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 1vqm_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 4.584 124.494 119.914 -0.006 0.000 2.694 72 V HA 0.260 4.380 4.120 -0.000 0.000 0.306 72 V C -1.057 175.031 176.094 -0.011 0.000 1.054 72 V CA -0.568 61.726 62.300 -0.010 0.000 1.161 72 V CB 0.361 32.174 31.823 -0.017 0.000 0.916 72 V HN 0.583 nan 8.190 nan 0.000 0.490 73 P HA 0.109 nan 4.420 nan 0.000 0.270 73 P C -2.462 174.831 177.300 -0.011 0.000 1.216 73 P CA -0.734 62.360 63.100 -0.009 0.000 0.788 73 P CB -0.423 31.272 31.700 -0.008 0.000 0.883 74 P HA 0.050 nan 4.420 nan 0.000 0.274 74 P C 0.753 178.047 177.300 -0.010 0.000 1.256 74 P CA -0.053 63.041 63.100 -0.008 0.000 0.795 74 P CB 0.288 31.985 31.700 -0.005 0.000 1.038 75 T N 0.716 115.263 114.554 -0.011 0.000 2.701 75 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 75 T C 1.961 176.656 174.700 -0.008 0.000 1.040 75 T CA 2.014 64.106 62.100 -0.013 0.000 1.147 75 T CB -1.068 67.792 68.868 -0.013 0.000 0.865 75 T HN 0.522 nan 8.240 nan 0.000 0.426 76 A N 1.597 124.414 122.820 -0.004 0.000 1.985 76 A HA -0.311 4.009 4.320 -0.000 0.000 0.223 76 A C 2.159 179.747 177.584 0.006 0.000 1.189 76 A CA 2.355 54.393 52.037 0.001 0.000 0.658 76 A CB -0.705 18.297 19.000 0.003 0.000 0.820 76 A HN 0.657 nan 8.150 nan 0.000 0.464 77 E N -0.581 119.621 120.200 0.004 0.000 2.042 77 E HA 0.049 4.399 4.350 -0.000 0.000 0.189 77 E C 1.900 178.503 176.600 0.006 0.000 0.974 77 E CA 0.684 57.089 56.400 0.007 0.000 0.806 77 E CB -0.262 29.441 29.700 0.004 0.000 0.769 77 E HN 0.580 nan 8.360 nan 0.000 0.451 78 L N 1.095 122.317 121.223 -0.002 0.000 2.270 78 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 78 L C 2.173 179.042 176.870 -0.001 0.000 1.107 78 L CA 0.895 55.731 54.840 -0.006 0.000 0.772 78 L CB -0.472 41.576 42.059 -0.017 0.000 0.902 78 L HN 0.234 nan 8.230 nan 0.000 0.439 79 I N -0.504 120.068 120.570 0.002 0.000 2.296 79 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 79 I C 2.257 178.391 176.117 0.028 0.000 1.087 79 I CA 0.914 62.218 61.300 0.006 0.000 1.393 79 I CB -0.236 37.762 38.000 -0.003 0.000 1.093 79 I HN 0.089 nan 8.210 nan 0.000 0.421 80 K N 0.972 121.394 120.400 0.037 0.000 2.360 80 K HA -0.167 4.153 4.320 -0.000 0.000 0.201 80 K C 1.272 177.911 176.600 0.065 0.000 1.046 80 K CA 1.080 57.407 56.287 0.067 0.000 0.940 80 K CB -0.161 32.373 32.500 0.057 0.000 0.748 80 K HN 0.407 nan 8.250 nan 0.000 0.465 81 D N 1.105 121.528 120.400 0.039 0.000 2.165 81 D HA -0.095 4.545 4.640 -0.000 0.000 0.213 81 D C 1.185 177.505 176.300 0.033 0.000 0.983 81 D CA 1.025 55.042 54.000 0.028 0.000 0.881 81 D CB -0.103 40.705 40.800 0.013 0.000 1.028 81 D HN 0.228 nan 8.370 nan 0.000 0.457 82 E N 0.489 120.707 120.200 0.029 0.000 2.485 82 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 82 E C 1.220 177.855 176.600 0.058 0.000 1.098 82 E CA -0.132 56.287 56.400 0.031 0.000 0.878 82 E CB 0.299 30.008 29.700 0.014 0.000 0.939 82 E HN 0.157 nan 8.360 nan 0.000 0.503 83 A N -0.033 122.844 122.820 0.096 0.000 1.993 83 A HA 0.336 4.656 4.320 -0.000 0.000 0.207 83 A C 1.884 179.664 177.584 0.327 0.000 1.224 83 A CA 0.794 52.941 52.037 0.183 0.000 0.749 83 A CB 0.073 19.173 19.000 0.167 0.000 0.884 83 A HN 0.311 nan 8.150 nan 0.000 0.467 84 G N -2.416 106.496 108.800 0.186 0.000 2.157 84 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.239 84 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.239 84 G C -0.009 174.770 174.900 -0.201 0.000 0.982 84 G CA 0.417 45.513 45.100 -0.007 0.000 0.650 84 G HN 0.403 nan 8.290 nan 0.000 0.527 85 F N -0.658 119.292 119.950 0.001 0.000 2.639 85 F HA 0.752 5.279 4.527 -0.000 0.000 0.339 85 F C 1.205 177.006 175.800 0.003 0.000 1.071 85 F CA -0.801 57.202 58.000 0.004 0.000 0.994 85 F CB 1.165 40.170 39.000 0.008 0.000 1.341 85 F HN -0.045 nan 8.300 nan 0.000 0.498 86 E N -0.840 119.480 120.200 0.201 0.000 2.419 86 E HA 0.188 4.538 4.350 -0.000 0.000 0.197 86 E C -0.279 176.378 176.600 0.095 0.000 0.920 86 E CA 0.402 56.867 56.400 0.108 0.000 1.085 86 E CB 0.158 29.895 29.700 0.063 0.000 1.084 86 E HN 0.451 nan 8.360 nan 0.000 0.490 87 T N 0.484 115.097 114.554 0.099 0.000 2.943 87 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 87 T C 0.377 175.112 174.700 0.058 0.000 1.015 87 T CA -0.363 61.777 62.100 0.066 0.000 1.042 87 T CB 1.530 70.430 68.868 0.053 0.000 1.055 87 T HN 0.221 nan 8.240 nan 0.000 0.500 88 G N 1.094 109.913 108.800 0.032 0.000 2.588 88 G HA2 0.464 4.424 3.960 -0.000 0.000 0.278 88 G HA3 0.464 4.424 3.960 -0.000 0.000 0.278 88 G C -0.105 174.804 174.900 0.015 0.000 1.307 88 G CA -0.639 44.469 45.100 0.015 0.000 1.016 88 G HN 0.810 nan 8.290 nan 0.000 0.503 89 S N -1.384 114.320 115.700 0.007 0.000 2.525 89 S HA 0.487 4.957 4.470 -0.000 0.000 0.290 89 S C 1.533 176.137 174.600 0.007 0.000 1.152 89 S CA 0.056 58.260 58.200 0.008 0.000 1.072 89 S CB 1.496 64.698 63.200 0.004 0.000 1.027 89 S HN 1.097 nan 8.310 nan 0.000 0.500 90 G N 0.954 109.757 108.800 0.004 0.000 2.550 90 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.222 90 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.222 90 G C 0.194 175.093 174.900 -0.002 0.000 1.113 90 G CA 0.773 45.874 45.100 0.001 0.000 0.748 90 G HN 0.819 nan 8.290 nan 0.000 0.585 91 E N 0.194 120.391 120.200 -0.006 0.000 2.274 91 E HA 0.240 4.590 4.350 -0.000 0.000 0.269 91 E C -2.829 173.771 176.600 -0.000 0.000 0.891 91 E CA -2.020 54.375 56.400 -0.008 0.000 0.784 91 E CB 3.072 32.759 29.700 -0.022 0.000 1.225 91 E HN 0.052 nan 8.360 nan 0.000 0.412 92 P HA -0.062 nan 4.420 nan 0.000 0.274 92 P C 0.205 177.550 177.300 0.075 0.000 1.231 92 P CA 0.252 63.384 63.100 0.054 0.000 0.790 92 P CB 1.490 33.216 31.700 0.043 0.000 0.951 93 Q N -0.317 119.604 119.800 0.202 0.000 2.224 93 Q HA -0.296 4.044 4.340 -0.000 0.000 0.189 93 Q C 0.517 176.473 176.000 -0.073 0.000 0.639 93 Q CA 2.166 58.162 55.803 0.321 0.000 1.436 93 Q CB -0.938 27.907 28.738 0.178 0.000 1.626 93 Q HN 0.628 nan 8.270 nan 0.000 0.768 94 E N -0.470 119.641 120.200 -0.147 0.000 2.175 94 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 94 E C -0.342 176.050 176.600 -0.347 0.000 0.934 94 E CA 0.453 56.697 56.400 -0.261 0.000 0.870 94 E CB 0.427 30.052 29.700 -0.124 0.000 0.838 94 E HN 0.260 nan 8.360 nan 0.000 0.474 95 D N 1.092 121.383 120.400 -0.181 0.000 2.477 95 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 95 D C -0.944 175.377 176.300 0.035 0.000 1.102 95 D CA -0.184 53.748 54.000 -0.114 0.000 0.901 95 D CB 0.264 41.035 40.800 -0.048 0.000 1.026 95 D HN 0.040 nan 8.370 nan 0.000 0.515 96 F N 1.440 121.349 119.950 -0.068 0.000 2.494 96 F HA -0.027 4.500 4.527 -0.000 0.000 0.369 96 F C 1.791 177.494 175.800 -0.162 0.000 1.098 96 F CA -0.742 57.197 58.000 -0.101 0.000 1.154 96 F CB 0.967 39.919 39.000 -0.080 0.000 1.103 96 F HN 0.095 nan 8.300 nan 0.000 0.549 97 V N 3.425 123.307 119.914 -0.052 0.000 2.331 97 V HA 0.027 4.147 4.120 -0.000 0.000 0.242 97 V C 1.049 176.696 176.094 -0.743 0.000 1.034 97 V CA 1.312 63.402 62.300 -0.350 0.000 1.027 97 V CB -0.276 31.344 31.823 -0.338 0.000 0.667 97 V HN 0.770 nan 8.190 nan 0.000 0.457 98 A N -1.119 121.366 122.820 -0.559 0.000 2.483 98 A HA 0.691 5.011 4.320 -0.000 0.000 0.286 98 A C -1.491 175.948 177.584 -0.242 0.000 1.207 98 A CA -0.635 51.106 52.037 -0.493 0.000 0.764 98 A CB 1.449 20.185 19.000 -0.440 0.000 1.341 98 A HN 0.257 nan 8.150 nan 0.000 0.428 99 D N -0.607 119.714 120.400 -0.131 0.000 2.493 99 D HA 0.719 5.359 4.640 -0.000 0.000 0.239 99 D C -1.335 174.923 176.300 -0.069 0.000 1.049 99 D CA -0.040 53.890 54.000 -0.117 0.000 1.008 99 D CB 1.949 42.704 40.800 -0.075 0.000 1.398 99 D HN 0.379 nan 8.370 nan 0.000 0.513 100 L N 1.177 122.355 121.223 -0.074 0.000 2.639 100 L HA 0.153 4.493 4.340 -0.000 0.000 0.264 100 L C 0.206 177.050 176.870 -0.043 0.000 0.948 100 L CA -0.746 54.066 54.840 -0.047 0.000 0.912 100 L CB 1.946 43.974 42.059 -0.052 0.000 1.294 100 L HN 0.387 nan 8.230 nan 0.000 0.412 101 S N 1.237 116.921 115.700 -0.026 0.000 2.580 101 S HA 0.220 4.690 4.470 -0.000 0.000 0.266 101 S C 1.240 175.826 174.600 -0.022 0.000 1.354 101 S CA -0.657 57.530 58.200 -0.022 0.000 1.008 101 S CB 1.481 64.674 63.200 -0.012 0.000 0.898 101 S HN 0.318 nan 8.310 nan 0.000 0.555 102 V N 1.350 121.253 119.914 -0.019 0.000 2.343 102 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 102 V C 2.350 178.437 176.094 -0.011 0.000 1.051 102 V CA 2.144 64.434 62.300 -0.016 0.000 1.036 102 V CB -1.019 30.797 31.823 -0.012 0.000 0.654 102 V HN 0.869 nan 8.190 nan 0.000 0.451 103 D N -0.130 120.266 120.400 -0.007 0.000 2.123 103 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 103 D C 2.312 178.609 176.300 -0.006 0.000 0.992 103 D CA 1.508 55.506 54.000 -0.004 0.000 0.833 103 D CB -0.155 40.644 40.800 -0.001 0.000 0.954 103 D HN 0.560 nan 8.370 nan 0.000 0.455 104 Q N 0.242 120.037 119.800 -0.009 0.000 2.135 104 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 104 Q C 2.346 178.337 176.000 -0.016 0.000 0.981 104 Q CA 0.871 56.668 55.803 -0.010 0.000 0.856 104 Q CB 0.097 28.829 28.738 -0.009 0.000 0.902 104 Q HN 0.169 nan 8.270 nan 0.000 0.425 105 V N 0.846 120.749 119.914 -0.018 0.000 3.041 105 V HA -0.151 3.969 4.120 -0.000 0.000 0.260 105 V C 1.686 177.768 176.094 -0.019 0.000 1.105 105 V CA 1.280 63.567 62.300 -0.022 0.000 1.125 105 V CB -0.293 31.515 31.823 -0.024 0.000 0.730 105 V HN 0.259 nan 8.190 nan 0.000 0.479 106 K N -0.137 120.256 120.400 -0.011 0.000 2.288 106 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 106 K C 2.157 178.752 176.600 -0.009 0.000 1.048 106 K CA 0.924 57.210 56.287 -0.002 0.000 0.956 106 K CB -0.026 32.478 32.500 0.007 0.000 0.746 106 K HN 0.556 nan 8.250 nan 0.000 0.461 107 Q N 0.481 120.269 119.800 -0.020 0.000 2.089 107 Q HA 0.027 4.367 4.340 -0.000 0.000 0.195 107 Q C 2.135 178.095 176.000 -0.066 0.000 0.963 107 Q CA 0.803 56.587 55.803 -0.031 0.000 0.834 107 Q CB 0.037 28.763 28.738 -0.020 0.000 0.906 107 Q HN 0.260 nan 8.270 nan 0.000 0.452 108 I N 1.230 121.765 120.570 -0.058 0.000 2.208 108 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 108 I C 2.313 178.359 176.117 -0.119 0.000 1.097 108 I CA 1.072 62.328 61.300 -0.073 0.000 1.363 108 I CB -0.469 37.502 38.000 -0.049 0.000 1.051 108 I HN 0.140 nan 8.210 nan 0.000 0.413 109 A N 0.189 122.944 122.820 -0.107 0.000 2.178 109 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 109 A C 2.090 179.448 177.584 -0.376 0.000 1.157 109 A CA 1.488 53.445 52.037 -0.134 0.000 0.689 109 A CB -0.503 18.474 19.000 -0.039 0.000 0.787 109 A HN 0.538 nan 8.150 nan 0.000 0.465 110 E N -1.007 118.932 120.200 -0.435 0.000 2.201 110 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 110 E C 1.988 178.194 176.600 -0.658 0.000 0.957 110 E CA 0.483 56.366 56.400 -0.862 0.000 0.858 110 E CB -0.111 29.482 29.700 -0.179 0.000 0.816 110 E HN 0.714 nan 8.360 nan 0.000 0.475 111 Q N 0.829 120.450 119.800 -0.299 0.000 2.291 111 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 111 Q C 0.991 176.900 176.000 -0.152 0.000 0.970 111 Q CA 0.904 56.611 55.803 -0.161 0.000 0.876 111 Q CB 0.101 28.782 28.738 -0.094 0.000 0.935 111 Q HN 0.009 nan 8.270 nan 0.000 0.455 112 K N -0.237 120.039 120.400 -0.208 0.000 2.576 112 K HA 0.094 4.414 4.320 -0.000 0.000 0.209 112 K C 0.467 177.023 176.600 -0.074 0.000 1.049 112 K CA -0.199 56.020 56.287 -0.113 0.000 1.140 112 K CB 0.455 32.908 32.500 -0.079 0.000 0.871 112 K HN 0.190 nan 8.250 nan 0.000 0.479 113 H N 1.040 120.101 119.070 -0.015 0.000 2.422 113 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 113 H C -0.710 174.599 175.328 -0.032 0.000 1.098 113 H CA 1.007 57.042 56.048 -0.022 0.000 1.315 113 H CB -0.725 29.026 29.762 -0.020 0.000 1.382 113 H HN 0.365 nan 8.280 nan 0.000 0.523 114 P HA -0.014 nan 4.420 nan 0.000 0.217 114 P C 0.798 178.102 177.300 0.008 0.000 1.153 114 P CA 0.841 63.960 63.100 0.031 0.000 0.843 114 P CB 0.336 32.050 31.700 0.023 0.000 0.794 115 D N 0.203 120.605 120.400 0.005 0.000 2.392 115 D HA 0.068 4.708 4.640 -0.000 0.000 0.228 115 D C 0.786 177.084 176.300 -0.003 0.000 1.003 115 D CA 0.688 54.686 54.000 -0.004 0.000 0.917 115 D CB 0.260 41.054 40.800 -0.009 0.000 0.890 115 D HN 0.296 nan 8.370 nan 0.000 0.532 116 L N 0.127 121.351 121.223 0.002 0.000 2.354 116 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 116 L C 1.344 178.204 176.870 -0.017 0.000 1.005 116 L CA -0.758 54.084 54.840 0.002 0.000 0.819 116 L CB 2.427 44.497 42.059 0.019 0.000 1.311 116 L HN -0.290 nan 8.230 nan 0.000 0.423 117 L N 0.223 121.436 121.223 -0.017 0.000 2.270 117 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 117 L C 1.346 178.174 176.870 -0.071 0.000 1.104 117 L CA 0.135 54.947 54.840 -0.047 0.000 0.804 117 L CB -0.181 41.876 42.059 -0.002 0.000 0.937 117 L HN 0.775 nan 8.230 nan 0.000 0.450 118 S N -0.921 114.789 115.700 0.018 0.000 2.554 118 S HA -0.083 4.387 4.470 -0.000 0.000 0.290 118 S C 0.556 175.180 174.600 0.041 0.000 1.309 118 S CA -0.045 58.216 58.200 0.102 0.000 1.047 118 S CB 0.297 63.556 63.200 0.099 0.000 0.828 118 S HN 0.111 nan 8.310 nan 0.000 0.509 119 Y N 0.767 121.073 120.300 0.010 0.000 2.222 119 Y HA 0.223 4.773 4.550 -0.000 0.000 0.290 119 Y C 1.170 177.067 175.900 -0.005 0.000 1.123 119 Y CA 0.318 58.417 58.100 -0.001 0.000 1.120 119 Y CB -0.341 38.117 38.460 -0.004 0.000 1.060 119 Y HN 0.572 nan 8.280 nan 0.000 0.508 120 D N 0.787 121.303 120.400 0.193 0.000 2.264 120 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 120 D C 1.329 177.681 176.300 0.087 0.000 1.070 120 D CA -0.093 53.967 54.000 0.100 0.000 0.912 120 D CB 1.723 42.566 40.800 0.072 0.000 1.193 120 D HN 0.097 nan 8.370 nan 0.000 0.427 121 L N 0.796 122.063 121.223 0.073 0.000 2.187 121 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 121 L C 2.284 179.198 176.870 0.073 0.000 1.100 121 L CA 0.966 55.865 54.840 0.098 0.000 0.765 121 L CB -0.852 41.269 42.059 0.103 0.000 0.904 121 L HN 0.398 nan 8.230 nan 0.000 0.437 122 T N -0.033 114.554 114.554 0.055 0.000 2.635 122 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 122 T C 1.735 176.459 174.700 0.041 0.000 1.040 122 T CA 1.851 63.975 62.100 0.040 0.000 1.156 122 T CB -0.319 68.569 68.868 0.032 0.000 0.863 122 T HN 0.407 nan 8.240 nan 0.000 0.430 123 N N 1.474 120.205 118.700 0.053 0.000 2.142 123 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 123 N C 2.293 177.832 175.510 0.049 0.000 1.023 123 N CA 1.232 54.313 53.050 0.052 0.000 0.852 123 N CB -0.565 37.966 38.487 0.073 0.000 0.998 123 N HN 0.419 nan 8.380 nan 0.000 0.424 124 A N 1.519 124.375 122.820 0.061 0.000 1.958 124 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 124 A C 2.439 180.038 177.584 0.026 0.000 1.178 124 A CA 2.157 54.224 52.037 0.051 0.000 0.642 124 A CB -0.810 18.237 19.000 0.080 0.000 0.816 124 A HN 0.366 nan 8.150 nan 0.000 0.453 125 A N -0.048 122.787 122.820 0.025 0.000 1.858 125 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 125 A C 2.057 179.644 177.584 0.005 0.000 1.190 125 A CA 1.880 53.922 52.037 0.010 0.000 0.617 125 A CB -0.574 18.433 19.000 0.011 0.000 0.827 125 A HN 0.570 nan 8.150 nan 0.000 0.443 126 K N -0.020 120.386 120.400 0.011 0.000 2.127 126 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 126 K C 1.890 178.494 176.600 0.005 0.000 1.047 126 K CA 1.870 58.161 56.287 0.007 0.000 0.927 126 K CB -0.277 32.230 32.500 0.013 0.000 0.716 126 K HN 0.694 nan 8.250 nan 0.000 0.450 127 E N 0.444 120.650 120.200 0.009 0.000 2.028 127 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 127 E C 2.171 178.770 176.600 -0.002 0.000 0.988 127 E CA 1.408 57.812 56.400 0.006 0.000 0.799 127 E CB -0.099 29.608 29.700 0.010 0.000 0.755 127 E HN 0.053 nan 8.360 nan 0.000 0.447 128 V N 1.399 121.309 119.914 -0.007 0.000 2.307 128 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 128 V C 1.926 178.010 176.094 -0.017 0.000 1.045 128 V CA 1.170 63.461 62.300 -0.015 0.000 1.024 128 V CB -0.307 31.503 31.823 -0.022 0.000 0.651 128 V HN 0.096 nan 8.190 nan 0.000 0.449 129 V N 1.301 121.205 119.914 -0.016 0.000 3.394 129 V HA 0.182 4.302 4.120 -0.000 0.000 0.340 129 V C 1.601 177.685 176.094 -0.017 0.000 1.174 129 V CA 1.355 63.642 62.300 -0.022 0.000 1.368 129 V CB -1.102 30.709 31.823 -0.020 0.000 1.111 129 V HN 0.563 nan 8.190 nan 0.000 0.420 130 G N -0.415 108.377 108.800 -0.013 0.000 2.659 130 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.197 130 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.197 130 G C 1.169 176.064 174.900 -0.008 0.000 1.099 130 G CA 0.581 45.676 45.100 -0.008 0.000 0.759 130 G HN 0.440 nan 8.290 nan 0.000 0.715 131 T N 0.516 115.063 114.554 -0.011 0.000 3.129 131 T HA 0.060 4.410 4.350 -0.000 0.000 0.251 131 T C 1.982 176.672 174.700 -0.016 0.000 1.117 131 T CA 0.477 62.571 62.100 -0.010 0.000 1.034 131 T CB -0.068 68.794 68.868 -0.009 0.000 0.968 131 T HN 0.310 nan 8.240 nan 0.000 0.526 132 C N 1.391 120.675 119.300 -0.027 0.000 3.047 132 C HA 0.023 4.483 4.460 -0.000 0.000 0.286 132 C C 2.882 177.844 174.990 -0.048 0.000 1.337 132 C CA 0.370 59.361 59.018 -0.046 0.000 1.696 132 C CB -1.065 26.636 27.740 -0.066 0.000 2.160 132 C HN 0.427 nan 8.230 nan 0.000 0.545 133 T N 1.944 116.467 114.554 -0.051 0.000 2.969 133 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 133 T C 1.402 176.123 174.700 0.036 0.000 1.127 133 T CA 1.659 63.742 62.100 -0.028 0.000 1.102 133 T CB -0.468 68.390 68.868 -0.017 0.000 0.855 133 T HN 0.714 nan 8.240 nan 0.000 0.536 134 S N 0.124 115.834 115.700 0.017 0.000 2.679 134 S HA 0.381 4.851 4.470 -0.000 0.000 0.233 134 S C 0.996 175.611 174.600 0.025 0.000 0.951 134 S CA -0.295 57.920 58.200 0.026 0.000 0.973 134 S CB -0.297 62.911 63.200 0.013 0.000 0.778 134 S HN 0.476 nan 8.310 nan 0.000 0.477 135 L N -0.899 120.342 121.223 0.030 0.000 3.923 135 L HA 0.396 4.736 4.340 -0.000 0.000 0.374 135 L C 1.103 178.001 176.870 0.046 0.000 1.137 135 L CA 0.139 54.992 54.840 0.023 0.000 1.351 135 L CB 0.374 42.431 42.059 -0.004 0.000 1.720 135 L HN 0.462 nan 8.230 nan 0.000 0.634 136 G N 1.459 110.317 108.800 0.096 0.000 2.173 136 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.174 136 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.174 136 G C -0.197 174.669 174.900 -0.057 0.000 1.025 136 G CA -0.123 45.123 45.100 0.244 0.000 0.706 136 G HN 0.016 nan 8.290 nan 0.000 0.499 137 V N 2.363 122.170 119.914 -0.178 0.000 2.192 137 V HA 0.350 4.470 4.120 -0.000 0.000 0.264 137 V C 1.217 177.092 176.094 -0.364 0.000 1.155 137 V CA 0.141 62.294 62.300 -0.245 0.000 1.005 137 V CB 0.202 31.940 31.823 -0.143 0.000 1.201 137 V HN 0.428 nan 8.190 nan 0.000 0.468 138 T N 4.396 118.583 114.554 -0.611 0.000 2.734 138 T HA 0.423 4.773 4.350 -0.000 0.000 0.314 138 T C 0.106 174.627 174.700 -0.300 0.000 1.057 138 T CA 0.419 62.150 62.100 -0.615 0.000 1.047 138 T CB 0.852 69.270 68.868 -0.750 0.000 0.991 138 T HN 0.337 nan 8.240 nan 0.000 0.540 139 I N 0.408 120.846 120.570 -0.219 0.000 2.892 139 I HA 0.504 4.674 4.170 -0.000 0.000 0.306 139 I C -0.026 176.038 176.117 -0.089 0.000 1.078 139 I CA -0.915 60.309 61.300 -0.126 0.000 1.032 139 I CB 2.399 40.342 38.000 -0.095 0.000 1.229 139 I HN 0.683 nan 8.210 nan 0.000 0.435 140 E N 0.000 120.165 120.200 -0.059 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 140 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440