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 2nqb_1_B DATA FIRST_RESID 22 DATA SEQUENCE LRDNIQGITK PAIRRLARRG GVKRISGLIY EETRGVLKVF LENVIRDAVT DATA SEQUENCE YTEHAKRKTV TAMDVVYALK RQGRTLYGFG G 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.869 176.870 -0.001 0.000 1.165 22 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 22 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 23 R N -0.173 120.327 120.500 -0.000 0.000 2.993 23 R HA 0.489 4.829 4.340 0.000 0.000 0.288 23 R C -2.141 174.160 176.300 0.003 0.000 0.982 23 R CA -0.681 55.419 56.100 0.000 0.000 0.832 23 R CB 1.481 31.781 30.300 -0.000 0.000 1.340 23 R HN 0.266 nan 8.270 nan 0.000 0.516 24 D N -0.168 120.234 120.400 0.004 0.000 2.947 24 D HA 0.233 4.873 4.640 0.000 0.000 0.224 24 D C 0.061 176.366 176.300 0.007 0.000 1.230 24 D CA -0.571 53.433 54.000 0.006 0.000 0.871 24 D CB 1.714 42.518 40.800 0.008 0.000 1.671 24 D HN 0.371 nan 8.370 nan 0.000 0.507 25 N N 0.925 119.630 118.700 0.009 0.000 2.036 25 N HA -0.161 4.579 4.740 0.000 0.000 0.195 25 N C 1.701 177.219 175.510 0.014 0.000 1.037 25 N CA 0.832 53.889 53.050 0.011 0.000 0.855 25 N CB 0.007 38.501 38.487 0.011 0.000 1.033 25 N HN 0.445 nan 8.380 nan 0.000 0.423 26 I N 2.022 122.602 120.570 0.016 0.000 2.454 26 I HA -0.185 3.985 4.170 0.000 0.000 0.254 26 I C 1.678 177.807 176.117 0.020 0.000 1.156 26 I CA 1.264 62.576 61.300 0.021 0.000 1.433 26 I CB -0.272 37.743 38.000 0.024 0.000 1.082 26 I HN 0.055 nan 8.210 nan 0.000 0.432 27 Q N 0.131 119.940 119.800 0.015 0.000 2.488 27 Q HA 0.069 4.409 4.340 0.000 0.000 0.211 27 Q C 2.111 178.114 176.000 0.005 0.000 0.967 27 Q CA 0.926 56.735 55.803 0.011 0.000 0.926 27 Q CB -0.531 28.211 28.738 0.006 0.000 0.992 27 Q HN 0.631 nan 8.270 nan 0.000 0.506 28 G N 0.580 109.384 108.800 0.007 0.000 2.471 28 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 28 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 28 G C 0.809 175.712 174.900 0.005 0.000 1.125 28 G CA -0.082 45.021 45.100 0.004 0.000 0.775 28 G HN 0.200 nan 8.290 nan 0.000 0.548 29 I N 3.467 124.044 120.570 0.012 0.000 2.311 29 I HA 0.122 4.292 4.170 0.000 0.000 0.297 29 I C 1.063 177.187 176.117 0.012 0.000 1.131 29 I CA -0.431 60.878 61.300 0.016 0.000 1.289 29 I CB -0.909 37.106 38.000 0.026 0.000 1.446 29 I HN 0.004 nan 8.210 nan 0.000 0.524 30 T N 1.934 116.486 114.554 -0.004 0.000 2.868 30 T HA 0.148 4.498 4.350 0.000 0.000 0.292 30 T C 1.280 175.950 174.700 -0.049 0.000 1.028 30 T CA -0.596 61.485 62.100 -0.032 0.000 1.059 30 T CB 1.759 70.603 68.868 -0.040 0.000 0.991 30 T HN 0.651 nan 8.240 nan 0.000 0.531 31 K N 1.382 121.690 120.400 -0.153 0.000 2.059 31 K HA -0.113 4.207 4.320 0.000 0.000 0.212 31 K C -0.881 175.627 176.600 -0.152 0.000 1.050 31 K CA 1.624 57.705 56.287 -0.342 0.000 0.927 31 K CB -1.261 30.849 32.500 -0.649 0.000 0.714 31 K HN 0.451 nan 8.250 nan 0.000 0.447 32 P HA -0.092 nan 4.420 nan 0.000 0.217 32 P C 0.820 178.122 177.300 0.003 0.000 1.150 32 P CA 1.753 64.830 63.100 -0.039 0.000 0.832 32 P CB -0.007 31.668 31.700 -0.041 0.000 0.787 33 A N -0.729 122.093 122.820 0.003 0.000 1.930 33 A HA -0.142 4.178 4.320 0.000 0.000 0.217 33 A C 2.172 179.780 177.584 0.039 0.000 1.175 33 A CA 1.252 53.299 52.037 0.017 0.000 0.627 33 A CB -1.524 17.482 19.000 0.011 0.000 0.815 33 A HN 0.100 nan 8.150 nan 0.000 0.443 34 I N -0.989 119.625 120.570 0.075 0.000 2.252 34 I HA -0.230 3.940 4.170 0.000 0.000 0.245 34 I C 2.693 178.884 176.117 0.123 0.000 1.102 34 I CA 1.584 62.954 61.300 0.118 0.000 1.385 34 I CB -0.301 37.843 38.000 0.240 0.000 1.064 34 I HN 0.390 nan 8.210 nan 0.000 0.414 35 R N 1.266 121.861 120.500 0.158 0.000 2.081 35 R HA -0.167 4.173 4.340 0.000 0.000 0.235 35 R C 2.463 178.800 176.300 0.062 0.000 1.131 35 R CA 1.444 57.624 56.100 0.132 0.000 0.960 35 R CB -0.123 30.250 30.300 0.120 0.000 0.856 35 R HN 0.248 nan 8.270 nan 0.000 0.436 36 R N 0.231 120.756 120.500 0.043 0.000 2.091 36 R HA -0.128 4.212 4.340 0.000 0.000 0.238 36 R C 2.431 178.740 176.300 0.015 0.000 1.136 36 R CA 1.712 57.826 56.100 0.023 0.000 0.959 36 R CB -0.450 29.860 30.300 0.015 0.000 0.856 36 R HN 0.273 nan 8.270 nan 0.000 0.437 37 L N 0.120 121.352 121.223 0.014 0.000 2.017 37 L HA -0.189 4.151 4.340 0.000 0.000 0.208 37 L C 2.724 179.591 176.870 -0.006 0.000 1.073 37 L CA 1.420 56.259 54.840 -0.002 0.000 0.745 37 L CB -0.607 41.446 42.059 -0.010 0.000 0.894 37 L HN 0.240 nan 8.230 nan 0.000 0.432 38 A N -0.337 122.484 122.820 0.002 0.000 1.908 38 A HA -0.193 4.127 4.320 0.000 0.000 0.218 38 A C 2.398 179.979 177.584 -0.004 0.000 1.181 38 A CA 1.352 53.385 52.037 -0.007 0.000 0.627 38 A CB -0.413 18.584 19.000 -0.005 0.000 0.818 38 A HN 0.253 nan 8.150 nan 0.000 0.445 39 R N -0.587 119.917 120.500 0.006 0.000 2.073 39 R HA -0.133 4.207 4.340 0.000 0.000 0.234 39 R C 2.328 178.628 176.300 -0.001 0.000 1.134 39 R CA 1.704 57.806 56.100 0.005 0.000 0.952 39 R CB -0.721 29.585 30.300 0.010 0.000 0.850 39 R HN 0.682 nan 8.270 nan 0.000 0.433 40 R N 0.361 120.859 120.500 -0.003 0.000 2.193 40 R HA -0.078 4.262 4.340 0.000 0.000 0.229 40 R C 1.798 178.091 176.300 -0.011 0.000 1.110 40 R CA 1.522 57.619 56.100 -0.006 0.000 0.988 40 R CB -0.363 29.933 30.300 -0.007 0.000 0.871 40 R HN 0.281 nan 8.270 nan 0.000 0.458 41 G N -1.217 107.574 108.800 -0.014 0.000 2.985 41 G HA2 0.150 4.110 3.960 0.000 0.000 0.209 41 G HA3 0.150 4.110 3.960 0.000 0.000 0.209 41 G C 0.789 175.679 174.900 -0.015 0.000 1.165 41 G CA 0.259 45.348 45.100 -0.019 0.000 0.776 41 G HN 0.519 nan 8.290 nan 0.000 0.541 42 G N -1.077 107.717 108.800 -0.011 0.000 2.148 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 42 G C 0.239 175.133 174.900 -0.009 0.000 0.981 42 G CA 0.150 45.245 45.100 -0.009 0.000 0.670 42 G HN 0.663 nan 8.290 nan 0.000 0.528 43 V N 0.603 120.511 119.914 -0.010 0.000 2.530 43 V HA 0.396 4.516 4.120 0.000 0.000 0.282 43 V C 1.500 177.591 176.094 -0.005 0.000 1.048 43 V CA 0.881 63.174 62.300 -0.012 0.000 0.997 43 V CB 1.619 33.431 31.823 -0.019 0.000 0.987 43 V HN 0.403 nan 8.190 nan 0.000 0.477 44 K N 3.978 124.375 120.400 -0.005 0.000 2.244 44 K HA 0.229 4.549 4.320 0.000 0.000 0.200 44 K C 0.645 177.247 176.600 0.003 0.000 1.052 44 K CA 0.331 56.618 56.287 0.000 0.000 0.980 44 K CB 0.413 32.912 32.500 -0.001 0.000 0.838 44 K HN 0.499 nan 8.250 nan 0.000 0.481 45 R N 1.027 121.526 120.500 -0.002 0.000 2.621 45 R HA 0.435 4.775 4.340 0.000 0.000 0.292 45 R C -1.021 175.271 176.300 -0.013 0.000 0.969 45 R CA -0.579 55.521 56.100 0.000 0.000 0.887 45 R CB 1.831 32.130 30.300 -0.002 0.000 1.180 45 R HN 0.100 nan 8.270 nan 0.000 0.450 46 I N 1.534 122.100 120.570 -0.007 0.000 2.466 46 I HA 0.174 4.344 4.170 0.000 0.000 0.289 46 I C 0.625 176.709 176.117 -0.054 0.000 1.026 46 I CA -0.711 60.557 61.300 -0.053 0.000 1.078 46 I CB 2.162 40.127 38.000 -0.057 0.000 1.249 46 I HN 0.566 nan 8.210 nan 0.000 0.429 47 S N 3.652 119.294 115.700 -0.097 0.000 2.592 47 S HA 0.274 4.744 4.470 0.000 0.000 0.271 47 S C 1.324 175.868 174.600 -0.093 0.000 1.326 47 S CA -0.009 58.153 58.200 -0.063 0.000 1.024 47 S CB 1.589 64.754 63.200 -0.058 0.000 0.921 47 S HN 0.856 nan 8.310 nan 0.000 0.527 48 G N 1.318 110.133 108.800 0.026 0.000 2.450 48 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 48 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 48 G C 1.126 176.070 174.900 0.073 0.000 1.130 48 G CA 0.679 45.861 45.100 0.138 0.000 0.760 48 G HN 0.729 nan 8.290 nan 0.000 0.557 49 L N 0.562 121.773 121.223 -0.020 0.000 2.465 49 L HA 0.076 4.416 4.340 0.000 0.000 0.224 49 L C 2.455 179.261 176.870 -0.106 0.000 1.145 49 L CA -0.288 54.535 54.840 -0.027 0.000 0.834 49 L CB -0.211 41.835 42.059 -0.023 0.000 0.944 49 L HN 0.097 nan 8.230 nan 0.000 0.451 50 I N -0.458 119.949 120.570 -0.272 0.000 2.226 50 I HA -0.294 3.876 4.170 0.000 0.000 0.245 50 I C 2.531 178.451 176.117 -0.330 0.000 1.100 50 I CA 1.796 62.883 61.300 -0.355 0.000 1.374 50 I CB -0.928 36.759 38.000 -0.521 0.000 1.057 50 I HN 0.218 nan 8.210 nan 0.000 0.413 51 Y N 1.333 121.631 120.300 -0.004 0.000 2.114 51 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 51 Y C 2.642 178.541 175.900 -0.002 0.000 1.165 51 Y CA 1.215 59.313 58.100 -0.004 0.000 1.148 51 Y CB -0.866 37.592 38.460 -0.003 0.000 0.972 51 Y HN 0.198 nan 8.280 nan 0.000 0.504 52 E N -0.055 120.216 120.200 0.119 0.000 2.152 52 E HA -0.171 4.179 4.350 0.000 0.000 0.192 52 E C 2.105 178.724 176.600 0.031 0.000 0.983 52 E CA 1.012 57.455 56.400 0.071 0.000 0.818 52 E CB -0.127 29.608 29.700 0.059 0.000 0.758 52 E HN 0.479 nan 8.360 nan 0.000 0.467 53 E N 0.449 120.649 120.200 0.001 0.000 2.072 53 E HA -0.105 4.245 4.350 0.000 0.000 0.191 53 E C 1.906 178.501 176.600 -0.008 0.000 0.985 53 E CA 1.642 58.034 56.400 -0.013 0.000 0.801 53 E CB -0.178 29.498 29.700 -0.040 0.000 0.750 53 E HN 0.073 nan 8.360 nan 0.000 0.452 54 T N 0.458 115.003 114.554 -0.015 0.000 2.708 54 T HA -0.102 4.248 4.350 0.000 0.000 0.266 54 T C 1.810 176.521 174.700 0.018 0.000 1.037 54 T CA 1.356 63.452 62.100 -0.006 0.000 1.146 54 T CB -0.201 68.663 68.868 -0.006 0.000 0.865 54 T HN 0.175 nan 8.240 nan 0.000 0.435 55 R N 0.523 121.046 120.500 0.037 0.000 2.091 55 R HA -0.056 4.284 4.340 0.000 0.000 0.238 55 R C 2.888 179.210 176.300 0.037 0.000 1.136 55 R CA 1.416 57.541 56.100 0.041 0.000 0.959 55 R CB -0.791 29.538 30.300 0.048 0.000 0.856 55 R HN 0.450 nan 8.270 nan 0.000 0.437 56 G N 0.386 109.205 108.800 0.031 0.000 2.422 56 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 56 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 56 G C 1.472 176.395 174.900 0.038 0.000 1.146 56 G CA 0.541 45.659 45.100 0.031 0.000 0.769 56 G HN 0.128 nan 8.290 nan 0.000 0.547 57 V N 0.607 120.541 119.914 0.034 0.000 2.358 57 V HA -0.093 4.027 4.120 0.000 0.000 0.246 57 V C 2.642 178.782 176.094 0.077 0.000 1.047 57 V CA 1.531 63.858 62.300 0.045 0.000 1.035 57 V CB -0.307 31.527 31.823 0.018 0.000 0.658 57 V HN 0.362 nan 8.190 nan 0.000 0.452 58 L N 0.506 121.762 121.223 0.056 0.000 2.083 58 L HA -0.149 4.191 4.340 0.000 0.000 0.209 58 L C 2.364 179.312 176.870 0.129 0.000 1.083 58 L CA 2.121 57.010 54.840 0.080 0.000 0.752 58 L CB -0.844 41.238 42.059 0.038 0.000 0.899 58 L HN 0.258 nan 8.230 nan 0.000 0.433 59 K N -1.087 119.364 120.400 0.085 0.000 2.057 59 K HA -0.138 4.182 4.320 0.000 0.000 0.207 59 K C 1.898 178.544 176.600 0.076 0.000 1.049 59 K CA 1.802 58.132 56.287 0.072 0.000 0.931 59 K CB -0.105 32.423 32.500 0.047 0.000 0.714 59 K HN 0.294 nan 8.250 nan 0.000 0.440 60 V N 1.029 120.992 119.914 0.081 0.000 2.343 60 V HA -0.222 3.898 4.120 0.000 0.000 0.247 60 V C 2.018 178.160 176.094 0.081 0.000 1.051 60 V CA 1.833 64.173 62.300 0.066 0.000 1.036 60 V CB -0.568 31.293 31.823 0.063 0.000 0.654 60 V HN 0.337 nan 8.190 nan 0.000 0.451 61 F N 0.346 120.295 119.950 -0.001 0.000 2.095 61 F HA -0.201 4.326 4.527 0.000 0.000 0.298 61 F C 2.058 177.857 175.800 -0.001 0.000 1.104 61 F CA 1.812 59.811 58.000 -0.002 0.000 1.232 61 F CB -0.194 38.804 39.000 -0.003 0.000 0.987 61 F HN 0.022 nan 8.300 nan 0.000 0.475 62 L N -0.023 121.287 121.223 0.145 0.000 2.056 62 L HA -0.190 4.150 4.340 0.000 0.000 0.207 62 L C 2.385 179.228 176.870 -0.044 0.000 1.078 62 L CA 1.587 56.453 54.840 0.043 0.000 0.749 62 L CB -0.825 41.297 42.059 0.105 0.000 0.901 62 L HN 0.174 nan 8.230 nan 0.000 0.433 63 E N 0.158 120.345 120.200 -0.022 0.000 2.070 63 E HA -0.231 4.119 4.350 0.000 0.000 0.197 63 E C 1.940 178.496 176.600 -0.073 0.000 1.004 63 E CA 1.406 57.785 56.400 -0.034 0.000 0.805 63 E CB -0.201 29.489 29.700 -0.016 0.000 0.744 63 E HN 0.474 nan 8.360 nan 0.000 0.451 64 N N 0.433 119.065 118.700 -0.113 0.000 2.120 64 N HA -0.126 4.614 4.740 0.000 0.000 0.188 64 N C 1.972 177.378 175.510 -0.173 0.000 1.024 64 N CA 1.007 53.972 53.050 -0.143 0.000 0.852 64 N CB -0.327 38.059 38.487 -0.168 0.000 1.003 64 N HN 0.028 nan 8.380 nan 0.000 0.424 65 V N 1.529 121.287 119.914 -0.261 0.000 2.379 65 V HA -0.071 4.049 4.120 0.000 0.000 0.245 65 V C 2.275 178.311 176.094 -0.096 0.000 1.044 65 V CA 0.946 63.115 62.300 -0.218 0.000 1.036 65 V CB -0.319 31.303 31.823 -0.335 0.000 0.664 65 V HN 0.194 nan 8.190 nan 0.000 0.453 66 I N -0.111 120.411 120.570 -0.080 0.000 2.252 66 I HA -0.233 3.937 4.170 0.000 0.000 0.245 66 I C 2.751 178.854 176.117 -0.024 0.000 1.102 66 I CA 1.571 62.852 61.300 -0.033 0.000 1.385 66 I CB -0.432 37.555 38.000 -0.022 0.000 1.064 66 I HN 0.236 nan 8.210 nan 0.000 0.414 67 R N 1.129 121.604 120.500 -0.042 0.000 2.083 67 R HA -0.232 4.109 4.340 0.000 0.000 0.237 67 R C 1.834 178.103 176.300 -0.051 0.000 1.137 67 R CA 2.341 58.416 56.100 -0.043 0.000 0.951 67 R CB -0.187 30.081 30.300 -0.053 0.000 0.851 67 R HN 0.260 nan 8.270 nan 0.000 0.434 68 D N -0.044 120.323 120.400 -0.056 0.000 2.117 68 D HA -0.084 4.556 4.640 0.000 0.000 0.198 68 D C 1.732 178.045 176.300 0.022 0.000 0.982 68 D CA 1.495 55.450 54.000 -0.074 0.000 0.828 68 D CB -0.245 40.535 40.800 -0.034 0.000 0.967 68 D HN 0.402 nan 8.370 nan 0.000 0.464 69 A N 0.330 123.209 122.820 0.099 0.000 1.877 69 A HA -0.156 4.164 4.320 0.000 0.000 0.216 69 A C 2.452 180.124 177.584 0.147 0.000 1.186 69 A CA 1.344 53.490 52.037 0.182 0.000 0.620 69 A CB -0.825 18.226 19.000 0.086 0.000 0.822 69 A HN 0.155 nan 8.150 nan 0.000 0.443 70 V N -0.238 119.714 119.914 0.063 0.000 2.407 70 V HA -0.209 3.911 4.120 0.000 0.000 0.248 70 V C 2.693 178.812 176.094 0.041 0.000 1.055 70 V CA 2.377 64.705 62.300 0.048 0.000 1.049 70 V CB -1.158 30.676 31.823 0.018 0.000 0.662 70 V HN 0.616 nan 8.190 nan 0.000 0.455 71 T N -1.091 113.454 114.554 -0.015 0.000 2.788 71 T HA -0.189 4.161 4.350 0.000 0.000 0.268 71 T C 1.702 176.384 174.700 -0.029 0.000 1.044 71 T CA 1.647 63.704 62.100 -0.072 0.000 1.139 71 T CB -0.336 68.419 68.868 -0.189 0.000 0.867 71 T HN 0.537 nan 8.240 nan 0.000 0.454 72 Y N 1.329 121.670 120.300 0.068 0.000 2.263 72 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 72 Y C 2.989 178.963 175.900 0.123 0.000 1.130 72 Y CA 0.831 58.995 58.100 0.105 0.000 1.179 72 Y CB -0.499 38.037 38.460 0.126 0.000 0.998 72 Y HN 0.160 nan 8.280 nan 0.000 0.532 73 T N -0.084 114.612 114.554 0.237 0.000 2.622 73 T HA -0.207 4.143 4.350 0.000 0.000 0.266 73 T C 1.589 176.357 174.700 0.114 0.000 1.047 73 T CA 1.757 63.947 62.100 0.149 0.000 1.159 73 T CB -0.325 68.601 68.868 0.097 0.000 0.863 73 T HN 0.396 nan 8.240 nan 0.000 0.422 74 E N 0.068 120.323 120.200 0.091 0.000 2.085 74 E HA -0.230 4.120 4.350 0.000 0.000 0.194 74 E C 2.154 178.790 176.600 0.060 0.000 0.994 74 E CA 1.397 57.832 56.400 0.058 0.000 0.801 74 E CB -0.275 29.451 29.700 0.043 0.000 0.743 74 E HN 0.580 nan 8.360 nan 0.000 0.453 75 H N 0.386 119.481 119.070 0.041 0.000 2.422 75 H HA -0.032 4.524 4.556 0.000 0.000 0.298 75 H C 1.545 176.906 175.328 0.055 0.000 1.098 75 H CA 1.624 57.698 56.048 0.043 0.000 1.315 75 H CB 0.022 29.819 29.762 0.057 0.000 1.382 75 H HN 0.130 nan 8.280 nan 0.000 0.523 76 A N 0.072 122.923 122.820 0.050 0.000 2.278 76 A HA 0.130 4.450 4.320 0.000 0.000 0.212 76 A C 0.603 178.175 177.584 -0.021 0.000 1.213 76 A CA 0.326 52.370 52.037 0.012 0.000 0.840 76 A CB -0.276 18.786 19.000 0.104 0.000 0.866 76 A HN 0.535 nan 8.150 nan 0.000 0.489 77 K N -0.683 119.696 120.400 -0.036 0.000 3.071 77 K HA -0.186 4.134 4.320 0.000 0.000 0.265 77 K C -0.128 176.472 176.600 -0.000 0.000 1.060 77 K CA 0.873 57.144 56.287 -0.026 0.000 0.767 77 K CB -1.271 31.203 32.500 -0.045 0.000 1.241 77 K HN 0.645 nan 8.250 nan 0.000 0.486 78 R N 0.128 120.639 120.500 0.019 0.000 2.856 78 R HA 0.375 4.715 4.340 0.000 0.000 0.258 78 R C 0.719 177.033 176.300 0.023 0.000 1.066 78 R CA -0.840 55.274 56.100 0.024 0.000 1.045 78 R CB 0.819 31.141 30.300 0.037 0.000 1.178 78 R HN 0.026 nan 8.270 nan 0.000 0.499 79 K N 0.013 120.426 120.400 0.021 0.000 2.438 79 K HA 0.177 4.497 4.320 0.000 0.000 0.206 79 K C -0.607 176.006 176.600 0.020 0.000 1.081 79 K CA 0.222 56.520 56.287 0.018 0.000 1.053 79 K CB 1.517 34.025 32.500 0.013 0.000 0.908 79 K HN 0.440 nan 8.250 nan 0.000 0.556 80 T N 1.341 115.910 114.554 0.024 0.000 2.809 80 T HA 0.251 4.601 4.350 0.000 0.000 0.284 80 T C -0.216 174.502 174.700 0.030 0.000 0.992 80 T CA -0.553 61.560 62.100 0.023 0.000 0.957 80 T CB 2.374 71.254 68.868 0.020 0.000 0.942 80 T HN -0.247 nan 8.240 nan 0.000 0.439 81 V N 5.016 124.946 119.914 0.027 0.000 2.439 81 V HA 0.270 4.390 4.120 0.000 0.000 0.271 81 V C 1.232 177.336 176.094 0.017 0.000 1.040 81 V CA -0.441 61.877 62.300 0.030 0.000 1.002 81 V CB 0.107 31.943 31.823 0.023 0.000 1.000 81 V HN 1.097 nan 8.190 nan 0.000 0.477 82 T N 2.554 117.118 114.554 0.017 0.000 2.902 82 T HA 0.568 4.918 4.350 0.000 0.000 0.280 82 T C 1.348 176.027 174.700 -0.036 0.000 0.992 82 T CA -0.067 62.032 62.100 -0.003 0.000 1.015 82 T CB 1.738 70.605 68.868 -0.002 0.000 1.044 82 T HN 0.635 nan 8.240 nan 0.000 0.520 83 A N 1.203 123.999 122.820 -0.039 0.000 1.933 83 A HA -0.025 4.295 4.320 0.000 0.000 0.218 83 A C 2.350 179.850 177.584 -0.140 0.000 1.175 83 A CA 1.246 53.243 52.037 -0.067 0.000 0.628 83 A CB -0.876 18.140 19.000 0.028 0.000 0.814 83 A HN 0.763 nan 8.150 nan 0.000 0.444 84 M N 0.180 119.667 119.600 -0.189 0.000 2.159 84 M HA -0.121 4.359 4.480 0.000 0.000 0.263 84 M C 1.406 177.398 176.300 -0.512 0.000 1.063 84 M CA 1.287 56.311 55.300 -0.460 0.000 1.110 84 M CB -1.477 30.859 32.600 -0.440 0.000 1.374 84 M HN 0.374 nan 8.290 nan 0.000 0.411 85 D N -0.013 120.279 120.400 -0.181 0.000 2.123 85 D HA -0.115 4.525 4.640 0.000 0.000 0.196 85 D C 2.241 178.536 176.300 -0.009 0.000 0.992 85 D CA 1.159 55.148 54.000 -0.018 0.000 0.833 85 D CB -0.225 40.632 40.800 0.096 0.000 0.954 85 D HN 0.184 nan 8.370 nan 0.000 0.455 86 V N 0.773 120.650 119.914 -0.061 0.000 2.307 86 V HA -0.186 3.934 4.120 0.000 0.000 0.245 86 V C 2.707 178.760 176.094 -0.069 0.000 1.045 86 V CA 0.925 63.193 62.300 -0.053 0.000 1.024 86 V CB -0.435 31.328 31.823 -0.101 0.000 0.651 86 V HN 0.042 nan 8.190 nan 0.000 0.449 87 V N -0.883 118.938 119.914 -0.154 0.000 2.332 87 V HA -0.309 3.811 4.120 0.000 0.000 0.248 87 V C 2.157 178.215 176.094 -0.061 0.000 1.055 87 V CA 2.234 64.454 62.300 -0.133 0.000 1.038 87 V CB -0.777 30.916 31.823 -0.218 0.000 0.651 87 V HN 0.569 nan 8.190 nan 0.000 0.450 88 Y N -0.023 120.212 120.300 -0.107 0.000 2.242 88 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 88 Y C 2.542 178.449 175.900 0.010 0.000 1.137 88 Y CA 0.709 58.699 58.100 -0.184 0.000 1.181 88 Y CB -0.341 37.727 38.460 -0.653 0.000 0.989 88 Y HN 0.256 nan 8.280 nan 0.000 0.527 89 A N 0.202 123.173 122.820 0.252 0.000 1.930 89 A HA -0.128 4.192 4.320 0.000 0.000 0.217 89 A C 2.132 179.783 177.584 0.112 0.000 1.175 89 A CA 1.204 53.401 52.037 0.267 0.000 0.627 89 A CB -0.919 18.198 19.000 0.196 0.000 0.815 89 A HN 0.459 nan 8.150 nan 0.000 0.443 90 L N -0.801 120.461 121.223 0.065 0.000 2.093 90 L HA -0.157 4.183 4.340 0.000 0.000 0.208 90 L C 2.578 179.487 176.870 0.065 0.000 1.085 90 L CA 1.802 56.664 54.840 0.038 0.000 0.755 90 L CB -0.332 41.752 42.059 0.042 0.000 0.904 90 L HN 0.452 nan 8.230 nan 0.000 0.435 91 K N 0.980 121.439 120.400 0.097 0.000 2.057 91 K HA -0.198 4.122 4.320 0.000 0.000 0.207 91 K C 2.263 178.917 176.600 0.090 0.000 1.049 91 K CA 1.413 57.762 56.287 0.104 0.000 0.931 91 K CB -0.006 32.579 32.500 0.141 0.000 0.714 91 K HN 0.292 nan 8.250 nan 0.000 0.440 92 R N -0.407 120.158 120.500 0.108 0.000 2.236 92 R HA -0.009 4.331 4.340 0.000 0.000 0.208 92 R C 1.279 177.606 176.300 0.045 0.000 1.036 92 R CA 0.726 56.876 56.100 0.083 0.000 1.001 92 R CB 0.002 30.372 30.300 0.115 0.000 0.896 92 R HN 0.169 nan 8.270 nan 0.000 0.464 93 Q N 0.597 120.416 119.800 0.032 0.000 2.403 93 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 93 Q C 0.704 176.717 176.000 0.020 0.000 0.932 93 Q CA 0.822 56.624 55.803 -0.001 0.000 0.945 93 Q CB 1.060 29.763 28.738 -0.058 0.000 1.045 93 Q HN 0.711 nan 8.270 nan 0.000 0.511 94 G N 1.991 110.813 108.800 0.036 0.000 2.147 94 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 94 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 94 G C 0.220 175.149 174.900 0.048 0.000 1.005 94 G CA -0.044 45.080 45.100 0.040 0.000 0.713 94 G HN 0.144 nan 8.290 nan 0.000 0.515 95 R N 0.955 121.490 120.500 0.060 0.000 3.135 95 R HA 0.246 4.586 4.340 0.000 0.000 0.343 95 R C 0.445 176.780 176.300 0.059 0.000 1.227 95 R CA -0.166 55.981 56.100 0.078 0.000 1.227 95 R CB -0.387 30.002 30.300 0.148 0.000 1.436 95 R HN 0.283 nan 8.270 nan 0.000 0.595 96 T N 2.016 116.591 114.554 0.035 0.000 2.819 96 T HA -0.062 4.288 4.350 0.000 0.000 0.282 96 T C 0.218 174.920 174.700 0.003 0.000 1.013 96 T CA 0.558 62.679 62.100 0.035 0.000 1.159 96 T CB 0.229 69.105 68.868 0.013 0.000 1.007 96 T HN 0.151 nan 8.240 nan 0.000 0.514 97 L N 5.608 126.884 121.223 0.089 0.000 2.325 97 L HA 0.522 4.862 4.340 0.000 0.000 0.281 97 L C -1.342 175.715 176.870 0.313 0.000 1.004 97 L CA -0.743 54.176 54.840 0.133 0.000 0.823 97 L CB 0.817 42.955 42.059 0.132 0.000 1.236 97 L HN 0.441 nan 8.230 nan 0.000 0.415 98 Y N 3.606 123.977 120.300 0.118 0.000 2.352 98 Y HA 0.633 5.183 4.550 0.000 0.000 0.326 98 Y C 1.283 177.234 175.900 0.086 0.000 1.166 98 Y CA -1.055 57.095 58.100 0.083 0.000 1.182 98 Y CB 1.836 40.320 38.460 0.040 0.000 1.216 98 Y HN 0.751 nan 8.280 nan 0.000 0.474 99 G N 1.180 110.057 108.800 0.129 0.000 2.168 99 G HA2 -0.239 3.721 3.960 0.000 0.000 0.197 99 G HA3 -0.239 3.721 3.960 0.000 0.000 0.197 99 G C -0.136 174.478 174.900 -0.476 0.000 0.997 99 G CA -0.282 44.717 45.100 -0.168 0.000 0.658 99 G HN 0.492 nan 8.290 nan 0.000 0.513 100 F N 0.969 120.922 119.950 0.005 0.000 2.811 100 F HA 0.533 5.060 4.527 0.000 0.000 0.342 100 F C 1.119 176.883 175.800 -0.059 0.000 1.203 100 F CA 0.419 58.404 58.000 -0.024 0.000 1.173 100 F CB 1.338 40.325 39.000 -0.022 0.000 1.094 100 F HN 0.938 nan 8.300 nan 0.000 0.510 101 G N -0.311 108.515 108.800 0.042 0.000 2.555 101 G HA2 0.425 4.385 3.960 0.000 0.000 0.686 101 G HA3 0.425 4.385 3.960 0.000 0.000 0.686 101 G C 0.007 174.890 174.900 -0.028 0.000 1.275 101 G CA -0.367 44.725 45.100 -0.012 0.000 0.871 101 G HN 1.071 nan 8.290 nan 0.000 0.603 102 G N 0.000 108.778 108.800 -0.037 0.000 0.000 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 102 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 102 G HN 0.000 nan 8.290 nan 0.000 0.000