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 3i55_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 0.000 174.901 174.900 0.001 0.000 0.000 66 G CA 0.000 45.102 45.100 0.002 0.000 0.000 67 V N 4.973 124.887 119.914 0.001 0.000 2.599 67 V HA 0.298 4.418 4.120 -0.000 0.000 0.300 67 V C -0.858 175.233 176.094 -0.004 0.000 1.034 67 V CA -0.874 61.424 62.300 -0.003 0.000 1.115 67 V CB 0.706 32.524 31.823 -0.008 0.000 0.934 67 V HN 0.412 nan 8.190 nan 0.000 0.485 68 P HA 0.220 nan 4.420 nan 0.000 0.271 68 P C -2.495 174.802 177.300 -0.005 0.000 1.244 68 P CA -1.014 62.084 63.100 -0.003 0.000 0.793 68 P CB -0.286 31.413 31.700 -0.002 0.000 0.984 69 P HA 0.028 nan 4.420 nan 0.000 0.273 69 P C 0.688 177.986 177.300 -0.004 0.000 1.250 69 P CA 0.027 63.126 63.100 -0.003 0.000 0.793 69 P CB 0.274 31.974 31.700 0.000 0.000 1.011 70 T N 0.508 115.059 114.554 -0.004 0.000 2.770 70 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 70 T C 1.953 176.652 174.700 -0.001 0.000 1.039 70 T CA 1.684 63.780 62.100 -0.006 0.000 1.143 70 T CB -0.935 67.928 68.868 -0.007 0.000 0.866 70 T HN 0.506 nan 8.240 nan 0.000 0.428 71 A N 1.545 124.366 122.820 0.002 0.000 2.042 71 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 71 A C 2.132 179.722 177.584 0.010 0.000 1.167 71 A CA 1.920 53.961 52.037 0.007 0.000 0.649 71 A CB -0.537 18.468 19.000 0.008 0.000 0.809 71 A HN 0.614 nan 8.150 nan 0.000 0.457 72 E N -0.548 119.657 120.200 0.007 0.000 2.030 72 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 72 E C 1.864 178.468 176.600 0.008 0.000 0.974 72 E CA 0.592 56.998 56.400 0.009 0.000 0.807 72 E CB -0.265 29.439 29.700 0.006 0.000 0.771 72 E HN 0.572 nan 8.360 nan 0.000 0.451 73 L N 1.254 122.478 121.223 0.002 0.000 2.270 73 L HA -0.240 4.100 4.340 -0.000 0.000 0.217 73 L C 2.239 179.111 176.870 0.003 0.000 1.107 73 L CA 0.864 55.703 54.840 -0.001 0.000 0.772 73 L CB -0.486 41.567 42.059 -0.009 0.000 0.902 73 L HN 0.222 nan 8.230 nan 0.000 0.439 74 I N -0.259 120.315 120.570 0.007 0.000 2.185 74 I HA -0.249 3.921 4.170 -0.000 0.000 0.235 74 I C 2.351 178.486 176.117 0.029 0.000 1.069 74 I CA 1.076 62.383 61.300 0.012 0.000 1.354 74 I CB -0.318 37.686 38.000 0.008 0.000 1.093 74 I HN 0.095 nan 8.210 nan 0.000 0.411 75 K N 0.808 121.231 120.400 0.038 0.000 2.304 75 K HA -0.253 4.067 4.320 -0.000 0.000 0.204 75 K C 1.572 178.202 176.600 0.050 0.000 1.044 75 K CA 1.529 57.852 56.287 0.061 0.000 0.932 75 K CB -0.306 32.225 32.500 0.053 0.000 0.735 75 K HN 0.406 nan 8.250 nan 0.000 0.468 76 D N 1.222 121.639 120.400 0.029 0.000 2.083 76 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 76 D C 0.727 177.038 176.300 0.018 0.000 0.980 76 D CA 1.170 55.180 54.000 0.016 0.000 0.851 76 D CB 0.051 40.856 40.800 0.008 0.000 0.997 76 D HN 0.253 nan 8.370 nan 0.000 0.449 77 E N -0.078 120.134 120.200 0.019 0.000 2.303 77 E HA 0.218 4.568 4.350 -0.000 0.000 0.211 77 E C 0.461 177.085 176.600 0.041 0.000 1.223 77 E CA -0.369 56.042 56.400 0.019 0.000 1.344 77 E CB 0.524 30.230 29.700 0.009 0.000 1.299 77 E HN 0.164 nan 8.360 nan 0.000 0.441 78 A N -0.583 122.280 122.820 0.072 0.000 2.066 78 A HA 0.449 4.769 4.320 -0.000 0.000 0.198 78 A C 1.777 179.504 177.584 0.238 0.000 1.405 78 A CA 0.551 52.679 52.037 0.151 0.000 0.973 78 A CB 0.277 19.372 19.000 0.158 0.000 1.026 78 A HN 0.368 nan 8.150 nan 0.000 0.474 79 G N -1.715 107.137 108.800 0.086 0.000 2.241 79 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 79 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 79 G C 0.050 174.756 174.900 -0.323 0.000 0.998 79 G CA 0.488 45.506 45.100 -0.137 0.000 0.621 79 G HN 0.503 nan 8.290 nan 0.000 0.519 80 F N -0.085 119.863 119.950 -0.002 0.000 2.575 80 F HA 0.785 5.312 4.527 -0.000 0.000 0.330 80 F C 1.142 176.943 175.800 0.001 0.000 1.056 80 F CA -0.810 57.191 58.000 0.001 0.000 0.964 80 F CB 1.529 40.531 39.000 0.005 0.000 1.258 80 F HN -0.045 nan 8.300 nan 0.000 0.484 81 E N -0.975 119.340 120.200 0.193 0.000 2.354 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.203 81 E C -0.203 176.453 176.600 0.094 0.000 0.841 81 E CA 0.330 56.794 56.400 0.106 0.000 1.046 81 E CB 0.198 29.935 29.700 0.060 0.000 1.040 81 E HN 0.439 nan 8.360 nan 0.000 0.504 82 T N 1.377 115.993 114.554 0.104 0.000 2.869 82 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 82 T C 0.678 175.412 174.700 0.057 0.000 0.987 82 T CA -0.045 62.097 62.100 0.070 0.000 1.109 82 T CB 1.276 70.183 68.868 0.064 0.000 0.932 82 T HN 0.235 nan 8.240 nan 0.000 0.518 83 G N 2.271 111.091 108.800 0.033 0.000 2.467 83 G HA2 0.400 4.360 3.960 -0.000 0.000 0.243 83 G HA3 0.400 4.360 3.960 -0.000 0.000 0.243 83 G C 0.119 175.021 174.900 0.003 0.000 1.521 83 G CA -0.279 44.830 45.100 0.014 0.000 1.055 83 G HN 0.859 nan 8.290 nan 0.000 0.553 84 S N -2.572 113.129 115.700 0.001 0.000 2.638 84 S HA 0.572 5.042 4.470 -0.000 0.000 0.302 84 S C 0.978 175.578 174.600 0.000 0.000 1.096 84 S CA 0.079 58.278 58.200 -0.003 0.000 0.953 84 S CB 1.651 64.850 63.200 -0.002 0.000 1.107 84 S HN 1.024 nan 8.310 nan 0.000 0.503 85 G N -0.453 108.345 108.800 -0.003 0.000 2.744 85 G HA2 0.270 4.230 3.960 -0.000 0.000 0.211 85 G HA3 0.270 4.230 3.960 -0.000 0.000 0.211 85 G C -0.030 174.865 174.900 -0.009 0.000 1.143 85 G CA 0.006 45.104 45.100 -0.004 0.000 0.788 85 G HN 0.759 nan 8.290 nan 0.000 0.534 86 E N 0.276 120.469 120.200 -0.012 0.000 2.415 86 E HA 0.172 4.522 4.350 -0.000 0.000 0.302 86 E C -2.877 173.714 176.600 -0.015 0.000 0.907 86 E CA -1.630 54.759 56.400 -0.018 0.000 0.798 86 E CB 2.834 32.515 29.700 -0.032 0.000 1.315 86 E HN -0.004 nan 8.360 nan 0.000 0.396 87 P HA -0.129 nan 4.420 nan 0.000 0.268 87 P C 0.326 177.635 177.300 0.016 0.000 1.205 87 P CA 0.556 63.672 63.100 0.027 0.000 0.771 87 P CB 1.507 33.225 31.700 0.030 0.000 0.858 88 Q N 0.687 120.547 119.800 0.100 0.000 2.223 88 Q HA -0.319 4.021 4.340 -0.000 0.000 0.152 88 Q C 1.067 176.770 176.000 -0.496 0.000 1.694 88 Q CA 2.367 58.183 55.803 0.022 0.000 1.200 88 Q CB -1.401 27.373 28.738 0.060 0.000 1.182 88 Q HN 0.623 nan 8.270 nan 0.000 0.882 89 E N -0.258 119.783 120.200 -0.264 0.000 2.158 89 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 89 E C -0.143 176.304 176.600 -0.256 0.000 0.982 89 E CA 0.890 57.124 56.400 -0.277 0.000 0.823 89 E CB 0.248 29.861 29.700 -0.146 0.000 0.766 89 E HN 0.335 nan 8.360 nan 0.000 0.468 90 D N 0.571 120.881 120.400 -0.150 0.000 2.683 90 D HA 0.133 4.773 4.640 -0.000 0.000 0.309 90 D C -0.760 175.566 176.300 0.043 0.000 1.238 90 D CA -0.211 53.749 54.000 -0.067 0.000 0.936 90 D CB -0.228 40.551 40.800 -0.036 0.000 1.001 90 D HN 0.043 nan 8.370 nan 0.000 0.505 91 F N 0.809 120.716 119.950 -0.071 0.000 2.593 91 F HA -0.137 4.390 4.527 -0.000 0.000 0.393 91 F C 1.728 177.437 175.800 -0.152 0.000 1.037 91 F CA -0.387 57.556 58.000 -0.094 0.000 1.195 91 F CB 0.826 39.782 39.000 -0.073 0.000 1.034 91 F HN -0.008 nan 8.300 nan 0.000 0.552 92 V N 3.850 123.745 119.914 -0.032 0.000 2.693 92 V HA 0.088 4.208 4.120 -0.000 0.000 0.223 92 V C 1.116 176.888 176.094 -0.535 0.000 1.131 92 V CA 0.912 63.023 62.300 -0.316 0.000 1.177 92 V CB -0.650 30.978 31.823 -0.325 0.000 0.852 92 V HN 0.815 nan 8.190 nan 0.000 0.507 93 A N -0.717 121.826 122.820 -0.461 0.000 2.829 93 A HA 0.551 4.871 4.320 -0.000 0.000 0.248 93 A C -0.419 177.063 177.584 -0.169 0.000 1.654 93 A CA -0.105 51.745 52.037 -0.310 0.000 0.860 93 A CB 0.329 19.278 19.000 -0.085 0.000 1.696 93 A HN 0.545 nan 8.150 nan 0.000 0.576 94 D N -2.294 118.061 120.400 -0.075 0.000 2.671 94 D HA 0.600 5.240 4.640 -0.000 0.000 0.273 94 D C -1.736 174.532 176.300 -0.053 0.000 1.264 94 D CA -0.146 53.796 54.000 -0.096 0.000 0.788 94 D CB 1.748 42.505 40.800 -0.072 0.000 1.324 94 D HN 0.368 nan 8.370 nan 0.000 0.424 95 L N 0.489 121.671 121.223 -0.068 0.000 2.540 95 L HA 0.409 4.748 4.340 -0.000 0.000 0.256 95 L C -0.251 176.594 176.870 -0.042 0.000 1.001 95 L CA -0.580 54.234 54.840 -0.044 0.000 0.843 95 L CB 2.227 44.257 42.059 -0.048 0.000 1.436 95 L HN 0.498 nan 8.230 nan 0.000 0.410 96 S N -0.322 115.362 115.700 -0.027 0.000 2.704 96 S HA 0.532 5.002 4.470 -0.000 0.000 0.305 96 S C 0.802 175.390 174.600 -0.021 0.000 1.107 96 S CA -0.738 57.449 58.200 -0.022 0.000 0.993 96 S CB 1.838 65.029 63.200 -0.014 0.000 1.110 96 S HN 0.292 nan 8.310 nan 0.000 0.534 97 V N 1.252 121.156 119.914 -0.018 0.000 2.220 97 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 97 V C 2.209 178.296 176.094 -0.012 0.000 1.049 97 V CA 2.318 64.610 62.300 -0.015 0.000 1.003 97 V CB -0.949 30.868 31.823 -0.010 0.000 0.634 97 V HN 0.912 nan 8.190 nan 0.000 0.444 98 D N -0.541 119.854 120.400 -0.009 0.000 2.271 98 D HA -0.206 4.434 4.640 -0.000 0.000 0.207 98 D C 2.263 178.558 176.300 -0.009 0.000 0.983 98 D CA 1.149 55.145 54.000 -0.007 0.000 0.878 98 D CB -0.144 40.654 40.800 -0.005 0.000 0.920 98 D HN 0.592 nan 8.370 nan 0.000 0.479 99 Q N -0.130 119.664 119.800 -0.011 0.000 2.230 99 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 99 Q C 2.115 178.106 176.000 -0.015 0.000 0.963 99 Q CA 0.623 56.419 55.803 -0.012 0.000 0.866 99 Q CB 0.451 29.181 28.738 -0.012 0.000 0.931 99 Q HN 0.190 nan 8.270 nan 0.000 0.452 100 V N 0.275 120.179 119.914 -0.018 0.000 3.307 100 V HA -0.065 4.055 4.120 -0.000 0.000 0.253 100 V C 1.621 177.703 176.094 -0.021 0.000 1.149 100 V CA 0.759 63.047 62.300 -0.021 0.000 1.112 100 V CB -0.078 31.731 31.823 -0.022 0.000 0.777 100 V HN 0.185 nan 8.190 nan 0.000 0.464 101 K N 0.317 120.707 120.400 -0.015 0.000 2.360 101 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 101 K C 1.999 178.588 176.600 -0.018 0.000 1.046 101 K CA 1.097 57.376 56.287 -0.013 0.000 0.945 101 K CB -0.006 32.491 32.500 -0.005 0.000 0.750 101 K HN 0.586 nan 8.250 nan 0.000 0.464 102 Q N 0.208 119.995 119.800 -0.020 0.000 2.200 102 Q HA 0.090 4.430 4.340 -0.000 0.000 0.197 102 Q C 1.955 177.931 176.000 -0.040 0.000 0.953 102 Q CA 0.517 56.306 55.803 -0.024 0.000 0.851 102 Q CB 0.131 28.859 28.738 -0.016 0.000 0.938 102 Q HN 0.271 nan 8.270 nan 0.000 0.488 103 I N 1.095 121.643 120.570 -0.037 0.000 2.953 103 I HA -0.204 3.966 4.170 -0.000 0.000 0.271 103 I C 1.877 177.952 176.117 -0.070 0.000 1.286 103 I CA 0.655 61.928 61.300 -0.045 0.000 1.449 103 I CB -0.217 37.763 38.000 -0.033 0.000 1.086 103 I HN 0.135 nan 8.210 nan 0.000 0.483 104 A N 0.289 123.062 122.820 -0.077 0.000 2.085 104 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 104 A C 2.073 179.534 177.584 -0.205 0.000 1.191 104 A CA 0.108 52.078 52.037 -0.111 0.000 0.799 104 A CB -0.076 18.887 19.000 -0.063 0.000 0.877 104 A HN 0.340 nan 8.150 nan 0.000 0.473 105 E N 0.391 120.503 120.200 -0.146 0.000 2.204 105 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 105 E C 1.845 178.283 176.600 -0.270 0.000 0.989 105 E CA 1.136 57.448 56.400 -0.146 0.000 0.824 105 E CB -0.096 29.589 29.700 -0.025 0.000 0.756 105 E HN 0.741 nan 8.360 nan 0.000 0.477 106 Q N 1.303 120.978 119.800 -0.209 0.000 1.775 106 Q HA 0.012 4.352 4.340 -0.000 0.000 0.303 106 Q C 0.509 176.372 176.000 -0.228 0.000 0.954 106 Q CA 0.391 56.102 55.803 -0.154 0.000 0.883 106 Q CB -0.255 28.434 28.738 -0.081 0.000 0.916 106 Q HN -0.015 nan 8.270 nan 0.000 0.427 107 K N 2.266 122.567 120.400 -0.164 0.000 1.893 107 K HA -0.128 4.192 4.320 -0.000 0.000 0.231 107 K C 0.611 177.117 176.600 -0.156 0.000 1.196 107 K CA 0.017 56.233 56.287 -0.117 0.000 1.339 107 K CB -0.108 32.344 32.500 -0.079 0.000 0.907 107 K HN 0.360 nan 8.250 nan 0.000 0.351 108 H N 1.390 120.448 119.070 -0.019 0.000 2.361 108 H HA -0.007 4.549 4.556 -0.000 0.000 0.308 108 H C -0.664 174.640 175.328 -0.040 0.000 1.053 108 H CA 0.695 56.726 56.048 -0.029 0.000 1.377 108 H CB -0.491 29.253 29.762 -0.030 0.000 1.434 108 H HN 0.462 nan 8.280 nan 0.000 0.548 109 P HA -0.041 nan 4.420 nan 0.000 0.224 109 P C 0.950 178.256 177.300 0.011 0.000 1.157 109 P CA 0.956 64.075 63.100 0.030 0.000 0.799 109 P CB 0.370 32.083 31.700 0.023 0.000 0.809 110 D N 0.317 120.722 120.400 0.008 0.000 2.117 110 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 110 D C 1.059 177.357 176.300 -0.003 0.000 0.987 110 D CA 0.887 54.886 54.000 -0.002 0.000 0.829 110 D CB 0.023 40.817 40.800 -0.011 0.000 0.961 110 D HN 0.258 nan 8.370 nan 0.000 0.460 111 L N 0.995 122.216 121.223 -0.004 0.000 2.325 111 L HA 0.258 4.598 4.340 -0.000 0.000 0.279 111 L C 1.578 178.450 176.870 0.002 0.000 1.054 111 L CA -0.583 54.258 54.840 0.001 0.000 0.804 111 L CB 2.013 44.070 42.059 -0.003 0.000 1.200 111 L HN -0.181 nan 8.230 nan 0.000 0.436 112 L N 0.579 121.811 121.223 0.015 0.000 2.209 112 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 112 L C 1.365 178.261 176.870 0.043 0.000 1.094 112 L CA 0.095 54.944 54.840 0.015 0.000 0.790 112 L CB -0.362 41.729 42.059 0.054 0.000 0.932 112 L HN 0.771 nan 8.230 nan 0.000 0.447 113 S N -0.796 114.962 115.700 0.097 0.000 2.554 113 S HA -0.085 4.385 4.470 -0.000 0.000 0.290 113 S C 0.534 175.245 174.600 0.184 0.000 1.309 113 S CA -0.127 58.186 58.200 0.187 0.000 1.047 113 S CB 0.280 63.550 63.200 0.117 0.000 0.828 113 S HN 0.094 nan 8.310 nan 0.000 0.509 114 Y N 1.018 121.336 120.300 0.030 0.000 2.190 114 Y HA 0.182 4.732 4.550 -0.000 0.000 0.290 114 Y C 1.486 177.409 175.900 0.039 0.000 1.115 114 Y CA 0.164 58.282 58.100 0.031 0.000 1.107 114 Y CB -0.717 37.754 38.460 0.018 0.000 1.033 114 Y HN 0.588 nan 8.280 nan 0.000 0.502 115 D N 0.454 120.986 120.400 0.220 0.000 2.363 115 D HA 0.034 4.674 4.640 -0.000 0.000 0.240 115 D C 1.306 177.670 176.300 0.106 0.000 1.236 115 D CA 0.210 54.286 54.000 0.127 0.000 0.927 115 D CB 1.073 41.925 40.800 0.086 0.000 1.150 115 D HN 0.091 nan 8.370 nan 0.000 0.458 116 L N 0.368 121.642 121.223 0.085 0.000 2.341 116 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 116 L C 2.424 179.321 176.870 0.044 0.000 1.115 116 L CA 0.596 55.478 54.840 0.070 0.000 0.820 116 L CB -0.437 41.663 42.059 0.068 0.000 0.944 116 L HN 0.348 nan 8.230 nan 0.000 0.452 117 T N -0.030 114.550 114.554 0.043 0.000 2.652 117 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 117 T C 1.698 176.415 174.700 0.028 0.000 1.039 117 T CA 1.674 63.792 62.100 0.030 0.000 1.153 117 T CB -0.295 68.589 68.868 0.027 0.000 0.863 117 T HN 0.354 nan 8.240 nan 0.000 0.428 118 N N 1.510 120.234 118.700 0.041 0.000 2.244 118 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 118 N C 2.212 177.741 175.510 0.032 0.000 1.016 118 N CA 1.073 54.148 53.050 0.040 0.000 0.866 118 N CB -0.441 38.084 38.487 0.062 0.000 0.980 118 N HN 0.426 nan 8.380 nan 0.000 0.430 119 A N 1.560 124.399 122.820 0.032 0.000 1.892 119 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 119 A C 2.463 180.044 177.584 -0.005 0.000 1.188 119 A CA 2.166 54.208 52.037 0.008 0.000 0.631 119 A CB -0.852 18.143 19.000 -0.008 0.000 0.822 119 A HN 0.343 nan 8.150 nan 0.000 0.447 120 A N -0.254 122.564 122.820 -0.003 0.000 1.877 120 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 120 A C 2.053 179.635 177.584 -0.004 0.000 1.186 120 A CA 1.852 53.884 52.037 -0.008 0.000 0.620 120 A CB -0.535 18.462 19.000 -0.006 0.000 0.822 120 A HN 0.577 nan 8.150 nan 0.000 0.443 121 K N -0.065 120.337 120.400 0.003 0.000 2.032 121 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 121 K C 1.952 178.554 176.600 0.004 0.000 1.054 121 K CA 2.119 58.409 56.287 0.005 0.000 0.941 121 K CB -0.402 32.105 32.500 0.012 0.000 0.720 121 K HN 0.680 nan 8.250 nan 0.000 0.449 122 E N 0.537 120.741 120.200 0.006 0.000 2.038 122 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 122 E C 2.205 178.803 176.600 -0.002 0.000 1.000 122 E CA 1.621 58.024 56.400 0.004 0.000 0.803 122 E CB -0.262 29.441 29.700 0.006 0.000 0.750 122 E HN 0.068 nan 8.360 nan 0.000 0.448 123 V N 1.453 121.362 119.914 -0.009 0.000 2.252 123 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 123 V C 2.215 178.301 176.094 -0.013 0.000 1.056 123 V CA 1.604 63.895 62.300 -0.014 0.000 1.022 123 V CB -0.531 31.279 31.823 -0.021 0.000 0.641 123 V HN 0.134 nan 8.190 nan 0.000 0.445 124 V N 1.029 120.935 119.914 -0.013 0.000 3.559 124 V HA 0.039 4.159 4.120 -0.000 0.000 0.272 124 V C 1.871 177.961 176.094 -0.007 0.000 1.235 124 V CA 1.433 63.725 62.300 -0.014 0.000 1.192 124 V CB -1.068 30.746 31.823 -0.014 0.000 0.930 124 V HN 0.589 nan 8.190 nan 0.000 0.492 125 G N -0.915 107.884 108.800 -0.003 0.000 3.192 125 G HA2 0.116 4.076 3.960 -0.000 0.000 0.239 125 G HA3 0.116 4.076 3.960 -0.000 0.000 0.239 125 G C 1.025 175.928 174.900 0.005 0.000 1.084 125 G CA 0.641 45.743 45.100 0.004 0.000 0.784 125 G HN 0.466 nan 8.290 nan 0.000 0.540 126 T N -0.703 113.851 114.554 0.001 0.000 2.986 126 T HA 0.038 4.388 4.350 -0.000 0.000 0.264 126 T C 2.115 176.816 174.700 0.002 0.000 0.964 126 T CA 0.292 62.395 62.100 0.004 0.000 0.895 126 T CB 0.080 68.949 68.868 0.001 0.000 1.163 126 T HN 0.296 nan 8.240 nan 0.000 0.517 127 C N 1.899 121.195 119.300 -0.008 0.000 2.675 127 C HA -0.005 4.455 4.460 -0.000 0.000 0.285 127 C C 2.789 177.768 174.990 -0.018 0.000 1.282 127 C CA 0.749 59.753 59.018 -0.024 0.000 1.708 127 C CB -1.390 26.324 27.740 -0.044 0.000 2.134 127 C HN 0.471 nan 8.230 nan 0.000 0.494 128 T N 1.884 116.431 114.554 -0.012 0.000 2.996 128 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 128 T C 1.272 176.043 174.700 0.118 0.000 1.126 128 T CA 1.520 63.644 62.100 0.041 0.000 1.103 128 T CB -0.508 68.393 68.868 0.055 0.000 0.870 128 T HN 0.732 nan 8.240 nan 0.000 0.528 129 S N 0.147 115.886 115.700 0.064 0.000 2.526 129 S HA 0.503 4.973 4.470 -0.000 0.000 0.247 129 S C 0.838 175.469 174.600 0.051 0.000 1.076 129 S CA -0.488 57.747 58.200 0.059 0.000 1.105 129 S CB -0.305 62.915 63.200 0.034 0.000 0.793 129 S HN 0.440 nan 8.310 nan 0.000 0.458 130 L N -1.045 120.220 121.223 0.070 0.000 3.174 130 L HA 0.443 4.783 4.340 -0.000 0.000 0.313 130 L C 0.986 177.906 176.870 0.083 0.000 1.021 130 L CA 0.091 54.960 54.840 0.048 0.000 1.269 130 L CB 0.186 42.253 42.059 0.014 0.000 2.173 130 L HN 0.478 nan 8.230 nan 0.000 0.591 131 G N 1.500 110.384 108.800 0.140 0.000 2.610 131 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.136 131 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.136 131 G C -0.447 174.376 174.900 -0.128 0.000 1.070 131 G CA -0.270 44.992 45.100 0.269 0.000 0.812 131 G HN -0.033 nan 8.290 nan 0.000 0.495 132 V N 1.836 121.595 119.914 -0.258 0.000 2.294 132 V HA 0.325 4.445 4.120 -0.000 0.000 0.258 132 V C 1.288 177.124 176.094 -0.431 0.000 1.080 132 V CA 0.079 62.208 62.300 -0.285 0.000 1.128 132 V CB 0.017 31.754 31.823 -0.143 0.000 1.323 132 V HN 0.501 nan 8.190 nan 0.000 0.498 133 T N 2.967 117.078 114.554 -0.738 0.000 2.716 133 T HA 0.334 4.684 4.350 -0.000 0.000 0.335 133 T C 0.073 174.591 174.700 -0.303 0.000 1.081 133 T CA 0.693 62.394 62.100 -0.665 0.000 1.073 133 T CB 0.708 69.191 68.868 -0.641 0.000 0.993 133 T HN 0.352 nan 8.240 nan 0.000 0.547 134 I N 0.407 120.856 120.570 -0.202 0.000 2.969 134 I HA 0.486 4.656 4.170 -0.000 0.000 0.307 134 I C -0.032 176.041 176.117 -0.074 0.000 1.149 134 I CA -0.977 60.255 61.300 -0.114 0.000 1.008 134 I CB 2.440 40.388 38.000 -0.086 0.000 1.232 134 I HN 0.813 nan 8.210 nan 0.000 0.435 135 E N 0.000 120.170 120.200 -0.050 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 135 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440