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 3a1b_1_A DATA FIRST_RESID 456 DATA SEQUENCE ARTKQTARKX XXXXXXRKQL RERLVYEVRQ KCRNIEDICI SCGSLNVTLE DATA SEQUENCE HPLFVGGMCQ NCKNCFLECA YQYDDDGYQS YCTICCGGRE VLMCGNNNCC DATA SEQUENCE RCFCVECVDL LVGPGAAQAA IKEDPWNCYM CGHKGTYGLL RRREDWPSRL DATA SEQUENCE QMFFA 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 456 A HA 0.000 nan 4.320 nan 0.000 0.244 456 A C 0.000 177.515 177.584 -0.116 0.000 1.274 456 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 456 A CB 0.000 18.691 19.000 -0.514 0.000 0.831 457 R N 0.897 121.355 120.500 -0.070 0.000 2.543 457 R HA 0.537 4.879 4.340 0.003 0.000 0.277 457 R C 0.239 176.460 176.300 -0.132 0.000 1.074 457 R CA 0.950 56.987 56.100 -0.104 0.000 1.076 457 R CB 0.634 30.861 30.300 -0.122 0.000 0.993 457 R HN 0.963 nan 8.270 nan 0.000 0.459 458 T N 0.375 114.856 114.554 -0.121 0.000 2.932 458 T HA 0.596 4.948 4.350 0.003 0.000 0.289 458 T C -0.774 173.868 174.700 -0.096 0.000 1.039 458 T CA -0.994 61.041 62.100 -0.110 0.000 1.024 458 T CB 1.902 70.711 68.868 -0.099 0.000 1.090 458 T HN 0.657 nan 8.240 nan 0.000 0.496 459 K N 0.529 120.880 120.400 -0.081 0.000 2.532 459 K HA 0.488 4.810 4.320 0.003 0.000 0.265 459 K C -1.036 175.535 176.600 -0.048 0.000 0.948 459 K CA -1.141 55.105 56.287 -0.068 0.000 0.842 459 K CB 1.554 34.005 32.500 -0.082 0.000 1.392 459 K HN 0.369 nan 8.250 nan 0.000 0.436 460 Q N 1.788 121.566 119.800 -0.037 0.000 2.327 460 Q HA 0.134 4.476 4.340 0.003 0.000 0.254 460 Q C -0.101 175.882 176.000 -0.027 0.000 0.952 460 Q CA -0.034 55.757 55.803 -0.020 0.000 0.884 460 Q CB 1.391 30.122 28.738 -0.012 0.000 1.224 460 Q HN 0.822 nan 8.270 nan 0.000 0.422 461 T N -1.830 112.721 114.554 -0.006 0.000 2.899 461 T HA 0.517 4.869 4.350 0.003 0.000 0.295 461 T C 0.244 174.946 174.700 0.002 0.000 1.033 461 T CA -0.725 61.358 62.100 -0.028 0.000 1.084 461 T CB 0.845 69.763 68.868 0.084 0.000 0.979 461 T HN 0.559 nan 8.240 nan 0.000 0.532 462 A N 3.424 126.211 122.820 -0.055 0.000 2.492 462 A HA 0.363 4.685 4.320 0.003 0.000 0.254 462 A C 0.864 178.531 177.584 0.139 0.000 1.091 462 A CA -0.669 51.379 52.037 0.018 0.000 0.768 462 A CB -0.077 18.910 19.000 -0.022 0.000 1.028 462 A HN 0.758 nan 8.150 nan 0.000 0.498 463 R N 1.576 122.137 120.500 0.100 0.000 2.638 463 R HA 0.036 4.378 4.340 0.003 0.000 0.268 463 R C 0.234 176.610 176.300 0.127 0.000 1.006 463 R CA 0.540 56.701 56.100 0.102 0.000 1.088 463 R CB 0.125 30.460 30.300 0.059 0.000 0.950 463 R HN 0.822 nan 8.270 nan 0.000 0.419 473 K N 1.048 121.451 120.400 0.005 0.000 2.009 473 K HA -0.232 4.090 4.320 0.003 0.000 0.210 473 K C 1.760 178.361 176.600 0.002 0.000 1.049 473 K CA 2.190 58.479 56.287 0.004 0.000 0.929 473 K CB -0.141 32.360 32.500 0.002 0.000 0.714 473 K HN 0.280 nan 8.250 nan 0.000 0.440 474 Q N 0.446 120.245 119.800 -0.002 0.000 2.118 474 Q HA -0.245 4.097 4.340 0.003 0.000 0.211 474 Q C 2.142 178.142 176.000 0.000 0.000 0.998 474 Q CA 2.135 57.935 55.803 -0.005 0.000 0.872 474 Q CB -0.221 28.513 28.738 -0.007 0.000 0.925 474 Q HN 0.396 nan 8.270 nan 0.000 0.414 475 L N 0.350 121.576 121.223 0.006 0.000 2.027 475 L HA -0.118 4.224 4.340 0.003 0.000 0.206 475 L C 2.288 179.169 176.870 0.018 0.000 1.074 475 L CA 1.716 56.563 54.840 0.012 0.000 0.745 475 L CB -0.356 41.710 42.059 0.012 0.000 0.898 475 L HN 0.094 nan 8.230 nan 0.000 0.433 476 R N -0.567 119.943 120.500 0.016 0.000 2.073 476 R HA -0.192 4.150 4.340 0.003 0.000 0.234 476 R C 2.271 178.584 176.300 0.023 0.000 1.134 476 R CA 1.553 57.663 56.100 0.017 0.000 0.952 476 R CB -0.303 30.005 30.300 0.013 0.000 0.850 476 R HN 0.385 nan 8.270 nan 0.000 0.433 477 E N 0.441 120.652 120.200 0.019 0.000 2.058 477 E HA -0.230 4.123 4.350 0.003 0.000 0.194 477 E C 1.928 178.558 176.600 0.050 0.000 0.997 477 E CA 1.436 57.851 56.400 0.024 0.000 0.801 477 E CB -0.019 29.684 29.700 0.004 0.000 0.746 477 E HN -0.006 nan 8.360 nan 0.000 0.450 478 R N 0.170 120.693 120.500 0.039 0.000 2.081 478 R HA -0.030 4.312 4.340 0.003 0.000 0.235 478 R C 2.170 178.540 176.300 0.116 0.000 1.131 478 R CA 1.450 57.590 56.100 0.066 0.000 0.960 478 R CB -0.657 29.663 30.300 0.033 0.000 0.856 478 R HN 0.293 nan 8.270 nan 0.000 0.436 479 L N -0.572 120.694 121.223 0.071 0.000 2.093 479 L HA -0.089 4.253 4.340 0.003 0.000 0.208 479 L C 2.290 179.192 176.870 0.053 0.000 1.085 479 L CA 0.775 55.649 54.840 0.057 0.000 0.755 479 L CB -0.379 41.700 42.059 0.033 0.000 0.904 479 L HN 0.044 nan 8.230 nan 0.000 0.435 480 V N -0.808 119.140 119.914 0.056 0.000 2.307 480 V HA -0.333 3.789 4.120 0.003 0.000 0.245 480 V C 2.261 178.393 176.094 0.064 0.000 1.045 480 V CA 1.790 64.113 62.300 0.040 0.000 1.024 480 V CB -0.566 31.273 31.823 0.027 0.000 0.651 480 V HN 0.416 nan 8.190 nan 0.000 0.449 481 Y N 1.389 121.680 120.300 -0.015 0.000 2.151 481 Y HA -0.305 4.245 4.550 0.001 0.000 0.284 481 Y C 2.449 178.343 175.900 -0.011 0.000 1.166 481 Y CA 2.332 60.425 58.100 -0.013 0.000 1.163 481 Y CB -0.143 38.310 38.460 -0.010 0.000 0.974 481 Y HN 0.407 nan 8.280 nan 0.000 0.511 482 E N -0.967 119.231 120.200 -0.002 0.000 2.107 482 E HA -0.150 4.202 4.350 0.003 0.000 0.191 482 E C 2.265 178.798 176.600 -0.112 0.000 0.982 482 E CA 1.299 57.649 56.400 -0.083 0.000 0.809 482 E CB -0.199 29.515 29.700 0.022 0.000 0.756 482 E HN 0.333 nan 8.360 nan 0.000 0.459 483 V N 1.423 121.297 119.914 -0.068 0.000 2.255 483 V HA -0.306 3.816 4.120 0.003 0.000 0.247 483 V C 2.260 178.295 176.094 -0.098 0.000 1.051 483 V CA 1.961 64.222 62.300 -0.064 0.000 1.018 483 V CB -0.498 31.302 31.823 -0.039 0.000 0.641 483 V HN 0.203 nan 8.190 nan 0.000 0.445 484 R N -0.349 120.076 120.500 -0.124 0.000 2.096 484 R HA -0.147 4.195 4.340 0.003 0.000 0.235 484 R C 2.188 178.371 176.300 -0.195 0.000 1.127 484 R CA 1.144 57.159 56.100 -0.141 0.000 0.968 484 R CB -0.267 29.955 30.300 -0.130 0.000 0.861 484 R HN 0.472 nan 8.270 nan 0.000 0.440 485 Q N 0.539 120.152 119.800 -0.312 0.000 2.444 485 Q HA 0.022 4.364 4.340 0.003 0.000 0.206 485 Q C 0.032 175.930 176.000 -0.169 0.000 0.948 485 Q CA 0.432 56.051 55.803 -0.306 0.000 0.946 485 Q CB 0.352 28.778 28.738 -0.519 0.000 1.027 485 Q HN 0.254 nan 8.270 nan 0.000 0.513 486 K N -1.598 118.725 120.400 -0.128 0.000 3.192 486 K HA -0.182 4.141 4.320 0.003 0.000 0.278 486 K C 0.219 176.781 176.600 -0.063 0.000 1.164 486 K CA 0.532 56.772 56.287 -0.079 0.000 0.816 486 K CB -2.258 30.204 32.500 -0.064 0.000 1.256 486 K HN 0.248 nan 8.250 nan 0.000 0.497 487 C N 0.042 119.301 119.300 -0.069 0.000 3.038 487 C HA 0.220 4.683 4.460 0.003 0.000 0.279 487 C C 0.833 175.807 174.990 -0.026 0.000 1.276 487 C CA -0.252 58.741 59.018 -0.042 0.000 1.697 487 C CB -0.540 27.176 27.740 -0.041 0.000 2.032 487 C HN 0.363 nan 8.230 nan 0.000 0.636 488 R N 0.967 121.449 120.500 -0.030 0.000 2.604 488 R HA 0.283 4.625 4.340 0.003 0.000 0.270 488 R C -1.670 174.619 176.300 -0.018 0.000 1.052 488 R CA -0.436 55.655 56.100 -0.016 0.000 0.902 488 R CB 0.804 31.099 30.300 -0.007 0.000 1.233 488 R HN 0.132 nan 8.270 nan 0.000 0.455 489 N N 3.445 122.140 118.700 -0.009 0.000 2.499 489 N HA 0.147 4.889 4.740 0.003 0.000 0.281 489 N C 0.885 176.393 175.510 -0.002 0.000 1.098 489 N CA -0.114 52.932 53.050 -0.007 0.000 0.979 489 N CB 1.265 39.752 38.487 -0.001 0.000 1.121 489 N HN 0.625 nan 8.380 nan 0.000 0.466 490 I N 1.497 122.065 120.570 -0.004 0.000 2.454 490 I HA -0.238 3.934 4.170 0.003 0.000 0.254 490 I C 1.007 177.132 176.117 0.013 0.000 1.156 490 I CA 1.309 62.608 61.300 -0.001 0.000 1.433 490 I CB 0.305 38.299 38.000 -0.010 0.000 1.082 490 I HN 0.462 nan 8.210 nan 0.000 0.432 491 E N 0.607 120.817 120.200 0.018 0.000 2.265 491 E HA -0.199 4.153 4.350 0.003 0.000 0.196 491 E C 1.095 177.711 176.600 0.028 0.000 0.996 491 E CA 0.964 57.381 56.400 0.029 0.000 0.832 491 E CB -0.116 29.600 29.700 0.027 0.000 0.756 491 E HN 0.474 nan 8.360 nan 0.000 0.491 492 D N -0.033 120.379 120.400 0.020 0.000 2.340 492 D HA 0.126 4.768 4.640 0.003 0.000 0.217 492 D C 0.513 176.825 176.300 0.021 0.000 1.081 492 D CA 0.103 54.114 54.000 0.019 0.000 0.842 492 D CB 0.190 40.998 40.800 0.013 0.000 0.934 492 D HN 0.317 nan 8.370 nan 0.000 0.511 493 I N -2.709 117.875 120.570 0.023 0.000 2.785 493 I HA 0.401 4.573 4.170 0.003 0.000 0.302 493 I C -0.343 175.794 176.117 0.034 0.000 1.069 493 I CA -1.214 60.100 61.300 0.024 0.000 1.045 493 I CB 2.332 40.342 38.000 0.018 0.000 1.236 493 I HN -0.296 nan 8.210 nan 0.000 0.429 494 C N 6.428 125.752 119.300 0.039 0.000 2.619 494 C HA 0.347 4.809 4.460 0.003 0.000 0.389 494 C C 1.831 176.849 174.990 0.046 0.000 1.314 494 C CA -0.502 58.548 59.018 0.054 0.000 1.678 494 C CB -1.601 26.173 27.740 0.055 0.000 2.398 494 C HN 0.825 nan 8.230 nan 0.000 0.582 495 I N 3.500 124.097 120.570 0.044 0.000 3.001 495 I HA 0.009 4.181 4.170 0.003 0.000 0.268 495 I C 1.862 177.988 176.117 0.015 0.000 1.267 495 I CA 1.150 62.449 61.300 -0.001 0.000 1.472 495 I CB -0.344 37.613 38.000 -0.071 0.000 1.089 495 I HN 0.570 nan 8.210 nan 0.000 0.468 496 S N 1.055 116.797 115.700 0.071 0.000 2.356 496 S HA -0.057 4.415 4.470 0.003 0.000 0.219 496 S C 1.817 176.454 174.600 0.062 0.000 1.036 496 S CA 1.206 59.461 58.200 0.093 0.000 0.965 496 S CB -0.110 63.180 63.200 0.149 0.000 0.864 496 S HN 0.839 nan 8.310 nan 0.000 0.471 497 C N -0.521 118.811 119.300 0.054 0.000 3.559 497 C HA 0.720 5.182 4.460 0.003 0.000 0.314 497 C C 1.716 176.723 174.990 0.029 0.000 1.419 497 C CA 0.088 59.128 59.018 0.038 0.000 1.775 497 C CB -0.013 27.749 27.740 0.037 0.000 2.430 497 C HN 0.645 nan 8.230 nan 0.000 0.686 498 G N 1.523 110.340 108.800 0.029 0.000 2.175 498 G HA2 -0.215 3.747 3.960 0.003 0.000 0.244 498 G HA3 -0.215 3.747 3.960 0.003 0.000 0.244 498 G C 0.211 175.125 174.900 0.024 0.000 0.982 498 G CA 0.559 45.673 45.100 0.024 0.000 0.641 498 G HN 1.183 nan 8.290 nan 0.000 0.527 499 S N -0.383 115.333 115.700 0.026 0.000 2.563 499 S HA 0.404 4.876 4.470 0.003 0.000 0.284 499 S C 1.681 176.295 174.600 0.024 0.000 1.331 499 S CA 0.169 58.383 58.200 0.024 0.000 1.047 499 S CB 0.454 63.669 63.200 0.025 0.000 0.859 499 S HN 0.495 nan 8.310 nan 0.000 0.514 500 L N 3.088 124.323 121.223 0.020 0.000 2.592 500 L HA 0.198 4.540 4.340 0.003 0.000 0.227 500 L C 1.046 177.927 176.870 0.018 0.000 1.127 500 L CA -0.008 54.843 54.840 0.019 0.000 0.884 500 L CB -0.394 41.675 42.059 0.016 0.000 1.065 500 L HN 0.572 nan 8.230 nan 0.000 0.457 501 N N 0.894 119.605 118.700 0.018 0.000 3.178 501 N HA 0.064 4.806 4.740 0.003 0.000 0.300 501 N C -0.619 174.902 175.510 0.020 0.000 1.242 501 N CA -0.010 53.050 53.050 0.016 0.000 1.192 501 N CB 0.060 38.555 38.487 0.013 0.000 1.463 501 N HN -0.145 nan 8.380 nan 0.000 0.539 502 V N 1.603 121.530 119.914 0.022 0.000 2.470 502 V HA 0.119 4.241 4.120 0.003 0.000 0.276 502 V C 1.325 177.433 176.094 0.023 0.000 1.040 502 V CA 0.307 62.624 62.300 0.028 0.000 1.008 502 V CB 0.921 32.763 31.823 0.032 0.000 0.990 502 V HN 0.681 nan 8.190 nan 0.000 0.477 503 T N 2.316 116.883 114.554 0.023 0.000 3.043 503 T HA 0.390 4.742 4.350 0.003 0.000 0.272 503 T C -0.132 174.579 174.700 0.017 0.000 0.990 503 T CA -0.166 61.942 62.100 0.014 0.000 0.897 503 T CB 0.220 69.089 68.868 0.003 0.000 1.111 503 T HN 0.429 nan 8.240 nan 0.000 0.529 504 L N -1.995 119.249 121.223 0.034 0.000 2.720 504 L HA 0.719 5.061 4.340 0.003 0.000 0.261 504 L C -1.641 175.270 176.870 0.069 0.000 1.046 504 L CA -1.004 53.865 54.840 0.048 0.000 0.886 504 L CB 1.090 43.177 42.059 0.047 0.000 1.493 504 L HN -0.056 nan 8.230 nan 0.000 0.407 505 E N 0.978 121.225 120.200 0.079 0.000 2.227 505 E HA 0.250 4.602 4.350 0.003 0.000 0.282 505 E C -0.598 176.051 176.600 0.083 0.000 1.015 505 E CA -0.578 55.873 56.400 0.086 0.000 0.823 505 E CB 0.988 30.733 29.700 0.076 0.000 1.081 505 E HN 0.480 nan 8.360 nan 0.000 0.396 506 H N 5.386 124.449 119.070 -0.012 0.000 3.034 506 H HA -0.011 4.547 4.556 0.002 0.000 0.324 506 H C -1.635 173.602 175.328 -0.152 0.000 1.015 506 H CA -1.172 54.804 56.048 -0.119 0.000 1.429 506 H CB 1.078 30.805 29.762 -0.058 0.000 1.429 506 H HN 0.398 nan 8.280 nan 0.000 0.585 507 P HA -0.041 nan 4.420 nan 0.000 0.231 507 P C 1.254 178.537 177.300 -0.029 0.000 1.168 507 P CA 0.634 63.598 63.100 -0.228 0.000 0.779 507 P CB 0.629 32.044 31.700 -0.475 0.000 0.844 508 L N -2.767 118.476 121.223 0.035 0.000 2.388 508 L HA 0.248 4.590 4.340 0.003 0.000 0.209 508 L C 0.673 177.247 176.870 -0.493 0.000 1.061 508 L CA 0.492 55.186 54.840 -0.244 0.000 0.834 508 L CB -0.030 41.750 42.059 -0.465 0.000 1.029 508 L HN -0.188 nan 8.230 nan 0.000 0.473 509 F N -1.096 118.948 119.950 0.156 0.000 2.563 509 F HA 0.393 4.921 4.527 0.003 0.000 0.316 509 F C 0.086 175.891 175.800 0.009 0.000 1.076 509 F CA -1.188 56.814 58.000 0.003 0.000 0.921 509 F CB 1.325 40.234 39.000 -0.152 0.000 1.209 509 F HN -0.462 nan 8.300 nan 0.000 0.462 510 V N 2.413 122.451 119.914 0.207 0.000 2.540 510 V HA 0.492 4.614 4.120 0.003 0.000 0.297 510 V C 0.540 176.686 176.094 0.088 0.000 1.024 510 V CA 0.779 63.151 62.300 0.120 0.000 1.105 510 V CB -0.155 31.718 31.823 0.084 0.000 0.938 510 V HN 1.042 nan 8.190 nan 0.000 0.482 511 G N 3.306 112.155 108.800 0.081 0.000 2.353 511 G HA2 0.474 4.436 3.960 0.003 0.000 0.308 511 G HA3 0.474 4.436 3.960 0.003 0.000 0.308 511 G C -0.391 174.564 174.900 0.092 0.000 1.418 511 G CA -0.400 44.735 45.100 0.059 0.000 0.966 511 G HN 0.995 nan 8.290 nan 0.000 0.638 512 G N -1.232 107.612 108.800 0.074 0.000 2.557 512 G HA2 0.733 4.695 3.960 0.003 0.000 0.292 512 G HA3 0.733 4.695 3.960 0.003 0.000 0.292 512 G C -0.230 174.736 174.900 0.110 0.000 1.237 512 G CA -0.155 44.994 45.100 0.083 0.000 0.978 512 G HN 1.138 nan 8.290 nan 0.000 0.498 513 M N -0.201 119.455 119.600 0.094 0.000 2.365 513 M HA 0.377 4.859 4.480 0.003 0.000 0.287 513 M C -0.273 176.068 176.300 0.067 0.000 1.154 513 M CA -0.824 54.535 55.300 0.097 0.000 0.941 513 M CB 1.667 34.321 32.600 0.091 0.000 1.704 513 M HN 0.842 nan 8.290 nan 0.000 0.479 514 C N 2.213 121.549 119.300 0.060 0.000 2.422 514 C HA 0.482 4.944 4.460 0.003 0.000 0.364 514 C C 1.434 176.444 174.990 0.034 0.000 1.251 514 C CA -0.414 58.628 59.018 0.040 0.000 2.441 514 C CB 1.209 28.970 27.740 0.035 0.000 2.393 514 C HN 1.051 nan 8.230 nan 0.000 0.606 515 Q N 1.630 121.438 119.800 0.013 0.000 2.061 515 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 515 Q C 1.961 177.964 176.000 0.006 0.000 0.984 515 Q CA 2.485 58.284 55.803 -0.006 0.000 0.846 515 Q CB -0.425 28.303 28.738 -0.018 0.000 0.902 515 Q HN 0.855 nan 8.270 nan 0.000 0.421 516 N N -0.870 117.841 118.700 0.017 0.000 2.104 516 N HA -0.145 4.597 4.740 0.003 0.000 0.190 516 N C 1.734 177.273 175.510 0.049 0.000 1.024 516 N CA 1.488 54.553 53.050 0.024 0.000 0.853 516 N CB -0.711 37.789 38.487 0.021 0.000 1.008 516 N HN 0.322 nan 8.380 nan 0.000 0.424 517 C N 0.940 120.279 119.300 0.065 0.000 2.457 517 C HA -0.011 4.451 4.460 0.003 0.000 0.278 517 C C 2.655 177.738 174.990 0.154 0.000 1.309 517 C CA 0.161 59.243 59.018 0.106 0.000 1.735 517 C CB -0.686 27.119 27.740 0.109 0.000 1.992 517 C HN 0.513 nan 8.230 nan 0.000 0.493 518 K N 1.453 121.926 120.400 0.123 0.000 2.032 518 K HA -0.205 4.117 4.320 0.003 0.000 0.209 518 K C 1.603 178.277 176.600 0.124 0.000 1.048 518 K CA 2.130 58.515 56.287 0.162 0.000 0.927 518 K CB -0.425 32.058 32.500 -0.028 0.000 0.712 518 K HN 0.610 nan 8.250 nan 0.000 0.441 519 N N -0.106 118.623 118.700 0.047 0.000 2.104 519 N HA -0.196 4.546 4.740 0.003 0.000 0.190 519 N C 1.950 177.518 175.510 0.097 0.000 1.024 519 N CA 1.545 54.619 53.050 0.039 0.000 0.853 519 N CB -0.247 38.249 38.487 0.015 0.000 1.008 519 N HN 0.275 nan 8.380 nan 0.000 0.424 520 C N 0.109 119.479 119.300 0.117 0.000 2.429 520 C HA -0.107 4.355 4.460 0.003 0.000 0.277 520 C C 2.366 177.468 174.990 0.185 0.000 1.262 520 C CA 0.245 59.333 59.018 0.117 0.000 1.733 520 C CB -1.351 26.441 27.740 0.087 0.000 2.010 520 C HN 0.419 nan 8.230 nan 0.000 0.483 521 F N 1.381 121.393 119.950 0.103 0.000 2.095 521 F HA -0.153 4.377 4.527 0.004 0.000 0.298 521 F C 2.161 178.085 175.800 0.207 0.000 1.104 521 F CA 1.582 59.669 58.000 0.144 0.000 1.232 521 F CB -0.403 38.691 39.000 0.156 0.000 0.987 521 F HN 0.126 nan 8.300 nan 0.000 0.475 522 L N -0.232 121.192 121.223 0.334 0.000 2.079 522 L HA -0.235 4.107 4.340 0.003 0.000 0.210 522 L C 2.307 179.400 176.870 0.371 0.000 1.081 522 L CA 1.765 56.756 54.840 0.251 0.000 0.752 522 L CB -0.715 41.382 42.059 0.062 0.000 0.896 522 L HN 0.216 nan 8.230 nan 0.000 0.433 523 E N -0.888 119.457 120.200 0.242 0.000 2.028 523 E HA -0.172 4.180 4.350 0.003 0.000 0.190 523 E C 2.301 179.035 176.600 0.223 0.000 0.984 523 E CA 1.407 57.949 56.400 0.236 0.000 0.800 523 E CB -0.208 29.575 29.700 0.138 0.000 0.758 523 E HN 0.477 nan 8.360 nan 0.000 0.448 524 C N 1.128 120.495 119.300 0.112 0.000 2.419 524 C HA -0.060 4.402 4.460 0.003 0.000 0.281 524 C C 2.851 177.789 174.990 -0.087 0.000 1.336 524 C CA 0.655 59.700 59.018 0.044 0.000 1.770 524 C CB -1.034 26.709 27.740 0.006 0.000 1.929 524 C HN 0.492 nan 8.230 nan 0.000 0.509 525 A N -0.865 121.866 122.820 -0.148 0.000 2.024 525 A HA -0.178 4.144 4.320 0.003 0.000 0.220 525 A C 1.495 178.833 177.584 -0.410 0.000 1.164 525 A CA 1.511 53.330 52.037 -0.362 0.000 0.643 525 A CB -0.664 18.149 19.000 -0.312 0.000 0.806 525 A HN 0.740 nan 8.150 nan 0.000 0.451 526 Y N -0.503 119.867 120.300 0.118 0.000 2.485 526 Y HA 0.225 4.777 4.550 0.003 0.000 0.260 526 Y C 0.560 176.600 175.900 0.232 0.000 1.173 526 Y CA -0.159 58.066 58.100 0.208 0.000 1.252 526 Y CB 0.286 38.838 38.460 0.154 0.000 1.123 526 Y HN 0.314 nan 8.280 nan 0.000 0.524 527 Q N 0.752 120.649 119.800 0.163 0.000 2.398 527 Q HA 0.309 4.651 4.340 0.003 0.000 0.251 527 Q C -1.525 174.405 176.000 -0.116 0.000 0.999 527 Q CA -0.428 55.440 55.803 0.108 0.000 0.874 527 Q CB 0.957 29.771 28.738 0.127 0.000 1.215 527 Q HN 0.279 nan 8.270 nan 0.000 0.470 528 Y N 0.517 120.817 120.300 0.000 0.000 2.468 528 Y HA 0.272 4.825 4.550 0.004 0.000 0.342 528 Y C 0.212 176.096 175.900 -0.026 0.000 1.021 528 Y CA -0.895 57.190 58.100 -0.025 0.000 1.079 528 Y CB 1.556 40.005 38.460 -0.018 0.000 1.226 528 Y HN 0.508 nan 8.280 nan 0.000 0.460 529 D N 0.528 120.986 120.400 0.096 0.000 2.423 529 D HA 0.049 4.691 4.640 0.003 0.000 0.255 529 D C 0.551 176.910 176.300 0.099 0.000 1.174 529 D CA -0.102 53.931 54.000 0.056 0.000 1.008 529 D CB 0.767 41.566 40.800 -0.000 0.000 1.101 529 D HN 0.672 nan 8.370 nan 0.000 0.516 530 D N -0.821 119.616 120.400 0.062 0.000 2.371 530 D HA -0.160 4.482 4.640 0.003 0.000 0.221 530 D C 0.688 177.032 176.300 0.073 0.000 0.986 530 D CA 0.377 54.412 54.000 0.060 0.000 0.899 530 D CB -0.271 40.551 40.800 0.037 0.000 0.902 530 D HN 0.314 nan 8.370 nan 0.000 0.530 531 D N -0.589 119.869 120.400 0.096 0.000 2.363 531 D HA 0.087 4.729 4.640 0.003 0.000 0.226 531 D C 1.788 178.227 176.300 0.233 0.000 1.020 531 D CA 0.677 54.758 54.000 0.134 0.000 0.892 531 D CB -0.451 40.411 40.800 0.103 0.000 0.900 531 D HN 0.318 nan 8.370 nan 0.000 0.531 532 G N -0.948 107.969 108.800 0.195 0.000 2.179 532 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 532 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 532 G C -0.074 174.962 174.900 0.226 0.000 0.977 532 G CA 0.347 45.541 45.100 0.157 0.000 0.641 532 G HN 0.452 nan 8.290 nan 0.000 0.533 533 Y N 0.781 121.183 120.300 0.170 0.000 2.403 533 Y HA 0.537 5.089 4.550 0.003 0.000 0.323 533 Y C 1.262 177.132 175.900 -0.051 0.000 1.226 533 Y CA -0.727 57.441 58.100 0.114 0.000 1.235 533 Y CB 0.740 39.216 38.460 0.027 0.000 1.248 533 Y HN 0.169 nan 8.280 nan 0.000 0.489 534 Q N 0.479 120.151 119.800 -0.213 0.000 2.349 534 Q HA -0.019 4.323 4.340 0.003 0.000 0.287 534 Q C 0.813 176.610 176.000 -0.338 0.000 1.044 534 Q CA 0.206 55.649 55.803 -0.601 0.000 0.918 534 Q CB 0.753 29.172 28.738 -0.532 0.000 1.242 534 Q HN 0.816 nan 8.270 nan 0.000 0.405 535 S N 1.620 117.059 115.700 -0.434 0.000 2.406 535 S HA -0.052 4.420 4.470 0.003 0.000 0.228 535 S C -0.297 173.829 174.600 -0.790 0.000 1.020 535 S CA 1.106 58.944 58.200 -0.603 0.000 0.965 535 S CB 0.137 62.896 63.200 -0.734 0.000 0.798 535 S HN 0.411 nan 8.310 nan 0.000 0.488 536 Y N -1.048 119.178 120.300 -0.122 0.000 2.634 536 Y HA 0.436 4.989 4.550 0.005 0.000 0.340 536 Y C 0.280 176.110 175.900 -0.117 0.000 1.058 536 Y CA -2.180 55.866 58.100 -0.089 0.000 1.081 536 Y CB 0.127 38.547 38.460 -0.067 0.000 1.295 536 Y HN -0.074 nan 8.280 nan 0.000 0.487 537 C N 1.442 120.808 119.300 0.111 0.000 2.538 537 C HA -0.003 4.459 4.460 0.003 0.000 0.408 537 C C 1.816 176.758 174.990 -0.080 0.000 1.421 537 C CA 0.843 59.851 59.018 -0.017 0.000 1.642 537 C CB -0.644 27.124 27.740 0.047 0.000 2.553 537 C HN 0.986 nan 8.230 nan 0.000 0.604 538 T N 5.149 119.520 114.554 -0.306 0.000 2.833 538 T HA -0.124 4.228 4.350 0.003 0.000 0.269 538 T C 1.610 176.398 174.700 0.145 0.000 1.054 538 T CA 2.082 64.050 62.100 -0.220 0.000 1.135 538 T CB -0.092 68.402 68.868 -0.623 0.000 0.869 538 T HN 0.757 nan 8.240 nan 0.000 0.466 539 I N 0.614 121.233 120.570 0.082 0.000 2.339 539 I HA -0.038 4.134 4.170 0.003 0.000 0.245 539 I C 2.427 178.673 176.117 0.215 0.000 1.096 539 I CA 0.812 62.235 61.300 0.206 0.000 1.408 539 I CB -0.044 38.011 38.000 0.092 0.000 1.092 539 I HN 0.392 nan 8.210 nan 0.000 0.423 540 C N -1.733 117.652 119.300 0.140 0.000 3.183 540 C HA 0.349 4.811 4.460 0.003 0.000 0.285 540 C C 1.557 176.607 174.990 0.101 0.000 1.313 540 C CA -1.153 57.934 59.018 0.116 0.000 1.711 540 C CB -1.367 26.415 27.740 0.070 0.000 2.135 540 C HN 0.666 nan 8.230 nan 0.000 0.651 541 C N 1.122 120.491 119.300 0.114 0.000 4.297 541 C HA 0.032 4.494 4.460 0.003 0.000 0.290 541 C C 1.523 176.469 174.990 -0.073 0.000 1.444 541 C CA 0.848 59.898 59.018 0.054 0.000 1.982 541 C CB -2.776 25.002 27.740 0.064 0.000 1.276 541 C HN 1.089 nan 8.230 nan 0.000 0.797 542 G N -1.195 107.600 108.800 -0.009 0.000 3.418 542 G HA2 0.823 4.785 3.960 0.003 0.000 0.179 542 G HA3 0.823 4.785 3.960 0.003 0.000 0.179 542 G C 0.120 175.100 174.900 0.133 0.000 1.212 542 G CA 0.804 45.871 45.100 -0.053 0.000 0.935 542 G HN 2.211 nan 8.290 nan 0.000 0.716 543 G N -1.208 107.644 108.800 0.086 0.000 2.690 543 G HA2 -0.054 3.908 3.960 0.003 0.000 0.686 543 G HA3 -0.054 3.908 3.960 0.003 0.000 0.686 543 G C 0.264 175.225 174.900 0.102 0.000 1.277 543 G CA 0.386 45.541 45.100 0.092 0.000 0.799 543 G HN 0.622 nan 8.290 nan 0.000 0.613 544 R N 0.124 120.663 120.500 0.065 0.000 2.087 544 R HA 0.177 4.519 4.340 0.003 0.000 0.213 544 R C 1.035 177.357 176.300 0.037 0.000 1.137 544 R CA 1.021 57.153 56.100 0.053 0.000 1.022 544 R CB 0.367 30.686 30.300 0.031 0.000 0.920 544 R HN 0.682 nan 8.270 nan 0.000 0.451 545 E N 1.323 121.537 120.200 0.024 0.000 2.210 545 E HA 0.290 4.642 4.350 0.003 0.000 0.266 545 E C -1.291 175.315 176.600 0.010 0.000 0.883 545 E CA -0.670 55.732 56.400 0.004 0.000 0.761 545 E CB 1.915 31.608 29.700 -0.012 0.000 1.156 545 E HN -0.031 nan 8.360 nan 0.000 0.412 546 V N 2.404 122.318 119.914 -0.001 0.000 2.680 546 V HA 0.552 4.674 4.120 0.003 0.000 0.309 546 V C -0.440 175.648 176.094 -0.011 0.000 1.052 546 V CA -1.042 61.270 62.300 0.020 0.000 0.908 546 V CB 1.262 33.105 31.823 0.033 0.000 1.001 546 V HN 0.647 nan 8.190 nan 0.000 0.431 547 L N 4.335 125.561 121.223 0.005 0.000 2.349 547 L HA 0.549 4.891 4.340 0.003 0.000 0.275 547 L C 0.085 177.026 176.870 0.120 0.000 1.115 547 L CA -0.201 54.590 54.840 -0.081 0.000 0.820 547 L CB 1.005 42.834 42.059 -0.385 0.000 1.135 547 L HN 0.575 nan 8.230 nan 0.000 0.445 548 M N 2.736 122.380 119.600 0.074 0.000 2.238 548 M HA 0.255 4.737 4.480 0.003 0.000 0.350 548 M C -0.201 176.333 176.300 0.390 0.000 1.138 548 M CA -0.362 55.018 55.300 0.134 0.000 1.040 548 M CB 1.883 34.292 32.600 -0.318 0.000 1.639 548 M HN 0.659 nan 8.290 nan 0.000 0.451 549 C N 3.035 122.648 119.300 0.521 0.000 2.611 549 C HA 0.193 4.655 4.460 0.003 0.000 0.416 549 C C 1.798 176.979 174.990 0.318 0.000 1.366 549 C CA 0.297 59.523 59.018 0.348 0.000 1.761 549 C CB -0.235 27.621 27.740 0.194 0.000 2.619 549 C HN 1.083 nan 8.230 nan 0.000 0.606 550 G N 3.926 112.833 108.800 0.178 0.000 2.744 550 G HA2 0.021 3.983 3.960 0.003 0.000 0.211 550 G HA3 0.021 3.983 3.960 0.003 0.000 0.211 550 G C 0.313 175.284 174.900 0.119 0.000 1.143 550 G CA 0.408 45.598 45.100 0.149 0.000 0.788 550 G HN 0.956 nan 8.290 nan 0.000 0.534 551 N N -1.905 116.849 118.700 0.089 0.000 2.370 551 N HA 0.222 4.964 4.740 0.003 0.000 0.303 551 N C 0.380 175.919 175.510 0.048 0.000 1.103 551 N CA -0.741 52.342 53.050 0.055 0.000 0.848 551 N CB 1.302 39.788 38.487 -0.001 0.000 1.235 551 N HN -0.082 nan 8.380 nan 0.000 0.496 552 N N 0.459 119.172 118.700 0.022 0.000 2.446 552 N HA 0.026 4.768 4.740 0.003 0.000 0.179 552 N C 0.094 175.556 175.510 -0.081 0.000 1.054 552 N CA 0.149 53.183 53.050 -0.026 0.000 0.905 552 N CB 0.029 38.519 38.487 0.004 0.000 0.973 552 N HN 0.546 nan 8.380 nan 0.000 0.448 553 N N -0.183 118.488 118.700 -0.048 0.000 2.398 553 N HA -0.023 4.719 4.740 0.003 0.000 0.188 553 N C 0.953 176.434 175.510 -0.047 0.000 1.122 553 N CA 0.157 53.181 53.050 -0.043 0.000 0.866 553 N CB 0.400 38.880 38.487 -0.012 0.000 0.970 553 N HN 0.305 nan 8.380 nan 0.000 0.462 554 C N -0.373 118.882 119.300 -0.074 0.000 2.426 554 C HA 0.136 4.598 4.460 0.003 0.000 0.318 554 C C 1.517 176.440 174.990 -0.113 0.000 1.451 554 C CA 0.583 59.565 59.018 -0.060 0.000 2.090 554 C CB -0.636 27.089 27.740 -0.024 0.000 2.151 554 C HN 0.615 nan 8.230 nan 0.000 0.608 555 C N 1.486 120.616 119.300 -0.284 0.000 4.320 555 C HA -0.136 4.326 4.460 0.003 0.000 0.281 555 C C 0.596 175.523 174.990 -0.106 0.000 1.432 555 C CA 0.488 59.181 59.018 -0.541 0.000 1.884 555 C CB -3.407 24.145 27.740 -0.313 0.000 1.378 555 C HN 0.735 nan 8.230 nan 0.000 0.771 556 R N -0.452 120.082 120.500 0.056 0.000 2.560 556 R HA 0.572 4.914 4.340 0.003 0.000 0.270 556 R C -0.113 176.333 176.300 0.245 0.000 1.074 556 R CA 0.063 56.215 56.100 0.088 0.000 1.140 556 R CB 0.702 31.054 30.300 0.086 0.000 1.073 556 R HN 0.516 nan 8.270 nan 0.000 0.527 557 C N 1.331 120.668 119.300 0.062 0.000 2.802 557 C HA 0.621 5.084 4.460 0.003 0.000 0.307 557 C C -1.171 173.778 174.990 -0.068 0.000 1.222 557 C CA -0.789 58.311 59.018 0.137 0.000 1.580 557 C CB 0.905 28.678 27.740 0.054 0.000 2.119 557 C HN 0.650 nan 8.230 nan 0.000 0.479 558 F N 1.463 121.527 119.950 0.190 0.000 2.557 558 F HA 0.483 5.012 4.527 0.003 0.000 0.316 558 F C 0.715 176.580 175.800 0.109 0.000 1.141 558 F CA -0.615 57.503 58.000 0.197 0.000 0.922 558 F CB 0.982 40.194 39.000 0.352 0.000 1.194 558 F HN 0.867 nan 8.300 nan 0.000 0.443 559 C N 2.131 121.556 119.300 0.209 0.000 2.520 559 C HA 0.489 4.951 4.460 0.003 0.000 0.376 559 C C 1.897 176.948 174.990 0.102 0.000 1.268 559 C CA -0.161 58.929 59.018 0.120 0.000 2.414 559 C CB 0.957 28.749 27.740 0.088 0.000 2.521 559 C HN 0.963 nan 8.230 nan 0.000 0.618 560 V N 1.042 120.984 119.914 0.046 0.000 2.594 560 V HA -0.144 3.978 4.120 0.003 0.000 0.253 560 V C 2.283 178.388 176.094 0.019 0.000 1.069 560 V CA 2.543 64.853 62.300 0.017 0.000 1.082 560 V CB -1.078 30.735 31.823 -0.015 0.000 0.680 560 V HN 1.073 nan 8.190 nan 0.000 0.469 561 E N -0.593 119.623 120.200 0.026 0.000 2.031 561 E HA -0.220 4.132 4.350 0.003 0.000 0.193 561 E C 2.188 178.798 176.600 0.016 0.000 0.994 561 E CA 2.110 58.521 56.400 0.018 0.000 0.800 561 E CB -0.299 29.413 29.700 0.020 0.000 0.752 561 E HN 0.744 nan 8.360 nan 0.000 0.447 562 C N 0.253 119.574 119.300 0.035 0.000 2.440 562 C HA -0.048 4.415 4.460 0.003 0.000 0.278 562 C C 2.676 177.656 174.990 -0.016 0.000 1.295 562 C CA 0.351 59.380 59.018 0.019 0.000 1.738 562 C CB -0.672 27.104 27.740 0.060 0.000 1.987 562 C HN 0.349 nan 8.230 nan 0.000 0.492 563 V N 1.312 121.237 119.914 0.020 0.000 2.261 563 V HA -0.210 3.912 4.120 0.003 0.000 0.246 563 V C 2.168 178.231 176.094 -0.051 0.000 1.047 563 V CA 2.277 64.558 62.300 -0.031 0.000 1.015 563 V CB -0.739 31.119 31.823 0.058 0.000 0.642 563 V HN 0.445 nan 8.190 nan 0.000 0.446 564 D N -0.217 120.169 120.400 -0.023 0.000 2.149 564 D HA -0.149 4.493 4.640 0.003 0.000 0.198 564 D C 1.935 178.219 176.300 -0.026 0.000 0.990 564 D CA 1.163 55.150 54.000 -0.022 0.000 0.839 564 D CB -0.201 40.591 40.800 -0.014 0.000 0.948 564 D HN 0.331 nan 8.370 nan 0.000 0.460 565 L N 0.071 121.277 121.223 -0.028 0.000 2.023 565 L HA -0.038 4.304 4.340 0.003 0.000 0.205 565 L C 2.101 178.941 176.870 -0.050 0.000 1.073 565 L CA 1.453 56.277 54.840 -0.027 0.000 0.745 565 L CB -0.289 41.758 42.059 -0.020 0.000 0.900 565 L HN -0.015 nan 8.230 nan 0.000 0.435 566 L N -2.379 118.789 121.223 -0.092 0.000 2.253 566 L HA 0.017 4.360 4.340 0.003 0.000 0.205 566 L C 2.117 178.892 176.870 -0.159 0.000 1.078 566 L CA 0.185 54.943 54.840 -0.137 0.000 0.805 566 L CB -0.136 41.800 42.059 -0.204 0.000 0.963 566 L HN 0.035 nan 8.230 nan 0.000 0.459 567 V N -0.665 119.139 119.914 -0.184 0.000 2.379 567 V HA 0.291 4.413 4.120 0.003 0.000 0.243 567 V C 0.939 176.999 176.094 -0.057 0.000 1.035 567 V CA 1.040 63.250 62.300 -0.150 0.000 1.035 567 V CB -0.285 31.406 31.823 -0.220 0.000 0.673 567 V HN 0.515 nan 8.190 nan 0.000 0.457 568 G N -0.623 108.151 108.800 -0.044 0.000 2.345 568 G HA2 0.232 4.195 3.960 0.003 0.000 0.310 568 G HA3 0.232 4.195 3.960 0.003 0.000 0.310 568 G C -3.486 171.409 174.900 -0.009 0.000 1.476 568 G CA -0.968 44.122 45.100 -0.017 0.000 0.978 568 G HN 0.022 nan 8.290 nan 0.000 0.656 569 P HA 0.379 nan 4.420 nan 0.000 0.264 569 P C 1.177 178.476 177.300 -0.002 0.000 1.193 569 P CA 1.994 65.093 63.100 -0.002 0.000 0.763 569 P CB 1.046 32.747 31.700 0.003 0.000 0.810 570 G N 2.740 111.535 108.800 -0.008 0.000 2.284 570 G HA2 -0.336 3.626 3.960 0.003 0.000 0.230 570 G HA3 -0.336 3.626 3.960 0.003 0.000 0.230 570 G C 1.253 176.146 174.900 -0.011 0.000 1.021 570 G CA 0.452 45.547 45.100 -0.009 0.000 0.619 570 G HN 0.643 nan 8.290 nan 0.000 0.510 571 A N 0.776 123.595 122.820 -0.002 0.000 1.940 571 A HA 0.385 4.708 4.320 0.003 0.000 0.219 571 A C 2.819 180.392 177.584 -0.019 0.000 1.176 571 A CA 3.033 55.078 52.037 0.014 0.000 0.631 571 A CB -0.842 18.176 19.000 0.030 0.000 0.814 571 A HN 1.847 nan 8.150 nan 0.000 0.446 572 A N -1.081 121.713 122.820 -0.043 0.000 1.855 572 A HA -0.152 4.170 4.320 0.003 0.000 0.215 572 A C 2.161 179.659 177.584 -0.143 0.000 1.191 572 A CA 2.011 53.989 52.037 -0.098 0.000 0.613 572 A CB -0.549 18.410 19.000 -0.069 0.000 0.829 572 A HN 0.496 nan 8.150 nan 0.000 0.442 573 Q N -0.069 119.675 119.800 -0.094 0.000 2.124 573 Q HA -0.036 4.307 4.340 0.003 0.000 0.202 573 Q C 2.012 177.952 176.000 -0.101 0.000 0.977 573 Q CA 2.072 57.819 55.803 -0.092 0.000 0.850 573 Q CB -0.631 28.073 28.738 -0.058 0.000 0.901 573 Q HN 0.562 nan 8.270 nan 0.000 0.429 574 A N 0.111 122.883 122.820 -0.079 0.000 1.902 574 A HA -0.057 4.265 4.320 0.003 0.000 0.217 574 A C 2.266 179.779 177.584 -0.118 0.000 1.181 574 A CA 1.893 53.893 52.037 -0.061 0.000 0.623 574 A CB -1.123 17.870 19.000 -0.012 0.000 0.818 574 A HN 0.502 nan 8.150 nan 0.000 0.443 575 A N 0.071 122.752 122.820 -0.232 0.000 1.873 575 A HA -0.063 4.259 4.320 0.003 0.000 0.215 575 A C 2.087 179.325 177.584 -0.578 0.000 1.186 575 A CA 1.434 53.121 52.037 -0.582 0.000 0.616 575 A CB -0.672 17.723 19.000 -1.009 0.000 0.823 575 A HN 0.489 nan 8.150 nan 0.000 0.442 576 I N 0.396 120.717 120.570 -0.416 0.000 2.185 576 I HA -0.317 3.855 4.170 0.003 0.000 0.246 576 I C 2.138 178.147 176.117 -0.181 0.000 1.088 576 I CA 2.105 63.234 61.300 -0.285 0.000 1.347 576 I CB -0.236 37.646 38.000 -0.197 0.000 1.041 576 I HN 0.503 nan 8.210 nan 0.000 0.415 577 K N 1.145 121.463 120.400 -0.136 0.000 2.410 577 K HA 0.150 4.472 4.320 0.003 0.000 0.200 577 K C 0.413 176.986 176.600 -0.045 0.000 1.023 577 K CA -0.010 56.231 56.287 -0.076 0.000 1.149 577 K CB 0.125 32.593 32.500 -0.054 0.000 0.859 577 K HN 0.239 nan 8.250 nan 0.000 0.514 578 E N 1.682 121.852 120.200 -0.049 0.000 2.197 578 E HA 0.102 4.454 4.350 0.003 0.000 0.281 578 E C -1.545 175.093 176.600 0.063 0.000 0.995 578 E CA -0.545 55.874 56.400 0.031 0.000 0.808 578 E CB 1.048 30.813 29.700 0.109 0.000 1.093 578 E HN 0.154 nan 8.360 nan 0.000 0.394 579 D N 4.707 125.142 120.400 0.059 0.000 2.890 579 D HA 0.297 4.939 4.640 0.003 0.000 0.233 579 D C -2.330 173.998 176.300 0.046 0.000 1.306 579 D CA -1.213 52.822 54.000 0.059 0.000 0.929 579 D CB 1.107 41.923 40.800 0.027 0.000 1.512 579 D HN 0.286 nan 8.370 nan 0.000 0.568 580 P HA 0.330 nan 4.420 nan 0.000 0.274 580 P C -1.181 176.193 177.300 0.124 0.000 1.231 580 P CA -0.508 62.636 63.100 0.074 0.000 0.790 580 P CB 0.600 32.321 31.700 0.036 0.000 0.951 581 W N 2.033 123.295 121.300 -0.065 0.000 2.587 581 W HA 0.331 4.992 4.660 0.003 0.000 0.324 581 W C -1.055 175.395 176.519 -0.115 0.000 1.040 581 W CA -0.511 56.771 57.345 -0.105 0.000 1.222 581 W CB 1.364 30.751 29.460 -0.122 0.000 1.381 581 W HN 0.204 nan 8.180 nan 0.000 0.483 582 N N 5.302 123.467 118.700 -0.891 0.000 2.400 582 N HA 0.296 5.039 4.740 0.003 0.000 0.288 582 N C 0.136 174.617 175.510 -1.716 0.000 1.024 582 N CA -0.348 52.149 53.050 -0.922 0.000 0.894 582 N CB 1.205 39.385 38.487 -0.511 0.000 1.173 582 N HN 0.616 nan 8.380 nan 0.000 0.487 583 C N 1.517 119.940 119.300 -1.462 0.000 2.640 583 C HA 0.243 4.705 4.460 0.003 0.000 0.330 583 C C 1.713 176.013 174.990 -1.150 0.000 1.416 583 C CA -0.424 57.600 59.018 -1.657 0.000 2.396 583 C CB -0.823 26.579 27.740 -0.564 0.000 2.330 583 C HN 0.774 nan 8.230 nan 0.000 0.704 584 Y N -0.118 119.741 120.300 -0.736 0.000 2.571 584 Y HA -0.007 4.546 4.550 0.004 0.000 0.294 584 Y C 2.575 178.489 175.900 0.024 0.000 1.141 584 Y CA 0.728 58.585 58.100 -0.404 0.000 1.308 584 Y CB -0.411 37.805 38.460 -0.407 0.000 1.002 584 Y HN 0.440 nan 8.280 nan 0.000 0.551 585 M N -1.858 117.789 119.600 0.078 0.000 2.388 585 M HA -0.097 4.385 4.480 0.003 0.000 0.265 585 M C 1.648 177.901 176.300 -0.079 0.000 1.088 585 M CA 0.749 56.017 55.300 -0.053 0.000 1.134 585 M CB -0.927 31.585 32.600 -0.147 0.000 1.384 585 M HN 0.350 nan 8.290 nan 0.000 0.447 586 C N -0.460 118.772 119.300 -0.113 0.000 2.527 586 C HA 0.305 4.767 4.460 0.003 0.000 0.280 586 C C 1.690 176.658 174.990 -0.037 0.000 1.353 586 C CA -0.668 58.301 59.018 -0.083 0.000 1.749 586 C CB -1.158 26.492 27.740 -0.151 0.000 2.088 586 C HN 0.507 nan 8.230 nan 0.000 0.508 587 G N 1.315 110.072 108.800 -0.073 0.000 2.414 587 G HA2 0.127 4.089 3.960 0.003 0.000 0.236 587 G HA3 0.127 4.089 3.960 0.003 0.000 0.236 587 G C 0.877 175.936 174.900 0.265 0.000 1.293 587 G CA 0.462 45.604 45.100 0.069 0.000 0.869 587 G HN 0.691 nan 8.290 nan 0.000 0.556 588 H N 1.395 120.520 119.070 0.091 0.000 2.457 588 H HA -0.011 4.547 4.556 0.004 0.000 0.294 588 H C 1.811 177.187 175.328 0.080 0.000 1.064 588 H CA 1.577 57.672 56.048 0.078 0.000 1.330 588 H CB 0.015 29.804 29.762 0.046 0.000 1.395 588 H HN 0.555 nan 8.280 nan 0.000 0.541 589 K N 0.556 120.940 120.400 -0.026 0.000 2.097 589 K HA -0.071 4.251 4.320 0.003 0.000 0.205 589 K C 1.455 177.905 176.600 -0.250 0.000 1.050 589 K CA 1.388 57.514 56.287 -0.269 0.000 0.938 589 K CB -0.307 32.075 32.500 -0.198 0.000 0.718 589 K HN 0.625 nan 8.250 nan 0.000 0.442 590 G N 0.031 108.731 108.800 -0.166 0.000 2.347 590 G HA2 -0.229 3.733 3.960 0.003 0.000 0.247 590 G HA3 -0.229 3.733 3.960 0.003 0.000 0.247 590 G C 0.312 175.022 174.900 -0.316 0.000 1.037 590 G CA 0.944 45.973 45.100 -0.119 0.000 0.622 590 G HN 0.399 nan 8.290 nan 0.000 0.521 591 T N 0.617 114.751 114.554 -0.700 0.000 2.812 591 T HA 0.633 4.985 4.350 0.003 0.000 0.282 591 T C -1.403 172.759 174.700 -0.897 0.000 0.990 591 T CA -0.239 61.526 62.100 -0.557 0.000 0.960 591 T CB 1.399 70.103 68.868 -0.273 0.000 0.948 591 T HN 0.354 nan 8.240 nan 0.000 0.438 592 Y N 1.509 121.801 120.300 -0.013 0.000 2.344 592 Y HA 0.529 5.081 4.550 0.003 0.000 0.328 592 Y C 0.952 176.779 175.900 -0.122 0.000 1.067 592 Y CA -0.566 57.509 58.100 -0.041 0.000 1.247 592 Y CB 1.227 39.681 38.460 -0.009 0.000 1.113 592 Y HN 0.997 nan 8.280 nan 0.000 0.465 593 G N 1.544 110.353 108.800 0.015 0.000 2.565 593 G HA2 -0.334 3.628 3.960 0.003 0.000 0.295 593 G HA3 -0.334 3.628 3.960 0.003 0.000 0.295 593 G C 0.658 175.523 174.900 -0.058 0.000 1.165 593 G CA 0.516 45.599 45.100 -0.029 0.000 0.977 593 G HN 0.579 nan 8.290 nan 0.000 0.546 594 L N 0.222 121.395 121.223 -0.083 0.000 2.509 594 L HA 0.328 4.670 4.340 0.003 0.000 0.222 594 L C 1.070 177.876 176.870 -0.107 0.000 1.123 594 L CA -0.209 54.580 54.840 -0.084 0.000 0.856 594 L CB -0.071 41.938 42.059 -0.083 0.000 0.985 594 L HN 0.300 nan 8.230 nan 0.000 0.456 595 L N 1.473 122.600 121.223 -0.159 0.000 2.385 595 L HA 0.126 4.468 4.340 0.003 0.000 0.281 595 L C 0.373 177.238 176.870 -0.009 0.000 1.106 595 L CA 0.743 55.455 54.840 -0.213 0.000 0.856 595 L CB 0.097 41.904 42.059 -0.421 0.000 1.186 595 L HN 0.076 nan 8.230 nan 0.000 0.453 596 R N 4.290 124.860 120.500 0.118 0.000 2.412 596 R HA 0.346 4.688 4.340 0.003 0.000 0.304 596 R C -0.265 176.217 176.300 0.303 0.000 1.066 596 R CA -0.698 55.488 56.100 0.143 0.000 0.923 596 R CB 0.508 30.842 30.300 0.057 0.000 1.156 596 R HN 0.585 nan 8.270 nan 0.000 0.513 597 R N 3.332 124.026 120.500 0.323 0.000 2.522 597 R HA 0.075 4.417 4.340 0.003 0.000 0.284 597 R C -0.313 176.062 176.300 0.125 0.000 1.032 597 R CA -0.072 56.131 56.100 0.172 0.000 1.049 597 R CB 0.601 30.983 30.300 0.137 0.000 0.956 597 R HN 0.505 nan 8.270 nan 0.000 0.422 598 R N 3.592 124.155 120.500 0.106 0.000 2.537 598 R HA -0.054 4.288 4.340 0.003 0.000 0.280 598 R C 0.800 177.225 176.300 0.208 0.000 1.058 598 R CA 0.101 56.289 56.100 0.148 0.000 1.057 598 R CB 0.471 30.862 30.300 0.151 0.000 0.973 598 R HN 0.796 nan 8.270 nan 0.000 0.438 599 E N 1.128 121.400 120.200 0.120 0.000 2.160 599 E HA -0.197 4.155 4.350 0.003 0.000 0.195 599 E C 0.220 176.836 176.600 0.027 0.000 0.991 599 E CA 1.575 58.025 56.400 0.082 0.000 0.810 599 E CB 0.144 29.866 29.700 0.037 0.000 0.742 599 E HN 0.580 nan 8.360 nan 0.000 0.466 600 D N -0.306 120.106 120.400 0.020 0.000 2.755 600 D HA -0.059 4.583 4.640 0.003 0.000 0.257 600 D C 1.221 177.485 176.300 -0.060 0.000 1.291 600 D CA -0.492 53.468 54.000 -0.067 0.000 0.836 600 D CB -1.015 39.766 40.800 -0.031 0.000 1.059 600 D HN 0.373 nan 8.370 nan 0.000 0.486 601 W N 0.524 121.810 121.300 -0.023 0.000 2.350 601 W HA -0.038 4.624 4.660 0.003 0.000 0.289 601 W C -1.637 174.877 176.519 -0.009 0.000 1.215 601 W CA 0.826 58.149 57.345 -0.038 0.000 1.236 601 W CB -2.047 27.361 29.460 -0.086 0.000 1.130 601 W HN 0.098 nan 8.180 nan 0.000 0.541 602 P HA -0.168 nan 4.420 nan 0.000 0.216 602 P C 2.254 179.449 177.300 -0.175 0.000 1.153 602 P CA 3.369 66.116 63.100 -0.589 0.000 0.848 602 P CB -0.254 30.951 31.700 -0.824 0.000 0.787 603 S N -0.352 115.261 115.700 -0.145 0.000 2.383 603 S HA -0.094 4.378 4.470 0.003 0.000 0.227 603 S C 2.022 176.649 174.600 0.046 0.000 1.026 603 S CA 0.703 58.881 58.200 -0.036 0.000 0.981 603 S CB -0.990 62.185 63.200 -0.042 0.000 0.818 603 S HN 0.024 nan 8.310 nan 0.000 0.472 604 R N 0.453 120.990 120.500 0.061 0.000 2.083 604 R HA 0.035 4.377 4.340 0.003 0.000 0.237 604 R C 2.336 178.753 176.300 0.196 0.000 1.137 604 R CA 1.431 57.601 56.100 0.117 0.000 0.951 604 R CB -0.666 29.695 30.300 0.101 0.000 0.851 604 R HN 0.318 nan 8.270 nan 0.000 0.434 605 L N 1.258 122.613 121.223 0.221 0.000 2.046 605 L HA -0.198 4.144 4.340 0.003 0.000 0.208 605 L C 2.260 179.394 176.870 0.440 0.000 1.077 605 L CA 1.755 56.804 54.840 0.349 0.000 0.747 605 L CB -0.379 41.909 42.059 0.381 0.000 0.896 605 L HN 0.189 nan 8.230 nan 0.000 0.432 606 Q N -1.358 118.598 119.800 0.260 0.000 2.050 606 Q HA -0.244 4.098 4.340 0.003 0.000 0.202 606 Q C 2.253 178.408 176.000 0.258 0.000 0.980 606 Q CA 2.079 58.019 55.803 0.229 0.000 0.840 606 Q CB -0.217 28.586 28.738 0.109 0.000 0.898 606 Q HN 0.548 nan 8.270 nan 0.000 0.424 607 M N -0.590 119.136 119.600 0.211 0.000 2.117 607 M HA -0.187 4.295 4.480 0.003 0.000 0.262 607 M C 2.026 178.449 176.300 0.204 0.000 1.065 607 M CA 1.368 56.770 55.300 0.170 0.000 1.114 607 M CB -0.395 32.281 32.600 0.126 0.000 1.361 607 M HN 0.158 nan 8.290 nan 0.000 0.408 608 F N 0.066 120.078 119.950 0.104 0.000 2.161 608 F HA -0.226 4.302 4.527 0.002 0.000 0.300 608 F C 1.615 177.381 175.800 -0.057 0.000 1.089 608 F CA 1.697 59.703 58.000 0.011 0.000 1.282 608 F CB -0.096 38.915 39.000 0.018 0.000 1.010 608 F HN -0.049 nan 8.300 nan 0.000 0.485 609 F N -0.415 119.710 119.950 0.292 0.000 2.754 609 F HA 0.323 4.853 4.527 0.005 0.000 0.297 609 F C 1.437 177.307 175.800 0.118 0.000 1.122 609 F CA 0.125 58.260 58.000 0.225 0.000 1.400 609 F CB -0.640 38.536 39.000 0.293 0.000 1.117 609 F HN -0.049 nan 8.300 nan 0.000 0.587 610 A N 0.000 122.949 122.820 0.214 0.000 2.254 610 A HA 0.000 4.322 4.320 0.003 0.000 0.244 610 A CA 0.000 52.112 52.037 0.126 0.000 0.836 610 A CB 0.000 19.066 19.000 0.110 0.000 0.831 610 A HN 0.000 nan 8.150 nan 0.000 0.486