 H C 0.951 175.626 175.328 -1.090 0.000 1.050 460 H CA 0.802 55.558 56.048 -2.152 0.000 1.309 460 H CB 0.225 28.365 29.762 -2.703 0.000 1.392 460 H HN -0.111 nan 8.280 nan 0.000 0.554 461 K N 1.358 121.057 120.400 -1.168 0.000 2.515 461 K HA 0.004 4.324 4.320 0.000 0.000 0.196 461 K C 0.594 177.006 176.600 -0.314 0.000 1.038 461 K CA 0.239 56.154 56.287 -0.620 0.000 0.967 461 K CB 0.134 32.290 32.500 -0.573 0.000 0.780 461 K HN 0.146 nan 8.250 nan 0.000 0.483 462 S N -0.272 115.265 115.700 -0.273 0.000 2.541 462 S HA 0.109 4.579 4.470 0.000 0.000 0.283 462 S C 0.835 175.449 174.600 0.024 0.000 1.196 462 S CA -0.909 57.197 58.200 -0.156 0.000 1.062 462 S CB 0.505 63.685 63.200 -0.034 0.000 1.009 462 S HN 0.288 nan 8.310 nan 0.000 0.502 463 H N 4.370 123.355 119.070 -0.141 0.000 2.353 463 H HA -0.092 4.464 4.556 0.000 0.000 0.298 463 H C 0.858 176.051 175.328 -0.225 0.000 1.103 463 H CA 1.609 57.457 56.048 -0.334 0.000 1.293 463 H CB -0.584 28.686 29.762 -0.820 0.000 1.372 463 H HN 0.704 nan 8.280 nan 0.000 0.501 464 F N 1.181 121.243 119.950 0.187 0.000 2.693 464 F HA 0.031 4.558 4.527 0.000 0.000 0.303 464 F C 1.732 177.620 175.800 0.148 0.000 1.143 464 F CA -0.614 57.465 58.000 0.131 0.000 1.389 464 F CB -0.410 38.635 39.000 0.075 0.000 1.060 464 F HN 0.344 nan 8.300 nan 0.000 0.535 465 W N 0.228 121.587 121.300 0.098 0.000 2.937 465 W HA 0.124 4.784 4.660 0.000 0.000 0.245 465 W C 0.164 176.734 176.519 0.084 0.000 1.306 465 W CA 0.366 57.747 57.345 0.061 0.000 1.470 465 W CB -0.876 28.572 29.460 -0.020 0.000 1.132 465 W HN 0.163 nan 8.180 nan 0.000 0.675 466 L N 1.548 122.502 121.223 -0.449 0.000 2.667 466 L HA 0.291 4.631 4.340 0.000 0.000 0.232 466 L C 2.573 179.364 176.870 -0.132 0.000 1.138 466 L CA 0.344 54.919 54.840 -0.442 0.000 0.921 466 L CB -0.690 41.087 42.059 -0.470 0.000 1.180 466 L HN -0.111 nan 8.230 nan 0.000 0.487 467 A N 0.682 123.502 122.820 0.001 0.000 2.084 467 A HA -0.217 4.103 4.320 0.000 0.000 0.221 467 A C 2.429 180.030 177.584 0.028 0.000 1.161 467 A CA 2.142 54.220 52.037 0.069 0.000 0.653 467 A CB -0.420 18.669 19.000 0.148 0.000 0.802 467 A HN 0.528 nan 8.150 nan 0.000 0.457 468 S N -0.185 115.517 115.700 0.002 0.000 2.496 468 S HA 0.085 4.555 4.470 0.000 0.000 0.224 468 S C 1.563 176.152 174.600 -0.017 0.000 0.996 468 S CA 0.782 58.983 58.200 0.002 0.000 0.927 468 S CB -0.505 62.701 63.200 0.010 0.000 0.774 468 S HN 0.507 nan 8.310 nan 0.000 0.524 469 L N 1.089 122.291 121.223 -0.036 0.000 2.265 469 L HA 0.005 4.345 4.340 0.000 0.000 0.215 469 L C 2.828 179.677 176.870 -0.034 0.000 1.117 469 L CA 1.006 55.820 54.840 -0.042 0.000 0.782 469 L CB -0.790 41.238 42.059 -0.052 0.000 0.914 469 L HN 0.448 nan 8.230 nan 0.000 0.441 470 A N -0.542 122.269 122.820 -0.015 0.000 2.119 470 A HA -0.128 4.192 4.320 0.000 0.000 0.217 470 A C 1.727 179.304 177.584 -0.012 0.000 1.153 470 A CA 1.361 53.395 52.037 -0.005 0.000 0.692 470 A CB -0.141 18.869 19.000 0.018 0.000 0.799 470 A HN 0.395 nan 8.150 nan 0.000 0.458 471 D N -1.029 119.361 120.400 -0.017 0.000 2.716 471 D HA 0.041 4.681 4.640 0.000 0.000 0.273 471 D C 1.059 177.328 176.300 -0.051 0.000 1.024 471 D CA 1.276 55.264 54.000 -0.019 0.000 0.944 471 D CB -0.649 40.152 40.800 0.002 0.000 1.186 471 D HN 0.472 nan 8.370 nan 0.000 0.485 472 T N -0.605 113.916 114.554 -0.055 0.000 2.828 472 T HA 0.294 4.644 4.350 0.000 0.000 0.290 472 T C 1.006 175.611 174.700 -0.159 0.000 1.019 472 T CA -0.439 61.611 62.100 -0.083 0.000 1.031 472 T CB 1.891 70.737 68.868 -0.038 0.000 1.001 472 T HN -0.239 nan 8.240 nan 0.000 0.531 473 R N 0.156 120.515 120.500 -0.235 0.000 2.308 473 R HA 0.531 4.871 4.340 0.000 0.000 0.202 473 R C 0.433 176.581 176.300 -0.253 0.000 0.898 473 R CA 0.211 56.096 56.100 -0.358 0.000 1.046 473 R CB -0.206 29.636 30.300 -0.765 0.000 1.026 473 R HN 0.876 nan 8.270 nan 0.000 0.512 474 A N -0.268 122.480 122.820 -0.120 0.000 2.604 474 A HA 0.810 5.130 4.320 0.000 0.000 0.295 474 A C -1.614 176.006 177.584 0.060 0.000 1.067 474 A CA -0.212 51.809 52.037 -0.027 0.000 0.683 474 A CB 1.726 20.807 19.000 0.135 0.000 1.281 474 A HN 0.086 nan 8.150 nan 0.000 0.407 475 A N 0.723 123.622 122.820 0.133 0.000 2.549 475 A HA 0.790 5.110 4.320 0.000 0.000 0.297 475 A C -1.443 176.242 177.584 0.168 0.000 1.061 475 A CA -0.357 51.751 52.037 0.118 0.000 0.690 475 A CB 1.349 20.385 19.000 0.061 0.000 1.287 475 A HN 2.036 nan 8.150 nan 0.000 0.402 476 L N 2.179 123.483 121.223 0.136 0.000 2.385 476 L HA 0.817 5.157 4.340 0.000 0.000 0.273 476 L C -1.759 175.186 176.870 0.126 0.000 0.990 476 L CA -0.774 54.145 54.840 0.131 0.000 0.821 476 L CB 1.858 43.984 42.059 0.111 0.000 1.279 476 L HN 0.456 nan 8.230 nan 0.000 0.412 477 V N 3.786 123.768 119.914 0.113 0.000 2.334 477 V HA 0.292 4.412 4.120 0.000 0.000 0.281 477 V C -0.656 175.476 176.094 0.064 0.000 1.016 477 V CA -0.360 62.018 62.300 0.130 0.000 0.832 477 V CB 1.523 33.459 31.823 0.187 0.000 0.999 477 V HN 0.720 nan 8.190 nan 0.000 0.439 478 D N 3.685 124.131 120.400 0.077 0.000 2.232 478 D HA 0.333 4.973 4.640 0.000 0.000 0.242 478 D C -0.061 176.259 176.300 0.033 0.000 1.093 478 D CA 0.207 54.240 54.000 0.054 0.000 0.845 478 D CB 0.637 41.477 40.800 0.067 0.000 1.124 478 D HN 0.624 nan 8.370 nan 0.000 0.467 479 D N 2.188 122.598 120.400 0.017 0.000 2.848 479 D HA -0.163 4.477 4.640 0.000 0.000 0.245 479 D C -0.823 175.436 176.300 -0.068 0.000 1.122 479 D CA 0.426 54.430 54.000 0.007 0.000 0.769 479 D CB -0.738 40.083 40.800 0.035 0.000 1.025 479 D HN 0.451 nan 8.370 nan 0.000 0.423 480 A N 1.502 124.211 122.820 -0.185 0.000 2.484 480 A HA 0.418 4.738 4.320 0.000 0.000 0.268 480 A C 1.280 178.684 177.584 -0.300 0.000 1.114 480 A CA 0.527 52.288 52.037 -0.460 0.000 0.780 480 A CB 0.330 18.670 19.000 -1.101 0.000 1.061 480 A HN 0.348 nan 8.150 nan 0.000 0.505 481 T N 0.340 114.755 114.554 -0.231 0.000 2.771 481 T HA 0.245 4.595 4.350 0.000 0.000 0.290 481 T C 1.143 175.838 174.700 -0.008 0.000 1.005 481 T CA -0.087 61.980 62.100 -0.055 0.000 0.944 481 T CB 0.273 69.164 68.868 0.039 0.000 1.147 481 T HN 0.606 nan 8.240 nan 0.000 0.534 482 H N 0.100 119.291 119.070 0.201 0.000 2.353 482 H HA -0.010 4.546 4.556 0.000 0.000 0.300 482 H C 2.591 178.061 175.328 0.237 0.000 1.090 482 H CA 1.740 57.980 56.048 0.320 0.000 1.327 482 H CB -0.707 29.238 29.762 0.307 0.000 1.383 482 H HN 0.785 nan 8.280 nan 0.000 0.508 483 A N 0.295 123.270 122.820 0.258 0.000 1.917 483 A HA -0.217 4.103 4.320 0.000 0.000 0.219 483 A C 2.839 180.390 177.584 -0.055 0.000 1.182 483 A CA 1.669 53.824 52.037 0.197 0.000 0.633 483 A CB -1.317 17.848 19.000 0.275 0.000 0.819 483 A HN 0.566 nan 8.150 nan 0.000 0.448 484 C N -2.044 116.946 119.300 -0.516 0.000 2.466 484 C HA -0.076 4.384 4.460 0.000 0.000 0.278 484 C C 2.423 177.147 174.990 -0.442 0.000 1.288 484 C CA 0.917 59.192 59.018 -1.238 0.000 1.722 484 C CB -1.625 25.303 27.740 -1.353 0.000 2.017 484 C HN 0.758 nan 8.230 nan 0.000 0.488 485 W N 0.481 121.704 121.300 -0.130 0.000 2.363 485 W HA -0.033 4.627 4.660 0.000 0.000 0.296 485 W C 2.922 179.496 176.519 0.092 0.000 1.212 485 W CA 1.180 58.468 57.345 -0.095 0.000 1.260 485 W CB -0.370 28.706 29.460 -0.641 0.000 1.131 485 W HN 0.251 nan 8.180 nan 0.000 0.530 486 R N -0.661 120.105 120.500 0.444 0.000 2.073 486 R HA -0.228 4.112 4.340 0.000 0.000 0.234 486 R C 2.162 178.671 176.300 0.348 0.000 1.134 486 R CA 1.871 58.247 56.100 0.460 0.000 0.952 486 R CB -0.964 29.580 30.300 0.407 0.000 0.850 486 R HN 0.239 nan 8.270 nan 0.000 0.433 487 Y N 0.300 120.696 120.300 0.159 0.000 2.114 487 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 487 Y C 1.828 177.868 175.900 0.233 0.000 1.165 487 Y CA 1.902 60.120 58.100 0.196 0.000 1.148 487 Y CB -0.402 38.077 38.460 0.031 0.000 0.972 487 Y HN -0.019 nan 8.280 nan 0.000 0.504 488 F N 0.543 120.731 119.950 0.395 0.000 2.095 488 F HA -0.209 4.318 4.527 0.000 0.000 0.298 488 F C 2.410 178.335 175.800 0.209 0.000 1.104 488 F CA 1.992 60.171 58.000 0.298 0.000 1.232 488 F CB -1.162 37.986 39.000 0.247 0.000 0.987 488 F HN 0.191 nan 8.300 nan 0.000 0.475 489 D N -0.612 120.041 120.400 0.422 0.000 2.104 489 D HA -0.159 4.481 4.640 0.000 0.000 0.194 489 D C 2.017 178.387 176.300 0.117 0.000 0.994 489 D CA 2.115 56.289 54.000 0.291 0.000 0.830 489 D CB -0.275 40.740 40.800 0.358 0.000 0.959 489 D HN 0.191 nan 8.370 nan 0.000 0.452 490 T N -1.515 113.044 114.554 0.008 0.000 2.770 490 T HA -0.093 4.257 4.350 0.000 0.000 0.263 490 T C 1.312 175.740 174.700 -0.454 0.000 1.039 490 T CA 1.256 63.175 62.100 -0.302 0.000 1.142 490 T CB -0.349 68.193 68.868 -0.544 0.000 0.868 490 T HN 0.283 nan 8.240 nan 0.000 0.435 491 Y N -0.471 119.730 120.300 -0.164 0.000 2.444 491 Y HA 0.474 5.024 4.550 0.000 0.000 0.252 491 Y C 1.367 177.249 175.900 -0.031 0.000 1.091 491 Y CA -0.027 57.959 58.100 -0.189 0.000 1.276 491 Y CB 0.669 38.828 38.460 -0.502 0.000 1.170 491 Y HN 0.011 nan 8.280 nan 0.000 0.517 492 L N -0.162 121.192 121.223 0.218 0.000 3.288 492 L HA 0.280 4.620 4.340 0.000 0.000 0.293 492 L C 1.177 178.207 176.870 0.265 0.000 1.294 492 L CA 0.085 55.108 54.840 0.305 0.000 1.006 492 L CB 0.360 42.749 42.059 0.550 0.000 1.407 492 L HN 0.151 nan 8.230 nan 0.000 0.592 493 R N 1.062 121.671 120.500 0.182 0.000 2.081 493 R HA -0.166 4.174 4.340 0.000 0.000 0.235 493 R C 2.062 178.456 176.300 0.157 0.000 1.131 493 R CA 2.026 58.220 56.100 0.157 0.000 0.960 493 R CB -0.121 30.242 30.300 0.105 0.000 0.856 493 R HN 0.542 nan 8.270 nan 0.000 0.436 494 N N 1.170 119.958 118.700 0.147 0.000 2.120 494 N HA -0.156 4.584 4.740 0.000 0.000 0.188 494 N C 1.644 177.255 175.510 0.168 0.000 1.024 494 N CA 1.750 54.907 53.050 0.178 0.000 0.852 494 N CB -0.668 37.897 38.487 0.130 0.000 1.003 494 N HN 0.179 nan 8.380 nan 0.000 0.424 495 A N 1.463 124.368 122.820 0.142 0.000 1.902 495 A HA 0.014 4.334 4.320 0.000 0.000 0.217 495 A C 2.470 180.102 177.584 0.080 0.000 1.181 495 A CA 1.112 53.214 52.037 0.108 0.000 0.623 495 A CB -0.785 18.294 19.000 0.131 0.000 0.818 495 A HN 0.300 nan 8.150 nan 0.000 0.443 496 L N -0.724 120.558 121.223 0.099 0.000 2.217 496 L HA -0.128 4.212 4.340 0.000 0.000 0.211 496 L C 1.728 178.636 176.870 0.063 0.000 1.107 496 L CA 1.136 56.015 54.840 0.064 0.000 0.783 496 L CB -0.687 41.413 42.059 0.068 0.000 0.919 496 L HN 0.284 nan 8.230 nan 0.000 0.442 497 D N 0.426 120.876 120.400 0.084 0.000 2.219 497 D HA -0.057 4.583 4.640 0.000 0.000 0.205 497 D C 1.673 177.915 176.300 -0.096 0.000 0.970 497 D CA 1.304 55.330 54.000 0.042 0.000 0.851 497 D CB 0.031 40.954 40.800 0.205 0.000 0.943 497 D HN 0.390 nan 8.370 nan 0.000 0.488 498 G N -0.417 108.355 108.800 -0.046 0.000 2.136 498 G HA2 -0.298 3.663 3.960 0.000 0.000 0.242 498 G HA3 -0.298 3.663 3.960 0.000 0.000 0.242 498 G C 0.008 174.834 174.900 -0.122 0.000 0.989 498 G CA 0.010 45.045 45.100 -0.108 0.000 0.682 498 G HN 0.249 nan 8.290 nan 0.000 0.522 499 Y N 0.422 120.716 120.300 -0.010 0.000 2.295 499 Y HA 0.478 5.028 4.550 0.000 0.000 0.331 499 Y C -1.558 174.335 175.900 -0.012 0.000 1.311 499 Y CA -1.894 56.200 58.100 -0.010 0.000 1.430 499 Y CB 0.439 38.899 38.460 -0.000 0.000 1.339 499 Y HN -0.011 nan 8.280 nan 0.000 0.552 500 P HA 0.070 nan 4.420 nan 0.000 0.265 500 P C -1.091 176.255 177.300 0.077 0.000 1.193 500 P CA 0.165 63.321 63.100 0.093 0.000 0.765 500 P CB 0.417 32.160 31.700 0.072 0.000 0.823 501 V N -0.149 119.795 119.914 0.050 0.000 3.155 501 V HA 0.805 4.925 4.120 0.000 0.000 0.313 501 V C -0.446 175.664 176.094 0.026 0.000 1.162 501 V CA -1.077 61.248 62.300 0.042 0.000 1.048 501 V CB 2.046 33.898 31.823 0.048 0.000 1.092 501 V HN 0.460 nan 8.190 nan 0.000 0.447 502 S N 2.226 117.940 115.700 0.023 0.000 2.474 502 S HA 0.687 5.157 4.470 0.000 0.000 0.321 502 S C -0.760 173.850 174.600 0.016 0.000 1.080 502 S CA -0.632 57.578 58.200 0.017 0.000 1.106 502 S CB 0.347 63.554 63.200 0.012 0.000 0.984 502 S HN 0.681 nan 8.310 nan 0.000 0.464 503 I N 3.800 124.381 120.570 0.019 0.000 2.377 503 I HA 0.423 4.593 4.170 0.000 0.000 0.293 503 I C -0.151 175.997 176.117 0.051 0.000 0.987 503 I CA -0.560 60.753 61.300 0.022 0.000 1.185 503 I CB 1.689 39.699 38.000 0.017 0.000 1.341 503 I HN 0.686 nan 8.210 nan 0.000 0.455 504 D N 6.508 126.945 120.400 0.063 0.000 2.329 504 D HA 0.340 4.980 4.640 0.000 0.000 0.232 504 D C -0.189 176.328 176.300 0.361 0.000 1.088 504 D CA -0.407 53.675 54.000 0.137 0.000 0.835 504 D CB 0.898 41.695 40.800 -0.005 0.000 1.078 504 D HN 0.354 nan 8.370 nan 0.000 0.495 505 R N 3.056 123.754 120.500 0.330 0.000 2.486 505 R HA 0.317 4.657 4.340 0.000 0.000 0.286 505 R C 1.423 177.859 176.300 0.227 0.000 0.999 505 R CA -0.723 55.550 56.100 0.288 0.000 0.993 505 R CB 1.780 32.157 30.300 0.129 0.000 1.084 505 R HN 0.280 nan 8.270 nan 0.000 0.487 506 K N 0.790 121.068 120.400 -0.203 0.000 1.974 506 K HA -0.194 4.126 4.320 0.000 0.000 0.226 506 K C 0.737 177.227 176.600 -0.184 0.000 1.039 506 K CA 1.636 57.478 56.287 -0.742 0.000 1.022 506 K CB -0.169 31.902 32.500 -0.715 0.000 0.746 506 K HN 0.447 nan 8.250 nan 0.000 0.445 507 H N 0.763 119.721 119.070 -0.187 0.000 2.640 507 H HA 0.221 4.777 4.556 0.000 0.000 0.312 507 H C -0.910 174.405 175.328 -0.020 0.000 1.110 507 H CA 0.122 56.124 56.048 -0.077 0.000 1.098 507 H CB -0.018 29.699 29.762 -0.076 0.000 1.485 507 H HN 0.071 nan 8.280 nan 0.000 0.526 508 K N -0.770 119.633 120.400 0.005 0.000 2.349 508 K HA 0.741 5.061 4.320 0.000 0.000 0.243 508 K C -0.417 176.200 176.600 0.029 0.000 1.058 508 K CA -1.159 55.143 56.287 0.026 0.000 0.871 508 K CB 1.646 34.176 32.500 0.050 0.000 1.337 508 K HN 0.082 nan 8.250 nan 0.000 0.469 509 A N 0.605 123.448 122.820 0.037 0.000 2.332 509 A HA 0.593 4.913 4.320 0.000 0.000 0.258 509 A C -0.176 177.446 177.584 0.063 0.000 1.087 509 A CA -0.185 51.876 52.037 0.039 0.000 0.802 509 A CB 0.163 19.180 19.000 0.028 0.000 1.042 509 A HN 0.696 nan 8.150 nan 0.000 0.489 510 A N 0.061 122.916 122.820 0.059 0.000 2.425 510 A HA 0.505 4.825 4.320 0.000 0.000 0.242 510 A C 0.314 177.923 177.584 0.042 0.000 1.077 510 A CA 0.330 52.402 52.037 0.058 0.000 0.781 510 A CB -0.265 18.760 19.000 0.041 0.000 1.020 510 A HN 2.013 nan 8.150 nan 0.000 0.494 511 V N 0.087 120.025 119.914 0.040 0.000 2.628 511 V HA 0.652 4.772 4.120 0.000 0.000 0.306 511 V C -0.335 175.771 176.094 0.021 0.000 1.045 511 V CA -0.795 61.522 62.300 0.028 0.000 0.905 511 V CB 1.325 33.165 31.823 0.028 0.000 0.997 511 V HN 0.937 nan 8.190 nan 0.000 0.436 512 Q N 3.957 123.767 119.800 0.015 0.000 2.368 512 Q HA 0.771 5.111 4.340 0.000 0.000 0.256 512 Q C -0.788 175.218 176.000 0.010 0.000 0.980 512 Q CA -0.487 55.324 55.803 0.013 0.000 0.887 512 Q CB 1.169 29.913 28.738 0.011 0.000 1.221 512 Q HN 0.945 nan 8.270 nan 0.000 0.458 513 I N -0.564 120.011 120.570 0.009 0.000 3.195 513 I HA 0.548 4.718 4.170 0.000 0.000 0.313 513 I C -1.239 174.877 176.117 -0.001 0.000 1.237 513 I CA -1.587 59.713 61.300 -0.000 0.000 0.963 513 I CB 1.798 39.791 38.000 -0.012 0.000 1.278 513 I HN 0.316 nan 8.210 nan 0.000 0.460 514 K N 2.562 122.952 120.400 -0.016 0.000 2.412 514 K HA 0.498 4.818 4.320 0.000 0.000 0.284 514 K C 0.064 176.636 176.600 -0.048 0.000 1.046 514 K CA 0.043 56.314 56.287 -0.027 0.000 0.999 514 K CB 0.797 33.265 32.500 -0.052 0.000 0.941 514 K HN 0.781 nan 8.250 nan 0.000 0.474 515 A N 7.181 129.983 122.820 -0.031 0.000 2.545 515 A HA 0.168 4.488 4.320 0.000 0.000 0.253 515 A C -2.060 175.465 177.584 -0.099 0.000 1.074 515 A CA -1.004 51.008 52.037 -0.041 0.000 0.760 515 A CB -0.533 18.465 19.000 -0.003 0.000 1.005 515 A HN 0.675 nan 8.150 nan 0.000 0.506 516 P HA 0.256 nan 4.420 nan 0.000 0.274 516 P C -2.752 174.407 177.300 -0.235 0.000 1.246 516 P CA -1.674 61.311 63.100 -0.192 0.000 0.795 516 P CB -0.377 31.225 31.700 -0.164 0.000 1.006 517 P HA 0.092 nan 4.420 nan 0.000 0.264 517 P C -0.439 176.792 177.300 -0.115 0.000 1.183 517 P CA 0.770 63.430 63.100 -0.734 0.000 0.763 517 P CB 0.199 30.750 31.700 -1.916 0.000 0.807 518 L N 3.706 125.133 121.223 0.339 0.000 2.346 518 L HA 0.455 4.795 4.340 0.000 0.000 0.276 518 L C -0.325 176.906 176.870 0.601 0.000 1.006 518 L CA -0.512 54.582 54.840 0.422 0.000 0.817 518 L CB 1.165 43.334 42.059 0.183 0.000 1.272 518 L HN 0.183 nan 8.230 nan 0.000 0.421 519 L N 3.902 125.350 121.223 0.375 0.000 2.334 519 L HA 0.746 5.086 4.340 0.000 0.000 0.276 519 L C -1.044 175.919 176.870 0.154 0.000 1.014 519 L CA -0.953 54.029 54.840 0.236 0.000 0.815 519 L CB 2.112 44.270 42.059 0.165 0.000 1.268 519 L HN 0.246 nan 8.230 nan 0.000 0.428 520 V N 0.269 120.284 119.914 0.168 0.000 2.760 520 V HA 0.503 4.623 4.120 0.000 0.000 0.309 520 V C -0.085 176.114 176.094 0.175 0.000 1.077 520 V CA -0.634 61.720 62.300 0.090 0.000 0.910 520 V CB 2.228 34.049 31.823 -0.004 0.000 1.008 520 V HN 0.881 nan 8.190 nan 0.000 0.424 521 T N 0.402 115.022 114.554 0.109 0.000 2.888 521 T HA 0.857 5.207 4.350 0.000 0.000 0.284 521 T C -0.406 174.358 174.700 0.108 0.000 1.017 521 T CA -0.689 61.489 62.100 0.130 0.000 1.022 521 T CB 1.837 70.756 68.868 0.086 0.000 1.013 521 T HN 0.875 nan 8.240 nan 0.000 0.465 522 S N 0.573 116.364 115.700 0.152 0.000 2.580 522 S HA 0.318 4.788 4.470 0.000 0.000 0.281 522 S C -0.145 174.549 174.600 0.156 0.000 1.129 522 S CA -0.831 57.477 58.200 0.179 0.000 0.862 522 S CB 0.995 64.434 63.200 0.398 0.000 1.090 522 S HN 0.850 nan 8.310 nan 0.000 0.451 523 N N 1.525 120.302 118.700 0.129 0.000 2.463 523 N HA 0.255 4.995 4.740 0.000 0.000 0.181 523 N C -0.204 175.358 175.510 0.087 0.000 1.078 523 N CA 0.461 53.572 53.050 0.101 0.000 0.902 523 N CB 0.116 38.657 38.487 0.089 0.000 0.970 523 N HN 0.471 nan 8.380 nan 0.000 0.451 524 I N 0.814 121.448 120.570 0.107 0.000 2.315 524 I HA 0.047 4.217 4.170 0.000 0.000 0.291 524 I C -0.329 175.747 176.117 -0.069 0.000 1.006 524 I CA -0.584 60.723 61.300 0.012 0.000 1.265 524 I CB 0.956 38.899 38.000 -0.096 0.000 1.387 524 I HN -0.065 nan 8.210 nan 0.000 0.475 525 D N 6.146 126.502 120.400 -0.074 0.000 2.374 525 D HA 0.101 4.741 4.640 0.000 0.000 0.240 525 D C 1.077 177.260 176.300 -0.196 0.000 1.229 525 D CA -0.285 53.639 54.000 -0.127 0.000 0.895 525 D CB 1.239 41.997 40.800 -0.070 0.000 1.046 525 D HN 0.361 nan 8.370 nan 0.000 0.498 526 V N 2.197 121.877 119.914 -0.391 0.000 2.548 526 V HA -0.166 3.954 4.120 0.000 0.000 0.249 526 V C 1.841 177.882 176.094 -0.089 0.000 1.055 526 V CA 0.951 63.020 62.300 -0.384 0.000 1.065 526 V CB -0.561 30.760 31.823 -0.837 0.000 0.681 526 V HN 0.434 nan 8.190 nan 0.000 0.462 527 Q N 1.004 120.669 119.800 -0.224 0.000 2.224 527 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 527 Q C 2.342 178.070 176.000 -0.453 0.000 0.970 527 Q CA 1.869 57.402 55.803 -0.451 0.000 0.865 527 Q CB -0.316 28.218 28.738 -0.340 0.000 0.922 527 Q HN 0.781 nan 8.270 nan 0.000 0.445 528 A N 0.745 123.449 122.820 -0.193 0.000 2.081 528 A HA -0.022 4.298 4.320 0.000 0.000 0.214 528 A C 0.718 178.293 177.584 -0.014 0.000 1.158 528 A CA 0.232 52.203 52.037 -0.110 0.000 0.724 528 A CB 0.243 19.202 19.000 -0.068 0.000 0.826 528 A HN 0.077 nan 8.150 nan 0.000 0.463 529 E N 1.054 121.303 120.200 0.082 0.000 2.229 529 E HA 0.189 4.539 4.350 0.000 0.000 0.283 529 E C -0.552 176.136 176.600 0.146 0.000 1.030 529 E CA -0.220 56.248 56.400 0.113 0.000 0.836 529 E CB 0.959 30.764 29.700 0.175 0.000 1.068 529 E HN 0.327 nan 8.360 nan 0.000 0.401 530 D N 1.862 122.282 120.400 0.033 0.000 2.219 530 D HA -0.167 4.473 4.640 0.000 0.000 0.205 530 D C 1.639 177.864 176.300 -0.125 0.000 0.970 530 D CA 0.952 54.947 54.000 -0.010 0.000 0.851 530 D CB -0.061 40.716 40.800 -0.037 0.000 0.943 530 D HN 0.460 nan 8.370 nan 0.000 0.488 531 R N -0.363 120.016 120.500 -0.202 0.000 2.307 531 R HA 0.019 4.359 4.340 0.000 0.000 0.199 531 R C 0.593 176.646 176.300 -0.411 0.000 1.000 531 R CA 0.630 56.536 56.100 -0.324 0.000 1.023 531 R CB -0.477 29.578 30.300 -0.408 0.000 0.908 531 R HN 0.248 nan 8.270 nan 0.000 0.473 532 Y N 0.519 120.777 120.300 -0.071 0.000 2.720 532 Y HA 0.161 4.711 4.550 0.000 0.000 0.277 532 Y C 1.431 177.080 175.900 -0.419 0.000 1.144 532 Y CA -0.921 57.110 58.100 -0.115 0.000 1.221 532 Y CB 0.644 39.048 38.460 -0.093 0.000 1.163 532 Y HN -0.008 nan 8.280 nan 0.000 0.537 533 L N 0.054 120.974 121.223 -0.505 0.000 2.054 533 L HA -0.329 4.011 4.340 0.000 0.000 0.220 533 L C 1.413 177.791 176.870 -0.819 0.000 1.081 533 L CA 2.260 56.511 54.840 -0.981 0.000 0.780 533 L CB -0.695 40.917 42.059 -0.746 0.000 0.893 533 L HN 0.353 nan 8.230 nan 0.000 0.438 534 Y N -1.258 118.904 120.300 -0.230 0.000 2.578 534 Y HA 0.006 4.556 4.550 0.000 0.000 0.297 534 Y C 1.983 177.858 175.900 -0.041 0.000 1.176 534 Y CA 0.238 58.280 58.100 -0.097 0.000 1.315 534 Y CB -0.122 38.319 38.460 -0.031 0.000 1.031 534 Y HN 0.223 nan 8.280 nan 0.000 0.524 535 L N -1.684 119.563 121.223 0.041 0.000 2.477 535 L HA -0.017 4.323 4.340 0.000 0.000 0.220 535 L C 1.793 178.718 176.870 0.091 0.000 1.106 535 L CA 0.333 55.224 54.840 0.085 0.000 0.851 535 L CB -0.382 41.719 42.059 0.070 0.000 0.994 535 L HN 0.380 nan 8.230 nan 0.000 0.462 536 H N -0.007 119.057 119.070 -0.010 0.000 2.319 536 H HA -0.183 4.373 4.556 0.000 0.000 0.297 536 H C 2.499 177.809 175.328 -0.030 0.000 1.097 536 H CA 1.567 57.585 56.048 -0.050 0.000 1.285 536 H CB 0.116 29.838 29.762 -0.066 0.000 1.368 536 H HN 0.396 nan 8.280 nan 0.000 0.495 537 S N 1.118 116.895 115.700 0.128 0.000 2.453 537 S HA -0.091 4.379 4.470 0.000 0.000 0.231 537 S C 1.794 176.436 174.600 0.070 0.000 1.005 537 S CA 0.732 58.981 58.200 0.082 0.000 0.949 537 S CB -0.086 63.164 63.200 0.082 0.000 0.774 537 S HN 0.505 nan 8.310 nan 0.000 0.510 538 R N 0.614 121.163 120.500 0.083 0.000 2.312 538 R HA 0.369 4.709 4.340 0.000 0.000 0.205 538 R C -0.539 175.806 176.300 0.075 0.000 0.904 538 R CA -0.018 56.130 56.100 0.080 0.000 1.052 538 R CB -0.002 30.357 30.300 0.098 0.000 1.014 538 R HN 0.281 nan 8.270 nan 0.000 0.503 539 V N 2.112 122.058 119.914 0.054 0.000 2.407 539 V HA 0.201 4.321 4.120 0.000 0.000 0.291 539 V C -0.529 175.549 176.094 -0.027 0.000 1.018 539 V CA -0.784 61.538 62.300 0.036 0.000 0.842 539 V CB 1.632 33.472 31.823 0.027 0.000 0.996 539 V HN 0.143 nan 8.190 nan 0.000 0.426 540 Q N 2.388 122.168 119.800 -0.034 0.000 2.294 540 Q HA 0.431 4.771 4.340 0.000 0.000 0.257 540 Q C -0.175 175.679 176.000 -0.244 0.000 0.955 540 Q CA -0.059 55.655 55.803 -0.148 0.000 0.936 540 Q CB 1.354 30.023 28.738 -0.114 0.000 1.188 540 Q HN 0.758 nan 8.270 nan 0.000 0.420 541 T N 3.366 117.709 114.554 -0.351 0.000 2.795 541 T HA 0.450 4.800 4.350 0.000 0.000 0.282 541 T C -0.798 173.567 174.700 -0.559 0.000 0.980 541 T CA -0.324 61.571 62.100 -0.343 0.000 1.012 541 T CB 0.324 69.049 68.868 -0.239 0.000 0.936 541 T HN 0.262 nan 8.240 nan 0.000 0.457 542 F N 2.341 122.045 119.950 -0.411 0.000 2.402 542 F HA 0.453 4.980 4.527 0.000 0.000 0.355 542 F C 0.878 176.531 175.800 -0.245 0.000 1.123 542 F CA -1.068 56.745 58.000 -0.312 0.000 1.021 542 F CB 1.145 39.849 39.000 -0.494 0.000 1.160 542 F HN 0.220 nan 8.300 nan 0.000 0.451 543 R N 3.231 123.782 120.500 0.085 0.000 2.210 543 R HA 0.322 4.662 4.340 0.000 0.000 0.338 543 R C -1.298 175.216 176.300 0.356 0.000 1.062 543 R CA -0.290 55.878 56.100 0.114 0.000 0.902 543 R CB 0.352 30.683 30.300 0.052 0.000 1.050 543 R HN 0.313 nan 8.270 nan 0.000 0.461 544 F N 2.843 122.828 119.950 0.059 0.000 2.334 544 F HA 0.234 4.761 4.527 0.000 0.000 0.367 544 F C 1.096 176.871 175.800 -0.043 0.000 1.115 544 F CA -0.856 57.133 58.000 -0.019 0.000 1.116 544 F CB 1.281 40.296 39.000 0.025 0.000 1.230 544 F HN 0.508 nan 8.300 nan 0.000 0.484 545 E N 0.765 120.997 120.200 0.053 0.000 2.340 545 E HA 0.027 4.377 4.350 0.000 0.000 0.198 545 E C 0.389 176.948 176.600 -0.068 0.000 0.961 545 E CA 0.292 56.688 56.400 -0.007 0.000 0.905 545 E CB 0.302 29.980 29.700 -0.038 0.000 0.884 545 E HN 0.449 nan 8.360 nan 0.000 0.491 546 Q N 1.765 121.446 119.800 -0.197 0.000 2.293 546 Q HA 0.276 4.616 4.340 0.000 0.000 0.251 546 Q C -2.268 173.720 176.000 -0.021 0.000 0.930 546 Q CA -2.354 53.302 55.803 -0.245 0.000 0.893 546 Q CB 0.138 28.417 28.738 -0.764 0.000 1.215 546 Q HN -0.045 nan 8.270 nan 0.000 0.425 547 P HA 0.019 nan 4.420 nan 0.000 0.267 547 P C -0.038 177.418 177.300 0.261 0.000 1.200 547 P CA 0.140 63.330 63.100 0.149 0.000 0.772 547 P CB 0.638 32.416 31.700 0.132 0.000 0.855 548 C N 0.554 119.978 119.300 0.206 0.000 3.757 548 C HA 0.227 4.687 4.460 0.000 0.000 0.358 548 C C 0.534 175.622 174.990 0.162 0.000 1.484 548 C CA 0.620 59.779 59.018 0.235 0.000 1.862 548 C CB -0.130 27.752 27.740 0.236 0.000 2.654 548 C HN 0.604 nan 8.230 nan 0.000 0.699 552 S N -0.457 115.248 115.700 0.008 0.000 2.362 552 S HA 0.223 4.693 4.470 0.000 0.000 0.221 552 S C 1.446 176.046 174.600 -0.001 0.000 1.032 552 S CA 1.639 59.840 58.200 0.003 0.000 0.973 552 S CB 0.810 64.009 63.200 -0.002 0.000 0.849 552 S HN 0.577 nan 8.310 nan 0.000 0.465 553 G N 0.180 108.977 108.800 -0.005 0.000 4.248 553 G HA2 0.009 3.969 3.960 0.000 0.000 0.218 553 G HA3 0.009 3.969 3.960 0.000 0.000 0.218 553 G C -0.278 174.610 174.900 -0.020 0.000 0.790 553 G CA -0.272 44.822 45.100 -0.010 0.000 0.844 553 G HN 0.435 nan 8.290 nan 0.000 0.588 554 E N 1.496 121.682 120.200 -0.023 0.000 2.406 554 E HA 0.079 4.429 4.350 0.000 0.000 0.247 554 E C -0.327 176.250 176.600 -0.039 0.000 1.160 554 E CA 0.205 56.580 56.400 -0.042 0.000 0.950 554 E CB 0.163 29.837 29.700 -0.042 0.000 0.993 554 E HN 0.333 nan 8.360 nan 0.000 0.472 555 Q N 6.213 125.980 119.800 -0.055 0.000 2.506 555 Q HA 0.204 4.544 4.340 0.000 0.000 0.242 555 Q C -2.008 173.922 176.000 -0.116 0.000 1.060 555 Q CA -1.879 53.896 55.803 -0.047 0.000 0.826 555 Q CB 1.241 29.960 28.738 -0.032 0.000 1.169 555 Q HN 0.482 nan 8.270 nan 0.000 0.521 556 P HA 0.055 nan 4.420 nan 0.000 0.227 556 P C -0.454 176.475 177.300 -0.617 0.000 1.161 556 P CA 0.600 63.429 63.100 -0.452 0.000 0.788 556 P CB 0.221 31.527 31.700 -0.657 0.000 0.822 557 F N 0.809 120.660 119.950 -0.165 0.000 2.332 557 F HA 0.433 4.960 4.527 0.000 0.000 0.368 557 F C 0.597 176.238 175.800 -0.265 0.000 1.110 557 F CA -0.672 57.203 58.000 -0.208 0.000 1.087 557 F CB 0.606 39.515 39.000 -0.152 0.000 1.235 557 F HN -0.225 nan 8.300 nan 0.000 0.470 558 N N 4.703 123.327 118.700 -0.127 0.000 2.558 558 N HA 0.299 5.039 4.740 0.000 0.000 0.285 558 N C -1.361 174.053 175.510 -0.160 0.000 1.112 558 N CA -0.285 52.678 53.050 -0.146 0.000 0.857 558 N CB 1.140 39.557 38.487 -0.117 0.000 1.376 558 N HN 0.335 nan 8.380 nan 0.000 0.526 559 I N 2.576 123.031 120.570 -0.192 0.000 2.325 559 I HA 0.203 4.373 4.170 0.000 0.000 0.291 559 I C 1.382 177.451 176.117 -0.080 0.000 1.019 559 I CA -0.374 60.801 61.300 -0.209 0.000 1.302 559 I CB 0.737 38.542 38.000 -0.324 0.000 1.401 559 I HN 0.414 nan 8.210 nan 0.000 0.485 560 T N 0.715 115.233 114.554 -0.060 0.000 2.897 560 T HA 0.244 4.594 4.350 0.000 0.000 0.278 560 T C 0.838 175.650 174.700 0.187 0.000 0.981 560 T CA -0.553 61.577 62.100 0.049 0.000 0.973 560 T CB 1.786 70.671 68.868 0.030 0.000 1.092 560 T HN 0.445 nan 8.240 nan 0.000 0.543 561 D N 0.682 121.260 120.400 0.297 0.000 2.123 561 D HA -0.041 4.599 4.640 0.000 0.000 0.196 561 D C 2.336 178.847 176.300 0.353 0.000 0.992 561 D CA 1.808 56.097 54.000 0.483 0.000 0.833 561 D CB -0.822 40.271 40.800 0.489 0.000 0.954 561 D HN 0.742 nan 8.370 nan 0.000 0.455 562 A N 0.959 123.913 122.820 0.224 0.000 2.019 562 A HA -0.187 4.133 4.320 0.000 0.000 0.219 562 A C 1.787 179.443 177.584 0.120 0.000 1.164 562 A CA 1.538 53.678 52.037 0.171 0.000 0.644 562 A CB -0.314 18.756 19.000 0.116 0.000 0.805 562 A HN 0.123 nan 8.150 nan 0.000 0.449 563 D N -1.080 119.342 120.400 0.037 0.000 2.097 563 D HA -0.179 4.461 4.640 0.000 0.000 0.197 563 D C 1.734 177.999 176.300 -0.058 0.000 0.984 563 D CA 1.246 55.205 54.000 -0.068 0.000 0.826 563 D CB -0.285 40.366 40.800 -0.249 0.000 0.973 563 D HN 0.772 nan 8.370 nan 0.000 0.460 564 W N 1.909 123.174 121.300 -0.059 0.000 2.381 564 W HA -0.075 4.585 4.660 0.000 0.000 0.301 564 W C 2.629 179.076 176.519 -0.121 0.000 1.205 564 W CA 0.394 57.599 57.345 -0.233 0.000 1.285 564 W CB -0.122 28.843 29.460 -0.826 0.000 1.133 564 W HN -0.091 nan 8.180 nan 0.000 0.521 565 K N 0.440 120.904 120.400 0.107 0.000 2.020 565 K HA -0.278 4.042 4.320 0.000 0.000 0.212 565 K C 2.347 179.152 176.600 0.341 0.000 1.050 565 K CA 1.985 58.471 56.287 0.332 0.000 0.929 565 K CB -0.657 32.053 32.500 0.352 0.000 0.714 565 K HN 0.054 nan 8.250 nan 0.000 0.443 566 S N -0.043 115.825 115.700 0.280 0.000 2.370 566 S HA -0.213 4.257 4.470 0.000 0.000 0.226 566 S C 1.816 176.603 174.600 0.313 0.000 1.033 566 S CA 1.438 59.810 58.200 0.287 0.000 1.011 566 S CB -0.553 62.826 63.200 0.297 0.000 0.852 566 S HN 0.457 nan 8.310 nan 0.000 0.457 567 F N 1.049 121.116 119.950 0.195 0.000 2.046 567 F HA -0.055 4.472 4.527 0.000 0.000 0.297 567 F C 1.724 177.551 175.800 0.045 0.000 1.123 567 F CA 1.995 60.055 58.000 0.100 0.000 1.199 567 F CB -0.678 38.348 39.000 0.043 0.000 0.972 567 F HN 0.290 nan 8.300 nan 0.000 0.474 568 F N -0.369 119.809 119.950 0.380 0.000 2.186 568 F HA -0.154 4.373 4.527 0.000 0.000 0.299 568 F C 2.345 178.352 175.800 0.346 0.000 1.090 568 F CA 1.303 59.519 58.000 0.360 0.000 1.307 568 F CB -1.063 38.282 39.000 0.574 0.000 1.019 568 F HN -0.197 nan 8.300 nan 0.000 0.489 569 V N 0.092 120.256 119.914 0.416 0.000 2.295 569 V HA -0.315 3.805 4.120 0.000 0.000 0.246 569 V C 2.504 178.655 176.094 0.095 0.000 1.049 569 V CA 2.177 64.606 62.300 0.216 0.000 1.024 569 V CB -0.535 31.367 31.823 0.132 0.000 0.648 569 V HN 0.186 nan 8.190 nan 0.000 0.447 570 R N 0.102 120.576 120.500 -0.042 0.000 2.075 570 R HA -0.007 4.333 4.340 0.000 0.000 0.232 570 R C 1.501 177.635 176.300 -0.276 0.000 1.126 570 R CA 1.585 57.538 56.100 -0.245 0.000 0.963 570 R CB -0.237 29.712 30.300 -0.585 0.000 0.858 570 R HN 0.503 nan 8.270 nan 0.000 0.435 571 L N 0.194 121.227 121.223 -0.318 0.000 2.984 571 L HA 0.135 4.475 4.340 0.000 0.000 0.246 571 L C 1.153 177.962 176.870 -0.101 0.000 1.268 571 L CA -0.530 54.107 54.840 -0.338 0.000 1.054 571 L CB -0.036 41.617 42.059 -0.676 0.000 1.393 571 L HN 0.335 nan 8.230 nan 0.000 0.532 572 W N 1.627 122.862 121.300 -0.109 0.000 2.332 572 W HA -0.179 4.481 4.660 0.000 0.000 0.321 572 W C 1.831 178.341 176.519 -0.015 0.000 1.219 572 W CA 2.122 59.468 57.345 0.002 0.000 1.277 572 W CB -0.111 29.366 29.460 0.028 0.000 1.161 572 W HN 0.375 nan 8.180 nan 0.000 0.476 573 G N 0.758 109.650 108.800 0.153 0.000 2.514 573 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 573 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 573 G C 1.663 176.528 174.900 -0.058 0.000 1.198 573 G CA 1.024 46.151 45.100 0.044 0.000 0.780 573 G HN 0.140 nan 8.290 nan 0.000 0.565 574 R N -0.138 120.311 120.500 -0.086 0.000 2.159 574 R HA 0.026 4.366 4.340 0.000 0.000 0.237 574 R C 2.307 178.534 176.300 -0.122 0.000 1.131 574 R CA 0.708 56.742 56.100 -0.109 0.000 0.982 574 R CB -0.435 29.779 30.300 -0.143 0.000 0.868 574 R HN 0.402 nan 8.270 nan 0.000 0.453 575 L N 0.546 121.674 121.223 -0.159 0.000 2.612 575 L HA 0.042 4.382 4.340 0.000 0.000 0.230 575 L C -0.126 176.645 176.870 -0.165 0.000 1.140 575 L CA -0.159 54.590 54.840 -0.151 0.000 0.896 575 L CB -0.250 41.723 42.059 -0.143 0.000 1.065 575 L HN 0.088 nan 8.230 nan 0.000 0.447 576 D N 1.305 121.608 120.400 -0.162 0.000 2.927 576 D HA -0.191 4.449 4.640 0.000 0.000 0.236 576 D C -0.671 175.501 176.300 -0.213 0.000 1.163 576 D CA 0.779 54.695 54.000 -0.141 0.000 0.801 576 D CB -0.737 40.013 40.800 -0.083 0.000 0.975 576 D HN 0.168 nan 8.370 nan 0.000 0.413 577 L N 0.000 120.998 121.223 -0.375 0.000 2.949 577 L HA 0.000 4.340 4.340 0.000 0.000 0.249 577 L CA 0.000 54.519 54.840 -0.534 0.000 0.813 577 L CB 0.000 41.219 42.059 -1.399 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502