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 2uxz_1_A 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.708 120.516 119.800 0.013 0.000 2.333 2 Q HA 0.603 4.945 4.340 0.004 0.000 0.268 2 Q C -1.275 174.733 176.000 0.014 0.000 1.007 2 Q CA -0.705 55.104 55.803 0.010 0.000 0.810 2 Q CB 1.033 29.781 28.738 0.017 0.000 1.264 2 Q HN 0.323 nan 8.270 nan 0.000 0.452 3 I N 3.371 123.943 120.570 0.004 0.000 2.362 3 I HA 0.255 4.427 4.170 0.004 0.000 0.289 3 I C 0.492 176.608 176.117 -0.001 0.000 0.994 3 I CA -0.306 60.999 61.300 0.008 0.000 1.158 3 I CB 1.722 39.721 38.000 -0.002 0.000 1.315 3 I HN 0.598 nan 8.210 nan 0.000 0.451 4 T N 3.438 118.003 114.554 0.020 0.000 2.816 4 T HA 0.509 4.861 4.350 0.004 0.000 0.282 4 T C 0.605 175.279 174.700 -0.045 0.000 0.993 4 T CA -0.597 61.490 62.100 -0.022 0.000 0.994 4 T CB 0.884 69.793 68.868 0.068 0.000 1.025 4 T HN 0.451 nan 8.240 nan 0.000 0.529 5 L N -0.191 120.933 121.223 -0.165 0.000 2.818 5 L HA 0.311 4.653 4.340 0.004 0.000 0.243 5 L C 1.269 178.089 176.870 -0.083 0.000 1.185 5 L CA -0.515 54.248 54.840 -0.129 0.000 0.988 5 L CB -0.294 41.659 42.059 -0.177 0.000 1.292 5 L HN 0.776 nan 8.230 nan 0.000 0.519 6 W N 0.772 122.065 121.300 -0.011 0.000 2.374 6 W HA -0.116 4.545 4.660 0.003 0.000 0.288 6 W C 1.024 177.536 176.519 -0.011 0.000 1.218 6 W CA 0.164 57.503 57.345 -0.010 0.000 1.245 6 W CB 0.194 29.650 29.460 -0.007 0.000 1.126 6 W HN 0.213 nan 8.180 nan 0.000 0.545 7 Q N -1.162 118.766 119.800 0.213 0.000 2.496 7 Q HA 0.358 4.700 4.340 0.004 0.000 0.286 7 Q C -0.339 175.699 176.000 0.063 0.000 1.103 7 Q CA -0.949 54.924 55.803 0.117 0.000 0.813 7 Q CB 1.019 29.816 28.738 0.098 0.000 1.444 7 Q HN -0.141 nan 8.270 nan 0.000 0.443 8 R N 2.072 122.595 120.500 0.039 0.000 2.585 8 R HA 0.082 4.424 4.340 0.004 0.000 0.275 8 R C -1.877 174.432 176.300 0.015 0.000 1.018 8 R CA -0.869 55.241 56.100 0.017 0.000 1.072 8 R CB -0.028 30.279 30.300 0.010 0.000 0.953 8 R HN 0.387 nan 8.270 nan 0.000 0.419 9 P HA 0.074 nan 4.420 nan 0.000 0.244 9 P C -0.714 176.585 177.300 -0.001 0.000 1.769 9 P CA 0.199 63.299 63.100 0.001 0.000 1.102 9 P CB 0.127 31.820 31.700 -0.012 0.000 1.937 10 L N 3.306 124.532 121.223 0.005 0.000 2.312 10 L HA 0.516 4.858 4.340 0.004 0.000 0.281 10 L C 0.878 177.750 176.870 0.004 0.000 1.070 10 L CA -0.797 54.044 54.840 0.003 0.000 0.805 10 L CB 1.616 43.678 42.059 0.005 0.000 1.174 10 L HN 0.134 nan 8.230 nan 0.000 0.434 11 V N -0.747 119.168 119.914 0.001 0.000 3.130 11 V HA 0.619 4.742 4.120 0.004 0.000 0.310 11 V C -0.226 175.870 176.094 0.004 0.000 1.158 11 V CA -0.638 61.664 62.300 0.004 0.000 1.029 11 V CB 1.983 33.807 31.823 0.001 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 3.976 118.535 114.554 0.008 0.000 2.806 12 T HA 0.722 5.074 4.350 0.004 0.000 0.290 12 T C -0.064 174.641 174.700 0.009 0.000 0.966 12 T CA 0.007 62.111 62.100 0.007 0.000 1.060 12 T CB 0.670 69.543 68.868 0.009 0.000 0.927 12 T HN 0.974 nan 8.240 nan 0.000 0.485 13 I N -0.318 120.255 120.570 0.004 0.000 2.740 13 I HA 0.728 4.900 4.170 0.004 0.000 0.303 13 I C -0.686 175.431 176.117 0.000 0.000 1.044 13 I CA -1.212 60.091 61.300 0.005 0.000 1.064 13 I CB 2.228 40.228 38.000 0.000 0.000 1.249 13 I HN 0.358 nan 8.210 nan 0.000 0.433 14 K N 5.978 126.379 120.400 0.002 0.000 2.358 14 K HA 0.685 5.007 4.320 0.004 0.000 0.260 14 K C -1.797 174.798 176.600 -0.009 0.000 0.956 14 K CA -0.674 55.611 56.287 -0.004 0.000 0.834 14 K CB 1.936 34.436 32.500 0.000 0.000 1.102 14 K HN 0.847 nan 8.250 nan 0.000 0.431 15 I N 2.457 123.015 120.570 -0.019 0.000 2.680 15 I HA 0.306 4.478 4.170 0.004 0.000 0.291 15 I C 0.339 176.432 176.117 -0.041 0.000 1.244 15 I CA 0.075 61.358 61.300 -0.029 0.000 1.042 15 I CB 1.807 39.786 38.000 -0.035 0.000 1.277 15 I HN 0.878 nan 8.210 nan 0.000 0.423 16 G N 4.509 113.283 108.800 -0.043 0.000 2.233 16 G HA2 -0.154 3.808 3.960 0.004 0.000 0.270 16 G HA3 -0.154 3.808 3.960 0.004 0.000 0.270 16 G C 1.082 175.960 174.900 -0.037 0.000 1.011 16 G CA 0.659 45.729 45.100 -0.050 0.000 0.762 16 G HN 2.145 nan 8.290 nan 0.000 0.511 17 G N -2.145 106.640 108.800 -0.026 0.000 2.179 17 G HA2 -0.240 3.722 3.960 0.004 0.000 0.260 17 G HA3 -0.240 3.722 3.960 0.004 0.000 0.260 17 G C 0.236 175.124 174.900 -0.020 0.000 0.977 17 G CA 1.145 46.233 45.100 -0.020 0.000 0.641 17 G HN 1.185 nan 8.290 nan 0.000 0.533 18 Q N -0.515 119.270 119.800 -0.025 0.000 2.266 18 Q HA 0.750 5.092 4.340 0.004 0.000 0.261 18 Q C -0.032 175.956 176.000 -0.019 0.000 0.985 18 Q CA -0.727 55.062 55.803 -0.023 0.000 0.873 18 Q CB 1.972 30.692 28.738 -0.031 0.000 1.306 18 Q HN 0.308 nan 8.270 nan 0.000 0.447 19 L N 2.114 123.328 121.223 -0.015 0.000 2.295 19 L HA 0.537 4.879 4.340 0.004 0.000 0.285 19 L C -0.366 176.497 176.870 -0.012 0.000 1.035 19 L CA -0.331 54.502 54.840 -0.011 0.000 0.806 19 L CB 1.024 43.079 42.059 -0.007 0.000 1.214 19 L HN 0.485 nan 8.230 nan 0.000 0.426 20 K N 2.058 122.451 120.400 -0.011 0.000 2.509 20 K HA 0.392 4.714 4.320 0.004 0.000 0.266 20 K C -1.319 175.277 176.600 -0.008 0.000 0.987 20 K CA -0.881 55.399 56.287 -0.012 0.000 0.868 20 K CB 2.856 35.346 32.500 -0.017 0.000 1.421 20 K HN 0.434 nan 8.250 nan 0.000 0.444 21 E N 1.023 121.219 120.200 -0.007 0.000 2.175 21 E HA 0.578 4.930 4.350 0.004 0.000 0.278 21 E C -1.540 175.056 176.600 -0.007 0.000 0.969 21 E CA -0.560 55.837 56.400 -0.005 0.000 0.796 21 E CB 1.379 31.077 29.700 -0.004 0.000 1.104 21 E HN 0.623 nan 8.360 nan 0.000 0.395 22 A N 3.866 126.683 122.820 -0.006 0.000 2.527 22 A HA 0.565 4.887 4.320 0.004 0.000 0.293 22 A C -1.780 175.800 177.584 -0.007 0.000 1.117 22 A CA -0.784 51.248 52.037 -0.007 0.000 0.723 22 A CB 1.391 20.386 19.000 -0.008 0.000 1.313 22 A HN 0.558 nan 8.150 nan 0.000 0.411 23 L N 1.075 122.292 121.223 -0.009 0.000 2.282 23 L HA 0.550 4.892 4.340 0.004 0.000 0.288 23 L C -0.796 176.066 176.870 -0.014 0.000 1.033 23 L CA -0.304 54.529 54.840 -0.011 0.000 0.807 23 L CB 0.895 42.946 42.059 -0.012 0.000 1.209 23 L HN 0.583 nan 8.230 nan 0.000 0.423 24 L N 5.011 126.224 121.223 -0.016 0.000 2.385 24 L HA 0.264 4.606 4.340 0.004 0.000 0.281 24 L C -0.350 176.507 176.870 -0.022 0.000 1.106 24 L CA 0.015 54.843 54.840 -0.020 0.000 0.856 24 L CB 0.217 42.261 42.059 -0.024 0.000 1.186 24 L HN 0.567 nan 8.230 nan 0.000 0.453 25 D N 2.151 122.538 120.400 -0.022 0.000 2.461 25 D HA 0.100 4.742 4.640 0.004 0.000 0.240 25 D C 1.228 177.513 176.300 -0.024 0.000 1.094 25 D CA -0.316 53.670 54.000 -0.025 0.000 0.868 25 D CB 1.522 42.308 40.800 -0.024 0.000 1.062 25 D HN 0.591 nan 8.370 nan 0.000 0.530 26 T N -0.254 114.284 114.554 -0.027 0.000 3.007 26 T HA -0.001 4.351 4.350 0.004 0.000 0.270 26 T C 1.601 176.287 174.700 -0.024 0.000 1.107 26 T CA 0.672 62.757 62.100 -0.024 0.000 1.118 26 T CB 0.114 68.966 68.868 -0.026 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.464 109.246 108.800 -0.029 0.000 3.042 27 G HA2 0.529 4.491 3.960 0.004 0.000 0.212 27 G HA3 0.529 4.491 3.960 0.004 0.000 0.212 27 G C 0.382 175.264 174.900 -0.029 0.000 1.166 27 G CA -0.012 45.070 45.100 -0.031 0.000 0.767 27 G HN 0.794 nan 8.290 nan 0.000 0.546 28 A N 0.340 123.145 122.820 -0.025 0.000 2.260 28 A HA 0.547 4.869 4.320 0.004 0.000 0.314 28 A C 0.573 178.149 177.584 -0.014 0.000 1.257 28 A CA -0.449 51.574 52.037 -0.023 0.000 0.871 28 A CB 0.921 19.908 19.000 -0.022 0.000 1.166 28 A HN 0.028 nan 8.150 nan 0.000 0.522 29 D N 0.846 121.239 120.400 -0.012 0.000 2.117 29 D HA -0.035 4.607 4.640 0.004 0.000 0.198 29 D C 0.178 176.481 176.300 0.005 0.000 0.982 29 D CA 1.617 55.615 54.000 -0.002 0.000 0.828 29 D CB 0.260 41.061 40.800 0.002 0.000 0.967 29 D HN 0.660 nan 8.370 nan 0.000 0.464 30 D N -0.990 119.413 120.400 0.005 0.000 2.467 30 D HA 0.304 4.946 4.640 0.004 0.000 0.245 30 D C -0.397 175.909 176.300 0.010 0.000 1.038 30 D CA -0.355 53.653 54.000 0.014 0.000 1.038 30 D CB 1.287 42.102 40.800 0.024 0.000 1.278 30 D HN -0.245 nan 8.370 nan 0.000 0.564 31 T N 0.424 114.989 114.554 0.018 0.000 2.779 31 T HA 0.462 4.814 4.350 0.004 0.000 0.280 31 T C -0.640 174.072 174.700 0.020 0.000 0.987 31 T CA -0.568 61.540 62.100 0.014 0.000 0.966 31 T CB 1.275 70.152 68.868 0.016 0.000 0.933 31 T HN 0.148 nan 8.240 nan 0.000 0.442 32 V N 5.950 125.870 119.914 0.010 0.000 2.686 32 V HA 0.700 4.822 4.120 0.004 0.000 0.306 32 V C -1.480 174.614 176.094 0.000 0.000 1.065 32 V CA -0.783 61.524 62.300 0.012 0.000 0.894 32 V CB 1.379 33.208 31.823 0.010 0.000 1.004 32 V HN 0.786 nan 8.190 nan 0.000 0.424 33 L N 4.565 125.786 121.223 -0.003 0.000 2.323 33 L HA 0.653 4.995 4.340 0.004 0.000 0.265 33 L C 0.221 177.079 176.870 -0.020 0.000 1.012 33 L CA -0.919 53.911 54.840 -0.016 0.000 0.820 33 L CB 2.122 44.163 42.059 -0.028 0.000 1.334 33 L HN 0.609 nan 8.230 nan 0.000 0.427 34 E N 0.680 120.866 120.200 -0.024 0.000 2.425 34 E HA 0.030 4.382 4.350 0.004 0.000 0.258 34 E C -0.543 176.035 176.600 -0.037 0.000 1.151 34 E CA -0.561 55.824 56.400 -0.025 0.000 0.958 34 E CB 0.382 30.068 29.700 -0.023 0.000 0.968 34 E HN 0.317 nan 8.360 nan 0.000 0.451 35 E N 1.442 121.619 120.200 -0.037 0.000 2.765 35 E HA -0.080 4.273 4.350 0.004 0.000 0.256 35 E C -0.023 176.540 176.600 -0.062 0.000 0.935 35 E CA 1.041 57.410 56.400 -0.051 0.000 0.954 35 E CB 0.000 29.673 29.700 -0.045 0.000 0.908 35 E HN 0.428 nan 8.360 nan 0.000 0.500 36 M N -0.498 119.050 119.600 -0.086 0.000 2.790 36 M HA 0.336 4.818 4.480 0.004 0.000 0.272 36 M C -0.836 175.377 176.300 -0.145 0.000 1.168 36 M CA -0.862 54.378 55.300 -0.101 0.000 0.829 36 M CB 1.885 34.424 32.600 -0.102 0.000 1.675 36 M HN 0.107 nan 8.290 nan 0.000 0.505 37 S N 1.057 116.674 115.700 -0.138 0.000 2.554 37 S HA 0.845 5.317 4.470 0.004 0.000 0.278 37 S C -1.064 173.388 174.600 -0.247 0.000 1.242 37 S CA -0.597 57.507 58.200 -0.160 0.000 1.051 37 S CB 0.526 63.673 63.200 -0.088 0.000 0.986 37 S HN 0.612 nan 8.310 nan 0.000 0.502 38 L N 5.105 126.098 121.223 -0.383 0.000 2.409 38 L HA 0.589 4.931 4.340 0.004 0.000 0.262 38 L C -2.125 174.626 176.870 -0.199 0.000 0.992 38 L CA -2.030 52.526 54.840 -0.472 0.000 0.817 38 L CB 2.574 43.992 42.059 -1.068 0.000 1.350 38 L HN 0.563 nan 8.230 nan 0.000 0.411 39 P HA 0.437 nan 4.420 nan 0.000 0.276 39 P C -0.031 177.393 177.300 0.207 0.000 1.244 39 P CA 0.247 63.395 63.100 0.081 0.000 0.801 39 P CB 1.567 33.291 31.700 0.041 0.000 1.006 40 G N 1.172 110.099 108.800 0.212 0.000 2.660 40 G HA2 -0.089 3.873 3.960 0.004 0.000 0.247 40 G HA3 -0.089 3.873 3.960 0.004 0.000 0.247 40 G C -0.445 174.623 174.900 0.281 0.000 1.328 40 G CA -0.579 44.652 45.100 0.218 0.000 0.884 40 G HN 0.936 nan 8.290 nan 0.000 0.531 41 R N 0.085 120.685 120.500 0.166 0.000 2.637 41 R HA 0.652 4.995 4.340 0.004 0.000 0.269 41 R C 0.183 176.500 176.300 0.028 0.000 1.089 41 R CA 0.272 56.407 56.100 0.058 0.000 1.177 41 R CB 0.630 30.904 30.300 -0.043 0.000 1.091 41 R HN 1.536 nan 8.270 nan 0.000 0.540 42 W N -0.058 121.074 121.300 -0.279 0.000 3.074 42 W HA 0.570 5.232 4.660 0.003 0.000 0.332 42 W C -1.601 174.753 176.519 -0.274 0.000 1.253 42 W CA -1.093 55.955 57.345 -0.496 0.000 1.180 42 W CB 0.850 29.648 29.460 -1.105 0.000 1.445 42 W HN 0.724 nan 8.180 nan 0.000 0.573 43 K N 1.335 121.706 120.400 -0.047 0.000 2.477 43 K HA 0.620 4.942 4.320 0.004 0.000 0.255 43 K C -2.920 173.780 176.600 0.167 0.000 0.952 43 K CA -1.814 54.395 56.287 -0.131 0.000 0.826 43 K CB 2.830 35.257 32.500 -0.123 0.000 1.331 43 K HN 0.037 nan 8.250 nan 0.000 0.437 44 P HA 0.129 nan 4.420 nan 0.000 0.274 44 P C -1.310 176.059 177.300 0.115 0.000 1.231 44 P CA -0.239 62.988 63.100 0.211 0.000 0.790 44 P CB 1.039 32.845 31.700 0.177 0.000 0.951 45 K N 1.711 122.181 120.400 0.116 0.000 2.546 45 K HA 0.479 4.802 4.320 0.004 0.000 0.264 45 K C -1.180 175.484 176.600 0.107 0.000 0.937 45 K CA -0.734 55.610 56.287 0.094 0.000 0.833 45 K CB 1.610 34.165 32.500 0.091 0.000 1.378 45 K HN 0.329 nan 8.250 nan 0.000 0.432 46 M N 5.239 124.912 119.600 0.122 0.000 2.227 46 M HA 0.429 4.911 4.480 0.004 0.000 0.335 46 M C -0.354 176.115 176.300 0.282 0.000 1.053 46 M CA -0.739 54.674 55.300 0.189 0.000 0.973 46 M CB 0.916 33.604 32.600 0.146 0.000 1.623 46 M HN 0.582 nan 8.290 nan 0.000 0.434 47 I N -0.187 120.536 120.570 0.254 0.000 2.569 47 I HA 0.951 5.123 4.170 0.004 0.000 0.296 47 I C 0.021 176.038 176.117 -0.166 0.000 1.028 47 I CA -0.821 60.549 61.300 0.116 0.000 1.082 47 I CB 2.181 40.199 38.000 0.029 0.000 1.264 47 I HN 0.628 nan 8.210 nan 0.000 0.429 48 G N 2.531 110.941 108.800 -0.649 0.000 2.400 48 G HA2 0.770 4.732 3.960 0.004 0.000 0.333 48 G HA3 0.770 4.732 3.960 0.004 0.000 0.333 48 G C -0.601 173.953 174.900 -0.578 0.000 1.143 48 G CA -0.625 43.682 45.100 -1.321 0.000 0.914 48 G HN 1.094 nan 8.290 nan 0.000 0.480 49 G N -0.382 108.154 108.800 -0.440 0.000 2.870 49 G HA2 0.565 4.527 3.960 0.004 0.000 0.299 49 G HA3 0.565 4.527 3.960 0.004 0.000 0.299 49 G C -0.413 174.384 174.900 -0.171 0.000 1.324 49 G CA -0.804 44.158 45.100 -0.229 0.000 0.808 49 G HN 1.231 nan 8.290 nan 0.000 0.535 50 I N -1.329 119.179 120.570 -0.103 0.000 2.505 50 I HA 0.582 4.754 4.170 0.004 0.000 0.287 50 I C 0.994 177.078 176.117 -0.055 0.000 1.104 50 I CA 0.709 61.968 61.300 -0.068 0.000 1.387 50 I CB 0.715 38.687 38.000 -0.047 0.000 1.404 50 I HN 1.270 nan 8.210 nan 0.000 0.528 51 G N 3.157 111.934 108.800 -0.039 0.000 2.380 51 G HA2 0.228 4.190 3.960 0.004 0.000 0.197 51 G HA3 0.228 4.190 3.960 0.004 0.000 0.197 51 G C 0.477 175.378 174.900 0.002 0.000 1.001 51 G CA -0.321 44.769 45.100 -0.016 0.000 0.668 51 G HN 1.962 nan 8.290 nan 0.000 0.483 52 G N -1.084 107.700 108.800 -0.025 0.000 2.298 52 G HA2 0.440 4.402 3.960 0.004 0.000 0.309 52 G HA3 0.440 4.402 3.960 0.004 0.000 0.309 52 G C -0.812 174.068 174.900 -0.032 0.000 1.279 52 G CA -0.194 44.940 45.100 0.057 0.000 1.042 52 G HN 0.987 nan 8.290 nan 0.000 0.480 53 F N 0.586 120.540 119.950 0.006 0.000 2.440 53 F HA 0.835 5.362 4.527 0.000 0.000 0.328 53 F C 1.050 176.855 175.800 0.009 0.000 1.070 53 F CA -0.397 57.608 58.000 0.008 0.000 1.011 53 F CB 1.760 40.766 39.000 0.010 0.000 1.226 53 F HN 0.630 nan 8.300 nan 0.000 0.491 54 I N -0.896 119.787 120.570 0.188 0.000 2.865 54 I HA 0.552 4.724 4.170 0.004 0.000 0.302 54 I C -1.184 175.005 176.117 0.120 0.000 1.140 54 I CA -1.179 60.190 61.300 0.114 0.000 1.021 54 I CB 2.253 40.286 38.000 0.054 0.000 1.233 54 I HN 0.444 nan 8.210 nan 0.000 0.427 55 K N 3.957 124.410 120.400 0.088 0.000 2.201 55 K HA 0.705 5.027 4.320 0.004 0.000 0.278 55 K C -0.832 175.806 176.600 0.064 0.000 1.027 55 K CA -0.575 55.762 56.287 0.083 0.000 0.909 55 K CB 1.561 34.105 32.500 0.072 0.000 1.062 55 K HN 0.693 nan 8.250 nan 0.000 0.465 56 V N 0.609 120.567 119.914 0.073 0.000 3.141 56 V HA 0.634 4.756 4.120 0.004 0.000 0.312 56 V C -0.997 175.139 176.094 0.070 0.000 1.157 56 V CA -1.275 61.058 62.300 0.055 0.000 1.041 56 V CB 1.791 33.650 31.823 0.060 0.000 1.071 56 V HN 0.768 nan 8.190 nan 0.000 0.441 57 R N 1.366 121.888 120.500 0.036 0.000 2.338 57 R HA 0.488 4.830 4.340 0.004 0.000 0.317 57 R C -0.762 175.602 176.300 0.106 0.000 0.968 57 R CA -0.451 55.663 56.100 0.023 0.000 0.849 57 R CB 1.850 31.954 30.300 -0.326 0.000 1.128 57 R HN 0.889 nan 8.270 nan 0.000 0.448 58 Q N 3.412 123.276 119.800 0.107 0.000 2.340 58 Q HA 0.222 4.564 4.340 0.004 0.000 0.259 58 Q C -1.488 174.522 176.000 0.017 0.000 0.964 58 Q CA -0.478 55.388 55.803 0.105 0.000 0.900 58 Q CB 0.771 29.563 28.738 0.091 0.000 1.228 58 Q HN 0.502 nan 8.270 nan 0.000 0.449 59 Y N 2.431 122.808 120.300 0.127 0.000 2.335 59 Y HA 0.327 4.879 4.550 0.003 0.000 0.338 59 Y C -0.159 175.789 175.900 0.079 0.000 0.977 59 Y CA -0.805 57.369 58.100 0.123 0.000 1.114 59 Y CB 1.472 39.986 38.460 0.091 0.000 1.182 59 Y HN 0.574 nan 8.280 nan 0.000 0.463 60 D N 2.095 122.611 120.400 0.193 0.000 2.326 60 D HA 0.212 4.854 4.640 0.004 0.000 0.251 60 D C -0.423 175.945 176.300 0.113 0.000 1.023 60 D CA -0.497 53.577 54.000 0.124 0.000 0.966 60 D CB 1.229 42.075 40.800 0.078 0.000 1.156 60 D HN 0.578 nan 8.370 nan 0.000 0.494 61 Q N -0.269 119.578 119.800 0.079 0.000 2.452 61 Q HA -0.162 4.180 4.340 0.004 0.000 0.318 61 Q C -0.604 175.434 176.000 0.064 0.000 1.386 61 Q CA 0.413 56.254 55.803 0.062 0.000 0.872 61 Q CB -0.964 27.807 28.738 0.055 0.000 1.151 61 Q HN 0.331 nan 8.270 nan 0.000 0.417 62 I N 1.185 121.793 120.570 0.063 0.000 2.359 62 I HA 0.245 4.417 4.170 0.004 0.000 0.294 62 I C 0.374 176.508 176.117 0.027 0.000 0.987 62 I CA -0.844 60.483 61.300 0.045 0.000 1.225 62 I CB 1.092 39.116 38.000 0.039 0.000 1.366 62 I HN 0.137 nan 8.210 nan 0.000 0.466 63 L N 7.443 128.676 121.223 0.018 0.000 2.380 63 L HA 0.427 4.769 4.340 0.004 0.000 0.273 63 L C 0.055 176.929 176.870 0.007 0.000 1.138 63 L CA 0.414 55.262 54.840 0.014 0.000 0.832 63 L CB 0.561 42.627 42.059 0.011 0.000 1.124 63 L HN 0.451 nan 8.230 nan 0.000 0.454 64 I N 1.626 122.203 120.570 0.012 0.000 2.913 64 I HA 0.422 4.594 4.170 0.004 0.000 0.302 64 I C -1.249 174.880 176.117 0.020 0.000 1.246 64 I CA -0.492 60.814 61.300 0.010 0.000 1.010 64 I CB 2.318 40.324 38.000 0.009 0.000 1.259 64 I HN 0.662 nan 8.210 nan 0.000 0.434 65 E N 6.863 127.074 120.200 0.020 0.000 2.218 65 E HA 0.528 4.880 4.350 0.004 0.000 0.263 65 E C -1.666 174.957 176.600 0.039 0.000 0.879 65 E CA -0.600 55.820 56.400 0.033 0.000 0.762 65 E CB 1.668 31.382 29.700 0.023 0.000 1.166 65 E HN 0.486 nan 8.360 nan 0.000 0.415 66 I N 4.222 124.829 120.570 0.063 0.000 2.382 66 I HA 0.204 4.376 4.170 0.004 0.000 0.285 66 I C -0.093 176.083 176.117 0.099 0.000 1.007 66 I CA -0.868 60.464 61.300 0.054 0.000 1.142 66 I CB 1.335 39.350 38.000 0.025 0.000 1.289 66 I HN 0.746 nan 8.210 nan 0.000 0.453 67 C N 5.097 124.447 119.300 0.083 0.000 4.268 67 C HA -0.165 4.297 4.460 0.004 0.000 0.299 67 C C 1.642 176.753 174.990 0.201 0.000 1.429 67 C CA 0.654 59.742 59.018 0.117 0.000 2.018 67 C CB -2.545 25.253 27.740 0.096 0.000 1.277 67 C HN 1.310 nan 8.230 nan 0.000 0.767 68 G N -1.459 107.410 108.800 0.116 0.000 2.225 68 G HA2 -0.257 3.705 3.960 0.004 0.000 0.254 68 G HA3 -0.257 3.705 3.960 0.004 0.000 0.254 68 G C -0.277 174.612 174.900 -0.017 0.000 0.988 68 G CA 0.644 45.767 45.100 0.038 0.000 0.625 68 G HN 0.861 nan 8.290 nan 0.000 0.527 69 H N 1.505 120.576 119.070 0.002 0.000 2.668 69 H HA 0.567 5.125 4.556 0.004 0.000 0.303 69 H C 0.607 175.937 175.328 0.003 0.000 1.074 69 H CA 0.036 56.086 56.048 0.003 0.000 1.406 69 H CB 0.822 30.587 29.762 0.004 0.000 1.442 69 H HN 0.280 nan 8.280 nan 0.000 0.482 70 K N 2.065 122.506 120.400 0.070 0.000 2.185 70 K HA 0.728 5.050 4.320 0.004 0.000 0.271 70 K C -0.424 176.209 176.600 0.055 0.000 1.013 70 K CA -0.555 55.760 56.287 0.047 0.000 0.943 70 K CB 1.338 33.849 32.500 0.017 0.000 0.998 70 K HN 0.696 nan 8.250 nan 0.000 0.468 71 A N 2.396 125.241 122.820 0.042 0.000 2.599 71 A HA 0.677 4.999 4.320 0.004 0.000 0.290 71 A C -1.783 175.819 177.584 0.029 0.000 1.101 71 A CA -0.748 51.311 52.037 0.037 0.000 0.674 71 A CB 1.184 20.208 19.000 0.040 0.000 1.277 71 A HN 0.726 nan 8.150 nan 0.000 0.419 72 I N -0.222 120.365 120.570 0.028 0.000 2.686 72 I HA 0.780 4.952 4.170 0.004 0.000 0.295 72 I C -0.022 176.114 176.117 0.031 0.000 1.114 72 I CA 0.186 61.503 61.300 0.028 0.000 1.038 72 I CB 2.214 40.231 38.000 0.027 0.000 1.238 72 I HN 1.444 nan 8.210 nan 0.000 0.420 73 G N 3.371 112.192 108.800 0.036 0.000 2.340 73 G HA2 0.251 4.213 3.960 0.004 0.000 0.299 73 G HA3 0.251 4.213 3.960 0.004 0.000 0.299 73 G C -1.436 173.496 174.900 0.054 0.000 1.291 73 G CA -0.583 44.541 45.100 0.040 0.000 0.841 73 G HN 0.471 nan 8.290 nan 0.000 0.500 74 T N 0.386 114.975 114.554 0.058 0.000 2.832 74 T HA 0.511 4.863 4.350 0.004 0.000 0.296 74 T C -0.097 174.651 174.700 0.081 0.000 0.968 74 T CA 0.025 62.173 62.100 0.080 0.000 1.107 74 T CB 1.205 70.116 68.868 0.072 0.000 0.916 74 T HN 0.578 nan 8.240 nan 0.000 0.517 75 V N 5.335 125.317 119.914 0.113 0.000 2.487 75 V HA 0.446 4.568 4.120 0.004 0.000 0.298 75 V C -0.155 176.030 176.094 0.151 0.000 1.028 75 V CA -0.901 61.456 62.300 0.095 0.000 0.860 75 V CB 1.619 33.471 31.823 0.048 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 4.874 126.161 121.223 0.107 0.000 2.325 76 L HA 0.712 5.054 4.340 0.004 0.000 0.279 76 L C -0.666 176.257 176.870 0.089 0.000 1.054 76 L CA -0.801 54.111 54.840 0.121 0.000 0.804 76 L CB 1.844 43.951 42.059 0.080 0.000 1.200 76 L HN 0.332 nan 8.230 nan 0.000 0.436 77 V N 1.759 121.737 119.914 0.107 0.000 2.487 77 V HA 0.924 5.046 4.120 0.004 0.000 0.298 77 V C 0.287 176.390 176.094 0.015 0.000 1.028 77 V CA -0.229 62.096 62.300 0.041 0.000 0.860 77 V CB 1.385 33.227 31.823 0.031 0.000 0.991 77 V HN 1.021 nan 8.190 nan 0.000 0.427 78 G N 4.892 113.691 108.800 -0.002 0.000 2.427 78 G HA2 0.454 4.416 3.960 0.004 0.000 0.306 78 G HA3 0.454 4.416 3.960 0.004 0.000 0.306 78 G C -3.064 171.831 174.900 -0.007 0.000 1.280 78 G CA -0.492 44.604 45.100 -0.006 0.000 0.837 78 G HN 0.390 nan 8.290 nan 0.000 0.482 79 P HA 0.169 nan 4.420 nan 0.000 0.232 79 P C 0.185 177.484 177.300 -0.003 0.000 1.738 79 P CA 0.405 63.504 63.100 -0.003 0.000 0.948 79 P CB -0.243 31.459 31.700 0.003 0.000 1.943 80 T N 1.977 116.527 114.554 -0.006 0.000 2.889 80 T HA 0.266 4.619 4.350 0.004 0.000 0.291 80 T C -0.922 173.772 174.700 -0.011 0.000 0.995 80 T CA -1.945 60.150 62.100 -0.009 0.000 1.092 80 T CB 0.748 69.610 68.868 -0.010 0.000 0.954 80 T HN 0.076 nan 8.240 nan 0.000 0.506 81 P HA 0.041 nan 4.420 nan 0.000 0.221 81 P C 0.273 177.566 177.300 -0.011 0.000 1.150 81 P CA 0.747 63.840 63.100 -0.011 0.000 0.800 81 P CB -0.075 31.618 31.700 -0.012 0.000 0.787 82 V N -4.158 115.749 119.914 -0.013 0.000 3.147 82 V HA 0.534 4.656 4.120 0.004 0.000 0.306 82 V C -0.957 175.129 176.094 -0.013 0.000 1.209 82 V CA -1.432 60.860 62.300 -0.012 0.000 1.023 82 V CB 1.739 33.554 31.823 -0.012 0.000 1.059 82 V HN -0.221 nan 8.190 nan 0.000 0.435 83 N N 3.027 121.719 118.700 -0.013 0.000 2.475 83 N HA 0.466 5.209 4.740 0.004 0.000 0.267 83 N C -0.778 174.724 175.510 -0.012 0.000 1.169 83 N CA -0.059 52.983 53.050 -0.013 0.000 0.947 83 N CB 1.005 39.484 38.487 -0.014 0.000 1.061 83 N HN 0.637 nan 8.380 nan 0.000 0.466 84 I N 3.541 124.105 120.570 -0.011 0.000 2.436 84 I HA 0.323 4.495 4.170 0.004 0.000 0.289 84 I C -0.149 175.963 176.117 -0.009 0.000 1.010 84 I CA -0.605 60.688 61.300 -0.012 0.000 1.098 84 I CB 1.626 39.617 38.000 -0.015 0.000 1.266 84 I HN 0.199 nan 8.210 nan 0.000 0.434 85 I N 5.497 126.061 120.570 -0.010 0.000 2.297 85 I HA 0.364 4.536 4.170 0.004 0.000 0.291 85 I C 0.924 177.036 176.117 -0.009 0.000 1.033 85 I CA -0.050 61.245 61.300 -0.007 0.000 1.253 85 I CB 0.804 38.798 38.000 -0.009 0.000 1.396 85 I HN 0.579 nan 8.210 nan 0.000 0.476 86 G N 5.697 114.495 108.800 -0.004 0.000 2.535 86 G HA2 0.365 4.327 3.960 0.004 0.000 0.303 86 G HA3 0.365 4.327 3.960 0.004 0.000 0.303 86 G C 0.909 175.807 174.900 -0.003 0.000 1.237 86 G CA -0.539 44.558 45.100 -0.005 0.000 0.986 86 G HN 0.588 nan 8.290 nan 0.000 0.494 87 R N 0.150 120.648 120.500 -0.003 0.000 2.159 87 R HA -0.151 4.191 4.340 0.004 0.000 0.237 87 R C 2.329 178.632 176.300 0.003 0.000 1.131 87 R CA 1.464 57.563 56.100 -0.002 0.000 0.982 87 R CB -0.161 30.139 30.300 -0.001 0.000 0.868 87 R HN 0.715 nan 8.270 nan 0.000 0.453 88 N N 1.144 119.849 118.700 0.008 0.000 2.348 88 N HA -0.186 4.556 4.740 0.004 0.000 0.185 88 N C 1.432 176.950 175.510 0.014 0.000 1.019 88 N CA 1.396 54.454 53.050 0.013 0.000 0.880 88 N CB -0.114 38.385 38.487 0.020 0.000 0.965 88 N HN 0.321 nan 8.380 nan 0.000 0.437 89 L N -0.349 120.880 121.223 0.010 0.000 2.537 89 L HA 0.239 4.581 4.340 0.004 0.000 0.224 89 L C 2.340 179.210 176.870 0.001 0.000 1.065 89 L CA -0.041 54.805 54.840 0.010 0.000 0.860 89 L CB -0.057 42.009 42.059 0.011 0.000 1.086 89 L HN -0.033 nan 8.230 nan 0.000 0.482 90 L N 0.253 121.472 121.223 -0.006 0.000 2.083 90 L HA -0.186 4.156 4.340 0.004 0.000 0.209 90 L C 2.810 179.671 176.870 -0.015 0.000 1.083 90 L CA 1.948 56.778 54.840 -0.017 0.000 0.752 90 L CB -1.031 41.017 42.059 -0.018 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.480 111.071 114.554 -0.004 0.000 2.746 91 T HA -0.207 4.145 4.350 0.004 0.000 0.267 91 T C 1.837 176.540 174.700 0.005 0.000 1.039 91 T CA 0.812 62.913 62.100 0.000 0.000 1.142 91 T CB -0.262 68.609 68.868 0.006 0.000 0.866 91 T HN 0.239 nan 8.240 nan 0.000 0.444 92 Q N 1.459 121.266 119.800 0.011 0.000 2.226 92 Q HA 0.069 4.411 4.340 0.004 0.000 0.204 92 Q C 2.409 178.428 176.000 0.032 0.000 0.975 92 Q CA 1.162 56.978 55.803 0.022 0.000 0.866 92 Q CB -0.524 28.229 28.738 0.026 0.000 0.915 92 Q HN 0.905 nan 8.270 nan 0.000 0.440 93 I N -4.128 116.449 120.570 0.011 0.000 3.875 93 I HA 0.366 4.539 4.170 0.004 0.000 0.329 93 I C 0.753 176.846 176.117 -0.041 0.000 1.295 93 I CA 0.507 61.806 61.300 -0.002 0.000 1.129 93 I CB -0.179 37.771 38.000 -0.084 0.000 1.008 93 I HN 0.113 nan 8.210 nan 0.000 0.413 94 G N 1.701 110.492 108.800 -0.015 0.000 2.198 94 G HA2 -0.306 3.656 3.960 0.004 0.000 0.257 94 G HA3 -0.306 3.656 3.960 0.004 0.000 0.257 94 G C 0.180 175.057 174.900 -0.038 0.000 1.042 94 G CA 0.130 45.221 45.100 -0.014 0.000 0.791 94 G HN 0.608 nan 8.290 nan 0.000 0.502 95 C N 1.864 121.134 119.300 -0.049 0.000 2.514 95 C HA 0.827 5.290 4.460 0.004 0.000 0.392 95 C C 1.128 176.104 174.990 -0.024 0.000 1.294 95 C CA 0.762 59.750 59.018 -0.050 0.000 1.957 95 C CB -0.310 27.396 27.740 -0.058 0.000 2.541 95 C HN 1.108 nan 8.230 nan 0.000 0.569 96 T N 4.442 118.986 114.554 -0.017 0.000 2.883 96 T HA 0.601 4.953 4.350 0.004 0.000 0.296 96 T C -0.885 173.823 174.700 0.013 0.000 1.117 96 T CA -0.812 61.289 62.100 0.001 0.000 1.006 96 T CB 0.980 69.850 68.868 0.003 0.000 1.191 96 T HN 0.595 nan 8.240 nan 0.000 0.508 97 L N 1.885 123.131 121.223 0.038 0.000 2.289 97 L HA 0.582 4.924 4.340 0.004 0.000 0.285 97 L C -0.445 176.501 176.870 0.127 0.000 1.049 97 L CA -0.736 54.148 54.840 0.074 0.000 0.804 97 L CB 1.020 43.132 42.059 0.088 0.000 1.195 97 L HN 0.736 nan 8.230 nan 0.000 0.428 98 N N 3.329 122.120 118.700 0.151 0.000 2.260 98 N HA 0.762 5.504 4.740 0.004 0.000 0.293 98 N C -1.190 174.475 175.510 0.259 0.000 1.058 98 N CA -0.504 52.627 53.050 0.136 0.000 0.824 98 N CB 2.111 40.621 38.487 0.038 0.000 1.551 98 N HN 0.450 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.530 4.527 0.005 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574