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 1trf_1_A DATA FIRST_RESID 12 DATA SEQUENCE AFLSEEMIAE FKAAFDMFDA DGGGDISTKE LGTVMRMLGQ NPTKEELDAI DATA SEQUENCE IEEVDEDGSG TIDFEEFLVM MVRQMK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.000 12 A C 0.000 177.280 177.584 -0.506 0.000 0.000 12 A CA 0.000 51.879 52.037 -0.264 0.000 0.000 12 A CB 0.000 18.944 19.000 -0.093 0.000 0.000 13 F N 1.385 121.338 119.950 0.004 0.000 2.716 13 F HA 0.661 5.147 4.527 -0.068 0.000 0.354 13 F C -0.645 175.158 175.800 0.005 0.000 1.168 13 F CA -0.682 57.321 58.000 0.004 0.000 1.045 13 F CB 2.076 41.078 39.000 0.003 0.000 1.311 13 F HN 0.493 nan 8.300 nan 0.000 0.477 14 L N -0.409 120.889 121.223 0.124 0.000 2.465 14 L HA 0.766 5.066 4.340 -0.066 0.000 0.257 14 L C -0.628 176.283 176.870 0.068 0.000 0.988 14 L CA -0.832 54.058 54.840 0.083 0.000 0.827 14 L CB 2.009 44.098 42.059 0.051 0.000 1.397 14 L HN 0.119 nan 8.230 nan 0.000 0.410 15 S N 0.900 116.637 115.700 0.062 0.000 2.416 15 S HA 0.285 4.715 4.470 -0.066 0.000 0.287 15 S C 0.562 175.191 174.600 0.048 0.000 1.139 15 S CA -0.154 58.078 58.200 0.054 0.000 1.058 15 S CB 1.037 64.272 63.200 0.059 0.000 0.967 15 S HN 0.834 nan 8.310 nan 0.000 0.495 16 E N 3.233 123.453 120.200 0.035 0.000 2.206 16 E HA 0.037 4.348 4.350 -0.066 0.000 0.195 16 E C 1.435 178.045 176.600 0.016 0.000 0.935 16 E CA 0.715 57.133 56.400 0.029 0.000 0.875 16 E CB 0.046 29.758 29.700 0.020 0.000 0.841 16 E HN 0.679 nan 8.360 nan 0.000 0.477 17 E N 0.528 120.728 120.200 -0.001 0.000 2.031 17 E HA -0.201 4.109 4.350 -0.066 0.000 0.193 17 E C 2.206 178.760 176.600 -0.076 0.000 0.994 17 E CA 1.936 58.320 56.400 -0.027 0.000 0.800 17 E CB -0.299 29.386 29.700 -0.026 0.000 0.752 17 E HN 0.456 nan 8.360 nan 0.000 0.447 18 M N -0.154 119.387 119.600 -0.099 0.000 2.200 18 M HA -0.062 4.379 4.480 -0.066 0.000 0.265 18 M C 1.942 178.086 176.300 -0.260 0.000 1.066 18 M CA 1.347 56.485 55.300 -0.271 0.000 1.127 18 M CB -0.376 32.113 32.600 -0.185 0.000 1.379 18 M HN -0.050 nan 8.290 nan 0.000 0.420 19 I N 2.359 122.958 120.570 0.048 0.000 2.179 19 I HA -0.159 3.972 4.170 -0.066 0.000 0.242 19 I C 3.058 179.290 176.117 0.192 0.000 1.088 19 I CA 1.724 63.153 61.300 0.214 0.000 1.357 19 I CB -1.109 36.986 38.000 0.158 0.000 1.051 19 I HN 0.412 nan 8.210 nan 0.000 0.409 20 A N -0.542 122.334 122.820 0.092 0.000 1.940 20 A HA -0.265 4.015 4.320 -0.066 0.000 0.219 20 A C 2.385 180.006 177.584 0.061 0.000 1.176 20 A CA 1.976 54.062 52.037 0.081 0.000 0.631 20 A CB -0.706 18.317 19.000 0.039 0.000 0.814 20 A HN 0.519 nan 8.150 nan 0.000 0.446 21 E N -1.263 118.918 120.200 -0.031 0.000 2.072 21 E HA -0.134 4.176 4.350 -0.066 0.000 0.190 21 E C 1.598 178.219 176.600 0.035 0.000 0.982 21 E CA 0.975 57.337 56.400 -0.062 0.000 0.803 21 E CB -0.171 29.415 29.700 -0.190 0.000 0.755 21 E HN 0.576 nan 8.360 nan 0.000 0.453 22 F N 1.483 121.555 119.950 0.203 0.000 2.095 22 F HA -0.150 4.378 4.527 0.002 0.000 0.298 22 F C 2.415 178.469 175.800 0.424 0.000 1.104 22 F CA 1.376 59.570 58.000 0.324 0.000 1.232 22 F CB -0.698 38.479 39.000 0.295 0.000 0.987 22 F HN -0.021 nan 8.300 nan 0.000 0.475 23 K N 0.405 121.128 120.400 0.538 0.000 2.103 23 K HA -0.157 4.123 4.320 -0.066 0.000 0.207 23 K C 2.228 178.918 176.600 0.151 0.000 1.048 23 K CA 1.204 57.610 56.287 0.199 0.000 0.930 23 K CB -0.292 32.297 32.500 0.147 0.000 0.716 23 K HN 0.192 nan 8.250 nan 0.000 0.444 24 A N 1.031 123.944 122.820 0.156 0.000 1.877 24 A HA -0.103 4.177 4.320 -0.066 0.000 0.216 24 A C 2.347 180.016 177.584 0.141 0.000 1.186 24 A CA 1.890 53.992 52.037 0.108 0.000 0.620 24 A CB -0.882 18.162 19.000 0.074 0.000 0.822 24 A HN 0.481 nan 8.150 nan 0.000 0.443 25 A N -1.534 121.425 122.820 0.231 0.000 1.930 25 A HA 0.003 4.284 4.320 -0.066 0.000 0.217 25 A C 2.037 179.848 177.584 0.378 0.000 1.175 25 A CA 1.492 53.719 52.037 0.316 0.000 0.627 25 A CB -0.672 18.556 19.000 0.380 0.000 0.815 25 A HN 0.580 nan 8.150 nan 0.000 0.443 26 F N 0.801 120.858 119.950 0.178 0.000 2.051 26 F HA -0.200 4.218 4.527 -0.181 0.000 0.296 26 F C 1.960 177.731 175.800 -0.048 0.000 1.122 26 F CA 2.305 60.324 58.000 0.031 0.000 1.201 26 F CB -0.404 38.528 39.000 -0.113 0.000 0.978 26 F HN 0.367 nan 8.300 nan 0.000 0.472 27 D N -0.454 120.013 120.400 0.113 0.000 2.178 27 D HA -0.253 4.348 4.640 -0.066 0.000 0.201 27 D C 2.364 178.618 176.300 -0.078 0.000 0.980 27 D CA 1.340 55.328 54.000 -0.019 0.000 0.842 27 D CB -0.138 40.658 40.800 -0.006 0.000 0.948 27 D HN 0.379 nan 8.370 nan 0.000 0.472 28 M N -0.766 118.785 119.600 -0.081 0.000 2.086 28 M HA -0.091 4.350 4.480 -0.066 0.000 0.261 28 M C 0.089 176.173 176.300 -0.360 0.000 1.067 28 M CA 1.178 56.337 55.300 -0.235 0.000 1.116 28 M CB 0.055 32.488 32.600 -0.279 0.000 1.348 28 M HN -0.081 nan 8.290 nan 0.000 0.407 29 F N 2.380 122.283 119.950 -0.079 0.000 2.660 29 F HA 0.143 4.635 4.527 -0.058 0.000 0.342 29 F C 0.234 175.902 175.800 -0.220 0.000 1.195 29 F CA -1.137 56.794 58.000 -0.114 0.000 1.300 29 F CB -0.654 38.301 39.000 -0.075 0.000 1.616 29 F HN 0.197 nan 8.300 nan 0.000 0.592 30 D N -0.165 120.170 120.400 -0.109 0.000 2.264 30 D HA 0.360 4.960 4.640 -0.066 0.000 0.250 30 D C 0.548 176.771 176.300 -0.128 0.000 1.113 30 D CA -0.182 53.707 54.000 -0.184 0.000 0.871 30 D CB 2.315 43.021 40.800 -0.157 0.000 1.167 30 D HN 0.316 nan 8.370 nan 0.000 0.447 31 A N 3.146 125.870 122.820 -0.159 0.000 1.881 31 A HA -0.063 4.217 4.320 -0.066 0.000 0.210 31 A C 1.700 179.234 177.584 -0.082 0.000 1.239 31 A CA 1.148 53.125 52.037 -0.100 0.000 0.629 31 A CB -0.432 18.509 19.000 -0.100 0.000 0.906 31 A HN 0.687 nan 8.150 nan 0.000 0.460 32 D N -2.633 117.712 120.400 -0.092 0.000 2.154 32 D HA 0.300 4.901 4.640 -0.066 0.000 0.211 32 D C 1.349 177.613 176.300 -0.061 0.000 0.977 32 D CA 2.248 56.212 54.000 -0.059 0.000 0.869 32 D CB 0.189 40.965 40.800 -0.041 0.000 1.022 32 D HN 0.440 nan 8.370 nan 0.000 0.461 33 G N -1.560 107.193 108.800 -0.077 0.000 3.594 33 G HA2 0.188 4.109 3.960 -0.066 0.000 0.107 33 G HA3 0.188 4.109 3.960 -0.066 0.000 0.107 33 G C 0.259 175.119 174.900 -0.067 0.000 1.307 33 G CA 0.006 45.067 45.100 -0.066 0.000 1.089 33 G HN 0.455 nan 8.290 nan 0.000 0.364 34 G N 0.288 109.068 108.800 -0.032 0.000 4.465 34 G HA2 0.633 4.553 3.960 -0.066 0.000 0.330 34 G HA3 0.633 4.553 3.960 -0.066 0.000 0.330 34 G C 0.377 175.297 174.900 0.033 0.000 1.475 34 G CA 0.894 45.988 45.100 -0.010 0.000 0.955 34 G HN 1.662 nan 8.290 nan 0.000 0.516 35 G N 0.771 109.643 108.800 0.120 0.000 4.309 35 G HA2 0.147 4.068 3.960 -0.066 0.000 0.201 35 G HA3 0.147 4.068 3.960 -0.066 0.000 0.201 35 G C -0.788 174.278 174.900 0.277 0.000 1.024 35 G CA -0.242 44.959 45.100 0.168 0.000 1.007 35 G HN 0.401 nan 8.290 nan 0.000 0.348 36 D N 0.654 121.103 120.400 0.081 0.000 2.646 36 D HA 0.634 5.234 4.640 -0.066 0.000 0.245 36 D C -0.014 176.108 176.300 -0.297 0.000 1.099 36 D CA -0.337 53.666 54.000 0.005 0.000 0.849 36 D CB 2.546 43.352 40.800 0.011 0.000 1.448 36 D HN 0.624 nan 8.370 nan 0.000 0.489 37 I N -2.133 118.182 120.570 -0.426 0.000 2.910 37 I HA 0.677 4.808 4.170 -0.066 0.000 0.310 37 I C -0.103 175.912 176.117 -0.169 0.000 1.043 37 I CA -0.778 60.265 61.300 -0.430 0.000 1.053 37 I CB 1.885 39.482 38.000 -0.672 0.000 1.242 37 I HN 0.085 nan 8.210 nan 0.000 0.452 38 S N 1.293 116.924 115.700 -0.114 0.000 2.596 38 S HA 0.085 4.516 4.470 -0.066 0.000 0.260 38 S C 1.464 176.055 174.600 -0.016 0.000 1.336 38 S CA 0.088 58.260 58.200 -0.048 0.000 0.993 38 S CB 1.148 64.325 63.200 -0.037 0.000 0.923 38 S HN 0.885 nan 8.310 nan 0.000 0.567 39 T N 0.583 115.138 114.554 0.003 0.000 2.708 39 T HA -0.116 4.195 4.350 -0.066 0.000 0.266 39 T C 1.397 176.104 174.700 0.012 0.000 1.037 39 T CA 1.044 63.157 62.100 0.020 0.000 1.146 39 T CB -0.337 68.542 68.868 0.017 0.000 0.865 39 T HN 0.508 nan 8.240 nan 0.000 0.435 40 K N 1.139 121.535 120.400 -0.006 0.000 2.097 40 K HA -0.031 4.249 4.320 -0.066 0.000 0.205 40 K C 2.517 179.088 176.600 -0.049 0.000 1.050 40 K CA 1.405 57.679 56.287 -0.022 0.000 0.938 40 K CB -0.144 32.342 32.500 -0.024 0.000 0.718 40 K HN 0.547 nan 8.250 nan 0.000 0.442 41 E N 1.121 121.286 120.200 -0.059 0.000 2.265 41 E HA -0.163 4.148 4.350 -0.066 0.000 0.196 41 E C 1.945 178.517 176.600 -0.046 0.000 0.996 41 E CA 0.385 56.719 56.400 -0.111 0.000 0.832 41 E CB -0.059 29.588 29.700 -0.087 0.000 0.756 41 E HN 0.273 nan 8.360 nan 0.000 0.491 42 L N 0.450 121.703 121.223 0.051 0.000 1.989 42 L HA -0.149 4.152 4.340 -0.066 0.000 0.211 42 L C 2.381 179.309 176.870 0.097 0.000 1.071 42 L CA 1.724 56.672 54.840 0.180 0.000 0.749 42 L CB -0.552 41.621 42.059 0.191 0.000 0.890 42 L HN 0.186 nan 8.230 nan 0.000 0.431 43 G N -1.851 106.963 108.800 0.023 0.000 2.440 43 G HA2 -0.340 3.581 3.960 -0.066 0.000 0.218 43 G HA3 -0.340 3.581 3.960 -0.066 0.000 0.218 43 G C 1.540 176.408 174.900 -0.053 0.000 1.154 43 G CA 1.212 46.306 45.100 -0.010 0.000 0.767 43 G HN 0.422 nan 8.290 nan 0.000 0.552 44 T N 0.766 115.237 114.554 -0.140 0.000 2.652 44 T HA -0.199 4.112 4.350 -0.066 0.000 0.267 44 T C 2.699 177.249 174.700 -0.250 0.000 1.039 44 T CA 3.070 64.993 62.100 -0.294 0.000 1.153 44 T CB -0.536 67.966 68.868 -0.611 0.000 0.863 44 T HN 0.390 nan 8.240 nan 0.000 0.428 45 V N 0.203 120.026 119.914 -0.152 0.000 2.332 45 V HA -0.166 3.915 4.120 -0.066 0.000 0.248 45 V C 2.586 178.776 176.094 0.160 0.000 1.055 45 V CA 2.334 64.696 62.300 0.102 0.000 1.038 45 V CB -1.143 30.873 31.823 0.320 0.000 0.651 45 V HN 0.492 nan 8.190 nan 0.000 0.450 46 M N -0.025 119.647 119.600 0.121 0.000 2.106 46 M HA -0.194 4.247 4.480 -0.066 0.000 0.259 46 M C 2.621 178.963 176.300 0.070 0.000 1.068 46 M CA 2.485 57.840 55.300 0.091 0.000 1.100 46 M CB -0.474 32.150 32.600 0.040 0.000 1.351 46 M HN 0.312 nan 8.290 nan 0.000 0.404 47 R N -0.247 120.274 120.500 0.035 0.000 2.073 47 R HA -0.147 4.154 4.340 -0.066 0.000 0.234 47 R C 2.262 178.595 176.300 0.056 0.000 1.134 47 R CA 1.724 57.841 56.100 0.030 0.000 0.952 47 R CB -0.500 29.801 30.300 0.001 0.000 0.850 47 R HN 0.430 nan 8.270 nan 0.000 0.433 48 M N 0.508 120.153 119.600 0.076 0.000 2.108 48 M HA -0.201 4.240 4.480 -0.066 0.000 0.261 48 M C 1.717 178.085 176.300 0.114 0.000 1.066 48 M CA 1.590 56.960 55.300 0.116 0.000 1.107 48 M CB 0.092 32.804 32.600 0.186 0.000 1.356 48 M HN 0.120 nan 8.290 nan 0.000 0.406 49 L N -0.625 120.680 121.223 0.136 0.000 1.971 49 L HA 0.100 4.401 4.340 -0.066 0.000 0.208 49 L C 1.166 178.088 176.870 0.087 0.000 1.083 49 L CA 1.960 56.874 54.840 0.123 0.000 0.753 49 L CB -1.243 40.949 42.059 0.221 0.000 0.893 49 L HN 0.525 nan 8.230 nan 0.000 0.436 50 G N 0.008 108.865 108.800 0.094 0.000 3.559 50 G HA2 0.306 4.226 3.960 -0.066 0.000 0.239 50 G HA3 0.306 4.226 3.960 -0.066 0.000 0.239 50 G C -0.957 173.979 174.900 0.060 0.000 3.928 50 G CA -0.396 44.743 45.100 0.065 0.000 0.458 50 G HN 0.208 nan 8.290 nan 0.000 0.270 51 Q N 0.551 120.381 119.800 0.050 0.000 2.430 51 Q HA 0.372 4.673 4.340 -0.066 0.000 0.253 51 Q C -0.768 175.245 176.000 0.022 0.000 0.945 51 Q CA -0.693 55.130 55.803 0.032 0.000 0.964 51 Q CB 0.880 29.635 28.738 0.029 0.000 1.460 51 Q HN 0.639 nan 8.270 nan 0.000 0.428 52 N N 3.935 122.643 118.700 0.013 0.000 2.442 52 N HA 0.406 5.107 4.740 -0.066 0.000 0.265 52 N C -2.281 173.230 175.510 0.001 0.000 1.138 52 N CA -1.046 52.008 53.050 0.007 0.000 0.956 52 N CB 0.951 39.441 38.487 0.006 0.000 1.067 52 N HN 0.309 nan 8.380 nan 0.000 0.474 53 P HA 0.076 nan 4.420 nan 0.000 0.256 53 P C -0.397 176.900 177.300 -0.005 0.000 1.689 53 P CA -0.208 62.889 63.100 -0.004 0.000 1.124 53 P CB 0.640 32.337 31.700 -0.005 0.000 1.766 54 T N 1.789 116.339 114.554 -0.005 0.000 2.816 54 T HA 0.121 4.431 4.350 -0.066 0.000 0.282 54 T C 1.719 176.416 174.700 -0.005 0.000 0.993 54 T CA -0.506 61.591 62.100 -0.005 0.000 0.994 54 T CB 0.673 69.538 68.868 -0.005 0.000 1.025 54 T HN 0.353 nan 8.240 nan 0.000 0.529 55 K N 1.472 121.870 120.400 -0.004 0.000 2.063 55 K HA -0.174 4.107 4.320 -0.066 0.000 0.208 55 K C 1.966 178.563 176.600 -0.005 0.000 1.048 55 K CA 1.874 58.159 56.287 -0.004 0.000 0.928 55 K CB -0.265 32.233 32.500 -0.003 0.000 0.713 55 K HN 0.742 nan 8.250 nan 0.000 0.442 56 E N 1.101 121.298 120.200 -0.006 0.000 2.072 56 E HA -0.225 4.086 4.350 -0.066 0.000 0.191 56 E C 2.197 178.791 176.600 -0.010 0.000 0.985 56 E CA 1.136 57.531 56.400 -0.008 0.000 0.801 56 E CB 0.067 29.762 29.700 -0.008 0.000 0.750 56 E HN 0.499 nan 8.360 nan 0.000 0.452 57 E N 0.350 120.542 120.200 -0.012 0.000 2.031 57 E HA -0.212 4.099 4.350 -0.066 0.000 0.193 57 E C 2.313 178.903 176.600 -0.016 0.000 0.994 57 E CA 1.145 57.535 56.400 -0.017 0.000 0.800 57 E CB -0.091 29.598 29.700 -0.018 0.000 0.752 57 E HN 0.273 nan 8.360 nan 0.000 0.447 58 L N 1.178 122.395 121.223 -0.010 0.000 1.989 58 L HA -0.242 4.059 4.340 -0.066 0.000 0.211 58 L C 2.653 179.521 176.870 -0.002 0.000 1.071 58 L CA 1.676 56.514 54.840 -0.004 0.000 0.749 58 L CB -0.622 41.436 42.059 -0.001 0.000 0.890 58 L HN 0.337 nan 8.230 nan 0.000 0.431 59 D N 0.097 120.495 120.400 -0.003 0.000 2.106 59 D HA -0.234 4.366 4.640 -0.066 0.000 0.191 59 D C 2.091 178.388 176.300 -0.004 0.000 0.997 59 D CA 1.724 55.722 54.000 -0.003 0.000 0.834 59 D CB 0.253 41.051 40.800 -0.003 0.000 0.956 59 D HN 0.330 nan 8.370 nan 0.000 0.448 60 A N 0.096 122.911 122.820 -0.009 0.000 1.972 60 A HA -0.156 4.125 4.320 -0.066 0.000 0.219 60 A C 2.165 179.740 177.584 -0.015 0.000 1.169 60 A CA 0.980 53.009 52.037 -0.013 0.000 0.635 60 A CB -0.376 18.614 19.000 -0.016 0.000 0.810 60 A HN 0.259 nan 8.150 nan 0.000 0.446 61 I N 0.237 120.797 120.570 -0.016 0.000 2.296 61 I HA -0.119 4.012 4.170 -0.066 0.000 0.242 61 I C 2.311 178.427 176.117 -0.001 0.000 1.087 61 I CA 0.850 62.139 61.300 -0.019 0.000 1.393 61 I CB -0.362 37.618 38.000 -0.032 0.000 1.093 61 I HN 0.524 nan 8.210 nan 0.000 0.421 62 I N -0.518 120.058 120.570 0.010 0.000 2.439 62 I HA -0.189 3.941 4.170 -0.066 0.000 0.251 62 I C 2.075 178.201 176.117 0.015 0.000 1.139 62 I CA 1.707 63.020 61.300 0.022 0.000 1.438 62 I CB -1.438 36.578 38.000 0.027 0.000 1.085 62 I HN 0.432 nan 8.210 nan 0.000 0.427 63 E N 0.829 121.033 120.200 0.007 0.000 2.047 63 E HA -0.241 4.070 4.350 -0.066 0.000 0.191 63 E C 2.190 178.791 176.600 0.003 0.000 0.987 63 E CA 1.135 57.538 56.400 0.005 0.000 0.799 63 E CB 0.015 29.716 29.700 0.001 0.000 0.752 63 E HN 0.502 nan 8.360 nan 0.000 0.449 64 E N 0.403 120.602 120.200 -0.002 0.000 2.021 64 E HA -0.051 4.259 4.350 -0.066 0.000 0.189 64 E C 0.156 176.754 176.600 -0.002 0.000 0.980 64 E CA 0.586 56.983 56.400 -0.005 0.000 0.803 64 E CB 0.226 29.919 29.700 -0.012 0.000 0.766 64 E HN 0.036 nan 8.360 nan 0.000 0.449 65 V N 4.400 124.313 119.914 -0.002 0.000 2.339 65 V HA 0.019 4.099 4.120 -0.066 0.000 0.261 65 V C -0.151 175.957 176.094 0.024 0.000 1.058 65 V CA -0.260 62.044 62.300 0.006 0.000 0.897 65 V CB 0.153 31.973 31.823 -0.005 0.000 1.052 65 V HN 0.279 nan 8.190 nan 0.000 0.480 66 D N 4.408 124.823 120.400 0.025 0.000 2.364 66 D HA 0.057 4.657 4.640 -0.066 0.000 0.236 66 D C -0.146 176.182 176.300 0.047 0.000 1.221 66 D CA -0.252 53.767 54.000 0.031 0.000 0.891 66 D CB 0.752 41.567 40.800 0.025 0.000 1.190 66 D HN 0.391 nan 8.370 nan 0.000 0.449 67 E N 0.484 120.709 120.200 0.042 0.000 2.134 67 E HA 0.102 4.413 4.350 -0.066 0.000 0.278 67 E C -0.042 176.583 176.600 0.042 0.000 0.959 67 E CA -0.266 56.163 56.400 0.048 0.000 0.783 67 E CB 1.547 31.270 29.700 0.038 0.000 1.095 67 E HN 0.646 nan 8.360 nan 0.000 0.399 68 D N 2.900 123.330 120.400 0.050 0.000 2.126 68 D HA -0.193 4.408 4.640 -0.066 0.000 0.190 68 D C 1.301 177.619 176.300 0.031 0.000 1.001 68 D CA 2.204 56.230 54.000 0.043 0.000 0.841 68 D CB 0.286 41.118 40.800 0.054 0.000 0.949 68 D HN 0.556 nan 8.370 nan 0.000 0.446 69 G N -1.603 107.213 108.800 0.026 0.000 2.992 69 G HA2 0.159 4.079 3.960 -0.066 0.000 0.201 69 G HA3 0.159 4.079 3.960 -0.066 0.000 0.201 69 G C 1.033 175.942 174.900 0.016 0.000 2.057 69 G CA 0.514 45.624 45.100 0.018 0.000 0.800 69 G HN 0.286 nan 8.290 nan 0.000 0.700 70 S N -0.932 114.776 115.700 0.013 0.000 2.432 70 S HA 0.340 4.770 4.470 -0.066 0.000 0.203 70 S C 1.313 175.921 174.600 0.014 0.000 0.987 70 S CA 0.990 59.197 58.200 0.012 0.000 0.908 70 S CB -0.278 62.927 63.200 0.008 0.000 0.883 70 S HN 0.824 nan 8.310 nan 0.000 0.577 71 G N 1.766 110.573 108.800 0.012 0.000 4.160 71 G HA2 0.495 4.416 3.960 -0.066 0.000 0.341 71 G HA3 0.495 4.416 3.960 -0.066 0.000 0.341 71 G C -0.820 174.088 174.900 0.014 0.000 1.510 71 G CA -0.226 44.883 45.100 0.015 0.000 1.011 71 G HN 0.524 nan 8.290 nan 0.000 0.491 72 T N -0.566 114.002 114.554 0.022 0.000 3.313 72 T HA 0.361 4.672 4.350 -0.066 0.000 0.333 72 T C -0.723 174.005 174.700 0.046 0.000 0.904 72 T CA -0.604 61.507 62.100 0.017 0.000 1.079 72 T CB 1.218 70.090 68.868 0.007 0.000 1.017 72 T HN 0.205 nan 8.240 nan 0.000 0.471 73 I N 3.858 124.470 120.570 0.071 0.000 2.474 73 I HA 0.415 4.546 4.170 -0.066 0.000 0.287 73 I C -0.025 176.193 176.117 0.170 0.000 1.048 73 I CA -0.309 61.076 61.300 0.142 0.000 1.383 73 I CB 0.643 38.777 38.000 0.224 0.000 1.412 73 I HN 0.775 nan 8.210 nan 0.000 0.531 74 D N 5.263 125.789 120.400 0.209 0.000 2.269 74 D HA 0.051 4.651 4.640 -0.066 0.000 0.244 74 D C 0.638 177.121 176.300 0.305 0.000 0.992 74 D CA -0.473 53.687 54.000 0.266 0.000 0.894 74 D CB 1.125 42.032 40.800 0.179 0.000 1.248 74 D HN 0.467 nan 8.370 nan 0.000 0.468 75 F N 0.978 120.949 119.950 0.035 0.000 2.250 75 F HA -0.104 4.356 4.527 -0.112 0.000 0.301 75 F C 1.982 177.769 175.800 -0.023 0.000 1.077 75 F CA 1.268 59.122 58.000 -0.243 0.000 1.348 75 F CB 0.009 38.662 39.000 -0.577 0.000 1.040 75 F HN 0.464 nan 8.300 nan 0.000 0.509 76 E N 0.011 120.253 120.200 0.069 0.000 2.001 76 E HA -0.263 4.048 4.350 -0.066 0.000 0.195 76 E C 2.199 178.774 176.600 -0.042 0.000 1.002 76 E CA 1.598 57.989 56.400 -0.015 0.000 0.819 76 E CB -0.466 29.253 29.700 0.032 0.000 0.769 76 E HN 0.621 nan 8.360 nan 0.000 0.454 77 E N 0.774 120.986 120.200 0.020 0.000 2.110 77 E HA -0.234 4.076 4.350 -0.066 0.000 0.193 77 E C 2.087 178.686 176.600 -0.000 0.000 0.988 77 E CA 0.996 57.401 56.400 0.009 0.000 0.804 77 E CB -0.517 29.205 29.700 0.038 0.000 0.745 77 E HN 0.244 nan 8.360 nan 0.000 0.458 78 F N 1.665 121.554 119.950 -0.101 0.000 2.069 78 F HA -0.200 4.381 4.527 0.090 0.000 0.298 78 F C 2.147 177.763 175.800 -0.307 0.000 1.113 78 F CA 1.571 59.492 58.000 -0.131 0.000 1.214 78 F CB -0.309 38.691 39.000 -0.001 0.000 0.978 78 F HN 0.098 nan 8.300 nan 0.000 0.474 79 L N -0.164 120.861 121.223 -0.329 0.000 2.141 79 L HA -0.123 4.178 4.340 -0.066 0.000 0.209 79 L C 2.184 178.814 176.870 -0.400 0.000 1.094 79 L CA 1.305 55.814 54.840 -0.551 0.000 0.763 79 L CB -0.686 40.924 42.059 -0.748 0.000 0.908 79 L HN 0.110 nan 8.230 nan 0.000 0.437 80 V N 0.023 119.776 119.914 -0.268 0.000 2.261 80 V HA -0.340 3.741 4.120 -0.066 0.000 0.246 80 V C 2.574 178.541 176.094 -0.212 0.000 1.047 80 V CA 2.264 64.449 62.300 -0.191 0.000 1.015 80 V CB -0.740 31.009 31.823 -0.122 0.000 0.642 80 V HN 0.702 nan 8.190 nan 0.000 0.446 81 M N -0.606 118.854 119.600 -0.233 0.000 2.175 81 M HA -0.096 4.345 4.480 -0.066 0.000 0.264 81 M C 2.089 178.196 176.300 -0.321 0.000 1.063 81 M CA 2.031 57.192 55.300 -0.231 0.000 1.119 81 M CB -0.895 31.593 32.600 -0.187 0.000 1.377 81 M HN 0.223 nan 8.290 nan 0.000 0.415 82 M N 0.125 119.412 119.600 -0.523 0.000 2.200 82 M HA -0.065 4.375 4.480 -0.066 0.000 0.265 82 M C 1.729 177.681 176.300 -0.581 0.000 1.066 82 M CA 1.188 56.083 55.300 -0.675 0.000 1.127 82 M CB 0.062 31.970 32.600 -1.154 0.000 1.379 82 M HN 0.257 nan 8.290 nan 0.000 0.420 83 V N 0.656 120.280 119.914 -0.483 0.000 2.307 83 V HA -0.248 3.833 4.120 -0.066 0.000 0.245 83 V C 2.502 178.545 176.094 -0.085 0.000 1.045 83 V CA 1.560 63.756 62.300 -0.173 0.000 1.024 83 V CB -0.853 30.916 31.823 -0.089 0.000 0.651 83 V HN 0.440 nan 8.190 nan 0.000 0.449 84 R N -0.170 120.261 120.500 -0.115 0.000 2.066 84 R HA -0.136 4.165 4.340 -0.066 0.000 0.232 84 R C 2.202 178.463 176.300 -0.065 0.000 1.131 84 R CA 1.603 57.658 56.100 -0.074 0.000 0.955 84 R CB -0.729 29.524 30.300 -0.079 0.000 0.851 84 R HN 0.671 nan 8.270 nan 0.000 0.432 85 Q N 0.685 120.428 119.800 -0.094 0.000 1.922 85 Q HA -0.022 4.278 4.340 -0.066 0.000 0.201 85 Q C 0.663 176.639 176.000 -0.040 0.000 0.979 85 Q CA 1.080 56.840 55.803 -0.071 0.000 0.841 85 Q CB 0.072 28.753 28.738 -0.096 0.000 0.903 85 Q HN 0.239 nan 8.270 nan 0.000 0.431 86 M N 1.435 121.010 119.600 -0.041 0.000 2.435 86 M HA 0.390 4.831 4.480 -0.066 0.000 0.344 86 M C -0.732 175.639 176.300 0.119 0.000 1.329 86 M CA -0.210 55.113 55.300 0.038 0.000 1.320 86 M CB 0.984 33.617 32.600 0.055 0.000 1.309 86 M HN -0.089 nan 8.290 nan 0.000 0.451 87 K N 0.000 120.452 120.400 0.087 0.000 2.780 87 K HA 0.000 4.281 4.320 -0.066 0.000 0.191 87 K CA 0.000 56.350 56.287 0.104 0.000 0.838 87 K CB 0.000 32.529 32.500 0.049 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543