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 2wl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.889 120.699 119.800 0.017 0.000 2.348 2 Q HA 0.519 4.861 4.340 0.004 0.000 0.265 2 Q C -0.833 175.175 176.000 0.014 0.000 0.998 2 Q CA -0.747 55.063 55.803 0.012 0.000 0.831 2 Q CB 0.789 29.539 28.738 0.019 0.000 1.251 2 Q HN 0.281 nan 8.270 nan 0.000 0.456 3 I N 4.332 124.902 120.570 -0.001 0.000 2.321 3 I HA 0.195 4.368 4.170 0.004 0.000 0.291 3 I C 0.861 176.962 176.117 -0.026 0.000 0.998 3 I CA -0.275 61.023 61.300 -0.003 0.000 1.227 3 I CB 0.706 38.698 38.000 -0.014 0.000 1.368 3 I HN 0.694 nan 8.210 nan 0.000 0.466 4 T N 4.047 118.594 114.554 -0.012 0.000 2.816 4 T HA 0.542 4.894 4.350 0.004 0.000 0.282 4 T C 0.683 175.278 174.700 -0.175 0.000 0.993 4 T CA -0.593 61.447 62.100 -0.100 0.000 0.994 4 T CB 1.442 70.323 68.868 0.022 0.000 1.025 4 T HN 0.460 nan 8.240 nan 0.000 0.529 5 L N -0.106 120.875 121.223 -0.403 0.000 2.965 5 L HA 0.328 4.670 4.340 0.004 0.000 0.254 5 L C 1.052 177.741 176.870 -0.301 0.000 1.220 5 L CA -0.553 54.099 54.840 -0.313 0.000 1.023 5 L CB -0.237 41.638 42.059 -0.307 0.000 1.355 5 L HN 0.776 nan 8.230 nan 0.000 0.545 6 W N 0.446 121.742 121.300 -0.007 0.000 2.402 6 W HA -0.058 4.604 4.660 0.003 0.000 0.286 6 W C 1.022 177.536 176.519 -0.008 0.000 1.221 6 W CA -0.028 57.313 57.345 -0.008 0.000 1.257 6 W CB 0.108 29.565 29.460 -0.005 0.000 1.120 6 W HN 0.184 nan 8.180 nan 0.000 0.551 7 Q N -0.899 119.006 119.800 0.175 0.000 2.496 7 Q HA 0.371 4.713 4.340 0.004 0.000 0.286 7 Q C -0.332 175.691 176.000 0.039 0.000 1.103 7 Q CA -0.958 54.904 55.803 0.100 0.000 0.813 7 Q CB 1.068 29.864 28.738 0.098 0.000 1.444 7 Q HN -0.112 nan 8.270 nan 0.000 0.443 8 R N 2.012 122.526 120.500 0.024 0.000 2.538 8 R HA 0.117 4.459 4.340 0.004 0.000 0.282 8 R C -1.903 174.398 176.300 0.002 0.000 1.009 8 R CA -0.947 55.154 56.100 0.003 0.000 1.063 8 R CB -0.163 30.138 30.300 0.002 0.000 0.945 8 R HN 0.361 nan 8.270 nan 0.000 0.414 9 P HA 0.049 nan 4.420 nan 0.000 0.252 9 P C -0.770 176.526 177.300 -0.007 0.000 1.727 9 P CA 0.244 63.337 63.100 -0.011 0.000 1.134 9 P CB 0.196 31.880 31.700 -0.026 0.000 1.876 10 L N 3.600 124.824 121.223 0.002 0.000 2.312 10 L HA 0.526 4.868 4.340 0.004 0.000 0.281 10 L C 0.865 177.738 176.870 0.005 0.000 1.070 10 L CA -0.864 53.978 54.840 0.002 0.000 0.805 10 L CB 1.665 43.727 42.059 0.005 0.000 1.174 10 L HN 0.140 nan 8.230 nan 0.000 0.434 11 V N -0.744 119.172 119.914 0.003 0.000 3.160 11 V HA 0.624 4.746 4.120 0.004 0.000 0.310 11 V C -0.193 175.906 176.094 0.008 0.000 1.181 11 V CA -0.644 61.660 62.300 0.008 0.000 1.047 11 V CB 1.939 33.766 31.823 0.008 0.000 1.068 11 V HN 0.636 nan 8.190 nan 0.000 0.441 12 T N 3.751 118.312 114.554 0.012 0.000 2.845 12 T HA 0.730 5.082 4.350 0.004 0.000 0.288 12 T C -0.077 174.630 174.700 0.012 0.000 0.980 12 T CA -0.011 62.095 62.100 0.010 0.000 1.071 12 T CB 0.717 69.591 68.868 0.010 0.000 0.941 12 T HN 0.947 nan 8.240 nan 0.000 0.487 13 I N -0.379 120.195 120.570 0.006 0.000 2.892 13 I HA 0.724 4.896 4.170 0.004 0.000 0.306 13 I C -0.703 175.415 176.117 0.002 0.000 1.078 13 I CA -1.163 60.141 61.300 0.007 0.000 1.032 13 I CB 2.183 40.185 38.000 0.003 0.000 1.229 13 I HN 0.289 nan 8.210 nan 0.000 0.435 14 K N 5.660 126.061 120.400 0.003 0.000 2.358 14 K HA 0.657 4.979 4.320 0.004 0.000 0.260 14 K C -1.929 174.666 176.600 -0.008 0.000 0.956 14 K CA -0.617 55.668 56.287 -0.003 0.000 0.834 14 K CB 2.097 34.597 32.500 -0.000 0.000 1.102 14 K HN 0.875 nan 8.250 nan 0.000 0.431 15 I N 1.529 122.088 120.570 -0.018 0.000 2.775 15 I HA 0.272 4.445 4.170 0.004 0.000 0.295 15 I C 0.341 176.434 176.117 -0.040 0.000 1.287 15 I CA 0.101 61.385 61.300 -0.028 0.000 1.029 15 I CB 1.890 39.870 38.000 -0.033 0.000 1.282 15 I HN 0.843 nan 8.210 nan 0.000 0.426 16 G N 4.531 113.303 108.800 -0.046 0.000 2.321 16 G HA2 -0.135 3.827 3.960 0.004 0.000 0.287 16 G HA3 -0.135 3.827 3.960 0.004 0.000 0.287 16 G C 1.067 175.944 174.900 -0.039 0.000 1.018 16 G CA 0.664 45.731 45.100 -0.054 0.000 0.855 16 G HN 2.191 nan 8.290 nan 0.000 0.507 17 G N -2.120 106.664 108.800 -0.027 0.000 2.155 17 G HA2 -0.257 3.705 3.960 0.004 0.000 0.257 17 G HA3 -0.257 3.705 3.960 0.004 0.000 0.257 17 G C 0.242 175.130 174.900 -0.020 0.000 0.983 17 G CA 1.335 46.422 45.100 -0.020 0.000 0.676 17 G HN 1.150 nan 8.290 nan 0.000 0.528 18 Q N -1.076 118.709 119.800 -0.025 0.000 2.297 18 Q HA 0.774 5.117 4.340 0.004 0.000 0.268 18 Q C -0.191 175.798 176.000 -0.018 0.000 1.045 18 Q CA -0.873 54.916 55.803 -0.023 0.000 0.861 18 Q CB 2.027 30.746 28.738 -0.031 0.000 1.344 18 Q HN 0.258 nan 8.270 nan 0.000 0.452 19 L N 1.797 123.011 121.223 -0.015 0.000 2.313 19 L HA 0.549 4.891 4.340 0.004 0.000 0.283 19 L C -0.605 176.258 176.870 -0.011 0.000 1.013 19 L CA -0.364 54.470 54.840 -0.010 0.000 0.816 19 L CB 1.211 43.266 42.059 -0.007 0.000 1.236 19 L HN 0.456 nan 8.230 nan 0.000 0.419 20 K N 2.197 122.591 120.400 -0.010 0.000 2.482 20 K HA 0.417 4.739 4.320 0.004 0.000 0.257 20 K C -1.245 175.351 176.600 -0.007 0.000 0.969 20 K CA -0.879 55.401 56.287 -0.011 0.000 0.842 20 K CB 2.938 35.428 32.500 -0.016 0.000 1.359 20 K HN 0.418 nan 8.250 nan 0.000 0.441 21 E N 0.993 121.189 120.200 -0.006 0.000 2.197 21 E HA 0.556 4.908 4.350 0.004 0.000 0.281 21 E C -1.516 175.081 176.600 -0.005 0.000 0.995 21 E CA -0.547 55.851 56.400 -0.003 0.000 0.808 21 E CB 1.351 31.050 29.700 -0.002 0.000 1.093 21 E HN 0.622 nan 8.360 nan 0.000 0.394 22 A N 3.853 126.670 122.820 -0.004 0.000 2.515 22 A HA 0.550 4.872 4.320 0.004 0.000 0.296 22 A C -1.752 175.829 177.584 -0.007 0.000 1.094 22 A CA -0.785 51.248 52.037 -0.006 0.000 0.718 22 A CB 1.368 20.364 19.000 -0.006 0.000 1.307 22 A HN 0.558 nan 8.150 nan 0.000 0.408 23 L N 1.243 122.460 121.223 -0.009 0.000 2.282 23 L HA 0.540 4.882 4.340 0.004 0.000 0.288 23 L C -0.761 176.100 176.870 -0.015 0.000 1.033 23 L CA -0.289 54.544 54.840 -0.012 0.000 0.807 23 L CB 0.792 42.843 42.059 -0.014 0.000 1.209 23 L HN 0.584 nan 8.230 nan 0.000 0.423 24 L N 5.185 126.398 121.223 -0.017 0.000 2.485 24 L HA 0.219 4.562 4.340 0.004 0.000 0.279 24 L C -0.269 176.586 176.870 -0.025 0.000 1.124 24 L CA 0.143 54.970 54.840 -0.022 0.000 0.888 24 L CB 0.005 42.048 42.059 -0.026 0.000 1.217 24 L HN 0.590 nan 8.230 nan 0.000 0.464 25 D N 2.261 122.648 120.400 -0.023 0.000 2.464 25 D HA 0.089 4.731 4.640 0.004 0.000 0.243 25 D C 1.267 177.553 176.300 -0.024 0.000 1.104 25 D CA -0.281 53.704 54.000 -0.025 0.000 0.883 25 D CB 1.465 42.251 40.800 -0.023 0.000 1.050 25 D HN 0.587 nan 8.370 nan 0.000 0.524 26 T N -0.350 114.189 114.554 -0.026 0.000 3.007 26 T HA -0.015 4.337 4.350 0.004 0.000 0.270 26 T C 1.622 176.309 174.700 -0.021 0.000 1.107 26 T CA 0.733 62.820 62.100 -0.022 0.000 1.118 26 T CB 0.110 68.965 68.868 -0.021 0.000 0.889 26 T HN 0.286 nan 8.240 nan 0.000 0.506 27 G N 0.481 109.264 108.800 -0.027 0.000 3.042 27 G HA2 0.515 4.477 3.960 0.004 0.000 0.212 27 G HA3 0.515 4.477 3.960 0.004 0.000 0.212 27 G C 0.427 175.311 174.900 -0.027 0.000 1.166 27 G CA 0.012 45.094 45.100 -0.029 0.000 0.767 27 G HN 0.804 nan 8.290 nan 0.000 0.546 28 A N 0.406 123.212 122.820 -0.023 0.000 2.260 28 A HA 0.538 4.860 4.320 0.004 0.000 0.314 28 A C 0.609 178.186 177.584 -0.011 0.000 1.257 28 A CA -0.444 51.581 52.037 -0.020 0.000 0.871 28 A CB 0.869 19.858 19.000 -0.019 0.000 1.166 28 A HN 0.026 nan 8.150 nan 0.000 0.522 29 D N 0.887 121.282 120.400 -0.008 0.000 2.117 29 D HA -0.043 4.599 4.640 0.004 0.000 0.198 29 D C 0.192 176.496 176.300 0.008 0.000 0.982 29 D CA 1.640 55.641 54.000 0.002 0.000 0.828 29 D CB 0.263 41.067 40.800 0.006 0.000 0.967 29 D HN 0.659 nan 8.370 nan 0.000 0.464 30 D N -1.082 119.323 120.400 0.009 0.000 2.525 30 D HA 0.298 4.940 4.640 0.004 0.000 0.249 30 D C -0.415 175.893 176.300 0.013 0.000 1.072 30 D CA -0.374 53.637 54.000 0.017 0.000 1.067 30 D CB 1.225 42.041 40.800 0.028 0.000 1.282 30 D HN -0.262 nan 8.370 nan 0.000 0.587 31 T N 0.458 115.023 114.554 0.020 0.000 2.758 31 T HA 0.452 4.804 4.350 0.004 0.000 0.285 31 T C -0.680 174.033 174.700 0.021 0.000 0.981 31 T CA -0.542 61.568 62.100 0.015 0.000 0.965 31 T CB 1.168 70.046 68.868 0.017 0.000 0.927 31 T HN 0.132 nan 8.240 nan 0.000 0.448 32 V N 6.243 126.164 119.914 0.012 0.000 2.577 32 V HA 0.669 4.791 4.120 0.004 0.000 0.303 32 V C -1.333 174.762 176.094 0.003 0.000 1.042 32 V CA -0.770 61.539 62.300 0.014 0.000 0.872 32 V CB 1.240 33.071 31.823 0.013 0.000 0.998 32 V HN 0.775 nan 8.190 nan 0.000 0.423 33 L N 4.712 125.934 121.223 -0.000 0.000 2.319 33 L HA 0.650 4.992 4.340 0.004 0.000 0.267 33 L C 0.390 177.250 176.870 -0.018 0.000 1.011 33 L CA -0.870 53.962 54.840 -0.013 0.000 0.818 33 L CB 1.968 44.012 42.059 -0.024 0.000 1.316 33 L HN 0.582 nan 8.230 nan 0.000 0.432 34 E N 0.681 120.868 120.200 -0.021 0.000 2.428 34 E HA 0.025 4.377 4.350 0.004 0.000 0.257 34 E C -0.496 176.083 176.600 -0.034 0.000 1.197 34 E CA -0.534 55.851 56.400 -0.023 0.000 0.974 34 E CB 0.440 30.127 29.700 -0.021 0.000 0.976 34 E HN 0.347 nan 8.360 nan 0.000 0.463 35 E N 1.430 121.609 120.200 -0.035 0.000 2.652 35 E HA -0.075 4.277 4.350 0.004 0.000 0.255 35 E C 0.009 176.575 176.600 -0.056 0.000 0.952 35 E CA 1.021 57.393 56.400 -0.047 0.000 0.947 35 E CB -0.005 29.670 29.700 -0.042 0.000 0.912 35 E HN 0.396 nan 8.360 nan 0.000 0.489 36 M N -0.455 119.098 119.600 -0.079 0.000 2.833 36 M HA 0.367 4.849 4.480 0.004 0.000 0.270 36 M C -0.812 175.408 176.300 -0.133 0.000 1.209 36 M CA -0.914 54.330 55.300 -0.093 0.000 0.826 36 M CB 1.977 34.519 32.600 -0.096 0.000 1.657 36 M HN 0.112 nan 8.290 nan 0.000 0.492 37 S N 1.006 116.628 115.700 -0.131 0.000 2.508 37 S HA 0.843 5.315 4.470 0.004 0.000 0.284 37 S C -1.136 173.320 174.600 -0.240 0.000 1.192 37 S CA -0.626 57.482 58.200 -0.153 0.000 1.070 37 S CB 0.582 63.733 63.200 -0.082 0.000 1.004 37 S HN 0.628 nan 8.310 nan 0.000 0.493 38 L N 5.334 126.329 121.223 -0.380 0.000 2.422 38 L HA 0.577 4.919 4.340 0.004 0.000 0.264 38 L C -2.134 174.604 176.870 -0.219 0.000 0.984 38 L CA -1.986 52.572 54.840 -0.471 0.000 0.819 38 L CB 2.583 44.019 42.059 -1.039 0.000 1.330 38 L HN 0.574 nan 8.230 nan 0.000 0.410 39 P HA 0.456 nan 4.420 nan 0.000 0.276 39 P C -0.032 177.385 177.300 0.194 0.000 1.244 39 P CA 0.241 63.385 63.100 0.074 0.000 0.801 39 P CB 1.576 33.298 31.700 0.038 0.000 1.006 40 G N 0.966 109.893 108.800 0.211 0.000 2.631 40 G HA2 -0.058 3.904 3.960 0.004 0.000 0.504 40 G HA3 -0.058 3.904 3.960 0.004 0.000 0.504 40 G C -0.549 174.522 174.900 0.284 0.000 1.306 40 G CA -0.685 44.548 45.100 0.221 0.000 0.897 40 G HN 0.915 nan 8.290 nan 0.000 0.520 41 R N -0.004 120.595 120.500 0.166 0.000 2.560 41 R HA 0.690 5.033 4.340 0.004 0.000 0.270 41 R C 0.232 176.557 176.300 0.042 0.000 1.074 41 R CA 0.153 56.284 56.100 0.051 0.000 1.140 41 R CB 0.658 30.930 30.300 -0.047 0.000 1.073 41 R HN 1.501 nan 8.270 nan 0.000 0.527 42 W N -0.123 121.036 121.300 -0.234 0.000 3.025 42 W HA 0.590 5.251 4.660 0.003 0.000 0.343 42 W C -1.565 174.806 176.519 -0.246 0.000 1.246 42 W CA -1.088 56.002 57.345 -0.424 0.000 1.178 42 W CB 0.901 29.784 29.460 -0.961 0.000 1.463 42 W HN 0.706 nan 8.180 nan 0.000 0.578 43 K N 1.073 121.521 120.400 0.081 0.000 2.502 43 K HA 0.574 4.896 4.320 0.004 0.000 0.257 43 K C -2.957 173.795 176.600 0.254 0.000 0.938 43 K CA -1.757 54.532 56.287 0.004 0.000 0.819 43 K CB 2.815 35.276 32.500 -0.064 0.000 1.333 43 K HN 0.034 nan 8.250 nan 0.000 0.434 44 P HA 0.107 nan 4.420 nan 0.000 0.272 44 P C -1.300 176.069 177.300 0.115 0.000 1.223 44 P CA -0.199 63.034 63.100 0.222 0.000 0.784 44 P CB 0.993 32.810 31.700 0.195 0.000 0.923 45 K N 1.802 122.262 120.400 0.100 0.000 2.546 45 K HA 0.454 4.776 4.320 0.004 0.000 0.264 45 K C -1.164 175.489 176.600 0.089 0.000 0.937 45 K CA -0.727 55.608 56.287 0.080 0.000 0.833 45 K CB 1.539 34.086 32.500 0.079 0.000 1.378 45 K HN 0.310 nan 8.250 nan 0.000 0.432 46 M N 5.575 125.234 119.600 0.098 0.000 2.149 46 M HA 0.348 4.830 4.480 0.004 0.000 0.342 46 M C -0.363 176.100 176.300 0.271 0.000 1.068 46 M CA -0.896 54.498 55.300 0.156 0.000 0.991 46 M CB 0.919 33.560 32.600 0.068 0.000 1.596 46 M HN 0.517 nan 8.290 nan 0.000 0.439 47 I N 0.707 121.436 120.570 0.266 0.000 2.530 47 I HA 0.928 5.100 4.170 0.004 0.000 0.297 47 I C -0.116 176.020 176.117 0.031 0.000 1.011 47 I CA -0.680 60.727 61.300 0.179 0.000 1.107 47 I CB 1.296 39.336 38.000 0.067 0.000 1.285 47 I HN 0.611 nan 8.210 nan 0.000 0.436 48 G N 2.441 111.037 108.800 -0.341 0.000 2.448 48 G HA2 0.784 4.746 3.960 0.004 0.000 0.324 48 G HA3 0.784 4.746 3.960 0.004 0.000 0.324 48 G C -0.588 174.020 174.900 -0.487 0.000 1.203 48 G CA -0.459 44.060 45.100 -0.968 0.000 0.954 48 G HN 1.172 nan 8.290 nan 0.000 0.480 49 G N -0.243 108.317 108.800 -0.400 0.000 2.815 49 G HA2 0.466 4.428 3.960 0.004 0.000 0.305 49 G HA3 0.466 4.428 3.960 0.004 0.000 0.305 49 G C -0.753 174.039 174.900 -0.181 0.000 1.277 49 G CA -0.891 44.076 45.100 -0.222 0.000 0.795 49 G HN 0.563 nan 8.290 nan 0.000 0.528 50 I N 1.772 122.275 120.570 -0.112 0.000 2.662 50 I HA 0.320 4.492 4.170 0.004 0.000 0.285 50 I C 1.574 177.648 176.117 -0.072 0.000 1.161 50 I CA 1.840 63.092 61.300 -0.080 0.000 1.415 50 I CB -0.255 37.712 38.000 -0.055 0.000 1.385 50 I HN 1.341 nan 8.210 nan 0.000 0.552 51 G N 4.003 112.767 108.800 -0.060 0.000 2.253 51 G HA2 0.056 4.018 3.960 0.004 0.000 0.209 51 G HA3 0.056 4.018 3.960 0.004 0.000 0.209 51 G C 0.496 175.382 174.900 -0.024 0.000 0.997 51 G CA -0.051 45.028 45.100 -0.035 0.000 0.640 51 G HN 1.548 nan 8.290 nan 0.000 0.496 52 G N -1.143 107.610 108.800 -0.077 0.000 2.318 52 G HA2 0.420 4.382 3.960 0.004 0.000 0.367 52 G HA3 0.420 4.382 3.960 0.004 0.000 0.367 52 G C -0.625 174.192 174.900 -0.137 0.000 1.260 52 G CA -0.163 44.924 45.100 -0.022 0.000 1.055 52 G HN 1.078 nan 8.290 nan 0.000 0.484 53 F N 0.706 120.659 119.950 0.004 0.000 2.470 53 F HA 0.827 5.354 4.527 0.000 0.000 0.329 53 F C 1.062 176.865 175.800 0.005 0.000 1.072 53 F CA -0.480 57.523 58.000 0.005 0.000 0.989 53 F CB 1.736 40.740 39.000 0.007 0.000 1.193 53 F HN 0.644 nan 8.300 nan 0.000 0.481 54 I N -0.955 119.731 120.570 0.194 0.000 2.934 54 I HA 0.568 4.740 4.170 0.004 0.000 0.306 54 I C -1.139 175.046 176.117 0.113 0.000 1.110 54 I CA -1.168 60.200 61.300 0.112 0.000 1.019 54 I CB 2.267 40.300 38.000 0.056 0.000 1.227 54 I HN 0.454 nan 8.210 nan 0.000 0.434 55 K N 3.894 124.340 120.400 0.076 0.000 2.183 55 K HA 0.686 5.008 4.320 0.004 0.000 0.274 55 K C -0.889 175.736 176.600 0.042 0.000 1.009 55 K CA -0.564 55.762 56.287 0.065 0.000 0.888 55 K CB 1.599 34.131 32.500 0.053 0.000 1.078 55 K HN 0.692 nan 8.250 nan 0.000 0.459 56 V N 0.711 120.652 119.914 0.046 0.000 3.141 56 V HA 0.630 4.753 4.120 0.004 0.000 0.312 56 V C -0.931 175.169 176.094 0.011 0.000 1.157 56 V CA -1.287 61.025 62.300 0.021 0.000 1.041 56 V CB 1.762 33.608 31.823 0.038 0.000 1.071 56 V HN 0.760 nan 8.190 nan 0.000 0.441 57 R N 1.349 121.822 120.500 -0.045 0.000 2.346 57 R HA 0.485 4.827 4.340 0.004 0.000 0.311 57 R C -0.710 175.586 176.300 -0.007 0.000 0.983 57 R CA -0.451 55.574 56.100 -0.124 0.000 0.880 57 R CB 1.759 31.743 30.300 -0.527 0.000 1.100 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.410 123.225 119.800 0.024 0.000 2.368 58 Q HA 0.210 4.552 4.340 0.004 0.000 0.256 58 Q C -1.481 174.503 176.000 -0.026 0.000 0.980 58 Q CA -0.469 55.366 55.803 0.053 0.000 0.887 58 Q CB 0.708 29.489 28.738 0.071 0.000 1.221 58 Q HN 0.502 nan 8.270 nan 0.000 0.458 59 Y N 2.395 122.766 120.300 0.117 0.000 2.331 59 Y HA 0.325 4.877 4.550 0.003 0.000 0.338 59 Y C -0.045 175.902 175.900 0.078 0.000 0.992 59 Y CA -0.719 57.452 58.100 0.117 0.000 1.121 59 Y CB 1.375 39.885 38.460 0.083 0.000 1.184 59 Y HN 0.560 nan 8.280 nan 0.000 0.469 60 D N 1.944 122.461 120.400 0.194 0.000 2.326 60 D HA 0.197 4.839 4.640 0.004 0.000 0.251 60 D C -0.475 175.893 176.300 0.113 0.000 1.023 60 D CA -0.533 53.542 54.000 0.125 0.000 0.966 60 D CB 1.217 42.065 40.800 0.080 0.000 1.156 60 D HN 0.564 nan 8.370 nan 0.000 0.494 61 Q N -0.076 119.772 119.800 0.079 0.000 2.443 61 Q HA -0.164 4.178 4.340 0.004 0.000 0.337 61 Q C -0.688 175.350 176.000 0.064 0.000 1.401 61 Q CA 0.405 56.245 55.803 0.062 0.000 0.943 61 Q CB -0.842 27.929 28.738 0.055 0.000 1.177 61 Q HN 0.324 nan 8.270 nan 0.000 0.394 62 I N 1.050 121.657 120.570 0.062 0.000 2.339 62 I HA 0.320 4.493 4.170 0.004 0.000 0.290 62 I C -1.997 174.136 176.117 0.026 0.000 0.994 62 I CA -2.490 58.836 61.300 0.044 0.000 1.191 62 I CB 0.986 39.010 38.000 0.040 0.000 1.343 62 I HN -0.052 nan 8.210 nan 0.000 0.458 63 P HA 0.294 nan 4.420 nan 0.000 0.271 63 P C -0.448 176.857 177.300 0.008 0.000 1.216 63 P CA 0.048 63.156 63.100 0.014 0.000 0.771 63 P CB 1.117 32.824 31.700 0.011 0.000 0.864 64 I N 1.879 122.457 120.570 0.013 0.000 2.913 64 I HA 0.382 4.554 4.170 0.004 0.000 0.302 64 I C -1.102 175.027 176.117 0.020 0.000 1.246 64 I CA -0.908 60.399 61.300 0.011 0.000 1.010 64 I CB 2.545 40.552 38.000 0.012 0.000 1.259 64 I HN 0.333 nan 8.210 nan 0.000 0.434 65 E N 6.339 126.551 120.200 0.020 0.000 2.246 65 E HA 0.568 4.921 4.350 0.004 0.000 0.266 65 E C -1.652 174.972 176.600 0.040 0.000 0.880 65 E CA -0.538 55.882 56.400 0.033 0.000 0.762 65 E CB 1.938 31.651 29.700 0.021 0.000 1.180 65 E HN 0.459 nan 8.360 nan 0.000 0.416 66 I N 3.828 124.438 120.570 0.067 0.000 2.410 66 I HA 0.209 4.382 4.170 0.004 0.000 0.286 66 I C -0.063 176.123 176.117 0.115 0.000 1.009 66 I CA -0.829 60.508 61.300 0.062 0.000 1.111 66 I CB 1.552 39.572 38.000 0.034 0.000 1.262 66 I HN 0.748 nan 8.210 nan 0.000 0.443 67 C N 5.454 124.808 119.300 0.091 0.000 4.114 67 C HA -0.169 4.293 4.460 0.004 0.000 0.300 67 C C 1.630 176.728 174.990 0.179 0.000 1.423 67 C CA 0.824 59.915 59.018 0.123 0.000 2.034 67 C CB -2.494 25.320 27.740 0.123 0.000 1.299 67 C HN 1.317 nan 8.230 nan 0.000 0.727 68 G N -1.362 107.492 108.800 0.090 0.000 2.199 68 G HA2 -0.254 3.708 3.960 0.004 0.000 0.254 68 G HA3 -0.254 3.708 3.960 0.004 0.000 0.254 68 G C -0.296 174.557 174.900 -0.078 0.000 0.982 68 G CA 0.649 45.745 45.100 -0.006 0.000 0.632 68 G HN 0.860 nan 8.290 nan 0.000 0.529 69 H N 1.305 120.376 119.070 0.001 0.000 2.594 69 H HA 0.567 5.125 4.556 0.004 0.000 0.304 69 H C 0.577 175.906 175.328 0.002 0.000 1.068 69 H CA -0.147 55.902 56.048 0.002 0.000 1.308 69 H CB 0.868 30.632 29.762 0.002 0.000 1.409 69 H HN 0.280 nan 8.280 nan 0.000 0.460 70 K N 2.024 122.469 120.400 0.076 0.000 2.154 70 K HA 0.721 5.043 4.320 0.004 0.000 0.264 70 K C -0.375 176.259 176.600 0.058 0.000 1.008 70 K CA -0.489 55.828 56.287 0.050 0.000 0.937 70 K CB 1.231 33.743 32.500 0.021 0.000 1.002 70 K HN 0.688 nan 8.250 nan 0.000 0.469 71 A N 1.999 124.844 122.820 0.042 0.000 2.564 71 A HA 0.701 5.023 4.320 0.004 0.000 0.291 71 A C -1.837 175.765 177.584 0.029 0.000 1.102 71 A CA -0.724 51.335 52.037 0.037 0.000 0.660 71 A CB 1.109 20.132 19.000 0.038 0.000 1.283 71 A HN 0.699 nan 8.150 nan 0.000 0.430 72 I N -0.660 119.926 120.570 0.027 0.000 2.827 72 I HA 0.742 4.914 4.170 0.004 0.000 0.298 72 I C -0.017 176.119 176.117 0.030 0.000 1.235 72 I CA 0.430 61.747 61.300 0.028 0.000 1.021 72 I CB 2.260 40.277 38.000 0.027 0.000 1.259 72 I HN 1.606 nan 8.210 nan 0.000 0.427 73 G N 3.187 112.008 108.800 0.036 0.000 2.325 73 G HA2 0.246 4.208 3.960 0.004 0.000 0.295 73 G HA3 0.246 4.208 3.960 0.004 0.000 0.295 73 G C -1.428 173.505 174.900 0.055 0.000 1.274 73 G CA -0.572 44.552 45.100 0.041 0.000 0.857 73 G HN 0.474 nan 8.290 nan 0.000 0.499 74 T N 0.369 114.957 114.554 0.058 0.000 2.832 74 T HA 0.522 4.874 4.350 0.004 0.000 0.296 74 T C -0.179 174.568 174.700 0.079 0.000 0.968 74 T CA 0.011 62.158 62.100 0.079 0.000 1.107 74 T CB 1.278 70.188 68.868 0.070 0.000 0.916 74 T HN 0.603 nan 8.240 nan 0.000 0.517 75 V N 5.226 125.207 119.914 0.112 0.000 2.487 75 V HA 0.432 4.554 4.120 0.004 0.000 0.298 75 V C -0.158 176.025 176.094 0.150 0.000 1.028 75 V CA -0.885 61.472 62.300 0.095 0.000 0.860 75 V CB 1.617 33.473 31.823 0.055 0.000 0.991 75 V HN 0.720 nan 8.190 nan 0.000 0.427 76 L N 4.911 126.197 121.223 0.105 0.000 2.325 76 L HA 0.713 5.055 4.340 0.004 0.000 0.279 76 L C -0.678 176.245 176.870 0.088 0.000 1.054 76 L CA -0.785 54.122 54.840 0.113 0.000 0.804 76 L CB 1.846 43.948 42.059 0.072 0.000 1.200 76 L HN 0.335 nan 8.230 nan 0.000 0.436 77 V N 1.701 121.675 119.914 0.100 0.000 2.483 77 V HA 0.905 5.027 4.120 0.004 0.000 0.297 77 V C 0.239 176.335 176.094 0.004 0.000 1.027 77 V CA -0.260 62.065 62.300 0.041 0.000 0.855 77 V CB 1.379 33.229 31.823 0.046 0.000 0.995 77 V HN 1.018 nan 8.190 nan 0.000 0.424 78 G N 4.852 113.646 108.800 -0.009 0.000 2.490 78 G HA2 0.483 4.445 3.960 0.004 0.000 0.308 78 G HA3 0.483 4.445 3.960 0.004 0.000 0.308 78 G C -3.028 171.865 174.900 -0.012 0.000 1.286 78 G CA -0.497 44.594 45.100 -0.015 0.000 0.825 78 G HN 0.378 nan 8.290 nan 0.000 0.479 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C 0.286 177.584 177.300 -0.003 0.000 1.714 79 P CA 0.365 63.462 63.100 -0.005 0.000 0.908 79 P CB -0.335 31.364 31.700 -0.000 0.000 1.893 80 T N 2.087 116.637 114.554 -0.006 0.000 2.869 80 T HA 0.208 4.560 4.350 0.004 0.000 0.295 80 T C -0.959 173.735 174.700 -0.010 0.000 0.987 80 T CA -1.816 60.279 62.100 -0.008 0.000 1.109 80 T CB 0.571 69.434 68.868 -0.008 0.000 0.932 80 T HN 0.083 nan 8.240 nan 0.000 0.518 81 P HA 0.078 nan 4.420 nan 0.000 0.228 81 P C 0.388 177.681 177.300 -0.011 0.000 1.151 81 P CA 0.641 63.735 63.100 -0.011 0.000 0.770 81 P CB 0.261 31.954 31.700 -0.012 0.000 0.786 82 T N -0.745 113.802 114.554 -0.012 0.000 2.830 82 T HA 0.227 4.579 4.350 0.004 0.000 0.322 82 T C -1.338 173.355 174.700 -0.012 0.000 1.501 82 T CA -0.762 61.331 62.100 -0.012 0.000 1.036 82 T CB 0.703 69.564 68.868 -0.012 0.000 1.379 82 T HN -0.262 nan 8.240 nan 0.000 0.493 83 N N 1.808 120.501 118.700 -0.012 0.000 2.475 83 N HA 0.397 5.139 4.740 0.004 0.000 0.267 83 N C -0.726 174.778 175.510 -0.011 0.000 1.169 83 N CA 0.011 53.054 53.050 -0.011 0.000 0.947 83 N CB 1.135 39.615 38.487 -0.012 0.000 1.061 83 N HN 0.378 nan 8.380 nan 0.000 0.466 84 V N 3.758 123.666 119.914 -0.010 0.000 2.540 84 V HA 0.441 4.563 4.120 0.004 0.000 0.302 84 V C 0.320 176.410 176.094 -0.007 0.000 1.035 84 V CA -0.739 61.554 62.300 -0.010 0.000 0.873 84 V CB 1.774 33.590 31.823 -0.013 0.000 0.992 84 V HN 0.453 nan 8.190 nan 0.000 0.428 85 I N 4.192 124.757 120.570 -0.008 0.000 2.307 85 I HA 0.523 4.695 4.170 0.004 0.000 0.289 85 I C 1.015 177.127 176.117 -0.008 0.000 1.021 85 I CA 0.055 61.352 61.300 -0.006 0.000 1.224 85 I CB 1.332 39.327 38.000 -0.008 0.000 1.376 85 I HN 0.753 nan 8.210 nan 0.000 0.470 86 G N 4.886 113.684 108.800 -0.003 0.000 2.543 86 G HA2 0.294 4.256 3.960 0.004 0.000 0.290 86 G HA3 0.294 4.256 3.960 0.004 0.000 0.290 86 G C 0.757 175.655 174.900 -0.004 0.000 1.310 86 G CA -0.514 44.584 45.100 -0.004 0.000 1.025 86 G HN 0.609 nan 8.290 nan 0.000 0.502 87 R N 0.183 120.681 120.500 -0.003 0.000 2.120 87 R HA -0.130 4.212 4.340 0.004 0.000 0.234 87 R C 2.338 178.640 176.300 0.002 0.000 1.123 87 R CA 1.376 57.474 56.100 -0.002 0.000 0.975 87 R CB -0.200 30.099 30.300 -0.001 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.155 119.860 118.700 0.007 0.000 2.348 88 N HA -0.189 4.553 4.740 0.004 0.000 0.185 88 N C 1.439 176.956 175.510 0.012 0.000 1.019 88 N CA 1.389 54.447 53.050 0.012 0.000 0.880 88 N CB -0.118 38.381 38.487 0.019 0.000 0.965 88 N HN 0.317 nan 8.380 nan 0.000 0.437 89 L N -0.373 120.855 121.223 0.008 0.000 2.500 89 L HA 0.241 4.584 4.340 0.004 0.000 0.219 89 L C 2.352 179.220 176.870 -0.003 0.000 1.057 89 L CA -0.055 54.789 54.840 0.007 0.000 0.854 89 L CB -0.038 42.027 42.059 0.009 0.000 1.078 89 L HN -0.035 nan 8.230 nan 0.000 0.480 90 L N 0.246 121.463 121.223 -0.010 0.000 2.079 90 L HA -0.196 4.146 4.340 0.004 0.000 0.210 90 L C 2.804 179.660 176.870 -0.024 0.000 1.081 90 L CA 2.004 56.830 54.840 -0.023 0.000 0.752 90 L CB -1.023 41.023 42.059 -0.022 0.000 0.896 90 L HN 0.461 nan 8.230 nan 0.000 0.433 91 T N -3.544 111.003 114.554 -0.012 0.000 2.746 91 T HA -0.200 4.152 4.350 0.004 0.000 0.267 91 T C 1.841 176.537 174.700 -0.006 0.000 1.039 91 T CA 0.775 62.870 62.100 -0.009 0.000 1.142 91 T CB -0.249 68.619 68.868 -0.001 0.000 0.866 91 T HN 0.234 nan 8.240 nan 0.000 0.444 92 Q N 1.515 121.315 119.800 0.000 0.000 2.170 92 Q HA 0.057 4.400 4.340 0.004 0.000 0.203 92 Q C 2.416 178.424 176.000 0.013 0.000 0.976 92 Q CA 1.227 57.037 55.803 0.011 0.000 0.858 92 Q CB -0.552 28.197 28.738 0.018 0.000 0.907 92 Q HN 0.909 nan 8.270 nan 0.000 0.433 93 I N -3.872 116.690 120.570 -0.014 0.000 3.812 93 I HA 0.362 4.534 4.170 0.004 0.000 0.320 93 I C 0.729 176.782 176.117 -0.106 0.000 1.276 93 I CA 0.497 61.766 61.300 -0.053 0.000 1.164 93 I CB -0.261 37.664 38.000 -0.125 0.000 1.009 93 I HN 0.118 nan 8.210 nan 0.000 0.431 94 G N 1.693 110.462 108.800 -0.052 0.000 2.221 94 G HA2 -0.312 3.650 3.960 0.004 0.000 0.265 94 G HA3 -0.312 3.650 3.960 0.004 0.000 0.265 94 G C 0.172 175.032 174.900 -0.066 0.000 1.041 94 G CA 0.152 45.225 45.100 -0.046 0.000 0.807 94 G HN 0.623 nan 8.290 nan 0.000 0.502 95 C N 1.799 121.057 119.300 -0.071 0.000 2.514 95 C HA 0.849 5.311 4.460 0.004 0.000 0.392 95 C C 1.081 176.049 174.990 -0.036 0.000 1.294 95 C CA 0.719 59.697 59.018 -0.065 0.000 1.957 95 C CB -0.216 27.483 27.740 -0.068 0.000 2.541 95 C HN 1.156 nan 8.230 nan 0.000 0.569 96 T N 4.560 119.097 114.554 -0.029 0.000 2.896 96 T HA 0.577 4.929 4.350 0.004 0.000 0.297 96 T C -0.878 173.823 174.700 0.002 0.000 1.108 96 T CA -0.799 61.294 62.100 -0.012 0.000 1.004 96 T CB 0.957 69.816 68.868 -0.014 0.000 1.159 96 T HN 0.624 nan 8.240 nan 0.000 0.499 97 L N 1.948 123.186 121.223 0.026 0.000 2.312 97 L HA 0.581 4.924 4.340 0.004 0.000 0.281 97 L C -0.450 176.477 176.870 0.095 0.000 1.070 97 L CA -0.736 54.146 54.840 0.069 0.000 0.805 97 L CB 1.038 43.160 42.059 0.106 0.000 1.174 97 L HN 0.764 nan 8.230 nan 0.000 0.434 98 N N 3.142 121.916 118.700 0.125 0.000 2.287 98 N HA 0.744 5.486 4.740 0.004 0.000 0.289 98 N C -1.229 174.404 175.510 0.205 0.000 1.066 98 N CA -0.502 52.592 53.050 0.073 0.000 0.841 98 N CB 2.108 40.596 38.487 0.002 0.000 1.599 98 N HN 0.425 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574