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 1vq4_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 0.000 174.897 174.900 -0.005 0.000 0.000 71 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 72 V N 4.779 124.690 119.914 -0.006 0.000 2.763 72 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 72 V C -1.188 174.900 176.094 -0.009 0.000 1.059 72 V CA -0.601 61.694 62.300 -0.008 0.000 1.138 72 V CB 0.582 32.398 31.823 -0.012 0.000 0.940 72 V HN 0.542 nan 8.190 nan 0.000 0.489 73 P HA 0.062 nan 4.420 nan 0.000 0.267 73 P C -2.419 174.875 177.300 -0.010 0.000 1.195 73 P CA -0.684 62.412 63.100 -0.008 0.000 0.773 73 P CB -0.442 31.254 31.700 -0.007 0.000 0.837 74 P HA -0.015 nan 4.420 nan 0.000 0.272 74 P C 0.783 178.076 177.300 -0.012 0.000 1.254 74 P CA 0.076 63.171 63.100 -0.009 0.000 0.795 74 P CB 0.276 31.973 31.700 -0.005 0.000 1.022 75 T N 0.752 115.298 114.554 -0.014 0.000 2.668 75 T HA -0.098 4.252 4.350 -0.000 0.000 0.258 75 T C 1.975 176.667 174.700 -0.012 0.000 1.051 75 T CA 1.949 64.038 62.100 -0.018 0.000 1.155 75 T CB -1.164 67.692 68.868 -0.020 0.000 0.864 75 T HN 0.522 nan 8.240 nan 0.000 0.413 76 A N 1.369 124.184 122.820 -0.008 0.000 2.023 76 A HA -0.299 4.021 4.320 -0.000 0.000 0.223 76 A C 2.120 179.706 177.584 0.003 0.000 1.180 76 A CA 2.346 54.381 52.037 -0.003 0.000 0.659 76 A CB -0.702 18.298 19.000 0.000 0.000 0.817 76 A HN 0.650 nan 8.150 nan 0.000 0.466 77 E N -0.883 119.319 120.200 0.003 0.000 2.075 77 E HA 0.103 4.453 4.350 -0.000 0.000 0.190 77 E C 1.909 178.512 176.600 0.006 0.000 0.969 77 E CA 0.424 56.829 56.400 0.008 0.000 0.815 77 E CB -0.203 29.501 29.700 0.005 0.000 0.776 77 E HN 0.570 nan 8.360 nan 0.000 0.457 78 L N 1.010 122.231 121.223 -0.003 0.000 2.137 78 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 78 L C 2.196 179.065 176.870 -0.002 0.000 1.085 78 L CA 1.080 55.916 54.840 -0.007 0.000 0.760 78 L CB -0.299 41.748 42.059 -0.019 0.000 0.893 78 L HN 0.239 nan 8.230 nan 0.000 0.434 79 I N -0.757 119.813 120.570 -0.001 0.000 2.277 79 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 79 I C 2.234 178.369 176.117 0.029 0.000 1.094 79 I CA 0.985 62.287 61.300 0.003 0.000 1.393 79 I CB -0.233 37.760 38.000 -0.011 0.000 1.078 79 I HN 0.110 nan 8.210 nan 0.000 0.417 80 K N 0.796 121.218 120.400 0.037 0.000 2.442 80 K HA -0.166 4.154 4.320 -0.000 0.000 0.199 80 K C 1.186 177.830 176.600 0.074 0.000 1.044 80 K CA 0.934 57.264 56.287 0.071 0.000 0.941 80 K CB -0.109 32.425 32.500 0.057 0.000 0.759 80 K HN 0.409 nan 8.250 nan 0.000 0.472 81 D N 0.792 121.219 120.400 0.046 0.000 2.278 81 D HA -0.075 4.564 4.640 -0.000 0.000 0.228 81 D C 1.658 177.984 176.300 0.044 0.000 1.020 81 D CA 0.878 54.898 54.000 0.034 0.000 0.922 81 D CB -0.052 40.758 40.800 0.017 0.000 1.051 81 D HN 0.171 nan 8.370 nan 0.000 0.452 82 E N 1.114 121.336 120.200 0.037 0.000 2.160 82 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 82 E C 2.006 178.652 176.600 0.076 0.000 0.991 82 E CA 0.881 57.305 56.400 0.039 0.000 0.810 82 E CB -0.036 29.676 29.700 0.021 0.000 0.742 82 E HN 0.157 nan 8.360 nan 0.000 0.466 83 A N 0.533 123.419 122.820 0.109 0.000 1.933 83 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 83 A C 1.980 179.800 177.584 0.393 0.000 1.175 83 A CA 1.418 53.581 52.037 0.211 0.000 0.628 83 A CB -0.646 18.454 19.000 0.167 0.000 0.814 83 A HN 0.389 nan 8.150 nan 0.000 0.444 84 G N -2.873 106.063 108.800 0.227 0.000 2.149 84 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 84 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 84 G C -0.168 174.627 174.900 -0.175 0.000 1.018 84 G CA 0.272 45.387 45.100 0.025 0.000 0.728 84 G HN 0.418 nan 8.290 nan 0.000 0.508 85 F N -0.909 119.040 119.950 -0.002 0.000 2.593 85 F HA 0.631 5.158 4.527 -0.000 0.000 0.320 85 F C 1.091 176.891 175.800 0.000 0.000 1.060 85 F CA -0.960 57.040 58.000 0.001 0.000 0.940 85 F CB 1.553 40.556 39.000 0.004 0.000 1.268 85 F HN 0.032 nan 8.300 nan 0.000 0.475 86 E N -0.479 119.818 120.200 0.162 0.000 2.134 86 E HA 0.138 4.488 4.350 -0.000 0.000 0.194 86 E C -0.110 176.547 176.600 0.096 0.000 0.937 86 E CA 0.388 56.844 56.400 0.092 0.000 0.874 86 E CB 0.137 29.864 29.700 0.045 0.000 0.853 86 E HN 0.459 nan 8.360 nan 0.000 0.471 87 T N 0.662 115.282 114.554 0.110 0.000 2.922 87 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 87 T C 0.444 175.196 174.700 0.086 0.000 1.005 87 T CA -0.344 61.806 62.100 0.084 0.000 1.061 87 T CB 1.570 70.481 68.868 0.071 0.000 1.007 87 T HN 0.227 nan 8.240 nan 0.000 0.502 88 G N 1.121 109.952 108.800 0.050 0.000 2.783 88 G HA2 0.531 4.491 3.960 -0.000 0.000 0.182 88 G HA3 0.531 4.491 3.960 -0.000 0.000 0.182 88 G C -0.271 174.645 174.900 0.028 0.000 1.516 88 G CA -0.492 44.625 45.100 0.028 0.000 1.079 88 G HN 0.858 nan 8.290 nan 0.000 0.573 89 S N -1.898 113.814 115.700 0.020 0.000 2.536 89 S HA 0.546 5.016 4.470 -0.000 0.000 0.298 89 S C 1.064 175.677 174.600 0.020 0.000 1.083 89 S CA 0.133 58.348 58.200 0.024 0.000 0.995 89 S CB 1.639 64.857 63.200 0.030 0.000 1.058 89 S HN 0.996 nan 8.310 nan 0.000 0.488 90 G N 0.303 109.114 108.800 0.017 0.000 2.470 90 G HA2 0.104 4.064 3.960 -0.000 0.000 0.220 90 G HA3 0.104 4.064 3.960 -0.000 0.000 0.220 90 G C 0.116 175.022 174.900 0.010 0.000 1.121 90 G CA 0.298 45.406 45.100 0.013 0.000 0.766 90 G HN 0.801 nan 8.290 nan 0.000 0.553 91 E N 0.453 120.660 120.200 0.011 0.000 2.646 91 E HA 0.170 4.520 4.350 -0.000 0.000 0.336 91 E C -2.794 173.818 176.600 0.020 0.000 1.027 91 E CA -1.632 54.773 56.400 0.009 0.000 0.765 91 E CB 2.652 32.350 29.700 -0.003 0.000 1.545 91 E HN 0.124 nan 8.360 nan 0.000 0.382 92 P HA -0.115 nan 4.420 nan 0.000 0.271 92 P C 0.352 177.716 177.300 0.106 0.000 1.233 92 P CA 0.345 63.492 63.100 0.079 0.000 0.789 92 P CB 1.242 32.977 31.700 0.059 0.000 0.951 93 Q N -0.793 119.156 119.800 0.248 0.000 2.217 93 Q HA -0.272 4.068 4.340 -0.000 0.000 0.170 93 Q C 0.546 176.533 176.000 -0.021 0.000 0.597 93 Q CA 2.122 58.123 55.803 0.329 0.000 1.426 93 Q CB -1.086 27.763 28.738 0.185 0.000 1.504 93 Q HN 0.660 nan 8.270 nan 0.000 0.860 94 E N -0.718 119.439 120.200 -0.072 0.000 2.465 94 E HA 0.105 4.455 4.350 -0.000 0.000 0.209 94 E C -0.506 175.971 176.600 -0.204 0.000 0.951 94 E CA 0.343 56.648 56.400 -0.157 0.000 0.997 94 E CB 0.724 30.381 29.700 -0.072 0.000 1.025 94 E HN 0.235 nan 8.360 nan 0.000 0.500 95 D N 0.810 121.134 120.400 -0.128 0.000 2.586 95 D HA 0.141 4.781 4.640 -0.000 0.000 0.254 95 D C -0.822 175.518 176.300 0.067 0.000 1.248 95 D CA -0.235 53.718 54.000 -0.079 0.000 0.843 95 D CB 0.047 40.831 40.800 -0.027 0.000 1.332 95 D HN 0.020 nan 8.370 nan 0.000 0.523 96 F N 0.529 120.448 119.950 -0.053 0.000 2.623 96 F HA -0.064 4.463 4.527 -0.000 0.000 0.383 96 F C 1.737 177.467 175.800 -0.117 0.000 1.077 96 F CA -0.229 57.721 58.000 -0.083 0.000 1.268 96 F CB 0.969 39.925 39.000 -0.073 0.000 1.053 96 F HN 0.043 nan 8.300 nan 0.000 0.571 97 V N 2.265 122.172 119.914 -0.011 0.000 3.612 97 V HA 0.341 4.461 4.120 -0.000 0.000 0.268 97 V C 0.565 176.256 176.094 -0.673 0.000 1.365 97 V CA 0.637 62.809 62.300 -0.213 0.000 1.044 97 V CB 0.237 31.958 31.823 -0.171 0.000 0.820 97 V HN 0.831 nan 8.190 nan 0.000 0.444 98 A N -0.994 121.483 122.820 -0.571 0.000 2.557 98 A HA 0.741 5.061 4.320 -0.000 0.000 0.292 98 A C -1.912 175.469 177.584 -0.338 0.000 1.139 98 A CA -0.487 51.121 52.037 -0.714 0.000 0.665 98 A CB 1.654 20.074 19.000 -0.967 0.000 1.285 98 A HN 0.084 nan 8.150 nan 0.000 0.433 99 D N -1.186 119.086 120.400 -0.213 0.000 2.732 99 D HA 0.840 5.480 4.640 -0.000 0.000 0.292 99 D C -1.215 175.034 176.300 -0.084 0.000 1.135 99 D CA -0.038 53.874 54.000 -0.146 0.000 1.071 99 D CB 1.945 42.689 40.800 -0.093 0.000 1.457 99 D HN 0.497 nan 8.370 nan 0.000 0.547 100 L N -0.130 121.049 121.223 -0.072 0.000 2.869 100 L HA 0.264 4.604 4.340 -0.000 0.000 0.265 100 L C -0.395 176.452 176.870 -0.040 0.000 1.011 100 L CA -0.729 54.085 54.840 -0.043 0.000 0.913 100 L CB 1.995 44.024 42.059 -0.051 0.000 1.490 100 L HN 0.505 nan 8.230 nan 0.000 0.410 101 S N -0.686 115.000 115.700 -0.024 0.000 2.758 101 S HA 0.574 5.044 4.470 -0.000 0.000 0.292 101 S C 0.782 175.369 174.600 -0.022 0.000 1.131 101 S CA -0.629 57.559 58.200 -0.020 0.000 0.997 101 S CB 1.747 64.941 63.200 -0.010 0.000 1.111 101 S HN 0.312 nan 8.310 nan 0.000 0.552 102 V N 1.179 121.082 119.914 -0.018 0.000 2.307 102 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 102 V C 2.234 178.322 176.094 -0.011 0.000 1.045 102 V CA 2.072 64.363 62.300 -0.015 0.000 1.024 102 V CB -1.027 30.790 31.823 -0.010 0.000 0.651 102 V HN 0.854 nan 8.190 nan 0.000 0.449 103 D N -0.122 120.274 120.400 -0.007 0.000 2.158 103 D HA -0.232 4.407 4.640 -0.000 0.000 0.197 103 D C 2.287 178.583 176.300 -0.007 0.000 0.995 103 D CA 1.452 55.450 54.000 -0.003 0.000 0.846 103 D CB -0.172 40.628 40.800 -0.001 0.000 0.941 103 D HN 0.560 nan 8.370 nan 0.000 0.456 104 Q N 0.238 120.033 119.800 -0.009 0.000 2.135 104 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 104 Q C 2.447 178.437 176.000 -0.018 0.000 0.981 104 Q CA 0.889 56.686 55.803 -0.011 0.000 0.856 104 Q CB 0.088 28.820 28.738 -0.010 0.000 0.902 104 Q HN 0.182 nan 8.270 nan 0.000 0.425 105 V N 1.007 120.908 119.914 -0.022 0.000 2.453 105 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 105 V C 1.887 177.964 176.094 -0.028 0.000 1.048 105 V CA 1.536 63.819 62.300 -0.028 0.000 1.049 105 V CB -0.349 31.456 31.823 -0.029 0.000 0.672 105 V HN 0.278 nan 8.190 nan 0.000 0.457 106 K N -0.109 120.281 120.400 -0.016 0.000 2.209 106 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 106 K C 2.222 178.813 176.600 -0.015 0.000 1.048 106 K CA 1.401 57.684 56.287 -0.007 0.000 0.940 106 K CB -0.144 32.360 32.500 0.006 0.000 0.729 106 K HN 0.577 nan 8.250 nan 0.000 0.451 107 Q N 0.468 120.256 119.800 -0.020 0.000 2.062 107 Q HA -0.014 4.326 4.340 -0.000 0.000 0.196 107 Q C 2.144 178.114 176.000 -0.050 0.000 0.967 107 Q CA 0.973 56.762 55.803 -0.023 0.000 0.832 107 Q CB -0.021 28.708 28.738 -0.014 0.000 0.899 107 Q HN 0.297 nan 8.270 nan 0.000 0.442 108 I N 0.988 121.526 120.570 -0.053 0.000 2.454 108 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 108 I C 2.273 178.316 176.117 -0.123 0.000 1.156 108 I CA 0.827 62.086 61.300 -0.069 0.000 1.433 108 I CB -0.339 37.630 38.000 -0.052 0.000 1.082 108 I HN 0.162 nan 8.210 nan 0.000 0.432 109 A N 0.458 123.193 122.820 -0.141 0.000 2.014 109 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 109 A C 2.167 179.399 177.584 -0.586 0.000 1.163 109 A CA 1.184 53.072 52.037 -0.248 0.000 0.652 109 A CB -0.340 18.583 19.000 -0.128 0.000 0.808 109 A HN 0.441 nan 8.150 nan 0.000 0.449 110 E N -0.325 119.666 120.200 -0.348 0.000 2.158 110 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 110 E C 2.006 178.494 176.600 -0.187 0.000 0.982 110 E CA 0.893 57.130 56.400 -0.272 0.000 0.823 110 E CB -0.136 29.581 29.700 0.028 0.000 0.766 110 E HN 0.724 nan 8.360 nan 0.000 0.468 111 Q N 0.300 120.009 119.800 -0.152 0.000 2.311 111 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 111 Q C 1.756 177.698 176.000 -0.096 0.000 0.954 111 Q CA 0.602 56.356 55.803 -0.082 0.000 0.885 111 Q CB 0.251 28.954 28.738 -0.058 0.000 0.963 111 Q HN -0.028 nan 8.270 nan 0.000 0.471 112 K N -0.467 119.825 120.400 -0.180 0.000 2.352 112 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 112 K C 1.490 178.036 176.600 -0.090 0.000 1.038 112 K CA 0.244 56.453 56.287 -0.129 0.000 1.023 112 K CB 0.179 32.602 32.500 -0.128 0.000 0.840 112 K HN 0.284 nan 8.250 nan 0.000 0.519 113 H N 1.473 120.531 119.070 -0.020 0.000 2.312 113 H HA -0.172 4.384 4.556 -0.000 0.000 0.285 113 H C -0.832 174.472 175.328 -0.040 0.000 1.120 113 H CA 2.083 58.113 56.048 -0.031 0.000 1.179 113 H CB -1.617 28.127 29.762 -0.030 0.000 1.349 113 H HN 0.248 nan 8.280 nan 0.000 0.473 114 P HA -0.117 nan 4.420 nan 0.000 0.215 114 P C 0.959 178.264 177.300 0.009 0.000 1.153 114 P CA 1.610 64.729 63.100 0.031 0.000 0.853 114 P CB 0.043 31.755 31.700 0.021 0.000 0.788 115 D N -0.384 120.019 120.400 0.004 0.000 2.317 115 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 115 D C 1.146 177.443 176.300 -0.005 0.000 0.966 115 D CA 0.541 54.538 54.000 -0.006 0.000 0.876 115 D CB 0.124 40.917 40.800 -0.012 0.000 0.927 115 D HN 0.280 nan 8.370 nan 0.000 0.519 116 L N 0.352 121.577 121.223 0.004 0.000 2.375 116 L HA 0.314 4.654 4.340 -0.000 0.000 0.268 116 L C 1.505 178.374 176.870 -0.002 0.000 1.058 116 L CA -0.640 54.205 54.840 0.009 0.000 0.803 116 L CB 1.734 43.807 42.059 0.024 0.000 1.212 116 L HN -0.252 nan 8.230 nan 0.000 0.451 117 L N 0.006 121.229 121.223 -0.000 0.000 2.408 117 L HA 0.070 4.410 4.340 -0.000 0.000 0.215 117 L C 1.085 177.937 176.870 -0.032 0.000 1.081 117 L CA 0.047 54.869 54.840 -0.029 0.000 0.840 117 L CB 0.154 42.225 42.059 0.020 0.000 1.002 117 L HN 0.728 nan 8.230 nan 0.000 0.468 118 S N -0.523 115.211 115.700 0.057 0.000 2.575 118 S HA -0.085 4.385 4.470 -0.000 0.000 0.295 118 S C 0.423 175.085 174.600 0.103 0.000 1.267 118 S CA -0.172 58.110 58.200 0.137 0.000 1.074 118 S CB 0.017 63.289 63.200 0.121 0.000 0.829 118 S HN 0.150 nan 8.310 nan 0.000 0.497 119 Y N 0.716 121.024 120.300 0.013 0.000 2.578 119 Y HA 0.209 4.759 4.550 -0.000 0.000 0.297 119 Y C 0.660 176.548 175.900 -0.019 0.000 1.176 119 Y CA -0.184 57.911 58.100 -0.008 0.000 1.315 119 Y CB -0.075 38.380 38.460 -0.009 0.000 1.031 119 Y HN 0.623 nan 8.280 nan 0.000 0.524 120 D N -1.346 119.139 120.400 0.142 0.000 2.645 120 D HA 0.289 4.929 4.640 -0.000 0.000 0.228 120 D C 0.804 177.167 176.300 0.105 0.000 1.148 120 D CA -0.494 53.557 54.000 0.084 0.000 0.860 120 D CB 1.993 42.840 40.800 0.077 0.000 1.548 120 D HN -0.054 nan 8.370 nan 0.000 0.460 121 L N 0.109 121.394 121.223 0.104 0.000 2.201 121 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 121 L C 2.201 179.139 176.870 0.112 0.000 1.105 121 L CA 0.963 55.917 54.840 0.190 0.000 0.775 121 L CB -0.701 41.453 42.059 0.158 0.000 0.913 121 L HN 0.369 nan 8.230 nan 0.000 0.440 122 T N 0.175 114.774 114.554 0.075 0.000 2.580 122 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 122 T C 1.736 176.466 174.700 0.049 0.000 1.063 122 T CA 1.818 63.949 62.100 0.050 0.000 1.170 122 T CB -0.316 68.575 68.868 0.039 0.000 0.863 122 T HN 0.372 nan 8.240 nan 0.000 0.418 123 N N 1.458 120.195 118.700 0.061 0.000 2.244 123 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 123 N C 2.163 177.707 175.510 0.057 0.000 1.016 123 N CA 1.096 54.180 53.050 0.058 0.000 0.866 123 N CB -0.428 38.105 38.487 0.076 0.000 0.980 123 N HN 0.419 nan 8.380 nan 0.000 0.430 124 A N 1.525 124.393 122.820 0.078 0.000 1.883 124 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 124 A C 2.468 180.058 177.584 0.011 0.000 1.186 124 A CA 1.981 54.054 52.037 0.059 0.000 0.624 124 A CB -0.838 18.230 19.000 0.113 0.000 0.822 124 A HN 0.321 nan 8.150 nan 0.000 0.444 125 A N -0.053 122.777 122.820 0.016 0.000 1.883 125 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 125 A C 2.079 179.659 177.584 -0.006 0.000 1.186 125 A CA 1.954 53.989 52.037 -0.004 0.000 0.624 125 A CB -0.550 18.452 19.000 0.004 0.000 0.822 125 A HN 0.578 nan 8.150 nan 0.000 0.444 126 K N -0.201 120.202 120.400 0.006 0.000 2.034 126 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 126 K C 1.990 178.589 176.600 -0.002 0.000 1.051 126 K CA 1.986 58.275 56.287 0.003 0.000 0.931 126 K CB -0.328 32.180 32.500 0.013 0.000 0.715 126 K HN 0.677 nan 8.250 nan 0.000 0.446 127 E N 0.499 120.700 120.200 0.002 0.000 2.023 127 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 127 E C 2.170 178.761 176.600 -0.015 0.000 1.003 127 E CA 1.572 57.970 56.400 -0.002 0.000 0.809 127 E CB -0.233 29.468 29.700 0.002 0.000 0.755 127 E HN 0.036 nan 8.360 nan 0.000 0.449 128 V N 1.306 121.205 119.914 -0.024 0.000 2.282 128 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 128 V C 2.386 178.461 176.094 -0.033 0.000 1.057 128 V CA 1.650 63.930 62.300 -0.034 0.000 1.032 128 V CB -0.516 31.280 31.823 -0.045 0.000 0.645 128 V HN 0.147 nan 8.190 nan 0.000 0.447 129 V N 0.837 120.733 119.914 -0.031 0.000 2.759 129 V HA -0.112 4.008 4.120 -0.000 0.000 0.256 129 V C 2.489 178.563 176.094 -0.034 0.000 1.080 129 V CA 1.779 64.057 62.300 -0.037 0.000 1.101 129 V CB -1.201 30.602 31.823 -0.033 0.000 0.698 129 V HN 0.626 nan 8.190 nan 0.000 0.477 130 G N -0.455 108.331 108.800 -0.023 0.000 2.484 130 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 130 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 130 G C 1.548 176.437 174.900 -0.018 0.000 1.130 130 G CA 1.203 46.293 45.100 -0.017 0.000 0.784 130 G HN 0.492 nan 8.290 nan 0.000 0.543 131 T N -0.108 114.433 114.554 -0.022 0.000 3.057 131 T HA 0.002 4.352 4.350 -0.000 0.000 0.254 131 T C 2.301 176.984 174.700 -0.029 0.000 1.094 131 T CA 0.423 62.510 62.100 -0.020 0.000 1.088 131 T CB -0.072 68.785 68.868 -0.019 0.000 0.934 131 T HN 0.333 nan 8.240 nan 0.000 0.497 132 C N 1.759 121.033 119.300 -0.043 0.000 3.083 132 C HA -0.041 4.419 4.460 -0.000 0.000 0.291 132 C C 2.868 177.813 174.990 -0.074 0.000 1.277 132 C CA 0.747 59.726 59.018 -0.066 0.000 1.748 132 C CB -1.323 26.366 27.740 -0.085 0.000 2.149 132 C HN 0.442 nan 8.230 nan 0.000 0.480 133 T N 1.831 116.334 114.554 -0.085 0.000 2.946 133 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 133 T C 1.399 176.095 174.700 -0.007 0.000 1.129 133 T CA 1.663 63.717 62.100 -0.077 0.000 1.103 133 T CB -0.527 68.305 68.868 -0.060 0.000 0.839 133 T HN 0.753 nan 8.240 nan 0.000 0.544 134 S N 0.021 115.715 115.700 -0.011 0.000 2.660 134 S HA 0.356 4.826 4.470 -0.000 0.000 0.227 134 S C 1.151 175.755 174.600 0.007 0.000 0.948 134 S CA -0.283 57.922 58.200 0.007 0.000 0.948 134 S CB -0.249 62.952 63.200 0.001 0.000 0.779 134 S HN 0.497 nan 8.310 nan 0.000 0.487 135 L N -0.845 120.377 121.223 -0.001 0.000 3.316 135 L HA 0.469 4.809 4.340 -0.000 0.000 0.300 135 L C 1.191 178.062 176.870 0.002 0.000 1.128 135 L CA 0.112 54.949 54.840 -0.005 0.000 1.111 135 L CB 0.219 42.263 42.059 -0.025 0.000 1.687 135 L HN 0.433 nan 8.230 nan 0.000 0.594 136 G N 1.507 110.310 108.800 0.005 0.000 2.237 136 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.153 136 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.153 136 G C -0.219 174.592 174.900 -0.149 0.000 1.039 136 G CA -0.207 44.928 45.100 0.058 0.000 0.719 136 G HN 0.008 nan 8.290 nan 0.000 0.491 137 V N 2.232 122.015 119.914 -0.219 0.000 2.204 137 V HA 0.360 4.480 4.120 -0.000 0.000 0.264 137 V C 1.244 177.131 176.094 -0.345 0.000 1.106 137 V CA 0.110 62.252 62.300 -0.263 0.000 0.947 137 V CB 0.102 31.823 31.823 -0.170 0.000 1.164 137 V HN 0.426 nan 8.190 nan 0.000 0.461 138 T N 3.891 118.116 114.554 -0.550 0.000 2.616 138 T HA 0.442 4.792 4.350 -0.000 0.000 0.327 138 T C 0.152 174.677 174.700 -0.293 0.000 1.049 138 T CA 0.447 62.202 62.100 -0.574 0.000 1.022 138 T CB 0.802 69.221 68.868 -0.749 0.000 1.009 138 T HN 0.360 nan 8.240 nan 0.000 0.535 139 I N 0.063 120.502 120.570 -0.217 0.000 3.264 139 I HA 0.612 4.782 4.170 -0.000 0.000 0.315 139 I C -0.409 175.656 176.117 -0.088 0.000 1.154 139 I CA -1.072 60.152 61.300 -0.127 0.000 0.962 139 I CB 2.483 40.423 38.000 -0.099 0.000 1.265 139 I HN 0.871 nan 8.210 nan 0.000 0.463 140 E N 0.000 120.166 120.200 -0.056 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 140 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440