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 3i56_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 0.000 174.902 174.900 0.003 0.000 0.000 66 G CA 0.000 45.102 45.100 0.004 0.000 0.000 67 V N 4.763 124.679 119.914 0.003 0.000 2.508 67 V HA 0.395 4.515 4.120 -0.000 0.000 0.281 67 V C -1.182 174.912 176.094 -0.000 0.000 1.041 67 V CA -1.211 61.090 62.300 0.001 0.000 1.016 67 V CB 0.832 32.654 31.823 -0.001 0.000 0.984 67 V HN 0.375 nan 8.190 nan 0.000 0.478 68 P HA 0.240 nan 4.420 nan 0.000 0.270 68 P C -2.492 174.808 177.300 0.000 0.000 1.223 68 P CA -1.087 62.014 63.100 0.001 0.000 0.785 68 P CB -0.216 31.485 31.700 0.001 0.000 0.923 69 P HA -0.045 nan 4.420 nan 0.000 0.269 69 P C 0.902 178.204 177.300 0.002 0.000 1.211 69 P CA 0.159 63.260 63.100 0.002 0.000 0.781 69 P CB 0.102 31.805 31.700 0.004 0.000 0.877 70 T N 1.096 115.651 114.554 0.002 0.000 2.720 70 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 70 T C 1.898 176.602 174.700 0.007 0.000 1.037 70 T CA 1.995 64.096 62.100 0.001 0.000 1.144 70 T CB -0.738 68.130 68.868 0.001 0.000 0.864 70 T HN 0.553 nan 8.240 nan 0.000 0.444 71 A N 1.455 124.281 122.820 0.010 0.000 2.024 71 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 71 A C 2.203 179.798 177.584 0.019 0.000 1.164 71 A CA 1.542 53.588 52.037 0.015 0.000 0.643 71 A CB -0.474 18.535 19.000 0.015 0.000 0.806 71 A HN 0.592 nan 8.150 nan 0.000 0.451 72 E N -0.454 119.754 120.200 0.014 0.000 2.112 72 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 72 E C 1.703 178.312 176.600 0.014 0.000 0.979 72 E CA 0.502 56.911 56.400 0.015 0.000 0.814 72 E CB -0.158 29.549 29.700 0.010 0.000 0.762 72 E HN 0.599 nan 8.360 nan 0.000 0.460 73 L N 0.776 122.005 121.223 0.009 0.000 2.362 73 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 73 L C 2.063 178.940 176.870 0.012 0.000 1.134 73 L CA 0.567 55.411 54.840 0.006 0.000 0.807 73 L CB -0.114 41.945 42.059 -0.001 0.000 0.927 73 L HN 0.181 nan 8.230 nan 0.000 0.447 74 I N -0.661 119.920 120.570 0.019 0.000 2.494 74 I HA -0.176 3.994 4.170 -0.000 0.000 0.250 74 I C 2.130 178.275 176.117 0.047 0.000 1.112 74 I CA 0.823 62.140 61.300 0.029 0.000 1.438 74 I CB -0.077 37.940 38.000 0.029 0.000 1.111 74 I HN 0.087 nan 8.210 nan 0.000 0.431 75 K N 0.708 121.136 120.400 0.047 0.000 2.442 75 K HA -0.131 4.189 4.320 -0.000 0.000 0.198 75 K C 1.159 177.783 176.600 0.039 0.000 1.042 75 K CA 0.903 57.225 56.287 0.059 0.000 0.958 75 K CB -0.027 32.504 32.500 0.051 0.000 0.766 75 K HN 0.286 nan 8.250 nan 0.000 0.474 76 D N 0.860 121.274 120.400 0.023 0.000 2.197 76 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 76 D C 1.400 177.703 176.300 0.005 0.000 0.963 76 D CA 1.049 55.053 54.000 0.007 0.000 0.864 76 D CB 0.125 40.926 40.800 0.003 0.000 1.009 76 D HN 0.211 nan 8.370 nan 0.000 0.479 77 E N 0.280 120.489 120.200 0.015 0.000 2.435 77 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 77 E C 1.633 178.254 176.600 0.035 0.000 1.029 77 E CA 0.215 56.625 56.400 0.015 0.000 0.865 77 E CB 0.378 30.086 29.700 0.013 0.000 0.833 77 E HN 0.118 nan 8.360 nan 0.000 0.510 78 A N 0.320 123.181 122.820 0.068 0.000 1.943 78 A HA 0.256 4.576 4.320 -0.000 0.000 0.213 78 A C 1.928 179.585 177.584 0.122 0.000 1.181 78 A CA 0.987 53.118 52.037 0.156 0.000 0.653 78 A CB -0.167 18.967 19.000 0.222 0.000 0.833 78 A HN 0.302 nan 8.150 nan 0.000 0.451 79 G N -2.437 106.360 108.800 -0.005 0.000 2.141 79 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 79 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 79 G C -0.089 174.560 174.900 -0.417 0.000 0.982 79 G CA 0.269 45.236 45.100 -0.221 0.000 0.662 79 G HN 0.404 nan 8.290 nan 0.000 0.527 80 F N 0.160 120.112 119.950 0.004 0.000 2.482 80 F HA 0.634 5.161 4.527 -0.000 0.000 0.331 80 F C 1.088 176.892 175.800 0.007 0.000 1.115 80 F CA -0.919 57.085 58.000 0.007 0.000 0.955 80 F CB 1.851 40.858 39.000 0.012 0.000 1.136 80 F HN -0.002 nan 8.300 nan 0.000 0.452 81 E N 0.171 120.471 120.200 0.166 0.000 2.065 81 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 81 E C 0.230 176.889 176.600 0.098 0.000 0.960 81 E CA 0.644 57.103 56.400 0.098 0.000 0.824 81 E CB -0.105 29.629 29.700 0.055 0.000 0.793 81 E HN 0.452 nan 8.360 nan 0.000 0.459 82 T N 0.968 115.585 114.554 0.105 0.000 2.907 82 T HA 0.419 4.769 4.350 -0.000 0.000 0.298 82 T C 0.750 175.492 174.700 0.071 0.000 1.017 82 T CA -0.164 61.981 62.100 0.075 0.000 1.118 82 T CB 1.423 70.330 68.868 0.066 0.000 0.948 82 T HN 0.253 nan 8.240 nan 0.000 0.531 83 G N 1.855 110.680 108.800 0.042 0.000 3.152 83 G HA2 0.450 4.410 3.960 -0.000 0.000 0.157 83 G HA3 0.450 4.410 3.960 -0.000 0.000 0.157 83 G C 0.077 174.980 174.900 0.006 0.000 1.786 83 G CA -0.172 44.941 45.100 0.023 0.000 1.055 83 G HN 0.880 nan 8.290 nan 0.000 0.528 84 S N -2.237 113.462 115.700 -0.001 0.000 2.634 84 S HA 0.598 5.068 4.470 -0.000 0.000 0.296 84 S C 0.931 175.523 174.600 -0.013 0.000 1.104 84 S CA 0.113 58.306 58.200 -0.013 0.000 0.920 84 S CB 1.608 64.795 63.200 -0.023 0.000 1.111 84 S HN 0.876 nan 8.310 nan 0.000 0.493 85 G N -0.509 108.279 108.800 -0.020 0.000 2.494 85 G HA2 0.236 4.196 3.960 -0.000 0.000 0.216 85 G HA3 0.236 4.196 3.960 -0.000 0.000 0.216 85 G C 0.050 174.934 174.900 -0.027 0.000 1.140 85 G CA 0.082 45.171 45.100 -0.019 0.000 0.801 85 G HN 0.731 nan 8.290 nan 0.000 0.536 86 E N 0.661 120.837 120.200 -0.040 0.000 2.317 86 E HA 0.212 4.562 4.350 -0.000 0.000 0.270 86 E C -2.799 173.761 176.600 -0.068 0.000 0.899 86 E CA -1.851 54.519 56.400 -0.051 0.000 0.814 86 E CB 3.046 32.710 29.700 -0.061 0.000 1.296 86 E HN 0.042 nan 8.360 nan 0.000 0.404 87 P HA -0.106 nan 4.420 nan 0.000 0.268 87 P C 0.305 177.551 177.300 -0.090 0.000 1.205 87 P CA 0.556 63.629 63.100 -0.045 0.000 0.771 87 P CB 1.355 33.045 31.700 -0.015 0.000 0.858 88 Q N 0.496 120.233 119.800 -0.104 0.000 2.281 88 Q HA -0.309 4.031 4.340 -0.000 0.000 0.148 88 Q C 0.995 176.652 176.000 -0.572 0.000 1.069 88 Q CA 2.283 57.948 55.803 -0.229 0.000 1.297 88 Q CB -1.256 27.442 28.738 -0.065 0.000 1.268 88 Q HN 0.605 nan 8.270 nan 0.000 0.952 89 E N -0.112 119.870 120.200 -0.363 0.000 2.299 89 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 89 E C -0.428 175.955 176.600 -0.361 0.000 0.998 89 E CA 0.792 56.993 56.400 -0.332 0.000 0.851 89 E CB 0.366 29.957 29.700 -0.181 0.000 0.795 89 E HN 0.265 nan 8.360 nan 0.000 0.492 90 D N 0.171 120.373 120.400 -0.329 0.000 2.440 90 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 90 D C -1.066 175.148 176.300 -0.144 0.000 1.180 90 D CA -0.269 53.604 54.000 -0.212 0.000 0.894 90 D CB 0.519 41.255 40.800 -0.108 0.000 1.111 90 D HN -0.019 nan 8.370 nan 0.000 0.544 91 F N 1.480 121.386 119.950 -0.072 0.000 2.445 91 F HA 0.087 4.614 4.527 -0.000 0.000 0.359 91 F C 1.574 177.279 175.800 -0.159 0.000 1.101 91 F CA -0.563 57.377 58.000 -0.100 0.000 1.177 91 F CB 1.209 40.160 39.000 -0.082 0.000 1.110 91 F HN 0.095 nan 8.300 nan 0.000 0.522 92 V N 2.762 122.671 119.914 -0.008 0.000 2.784 92 V HA 0.213 4.333 4.120 -0.000 0.000 0.231 92 V C 1.017 176.735 176.094 -0.626 0.000 1.128 92 V CA 0.640 62.756 62.300 -0.307 0.000 1.178 92 V CB -0.464 31.192 31.823 -0.278 0.000 0.943 92 V HN 0.745 nan 8.190 nan 0.000 0.500 93 A N -0.565 121.964 122.820 -0.484 0.000 2.378 93 A HA 0.621 4.941 4.320 -0.000 0.000 0.293 93 A C -0.693 176.782 177.584 -0.182 0.000 1.250 93 A CA -0.169 51.630 52.037 -0.397 0.000 0.915 93 A CB 0.835 19.760 19.000 -0.126 0.000 1.402 93 A HN 0.464 nan 8.150 nan 0.000 0.502 94 D N -1.497 118.866 120.400 -0.062 0.000 2.663 94 D HA 0.568 5.208 4.640 -0.000 0.000 0.233 94 D C -1.576 174.715 176.300 -0.015 0.000 1.240 94 D CA -0.191 53.767 54.000 -0.071 0.000 0.774 94 D CB 1.580 42.335 40.800 -0.075 0.000 1.443 94 D HN 0.411 nan 8.370 nan 0.000 0.441 95 L N 0.439 121.640 121.223 -0.037 0.000 2.251 95 L HA 0.599 4.939 4.340 -0.000 0.000 0.244 95 L C 0.012 176.866 176.870 -0.027 0.000 1.095 95 L CA -0.628 54.202 54.840 -0.017 0.000 0.910 95 L CB 1.983 44.032 42.059 -0.016 0.000 1.516 95 L HN 0.554 nan 8.230 nan 0.000 0.429 96 S N -1.684 114.005 115.700 -0.018 0.000 2.704 96 S HA 0.461 4.931 4.470 -0.000 0.000 0.296 96 S C 0.381 174.971 174.600 -0.017 0.000 1.138 96 S CA -0.691 57.498 58.200 -0.020 0.000 0.875 96 S CB 1.553 64.745 63.200 -0.013 0.000 1.151 96 S HN 0.222 nan 8.310 nan 0.000 0.500 97 V N 0.968 120.872 119.914 -0.016 0.000 2.515 97 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 97 V C 1.766 177.854 176.094 -0.010 0.000 1.058 97 V CA 1.893 64.186 62.300 -0.013 0.000 1.064 97 V CB -0.826 30.991 31.823 -0.011 0.000 0.675 97 V HN 0.850 nan 8.190 nan 0.000 0.461 98 D N -0.396 119.999 120.400 -0.009 0.000 2.317 98 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 98 D C 2.231 178.526 176.300 -0.008 0.000 0.966 98 D CA 0.766 54.761 54.000 -0.007 0.000 0.876 98 D CB 0.115 40.912 40.800 -0.005 0.000 0.927 98 D HN 0.534 nan 8.370 nan 0.000 0.519 99 Q N -0.110 119.685 119.800 -0.008 0.000 2.269 99 Q HA -0.004 4.336 4.340 -0.000 0.000 0.201 99 Q C 2.130 178.125 176.000 -0.009 0.000 0.946 99 Q CA 0.407 56.206 55.803 -0.006 0.000 0.877 99 Q CB 0.654 29.390 28.738 -0.003 0.000 0.963 99 Q HN 0.119 nan 8.270 nan 0.000 0.472 100 V N 0.645 120.552 119.914 -0.011 0.000 2.788 100 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 100 V C 1.722 177.806 176.094 -0.017 0.000 1.068 100 V CA 1.223 63.514 62.300 -0.013 0.000 1.090 100 V CB -0.173 31.642 31.823 -0.013 0.000 0.710 100 V HN 0.199 nan 8.190 nan 0.000 0.467 101 K N -0.052 120.339 120.400 -0.015 0.000 2.288 101 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 101 K C 2.125 178.711 176.600 -0.023 0.000 1.048 101 K CA 0.943 57.220 56.287 -0.017 0.000 0.956 101 K CB -0.021 32.472 32.500 -0.010 0.000 0.746 101 K HN 0.546 nan 8.250 nan 0.000 0.461 102 Q N 0.063 119.850 119.800 -0.021 0.000 2.302 102 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 102 Q C 1.839 177.819 176.000 -0.034 0.000 0.936 102 Q CA 0.635 56.424 55.803 -0.023 0.000 0.886 102 Q CB 0.265 28.994 28.738 -0.015 0.000 0.986 102 Q HN 0.304 nan 8.270 nan 0.000 0.487 103 I N 0.380 120.930 120.570 -0.033 0.000 2.761 103 I HA -0.107 4.063 4.170 -0.000 0.000 0.261 103 I C 2.148 178.228 176.117 -0.063 0.000 1.198 103 I CA 0.521 61.798 61.300 -0.038 0.000 1.482 103 I CB -0.131 37.854 38.000 -0.025 0.000 1.100 103 I HN 0.080 nan 8.210 nan 0.000 0.445 104 A N 0.552 123.331 122.820 -0.069 0.000 2.067 104 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 104 A C 2.144 179.617 177.584 -0.185 0.000 1.156 104 A CA 1.034 53.011 52.037 -0.100 0.000 0.683 104 A CB -0.305 18.655 19.000 -0.065 0.000 0.808 104 A HN 0.396 nan 8.150 nan 0.000 0.455 105 E N -0.396 119.712 120.200 -0.153 0.000 2.158 105 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 105 E C 2.156 178.621 176.600 -0.225 0.000 0.982 105 E CA 0.866 57.153 56.400 -0.189 0.000 0.823 105 E CB -0.103 29.557 29.700 -0.067 0.000 0.766 105 E HN 0.712 nan 8.360 nan 0.000 0.468 106 Q N 0.970 120.687 119.800 -0.139 0.000 2.016 106 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 106 Q C 0.557 176.496 176.000 -0.102 0.000 0.978 106 Q CA 0.920 56.670 55.803 -0.087 0.000 0.833 106 Q CB -0.004 28.704 28.738 -0.050 0.000 0.895 106 Q HN 0.001 nan 8.270 nan 0.000 0.427 107 K N 1.327 121.649 120.400 -0.130 0.000 2.127 107 K HA 0.056 4.376 4.320 -0.000 0.000 0.261 107 K C 0.201 176.726 176.600 -0.126 0.000 1.129 107 K CA -0.133 56.098 56.287 -0.093 0.000 0.993 107 K CB 0.377 32.839 32.500 -0.064 0.000 1.410 107 K HN 0.241 nan 8.250 nan 0.000 0.380 108 H N 1.471 120.529 119.070 -0.021 0.000 2.418 108 H HA 0.018 4.574 4.556 -0.000 0.000 0.300 108 H C -0.704 174.600 175.328 -0.041 0.000 1.041 108 H CA 0.666 56.695 56.048 -0.031 0.000 1.364 108 H CB -0.076 29.669 29.762 -0.028 0.000 1.439 108 H HN 0.492 nan 8.280 nan 0.000 0.540 109 P HA 0.067 nan 4.420 nan 0.000 0.245 109 P C 0.322 177.627 177.300 0.009 0.000 1.199 109 P CA 0.684 63.801 63.100 0.030 0.000 0.807 109 P CB 0.520 32.231 31.700 0.020 0.000 1.002 110 D N 0.258 120.663 120.400 0.009 0.000 2.149 110 D HA 0.005 4.645 4.640 -0.000 0.000 0.201 110 D C 0.910 177.207 176.300 -0.005 0.000 0.972 110 D CA 0.883 54.883 54.000 -0.001 0.000 0.835 110 D CB -0.172 40.625 40.800 -0.004 0.000 0.966 110 D HN 0.195 nan 8.370 nan 0.000 0.476 111 L N 0.522 121.740 121.223 -0.008 0.000 2.375 111 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 111 L C 0.957 177.815 176.870 -0.020 0.000 1.058 111 L CA -0.555 54.279 54.840 -0.010 0.000 0.803 111 L CB 1.518 43.569 42.059 -0.013 0.000 1.212 111 L HN -0.073 nan 8.230 nan 0.000 0.451 112 L N 0.260 121.476 121.223 -0.013 0.000 2.529 112 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 112 L C 1.056 177.904 176.870 -0.036 0.000 1.113 112 L CA -0.015 54.807 54.840 -0.029 0.000 0.861 112 L CB 0.007 42.077 42.059 0.018 0.000 1.012 112 L HN 0.718 nan 8.230 nan 0.000 0.461 113 S N -1.166 114.542 115.700 0.014 0.000 2.537 113 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 113 S C 0.626 175.250 174.600 0.039 0.000 1.299 113 S CA -0.308 57.942 58.200 0.083 0.000 1.067 113 S CB 0.412 63.654 63.200 0.070 0.000 0.864 113 S HN 0.108 nan 8.310 nan 0.000 0.494 114 Y N 1.832 122.150 120.300 0.030 0.000 2.243 114 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 114 Y C 1.095 177.019 175.900 0.039 0.000 1.124 114 Y CA 0.669 58.788 58.100 0.032 0.000 1.159 114 Y CB -0.291 38.181 38.460 0.020 0.000 1.008 114 Y HN 0.648 nan 8.280 nan 0.000 0.527 115 D N -1.159 119.359 120.400 0.196 0.000 2.387 115 D HA 0.252 4.892 4.640 -0.000 0.000 0.255 115 D C 0.586 176.938 176.300 0.086 0.000 1.081 115 D CA -0.315 53.756 54.000 0.119 0.000 0.994 115 D CB 1.155 42.009 40.800 0.091 0.000 1.127 115 D HN -0.093 nan 8.370 nan 0.000 0.513 116 L N 0.333 121.595 121.223 0.066 0.000 2.509 116 L HA 0.006 4.346 4.340 -0.000 0.000 0.222 116 L C 1.880 178.764 176.870 0.024 0.000 1.123 116 L CA 0.621 55.484 54.840 0.039 0.000 0.856 116 L CB -0.225 41.856 42.059 0.037 0.000 0.985 116 L HN 0.454 nan 8.230 nan 0.000 0.456 117 T N -0.757 113.816 114.554 0.032 0.000 2.770 117 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 117 T C 1.660 176.374 174.700 0.023 0.000 1.039 117 T CA 1.143 63.257 62.100 0.024 0.000 1.142 117 T CB -0.141 68.742 68.868 0.026 0.000 0.868 117 T HN 0.305 nan 8.240 nan 0.000 0.435 118 N N 1.268 119.989 118.700 0.035 0.000 2.457 118 N HA 0.108 4.848 4.740 -0.000 0.000 0.180 118 N C 1.984 177.510 175.510 0.027 0.000 1.050 118 N CA 0.749 53.820 53.050 0.036 0.000 0.906 118 N CB -0.131 38.389 38.487 0.056 0.000 0.968 118 N HN 0.389 nan 8.380 nan 0.000 0.445 119 A N 0.968 123.800 122.820 0.020 0.000 2.014 119 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 119 A C 2.334 179.913 177.584 -0.009 0.000 1.163 119 A CA 1.321 53.358 52.037 -0.001 0.000 0.652 119 A CB -0.288 18.700 19.000 -0.020 0.000 0.808 119 A HN 0.275 nan 8.150 nan 0.000 0.449 120 A N 0.285 123.103 122.820 -0.004 0.000 1.929 120 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 120 A C 2.025 179.608 177.584 -0.002 0.000 1.176 120 A CA 1.533 53.566 52.037 -0.007 0.000 0.628 120 A CB -0.348 18.649 19.000 -0.004 0.000 0.816 120 A HN 0.512 nan 8.150 nan 0.000 0.444 121 K N 0.008 120.410 120.400 0.004 0.000 2.211 121 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 121 K C 1.721 178.326 176.600 0.007 0.000 1.050 121 K CA 1.371 57.662 56.287 0.007 0.000 0.945 121 K CB -0.093 32.414 32.500 0.012 0.000 0.732 121 K HN 0.610 nan 8.250 nan 0.000 0.451 122 E N 0.407 120.610 120.200 0.006 0.000 2.107 122 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 122 E C 1.962 178.563 176.600 0.002 0.000 0.982 122 E CA 0.947 57.350 56.400 0.006 0.000 0.809 122 E CB 0.155 29.857 29.700 0.005 0.000 0.756 122 E HN 0.058 nan 8.360 nan 0.000 0.459 123 V N 0.935 120.847 119.914 -0.003 0.000 2.453 123 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 123 V C 2.258 178.352 176.094 0.000 0.000 1.048 123 V CA 1.003 63.300 62.300 -0.004 0.000 1.049 123 V CB -0.148 31.669 31.823 -0.010 0.000 0.672 123 V HN 0.099 nan 8.190 nan 0.000 0.457 124 V N 1.243 121.158 119.914 0.000 0.000 2.809 124 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 124 V C 2.367 178.466 176.094 0.008 0.000 1.080 124 V CA 1.671 63.973 62.300 0.002 0.000 1.102 124 V CB -1.037 30.786 31.823 0.000 0.000 0.705 124 V HN 0.608 nan 8.190 nan 0.000 0.475 125 G N -0.584 108.221 108.800 0.009 0.000 3.061 125 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.208 125 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.208 125 G C 1.160 176.068 174.900 0.013 0.000 1.175 125 G CA 1.124 46.231 45.100 0.012 0.000 0.812 125 G HN 0.512 nan 8.290 nan 0.000 0.523 126 T N -1.460 113.102 114.554 0.013 0.000 3.048 126 T HA -0.009 4.341 4.350 -0.000 0.000 0.254 126 T C 2.266 176.978 174.700 0.019 0.000 0.942 126 T CA 0.297 62.406 62.100 0.015 0.000 0.931 126 T CB -0.047 68.828 68.868 0.012 0.000 1.220 126 T HN 0.275 nan 8.240 nan 0.000 0.503 127 C N 2.551 121.861 119.300 0.017 0.000 2.413 127 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 127 C C 2.810 177.821 174.990 0.035 0.000 1.224 127 C CA 1.453 60.481 59.018 0.018 0.000 1.732 127 C CB -1.291 26.452 27.740 0.004 0.000 2.050 127 C HN 0.581 nan 8.230 nan 0.000 0.463 128 T N 0.849 115.429 114.554 0.044 0.000 3.155 128 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 128 T C 1.308 176.065 174.700 0.094 0.000 1.160 128 T CA 1.269 63.422 62.100 0.089 0.000 1.075 128 T CB -0.366 68.551 68.868 0.081 0.000 0.921 128 T HN 0.735 nan 8.240 nan 0.000 0.533 129 S N -0.202 115.531 115.700 0.056 0.000 2.601 129 S HA 0.431 4.901 4.470 -0.000 0.000 0.244 129 S C 1.071 175.691 174.600 0.033 0.000 1.001 129 S CA -0.482 57.740 58.200 0.038 0.000 0.984 129 S CB -0.172 63.042 63.200 0.024 0.000 0.842 129 S HN 0.377 nan 8.310 nan 0.000 0.474 130 L N -0.079 121.171 121.223 0.046 0.000 2.806 130 L HA 0.488 4.828 4.340 -0.000 0.000 0.242 130 L C 1.401 178.301 176.870 0.049 0.000 1.068 130 L CA 0.406 55.267 54.840 0.036 0.000 0.923 130 L CB 0.562 42.639 42.059 0.030 0.000 1.364 130 L HN 0.528 nan 8.230 nan 0.000 0.511 131 G N 0.962 109.827 108.800 0.108 0.000 2.155 131 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.135 131 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.135 131 G C -0.316 174.682 174.900 0.163 0.000 1.023 131 G CA -0.325 44.911 45.100 0.225 0.000 0.688 131 G HN -0.012 nan 8.290 nan 0.000 0.499 132 V N 2.124 122.074 119.914 0.060 0.000 2.311 132 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 132 V C 0.763 176.773 176.094 -0.141 0.000 1.022 132 V CA -0.094 62.172 62.300 -0.057 0.000 0.830 132 V CB 0.980 32.788 31.823 -0.025 0.000 1.012 132 V HN 0.353 nan 8.190 nan 0.000 0.452 133 T N 5.818 120.173 114.554 -0.332 0.000 2.874 133 T HA 0.695 5.045 4.350 -0.000 0.000 0.281 133 T C -0.070 174.497 174.700 -0.221 0.000 0.994 133 T CA -0.245 61.606 62.100 -0.415 0.000 1.015 133 T CB 1.461 69.871 68.868 -0.763 0.000 1.028 133 T HN 0.378 nan 8.240 nan 0.000 0.523 134 I N 1.525 121.993 120.570 -0.169 0.000 2.530 134 I HA 0.428 4.598 4.170 -0.000 0.000 0.297 134 I C 0.389 176.449 176.117 -0.095 0.000 1.011 134 I CA -0.841 60.398 61.300 -0.102 0.000 1.107 134 I CB 1.804 39.765 38.000 -0.064 0.000 1.285 134 I HN 0.786 nan 8.210 nan 0.000 0.436 135 E N 0.000 120.158 120.200 -0.069 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 135 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440