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_A 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 0.000 174.873 174.900 -0.045 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 3 K N 1.015 121.383 120.400 -0.053 0.000 2.270 3 K HA 0.580 4.901 4.320 0.000 0.000 0.276 3 K C -0.820 175.692 176.600 -0.145 0.000 1.023 3 K CA -0.078 56.122 56.287 -0.145 0.000 0.955 3 K CB 2.400 34.799 32.500 -0.167 0.000 0.975 3 K HN 0.033 nan 8.250 nan 0.000 0.471 4 V N 3.776 123.538 119.914 -0.253 0.000 2.588 4 V HA 0.334 4.454 4.120 0.000 0.000 0.304 4 V C -1.100 174.803 176.094 -0.318 0.000 1.042 4 V CA -0.974 61.234 62.300 -0.154 0.000 0.877 4 V CB 0.886 32.662 31.823 -0.079 0.000 0.996 4 V HN 0.574 nan 8.190 nan 0.000 0.425 5 Y N 2.211 122.501 120.300 -0.016 0.000 2.528 5 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 5 Y C 0.178 175.962 175.900 -0.192 0.000 1.093 5 Y CA -0.901 57.163 58.100 -0.060 0.000 1.134 5 Y CB 1.674 40.226 38.460 0.154 0.000 1.253 5 Y HN 0.503 nan 8.280 nan 0.000 0.478 6 K N 1.370 121.552 120.400 -0.363 0.000 2.318 6 K HA 0.545 4.865 4.320 0.000 0.000 0.249 6 K C -1.562 174.717 176.600 -0.534 0.000 0.942 6 K CA -0.867 55.127 56.287 -0.489 0.000 0.808 6 K CB 1.264 33.358 32.500 -0.677 0.000 1.189 6 K HN 0.638 nan 8.250 nan 0.000 0.428 7 K N 2.119 122.391 120.400 -0.214 0.000 2.292 7 K HA 0.426 4.746 4.320 0.000 0.000 0.257 7 K C -1.328 175.282 176.600 0.017 0.000 0.940 7 K CA -0.865 55.352 56.287 -0.116 0.000 0.811 7 K CB 2.252 34.724 32.500 -0.047 0.000 1.120 7 K HN 0.207 nan 8.250 nan 0.000 0.428 8 V N 2.241 122.215 119.914 0.100 0.000 2.628 8 V HA 0.241 4.361 4.120 0.000 0.000 0.306 8 V C -0.595 175.528 176.094 0.048 0.000 1.045 8 V CA -0.744 61.623 62.300 0.112 0.000 0.905 8 V CB 1.850 33.783 31.823 0.184 0.000 0.997 8 V HN 0.741 nan 8.190 nan 0.000 0.436 9 E N 4.226 124.448 120.200 0.036 0.000 2.109 9 E HA 0.609 4.959 4.350 0.000 0.000 0.278 9 E C -1.480 175.128 176.600 0.013 0.000 0.954 9 E CA -0.358 56.056 56.400 0.023 0.000 0.779 9 E CB 1.032 30.747 29.700 0.026 0.000 1.093 9 E HN 0.524 nan 8.360 nan 0.000 0.401 10 L N 3.235 124.461 121.223 0.004 0.000 2.323 10 L HA 0.587 4.927 4.340 0.000 0.000 0.265 10 L C -0.880 175.985 176.870 -0.008 0.000 1.012 10 L CA -1.319 53.516 54.840 -0.009 0.000 0.820 10 L CB 2.207 44.250 42.059 -0.027 0.000 1.334 10 L HN 0.306 nan 8.230 nan 0.000 0.427 11 V N 0.809 120.716 119.914 -0.010 0.000 2.349 11 V HA 0.485 4.605 4.120 0.000 0.000 0.284 11 V C 0.428 176.513 176.094 -0.015 0.000 1.014 11 V CA -0.587 61.709 62.300 -0.007 0.000 0.826 11 V CB 1.208 33.032 31.823 0.002 0.000 1.009 11 V HN 0.857 nan 8.190 nan 0.000 0.431 12 G N 2.924 111.710 108.800 -0.024 0.000 2.395 12 G HA2 0.613 4.574 3.960 0.000 0.000 0.283 12 G HA3 0.613 4.574 3.960 0.000 0.000 0.283 12 G C 0.020 174.917 174.900 -0.005 0.000 1.178 12 G CA -0.042 45.041 45.100 -0.030 0.000 0.837 12 G HN 0.764 nan 8.290 nan 0.000 0.518 13 T N -1.788 112.767 114.554 0.001 0.000 2.907 13 T HA 0.763 5.113 4.350 0.000 0.000 0.292 13 T C -0.438 174.282 174.700 0.033 0.000 1.043 13 T CA -0.787 61.329 62.100 0.026 0.000 1.003 13 T CB 2.105 70.984 68.868 0.018 0.000 1.084 13 T HN 1.078 nan 8.240 nan 0.000 0.483 14 S N 0.197 115.943 115.700 0.076 0.000 2.543 14 S HA 0.317 4.787 4.470 0.000 0.000 0.274 14 S C -0.029 174.663 174.600 0.154 0.000 1.149 14 S CA -0.672 57.578 58.200 0.082 0.000 0.866 14 S CB 1.699 64.931 63.200 0.052 0.000 1.111 14 S HN 0.815 nan 8.310 nan 0.000 0.457 15 E N 1.200 121.467 120.200 0.112 0.000 2.481 15 E HA 0.019 4.369 4.350 0.000 0.000 0.195 15 E C 0.727 177.445 176.600 0.196 0.000 1.047 15 E CA 0.316 56.791 56.400 0.124 0.000 0.867 15 E CB 0.235 29.968 29.700 0.055 0.000 0.858 15 E HN 0.516 nan 8.360 nan 0.000 0.513 16 E N 0.142 120.434 120.200 0.154 0.000 2.127 16 E HA 0.152 4.502 4.350 0.000 0.000 0.191 16 E C 1.112 177.716 176.600 0.007 0.000 0.964 16 E CA 0.655 57.108 56.400 0.088 0.000 0.832 16 E CB 0.636 30.351 29.700 0.025 0.000 0.790 16 E HN 0.186 nan 8.360 nan 0.000 0.465 17 G N -0.604 108.107 108.800 -0.148 0.000 2.321 17 G HA2 0.219 4.179 3.960 0.000 0.000 0.296 17 G HA3 0.219 4.179 3.960 0.000 0.000 0.296 17 G C 0.036 174.631 174.900 -0.509 0.000 1.287 17 G CA -0.530 44.203 45.100 -0.611 0.000 0.846 17 G HN 0.021 nan 8.290 nan 0.000 0.508 18 L N -0.266 120.662 121.223 -0.492 0.000 2.044 18 L HA 0.082 4.422 4.340 0.000 0.000 0.205 18 L C 2.787 179.568 176.870 -0.149 0.000 1.075 18 L CA 1.446 56.128 54.840 -0.263 0.000 0.747 18 L CB -0.342 41.600 42.059 -0.195 0.000 0.903 18 L HN 0.621 nan 8.230 nan 0.000 0.435 19 E N 0.576 120.696 120.200 -0.133 0.000 2.077 19 E HA -0.199 4.152 4.350 0.000 0.000 0.193 19 E C 2.267 178.807 176.600 -0.100 0.000 0.989 19 E CA 1.445 57.788 56.400 -0.095 0.000 0.800 19 E CB -0.297 29.363 29.700 -0.067 0.000 0.746 19 E HN 0.440 nan 8.360 nan 0.000 0.452 20 A N 0.894 123.658 122.820 -0.095 0.000 1.933 20 A HA -0.076 4.245 4.320 0.000 0.000 0.218 20 A C 2.352 179.897 177.584 -0.066 0.000 1.175 20 A CA 1.707 53.702 52.037 -0.070 0.000 0.628 20 A CB -0.792 18.177 19.000 -0.051 0.000 0.814 20 A HN 0.290 nan 8.150 nan 0.000 0.444 21 A N 0.070 122.851 122.820 -0.064 0.000 1.902 21 A HA -0.107 4.213 4.320 0.000 0.000 0.217 21 A C 2.121 179.654 177.584 -0.086 0.000 1.181 21 A CA 1.581 53.592 52.037 -0.044 0.000 0.623 21 A CB -0.608 18.388 19.000 -0.006 0.000 0.818 21 A HN 0.498 nan 8.150 nan 0.000 0.443 22 I N -0.540 119.950 120.570 -0.132 0.000 2.179 22 I HA -0.282 3.888 4.170 0.000 0.000 0.242 22 I C 2.744 178.722 176.117 -0.231 0.000 1.088 22 I CA 1.298 62.460 61.300 -0.230 0.000 1.357 22 I CB -0.382 37.419 38.000 -0.332 0.000 1.051 22 I HN 0.366 nan 8.210 nan 0.000 0.409 23 Q N 0.562 120.258 119.800 -0.173 0.000 2.124 23 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 23 Q C 2.457 178.394 176.000 -0.104 0.000 0.977 23 Q CA 1.777 57.499 55.803 -0.135 0.000 0.850 23 Q CB -0.383 28.300 28.738 -0.092 0.000 0.901 23 Q HN 0.592 nan 8.270 nan 0.000 0.429 24 A N 1.230 123.998 122.820 -0.086 0.000 1.902 24 A HA -0.104 4.216 4.320 0.000 0.000 0.217 24 A C 2.371 179.911 177.584 -0.074 0.000 1.181 24 A CA 1.836 53.834 52.037 -0.065 0.000 0.623 24 A CB -0.663 18.310 19.000 -0.045 0.000 0.818 24 A HN 0.378 nan 8.150 nan 0.000 0.443 25 A N -0.152 122.613 122.820 -0.092 0.000 1.883 25 A HA -0.076 4.244 4.320 0.000 0.000 0.217 25 A C 2.174 179.695 177.584 -0.105 0.000 1.186 25 A CA 1.585 53.565 52.037 -0.095 0.000 0.624 25 A CB -0.639 18.296 19.000 -0.108 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.444 26 L N -0.987 120.156 121.223 -0.133 0.000 2.093 26 L HA -0.156 4.184 4.340 0.000 0.000 0.208 26 L C 3.097 179.915 176.870 -0.087 0.000 1.085 26 L CA 0.936 55.705 54.840 -0.118 0.000 0.755 26 L CB -0.671 41.302 42.059 -0.143 0.000 0.904 26 L HN 0.459 nan 8.230 nan 0.000 0.435 27 A N 0.452 123.224 122.820 -0.079 0.000 1.877 27 A HA -0.257 4.063 4.320 0.000 0.000 0.216 27 A C 2.372 179.917 177.584 -0.064 0.000 1.186 27 A CA 1.911 53.910 52.037 -0.063 0.000 0.620 27 A CB -0.466 18.502 19.000 -0.053 0.000 0.822 27 A HN 0.283 nan 8.150 nan 0.000 0.443 28 R N 0.239 120.699 120.500 -0.066 0.000 2.092 28 R HA 0.039 4.379 4.340 0.000 0.000 0.231 28 R C 2.109 178.361 176.300 -0.081 0.000 1.119 28 R CA 1.858 57.919 56.100 -0.065 0.000 0.970 28 R CB -1.016 29.250 30.300 -0.057 0.000 0.864 28 R HN 0.377 nan 8.270 nan 0.000 0.440 29 A N 1.479 124.243 122.820 -0.093 0.000 1.908 29 A HA -0.212 4.109 4.320 0.000 0.000 0.218 29 A C 2.067 179.565 177.584 -0.144 0.000 1.181 29 A CA 1.852 53.815 52.037 -0.123 0.000 0.627 29 A CB -0.604 18.323 19.000 -0.121 0.000 0.818 29 A HN 0.571 nan 8.150 nan 0.000 0.445 30 R N -0.352 120.080 120.500 -0.113 0.000 2.276 30 R HA 0.069 4.409 4.340 0.000 0.000 0.203 30 R C 1.537 177.775 176.300 -0.104 0.000 1.017 30 R CA 1.173 57.207 56.100 -0.111 0.000 1.010 30 R CB -0.247 30.007 30.300 -0.077 0.000 0.900 30 R HN 0.410 nan 8.270 nan 0.000 0.469 31 K N 0.126 120.471 120.400 -0.093 0.000 2.148 31 K HA -0.024 4.296 4.320 0.000 0.000 0.204 31 K C 1.264 177.808 176.600 -0.093 0.000 1.050 31 K CA 1.663 57.902 56.287 -0.080 0.000 0.942 31 K CB 0.119 32.580 32.500 -0.066 0.000 0.724 31 K HN 0.114 nan 8.250 nan 0.000 0.446 32 T N 0.183 114.667 114.554 -0.118 0.000 2.999 32 T HA 0.232 4.582 4.350 0.000 0.000 0.247 32 T C 0.286 174.875 174.700 -0.185 0.000 1.012 32 T CA -0.114 61.910 62.100 -0.126 0.000 1.048 32 T CB 0.431 69.233 68.868 -0.109 0.000 1.020 32 T HN -0.082 nan 8.240 nan 0.000 0.478 33 L N 2.150 123.214 121.223 -0.264 0.000 2.334 33 L HA 0.594 4.934 4.340 0.000 0.000 0.275 33 L C 0.086 176.758 176.870 -0.330 0.000 1.036 33 L CA -0.855 53.727 54.840 -0.430 0.000 0.807 33 L CB 1.391 43.001 42.059 -0.747 0.000 1.231 33 L HN -0.070 nan 8.230 nan 0.000 0.438 34 R N 0.922 121.237 120.500 -0.308 0.000 2.778 34 R HA 0.446 4.786 4.340 0.000 0.000 0.277 34 R C -0.704 175.506 176.300 -0.149 0.000 0.977 34 R CA -0.989 54.928 56.100 -0.305 0.000 0.950 34 R CB 1.272 31.324 30.300 -0.413 0.000 1.165 34 R HN 0.661 nan 8.270 nan 0.000 0.474 35 H N 0.201 119.315 119.070 0.073 0.000 2.826 35 H HA -0.148 4.408 4.556 0.000 0.000 0.306 35 H C -0.518 174.946 175.328 0.227 0.000 1.235 35 H CA 0.255 56.393 56.048 0.150 0.000 1.150 35 H CB -1.744 28.121 29.762 0.172 0.000 1.409 35 H HN 0.444 nan 8.280 nan 0.000 0.420 36 L N 1.065 122.409 121.223 0.201 0.000 2.462 36 L HA 0.009 4.349 4.340 0.000 0.000 0.272 36 L C 1.342 178.359 176.870 0.244 0.000 1.166 36 L CA 0.566 55.524 54.840 0.196 0.000 0.880 36 L CB 0.480 42.580 42.059 0.067 0.000 1.142 36 L HN 0.194 nan 8.230 nan 0.000 0.473 37 D N 1.735 122.313 120.400 0.295 0.000 2.929 37 D HA 0.097 4.737 4.640 0.000 0.000 0.291 37 D C -0.231 176.315 176.300 0.410 0.000 1.086 37 D CA 0.543 54.772 54.000 0.381 0.000 0.971 37 D CB 0.633 41.773 40.800 0.566 0.000 1.275 37 D HN 0.554 nan 8.370 nan 0.000 0.469 38 W N 1.062 122.429 121.300 0.111 0.000 3.042 38 W HA 0.581 5.241 4.660 0.000 0.000 0.342 38 W C -1.747 174.863 176.519 0.151 0.000 1.240 38 W CA -1.300 56.071 57.345 0.043 0.000 1.166 38 W CB 0.439 29.847 29.460 -0.087 0.000 1.469 38 W HN -0.159 nan 8.180 nan 0.000 0.579 39 F N -0.096 119.876 119.950 0.036 0.000 2.613 39 F HA 0.827 5.354 4.527 0.000 0.000 0.314 39 F C -1.105 174.769 175.800 0.123 0.000 1.075 39 F CA -1.643 56.311 58.000 -0.077 0.000 0.945 39 F CB 2.116 41.092 39.000 -0.039 0.000 1.310 39 F HN 0.480 nan 8.300 nan 0.000 0.467 40 E N 1.663 122.016 120.200 0.255 0.000 2.260 40 E HA 0.436 4.786 4.350 0.000 0.000 0.266 40 E C -1.546 175.192 176.600 0.230 0.000 0.887 40 E CA -1.064 55.456 56.400 0.201 0.000 0.777 40 E CB 2.802 32.615 29.700 0.189 0.000 1.205 40 E HN 0.532 nan 8.360 nan 0.000 0.414 41 V N 4.488 124.543 119.914 0.234 0.000 2.470 41 V HA 0.019 4.140 4.120 0.000 0.000 0.276 41 V C 1.011 177.170 176.094 0.110 0.000 1.040 41 V CA 0.101 62.505 62.300 0.174 0.000 1.008 41 V CB 0.798 32.722 31.823 0.168 0.000 0.990 41 V HN 0.638 nan 8.190 nan 0.000 0.477 42 K N 3.121 123.573 120.400 0.086 0.000 2.308 42 K HA 0.271 4.591 4.320 0.000 0.000 0.197 42 K C 0.531 177.163 176.600 0.054 0.000 1.049 42 K CA 0.407 56.733 56.287 0.065 0.000 0.991 42 K CB 0.819 33.353 32.500 0.057 0.000 0.836 42 K HN 0.797 nan 8.250 nan 0.000 0.500 43 E N -0.065 120.167 120.200 0.054 0.000 2.378 43 E HA 0.336 4.686 4.350 0.000 0.000 0.283 43 E C -1.620 175.010 176.600 0.050 0.000 0.979 43 E CA -0.352 56.076 56.400 0.047 0.000 0.795 43 E CB 1.623 31.345 29.700 0.038 0.000 1.221 43 E HN -0.086 nan 8.360 nan 0.000 0.428 44 I N 4.795 125.396 120.570 0.053 0.000 2.418 44 I HA 0.525 4.695 4.170 0.000 0.000 0.287 44 I C -0.026 176.129 176.117 0.063 0.000 1.008 44 I CA -0.506 60.833 61.300 0.066 0.000 1.104 44 I CB 1.219 39.263 38.000 0.074 0.000 1.264 44 I HN 0.492 nan 8.210 nan 0.000 0.438 45 R N 4.419 124.957 120.500 0.063 0.000 2.962 45 R HA 0.980 5.320 4.340 0.000 0.000 0.256 45 R C -0.692 175.629 176.300 0.034 0.000 1.199 45 R CA -1.193 54.933 56.100 0.042 0.000 1.012 45 R CB 2.042 32.356 30.300 0.024 0.000 1.289 45 R HN 0.624 nan 8.270 nan 0.000 0.462 46 G N -0.282 108.512 108.800 -0.011 0.000 2.451 46 G HA2 0.385 4.346 3.960 0.000 0.000 0.292 46 G HA3 0.385 4.346 3.960 0.000 0.000 0.292 46 G C -1.298 173.557 174.900 -0.074 0.000 1.427 46 G CA -0.372 44.692 45.100 -0.060 0.000 0.792 46 G HN 0.782 nan 8.290 nan 0.000 0.498 47 T N -1.610 112.886 114.554 -0.097 0.000 2.943 47 T HA 0.775 5.125 4.350 0.000 0.000 0.284 47 T C -0.083 174.553 174.700 -0.106 0.000 1.015 47 T CA -0.636 61.416 62.100 -0.080 0.000 1.042 47 T CB 1.607 70.439 68.868 -0.060 0.000 1.055 47 T HN 0.525 nan 8.240 nan 0.000 0.500 48 I N 1.141 121.665 120.570 -0.077 0.000 2.474 48 I HA 0.640 4.810 4.170 0.000 0.000 0.294 48 I C 0.783 176.866 176.117 -0.057 0.000 1.005 48 I CA -0.840 60.415 61.300 -0.075 0.000 1.113 48 I CB 1.924 39.891 38.000 -0.056 0.000 1.289 48 I HN 0.962 nan 8.210 nan 0.000 0.436 49 G N 2.916 111.682 108.800 -0.057 0.000 3.175 49 G HA2 0.322 4.282 3.960 0.000 0.000 0.255 49 G HA3 0.322 4.282 3.960 0.000 0.000 0.255 49 G C 0.174 175.055 174.900 -0.032 0.000 1.352 49 G CA -0.109 44.967 45.100 -0.040 0.000 1.037 49 G HN 0.468 nan 8.290 nan 0.000 0.556 50 E N -0.257 119.929 120.200 -0.024 0.000 2.204 50 E HA 0.035 4.385 4.350 0.000 0.000 0.194 50 E C 2.007 178.596 176.600 -0.017 0.000 0.989 50 E CA 1.029 57.418 56.400 -0.018 0.000 0.824 50 E CB -0.026 29.665 29.700 -0.014 0.000 0.756 50 E HN 0.426 nan 8.360 nan 0.000 0.477 51 A N -0.635 122.173 122.820 -0.020 0.000 2.610 51 A HA 0.605 4.925 4.320 0.000 0.000 0.286 51 A C 1.020 178.591 177.584 -0.022 0.000 1.306 51 A CA 0.561 52.589 52.037 -0.016 0.000 0.942 51 A CB -0.344 18.649 19.000 -0.011 0.000 1.112 51 A HN 0.201 nan 8.150 nan 0.000 0.527 52 G N -0.936 107.844 108.800 -0.032 0.000 2.578 52 G HA2 -0.134 3.827 3.960 0.000 0.000 0.232 52 G HA3 -0.134 3.827 3.960 0.000 0.000 0.232 52 G C -0.036 174.813 174.900 -0.085 0.000 1.176 52 G CA -0.368 44.705 45.100 -0.046 0.000 0.968 52 G HN 0.870 nan 8.290 nan 0.000 0.583 53 V N 2.748 122.583 119.914 -0.131 0.000 2.509 53 V HA 0.200 4.320 4.120 0.000 0.000 0.297 53 V C 1.791 177.760 176.094 -0.208 0.000 1.014 53 V CA 1.848 63.987 62.300 -0.267 0.000 1.127 53 V CB 1.112 32.596 31.823 -0.565 0.000 0.925 53 V HN 0.873 nan 8.190 nan 0.000 0.480 54 K N 3.968 124.258 120.400 -0.183 0.000 2.063 54 K HA 0.122 4.442 4.320 0.000 0.000 0.204 54 K C 0.704 177.228 176.600 -0.127 0.000 1.039 54 K CA 0.679 56.897 56.287 -0.116 0.000 0.957 54 K CB 0.364 32.815 32.500 -0.082 0.000 0.764 54 K HN 0.761 nan 8.250 nan 0.000 0.447 55 E N -0.271 119.828 120.200 -0.168 0.000 2.263 55 E HA 0.181 4.532 4.350 0.000 0.000 0.268 55 E C -1.725 174.773 176.600 -0.171 0.000 0.884 55 E CA -0.671 55.664 56.400 -0.108 0.000 0.766 55 E CB 1.084 30.756 29.700 -0.046 0.000 1.196 55 E HN 0.068 nan 8.360 nan 0.000 0.416 56 Y N 2.055 122.350 120.300 -0.009 0.000 2.319 56 Y HA 0.211 4.761 4.550 0.000 0.000 0.328 56 Y C 0.242 176.135 175.900 -0.011 0.000 1.133 56 Y CA -0.021 58.075 58.100 -0.008 0.000 1.265 56 Y CB 1.179 39.634 38.460 -0.009 0.000 1.218 56 Y HN 0.340 nan 8.280 nan 0.000 0.508 57 Q N 2.503 122.385 119.800 0.136 0.000 2.309 57 Q HA 0.512 4.852 4.340 0.000 0.000 0.270 57 Q C -1.506 174.535 176.000 0.068 0.000 1.023 57 Q CA -0.752 55.095 55.803 0.073 0.000 0.758 57 Q CB 2.347 31.106 28.738 0.036 0.000 1.247 57 Q HN 0.413 nan 8.270 nan 0.000 0.455 58 V N 3.352 123.293 119.914 0.045 0.000 2.334 58 V HA 0.271 4.391 4.120 0.000 0.000 0.281 58 V C -0.052 176.052 176.094 0.018 0.000 1.016 58 V CA -0.757 61.561 62.300 0.031 0.000 0.832 58 V CB 1.447 33.274 31.823 0.007 0.000 0.999 58 V HN 0.527 nan 8.190 nan 0.000 0.439 59 V N 6.709 126.640 119.914 0.029 0.000 2.488 59 V HA 0.407 4.527 4.120 0.000 0.000 0.277 59 V C -0.134 175.983 176.094 0.038 0.000 1.046 59 V CA -0.154 62.162 62.300 0.027 0.000 0.986 59 V CB 1.249 33.090 31.823 0.030 0.000 0.989 59 V HN 0.605 nan 8.190 nan 0.000 0.475 60 L N 4.886 126.127 121.223 0.031 0.000 2.455 60 L HA 0.554 4.894 4.340 0.000 0.000 0.264 60 L C -0.420 176.475 176.870 0.042 0.000 0.968 60 L CA -0.179 54.690 54.840 0.049 0.000 0.827 60 L CB 2.345 44.405 42.059 0.001 0.000 1.317 60 L HN 0.673 nan 8.230 nan 0.000 0.407 61 E N 2.773 123.011 120.200 0.063 0.000 2.197 61 E HA 0.569 4.920 4.350 0.000 0.000 0.281 61 E C -1.278 175.298 176.600 -0.040 0.000 0.995 61 E CA -0.597 55.813 56.400 0.018 0.000 0.808 61 E CB 2.055 31.773 29.700 0.030 0.000 1.093 61 E HN 0.352 nan 8.360 nan 0.000 0.394 62 V N 2.648 122.510 119.914 -0.087 0.000 2.409 62 V HA 0.502 4.622 4.120 0.000 0.000 0.291 62 V C 0.306 176.222 176.094 -0.296 0.000 1.020 62 V CA -0.696 61.514 62.300 -0.151 0.000 0.848 62 V CB 1.762 33.566 31.823 -0.032 0.000 0.990 62 V HN 0.760 nan 8.190 nan 0.000 0.430 63 G N 4.509 112.799 108.800 -0.850 0.000 2.372 63 G HA2 0.759 4.719 3.960 0.000 0.000 0.323 63 G HA3 0.759 4.719 3.960 0.000 0.000 0.323 63 G C -1.088 173.563 174.900 -0.415 0.000 1.152 63 G CA -0.386 43.940 45.100 -1.290 0.000 0.906 63 G HN 0.716 nan 8.290 nan 0.000 0.460 64 F N 0.146 120.029 119.950 -0.111 0.000 2.613 64 F HA 0.709 5.236 4.527 0.000 0.000 0.310 64 F C -0.314 175.681 175.800 0.325 0.000 1.085 64 F CA -1.731 56.370 58.000 0.168 0.000 0.945 64 F CB 1.672 40.717 39.000 0.074 0.000 1.298 64 F HN 0.513 nan 8.300 nan 0.000 0.455 65 R N 2.853 123.602 120.500 0.415 0.000 2.389 65 R HA 0.488 4.828 4.340 0.000 0.000 0.295 65 R C -1.039 175.294 176.300 0.055 0.000 1.075 65 R CA -0.407 55.681 56.100 -0.020 0.000 1.005 65 R CB 0.548 30.767 30.300 -0.137 0.000 0.987 65 R HN 0.881 nan 8.270 nan 0.000 0.452 66 L N 3.803 124.953 121.223 -0.121 0.000 2.371 66 L HA 0.223 4.563 4.340 0.000 0.000 0.272 66 L C 0.391 177.240 176.870 -0.034 0.000 1.124 66 L CA -0.160 54.675 54.840 -0.010 0.000 0.816 66 L CB 1.366 43.388 42.059 -0.062 0.000 1.129 66 L HN 0.656 nan 8.230 nan 0.000 0.448 67 E N 1.524 121.751 120.200 0.045 0.000 2.318 67 E HA 0.100 4.450 4.350 0.000 0.000 0.265 67 E C 0.129 176.726 176.600 -0.005 0.000 1.069 67 E CA -0.394 56.014 56.400 0.014 0.000 0.893 67 E CB 0.751 30.502 29.700 0.086 0.000 1.076 67 E HN 0.547 nan 8.360 nan 0.000 0.414 68 E N -0.683 119.506 120.200 -0.019 0.000 3.070 68 E HA -0.298 4.052 4.350 0.000 0.000 0.285 68 E C -0.478 176.110 176.600 -0.021 0.000 0.972 68 E CA 0.775 57.168 56.400 -0.012 0.000 0.915 68 E CB -1.187 28.516 29.700 0.006 0.000 1.466 68 E HN 0.767 nan 8.360 nan 0.000 0.432 69 T N 0.000 114.532 114.554 -0.037 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