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_A 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 0.000 176.737 176.600 0.229 0.000 0.988 449 K CA 0.000 56.359 56.287 0.120 0.000 0.838 449 K CB 0.000 32.542 32.500 0.070 0.000 1.064 450 P HA 0.599 nan 4.420 nan 0.000 0.302 450 P C 0.200 177.672 177.300 0.288 0.000 1.301 450 P CA 0.173 63.409 63.100 0.227 0.000 0.745 450 P CB 0.801 32.569 31.700 0.113 0.000 1.331 451 G N -1.374 107.496 108.800 0.116 0.000 2.347 451 G HA2 0.291 4.253 3.960 0.003 0.000 0.321 451 G HA3 0.291 4.253 3.960 0.003 0.000 0.321 451 G C -1.484 173.348 174.900 -0.113 0.000 1.412 451 G CA -0.595 44.569 45.100 0.108 0.000 0.990 451 G HN 0.831 nan 8.290 nan 0.000 0.637 452 K N -0.510 119.890 120.400 -0.000 0.000 2.106 452 K HA 0.872 5.194 4.320 0.003 0.000 0.246 452 K C 0.115 176.778 176.600 0.106 0.000 0.987 452 K CA -0.215 56.070 56.287 -0.003 0.000 0.904 452 K CB 2.116 34.626 32.500 0.017 0.000 1.071 452 K HN 1.408 nan 8.250 nan 0.000 0.453 453 A N 0.846 123.793 122.820 0.211 0.000 2.312 453 A HA 0.521 4.843 4.320 0.003 0.000 0.326 453 A C -0.508 177.199 177.584 0.206 0.000 1.172 453 A CA -0.517 51.689 52.037 0.282 0.000 0.821 453 A CB 1.398 20.703 19.000 0.508 0.000 1.166 453 A HN 0.802 nan 8.150 nan 0.000 0.493 454 T N -0.170 114.481 114.554 0.161 0.000 2.883 454 T HA 0.814 5.166 4.350 0.003 0.000 0.296 454 T C -0.311 174.451 174.700 0.103 0.000 1.117 454 T CA 0.362 62.533 62.100 0.118 0.000 1.006 454 T CB 1.597 70.517 68.868 0.087 0.000 1.191 454 T HN 2.571 nan 8.240 nan 0.000 0.508 455 G N 1.637 110.488 108.800 0.086 0.000 2.321 455 G HA2 0.206 4.168 3.960 0.003 0.000 0.339 455 G HA3 0.206 4.168 3.960 0.003 0.000 0.339 455 G C -0.344 174.597 174.900 0.068 0.000 1.518 455 G CA -0.350 44.795 45.100 0.074 0.000 0.994 455 G HN 0.747 nan 8.290 nan 0.000 0.668 456 K N -0.119 120.314 120.400 0.055 0.000 2.367 456 K HA 0.381 4.703 4.320 0.003 0.000 0.195 456 K C 1.468 178.096 176.600 0.046 0.000 1.060 456 K CA 0.607 56.921 56.287 0.045 0.000 1.022 456 K CB 0.674 33.194 32.500 0.034 0.000 0.894 456 K HN 1.855 nan 8.250 nan 0.000 0.540 457 G N 2.475 111.310 108.800 0.057 0.000 2.801 457 G HA2 -0.263 3.699 3.960 0.003 0.000 0.244 457 G HA3 -0.263 3.699 3.960 0.003 0.000 0.244 457 G C -0.660 174.267 174.900 0.045 0.000 1.385 457 G CA -0.318 44.819 45.100 0.061 0.000 0.894 457 G HN 0.102 nan 8.290 nan 0.000 0.562 458 K N -0.073 120.354 120.400 0.045 0.000 2.395 458 K HA 0.611 4.933 4.320 0.003 0.000 0.245 458 K C -2.789 173.818 176.600 0.012 0.000 1.017 458 K CA -1.673 54.636 56.287 0.036 0.000 0.852 458 K CB 2.186 34.721 32.500 0.058 0.000 1.311 458 K HN 0.299 nan 8.250 nan 0.000 0.452 459 P HA 0.234 nan 4.420 nan 0.000 0.281 459 P C -0.915 176.383 177.300 -0.004 0.000 1.249 459 P CA -0.638 62.455 63.100 -0.013 0.000 0.810 459 P CB 0.989 32.686 31.700 -0.004 0.000 1.008 460 V N -0.896 118.996 119.914 -0.036 0.000 2.962 460 V HA 0.660 4.782 4.120 0.003 0.000 0.313 460 V C -0.108 175.983 176.094 -0.004 0.000 1.099 460 V CA -0.932 61.364 62.300 -0.007 0.000 0.971 460 V CB 1.749 33.519 31.823 -0.089 0.000 1.028 460 V HN 0.576 nan 8.190 nan 0.000 0.430 461 N N 2.072 120.795 118.700 0.039 0.000 2.592 461 N HA 0.205 4.947 4.740 0.003 0.000 0.290 461 N C 0.781 176.307 175.510 0.028 0.000 1.364 461 N CA 0.209 53.275 53.050 0.027 0.000 0.878 461 N CB -0.436 38.072 38.487 0.035 0.000 1.104 461 N HN 0.785 nan 8.380 nan 0.000 0.485 462 N N -1.215 117.500 118.700 0.024 0.000 2.336 462 N HA 0.001 4.743 4.740 0.003 0.000 0.189 462 N C -0.569 174.951 175.510 0.017 0.000 1.113 462 N CA 0.270 53.328 53.050 0.013 0.000 0.858 462 N CB 0.150 38.638 38.487 0.001 0.000 0.970 462 N HN 0.508 nan 8.380 nan 0.000 0.471 463 K N -0.015 120.413 120.400 0.048 0.000 3.239 463 K HA 0.063 4.385 4.320 0.003 0.000 0.204 463 K C -0.110 176.560 176.600 0.118 0.000 1.126 463 K CA -0.705 55.608 56.287 0.043 0.000 0.948 463 K CB 0.130 32.644 32.500 0.022 0.000 0.818 463 K HN -0.019 nan 8.250 nan 0.000 0.480 464 W N 1.559 122.825 121.300 -0.057 0.000 2.278 464 W HA -0.312 4.350 4.660 0.003 0.000 0.336 464 W C 0.855 177.363 176.519 -0.018 0.000 1.322 464 W CA 1.807 59.138 57.345 -0.023 0.000 1.217 464 W CB -0.557 28.902 29.460 -0.001 0.000 1.140 464 W HN 0.219 nan 8.180 nan 0.000 0.465 465 L N 1.420 122.509 121.223 -0.225 0.000 2.622 465 L HA -0.149 4.193 4.340 0.003 0.000 0.233 465 L C 2.275 179.058 176.870 -0.145 0.000 1.156 465 L CA 0.719 55.292 54.840 -0.446 0.000 0.866 465 L CB -1.203 40.452 42.059 -0.673 0.000 0.980 465 L HN 0.297 nan 8.230 nan 0.000 0.448 466 N N 2.170 120.836 118.700 -0.057 0.000 2.184 466 N HA -0.210 4.532 4.740 0.003 0.000 0.190 466 N C 0.916 176.429 175.510 0.005 0.000 1.011 466 N CA 1.868 54.914 53.050 -0.006 0.000 0.867 466 N CB 0.050 38.541 38.487 0.007 0.000 0.993 466 N HN 0.631 nan 8.380 nan 0.000 0.433 467 N N -0.501 118.194 118.700 -0.008 0.000 2.214 467 N HA 0.194 4.936 4.740 0.003 0.000 0.214 467 N C 0.823 176.328 175.510 -0.009 0.000 1.132 467 N CA 0.081 53.131 53.050 -0.000 0.000 0.856 467 N CB 0.257 38.749 38.487 0.008 0.000 1.020 467 N HN -0.007 nan 8.380 nan 0.000 0.509 468 A N 0.233 123.043 122.820 -0.016 0.000 2.272 468 A HA 0.105 4.427 4.320 0.003 0.000 0.213 468 A C 1.823 179.424 177.584 0.029 0.000 1.183 468 A CA 1.059 53.096 52.037 0.001 0.000 0.719 468 A CB -0.854 18.183 19.000 0.061 0.000 0.771 468 A HN 0.453 nan 8.150 nan 0.000 0.484 469 G N -1.630 107.181 108.800 0.019 0.000 3.277 469 G HA2 0.397 4.359 3.960 0.003 0.000 0.243 469 G HA3 0.397 4.359 3.960 0.003 0.000 0.243 469 G C 0.122 175.011 174.900 -0.019 0.000 1.107 469 G CA -0.165 44.934 45.100 -0.002 0.000 0.771 469 G HN 0.290 nan 8.290 nan 0.000 0.544 470 K N 0.959 121.348 120.400 -0.020 0.000 2.422 470 K HA 0.482 4.804 4.320 0.003 0.000 0.251 470 K C -0.036 176.548 176.600 -0.027 0.000 0.933 470 K CA -0.628 55.647 56.287 -0.021 0.000 0.798 470 K CB 2.221 34.716 32.500 -0.009 0.000 1.238 470 K HN -0.034 nan 8.250 nan 0.000 0.428 471 D N 0.281 120.663 120.400 -0.030 0.000 3.685 471 D HA -0.304 4.338 4.640 0.003 0.000 0.152 471 D C 0.451 176.720 176.300 -0.051 0.000 0.966 471 D CA 1.411 55.393 54.000 -0.029 0.000 1.085 471 D CB -0.448 40.346 40.800 -0.010 0.000 0.521 471 D HN 0.426 nan 8.370 nan 0.000 0.543 472 L N 1.900 123.105 121.223 -0.030 0.000 2.653 472 L HA 0.370 4.712 4.340 0.003 0.000 0.231 472 L C 1.544 178.392 176.870 -0.036 0.000 1.153 472 L CA 0.600 55.421 54.840 -0.032 0.000 0.933 472 L CB -0.365 41.715 42.059 0.036 0.000 1.175 472 L HN 0.711 nan 8.230 nan 0.000 0.473 473 G N -0.052 108.722 108.800 -0.043 0.000 2.593 473 G HA2 -0.242 3.720 3.960 0.003 0.000 0.237 473 G HA3 -0.242 3.720 3.960 0.003 0.000 0.237 473 G C -0.296 174.591 174.900 -0.021 0.000 1.312 473 G CA -0.352 44.722 45.100 -0.043 0.000 0.896 473 G HN 0.214 nan 8.290 nan 0.000 0.574 474 S N 2.996 118.662 115.700 -0.056 0.000 2.616 474 S HA 0.760 5.232 4.470 0.003 0.000 0.277 474 S C -1.842 172.823 174.600 0.108 0.000 1.234 474 S CA -0.348 57.844 58.200 -0.013 0.000 1.028 474 S CB 2.193 65.237 63.200 -0.259 0.000 0.988 474 S HN 0.808 nan 8.310 nan 0.000 0.522 475 P HA 0.337 nan 4.420 nan 0.000 0.284 475 P C -0.963 176.603 177.300 0.445 0.000 1.292 475 P CA -0.613 62.644 63.100 0.262 0.000 0.800 475 P CB 0.600 32.414 31.700 0.190 0.000 1.188 476 V N 1.745 121.828 119.914 0.282 0.000 2.488 476 V HA 0.164 4.286 4.120 0.003 0.000 0.277 476 V C -1.998 174.180 176.094 0.140 0.000 1.046 476 V CA -1.472 61.010 62.300 0.304 0.000 0.986 476 V CB 0.160 32.123 31.823 0.233 0.000 0.989 476 V HN 0.532 nan 8.190 nan 0.000 0.475 477 P HA 0.093 nan 4.420 nan 0.000 0.268 477 P C 0.151 177.396 177.300 -0.092 0.000 1.205 477 P CA -0.201 62.781 63.100 -0.196 0.000 0.771 477 P CB 0.559 31.957 31.700 -0.503 0.000 0.858 478 D N 3.519 123.879 120.400 -0.066 0.000 2.127 478 D HA -0.258 4.384 4.640 0.003 0.000 0.190 478 D C 1.384 177.657 176.300 -0.046 0.000 1.000 478 D CA 1.700 55.680 54.000 -0.033 0.000 0.839 478 D CB -0.689 40.095 40.800 -0.026 0.000 0.955 478 D HN 0.307 nan 8.370 nan 0.000 0.446 479 R N -0.215 120.238 120.500 -0.080 0.000 2.117 479 R HA -0.110 4.232 4.340 0.003 0.000 0.243 479 R C 2.255 178.504 176.300 -0.085 0.000 1.143 479 R CA 1.147 57.199 56.100 -0.081 0.000 0.968 479 R CB -0.395 29.843 30.300 -0.104 0.000 0.863 479 R HN 0.313 nan 8.270 nan 0.000 0.444 480 I N 0.531 121.031 120.570 -0.117 0.000 2.286 480 I HA -0.123 4.049 4.170 0.003 0.000 0.245 480 I C 2.514 178.622 176.117 -0.015 0.000 1.104 480 I CA 1.045 62.274 61.300 -0.119 0.000 1.397 480 I CB -1.327 36.545 38.000 -0.213 0.000 1.072 480 I HN 0.125 nan 8.210 nan 0.000 0.417 481 A N 1.421 124.258 122.820 0.028 0.000 1.972 481 A HA -0.208 4.114 4.320 0.003 0.000 0.219 481 A C 2.009 179.633 177.584 0.067 0.000 1.169 481 A CA 1.686 53.774 52.037 0.085 0.000 0.635 481 A CB -0.640 18.410 19.000 0.082 0.000 0.810 481 A HN 0.458 nan 8.150 nan 0.000 0.446 482 N N 0.379 119.095 118.700 0.027 0.000 2.142 482 N HA -0.121 4.621 4.740 0.003 0.000 0.186 482 N C 1.430 176.953 175.510 0.023 0.000 1.023 482 N CA 1.286 54.349 53.050 0.022 0.000 0.852 482 N CB -0.350 38.137 38.487 0.001 0.000 0.998 482 N HN 0.367 nan 8.380 nan 0.000 0.424 483 K N 0.900 121.304 120.400 0.006 0.000 2.209 483 K HA 0.022 4.344 4.320 0.003 0.000 0.204 483 K C 1.897 178.519 176.600 0.037 0.000 1.048 483 K CA 0.589 56.876 56.287 0.001 0.000 0.940 483 K CB -0.128 32.352 32.500 -0.032 0.000 0.729 483 K HN 0.302 nan 8.250 nan 0.000 0.451 484 L N -0.167 121.108 121.223 0.086 0.000 2.556 484 L HA 0.131 4.473 4.340 0.003 0.000 0.226 484 L C 1.224 178.226 176.870 0.220 0.000 1.089 484 L CA -0.278 54.678 54.840 0.193 0.000 0.864 484 L CB 0.061 42.277 42.059 0.261 0.000 1.067 484 L HN 0.043 nan 8.230 nan 0.000 0.477 485 R N 1.237 121.826 120.500 0.148 0.000 2.697 485 R HA -0.130 4.212 4.340 0.003 0.000 0.265 485 R C 0.234 176.589 176.300 0.091 0.000 1.009 485 R CA 0.601 56.777 56.100 0.126 0.000 1.099 485 R CB 0.230 30.579 30.300 0.081 0.000 0.965 485 R HN 0.161 nan 8.270 nan 0.000 0.428 486 D N 0.116 120.567 120.400 0.086 0.000 3.068 486 D HA -0.222 4.420 4.640 0.003 0.000 0.219 486 D C -0.072 176.233 176.300 0.008 0.000 1.175 486 D CA 1.420 55.446 54.000 0.044 0.000 0.942 486 D CB -0.452 40.362 40.800 0.023 0.000 1.127 486 D HN 0.418 nan 8.370 nan 0.000 0.404 487 K N 0.320 120.730 120.400 0.016 0.000 2.284 487 K HA 0.245 4.566 4.320 0.003 0.000 0.243 487 K C 0.328 176.785 176.600 -0.238 0.000 1.075 487 K CA 0.221 56.428 56.287 -0.134 0.000 0.868 487 K CB 0.453 32.845 32.500 -0.179 0.000 1.157 487 K HN -0.125 nan 8.250 nan 0.000 0.512 488 E N 0.524 120.408 120.200 -0.526 0.000 2.260 488 E HA 0.267 4.619 4.350 0.003 0.000 0.266 488 E C -1.485 174.675 176.600 -0.734 0.000 0.887 488 E CA -0.422 55.707 56.400 -0.451 0.000 0.777 488 E CB 0.633 30.182 29.700 -0.252 0.000 1.205 488 E HN 0.312 nan 8.360 nan 0.000 0.414 489 F N 2.873 122.676 119.950 -0.245 0.000 2.522 489 F HA 0.380 4.909 4.527 0.003 0.000 0.324 489 F C 1.577 177.287 175.800 -0.150 0.000 1.077 489 F CA -0.771 57.094 58.000 -0.225 0.000 0.944 489 F CB 1.286 40.076 39.000 -0.350 0.000 1.175 489 F HN 0.201 nan 8.300 nan 0.000 0.468 490 K N 0.880 121.384 120.400 0.174 0.000 1.974 490 K HA 0.060 4.382 4.320 0.003 0.000 0.211 490 K C 0.742 177.510 176.600 0.279 0.000 1.039 490 K CA 1.029 57.415 56.287 0.164 0.000 0.947 490 K CB -0.713 31.871 32.500 0.140 0.000 0.735 490 K HN 0.652 nan 8.250 nan 0.000 0.441 491 S N -1.046 114.853 115.700 0.332 0.000 2.798 491 S HA 0.353 4.825 4.470 0.003 0.000 0.312 491 S C 0.901 175.834 174.600 0.554 0.000 1.122 491 S CA -0.824 57.620 58.200 0.407 0.000 0.949 491 S CB 0.706 64.067 63.200 0.268 0.000 1.235 491 S HN 0.210 nan 8.310 nan 0.000 0.552 492 F N 1.009 121.145 119.950 0.310 0.000 2.293 492 F HA 0.047 4.576 4.527 0.002 0.000 0.297 492 F C 1.483 177.444 175.800 0.269 0.000 1.089 492 F CA 1.432 59.601 58.000 0.281 0.000 1.377 492 F CB -0.347 38.701 39.000 0.080 0.000 1.051 492 F HN 0.647 nan 8.300 nan 0.000 0.511 493 D N 0.255 120.797 120.400 0.236 0.000 2.104 493 D HA -0.246 4.396 4.640 0.003 0.000 0.194 493 D C 1.804 178.151 176.300 0.077 0.000 0.994 493 D CA 1.718 55.793 54.000 0.125 0.000 0.830 493 D CB -0.373 40.522 40.800 0.158 0.000 0.959 493 D HN 0.253 nan 8.370 nan 0.000 0.452 494 D N -0.797 119.703 120.400 0.166 0.000 2.158 494 D HA -0.202 4.440 4.640 0.003 0.000 0.197 494 D C 1.631 178.011 176.300 0.132 0.000 0.995 494 D CA 0.714 54.839 54.000 0.208 0.000 0.846 494 D CB -0.216 40.781 40.800 0.328 0.000 0.941 494 D HN 0.214 nan 8.370 nan 0.000 0.456 495 F N 0.942 120.727 119.950 -0.277 0.000 2.039 495 F HA -0.054 4.475 4.527 0.003 0.000 0.294 495 F C 2.594 178.092 175.800 -0.504 0.000 1.130 495 F CA 1.704 59.235 58.000 -0.782 0.000 1.189 495 F CB -0.364 38.084 39.000 -0.921 0.000 0.983 495 F HN -0.208 nan 8.300 nan 0.000 0.471 496 R N 0.682 120.911 120.500 -0.452 0.000 2.133 496 R HA -0.294 4.048 4.340 0.003 0.000 0.245 496 R C 2.206 178.462 176.300 -0.074 0.000 1.137 496 R CA 2.612 58.525 56.100 -0.311 0.000 0.947 496 R CB -0.389 29.835 30.300 -0.126 0.000 0.865 496 R HN 0.273 nan 8.270 nan 0.000 0.437 497 K N 0.054 120.465 120.400 0.018 0.000 2.044 497 K HA -0.207 4.115 4.320 0.003 0.000 0.210 497 K C 2.181 178.806 176.600 0.042 0.000 1.049 497 K CA 1.917 58.262 56.287 0.097 0.000 0.927 497 K CB -0.148 32.404 32.500 0.087 0.000 0.713 497 K HN -0.013 nan 8.250 nan 0.000 0.443 498 K N 0.372 120.745 120.400 -0.045 0.000 2.097 498 K HA -0.081 4.241 4.320 0.003 0.000 0.205 498 K C 1.733 178.221 176.600 -0.188 0.000 1.050 498 K CA 1.015 57.270 56.287 -0.052 0.000 0.938 498 K CB -0.382 32.179 32.500 0.101 0.000 0.718 498 K HN 0.090 nan 8.250 nan 0.000 0.442 499 F N -0.591 119.018 119.950 -0.569 0.000 2.046 499 F HA -0.200 4.329 4.527 0.003 0.000 0.297 499 F C 1.606 177.196 175.800 -0.350 0.000 1.123 499 F CA 1.925 59.524 58.000 -0.668 0.000 1.199 499 F CB -0.619 37.747 39.000 -1.057 0.000 0.972 499 F HN 0.123 nan 8.300 nan 0.000 0.474 500 W N 0.735 121.924 121.300 -0.185 0.000 2.363 500 W HA -0.127 4.535 4.660 0.003 0.000 0.296 500 W C 2.467 178.839 176.519 -0.244 0.000 1.212 500 W CA 1.032 58.241 57.345 -0.227 0.000 1.260 500 W CB -0.471 28.957 29.460 -0.052 0.000 1.131 500 W HN 0.098 nan 8.180 nan 0.000 0.530 501 E N 0.337 120.560 120.200 0.038 0.000 2.051 501 E HA -0.216 4.136 4.350 0.003 0.000 0.192 501 E C 2.099 178.646 176.600 -0.088 0.000 0.991 501 E CA 1.303 57.692 56.400 -0.018 0.000 0.799 501 E CB -0.146 29.547 29.700 -0.011 0.000 0.748 501 E HN 0.154 nan 8.360 nan 0.000 0.449 502 E N 0.308 120.410 120.200 -0.164 0.000 2.085 502 E HA -0.163 4.189 4.350 0.003 0.000 0.194 502 E C 2.282 178.741 176.600 -0.235 0.000 0.994 502 E CA 0.678 56.959 56.400 -0.199 0.000 0.801 502 E CB -0.309 29.245 29.700 -0.244 0.000 0.743 502 E HN 0.129 nan 8.360 nan 0.000 0.453 503 V N 1.829 121.548 119.914 -0.325 0.000 2.332 503 V HA -0.272 3.850 4.120 0.003 0.000 0.248 503 V C 2.559 178.586 176.094 -0.111 0.000 1.055 503 V CA 2.128 64.279 62.300 -0.249 0.000 1.038 503 V CB -0.740 30.992 31.823 -0.152 0.000 0.651 503 V HN 0.351 nan 8.190 nan 0.000 0.450 504 S N -0.881 114.766 115.700 -0.088 0.000 2.515 504 S HA -0.128 4.344 4.470 0.003 0.000 0.231 504 S C 1.720 176.293 174.600 -0.044 0.000 0.987 504 S CA 1.123 59.288 58.200 -0.058 0.000 0.936 504 S CB -0.283 62.880 63.200 -0.061 0.000 0.766 504 S HN 0.584 nan 8.310 nan 0.000 0.528 505 K N 1.043 121.405 120.400 -0.063 0.000 2.374 505 K HA 0.215 4.537 4.320 0.003 0.000 0.196 505 K C 0.011 176.578 176.600 -0.055 0.000 1.023 505 K CA 0.058 56.313 56.287 -0.052 0.000 1.103 505 K CB 0.288 32.754 32.500 -0.057 0.000 0.848 505 K HN 0.349 nan 8.250 nan 0.000 0.528 506 D N 0.699 121.059 120.400 -0.067 0.000 2.428 506 D HA 0.086 4.728 4.640 0.003 0.000 0.221 506 D C -2.069 174.211 176.300 -0.033 0.000 1.123 506 D CA -2.326 51.633 54.000 -0.068 0.000 0.869 506 D CB 1.473 42.204 40.800 -0.116 0.000 1.032 506 D HN -0.143 nan 8.370 nan 0.000 0.506 507 P HA -0.213 nan 4.420 nan 0.000 0.219 507 P C 1.021 178.322 177.300 0.002 0.000 1.161 507 P CA 1.221 64.317 63.100 -0.007 0.000 0.909 507 P CB 0.379 32.071 31.700 -0.014 0.000 0.793 508 E N -1.275 118.916 120.200 -0.015 0.000 2.274 508 E HA -0.042 4.310 4.350 0.003 0.000 0.194 508 E C 2.066 178.667 176.600 0.002 0.000 0.996 508 E CA 0.721 57.113 56.400 -0.013 0.000 0.840 508 E CB -0.414 29.266 29.700 -0.032 0.000 0.772 508 E HN 0.338 nan 8.360 nan 0.000 0.491 509 L N 0.615 121.842 121.223 0.006 0.000 2.130 509 L HA -0.081 4.261 4.340 0.003 0.000 0.200 509 L C 2.432 179.452 176.870 0.250 0.000 1.075 509 L CA 1.068 55.957 54.840 0.082 0.000 0.768 509 L CB -0.457 41.596 42.059 -0.009 0.000 0.933 509 L HN 0.063 nan 8.230 nan 0.000 0.451 510 S N -0.241 115.574 115.700 0.191 0.000 2.440 510 S HA -0.205 4.267 4.470 0.003 0.000 0.238 510 S C 1.748 176.484 174.600 0.228 0.000 1.010 510 S CA 0.999 59.352 58.200 0.254 0.000 0.972 510 S CB -0.423 62.842 63.200 0.108 0.000 0.774 510 S HN 0.353 nan 8.310 nan 0.000 0.501 511 K N 1.124 121.598 120.400 0.124 0.000 2.362 511 K HA -0.012 4.310 4.320 0.003 0.000 0.200 511 K C 1.909 178.528 176.600 0.033 0.000 1.046 511 K CA 1.053 57.381 56.287 0.068 0.000 0.952 511 K CB -0.116 32.403 32.500 0.030 0.000 0.753 511 K HN 0.612 nan 8.250 nan 0.000 0.466 512 Q N -0.481 119.311 119.800 -0.014 0.000 2.360 512 Q HA 0.103 4.445 4.340 0.003 0.000 0.202 512 Q C -0.494 175.259 176.000 -0.412 0.000 0.915 512 Q CA 0.130 55.795 55.803 -0.230 0.000 0.943 512 Q CB 0.315 28.844 28.738 -0.348 0.000 1.064 512 Q HN 0.087 nan 8.270 nan 0.000 0.511 513 F N 0.755 120.736 119.950 0.052 0.000 2.538 513 F HA 0.269 4.798 4.527 0.004 0.000 0.325 513 F C 0.666 176.483 175.800 0.029 0.000 1.066 513 F CA -1.356 56.670 58.000 0.044 0.000 0.946 513 F CB 1.384 40.409 39.000 0.042 0.000 1.199 513 F HN -0.171 nan 8.300 nan 0.000 0.473 514 S N 2.364 118.199 115.700 0.226 0.000 2.572 514 S HA 0.138 4.610 4.470 0.003 0.000 0.279 514 S C 1.468 176.133 174.600 0.108 0.000 1.341 514 S CA -0.711 57.565 58.200 0.125 0.000 1.043 514 S CB 1.069 64.329 63.200 0.101 0.000 0.887 514 S HN 0.769 nan 8.310 nan 0.000 0.516 515 R N 2.056 122.597 120.500 0.068 0.000 2.113 515 R HA -0.229 4.113 4.340 0.003 0.000 0.244 515 R C 1.875 178.194 176.300 0.031 0.000 1.142 515 R CA 2.468 58.595 56.100 0.046 0.000 0.953 515 R CB -1.518 28.800 30.300 0.031 0.000 0.860 515 R HN 0.904 nan 8.270 nan 0.000 0.438 516 N N 0.755 119.471 118.700 0.027 0.000 2.120 516 N HA -0.138 4.604 4.740 0.003 0.000 0.188 516 N C 1.465 176.973 175.510 -0.004 0.000 1.024 516 N CA 1.634 54.690 53.050 0.010 0.000 0.852 516 N CB -0.381 38.111 38.487 0.008 0.000 1.003 516 N HN 0.206 nan 8.380 nan 0.000 0.424 517 N N 0.499 119.210 118.700 0.019 0.000 2.149 517 N HA -0.102 4.640 4.740 0.003 0.000 0.188 517 N C 1.196 176.648 175.510 -0.097 0.000 1.019 517 N CA 0.901 53.938 53.050 -0.021 0.000 0.857 517 N CB -0.570 37.969 38.487 0.087 0.000 0.997 517 N HN 0.429 nan 8.380 nan 0.000 0.426 518 N N 0.393 119.074 118.700 -0.032 0.000 2.166 518 N HA -0.096 4.646 4.740 0.003 0.000 0.186 518 N C 0.881 176.355 175.510 -0.059 0.000 1.019 518 N CA 0.982 53.999 53.050 -0.054 0.000 0.856 518 N CB 0.022 38.519 38.487 0.017 0.000 0.993 518 N HN 0.166 nan 8.380 nan 0.000 0.426 519 D N 0.125 120.503 120.400 -0.037 0.000 2.178 519 D HA -0.082 4.560 4.640 0.003 0.000 0.201 519 D C 1.839 178.109 176.300 -0.050 0.000 0.980 519 D CA 0.811 54.791 54.000 -0.033 0.000 0.842 519 D CB 0.027 40.815 40.800 -0.020 0.000 0.948 519 D HN 0.261 nan 8.370 nan 0.000 0.472 520 R N -0.233 120.220 120.500 -0.077 0.000 2.057 520 R HA 0.066 4.408 4.340 0.003 0.000 0.229 520 R C 2.452 178.682 176.300 -0.117 0.000 1.136 520 R CA 0.911 56.951 56.100 -0.099 0.000 0.952 520 R CB -0.198 30.021 30.300 -0.136 0.000 0.848 520 R HN 0.197 nan 8.270 nan 0.000 0.430 521 M N 0.361 119.862 119.600 -0.166 0.000 2.279 521 M HA -0.150 4.332 4.480 0.003 0.000 0.264 521 M C 2.090 178.365 176.300 -0.042 0.000 1.062 521 M CA 1.413 56.635 55.300 -0.130 0.000 1.099 521 M CB -0.146 32.337 32.600 -0.195 0.000 1.394 521 M HN 0.001 nan 8.290 nan 0.000 0.426 522 K N 0.637 121.008 120.400 -0.048 0.000 2.360 522 K HA -0.081 4.241 4.320 0.003 0.000 0.201 522 K C 0.894 177.489 176.600 -0.009 0.000 1.046 522 K CA 0.885 57.157 56.287 -0.025 0.000 0.945 522 K CB 0.176 32.661 32.500 -0.025 0.000 0.750 522 K HN 0.378 nan 8.250 nan 0.000 0.464 523 V N -3.996 115.914 119.914 -0.007 0.000 2.854 523 V HA 0.477 4.599 4.120 0.003 0.000 0.366 523 V C 0.481 176.590 176.094 0.024 0.000 1.322 523 V CA -0.066 62.238 62.300 0.007 0.000 1.243 523 V CB 0.139 31.963 31.823 0.002 0.000 1.337 523 V HN 0.262 nan 8.190 nan 0.000 0.585 524 G N 0.610 109.437 108.800 0.046 0.000 2.179 524 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 524 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 524 G C 0.326 175.288 174.900 0.102 0.000 0.977 524 G CA 0.526 45.686 45.100 0.099 0.000 0.641 524 G HN 0.635 nan 8.290 nan 0.000 0.533 525 K N 0.852 121.252 120.400 0.001 0.000 2.237 525 K HA 0.604 4.926 4.320 0.003 0.000 0.270 525 K C 0.713 177.129 176.600 -0.308 0.000 1.015 525 K CA 0.181 56.421 56.287 -0.077 0.000 0.949 525 K CB 1.146 33.597 32.500 -0.081 0.000 0.976 525 K HN 0.469 nan 8.250 nan 0.000 0.472 526 A N 4.074 126.652 122.820 -0.404 0.000 2.354 526 A HA 0.369 4.690 4.320 0.003 0.000 0.269 526 A C -2.286 174.925 177.584 -0.621 0.000 1.109 526 A CA -1.487 50.011 52.037 -0.900 0.000 0.800 526 A CB 0.002 18.782 19.000 -0.367 0.000 1.045 526 A HN 0.377 nan 8.150 nan 0.000 0.489 527 P HA 0.189 nan 4.420 nan 0.000 0.272 527 P C -0.527 176.780 177.300 0.012 0.000 1.223 527 P CA -0.294 62.625 63.100 -0.301 0.000 0.784 527 P CB 0.471 31.976 31.700 -0.324 0.000 0.923 528 K N 1.006 121.426 120.400 0.034 0.000 2.185 528 K HA 0.338 4.659 4.320 0.003 0.000 0.271 528 K C 0.743 177.322 176.600 -0.035 0.000 1.013 528 K CA -0.086 56.182 56.287 -0.033 0.000 0.943 528 K CB 0.382 32.865 32.500 -0.029 0.000 0.998 528 K HN 0.551 nan 8.250 nan 0.000 0.468 529 T N -0.949 113.397 114.554 -0.346 0.000 2.884 529 T HA 0.441 4.793 4.350 0.003 0.000 0.277 529 T C 0.425 175.024 174.700 -0.169 0.000 0.976 529 T CA -0.792 61.000 62.100 -0.512 0.000 0.956 529 T CB 0.873 69.248 68.868 -0.822 0.000 1.113 529 T HN 0.408 nan 8.240 nan 0.000 0.554 530 R N 0.083 120.517 120.500 -0.110 0.000 2.641 530 R HA 0.263 4.605 4.340 0.003 0.000 0.269 530 R C 1.633 177.892 176.300 -0.068 0.000 1.074 530 R CA -0.322 55.751 56.100 -0.045 0.000 1.133 530 R CB -0.029 30.264 30.300 -0.011 0.000 1.029 530 R HN 0.735 nan 8.270 nan 0.000 0.488 531 T N 1.921 116.449 114.554 -0.043 0.000 2.685 531 T HA -0.240 4.112 4.350 0.003 0.000 0.268 531 T C 1.691 176.363 174.700 -0.047 0.000 1.034 531 T CA 2.098 64.171 62.100 -0.044 0.000 1.149 531 T CB -0.118 68.733 68.868 -0.028 0.000 0.860 531 T HN 0.665 nan 8.240 nan 0.000 0.449 532 Q N 0.578 120.355 119.800 -0.039 0.000 2.291 532 Q HA -0.055 4.286 4.340 0.003 0.000 0.205 532 Q C 0.979 176.950 176.000 -0.049 0.000 0.970 532 Q CA 1.196 56.978 55.803 -0.036 0.000 0.876 532 Q CB -0.041 28.682 28.738 -0.024 0.000 0.935 532 Q HN 0.364 nan 8.270 nan 0.000 0.455 533 D N 1.293 121.649 120.400 -0.074 0.000 2.339 533 D HA 0.058 4.700 4.640 0.003 0.000 0.217 533 D C 0.765 176.993 176.300 -0.120 0.000 1.050 533 D CA 0.147 54.088 54.000 -0.098 0.000 0.856 533 D CB 0.529 41.251 40.800 -0.130 0.000 0.922 533 D HN 0.277 nan 8.370 nan 0.000 0.518 534 V N -1.416 118.436 119.914 -0.103 0.000 3.441 534 V HA 0.547 4.669 4.120 0.003 0.000 0.300 534 V C 0.300 176.360 176.094 -0.057 0.000 1.062 534 V CA -0.597 61.647 62.300 -0.093 0.000 1.064 534 V CB 1.744 33.520 31.823 -0.079 0.000 1.197 534 V HN -0.060 nan 8.190 nan 0.000 0.451 535 S N 1.016 116.691 115.700 -0.042 0.000 2.383 535 S HA 0.623 5.095 4.470 0.003 0.000 0.196 535 S C 0.281 174.870 174.600 -0.018 0.000 1.364 535 S CA 0.658 58.844 58.200 -0.023 0.000 1.212 535 S CB -0.245 62.950 63.200 -0.010 0.000 1.171 535 S HN 2.657 nan 8.310 nan 0.000 0.456 536 G N 4.862 113.651 108.800 -0.019 0.000 2.591 536 G HA2 -0.319 3.643 3.960 0.003 0.000 0.298 536 G HA3 -0.319 3.643 3.960 0.003 0.000 0.298 536 G C 0.623 175.513 174.900 -0.016 0.000 1.195 536 G CA 0.605 45.696 45.100 -0.014 0.000 0.989 536 G HN 0.653 nan 8.290 nan 0.000 0.551 537 K N 0.983 121.377 120.400 -0.011 0.000 2.432 537 K HA 0.048 4.370 4.320 0.003 0.000 0.196 537 K C 0.988 177.581 176.600 -0.012 0.000 1.038 537 K CA 0.192 56.472 56.287 -0.011 0.000 0.986 537 K CB 0.035 32.532 32.500 -0.005 0.000 0.782 537 K HN 0.243 nan 8.250 nan 0.000 0.485 538 R N 1.699 122.194 120.500 -0.010 0.000 2.291 538 R HA 0.013 4.355 4.340 0.003 0.000 0.333 538 R C 0.759 177.037 176.300 -0.036 0.000 1.082 538 R CA 0.405 56.501 56.100 -0.007 0.000 0.948 538 R CB 0.420 30.725 30.300 0.010 0.000 1.009 538 R HN 0.163 nan 8.270 nan 0.000 0.460 539 T N -2.633 111.891 114.554 -0.050 0.000 3.043 539 T HA 0.152 4.504 4.350 0.003 0.000 0.272 539 T C 0.554 175.171 174.700 -0.139 0.000 0.990 539 T CA -0.335 61.709 62.100 -0.093 0.000 0.897 539 T CB 0.514 69.338 68.868 -0.074 0.000 1.111 539 T HN 0.190 nan 8.240 nan 0.000 0.529 540 S N 0.864 116.505 115.700 -0.098 0.000 2.713 540 S HA 0.706 5.177 4.470 0.003 0.000 0.283 540 S C -0.692 173.849 174.600 -0.098 0.000 1.161 540 S CA -0.658 57.485 58.200 -0.096 0.000 0.999 540 S CB 0.490 63.673 63.200 -0.028 0.000 1.039 540 S HN 0.282 nan 8.310 nan 0.000 0.548 541 F N 1.792 121.727 119.950 -0.025 0.000 2.412 541 F HA 0.299 4.828 4.527 0.003 0.000 0.348 541 F C 1.027 176.952 175.800 0.209 0.000 1.102 541 F CA -0.068 57.976 58.000 0.074 0.000 1.196 541 F CB 0.651 39.700 39.000 0.083 0.000 1.144 541 F HN 0.508 nan 8.300 nan 0.000 0.541 542 E N 3.310 123.738 120.200 0.379 0.000 2.244 542 E HA 0.522 4.874 4.350 0.003 0.000 0.266 542 E C -1.146 175.593 176.600 0.232 0.000 0.914 542 E CA -0.948 55.651 56.400 0.332 0.000 0.794 542 E CB 2.281 32.170 29.700 0.316 0.000 1.210 542 E HN 0.399 nan 8.360 nan 0.000 0.414 543 L N 1.775 123.136 121.223 0.229 0.000 2.334 543 L HA 0.446 4.788 4.340 0.003 0.000 0.277 543 L C -0.329 176.577 176.870 0.060 0.000 1.075 543 L CA -0.604 54.278 54.840 0.069 0.000 0.804 543 L CB 0.663 42.766 42.059 0.073 0.000 1.174 543 L HN 0.564 nan 8.230 nan 0.000 0.438 544 H N 0.729 119.674 119.070 -0.210 0.000 2.771 544 H HA 0.431 4.989 4.556 0.003 0.000 0.361 544 H C -1.300 173.871 175.328 -0.261 0.000 1.108 544 H CA -0.685 55.253 56.048 -0.184 0.000 1.201 544 H CB 1.128 30.707 29.762 -0.305 0.000 1.681 544 H HN 0.518 nan 8.280 nan 0.000 0.534 545 H N 2.891 121.552 119.070 -0.682 0.000 2.517 545 H HA 0.137 4.695 4.556 0.003 0.000 0.317 545 H C 1.065 175.929 175.328 -0.773 0.000 1.080 545 H CA -0.347 55.360 56.048 -0.569 0.000 1.301 545 H CB 1.486 30.978 29.762 -0.451 0.000 1.425 545 H HN 0.812 nan 8.280 nan 0.000 0.471 546 E N 2.128 122.151 120.200 -0.295 0.000 2.021 546 E HA -0.179 4.173 4.350 0.003 0.000 0.200 546 E C 0.030 176.594 176.600 -0.059 0.000 1.015 546 E CA 1.276 57.616 56.400 -0.100 0.000 0.824 546 E CB 0.298 29.990 29.700 -0.013 0.000 0.762 546 E HN 0.234 nan 8.360 nan 0.000 0.454 547 K N 1.175 121.537 120.400 -0.064 0.000 2.240 547 K HA 0.249 4.570 4.320 0.003 0.000 0.271 547 K C -2.310 174.229 176.600 -0.101 0.000 1.018 547 K CA -2.416 53.839 56.287 -0.054 0.000 0.874 547 K CB 1.553 34.028 32.500 -0.043 0.000 1.098 547 K HN 0.056 nan 8.250 nan 0.000 0.458 548 P HA -0.054 nan 4.420 nan 0.000 0.274 548 P C 0.441 177.626 177.300 -0.191 0.000 1.259 548 P CA -0.168 62.841 63.100 -0.153 0.000 0.813 548 P CB 0.572 32.214 31.700 -0.096 0.000 1.066 549 I N -0.360 120.071 120.570 -0.232 0.000 2.584 549 I HA -0.123 4.049 4.170 0.003 0.000 0.255 549 I C 2.375 178.408 176.117 -0.140 0.000 1.145 549 I CA 1.673 62.842 61.300 -0.219 0.000 1.462 549 I CB -2.388 35.461 38.000 -0.251 0.000 1.102 549 I HN 0.363 nan 8.210 nan 0.000 0.433 550 S N 0.680 116.310 115.700 -0.116 0.000 2.507 550 S HA -0.143 4.329 4.470 0.003 0.000 0.235 550 S C 1.448 176.008 174.600 -0.067 0.000 0.988 550 S CA 0.686 58.837 58.200 -0.081 0.000 0.944 550 S CB -0.475 62.684 63.200 -0.069 0.000 0.762 550 S HN 0.600 nan 8.310 nan 0.000 0.526 551 Q N 0.742 120.499 119.800 -0.072 0.000 2.201 551 Q HA 0.316 4.658 4.340 0.003 0.000 0.236 551 Q C -0.470 175.496 176.000 -0.057 0.000 0.857 551 Q CA -0.390 55.380 55.803 -0.054 0.000 1.025 551 Q CB 0.165 28.876 28.738 -0.044 0.000 1.124 551 Q HN 0.457 nan 8.270 nan 0.000 0.473 552 N N -0.780 117.879 118.700 -0.068 0.000 2.800 552 N HA -0.134 4.608 4.740 0.003 0.000 0.250 552 N C 0.089 175.554 175.510 -0.076 0.000 1.078 552 N CA 1.084 54.096 53.050 -0.064 0.000 0.804 552 N CB -1.445 37.016 38.487 -0.042 0.000 1.135 552 N HN 0.459 nan 8.380 nan 0.000 0.565 553 G N 0.284 109.024 108.800 -0.101 0.000 2.365 553 G HA2 0.449 4.411 3.960 0.003 0.000 0.249 553 G HA3 0.449 4.411 3.960 0.003 0.000 0.249 553 G C 0.806 175.619 174.900 -0.144 0.000 1.288 553 G CA 0.322 45.355 45.100 -0.111 0.000 0.887 553 G HN 0.354 nan 8.290 nan 0.000 0.524 554 G N 0.642 109.381 108.800 -0.102 0.000 2.299 554 G HA2 0.254 4.216 3.960 0.003 0.000 0.256 554 G HA3 0.254 4.216 3.960 0.003 0.000 0.256 554 G C 1.125 175.915 174.900 -0.183 0.000 1.259 554 G CA 0.122 45.159 45.100 -0.104 0.000 0.943 554 G HN 0.905 nan 8.290 nan 0.000 0.479 555 V N 3.343 123.066 119.914 -0.318 0.000 2.667 555 V HA -0.010 4.112 4.120 0.003 0.000 0.252 555 V C 1.018 176.806 176.094 -0.509 0.000 1.065 555 V CA 1.137 63.089 62.300 -0.580 0.000 1.083 555 V CB -0.417 30.924 31.823 -0.802 0.000 0.692 555 V HN 0.682 nan 8.190 nan 0.000 0.468 556 Y N -0.019 120.217 120.300 -0.107 0.000 2.734 556 Y HA 0.453 5.004 4.550 0.003 0.000 0.278 556 Y C 0.186 175.977 175.900 -0.180 0.000 1.108 556 Y CA -1.248 56.714 58.100 -0.230 0.000 1.211 556 Y CB 0.048 38.451 38.460 -0.095 0.000 1.182 556 Y HN 0.242 nan 8.280 nan 0.000 0.547 557 D N 0.633 121.016 120.400 -0.029 0.000 2.479 557 D HA 0.158 4.800 4.640 0.003 0.000 0.218 557 D C 1.083 177.370 176.300 -0.023 0.000 1.131 557 D CA 0.049 54.048 54.000 -0.002 0.000 0.916 557 D CB 0.488 41.285 40.800 -0.006 0.000 1.022 557 D HN 0.274 nan 8.370 nan 0.000 0.515 558 M N 1.337 120.943 119.600 0.010 0.000 2.255 558 M HA -0.189 4.293 4.480 0.003 0.000 0.259 558 M C 0.654 176.974 176.300 0.033 0.000 1.071 558 M CA 1.503 56.831 55.300 0.046 0.000 1.074 558 M CB -0.084 32.610 32.600 0.156 0.000 1.384 558 M HN 0.268 nan 8.290 nan 0.000 0.415 559 D N -0.333 120.085 120.400 0.030 0.000 2.363 559 D HA -0.077 4.565 4.640 0.003 0.000 0.220 559 D C 1.273 177.576 176.300 0.003 0.000 0.994 559 D CA 0.575 54.590 54.000 0.025 0.000 0.890 559 D CB -0.132 40.684 40.800 0.028 0.000 0.906 559 D HN 0.250 nan 8.370 nan 0.000 0.530 560 N N -0.013 118.676 118.700 -0.018 0.000 2.203 560 N HA 0.164 4.906 4.740 0.003 0.000 0.207 560 N C -0.831 174.623 175.510 -0.094 0.000 1.130 560 N CA 0.028 53.056 53.050 -0.038 0.000 0.861 560 N CB 0.414 38.882 38.487 -0.031 0.000 1.005 560 N HN 0.027 nan 8.380 nan 0.000 0.507 561 I N 0.451 120.958 120.570 -0.105 0.000 2.545 561 I HA 0.368 4.540 4.170 0.003 0.000 0.292 561 I C -0.515 175.538 176.117 -0.107 0.000 1.040 561 I CA -0.721 60.463 61.300 -0.193 0.000 1.068 561 I CB 1.985 39.846 38.000 -0.231 0.000 1.251 561 I HN 0.039 nan 8.210 nan 0.000 0.424 562 S N 4.301 119.936 115.700 -0.109 0.000 2.638 562 S HA 0.697 5.169 4.470 0.003 0.000 0.274 562 S C -1.120 173.431 174.600 -0.081 0.000 1.157 562 S CA -0.805 57.370 58.200 -0.043 0.000 0.826 562 S CB 2.054 65.262 63.200 0.013 0.000 1.139 562 S HN 0.211 nan 8.310 nan 0.000 0.474 563 V N 1.811 121.680 119.914 -0.075 0.000 2.394 563 V HA 0.733 4.855 4.120 0.003 0.000 0.282 563 V C -0.080 175.985 176.094 -0.048 0.000 1.031 563 V CA -0.347 61.906 62.300 -0.078 0.000 0.881 563 V CB 0.837 32.543 31.823 -0.196 0.000 0.982 563 V HN 1.048 nan 8.190 nan 0.000 0.451 564 V N 1.684 121.598 119.914 0.001 0.000 3.040 564 V HA 0.833 4.955 4.120 0.003 0.000 0.312 564 V C 0.039 176.188 176.094 0.091 0.000 1.115 564 V CA -0.597 61.688 62.300 -0.025 0.000 0.998 564 V CB 1.962 33.637 31.823 -0.246 0.000 1.042 564 V HN 0.855 nan 8.190 nan 0.000 0.433 565 T N -0.091 114.496 114.554 0.056 0.000 2.904 565 T HA 0.483 4.835 4.350 0.003 0.000 0.290 565 T C -1.737 172.948 174.700 -0.024 0.000 1.018 565 T CA -1.228 60.846 62.100 -0.043 0.000 1.075 565 T CB 1.191 70.002 68.868 -0.094 0.000 0.986 565 T HN 0.585 nan 8.240 nan 0.000 0.523 566 P HA -0.100 nan 4.420 nan 0.000 0.215 566 P C 1.610 178.929 177.300 0.032 0.000 1.157 566 P CA 1.119 64.243 63.100 0.042 0.000 0.868 566 P CB 0.058 31.756 31.700 -0.003 0.000 0.788 567 K N -0.307 120.082 120.400 -0.017 0.000 2.044 567 K HA -0.257 4.065 4.320 0.003 0.000 0.210 567 K C 2.333 178.926 176.600 -0.013 0.000 1.049 567 K CA 1.669 57.945 56.287 -0.017 0.000 0.927 567 K CB -0.212 32.267 32.500 -0.034 0.000 0.713 567 K HN -0.190 nan 8.250 nan 0.000 0.443 568 R N 0.203 120.689 120.500 -0.024 0.000 2.075 568 R HA -0.101 4.241 4.340 0.003 0.000 0.232 568 R C 2.015 178.281 176.300 -0.057 0.000 1.126 568 R CA 2.038 58.110 56.100 -0.047 0.000 0.963 568 R CB -0.909 29.352 30.300 -0.065 0.000 0.858 568 R HN 0.481 nan 8.270 nan 0.000 0.435 569 H N -0.979 117.990 119.070 -0.168 0.000 2.353 569 H HA -0.136 4.422 4.556 0.003 0.000 0.298 569 H C 1.561 176.719 175.328 -0.283 0.000 1.103 569 H CA 1.556 57.431 56.048 -0.288 0.000 1.293 569 H CB 0.100 29.773 29.762 -0.147 0.000 1.372 569 H HN 0.139 nan 8.280 nan 0.000 0.501 570 I N 0.980 121.563 120.570 0.021 0.000 2.286 570 I HA -0.264 3.908 4.170 0.003 0.000 0.248 570 I C 1.971 178.090 176.117 0.002 0.000 1.115 570 I CA 1.269 62.586 61.300 0.029 0.000 1.392 570 I CB -0.401 37.618 38.000 0.032 0.000 1.065 570 I HN 0.330 nan 8.210 nan 0.000 0.418 571 D N 0.311 120.695 120.400 -0.027 0.000 2.097 571 D HA -0.106 4.536 4.640 0.003 0.000 0.197 571 D C 2.403 178.674 176.300 -0.048 0.000 0.984 571 D CA 1.307 55.291 54.000 -0.028 0.000 0.826 571 D CB -0.201 40.579 40.800 -0.033 0.000 0.973 571 D HN 0.301 nan 8.370 nan 0.000 0.460 572 I N 1.022 121.518 120.570 -0.123 0.000 2.248 572 I HA -0.280 3.892 4.170 0.003 0.000 0.248 572 I C 2.241 178.306 176.117 -0.087 0.000 1.107 572 I CA 1.118 62.321 61.300 -0.162 0.000 1.373 572 I CB -0.263 37.534 38.000 -0.339 0.000 1.055 572 I HN 0.106 nan 8.210 nan 0.000 0.418 573 H N 0.531 119.603 119.070 0.003 0.000 2.436 573 H HA 0.025 4.583 4.556 0.003 0.000 0.294 573 H C 2.188 177.514 175.328 -0.004 0.000 1.048 573 H CA 0.948 56.995 56.048 -0.001 0.000 1.353 573 H CB -0.159 29.577 29.762 -0.043 0.000 1.414 573 H HN 0.278 nan 8.280 nan 0.000 0.536 574 R N -0.301 120.259 120.500 0.101 0.000 2.280 574 R HA 0.012 4.354 4.340 0.003 0.000 0.207 574 R C 1.282 177.604 176.300 0.036 0.000 1.043 574 R CA 0.659 56.791 56.100 0.054 0.000 1.006 574 R CB 0.386 30.705 30.300 0.032 0.000 0.885 574 R HN 0.493 nan 8.270 nan 0.000 0.467 575 G N 0.043 108.865 108.800 0.035 0.000 2.259 575 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 575 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 575 G C 0.034 174.940 174.900 0.010 0.000 1.001 575 G CA -0.371 44.743 45.100 0.025 0.000 0.627 575 G HN 0.052 nan 8.290 nan 0.000 0.501 576 K N 0.000 120.401 120.400 0.002 0.000 2.780 576 K HA 0.000 4.322 4.320 0.003 0.000 0.191 576 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 576 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543