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 2qzg_1_C DATA FIRST_RESID 2 DATA SEQUENCE FSAKKLSPAD KLKNISSXLE EIVEDTTVPR NIRAAADNAK NALHNEEQEL DATA SEQUENCE IVRSATAIQY LDDISEDPNX PIHTRTQIWG IVSELETIK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.798 175.800 -0.003 0.000 0.967 2 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 2 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 3 S N 1.368 117.066 115.700 -0.003 0.000 2.608 3 S HA 1.028 5.501 4.470 0.004 0.000 0.291 3 S C 0.444 175.041 174.600 -0.004 0.000 1.146 3 S CA -0.296 57.901 58.200 -0.004 0.000 1.043 3 S CB 1.211 64.408 63.200 -0.005 0.000 1.037 3 S HN 2.573 nan 8.310 nan 0.000 0.520 4 A N 0.977 123.794 122.820 -0.005 0.000 2.445 4 A HA 0.606 4.929 4.320 0.004 0.000 0.242 4 A C 0.794 178.375 177.584 -0.006 0.000 1.075 4 A CA 0.201 52.235 52.037 -0.005 0.000 0.777 4 A CB -0.676 18.321 19.000 -0.006 0.000 1.013 4 A HN 1.590 nan 8.150 nan 0.000 0.493 5 K N 2.188 122.585 120.400 -0.006 0.000 2.419 5 K HA 0.383 4.705 4.320 0.004 0.000 0.282 5 K C 0.162 176.758 176.600 -0.008 0.000 1.056 5 K CA 0.791 57.075 56.287 -0.006 0.000 1.035 5 K CB -0.669 31.828 32.500 -0.005 0.000 0.921 5 K HN 0.989 nan 8.250 nan 0.000 0.472 6 K N 1.025 121.420 120.400 -0.008 0.000 2.522 6 K HA 0.648 4.970 4.320 0.004 0.000 0.275 6 K C -0.939 175.654 176.600 -0.011 0.000 1.006 6 K CA -1.015 55.266 56.287 -0.011 0.000 0.890 6 K CB 1.135 33.628 32.500 -0.011 0.000 1.475 6 K HN 0.274 nan 8.250 nan 0.000 0.441 7 L N 1.944 123.159 121.223 -0.013 0.000 2.439 7 L HA 0.141 4.484 4.340 0.004 0.000 0.269 7 L C 0.689 177.551 176.870 -0.013 0.000 1.179 7 L CA -0.451 54.381 54.840 -0.013 0.000 0.828 7 L CB 0.908 42.958 42.059 -0.015 0.000 1.106 7 L HN 0.843 nan 8.230 nan 0.000 0.467 8 S N 1.455 117.149 115.700 -0.011 0.000 2.593 8 S HA 0.224 4.696 4.470 0.004 0.000 0.269 8 S C -1.857 172.735 174.600 -0.014 0.000 1.334 8 S CA -1.092 57.102 58.200 -0.011 0.000 1.015 8 S CB 0.943 64.138 63.200 -0.008 0.000 0.912 8 S HN 0.424 nan 8.310 nan 0.000 0.541 9 P HA -0.123 nan 4.420 nan 0.000 0.215 9 P C 1.705 178.992 177.300 -0.022 0.000 1.157 9 P CA 2.056 65.143 63.100 -0.021 0.000 0.874 9 P CB -0.319 31.368 31.700 -0.021 0.000 0.790 10 A N -0.043 122.767 122.820 -0.016 0.000 1.903 10 A HA -0.279 4.043 4.320 0.004 0.000 0.219 10 A C 2.094 179.673 177.584 -0.007 0.000 1.191 10 A CA 2.447 54.478 52.037 -0.010 0.000 0.638 10 A CB -1.553 17.445 19.000 -0.003 0.000 0.823 10 A HN 0.120 nan 8.150 nan 0.000 0.451 11 D N -0.700 119.695 120.400 -0.008 0.000 2.149 11 D HA -0.063 4.579 4.640 0.004 0.000 0.201 11 D C 2.013 178.307 176.300 -0.010 0.000 0.972 11 D CA 1.163 55.159 54.000 -0.006 0.000 0.835 11 D CB -0.204 40.591 40.800 -0.007 0.000 0.966 11 D HN 0.535 nan 8.370 nan 0.000 0.476 12 K N 0.339 120.729 120.400 -0.017 0.000 2.026 12 K HA -0.050 4.272 4.320 0.004 0.000 0.208 12 K C 2.326 178.912 176.600 -0.023 0.000 1.048 12 K CA 0.622 56.895 56.287 -0.023 0.000 0.929 12 K CB -0.142 32.341 32.500 -0.027 0.000 0.713 12 K HN 0.135 nan 8.250 nan 0.000 0.439 13 L N 1.369 122.575 121.223 -0.028 0.000 2.042 13 L HA -0.213 4.129 4.340 0.004 0.000 0.210 13 L C 2.719 179.588 176.870 -0.001 0.000 1.076 13 L CA 1.341 56.158 54.840 -0.037 0.000 0.749 13 L CB -0.484 41.530 42.059 -0.076 0.000 0.893 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 K N 0.255 120.664 120.400 0.014 0.000 2.032 14 K HA -0.210 4.113 4.320 0.004 0.000 0.209 14 K C 1.923 178.536 176.600 0.022 0.000 1.048 14 K CA 1.609 57.916 56.287 0.033 0.000 0.927 14 K CB -0.058 32.456 32.500 0.023 0.000 0.712 14 K HN 0.343 nan 8.250 nan 0.000 0.441 15 N N 0.822 119.526 118.700 0.005 0.000 2.142 15 N HA -0.120 4.622 4.740 0.004 0.000 0.186 15 N C 2.021 177.529 175.510 -0.003 0.000 1.023 15 N CA 1.154 54.203 53.050 -0.002 0.000 0.852 15 N CB -0.134 38.346 38.487 -0.012 0.000 0.998 15 N HN 0.235 nan 8.380 nan 0.000 0.424 16 I N 1.019 121.586 120.570 -0.005 0.000 2.179 16 I HA -0.237 3.935 4.170 0.004 0.000 0.242 16 I C 2.172 178.299 176.117 0.016 0.000 1.088 16 I CA 0.860 62.158 61.300 -0.004 0.000 1.357 16 I CB -0.209 37.782 38.000 -0.014 0.000 1.051 16 I HN 0.024 nan 8.210 nan 0.000 0.409 17 S N 0.200 115.924 115.700 0.040 0.000 2.370 17 S HA -0.156 4.317 4.470 0.004 0.000 0.226 17 S C 1.354 175.976 174.600 0.037 0.000 1.033 17 S CA 1.103 59.344 58.200 0.070 0.000 1.011 17 S CB -0.438 62.847 63.200 0.142 0.000 0.852 17 S HN 0.583 nan 8.310 nan 0.000 0.457 21 E N 1.502 121.705 120.200 0.005 0.000 2.153 21 E HA -0.234 4.118 4.350 0.004 0.000 0.194 21 E C 1.653 178.256 176.600 0.005 0.000 0.988 21 E CA 1.898 58.298 56.400 -0.000 0.000 0.811 21 E CB 0.181 29.880 29.700 -0.003 0.000 0.746 21 E HN 0.437 nan 8.360 nan 0.000 0.466 22 E N -0.208 119.999 120.200 0.012 0.000 2.058 22 E HA -0.186 4.166 4.350 0.004 0.000 0.194 22 E C 2.031 178.649 176.600 0.029 0.000 0.997 22 E CA 1.573 57.986 56.400 0.022 0.000 0.801 22 E CB -0.174 29.542 29.700 0.027 0.000 0.746 22 E HN 0.364 nan 8.360 nan 0.000 0.450 23 I N 0.335 120.918 120.570 0.022 0.000 2.226 23 I HA -0.247 3.926 4.170 0.004 0.000 0.245 23 I C 2.364 178.488 176.117 0.012 0.000 1.100 23 I CA 0.562 61.872 61.300 0.017 0.000 1.374 23 I CB -0.194 37.805 38.000 -0.001 0.000 1.057 23 I HN 0.068 nan 8.210 nan 0.000 0.413 24 V N 0.894 120.810 119.914 0.003 0.000 2.332 24 V HA -0.283 3.840 4.120 0.004 0.000 0.248 24 V C 2.031 178.127 176.094 0.003 0.000 1.055 24 V CA 1.971 64.268 62.300 -0.004 0.000 1.038 24 V CB -0.635 31.179 31.823 -0.015 0.000 0.651 24 V HN 0.471 nan 8.190 nan 0.000 0.450 25 E N -0.565 119.639 120.200 0.008 0.000 2.489 25 E HA -0.022 4.330 4.350 0.004 0.000 0.193 25 E C 0.360 176.973 176.600 0.022 0.000 1.057 25 E CA -0.145 56.261 56.400 0.011 0.000 0.866 25 E CB 0.075 29.780 29.700 0.008 0.000 0.916 25 E HN 0.456 nan 8.360 nan 0.000 0.500 26 D N 1.299 121.720 120.400 0.035 0.000 2.365 26 D HA -0.020 4.623 4.640 0.004 0.000 0.237 26 D C 1.105 177.438 176.300 0.055 0.000 1.190 26 D CA 0.030 54.065 54.000 0.059 0.000 0.867 26 D CB 1.177 42.039 40.800 0.103 0.000 1.050 26 D HN 0.012 nan 8.370 nan 0.000 0.491 27 T N -0.474 114.106 114.554 0.042 0.000 3.072 27 T HA -0.140 4.212 4.350 0.004 0.000 0.266 27 T C 1.532 176.258 174.700 0.043 0.000 1.127 27 T CA 1.177 63.296 62.100 0.033 0.000 1.107 27 T CB -0.383 68.498 68.868 0.020 0.000 0.910 27 T HN 0.383 nan 8.240 nan 0.000 0.513 28 T N -0.237 114.358 114.554 0.068 0.000 3.148 28 T HA 0.314 4.666 4.350 0.004 0.000 0.253 28 T C 0.411 175.176 174.700 0.108 0.000 1.134 28 T CA -0.411 61.741 62.100 0.086 0.000 1.051 28 T CB -0.485 68.443 68.868 0.100 0.000 0.959 28 T HN 0.254 nan 8.240 nan 0.000 0.525 29 V N 2.661 122.623 119.914 0.081 0.000 2.435 29 V HA 0.413 4.535 4.120 0.004 0.000 0.290 29 V C -2.353 173.757 176.094 0.028 0.000 1.030 29 V CA -2.584 59.745 62.300 0.048 0.000 0.881 29 V CB 1.426 33.263 31.823 0.023 0.000 0.983 29 V HN 0.124 nan 8.190 nan 0.000 0.445 30 P HA 0.081 nan 4.420 nan 0.000 0.263 30 P C 0.781 178.087 177.300 0.010 0.000 1.175 30 P CA 0.255 63.364 63.100 0.014 0.000 0.761 30 P CB 0.454 32.161 31.700 0.011 0.000 0.794 31 R N 2.804 123.310 120.500 0.009 0.000 2.127 31 R HA -0.173 4.170 4.340 0.004 0.000 0.238 31 R C 1.884 178.186 176.300 0.003 0.000 1.134 31 R CA 1.634 57.737 56.100 0.005 0.000 0.975 31 R CB -0.567 29.736 30.300 0.005 0.000 0.865 31 R HN 0.642 nan 8.270 nan 0.000 0.447 32 N N 1.194 119.898 118.700 0.007 0.000 2.309 32 N HA -0.161 4.582 4.740 0.004 0.000 0.182 32 N C 1.609 177.124 175.510 0.009 0.000 1.018 32 N CA 1.336 54.392 53.050 0.010 0.000 0.876 32 N CB -0.204 38.292 38.487 0.015 0.000 0.972 32 N HN 0.281 nan 8.380 nan 0.000 0.434 33 I N 0.595 121.169 120.570 0.006 0.000 2.400 33 I HA -0.034 4.139 4.170 0.004 0.000 0.248 33 I C 2.606 178.720 176.117 -0.005 0.000 1.109 33 I CA 0.363 61.665 61.300 0.004 0.000 1.425 33 I CB -0.091 37.907 38.000 -0.003 0.000 1.094 33 I HN -0.030 nan 8.210 nan 0.000 0.425 34 R N 1.030 121.526 120.500 -0.007 0.000 2.091 34 R HA -0.174 4.169 4.340 0.004 0.000 0.238 34 R C 2.420 178.705 176.300 -0.025 0.000 1.136 34 R CA 1.659 57.752 56.100 -0.011 0.000 0.959 34 R CB -0.590 29.707 30.300 -0.004 0.000 0.856 34 R HN 0.367 nan 8.270 nan 0.000 0.437 35 A N 1.233 124.038 122.820 -0.025 0.000 1.898 35 A HA -0.068 4.255 4.320 0.004 0.000 0.216 35 A C 2.395 179.933 177.584 -0.077 0.000 1.181 35 A CA 1.519 53.530 52.037 -0.044 0.000 0.620 35 A CB -0.631 18.352 19.000 -0.028 0.000 0.819 35 A HN 0.395 nan 8.150 nan 0.000 0.442 36 A N -0.099 122.694 122.820 -0.044 0.000 1.940 36 A HA 0.128 4.450 4.320 0.004 0.000 0.219 36 A C 2.436 179.971 177.584 -0.083 0.000 1.176 36 A CA 2.080 54.091 52.037 -0.043 0.000 0.631 36 A CB -0.884 18.143 19.000 0.044 0.000 0.814 36 A HN 1.066 nan 8.150 nan 0.000 0.446 37 A N -0.813 121.978 122.820 -0.050 0.000 2.014 37 A HA -0.076 4.246 4.320 0.004 0.000 0.218 37 A C 1.808 179.350 177.584 -0.071 0.000 1.163 37 A CA 1.846 53.858 52.037 -0.041 0.000 0.652 37 A CB -0.416 18.573 19.000 -0.019 0.000 0.808 37 A HN 0.465 nan 8.150 nan 0.000 0.449 38 D N -0.161 120.182 120.400 -0.095 0.000 2.162 38 D HA -0.083 4.559 4.640 0.004 0.000 0.203 38 D C 1.671 177.865 176.300 -0.176 0.000 0.967 38 D CA 0.886 54.824 54.000 -0.104 0.000 0.840 38 D CB -0.121 40.629 40.800 -0.084 0.000 0.972 38 D HN 0.296 nan 8.370 nan 0.000 0.482 39 N N 0.427 118.940 118.700 -0.312 0.000 2.104 39 N HA -0.141 4.601 4.740 0.004 0.000 0.190 39 N C 1.656 176.791 175.510 -0.626 0.000 1.024 39 N CA 1.413 54.081 53.050 -0.636 0.000 0.853 39 N CB -0.526 37.288 38.487 -1.121 0.000 1.008 39 N HN 0.201 nan 8.380 nan 0.000 0.424 40 A N 1.139 123.731 122.820 -0.380 0.000 1.902 40 A HA -0.149 4.173 4.320 0.004 0.000 0.217 40 A C 2.185 179.768 177.584 -0.001 0.000 1.181 40 A CA 1.501 53.505 52.037 -0.056 0.000 0.623 40 A CB -0.482 18.541 19.000 0.038 0.000 0.818 40 A HN 0.286 nan 8.150 nan 0.000 0.443 41 K N -0.369 120.020 120.400 -0.018 0.000 2.057 41 K HA -0.178 4.144 4.320 0.004 0.000 0.207 41 K C 1.586 178.264 176.600 0.131 0.000 1.049 41 K CA 1.604 57.924 56.287 0.055 0.000 0.931 41 K CB -0.198 32.315 32.500 0.022 0.000 0.714 41 K HN 0.442 nan 8.250 nan 0.000 0.440 42 N N 0.670 119.391 118.700 0.035 0.000 2.270 42 N HA -0.104 4.638 4.740 0.004 0.000 0.181 42 N C 1.640 177.214 175.510 0.107 0.000 1.016 42 N CA 1.066 54.155 53.050 0.065 0.000 0.870 42 N CB -0.235 38.240 38.487 -0.021 0.000 0.979 42 N HN 0.259 nan 8.380 nan 0.000 0.431 43 A N 1.473 124.340 122.820 0.078 0.000 1.940 43 A HA -0.090 4.233 4.320 0.004 0.000 0.219 43 A C 2.271 179.902 177.584 0.078 0.000 1.176 43 A CA 0.949 53.059 52.037 0.122 0.000 0.631 43 A CB -0.734 18.397 19.000 0.218 0.000 0.814 43 A HN 0.231 nan 8.150 nan 0.000 0.446 44 L N -1.662 119.592 121.223 0.051 0.000 2.275 44 L HA -0.136 4.207 4.340 0.004 0.000 0.215 44 L C 1.405 178.114 176.870 -0.267 0.000 1.119 44 L CA 0.997 55.774 54.840 -0.105 0.000 0.790 44 L CB -0.392 41.560 42.059 -0.178 0.000 0.919 44 L HN 0.514 nan 8.230 nan 0.000 0.443 45 H N -2.317 116.758 119.070 0.010 0.000 2.505 45 H HA 0.129 4.688 4.556 0.004 0.000 0.286 45 H C 0.282 175.615 175.328 0.010 0.000 1.072 45 H CA -0.376 55.675 56.048 0.006 0.000 1.141 45 H CB -0.085 29.677 29.762 -0.001 0.000 1.550 45 H HN 0.020 nan 8.280 nan 0.000 0.547 46 N N 1.779 120.528 118.700 0.082 0.000 2.549 46 N HA -0.046 4.697 4.740 0.004 0.000 0.267 46 N C 0.398 175.930 175.510 0.036 0.000 1.182 46 N CA 0.179 53.266 53.050 0.061 0.000 1.019 46 N CB 0.258 38.780 38.487 0.059 0.000 1.380 46 N HN 0.408 nan 8.380 nan 0.000 0.505 47 E N 1.130 121.353 120.200 0.039 0.000 2.516 47 E HA -0.136 4.216 4.350 0.004 0.000 0.199 47 E C 0.785 177.396 176.600 0.017 0.000 1.069 47 E CA 0.189 56.603 56.400 0.024 0.000 0.876 47 E CB 0.289 30.006 29.700 0.029 0.000 0.843 47 E HN 0.699 nan 8.360 nan 0.000 0.530 48 E N 0.848 121.060 120.200 0.020 0.000 2.150 48 E HA -0.134 4.219 4.350 0.004 0.000 0.193 48 E C 0.267 176.874 176.600 0.012 0.000 0.985 48 E CA 0.737 57.147 56.400 0.016 0.000 0.814 48 E CB 0.339 30.052 29.700 0.020 0.000 0.752 48 E HN 0.266 nan 8.360 nan 0.000 0.466 49 Q N 0.247 120.054 119.800 0.011 0.000 2.248 49 Q HA 0.279 4.622 4.340 0.004 0.000 0.263 49 Q C -0.809 175.191 176.000 -0.001 0.000 1.007 49 Q CA -0.620 55.187 55.803 0.006 0.000 0.877 49 Q CB 1.926 30.670 28.738 0.009 0.000 1.315 49 Q HN 0.061 nan 8.270 nan 0.000 0.454 50 E N 0.769 120.967 120.200 -0.003 0.000 2.371 50 E HA 0.045 4.397 4.350 0.004 0.000 0.257 50 E C 0.614 177.207 176.600 -0.012 0.000 1.134 50 E CA -0.235 56.160 56.400 -0.008 0.000 0.919 50 E CB 0.791 30.487 29.700 -0.007 0.000 1.025 50 E HN 0.471 nan 8.360 nan 0.000 0.438 51 L N 1.111 122.323 121.223 -0.018 0.000 2.042 51 L HA -0.231 4.112 4.340 0.004 0.000 0.210 51 L C 2.068 178.927 176.870 -0.019 0.000 1.076 51 L CA 0.796 55.621 54.840 -0.025 0.000 0.749 51 L CB -0.196 41.846 42.059 -0.028 0.000 0.893 51 L HN 0.637 nan 8.230 nan 0.000 0.432 52 I N -0.753 119.809 120.570 -0.014 0.000 2.163 52 I HA -0.253 3.920 4.170 0.004 0.000 0.243 52 I C 2.546 178.658 176.117 -0.008 0.000 1.085 52 I CA 1.393 62.687 61.300 -0.011 0.000 1.347 52 I CB -1.289 36.706 38.000 -0.009 0.000 1.044 52 I HN 0.069 nan 8.210 nan 0.000 0.408 53 V N 0.962 120.872 119.914 -0.007 0.000 2.358 53 V HA -0.214 3.909 4.120 0.004 0.000 0.246 53 V C 2.676 178.771 176.094 0.002 0.000 1.047 53 V CA 1.521 63.819 62.300 -0.004 0.000 1.035 53 V CB -0.727 31.094 31.823 -0.003 0.000 0.658 53 V HN 0.360 nan 8.190 nan 0.000 0.452 54 R N 0.098 120.598 120.500 0.001 0.000 2.081 54 R HA -0.114 4.228 4.340 0.004 0.000 0.235 54 R C 2.592 178.900 176.300 0.013 0.000 1.131 54 R CA 1.657 57.762 56.100 0.009 0.000 0.960 54 R CB -0.520 29.773 30.300 -0.013 0.000 0.856 54 R HN 0.464 nan 8.270 nan 0.000 0.436 55 S N 0.982 116.681 115.700 -0.002 0.000 2.356 55 S HA -0.165 4.307 4.470 0.004 0.000 0.223 55 S C 2.150 176.758 174.600 0.014 0.000 1.032 55 S CA 1.335 59.536 58.200 0.001 0.000 1.005 55 S CB -0.261 62.933 63.200 -0.010 0.000 0.867 55 S HN 0.488 nan 8.310 nan 0.000 0.449 56 A N 1.373 124.196 122.820 0.006 0.000 1.902 56 A HA -0.122 4.201 4.320 0.004 0.000 0.217 56 A C 2.333 179.917 177.584 -0.000 0.000 1.181 56 A CA 2.072 54.110 52.037 0.002 0.000 0.623 56 A CB -1.374 17.622 19.000 -0.007 0.000 0.818 56 A HN 0.493 nan 8.150 nan 0.000 0.443 57 T N 0.374 114.932 114.554 0.008 0.000 2.746 57 T HA -0.037 4.315 4.350 0.004 0.000 0.267 57 T C 2.216 176.972 174.700 0.093 0.000 1.039 57 T CA 1.634 63.736 62.100 0.002 0.000 1.142 57 T CB -0.465 68.430 68.868 0.044 0.000 0.866 57 T HN 0.603 nan 8.240 nan 0.000 0.444 58 A N 1.077 123.982 122.820 0.142 0.000 1.902 58 A HA 0.003 4.325 4.320 0.004 0.000 0.217 58 A C 2.300 179.971 177.584 0.146 0.000 1.181 58 A CA 1.141 53.294 52.037 0.194 0.000 0.623 58 A CB -0.787 18.276 19.000 0.106 0.000 0.818 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 I N -0.884 119.731 120.570 0.075 0.000 2.226 59 I HA -0.308 3.864 4.170 0.004 0.000 0.245 59 I C 2.778 178.923 176.117 0.047 0.000 1.100 59 I CA 1.848 63.181 61.300 0.054 0.000 1.374 59 I CB -0.281 37.737 38.000 0.030 0.000 1.057 59 I HN 0.428 nan 8.210 nan 0.000 0.413 60 Q N 0.319 120.122 119.800 0.005 0.000 2.061 60 Q HA -0.245 4.097 4.340 0.004 0.000 0.204 60 Q C 2.122 178.090 176.000 -0.053 0.000 0.984 60 Q CA 2.013 57.779 55.803 -0.061 0.000 0.846 60 Q CB -0.340 28.306 28.738 -0.153 0.000 0.902 60 Q HN 0.437 nan 8.270 nan 0.000 0.421 61 Y N 0.001 120.307 120.300 0.010 0.000 2.151 61 Y HA -0.254 4.299 4.550 0.004 0.000 0.284 61 Y C 1.944 177.851 175.900 0.011 0.000 1.166 61 Y CA 1.537 59.643 58.100 0.010 0.000 1.163 61 Y CB -0.265 38.201 38.460 0.011 0.000 0.974 61 Y HN 0.148 nan 8.280 nan 0.000 0.511 62 L N -0.934 120.394 121.223 0.176 0.000 2.131 62 L HA -0.167 4.175 4.340 0.004 0.000 0.206 62 L C 1.890 178.805 176.870 0.074 0.000 1.087 62 L CA 1.085 55.990 54.840 0.108 0.000 0.767 62 L CB -0.442 41.670 42.059 0.088 0.000 0.917 62 L HN 0.091 nan 8.230 nan 0.000 0.441 63 D N 0.110 120.546 120.400 0.059 0.000 2.144 63 D HA -0.166 4.476 4.640 0.004 0.000 0.200 63 D C 1.728 178.045 176.300 0.029 0.000 0.978 63 D CA 1.086 55.109 54.000 0.039 0.000 0.833 63 D CB -0.141 40.674 40.800 0.024 0.000 0.961 63 D HN 0.227 nan 8.370 nan 0.000 0.470 64 D N -0.126 120.289 120.400 0.026 0.000 2.144 64 D HA -0.098 4.544 4.640 0.004 0.000 0.199 64 D C 1.847 178.168 176.300 0.035 0.000 0.984 64 D CA 0.364 54.376 54.000 0.021 0.000 0.834 64 D CB -0.073 40.733 40.800 0.011 0.000 0.955 64 D HN 0.186 nan 8.370 nan 0.000 0.465 65 I N 0.215 120.816 120.570 0.052 0.000 3.419 65 I HA -0.094 4.079 4.170 0.004 0.000 0.286 65 I C 1.867 178.002 176.117 0.030 0.000 1.268 65 I CA 0.342 61.669 61.300 0.045 0.000 1.414 65 I CB -0.069 37.965 38.000 0.058 0.000 1.074 65 I HN -0.099 nan 8.210 nan 0.000 0.457 66 S N -0.567 115.151 115.700 0.030 0.000 2.447 66 S HA -0.134 4.338 4.470 0.004 0.000 0.233 66 S C 1.816 176.424 174.600 0.012 0.000 1.006 66 S CA 1.023 59.236 58.200 0.022 0.000 0.957 66 S CB -0.288 62.929 63.200 0.029 0.000 0.773 66 S HN 0.442 nan 8.310 nan 0.000 0.507 67 E N 1.711 121.918 120.200 0.012 0.000 2.489 67 E HA 0.166 4.518 4.350 0.004 0.000 0.193 67 E C -0.117 176.486 176.600 0.006 0.000 1.057 67 E CA -0.139 56.265 56.400 0.006 0.000 0.866 67 E CB -0.144 29.559 29.700 0.005 0.000 0.916 67 E HN 0.523 nan 8.360 nan 0.000 0.500 68 D N 0.706 121.111 120.400 0.009 0.000 2.401 68 D HA -0.028 4.615 4.640 0.004 0.000 0.254 68 D C -1.377 174.925 176.300 0.004 0.000 1.192 68 D CA -1.121 52.884 54.000 0.008 0.000 0.885 68 D CB 1.289 42.095 40.800 0.010 0.000 1.147 68 D HN 0.127 nan 8.370 nan 0.000 0.478 69 P HA -0.040 nan 4.420 nan 0.000 0.229 69 P C 0.208 177.510 177.300 0.004 0.000 1.160 69 P CA 0.307 63.408 63.100 0.002 0.000 0.777 69 P CB 0.573 32.275 31.700 0.003 0.000 0.814 73 I N 0.591 121.195 120.570 0.057 0.000 2.151 73 I HA -0.315 3.857 4.170 0.004 0.000 0.243 73 I C 2.504 178.656 176.117 0.057 0.000 1.080 73 I CA 1.796 63.127 61.300 0.052 0.000 1.339 73 I CB -0.402 37.639 38.000 0.068 0.000 1.039 73 I HN 0.666 nan 8.210 nan 0.000 0.409 74 H N 0.607 119.696 119.070 0.031 0.000 2.352 74 H HA -0.128 4.429 4.556 0.001 0.000 0.299 74 H C 1.979 177.336 175.328 0.049 0.000 1.097 74 H CA 2.042 58.114 56.048 0.040 0.000 1.311 74 H CB -1.321 28.460 29.762 0.031 0.000 1.377 74 H HN 0.245 nan 8.280 nan 0.000 0.504 75 T N 1.330 115.489 114.554 -0.659 0.000 2.746 75 T HA -0.122 4.230 4.350 0.004 0.000 0.267 75 T C 2.141 176.771 174.700 -0.118 0.000 1.039 75 T CA 1.442 63.305 62.100 -0.395 0.000 1.142 75 T CB -0.186 68.433 68.868 -0.415 0.000 0.866 75 T HN 0.359 nan 8.240 nan 0.000 0.444 76 R N 0.579 121.035 120.500 -0.073 0.000 2.091 76 R HA -0.136 4.206 4.340 0.004 0.000 0.238 76 R C 2.407 178.761 176.300 0.091 0.000 1.136 76 R CA 1.773 57.878 56.100 0.008 0.000 0.959 76 R CB -0.535 29.764 30.300 -0.002 0.000 0.856 76 R HN 0.290 nan 8.270 nan 0.000 0.437 77 T N 0.694 115.313 114.554 0.108 0.000 2.777 77 T HA -0.140 4.212 4.350 0.004 0.000 0.266 77 T C 1.718 176.545 174.700 0.210 0.000 1.040 77 T CA 1.411 63.646 62.100 0.226 0.000 1.141 77 T CB -0.093 68.893 68.868 0.197 0.000 0.868 77 T HN 0.411 nan 8.240 nan 0.000 0.444 78 Q N 0.157 120.020 119.800 0.105 0.000 2.084 78 Q HA -0.014 4.329 4.340 0.004 0.000 0.202 78 Q C 2.310 178.343 176.000 0.055 0.000 0.978 78 Q CA 1.293 57.133 55.803 0.061 0.000 0.844 78 Q CB -0.320 28.437 28.738 0.031 0.000 0.898 78 Q HN 0.506 nan 8.270 nan 0.000 0.426 79 I N -0.645 119.968 120.570 0.071 0.000 2.315 79 I HA -0.244 3.928 4.170 0.004 0.000 0.248 79 I C 2.110 178.304 176.117 0.129 0.000 1.117 79 I CA 0.887 62.233 61.300 0.076 0.000 1.404 79 I CB -0.298 37.741 38.000 0.064 0.000 1.071 79 I HN 0.398 nan 8.210 nan 0.000 0.419 80 W N 2.046 123.343 121.300 -0.005 0.000 2.335 80 W HA -0.167 4.495 4.660 0.003 0.000 0.311 80 W C 2.322 178.843 176.519 0.003 0.000 1.213 80 W CA 1.715 59.060 57.345 -0.000 0.000 1.274 80 W CB -0.956 28.504 29.460 -0.000 0.000 1.148 80 W HN 0.070 nan 8.180 nan 0.000 0.498 81 G N 0.691 109.350 108.800 -0.234 0.000 2.418 81 G HA2 -0.271 3.691 3.960 0.004 0.000 0.217 81 G HA3 -0.271 3.691 3.960 0.004 0.000 0.217 81 G C 1.598 176.365 174.900 -0.222 0.000 1.158 81 G CA 1.505 46.376 45.100 -0.382 0.000 0.771 81 G HN 0.369 nan 8.290 nan 0.000 0.545 82 I N 0.287 120.797 120.570 -0.100 0.000 2.179 82 I HA -0.150 4.023 4.170 0.004 0.000 0.242 82 I C 2.776 178.863 176.117 -0.050 0.000 1.088 82 I CA 0.469 61.735 61.300 -0.057 0.000 1.357 82 I CB -0.291 37.701 38.000 -0.014 0.000 1.051 82 I HN 0.022 nan 8.210 nan 0.000 0.409 83 V N 0.217 120.114 119.914 -0.027 0.000 2.295 83 V HA -0.280 3.842 4.120 0.004 0.000 0.246 83 V C 2.556 178.627 176.094 -0.039 0.000 1.049 83 V CA 2.208 64.508 62.300 -0.000 0.000 1.024 83 V CB -0.614 31.246 31.823 0.062 0.000 0.648 83 V HN 0.386 nan 8.190 nan 0.000 0.447 84 S N -0.328 115.300 115.700 -0.121 0.000 2.365 84 S HA -0.282 4.190 4.470 0.004 0.000 0.225 84 S C 1.911 176.441 174.600 -0.117 0.000 1.039 84 S CA 2.001 60.106 58.200 -0.158 0.000 1.033 84 S CB -0.340 62.633 63.200 -0.377 0.000 0.887 84 S HN 0.718 nan 8.310 nan 0.000 0.447 85 E N 0.818 120.943 120.200 -0.126 0.000 2.072 85 E HA -0.047 4.305 4.350 0.004 0.000 0.191 85 E C 2.101 178.668 176.600 -0.055 0.000 0.985 85 E CA 0.772 57.119 56.400 -0.088 0.000 0.801 85 E CB -0.298 29.349 29.700 -0.088 0.000 0.750 85 E HN 0.375 nan 8.360 nan 0.000 0.452 86 L N 1.173 122.370 121.223 -0.043 0.000 2.079 86 L HA -0.232 4.110 4.340 0.004 0.000 0.210 86 L C 2.201 179.059 176.870 -0.020 0.000 1.081 86 L CA 1.275 56.100 54.840 -0.024 0.000 0.752 86 L CB -0.300 41.754 42.059 -0.008 0.000 0.896 86 L HN 0.155 nan 8.230 nan 0.000 0.433 87 E N -0.865 119.323 120.200 -0.020 0.000 2.268 87 E HA -0.176 4.176 4.350 0.004 0.000 0.195 87 E C 1.965 178.556 176.600 -0.015 0.000 0.995 87 E CA 1.530 57.923 56.400 -0.011 0.000 0.836 87 E CB -0.044 29.655 29.700 -0.002 0.000 0.763 87 E HN 0.588 nan 8.360 nan 0.000 0.491 88 T N -0.908 113.632 114.554 -0.025 0.000 3.113 88 T HA 0.038 4.390 4.350 0.004 0.000 0.256 88 T C 0.904 175.591 174.700 -0.022 0.000 1.131 88 T CA -0.169 61.917 62.100 -0.024 0.000 1.074 88 T CB -0.010 68.839 68.868 -0.032 0.000 0.944 88 T HN -0.121 nan 8.240 nan 0.000 0.516 89 I N 3.942 124.498 120.570 -0.023 0.000 2.460 89 I HA 0.334 4.506 4.170 0.004 0.000 0.297 89 I C 0.444 176.550 176.117 -0.018 0.000 1.139 89 I CA 0.137 61.424 61.300 -0.023 0.000 1.340 89 I CB -1.228 36.755 38.000 -0.027 0.000 1.444 89 I HN 0.582 nan 8.210 nan 0.000 0.557 90 K N 0.000 120.390 120.400 -0.017 0.000 2.780 90 K HA 0.000 4.322 4.320 0.004 0.000 0.191 90 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 90 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543