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 1pdg_1_B DATA FIRST_RESID 7 DATA SEQUENCE IAEPAMIAEc KTRTEVFEIS XXXXXXXXXX XLVWPPCVEV QRcSGCcNNR DATA SEQUENCE NVQcRPTQVQ LRPVQVRKIE IVRKKPIFKK ATVTLEDHLA cKcE 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.117 176.117 -0.000 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 8 A N 2.408 125.227 122.820 -0.001 0.000 2.354 8 A HA 0.591 4.910 4.320 -0.000 0.000 0.281 8 A C -0.379 177.205 177.584 -0.001 0.000 1.174 8 A CA 0.005 52.042 52.037 -0.001 0.000 0.828 8 A CB -0.358 18.641 19.000 -0.001 0.000 1.099 8 A HN 0.485 nan 8.150 nan 0.000 0.516 9 E N 3.267 123.467 120.200 -0.001 0.000 2.283 9 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 9 E C -2.180 174.420 176.600 -0.001 0.000 1.045 9 E CA -1.659 54.740 56.400 -0.001 0.000 0.884 9 E CB -0.121 29.579 29.700 -0.001 0.000 1.106 9 E HN 0.574 nan 8.360 nan 0.000 0.408 10 P HA 0.244 nan 4.420 nan 0.000 0.274 10 P C -1.049 176.250 177.300 -0.002 0.000 1.237 10 P CA -0.637 62.462 63.100 -0.002 0.000 0.793 10 P CB 0.804 32.503 31.700 -0.002 0.000 0.977 11 A N 1.913 124.732 122.820 -0.002 0.000 2.340 11 A HA 0.548 4.868 4.320 -0.000 0.000 0.268 11 A C -0.117 177.465 177.584 -0.003 0.000 1.100 11 A CA -0.255 51.780 52.037 -0.003 0.000 0.803 11 A CB 0.025 19.023 19.000 -0.003 0.000 1.043 11 A HN 0.556 nan 8.150 nan 0.000 0.488 12 M N 2.314 121.912 119.600 -0.004 0.000 2.259 12 M HA 0.438 4.917 4.480 -0.000 0.000 0.304 12 M C -0.599 175.698 176.300 -0.005 0.000 1.019 12 M CA -1.331 53.967 55.300 -0.004 0.000 0.922 12 M CB 1.100 33.698 32.600 -0.004 0.000 1.600 12 M HN 0.686 nan 8.290 nan 0.000 0.433 13 I N 3.626 124.193 120.570 -0.006 0.000 2.993 13 I HA 0.155 4.325 4.170 -0.000 0.000 0.301 13 I C 0.162 176.275 176.117 -0.008 0.000 1.229 13 I CA 0.808 62.104 61.300 -0.007 0.000 1.435 13 I CB 0.795 38.791 38.000 -0.007 0.000 1.328 13 I HN 0.846 nan 8.210 nan 0.000 0.584 14 A N 7.689 130.503 122.820 -0.010 0.000 2.990 14 A HA 0.131 4.451 4.320 -0.000 0.000 0.282 14 A C 0.535 178.111 177.584 -0.013 0.000 1.688 14 A CA -0.452 51.578 52.037 -0.011 0.000 1.391 14 A CB -0.757 18.236 19.000 -0.013 0.000 1.112 14 A HN 0.756 nan 8.150 nan 0.000 0.588 15 E N 1.267 121.461 120.200 -0.011 0.000 2.653 15 E HA -0.117 4.233 4.350 -0.000 0.000 0.264 15 E C -0.199 176.392 176.600 -0.015 0.000 0.949 15 E CA 0.274 56.667 56.400 -0.011 0.000 0.953 15 E CB 0.397 30.092 29.700 -0.009 0.000 0.925 15 E HN 0.649 nan 8.360 nan 0.000 0.475 16 c N 6.940 125.530 118.600 -0.017 0.000 2.416 16 c HA 0.411 4.980 4.570 -0.000 0.000 0.355 16 c C -0.395 173.682 174.090 -0.021 0.000 1.211 16 c CA -0.325 55.991 56.329 -0.022 0.000 1.699 16 c CB -1.645 40.850 42.510 -0.024 0.000 2.310 16 c HN 0.666 nan 8.230 nan 0.000 0.539 17 K N 2.913 123.298 120.400 -0.024 0.000 2.234 17 K HA 0.544 4.863 4.320 -0.000 0.000 0.263 17 K C -0.452 176.133 176.600 -0.025 0.000 1.006 17 K CA -0.550 55.726 56.287 -0.019 0.000 0.854 17 K CB -0.193 32.301 32.500 -0.010 0.000 1.497 17 K HN 0.200 nan 8.250 nan 0.000 0.417 18 T N 1.095 115.642 114.554 -0.012 0.000 2.814 18 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 18 T C -0.712 173.983 174.700 -0.009 0.000 0.956 18 T CA -0.199 61.898 62.100 -0.006 0.000 1.123 18 T CB -0.127 68.751 68.868 0.016 0.000 0.902 18 T HN 0.332 nan 8.240 nan 0.000 0.528 19 R N 2.264 122.755 120.500 -0.015 0.000 2.837 19 R HA 0.451 4.791 4.340 -0.000 0.000 0.271 19 R C -0.528 175.772 176.300 -0.000 0.000 0.993 19 R CA -0.788 55.306 56.100 -0.009 0.000 0.931 19 R CB 1.958 32.246 30.300 -0.018 0.000 1.206 19 R HN 0.515 nan 8.270 nan 0.000 0.474 20 T N 1.921 116.479 114.554 0.006 0.000 2.889 20 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 20 T C -0.329 174.381 174.700 0.017 0.000 0.995 20 T CA -0.506 61.603 62.100 0.016 0.000 1.092 20 T CB 0.977 69.855 68.868 0.016 0.000 0.954 20 T HN 0.326 nan 8.240 nan 0.000 0.506 21 E N 1.256 121.474 120.200 0.030 0.000 2.312 21 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 21 E C -1.193 175.446 176.600 0.065 0.000 0.894 21 E CA -0.906 55.517 56.400 0.038 0.000 0.773 21 E CB 2.625 32.346 29.700 0.036 0.000 1.241 21 E HN 0.237 nan 8.360 nan 0.000 0.432 22 V N 2.893 122.846 119.914 0.065 0.000 2.328 22 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 22 V C -0.677 175.495 176.094 0.129 0.000 1.021 22 V CA -0.614 61.728 62.300 0.071 0.000 0.838 22 V CB 0.205 32.041 31.823 0.022 0.000 0.999 22 V HN 0.516 nan 8.190 nan 0.000 0.447 23 F N 4.730 124.664 119.950 -0.027 0.000 2.313 23 F HA 0.628 5.155 4.527 -0.000 0.000 0.369 23 F C 0.240 176.018 175.800 -0.038 0.000 1.109 23 F CA -1.034 56.952 58.000 -0.024 0.000 1.132 23 F CB 0.788 39.780 39.000 -0.014 0.000 1.291 23 F HN 0.509 nan 8.300 nan 0.000 0.496 24 E N 5.389 125.461 120.200 -0.213 0.000 2.376 24 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 24 E C -0.449 175.843 176.600 -0.514 0.000 1.009 24 E CA 0.141 56.349 56.400 -0.319 0.000 0.902 24 E CB 0.515 30.142 29.700 -0.122 0.000 0.972 24 E HN 0.636 nan 8.360 nan 0.000 0.439 25 I N 2.423 122.687 120.570 -0.510 0.000 2.499 25 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 25 I C 0.412 176.430 176.117 -0.164 0.000 0.992 25 I CA -0.525 60.532 61.300 -0.406 0.000 1.297 25 I CB 1.409 39.186 38.000 -0.371 0.000 1.410 25 I HN 0.436 nan 8.210 nan 0.000 0.507 39 V N 0.290 120.235 119.914 0.053 0.000 3.485 39 V HA 0.710 4.829 4.120 -0.000 0.000 0.293 39 V C -1.297 174.893 176.094 0.160 0.000 1.253 39 V CA -0.556 61.782 62.300 0.063 0.000 0.991 39 V CB 1.607 33.422 31.823 -0.012 0.000 1.252 39 V HN 0.962 nan 8.190 nan 0.000 0.473 40 W N 1.359 122.638 121.300 -0.034 0.000 4.490 40 W HA 0.385 5.044 4.660 -0.000 0.000 0.263 40 W C -2.984 173.513 176.519 -0.036 0.000 1.302 40 W CA -0.515 56.808 57.345 -0.036 0.000 1.478 40 W CB 0.782 30.222 29.460 -0.033 0.000 0.995 40 W HN 0.428 nan 8.180 nan 0.000 0.439 41 P HA 0.186 nan 4.420 nan 0.000 0.276 41 P C -2.285 174.699 177.300 -0.527 0.000 1.235 41 P CA -0.489 62.100 63.100 -0.853 0.000 0.772 41 P CB 1.829 33.161 31.700 -0.613 0.000 0.871 42 P HA -0.167 nan 4.420 nan 0.000 0.203 42 P C 0.376 177.467 177.300 -0.349 0.000 0.967 42 P CA 1.150 64.053 63.100 -0.330 0.000 0.946 42 P CB -0.365 31.174 31.700 -0.268 0.000 0.690 43 C N -1.666 117.434 119.300 -0.333 0.000 2.560 43 C HA 0.673 5.133 4.460 -0.000 0.000 0.334 43 C C 0.494 175.299 174.990 -0.308 0.000 1.404 43 C CA -0.545 58.270 59.018 -0.338 0.000 2.410 43 C CB 0.101 27.719 27.740 -0.204 0.000 2.268 43 C HN 0.232 nan 8.230 nan 0.000 0.673 44 V N -0.420 119.366 119.914 -0.212 0.000 3.236 44 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 44 V C -1.296 174.814 176.094 0.027 0.000 1.491 44 V CA -0.353 61.883 62.300 -0.107 0.000 1.037 44 V CB 2.182 33.917 31.823 -0.146 0.000 1.160 44 V HN 1.024 nan 8.190 nan 0.000 0.453 45 E N 1.953 122.172 120.200 0.032 0.000 2.223 45 E HA 0.533 4.883 4.350 -0.000 0.000 0.282 45 E C -0.912 175.743 176.600 0.091 0.000 1.046 45 E CA 0.009 56.444 56.400 0.057 0.000 0.857 45 E CB 1.877 31.592 29.700 0.024 0.000 1.055 45 E HN 0.567 nan 8.360 nan 0.000 0.409 46 V N 2.720 122.697 119.914 0.105 0.000 2.888 46 V HA 0.242 4.362 4.120 -0.000 0.000 0.309 46 V C -1.024 175.106 176.094 0.061 0.000 1.114 46 V CA -0.710 61.638 62.300 0.080 0.000 0.940 46 V CB 2.054 33.921 31.823 0.072 0.000 1.021 46 V HN 0.682 nan 8.190 nan 0.000 0.426 47 Q N 4.139 123.976 119.800 0.061 0.000 2.394 47 Q HA 0.615 4.955 4.340 -0.000 0.000 0.248 47 Q C -0.764 175.333 176.000 0.161 0.000 0.992 47 Q CA -0.259 55.592 55.803 0.080 0.000 0.888 47 Q CB 0.806 29.587 28.738 0.071 0.000 1.257 47 Q HN 0.672 nan 8.270 nan 0.000 0.462 48 R N 0.523 121.059 120.500 0.061 0.000 2.644 48 R HA 0.217 4.556 4.340 -0.000 0.000 0.257 48 R C -1.541 174.593 176.300 -0.276 0.000 1.082 48 R CA -0.589 55.407 56.100 -0.172 0.000 0.927 48 R CB 0.666 30.896 30.300 -0.117 0.000 1.258 48 R HN 0.727 nan 8.270 nan 0.000 0.459 49 c N 1.626 119.919 118.600 -0.512 0.000 2.632 49 c HA 0.510 5.080 4.570 -0.000 0.000 0.415 49 c C 0.560 174.535 174.090 -0.193 0.000 1.332 49 c CA 0.021 56.194 56.329 -0.259 0.000 1.874 49 c CB -0.162 42.201 42.510 -0.246 0.000 2.596 49 c HN 0.584 nan 8.230 nan 0.000 0.590 50 S N 1.293 116.925 115.700 -0.113 0.000 2.540 50 S HA 0.929 5.399 4.470 -0.000 0.000 0.275 50 S C -0.102 174.466 174.600 -0.055 0.000 1.123 50 S CA -0.013 58.142 58.200 -0.076 0.000 0.907 50 S CB 1.989 65.155 63.200 -0.058 0.000 1.081 50 S HN 1.523 nan 8.310 nan 0.000 0.476 51 G N 0.418 109.192 108.800 -0.043 0.000 2.351 51 G HA2 0.308 4.268 3.960 -0.000 0.000 0.353 51 G HA3 0.308 4.268 3.960 -0.000 0.000 0.353 51 G C -1.176 173.707 174.900 -0.028 0.000 1.358 51 G CA -0.464 44.617 45.100 -0.032 0.000 0.995 51 G HN 1.105 nan 8.290 nan 0.000 0.611 52 C N -0.859 118.428 119.300 -0.022 0.000 2.707 52 C HA 0.847 5.306 4.460 -0.000 0.000 0.313 52 C C 0.467 175.448 174.990 -0.015 0.000 1.209 52 C CA -0.794 58.214 59.018 -0.018 0.000 1.635 52 C CB 0.781 28.513 27.740 -0.014 0.000 2.206 52 C HN 0.989 nan 8.230 nan 0.000 0.485 53 c N 2.680 121.272 118.600 -0.014 0.000 2.382 53 c HA 0.400 4.970 4.570 -0.000 0.000 0.327 53 c C 1.376 175.461 174.090 -0.009 0.000 1.250 53 c CA -0.365 55.957 56.329 -0.012 0.000 1.707 53 c CB 0.683 43.186 42.510 -0.012 0.000 2.272 53 c HN 1.009 nan 8.230 nan 0.000 0.506 54 N N 2.159 120.854 118.700 -0.008 0.000 2.005 54 N HA -0.139 4.601 4.740 -0.000 0.000 0.194 54 N C 0.312 175.818 175.510 -0.006 0.000 1.088 54 N CA 1.180 54.226 53.050 -0.007 0.000 0.889 54 N CB -0.772 37.712 38.487 -0.006 0.000 1.069 54 N HN 0.751 nan 8.380 nan 0.000 0.444 55 N N 2.331 121.027 118.700 -0.006 0.000 2.347 55 N HA -0.101 4.639 4.740 -0.000 0.000 0.278 55 N C 1.084 176.590 175.510 -0.006 0.000 1.367 55 N CA -0.063 52.984 53.050 -0.005 0.000 0.898 55 N CB 0.511 38.995 38.487 -0.005 0.000 1.203 55 N HN 0.372 nan 8.380 nan 0.000 0.491 56 R N 3.403 123.900 120.500 -0.006 0.000 2.185 56 R HA -0.255 4.085 4.340 -0.000 0.000 0.247 56 R C 0.925 177.221 176.300 -0.006 0.000 1.159 56 R CA 1.732 57.829 56.100 -0.006 0.000 0.988 56 R CB -0.058 30.239 30.300 -0.006 0.000 0.871 56 R HN 0.463 nan 8.270 nan 0.000 0.458 57 N N 0.197 118.894 118.700 -0.006 0.000 2.216 57 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 57 N C -0.082 175.424 175.510 -0.006 0.000 1.017 57 N CA 0.945 53.992 53.050 -0.005 0.000 0.861 57 N CB -0.044 38.440 38.487 -0.004 0.000 0.986 57 N HN -0.008 nan 8.380 nan 0.000 0.428 58 V N 1.563 121.474 119.914 -0.006 0.000 2.788 58 V HA -0.022 4.098 4.120 -0.000 0.000 0.307 58 V C 0.543 176.632 176.094 -0.009 0.000 1.069 58 V CA 0.374 62.670 62.300 -0.007 0.000 1.173 58 V CB 0.718 32.537 31.823 -0.007 0.000 0.925 58 V HN 0.260 nan 8.190 nan 0.000 0.492 59 Q N 2.711 122.506 119.800 -0.010 0.000 2.365 59 Q HA 0.413 4.753 4.340 -0.000 0.000 0.269 59 Q C -0.960 175.031 176.000 -0.016 0.000 1.061 59 Q CA -0.664 55.131 55.803 -0.013 0.000 0.816 59 Q CB 2.083 30.814 28.738 -0.012 0.000 1.325 59 Q HN 0.932 nan 8.270 nan 0.000 0.446 60 c N 5.252 123.839 118.600 -0.022 0.000 2.246 60 c HA 0.726 5.295 4.570 -0.000 0.000 0.329 60 c C -0.654 173.413 174.090 -0.037 0.000 1.221 60 c CA -0.231 56.082 56.329 -0.027 0.000 1.697 60 c CB -0.976 41.516 42.510 -0.030 0.000 2.312 60 c HN 0.834 nan 8.230 nan 0.000 0.509 61 R N 5.315 125.798 120.500 -0.028 0.000 2.817 61 R HA 0.697 5.037 4.340 -0.000 0.000 0.268 61 R C -2.902 173.394 176.300 -0.006 0.000 1.027 61 R CA -1.704 54.380 56.100 -0.027 0.000 0.928 61 R CB 0.880 31.173 30.300 -0.012 0.000 1.228 61 R HN 0.477 nan 8.270 nan 0.000 0.469 62 P HA 0.017 nan 4.420 nan 0.000 0.271 62 P C -0.440 176.895 177.300 0.057 0.000 1.216 62 P CA 0.117 63.270 63.100 0.088 0.000 0.771 62 P CB 1.270 33.111 31.700 0.235 0.000 0.864 63 T N 1.986 116.568 114.554 0.047 0.000 3.132 63 T HA 0.143 4.493 4.350 -0.000 0.000 0.274 63 T C -0.177 174.534 174.700 0.019 0.000 1.011 63 T CA 0.182 62.297 62.100 0.025 0.000 0.899 63 T CB -0.073 68.804 68.868 0.015 0.000 1.089 63 T HN 0.496 nan 8.240 nan 0.000 0.543 64 Q N 0.515 120.328 119.800 0.022 0.000 2.593 64 Q HA 0.402 4.742 4.340 -0.000 0.000 0.242 64 Q C -1.451 174.542 176.000 -0.013 0.000 0.944 64 Q CA -0.516 55.288 55.803 0.002 0.000 1.041 64 Q CB 1.753 30.492 28.738 0.002 0.000 1.588 64 Q HN 0.128 nan 8.270 nan 0.000 0.464 65 V N 1.398 121.280 119.914 -0.053 0.000 3.240 65 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 65 V C -1.510 174.522 176.094 -0.103 0.000 1.227 65 V CA -0.200 62.019 62.300 -0.135 0.000 1.047 65 V CB 2.343 34.041 31.823 -0.208 0.000 1.203 65 V HN 0.878 nan 8.190 nan 0.000 0.471 66 Q N 0.264 119.989 119.800 -0.124 0.000 2.647 66 Q HA 0.484 4.823 4.340 -0.000 0.000 0.283 66 Q C -2.543 173.405 176.000 -0.086 0.000 0.943 66 Q CA -0.718 55.037 55.803 -0.080 0.000 0.813 66 Q CB 2.126 30.831 28.738 -0.056 0.000 1.477 66 Q HN 0.814 nan 8.270 nan 0.000 0.393 67 L N 2.999 124.188 121.223 -0.056 0.000 2.385 67 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 67 L C -0.781 176.074 176.870 -0.026 0.000 0.990 67 L CA -0.722 54.091 54.840 -0.046 0.000 0.821 67 L CB 1.979 44.012 42.059 -0.042 0.000 1.279 67 L HN 0.645 nan 8.230 nan 0.000 0.412 68 R N 2.796 123.285 120.500 -0.017 0.000 2.539 68 R HA 0.505 4.844 4.340 -0.000 0.000 0.295 68 R C -3.113 173.195 176.300 0.013 0.000 1.138 68 R CA -1.461 54.638 56.100 -0.001 0.000 0.936 68 R CB 1.857 32.158 30.300 0.001 0.000 1.182 68 R HN 0.198 nan 8.270 nan 0.000 0.459 69 P HA 0.123 nan 4.420 nan 0.000 0.284 69 P C -0.385 176.931 177.300 0.027 0.000 1.253 69 P CA -0.433 62.681 63.100 0.023 0.000 0.800 69 P CB 1.892 33.602 31.700 0.017 0.000 0.961 70 V N 1.280 121.213 119.914 0.033 0.000 2.735 70 V HA 0.513 4.633 4.120 -0.000 0.000 0.310 70 V C -0.441 175.668 176.094 0.025 0.000 1.061 70 V CA -1.026 61.290 62.300 0.027 0.000 0.913 70 V CB 1.690 33.529 31.823 0.027 0.000 1.005 70 V HN 0.568 nan 8.190 nan 0.000 0.428 71 Q N 3.121 122.935 119.800 0.024 0.000 2.259 71 Q HA 0.803 5.142 4.340 -0.000 0.000 0.249 71 Q C -0.877 175.140 176.000 0.029 0.000 0.914 71 Q CA -0.729 55.092 55.803 0.029 0.000 0.904 71 Q CB 2.023 30.780 28.738 0.033 0.000 1.213 71 Q HN 0.632 nan 8.270 nan 0.000 0.428 72 V N 2.207 122.141 119.914 0.034 0.000 2.656 72 V HA 0.357 4.477 4.120 -0.000 0.000 0.307 72 V C -0.393 175.740 176.094 0.066 0.000 1.051 72 V CA -0.962 61.359 62.300 0.036 0.000 0.893 72 V CB 2.032 33.864 31.823 0.015 0.000 0.999 72 V HN 0.721 nan 8.190 nan 0.000 0.426 73 R N 3.176 123.734 120.500 0.097 0.000 2.296 73 R HA 0.239 4.579 4.340 -0.000 0.000 0.323 73 R C 0.076 176.444 176.300 0.114 0.000 1.067 73 R CA -0.286 55.880 56.100 0.111 0.000 0.946 73 R CB 0.373 30.743 30.300 0.116 0.000 0.991 73 R HN 0.318 nan 8.270 nan 0.000 0.448 74 K N 5.245 125.714 120.400 0.116 0.000 2.363 74 K HA 0.189 4.509 4.320 -0.000 0.000 0.240 74 K C -0.284 176.399 176.600 0.139 0.000 1.169 74 K CA -0.397 55.953 56.287 0.105 0.000 1.131 74 K CB -0.071 32.477 32.500 0.081 0.000 1.771 74 K HN 0.549 nan 8.250 nan 0.000 0.380 75 I N 1.707 122.365 120.570 0.147 0.000 2.775 75 I HA -0.100 4.069 4.170 -0.000 0.000 0.290 75 I C 0.970 177.159 176.117 0.120 0.000 1.203 75 I CA 0.748 62.152 61.300 0.173 0.000 1.433 75 I CB 0.359 38.438 38.000 0.131 0.000 1.354 75 I HN 0.104 nan 8.210 nan 0.000 0.579 76 E N 7.665 127.934 120.200 0.115 0.000 2.593 76 E HA 0.368 4.717 4.350 -0.000 0.000 0.232 76 E C -0.637 175.984 176.600 0.035 0.000 1.026 76 E CA -0.376 56.053 56.400 0.048 0.000 0.772 76 E CB 0.805 30.508 29.700 0.006 0.000 1.310 76 E HN 0.449 nan 8.360 nan 0.000 0.413 77 I N 4.752 125.348 120.570 0.042 0.000 2.243 77 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 77 I C 0.664 176.791 176.117 0.017 0.000 1.140 77 I CA -0.410 60.910 61.300 0.033 0.000 1.289 77 I CB 0.042 38.066 38.000 0.040 0.000 1.498 77 I HN 0.122 nan 8.210 nan 0.000 0.561 78 V N 2.071 121.988 119.914 0.006 0.000 3.653 78 V HA 0.407 4.526 4.120 -0.000 0.000 0.281 78 V C 1.174 177.267 176.094 -0.002 0.000 1.132 78 V CA -1.228 61.072 62.300 0.001 0.000 0.915 78 V CB 0.200 32.020 31.823 -0.005 0.000 1.241 78 V HN 0.441 nan 8.190 nan 0.000 0.441 79 R N 0.843 121.340 120.500 -0.004 0.000 4.158 79 R HA -0.108 4.232 4.340 -0.000 0.000 0.269 79 R C 0.268 176.564 176.300 -0.006 0.000 0.622 79 R CA 0.376 56.473 56.100 -0.004 0.000 0.964 79 R CB -0.958 29.338 30.300 -0.006 0.000 0.927 79 R HN 0.648 nan 8.270 nan 0.000 0.329 80 K N 1.432 121.831 120.400 -0.002 0.000 3.100 80 K HA -0.197 4.123 4.320 -0.000 0.000 0.261 80 K C -0.831 175.766 176.600 -0.005 0.000 0.920 80 K CA 1.276 57.562 56.287 -0.001 0.000 0.683 80 K CB -0.443 32.057 32.500 -0.001 0.000 1.349 80 K HN 0.402 nan 8.250 nan 0.000 0.473 81 K N 0.332 120.727 120.400 -0.008 0.000 2.675 81 K HA 0.254 4.573 4.320 -0.000 0.000 0.224 81 K C -2.812 173.776 176.600 -0.021 0.000 1.003 81 K CA -1.798 54.477 56.287 -0.021 0.000 1.034 81 K CB 1.832 34.313 32.500 -0.033 0.000 1.218 81 K HN -0.151 nan 8.250 nan 0.000 0.507 82 P HA 0.229 nan 4.420 nan 0.000 0.277 82 P C -0.251 177.016 177.300 -0.055 0.000 1.354 82 P CA -0.345 62.770 63.100 0.026 0.000 0.891 82 P CB -0.204 31.535 31.700 0.064 0.000 1.058 83 I N 0.721 121.214 120.570 -0.127 0.000 2.787 83 I HA 0.384 4.553 4.170 -0.000 0.000 0.275 83 I C -0.260 175.635 176.117 -0.370 0.000 1.371 83 I CA -1.377 59.690 61.300 -0.388 0.000 0.949 83 I CB 0.101 37.957 38.000 -0.239 0.000 1.407 83 I HN -0.086 nan 8.210 nan 0.000 0.557 84 F N 2.039 121.991 119.950 0.005 0.000 2.485 84 F HA 0.765 5.292 4.527 -0.000 0.000 0.327 84 F C 0.193 175.999 175.800 0.011 0.000 1.203 84 F CA -0.072 57.933 58.000 0.010 0.000 1.295 84 F CB 0.073 39.078 39.000 0.008 0.000 1.191 84 F HN 0.255 nan 8.300 nan 0.000 0.588 85 K N -0.044 120.505 120.400 0.248 0.000 2.318 85 K HA 0.597 4.917 4.320 -0.000 0.000 0.265 85 K C -1.723 174.983 176.600 0.175 0.000 1.055 85 K CA -1.267 55.120 56.287 0.168 0.000 0.896 85 K CB 1.743 34.281 32.500 0.062 0.000 1.479 85 K HN 0.588 nan 8.250 nan 0.000 0.449 86 K N 0.435 120.905 120.400 0.118 0.000 2.579 86 K HA 0.748 5.067 4.320 -0.000 0.000 0.250 86 K C -1.133 175.504 176.600 0.062 0.000 0.952 86 K CA -0.809 55.533 56.287 0.092 0.000 0.857 86 K CB 2.061 34.611 32.500 0.084 0.000 1.123 86 K HN 0.586 nan 8.250 nan 0.000 0.433 87 A N 1.746 124.599 122.820 0.055 0.000 2.247 87 A HA 0.761 5.080 4.320 -0.000 0.000 0.313 87 A C -0.196 177.409 177.584 0.036 0.000 1.109 87 A CA -0.541 51.520 52.037 0.041 0.000 0.890 87 A CB 0.838 19.860 19.000 0.037 0.000 1.239 87 A HN 0.723 nan 8.150 nan 0.000 0.506 88 T N -2.416 112.157 114.554 0.032 0.000 2.928 88 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 88 T C -1.345 173.376 174.700 0.034 0.000 1.000 88 T CA -0.565 61.553 62.100 0.030 0.000 0.989 88 T CB 0.941 69.825 68.868 0.027 0.000 1.005 88 T HN 1.415 nan 8.240 nan 0.000 0.442 89 V N 4.436 124.374 119.914 0.039 0.000 2.409 89 V HA 0.692 4.811 4.120 -0.000 0.000 0.290 89 V C 0.224 176.363 176.094 0.075 0.000 1.017 89 V CA -0.189 62.147 62.300 0.060 0.000 0.841 89 V CB 1.581 33.438 31.823 0.056 0.000 1.003 89 V HN 1.283 nan 8.190 nan 0.000 0.426 90 T N 6.921 121.514 114.554 0.065 0.000 2.832 90 T HA 0.565 4.915 4.350 -0.000 0.000 0.296 90 T C -0.322 174.411 174.700 0.055 0.000 0.968 90 T CA -0.317 61.810 62.100 0.046 0.000 1.107 90 T CB 0.545 69.423 68.868 0.017 0.000 0.916 90 T HN 0.545 nan 8.240 nan 0.000 0.517 91 L N 3.451 124.700 121.223 0.044 0.000 2.334 91 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 91 L C 0.668 177.487 176.870 -0.086 0.000 1.075 91 L CA -0.720 54.123 54.840 0.005 0.000 0.804 91 L CB 1.379 43.483 42.059 0.075 0.000 1.174 91 L HN 0.754 nan 8.230 nan 0.000 0.438 92 E N 1.992 122.083 120.200 -0.182 0.000 2.092 92 E HA 0.195 4.544 4.350 -0.000 0.000 0.271 92 E C -1.268 175.184 176.600 -0.246 0.000 0.919 92 E CA -0.676 55.590 56.400 -0.223 0.000 0.760 92 E CB 1.055 30.594 29.700 -0.268 0.000 1.106 92 E HN 0.471 nan 8.360 nan 0.000 0.408 93 D N 1.366 121.644 120.400 -0.203 0.000 2.466 93 D HA 0.310 4.950 4.640 -0.000 0.000 0.262 93 D C -0.554 175.594 176.300 -0.254 0.000 1.177 93 D CA -0.079 53.842 54.000 -0.132 0.000 1.035 93 D CB 0.754 41.524 40.800 -0.049 0.000 1.105 93 D HN 0.442 nan 8.370 nan 0.000 0.551 94 H N 1.155 120.203 119.070 -0.036 0.000 3.036 94 H HA 0.207 4.763 4.556 -0.000 0.000 0.295 94 H C 0.627 175.942 175.328 -0.022 0.000 1.124 94 H CA -0.106 55.923 56.048 -0.032 0.000 1.507 94 H CB 0.794 30.535 29.762 -0.035 0.000 1.591 94 H HN 0.156 nan 8.280 nan 0.000 0.510 95 L N 1.358 122.613 121.223 0.055 0.000 2.217 95 L HA 0.125 4.465 4.340 -0.000 0.000 0.211 95 L C 0.798 177.689 176.870 0.034 0.000 1.107 95 L CA 0.785 55.645 54.840 0.032 0.000 0.783 95 L CB 0.228 42.292 42.059 0.008 0.000 0.919 95 L HN 0.469 nan 8.230 nan 0.000 0.442 96 A N -1.109 121.738 122.820 0.043 0.000 2.508 96 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 96 A C -0.640 176.961 177.584 0.029 0.000 1.036 96 A CA -0.983 51.071 52.037 0.027 0.000 0.957 96 A CB -0.213 18.797 19.000 0.016 0.000 1.428 96 A HN 0.072 nan 8.150 nan 0.000 0.393 97 c N 1.032 119.643 118.600 0.018 0.000 2.325 97 c HA 0.999 5.569 4.570 -0.000 0.000 0.370 97 c C 0.263 174.353 174.090 0.000 0.000 1.217 97 c CA -0.647 55.686 56.329 0.008 0.000 2.254 97 c CB 1.174 43.674 42.510 -0.016 0.000 2.282 97 c HN 0.908 nan 8.230 nan 0.000 0.564 98 K N -0.444 119.953 120.400 -0.004 0.000 2.569 98 K HA 0.334 4.654 4.320 -0.000 0.000 0.259 98 K C -1.538 175.057 176.600 -0.008 0.000 0.932 98 K CA -0.133 56.151 56.287 -0.005 0.000 0.833 98 K CB 1.119 33.619 32.500 -0.001 0.000 1.340 98 K HN 0.807 nan 8.250 nan 0.000 0.429 99 c N 3.532 122.127 118.600 -0.010 0.000 2.624 99 c HA 0.445 5.015 4.570 -0.000 0.000 0.397 99 c C -0.121 173.964 174.090 -0.008 0.000 1.331 99 c CA 0.591 56.913 56.329 -0.011 0.000 1.716 99 c CB -1.687 40.817 42.510 -0.010 0.000 2.452 99 c HN 0.871 nan 8.230 nan 0.000 0.586 100 E N 0.000 120.195 120.200 -0.008 0.000 2.725 100 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 100 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 100 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440