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 3luk_1_A DATA FIRST_RESID 439 DATA SEQUENCE NKQFHTGIEI KVWAIACFAP QRQCTEVHLK SFTEQLRKIS RDAGXPIQGQ DATA SEQUENCE PCFCKYAQGA DSVEPXFRHL KNTYAGLQLV VVILPGKTPV YAEVKRVGDT DATA SEQUENCE VLGXATQCVQ XKNVQRTTPQ TLSNLCLKIN VKLGGV 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 439 N HA 0.000 nan 4.740 nan 0.000 0.220 439 N C 0.000 175.514 175.510 0.006 0.000 1.280 439 N CA 0.000 53.057 53.050 0.012 0.000 0.885 439 N CB 0.000 38.492 38.487 0.009 0.000 1.341 440 K N 0.787 121.188 120.400 0.001 0.000 2.378 440 K HA 0.433 4.744 4.320 -0.015 0.000 0.244 440 K C -0.297 176.274 176.600 -0.049 0.000 1.039 440 K CA -0.714 55.561 56.287 -0.019 0.000 0.863 440 K CB 1.763 34.256 32.500 -0.011 0.000 1.326 440 K HN 0.225 nan 8.250 nan 0.000 0.460 441 Q N 0.630 120.370 119.800 -0.099 0.000 2.373 441 Q HA 0.127 4.458 4.340 -0.015 0.000 0.255 441 Q C -0.741 175.118 176.000 -0.234 0.000 0.980 441 Q CA -0.226 55.508 55.803 -0.116 0.000 0.882 441 Q CB 0.424 29.097 28.738 -0.108 0.000 1.249 441 Q HN 0.376 nan 8.270 nan 0.000 0.438 442 F N 2.941 122.751 119.950 -0.234 0.000 2.495 442 F HA 0.022 4.539 4.527 -0.017 0.000 0.365 442 F C -0.002 175.642 175.800 -0.261 0.000 1.090 442 F CA -0.078 57.796 58.000 -0.210 0.000 1.235 442 F CB 0.449 39.391 39.000 -0.096 0.000 1.119 442 F HN 0.441 nan 8.300 nan 0.000 0.562 443 H N 4.022 122.731 119.070 -0.601 0.000 2.517 443 H HA 0.225 4.772 4.556 -0.016 0.000 0.317 443 H C 0.347 175.382 175.328 -0.488 0.000 1.080 443 H CA -0.221 55.591 56.048 -0.393 0.000 1.301 443 H CB 1.169 30.747 29.762 -0.306 0.000 1.425 443 H HN 0.671 nan 8.280 nan 0.000 0.471 444 T N -1.175 113.384 114.554 0.009 0.000 2.881 444 T HA 0.453 4.793 4.350 -0.015 0.000 0.278 444 T C 1.257 175.975 174.700 0.030 0.000 0.982 444 T CA -0.059 62.098 62.100 0.096 0.000 0.989 444 T CB 1.496 70.462 68.868 0.164 0.000 1.058 444 T HN 0.748 nan 8.240 nan 0.000 0.529 445 G N 0.541 109.368 108.800 0.045 0.000 2.176 445 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.253 445 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.253 445 G C 0.126 175.020 174.900 -0.010 0.000 0.979 445 G CA -0.018 45.093 45.100 0.017 0.000 0.641 445 G HN 0.934 nan 8.290 nan 0.000 0.530 446 I N 1.294 121.845 120.570 -0.031 0.000 2.496 446 I HA 0.348 4.509 4.170 -0.015 0.000 0.285 446 I C 0.277 176.378 176.117 -0.026 0.000 1.080 446 I CA 0.404 61.673 61.300 -0.051 0.000 1.404 446 I CB 0.777 38.720 38.000 -0.096 0.000 1.403 446 I HN 0.132 nan 8.210 nan 0.000 0.539 447 E N 7.130 127.315 120.200 -0.025 0.000 2.265 447 E HA 0.415 4.756 4.350 -0.015 0.000 0.262 447 E C -1.010 175.579 176.600 -0.018 0.000 0.889 447 E CA -0.481 55.910 56.400 -0.015 0.000 0.789 447 E CB 2.208 31.909 29.700 0.002 0.000 1.221 447 E HN 0.473 nan 8.360 nan 0.000 0.414 448 I N 4.052 124.599 120.570 -0.038 0.000 2.282 448 I HA 0.135 4.296 4.170 -0.015 0.000 0.290 448 I C 1.017 177.176 176.117 0.069 0.000 1.090 448 I CA -0.025 61.256 61.300 -0.031 0.000 1.231 448 I CB 0.340 38.243 38.000 -0.160 0.000 1.434 448 I HN 0.363 nan 8.210 nan 0.000 0.487 449 K N 3.508 123.975 120.400 0.111 0.000 2.242 449 K HA 0.191 4.501 4.320 -0.015 0.000 0.200 449 K C 0.161 176.887 176.600 0.209 0.000 1.050 449 K CA 0.667 57.045 56.287 0.152 0.000 0.981 449 K CB 0.575 33.125 32.500 0.084 0.000 0.795 449 K HN 0.302 nan 8.250 nan 0.000 0.477 450 V N 3.742 123.767 119.914 0.184 0.000 2.326 450 V HA 0.288 4.399 4.120 -0.015 0.000 0.281 450 V C -0.773 175.444 176.094 0.205 0.000 1.015 450 V CA -0.808 61.569 62.300 0.128 0.000 0.823 450 V CB 0.504 32.366 31.823 0.066 0.000 1.009 450 V HN 0.278 nan 8.190 nan 0.000 0.436 451 W N 3.661 124.914 121.300 -0.079 0.000 3.075 451 W HA 0.926 5.572 4.660 -0.022 0.000 0.334 451 W C -1.180 175.281 176.519 -0.097 0.000 1.243 451 W CA -1.331 55.965 57.345 -0.083 0.000 1.170 451 W CB 1.801 31.233 29.460 -0.047 0.000 1.452 451 W HN 0.602 nan 8.180 nan 0.000 0.572 452 A N 2.061 124.890 122.820 0.014 0.000 2.454 452 A HA 0.840 5.151 4.320 -0.015 0.000 0.302 452 A C -1.510 176.131 177.584 0.094 0.000 1.079 452 A CA -1.001 50.969 52.037 -0.113 0.000 0.731 452 A CB 1.717 20.636 19.000 -0.135 0.000 1.299 452 A HN 0.573 nan 8.150 nan 0.000 0.413 453 I N 1.349 121.957 120.570 0.063 0.000 2.354 453 I HA 0.543 4.703 4.170 -0.015 0.000 0.292 453 I C 0.356 176.587 176.117 0.191 0.000 0.989 453 I CA -0.414 60.974 61.300 0.147 0.000 1.188 453 I CB 1.921 39.953 38.000 0.053 0.000 1.342 453 I HN 0.699 nan 8.210 nan 0.000 0.457 454 A N 5.705 128.656 122.820 0.219 0.000 2.293 454 A HA 0.405 4.716 4.320 -0.015 0.000 0.312 454 A C -0.700 176.931 177.584 0.078 0.000 1.309 454 A CA -0.372 51.783 52.037 0.195 0.000 0.839 454 A CB 0.878 20.136 19.000 0.431 0.000 1.155 454 A HN 0.823 nan 8.150 nan 0.000 0.501 455 C N 3.740 122.939 119.300 -0.168 0.000 2.225 455 C HA 0.572 5.023 4.460 -0.015 0.000 0.328 455 C C 0.539 175.453 174.990 -0.127 0.000 1.187 455 C CA -0.418 58.522 59.018 -0.129 0.000 1.665 455 C CB -1.861 25.666 27.740 -0.355 0.000 2.253 455 C HN 0.806 nan 8.230 nan 0.000 0.497 456 F N 3.552 123.558 119.950 0.093 0.000 2.765 456 F HA 0.280 4.798 4.527 -0.015 0.000 0.302 456 F C 1.631 177.493 175.800 0.102 0.000 1.111 456 F CA 0.306 58.368 58.000 0.103 0.000 1.359 456 F CB -0.188 38.860 39.000 0.080 0.000 1.097 456 F HN 0.708 nan 8.300 nan 0.000 0.577 457 A N 0.708 123.666 122.820 0.229 0.000 2.340 457 A HA 0.495 4.806 4.320 -0.015 0.000 0.268 457 A C -2.326 175.365 177.584 0.177 0.000 1.100 457 A CA -1.583 50.552 52.037 0.163 0.000 0.803 457 A CB -0.195 18.870 19.000 0.109 0.000 1.043 457 A HN -0.103 nan 8.150 nan 0.000 0.488 458 P HA 0.048 nan 4.420 nan 0.000 0.267 458 P C 0.504 177.776 177.300 -0.047 0.000 1.205 458 P CA 0.012 63.118 63.100 0.011 0.000 0.765 458 P CB 0.567 32.263 31.700 -0.008 0.000 0.828 459 Q N 4.302 123.913 119.800 -0.316 0.000 2.181 459 Q HA -0.248 4.083 4.340 -0.015 0.000 0.205 459 Q C 1.850 177.742 176.000 -0.180 0.000 0.980 459 Q CA 1.528 57.008 55.803 -0.538 0.000 0.862 459 Q CB -0.066 27.998 28.738 -1.122 0.000 0.905 459 Q HN 0.382 nan 8.270 nan 0.000 0.429 460 R N -0.667 119.755 120.500 -0.130 0.000 2.237 460 R HA -0.115 4.215 4.340 -0.015 0.000 0.219 460 R C 1.531 177.824 176.300 -0.011 0.000 1.080 460 R CA 1.493 57.560 56.100 -0.055 0.000 0.995 460 R CB -0.029 30.240 30.300 -0.052 0.000 0.875 460 R HN 0.391 nan 8.270 nan 0.000 0.462 461 Q N -0.310 119.479 119.800 -0.018 0.000 2.390 461 Q HA 0.113 4.444 4.340 -0.015 0.000 0.216 461 Q C 0.211 176.161 176.000 -0.084 0.000 0.916 461 Q CA 0.402 56.186 55.803 -0.031 0.000 0.911 461 Q CB 0.955 29.674 28.738 -0.032 0.000 1.035 461 Q HN 0.252 nan 8.270 nan 0.000 0.541 462 C N 3.092 122.388 119.300 -0.007 0.000 2.492 462 C HA 0.417 4.868 4.460 -0.015 0.000 0.284 462 C C 0.738 175.879 174.990 0.252 0.000 1.082 462 C CA -0.632 58.390 59.018 0.008 0.000 1.555 462 C CB -0.888 26.881 27.740 0.048 0.000 1.798 462 C HN 0.437 nan 8.230 nan 0.000 0.413 463 T N 1.272 116.087 114.554 0.436 0.000 2.788 463 T HA 0.265 4.606 4.350 -0.015 0.000 0.280 463 T C 1.245 176.132 174.700 0.312 0.000 0.984 463 T CA -0.091 62.211 62.100 0.336 0.000 0.972 463 T CB 0.751 69.768 68.868 0.248 0.000 1.039 463 T HN 0.614 nan 8.240 nan 0.000 0.530 464 E N -0.045 120.291 120.200 0.226 0.000 2.097 464 E HA -0.122 4.219 4.350 -0.015 0.000 0.196 464 E C 2.093 178.756 176.600 0.105 0.000 1.000 464 E CA 0.962 57.463 56.400 0.167 0.000 0.804 464 E CB -0.645 29.123 29.700 0.113 0.000 0.740 464 E HN 0.506 nan 8.360 nan 0.000 0.454 465 V N 0.758 120.698 119.914 0.043 0.000 2.548 465 V HA -0.236 3.875 4.120 -0.015 0.000 0.249 465 V C 1.801 177.893 176.094 -0.003 0.000 1.055 465 V CA 1.887 64.176 62.300 -0.019 0.000 1.065 465 V CB -0.332 31.434 31.823 -0.096 0.000 0.681 465 V HN 0.272 nan 8.190 nan 0.000 0.462 466 H N -0.204 118.920 119.070 0.090 0.000 2.319 466 H HA -0.126 4.443 4.556 0.023 0.000 0.299 466 H C 2.209 177.625 175.328 0.146 0.000 1.092 466 H CA 2.345 58.455 56.048 0.104 0.000 1.302 466 H CB -0.222 29.588 29.762 0.081 0.000 1.373 466 H HN 0.350 nan 8.280 nan 0.000 0.497 467 L N 0.349 121.728 121.223 0.260 0.000 2.042 467 L HA -0.214 4.117 4.340 -0.015 0.000 0.210 467 L C 2.421 179.440 176.870 0.248 0.000 1.076 467 L CA 1.178 56.158 54.840 0.234 0.000 0.749 467 L CB -0.335 41.796 42.059 0.120 0.000 0.893 467 L HN 0.230 nan 8.230 nan 0.000 0.432 468 K N -0.440 120.055 120.400 0.157 0.000 2.057 468 K HA -0.140 4.170 4.320 -0.015 0.000 0.207 468 K C 2.411 179.085 176.600 0.124 0.000 1.049 468 K CA 1.543 57.899 56.287 0.115 0.000 0.931 468 K CB -0.346 32.192 32.500 0.063 0.000 0.714 468 K HN 0.183 nan 8.250 nan 0.000 0.440 469 S N 0.608 116.389 115.700 0.135 0.000 2.355 469 S HA -0.145 4.316 4.470 -0.015 0.000 0.222 469 S C 1.891 176.587 174.600 0.159 0.000 1.031 469 S CA 0.976 59.248 58.200 0.121 0.000 0.993 469 S CB -0.371 62.896 63.200 0.112 0.000 0.859 469 S HN 0.326 nan 8.310 nan 0.000 0.453 470 F N 2.308 122.313 119.950 0.093 0.000 2.126 470 F HA -0.094 4.417 4.527 -0.026 0.000 0.299 470 F C 2.269 178.127 175.800 0.097 0.000 1.096 470 F CA 2.186 60.242 58.000 0.094 0.000 1.255 470 F CB -1.068 37.997 39.000 0.108 0.000 0.997 470 F HN 0.188 nan 8.300 nan 0.000 0.479 471 T N -0.198 114.359 114.554 0.005 0.000 2.777 471 T HA -0.201 4.139 4.350 -0.015 0.000 0.266 471 T C 1.660 176.313 174.700 -0.079 0.000 1.040 471 T CA 1.553 63.622 62.100 -0.052 0.000 1.141 471 T CB -0.344 68.652 68.868 0.214 0.000 0.868 471 T HN 0.333 nan 8.240 nan 0.000 0.444 472 E N 1.305 121.497 120.200 -0.013 0.000 2.077 472 E HA -0.158 4.182 4.350 -0.015 0.000 0.193 472 E C 2.310 178.874 176.600 -0.059 0.000 0.989 472 E CA 1.330 57.721 56.400 -0.014 0.000 0.800 472 E CB -0.242 29.467 29.700 0.014 0.000 0.746 472 E HN 0.358 nan 8.360 nan 0.000 0.452 473 Q N -0.266 119.483 119.800 -0.085 0.000 2.119 473 Q HA -0.113 4.218 4.340 -0.015 0.000 0.201 473 Q C 2.305 178.210 176.000 -0.159 0.000 0.972 473 Q CA 1.076 56.825 55.803 -0.091 0.000 0.847 473 Q CB -0.433 28.275 28.738 -0.049 0.000 0.903 473 Q HN 0.338 nan 8.270 nan 0.000 0.433 474 L N 1.213 122.253 121.223 -0.304 0.000 2.056 474 L HA -0.127 4.204 4.340 -0.015 0.000 0.207 474 L C 2.553 179.293 176.870 -0.217 0.000 1.078 474 L CA 1.664 56.303 54.840 -0.336 0.000 0.749 474 L CB -0.476 41.224 42.059 -0.598 0.000 0.901 474 L HN 0.069 nan 8.230 nan 0.000 0.433 475 R N -0.311 120.090 120.500 -0.165 0.000 2.083 475 R HA -0.208 4.123 4.340 -0.015 0.000 0.237 475 R C 2.258 178.516 176.300 -0.070 0.000 1.137 475 R CA 1.992 58.035 56.100 -0.094 0.000 0.951 475 R CB -0.147 30.137 30.300 -0.027 0.000 0.851 475 R HN 0.393 nan 8.270 nan 0.000 0.434 476 K N 0.177 120.540 120.400 -0.062 0.000 2.025 476 K HA -0.113 4.198 4.320 -0.015 0.000 0.207 476 K C 2.194 178.768 176.600 -0.044 0.000 1.049 476 K CA 1.426 57.688 56.287 -0.042 0.000 0.933 476 K CB -0.234 32.247 32.500 -0.032 0.000 0.714 476 K HN 0.287 nan 8.250 nan 0.000 0.438 477 I N 1.484 122.021 120.570 -0.056 0.000 2.353 477 I HA -0.268 3.893 4.170 -0.015 0.000 0.248 477 I C 2.330 178.423 176.117 -0.040 0.000 1.119 477 I CA 1.323 62.596 61.300 -0.047 0.000 1.417 477 I CB -0.046 37.927 38.000 -0.046 0.000 1.078 477 I HN 0.153 nan 8.210 nan 0.000 0.421 478 S N 0.849 116.517 115.700 -0.055 0.000 2.383 478 S HA -0.251 4.209 4.470 -0.015 0.000 0.227 478 S C 2.227 176.822 174.600 -0.009 0.000 1.026 478 S CA 1.058 59.238 58.200 -0.033 0.000 0.981 478 S CB -0.652 62.496 63.200 -0.087 0.000 0.818 478 S HN 0.527 nan 8.310 nan 0.000 0.472 479 R N 1.559 122.044 120.500 -0.025 0.000 2.070 479 R HA -0.151 4.180 4.340 -0.015 0.000 0.233 479 R C 1.388 177.682 176.300 -0.010 0.000 1.137 479 R CA 2.086 58.179 56.100 -0.011 0.000 0.945 479 R CB -0.697 29.593 30.300 -0.015 0.000 0.845 479 R HN 0.332 nan 8.270 nan 0.000 0.430 480 D N 0.348 120.734 120.400 -0.024 0.000 2.182 480 D HA -0.129 4.501 4.640 -0.015 0.000 0.201 480 D C 1.543 177.808 176.300 -0.058 0.000 0.986 480 D CA 1.503 55.481 54.000 -0.037 0.000 0.847 480 D CB -0.148 40.628 40.800 -0.041 0.000 0.942 480 D HN 0.445 nan 8.370 nan 0.000 0.467 481 A N -0.047 122.743 122.820 -0.050 0.000 2.169 481 A HA 0.433 4.744 4.320 -0.015 0.000 0.212 481 A C 1.330 178.887 177.584 -0.045 0.000 1.153 481 A CA 1.142 53.114 52.037 -0.109 0.000 0.756 481 A CB -0.348 18.636 19.000 -0.028 0.000 0.813 481 A HN 0.340 nan 8.150 nan 0.000 0.471 485 I N 2.646 123.136 120.570 -0.132 0.000 2.315 485 I HA 0.182 4.342 4.170 -0.015 0.000 0.291 485 I C 1.182 177.249 176.117 -0.083 0.000 1.006 485 I CA -0.707 60.448 61.300 -0.242 0.000 1.265 485 I CB 1.553 39.248 38.000 -0.509 0.000 1.387 485 I HN 0.405 nan 8.210 nan 0.000 0.475 486 Q N 4.924 124.770 119.800 0.077 0.000 2.395 486 Q HA 0.142 4.473 4.340 -0.015 0.000 0.271 486 Q C 1.082 177.295 176.000 0.355 0.000 1.026 486 Q CA 0.101 56.025 55.803 0.201 0.000 0.900 486 Q CB 0.952 29.812 28.738 0.205 0.000 1.266 486 Q HN 0.837 nan 8.270 nan 0.000 0.430 487 G N 1.544 110.471 108.800 0.213 0.000 2.443 487 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.219 487 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.219 487 G C 0.346 175.367 174.900 0.202 0.000 1.131 487 G CA 0.459 45.681 45.100 0.204 0.000 0.775 487 G HN 0.620 nan 8.290 nan 0.000 0.547 488 Q N 1.320 121.192 119.800 0.119 0.000 2.368 488 Q HA 0.381 4.712 4.340 -0.015 0.000 0.256 488 Q C -2.449 173.376 176.000 -0.291 0.000 0.980 488 Q CA -2.866 52.906 55.803 -0.052 0.000 0.887 488 Q CB 2.064 30.776 28.738 -0.043 0.000 1.221 488 Q HN 0.095 nan 8.270 nan 0.000 0.458 489 P HA 0.022 nan 4.420 nan 0.000 0.274 489 P C 0.517 177.461 177.300 -0.594 0.000 1.231 489 P CA -0.221 62.181 63.100 -1.163 0.000 0.790 489 P CB 0.989 31.869 31.700 -1.366 0.000 0.951 490 C N 0.871 119.843 119.300 -0.548 0.000 2.472 490 C HA 0.314 4.765 4.460 -0.015 0.000 0.278 490 C C 0.557 175.329 174.990 -0.362 0.000 1.447 490 C CA -0.238 58.538 59.018 -0.403 0.000 1.773 490 C CB -1.996 25.445 27.740 -0.497 0.000 1.793 490 C HN 0.535 nan 8.230 nan 0.000 0.544 491 F N -0.528 119.097 119.950 -0.542 0.000 2.622 491 F HA 0.509 5.029 4.527 -0.012 0.000 0.318 491 F C -1.355 174.264 175.800 -0.301 0.000 1.135 491 F CA -0.766 57.012 58.000 -0.370 0.000 1.015 491 F CB 0.869 39.598 39.000 -0.451 0.000 1.275 491 F HN 0.093 nan 8.300 nan 0.000 0.457 492 C N 7.379 126.264 119.300 -0.692 0.000 2.679 492 C HA 0.671 5.122 4.460 -0.015 0.000 0.354 492 C C -1.534 173.046 174.990 -0.684 0.000 1.067 492 C CA -0.380 58.325 59.018 -0.523 0.000 1.317 492 C CB 0.186 27.727 27.740 -0.332 0.000 1.843 492 C HN 0.950 nan 8.230 nan 0.000 0.459 493 K N 3.648 123.647 120.400 -0.668 0.000 2.482 493 K HA 0.538 4.849 4.320 -0.015 0.000 0.257 493 K C -1.572 174.793 176.600 -0.391 0.000 0.969 493 K CA -0.538 55.453 56.287 -0.494 0.000 0.842 493 K CB 2.162 34.368 32.500 -0.490 0.000 1.359 493 K HN 0.554 nan 8.250 nan 0.000 0.441 494 Y N 0.315 120.520 120.300 -0.158 0.000 2.335 494 Y HA 0.572 5.109 4.550 -0.022 0.000 0.323 494 Y C 0.307 176.076 175.900 -0.219 0.000 1.224 494 Y CA -0.170 57.831 58.100 -0.166 0.000 1.241 494 Y CB 1.761 40.156 38.460 -0.109 0.000 1.235 494 Y HN 0.656 nan 8.280 nan 0.000 0.492 495 A N 1.665 124.367 122.820 -0.197 0.000 2.609 495 A HA 0.711 5.022 4.320 -0.015 0.000 0.291 495 A C -1.661 175.844 177.584 -0.132 0.000 1.096 495 A CA -0.986 50.888 52.037 -0.272 0.000 0.684 495 A CB 1.811 20.450 19.000 -0.601 0.000 1.282 495 A HN 0.692 nan 8.150 nan 0.000 0.412 496 Q N 0.152 119.984 119.800 0.053 0.000 2.304 496 Q HA 0.562 4.893 4.340 -0.015 0.000 0.270 496 Q C -0.172 175.965 176.000 0.228 0.000 1.035 496 Q CA -0.113 55.791 55.803 0.167 0.000 0.781 496 Q CB 2.257 31.048 28.738 0.089 0.000 1.261 496 Q HN 2.318 nan 8.270 nan 0.000 0.444 497 G N 0.767 109.728 108.800 0.270 0.000 2.721 497 G HA2 -0.091 3.860 3.960 -0.015 0.000 0.686 497 G HA3 -0.091 3.860 3.960 -0.015 0.000 0.686 497 G C 0.476 175.445 174.900 0.116 0.000 1.236 497 G CA -0.333 44.857 45.100 0.150 0.000 0.786 497 G HN 0.725 nan 8.290 nan 0.000 0.616 498 A N 0.600 123.419 122.820 -0.001 0.000 1.940 498 A HA -0.025 4.286 4.320 -0.015 0.000 0.219 498 A C 2.008 179.563 177.584 -0.048 0.000 1.176 498 A CA 2.546 54.532 52.037 -0.086 0.000 0.631 498 A CB -0.342 18.604 19.000 -0.090 0.000 0.814 498 A HN 0.795 nan 8.150 nan 0.000 0.446 499 D N -0.096 120.304 120.400 -0.001 0.000 2.309 499 D HA -0.088 4.543 4.640 -0.015 0.000 0.212 499 D C 2.167 178.484 176.300 0.028 0.000 0.968 499 D CA 1.362 55.364 54.000 0.003 0.000 0.882 499 D CB -0.212 40.594 40.800 0.010 0.000 0.918 499 D HN 0.629 nan 8.370 nan 0.000 0.503 500 S N -0.766 114.988 115.700 0.090 0.000 2.527 500 S HA -0.013 4.448 4.470 -0.015 0.000 0.222 500 S C 2.003 176.681 174.600 0.131 0.000 0.985 500 S CA 0.025 58.304 58.200 0.131 0.000 0.921 500 S CB -0.123 63.189 63.200 0.187 0.000 0.772 500 S HN 0.043 nan 8.310 nan 0.000 0.529 501 V N 2.150 122.086 119.914 0.037 0.000 2.261 501 V HA -0.180 3.931 4.120 -0.015 0.000 0.246 501 V C 2.822 178.723 176.094 -0.321 0.000 1.047 501 V CA 2.328 64.496 62.300 -0.219 0.000 1.015 501 V CB -0.815 30.706 31.823 -0.504 0.000 0.642 501 V HN 0.621 nan 8.190 nan 0.000 0.446 502 E N 0.236 120.324 120.200 -0.186 0.000 2.051 502 E HA -0.119 4.221 4.350 -0.015 0.000 0.192 502 E C -1.212 175.402 176.600 0.023 0.000 0.991 502 E CA 0.579 56.926 56.400 -0.089 0.000 0.799 502 E CB -0.825 28.845 29.700 -0.050 0.000 0.748 502 E HN 0.489 nan 8.360 nan 0.000 0.449 506 R N 0.403 121.036 120.500 0.222 0.000 2.081 506 R HA -0.147 4.183 4.340 -0.015 0.000 0.235 506 R C 2.071 178.427 176.300 0.093 0.000 1.131 506 R CA 1.752 57.925 56.100 0.122 0.000 0.960 506 R CB -0.634 29.727 30.300 0.101 0.000 0.856 506 R HN 0.396 nan 8.270 nan 0.000 0.436 507 H N 1.147 120.240 119.070 0.040 0.000 2.353 507 H HA -0.097 4.449 4.556 -0.016 0.000 0.300 507 H C 2.053 177.359 175.328 -0.036 0.000 1.090 507 H CA 1.532 57.582 56.048 0.002 0.000 1.327 507 H CB 0.045 29.819 29.762 0.020 0.000 1.383 507 H HN 0.138 nan 8.280 nan 0.000 0.508 508 L N 0.667 121.798 121.223 -0.154 0.000 2.012 508 L HA -0.204 4.127 4.340 -0.015 0.000 0.210 508 L C 2.932 179.730 176.870 -0.119 0.000 1.073 508 L CA 1.804 56.531 54.840 -0.190 0.000 0.748 508 L CB -0.417 41.498 42.059 -0.241 0.000 0.891 508 L HN 0.238 nan 8.230 nan 0.000 0.431 509 K N 0.078 120.425 120.400 -0.089 0.000 2.097 509 K HA -0.159 4.152 4.320 -0.015 0.000 0.206 509 K C 1.653 178.200 176.600 -0.089 0.000 1.049 509 K CA 1.443 57.691 56.287 -0.065 0.000 0.933 509 K CB 0.065 32.548 32.500 -0.029 0.000 0.717 509 K HN 0.248 nan 8.250 nan 0.000 0.442 510 N N -0.408 118.218 118.700 -0.125 0.000 2.467 510 N HA -0.029 4.702 4.740 -0.015 0.000 0.184 510 N C 0.642 176.015 175.510 -0.228 0.000 1.106 510 N CA 0.911 53.880 53.050 -0.135 0.000 0.892 510 N CB 0.531 38.968 38.487 -0.084 0.000 0.969 510 N HN 0.212 nan 8.380 nan 0.000 0.454 511 T N -1.453 112.879 114.554 -0.370 0.000 3.058 511 T HA 0.161 4.502 4.350 -0.015 0.000 0.247 511 T C -0.272 174.036 174.700 -0.654 0.000 0.987 511 T CA 0.179 61.913 62.100 -0.609 0.000 1.062 511 T CB 0.251 68.499 68.868 -1.032 0.000 1.048 511 T HN 0.016 nan 8.240 nan 0.000 0.468 512 Y N 2.294 122.496 120.300 -0.163 0.000 2.593 512 Y HA 0.696 5.238 4.550 -0.014 0.000 0.331 512 Y C 0.398 176.250 175.900 -0.081 0.000 0.986 512 Y CA -1.687 56.349 58.100 -0.108 0.000 1.262 512 Y CB 0.199 38.590 38.460 -0.115 0.000 1.098 512 Y HN 0.142 nan 8.280 nan 0.000 0.506 513 A N 1.895 124.735 122.820 0.033 0.000 2.511 513 A HA 0.448 4.758 4.320 -0.015 0.000 0.242 513 A C 1.418 179.029 177.584 0.044 0.000 1.069 513 A CA 0.623 52.672 52.037 0.019 0.000 0.763 513 A CB -0.509 18.491 19.000 -0.001 0.000 1.001 513 A HN 1.482 nan 8.150 nan 0.000 0.498 514 G N 0.493 109.309 108.800 0.025 0.000 2.148 514 G HA2 -0.136 3.815 3.960 -0.015 0.000 0.254 514 G HA3 -0.136 3.815 3.960 -0.015 0.000 0.254 514 G C 0.165 175.083 174.900 0.031 0.000 0.981 514 G CA 0.307 45.422 45.100 0.025 0.000 0.670 514 G HN 1.700 nan 8.290 nan 0.000 0.528 515 L N 0.370 121.613 121.223 0.033 0.000 2.559 515 L HA 0.371 4.702 4.340 -0.015 0.000 0.274 515 L C 1.329 178.204 176.870 0.008 0.000 1.205 515 L CA 1.286 56.138 54.840 0.019 0.000 0.907 515 L CB 0.577 42.635 42.059 -0.002 0.000 1.153 515 L HN 0.385 nan 8.230 nan 0.000 0.490 516 Q N 3.897 123.716 119.800 0.031 0.000 2.402 516 Q HA 0.332 4.662 4.340 -0.015 0.000 0.231 516 Q C -0.819 175.186 176.000 0.009 0.000 0.888 516 Q CA 0.023 55.836 55.803 0.018 0.000 0.938 516 Q CB 0.748 29.503 28.738 0.029 0.000 1.086 516 Q HN 0.597 nan 8.270 nan 0.000 0.543 517 L N -0.261 120.987 121.223 0.042 0.000 2.592 517 L HA 0.383 4.714 4.340 -0.015 0.000 0.258 517 L C -1.925 174.987 176.870 0.070 0.000 0.926 517 L CA -0.698 54.167 54.840 0.041 0.000 0.885 517 L CB 2.319 44.403 42.059 0.042 0.000 1.380 517 L HN -0.294 nan 8.230 nan 0.000 0.415 518 V N 4.933 124.843 119.914 -0.007 0.000 2.384 518 V HA 0.519 4.630 4.120 -0.015 0.000 0.287 518 V C -0.335 175.825 176.094 0.110 0.000 1.020 518 V CA -0.758 61.543 62.300 0.002 0.000 0.850 518 V CB 1.710 33.375 31.823 -0.263 0.000 0.987 518 V HN 0.511 nan 8.190 nan 0.000 0.436 519 V N 6.044 126.103 119.914 0.241 0.000 2.432 519 V HA 0.324 4.435 4.120 -0.015 0.000 0.271 519 V C 0.048 176.298 176.094 0.260 0.000 1.046 519 V CA -0.311 62.147 62.300 0.263 0.000 0.945 519 V CB 1.615 33.666 31.823 0.380 0.000 0.992 519 V HN 0.618 nan 8.190 nan 0.000 0.471 520 V N 6.502 126.563 119.914 0.245 0.000 2.357 520 V HA 0.411 4.522 4.120 -0.015 0.000 0.284 520 V C -0.045 176.189 176.094 0.232 0.000 1.018 520 V CA -0.580 61.901 62.300 0.302 0.000 0.841 520 V CB 1.533 33.552 31.823 0.327 0.000 0.991 520 V HN 0.582 nan 8.190 nan 0.000 0.437 521 I N 6.468 127.169 120.570 0.218 0.000 2.352 521 I HA 0.378 4.539 4.170 -0.015 0.000 0.290 521 I C -0.048 176.177 176.117 0.181 0.000 1.036 521 I CA -0.092 61.278 61.300 0.117 0.000 1.336 521 I CB 0.835 38.853 38.000 0.029 0.000 1.407 521 I HN 0.390 nan 8.210 nan 0.000 0.497 522 L N 8.363 129.657 121.223 0.117 0.000 2.329 522 L HA 0.452 4.783 4.340 -0.015 0.000 0.279 522 L C -2.132 174.780 176.870 0.070 0.000 1.014 522 L CA -1.656 53.253 54.840 0.115 0.000 0.814 522 L CB 1.954 44.065 42.059 0.087 0.000 1.257 522 L HN 0.363 nan 8.230 nan 0.000 0.424 523 P HA 0.197 nan 4.420 nan 0.000 0.232 523 P C 0.474 177.788 177.300 0.023 0.000 1.814 523 P CA 0.235 63.363 63.100 0.046 0.000 1.085 523 P CB 0.640 32.379 31.700 0.064 0.000 1.901 524 G N 3.075 111.879 108.800 0.006 0.000 2.539 524 G HA2 -0.219 3.731 3.960 -0.015 0.000 0.256 524 G HA3 -0.219 3.731 3.960 -0.015 0.000 0.256 524 G C -0.723 174.168 174.900 -0.015 0.000 1.233 524 G CA -0.608 44.486 45.100 -0.009 0.000 0.936 524 G HN 0.424 nan 8.290 nan 0.000 0.571 525 K N 1.381 121.768 120.400 -0.020 0.000 2.312 525 K HA 0.623 4.933 4.320 -0.015 0.000 0.287 525 K C 0.221 176.817 176.600 -0.007 0.000 1.062 525 K CA 0.575 56.846 56.287 -0.027 0.000 0.934 525 K CB 0.919 33.401 32.500 -0.031 0.000 1.027 525 K HN 1.009 nan 8.250 nan 0.000 0.478 526 T N 1.752 116.306 114.554 0.001 0.000 2.942 526 T HA 0.340 4.680 4.350 -0.015 0.000 0.327 526 T C -2.314 172.396 174.700 0.017 0.000 1.360 526 T CA -1.234 60.872 62.100 0.009 0.000 1.055 526 T CB 1.299 70.174 68.868 0.013 0.000 1.261 526 T HN 0.149 nan 8.240 nan 0.000 0.485 527 P HA 0.070 nan 4.420 nan 0.000 0.230 527 P C 1.590 178.864 177.300 -0.044 0.000 1.158 527 P CA 0.262 63.358 63.100 -0.006 0.000 0.769 527 P CB 0.058 31.748 31.700 -0.016 0.000 0.807 528 V N -0.955 118.909 119.914 -0.082 0.000 2.392 528 V HA -0.290 3.820 4.120 -0.015 0.000 0.249 528 V C 2.203 178.186 176.094 -0.184 0.000 1.059 528 V CA 1.764 63.928 62.300 -0.227 0.000 1.051 528 V CB -1.250 30.353 31.823 -0.368 0.000 0.658 528 V HN 0.129 nan 8.190 nan 0.000 0.455 529 Y N 1.381 121.588 120.300 -0.156 0.000 2.097 529 Y HA -0.266 4.274 4.550 -0.016 0.000 0.282 529 Y C 2.424 178.274 175.900 -0.084 0.000 1.152 529 Y CA 1.924 59.962 58.100 -0.103 0.000 1.136 529 Y CB -0.504 37.922 38.460 -0.057 0.000 0.975 529 Y HN 0.155 nan 8.280 nan 0.000 0.498 530 A N -0.138 122.676 122.820 -0.010 0.000 1.940 530 A HA -0.251 4.060 4.320 -0.015 0.000 0.219 530 A C 2.065 179.551 177.584 -0.165 0.000 1.176 530 A CA 2.046 54.033 52.037 -0.083 0.000 0.631 530 A CB -0.806 18.202 19.000 0.013 0.000 0.814 530 A HN 0.593 nan 8.150 nan 0.000 0.446 531 E N -0.256 119.840 120.200 -0.174 0.000 2.107 531 E HA -0.072 4.269 4.350 -0.015 0.000 0.191 531 E C 1.783 178.230 176.600 -0.254 0.000 0.982 531 E CA 1.234 57.516 56.400 -0.197 0.000 0.809 531 E CB -0.340 29.236 29.700 -0.206 0.000 0.756 531 E HN 0.228 nan 8.360 nan 0.000 0.459 532 V N 1.271 120.999 119.914 -0.310 0.000 2.332 532 V HA -0.268 3.843 4.120 -0.015 0.000 0.248 532 V C 2.210 178.234 176.094 -0.116 0.000 1.055 532 V CA 1.964 64.126 62.300 -0.229 0.000 1.038 532 V CB -0.486 31.236 31.823 -0.169 0.000 0.651 532 V HN 0.210 nan 8.190 nan 0.000 0.450 533 K N -0.061 120.185 120.400 -0.256 0.000 2.057 533 K HA -0.120 4.191 4.320 -0.015 0.000 0.206 533 K C 2.185 178.727 176.600 -0.097 0.000 1.050 533 K CA 1.239 57.405 56.287 -0.200 0.000 0.935 533 K CB -0.521 31.783 32.500 -0.325 0.000 0.715 533 K HN 0.400 nan 8.250 nan 0.000 0.439 534 R N 0.930 121.369 120.500 -0.102 0.000 2.070 534 R HA -0.104 4.227 4.340 -0.015 0.000 0.233 534 R C 2.133 178.417 176.300 -0.028 0.000 1.137 534 R CA 1.470 57.535 56.100 -0.060 0.000 0.945 534 R CB -0.158 30.103 30.300 -0.066 0.000 0.845 534 R HN -0.060 nan 8.270 nan 0.000 0.430 535 V N 0.168 120.063 119.914 -0.031 0.000 2.307 535 V HA -0.117 3.994 4.120 -0.015 0.000 0.245 535 V C 2.407 178.584 176.094 0.137 0.000 1.045 535 V CA 2.012 64.332 62.300 0.032 0.000 1.024 535 V CB -0.848 30.952 31.823 -0.040 0.000 0.651 535 V HN 0.664 nan 8.190 nan 0.000 0.449 536 G N -0.323 108.592 108.800 0.193 0.000 2.414 536 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.215 536 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.215 536 G C 1.219 176.152 174.900 0.056 0.000 1.188 536 G CA 0.994 46.190 45.100 0.160 0.000 0.783 536 G HN 0.501 nan 8.290 nan 0.000 0.537 537 D N -0.575 119.841 120.400 0.026 0.000 2.249 537 D HA 0.056 4.686 4.640 -0.015 0.000 0.205 537 D C 2.392 178.694 176.300 0.004 0.000 0.962 537 D CA 1.071 55.074 54.000 0.004 0.000 0.860 537 D CB 0.165 40.958 40.800 -0.011 0.000 0.955 537 D HN 0.266 nan 8.370 nan 0.000 0.505 538 T N -0.670 113.887 114.554 0.006 0.000 3.056 538 T HA 0.091 4.431 4.350 -0.015 0.000 0.243 538 T C 2.092 176.797 174.700 0.009 0.000 0.995 538 T CA 0.037 62.139 62.100 0.003 0.000 1.091 538 T CB 0.448 69.314 68.868 -0.005 0.000 0.990 538 T HN -0.111 nan 8.240 nan 0.000 0.464 539 V N 1.337 121.262 119.914 0.018 0.000 2.379 539 V HA 0.195 4.306 4.120 -0.015 0.000 0.243 539 V C 1.994 178.105 176.094 0.029 0.000 1.035 539 V CA 1.316 63.629 62.300 0.022 0.000 1.035 539 V CB -0.289 31.548 31.823 0.024 0.000 0.673 539 V HN 0.349 nan 8.190 nan 0.000 0.457 540 L N -0.924 120.325 121.223 0.044 0.000 2.672 540 L HA 0.519 4.850 4.340 -0.015 0.000 0.236 540 L C 1.227 178.109 176.870 0.019 0.000 1.092 540 L CA 0.540 55.404 54.840 0.040 0.000 0.887 540 L CB -0.006 42.096 42.059 0.072 0.000 1.168 540 L HN 0.513 nan 8.230 nan 0.000 0.502 544 T N -0.613 113.927 114.554 -0.024 0.000 2.900 544 T HA 0.759 5.100 4.350 -0.015 0.000 0.295 544 T C -0.813 173.912 174.700 0.041 0.000 1.044 544 T CA -0.600 61.501 62.100 0.001 0.000 0.995 544 T CB 1.992 70.883 68.868 0.039 0.000 1.072 544 T HN 1.133 nan 8.240 nan 0.000 0.473 545 Q N 1.351 121.195 119.800 0.074 0.000 2.290 545 Q HA 0.562 4.893 4.340 -0.015 0.000 0.269 545 Q C -1.315 174.769 176.000 0.140 0.000 1.016 545 Q CA -0.481 55.380 55.803 0.097 0.000 0.754 545 Q CB 1.117 29.899 28.738 0.075 0.000 1.247 545 Q HN 1.015 nan 8.270 nan 0.000 0.451 546 C N 2.325 121.725 119.300 0.166 0.000 2.466 546 C HA 0.867 5.317 4.460 -0.015 0.000 0.379 546 C C -0.137 174.938 174.990 0.142 0.000 1.251 546 C CA -0.688 58.443 59.018 0.187 0.000 2.263 546 C CB 0.832 28.742 27.740 0.284 0.000 2.511 546 C HN 0.712 nan 8.230 nan 0.000 0.573 547 V N 3.463 123.441 119.914 0.107 0.000 2.888 547 V HA 0.405 4.515 4.120 -0.015 0.000 0.309 547 V C -0.751 175.346 176.094 0.004 0.000 1.114 547 V CA -0.336 61.993 62.300 0.049 0.000 0.940 547 V CB 2.021 33.861 31.823 0.027 0.000 1.021 547 V HN 0.930 nan 8.190 nan 0.000 0.426 551 N N 1.425 120.098 118.700 -0.045 0.000 2.422 551 N HA 0.075 4.806 4.740 -0.015 0.000 0.181 551 N C 1.484 176.974 175.510 -0.035 0.000 1.080 551 N CA 0.780 53.825 53.050 -0.008 0.000 0.893 551 N CB 0.623 39.120 38.487 0.016 0.000 0.973 551 N HN 0.073 nan 8.380 nan 0.000 0.456 552 V N 1.031 120.832 119.914 -0.187 0.000 2.500 552 V HA -0.087 4.023 4.120 -0.015 0.000 0.243 552 V C 2.166 178.242 176.094 -0.029 0.000 1.039 552 V CA 1.115 63.227 62.300 -0.314 0.000 1.053 552 V CB -0.299 31.215 31.823 -0.514 0.000 0.695 552 V HN 0.184 nan 8.190 nan 0.000 0.463 553 Q N 0.213 119.968 119.800 -0.075 0.000 2.050 553 Q HA -0.066 4.264 4.340 -0.015 0.000 0.202 553 Q C 0.554 176.622 176.000 0.112 0.000 0.980 553 Q CA 1.047 56.808 55.803 -0.070 0.000 0.840 553 Q CB 0.090 28.699 28.738 -0.214 0.000 0.898 553 Q HN 0.366 nan 8.270 nan 0.000 0.424 554 R N 1.427 121.970 120.500 0.073 0.000 2.468 554 R HA 0.230 4.561 4.340 -0.015 0.000 0.302 554 R C -0.579 175.781 176.300 0.100 0.000 1.041 554 R CA -0.124 56.033 56.100 0.095 0.000 0.899 554 R CB 1.370 31.708 30.300 0.064 0.000 1.167 554 R HN 0.201 nan 8.270 nan 0.000 0.483 555 T N -0.722 113.913 114.554 0.135 0.000 2.874 555 T HA 0.557 4.897 4.350 -0.015 0.000 0.281 555 T C 0.544 175.300 174.700 0.093 0.000 0.994 555 T CA -0.382 61.805 62.100 0.145 0.000 1.015 555 T CB 1.574 70.558 68.868 0.192 0.000 1.028 555 T HN 0.554 nan 8.240 nan 0.000 0.523 556 T N -1.327 113.276 114.554 0.081 0.000 2.896 556 T HA 0.551 4.892 4.350 -0.015 0.000 0.297 556 T C -2.386 172.342 174.700 0.046 0.000 1.108 556 T CA -1.905 60.227 62.100 0.054 0.000 1.004 556 T CB 1.533 70.426 68.868 0.042 0.000 1.159 556 T HN 0.265 nan 8.240 nan 0.000 0.499 557 P HA -0.152 nan 4.420 nan 0.000 0.216 557 P C 1.641 178.954 177.300 0.021 0.000 1.153 557 P CA 1.170 64.281 63.100 0.019 0.000 0.858 557 P CB 0.144 31.850 31.700 0.009 0.000 0.789 558 Q N -0.366 119.448 119.800 0.023 0.000 2.084 558 Q HA -0.156 4.175 4.340 -0.015 0.000 0.202 558 Q C 1.929 177.950 176.000 0.034 0.000 0.978 558 Q CA 2.613 58.430 55.803 0.023 0.000 0.844 558 Q CB -0.602 28.148 28.738 0.019 0.000 0.898 558 Q HN 0.292 nan 8.270 nan 0.000 0.426 559 T N -1.309 113.273 114.554 0.046 0.000 2.904 559 T HA -0.065 4.275 4.350 -0.015 0.000 0.267 559 T C 1.858 176.606 174.700 0.081 0.000 1.059 559 T CA 0.942 63.080 62.100 0.062 0.000 1.137 559 T CB -0.286 68.625 68.868 0.072 0.000 0.879 559 T HN 0.264 nan 8.240 nan 0.000 0.467 560 L N 1.224 122.491 121.223 0.073 0.000 2.056 560 L HA -0.009 4.322 4.340 -0.015 0.000 0.207 560 L C 3.204 180.093 176.870 0.032 0.000 1.078 560 L CA 1.263 56.137 54.840 0.056 0.000 0.749 560 L CB -0.707 41.361 42.059 0.016 0.000 0.901 560 L HN 0.357 nan 8.230 nan 0.000 0.433 561 S N 0.247 115.963 115.700 0.027 0.000 2.368 561 S HA -0.194 4.266 4.470 -0.015 0.000 0.225 561 S C 1.894 176.517 174.600 0.038 0.000 1.030 561 S CA 1.645 59.861 58.200 0.026 0.000 0.999 561 S CB -0.245 62.965 63.200 0.017 0.000 0.844 561 S HN 0.421 nan 8.310 nan 0.000 0.459 562 N N 1.418 120.143 118.700 0.041 0.000 2.069 562 N HA -0.093 4.638 4.740 -0.015 0.000 0.191 562 N C 1.641 177.181 175.510 0.051 0.000 1.031 562 N CA 1.387 54.464 53.050 0.044 0.000 0.852 562 N CB -0.852 37.662 38.487 0.044 0.000 1.018 562 N HN 0.409 nan 8.380 nan 0.000 0.423 563 L N 0.765 122.025 121.223 0.060 0.000 2.027 563 L HA -0.062 4.269 4.340 -0.015 0.000 0.206 563 L C 2.170 179.061 176.870 0.035 0.000 1.074 563 L CA 1.469 56.348 54.840 0.065 0.000 0.745 563 L CB -0.930 41.192 42.059 0.105 0.000 0.898 563 L HN 0.150 nan 8.230 nan 0.000 0.433 564 C N -0.571 118.744 119.300 0.025 0.000 2.413 564 C HA -0.174 4.276 4.460 -0.015 0.000 0.276 564 C C 2.795 177.813 174.990 0.045 0.000 1.248 564 C CA 1.001 60.032 59.018 0.022 0.000 1.742 564 C CB -1.120 26.645 27.740 0.042 0.000 2.017 564 C HN 0.578 nan 8.230 nan 0.000 0.481 565 L N 0.321 121.582 121.223 0.063 0.000 2.056 565 L HA -0.166 4.165 4.340 -0.015 0.000 0.207 565 L C 2.649 179.543 176.870 0.040 0.000 1.078 565 L CA 1.535 56.416 54.840 0.069 0.000 0.749 565 L CB -0.551 41.549 42.059 0.069 0.000 0.901 565 L HN 0.401 nan 8.230 nan 0.000 0.433 566 K N 0.223 120.645 120.400 0.037 0.000 2.026 566 K HA -0.160 4.151 4.320 -0.015 0.000 0.208 566 K C 2.042 178.653 176.600 0.018 0.000 1.048 566 K CA 1.382 57.689 56.287 0.034 0.000 0.929 566 K CB -0.218 32.310 32.500 0.046 0.000 0.713 566 K HN 0.228 nan 8.250 nan 0.000 0.439 567 I N 1.649 122.221 120.570 0.003 0.000 2.226 567 I HA -0.306 3.855 4.170 -0.015 0.000 0.245 567 I C 2.468 178.559 176.117 -0.043 0.000 1.100 567 I CA 0.929 62.214 61.300 -0.026 0.000 1.374 567 I CB -0.390 37.576 38.000 -0.057 0.000 1.057 567 I HN 0.306 nan 8.210 nan 0.000 0.413 568 N N 1.061 119.734 118.700 -0.044 0.000 2.104 568 N HA -0.157 4.573 4.740 -0.015 0.000 0.190 568 N C 1.931 177.441 175.510 -0.000 0.000 1.024 568 N CA 1.517 54.516 53.050 -0.085 0.000 0.853 568 N CB 0.086 38.474 38.487 -0.165 0.000 1.008 568 N HN 0.129 nan 8.380 nan 0.000 0.424 569 V N 1.663 121.595 119.914 0.030 0.000 2.295 569 V HA -0.202 3.909 4.120 -0.015 0.000 0.246 569 V C 2.408 178.506 176.094 0.008 0.000 1.049 569 V CA 1.612 63.951 62.300 0.064 0.000 1.024 569 V CB -0.407 31.445 31.823 0.049 0.000 0.648 569 V HN 0.322 nan 8.190 nan 0.000 0.447 570 K N -0.265 120.128 120.400 -0.011 0.000 2.057 570 K HA -0.053 4.258 4.320 -0.015 0.000 0.207 570 K C 1.895 178.457 176.600 -0.063 0.000 1.049 570 K CA 1.296 57.566 56.287 -0.028 0.000 0.931 570 K CB -0.171 32.319 32.500 -0.017 0.000 0.714 570 K HN 0.370 nan 8.250 nan 0.000 0.440 571 L N -0.602 120.573 121.223 -0.080 0.000 2.567 571 L HA 0.096 4.426 4.340 -0.015 0.000 0.225 571 L C 2.174 178.943 176.870 -0.168 0.000 1.119 571 L CA 0.179 54.956 54.840 -0.104 0.000 0.871 571 L CB -0.034 41.971 42.059 -0.091 0.000 1.036 571 L HN 0.274 nan 8.230 nan 0.000 0.459 572 G N 0.124 108.779 108.800 -0.242 0.000 2.396 572 G HA2 -0.109 3.842 3.960 -0.015 0.000 0.214 572 G HA3 -0.109 3.842 3.960 -0.015 0.000 0.214 572 G C 1.291 175.774 174.900 -0.694 0.000 1.166 572 G CA 0.667 45.464 45.100 -0.505 0.000 0.793 572 G HN 0.428 nan 8.290 nan 0.000 0.533 573 G N 0.090 108.557 108.800 -0.554 0.000 3.702 573 G HA2 0.459 4.410 3.960 -0.015 0.000 0.288 573 G HA3 0.459 4.410 3.960 -0.015 0.000 0.288 573 G C -0.122 174.663 174.900 -0.193 0.000 1.193 573 G CA -0.121 44.751 45.100 -0.380 0.000 0.952 573 G HN 0.254 nan 8.290 nan 0.000 0.544 574 V N 0.000 119.811 119.914 -0.171 0.000 2.409 574 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 574 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 574 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 574 V HN 0.000 nan 8.190 nan 0.000 0.556