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 1nlw_1_E DATA FIRST_RESID 705 DATA SEQUENCE AHHNALERKR RDHIKDSFHS LRDSVPSLQG EKASRAQILD KATEYIQYMR DATA SEQUENCE RKNHTHQQDI DDLKRQNALL EQQV 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 705 A HA 0.000 nan 4.320 nan 0.000 0.000 705 A C 0.000 177.667 177.584 0.138 0.000 0.000 705 A CA 0.000 52.099 52.037 0.103 0.000 0.000 705 A CB 0.000 19.067 19.000 0.112 0.000 0.000 706 H N 0.395 119.503 119.070 0.062 0.000 2.395 706 H HA -0.117 4.442 4.556 0.005 0.000 0.299 706 H C 1.623 177.008 175.328 0.095 0.000 1.070 706 H CA 2.007 58.091 56.048 0.061 0.000 1.356 706 H CB 0.018 29.813 29.762 0.054 0.000 1.401 706 H HN 0.916 nan 8.280 nan 0.000 0.524 707 H N 0.804 119.878 119.070 0.006 0.000 2.352 707 H HA -0.129 4.430 4.556 0.005 0.000 0.299 707 H C 1.707 176.997 175.328 -0.063 0.000 1.097 707 H CA 1.490 57.509 56.048 -0.048 0.000 1.311 707 H CB 0.138 29.902 29.762 0.002 0.000 1.377 707 H HN 0.532 nan 8.280 nan 0.000 0.504 708 N N 0.005 118.653 118.700 -0.086 0.000 2.043 708 N HA -0.173 4.570 4.740 0.005 0.000 0.193 708 N C 2.186 177.608 175.510 -0.147 0.000 1.037 708 N CA 0.900 53.861 53.050 -0.149 0.000 0.851 708 N CB -0.132 38.326 38.487 -0.048 0.000 1.027 708 N HN 0.339 nan 8.380 nan 0.000 0.422 709 A N 1.446 124.201 122.820 -0.108 0.000 1.877 709 A HA -0.098 4.225 4.320 0.005 0.000 0.216 709 A C 2.216 179.710 177.584 -0.150 0.000 1.186 709 A CA 1.033 53.007 52.037 -0.106 0.000 0.620 709 A CB -0.769 18.192 19.000 -0.066 0.000 0.822 709 A HN 0.166 nan 8.150 nan 0.000 0.443 710 L N -0.896 120.191 121.223 -0.226 0.000 1.989 710 L HA -0.226 4.117 4.340 0.005 0.000 0.211 710 L C 2.709 179.506 176.870 -0.121 0.000 1.071 710 L CA 1.903 56.635 54.840 -0.181 0.000 0.749 710 L CB -0.515 41.431 42.059 -0.189 0.000 0.890 710 L HN 0.503 nan 8.230 nan 0.000 0.431 711 E N 0.440 120.525 120.200 -0.190 0.000 2.160 711 E HA -0.267 4.086 4.350 0.005 0.000 0.195 711 E C 2.193 178.728 176.600 -0.109 0.000 0.991 711 E CA 1.361 57.656 56.400 -0.174 0.000 0.810 711 E CB -0.085 29.421 29.700 -0.324 0.000 0.742 711 E HN 0.188 nan 8.360 nan 0.000 0.466 712 R N -0.251 120.181 120.500 -0.113 0.000 2.075 712 R HA -0.117 4.226 4.340 0.005 0.000 0.232 712 R C 1.785 178.038 176.300 -0.078 0.000 1.126 712 R CA 1.599 57.648 56.100 -0.085 0.000 0.963 712 R CB 0.000 30.252 30.300 -0.080 0.000 0.858 712 R HN -0.054 nan 8.270 nan 0.000 0.435 713 K N 0.235 120.589 120.400 -0.075 0.000 2.097 713 K HA -0.108 4.214 4.320 0.005 0.000 0.205 713 K C 1.995 178.581 176.600 -0.023 0.000 1.050 713 K CA 1.240 57.471 56.287 -0.093 0.000 0.938 713 K CB -0.265 32.211 32.500 -0.039 0.000 0.718 713 K HN 0.138 nan 8.250 nan 0.000 0.442 714 R N 0.744 121.279 120.500 0.058 0.000 2.073 714 R HA -0.078 4.265 4.340 0.005 0.000 0.234 714 R C 2.007 178.354 176.300 0.077 0.000 1.134 714 R CA 1.483 57.658 56.100 0.126 0.000 0.952 714 R CB -0.031 30.301 30.300 0.053 0.000 0.850 714 R HN 0.084 nan 8.270 nan 0.000 0.433 715 R N 0.253 120.758 120.500 0.009 0.000 2.081 715 R HA -0.109 4.234 4.340 0.005 0.000 0.235 715 R C 1.884 178.173 176.300 -0.019 0.000 1.131 715 R CA 1.630 57.731 56.100 0.001 0.000 0.960 715 R CB -0.288 29.997 30.300 -0.025 0.000 0.856 715 R HN 0.339 nan 8.270 nan 0.000 0.436 716 D N -0.157 120.194 120.400 -0.082 0.000 2.116 716 D HA -0.172 4.470 4.640 0.005 0.000 0.193 716 D C 1.890 178.116 176.300 -0.123 0.000 0.998 716 D CA 1.283 55.200 54.000 -0.139 0.000 0.836 716 D CB -0.400 40.261 40.800 -0.233 0.000 0.951 716 D HN 0.353 nan 8.370 nan 0.000 0.449 717 H N 0.224 119.284 119.070 -0.016 0.000 2.352 717 H HA -0.030 4.529 4.556 0.004 0.000 0.299 717 H C 2.509 177.829 175.328 -0.013 0.000 1.097 717 H CA 0.644 56.684 56.048 -0.015 0.000 1.311 717 H CB -0.229 29.524 29.762 -0.014 0.000 1.377 717 H HN 0.226 nan 8.280 nan 0.000 0.504 718 I N 0.727 121.373 120.570 0.127 0.000 2.252 718 I HA -0.233 3.940 4.170 0.005 0.000 0.245 718 I C 2.711 178.921 176.117 0.155 0.000 1.102 718 I CA 1.020 62.386 61.300 0.110 0.000 1.385 718 I CB -0.150 37.934 38.000 0.139 0.000 1.064 718 I HN 0.141 nan 8.210 nan 0.000 0.414 719 K N 0.894 121.331 120.400 0.060 0.000 2.026 719 K HA -0.287 4.035 4.320 0.005 0.000 0.208 719 K C 1.987 178.450 176.600 -0.229 0.000 1.048 719 K CA 2.008 58.241 56.287 -0.091 0.000 0.929 719 K CB -0.245 32.163 32.500 -0.155 0.000 0.713 719 K HN 0.246 nan 8.250 nan 0.000 0.439 720 D N 0.075 120.416 120.400 -0.098 0.000 2.123 720 D HA -0.128 4.515 4.640 0.005 0.000 0.196 720 D C 1.587 177.899 176.300 0.019 0.000 0.992 720 D CA 1.458 55.439 54.000 -0.031 0.000 0.833 720 D CB 0.060 40.878 40.800 0.031 0.000 0.954 720 D HN 0.196 nan 8.370 nan 0.000 0.455 721 S N -0.513 115.195 115.700 0.013 0.000 2.368 721 S HA -0.083 4.390 4.470 0.005 0.000 0.224 721 S C 1.908 176.494 174.600 -0.024 0.000 1.029 721 S CA 0.467 58.654 58.200 -0.023 0.000 0.988 721 S CB -0.563 62.582 63.200 -0.092 0.000 0.838 721 S HN 0.304 nan 8.310 nan 0.000 0.462 722 F N 1.572 121.496 119.950 -0.044 0.000 2.126 722 F HA -0.180 4.349 4.527 0.005 0.000 0.299 722 F C 2.420 178.286 175.800 0.111 0.000 1.096 722 F CA 1.694 59.694 58.000 -0.001 0.000 1.255 722 F CB -0.411 38.559 39.000 -0.050 0.000 0.997 722 F HN 0.374 nan 8.300 nan 0.000 0.479 723 H N -2.228 116.963 119.070 0.201 0.000 2.428 723 H HA -0.096 4.463 4.556 0.004 0.000 0.296 723 H C 2.296 177.666 175.328 0.070 0.000 1.062 723 H CA 0.873 56.988 56.048 0.112 0.000 1.350 723 H CB -0.060 29.750 29.762 0.080 0.000 1.403 723 H HN 0.126 nan 8.280 nan 0.000 0.533 724 S N 0.478 116.285 115.700 0.178 0.000 2.428 724 S HA -0.052 4.421 4.470 0.005 0.000 0.230 724 S C 2.030 176.674 174.600 0.073 0.000 1.014 724 S CA 0.344 58.603 58.200 0.098 0.000 0.957 724 S CB 0.081 63.319 63.200 0.064 0.000 0.784 724 S HN 0.321 nan 8.310 nan 0.000 0.499 725 L N 1.200 122.468 121.223 0.075 0.000 2.095 725 L HA 0.054 4.397 4.340 0.005 0.000 0.204 725 L C 2.698 179.614 176.870 0.077 0.000 1.080 725 L CA 0.971 55.844 54.840 0.054 0.000 0.759 725 L CB -0.288 41.780 42.059 0.014 0.000 0.914 725 L HN 0.252 nan 8.230 nan 0.000 0.439 726 R N 0.096 120.666 120.500 0.117 0.000 2.091 726 R HA -0.201 4.141 4.340 0.005 0.000 0.238 726 R C 1.290 177.611 176.300 0.034 0.000 1.136 726 R CA 1.960 58.114 56.100 0.089 0.000 0.959 726 R CB -0.192 30.179 30.300 0.119 0.000 0.856 726 R HN 0.362 nan 8.270 nan 0.000 0.437 727 D N -0.190 120.234 120.400 0.040 0.000 2.378 727 D HA -0.062 4.581 4.640 0.005 0.000 0.227 727 D C 1.238 177.540 176.300 0.004 0.000 1.012 727 D CA 0.990 54.997 54.000 0.012 0.000 0.905 727 D CB 0.402 41.215 40.800 0.021 0.000 0.895 727 D HN 0.349 nan 8.370 nan 0.000 0.532 728 S N -1.069 114.637 115.700 0.010 0.000 2.539 728 S HA 0.112 4.584 4.470 0.005 0.000 0.221 728 S C 0.528 175.101 174.600 -0.044 0.000 0.987 728 S CA -0.434 57.774 58.200 0.014 0.000 0.929 728 S CB 0.508 63.741 63.200 0.054 0.000 0.832 728 S HN -0.126 nan 8.310 nan 0.000 0.492 729 V N 3.740 123.591 119.914 -0.104 0.000 2.350 729 V HA 0.356 4.478 4.120 0.005 0.000 0.276 729 V C -1.573 174.328 176.094 -0.322 0.000 1.028 729 V CA -1.732 60.394 62.300 -0.290 0.000 0.860 729 V CB 1.166 32.904 31.823 -0.142 0.000 0.990 729 V HN 0.123 nan 8.190 nan 0.000 0.453 730 P HA -0.214 nan 4.420 nan 0.000 0.215 730 P C 1.800 178.985 177.300 -0.192 0.000 1.163 730 P CA 1.982 64.908 63.100 -0.290 0.000 0.894 730 P CB 0.100 31.612 31.700 -0.313 0.000 0.791 731 S N -2.165 113.411 115.700 -0.207 0.000 2.547 731 S HA -0.035 4.438 4.470 0.005 0.000 0.235 731 S C 1.591 176.140 174.600 -0.085 0.000 0.980 731 S CA 0.882 59.010 58.200 -0.121 0.000 0.941 731 S CB -1.098 62.040 63.200 -0.102 0.000 0.763 731 S HN 0.093 nan 8.310 nan 0.000 0.532 732 L N -0.412 120.757 121.223 -0.089 0.000 2.624 732 L HA 0.291 4.634 4.340 0.005 0.000 0.222 732 L C 1.248 178.089 176.870 -0.048 0.000 1.046 732 L CA -0.216 54.593 54.840 -0.052 0.000 0.872 732 L CB -0.415 41.627 42.059 -0.029 0.000 1.190 732 L HN 0.292 nan 8.230 nan 0.000 0.487 733 Q N 0.859 120.624 119.800 -0.059 0.000 2.394 733 Q HA -0.035 4.308 4.340 0.005 0.000 0.347 733 Q C 1.210 177.184 176.000 -0.043 0.000 1.144 733 Q CA 1.519 57.294 55.803 -0.046 0.000 1.050 733 Q CB 0.410 29.118 28.738 -0.050 0.000 1.188 733 Q HN 0.424 nan 8.270 nan 0.000 0.406 734 G N 2.933 111.708 108.800 -0.042 0.000 4.655 734 G HA2 -0.365 3.598 3.960 0.005 0.000 0.220 734 G HA3 -0.365 3.598 3.960 0.005 0.000 0.220 734 G C -0.001 174.869 174.900 -0.050 0.000 1.403 734 G CA 0.405 45.479 45.100 -0.043 0.000 0.931 734 G HN 0.741 nan 8.290 nan 0.000 0.654 735 E N 1.178 121.351 120.200 -0.045 0.000 2.569 735 E HA 0.449 4.802 4.350 0.005 0.000 0.258 735 E C 0.164 176.732 176.600 -0.054 0.000 1.390 735 E CA 0.184 56.558 56.400 -0.044 0.000 1.049 735 E CB 0.275 29.954 29.700 -0.036 0.000 1.009 735 E HN 0.450 nan 8.360 nan 0.000 0.580 736 K N -0.052 120.319 120.400 -0.048 0.000 2.206 736 K HA 0.617 4.939 4.320 0.005 0.000 0.264 736 K C -1.099 175.482 176.600 -0.032 0.000 0.967 736 K CA -0.553 55.704 56.287 -0.051 0.000 0.844 736 K CB 1.922 34.393 32.500 -0.049 0.000 1.099 736 K HN 0.462 nan 8.250 nan 0.000 0.441 737 A N 1.431 124.238 122.820 -0.022 0.000 2.486 737 A HA 0.503 4.825 4.320 0.005 0.000 0.300 737 A C -0.286 177.294 177.584 -0.006 0.000 1.048 737 A CA -0.799 51.233 52.037 -0.007 0.000 0.696 737 A CB 1.245 20.249 19.000 0.006 0.000 1.278 737 A HN 0.735 nan 8.150 nan 0.000 0.405 738 S N 1.283 116.973 115.700 -0.016 0.000 2.596 738 S HA 0.221 4.693 4.470 0.005 0.000 0.260 738 S C 1.004 175.571 174.600 -0.056 0.000 1.336 738 S CA -0.078 58.096 58.200 -0.043 0.000 0.993 738 S CB 0.427 63.603 63.200 -0.040 0.000 0.923 738 S HN 0.720 nan 8.310 nan 0.000 0.567 739 R N 0.578 120.983 120.500 -0.159 0.000 2.096 739 R HA -0.079 4.264 4.340 0.005 0.000 0.235 739 R C 2.582 178.885 176.300 0.005 0.000 1.127 739 R CA 1.303 57.252 56.100 -0.252 0.000 0.968 739 R CB -1.000 28.927 30.300 -0.621 0.000 0.861 739 R HN 0.818 nan 8.270 nan 0.000 0.440 740 A N 1.154 123.969 122.820 -0.009 0.000 1.902 740 A HA -0.205 4.117 4.320 0.005 0.000 0.217 740 A C 2.028 179.642 177.584 0.050 0.000 1.181 740 A CA 1.170 53.227 52.037 0.033 0.000 0.623 740 A CB -0.310 18.696 19.000 0.009 0.000 0.818 740 A HN 0.324 nan 8.150 nan 0.000 0.443 741 Q N -0.578 119.243 119.800 0.035 0.000 2.119 741 Q HA -0.059 4.284 4.340 0.005 0.000 0.201 741 Q C 2.040 178.079 176.000 0.065 0.000 0.972 741 Q CA 1.356 57.182 55.803 0.038 0.000 0.847 741 Q CB -0.281 28.468 28.738 0.019 0.000 0.903 741 Q HN 0.732 nan 8.270 nan 0.000 0.433 742 I N 0.643 121.273 120.570 0.100 0.000 2.179 742 I HA -0.296 3.877 4.170 0.005 0.000 0.242 742 I C 2.182 178.387 176.117 0.148 0.000 1.088 742 I CA 1.122 62.510 61.300 0.146 0.000 1.357 742 I CB -0.253 37.902 38.000 0.259 0.000 1.051 742 I HN 0.219 nan 8.210 nan 0.000 0.409 743 L N 0.216 121.542 121.223 0.172 0.000 2.017 743 L HA -0.225 4.118 4.340 0.005 0.000 0.208 743 L C 2.236 179.161 176.870 0.092 0.000 1.073 743 L CA 1.339 56.260 54.840 0.135 0.000 0.745 743 L CB -0.788 41.362 42.059 0.152 0.000 0.894 743 L HN 0.276 nan 8.230 nan 0.000 0.432 744 D N -0.035 120.413 120.400 0.079 0.000 2.117 744 D HA -0.140 4.503 4.640 0.005 0.000 0.198 744 D C 2.194 178.534 176.300 0.067 0.000 0.982 744 D CA 1.002 55.039 54.000 0.062 0.000 0.828 744 D CB -0.108 40.721 40.800 0.048 0.000 0.967 744 D HN 0.142 nan 8.370 nan 0.000 0.464 745 K N 0.811 121.251 120.400 0.067 0.000 2.155 745 K HA 0.090 4.413 4.320 0.005 0.000 0.203 745 K C 1.978 178.643 176.600 0.109 0.000 1.052 745 K CA 0.576 56.904 56.287 0.069 0.000 0.948 745 K CB -0.250 32.273 32.500 0.038 0.000 0.728 745 K HN 0.060 nan 8.250 nan 0.000 0.448 746 A N 0.793 123.678 122.820 0.110 0.000 1.968 746 A HA -0.092 4.230 4.320 0.005 0.000 0.217 746 A C 2.248 179.919 177.584 0.146 0.000 1.169 746 A CA 1.795 53.918 52.037 0.144 0.000 0.638 746 A CB -0.690 18.373 19.000 0.105 0.000 0.812 746 A HN 0.258 nan 8.150 nan 0.000 0.446 747 T N 0.797 115.412 114.554 0.103 0.000 2.737 747 T HA -0.150 4.203 4.350 0.005 0.000 0.265 747 T C 1.831 176.586 174.700 0.091 0.000 1.038 747 T CA 1.637 63.784 62.100 0.078 0.000 1.144 747 T CB -0.351 68.551 68.868 0.057 0.000 0.866 747 T HN 0.880 nan 8.240 nan 0.000 0.434 748 E N 0.147 120.411 120.200 0.107 0.000 2.204 748 E HA -0.183 4.170 4.350 0.005 0.000 0.194 748 E C 2.032 178.751 176.600 0.198 0.000 0.989 748 E CA 0.936 57.407 56.400 0.119 0.000 0.824 748 E CB -0.502 29.254 29.700 0.093 0.000 0.756 748 E HN 0.551 nan 8.360 nan 0.000 0.477 749 Y N 1.823 122.175 120.300 0.086 0.000 2.220 749 Y HA -0.047 4.505 4.550 0.003 0.000 0.291 749 Y C 1.978 177.959 175.900 0.135 0.000 1.129 749 Y CA 0.978 59.162 58.100 0.140 0.000 1.161 749 Y CB -0.139 38.381 38.460 0.100 0.000 0.997 749 Y HN -0.047 nan 8.280 nan 0.000 0.522 750 I N 0.074 120.657 120.570 0.022 0.000 2.226 750 I HA -0.361 3.812 4.170 0.005 0.000 0.245 750 I C 2.388 178.440 176.117 -0.107 0.000 1.100 750 I CA 1.568 62.806 61.300 -0.103 0.000 1.374 750 I CB -0.441 37.547 38.000 -0.020 0.000 1.057 750 I HN 0.324 nan 8.210 nan 0.000 0.413 751 Q N -0.261 119.526 119.800 -0.022 0.000 2.079 751 Q HA -0.256 4.087 4.340 0.005 0.000 0.200 751 Q C 2.222 178.207 176.000 -0.025 0.000 0.974 751 Q CA 1.779 57.570 55.803 -0.020 0.000 0.840 751 Q CB -0.462 28.289 28.738 0.022 0.000 0.898 751 Q HN 0.560 nan 8.270 nan 0.000 0.430 752 Y N 1.188 121.435 120.300 -0.088 0.000 2.181 752 Y HA -0.202 4.350 4.550 0.004 0.000 0.288 752 Y C 2.061 177.866 175.900 -0.159 0.000 1.146 752 Y CA 1.347 59.397 58.100 -0.085 0.000 1.164 752 Y CB -0.136 38.316 38.460 -0.014 0.000 0.982 752 Y HN 0.004 nan 8.280 nan 0.000 0.515 753 M N -0.014 119.265 119.600 -0.536 0.000 2.229 753 M HA -0.130 4.353 4.480 0.005 0.000 0.264 753 M C 2.339 178.397 176.300 -0.403 0.000 1.063 753 M CA 1.541 56.473 55.300 -0.613 0.000 1.114 753 M CB -1.014 31.242 32.600 -0.573 0.000 1.387 753 M HN 0.313 nan 8.290 nan 0.000 0.420 754 R N 0.269 120.605 120.500 -0.274 0.000 2.148 754 R HA -0.066 4.277 4.340 0.005 0.000 0.227 754 R C 2.157 178.360 176.300 -0.162 0.000 1.103 754 R CA 1.112 57.104 56.100 -0.180 0.000 0.983 754 R CB 0.156 30.378 30.300 -0.129 0.000 0.874 754 R HN 0.310 nan 8.270 nan 0.000 0.451 755 R N -0.333 120.050 120.500 -0.195 0.000 2.127 755 R HA -0.016 4.327 4.340 0.005 0.000 0.217 755 R C 2.148 178.329 176.300 -0.200 0.000 1.074 755 R CA 0.920 56.941 56.100 -0.132 0.000 0.991 755 R CB -0.095 30.154 30.300 -0.086 0.000 0.895 755 R HN 0.099 nan 8.270 nan 0.000 0.450 756 K N 0.929 121.080 120.400 -0.415 0.000 2.097 756 K HA -0.078 4.245 4.320 0.005 0.000 0.205 756 K C 1.622 177.829 176.600 -0.655 0.000 1.050 756 K CA 1.159 57.110 56.287 -0.560 0.000 0.938 756 K CB 0.097 32.139 32.500 -0.764 0.000 0.718 756 K HN 0.095 nan 8.250 nan 0.000 0.442 757 N N -0.020 118.429 118.700 -0.417 0.000 2.250 757 N HA -0.144 4.598 4.740 0.005 0.000 0.181 757 N C 1.710 177.153 175.510 -0.112 0.000 1.017 757 N CA 0.931 53.822 53.050 -0.265 0.000 0.866 757 N CB -0.153 38.246 38.487 -0.146 0.000 0.985 757 N HN 0.340 nan 8.380 nan 0.000 0.429 758 H N 0.831 119.802 119.070 -0.164 0.000 2.353 758 H HA 0.012 4.571 4.556 0.004 0.000 0.300 758 H C 1.757 177.048 175.328 -0.061 0.000 1.090 758 H CA 1.936 57.929 56.048 -0.090 0.000 1.327 758 H CB -0.180 29.531 29.762 -0.084 0.000 1.383 758 H HN 0.007 nan 8.280 nan 0.000 0.508 759 T N -0.373 114.137 114.554 -0.073 0.000 2.652 759 T HA -0.186 4.167 4.350 0.005 0.000 0.267 759 T C 1.637 176.344 174.700 0.012 0.000 1.039 759 T CA 1.790 63.856 62.100 -0.057 0.000 1.153 759 T CB -0.460 68.391 68.868 -0.027 0.000 0.863 759 T HN 0.633 nan 8.240 nan 0.000 0.428 760 H N 0.137 119.160 119.070 -0.078 0.000 2.387 760 H HA -0.109 4.449 4.556 0.004 0.000 0.299 760 H C 2.658 177.934 175.328 -0.086 0.000 1.099 760 H CA 1.157 57.164 56.048 -0.069 0.000 1.315 760 H CB 0.048 29.776 29.762 -0.056 0.000 1.380 760 H HN 0.184 nan 8.280 nan 0.000 0.513 761 Q N 1.256 121.062 119.800 0.010 0.000 2.124 761 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 761 Q C 2.266 178.207 176.000 -0.098 0.000 0.977 761 Q CA 1.584 57.351 55.803 -0.059 0.000 0.850 761 Q CB -0.119 28.556 28.738 -0.105 0.000 0.901 761 Q HN 0.513 nan 8.270 nan 0.000 0.429 762 Q N -0.573 119.133 119.800 -0.157 0.000 2.167 762 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 762 Q C 0.935 176.898 176.000 -0.062 0.000 0.970 762 Q CA 1.536 57.259 55.803 -0.133 0.000 0.855 762 Q CB 0.068 28.709 28.738 -0.162 0.000 0.911 762 Q HN 0.458 nan 8.270 nan 0.000 0.438 763 D N 0.467 120.847 120.400 -0.034 0.000 2.103 763 D HA -0.113 4.530 4.640 0.005 0.000 0.199 763 D C 2.009 178.291 176.300 -0.030 0.000 0.978 763 D CA 1.015 55.002 54.000 -0.021 0.000 0.829 763 D CB -0.123 40.671 40.800 -0.009 0.000 0.981 763 D HN 0.349 nan 8.370 nan 0.000 0.464 764 I N 1.549 122.101 120.570 -0.030 0.000 2.099 764 I HA -0.253 3.920 4.170 0.005 0.000 0.239 764 I C 2.041 178.141 176.117 -0.029 0.000 1.066 764 I CA 1.236 62.517 61.300 -0.031 0.000 1.324 764 I CB -0.220 37.765 38.000 -0.024 0.000 1.037 764 I HN -0.111 nan 8.210 nan 0.000 0.401 765 D N 0.498 120.878 120.400 -0.032 0.000 2.263 765 D HA -0.161 4.481 4.640 0.005 0.000 0.208 765 D C 1.615 177.900 176.300 -0.025 0.000 0.971 765 D CA 1.235 55.218 54.000 -0.029 0.000 0.867 765 D CB -0.148 40.632 40.800 -0.034 0.000 0.929 765 D HN 0.356 nan 8.370 nan 0.000 0.492 766 D N 0.021 120.405 120.400 -0.027 0.000 2.103 766 D HA -0.030 4.613 4.640 0.005 0.000 0.199 766 D C 2.258 178.547 176.300 -0.019 0.000 0.978 766 D CA 0.407 54.394 54.000 -0.022 0.000 0.829 766 D CB -0.086 40.701 40.800 -0.021 0.000 0.981 766 D HN 0.140 nan 8.370 nan 0.000 0.464 767 L N 0.430 121.641 121.223 -0.021 0.000 2.127 767 L HA -0.164 4.179 4.340 0.005 0.000 0.211 767 L C 2.146 179.005 176.870 -0.017 0.000 1.089 767 L CA 1.087 55.916 54.840 -0.020 0.000 0.757 767 L CB -0.368 41.676 42.059 -0.024 0.000 0.899 767 L HN 0.051 nan 8.230 nan 0.000 0.434 768 K N -0.128 120.262 120.400 -0.017 0.000 2.097 768 K HA -0.107 4.216 4.320 0.005 0.000 0.205 768 K C 2.278 178.871 176.600 -0.012 0.000 1.050 768 K CA 0.942 57.220 56.287 -0.015 0.000 0.938 768 K CB -0.036 32.455 32.500 -0.015 0.000 0.718 768 K HN 0.293 nan 8.250 nan 0.000 0.442 769 R N 1.069 121.561 120.500 -0.012 0.000 2.070 769 R HA -0.148 4.195 4.340 0.005 0.000 0.233 769 R C 2.412 178.707 176.300 -0.009 0.000 1.137 769 R CA 1.589 57.683 56.100 -0.010 0.000 0.945 769 R CB -0.356 29.938 30.300 -0.010 0.000 0.845 769 R HN 0.307 nan 8.270 nan 0.000 0.430 770 Q N 0.371 120.165 119.800 -0.010 0.000 2.112 770 Q HA -0.174 4.169 4.340 0.005 0.000 0.206 770 Q C 1.755 177.750 176.000 -0.008 0.000 0.987 770 Q CA 1.453 57.250 55.803 -0.009 0.000 0.858 770 Q CB -0.214 28.518 28.738 -0.010 0.000 0.905 770 Q HN 0.355 nan 8.270 nan 0.000 0.420 771 N N 0.366 119.061 118.700 -0.010 0.000 2.216 771 N HA -0.049 4.693 4.740 0.005 0.000 0.183 771 N C 1.608 177.113 175.510 -0.008 0.000 1.017 771 N CA 1.170 54.215 53.050 -0.009 0.000 0.861 771 N CB -0.299 38.182 38.487 -0.010 0.000 0.986 771 N HN 0.241 nan 8.380 nan 0.000 0.428 772 A N 1.121 123.937 122.820 -0.008 0.000 1.972 772 A HA -0.031 4.292 4.320 0.005 0.000 0.219 772 A C 2.275 179.855 177.584 -0.006 0.000 1.169 772 A CA 0.869 52.902 52.037 -0.007 0.000 0.635 772 A CB -0.543 18.453 19.000 -0.007 0.000 0.810 772 A HN 0.192 nan 8.150 nan 0.000 0.446 773 L N -0.964 120.256 121.223 -0.006 0.000 2.095 773 L HA -0.063 4.280 4.340 0.005 0.000 0.204 773 L C 2.445 179.312 176.870 -0.005 0.000 1.080 773 L CA 0.692 55.529 54.840 -0.005 0.000 0.759 773 L CB -0.583 41.474 42.059 -0.005 0.000 0.914 773 L HN 0.317 nan 8.230 nan 0.000 0.439 774 L N -0.127 121.093 121.223 -0.005 0.000 2.127 774 L HA -0.220 4.123 4.340 0.005 0.000 0.211 774 L C 2.526 179.394 176.870 -0.005 0.000 1.089 774 L CA 1.331 56.168 54.840 -0.005 0.000 0.757 774 L CB -0.441 41.615 42.059 -0.005 0.000 0.899 774 L HN 0.348 nan 8.230 nan 0.000 0.434 775 E N -0.439 119.758 120.200 -0.005 0.000 2.028 775 E HA -0.268 4.085 4.350 0.005 0.000 0.190 775 E C 2.101 178.699 176.600 -0.004 0.000 0.984 775 E CA 0.826 57.224 56.400 -0.004 0.000 0.800 775 E CB -0.150 29.547 29.700 -0.005 0.000 0.758 775 E HN 0.441 nan 8.360 nan 0.000 0.448 776 Q N 0.955 120.752 119.800 -0.004 0.000 2.217 776 Q HA -0.294 4.049 4.340 0.005 0.000 0.209 776 Q C 2.053 178.051 176.000 -0.003 0.000 0.988 776 Q CA 1.688 57.489 55.803 -0.003 0.000 0.878 776 Q CB 0.070 28.806 28.738 -0.003 0.000 0.909 776 Q HN 0.357 nan 8.270 nan 0.000 0.424 777 Q N -0.443 119.355 119.800 -0.003 0.000 2.020 777 Q HA -0.017 4.326 4.340 0.005 0.000 0.198 777 Q C 1.145 177.143 176.000 -0.003 0.000 0.974 777 Q CA 0.832 56.633 55.803 -0.003 0.000 0.829 777 Q CB 0.112 28.848 28.738 -0.003 0.000 0.894 777 Q HN 0.170 nan 8.270 nan 0.000 0.433 778 V N 0.000 119.912 119.914 -0.003 0.000 0.000 778 V HA 0.000 4.123 4.120 0.005 0.000 0.000 778 V CA 0.000 62.298 62.300 -0.003 0.000 0.000 778 V CB 0.000 31.821 31.823 -0.003 0.000 0.000 778 V HN 0.000 nan 8.190 nan 0.000 0.000