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 1p6z_1_N DATA FIRST_RESID 8 DATA SEQUENCE SAAMAEQRHQ EWLRFVDLLK NAYQNDLHLP LLNLMLTPDE REALGTRVRI DATA SEQUENCE VEELLRGEMS QRELKNELGA GIATITRGSN SLKAAPVELR QWLEEVLL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.606 174.600 0.009 0.000 1.055 8 S CA 0.000 58.204 58.200 0.007 0.000 1.107 8 S CB 0.000 63.206 63.200 0.010 0.000 0.593 9 A N 4.404 127.230 122.820 0.009 0.000 1.930 9 A HA 0.294 4.618 4.320 0.007 0.000 0.217 9 A C 2.317 179.913 177.584 0.019 0.000 1.175 9 A CA 1.926 53.968 52.037 0.010 0.000 0.627 9 A CB -1.142 17.862 19.000 0.007 0.000 0.815 9 A HN 1.564 nan 8.150 nan 0.000 0.443 10 A N -0.942 121.889 122.820 0.019 0.000 1.883 10 A HA -0.159 4.166 4.320 0.007 0.000 0.217 10 A C 2.175 179.778 177.584 0.032 0.000 1.186 10 A CA 2.285 54.337 52.037 0.025 0.000 0.624 10 A CB -0.496 18.516 19.000 0.020 0.000 0.822 10 A HN 0.493 nan 8.150 nan 0.000 0.444 11 M N -0.049 119.567 119.600 0.027 0.000 2.117 11 M HA -0.024 4.460 4.480 0.007 0.000 0.262 11 M C 2.238 178.563 176.300 0.042 0.000 1.065 11 M CA 1.627 56.945 55.300 0.031 0.000 1.114 11 M CB -0.652 31.961 32.600 0.022 0.000 1.361 11 M HN 0.410 nan 8.290 nan 0.000 0.408 12 A N -0.718 122.123 122.820 0.036 0.000 1.883 12 A HA -0.233 4.091 4.320 0.007 0.000 0.217 12 A C 2.072 179.703 177.584 0.078 0.000 1.186 12 A CA 2.211 54.273 52.037 0.041 0.000 0.624 12 A CB -1.016 17.994 19.000 0.017 0.000 0.822 12 A HN 0.561 nan 8.150 nan 0.000 0.444 13 E N -0.227 120.016 120.200 0.072 0.000 2.204 13 E HA -0.215 4.139 4.350 0.007 0.000 0.195 13 E C 2.089 178.769 176.600 0.133 0.000 0.990 13 E CA 1.648 58.114 56.400 0.110 0.000 0.821 13 E CB -0.309 29.436 29.700 0.075 0.000 0.750 13 E HN 0.737 nan 8.360 nan 0.000 0.477 14 Q N -0.406 119.450 119.800 0.094 0.000 2.049 14 Q HA -0.140 4.204 4.340 0.007 0.000 0.198 14 Q C 1.987 178.050 176.000 0.104 0.000 0.971 14 Q CA 0.950 56.803 55.803 0.083 0.000 0.833 14 Q CB 0.026 28.799 28.738 0.058 0.000 0.896 14 Q HN 0.091 nan 8.270 nan 0.000 0.434 15 R N -0.271 120.295 120.500 0.111 0.000 2.096 15 R HA -0.163 4.181 4.340 0.007 0.000 0.235 15 R C 2.128 178.548 176.300 0.199 0.000 1.127 15 R CA 1.722 57.897 56.100 0.124 0.000 0.968 15 R CB -1.012 29.343 30.300 0.092 0.000 0.861 15 R HN 0.479 nan 8.270 nan 0.000 0.440 16 H N 1.168 120.308 119.070 0.117 0.000 2.321 16 H HA -0.043 4.525 4.556 0.020 0.000 0.300 16 H C 1.913 177.354 175.328 0.188 0.000 1.087 16 H CA 1.643 57.795 56.048 0.174 0.000 1.319 16 H CB 0.164 30.001 29.762 0.125 0.000 1.379 16 H HN 0.025 nan 8.280 nan 0.000 0.501 17 Q N 0.567 120.416 119.800 0.082 0.000 2.170 17 Q HA -0.135 4.209 4.340 0.007 0.000 0.203 17 Q C 2.193 178.200 176.000 0.012 0.000 0.976 17 Q CA 1.429 57.230 55.803 -0.004 0.000 0.858 17 Q CB -0.123 28.639 28.738 0.040 0.000 0.907 17 Q HN 0.705 nan 8.270 nan 0.000 0.433 18 E N -0.264 119.985 120.200 0.080 0.000 2.077 18 E HA -0.164 4.191 4.350 0.007 0.000 0.193 18 E C 1.704 178.406 176.600 0.170 0.000 0.989 18 E CA 0.632 57.096 56.400 0.106 0.000 0.800 18 E CB -0.246 29.523 29.700 0.115 0.000 0.746 18 E HN 0.504 nan 8.360 nan 0.000 0.452 19 W N 1.565 122.860 121.300 -0.008 0.000 2.379 19 W HA -0.157 4.512 4.660 0.014 0.000 0.307 19 W C 1.565 178.101 176.519 0.028 0.000 1.200 19 W CA 0.839 58.197 57.345 0.021 0.000 1.297 19 W CB -0.111 29.351 29.460 0.002 0.000 1.140 19 W HN 0.032 nan 8.180 nan 0.000 0.507 20 L N 0.689 121.739 121.223 -0.288 0.000 2.131 20 L HA -0.207 4.137 4.340 0.007 0.000 0.210 20 L C 2.839 179.537 176.870 -0.287 0.000 1.092 20 L CA 1.369 55.953 54.840 -0.426 0.000 0.759 20 L CB -0.926 40.929 42.059 -0.340 0.000 0.903 20 L HN 0.020 nan 8.230 nan 0.000 0.435 21 R N 0.062 120.476 120.500 -0.144 0.000 2.096 21 R HA -0.218 4.126 4.340 0.007 0.000 0.235 21 R C 2.390 178.631 176.300 -0.097 0.000 1.127 21 R CA 1.608 57.656 56.100 -0.088 0.000 0.968 21 R CB -0.284 30.008 30.300 -0.014 0.000 0.861 21 R HN 0.276 nan 8.270 nan 0.000 0.440 22 F N 0.644 120.465 119.950 -0.214 0.000 2.113 22 F HA -0.171 4.346 4.527 -0.016 0.000 0.297 22 F C 1.879 177.493 175.800 -0.310 0.000 1.103 22 F CA 1.358 59.234 58.000 -0.207 0.000 1.248 22 F CB -0.312 38.599 39.000 -0.149 0.000 0.999 22 F HN -0.216 nan 8.300 nan 0.000 0.475 23 V N 1.006 120.555 119.914 -0.608 0.000 2.282 23 V HA -0.343 3.781 4.120 0.007 0.000 0.249 23 V C 2.093 177.920 176.094 -0.445 0.000 1.057 23 V CA 2.320 64.234 62.300 -0.642 0.000 1.032 23 V CB -0.785 30.656 31.823 -0.637 0.000 0.645 23 V HN 0.367 nan 8.190 nan 0.000 0.447 24 D N -0.326 119.873 120.400 -0.335 0.000 2.117 24 D HA -0.139 4.505 4.640 0.007 0.000 0.197 24 D C 2.005 178.176 176.300 -0.215 0.000 0.987 24 D CA 1.137 55.003 54.000 -0.224 0.000 0.829 24 D CB -0.243 40.459 40.800 -0.164 0.000 0.961 24 D HN 0.358 nan 8.370 nan 0.000 0.460 25 L N 0.689 121.757 121.223 -0.259 0.000 2.017 25 L HA -0.134 4.210 4.340 0.007 0.000 0.208 25 L C 2.143 178.856 176.870 -0.260 0.000 1.073 25 L CA 1.259 55.965 54.840 -0.223 0.000 0.745 25 L CB -0.595 41.343 42.059 -0.201 0.000 0.894 25 L HN -0.005 nan 8.230 nan 0.000 0.432 26 L N -0.214 120.746 121.223 -0.439 0.000 2.083 26 L HA -0.206 4.139 4.340 0.007 0.000 0.209 26 L C 2.517 179.339 176.870 -0.081 0.000 1.083 26 L CA 1.907 56.539 54.840 -0.347 0.000 0.752 26 L CB -0.916 40.815 42.059 -0.545 0.000 0.899 26 L HN 0.395 nan 8.230 nan 0.000 0.433 27 K N -0.426 119.913 120.400 -0.101 0.000 2.057 27 K HA -0.200 4.124 4.320 0.007 0.000 0.207 27 K C 1.829 178.436 176.600 0.011 0.000 1.049 27 K CA 2.037 58.316 56.287 -0.013 0.000 0.931 27 K CB -0.218 32.225 32.500 -0.095 0.000 0.714 27 K HN 0.567 nan 8.250 nan 0.000 0.440 28 N N 0.071 118.743 118.700 -0.046 0.000 2.188 28 N HA -0.125 4.619 4.740 0.007 0.000 0.184 28 N C 1.834 177.337 175.510 -0.011 0.000 1.018 28 N CA 0.724 53.756 53.050 -0.031 0.000 0.858 28 N CB -0.114 38.341 38.487 -0.053 0.000 0.989 28 N HN 0.242 nan 8.380 nan 0.000 0.426 29 A N 0.764 123.560 122.820 -0.040 0.000 1.902 29 A HA -0.179 4.145 4.320 0.007 0.000 0.217 29 A C 1.714 179.307 177.584 0.014 0.000 1.181 29 A CA 1.216 53.224 52.037 -0.048 0.000 0.623 29 A CB -0.882 18.045 19.000 -0.122 0.000 0.818 29 A HN 0.306 nan 8.150 nan 0.000 0.443 30 Y N 0.281 120.573 120.300 -0.013 0.000 2.181 30 Y HA -0.228 4.324 4.550 0.004 0.000 0.288 30 Y C 2.735 178.608 175.900 -0.044 0.000 1.146 30 Y CA 2.001 60.040 58.100 -0.101 0.000 1.164 30 Y CB -0.400 37.922 38.460 -0.229 0.000 0.982 30 Y HN 0.444 nan 8.280 nan 0.000 0.515 31 Q N -0.573 119.296 119.800 0.116 0.000 2.291 31 Q HA -0.131 4.214 4.340 0.007 0.000 0.205 31 Q C 0.882 176.914 176.000 0.052 0.000 0.970 31 Q CA 1.035 56.873 55.803 0.058 0.000 0.876 31 Q CB -0.064 28.686 28.738 0.021 0.000 0.935 31 Q HN 0.488 nan 8.270 nan 0.000 0.455 32 N N 0.589 119.323 118.700 0.057 0.000 2.204 32 N HA -0.014 4.730 4.740 0.007 0.000 0.219 32 N C -0.675 174.870 175.510 0.057 0.000 1.151 32 N CA 0.220 53.294 53.050 0.040 0.000 0.867 32 N CB 0.788 39.283 38.487 0.013 0.000 1.043 32 N HN 0.104 nan 8.380 nan 0.000 0.516 33 D N 0.490 120.967 120.400 0.129 0.000 2.772 33 D HA -0.181 4.463 4.640 0.007 0.000 0.233 33 D C 0.045 176.352 176.300 0.011 0.000 1.143 33 D CA 0.530 54.630 54.000 0.166 0.000 0.700 33 D CB -1.176 39.682 40.800 0.096 0.000 1.076 33 D HN 0.325 nan 8.370 nan 0.000 0.430 34 L N 0.097 121.324 121.223 0.007 0.000 2.959 34 L HA 0.157 4.501 4.340 0.007 0.000 0.259 34 L C 2.134 178.898 176.870 -0.176 0.000 1.185 34 L CA -0.285 54.494 54.840 -0.102 0.000 0.998 34 L CB -0.050 41.974 42.059 -0.059 0.000 1.337 34 L HN 0.341 nan 8.230 nan 0.000 0.555 35 H N -0.236 118.668 119.070 -0.276 0.000 2.353 35 H HA -0.128 4.430 4.556 0.004 0.000 0.300 35 H C 1.968 177.131 175.328 -0.276 0.000 1.090 35 H CA 1.077 56.854 56.048 -0.452 0.000 1.327 35 H CB -0.460 28.656 29.762 -1.076 0.000 1.383 35 H HN 0.324 nan 8.280 nan 0.000 0.508 36 L N 1.451 122.311 121.223 -0.604 0.000 1.994 36 L HA -0.096 4.248 4.340 0.007 0.000 0.208 36 L C -0.004 176.766 176.870 -0.168 0.000 1.071 36 L CA 1.673 56.325 54.840 -0.313 0.000 0.745 36 L CB -1.573 40.291 42.059 -0.325 0.000 0.892 36 L HN 0.323 nan 8.230 nan 0.000 0.431 37 P HA -0.194 nan 4.420 nan 0.000 0.217 37 P C 1.837 179.100 177.300 -0.061 0.000 1.150 37 P CA 1.237 64.282 63.100 -0.092 0.000 0.832 37 P CB 0.023 31.671 31.700 -0.087 0.000 0.787 38 L N -0.201 120.976 121.223 -0.075 0.000 2.046 38 L HA -0.099 4.245 4.340 0.007 0.000 0.208 38 L C 2.526 179.403 176.870 0.012 0.000 1.077 38 L CA 1.658 56.477 54.840 -0.034 0.000 0.747 38 L CB -1.500 40.522 42.059 -0.062 0.000 0.896 38 L HN -0.189 nan 8.230 nan 0.000 0.432 39 L N -0.343 120.880 121.223 -0.000 0.000 2.201 39 L HA -0.167 4.177 4.340 0.007 0.000 0.212 39 L C 2.137 179.036 176.870 0.049 0.000 1.105 39 L CA 0.731 55.606 54.840 0.058 0.000 0.775 39 L CB -0.718 41.374 42.059 0.055 0.000 0.913 39 L HN 0.378 nan 8.230 nan 0.000 0.440 40 N N 0.010 118.719 118.700 0.014 0.000 2.270 40 N HA -0.139 4.605 4.740 0.007 0.000 0.181 40 N C 1.760 177.282 175.510 0.021 0.000 1.016 40 N CA 0.947 54.005 53.050 0.013 0.000 0.870 40 N CB -0.122 38.362 38.487 -0.006 0.000 0.979 40 N HN 0.203 nan 8.380 nan 0.000 0.431 41 L N 0.320 121.557 121.223 0.024 0.000 2.131 41 L HA 0.100 4.444 4.340 0.007 0.000 0.206 41 L C 1.800 178.699 176.870 0.047 0.000 1.087 41 L CA 1.327 56.184 54.840 0.029 0.000 0.767 41 L CB -0.217 41.857 42.059 0.025 0.000 0.917 41 L HN -0.010 nan 8.230 nan 0.000 0.441 42 M N -0.860 118.786 119.600 0.078 0.000 2.447 42 M HA 0.196 4.680 4.480 0.007 0.000 0.264 42 M C 0.332 176.667 176.300 0.058 0.000 1.095 42 M CA 0.660 56.018 55.300 0.097 0.000 1.125 42 M CB -0.546 32.185 32.600 0.218 0.000 1.389 42 M HN 0.063 nan 8.290 nan 0.000 0.459 43 L N 0.267 121.526 121.223 0.059 0.000 2.362 43 L HA 0.376 4.720 4.340 0.007 0.000 0.271 43 L C 0.530 177.418 176.870 0.030 0.000 1.002 43 L CA -0.790 54.075 54.840 0.042 0.000 0.818 43 L CB 2.065 44.161 42.059 0.063 0.000 1.298 43 L HN 0.106 nan 8.230 nan 0.000 0.420 44 T N -1.584 112.982 114.554 0.020 0.000 2.868 44 T HA 0.260 4.614 4.350 0.007 0.000 0.292 44 T C -2.005 172.705 174.700 0.018 0.000 1.028 44 T CA -1.549 60.560 62.100 0.015 0.000 1.059 44 T CB 1.280 70.153 68.868 0.009 0.000 0.991 44 T HN 0.315 nan 8.240 nan 0.000 0.531 45 P HA -0.099 nan 4.420 nan 0.000 0.216 45 P C 1.062 178.372 177.300 0.016 0.000 1.153 45 P CA 1.090 64.199 63.100 0.015 0.000 0.858 45 P CB -0.002 31.704 31.700 0.011 0.000 0.789 46 D N -0.800 119.607 120.400 0.013 0.000 2.178 46 D HA -0.132 4.512 4.640 0.007 0.000 0.202 46 D C 1.815 178.124 176.300 0.015 0.000 0.974 46 D CA 0.997 55.005 54.000 0.012 0.000 0.841 46 D CB -0.398 40.407 40.800 0.008 0.000 0.953 46 D HN 0.369 nan 8.370 nan 0.000 0.478 47 E N 0.335 120.545 120.200 0.017 0.000 2.107 47 E HA -0.037 4.317 4.350 0.007 0.000 0.191 47 E C 2.162 178.782 176.600 0.034 0.000 0.982 47 E CA 0.400 56.813 56.400 0.021 0.000 0.809 47 E CB 0.121 29.832 29.700 0.018 0.000 0.756 47 E HN 0.225 nan 8.360 nan 0.000 0.459 48 R N 0.872 121.394 120.500 0.037 0.000 2.092 48 R HA -0.114 4.230 4.340 0.007 0.000 0.231 48 R C 2.317 178.641 176.300 0.041 0.000 1.119 48 R CA 1.070 57.197 56.100 0.047 0.000 0.970 48 R CB -0.168 30.159 30.300 0.044 0.000 0.864 48 R HN 0.222 nan 8.270 nan 0.000 0.440 49 E N 0.970 121.188 120.200 0.030 0.000 2.072 49 E HA -0.170 4.184 4.350 0.007 0.000 0.191 49 E C 1.968 178.584 176.600 0.026 0.000 0.985 49 E CA 1.079 57.494 56.400 0.026 0.000 0.801 49 E CB -0.009 29.702 29.700 0.019 0.000 0.750 49 E HN 0.328 nan 8.360 nan 0.000 0.452 50 A N 1.067 123.902 122.820 0.025 0.000 1.908 50 A HA -0.174 4.150 4.320 0.007 0.000 0.218 50 A C 2.194 179.797 177.584 0.032 0.000 1.181 50 A CA 1.208 53.259 52.037 0.023 0.000 0.627 50 A CB -0.651 18.360 19.000 0.019 0.000 0.818 50 A HN 0.308 nan 8.150 nan 0.000 0.445 51 L N -0.880 120.368 121.223 0.043 0.000 2.056 51 L HA -0.099 4.246 4.340 0.007 0.000 0.207 51 L C 2.844 179.745 176.870 0.052 0.000 1.078 51 L CA 1.052 55.926 54.840 0.056 0.000 0.749 51 L CB -0.746 41.359 42.059 0.077 0.000 0.901 51 L HN 0.487 nan 8.230 nan 0.000 0.433 52 G N -1.069 107.759 108.800 0.047 0.000 2.422 52 G HA2 -0.227 3.737 3.960 0.007 0.000 0.218 52 G HA3 -0.227 3.737 3.960 0.007 0.000 0.218 52 G C 1.580 176.498 174.900 0.031 0.000 1.146 52 G CA 1.300 46.425 45.100 0.041 0.000 0.769 52 G HN 0.279 nan 8.290 nan 0.000 0.547 53 T N 0.286 114.856 114.554 0.026 0.000 2.904 53 T HA -0.002 4.353 4.350 0.007 0.000 0.267 53 T C 2.480 177.191 174.700 0.020 0.000 1.059 53 T CA 0.659 62.770 62.100 0.020 0.000 1.137 53 T CB -0.061 68.817 68.868 0.016 0.000 0.879 53 T HN 0.255 nan 8.240 nan 0.000 0.467 54 R N 0.477 120.992 120.500 0.026 0.000 2.115 54 R HA -0.007 4.337 4.340 0.007 0.000 0.230 54 R C 2.405 178.721 176.300 0.027 0.000 1.111 54 R CA 0.765 56.881 56.100 0.027 0.000 0.976 54 R CB -0.559 29.761 30.300 0.034 0.000 0.870 54 R HN 0.237 nan 8.270 nan 0.000 0.445 55 V N 1.063 120.994 119.914 0.030 0.000 2.343 55 V HA -0.258 3.866 4.120 0.007 0.000 0.247 55 V C 2.271 178.370 176.094 0.008 0.000 1.051 55 V CA 1.759 64.072 62.300 0.022 0.000 1.036 55 V CB -0.453 31.384 31.823 0.025 0.000 0.654 55 V HN 0.309 nan 8.190 nan 0.000 0.451 56 R N -0.397 120.107 120.500 0.008 0.000 2.096 56 R HA -0.063 4.282 4.340 0.007 0.000 0.235 56 R C 2.254 178.554 176.300 0.001 0.000 1.127 56 R CA 1.516 57.617 56.100 0.001 0.000 0.968 56 R CB -0.413 29.889 30.300 0.003 0.000 0.861 56 R HN 0.447 nan 8.270 nan 0.000 0.440 57 I N 0.266 120.840 120.570 0.006 0.000 2.179 57 I HA -0.267 3.908 4.170 0.007 0.000 0.242 57 I C 2.280 178.400 176.117 0.004 0.000 1.088 57 I CA 1.207 62.510 61.300 0.006 0.000 1.357 57 I CB -0.292 37.713 38.000 0.009 0.000 1.051 57 I HN -0.029 nan 8.210 nan 0.000 0.409 58 V N 0.794 120.712 119.914 0.007 0.000 2.343 58 V HA -0.303 3.822 4.120 0.007 0.000 0.247 58 V C 2.518 178.609 176.094 -0.006 0.000 1.051 58 V CA 2.120 64.424 62.300 0.006 0.000 1.036 58 V CB -0.674 31.158 31.823 0.015 0.000 0.654 58 V HN 0.511 nan 8.190 nan 0.000 0.451 59 E N 0.044 120.236 120.200 -0.013 0.000 2.038 59 E HA -0.262 4.092 4.350 0.007 0.000 0.195 59 E C 2.171 178.760 176.600 -0.018 0.000 1.000 59 E CA 1.556 57.942 56.400 -0.024 0.000 0.803 59 E CB -0.043 29.640 29.700 -0.027 0.000 0.750 59 E HN 0.576 nan 8.360 nan 0.000 0.448 60 E N 0.526 120.720 120.200 -0.011 0.000 2.150 60 E HA -0.125 4.230 4.350 0.007 0.000 0.193 60 E C 2.330 178.926 176.600 -0.006 0.000 0.985 60 E CA 0.460 56.855 56.400 -0.009 0.000 0.814 60 E CB -0.160 29.537 29.700 -0.005 0.000 0.752 60 E HN 0.406 nan 8.360 nan 0.000 0.466 61 L N 0.269 121.490 121.223 -0.004 0.000 2.027 61 L HA -0.146 4.198 4.340 0.007 0.000 0.206 61 L C 2.549 179.417 176.870 -0.002 0.000 1.074 61 L CA 0.820 55.660 54.840 -0.001 0.000 0.745 61 L CB -0.380 41.681 42.059 0.003 0.000 0.898 61 L HN 0.111 nan 8.230 nan 0.000 0.433 62 L N -0.565 120.655 121.223 -0.005 0.000 2.093 62 L HA -0.211 4.133 4.340 0.007 0.000 0.208 62 L C 2.790 179.653 176.870 -0.010 0.000 1.085 62 L CA 1.128 55.964 54.840 -0.007 0.000 0.755 62 L CB -0.466 41.585 42.059 -0.015 0.000 0.904 62 L HN 0.253 nan 8.230 nan 0.000 0.435 63 R N 0.581 121.074 120.500 -0.013 0.000 2.120 63 R HA -0.120 4.224 4.340 0.007 0.000 0.234 63 R C 1.435 177.730 176.300 -0.008 0.000 1.123 63 R CA 1.096 57.188 56.100 -0.013 0.000 0.975 63 R CB -0.252 30.039 30.300 -0.015 0.000 0.866 63 R HN 0.402 nan 8.270 nan 0.000 0.446 64 G N 0.160 108.956 108.800 -0.006 0.000 2.179 64 G HA2 -0.322 3.643 3.960 0.007 0.000 0.257 64 G HA3 -0.322 3.643 3.960 0.007 0.000 0.257 64 G C 0.385 175.282 174.900 -0.004 0.000 1.010 64 G CA 0.874 45.972 45.100 -0.004 0.000 0.736 64 G HN 0.565 nan 8.290 nan 0.000 0.513 65 E N -0.980 119.217 120.200 -0.005 0.000 2.127 65 E HA 0.246 4.600 4.350 0.007 0.000 0.191 65 E C 1.520 178.118 176.600 -0.003 0.000 0.964 65 E CA 0.076 56.474 56.400 -0.004 0.000 0.832 65 E CB 0.102 29.799 29.700 -0.006 0.000 0.790 65 E HN 0.619 nan 8.360 nan 0.000 0.465 66 M N 1.774 121.372 119.600 -0.003 0.000 2.217 66 M HA 0.070 4.554 4.480 0.007 0.000 0.354 66 M C 0.383 176.682 176.300 -0.002 0.000 1.225 66 M CA -0.331 54.968 55.300 -0.003 0.000 1.137 66 M CB 1.223 33.821 32.600 -0.003 0.000 1.576 66 M HN -0.025 nan 8.290 nan 0.000 0.461 67 S N 1.635 117.334 115.700 -0.001 0.000 2.655 67 S HA 0.091 4.565 4.470 0.007 0.000 0.265 67 S C 0.813 175.413 174.600 -0.000 0.000 1.240 67 S CA -0.653 57.546 58.200 -0.001 0.000 0.986 67 S CB 1.123 64.323 63.200 -0.001 0.000 0.985 67 S HN 0.869 nan 8.310 nan 0.000 0.562 68 Q N 0.649 120.449 119.800 -0.000 0.000 2.096 68 Q HA -0.227 4.117 4.340 0.007 0.000 0.204 68 Q C 2.307 178.307 176.000 -0.000 0.000 0.982 68 Q CA 1.517 57.320 55.803 0.000 0.000 0.850 68 Q CB -0.224 28.514 28.738 0.000 0.000 0.901 68 Q HN 0.821 nan 8.270 nan 0.000 0.422 69 R N 0.191 120.691 120.500 -0.000 0.000 2.073 69 R HA -0.179 4.166 4.340 0.007 0.000 0.234 69 R C 1.942 178.242 176.300 -0.000 0.000 1.134 69 R CA 1.956 58.056 56.100 -0.000 0.000 0.952 69 R CB -0.101 30.199 30.300 -0.000 0.000 0.850 69 R HN 0.416 nan 8.270 nan 0.000 0.433 70 E N 0.466 120.666 120.200 -0.000 0.000 2.077 70 E HA -0.200 4.154 4.350 0.007 0.000 0.193 70 E C 2.136 178.736 176.600 -0.000 0.000 0.989 70 E CA 1.432 57.832 56.400 -0.001 0.000 0.800 70 E CB -0.138 29.561 29.700 -0.001 0.000 0.746 70 E HN 0.346 nan 8.360 nan 0.000 0.452 71 L N 0.907 122.130 121.223 -0.000 0.000 2.079 71 L HA -0.225 4.119 4.340 0.007 0.000 0.210 71 L C 2.512 179.383 176.870 0.001 0.000 1.081 71 L CA 1.159 55.999 54.840 0.000 0.000 0.752 71 L CB -0.327 41.733 42.059 0.001 0.000 0.896 71 L HN 0.049 nan 8.230 nan 0.000 0.433 72 K N 0.692 121.093 120.400 0.001 0.000 2.026 72 K HA -0.157 4.167 4.320 0.007 0.000 0.208 72 K C 1.628 178.228 176.600 0.001 0.000 1.048 72 K CA 1.834 58.121 56.287 0.001 0.000 0.929 72 K CB -0.248 32.252 32.500 0.001 0.000 0.713 72 K HN 0.328 nan 8.250 nan 0.000 0.439 73 N N -0.332 118.368 118.700 0.001 0.000 2.058 73 N HA -0.177 4.567 4.740 0.007 0.000 0.191 73 N C 1.730 177.240 175.510 0.001 0.000 1.037 73 N CA 1.346 54.396 53.050 0.001 0.000 0.848 73 N CB -0.168 38.319 38.487 0.000 0.000 1.021 73 N HN 0.283 nan 8.380 nan 0.000 0.422 74 E N 1.147 121.348 120.200 0.001 0.000 2.072 74 E HA -0.010 4.344 4.350 0.007 0.000 0.190 74 E C 1.445 178.046 176.600 0.002 0.000 0.982 74 E CA 1.009 57.410 56.400 0.001 0.000 0.803 74 E CB 0.032 29.733 29.700 0.000 0.000 0.755 74 E HN 0.305 nan 8.360 nan 0.000 0.453 75 L N -1.279 119.945 121.223 0.002 0.000 2.693 75 L HA 0.387 4.731 4.340 0.007 0.000 0.235 75 L C 1.279 178.151 176.870 0.004 0.000 1.127 75 L CA 0.194 55.036 54.840 0.003 0.000 0.914 75 L CB 0.322 42.383 42.059 0.004 0.000 1.193 75 L HN 0.393 nan 8.230 nan 0.000 0.502 76 G N 1.149 109.951 108.800 0.003 0.000 2.179 76 G HA2 -0.301 3.664 3.960 0.007 0.000 0.257 76 G HA3 -0.301 3.664 3.960 0.007 0.000 0.257 76 G C 0.351 175.253 174.900 0.003 0.000 1.010 76 G CA 0.244 45.346 45.100 0.003 0.000 0.736 76 G HN 0.488 nan 8.290 nan 0.000 0.513 77 A N 0.353 123.175 122.820 0.003 0.000 2.310 77 A HA 0.750 5.075 4.320 0.007 0.000 0.300 77 A C 1.154 178.739 177.584 0.002 0.000 1.269 77 A CA 0.787 52.826 52.037 0.003 0.000 0.909 77 A CB 0.402 19.404 19.000 0.003 0.000 1.144 77 A HN 1.602 nan 8.150 nan 0.000 0.540 78 G N 1.073 109.874 108.800 0.001 0.000 2.621 78 G HA2 0.379 4.343 3.960 0.007 0.000 0.271 78 G HA3 0.379 4.343 3.960 0.007 0.000 0.271 78 G C 0.990 175.890 174.900 0.000 0.000 1.236 78 G CA -0.539 44.561 45.100 0.000 0.000 0.958 78 G HN 0.647 nan 8.290 nan 0.000 0.512 79 I N 0.508 121.077 120.570 -0.000 0.000 2.208 79 I HA -0.244 3.930 4.170 0.007 0.000 0.245 79 I C 3.122 179.238 176.117 -0.001 0.000 1.097 79 I CA 1.569 62.869 61.300 -0.001 0.000 1.363 79 I CB -0.295 37.705 38.000 -0.001 0.000 1.051 79 I HN 0.501 nan 8.210 nan 0.000 0.413 80 A N 0.422 123.241 122.820 -0.002 0.000 1.902 80 A HA -0.190 4.134 4.320 0.007 0.000 0.217 80 A C 2.396 179.979 177.584 -0.002 0.000 1.181 80 A CA 2.408 54.444 52.037 -0.002 0.000 0.623 80 A CB -1.070 17.928 19.000 -0.004 0.000 0.818 80 A HN 0.373 nan 8.150 nan 0.000 0.443 81 T N 0.456 115.010 114.554 -0.001 0.000 2.746 81 T HA -0.095 4.259 4.350 0.007 0.000 0.267 81 T C 1.792 176.494 174.700 0.002 0.000 1.039 81 T CA 1.394 63.494 62.100 0.001 0.000 1.142 81 T CB -0.266 68.603 68.868 0.002 0.000 0.866 81 T HN 0.287 nan 8.240 nan 0.000 0.444 82 I N 1.704 122.275 120.570 0.002 0.000 2.226 82 I HA -0.121 4.053 4.170 0.007 0.000 0.245 82 I C 2.628 178.747 176.117 0.002 0.000 1.100 82 I CA 1.497 62.798 61.300 0.003 0.000 1.374 82 I CB -1.741 36.260 38.000 0.002 0.000 1.057 82 I HN 0.260 nan 8.210 nan 0.000 0.413 83 T N 0.466 115.021 114.554 0.001 0.000 2.746 83 T HA -0.211 4.144 4.350 0.007 0.000 0.267 83 T C 2.065 176.765 174.700 0.001 0.000 1.039 83 T CA 1.365 63.465 62.100 0.001 0.000 1.142 83 T CB -0.264 68.603 68.868 -0.001 0.000 0.866 83 T HN 0.277 nan 8.240 nan 0.000 0.444 84 R N 0.573 121.073 120.500 0.000 0.000 2.081 84 R HA -0.084 4.260 4.340 0.007 0.000 0.235 84 R C 2.672 178.975 176.300 0.004 0.000 1.131 84 R CA 1.658 57.757 56.100 -0.001 0.000 0.960 84 R CB -0.668 29.631 30.300 -0.003 0.000 0.856 84 R HN 0.444 nan 8.270 nan 0.000 0.436 85 G N -0.725 108.079 108.800 0.006 0.000 2.402 85 G HA2 -0.269 3.696 3.960 0.007 0.000 0.216 85 G HA3 -0.269 3.696 3.960 0.007 0.000 0.216 85 G C 1.406 176.313 174.900 0.011 0.000 1.162 85 G CA 0.778 45.885 45.100 0.011 0.000 0.777 85 G HN 0.404 nan 8.290 nan 0.000 0.539 86 S N 0.391 116.096 115.700 0.008 0.000 2.368 86 S HA -0.131 4.343 4.470 0.007 0.000 0.225 86 S C 2.215 176.821 174.600 0.009 0.000 1.030 86 S CA 1.760 59.965 58.200 0.008 0.000 0.999 86 S CB -0.492 62.711 63.200 0.005 0.000 0.844 86 S HN 0.586 nan 8.310 nan 0.000 0.459 87 N N 0.483 119.187 118.700 0.006 0.000 2.120 87 N HA -0.112 4.633 4.740 0.007 0.000 0.188 87 N C 2.040 177.555 175.510 0.008 0.000 1.024 87 N CA 1.464 54.517 53.050 0.005 0.000 0.852 87 N CB -0.164 38.324 38.487 0.001 0.000 1.003 87 N HN 0.602 nan 8.380 nan 0.000 0.424 88 S N 1.019 116.725 115.700 0.011 0.000 2.383 88 S HA -0.044 4.430 4.470 0.007 0.000 0.227 88 S C 1.957 176.572 174.600 0.025 0.000 1.026 88 S CA 0.602 58.812 58.200 0.017 0.000 0.981 88 S CB -0.575 62.637 63.200 0.019 0.000 0.818 88 S HN 0.222 nan 8.310 nan 0.000 0.472 89 L N 0.977 122.215 121.223 0.025 0.000 2.093 89 L HA -0.019 4.325 4.340 0.007 0.000 0.208 89 L C 2.732 179.617 176.870 0.026 0.000 1.085 89 L CA 1.330 56.187 54.840 0.029 0.000 0.755 89 L CB -0.367 41.707 42.059 0.025 0.000 0.904 89 L HN 0.325 nan 8.230 nan 0.000 0.435 90 K N -0.196 120.215 120.400 0.019 0.000 2.148 90 K HA -0.058 4.266 4.320 0.007 0.000 0.204 90 K C 2.001 178.612 176.600 0.017 0.000 1.050 90 K CA 1.167 57.464 56.287 0.016 0.000 0.942 90 K CB -0.101 32.405 32.500 0.011 0.000 0.724 90 K HN 0.261 nan 8.250 nan 0.000 0.446 91 A N 1.240 124.070 122.820 0.017 0.000 2.132 91 A HA 0.248 4.572 4.320 0.007 0.000 0.213 91 A C 1.013 178.612 177.584 0.024 0.000 1.154 91 A CA 0.190 52.237 52.037 0.017 0.000 0.753 91 A CB -0.020 18.987 19.000 0.012 0.000 0.826 91 A HN 0.250 nan 8.150 nan 0.000 0.469 92 A N 1.360 124.200 122.820 0.032 0.000 2.386 92 A HA 0.538 4.863 4.320 0.007 0.000 0.248 92 A C -2.183 175.425 177.584 0.041 0.000 1.082 92 A CA -1.279 50.784 52.037 0.043 0.000 0.789 92 A CB -0.239 18.795 19.000 0.057 0.000 1.025 92 A HN 0.285 nan 8.150 nan 0.000 0.490 93 P HA 0.099 nan 4.420 nan 0.000 0.271 93 P C 1.015 178.341 177.300 0.044 0.000 1.218 93 P CA -0.268 62.854 63.100 0.035 0.000 0.780 93 P CB 0.719 32.437 31.700 0.030 0.000 0.901 94 V N 2.150 122.087 119.914 0.037 0.000 2.324 94 V HA -0.241 3.883 4.120 0.007 0.000 0.250 94 V C 2.549 178.678 176.094 0.058 0.000 1.060 94 V CA 1.860 64.186 62.300 0.042 0.000 1.042 94 V CB -1.038 30.804 31.823 0.032 0.000 0.650 94 V HN 0.595 nan 8.190 nan 0.000 0.450 95 E N -0.313 119.917 120.200 0.050 0.000 2.118 95 E HA -0.242 4.113 4.350 0.007 0.000 0.195 95 E C 2.122 178.789 176.600 0.112 0.000 0.992 95 E CA 1.415 57.851 56.400 0.061 0.000 0.804 95 E CB -0.324 29.388 29.700 0.019 0.000 0.741 95 E HN 0.518 nan 8.360 nan 0.000 0.458 96 L N 1.008 122.294 121.223 0.105 0.000 2.027 96 L HA -0.123 4.221 4.340 0.007 0.000 0.206 96 L C 2.488 179.490 176.870 0.220 0.000 1.074 96 L CA 1.670 56.617 54.840 0.179 0.000 0.745 96 L CB -0.303 41.834 42.059 0.131 0.000 0.898 96 L HN -0.082 nan 8.230 nan 0.000 0.433 97 R N -0.975 119.605 120.500 0.134 0.000 2.083 97 R HA -0.190 4.154 4.340 0.007 0.000 0.237 97 R C 2.347 178.706 176.300 0.098 0.000 1.137 97 R CA 2.084 58.244 56.100 0.100 0.000 0.951 97 R CB -0.218 30.121 30.300 0.065 0.000 0.851 97 R HN 0.559 nan 8.270 nan 0.000 0.434 98 Q N -1.314 118.552 119.800 0.110 0.000 2.124 98 Q HA -0.233 4.111 4.340 0.007 0.000 0.202 98 Q C 1.726 177.809 176.000 0.138 0.000 0.977 98 Q CA 1.654 57.516 55.803 0.099 0.000 0.850 98 Q CB -0.240 28.553 28.738 0.092 0.000 0.901 98 Q HN 0.460 nan 8.270 nan 0.000 0.429 99 W N 1.301 122.602 121.300 0.002 0.000 2.379 99 W HA -0.125 4.540 4.660 0.008 0.000 0.307 99 W C 1.526 178.045 176.519 0.001 0.000 1.200 99 W CA 1.103 58.447 57.345 -0.001 0.000 1.297 99 W CB -0.286 29.173 29.460 -0.003 0.000 1.140 99 W HN 0.008 nan 8.180 nan 0.000 0.507 100 L N 0.542 121.753 121.223 -0.020 0.000 2.079 100 L HA -0.233 4.111 4.340 0.007 0.000 0.210 100 L C 2.414 179.154 176.870 -0.216 0.000 1.081 100 L CA 1.839 56.539 54.840 -0.233 0.000 0.752 100 L CB -0.858 41.184 42.059 -0.028 0.000 0.896 100 L HN 0.065 nan 8.230 nan 0.000 0.433 101 E N -0.311 119.827 120.200 -0.104 0.000 2.110 101 E HA -0.269 4.085 4.350 0.007 0.000 0.193 101 E C 2.024 178.551 176.600 -0.122 0.000 0.988 101 E CA 1.196 57.545 56.400 -0.084 0.000 0.804 101 E CB 0.022 29.702 29.700 -0.032 0.000 0.745 101 E HN 0.342 nan 8.360 nan 0.000 0.458 102 E N 0.589 120.697 120.200 -0.154 0.000 2.072 102 E HA -0.136 4.218 4.350 0.007 0.000 0.190 102 E C 2.071 178.526 176.600 -0.241 0.000 0.982 102 E CA 1.288 57.594 56.400 -0.158 0.000 0.803 102 E CB 0.111 29.744 29.700 -0.110 0.000 0.755 102 E HN 0.227 nan 8.360 nan 0.000 0.453 103 V N -1.557 118.096 119.914 -0.436 0.000 2.725 103 V HA 0.054 4.178 4.120 0.007 0.000 0.247 103 V C 2.171 178.091 176.094 -0.290 0.000 1.058 103 V CA 0.986 63.023 62.300 -0.438 0.000 1.080 103 V CB -0.466 30.879 31.823 -0.797 0.000 0.713 103 V HN 0.189 nan 8.190 nan 0.000 0.465 104 L N -0.235 120.828 121.223 -0.265 0.000 2.307 104 L HA 0.291 4.635 4.340 0.007 0.000 0.211 104 L C 1.150 177.955 176.870 -0.109 0.000 1.099 104 L CA 0.547 55.289 54.840 -0.164 0.000 0.816 104 L CB -0.113 41.862 42.059 -0.140 0.000 0.952 104 L HN 0.272 nan 8.230 nan 0.000 0.455 105 L N 0.000 121.160 121.223 -0.105 0.000 2.949 105 L HA 0.000 4.344 4.340 0.007 0.000 0.249 105 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 105 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502