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 3cc2_1_I DATA FIRST_RESID 66 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G C 0.000 174.898 174.900 -0.003 0.000 0.000 66 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 67 V N 4.911 124.822 119.914 -0.005 0.000 2.720 67 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 67 V C -1.222 174.867 176.094 -0.010 0.000 1.071 67 V CA -0.569 61.725 62.300 -0.010 0.000 1.199 67 V CB 0.391 32.204 31.823 -0.017 0.000 0.900 67 V HN 0.495 nan 8.190 nan 0.000 0.494 68 P HA 0.070 nan 4.420 nan 0.000 0.267 68 P C -2.368 174.927 177.300 -0.008 0.000 1.195 68 P CA -0.743 62.353 63.100 -0.007 0.000 0.773 68 P CB -0.414 31.282 31.700 -0.006 0.000 0.837 69 P HA -0.033 nan 4.420 nan 0.000 0.271 69 P C 0.885 178.182 177.300 -0.005 0.000 1.238 69 P CA 0.114 63.212 63.100 -0.004 0.000 0.794 69 P CB 0.185 31.885 31.700 -0.000 0.000 0.959 70 T N 0.889 115.440 114.554 -0.005 0.000 2.674 70 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 70 T C 1.950 176.650 174.700 -0.000 0.000 1.039 70 T CA 2.064 64.160 62.100 -0.005 0.000 1.150 70 T CB -0.968 67.897 68.868 -0.005 0.000 0.864 70 T HN 0.540 nan 8.240 nan 0.000 0.427 71 A N 1.455 124.277 122.820 0.003 0.000 2.042 71 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 71 A C 2.172 179.763 177.584 0.012 0.000 1.167 71 A CA 1.877 53.919 52.037 0.008 0.000 0.649 71 A CB -0.520 18.485 19.000 0.009 0.000 0.809 71 A HN 0.640 nan 8.150 nan 0.000 0.457 72 E N -0.584 119.621 120.200 0.009 0.000 2.075 72 E HA 0.075 4.425 4.350 -0.000 0.000 0.190 72 E C 1.816 178.422 176.600 0.010 0.000 0.969 72 E CA 0.450 56.856 56.400 0.010 0.000 0.815 72 E CB -0.218 29.486 29.700 0.006 0.000 0.776 72 E HN 0.570 nan 8.360 nan 0.000 0.457 73 L N 1.150 122.374 121.223 0.002 0.000 2.349 73 L HA -0.168 4.172 4.340 -0.000 0.000 0.220 73 L C 2.191 179.064 176.870 0.005 0.000 1.130 73 L CA 0.811 55.650 54.840 -0.001 0.000 0.791 73 L CB -0.328 41.724 42.059 -0.012 0.000 0.918 73 L HN 0.204 nan 8.230 nan 0.000 0.444 74 I N -0.512 120.064 120.570 0.011 0.000 2.339 74 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 74 I C 2.208 178.349 176.117 0.040 0.000 1.096 74 I CA 0.848 62.158 61.300 0.018 0.000 1.408 74 I CB -0.173 37.834 38.000 0.012 0.000 1.092 74 I HN 0.094 nan 8.210 nan 0.000 0.423 75 K N 0.948 121.375 120.400 0.045 0.000 2.442 75 K HA -0.168 4.152 4.320 -0.000 0.000 0.199 75 K C 1.183 177.820 176.600 0.061 0.000 1.044 75 K CA 1.050 57.379 56.287 0.070 0.000 0.941 75 K CB -0.142 32.393 32.500 0.058 0.000 0.759 75 K HN 0.401 nan 8.250 nan 0.000 0.472 76 D N 1.041 121.464 120.400 0.038 0.000 2.165 76 D HA -0.086 4.554 4.640 -0.000 0.000 0.213 76 D C 1.216 177.533 176.300 0.028 0.000 0.983 76 D CA 0.958 54.972 54.000 0.024 0.000 0.881 76 D CB -0.171 40.636 40.800 0.012 0.000 1.028 76 D HN 0.199 nan 8.370 nan 0.000 0.457 77 E N 0.495 120.711 120.200 0.027 0.000 2.526 77 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 77 E C 1.182 177.815 176.600 0.055 0.000 1.091 77 E CA -0.026 56.391 56.400 0.028 0.000 0.880 77 E CB 0.230 29.939 29.700 0.015 0.000 0.873 77 E HN 0.160 nan 8.360 nan 0.000 0.527 78 A N -0.254 122.622 122.820 0.092 0.000 2.035 78 A HA 0.366 4.686 4.320 -0.000 0.000 0.208 78 A C 1.898 179.642 177.584 0.267 0.000 1.206 78 A CA 0.753 52.901 52.037 0.185 0.000 0.773 78 A CB 0.191 19.308 19.000 0.195 0.000 0.878 78 A HN 0.310 nan 8.150 nan 0.000 0.469 79 G N -1.977 106.893 108.800 0.118 0.000 2.217 79 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 79 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 79 G C 0.036 174.807 174.900 -0.214 0.000 0.990 79 G CA 0.382 45.437 45.100 -0.074 0.000 0.627 79 G HN 0.394 nan 8.290 nan 0.000 0.522 80 F N 0.494 120.446 119.950 0.003 0.000 2.440 80 F HA 0.711 5.238 4.527 -0.000 0.000 0.328 80 F C 1.299 177.102 175.800 0.005 0.000 1.070 80 F CA -0.629 57.375 58.000 0.006 0.000 1.011 80 F CB 1.447 40.453 39.000 0.011 0.000 1.226 80 F HN -0.006 nan 8.300 nan 0.000 0.491 81 E N -0.554 119.754 120.200 0.179 0.000 2.152 81 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 81 E C -0.045 176.613 176.600 0.095 0.000 0.934 81 E CA 0.525 56.986 56.400 0.101 0.000 0.869 81 E CB 0.038 29.771 29.700 0.056 0.000 0.842 81 E HN 0.469 nan 8.360 nan 0.000 0.472 82 T N 0.510 115.127 114.554 0.105 0.000 2.928 82 T HA 0.548 4.897 4.350 -0.000 0.000 0.284 82 T C 0.593 175.334 174.700 0.067 0.000 1.008 82 T CA -0.360 61.784 62.100 0.073 0.000 1.057 82 T CB 1.600 70.504 68.868 0.060 0.000 1.018 82 T HN 0.217 nan 8.240 nan 0.000 0.493 83 G N 1.346 110.168 108.800 0.037 0.000 2.679 83 G HA2 0.472 4.432 3.960 -0.000 0.000 0.202 83 G HA3 0.472 4.432 3.960 -0.000 0.000 0.202 83 G C -0.183 174.720 174.900 0.005 0.000 1.566 83 G CA -0.359 44.749 45.100 0.014 0.000 1.074 83 G HN 0.885 nan 8.290 nan 0.000 0.564 84 S N -2.060 113.639 115.700 -0.001 0.000 2.526 84 S HA 0.548 5.018 4.470 -0.000 0.000 0.293 84 S C 1.033 175.630 174.600 -0.005 0.000 1.092 84 S CA 0.145 58.341 58.200 -0.006 0.000 0.980 84 S CB 1.641 64.832 63.200 -0.015 0.000 1.048 84 S HN 0.987 nan 8.310 nan 0.000 0.483 85 G N 0.527 109.323 108.800 -0.006 0.000 2.448 85 G HA2 0.063 4.023 3.960 -0.000 0.000 0.219 85 G HA3 0.063 4.023 3.960 -0.000 0.000 0.219 85 G C 0.145 175.038 174.900 -0.013 0.000 1.127 85 G CA 0.422 45.517 45.100 -0.007 0.000 0.766 85 G HN 0.786 nan 8.290 nan 0.000 0.552 86 E N 0.732 120.919 120.200 -0.022 0.000 2.409 86 E HA 0.211 4.561 4.350 -0.000 0.000 0.259 86 E C -2.730 173.846 176.600 -0.041 0.000 0.932 86 E CA -1.943 54.438 56.400 -0.031 0.000 0.809 86 E CB 2.859 32.534 29.700 -0.041 0.000 1.341 86 E HN 0.119 nan 8.360 nan 0.000 0.405 87 P HA -0.106 nan 4.420 nan 0.000 0.269 87 P C 0.280 177.566 177.300 -0.024 0.000 1.215 87 P CA 0.326 63.425 63.100 -0.002 0.000 0.780 87 P CB 1.275 32.985 31.700 0.017 0.000 0.898 88 Q N -0.523 119.296 119.800 0.032 0.000 2.224 88 Q HA -0.280 4.060 4.340 -0.000 0.000 0.189 88 Q C 0.557 176.299 176.000 -0.430 0.000 0.639 88 Q CA 2.113 57.913 55.803 -0.005 0.000 1.436 88 Q CB -0.933 27.838 28.738 0.056 0.000 1.626 88 Q HN 0.640 nan 8.270 nan 0.000 0.768 89 E N -0.755 119.241 120.200 -0.340 0.000 2.399 89 E HA 0.078 4.428 4.350 -0.000 0.000 0.205 89 E C -0.450 175.935 176.600 -0.357 0.000 0.906 89 E CA 0.318 56.511 56.400 -0.344 0.000 0.998 89 E CB 0.602 30.196 29.700 -0.176 0.000 1.002 89 E HN 0.226 nan 8.360 nan 0.000 0.501 90 D N 0.932 121.178 120.400 -0.258 0.000 2.434 90 D HA 0.151 4.791 4.640 -0.000 0.000 0.275 90 D C -0.955 175.324 176.300 -0.035 0.000 1.172 90 D CA -0.252 53.660 54.000 -0.146 0.000 0.916 90 D CB 0.085 40.841 40.800 -0.073 0.000 1.041 90 D HN 0.056 nan 8.370 nan 0.000 0.501 91 F N 1.524 121.428 119.950 -0.078 0.000 2.552 91 F HA -0.056 4.471 4.527 -0.000 0.000 0.342 91 F C 1.890 177.580 175.800 -0.183 0.000 1.257 91 F CA -0.673 57.261 58.000 -0.110 0.000 1.058 91 F CB 0.472 39.423 39.000 -0.082 0.000 1.288 91 F HN 0.081 nan 8.300 nan 0.000 0.627 92 V N 2.870 122.744 119.914 -0.068 0.000 2.270 92 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 92 V C 1.309 176.899 176.094 -0.841 0.000 1.043 92 V CA 1.694 63.762 62.300 -0.387 0.000 1.014 92 V CB -0.549 31.065 31.823 -0.348 0.000 0.645 92 V HN 0.705 nan 8.190 nan 0.000 0.447 93 A N -1.290 121.171 122.820 -0.597 0.000 2.443 93 A HA 0.690 5.010 4.320 -0.000 0.000 0.278 93 A C -1.235 176.217 177.584 -0.220 0.000 1.252 93 A CA -0.630 51.100 52.037 -0.512 0.000 0.816 93 A CB 1.406 20.192 19.000 -0.358 0.000 1.369 93 A HN 0.292 nan 8.150 nan 0.000 0.446 94 D N -0.742 119.598 120.400 -0.100 0.000 2.552 94 D HA 0.679 5.319 4.640 -0.000 0.000 0.239 94 D C -1.525 174.749 176.300 -0.044 0.000 1.139 94 D CA -0.033 53.910 54.000 -0.094 0.000 0.914 94 D CB 2.055 42.817 40.800 -0.064 0.000 1.461 94 D HN 0.381 nan 8.370 nan 0.000 0.462 95 L N 1.118 122.307 121.223 -0.057 0.000 2.543 95 L HA 0.205 4.545 4.340 -0.000 0.000 0.265 95 L C 0.324 177.172 176.870 -0.035 0.000 0.945 95 L CA -0.726 54.095 54.840 -0.033 0.000 0.869 95 L CB 2.134 44.172 42.059 -0.035 0.000 1.294 95 L HN 0.419 nan 8.230 nan 0.000 0.405 96 S N 1.332 117.020 115.700 -0.021 0.000 2.608 96 S HA 0.266 4.736 4.470 -0.000 0.000 0.261 96 S C 1.167 175.755 174.600 -0.020 0.000 1.314 96 S CA -0.658 57.530 58.200 -0.020 0.000 0.992 96 S CB 1.452 64.645 63.200 -0.011 0.000 0.935 96 S HN 0.329 nan 8.310 nan 0.000 0.564 97 V N 1.137 121.040 119.914 -0.018 0.000 2.343 97 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 97 V C 2.237 178.326 176.094 -0.010 0.000 1.051 97 V CA 2.113 64.404 62.300 -0.014 0.000 1.036 97 V CB -0.981 30.835 31.823 -0.011 0.000 0.654 97 V HN 0.851 nan 8.190 nan 0.000 0.451 98 D N -0.289 120.106 120.400 -0.007 0.000 2.178 98 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 98 D C 2.286 178.582 176.300 -0.007 0.000 0.974 98 D CA 1.060 55.057 54.000 -0.004 0.000 0.841 98 D CB -0.087 40.712 40.800 -0.002 0.000 0.953 98 D HN 0.545 nan 8.370 nan 0.000 0.478 99 Q N 0.236 120.031 119.800 -0.008 0.000 2.170 99 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 99 Q C 2.244 178.236 176.000 -0.013 0.000 0.976 99 Q CA 0.733 56.531 55.803 -0.009 0.000 0.858 99 Q CB 0.290 29.024 28.738 -0.006 0.000 0.907 99 Q HN 0.165 nan 8.270 nan 0.000 0.433 100 V N 0.370 120.275 119.914 -0.015 0.000 2.878 100 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 100 V C 1.713 177.797 176.094 -0.016 0.000 1.075 100 V CA 1.137 63.427 62.300 -0.017 0.000 1.096 100 V CB -0.173 31.640 31.823 -0.017 0.000 0.724 100 V HN 0.214 nan 8.190 nan 0.000 0.467 101 K N 0.065 120.458 120.400 -0.011 0.000 2.155 101 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 101 K C 2.216 178.806 176.600 -0.016 0.000 1.052 101 K CA 1.156 57.440 56.287 -0.005 0.000 0.948 101 K CB -0.073 32.429 32.500 0.003 0.000 0.728 101 K HN 0.531 nan 8.250 nan 0.000 0.448 102 Q N 0.377 120.165 119.800 -0.021 0.000 2.137 102 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 102 Q C 1.940 177.906 176.000 -0.057 0.000 0.960 102 Q CA 0.885 56.670 55.803 -0.031 0.000 0.847 102 Q CB 0.104 28.830 28.738 -0.020 0.000 0.915 102 Q HN 0.309 nan 8.270 nan 0.000 0.448 103 I N 0.474 121.015 120.570 -0.049 0.000 2.830 103 I HA -0.141 4.029 4.170 -0.000 0.000 0.263 103 I C 1.894 177.957 176.117 -0.090 0.000 1.230 103 I CA 0.472 61.736 61.300 -0.059 0.000 1.480 103 I CB -0.114 37.864 38.000 -0.036 0.000 1.095 103 I HN 0.104 nan 8.210 nan 0.000 0.455 104 A N 0.123 122.888 122.820 -0.092 0.000 2.195 104 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 104 A C 1.967 179.376 177.584 -0.291 0.000 1.165 104 A CA 0.402 52.371 52.037 -0.112 0.000 0.806 104 A CB -0.185 18.796 19.000 -0.032 0.000 0.847 104 A HN 0.365 nan 8.150 nan 0.000 0.482 105 E N -0.570 119.441 120.200 -0.314 0.000 2.400 105 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 105 E C 1.776 178.007 176.600 -0.615 0.000 1.012 105 E CA 0.402 56.488 56.400 -0.523 0.000 0.875 105 E CB 0.088 29.719 29.700 -0.116 0.000 0.859 105 E HN 0.709 nan 8.360 nan 0.000 0.498 106 Q N 0.579 120.169 119.800 -0.350 0.000 2.165 106 Q HA 0.067 4.407 4.340 -0.000 0.000 0.197 106 Q C 0.988 176.873 176.000 -0.191 0.000 0.952 106 Q CA 0.583 56.263 55.803 -0.204 0.000 0.848 106 Q CB 0.245 28.918 28.738 -0.108 0.000 0.931 106 Q HN -0.035 nan 8.270 nan 0.000 0.470 107 K N 0.888 121.169 120.400 -0.198 0.000 2.911 107 K HA 0.048 4.368 4.320 -0.000 0.000 0.239 107 K C 0.590 177.154 176.600 -0.061 0.000 1.090 107 K CA -0.108 56.117 56.287 -0.103 0.000 1.225 107 K CB 0.174 32.635 32.500 -0.065 0.000 1.087 107 K HN 0.235 nan 8.250 nan 0.000 0.464 108 H N 1.063 120.124 119.070 -0.015 0.000 2.353 108 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 108 H C -0.579 174.730 175.328 -0.032 0.000 1.090 108 H CA 1.022 57.056 56.048 -0.022 0.000 1.327 108 H CB -0.907 28.842 29.762 -0.022 0.000 1.383 108 H HN 0.364 nan 8.280 nan 0.000 0.508 109 P HA -0.042 nan 4.420 nan 0.000 0.217 109 P C 0.968 178.276 177.300 0.013 0.000 1.154 109 P CA 0.991 64.111 63.100 0.034 0.000 0.841 109 P CB 0.265 31.980 31.700 0.025 0.000 0.790 110 D N 0.280 120.686 120.400 0.011 0.000 2.263 110 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 110 D C 1.075 177.378 176.300 0.004 0.000 0.971 110 D CA 0.786 54.787 54.000 0.003 0.000 0.867 110 D CB 0.074 40.873 40.800 -0.003 0.000 0.929 110 D HN 0.282 nan 8.370 nan 0.000 0.492 111 L N 0.550 121.779 121.223 0.011 0.000 2.360 111 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 111 L C 1.548 178.419 176.870 0.001 0.000 1.057 111 L CA -0.602 54.246 54.840 0.014 0.000 0.803 111 L CB 1.751 43.826 42.059 0.027 0.000 1.207 111 L HN -0.230 nan 8.230 nan 0.000 0.445 112 L N 0.370 121.598 121.223 0.009 0.000 2.477 112 L HA 0.049 4.389 4.340 -0.000 0.000 0.220 112 L C 1.287 178.158 176.870 0.002 0.000 1.106 112 L CA 0.015 54.852 54.840 -0.004 0.000 0.851 112 L CB -0.029 42.050 42.059 0.035 0.000 0.994 112 L HN 0.771 nan 8.230 nan 0.000 0.462 113 S N -1.099 114.637 115.700 0.061 0.000 2.559 113 S HA -0.052 4.418 4.470 -0.000 0.000 0.282 113 S C 0.592 175.248 174.600 0.094 0.000 1.336 113 S CA -0.101 58.187 58.200 0.146 0.000 1.037 113 S CB 0.336 63.604 63.200 0.113 0.000 0.853 113 S HN 0.108 nan 8.310 nan 0.000 0.523 114 Y N 0.429 120.735 120.300 0.011 0.000 2.347 114 Y HA 0.239 4.789 4.550 -0.000 0.000 0.294 114 Y C 1.045 176.945 175.900 -0.000 0.000 1.117 114 Y CA 0.142 58.243 58.100 0.002 0.000 1.184 114 Y CB -0.066 38.393 38.460 -0.001 0.000 1.047 114 Y HN 0.593 nan 8.280 nan 0.000 0.546 115 D N -0.307 120.196 120.400 0.172 0.000 2.268 115 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 115 D C 1.124 177.474 176.300 0.082 0.000 1.008 115 D CA -0.347 53.711 54.000 0.096 0.000 0.939 115 D CB 1.983 42.830 40.800 0.077 0.000 1.170 115 D HN 0.004 nan 8.370 nan 0.000 0.468 116 L N 0.310 121.575 121.223 0.070 0.000 2.275 116 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 116 L C 2.229 179.138 176.870 0.065 0.000 1.119 116 L CA 0.872 55.764 54.840 0.087 0.000 0.790 116 L CB -0.538 41.574 42.059 0.087 0.000 0.919 116 L HN 0.363 nan 8.230 nan 0.000 0.443 117 T N -0.284 114.301 114.554 0.052 0.000 2.674 117 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 117 T C 1.733 176.457 174.700 0.040 0.000 1.039 117 T CA 1.498 63.621 62.100 0.039 0.000 1.150 117 T CB -0.222 68.666 68.868 0.032 0.000 0.864 117 T HN 0.364 nan 8.240 nan 0.000 0.427 118 N N 1.523 120.254 118.700 0.051 0.000 2.244 118 N HA 0.024 4.764 4.740 -0.000 0.000 0.183 118 N C 2.202 177.742 175.510 0.050 0.000 1.016 118 N CA 1.094 54.175 53.050 0.052 0.000 0.866 118 N CB -0.421 38.108 38.487 0.071 0.000 0.980 118 N HN 0.397 nan 8.380 nan 0.000 0.430 119 A N 1.387 124.243 122.820 0.060 0.000 1.940 119 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 119 A C 2.423 180.025 177.584 0.030 0.000 1.176 119 A CA 1.882 53.951 52.037 0.053 0.000 0.631 119 A CB -0.651 18.398 19.000 0.081 0.000 0.814 119 A HN 0.334 nan 8.150 nan 0.000 0.446 120 A N 0.029 122.865 122.820 0.027 0.000 1.855 120 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 120 A C 2.057 179.647 177.584 0.010 0.000 1.191 120 A CA 1.748 53.792 52.037 0.013 0.000 0.613 120 A CB -0.512 18.496 19.000 0.013 0.000 0.829 120 A HN 0.544 nan 8.150 nan 0.000 0.442 121 K N 0.002 120.412 120.400 0.015 0.000 2.089 121 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 121 K C 1.916 178.523 176.600 0.012 0.000 1.048 121 K CA 1.965 58.260 56.287 0.013 0.000 0.926 121 K CB -0.299 32.212 32.500 0.018 0.000 0.714 121 K HN 0.677 nan 8.250 nan 0.000 0.448 122 E N 0.434 120.643 120.200 0.015 0.000 2.051 122 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 122 E C 2.144 178.747 176.600 0.006 0.000 0.991 122 E CA 1.427 57.835 56.400 0.013 0.000 0.799 122 E CB -0.108 29.603 29.700 0.017 0.000 0.748 122 E HN 0.059 nan 8.360 nan 0.000 0.449 123 V N 1.326 121.241 119.914 0.002 0.000 2.343 123 V HA -0.181 3.938 4.120 -0.000 0.000 0.247 123 V C 2.122 178.213 176.094 -0.006 0.000 1.051 123 V CA 1.266 63.563 62.300 -0.005 0.000 1.036 123 V CB -0.320 31.496 31.823 -0.012 0.000 0.654 123 V HN 0.119 nan 8.190 nan 0.000 0.451 124 V N 1.078 120.989 119.914 -0.005 0.000 3.590 124 V HA 0.088 4.207 4.120 -0.000 0.000 0.272 124 V C 1.899 177.991 176.094 -0.004 0.000 1.233 124 V CA 1.443 63.738 62.300 -0.008 0.000 1.182 124 V CB -0.897 30.921 31.823 -0.009 0.000 0.901 124 V HN 0.574 nan 8.190 nan 0.000 0.485 125 G N -0.649 108.152 108.800 0.001 0.000 3.192 125 G HA2 0.063 4.023 3.960 -0.000 0.000 0.239 125 G HA3 0.063 4.023 3.960 -0.000 0.000 0.239 125 G C 0.949 175.852 174.900 0.006 0.000 1.084 125 G CA 0.474 45.577 45.100 0.005 0.000 0.784 125 G HN 0.468 nan 8.290 nan 0.000 0.540 126 T N -0.231 114.324 114.554 0.003 0.000 3.182 126 T HA 0.156 4.506 4.350 -0.000 0.000 0.277 126 T C 1.380 176.081 174.700 0.002 0.000 1.013 126 T CA -0.126 61.976 62.100 0.004 0.000 0.900 126 T CB 0.172 69.042 68.868 0.002 0.000 1.098 126 T HN 0.275 nan 8.240 nan 0.000 0.543 127 C N 0.597 119.896 119.300 -0.002 0.000 2.341 127 C HA 0.094 4.554 4.460 -0.000 0.000 0.372 127 C C 2.713 177.705 174.990 0.002 0.000 1.430 127 C CA 0.077 59.089 59.018 -0.010 0.000 2.316 127 C CB -0.612 27.111 27.740 -0.027 0.000 2.416 127 C HN 0.436 nan 8.230 nan 0.000 0.583 128 T N 2.104 116.665 114.554 0.011 0.000 3.025 128 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 128 T C 1.412 176.158 174.700 0.077 0.000 1.126 128 T CA 1.602 63.735 62.100 0.054 0.000 1.105 128 T CB -0.373 68.525 68.868 0.050 0.000 0.884 128 T HN 0.684 nan 8.240 nan 0.000 0.522 129 S N 0.249 115.975 115.700 0.042 0.000 2.618 129 S HA 0.412 4.882 4.470 -0.000 0.000 0.242 129 S C 0.950 175.567 174.600 0.028 0.000 0.972 129 S CA -0.390 57.830 58.200 0.033 0.000 1.004 129 S CB -0.298 62.914 63.200 0.020 0.000 0.778 129 S HN 0.437 nan 8.310 nan 0.000 0.459 130 L N -0.696 120.549 121.223 0.037 0.000 3.617 130 L HA 0.403 4.743 4.340 -0.000 0.000 0.336 130 L C 1.075 177.968 176.870 0.039 0.000 1.141 130 L CA 0.146 55.000 54.840 0.023 0.000 1.225 130 L CB 0.340 42.403 42.059 0.007 0.000 1.725 130 L HN 0.476 nan 8.230 nan 0.000 0.621 131 G N 1.698 110.561 108.800 0.105 0.000 2.288 131 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.205 131 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.205 131 G C -0.230 174.715 174.900 0.076 0.000 1.071 131 G CA -0.058 45.191 45.100 0.248 0.000 0.788 131 G HN 0.035 nan 8.290 nan 0.000 0.491 132 V N 1.908 121.800 119.914 -0.036 0.000 2.204 132 V HA 0.347 4.467 4.120 -0.000 0.000 0.264 132 V C 1.202 177.151 176.094 -0.242 0.000 1.106 132 V CA 0.010 62.226 62.300 -0.139 0.000 0.947 132 V CB 0.218 31.991 31.823 -0.083 0.000 1.164 132 V HN 0.460 nan 8.190 nan 0.000 0.461 133 T N 4.033 118.298 114.554 -0.480 0.000 2.788 133 T HA 0.344 4.694 4.350 -0.000 0.000 0.333 133 T C 0.104 174.619 174.700 -0.309 0.000 1.090 133 T CA 0.526 62.257 62.100 -0.615 0.000 1.094 133 T CB 0.786 69.086 68.868 -0.945 0.000 0.999 133 T HN 0.354 nan 8.240 nan 0.000 0.549 134 I N 1.422 121.844 120.570 -0.247 0.000 2.646 134 I HA 0.612 4.782 4.170 -0.000 0.000 0.299 134 I C -0.171 175.882 176.117 -0.107 0.000 1.036 134 I CA -0.897 60.319 61.300 -0.140 0.000 1.074 134 I CB 2.184 40.125 38.000 -0.098 0.000 1.258 134 I HN 0.881 nan 8.210 nan 0.000 0.430 135 E N 0.000 120.157 120.200 -0.072 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 135 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440