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 2b9p_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RXVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.827 174.700 0.212 0.000 1.109 1 T CA 0.000 62.214 62.100 0.190 0.000 1.349 1 T CB 0.000 68.942 68.868 0.123 0.000 0.612 2 V N 1.395 121.587 119.914 0.463 0.000 2.837 2 V HA 0.270 4.390 4.120 0.000 0.000 0.291 2 V C 0.785 177.180 176.094 0.502 0.000 1.966 2 V CA -0.799 61.621 62.300 0.200 0.000 0.885 2 V CB -0.127 31.760 31.823 0.107 0.000 1.281 2 V HN 1.366 nan 8.190 nan 0.000 0.372 3 L N -0.615 120.733 121.223 0.208 0.000 5.352 3 L HA -0.313 4.027 4.340 0.000 0.000 0.053 3 L C 0.262 177.338 176.870 0.342 0.000 2.872 3 L CA 2.446 57.406 54.840 0.199 0.000 1.575 3 L CB -0.734 41.410 42.059 0.142 0.000 2.871 3 L HN 1.285 nan 8.230 nan 0.000 0.934 4 H N -4.736 114.334 119.070 -0.000 0.000 2.904 4 H HA 0.019 4.575 4.556 -0.000 0.000 0.242 4 H C 0.021 175.349 175.328 -0.000 0.000 1.152 4 H CA 0.051 56.099 56.048 -0.000 0.000 1.872 4 H CB -0.561 29.201 29.762 -0.000 0.000 1.638 4 H HN 0.294 nan 8.280 nan 0.000 0.430 5 V N 2.026 121.970 119.914 0.049 0.000 2.279 5 V HA -0.323 3.797 4.120 0.000 0.000 0.136 5 V C 2.067 178.188 176.094 0.045 0.000 0.726 5 V CA 1.797 64.111 62.300 0.024 0.000 1.184 5 V CB -0.629 31.198 31.823 0.006 0.000 0.757 5 V HN 0.939 nan 8.190 nan 0.000 0.443 6 Q N -0.413 119.408 119.800 0.034 0.000 2.444 6 Q HA -0.439 3.901 4.340 0.000 0.000 0.296 6 Q C 1.988 178.006 176.000 0.031 0.000 1.005 6 Q CA 2.626 58.446 55.803 0.029 0.000 0.970 6 Q CB -1.104 27.652 28.738 0.031 0.000 0.957 6 Q HN 0.820 nan 8.270 nan 0.000 0.593 7 E N 0.811 121.034 120.200 0.039 0.000 2.520 7 E HA -0.331 4.019 4.350 0.000 0.000 0.248 7 E C 1.690 178.307 176.600 0.029 0.000 0.958 7 E CA 2.786 59.206 56.400 0.034 0.000 1.105 7 E CB -0.684 29.044 29.700 0.046 0.000 1.086 7 E HN 0.548 nan 8.360 nan 0.000 0.523 8 I N 1.056 121.648 120.570 0.037 0.000 2.285 8 I HA -0.320 3.850 4.170 0.000 0.000 0.253 8 I C 3.056 179.184 176.117 0.019 0.000 1.104 8 I CA 2.029 63.345 61.300 0.028 0.000 1.372 8 I CB -0.619 37.400 38.000 0.031 0.000 1.057 8 I HN 0.308 nan 8.210 nan 0.000 0.431 9 R N 1.076 121.587 120.500 0.019 0.000 2.152 9 R HA -0.172 4.168 4.340 0.000 0.000 0.232 9 R C 1.248 177.554 176.300 0.011 0.000 1.117 9 R CA 1.621 57.728 56.100 0.013 0.000 0.981 9 R CB -0.137 30.171 30.300 0.012 0.000 0.870 9 R HN 0.318 nan 8.270 nan 0.000 0.451 10 D N 0.304 120.711 120.400 0.012 0.000 2.363 10 D HA -0.045 4.595 4.640 0.000 0.000 0.226 10 D C 0.249 176.554 176.300 0.008 0.000 1.020 10 D CA 0.522 54.528 54.000 0.009 0.000 0.892 10 D CB 0.176 40.982 40.800 0.010 0.000 0.900 10 D HN 0.219 nan 8.370 nan 0.000 0.531 11 M N 1.883 121.489 119.600 0.009 0.000 3.742 11 M HA 0.070 4.550 4.480 0.000 0.000 0.197 11 M C 0.527 176.831 176.300 0.006 0.000 1.417 11 M CA -0.122 55.183 55.300 0.008 0.000 1.653 11 M CB -1.864 30.741 32.600 0.010 0.000 1.079 11 M HN -0.109 nan 8.290 nan 0.000 0.558 12 T N 0.636 115.193 114.554 0.005 0.000 2.520 12 T HA -0.132 4.218 4.350 0.000 0.000 0.313 12 T C -1.438 173.264 174.700 0.004 0.000 0.955 12 T CA -0.227 61.876 62.100 0.004 0.000 1.204 12 T CB -0.476 68.394 68.868 0.003 0.000 1.071 12 T HN 0.335 nan 8.240 nan 0.000 0.444 13 P HA -0.185 nan 4.420 nan 0.000 0.208 13 P C 1.834 179.135 177.300 0.002 0.000 1.189 13 P CA 2.126 65.227 63.100 0.002 0.000 0.931 13 P CB -0.835 30.866 31.700 0.002 0.000 0.783 14 A N 0.628 123.449 122.820 0.002 0.000 1.883 14 A HA -0.363 3.957 4.320 0.000 0.000 0.232 14 A C 2.174 179.760 177.584 0.002 0.000 1.671 14 A CA 3.200 55.238 52.037 0.002 0.000 0.748 14 A CB -1.889 17.112 19.000 0.002 0.000 0.850 14 A HN 0.340 nan 8.150 nan 0.000 0.488 15 E N -1.289 118.913 120.200 0.003 0.000 2.002 15 E HA -0.271 4.079 4.350 0.000 0.000 0.205 15 E C 2.058 178.660 176.600 0.004 0.000 1.020 15 E CA 1.310 57.712 56.400 0.003 0.000 0.856 15 E CB -0.350 29.352 29.700 0.004 0.000 0.788 15 E HN 0.569 nan 8.360 nan 0.000 0.477 16 R N 0.996 121.499 120.500 0.004 0.000 2.366 16 R HA -0.299 4.041 4.340 0.000 0.000 0.249 16 R C 2.130 178.432 176.300 0.003 0.000 1.064 16 R CA 2.461 58.563 56.100 0.003 0.000 0.925 16 R CB -0.626 29.675 30.300 0.003 0.000 0.952 16 R HN 0.362 nan 8.270 nan 0.000 0.444 17 E N -0.776 119.425 120.200 0.002 0.000 2.931 17 E HA -0.154 4.196 4.350 0.000 0.000 0.396 17 E C 1.925 178.527 176.600 0.002 0.000 0.760 17 E CA 0.477 56.878 56.400 0.002 0.000 2.407 17 E CB -0.372 29.329 29.700 0.001 0.000 1.219 17 E HN 0.350 nan 8.360 nan 0.000 0.546 18 A N 1.929 124.750 122.820 0.002 0.000 1.698 18 A HA -0.424 3.896 4.320 0.000 0.000 0.304 18 A C 2.083 179.669 177.584 0.003 0.000 3.354 18 A CA 3.103 55.141 52.037 0.002 0.000 0.884 18 A CB -1.613 17.388 19.000 0.002 0.000 0.798 18 A HN 0.710 nan 8.150 nan 0.000 0.543 19 E N -0.185 120.017 120.200 0.003 0.000 2.114 19 E HA -0.240 4.110 4.350 0.000 0.000 0.199 19 E C 1.897 178.500 176.600 0.004 0.000 1.008 19 E CA 1.978 58.381 56.400 0.004 0.000 0.810 19 E CB -0.550 29.153 29.700 0.005 0.000 0.739 19 E HN 0.671 nan 8.360 nan 0.000 0.456 20 L N 1.534 122.759 121.223 0.003 0.000 1.993 20 L HA -0.121 4.219 4.340 0.000 0.000 0.206 20 L C 1.415 178.286 176.870 0.002 0.000 1.074 20 L CA 2.321 57.162 54.840 0.002 0.000 0.746 20 L CB -1.605 40.454 42.059 0.001 0.000 0.896 20 L HN -0.015 nan 8.230 nan 0.000 0.435 21 D N 0.713 121.114 120.400 0.001 0.000 2.440 21 D HA -0.308 4.332 4.640 0.000 0.000 0.476 21 D C 1.632 177.933 176.300 0.002 0.000 1.144 21 D CA 1.991 55.992 54.000 0.001 0.000 1.398 21 D CB -0.688 40.113 40.800 0.001 0.000 1.516 21 D HN 0.422 nan 8.370 nan 0.000 0.512 22 D N 0.724 121.125 120.400 0.002 0.000 2.978 22 D HA -0.264 4.376 4.640 0.000 0.000 0.235 22 D C 2.246 178.548 176.300 0.002 0.000 1.081 22 D CA 1.832 55.833 54.000 0.002 0.000 0.925 22 D CB -1.123 39.679 40.800 0.003 0.000 1.070 22 D HN 0.397 nan 8.370 nan 0.000 0.494 23 L N 0.473 121.697 121.223 0.003 0.000 2.553 23 L HA -0.440 3.900 4.340 0.000 0.000 0.245 23 L C 2.433 179.304 176.870 0.002 0.000 1.547 23 L CA 2.620 57.462 54.840 0.002 0.000 0.787 23 L CB -1.450 40.611 42.059 0.002 0.000 1.226 23 L HN 0.185 nan 8.230 nan 0.000 0.399 24 K N -0.561 119.839 120.400 0.001 0.000 1.981 24 K HA -0.267 4.053 4.320 0.000 0.000 0.228 24 K C 1.785 178.386 176.600 0.001 0.000 1.050 24 K CA 3.025 59.313 56.287 0.001 0.000 1.001 24 K CB -0.565 31.935 32.500 0.000 0.000 0.738 24 K HN 0.577 nan 8.250 nan 0.000 0.447 25 T N 2.070 116.625 114.554 0.001 0.000 2.202 25 T HA -0.362 3.988 4.350 0.000 0.000 0.191 25 T C 1.603 176.304 174.700 0.001 0.000 1.646 25 T CA 2.644 64.745 62.100 0.001 0.000 0.997 25 T CB -1.402 67.467 68.868 0.002 0.000 0.802 25 T HN 0.694 nan 8.240 nan 0.000 0.437 26 E N 3.705 123.906 120.200 0.002 0.000 2.020 26 E HA -0.261 4.089 4.350 0.000 0.000 0.229 26 E C 2.134 178.735 176.600 0.002 0.000 1.022 26 E CA 2.067 58.468 56.400 0.002 0.000 0.903 26 E CB -1.317 28.384 29.700 0.003 0.000 0.812 26 E HN 0.640 nan 8.360 nan 0.000 0.529 27 L N 0.891 122.115 121.223 0.002 0.000 2.179 27 L HA -0.335 4.005 4.340 0.000 0.000 0.246 27 L C 3.088 179.959 176.870 0.001 0.000 1.120 27 L CA 2.363 57.204 54.840 0.001 0.000 0.846 27 L CB -1.442 40.618 42.059 0.001 0.000 0.958 27 L HN 0.258 nan 8.230 nan 0.000 0.444 28 L N -0.266 120.958 121.223 0.001 0.000 2.077 28 L HA -0.384 3.956 4.340 0.000 0.000 0.231 28 L C 2.709 179.580 176.870 0.001 0.000 1.100 28 L CA 2.149 56.989 54.840 0.001 0.000 0.819 28 L CB -0.507 41.553 42.059 0.001 0.000 0.913 28 L HN 0.462 nan 8.230 nan 0.000 0.446 29 N N -0.146 118.555 118.700 0.001 0.000 2.036 29 N HA -0.307 4.433 4.740 0.000 0.000 0.199 29 N C 1.752 177.263 175.510 0.001 0.000 1.036 29 N CA 1.966 55.017 53.050 0.001 0.000 0.870 29 N CB -0.739 37.749 38.487 0.001 0.000 1.055 29 N HN 0.593 nan 8.380 nan 0.000 0.436 30 A N 2.416 125.236 122.820 0.001 0.000 1.906 30 A HA -0.244 4.076 4.320 0.000 0.000 0.222 30 A C 1.503 179.088 177.584 0.001 0.000 1.282 30 A CA 1.403 53.441 52.037 0.001 0.000 0.675 30 A CB -0.791 18.210 19.000 0.001 0.000 0.838 30 A HN 0.371 nan 8.150 nan 0.000 0.469 34 Q N 2.138 121.939 119.800 0.001 0.000 1.817 34 Q HA -0.325 4.015 4.340 0.000 0.000 0.290 34 Q C 2.084 178.085 176.000 0.001 0.000 1.048 34 Q CA 2.762 58.565 55.803 0.001 0.000 0.889 34 Q CB -1.606 27.133 28.738 0.001 0.000 0.991 34 Q HN 0.870 nan 8.270 nan 0.000 0.416 35 A N 1.433 124.254 122.820 0.001 0.000 2.428 35 A HA -0.296 4.024 4.320 0.000 0.000 0.232 35 A C 2.260 179.844 177.584 0.000 0.000 1.624 35 A CA 3.947 55.984 52.037 0.001 0.000 0.985 35 A CB -1.700 17.300 19.000 0.000 0.000 0.733 35 A HN 0.862 nan 8.150 nan 0.000 0.525 36 A N -1.759 121.062 122.820 0.000 0.000 1.925 36 A HA -0.287 4.033 4.320 0.000 0.000 0.244 36 A C 2.997 180.581 177.584 0.000 0.000 1.963 36 A CA 3.778 55.815 52.037 0.000 0.000 0.753 36 A CB -2.051 16.949 19.000 0.000 0.000 0.842 36 A HN 2.018 nan 8.150 nan 0.000 0.530 37 G N -2.116 106.684 108.800 0.000 0.000 2.679 37 G HA2 0.055 4.015 3.960 0.000 0.000 0.222 37 G HA3 0.055 4.015 3.960 0.000 0.000 0.222 37 G C 1.896 176.797 174.900 0.000 0.000 1.164 37 G CA 2.501 47.602 45.100 0.000 0.000 0.769 37 G HN 2.205 nan 8.290 nan 0.000 0.610 38 G N -1.327 107.473 108.800 0.001 0.000 2.175 38 G HA2 0.078 4.038 3.960 0.000 0.000 0.244 38 G HA3 0.078 4.038 3.960 0.000 0.000 0.244 38 G C 1.084 175.984 174.900 0.001 0.000 0.982 38 G CA 1.404 46.505 45.100 0.001 0.000 0.641 38 G HN 1.452 nan 8.290 nan 0.000 0.527 39 A N 0.925 123.745 122.820 0.001 0.000 1.991 39 A HA 0.654 4.974 4.320 0.000 0.000 0.217 39 A C 0.177 177.762 177.584 0.001 0.000 1.487 39 A CA 1.321 53.359 52.037 0.001 0.000 0.603 39 A CB -1.434 17.566 19.000 0.001 0.000 1.112 39 A HN 0.481 nan 8.150 nan 0.000 0.492 40 P HA 0.057 nan 4.420 nan 0.000 0.276 40 P C 0.357 177.658 177.300 0.001 0.000 1.286 40 P CA 0.316 63.417 63.100 0.001 0.000 0.883 40 P CB 0.285 31.985 31.700 0.001 0.000 1.125 41 E N -1.083 119.118 120.200 0.001 0.000 4.236 41 E HA 0.146 4.496 4.350 0.000 0.000 0.249 41 E C -0.139 176.462 176.600 0.001 0.000 0.928 41 E CA -0.590 55.811 56.400 0.001 0.000 1.368 41 E CB -0.021 29.680 29.700 0.001 0.000 1.964 41 E HN 0.339 nan 8.360 nan 0.000 0.435 42 N N 2.638 121.338 118.700 0.001 0.000 2.414 42 N HA 0.144 4.884 4.740 0.000 0.000 0.256 42 N C -2.390 173.121 175.510 0.002 0.000 1.029 42 N CA -1.225 51.826 53.050 0.001 0.000 0.948 42 N CB 0.775 39.263 38.487 0.001 0.000 1.102 42 N HN 0.093 nan 8.380 nan 0.000 0.496 43 P HA 0.276 nan 4.420 nan 0.000 0.219 43 P C 1.034 178.336 177.300 0.003 0.000 1.847 43 P CA -0.497 62.604 63.100 0.002 0.000 1.110 43 P CB 0.435 32.136 31.700 0.002 0.000 1.839 44 G N 3.532 112.334 108.800 0.003 0.000 2.624 44 G HA2 -0.391 3.569 3.960 0.000 0.000 0.221 44 G HA3 -0.391 3.569 3.960 0.000 0.000 0.221 44 G C 1.593 176.495 174.900 0.004 0.000 1.169 44 G CA 1.276 46.378 45.100 0.003 0.000 0.771 44 G HN 0.453 nan 8.290 nan 0.000 0.598 45 R N 0.272 120.774 120.500 0.004 0.000 2.249 45 R HA -0.239 4.101 4.340 0.000 0.000 0.229 45 R C 2.449 178.751 176.300 0.003 0.000 1.104 45 R CA 2.299 58.402 56.100 0.005 0.000 0.876 45 R CB -0.753 29.550 30.300 0.005 0.000 0.871 45 R HN 0.293 nan 8.270 nan 0.000 0.426 46 I N 0.740 121.311 120.570 0.003 0.000 4.215 46 I HA -0.513 3.657 4.170 0.000 0.000 0.124 46 I C 1.988 178.106 176.117 0.001 0.000 0.707 46 I CA 2.421 63.722 61.300 0.002 0.000 0.818 46 I CB -1.695 36.305 38.000 0.001 0.000 0.653 46 I HN 0.472 nan 8.210 nan 0.000 0.249 47 K N 0.106 120.507 120.400 0.001 0.000 2.512 47 K HA -0.303 4.017 4.320 0.000 0.000 0.227 47 K C 1.488 178.088 176.600 -0.000 0.000 0.699 47 K CA 2.000 58.287 56.287 -0.000 0.000 0.890 47 K CB -0.681 31.819 32.500 -0.000 0.000 0.354 47 K HN 0.404 nan 8.250 nan 0.000 0.998 48 E N 0.207 120.407 120.200 -0.000 0.000 3.145 48 E HA -0.360 3.990 4.350 0.000 0.000 0.365 48 E C 1.667 178.267 176.600 0.000 0.000 1.238 48 E CA 2.160 58.560 56.400 0.000 0.000 1.180 48 E CB -0.472 29.230 29.700 0.004 0.000 1.144 48 E HN 0.340 nan 8.360 nan 0.000 0.435 49 L N -0.454 120.771 121.223 0.003 0.000 2.434 49 L HA -0.484 3.856 4.340 0.000 0.000 0.244 49 L C 2.588 179.458 176.870 0.000 0.000 1.169 49 L CA 2.489 57.331 54.840 0.003 0.000 0.804 49 L CB -1.116 40.945 42.059 0.003 0.000 1.020 49 L HN 0.563 nan 8.230 nan 0.000 0.414 50 R N -0.178 120.321 120.500 -0.001 0.000 2.335 50 R HA -0.312 4.028 4.340 0.000 0.000 0.219 50 R C 2.138 178.435 176.300 -0.004 0.000 1.088 50 R CA 2.872 58.971 56.100 -0.002 0.000 0.828 50 R CB -0.325 29.974 30.300 -0.002 0.000 0.902 50 R HN 0.372 nan 8.270 nan 0.000 0.409 51 K N -0.229 120.167 120.400 -0.006 0.000 1.974 51 K HA -0.301 4.019 4.320 0.000 0.000 0.232 51 K C 2.001 178.594 176.600 -0.012 0.000 1.027 51 K CA 1.623 57.904 56.287 -0.010 0.000 1.049 51 K CB -0.868 31.624 32.500 -0.012 0.000 0.732 51 K HN 0.498 nan 8.250 nan 0.000 0.452 52 A N 1.559 124.371 122.820 -0.013 0.000 2.261 52 A HA -0.367 3.953 4.320 0.000 0.000 0.271 52 A C 2.080 179.657 177.584 -0.011 0.000 2.785 52 A CA 3.081 55.111 52.037 -0.012 0.000 1.014 52 A CB -1.741 17.258 19.000 -0.001 0.000 0.645 52 A HN 0.478 nan 8.150 nan 0.000 0.482 53 I N -0.845 119.723 120.570 -0.005 0.000 2.889 53 I HA -0.407 3.763 4.170 0.000 0.000 0.209 53 I C 2.327 178.440 176.117 -0.008 0.000 0.878 53 I CA 2.156 63.454 61.300 -0.004 0.000 1.175 53 I CB -1.692 36.306 38.000 -0.003 0.000 0.900 53 I HN 0.835 nan 8.210 nan 0.000 0.357 54 A N 0.551 123.366 122.820 -0.009 0.000 3.029 54 A HA -0.349 3.971 4.320 0.000 0.000 0.766 54 A C 1.678 179.253 177.584 -0.015 0.000 0.556 54 A CA 2.581 54.610 52.037 -0.012 0.000 2.662 54 A CB -0.920 18.071 19.000 -0.014 0.000 1.338 54 A HN 0.543 nan 8.150 nan 0.000 0.815 55 R N -1.296 119.191 120.500 -0.022 0.000 2.307 55 R HA -0.361 3.979 4.340 0.000 0.000 0.186 55 R C 1.554 177.843 176.300 -0.019 0.000 1.049 55 R CA 2.767 58.851 56.100 -0.027 0.000 0.295 55 R CB -2.346 27.928 30.300 -0.043 0.000 0.655 55 R HN 0.934 nan 8.270 nan 0.000 0.236 56 I N -0.443 120.116 120.570 -0.018 0.000 4.821 56 I HA -0.582 3.588 4.170 0.000 0.000 0.053 56 I C 2.140 178.252 176.117 -0.007 0.000 0.637 56 I CA 2.539 63.834 61.300 -0.009 0.000 0.403 56 I CB -0.984 37.012 38.000 -0.006 0.000 0.420 56 I HN 0.393 nan 8.210 nan 0.000 0.163 57 K N 0.754 121.150 120.400 -0.006 0.000 2.013 57 K HA -0.233 4.087 4.320 0.000 0.000 0.225 57 K C 1.490 178.086 176.600 -0.007 0.000 1.056 57 K CA 2.776 59.060 56.287 -0.006 0.000 0.971 57 K CB -1.294 31.203 32.500 -0.006 0.000 0.731 57 K HN 0.731 nan 8.250 nan 0.000 0.450 58 T N 2.204 116.752 114.554 -0.010 0.000 5.377 58 T HA -0.348 4.002 4.350 0.000 0.000 0.230 58 T C 1.491 176.185 174.700 -0.009 0.000 1.267 58 T CA 1.379 63.472 62.100 -0.012 0.000 0.804 58 T CB -0.896 67.962 68.868 -0.018 0.000 0.787 58 T HN 0.554 nan 8.240 nan 0.000 0.286 59 I N 0.850 121.413 120.570 -0.011 0.000 4.705 59 I HA -0.527 3.643 4.170 0.000 0.000 0.070 59 I C 2.374 178.488 176.117 -0.005 0.000 0.645 59 I CA 3.214 64.509 61.300 -0.008 0.000 0.527 59 I CB -0.757 37.239 38.000 -0.007 0.000 0.490 59 I HN 0.855 nan 8.210 nan 0.000 0.179 60 Q N 1.132 120.930 119.800 -0.003 0.000 2.078 60 Q HA -0.338 4.002 4.340 0.000 0.000 0.313 60 Q C 1.758 177.757 176.000 -0.002 0.000 1.063 60 Q CA 3.445 59.247 55.803 -0.002 0.000 0.910 60 Q CB -1.793 26.944 28.738 -0.002 0.000 0.975 60 Q HN 0.893 nan 8.270 nan 0.000 0.468 61 G N 1.130 109.929 108.800 -0.003 0.000 2.875 61 G HA2 -0.412 3.548 3.960 0.000 0.000 0.227 61 G HA3 -0.412 3.548 3.960 0.000 0.000 0.227 61 G C 1.172 176.071 174.900 -0.002 0.000 1.259 61 G CA 2.317 47.416 45.100 -0.003 0.000 0.780 61 G HN 0.697 nan 8.290 nan 0.000 0.685 62 E N 0.237 120.435 120.200 -0.003 0.000 2.160 62 E HA -0.286 4.064 4.350 0.000 0.000 0.237 62 E C 2.104 178.703 176.600 -0.002 0.000 1.069 62 E CA 1.374 57.772 56.400 -0.003 0.000 0.950 62 E CB -1.097 28.601 29.700 -0.004 0.000 0.832 62 E HN 0.557 nan 8.360 nan 0.000 0.496 63 E N 0.641 120.840 120.200 -0.001 0.000 2.399 63 E HA -0.290 4.060 4.350 0.000 0.000 0.231 63 E C 0.988 177.588 176.600 -0.000 0.000 1.124 63 E CA 2.185 58.585 56.400 -0.000 0.000 0.941 63 E CB -0.594 29.106 29.700 0.000 0.000 0.790 63 E HN 0.557 nan 8.360 nan 0.000 0.461 64 G N 0.847 109.647 108.800 -0.001 0.000 2.186 64 G HA2 -0.166 3.794 3.960 0.000 0.000 0.130 64 G HA3 -0.166 3.794 3.960 0.000 0.000 0.130 64 G C -0.175 174.725 174.900 -0.000 0.000 1.031 64 G CA 0.602 45.701 45.100 -0.000 0.000 0.697 64 G HN 0.513 nan 8.290 nan 0.000 0.494 65 D N 0.000 120.400 120.400 -0.001 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.000 54.000 -0.001 0.000 0.000 65 D CB 0.000 40.800 40.800 -0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000