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 1bvn_1_T DATA FIRST_RESID 804 DATA SEQUENCE VSEPAPScVT LYQSWRYSQA DNGcAETVTV KVVYEDDTEG LcYAVAPGQI DATA SEQUENCE TTVGDGYIGS HGHARYLARc L 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 804 V HA 0.000 nan 4.120 nan 0.000 0.000 804 V C 0.000 176.137 176.094 0.072 0.000 0.000 804 V CA 0.000 62.339 62.300 0.065 0.000 0.000 804 V CB 0.000 31.851 31.823 0.047 0.000 0.000 805 S N 2.173 117.935 115.700 0.105 0.000 2.480 805 S HA 0.435 4.905 4.470 0.000 0.000 0.286 805 S C -0.343 174.346 174.600 0.148 0.000 1.180 805 S CA -0.175 58.082 58.200 0.094 0.000 1.075 805 S CB 1.636 64.868 63.200 0.055 0.000 0.996 805 S HN 0.489 nan 8.310 nan 0.000 0.487 806 E N 4.196 124.456 120.200 0.100 0.000 2.324 806 E HA 0.106 4.457 4.350 0.000 0.000 0.271 806 E C -2.115 174.569 176.600 0.141 0.000 1.028 806 E CA -1.909 54.551 56.400 0.100 0.000 0.890 806 E CB 0.469 30.201 29.700 0.053 0.000 1.004 806 E HN 0.253 nan 8.360 nan 0.000 0.431 807 P HA -0.046 nan 4.420 nan 0.000 0.269 807 P C -0.984 176.377 177.300 0.103 0.000 1.217 807 P CA 0.003 63.224 63.100 0.202 0.000 0.783 807 P CB 0.673 32.426 31.700 0.089 0.000 0.898 808 A N 2.644 125.520 122.820 0.093 0.000 2.252 808 A HA 0.615 4.935 4.320 0.000 0.000 0.305 808 A C -2.174 175.426 177.584 0.028 0.000 1.097 808 A CA -1.673 50.392 52.037 0.045 0.000 0.849 808 A CB -1.320 17.698 19.000 0.030 0.000 1.142 808 A HN 0.397 nan 8.150 nan 0.000 0.499 809 P HA 0.045 nan 4.420 nan 0.000 0.264 809 P C 0.856 178.156 177.300 0.001 0.000 1.183 809 P CA 0.393 63.497 63.100 0.007 0.000 0.763 809 P CB 0.738 32.441 31.700 0.005 0.000 0.807 810 S N 2.245 117.943 115.700 -0.003 0.000 2.420 810 S HA -0.179 4.291 4.470 0.000 0.000 0.237 810 S C 1.573 176.165 174.600 -0.013 0.000 1.023 810 S CA 1.498 59.692 58.200 -0.010 0.000 0.991 810 S CB -0.841 62.353 63.200 -0.009 0.000 0.792 810 S HN 0.697 nan 8.310 nan 0.000 0.488 811 c N 0.803 119.398 118.600 -0.007 0.000 2.511 811 c HA 0.419 4.989 4.570 0.000 0.000 0.277 811 c C 0.727 174.812 174.090 -0.010 0.000 1.451 811 c CA -0.956 55.370 56.329 -0.005 0.000 1.735 811 c CB -1.975 40.536 42.510 0.001 0.000 1.704 811 c HN 0.270 nan 8.230 nan 0.000 0.571 812 V N 2.421 122.323 119.914 -0.019 0.000 2.347 812 V HA 0.355 4.475 4.120 0.000 0.000 0.280 812 V C 0.056 176.109 176.094 -0.068 0.000 1.021 812 V CA 0.286 62.568 62.300 -0.030 0.000 0.847 812 V CB 1.435 33.246 31.823 -0.019 0.000 0.990 812 V HN 0.487 nan 8.190 nan 0.000 0.444 813 T N 6.094 120.584 114.554 -0.106 0.000 2.795 813 T HA 0.577 4.927 4.350 0.000 0.000 0.282 813 T C -0.445 174.028 174.700 -0.377 0.000 0.980 813 T CA -0.377 61.574 62.100 -0.249 0.000 1.012 813 T CB 1.540 70.237 68.868 -0.286 0.000 0.936 813 T HN 0.376 nan 8.240 nan 0.000 0.457 814 L N 4.060 125.040 121.223 -0.404 0.000 2.289 814 L HA 0.575 4.915 4.340 0.000 0.000 0.285 814 L C -1.674 174.904 176.870 -0.487 0.000 1.049 814 L CA -0.511 54.131 54.840 -0.329 0.000 0.804 814 L CB 0.172 42.131 42.059 -0.167 0.000 1.195 814 L HN 0.569 nan 8.230 nan 0.000 0.428 815 Y N 3.671 123.970 120.300 -0.002 0.000 2.391 815 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 815 Y C -0.365 175.548 175.900 0.020 0.000 0.965 815 Y CA -0.641 57.468 58.100 0.014 0.000 1.067 815 Y CB 1.729 40.198 38.460 0.014 0.000 1.199 815 Y HN 0.577 nan 8.280 nan 0.000 0.450 816 Q N 2.799 122.720 119.800 0.202 0.000 2.275 816 Q HA 0.559 4.899 4.340 0.000 0.000 0.266 816 Q C -0.945 175.146 176.000 0.152 0.000 1.002 816 Q CA -0.491 55.399 55.803 0.144 0.000 0.761 816 Q CB 1.645 30.460 28.738 0.129 0.000 1.255 816 Q HN 0.852 nan 8.270 nan 0.000 0.446 817 S N 2.931 118.657 115.700 0.043 0.000 2.690 817 S HA 0.339 4.809 4.470 0.000 0.000 0.285 817 S C 1.113 175.452 174.600 -0.436 0.000 1.135 817 S CA -0.552 57.626 58.200 -0.036 0.000 1.020 817 S CB 0.060 63.241 63.200 -0.031 0.000 1.159 817 S HN 0.908 nan 8.310 nan 0.000 0.534 818 W N 1.521 122.343 121.300 -0.796 0.000 2.392 818 W HA -0.027 4.633 4.660 -0.000 0.000 0.279 818 W C 1.455 177.585 176.519 -0.649 0.000 1.225 818 W CA 1.341 57.966 57.345 -1.200 0.000 1.233 818 W CB -0.707 28.344 29.460 -0.680 0.000 1.122 818 W HN 0.893 nan 8.180 nan 0.000 0.561 819 R N -1.859 117.913 120.500 -1.214 0.000 2.394 819 R HA 0.179 4.519 4.340 0.000 0.000 0.220 819 R C -0.473 175.274 176.300 -0.921 0.000 0.887 819 R CA 0.001 55.343 56.100 -1.265 0.000 1.034 819 R CB -0.447 28.657 30.300 -1.993 0.000 1.179 819 R HN -0.017 nan 8.270 nan 0.000 0.561 820 Y N 0.088 120.174 120.300 -0.356 0.000 2.634 820 Y HA 0.595 5.145 4.550 0.000 0.000 0.340 820 Y C -0.428 175.408 175.900 -0.107 0.000 1.058 820 Y CA -1.907 56.072 58.100 -0.202 0.000 1.081 820 Y CB 2.338 40.686 38.460 -0.186 0.000 1.295 820 Y HN -0.173 nan 8.280 nan 0.000 0.487 821 S N 0.930 116.705 115.700 0.125 0.000 2.779 821 S HA 0.473 4.943 4.470 0.000 0.000 0.293 821 S C -1.009 173.588 174.600 -0.005 0.000 1.150 821 S CA -0.621 57.612 58.200 0.055 0.000 1.057 821 S CB 0.632 63.852 63.200 0.034 0.000 1.021 821 S HN 0.597 nan 8.310 nan 0.000 0.485 822 Q N 1.329 121.146 119.800 0.029 0.000 2.333 822 Q HA 0.859 5.199 4.340 0.000 0.000 0.266 822 Q C -1.007 174.991 176.000 -0.003 0.000 1.053 822 Q CA -1.027 54.773 55.803 -0.004 0.000 0.890 822 Q CB 2.050 30.817 28.738 0.049 0.000 1.337 822 Q HN 0.674 nan 8.270 nan 0.000 0.474 823 A N 1.619 124.428 122.820 -0.019 0.000 2.411 823 A HA 0.285 4.605 4.320 0.000 0.000 0.285 823 A C -1.648 175.946 177.584 0.017 0.000 1.129 823 A CA -0.573 51.448 52.037 -0.026 0.000 0.736 823 A CB 0.993 19.957 19.000 -0.059 0.000 1.186 823 A HN 0.574 nan 8.150 nan 0.000 0.445 824 D N 2.370 122.801 120.400 0.052 0.000 2.428 824 D HA 0.144 4.784 4.640 0.000 0.000 0.221 824 D C -0.409 175.910 176.300 0.032 0.000 1.123 824 D CA -0.038 54.011 54.000 0.082 0.000 0.869 824 D CB 0.568 41.493 40.800 0.208 0.000 1.032 824 D HN 0.400 nan 8.370 nan 0.000 0.506 825 N N 2.521 121.234 118.700 0.021 0.000 2.402 825 N HA 0.308 5.048 4.740 0.000 0.000 0.252 825 N C 0.002 175.522 175.510 0.016 0.000 1.118 825 N CA -0.319 52.738 53.050 0.012 0.000 0.945 825 N CB 0.911 39.404 38.487 0.010 0.000 1.147 825 N HN 0.391 nan 8.380 nan 0.000 0.495 826 G N 2.616 111.424 108.800 0.014 0.000 4.699 826 G HA2 0.360 4.320 3.960 0.000 0.000 0.308 826 G HA3 0.360 4.320 3.960 0.000 0.000 0.308 826 G C -0.413 174.493 174.900 0.010 0.000 1.399 826 G CA -0.291 44.819 45.100 0.015 0.000 1.221 826 G HN 0.597 nan 8.290 nan 0.000 0.596 827 c N -0.805 117.800 118.600 0.008 0.000 2.913 827 c HA 0.753 5.323 4.570 0.000 0.000 0.322 827 c C 1.971 176.065 174.090 0.007 0.000 1.292 827 c CA 0.065 56.398 56.329 0.007 0.000 1.649 827 c CB 1.448 43.962 42.510 0.006 0.000 2.139 827 c HN 0.584 nan 8.230 nan 0.000 0.475 828 A N 0.581 123.405 122.820 0.006 0.000 1.849 828 A HA -0.121 4.199 4.320 0.000 0.000 0.217 828 A C 0.934 178.522 177.584 0.006 0.000 1.202 828 A CA 2.382 54.422 52.037 0.005 0.000 0.629 828 A CB -0.491 18.512 19.000 0.005 0.000 0.834 828 A HN 0.923 nan 8.150 nan 0.000 0.447 829 E N -1.696 118.507 120.200 0.006 0.000 2.405 829 E HA 0.497 4.847 4.350 0.000 0.000 0.249 829 E C -0.241 176.363 176.600 0.007 0.000 1.028 829 E CA -0.397 56.007 56.400 0.006 0.000 0.897 829 E CB 0.916 30.619 29.700 0.005 0.000 1.262 829 E HN 0.195 nan 8.360 nan 0.000 0.442 830 T N 0.340 114.898 114.554 0.008 0.000 2.898 830 T HA 0.425 4.775 4.350 0.000 0.000 0.301 830 T C -0.695 174.011 174.700 0.011 0.000 1.049 830 T CA -0.356 61.750 62.100 0.010 0.000 1.095 830 T CB 0.517 69.391 68.868 0.010 0.000 0.976 830 T HN 0.268 nan 8.240 nan 0.000 0.539 831 V N 1.680 121.603 119.914 0.014 0.000 2.823 831 V HA 0.631 4.751 4.120 0.000 0.000 0.312 831 V C 0.164 176.271 176.094 0.023 0.000 1.072 831 V CA -1.027 61.283 62.300 0.016 0.000 0.937 831 V CB 2.091 33.922 31.823 0.013 0.000 1.013 831 V HN 0.951 nan 8.190 nan 0.000 0.430 832 T N 3.393 117.960 114.554 0.021 0.000 2.788 832 T HA 0.725 5.075 4.350 0.000 0.000 0.296 832 T C -0.775 173.942 174.700 0.028 0.000 1.009 832 T CA -0.297 61.819 62.100 0.027 0.000 0.949 832 T CB 0.693 69.568 68.868 0.011 0.000 0.946 832 T HN 1.101 nan 8.240 nan 0.000 0.453 833 V N 2.397 122.340 119.914 0.049 0.000 3.130 833 V HA 0.871 4.992 4.120 0.000 0.000 0.310 833 V C -0.841 175.294 176.094 0.067 0.000 1.158 833 V CA -1.326 60.996 62.300 0.036 0.000 1.029 833 V CB 2.033 33.865 31.823 0.016 0.000 1.057 833 V HN 1.077 nan 8.190 nan 0.000 0.436 834 K N 0.813 121.223 120.400 0.016 0.000 2.378 834 K HA 0.879 5.199 4.320 0.000 0.000 0.244 834 K C -1.608 174.929 176.600 -0.104 0.000 1.039 834 K CA -0.883 55.417 56.287 0.021 0.000 0.863 834 K CB 2.420 34.926 32.500 0.009 0.000 1.326 834 K HN 0.570 nan 8.250 nan 0.000 0.460 835 V N 1.537 121.362 119.914 -0.148 0.000 2.370 835 V HA 0.257 4.377 4.120 0.000 0.000 0.283 835 V C -0.339 175.469 176.094 -0.477 0.000 1.023 835 V CA -0.997 61.071 62.300 -0.386 0.000 0.857 835 V CB 1.277 32.764 31.823 -0.560 0.000 0.985 835 V HN 0.525 nan 8.190 nan 0.000 0.443 836 V N 5.619 125.193 119.914 -0.566 0.000 2.465 836 V HA 0.416 4.536 4.120 0.000 0.000 0.279 836 V C -0.455 175.431 176.094 -0.348 0.000 1.045 836 V CA -0.423 61.619 62.300 -0.430 0.000 0.938 836 V CB 0.914 32.328 31.823 -0.680 0.000 0.986 836 V HN 0.716 nan 8.190 nan 0.000 0.467 837 Y N 1.438 121.711 120.300 -0.045 0.000 2.519 837 Y HA 0.280 4.830 4.550 0.000 0.000 0.324 837 Y C 1.347 177.276 175.900 0.048 0.000 1.214 837 Y CA -0.670 57.449 58.100 0.031 0.000 1.260 837 Y CB 0.944 39.443 38.460 0.064 0.000 1.311 837 Y HN 0.649 nan 8.280 nan 0.000 0.505 838 E N 0.259 120.625 120.200 0.276 0.000 2.510 838 E HA -0.193 4.157 4.350 0.000 0.000 0.202 838 E C 0.881 177.549 176.600 0.112 0.000 1.072 838 E CA 0.922 57.427 56.400 0.174 0.000 0.883 838 E CB 0.022 29.819 29.700 0.161 0.000 0.818 838 E HN 0.645 nan 8.360 nan 0.000 0.548 839 D N 0.137 120.607 120.400 0.117 0.000 2.234 839 D HA -0.083 4.557 4.640 0.000 0.000 0.205 839 D C 0.131 176.425 176.300 -0.009 0.000 0.962 839 D CA 1.088 55.087 54.000 -0.001 0.000 0.855 839 D CB 0.194 40.900 40.800 -0.157 0.000 0.951 839 D HN 0.176 nan 8.370 nan 0.000 0.500 840 D N -2.019 118.408 120.400 0.046 0.000 2.839 840 D HA -0.136 4.504 4.640 0.000 0.000 0.194 840 D C -0.202 176.110 176.300 0.019 0.000 0.988 840 D CA 1.381 55.406 54.000 0.041 0.000 1.009 840 D CB -1.266 39.548 40.800 0.024 0.000 1.067 840 D HN 0.407 nan 8.370 nan 0.000 0.444 841 T N -1.944 112.606 114.554 -0.008 0.000 2.902 841 T HA 0.700 5.050 4.350 0.000 0.000 0.280 841 T C 0.103 174.880 174.700 0.128 0.000 0.992 841 T CA -0.695 61.393 62.100 -0.021 0.000 1.015 841 T CB 2.456 71.184 68.868 -0.234 0.000 1.044 841 T HN 0.081 nan 8.240 nan 0.000 0.520 842 E N -0.512 119.770 120.200 0.137 0.000 2.378 842 E HA 0.621 4.971 4.350 0.000 0.000 0.265 842 E C -0.093 176.659 176.600 0.254 0.000 0.932 842 E CA -1.487 55.015 56.400 0.169 0.000 0.795 842 E CB 1.824 31.549 29.700 0.041 0.000 1.296 842 E HN 0.877 nan 8.360 nan 0.000 0.438 843 G N 0.305 109.247 108.800 0.237 0.000 2.521 843 G HA2 0.492 4.452 3.960 0.000 0.000 0.323 843 G HA3 0.492 4.452 3.960 0.000 0.000 0.323 843 G C -0.609 174.390 174.900 0.165 0.000 1.211 843 G CA -0.739 44.525 45.100 0.274 0.000 0.979 843 G HN 0.315 nan 8.290 nan 0.000 0.490 844 L N -0.584 120.728 121.223 0.148 0.000 2.499 844 L HA 0.107 4.447 4.340 0.000 0.000 0.281 844 L C 0.499 177.280 176.870 -0.149 0.000 1.234 844 L CA 0.135 54.923 54.840 -0.086 0.000 0.839 844 L CB 0.434 42.306 42.059 -0.312 0.000 1.104 844 L HN 0.385 nan 8.230 nan 0.000 0.500 845 c N 3.510 121.987 118.600 -0.204 0.000 2.566 845 c HA 0.273 4.843 4.570 0.000 0.000 0.393 845 c C -0.284 173.655 174.090 -0.252 0.000 1.309 845 c CA -0.459 55.799 56.329 -0.119 0.000 1.801 845 c CB -1.403 41.060 42.510 -0.079 0.000 2.493 845 c HN 0.391 nan 8.230 nan 0.000 0.575 846 Y N 1.488 121.777 120.300 -0.019 0.000 2.377 846 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 846 Y C 0.494 176.383 175.900 -0.018 0.000 1.011 846 Y CA -0.477 57.612 58.100 -0.019 0.000 1.093 846 Y CB 1.042 39.488 38.460 -0.023 0.000 1.201 846 Y HN 0.726 nan 8.280 nan 0.000 0.455 847 A N 3.321 126.209 122.820 0.113 0.000 2.260 847 A HA 0.644 4.964 4.320 0.000 0.000 0.312 847 A C -1.079 176.546 177.584 0.068 0.000 1.321 847 A CA -0.540 51.535 52.037 0.063 0.000 0.928 847 A CB -0.152 18.865 19.000 0.029 0.000 1.158 847 A HN 0.534 nan 8.150 nan 0.000 0.542 848 V N 3.063 123.007 119.914 0.051 0.000 2.350 848 V HA 0.549 4.669 4.120 0.000 0.000 0.285 848 V C 0.824 176.930 176.094 0.021 0.000 1.014 848 V CA -0.466 61.854 62.300 0.033 0.000 0.831 848 V CB 0.759 32.596 31.823 0.023 0.000 1.000 848 V HN 1.108 nan 8.190 nan 0.000 0.433 849 A N 7.503 130.333 122.820 0.017 0.000 2.386 849 A HA 0.592 4.912 4.320 0.000 0.000 0.246 849 A C -2.335 175.256 177.584 0.010 0.000 1.089 849 A CA -1.047 50.997 52.037 0.012 0.000 0.790 849 A CB -0.270 18.735 19.000 0.009 0.000 1.042 849 A HN 0.651 nan 8.150 nan 0.000 0.497 850 P HA 0.190 nan 4.420 nan 0.000 0.265 850 P C 1.022 178.327 177.300 0.010 0.000 1.187 850 P CA 1.839 64.945 63.100 0.009 0.000 0.766 850 P CB 0.410 32.114 31.700 0.008 0.000 0.820 851 G N 0.968 109.776 108.800 0.012 0.000 2.186 851 G HA2 -0.313 3.647 3.960 0.000 0.000 0.266 851 G HA3 -0.313 3.647 3.960 0.000 0.000 0.266 851 G C 0.190 175.097 174.900 0.012 0.000 0.982 851 G CA 0.026 45.135 45.100 0.014 0.000 0.670 851 G HN 0.608 nan 8.290 nan 0.000 0.533 852 Q N -0.409 119.397 119.800 0.011 0.000 2.235 852 Q HA 0.608 4.948 4.340 0.000 0.000 0.250 852 Q C -0.086 175.919 176.000 0.009 0.000 0.909 852 Q CA -0.668 55.139 55.803 0.006 0.000 0.910 852 Q CB 1.482 30.222 28.738 0.004 0.000 1.223 852 Q HN 0.712 nan 8.270 nan 0.000 0.432 853 I N 0.329 120.901 120.570 0.002 0.000 2.411 853 I HA 0.442 4.612 4.170 0.000 0.000 0.284 853 I C -1.126 174.974 176.117 -0.028 0.000 1.012 853 I CA 0.201 61.504 61.300 0.006 0.000 1.119 853 I CB 1.973 39.988 38.000 0.025 0.000 1.261 853 I HN 0.308 nan 8.210 nan 0.000 0.448 854 T N 4.181 118.706 114.554 -0.049 0.000 2.924 854 T HA 0.490 4.840 4.350 0.000 0.000 0.291 854 T C -0.251 174.351 174.700 -0.164 0.000 1.045 854 T CA -0.530 61.511 62.100 -0.098 0.000 1.015 854 T CB 1.669 70.490 68.868 -0.078 0.000 1.103 854 T HN 0.636 nan 8.240 nan 0.000 0.496 855 T N 1.793 116.206 114.554 -0.235 0.000 2.851 855 T HA 0.340 4.690 4.350 0.000 0.000 0.298 855 T C 0.870 175.278 174.700 -0.487 0.000 0.977 855 T CA -0.414 61.502 62.100 -0.307 0.000 1.126 855 T CB 0.907 69.545 68.868 -0.384 0.000 0.916 855 T HN 0.348 nan 8.240 nan 0.000 0.529 856 V N 1.376 121.008 119.914 -0.469 0.000 3.497 856 V HA 0.467 4.587 4.120 0.000 0.000 0.272 856 V C 1.020 176.889 176.094 -0.376 0.000 1.474 856 V CA 0.442 62.278 62.300 -0.773 0.000 1.025 856 V CB 0.401 31.935 31.823 -0.482 0.000 0.820 856 V HN 1.059 nan 8.190 nan 0.000 0.437 857 G N 0.155 108.877 108.800 -0.131 0.000 2.619 857 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 857 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 857 G C -2.180 172.800 174.900 0.134 0.000 1.330 857 G CA -0.280 44.877 45.100 0.096 0.000 0.789 857 G HN 0.250 nan 8.290 nan 0.000 0.487 858 D N -0.671 119.846 120.400 0.196 0.000 2.478 858 D HA 0.564 5.204 4.640 0.000 0.000 0.263 858 D C 0.936 177.279 176.300 0.072 0.000 1.153 858 D CA -0.006 54.044 54.000 0.083 0.000 1.038 858 D CB 0.551 41.335 40.800 -0.026 0.000 1.120 858 D HN 0.623 nan 8.370 nan 0.000 0.564 859 G N -1.499 107.240 108.800 -0.101 0.000 2.621 859 G HA2 0.230 4.190 3.960 0.000 0.000 0.271 859 G HA3 0.230 4.190 3.960 0.000 0.000 0.271 859 G C 0.119 175.031 174.900 0.020 0.000 1.236 859 G CA -0.555 44.449 45.100 -0.160 0.000 0.958 859 G HN 0.675 nan 8.290 nan 0.000 0.512 860 Y N -1.068 119.308 120.300 0.127 0.000 2.571 860 Y HA 0.087 4.637 4.550 0.000 0.000 0.294 860 Y C 2.021 178.042 175.900 0.202 0.000 1.141 860 Y CA 0.596 58.816 58.100 0.200 0.000 1.308 860 Y CB -0.757 37.797 38.460 0.156 0.000 1.002 860 Y HN 0.363 nan 8.280 nan 0.000 0.551 861 I N -0.861 119.880 120.570 0.285 0.000 3.728 861 I HA 0.469 4.639 4.170 0.000 0.000 0.307 861 I C 1.273 177.465 176.117 0.125 0.000 1.276 861 I CA -0.133 61.325 61.300 0.264 0.000 1.285 861 I CB -0.408 37.749 38.000 0.263 0.000 1.038 861 I HN 0.067 nan 8.210 nan 0.000 0.445 862 G N 0.985 109.821 108.800 0.061 0.000 2.636 862 G HA2 0.200 4.160 3.960 0.000 0.000 0.246 862 G HA3 0.200 4.160 3.960 0.000 0.000 0.246 862 G C 1.015 175.912 174.900 -0.006 0.000 1.216 862 G CA 0.190 45.276 45.100 -0.022 0.000 0.854 862 G HN 0.425 nan 8.290 nan 0.000 0.572 863 S N -0.356 115.305 115.700 -0.065 0.000 2.440 863 S HA -0.181 4.289 4.470 0.000 0.000 0.238 863 S C 1.590 176.247 174.600 0.094 0.000 1.010 863 S CA 1.500 59.697 58.200 -0.004 0.000 0.972 863 S CB -0.309 62.875 63.200 -0.026 0.000 0.774 863 S HN 0.610 nan 8.310 nan 0.000 0.501 864 H N 1.858 120.812 119.070 -0.194 0.000 2.539 864 H HA 0.433 4.989 4.556 0.000 0.000 0.267 864 H C 1.778 177.054 175.328 -0.085 0.000 0.982 864 H CA -0.225 55.647 56.048 -0.294 0.000 1.146 864 H CB -0.481 28.745 29.762 -0.893 0.000 1.382 864 H HN 0.626 nan 8.280 nan 0.000 0.577 865 G N 0.213 109.101 108.800 0.148 0.000 2.552 865 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 865 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 865 G C -0.278 174.877 174.900 0.425 0.000 1.234 865 G CA -0.149 45.090 45.100 0.233 0.000 0.944 865 G HN 0.598 nan 8.290 nan 0.000 0.568 866 H N 0.901 120.109 119.070 0.230 0.000 2.848 866 H HA 0.393 4.949 4.556 0.000 0.000 0.341 866 H C 1.068 176.559 175.328 0.271 0.000 1.060 866 H CA -0.160 56.029 56.048 0.235 0.000 1.444 866 H CB 0.684 30.533 29.762 0.145 0.000 1.446 866 H HN 0.865 nan 8.280 nan 0.000 0.583 867 A N 4.374 127.378 122.820 0.307 0.000 2.444 867 A HA 0.025 4.345 4.320 0.000 0.000 0.287 867 A C 1.608 179.239 177.584 0.080 0.000 1.195 867 A CA -0.288 51.812 52.037 0.105 0.000 0.858 867 A CB 0.022 19.014 19.000 -0.013 0.000 1.117 867 A HN 0.905 nan 8.150 nan 0.000 0.521 868 R N 1.829 122.377 120.500 0.079 0.000 2.088 868 R HA -0.030 4.310 4.340 0.000 0.000 0.232 868 R C 0.151 176.602 176.300 0.252 0.000 1.136 868 R CA 2.606 58.818 56.100 0.186 0.000 0.926 868 R CB -0.155 30.295 30.300 0.249 0.000 0.837 868 R HN 0.981 nan 8.270 nan 0.000 0.429 869 Y N -4.675 115.587 120.300 -0.063 0.000 2.814 869 Y HA 0.357 4.907 4.550 -0.000 0.000 0.348 869 Y C -1.727 174.119 175.900 -0.090 0.000 1.245 869 Y CA -1.543 56.515 58.100 -0.069 0.000 1.086 869 Y CB 0.706 39.141 38.460 -0.043 0.000 1.373 869 Y HN -0.218 nan 8.280 nan 0.000 0.451 870 L N 2.739 123.947 121.223 -0.025 0.000 2.257 870 L HA 0.779 5.119 4.340 0.000 0.000 0.290 870 L C -0.116 176.747 176.870 -0.012 0.000 1.044 870 L CA -0.702 54.080 54.840 -0.097 0.000 0.810 870 L CB 0.917 42.952 42.059 -0.040 0.000 1.193 870 L HN 0.912 nan 8.230 nan 0.000 0.425 871 A N 5.300 128.037 122.820 -0.139 0.000 2.325 871 A HA 0.638 4.958 4.320 0.000 0.000 0.333 871 A C -0.158 177.428 177.584 0.004 0.000 1.155 871 A CA -0.760 51.274 52.037 -0.004 0.000 0.814 871 A CB 0.978 19.935 19.000 -0.071 0.000 1.206 871 A HN 0.865 nan 8.150 nan 0.000 0.482 872 R N 0.421 120.943 120.500 0.038 0.000 2.582 872 R HA 0.472 4.812 4.340 0.000 0.000 0.271 872 R C -1.010 175.300 176.300 0.016 0.000 1.078 872 R CA -0.212 55.902 56.100 0.024 0.000 1.127 872 R CB 0.354 30.671 30.300 0.028 0.000 1.038 872 R HN 0.480 nan 8.270 nan 0.000 0.500 873 c N 4.089 122.695 118.600 0.011 0.000 2.319 873 c HA 0.514 5.084 4.570 0.000 0.000 0.335 873 c C 0.342 174.435 174.090 0.004 0.000 1.274 873 c CA -0.592 55.739 56.329 0.004 0.000 1.806 873 c CB 0.086 42.595 42.510 -0.002 0.000 2.329 873 c HN 0.694 nan 8.230 nan 0.000 0.524 874 L N 0.000 121.225 121.223 0.003 0.000 0.000 874 L HA 0.000 4.340 4.340 0.000 0.000 0.000 874 L CA 0.000 54.842 54.840 0.003 0.000 0.000 874 L CB 0.000 42.063 42.059 0.006 0.000 0.000 874 L HN 0.000 nan 8.230 nan 0.000 0.000