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 1c6r_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADLALGKQTF EANCAACHAG GNNSVIPDHT LRKAAMEQFL QGGFNLEAIT DATA SEQUENCE YQVENGKGAM PAWSGTLDDD EIAAVAAYVY DQASGDKW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 D N 2.465 122.875 120.400 0.015 0.000 2.517 3 D HA 0.307 4.949 4.640 0.003 0.000 0.220 3 D C 1.028 177.341 176.300 0.022 0.000 1.158 3 D CA -0.119 53.888 54.000 0.013 0.000 0.992 3 D CB 0.044 40.848 40.800 0.006 0.000 1.058 3 D HN 0.473 nan 8.370 nan 0.000 0.516 4 L N 1.944 123.188 121.223 0.035 0.000 2.141 4 L HA -0.132 4.210 4.340 0.003 0.000 0.209 4 L C 2.410 179.291 176.870 0.017 0.000 1.094 4 L CA 0.917 55.797 54.840 0.068 0.000 0.763 4 L CB -0.263 41.851 42.059 0.091 0.000 0.908 4 L HN 0.331 nan 8.230 nan 0.000 0.437 5 A N 0.284 123.102 122.820 -0.003 0.000 1.877 5 A HA -0.232 4.090 4.320 0.003 0.000 0.216 5 A C 2.206 179.753 177.584 -0.062 0.000 1.186 5 A CA 1.680 53.699 52.037 -0.031 0.000 0.620 5 A CB -0.641 18.350 19.000 -0.015 0.000 0.822 5 A HN 0.318 nan 8.150 nan 0.000 0.443 6 L N 0.185 121.383 121.223 -0.041 0.000 2.017 6 L HA -0.002 4.340 4.340 0.003 0.000 0.208 6 L C 2.410 179.233 176.870 -0.078 0.000 1.073 6 L CA 2.412 57.225 54.840 -0.045 0.000 0.745 6 L CB -1.224 40.823 42.059 -0.020 0.000 0.894 6 L HN 0.302 nan 8.230 nan 0.000 0.432 7 G N -0.680 108.077 108.800 -0.073 0.000 2.476 7 G HA2 -0.377 3.585 3.960 0.003 0.000 0.218 7 G HA3 -0.377 3.585 3.960 0.003 0.000 0.218 7 G C 1.742 176.411 174.900 -0.385 0.000 1.164 7 G CA 1.036 46.078 45.100 -0.097 0.000 0.768 7 G HN 0.462 nan 8.290 nan 0.000 0.560 8 K N -0.373 119.638 120.400 -0.649 0.000 2.026 8 K HA -0.119 4.203 4.320 0.003 0.000 0.208 8 K C 2.675 179.067 176.600 -0.347 0.000 1.048 8 K CA 1.357 57.060 56.287 -0.973 0.000 0.929 8 K CB -0.098 32.033 32.500 -0.615 0.000 0.713 8 K HN 0.179 nan 8.250 nan 0.000 0.439 9 Q N -0.126 119.562 119.800 -0.186 0.000 2.167 9 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 9 Q C 2.085 178.045 176.000 -0.067 0.000 0.970 9 Q CA 1.578 57.330 55.803 -0.084 0.000 0.855 9 Q CB -0.408 28.296 28.738 -0.057 0.000 0.911 9 Q HN 0.366 nan 8.270 nan 0.000 0.438 10 T N 1.165 115.670 114.554 -0.081 0.000 2.788 10 T HA -0.116 4.236 4.350 0.003 0.000 0.268 10 T C 1.480 176.123 174.700 -0.096 0.000 1.044 10 T CA 0.967 63.019 62.100 -0.079 0.000 1.139 10 T CB -0.361 68.466 68.868 -0.069 0.000 0.867 10 T HN 0.224 nan 8.240 nan 0.000 0.454 11 F N 2.359 122.199 119.950 -0.184 0.000 2.075 11 F HA -0.107 4.431 4.527 0.019 0.000 0.297 11 F C 2.446 178.216 175.800 -0.050 0.000 1.113 11 F CA 1.354 59.294 58.000 -0.101 0.000 1.218 11 F CB -0.155 38.819 39.000 -0.043 0.000 0.984 11 F HN 0.075 nan 8.300 nan 0.000 0.472 12 E N 0.503 120.768 120.200 0.109 0.000 2.085 12 E HA -0.237 4.115 4.350 0.003 0.000 0.194 12 E C 2.358 178.926 176.600 -0.054 0.000 0.994 12 E CA 1.277 57.714 56.400 0.063 0.000 0.801 12 E CB -0.808 28.943 29.700 0.084 0.000 0.743 12 E HN 0.519 nan 8.360 nan 0.000 0.453 13 A N 1.270 124.048 122.820 -0.069 0.000 1.929 13 A HA -0.140 4.182 4.320 0.003 0.000 0.216 13 A C 1.668 179.196 177.584 -0.094 0.000 1.176 13 A CA 1.695 53.694 52.037 -0.063 0.000 0.628 13 A CB -0.303 18.671 19.000 -0.044 0.000 0.816 13 A HN 0.218 nan 8.150 nan 0.000 0.444 14 N N -2.212 116.364 118.700 -0.206 0.000 2.397 14 N HA 0.056 4.798 4.740 0.003 0.000 0.190 14 N C 0.975 176.268 175.510 -0.362 0.000 1.099 14 N CA 0.904 53.790 53.050 -0.273 0.000 0.876 14 N CB 0.412 38.590 38.487 -0.515 0.000 1.143 14 N HN 0.451 nan 8.380 nan 0.000 0.468 15 C N -0.229 118.738 119.300 -0.555 0.000 3.065 15 C HA 0.506 4.968 4.460 0.003 0.000 0.285 15 C C 2.455 177.143 174.990 -0.504 0.000 1.257 15 C CA -0.610 58.055 59.018 -0.587 0.000 1.691 15 C CB -0.666 26.489 27.740 -0.975 0.000 2.089 15 C HN 0.414 nan 8.230 nan 0.000 0.630 16 A N 1.497 124.046 122.820 -0.452 0.000 2.019 16 A HA 0.130 4.452 4.320 0.003 0.000 0.219 16 A C 2.320 179.859 177.584 -0.075 0.000 1.164 16 A CA 1.880 53.814 52.037 -0.171 0.000 0.644 16 A CB -0.594 18.386 19.000 -0.034 0.000 0.805 16 A HN 0.591 nan 8.150 nan 0.000 0.449 17 A N -1.542 121.226 122.820 -0.086 0.000 1.969 17 A HA -0.096 4.226 4.320 0.003 0.000 0.218 17 A C 2.066 179.591 177.584 -0.099 0.000 1.169 17 A CA 1.684 53.684 52.037 -0.061 0.000 0.635 17 A CB -0.771 18.206 19.000 -0.040 0.000 0.810 17 A HN 0.601 nan 8.150 nan 0.000 0.445 18 C N -2.137 117.061 119.300 -0.170 0.000 2.791 18 C HA 0.261 4.723 4.460 0.003 0.000 0.288 18 C C 1.101 175.809 174.990 -0.469 0.000 1.271 18 C CA -0.080 58.741 59.018 -0.329 0.000 1.726 18 C CB -0.744 26.742 27.740 -0.423 0.000 2.145 18 C HN 0.647 nan 8.230 nan 0.000 0.572 19 H N 0.321 119.363 119.070 -0.048 0.000 2.549 19 H HA 0.409 4.967 4.556 0.004 0.000 0.253 19 H C 0.569 175.919 175.328 0.037 0.000 1.170 19 H CA -0.020 56.020 56.048 -0.013 0.000 0.943 19 H CB -0.182 29.620 29.762 0.067 0.000 1.849 19 H HN 0.334 nan 8.280 nan 0.000 0.603 20 A N 0.319 123.197 122.820 0.097 0.000 2.540 20 A HA 0.397 4.719 4.320 0.003 0.000 0.239 20 A C 1.562 179.179 177.584 0.056 0.000 1.061 20 A CA 0.920 53.031 52.037 0.123 0.000 0.758 20 A CB -0.237 18.804 19.000 0.069 0.000 0.991 20 A HN 0.671 nan 8.150 nan 0.000 0.502 21 G N 0.940 109.792 108.800 0.087 0.000 2.155 21 G HA2 0.128 4.090 3.960 0.003 0.000 0.257 21 G HA3 0.128 4.090 3.960 0.003 0.000 0.257 21 G C 1.654 176.393 174.900 -0.268 0.000 0.983 21 G CA 1.053 46.166 45.100 0.021 0.000 0.676 21 G HN 2.850 nan 8.290 nan 0.000 0.528 22 G N -1.468 106.943 108.800 -0.648 0.000 2.143 22 G HA2 -0.315 3.647 3.960 0.003 0.000 0.248 22 G HA3 -0.315 3.647 3.960 0.003 0.000 0.248 22 G C 0.463 174.963 174.900 -0.667 0.000 0.991 22 G CA 0.971 45.166 45.100 -1.507 0.000 0.689 22 G HN 0.927 nan 8.290 nan 0.000 0.522 23 N N -0.070 118.471 118.700 -0.264 0.000 2.669 23 N HA 0.467 5.209 4.740 0.003 0.000 0.306 23 N C -0.278 175.267 175.510 0.058 0.000 1.352 23 N CA -0.506 52.484 53.050 -0.100 0.000 0.886 23 N CB 0.362 38.809 38.487 -0.067 0.000 1.107 23 N HN 0.208 nan 8.380 nan 0.000 0.534 24 N N -0.216 118.499 118.700 0.025 0.000 2.572 24 N HA 0.049 4.791 4.740 0.003 0.000 0.287 24 N C -0.205 175.266 175.510 -0.065 0.000 1.136 24 N CA -0.100 52.952 53.050 0.003 0.000 0.900 24 N CB 0.953 39.488 38.487 0.079 0.000 1.484 24 N HN 0.431 nan 8.380 nan 0.000 0.526 25 S N 1.174 116.804 115.700 -0.116 0.000 2.489 25 S HA -0.002 4.470 4.470 0.003 0.000 0.228 25 S C 1.452 175.998 174.600 -0.090 0.000 0.995 25 S CA 0.677 58.823 58.200 -0.091 0.000 0.934 25 S CB 0.109 63.255 63.200 -0.090 0.000 0.771 25 S HN 0.229 nan 8.310 nan 0.000 0.522 26 V N 1.077 120.923 119.914 -0.113 0.000 2.436 26 V HA 0.358 4.480 4.120 0.003 0.000 0.240 26 V C 0.896 176.928 176.094 -0.103 0.000 1.040 26 V CA 0.747 62.986 62.300 -0.103 0.000 1.052 26 V CB -0.356 31.400 31.823 -0.112 0.000 0.707 26 V HN 0.473 nan 8.190 nan 0.000 0.469 27 I N 0.758 121.258 120.570 -0.118 0.000 2.595 27 I HA 0.255 4.427 4.170 0.003 0.000 0.275 27 I C -1.957 174.113 176.117 -0.079 0.000 1.092 27 I CA -1.562 59.647 61.300 -0.151 0.000 1.145 27 I CB 1.845 39.646 38.000 -0.331 0.000 1.276 27 I HN 0.105 nan 8.210 nan 0.000 0.497 28 P HA -0.251 nan 4.420 nan 0.000 0.219 28 P C 0.908 178.199 177.300 -0.015 0.000 1.153 28 P CA 1.583 64.666 63.100 -0.028 0.000 0.865 28 P CB 0.057 31.741 31.700 -0.026 0.000 0.788 29 D N -3.403 116.984 120.400 -0.021 0.000 2.348 29 D HA -0.100 4.542 4.640 0.003 0.000 0.211 29 D C 0.416 176.589 176.300 -0.211 0.000 0.998 29 D CA 0.714 54.670 54.000 -0.073 0.000 0.873 29 D CB -1.380 39.367 40.800 -0.088 0.000 0.925 29 D HN 0.242 nan 8.370 nan 0.000 0.524 30 H N 0.966 119.826 119.070 -0.350 0.000 2.768 30 H HA 0.274 4.832 4.556 0.003 0.000 0.228 30 H C 0.567 175.877 175.328 -0.031 0.000 1.812 30 H CA -0.351 55.537 56.048 -0.267 0.000 1.273 30 H CB -0.764 28.849 29.762 -0.248 0.000 1.631 30 H HN 0.132 nan 8.280 nan 0.000 0.526 31 T N -2.418 112.161 114.554 0.042 0.000 2.732 31 T HA 0.149 4.501 4.350 0.003 0.000 0.287 31 T C 1.205 175.890 174.700 -0.026 0.000 0.993 31 T CA -0.770 61.333 62.100 0.006 0.000 0.966 31 T CB 0.737 69.576 68.868 -0.048 0.000 1.047 31 T HN 0.393 nan 8.240 nan 0.000 0.527 32 L N 0.106 121.234 121.223 -0.159 0.000 2.728 32 L HA 0.265 4.607 4.340 0.003 0.000 0.235 32 L C 1.148 178.030 176.870 0.021 0.000 1.197 32 L CA -0.395 54.379 54.840 -0.111 0.000 0.992 32 L CB -0.445 41.461 42.059 -0.254 0.000 1.263 32 L HN 0.460 nan 8.230 nan 0.000 0.484 33 R N 0.755 121.233 120.500 -0.037 0.000 2.531 33 R HA 0.100 4.442 4.340 0.003 0.000 0.273 33 R C 1.072 177.280 176.300 -0.153 0.000 1.070 33 R CA -0.358 55.739 56.100 -0.005 0.000 1.112 33 R CB 1.411 31.696 30.300 -0.025 0.000 1.049 33 R HN 0.026 nan 8.270 nan 0.000 0.508 34 K N 2.005 122.205 120.400 -0.333 0.000 2.034 34 K HA -0.252 4.070 4.320 0.003 0.000 0.214 34 K C 1.845 178.156 176.600 -0.481 0.000 1.051 34 K CA 2.109 57.937 56.287 -0.765 0.000 0.931 34 K CB -0.203 31.813 32.500 -0.807 0.000 0.715 34 K HN 0.693 nan 8.250 nan 0.000 0.446 35 A N 0.719 123.379 122.820 -0.267 0.000 1.933 35 A HA -0.096 4.226 4.320 0.003 0.000 0.218 35 A C 2.307 179.813 177.584 -0.130 0.000 1.175 35 A CA 1.921 53.855 52.037 -0.172 0.000 0.628 35 A CB -0.781 18.150 19.000 -0.115 0.000 0.814 35 A HN 0.547 nan 8.150 nan 0.000 0.444 36 A N -0.571 122.210 122.820 -0.066 0.000 1.898 36 A HA -0.080 4.242 4.320 0.003 0.000 0.216 36 A C 2.242 179.873 177.584 0.078 0.000 1.181 36 A CA 1.689 53.767 52.037 0.067 0.000 0.620 36 A CB -0.513 18.569 19.000 0.135 0.000 0.819 36 A HN 0.514 nan 8.150 nan 0.000 0.442 37 M N -0.737 118.877 119.600 0.023 0.000 2.213 37 M HA -0.159 4.323 4.480 0.003 0.000 0.263 37 M C 1.908 178.246 176.300 0.064 0.000 1.062 37 M CA 1.424 56.781 55.300 0.095 0.000 1.105 37 M CB -0.487 32.207 32.600 0.157 0.000 1.385 37 M HN 0.495 nan 8.290 nan 0.000 0.417 38 E N 0.130 120.315 120.200 -0.026 0.000 2.153 38 E HA -0.219 4.133 4.350 0.003 0.000 0.194 38 E C 2.001 178.538 176.600 -0.105 0.000 0.988 38 E CA 1.097 57.486 56.400 -0.020 0.000 0.811 38 E CB -0.028 29.640 29.700 -0.053 0.000 0.746 38 E HN 0.649 nan 8.360 nan 0.000 0.466 39 Q N -0.715 118.930 119.800 -0.258 0.000 2.134 39 Q HA -0.004 4.338 4.340 0.003 0.000 0.195 39 Q C 1.529 177.214 176.000 -0.525 0.000 0.958 39 Q CA 0.881 56.370 55.803 -0.524 0.000 0.840 39 Q CB 0.135 28.241 28.738 -1.053 0.000 0.918 39 Q HN 0.263 nan 8.270 nan 0.000 0.467 40 F N -0.019 119.881 119.950 -0.084 0.000 2.746 40 F HA 0.176 4.707 4.527 0.006 0.000 0.297 40 F C 0.517 176.349 175.800 0.054 0.000 1.113 40 F CA -0.398 57.554 58.000 -0.078 0.000 1.367 40 F CB 0.325 39.089 39.000 -0.392 0.000 1.111 40 F HN 0.024 nan 8.300 nan 0.000 0.590 41 L N 1.548 122.900 121.223 0.214 0.000 2.265 41 L HA 0.274 4.616 4.340 0.003 0.000 0.288 41 L C 0.396 177.367 176.870 0.168 0.000 1.058 41 L CA -0.529 54.440 54.840 0.216 0.000 0.809 41 L CB 0.649 42.841 42.059 0.222 0.000 1.179 41 L HN 0.105 nan 8.230 nan 0.000 0.429 42 Q N 4.531 124.436 119.800 0.175 0.000 2.255 42 Q HA 0.354 4.696 4.340 0.003 0.000 0.280 42 Q C 0.932 176.989 176.000 0.095 0.000 1.068 42 Q CA 1.078 56.957 55.803 0.127 0.000 0.911 42 Q CB 0.191 29.013 28.738 0.141 0.000 1.157 42 Q HN 1.074 nan 8.270 nan 0.000 0.380 43 G N 2.520 111.355 108.800 0.058 0.000 2.195 43 G HA2 -0.151 3.811 3.960 0.003 0.000 0.224 43 G HA3 -0.151 3.811 3.960 0.003 0.000 0.224 43 G C 0.476 175.413 174.900 0.063 0.000 0.990 43 G CA -0.189 44.933 45.100 0.037 0.000 0.639 43 G HN 1.653 nan 8.290 nan 0.000 0.514 44 G N -0.846 108.011 108.800 0.095 0.000 2.698 44 G HA2 0.220 4.182 3.960 0.003 0.000 0.225 44 G HA3 0.220 4.182 3.960 0.003 0.000 0.225 44 G C -0.265 174.765 174.900 0.217 0.000 1.345 44 G CA 0.084 45.262 45.100 0.130 0.000 0.871 44 G HN 1.733 nan 8.290 nan 0.000 0.540 45 F N 3.368 123.363 119.950 0.075 0.000 2.462 45 F HA 0.595 5.123 4.527 0.001 0.000 0.354 45 F C 0.488 176.420 175.800 0.220 0.000 1.192 45 F CA -0.692 57.379 58.000 0.119 0.000 1.173 45 F CB -0.686 38.348 39.000 0.058 0.000 1.402 45 F HN 0.924 nan 8.300 nan 0.000 0.595 46 N N 2.738 121.404 118.700 -0.056 0.000 2.961 46 N HA 0.236 4.978 4.740 0.003 0.000 0.245 46 N C -0.193 175.246 175.510 -0.118 0.000 1.404 46 N CA -0.948 52.016 53.050 -0.143 0.000 0.880 46 N CB 0.822 39.254 38.487 -0.092 0.000 1.461 46 N HN 0.254 nan 8.380 nan 0.000 0.510 47 L N -0.232 120.820 121.223 -0.285 0.000 2.042 47 L HA -0.134 4.208 4.340 0.003 0.000 0.210 47 L C 1.591 178.432 176.870 -0.048 0.000 1.076 47 L CA 1.634 56.362 54.840 -0.186 0.000 0.749 47 L CB -0.432 41.453 42.059 -0.291 0.000 0.893 47 L HN 0.673 nan 8.230 nan 0.000 0.432 48 E N 0.211 120.383 120.200 -0.047 0.000 2.077 48 E HA -0.193 4.159 4.350 0.003 0.000 0.193 48 E C 2.277 178.922 176.600 0.076 0.000 0.989 48 E CA 1.374 57.781 56.400 0.011 0.000 0.800 48 E CB -0.379 29.312 29.700 -0.015 0.000 0.746 48 E HN 0.463 nan 8.360 nan 0.000 0.452 49 A N 0.711 123.575 122.820 0.074 0.000 1.902 49 A HA -0.156 4.166 4.320 0.003 0.000 0.217 49 A C 2.263 179.968 177.584 0.202 0.000 1.181 49 A CA 1.257 53.376 52.037 0.137 0.000 0.623 49 A CB -0.678 18.397 19.000 0.125 0.000 0.818 49 A HN 0.187 nan 8.150 nan 0.000 0.443 50 I N -0.406 120.265 120.570 0.167 0.000 2.142 50 I HA -0.239 3.933 4.170 0.003 0.000 0.240 50 I C 2.611 178.829 176.117 0.168 0.000 1.078 50 I CA 1.841 63.249 61.300 0.181 0.000 1.343 50 I CB -0.900 37.208 38.000 0.179 0.000 1.046 50 I HN 0.259 nan 8.210 nan 0.000 0.405 51 T N 0.113 114.752 114.554 0.141 0.000 2.720 51 T HA -0.273 4.079 4.350 0.003 0.000 0.268 51 T C 1.781 176.577 174.700 0.161 0.000 1.037 51 T CA 1.697 63.874 62.100 0.129 0.000 1.144 51 T CB -0.575 68.350 68.868 0.096 0.000 0.864 51 T HN 0.344 nan 8.240 nan 0.000 0.444 52 Y N 1.744 122.089 120.300 0.075 0.000 2.081 52 Y HA -0.255 4.299 4.550 0.005 0.000 0.280 52 Y C 2.743 178.704 175.900 0.102 0.000 1.163 52 Y CA 1.974 60.120 58.100 0.078 0.000 1.135 52 Y CB -0.491 38.009 38.460 0.067 0.000 0.970 52 Y HN 0.191 nan 8.280 nan 0.000 0.498 53 Q N -0.670 119.202 119.800 0.120 0.000 2.119 53 Q HA -0.134 4.208 4.340 0.003 0.000 0.201 53 Q C 2.091 178.140 176.000 0.082 0.000 0.972 53 Q CA 1.905 57.740 55.803 0.054 0.000 0.847 53 Q CB -0.145 28.701 28.738 0.180 0.000 0.903 53 Q HN 0.442 nan 8.270 nan 0.000 0.433 54 V N 1.083 121.077 119.914 0.132 0.000 2.358 54 V HA -0.213 3.909 4.120 0.003 0.000 0.246 54 V C 2.184 178.413 176.094 0.225 0.000 1.047 54 V CA 1.844 64.268 62.300 0.207 0.000 1.035 54 V CB -0.484 31.412 31.823 0.122 0.000 0.658 54 V HN 0.381 nan 8.190 nan 0.000 0.452 55 E N 0.642 120.896 120.200 0.091 0.000 2.015 55 E HA -0.155 4.197 4.350 0.003 0.000 0.191 55 E C 1.923 178.503 176.600 -0.034 0.000 0.991 55 E CA 1.346 57.773 56.400 0.046 0.000 0.802 55 E CB -0.338 29.363 29.700 0.001 0.000 0.759 55 E HN 0.618 nan 8.360 nan 0.000 0.447 56 N N 0.055 118.640 118.700 -0.192 0.000 2.415 56 N HA 0.040 4.782 4.740 0.003 0.000 0.176 56 N C 1.004 176.412 175.510 -0.170 0.000 1.042 56 N CA 0.889 53.785 53.050 -0.256 0.000 0.902 56 N CB 0.938 39.096 38.487 -0.548 0.000 0.986 56 N HN 0.159 nan 8.380 nan 0.000 0.447 57 G N 1.082 109.824 108.800 -0.097 0.000 2.781 57 G HA2 -0.185 3.777 3.960 0.003 0.000 0.683 57 G HA3 -0.185 3.777 3.960 0.003 0.000 0.683 57 G C -0.801 174.091 174.900 -0.013 0.000 1.390 57 G CA -0.598 44.485 45.100 -0.030 0.000 0.850 57 G HN 0.162 nan 8.290 nan 0.000 0.557 58 K N 0.745 121.161 120.400 0.028 0.000 2.636 58 K HA 0.534 4.856 4.320 0.003 0.000 0.286 58 K C 0.937 177.558 176.600 0.035 0.000 1.100 58 K CA 0.863 57.180 56.287 0.051 0.000 0.991 58 K CB 0.694 33.255 32.500 0.103 0.000 1.323 58 K HN 2.607 nan 8.250 nan 0.000 0.478 59 G N 3.028 111.836 108.800 0.013 0.000 2.602 59 G HA2 -0.446 3.516 3.960 0.003 0.000 0.310 59 G HA3 -0.446 3.516 3.960 0.003 0.000 0.310 59 G C 0.770 175.656 174.900 -0.022 0.000 1.183 59 G CA 0.810 45.906 45.100 -0.007 0.000 0.979 59 G HN 0.779 nan 8.290 nan 0.000 0.545 60 A N -0.447 122.355 122.820 -0.031 0.000 2.235 60 A HA 0.511 4.833 4.320 0.003 0.000 0.208 60 A C 1.438 179.014 177.584 -0.014 0.000 1.172 60 A CA 1.964 53.978 52.037 -0.039 0.000 0.786 60 A CB -0.175 18.789 19.000 -0.059 0.000 0.804 60 A HN 1.489 nan 8.150 nan 0.000 0.479 61 M N 1.382 120.996 119.600 0.024 0.000 2.108 61 M HA 0.427 4.909 4.480 0.003 0.000 0.347 61 M C -2.887 173.436 176.300 0.039 0.000 1.326 61 M CA -2.936 52.421 55.300 0.095 0.000 1.126 61 M CB 0.541 33.233 32.600 0.152 0.000 1.606 61 M HN -0.165 nan 8.290 nan 0.000 0.462 62 P HA 0.307 nan 4.420 nan 0.000 0.272 62 P C -1.406 175.706 177.300 -0.314 0.000 1.240 62 P CA -0.367 62.583 63.100 -0.250 0.000 0.791 62 P CB 0.533 31.937 31.700 -0.493 0.000 0.978 63 A N 0.739 123.331 122.820 -0.380 0.000 2.290 63 A HA 0.370 4.692 4.320 0.003 0.000 0.310 63 A C -0.423 176.911 177.584 -0.417 0.000 1.202 63 A CA -0.491 51.398 52.037 -0.246 0.000 0.837 63 A CB -0.070 18.836 19.000 -0.156 0.000 1.139 63 A HN 0.658 nan 8.150 nan 0.000 0.509 64 W N 1.370 122.657 121.300 -0.021 0.000 3.127 64 W HA 0.091 4.742 4.660 -0.015 0.000 0.344 64 W C 1.960 178.474 176.519 -0.009 0.000 1.151 64 W CA 0.603 57.942 57.345 -0.010 0.000 1.765 64 W CB 0.177 29.640 29.460 0.004 0.000 1.085 64 W HN 0.822 nan 8.180 nan 0.000 0.596 65 S N -0.519 115.256 115.700 0.125 0.000 2.419 65 S HA -0.089 4.383 4.470 0.003 0.000 0.235 65 S C 1.756 176.389 174.600 0.055 0.000 1.019 65 S CA 1.307 59.554 58.200 0.080 0.000 0.982 65 S CB -0.686 62.535 63.200 0.034 0.000 0.789 65 S HN 0.243 nan 8.310 nan 0.000 0.490 66 G N -0.392 108.421 108.800 0.022 0.000 3.609 66 G HA2 0.454 4.416 3.960 0.003 0.000 0.280 66 G HA3 0.454 4.416 3.960 0.003 0.000 0.280 66 G C 0.478 175.392 174.900 0.023 0.000 1.155 66 G CA 0.278 45.382 45.100 0.007 0.000 0.876 66 G HN 0.503 nan 8.290 nan 0.000 0.535 67 T N -0.467 114.139 114.554 0.086 0.000 3.336 67 T HA 0.264 4.616 4.350 0.003 0.000 0.273 67 T C 0.480 175.279 174.700 0.165 0.000 0.932 67 T CA -0.034 62.146 62.100 0.132 0.000 0.995 67 T CB 0.302 69.292 68.868 0.203 0.000 1.213 67 T HN 0.002 nan 8.240 nan 0.000 0.502 68 L N 3.264 124.606 121.223 0.198 0.000 2.334 68 L HA 0.583 4.925 4.340 0.003 0.000 0.273 68 L C -0.410 176.518 176.870 0.096 0.000 1.013 68 L CA -1.199 53.724 54.840 0.137 0.000 0.816 68 L CB 1.477 43.617 42.059 0.136 0.000 1.278 68 L HN 0.312 nan 8.230 nan 0.000 0.431 69 D N -0.395 120.043 120.400 0.064 0.000 2.423 69 D HA 0.047 4.689 4.640 0.003 0.000 0.255 69 D C 0.408 176.736 176.300 0.047 0.000 1.174 69 D CA -0.463 53.567 54.000 0.050 0.000 1.008 69 D CB 0.731 41.552 40.800 0.036 0.000 1.101 69 D HN 0.422 nan 8.370 nan 0.000 0.516 70 D N -0.298 120.126 120.400 0.039 0.000 2.104 70 D HA -0.198 4.444 4.640 0.003 0.000 0.194 70 D C 1.348 177.666 176.300 0.031 0.000 0.994 70 D CA 2.031 56.053 54.000 0.037 0.000 0.830 70 D CB -0.273 40.545 40.800 0.030 0.000 0.959 70 D HN 0.736 nan 8.370 nan 0.000 0.452 71 D N 0.767 121.182 120.400 0.025 0.000 2.178 71 D HA -0.146 4.496 4.640 0.003 0.000 0.202 71 D C 1.687 177.999 176.300 0.020 0.000 0.974 71 D CA 0.925 54.937 54.000 0.020 0.000 0.841 71 D CB -0.399 40.409 40.800 0.015 0.000 0.953 71 D HN 0.266 nan 8.370 nan 0.000 0.478 72 E N 0.129 120.342 120.200 0.022 0.000 2.072 72 E HA -0.036 4.316 4.350 0.003 0.000 0.190 72 E C 2.206 178.817 176.600 0.018 0.000 0.982 72 E CA 0.575 56.984 56.400 0.015 0.000 0.803 72 E CB -0.040 29.670 29.700 0.016 0.000 0.755 72 E HN 0.402 nan 8.360 nan 0.000 0.453 73 I N 1.177 121.767 120.570 0.032 0.000 2.252 73 I HA -0.251 3.921 4.170 0.003 0.000 0.245 73 I C 2.556 178.699 176.117 0.045 0.000 1.102 73 I CA 0.854 62.178 61.300 0.040 0.000 1.385 73 I CB -0.306 37.731 38.000 0.063 0.000 1.064 73 I HN 0.086 nan 8.210 nan 0.000 0.414 74 A N 0.919 123.763 122.820 0.039 0.000 1.883 74 A HA -0.231 4.091 4.320 0.003 0.000 0.217 74 A C 2.561 180.170 177.584 0.042 0.000 1.186 74 A CA 2.104 54.162 52.037 0.035 0.000 0.624 74 A CB -0.958 18.055 19.000 0.023 0.000 0.822 74 A HN 0.439 nan 8.150 nan 0.000 0.444 75 A N -0.871 121.971 122.820 0.038 0.000 1.883 75 A HA -0.078 4.244 4.320 0.003 0.000 0.217 75 A C 2.367 180.002 177.584 0.084 0.000 1.186 75 A CA 1.983 54.047 52.037 0.045 0.000 0.624 75 A CB -1.184 17.829 19.000 0.021 0.000 0.822 75 A HN 0.822 nan 8.150 nan 0.000 0.444 76 V N -0.364 119.598 119.914 0.081 0.000 2.427 76 V HA -0.110 4.012 4.120 0.003 0.000 0.248 76 V C 2.784 179.000 176.094 0.203 0.000 1.051 76 V CA 2.139 64.528 62.300 0.148 0.000 1.048 76 V CB -0.693 31.180 31.823 0.083 0.000 0.666 76 V HN 0.614 nan 8.190 nan 0.000 0.456 77 A N -0.137 122.765 122.820 0.137 0.000 1.902 77 A HA -0.059 4.263 4.320 0.003 0.000 0.217 77 A C 2.423 180.095 177.584 0.147 0.000 1.181 77 A CA 2.095 54.216 52.037 0.139 0.000 0.623 77 A CB -0.978 18.079 19.000 0.094 0.000 0.818 77 A HN 0.776 nan 8.150 nan 0.000 0.443 78 A N -1.478 121.411 122.820 0.115 0.000 1.902 78 A HA -0.108 4.214 4.320 0.003 0.000 0.217 78 A C 2.141 179.809 177.584 0.140 0.000 1.181 78 A CA 1.691 53.788 52.037 0.100 0.000 0.623 78 A CB -0.833 18.202 19.000 0.059 0.000 0.818 78 A HN 0.738 nan 8.150 nan 0.000 0.443 79 Y N 0.712 121.024 120.300 0.019 0.000 2.128 79 Y HA -0.201 4.351 4.550 0.004 0.000 0.284 79 Y C 2.356 178.200 175.900 -0.093 0.000 1.154 79 Y CA 2.000 60.069 58.100 -0.052 0.000 1.149 79 Y CB -0.494 37.939 38.460 -0.045 0.000 0.976 79 Y HN 0.059 nan 8.280 nan 0.000 0.505 80 V N -0.256 119.681 119.914 0.038 0.000 2.287 80 V HA -0.339 3.783 4.120 0.003 0.000 0.248 80 V C 2.093 178.209 176.094 0.036 0.000 1.053 80 V CA 2.315 64.641 62.300 0.044 0.000 1.027 80 V CB -1.141 30.843 31.823 0.269 0.000 0.646 80 V HN 0.594 nan 8.190 nan 0.000 0.447 81 Y N 1.210 121.513 120.300 0.005 0.000 2.128 81 Y HA -0.299 4.253 4.550 0.002 0.000 0.284 81 Y C 2.416 178.295 175.900 -0.035 0.000 1.154 81 Y CA 2.308 60.416 58.100 0.014 0.000 1.149 81 Y CB -0.382 38.011 38.460 -0.113 0.000 0.976 81 Y HN 0.415 nan 8.280 nan 0.000 0.505 82 D N -0.887 119.510 120.400 -0.006 0.000 2.104 82 D HA -0.215 4.427 4.640 0.003 0.000 0.194 82 D C 2.022 178.095 176.300 -0.379 0.000 0.994 82 D CA 1.648 55.566 54.000 -0.137 0.000 0.830 82 D CB -0.082 40.643 40.800 -0.125 0.000 0.959 82 D HN 0.323 nan 8.370 nan 0.000 0.452 83 Q N -0.093 119.292 119.800 -0.691 0.000 2.084 83 Q HA -0.123 4.219 4.340 0.003 0.000 0.202 83 Q C 2.247 177.757 176.000 -0.817 0.000 0.978 83 Q CA 1.490 56.620 55.803 -1.122 0.000 0.844 83 Q CB -0.576 26.791 28.738 -2.284 0.000 0.898 83 Q HN 0.423 nan 8.270 nan 0.000 0.426 84 A N 1.183 123.748 122.820 -0.425 0.000 1.873 84 A HA -0.152 4.170 4.320 0.003 0.000 0.215 84 A C 2.371 179.816 177.584 -0.231 0.000 1.186 84 A CA 2.047 53.977 52.037 -0.179 0.000 0.616 84 A CB -0.606 18.371 19.000 -0.038 0.000 0.823 84 A HN 0.486 nan 8.150 nan 0.000 0.442 85 S N -0.870 114.726 115.700 -0.174 0.000 2.423 85 S HA 0.095 4.567 4.470 0.003 0.000 0.231 85 S C 1.644 176.169 174.600 -0.125 0.000 1.014 85 S CA 1.139 59.266 58.200 -0.122 0.000 0.965 85 S CB -0.544 62.575 63.200 -0.135 0.000 0.785 85 S HN 0.699 nan 8.310 nan 0.000 0.495 86 G N 0.184 108.879 108.800 -0.174 0.000 3.126 86 G HA2 0.177 4.139 3.960 0.003 0.000 0.224 86 G HA3 0.177 4.139 3.960 0.003 0.000 0.224 86 G C -0.061 174.738 174.900 -0.169 0.000 1.142 86 G CA -0.070 44.940 45.100 -0.150 0.000 0.759 86 G HN 0.438 nan 8.290 nan 0.000 0.550 87 D N 0.376 120.656 120.400 -0.199 0.000 2.890 87 D HA -0.130 4.512 4.640 0.003 0.000 0.226 87 D C 0.763 176.956 176.300 -0.179 0.000 1.207 87 D CA 0.745 54.652 54.000 -0.155 0.000 0.764 87 D CB -0.336 40.420 40.800 -0.073 0.000 0.948 87 D HN 0.431 nan 8.370 nan 0.000 0.404 88 K N 0.118 120.300 120.400 -0.362 0.000 2.397 88 K HA 0.083 4.405 4.320 0.003 0.000 0.202 88 K C 0.690 177.145 176.600 -0.242 0.000 1.022 88 K CA -0.245 55.848 56.287 -0.323 0.000 1.141 88 K CB 0.351 32.597 32.500 -0.423 0.000 0.857 88 K HN 0.273 nan 8.250 nan 0.000 0.514 89 W N 0.000 121.232 121.300 -0.114 0.000 2.388 89 W HA 0.000 4.661 4.660 0.001 0.000 0.303 89 W CA 0.000 57.294 57.345 -0.085 0.000 1.226 89 W CB 0.000 29.408 29.460 -0.087 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535