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 2ux9_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFALE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.886 174.900 -0.023 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 3 K N -0.339 120.040 120.400 -0.035 0.000 2.469 3 K HA 0.426 4.747 4.320 0.001 0.000 0.274 3 K C -0.575 175.937 176.600 -0.147 0.000 0.983 3 K CA -0.008 56.201 56.287 -0.129 0.000 0.974 3 K CB 0.533 32.933 32.500 -0.166 0.000 0.913 3 K HN 0.278 nan 8.250 nan 0.000 0.493 4 V N 4.615 124.363 119.914 -0.277 0.000 2.604 4 V HA 0.351 4.471 4.120 0.001 0.000 0.305 4 V C -1.195 174.670 176.094 -0.382 0.000 1.043 4 V CA -0.782 61.411 62.300 -0.178 0.000 0.888 4 V CB 1.222 32.989 31.823 -0.094 0.000 0.995 4 V HN 0.665 nan 8.190 nan 0.000 0.429 5 Y N 2.313 122.603 120.300 -0.017 0.000 2.487 5 Y HA 0.723 5.274 4.550 0.001 0.000 0.337 5 Y C 0.098 175.886 175.900 -0.188 0.000 1.076 5 Y CA -0.927 57.139 58.100 -0.055 0.000 1.115 5 Y CB 1.876 40.436 38.460 0.167 0.000 1.235 5 Y HN 0.499 nan 8.280 nan 0.000 0.468 6 K N 1.810 121.990 120.400 -0.368 0.000 2.207 6 K HA 0.482 4.803 4.320 0.001 0.000 0.255 6 K C -1.616 174.692 176.600 -0.487 0.000 0.941 6 K CA -0.722 55.262 56.287 -0.505 0.000 0.825 6 K CB 1.054 33.042 32.500 -0.852 0.000 1.119 6 K HN 0.567 nan 8.250 nan 0.000 0.430 7 K N 2.484 122.760 120.400 -0.208 0.000 2.292 7 K HA 0.479 4.800 4.320 0.001 0.000 0.257 7 K C -1.033 175.559 176.600 -0.014 0.000 0.940 7 K CA -1.132 55.077 56.287 -0.130 0.000 0.811 7 K CB 1.814 34.278 32.500 -0.060 0.000 1.120 7 K HN 0.475 nan 8.250 nan 0.000 0.428 8 V N -1.069 118.880 119.914 0.059 0.000 2.864 8 V HA 0.484 4.605 4.120 0.001 0.000 0.314 8 V C -0.612 175.505 176.094 0.038 0.000 1.073 8 V CA -0.925 61.423 62.300 0.081 0.000 0.956 8 V CB 1.824 33.737 31.823 0.150 0.000 1.023 8 V HN 0.826 nan 8.190 nan 0.000 0.435 9 E N 2.659 122.878 120.200 0.031 0.000 2.109 9 E HA 0.658 5.009 4.350 0.001 0.000 0.278 9 E C -1.341 175.267 176.600 0.014 0.000 0.954 9 E CA -0.555 55.858 56.400 0.021 0.000 0.779 9 E CB 1.347 31.061 29.700 0.023 0.000 1.093 9 E HN 0.760 nan 8.360 nan 0.000 0.401 10 L N 3.013 124.239 121.223 0.005 0.000 2.301 10 L HA 0.625 4.965 4.340 0.001 0.000 0.264 10 L C -0.847 176.020 176.870 -0.006 0.000 1.016 10 L CA -1.337 53.499 54.840 -0.006 0.000 0.821 10 L CB 2.131 44.176 42.059 -0.024 0.000 1.346 10 L HN 0.283 nan 8.230 nan 0.000 0.429 11 V N 0.534 120.443 119.914 -0.009 0.000 2.409 11 V HA 0.528 4.649 4.120 0.001 0.000 0.290 11 V C 0.351 176.437 176.094 -0.014 0.000 1.017 11 V CA -0.565 61.733 62.300 -0.005 0.000 0.841 11 V CB 1.296 33.122 31.823 0.004 0.000 1.003 11 V HN 0.861 nan 8.190 nan 0.000 0.426 12 G N 2.755 111.542 108.800 -0.022 0.000 2.400 12 G HA2 0.659 4.619 3.960 0.001 0.000 0.301 12 G HA3 0.659 4.619 3.960 0.001 0.000 0.301 12 G C -0.049 174.850 174.900 -0.002 0.000 1.154 12 G CA -0.050 45.033 45.100 -0.027 0.000 0.852 12 G HN 0.792 nan 8.290 nan 0.000 0.511 13 T N -2.099 112.458 114.554 0.005 0.000 2.907 13 T HA 0.761 5.112 4.350 0.001 0.000 0.292 13 T C -0.495 174.228 174.700 0.039 0.000 1.043 13 T CA -0.785 61.334 62.100 0.032 0.000 1.003 13 T CB 2.102 70.984 68.868 0.024 0.000 1.084 13 T HN 1.091 nan 8.240 nan 0.000 0.483 14 S N -0.031 115.721 115.700 0.087 0.000 2.543 14 S HA 0.317 4.788 4.470 0.001 0.000 0.274 14 S C 0.122 174.826 174.600 0.173 0.000 1.149 14 S CA -0.632 57.624 58.200 0.094 0.000 0.866 14 S CB 1.754 64.991 63.200 0.062 0.000 1.111 14 S HN 0.829 nan 8.310 nan 0.000 0.457 15 E N 1.345 121.617 120.200 0.121 0.000 2.358 15 E HA -0.018 4.333 4.350 0.001 0.000 0.195 15 E C 0.984 177.719 176.600 0.225 0.000 1.010 15 E CA 0.536 57.013 56.400 0.128 0.000 0.856 15 E CB 0.206 29.942 29.700 0.059 0.000 0.795 15 E HN 0.528 nan 8.360 nan 0.000 0.504 16 E N -0.041 120.266 120.200 0.178 0.000 2.127 16 E HA 0.125 4.476 4.350 0.001 0.000 0.191 16 E C 1.036 177.656 176.600 0.033 0.000 0.964 16 E CA 0.668 57.135 56.400 0.112 0.000 0.832 16 E CB 0.686 30.406 29.700 0.034 0.000 0.790 16 E HN 0.178 nan 8.360 nan 0.000 0.465 17 G N -0.697 108.015 108.800 -0.146 0.000 2.349 17 G HA2 0.264 4.224 3.960 0.001 0.000 0.294 17 G HA3 0.264 4.224 3.960 0.001 0.000 0.294 17 G C 0.120 174.709 174.900 -0.518 0.000 1.380 17 G CA -0.666 44.081 45.100 -0.589 0.000 0.811 17 G HN 0.009 nan 8.290 nan 0.000 0.519 18 L N -0.318 120.596 121.223 -0.516 0.000 2.056 18 L HA 0.027 4.368 4.340 0.001 0.000 0.207 18 L C 2.776 179.555 176.870 -0.151 0.000 1.078 18 L CA 1.475 56.149 54.840 -0.277 0.000 0.749 18 L CB -0.310 41.629 42.059 -0.200 0.000 0.901 18 L HN 0.614 nan 8.230 nan 0.000 0.433 19 E N 0.539 120.659 120.200 -0.133 0.000 2.077 19 E HA -0.187 4.163 4.350 0.001 0.000 0.193 19 E C 2.279 178.821 176.600 -0.096 0.000 0.989 19 E CA 1.391 57.736 56.400 -0.092 0.000 0.800 19 E CB -0.320 29.341 29.700 -0.065 0.000 0.746 19 E HN 0.441 nan 8.360 nan 0.000 0.452 20 A N 0.906 123.670 122.820 -0.093 0.000 1.933 20 A HA -0.073 4.247 4.320 0.001 0.000 0.218 20 A C 2.345 179.890 177.584 -0.065 0.000 1.175 20 A CA 1.733 53.729 52.037 -0.069 0.000 0.628 20 A CB -0.768 18.203 19.000 -0.049 0.000 0.814 20 A HN 0.288 nan 8.150 nan 0.000 0.444 21 A N 0.012 122.794 122.820 -0.063 0.000 1.902 21 A HA -0.067 4.254 4.320 0.001 0.000 0.217 21 A C 2.109 179.643 177.584 -0.083 0.000 1.181 21 A CA 1.481 53.493 52.037 -0.041 0.000 0.623 21 A CB -0.591 18.409 19.000 -0.001 0.000 0.818 21 A HN 0.486 nan 8.150 nan 0.000 0.443 22 I N -0.444 120.052 120.570 -0.124 0.000 2.179 22 I HA -0.291 3.880 4.170 0.001 0.000 0.242 22 I C 2.721 178.698 176.117 -0.233 0.000 1.088 22 I CA 1.298 62.466 61.300 -0.220 0.000 1.357 22 I CB -0.343 37.477 38.000 -0.300 0.000 1.051 22 I HN 0.362 nan 8.210 nan 0.000 0.409 23 Q N 0.487 120.183 119.800 -0.172 0.000 2.170 23 Q HA -0.165 4.176 4.340 0.001 0.000 0.203 23 Q C 2.459 178.394 176.000 -0.108 0.000 0.976 23 Q CA 1.706 57.426 55.803 -0.139 0.000 0.858 23 Q CB -0.344 28.338 28.738 -0.094 0.000 0.907 23 Q HN 0.590 nan 8.270 nan 0.000 0.433 24 A N 1.189 123.956 122.820 -0.088 0.000 1.902 24 A HA -0.098 4.223 4.320 0.001 0.000 0.217 24 A C 2.356 179.895 177.584 -0.075 0.000 1.181 24 A CA 1.827 53.824 52.037 -0.066 0.000 0.623 24 A CB -0.639 18.334 19.000 -0.045 0.000 0.818 24 A HN 0.371 nan 8.150 nan 0.000 0.443 25 A N -0.214 122.551 122.820 -0.092 0.000 1.902 25 A HA -0.045 4.276 4.320 0.001 0.000 0.217 25 A C 2.161 179.682 177.584 -0.105 0.000 1.181 25 A CA 1.521 53.503 52.037 -0.092 0.000 0.623 25 A CB -0.609 18.330 19.000 -0.101 0.000 0.818 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 L N -0.948 120.192 121.223 -0.137 0.000 2.093 26 L HA -0.152 4.189 4.340 0.001 0.000 0.208 26 L C 3.059 179.874 176.870 -0.092 0.000 1.085 26 L CA 0.913 55.678 54.840 -0.125 0.000 0.755 26 L CB -0.586 41.380 42.059 -0.156 0.000 0.904 26 L HN 0.449 nan 8.230 nan 0.000 0.435 27 A N 0.336 123.106 122.820 -0.083 0.000 1.898 27 A HA -0.234 4.087 4.320 0.001 0.000 0.216 27 A C 2.362 179.907 177.584 -0.065 0.000 1.181 27 A CA 1.700 53.698 52.037 -0.066 0.000 0.620 27 A CB -0.419 18.547 19.000 -0.056 0.000 0.819 27 A HN 0.280 nan 8.150 nan 0.000 0.442 28 R N 0.390 120.850 120.500 -0.067 0.000 2.075 28 R HA 0.021 4.361 4.340 0.001 0.000 0.232 28 R C 2.110 178.362 176.300 -0.080 0.000 1.126 28 R CA 1.960 58.022 56.100 -0.064 0.000 0.963 28 R CB -1.058 29.209 30.300 -0.056 0.000 0.858 28 R HN 0.360 nan 8.270 nan 0.000 0.435 29 A N 0.825 123.589 122.820 -0.093 0.000 1.908 29 A HA -0.179 4.142 4.320 0.001 0.000 0.218 29 A C 2.270 179.769 177.584 -0.141 0.000 1.181 29 A CA 1.674 53.636 52.037 -0.124 0.000 0.627 29 A CB -0.661 18.263 19.000 -0.126 0.000 0.818 29 A HN 0.426 nan 8.150 nan 0.000 0.445 30 R N -0.011 120.422 120.500 -0.111 0.000 2.193 30 R HA -0.112 4.229 4.340 0.001 0.000 0.229 30 R C 1.806 178.047 176.300 -0.099 0.000 1.110 30 R CA 1.497 57.534 56.100 -0.105 0.000 0.988 30 R CB -0.208 30.047 30.300 -0.075 0.000 0.871 30 R HN 0.545 nan 8.270 nan 0.000 0.458 31 K N -0.715 119.632 120.400 -0.088 0.000 2.147 31 K HA -0.096 4.225 4.320 0.001 0.000 0.205 31 K C 1.622 178.172 176.600 -0.084 0.000 1.049 31 K CA 1.931 58.173 56.287 -0.075 0.000 0.936 31 K CB 0.146 32.608 32.500 -0.062 0.000 0.722 31 K HN 0.388 nan 8.250 nan 0.000 0.446 32 T N -2.971 111.518 114.554 -0.109 0.000 2.969 32 T HA 0.263 4.613 4.350 0.001 0.000 0.258 32 T C 0.472 175.074 174.700 -0.163 0.000 0.962 32 T CA -0.422 61.609 62.100 -0.114 0.000 0.903 32 T CB 0.234 69.044 68.868 -0.097 0.000 1.177 32 T HN -0.123 nan 8.240 nan 0.000 0.511 33 L N 1.865 122.951 121.223 -0.230 0.000 2.329 33 L HA 0.655 4.996 4.340 0.001 0.000 0.279 33 L C -0.013 176.682 176.870 -0.290 0.000 1.014 33 L CA -1.160 53.463 54.840 -0.361 0.000 0.814 33 L CB 1.966 43.643 42.059 -0.636 0.000 1.257 33 L HN -0.006 nan 8.230 nan 0.000 0.424 34 R N 1.294 121.635 120.500 -0.265 0.000 2.720 34 R HA 0.471 4.811 4.340 0.001 0.000 0.272 34 R C -0.460 175.738 176.300 -0.170 0.000 0.991 34 R CA -0.945 54.967 56.100 -0.312 0.000 1.010 34 R CB 0.957 30.976 30.300 -0.469 0.000 1.141 34 R HN 0.640 nan 8.270 nan 0.000 0.494 35 H N -0.389 118.721 119.070 0.067 0.000 2.886 35 H HA -0.150 4.407 4.556 0.001 0.000 0.294 35 H C -0.534 174.923 175.328 0.215 0.000 1.246 35 H CA 0.268 56.404 56.048 0.147 0.000 1.142 35 H CB -1.838 28.030 29.762 0.176 0.000 1.358 35 H HN 0.435 nan 8.280 nan 0.000 0.406 36 L N 1.189 122.520 121.223 0.180 0.000 2.513 36 L HA -0.004 4.337 4.340 0.001 0.000 0.272 36 L C 1.241 178.248 176.870 0.229 0.000 1.187 36 L CA 0.604 55.550 54.840 0.177 0.000 0.895 36 L CB 0.448 42.537 42.059 0.049 0.000 1.147 36 L HN 0.128 nan 8.230 nan 0.000 0.483 37 D N 1.521 122.090 120.400 0.281 0.000 2.753 37 D HA 0.107 4.747 4.640 0.001 0.000 0.291 37 D C -0.285 176.265 176.300 0.417 0.000 1.075 37 D CA 0.488 54.712 54.000 0.373 0.000 0.946 37 D CB 0.532 41.661 40.800 0.548 0.000 1.376 37 D HN 0.543 nan 8.370 nan 0.000 0.482 38 W N 0.950 122.324 121.300 0.123 0.000 3.042 38 W HA 0.599 5.259 4.660 0.001 0.000 0.342 38 W C -1.744 174.872 176.519 0.161 0.000 1.240 38 W CA -1.364 56.016 57.345 0.057 0.000 1.166 38 W CB 0.447 29.864 29.460 -0.072 0.000 1.469 38 W HN -0.160 nan 8.180 nan 0.000 0.579 39 F N -0.146 119.833 119.950 0.049 0.000 2.613 39 F HA 0.835 5.362 4.527 0.001 0.000 0.314 39 F C -1.119 174.749 175.800 0.113 0.000 1.075 39 F CA -1.651 56.305 58.000 -0.073 0.000 0.945 39 F CB 2.091 41.067 39.000 -0.039 0.000 1.310 39 F HN 0.471 nan 8.300 nan 0.000 0.467 40 E N 1.498 121.836 120.200 0.230 0.000 2.260 40 E HA 0.462 4.812 4.350 0.001 0.000 0.266 40 E C -1.537 175.194 176.600 0.219 0.000 0.887 40 E CA -1.097 55.410 56.400 0.179 0.000 0.777 40 E CB 2.792 32.595 29.700 0.172 0.000 1.205 40 E HN 0.532 nan 8.360 nan 0.000 0.414 41 V N 4.526 124.569 119.914 0.215 0.000 2.470 41 V HA 0.021 4.141 4.120 0.001 0.000 0.276 41 V C 0.979 177.135 176.094 0.104 0.000 1.040 41 V CA 0.043 62.442 62.300 0.164 0.000 1.008 41 V CB 0.814 32.732 31.823 0.158 0.000 0.990 41 V HN 0.646 nan 8.190 nan 0.000 0.477 42 K N 2.925 123.375 120.400 0.084 0.000 2.244 42 K HA 0.312 4.633 4.320 0.001 0.000 0.200 42 K C 0.438 177.070 176.600 0.052 0.000 1.052 42 K CA 0.665 56.990 56.287 0.063 0.000 0.980 42 K CB 0.574 33.107 32.500 0.055 0.000 0.838 42 K HN 0.716 nan 8.250 nan 0.000 0.481 43 E N -0.065 120.166 120.200 0.052 0.000 2.392 43 E HA 0.408 4.759 4.350 0.001 0.000 0.279 43 E C -1.070 175.561 176.600 0.051 0.000 0.964 43 E CA -0.470 55.958 56.400 0.046 0.000 0.777 43 E CB 2.567 32.290 29.700 0.038 0.000 1.249 43 E HN -0.089 nan 8.360 nan 0.000 0.449 44 I N 2.249 122.851 120.570 0.054 0.000 2.418 44 I HA 0.464 4.635 4.170 0.001 0.000 0.287 44 I C -0.126 176.028 176.117 0.062 0.000 1.008 44 I CA -0.412 60.928 61.300 0.067 0.000 1.104 44 I CB 1.345 39.392 38.000 0.078 0.000 1.264 44 I HN 0.267 nan 8.210 nan 0.000 0.438 45 R N 3.448 123.985 120.500 0.061 0.000 2.987 45 R HA 0.944 5.285 4.340 0.001 0.000 0.248 45 R C -0.472 175.847 176.300 0.032 0.000 1.264 45 R CA -1.213 54.911 56.100 0.039 0.000 1.026 45 R CB 2.207 32.522 30.300 0.024 0.000 1.286 45 R HN 0.754 nan 8.270 nan 0.000 0.483 46 G N -0.339 108.456 108.800 -0.008 0.000 2.349 46 G HA2 0.329 4.290 3.960 0.001 0.000 0.294 46 G HA3 0.329 4.290 3.960 0.001 0.000 0.294 46 G C -1.289 173.570 174.900 -0.068 0.000 1.380 46 G CA -0.620 44.449 45.100 -0.053 0.000 0.811 46 G HN 0.588 nan 8.290 nan 0.000 0.519 47 T N -1.726 112.772 114.554 -0.093 0.000 2.945 47 T HA 0.793 5.144 4.350 0.001 0.000 0.286 47 T C -0.141 174.496 174.700 -0.105 0.000 1.025 47 T CA -0.696 61.357 62.100 -0.079 0.000 1.039 47 T CB 1.692 70.525 68.868 -0.059 0.000 1.068 47 T HN 0.560 nan 8.240 nan 0.000 0.497 48 I N 0.931 121.456 120.570 -0.075 0.000 2.474 48 I HA 0.672 4.843 4.170 0.001 0.000 0.294 48 I C 0.704 176.788 176.117 -0.056 0.000 1.005 48 I CA -0.808 60.449 61.300 -0.073 0.000 1.113 48 I CB 1.966 39.933 38.000 -0.055 0.000 1.289 48 I HN 0.987 nan 8.210 nan 0.000 0.436 49 G N 3.187 111.954 108.800 -0.055 0.000 3.222 49 G HA2 0.333 4.294 3.960 0.001 0.000 0.263 49 G HA3 0.333 4.294 3.960 0.001 0.000 0.263 49 G C 0.124 175.005 174.900 -0.032 0.000 1.312 49 G CA -0.259 44.818 45.100 -0.040 0.000 0.934 49 G HN 0.606 nan 8.290 nan 0.000 0.577 50 E N -0.419 119.766 120.200 -0.024 0.000 2.204 50 E HA -0.027 4.323 4.350 0.001 0.000 0.194 50 E C 2.095 178.685 176.600 -0.017 0.000 0.989 50 E CA 0.949 57.338 56.400 -0.018 0.000 0.824 50 E CB 0.057 29.749 29.700 -0.013 0.000 0.756 50 E HN 0.368 nan 8.360 nan 0.000 0.477 51 A N 0.473 123.280 122.820 -0.021 0.000 2.337 51 A HA 0.433 4.753 4.320 0.001 0.000 0.227 51 A C 1.120 178.690 177.584 -0.022 0.000 1.259 51 A CA 0.672 52.700 52.037 -0.016 0.000 0.870 51 A CB -0.130 18.863 19.000 -0.012 0.000 0.927 51 A HN 0.298 nan 8.150 nan 0.000 0.497 52 G N -0.957 107.823 108.800 -0.033 0.000 2.742 52 G HA2 -0.198 3.762 3.960 0.001 0.000 0.255 52 G HA3 -0.198 3.762 3.960 0.001 0.000 0.255 52 G C 0.092 174.940 174.900 -0.087 0.000 1.322 52 G CA -0.271 44.802 45.100 -0.046 0.000 0.967 52 G HN 0.827 nan 8.290 nan 0.000 0.556 53 V N 2.655 122.488 119.914 -0.134 0.000 2.599 53 V HA 0.306 4.427 4.120 0.001 0.000 0.300 53 V C 1.667 177.639 176.094 -0.203 0.000 1.034 53 V CA 1.877 64.016 62.300 -0.268 0.000 1.115 53 V CB 1.250 32.721 31.823 -0.585 0.000 0.934 53 V HN 0.914 nan 8.190 nan 0.000 0.485 54 K N 3.379 123.669 120.400 -0.184 0.000 2.161 54 K HA 0.159 4.480 4.320 0.001 0.000 0.205 54 K C 0.346 176.874 176.600 -0.120 0.000 1.035 54 K CA 0.518 56.736 56.287 -0.115 0.000 0.970 54 K CB 0.466 32.919 32.500 -0.079 0.000 0.866 54 K HN 0.700 nan 8.250 nan 0.000 0.461 55 E N 0.317 120.427 120.200 -0.151 0.000 2.256 55 E HA 0.160 4.511 4.350 0.001 0.000 0.268 55 E C -1.491 175.007 176.600 -0.170 0.000 0.877 55 E CA -0.676 55.664 56.400 -0.100 0.000 0.757 55 E CB 1.488 31.168 29.700 -0.033 0.000 1.183 55 E HN 0.131 nan 8.360 nan 0.000 0.418 56 Y N 1.123 121.419 120.300 -0.007 0.000 2.319 56 Y HA 0.165 4.716 4.550 0.001 0.000 0.328 56 Y C 0.710 176.604 175.900 -0.009 0.000 1.133 56 Y CA 0.089 58.185 58.100 -0.006 0.000 1.265 56 Y CB 0.897 39.353 38.460 -0.006 0.000 1.218 56 Y HN 0.177 nan 8.280 nan 0.000 0.508 57 Q N 2.487 122.367 119.800 0.133 0.000 2.347 57 Q HA 0.472 4.812 4.340 0.001 0.000 0.265 57 Q C -1.486 174.555 176.000 0.068 0.000 1.024 57 Q CA -0.649 55.197 55.803 0.072 0.000 0.731 57 Q CB 2.050 30.809 28.738 0.036 0.000 1.245 57 Q HN 0.420 nan 8.270 nan 0.000 0.472 58 V N 3.324 123.268 119.914 0.050 0.000 2.333 58 V HA 0.273 4.393 4.120 0.001 0.000 0.274 58 V C -0.012 176.095 176.094 0.022 0.000 1.028 58 V CA -0.721 61.601 62.300 0.036 0.000 0.851 58 V CB 1.439 33.271 31.823 0.015 0.000 1.000 58 V HN 0.491 nan 8.190 nan 0.000 0.456 59 V N 7.342 127.275 119.914 0.032 0.000 2.432 59 V HA 0.484 4.604 4.120 0.001 0.000 0.271 59 V C -0.164 175.955 176.094 0.041 0.000 1.046 59 V CA -0.310 62.008 62.300 0.029 0.000 0.945 59 V CB 0.922 32.764 31.823 0.032 0.000 0.992 59 V HN 0.747 nan 8.190 nan 0.000 0.471 60 L N 2.721 123.965 121.223 0.035 0.000 2.434 60 L HA 0.763 5.104 4.340 0.001 0.000 0.260 60 L C -0.635 176.263 176.870 0.047 0.000 0.983 60 L CA -1.031 53.847 54.840 0.063 0.000 0.820 60 L CB 1.812 43.918 42.059 0.077 0.000 1.361 60 L HN 0.484 nan 8.230 nan 0.000 0.410 61 E N 1.068 121.304 120.200 0.060 0.000 2.249 61 E HA 0.663 5.013 4.350 0.001 0.000 0.280 61 E C -1.177 175.398 176.600 -0.042 0.000 1.016 61 E CA -0.863 55.545 56.400 0.012 0.000 0.830 61 E CB 2.299 32.010 29.700 0.017 0.000 1.081 61 E HN 0.508 nan 8.360 nan 0.000 0.395 62 V N 2.277 122.136 119.914 -0.091 0.000 2.409 62 V HA 0.494 4.615 4.120 0.001 0.000 0.291 62 V C 0.296 176.210 176.094 -0.300 0.000 1.020 62 V CA -0.772 61.437 62.300 -0.153 0.000 0.848 62 V CB 1.750 33.556 31.823 -0.028 0.000 0.990 62 V HN 0.764 nan 8.190 nan 0.000 0.430 63 G N 4.304 112.610 108.800 -0.823 0.000 2.343 63 G HA2 0.758 4.719 3.960 0.001 0.000 0.319 63 G HA3 0.758 4.719 3.960 0.001 0.000 0.319 63 G C -1.062 173.632 174.900 -0.344 0.000 1.126 63 G CA -0.394 43.997 45.100 -1.182 0.000 0.889 63 G HN 0.723 nan 8.290 nan 0.000 0.457 64 F N 0.661 120.554 119.950 -0.094 0.000 2.601 64 F HA 0.811 5.339 4.527 0.001 0.000 0.309 64 F C 0.026 176.007 175.800 0.301 0.000 1.089 64 F CA -1.860 56.233 58.000 0.155 0.000 0.940 64 F CB 1.497 40.544 39.000 0.079 0.000 1.273 64 F HN 0.668 nan 8.300 nan 0.000 0.450 65 A N 3.799 126.873 122.820 0.423 0.000 2.409 65 A HA 0.547 4.868 4.320 0.001 0.000 0.262 65 A C -0.378 177.206 177.584 -0.001 0.000 1.113 65 A CA -0.570 51.454 52.037 -0.020 0.000 0.790 65 A CB 0.104 19.055 19.000 -0.081 0.000 1.046 65 A HN 0.845 nan 8.150 nan 0.000 0.496 66 L N 2.943 124.058 121.223 -0.180 0.000 2.367 66 L HA 0.147 4.488 4.340 0.001 0.000 0.275 66 L C 0.886 177.701 176.870 -0.091 0.000 1.129 66 L CA -0.122 54.681 54.840 -0.062 0.000 0.839 66 L CB 0.469 42.464 42.059 -0.107 0.000 1.133 66 L HN 0.818 nan 8.230 nan 0.000 0.453 67 E N 0.000 120.200 120.200 0.000 0.000 2.725 67 E HA 0.000 4.351 4.350 0.001 0.000 0.291 67 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 67 E CB 0.000 29.743 29.700 0.072 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440