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 1vq7_1_I DATA FIRST_RESID 71 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 71 G C 0.000 174.900 174.900 0.001 0.000 0.000 71 G CA 0.000 45.101 45.100 0.001 0.000 0.000 72 V N 4.784 124.698 119.914 0.000 0.000 2.975 72 V HA 0.176 4.296 4.120 -0.000 0.000 0.300 72 V C -1.173 174.920 176.094 -0.002 0.000 1.186 72 V CA -0.226 62.074 62.300 -0.001 0.000 1.311 72 V CB 0.201 32.022 31.823 -0.003 0.000 0.917 72 V HN 0.537 nan 8.190 nan 0.000 0.512 73 P HA 0.061 nan 4.420 nan 0.000 0.267 73 P C -2.429 174.869 177.300 -0.003 0.000 1.195 73 P CA -0.736 62.363 63.100 -0.001 0.000 0.773 73 P CB -0.443 31.257 31.700 0.000 0.000 0.837 74 P HA -0.017 nan 4.420 nan 0.000 0.271 74 P C 0.892 178.190 177.300 -0.003 0.000 1.233 74 P CA 0.097 63.196 63.100 -0.002 0.000 0.789 74 P CB 0.234 31.934 31.700 0.001 0.000 0.951 75 T N 1.523 116.074 114.554 -0.006 0.000 2.652 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 75 T C 1.949 176.647 174.700 -0.002 0.000 1.039 75 T CA 2.271 64.366 62.100 -0.008 0.000 1.153 75 T CB -1.007 67.855 68.868 -0.010 0.000 0.863 75 T HN 0.552 nan 8.240 nan 0.000 0.428 76 A N 1.261 124.082 122.820 0.001 0.000 2.009 76 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 76 A C 2.156 179.747 177.584 0.012 0.000 1.175 76 A CA 2.283 54.324 52.037 0.007 0.000 0.651 76 A CB -0.614 18.390 19.000 0.008 0.000 0.815 76 A HN 0.640 nan 8.150 nan 0.000 0.459 77 E N -0.675 119.531 120.200 0.010 0.000 2.057 77 E HA 0.093 4.443 4.350 -0.000 0.000 0.190 77 E C 1.891 178.499 176.600 0.014 0.000 0.969 77 E CA 0.519 56.928 56.400 0.014 0.000 0.812 77 E CB -0.253 29.453 29.700 0.011 0.000 0.777 77 E HN 0.542 nan 8.360 nan 0.000 0.455 78 L N 1.070 122.296 121.223 0.006 0.000 2.211 78 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 78 L C 2.223 179.098 176.870 0.008 0.000 1.092 78 L CA 1.070 55.912 54.840 0.002 0.000 0.767 78 L CB -0.488 41.566 42.059 -0.009 0.000 0.894 78 L HN 0.244 nan 8.230 nan 0.000 0.437 79 I N -0.671 119.906 120.570 0.011 0.000 2.339 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 79 I C 2.234 178.377 176.117 0.043 0.000 1.096 79 I CA 0.967 62.276 61.300 0.016 0.000 1.408 79 I CB -0.239 37.764 38.000 0.005 0.000 1.092 79 I HN 0.115 nan 8.210 nan 0.000 0.423 80 K N 0.876 121.305 120.400 0.049 0.000 2.520 80 K HA -0.150 4.170 4.320 -0.000 0.000 0.197 80 K C 1.018 177.666 176.600 0.079 0.000 1.043 80 K CA 0.878 57.214 56.287 0.080 0.000 0.944 80 K CB -0.112 32.426 32.500 0.064 0.000 0.770 80 K HN 0.414 nan 8.250 nan 0.000 0.480 81 D N 0.928 121.360 120.400 0.053 0.000 2.297 81 D HA -0.065 4.575 4.640 -0.000 0.000 0.233 81 D C 1.507 177.835 176.300 0.046 0.000 1.056 81 D CA 0.723 54.746 54.000 0.038 0.000 0.938 81 D CB -0.221 40.591 40.800 0.021 0.000 1.048 81 D HN 0.132 nan 8.370 nan 0.000 0.442 82 E N 0.934 121.158 120.200 0.039 0.000 2.331 82 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 82 E C 1.754 178.399 176.600 0.075 0.000 1.008 82 E CA 0.627 57.051 56.400 0.040 0.000 0.843 82 E CB 0.025 29.739 29.700 0.024 0.000 0.761 82 E HN 0.167 nan 8.360 nan 0.000 0.507 83 A N 0.166 123.056 122.820 0.116 0.000 1.975 83 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 83 A C 2.060 179.856 177.584 0.353 0.000 1.170 83 A CA 1.130 53.306 52.037 0.232 0.000 0.656 83 A CB -0.286 18.844 19.000 0.216 0.000 0.821 83 A HN 0.350 nan 8.150 nan 0.000 0.449 84 G N -2.661 106.241 108.800 0.170 0.000 2.179 84 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 84 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 84 G C 0.019 174.833 174.900 -0.144 0.000 0.977 84 G CA 0.446 45.536 45.100 -0.016 0.000 0.641 84 G HN 0.376 nan 8.290 nan 0.000 0.533 85 F N 0.324 120.276 119.950 0.004 0.000 2.440 85 F HA 0.678 5.205 4.527 -0.000 0.000 0.328 85 F C 1.341 177.145 175.800 0.006 0.000 1.070 85 F CA -0.635 57.369 58.000 0.007 0.000 1.011 85 F CB 1.250 40.256 39.000 0.011 0.000 1.226 85 F HN 0.060 nan 8.300 nan 0.000 0.491 86 E N -0.270 120.039 120.200 0.182 0.000 2.101 86 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 86 E C 0.031 176.692 176.600 0.101 0.000 0.950 86 E CA 0.341 56.803 56.400 0.103 0.000 0.917 86 E CB -0.173 29.561 29.700 0.058 0.000 0.963 86 E HN 0.489 nan 8.360 nan 0.000 0.476 87 T N 0.702 115.317 114.554 0.101 0.000 2.868 87 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 87 T C 0.671 175.413 174.700 0.071 0.000 1.028 87 T CA -0.205 61.939 62.100 0.073 0.000 1.059 87 T CB 1.332 70.236 68.868 0.061 0.000 0.991 87 T HN 0.284 nan 8.240 nan 0.000 0.531 88 G N 1.096 109.920 108.800 0.040 0.000 3.152 88 G HA2 0.468 4.428 3.960 -0.000 0.000 0.157 88 G HA3 0.468 4.428 3.960 -0.000 0.000 0.157 88 G C -0.074 174.832 174.900 0.010 0.000 1.786 88 G CA -0.069 45.042 45.100 0.019 0.000 1.055 88 G HN 0.918 nan 8.290 nan 0.000 0.528 89 S N -2.487 113.215 115.700 0.003 0.000 2.595 89 S HA 0.581 5.051 4.470 -0.000 0.000 0.281 89 S C 0.893 175.491 174.600 -0.003 0.000 1.117 89 S CA 0.174 58.373 58.200 -0.003 0.000 0.873 89 S CB 1.539 64.732 63.200 -0.012 0.000 1.108 89 S HN 0.934 nan 8.310 nan 0.000 0.477 90 G N -0.222 108.574 108.800 -0.007 0.000 2.421 90 G HA2 0.214 4.174 3.960 -0.000 0.000 0.217 90 G HA3 0.214 4.174 3.960 -0.000 0.000 0.217 90 G C 0.060 174.952 174.900 -0.015 0.000 1.143 90 G CA 0.194 45.289 45.100 -0.009 0.000 0.784 90 G HN 0.771 nan 8.290 nan 0.000 0.541 91 E N 0.564 120.749 120.200 -0.025 0.000 2.646 91 E HA 0.166 4.516 4.350 -0.000 0.000 0.336 91 E C -2.738 173.833 176.600 -0.048 0.000 1.027 91 E CA -1.524 54.856 56.400 -0.032 0.000 0.765 91 E CB 2.743 32.420 29.700 -0.039 0.000 1.545 91 E HN 0.144 nan 8.360 nan 0.000 0.382 92 P HA -0.143 nan 4.420 nan 0.000 0.271 92 P C 0.331 177.599 177.300 -0.053 0.000 1.238 92 P CA 0.357 63.448 63.100 -0.016 0.000 0.794 92 P CB 0.938 32.653 31.700 0.025 0.000 0.959 93 Q N -1.200 118.583 119.800 -0.027 0.000 2.284 93 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 93 Q C 0.405 176.154 176.000 -0.417 0.000 0.682 93 Q CA 2.063 57.809 55.803 -0.094 0.000 1.401 93 Q CB -0.971 27.789 28.738 0.036 0.000 1.643 93 Q HN 0.647 nan 8.270 nan 0.000 0.717 94 E N -0.998 118.972 120.200 -0.384 0.000 2.474 94 E HA 0.101 4.451 4.350 -0.000 0.000 0.215 94 E C -0.532 175.849 176.600 -0.364 0.000 0.867 94 E CA 0.344 56.542 56.400 -0.336 0.000 1.135 94 E CB 0.766 30.362 29.700 -0.174 0.000 1.147 94 E HN 0.258 nan 8.360 nan 0.000 0.534 95 D N 0.941 121.137 120.400 -0.340 0.000 2.735 95 D HA 0.144 4.784 4.640 -0.000 0.000 0.291 95 D C -0.769 175.463 176.300 -0.113 0.000 1.205 95 D CA -0.253 53.619 54.000 -0.213 0.000 0.777 95 D CB -0.086 40.650 40.800 -0.106 0.000 1.234 95 D HN 0.004 nan 8.370 nan 0.000 0.520 96 F N 0.433 120.345 119.950 -0.063 0.000 2.623 96 F HA -0.086 4.441 4.527 -0.000 0.000 0.386 96 F C 1.773 177.489 175.800 -0.139 0.000 1.068 96 F CA -0.149 57.794 58.000 -0.095 0.000 1.265 96 F CB 0.820 39.772 39.000 -0.079 0.000 1.026 96 F HN -0.003 nan 8.300 nan 0.000 0.568 97 V N 2.159 122.049 119.914 -0.039 0.000 3.477 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.297 97 V C 0.495 176.132 176.094 -0.760 0.000 1.433 97 V CA 0.463 62.594 62.300 -0.281 0.000 1.052 97 V CB -0.177 31.490 31.823 -0.259 0.000 0.895 97 V HN 0.840 nan 8.190 nan 0.000 0.438 98 A N -0.652 121.858 122.820 -0.517 0.000 2.586 98 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 98 A C -2.046 175.399 177.584 -0.232 0.000 1.086 98 A CA -0.532 51.176 52.037 -0.548 0.000 0.665 98 A CB 1.669 20.255 19.000 -0.690 0.000 1.279 98 A HN 0.089 nan 8.150 nan 0.000 0.423 99 D N -0.657 119.670 120.400 -0.121 0.000 2.592 99 D HA 0.797 5.437 4.640 -0.000 0.000 0.263 99 D C -1.294 174.973 176.300 -0.054 0.000 1.132 99 D CA -0.095 53.843 54.000 -0.104 0.000 0.996 99 D CB 1.982 42.736 40.800 -0.076 0.000 1.442 99 D HN 0.472 nan 8.370 nan 0.000 0.486 100 L N 0.690 121.875 121.223 -0.063 0.000 2.565 100 L HA 0.209 4.549 4.340 -0.000 0.000 0.261 100 L C 0.189 177.035 176.870 -0.040 0.000 0.932 100 L CA -0.805 54.013 54.840 -0.037 0.000 0.878 100 L CB 2.071 44.107 42.059 -0.039 0.000 1.333 100 L HN 0.428 nan 8.230 nan 0.000 0.409 101 S N 0.970 116.655 115.700 -0.024 0.000 2.596 101 S HA 0.280 4.750 4.470 -0.000 0.000 0.260 101 S C 1.070 175.655 174.600 -0.025 0.000 1.336 101 S CA -0.608 57.578 58.200 -0.023 0.000 0.993 101 S CB 1.397 64.589 63.200 -0.013 0.000 0.923 101 S HN 0.342 nan 8.310 nan 0.000 0.567 102 V N 1.146 121.046 119.914 -0.023 0.000 2.548 102 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 102 V C 2.189 178.274 176.094 -0.015 0.000 1.055 102 V CA 1.835 64.123 62.300 -0.021 0.000 1.065 102 V CB -1.000 30.813 31.823 -0.017 0.000 0.681 102 V HN 0.831 nan 8.190 nan 0.000 0.462 103 D N 0.001 120.395 120.400 -0.011 0.000 2.117 103 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 103 D C 2.284 178.579 176.300 -0.009 0.000 0.987 103 D CA 1.346 55.342 54.000 -0.007 0.000 0.829 103 D CB -0.074 40.724 40.800 -0.004 0.000 0.961 103 D HN 0.547 nan 8.370 nan 0.000 0.460 104 Q N 0.448 120.242 119.800 -0.010 0.000 2.002 104 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 104 Q C 2.518 178.508 176.000 -0.017 0.000 0.988 104 Q CA 1.076 56.873 55.803 -0.010 0.000 0.843 104 Q CB -0.157 28.576 28.738 -0.008 0.000 0.908 104 Q HN 0.134 nan 8.270 nan 0.000 0.420 105 V N 1.408 121.309 119.914 -0.022 0.000 2.469 105 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 105 V C 2.002 178.076 176.094 -0.033 0.000 1.064 105 V CA 1.784 64.067 62.300 -0.029 0.000 1.066 105 V CB -0.491 31.313 31.823 -0.031 0.000 0.667 105 V HN 0.306 nan 8.190 nan 0.000 0.461 106 K N -0.389 119.997 120.400 -0.023 0.000 2.148 106 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 106 K C 2.295 178.878 176.600 -0.029 0.000 1.050 106 K CA 1.348 57.623 56.287 -0.020 0.000 0.942 106 K CB -0.154 32.344 32.500 -0.004 0.000 0.724 106 K HN 0.580 nan 8.250 nan 0.000 0.446 107 Q N 0.533 120.319 119.800 -0.024 0.000 2.046 107 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 107 Q C 2.141 178.113 176.000 -0.046 0.000 0.975 107 Q CA 1.168 56.957 55.803 -0.024 0.000 0.836 107 Q CB -0.095 28.635 28.738 -0.013 0.000 0.896 107 Q HN 0.312 nan 8.270 nan 0.000 0.428 108 I N 0.902 121.443 120.570 -0.048 0.000 2.335 108 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 108 I C 2.300 178.352 176.117 -0.107 0.000 1.129 108 I CA 0.887 62.151 61.300 -0.059 0.000 1.402 108 I CB -0.383 37.591 38.000 -0.044 0.000 1.069 108 I HN 0.167 nan 8.210 nan 0.000 0.424 109 A N 0.445 123.186 122.820 -0.131 0.000 2.014 109 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 109 A C 2.158 179.447 177.584 -0.492 0.000 1.163 109 A CA 1.237 53.132 52.037 -0.237 0.000 0.652 109 A CB -0.367 18.540 19.000 -0.156 0.000 0.808 109 A HN 0.453 nan 8.150 nan 0.000 0.449 110 E N -0.314 119.717 120.200 -0.282 0.000 2.112 110 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 110 E C 2.140 178.671 176.600 -0.114 0.000 0.979 110 E CA 1.167 57.457 56.400 -0.183 0.000 0.814 110 E CB -0.172 29.535 29.700 0.012 0.000 0.762 110 E HN 0.733 nan 8.360 nan 0.000 0.460 111 Q N 0.407 120.148 119.800 -0.098 0.000 2.230 111 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 111 Q C 1.720 177.687 176.000 -0.056 0.000 0.963 111 Q CA 0.647 56.423 55.803 -0.045 0.000 0.866 111 Q CB 0.198 28.916 28.738 -0.034 0.000 0.931 111 Q HN -0.038 nan 8.270 nan 0.000 0.452 112 K N -0.186 120.140 120.400 -0.123 0.000 2.426 112 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 112 K C 1.402 177.966 176.600 -0.060 0.000 1.028 112 K CA 0.304 56.537 56.287 -0.090 0.000 1.047 112 K CB 0.116 32.556 32.500 -0.100 0.000 0.821 112 K HN 0.321 nan 8.250 nan 0.000 0.513 113 H N 1.290 120.351 119.070 -0.015 0.000 2.362 113 H HA -0.127 4.429 4.556 -0.000 0.000 0.294 113 H C -0.775 174.534 175.328 -0.032 0.000 1.113 113 H CA 1.600 57.633 56.048 -0.024 0.000 1.253 113 H CB -1.196 28.551 29.762 -0.024 0.000 1.363 113 H HN 0.263 nan 8.280 nan 0.000 0.494 114 P HA -0.072 nan 4.420 nan 0.000 0.219 114 P C 0.792 178.102 177.300 0.018 0.000 1.150 114 P CA 1.269 64.392 63.100 0.039 0.000 0.814 114 P CB 0.203 31.919 31.700 0.027 0.000 0.787 115 D N -0.385 120.024 120.400 0.015 0.000 2.348 115 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 115 D C 1.126 177.430 176.300 0.006 0.000 0.998 115 D CA 0.424 54.427 54.000 0.005 0.000 0.873 115 D CB 0.374 41.173 40.800 -0.001 0.000 0.925 115 D HN 0.269 nan 8.370 nan 0.000 0.524 116 L N 0.372 121.603 121.223 0.014 0.000 2.387 116 L HA 0.328 4.668 4.340 -0.000 0.000 0.266 116 L C 1.533 178.413 176.870 0.016 0.000 1.059 116 L CA -0.671 54.180 54.840 0.019 0.000 0.801 116 L CB 1.640 43.713 42.059 0.023 0.000 1.223 116 L HN -0.261 nan 8.230 nan 0.000 0.456 117 L N -0.210 121.027 121.223 0.025 0.000 2.316 117 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 117 L C 1.202 178.093 176.870 0.035 0.000 1.070 117 L CA 0.046 54.896 54.840 0.017 0.000 0.820 117 L CB -0.087 42.006 42.059 0.056 0.000 0.992 117 L HN 0.760 nan 8.230 nan 0.000 0.466 118 S N -0.458 115.303 115.700 0.101 0.000 2.599 118 S HA -0.145 4.325 4.470 -0.000 0.000 0.303 118 S C 0.519 175.215 174.600 0.159 0.000 1.267 118 S CA 0.031 58.339 58.200 0.180 0.000 1.055 118 S CB 0.043 63.325 63.200 0.136 0.000 0.790 118 S HN 0.144 nan 8.310 nan 0.000 0.500 119 Y N 0.652 120.970 120.300 0.030 0.000 2.475 119 Y HA 0.219 4.769 4.550 -0.000 0.000 0.289 119 Y C 0.828 176.733 175.900 0.009 0.000 1.121 119 Y CA 0.025 58.132 58.100 0.012 0.000 1.257 119 Y CB 0.104 38.566 38.460 0.003 0.000 1.026 119 Y HN 0.613 nan 8.280 nan 0.000 0.555 120 D N -0.683 119.829 120.400 0.188 0.000 2.342 120 D HA 0.283 4.923 4.640 -0.000 0.000 0.243 120 D C 1.018 177.407 176.300 0.147 0.000 1.019 120 D CA -0.399 53.676 54.000 0.124 0.000 0.864 120 D CB 2.159 43.016 40.800 0.096 0.000 1.315 120 D HN -0.020 nan 8.370 nan 0.000 0.468 121 L N 0.225 121.540 121.223 0.154 0.000 2.191 121 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 121 L C 2.178 179.108 176.870 0.101 0.000 1.103 121 L CA 0.999 55.958 54.840 0.200 0.000 0.769 121 L CB -0.851 41.310 42.059 0.170 0.000 0.908 121 L HN 0.360 nan 8.230 nan 0.000 0.438 122 T N -0.030 114.570 114.554 0.077 0.000 2.622 122 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 122 T C 1.765 176.492 174.700 0.044 0.000 1.047 122 T CA 1.787 63.916 62.100 0.049 0.000 1.159 122 T CB -0.297 68.596 68.868 0.041 0.000 0.863 122 T HN 0.384 nan 8.240 nan 0.000 0.422 123 N N 1.396 120.132 118.700 0.060 0.000 2.188 123 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 123 N C 2.254 177.792 175.510 0.047 0.000 1.018 123 N CA 1.108 54.190 53.050 0.054 0.000 0.858 123 N CB -0.461 38.070 38.487 0.074 0.000 0.989 123 N HN 0.398 nan 8.380 nan 0.000 0.426 124 A N 1.535 124.392 122.820 0.061 0.000 1.948 124 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 124 A C 2.437 180.014 177.584 -0.013 0.000 1.177 124 A CA 2.094 54.145 52.037 0.023 0.000 0.636 124 A CB -0.774 18.233 19.000 0.011 0.000 0.815 124 A HN 0.350 nan 8.150 nan 0.000 0.449 125 A N -0.147 122.671 122.820 -0.004 0.000 1.858 125 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 125 A C 2.065 179.643 177.584 -0.010 0.000 1.190 125 A CA 1.849 53.877 52.037 -0.014 0.000 0.617 125 A CB -0.564 18.433 19.000 -0.005 0.000 0.827 125 A HN 0.556 nan 8.150 nan 0.000 0.443 126 K N -0.127 120.275 120.400 0.002 0.000 2.107 126 K HA -0.247 4.073 4.320 -0.000 0.000 0.211 126 K C 1.953 178.554 176.600 0.000 0.000 1.049 126 K CA 1.943 58.231 56.287 0.003 0.000 0.927 126 K CB -0.279 32.228 32.500 0.011 0.000 0.714 126 K HN 0.679 nan 8.250 nan 0.000 0.452 127 E N 0.369 120.570 120.200 0.002 0.000 2.015 127 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 127 E C 2.171 178.765 176.600 -0.010 0.000 0.991 127 E CA 1.502 57.902 56.400 -0.000 0.000 0.802 127 E CB -0.136 29.565 29.700 0.002 0.000 0.759 127 E HN 0.049 nan 8.360 nan 0.000 0.447 128 V N 1.434 121.336 119.914 -0.020 0.000 2.287 128 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 128 V C 2.404 178.484 176.094 -0.023 0.000 1.053 128 V CA 1.459 63.744 62.300 -0.026 0.000 1.027 128 V CB -0.571 31.230 31.823 -0.038 0.000 0.646 128 V HN 0.126 nan 8.190 nan 0.000 0.447 129 V N 1.182 121.082 119.914 -0.023 0.000 2.982 129 V HA -0.150 3.970 4.120 -0.000 0.000 0.265 129 V C 2.355 178.438 176.094 -0.018 0.000 1.122 129 V CA 1.827 64.111 62.300 -0.026 0.000 1.143 129 V CB -1.296 30.512 31.823 -0.024 0.000 0.726 129 V HN 0.633 nan 8.190 nan 0.000 0.507 130 G N -0.788 108.006 108.800 -0.011 0.000 2.603 130 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 130 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 130 G C 1.463 176.362 174.900 -0.001 0.000 1.140 130 G CA 0.906 46.004 45.100 -0.003 0.000 0.800 130 G HN 0.489 nan 8.290 nan 0.000 0.533 131 T N -0.102 114.449 114.554 -0.005 0.000 3.107 131 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 131 T C 2.075 176.772 174.700 -0.005 0.000 1.096 131 T CA 0.168 62.267 62.100 -0.003 0.000 1.012 131 T CB 0.008 68.873 68.868 -0.004 0.000 0.977 131 T HN 0.308 nan 8.240 nan 0.000 0.527 132 C N 1.382 120.675 119.300 -0.012 0.000 2.793 132 C HA 0.016 4.476 4.460 -0.000 0.000 0.285 132 C C 2.821 177.807 174.990 -0.006 0.000 1.325 132 C CA 0.422 59.426 59.018 -0.022 0.000 1.694 132 C CB -1.099 26.613 27.740 -0.046 0.000 2.151 132 C HN 0.425 nan 8.230 nan 0.000 0.532 133 T N 1.886 116.438 114.554 -0.003 0.000 3.052 133 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 133 T C 1.446 176.199 174.700 0.089 0.000 1.147 133 T CA 1.511 63.644 62.100 0.056 0.000 1.089 133 T CB -0.449 68.448 68.868 0.048 0.000 0.875 133 T HN 0.731 nan 8.240 nan 0.000 0.541 134 S N 0.087 115.814 115.700 0.045 0.000 2.597 134 S HA 0.348 4.818 4.470 -0.000 0.000 0.224 134 S C 1.116 175.734 174.600 0.030 0.000 0.955 134 S CA -0.309 57.912 58.200 0.035 0.000 0.933 134 S CB -0.201 63.011 63.200 0.019 0.000 0.788 134 S HN 0.482 nan 8.310 nan 0.000 0.488 135 L N -0.559 120.688 121.223 0.040 0.000 3.406 135 L HA 0.440 4.780 4.340 -0.000 0.000 0.309 135 L C 0.959 177.854 176.870 0.042 0.000 1.159 135 L CA 0.105 54.959 54.840 0.024 0.000 1.122 135 L CB 0.401 42.462 42.059 0.003 0.000 1.633 135 L HN 0.429 nan 8.230 nan 0.000 0.607 136 G N 1.725 110.597 108.800 0.121 0.000 2.754 136 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 136 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 136 G C -0.445 174.519 174.900 0.107 0.000 1.121 136 G CA -0.184 45.082 45.100 0.277 0.000 0.954 136 G HN 0.005 nan 8.290 nan 0.000 0.511 137 V N 1.540 121.443 119.914 -0.019 0.000 2.320 137 V HA 0.349 4.469 4.120 -0.000 0.000 0.257 137 V C 1.223 177.139 176.094 -0.296 0.000 0.996 137 V CA 0.001 62.206 62.300 -0.159 0.000 0.928 137 V CB 0.321 32.081 31.823 -0.105 0.000 1.169 137 V HN 0.551 nan 8.190 nan 0.000 0.475 138 T N 3.261 117.470 114.554 -0.574 0.000 2.560 138 T HA 0.355 4.705 4.350 -0.000 0.000 0.354 138 T C 0.143 174.648 174.700 -0.326 0.000 1.051 138 T CA 0.601 62.297 62.100 -0.674 0.000 1.032 138 T CB 0.652 69.024 68.868 -0.827 0.000 1.057 138 T HN 0.379 nan 8.240 nan 0.000 0.529 139 I N -0.378 120.038 120.570 -0.257 0.000 3.095 139 I HA 0.544 4.714 4.170 -0.000 0.000 0.310 139 I C -0.384 175.665 176.117 -0.113 0.000 1.196 139 I CA -0.947 60.265 61.300 -0.148 0.000 0.985 139 I CB 2.591 40.523 38.000 -0.114 0.000 1.250 139 I HN 0.674 nan 8.210 nan 0.000 0.446 140 E N 0.000 120.156 120.200 -0.073 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 140 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440