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 3f1f_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.631 174.600 0.051 0.000 1.055 8 S CA 0.000 58.224 58.200 0.040 0.000 1.107 8 S CB 0.000 63.212 63.200 0.020 0.000 0.593 9 G N -0.518 108.311 108.800 0.048 0.000 2.645 9 G HA2 0.365 4.325 3.960 0.000 0.000 0.210 9 G HA3 0.365 4.325 3.960 0.000 0.000 0.210 9 G C 0.365 175.302 174.900 0.061 0.000 1.304 9 G CA 0.899 46.035 45.100 0.059 0.000 0.556 9 G HN 0.537 nan 8.290 nan 0.000 1.003 10 K N -0.901 119.528 120.400 0.047 0.000 11.019 10 K HA -0.178 4.142 4.320 0.000 0.000 0.526 10 K C 1.283 177.916 176.600 0.054 0.000 0.390 10 K CA 1.704 58.014 56.287 0.038 0.000 1.933 10 K CB -1.120 31.396 32.500 0.027 0.000 0.774 10 K HN 0.335 nan 8.250 nan 0.000 1.230 11 R N 0.827 121.383 120.500 0.094 0.000 2.568 11 R HA 0.194 4.534 4.340 0.000 0.000 0.206 11 R C -1.391 174.991 176.300 0.137 0.000 1.178 11 R CA -0.216 55.974 56.100 0.150 0.000 1.040 11 R CB -1.053 29.409 30.300 0.270 0.000 1.562 11 R HN 0.204 nan 8.270 nan 0.000 0.512 12 P HA -0.177 nan 4.420 nan 0.000 0.218 12 P C 1.492 178.805 177.300 0.021 0.000 1.146 12 P CA 0.978 64.110 63.100 0.054 0.000 0.813 12 P CB -0.165 31.544 31.700 0.015 0.000 0.778 13 I N 0.644 121.307 120.570 0.155 0.000 2.109 13 I HA -0.326 3.844 4.170 0.000 0.000 0.233 13 I C 1.104 177.335 176.117 0.191 0.000 1.005 13 I CA 1.812 63.302 61.300 0.316 0.000 1.294 13 I CB -0.884 37.256 38.000 0.233 0.000 1.005 13 I HN -0.062 nan 8.210 nan 0.000 0.392 14 V N -0.709 119.274 119.914 0.116 0.000 5.292 14 V HA -0.142 3.978 4.120 0.000 0.000 0.298 14 V C 0.160 176.306 176.094 0.087 0.000 0.378 14 V CA 0.374 62.721 62.300 0.078 0.000 0.746 14 V CB -3.235 28.615 31.823 0.045 0.000 0.608 14 V HN 1.144 nan 8.190 nan 0.000 1.432 15 A N 0.309 123.186 122.820 0.095 0.000 2.332 15 A HA 0.720 5.040 4.320 0.000 0.000 0.300 15 A C 0.305 177.929 177.584 0.067 0.000 1.153 15 A CA -0.171 51.913 52.037 0.079 0.000 0.764 15 A CB 0.917 19.966 19.000 0.082 0.000 1.174 15 A HN 0.321 nan 8.150 nan 0.000 0.467 16 N N 0.561 119.294 118.700 0.055 0.000 2.216 16 N HA 0.254 4.994 4.740 0.000 0.000 0.261 16 N C -0.271 175.279 175.510 0.067 0.000 1.300 16 N CA 0.546 53.630 53.050 0.055 0.000 0.938 16 N CB 0.211 38.722 38.487 0.040 0.000 1.042 16 N HN 0.617 nan 8.380 nan 0.000 0.438 17 S N 1.119 116.852 115.700 0.056 0.000 2.750 17 S HA 0.284 4.754 4.470 0.000 0.000 0.276 17 S C -0.227 174.365 174.600 -0.014 0.000 1.165 17 S CA -0.765 57.462 58.200 0.045 0.000 1.047 17 S CB 1.223 64.496 63.200 0.121 0.000 1.056 17 S HN 0.405 nan 8.310 nan 0.000 0.481 18 I N 0.820 121.369 120.570 -0.036 0.000 2.428 18 I HA 0.411 4.581 4.170 0.000 0.000 0.289 18 I C -0.400 175.671 176.117 -0.077 0.000 1.019 18 I CA -0.219 61.056 61.300 -0.041 0.000 1.351 18 I CB 0.650 38.634 38.000 -0.027 0.000 1.412 18 I HN 0.650 nan 8.210 nan 0.000 0.513 19 Q N 6.932 126.694 119.800 -0.063 0.000 2.421 19 Q HA 0.457 4.797 4.340 0.000 0.000 0.242 19 Q C -0.967 175.000 176.000 -0.055 0.000 1.024 19 Q CA -0.268 55.490 55.803 -0.075 0.000 0.891 19 Q CB 1.150 29.852 28.738 -0.060 0.000 1.222 19 Q HN 0.600 nan 8.270 nan 0.000 0.483 20 R N 2.205 122.668 120.500 -0.061 0.000 2.532 20 R HA 0.328 4.668 4.340 0.000 0.000 0.297 20 R C -0.347 175.928 176.300 -0.042 0.000 0.984 20 R CA -0.866 55.208 56.100 -0.043 0.000 0.884 20 R CB 1.960 32.238 30.300 -0.036 0.000 1.182 20 R HN 0.559 nan 8.270 nan 0.000 0.442 21 R N 1.009 121.490 120.500 -0.032 0.000 2.774 21 R HA 0.330 4.670 4.340 0.000 0.000 0.269 21 R C -0.174 176.111 176.300 -0.025 0.000 1.068 21 R CA -0.354 55.730 56.100 -0.028 0.000 1.180 21 R CB 0.369 30.657 30.300 -0.021 0.000 1.077 21 R HN 0.642 nan 8.270 nan 0.000 0.513 22 G N 1.111 109.898 108.800 -0.022 0.000 2.644 22 G HA2 0.391 4.351 3.960 0.000 0.000 0.300 22 G HA3 0.391 4.351 3.960 0.000 0.000 0.300 22 G C -1.076 173.817 174.900 -0.013 0.000 1.395 22 G CA -0.994 44.095 45.100 -0.017 0.000 0.964 22 G HN 0.583 nan 8.290 nan 0.000 0.511 23 K N 1.615 122.009 120.400 -0.010 0.000 2.339 23 K HA 0.763 5.083 4.320 0.000 0.000 0.264 23 K C -0.205 176.391 176.600 -0.006 0.000 0.986 23 K CA -0.703 55.579 56.287 -0.008 0.000 0.866 23 K CB 2.487 34.983 32.500 -0.007 0.000 1.103 23 K HN 0.418 nan 8.250 nan 0.000 0.441 24 A N 4.314 127.131 122.820 -0.005 0.000 2.331 24 A HA 0.403 4.723 4.320 0.000 0.000 0.283 24 A C -0.624 176.958 177.584 -0.003 0.000 1.142 24 A CA -0.691 51.344 52.037 -0.003 0.000 0.812 24 A CB 0.389 19.388 19.000 -0.003 0.000 1.074 24 A HN 0.890 nan 8.150 nan 0.000 0.497 25 K N 1.627 122.025 120.400 -0.002 0.000 2.443 25 K HA 0.731 5.051 4.320 0.000 0.000 0.251 25 K C -0.765 175.834 176.600 -0.002 0.000 0.972 25 K CA -0.922 55.364 56.287 -0.002 0.000 0.833 25 K CB 2.325 34.824 32.500 -0.002 0.000 1.317 25 K HN 0.699 nan 8.250 nan 0.000 0.441 26 R N 1.226 121.725 120.500 -0.001 0.000 2.670 26 R HA 0.279 4.619 4.340 0.000 0.000 0.289 26 R C -1.270 175.030 176.300 -0.001 0.000 0.965 26 R CA -0.263 55.836 56.100 -0.001 0.000 0.899 26 R CB 1.572 31.872 30.300 -0.001 0.000 1.173 26 R HN 0.991 nan 8.270 nan 0.000 0.456 27 E N 2.424 122.624 120.200 -0.001 0.000 2.411 27 E HA 0.186 4.536 4.350 0.000 0.000 0.279 27 E C -1.293 175.307 176.600 -0.001 0.000 1.132 27 E CA -0.595 55.805 56.400 -0.001 0.000 0.876 27 E CB 0.753 30.453 29.700 -0.001 0.000 1.335 27 E HN 0.631 nan 8.360 nan 0.000 0.436 28 G N -0.377 108.422 108.800 -0.001 0.000 2.687 28 G HA2 0.478 4.438 3.960 0.000 0.000 0.222 28 G HA3 0.478 4.438 3.960 0.000 0.000 0.222 28 G C 0.936 175.836 174.900 -0.001 0.000 1.445 28 G CA 0.995 46.095 45.100 -0.001 0.000 0.836 28 G HN 1.469 nan 8.290 nan 0.000 0.598 29 G N -1.394 107.406 108.800 -0.001 0.000 2.307 29 G HA2 -0.225 3.735 3.960 0.000 0.000 0.210 29 G HA3 -0.225 3.735 3.960 0.000 0.000 0.210 29 G C 0.782 175.682 174.900 -0.001 0.000 1.005 29 G CA 0.563 45.662 45.100 -0.001 0.000 0.634 29 G HN 1.088 nan 8.290 nan 0.000 0.496 30 V N 1.052 120.965 119.914 -0.001 0.000 3.121 30 V HA 0.634 4.754 4.120 0.000 0.000 0.344 30 V C 1.547 177.640 176.094 -0.001 0.000 1.390 30 V CA 1.345 63.645 62.300 -0.001 0.000 1.177 30 V CB 0.269 32.091 31.823 -0.000 0.000 1.163 30 V HN 1.092 nan 8.190 nan 0.000 0.484 31 G N -0.489 108.311 108.800 -0.001 0.000 2.509 31 G HA2 0.321 4.281 3.960 0.000 0.000 0.175 31 G HA3 0.321 4.281 3.960 0.000 0.000 0.175 31 G C 0.114 175.014 174.900 -0.001 0.000 1.539 31 G CA 0.445 45.544 45.100 -0.001 0.000 0.665 31 G HN 0.270 nan 8.290 nan 0.000 1.105 32 K N -1.266 119.133 120.400 -0.001 0.000 5.100 32 K HA 0.351 4.671 4.320 0.000 0.000 0.676 32 K C -2.084 174.516 176.600 -0.001 0.000 0.951 32 K CA -0.624 55.662 56.287 -0.001 0.000 0.981 32 K CB 0.506 33.006 32.500 -0.001 0.000 1.889 32 K HN 0.037 nan 8.250 nan 0.000 0.903 33 K N 1.408 121.808 120.400 -0.001 0.000 2.560 33 K HA 0.194 4.514 4.320 0.000 0.000 0.276 33 K C -1.354 175.245 176.600 -0.001 0.000 1.025 33 K CA -0.142 56.144 56.287 -0.001 0.000 0.974 33 K CB 1.413 33.912 32.500 -0.001 0.000 1.347 33 K HN 0.783 nan 8.250 nan 0.000 0.447 34 T N -1.202 113.351 114.554 -0.001 0.000 2.718 34 T HA 0.761 5.111 4.350 0.000 0.000 0.267 34 T C 0.039 174.738 174.700 -0.002 0.000 0.957 34 T CA -0.255 61.844 62.100 -0.002 0.000 1.025 34 T CB 1.679 70.546 68.868 -0.001 0.000 1.355 34 T HN 0.551 nan 8.240 nan 0.000 0.572 35 T N -3.494 111.059 114.554 -0.002 0.000 2.778 35 T HA 0.812 5.162 4.350 0.000 0.000 0.293 35 T C -0.306 174.393 174.700 -0.002 0.000 1.144 35 T CA -0.580 61.518 62.100 -0.002 0.000 1.010 35 T CB 1.330 70.196 68.868 -0.003 0.000 1.325 35 T HN 1.697 nan 8.240 nan 0.000 0.515 36 G N -0.045 108.753 108.800 -0.003 0.000 2.617 36 G HA2 0.542 4.502 3.960 0.000 0.000 0.305 36 G HA3 0.542 4.502 3.960 0.000 0.000 0.305 36 G C -1.921 172.977 174.900 -0.004 0.000 1.436 36 G CA -0.657 44.442 45.100 -0.003 0.000 1.036 36 G HN 1.049 nan 8.290 nan 0.000 0.589 37 I N 1.328 121.895 120.570 -0.005 0.000 2.644 37 I HA 0.807 4.977 4.170 0.000 0.000 0.291 37 I C -1.047 175.066 176.117 -0.007 0.000 1.180 37 I CA -0.695 60.601 61.300 -0.006 0.000 1.040 37 I CB 2.214 40.211 38.000 -0.006 0.000 1.255 37 I HN 0.691 nan 8.210 nan 0.000 0.422 38 S N 6.515 122.209 115.700 -0.010 0.000 2.541 38 S HA 0.524 4.994 4.470 0.000 0.000 0.271 38 S C -1.233 173.358 174.600 -0.016 0.000 1.133 38 S CA -0.847 57.346 58.200 -0.011 0.000 0.876 38 S CB 1.882 65.077 63.200 -0.009 0.000 1.105 38 S HN 0.636 nan 8.310 nan 0.000 0.470 39 K N 2.289 122.679 120.400 -0.017 0.000 2.355 39 K HA 0.392 4.712 4.320 0.000 0.000 0.270 39 K C 0.105 176.686 176.600 -0.032 0.000 1.003 39 K CA -0.468 55.804 56.287 -0.025 0.000 0.957 39 K CB 0.393 32.879 32.500 -0.023 0.000 0.939 39 K HN 0.553 nan 8.250 nan 0.000 0.482 40 R N 2.112 122.583 120.500 -0.048 0.000 2.664 40 R HA 0.204 4.544 4.340 0.000 0.000 0.266 40 R C -1.846 174.387 176.300 -0.112 0.000 1.046 40 R CA -0.772 55.287 56.100 -0.068 0.000 0.885 40 R CB 1.598 31.865 30.300 -0.054 0.000 1.254 40 R HN 0.828 nan 8.270 nan 0.000 0.465 41 R N 3.172 123.563 120.500 -0.183 0.000 2.295 41 R HA 0.334 4.674 4.340 0.000 0.000 0.324 41 R C -0.979 175.048 176.300 -0.454 0.000 0.968 41 R CA -0.371 55.544 56.100 -0.307 0.000 0.837 41 R CB 1.202 31.285 30.300 -0.361 0.000 1.133 41 R HN 0.605 nan 8.270 nan 0.000 0.450 42 Q N 3.904 123.510 119.800 -0.323 0.000 2.296 42 Q HA 0.175 4.515 4.340 0.000 0.000 0.257 42 Q C -1.175 174.685 176.000 -0.234 0.000 0.942 42 Q CA -0.317 55.340 55.803 -0.243 0.000 0.939 42 Q CB 1.458 30.133 28.738 -0.104 0.000 1.198 42 Q HN 0.555 nan 8.270 nan 0.000 0.429 43 Y N 2.863 123.165 120.300 0.003 0.000 2.320 43 Y HA 0.314 4.864 4.550 0.000 0.000 0.324 43 Y C -1.551 174.350 175.900 0.002 0.000 1.190 43 Y CA -2.196 55.906 58.100 0.004 0.000 1.215 43 Y CB 0.716 39.179 38.460 0.004 0.000 1.221 43 Y HN 0.473 nan 8.280 nan 0.000 0.486 44 P HA 0.060 nan 4.420 nan 0.000 0.287 44 P C -1.027 176.316 177.300 0.073 0.000 1.294 44 P CA -0.422 62.734 63.100 0.092 0.000 0.776 44 P CB 0.669 32.415 31.700 0.077 0.000 0.889 45 N N 3.537 122.265 118.700 0.047 0.000 2.359 45 N HA 0.066 4.806 4.740 0.000 0.000 0.261 45 N C -0.846 174.675 175.510 0.019 0.000 1.267 45 N CA 0.001 53.068 53.050 0.028 0.000 0.864 45 N CB 0.198 38.693 38.487 0.014 0.000 1.063 45 N HN 0.431 nan 8.380 nan 0.000 0.474 46 L N 2.822 124.055 121.223 0.017 0.000 2.505 46 L HA 0.355 4.695 4.340 0.000 0.000 0.266 46 L C -1.499 175.382 176.870 0.018 0.000 0.954 46 L CA -0.669 54.184 54.840 0.021 0.000 0.852 46 L CB 1.671 43.742 42.059 0.020 0.000 1.282 46 L HN 0.610 nan 8.230 nan 0.000 0.403 47 Q N 3.142 122.962 119.800 0.032 0.000 2.544 47 Q HA 0.506 4.846 4.340 0.000 0.000 0.291 47 Q C -1.440 174.590 176.000 0.051 0.000 1.068 47 Q CA -0.896 54.927 55.803 0.034 0.000 0.785 47 Q CB 2.933 31.692 28.738 0.035 0.000 1.481 47 Q HN 0.512 nan 8.270 nan 0.000 0.430 48 K N 0.549 120.978 120.400 0.048 0.000 2.118 48 K HA 0.602 4.922 4.320 0.000 0.000 0.267 48 K C -0.782 175.865 176.600 0.078 0.000 0.991 48 K CA -0.533 55.792 56.287 0.064 0.000 0.916 48 K CB 1.311 33.838 32.500 0.044 0.000 1.041 48 K HN 0.214 nan 8.250 nan 0.000 0.455 49 V N 3.580 123.558 119.914 0.107 0.000 2.447 49 V HA 0.321 4.441 4.120 0.000 0.000 0.292 49 V C -0.415 175.735 176.094 0.094 0.000 1.021 49 V CA -0.872 61.478 62.300 0.084 0.000 0.850 49 V CB 1.419 33.256 31.823 0.022 0.000 1.005 49 V HN 0.683 nan 8.190 nan 0.000 0.426 50 R N 2.397 122.935 120.500 0.063 0.000 2.404 50 R HA 0.843 5.183 4.340 0.000 0.000 0.291 50 R C -0.831 175.479 176.300 0.016 0.000 1.025 50 R CA -0.279 55.854 56.100 0.056 0.000 0.991 50 R CB 1.980 32.309 30.300 0.049 0.000 1.053 50 R HN 0.528 nan 8.270 nan 0.000 0.479 51 V N 2.701 122.625 119.914 0.016 0.000 3.242 51 V HA 0.372 4.492 4.120 0.000 0.000 0.298 51 V C -0.354 175.749 176.094 0.015 0.000 1.352 51 V CA -0.752 61.533 62.300 -0.025 0.000 1.052 51 V CB 2.230 33.946 31.823 -0.178 0.000 1.101 51 V HN 0.740 nan 8.190 nan 0.000 0.446 52 R N 1.618 122.126 120.500 0.014 0.000 2.033 52 R HA 0.387 4.727 4.340 0.000 0.000 0.219 52 R C 0.350 176.664 176.300 0.023 0.000 1.223 52 R CA 1.359 57.473 56.100 0.023 0.000 0.971 52 R CB -0.747 29.568 30.300 0.026 0.000 0.855 52 R HN 1.160 nan 8.270 nan 0.000 0.452 53 V N 1.881 121.807 119.914 0.020 0.000 4.660 53 V HA -0.188 3.932 4.120 0.000 0.000 0.398 53 V C 0.796 176.902 176.094 0.019 0.000 0.675 53 V CA 0.661 62.974 62.300 0.021 0.000 1.614 53 V CB -2.185 29.658 31.823 0.033 0.000 1.958 53 V HN 0.911 nan 8.190 nan 0.000 0.477 54 A N 1.784 124.614 122.820 0.017 0.000 5.479 54 A HA 0.045 4.365 4.320 0.000 0.000 0.301 54 A C 1.367 178.959 177.584 0.013 0.000 1.961 54 A CA 1.502 53.547 52.037 0.014 0.000 0.716 54 A CB -1.548 17.459 19.000 0.012 0.000 1.266 54 A HN 2.623 nan 8.150 nan 0.000 0.372 55 G N -1.916 106.890 108.800 0.010 0.000 2.616 55 G HA2 0.572 4.532 3.960 0.000 0.000 0.268 55 G HA3 0.572 4.532 3.960 0.000 0.000 0.268 55 G C -0.056 174.849 174.900 0.009 0.000 1.213 55 G CA 0.924 46.029 45.100 0.009 0.000 0.926 55 G HN 1.758 nan 8.290 nan 0.000 0.523 56 Q N -1.336 118.469 119.800 0.007 0.000 3.243 56 Q HA -0.134 4.206 4.340 0.000 0.000 0.024 56 Q C -0.077 175.929 176.000 0.010 0.000 1.715 56 Q CA 0.804 56.610 55.803 0.006 0.000 0.236 56 Q CB -0.455 28.284 28.738 0.002 0.000 0.647 56 Q HN 0.851 nan 8.270 nan 0.000 0.322 57 E N 0.284 120.490 120.200 0.009 0.000 4.495 57 E HA 0.720 5.070 4.350 0.000 0.000 0.377 57 E C 0.246 176.856 176.600 0.016 0.000 1.395 57 E CA -0.581 55.828 56.400 0.015 0.000 2.229 57 E CB 0.580 30.288 29.700 0.013 0.000 1.608 57 E HN 0.484 nan 8.360 nan 0.000 0.797 58 I N 0.665 121.248 120.570 0.022 0.000 2.725 58 I HA -0.050 4.120 4.170 0.000 0.000 0.289 58 I C -1.066 175.084 176.117 0.056 0.000 1.654 58 I CA -0.140 61.168 61.300 0.013 0.000 1.151 58 I CB 0.639 38.662 38.000 0.039 0.000 1.603 58 I HN 0.596 nan 8.210 nan 0.000 0.441 59 T N 3.822 118.367 114.554 -0.015 0.000 2.944 59 T HA 0.763 5.113 4.350 0.000 0.000 0.284 59 T C -0.871 173.795 174.700 -0.056 0.000 1.010 59 T CA -0.278 61.846 62.100 0.040 0.000 1.025 59 T CB 1.497 70.370 68.868 0.008 0.000 1.079 59 T HN 0.325 nan 8.240 nan 0.000 0.516 60 F N 0.599 120.528 119.950 -0.035 0.000 2.579 60 F HA 0.468 4.995 4.527 0.000 0.000 0.325 60 F C 0.369 176.162 175.800 -0.012 0.000 1.162 60 F CA -1.091 56.892 58.000 -0.027 0.000 0.946 60 F CB 2.139 41.115 39.000 -0.041 0.000 1.211 60 F HN 0.500 nan 8.300 nan 0.000 0.447 61 R N 3.302 123.862 120.500 0.101 0.000 3.710 61 R HA 0.395 4.735 4.340 0.000 0.000 0.201 61 R C -1.075 175.292 176.300 0.112 0.000 1.641 61 R CA 0.035 56.181 56.100 0.077 0.000 1.390 61 R CB -0.194 30.121 30.300 0.025 0.000 1.341 61 R HN 0.496 nan 8.270 nan 0.000 0.728 62 V N 1.686 121.685 119.914 0.142 0.000 2.973 62 V HA 0.721 4.841 4.120 0.000 0.000 0.314 62 V C -0.003 176.145 176.094 0.090 0.000 1.066 62 V CA -0.596 61.787 62.300 0.138 0.000 1.021 62 V CB 1.708 33.618 31.823 0.146 0.000 1.076 62 V HN 0.754 nan 8.190 nan 0.000 0.462 63 A N 3.498 126.370 122.820 0.086 0.000 2.351 63 A HA 0.626 4.946 4.320 0.000 0.000 0.257 63 A C 1.380 178.962 177.584 -0.004 0.000 1.087 63 A CA 0.328 52.383 52.037 0.029 0.000 0.798 63 A CB 0.602 19.602 19.000 0.000 0.000 1.033 63 A HN 1.649 nan 8.150 nan 0.000 0.488 64 A N 1.207 124.015 122.820 -0.020 0.000 2.024 64 A HA -0.101 4.219 4.320 0.000 0.000 0.220 64 A C 2.404 179.952 177.584 -0.060 0.000 1.164 64 A CA 2.463 54.487 52.037 -0.022 0.000 0.643 64 A CB -1.072 17.918 19.000 -0.017 0.000 0.806 64 A HN 1.641 nan 8.150 nan 0.000 0.451 65 S N 0.039 115.644 115.700 -0.159 0.000 2.348 65 S HA -0.226 4.244 4.470 0.000 0.000 0.221 65 S C 1.458 175.939 174.600 -0.199 0.000 1.033 65 S CA 1.488 59.528 58.200 -0.267 0.000 1.010 65 S CB -0.884 61.981 63.200 -0.559 0.000 0.891 65 S HN 0.758 nan 8.310 nan 0.000 0.442 66 H N 0.408 119.491 119.070 0.022 0.000 2.538 66 H HA 0.449 5.005 4.556 0.000 0.000 0.286 66 H C 1.316 176.652 175.328 0.013 0.000 1.035 66 H CA -0.019 56.039 56.048 0.015 0.000 1.169 66 H CB -0.280 29.490 29.762 0.013 0.000 1.417 66 H HN 0.299 nan 8.280 nan 0.000 0.567 67 I N 2.078 122.710 120.570 0.103 0.000 2.185 67 I HA -0.252 3.918 4.170 0.000 0.000 0.246 67 I C -0.281 175.932 176.117 0.159 0.000 1.088 67 I CA 1.219 62.583 61.300 0.106 0.000 1.347 67 I CB -0.789 37.271 38.000 0.101 0.000 1.041 67 I HN 0.333 nan 8.210 nan 0.000 0.415 68 P HA -0.194 nan 4.420 nan 0.000 0.216 68 P C 1.480 178.849 177.300 0.115 0.000 1.153 68 P CA 1.483 64.667 63.100 0.140 0.000 0.848 68 P CB -0.031 31.711 31.700 0.070 0.000 0.787 69 K N 0.519 120.963 120.400 0.073 0.000 2.089 69 K HA -0.131 4.189 4.320 0.000 0.000 0.210 69 K C 2.020 178.577 176.600 -0.072 0.000 1.048 69 K CA 1.380 57.671 56.287 0.006 0.000 0.926 69 K CB -1.419 31.072 32.500 -0.015 0.000 0.714 69 K HN -0.082 nan 8.250 nan 0.000 0.448 70 V N -0.051 119.773 119.914 -0.150 0.000 2.332 70 V HA -0.270 3.850 4.120 0.000 0.000 0.248 70 V C 1.910 177.773 176.094 -0.385 0.000 1.055 70 V CA 1.964 64.000 62.300 -0.440 0.000 1.038 70 V CB -0.664 30.751 31.823 -0.681 0.000 0.651 70 V HN 0.270 nan 8.190 nan 0.000 0.450 71 Y N 0.179 120.380 120.300 -0.165 0.000 2.200 71 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 71 Y C 2.711 178.562 175.900 -0.082 0.000 1.137 71 Y CA 1.690 59.726 58.100 -0.107 0.000 1.163 71 Y CB -0.267 38.152 38.460 -0.069 0.000 0.988 71 Y HN 0.224 nan 8.280 nan 0.000 0.518 72 E N 0.645 120.891 120.200 0.076 0.000 2.160 72 E HA -0.219 4.131 4.350 0.000 0.000 0.195 72 E C 1.971 178.563 176.600 -0.014 0.000 0.991 72 E CA 1.051 57.467 56.400 0.027 0.000 0.810 72 E CB -0.264 29.446 29.700 0.016 0.000 0.742 72 E HN 0.508 nan 8.360 nan 0.000 0.466 73 L N -0.040 121.144 121.223 -0.065 0.000 2.109 73 L HA -0.140 4.200 4.340 0.000 0.000 0.207 73 L C 2.525 179.363 176.870 -0.053 0.000 1.086 73 L CA 0.498 55.295 54.840 -0.072 0.000 0.760 73 L CB -0.092 41.888 42.059 -0.132 0.000 0.910 73 L HN 0.019 nan 8.230 nan 0.000 0.437 74 V N -0.592 119.275 119.914 -0.079 0.000 2.626 74 V HA -0.246 3.874 4.120 0.000 0.000 0.252 74 V C 2.353 178.446 176.094 -0.003 0.000 1.067 74 V CA 1.479 63.754 62.300 -0.042 0.000 1.081 74 V CB -0.357 31.428 31.823 -0.063 0.000 0.686 74 V HN 0.376 nan 8.190 nan 0.000 0.468 75 E N 0.585 120.790 120.200 0.008 0.000 2.072 75 E HA -0.127 4.223 4.350 0.000 0.000 0.191 75 E C 2.397 179.003 176.600 0.009 0.000 0.985 75 E CA 1.053 57.463 56.400 0.017 0.000 0.801 75 E CB -0.171 29.544 29.700 0.024 0.000 0.750 75 E HN 0.494 nan 8.360 nan 0.000 0.452 76 R N -0.247 120.256 120.500 0.003 0.000 2.237 76 R HA 0.047 4.387 4.340 0.000 0.000 0.219 76 R C 1.961 178.264 176.300 0.006 0.000 1.080 76 R CA 0.877 56.979 56.100 0.004 0.000 0.995 76 R CB -0.097 30.203 30.300 0.000 0.000 0.875 76 R HN 0.095 nan 8.270 nan 0.000 0.462 77 A N 1.265 124.089 122.820 0.007 0.000 2.072 77 A HA -0.029 4.291 4.320 0.000 0.000 0.216 77 A C 1.724 179.315 177.584 0.011 0.000 1.156 77 A CA 0.657 52.701 52.037 0.011 0.000 0.701 77 A CB 0.043 19.052 19.000 0.015 0.000 0.816 77 A HN -0.031 nan 8.150 nan 0.000 0.458 78 K N 0.024 120.431 120.400 0.011 0.000 2.097 78 K HA -0.090 4.230 4.320 0.000 0.000 0.206 78 K C 1.832 178.438 176.600 0.009 0.000 1.049 78 K CA 1.266 57.560 56.287 0.011 0.000 0.933 78 K CB -0.992 31.515 32.500 0.012 0.000 0.717 78 K HN 0.428 nan 8.250 nan 0.000 0.442 79 G N 0.582 109.387 108.800 0.008 0.000 2.776 79 G HA2 -0.025 3.935 3.960 0.000 0.000 0.209 79 G HA3 -0.025 3.935 3.960 0.000 0.000 0.209 79 G C 0.501 175.405 174.900 0.007 0.000 1.145 79 G CA -0.121 44.983 45.100 0.007 0.000 0.791 79 G HN 0.098 nan 8.290 nan 0.000 0.530 80 L N -0.048 121.179 121.223 0.008 0.000 2.331 80 L HA 0.517 4.857 4.340 0.000 0.000 0.275 80 L C -0.003 176.872 176.870 0.008 0.000 1.022 80 L CA -1.083 53.761 54.840 0.008 0.000 0.812 80 L CB 2.102 44.167 42.059 0.010 0.000 1.257 80 L HN -0.023 nan 8.230 nan 0.000 0.435 81 R N 3.581 124.085 120.500 0.007 0.000 2.205 81 R HA 0.570 4.910 4.340 0.000 0.000 0.342 81 R C -1.570 174.733 176.300 0.006 0.000 1.058 81 R CA -0.405 55.698 56.100 0.006 0.000 0.904 81 R CB 0.274 30.577 30.300 0.004 0.000 1.089 81 R HN 0.388 nan 8.270 nan 0.000 0.471 82 L N 1.490 122.717 121.223 0.006 0.000 2.397 82 L HA 0.681 5.021 4.340 0.000 0.000 0.251 82 L C 0.088 176.961 176.870 0.005 0.000 1.064 82 L CA -0.790 54.054 54.840 0.006 0.000 0.859 82 L CB 1.610 43.674 42.059 0.009 0.000 1.468 82 L HN 0.745 nan 8.230 nan 0.000 0.411 83 E N -0.068 120.134 120.200 0.004 0.000 0.356 83 E HA 0.250 4.600 4.350 0.000 0.000 0.134 83 E C 0.135 176.735 176.600 0.001 0.000 2.528 83 E CA 0.068 56.470 56.400 0.003 0.000 1.496 83 E CB -0.691 29.010 29.700 0.003 0.000 0.410 83 E HN 1.380 nan 8.360 nan 0.000 0.900 84 G N 1.649 110.449 108.800 0.000 0.000 2.305 84 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 84 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 84 G C 0.527 175.425 174.900 -0.003 0.000 1.036 84 G CA 0.871 45.970 45.100 -0.001 0.000 0.887 84 G HN 0.861 nan 8.290 nan 0.000 0.505 85 L N -1.523 119.699 121.223 -0.003 0.000 3.762 85 L HA -0.198 4.142 4.340 0.000 0.000 0.460 85 L C 0.760 177.626 176.870 -0.007 0.000 1.255 85 L CA 0.840 55.677 54.840 -0.004 0.000 0.783 85 L CB -1.337 40.719 42.059 -0.005 0.000 1.600 85 L HN 0.411 nan 8.230 nan 0.000 0.862 86 S N -0.033 115.663 115.700 -0.007 0.000 2.912 86 S HA 0.240 4.710 4.470 0.000 0.000 0.184 86 S C -1.038 173.553 174.600 -0.014 0.000 1.390 86 S CA -0.860 57.334 58.200 -0.010 0.000 1.088 86 S CB 0.657 63.852 63.200 -0.007 0.000 1.284 86 S HN 0.368 nan 8.310 nan 0.000 0.502 87 P HA -0.184 nan 4.420 nan 0.000 0.208 87 P C 1.532 178.809 177.300 -0.039 0.000 1.195 87 P CA 1.117 64.203 63.100 -0.024 0.000 0.927 87 P CB 0.216 31.902 31.700 -0.024 0.000 0.778 88 K N 0.423 120.796 120.400 -0.045 0.000 2.148 88 K HA -0.143 4.177 4.320 0.000 0.000 0.204 88 K C 2.032 178.599 176.600 -0.056 0.000 1.050 88 K CA 1.341 57.590 56.287 -0.064 0.000 0.942 88 K CB -0.181 32.285 32.500 -0.058 0.000 0.724 88 K HN 0.141 nan 8.250 nan 0.000 0.446 89 E N 0.749 120.928 120.200 -0.036 0.000 2.153 89 E HA -0.186 4.164 4.350 0.000 0.000 0.194 89 E C 2.020 178.607 176.600 -0.021 0.000 0.988 89 E CA 0.774 57.159 56.400 -0.026 0.000 0.811 89 E CB -0.061 29.628 29.700 -0.018 0.000 0.746 89 E HN 0.220 nan 8.360 nan 0.000 0.466 90 I N 1.813 122.372 120.570 -0.019 0.000 2.072 90 I HA -0.266 3.904 4.170 0.000 0.000 0.235 90 I C 2.434 178.550 176.117 -0.002 0.000 1.058 90 I CA 1.356 62.654 61.300 -0.003 0.000 1.320 90 I CB -1.105 36.899 38.000 0.006 0.000 1.047 90 I HN 0.074 nan 8.210 nan 0.000 0.397 91 K N 0.852 121.234 120.400 -0.030 0.000 2.056 91 K HA -0.371 3.949 4.320 0.000 0.000 0.225 91 K C 2.130 178.710 176.600 -0.034 0.000 1.053 91 K CA 3.048 59.292 56.287 -0.072 0.000 0.966 91 K CB -0.206 32.155 32.500 -0.230 0.000 0.735 91 K HN 0.120 nan 8.250 nan 0.000 0.455 92 K N 1.207 121.578 120.400 -0.048 0.000 1.977 92 K HA -0.184 4.136 4.320 0.000 0.000 0.218 92 K C 1.645 178.243 176.600 -0.002 0.000 1.051 92 K CA 2.382 58.653 56.287 -0.027 0.000 0.953 92 K CB -0.552 31.929 32.500 -0.031 0.000 0.727 92 K HN 0.227 nan 8.250 nan 0.000 0.445 93 E N 0.253 120.453 120.200 -0.001 0.000 2.455 93 E HA -0.149 4.201 4.350 0.000 0.000 0.202 93 E C 1.049 177.661 176.600 0.020 0.000 1.045 93 E CA 0.520 56.925 56.400 0.007 0.000 0.872 93 E CB -0.217 29.486 29.700 0.004 0.000 0.792 93 E HN 0.389 nan 8.360 nan 0.000 0.542 94 L N 1.465 122.709 121.223 0.034 0.000 2.862 94 L HA 0.039 4.379 4.340 0.000 0.000 0.240 94 L C -0.057 176.855 176.870 0.070 0.000 1.283 94 L CA -0.224 54.653 54.840 0.062 0.000 1.117 94 L CB -0.111 42.016 42.059 0.113 0.000 1.444 94 L HN 0.039 nan 8.230 nan 0.000 0.456 95 L N 0.000 121.248 121.223 0.042 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.861 54.840 0.036 0.000 0.813 95 L CB 0.000 42.077 42.059 0.029 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502