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 2vyx_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 K N -0.308 120.081 120.400 -0.019 0.000 2.440 3 K HA 0.437 4.757 4.320 0.000 0.000 0.270 3 K C -0.673 175.882 176.600 -0.076 0.000 0.980 3 K CA 0.178 56.408 56.287 -0.096 0.000 0.953 3 K CB 1.270 33.696 32.500 -0.123 0.000 0.925 3 K HN 0.208 nan 8.250 nan 0.000 0.497 4 V N 3.210 123.005 119.914 -0.199 0.000 2.656 4 V HA 0.313 4.433 4.120 0.000 0.000 0.307 4 V C -1.192 174.724 176.094 -0.296 0.000 1.051 4 V CA -0.912 61.320 62.300 -0.113 0.000 0.893 4 V CB 1.064 32.843 31.823 -0.073 0.000 0.999 4 V HN 0.549 nan 8.190 nan 0.000 0.426 5 Y N 2.304 122.557 120.300 -0.078 0.000 2.487 5 Y HA 0.688 5.238 4.550 0.000 0.000 0.337 5 Y C 0.133 175.879 175.900 -0.257 0.000 1.076 5 Y CA -1.014 56.993 58.100 -0.154 0.000 1.115 5 Y CB 1.723 40.172 38.460 -0.019 0.000 1.235 5 Y HN 0.533 nan 8.280 nan 0.000 0.468 6 K N 1.677 121.827 120.400 -0.416 0.000 2.259 6 K HA 0.550 4.870 4.320 0.000 0.000 0.252 6 K C -1.519 174.822 176.600 -0.430 0.000 0.936 6 K CA -0.791 55.216 56.287 -0.467 0.000 0.810 6 K CB 1.052 33.171 32.500 -0.636 0.000 1.143 6 K HN 0.619 nan 8.250 nan 0.000 0.427 7 K N 2.657 122.974 120.400 -0.139 0.000 2.292 7 K HA 0.375 4.695 4.320 0.000 0.000 0.257 7 K C -1.007 175.625 176.600 0.055 0.000 0.940 7 K CA -1.033 55.235 56.287 -0.031 0.000 0.811 7 K CB 1.919 34.434 32.500 0.025 0.000 1.120 7 K HN 0.441 nan 8.250 nan 0.000 0.428 8 V N -0.926 119.061 119.914 0.121 0.000 2.715 8 V HA 0.457 4.577 4.120 0.000 0.000 0.310 8 V C -0.488 175.654 176.094 0.081 0.000 1.054 8 V CA -0.944 61.427 62.300 0.119 0.000 0.928 8 V CB 1.773 33.696 31.823 0.167 0.000 1.007 8 V HN 0.822 nan 8.190 nan 0.000 0.437 9 E N 3.033 123.270 120.200 0.063 0.000 2.115 9 E HA 0.609 4.959 4.350 0.000 0.000 0.282 9 E C -1.286 175.337 176.600 0.039 0.000 0.987 9 E CA -0.507 55.924 56.400 0.052 0.000 0.797 9 E CB 1.133 30.861 29.700 0.047 0.000 1.086 9 E HN 0.753 nan 8.360 nan 0.000 0.397 10 L N 3.405 124.648 121.223 0.033 0.000 2.333 10 L HA 0.560 4.901 4.340 0.000 0.000 0.269 10 L C -0.765 176.114 176.870 0.014 0.000 1.010 10 L CA -1.320 53.530 54.840 0.016 0.000 0.818 10 L CB 2.102 44.161 42.059 0.000 0.000 1.306 10 L HN 0.297 nan 8.230 nan 0.000 0.430 11 V N 0.998 120.916 119.914 0.007 0.000 2.304 11 V HA 0.441 4.561 4.120 0.000 0.000 0.278 11 V C 0.524 176.617 176.094 -0.001 0.000 1.018 11 V CA -0.598 61.707 62.300 0.009 0.000 0.814 11 V CB 1.123 32.955 31.823 0.014 0.000 1.021 11 V HN 0.866 nan 8.190 nan 0.000 0.440 12 G N 3.030 111.824 108.800 -0.009 0.000 2.415 12 G HA2 0.575 4.536 3.960 0.000 0.000 0.269 12 G HA3 0.575 4.536 3.960 0.000 0.000 0.269 12 G C 0.073 174.977 174.900 0.007 0.000 1.209 12 G CA 0.087 45.177 45.100 -0.017 0.000 0.835 12 G HN 0.771 nan 8.290 nan 0.000 0.534 13 T N -1.802 112.758 114.554 0.010 0.000 2.906 13 T HA 0.755 5.105 4.350 0.000 0.000 0.295 13 T C -0.495 174.229 174.700 0.039 0.000 1.061 13 T CA -0.733 61.388 62.100 0.035 0.000 1.000 13 T CB 2.137 71.021 68.868 0.026 0.000 1.103 13 T HN 1.146 nan 8.240 nan 0.000 0.486 14 S N 0.297 116.045 115.700 0.080 0.000 2.542 14 S HA 0.311 4.781 4.470 0.000 0.000 0.276 14 S C -0.073 174.615 174.600 0.146 0.000 1.148 14 S CA -0.657 57.593 58.200 0.084 0.000 0.886 14 S CB 1.678 64.913 63.200 0.059 0.000 1.109 14 S HN 0.814 nan 8.310 nan 0.000 0.458 15 E N 1.491 121.751 120.200 0.101 0.000 2.478 15 E HA 0.036 4.386 4.350 0.000 0.000 0.194 15 E C 0.753 177.449 176.600 0.160 0.000 1.045 15 E CA 0.202 56.664 56.400 0.104 0.000 0.868 15 E CB 0.257 29.983 29.700 0.045 0.000 0.885 15 E HN 0.525 nan 8.360 nan 0.000 0.505 16 E N 0.232 120.520 120.200 0.147 0.000 2.127 16 E HA 0.125 4.475 4.350 0.000 0.000 0.191 16 E C 1.072 177.720 176.600 0.080 0.000 0.964 16 E CA 0.607 57.069 56.400 0.104 0.000 0.832 16 E CB 0.769 30.490 29.700 0.035 0.000 0.790 16 E HN 0.186 nan 8.360 nan 0.000 0.465 17 G N -0.699 108.077 108.800 -0.041 0.000 2.320 17 G HA2 0.217 4.177 3.960 0.000 0.000 0.296 17 G HA3 0.217 4.177 3.960 0.000 0.000 0.296 17 G C 0.145 174.713 174.900 -0.552 0.000 1.306 17 G CA -0.617 44.175 45.100 -0.513 0.000 0.836 17 G HN 0.013 nan 8.290 nan 0.000 0.517 18 L N -0.293 120.556 121.223 -0.624 0.000 2.005 18 L HA 0.008 4.348 4.340 0.000 0.000 0.207 18 L C 2.849 179.614 176.870 -0.174 0.000 1.072 18 L CA 1.711 56.343 54.840 -0.348 0.000 0.744 18 L CB -0.367 41.534 42.059 -0.263 0.000 0.895 18 L HN 0.661 nan 8.230 nan 0.000 0.433 19 E N 0.371 120.483 120.200 -0.146 0.000 2.085 19 E HA -0.207 4.143 4.350 0.000 0.000 0.194 19 E C 2.235 178.777 176.600 -0.097 0.000 0.994 19 E CA 1.398 57.740 56.400 -0.097 0.000 0.801 19 E CB -0.317 29.342 29.700 -0.068 0.000 0.743 19 E HN 0.453 nan 8.360 nan 0.000 0.453 20 A N 0.958 123.722 122.820 -0.094 0.000 1.940 20 A HA -0.146 4.174 4.320 0.000 0.000 0.219 20 A C 2.359 179.908 177.584 -0.058 0.000 1.176 20 A CA 1.896 53.894 52.037 -0.065 0.000 0.631 20 A CB -0.837 18.136 19.000 -0.045 0.000 0.814 20 A HN 0.301 nan 8.150 nan 0.000 0.446 21 A N -0.143 122.644 122.820 -0.056 0.000 1.898 21 A HA -0.053 4.267 4.320 0.000 0.000 0.216 21 A C 2.120 179.662 177.584 -0.070 0.000 1.181 21 A CA 1.469 53.488 52.037 -0.031 0.000 0.620 21 A CB -0.576 18.432 19.000 0.013 0.000 0.819 21 A HN 0.491 nan 8.150 nan 0.000 0.442 22 I N -0.459 120.045 120.570 -0.111 0.000 2.226 22 I HA -0.276 3.894 4.170 0.000 0.000 0.245 22 I C 2.683 178.671 176.117 -0.216 0.000 1.100 22 I CA 1.205 62.387 61.300 -0.197 0.000 1.374 22 I CB -0.314 37.524 38.000 -0.271 0.000 1.057 22 I HN 0.355 nan 8.210 nan 0.000 0.413 23 Q N 0.480 120.184 119.800 -0.160 0.000 2.170 23 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 23 Q C 2.450 178.390 176.000 -0.100 0.000 0.976 23 Q CA 1.659 57.383 55.803 -0.131 0.000 0.858 23 Q CB -0.321 28.364 28.738 -0.089 0.000 0.907 23 Q HN 0.581 nan 8.270 nan 0.000 0.433 24 A N 1.132 123.904 122.820 -0.081 0.000 1.902 24 A HA -0.082 4.238 4.320 0.000 0.000 0.217 24 A C 2.343 179.888 177.584 -0.066 0.000 1.181 24 A CA 1.782 53.784 52.037 -0.059 0.000 0.623 24 A CB -0.601 18.376 19.000 -0.038 0.000 0.818 24 A HN 0.365 nan 8.150 nan 0.000 0.443 25 A N -0.258 122.513 122.820 -0.081 0.000 1.902 25 A HA -0.021 4.299 4.320 0.000 0.000 0.217 25 A C 2.165 179.694 177.584 -0.091 0.000 1.181 25 A CA 1.477 53.467 52.037 -0.079 0.000 0.623 25 A CB -0.576 18.374 19.000 -0.084 0.000 0.818 25 A HN 0.466 nan 8.150 nan 0.000 0.443 26 L N -0.937 120.212 121.223 -0.124 0.000 2.093 26 L HA -0.146 4.194 4.340 0.000 0.000 0.208 26 L C 3.078 179.898 176.870 -0.083 0.000 1.085 26 L CA 0.926 55.697 54.840 -0.114 0.000 0.755 26 L CB -0.600 41.367 42.059 -0.154 0.000 0.904 26 L HN 0.450 nan 8.230 nan 0.000 0.435 27 A N 0.279 123.053 122.820 -0.076 0.000 1.933 27 A HA -0.248 4.072 4.320 0.000 0.000 0.218 27 A C 2.353 179.902 177.584 -0.059 0.000 1.175 27 A CA 1.782 53.783 52.037 -0.060 0.000 0.628 27 A CB -0.427 18.542 19.000 -0.052 0.000 0.814 27 A HN 0.273 nan 8.150 nan 0.000 0.444 28 R N 0.265 120.729 120.500 -0.060 0.000 2.075 28 R HA 0.042 4.382 4.340 0.000 0.000 0.232 28 R C 2.159 178.415 176.300 -0.073 0.000 1.126 28 R CA 1.890 57.955 56.100 -0.058 0.000 0.963 28 R CB -1.080 29.189 30.300 -0.050 0.000 0.858 28 R HN 0.363 nan 8.270 nan 0.000 0.435 29 A N 0.773 123.543 122.820 -0.083 0.000 1.908 29 A HA -0.214 4.106 4.320 0.000 0.000 0.218 29 A C 2.264 179.773 177.584 -0.125 0.000 1.181 29 A CA 1.830 53.800 52.037 -0.111 0.000 0.627 29 A CB -0.665 18.273 19.000 -0.102 0.000 0.818 29 A HN 0.440 nan 8.150 nan 0.000 0.445 30 R N -0.088 120.355 120.500 -0.096 0.000 2.193 30 R HA -0.115 4.225 4.340 0.000 0.000 0.229 30 R C 1.814 178.062 176.300 -0.087 0.000 1.110 30 R CA 1.663 57.711 56.100 -0.088 0.000 0.988 30 R CB -0.198 30.064 30.300 -0.064 0.000 0.871 30 R HN 0.534 nan 8.270 nan 0.000 0.458 31 K N -0.968 119.384 120.400 -0.080 0.000 2.288 31 K HA -0.044 4.276 4.320 0.000 0.000 0.201 31 K C 1.341 177.893 176.600 -0.079 0.000 1.048 31 K CA 1.641 57.886 56.287 -0.070 0.000 0.956 31 K CB 0.379 32.845 32.500 -0.057 0.000 0.746 31 K HN 0.390 nan 8.250 nan 0.000 0.461 32 T N -3.146 111.346 114.554 -0.104 0.000 3.009 32 T HA 0.274 4.624 4.350 0.000 0.000 0.267 32 T C 0.367 174.970 174.700 -0.163 0.000 0.942 32 T CA -0.444 61.588 62.100 -0.113 0.000 0.883 32 T CB 0.238 69.046 68.868 -0.099 0.000 1.192 32 T HN -0.135 nan 8.240 nan 0.000 0.524 33 L N 1.679 122.770 121.223 -0.220 0.000 2.346 33 L HA 0.691 5.031 4.340 0.000 0.000 0.274 33 L C -0.134 176.593 176.870 -0.240 0.000 1.007 33 L CA -1.219 53.419 54.840 -0.336 0.000 0.818 33 L CB 2.130 43.825 42.059 -0.607 0.000 1.284 33 L HN -0.005 nan 8.230 nan 0.000 0.424 34 R N 0.909 121.291 120.500 -0.197 0.000 2.787 34 R HA 0.480 4.820 4.340 0.000 0.000 0.271 34 R C -0.496 175.778 176.300 -0.044 0.000 0.993 34 R CA -0.998 54.992 56.100 -0.184 0.000 0.993 34 R CB 1.083 31.239 30.300 -0.241 0.000 1.155 34 R HN 0.623 nan 8.270 nan 0.000 0.486 35 H N -0.160 118.946 119.070 0.060 0.000 2.820 35 H HA -0.158 4.398 4.556 0.000 0.000 0.295 35 H C -0.492 174.945 175.328 0.181 0.000 1.187 35 H CA 0.321 56.440 56.048 0.118 0.000 1.144 35 H CB -1.608 28.228 29.762 0.123 0.000 1.354 35 H HN 0.438 nan 8.280 nan 0.000 0.395 36 L N 1.192 122.520 121.223 0.175 0.000 2.534 36 L HA -0.042 4.298 4.340 0.000 0.000 0.271 36 L C 1.306 178.285 176.870 0.181 0.000 1.178 36 L CA 0.627 55.562 54.840 0.158 0.000 0.907 36 L CB 0.409 42.498 42.059 0.050 0.000 1.164 36 L HN 0.140 nan 8.230 nan 0.000 0.482 37 D N 2.165 122.676 120.400 0.186 0.000 2.929 37 D HA 0.166 4.806 4.640 0.000 0.000 0.291 37 D C -0.224 176.253 176.300 0.295 0.000 1.086 37 D CA 0.761 54.920 54.000 0.265 0.000 0.971 37 D CB 0.626 41.679 40.800 0.422 0.000 1.275 37 D HN 0.307 nan 8.370 nan 0.000 0.469 38 F N -0.001 120.037 119.950 0.147 0.000 2.662 38 F HA 0.664 5.191 4.527 0.000 0.000 0.312 38 F C -1.426 174.480 175.800 0.177 0.000 1.113 38 F CA -1.742 56.306 58.000 0.080 0.000 0.951 38 F CB 1.043 40.017 39.000 -0.043 0.000 1.344 38 F HN -0.165 nan 8.300 nan 0.000 0.462 39 F N -0.852 119.231 119.950 0.220 0.000 2.613 39 F HA 0.828 5.355 4.527 0.000 0.000 0.314 39 F C -1.344 174.567 175.800 0.185 0.000 1.075 39 F CA -0.847 57.227 58.000 0.123 0.000 0.945 39 F CB 2.112 41.142 39.000 0.050 0.000 1.310 39 F HN 0.613 nan 8.300 nan 0.000 0.467 40 E N 1.975 122.366 120.200 0.319 0.000 2.281 40 E HA 0.346 4.696 4.350 0.000 0.000 0.266 40 E C -1.627 175.111 176.600 0.231 0.000 0.893 40 E CA -0.590 55.923 56.400 0.188 0.000 0.798 40 E CB 2.706 32.503 29.700 0.162 0.000 1.245 40 E HN 0.651 nan 8.360 nan 0.000 0.410 41 V N 5.742 125.785 119.914 0.214 0.000 2.470 41 V HA 0.081 4.201 4.120 0.000 0.000 0.276 41 V C 1.391 177.548 176.094 0.106 0.000 1.040 41 V CA 0.102 62.504 62.300 0.171 0.000 1.008 41 V CB 0.963 32.882 31.823 0.159 0.000 0.990 41 V HN 0.471 nan 8.190 nan 0.000 0.477 42 K N 3.288 123.743 120.400 0.091 0.000 2.242 42 K HA 0.211 4.531 4.320 0.000 0.000 0.200 42 K C 0.574 177.208 176.600 0.056 0.000 1.050 42 K CA 0.475 56.802 56.287 0.067 0.000 0.981 42 K CB 0.711 33.248 32.500 0.062 0.000 0.795 42 K HN 0.845 nan 8.250 nan 0.000 0.477 43 E N -0.022 120.213 120.200 0.059 0.000 2.378 43 E HA 0.287 4.637 4.350 0.000 0.000 0.283 43 E C -1.603 175.032 176.600 0.057 0.000 0.979 43 E CA -0.363 56.068 56.400 0.051 0.000 0.795 43 E CB 1.412 31.138 29.700 0.043 0.000 1.221 43 E HN -0.074 nan 8.360 nan 0.000 0.428 44 I N 4.156 124.761 120.570 0.060 0.000 2.382 44 I HA 0.545 4.715 4.170 0.000 0.000 0.286 44 I C 0.059 176.217 176.117 0.070 0.000 1.002 44 I CA -0.554 60.791 61.300 0.076 0.000 1.135 44 I CB 1.373 39.424 38.000 0.085 0.000 1.288 44 I HN 0.465 nan 8.210 nan 0.000 0.448 45 R N 3.577 124.118 120.500 0.069 0.000 2.947 45 R HA 0.937 5.277 4.340 0.000 0.000 0.253 45 R C -0.436 175.883 176.300 0.033 0.000 1.208 45 R CA -1.166 54.960 56.100 0.042 0.000 1.012 45 R CB 2.223 32.540 30.300 0.028 0.000 1.267 45 R HN 0.749 nan 8.270 nan 0.000 0.473 46 G N -0.342 108.453 108.800 -0.009 0.000 2.320 46 G HA2 0.305 4.265 3.960 0.000 0.000 0.296 46 G HA3 0.305 4.265 3.960 0.000 0.000 0.296 46 G C -1.358 173.500 174.900 -0.071 0.000 1.306 46 G CA -0.571 44.496 45.100 -0.055 0.000 0.836 46 G HN 0.615 nan 8.290 nan 0.000 0.517 47 T N -1.636 112.860 114.554 -0.097 0.000 2.940 47 T HA 0.785 5.135 4.350 0.000 0.000 0.288 47 T C -0.144 174.494 174.700 -0.103 0.000 1.033 47 T CA -0.717 61.336 62.100 -0.078 0.000 1.033 47 T CB 1.756 70.589 68.868 -0.059 0.000 1.079 47 T HN 0.594 nan 8.240 nan 0.000 0.496 48 I N 1.206 121.732 120.570 -0.074 0.000 2.404 48 I HA 0.645 4.815 4.170 0.000 0.000 0.293 48 I C 0.774 176.858 176.117 -0.055 0.000 0.992 48 I CA -0.821 60.437 61.300 -0.072 0.000 1.149 48 I CB 1.787 39.755 38.000 -0.053 0.000 1.315 48 I HN 0.971 nan 8.210 nan 0.000 0.446 49 G N 2.962 111.729 108.800 -0.055 0.000 3.251 49 G HA2 0.242 4.202 3.960 0.000 0.000 0.248 49 G HA3 0.242 4.202 3.960 0.000 0.000 0.248 49 G C 0.377 175.258 174.900 -0.031 0.000 1.320 49 G CA -0.275 44.801 45.100 -0.039 0.000 0.982 49 G HN 0.681 nan 8.290 nan 0.000 0.575 50 E N -0.998 119.189 120.200 -0.023 0.000 2.118 50 E HA -0.077 4.273 4.350 0.000 0.000 0.195 50 E C 1.825 178.415 176.600 -0.016 0.000 0.992 50 E CA 1.561 57.951 56.400 -0.017 0.000 0.804 50 E CB -0.124 29.568 29.700 -0.013 0.000 0.741 50 E HN 0.411 nan 8.360 nan 0.000 0.458 51 A N -0.207 122.603 122.820 -0.018 0.000 2.545 51 A HA 0.549 4.869 4.320 0.000 0.000 0.277 51 A C 0.788 178.360 177.584 -0.020 0.000 1.301 51 A CA 0.508 52.536 52.037 -0.014 0.000 0.935 51 A CB 0.048 19.044 19.000 -0.008 0.000 1.093 51 A HN 0.469 nan 8.150 nan 0.000 0.519 52 G N -0.942 107.840 108.800 -0.031 0.000 2.601 52 G HA2 -0.120 3.840 3.960 0.000 0.000 0.224 52 G HA3 -0.120 3.840 3.960 0.000 0.000 0.224 52 G C -0.074 174.776 174.900 -0.083 0.000 1.171 52 G CA -0.356 44.718 45.100 -0.044 0.000 1.009 52 G HN 0.848 nan 8.290 nan 0.000 0.589 53 V N 2.365 122.201 119.914 -0.130 0.000 2.540 53 V HA 0.278 4.398 4.120 0.000 0.000 0.297 53 V C 1.715 177.687 176.094 -0.203 0.000 1.024 53 V CA 1.858 64.000 62.300 -0.263 0.000 1.105 53 V CB 1.175 32.657 31.823 -0.569 0.000 0.938 53 V HN 0.913 nan 8.190 nan 0.000 0.482 54 K N 3.684 123.976 120.400 -0.180 0.000 2.121 54 K HA 0.136 4.456 4.320 0.000 0.000 0.203 54 K C 0.751 177.279 176.600 -0.119 0.000 1.041 54 K CA 0.592 56.811 56.287 -0.113 0.000 0.969 54 K CB 0.338 32.792 32.500 -0.076 0.000 0.799 54 K HN 0.784 nan 8.250 nan 0.000 0.456 55 E N -0.309 119.797 120.200 -0.156 0.000 2.256 55 E HA 0.172 4.522 4.350 0.000 0.000 0.268 55 E C -1.589 174.910 176.600 -0.169 0.000 0.877 55 E CA -0.790 55.550 56.400 -0.100 0.000 0.757 55 E CB 0.941 30.618 29.700 -0.039 0.000 1.183 55 E HN 0.061 nan 8.360 nan 0.000 0.418 56 Y N 2.112 122.409 120.300 -0.004 0.000 2.319 56 Y HA 0.216 4.766 4.550 0.000 0.000 0.328 56 Y C 0.175 176.072 175.900 -0.005 0.000 1.133 56 Y CA 0.005 58.103 58.100 -0.003 0.000 1.265 56 Y CB 1.233 39.691 38.460 -0.004 0.000 1.218 56 Y HN 0.375 nan 8.280 nan 0.000 0.508 57 Q N 2.387 122.273 119.800 0.143 0.000 2.303 57 Q HA 0.496 4.836 4.340 0.000 0.000 0.267 57 Q C -1.551 174.495 176.000 0.078 0.000 1.011 57 Q CA -0.677 55.175 55.803 0.081 0.000 0.740 57 Q CB 2.238 31.001 28.738 0.042 0.000 1.250 57 Q HN 0.408 nan 8.270 nan 0.000 0.458 58 V N 3.178 123.128 119.914 0.059 0.000 2.328 58 V HA 0.281 4.401 4.120 0.000 0.000 0.278 58 V C -0.039 176.076 176.094 0.035 0.000 1.021 58 V CA -0.780 61.548 62.300 0.047 0.000 0.838 58 V CB 1.507 33.347 31.823 0.028 0.000 0.999 58 V HN 0.519 nan 8.190 nan 0.000 0.447 59 V N 7.272 127.213 119.914 0.044 0.000 2.427 59 V HA 0.357 4.477 4.120 0.000 0.000 0.268 59 V C 0.063 176.193 176.094 0.060 0.000 1.046 59 V CA -0.024 62.302 62.300 0.044 0.000 0.970 59 V CB 0.857 32.706 31.823 0.043 0.000 1.001 59 V HN 0.600 nan 8.190 nan 0.000 0.476 60 L N 4.421 125.679 121.223 0.058 0.000 2.381 60 L HA 0.602 4.942 4.340 0.000 0.000 0.268 60 L C -0.119 176.807 176.870 0.093 0.000 0.997 60 L CA -0.703 54.191 54.840 0.092 0.000 0.818 60 L CB 2.434 44.525 42.059 0.054 0.000 1.310 60 L HN 0.506 nan 8.230 nan 0.000 0.416 61 E N 2.458 122.733 120.200 0.126 0.000 2.227 61 E HA 0.405 4.755 4.350 0.000 0.000 0.282 61 E C -1.083 175.582 176.600 0.108 0.000 1.015 61 E CA -0.403 56.062 56.400 0.108 0.000 0.823 61 E CB 2.654 32.425 29.700 0.119 0.000 1.081 61 E HN 0.154 nan 8.360 nan 0.000 0.396 62 V N 1.974 121.918 119.914 0.049 0.000 2.444 62 V HA 0.497 4.617 4.120 0.000 0.000 0.294 62 V C 0.343 176.371 176.094 -0.110 0.000 1.022 62 V CA -0.851 61.447 62.300 -0.002 0.000 0.850 62 V CB 1.936 33.788 31.823 0.048 0.000 0.992 62 V HN 0.707 nan 8.190 nan 0.000 0.426 63 G N 4.264 112.733 108.800 -0.553 0.000 2.379 63 G HA2 0.768 4.728 3.960 0.000 0.000 0.327 63 G HA3 0.768 4.728 3.960 0.000 0.000 0.327 63 G C -1.085 173.662 174.900 -0.256 0.000 1.145 63 G CA -0.425 44.223 45.100 -0.752 0.000 0.905 63 G HN 0.721 nan 8.290 nan 0.000 0.466 64 F N 0.258 120.166 119.950 -0.069 0.000 2.588 64 F HA 0.704 5.231 4.527 0.000 0.000 0.310 64 F C -0.233 175.668 175.800 0.169 0.000 1.082 64 F CA -1.691 56.361 58.000 0.087 0.000 0.929 64 F CB 1.739 40.762 39.000 0.040 0.000 1.254 64 F HN 0.487 nan 8.300 nan 0.000 0.455 65 R N 3.485 124.107 120.500 0.203 0.000 2.389 65 R HA 0.459 4.799 4.340 0.000 0.000 0.295 65 R C -0.912 175.319 176.300 -0.115 0.000 1.075 65 R CA -0.505 55.425 56.100 -0.284 0.000 1.005 65 R CB 0.628 30.690 30.300 -0.397 0.000 0.987 65 R HN 0.908 nan 8.270 nan 0.000 0.452 66 L N 4.203 125.280 121.223 -0.243 0.000 2.367 66 L HA 0.140 4.480 4.340 0.000 0.000 0.275 66 L C 0.641 177.462 176.870 -0.082 0.000 1.129 66 L CA 0.107 54.898 54.840 -0.081 0.000 0.839 66 L CB 0.965 42.955 42.059 -0.115 0.000 1.133 66 L HN 0.637 nan 8.230 nan 0.000 0.453 67 E N 2.540 122.753 120.200 0.022 0.000 2.391 67 E HA 0.032 4.382 4.350 0.000 0.000 0.255 67 E C 0.079 176.670 176.600 -0.015 0.000 1.187 67 E CA -0.389 56.014 56.400 0.005 0.000 0.941 67 E CB 0.364 30.117 29.700 0.087 0.000 1.010 67 E HN 0.473 nan 8.360 nan 0.000 0.458 68 E N 0.131 120.321 120.200 -0.017 0.000 2.442 68 E HA -0.256 4.094 4.350 0.000 0.000 0.177 68 E C -1.244 175.340 176.600 -0.026 0.000 1.505 68 E CA 1.008 57.401 56.400 -0.012 0.000 0.662 68 E CB -1.583 28.119 29.700 0.004 0.000 1.117 68 E HN 0.779 nan 8.360 nan 0.000 0.375 69 T N 0.000 114.531 114.554 -0.038 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000