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 3o6b_1_H DATA FIRST_RESID 748 DATA SEQUENCE QIFLEACIVR IMKAKRNLPH TTLVNECIAQ SHQRFNAKVS MVKRAIDSLI DATA SEQUENCE QKGYLQRGDD GESYAYLA 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 748 Q HA 0.000 nan 4.340 nan 0.000 0.214 748 Q C 0.000 175.755 176.000 -0.409 0.000 1.003 748 Q CA 0.000 55.702 55.803 -0.168 0.000 1.022 748 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 749 I N 3.264 123.695 120.570 -0.232 0.000 2.206 749 I HA 0.259 4.429 4.170 0.000 0.000 0.292 749 I C 0.958 176.981 176.117 -0.157 0.000 1.156 749 I CA -0.159 61.035 61.300 -0.176 0.000 1.356 749 I CB 0.084 38.024 38.000 -0.099 0.000 1.494 749 I HN 0.850 nan 8.210 nan 0.000 0.601 750 F N 4.018 123.691 119.950 -0.461 0.000 2.604 750 F HA -0.020 4.507 4.527 0.000 0.000 0.298 750 F C 1.610 177.296 175.800 -0.191 0.000 1.131 750 F CA 1.225 59.027 58.000 -0.330 0.000 1.457 750 F CB 0.172 38.914 39.000 -0.431 0.000 1.095 750 F HN 0.301 nan 8.300 nan 0.000 0.574 751 L N -0.620 120.561 121.223 -0.070 0.000 2.162 751 L HA -0.078 4.262 4.340 0.000 0.000 0.205 751 L C 2.295 179.095 176.870 -0.118 0.000 1.086 751 L CA 0.709 55.499 54.840 -0.084 0.000 0.778 751 L CB -0.733 41.294 42.059 -0.055 0.000 0.928 751 L HN 0.003 nan 8.230 nan 0.000 0.446 752 E N 1.041 121.171 120.200 -0.117 0.000 2.110 752 E HA -0.200 4.150 4.350 0.000 0.000 0.193 752 E C 2.326 178.835 176.600 -0.151 0.000 0.988 752 E CA 1.368 57.701 56.400 -0.113 0.000 0.804 752 E CB -0.180 29.463 29.700 -0.094 0.000 0.745 752 E HN 0.483 nan 8.360 nan 0.000 0.458 753 A N 1.261 123.969 122.820 -0.187 0.000 1.877 753 A HA -0.193 4.127 4.320 0.000 0.000 0.216 753 A C 2.616 180.053 177.584 -0.245 0.000 1.186 753 A CA 1.514 53.413 52.037 -0.231 0.000 0.620 753 A CB -0.941 17.881 19.000 -0.296 0.000 0.822 753 A HN 0.340 nan 8.150 nan 0.000 0.443 754 C N -0.785 118.357 119.300 -0.262 0.000 2.476 754 C HA -0.002 4.458 4.460 0.000 0.000 0.278 754 C C 2.580 177.476 174.990 -0.156 0.000 1.274 754 C CA 0.745 59.633 59.018 -0.217 0.000 1.713 754 C CB -1.343 26.289 27.740 -0.179 0.000 2.039 754 C HN 0.627 nan 8.230 nan 0.000 0.484 755 I N 1.942 122.431 120.570 -0.135 0.000 2.091 755 I HA -0.241 3.929 4.170 0.000 0.000 0.239 755 I C 2.576 178.615 176.117 -0.130 0.000 1.061 755 I CA 2.289 63.521 61.300 -0.113 0.000 1.317 755 I CB -0.885 37.054 38.000 -0.101 0.000 1.031 755 I HN 0.317 nan 8.210 nan 0.000 0.401 756 V N -0.306 119.520 119.914 -0.146 0.000 2.380 756 V HA -0.272 3.849 4.120 0.000 0.000 0.251 756 V C 2.552 178.501 176.094 -0.241 0.000 1.063 756 V CA 2.086 64.276 62.300 -0.182 0.000 1.055 756 V CB -1.067 30.647 31.823 -0.182 0.000 0.657 756 V HN 0.336 nan 8.190 nan 0.000 0.455 757 R N 0.517 120.897 120.500 -0.200 0.000 2.189 757 R HA 0.155 4.495 4.340 0.000 0.000 0.223 757 R C 1.829 178.022 176.300 -0.178 0.000 1.092 757 R CA 1.618 57.605 56.100 -0.188 0.000 0.989 757 R CB -0.626 29.576 30.300 -0.164 0.000 0.876 757 R HN 0.690 nan 8.270 nan 0.000 0.457 758 I N -1.195 119.277 120.570 -0.164 0.000 2.810 758 I HA -0.085 4.085 4.170 0.000 0.000 0.262 758 I C 1.728 177.752 176.117 -0.156 0.000 1.131 758 I CA 0.290 61.512 61.300 -0.130 0.000 1.453 758 I CB -0.105 37.841 38.000 -0.089 0.000 1.161 758 I HN 0.089 nan 8.210 nan 0.000 0.444 759 M N 1.076 120.562 119.600 -0.190 0.000 2.098 759 M HA -0.140 4.340 4.480 0.000 0.000 0.262 759 M C 2.391 178.336 176.300 -0.591 0.000 1.072 759 M CA 1.736 56.910 55.300 -0.210 0.000 1.133 759 M CB -1.082 31.478 32.600 -0.066 0.000 1.344 759 M HN 0.129 nan 8.290 nan 0.000 0.414 760 K N 0.853 120.611 120.400 -1.069 0.000 2.127 760 K HA -0.158 4.162 4.320 0.000 0.000 0.208 760 K C 1.824 178.010 176.600 -0.690 0.000 1.047 760 K CA 2.133 57.372 56.287 -1.747 0.000 0.927 760 K CB -0.364 31.578 32.500 -0.931 0.000 0.716 760 K HN 0.193 nan 8.250 nan 0.000 0.450 761 A N 0.467 123.055 122.820 -0.386 0.000 1.933 761 A HA -0.072 4.248 4.320 0.000 0.000 0.218 761 A C 1.053 178.565 177.584 -0.120 0.000 1.175 761 A CA 1.416 53.339 52.037 -0.189 0.000 0.628 761 A CB -0.214 18.701 19.000 -0.142 0.000 0.814 761 A HN 0.329 nan 8.150 nan 0.000 0.444 762 K N -0.734 119.595 120.400 -0.118 0.000 2.463 762 K HA 0.418 4.738 4.320 0.000 0.000 0.255 762 K C 0.620 177.234 176.600 0.025 0.000 0.942 762 K CA -0.643 55.626 56.287 -0.029 0.000 0.814 762 K CB 0.965 33.456 32.500 -0.015 0.000 1.122 762 K HN 0.032 nan 8.250 nan 0.000 0.425 763 R N 1.742 122.302 120.500 0.100 0.000 2.152 763 R HA 0.016 4.356 4.340 0.000 0.000 0.232 763 R C -0.262 176.131 176.300 0.155 0.000 1.117 763 R CA 0.947 57.168 56.100 0.202 0.000 0.981 763 R CB -0.369 30.034 30.300 0.173 0.000 0.870 763 R HN 0.677 nan 8.270 nan 0.000 0.451 764 N N -0.034 118.723 118.700 0.095 0.000 2.229 764 N HA 0.510 5.250 4.740 0.000 0.000 0.298 764 N C -1.095 174.453 175.510 0.063 0.000 1.114 764 N CA -0.598 52.503 53.050 0.084 0.000 0.776 764 N CB 2.694 41.218 38.487 0.061 0.000 1.501 764 N HN -0.154 nan 8.380 nan 0.000 0.474 765 L N 1.350 122.616 121.223 0.073 0.000 2.592 765 L HA 0.396 4.736 4.340 0.000 0.000 0.258 765 L C -2.606 174.295 176.870 0.051 0.000 0.926 765 L CA -1.585 53.290 54.840 0.057 0.000 0.885 765 L CB 3.313 45.412 42.059 0.065 0.000 1.380 765 L HN 0.333 nan 8.230 nan 0.000 0.415 766 P HA 0.022 nan 4.420 nan 0.000 0.272 766 P C 0.226 177.549 177.300 0.039 0.000 1.223 766 P CA 0.009 63.108 63.100 -0.003 0.000 0.784 766 P CB 0.995 32.697 31.700 0.003 0.000 0.923 767 H N 2.088 121.092 119.070 -0.111 0.000 2.289 767 H HA -0.188 4.368 4.556 0.000 0.000 0.294 767 H C 1.487 176.872 175.328 0.096 0.000 1.095 767 H CA 3.263 59.322 56.048 0.019 0.000 1.256 767 H CB -0.837 28.879 29.762 -0.077 0.000 1.359 767 H HN 0.321 nan 8.280 nan 0.000 0.487 768 T N -0.602 113.949 114.554 -0.005 0.000 2.699 768 T HA -0.192 4.158 4.350 0.000 0.000 0.268 768 T C 1.947 176.609 174.700 -0.063 0.000 1.036 768 T CA 2.048 64.118 62.100 -0.049 0.000 1.147 768 T CB -0.570 68.322 68.868 0.040 0.000 0.862 768 T HN 0.525 nan 8.240 nan 0.000 0.446 769 T N 2.065 116.604 114.554 -0.024 0.000 2.821 769 T HA 0.020 4.370 4.350 0.000 0.000 0.267 769 T C 1.852 176.535 174.700 -0.029 0.000 1.046 769 T CA 0.600 62.690 62.100 -0.018 0.000 1.139 769 T CB -0.380 68.488 68.868 0.000 0.000 0.871 769 T HN 0.094 nan 8.240 nan 0.000 0.454 770 L N 1.687 122.900 121.223 -0.016 0.000 1.976 770 L HA -0.024 4.316 4.340 0.000 0.000 0.209 770 L C 2.487 179.316 176.870 -0.069 0.000 1.071 770 L CA 1.620 56.453 54.840 -0.012 0.000 0.746 770 L CB -1.043 41.064 42.059 0.081 0.000 0.890 770 L HN 0.077 nan 8.230 nan 0.000 0.432 771 V N 0.556 120.385 119.914 -0.142 0.000 2.252 771 V HA -0.366 3.754 4.120 0.000 0.000 0.249 771 V C 2.559 178.598 176.094 -0.092 0.000 1.056 771 V CA 2.238 64.450 62.300 -0.148 0.000 1.022 771 V CB -1.109 30.567 31.823 -0.245 0.000 0.641 771 V HN 0.654 nan 8.190 nan 0.000 0.445 772 N N -0.052 118.600 118.700 -0.081 0.000 2.069 772 N HA -0.251 4.489 4.740 0.000 0.000 0.191 772 N C 2.024 177.498 175.510 -0.059 0.000 1.031 772 N CA 2.039 55.057 53.050 -0.053 0.000 0.852 772 N CB 0.022 38.489 38.487 -0.032 0.000 1.018 772 N HN 0.638 nan 8.380 nan 0.000 0.423 773 E N -0.035 120.133 120.200 -0.054 0.000 2.150 773 E HA -0.110 4.240 4.350 0.000 0.000 0.193 773 E C 2.218 178.775 176.600 -0.071 0.000 0.985 773 E CA 0.666 57.033 56.400 -0.055 0.000 0.814 773 E CB -0.139 29.535 29.700 -0.043 0.000 0.752 773 E HN 0.359 nan 8.360 nan 0.000 0.466 774 C N -0.138 119.120 119.300 -0.069 0.000 2.453 774 C HA -0.049 4.411 4.460 0.000 0.000 0.277 774 C C 2.421 177.368 174.990 -0.071 0.000 1.262 774 C CA 0.552 59.533 59.018 -0.062 0.000 1.718 774 C CB -0.869 26.836 27.740 -0.059 0.000 2.031 774 C HN 0.476 nan 8.230 nan 0.000 0.480 775 I N 1.188 121.700 120.570 -0.097 0.000 2.286 775 I HA -0.177 3.993 4.170 0.000 0.000 0.248 775 I C 2.744 178.617 176.117 -0.407 0.000 1.115 775 I CA 1.447 62.661 61.300 -0.143 0.000 1.392 775 I CB -0.484 37.468 38.000 -0.080 0.000 1.065 775 I HN 0.397 nan 8.210 nan 0.000 0.418 776 A N 0.264 122.853 122.820 -0.384 0.000 1.858 776 A HA -0.270 4.050 4.320 0.000 0.000 0.216 776 A C 2.220 179.572 177.584 -0.388 0.000 1.190 776 A CA 1.613 53.316 52.037 -0.555 0.000 0.617 776 A CB -0.650 18.246 19.000 -0.173 0.000 0.827 776 A HN 0.454 nan 8.150 nan 0.000 0.443 777 Q N 0.031 119.754 119.800 -0.128 0.000 2.437 777 Q HA -0.062 4.279 4.340 0.000 0.000 0.210 777 Q C 1.714 177.838 176.000 0.207 0.000 0.972 777 Q CA 1.146 56.977 55.803 0.047 0.000 0.903 777 Q CB -0.114 28.653 28.738 0.048 0.000 0.967 777 Q HN 0.786 nan 8.270 nan 0.000 0.486 778 S N -1.892 113.867 115.700 0.098 0.000 2.660 778 S HA 0.052 4.522 4.470 0.000 0.000 0.227 778 S C 0.774 175.435 174.600 0.102 0.000 0.948 778 S CA -0.259 58.038 58.200 0.163 0.000 0.948 778 S CB -0.096 63.191 63.200 0.146 0.000 0.779 778 S HN 0.418 nan 8.310 nan 0.000 0.487 779 H N 1.635 120.739 119.070 0.056 0.000 2.403 779 H HA 0.046 4.602 4.556 0.000 0.000 0.298 779 H C 2.077 177.385 175.328 -0.032 0.000 1.059 779 H CA 1.249 57.303 56.048 0.011 0.000 1.363 779 H CB 0.179 29.954 29.762 0.021 0.000 1.410 779 H HN 0.654 nan 8.280 nan 0.000 0.528 780 Q N -0.055 119.805 119.800 0.099 0.000 2.365 780 Q HA 0.109 4.449 4.340 0.000 0.000 0.203 780 Q C 0.887 176.808 176.000 -0.131 0.000 0.929 780 Q CA 0.252 56.056 55.803 0.001 0.000 0.948 780 Q CB 0.731 29.496 28.738 0.046 0.000 1.043 780 Q HN 0.205 nan 8.270 nan 0.000 0.505 781 R N -0.788 119.559 120.500 -0.255 0.000 4.126 781 R HA 0.254 4.594 4.340 0.000 0.000 0.128 781 R C 0.809 176.729 176.300 -0.635 0.000 0.687 781 R CA 0.595 56.382 56.100 -0.521 0.000 1.049 781 R CB -0.187 29.631 30.300 -0.803 0.000 1.559 781 R HN 0.215 nan 8.270 nan 0.000 0.455 782 F N 0.990 120.727 119.950 -0.355 0.000 2.727 782 F HA 0.270 4.797 4.527 0.000 0.000 0.302 782 F C 0.370 176.119 175.800 -0.085 0.000 1.107 782 F CA -0.232 57.652 58.000 -0.194 0.000 1.277 782 F CB 0.152 39.037 39.000 -0.192 0.000 1.079 782 F HN 0.054 nan 8.300 nan 0.000 0.594 783 N N 1.728 120.496 118.700 0.114 0.000 2.650 783 N HA -0.218 4.522 4.740 0.000 0.000 0.272 783 N C -0.297 175.287 175.510 0.124 0.000 1.058 783 N CA 0.403 53.535 53.050 0.137 0.000 0.765 783 N CB -0.707 37.836 38.487 0.094 0.000 0.902 783 N HN 0.342 nan 8.380 nan 0.000 0.551 784 A N 1.682 124.573 122.820 0.118 0.000 2.386 784 A HA 0.448 4.768 4.320 0.000 0.000 0.248 784 A C 0.781 178.404 177.584 0.065 0.000 1.082 784 A CA -0.079 52.008 52.037 0.085 0.000 0.789 784 A CB 0.496 19.533 19.000 0.062 0.000 1.025 784 A HN 0.394 nan 8.150 nan 0.000 0.490 785 K N 0.628 121.060 120.400 0.053 0.000 2.179 785 K HA 0.326 4.646 4.320 0.000 0.000 0.238 785 K C 1.618 178.240 176.600 0.037 0.000 1.033 785 K CA -0.531 55.784 56.287 0.046 0.000 0.926 785 K CB 0.436 32.961 32.500 0.042 0.000 1.151 785 K HN 0.349 nan 8.250 nan 0.000 0.492 786 V N 0.783 120.721 119.914 0.039 0.000 2.261 786 V HA -0.245 3.875 4.120 0.000 0.000 0.246 786 V C 2.249 178.370 176.094 0.046 0.000 1.047 786 V CA 1.977 64.302 62.300 0.042 0.000 1.015 786 V CB -0.601 31.255 31.823 0.054 0.000 0.642 786 V HN 0.657 nan 8.190 nan 0.000 0.446 787 S N 0.352 116.078 115.700 0.044 0.000 2.368 787 S HA -0.323 4.147 4.470 0.000 0.000 0.226 787 S C 1.957 176.575 174.600 0.030 0.000 1.044 787 S CA 2.443 60.667 58.200 0.040 0.000 1.062 787 S CB -0.528 62.692 63.200 0.033 0.000 0.931 787 S HN 0.545 nan 8.310 nan 0.000 0.440 788 M N 0.704 120.318 119.600 0.024 0.000 2.195 788 M HA -0.102 4.379 4.480 0.000 0.000 0.260 788 M C 2.042 178.342 176.300 -0.000 0.000 1.066 788 M CA 1.061 56.367 55.300 0.011 0.000 1.089 788 M CB -0.699 31.910 32.600 0.015 0.000 1.377 788 M HN 0.151 nan 8.290 nan 0.000 0.411 789 V N 0.189 120.105 119.914 0.004 0.000 2.346 789 V HA -0.183 3.937 4.120 0.000 0.000 0.244 789 V C 2.400 178.488 176.094 -0.010 0.000 1.037 789 V CA 1.461 63.753 62.300 -0.013 0.000 1.029 789 V CB -0.646 31.165 31.823 -0.019 0.000 0.663 789 V HN 0.376 nan 8.190 nan 0.000 0.454 790 K N 0.309 120.725 120.400 0.027 0.000 2.074 790 K HA -0.244 4.076 4.320 0.000 0.000 0.209 790 K C 2.272 178.879 176.600 0.011 0.000 1.048 790 K CA 1.714 58.032 56.287 0.051 0.000 0.926 790 K CB -0.414 32.142 32.500 0.093 0.000 0.713 790 K HN 0.342 nan 8.250 nan 0.000 0.444 791 R N 0.704 121.209 120.500 0.007 0.000 2.091 791 R HA -0.137 4.203 4.340 0.000 0.000 0.238 791 R C 2.182 178.470 176.300 -0.019 0.000 1.136 791 R CA 1.563 57.661 56.100 -0.002 0.000 0.959 791 R CB -0.179 30.120 30.300 -0.001 0.000 0.856 791 R HN 0.212 nan 8.270 nan 0.000 0.437 792 A N 0.426 123.227 122.820 -0.032 0.000 2.014 792 A HA -0.029 4.291 4.320 0.000 0.000 0.218 792 A C 2.070 179.613 177.584 -0.068 0.000 1.163 792 A CA 0.810 52.819 52.037 -0.047 0.000 0.652 792 A CB -0.283 18.684 19.000 -0.056 0.000 0.808 792 A HN 0.340 nan 8.150 nan 0.000 0.449 793 I N -0.270 120.244 120.570 -0.094 0.000 2.179 793 I HA -0.249 3.921 4.170 0.000 0.000 0.242 793 I C 2.267 178.295 176.117 -0.148 0.000 1.088 793 I CA 1.910 63.097 61.300 -0.189 0.000 1.357 793 I CB -0.245 37.602 38.000 -0.255 0.000 1.051 793 I HN 0.362 nan 8.210 nan 0.000 0.409 794 D N -0.111 120.243 120.400 -0.076 0.000 2.117 794 D HA -0.194 4.446 4.640 0.000 0.000 0.198 794 D C 2.295 178.582 176.300 -0.021 0.000 0.982 794 D CA 1.447 55.425 54.000 -0.036 0.000 0.828 794 D CB 0.050 40.844 40.800 -0.010 0.000 0.967 794 D HN 0.092 nan 8.370 nan 0.000 0.464 795 S N -0.781 114.908 115.700 -0.018 0.000 2.359 795 S HA -0.122 4.348 4.470 0.000 0.000 0.222 795 S C 2.000 176.614 174.600 0.023 0.000 1.038 795 S CA 1.050 59.250 58.200 -0.000 0.000 1.051 795 S CB -0.507 62.690 63.200 -0.005 0.000 0.944 795 S HN 0.349 nan 8.310 nan 0.000 0.433 796 L N 1.052 122.289 121.223 0.023 0.000 2.549 796 L HA -0.016 4.324 4.340 0.000 0.000 0.230 796 L C 1.930 178.851 176.870 0.084 0.000 1.162 796 L CA 0.344 55.239 54.840 0.091 0.000 0.834 796 L CB -0.314 41.778 42.059 0.055 0.000 0.947 796 L HN 0.399 nan 8.230 nan 0.000 0.452 797 I N -0.811 119.770 120.570 0.018 0.000 2.731 797 I HA -0.149 4.021 4.170 0.000 0.000 0.260 797 I C 2.343 178.458 176.117 -0.003 0.000 1.138 797 I CA 0.967 62.271 61.300 0.007 0.000 1.461 797 I CB -0.262 37.734 38.000 -0.006 0.000 1.128 797 I HN 0.361 nan 8.210 nan 0.000 0.438 798 Q N 1.067 120.865 119.800 -0.003 0.000 2.230 798 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 798 Q C 1.691 177.669 176.000 -0.036 0.000 0.963 798 Q CA 1.057 56.851 55.803 -0.014 0.000 0.866 798 Q CB 0.268 29.002 28.738 -0.006 0.000 0.931 798 Q HN 0.375 nan 8.270 nan 0.000 0.452 799 K N -1.240 119.141 120.400 -0.031 0.000 2.459 799 K HA 0.060 4.380 4.320 0.000 0.000 0.193 799 K C 0.815 177.240 176.600 -0.291 0.000 1.030 799 K CA 0.574 56.804 56.287 -0.095 0.000 1.026 799 K CB 0.473 32.996 32.500 0.038 0.000 0.809 799 K HN 0.347 nan 8.250 nan 0.000 0.504 800 G N 0.683 109.355 108.800 -0.213 0.000 2.132 800 G HA2 -0.284 3.676 3.960 0.000 0.000 0.234 800 G HA3 -0.284 3.676 3.960 0.000 0.000 0.234 800 G C 0.363 175.072 174.900 -0.318 0.000 0.989 800 G CA -0.040 44.901 45.100 -0.266 0.000 0.676 800 G HN 0.417 nan 8.290 nan 0.000 0.522 801 Y N -0.543 119.744 120.300 -0.022 0.000 2.478 801 Y HA 0.566 5.116 4.550 0.000 0.000 0.261 801 Y C 1.497 177.403 175.900 0.010 0.000 1.127 801 Y CA 0.063 58.153 58.100 -0.016 0.000 1.288 801 Y CB 0.607 39.081 38.460 0.023 0.000 1.084 801 Y HN 0.234 nan 8.280 nan 0.000 0.530 802 L N 0.344 121.645 121.223 0.130 0.000 2.409 802 L HA 0.406 4.747 4.340 0.000 0.000 0.262 802 L C -0.835 176.088 176.870 0.087 0.000 0.992 802 L CA -0.751 54.158 54.840 0.115 0.000 0.817 802 L CB 2.715 44.817 42.059 0.072 0.000 1.350 802 L HN -0.025 nan 8.230 nan 0.000 0.411 803 Q N 1.283 121.156 119.800 0.123 0.000 2.495 803 Q HA 0.569 4.909 4.340 0.000 0.000 0.283 803 Q C -1.148 174.965 176.000 0.189 0.000 1.097 803 Q CA -1.012 54.858 55.803 0.112 0.000 0.836 803 Q CB 2.902 31.682 28.738 0.070 0.000 1.426 803 Q HN 0.450 nan 8.270 nan 0.000 0.459 804 R N 0.119 120.699 120.500 0.134 0.000 2.320 804 R HA 0.350 4.690 4.340 0.000 0.000 0.319 804 R C -0.043 176.278 176.300 0.034 0.000 0.969 804 R CA -0.448 55.722 56.100 0.116 0.000 0.857 804 R CB 1.306 31.665 30.300 0.099 0.000 1.160 804 R HN 0.751 nan 8.270 nan 0.000 0.491 805 G N 1.440 110.243 108.800 0.006 0.000 2.670 805 G HA2 -0.156 3.804 3.960 0.000 0.000 0.233 805 G HA3 -0.156 3.804 3.960 0.000 0.000 0.233 805 G C 0.399 175.284 174.900 -0.024 0.000 1.251 805 G CA -0.327 44.767 45.100 -0.011 0.000 0.849 805 G HN 0.600 nan 8.290 nan 0.000 0.588 806 D N 0.357 120.747 120.400 -0.016 0.000 2.310 806 D HA -0.086 4.554 4.640 0.000 0.000 0.212 806 D C 1.855 178.138 176.300 -0.029 0.000 0.965 806 D CA 0.928 54.917 54.000 -0.018 0.000 0.879 806 D CB 0.078 40.872 40.800 -0.011 0.000 0.921 806 D HN 0.516 nan 8.370 nan 0.000 0.510 807 D N 0.518 120.895 120.400 -0.038 0.000 2.092 807 D HA -0.134 4.506 4.640 0.000 0.000 0.193 807 D C 1.694 177.960 176.300 -0.058 0.000 0.994 807 D CA 1.784 55.757 54.000 -0.045 0.000 0.828 807 D CB 0.028 40.796 40.800 -0.053 0.000 0.963 807 D HN 0.379 nan 8.370 nan 0.000 0.450 808 G N 1.306 110.056 108.800 -0.083 0.000 2.138 808 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 808 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 808 G C 0.328 175.137 174.900 -0.152 0.000 0.998 808 G CA 0.406 45.449 45.100 -0.096 0.000 0.668 808 G HN 0.516 nan 8.290 nan 0.000 0.516 809 E N -0.804 119.290 120.200 -0.178 0.000 3.085 809 E HA 0.441 4.791 4.350 0.000 0.000 0.179 809 E C 0.101 176.554 176.600 -0.245 0.000 0.951 809 E CA 0.291 56.569 56.400 -0.203 0.000 1.326 809 E CB 0.233 29.871 29.700 -0.103 0.000 1.043 809 E HN 0.954 nan 8.360 nan 0.000 0.457 810 S N -0.327 115.164 115.700 -0.349 0.000 2.579 810 S HA 0.649 5.119 4.470 0.000 0.000 0.272 810 S C -1.235 173.128 174.600 -0.395 0.000 1.141 810 S CA -0.703 57.314 58.200 -0.305 0.000 0.843 810 S CB 0.887 64.024 63.200 -0.104 0.000 1.122 810 S HN 0.229 nan 8.310 nan 0.000 0.468 811 Y N 0.082 120.424 120.300 0.070 0.000 2.425 811 Y HA 0.750 5.300 4.550 0.000 0.000 0.344 811 Y C 0.233 176.178 175.900 0.075 0.000 0.969 811 Y CA -0.980 57.163 58.100 0.071 0.000 1.052 811 Y CB 2.283 40.793 38.460 0.083 0.000 1.215 811 Y HN 1.068 nan 8.280 nan 0.000 0.451 812 A N 2.384 125.343 122.820 0.231 0.000 2.330 812 A HA 0.515 4.835 4.320 0.000 0.000 0.327 812 A C -1.675 176.035 177.584 0.211 0.000 1.155 812 A CA -0.664 51.481 52.037 0.181 0.000 0.803 812 A CB 0.441 19.509 19.000 0.113 0.000 1.208 812 A HN 0.719 nan 8.150 nan 0.000 0.477 813 Y N 2.587 122.934 120.300 0.077 0.000 2.359 813 Y HA 0.496 5.046 4.550 0.000 0.000 0.330 813 Y C -0.850 175.093 175.900 0.072 0.000 1.143 813 Y CA -0.283 57.859 58.100 0.070 0.000 1.318 813 Y CB 0.395 38.883 38.460 0.046 0.000 1.234 813 Y HN 0.517 nan 8.280 nan 0.000 0.522 814 L N 5.027 126.010 121.223 -0.401 0.000 2.313 814 L HA 0.748 5.088 4.340 0.000 0.000 0.268 814 L C 0.283 176.821 176.870 -0.554 0.000 1.010 814 L CA -0.710 53.889 54.840 -0.403 0.000 0.814 814 L CB 1.221 43.197 42.059 -0.139 0.000 1.304 814 L HN 0.898 nan 8.230 nan 0.000 0.441 815 A N 0.000 122.636 122.820 -0.307 0.000 0.000 815 A HA 0.000 4.320 4.320 0.000 0.000 0.000 815 A CA 0.000 51.927 52.037 -0.183 0.000 0.000 815 A CB 0.000 18.935 19.000 -0.109 0.000 0.000 815 A HN 0.000 nan 8.150 nan 0.000 0.000