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_C 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 TFRFEQPCXX DATA SEQUENCE XXXXXPFNIT DADWKSFFVR LWGRLDLI 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 0.000 174.717 174.700 0.028 0.000 1.109 301 T CA 0.000 62.131 62.100 0.052 0.000 1.349 301 T CB 0.000 68.957 68.868 0.148 0.000 0.612 302 L N 4.121 125.344 121.223 0.001 0.000 2.296 302 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 302 L C 0.604 177.477 176.870 0.004 0.000 1.023 302 L CA -0.685 54.154 54.840 -0.001 0.000 0.812 302 L CB 1.371 43.421 42.059 -0.015 0.000 1.223 302 L HN 0.625 nan 8.230 nan 0.000 0.421 303 N N 1.202 119.910 118.700 0.012 0.000 2.227 303 N HA 0.019 4.759 4.740 -0.000 0.000 0.196 303 N C 0.294 175.797 175.510 -0.011 0.000 1.142 303 N CA 0.032 53.091 53.050 0.016 0.000 0.887 303 N CB 0.724 39.227 38.487 0.026 0.000 1.022 303 N HN 0.709 nan 8.380 nan 0.000 0.500 304 E N 0.608 120.797 120.200 -0.017 0.000 3.341 304 E HA 0.584 4.934 4.350 -0.000 0.000 0.310 304 E C -0.308 176.275 176.600 -0.028 0.000 0.616 304 E CA -0.636 55.746 56.400 -0.030 0.000 2.067 304 E CB 0.489 30.173 29.700 -0.025 0.000 2.001 304 E HN -0.031 nan 8.360 nan 0.000 0.503 311 F N 3.403 123.372 119.950 0.032 0.000 2.495 311 F HA 0.219 4.746 4.527 -0.000 0.000 0.365 311 F C 0.107 175.938 175.800 0.051 0.000 1.090 311 F CA 0.191 58.217 58.000 0.043 0.000 1.235 311 F CB 0.602 39.614 39.000 0.021 0.000 1.119 311 F HN 0.522 nan 8.300 nan 0.000 0.562 312 D N 5.432 125.415 120.400 -0.694 0.000 2.303 312 D HA 0.128 4.768 4.640 -0.000 0.000 0.236 312 D C 0.541 176.238 176.300 -1.006 0.000 1.068 312 D CA -0.454 53.185 54.000 -0.602 0.000 0.830 312 D CB 0.650 41.291 40.800 -0.265 0.000 1.109 312 D HN 0.437 nan 8.370 nan 0.000 0.496 313 F N 3.693 123.179 119.950 -0.774 0.000 2.075 313 F HA 0.055 4.582 4.527 -0.000 0.000 0.297 313 F C 2.131 177.802 175.800 -0.214 0.000 1.113 313 F CA 2.172 59.914 58.000 -0.431 0.000 1.218 313 F CB -0.558 38.435 39.000 -0.011 0.000 0.984 313 F HN 0.529 nan 8.300 nan 0.000 0.472 314 G N -0.748 107.978 108.800 -0.123 0.000 2.505 314 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 314 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 314 G C 1.602 176.403 174.900 -0.165 0.000 1.145 314 G CA 1.684 46.705 45.100 -0.131 0.000 0.761 314 G HN 0.436 nan 8.290 nan 0.000 0.571 315 T N 0.665 115.118 114.554 -0.168 0.000 2.777 315 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 315 T C 2.259 176.938 174.700 -0.034 0.000 1.040 315 T CA 1.427 63.483 62.100 -0.074 0.000 1.141 315 T CB -0.193 68.635 68.868 -0.067 0.000 0.868 315 T HN 0.350 nan 8.240 nan 0.000 0.444 316 M N 1.328 120.808 119.600 -0.200 0.000 2.117 316 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 316 M C 2.074 178.273 176.300 -0.168 0.000 1.065 316 M CA 1.574 56.678 55.300 -0.326 0.000 1.114 316 M CB -0.347 31.945 32.600 -0.513 0.000 1.361 316 M HN 0.089 nan 8.290 nan 0.000 0.408 317 V N 0.515 120.245 119.914 -0.306 0.000 2.295 317 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 317 V C 2.387 178.523 176.094 0.070 0.000 1.049 317 V CA 2.210 64.414 62.300 -0.160 0.000 1.024 317 V CB -1.297 30.383 31.823 -0.238 0.000 0.648 317 V HN 0.560 nan 8.190 nan 0.000 0.447 318 Q N -0.246 119.586 119.800 0.053 0.000 2.062 318 Q HA -0.299 4.041 4.340 -0.000 0.000 0.209 318 Q C 1.887 178.022 176.000 0.225 0.000 0.996 318 Q CA 2.913 58.784 55.803 0.113 0.000 0.859 318 Q CB -0.710 28.072 28.738 0.073 0.000 0.920 318 Q HN 0.737 nan 8.270 nan 0.000 0.415 319 W N 0.209 121.543 121.300 0.057 0.000 2.332 319 W HA -0.248 4.412 4.660 -0.000 0.000 0.321 319 W C 2.168 178.759 176.519 0.120 0.000 1.219 319 W CA 2.911 60.331 57.345 0.125 0.000 1.277 319 W CB -0.943 28.609 29.460 0.153 0.000 1.161 319 W HN 0.219 nan 8.180 nan 0.000 0.476 320 A N -0.337 122.566 122.820 0.138 0.000 1.892 320 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 320 A C 1.965 179.459 177.584 -0.150 0.000 1.188 320 A CA 1.959 53.910 52.037 -0.143 0.000 0.631 320 A CB -1.836 17.251 19.000 0.145 0.000 0.822 320 A HN 0.694 nan 8.150 nan 0.000 0.447 321 Y N 1.201 121.453 120.300 -0.080 0.000 2.097 321 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 321 Y C 2.001 177.804 175.900 -0.162 0.000 1.152 321 Y CA 2.253 60.313 58.100 -0.066 0.000 1.136 321 Y CB -0.277 38.184 38.460 0.003 0.000 0.975 321 Y HN 0.374 nan 8.280 nan 0.000 0.498 322 D N -0.653 119.655 120.400 -0.155 0.000 2.116 322 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 322 D C 1.834 177.800 176.300 -0.557 0.000 0.998 322 D CA 2.010 55.824 54.000 -0.311 0.000 0.836 322 D CB -0.701 40.017 40.800 -0.138 0.000 0.951 322 D HN 0.606 nan 8.370 nan 0.000 0.449 323 H N 0.637 119.234 119.070 -0.788 0.000 2.556 323 H HA 0.051 4.607 4.556 -0.000 0.000 0.268 323 H C 0.431 175.180 175.328 -0.965 0.000 0.996 323 H CA 0.434 55.827 56.048 -1.092 0.000 1.157 323 H CB 0.428 28.992 29.762 -1.995 0.000 1.355 323 H HN -0.000 nan 8.280 nan 0.000 0.597 324 K N -0.366 119.694 120.400 -0.566 0.000 3.088 324 K HA -0.235 4.085 4.320 -0.000 0.000 0.273 324 K C -0.720 175.797 176.600 -0.139 0.000 1.111 324 K CA 0.600 56.680 56.287 -0.345 0.000 0.803 324 K CB -2.679 29.654 32.500 -0.279 0.000 1.226 324 K HN 0.570 nan 8.250 nan 0.000 0.485 325 Y N 0.003 120.196 120.300 -0.178 0.000 2.531 325 Y HA 0.215 4.765 4.550 -0.000 0.000 0.347 325 Y C 1.568 177.431 175.900 -0.062 0.000 1.024 325 Y CA -0.166 57.855 58.100 -0.131 0.000 1.306 325 Y CB 0.761 39.089 38.460 -0.221 0.000 1.149 325 Y HN 0.209 nan 8.280 nan 0.000 0.527 326 A N 2.944 125.842 122.820 0.131 0.000 2.382 326 A HA 0.103 4.423 4.320 -0.000 0.000 0.228 326 A C 0.212 177.833 177.584 0.060 0.000 1.217 326 A CA -0.252 51.831 52.037 0.076 0.000 0.923 326 A CB 0.084 19.113 19.000 0.047 0.000 0.979 326 A HN 0.794 nan 8.150 nan 0.000 0.515 327 E N -0.254 119.984 120.200 0.063 0.000 2.199 327 E HA 0.458 4.808 4.350 -0.000 0.000 0.269 327 E C -0.195 176.433 176.600 0.046 0.000 0.899 327 E CA -0.632 55.793 56.400 0.041 0.000 0.772 327 E CB 1.102 30.816 29.700 0.024 0.000 1.155 327 E HN 0.209 nan 8.360 nan 0.000 0.408 328 E N 1.772 121.999 120.200 0.044 0.000 2.108 328 E HA -0.313 4.037 4.350 -0.000 0.000 0.203 328 E C 1.723 178.365 176.600 0.070 0.000 1.022 328 E CA 2.398 58.835 56.400 0.062 0.000 0.823 328 E CB -0.158 29.571 29.700 0.048 0.000 0.744 328 E HN 0.747 nan 8.360 nan 0.000 0.456 329 S N 1.265 116.991 115.700 0.044 0.000 2.348 329 S HA -0.236 4.234 4.470 -0.000 0.000 0.221 329 S C 1.972 176.609 174.600 0.063 0.000 1.033 329 S CA 1.444 59.669 58.200 0.042 0.000 1.010 329 S CB -0.314 62.884 63.200 -0.003 0.000 0.891 329 S HN 0.134 nan 8.310 nan 0.000 0.442 330 K N 1.385 121.798 120.400 0.021 0.000 2.009 330 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 330 K C 2.122 178.731 176.600 0.015 0.000 1.049 330 K CA 1.769 58.040 56.287 -0.027 0.000 0.929 330 K CB -0.557 31.856 32.500 -0.145 0.000 0.714 330 K HN 0.445 nan 8.250 nan 0.000 0.440 331 I N 0.950 121.566 120.570 0.078 0.000 2.113 331 I HA -0.369 3.801 4.170 -0.000 0.000 0.242 331 I C 2.517 178.757 176.117 0.204 0.000 1.064 331 I CA 1.536 62.978 61.300 0.237 0.000 1.320 331 I CB -0.579 37.543 38.000 0.204 0.000 1.028 331 I HN 0.356 nan 8.210 nan 0.000 0.406 332 A N 0.117 123.030 122.820 0.155 0.000 1.873 332 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 332 A C 2.325 180.031 177.584 0.203 0.000 1.193 332 A CA 2.138 54.282 52.037 0.178 0.000 0.629 332 A CB -1.238 17.891 19.000 0.215 0.000 0.826 332 A HN 0.542 nan 8.150 nan 0.000 0.447 333 Y N 0.344 120.686 120.300 0.069 0.000 2.114 333 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 333 Y C 2.376 178.305 175.900 0.049 0.000 1.143 333 Y CA 2.319 60.448 58.100 0.048 0.000 1.135 333 Y CB -0.437 38.032 38.460 0.014 0.000 0.980 333 Y HN 0.379 nan 8.280 nan 0.000 0.499 334 E N -0.855 119.382 120.200 0.062 0.000 2.110 334 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 334 E C 1.995 178.629 176.600 0.058 0.000 0.988 334 E CA 1.369 57.797 56.400 0.048 0.000 0.804 334 E CB -0.713 29.071 29.700 0.140 0.000 0.745 334 E HN 0.605 nan 8.360 nan 0.000 0.458 335 Y N 0.050 120.193 120.300 -0.261 0.000 2.200 335 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 335 Y C 2.088 177.717 175.900 -0.452 0.000 1.137 335 Y CA 1.338 58.969 58.100 -0.782 0.000 1.163 335 Y CB -0.631 37.206 38.460 -1.039 0.000 0.988 335 Y HN 0.108 nan 8.280 nan 0.000 0.518 336 A N -0.307 122.412 122.820 -0.169 0.000 2.024 336 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 336 A C 2.265 179.729 177.584 -0.200 0.000 1.164 336 A CA 1.669 53.649 52.037 -0.095 0.000 0.643 336 A CB -0.986 18.033 19.000 0.032 0.000 0.806 336 A HN 0.528 nan 8.150 nan 0.000 0.451 337 L N -1.056 120.002 121.223 -0.275 0.000 2.044 337 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 337 L C 3.014 179.753 176.870 -0.218 0.000 1.075 337 L CA 0.917 55.609 54.840 -0.247 0.000 0.747 337 L CB -0.551 41.341 42.059 -0.278 0.000 0.903 337 L HN 0.391 nan 8.230 nan 0.000 0.435 338 A N 0.220 122.866 122.820 -0.290 0.000 2.139 338 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 338 A C 2.434 179.813 177.584 -0.342 0.000 1.159 338 A CA 1.537 53.376 52.037 -0.330 0.000 0.662 338 A CB -0.664 17.995 19.000 -0.568 0.000 0.796 338 A HN 0.445 nan 8.150 nan 0.000 0.463 339 A N -0.512 122.107 122.820 -0.335 0.000 2.076 339 A HA 0.081 4.401 4.320 -0.000 0.000 0.220 339 A C 2.295 179.792 177.584 -0.145 0.000 1.160 339 A CA 1.794 53.688 52.037 -0.239 0.000 0.653 339 A CB -1.153 17.749 19.000 -0.164 0.000 0.801 339 A HN 0.743 nan 8.150 nan 0.000 0.455 340 G N -0.509 108.218 108.800 -0.121 0.000 2.408 340 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 340 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 340 G C 1.287 176.147 174.900 -0.067 0.000 1.150 340 G CA 1.513 46.566 45.100 -0.077 0.000 0.776 340 G HN 1.140 nan 8.290 nan 0.000 0.542 341 S N -1.073 114.579 115.700 -0.080 0.000 2.902 341 S HA 0.368 4.838 4.470 -0.000 0.000 0.250 341 S C -0.880 173.675 174.600 -0.074 0.000 1.046 341 S CA -0.451 57.714 58.200 -0.058 0.000 1.069 341 S CB 0.767 63.947 63.200 -0.034 0.000 0.967 341 S HN 0.062 nan 8.310 nan 0.000 0.530 342 D N 1.333 121.664 120.400 -0.116 0.000 2.616 342 D HA 0.325 4.965 4.640 -0.000 0.000 0.238 342 D C 0.963 177.191 176.300 -0.119 0.000 1.354 342 D CA -0.111 53.808 54.000 -0.136 0.000 0.970 342 D CB 2.074 42.725 40.800 -0.248 0.000 1.369 342 D HN 0.114 nan 8.370 nan 0.000 0.585 343 S N 3.189 118.854 115.700 -0.058 0.000 2.402 343 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 343 S C 1.573 176.181 174.600 0.015 0.000 1.021 343 S CA 0.955 59.142 58.200 -0.020 0.000 0.974 343 S CB -0.094 63.105 63.200 -0.002 0.000 0.800 343 S HN 0.459 nan 8.310 nan 0.000 0.484 344 N N 2.205 120.913 118.700 0.013 0.000 2.270 344 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 344 N C 1.733 177.355 175.510 0.186 0.000 1.016 344 N CA 1.250 54.373 53.050 0.121 0.000 0.870 344 N CB -0.616 37.928 38.487 0.095 0.000 0.979 344 N HN 0.506 nan 8.380 nan 0.000 0.431 345 A N 0.345 123.056 122.820 -0.181 0.000 1.929 345 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 345 A C 2.237 179.782 177.584 -0.066 0.000 1.176 345 A CA 1.020 52.778 52.037 -0.465 0.000 0.628 345 A CB -0.526 17.881 19.000 -0.988 0.000 0.816 345 A HN 0.309 nan 8.150 nan 0.000 0.444 346 R N -0.418 120.050 120.500 -0.052 0.000 2.073 346 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 346 R C 2.333 178.666 176.300 0.056 0.000 1.134 346 R CA 1.452 57.550 56.100 -0.003 0.000 0.952 346 R CB -0.381 29.908 30.300 -0.018 0.000 0.850 346 R HN 0.455 nan 8.270 nan 0.000 0.433 347 A N 0.132 123.023 122.820 0.117 0.000 1.972 347 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 347 A C 1.944 179.596 177.584 0.113 0.000 1.169 347 A CA 1.210 53.338 52.037 0.150 0.000 0.635 347 A CB -0.740 18.402 19.000 0.236 0.000 0.810 347 A HN 0.554 nan 8.150 nan 0.000 0.446 348 F N 0.651 120.595 119.950 -0.010 0.000 2.134 348 F HA -0.115 4.411 4.527 -0.000 0.000 0.299 348 F C 1.609 177.278 175.800 -0.220 0.000 1.097 348 F CA 1.725 59.522 58.000 -0.339 0.000 1.264 348 F CB -0.198 38.754 39.000 -0.079 0.000 1.001 348 F HN 0.130 nan 8.300 nan 0.000 0.479 349 L N -0.132 120.981 121.223 -0.183 0.000 2.478 349 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 349 L C 2.450 179.197 176.870 -0.206 0.000 1.140 349 L CA 0.620 55.309 54.840 -0.251 0.000 0.842 349 L CB -0.871 41.158 42.059 -0.051 0.000 0.953 349 L HN 0.266 nan 8.230 nan 0.000 0.452 350 A N -0.439 122.287 122.820 -0.157 0.000 2.081 350 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 350 A C 1.338 178.846 177.584 -0.126 0.000 1.158 350 A CA 0.640 52.614 52.037 -0.105 0.000 0.724 350 A CB -0.476 18.498 19.000 -0.043 0.000 0.826 350 A HN 0.383 nan 8.150 nan 0.000 0.463 351 T N -1.452 112.982 114.554 -0.200 0.000 2.913 351 T HA 0.197 4.546 4.350 -0.000 0.000 0.297 351 T C 0.381 174.980 174.700 -0.168 0.000 1.029 351 T CA -0.448 61.553 62.100 -0.163 0.000 1.104 351 T CB 0.667 69.416 68.868 -0.198 0.000 0.964 351 T HN 0.258 nan 8.240 nan 0.000 0.532 352 N N 0.914 119.558 118.700 -0.094 0.000 2.398 352 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 352 N C 0.792 176.248 175.510 -0.090 0.000 1.122 352 N CA 0.187 53.183 53.050 -0.089 0.000 0.866 352 N CB 0.294 38.747 38.487 -0.058 0.000 0.970 352 N HN 0.784 nan 8.380 nan 0.000 0.462 353 S N -0.498 115.154 115.700 -0.079 0.000 2.663 353 S HA 0.064 4.534 4.470 -0.000 0.000 0.243 353 S C 1.437 175.962 174.600 -0.126 0.000 1.009 353 S CA -0.535 57.594 58.200 -0.119 0.000 0.988 353 S CB 0.222 63.341 63.200 -0.136 0.000 0.896 353 S HN 0.231 nan 8.310 nan 0.000 0.502 354 Q N 2.088 121.815 119.800 -0.121 0.000 2.152 354 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 354 Q C 2.212 178.224 176.000 0.020 0.000 0.985 354 Q CA 1.611 57.303 55.803 -0.185 0.000 0.863 354 Q CB -0.910 27.367 28.738 -0.768 0.000 0.904 354 Q HN 0.638 nan 8.270 nan 0.000 0.422 355 A N 2.698 125.493 122.820 -0.042 0.000 1.873 355 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 355 A C 2.187 179.774 177.584 0.005 0.000 1.193 355 A CA 2.303 54.340 52.037 0.000 0.000 0.629 355 A CB -0.594 18.384 19.000 -0.037 0.000 0.826 355 A HN 0.515 nan 8.150 nan 0.000 0.447 356 K N -1.440 118.903 120.400 -0.096 0.000 2.288 356 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 356 K C 1.687 178.245 176.600 -0.070 0.000 1.048 356 K CA 1.577 57.789 56.287 -0.125 0.000 0.956 356 K CB -0.441 31.934 32.500 -0.207 0.000 0.746 356 K HN 0.591 nan 8.250 nan 0.000 0.461 357 H N 0.364 119.523 119.070 0.149 0.000 2.357 357 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 357 H C 2.154 177.717 175.328 0.393 0.000 1.082 357 H CA 1.659 57.912 56.048 0.342 0.000 1.342 357 H CB -0.180 29.837 29.762 0.425 0.000 1.389 357 H HN 0.054 nan 8.280 nan 0.000 0.511 358 V N 1.516 121.681 119.914 0.419 0.000 2.332 358 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 358 V C 2.657 178.871 176.094 0.199 0.000 1.055 358 V CA 1.966 64.432 62.300 0.277 0.000 1.038 358 V CB -0.436 31.536 31.823 0.248 0.000 0.651 358 V HN 0.346 nan 8.190 nan 0.000 0.450 359 K N 0.006 120.497 120.400 0.151 0.000 2.002 359 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 359 K C 1.878 178.544 176.600 0.111 0.000 1.048 359 K CA 2.154 58.493 56.287 0.086 0.000 0.930 359 K CB -0.296 32.221 32.500 0.028 0.000 0.714 359 K HN 0.414 nan 8.250 nan 0.000 0.438 360 D N 0.580 121.079 120.400 0.165 0.000 2.144 360 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 360 D C 2.005 178.563 176.300 0.431 0.000 0.984 360 D CA 0.941 55.074 54.000 0.221 0.000 0.834 360 D CB -0.675 40.166 40.800 0.068 0.000 0.955 360 D HN 0.304 nan 8.370 nan 0.000 0.465 361 C N 1.015 120.615 119.300 0.500 0.000 2.413 361 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 361 C C 2.886 177.950 174.990 0.123 0.000 1.228 361 C CA 1.556 60.719 59.018 0.242 0.000 1.731 361 C CB -1.097 26.706 27.740 0.105 0.000 2.042 361 C HN 0.351 nan 8.230 nan 0.000 0.468 362 A N 0.066 122.950 122.820 0.108 0.000 1.892 362 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 362 A C 2.275 179.845 177.584 -0.024 0.000 1.188 362 A CA 2.964 55.030 52.037 0.048 0.000 0.631 362 A CB -1.508 17.517 19.000 0.042 0.000 0.822 362 A HN 0.687 nan 8.150 nan 0.000 0.447 363 T N -0.564 113.965 114.554 -0.043 0.000 2.635 363 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 363 T C 1.906 176.400 174.700 -0.342 0.000 1.040 363 T CA 2.060 64.038 62.100 -0.204 0.000 1.156 363 T CB -0.315 68.480 68.868 -0.122 0.000 0.863 363 T HN 0.342 nan 8.240 nan 0.000 0.430 364 M N 0.845 120.383 119.600 -0.104 0.000 2.117 364 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 364 M C 2.231 178.366 176.300 -0.276 0.000 1.065 364 M CA 1.091 56.304 55.300 -0.144 0.000 1.114 364 M CB -0.671 31.950 32.600 0.035 0.000 1.361 364 M HN 0.088 nan 8.290 nan 0.000 0.408 365 V N 0.832 120.713 119.914 -0.055 0.000 2.261 365 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 365 V C 2.273 178.411 176.094 0.072 0.000 1.047 365 V CA 2.299 64.661 62.300 0.103 0.000 1.015 365 V CB -0.980 30.922 31.823 0.133 0.000 0.642 365 V HN 0.495 nan 8.190 nan 0.000 0.446 366 R N -0.787 119.696 120.500 -0.029 0.000 2.127 366 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 366 R C 2.192 178.489 176.300 -0.004 0.000 1.134 366 R CA 1.673 57.756 56.100 -0.028 0.000 0.975 366 R CB -0.890 29.370 30.300 -0.066 0.000 0.865 366 R HN 0.519 nan 8.270 nan 0.000 0.447 367 H N 0.858 119.892 119.070 -0.059 0.000 2.265 367 H HA -0.152 4.404 4.556 -0.000 0.000 0.295 367 H C 2.084 177.423 175.328 0.019 0.000 1.084 367 H CA 1.804 57.801 56.048 -0.085 0.000 1.261 367 H CB -0.818 28.804 29.762 -0.233 0.000 1.360 367 H HN 0.350 nan 8.280 nan 0.000 0.487 368 Y N 0.470 120.887 120.300 0.194 0.000 2.097 368 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 368 Y C 3.008 178.997 175.900 0.148 0.000 1.152 368 Y CA 0.331 58.505 58.100 0.124 0.000 1.136 368 Y CB -0.353 38.152 38.460 0.075 0.000 0.975 368 Y HN 0.022 nan 8.280 nan 0.000 0.498 369 L N -0.171 121.249 121.223 0.328 0.000 2.012 369 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 369 L C 2.703 179.662 176.870 0.149 0.000 1.073 369 L CA 1.449 56.422 54.840 0.221 0.000 0.748 369 L CB -0.523 41.622 42.059 0.143 0.000 0.891 369 L HN 0.221 nan 8.230 nan 0.000 0.431 370 R N 0.233 120.809 120.500 0.126 0.000 2.080 370 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 370 R C 2.333 178.686 176.300 0.088 0.000 1.137 370 R CA 1.706 57.858 56.100 0.087 0.000 0.943 370 R CB -0.333 30.018 30.300 0.085 0.000 0.846 370 R HN 0.338 nan 8.270 nan 0.000 0.431 371 A N 1.529 124.422 122.820 0.121 0.000 1.940 371 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 371 A C 1.967 179.604 177.584 0.089 0.000 1.176 371 A CA 1.923 54.021 52.037 0.101 0.000 0.631 371 A CB -0.615 18.463 19.000 0.129 0.000 0.814 371 A HN 0.767 nan 8.150 nan 0.000 0.446 372 E N -1.426 118.844 120.200 0.118 0.000 2.158 372 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 372 E C 1.727 178.383 176.600 0.093 0.000 0.982 372 E CA 1.369 57.830 56.400 0.103 0.000 0.823 372 E CB -0.697 29.081 29.700 0.129 0.000 0.766 372 E HN 0.376 nan 8.360 nan 0.000 0.468 373 T N 1.124 115.733 114.554 0.091 0.000 2.737 373 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 373 T C 1.848 176.535 174.700 -0.022 0.000 1.038 373 T CA 1.369 63.510 62.100 0.068 0.000 1.144 373 T CB -0.135 68.758 68.868 0.042 0.000 0.866 373 T HN 0.160 nan 8.240 nan 0.000 0.434 374 Q N 0.750 120.538 119.800 -0.020 0.000 2.170 374 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 374 Q C 2.582 178.568 176.000 -0.024 0.000 0.976 374 Q CA 1.292 57.069 55.803 -0.043 0.000 0.858 374 Q CB -0.562 28.164 28.738 -0.020 0.000 0.907 374 Q HN 0.572 nan 8.270 nan 0.000 0.433 375 A N 0.430 123.255 122.820 0.008 0.000 2.015 375 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 375 A C 0.947 178.544 177.584 0.021 0.000 1.163 375 A CA 0.411 52.458 52.037 0.016 0.000 0.646 375 A CB -0.061 18.956 19.000 0.029 0.000 0.806 375 A HN 0.149 nan 8.150 nan 0.000 0.448 376 L N 1.361 122.605 121.223 0.035 0.000 2.349 376 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 376 L C 1.014 177.908 176.870 0.040 0.000 1.115 376 L CA 0.084 54.963 54.840 0.065 0.000 0.820 376 L CB 0.384 42.531 42.059 0.145 0.000 1.135 376 L HN 0.401 nan 8.230 nan 0.000 0.445 377 S N 2.149 117.878 115.700 0.048 0.000 2.576 377 S HA 0.048 4.518 4.470 -0.000 0.000 0.272 377 S C 1.192 175.829 174.600 0.060 0.000 1.352 377 S CA -0.520 57.699 58.200 0.032 0.000 1.021 377 S CB 0.719 63.941 63.200 0.037 0.000 0.887 377 S HN 0.597 nan 8.310 nan 0.000 0.542 378 M N 2.247 121.856 119.600 0.015 0.000 2.082 378 M HA 0.021 4.501 4.480 -0.000 0.000 0.258 378 M C -1.374 174.980 176.300 0.090 0.000 1.069 378 M CA 1.357 56.679 55.300 0.037 0.000 1.102 378 M CB -1.985 30.596 32.600 -0.032 0.000 1.336 378 M HN 0.552 nan 8.290 nan 0.000 0.404 379 P HA -0.112 nan 4.420 nan 0.000 0.213 379 P C 1.280 178.743 177.300 0.273 0.000 1.170 379 P CA 2.466 65.626 63.100 0.100 0.000 0.898 379 P CB -0.453 31.305 31.700 0.097 0.000 0.787 380 A N -1.524 121.419 122.820 0.205 0.000 1.958 380 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 380 A C 2.353 180.026 177.584 0.147 0.000 1.178 380 A CA 1.969 54.108 52.037 0.170 0.000 0.642 380 A CB -1.987 17.086 19.000 0.121 0.000 0.816 380 A HN 0.203 nan 8.150 nan 0.000 0.453 381 Y N 0.158 120.476 120.300 0.031 0.000 2.133 381 Y HA -0.135 4.415 4.550 -0.000 0.000 0.287 381 Y C 2.055 177.928 175.900 -0.046 0.000 1.134 381 Y CA 1.722 59.808 58.100 -0.024 0.000 1.133 381 Y CB -0.335 38.093 38.460 -0.053 0.000 0.987 381 Y HN 0.251 nan 8.280 nan 0.000 0.502 382 I N 0.345 120.900 120.570 -0.024 0.000 2.208 382 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 382 I C 2.547 178.647 176.117 -0.028 0.000 1.097 382 I CA 1.690 62.915 61.300 -0.125 0.000 1.363 382 I CB -0.462 37.532 38.000 -0.009 0.000 1.051 382 I HN 0.185 nan 8.210 nan 0.000 0.413 383 K N 1.045 121.544 120.400 0.166 0.000 2.015 383 K HA -0.285 4.035 4.320 -0.000 0.000 0.216 383 K C 2.180 178.735 176.600 -0.075 0.000 1.052 383 K CA 2.059 58.389 56.287 0.070 0.000 0.937 383 K CB -0.255 32.300 32.500 0.092 0.000 0.719 383 K HN 0.345 nan 8.250 nan 0.000 0.446 384 A N 1.061 123.793 122.820 -0.148 0.000 1.972 384 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 384 A C 1.977 179.376 177.584 -0.307 0.000 1.169 384 A CA 1.299 53.211 52.037 -0.209 0.000 0.635 384 A CB -0.391 18.477 19.000 -0.220 0.000 0.810 384 A HN 0.223 nan 8.150 nan 0.000 0.446 385 R N -0.602 119.609 120.500 -0.482 0.000 2.092 385 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 385 R C 2.180 178.215 176.300 -0.441 0.000 1.119 385 R CA 1.325 57.027 56.100 -0.662 0.000 0.970 385 R CB -1.639 28.008 30.300 -1.088 0.000 0.864 385 R HN 0.614 nan 8.270 nan 0.000 0.440 386 C N 0.976 120.201 119.300 -0.125 0.000 2.429 386 C HA -0.061 4.398 4.460 -0.000 0.000 0.277 386 C C 2.704 177.742 174.990 0.079 0.000 1.262 386 C CA 0.638 59.772 59.018 0.194 0.000 1.733 386 C CB -0.642 27.234 27.740 0.227 0.000 2.010 386 C HN 0.502 nan 8.230 nan 0.000 0.483 387 K N 0.411 120.797 120.400 -0.023 0.000 2.103 387 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 387 K C 1.959 178.537 176.600 -0.037 0.000 1.048 387 K CA 1.349 57.614 56.287 -0.036 0.000 0.930 387 K CB -0.274 32.183 32.500 -0.070 0.000 0.716 387 K HN 0.474 nan 8.250 nan 0.000 0.444 388 L N 0.764 121.941 121.223 -0.077 0.000 2.109 388 L HA 0.031 4.370 4.340 -0.000 0.000 0.207 388 L C 0.872 177.739 176.870 -0.005 0.000 1.086 388 L CA 0.335 55.127 54.840 -0.080 0.000 0.760 388 L CB -0.314 41.647 42.059 -0.164 0.000 0.910 388 L HN 0.223 nan 8.230 nan 0.000 0.437 389 A N -0.112 122.750 122.820 0.070 0.000 2.483 389 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 389 A C 0.233 177.893 177.584 0.127 0.000 1.070 389 A CA 0.518 52.660 52.037 0.174 0.000 0.770 389 A CB 0.011 19.238 19.000 0.378 0.000 1.008 389 A HN 0.424 nan 8.150 nan 0.000 0.497 390 T N -1.228 113.396 114.554 0.118 0.000 2.865 390 T HA 0.874 5.224 4.350 -0.000 0.000 0.294 390 T C 0.138 174.885 174.700 0.079 0.000 1.119 390 T CA -0.007 62.142 62.100 0.082 0.000 1.007 390 T CB 1.398 70.297 68.868 0.051 0.000 1.225 390 T HN 2.638 nan 8.240 nan 0.000 0.515 391 G N 0.472 109.305 108.800 0.056 0.000 2.498 391 G HA2 0.142 4.102 3.960 -0.000 0.000 0.651 391 G HA3 0.142 4.102 3.960 -0.000 0.000 0.651 391 G C -1.314 173.609 174.900 0.038 0.000 1.284 391 G CA -0.953 44.172 45.100 0.040 0.000 0.950 391 G HN 0.862 nan 8.290 nan 0.000 0.511 392 E N 0.284 120.497 120.200 0.021 0.000 2.313 392 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 392 E C 0.620 177.226 176.600 0.010 0.000 1.031 392 E CA 0.727 57.136 56.400 0.015 0.000 0.857 392 E CB 1.307 31.007 29.700 0.001 0.000 1.040 392 E HN 1.452 nan 8.360 nan 0.000 0.408 393 G N 0.155 108.967 108.800 0.020 0.000 2.646 393 G HA2 0.449 4.409 3.960 -0.000 0.000 0.291 393 G HA3 0.449 4.409 3.960 -0.000 0.000 0.291 393 G C -1.281 173.633 174.900 0.024 0.000 1.445 393 G CA -0.408 44.699 45.100 0.012 0.000 0.814 393 G HN 0.366 nan 8.290 nan 0.000 0.495 394 S N -0.303 115.396 115.700 -0.002 0.000 2.543 394 S HA 0.436 4.906 4.470 -0.000 0.000 0.273 394 S C 0.536 175.132 174.600 -0.007 0.000 1.152 394 S CA -0.345 57.850 58.200 -0.008 0.000 0.910 394 S CB 0.652 63.776 63.200 -0.127 0.000 1.105 394 S HN 1.201 nan 8.310 nan 0.000 0.465 395 W N 4.575 125.902 121.300 0.044 0.000 2.387 395 W HA -0.069 4.591 4.660 -0.000 0.000 0.272 395 W C 0.689 177.256 176.519 0.080 0.000 1.224 395 W CA 0.836 58.238 57.345 0.095 0.000 1.210 395 W CB -0.827 28.728 29.460 0.159 0.000 1.125 395 W HN 0.672 nan 8.180 nan 0.000 0.572 396 K N 1.342 121.322 120.400 -0.700 0.000 2.103 396 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 396 K C 2.448 178.925 176.600 -0.206 0.000 1.048 396 K CA 2.370 58.276 56.287 -0.635 0.000 0.930 396 K CB -0.453 31.667 32.500 -0.633 0.000 0.716 396 K HN -0.047 nan 8.250 nan 0.000 0.444 397 S N 0.889 116.527 115.700 -0.104 0.000 2.372 397 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 397 S C 1.894 176.568 174.600 0.122 0.000 1.044 397 S CA 1.606 59.854 58.200 0.080 0.000 1.050 397 S CB -0.355 62.834 63.200 -0.019 0.000 0.901 397 S HN 0.217 nan 8.310 nan 0.000 0.447 398 I N 0.696 121.269 120.570 0.005 0.000 2.252 398 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 398 I C 2.300 178.598 176.117 0.303 0.000 1.102 398 I CA 0.687 62.015 61.300 0.046 0.000 1.385 398 I CB -0.354 37.538 38.000 -0.181 0.000 1.064 398 I HN 0.217 nan 8.210 nan 0.000 0.414 399 L N 0.513 121.899 121.223 0.272 0.000 1.989 399 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 399 L C 2.506 179.473 176.870 0.161 0.000 1.071 399 L CA 2.231 57.234 54.840 0.272 0.000 0.749 399 L CB -0.966 41.200 42.059 0.179 0.000 0.890 399 L HN 0.192 nan 8.230 nan 0.000 0.431 400 T N -0.307 114.271 114.554 0.040 0.000 2.665 400 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 400 T C 1.629 176.304 174.700 -0.041 0.000 1.035 400 T CA 2.160 64.229 62.100 -0.051 0.000 1.151 400 T CB -0.717 68.050 68.868 -0.167 0.000 0.862 400 T HN 0.419 nan 8.240 nan 0.000 0.438 401 F N 0.905 120.765 119.950 -0.151 0.000 2.113 401 F HA 0.051 4.578 4.527 -0.000 0.000 0.297 401 F C 1.798 177.445 175.800 -0.254 0.000 1.103 401 F CA 0.715 58.575 58.000 -0.234 0.000 1.248 401 F CB -0.554 38.334 39.000 -0.186 0.000 0.999 401 F HN 0.068 nan 8.300 nan 0.000 0.475 402 F N 0.807 120.650 119.950 -0.178 0.000 2.171 402 F HA -0.210 4.316 4.527 -0.000 0.000 0.300 402 F C 2.222 177.910 175.800 -0.188 0.000 1.090 402 F CA 1.632 59.500 58.000 -0.219 0.000 1.293 402 F CB -1.059 37.937 39.000 -0.006 0.000 1.013 402 F HN -0.025 nan 8.300 nan 0.000 0.486 403 N N -0.884 117.862 118.700 0.076 0.000 2.166 403 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 403 N C 1.722 177.183 175.510 -0.082 0.000 1.019 403 N CA 1.104 54.164 53.050 0.016 0.000 0.856 403 N CB -0.790 37.716 38.487 0.031 0.000 0.993 403 N HN 0.296 nan 8.380 nan 0.000 0.426 404 Y N 1.477 121.596 120.300 -0.302 0.000 2.224 404 Y HA -0.102 4.448 4.550 -0.000 0.000 0.289 404 Y C 1.365 177.018 175.900 -0.412 0.000 1.146 404 Y CA 1.390 59.271 58.100 -0.366 0.000 1.182 404 Y CB -0.045 38.142 38.460 -0.456 0.000 0.983 404 Y HN 0.072 nan 8.280 nan 0.000 0.524 405 Q N 1.052 120.484 119.800 -0.613 0.000 2.282 405 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 405 Q C -0.211 175.629 176.000 -0.267 0.000 0.915 405 Q CA 0.331 55.773 55.803 -0.601 0.000 0.949 405 Q CB -0.570 27.608 28.738 -0.934 0.000 1.035 405 Q HN 0.586 nan 8.270 nan 0.000 0.484 406 N N 0.562 119.141 118.700 -0.203 0.000 2.740 406 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 406 N C -0.739 174.788 175.510 0.029 0.000 1.062 406 N CA 0.728 53.732 53.050 -0.077 0.000 0.704 406 N CB -1.372 37.062 38.487 -0.088 0.000 0.968 406 N HN 0.351 nan 8.380 nan 0.000 0.547 407 I N 0.790 121.420 120.570 0.101 0.000 2.466 407 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 407 I C 0.492 176.739 176.117 0.217 0.000 1.026 407 I CA -0.706 60.731 61.300 0.228 0.000 1.078 407 I CB 1.759 40.039 38.000 0.466 0.000 1.249 407 I HN -0.113 nan 8.210 nan 0.000 0.429 408 E N 5.188 125.487 120.200 0.165 0.000 2.384 408 E HA 0.005 4.355 4.350 -0.000 0.000 0.266 408 E C 0.709 177.390 176.600 0.134 0.000 1.012 408 E CA -0.279 56.202 56.400 0.135 0.000 0.901 408 E CB 1.690 31.451 29.700 0.102 0.000 0.967 408 E HN 0.476 nan 8.360 nan 0.000 0.435 409 L N 3.943 125.241 121.223 0.125 0.000 2.127 409 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 409 L C 2.052 178.983 176.870 0.102 0.000 1.089 409 L CA 1.390 56.283 54.840 0.089 0.000 0.757 409 L CB -0.308 41.873 42.059 0.204 0.000 0.899 409 L HN 0.709 nan 8.230 nan 0.000 0.434 410 I N -1.245 119.381 120.570 0.093 0.000 2.286 410 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 410 I C 2.066 178.235 176.117 0.086 0.000 1.115 410 I CA 1.694 63.033 61.300 0.065 0.000 1.392 410 I CB -0.168 37.858 38.000 0.043 0.000 1.065 410 I HN 0.334 nan 8.210 nan 0.000 0.418 411 T N 0.730 115.363 114.554 0.131 0.000 2.720 411 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 411 T C 1.583 176.470 174.700 0.311 0.000 1.037 411 T CA 1.939 64.151 62.100 0.187 0.000 1.144 411 T CB -0.536 68.463 68.868 0.218 0.000 0.864 411 T HN 0.420 nan 8.240 nan 0.000 0.444 412 F N 1.538 121.553 119.950 0.109 0.000 2.163 412 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 412 F C 1.905 177.730 175.800 0.043 0.000 1.094 412 F CA 0.386 58.373 58.000 -0.021 0.000 1.290 412 F CB -0.543 38.055 39.000 -0.670 0.000 1.017 412 F HN 0.067 nan 8.300 nan 0.000 0.483 413 I N 0.654 121.163 120.570 -0.103 0.000 2.127 413 I HA -0.385 3.785 4.170 -0.000 0.000 0.241 413 I C 2.219 178.265 176.117 -0.118 0.000 1.075 413 I CA 1.450 62.655 61.300 -0.157 0.000 1.334 413 I CB -0.794 37.165 38.000 -0.068 0.000 1.040 413 I HN 0.158 nan 8.210 nan 0.000 0.405 414 N N 1.219 119.900 118.700 -0.033 0.000 2.036 414 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 414 N C 1.912 177.434 175.510 0.019 0.000 1.037 414 N CA 1.998 55.047 53.050 -0.002 0.000 0.855 414 N CB -0.604 37.898 38.487 0.025 0.000 1.033 414 N HN 0.424 nan 8.380 nan 0.000 0.423 415 A N 0.861 123.719 122.820 0.064 0.000 1.902 415 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 415 A C 2.314 179.952 177.584 0.091 0.000 1.181 415 A CA 1.065 53.178 52.037 0.125 0.000 0.623 415 A CB -0.739 18.455 19.000 0.324 0.000 0.818 415 A HN 0.250 nan 8.150 nan 0.000 0.443 416 L N -0.013 121.151 121.223 -0.099 0.000 2.056 416 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 416 L C 2.341 179.281 176.870 0.117 0.000 1.078 416 L CA 2.550 57.347 54.840 -0.071 0.000 0.749 416 L CB -0.488 41.281 42.059 -0.484 0.000 0.901 416 L HN 0.482 nan 8.230 nan 0.000 0.433 417 K N -0.851 119.562 120.400 0.022 0.000 2.089 417 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 417 K C 1.848 178.485 176.600 0.062 0.000 1.048 417 K CA 1.861 58.166 56.287 0.029 0.000 0.926 417 K CB -0.088 32.400 32.500 -0.019 0.000 0.714 417 K HN 0.306 nan 8.250 nan 0.000 0.448 418 L N -0.610 120.666 121.223 0.088 0.000 2.068 418 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 418 L C 2.303 179.246 176.870 0.122 0.000 1.076 418 L CA 1.319 56.208 54.840 0.081 0.000 0.753 418 L CB -1.718 40.388 42.059 0.077 0.000 0.910 418 L HN 0.442 nan 8.230 nan 0.000 0.439 419 W N 1.428 122.733 121.300 0.008 0.000 2.321 419 W HA -0.243 4.417 4.660 -0.000 0.000 0.306 419 W C 2.404 178.935 176.519 0.020 0.000 1.217 419 W CA 1.639 59.000 57.345 0.027 0.000 1.257 419 W CB -0.283 29.216 29.460 0.065 0.000 1.145 419 W HN 0.011 nan 8.180 nan 0.000 0.509 420 L N 0.416 121.709 121.223 0.118 0.000 2.141 420 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 420 L C 2.317 179.106 176.870 -0.136 0.000 1.094 420 L CA 1.450 56.262 54.840 -0.047 0.000 0.763 420 L CB -0.678 41.458 42.059 0.128 0.000 0.908 420 L HN -0.098 nan 8.230 nan 0.000 0.437 421 K N 0.074 120.423 120.400 -0.086 0.000 2.432 421 K HA 0.091 4.411 4.320 -0.000 0.000 0.196 421 K C 1.008 177.526 176.600 -0.137 0.000 1.038 421 K CA 0.567 56.797 56.287 -0.095 0.000 0.986 421 K CB 0.030 32.496 32.500 -0.056 0.000 0.782 421 K HN 0.350 nan 8.250 nan 0.000 0.485 422 G N 2.690 111.372 108.800 -0.196 0.000 2.350 422 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.298 422 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.298 422 G C -0.066 174.737 174.900 -0.163 0.000 1.037 422 G CA -0.104 44.861 45.100 -0.226 0.000 1.074 422 G HN 0.252 nan 8.290 nan 0.000 0.511 423 I N 0.919 121.423 120.570 -0.111 0.000 2.441 423 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 423 I C -1.452 174.590 176.117 -0.125 0.000 1.049 423 I CA -2.197 59.045 61.300 -0.097 0.000 1.381 423 I CB 0.996 38.969 38.000 -0.044 0.000 1.409 423 I HN -0.023 nan 8.210 nan 0.000 0.523 424 P HA -0.104 nan 4.420 nan 0.000 0.264 424 P C 0.468 177.706 177.300 -0.104 0.000 1.173 424 P CA 0.859 63.787 63.100 -0.288 0.000 0.761 424 P CB 0.339 31.833 31.700 -0.343 0.000 0.794 425 K N 1.479 121.843 120.400 -0.060 0.000 3.495 425 K HA -0.257 4.063 4.320 -0.000 0.000 0.315 425 K C 0.905 177.532 176.600 0.044 0.000 1.301 425 K CA 2.088 58.391 56.287 0.027 0.000 0.985 425 K CB -2.782 29.749 32.500 0.051 0.000 1.244 425 K HN 0.628 nan 8.250 nan 0.000 0.433 426 K N -0.572 119.851 120.400 0.038 0.000 2.469 426 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 426 K C 0.754 177.460 176.600 0.178 0.000 1.047 426 K CA 0.186 56.530 56.287 0.095 0.000 1.072 426 K CB 0.494 33.036 32.500 0.070 0.000 0.863 426 K HN 0.567 nan 8.250 nan 0.000 0.530 427 N N 0.676 119.449 118.700 0.123 0.000 2.398 427 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 427 N C -0.802 174.911 175.510 0.339 0.000 1.122 427 N CA 0.124 53.226 53.050 0.087 0.000 0.866 427 N CB 0.462 38.920 38.487 -0.048 0.000 0.970 427 N HN 0.028 nan 8.380 nan 0.000 0.462 428 C N 1.425 120.980 119.300 0.425 0.000 2.505 428 C HA 0.505 4.965 4.460 -0.000 0.000 0.342 428 C C -0.958 174.189 174.990 0.262 0.000 1.121 428 C CA -0.811 58.441 59.018 0.390 0.000 1.306 428 C CB -0.202 27.670 27.740 0.219 0.000 1.897 428 C HN 0.130 nan 8.230 nan 0.000 0.446 429 L N 5.749 127.068 121.223 0.159 0.000 2.322 429 L HA 0.786 5.126 4.340 -0.000 0.000 0.281 429 L C 0.356 177.252 176.870 0.043 0.000 1.014 429 L CA -0.250 54.600 54.840 0.017 0.000 0.815 429 L CB 1.567 43.536 42.059 -0.151 0.000 1.247 429 L HN 0.794 nan 8.230 nan 0.000 0.421 430 A N 3.397 126.193 122.820 -0.040 0.000 2.318 430 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 430 A C -1.147 176.313 177.584 -0.207 0.000 1.159 430 A CA -0.331 51.721 52.037 0.025 0.000 0.799 430 A CB 0.536 19.614 19.000 0.129 0.000 1.194 430 A HN 0.524 nan 8.150 nan 0.000 0.479 431 F N 2.208 122.154 119.950 -0.008 0.000 2.388 431 F HA 0.607 5.134 4.527 -0.000 0.000 0.358 431 F C 0.067 175.797 175.800 -0.117 0.000 1.122 431 F CA -0.184 57.703 58.000 -0.189 0.000 1.056 431 F CB 1.432 40.214 39.000 -0.364 0.000 1.155 431 F HN 0.332 nan 8.300 nan 0.000 0.461 432 I N 2.278 122.839 120.570 -0.014 0.000 2.533 432 I HA 0.824 4.994 4.170 -0.000 0.000 0.290 432 I C -0.024 176.138 176.117 0.075 0.000 1.056 432 I CA -0.290 61.039 61.300 0.049 0.000 1.057 432 I CB 2.156 40.166 38.000 0.017 0.000 1.240 432 I HN 0.720 nan 8.210 nan 0.000 0.423 433 G N 5.654 114.517 108.800 0.105 0.000 2.313 433 G HA2 0.349 4.309 3.960 -0.000 0.000 0.296 433 G HA3 0.349 4.309 3.960 -0.000 0.000 0.296 433 G C -3.366 171.601 174.900 0.112 0.000 1.356 433 G CA -0.750 44.422 45.100 0.120 0.000 0.833 433 G HN 0.249 nan 8.290 nan 0.000 0.552 434 P HA 0.331 nan 4.420 nan 0.000 0.271 434 P C -2.553 174.807 177.300 0.101 0.000 1.244 434 P CA -1.036 62.117 63.100 0.088 0.000 0.793 434 P CB -0.417 31.326 31.700 0.071 0.000 0.984 435 P HA -0.025 nan 4.420 nan 0.000 0.266 435 P C -0.064 177.294 177.300 0.097 0.000 1.193 435 P CA 0.706 63.858 63.100 0.087 0.000 0.770 435 P CB -0.136 31.606 31.700 0.070 0.000 0.836 436 N N -0.259 118.503 118.700 0.103 0.000 2.756 436 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 436 N C -0.027 175.573 175.510 0.151 0.000 1.062 436 N CA 1.426 54.541 53.050 0.110 0.000 0.696 436 N CB -1.753 36.784 38.487 0.084 0.000 0.946 436 N HN 0.599 nan 8.380 nan 0.000 0.548 437 T N -4.085 110.589 114.554 0.201 0.000 3.228 437 T HA 0.468 4.818 4.350 -0.000 0.000 0.278 437 T C 1.163 176.118 174.700 0.425 0.000 1.014 437 T CA 0.519 62.782 62.100 0.272 0.000 0.904 437 T CB 0.651 69.683 68.868 0.273 0.000 1.110 437 T HN 0.665 nan 8.240 nan 0.000 0.541 438 G N 2.207 111.203 108.800 0.327 0.000 2.168 438 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 438 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 438 G C 0.831 175.926 174.900 0.326 0.000 0.997 438 G CA 0.794 46.056 45.100 0.270 0.000 0.708 438 G HN 0.606 nan 8.290 nan 0.000 0.520 439 K N 0.258 120.873 120.400 0.358 0.000 1.965 439 K HA -0.033 4.287 4.320 -0.000 0.000 0.214 439 K C 2.695 179.308 176.600 0.022 0.000 1.046 439 K CA 1.664 58.078 56.287 0.212 0.000 0.944 439 K CB -0.480 32.125 32.500 0.175 0.000 0.726 439 K HN 0.266 nan 8.250 nan 0.000 0.441 440 S N 1.215 116.935 115.700 0.033 0.000 2.383 440 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 440 S C 1.827 176.399 174.600 -0.047 0.000 1.030 440 S CA 1.250 59.445 58.200 -0.007 0.000 1.002 440 S CB -0.233 62.975 63.200 0.015 0.000 0.829 440 S HN 0.277 nan 8.310 nan 0.000 0.467 441 M N 1.198 120.765 119.600 -0.055 0.000 2.110 441 M HA -0.163 4.317 4.480 -0.000 0.000 0.257 441 M C 2.164 178.361 176.300 -0.172 0.000 1.071 441 M CA 1.836 57.059 55.300 -0.128 0.000 1.096 441 M CB -0.950 31.543 32.600 -0.179 0.000 1.300 441 M HN 0.402 nan 8.290 nan 0.000 0.411 442 L N 0.178 121.272 121.223 -0.216 0.000 2.027 442 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 442 L C 2.563 179.341 176.870 -0.152 0.000 1.074 442 L CA 1.779 56.486 54.840 -0.222 0.000 0.745 442 L CB -0.742 41.152 42.059 -0.275 0.000 0.898 442 L HN 0.454 nan 8.230 nan 0.000 0.433 443 C N -0.049 119.088 119.300 -0.271 0.000 2.429 443 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 443 C C 2.502 177.449 174.990 -0.073 0.000 1.262 443 C CA 1.388 60.263 59.018 -0.239 0.000 1.733 443 C CB -1.609 25.992 27.740 -0.231 0.000 2.010 443 C HN 0.649 nan 8.230 nan 0.000 0.483 444 N N 1.038 119.716 118.700 -0.036 0.000 2.166 444 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 444 N C 1.935 177.492 175.510 0.077 0.000 1.019 444 N CA 1.787 54.850 53.050 0.023 0.000 0.856 444 N CB -0.092 38.399 38.487 0.008 0.000 0.993 444 N HN 0.646 nan 8.380 nan 0.000 0.426 445 S N 0.268 116.020 115.700 0.086 0.000 2.382 445 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 445 S C 1.859 176.619 174.600 0.267 0.000 1.027 445 S CA 0.644 58.975 58.200 0.219 0.000 0.991 445 S CB -0.443 62.910 63.200 0.255 0.000 0.823 445 S HN 0.246 nan 8.310 nan 0.000 0.469 446 L N 1.262 122.517 121.223 0.054 0.000 2.044 446 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 446 L C 2.256 179.066 176.870 -0.100 0.000 1.075 446 L CA 1.388 55.972 54.840 -0.427 0.000 0.747 446 L CB -0.670 41.073 42.059 -0.528 0.000 0.903 446 L HN 0.199 nan 8.230 nan 0.000 0.435 447 I N -0.202 120.378 120.570 0.017 0.000 2.264 447 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 447 I C 2.600 178.778 176.117 0.101 0.000 1.111 447 I CA 1.643 62.993 61.300 0.083 0.000 1.382 447 I CB -1.283 36.773 38.000 0.093 0.000 1.060 447 I HN 0.539 nan 8.210 nan 0.000 0.418 448 H N 0.228 119.331 119.070 0.055 0.000 2.293 448 H HA -0.262 4.294 4.556 -0.000 0.000 0.300 448 H C 2.302 177.680 175.328 0.084 0.000 1.082 448 H CA 2.119 58.210 56.048 0.071 0.000 1.308 448 H CB -0.445 29.371 29.762 0.090 0.000 1.375 448 H HN 0.243 nan 8.280 nan 0.000 0.495 449 F N 1.433 121.429 119.950 0.076 0.000 2.120 449 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 449 F C 2.285 178.023 175.800 -0.104 0.000 1.095 449 F CA 1.296 59.302 58.000 0.011 0.000 1.249 449 F CB -0.543 38.467 39.000 0.018 0.000 0.995 449 F HN 0.096 nan 8.300 nan 0.000 0.480 450 L N -0.130 121.013 121.223 -0.134 0.000 2.492 450 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 450 L C 1.678 178.493 176.870 -0.091 0.000 1.132 450 L CA 0.639 55.379 54.840 -0.166 0.000 0.850 450 L CB -0.971 41.135 42.059 0.078 0.000 0.966 450 L HN 0.406 nan 8.230 nan 0.000 0.454 451 G N 0.463 109.186 108.800 -0.130 0.000 2.221 451 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.265 451 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.265 451 G C 0.506 175.416 174.900 0.017 0.000 1.041 451 G CA 0.042 45.091 45.100 -0.084 0.000 0.807 451 G HN 0.504 nan 8.290 nan 0.000 0.502 452 G N -0.506 108.315 108.800 0.035 0.000 2.580 452 G HA2 0.733 4.692 3.960 -0.000 0.000 0.278 452 G HA3 0.733 4.692 3.960 -0.000 0.000 0.278 452 G C 0.496 175.425 174.900 0.047 0.000 1.212 452 G CA 0.657 45.789 45.100 0.053 0.000 0.939 452 G HN 1.634 nan 8.290 nan 0.000 0.513 453 S N -1.539 114.191 115.700 0.050 0.000 2.638 453 S HA 0.632 5.102 4.470 -0.000 0.000 0.298 453 S C -0.447 174.198 174.600 0.076 0.000 1.111 453 S CA -0.760 57.473 58.200 0.055 0.000 1.027 453 S CB 1.879 65.103 63.200 0.040 0.000 1.064 453 S HN 0.498 nan 8.310 nan 0.000 0.525 454 V N 2.565 122.528 119.914 0.083 0.000 2.509 454 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 454 V C -0.079 176.087 176.094 0.119 0.000 1.047 454 V CA -0.669 61.692 62.300 0.101 0.000 0.952 454 V CB 0.866 32.747 31.823 0.097 0.000 0.988 454 V HN 0.780 nan 8.190 nan 0.000 0.469 455 L N 3.555 124.870 121.223 0.155 0.000 2.307 455 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 455 L C 0.232 177.294 176.870 0.320 0.000 1.051 455 L CA -0.104 54.874 54.840 0.229 0.000 0.804 455 L CB 1.668 43.860 42.059 0.221 0.000 1.197 455 L HN 0.557 nan 8.230 nan 0.000 0.431 456 S N 2.310 118.238 115.700 0.380 0.000 2.528 456 S HA 0.165 4.635 4.470 -0.000 0.000 0.303 456 S C 0.589 175.386 174.600 0.329 0.000 1.123 456 S CA -0.575 57.807 58.200 0.303 0.000 1.138 456 S CB 0.428 63.734 63.200 0.176 0.000 0.984 456 S HN 0.545 nan 8.310 nan 0.000 0.474 457 F N 3.940 123.965 119.950 0.125 0.000 2.236 457 F HA -0.236 4.291 4.527 -0.000 0.000 0.302 457 F C 2.172 177.817 175.800 -0.259 0.000 1.073 457 F CA 1.440 59.294 58.000 -0.244 0.000 1.336 457 F CB -0.384 38.528 39.000 -0.147 0.000 1.040 457 F HN 0.660 nan 8.300 nan 0.000 0.507 458 A N 0.195 122.913 122.820 -0.169 0.000 1.986 458 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 458 A C 1.826 179.179 177.584 -0.384 0.000 1.171 458 A CA 2.003 53.896 52.037 -0.239 0.000 0.640 458 A CB -0.794 18.154 19.000 -0.087 0.000 0.811 458 A HN 0.558 nan 8.150 nan 0.000 0.451 459 N N -0.231 118.260 118.700 -0.349 0.000 2.314 459 N HA -0.035 4.705 4.740 -0.000 0.000 0.200 459 N C 1.108 176.197 175.510 -0.701 0.000 1.135 459 N CA 0.622 53.458 53.050 -0.356 0.000 0.835 459 N CB -0.330 38.126 38.487 -0.051 0.000 0.989 459 N HN 0.888 nan 8.380 nan 0.000 0.478 460 H N 0.210 118.537 119.070 -1.237 0.000 2.521 460 H HA 0.062 4.618 4.556 -0.000 0.000 0.286 460 H C 0.973 175.622 175.328 -1.131 0.000 1.034 460 H CA 0.793 55.620 56.048 -2.036 0.000 1.278 460 H CB 0.127 28.415 29.762 -2.458 0.000 1.386 460 H HN 0.001 nan 8.280 nan 0.000 0.567 461 K N 1.218 120.822 120.400 -1.327 0.000 2.525 461 K HA 0.017 4.337 4.320 -0.000 0.000 0.192 461 K C 0.752 177.071 176.600 -0.468 0.000 1.029 461 K CA 0.144 55.977 56.287 -0.757 0.000 1.029 461 K CB 0.315 32.397 32.500 -0.696 0.000 0.814 461 K HN 0.142 nan 8.250 nan 0.000 0.503 462 S N -0.576 114.874 115.700 -0.417 0.000 2.672 462 S HA 0.097 4.567 4.470 -0.000 0.000 0.276 462 S C 0.870 175.350 174.600 -0.199 0.000 1.207 462 S CA -0.835 57.175 58.200 -0.317 0.000 1.002 462 S CB 0.657 63.795 63.200 -0.103 0.000 0.998 462 S HN 0.254 nan 8.310 nan 0.000 0.542 463 H N 2.490 121.387 119.070 -0.289 0.000 2.502 463 H HA 0.125 4.681 4.556 -0.000 0.000 0.283 463 H C 0.433 175.486 175.328 -0.459 0.000 1.015 463 H CA 0.871 56.615 56.048 -0.507 0.000 1.298 463 H CB -0.183 28.991 29.762 -0.980 0.000 1.411 463 H HN 0.633 nan 8.280 nan 0.000 0.556 464 F N 0.277 120.361 119.950 0.222 0.000 2.641 464 F HA 0.070 4.597 4.527 -0.000 0.000 0.302 464 F C 1.802 177.692 175.800 0.150 0.000 1.098 464 F CA -0.880 57.210 58.000 0.150 0.000 1.318 464 F CB -0.281 38.785 39.000 0.110 0.000 1.035 464 F HN 0.266 nan 8.300 nan 0.000 0.551 465 W N 0.611 121.963 121.300 0.086 0.000 2.525 465 W HA 0.027 4.686 4.660 -0.000 0.000 0.259 465 W C 0.221 176.790 176.519 0.084 0.000 1.253 465 W CA 0.649 58.029 57.345 0.058 0.000 1.262 465 W CB -0.849 28.598 29.460 -0.023 0.000 1.122 465 W HN 0.157 nan 8.180 nan 0.000 0.607 466 L N 1.450 122.371 121.223 -0.503 0.000 2.667 466 L HA 0.267 4.607 4.340 -0.000 0.000 0.232 466 L C 2.568 179.342 176.870 -0.161 0.000 1.138 466 L CA 0.297 54.831 54.840 -0.510 0.000 0.921 466 L CB -0.607 41.108 42.059 -0.572 0.000 1.180 466 L HN -0.100 nan 8.230 nan 0.000 0.487 467 A N 0.535 123.346 122.820 -0.017 0.000 2.070 467 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 467 A C 2.451 180.048 177.584 0.021 0.000 1.159 467 A CA 1.932 54.004 52.037 0.058 0.000 0.656 467 A CB -0.345 18.743 19.000 0.147 0.000 0.800 467 A HN 0.516 nan 8.150 nan 0.000 0.453 468 S N -0.270 115.430 115.700 0.001 0.000 2.453 468 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 468 S C 1.649 176.239 174.600 -0.018 0.000 1.005 468 S CA 0.955 59.156 58.200 0.001 0.000 0.949 468 S CB -0.575 62.630 63.200 0.010 0.000 0.774 468 S HN 0.445 nan 8.310 nan 0.000 0.510 469 L N 1.000 122.201 121.223 -0.037 0.000 2.353 469 L HA -0.018 4.321 4.340 -0.000 0.000 0.220 469 L C 2.744 179.594 176.870 -0.033 0.000 1.133 469 L CA 0.975 55.790 54.840 -0.042 0.000 0.798 469 L CB -0.500 41.525 42.059 -0.057 0.000 0.922 469 L HN 0.493 nan 8.230 nan 0.000 0.445 470 A N -1.100 121.709 122.820 -0.017 0.000 2.167 470 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 470 A C 1.445 179.021 177.584 -0.013 0.000 1.151 470 A CA 1.305 53.337 52.037 -0.007 0.000 0.735 470 A CB -0.135 18.874 19.000 0.015 0.000 0.802 470 A HN 0.358 nan 8.150 nan 0.000 0.467 471 D N -1.325 119.063 120.400 -0.021 0.000 2.626 471 D HA 0.071 4.711 4.640 -0.000 0.000 0.274 471 D C 1.065 177.330 176.300 -0.060 0.000 1.045 471 D CA 1.319 55.304 54.000 -0.025 0.000 0.925 471 D CB -0.591 40.207 40.800 -0.003 0.000 1.260 471 D HN 0.430 nan 8.370 nan 0.000 0.490 472 T N -0.782 113.735 114.554 -0.061 0.000 2.849 472 T HA 0.339 4.689 4.350 -0.000 0.000 0.284 472 T C 0.997 175.599 174.700 -0.163 0.000 1.004 472 T CA -0.501 61.546 62.100 -0.089 0.000 1.021 472 T CB 1.718 70.561 68.868 -0.042 0.000 1.013 472 T HN -0.227 nan 8.240 nan 0.000 0.527 473 R N 0.268 120.623 120.500 -0.241 0.000 2.312 473 R HA 0.529 4.869 4.340 -0.000 0.000 0.205 473 R C 0.415 176.575 176.300 -0.233 0.000 0.904 473 R CA 0.140 56.033 56.100 -0.345 0.000 1.052 473 R CB -0.323 29.546 30.300 -0.718 0.000 1.014 473 R HN 0.860 nan 8.270 nan 0.000 0.503 474 A N -0.052 122.702 122.820 -0.110 0.000 2.594 474 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 474 A C -1.595 176.030 177.584 0.068 0.000 1.061 474 A CA -0.260 51.770 52.037 -0.012 0.000 0.689 474 A CB 1.578 20.660 19.000 0.135 0.000 1.280 474 A HN 0.108 nan 8.150 nan 0.000 0.406 475 A N 0.942 123.843 122.820 0.135 0.000 2.498 475 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 475 A C -1.313 176.376 177.584 0.175 0.000 1.075 475 A CA -0.451 51.661 52.037 0.126 0.000 0.714 475 A CB 1.444 20.491 19.000 0.079 0.000 1.299 475 A HN 2.038 nan 8.150 nan 0.000 0.407 476 L N 1.861 123.166 121.223 0.136 0.000 2.410 476 L HA 0.788 5.128 4.340 -0.000 0.000 0.270 476 L C -1.778 175.160 176.870 0.113 0.000 0.983 476 L CA -0.763 54.151 54.840 0.124 0.000 0.822 476 L CB 1.911 44.031 42.059 0.102 0.000 1.285 476 L HN 0.451 nan 8.230 nan 0.000 0.409 477 V N 3.599 123.563 119.914 0.083 0.000 2.334 477 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 477 V C -0.664 175.436 176.094 0.011 0.000 1.016 477 V CA -0.396 61.948 62.300 0.074 0.000 0.832 477 V CB 1.432 33.281 31.823 0.043 0.000 0.999 477 V HN 0.683 nan 8.190 nan 0.000 0.439 478 D N 3.732 124.155 120.400 0.039 0.000 2.232 478 D HA 0.300 4.940 4.640 -0.000 0.000 0.242 478 D C -0.008 176.294 176.300 0.003 0.000 1.093 478 D CA 0.238 54.252 54.000 0.023 0.000 0.845 478 D CB 0.666 41.492 40.800 0.043 0.000 1.124 478 D HN 0.618 nan 8.370 nan 0.000 0.467 479 D N 2.227 122.616 120.400 -0.017 0.000 2.990 479 D HA -0.159 4.481 4.640 -0.000 0.000 0.245 479 D C -0.856 175.377 176.300 -0.111 0.000 1.120 479 D CA 0.448 54.431 54.000 -0.028 0.000 0.838 479 D CB -0.625 40.183 40.800 0.013 0.000 1.000 479 D HN 0.466 nan 8.370 nan 0.000 0.420 480 A N 1.694 124.356 122.820 -0.263 0.000 2.438 480 A HA 0.430 4.750 4.320 -0.000 0.000 0.280 480 A C 1.236 178.591 177.584 -0.381 0.000 1.160 480 A CA 0.544 52.247 52.037 -0.556 0.000 0.821 480 A CB 0.342 18.553 19.000 -1.314 0.000 1.101 480 A HN 0.364 nan 8.150 nan 0.000 0.515 481 T N 0.206 114.612 114.554 -0.247 0.000 2.810 481 T HA 0.273 4.623 4.350 -0.000 0.000 0.277 481 T C 1.160 175.847 174.700 -0.022 0.000 0.973 481 T CA -0.165 61.888 62.100 -0.078 0.000 0.949 481 T CB 0.294 69.186 68.868 0.041 0.000 1.075 481 T HN 0.598 nan 8.240 nan 0.000 0.537 482 H N 0.299 119.491 119.070 0.203 0.000 2.352 482 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 482 H C 2.575 178.061 175.328 0.263 0.000 1.097 482 H CA 1.948 58.190 56.048 0.324 0.000 1.311 482 H CB -0.790 29.157 29.762 0.309 0.000 1.377 482 H HN 0.796 nan 8.280 nan 0.000 0.504 483 A N 0.166 123.162 122.820 0.294 0.000 1.940 483 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 483 A C 2.863 180.471 177.584 0.041 0.000 1.176 483 A CA 1.562 53.750 52.037 0.252 0.000 0.631 483 A CB -1.268 17.916 19.000 0.307 0.000 0.814 483 A HN 0.556 nan 8.150 nan 0.000 0.446 484 C N -1.921 117.167 119.300 -0.354 0.000 2.489 484 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 484 C C 2.414 177.256 174.990 -0.247 0.000 1.266 484 C CA 0.971 59.379 59.018 -1.017 0.000 1.707 484 C CB -1.634 25.474 27.740 -1.053 0.000 2.059 484 C HN 0.771 nan 8.230 nan 0.000 0.481 485 W N 0.518 121.781 121.300 -0.062 0.000 2.321 485 W HA -0.137 4.523 4.660 -0.000 0.000 0.306 485 W C 2.925 179.528 176.519 0.139 0.000 1.217 485 W CA 1.389 58.689 57.345 -0.076 0.000 1.257 485 W CB -0.393 28.723 29.460 -0.574 0.000 1.145 485 W HN 0.287 nan 8.180 nan 0.000 0.509 486 R N -0.853 119.939 120.500 0.485 0.000 2.073 486 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 486 R C 2.133 178.651 176.300 0.364 0.000 1.134 486 R CA 1.917 58.297 56.100 0.467 0.000 0.952 486 R CB -0.974 29.569 30.300 0.405 0.000 0.850 486 R HN 0.269 nan 8.270 nan 0.000 0.433 487 Y N 0.308 120.736 120.300 0.214 0.000 2.097 487 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 487 Y C 1.840 177.881 175.900 0.236 0.000 1.152 487 Y CA 1.850 60.095 58.100 0.242 0.000 1.136 487 Y CB -0.408 38.131 38.460 0.132 0.000 0.975 487 Y HN -0.048 nan 8.280 nan 0.000 0.498 488 F N 0.570 120.758 119.950 0.396 0.000 2.091 488 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 488 F C 2.404 178.336 175.800 0.221 0.000 1.103 488 F CA 2.141 60.331 58.000 0.316 0.000 1.228 488 F CB -0.997 38.171 39.000 0.279 0.000 0.984 488 F HN 0.164 nan 8.300 nan 0.000 0.477 489 D N -0.509 120.142 120.400 0.419 0.000 2.104 489 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 489 D C 2.040 178.405 176.300 0.108 0.000 0.994 489 D CA 2.143 56.316 54.000 0.288 0.000 0.830 489 D CB -0.311 40.699 40.800 0.350 0.000 0.959 489 D HN 0.191 nan 8.370 nan 0.000 0.452 490 T N -1.589 112.951 114.554 -0.023 0.000 2.812 490 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 490 T C 1.297 175.699 174.700 -0.495 0.000 1.042 490 T CA 1.240 63.128 62.100 -0.353 0.000 1.140 490 T CB -0.328 68.152 68.868 -0.646 0.000 0.870 490 T HN 0.302 nan 8.240 nan 0.000 0.445 491 Y N -0.707 119.495 120.300 -0.163 0.000 2.444 491 Y HA 0.429 4.979 4.550 -0.000 0.000 0.252 491 Y C 1.198 177.071 175.900 -0.045 0.000 1.091 491 Y CA -0.209 57.774 58.100 -0.194 0.000 1.276 491 Y CB 0.851 39.003 38.460 -0.513 0.000 1.170 491 Y HN -0.004 nan 8.280 nan 0.000 0.517 492 L N -0.172 121.164 121.223 0.188 0.000 3.366 492 L HA 0.278 4.618 4.340 -0.000 0.000 0.304 492 L C 1.201 178.247 176.870 0.292 0.000 1.292 492 L CA 0.285 55.286 54.840 0.269 0.000 1.012 492 L CB 0.069 42.355 42.059 0.378 0.000 1.414 492 L HN 0.232 nan 8.230 nan 0.000 0.603 493 R N 1.282 121.912 120.500 0.217 0.000 2.091 493 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 493 R C 1.900 178.326 176.300 0.210 0.000 1.136 493 R CA 1.967 58.189 56.100 0.204 0.000 0.959 493 R CB -0.045 30.339 30.300 0.141 0.000 0.856 493 R HN 0.536 nan 8.270 nan 0.000 0.437 494 N N 1.119 119.936 118.700 0.195 0.000 2.244 494 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 494 N C 1.609 177.257 175.510 0.231 0.000 1.016 494 N CA 1.612 54.810 53.050 0.247 0.000 0.866 494 N CB -0.456 38.133 38.487 0.170 0.000 0.980 494 N HN 0.180 nan 8.380 nan 0.000 0.430 495 A N 1.723 124.663 122.820 0.200 0.000 1.855 495 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 495 A C 2.529 180.211 177.584 0.163 0.000 1.191 495 A CA 1.030 53.172 52.037 0.175 0.000 0.613 495 A CB -0.905 18.217 19.000 0.203 0.000 0.829 495 A HN 0.255 nan 8.150 nan 0.000 0.442 496 L N -0.395 120.952 121.223 0.208 0.000 2.013 496 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 496 L C 2.022 178.958 176.870 0.110 0.000 1.073 496 L CA 1.634 56.574 54.840 0.166 0.000 0.753 496 L CB -0.737 41.436 42.059 0.191 0.000 0.890 496 L HN 0.299 nan 8.230 nan 0.000 0.432 497 D N 0.099 120.569 120.400 0.117 0.000 2.265 497 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 497 D C 1.573 177.776 176.300 -0.162 0.000 0.977 497 D CA 1.250 55.262 54.000 0.020 0.000 0.871 497 D CB -0.188 40.718 40.800 0.176 0.000 0.925 497 D HN 0.460 nan 8.370 nan 0.000 0.485 498 G N -0.416 108.340 108.800 -0.073 0.000 2.160 498 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 498 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 498 G C -0.065 174.727 174.900 -0.180 0.000 1.022 498 G CA 0.005 45.026 45.100 -0.131 0.000 0.741 498 G HN 0.255 nan 8.290 nan 0.000 0.508 499 Y N 0.070 120.378 120.300 0.013 0.000 2.295 499 Y HA 0.499 5.049 4.550 0.000 0.000 0.331 499 Y C -1.512 174.391 175.900 0.004 0.000 1.311 499 Y CA -2.102 56.002 58.100 0.008 0.000 1.430 499 Y CB 0.418 38.888 38.460 0.016 0.000 1.339 499 Y HN 0.004 nan 8.280 nan 0.000 0.552 500 P HA 0.097 nan 4.420 nan 0.000 0.268 500 P C -1.194 176.160 177.300 0.090 0.000 1.205 500 P CA 0.235 63.395 63.100 0.101 0.000 0.771 500 P CB 0.597 32.343 31.700 0.076 0.000 0.858 501 V N 2.110 122.059 119.914 0.059 0.000 2.808 501 V HA 0.275 4.395 4.120 -0.000 0.000 0.308 501 V C -0.133 175.980 176.094 0.033 0.000 1.099 501 V CA -0.602 61.730 62.300 0.053 0.000 0.920 501 V CB 2.280 34.139 31.823 0.061 0.000 1.014 501 V HN 0.483 nan 8.190 nan 0.000 0.425 502 S N 5.803 121.521 115.700 0.029 0.000 2.455 502 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 502 S C -0.508 174.103 174.600 0.019 0.000 1.216 502 S CA -0.446 57.766 58.200 0.021 0.000 1.055 502 S CB -0.176 63.033 63.200 0.015 0.000 0.939 502 S HN 0.440 nan 8.310 nan 0.000 0.494 503 I N 4.542 125.124 120.570 0.021 0.000 2.389 503 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 503 I C 0.008 176.156 176.117 0.053 0.000 0.999 503 I CA -0.711 60.603 61.300 0.023 0.000 1.129 503 I CB 1.648 39.657 38.000 0.015 0.000 1.288 503 I HN 0.583 nan 8.210 nan 0.000 0.444 504 D N 6.461 126.902 120.400 0.068 0.000 2.325 504 D HA 0.261 4.900 4.640 -0.000 0.000 0.251 504 D C 0.050 176.545 176.300 0.325 0.000 1.196 504 D CA -0.181 53.903 54.000 0.140 0.000 0.866 504 D CB 0.828 41.637 40.800 0.015 0.000 1.101 504 D HN 0.324 nan 8.370 nan 0.000 0.476 505 R N 2.404 123.076 120.500 0.286 0.000 2.536 505 R HA 0.256 4.596 4.340 -0.000 0.000 0.279 505 R C 1.418 177.815 176.300 0.162 0.000 1.001 505 R CA -0.610 55.629 56.100 0.231 0.000 1.027 505 R CB 1.314 31.678 30.300 0.107 0.000 1.096 505 R HN 0.276 nan 8.270 nan 0.000 0.502 506 K N 0.294 120.569 120.400 -0.207 0.000 1.969 506 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 506 K C 1.282 177.701 176.600 -0.302 0.000 1.048 506 K CA 1.673 57.480 56.287 -0.800 0.000 0.948 506 K CB -0.006 32.111 32.500 -0.640 0.000 0.726 506 K HN 0.546 nan 8.250 nan 0.000 0.442 507 H N -0.326 118.627 119.070 -0.194 0.000 2.557 507 H HA 0.129 4.685 4.556 -0.000 0.000 0.281 507 H C 0.295 175.615 175.328 -0.013 0.000 0.990 507 H CA 0.080 56.075 56.048 -0.087 0.000 1.278 507 H CB 0.651 30.365 29.762 -0.080 0.000 1.451 507 H HN 0.063 nan 8.280 nan 0.000 0.516 508 K N 0.906 121.341 120.400 0.059 0.000 2.229 508 K HA 0.185 4.505 4.320 -0.000 0.000 0.250 508 K C 0.115 176.738 176.600 0.039 0.000 1.016 508 K CA -0.071 56.246 56.287 0.050 0.000 0.866 508 K CB 0.502 33.042 32.500 0.068 0.000 1.028 508 K HN 0.094 nan 8.250 nan 0.000 0.514 509 A N 0.761 123.603 122.820 0.037 0.000 2.271 509 A HA 0.529 4.849 4.320 -0.000 0.000 0.288 509 A C -0.271 177.343 177.584 0.051 0.000 1.094 509 A CA -0.293 51.766 52.037 0.037 0.000 0.828 509 A CB 0.557 19.569 19.000 0.020 0.000 1.091 509 A HN 0.749 nan 8.150 nan 0.000 0.493 510 A N -0.137 122.713 122.820 0.050 0.000 2.547 510 A HA 0.446 4.766 4.320 -0.000 0.000 0.233 510 A C 0.392 177.998 177.584 0.037 0.000 1.067 510 A CA 0.615 52.682 52.037 0.050 0.000 0.763 510 A CB -0.544 18.475 19.000 0.031 0.000 1.007 510 A HN 2.055 nan 8.150 nan 0.000 0.506 511 V N 0.169 120.104 119.914 0.036 0.000 2.680 511 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 511 V C -0.313 175.793 176.094 0.020 0.000 1.052 511 V CA -0.886 61.429 62.300 0.025 0.000 0.908 511 V CB 1.304 33.142 31.823 0.024 0.000 1.001 511 V HN 0.961 nan 8.190 nan 0.000 0.431 512 Q N 2.944 122.754 119.800 0.016 0.000 2.295 512 Q HA 0.716 5.056 4.340 -0.000 0.000 0.259 512 Q C -0.987 175.021 176.000 0.013 0.000 0.976 512 Q CA -0.115 55.697 55.803 0.016 0.000 0.923 512 Q CB 1.161 29.907 28.738 0.014 0.000 1.185 512 Q HN 0.902 nan 8.270 nan 0.000 0.410 513 I N 2.921 123.500 120.570 0.014 0.000 2.775 513 I HA 0.289 4.459 4.170 -0.000 0.000 0.295 513 I C -1.336 174.786 176.117 0.007 0.000 1.287 513 I CA -1.008 60.295 61.300 0.005 0.000 1.029 513 I CB 1.832 39.829 38.000 -0.004 0.000 1.282 513 I HN 0.633 nan 8.210 nan 0.000 0.426 514 K N 5.507 125.906 120.400 -0.003 0.000 2.451 514 K HA 0.397 4.717 4.320 -0.000 0.000 0.280 514 K C -0.282 176.299 176.600 -0.031 0.000 1.020 514 K CA 0.026 56.308 56.287 -0.009 0.000 1.008 514 K CB 0.904 33.385 32.500 -0.032 0.000 0.917 514 K HN 0.593 nan 8.250 nan 0.000 0.478 515 A N 6.465 129.273 122.820 -0.021 0.000 2.409 515 A HA 0.317 4.637 4.320 -0.000 0.000 0.262 515 A C -2.151 175.384 177.584 -0.082 0.000 1.113 515 A CA -1.410 50.609 52.037 -0.029 0.000 0.790 515 A CB -0.132 18.876 19.000 0.014 0.000 1.046 515 A HN 0.697 nan 8.150 nan 0.000 0.496 516 P HA 0.248 nan 4.420 nan 0.000 0.272 516 P C -2.715 174.457 177.300 -0.212 0.000 1.240 516 P CA -1.455 61.542 63.100 -0.171 0.000 0.791 516 P CB -0.573 31.040 31.700 -0.145 0.000 0.978 517 P HA 0.101 nan 4.420 nan 0.000 0.266 517 P C -0.448 176.812 177.300 -0.067 0.000 1.193 517 P CA 0.746 63.415 63.100 -0.717 0.000 0.770 517 P CB 0.239 30.783 31.700 -1.927 0.000 0.836 518 L N 3.138 124.635 121.223 0.457 0.000 2.362 518 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 518 L C -0.538 176.711 176.870 0.631 0.000 1.002 518 L CA -0.571 54.572 54.840 0.505 0.000 0.818 518 L CB 1.305 43.520 42.059 0.260 0.000 1.298 518 L HN 0.178 nan 8.230 nan 0.000 0.420 519 L N 3.987 125.435 121.223 0.376 0.000 2.365 519 L HA 0.729 5.069 4.340 -0.000 0.000 0.273 519 L C -1.054 175.904 176.870 0.148 0.000 1.000 519 L CA -0.869 54.106 54.840 0.226 0.000 0.819 519 L CB 2.182 44.334 42.059 0.156 0.000 1.284 519 L HN 0.255 nan 8.230 nan 0.000 0.418 520 V N 0.581 120.588 119.914 0.155 0.000 2.789 520 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 520 V C -0.045 176.141 176.094 0.152 0.000 1.073 520 V CA -0.594 61.742 62.300 0.060 0.000 0.921 520 V CB 2.378 34.174 31.823 -0.045 0.000 1.009 520 V HN 0.873 nan 8.190 nan 0.000 0.426 521 T N 0.073 114.674 114.554 0.078 0.000 2.885 521 T HA 0.860 5.210 4.350 -0.000 0.000 0.285 521 T C -0.477 174.268 174.700 0.075 0.000 1.019 521 T CA -0.687 61.480 62.100 0.112 0.000 1.010 521 T CB 1.845 70.757 68.868 0.074 0.000 1.022 521 T HN 0.891 nan 8.240 nan 0.000 0.466 522 S N 0.409 116.186 115.700 0.128 0.000 2.578 522 S HA 0.337 4.807 4.470 -0.000 0.000 0.272 522 S C -0.182 174.500 174.600 0.136 0.000 1.145 522 S CA -0.800 57.485 58.200 0.142 0.000 0.835 522 S CB 1.028 64.426 63.200 0.330 0.000 1.104 522 S HN 0.847 nan 8.310 nan 0.000 0.458 523 N N 1.111 119.878 118.700 0.112 0.000 2.424 523 N HA 0.265 5.005 4.740 -0.000 0.000 0.178 523 N C -0.142 175.420 175.510 0.088 0.000 1.060 523 N CA 0.442 53.548 53.050 0.094 0.000 0.901 523 N CB 0.075 38.609 38.487 0.078 0.000 0.979 523 N HN 0.477 nan 8.380 nan 0.000 0.451 524 I N 1.141 121.778 120.570 0.112 0.000 2.337 524 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 524 I C -0.192 175.916 176.117 -0.015 0.000 1.046 524 I CA -0.408 60.923 61.300 0.052 0.000 1.324 524 I CB 0.656 38.649 38.000 -0.013 0.000 1.409 524 I HN -0.027 nan 8.210 nan 0.000 0.494 525 D N 6.509 126.889 120.400 -0.034 0.000 2.402 525 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 525 D C 1.133 177.335 176.300 -0.163 0.000 1.226 525 D CA -0.257 53.686 54.000 -0.096 0.000 0.918 525 D CB 1.159 41.927 40.800 -0.052 0.000 1.043 525 D HN 0.377 nan 8.370 nan 0.000 0.506 526 V N 2.342 122.041 119.914 -0.357 0.000 2.427 526 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 526 V C 2.115 178.139 176.094 -0.118 0.000 1.051 526 V CA 1.238 63.322 62.300 -0.359 0.000 1.048 526 V CB -0.855 30.495 31.823 -0.789 0.000 0.666 526 V HN 0.371 nan 8.190 nan 0.000 0.456 527 Q N 1.207 120.846 119.800 -0.267 0.000 2.181 527 Q HA -0.034 4.306 4.340 -0.000 0.000 0.205 527 Q C 2.148 177.830 176.000 -0.529 0.000 0.980 527 Q CA 2.259 57.758 55.803 -0.508 0.000 0.862 527 Q CB -0.672 27.866 28.738 -0.333 0.000 0.905 527 Q HN 0.798 nan 8.270 nan 0.000 0.429 528 A N -0.797 121.885 122.820 -0.229 0.000 2.178 528 A HA 0.054 4.374 4.320 -0.000 0.000 0.211 528 A C 0.405 177.973 177.584 -0.028 0.000 1.157 528 A CA 0.139 52.100 52.037 -0.126 0.000 0.780 528 A CB 0.094 19.052 19.000 -0.071 0.000 0.828 528 A HN 0.212 nan 8.150 nan 0.000 0.476 529 E N 0.505 120.745 120.200 0.067 0.000 2.115 529 E HA 0.342 4.692 4.350 -0.000 0.000 0.282 529 E C -0.275 176.413 176.600 0.146 0.000 0.987 529 E CA -0.269 56.202 56.400 0.119 0.000 0.797 529 E CB 0.951 30.785 29.700 0.224 0.000 1.086 529 E HN 0.325 nan 8.360 nan 0.000 0.397 530 D N 3.229 123.644 120.400 0.024 0.000 2.178 530 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 530 D C 1.537 177.742 176.300 -0.158 0.000 0.980 530 D CA 0.942 54.924 54.000 -0.031 0.000 0.842 530 D CB -0.022 40.745 40.800 -0.055 0.000 0.948 530 D HN 0.485 nan 8.370 nan 0.000 0.472 531 R N 0.208 120.571 120.500 -0.229 0.000 2.280 531 R HA -0.069 4.271 4.340 -0.000 0.000 0.207 531 R C 0.504 176.554 176.300 -0.417 0.000 1.043 531 R CA 0.687 56.579 56.100 -0.347 0.000 1.006 531 R CB -0.525 29.518 30.300 -0.428 0.000 0.885 531 R HN 0.294 nan 8.270 nan 0.000 0.467 532 Y N 0.997 121.240 120.300 -0.095 0.000 2.708 532 Y HA 0.122 4.672 4.550 -0.000 0.000 0.287 532 Y C 1.575 177.195 175.900 -0.467 0.000 1.145 532 Y CA -0.858 57.157 58.100 -0.141 0.000 1.249 532 Y CB 0.526 38.925 38.460 -0.101 0.000 1.152 532 Y HN -0.030 nan 8.280 nan 0.000 0.532 533 L N -0.001 120.877 121.223 -0.576 0.000 2.034 533 L HA -0.318 4.022 4.340 -0.000 0.000 0.217 533 L C 1.463 177.801 176.870 -0.886 0.000 1.077 533 L CA 2.239 56.435 54.840 -1.073 0.000 0.769 533 L CB -0.666 40.879 42.059 -0.857 0.000 0.890 533 L HN 0.365 nan 8.230 nan 0.000 0.435 534 Y N -1.250 118.907 120.300 -0.239 0.000 2.616 534 Y HA -0.017 4.533 4.550 -0.000 0.000 0.296 534 Y C 2.016 177.891 175.900 -0.042 0.000 1.154 534 Y CA 0.206 58.244 58.100 -0.102 0.000 1.325 534 Y CB -0.079 38.360 38.460 -0.036 0.000 1.007 534 Y HN 0.226 nan 8.280 nan 0.000 0.542 535 L N -1.611 119.632 121.223 0.033 0.000 2.477 535 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 535 L C 1.798 178.725 176.870 0.096 0.000 1.106 535 L CA 0.346 55.233 54.840 0.079 0.000 0.851 535 L CB -0.383 41.698 42.059 0.037 0.000 0.994 535 L HN 0.394 nan 8.230 nan 0.000 0.462 536 H N -0.006 119.052 119.070 -0.020 0.000 2.319 536 H HA -0.175 4.381 4.556 -0.000 0.000 0.297 536 H C 2.485 177.796 175.328 -0.027 0.000 1.097 536 H CA 1.519 57.535 56.048 -0.053 0.000 1.285 536 H CB 0.118 29.842 29.762 -0.064 0.000 1.368 536 H HN 0.395 nan 8.280 nan 0.000 0.495 537 S N 1.158 116.941 115.700 0.138 0.000 2.423 537 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 537 S C 1.788 176.436 174.600 0.079 0.000 1.014 537 S CA 0.946 59.202 58.200 0.093 0.000 0.965 537 S CB -0.142 63.116 63.200 0.097 0.000 0.785 537 S HN 0.540 nan 8.310 nan 0.000 0.495 538 R N 0.604 121.159 120.500 0.092 0.000 2.362 538 R HA 0.410 4.750 4.340 -0.000 0.000 0.227 538 R C -0.658 175.694 176.300 0.086 0.000 0.905 538 R CA -0.101 56.055 56.100 0.093 0.000 1.067 538 R CB 0.101 30.471 30.300 0.117 0.000 1.078 538 R HN 0.271 nan 8.270 nan 0.000 0.516 539 V N 1.970 121.918 119.914 0.056 0.000 2.443 539 V HA 0.207 4.327 4.120 -0.000 0.000 0.293 539 V C -0.599 175.479 176.094 -0.028 0.000 1.021 539 V CA -0.787 61.532 62.300 0.033 0.000 0.848 539 V CB 1.688 33.512 31.823 0.002 0.000 0.998 539 V HN 0.163 nan 8.190 nan 0.000 0.424 540 Q N 2.286 122.067 119.800 -0.031 0.000 2.295 540 Q HA 0.428 4.768 4.340 -0.000 0.000 0.259 540 Q C -0.145 175.714 176.000 -0.235 0.000 0.976 540 Q CA -0.019 55.699 55.803 -0.142 0.000 0.923 540 Q CB 1.326 29.997 28.738 -0.112 0.000 1.185 540 Q HN 0.752 nan 8.270 nan 0.000 0.410 541 T N 3.360 117.711 114.554 -0.338 0.000 2.795 541 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 541 T C -0.814 173.569 174.700 -0.528 0.000 0.980 541 T CA -0.316 61.589 62.100 -0.325 0.000 1.012 541 T CB 0.329 69.056 68.868 -0.234 0.000 0.936 541 T HN 0.263 nan 8.240 nan 0.000 0.457 542 F N 2.342 122.064 119.950 -0.381 0.000 2.375 542 F HA 0.454 4.981 4.527 -0.000 0.000 0.361 542 F C 0.846 176.503 175.800 -0.238 0.000 1.117 542 F CA -1.048 56.766 58.000 -0.310 0.000 1.037 542 F CB 1.169 39.848 39.000 -0.535 0.000 1.192 542 F HN 0.217 nan 8.300 nan 0.000 0.452 543 R N 3.191 123.749 120.500 0.097 0.000 2.216 543 R HA 0.335 4.675 4.340 -0.000 0.000 0.332 543 R C -1.306 175.219 176.300 0.375 0.000 1.056 543 R CA -0.312 55.864 56.100 0.128 0.000 0.901 543 R CB 0.405 30.745 30.300 0.067 0.000 1.039 543 R HN 0.316 nan 8.270 nan 0.000 0.456 544 F N 2.961 122.967 119.950 0.094 0.000 2.334 544 F HA 0.233 4.760 4.527 -0.000 0.000 0.367 544 F C 1.077 176.882 175.800 0.010 0.000 1.115 544 F CA -0.886 57.138 58.000 0.041 0.000 1.116 544 F CB 1.251 40.312 39.000 0.102 0.000 1.230 544 F HN 0.512 nan 8.300 nan 0.000 0.484 545 E N 0.931 121.194 120.200 0.106 0.000 2.340 545 E HA 0.022 4.372 4.350 -0.000 0.000 0.198 545 E C 0.268 176.848 176.600 -0.034 0.000 0.961 545 E CA 0.336 56.754 56.400 0.029 0.000 0.905 545 E CB 0.367 30.060 29.700 -0.013 0.000 0.884 545 E HN 0.458 nan 8.360 nan 0.000 0.491 546 Q N 1.932 121.644 119.800 -0.146 0.000 2.279 546 Q HA 0.321 4.660 4.340 -0.000 0.000 0.256 546 Q C -2.232 173.772 176.000 0.006 0.000 0.937 546 Q CA -2.206 53.465 55.803 -0.219 0.000 0.933 546 Q CB 0.899 29.204 28.738 -0.722 0.000 1.189 546 Q HN 0.011 nan 8.270 nan 0.000 0.417 547 P HA 0.334 nan 4.420 nan 0.000 0.277 547 P C -0.541 176.900 177.300 0.234 0.000 1.271 547 P CA -0.383 62.807 63.100 0.150 0.000 0.795 547 P CB 0.784 32.541 31.700 0.095 0.000 1.101 557 F N 2.057 121.921 119.950 -0.143 0.000 2.545 557 F HA 0.444 4.971 4.527 -0.000 0.000 0.348 557 F C 0.249 175.915 175.800 -0.224 0.000 1.163 557 F CA 0.731 58.618 58.000 -0.188 0.000 1.331 557 F CB 0.439 39.307 39.000 -0.221 0.000 1.138 557 F HN 0.276 nan 8.300 nan 0.000 0.602 558 N N 4.600 122.598 118.700 -1.169 0.000 2.324 558 N HA 0.378 5.118 4.740 -0.000 0.000 0.285 558 N C -1.569 173.330 175.510 -1.019 0.000 1.076 558 N CA -0.499 52.035 53.050 -0.861 0.000 0.864 558 N CB 1.718 39.928 38.487 -0.461 0.000 1.632 558 N HN 0.453 nan 8.380 nan 0.000 0.478 559 I N 2.059 122.212 120.570 -0.694 0.000 2.339 559 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 559 I C 1.063 177.014 176.117 -0.277 0.000 0.994 559 I CA -0.614 60.371 61.300 -0.526 0.000 1.191 559 I CB 1.427 39.122 38.000 -0.508 0.000 1.343 559 I HN 0.488 nan 8.210 nan 0.000 0.458 560 T N 0.218 114.644 114.554 -0.214 0.000 2.897 560 T HA 0.225 4.575 4.350 -0.000 0.000 0.278 560 T C 0.790 175.554 174.700 0.107 0.000 0.981 560 T CA -0.536 61.531 62.100 -0.056 0.000 0.973 560 T CB 1.819 70.654 68.868 -0.055 0.000 1.092 560 T HN 0.440 nan 8.240 nan 0.000 0.543 561 D N 0.789 121.330 120.400 0.235 0.000 2.104 561 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 561 D C 2.342 178.823 176.300 0.303 0.000 0.994 561 D CA 1.863 56.120 54.000 0.429 0.000 0.830 561 D CB -0.844 40.233 40.800 0.462 0.000 0.959 561 D HN 0.753 nan 8.370 nan 0.000 0.452 562 A N 0.993 123.924 122.820 0.185 0.000 2.024 562 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 562 A C 1.748 179.388 177.584 0.093 0.000 1.164 562 A CA 1.624 53.746 52.037 0.142 0.000 0.643 562 A CB -0.314 18.742 19.000 0.093 0.000 0.806 562 A HN 0.073 nan 8.150 nan 0.000 0.451 563 D N -0.987 119.414 120.400 0.002 0.000 2.097 563 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 563 D C 1.704 177.960 176.300 -0.073 0.000 0.989 563 D CA 1.153 55.093 54.000 -0.098 0.000 0.827 563 D CB -0.412 40.205 40.800 -0.305 0.000 0.966 563 D HN 0.775 nan 8.370 nan 0.000 0.456 564 W N 1.714 122.963 121.300 -0.084 0.000 2.388 564 W HA -0.043 4.617 4.660 -0.000 0.000 0.294 564 W C 2.555 178.991 176.519 -0.138 0.000 1.212 564 W CA 0.355 57.561 57.345 -0.231 0.000 1.271 564 W CB -0.060 28.937 29.460 -0.773 0.000 1.126 564 W HN -0.070 nan 8.180 nan 0.000 0.535 565 K N 0.448 120.890 120.400 0.070 0.000 2.032 565 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 565 K C 2.343 179.144 176.600 0.335 0.000 1.048 565 K CA 1.912 58.379 56.287 0.300 0.000 0.927 565 K CB -0.608 32.089 32.500 0.328 0.000 0.712 565 K HN 0.050 nan 8.250 nan 0.000 0.441 566 S N -0.037 115.830 115.700 0.279 0.000 2.370 566 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 566 S C 1.822 176.623 174.600 0.334 0.000 1.033 566 S CA 1.326 59.704 58.200 0.296 0.000 1.011 566 S CB -0.533 62.848 63.200 0.302 0.000 0.852 566 S HN 0.459 nan 8.310 nan 0.000 0.457 567 F N 1.001 121.080 119.950 0.214 0.000 2.069 567 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 567 F C 1.688 177.522 175.800 0.057 0.000 1.113 567 F CA 1.892 59.967 58.000 0.124 0.000 1.214 567 F CB -0.601 38.444 39.000 0.075 0.000 0.978 567 F HN 0.285 nan 8.300 nan 0.000 0.474 568 F N -0.404 119.777 119.950 0.386 0.000 2.146 568 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 568 F C 2.348 178.356 175.800 0.347 0.000 1.096 568 F CA 1.327 59.546 58.000 0.364 0.000 1.275 568 F CB -1.065 38.279 39.000 0.573 0.000 1.008 568 F HN -0.216 nan 8.300 nan 0.000 0.480 569 V N 0.156 120.323 119.914 0.422 0.000 2.287 569 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 569 V C 2.503 178.658 176.094 0.101 0.000 1.053 569 V CA 2.201 64.629 62.300 0.214 0.000 1.027 569 V CB -0.550 31.348 31.823 0.125 0.000 0.646 569 V HN 0.187 nan 8.190 nan 0.000 0.447 570 R N 0.147 120.631 120.500 -0.027 0.000 2.092 570 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 570 R C 1.525 177.662 176.300 -0.272 0.000 1.119 570 R CA 1.626 57.590 56.100 -0.226 0.000 0.970 570 R CB -0.272 29.699 30.300 -0.548 0.000 0.864 570 R HN 0.513 nan 8.270 nan 0.000 0.440 571 L N 0.087 121.123 121.223 -0.313 0.000 2.928 571 L HA 0.134 4.474 4.340 -0.000 0.000 0.246 571 L C 1.233 178.045 176.870 -0.097 0.000 1.239 571 L CA -0.544 54.091 54.840 -0.341 0.000 1.035 571 L CB -0.093 41.548 42.059 -0.697 0.000 1.360 571 L HN 0.320 nan 8.230 nan 0.000 0.529 572 W N 1.685 122.918 121.300 -0.113 0.000 2.329 572 W HA -0.198 4.462 4.660 -0.000 0.000 0.324 572 W C 1.843 178.351 176.519 -0.019 0.000 1.222 572 W CA 2.204 59.547 57.345 -0.003 0.000 1.270 572 W CB -0.148 29.326 29.460 0.024 0.000 1.167 572 W HN 0.360 nan 8.180 nan 0.000 0.467 573 G N 0.230 109.122 108.800 0.153 0.000 2.418 573 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 573 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 573 G C 1.494 176.364 174.900 -0.050 0.000 1.158 573 G CA 1.048 46.175 45.100 0.044 0.000 0.771 573 G HN 0.211 nan 8.290 nan 0.000 0.545 574 R N -0.369 120.086 120.500 -0.076 0.000 2.285 574 R HA 0.223 4.563 4.340 -0.000 0.000 0.213 574 R C 1.874 178.099 176.300 -0.125 0.000 1.068 574 R CA 0.416 56.452 56.100 -0.106 0.000 1.004 574 R CB -0.245 29.968 30.300 -0.145 0.000 0.873 574 R HN 0.383 nan 8.270 nan 0.000 0.467 575 L N -0.319 120.813 121.223 -0.152 0.000 2.667 575 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 575 L C -0.127 176.645 176.870 -0.162 0.000 1.138 575 L CA -0.171 54.579 54.840 -0.150 0.000 0.921 575 L CB 0.190 42.161 42.059 -0.146 0.000 1.180 575 L HN 0.172 nan 8.230 nan 0.000 0.487 576 D N 1.100 121.403 120.400 -0.162 0.000 2.735 576 D HA -0.222 4.418 4.640 -0.000 0.000 0.235 576 D C 0.198 176.355 176.300 -0.239 0.000 1.175 576 D CA 0.673 54.582 54.000 -0.151 0.000 0.683 576 D CB -0.822 39.924 40.800 -0.090 0.000 1.008 576 D HN 0.255 nan 8.370 nan 0.000 0.416 577 L N 2.243 123.195 121.223 -0.453 0.000 2.872 577 L HA 0.297 4.637 4.340 -0.000 0.000 0.245 577 L C 1.430 178.111 176.870 -0.315 0.000 1.211 577 L CA -0.674 53.762 54.840 -0.673 0.000 1.013 577 L CB -0.576 40.527 42.059 -1.593 0.000 1.326 577 L HN 0.349 nan 8.230 nan 0.000 0.525 578 I N 0.000 120.525 120.570 -0.075 0.000 2.984 578 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 578 I CA 0.000 61.368 61.300 0.113 0.000 1.566 578 I CB 0.000 38.034 38.000 0.057 0.000 1.214 578 I HN 0.000 nan 8.210 nan 0.000 0.494