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 2v21_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV 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 0.000 174.874 174.900 -0.044 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 K N 0.997 121.366 120.400 -0.052 0.000 2.270 3 K HA 0.589 4.909 4.320 0.000 0.000 0.276 3 K C -0.842 175.673 176.600 -0.141 0.000 1.023 3 K CA -0.098 56.104 56.287 -0.142 0.000 0.955 3 K CB 2.424 34.826 32.500 -0.164 0.000 0.975 3 K HN 0.037 nan 8.250 nan 0.000 0.471 4 V N 3.775 123.540 119.914 -0.249 0.000 2.588 4 V HA 0.337 4.457 4.120 0.000 0.000 0.304 4 V C -1.119 174.786 176.094 -0.315 0.000 1.042 4 V CA -0.973 61.236 62.300 -0.151 0.000 0.877 4 V CB 0.892 32.668 31.823 -0.078 0.000 0.996 4 V HN 0.576 nan 8.190 nan 0.000 0.425 5 Y N 2.225 122.515 120.300 -0.016 0.000 2.528 5 Y HA 0.685 5.235 4.550 0.000 0.000 0.335 5 Y C 0.167 175.953 175.900 -0.190 0.000 1.093 5 Y CA -0.905 57.159 58.100 -0.059 0.000 1.134 5 Y CB 1.713 40.267 38.460 0.156 0.000 1.253 5 Y HN 0.503 nan 8.280 nan 0.000 0.478 6 K N 1.443 121.627 120.400 -0.360 0.000 2.318 6 K HA 0.549 4.869 4.320 0.000 0.000 0.249 6 K C -1.560 174.719 176.600 -0.535 0.000 0.942 6 K CA -0.861 55.134 56.287 -0.486 0.000 0.808 6 K CB 1.277 33.376 32.500 -0.669 0.000 1.189 6 K HN 0.643 nan 8.250 nan 0.000 0.428 7 K N 2.087 122.360 120.400 -0.213 0.000 2.292 7 K HA 0.440 4.760 4.320 0.000 0.000 0.257 7 K C -1.357 175.253 176.600 0.015 0.000 0.940 7 K CA -0.878 55.339 56.287 -0.117 0.000 0.811 7 K CB 2.279 34.752 32.500 -0.046 0.000 1.120 7 K HN 0.206 nan 8.250 nan 0.000 0.428 8 V N 2.226 122.197 119.914 0.095 0.000 2.628 8 V HA 0.240 4.360 4.120 0.000 0.000 0.306 8 V C -0.651 175.472 176.094 0.048 0.000 1.045 8 V CA -0.746 61.620 62.300 0.110 0.000 0.905 8 V CB 1.865 33.798 31.823 0.184 0.000 0.997 8 V HN 0.742 nan 8.190 nan 0.000 0.436 9 E N 4.310 124.531 120.200 0.036 0.000 2.134 9 E HA 0.618 4.968 4.350 0.000 0.000 0.278 9 E C -1.477 175.131 176.600 0.013 0.000 0.959 9 E CA -0.362 56.052 56.400 0.023 0.000 0.783 9 E CB 1.052 30.768 29.700 0.026 0.000 1.095 9 E HN 0.525 nan 8.360 nan 0.000 0.399 10 L N 3.212 124.437 121.223 0.004 0.000 2.323 10 L HA 0.590 4.930 4.340 0.000 0.000 0.265 10 L C -0.898 175.967 176.870 -0.008 0.000 1.012 10 L CA -1.319 53.516 54.840 -0.009 0.000 0.820 10 L CB 2.208 44.251 42.059 -0.027 0.000 1.334 10 L HN 0.306 nan 8.230 nan 0.000 0.427 11 V N 0.772 120.679 119.914 -0.011 0.000 2.349 11 V HA 0.490 4.610 4.120 0.000 0.000 0.284 11 V C 0.410 176.494 176.094 -0.016 0.000 1.014 11 V CA -0.583 61.712 62.300 -0.008 0.000 0.826 11 V CB 1.243 33.066 31.823 0.001 0.000 1.009 11 V HN 0.857 nan 8.190 nan 0.000 0.431 12 G N 2.917 111.701 108.800 -0.025 0.000 2.395 12 G HA2 0.615 4.575 3.960 0.000 0.000 0.283 12 G HA3 0.615 4.575 3.960 0.000 0.000 0.283 12 G C 0.020 174.916 174.900 -0.007 0.000 1.178 12 G CA -0.049 45.032 45.100 -0.031 0.000 0.837 12 G HN 0.764 nan 8.290 nan 0.000 0.518 13 T N -1.735 112.819 114.554 0.000 0.000 2.907 13 T HA 0.769 5.120 4.350 0.000 0.000 0.292 13 T C -0.430 174.290 174.700 0.032 0.000 1.043 13 T CA -0.817 61.299 62.100 0.026 0.000 1.003 13 T CB 2.123 71.001 68.868 0.017 0.000 1.084 13 T HN 1.066 nan 8.240 nan 0.000 0.483 14 S N 0.069 115.815 115.700 0.075 0.000 2.558 14 S HA 0.302 4.772 4.470 0.000 0.000 0.277 14 S C -0.047 174.645 174.600 0.154 0.000 1.143 14 S CA -0.664 57.584 58.200 0.081 0.000 0.865 14 S CB 1.657 64.888 63.200 0.052 0.000 1.102 14 S HN 0.817 nan 8.310 nan 0.000 0.454 15 E N 1.537 121.804 120.200 0.111 0.000 2.481 15 E HA 0.032 4.382 4.350 0.000 0.000 0.195 15 E C 0.945 177.662 176.600 0.196 0.000 1.047 15 E CA 0.362 56.836 56.400 0.122 0.000 0.867 15 E CB 0.278 30.010 29.700 0.053 0.000 0.858 15 E HN 0.655 nan 8.360 nan 0.000 0.513 16 E N 0.337 120.631 120.200 0.155 0.000 2.099 16 E HA 0.133 4.483 4.350 0.000 0.000 0.191 16 E C 1.014 177.624 176.600 0.016 0.000 0.962 16 E CA 0.536 56.989 56.400 0.088 0.000 0.826 16 E CB 0.566 30.279 29.700 0.022 0.000 0.788 16 E HN 0.141 nan 8.360 nan 0.000 0.461 17 G N -0.580 108.137 108.800 -0.139 0.000 2.321 17 G HA2 0.156 4.116 3.960 0.000 0.000 0.296 17 G HA3 0.156 4.116 3.960 0.000 0.000 0.296 17 G C -0.084 174.517 174.900 -0.499 0.000 1.287 17 G CA -0.797 43.944 45.100 -0.598 0.000 0.846 17 G HN 0.002 nan 8.290 nan 0.000 0.508 18 L N -0.253 120.674 121.223 -0.493 0.000 2.072 18 L HA 0.067 4.407 4.340 0.000 0.000 0.205 18 L C 2.793 179.574 176.870 -0.148 0.000 1.079 18 L CA 1.470 56.152 54.840 -0.263 0.000 0.752 18 L CB -0.342 41.599 42.059 -0.196 0.000 0.906 18 L HN 0.626 nan 8.230 nan 0.000 0.436 19 E N 0.577 120.697 120.200 -0.133 0.000 2.085 19 E HA -0.206 4.144 4.350 0.000 0.000 0.194 19 E C 2.275 178.816 176.600 -0.099 0.000 0.994 19 E CA 1.482 57.826 56.400 -0.094 0.000 0.801 19 E CB -0.311 29.350 29.700 -0.066 0.000 0.743 19 E HN 0.443 nan 8.360 nan 0.000 0.453 20 A N 0.898 123.662 122.820 -0.093 0.000 1.933 20 A HA -0.085 4.235 4.320 0.000 0.000 0.218 20 A C 2.356 179.901 177.584 -0.066 0.000 1.175 20 A CA 1.748 53.744 52.037 -0.069 0.000 0.628 20 A CB -0.814 18.156 19.000 -0.050 0.000 0.814 20 A HN 0.290 nan 8.150 nan 0.000 0.444 21 A N 0.034 122.815 122.820 -0.064 0.000 1.902 21 A HA -0.104 4.216 4.320 0.000 0.000 0.217 21 A C 2.121 179.652 177.584 -0.088 0.000 1.181 21 A CA 1.573 53.583 52.037 -0.044 0.000 0.623 21 A CB -0.603 18.392 19.000 -0.008 0.000 0.818 21 A HN 0.501 nan 8.150 nan 0.000 0.443 22 I N -0.552 119.938 120.570 -0.134 0.000 2.179 22 I HA -0.279 3.891 4.170 0.000 0.000 0.242 22 I C 2.735 178.712 176.117 -0.234 0.000 1.088 22 I CA 1.277 62.436 61.300 -0.235 0.000 1.357 22 I CB -0.372 37.424 38.000 -0.341 0.000 1.051 22 I HN 0.364 nan 8.210 nan 0.000 0.409 23 Q N 0.561 120.257 119.800 -0.173 0.000 2.124 23 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 23 Q C 2.458 178.396 176.000 -0.104 0.000 0.977 23 Q CA 1.747 57.470 55.803 -0.134 0.000 0.850 23 Q CB -0.373 28.311 28.738 -0.090 0.000 0.901 23 Q HN 0.587 nan 8.270 nan 0.000 0.429 24 A N 1.260 124.028 122.820 -0.086 0.000 1.902 24 A HA -0.114 4.206 4.320 0.000 0.000 0.217 24 A C 2.371 179.910 177.584 -0.074 0.000 1.181 24 A CA 1.883 53.880 52.037 -0.065 0.000 0.623 24 A CB -0.680 18.293 19.000 -0.046 0.000 0.818 24 A HN 0.378 nan 8.150 nan 0.000 0.443 25 A N -0.155 122.609 122.820 -0.093 0.000 1.877 25 A HA -0.073 4.247 4.320 0.000 0.000 0.216 25 A C 2.177 179.697 177.584 -0.105 0.000 1.186 25 A CA 1.574 53.554 52.037 -0.095 0.000 0.620 25 A CB -0.659 18.275 19.000 -0.109 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.929 120.213 121.223 -0.134 0.000 2.093 26 L HA -0.179 4.161 4.340 0.000 0.000 0.208 26 L C 3.102 179.920 176.870 -0.086 0.000 1.085 26 L CA 0.987 55.757 54.840 -0.117 0.000 0.755 26 L CB -0.690 41.286 42.059 -0.139 0.000 0.904 26 L HN 0.464 nan 8.230 nan 0.000 0.435 27 A N 0.432 123.205 122.820 -0.078 0.000 1.877 27 A HA -0.257 4.063 4.320 0.000 0.000 0.216 27 A C 2.373 179.919 177.584 -0.064 0.000 1.186 27 A CA 1.922 53.921 52.037 -0.062 0.000 0.620 27 A CB -0.471 18.497 19.000 -0.053 0.000 0.822 27 A HN 0.287 nan 8.150 nan 0.000 0.443 28 R N 0.243 120.704 120.500 -0.066 0.000 2.092 28 R HA 0.037 4.377 4.340 0.000 0.000 0.231 28 R C 2.115 178.366 176.300 -0.081 0.000 1.119 28 R CA 1.871 57.933 56.100 -0.065 0.000 0.970 28 R CB -1.032 29.234 30.300 -0.057 0.000 0.864 28 R HN 0.377 nan 8.270 nan 0.000 0.440 29 A N 1.483 124.247 122.820 -0.093 0.000 1.908 29 A HA -0.221 4.099 4.320 0.000 0.000 0.218 29 A C 2.076 179.574 177.584 -0.143 0.000 1.181 29 A CA 1.905 53.868 52.037 -0.123 0.000 0.627 29 A CB -0.612 18.316 19.000 -0.121 0.000 0.818 29 A HN 0.577 nan 8.150 nan 0.000 0.445 30 R N -0.352 120.081 120.500 -0.113 0.000 2.276 30 R HA 0.066 4.406 4.340 0.000 0.000 0.203 30 R C 1.558 177.796 176.300 -0.104 0.000 1.017 30 R CA 1.217 57.251 56.100 -0.110 0.000 1.010 30 R CB -0.248 30.006 30.300 -0.076 0.000 0.900 30 R HN 0.415 nan 8.270 nan 0.000 0.469 31 K N 0.088 120.432 120.400 -0.093 0.000 2.155 31 K HA -0.016 4.304 4.320 0.000 0.000 0.203 31 K C 1.247 177.791 176.600 -0.093 0.000 1.052 31 K CA 1.628 57.867 56.287 -0.080 0.000 0.948 31 K CB 0.136 32.597 32.500 -0.065 0.000 0.728 31 K HN 0.116 nan 8.250 nan 0.000 0.448 32 T N 0.199 114.682 114.554 -0.118 0.000 2.999 32 T HA 0.233 4.583 4.350 0.000 0.000 0.247 32 T C 0.300 174.888 174.700 -0.185 0.000 1.012 32 T CA -0.110 61.914 62.100 -0.127 0.000 1.048 32 T CB 0.432 69.234 68.868 -0.109 0.000 1.020 32 T HN -0.082 nan 8.240 nan 0.000 0.478 33 L N 2.068 123.132 121.223 -0.265 0.000 2.343 33 L HA 0.594 4.934 4.340 0.000 0.000 0.275 33 L C 0.129 176.801 176.870 -0.330 0.000 1.056 33 L CA -0.870 53.711 54.840 -0.432 0.000 0.804 33 L CB 1.370 42.979 42.059 -0.749 0.000 1.203 33 L HN -0.071 nan 8.230 nan 0.000 0.440 34 R N 0.702 121.016 120.500 -0.311 0.000 2.832 34 R HA 0.436 4.776 4.340 0.000 0.000 0.271 34 R C -0.688 175.524 176.300 -0.147 0.000 0.996 34 R CA -0.989 54.927 56.100 -0.307 0.000 0.977 34 R CB 1.254 31.304 30.300 -0.417 0.000 1.168 34 R HN 0.662 nan 8.270 nan 0.000 0.482 35 H N 0.145 119.258 119.070 0.072 0.000 2.826 35 H HA -0.151 4.405 4.556 0.000 0.000 0.306 35 H C -0.522 174.941 175.328 0.225 0.000 1.235 35 H CA 0.281 56.419 56.048 0.150 0.000 1.150 35 H CB -1.749 28.116 29.762 0.171 0.000 1.409 35 H HN 0.433 nan 8.280 nan 0.000 0.420 36 L N 1.101 122.443 121.223 0.200 0.000 2.462 36 L HA 0.011 4.351 4.340 0.000 0.000 0.272 36 L C 1.341 178.355 176.870 0.241 0.000 1.166 36 L CA 0.507 55.464 54.840 0.195 0.000 0.880 36 L CB 0.492 42.591 42.059 0.067 0.000 1.142 36 L HN 0.185 nan 8.230 nan 0.000 0.473 37 D N 1.882 122.458 120.400 0.293 0.000 2.929 37 D HA 0.093 4.733 4.640 0.000 0.000 0.291 37 D C -0.203 176.339 176.300 0.404 0.000 1.086 37 D CA 0.579 54.806 54.000 0.379 0.000 0.971 37 D CB 0.599 41.738 40.800 0.566 0.000 1.275 37 D HN 0.552 nan 8.370 nan 0.000 0.469 38 W N 1.023 122.389 121.300 0.111 0.000 3.042 38 W HA 0.578 5.238 4.660 0.000 0.000 0.342 38 W C -1.740 174.867 176.519 0.146 0.000 1.240 38 W CA -1.311 56.057 57.345 0.039 0.000 1.166 38 W CB 0.442 29.849 29.460 -0.088 0.000 1.469 38 W HN -0.159 nan 8.180 nan 0.000 0.579 39 F N -0.087 119.886 119.950 0.038 0.000 2.613 39 F HA 0.824 5.351 4.527 0.000 0.000 0.314 39 F C -1.106 174.769 175.800 0.124 0.000 1.075 39 F CA -1.667 56.289 58.000 -0.075 0.000 0.945 39 F CB 2.106 41.083 39.000 -0.039 0.000 1.310 39 F HN 0.481 nan 8.300 nan 0.000 0.467 40 E N 1.686 122.044 120.200 0.265 0.000 2.265 40 E HA 0.434 4.784 4.350 0.000 0.000 0.262 40 E C -1.524 175.219 176.600 0.238 0.000 0.889 40 E CA -1.068 55.457 56.400 0.208 0.000 0.789 40 E CB 2.782 32.598 29.700 0.193 0.000 1.221 40 E HN 0.534 nan 8.360 nan 0.000 0.414 41 V N 4.488 124.548 119.914 0.243 0.000 2.470 41 V HA 0.008 4.128 4.120 0.000 0.000 0.276 41 V C 1.027 177.188 176.094 0.111 0.000 1.040 41 V CA 0.164 62.569 62.300 0.176 0.000 1.008 41 V CB 0.752 32.677 31.823 0.169 0.000 0.990 41 V HN 0.640 nan 8.190 nan 0.000 0.477 42 K N 3.111 123.563 120.400 0.087 0.000 2.276 42 K HA 0.272 4.592 4.320 0.000 0.000 0.198 42 K C 0.532 177.165 176.600 0.054 0.000 1.052 42 K CA 0.407 56.733 56.287 0.065 0.000 0.984 42 K CB 0.820 33.354 32.500 0.057 0.000 0.836 42 K HN 0.796 nan 8.250 nan 0.000 0.490 43 E N -0.040 120.192 120.200 0.054 0.000 2.378 43 E HA 0.343 4.693 4.350 0.000 0.000 0.283 43 E C -1.617 175.013 176.600 0.050 0.000 0.979 43 E CA -0.350 56.078 56.400 0.046 0.000 0.795 43 E CB 1.638 31.360 29.700 0.038 0.000 1.221 43 E HN -0.085 nan 8.360 nan 0.000 0.428 44 I N 4.791 125.392 120.570 0.052 0.000 2.418 44 I HA 0.533 4.703 4.170 0.000 0.000 0.287 44 I C -0.014 176.140 176.117 0.062 0.000 1.008 44 I CA -0.500 60.839 61.300 0.065 0.000 1.104 44 I CB 1.230 39.273 38.000 0.072 0.000 1.264 44 I HN 0.496 nan 8.210 nan 0.000 0.438 45 R N 4.391 124.929 120.500 0.063 0.000 2.962 45 R HA 0.979 5.319 4.340 0.000 0.000 0.256 45 R C -0.710 175.612 176.300 0.036 0.000 1.199 45 R CA -1.203 54.922 56.100 0.043 0.000 1.012 45 R CB 2.012 32.327 30.300 0.024 0.000 1.289 45 R HN 0.632 nan 8.270 nan 0.000 0.462 46 G N -0.276 108.518 108.800 -0.009 0.000 2.451 46 G HA2 0.387 4.347 3.960 0.000 0.000 0.292 46 G HA3 0.387 4.347 3.960 0.000 0.000 0.292 46 G C -1.315 173.542 174.900 -0.073 0.000 1.427 46 G CA -0.368 44.697 45.100 -0.058 0.000 0.792 46 G HN 0.781 nan 8.290 nan 0.000 0.498 47 T N -1.593 112.904 114.554 -0.096 0.000 2.943 47 T HA 0.774 5.124 4.350 0.000 0.000 0.284 47 T C -0.096 174.541 174.700 -0.105 0.000 1.015 47 T CA -0.636 61.417 62.100 -0.079 0.000 1.042 47 T CB 1.612 70.444 68.868 -0.060 0.000 1.055 47 T HN 0.523 nan 8.240 nan 0.000 0.500 48 I N 1.247 121.771 120.570 -0.076 0.000 2.433 48 I HA 0.636 4.807 4.170 0.000 0.000 0.292 48 I C 0.799 176.882 176.117 -0.057 0.000 1.001 48 I CA -0.826 60.430 61.300 -0.075 0.000 1.119 48 I CB 1.898 39.865 38.000 -0.056 0.000 1.289 48 I HN 0.961 nan 8.210 nan 0.000 0.438 49 G N 2.327 111.092 108.800 -0.057 0.000 3.175 49 G HA2 0.510 4.470 3.960 0.000 0.000 0.255 49 G HA3 0.510 4.470 3.960 0.000 0.000 0.255 49 G C 0.552 175.433 174.900 -0.032 0.000 1.352 49 G CA 0.342 45.417 45.100 -0.041 0.000 1.037 49 G HN 0.600 nan 8.290 nan 0.000 0.556 50 E N -1.291 118.895 120.200 -0.024 0.000 2.204 50 E HA 0.209 4.560 4.350 0.000 0.000 0.194 50 E C 1.800 178.390 176.600 -0.017 0.000 0.989 50 E CA 1.690 58.079 56.400 -0.018 0.000 0.824 50 E CB -0.252 nan 29.700 nan 0.000 0.756 50 E HN 1.163 nan 8.360 nan 0.000 0.477 51 A N -0.892 121.916 122.820 -0.020 0.000 2.610 51 A HA 0.629 4.949 4.320 0.000 0.000 0.286 51 A C 1.507 179.077 177.584 -0.023 0.000 1.306 51 A CA 0.929 52.956 52.037 -0.016 0.000 0.942 51 A CB -0.713 18.280 19.000 -0.011 0.000 1.112 51 A HN 1.505 nan 8.150 nan 0.000 0.527 52 G N -0.917 107.863 108.800 -0.033 0.000 2.545 52 G HA2 -0.135 3.825 3.960 0.000 0.000 0.240 52 G HA3 -0.135 3.825 3.960 0.000 0.000 0.240 52 G C -0.014 174.835 174.900 -0.086 0.000 1.172 52 G CA -0.371 44.702 45.100 -0.046 0.000 0.949 52 G HN 0.890 nan 8.290 nan 0.000 0.574 53 V N 2.706 122.541 119.914 -0.132 0.000 2.509 53 V HA 0.190 4.310 4.120 0.000 0.000 0.297 53 V C 1.797 177.766 176.094 -0.208 0.000 1.014 53 V CA 1.888 64.028 62.300 -0.267 0.000 1.127 53 V CB 1.118 32.605 31.823 -0.560 0.000 0.925 53 V HN 0.876 nan 8.190 nan 0.000 0.480 54 K N 3.943 124.232 120.400 -0.185 0.000 2.063 54 K HA 0.128 4.448 4.320 0.000 0.000 0.204 54 K C 0.699 177.222 176.600 -0.130 0.000 1.039 54 K CA 0.665 56.881 56.287 -0.118 0.000 0.957 54 K CB 0.373 32.823 32.500 -0.083 0.000 0.764 54 K HN 0.764 nan 8.250 nan 0.000 0.447 55 E N -0.285 119.812 120.200 -0.172 0.000 2.263 55 E HA 0.181 4.531 4.350 0.000 0.000 0.268 55 E C -1.741 174.754 176.600 -0.175 0.000 0.884 55 E CA -0.665 55.668 56.400 -0.112 0.000 0.766 55 E CB 1.096 30.768 29.700 -0.048 0.000 1.196 55 E HN 0.067 nan 8.360 nan 0.000 0.416 56 Y N 2.091 122.385 120.300 -0.009 0.000 2.319 56 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 56 Y C 0.232 176.125 175.900 -0.012 0.000 1.133 56 Y CA -0.034 58.061 58.100 -0.008 0.000 1.265 56 Y CB 1.187 39.641 38.460 -0.009 0.000 1.218 56 Y HN 0.335 nan 8.280 nan 0.000 0.508 57 Q N 2.591 122.473 119.800 0.137 0.000 2.320 57 Q HA 0.508 4.848 4.340 0.000 0.000 0.268 57 Q C -1.494 174.545 176.000 0.066 0.000 1.023 57 Q CA -0.746 55.100 55.803 0.072 0.000 0.744 57 Q CB 2.339 31.098 28.738 0.035 0.000 1.246 57 Q HN 0.414 nan 8.270 nan 0.000 0.462 58 V N 3.354 123.294 119.914 0.043 0.000 2.334 58 V HA 0.266 4.386 4.120 0.000 0.000 0.281 58 V C -0.056 176.048 176.094 0.016 0.000 1.016 58 V CA -0.759 61.558 62.300 0.029 0.000 0.832 58 V CB 1.450 33.276 31.823 0.005 0.000 0.999 58 V HN 0.528 nan 8.190 nan 0.000 0.439 59 V N 6.744 126.674 119.914 0.028 0.000 2.488 59 V HA 0.393 4.513 4.120 0.000 0.000 0.277 59 V C -0.131 175.986 176.094 0.037 0.000 1.046 59 V CA -0.143 62.173 62.300 0.026 0.000 0.986 59 V CB 1.207 33.048 31.823 0.030 0.000 0.989 59 V HN 0.598 nan 8.190 nan 0.000 0.475 60 L N 4.979 126.220 121.223 0.030 0.000 2.455 60 L HA 0.560 4.900 4.340 0.000 0.000 0.264 60 L C -0.401 176.494 176.870 0.042 0.000 0.968 60 L CA -0.190 54.678 54.840 0.047 0.000 0.827 60 L CB 2.326 44.384 42.059 -0.002 0.000 1.317 60 L HN 0.672 nan 8.230 nan 0.000 0.407 61 E N 2.778 123.016 120.200 0.064 0.000 2.197 61 E HA 0.572 4.922 4.350 0.000 0.000 0.281 61 E C -1.285 175.293 176.600 -0.037 0.000 0.995 61 E CA -0.606 55.806 56.400 0.019 0.000 0.808 61 E CB 2.083 31.802 29.700 0.032 0.000 1.093 61 E HN 0.353 nan 8.360 nan 0.000 0.394 62 V N 2.682 122.544 119.914 -0.086 0.000 2.409 62 V HA 0.489 4.609 4.120 0.000 0.000 0.291 62 V C 0.300 176.218 176.094 -0.293 0.000 1.020 62 V CA -0.693 61.517 62.300 -0.150 0.000 0.848 62 V CB 1.740 33.544 31.823 -0.031 0.000 0.990 62 V HN 0.759 nan 8.190 nan 0.000 0.430 63 G N 4.536 112.823 108.800 -0.856 0.000 2.343 63 G HA2 0.758 4.718 3.960 0.000 0.000 0.319 63 G HA3 0.758 4.718 3.960 0.000 0.000 0.319 63 G C -1.075 173.574 174.900 -0.418 0.000 1.126 63 G CA -0.379 43.942 45.100 -1.298 0.000 0.889 63 G HN 0.722 nan 8.290 nan 0.000 0.457 64 F N 0.087 119.969 119.950 -0.114 0.000 2.631 64 F HA 0.701 5.228 4.527 0.000 0.000 0.308 64 F C -0.332 175.660 175.800 0.321 0.000 1.097 64 F CA -1.722 56.377 58.000 0.166 0.000 0.952 64 F CB 1.667 40.710 39.000 0.073 0.000 1.307 64 F HN 0.515 nan 8.300 nan 0.000 0.450 65 R N 2.878 123.625 120.500 0.410 0.000 2.389 65 R HA 0.484 4.824 4.340 0.000 0.000 0.295 65 R C -1.019 175.314 176.300 0.054 0.000 1.075 65 R CA -0.403 55.682 56.100 -0.024 0.000 1.005 65 R CB 0.533 30.749 30.300 -0.139 0.000 0.987 65 R HN 0.877 nan 8.270 nan 0.000 0.452 66 L N 3.823 124.973 121.223 -0.121 0.000 2.371 66 L HA 0.211 4.551 4.340 0.000 0.000 0.272 66 L C 0.459 177.309 176.870 -0.034 0.000 1.124 66 L CA -0.106 54.728 54.840 -0.010 0.000 0.816 66 L CB 1.306 43.327 42.059 -0.062 0.000 1.129 66 L HN 0.661 nan 8.230 nan 0.000 0.448 67 E N 1.238 121.465 120.200 0.044 0.000 2.314 67 E HA 0.079 4.430 4.350 0.000 0.000 0.262 67 E C -0.078 176.519 176.600 -0.005 0.000 1.093 67 E CA -0.552 55.856 56.400 0.014 0.000 0.908 67 E CB 0.548 30.299 29.700 0.086 0.000 1.091 67 E HN 0.600 nan 8.360 nan 0.000 0.425 68 E N -0.809 119.381 120.200 -0.016 0.000 2.068 68 E HA -0.331 4.019 4.350 0.000 0.000 0.192 68 E C -0.220 176.370 176.600 -0.016 0.000 1.358 68 E CA 0.858 57.250 56.400 -0.014 0.000 0.696 68 E CB -2.118 27.583 29.700 0.002 0.000 1.065 68 E HN 0.666 nan 8.360 nan 0.000 0.327 69 T N 0.000 114.536 114.554 -0.030 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