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_B DATA FIRST_RESID 746 DATA SEQUENCE ERQIFLEACI VRIMKAKRNL PHTTLVNECI AQSHQRFNAK VSMVKRAIDS DATA SEQUENCE LIQKGYLQRG DDGESYAYLA 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 746 E HA 0.000 nan 4.350 nan 0.000 0.000 746 E C 0.000 176.640 176.600 0.067 0.000 0.000 746 E CA 0.000 56.431 56.400 0.051 0.000 0.000 746 E CB 0.000 29.723 29.700 0.038 0.000 0.000 747 R N 0.788 121.347 120.500 0.098 0.000 3.057 747 R HA 0.415 4.755 4.340 -0.001 0.000 0.291 747 R C 0.203 176.594 176.300 0.151 0.000 1.394 747 R CA -0.352 55.820 56.100 0.120 0.000 1.630 747 R CB 0.775 31.158 30.300 0.138 0.000 1.268 747 R HN 0.096 nan 8.270 nan 0.000 0.621 748 Q N 0.582 120.445 119.800 0.106 0.000 2.319 748 Q HA 0.169 4.508 4.340 -0.001 0.000 0.202 748 Q C 1.668 177.692 176.000 0.041 0.000 0.896 748 Q CA 0.239 56.093 55.803 0.084 0.000 0.942 748 Q CB 0.443 29.215 28.738 0.056 0.000 1.083 748 Q HN 0.412 nan 8.270 nan 0.000 0.510 749 I N 0.031 120.634 120.570 0.056 0.000 2.264 749 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 749 I C 1.927 178.053 176.117 0.015 0.000 1.111 749 I CA 1.293 62.609 61.300 0.028 0.000 1.382 749 I CB -1.052 36.978 38.000 0.050 0.000 1.060 749 I HN 0.291 nan 8.210 nan 0.000 0.418 750 F N 1.876 121.798 119.950 -0.046 0.000 2.126 750 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 750 F C 2.307 178.053 175.800 -0.090 0.000 1.096 750 F CA 1.496 59.453 58.000 -0.072 0.000 1.255 750 F CB -0.666 38.276 39.000 -0.098 0.000 0.997 750 F HN -0.062 nan 8.300 nan 0.000 0.479 751 L N 0.358 121.362 121.223 -0.364 0.000 2.012 751 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 751 L C 2.569 179.210 176.870 -0.381 0.000 1.073 751 L CA 2.037 56.616 54.840 -0.433 0.000 0.748 751 L CB -0.788 41.169 42.059 -0.170 0.000 0.891 751 L HN 0.189 nan 8.230 nan 0.000 0.431 752 E N -0.283 119.764 120.200 -0.254 0.000 2.051 752 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 752 E C 2.285 178.699 176.600 -0.310 0.000 0.991 752 E CA 1.130 57.384 56.400 -0.245 0.000 0.799 752 E CB -0.222 29.372 29.700 -0.177 0.000 0.748 752 E HN 0.524 nan 8.360 nan 0.000 0.449 753 A N 0.981 123.624 122.820 -0.295 0.000 1.917 753 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 753 A C 2.430 179.810 177.584 -0.341 0.000 1.182 753 A CA 1.598 53.472 52.037 -0.271 0.000 0.633 753 A CB -1.186 17.711 19.000 -0.172 0.000 0.819 753 A HN 0.483 nan 8.150 nan 0.000 0.448 754 C N -0.331 118.647 119.300 -0.536 0.000 2.453 754 C HA -0.064 4.396 4.460 -0.001 0.000 0.277 754 C C 2.567 177.357 174.990 -0.334 0.000 1.262 754 C CA 1.016 59.720 59.018 -0.524 0.000 1.718 754 C CB -1.203 26.036 27.740 -0.836 0.000 2.031 754 C HN 0.577 nan 8.230 nan 0.000 0.480 755 I N 0.858 121.238 120.570 -0.316 0.000 2.127 755 I HA -0.133 4.037 4.170 -0.001 0.000 0.241 755 I C 2.794 178.777 176.117 -0.224 0.000 1.075 755 I CA 1.773 62.931 61.300 -0.238 0.000 1.334 755 I CB -1.905 35.960 38.000 -0.224 0.000 1.040 755 I HN 0.338 nan 8.210 nan 0.000 0.405 756 V N 1.183 120.939 119.914 -0.264 0.000 2.490 756 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 756 V C 2.792 178.712 176.094 -0.290 0.000 1.061 756 V CA 1.775 63.914 62.300 -0.269 0.000 1.064 756 V CB -0.472 31.148 31.823 -0.338 0.000 0.670 756 V HN 0.368 nan 8.190 nan 0.000 0.461 757 R N -0.497 119.862 120.500 -0.236 0.000 2.066 757 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 757 R C 2.196 178.382 176.300 -0.191 0.000 1.131 757 R CA 2.038 58.024 56.100 -0.190 0.000 0.955 757 R CB -0.185 30.022 30.300 -0.154 0.000 0.851 757 R HN 0.485 nan 8.270 nan 0.000 0.432 758 I N 0.473 120.935 120.570 -0.180 0.000 2.353 758 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 758 I C 2.206 178.226 176.117 -0.161 0.000 1.119 758 I CA 1.099 62.313 61.300 -0.144 0.000 1.417 758 I CB -0.757 37.172 38.000 -0.119 0.000 1.078 758 I HN 0.246 nan 8.210 nan 0.000 0.421 759 M N 0.324 119.801 119.600 -0.205 0.000 2.319 759 M HA -0.119 4.361 4.480 -0.001 0.000 0.265 759 M C 2.144 178.171 176.300 -0.455 0.000 1.068 759 M CA 1.174 56.351 55.300 -0.206 0.000 1.118 759 M CB -0.931 31.615 32.600 -0.091 0.000 1.395 759 M HN 0.218 nan 8.290 nan 0.000 0.435 760 K N 0.237 120.226 120.400 -0.686 0.000 2.062 760 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 760 K C 1.959 178.361 176.600 -0.329 0.000 1.051 760 K CA 1.287 57.062 56.287 -0.853 0.000 0.941 760 K CB 0.098 32.212 32.500 -0.644 0.000 0.719 760 K HN 0.156 nan 8.250 nan 0.000 0.440 761 A N 1.561 124.250 122.820 -0.218 0.000 1.854 761 A HA -0.093 4.227 4.320 -0.001 0.000 0.214 761 A C 1.938 179.476 177.584 -0.078 0.000 1.192 761 A CA 1.276 53.245 52.037 -0.113 0.000 0.611 761 A CB -0.309 18.636 19.000 -0.092 0.000 0.832 761 A HN 0.157 nan 8.150 nan 0.000 0.442 762 K N -1.515 118.837 120.400 -0.080 0.000 2.062 762 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 762 K C 0.272 176.869 176.600 -0.006 0.000 1.051 762 K CA 0.739 57.003 56.287 -0.037 0.000 0.941 762 K CB -0.116 32.365 32.500 -0.032 0.000 0.719 762 K HN 0.439 nan 8.250 nan 0.000 0.440 763 R N 0.221 120.721 120.500 0.001 0.000 3.936 763 R HA -0.134 4.206 4.340 -0.001 0.000 0.366 763 R C -0.715 175.643 176.300 0.098 0.000 1.158 763 R CA 0.389 56.536 56.100 0.080 0.000 0.969 763 R CB -2.083 28.262 30.300 0.074 0.000 1.504 763 R HN 0.368 nan 8.270 nan 0.000 0.538 764 N N -0.650 118.100 118.700 0.084 0.000 8.043 764 N HA 0.140 4.880 4.740 -0.001 0.000 0.071 764 N C -1.246 174.299 175.510 0.059 0.000 0.831 764 N CA -0.091 53.009 53.050 0.083 0.000 1.320 764 N CB 0.516 39.041 38.487 0.063 0.000 1.148 764 N HN 0.079 nan 8.380 nan 0.000 1.408 765 L N 1.939 123.204 121.223 0.071 0.000 2.397 765 L HA 0.704 5.043 4.340 -0.001 0.000 0.251 765 L C -2.414 174.466 176.870 0.016 0.000 1.064 765 L CA -1.781 53.085 54.840 0.044 0.000 0.859 765 L CB 2.666 44.757 42.059 0.053 0.000 1.468 765 L HN 0.227 nan 8.230 nan 0.000 0.411 766 P HA 0.221 nan 4.420 nan 0.000 0.284 766 P C -0.220 177.061 177.300 -0.033 0.000 1.258 766 P CA -0.350 62.730 63.100 -0.035 0.000 0.824 766 P CB 0.912 32.603 31.700 -0.015 0.000 1.038 767 H N 1.424 120.393 119.070 -0.168 0.000 2.289 767 H HA -0.196 4.359 4.556 -0.001 0.000 0.296 767 H C 1.599 176.953 175.328 0.043 0.000 1.091 767 H CA 3.210 59.203 56.048 -0.091 0.000 1.274 767 H CB -0.590 29.084 29.762 -0.147 0.000 1.364 767 H HN 0.412 nan 8.280 nan 0.000 0.490 768 T N -2.934 111.591 114.554 -0.048 0.000 2.684 768 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 768 T C 2.103 176.749 174.700 -0.091 0.000 1.036 768 T CA 1.947 64.007 62.100 -0.067 0.000 1.148 768 T CB -1.108 67.780 68.868 0.034 0.000 0.863 768 T HN 0.384 nan 8.240 nan 0.000 0.436 769 T N 2.691 117.214 114.554 -0.052 0.000 2.580 769 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 769 T C 1.841 176.509 174.700 -0.053 0.000 1.063 769 T CA 1.764 63.841 62.100 -0.037 0.000 1.170 769 T CB -0.743 68.115 68.868 -0.018 0.000 0.863 769 T HN 0.353 nan 8.240 nan 0.000 0.418 770 L N 1.163 122.356 121.223 -0.050 0.000 2.046 770 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 770 L C 2.476 179.285 176.870 -0.101 0.000 1.077 770 L CA 1.370 56.181 54.840 -0.047 0.000 0.747 770 L CB -0.805 41.270 42.059 0.027 0.000 0.896 770 L HN 0.132 nan 8.230 nan 0.000 0.432 771 V N 0.178 119.973 119.914 -0.198 0.000 2.720 771 V HA -0.230 3.890 4.120 -0.001 0.000 0.256 771 V C 1.901 177.934 176.094 -0.101 0.000 1.082 771 V CA 2.238 64.415 62.300 -0.206 0.000 1.101 771 V CB -0.643 30.948 31.823 -0.386 0.000 0.693 771 V HN 0.669 nan 8.190 nan 0.000 0.479 772 N N -0.368 118.285 118.700 -0.078 0.000 2.499 772 N HA 0.006 4.746 4.740 -0.001 0.000 0.182 772 N C 1.699 177.191 175.510 -0.030 0.000 1.034 772 N CA 0.916 53.944 53.050 -0.037 0.000 0.882 772 N CB -0.348 38.124 38.487 -0.025 0.000 1.125 772 N HN 0.465 nan 8.380 nan 0.000 0.436 773 E N 0.897 121.075 120.200 -0.037 0.000 2.160 773 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 773 E C 1.894 178.471 176.600 -0.037 0.000 0.991 773 E CA 0.789 57.170 56.400 -0.031 0.000 0.810 773 E CB -0.469 29.210 29.700 -0.034 0.000 0.742 773 E HN 0.335 nan 8.360 nan 0.000 0.466 774 C N -0.444 118.824 119.300 -0.055 0.000 2.466 774 C HA 0.124 4.584 4.460 -0.001 0.000 0.278 774 C C 2.567 177.532 174.990 -0.043 0.000 1.288 774 C CA 0.497 59.470 59.018 -0.074 0.000 1.722 774 C CB -1.158 26.517 27.740 -0.108 0.000 2.017 774 C HN 0.660 nan 8.230 nan 0.000 0.488 775 I N 1.177 121.734 120.570 -0.023 0.000 2.286 775 I HA -0.054 4.115 4.170 -0.001 0.000 0.248 775 I C 2.567 178.708 176.117 0.041 0.000 1.115 775 I CA 1.513 62.821 61.300 0.014 0.000 1.392 775 I CB -0.432 37.575 38.000 0.012 0.000 1.065 775 I HN 0.434 nan 8.210 nan 0.000 0.418 776 A N 1.517 124.350 122.820 0.022 0.000 1.885 776 A HA -0.332 3.987 4.320 -0.001 0.000 0.215 776 A C 1.971 179.577 177.584 0.037 0.000 1.255 776 A CA 2.385 54.438 52.037 0.027 0.000 0.692 776 A CB -1.284 17.721 19.000 0.008 0.000 0.842 776 A HN 0.738 nan 8.150 nan 0.000 0.465 777 Q N -0.349 119.466 119.800 0.025 0.000 2.344 777 Q HA 0.168 4.507 4.340 -0.001 0.000 0.212 777 Q C 1.312 177.376 176.000 0.107 0.000 0.943 777 Q CA 0.873 56.700 55.803 0.040 0.000 0.955 777 Q CB -0.077 28.676 28.738 0.025 0.000 1.000 777 Q HN 0.484 nan 8.270 nan 0.000 0.488 778 S N -0.199 115.564 115.700 0.106 0.000 2.398 778 S HA -0.086 4.383 4.470 -0.001 0.000 0.220 778 S C 1.136 175.870 174.600 0.224 0.000 1.046 778 S CA 0.002 58.312 58.200 0.182 0.000 0.953 778 S CB -0.266 62.978 63.200 0.074 0.000 0.856 778 S HN 0.768 nan 8.310 nan 0.000 0.506 779 H N 0.459 119.544 119.070 0.024 0.000 1.623 779 H HA -0.019 4.536 4.556 -0.001 0.000 0.313 779 H C 0.642 175.924 175.328 -0.077 0.000 2.094 779 H CA 1.338 57.365 56.048 -0.035 0.000 1.296 779 H CB 0.082 29.843 29.762 -0.002 0.000 1.646 779 H HN 0.295 nan 8.280 nan 0.000 0.430 780 Q N -1.714 117.612 119.800 -0.790 0.000 2.347 780 Q HA -0.190 4.149 4.340 -0.001 0.000 0.159 780 Q C 1.159 176.961 176.000 -0.331 0.000 0.568 780 Q CA 1.734 57.146 55.803 -0.652 0.000 1.340 780 Q CB -1.042 27.491 28.738 -0.343 0.000 1.236 780 Q HN 0.765 nan 8.270 nan 0.000 0.988 781 R N -0.570 119.825 120.500 -0.175 0.000 2.521 781 R HA 0.350 4.690 4.340 -0.001 0.000 0.289 781 R C 0.089 176.475 176.300 0.144 0.000 0.936 781 R CA 0.951 56.948 56.100 -0.171 0.000 1.089 781 R CB 1.137 31.123 30.300 -0.524 0.000 1.348 781 R HN 0.239 nan 8.270 nan 0.000 0.536 782 F N -1.836 118.286 119.950 0.288 0.000 2.466 782 F HA -0.012 4.514 4.527 -0.001 0.000 0.324 782 F C -1.777 174.051 175.800 0.046 0.000 1.108 782 F CA -1.784 56.336 58.000 0.199 0.000 0.854 782 F CB -0.436 38.593 39.000 0.048 0.000 3.340 782 F HN -0.145 nan 8.300 nan 0.000 0.328 783 N N 1.679 120.408 118.700 0.048 0.000 2.458 783 N HA 0.539 5.279 4.740 -0.001 0.000 0.258 783 N C -0.752 174.878 175.510 0.200 0.000 1.219 783 N CA 0.740 53.760 53.050 -0.049 0.000 0.902 783 N CB 1.185 39.589 38.487 -0.138 0.000 1.076 783 N HN 1.216 nan 8.380 nan 0.000 0.455 784 A N 3.034 125.906 122.820 0.087 0.000 2.359 784 A HA 0.412 4.731 4.320 -0.001 0.000 0.303 784 A C -0.697 176.931 177.584 0.074 0.000 1.066 784 A CA -0.971 51.140 52.037 0.122 0.000 0.730 784 A CB 0.889 19.927 19.000 0.062 0.000 1.211 784 A HN 0.600 nan 8.150 nan 0.000 0.439 785 K N 1.756 122.205 120.400 0.081 0.000 2.382 785 K HA 0.135 4.454 4.320 -0.001 0.000 0.275 785 K C 1.276 177.905 176.600 0.050 0.000 1.009 785 K CA -0.245 56.075 56.287 0.055 0.000 0.970 785 K CB 0.633 33.165 32.500 0.054 0.000 0.934 785 K HN 0.461 nan 8.250 nan 0.000 0.479 786 V N 0.963 120.903 119.914 0.043 0.000 3.140 786 V HA -0.235 3.885 4.120 -0.001 0.000 0.269 786 V C 2.399 178.528 176.094 0.059 0.000 1.149 786 V CA 1.908 64.237 62.300 0.048 0.000 1.162 786 V CB -0.947 30.907 31.823 0.053 0.000 0.756 786 V HN 0.855 nan 8.190 nan 0.000 0.523 787 S N 0.650 116.382 115.700 0.053 0.000 2.335 787 S HA -0.230 4.239 4.470 -0.001 0.000 0.216 787 S C 2.032 176.662 174.600 0.050 0.000 1.032 787 S CA 1.871 60.103 58.200 0.052 0.000 1.000 787 S CB -0.299 62.928 63.200 0.045 0.000 0.928 787 S HN 0.473 nan 8.310 nan 0.000 0.434 788 M N 1.070 120.701 119.600 0.051 0.000 2.113 788 M HA -0.132 4.347 4.480 -0.001 0.000 0.255 788 M C 2.367 178.682 176.300 0.025 0.000 1.073 788 M CA 2.230 57.559 55.300 0.048 0.000 1.091 788 M CB -0.906 31.738 32.600 0.072 0.000 1.309 788 M HN 0.440 nan 8.290 nan 0.000 0.407 789 V N -0.084 119.840 119.914 0.016 0.000 2.568 789 V HA -0.290 3.830 4.120 -0.001 0.000 0.253 789 V C 2.115 178.207 176.094 -0.003 0.000 1.072 789 V CA 2.163 64.454 62.300 -0.016 0.000 1.084 789 V CB -0.500 31.306 31.823 -0.028 0.000 0.676 789 V HN 0.458 nan 8.190 nan 0.000 0.469 790 K N -0.236 120.191 120.400 0.044 0.000 2.057 790 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 790 K C 2.329 178.950 176.600 0.035 0.000 1.050 790 K CA 1.435 57.772 56.287 0.082 0.000 0.935 790 K CB -0.148 32.423 32.500 0.119 0.000 0.715 790 K HN 0.494 nan 8.250 nan 0.000 0.439 791 R N -0.143 120.370 120.500 0.023 0.000 2.193 791 R HA -0.062 4.277 4.340 -0.001 0.000 0.229 791 R C 2.192 178.484 176.300 -0.014 0.000 1.110 791 R CA 0.942 57.048 56.100 0.010 0.000 0.988 791 R CB -0.209 30.102 30.300 0.018 0.000 0.871 791 R HN 0.173 nan 8.270 nan 0.000 0.458 792 A N 1.634 124.433 122.820 -0.035 0.000 1.855 792 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 792 A C 2.149 179.676 177.584 -0.096 0.000 1.191 792 A CA 1.011 53.006 52.037 -0.070 0.000 0.613 792 A CB -0.418 18.521 19.000 -0.102 0.000 0.829 792 A HN 0.139 nan 8.150 nan 0.000 0.442 793 I N 0.100 120.595 120.570 -0.124 0.000 2.151 793 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 793 I C 2.041 178.076 176.117 -0.137 0.000 1.080 793 I CA 1.885 63.054 61.300 -0.218 0.000 1.339 793 I CB -0.614 37.205 38.000 -0.302 0.000 1.039 793 I HN 0.260 nan 8.210 nan 0.000 0.409 794 D N 0.392 120.755 120.400 -0.062 0.000 2.104 794 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 794 D C 2.406 178.699 176.300 -0.012 0.000 0.994 794 D CA 1.356 55.344 54.000 -0.020 0.000 0.830 794 D CB -0.192 40.609 40.800 0.003 0.000 0.959 794 D HN 0.112 nan 8.370 nan 0.000 0.452 795 S N -0.442 115.249 115.700 -0.015 0.000 2.370 795 S HA -0.075 4.394 4.470 -0.001 0.000 0.226 795 S C 2.010 176.625 174.600 0.025 0.000 1.033 795 S CA 0.630 58.832 58.200 0.003 0.000 1.011 795 S CB -0.165 63.031 63.200 -0.006 0.000 0.852 795 S HN 0.239 nan 8.310 nan 0.000 0.457 796 L N 0.687 121.912 121.223 0.003 0.000 2.109 796 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 796 L C 2.166 179.089 176.870 0.089 0.000 1.086 796 L CA 0.572 55.455 54.840 0.072 0.000 0.760 796 L CB -0.480 41.567 42.059 -0.021 0.000 0.910 796 L HN 0.298 nan 8.230 nan 0.000 0.437 797 I N 0.118 120.697 120.570 0.015 0.000 2.226 797 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 797 I C 2.530 178.667 176.117 0.033 0.000 1.100 797 I CA 1.613 62.926 61.300 0.022 0.000 1.374 797 I CB -0.762 37.244 38.000 0.009 0.000 1.057 797 I HN 0.443 nan 8.210 nan 0.000 0.413 798 Q N 0.188 120.007 119.800 0.031 0.000 2.245 798 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 798 Q C 2.070 178.086 176.000 0.028 0.000 0.955 798 Q CA 0.910 56.728 55.803 0.025 0.000 0.870 798 Q CB 0.270 29.021 28.738 0.022 0.000 0.945 798 Q HN 0.427 nan 8.270 nan 0.000 0.461 799 K N -1.556 118.881 120.400 0.061 0.000 2.167 799 K HA -0.016 4.304 4.320 -0.001 0.000 0.203 799 K C 1.052 177.630 176.600 -0.037 0.000 1.052 799 K CA 0.935 57.255 56.287 0.054 0.000 0.956 799 K CB 0.411 33.021 32.500 0.184 0.000 0.735 799 K HN 0.332 nan 8.250 nan 0.000 0.451 800 G N -0.777 108.007 108.800 -0.026 0.000 2.273 800 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.162 800 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.162 800 G C 0.525 175.329 174.900 -0.160 0.000 1.006 800 G CA -0.309 44.720 45.100 -0.118 0.000 0.704 800 G HN 0.188 nan 8.290 nan 0.000 0.487 801 Y N 0.375 120.645 120.300 -0.050 0.000 2.220 801 Y HA 0.431 4.981 4.550 -0.000 0.000 0.291 801 Y C 1.620 177.493 175.900 -0.045 0.000 1.129 801 Y CA 1.033 59.102 58.100 -0.051 0.000 1.161 801 Y CB 0.167 38.654 38.460 0.045 0.000 0.997 801 Y HN 0.212 nan 8.280 nan 0.000 0.522 802 L N 0.275 121.589 121.223 0.152 0.000 2.342 802 L HA 0.476 4.815 4.340 -0.001 0.000 0.271 802 L C -0.805 176.115 176.870 0.084 0.000 1.008 802 L CA -1.115 53.792 54.840 0.113 0.000 0.818 802 L CB 1.723 43.818 42.059 0.059 0.000 1.296 802 L HN -0.151 nan 8.230 nan 0.000 0.427 803 Q N 2.732 122.597 119.800 0.108 0.000 2.327 803 Q HA 0.313 4.653 4.340 -0.001 0.000 0.270 803 Q C -0.747 175.348 176.000 0.159 0.000 1.022 803 Q CA -0.540 55.321 55.803 0.097 0.000 0.773 803 Q CB 1.409 30.177 28.738 0.050 0.000 1.251 803 Q HN 0.467 nan 8.270 nan 0.000 0.457 804 R N 2.598 123.207 120.500 0.182 0.000 2.522 804 R HA 0.377 4.716 4.340 -0.001 0.000 0.284 804 R C 0.086 176.432 176.300 0.076 0.000 1.032 804 R CA 0.555 56.768 56.100 0.189 0.000 1.049 804 R CB 0.237 30.637 30.300 0.168 0.000 0.956 804 R HN 0.872 nan 8.270 nan 0.000 0.422 805 G N 2.503 111.318 108.800 0.026 0.000 2.664 805 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.242 805 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.242 805 G C 0.303 175.199 174.900 -0.007 0.000 1.225 805 G CA -0.529 44.572 45.100 0.003 0.000 0.849 805 G HN 0.785 nan 8.290 nan 0.000 0.581 806 D N 0.463 120.861 120.400 -0.004 0.000 2.116 806 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 806 D C 2.226 178.517 176.300 -0.015 0.000 0.998 806 D CA 1.894 55.891 54.000 -0.006 0.000 0.836 806 D CB -0.266 40.531 40.800 -0.004 0.000 0.951 806 D HN 0.698 nan 8.370 nan 0.000 0.449 807 D N -0.949 119.436 120.400 -0.024 0.000 2.265 807 D HA -0.047 4.593 4.640 -0.001 0.000 0.208 807 D C 1.552 177.827 176.300 -0.042 0.000 0.977 807 D CA 1.574 55.555 54.000 -0.030 0.000 0.871 807 D CB -0.344 40.436 40.800 -0.034 0.000 0.925 807 D HN 0.294 nan 8.370 nan 0.000 0.485 808 G N -0.428 108.341 108.800 -0.052 0.000 2.176 808 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.232 808 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.232 808 G C 0.482 175.312 174.900 -0.117 0.000 0.986 808 G CA 0.206 45.269 45.100 -0.062 0.000 0.643 808 G HN 0.450 nan 8.290 nan 0.000 0.522 809 E N 0.226 120.340 120.200 -0.144 0.000 2.968 809 E HA 0.342 4.691 4.350 -0.001 0.000 0.202 809 E C 0.042 176.479 176.600 -0.272 0.000 0.979 809 E CA 0.545 56.827 56.400 -0.196 0.000 1.192 809 E CB 0.811 30.446 29.700 -0.108 0.000 1.059 809 E HN 0.642 nan 8.360 nan 0.000 0.470 810 S N -0.618 114.862 115.700 -0.367 0.000 2.579 810 S HA 0.623 5.093 4.470 -0.001 0.000 0.272 810 S C -1.096 173.262 174.600 -0.403 0.000 1.141 810 S CA -0.808 57.178 58.200 -0.357 0.000 0.843 810 S CB 1.135 64.258 63.200 -0.128 0.000 1.122 810 S HN 0.057 nan 8.310 nan 0.000 0.468 811 Y N 0.025 120.366 120.300 0.068 0.000 2.446 811 Y HA 0.807 5.357 4.550 -0.001 0.000 0.345 811 Y C 0.213 176.156 175.900 0.071 0.000 0.984 811 Y CA -0.877 57.266 58.100 0.071 0.000 1.058 811 Y CB 2.169 40.677 38.460 0.079 0.000 1.220 811 Y HN 1.117 nan 8.280 nan 0.000 0.455 812 A N 1.848 124.814 122.820 0.243 0.000 2.356 812 A HA 0.517 4.837 4.320 -0.001 0.000 0.310 812 A C -2.015 175.690 177.584 0.202 0.000 1.075 812 A CA -0.745 51.400 52.037 0.179 0.000 0.746 812 A CB 0.484 19.551 19.000 0.112 0.000 1.221 812 A HN 0.676 nan 8.150 nan 0.000 0.443 813 Y N 3.701 124.046 120.300 0.075 0.000 2.531 813 Y HA 0.427 4.977 4.550 -0.000 0.000 0.347 813 Y C -0.174 175.762 175.900 0.059 0.000 1.024 813 Y CA -0.288 57.855 58.100 0.072 0.000 1.306 813 Y CB 0.024 38.520 38.460 0.060 0.000 1.149 813 Y HN 0.559 nan 8.280 nan 0.000 0.527 814 L N 6.112 127.091 121.223 -0.408 0.000 2.418 814 L HA 0.470 4.809 4.340 -0.001 0.000 0.265 814 L C 1.111 177.609 176.870 -0.622 0.000 1.143 814 L CA -0.527 54.087 54.840 -0.376 0.000 0.809 814 L CB 0.304 42.226 42.059 -0.229 0.000 1.124 814 L HN 0.862 nan 8.230 nan 0.000 0.456 815 A N 0.000 122.623 122.820 -0.328 0.000 2.254 815 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 815 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 815 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 815 A HN 0.000 nan 8.150 nan 0.000 0.486