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 2avq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.011 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 1.168 120.978 119.800 0.017 0.000 2.340 2 Q HA 0.603 4.942 4.340 -0.000 0.000 0.259 2 Q C -0.965 175.045 176.000 0.016 0.000 0.964 2 Q CA -0.586 55.225 55.803 0.013 0.000 0.900 2 Q CB 0.786 29.536 28.738 0.020 0.000 1.228 2 Q HN 0.378 nan 8.270 nan 0.000 0.449 3 I N 4.521 125.093 120.570 0.004 0.000 2.330 3 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 3 I C 0.570 176.679 176.117 -0.013 0.000 1.001 3 I CA -0.713 60.590 61.300 0.005 0.000 1.193 3 I CB 1.510 39.507 38.000 -0.005 0.000 1.345 3 I HN 0.696 nan 8.210 nan 0.000 0.461 4 T N 3.702 118.258 114.554 0.003 0.000 2.788 4 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 4 T C 0.471 175.105 174.700 -0.110 0.000 1.007 4 T CA -0.511 61.550 62.100 -0.066 0.000 1.005 4 T CB 1.349 70.232 68.868 0.024 0.000 1.012 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.176 120.868 121.223 -0.299 0.000 3.066 5 L HA 0.328 4.667 4.340 -0.000 0.000 0.265 5 L C 1.089 177.834 176.870 -0.208 0.000 1.232 5 L CA -0.569 54.133 54.840 -0.229 0.000 1.031 5 L CB -0.166 41.748 42.059 -0.242 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 1.732 123.027 121.300 -0.009 0.000 2.374 6 W HA -0.103 4.556 4.660 -0.001 0.000 0.288 6 W C 1.325 177.838 176.519 -0.010 0.000 1.218 6 W CA 0.389 57.728 57.345 -0.010 0.000 1.245 6 W CB 0.120 29.576 29.460 -0.007 0.000 1.126 6 W HN 0.118 nan 8.180 nan 0.000 0.545 7 K N -0.084 120.429 120.400 0.187 0.000 2.395 7 K HA 0.566 4.886 4.320 -0.000 0.000 0.245 7 K C -0.350 176.280 176.600 0.050 0.000 1.017 7 K CA -1.073 55.277 56.287 0.106 0.000 0.852 7 K CB 0.989 33.547 32.500 0.096 0.000 1.311 7 K HN -0.263 nan 8.250 nan 0.000 0.452 8 R N 1.332 121.851 120.500 0.032 0.000 2.538 8 R HA 0.061 4.400 4.340 -0.000 0.000 0.282 8 R C -1.915 174.392 176.300 0.011 0.000 1.009 8 R CA -1.113 54.994 56.100 0.012 0.000 1.063 8 R CB -0.073 30.232 30.300 0.008 0.000 0.945 8 R HN 0.472 nan 8.270 nan 0.000 0.414 9 P HA 0.076 nan 4.420 nan 0.000 0.247 9 P C -0.800 176.500 177.300 -0.001 0.000 1.756 9 P CA 0.180 63.279 63.100 -0.002 0.000 1.117 9 P CB 0.207 31.898 31.700 -0.015 0.000 1.869 10 L N 3.378 124.605 121.223 0.006 0.000 2.307 10 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 10 L C 0.817 177.692 176.870 0.008 0.000 1.051 10 L CA -0.899 53.944 54.840 0.006 0.000 0.804 10 L CB 1.759 43.823 42.059 0.008 0.000 1.197 10 L HN 0.127 nan 8.230 nan 0.000 0.431 11 V N -0.908 119.011 119.914 0.007 0.000 3.130 11 V HA 0.603 4.722 4.120 -0.000 0.000 0.310 11 V C -0.153 175.947 176.094 0.011 0.000 1.158 11 V CA -0.657 61.650 62.300 0.012 0.000 1.029 11 V CB 1.899 33.729 31.823 0.013 0.000 1.057 11 V HN 0.643 nan 8.190 nan 0.000 0.436 12 T N 4.075 118.638 114.554 0.015 0.000 2.856 12 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 12 T C 0.010 174.719 174.700 0.015 0.000 0.980 12 T CA 0.136 62.244 62.100 0.012 0.000 1.091 12 T CB 0.555 69.431 68.868 0.012 0.000 0.936 12 T HN 0.964 nan 8.240 nan 0.000 0.503 13 I N -0.307 120.268 120.570 0.009 0.000 2.846 13 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 13 I C -0.670 175.449 176.117 0.004 0.000 1.053 13 I CA -1.250 60.056 61.300 0.010 0.000 1.050 13 I CB 2.182 40.186 38.000 0.006 0.000 1.239 13 I HN 0.361 nan 8.210 nan 0.000 0.439 14 K N 5.139 125.541 120.400 0.004 0.000 2.413 14 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 14 K C -1.831 174.764 176.600 -0.007 0.000 0.946 14 K CA -0.689 55.596 56.287 -0.003 0.000 0.823 14 K CB 2.111 34.611 32.500 -0.001 0.000 1.109 14 K HN 0.824 nan 8.250 nan 0.000 0.427 15 I N 2.559 123.120 120.570 -0.017 0.000 2.607 15 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 15 I C 0.317 176.411 176.117 -0.038 0.000 1.129 15 I CA 0.021 61.305 61.300 -0.026 0.000 1.042 15 I CB 1.801 39.783 38.000 -0.030 0.000 1.242 15 I HN 0.872 nan 8.210 nan 0.000 0.421 16 G N 4.664 113.437 108.800 -0.044 0.000 2.283 16 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.280 16 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.280 16 G C 1.045 175.922 174.900 -0.038 0.000 1.029 16 G CA 0.573 45.642 45.100 -0.053 0.000 0.840 16 G HN 2.114 nan 8.290 nan 0.000 0.505 17 G N -2.161 106.623 108.800 -0.027 0.000 2.184 17 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 17 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 17 G C 0.187 175.076 174.900 -0.019 0.000 0.975 17 G CA 1.145 46.233 45.100 -0.020 0.000 0.642 17 G HN 1.214 nan 8.290 nan 0.000 0.536 18 Q N -0.576 119.211 119.800 -0.022 0.000 2.342 18 Q HA 0.711 5.051 4.340 -0.000 0.000 0.267 18 Q C 0.000 175.991 176.000 -0.016 0.000 1.038 18 Q CA -0.828 54.963 55.803 -0.020 0.000 0.832 18 Q CB 2.026 30.748 28.738 -0.026 0.000 1.323 18 Q HN 0.314 nan 8.270 nan 0.000 0.448 19 L N 2.329 123.545 121.223 -0.012 0.000 2.326 19 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 19 L C -0.117 176.748 176.870 -0.009 0.000 1.092 19 L CA -0.047 54.788 54.840 -0.008 0.000 0.810 19 L CB 0.585 42.641 42.059 -0.005 0.000 1.153 19 L HN 0.437 nan 8.230 nan 0.000 0.439 20 K N 1.940 122.336 120.400 -0.007 0.000 2.509 20 K HA 0.405 4.724 4.320 -0.000 0.000 0.266 20 K C -1.254 175.344 176.600 -0.003 0.000 0.987 20 K CA -0.911 55.371 56.287 -0.007 0.000 0.868 20 K CB 2.692 35.185 32.500 -0.011 0.000 1.421 20 K HN 0.463 nan 8.250 nan 0.000 0.444 21 E N 0.806 121.004 120.200 -0.003 0.000 2.231 21 E HA 0.604 4.953 4.350 -0.000 0.000 0.277 21 E C -1.560 175.039 176.600 -0.002 0.000 0.999 21 E CA -0.602 55.797 56.400 -0.001 0.000 0.827 21 E CB 1.436 31.136 29.700 -0.000 0.000 1.101 21 E HN 0.620 nan 8.360 nan 0.000 0.393 22 A N 3.661 126.480 122.820 -0.001 0.000 2.587 22 A HA 0.484 4.803 4.320 -0.000 0.000 0.293 22 A C -1.816 175.766 177.584 -0.003 0.000 1.087 22 A CA -0.784 51.251 52.037 -0.003 0.000 0.692 22 A CB 1.335 20.333 19.000 -0.003 0.000 1.291 22 A HN 0.562 nan 8.150 nan 0.000 0.407 23 L N 1.535 122.755 121.223 -0.006 0.000 2.276 23 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 23 L C -0.720 176.143 176.870 -0.011 0.000 1.061 23 L CA -0.223 54.612 54.840 -0.008 0.000 0.807 23 L CB 0.623 42.676 42.059 -0.010 0.000 1.177 23 L HN 0.571 nan 8.230 nan 0.000 0.429 24 L N 5.068 126.284 121.223 -0.013 0.000 2.385 24 L HA 0.269 4.608 4.340 -0.000 0.000 0.281 24 L C -0.435 176.423 176.870 -0.020 0.000 1.106 24 L CA -0.040 54.789 54.840 -0.017 0.000 0.856 24 L CB 0.265 42.311 42.059 -0.021 0.000 1.186 24 L HN 0.591 nan 8.230 nan 0.000 0.453 25 D N 1.914 122.302 120.400 -0.019 0.000 2.446 25 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 25 D C 1.233 177.522 176.300 -0.019 0.000 1.137 25 D CA -0.399 53.588 54.000 -0.021 0.000 0.890 25 D CB 1.360 42.148 40.800 -0.020 0.000 1.071 25 D HN 0.574 nan 8.370 nan 0.000 0.528 26 T N -0.306 114.235 114.554 -0.021 0.000 2.977 26 T HA -0.023 4.327 4.350 -0.000 0.000 0.271 26 T C 1.705 176.395 174.700 -0.016 0.000 1.105 26 T CA 0.761 62.851 62.100 -0.016 0.000 1.116 26 T CB -0.011 68.849 68.868 -0.014 0.000 0.878 26 T HN 0.300 nan 8.240 nan 0.000 0.509 27 G N 0.567 109.354 108.800 -0.022 0.000 2.920 27 G HA2 0.501 4.461 3.960 -0.000 0.000 0.208 27 G HA3 0.501 4.461 3.960 -0.000 0.000 0.208 27 G C 0.368 175.254 174.900 -0.024 0.000 1.159 27 G CA 0.009 45.095 45.100 -0.024 0.000 0.784 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.249 123.057 122.820 -0.019 0.000 2.303 28 A HA 0.552 4.872 4.320 -0.000 0.000 0.320 28 A C 0.551 178.130 177.584 -0.008 0.000 1.192 28 A CA -0.510 51.517 52.037 -0.017 0.000 0.821 28 A CB 1.030 20.020 19.000 -0.016 0.000 1.188 28 A HN 0.024 nan 8.150 nan 0.000 0.492 29 D N 0.835 121.231 120.400 -0.005 0.000 2.144 29 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 29 D C -0.065 176.240 176.300 0.008 0.000 0.978 29 D CA 1.604 55.606 54.000 0.003 0.000 0.833 29 D CB 0.259 41.063 40.800 0.008 0.000 0.961 29 D HN 0.605 nan 8.370 nan 0.000 0.470 30 D N -0.934 119.472 120.400 0.009 0.000 2.423 30 D HA 0.285 4.925 4.640 -0.000 0.000 0.235 30 D C -0.401 175.907 176.300 0.013 0.000 1.011 30 D CA -0.371 53.639 54.000 0.017 0.000 0.963 30 D CB 1.563 42.378 40.800 0.025 0.000 1.349 30 D HN -0.284 nan 8.370 nan 0.000 0.508 31 T N 0.475 115.040 114.554 0.019 0.000 2.767 31 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 31 T C -0.225 174.487 174.700 0.021 0.000 0.963 31 T CA -0.480 61.630 62.100 0.016 0.000 1.019 31 T CB 0.854 69.733 68.868 0.019 0.000 0.923 31 T HN 0.044 nan 8.240 nan 0.000 0.468 32 V N 5.323 125.244 119.914 0.012 0.000 2.525 32 V HA 0.512 4.631 4.120 -0.000 0.000 0.299 32 V C -0.685 175.411 176.094 0.004 0.000 1.034 32 V CA -0.938 61.369 62.300 0.012 0.000 0.863 32 V CB 1.573 33.400 31.823 0.007 0.000 0.999 32 V HN 0.715 nan 8.190 nan 0.000 0.423 33 I N 3.373 123.944 120.570 0.003 0.000 2.646 33 I HA 0.443 4.613 4.170 -0.000 0.000 0.299 33 I C 0.650 176.759 176.117 -0.014 0.000 1.036 33 I CA -0.668 60.627 61.300 -0.009 0.000 1.074 33 I CB 2.152 40.142 38.000 -0.017 0.000 1.258 33 I HN 0.901 nan 8.210 nan 0.000 0.430 34 E N 4.563 124.752 120.200 -0.018 0.000 2.442 34 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 34 E C -0.545 176.036 176.600 -0.032 0.000 1.148 34 E CA -0.492 55.895 56.400 -0.022 0.000 0.976 34 E CB 0.609 30.297 29.700 -0.020 0.000 0.967 34 E HN 0.329 nan 8.360 nan 0.000 0.454 35 E N 1.291 121.470 120.200 -0.034 0.000 2.558 35 E HA 0.021 4.370 4.350 -0.000 0.000 0.255 35 E C 0.124 176.693 176.600 -0.052 0.000 0.968 35 E CA 0.770 57.142 56.400 -0.046 0.000 0.939 35 E CB 0.225 29.900 29.700 -0.042 0.000 0.921 35 E HN 0.513 nan 8.360 nan 0.000 0.477 36 M N -0.812 118.746 119.600 -0.071 0.000 2.732 36 M HA 0.380 4.860 4.480 -0.000 0.000 0.272 36 M C -0.983 175.244 176.300 -0.121 0.000 1.203 36 M CA -0.861 54.389 55.300 -0.084 0.000 0.841 36 M CB 1.609 34.158 32.600 -0.085 0.000 1.685 36 M HN -0.026 nan 8.290 nan 0.000 0.492 37 S N 1.648 117.278 115.700 -0.116 0.000 2.565 37 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 37 S C -0.637 173.818 174.600 -0.241 0.000 1.309 37 S CA -0.630 57.485 58.200 -0.142 0.000 1.043 37 S CB 0.585 63.738 63.200 -0.078 0.000 0.939 37 S HN 0.497 nan 8.310 nan 0.000 0.504 38 L N 3.401 124.382 121.223 -0.403 0.000 2.393 38 L HA 0.569 4.909 4.340 -0.000 0.000 0.260 38 L C -2.240 174.465 176.870 -0.276 0.000 1.002 38 L CA -2.225 52.325 54.840 -0.484 0.000 0.818 38 L CB 2.292 43.760 42.059 -0.986 0.000 1.369 38 L HN 0.429 nan 8.230 nan 0.000 0.412 39 P HA 0.434 nan 4.420 nan 0.000 0.276 39 P C -0.107 177.307 177.300 0.190 0.000 1.244 39 P CA 0.219 63.346 63.100 0.046 0.000 0.801 39 P CB 1.400 33.116 31.700 0.026 0.000 1.006 40 G N 0.979 109.912 108.800 0.221 0.000 2.655 40 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.680 40 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.680 40 G C -0.771 174.308 174.900 0.298 0.000 1.302 40 G CA -0.903 44.334 45.100 0.229 0.000 0.872 40 G HN 0.690 nan 8.290 nan 0.000 0.540 41 R N -0.247 120.350 120.500 0.163 0.000 2.615 41 R HA 0.552 4.892 4.340 -0.000 0.000 0.270 41 R C 0.438 176.745 176.300 0.012 0.000 1.081 41 R CA 0.426 56.547 56.100 0.035 0.000 1.154 41 R CB 0.718 30.985 30.300 -0.056 0.000 1.063 41 R HN 0.741 nan 8.270 nan 0.000 0.519 42 W N 0.546 121.700 121.300 -0.243 0.000 3.032 42 W HA 0.540 5.201 4.660 0.001 0.000 0.341 42 W C -1.413 174.959 176.519 -0.245 0.000 1.202 42 W CA -1.130 55.947 57.345 -0.446 0.000 1.132 42 W CB 0.849 29.729 29.460 -0.966 0.000 1.465 42 W HN 0.520 nan 8.180 nan 0.000 0.576 43 K N 0.959 121.413 120.400 0.091 0.000 2.477 43 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 43 K C -2.963 173.801 176.600 0.274 0.000 0.952 43 K CA -1.804 54.501 56.287 0.031 0.000 0.826 43 K CB 2.648 35.119 32.500 -0.047 0.000 1.331 43 K HN -0.005 nan 8.250 nan 0.000 0.437 44 P HA 0.194 nan 4.420 nan 0.000 0.277 44 P C -1.372 175.999 177.300 0.119 0.000 1.240 44 P CA -0.369 62.874 63.100 0.237 0.000 0.798 44 P CB 1.024 32.858 31.700 0.223 0.000 0.979 45 K N 1.411 121.871 120.400 0.099 0.000 2.527 45 K HA 0.529 4.849 4.320 -0.000 0.000 0.260 45 K C -1.027 175.623 176.600 0.085 0.000 0.937 45 K CA -0.734 55.600 56.287 0.079 0.000 0.826 45 K CB 1.544 34.089 32.500 0.075 0.000 1.359 45 K HN 0.328 nan 8.250 nan 0.000 0.434 46 M N 5.091 124.748 119.600 0.096 0.000 2.268 46 M HA 0.437 4.917 4.480 -0.000 0.000 0.344 46 M C -0.377 176.080 176.300 0.262 0.000 1.106 46 M CA -0.720 54.675 55.300 0.158 0.000 1.010 46 M CB 0.906 33.554 32.600 0.080 0.000 1.649 46 M HN 0.586 nan 8.290 nan 0.000 0.443 47 I N -0.269 120.468 120.570 0.278 0.000 2.608 47 I HA 0.992 5.161 4.170 -0.000 0.000 0.295 47 I C -0.146 175.961 176.117 -0.017 0.000 1.049 47 I CA -0.760 60.640 61.300 0.167 0.000 1.063 47 I CB 2.313 40.350 38.000 0.061 0.000 1.248 47 I HN 0.630 nan 8.210 nan 0.000 0.424 48 G N 2.204 110.763 108.800 -0.401 0.000 2.498 48 G HA2 0.851 4.811 3.960 -0.000 0.000 0.312 48 G HA3 0.851 4.811 3.960 -0.000 0.000 0.312 48 G C -0.719 173.881 174.900 -0.500 0.000 1.230 48 G CA -0.524 43.966 45.100 -1.017 0.000 0.968 48 G HN 1.147 nan 8.290 nan 0.000 0.481 49 G N -1.443 107.103 108.800 -0.423 0.000 2.604 49 G HA2 0.476 4.436 3.960 -0.000 0.000 0.242 49 G HA3 0.476 4.436 3.960 -0.000 0.000 0.242 49 G C -1.062 173.731 174.900 -0.178 0.000 1.208 49 G CA -0.279 44.682 45.100 -0.231 0.000 0.912 49 G HN 0.996 nan 8.290 nan 0.000 0.502 50 V N 1.587 121.435 119.914 -0.111 0.000 2.540 50 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 50 V C 1.706 177.758 176.094 -0.070 0.000 1.024 50 V CA 2.185 64.439 62.300 -0.076 0.000 1.105 50 V CB 0.307 32.099 31.823 -0.053 0.000 0.938 50 V HN 2.378 nan 8.190 nan 0.000 0.482 51 G N 3.021 111.790 108.800 -0.052 0.000 2.195 51 G HA2 0.106 4.066 3.960 -0.000 0.000 0.246 51 G HA3 0.106 4.066 3.960 -0.000 0.000 0.246 51 G C 0.956 175.842 174.900 -0.024 0.000 0.984 51 G CA 0.252 45.334 45.100 -0.030 0.000 0.633 51 G HN 2.300 nan 8.290 nan 0.000 0.525 52 G N -1.265 107.490 108.800 -0.074 0.000 2.418 52 G HA2 0.318 4.278 3.960 -0.000 0.000 0.206 52 G HA3 0.318 4.278 3.960 -0.000 0.000 0.206 52 G C -0.393 174.404 174.900 -0.172 0.000 1.202 52 G CA -0.096 44.979 45.100 -0.041 0.000 1.061 52 G HN 1.170 nan 8.290 nan 0.000 0.563 53 F N 0.973 120.925 119.950 0.003 0.000 2.507 53 F HA 0.820 5.346 4.527 -0.001 0.000 0.327 53 F C 0.956 176.758 175.800 0.003 0.000 1.068 53 F CA -0.357 57.645 58.000 0.004 0.000 0.965 53 F CB 1.874 40.877 39.000 0.005 0.000 1.192 53 F HN 0.666 nan 8.300 nan 0.000 0.476 54 I N -0.619 120.064 120.570 0.188 0.000 2.828 54 I HA 0.566 4.735 4.170 -0.000 0.000 0.302 54 I C -1.155 175.032 176.117 0.116 0.000 1.101 54 I CA -1.136 60.232 61.300 0.114 0.000 1.031 54 I CB 2.236 40.268 38.000 0.054 0.000 1.231 54 I HN 0.509 nan 8.210 nan 0.000 0.427 55 K N 4.486 124.932 120.400 0.076 0.000 2.201 55 K HA 0.687 5.006 4.320 -0.000 0.000 0.278 55 K C -0.912 175.708 176.600 0.033 0.000 1.027 55 K CA -0.530 55.793 56.287 0.060 0.000 0.909 55 K CB 1.563 34.091 32.500 0.046 0.000 1.062 55 K HN 0.719 nan 8.250 nan 0.000 0.465 56 V N 0.602 120.536 119.914 0.032 0.000 3.141 56 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 56 V C -1.050 175.034 176.094 -0.016 0.000 1.157 56 V CA -1.299 61.003 62.300 0.003 0.000 1.041 56 V CB 1.762 33.600 31.823 0.026 0.000 1.071 56 V HN 0.812 nan 8.190 nan 0.000 0.441 57 R N 1.444 121.893 120.500 -0.086 0.000 2.294 57 R HA 0.492 4.832 4.340 -0.000 0.000 0.319 57 R C -0.686 175.589 176.300 -0.042 0.000 0.984 57 R CA -0.453 55.549 56.100 -0.163 0.000 0.861 57 R CB 1.809 31.730 30.300 -0.632 0.000 1.104 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 3.461 123.264 119.800 0.004 0.000 2.331 58 Q HA 0.208 4.548 4.340 -0.000 0.000 0.257 58 Q C -1.435 174.530 176.000 -0.057 0.000 0.957 58 Q CA -0.391 55.432 55.803 0.035 0.000 0.923 58 Q CB 0.695 29.469 28.738 0.059 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.443 59 Y N 2.094 122.462 120.300 0.113 0.000 2.377 59 Y HA 0.352 4.902 4.550 -0.001 0.000 0.339 59 Y C -0.195 175.749 175.900 0.074 0.000 1.011 59 Y CA -0.781 57.386 58.100 0.111 0.000 1.093 59 Y CB 1.636 40.145 38.460 0.082 0.000 1.201 59 Y HN 0.603 nan 8.280 nan 0.000 0.455 60 D N 1.501 122.026 120.400 0.208 0.000 2.326 60 D HA 0.214 4.854 4.640 -0.000 0.000 0.248 60 D C -0.442 175.928 176.300 0.116 0.000 1.001 60 D CA -0.264 53.813 54.000 0.129 0.000 0.961 60 D CB 1.082 41.933 40.800 0.085 0.000 1.183 60 D HN 0.441 nan 8.370 nan 0.000 0.502 61 Q N -0.021 119.827 119.800 0.080 0.000 2.451 61 Q HA -0.161 4.179 4.340 -0.000 0.000 0.305 61 Q C -0.638 175.397 176.000 0.058 0.000 1.345 61 Q CA 0.629 56.468 55.803 0.061 0.000 0.854 61 Q CB -1.229 27.542 28.738 0.055 0.000 1.162 61 Q HN 0.388 nan 8.270 nan 0.000 0.440 62 I N 1.039 121.643 120.570 0.058 0.000 2.353 62 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 62 I C 1.156 177.288 176.117 0.024 0.000 0.992 62 I CA -0.873 60.448 61.300 0.036 0.000 1.268 62 I CB 1.051 39.070 38.000 0.033 0.000 1.387 62 I HN 0.104 nan 8.210 nan 0.000 0.478 63 I N 6.779 127.357 120.570 0.014 0.000 2.365 63 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 63 I C 0.100 176.221 176.117 0.007 0.000 1.004 63 I CA -0.215 61.092 61.300 0.013 0.000 1.311 63 I CB 0.964 38.970 38.000 0.011 0.000 1.401 63 I HN 0.310 nan 8.210 nan 0.000 0.491 64 I N 5.383 125.961 120.570 0.013 0.000 2.569 64 I HA 0.323 4.492 4.170 -0.000 0.000 0.296 64 I C -0.241 175.888 176.117 0.021 0.000 1.028 64 I CA -0.691 60.616 61.300 0.011 0.000 1.082 64 I CB 2.275 40.282 38.000 0.011 0.000 1.264 64 I HN 0.588 nan 8.210 nan 0.000 0.429 65 E N 6.129 126.340 120.200 0.020 0.000 2.134 65 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 65 E C -1.326 175.299 176.600 0.040 0.000 0.959 65 E CA -0.535 55.884 56.400 0.032 0.000 0.783 65 E CB 1.205 30.916 29.700 0.019 0.000 1.095 65 E HN 0.434 nan 8.360 nan 0.000 0.399 66 I N 4.075 124.685 120.570 0.066 0.000 2.382 66 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 66 I C 0.403 176.580 176.117 0.100 0.000 1.007 66 I CA -0.436 60.900 61.300 0.059 0.000 1.142 66 I CB 1.654 39.676 38.000 0.037 0.000 1.289 66 I HN 0.797 nan 8.210 nan 0.000 0.453 67 A N 4.871 127.738 122.820 0.078 0.000 2.748 67 A HA -0.121 4.199 4.320 -0.000 0.000 0.297 67 A C 1.516 179.199 177.584 0.166 0.000 1.508 67 A CA 1.097 53.196 52.037 0.103 0.000 0.799 67 A CB -1.809 17.246 19.000 0.093 0.000 1.011 67 A HN 1.767 nan 8.150 nan 0.000 0.500 68 G N -2.781 106.078 108.800 0.098 0.000 2.195 68 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 68 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 68 G C -0.130 174.736 174.900 -0.057 0.000 0.984 68 G CA 0.804 45.913 45.100 0.016 0.000 0.633 68 G HN 1.694 nan 8.290 nan 0.000 0.525 69 H N 0.975 120.046 119.070 0.002 0.000 2.504 69 H HA 0.595 5.151 4.556 -0.001 0.000 0.322 69 H C 0.257 175.586 175.328 0.002 0.000 1.055 69 H CA -0.400 55.650 56.048 0.002 0.000 1.231 69 H CB 1.085 30.849 29.762 0.003 0.000 1.417 69 H HN 0.212 nan 8.280 nan 0.000 0.472 70 K N 2.030 122.481 120.400 0.086 0.000 2.218 70 K HA 0.720 5.039 4.320 -0.000 0.000 0.276 70 K C -0.515 176.121 176.600 0.059 0.000 1.022 70 K CA -0.586 55.733 56.287 0.054 0.000 0.946 70 K CB 1.314 33.829 32.500 0.025 0.000 1.000 70 K HN 0.656 nan 8.250 nan 0.000 0.468 71 A N 3.040 125.886 122.820 0.044 0.000 2.572 71 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 71 A C -1.536 176.065 177.584 0.028 0.000 1.072 71 A CA -0.769 51.290 52.037 0.036 0.000 0.691 71 A CB 1.196 20.217 19.000 0.034 0.000 1.291 71 A HN 0.763 nan 8.150 nan 0.000 0.404 72 I N 0.542 121.128 120.570 0.027 0.000 2.608 72 I HA 0.793 4.963 4.170 -0.000 0.000 0.295 72 I C 0.200 176.335 176.117 0.029 0.000 1.049 72 I CA 0.198 61.514 61.300 0.027 0.000 1.063 72 I CB 2.159 40.174 38.000 0.026 0.000 1.248 72 I HN 1.200 nan 8.210 nan 0.000 0.424 73 G N 3.481 112.302 108.800 0.035 0.000 2.325 73 G HA2 0.201 4.161 3.960 -0.000 0.000 0.295 73 G HA3 0.201 4.161 3.960 -0.000 0.000 0.295 73 G C -1.334 173.598 174.900 0.053 0.000 1.274 73 G CA -0.610 44.514 45.100 0.039 0.000 0.857 73 G HN 0.462 nan 8.290 nan 0.000 0.499 74 T N 0.233 114.821 114.554 0.056 0.000 2.884 74 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 74 T C -0.121 174.625 174.700 0.077 0.000 0.998 74 T CA 0.066 62.212 62.100 0.076 0.000 1.124 74 T CB 1.266 70.174 68.868 0.067 0.000 0.931 74 T HN 0.630 nan 8.240 nan 0.000 0.531 75 V N 4.776 124.755 119.914 0.109 0.000 2.588 75 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 75 V C -0.261 175.921 176.094 0.147 0.000 1.042 75 V CA -0.923 61.436 62.300 0.098 0.000 0.877 75 V CB 1.757 33.620 31.823 0.066 0.000 0.996 75 V HN 0.703 nan 8.190 nan 0.000 0.425 76 L N 4.695 125.979 121.223 0.100 0.000 2.309 76 L HA 0.717 5.056 4.340 -0.000 0.000 0.282 76 L C -0.680 176.238 176.870 0.081 0.000 1.036 76 L CA -0.799 54.102 54.840 0.101 0.000 0.806 76 L CB 1.784 43.881 42.059 0.063 0.000 1.220 76 L HN 0.329 nan 8.230 nan 0.000 0.429 77 V N 1.884 121.851 119.914 0.088 0.000 2.487 77 V HA 0.938 5.058 4.120 -0.000 0.000 0.298 77 V C 0.324 176.413 176.094 -0.007 0.000 1.028 77 V CA -0.199 62.124 62.300 0.038 0.000 0.860 77 V CB 1.321 33.178 31.823 0.057 0.000 0.991 77 V HN 1.030 nan 8.190 nan 0.000 0.427 78 G N 5.150 113.940 108.800 -0.016 0.000 2.341 78 G HA2 0.417 4.377 3.960 -0.000 0.000 0.299 78 G HA3 0.417 4.377 3.960 -0.000 0.000 0.299 78 G C -3.128 171.762 174.900 -0.017 0.000 1.274 78 G CA -0.433 44.652 45.100 -0.025 0.000 0.853 78 G HN 0.387 nan 8.290 nan 0.000 0.493 79 P HA 0.204 nan 4.420 nan 0.000 0.218 79 P C 0.202 177.499 177.300 -0.005 0.000 1.793 79 P CA 0.224 63.319 63.100 -0.009 0.000 0.941 79 P CB -0.047 31.650 31.700 -0.005 0.000 1.919 80 T N 2.097 116.647 114.554 -0.007 0.000 2.907 80 T HA 0.233 4.583 4.350 -0.000 0.000 0.298 80 T C -1.052 173.642 174.700 -0.009 0.000 1.017 80 T CA -1.568 60.527 62.100 -0.008 0.000 1.118 80 T CB 0.490 69.353 68.868 -0.008 0.000 0.948 80 T HN 0.068 nan 8.240 nan 0.000 0.531 81 P HA 0.135 nan 4.420 nan 0.000 0.229 81 P C -0.342 176.952 177.300 -0.010 0.000 1.160 81 P CA 0.383 63.477 63.100 -0.010 0.000 0.777 81 P CB 0.211 31.905 31.700 -0.010 0.000 0.814 82 V N 0.458 120.366 119.914 -0.011 0.000 2.808 82 V HA 0.239 4.359 4.120 -0.000 0.000 0.308 82 V C -0.392 175.696 176.094 -0.010 0.000 1.099 82 V CA -1.052 61.242 62.300 -0.010 0.000 0.920 82 V CB 2.137 33.953 31.823 -0.011 0.000 1.014 82 V HN -0.112 nan 8.190 nan 0.000 0.425 83 N N 3.713 122.408 118.700 -0.009 0.000 2.497 83 N HA 0.491 5.231 4.740 -0.000 0.000 0.268 83 N C -0.778 174.728 175.510 -0.008 0.000 1.171 83 N CA 0.150 53.195 53.050 -0.009 0.000 0.948 83 N CB 1.323 39.805 38.487 -0.009 0.000 1.069 83 N HN 0.557 nan 8.380 nan 0.000 0.460 84 I N 2.987 123.553 120.570 -0.007 0.000 2.436 84 I HA 0.288 4.457 4.170 -0.000 0.000 0.289 84 I C -0.324 175.790 176.117 -0.004 0.000 1.010 84 I CA -0.737 60.558 61.300 -0.008 0.000 1.098 84 I CB 1.762 39.755 38.000 -0.010 0.000 1.266 84 I HN 0.162 nan 8.210 nan 0.000 0.434 85 I N 5.485 126.052 120.570 -0.006 0.000 2.297 85 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 85 I C 0.838 176.951 176.117 -0.006 0.000 1.033 85 I CA 0.068 61.366 61.300 -0.004 0.000 1.253 85 I CB 0.522 38.519 38.000 -0.005 0.000 1.396 85 I HN 0.623 nan 8.210 nan 0.000 0.476 86 G N 5.760 114.558 108.800 -0.002 0.000 2.613 86 G HA2 0.403 4.363 3.960 -0.000 0.000 0.303 86 G HA3 0.403 4.363 3.960 -0.000 0.000 0.303 86 G C 0.870 175.769 174.900 -0.002 0.000 1.312 86 G CA -0.538 44.560 45.100 -0.003 0.000 1.036 86 G HN 0.557 nan 8.290 nan 0.000 0.513 87 R N 0.143 120.642 120.500 -0.001 0.000 2.127 87 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 87 R C 2.376 178.678 176.300 0.003 0.000 1.134 87 R CA 1.475 57.574 56.100 -0.001 0.000 0.975 87 R CB -0.195 30.105 30.300 -0.000 0.000 0.865 87 R HN 0.701 nan 8.270 nan 0.000 0.447 88 N N 1.220 119.924 118.700 0.008 0.000 2.272 88 N HA -0.191 4.548 4.740 -0.000 0.000 0.185 88 N C 1.490 177.007 175.510 0.012 0.000 1.014 88 N CA 1.438 54.495 53.050 0.012 0.000 0.870 88 N CB -0.187 38.312 38.487 0.019 0.000 0.975 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.311 120.917 121.223 0.009 0.000 2.470 89 L HA 0.229 4.569 4.340 -0.000 0.000 0.219 89 L C 2.378 179.247 176.870 -0.002 0.000 1.071 89 L CA -0.034 54.811 54.840 0.008 0.000 0.850 89 L CB -0.093 41.972 42.059 0.011 0.000 1.040 89 L HN -0.023 nan 8.230 nan 0.000 0.475 90 L N 0.246 121.464 121.223 -0.008 0.000 2.079 90 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 90 L C 2.828 179.686 176.870 -0.021 0.000 1.081 90 L CA 2.017 56.844 54.840 -0.021 0.000 0.752 90 L CB -1.000 41.046 42.059 -0.020 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.599 110.949 114.554 -0.010 0.000 2.788 91 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 91 T C 1.833 176.530 174.700 -0.005 0.000 1.044 91 T CA 0.860 62.956 62.100 -0.007 0.000 1.139 91 T CB -0.236 68.632 68.868 -0.001 0.000 0.867 91 T HN 0.249 nan 8.240 nan 0.000 0.454 92 Q N 1.343 121.143 119.800 0.001 0.000 2.224 92 Q HA 0.120 4.460 4.340 -0.000 0.000 0.203 92 Q C 2.449 178.458 176.000 0.014 0.000 0.970 92 Q CA 1.105 56.914 55.803 0.011 0.000 0.865 92 Q CB -0.454 28.294 28.738 0.018 0.000 0.922 92 Q HN 0.904 nan 8.270 nan 0.000 0.445 93 I N -3.904 116.661 120.570 -0.008 0.000 3.793 93 I HA 0.332 4.502 4.170 -0.000 0.000 0.315 93 I C 0.820 176.893 176.117 -0.074 0.000 1.275 93 I CA 0.653 61.931 61.300 -0.036 0.000 1.214 93 I CB -0.169 37.767 38.000 -0.106 0.000 1.018 93 I HN 0.129 nan 8.210 nan 0.000 0.439 94 G N 1.734 110.511 108.800 -0.040 0.000 2.160 94 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 94 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 94 G C 0.303 175.172 174.900 -0.052 0.000 1.022 94 G CA 0.004 45.083 45.100 -0.035 0.000 0.741 94 G HN 0.935 nan 8.290 nan 0.000 0.508 95 A N 0.216 123.000 122.820 -0.060 0.000 2.401 95 A HA 0.833 5.153 4.320 -0.000 0.000 0.259 95 A C 0.772 178.337 177.584 -0.032 0.000 1.103 95 A CA 1.035 53.038 52.037 -0.056 0.000 0.789 95 A CB 0.549 19.513 19.000 -0.060 0.000 1.035 95 A HN 1.855 nan 8.150 nan 0.000 0.491 96 T N 0.129 114.668 114.554 -0.026 0.000 2.906 96 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 96 T C -0.570 174.130 174.700 0.001 0.000 1.075 96 T CA -0.703 61.389 62.100 -0.012 0.000 1.005 96 T CB 0.910 69.768 68.868 -0.017 0.000 1.136 96 T HN 0.420 nan 8.240 nan 0.000 0.498 97 L N 2.383 123.619 121.223 0.022 0.000 2.289 97 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 97 L C 0.039 176.958 176.870 0.082 0.000 1.049 97 L CA -0.759 54.120 54.840 0.065 0.000 0.804 97 L CB 0.930 43.058 42.059 0.116 0.000 1.195 97 L HN 0.676 nan 8.230 nan 0.000 0.428 98 N N 4.279 123.041 118.700 0.105 0.000 2.296 98 N HA 0.643 5.383 4.740 -0.000 0.000 0.294 98 N C -1.179 174.438 175.510 0.178 0.000 1.033 98 N CA -0.285 52.793 53.050 0.048 0.000 0.839 98 N CB 2.717 41.207 38.487 0.005 0.000 1.395 98 N HN 0.380 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574