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 2zit_1_F DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.382 177.584 -0.336 0.000 1.274 399 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 399 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 400 F N 1.676 121.593 119.950 -0.055 0.000 2.683 400 F HA 0.263 4.790 4.527 0.000 0.000 0.306 400 F C 1.179 176.976 175.800 -0.006 0.000 1.102 400 F CA 0.205 58.156 58.000 -0.081 0.000 1.244 400 F CB 0.745 39.637 39.000 -0.180 0.000 1.029 400 F HN 0.516 nan 8.300 nan 0.000 0.545 401 L N -0.056 121.278 121.223 0.185 0.000 2.611 401 L HA 0.399 4.739 4.340 0.000 0.000 0.229 401 L C 1.321 178.363 176.870 0.286 0.000 1.137 401 L CA 0.184 55.210 54.840 0.311 0.000 0.901 401 L CB -0.805 41.405 42.059 0.252 0.000 1.098 401 L HN 0.298 nan 8.230 nan 0.000 0.456 402 G N 1.536 110.410 108.800 0.124 0.000 2.698 402 G HA2 -0.259 3.701 3.960 0.000 0.000 0.233 402 G HA3 -0.259 3.701 3.960 0.000 0.000 0.233 402 G C -0.931 173.995 174.900 0.042 0.000 1.352 402 G CA -0.089 45.036 45.100 0.043 0.000 0.879 402 G HN 0.445 nan 8.290 nan 0.000 0.567 403 D N -0.192 120.212 120.400 0.007 0.000 2.252 403 D HA 0.832 5.472 4.640 0.000 0.000 0.245 403 D C 0.726 177.032 176.300 0.009 0.000 1.009 403 D CA 0.555 54.562 54.000 0.011 0.000 0.870 403 D CB 1.489 42.286 40.800 -0.006 0.000 1.251 403 D HN 1.985 nan 8.370 nan 0.000 0.460 404 G N -0.547 108.268 108.800 0.024 0.000 2.332 404 G HA2 0.463 4.423 3.960 0.000 0.000 0.265 404 G HA3 0.463 4.423 3.960 0.000 0.000 0.265 404 G C -0.037 174.889 174.900 0.043 0.000 1.329 404 G CA -0.413 44.701 45.100 0.024 0.000 0.949 404 G HN 0.777 nan 8.290 nan 0.000 0.476 405 G N -0.780 108.048 108.800 0.046 0.000 2.684 405 G HA2 0.457 4.417 3.960 0.000 0.000 0.255 405 G HA3 0.457 4.417 3.960 0.000 0.000 0.255 405 G C -0.550 174.391 174.900 0.070 0.000 1.219 405 G CA 0.272 45.400 45.100 0.047 0.000 0.901 405 G HN 0.642 nan 8.290 nan 0.000 0.548 406 D N -0.757 119.670 120.400 0.045 0.000 2.383 406 D HA 0.292 4.932 4.640 0.000 0.000 0.252 406 D C 0.199 176.529 176.300 0.049 0.000 1.166 406 D CA 0.067 54.090 54.000 0.039 0.000 0.879 406 D CB 1.506 42.289 40.800 -0.027 0.000 1.164 406 D HN 0.080 nan 8.370 nan 0.000 0.462 407 V N 3.061 123.050 119.914 0.125 0.000 2.455 407 V HA 0.336 4.456 4.120 0.000 0.000 0.273 407 V C 0.442 176.496 176.094 -0.066 0.000 1.045 407 V CA -0.087 62.260 62.300 0.079 0.000 0.976 407 V CB 0.534 32.441 31.823 0.140 0.000 0.993 407 V HN 0.728 nan 8.190 nan 0.000 0.475 408 S N 4.981 120.554 115.700 -0.210 0.000 2.667 408 S HA 0.827 5.297 4.470 0.000 0.000 0.292 408 S C -1.127 173.234 174.600 -0.399 0.000 1.126 408 S CA -0.759 57.290 58.200 -0.251 0.000 0.881 408 S CB 1.855 64.995 63.200 -0.099 0.000 1.132 408 S HN 0.230 nan 8.310 nan 0.000 0.492 409 F N 1.067 121.064 119.950 0.077 0.000 2.444 409 F HA 0.769 5.296 4.527 0.000 0.000 0.342 409 F C 0.626 176.461 175.800 0.058 0.000 1.121 409 F CA -0.293 57.746 58.000 0.066 0.000 0.997 409 F CB 2.092 41.128 39.000 0.059 0.000 1.130 409 F HN 0.737 nan 8.300 nan 0.000 0.454 410 S N 0.254 116.093 115.700 0.230 0.000 2.595 410 S HA 0.370 4.840 4.470 0.000 0.000 0.281 410 S C 0.802 175.484 174.600 0.137 0.000 1.117 410 S CA -0.071 58.219 58.200 0.150 0.000 0.873 410 S CB 1.350 64.610 63.200 0.101 0.000 1.108 410 S HN 0.773 nan 8.310 nan 0.000 0.477 411 T N 1.421 116.037 114.554 0.104 0.000 2.881 411 T HA -0.062 4.288 4.350 0.000 0.000 0.270 411 T C 1.477 176.225 174.700 0.081 0.000 1.068 411 T CA 0.892 63.043 62.100 0.085 0.000 1.131 411 T CB -0.378 68.529 68.868 0.065 0.000 0.871 411 T HN 0.672 nan 8.240 nan 0.000 0.479 412 R N 1.429 121.976 120.500 0.079 0.000 2.189 412 R HA 0.371 4.711 4.340 0.000 0.000 0.223 412 R C 1.266 177.619 176.300 0.088 0.000 1.092 412 R CA 0.516 56.660 56.100 0.073 0.000 0.989 412 R CB -0.297 30.041 30.300 0.063 0.000 0.876 412 R HN 0.624 nan 8.270 nan 0.000 0.457 413 G N -0.460 108.406 108.800 0.109 0.000 2.402 413 G HA2 -0.140 3.820 3.960 0.000 0.000 0.666 413 G HA3 -0.140 3.820 3.960 0.000 0.000 0.666 413 G C -0.723 174.261 174.900 0.139 0.000 1.402 413 G CA -1.104 44.075 45.100 0.132 0.000 0.920 413 G HN -0.035 nan 8.290 nan 0.000 0.651 414 T N 2.859 117.515 114.554 0.170 0.000 2.908 414 T HA 0.299 4.649 4.350 0.000 0.000 0.301 414 T C 0.464 175.212 174.700 0.080 0.000 1.019 414 T CA 0.255 62.414 62.100 0.099 0.000 1.152 414 T CB 0.707 69.629 68.868 0.090 0.000 0.966 414 T HN 0.510 nan 8.240 nan 0.000 0.540 415 Q N 2.802 122.604 119.800 0.004 0.000 2.261 415 Q HA 0.210 4.550 4.340 0.000 0.000 0.252 415 Q C 0.558 176.612 176.000 0.089 0.000 0.915 415 Q CA -0.372 55.456 55.803 0.042 0.000 0.915 415 Q CB 0.760 29.504 28.738 0.010 0.000 1.204 415 Q HN 0.652 nan 8.270 nan 0.000 0.421 416 N N 1.273 120.039 118.700 0.110 0.000 2.754 416 N HA -0.195 4.545 4.740 0.000 0.000 0.248 416 N C -1.363 174.286 175.510 0.232 0.000 1.093 416 N CA 0.737 53.863 53.050 0.126 0.000 0.699 416 N CB -0.750 37.798 38.487 0.101 0.000 1.016 416 N HN 0.681 nan 8.380 nan 0.000 0.552 417 W N 1.858 123.161 121.300 0.005 0.000 2.563 417 W HA 0.281 4.941 4.660 0.000 0.000 0.301 417 W C -0.072 176.468 176.519 0.034 0.000 1.006 417 W CA -0.218 57.139 57.345 0.020 0.000 1.382 417 W CB 0.715 30.186 29.460 0.019 0.000 1.262 417 W HN 0.071 nan 8.180 nan 0.000 0.403 418 T N -0.387 114.000 114.554 -0.277 0.000 2.912 418 T HA 0.279 4.629 4.350 0.000 0.000 0.280 418 T C 0.982 175.475 174.700 -0.345 0.000 0.989 418 T CA -0.556 61.419 62.100 -0.207 0.000 0.995 418 T CB 1.904 70.686 68.868 -0.142 0.000 1.077 418 T HN 0.088 nan 8.240 nan 0.000 0.531 419 V N 1.195 121.010 119.914 -0.165 0.000 2.407 419 V HA -0.111 4.009 4.120 0.000 0.000 0.248 419 V C 2.691 178.674 176.094 -0.185 0.000 1.055 419 V CA 1.987 64.206 62.300 -0.135 0.000 1.049 419 V CB -1.131 30.660 31.823 -0.053 0.000 0.662 419 V HN 0.850 nan 8.190 nan 0.000 0.455 420 E N 0.108 120.203 120.200 -0.175 0.000 2.072 420 E HA -0.184 4.166 4.350 0.000 0.000 0.191 420 E C 2.319 178.786 176.600 -0.221 0.000 0.985 420 E CA 1.107 57.414 56.400 -0.154 0.000 0.801 420 E CB -0.411 29.221 29.700 -0.112 0.000 0.750 420 E HN 0.491 nan 8.360 nan 0.000 0.452 421 R N 0.338 120.633 120.500 -0.343 0.000 2.120 421 R HA -0.137 4.203 4.340 0.000 0.000 0.234 421 R C 2.110 178.058 176.300 -0.586 0.000 1.123 421 R CA 0.908 56.733 56.100 -0.457 0.000 0.975 421 R CB -0.233 29.713 30.300 -0.590 0.000 0.866 421 R HN 0.224 nan 8.270 nan 0.000 0.446 422 L N 0.847 121.676 121.223 -0.656 0.000 2.027 422 L HA -0.090 4.250 4.340 0.000 0.000 0.206 422 L C 1.904 178.736 176.870 -0.063 0.000 1.074 422 L CA 1.654 56.286 54.840 -0.347 0.000 0.745 422 L CB -0.427 41.561 42.059 -0.119 0.000 0.898 422 L HN 0.217 nan 8.230 nan 0.000 0.433 423 L N -0.557 120.619 121.223 -0.079 0.000 2.127 423 L HA -0.243 4.097 4.340 0.000 0.000 0.211 423 L C 2.661 179.552 176.870 0.035 0.000 1.089 423 L CA 1.654 56.493 54.840 -0.001 0.000 0.757 423 L CB -0.687 41.351 42.059 -0.034 0.000 0.899 423 L HN 0.562 nan 8.230 nan 0.000 0.434 424 Q N 0.294 120.074 119.800 -0.034 0.000 1.994 424 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 424 Q C 2.383 178.385 176.000 0.004 0.000 0.976 424 Q CA 1.673 57.460 55.803 -0.026 0.000 0.828 424 Q CB -0.085 28.612 28.738 -0.068 0.000 0.894 424 Q HN 0.461 nan 8.270 nan 0.000 0.432 425 A N 0.298 123.124 122.820 0.010 0.000 1.917 425 A HA -0.289 4.031 4.320 0.000 0.000 0.219 425 A C 1.833 179.441 177.584 0.040 0.000 1.182 425 A CA 2.086 54.164 52.037 0.069 0.000 0.633 425 A CB -1.158 17.969 19.000 0.212 0.000 0.819 425 A HN 0.719 nan 8.150 nan 0.000 0.448 426 H N -0.454 118.608 119.070 -0.013 0.000 2.290 426 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 426 H C 2.260 177.574 175.328 -0.023 0.000 1.087 426 H CA 2.228 58.256 56.048 -0.033 0.000 1.291 426 H CB -0.210 29.588 29.762 0.060 0.000 1.369 426 H HN 0.440 nan 8.280 nan 0.000 0.492 427 R N 0.195 120.696 120.500 0.002 0.000 2.083 427 R HA -0.187 4.153 4.340 0.000 0.000 0.237 427 R C 2.369 178.629 176.300 -0.067 0.000 1.137 427 R CA 2.179 58.253 56.100 -0.044 0.000 0.951 427 R CB -0.152 30.163 30.300 0.024 0.000 0.851 427 R HN 0.571 nan 8.270 nan 0.000 0.434 428 Q N 0.113 119.890 119.800 -0.040 0.000 2.234 428 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 428 Q C 2.246 178.246 176.000 -0.001 0.000 0.980 428 Q CA 1.315 57.104 55.803 -0.023 0.000 0.869 428 Q CB -0.037 28.684 28.738 -0.027 0.000 0.912 428 Q HN 0.423 nan 8.270 nan 0.000 0.436 429 L N 0.433 121.619 121.223 -0.062 0.000 2.023 429 L HA -0.169 4.171 4.340 0.000 0.000 0.205 429 L C 2.260 179.159 176.870 0.047 0.000 1.073 429 L CA 1.141 55.947 54.840 -0.057 0.000 0.745 429 L CB -0.261 41.551 42.059 -0.412 0.000 0.900 429 L HN 0.220 nan 8.230 nan 0.000 0.435 430 E N 0.047 120.193 120.200 -0.090 0.000 2.130 430 E HA -0.276 4.074 4.350 0.000 0.000 0.196 430 E C 1.964 178.576 176.600 0.019 0.000 0.998 430 E CA 1.428 57.805 56.400 -0.038 0.000 0.806 430 E CB -0.060 29.565 29.700 -0.124 0.000 0.738 430 E HN 0.529 nan 8.360 nan 0.000 0.459 431 E N 0.089 120.298 120.200 0.015 0.000 2.265 431 E HA -0.141 4.209 4.350 0.000 0.000 0.196 431 E C 1.594 178.229 176.600 0.057 0.000 0.996 431 E CA 0.585 57.001 56.400 0.026 0.000 0.832 431 E CB 0.047 29.755 29.700 0.013 0.000 0.756 431 E HN 0.118 nan 8.360 nan 0.000 0.491 432 R N -0.755 119.820 120.500 0.126 0.000 2.362 432 R HA 0.141 4.481 4.340 0.000 0.000 0.227 432 R C 0.668 177.028 176.300 0.100 0.000 0.905 432 R CA 0.444 56.650 56.100 0.176 0.000 1.067 432 R CB 1.020 31.522 30.300 0.337 0.000 1.078 432 R HN 0.165 nan 8.270 nan 0.000 0.516 433 G N 0.316 109.145 108.800 0.048 0.000 2.140 433 G HA2 -0.273 3.687 3.960 0.000 0.000 0.211 433 G HA3 -0.273 3.687 3.960 0.000 0.000 0.211 433 G C -0.459 174.322 174.900 -0.199 0.000 1.013 433 G CA -0.472 44.576 45.100 -0.087 0.000 0.705 433 G HN 0.221 nan 8.290 nan 0.000 0.508 434 Y N -1.402 118.908 120.300 0.017 0.000 2.453 434 Y HA 0.712 5.262 4.550 0.000 0.000 0.326 434 Y C 0.469 176.427 175.900 0.096 0.000 1.186 434 Y CA -0.637 57.490 58.100 0.046 0.000 1.200 434 Y CB 2.292 40.764 38.460 0.020 0.000 1.247 434 Y HN 0.388 nan 8.280 nan 0.000 0.482 435 V N 3.801 123.908 119.914 0.322 0.000 2.668 435 V HA 0.383 4.503 4.120 0.000 0.000 0.304 435 V C -1.332 174.902 176.094 0.232 0.000 1.071 435 V CA -1.111 61.338 62.300 0.248 0.000 0.894 435 V CB 1.083 32.938 31.823 0.053 0.000 1.008 435 V HN 0.619 nan 8.190 nan 0.000 0.425 436 F N 7.059 127.035 119.950 0.043 0.000 2.578 436 F HA 0.402 4.929 4.527 0.000 0.000 0.381 436 F C 0.863 176.505 175.800 -0.263 0.000 1.069 436 F CA 1.035 58.764 58.000 -0.452 0.000 1.231 436 F CB 1.468 40.261 39.000 -0.346 0.000 1.086 436 F HN 0.465 nan 8.300 nan 0.000 0.564 437 V N 2.694 122.002 119.914 -1.010 0.000 3.548 437 V HA 0.739 4.859 4.120 0.000 0.000 0.279 437 V C 0.651 176.254 176.094 -0.818 0.000 1.446 437 V CA 0.433 62.331 62.300 -0.669 0.000 1.023 437 V CB -0.294 31.378 31.823 -0.252 0.000 0.820 437 V HN 1.295 nan 8.190 nan 0.000 0.438 438 G N -0.845 107.087 108.800 -1.447 0.000 2.341 438 G HA2 0.349 4.309 3.960 0.000 0.000 0.293 438 G HA3 0.349 4.309 3.960 0.000 0.000 0.293 438 G C -1.892 172.704 174.900 -0.506 0.000 1.298 438 G CA -0.688 43.917 45.100 -0.826 0.000 0.868 438 G HN 0.117 nan 8.290 nan 0.000 0.540 439 Y N -0.401 119.905 120.300 0.011 0.000 2.453 439 Y HA 0.735 5.285 4.550 -0.000 0.000 0.326 439 Y C 0.375 176.346 175.900 0.118 0.000 1.186 439 Y CA -0.200 57.977 58.100 0.130 0.000 1.200 439 Y CB 2.192 40.758 38.460 0.177 0.000 1.247 439 Y HN 0.797 nan 8.280 nan 0.000 0.482 440 H N 0.058 119.245 119.070 0.195 0.000 3.108 440 H HA 0.517 5.073 4.556 -0.000 0.000 0.329 440 H C -0.565 174.798 175.328 0.058 0.000 0.978 440 H CA -0.613 55.465 56.048 0.049 0.000 1.413 440 H CB 0.823 30.592 29.762 0.012 0.000 1.670 440 H HN 0.854 nan 8.280 nan 0.000 0.512 441 G N 2.856 111.494 108.800 -0.271 0.000 2.377 441 G HA2 0.494 4.454 3.960 0.000 0.000 0.299 441 G HA3 0.494 4.454 3.960 0.000 0.000 0.299 441 G C -0.717 174.037 174.900 -0.243 0.000 1.150 441 G CA 0.065 45.077 45.100 -0.148 0.000 0.847 441 G HN 0.691 nan 8.290 nan 0.000 0.501 442 T N -0.028 114.465 114.554 -0.101 0.000 2.677 442 T HA 0.523 4.873 4.350 0.000 0.000 0.305 442 T C -1.017 173.667 174.700 -0.028 0.000 1.569 442 T CA -0.708 61.364 62.100 -0.045 0.000 0.984 442 T CB 0.363 69.183 68.868 -0.079 0.000 1.629 442 T HN 0.809 nan 8.240 nan 0.000 0.494 443 F N 1.632 121.561 119.950 -0.034 0.000 2.380 443 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 443 F C 1.626 177.385 175.800 -0.068 0.000 1.136 443 F CA -1.107 56.868 58.000 -0.042 0.000 1.171 443 F CB -0.254 38.738 39.000 -0.013 0.000 1.230 443 F HN 0.496 nan 8.300 nan 0.000 0.554 444 L N -0.057 121.212 121.223 0.076 0.000 1.990 444 L HA -0.211 4.129 4.340 0.000 0.000 0.213 444 L C 2.331 179.159 176.870 -0.069 0.000 1.072 444 L CA 1.932 56.759 54.840 -0.021 0.000 0.755 444 L CB -0.726 41.407 42.059 0.123 0.000 0.889 444 L HN 0.678 nan 8.230 nan 0.000 0.432 445 E N 0.363 120.608 120.200 0.075 0.000 2.118 445 E HA -0.205 4.145 4.350 0.000 0.000 0.195 445 E C 2.215 178.721 176.600 -0.157 0.000 0.992 445 E CA 1.414 57.851 56.400 0.062 0.000 0.804 445 E CB -0.406 29.435 29.700 0.236 0.000 0.741 445 E HN 0.490 nan 8.360 nan 0.000 0.458 446 A N 1.034 123.474 122.820 -0.633 0.000 1.902 446 A HA -0.095 4.225 4.320 0.000 0.000 0.217 446 A C 2.391 179.742 177.584 -0.389 0.000 1.181 446 A CA 1.919 53.531 52.037 -0.709 0.000 0.623 446 A CB -0.942 17.203 19.000 -1.425 0.000 0.818 446 A HN 0.296 nan 8.150 nan 0.000 0.443 447 A N -0.688 121.844 122.820 -0.479 0.000 1.883 447 A HA -0.252 4.068 4.320 0.000 0.000 0.217 447 A C 2.168 179.592 177.584 -0.267 0.000 1.186 447 A CA 2.330 54.018 52.037 -0.583 0.000 0.624 447 A CB -0.676 17.519 19.000 -1.342 0.000 0.822 447 A HN 0.584 nan 8.150 nan 0.000 0.444 448 Q N 0.309 120.094 119.800 -0.026 0.000 2.045 448 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 448 Q C 2.260 178.418 176.000 0.262 0.000 0.991 448 Q CA 2.705 58.731 55.803 0.371 0.000 0.851 448 Q CB -0.698 28.215 28.738 0.292 0.000 0.911 448 Q HN 0.579 nan 8.270 nan 0.000 0.418 449 S N -0.796 114.958 115.700 0.091 0.000 2.351 449 S HA -0.162 4.308 4.470 0.000 0.000 0.220 449 S C 1.911 176.534 174.600 0.037 0.000 1.035 449 S CA 1.623 59.862 58.200 0.065 0.000 1.031 449 S CB -0.519 62.688 63.200 0.011 0.000 0.928 449 S HN 0.505 nan 8.310 nan 0.000 0.433 450 I N 1.011 121.565 120.570 -0.028 0.000 2.163 450 I HA -0.151 4.019 4.170 0.000 0.000 0.243 450 I C 2.335 178.397 176.117 -0.092 0.000 1.085 450 I CA 1.268 62.521 61.300 -0.078 0.000 1.347 450 I CB -0.472 37.465 38.000 -0.105 0.000 1.044 450 I HN 0.233 nan 8.210 nan 0.000 0.408 451 V N -0.219 119.646 119.914 -0.082 0.000 2.379 451 V HA -0.181 3.939 4.120 0.000 0.000 0.245 451 V C 1.172 177.037 176.094 -0.380 0.000 1.044 451 V CA 1.581 63.730 62.300 -0.252 0.000 1.036 451 V CB -0.458 31.189 31.823 -0.294 0.000 0.664 451 V HN 0.269 nan 8.190 nan 0.000 0.453 452 F N 0.161 120.145 119.950 0.057 0.000 2.925 452 F HA 0.598 5.125 4.527 0.000 0.000 0.302 452 F C 1.187 177.004 175.800 0.029 0.000 1.189 452 F CA 0.530 58.559 58.000 0.047 0.000 1.346 452 F CB 0.719 39.753 39.000 0.057 0.000 0.954 452 F HN 0.127 nan 8.300 nan 0.000 0.506 453 G N -1.219 107.644 108.800 0.105 0.000 4.275 453 G HA2 0.379 4.339 3.960 0.000 0.000 0.153 453 G HA3 0.379 4.339 3.960 0.000 0.000 0.153 453 G C 0.412 175.314 174.900 0.004 0.000 0.977 453 G CA 0.211 45.351 45.100 0.065 0.000 0.809 453 G HN 0.657 nan 8.290 nan 0.000 0.528 454 G N -0.623 108.154 108.800 -0.039 0.000 2.733 454 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 454 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 454 G C -0.179 174.654 174.900 -0.112 0.000 1.373 454 G CA -0.379 44.667 45.100 -0.091 0.000 0.838 454 G HN 1.134 nan 8.290 nan 0.000 0.588 455 V N 2.228 122.025 119.914 -0.194 0.000 2.585 455 V HA 0.451 4.571 4.120 0.000 0.000 0.296 455 V C 1.070 177.113 176.094 -0.086 0.000 1.035 455 V CA 0.541 62.698 62.300 -0.238 0.000 1.084 455 V CB 0.740 32.218 31.823 -0.575 0.000 0.953 455 V HN 0.788 nan 8.190 nan 0.000 0.483 456 R N 3.180 123.667 120.500 -0.023 0.000 2.744 456 R HA 0.731 5.071 4.340 0.000 0.000 0.279 456 R C -0.426 175.740 176.300 -0.224 0.000 0.977 456 R CA -0.705 55.358 56.100 -0.062 0.000 0.906 456 R CB 1.931 32.186 30.300 -0.076 0.000 1.197 456 R HN 0.770 nan 8.270 nan 0.000 0.463 457 A N 2.724 125.246 122.820 -0.498 0.000 2.483 457 A HA 0.363 4.683 4.320 0.000 0.000 0.238 457 A C 0.104 177.178 177.584 -0.849 0.000 1.070 457 A CA 0.122 51.340 52.037 -1.365 0.000 0.770 457 A CB 0.257 18.574 19.000 -1.139 0.000 1.008 457 A HN 0.902 nan 8.150 nan 0.000 0.497 458 R N 0.113 120.072 120.500 -0.901 0.000 2.747 458 R HA 0.541 4.881 4.340 0.000 0.000 0.272 458 R C -1.088 175.120 176.300 -0.153 0.000 1.032 458 R CA -0.699 55.207 56.100 -0.325 0.000 0.896 458 R CB 0.493 30.723 30.300 -0.116 0.000 1.253 458 R HN 0.481 nan 8.270 nan 0.000 0.461 459 S N 0.632 116.312 115.700 -0.034 0.000 2.580 459 S HA 0.245 4.715 4.470 0.000 0.000 0.274 459 S C -0.682 173.984 174.600 0.110 0.000 1.329 459 S CA -0.443 57.778 58.200 0.035 0.000 1.036 459 S CB 0.757 63.970 63.200 0.023 0.000 0.919 459 S HN 0.401 nan 8.310 nan 0.000 0.515 460 Q N 0.968 120.853 119.800 0.140 0.000 2.340 460 Q HA 0.255 4.595 4.340 0.000 0.000 0.276 460 Q C -1.744 174.324 176.000 0.113 0.000 1.048 460 Q CA -0.931 54.962 55.803 0.151 0.000 0.832 460 Q CB 1.457 30.336 28.738 0.235 0.000 1.373 460 Q HN 0.666 nan 8.270 nan 0.000 0.409 461 D N 3.078 123.523 120.400 0.075 0.000 2.508 461 D HA 0.344 4.984 4.640 0.000 0.000 0.224 461 D C -0.630 175.707 176.300 0.061 0.000 1.171 461 D CA -0.241 53.795 54.000 0.059 0.000 1.006 461 D CB -0.201 40.620 40.800 0.035 0.000 1.073 461 D HN 0.313 nan 8.370 nan 0.000 0.513 462 L N -1.853 119.430 121.223 0.099 0.000 2.794 462 L HA 0.435 4.775 4.340 0.000 0.000 0.261 462 L C -0.610 176.367 176.870 0.179 0.000 0.989 462 L CA -1.225 53.693 54.840 0.130 0.000 0.900 462 L CB 0.318 42.461 42.059 0.139 0.000 1.473 462 L HN -0.154 nan 8.230 nan 0.000 0.414 463 D N 1.157 121.692 120.400 0.225 0.000 2.586 463 D HA 0.208 4.848 4.640 0.000 0.000 0.234 463 D C 1.353 177.759 176.300 0.177 0.000 1.132 463 D CA 1.103 55.224 54.000 0.202 0.000 0.860 463 D CB 1.747 42.706 40.800 0.265 0.000 1.159 463 D HN 0.902 nan 8.370 nan 0.000 0.490 464 A N 4.677 127.558 122.820 0.101 0.000 2.042 464 A HA -0.225 4.095 4.320 0.000 0.000 0.222 464 A C 2.259 179.871 177.584 0.047 0.000 1.167 464 A CA 1.691 53.782 52.037 0.091 0.000 0.649 464 A CB -0.806 18.227 19.000 0.055 0.000 0.809 464 A HN 0.819 nan 8.150 nan 0.000 0.457 465 I N -5.429 115.093 120.570 -0.079 0.000 2.756 465 I HA -0.129 4.041 4.170 0.000 0.000 0.262 465 I C 1.731 177.632 176.117 -0.359 0.000 1.225 465 I CA 0.998 62.127 61.300 -0.284 0.000 1.472 465 I CB -0.381 37.321 38.000 -0.497 0.000 1.094 465 I HN 0.448 nan 8.210 nan 0.000 0.454 466 W N 2.676 124.017 121.300 0.067 0.000 3.127 466 W HA 0.257 4.917 4.660 -0.000 0.000 0.344 466 W C 0.945 177.532 176.519 0.113 0.000 1.151 466 W CA -0.943 56.446 57.345 0.073 0.000 1.765 466 W CB 0.273 29.801 29.460 0.113 0.000 1.085 466 W HN -0.000 nan 8.180 nan 0.000 0.596 467 R N 1.294 121.989 120.500 0.324 0.000 2.640 467 R HA 0.507 4.847 4.340 0.000 0.000 0.270 467 R C 0.319 176.672 176.300 0.088 0.000 1.024 467 R CA 0.973 57.303 56.100 0.383 0.000 1.085 467 R CB 0.283 30.882 30.300 0.499 0.000 0.963 467 R HN 0.029 nan 8.270 nan 0.000 0.426 468 G N 1.408 110.051 108.800 -0.262 0.000 2.341 468 G HA2 0.175 4.135 3.960 0.000 0.000 0.293 468 G HA3 0.175 4.135 3.960 0.000 0.000 0.293 468 G C -1.976 172.235 174.900 -1.149 0.000 1.298 468 G CA -0.952 43.404 45.100 -1.240 0.000 0.868 468 G HN 0.483 nan 8.290 nan 0.000 0.540 469 F N 1.078 120.276 119.950 -1.255 0.000 2.411 469 F HA 0.711 5.238 4.527 -0.000 0.000 0.355 469 F C -0.515 175.022 175.800 -0.439 0.000 1.117 469 F CA -0.921 56.650 58.000 -0.715 0.000 1.139 469 F CB 0.682 39.338 39.000 -0.573 0.000 1.120 469 F HN 0.344 nan 8.300 nan 0.000 0.493 470 Y N 7.429 127.341 120.300 -0.646 0.000 2.367 470 Y HA 0.473 5.023 4.550 -0.000 0.000 0.342 470 Y C 0.380 176.042 175.900 -0.397 0.000 0.979 470 Y CA -0.619 57.222 58.100 -0.432 0.000 1.161 470 Y CB 0.685 38.916 38.460 -0.383 0.000 1.155 470 Y HN 0.471 nan 8.280 nan 0.000 0.503 471 I N -0.019 120.474 120.570 -0.129 0.000 3.239 471 I HA 1.065 5.235 4.170 0.000 0.000 0.314 471 I C -1.212 174.904 176.117 -0.001 0.000 1.126 471 I CA -1.441 59.836 61.300 -0.039 0.000 0.973 471 I CB 2.436 40.441 38.000 0.008 0.000 1.252 471 I HN 0.489 nan 8.210 nan 0.000 0.463 472 A N 1.150 124.007 122.820 0.063 0.000 2.422 472 A HA 0.674 4.994 4.320 0.000 0.000 0.302 472 A C 0.442 178.129 177.584 0.171 0.000 1.041 472 A CA -0.098 52.002 52.037 0.105 0.000 0.708 472 A CB 1.326 20.398 19.000 0.119 0.000 1.257 472 A HN 1.068 nan 8.150 nan 0.000 0.414 473 G N 0.408 109.300 108.800 0.153 0.000 2.418 473 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 473 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 473 G C 0.392 175.485 174.900 0.321 0.000 1.158 473 G CA 1.231 46.454 45.100 0.206 0.000 0.771 473 G HN 0.745 nan 8.290 nan 0.000 0.545 474 D N 0.669 121.195 120.400 0.211 0.000 2.339 474 D HA 0.219 4.859 4.640 0.000 0.000 0.241 474 D C -0.928 175.428 176.300 0.094 0.000 1.183 474 D CA -2.526 51.562 54.000 0.147 0.000 0.859 474 D CB 1.756 42.606 40.800 0.084 0.000 1.067 474 D HN 0.040 nan 8.370 nan 0.000 0.484 475 P HA -0.170 nan 4.420 nan 0.000 0.219 475 P C 0.993 178.228 177.300 -0.109 0.000 1.146 475 P CA 0.842 63.701 63.100 -0.401 0.000 0.808 475 P CB 0.211 31.341 31.700 -0.950 0.000 0.779 476 A N -0.047 122.731 122.820 -0.069 0.000 1.933 476 A HA -0.163 4.157 4.320 0.000 0.000 0.218 476 A C 2.205 179.829 177.584 0.067 0.000 1.175 476 A CA 1.373 53.390 52.037 -0.033 0.000 0.628 476 A CB -1.524 17.433 19.000 -0.071 0.000 0.814 476 A HN 0.169 nan 8.150 nan 0.000 0.444 477 L N -0.175 121.096 121.223 0.080 0.000 2.017 477 L HA -0.024 4.316 4.340 0.000 0.000 0.208 477 L C 2.632 179.641 176.870 0.231 0.000 1.073 477 L CA 2.292 57.211 54.840 0.131 0.000 0.745 477 L CB -0.913 41.222 42.059 0.128 0.000 0.894 477 L HN 0.318 nan 8.230 nan 0.000 0.432 478 A N -1.885 121.061 122.820 0.211 0.000 2.067 478 A HA -0.258 4.062 4.320 0.000 0.000 0.219 478 A C 2.262 179.982 177.584 0.227 0.000 1.158 478 A CA 1.405 53.584 52.037 0.237 0.000 0.661 478 A CB -1.144 17.951 19.000 0.157 0.000 0.801 478 A HN 0.646 nan 8.150 nan 0.000 0.452 479 Y N 0.798 121.118 120.300 0.035 0.000 2.207 479 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 479 Y C 2.358 178.229 175.900 -0.047 0.000 1.156 479 Y CA 1.401 59.492 58.100 -0.014 0.000 1.182 479 Y CB -0.478 37.952 38.460 -0.049 0.000 0.979 479 Y HN 0.288 nan 8.280 nan 0.000 0.521 480 G N -1.654 107.141 108.800 -0.009 0.000 2.498 480 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 480 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 480 G C 0.803 175.430 174.900 -0.456 0.000 1.119 480 G CA 0.922 45.857 45.100 -0.275 0.000 0.766 480 G HN 0.567 nan 8.290 nan 0.000 0.552 481 Y N -0.074 120.154 120.300 -0.120 0.000 2.458 481 Y HA 0.498 5.048 4.550 -0.000 0.000 0.256 481 Y C 1.920 177.733 175.900 -0.144 0.000 1.159 481 Y CA -0.435 57.586 58.100 -0.132 0.000 1.261 481 Y CB 0.399 38.755 38.460 -0.173 0.000 1.119 481 Y HN 0.152 nan 8.280 nan 0.000 0.524 482 A N 2.150 124.908 122.820 -0.103 0.000 3.048 482 A HA 0.384 4.704 4.320 0.000 0.000 0.264 482 A C 0.192 177.692 177.584 -0.141 0.000 1.796 482 A CA 0.076 52.020 52.037 -0.155 0.000 1.445 482 A CB -1.255 17.565 19.000 -0.300 0.000 1.074 482 A HN 0.562 nan 8.150 nan 0.000 0.621 483 Q N -0.606 119.179 119.800 -0.025 0.000 2.829 483 Q HA 0.276 4.616 4.340 0.000 0.000 0.296 483 Q C -1.932 174.102 176.000 0.056 0.000 0.893 483 Q CA -1.101 54.697 55.803 -0.007 0.000 0.772 483 Q CB 0.337 29.035 28.738 -0.066 0.000 1.489 483 Q HN 0.175 nan 8.270 nan 0.000 0.420 484 D N 0.994 121.403 120.400 0.015 0.000 2.382 484 D HA 0.066 4.706 4.640 0.000 0.000 0.240 484 D C 0.336 176.591 176.300 -0.074 0.000 1.146 484 D CA 0.116 54.081 54.000 -0.058 0.000 0.897 484 D CB 0.849 41.604 40.800 -0.074 0.000 1.197 484 D HN 0.436 nan 8.370 nan 0.000 0.432 485 Q N 0.338 120.060 119.800 -0.131 0.000 2.246 485 Q HA 0.122 4.462 4.340 0.000 0.000 0.222 485 Q C -0.347 175.594 176.000 -0.097 0.000 0.851 485 Q CA 0.283 56.032 55.803 -0.090 0.000 0.945 485 Q CB 1.209 29.905 28.738 -0.069 0.000 1.122 485 Q HN 0.433 nan 8.270 nan 0.000 0.508 486 E N 1.521 121.644 120.200 -0.128 0.000 2.272 486 E HA 0.353 4.703 4.350 0.000 0.000 0.269 486 E C -2.534 174.016 176.600 -0.084 0.000 0.877 486 E CA -2.159 54.180 56.400 -0.101 0.000 0.755 486 E CB 2.270 31.899 29.700 -0.118 0.000 1.192 486 E HN -0.095 nan 8.360 nan 0.000 0.422 487 P HA -0.039 nan 4.420 nan 0.000 0.262 487 P C -0.022 177.252 177.300 -0.042 0.000 1.182 487 P CA 0.170 63.244 63.100 -0.043 0.000 0.761 487 P CB 0.722 32.403 31.700 -0.033 0.000 0.795 488 D N 2.642 123.022 120.400 -0.033 0.000 2.312 488 D HA 0.105 4.745 4.640 0.000 0.000 0.244 488 D C 1.402 177.691 176.300 -0.018 0.000 1.328 488 D CA 0.093 54.078 54.000 -0.025 0.000 0.965 488 D CB 0.288 41.081 40.800 -0.012 0.000 1.140 488 D HN 0.305 nan 8.370 nan 0.000 0.523 489 A N 0.217 123.031 122.820 -0.011 0.000 2.248 489 A HA -0.060 4.260 4.320 0.000 0.000 0.210 489 A C 1.196 178.777 177.584 -0.005 0.000 1.174 489 A CA 0.938 52.970 52.037 -0.007 0.000 0.750 489 A CB -0.378 18.621 19.000 -0.002 0.000 0.780 489 A HN 0.512 nan 8.150 nan 0.000 0.478 490 R N -1.889 118.608 120.500 -0.005 0.000 2.629 490 R HA 0.350 4.690 4.340 0.000 0.000 0.408 490 R C 0.948 177.244 176.300 -0.006 0.000 1.057 490 R CA 0.276 56.374 56.100 -0.003 0.000 1.119 490 R CB 0.090 30.390 30.300 0.001 0.000 1.403 490 R HN 0.475 nan 8.270 nan 0.000 0.576 491 G N 1.892 110.686 108.800 -0.010 0.000 2.166 491 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 491 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 491 G C 0.212 175.105 174.900 -0.012 0.000 0.986 491 G CA 0.181 45.274 45.100 -0.012 0.000 0.683 491 G HN 0.291 nan 8.290 nan 0.000 0.527 492 R N -0.503 119.991 120.500 -0.011 0.000 2.615 492 R HA 0.552 4.892 4.340 0.000 0.000 0.270 492 R C 0.202 176.493 176.300 -0.015 0.000 1.081 492 R CA -0.167 55.928 56.100 -0.008 0.000 1.154 492 R CB 0.399 30.698 30.300 -0.001 0.000 1.063 492 R HN 0.145 nan 8.270 nan 0.000 0.519 493 I N 3.976 124.539 120.570 -0.012 0.000 2.649 493 I HA 0.117 4.287 4.170 0.000 0.000 0.275 493 I C -0.037 176.076 176.117 -0.007 0.000 1.153 493 I CA -0.532 60.758 61.300 -0.018 0.000 1.069 493 I CB 0.790 38.775 38.000 -0.025 0.000 1.227 493 I HN 0.617 nan 8.210 nan 0.000 0.505 494 R N 3.933 124.435 120.500 0.003 0.000 2.490 494 R HA 0.317 4.657 4.340 0.000 0.000 0.278 494 R C -0.054 176.255 176.300 0.016 0.000 1.069 494 R CA -0.485 55.625 56.100 0.017 0.000 1.080 494 R CB 0.722 31.042 30.300 0.033 0.000 1.030 494 R HN 0.467 nan 8.270 nan 0.000 0.491 495 N N 0.844 119.551 118.700 0.011 0.000 2.307 495 N HA 0.038 4.778 4.740 0.000 0.000 0.230 495 N C 0.239 175.754 175.510 0.008 0.000 1.297 495 N CA 0.207 53.250 53.050 -0.012 0.000 0.884 495 N CB 0.141 38.620 38.487 -0.014 0.000 1.115 495 N HN 0.733 nan 8.380 nan 0.000 0.436 496 G N -1.425 107.357 108.800 -0.030 0.000 3.194 496 G HA2 0.700 4.660 3.960 0.000 0.000 0.160 496 G HA3 0.700 4.660 3.960 0.000 0.000 0.160 496 G C -1.307 173.572 174.900 -0.035 0.000 1.267 496 G CA -0.092 45.000 45.100 -0.013 0.000 0.962 496 G HN 0.911 nan 8.290 nan 0.000 0.612 497 A N -1.224 121.549 122.820 -0.079 0.000 2.547 497 A HA 0.653 4.973 4.320 0.000 0.000 0.297 497 A C -1.219 176.348 177.584 -0.028 0.000 1.056 497 A CA -0.497 51.514 52.037 -0.043 0.000 0.688 497 A CB 1.172 20.106 19.000 -0.109 0.000 1.282 497 A HN 0.544 nan 8.150 nan 0.000 0.400 498 L N 2.385 123.650 121.223 0.071 0.000 2.305 498 L HA 0.478 4.818 4.340 0.000 0.000 0.281 498 L C -0.720 176.276 176.870 0.210 0.000 1.085 498 L CA -0.303 54.631 54.840 0.156 0.000 0.813 498 L CB 0.914 43.104 42.059 0.218 0.000 1.157 498 L HN 0.618 nan 8.230 nan 0.000 0.436 499 L N 4.162 125.530 121.223 0.242 0.000 2.330 499 L HA 0.575 4.915 4.340 0.000 0.000 0.271 499 L C -0.307 176.720 176.870 0.262 0.000 1.013 499 L CA -0.899 54.069 54.840 0.214 0.000 0.816 499 L CB 1.982 44.134 42.059 0.155 0.000 1.287 499 L HN 0.555 nan 8.230 nan 0.000 0.435 500 R N 1.045 121.660 120.500 0.192 0.000 2.393 500 R HA 0.591 4.931 4.340 0.000 0.000 0.310 500 R C -1.133 175.202 176.300 0.058 0.000 0.968 500 R CA -0.676 55.485 56.100 0.103 0.000 0.867 500 R CB 2.166 32.610 30.300 0.240 0.000 1.124 500 R HN 0.280 nan 8.270 nan 0.000 0.450 501 V N 4.245 124.059 119.914 -0.167 0.000 2.435 501 V HA 0.362 4.482 4.120 0.000 0.000 0.290 501 V C -0.948 174.935 176.094 -0.351 0.000 1.030 501 V CA -0.652 61.564 62.300 -0.139 0.000 0.881 501 V CB 1.022 32.811 31.823 -0.056 0.000 0.983 501 V HN 0.601 nan 8.190 nan 0.000 0.445 502 Y N 3.212 123.488 120.300 -0.039 0.000 2.391 502 Y HA 0.681 5.231 4.550 0.000 0.000 0.341 502 Y C 0.083 176.025 175.900 0.069 0.000 0.965 502 Y CA -0.918 57.191 58.100 0.015 0.000 1.067 502 Y CB 2.233 40.688 38.460 -0.009 0.000 1.199 502 Y HN 0.543 nan 8.280 nan 0.000 0.450 503 V N 0.508 120.574 119.914 0.254 0.000 2.919 503 V HA 0.770 4.890 4.120 0.000 0.000 0.316 503 V C -2.962 173.260 176.094 0.213 0.000 1.077 503 V CA -3.506 58.938 62.300 0.240 0.000 0.977 503 V CB 1.927 33.871 31.823 0.202 0.000 1.039 503 V HN 0.457 nan 8.190 nan 0.000 0.441 504 P HA 0.315 nan 4.420 nan 0.000 0.268 504 P C 0.464 177.694 177.300 -0.116 0.000 1.204 504 P CA -0.064 62.870 63.100 -0.276 0.000 0.768 504 P CB 0.447 31.999 31.700 -0.247 0.000 0.842 505 R N 1.659 122.074 120.500 -0.142 0.000 2.159 505 R HA -0.125 4.215 4.340 0.000 0.000 0.237 505 R C 1.967 178.237 176.300 -0.050 0.000 1.131 505 R CA 1.895 57.948 56.100 -0.079 0.000 0.982 505 R CB -0.705 29.551 30.300 -0.072 0.000 0.868 505 R HN 0.600 nan 8.270 nan 0.000 0.453 506 S N 0.340 116.002 115.700 -0.062 0.000 2.469 506 S HA -0.122 4.348 4.470 0.000 0.000 0.238 506 S C 1.822 176.431 174.600 0.016 0.000 0.998 506 S CA 1.325 59.508 58.200 -0.029 0.000 0.957 506 S CB -0.126 63.047 63.200 -0.044 0.000 0.764 506 S HN 0.360 nan 8.310 nan 0.000 0.514 507 S N 0.533 116.264 115.700 0.053 0.000 2.556 507 S HA 0.325 4.795 4.470 0.000 0.000 0.216 507 S C 1.449 176.219 174.600 0.282 0.000 0.970 507 S CA -0.339 57.946 58.200 0.142 0.000 0.912 507 S CB -0.571 62.736 63.200 0.179 0.000 0.790 507 S HN 0.465 nan 8.310 nan 0.000 0.504 508 L N 1.170 122.487 121.223 0.156 0.000 2.141 508 L HA 0.057 4.397 4.340 0.000 0.000 0.209 508 L C -0.821 176.137 176.870 0.147 0.000 1.094 508 L CA 0.831 55.748 54.840 0.128 0.000 0.763 508 L CB -1.366 40.660 42.059 -0.055 0.000 0.908 508 L HN 0.262 nan 8.230 nan 0.000 0.437 509 P HA -0.141 nan 4.420 nan 0.000 0.219 509 P C 1.247 178.495 177.300 -0.087 0.000 1.146 509 P CA 1.427 64.527 63.100 0.000 0.000 0.808 509 P CB -0.111 31.605 31.700 0.026 0.000 0.779 510 G N -2.434 106.359 108.800 -0.011 0.000 3.233 510 G HA2 0.060 4.020 3.960 0.000 0.000 0.227 510 G HA3 0.060 4.020 3.960 0.000 0.000 0.227 510 G C -0.182 174.518 174.900 -0.333 0.000 1.175 510 G CA -0.138 44.910 45.100 -0.087 0.000 0.781 510 G HN 0.127 nan 8.290 nan 0.000 0.542 511 F N 0.632 120.296 119.950 -0.476 0.000 2.410 511 F HA 0.613 5.140 4.527 0.000 0.000 0.349 511 F C -0.123 175.274 175.800 -0.671 0.000 1.117 511 F CA -0.852 56.864 58.000 -0.473 0.000 1.104 511 F CB 1.060 39.880 39.000 -0.301 0.000 1.122 511 F HN 0.010 nan 8.300 nan 0.000 0.483 512 Y N 1.448 121.696 120.300 -0.087 0.000 2.665 512 Y HA 0.781 5.331 4.550 0.000 0.000 0.336 512 Y C -0.573 175.302 175.900 -0.042 0.000 1.085 512 Y CA -1.517 56.575 58.100 -0.014 0.000 1.096 512 Y CB 1.965 40.405 38.460 -0.033 0.000 1.301 512 Y HN 0.435 nan 8.280 nan 0.000 0.493 513 R N -0.608 120.025 120.500 0.222 0.000 2.707 513 R HA 0.838 5.178 4.340 0.000 0.000 0.272 513 R C -1.554 174.817 176.300 0.119 0.000 1.011 513 R CA -0.904 55.288 56.100 0.152 0.000 0.893 513 R CB 2.174 32.605 30.300 0.217 0.000 1.233 513 R HN 0.615 nan 8.270 nan 0.000 0.464 514 T N -0.663 113.940 114.554 0.082 0.000 2.868 514 T HA 0.301 4.651 4.350 0.000 0.000 0.306 514 T C 0.050 174.778 174.700 0.048 0.000 1.224 514 T CA -0.657 61.478 62.100 0.059 0.000 1.012 514 T CB 2.016 70.910 68.868 0.045 0.000 1.221 514 T HN 0.562 nan 8.240 nan 0.000 0.499 515 S N 1.497 117.220 115.700 0.039 0.000 2.501 515 S HA 0.288 4.758 4.470 0.000 0.000 0.220 515 S C 0.828 175.439 174.600 0.019 0.000 0.997 515 S CA -0.078 58.140 58.200 0.030 0.000 0.919 515 S CB -0.283 62.934 63.200 0.028 0.000 0.778 515 S HN 0.524 nan 8.310 nan 0.000 0.523 516 L N 2.402 123.636 121.223 0.018 0.000 2.456 516 L HA 0.143 4.483 4.340 0.000 0.000 0.272 516 L C 0.544 177.408 176.870 -0.010 0.000 1.189 516 L CA -0.179 54.667 54.840 0.010 0.000 0.846 516 L CB -0.022 42.050 42.059 0.022 0.000 1.111 516 L HN 0.015 nan 8.230 nan 0.000 0.475 517 T N 3.875 118.414 114.554 -0.026 0.000 2.928 517 T HA 0.235 4.585 4.350 0.000 0.000 0.305 517 T C 0.400 175.027 174.700 -0.122 0.000 1.035 517 T CA -0.264 61.798 62.100 -0.062 0.000 1.145 517 T CB 0.304 69.136 68.868 -0.060 0.000 0.963 517 T HN 0.256 nan 8.240 nan 0.000 0.545 518 L N 1.747 122.851 121.223 -0.198 0.000 2.454 518 L HA 0.518 4.858 4.340 0.000 0.000 0.256 518 L C 1.290 177.748 176.870 -0.687 0.000 1.136 518 L CA -0.871 53.715 54.840 -0.422 0.000 0.804 518 L CB 0.120 41.971 42.059 -0.346 0.000 1.181 518 L HN 0.885 nan 8.230 nan 0.000 0.469 519 A N 0.433 122.307 122.820 -1.575 0.000 2.872 519 A HA -0.016 4.304 4.320 0.000 0.000 0.273 519 A C 0.139 177.304 177.584 -0.697 0.000 1.442 519 A CA 0.828 51.831 52.037 -1.724 0.000 0.801 519 A CB -2.040 16.471 19.000 -0.815 0.000 1.031 519 A HN 1.037 nan 8.150 nan 0.000 0.582 520 A N -1.640 120.991 122.820 -0.314 0.000 2.449 520 A HA 0.834 5.154 4.320 0.000 0.000 0.302 520 A C -1.419 176.340 177.584 0.291 0.000 1.048 520 A CA -1.213 50.855 52.037 0.052 0.000 0.708 520 A CB 1.007 19.994 19.000 -0.021 0.000 1.274 520 A HN 0.046 nan 8.150 nan 0.000 0.410 521 P HA -0.115 nan 4.420 nan 0.000 0.221 521 P C 0.666 178.047 177.300 0.136 0.000 1.145 521 P CA 1.336 64.549 63.100 0.189 0.000 0.795 521 P CB 0.341 32.109 31.700 0.115 0.000 0.775 522 E N -0.698 119.567 120.200 0.110 0.000 2.274 522 E HA -0.010 4.340 4.350 0.000 0.000 0.194 522 E C 1.931 178.584 176.600 0.089 0.000 0.996 522 E CA 1.129 57.573 56.400 0.074 0.000 0.840 522 E CB -0.746 28.983 29.700 0.047 0.000 0.772 522 E HN 0.207 nan 8.360 nan 0.000 0.491 523 A N 0.283 123.192 122.820 0.149 0.000 2.169 523 A HA 0.422 4.742 4.320 0.000 0.000 0.210 523 A C 2.156 179.889 177.584 0.247 0.000 1.168 523 A CA 0.676 52.817 52.037 0.173 0.000 0.813 523 A CB -0.158 18.933 19.000 0.151 0.000 0.861 523 A HN 0.228 nan 8.150 nan 0.000 0.481 524 A N 0.306 123.296 122.820 0.283 0.000 1.873 524 A HA 0.030 4.350 4.320 0.000 0.000 0.218 524 A C 2.376 179.938 177.584 -0.036 0.000 1.193 524 A CA 2.131 54.208 52.037 0.065 0.000 0.629 524 A CB -1.451 17.533 19.000 -0.027 0.000 0.826 524 A HN 0.735 nan 8.150 nan 0.000 0.447 525 G N -0.535 108.259 108.800 -0.009 0.000 2.446 525 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 525 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 525 G C 1.468 176.343 174.900 -0.042 0.000 1.168 525 G CA 1.517 46.596 45.100 -0.036 0.000 0.771 525 G HN 0.596 nan 8.290 nan 0.000 0.551 526 E N 0.380 120.574 120.200 -0.010 0.000 2.051 526 E HA -0.103 4.247 4.350 0.000 0.000 0.192 526 E C 2.590 179.158 176.600 -0.053 0.000 0.991 526 E CA 1.241 57.629 56.400 -0.019 0.000 0.799 526 E CB -0.548 29.159 29.700 0.011 0.000 0.748 526 E HN 0.201 nan 8.360 nan 0.000 0.449 527 V N 1.061 120.956 119.914 -0.032 0.000 2.407 527 V HA -0.224 3.896 4.120 0.000 0.000 0.248 527 V C 2.126 178.101 176.094 -0.199 0.000 1.055 527 V CA 2.212 64.465 62.300 -0.079 0.000 1.049 527 V CB -0.573 31.258 31.823 0.014 0.000 0.662 527 V HN 0.318 nan 8.190 nan 0.000 0.455 528 E N -0.257 119.825 120.200 -0.197 0.000 2.204 528 E HA -0.222 4.128 4.350 0.000 0.000 0.194 528 E C 2.397 178.864 176.600 -0.221 0.000 0.989 528 E CA 0.855 57.106 56.400 -0.249 0.000 0.824 528 E CB -0.143 29.439 29.700 -0.197 0.000 0.756 528 E HN 0.476 nan 8.360 nan 0.000 0.477 529 R N 0.814 121.213 120.500 -0.169 0.000 2.075 529 R HA -0.105 4.235 4.340 0.000 0.000 0.232 529 R C 2.231 178.404 176.300 -0.211 0.000 1.126 529 R CA 0.832 56.844 56.100 -0.146 0.000 0.963 529 R CB -0.071 30.171 30.300 -0.097 0.000 0.858 529 R HN 0.124 nan 8.270 nan 0.000 0.435 530 L N 1.048 122.100 121.223 -0.285 0.000 2.005 530 L HA -0.148 4.192 4.340 0.000 0.000 0.207 530 L C 2.466 178.848 176.870 -0.813 0.000 1.072 530 L CA 1.433 55.978 54.840 -0.492 0.000 0.744 530 L CB -0.489 41.287 42.059 -0.472 0.000 0.895 530 L HN 0.337 nan 8.230 nan 0.000 0.433 531 I N -2.764 117.389 120.570 -0.695 0.000 3.291 531 I HA 0.173 4.343 4.170 0.000 0.000 0.279 531 I C 1.391 177.341 176.117 -0.278 0.000 1.294 531 I CA 0.764 61.721 61.300 -0.572 0.000 1.428 531 I CB -0.652 37.066 38.000 -0.470 0.000 1.070 531 I HN 0.382 nan 8.210 nan 0.000 0.478 532 G N 2.315 110.965 108.800 -0.250 0.000 2.143 532 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 532 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 532 G C 0.106 175.020 174.900 0.023 0.000 0.991 532 G CA 0.666 45.717 45.100 -0.083 0.000 0.689 532 G HN 1.096 nan 8.290 nan 0.000 0.522 533 H N -3.473 115.537 119.070 -0.100 0.000 3.024 533 H HA 0.661 5.217 4.556 -0.000 0.000 0.324 533 H C -3.345 171.923 175.328 -0.101 0.000 1.347 533 H CA -1.640 54.358 56.048 -0.083 0.000 1.182 533 H CB 0.238 29.960 29.762 -0.066 0.000 1.889 533 H HN 0.088 nan 8.280 nan 0.000 0.528 534 P HA 0.079 nan 4.420 nan 0.000 0.269 534 P C 0.108 177.365 177.300 -0.072 0.000 1.209 534 P CA -0.320 62.741 63.100 -0.064 0.000 0.776 534 P CB 0.649 32.338 31.700 -0.019 0.000 0.876 535 L N 3.945 125.047 121.223 -0.202 0.000 2.483 535 L HA 0.129 4.469 4.340 0.000 0.000 0.277 535 L C -1.386 175.421 176.870 -0.106 0.000 1.248 535 L CA -1.237 53.464 54.840 -0.231 0.000 0.825 535 L CB -0.505 41.286 42.059 -0.447 0.000 1.096 535 L HN 0.344 nan 8.230 nan 0.000 0.512 536 P HA 0.197 nan 4.420 nan 0.000 0.278 536 P C -0.843 176.454 177.300 -0.005 0.000 1.266 536 P CA -0.679 62.371 63.100 -0.082 0.000 0.807 536 P CB 0.750 32.453 31.700 0.005 0.000 1.094 537 L N 1.025 122.220 121.223 -0.047 0.000 2.490 537 L HA 0.044 4.384 4.340 0.000 0.000 0.274 537 L C 1.758 178.658 176.870 0.049 0.000 1.201 537 L CA 0.023 54.852 54.840 -0.018 0.000 0.869 537 L CB -0.191 41.804 42.059 -0.107 0.000 1.123 537 L HN 0.386 nan 8.230 nan 0.000 0.484 538 R N 2.276 122.838 120.500 0.103 0.000 1.836 538 R HA 0.392 4.732 4.340 0.000 0.000 0.128 538 R C 0.619 176.923 176.300 0.006 0.000 2.038 538 R CA -0.156 55.974 56.100 0.049 0.000 1.737 538 R CB -0.554 29.741 30.300 -0.008 0.000 1.399 538 R HN 0.463 nan 8.270 nan 0.000 0.485 539 L N 3.026 124.250 121.223 0.002 0.000 2.939 539 L HA 0.123 4.463 4.340 0.000 0.000 0.239 539 L C -0.760 176.087 176.870 -0.038 0.000 1.325 539 L CA -0.100 54.730 54.840 -0.017 0.000 1.170 539 L CB -0.854 41.200 42.059 -0.007 0.000 1.538 539 L HN 0.427 nan 8.230 nan 0.000 0.452 540 D N -1.271 119.077 120.400 -0.086 0.000 2.677 540 D HA 0.782 5.422 4.640 0.000 0.000 0.298 540 D C -0.899 175.189 176.300 -0.353 0.000 1.250 540 D CA -0.663 53.233 54.000 -0.173 0.000 0.888 540 D CB 1.555 42.379 40.800 0.040 0.000 1.397 540 D HN -0.061 nan 8.370 nan 0.000 0.461 541 A N -0.723 121.792 122.820 -0.508 0.000 2.587 541 A HA 0.753 5.072 4.320 0.000 0.000 0.293 541 A C -1.827 175.551 177.584 -0.343 0.000 1.087 541 A CA -0.727 50.965 52.037 -0.574 0.000 0.692 541 A CB 1.435 19.789 19.000 -1.078 0.000 1.291 541 A HN 0.655 nan 8.150 nan 0.000 0.407 542 I N 0.035 120.451 120.570 -0.257 0.000 2.647 542 I HA 0.727 4.897 4.170 0.000 0.000 0.295 542 I C -0.712 175.321 176.117 -0.140 0.000 1.078 542 I CA 0.167 61.391 61.300 -0.127 0.000 1.048 542 I CB 2.509 40.491 38.000 -0.030 0.000 1.239 542 I HN 0.592 nan 8.210 nan 0.000 0.421 543 T N 5.301 119.804 114.554 -0.086 0.000 2.841 543 T HA 0.895 5.245 4.350 0.000 0.000 0.285 543 T C -0.384 174.328 174.700 0.021 0.000 0.991 543 T CA -0.574 61.505 62.100 -0.035 0.000 0.966 543 T CB 1.419 70.291 68.868 0.007 0.000 0.962 543 T HN 0.982 nan 8.240 nan 0.000 0.438 544 G N 2.850 111.657 108.800 0.012 0.000 2.559 544 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 544 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 544 G C -3.439 171.462 174.900 0.002 0.000 1.424 544 G CA -1.204 43.904 45.100 0.013 0.000 0.786 544 G HN 0.384 nan 8.290 nan 0.000 0.485 545 P HA 0.109 nan 4.420 nan 0.000 0.264 545 P C 0.722 178.006 177.300 -0.028 0.000 1.193 545 P CA 0.127 63.224 63.100 -0.004 0.000 0.763 545 P CB 1.159 32.856 31.700 -0.004 0.000 0.810 546 E N 2.528 122.718 120.200 -0.015 0.000 2.160 546 E HA -0.205 4.145 4.350 0.000 0.000 0.195 546 E C -0.019 176.550 176.600 -0.052 0.000 0.991 546 E CA 1.285 57.667 56.400 -0.031 0.000 0.810 546 E CB 0.425 30.128 29.700 0.004 0.000 0.742 546 E HN 0.615 nan 8.360 nan 0.000 0.466 547 E N -1.000 119.179 120.200 -0.034 0.000 2.447 547 E HA 0.189 4.539 4.350 0.000 0.000 0.279 547 E C -1.264 175.322 176.600 -0.023 0.000 1.053 547 E CA -0.822 55.556 56.400 -0.037 0.000 0.840 547 E CB 0.139 29.819 29.700 -0.033 0.000 1.409 547 E HN 0.058 nan 8.360 nan 0.000 0.461 548 E N 0.276 120.463 120.200 -0.021 0.000 2.558 548 E HA 0.219 4.569 4.350 0.000 0.000 0.255 548 E C 0.670 177.266 176.600 -0.007 0.000 0.968 548 E CA 1.279 57.671 56.400 -0.012 0.000 0.939 548 E CB -0.220 29.473 29.700 -0.011 0.000 0.921 548 E HN 0.886 nan 8.360 nan 0.000 0.477 549 G N 3.010 111.808 108.800 -0.003 0.000 2.187 549 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 549 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 549 G C 0.432 175.333 174.900 0.002 0.000 1.000 549 G CA 0.256 45.356 45.100 0.000 0.000 0.718 549 G HN 0.848 nan 8.290 nan 0.000 0.519 550 G N -1.137 107.664 108.800 0.001 0.000 2.568 550 G HA2 0.659 4.620 3.960 0.000 0.000 0.293 550 G HA3 0.659 4.620 3.960 0.000 0.000 0.293 550 G C 0.174 175.083 174.900 0.014 0.000 1.347 550 G CA -0.951 44.152 45.100 0.005 0.000 1.039 550 G HN 0.488 nan 8.290 nan 0.000 0.523 551 R N -0.925 119.589 120.500 0.022 0.000 2.500 551 R HA 0.349 4.689 4.340 0.000 0.000 0.275 551 R C 0.005 176.329 176.300 0.040 0.000 1.051 551 R CA -0.527 55.594 56.100 0.034 0.000 1.088 551 R CB 1.034 31.358 30.300 0.041 0.000 1.063 551 R HN 0.266 nan 8.270 nan 0.000 0.511 552 L N 2.307 123.560 121.223 0.050 0.000 2.461 552 L HA 0.095 4.435 4.340 0.000 0.000 0.272 552 L C 0.570 177.474 176.870 0.057 0.000 1.197 552 L CA 0.409 55.282 54.840 0.054 0.000 0.836 552 L CB 0.258 42.362 42.059 0.076 0.000 1.105 552 L HN 0.725 nan 8.230 nan 0.000 0.477 553 E N 0.886 121.109 120.200 0.039 0.000 2.340 553 E HA 0.538 4.888 4.350 0.000 0.000 0.273 553 E C -1.481 175.114 176.600 -0.009 0.000 0.891 553 E CA -0.884 55.533 56.400 0.030 0.000 0.757 553 E CB 2.014 31.737 29.700 0.040 0.000 1.231 553 E HN 0.352 nan 8.360 nan 0.000 0.439 554 T N 3.027 117.558 114.554 -0.039 0.000 2.797 554 T HA 0.453 4.803 4.350 0.000 0.000 0.279 554 T C -0.149 174.406 174.700 -0.241 0.000 0.991 554 T CA -0.562 61.473 62.100 -0.109 0.000 0.979 554 T CB 0.437 69.273 68.868 -0.053 0.000 0.943 554 T HN 0.380 nan 8.240 nan 0.000 0.444 555 I N 4.086 124.454 120.570 -0.337 0.000 2.330 555 I HA 0.359 4.529 4.170 0.000 0.000 0.289 555 I C -0.385 175.474 176.117 -0.429 0.000 1.001 555 I CA -0.767 60.199 61.300 -0.557 0.000 1.193 555 I CB 1.066 38.707 38.000 -0.598 0.000 1.345 555 I HN 0.347 nan 8.210 nan 0.000 0.461 556 L N 6.035 127.011 121.223 -0.413 0.000 2.257 556 L HA 0.452 4.792 4.340 0.000 0.000 0.290 556 L C 1.023 177.667 176.870 -0.378 0.000 1.044 556 L CA -0.625 54.011 54.840 -0.341 0.000 0.810 556 L CB 1.056 43.002 42.059 -0.189 0.000 1.193 556 L HN 0.687 nan 8.230 nan 0.000 0.425 557 G N 1.801 110.426 108.800 -0.292 0.000 2.287 557 G HA2 -0.117 3.843 3.960 0.000 0.000 0.235 557 G HA3 -0.117 3.843 3.960 0.000 0.000 0.235 557 G C 0.470 175.286 174.900 -0.140 0.000 1.258 557 G CA -0.112 44.869 45.100 -0.199 0.000 0.884 557 G HN 0.849 nan 8.290 nan 0.000 0.518 558 W N 2.270 123.563 121.300 -0.012 0.000 2.304 558 W HA -0.105 4.555 4.660 -0.000 0.000 0.315 558 W C -0.044 176.453 176.519 -0.037 0.000 1.233 558 W CA 1.584 58.923 57.345 -0.010 0.000 1.261 558 W CB -0.921 28.543 29.460 0.008 0.000 1.150 558 W HN 0.524 nan 8.180 nan 0.000 0.494 559 P HA -0.229 nan 4.420 nan 0.000 0.216 559 P C 1.709 179.036 177.300 0.046 0.000 1.153 559 P CA 1.464 64.620 63.100 0.092 0.000 0.858 559 P CB -0.333 31.398 31.700 0.052 0.000 0.789 560 L N -0.480 120.747 121.223 0.007 0.000 2.093 560 L HA -0.011 4.329 4.340 0.000 0.000 0.208 560 L C 2.188 179.042 176.870 -0.026 0.000 1.085 560 L CA 1.913 56.741 54.840 -0.021 0.000 0.755 560 L CB -1.603 40.405 42.059 -0.085 0.000 0.904 560 L HN -0.128 nan 8.230 nan 0.000 0.435 561 A N -0.753 122.038 122.820 -0.049 0.000 1.902 561 A HA -0.207 4.113 4.320 0.000 0.000 0.217 561 A C 2.119 179.635 177.584 -0.114 0.000 1.181 561 A CA 1.710 53.673 52.037 -0.123 0.000 0.623 561 A CB -0.645 18.252 19.000 -0.172 0.000 0.818 561 A HN 0.610 nan 8.150 nan 0.000 0.443 562 E N -0.894 119.307 120.200 0.002 0.000 2.516 562 E HA -0.060 4.290 4.350 0.000 0.000 0.199 562 E C 1.108 177.692 176.600 -0.026 0.000 1.069 562 E CA 0.114 56.507 56.400 -0.011 0.000 0.876 562 E CB 0.069 29.791 29.700 0.037 0.000 0.843 562 E HN 0.275 nan 8.360 nan 0.000 0.530 563 R N 0.670 121.160 120.500 -0.016 0.000 2.432 563 R HA 0.068 4.408 4.340 0.000 0.000 0.260 563 R C 0.761 177.077 176.300 0.027 0.000 0.935 563 R CA 0.227 56.336 56.100 0.014 0.000 1.080 563 R CB 0.288 30.607 30.300 0.033 0.000 1.155 563 R HN 0.159 nan 8.270 nan 0.000 0.531 564 T N -2.149 112.381 114.554 -0.039 0.000 2.754 564 T HA 0.405 4.755 4.350 0.000 0.000 0.286 564 T C 0.391 175.008 174.700 -0.138 0.000 0.997 564 T CA -0.431 61.642 62.100 -0.045 0.000 0.982 564 T CB 1.662 70.459 68.868 -0.118 0.000 1.027 564 T HN -0.191 nan 8.240 nan 0.000 0.529 565 V N 1.397 121.203 119.914 -0.179 0.000 2.488 565 V HA 0.427 4.547 4.120 0.000 0.000 0.293 565 V C -0.449 175.552 176.094 -0.156 0.000 1.027 565 V CA -0.859 61.219 62.300 -0.370 0.000 0.862 565 V CB 1.620 32.896 31.823 -0.913 0.000 1.008 565 V HN 0.896 nan 8.190 nan 0.000 0.428 566 V N 6.628 126.456 119.914 -0.144 0.000 2.472 566 V HA 0.627 4.747 4.120 0.000 0.000 0.290 566 V C -0.055 176.009 176.094 -0.050 0.000 1.037 566 V CA -0.492 61.790 62.300 -0.031 0.000 0.908 566 V CB 1.705 33.486 31.823 -0.070 0.000 0.985 566 V HN 0.809 nan 8.190 nan 0.000 0.454 567 I N 2.063 122.665 120.570 0.052 0.000 2.828 567 I HA 0.722 4.892 4.170 0.000 0.000 0.302 567 I C -2.900 173.162 176.117 -0.092 0.000 1.101 567 I CA -2.958 58.305 61.300 -0.062 0.000 1.031 567 I CB 2.495 40.539 38.000 0.073 0.000 1.231 567 I HN 0.335 nan 8.210 nan 0.000 0.427 568 P HA 0.012 nan 4.420 nan 0.000 0.267 568 P C -0.552 176.699 177.300 -0.081 0.000 1.201 568 P CA 0.130 62.989 63.100 -0.403 0.000 0.775 568 P CB 0.626 31.609 31.700 -1.196 0.000 0.854 569 S N 1.387 117.194 115.700 0.178 0.000 2.617 569 S HA 0.527 4.997 4.470 0.000 0.000 0.283 569 S C 1.133 176.003 174.600 0.450 0.000 1.189 569 S CA -0.155 58.284 58.200 0.398 0.000 1.036 569 S CB 0.606 64.084 63.200 0.462 0.000 1.014 569 S HN 0.385 nan 8.310 nan 0.000 0.522 570 A N 3.711 126.813 122.820 0.470 0.000 2.206 570 A HA 0.319 4.639 4.320 0.000 0.000 0.211 570 A C 0.710 178.449 177.584 0.258 0.000 1.158 570 A CA 0.172 52.437 52.037 0.380 0.000 0.761 570 A CB -0.573 18.576 19.000 0.247 0.000 0.801 570 A HN 0.805 nan 8.150 nan 0.000 0.473 571 I N 2.909 123.624 120.570 0.242 0.000 2.421 571 I HA 0.150 4.320 4.170 0.000 0.000 0.291 571 I C -2.028 174.213 176.117 0.207 0.000 1.089 571 I CA -1.664 59.742 61.300 0.177 0.000 1.354 571 I CB 0.802 38.873 38.000 0.117 0.000 1.413 571 I HN 0.164 nan 8.210 nan 0.000 0.513 572 P HA 0.180 nan 4.420 nan 0.000 0.279 572 P C -0.391 177.049 177.300 0.233 0.000 1.252 572 P CA -0.303 62.912 63.100 0.191 0.000 0.811 572 P CB 1.133 32.926 31.700 0.155 0.000 1.035 573 T N -1.872 112.787 114.554 0.176 0.000 2.918 573 T HA 0.268 4.618 4.350 0.000 0.000 0.283 573 T C -0.119 174.666 174.700 0.141 0.000 1.001 573 T CA -0.695 61.489 62.100 0.140 0.000 1.041 573 T CB 0.709 69.538 68.868 -0.065 0.000 1.028 573 T HN 0.249 nan 8.240 nan 0.000 0.511 574 D N 2.393 122.891 120.400 0.163 0.000 2.359 574 D HA 0.276 4.916 4.640 0.000 0.000 0.230 574 D C -1.258 175.084 176.300 0.070 0.000 1.118 574 D CA -2.319 51.752 54.000 0.119 0.000 0.844 574 D CB 1.817 42.700 40.800 0.137 0.000 1.059 574 D HN 0.318 nan 8.370 nan 0.000 0.493 575 P HA -0.006 nan 4.420 nan 0.000 0.231 575 P C 0.965 178.287 177.300 0.037 0.000 1.168 575 P CA 0.304 63.430 63.100 0.044 0.000 0.779 575 P CB 0.696 32.425 31.700 0.049 0.000 0.844 576 R N -0.616 119.908 120.500 0.040 0.000 2.432 576 R HA 0.186 4.526 4.340 0.000 0.000 0.260 576 R C 0.464 176.783 176.300 0.032 0.000 0.935 576 R CA 0.026 56.146 56.100 0.032 0.000 1.080 576 R CB -0.005 30.314 30.300 0.031 0.000 1.155 576 R HN -0.088 nan 8.270 nan 0.000 0.531 577 N N 0.046 118.770 118.700 0.040 0.000 2.604 577 N HA 0.029 4.769 4.740 0.000 0.000 0.284 577 N C -1.455 174.084 175.510 0.048 0.000 1.716 577 N CA -0.099 52.976 53.050 0.042 0.000 0.859 577 N CB 0.821 39.338 38.487 0.050 0.000 1.403 577 N HN -0.179 nan 8.380 nan 0.000 0.501 578 V N 0.532 120.462 119.914 0.027 0.000 2.493 578 V HA 0.383 4.503 4.120 0.000 0.000 0.292 578 V C 1.611 177.707 176.094 0.004 0.000 1.016 578 V CA 1.386 63.690 62.300 0.007 0.000 1.097 578 V CB 0.541 32.359 31.823 -0.008 0.000 0.947 578 V HN 0.634 nan 8.190 nan 0.000 0.479 579 G N 3.609 112.412 108.800 0.004 0.000 2.231 579 G HA2 -0.115 3.845 3.960 0.000 0.000 0.206 579 G HA3 -0.115 3.845 3.960 0.000 0.000 0.206 579 G C 0.546 175.466 174.900 0.033 0.000 0.996 579 G CA -0.152 44.946 45.100 -0.003 0.000 0.645 579 G HN 1.267 nan 8.290 nan 0.000 0.498 580 G N -0.194 108.652 108.800 0.077 0.000 2.651 580 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 580 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 580 G C -0.636 174.339 174.900 0.126 0.000 1.216 580 G CA 0.214 45.362 45.100 0.079 0.000 0.913 580 G HN 0.169 nan 8.290 nan 0.000 0.535 581 D N -0.832 119.584 120.400 0.026 0.000 2.225 581 D HA 0.277 4.917 4.640 0.000 0.000 0.249 581 D C 0.294 176.441 176.300 -0.256 0.000 1.052 581 D CA -0.486 53.484 54.000 -0.050 0.000 0.909 581 D CB 1.802 42.566 40.800 -0.060 0.000 1.186 581 D HN 0.197 nan 8.370 nan 0.000 0.431 582 L N 2.435 123.316 121.223 -0.570 0.000 2.562 582 L HA 0.071 4.411 4.340 0.000 0.000 0.271 582 L C -0.113 176.519 176.870 -0.398 0.000 1.167 582 L CA 0.024 54.334 54.840 -0.883 0.000 0.917 582 L CB -0.127 41.345 42.059 -0.979 0.000 1.187 582 L HN 0.201 nan 8.230 nan 0.000 0.482 583 D N 7.431 127.651 120.400 -0.300 0.000 2.339 583 D HA 0.181 4.821 4.640 0.000 0.000 0.256 583 D C -1.744 174.470 176.300 -0.143 0.000 1.214 583 D CA -2.024 51.878 54.000 -0.164 0.000 0.877 583 D CB 1.533 42.269 40.800 -0.107 0.000 1.111 583 D HN 0.400 nan 8.370 nan 0.000 0.478 584 P HA -0.153 nan 4.420 nan 0.000 0.220 584 P C 1.059 178.321 177.300 -0.063 0.000 1.144 584 P CA 1.071 64.119 63.100 -0.087 0.000 0.800 584 P CB 0.114 31.775 31.700 -0.064 0.000 0.772 585 S N -1.564 114.104 115.700 -0.054 0.000 2.562 585 S HA -0.024 4.446 4.470 0.000 0.000 0.221 585 S C 1.694 176.277 174.600 -0.029 0.000 0.975 585 S CA 0.726 58.905 58.200 -0.035 0.000 0.918 585 S CB -1.115 62.068 63.200 -0.028 0.000 0.772 585 S HN 0.218 nan 8.310 nan 0.000 0.531 586 S N 0.794 116.469 115.700 -0.041 0.000 2.575 586 S HA 0.354 4.824 4.470 0.000 0.000 0.215 586 S C 0.350 174.945 174.600 -0.008 0.000 0.966 586 S CA -0.657 57.531 58.200 -0.021 0.000 0.911 586 S CB -0.708 62.475 63.200 -0.028 0.000 0.780 586 S HN 0.556 nan 8.310 nan 0.000 0.514 587 I N 3.090 123.646 120.570 -0.022 0.000 2.297 587 I HA 0.340 4.510 4.170 0.000 0.000 0.291 587 I C -2.564 173.556 176.117 0.006 0.000 1.033 587 I CA -2.567 58.729 61.300 -0.007 0.000 1.253 587 I CB 0.826 38.808 38.000 -0.030 0.000 1.396 587 I HN -0.065 nan 8.210 nan 0.000 0.476 588 P HA -0.016 nan 4.420 nan 0.000 0.260 588 P C 0.158 177.460 177.300 0.003 0.000 1.185 588 P CA 0.090 63.200 63.100 0.016 0.000 0.763 588 P CB 0.486 32.204 31.700 0.030 0.000 0.776 589 D N 2.774 123.170 120.400 -0.005 0.000 2.190 589 D HA -0.177 4.463 4.640 0.000 0.000 0.200 589 D C 1.394 177.681 176.300 -0.021 0.000 0.992 589 D CA 1.418 55.411 54.000 -0.013 0.000 0.854 589 D CB 0.045 40.838 40.800 -0.013 0.000 0.936 589 D HN 0.481 nan 8.370 nan 0.000 0.462 590 K N 0.229 120.616 120.400 -0.023 0.000 2.217 590 K HA -0.101 4.219 4.320 0.000 0.000 0.202 590 K C 2.006 178.570 176.600 -0.059 0.000 1.051 590 K CA 0.643 56.907 56.287 -0.038 0.000 0.952 590 K CB 0.085 32.564 32.500 -0.036 0.000 0.736 590 K HN 0.195 nan 8.250 nan 0.000 0.453 591 E N 1.067 121.245 120.200 -0.036 0.000 2.112 591 E HA -0.212 4.138 4.350 0.000 0.000 0.190 591 E C 2.102 178.658 176.600 -0.074 0.000 0.979 591 E CA 0.719 57.091 56.400 -0.046 0.000 0.814 591 E CB 0.187 29.915 29.700 0.046 0.000 0.762 591 E HN 0.074 nan 8.360 nan 0.000 0.460 592 Q N 0.620 120.400 119.800 -0.033 0.000 2.181 592 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 592 Q C 1.792 177.754 176.000 -0.065 0.000 0.980 592 Q CA 1.914 57.700 55.803 -0.029 0.000 0.862 592 Q CB -0.388 28.343 28.738 -0.011 0.000 0.905 592 Q HN 0.359 nan 8.270 nan 0.000 0.429 593 A N 0.529 123.304 122.820 -0.075 0.000 1.930 593 A HA -0.083 4.237 4.320 0.000 0.000 0.217 593 A C 1.914 179.427 177.584 -0.118 0.000 1.175 593 A CA 1.425 53.417 52.037 -0.074 0.000 0.627 593 A CB -0.842 18.124 19.000 -0.057 0.000 0.815 593 A HN 0.637 nan 8.150 nan 0.000 0.443 594 I N -3.882 116.554 120.570 -0.224 0.000 3.684 594 I HA 0.165 4.335 4.170 0.000 0.000 0.304 594 I C 0.560 176.394 176.117 -0.472 0.000 1.278 594 I CA 0.574 61.646 61.300 -0.380 0.000 1.272 594 I CB 0.247 37.755 38.000 -0.820 0.000 1.029 594 I HN 0.007 nan 8.210 nan 0.000 0.458 595 S N 2.216 117.670 115.700 -0.409 0.000 2.582 595 S HA 0.538 5.008 4.470 0.000 0.000 0.249 595 S C 0.767 175.285 174.600 -0.137 0.000 1.072 595 S CA -0.350 57.491 58.200 -0.599 0.000 1.115 595 S CB -0.222 62.791 63.200 -0.312 0.000 0.790 595 S HN 0.545 nan 8.310 nan 0.000 0.459 596 A N 1.462 124.257 122.820 -0.042 0.000 2.327 596 A HA 0.688 5.008 4.320 0.000 0.000 0.283 596 A C -0.098 177.593 177.584 0.178 0.000 1.127 596 A CA -0.435 51.645 52.037 0.072 0.000 0.810 596 A CB 0.334 19.353 19.000 0.031 0.000 1.066 596 A HN 0.534 nan 8.150 nan 0.000 0.492 597 L N 2.545 123.829 121.223 0.101 0.000 2.334 597 L HA 0.440 4.780 4.340 0.000 0.000 0.275 597 L C -1.972 174.791 176.870 -0.179 0.000 1.036 597 L CA -1.943 52.895 54.840 -0.003 0.000 0.807 597 L CB 1.127 43.159 42.059 -0.045 0.000 1.231 597 L HN 0.498 nan 8.230 nan 0.000 0.438 598 P HA 0.117 nan 4.420 nan 0.000 0.272 598 P C -1.381 175.544 177.300 -0.626 0.000 1.223 598 P CA -0.367 62.498 63.100 -0.392 0.000 0.784 598 P CB 0.403 31.870 31.700 -0.388 0.000 0.923 599 D N 0.934 121.110 120.400 -0.374 0.000 2.317 599 D HA 0.151 4.791 4.640 0.000 0.000 0.252 599 D C -0.502 175.661 176.300 -0.228 0.000 1.174 599 D CA 0.224 54.041 54.000 -0.304 0.000 0.866 599 D CB -0.060 40.661 40.800 -0.132 0.000 1.127 599 D HN 0.206 nan 8.370 nan 0.000 0.467 600 Y N 1.242 121.534 120.300 -0.013 0.000 2.310 600 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 600 Y C 0.780 176.687 175.900 0.012 0.000 1.151 600 Y CA -1.688 56.411 58.100 -0.000 0.000 1.195 600 Y CB 0.678 39.172 38.460 0.055 0.000 1.210 600 Y HN 0.332 nan 8.280 nan 0.000 0.483 601 A N 1.435 124.346 122.820 0.151 0.000 2.498 601 A HA 0.320 4.640 4.320 0.000 0.000 0.239 601 A C 0.909 178.628 177.584 0.226 0.000 1.068 601 A CA 0.284 52.400 52.037 0.132 0.000 0.766 601 A CB -0.064 18.981 19.000 0.075 0.000 1.003 601 A HN 0.889 nan 8.150 nan 0.000 0.497 602 S N 0.871 116.681 115.700 0.182 0.000 2.524 602 S HA 0.181 4.651 4.470 0.000 0.000 0.215 602 S C 0.431 175.119 174.600 0.147 0.000 0.986 602 S CA -0.191 58.107 58.200 0.163 0.000 0.911 602 S CB 0.162 63.428 63.200 0.109 0.000 0.805 602 S HN 0.718 nan 8.310 nan 0.000 0.501 603 Q N 1.238 121.139 119.800 0.168 0.000 2.413 603 Q HA 0.564 4.904 4.340 0.000 0.000 0.276 603 Q C -3.051 173.046 176.000 0.162 0.000 1.099 603 Q CA -2.230 53.643 55.803 0.116 0.000 0.814 603 Q CB 1.074 29.861 28.738 0.080 0.000 1.379 603 Q HN 0.075 nan 8.270 nan 0.000 0.436 604 P HA 0.066 nan 4.420 nan 0.000 0.270 604 P C -0.026 177.355 177.300 0.136 0.000 1.227 604 P CA 0.093 63.204 63.100 0.018 0.000 0.788 604 P CB 0.368 32.037 31.700 -0.052 0.000 0.926 605 G N 0.000 108.900 108.800 0.167 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.190 45.100 0.151 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925