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 3i21_1_O DATA FIRST_RESID 1 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.554 174.600 -0.076 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 L N 3.641 124.821 121.223 -0.071 0.000 2.415 2 L HA 0.594 4.934 4.340 0.000 0.000 0.268 2 L C 0.009 176.837 176.870 -0.071 0.000 0.984 2 L CA -0.157 54.628 54.840 -0.092 0.000 0.853 2 L CB 1.503 43.517 42.059 -0.076 0.000 1.215 2 L HN 0.396 nan 8.230 nan 0.000 0.419 3 S N 1.315 116.968 115.700 -0.079 0.000 2.554 3 S HA -0.044 4.426 4.470 0.000 0.000 0.290 3 S C 1.203 175.780 174.600 -0.038 0.000 1.309 3 S CA 0.349 58.518 58.200 -0.052 0.000 1.047 3 S CB 0.327 63.496 63.200 -0.051 0.000 0.828 3 S HN 0.727 nan 8.310 nan 0.000 0.509 4 T N 1.828 116.367 114.554 -0.025 0.000 2.759 4 T HA -0.140 4.210 4.350 0.000 0.000 0.269 4 T C 1.626 176.318 174.700 -0.013 0.000 1.042 4 T CA 1.760 63.850 62.100 -0.017 0.000 1.140 4 T CB -0.430 68.431 68.868 -0.011 0.000 0.864 4 T HN 0.758 nan 8.240 nan 0.000 0.455 5 E N 0.953 121.146 120.200 -0.012 0.000 2.051 5 E HA -0.102 4.248 4.350 0.000 0.000 0.192 5 E C 2.660 179.257 176.600 -0.005 0.000 0.991 5 E CA 1.010 57.407 56.400 -0.006 0.000 0.799 5 E CB -0.259 29.438 29.700 -0.004 0.000 0.748 5 E HN 0.513 nan 8.360 nan 0.000 0.449 6 A N 1.457 124.267 122.820 -0.017 0.000 1.859 6 A HA -0.267 4.053 4.320 0.000 0.000 0.217 6 A C 2.525 180.102 177.584 -0.011 0.000 1.198 6 A CA 2.894 54.920 52.037 -0.019 0.000 0.629 6 A CB -1.486 17.484 19.000 -0.050 0.000 0.830 6 A HN 0.455 nan 8.150 nan 0.000 0.446 7 T N -1.133 113.410 114.554 -0.019 0.000 2.570 7 T HA -0.192 4.158 4.350 0.000 0.000 0.266 7 T C 2.012 176.715 174.700 0.006 0.000 1.071 7 T CA 2.842 64.935 62.100 -0.012 0.000 1.172 7 T CB -1.290 67.569 68.868 -0.015 0.000 0.864 7 T HN 1.043 nan 8.240 nan 0.000 0.421 8 A N 2.814 125.638 122.820 0.007 0.000 1.906 8 A HA -0.338 3.982 4.320 0.000 0.000 0.222 8 A C 2.312 179.914 177.584 0.030 0.000 1.282 8 A CA 3.317 55.363 52.037 0.016 0.000 0.675 8 A CB -1.310 17.696 19.000 0.011 0.000 0.838 8 A HN 0.790 nan 8.150 nan 0.000 0.469 9 K N -0.408 120.011 120.400 0.031 0.000 1.980 9 K HA -0.212 4.108 4.320 0.000 0.000 0.223 9 K C 1.905 178.555 176.600 0.083 0.000 1.052 9 K CA 2.269 58.586 56.287 0.049 0.000 0.974 9 K CB -0.536 31.992 32.500 0.046 0.000 0.734 9 K HN 0.504 nan 8.250 nan 0.000 0.447 10 I N 1.095 121.718 120.570 0.088 0.000 2.113 10 I HA -0.358 3.812 4.170 0.000 0.000 0.242 10 I C 2.351 178.552 176.117 0.142 0.000 1.057 10 I CA 1.562 62.942 61.300 0.134 0.000 1.314 10 I CB -0.577 37.432 38.000 0.014 0.000 1.022 10 I HN 0.122 nan 8.210 nan 0.000 0.408 11 V N 1.107 121.065 119.914 0.073 0.000 2.428 11 V HA -0.344 3.776 4.120 0.000 0.000 0.255 11 V C 2.389 178.533 176.094 0.083 0.000 1.080 11 V CA 2.525 64.864 62.300 0.064 0.000 1.083 11 V CB -0.838 31.008 31.823 0.037 0.000 0.665 11 V HN 0.694 nan 8.190 nan 0.000 0.461 12 S N -2.072 113.680 115.700 0.087 0.000 2.527 12 S HA 0.048 4.518 4.470 0.000 0.000 0.227 12 S C 1.654 176.302 174.600 0.079 0.000 1.059 12 S CA 0.313 58.555 58.200 0.070 0.000 0.919 12 S CB 0.032 63.257 63.200 0.042 0.000 0.805 12 S HN 0.420 nan 8.310 nan 0.000 0.500 13 E N 1.496 121.768 120.200 0.121 0.000 2.086 13 E HA -0.058 4.292 4.350 0.000 0.000 0.200 13 E C 0.542 177.129 176.600 -0.021 0.000 1.012 13 E CA 1.597 58.049 56.400 0.087 0.000 0.812 13 E CB -0.339 29.506 29.700 0.242 0.000 0.743 13 E HN 0.680 nan 8.360 nan 0.000 0.453 14 F N -0.787 119.166 119.950 0.005 0.000 2.639 14 F HA 0.345 4.872 4.527 -0.000 0.000 0.302 14 F C 1.030 176.835 175.800 0.009 0.000 1.097 14 F CA -0.096 57.908 58.000 0.007 0.000 1.294 14 F CB 0.280 39.286 39.000 0.010 0.000 1.027 14 F HN -0.129 nan 8.300 nan 0.000 0.550 15 G N 1.519 110.410 108.800 0.152 0.000 2.209 15 G HA2 -0.081 3.879 3.960 0.000 0.000 0.271 15 G HA3 -0.081 3.879 3.960 0.000 0.000 0.271 15 G C 1.356 176.295 174.900 0.066 0.000 1.111 15 G CA -0.172 44.985 45.100 0.094 0.000 1.092 15 G HN 0.084 nan 8.290 nan 0.000 0.416 16 R N 1.609 122.151 120.500 0.071 0.000 2.159 16 R HA -0.137 4.203 4.340 0.000 0.000 0.252 16 R C 0.434 176.754 176.300 0.033 0.000 1.144 16 R CA 2.158 58.289 56.100 0.052 0.000 0.961 16 R CB 0.016 30.347 30.300 0.052 0.000 0.877 16 R HN 0.692 nan 8.270 nan 0.000 0.444 17 D N -2.866 117.553 120.400 0.031 0.000 3.374 17 D HA 0.242 4.882 4.640 0.000 0.000 0.259 17 D C -1.013 175.299 176.300 0.021 0.000 1.376 17 D CA -0.254 53.759 54.000 0.021 0.000 1.030 17 D CB -0.184 40.627 40.800 0.019 0.000 1.281 17 D HN 0.034 nan 8.370 nan 0.000 0.637 18 A N 0.841 123.671 122.820 0.017 0.000 2.915 18 A HA 0.380 4.700 4.320 0.000 0.000 0.292 18 A C 0.142 177.738 177.584 0.018 0.000 1.632 18 A CA 0.260 52.306 52.037 0.016 0.000 1.337 18 A CB -1.236 17.771 19.000 0.011 0.000 1.111 18 A HN 0.568 nan 8.150 nan 0.000 0.569 19 N N 1.478 120.192 118.700 0.023 0.000 2.688 19 N HA -0.137 4.603 4.740 0.000 0.000 0.261 19 N C -0.983 174.542 175.510 0.024 0.000 1.116 19 N CA 1.147 54.211 53.050 0.024 0.000 0.689 19 N CB -0.736 37.763 38.487 0.019 0.000 0.882 19 N HN 0.847 nan 8.380 nan 0.000 0.554 20 D N -1.348 119.070 120.400 0.030 0.000 2.481 20 D HA 0.418 5.058 4.640 0.000 0.000 0.244 20 D C 0.849 177.170 176.300 0.034 0.000 1.057 20 D CA -0.032 53.986 54.000 0.030 0.000 0.848 20 D CB 1.149 41.967 40.800 0.031 0.000 1.388 20 D HN 0.197 nan 8.370 nan 0.000 0.475 21 T N -1.912 112.660 114.554 0.029 0.000 3.014 21 T HA 0.202 4.552 4.350 0.000 0.000 0.250 21 T C 1.745 176.462 174.700 0.030 0.000 1.060 21 T CA 0.564 62.680 62.100 0.027 0.000 1.040 21 T CB 0.037 68.916 68.868 0.018 0.000 0.971 21 T HN 0.489 nan 8.240 nan 0.000 0.497 22 G N 1.486 110.306 108.800 0.033 0.000 2.551 22 G HA2 0.064 4.024 3.960 0.000 0.000 0.216 22 G HA3 0.064 4.024 3.960 0.000 0.000 0.216 22 G C 0.726 175.659 174.900 0.055 0.000 1.137 22 G CA 0.195 45.318 45.100 0.039 0.000 0.798 22 G HN 0.591 nan 8.290 nan 0.000 0.536 23 S N 0.676 116.411 115.700 0.058 0.000 2.784 23 S HA 0.009 4.479 4.470 0.000 0.000 0.322 23 S C 1.876 176.523 174.600 0.078 0.000 1.234 23 S CA 0.751 58.994 58.200 0.071 0.000 1.064 23 S CB 0.205 63.450 63.200 0.074 0.000 0.787 23 S HN 0.290 nan 8.310 nan 0.000 0.506 24 T N 5.393 120.005 114.554 0.097 0.000 2.624 24 T HA -0.184 4.166 4.350 0.000 0.000 0.268 24 T C 1.576 176.327 174.700 0.084 0.000 1.041 24 T CA 2.119 64.283 62.100 0.106 0.000 1.159 24 T CB -0.470 68.475 68.868 0.129 0.000 0.863 24 T HN 0.829 nan 8.240 nan 0.000 0.434 25 E N 0.115 120.373 120.200 0.096 0.000 2.147 25 E HA -0.144 4.206 4.350 0.000 0.000 0.199 25 E C 2.281 178.927 176.600 0.077 0.000 1.005 25 E CA 1.229 57.705 56.400 0.126 0.000 0.810 25 E CB -0.252 29.558 29.700 0.183 0.000 0.736 25 E HN 0.324 nan 8.360 nan 0.000 0.460 26 V N 0.973 120.929 119.914 0.070 0.000 2.255 26 V HA -0.257 3.863 4.120 0.000 0.000 0.243 26 V C 2.250 178.306 176.094 -0.064 0.000 1.038 26 V CA 1.768 64.072 62.300 0.007 0.000 1.008 26 V CB -0.635 31.221 31.823 0.055 0.000 0.645 26 V HN 0.227 nan 8.190 nan 0.000 0.449 27 Q N -0.147 119.645 119.800 -0.014 0.000 2.096 27 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 27 Q C 2.341 178.314 176.000 -0.044 0.000 0.993 27 Q CA 2.159 57.951 55.803 -0.019 0.000 0.862 27 Q CB -0.525 28.221 28.738 0.013 0.000 0.915 27 Q HN 0.536 nan 8.270 nan 0.000 0.416 28 V N 0.960 120.852 119.914 -0.038 0.000 2.295 28 V HA -0.312 3.808 4.120 0.000 0.000 0.246 28 V C 2.300 178.311 176.094 -0.138 0.000 1.049 28 V CA 1.809 64.080 62.300 -0.048 0.000 1.024 28 V CB -1.105 30.716 31.823 -0.003 0.000 0.648 28 V HN 0.443 nan 8.190 nan 0.000 0.447 29 A N 0.011 122.663 122.820 -0.279 0.000 1.851 29 A HA -0.221 4.099 4.320 0.000 0.000 0.216 29 A C 2.211 179.609 177.584 -0.309 0.000 1.195 29 A CA 2.150 53.867 52.037 -0.533 0.000 0.622 29 A CB -0.744 17.556 19.000 -1.167 0.000 0.831 29 A HN 0.493 nan 8.150 nan 0.000 0.444 30 L N -0.698 120.398 121.223 -0.212 0.000 2.089 30 L HA -0.253 4.087 4.340 0.000 0.000 0.213 30 L C 2.626 179.448 176.870 -0.081 0.000 1.079 30 L CA 1.207 55.976 54.840 -0.118 0.000 0.758 30 L CB -0.612 41.403 42.059 -0.073 0.000 0.891 30 L HN 0.417 nan 8.230 nan 0.000 0.433 31 L N -1.037 120.143 121.223 -0.072 0.000 1.973 31 L HA -0.190 4.150 4.340 0.000 0.000 0.208 31 L C 2.674 179.528 176.870 -0.027 0.000 1.073 31 L CA 1.854 56.673 54.840 -0.035 0.000 0.746 31 L CB -0.974 41.072 42.059 -0.021 0.000 0.891 31 L HN 0.238 nan 8.230 nan 0.000 0.433 32 T N 0.227 114.753 114.554 -0.045 0.000 2.685 32 T HA -0.300 4.050 4.350 0.000 0.000 0.268 32 T C 1.911 176.604 174.700 -0.011 0.000 1.034 32 T CA 1.470 63.554 62.100 -0.027 0.000 1.149 32 T CB -0.474 68.364 68.868 -0.050 0.000 0.860 32 T HN 0.479 nan 8.240 nan 0.000 0.449 33 A N 1.426 124.220 122.820 -0.042 0.000 1.851 33 A HA -0.208 4.112 4.320 0.000 0.000 0.216 33 A C 2.371 179.970 177.584 0.024 0.000 1.195 33 A CA 1.778 53.803 52.037 -0.019 0.000 0.622 33 A CB -0.802 18.165 19.000 -0.056 0.000 0.831 33 A HN 0.374 nan 8.150 nan 0.000 0.444 34 Q N -0.241 119.564 119.800 0.009 0.000 2.170 34 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 34 Q C 2.047 178.114 176.000 0.111 0.000 0.976 34 Q CA 1.297 57.123 55.803 0.039 0.000 0.858 34 Q CB -0.307 28.437 28.738 0.010 0.000 0.907 34 Q HN 0.758 nan 8.270 nan 0.000 0.433 35 I N 1.124 121.746 120.570 0.086 0.000 2.076 35 I HA -0.348 3.822 4.170 0.000 0.000 0.237 35 I C 1.724 177.918 176.117 0.130 0.000 1.059 35 I CA 1.480 62.843 61.300 0.105 0.000 1.317 35 I CB -0.465 37.572 38.000 0.062 0.000 1.037 35 I HN 0.222 nan 8.210 nan 0.000 0.398 36 N N 0.024 118.787 118.700 0.104 0.000 2.094 36 N HA -0.274 4.466 4.740 0.000 0.000 0.191 36 N C 1.757 177.343 175.510 0.127 0.000 1.023 36 N CA 1.625 54.735 53.050 0.100 0.000 0.857 36 N CB -0.694 37.840 38.487 0.079 0.000 1.013 36 N HN 0.461 nan 8.380 nan 0.000 0.426 37 H N -0.225 118.881 119.070 0.061 0.000 2.299 37 H HA 0.049 4.605 4.556 0.000 0.000 0.302 37 H C 1.884 177.268 175.328 0.094 0.000 1.078 37 H CA 1.088 57.173 56.048 0.062 0.000 1.323 37 H CB -0.359 29.426 29.762 0.039 0.000 1.381 37 H HN 0.077 nan 8.280 nan 0.000 0.498 38 L N 0.999 122.385 121.223 0.273 0.000 2.187 38 L HA -0.169 4.171 4.340 0.000 0.000 0.213 38 L C 2.270 179.332 176.870 0.320 0.000 1.100 38 L CA 1.708 56.700 54.840 0.253 0.000 0.765 38 L CB -0.752 41.466 42.059 0.265 0.000 0.904 38 L HN 0.483 nan 8.230 nan 0.000 0.437 39 Q N -1.337 118.617 119.800 0.257 0.000 2.437 39 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 39 Q C 1.892 177.985 176.000 0.154 0.000 0.972 39 Q CA 1.000 56.952 55.803 0.248 0.000 0.903 39 Q CB -0.140 28.682 28.738 0.140 0.000 0.967 39 Q HN 0.610 nan 8.270 nan 0.000 0.486 40 G N -1.026 107.810 108.800 0.060 0.000 2.430 40 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 40 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 40 G C 1.064 175.954 174.900 -0.017 0.000 1.146 40 G CA 0.715 45.799 45.100 -0.027 0.000 0.793 40 G HN 0.483 nan 8.290 nan 0.000 0.537 41 H N -0.658 118.377 119.070 -0.059 0.000 2.462 41 H HA 0.143 4.699 4.556 0.000 0.000 0.292 41 H C 1.700 176.952 175.328 -0.127 0.000 1.049 41 H CA 0.957 56.958 56.048 -0.077 0.000 1.334 41 H CB -0.093 29.584 29.762 -0.142 0.000 1.404 41 H HN 0.364 nan 8.280 nan 0.000 0.544 42 F N -0.487 119.509 119.950 0.078 0.000 2.664 42 F HA 0.201 4.728 4.527 0.000 0.000 0.296 42 F C 2.524 178.283 175.800 -0.068 0.000 1.125 42 F CA 0.431 58.447 58.000 0.026 0.000 1.444 42 F CB -0.105 38.942 39.000 0.078 0.000 1.114 42 F HN 0.291 nan 8.300 nan 0.000 0.576 43 A N -0.072 122.780 122.820 0.054 0.000 1.883 43 A HA -0.209 4.111 4.320 0.000 0.000 0.217 43 A C 1.265 178.767 177.584 -0.137 0.000 1.186 43 A CA 1.345 53.364 52.037 -0.029 0.000 0.624 43 A CB -0.619 18.352 19.000 -0.049 0.000 0.822 43 A HN 0.405 nan 8.150 nan 0.000 0.444 44 E N -0.931 119.069 120.200 -0.332 0.000 2.250 44 E HA 0.352 4.702 4.350 0.000 0.000 0.265 44 E C -0.475 175.678 176.600 -0.746 0.000 1.033 44 E CA -0.363 55.709 56.400 -0.547 0.000 0.888 44 E CB 0.351 29.616 29.700 -0.725 0.000 1.151 44 E HN 0.650 nan 8.360 nan 0.000 0.412 45 H N 0.778 119.761 119.070 -0.146 0.000 2.262 45 H HA -0.172 4.384 4.556 0.000 0.000 0.319 45 H C -0.421 174.830 175.328 -0.128 0.000 0.947 45 H CA 1.170 57.127 56.048 -0.153 0.000 1.060 45 H CB -1.876 27.763 29.762 -0.205 0.000 1.605 45 H HN 0.511 nan 8.280 nan 0.000 0.346 46 K N 0.739 121.167 120.400 0.047 0.000 2.589 46 K HA -0.013 4.307 4.320 0.000 0.000 0.192 46 K C 0.752 177.380 176.600 0.047 0.000 1.029 46 K CA 0.856 57.214 56.287 0.118 0.000 1.031 46 K CB 0.193 32.745 32.500 0.086 0.000 0.821 46 K HN 0.351 nan 8.250 nan 0.000 0.502 47 K N 0.614 120.982 120.400 -0.053 0.000 2.374 47 K HA 0.005 4.325 4.320 0.000 0.000 0.196 47 K C 0.189 176.545 176.600 -0.407 0.000 1.023 47 K CA 0.183 56.294 56.287 -0.293 0.000 1.103 47 K CB 0.262 32.678 32.500 -0.140 0.000 0.848 47 K HN -0.010 nan 8.250 nan 0.000 0.528 48 D N 1.074 121.398 120.400 -0.127 0.000 2.688 48 D HA -0.037 4.603 4.640 0.000 0.000 0.228 48 D C 0.465 176.858 176.300 0.155 0.000 1.116 48 D CA 0.137 54.133 54.000 -0.007 0.000 1.023 48 D CB -0.083 40.716 40.800 -0.002 0.000 1.100 48 D HN 0.205 nan 8.370 nan 0.000 0.487 49 H N 1.006 120.223 119.070 0.246 0.000 2.319 49 H HA -0.162 4.394 4.556 0.000 0.000 0.297 49 H C 1.291 176.727 175.328 0.181 0.000 1.097 49 H CA 1.456 57.617 56.048 0.189 0.000 1.285 49 H CB -0.257 29.564 29.762 0.098 0.000 1.368 49 H HN 0.547 nan 8.280 nan 0.000 0.495 50 H N 0.441 119.643 119.070 0.220 0.000 2.289 50 H HA -0.112 4.444 4.556 0.000 0.000 0.296 50 H C 2.579 178.008 175.328 0.168 0.000 1.091 50 H CA 1.837 57.975 56.048 0.150 0.000 1.274 50 H CB -0.316 29.505 29.762 0.097 0.000 1.364 50 H HN 0.165 nan 8.280 nan 0.000 0.490 51 S N -0.112 115.786 115.700 0.330 0.000 2.402 51 S HA -0.214 4.256 4.470 0.000 0.000 0.233 51 S C 2.084 176.982 174.600 0.497 0.000 1.030 51 S CA 1.324 59.712 58.200 0.313 0.000 1.003 51 S CB -0.168 63.146 63.200 0.190 0.000 0.813 51 S HN 0.364 nan 8.310 nan 0.000 0.477 52 R N 1.048 121.866 120.500 0.530 0.000 2.081 52 R HA 0.003 4.343 4.340 0.000 0.000 0.235 52 R C 2.543 178.888 176.300 0.076 0.000 1.131 52 R CA 1.199 57.430 56.100 0.217 0.000 0.960 52 R CB -0.141 30.186 30.300 0.045 0.000 0.856 52 R HN 0.242 nan 8.270 nan 0.000 0.436 53 R N -0.470 120.087 120.500 0.096 0.000 2.120 53 R HA -0.081 4.259 4.340 0.000 0.000 0.234 53 R C 2.078 178.412 176.300 0.057 0.000 1.123 53 R CA 1.429 57.555 56.100 0.042 0.000 0.975 53 R CB -0.393 29.918 30.300 0.019 0.000 0.866 53 R HN 0.394 nan 8.270 nan 0.000 0.446 54 G N 0.950 109.811 108.800 0.103 0.000 2.448 54 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 54 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 54 G C 1.242 176.197 174.900 0.092 0.000 1.127 54 G CA 0.543 45.700 45.100 0.094 0.000 0.766 54 G HN 0.301 nan 8.290 nan 0.000 0.552 55 L N 0.339 121.630 121.223 0.114 0.000 2.034 55 L HA 0.215 4.555 4.340 0.000 0.000 0.203 55 L C 2.707 179.587 176.870 0.018 0.000 1.074 55 L CA 1.210 56.100 54.840 0.084 0.000 0.748 55 L CB -0.518 41.576 42.059 0.057 0.000 0.905 55 L HN 0.179 nan 8.230 nan 0.000 0.439 56 L N -0.209 121.002 121.223 -0.019 0.000 2.089 56 L HA -0.263 4.077 4.340 0.000 0.000 0.213 56 L C 2.764 179.631 176.870 -0.004 0.000 1.079 56 L CA 1.784 56.609 54.840 -0.025 0.000 0.758 56 L CB -0.882 41.156 42.059 -0.035 0.000 0.891 56 L HN 0.356 nan 8.230 nan 0.000 0.433 57 R N 0.297 120.801 120.500 0.008 0.000 2.237 57 R HA -0.091 4.249 4.340 0.000 0.000 0.219 57 R C 2.115 178.423 176.300 0.013 0.000 1.080 57 R CA 0.962 57.068 56.100 0.010 0.000 0.995 57 R CB 0.001 30.311 30.300 0.016 0.000 0.875 57 R HN 0.412 nan 8.270 nan 0.000 0.462 58 M N -0.808 118.803 119.600 0.019 0.000 2.357 58 M HA -0.040 4.440 4.480 0.000 0.000 0.266 58 M C 2.049 178.358 176.300 0.015 0.000 1.095 58 M CA 0.626 55.937 55.300 0.019 0.000 1.156 58 M CB 0.184 32.801 32.600 0.030 0.000 1.365 58 M HN -0.083 nan 8.290 nan 0.000 0.447 59 V N 0.326 120.246 119.914 0.011 0.000 2.220 59 V HA -0.254 3.866 4.120 0.000 0.000 0.246 59 V C 2.377 178.477 176.094 0.010 0.000 1.049 59 V CA 2.336 64.641 62.300 0.008 0.000 1.003 59 V CB -1.170 30.650 31.823 -0.004 0.000 0.634 59 V HN 0.424 nan 8.190 nan 0.000 0.444 60 S N -0.698 115.006 115.700 0.006 0.000 2.407 60 S HA -0.290 4.180 4.470 0.000 0.000 0.235 60 S C 1.989 176.596 174.600 0.012 0.000 1.036 60 S CA 1.493 59.697 58.200 0.007 0.000 1.013 60 S CB -0.388 62.813 63.200 0.001 0.000 0.820 60 S HN 0.558 nan 8.310 nan 0.000 0.476 61 Q N 0.802 120.609 119.800 0.013 0.000 2.079 61 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 61 Q C 2.360 178.376 176.000 0.026 0.000 0.974 61 Q CA 1.090 56.903 55.803 0.016 0.000 0.840 61 Q CB -0.363 28.383 28.738 0.012 0.000 0.898 61 Q HN 0.554 nan 8.270 nan 0.000 0.430 62 R N 0.573 121.088 120.500 0.025 0.000 2.088 62 R HA -0.176 4.164 4.340 0.000 0.000 0.232 62 R C 2.362 178.692 176.300 0.050 0.000 1.136 62 R CA 1.896 58.017 56.100 0.035 0.000 0.926 62 R CB -0.142 30.175 30.300 0.029 0.000 0.837 62 R HN 0.031 nan 8.270 nan 0.000 0.429 63 R N 0.517 121.042 120.500 0.041 0.000 2.094 63 R HA -0.155 4.185 4.340 0.000 0.000 0.239 63 R C 2.229 178.551 176.300 0.037 0.000 1.137 63 R CA 2.373 58.498 56.100 0.042 0.000 0.943 63 R CB -0.067 30.250 30.300 0.027 0.000 0.850 63 R HN 0.223 nan 8.270 nan 0.000 0.433 64 K N 0.012 120.431 120.400 0.032 0.000 2.097 64 K HA -0.152 4.168 4.320 0.000 0.000 0.206 64 K C 2.161 178.802 176.600 0.067 0.000 1.049 64 K CA 1.390 57.697 56.287 0.034 0.000 0.933 64 K CB -0.185 32.325 32.500 0.018 0.000 0.717 64 K HN 0.238 nan 8.250 nan 0.000 0.442 65 L N 0.971 122.240 121.223 0.076 0.000 2.056 65 L HA -0.170 4.170 4.340 0.000 0.000 0.207 65 L C 2.314 179.261 176.870 0.127 0.000 1.078 65 L CA 0.912 55.828 54.840 0.126 0.000 0.749 65 L CB -0.257 41.861 42.059 0.098 0.000 0.901 65 L HN 0.196 nan 8.230 nan 0.000 0.433 66 L N -0.639 120.636 121.223 0.087 0.000 2.017 66 L HA -0.249 4.091 4.340 0.000 0.000 0.208 66 L C 2.211 179.013 176.870 -0.112 0.000 1.073 66 L CA 1.292 56.174 54.840 0.070 0.000 0.745 66 L CB -0.729 41.427 42.059 0.161 0.000 0.894 66 L HN 0.286 nan 8.230 nan 0.000 0.432 67 D N -0.666 119.692 120.400 -0.069 0.000 2.092 67 D HA -0.258 4.382 4.640 0.000 0.000 0.193 67 D C 1.851 178.109 176.300 -0.069 0.000 0.994 67 D CA 1.372 55.305 54.000 -0.111 0.000 0.828 67 D CB -0.483 40.296 40.800 -0.034 0.000 0.963 67 D HN 0.272 nan 8.370 nan 0.000 0.450 68 Y N 1.580 121.830 120.300 -0.084 0.000 2.069 68 Y HA -0.223 4.327 4.550 -0.000 0.000 0.278 68 Y C 2.067 177.927 175.900 -0.067 0.000 1.175 68 Y CA 1.310 59.374 58.100 -0.060 0.000 1.134 68 Y CB -0.710 37.731 38.460 -0.031 0.000 0.965 68 Y HN -0.001 nan 8.280 nan 0.000 0.498 69 L N 1.162 122.162 121.223 -0.371 0.000 2.083 69 L HA -0.229 4.111 4.340 0.000 0.000 0.209 69 L C 2.357 179.038 176.870 -0.314 0.000 1.083 69 L CA 2.477 57.069 54.840 -0.414 0.000 0.752 69 L CB -0.988 40.993 42.059 -0.130 0.000 0.899 69 L HN 0.435 nan 8.230 nan 0.000 0.433 70 K N -0.207 119.947 120.400 -0.409 0.000 2.218 70 K HA -0.199 4.121 4.320 0.000 0.000 0.205 70 K C 2.058 178.500 176.600 -0.263 0.000 1.046 70 K CA 1.359 57.325 56.287 -0.535 0.000 0.933 70 K CB 0.079 32.123 32.500 -0.760 0.000 0.728 70 K HN 0.405 nan 8.250 nan 0.000 0.454 71 R N -0.221 120.148 120.500 -0.218 0.000 2.075 71 R HA 0.043 4.383 4.340 0.000 0.000 0.220 71 R C 2.220 178.441 176.300 -0.133 0.000 1.118 71 R CA 0.395 56.416 56.100 -0.132 0.000 0.986 71 R CB -0.198 30.061 30.300 -0.069 0.000 0.884 71 R HN -0.029 nan 8.270 nan 0.000 0.439 72 K N 0.753 121.016 120.400 -0.228 0.000 2.074 72 K HA -0.099 4.221 4.320 0.000 0.000 0.209 72 K C 0.213 176.746 176.600 -0.112 0.000 1.048 72 K CA 1.213 57.382 56.287 -0.198 0.000 0.926 72 K CB -0.146 32.137 32.500 -0.361 0.000 0.713 72 K HN 0.147 nan 8.250 nan 0.000 0.444 73 D N -0.909 119.431 120.400 -0.100 0.000 2.419 73 D HA 0.044 4.684 4.640 0.000 0.000 0.219 73 D C 0.721 177.024 176.300 0.006 0.000 1.349 73 D CA -0.111 53.867 54.000 -0.038 0.000 0.964 73 D CB 1.248 42.032 40.800 -0.026 0.000 1.463 73 D HN -0.326 nan 8.370 nan 0.000 0.573 74 V N 2.851 122.775 119.914 0.017 0.000 2.332 74 V HA -0.250 3.870 4.120 0.000 0.000 0.248 74 V C 2.551 178.707 176.094 0.104 0.000 1.055 74 V CA 2.494 64.837 62.300 0.071 0.000 1.038 74 V CB -0.576 31.276 31.823 0.049 0.000 0.651 74 V HN 0.665 nan 8.190 nan 0.000 0.450 75 A N -0.129 122.724 122.820 0.055 0.000 1.877 75 A HA -0.227 4.093 4.320 0.000 0.000 0.216 75 A C 2.386 179.994 177.584 0.041 0.000 1.186 75 A CA 1.856 53.916 52.037 0.039 0.000 0.620 75 A CB -0.520 18.491 19.000 0.019 0.000 0.822 75 A HN 0.490 nan 8.150 nan 0.000 0.443 76 R N -2.217 118.311 120.500 0.047 0.000 2.105 76 R HA -0.166 4.174 4.340 0.000 0.000 0.239 76 R C 2.150 178.499 176.300 0.082 0.000 1.135 76 R CA 1.757 57.885 56.100 0.047 0.000 0.967 76 R CB -0.485 29.838 30.300 0.038 0.000 0.861 76 R HN 0.736 nan 8.270 nan 0.000 0.442 77 Y N 1.618 121.909 120.300 -0.014 0.000 2.133 77 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 77 Y C 2.565 178.470 175.900 0.008 0.000 1.134 77 Y CA 1.959 60.056 58.100 -0.005 0.000 1.133 77 Y CB -0.738 37.710 38.460 -0.020 0.000 0.987 77 Y HN 0.101 nan 8.280 nan 0.000 0.502 78 T N -1.569 112.926 114.554 -0.099 0.000 2.822 78 T HA -0.280 4.070 4.350 0.000 0.000 0.270 78 T C 1.726 176.331 174.700 -0.159 0.000 1.064 78 T CA 1.914 63.905 62.100 -0.182 0.000 1.131 78 T CB -0.486 68.365 68.868 -0.029 0.000 0.858 78 T HN 0.568 nan 8.240 nan 0.000 0.483 79 Q N -0.479 119.265 119.800 -0.092 0.000 2.424 79 Q HA 0.333 4.673 4.340 0.000 0.000 0.204 79 Q C 2.042 178.005 176.000 -0.061 0.000 0.933 79 Q CA 0.154 55.918 55.803 -0.064 0.000 0.929 79 Q CB 0.014 28.732 28.738 -0.034 0.000 1.037 79 Q HN 0.567 nan 8.270 nan 0.000 0.511 80 L N 0.338 121.513 121.223 -0.080 0.000 2.130 80 L HA -0.024 4.316 4.340 0.000 0.000 0.200 80 L C 2.189 179.027 176.870 -0.053 0.000 1.075 80 L CA 0.581 55.419 54.840 -0.003 0.000 0.768 80 L CB -0.095 41.994 42.059 0.050 0.000 0.933 80 L HN 0.267 nan 8.230 nan 0.000 0.451 81 I N -1.226 119.196 120.570 -0.247 0.000 2.264 81 I HA -0.283 3.887 4.170 0.000 0.000 0.248 81 I C 2.223 178.274 176.117 -0.109 0.000 1.111 81 I CA 1.854 63.025 61.300 -0.216 0.000 1.382 81 I CB -0.931 36.830 38.000 -0.398 0.000 1.060 81 I HN 0.405 nan 8.210 nan 0.000 0.418 82 E N 2.280 122.412 120.200 -0.113 0.000 2.333 82 E HA -0.254 4.096 4.350 0.000 0.000 0.198 82 E C 2.102 178.687 176.600 -0.025 0.000 1.007 82 E CA 0.881 57.243 56.400 -0.063 0.000 0.845 82 E CB -0.269 29.392 29.700 -0.065 0.000 0.766 82 E HN 0.617 nan 8.360 nan 0.000 0.507 83 R N 0.361 120.862 120.500 0.001 0.000 2.609 83 R HA 0.277 4.617 4.340 0.000 0.000 0.326 83 R C 0.530 176.908 176.300 0.129 0.000 1.090 83 R CA -0.074 56.052 56.100 0.042 0.000 1.072 83 R CB 0.303 30.604 30.300 0.003 0.000 1.330 83 R HN 0.270 nan 8.270 nan 0.000 0.572 84 L N -1.463 119.808 121.223 0.081 0.000 3.888 84 L HA 0.252 4.592 4.340 0.000 0.000 0.369 84 L C 0.562 177.455 176.870 0.039 0.000 1.200 84 L CA 0.285 55.175 54.840 0.083 0.000 1.268 84 L CB 1.350 43.455 42.059 0.076 0.000 1.573 84 L HN 0.405 nan 8.230 nan 0.000 0.632 85 G N 1.686 110.499 108.800 0.021 0.000 2.273 85 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 85 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 85 G C 0.125 175.029 174.900 0.006 0.000 1.047 85 G CA 0.753 45.859 45.100 0.011 0.000 0.869 85 G HN 0.250 nan 8.290 nan 0.000 0.502 86 L N -2.173 119.047 121.223 -0.004 0.000 2.891 86 L HA 0.738 5.078 4.340 0.000 0.000 0.216 86 L C 1.582 178.451 176.870 -0.003 0.000 1.209 86 L CA -1.165 53.675 54.840 0.000 0.000 0.957 86 L CB 0.301 42.359 42.059 -0.000 0.000 1.876 86 L HN 0.185 nan 8.230 nan 0.000 0.532 87 R N 1.264 121.777 120.500 0.021 0.000 3.059 87 R HA -0.148 4.192 4.340 0.000 0.000 0.251 87 R C -0.472 175.844 176.300 0.026 0.000 0.886 87 R CA 0.019 56.142 56.100 0.039 0.000 0.634 87 R CB -1.136 29.180 30.300 0.025 0.000 1.282 87 R HN 0.376 nan 8.270 nan 0.000 0.487 88 R N 0.000 120.516 120.500 0.026 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.111 56.100 0.018 0.000 0.921 88 R CB 0.000 30.311 30.300 0.018 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535