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 2qow_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 3 L N 2.485 123.708 121.223 -0.000 0.000 2.343 3 L HA 0.703 5.043 4.340 0.000 0.000 0.275 3 L C 0.289 177.142 176.870 -0.027 0.000 1.056 3 L CA -0.019 54.812 54.840 -0.015 0.000 0.804 3 L CB 1.605 43.659 42.059 -0.009 0.000 1.203 3 L HN 0.744 nan 8.230 nan 0.000 0.440 4 S N 1.846 117.519 115.700 -0.045 0.000 2.498 4 S HA 0.062 4.532 4.470 0.000 0.000 0.281 4 S C 1.356 175.942 174.600 -0.023 0.000 1.265 4 S CA 0.074 58.251 58.200 -0.039 0.000 1.071 4 S CB 0.303 63.472 63.200 -0.052 0.000 0.894 4 S HN 0.908 nan 8.310 nan 0.000 0.491 5 T N 3.361 117.905 114.554 -0.017 0.000 2.564 5 T HA -0.350 4.000 4.350 0.000 0.000 0.264 5 T C 1.511 176.207 174.700 -0.006 0.000 1.100 5 T CA 2.096 64.191 62.100 -0.010 0.000 1.171 5 T CB -1.339 67.524 68.868 -0.008 0.000 0.863 5 T HN 0.921 nan 8.240 nan 0.000 0.430 6 E N 3.236 123.432 120.200 -0.007 0.000 2.049 6 E HA -0.100 4.250 4.350 0.000 0.000 0.198 6 E C 2.429 179.029 176.600 0.001 0.000 1.007 6 E CA 1.414 57.813 56.400 -0.003 0.000 0.809 6 E CB -1.193 28.504 29.700 -0.005 0.000 0.749 6 E HN 0.654 nan 8.360 nan 0.000 0.450 7 A N 0.827 123.643 122.820 -0.006 0.000 1.958 7 A HA -0.259 4.061 4.320 0.000 0.000 0.221 7 A C 2.352 179.942 177.584 0.010 0.000 1.178 7 A CA 2.342 54.378 52.037 -0.001 0.000 0.642 7 A CB -1.446 17.542 19.000 -0.020 0.000 0.816 7 A HN 0.422 nan 8.150 nan 0.000 0.453 8 T N 0.413 114.969 114.554 0.004 0.000 2.474 8 T HA -0.128 4.222 4.350 0.000 0.000 0.254 8 T C 2.257 176.970 174.700 0.022 0.000 1.191 8 T CA 2.299 64.403 62.100 0.008 0.000 1.231 8 T CB -0.866 68.004 68.868 0.003 0.000 0.865 8 T HN 0.715 nan 8.240 nan 0.000 0.398 9 A N 1.712 124.545 122.820 0.021 0.000 1.948 9 A HA -0.234 4.086 4.320 0.000 0.000 0.220 9 A C 2.094 179.702 177.584 0.041 0.000 1.177 9 A CA 2.668 54.723 52.037 0.029 0.000 0.636 9 A CB -0.796 18.216 19.000 0.020 0.000 0.815 9 A HN 0.560 nan 8.150 nan 0.000 0.449 10 K N 0.949 121.370 120.400 0.035 0.000 2.015 10 K HA -0.230 4.091 4.320 0.000 0.000 0.220 10 K C 1.556 178.200 176.600 0.074 0.000 1.055 10 K CA 2.519 58.831 56.287 0.041 0.000 0.951 10 K CB -0.933 31.585 32.500 0.030 0.000 0.725 10 K HN 0.708 nan 8.250 nan 0.000 0.449 11 I N -1.158 119.471 120.570 0.098 0.000 2.756 11 I HA -0.057 4.113 4.170 0.000 0.000 0.262 11 I C 1.533 177.809 176.117 0.265 0.000 1.225 11 I CA 0.964 62.379 61.300 0.191 0.000 1.472 11 I CB -0.284 37.807 38.000 0.152 0.000 1.094 11 I HN 0.012 nan 8.210 nan 0.000 0.454 12 V N 0.406 120.414 119.914 0.156 0.000 2.548 12 V HA -0.131 3.989 4.120 0.000 0.000 0.249 12 V C 2.205 178.386 176.094 0.145 0.000 1.055 12 V CA 1.838 64.230 62.300 0.152 0.000 1.065 12 V CB -0.973 30.898 31.823 0.081 0.000 0.681 12 V HN 0.545 nan 8.190 nan 0.000 0.462 13 S N 0.077 115.834 115.700 0.096 0.000 2.786 13 S HA 0.022 4.492 4.470 0.000 0.000 0.223 13 S C 1.299 175.904 174.600 0.008 0.000 0.956 13 S CA 0.375 58.603 58.200 0.047 0.000 0.961 13 S CB -0.326 62.890 63.200 0.026 0.000 0.784 13 S HN 0.776 nan 8.310 nan 0.000 0.519 14 E N -0.941 119.272 120.200 0.022 0.000 2.474 14 E HA 0.185 4.535 4.350 0.000 0.000 0.215 14 E C 0.271 176.561 176.600 -0.517 0.000 0.867 14 E CA 0.256 56.507 56.400 -0.248 0.000 1.135 14 E CB 0.272 29.783 29.700 -0.315 0.000 1.147 14 E HN 0.493 nan 8.360 nan 0.000 0.534 15 F N 0.976 120.936 119.950 0.016 0.000 2.577 15 F HA 0.265 4.792 4.527 0.000 0.000 0.282 15 F C 1.548 177.361 175.800 0.022 0.000 0.957 15 F CA -0.209 57.804 58.000 0.021 0.000 1.168 15 F CB -0.410 38.606 39.000 0.027 0.000 0.958 15 F HN -0.103 nan 8.300 nan 0.000 0.702 16 G N 2.326 111.263 108.800 0.229 0.000 2.163 16 G HA2 -0.079 3.881 3.960 0.000 0.000 0.239 16 G HA3 -0.079 3.881 3.960 0.000 0.000 0.239 16 G C 0.923 175.876 174.900 0.087 0.000 1.148 16 G CA -0.273 44.905 45.100 0.130 0.000 0.880 16 G HN 0.065 nan 8.290 nan 0.000 0.466 17 R N 1.878 122.422 120.500 0.074 0.000 2.174 17 R HA -0.163 4.177 4.340 0.000 0.000 0.253 17 R C 1.016 177.339 176.300 0.037 0.000 1.165 17 R CA 2.139 58.270 56.100 0.053 0.000 0.984 17 R CB -0.432 29.897 30.300 0.047 0.000 0.873 17 R HN 0.923 nan 8.270 nan 0.000 0.456 18 D N -2.762 117.660 120.400 0.037 0.000 4.725 18 D HA 0.361 5.001 4.640 0.000 0.000 0.263 18 D C -1.240 175.076 176.300 0.026 0.000 1.787 18 D CA -0.339 53.676 54.000 0.025 0.000 1.071 18 D CB 0.013 40.826 40.800 0.021 0.000 1.722 18 D HN 0.017 nan 8.370 nan 0.000 0.635 19 A N -0.534 122.300 122.820 0.022 0.000 2.318 19 A HA 0.705 5.025 4.320 0.000 0.000 0.317 19 A C -0.389 177.209 177.584 0.022 0.000 1.159 19 A CA -0.034 52.016 52.037 0.022 0.000 0.799 19 A CB 0.364 19.372 19.000 0.015 0.000 1.194 19 A HN 0.832 nan 8.150 nan 0.000 0.479 20 N N 1.780 120.496 118.700 0.025 0.000 2.765 20 N HA -0.132 4.608 4.740 0.000 0.000 0.254 20 N C -1.071 174.454 175.510 0.024 0.000 1.094 20 N CA 1.168 54.231 53.050 0.023 0.000 0.680 20 N CB -0.654 37.843 38.487 0.017 0.000 0.902 20 N HN 0.851 nan 8.380 nan 0.000 0.557 21 D N -0.788 119.631 120.400 0.032 0.000 2.527 21 D HA 0.170 4.810 4.640 0.000 0.000 0.242 21 D C 0.882 177.204 176.300 0.036 0.000 1.285 21 D CA 0.072 54.092 54.000 0.032 0.000 0.886 21 D CB 0.022 40.844 40.800 0.037 0.000 1.402 21 D HN 0.237 nan 8.370 nan 0.000 0.528 22 T N -1.867 112.703 114.554 0.026 0.000 2.896 22 T HA 0.051 4.401 4.350 0.000 0.000 0.263 22 T C 2.094 176.803 174.700 0.014 0.000 1.050 22 T CA 1.203 63.316 62.100 0.021 0.000 1.140 22 T CB -0.433 68.442 68.868 0.012 0.000 0.877 22 T HN 0.293 nan 8.240 nan 0.000 0.457 23 G N 1.361 110.168 108.800 0.012 0.000 2.527 23 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 23 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 23 G C 0.769 175.679 174.900 0.016 0.000 1.117 23 G CA 0.489 45.593 45.100 0.006 0.000 0.759 23 G HN 0.630 nan 8.290 nan 0.000 0.556 24 S N 0.251 115.969 115.700 0.031 0.000 2.544 24 S HA 0.153 4.623 4.470 0.000 0.000 0.290 24 S C 1.932 176.562 174.600 0.050 0.000 1.276 24 S CA 0.501 58.731 58.200 0.050 0.000 1.075 24 S CB 0.362 63.601 63.200 0.064 0.000 0.849 24 S HN 0.356 nan 8.310 nan 0.000 0.494 25 T N 5.615 120.213 114.554 0.074 0.000 2.469 25 T HA -0.237 4.113 4.350 0.000 0.000 0.254 25 T C 1.483 176.219 174.700 0.059 0.000 1.214 25 T CA 2.179 64.332 62.100 0.087 0.000 1.202 25 T CB -0.953 68.013 68.868 0.164 0.000 0.864 25 T HN 0.841 nan 8.240 nan 0.000 0.408 26 E N 0.356 120.606 120.200 0.083 0.000 2.132 26 E HA -0.216 4.134 4.350 0.000 0.000 0.218 26 E C 2.284 178.876 176.600 -0.013 0.000 1.058 26 E CA 1.824 58.273 56.400 0.083 0.000 0.882 26 E CB -0.788 29.008 29.700 0.161 0.000 0.774 26 E HN 0.275 nan 8.360 nan 0.000 0.467 27 V N 1.095 121.018 119.914 0.015 0.000 2.219 27 V HA -0.375 3.745 4.120 0.000 0.000 0.248 27 V C 2.393 178.407 176.094 -0.135 0.000 1.053 27 V CA 2.308 64.569 62.300 -0.065 0.000 1.009 27 V CB -0.809 31.029 31.823 0.026 0.000 0.636 27 V HN 0.328 nan 8.190 nan 0.000 0.445 28 Q N -0.447 119.316 119.800 -0.062 0.000 2.065 28 Q HA -0.276 4.064 4.340 0.000 0.000 0.213 28 Q C 2.256 178.202 176.000 -0.091 0.000 1.012 28 Q CA 2.783 58.549 55.803 -0.062 0.000 0.876 28 Q CB -0.776 27.942 28.738 -0.034 0.000 0.954 28 Q HN 0.596 nan 8.270 nan 0.000 0.413 29 V N 1.137 120.999 119.914 -0.087 0.000 2.227 29 V HA -0.388 3.732 4.120 0.000 0.000 0.249 29 V C 2.364 178.369 176.094 -0.148 0.000 1.046 29 V CA 2.368 64.615 62.300 -0.088 0.000 1.015 29 V CB -1.434 30.355 31.823 -0.057 0.000 0.648 29 V HN 0.565 nan 8.190 nan 0.000 0.460 30 A N -0.300 122.345 122.820 -0.292 0.000 1.927 30 A HA -0.242 4.078 4.320 0.000 0.000 0.220 30 A C 2.253 179.684 177.584 -0.256 0.000 1.185 30 A CA 2.350 54.157 52.037 -0.384 0.000 0.639 30 A CB -0.731 17.670 19.000 -0.998 0.000 0.820 30 A HN 0.515 nan 8.150 nan 0.000 0.451 31 L N -0.688 120.392 121.223 -0.238 0.000 2.042 31 L HA -0.156 4.184 4.340 0.000 0.000 0.210 31 L C 2.225 179.054 176.870 -0.068 0.000 1.076 31 L CA 1.917 56.682 54.840 -0.124 0.000 0.749 31 L CB -0.742 41.262 42.059 -0.093 0.000 0.893 31 L HN 0.318 nan 8.230 nan 0.000 0.432 32 L N -0.397 120.789 121.223 -0.062 0.000 2.072 32 L HA -0.129 4.211 4.340 0.000 0.000 0.205 32 L C 2.620 179.484 176.870 -0.010 0.000 1.079 32 L CA 1.797 56.621 54.840 -0.026 0.000 0.752 32 L CB -1.761 40.284 42.059 -0.024 0.000 0.906 32 L HN 0.305 nan 8.230 nan 0.000 0.436 33 T N 0.386 114.925 114.554 -0.026 0.000 2.699 33 T HA -0.231 4.119 4.350 0.000 0.000 0.268 33 T C 2.043 176.757 174.700 0.023 0.000 1.036 33 T CA 1.424 63.523 62.100 -0.001 0.000 1.147 33 T CB -0.429 68.429 68.868 -0.017 0.000 0.862 33 T HN 0.386 nan 8.240 nan 0.000 0.446 34 A N 2.112 124.937 122.820 0.008 0.000 1.859 34 A HA -0.308 4.012 4.320 0.000 0.000 0.218 34 A C 2.346 179.977 177.584 0.078 0.000 1.209 34 A CA 2.286 54.342 52.037 0.032 0.000 0.639 34 A CB -1.080 17.924 19.000 0.007 0.000 0.835 34 A HN 0.626 nan 8.150 nan 0.000 0.450 35 Q N -0.614 119.227 119.800 0.069 0.000 2.197 35 Q HA -0.157 4.183 4.340 0.000 0.000 0.207 35 Q C 1.972 178.043 176.000 0.119 0.000 0.984 35 Q CA 1.551 57.420 55.803 0.110 0.000 0.869 35 Q CB -0.368 28.410 28.738 0.067 0.000 0.906 35 Q HN 0.672 nan 8.270 nan 0.000 0.426 36 I N 0.920 121.544 120.570 0.091 0.000 2.130 36 I HA -0.243 3.927 4.170 0.000 0.000 0.234 36 I C 1.948 178.129 176.117 0.105 0.000 1.067 36 I CA 1.310 62.666 61.300 0.094 0.000 1.339 36 I CB -1.426 36.612 38.000 0.064 0.000 1.073 36 I HN 0.340 nan 8.210 nan 0.000 0.405 37 N N -0.211 118.547 118.700 0.096 0.000 2.322 37 N HA -0.268 4.472 4.740 0.000 0.000 0.189 37 N C 1.930 177.520 175.510 0.135 0.000 1.012 37 N CA 1.009 54.118 53.050 0.099 0.000 0.880 37 N CB -0.079 38.458 38.487 0.084 0.000 0.967 37 N HN 0.524 nan 8.380 nan 0.000 0.439 38 H N -0.052 119.042 119.070 0.040 0.000 2.399 38 H HA 0.010 4.566 4.556 0.000 0.000 0.300 38 H C 1.789 177.132 175.328 0.025 0.000 1.048 38 H CA 0.247 56.310 56.048 0.024 0.000 1.370 38 H CB 0.206 29.969 29.762 0.003 0.000 1.428 38 H HN 0.051 nan 8.280 nan 0.000 0.534 39 L N 1.886 122.999 121.223 -0.183 0.000 2.447 39 L HA -0.181 4.159 4.340 0.000 0.000 0.225 39 L C 2.461 179.315 176.870 -0.027 0.000 1.148 39 L CA 0.935 55.640 54.840 -0.224 0.000 0.808 39 L CB -0.741 41.370 42.059 0.086 0.000 0.928 39 L HN 0.355 nan 8.230 nan 0.000 0.448 40 Q N -0.522 119.307 119.800 0.048 0.000 2.045 40 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 40 Q C 2.268 178.299 176.000 0.050 0.000 0.991 40 Q CA 1.806 57.674 55.803 0.107 0.000 0.851 40 Q CB -1.035 27.752 28.738 0.082 0.000 0.911 40 Q HN 0.529 nan 8.270 nan 0.000 0.418 41 G N 0.285 109.072 108.800 -0.022 0.000 2.545 41 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 41 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 41 G C 1.290 176.145 174.900 -0.076 0.000 1.218 41 G CA 1.533 46.621 45.100 -0.021 0.000 0.787 41 G HN 0.562 nan 8.290 nan 0.000 0.571 42 H N 0.205 119.065 119.070 -0.349 0.000 2.400 42 H HA -0.139 4.417 4.556 0.000 0.000 0.295 42 H C 2.064 177.037 175.328 -0.591 0.000 1.118 42 H CA 2.103 57.787 56.048 -0.608 0.000 1.256 42 H CB -0.436 28.797 29.762 -0.882 0.000 1.365 42 H HN 0.447 nan 8.280 nan 0.000 0.502 43 F N -0.786 118.997 119.950 -0.279 0.000 2.698 43 F HA 0.226 4.753 4.527 0.000 0.000 0.295 43 F C 2.656 178.410 175.800 -0.076 0.000 1.124 43 F CA 0.127 57.990 58.000 -0.227 0.000 1.426 43 F CB -0.076 38.864 39.000 -0.099 0.000 1.120 43 F HN 0.315 nan 8.300 nan 0.000 0.583 44 A N 0.066 122.957 122.820 0.118 0.000 1.948 44 A HA -0.166 4.154 4.320 0.000 0.000 0.220 44 A C 1.046 178.690 177.584 0.100 0.000 1.177 44 A CA 1.624 53.719 52.037 0.096 0.000 0.636 44 A CB -0.457 18.584 19.000 0.068 0.000 0.815 44 A HN 0.297 nan 8.150 nan 0.000 0.449 45 E N -4.114 116.182 120.200 0.160 0.000 2.568 45 E HA 0.521 4.871 4.350 0.000 0.000 0.242 45 E C 0.673 177.431 176.600 0.264 0.000 0.945 45 E CA -0.231 56.252 56.400 0.138 0.000 0.918 45 E CB 0.153 29.860 29.700 0.012 0.000 1.386 45 E HN 0.412 nan 8.360 nan 0.000 0.426 46 H N -0.214 118.802 119.070 -0.090 0.000 5.009 46 H HA -0.347 4.209 4.556 0.000 0.000 0.059 46 H C 0.841 176.127 175.328 -0.070 0.000 0.567 46 H CA 1.914 57.898 56.048 -0.107 0.000 0.993 46 H CB -1.254 28.377 29.762 -0.217 0.000 0.557 46 H HN 0.537 nan 8.280 nan 0.000 0.791 47 K N -1.928 118.552 120.400 0.132 0.000 10.859 47 K HA -0.359 3.961 4.320 0.000 0.000 0.526 47 K C 0.963 177.569 176.600 0.009 0.000 0.383 47 K CA 2.252 58.585 56.287 0.077 0.000 1.942 47 K CB -1.085 31.444 32.500 0.048 0.000 0.770 47 K HN 0.421 nan 8.250 nan 0.000 1.211 48 K N 1.660 122.013 120.400 -0.079 0.000 2.640 48 K HA -0.099 4.221 4.320 0.000 0.000 0.193 48 K C 0.663 176.892 176.600 -0.618 0.000 1.036 48 K CA 0.758 56.808 56.287 -0.395 0.000 0.962 48 K CB -0.189 32.159 32.500 -0.253 0.000 0.791 48 K HN 0.318 nan 8.250 nan 0.000 0.491 49 D N 1.384 121.684 120.400 -0.165 0.000 2.490 49 D HA -0.078 4.562 4.640 0.000 0.000 0.255 49 D C 1.003 177.369 176.300 0.110 0.000 1.248 49 D CA 0.085 54.093 54.000 0.013 0.000 0.887 49 D CB 0.012 40.924 40.800 0.187 0.000 0.978 49 D HN 0.223 nan 8.370 nan 0.000 0.491 50 H N 0.340 119.506 119.070 0.161 0.000 2.297 50 H HA -0.267 4.289 4.556 0.000 0.000 0.277 50 H C 1.592 176.993 175.328 0.121 0.000 1.141 50 H CA 2.009 58.121 56.048 0.107 0.000 1.159 50 H CB -0.975 28.851 29.762 0.105 0.000 1.378 50 H HN 0.501 nan 8.280 nan 0.000 0.482 51 H N 0.191 119.369 119.070 0.180 0.000 2.257 51 H HA -0.112 4.444 4.556 0.000 0.000 0.292 51 H C 2.699 178.110 175.328 0.139 0.000 1.075 51 H CA 1.918 58.042 56.048 0.128 0.000 1.212 51 H CB -0.599 29.225 29.762 0.103 0.000 1.354 51 H HN 0.229 nan 8.280 nan 0.000 0.497 52 S N 0.000 115.908 115.700 0.346 0.000 2.365 52 S HA -0.246 4.224 4.470 0.000 0.000 0.225 52 S C 2.159 177.010 174.600 0.419 0.000 1.039 52 S CA 1.521 59.944 58.200 0.373 0.000 1.033 52 S CB -0.258 63.220 63.200 0.464 0.000 0.887 52 S HN 0.261 nan 8.310 nan 0.000 0.447 53 R N 2.161 122.829 120.500 0.280 0.000 2.136 53 R HA -0.136 4.204 4.340 0.000 0.000 0.242 53 R C 2.312 178.519 176.300 -0.155 0.000 1.131 53 R CA 1.915 57.828 56.100 -0.312 0.000 0.937 53 R CB -0.745 29.406 30.300 -0.248 0.000 0.863 53 R HN 0.251 nan 8.270 nan 0.000 0.435 54 R N 0.008 120.488 120.500 -0.033 0.000 2.134 54 R HA -0.164 4.176 4.340 0.000 0.000 0.248 54 R C 2.024 178.322 176.300 -0.004 0.000 1.143 54 R CA 2.263 58.345 56.100 -0.030 0.000 0.957 54 R CB -1.282 29.004 30.300 -0.023 0.000 0.867 54 R HN 0.499 nan 8.270 nan 0.000 0.441 55 G N 1.636 110.469 108.800 0.055 0.000 2.491 55 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 55 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 55 G C 1.522 176.460 174.900 0.064 0.000 1.180 55 G CA 0.903 46.046 45.100 0.071 0.000 0.774 55 G HN 0.399 nan 8.290 nan 0.000 0.562 56 L N -0.166 121.113 121.223 0.094 0.000 2.089 56 L HA -0.092 4.248 4.340 0.000 0.000 0.213 56 L C 2.557 179.430 176.870 0.004 0.000 1.079 56 L CA 1.546 56.434 54.840 0.080 0.000 0.758 56 L CB -0.388 41.689 42.059 0.030 0.000 0.891 56 L HN 0.150 nan 8.230 nan 0.000 0.433 57 L N -0.658 120.542 121.223 -0.039 0.000 2.044 57 L HA -0.110 4.230 4.340 0.000 0.000 0.205 57 L C 2.714 179.573 176.870 -0.019 0.000 1.075 57 L CA 1.493 56.310 54.840 -0.039 0.000 0.747 57 L CB -1.194 40.831 42.059 -0.057 0.000 0.903 57 L HN 0.319 nan 8.230 nan 0.000 0.435 58 R N 0.324 120.817 120.500 -0.011 0.000 2.096 58 R HA -0.203 4.137 4.340 0.000 0.000 0.240 58 R C 2.131 178.428 176.300 -0.004 0.000 1.139 58 R CA 2.244 58.339 56.100 -0.008 0.000 0.952 58 R CB -0.308 29.991 30.300 -0.001 0.000 0.854 58 R HN 0.464 nan 8.270 nan 0.000 0.436 59 M N -0.930 118.674 119.600 0.006 0.000 2.077 59 M HA -0.087 4.393 4.480 0.000 0.000 0.261 59 M C 2.329 178.630 176.300 0.002 0.000 1.070 59 M CA 1.563 56.867 55.300 0.007 0.000 1.125 59 M CB -1.057 31.556 32.600 0.021 0.000 1.339 59 M HN -0.153 nan 8.290 nan 0.000 0.409 60 V N 2.405 122.323 119.914 0.006 0.000 2.252 60 V HA -0.295 3.825 4.120 0.000 0.000 0.249 60 V C 3.095 179.186 176.094 -0.005 0.000 1.056 60 V CA 2.720 65.022 62.300 0.003 0.000 1.022 60 V CB -1.158 30.666 31.823 0.001 0.000 0.641 60 V HN 0.780 nan 8.190 nan 0.000 0.445 61 S N -0.251 115.443 115.700 -0.010 0.000 2.387 61 S HA -0.380 4.090 4.470 0.000 0.000 0.230 61 S C 1.962 176.553 174.600 -0.016 0.000 1.035 61 S CA 2.110 60.301 58.200 -0.014 0.000 1.014 61 S CB -0.576 62.613 63.200 -0.018 0.000 0.836 61 S HN 0.676 nan 8.310 nan 0.000 0.466 62 Q N 1.295 121.085 119.800 -0.016 0.000 2.167 62 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 62 Q C 2.402 178.388 176.000 -0.023 0.000 0.970 62 Q CA 1.120 56.910 55.803 -0.022 0.000 0.855 62 Q CB -0.158 28.568 28.738 -0.021 0.000 0.911 62 Q HN 0.686 nan 8.270 nan 0.000 0.438 63 R N -0.103 120.386 120.500 -0.017 0.000 2.073 63 R HA -0.203 4.138 4.340 0.000 0.000 0.234 63 R C 2.279 178.567 176.300 -0.020 0.000 1.134 63 R CA 1.579 57.668 56.100 -0.017 0.000 0.952 63 R CB -0.138 30.156 30.300 -0.009 0.000 0.850 63 R HN 0.097 nan 8.270 nan 0.000 0.433 64 R N 1.385 121.875 120.500 -0.017 0.000 2.122 64 R HA -0.178 4.162 4.340 0.000 0.000 0.236 64 R C 1.832 178.112 176.300 -0.034 0.000 1.129 64 R CA 2.453 58.539 56.100 -0.023 0.000 0.925 64 R CB -0.377 29.914 30.300 -0.015 0.000 0.850 64 R HN 0.198 nan 8.270 nan 0.000 0.431 65 K N 0.165 120.549 120.400 -0.026 0.000 2.286 65 K HA -0.131 4.189 4.320 0.000 0.000 0.203 65 K C 1.888 178.479 176.600 -0.015 0.000 1.045 65 K CA 1.125 57.398 56.287 -0.023 0.000 0.935 65 K CB -0.218 32.266 32.500 -0.028 0.000 0.737 65 K HN 0.156 nan 8.250 nan 0.000 0.460 66 L N 0.825 122.035 121.223 -0.021 0.000 2.034 66 L HA -0.060 4.280 4.340 0.000 0.000 0.203 66 L C 2.014 178.889 176.870 0.008 0.000 1.074 66 L CA 1.462 56.300 54.840 -0.003 0.000 0.748 66 L CB -0.764 41.285 42.059 -0.017 0.000 0.905 66 L HN 0.243 nan 8.230 nan 0.000 0.439 67 L N -0.162 121.023 121.223 -0.064 0.000 2.013 67 L HA -0.308 4.032 4.340 0.000 0.000 0.212 67 L C 2.250 178.921 176.870 -0.331 0.000 1.073 67 L CA 1.830 56.550 54.840 -0.201 0.000 0.753 67 L CB -0.726 41.199 42.059 -0.223 0.000 0.890 67 L HN 0.296 nan 8.230 nan 0.000 0.432 68 D N -0.817 119.453 120.400 -0.217 0.000 2.133 68 D HA -0.293 4.347 4.640 0.000 0.000 0.192 68 D C 1.874 178.107 176.300 -0.112 0.000 1.001 68 D CA 1.562 55.454 54.000 -0.179 0.000 0.844 68 D CB -0.396 40.361 40.800 -0.070 0.000 0.944 68 D HN 0.312 nan 8.370 nan 0.000 0.447 69 Y N 0.895 121.113 120.300 -0.137 0.000 2.193 69 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 69 Y C 1.988 177.836 175.900 -0.088 0.000 1.166 69 Y CA 1.025 59.072 58.100 -0.089 0.000 1.181 69 Y CB -0.356 38.066 38.460 -0.065 0.000 0.976 69 Y HN -0.021 nan 8.280 nan 0.000 0.520 70 L N 1.407 122.538 121.223 -0.154 0.000 1.933 70 L HA -0.291 4.049 4.340 0.000 0.000 0.220 70 L C 2.491 179.249 176.870 -0.186 0.000 1.078 70 L CA 2.498 57.232 54.840 -0.176 0.000 0.773 70 L CB -1.501 40.499 42.059 -0.098 0.000 0.890 70 L HN 0.321 nan 8.230 nan 0.000 0.434 71 K N -0.046 120.252 120.400 -0.169 0.000 2.127 71 K HA -0.271 4.049 4.320 0.000 0.000 0.208 71 K C 2.202 178.750 176.600 -0.087 0.000 1.047 71 K CA 1.881 58.151 56.287 -0.028 0.000 0.927 71 K CB -0.268 32.245 32.500 0.021 0.000 0.716 71 K HN 0.294 nan 8.250 nan 0.000 0.450 72 R N 0.176 120.578 120.500 -0.163 0.000 2.105 72 R HA -0.120 4.220 4.340 0.000 0.000 0.239 72 R C 2.003 178.182 176.300 -0.202 0.000 1.135 72 R CA 1.462 57.464 56.100 -0.163 0.000 0.967 72 R CB 0.129 30.325 30.300 -0.173 0.000 0.861 72 R HN 0.052 nan 8.270 nan 0.000 0.442 73 K N -0.653 119.561 120.400 -0.312 0.000 2.141 73 K HA 0.027 4.347 4.320 0.000 0.000 0.202 73 K C 0.097 176.619 176.600 -0.131 0.000 1.045 73 K CA 0.672 56.803 56.287 -0.261 0.000 0.971 73 K CB 0.348 32.600 32.500 -0.412 0.000 0.795 73 K HN 0.149 nan 8.250 nan 0.000 0.459 74 D N 0.486 120.825 120.400 -0.101 0.000 2.365 74 D HA 0.051 4.691 4.640 0.000 0.000 0.235 74 D C 0.759 177.070 176.300 0.018 0.000 1.368 74 D CA -0.091 53.890 54.000 -0.031 0.000 1.001 74 D CB 1.402 42.191 40.800 -0.019 0.000 1.364 74 D HN -0.290 nan 8.370 nan 0.000 0.577 75 V N 3.290 123.224 119.914 0.034 0.000 2.469 75 V HA -0.255 3.865 4.120 0.000 0.000 0.251 75 V C 2.733 178.870 176.094 0.072 0.000 1.064 75 V CA 2.273 64.626 62.300 0.088 0.000 1.066 75 V CB -0.840 31.020 31.823 0.062 0.000 0.667 75 V HN 0.675 nan 8.190 nan 0.000 0.461 76 A N 0.374 123.216 122.820 0.037 0.000 1.869 76 A HA -0.310 4.010 4.320 0.000 0.000 0.218 76 A C 2.389 179.995 177.584 0.037 0.000 1.203 76 A CA 2.465 54.516 52.037 0.023 0.000 0.638 76 A CB -0.599 18.411 19.000 0.016 0.000 0.831 76 A HN 0.523 nan 8.150 nan 0.000 0.450 77 R N -2.221 118.315 120.500 0.060 0.000 2.096 77 R HA -0.193 4.147 4.340 0.000 0.000 0.229 77 R C 2.234 178.611 176.300 0.128 0.000 1.134 77 R CA 1.876 58.028 56.100 0.086 0.000 0.917 77 R CB -0.935 29.420 30.300 0.091 0.000 0.832 77 R HN 0.662 nan 8.270 nan 0.000 0.430 78 Y N 2.438 122.748 120.300 0.017 0.000 2.002 78 Y HA -0.365 4.185 4.550 0.000 0.000 0.268 78 Y C 2.507 178.422 175.900 0.024 0.000 1.177 78 Y CA 2.162 60.274 58.100 0.021 0.000 1.111 78 Y CB -1.216 37.247 38.460 0.005 0.000 0.952 78 Y HN 0.316 nan 8.280 nan 0.000 0.491 79 T N -0.912 113.473 114.554 -0.282 0.000 2.544 79 T HA -0.353 3.997 4.350 0.000 0.000 0.264 79 T C 1.701 176.285 174.700 -0.194 0.000 1.096 79 T CA 2.178 64.059 62.100 -0.365 0.000 1.181 79 T CB -1.065 67.694 68.868 -0.181 0.000 0.864 79 T HN 0.604 nan 8.240 nan 0.000 0.415 80 Q N 1.106 120.857 119.800 -0.080 0.000 2.561 80 Q HA 0.201 4.541 4.340 0.000 0.000 0.217 80 Q C 2.171 178.173 176.000 0.003 0.000 0.980 80 Q CA 0.496 56.278 55.803 -0.034 0.000 0.927 80 Q CB -0.409 28.323 28.738 -0.011 0.000 0.980 80 Q HN 0.655 nan 8.270 nan 0.000 0.525 81 L N -0.581 120.652 121.223 0.016 0.000 2.121 81 L HA -0.061 4.279 4.340 0.000 0.000 0.200 81 L C 2.011 178.934 176.870 0.089 0.000 1.077 81 L CA 0.781 55.682 54.840 0.102 0.000 0.766 81 L CB -0.086 42.076 42.059 0.171 0.000 0.931 81 L HN 0.159 nan 8.230 nan 0.000 0.452 82 I N 0.634 121.215 120.570 0.019 0.000 2.182 82 I HA -0.396 3.774 4.170 0.000 0.000 0.248 82 I C 2.494 178.632 176.117 0.035 0.000 1.073 82 I CA 1.718 63.030 61.300 0.021 0.000 1.335 82 I CB -0.440 37.516 38.000 -0.074 0.000 1.031 82 I HN 0.484 nan 8.210 nan 0.000 0.420 83 E N 1.581 121.789 120.200 0.014 0.000 2.086 83 E HA -0.264 4.086 4.350 0.000 0.000 0.205 83 E C 1.944 178.578 176.600 0.056 0.000 1.027 83 E CA 1.747 58.160 56.400 0.022 0.000 0.830 83 E CB -0.193 29.512 29.700 0.008 0.000 0.751 83 E HN 0.350 nan 8.360 nan 0.000 0.456 84 R N -0.887 119.672 120.500 0.099 0.000 2.340 84 R HA 0.069 4.409 4.340 0.000 0.000 0.215 84 R C 0.522 176.926 176.300 0.172 0.000 1.017 84 R CA 0.257 56.448 56.100 0.150 0.000 1.111 84 R CB 0.145 30.581 30.300 0.228 0.000 1.049 84 R HN 0.191 nan 8.270 nan 0.000 0.490 85 L N -3.703 117.588 121.223 0.114 0.000 3.048 85 L HA 0.310 4.650 4.340 0.000 0.000 0.278 85 L C 1.437 178.345 176.870 0.063 0.000 1.057 85 L CA 0.646 55.538 54.840 0.087 0.000 1.073 85 L CB 0.168 42.272 42.059 0.075 0.000 1.802 85 L HN 0.130 nan 8.230 nan 0.000 0.562 86 G N 0.806 109.639 108.800 0.054 0.000 2.245 86 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 86 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 86 G C 0.538 175.464 174.900 0.043 0.000 0.985 86 G CA 0.584 45.708 45.100 0.040 0.000 0.625 86 G HN 0.195 nan 8.290 nan 0.000 0.536 87 L N -1.029 120.228 121.223 0.056 0.000 2.473 87 L HA 0.252 4.592 4.340 0.000 0.000 0.280 87 L C 1.845 178.763 176.870 0.078 0.000 1.266 87 L CA 0.671 55.549 54.840 0.065 0.000 0.824 87 L CB 0.046 42.148 42.059 0.073 0.000 1.091 87 L HN 0.351 nan 8.230 nan 0.000 0.534 88 R N 0.411 120.960 120.500 0.083 0.000 3.826 88 R HA -0.230 4.110 4.340 0.000 0.000 0.295 88 R C -0.162 176.179 176.300 0.069 0.000 1.200 88 R CA 1.044 57.202 56.100 0.097 0.000 0.818 88 R CB -0.950 29.462 30.300 0.186 0.000 1.216 88 R HN 0.740 nan 8.270 nan 0.000 0.513 89 R N 0.000 120.527 120.500 0.046 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.116 56.100 0.027 0.000 0.921 89 R CB 0.000 30.315 30.300 0.025 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535