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 3o2p_1_E DATA FIRST_RESID 730 DATA SEQUENCE NKRLTEDERI EKELNTERQI FLEACIVRIM KAKRNLPHTT LVNECIAQSH DATA SEQUENCE QRFNAKVSMV KRAIDSLIQK GYLQRGDDGE SYAYLA 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 730 N HA 0.000 nan 4.740 nan 0.000 0.220 730 N C 0.000 175.510 175.510 -0.001 0.000 1.280 730 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 730 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 731 K N 0.695 121.094 120.400 -0.001 0.000 2.592 731 K HA 0.657 4.977 4.320 0.000 0.000 0.265 731 K C 0.255 176.854 176.600 -0.001 0.000 1.006 731 K CA -0.429 55.858 56.287 -0.001 0.000 0.907 731 K CB 1.148 33.647 32.500 -0.001 0.000 1.309 731 K HN 0.640 nan 8.250 nan 0.000 0.452 732 R N 0.405 120.904 120.500 -0.001 0.000 2.073 732 R HA 0.258 4.598 4.340 0.000 0.000 0.229 732 R C 0.446 176.745 176.300 -0.001 0.000 1.120 732 R CA 0.750 56.849 56.100 -0.001 0.000 0.967 732 R CB -0.191 30.109 30.300 -0.000 0.000 0.862 732 R HN 0.705 nan 8.270 nan 0.000 0.436 733 L N 1.041 122.263 121.223 -0.002 0.000 2.333 733 L HA 0.307 4.647 4.340 0.000 0.000 0.280 733 L C 0.152 177.020 176.870 -0.003 0.000 1.004 733 L CA -0.580 54.258 54.840 -0.003 0.000 0.820 733 L CB 2.064 44.121 42.059 -0.004 0.000 1.247 733 L HN -0.052 nan 8.230 nan 0.000 0.416 734 T N 1.527 116.079 114.554 -0.003 0.000 2.788 734 T HA -0.061 4.289 4.350 0.000 0.000 0.333 734 T C 1.355 176.052 174.700 -0.005 0.000 1.090 734 T CA -0.122 61.975 62.100 -0.004 0.000 1.094 734 T CB 0.612 69.477 68.868 -0.004 0.000 0.999 734 T HN 0.745 nan 8.240 nan 0.000 0.549 735 E N 1.814 122.011 120.200 -0.006 0.000 2.072 735 E HA -0.162 4.188 4.350 0.000 0.000 0.191 735 E C 1.234 177.829 176.600 -0.008 0.000 0.985 735 E CA 1.389 57.784 56.400 -0.007 0.000 0.801 735 E CB -0.435 29.261 29.700 -0.007 0.000 0.750 735 E HN 0.567 nan 8.360 nan 0.000 0.452 736 D N 1.396 121.792 120.400 -0.008 0.000 2.219 736 D HA -0.096 4.544 4.640 0.000 0.000 0.205 736 D C 1.794 178.088 176.300 -0.010 0.000 0.970 736 D CA 0.988 54.983 54.000 -0.009 0.000 0.851 736 D CB -0.106 40.690 40.800 -0.008 0.000 0.943 736 D HN 0.455 nan 8.370 nan 0.000 0.488 737 E N 0.169 120.364 120.200 -0.008 0.000 2.152 737 E HA -0.033 4.317 4.350 0.000 0.000 0.192 737 E C 2.114 178.708 176.600 -0.010 0.000 0.983 737 E CA 0.350 56.745 56.400 -0.008 0.000 0.818 737 E CB 0.128 29.824 29.700 -0.006 0.000 0.758 737 E HN 0.202 nan 8.360 nan 0.000 0.467 738 R N 0.410 120.904 120.500 -0.010 0.000 2.092 738 R HA -0.054 4.286 4.340 0.000 0.000 0.231 738 R C 2.314 178.605 176.300 -0.015 0.000 1.119 738 R CA 0.907 57.000 56.100 -0.011 0.000 0.970 738 R CB -0.156 30.138 30.300 -0.010 0.000 0.864 738 R HN 0.190 nan 8.270 nan 0.000 0.440 739 I N 0.431 120.991 120.570 -0.017 0.000 2.252 739 I HA -0.233 3.937 4.170 0.000 0.000 0.245 739 I C 2.531 178.632 176.117 -0.027 0.000 1.102 739 I CA 1.175 62.462 61.300 -0.022 0.000 1.385 739 I CB -0.238 37.749 38.000 -0.021 0.000 1.064 739 I HN 0.233 nan 8.210 nan 0.000 0.414 740 E N 1.612 121.798 120.200 -0.023 0.000 2.110 740 E HA -0.298 4.052 4.350 0.000 0.000 0.193 740 E C 2.217 178.801 176.600 -0.027 0.000 0.988 740 E CA 1.380 57.765 56.400 -0.025 0.000 0.804 740 E CB 0.022 29.712 29.700 -0.018 0.000 0.745 740 E HN 0.321 nan 8.360 nan 0.000 0.458 741 K N 0.101 120.489 120.400 -0.021 0.000 2.057 741 K HA -0.169 4.151 4.320 0.000 0.000 0.206 741 K C 1.969 178.554 176.600 -0.025 0.000 1.050 741 K CA 1.436 57.712 56.287 -0.019 0.000 0.935 741 K CB 0.086 32.578 32.500 -0.013 0.000 0.715 741 K HN 0.056 nan 8.250 nan 0.000 0.439 742 E N 1.167 121.350 120.200 -0.028 0.000 2.051 742 E HA -0.202 4.148 4.350 0.000 0.000 0.192 742 E C 2.190 178.760 176.600 -0.050 0.000 0.991 742 E CA 0.955 57.335 56.400 -0.033 0.000 0.799 742 E CB -0.425 29.257 29.700 -0.031 0.000 0.748 742 E HN 0.333 nan 8.360 nan 0.000 0.449 743 L N 1.404 122.591 121.223 -0.061 0.000 1.990 743 L HA -0.259 4.082 4.340 0.000 0.000 0.213 743 L C 2.219 179.024 176.870 -0.108 0.000 1.072 743 L CA 1.330 56.114 54.840 -0.092 0.000 0.755 743 L CB -0.479 41.528 42.059 -0.087 0.000 0.889 743 L HN 0.126 nan 8.230 nan 0.000 0.432 744 N N -0.913 117.743 118.700 -0.073 0.000 2.084 744 N HA -0.157 4.583 4.740 0.000 0.000 0.190 744 N C 1.802 177.284 175.510 -0.047 0.000 1.030 744 N CA 1.939 54.953 53.050 -0.060 0.000 0.849 744 N CB -0.528 37.942 38.487 -0.030 0.000 1.012 744 N HN 0.302 nan 8.380 nan 0.000 0.423 745 T N 1.626 116.159 114.554 -0.035 0.000 2.720 745 T HA -0.118 4.232 4.350 0.000 0.000 0.268 745 T C 1.692 176.381 174.700 -0.018 0.000 1.037 745 T CA 1.220 63.309 62.100 -0.019 0.000 1.144 745 T CB -0.124 68.735 68.868 -0.014 0.000 0.864 745 T HN 0.394 nan 8.240 nan 0.000 0.444 746 E N 0.409 120.582 120.200 -0.045 0.000 2.107 746 E HA -0.035 4.315 4.350 0.000 0.000 0.191 746 E C 2.609 179.179 176.600 -0.050 0.000 0.982 746 E CA 0.598 56.972 56.400 -0.044 0.000 0.809 746 E CB -0.023 29.629 29.700 -0.080 0.000 0.756 746 E HN 0.384 nan 8.360 nan 0.000 0.459 747 R N 0.567 120.979 120.500 -0.147 0.000 2.070 747 R HA -0.134 4.206 4.340 0.000 0.000 0.233 747 R C 2.419 178.783 176.300 0.107 0.000 1.137 747 R CA 1.134 57.124 56.100 -0.184 0.000 0.945 747 R CB -0.168 29.922 30.300 -0.351 0.000 0.845 747 R HN 0.141 nan 8.270 nan 0.000 0.430 748 Q N 0.657 120.492 119.800 0.058 0.000 2.050 748 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 748 Q C 2.238 178.280 176.000 0.070 0.000 0.980 748 Q CA 1.384 57.232 55.803 0.074 0.000 0.840 748 Q CB -0.294 28.464 28.738 0.033 0.000 0.898 748 Q HN 0.418 nan 8.270 nan 0.000 0.424 749 I N 0.109 120.716 120.570 0.062 0.000 2.264 749 I HA -0.273 3.897 4.170 0.000 0.000 0.248 749 I C 2.169 178.333 176.117 0.079 0.000 1.111 749 I CA 1.054 62.383 61.300 0.048 0.000 1.382 749 I CB -0.266 37.760 38.000 0.044 0.000 1.060 749 I HN 0.076 nan 8.210 nan 0.000 0.418 750 F N 1.305 121.271 119.950 0.027 0.000 2.113 750 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 750 F C 2.140 177.981 175.800 0.068 0.000 1.103 750 F CA 1.612 59.652 58.000 0.065 0.000 1.248 750 F CB -0.169 38.916 39.000 0.143 0.000 0.999 750 F HN -0.134 nan 8.300 nan 0.000 0.475 751 L N 0.051 121.355 121.223 0.135 0.000 2.141 751 L HA -0.151 4.189 4.340 0.000 0.000 0.209 751 L C 2.338 179.131 176.870 -0.129 0.000 1.094 751 L CA 1.293 56.135 54.840 0.003 0.000 0.763 751 L CB -0.720 41.438 42.059 0.166 0.000 0.908 751 L HN 0.186 nan 8.230 nan 0.000 0.437 752 E N 0.281 120.419 120.200 -0.103 0.000 2.077 752 E HA -0.220 4.130 4.350 0.000 0.000 0.193 752 E C 2.321 178.787 176.600 -0.224 0.000 0.989 752 E CA 1.219 57.527 56.400 -0.153 0.000 0.800 752 E CB -0.131 29.491 29.700 -0.131 0.000 0.746 752 E HN 0.505 nan 8.360 nan 0.000 0.452 753 A N 0.737 123.412 122.820 -0.242 0.000 1.930 753 A HA -0.183 4.137 4.320 0.000 0.000 0.217 753 A C 2.376 179.783 177.584 -0.296 0.000 1.175 753 A CA 1.145 53.029 52.037 -0.255 0.000 0.627 753 A CB -0.998 17.867 19.000 -0.224 0.000 0.815 753 A HN 0.468 nan 8.150 nan 0.000 0.443 754 C N -0.312 118.738 119.300 -0.418 0.000 2.413 754 C HA -0.117 4.343 4.460 0.000 0.000 0.276 754 C C 2.552 177.404 174.990 -0.231 0.000 1.236 754 C CA 1.254 60.046 59.018 -0.376 0.000 1.735 754 C CB -1.370 26.083 27.740 -0.479 0.000 2.031 754 C HN 0.601 nan 8.230 nan 0.000 0.474 755 I N 0.406 120.855 120.570 -0.202 0.000 2.226 755 I HA -0.160 4.010 4.170 0.000 0.000 0.245 755 I C 2.470 178.504 176.117 -0.138 0.000 1.100 755 I CA 1.536 62.747 61.300 -0.150 0.000 1.374 755 I CB -0.432 37.485 38.000 -0.139 0.000 1.057 755 I HN 0.207 nan 8.210 nan 0.000 0.413 756 V N 0.588 120.404 119.914 -0.163 0.000 2.407 756 V HA -0.288 3.832 4.120 0.000 0.000 0.248 756 V C 2.593 178.560 176.094 -0.212 0.000 1.055 756 V CA 1.781 63.998 62.300 -0.137 0.000 1.049 756 V CB -0.778 30.943 31.823 -0.171 0.000 0.662 756 V HN 0.376 nan 8.190 nan 0.000 0.455 757 R N -0.251 120.137 120.500 -0.188 0.000 2.080 757 R HA -0.157 4.183 4.340 0.000 0.000 0.236 757 R C 2.295 178.490 176.300 -0.175 0.000 1.137 757 R CA 2.068 58.063 56.100 -0.175 0.000 0.943 757 R CB -0.372 29.838 30.300 -0.150 0.000 0.846 757 R HN 0.448 nan 8.270 nan 0.000 0.431 758 I N 0.361 120.842 120.570 -0.148 0.000 2.127 758 I HA -0.346 3.824 4.170 0.000 0.000 0.241 758 I C 2.344 178.384 176.117 -0.129 0.000 1.075 758 I CA 1.237 62.468 61.300 -0.115 0.000 1.334 758 I CB -0.220 37.728 38.000 -0.087 0.000 1.040 758 I HN 0.248 nan 8.210 nan 0.000 0.405 759 M N 0.192 119.705 119.600 -0.145 0.000 2.229 759 M HA -0.184 4.296 4.480 0.000 0.000 0.264 759 M C 2.233 178.318 176.300 -0.359 0.000 1.063 759 M CA 1.495 56.719 55.300 -0.126 0.000 1.114 759 M CB -1.138 31.484 32.600 0.037 0.000 1.387 759 M HN 0.202 nan 8.290 nan 0.000 0.420 760 K N 0.111 120.125 120.400 -0.644 0.000 2.147 760 K HA -0.068 4.252 4.320 0.000 0.000 0.205 760 K C 1.810 178.227 176.600 -0.304 0.000 1.049 760 K CA 1.375 57.195 56.287 -0.779 0.000 0.936 760 K CB 0.150 32.268 32.500 -0.636 0.000 0.722 760 K HN 0.252 nan 8.250 nan 0.000 0.446 761 A N 0.419 123.118 122.820 -0.200 0.000 1.956 761 A HA 0.035 4.355 4.320 0.000 0.000 0.212 761 A C 1.636 179.183 177.584 -0.062 0.000 1.188 761 A CA 0.590 52.564 52.037 -0.104 0.000 0.675 761 A CB 0.079 19.027 19.000 -0.086 0.000 0.845 761 A HN 0.056 nan 8.150 nan 0.000 0.455 762 K N -1.194 119.172 120.400 -0.057 0.000 2.323 762 K HA 0.120 4.440 4.320 0.000 0.000 0.197 762 K C 0.694 177.303 176.600 0.015 0.000 1.043 762 K CA 0.278 56.556 56.287 -0.015 0.000 0.997 762 K CB 0.058 32.554 32.500 -0.007 0.000 0.807 762 K HN 0.389 nan 8.250 nan 0.000 0.497 763 R N -0.458 120.057 120.500 0.025 0.000 2.248 763 R HA -0.183 4.157 4.340 0.000 0.000 0.154 763 R C 0.293 176.665 176.300 0.120 0.000 0.881 763 R CA 1.478 57.634 56.100 0.093 0.000 1.877 763 R CB -1.412 28.931 30.300 0.072 0.000 0.832 763 R HN 0.287 nan 8.270 nan 0.000 0.665 764 N N 0.181 118.931 118.700 0.084 0.000 2.336 764 N HA 0.537 5.277 4.740 0.000 0.000 0.290 764 N C -1.786 173.766 175.510 0.070 0.000 1.058 764 N CA -0.419 52.681 53.050 0.084 0.000 0.865 764 N CB 1.702 40.224 38.487 0.059 0.000 1.581 764 N HN 0.033 nan 8.380 nan 0.000 0.480 765 L N 3.427 124.702 121.223 0.086 0.000 2.549 765 L HA 0.528 4.868 4.340 0.000 0.000 0.259 765 L C -2.521 174.384 176.870 0.059 0.000 0.934 765 L CA -1.443 53.442 54.840 0.074 0.000 0.865 765 L CB 2.382 44.498 42.059 0.094 0.000 1.352 765 L HN 0.407 nan 8.230 nan 0.000 0.410 766 P HA 0.167 nan 4.420 nan 0.000 0.271 766 P C 0.266 177.603 177.300 0.062 0.000 1.218 766 P CA 0.048 63.155 63.100 0.011 0.000 0.780 766 P CB 0.517 32.227 31.700 0.017 0.000 0.901 767 H N 1.738 120.769 119.070 -0.066 0.000 2.289 767 H HA -0.190 4.367 4.556 0.002 0.000 0.296 767 H C 1.556 176.954 175.328 0.116 0.000 1.091 767 H CA 2.833 58.934 56.048 0.088 0.000 1.274 767 H CB -0.606 29.157 29.762 0.002 0.000 1.364 767 H HN 0.255 nan 8.280 nan 0.000 0.490 768 T N -0.582 114.035 114.554 0.105 0.000 2.665 768 T HA -0.196 4.154 4.350 0.000 0.000 0.268 768 T C 1.898 176.575 174.700 -0.038 0.000 1.035 768 T CA 2.231 64.349 62.100 0.030 0.000 1.151 768 T CB -0.546 68.374 68.868 0.086 0.000 0.862 768 T HN 0.577 nan 8.240 nan 0.000 0.438 769 T N 2.107 116.657 114.554 -0.006 0.000 2.821 769 T HA -0.017 4.333 4.350 0.000 0.000 0.267 769 T C 1.829 176.514 174.700 -0.025 0.000 1.046 769 T CA 0.816 62.909 62.100 -0.011 0.000 1.139 769 T CB -0.379 68.493 68.868 0.005 0.000 0.871 769 T HN 0.151 nan 8.240 nan 0.000 0.454 770 L N 1.503 122.716 121.223 -0.017 0.000 2.027 770 L HA 0.008 4.348 4.340 0.000 0.000 0.206 770 L C 2.423 179.244 176.870 -0.081 0.000 1.074 770 L CA 1.515 56.342 54.840 -0.022 0.000 0.745 770 L CB -0.869 41.221 42.059 0.050 0.000 0.898 770 L HN 0.060 nan 8.230 nan 0.000 0.433 771 V N 0.510 120.331 119.914 -0.156 0.000 2.295 771 V HA -0.293 3.827 4.120 0.000 0.000 0.246 771 V C 2.469 178.509 176.094 -0.090 0.000 1.049 771 V CA 1.954 64.160 62.300 -0.157 0.000 1.024 771 V CB -0.952 30.723 31.823 -0.247 0.000 0.648 771 V HN 0.517 nan 8.190 nan 0.000 0.447 772 N N -0.007 118.648 118.700 -0.075 0.000 2.069 772 N HA -0.192 4.549 4.740 0.000 0.000 0.191 772 N C 1.921 177.401 175.510 -0.050 0.000 1.031 772 N CA 1.642 54.661 53.050 -0.052 0.000 0.852 772 N CB -0.366 38.098 38.487 -0.039 0.000 1.018 772 N HN 0.535 nan 8.380 nan 0.000 0.423 773 E N 0.745 120.916 120.200 -0.048 0.000 2.051 773 E HA -0.109 4.241 4.350 0.000 0.000 0.192 773 E C 2.176 178.747 176.600 -0.048 0.000 0.991 773 E CA 0.794 57.168 56.400 -0.044 0.000 0.799 773 E CB -0.761 28.916 29.700 -0.039 0.000 0.748 773 E HN 0.348 nan 8.360 nan 0.000 0.449 774 C N -0.084 119.181 119.300 -0.058 0.000 2.413 774 C HA -0.083 4.377 4.460 0.000 0.000 0.276 774 C C 2.576 177.537 174.990 -0.049 0.000 1.248 774 C CA 0.844 59.825 59.018 -0.062 0.000 1.742 774 C CB -1.204 26.493 27.740 -0.071 0.000 2.017 774 C HN 0.533 nan 8.230 nan 0.000 0.481 775 I N 1.375 121.913 120.570 -0.053 0.000 2.179 775 I HA -0.139 4.031 4.170 0.000 0.000 0.242 775 I C 2.913 179.005 176.117 -0.041 0.000 1.088 775 I CA 1.615 62.879 61.300 -0.060 0.000 1.357 775 I CB -0.649 37.319 38.000 -0.054 0.000 1.051 775 I HN 0.410 nan 8.210 nan 0.000 0.409 776 A N 0.125 122.920 122.820 -0.041 0.000 1.933 776 A HA -0.243 4.077 4.320 0.000 0.000 0.218 776 A C 2.222 179.815 177.584 0.014 0.000 1.175 776 A CA 1.549 53.566 52.037 -0.034 0.000 0.628 776 A CB -0.534 18.437 19.000 -0.048 0.000 0.814 776 A HN 0.502 nan 8.150 nan 0.000 0.444 777 Q N -0.657 119.148 119.800 0.009 0.000 2.389 777 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 777 Q C 1.773 177.831 176.000 0.096 0.000 0.944 777 Q CA 1.082 56.905 55.803 0.034 0.000 0.908 777 Q CB 0.113 28.849 28.738 -0.004 0.000 1.002 777 Q HN 0.612 nan 8.270 nan 0.000 0.493 778 S N -0.502 115.247 115.700 0.081 0.000 2.503 778 S HA -0.046 4.424 4.470 0.000 0.000 0.217 778 S C 1.447 175.999 174.600 -0.079 0.000 0.999 778 S CA -0.139 58.138 58.200 0.129 0.000 0.914 778 S CB -0.070 63.135 63.200 0.008 0.000 0.782 778 S HN 0.451 nan 8.310 nan 0.000 0.520 779 H N 2.484 121.478 119.070 -0.127 0.000 2.426 779 H HA -0.166 4.390 4.556 0.000 0.000 0.298 779 H C 2.317 177.590 175.328 -0.091 0.000 1.107 779 H CA 1.799 57.768 56.048 -0.132 0.000 1.298 779 H CB 0.025 29.739 29.762 -0.081 0.000 1.377 779 H HN 0.612 nan 8.280 nan 0.000 0.519 780 Q N 0.454 120.217 119.800 -0.063 0.000 2.112 780 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 780 Q C 2.247 178.157 176.000 -0.151 0.000 0.987 780 Q CA 1.824 57.573 55.803 -0.090 0.000 0.858 780 Q CB -0.193 28.549 28.738 0.007 0.000 0.905 780 Q HN 0.227 nan 8.270 nan 0.000 0.420 781 R N -0.041 120.352 120.500 -0.180 0.000 2.074 781 R HA 0.190 4.530 4.340 0.000 0.000 0.218 781 R C 0.275 176.532 176.300 -0.071 0.000 1.137 781 R CA 1.470 57.444 56.100 -0.210 0.000 0.998 781 R CB 0.192 30.166 30.300 -0.544 0.000 0.895 781 R HN 0.414 nan 8.270 nan 0.000 0.442 782 F N -2.912 116.877 119.950 -0.267 0.000 2.831 782 F HA 0.395 4.922 4.527 -0.000 0.000 0.318 782 F C -1.374 174.372 175.800 -0.090 0.000 1.174 782 F CA -1.409 56.481 58.000 -0.183 0.000 0.918 782 F CB 0.826 39.722 39.000 -0.173 0.000 1.364 782 F HN -0.158 nan 8.300 nan 0.000 0.475 783 N N 1.607 120.312 118.700 0.008 0.000 2.602 783 N HA 0.427 5.167 4.740 0.000 0.000 0.238 783 N C -0.731 174.761 175.510 -0.031 0.000 1.084 783 N CA -0.072 52.957 53.050 -0.034 0.000 0.952 783 N CB 0.968 39.505 38.487 0.083 0.000 1.244 783 N HN 0.936 nan 8.380 nan 0.000 0.512 784 A N 3.980 126.588 122.820 -0.354 0.000 2.454 784 A HA 0.163 4.483 4.320 0.000 0.000 0.260 784 A C 0.235 177.840 177.584 0.036 0.000 1.106 784 A CA -0.111 51.845 52.037 -0.134 0.000 0.780 784 A CB 0.346 19.187 19.000 -0.265 0.000 1.044 784 A HN 0.559 nan 8.150 nan 0.000 0.498 785 K N 2.246 122.722 120.400 0.126 0.000 2.118 785 K HA 0.239 4.559 4.320 0.000 0.000 0.264 785 K C 1.386 178.030 176.600 0.073 0.000 1.000 785 K CA -0.497 55.842 56.287 0.087 0.000 0.929 785 K CB 1.347 33.904 32.500 0.096 0.000 1.021 785 K HN 0.378 nan 8.250 nan 0.000 0.463 786 V N 1.446 121.394 119.914 0.056 0.000 2.332 786 V HA -0.297 3.823 4.120 0.000 0.000 0.248 786 V C 2.388 178.525 176.094 0.072 0.000 1.055 786 V CA 2.536 64.870 62.300 0.057 0.000 1.038 786 V CB -0.735 31.125 31.823 0.063 0.000 0.651 786 V HN 0.914 nan 8.190 nan 0.000 0.450 787 S N -0.262 115.481 115.700 0.072 0.000 2.400 787 S HA -0.260 4.210 4.470 0.000 0.000 0.232 787 S C 1.919 176.562 174.600 0.072 0.000 1.025 787 S CA 1.998 60.240 58.200 0.070 0.000 0.993 787 S CB -0.545 62.691 63.200 0.059 0.000 0.808 787 S HN 0.556 nan 8.310 nan 0.000 0.478 788 M N 0.900 120.552 119.600 0.087 0.000 2.156 788 M HA 0.000 4.480 4.480 0.000 0.000 0.264 788 M C 2.289 178.643 176.300 0.090 0.000 1.067 788 M CA 1.174 56.536 55.300 0.103 0.000 1.131 788 M CB -0.587 32.114 32.600 0.168 0.000 1.368 788 M HN 0.220 nan 8.290 nan 0.000 0.416 789 V N 0.816 120.776 119.914 0.077 0.000 2.343 789 V HA -0.266 3.854 4.120 0.000 0.000 0.247 789 V C 2.210 178.318 176.094 0.024 0.000 1.051 789 V CA 1.766 64.090 62.300 0.040 0.000 1.036 789 V CB -0.776 31.053 31.823 0.010 0.000 0.654 789 V HN 0.448 nan 8.190 nan 0.000 0.451 790 K N -0.138 120.295 120.400 0.055 0.000 2.057 790 K HA -0.145 4.175 4.320 0.000 0.000 0.207 790 K C 2.384 179.010 176.600 0.043 0.000 1.049 790 K CA 1.273 57.603 56.287 0.073 0.000 0.931 790 K CB -0.269 32.302 32.500 0.118 0.000 0.714 790 K HN 0.411 nan 8.250 nan 0.000 0.440 791 R N 0.610 121.135 120.500 0.042 0.000 2.083 791 R HA -0.128 4.212 4.340 0.000 0.000 0.237 791 R C 2.472 178.780 176.300 0.013 0.000 1.137 791 R CA 1.385 57.503 56.100 0.031 0.000 0.951 791 R CB -0.510 29.812 30.300 0.036 0.000 0.851 791 R HN 0.204 nan 8.270 nan 0.000 0.434 792 A N 1.447 124.273 122.820 0.010 0.000 1.908 792 A HA -0.172 4.149 4.320 0.000 0.000 0.218 792 A C 2.195 179.748 177.584 -0.052 0.000 1.181 792 A CA 1.363 53.391 52.037 -0.017 0.000 0.627 792 A CB -0.564 18.429 19.000 -0.013 0.000 0.818 792 A HN 0.203 nan 8.150 nan 0.000 0.445 793 I N -0.374 120.153 120.570 -0.073 0.000 2.226 793 I HA -0.258 3.912 4.170 0.000 0.000 0.245 793 I C 2.402 178.464 176.117 -0.090 0.000 1.100 793 I CA 1.835 63.047 61.300 -0.147 0.000 1.374 793 I CB -0.404 37.459 38.000 -0.228 0.000 1.057 793 I HN 0.465 nan 8.210 nan 0.000 0.413 794 D N 0.609 120.991 120.400 -0.029 0.000 2.117 794 D HA -0.157 4.483 4.640 0.000 0.000 0.197 794 D C 2.164 178.469 176.300 0.009 0.000 0.987 794 D CA 1.540 55.542 54.000 0.004 0.000 0.829 794 D CB 0.251 41.065 40.800 0.023 0.000 0.961 794 D HN 0.241 nan 8.370 nan 0.000 0.460 795 S N 0.370 116.072 115.700 0.004 0.000 2.368 795 S HA -0.110 4.361 4.470 0.000 0.000 0.225 795 S C 2.192 176.811 174.600 0.032 0.000 1.030 795 S CA 0.585 58.793 58.200 0.015 0.000 0.999 795 S CB -0.198 63.005 63.200 0.004 0.000 0.844 795 S HN 0.320 nan 8.310 nan 0.000 0.459 796 L N 0.688 121.916 121.223 0.009 0.000 2.201 796 L HA -0.015 4.325 4.340 0.000 0.000 0.212 796 L C 2.082 179.016 176.870 0.107 0.000 1.105 796 L CA 0.813 55.690 54.840 0.062 0.000 0.775 796 L CB -0.499 41.548 42.059 -0.020 0.000 0.913 796 L HN 0.295 nan 8.230 nan 0.000 0.440 797 I N -0.453 120.144 120.570 0.045 0.000 2.233 797 I HA -0.292 3.878 4.170 0.000 0.000 0.243 797 I C 2.749 178.896 176.117 0.050 0.000 1.093 797 I CA 1.235 62.565 61.300 0.050 0.000 1.380 797 I CB -0.281 37.746 38.000 0.046 0.000 1.067 797 I HN 0.354 nan 8.210 nan 0.000 0.413 798 Q N 1.810 121.638 119.800 0.046 0.000 2.112 798 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 798 Q C 1.894 177.920 176.000 0.044 0.000 0.987 798 Q CA 1.879 57.705 55.803 0.039 0.000 0.858 798 Q CB -0.024 28.734 28.738 0.034 0.000 0.905 798 Q HN 0.410 nan 8.270 nan 0.000 0.420 799 K N -0.952 119.497 120.400 0.083 0.000 2.486 799 K HA 0.054 4.374 4.320 0.000 0.000 0.194 799 K C 0.807 177.416 176.600 0.016 0.000 1.033 799 K CA 0.503 56.851 56.287 0.100 0.000 1.004 799 K CB 0.227 32.875 32.500 0.247 0.000 0.798 799 K HN 0.514 nan 8.250 nan 0.000 0.495 800 G N 0.361 109.165 108.800 0.007 0.000 2.132 800 G HA2 -0.279 3.682 3.960 0.000 0.000 0.228 800 G HA3 -0.279 3.682 3.960 0.000 0.000 0.228 800 G C 0.302 175.088 174.900 -0.190 0.000 1.000 800 G CA -0.049 44.996 45.100 -0.092 0.000 0.693 800 G HN 0.318 nan 8.290 nan 0.000 0.515 801 Y N -0.441 119.809 120.300 -0.083 0.000 2.448 801 Y HA 0.489 5.039 4.550 -0.000 0.000 0.289 801 Y C 1.704 177.519 175.900 -0.142 0.000 1.114 801 Y CA 0.828 58.848 58.100 -0.133 0.000 1.235 801 Y CB 0.416 38.863 38.460 -0.020 0.000 1.045 801 Y HN 0.297 nan 8.280 nan 0.000 0.554 802 L N 0.153 121.432 121.223 0.093 0.000 2.370 802 L HA 0.453 4.793 4.340 0.000 0.000 0.266 802 L C -0.779 176.142 176.870 0.085 0.000 1.002 802 L CA -0.860 54.035 54.840 0.091 0.000 0.818 802 L CB 2.379 44.484 42.059 0.076 0.000 1.325 802 L HN -0.149 nan 8.230 nan 0.000 0.418 803 Q N 2.680 122.550 119.800 0.117 0.000 2.330 803 Q HA 0.361 4.701 4.340 0.000 0.000 0.269 803 Q C -0.814 175.297 176.000 0.185 0.000 1.022 803 Q CA -0.823 55.047 55.803 0.112 0.000 0.796 803 Q CB 2.380 31.152 28.738 0.056 0.000 1.271 803 Q HN 0.500 nan 8.270 nan 0.000 0.450 804 R N 2.006 122.620 120.500 0.191 0.000 2.537 804 R HA 0.227 4.568 4.340 0.000 0.000 0.280 804 R C 0.082 176.405 176.300 0.038 0.000 1.058 804 R CA 0.356 56.546 56.100 0.149 0.000 1.057 804 R CB 0.431 30.803 30.300 0.120 0.000 0.973 804 R HN 0.773 nan 8.270 nan 0.000 0.438 805 G N 2.005 110.784 108.800 -0.035 0.000 2.606 805 G HA2 -0.056 3.904 3.960 0.000 0.000 0.252 805 G HA3 -0.056 3.904 3.960 0.000 0.000 0.252 805 G C 0.184 175.064 174.900 -0.033 0.000 1.206 805 G CA -0.558 44.523 45.100 -0.032 0.000 0.861 805 G HN 0.791 nan 8.290 nan 0.000 0.561 806 D N 0.310 120.697 120.400 -0.021 0.000 2.182 806 D HA -0.143 4.497 4.640 0.000 0.000 0.201 806 D C 1.938 178.221 176.300 -0.029 0.000 0.986 806 D CA 1.578 55.567 54.000 -0.019 0.000 0.847 806 D CB -0.065 40.728 40.800 -0.012 0.000 0.942 806 D HN 0.613 nan 8.370 nan 0.000 0.467 807 D N -0.242 120.134 120.400 -0.040 0.000 2.348 807 D HA -0.007 4.633 4.640 0.000 0.000 0.216 807 D C 1.669 177.931 176.300 -0.062 0.000 0.970 807 D CA 1.069 55.041 54.000 -0.046 0.000 0.889 807 D CB -0.496 40.276 40.800 -0.047 0.000 0.912 807 D HN 0.250 nan 8.370 nan 0.000 0.524 808 G N 0.672 109.427 108.800 -0.075 0.000 2.184 808 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 808 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 808 G C 0.288 175.102 174.900 -0.144 0.000 0.975 808 G CA 0.453 45.502 45.100 -0.085 0.000 0.642 808 G HN 0.617 nan 8.290 nan 0.000 0.536 809 E N -0.645 119.446 120.200 -0.182 0.000 3.521 809 E HA 0.478 4.828 4.350 0.000 0.000 0.183 809 E C 0.128 176.562 176.600 -0.277 0.000 0.981 809 E CA 0.132 56.396 56.400 -0.227 0.000 1.349 809 E CB 0.370 29.989 29.700 -0.135 0.000 1.102 809 E HN 0.798 nan 8.360 nan 0.000 0.449 810 S N -0.502 114.935 115.700 -0.439 0.000 2.638 810 S HA 0.699 5.169 4.470 0.000 0.000 0.274 810 S C -1.214 172.997 174.600 -0.648 0.000 1.157 810 S CA -0.809 57.135 58.200 -0.427 0.000 0.826 810 S CB 0.921 64.030 63.200 -0.153 0.000 1.139 810 S HN 0.194 nan 8.310 nan 0.000 0.474 811 Y N -0.566 119.777 120.300 0.072 0.000 2.524 811 Y HA 0.796 5.346 4.550 0.000 0.000 0.347 811 Y C 0.021 175.966 175.900 0.074 0.000 1.005 811 Y CA -0.901 57.243 58.100 0.073 0.000 1.025 811 Y CB 2.147 40.658 38.460 0.085 0.000 1.275 811 Y HN 1.101 nan 8.280 nan 0.000 0.460 812 A N 1.588 124.548 122.820 0.233 0.000 2.342 812 A HA 0.570 4.890 4.320 0.000 0.000 0.323 812 A C -1.859 175.844 177.584 0.198 0.000 1.125 812 A CA -0.723 51.418 52.037 0.175 0.000 0.785 812 A CB 0.509 19.572 19.000 0.105 0.000 1.221 812 A HN 0.702 nan 8.150 nan 0.000 0.463 813 Y N 2.242 122.593 120.300 0.085 0.000 2.425 813 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 813 Y C -0.560 175.375 175.900 0.059 0.000 1.157 813 Y CA -0.096 58.051 58.100 0.079 0.000 1.372 813 Y CB 0.503 39.003 38.460 0.068 0.000 1.253 813 Y HN 0.514 nan 8.280 nan 0.000 0.536 814 L N 7.142 127.973 121.223 -0.653 0.000 2.318 814 L HA 0.641 4.981 4.340 0.000 0.000 0.277 814 L C 0.080 176.499 176.870 -0.752 0.000 1.008 814 L CA -0.711 53.825 54.840 -0.506 0.000 0.846 814 L CB 0.918 42.799 42.059 -0.297 0.000 1.220 814 L HN 0.786 nan 8.230 nan 0.000 0.423 815 A N 0.000 122.552 122.820 -0.446 0.000 2.254 815 A HA 0.000 4.320 4.320 0.000 0.000 0.244 815 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 815 A CB 0.000 19.009 19.000 0.015 0.000 0.831 815 A HN 0.000 nan 8.150 nan 0.000 0.486