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 3gga_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.974 120.785 119.800 0.019 0.000 2.347 2 Q HA 0.614 4.954 4.340 0.000 0.000 0.262 2 Q C -0.926 175.084 176.000 0.018 0.000 0.980 2 Q CA -0.583 55.229 55.803 0.015 0.000 0.867 2 Q CB 0.775 29.527 28.738 0.022 0.000 1.242 2 Q HN 0.376 nan 8.270 nan 0.000 0.453 3 I N 3.956 124.527 120.570 0.002 0.000 2.321 3 I HA 0.244 4.414 4.170 0.000 0.000 0.291 3 I C 0.633 176.733 176.117 -0.029 0.000 0.998 3 I CA -0.560 60.740 61.300 0.000 0.000 1.227 3 I CB 1.547 39.544 38.000 -0.006 0.000 1.368 3 I HN 0.634 nan 8.210 nan 0.000 0.466 4 T N 3.637 118.178 114.554 -0.021 0.000 2.816 4 T HA 0.472 4.822 4.350 0.000 0.000 0.282 4 T C 0.464 175.050 174.700 -0.190 0.000 0.993 4 T CA -0.574 61.442 62.100 -0.140 0.000 0.994 4 T CB 1.223 70.049 68.868 -0.071 0.000 1.025 4 T HN 0.487 nan 8.240 nan 0.000 0.529 5 L N -0.279 120.700 121.223 -0.407 0.000 3.014 5 L HA 0.325 4.665 4.340 0.000 0.000 0.263 5 L C 1.198 177.930 176.870 -0.229 0.000 1.207 5 L CA -0.636 54.039 54.840 -0.275 0.000 1.017 5 L CB -0.224 41.682 42.059 -0.255 0.000 1.360 5 L HN 0.774 nan 8.230 nan 0.000 0.560 6 W N 0.294 121.586 121.300 -0.012 0.000 2.358 6 W HA -0.073 4.587 4.660 0.000 0.000 0.303 6 W C 1.411 177.923 176.519 -0.012 0.000 1.208 6 W CA 0.378 57.715 57.345 -0.012 0.000 1.274 6 W CB -0.282 29.174 29.460 -0.008 0.000 1.138 6 W HN 0.154 nan 8.180 nan 0.000 0.515 7 Q N 0.216 120.142 119.800 0.210 0.000 2.195 7 Q HA 0.354 4.695 4.340 0.000 0.000 0.250 7 Q C 0.013 176.042 176.000 0.049 0.000 0.988 7 Q CA -1.056 54.815 55.803 0.112 0.000 0.911 7 Q CB 1.231 30.033 28.738 0.107 0.000 1.258 7 Q HN -0.098 nan 8.270 nan 0.000 0.475 8 R N 1.926 122.444 120.500 0.031 0.000 2.570 8 R HA 0.048 4.388 4.340 0.000 0.000 0.277 8 R C -1.918 174.387 176.300 0.008 0.000 1.039 8 R CA -0.959 55.146 56.100 0.009 0.000 1.065 8 R CB 0.026 30.331 30.300 0.007 0.000 0.964 8 R HN 0.295 nan 8.270 nan 0.000 0.428 9 P HA 0.058 nan 4.420 nan 0.000 0.230 9 P C -0.692 176.607 177.300 -0.003 0.000 1.791 9 P CA 0.173 63.270 63.100 -0.006 0.000 1.020 9 P CB 0.006 31.693 31.700 -0.021 0.000 1.977 10 L N 2.267 123.493 121.223 0.005 0.000 2.319 10 L HA 0.375 4.716 4.340 0.000 0.000 0.280 10 L C 0.972 177.846 176.870 0.007 0.000 1.099 10 L CA -0.623 54.220 54.840 0.005 0.000 0.828 10 L CB 1.129 43.193 42.059 0.007 0.000 1.150 10 L HN 0.088 nan 8.230 nan 0.000 0.442 11 V N -0.441 119.476 119.914 0.005 0.000 3.141 11 V HA 0.619 4.739 4.120 0.000 0.000 0.312 11 V C -0.041 176.058 176.094 0.009 0.000 1.157 11 V CA -0.699 61.606 62.300 0.009 0.000 1.041 11 V CB 1.934 33.762 31.823 0.010 0.000 1.071 11 V HN 0.624 nan 8.190 nan 0.000 0.441 12 T N 3.874 118.435 114.554 0.012 0.000 2.806 12 T HA 0.685 5.035 4.350 0.000 0.000 0.290 12 T C 0.003 174.710 174.700 0.013 0.000 0.966 12 T CA 0.076 62.182 62.100 0.011 0.000 1.060 12 T CB 0.495 69.370 68.868 0.011 0.000 0.927 12 T HN 0.911 nan 8.240 nan 0.000 0.485 13 I N -0.310 120.265 120.570 0.008 0.000 2.910 13 I HA 0.775 4.946 4.170 0.000 0.000 0.310 13 I C -0.548 175.571 176.117 0.004 0.000 1.043 13 I CA -1.254 60.051 61.300 0.008 0.000 1.053 13 I CB 2.084 40.087 38.000 0.005 0.000 1.242 13 I HN 0.331 nan 8.210 nan 0.000 0.452 14 K N 4.303 124.706 120.400 0.004 0.000 2.426 14 K HA 0.691 5.011 4.320 0.000 0.000 0.254 14 K C -1.841 174.756 176.600 -0.005 0.000 0.936 14 K CA -0.709 55.577 56.287 -0.001 0.000 0.801 14 K CB 2.376 34.876 32.500 0.001 0.000 1.139 14 K HN 0.813 nan 8.250 nan 0.000 0.424 15 I N 2.396 122.958 120.570 -0.013 0.000 2.571 15 I HA 0.333 4.503 4.170 0.000 0.000 0.289 15 I C 0.181 176.281 176.117 -0.028 0.000 1.115 15 I CA 0.013 61.300 61.300 -0.021 0.000 1.045 15 I CB 1.722 39.705 38.000 -0.029 0.000 1.238 15 I HN 0.850 nan 8.210 nan 0.000 0.424 16 G N 5.077 113.861 108.800 -0.028 0.000 2.395 16 G HA2 -0.079 3.881 3.960 0.000 0.000 0.300 16 G HA3 -0.079 3.881 3.960 0.000 0.000 0.300 16 G C 1.057 175.944 174.900 -0.021 0.000 0.998 16 G CA 0.712 45.795 45.100 -0.028 0.000 1.046 16 G HN 2.052 nan 8.290 nan 0.000 0.513 17 G N -1.534 107.257 108.800 -0.015 0.000 2.377 17 G HA2 -0.327 3.634 3.960 0.000 0.000 0.250 17 G HA3 -0.327 3.634 3.960 0.000 0.000 0.250 17 G C 0.569 175.462 174.900 -0.011 0.000 1.039 17 G CA 1.123 46.216 45.100 -0.011 0.000 0.625 17 G HN 1.178 nan 8.290 nan 0.000 0.526 18 Q N 0.187 119.978 119.800 -0.015 0.000 2.293 18 Q HA 0.623 4.963 4.340 0.000 0.000 0.251 18 Q C 0.157 176.150 176.000 -0.011 0.000 0.930 18 Q CA -0.229 55.565 55.803 -0.014 0.000 0.893 18 Q CB 1.309 30.035 28.738 -0.019 0.000 1.215 18 Q HN 0.432 nan 8.270 nan 0.000 0.425 19 L N 2.895 124.112 121.223 -0.009 0.000 2.275 19 L HA 0.430 4.770 4.340 0.000 0.000 0.288 19 L C -0.079 176.787 176.870 -0.007 0.000 1.046 19 L CA -0.202 54.635 54.840 -0.006 0.000 0.805 19 L CB 0.730 42.787 42.059 -0.003 0.000 1.193 19 L HN 0.457 nan 8.230 nan 0.000 0.426 20 K N 2.454 122.850 120.400 -0.006 0.000 2.443 20 K HA 0.459 4.779 4.320 0.000 0.000 0.251 20 K C -1.127 175.471 176.600 -0.003 0.000 0.972 20 K CA -0.910 55.373 56.287 -0.007 0.000 0.833 20 K CB 2.789 35.282 32.500 -0.011 0.000 1.317 20 K HN 0.433 nan 8.250 nan 0.000 0.441 21 E N 0.724 120.922 120.200 -0.004 0.000 2.216 21 E HA 0.552 4.903 4.350 0.000 0.000 0.279 21 E C -1.497 175.101 176.600 -0.003 0.000 0.997 21 E CA -0.553 55.846 56.400 -0.002 0.000 0.817 21 E CB 1.592 31.291 29.700 -0.001 0.000 1.096 21 E HN 0.624 nan 8.360 nan 0.000 0.393 22 A N 3.601 126.419 122.820 -0.002 0.000 2.515 22 A HA 0.475 4.795 4.320 0.000 0.000 0.298 22 A C -1.729 175.852 177.584 -0.005 0.000 1.059 22 A CA -0.731 51.304 52.037 -0.004 0.000 0.698 22 A CB 1.267 20.265 19.000 -0.004 0.000 1.289 22 A HN 0.514 nan 8.150 nan 0.000 0.404 23 L N 1.665 122.883 121.223 -0.008 0.000 2.292 23 L HA 0.538 4.878 4.340 0.000 0.000 0.284 23 L C -0.679 176.183 176.870 -0.013 0.000 1.065 23 L CA -0.222 54.612 54.840 -0.010 0.000 0.806 23 L CB 0.745 42.796 42.059 -0.013 0.000 1.175 23 L HN 0.584 nan 8.230 nan 0.000 0.431 24 L N 4.909 126.123 121.223 -0.015 0.000 2.295 24 L HA 0.313 4.653 4.340 0.000 0.000 0.288 24 L C -0.594 176.262 176.870 -0.023 0.000 1.079 24 L CA -0.203 54.626 54.840 -0.019 0.000 0.830 24 L CB 0.576 42.622 42.059 -0.022 0.000 1.200 24 L HN 0.565 nan 8.230 nan 0.000 0.438 25 D N 1.667 122.054 120.400 -0.021 0.000 2.446 25 D HA 0.110 4.751 4.640 0.000 0.000 0.251 25 D C 1.211 177.497 176.300 -0.023 0.000 1.137 25 D CA -0.383 53.603 54.000 -0.024 0.000 0.890 25 D CB 1.393 42.179 40.800 -0.023 0.000 1.071 25 D HN 0.558 nan 8.370 nan 0.000 0.528 26 T N -0.309 114.231 114.554 -0.025 0.000 3.007 26 T HA -0.000 4.350 4.350 0.000 0.000 0.270 26 T C 1.651 176.339 174.700 -0.020 0.000 1.107 26 T CA 0.680 62.769 62.100 -0.020 0.000 1.118 26 T CB 0.039 68.896 68.868 -0.019 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.484 109.269 108.800 -0.026 0.000 3.141 27 G HA2 0.533 4.494 3.960 0.000 0.000 0.218 27 G HA3 0.533 4.494 3.960 0.000 0.000 0.218 27 G C 0.305 175.188 174.900 -0.029 0.000 1.170 27 G CA -0.023 45.060 45.100 -0.028 0.000 0.769 27 G HN 0.810 nan 8.290 nan 0.000 0.546 28 A N 0.200 123.005 122.820 -0.024 0.000 2.287 28 A HA 0.557 4.878 4.320 0.000 0.000 0.317 28 A C 0.519 178.095 177.584 -0.013 0.000 1.220 28 A CA -0.492 51.532 52.037 -0.022 0.000 0.835 28 A CB 1.084 20.071 19.000 -0.022 0.000 1.180 28 A HN 0.019 nan 8.150 nan 0.000 0.500 29 D N 0.844 121.238 120.400 -0.011 0.000 2.117 29 D HA -0.051 4.589 4.640 0.000 0.000 0.197 29 D C 0.098 176.401 176.300 0.005 0.000 0.987 29 D CA 1.673 55.672 54.000 -0.001 0.000 0.829 29 D CB 0.243 41.045 40.800 0.004 0.000 0.961 29 D HN 0.640 nan 8.370 nan 0.000 0.460 30 D N -0.860 119.543 120.400 0.004 0.000 2.392 30 D HA 0.264 4.904 4.640 0.000 0.000 0.246 30 D C -0.357 175.949 176.300 0.009 0.000 1.013 30 D CA -0.326 53.682 54.000 0.013 0.000 0.993 30 D CB 1.342 42.154 40.800 0.020 0.000 1.219 30 D HN -0.258 nan 8.370 nan 0.000 0.538 31 T N 0.588 115.152 114.554 0.017 0.000 2.744 31 T HA 0.435 4.786 4.350 0.000 0.000 0.291 31 T C -0.191 174.521 174.700 0.019 0.000 0.957 31 T CA -0.494 61.615 62.100 0.015 0.000 1.002 31 T CB 0.720 69.598 68.868 0.018 0.000 0.919 31 T HN 0.047 nan 8.240 nan 0.000 0.468 32 V N 5.606 125.526 119.914 0.009 0.000 2.444 32 V HA 0.525 4.645 4.120 0.000 0.000 0.294 32 V C -0.270 175.825 176.094 0.002 0.000 1.022 32 V CA -0.905 61.400 62.300 0.009 0.000 0.850 32 V CB 1.477 33.300 31.823 0.000 0.000 0.992 32 V HN 0.729 nan 8.190 nan 0.000 0.426 33 L N 2.796 124.021 121.223 0.003 0.000 2.330 33 L HA 0.578 4.919 4.340 0.000 0.000 0.271 33 L C 0.469 177.330 176.870 -0.014 0.000 1.013 33 L CA -0.788 54.046 54.840 -0.009 0.000 0.816 33 L CB 2.092 44.142 42.059 -0.016 0.000 1.287 33 L HN 0.621 nan 8.230 nan 0.000 0.435 34 E N 0.842 121.031 120.200 -0.018 0.000 2.437 34 E HA -0.062 4.288 4.350 0.000 0.000 0.263 34 E C -0.374 176.210 176.600 -0.028 0.000 1.030 34 E CA -0.068 56.320 56.400 -0.021 0.000 0.934 34 E CB 0.470 30.158 29.700 -0.020 0.000 0.943 34 E HN 0.322 nan 8.360 nan 0.000 0.444 35 E N 2.830 123.013 120.200 -0.028 0.000 2.765 35 E HA -0.081 4.269 4.350 0.000 0.000 0.256 35 E C -0.441 176.134 176.600 -0.042 0.000 0.935 35 E CA 1.015 57.394 56.400 -0.036 0.000 0.954 35 E CB 0.075 29.755 29.700 -0.033 0.000 0.908 35 E HN 0.459 nan 8.360 nan 0.000 0.500 36 M N 0.550 120.117 119.600 -0.055 0.000 3.644 36 M HA 0.618 5.098 4.480 0.000 0.000 0.311 36 M C -1.114 175.131 176.300 -0.091 0.000 1.411 36 M CA -0.670 54.590 55.300 -0.067 0.000 0.878 36 M CB 0.735 33.290 32.600 -0.075 0.000 1.848 36 M HN 0.317 nan 8.290 nan 0.000 0.502 37 S N 0.784 116.422 115.700 -0.104 0.000 2.532 37 S HA 0.926 5.396 4.470 0.000 0.000 0.301 37 S C -0.942 173.526 174.600 -0.220 0.000 1.083 37 S CA -0.820 57.306 58.200 -0.124 0.000 1.025 37 S CB 1.192 64.362 63.200 -0.049 0.000 1.056 37 S HN 0.615 nan 8.310 nan 0.000 0.494 38 L N 2.331 123.347 121.223 -0.345 0.000 2.376 38 L HA 0.631 4.971 4.340 0.000 0.000 0.258 38 L C -2.232 174.549 176.870 -0.148 0.000 1.013 38 L CA -1.862 52.748 54.840 -0.383 0.000 0.822 38 L CB 2.376 43.946 42.059 -0.815 0.000 1.388 38 L HN 0.518 nan 8.230 nan 0.000 0.413 39 P HA 0.566 nan 4.420 nan 0.000 0.278 39 P C -0.128 177.273 177.300 0.168 0.000 1.266 39 P CA 0.058 63.200 63.100 0.070 0.000 0.807 39 P CB 1.298 33.022 31.700 0.039 0.000 1.094 40 G N -0.220 108.692 108.800 0.186 0.000 2.655 40 G HA2 -0.001 3.959 3.960 0.000 0.000 0.680 40 G HA3 -0.001 3.959 3.960 0.000 0.000 0.680 40 G C -0.958 174.085 174.900 0.239 0.000 1.302 40 G CA -0.698 44.519 45.100 0.195 0.000 0.872 40 G HN 0.806 nan 8.290 nan 0.000 0.540 41 R N 0.153 120.728 120.500 0.125 0.000 2.457 41 R HA 0.733 5.073 4.340 0.000 0.000 0.284 41 R C 0.254 176.547 176.300 -0.011 0.000 1.024 41 R CA -0.632 55.456 56.100 -0.019 0.000 1.025 41 R CB 0.432 30.665 30.300 -0.113 0.000 1.063 41 R HN 0.976 nan 8.270 nan 0.000 0.493 42 W N 2.266 123.443 121.300 -0.206 0.000 2.844 42 W HA 0.560 5.221 4.660 0.001 0.000 0.340 42 W C -1.156 175.223 176.519 -0.233 0.000 1.093 42 W CA -1.096 56.004 57.345 -0.409 0.000 1.212 42 W CB 0.716 29.611 29.460 -0.941 0.000 1.422 42 W HN 0.331 nan 8.180 nan 0.000 0.515 43 K N 2.920 123.367 120.400 0.078 0.000 2.110 43 K HA 0.426 4.747 4.320 0.000 0.000 0.263 43 K C -2.226 174.555 176.600 0.302 0.000 0.975 43 K CA -1.609 54.731 56.287 0.089 0.000 0.895 43 K CB 1.554 34.074 32.500 0.033 0.000 1.060 43 K HN 0.097 nan 8.250 nan 0.000 0.448 44 P HA 0.165 nan 4.420 nan 0.000 0.277 44 P C -1.290 176.075 177.300 0.108 0.000 1.240 44 P CA -0.340 62.892 63.100 0.219 0.000 0.798 44 P CB 1.006 32.840 31.700 0.222 0.000 0.979 45 K N 1.764 122.212 120.400 0.080 0.000 2.532 45 K HA 0.505 4.826 4.320 0.000 0.000 0.265 45 K C -1.082 175.567 176.600 0.083 0.000 0.948 45 K CA -0.778 55.551 56.287 0.071 0.000 0.842 45 K CB 1.600 34.140 32.500 0.066 0.000 1.392 45 K HN 0.348 nan 8.250 nan 0.000 0.436 46 M N 5.275 124.940 119.600 0.108 0.000 2.149 46 M HA 0.389 4.869 4.480 0.000 0.000 0.342 46 M C -0.265 176.222 176.300 0.313 0.000 1.068 46 M CA -0.679 54.734 55.300 0.188 0.000 0.991 46 M CB 0.644 33.320 32.600 0.127 0.000 1.596 46 M HN 0.525 nan 8.290 nan 0.000 0.439 47 I N -0.097 120.631 120.570 0.263 0.000 2.474 47 I HA 0.879 5.049 4.170 0.000 0.000 0.294 47 I C 0.202 176.181 176.117 -0.230 0.000 1.005 47 I CA -0.858 60.502 61.300 0.100 0.000 1.113 47 I CB 2.016 40.026 38.000 0.017 0.000 1.289 47 I HN 0.651 nan 8.210 nan 0.000 0.436 48 G N 3.423 111.804 108.800 -0.697 0.000 2.335 48 G HA2 0.636 4.596 3.960 0.000 0.000 0.316 48 G HA3 0.636 4.596 3.960 0.000 0.000 0.316 48 G C -0.211 174.360 174.900 -0.548 0.000 1.129 48 G CA -0.427 43.894 45.100 -1.299 0.000 0.899 48 G HN 1.028 nan 8.290 nan 0.000 0.448 49 G N 0.852 109.413 108.800 -0.399 0.000 3.119 49 G HA2 0.410 4.370 3.960 0.000 0.000 0.206 49 G HA3 0.410 4.370 3.960 0.000 0.000 0.206 49 G C 0.757 175.554 174.900 -0.172 0.000 1.313 49 G CA -0.523 44.448 45.100 -0.215 0.000 1.010 49 G HN 0.468 nan 8.290 nan 0.000 0.578 50 I N 0.465 120.972 120.570 -0.107 0.000 2.315 50 I HA 0.089 4.259 4.170 0.000 0.000 0.248 50 I C 2.334 178.415 176.117 -0.061 0.000 1.117 50 I CA 1.879 63.134 61.300 -0.075 0.000 1.404 50 I CB -0.064 37.905 38.000 -0.052 0.000 1.071 50 I HN 0.426 nan 8.210 nan 0.000 0.419 51 G N -0.861 107.903 108.800 -0.059 0.000 3.337 51 G HA2 0.542 4.502 3.960 0.000 0.000 0.246 51 G HA3 0.542 4.502 3.960 0.000 0.000 0.246 51 G C 0.574 175.462 174.900 -0.020 0.000 1.131 51 G CA 0.328 45.410 45.100 -0.031 0.000 0.773 51 G HN 0.780 nan 8.290 nan 0.000 0.544 52 G N -0.621 108.143 108.800 -0.060 0.000 2.331 52 G HA2 0.104 4.065 3.960 0.000 0.000 0.479 52 G HA3 0.104 4.065 3.960 0.000 0.000 0.479 52 G C -1.053 173.781 174.900 -0.110 0.000 1.262 52 G CA -1.163 43.931 45.100 -0.009 0.000 1.029 52 G HN 0.168 nan 8.290 nan 0.000 0.487 53 F N 0.870 120.819 119.950 -0.001 0.000 2.399 53 F HA 0.746 5.273 4.527 0.000 0.000 0.334 53 F C 1.214 177.013 175.800 -0.002 0.000 1.097 53 F CA -0.229 57.770 58.000 -0.000 0.000 1.076 53 F CB 1.534 40.535 39.000 0.001 0.000 1.162 53 F HN 0.607 nan 8.300 nan 0.000 0.495 54 I N -0.585 120.074 120.570 0.149 0.000 2.846 54 I HA 0.552 4.722 4.170 0.000 0.000 0.307 54 I C -0.934 175.243 176.117 0.100 0.000 1.053 54 I CA -1.173 60.184 61.300 0.095 0.000 1.050 54 I CB 2.059 40.080 38.000 0.035 0.000 1.239 54 I HN 0.403 nan 8.210 nan 0.000 0.439 55 K N 3.705 124.142 120.400 0.062 0.000 2.258 55 K HA 0.577 4.897 4.320 0.000 0.000 0.284 55 K C -0.741 175.865 176.600 0.010 0.000 1.051 55 K CA -0.529 55.785 56.287 0.044 0.000 0.923 55 K CB 1.375 33.894 32.500 0.032 0.000 1.046 55 K HN 0.648 nan 8.250 nan 0.000 0.474 56 V N 1.027 120.946 119.914 0.008 0.000 3.126 56 V HA 0.625 4.745 4.120 0.000 0.000 0.314 56 V C -0.767 175.289 176.094 -0.064 0.000 1.138 56 V CA -1.254 61.029 62.300 -0.029 0.000 1.034 56 V CB 1.778 33.602 31.823 0.001 0.000 1.075 56 V HN 0.721 nan 8.190 nan 0.000 0.442 57 R N 1.478 121.890 120.500 -0.148 0.000 2.346 57 R HA 0.478 4.819 4.340 0.000 0.000 0.311 57 R C -0.680 175.536 176.300 -0.141 0.000 0.983 57 R CA -0.447 55.493 56.100 -0.266 0.000 0.880 57 R CB 1.719 31.549 30.300 -0.783 0.000 1.100 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.546 123.302 119.800 -0.074 0.000 2.368 58 Q HA 0.200 4.540 4.340 0.000 0.000 0.256 58 Q C -1.448 174.514 176.000 -0.063 0.000 0.980 58 Q CA -0.487 55.316 55.803 -0.002 0.000 0.887 58 Q CB 0.696 29.461 28.738 0.045 0.000 1.221 58 Q HN 0.518 nan 8.270 nan 0.000 0.458 59 Y N 2.404 122.775 120.300 0.119 0.000 2.331 59 Y HA 0.290 4.840 4.550 0.000 0.000 0.338 59 Y C -0.013 175.934 175.900 0.078 0.000 0.992 59 Y CA -0.786 57.386 58.100 0.120 0.000 1.121 59 Y CB 1.253 39.771 38.460 0.097 0.000 1.184 59 Y HN 0.547 nan 8.280 nan 0.000 0.469 60 D N 2.201 122.721 120.400 0.202 0.000 2.253 60 D HA 0.103 4.744 4.640 0.000 0.000 0.249 60 D C -0.187 176.180 176.300 0.113 0.000 1.049 60 D CA -0.398 53.678 54.000 0.127 0.000 0.929 60 D CB 1.295 42.144 40.800 0.083 0.000 1.176 60 D HN 0.632 nan 8.370 nan 0.000 0.437 61 Q N 0.461 120.309 119.800 0.080 0.000 2.459 61 Q HA -0.174 4.166 4.340 0.000 0.000 0.322 61 Q C -1.222 174.814 176.000 0.060 0.000 1.427 61 Q CA 0.256 56.095 55.803 0.061 0.000 0.861 61 Q CB -0.689 28.081 28.738 0.053 0.000 1.137 61 Q HN 0.332 nan 8.270 nan 0.000 0.394 62 I N 2.033 122.638 120.570 0.057 0.000 2.412 62 I HA 0.302 4.473 4.170 0.000 0.000 0.296 62 I C 0.302 176.434 176.117 0.025 0.000 0.987 62 I CA -0.862 60.461 61.300 0.038 0.000 1.180 62 I CB 1.239 39.259 38.000 0.033 0.000 1.340 62 I HN 0.358 nan 8.210 nan 0.000 0.455 63 L N 7.781 129.013 121.223 0.015 0.000 2.350 63 L HA 0.602 4.942 4.340 0.000 0.000 0.275 63 L C -0.635 176.239 176.870 0.007 0.000 1.099 63 L CA 0.137 54.985 54.840 0.013 0.000 0.808 63 L CB 0.947 43.012 42.059 0.010 0.000 1.149 63 L HN 0.566 nan 8.230 nan 0.000 0.442 64 I N 3.704 124.281 120.570 0.012 0.000 2.649 64 I HA 0.296 4.466 4.170 0.000 0.000 0.289 64 I C -1.248 174.881 176.117 0.020 0.000 1.222 64 I CA -0.443 60.864 61.300 0.011 0.000 1.046 64 I CB 1.623 39.628 38.000 0.009 0.000 1.272 64 I HN 0.786 nan 8.210 nan 0.000 0.425 65 E N 8.256 128.468 120.200 0.019 0.000 2.089 65 E HA 0.382 4.732 4.350 0.000 0.000 0.284 65 E C -1.272 175.349 176.600 0.036 0.000 1.023 65 E CA -0.569 55.849 56.400 0.030 0.000 0.819 65 E CB 0.901 30.613 29.700 0.020 0.000 1.076 65 E HN 0.547 nan 8.360 nan 0.000 0.396 66 I N 5.058 125.662 120.570 0.056 0.000 2.307 66 I HA 0.117 4.288 4.170 0.000 0.000 0.287 66 I C 0.225 176.390 176.117 0.081 0.000 1.054 66 I CA -0.509 60.820 61.300 0.049 0.000 1.218 66 I CB 1.056 39.073 38.000 0.028 0.000 1.398 66 I HN 0.731 nan 8.210 nan 0.000 0.475 67 C N 5.713 125.052 119.300 0.065 0.000 4.350 67 C HA -0.185 4.276 4.460 0.000 0.000 0.302 67 C C 1.575 176.652 174.990 0.146 0.000 1.390 67 C CA 0.680 59.746 59.018 0.080 0.000 2.016 67 C CB -2.199 25.576 27.740 0.059 0.000 1.271 67 C HN 1.306 nan 8.230 nan 0.000 0.760 68 G N -0.484 108.378 108.800 0.104 0.000 2.284 68 G HA2 -0.206 3.754 3.960 0.000 0.000 0.230 68 G HA3 -0.206 3.754 3.960 0.000 0.000 0.230 68 G C -0.283 174.610 174.900 -0.011 0.000 1.021 68 G CA 0.586 45.716 45.100 0.051 0.000 0.619 68 G HN 1.056 nan 8.290 nan 0.000 0.510 69 H N 1.297 120.369 119.070 0.003 0.000 2.489 69 H HA 0.635 5.191 4.556 0.001 0.000 0.322 69 H C 0.392 175.722 175.328 0.003 0.000 1.091 69 H CA -0.189 55.860 56.048 0.003 0.000 1.291 69 H CB 1.133 30.897 29.762 0.003 0.000 1.436 69 H HN 0.215 nan 8.280 nan 0.000 0.480 70 K N 1.742 122.190 120.400 0.081 0.000 2.218 70 K HA 0.702 5.022 4.320 0.000 0.000 0.276 70 K C -0.651 175.985 176.600 0.061 0.000 1.022 70 K CA -0.536 55.782 56.287 0.052 0.000 0.946 70 K CB 1.109 33.622 32.500 0.021 0.000 1.000 70 K HN 0.703 nan 8.250 nan 0.000 0.468 71 A N 2.874 125.720 122.820 0.045 0.000 2.574 71 A HA 0.659 4.979 4.320 0.000 0.000 0.297 71 A C -1.532 176.069 177.584 0.029 0.000 1.062 71 A CA -0.728 51.332 52.037 0.039 0.000 0.686 71 A CB 0.864 19.887 19.000 0.039 0.000 1.285 71 A HN 0.548 nan 8.150 nan 0.000 0.403 72 I N 0.549 121.136 120.570 0.028 0.000 2.608 72 I HA 0.837 5.007 4.170 0.000 0.000 0.295 72 I C 0.614 176.749 176.117 0.030 0.000 1.049 72 I CA 0.470 61.787 61.300 0.028 0.000 1.063 72 I CB 2.473 40.489 38.000 0.026 0.000 1.248 72 I HN 1.300 nan 8.210 nan 0.000 0.424 73 G N 2.141 110.962 108.800 0.035 0.000 2.317 73 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 73 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 73 G C -1.350 173.581 174.900 0.052 0.000 1.287 73 G CA -0.767 44.356 45.100 0.039 0.000 0.850 73 G HN 0.409 nan 8.290 nan 0.000 0.515 74 T N 0.343 114.930 114.554 0.055 0.000 2.851 74 T HA 0.496 4.846 4.350 0.000 0.000 0.298 74 T C 0.009 174.756 174.700 0.078 0.000 0.977 74 T CA 0.097 62.242 62.100 0.075 0.000 1.126 74 T CB 1.064 69.972 68.868 0.066 0.000 0.916 74 T HN 0.609 nan 8.240 nan 0.000 0.529 75 V N 5.775 125.757 119.914 0.112 0.000 2.495 75 V HA 0.456 4.576 4.120 0.000 0.000 0.298 75 V C -0.091 176.098 176.094 0.160 0.000 1.031 75 V CA -0.864 61.500 62.300 0.107 0.000 0.871 75 V CB 1.593 33.461 31.823 0.075 0.000 0.988 75 V HN 0.694 nan 8.190 nan 0.000 0.432 76 L N 5.171 126.459 121.223 0.108 0.000 2.309 76 L HA 0.731 5.071 4.340 0.000 0.000 0.282 76 L C -0.682 176.243 176.870 0.093 0.000 1.036 76 L CA -0.782 54.121 54.840 0.105 0.000 0.806 76 L CB 1.752 43.846 42.059 0.058 0.000 1.220 76 L HN 0.315 nan 8.230 nan 0.000 0.429 77 V N 1.540 121.517 119.914 0.104 0.000 2.588 77 V HA 0.945 5.065 4.120 0.000 0.000 0.304 77 V C 0.284 176.376 176.094 -0.004 0.000 1.042 77 V CA -0.241 62.093 62.300 0.057 0.000 0.877 77 V CB 1.492 33.374 31.823 0.097 0.000 0.996 77 V HN 1.032 nan 8.190 nan 0.000 0.425 78 G N 4.540 113.330 108.800 -0.017 0.000 2.428 78 G HA2 0.495 4.455 3.960 0.000 0.000 0.305 78 G HA3 0.495 4.455 3.960 0.000 0.000 0.305 78 G C -3.226 171.659 174.900 -0.025 0.000 1.260 78 G CA -0.538 44.542 45.100 -0.033 0.000 0.853 78 G HN 0.428 nan 8.290 nan 0.000 0.480 79 P HA 0.263 nan 4.420 nan 0.000 0.238 79 P C -0.349 176.942 177.300 -0.015 0.000 1.794 79 P CA 0.322 63.411 63.100 -0.017 0.000 1.088 79 P CB 0.387 32.078 31.700 -0.014 0.000 1.923 80 T N 2.642 117.187 114.554 -0.016 0.000 2.823 80 T HA 0.424 4.774 4.350 0.000 0.000 0.279 80 T C -1.441 173.250 174.700 -0.015 0.000 0.998 80 T CA -2.369 59.721 62.100 -0.016 0.000 0.994 80 T CB 1.170 70.028 68.868 -0.016 0.000 0.960 80 T HN 0.021 nan 8.240 nan 0.000 0.448 81 P HA 0.073 nan 4.420 nan 0.000 0.226 81 P C 0.139 177.431 177.300 -0.013 0.000 1.153 81 P CA 0.568 63.660 63.100 -0.013 0.000 0.777 81 P CB -0.136 31.556 31.700 -0.013 0.000 0.794 82 V N -3.579 116.326 119.914 -0.014 0.000 2.841 82 V HA 0.489 4.610 4.120 0.000 0.000 0.310 82 V C -0.635 175.451 176.094 -0.013 0.000 1.090 82 V CA -1.488 60.804 62.300 -0.013 0.000 0.930 82 V CB 1.690 33.505 31.823 -0.013 0.000 1.014 82 V HN -0.221 nan 8.190 nan 0.000 0.425 83 N N 3.048 121.741 118.700 -0.012 0.000 2.452 83 N HA 0.414 5.154 4.740 0.000 0.000 0.266 83 N C -0.693 174.811 175.510 -0.011 0.000 1.209 83 N CA 0.377 53.420 53.050 -0.011 0.000 0.929 83 N CB 1.004 39.484 38.487 -0.010 0.000 1.063 83 N HN 0.737 nan 8.380 nan 0.000 0.472 84 I N 3.378 123.942 120.570 -0.010 0.000 2.362 84 I HA 0.259 4.429 4.170 0.000 0.000 0.289 84 I C -0.052 176.061 176.117 -0.007 0.000 0.994 84 I CA -0.644 60.649 61.300 -0.011 0.000 1.158 84 I CB 1.415 39.407 38.000 -0.014 0.000 1.315 84 I HN 0.183 nan 8.210 nan 0.000 0.451 85 I N 5.994 126.559 120.570 -0.008 0.000 2.291 85 I HA 0.344 4.514 4.170 0.000 0.000 0.290 85 I C 0.875 176.988 176.117 -0.008 0.000 1.050 85 I CA 0.046 61.343 61.300 -0.006 0.000 1.245 85 I CB 0.391 38.388 38.000 -0.006 0.000 1.405 85 I HN 0.608 nan 8.210 nan 0.000 0.478 86 G N 5.658 114.455 108.800 -0.004 0.000 2.537 86 G HA2 0.359 4.319 3.960 0.000 0.000 0.297 86 G HA3 0.359 4.319 3.960 0.000 0.000 0.297 86 G C 0.907 175.804 174.900 -0.004 0.000 1.310 86 G CA -0.513 44.584 45.100 -0.005 0.000 1.027 86 G HN 0.559 nan 8.290 nan 0.000 0.505 87 R N 0.113 120.611 120.500 -0.004 0.000 2.120 87 R HA -0.136 4.204 4.340 0.000 0.000 0.234 87 R C 2.386 178.687 176.300 0.001 0.000 1.123 87 R CA 1.430 57.528 56.100 -0.003 0.000 0.975 87 R CB -0.180 30.119 30.300 -0.002 0.000 0.866 87 R HN 0.705 nan 8.270 nan 0.000 0.446 88 N N 1.177 119.881 118.700 0.006 0.000 2.272 88 N HA -0.192 4.548 4.740 0.000 0.000 0.185 88 N C 1.434 176.951 175.510 0.011 0.000 1.014 88 N CA 1.447 54.504 53.050 0.011 0.000 0.870 88 N CB -0.167 38.330 38.487 0.018 0.000 0.975 88 N HN 0.314 nan 8.380 nan 0.000 0.433 89 L N -0.496 120.732 121.223 0.008 0.000 2.537 89 L HA 0.247 4.587 4.340 0.000 0.000 0.224 89 L C 2.252 179.120 176.870 -0.003 0.000 1.065 89 L CA -0.030 54.814 54.840 0.007 0.000 0.860 89 L CB -0.012 42.052 42.059 0.010 0.000 1.086 89 L HN -0.020 nan 8.230 nan 0.000 0.482 90 L N 0.097 121.314 121.223 -0.010 0.000 2.141 90 L HA -0.150 4.190 4.340 0.000 0.000 0.209 90 L C 2.785 179.639 176.870 -0.025 0.000 1.094 90 L CA 1.770 56.596 54.840 -0.023 0.000 0.763 90 L CB -0.839 41.207 42.059 -0.022 0.000 0.908 90 L HN 0.416 nan 8.230 nan 0.000 0.437 91 T N -2.627 111.919 114.554 -0.013 0.000 2.746 91 T HA -0.321 4.029 4.350 0.000 0.000 0.267 91 T C 1.763 176.458 174.700 -0.008 0.000 1.039 91 T CA 1.481 63.575 62.100 -0.010 0.000 1.142 91 T CB -0.436 68.431 68.868 -0.002 0.000 0.866 91 T HN 0.307 nan 8.240 nan 0.000 0.444 92 Q N 2.012 121.812 119.800 -0.001 0.000 2.291 92 Q HA -0.016 4.324 4.340 0.000 0.000 0.206 92 Q C 2.006 178.012 176.000 0.010 0.000 0.976 92 Q CA 1.471 57.281 55.803 0.011 0.000 0.875 92 Q CB -0.780 27.970 28.738 0.020 0.000 0.927 92 Q HN 0.921 nan 8.270 nan 0.000 0.450 93 I N -4.474 116.080 120.570 -0.028 0.000 3.875 93 I HA 0.487 4.657 4.170 0.000 0.000 0.329 93 I C 0.947 176.973 176.117 -0.151 0.000 1.295 93 I CA 0.303 61.542 61.300 -0.102 0.000 1.129 93 I CB -0.116 37.778 38.000 -0.176 0.000 1.008 93 I HN 0.196 nan 8.210 nan 0.000 0.413 94 G N 1.602 110.360 108.800 -0.068 0.000 2.198 94 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 94 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 94 G C 0.153 175.014 174.900 -0.066 0.000 1.042 94 G CA 0.106 45.174 45.100 -0.053 0.000 0.791 94 G HN 0.601 nan 8.290 nan 0.000 0.502 95 C N 2.092 121.352 119.300 -0.067 0.000 2.499 95 C HA 0.813 5.273 4.460 0.000 0.000 0.386 95 C C 1.137 176.107 174.990 -0.032 0.000 1.293 95 C CA 0.637 59.619 59.018 -0.059 0.000 1.884 95 C CB -0.493 27.210 27.740 -0.061 0.000 2.509 95 C HN 0.993 nan 8.230 nan 0.000 0.566 96 T N 4.607 119.147 114.554 -0.024 0.000 2.916 96 T HA 0.611 4.961 4.350 0.000 0.000 0.292 96 T C -0.761 173.944 174.700 0.008 0.000 1.055 96 T CA -0.806 61.289 62.100 -0.008 0.000 1.009 96 T CB 1.075 69.936 68.868 -0.011 0.000 1.118 96 T HN 0.585 nan 8.240 nan 0.000 0.497 97 L N 2.333 123.576 121.223 0.034 0.000 2.292 97 L HA 0.509 4.849 4.340 0.000 0.000 0.284 97 L C 0.088 177.022 176.870 0.107 0.000 1.065 97 L CA -0.712 54.180 54.840 0.087 0.000 0.806 97 L CB 0.715 42.856 42.059 0.137 0.000 1.175 97 L HN 0.670 nan 8.230 nan 0.000 0.431 98 N N 4.488 123.272 118.700 0.139 0.000 2.371 98 N HA 0.651 5.391 4.740 0.000 0.000 0.291 98 N C -1.188 174.450 175.510 0.214 0.000 1.053 98 N CA -0.317 52.779 53.050 0.076 0.000 0.870 98 N CB 2.728 41.221 38.487 0.009 0.000 1.503 98 N HN 0.398 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574