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 1vqp_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 -0.003 0.000 0.000 72 V N 4.221 124.132 119.914 -0.006 0.000 2.832 72 V HA 0.126 4.246 4.120 -0.000 0.000 0.299 72 V C -1.091 174.996 176.094 -0.010 0.000 1.201 72 V CA -0.050 62.244 62.300 -0.010 0.000 1.325 72 V CB -0.102 31.712 31.823 -0.016 0.000 0.871 72 V HN 0.620 nan 8.190 nan 0.000 0.509 73 P HA 0.062 nan 4.420 nan 0.000 0.271 73 P C -2.382 174.912 177.300 -0.010 0.000 1.212 73 P CA -0.679 62.416 63.100 -0.008 0.000 0.788 73 P CB -0.427 31.269 31.700 -0.007 0.000 0.865 74 P HA 0.040 nan 4.420 nan 0.000 0.275 74 P C 0.774 178.069 177.300 -0.008 0.000 1.266 74 P CA -0.026 63.070 63.100 -0.007 0.000 0.793 74 P CB 0.257 31.956 31.700 -0.003 0.000 1.074 75 T N 0.510 115.059 114.554 -0.008 0.000 2.668 75 T HA -0.119 4.231 4.350 -0.000 0.000 0.262 75 T C 1.972 176.670 174.700 -0.004 0.000 1.045 75 T CA 1.990 64.084 62.100 -0.010 0.000 1.152 75 T CB -1.123 67.740 68.868 -0.009 0.000 0.864 75 T HN 0.515 nan 8.240 nan 0.000 0.419 76 A N 1.568 124.388 122.820 -0.001 0.000 1.985 76 A HA -0.310 4.010 4.320 -0.000 0.000 0.223 76 A C 2.158 179.747 177.584 0.009 0.000 1.189 76 A CA 2.389 54.429 52.037 0.004 0.000 0.658 76 A CB -0.715 18.288 19.000 0.006 0.000 0.820 76 A HN 0.630 nan 8.150 nan 0.000 0.464 77 E N -0.523 119.681 120.200 0.007 0.000 2.042 77 E HA 0.069 4.419 4.350 -0.000 0.000 0.189 77 E C 1.893 178.499 176.600 0.009 0.000 0.974 77 E CA 0.704 57.110 56.400 0.010 0.000 0.806 77 E CB -0.284 29.420 29.700 0.007 0.000 0.769 77 E HN 0.557 nan 8.360 nan 0.000 0.451 78 L N 1.008 122.232 121.223 0.001 0.000 2.270 78 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 78 L C 2.106 178.977 176.870 0.003 0.000 1.107 78 L CA 0.900 55.738 54.840 -0.003 0.000 0.772 78 L CB -0.469 41.581 42.059 -0.015 0.000 0.902 78 L HN 0.239 nan 8.230 nan 0.000 0.439 79 I N -0.622 119.952 120.570 0.007 0.000 2.339 79 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 79 I C 2.088 178.228 176.117 0.037 0.000 1.096 79 I CA 0.868 62.175 61.300 0.012 0.000 1.408 79 I CB -0.192 37.810 38.000 0.003 0.000 1.092 79 I HN 0.079 nan 8.210 nan 0.000 0.423 80 K N 1.012 121.439 120.400 0.045 0.000 2.585 80 K HA -0.117 4.203 4.320 -0.000 0.000 0.194 80 K C 0.893 177.538 176.600 0.075 0.000 1.037 80 K CA 0.716 57.050 56.287 0.078 0.000 0.964 80 K CB -0.082 32.459 32.500 0.067 0.000 0.787 80 K HN 0.407 nan 8.250 nan 0.000 0.488 81 D N 0.923 121.352 120.400 0.048 0.000 2.394 81 D HA -0.064 4.576 4.640 -0.000 0.000 0.237 81 D C 1.415 177.738 176.300 0.039 0.000 1.028 81 D CA 0.789 54.809 54.000 0.033 0.000 0.937 81 D CB -0.094 40.716 40.800 0.016 0.000 1.072 81 D HN 0.174 nan 8.370 nan 0.000 0.457 82 E N 1.007 121.227 120.200 0.034 0.000 2.409 82 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 82 E C 1.754 178.394 176.600 0.067 0.000 1.024 82 E CA 0.406 56.827 56.400 0.035 0.000 0.861 82 E CB 0.104 29.816 29.700 0.019 0.000 0.788 82 E HN 0.147 nan 8.360 nan 0.000 0.521 83 A N 0.425 123.308 122.820 0.105 0.000 1.975 83 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 83 A C 1.995 179.786 177.584 0.345 0.000 1.170 83 A CA 1.071 53.229 52.037 0.201 0.000 0.656 83 A CB -0.257 18.851 19.000 0.181 0.000 0.821 83 A HN 0.336 nan 8.150 nan 0.000 0.449 84 G N -2.787 106.125 108.800 0.187 0.000 2.141 84 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 84 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 84 G C -0.049 174.731 174.900 -0.201 0.000 0.982 84 G CA 0.382 45.474 45.100 -0.014 0.000 0.662 84 G HN 0.383 nan 8.290 nan 0.000 0.527 85 F N -0.583 119.368 119.950 0.002 0.000 2.575 85 F HA 0.703 5.230 4.527 -0.000 0.000 0.330 85 F C 1.237 177.040 175.800 0.004 0.000 1.056 85 F CA -0.943 57.060 58.000 0.005 0.000 0.964 85 F CB 1.360 40.366 39.000 0.010 0.000 1.258 85 F HN -0.035 nan 8.300 nan 0.000 0.484 86 E N -0.575 119.736 120.200 0.185 0.000 2.206 86 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 86 E C -0.038 176.619 176.600 0.096 0.000 0.935 86 E CA 0.621 57.082 56.400 0.102 0.000 0.875 86 E CB 0.283 30.018 29.700 0.058 0.000 0.841 86 E HN 0.533 nan 8.360 nan 0.000 0.477 87 T N -0.478 114.142 114.554 0.110 0.000 2.938 87 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 87 T C 0.423 175.160 174.700 0.062 0.000 1.028 87 T CA -0.473 61.671 62.100 0.072 0.000 1.005 87 T CB 1.563 70.466 68.868 0.058 0.000 1.157 87 T HN 0.187 nan 8.240 nan 0.000 0.550 88 G N 0.700 109.519 108.800 0.032 0.000 2.695 88 G HA2 0.554 4.514 3.960 -0.000 0.000 0.213 88 G HA3 0.554 4.514 3.960 -0.000 0.000 0.213 88 G C -0.537 174.366 174.900 0.005 0.000 1.406 88 G CA -0.570 44.536 45.100 0.009 0.000 1.049 88 G HN 0.862 nan 8.290 nan 0.000 0.573 89 S N -1.589 114.110 115.700 -0.000 0.000 2.482 89 S HA 0.522 4.992 4.470 -0.000 0.000 0.303 89 S C 1.196 175.797 174.600 0.001 0.000 1.091 89 S CA 0.122 58.321 58.200 -0.001 0.000 1.057 89 S CB 1.563 64.760 63.200 -0.005 0.000 1.031 89 S HN 1.051 nan 8.310 nan 0.000 0.485 90 G N 0.989 109.788 108.800 -0.001 0.000 2.475 90 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 90 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 90 G C 0.181 175.078 174.900 -0.006 0.000 1.125 90 G CA 0.595 45.694 45.100 -0.002 0.000 0.755 90 G HN 0.800 nan 8.290 nan 0.000 0.565 91 E N 0.392 120.585 120.200 -0.012 0.000 2.317 91 E HA 0.218 4.568 4.350 -0.000 0.000 0.270 91 E C -2.790 173.801 176.600 -0.016 0.000 0.899 91 E CA -1.859 54.532 56.400 -0.016 0.000 0.814 91 E CB 3.040 32.724 29.700 -0.027 0.000 1.296 91 E HN 0.106 nan 8.360 nan 0.000 0.404 92 P HA -0.027 nan 4.420 nan 0.000 0.274 92 P C 0.250 177.575 177.300 0.043 0.000 1.246 92 P CA 0.158 63.281 63.100 0.040 0.000 0.795 92 P CB 1.524 33.252 31.700 0.046 0.000 1.006 93 Q N -0.900 118.993 119.800 0.155 0.000 2.204 93 Q HA -0.283 4.057 4.340 -0.000 0.000 0.158 93 Q C 0.836 176.685 176.000 -0.251 0.000 0.604 93 Q CA 2.166 58.088 55.803 0.199 0.000 1.414 93 Q CB -1.040 27.779 28.738 0.136 0.000 1.448 93 Q HN 0.628 nan 8.270 nan 0.000 0.905 94 E N -0.523 119.535 120.200 -0.237 0.000 2.290 94 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 94 E C -0.379 176.004 176.600 -0.362 0.000 0.948 94 E CA 0.505 56.731 56.400 -0.290 0.000 0.895 94 E CB 0.510 30.124 29.700 -0.143 0.000 0.865 94 E HN 0.252 nan 8.360 nan 0.000 0.486 95 D N 0.869 121.119 120.400 -0.251 0.000 2.408 95 D HA 0.156 4.796 4.640 -0.000 0.000 0.261 95 D C -1.000 175.284 176.300 -0.027 0.000 1.190 95 D CA -0.245 53.657 54.000 -0.163 0.000 0.910 95 D CB 0.353 41.108 40.800 -0.075 0.000 1.097 95 D HN 0.044 nan 8.370 nan 0.000 0.522 96 F N 1.626 121.536 119.950 -0.067 0.000 2.512 96 F HA -0.024 4.503 4.527 -0.000 0.000 0.350 96 F C 1.901 177.607 175.800 -0.156 0.000 1.212 96 F CA -0.720 57.222 58.000 -0.097 0.000 1.099 96 F CB 0.661 39.616 39.000 -0.075 0.000 1.238 96 F HN 0.109 nan 8.300 nan 0.000 0.600 97 V N 3.082 122.976 119.914 -0.034 0.000 2.307 97 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 97 V C 1.248 176.935 176.094 -0.678 0.000 1.045 97 V CA 1.705 63.826 62.300 -0.299 0.000 1.024 97 V CB -0.467 31.176 31.823 -0.301 0.000 0.651 97 V HN 0.738 nan 8.190 nan 0.000 0.449 98 A N -1.385 121.114 122.820 -0.535 0.000 2.524 98 A HA 0.694 5.014 4.320 -0.000 0.000 0.286 98 A C -1.414 176.032 177.584 -0.230 0.000 1.203 98 A CA -0.661 51.062 52.037 -0.523 0.000 0.736 98 A CB 1.495 20.163 19.000 -0.553 0.000 1.322 98 A HN 0.243 nan 8.150 nan 0.000 0.424 99 D N -0.731 119.595 120.400 -0.123 0.000 2.531 99 D HA 0.725 5.365 4.640 -0.000 0.000 0.244 99 D C -1.391 174.875 176.300 -0.057 0.000 1.090 99 D CA -0.046 53.891 54.000 -0.106 0.000 0.989 99 D CB 1.963 42.722 40.800 -0.069 0.000 1.433 99 D HN 0.386 nan 8.370 nan 0.000 0.492 100 L N 1.120 122.305 121.223 -0.064 0.000 2.639 100 L HA 0.161 4.501 4.340 -0.000 0.000 0.264 100 L C 0.188 177.035 176.870 -0.038 0.000 0.948 100 L CA -0.755 54.062 54.840 -0.038 0.000 0.912 100 L CB 1.992 44.026 42.059 -0.042 0.000 1.294 100 L HN 0.402 nan 8.230 nan 0.000 0.412 101 S N 1.204 116.891 115.700 -0.022 0.000 2.576 101 S HA 0.192 4.662 4.470 -0.000 0.000 0.272 101 S C 1.255 175.843 174.600 -0.020 0.000 1.352 101 S CA -0.652 57.536 58.200 -0.020 0.000 1.021 101 S CB 1.421 64.615 63.200 -0.009 0.000 0.887 101 S HN 0.328 nan 8.310 nan 0.000 0.542 102 V N 1.382 121.285 119.914 -0.018 0.000 2.332 102 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 102 V C 2.330 178.418 176.094 -0.009 0.000 1.055 102 V CA 2.198 64.489 62.300 -0.015 0.000 1.038 102 V CB -0.999 30.817 31.823 -0.011 0.000 0.651 102 V HN 0.866 nan 8.190 nan 0.000 0.450 103 D N -0.239 120.158 120.400 -0.006 0.000 2.117 103 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 103 D C 2.311 178.608 176.300 -0.005 0.000 0.987 103 D CA 1.401 55.399 54.000 -0.002 0.000 0.829 103 D CB -0.161 40.639 40.800 -0.000 0.000 0.961 103 D HN 0.549 nan 8.370 nan 0.000 0.460 104 Q N 0.287 120.082 119.800 -0.007 0.000 2.135 104 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 104 Q C 2.371 178.362 176.000 -0.014 0.000 0.981 104 Q CA 0.929 56.727 55.803 -0.009 0.000 0.856 104 Q CB 0.079 28.813 28.738 -0.007 0.000 0.902 104 Q HN 0.168 nan 8.270 nan 0.000 0.425 105 V N 0.816 120.721 119.914 -0.016 0.000 2.871 105 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 105 V C 1.768 177.852 176.094 -0.017 0.000 1.082 105 V CA 1.416 63.705 62.300 -0.020 0.000 1.105 105 V CB -0.324 31.487 31.823 -0.020 0.000 0.713 105 V HN 0.269 nan 8.190 nan 0.000 0.473 106 K N -0.120 120.274 120.400 -0.009 0.000 2.155 106 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 106 K C 2.233 178.827 176.600 -0.011 0.000 1.052 106 K CA 1.086 57.373 56.287 0.001 0.000 0.948 106 K CB -0.085 32.422 32.500 0.011 0.000 0.728 106 K HN 0.550 nan 8.250 nan 0.000 0.448 107 Q N 0.654 120.442 119.800 -0.020 0.000 2.033 107 Q HA -0.030 4.310 4.340 -0.000 0.000 0.196 107 Q C 2.205 178.163 176.000 -0.069 0.000 0.970 107 Q CA 1.035 56.818 55.803 -0.033 0.000 0.828 107 Q CB -0.084 28.642 28.738 -0.020 0.000 0.895 107 Q HN 0.263 nan 8.270 nan 0.000 0.440 108 I N 1.216 121.750 120.570 -0.059 0.000 2.151 108 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 108 I C 2.447 178.489 176.117 -0.124 0.000 1.080 108 I CA 1.156 62.413 61.300 -0.073 0.000 1.339 108 I CB -0.545 37.427 38.000 -0.047 0.000 1.039 108 I HN 0.175 nan 8.210 nan 0.000 0.409 109 A N 0.304 123.054 122.820 -0.116 0.000 2.024 109 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 109 A C 2.155 179.462 177.584 -0.461 0.000 1.164 109 A CA 1.741 53.684 52.037 -0.156 0.000 0.643 109 A CB -0.555 18.418 19.000 -0.046 0.000 0.806 109 A HN 0.530 nan 8.150 nan 0.000 0.451 110 E N -0.735 119.188 120.200 -0.461 0.000 2.230 110 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 110 E C 2.094 178.328 176.600 -0.611 0.000 0.987 110 E CA 0.859 56.782 56.400 -0.794 0.000 0.841 110 E CB -0.101 29.519 29.700 -0.133 0.000 0.783 110 E HN 0.757 nan 8.360 nan 0.000 0.481 111 Q N 0.543 120.156 119.800 -0.312 0.000 2.245 111 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 111 Q C 1.213 177.123 176.000 -0.151 0.000 0.955 111 Q CA 0.764 56.468 55.803 -0.165 0.000 0.870 111 Q CB 0.189 28.869 28.738 -0.096 0.000 0.945 111 Q HN 0.017 nan 8.270 nan 0.000 0.461 112 K N -0.186 120.093 120.400 -0.201 0.000 2.437 112 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 112 K C 0.733 177.299 176.600 -0.057 0.000 1.026 112 K CA -0.166 56.058 56.287 -0.105 0.000 1.153 112 K CB 0.380 32.836 32.500 -0.074 0.000 0.863 112 K HN 0.206 nan 8.250 nan 0.000 0.502 113 H N 1.180 120.242 119.070 -0.013 0.000 2.426 113 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 113 H C -0.728 174.582 175.328 -0.029 0.000 1.107 113 H CA 1.089 57.125 56.048 -0.020 0.000 1.298 113 H CB -0.977 28.774 29.762 -0.019 0.000 1.377 113 H HN 0.339 nan 8.280 nan 0.000 0.519 114 P HA -0.039 nan 4.420 nan 0.000 0.219 114 P C 0.820 178.127 177.300 0.012 0.000 1.154 114 P CA 1.040 64.160 63.100 0.034 0.000 0.826 114 P CB 0.336 32.051 31.700 0.024 0.000 0.795 115 D N 0.016 120.422 120.400 0.010 0.000 2.277 115 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 115 D C 1.090 177.392 176.300 0.004 0.000 0.962 115 D CA 0.555 54.556 54.000 0.002 0.000 0.865 115 D CB 0.216 41.013 40.800 -0.004 0.000 0.939 115 D HN 0.271 nan 8.370 nan 0.000 0.510 116 L N 0.743 121.974 121.223 0.014 0.000 2.360 116 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 116 L C 1.559 178.431 176.870 0.004 0.000 1.057 116 L CA -0.588 54.262 54.840 0.018 0.000 0.803 116 L CB 1.836 43.917 42.059 0.037 0.000 1.207 116 L HN -0.247 nan 8.230 nan 0.000 0.445 117 L N 0.450 121.677 121.223 0.006 0.000 2.375 117 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 117 L C 1.314 178.174 176.870 -0.016 0.000 1.108 117 L CA 0.037 54.867 54.840 -0.017 0.000 0.830 117 L CB -0.158 41.913 42.059 0.020 0.000 0.959 117 L HN 0.769 nan 8.230 nan 0.000 0.457 118 S N -0.948 114.786 115.700 0.057 0.000 2.561 118 S HA -0.083 4.387 4.470 -0.000 0.000 0.294 118 S C 0.588 175.248 174.600 0.100 0.000 1.294 118 S CA -0.097 58.186 58.200 0.140 0.000 1.055 118 S CB 0.268 63.537 63.200 0.115 0.000 0.819 118 S HN 0.113 nan 8.310 nan 0.000 0.503 119 Y N 0.806 121.108 120.300 0.003 0.000 2.301 119 Y HA 0.191 4.741 4.550 -0.000 0.000 0.295 119 Y C 1.167 177.054 175.900 -0.022 0.000 1.119 119 Y CA 0.280 58.373 58.100 -0.012 0.000 1.162 119 Y CB -0.147 38.306 38.460 -0.011 0.000 1.046 119 Y HN 0.603 nan 8.280 nan 0.000 0.538 120 D N -0.192 120.310 120.400 0.169 0.000 2.332 120 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 120 D C 1.214 177.557 176.300 0.072 0.000 1.050 120 D CA -0.322 53.728 54.000 0.083 0.000 0.970 120 D CB 1.843 42.682 40.800 0.065 0.000 1.141 120 D HN 0.015 nan 8.370 nan 0.000 0.485 121 L N 0.208 121.467 121.223 0.059 0.000 2.217 121 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 121 L C 2.307 179.224 176.870 0.079 0.000 1.107 121 L CA 0.857 55.757 54.840 0.100 0.000 0.783 121 L CB -0.667 41.452 42.059 0.099 0.000 0.919 121 L HN 0.371 nan 8.230 nan 0.000 0.442 122 T N 0.050 114.637 114.554 0.055 0.000 2.635 122 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 122 T C 1.741 176.466 174.700 0.043 0.000 1.040 122 T CA 1.799 63.923 62.100 0.041 0.000 1.156 122 T CB -0.299 68.587 68.868 0.030 0.000 0.863 122 T HN 0.370 nan 8.240 nan 0.000 0.430 123 N N 1.449 120.181 118.700 0.054 0.000 2.142 123 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 123 N C 2.294 177.838 175.510 0.056 0.000 1.023 123 N CA 1.228 54.311 53.050 0.054 0.000 0.852 123 N CB -0.563 37.968 38.487 0.072 0.000 0.998 123 N HN 0.413 nan 8.380 nan 0.000 0.424 124 A N 1.465 124.330 122.820 0.074 0.000 1.958 124 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 124 A C 2.423 180.032 177.584 0.041 0.000 1.178 124 A CA 2.141 54.222 52.037 0.073 0.000 0.642 124 A CB -0.774 18.301 19.000 0.125 0.000 0.816 124 A HN 0.366 nan 8.150 nan 0.000 0.453 125 A N -0.130 122.713 122.820 0.038 0.000 1.858 125 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 125 A C 2.049 179.639 177.584 0.011 0.000 1.190 125 A CA 1.784 53.832 52.037 0.018 0.000 0.617 125 A CB -0.546 18.465 19.000 0.018 0.000 0.827 125 A HN 0.549 nan 8.150 nan 0.000 0.443 126 K N -0.036 120.374 120.400 0.016 0.000 2.173 126 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 126 K C 1.867 178.473 176.600 0.010 0.000 1.046 126 K CA 1.817 58.111 56.287 0.012 0.000 0.929 126 K CB -0.229 32.281 32.500 0.016 0.000 0.720 126 K HN 0.685 nan 8.250 nan 0.000 0.453 127 E N 0.271 120.480 120.200 0.015 0.000 2.028 127 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 127 E C 2.128 178.729 176.600 0.003 0.000 0.984 127 E CA 1.254 57.662 56.400 0.012 0.000 0.800 127 E CB 0.008 29.719 29.700 0.018 0.000 0.758 127 E HN 0.049 nan 8.360 nan 0.000 0.448 128 V N 1.308 121.221 119.914 -0.002 0.000 2.358 128 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 128 V C 2.162 178.248 176.094 -0.013 0.000 1.047 128 V CA 1.147 63.441 62.300 -0.010 0.000 1.035 128 V CB -0.277 31.536 31.823 -0.018 0.000 0.658 128 V HN 0.103 nan 8.190 nan 0.000 0.452 129 V N 1.306 121.213 119.914 -0.012 0.000 3.546 129 V HA 0.010 4.130 4.120 -0.000 0.000 0.272 129 V C 1.972 178.057 176.094 -0.015 0.000 1.228 129 V CA 1.577 63.866 62.300 -0.018 0.000 1.184 129 V CB -1.106 30.707 31.823 -0.016 0.000 0.886 129 V HN 0.592 nan 8.190 nan 0.000 0.508 130 G N -0.829 107.966 108.800 -0.009 0.000 2.944 130 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 130 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 130 G C 1.299 176.197 174.900 -0.004 0.000 1.100 130 G CA 0.700 45.798 45.100 -0.004 0.000 0.780 130 G HN 0.462 nan 8.290 nan 0.000 0.539 131 T N -0.107 114.443 114.554 -0.007 0.000 3.037 131 T HA 0.014 4.364 4.350 -0.000 0.000 0.252 131 T C 2.305 176.998 174.700 -0.010 0.000 1.073 131 T CA 0.489 62.585 62.100 -0.006 0.000 1.091 131 T CB -0.011 68.854 68.868 -0.006 0.000 0.935 131 T HN 0.289 nan 8.240 nan 0.000 0.488 132 C N 1.910 121.197 119.300 -0.021 0.000 2.610 132 C HA -0.035 4.425 4.460 -0.000 0.000 0.285 132 C C 2.938 177.908 174.990 -0.033 0.000 1.267 132 C CA 0.827 59.824 59.018 -0.035 0.000 1.716 132 C CB -1.322 26.386 27.740 -0.053 0.000 2.117 132 C HN 0.479 nan 8.230 nan 0.000 0.481 133 T N 1.806 116.338 114.554 -0.037 0.000 2.896 133 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 133 T C 1.514 176.237 174.700 0.039 0.000 1.104 133 T CA 1.793 63.884 62.100 -0.015 0.000 1.115 133 T CB -0.486 68.375 68.868 -0.013 0.000 0.843 133 T HN 0.752 nan 8.240 nan 0.000 0.523 134 S N 0.232 115.945 115.700 0.021 0.000 2.710 134 S HA 0.323 4.793 4.470 -0.000 0.000 0.224 134 S C 1.040 175.655 174.600 0.024 0.000 0.948 134 S CA -0.207 58.009 58.200 0.026 0.000 0.949 134 S CB -0.292 62.917 63.200 0.015 0.000 0.778 134 S HN 0.489 nan 8.310 nan 0.000 0.498 135 L N -0.188 121.051 121.223 0.026 0.000 3.515 135 L HA 0.423 4.763 4.340 -0.000 0.000 0.322 135 L C 1.010 177.897 176.870 0.028 0.000 1.225 135 L CA 0.034 54.883 54.840 0.016 0.000 1.104 135 L CB 0.314 42.370 42.059 -0.004 0.000 1.506 135 L HN 0.421 nan 8.230 nan 0.000 0.624 136 G N 1.549 110.403 108.800 0.089 0.000 2.248 136 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 136 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 136 G C -0.191 174.724 174.900 0.025 0.000 1.085 136 G CA 0.083 45.310 45.100 0.211 0.000 0.845 136 G HN 0.085 nan 8.290 nan 0.000 0.494 137 V N 1.636 121.495 119.914 -0.092 0.000 2.233 137 V HA 0.322 4.442 4.120 -0.000 0.000 0.261 137 V C 1.206 177.131 176.094 -0.282 0.000 1.076 137 V CA 0.019 62.213 62.300 -0.177 0.000 1.001 137 V CB 0.327 32.083 31.823 -0.112 0.000 1.206 137 V HN 0.474 nan 8.190 nan 0.000 0.468 138 T N 3.498 117.744 114.554 -0.513 0.000 2.663 138 T HA 0.375 4.725 4.350 -0.000 0.000 0.325 138 T C 0.141 174.664 174.700 -0.295 0.000 1.059 138 T CA 0.570 62.318 62.100 -0.587 0.000 1.039 138 T CB 0.820 69.183 68.868 -0.842 0.000 0.996 138 T HN 0.333 nan 8.240 nan 0.000 0.539 139 I N 0.150 120.582 120.570 -0.230 0.000 3.002 139 I HA 0.538 4.708 4.170 -0.000 0.000 0.310 139 I C -0.021 176.035 176.117 -0.101 0.000 1.087 139 I CA -0.929 60.291 61.300 -0.133 0.000 1.017 139 I CB 2.395 40.336 38.000 -0.100 0.000 1.226 139 I HN 0.673 nan 8.210 nan 0.000 0.443 140 E N 0.000 120.161 120.200 -0.065 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 140 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440