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 1pt3_1_B DATA FIRST_RESID 449 DATA SEQUENCE KPGKATGKGK PVNNKWLNNA GKDLGSPVPD RIANKLRDKE FKSFDDFRKK DATA SEQUENCE FWEEVSKDPE LSKQFSRNNN DRMKVGKAPK TRTQDVSGKR TSFELHHEKP DATA SEQUENCE ISQNGGVYDM DNISVVTPKR HIDIHRGK 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 449 K HA 0.000 nan 4.320 nan 0.000 0.191 449 K C 0.000 176.749 176.600 0.249 0.000 0.988 449 K CA 0.000 56.360 56.287 0.122 0.000 0.838 449 K CB 0.000 32.532 32.500 0.054 0.000 1.064 450 P HA 0.565 nan 4.420 nan 0.000 0.306 450 P C 0.207 177.718 177.300 0.350 0.000 1.301 450 P CA 0.210 63.478 63.100 0.280 0.000 0.744 450 P CB 0.439 32.225 31.700 0.143 0.000 1.400 451 G N -2.036 106.816 108.800 0.088 0.000 2.356 451 G HA2 0.327 4.286 3.960 -0.001 0.000 0.288 451 G HA3 0.327 4.286 3.960 -0.001 0.000 0.288 451 G C -1.819 173.010 174.900 -0.118 0.000 1.302 451 G CA -0.685 44.451 45.100 0.060 0.000 0.887 451 G HN 0.483 nan 8.290 nan 0.000 0.521 452 K N -0.167 120.233 120.400 0.000 0.000 2.259 452 K HA 0.844 5.163 4.320 -0.001 0.000 0.249 452 K C 0.425 177.113 176.600 0.146 0.000 0.942 452 K CA -0.152 56.152 56.287 0.028 0.000 0.816 452 K CB 1.948 34.467 32.500 0.032 0.000 1.155 452 K HN 1.086 nan 8.250 nan 0.000 0.428 453 A N 0.764 123.733 122.820 0.248 0.000 2.313 453 A HA 0.600 4.919 4.320 -0.001 0.000 0.261 453 A C 0.208 177.924 177.584 0.220 0.000 1.090 453 A CA 0.182 52.431 52.037 0.352 0.000 0.807 453 A CB 0.559 19.905 19.000 0.577 0.000 1.055 453 A HN 0.697 nan 8.150 nan 0.000 0.492 454 T N -1.663 113.015 114.554 0.208 0.000 2.774 454 T HA 0.616 4.965 4.350 -0.001 0.000 0.325 454 T C -0.553 174.223 174.700 0.128 0.000 1.753 454 T CA 0.909 63.094 62.100 0.141 0.000 1.024 454 T CB 0.643 69.574 68.868 0.106 0.000 1.628 454 T HN 2.834 nan 8.240 nan 0.000 0.497 455 G N 1.799 110.658 108.800 0.097 0.000 2.428 455 G HA2 0.168 4.127 3.960 -0.001 0.000 0.681 455 G HA3 0.168 4.127 3.960 -0.001 0.000 0.681 455 G C -0.036 174.912 174.900 0.080 0.000 1.340 455 G CA 0.460 45.611 45.100 0.086 0.000 0.915 455 G HN 0.902 nan 8.290 nan 0.000 0.645 456 K N 0.091 120.531 120.400 0.066 0.000 2.044 456 K HA 0.459 4.778 4.320 -0.001 0.000 0.204 456 K C 1.337 177.974 176.600 0.062 0.000 1.045 456 K CA 1.838 58.158 56.287 0.055 0.000 0.951 456 K CB -0.254 32.272 32.500 0.043 0.000 0.738 456 K HN 2.643 nan 8.250 nan 0.000 0.443 457 G N 0.948 109.792 108.800 0.072 0.000 2.746 457 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.685 457 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.685 457 G C -1.524 173.414 174.900 0.063 0.000 1.350 457 G CA -0.401 44.748 45.100 0.082 0.000 0.837 457 G HN 0.306 nan 8.290 nan 0.000 0.564 458 K N 0.613 121.056 120.400 0.071 0.000 2.375 458 K HA 0.608 4.927 4.320 -0.001 0.000 0.249 458 K C -2.806 173.820 176.600 0.044 0.000 0.942 458 K CA -1.880 54.443 56.287 0.059 0.000 0.806 458 K CB 2.625 35.170 32.500 0.076 0.000 1.227 458 K HN 0.302 nan 8.250 nan 0.000 0.430 459 P HA -0.005 nan 4.420 nan 0.000 0.271 459 P C -0.912 176.401 177.300 0.021 0.000 1.226 459 P CA -0.451 62.653 63.100 0.007 0.000 0.765 459 P CB 0.559 32.263 31.700 0.007 0.000 0.835 460 V N 1.624 121.530 119.914 -0.012 0.000 2.547 460 V HA 0.508 4.627 4.120 -0.001 0.000 0.299 460 V C 0.567 176.663 176.094 0.002 0.000 1.040 460 V CA -0.889 61.423 62.300 0.020 0.000 0.913 460 V CB 1.558 33.346 31.823 -0.058 0.000 0.992 460 V HN 0.482 nan 8.190 nan 0.000 0.449 461 N N 3.854 122.585 118.700 0.051 0.000 2.307 461 N HA 0.031 4.770 4.740 -0.001 0.000 0.278 461 N C 0.759 176.286 175.510 0.029 0.000 1.313 461 N CA 0.376 53.446 53.050 0.033 0.000 0.938 461 N CB -0.292 38.221 38.487 0.044 0.000 1.057 461 N HN 0.823 nan 8.380 nan 0.000 0.479 462 N N -0.999 117.718 118.700 0.028 0.000 2.299 462 N HA -0.018 4.721 4.740 -0.001 0.000 0.187 462 N C -0.194 175.333 175.510 0.030 0.000 1.099 462 N CA 0.331 53.391 53.050 0.016 0.000 0.867 462 N CB 0.247 38.735 38.487 0.001 0.000 0.974 462 N HN 0.453 nan 8.380 nan 0.000 0.477 463 K N 0.264 120.700 120.400 0.060 0.000 3.010 463 K HA 0.053 4.372 4.320 -0.001 0.000 0.211 463 K C 0.025 176.710 176.600 0.140 0.000 1.146 463 K CA -0.737 55.585 56.287 0.058 0.000 1.070 463 K CB 0.095 32.614 32.500 0.032 0.000 0.908 463 K HN 0.011 nan 8.250 nan 0.000 0.463 464 W N 1.537 122.814 121.300 -0.037 0.000 2.269 464 W HA -0.312 4.348 4.660 -0.001 0.000 0.338 464 W C 0.428 176.948 176.519 0.002 0.000 1.359 464 W CA 1.686 59.030 57.345 -0.001 0.000 1.186 464 W CB -0.509 28.973 29.460 0.037 0.000 1.082 464 W HN 0.165 nan 8.180 nan 0.000 0.485 465 L N 2.434 123.563 121.223 -0.155 0.000 2.821 465 L HA 0.028 4.367 4.340 -0.001 0.000 0.239 465 L C 1.271 178.068 176.870 -0.123 0.000 1.391 465 L CA 0.127 54.731 54.840 -0.393 0.000 1.231 465 L CB -1.252 40.390 42.059 -0.694 0.000 1.598 465 L HN 0.262 nan 8.230 nan 0.000 0.428 466 N N 1.344 120.018 118.700 -0.043 0.000 2.236 466 N HA 0.001 4.741 4.740 -0.001 0.000 0.196 466 N C 0.703 176.222 175.510 0.014 0.000 1.114 466 N CA 0.252 53.305 53.050 0.005 0.000 0.859 466 N CB 0.533 39.029 38.487 0.016 0.000 0.982 466 N HN 0.601 nan 8.380 nan 0.000 0.493 467 N N -0.813 117.887 118.700 -0.001 0.000 2.240 467 N HA 0.092 4.831 4.740 -0.001 0.000 0.240 467 N C 0.727 176.240 175.510 0.004 0.000 1.277 467 N CA -0.196 52.859 53.050 0.008 0.000 0.873 467 N CB 0.037 38.530 38.487 0.010 0.000 1.222 467 N HN -0.136 nan 8.380 nan 0.000 0.507 468 A N 0.445 123.270 122.820 0.008 0.000 2.225 468 A HA 0.173 4.492 4.320 -0.001 0.000 0.215 468 A C 1.757 179.380 177.584 0.065 0.000 1.164 468 A CA 1.239 53.296 52.037 0.033 0.000 0.710 468 A CB -0.727 18.329 19.000 0.094 0.000 0.780 468 A HN 0.397 nan 8.150 nan 0.000 0.473 469 G N -0.970 107.861 108.800 0.052 0.000 3.434 469 G HA2 0.378 4.337 3.960 -0.001 0.000 0.258 469 G HA3 0.378 4.337 3.960 -0.001 0.000 0.258 469 G C 0.179 175.078 174.900 -0.002 0.000 1.128 469 G CA 0.072 45.184 45.100 0.020 0.000 0.792 469 G HN 0.430 nan 8.290 nan 0.000 0.539 470 K N 0.379 120.776 120.400 -0.005 0.000 2.523 470 K HA 0.372 4.691 4.320 -0.001 0.000 0.257 470 K C -0.350 176.242 176.600 -0.013 0.000 0.932 470 K CA -0.554 55.728 56.287 -0.009 0.000 0.812 470 K CB 1.738 34.238 32.500 0.000 0.000 1.326 470 K HN -0.034 nan 8.250 nan 0.000 0.433 471 D N 0.838 121.230 120.400 -0.015 0.000 4.134 471 D HA -0.283 4.356 4.640 -0.001 0.000 0.141 471 D C 0.509 176.796 176.300 -0.023 0.000 0.779 471 D CA 1.678 55.673 54.000 -0.009 0.000 1.126 471 D CB -0.574 40.229 40.800 0.006 0.000 0.523 471 D HN 0.418 nan 8.370 nan 0.000 0.513 472 L N 1.884 123.105 121.223 -0.003 0.000 2.906 472 L HA 0.496 4.835 4.340 -0.001 0.000 0.255 472 L C 1.276 178.144 176.870 -0.003 0.000 1.166 472 L CA 1.246 56.089 54.840 0.005 0.000 0.977 472 L CB 0.465 42.565 42.059 0.068 0.000 1.313 472 L HN 0.782 nan 8.230 nan 0.000 0.549 473 G N -0.627 108.164 108.800 -0.016 0.000 2.782 473 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.228 473 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.228 473 G C -0.137 174.751 174.900 -0.020 0.000 1.372 473 G CA -0.346 44.738 45.100 -0.027 0.000 0.862 473 G HN 0.163 nan 8.290 nan 0.000 0.547 474 S N 2.759 118.411 115.700 -0.080 0.000 2.576 474 S HA 0.564 5.033 4.470 -0.001 0.000 0.276 474 S C -1.383 173.256 174.600 0.064 0.000 1.339 474 S CA 0.012 58.182 58.200 -0.050 0.000 1.039 474 S CB 1.496 64.501 63.200 -0.325 0.000 0.902 474 S HN 0.806 nan 8.310 nan 0.000 0.516 475 P HA 0.255 nan 4.420 nan 0.000 0.279 475 P C -0.872 176.650 177.300 0.369 0.000 1.276 475 P CA -0.621 62.611 63.100 0.219 0.000 0.801 475 P CB 0.528 32.334 31.700 0.177 0.000 1.127 476 V N 2.437 122.521 119.914 0.285 0.000 2.415 476 V HA 0.098 4.217 4.120 -0.001 0.000 0.267 476 V C -1.934 174.300 176.094 0.233 0.000 1.042 476 V CA -1.240 61.270 62.300 0.350 0.000 1.000 476 V CB -0.252 31.744 31.823 0.289 0.000 1.015 476 V HN 0.526 nan 8.190 nan 0.000 0.478 477 P HA -0.033 nan 4.420 nan 0.000 0.260 477 P C 0.383 177.664 177.300 -0.033 0.000 1.172 477 P CA 0.126 63.183 63.100 -0.071 0.000 0.760 477 P CB 0.448 31.915 31.700 -0.387 0.000 0.773 478 D N 4.632 125.021 120.400 -0.019 0.000 2.126 478 D HA -0.252 4.387 4.640 -0.001 0.000 0.190 478 D C 1.426 177.708 176.300 -0.029 0.000 1.001 478 D CA 1.789 55.787 54.000 -0.004 0.000 0.841 478 D CB -0.675 40.122 40.800 -0.006 0.000 0.949 478 D HN 0.369 nan 8.370 nan 0.000 0.446 479 R N -0.133 120.324 120.500 -0.073 0.000 2.103 479 R HA -0.092 4.247 4.340 -0.001 0.000 0.242 479 R C 2.428 178.670 176.300 -0.096 0.000 1.142 479 R CA 1.333 57.380 56.100 -0.088 0.000 0.960 479 R CB -0.358 29.868 30.300 -0.124 0.000 0.858 479 R HN 0.289 nan 8.270 nan 0.000 0.439 480 I N 0.570 121.059 120.570 -0.136 0.000 2.315 480 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 480 I C 2.532 178.638 176.117 -0.019 0.000 1.117 480 I CA 1.069 62.278 61.300 -0.150 0.000 1.404 480 I CB -1.376 36.454 38.000 -0.283 0.000 1.071 480 I HN 0.150 nan 8.210 nan 0.000 0.419 481 A N 1.819 124.660 122.820 0.036 0.000 1.877 481 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 481 A C 2.117 179.744 177.584 0.072 0.000 1.186 481 A CA 1.841 53.937 52.037 0.099 0.000 0.620 481 A CB -0.709 18.347 19.000 0.094 0.000 0.822 481 A HN 0.444 nan 8.150 nan 0.000 0.443 482 N N 0.017 118.734 118.700 0.030 0.000 2.043 482 N HA -0.191 4.548 4.740 -0.001 0.000 0.193 482 N C 1.648 177.167 175.510 0.014 0.000 1.037 482 N CA 1.812 54.873 53.050 0.019 0.000 0.851 482 N CB -0.470 38.017 38.487 -0.001 0.000 1.027 482 N HN 0.498 nan 8.380 nan 0.000 0.422 483 K N 0.946 121.341 120.400 -0.009 0.000 2.281 483 K HA 0.049 4.368 4.320 -0.001 0.000 0.203 483 K C 1.702 178.306 176.600 0.006 0.000 1.046 483 K CA 0.705 56.980 56.287 -0.019 0.000 0.938 483 K CB -0.032 32.435 32.500 -0.055 0.000 0.737 483 K HN 0.181 nan 8.250 nan 0.000 0.458 484 L N -0.645 120.609 121.223 0.051 0.000 2.609 484 L HA 0.207 4.547 4.340 -0.001 0.000 0.230 484 L C 0.585 177.549 176.870 0.158 0.000 1.087 484 L CA -0.445 54.469 54.840 0.125 0.000 0.874 484 L CB 0.101 42.284 42.059 0.207 0.000 1.114 484 L HN 0.025 nan 8.230 nan 0.000 0.488 485 R N 2.289 122.862 120.500 0.122 0.000 2.474 485 R HA -0.137 4.202 4.340 -0.001 0.000 0.290 485 R C -0.625 175.723 176.300 0.080 0.000 0.918 485 R CA 0.648 56.815 56.100 0.112 0.000 1.130 485 R CB -0.191 30.152 30.300 0.072 0.000 0.881 485 R HN 0.197 nan 8.270 nan 0.000 0.416 486 D N 3.010 123.465 120.400 0.093 0.000 3.508 486 D HA -0.159 4.481 4.640 -0.001 0.000 0.232 486 D C -1.045 175.242 176.300 -0.022 0.000 1.131 486 D CA 1.117 55.142 54.000 0.042 0.000 1.040 486 D CB -0.249 40.563 40.800 0.020 0.000 0.879 486 D HN 0.407 nan 8.370 nan 0.000 0.407 487 K N 1.275 121.630 120.400 -0.075 0.000 2.501 487 K HA 0.276 4.595 4.320 -0.001 0.000 0.252 487 K C -0.175 176.111 176.600 -0.523 0.000 0.934 487 K CA -0.638 55.458 56.287 -0.317 0.000 0.797 487 K CB 2.063 34.289 32.500 -0.457 0.000 1.270 487 K HN 0.286 nan 8.250 nan 0.000 0.431 488 E N 2.697 122.630 120.200 -0.446 0.000 2.292 488 E HA 0.079 4.428 4.350 -0.001 0.000 0.265 488 E C -1.065 175.237 176.600 -0.497 0.000 1.093 488 E CA 0.177 56.368 56.400 -0.348 0.000 0.922 488 E CB 0.162 29.744 29.700 -0.198 0.000 1.001 488 E HN 0.163 nan 8.360 nan 0.000 0.444 489 F N 3.339 123.195 119.950 -0.156 0.000 2.482 489 F HA 0.291 4.817 4.527 -0.002 0.000 0.331 489 F C 1.026 176.776 175.800 -0.084 0.000 1.115 489 F CA -0.834 57.077 58.000 -0.149 0.000 0.955 489 F CB 1.753 40.543 39.000 -0.351 0.000 1.136 489 F HN 0.370 nan 8.300 nan 0.000 0.452 490 K N 0.822 121.367 120.400 0.241 0.000 2.305 490 K HA 0.115 4.434 4.320 -0.001 0.000 0.199 490 K C 0.073 176.838 176.600 0.275 0.000 1.047 490 K CA 0.714 57.120 56.287 0.199 0.000 0.976 490 K CB 0.209 32.798 32.500 0.150 0.000 0.765 490 K HN 0.636 nan 8.250 nan 0.000 0.474 491 S N -1.765 114.160 115.700 0.375 0.000 2.578 491 S HA 0.161 4.631 4.470 -0.001 0.000 0.272 491 S C -0.013 174.902 174.600 0.525 0.000 1.145 491 S CA -0.942 57.509 58.200 0.419 0.000 0.835 491 S CB 0.102 63.461 63.200 0.265 0.000 1.104 491 S HN 0.120 nan 8.310 nan 0.000 0.458 492 F N 1.422 121.538 119.950 0.277 0.000 2.269 492 F HA -0.050 4.477 4.527 -0.001 0.000 0.301 492 F C 1.986 177.906 175.800 0.199 0.000 1.082 492 F CA 2.085 60.204 58.000 0.199 0.000 1.360 492 F CB -0.086 38.907 39.000 -0.012 0.000 1.041 492 F HN 0.942 nan 8.300 nan 0.000 0.512 493 D N 0.167 120.703 120.400 0.226 0.000 2.123 493 D HA -0.242 4.397 4.640 -0.001 0.000 0.196 493 D C 1.775 178.123 176.300 0.081 0.000 0.992 493 D CA 1.996 56.065 54.000 0.116 0.000 0.833 493 D CB -0.206 40.677 40.800 0.138 0.000 0.954 493 D HN 0.285 nan 8.370 nan 0.000 0.455 494 D N -0.530 119.961 120.400 0.152 0.000 2.144 494 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 494 D C 1.865 178.230 176.300 0.109 0.000 0.984 494 D CA 0.590 54.695 54.000 0.175 0.000 0.834 494 D CB -0.469 40.498 40.800 0.279 0.000 0.955 494 D HN 0.344 nan 8.370 nan 0.000 0.465 495 F N 2.229 122.027 119.950 -0.252 0.000 2.171 495 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 495 F C 2.418 177.974 175.800 -0.407 0.000 1.090 495 F CA 1.215 58.804 58.000 -0.686 0.000 1.293 495 F CB -0.039 38.424 39.000 -0.895 0.000 1.013 495 F HN -0.252 nan 8.300 nan 0.000 0.486 496 R N 0.863 121.168 120.500 -0.325 0.000 2.083 496 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 496 R C 2.237 178.551 176.300 0.024 0.000 1.137 496 R CA 1.961 57.923 56.100 -0.229 0.000 0.951 496 R CB -0.274 29.983 30.300 -0.072 0.000 0.851 496 R HN 0.289 nan 8.270 nan 0.000 0.434 497 K N 0.354 120.787 120.400 0.055 0.000 1.977 497 K HA -0.168 4.151 4.320 -0.001 0.000 0.218 497 K C 2.130 178.777 176.600 0.079 0.000 1.051 497 K CA 1.750 58.107 56.287 0.116 0.000 0.953 497 K CB -0.172 32.384 32.500 0.093 0.000 0.727 497 K HN 0.041 nan 8.250 nan 0.000 0.445 498 K N 0.526 120.945 120.400 0.031 0.000 2.152 498 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 498 K C 1.990 178.534 176.600 -0.094 0.000 1.048 498 K CA 1.202 57.505 56.287 0.026 0.000 0.933 498 K CB -0.546 32.071 32.500 0.195 0.000 0.721 498 K HN 0.179 nan 8.250 nan 0.000 0.447 499 F N -0.025 119.641 119.950 -0.472 0.000 2.051 499 F HA -0.219 4.308 4.527 -0.001 0.000 0.296 499 F C 1.997 177.552 175.800 -0.409 0.000 1.122 499 F CA 1.620 59.237 58.000 -0.638 0.000 1.201 499 F CB -0.544 37.817 39.000 -1.064 0.000 0.978 499 F HN 0.016 nan 8.300 nan 0.000 0.472 500 W N 1.049 122.329 121.300 -0.033 0.000 2.392 500 W HA -0.091 4.568 4.660 -0.002 0.000 0.279 500 W C 2.306 178.721 176.519 -0.173 0.000 1.225 500 W CA 1.119 58.394 57.345 -0.116 0.000 1.233 500 W CB -0.418 29.045 29.460 0.005 0.000 1.122 500 W HN 0.117 nan 8.180 nan 0.000 0.561 501 E N 0.093 120.333 120.200 0.065 0.000 2.150 501 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 501 E C 1.825 178.380 176.600 -0.075 0.000 0.985 501 E CA 0.814 57.218 56.400 0.006 0.000 0.814 501 E CB -0.185 29.521 29.700 0.010 0.000 0.752 501 E HN 0.266 nan 8.360 nan 0.000 0.466 502 E N 0.491 120.589 120.200 -0.171 0.000 2.285 502 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 502 E C 2.103 178.533 176.600 -0.284 0.000 0.997 502 E CA 0.364 56.630 56.400 -0.224 0.000 0.845 502 E CB 0.370 29.905 29.700 -0.274 0.000 0.782 502 E HN 0.117 nan 8.360 nan 0.000 0.491 503 V N 1.281 120.994 119.914 -0.335 0.000 2.591 503 V HA -0.159 3.960 4.120 -0.001 0.000 0.249 503 V C 2.405 178.428 176.094 -0.117 0.000 1.053 503 V CA 1.708 63.830 62.300 -0.297 0.000 1.068 503 V CB -0.438 31.254 31.823 -0.218 0.000 0.689 503 V HN 0.266 nan 8.190 nan 0.000 0.462 504 S N -0.098 115.565 115.700 -0.061 0.000 2.489 504 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 504 S C 1.726 176.307 174.600 -0.032 0.000 0.995 504 S CA 0.561 58.748 58.200 -0.022 0.000 0.934 504 S CB -0.276 62.920 63.200 -0.007 0.000 0.771 504 S HN 0.614 nan 8.310 nan 0.000 0.522 505 K N 1.071 121.434 120.400 -0.062 0.000 2.426 505 K HA 0.141 4.460 4.320 -0.001 0.000 0.193 505 K C 0.142 176.701 176.600 -0.068 0.000 1.028 505 K CA 0.313 56.565 56.287 -0.058 0.000 1.047 505 K CB 0.088 32.549 32.500 -0.066 0.000 0.821 505 K HN 0.345 nan 8.250 nan 0.000 0.513 506 D N 1.315 121.661 120.400 -0.090 0.000 2.456 506 D HA 0.100 4.739 4.640 -0.001 0.000 0.219 506 D C -2.110 174.151 176.300 -0.064 0.000 1.126 506 D CA -2.372 51.568 54.000 -0.099 0.000 0.890 506 D CB 1.491 42.194 40.800 -0.162 0.000 1.025 506 D HN -0.172 nan 8.370 nan 0.000 0.511 507 P HA -0.220 nan 4.420 nan 0.000 0.218 507 P C 1.154 178.443 177.300 -0.019 0.000 1.165 507 P CA 1.198 64.285 63.100 -0.022 0.000 0.922 507 P CB 0.365 32.052 31.700 -0.023 0.000 0.794 508 E N -0.824 119.352 120.200 -0.040 0.000 2.147 508 E HA -0.180 4.170 4.350 -0.001 0.000 0.199 508 E C 2.108 178.688 176.600 -0.033 0.000 1.005 508 E CA 1.161 57.536 56.400 -0.042 0.000 0.810 508 E CB -0.876 28.786 29.700 -0.063 0.000 0.736 508 E HN 0.346 nan 8.360 nan 0.000 0.460 509 L N 0.663 121.858 121.223 -0.046 0.000 2.102 509 L HA -0.079 4.260 4.340 -0.001 0.000 0.202 509 L C 2.563 179.553 176.870 0.201 0.000 1.076 509 L CA 1.076 55.922 54.840 0.009 0.000 0.761 509 L CB -0.533 41.435 42.059 -0.153 0.000 0.921 509 L HN 0.091 nan 8.230 nan 0.000 0.444 510 S N -0.355 115.438 115.700 0.155 0.000 2.420 510 S HA -0.186 4.283 4.470 -0.001 0.000 0.237 510 S C 1.890 176.627 174.600 0.229 0.000 1.023 510 S CA 0.853 59.191 58.200 0.230 0.000 0.991 510 S CB -0.361 62.899 63.200 0.101 0.000 0.792 510 S HN 0.276 nan 8.310 nan 0.000 0.488 511 K N 1.582 122.053 120.400 0.119 0.000 2.209 511 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 511 K C 1.990 178.606 176.600 0.027 0.000 1.048 511 K CA 1.214 57.538 56.287 0.062 0.000 0.940 511 K CB -0.446 32.067 32.500 0.021 0.000 0.729 511 K HN 0.686 nan 8.250 nan 0.000 0.451 512 Q N -0.446 119.342 119.800 -0.021 0.000 2.482 512 Q HA 0.076 4.415 4.340 -0.001 0.000 0.209 512 Q C -0.351 175.308 176.000 -0.568 0.000 0.961 512 Q CA 0.285 55.910 55.803 -0.298 0.000 0.945 512 Q CB 0.028 28.509 28.738 -0.429 0.000 1.012 512 Q HN 0.094 nan 8.270 nan 0.000 0.515 513 F N -0.305 119.689 119.950 0.073 0.000 2.577 513 F HA 0.271 4.797 4.527 -0.002 0.000 0.318 513 F C 0.669 176.497 175.800 0.046 0.000 1.065 513 F CA -1.318 56.723 58.000 0.069 0.000 0.929 513 F CB 1.324 40.373 39.000 0.082 0.000 1.237 513 F HN -0.165 nan 8.300 nan 0.000 0.468 514 S N 1.239 117.070 115.700 0.218 0.000 2.617 514 S HA 0.196 4.665 4.470 -0.001 0.000 0.255 514 S C 1.378 176.050 174.600 0.120 0.000 1.318 514 S CA -0.330 57.946 58.200 0.127 0.000 0.978 514 S CB 0.746 64.003 63.200 0.096 0.000 0.961 514 S HN 0.845 nan 8.310 nan 0.000 0.582 515 R N 0.780 121.324 120.500 0.074 0.000 2.075 515 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 515 R C 2.047 178.372 176.300 0.042 0.000 1.126 515 R CA 1.743 57.876 56.100 0.055 0.000 0.963 515 R CB -0.810 29.512 30.300 0.037 0.000 0.858 515 R HN 0.852 nan 8.270 nan 0.000 0.435 516 N N 0.211 118.935 118.700 0.039 0.000 2.069 516 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 516 N C 1.403 176.922 175.510 0.015 0.000 1.031 516 N CA 1.323 54.387 53.050 0.022 0.000 0.852 516 N CB -0.125 38.375 38.487 0.021 0.000 1.018 516 N HN 0.282 nan 8.380 nan 0.000 0.423 517 N N 1.058 119.784 118.700 0.044 0.000 2.120 517 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 517 N C 1.146 176.632 175.510 -0.040 0.000 1.024 517 N CA 1.056 54.111 53.050 0.008 0.000 0.852 517 N CB -0.489 38.059 38.487 0.102 0.000 1.003 517 N HN 0.295 nan 8.380 nan 0.000 0.424 518 N N 0.618 119.328 118.700 0.017 0.000 2.309 518 N HA -0.085 4.654 4.740 -0.001 0.000 0.182 518 N C 0.908 176.411 175.510 -0.012 0.000 1.018 518 N CA 0.761 53.812 53.050 0.001 0.000 0.876 518 N CB 0.061 38.574 38.487 0.043 0.000 0.972 518 N HN 0.163 nan 8.380 nan 0.000 0.434 519 D N 0.361 120.756 120.400 -0.007 0.000 2.117 519 D HA -0.093 4.547 4.640 -0.001 0.000 0.197 519 D C 1.901 178.186 176.300 -0.026 0.000 0.987 519 D CA 0.956 54.950 54.000 -0.010 0.000 0.829 519 D CB -0.032 40.765 40.800 -0.005 0.000 0.961 519 D HN 0.234 nan 8.370 nan 0.000 0.460 520 R N -0.093 120.379 120.500 -0.048 0.000 2.070 520 R HA -0.021 4.318 4.340 -0.001 0.000 0.233 520 R C 2.537 178.789 176.300 -0.081 0.000 1.137 520 R CA 1.122 57.177 56.100 -0.075 0.000 0.945 520 R CB -0.266 29.964 30.300 -0.116 0.000 0.845 520 R HN 0.220 nan 8.270 nan 0.000 0.430 521 M N 0.335 119.874 119.600 -0.102 0.000 2.202 521 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 521 M C 2.031 178.341 176.300 0.017 0.000 1.063 521 M CA 1.520 56.793 55.300 -0.044 0.000 1.097 521 M CB -0.240 32.331 32.600 -0.048 0.000 1.382 521 M HN -0.074 nan 8.290 nan 0.000 0.413 522 K N 0.383 120.781 120.400 -0.003 0.000 2.211 522 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 522 K C 1.299 177.906 176.600 0.012 0.000 1.047 522 K CA 0.989 57.279 56.287 0.005 0.000 0.935 522 K CB -0.210 32.289 32.500 -0.001 0.000 0.728 522 K HN 0.423 nan 8.250 nan 0.000 0.452 523 V N -3.545 116.374 119.914 0.009 0.000 3.039 523 V HA 0.458 4.577 4.120 -0.001 0.000 0.369 523 V C 0.776 176.888 176.094 0.031 0.000 1.344 523 V CA 0.041 62.350 62.300 0.015 0.000 1.270 523 V CB -0.257 31.569 31.823 0.005 0.000 1.284 523 V HN 0.300 nan 8.190 nan 0.000 0.518 524 G N 0.759 109.595 108.800 0.060 0.000 2.168 524 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.263 524 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.263 524 G C 0.166 175.122 174.900 0.094 0.000 0.977 524 G CA 0.711 45.880 45.100 0.115 0.000 0.659 524 G HN 0.661 nan 8.290 nan 0.000 0.533 525 K N 0.555 120.942 120.400 -0.022 0.000 2.156 525 K HA 0.694 5.013 4.320 -0.001 0.000 0.271 525 K C 0.658 177.011 176.600 -0.412 0.000 0.995 525 K CA -0.029 56.174 56.287 -0.140 0.000 0.890 525 K CB 1.642 34.078 32.500 -0.107 0.000 1.073 525 K HN 0.429 nan 8.250 nan 0.000 0.454 526 A N 4.254 126.658 122.820 -0.693 0.000 2.407 526 A HA 0.317 4.636 4.320 -0.001 0.000 0.248 526 A C -2.282 174.871 177.584 -0.718 0.000 1.082 526 A CA -1.300 49.935 52.037 -1.338 0.000 0.785 526 A CB -0.251 18.034 19.000 -1.191 0.000 1.020 526 A HN 0.409 nan 8.150 nan 0.000 0.489 527 P HA 0.110 nan 4.420 nan 0.000 0.268 527 P C -0.599 176.693 177.300 -0.013 0.000 1.205 527 P CA 0.083 63.017 63.100 -0.277 0.000 0.771 527 P CB 0.387 31.903 31.700 -0.306 0.000 0.858 528 K N 1.109 121.497 120.400 -0.019 0.000 2.295 528 K HA 0.263 4.583 4.320 -0.001 0.000 0.270 528 K C 0.963 177.543 176.600 -0.033 0.000 1.011 528 K CA -0.196 56.054 56.287 -0.062 0.000 0.953 528 K CB 0.160 32.630 32.500 -0.051 0.000 0.956 528 K HN 0.507 nan 8.250 nan 0.000 0.477 529 T N -0.368 114.010 114.554 -0.294 0.000 2.849 529 T HA 0.272 4.621 4.350 -0.001 0.000 0.276 529 T C 0.423 175.034 174.700 -0.147 0.000 0.971 529 T CA -0.940 60.923 62.100 -0.395 0.000 0.949 529 T CB 0.753 69.114 68.868 -0.844 0.000 1.093 529 T HN 0.446 nan 8.240 nan 0.000 0.545 530 R N 0.369 120.818 120.500 -0.086 0.000 2.774 530 R HA 0.226 4.565 4.340 -0.001 0.000 0.269 530 R C 1.995 178.253 176.300 -0.069 0.000 1.068 530 R CA 0.263 56.339 56.100 -0.040 0.000 1.180 530 R CB -0.022 30.271 30.300 -0.011 0.000 1.077 530 R HN 0.941 nan 8.270 nan 0.000 0.513 531 T N -1.423 113.104 114.554 -0.045 0.000 2.867 531 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 531 T C 1.615 176.286 174.700 -0.049 0.000 1.057 531 T CA 1.028 63.099 62.100 -0.048 0.000 1.136 531 T CB -0.105 68.743 68.868 -0.032 0.000 0.874 531 T HN 0.651 nan 8.240 nan 0.000 0.466 532 Q N 1.106 120.882 119.800 -0.040 0.000 2.488 532 Q HA -0.066 4.273 4.340 -0.001 0.000 0.211 532 Q C 0.606 176.577 176.000 -0.047 0.000 0.967 532 Q CA 1.093 56.874 55.803 -0.036 0.000 0.926 532 Q CB -0.202 28.522 28.738 -0.024 0.000 0.992 532 Q HN 0.504 nan 8.270 nan 0.000 0.506 533 D N 1.232 121.589 120.400 -0.072 0.000 2.433 533 D HA 0.109 4.748 4.640 -0.001 0.000 0.211 533 D C 0.868 177.094 176.300 -0.124 0.000 1.114 533 D CA 0.133 54.075 54.000 -0.097 0.000 0.837 533 D CB 1.067 41.793 40.800 -0.124 0.000 0.984 533 D HN 0.214 nan 8.370 nan 0.000 0.505 534 V N -1.169 118.678 119.914 -0.112 0.000 3.403 534 V HA 0.676 4.795 4.120 -0.001 0.000 0.305 534 V C 0.173 176.225 176.094 -0.070 0.000 1.060 534 V CA -0.586 61.649 62.300 -0.108 0.000 1.053 534 V CB 1.690 33.453 31.823 -0.099 0.000 1.198 534 V HN -0.043 nan 8.190 nan 0.000 0.447 535 S N 0.118 115.783 115.700 -0.058 0.000 2.652 535 S HA 0.625 5.094 4.470 -0.001 0.000 0.273 535 S C 0.125 174.706 174.600 -0.032 0.000 1.172 535 S CA 0.650 58.827 58.200 -0.038 0.000 1.009 535 S CB 0.480 63.661 63.200 -0.031 0.000 1.094 535 S HN 2.780 nan 8.310 nan 0.000 0.471 536 G N 5.100 113.884 108.800 -0.027 0.000 2.614 536 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.303 536 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.303 536 G C 0.381 175.266 174.900 -0.025 0.000 1.270 536 G CA 0.791 45.879 45.100 -0.022 0.000 0.988 536 G HN 0.804 nan 8.290 nan 0.000 0.551 537 K N 1.010 121.398 120.400 -0.020 0.000 2.504 537 K HA 0.121 4.440 4.320 -0.001 0.000 0.195 537 K C 1.466 178.050 176.600 -0.027 0.000 1.036 537 K CA 0.488 56.762 56.287 -0.021 0.000 0.984 537 K CB 0.077 32.569 32.500 -0.013 0.000 0.788 537 K HN 0.369 nan 8.250 nan 0.000 0.488 538 R N 0.775 121.257 120.500 -0.029 0.000 2.248 538 R HA 0.073 4.412 4.340 -0.001 0.000 0.337 538 R C 0.221 176.480 176.300 -0.068 0.000 1.106 538 R CA 0.261 56.339 56.100 -0.036 0.000 0.959 538 R CB 0.530 30.818 30.300 -0.019 0.000 1.075 538 R HN 0.199 nan 8.270 nan 0.000 0.480 539 T N -2.874 111.629 114.554 -0.085 0.000 3.003 539 T HA 0.044 4.394 4.350 -0.001 0.000 0.261 539 T C 0.791 175.378 174.700 -0.189 0.000 1.003 539 T CA -0.347 61.679 62.100 -0.123 0.000 0.917 539 T CB 0.410 69.223 68.868 -0.092 0.000 1.084 539 T HN 0.387 nan 8.240 nan 0.000 0.522 540 S N 0.647 116.247 115.700 -0.167 0.000 2.638 540 S HA 0.740 5.209 4.470 -0.001 0.000 0.298 540 S C -0.481 174.005 174.600 -0.191 0.000 1.111 540 S CA -0.921 57.159 58.200 -0.199 0.000 1.027 540 S CB 0.528 63.644 63.200 -0.140 0.000 1.064 540 S HN 0.140 nan 8.310 nan 0.000 0.525 541 F N 1.452 121.333 119.950 -0.114 0.000 2.563 541 F HA 0.255 4.782 4.527 -0.001 0.000 0.363 541 F C 1.201 177.024 175.800 0.040 0.000 1.123 541 F CA 0.394 58.372 58.000 -0.036 0.000 1.307 541 F CB 0.374 39.364 39.000 -0.017 0.000 1.115 541 F HN 0.597 nan 8.300 nan 0.000 0.592 542 E N 2.972 123.325 120.200 0.255 0.000 2.222 542 E HA 0.424 4.773 4.350 -0.001 0.000 0.267 542 E C -1.152 175.531 176.600 0.138 0.000 0.884 542 E CA -0.918 55.607 56.400 0.208 0.000 0.764 542 E CB 2.166 31.996 29.700 0.217 0.000 1.169 542 E HN 0.398 nan 8.360 nan 0.000 0.413 543 L N 2.679 124.000 121.223 0.163 0.000 2.367 543 L HA 0.228 4.568 4.340 -0.001 0.000 0.275 543 L C -0.150 176.761 176.870 0.068 0.000 1.129 543 L CA -0.139 54.744 54.840 0.072 0.000 0.839 543 L CB 0.055 42.135 42.059 0.035 0.000 1.133 543 L HN 0.506 nan 8.230 nan 0.000 0.453 544 H N 2.127 121.101 119.070 -0.159 0.000 2.505 544 H HA 0.343 4.898 4.556 -0.001 0.000 0.338 544 H C -1.008 174.273 175.328 -0.079 0.000 1.057 544 H CA -0.539 55.416 56.048 -0.154 0.000 1.202 544 H CB 0.762 30.349 29.762 -0.292 0.000 1.466 544 H HN 0.498 nan 8.280 nan 0.000 0.499 545 H N 3.556 122.285 119.070 -0.568 0.000 2.604 545 H HA 0.058 4.613 4.556 -0.001 0.000 0.306 545 H C 1.001 175.890 175.328 -0.730 0.000 1.075 545 H CA -0.155 55.566 56.048 -0.544 0.000 1.357 545 H CB 1.188 30.666 29.762 -0.472 0.000 1.426 545 H HN 0.809 nan 8.280 nan 0.000 0.470 546 E N 3.064 123.100 120.200 -0.272 0.000 2.204 546 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 546 E C -0.179 176.361 176.600 -0.099 0.000 0.989 546 E CA 0.888 57.201 56.400 -0.145 0.000 0.824 546 E CB 0.416 30.101 29.700 -0.026 0.000 0.756 546 E HN 0.459 nan 8.360 nan 0.000 0.477 547 K N 1.209 121.525 120.400 -0.140 0.000 2.471 547 K HA 0.316 4.635 4.320 -0.001 0.000 0.252 547 K C -2.659 173.810 176.600 -0.218 0.000 0.938 547 K CA -2.086 54.120 56.287 -0.135 0.000 0.796 547 K CB 2.301 34.734 32.500 -0.112 0.000 1.161 547 K HN -0.019 nan 8.250 nan 0.000 0.425 548 P HA 0.136 nan 4.420 nan 0.000 0.274 548 P C 0.779 177.942 177.300 -0.227 0.000 1.237 548 P CA -0.253 62.717 63.100 -0.216 0.000 0.793 548 P CB 0.834 32.453 31.700 -0.134 0.000 0.977 549 I N 0.585 121.001 120.570 -0.257 0.000 2.399 549 I HA -0.304 3.865 4.170 -0.001 0.000 0.254 549 I C 2.513 178.545 176.117 -0.142 0.000 1.146 549 I CA 2.014 63.184 61.300 -0.217 0.000 1.412 549 I CB -0.727 37.152 38.000 -0.202 0.000 1.076 549 I HN 0.435 nan 8.210 nan 0.000 0.432 550 S N 0.859 116.486 115.700 -0.120 0.000 2.348 550 S HA -0.260 4.209 4.470 -0.001 0.000 0.221 550 S C 1.623 176.177 174.600 -0.077 0.000 1.033 550 S CA 0.951 59.100 58.200 -0.085 0.000 1.010 550 S CB -0.619 62.537 63.200 -0.074 0.000 0.891 550 S HN 0.547 nan 8.310 nan 0.000 0.442 551 Q N 1.586 121.336 119.800 -0.084 0.000 2.247 551 Q HA 0.317 4.656 4.340 -0.001 0.000 0.234 551 Q C -0.490 175.464 176.000 -0.077 0.000 0.899 551 Q CA -0.166 55.596 55.803 -0.069 0.000 0.951 551 Q CB -0.768 27.933 28.738 -0.061 0.000 1.057 551 Q HN 0.677 nan 8.270 nan 0.000 0.444 552 N N -0.835 117.813 118.700 -0.086 0.000 2.708 552 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 552 N C 0.078 175.522 175.510 -0.111 0.000 1.123 552 N CA -0.030 52.969 53.050 -0.086 0.000 0.739 552 N CB -0.779 37.672 38.487 -0.059 0.000 1.113 552 N HN 0.464 nan 8.380 nan 0.000 0.561 553 G N 0.291 108.999 108.800 -0.153 0.000 2.365 553 G HA2 0.425 4.385 3.960 -0.001 0.000 0.249 553 G HA3 0.425 4.385 3.960 -0.001 0.000 0.249 553 G C 0.736 175.476 174.900 -0.267 0.000 1.288 553 G CA 0.192 45.170 45.100 -0.203 0.000 0.887 553 G HN 0.305 nan 8.290 nan 0.000 0.524 554 G N 0.823 109.489 108.800 -0.222 0.000 2.307 554 G HA2 0.244 4.203 3.960 -0.001 0.000 0.271 554 G HA3 0.244 4.203 3.960 -0.001 0.000 0.271 554 G C 1.078 175.734 174.900 -0.407 0.000 1.191 554 G CA 0.004 44.974 45.100 -0.217 0.000 1.024 554 G HN 0.879 nan 8.290 nan 0.000 0.441 555 V N 3.329 122.945 119.914 -0.496 0.000 2.913 555 V HA 0.038 4.157 4.120 -0.001 0.000 0.260 555 V C 0.628 176.251 176.094 -0.784 0.000 1.098 555 V CA 1.117 62.914 62.300 -0.839 0.000 1.121 555 V CB -0.443 30.917 31.823 -0.772 0.000 0.714 555 V HN 0.705 nan 8.190 nan 0.000 0.487 556 Y N -0.565 119.632 120.300 -0.171 0.000 2.750 556 Y HA 0.428 4.977 4.550 -0.001 0.000 0.247 556 Y C -0.192 175.640 175.900 -0.112 0.000 1.098 556 Y CA -1.396 56.595 58.100 -0.182 0.000 1.120 556 Y CB 0.235 38.675 38.460 -0.035 0.000 1.210 556 Y HN 0.277 nan 8.280 nan 0.000 0.601 557 D N 0.497 120.898 120.400 0.002 0.000 2.454 557 D HA 0.240 4.879 4.640 -0.001 0.000 0.225 557 D C 1.054 177.372 176.300 0.030 0.000 1.081 557 D CA -0.088 53.929 54.000 0.029 0.000 0.864 557 D CB 0.792 41.588 40.800 -0.008 0.000 1.040 557 D HN 0.231 nan 8.370 nan 0.000 0.517 558 M N 1.445 121.096 119.600 0.085 0.000 2.255 558 M HA -0.163 4.316 4.480 -0.001 0.000 0.259 558 M C 0.859 177.214 176.300 0.091 0.000 1.071 558 M CA 1.253 56.627 55.300 0.123 0.000 1.074 558 M CB 0.072 32.797 32.600 0.208 0.000 1.384 558 M HN 0.378 nan 8.290 nan 0.000 0.415 559 D N -0.263 120.179 120.400 0.069 0.000 2.312 559 D HA -0.086 4.553 4.640 -0.001 0.000 0.211 559 D C 1.007 177.328 176.300 0.034 0.000 0.964 559 D CA 0.955 54.988 54.000 0.054 0.000 0.877 559 D CB -0.348 40.478 40.800 0.044 0.000 0.924 559 D HN 0.348 nan 8.370 nan 0.000 0.515 560 N N 0.075 118.787 118.700 0.020 0.000 2.273 560 N HA 0.126 4.865 4.740 -0.001 0.000 0.231 560 N C -0.784 174.742 175.510 0.027 0.000 1.134 560 N CA -0.013 53.038 53.050 0.001 0.000 0.856 560 N CB 0.297 38.755 38.487 -0.048 0.000 1.068 560 N HN -0.008 nan 8.380 nan 0.000 0.510 561 I N 0.427 121.011 120.570 0.023 0.000 2.498 561 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 561 I C -0.438 175.681 176.117 0.004 0.000 1.032 561 I CA -0.815 60.475 61.300 -0.018 0.000 1.073 561 I CB 1.972 39.953 38.000 -0.031 0.000 1.251 561 I HN 0.056 nan 8.210 nan 0.000 0.426 562 S N 4.538 120.231 115.700 -0.012 0.000 2.651 562 S HA 0.755 5.225 4.470 -0.001 0.000 0.279 562 S C -1.135 173.450 174.600 -0.025 0.000 1.148 562 S CA -0.753 57.456 58.200 0.015 0.000 0.837 562 S CB 2.196 65.428 63.200 0.052 0.000 1.138 562 S HN 0.238 nan 8.310 nan 0.000 0.478 563 V N 1.880 121.768 119.914 -0.044 0.000 2.384 563 V HA 0.742 4.861 4.120 -0.001 0.000 0.287 563 V C -0.106 175.970 176.094 -0.030 0.000 1.020 563 V CA -0.341 61.931 62.300 -0.046 0.000 0.850 563 V CB 0.847 32.574 31.823 -0.160 0.000 0.987 563 V HN 1.071 nan 8.190 nan 0.000 0.436 564 V N 1.679 121.597 119.914 0.007 0.000 3.040 564 V HA 0.847 4.966 4.120 -0.001 0.000 0.312 564 V C 0.059 176.217 176.094 0.108 0.000 1.115 564 V CA -0.612 61.687 62.300 -0.003 0.000 0.998 564 V CB 2.014 33.715 31.823 -0.204 0.000 1.042 564 V HN 0.848 nan 8.190 nan 0.000 0.433 565 T N -0.511 114.087 114.554 0.074 0.000 2.904 565 T HA 0.486 4.835 4.350 -0.001 0.000 0.290 565 T C -1.774 172.889 174.700 -0.062 0.000 1.018 565 T CA -1.285 60.777 62.100 -0.064 0.000 1.075 565 T CB 1.205 70.006 68.868 -0.111 0.000 0.986 565 T HN 0.576 nan 8.240 nan 0.000 0.523 566 P HA -0.124 nan 4.420 nan 0.000 0.215 566 P C 1.682 178.972 177.300 -0.016 0.000 1.157 566 P CA 0.962 64.050 63.100 -0.021 0.000 0.874 566 P CB 0.078 31.741 31.700 -0.062 0.000 0.790 567 K N -0.392 119.978 120.400 -0.050 0.000 2.280 567 K HA -0.160 4.160 4.320 -0.001 0.000 0.202 567 K C 2.089 178.670 176.600 -0.032 0.000 1.047 567 K CA 1.157 57.421 56.287 -0.039 0.000 0.942 567 K CB -0.091 32.381 32.500 -0.047 0.000 0.739 567 K HN -0.079 nan 8.250 nan 0.000 0.457 568 R N -0.739 119.740 120.500 -0.035 0.000 2.105 568 R HA 0.014 4.353 4.340 -0.001 0.000 0.214 568 R C 2.067 178.333 176.300 -0.057 0.000 1.091 568 R CA 1.437 57.508 56.100 -0.048 0.000 1.007 568 R CB -0.637 29.629 30.300 -0.056 0.000 0.912 568 R HN 0.318 nan 8.270 nan 0.000 0.450 569 H N -0.385 118.574 119.070 -0.185 0.000 2.390 569 H HA -0.102 4.453 4.556 -0.001 0.000 0.298 569 H C 1.361 176.509 175.328 -0.301 0.000 1.106 569 H CA 1.372 57.235 56.048 -0.310 0.000 1.297 569 H CB 0.254 29.890 29.762 -0.210 0.000 1.375 569 H HN 0.130 nan 8.280 nan 0.000 0.509 570 I N 0.970 121.514 120.570 -0.043 0.000 2.315 570 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 570 I C 1.504 177.603 176.117 -0.029 0.000 1.117 570 I CA 1.243 62.519 61.300 -0.041 0.000 1.404 570 I CB -0.834 37.157 38.000 -0.015 0.000 1.071 570 I HN 0.333 nan 8.210 nan 0.000 0.419 571 D N 0.316 120.694 120.400 -0.038 0.000 2.347 571 D HA 0.017 4.656 4.640 -0.001 0.000 0.215 571 D C 2.222 178.503 176.300 -0.032 0.000 0.976 571 D CA 0.618 54.602 54.000 -0.026 0.000 0.884 571 D CB 0.409 41.193 40.800 -0.026 0.000 0.915 571 D HN 0.362 nan 8.370 nan 0.000 0.526 572 I N -0.573 119.949 120.570 -0.080 0.000 2.867 572 I HA -0.087 4.082 4.170 -0.001 0.000 0.265 572 I C 1.463 177.599 176.117 0.031 0.000 1.162 572 I CA 0.473 61.724 61.300 -0.081 0.000 1.471 572 I CB 0.004 37.863 38.000 -0.234 0.000 1.123 572 I HN -0.008 nan 8.210 nan 0.000 0.440 573 H N 0.651 119.715 119.070 -0.011 0.000 2.543 573 H HA 0.047 4.602 4.556 -0.001 0.000 0.269 573 H C 1.830 177.150 175.328 -0.014 0.000 1.005 573 H CA -0.007 56.032 56.048 -0.014 0.000 1.146 573 H CB 0.289 30.016 29.762 -0.059 0.000 1.353 573 H HN 0.330 nan 8.280 nan 0.000 0.595 574 R N -0.772 119.787 120.500 0.098 0.000 2.369 574 R HA 0.241 4.581 4.340 -0.001 0.000 0.210 574 R C 0.453 176.777 176.300 0.039 0.000 0.881 574 R CA 0.572 56.703 56.100 0.052 0.000 1.031 574 R CB 0.965 31.284 30.300 0.031 0.000 1.184 574 R HN 0.090 nan 8.270 nan 0.000 0.581 575 G N 2.068 110.893 108.800 0.042 0.000 2.604 575 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.225 575 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.225 575 G C -0.867 174.045 174.900 0.020 0.000 1.059 575 G CA -0.423 44.697 45.100 0.032 0.000 1.203 575 G HN 0.267 nan 8.290 nan 0.000 0.630 576 K N 0.000 120.410 120.400 0.017 0.000 2.780 576 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 576 K CA 0.000 56.290 56.287 0.004 0.000 0.838 576 K CB 0.000 32.505 32.500 0.009 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543