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 2dbs_1_B DATA FIRST_RESID 4 DATA SEQUENCE PAERLAELDG VLXQYLLEAD LLRELPPTYR LVLLPLDEPE VAAQALAWAX DATA SEQUENCE EAPNPEGWPS VYALFLQGRP IRLLLLGKEV EV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.331 177.300 0.051 0.000 1.155 4 P CA 0.000 63.121 63.100 0.035 0.000 0.800 4 P CB 0.000 31.721 31.700 0.035 0.000 0.726 5 A N 1.575 124.441 122.820 0.076 0.000 2.540 5 A HA 0.387 4.710 4.320 0.006 0.000 0.264 5 A C 0.837 178.508 177.584 0.144 0.000 1.080 5 A CA 1.549 53.662 52.037 0.128 0.000 0.776 5 A CB -0.594 18.519 19.000 0.188 0.000 1.011 5 A HN 0.779 nan 8.150 nan 0.000 0.514 6 E N 1.250 121.513 120.200 0.106 0.000 1.175 6 E HA -0.101 4.253 4.350 0.006 0.000 0.203 6 E C 1.245 177.867 176.600 0.036 0.000 0.916 6 E CA 0.121 56.554 56.400 0.055 0.000 0.885 6 E CB -0.680 29.036 29.700 0.027 0.000 4.771 6 E HN 0.520 nan 8.360 nan 0.000 0.605 7 R N 2.006 122.528 120.500 0.036 0.000 2.139 7 R HA -0.017 4.327 4.340 0.006 0.000 0.243 7 R C 1.862 178.152 176.300 -0.015 0.000 1.145 7 R CA 1.806 57.911 56.100 0.009 0.000 0.976 7 R CB -0.374 29.929 30.300 0.005 0.000 0.866 7 R HN 0.358 nan 8.270 nan 0.000 0.449 8 L N 0.382 121.602 121.223 -0.005 0.000 2.189 8 L HA -0.206 4.137 4.340 0.006 0.000 0.214 8 L C 2.675 179.522 176.870 -0.038 0.000 1.097 8 L CA 1.220 56.031 54.840 -0.048 0.000 0.764 8 L CB -0.683 41.394 42.059 0.030 0.000 0.900 8 L HN 0.345 nan 8.230 nan 0.000 0.436 9 A N 0.062 122.878 122.820 -0.007 0.000 1.877 9 A HA -0.259 4.065 4.320 0.006 0.000 0.216 9 A C 2.328 179.914 177.584 0.004 0.000 1.186 9 A CA 1.887 53.923 52.037 -0.001 0.000 0.620 9 A CB -0.468 18.531 19.000 -0.001 0.000 0.822 9 A HN 0.496 nan 8.150 nan 0.000 0.443 10 E N -0.093 120.108 120.200 0.001 0.000 2.031 10 E HA -0.161 4.193 4.350 0.006 0.000 0.193 10 E C 1.954 178.567 176.600 0.020 0.000 0.994 10 E CA 1.154 57.563 56.400 0.016 0.000 0.800 10 E CB -0.256 29.454 29.700 0.016 0.000 0.752 10 E HN 0.581 nan 8.360 nan 0.000 0.447 11 L N 1.181 122.378 121.223 -0.042 0.000 2.187 11 L HA -0.189 4.155 4.340 0.006 0.000 0.213 11 L C 2.455 179.306 176.870 -0.032 0.000 1.100 11 L CA 1.100 55.875 54.840 -0.109 0.000 0.765 11 L CB -0.420 41.352 42.059 -0.478 0.000 0.904 11 L HN 0.307 nan 8.230 nan 0.000 0.437 12 D N -0.002 120.386 120.400 -0.021 0.000 2.183 12 D HA -0.111 4.533 4.640 0.006 0.000 0.203 12 D C 1.993 178.364 176.300 0.118 0.000 0.969 12 D CA 1.218 55.254 54.000 0.060 0.000 0.842 12 D CB 0.234 41.059 40.800 0.042 0.000 0.957 12 D HN 0.290 nan 8.370 nan 0.000 0.484 13 G N 0.662 109.520 108.800 0.095 0.000 2.433 13 G HA2 -0.203 3.761 3.960 0.006 0.000 0.216 13 G HA3 -0.203 3.761 3.960 0.006 0.000 0.216 13 G C 1.890 176.881 174.900 0.151 0.000 1.186 13 G CA 1.063 46.225 45.100 0.103 0.000 0.779 13 G HN 0.272 nan 8.290 nan 0.000 0.543 14 V N 0.921 120.952 119.914 0.195 0.000 2.469 14 V HA -0.054 4.070 4.120 0.006 0.000 0.251 14 V C 1.840 178.155 176.094 0.369 0.000 1.064 14 V CA 0.767 63.233 62.300 0.277 0.000 1.066 14 V CB -0.787 31.238 31.823 0.337 0.000 0.667 14 V HN 0.326 nan 8.190 nan 0.000 0.461 18 Y N 1.455 121.769 120.300 0.022 0.000 2.184 18 Y HA -0.057 4.497 4.550 0.006 0.000 0.290 18 Y C 2.230 178.130 175.900 0.001 0.000 1.129 18 Y CA 1.174 59.274 58.100 0.000 0.000 1.144 18 Y CB 0.181 38.628 38.460 -0.022 0.000 0.995 18 Y HN 0.091 nan 8.280 nan 0.000 0.513 19 L N -0.435 120.898 121.223 0.183 0.000 2.079 19 L HA -0.236 4.108 4.340 0.006 0.000 0.210 19 L C 1.950 178.862 176.870 0.070 0.000 1.081 19 L CA 1.776 56.677 54.840 0.102 0.000 0.752 19 L CB -1.156 40.958 42.059 0.091 0.000 0.896 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 L N -0.678 120.583 121.223 0.063 0.000 2.129 20 L HA -0.070 4.273 4.340 0.006 0.000 0.200 20 L C 1.570 178.447 176.870 0.012 0.000 1.159 20 L CA 0.497 55.358 54.840 0.035 0.000 0.795 20 L CB -0.473 41.605 42.059 0.032 0.000 0.951 20 L HN 0.088 nan 8.230 nan 0.000 0.463 21 E N 0.568 120.760 120.200 -0.012 0.000 2.506 21 E HA 0.041 4.395 4.350 0.006 0.000 0.210 21 E C 0.238 176.804 176.600 -0.057 0.000 1.325 21 E CA 0.304 56.680 56.400 -0.041 0.000 1.273 21 E CB 0.007 29.669 29.700 -0.065 0.000 1.276 21 E HN 0.442 nan 8.360 nan 0.000 0.442 22 A N 1.342 124.153 122.820 -0.015 0.000 2.449 22 A HA 0.048 4.371 4.320 0.006 0.000 0.238 22 A C 0.101 177.704 177.584 0.032 0.000 1.009 22 A CA -0.279 51.762 52.037 0.008 0.000 1.136 22 A CB 0.366 19.393 19.000 0.045 0.000 1.152 22 A HN 0.229 nan 8.150 nan 0.000 0.469 23 D N -0.810 119.604 120.400 0.022 0.000 2.802 23 D HA -0.172 4.472 4.640 0.006 0.000 0.229 23 D C 0.229 176.543 176.300 0.023 0.000 1.203 23 D CA 0.899 54.911 54.000 0.020 0.000 0.712 23 D CB -1.102 39.704 40.800 0.011 0.000 0.973 23 D HN 0.325 nan 8.370 nan 0.000 0.407 24 L N 1.296 122.538 121.223 0.031 0.000 2.609 24 L HA 0.266 4.610 4.340 0.006 0.000 0.230 24 L C 2.078 178.950 176.870 0.003 0.000 1.064 24 L CA 0.018 54.870 54.840 0.019 0.000 0.873 24 L CB -0.245 41.835 42.059 0.035 0.000 1.139 24 L HN 0.307 nan 8.230 nan 0.000 0.490 25 L N 0.556 121.790 121.223 0.017 0.000 2.089 25 L HA -0.253 4.091 4.340 0.006 0.000 0.213 25 L C 2.761 179.632 176.870 0.003 0.000 1.079 25 L CA 1.979 56.829 54.840 0.017 0.000 0.758 25 L CB -0.660 41.421 42.059 0.036 0.000 0.891 25 L HN 0.384 nan 8.230 nan 0.000 0.433 26 R N -0.527 119.974 120.500 0.002 0.000 2.119 26 R HA -0.217 4.126 4.340 0.006 0.000 0.246 26 R C 1.706 177.998 176.300 -0.014 0.000 1.146 26 R CA 2.035 58.133 56.100 -0.003 0.000 0.962 26 R CB -0.888 29.411 30.300 -0.002 0.000 0.863 26 R HN 0.430 nan 8.270 nan 0.000 0.442 27 E N 0.532 120.718 120.200 -0.025 0.000 2.489 27 E HA 0.156 4.510 4.350 0.006 0.000 0.193 27 E C 0.127 176.689 176.600 -0.063 0.000 1.057 27 E CA -0.211 56.167 56.400 -0.037 0.000 0.866 27 E CB 0.222 29.900 29.700 -0.036 0.000 0.916 27 E HN 0.293 nan 8.360 nan 0.000 0.500 28 L N 1.824 122.999 121.223 -0.080 0.000 2.399 28 L HA 0.276 4.620 4.340 0.006 0.000 0.266 28 L C -2.119 174.716 176.870 -0.058 0.000 1.114 28 L CA -2.102 52.646 54.840 -0.153 0.000 0.804 28 L CB 0.613 42.532 42.059 -0.234 0.000 1.146 28 L HN -0.171 nan 8.230 nan 0.000 0.451 29 P HA 0.144 nan 4.420 nan 0.000 0.274 29 P C -2.009 175.360 177.300 0.113 0.000 1.237 29 P CA -1.155 61.971 63.100 0.044 0.000 0.793 29 P CB 0.154 31.885 31.700 0.052 0.000 0.977 30 P HA -0.111 nan 4.420 nan 0.000 0.215 30 P C 0.088 177.252 177.300 -0.226 0.000 1.157 30 P CA 1.755 64.812 63.100 -0.072 0.000 0.868 30 P CB -0.174 31.464 31.700 -0.104 0.000 0.788 31 T N -2.074 112.235 114.554 -0.408 0.000 2.807 31 T HA 0.619 4.973 4.350 0.006 0.000 0.279 31 T C -0.641 173.669 174.700 -0.650 0.000 0.993 31 T CA -0.733 60.761 62.100 -1.010 0.000 0.970 31 T CB 1.378 69.263 68.868 -1.638 0.000 0.950 31 T HN 0.331 nan 8.240 nan 0.000 0.441 32 Y N -0.552 119.465 120.300 -0.472 0.000 2.741 32 Y HA 0.684 5.237 4.550 0.006 0.000 0.339 32 Y C -1.449 174.558 175.900 0.179 0.000 1.226 32 Y CA -1.631 56.424 58.100 -0.075 0.000 1.072 32 Y CB 1.287 39.714 38.460 -0.055 0.000 1.331 32 Y HN 0.647 nan 8.280 nan 0.000 0.453 33 R N 2.134 122.864 120.500 0.384 0.000 2.360 33 R HA 0.499 4.843 4.340 0.006 0.000 0.318 33 R C -1.619 174.857 176.300 0.294 0.000 0.950 33 R CA -0.982 55.294 56.100 0.292 0.000 0.837 33 R CB 2.211 32.642 30.300 0.217 0.000 1.165 33 R HN 0.762 nan 8.270 nan 0.000 0.458 34 L N 4.151 125.552 121.223 0.296 0.000 2.313 34 L HA 0.209 4.552 4.340 0.006 0.000 0.282 34 L C -0.730 176.147 176.870 0.012 0.000 1.092 34 L CA -0.161 54.794 54.840 0.190 0.000 0.831 34 L CB 1.223 43.443 42.059 0.268 0.000 1.159 34 L HN 0.307 nan 8.230 nan 0.000 0.442 35 V N 7.031 126.839 119.914 -0.176 0.000 2.313 35 V HA 0.292 4.415 4.120 0.006 0.000 0.278 35 V C 0.187 176.156 176.094 -0.208 0.000 1.017 35 V CA -0.634 61.481 62.300 -0.308 0.000 0.823 35 V CB 1.142 32.468 31.823 -0.830 0.000 1.010 35 V HN 0.558 nan 8.190 nan 0.000 0.443 36 L N 6.469 127.640 121.223 -0.088 0.000 2.283 36 L HA 0.459 4.803 4.340 0.006 0.000 0.287 36 L C -0.492 176.344 176.870 -0.056 0.000 1.073 36 L CA -0.112 54.686 54.840 -0.070 0.000 0.822 36 L CB 1.129 43.058 42.059 -0.218 0.000 1.186 36 L HN 0.538 nan 8.230 nan 0.000 0.436 37 L N 6.784 128.052 121.223 0.076 0.000 2.337 37 L HA 0.343 4.686 4.340 0.006 0.000 0.269 37 L C -2.227 174.713 176.870 0.117 0.000 1.018 37 L CA -1.749 53.142 54.840 0.086 0.000 0.876 37 L CB 1.514 43.673 42.059 0.166 0.000 1.236 37 L HN 0.322 nan 8.230 nan 0.000 0.436 38 P HA 0.102 nan 4.420 nan 0.000 0.271 38 P C 1.064 178.406 177.300 0.071 0.000 1.380 38 P CA -0.032 63.118 63.100 0.083 0.000 0.992 38 P CB 0.496 32.194 31.700 -0.003 0.000 1.230 39 L N 1.923 123.202 121.223 0.093 0.000 2.349 39 L HA -0.177 4.166 4.340 0.006 0.000 0.220 39 L C 1.102 177.994 176.870 0.037 0.000 1.130 39 L CA 1.573 56.446 54.840 0.055 0.000 0.791 39 L CB -0.496 41.593 42.059 0.049 0.000 0.918 39 L HN 0.384 nan 8.230 nan 0.000 0.444 40 D N -1.942 118.484 120.400 0.043 0.000 2.462 40 D HA 0.012 4.656 4.640 0.006 0.000 0.221 40 D C 0.221 176.535 176.300 0.024 0.000 1.173 40 D CA -0.095 53.923 54.000 0.030 0.000 0.831 40 D CB 0.141 40.960 40.800 0.032 0.000 1.001 40 D HN 0.199 nan 8.370 nan 0.000 0.499 41 E N 1.435 121.646 120.200 0.019 0.000 3.108 41 E HA 0.130 4.484 4.350 0.006 0.000 0.228 41 E C -1.968 174.627 176.600 -0.008 0.000 1.176 41 E CA -1.713 54.691 56.400 0.007 0.000 0.881 41 E CB 1.801 31.505 29.700 0.007 0.000 1.354 41 E HN 0.047 nan 8.360 nan 0.000 0.400 42 P HA -0.237 nan 4.420 nan 0.000 0.216 42 P C 0.986 178.265 177.300 -0.036 0.000 1.157 42 P CA 1.368 64.455 63.100 -0.021 0.000 0.880 42 P CB 0.561 32.252 31.700 -0.014 0.000 0.791 43 E N -0.504 119.680 120.200 -0.027 0.000 2.160 43 E HA -0.105 4.248 4.350 0.006 0.000 0.195 43 E C 2.044 178.615 176.600 -0.049 0.000 0.991 43 E CA 0.928 57.310 56.400 -0.031 0.000 0.810 43 E CB -0.926 28.768 29.700 -0.011 0.000 0.742 43 E HN 0.127 nan 8.360 nan 0.000 0.466 44 V N 0.032 119.919 119.914 -0.045 0.000 2.446 44 V HA -0.062 4.062 4.120 0.006 0.000 0.244 44 V C 2.165 178.193 176.094 -0.110 0.000 1.039 44 V CA 1.397 63.662 62.300 -0.058 0.000 1.045 44 V CB -0.738 31.062 31.823 -0.037 0.000 0.681 44 V HN 0.299 nan 8.190 nan 0.000 0.459 45 A N 0.428 123.197 122.820 -0.086 0.000 1.933 45 A HA -0.062 4.261 4.320 0.006 0.000 0.218 45 A C 2.395 179.894 177.584 -0.141 0.000 1.175 45 A CA 2.001 53.986 52.037 -0.087 0.000 0.628 45 A CB -0.720 18.260 19.000 -0.034 0.000 0.814 45 A HN 0.551 nan 8.150 nan 0.000 0.444 46 A N -0.972 121.759 122.820 -0.148 0.000 1.930 46 A HA -0.152 4.171 4.320 0.006 0.000 0.217 46 A C 2.110 179.486 177.584 -0.347 0.000 1.175 46 A CA 1.603 53.531 52.037 -0.182 0.000 0.627 46 A CB -0.401 18.522 19.000 -0.129 0.000 0.815 46 A HN 0.497 nan 8.150 nan 0.000 0.443 47 Q N -0.245 119.277 119.800 -0.463 0.000 2.046 47 Q HA -0.093 4.251 4.340 0.006 0.000 0.200 47 Q C 2.410 177.487 176.000 -1.538 0.000 0.975 47 Q CA 1.660 56.864 55.803 -0.999 0.000 0.836 47 Q CB -0.984 27.270 28.738 -0.808 0.000 0.896 47 Q HN 0.637 nan 8.270 nan 0.000 0.428 48 A N 0.877 123.218 122.820 -0.797 0.000 1.940 48 A HA -0.161 4.162 4.320 0.006 0.000 0.219 48 A C 2.139 179.539 177.584 -0.306 0.000 1.176 48 A CA 1.389 53.176 52.037 -0.417 0.000 0.631 48 A CB -0.599 18.305 19.000 -0.160 0.000 0.814 48 A HN 0.311 nan 8.150 nan 0.000 0.446 49 L N -0.680 120.380 121.223 -0.272 0.000 2.156 49 L HA 0.080 4.424 4.340 0.006 0.000 0.208 49 L C 2.661 179.426 176.870 -0.174 0.000 1.095 49 L CA 1.680 56.444 54.840 -0.128 0.000 0.770 49 L CB -0.643 41.382 42.059 -0.056 0.000 0.914 49 L HN 0.341 nan 8.230 nan 0.000 0.439 50 A N -0.667 121.929 122.820 -0.374 0.000 1.883 50 A HA -0.222 4.101 4.320 0.006 0.000 0.217 50 A C 1.960 179.453 177.584 -0.152 0.000 1.186 50 A CA 1.933 53.777 52.037 -0.322 0.000 0.624 50 A CB -1.159 17.535 19.000 -0.511 0.000 0.822 50 A HN 0.642 nan 8.150 nan 0.000 0.444 51 W N -0.101 121.200 121.300 0.002 0.000 2.465 51 W HA 0.321 4.980 4.660 -0.002 0.000 0.268 51 W C 1.518 178.037 176.519 -0.000 0.000 1.242 51 W CA -0.202 57.140 57.345 -0.005 0.000 1.248 51 W CB -1.392 28.059 29.460 -0.015 0.000 1.118 51 W HN 0.397 nan 8.180 nan 0.000 0.587 55 A N 1.515 124.386 122.820 0.084 0.000 2.001 55 A HA 0.315 4.639 4.320 0.006 0.000 0.259 55 A C -2.644 174.983 177.584 0.072 0.000 1.410 55 A CA -0.607 51.471 52.037 0.068 0.000 1.208 55 A CB 0.541 19.588 19.000 0.079 0.000 1.163 55 A HN 0.101 nan 8.150 nan 0.000 0.651 56 P HA -0.037 nan 4.420 nan 0.000 0.206 56 P C -0.287 177.061 177.300 0.080 0.000 1.212 56 P CA 0.851 63.995 63.100 0.074 0.000 0.919 56 P CB -0.257 31.482 31.700 0.064 0.000 0.755 57 N N -0.177 118.564 118.700 0.070 0.000 2.525 57 N HA -0.078 4.666 4.740 0.006 0.000 0.283 57 N C -1.758 173.828 175.510 0.126 0.000 1.259 57 N CA 0.408 53.508 53.050 0.082 0.000 0.689 57 N CB -1.491 37.032 38.487 0.061 0.000 0.899 57 N HN 0.341 nan 8.380 nan 0.000 0.541 58 P HA -0.084 nan 4.420 nan 0.000 0.196 58 P C 0.399 177.782 177.300 0.138 0.000 1.065 58 P CA 0.738 63.910 63.100 0.119 0.000 0.803 58 P CB 0.586 32.340 31.700 0.090 0.000 0.673 59 E N -1.306 118.966 120.200 0.119 0.000 2.314 59 E HA 0.355 4.709 4.350 0.006 0.000 0.262 59 E C 0.822 177.523 176.600 0.169 0.000 1.093 59 E CA 0.179 56.649 56.400 0.116 0.000 0.908 59 E CB 0.505 30.253 29.700 0.080 0.000 1.091 59 E HN 0.520 nan 8.360 nan 0.000 0.425 60 G N 1.939 110.823 108.800 0.140 0.000 2.527 60 G HA2 -0.256 3.708 3.960 0.006 0.000 0.218 60 G HA3 -0.256 3.708 3.960 0.006 0.000 0.218 60 G C -0.297 174.669 174.900 0.111 0.000 1.177 60 G CA 0.267 45.498 45.100 0.218 0.000 0.695 60 G HN 0.533 nan 8.290 nan 0.000 0.517 61 W N 3.266 124.585 121.300 0.033 0.000 1.590 61 W HA 0.525 5.189 4.660 0.007 0.000 0.299 61 W C -2.190 174.373 176.519 0.075 0.000 0.872 61 W CA -1.876 55.491 57.345 0.037 0.000 1.961 61 W CB 0.742 30.202 29.460 0.001 0.000 2.140 61 W HN 0.157 nan 8.180 nan 0.000 0.433 62 P HA 0.003 nan 4.420 nan 0.000 0.269 62 P C 0.328 177.744 177.300 0.194 0.000 1.211 62 P CA 0.611 63.804 63.100 0.155 0.000 0.781 62 P CB 1.078 32.838 31.700 0.100 0.000 0.877 63 S N 0.081 115.886 115.700 0.175 0.000 2.584 63 S HA 0.337 4.811 4.470 0.006 0.000 0.273 63 S C 0.053 174.741 174.600 0.147 0.000 1.311 63 S CA -0.527 57.775 58.200 0.169 0.000 1.034 63 S CB 0.548 63.872 63.200 0.207 0.000 0.939 63 S HN 0.242 nan 8.310 nan 0.000 0.513 64 V N 3.437 123.394 119.914 0.072 0.000 2.443 64 V HA 0.316 4.440 4.120 0.006 0.000 0.293 64 V C -1.457 174.612 176.094 -0.042 0.000 1.021 64 V CA -0.664 61.640 62.300 0.007 0.000 0.848 64 V CB 0.887 32.595 31.823 -0.192 0.000 0.998 64 V HN 0.817 nan 8.190 nan 0.000 0.424 65 Y N 2.800 123.111 120.300 0.018 0.000 2.326 65 Y HA 0.669 5.222 4.550 0.006 0.000 0.337 65 Y C 0.560 176.486 175.900 0.043 0.000 1.023 65 Y CA -0.425 57.699 58.100 0.041 0.000 1.143 65 Y CB 1.851 40.328 38.460 0.028 0.000 1.183 65 Y HN 0.686 nan 8.280 nan 0.000 0.485 66 A N 6.045 128.971 122.820 0.176 0.000 2.316 66 A HA 0.558 4.881 4.320 0.006 0.000 0.324 66 A C -0.957 176.819 177.584 0.321 0.000 1.375 66 A CA -0.682 51.481 52.037 0.211 0.000 0.882 66 A CB -0.155 19.058 19.000 0.355 0.000 1.152 66 A HN 0.813 nan 8.150 nan 0.000 0.512 67 L N 2.927 124.241 121.223 0.153 0.000 2.315 67 L HA 0.351 4.695 4.340 0.006 0.000 0.283 67 L C -0.807 176.092 176.870 0.047 0.000 1.089 67 L CA -0.010 54.919 54.840 0.149 0.000 0.833 67 L CB 0.162 42.257 42.059 0.059 0.000 1.170 67 L HN 0.578 nan 8.230 nan 0.000 0.442 68 F N 4.014 123.955 119.950 -0.015 0.000 2.458 68 F HA 0.626 5.158 4.527 0.008 0.000 0.330 68 F C 0.086 175.874 175.800 -0.019 0.000 1.082 68 F CA -0.526 57.458 58.000 -0.027 0.000 0.995 68 F CB 1.552 40.543 39.000 -0.014 0.000 1.170 68 F HN 0.227 nan 8.300 nan 0.000 0.478 69 L N 2.596 123.871 121.223 0.088 0.000 2.455 69 L HA 0.276 4.620 4.340 0.006 0.000 0.264 69 L C -0.778 176.133 176.870 0.069 0.000 0.968 69 L CA -0.873 54.003 54.840 0.060 0.000 0.827 69 L CB 1.994 44.054 42.059 0.002 0.000 1.317 69 L HN 0.546 nan 8.230 nan 0.000 0.407 70 Q N 2.428 122.271 119.800 0.072 0.000 2.411 70 Q HA -0.246 4.098 4.340 0.006 0.000 0.305 70 Q C 0.929 176.989 176.000 0.100 0.000 1.273 70 Q CA 1.129 56.973 55.803 0.069 0.000 0.895 70 Q CB -1.666 27.099 28.738 0.046 0.000 1.198 70 Q HN 1.138 nan 8.270 nan 0.000 0.470 71 G N 0.008 108.901 108.800 0.155 0.000 2.143 71 G HA2 -0.348 3.616 3.960 0.006 0.000 0.248 71 G HA3 -0.348 3.616 3.960 0.006 0.000 0.248 71 G C 0.041 175.116 174.900 0.292 0.000 0.991 71 G CA 0.609 45.836 45.100 0.212 0.000 0.689 71 G HN 0.652 nan 8.290 nan 0.000 0.522 72 R N -0.586 120.035 120.500 0.203 0.000 2.740 72 R HA 0.657 5.001 4.340 0.006 0.000 0.273 72 R C -3.372 172.566 176.300 -0.603 0.000 0.998 72 R CA -2.193 53.890 56.100 -0.028 0.000 0.900 72 R CB 1.535 31.845 30.300 0.017 0.000 1.223 72 R HN 0.063 nan 8.270 nan 0.000 0.466 73 P HA 0.179 nan 4.420 nan 0.000 0.276 73 P C 0.201 177.046 177.300 -0.759 0.000 1.230 73 P CA -0.391 61.882 63.100 -1.378 0.000 0.776 73 P CB 0.887 31.846 31.700 -1.234 0.000 0.888 74 I N 1.547 121.812 120.570 -0.508 0.000 4.032 74 I HA 0.260 4.434 4.170 0.006 0.000 0.313 74 I C 1.184 177.170 176.117 -0.218 0.000 1.272 74 I CA 0.605 61.731 61.300 -0.291 0.000 1.307 74 I CB -0.136 37.759 38.000 -0.175 0.000 1.155 74 I HN 0.492 nan 8.210 nan 0.000 0.431 75 R N 0.639 121.015 120.500 -0.206 0.000 2.664 75 R HA 0.538 4.881 4.340 0.006 0.000 0.266 75 R C -2.212 174.032 176.300 -0.092 0.000 1.046 75 R CA -0.522 55.502 56.100 -0.127 0.000 0.885 75 R CB 1.811 32.065 30.300 -0.077 0.000 1.254 75 R HN -0.056 nan 8.270 nan 0.000 0.465 76 L N 4.882 126.065 121.223 -0.066 0.000 2.333 76 L HA 0.517 4.861 4.340 0.006 0.000 0.280 76 L C -0.797 176.071 176.870 -0.003 0.000 1.004 76 L CA -1.010 53.812 54.840 -0.029 0.000 0.820 76 L CB 1.873 43.896 42.059 -0.060 0.000 1.247 76 L HN 0.453 nan 8.230 nan 0.000 0.416 77 L N 4.592 125.845 121.223 0.050 0.000 2.280 77 L HA 0.391 4.734 4.340 0.006 0.000 0.287 77 L C -0.735 176.172 176.870 0.062 0.000 1.023 77 L CA -0.717 54.149 54.840 0.045 0.000 0.819 77 L CB 1.328 43.413 42.059 0.043 0.000 1.212 77 L HN 0.313 nan 8.230 nan 0.000 0.420 78 L N 4.535 125.770 121.223 0.019 0.000 2.283 78 L HA 0.273 4.616 4.340 0.006 0.000 0.287 78 L C 0.094 176.983 176.870 0.033 0.000 1.073 78 L CA -0.377 54.471 54.840 0.014 0.000 0.822 78 L CB 0.802 42.852 42.059 -0.016 0.000 1.186 78 L HN 0.475 nan 8.230 nan 0.000 0.436 79 L N 3.281 124.545 121.223 0.068 0.000 2.615 79 L HA 0.186 4.530 4.340 0.006 0.000 0.284 79 L C 1.111 178.007 176.870 0.044 0.000 1.237 79 L CA 1.013 55.897 54.840 0.074 0.000 0.905 79 L CB 0.713 42.842 42.059 0.117 0.000 1.149 79 L HN 0.737 nan 8.230 nan 0.000 0.499 80 G N 4.419 113.238 108.800 0.031 0.000 2.850 80 G HA2 0.212 4.176 3.960 0.006 0.000 0.207 80 G HA3 0.212 4.176 3.960 0.006 0.000 0.207 80 G C -0.059 174.858 174.900 0.029 0.000 1.174 80 G CA -0.106 45.007 45.100 0.022 0.000 0.844 80 G HN 0.504 nan 8.290 nan 0.000 0.635 81 K N -0.323 120.091 120.400 0.024 0.000 2.536 81 K HA 0.538 4.862 4.320 0.006 0.000 0.269 81 K C -1.785 174.830 176.600 0.026 0.000 0.965 81 K CA -0.598 55.706 56.287 0.029 0.000 0.860 81 K CB 2.999 35.510 32.500 0.019 0.000 1.423 81 K HN 0.117 nan 8.250 nan 0.000 0.438 82 E N 0.564 120.785 120.200 0.036 0.000 2.244 82 E HA 0.553 4.906 4.350 0.006 0.000 0.266 82 E C -1.736 174.877 176.600 0.023 0.000 0.914 82 E CA -0.799 55.621 56.400 0.034 0.000 0.794 82 E CB 2.029 31.772 29.700 0.071 0.000 1.210 82 E HN 0.213 nan 8.360 nan 0.000 0.414 83 V N 2.594 122.515 119.914 0.011 0.000 2.567 83 V HA 0.298 4.421 4.120 0.006 0.000 0.298 83 V C -0.919 175.180 176.094 0.008 0.000 1.047 83 V CA -0.973 61.332 62.300 0.008 0.000 0.880 83 V CB 1.675 33.497 31.823 -0.002 0.000 1.009 83 V HN 0.620 nan 8.190 nan 0.000 0.429 84 E N 2.842 123.051 120.200 0.014 0.000 2.259 84 E HA 0.505 4.859 4.350 0.006 0.000 0.281 84 E C -0.241 176.363 176.600 0.006 0.000 1.037 84 E CA 0.187 56.595 56.400 0.014 0.000 0.854 84 E CB 1.420 31.131 29.700 0.019 0.000 1.051 84 E HN 0.496 nan 8.360 nan 0.000 0.409 85 V N 0.000 119.915 119.914 0.002 0.000 2.409 85 V HA 0.000 4.124 4.120 0.006 0.000 0.244 85 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 85 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 85 V HN 0.000 nan 8.190 nan 0.000 0.556