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 2v18_1_G 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 0.000 174.877 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 K N 0.515 120.889 120.400 -0.043 0.000 2.185 3 K HA 0.636 4.956 4.320 0.000 0.000 0.271 3 K C -1.005 175.514 176.600 -0.135 0.000 1.013 3 K CA -0.239 55.966 56.287 -0.136 0.000 0.943 3 K CB 2.508 34.904 32.500 -0.173 0.000 0.998 3 K HN 0.125 nan 8.250 nan 0.000 0.468 4 V N 3.037 122.802 119.914 -0.248 0.000 2.588 4 V HA 0.313 4.433 4.120 0.000 0.000 0.304 4 V C -1.240 174.661 176.094 -0.322 0.000 1.042 4 V CA -0.978 61.228 62.300 -0.157 0.000 0.877 4 V CB 0.880 32.655 31.823 -0.081 0.000 0.996 4 V HN 0.581 nan 8.190 nan 0.000 0.425 5 Y N 2.258 122.546 120.300 -0.019 0.000 2.528 5 Y HA 0.655 5.205 4.550 0.000 0.000 0.335 5 Y C 0.203 175.979 175.900 -0.207 0.000 1.093 5 Y CA -0.849 57.206 58.100 -0.073 0.000 1.134 5 Y CB 1.659 40.201 38.460 0.137 0.000 1.253 5 Y HN 0.480 nan 8.280 nan 0.000 0.478 6 K N 1.840 122.004 120.400 -0.394 0.000 2.259 6 K HA 0.504 4.824 4.320 0.000 0.000 0.252 6 K C -1.422 174.885 176.600 -0.490 0.000 0.936 6 K CA -0.827 55.176 56.287 -0.473 0.000 0.810 6 K CB 1.123 33.248 32.500 -0.626 0.000 1.143 6 K HN 0.643 nan 8.250 nan 0.000 0.427 7 K N 2.066 122.347 120.400 -0.198 0.000 2.182 7 K HA 0.457 4.777 4.320 0.000 0.000 0.262 7 K C -1.301 175.296 176.600 -0.005 0.000 0.957 7 K CA -0.869 55.344 56.287 -0.123 0.000 0.842 7 K CB 2.203 34.670 32.500 -0.056 0.000 1.099 7 K HN 0.199 nan 8.250 nan 0.000 0.438 8 V N 2.233 122.181 119.914 0.057 0.000 2.656 8 V HA 0.194 4.315 4.120 0.000 0.000 0.307 8 V C -0.796 175.324 176.094 0.042 0.000 1.051 8 V CA -0.765 61.589 62.300 0.090 0.000 0.893 8 V CB 1.867 33.795 31.823 0.176 0.000 0.999 8 V HN 0.753 nan 8.190 nan 0.000 0.426 9 E N 4.884 125.104 120.200 0.033 0.000 2.081 9 E HA 0.575 4.925 4.350 0.000 0.000 0.281 9 E C -1.376 175.233 176.600 0.015 0.000 0.986 9 E CA -0.325 56.089 56.400 0.024 0.000 0.796 9 E CB 0.821 30.537 29.700 0.025 0.000 1.085 9 E HN 0.535 nan 8.360 nan 0.000 0.398 10 L N 3.249 124.476 121.223 0.006 0.000 2.319 10 L HA 0.588 4.928 4.340 0.000 0.000 0.267 10 L C -0.746 176.121 176.870 -0.005 0.000 1.011 10 L CA -1.332 53.504 54.840 -0.006 0.000 0.818 10 L CB 2.091 44.136 42.059 -0.024 0.000 1.316 10 L HN 0.279 nan 8.230 nan 0.000 0.432 11 V N 0.809 120.719 119.914 -0.008 0.000 2.349 11 V HA 0.473 4.593 4.120 0.000 0.000 0.284 11 V C 0.399 176.486 176.094 -0.012 0.000 1.014 11 V CA -0.557 61.742 62.300 -0.003 0.000 0.826 11 V CB 1.300 33.126 31.823 0.004 0.000 1.009 11 V HN 0.863 nan 8.190 nan 0.000 0.431 12 G N 2.895 111.684 108.800 -0.020 0.000 2.353 12 G HA2 0.594 4.554 3.960 0.000 0.000 0.284 12 G HA3 0.594 4.554 3.960 0.000 0.000 0.284 12 G C 0.044 174.942 174.900 -0.003 0.000 1.172 12 G CA -0.057 45.027 45.100 -0.027 0.000 0.854 12 G HN 0.745 nan 8.290 nan 0.000 0.485 13 T N -1.407 113.149 114.554 0.004 0.000 2.908 13 T HA 0.771 5.121 4.350 0.000 0.000 0.290 13 T C -0.402 174.318 174.700 0.034 0.000 1.034 13 T CA -0.817 61.300 62.100 0.029 0.000 1.010 13 T CB 2.139 71.020 68.868 0.021 0.000 1.068 13 T HN 0.981 nan 8.240 nan 0.000 0.481 14 S N 0.218 115.963 115.700 0.075 0.000 2.543 14 S HA 0.316 4.786 4.470 0.000 0.000 0.274 14 S C 0.004 174.695 174.600 0.151 0.000 1.149 14 S CA -0.664 57.585 58.200 0.081 0.000 0.866 14 S CB 1.710 64.942 63.200 0.053 0.000 1.111 14 S HN 0.824 nan 8.310 nan 0.000 0.457 15 E N 1.491 121.756 120.200 0.109 0.000 2.442 15 E HA 0.043 4.393 4.350 0.000 0.000 0.195 15 E C 0.923 177.632 176.600 0.183 0.000 1.030 15 E CA 0.184 56.658 56.400 0.122 0.000 0.869 15 E CB 0.250 29.982 29.700 0.053 0.000 0.857 15 E HN 0.554 nan 8.360 nan 0.000 0.505 16 E N 0.413 120.695 120.200 0.137 0.000 2.075 16 E HA 0.083 4.433 4.350 0.000 0.000 0.190 16 E C 1.062 177.685 176.600 0.038 0.000 0.969 16 E CA 0.695 57.146 56.400 0.085 0.000 0.815 16 E CB 0.633 30.348 29.700 0.024 0.000 0.776 16 E HN 0.176 nan 8.360 nan 0.000 0.457 17 G N -0.793 107.956 108.800 -0.086 0.000 2.342 17 G HA2 0.249 4.210 3.960 0.000 0.000 0.297 17 G HA3 0.249 4.210 3.960 0.000 0.000 0.297 17 G C 0.140 174.721 174.900 -0.532 0.000 1.313 17 G CA -0.690 44.107 45.100 -0.505 0.000 0.830 17 G HN 0.008 nan 8.290 nan 0.000 0.506 18 L N -0.341 120.523 121.223 -0.599 0.000 2.027 18 L HA 0.021 4.361 4.340 0.000 0.000 0.206 18 L C 2.819 179.592 176.870 -0.162 0.000 1.074 18 L CA 1.543 56.193 54.840 -0.317 0.000 0.745 18 L CB -0.301 41.619 42.059 -0.232 0.000 0.898 18 L HN 0.656 nan 8.230 nan 0.000 0.433 19 E N 0.319 120.433 120.200 -0.143 0.000 2.085 19 E HA -0.220 4.130 4.350 0.000 0.000 0.194 19 E C 2.236 178.780 176.600 -0.095 0.000 0.994 19 E CA 1.462 57.805 56.400 -0.094 0.000 0.801 19 E CB -0.265 29.393 29.700 -0.070 0.000 0.743 19 E HN 0.460 nan 8.360 nan 0.000 0.453 20 A N 0.730 123.493 122.820 -0.095 0.000 1.969 20 A HA -0.063 4.257 4.320 0.000 0.000 0.218 20 A C 2.319 179.867 177.584 -0.060 0.000 1.169 20 A CA 1.657 53.653 52.037 -0.067 0.000 0.635 20 A CB -0.677 18.294 19.000 -0.048 0.000 0.810 20 A HN 0.295 nan 8.150 nan 0.000 0.445 21 A N 0.010 122.795 122.820 -0.059 0.000 1.898 21 A HA -0.043 4.277 4.320 0.000 0.000 0.216 21 A C 2.101 179.642 177.584 -0.073 0.000 1.181 21 A CA 1.439 53.456 52.037 -0.034 0.000 0.620 21 A CB -0.563 18.440 19.000 0.005 0.000 0.819 21 A HN 0.477 nan 8.150 nan 0.000 0.442 22 I N -0.456 120.048 120.570 -0.111 0.000 2.179 22 I HA -0.278 3.892 4.170 0.000 0.000 0.242 22 I C 2.702 178.689 176.117 -0.217 0.000 1.088 22 I CA 1.224 62.406 61.300 -0.196 0.000 1.357 22 I CB -0.322 37.522 38.000 -0.261 0.000 1.051 22 I HN 0.348 nan 8.210 nan 0.000 0.409 23 Q N 0.510 120.213 119.800 -0.162 0.000 2.170 23 Q HA -0.165 4.176 4.340 0.000 0.000 0.203 23 Q C 2.455 178.393 176.000 -0.103 0.000 0.976 23 Q CA 1.689 57.413 55.803 -0.132 0.000 0.858 23 Q CB -0.355 28.329 28.738 -0.091 0.000 0.907 23 Q HN 0.586 nan 8.270 nan 0.000 0.433 24 A N 1.240 124.010 122.820 -0.084 0.000 1.877 24 A HA -0.127 4.194 4.320 0.000 0.000 0.216 24 A C 2.362 179.902 177.584 -0.073 0.000 1.186 24 A CA 1.977 53.976 52.037 -0.063 0.000 0.620 24 A CB -0.719 18.255 19.000 -0.043 0.000 0.822 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 A N -0.300 122.467 122.820 -0.088 0.000 1.877 25 A HA -0.051 4.269 4.320 0.000 0.000 0.216 25 A C 2.172 179.692 177.584 -0.106 0.000 1.186 25 A CA 1.559 53.541 52.037 -0.091 0.000 0.620 25 A CB -0.632 18.309 19.000 -0.099 0.000 0.822 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 L N -0.974 120.166 121.223 -0.139 0.000 2.141 26 L HA -0.136 4.205 4.340 0.000 0.000 0.209 26 L C 3.019 179.831 176.870 -0.097 0.000 1.094 26 L CA 0.868 55.629 54.840 -0.132 0.000 0.763 26 L CB -0.539 41.416 42.059 -0.173 0.000 0.908 26 L HN 0.451 nan 8.230 nan 0.000 0.437 27 A N 0.198 122.967 122.820 -0.086 0.000 1.969 27 A HA -0.213 4.107 4.320 0.000 0.000 0.218 27 A C 2.358 179.901 177.584 -0.067 0.000 1.169 27 A CA 1.530 53.526 52.037 -0.068 0.000 0.635 27 A CB -0.359 18.606 19.000 -0.057 0.000 0.810 27 A HN 0.267 nan 8.150 nan 0.000 0.445 28 R N 0.222 120.681 120.500 -0.070 0.000 2.073 28 R HA 0.101 4.441 4.340 0.000 0.000 0.229 28 R C 2.144 178.393 176.300 -0.085 0.000 1.120 28 R CA 1.781 57.840 56.100 -0.068 0.000 0.967 28 R CB -0.969 29.296 30.300 -0.059 0.000 0.862 28 R HN 0.336 nan 8.270 nan 0.000 0.436 29 A N 0.966 123.727 122.820 -0.099 0.000 1.908 29 A HA -0.210 4.110 4.320 0.000 0.000 0.218 29 A C 2.240 179.736 177.584 -0.146 0.000 1.181 29 A CA 1.799 53.757 52.037 -0.133 0.000 0.627 29 A CB -0.673 18.247 19.000 -0.133 0.000 0.818 29 A HN 0.449 nan 8.150 nan 0.000 0.445 30 R N -0.047 120.385 120.500 -0.113 0.000 2.152 30 R HA -0.117 4.223 4.340 0.000 0.000 0.232 30 R C 1.844 178.083 176.300 -0.102 0.000 1.117 30 R CA 1.698 57.735 56.100 -0.104 0.000 0.981 30 R CB -0.240 30.015 30.300 -0.075 0.000 0.870 30 R HN 0.505 nan 8.270 nan 0.000 0.451 31 K N -1.090 119.255 120.400 -0.091 0.000 2.211 31 K HA -0.063 4.258 4.320 0.000 0.000 0.203 31 K C 1.256 177.802 176.600 -0.089 0.000 1.050 31 K CA 1.583 57.823 56.287 -0.078 0.000 0.945 31 K CB 0.203 32.664 32.500 -0.065 0.000 0.732 31 K HN 0.149 nan 8.250 nan 0.000 0.451 32 T N -0.276 114.208 114.554 -0.116 0.000 2.989 32 T HA 0.247 4.597 4.350 0.000 0.000 0.250 32 T C 0.052 174.648 174.700 -0.173 0.000 0.981 32 T CA -0.164 61.862 62.100 -0.123 0.000 0.980 32 T CB 0.555 69.354 68.868 -0.114 0.000 1.133 32 T HN -0.094 nan 8.240 nan 0.000 0.489 33 L N 2.085 123.161 121.223 -0.244 0.000 2.331 33 L HA 0.624 4.964 4.340 0.000 0.000 0.275 33 L C -0.024 176.669 176.870 -0.294 0.000 1.022 33 L CA -0.934 53.681 54.840 -0.375 0.000 0.812 33 L CB 1.729 43.383 42.059 -0.675 0.000 1.257 33 L HN -0.074 nan 8.230 nan 0.000 0.435 34 R N 0.655 120.991 120.500 -0.273 0.000 2.787 34 R HA 0.443 4.783 4.340 0.000 0.000 0.271 34 R C -0.580 175.599 176.300 -0.201 0.000 0.993 34 R CA -0.936 54.965 56.100 -0.331 0.000 0.993 34 R CB 1.113 31.132 30.300 -0.469 0.000 1.155 34 R HN 0.656 nan 8.270 nan 0.000 0.486 35 H N -0.057 119.059 119.070 0.076 0.000 2.839 35 H HA -0.160 4.396 4.556 0.000 0.000 0.298 35 H C -0.558 174.902 175.328 0.219 0.000 1.224 35 H CA 0.298 56.435 56.048 0.148 0.000 1.144 35 H CB -1.869 27.992 29.762 0.165 0.000 1.372 35 H HN 0.420 nan 8.280 nan 0.000 0.408 36 L N 1.257 122.588 121.223 0.180 0.000 2.534 36 L HA -0.006 4.334 4.340 0.000 0.000 0.271 36 L C 1.338 178.342 176.870 0.224 0.000 1.178 36 L CA 0.546 55.494 54.840 0.180 0.000 0.907 36 L CB 0.438 42.530 42.059 0.054 0.000 1.164 36 L HN 0.157 nan 8.230 nan 0.000 0.482 37 D N 1.813 122.377 120.400 0.274 0.000 2.995 37 D HA 0.097 4.737 4.640 0.000 0.000 0.289 37 D C -0.218 176.318 176.300 0.393 0.000 1.116 37 D CA 0.553 54.769 54.000 0.358 0.000 0.994 37 D CB 0.485 41.604 40.800 0.531 0.000 1.209 37 D HN 0.536 nan 8.370 nan 0.000 0.458 38 W N 1.045 122.420 121.300 0.125 0.000 3.062 38 W HA 0.591 5.252 4.660 0.000 0.000 0.336 38 W C -1.692 174.930 176.519 0.171 0.000 1.224 38 W CA -1.354 56.032 57.345 0.068 0.000 1.159 38 W CB 0.474 29.896 29.460 -0.063 0.000 1.454 38 W HN -0.146 nan 8.180 nan 0.000 0.569 39 F N 0.012 120.011 119.950 0.081 0.000 2.603 39 F HA 0.817 5.344 4.527 0.000 0.000 0.317 39 F C -1.047 174.834 175.800 0.135 0.000 1.066 39 F CA -1.594 56.383 58.000 -0.038 0.000 0.941 39 F CB 2.102 41.089 39.000 -0.021 0.000 1.291 39 F HN 0.485 nan 8.300 nan 0.000 0.472 40 E N 1.769 122.119 120.200 0.250 0.000 2.260 40 E HA 0.428 4.779 4.350 0.000 0.000 0.266 40 E C -1.532 175.196 176.600 0.213 0.000 0.887 40 E CA -1.089 55.421 56.400 0.184 0.000 0.777 40 E CB 2.804 32.611 29.700 0.178 0.000 1.205 40 E HN 0.524 nan 8.360 nan 0.000 0.414 41 V N 4.576 124.616 119.914 0.210 0.000 2.470 41 V HA 0.015 4.135 4.120 0.000 0.000 0.276 41 V C 1.069 177.226 176.094 0.105 0.000 1.040 41 V CA 0.076 62.476 62.300 0.167 0.000 1.008 41 V CB 0.741 32.662 31.823 0.164 0.000 0.990 41 V HN 0.634 nan 8.190 nan 0.000 0.477 42 K N 3.547 123.999 120.400 0.086 0.000 2.168 42 K HA 0.167 4.487 4.320 0.000 0.000 0.201 42 K C 0.586 177.219 176.600 0.054 0.000 1.049 42 K CA 0.751 57.077 56.287 0.064 0.000 0.974 42 K CB 0.486 33.020 32.500 0.056 0.000 0.792 42 K HN 0.954 nan 8.250 nan 0.000 0.463 43 E N -0.331 119.901 120.200 0.053 0.000 2.407 43 E HA 0.398 4.748 4.350 0.000 0.000 0.279 43 E C -1.140 175.492 176.600 0.052 0.000 1.012 43 E CA -0.628 55.801 56.400 0.048 0.000 0.800 43 E CB 1.345 31.068 29.700 0.039 0.000 1.276 43 E HN -0.128 nan 8.360 nan 0.000 0.452 44 I N 1.678 122.281 120.570 0.055 0.000 2.382 44 I HA 0.486 4.656 4.170 0.000 0.000 0.286 44 I C -0.023 176.132 176.117 0.063 0.000 1.002 44 I CA -0.515 60.826 61.300 0.068 0.000 1.135 44 I CB 1.305 39.352 38.000 0.079 0.000 1.288 44 I HN 0.411 nan 8.210 nan 0.000 0.448 45 R N 3.522 124.058 120.500 0.060 0.000 3.018 45 R HA 0.948 5.288 4.340 0.000 0.000 0.243 45 R C -0.374 175.945 176.300 0.031 0.000 1.315 45 R CA -1.183 54.939 56.100 0.037 0.000 1.039 45 R CB 2.073 32.388 30.300 0.024 0.000 1.315 45 R HN 0.740 nan 8.270 nan 0.000 0.492 46 G N -0.388 108.407 108.800 -0.009 0.000 2.322 46 G HA2 0.302 4.262 3.960 0.000 0.000 0.295 46 G HA3 0.302 4.262 3.960 0.000 0.000 0.295 46 G C -1.316 173.541 174.900 -0.070 0.000 1.369 46 G CA -0.611 44.456 45.100 -0.054 0.000 0.821 46 G HN 0.603 nan 8.290 nan 0.000 0.536 47 T N -1.797 112.699 114.554 -0.097 0.000 2.950 47 T HA 0.802 5.152 4.350 0.000 0.000 0.288 47 T C -0.228 174.410 174.700 -0.103 0.000 1.035 47 T CA -0.733 61.319 62.100 -0.079 0.000 1.028 47 T CB 1.819 70.652 68.868 -0.059 0.000 1.109 47 T HN 0.610 nan 8.240 nan 0.000 0.514 48 I N 0.904 121.429 120.570 -0.074 0.000 2.465 48 I HA 0.654 4.824 4.170 0.000 0.000 0.291 48 I C 0.685 176.769 176.117 -0.054 0.000 1.014 48 I CA -0.816 60.441 61.300 -0.072 0.000 1.093 48 I CB 1.966 39.934 38.000 -0.054 0.000 1.267 48 I HN 0.979 nan 8.210 nan 0.000 0.431 49 G N 2.971 111.739 108.800 -0.054 0.000 3.251 49 G HA2 0.282 4.242 3.960 0.000 0.000 0.248 49 G HA3 0.282 4.242 3.960 0.000 0.000 0.248 49 G C 0.226 175.107 174.900 -0.031 0.000 1.320 49 G CA -0.236 44.840 45.100 -0.039 0.000 0.982 49 G HN 0.636 nan 8.290 nan 0.000 0.575 50 E N -1.072 119.114 120.200 -0.023 0.000 2.204 50 E HA 0.034 4.384 4.350 0.000 0.000 0.194 50 E C 1.995 178.585 176.600 -0.016 0.000 0.989 50 E CA 1.099 57.489 56.400 -0.017 0.000 0.824 50 E CB -0.035 29.658 29.700 -0.013 0.000 0.756 50 E HN 0.404 nan 8.360 nan 0.000 0.477 51 A N -0.110 122.699 122.820 -0.019 0.000 2.507 51 A HA 0.522 4.842 4.320 0.000 0.000 0.270 51 A C 0.857 178.429 177.584 -0.020 0.000 1.318 51 A CA 0.557 52.586 52.037 -0.015 0.000 0.924 51 A CB -0.155 18.839 19.000 -0.010 0.000 1.061 51 A HN 0.391 nan 8.150 nan 0.000 0.516 52 G N -0.994 107.788 108.800 -0.031 0.000 2.662 52 G HA2 -0.136 3.824 3.960 0.000 0.000 0.236 52 G HA3 -0.136 3.824 3.960 0.000 0.000 0.236 52 G C -0.013 174.839 174.900 -0.080 0.000 1.212 52 G CA -0.354 44.721 45.100 -0.042 0.000 0.968 52 G HN 0.825 nan 8.290 nan 0.000 0.576 53 V N 2.306 122.147 119.914 -0.123 0.000 2.694 53 V HA 0.310 4.430 4.120 0.000 0.000 0.306 53 V C 1.658 177.625 176.094 -0.211 0.000 1.054 53 V CA 1.925 64.072 62.300 -0.254 0.000 1.161 53 V CB 1.336 32.847 31.823 -0.521 0.000 0.916 53 V HN 0.918 nan 8.190 nan 0.000 0.490 54 K N 3.077 123.353 120.400 -0.207 0.000 2.286 54 K HA 0.220 4.540 4.320 0.000 0.000 0.203 54 K C 0.616 177.139 176.600 -0.128 0.000 1.078 54 K CA 0.251 56.462 56.287 -0.127 0.000 0.957 54 K CB 0.478 32.926 32.500 -0.087 0.000 1.018 54 K HN 0.781 nan 8.250 nan 0.000 0.484 55 E N -0.015 120.083 120.200 -0.171 0.000 2.274 55 E HA 0.164 4.514 4.350 0.000 0.000 0.269 55 E C -1.699 174.813 176.600 -0.146 0.000 0.891 55 E CA -0.698 55.643 56.400 -0.098 0.000 0.784 55 E CB 0.908 30.584 29.700 -0.039 0.000 1.225 55 E HN 0.055 nan 8.360 nan 0.000 0.412 56 Y N 2.272 122.569 120.300 -0.006 0.000 2.319 56 Y HA 0.214 4.765 4.550 0.000 0.000 0.328 56 Y C 0.276 176.171 175.900 -0.008 0.000 1.133 56 Y CA 0.041 58.138 58.100 -0.005 0.000 1.265 56 Y CB 1.226 39.682 38.460 -0.005 0.000 1.218 56 Y HN 0.383 nan 8.280 nan 0.000 0.508 57 Q N 2.554 122.439 119.800 0.142 0.000 2.397 57 Q HA 0.425 4.765 4.340 0.000 0.000 0.260 57 Q C -1.501 174.540 176.000 0.068 0.000 1.002 57 Q CA -0.636 55.213 55.803 0.075 0.000 0.716 57 Q CB 2.054 30.815 28.738 0.038 0.000 1.258 57 Q HN 0.421 nan 8.270 nan 0.000 0.477 58 V N 3.361 123.306 119.914 0.051 0.000 2.334 58 V HA 0.226 4.346 4.120 0.000 0.000 0.267 58 V C 0.166 176.276 176.094 0.026 0.000 1.040 58 V CA -0.654 61.669 62.300 0.039 0.000 0.866 58 V CB 1.195 33.029 31.823 0.019 0.000 1.019 58 V HN 0.493 nan 8.190 nan 0.000 0.468 59 V N 6.789 126.724 119.914 0.035 0.000 2.555 59 V HA 0.375 4.495 4.120 0.000 0.000 0.286 59 V C -0.081 176.039 176.094 0.044 0.000 1.044 59 V CA -0.153 62.167 62.300 0.032 0.000 1.026 59 V CB 1.251 33.094 31.823 0.033 0.000 0.981 59 V HN 0.601 nan 8.190 nan 0.000 0.480 60 L N 4.683 125.929 121.223 0.038 0.000 2.464 60 L HA 0.550 4.890 4.340 0.000 0.000 0.266 60 L C -0.501 176.399 176.870 0.050 0.000 0.965 60 L CA -0.179 54.695 54.840 0.056 0.000 0.833 60 L CB 2.306 44.371 42.059 0.010 0.000 1.296 60 L HN 0.688 nan 8.230 nan 0.000 0.405 61 E N 2.515 122.759 120.200 0.073 0.000 2.156 61 E HA 0.584 4.934 4.350 0.000 0.000 0.279 61 E C -1.337 175.250 176.600 -0.021 0.000 0.965 61 E CA -0.535 55.882 56.400 0.029 0.000 0.789 61 E CB 1.973 31.696 29.700 0.038 0.000 1.098 61 E HN 0.359 nan 8.360 nan 0.000 0.397 62 V N 3.052 122.924 119.914 -0.069 0.000 2.384 62 V HA 0.515 4.635 4.120 0.000 0.000 0.287 62 V C 0.328 176.258 176.094 -0.273 0.000 1.020 62 V CA -0.601 61.622 62.300 -0.129 0.000 0.850 62 V CB 1.718 33.527 31.823 -0.022 0.000 0.987 62 V HN 0.751 nan 8.190 nan 0.000 0.436 63 G N 4.717 113.051 108.800 -0.776 0.000 2.343 63 G HA2 0.737 4.697 3.960 0.000 0.000 0.319 63 G HA3 0.737 4.697 3.960 0.000 0.000 0.319 63 G C -1.054 173.618 174.900 -0.380 0.000 1.126 63 G CA -0.381 44.038 45.100 -1.135 0.000 0.889 63 G HN 0.695 nan 8.290 nan 0.000 0.457 64 F N 0.244 120.114 119.950 -0.132 0.000 2.601 64 F HA 0.722 5.249 4.527 0.000 0.000 0.309 64 F C -0.249 175.716 175.800 0.276 0.000 1.089 64 F CA -1.745 56.330 58.000 0.125 0.000 0.940 64 F CB 1.744 40.779 39.000 0.057 0.000 1.273 64 F HN 0.511 nan 8.300 nan 0.000 0.450 65 R N 3.064 123.794 120.500 0.383 0.000 2.389 65 R HA 0.485 4.826 4.340 0.000 0.000 0.295 65 R C -1.007 175.309 176.300 0.028 0.000 1.075 65 R CA -0.437 55.641 56.100 -0.037 0.000 1.005 65 R CB 0.564 30.781 30.300 -0.138 0.000 0.987 65 R HN 0.892 nan 8.270 nan 0.000 0.452 66 L N 4.055 125.192 121.223 -0.143 0.000 2.380 66 L HA 0.167 4.508 4.340 0.000 0.000 0.273 66 L C 0.676 177.520 176.870 -0.044 0.000 1.138 66 L CA 0.031 54.855 54.840 -0.026 0.000 0.832 66 L CB 1.087 43.098 42.059 -0.080 0.000 1.124 66 L HN 0.684 nan 8.230 nan 0.000 0.454 67 E N 1.903 122.127 120.200 0.040 0.000 2.385 67 E HA 0.168 4.518 4.350 0.000 0.000 0.254 67 E C -0.340 176.253 176.600 -0.012 0.000 1.228 67 E CA -0.584 55.819 56.400 0.005 0.000 0.956 67 E CB 0.541 30.290 29.700 0.083 0.000 1.116 67 E HN 0.576 nan 8.360 nan 0.000 0.507 68 E N -0.668 119.522 120.200 -0.016 0.000 6.582 68 E HA -0.191 4.159 4.350 0.000 0.000 0.193 68 E C -1.319 175.265 176.600 -0.027 0.000 1.234 68 E CA 0.589 56.982 56.400 -0.012 0.000 1.476 68 E CB -1.605 28.097 29.700 0.004 0.000 0.955 68 E HN 0.748 nan 8.360 nan 0.000 0.300 69 T N 0.000 114.535 114.554 -0.031 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