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 3oeo_1_C DATA FIRST_RESID 53 DATA SEQUENCE KDLNLTDAQK QQIREIMKGQ RDQMKRPPLE ERRAMHDIIT SDTFDKVKAE DATA SEQUENCE AQIAKMEEQR KANMLAHMET QNKIYNILTP EQKKQFNANF E 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 53 K HA 0.000 nan 4.320 nan 0.000 0.191 53 K C 0.000 176.635 176.600 0.058 0.000 0.988 53 K CA 0.000 56.340 56.287 0.088 0.000 0.838 53 K CB 0.000 32.547 32.500 0.078 0.000 1.064 54 D N 2.820 123.254 120.400 0.058 0.000 2.908 54 D HA 0.084 4.728 4.640 0.005 0.000 0.361 54 D C 0.835 177.157 176.300 0.038 0.000 1.416 54 D CA -0.478 53.545 54.000 0.040 0.000 0.796 54 D CB -0.022 40.799 40.800 0.035 0.000 1.185 54 D HN 0.324 nan 8.370 nan 0.000 0.451 55 L N 0.266 121.514 121.223 0.042 0.000 2.556 55 L HA -0.098 4.245 4.340 0.005 0.000 0.230 55 L C 0.239 177.122 176.870 0.022 0.000 1.163 55 L CA 0.600 55.463 54.840 0.039 0.000 0.819 55 L CB -0.864 41.216 42.059 0.034 0.000 0.939 55 L HN 0.220 nan 8.230 nan 0.000 0.452 56 N N 0.377 119.087 118.700 0.016 0.000 2.783 56 N HA -0.145 4.598 4.740 0.005 0.000 0.247 56 N C -0.105 175.406 175.510 0.001 0.000 1.089 56 N CA 0.612 53.668 53.050 0.009 0.000 0.690 56 N CB -1.704 36.789 38.487 0.010 0.000 0.991 56 N HN 0.369 nan 8.380 nan 0.000 0.552 57 L N -1.542 119.680 121.223 -0.003 0.000 2.472 57 L HA 0.493 4.837 4.340 0.005 0.000 0.260 57 L C 1.554 178.418 176.870 -0.011 0.000 1.209 57 L CA -0.617 54.216 54.840 -0.012 0.000 0.817 57 L CB 0.250 42.297 42.059 -0.021 0.000 1.106 57 L HN 0.145 nan 8.230 nan 0.000 0.479 58 T N -2.795 111.750 114.554 -0.016 0.000 2.726 58 T HA 0.101 4.454 4.350 0.005 0.000 0.294 58 T C 0.643 175.336 174.700 -0.012 0.000 1.013 58 T CA 0.044 62.136 62.100 -0.013 0.000 0.996 58 T CB 0.675 69.533 68.868 -0.015 0.000 1.016 58 T HN 0.720 nan 8.240 nan 0.000 0.529 59 D N 0.718 121.113 120.400 -0.010 0.000 2.149 59 D HA -0.004 4.640 4.640 0.005 0.000 0.198 59 D C 2.304 178.597 176.300 -0.011 0.000 0.990 59 D CA 1.688 55.683 54.000 -0.009 0.000 0.839 59 D CB -0.715 40.081 40.800 -0.007 0.000 0.948 59 D HN 0.734 nan 8.370 nan 0.000 0.460 60 A N 0.575 123.387 122.820 -0.013 0.000 1.933 60 A HA -0.224 4.099 4.320 0.005 0.000 0.218 60 A C 2.036 179.609 177.584 -0.020 0.000 1.175 60 A CA 1.311 53.338 52.037 -0.016 0.000 0.628 60 A CB -0.375 18.615 19.000 -0.017 0.000 0.814 60 A HN 0.246 nan 8.150 nan 0.000 0.444 61 Q N -0.433 119.353 119.800 -0.023 0.000 1.994 61 Q HA -0.138 4.205 4.340 0.005 0.000 0.198 61 Q C 2.060 178.046 176.000 -0.025 0.000 0.976 61 Q CA 1.341 57.126 55.803 -0.030 0.000 0.828 61 Q CB -0.399 28.317 28.738 -0.037 0.000 0.894 61 Q HN 0.670 nan 8.270 nan 0.000 0.432 62 K N 0.748 121.137 120.400 -0.018 0.000 2.189 62 K HA -0.306 4.017 4.320 0.005 0.000 0.207 62 K C 2.180 178.773 176.600 -0.011 0.000 1.046 62 K CA 1.991 58.271 56.287 -0.012 0.000 0.928 62 K CB 0.073 32.569 32.500 -0.007 0.000 0.720 62 K HN 0.088 nan 8.250 nan 0.000 0.458 63 Q N 0.236 120.029 119.800 -0.012 0.000 2.165 63 Q HA -0.057 4.286 4.340 0.005 0.000 0.197 63 Q C 1.737 177.730 176.000 -0.012 0.000 0.952 63 Q CA 1.318 57.115 55.803 -0.010 0.000 0.848 63 Q CB 0.072 28.805 28.738 -0.009 0.000 0.931 63 Q HN 0.338 nan 8.270 nan 0.000 0.470 64 Q N -0.136 119.653 119.800 -0.017 0.000 2.167 64 Q HA -0.036 4.307 4.340 0.005 0.000 0.202 64 Q C 2.021 178.009 176.000 -0.021 0.000 0.970 64 Q CA 1.363 57.154 55.803 -0.020 0.000 0.855 64 Q CB -0.015 28.707 28.738 -0.026 0.000 0.911 64 Q HN 0.455 nan 8.270 nan 0.000 0.438 65 I N 0.190 120.746 120.570 -0.023 0.000 2.286 65 I HA -0.290 3.884 4.170 0.005 0.000 0.248 65 I C 2.582 178.692 176.117 -0.012 0.000 1.115 65 I CA 1.008 62.294 61.300 -0.023 0.000 1.392 65 I CB -0.175 37.810 38.000 -0.026 0.000 1.065 65 I HN 0.147 nan 8.210 nan 0.000 0.418 66 R N 1.188 121.683 120.500 -0.008 0.000 2.092 66 R HA -0.206 4.137 4.340 0.005 0.000 0.231 66 R C 2.062 178.361 176.300 -0.001 0.000 1.119 66 R CA 1.829 57.928 56.100 -0.002 0.000 0.970 66 R CB -0.046 30.253 30.300 -0.001 0.000 0.864 66 R HN 0.539 nan 8.270 nan 0.000 0.440 67 E N -0.542 119.656 120.200 -0.005 0.000 2.474 67 E HA -0.031 4.322 4.350 0.005 0.000 0.194 67 E C 1.624 178.221 176.600 -0.004 0.000 1.041 67 E CA 0.177 56.575 56.400 -0.003 0.000 0.874 67 E CB 0.079 29.776 29.700 -0.005 0.000 0.914 67 E HN 0.376 nan 8.360 nan 0.000 0.498 68 I N 0.660 121.225 120.570 -0.007 0.000 2.277 68 I HA -0.159 4.014 4.170 0.005 0.000 0.243 68 I C 2.553 178.669 176.117 -0.001 0.000 1.094 68 I CA 0.848 62.144 61.300 -0.008 0.000 1.393 68 I CB -0.056 37.934 38.000 -0.016 0.000 1.078 68 I HN 0.179 nan 8.210 nan 0.000 0.417 69 M N 0.113 119.715 119.600 0.002 0.000 2.067 69 M HA -0.236 4.247 4.480 0.005 0.000 0.260 69 M C 2.005 178.314 176.300 0.015 0.000 1.069 69 M CA 1.825 57.133 55.300 0.014 0.000 1.117 69 M CB -0.291 32.320 32.600 0.017 0.000 1.334 69 M HN -0.006 nan 8.290 nan 0.000 0.407 70 K N 0.004 120.410 120.400 0.010 0.000 2.555 70 K HA -0.019 4.304 4.320 0.005 0.000 0.193 70 K C 1.636 178.240 176.600 0.007 0.000 1.032 70 K CA 0.398 56.690 56.287 0.009 0.000 1.004 70 K CB -0.099 32.405 32.500 0.007 0.000 0.804 70 K HN 0.431 nan 8.250 nan 0.000 0.496 71 G N 0.332 109.135 108.800 0.006 0.000 2.408 71 G HA2 -0.169 3.794 3.960 0.005 0.000 0.213 71 G HA3 -0.169 3.794 3.960 0.005 0.000 0.213 71 G C 1.179 176.084 174.900 0.007 0.000 1.177 71 G CA 0.268 45.371 45.100 0.004 0.000 0.802 71 G HN 0.267 nan 8.290 nan 0.000 0.533 72 Q N -1.478 118.329 119.800 0.011 0.000 2.113 72 Q HA 0.270 4.613 4.340 0.005 0.000 0.225 72 Q C 2.074 178.088 176.000 0.022 0.000 0.786 72 Q CA -0.403 55.408 55.803 0.014 0.000 0.989 72 Q CB 0.999 29.744 28.738 0.012 0.000 1.174 72 Q HN 0.302 nan 8.270 nan 0.000 0.470 73 R N 0.987 121.502 120.500 0.026 0.000 2.189 73 R HA -0.068 4.275 4.340 0.005 0.000 0.218 73 R C -0.155 176.158 176.300 0.022 0.000 1.074 73 R CA 1.159 57.278 56.100 0.032 0.000 0.991 73 R CB 0.374 30.696 30.300 0.037 0.000 0.883 73 R HN 0.076 nan 8.270 nan 0.000 0.457 74 D N -0.309 120.101 120.400 0.017 0.000 2.690 74 D HA 0.008 4.651 4.640 0.005 0.000 0.236 74 D C 0.510 176.817 176.300 0.012 0.000 1.218 74 D CA 0.197 54.205 54.000 0.013 0.000 0.829 74 D CB 0.899 41.705 40.800 0.010 0.000 1.009 74 D HN 0.162 nan 8.370 nan 0.000 0.482 75 Q N 0.074 119.882 119.800 0.014 0.000 2.288 75 Q HA 0.201 4.544 4.340 0.005 0.000 0.256 75 Q C -0.006 176.002 176.000 0.014 0.000 0.835 75 Q CA 0.014 55.825 55.803 0.013 0.000 0.958 75 Q CB 0.579 29.325 28.738 0.013 0.000 1.125 75 Q HN 0.278 nan 8.270 nan 0.000 0.513 76 M N 1.123 120.733 119.600 0.017 0.000 2.088 76 M HA 0.486 4.970 4.480 0.005 0.000 0.346 76 M C -1.071 175.236 176.300 0.012 0.000 1.111 76 M CA -0.615 54.695 55.300 0.016 0.000 1.017 76 M CB 1.225 33.837 32.600 0.021 0.000 1.568 76 M HN -0.241 nan 8.290 nan 0.000 0.445 77 K N 3.497 123.902 120.400 0.010 0.000 2.379 77 K HA 0.319 4.642 4.320 0.005 0.000 0.284 77 K C 0.082 176.686 176.600 0.007 0.000 1.044 77 K CA -0.577 55.714 56.287 0.008 0.000 0.974 77 K CB 0.719 33.223 32.500 0.007 0.000 0.962 77 K HN 0.574 nan 8.250 nan 0.000 0.474 78 R N 2.365 122.869 120.500 0.007 0.000 2.652 78 R HA 0.228 4.572 4.340 0.005 0.000 0.272 78 R C -1.989 174.316 176.300 0.007 0.000 1.162 78 R CA -1.732 54.371 56.100 0.006 0.000 1.199 78 R CB -0.569 29.735 30.300 0.006 0.000 1.166 78 R HN 0.593 nan 8.270 nan 0.000 0.597 79 P HA 0.153 nan 4.420 nan 0.000 0.268 79 P C -2.462 174.846 177.300 0.012 0.000 1.205 79 P CA -0.850 62.257 63.100 0.011 0.000 0.771 79 P CB -0.246 31.463 31.700 0.014 0.000 0.858 80 P HA 0.176 nan 4.420 nan 0.000 0.300 80 P C 0.948 178.255 177.300 0.011 0.000 1.326 80 P CA -0.734 62.372 63.100 0.010 0.000 0.844 80 P CB 0.843 32.546 31.700 0.006 0.000 0.992 81 L N 2.019 123.250 121.223 0.013 0.000 1.987 81 L HA -0.266 4.077 4.340 0.005 0.000 0.230 81 L C 2.124 178.998 176.870 0.006 0.000 1.089 81 L CA 2.169 57.019 54.840 0.015 0.000 0.802 81 L CB -2.292 39.776 42.059 0.014 0.000 0.905 81 L HN 0.423 nan 8.230 nan 0.000 0.441 82 E N -0.598 119.600 120.200 -0.003 0.000 2.204 82 E HA -0.198 4.155 4.350 0.005 0.000 0.194 82 E C 2.080 178.667 176.600 -0.022 0.000 0.989 82 E CA 1.017 57.407 56.400 -0.016 0.000 0.824 82 E CB -0.009 29.683 29.700 -0.014 0.000 0.756 82 E HN 0.697 nan 8.360 nan 0.000 0.477 83 E N -0.113 120.081 120.200 -0.011 0.000 2.112 83 E HA -0.107 4.246 4.350 0.005 0.000 0.190 83 E C 2.209 178.806 176.600 -0.006 0.000 0.979 83 E CA 0.333 56.727 56.400 -0.009 0.000 0.814 83 E CB 0.039 29.738 29.700 -0.001 0.000 0.762 83 E HN 0.159 nan 8.360 nan 0.000 0.460 84 R N 0.892 121.396 120.500 0.007 0.000 2.055 84 R HA 0.011 4.354 4.340 0.005 0.000 0.228 84 R C 2.425 178.742 176.300 0.027 0.000 1.143 84 R CA 0.916 57.035 56.100 0.032 0.000 0.945 84 R CB -0.040 30.290 30.300 0.050 0.000 0.841 84 R HN -0.009 nan 8.270 nan 0.000 0.429 85 R N -0.075 120.424 120.500 -0.003 0.000 2.139 85 R HA -0.139 4.204 4.340 0.005 0.000 0.243 85 R C 2.121 178.165 176.300 -0.427 0.000 1.145 85 R CA 1.591 57.615 56.100 -0.128 0.000 0.976 85 R CB -0.234 30.035 30.300 -0.052 0.000 0.866 85 R HN 0.235 nan 8.270 nan 0.000 0.449 86 A N 0.307 123.000 122.820 -0.211 0.000 1.975 86 A HA -0.052 4.271 4.320 0.005 0.000 0.215 86 A C 2.054 179.555 177.584 -0.138 0.000 1.170 86 A CA 0.636 52.561 52.037 -0.186 0.000 0.656 86 A CB -0.256 18.686 19.000 -0.097 0.000 0.821 86 A HN 0.175 nan 8.150 nan 0.000 0.449 87 M N -0.457 119.101 119.600 -0.070 0.000 2.144 87 M HA -0.248 4.235 4.480 0.005 0.000 0.260 87 M C 1.997 178.327 176.300 0.051 0.000 1.067 87 M CA 2.191 57.495 55.300 0.008 0.000 1.095 87 M CB -0.300 32.324 32.600 0.041 0.000 1.365 87 M HN 0.884 nan 8.290 nan 0.000 0.406 88 H N -2.771 116.316 119.070 0.029 0.000 2.553 88 H HA 0.107 4.667 4.556 0.006 0.000 0.276 88 H C 1.258 176.605 175.328 0.032 0.000 0.979 88 H CA 0.638 56.705 56.048 0.030 0.000 1.268 88 H CB -0.379 29.395 29.762 0.021 0.000 1.450 88 H HN 0.177 nan 8.280 nan 0.000 0.527 89 D N 0.511 120.680 120.400 -0.384 0.000 2.348 89 D HA -0.021 4.622 4.640 0.005 0.000 0.216 89 D C 1.728 178.002 176.300 -0.044 0.000 0.970 89 D CA 0.601 54.492 54.000 -0.182 0.000 0.889 89 D CB 0.136 40.778 40.800 -0.264 0.000 0.912 89 D HN 0.495 nan 8.370 nan 0.000 0.524 90 I N 0.025 120.583 120.570 -0.020 0.000 2.500 90 I HA -0.116 4.057 4.170 0.005 0.000 0.252 90 I C 2.083 178.264 176.117 0.108 0.000 1.142 90 I CA 0.479 61.794 61.300 0.025 0.000 1.451 90 I CB 0.211 38.226 38.000 0.025 0.000 1.093 90 I HN -0.064 nan 8.210 nan 0.000 0.430 91 I N 0.099 120.746 120.570 0.129 0.000 2.400 91 I HA -0.183 3.990 4.170 0.005 0.000 0.248 91 I C 2.402 178.594 176.117 0.125 0.000 1.109 91 I CA 1.451 62.842 61.300 0.152 0.000 1.425 91 I CB -0.449 37.631 38.000 0.134 0.000 1.094 91 I HN 0.256 nan 8.210 nan 0.000 0.425 92 T N -1.836 112.793 114.554 0.125 0.000 3.227 92 T HA 0.035 4.388 4.350 0.005 0.000 0.257 92 T C 0.899 175.644 174.700 0.075 0.000 1.162 92 T CA -0.070 62.091 62.100 0.101 0.000 1.051 92 T CB -0.344 68.599 68.868 0.125 0.000 0.953 92 T HN 0.096 nan 8.240 nan 0.000 0.535 93 S N 0.485 116.229 115.700 0.074 0.000 2.600 93 S HA 0.135 4.608 4.470 0.005 0.000 0.265 93 S C 0.967 175.601 174.600 0.057 0.000 1.325 93 S CA -0.645 57.586 58.200 0.052 0.000 1.002 93 S CB 0.468 63.691 63.200 0.038 0.000 0.921 93 S HN 0.398 nan 8.310 nan 0.000 0.554 94 D N 0.750 121.174 120.400 0.040 0.000 2.269 94 D HA 0.065 4.708 4.640 0.005 0.000 0.208 94 D C 0.370 176.699 176.300 0.048 0.000 0.963 94 D CA 0.985 55.007 54.000 0.038 0.000 0.864 94 D CB 0.181 40.995 40.800 0.024 0.000 0.936 94 D HN 0.384 nan 8.370 nan 0.000 0.505 95 T N -0.374 114.214 114.554 0.057 0.000 3.193 95 T HA 0.163 4.516 4.350 0.005 0.000 0.332 95 T C -1.549 173.209 174.700 0.097 0.000 1.208 95 T CA -0.736 61.409 62.100 0.076 0.000 1.080 95 T CB 0.677 69.571 68.868 0.044 0.000 1.180 95 T HN -0.138 nan 8.240 nan 0.000 0.469 96 F N 5.179 125.132 119.950 0.004 0.000 2.531 96 F HA 0.212 4.740 4.527 0.001 0.000 0.340 96 F C 0.728 176.528 175.800 0.001 0.000 1.247 96 F CA -0.833 57.169 58.000 0.004 0.000 1.027 96 F CB 0.008 39.011 39.000 0.004 0.000 1.241 96 F HN 0.447 nan 8.300 nan 0.000 0.622 97 D N 6.019 126.125 120.400 -0.490 0.000 2.357 97 D HA -0.045 4.599 4.640 0.005 0.000 0.265 97 D C 1.106 176.961 176.300 -0.742 0.000 1.334 97 D CA 0.295 54.022 54.000 -0.455 0.000 0.984 97 D CB 0.572 41.219 40.800 -0.256 0.000 1.077 97 D HN 0.723 nan 8.370 nan 0.000 0.514 98 K N 2.531 122.558 120.400 -0.622 0.000 1.965 98 K HA -0.131 4.192 4.320 0.005 0.000 0.214 98 K C 1.826 178.272 176.600 -0.257 0.000 1.046 98 K CA 0.969 56.966 56.287 -0.484 0.000 0.944 98 K CB -0.134 32.288 32.500 -0.130 0.000 0.726 98 K HN 0.264 nan 8.250 nan 0.000 0.441 99 V N 2.338 122.159 119.914 -0.156 0.000 2.252 99 V HA -0.372 3.751 4.120 0.005 0.000 0.255 99 V C 2.549 178.579 176.094 -0.106 0.000 1.071 99 V CA 2.434 64.676 62.300 -0.097 0.000 1.050 99 V CB -0.612 31.168 31.823 -0.073 0.000 0.654 99 V HN 0.501 nan 8.190 nan 0.000 0.448 100 K N -0.299 120.016 120.400 -0.142 0.000 2.074 100 K HA -0.263 4.060 4.320 0.005 0.000 0.209 100 K C 2.180 178.717 176.600 -0.104 0.000 1.048 100 K CA 1.792 58.008 56.287 -0.120 0.000 0.926 100 K CB -0.345 32.074 32.500 -0.135 0.000 0.713 100 K HN 0.483 nan 8.250 nan 0.000 0.444 101 A N 1.372 124.105 122.820 -0.145 0.000 1.858 101 A HA -0.217 4.106 4.320 0.005 0.000 0.216 101 A C 1.832 179.410 177.584 -0.009 0.000 1.190 101 A CA 1.922 53.923 52.037 -0.060 0.000 0.617 101 A CB -0.630 18.360 19.000 -0.018 0.000 0.827 101 A HN 0.494 nan 8.150 nan 0.000 0.443 102 E N -0.213 119.981 120.200 -0.011 0.000 2.147 102 E HA -0.208 4.146 4.350 0.005 0.000 0.199 102 E C 2.111 178.709 176.600 -0.004 0.000 1.005 102 E CA 1.357 57.760 56.400 0.004 0.000 0.810 102 E CB -0.321 29.379 29.700 0.000 0.000 0.736 102 E HN 0.651 nan 8.360 nan 0.000 0.460 103 A N 0.672 123.482 122.820 -0.017 0.000 1.968 103 A HA -0.210 4.113 4.320 0.005 0.000 0.217 103 A C 2.113 179.690 177.584 -0.012 0.000 1.169 103 A CA 1.472 53.499 52.037 -0.016 0.000 0.638 103 A CB -0.305 18.680 19.000 -0.025 0.000 0.812 103 A HN 0.174 nan 8.150 nan 0.000 0.446 104 Q N 0.661 120.454 119.800 -0.011 0.000 1.990 104 Q HA -0.098 4.245 4.340 0.005 0.000 0.200 104 Q C 1.693 177.695 176.000 0.004 0.000 0.980 104 Q CA 2.037 57.836 55.803 -0.005 0.000 0.832 104 Q CB -0.663 28.072 28.738 -0.005 0.000 0.897 104 Q HN 0.600 nan 8.270 nan 0.000 0.427 105 I N 0.851 121.428 120.570 0.012 0.000 2.182 105 I HA -0.404 3.769 4.170 0.005 0.000 0.248 105 I C 2.269 178.393 176.117 0.010 0.000 1.073 105 I CA 1.478 62.788 61.300 0.016 0.000 1.335 105 I CB -0.705 37.310 38.000 0.024 0.000 1.031 105 I HN 0.410 nan 8.210 nan 0.000 0.420 106 A N 0.372 123.196 122.820 0.006 0.000 1.840 106 A HA -0.220 4.103 4.320 0.005 0.000 0.214 106 A C 2.345 179.930 177.584 0.002 0.000 1.198 106 A CA 1.549 53.589 52.037 0.004 0.000 0.608 106 A CB -0.599 18.402 19.000 0.001 0.000 0.839 106 A HN 0.290 nan 8.150 nan 0.000 0.443 107 K N -1.254 119.145 120.400 -0.001 0.000 2.366 107 K HA -0.133 4.190 4.320 0.005 0.000 0.202 107 K C 1.657 178.257 176.600 0.001 0.000 1.045 107 K CA 1.537 57.823 56.287 -0.002 0.000 0.934 107 K CB -0.180 32.317 32.500 -0.005 0.000 0.746 107 K HN 0.573 nan 8.250 nan 0.000 0.470 108 M N -0.543 119.059 119.600 0.003 0.000 2.382 108 M HA -0.032 4.451 4.480 0.005 0.000 0.247 108 M C 1.537 177.840 176.300 0.005 0.000 1.104 108 M CA 0.316 55.619 55.300 0.005 0.000 1.030 108 M CB 0.380 32.984 32.600 0.007 0.000 1.424 108 M HN 0.123 nan 8.290 nan 0.000 0.486 109 E N 0.718 120.922 120.200 0.006 0.000 2.015 109 E HA -0.270 4.083 4.350 0.005 0.000 0.191 109 E C 1.584 178.188 176.600 0.006 0.000 0.991 109 E CA 1.609 58.013 56.400 0.006 0.000 0.802 109 E CB 0.092 29.796 29.700 0.007 0.000 0.759 109 E HN 0.412 nan 8.360 nan 0.000 0.447 110 E N 0.920 121.123 120.200 0.005 0.000 2.097 110 E HA -0.279 4.074 4.350 0.005 0.000 0.196 110 E C 2.117 178.721 176.600 0.006 0.000 1.000 110 E CA 2.391 58.794 56.400 0.005 0.000 0.804 110 E CB -0.245 29.457 29.700 0.004 0.000 0.740 110 E HN 0.443 nan 8.360 nan 0.000 0.454 111 Q N -0.103 119.700 119.800 0.005 0.000 2.124 111 Q HA -0.207 4.136 4.340 0.005 0.000 0.202 111 Q C 2.363 178.367 176.000 0.006 0.000 0.977 111 Q CA 1.531 57.338 55.803 0.006 0.000 0.850 111 Q CB -0.419 28.322 28.738 0.005 0.000 0.901 111 Q HN 0.176 nan 8.270 nan 0.000 0.429 112 R N 1.036 121.539 120.500 0.005 0.000 2.148 112 R HA -0.036 4.307 4.340 0.005 0.000 0.223 112 R C 1.879 178.183 176.300 0.007 0.000 1.088 112 R CA 0.961 57.064 56.100 0.004 0.000 0.985 112 R CB 0.145 30.447 30.300 0.003 0.000 0.880 112 R HN 0.224 nan 8.270 nan 0.000 0.451 113 K N -0.030 120.375 120.400 0.009 0.000 2.026 113 K HA -0.084 4.239 4.320 0.005 0.000 0.208 113 K C 1.926 178.535 176.600 0.016 0.000 1.048 113 K CA 1.468 57.763 56.287 0.012 0.000 0.929 113 K CB -0.117 32.389 32.500 0.010 0.000 0.713 113 K HN 0.172 nan 8.250 nan 0.000 0.439 114 A N 1.399 124.227 122.820 0.014 0.000 2.172 114 A HA -0.115 4.208 4.320 0.005 0.000 0.216 114 A C 1.375 178.973 177.584 0.024 0.000 1.154 114 A CA 1.212 53.259 52.037 0.017 0.000 0.701 114 A CB -0.496 18.512 19.000 0.013 0.000 0.789 114 A HN 0.392 nan 8.150 nan 0.000 0.465 115 N N -1.268 117.445 118.700 0.022 0.000 2.409 115 N HA 0.112 4.855 4.740 0.005 0.000 0.174 115 N C 1.604 177.140 175.510 0.042 0.000 1.037 115 N CA 0.599 53.664 53.050 0.025 0.000 0.898 115 N CB -0.050 38.441 38.487 0.006 0.000 1.010 115 N HN 0.407 nan 8.380 nan 0.000 0.445 116 M N 0.304 119.929 119.600 0.041 0.000 2.288 116 M HA -0.009 4.474 4.480 0.005 0.000 0.266 116 M C 1.933 178.296 176.300 0.105 0.000 1.072 116 M CA 0.893 56.237 55.300 0.073 0.000 1.132 116 M CB 0.102 32.728 32.600 0.044 0.000 1.386 116 M HN 0.114 nan 8.290 nan 0.000 0.432 117 L N 0.380 121.640 121.223 0.061 0.000 2.044 117 L HA -0.015 4.328 4.340 0.005 0.000 0.205 117 L C 2.535 179.430 176.870 0.042 0.000 1.075 117 L CA 1.858 56.723 54.840 0.041 0.000 0.747 117 L CB -0.639 41.434 42.059 0.024 0.000 0.903 117 L HN 0.196 nan 8.230 nan 0.000 0.435 118 A N -1.500 121.351 122.820 0.052 0.000 1.933 118 A HA -0.297 4.026 4.320 0.005 0.000 0.218 118 A C 2.217 179.841 177.584 0.066 0.000 1.175 118 A CA 1.736 53.801 52.037 0.047 0.000 0.628 118 A CB -1.014 18.013 19.000 0.045 0.000 0.814 118 A HN 0.703 nan 8.150 nan 0.000 0.444 119 H N -0.091 118.978 119.070 -0.002 0.000 2.289 119 H HA -0.137 4.422 4.556 0.004 0.000 0.296 119 H C 1.893 177.217 175.328 -0.006 0.000 1.091 119 H CA 2.553 58.600 56.048 -0.002 0.000 1.274 119 H CB -0.346 29.416 29.762 0.001 0.000 1.364 119 H HN 0.444 nan 8.280 nan 0.000 0.490 120 M N -0.242 119.294 119.600 -0.106 0.000 2.175 120 M HA -0.111 4.373 4.480 0.005 0.000 0.264 120 M C 2.419 178.647 176.300 -0.121 0.000 1.063 120 M CA 1.752 56.953 55.300 -0.165 0.000 1.119 120 M CB -0.119 32.444 32.600 -0.061 0.000 1.377 120 M HN 0.405 nan 8.290 nan 0.000 0.415 121 E N -0.024 120.138 120.200 -0.063 0.000 2.077 121 E HA -0.188 4.165 4.350 0.005 0.000 0.193 121 E C 1.980 178.551 176.600 -0.048 0.000 0.989 121 E CA 1.869 58.244 56.400 -0.041 0.000 0.800 121 E CB 0.113 29.803 29.700 -0.016 0.000 0.746 121 E HN 0.606 nan 8.360 nan 0.000 0.452 122 T N -1.879 112.640 114.554 -0.059 0.000 2.896 122 T HA -0.074 4.279 4.350 0.005 0.000 0.263 122 T C 1.827 176.477 174.700 -0.084 0.000 1.050 122 T CA 0.626 62.695 62.100 -0.052 0.000 1.140 122 T CB -0.113 68.739 68.868 -0.026 0.000 0.877 122 T HN 0.094 nan 8.240 nan 0.000 0.457 123 Q N 0.900 120.606 119.800 -0.156 0.000 2.226 123 Q HA -0.099 4.244 4.340 0.005 0.000 0.204 123 Q C 2.230 178.170 176.000 -0.100 0.000 0.975 123 Q CA 1.544 57.244 55.803 -0.172 0.000 0.866 123 Q CB -0.263 28.300 28.738 -0.291 0.000 0.915 123 Q HN 0.726 nan 8.270 nan 0.000 0.440 124 N N 0.684 119.340 118.700 -0.073 0.000 2.173 124 N HA -0.113 4.630 4.740 0.005 0.000 0.184 124 N C 1.527 177.061 175.510 0.040 0.000 1.025 124 N CA 0.924 53.972 53.050 -0.004 0.000 0.852 124 N CB 0.201 38.674 38.487 -0.023 0.000 0.998 124 N HN -0.017 nan 8.380 nan 0.000 0.427 125 K N 0.106 120.504 120.400 -0.003 0.000 2.103 125 K HA -0.096 4.227 4.320 0.005 0.000 0.207 125 K C 1.926 178.513 176.600 -0.021 0.000 1.048 125 K CA 1.143 57.425 56.287 -0.007 0.000 0.930 125 K CB -0.184 32.306 32.500 -0.016 0.000 0.716 125 K HN 0.341 nan 8.250 nan 0.000 0.444 126 I N -0.109 120.440 120.570 -0.035 0.000 2.163 126 I HA -0.314 3.859 4.170 0.005 0.000 0.240 126 I C 2.354 178.425 176.117 -0.076 0.000 1.081 126 I CA 1.255 62.517 61.300 -0.063 0.000 1.353 126 I CB -0.356 37.595 38.000 -0.082 0.000 1.054 126 I HN 0.126 nan 8.210 nan 0.000 0.407 127 Y N 2.049 122.232 120.300 -0.195 0.000 2.081 127 Y HA -0.338 4.217 4.550 0.007 0.000 0.280 127 Y C 2.145 177.973 175.900 -0.121 0.000 1.163 127 Y CA 2.122 60.094 58.100 -0.214 0.000 1.135 127 Y CB -0.545 37.803 38.460 -0.187 0.000 0.970 127 Y HN 0.190 nan 8.280 nan 0.000 0.498 128 N N 0.040 118.727 118.700 -0.022 0.000 2.635 128 N HA -0.134 4.609 4.740 0.005 0.000 0.191 128 N C 1.152 176.588 175.510 -0.122 0.000 1.155 128 N CA 0.730 53.733 53.050 -0.078 0.000 0.927 128 N CB -0.144 38.355 38.487 0.021 0.000 0.976 128 N HN 0.410 nan 8.380 nan 0.000 0.448 129 I N 0.315 120.803 120.570 -0.136 0.000 4.018 129 I HA 0.070 4.244 4.170 0.005 0.000 0.337 129 I C -0.209 175.824 176.117 -0.140 0.000 1.327 129 I CA -0.061 61.171 61.300 -0.112 0.000 1.100 129 I CB 0.468 38.421 38.000 -0.077 0.000 1.025 129 I HN -0.037 nan 8.210 nan 0.000 0.396 130 L N -0.150 120.941 121.223 -0.219 0.000 2.488 130 L HA 0.413 4.756 4.340 0.005 0.000 0.249 130 L C 0.683 177.437 176.870 -0.194 0.000 1.151 130 L CA 0.074 54.784 54.840 -0.217 0.000 0.806 130 L CB 0.868 42.746 42.059 -0.301 0.000 1.261 130 L HN 0.120 nan 8.230 nan 0.000 0.484 131 T N -3.465 111.003 114.554 -0.143 0.000 2.930 131 T HA 0.487 4.840 4.350 0.005 0.000 0.290 131 T C -2.176 172.474 174.700 -0.083 0.000 1.052 131 T CA -1.817 60.222 62.100 -0.103 0.000 1.017 131 T CB 1.534 70.364 68.868 -0.063 0.000 1.137 131 T HN 0.316 nan 8.240 nan 0.000 0.511 132 P HA -0.314 nan 4.420 nan 0.000 0.224 132 P C 1.568 178.868 177.300 -0.000 0.000 1.153 132 P CA 1.887 64.973 63.100 -0.022 0.000 0.947 132 P CB 0.056 31.748 31.700 -0.012 0.000 0.790 133 E N 0.432 120.632 120.200 -0.000 0.000 2.072 133 E HA -0.199 4.154 4.350 0.005 0.000 0.190 133 E C 2.029 178.647 176.600 0.030 0.000 0.982 133 E CA 1.106 57.515 56.400 0.016 0.000 0.803 133 E CB -1.137 28.569 29.700 0.011 0.000 0.755 133 E HN 0.521 nan 8.360 nan 0.000 0.453 134 Q N 1.277 121.087 119.800 0.016 0.000 2.224 134 Q HA -0.022 4.322 4.340 0.005 0.000 0.203 134 Q C 1.970 178.020 176.000 0.083 0.000 0.970 134 Q CA 0.955 56.779 55.803 0.036 0.000 0.865 134 Q CB -0.357 28.381 28.738 0.000 0.000 0.922 134 Q HN 0.174 nan 8.270 nan 0.000 0.445 135 K N 1.034 121.464 120.400 0.050 0.000 2.211 135 K HA -0.070 4.253 4.320 0.005 0.000 0.203 135 K C 2.015 178.755 176.600 0.232 0.000 1.050 135 K CA 0.908 57.279 56.287 0.140 0.000 0.945 135 K CB 0.007 32.504 32.500 -0.005 0.000 0.732 135 K HN 0.138 nan 8.250 nan 0.000 0.451 136 K N 1.294 121.775 120.400 0.134 0.000 2.296 136 K HA -0.123 4.200 4.320 0.005 0.000 0.200 136 K C 1.941 178.600 176.600 0.099 0.000 1.048 136 K CA 1.019 57.369 56.287 0.105 0.000 0.966 136 K CB 0.321 32.860 32.500 0.065 0.000 0.754 136 K HN 0.256 nan 8.250 nan 0.000 0.466 137 Q N -0.916 118.957 119.800 0.123 0.000 2.373 137 Q HA -0.051 4.292 4.340 0.005 0.000 0.210 137 Q C 1.917 178.005 176.000 0.147 0.000 0.913 137 Q CA 0.210 56.077 55.803 0.107 0.000 0.911 137 Q CB -0.383 28.409 28.738 0.089 0.000 1.040 137 Q HN 0.242 nan 8.270 nan 0.000 0.521 138 F N 3.043 123.041 119.950 0.079 0.000 2.146 138 F HA -0.056 4.473 4.527 0.004 0.000 0.298 138 F C 1.345 177.216 175.800 0.118 0.000 1.096 138 F CA 1.673 59.735 58.000 0.103 0.000 1.275 138 F CB -0.241 38.833 39.000 0.122 0.000 1.008 138 F HN -0.035 nan 8.300 nan 0.000 0.480 139 N N 0.663 119.202 118.700 -0.270 0.000 2.188 139 N HA -0.070 4.673 4.740 0.005 0.000 0.184 139 N C 1.883 177.294 175.510 -0.166 0.000 1.018 139 N CA 1.460 54.303 53.050 -0.344 0.000 0.858 139 N CB -0.519 37.925 38.487 -0.073 0.000 0.989 139 N HN 0.433 nan 8.380 nan 0.000 0.426 140 A N 0.304 123.088 122.820 -0.059 0.000 2.119 140 A HA -0.035 4.288 4.320 0.005 0.000 0.217 140 A C 1.867 179.439 177.584 -0.020 0.000 1.153 140 A CA 0.834 52.858 52.037 -0.021 0.000 0.692 140 A CB -0.264 18.741 19.000 0.008 0.000 0.799 140 A HN 0.212 nan 8.150 nan 0.000 0.458 141 N N -0.588 118.096 118.700 -0.026 0.000 2.039 141 N HA -0.115 4.628 4.740 0.005 0.000 0.193 141 N C 1.325 176.830 175.510 -0.008 0.000 1.044 141 N CA 1.399 54.450 53.050 0.000 0.000 0.847 141 N CB -0.508 38.009 38.487 0.050 0.000 1.030 141 N HN 0.494 nan 8.380 nan 0.000 0.422 142 F N 1.388 121.241 119.950 -0.162 0.000 2.546 142 F HA -0.005 4.526 4.527 0.005 0.000 0.298 142 F C 1.113 176.851 175.800 -0.103 0.000 1.120 142 F CA 0.648 58.569 58.000 -0.133 0.000 1.456 142 F CB 0.351 39.239 39.000 -0.187 0.000 1.088 142 F HN -0.081 nan 8.300 nan 0.000 0.572 143 E N 0.000 120.221 120.200 0.035 0.000 2.725 143 E HA 0.000 4.353 4.350 0.005 0.000 0.291 143 E CA 0.000 56.403 56.400 0.004 0.000 0.976 143 E CB 0.000 29.704 29.700 0.007 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440