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 3cme_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 0.000 174.899 174.900 -0.001 0.000 0.000 66 G CA 0.000 45.100 45.100 0.000 0.000 0.000 67 V N 4.913 124.826 119.914 -0.002 0.000 2.790 67 V HA 0.190 4.310 4.120 -0.000 0.000 0.304 67 V C -0.972 175.118 176.094 -0.008 0.000 1.142 67 V CA -0.308 61.988 62.300 -0.007 0.000 1.282 67 V CB 0.201 32.016 31.823 -0.013 0.000 0.877 67 V HN 0.526 nan 8.190 nan 0.000 0.504 68 P HA 0.168 nan 4.420 nan 0.000 0.271 68 P C -2.443 174.852 177.300 -0.008 0.000 1.238 68 P CA -1.017 62.079 63.100 -0.006 0.000 0.794 68 P CB -0.338 31.360 31.700 -0.004 0.000 0.959 69 P HA 0.007 nan 4.420 nan 0.000 0.271 69 P C 0.729 178.024 177.300 -0.008 0.000 1.244 69 P CA 0.126 63.223 63.100 -0.006 0.000 0.793 69 P CB 0.176 31.874 31.700 -0.002 0.000 0.984 70 T N 0.466 115.014 114.554 -0.010 0.000 2.942 70 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 70 T C 1.856 176.552 174.700 -0.008 0.000 1.062 70 T CA 1.456 63.549 62.100 -0.012 0.000 1.139 70 T CB -0.634 68.225 68.868 -0.015 0.000 0.883 70 T HN 0.516 nan 8.240 nan 0.000 0.468 71 A N 1.229 124.047 122.820 -0.003 0.000 2.178 71 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 71 A C 2.062 179.649 177.584 0.005 0.000 1.157 71 A CA 1.321 53.359 52.037 0.001 0.000 0.689 71 A CB -0.300 18.703 19.000 0.003 0.000 0.787 71 A HN 0.563 nan 8.150 nan 0.000 0.465 72 E N -0.720 119.482 120.200 0.004 0.000 2.134 72 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 72 E C 1.603 178.207 176.600 0.006 0.000 0.937 72 E CA 0.052 56.456 56.400 0.007 0.000 0.874 72 E CB -0.191 29.512 29.700 0.005 0.000 0.853 72 E HN 0.482 nan 8.360 nan 0.000 0.471 73 L N 1.447 122.670 121.223 -0.001 0.000 2.456 73 L HA -0.212 4.128 4.340 -0.000 0.000 0.225 73 L C 2.074 178.944 176.870 -0.001 0.000 1.142 73 L CA 0.884 55.722 54.840 -0.004 0.000 0.796 73 L CB -0.405 41.646 42.059 -0.014 0.000 0.920 73 L HN 0.223 nan 8.230 nan 0.000 0.446 74 I N -0.779 119.793 120.570 0.002 0.000 2.364 74 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 74 I C 2.188 178.320 176.117 0.025 0.000 1.082 74 I CA 0.629 61.931 61.300 0.004 0.000 1.401 74 I CB -0.207 37.789 38.000 -0.005 0.000 1.126 74 I HN 0.054 nan 8.210 nan 0.000 0.429 75 K N 1.111 121.531 120.400 0.034 0.000 2.442 75 K HA -0.180 4.140 4.320 -0.000 0.000 0.200 75 K C 1.015 177.654 176.600 0.065 0.000 1.045 75 K CA 1.101 57.425 56.287 0.062 0.000 0.937 75 K CB -0.218 32.314 32.500 0.053 0.000 0.757 75 K HN 0.435 nan 8.250 nan 0.000 0.474 76 D N 0.968 121.393 120.400 0.041 0.000 2.188 76 D HA -0.018 4.622 4.640 -0.000 0.000 0.239 76 D C 0.709 177.033 176.300 0.040 0.000 1.059 76 D CA 0.427 54.446 54.000 0.033 0.000 0.931 76 D CB -0.327 40.483 40.800 0.017 0.000 1.011 76 D HN 0.131 nan 8.370 nan 0.000 0.424 77 E N 0.451 120.668 120.200 0.028 0.000 0.000 77 E HA 0.329 4.679 4.350 -0.000 0.000 0.000 77 E C -0.268 176.360 176.600 0.046 0.000 0.000 77 E CA -0.054 56.362 56.400 0.028 0.000 0.000 77 E CB 0.435 30.143 29.700 0.012 0.000 0.000 77 E HN 0.363 nan 8.360 nan 0.000 0.000 78 A N -1.578 nan 122.820 nan 0.000 0.000 78 A HA 0.538 4.858 4.320 -0.000 0.000 0.000 78 A C 0.239 178.035 177.584 0.354 0.000 0.000 78 A CA -0.111 52.028 52.037 0.170 0.000 0.000 78 A CB 0.592 19.675 19.000 0.139 0.000 0.000 78 A HN 0.887 nan 8.150 nan 0.000 0.000 79 G N -2.186 106.758 108.800 0.239 0.000 2.175 79 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.244 79 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.244 79 G C -0.115 174.761 174.900 -0.040 0.000 0.982 79 G CA 0.691 45.847 45.100 0.093 0.000 0.641 79 G HN 1.410 nan 8.290 nan 0.000 0.527 80 F N -0.457 119.494 119.950 0.002 0.000 2.613 80 F HA 0.811 5.338 4.527 -0.000 0.000 0.342 80 F C 1.107 176.910 175.800 0.004 0.000 1.066 80 F CA -0.899 57.104 58.000 0.005 0.000 1.002 80 F CB 1.346 40.351 39.000 0.009 0.000 1.319 80 F HN -0.046 nan 8.300 nan 0.000 0.495 81 E N -0.657 119.664 120.200 0.201 0.000 2.592 81 E HA 0.172 4.522 4.350 -0.000 0.000 0.184 81 E C -0.130 176.529 176.600 0.098 0.000 1.056 81 E CA 0.280 56.746 56.400 0.110 0.000 1.151 81 E CB -0.307 29.430 29.700 0.062 0.000 1.435 81 E HN 0.465 nan 8.360 nan 0.000 0.496 82 T N 1.266 115.877 114.554 0.094 0.000 2.926 82 T HA 0.360 4.710 4.350 -0.000 0.000 0.307 82 T C 0.758 175.499 174.700 0.068 0.000 1.059 82 T CA 0.187 62.329 62.100 0.070 0.000 1.122 82 T CB 1.016 69.921 68.868 0.062 0.000 0.972 82 T HN 0.289 nan 8.240 nan 0.000 0.545 83 G N 1.455 110.279 108.800 0.041 0.000 2.711 83 G HA2 0.433 4.393 3.960 -0.000 0.000 0.186 83 G HA3 0.433 4.393 3.960 -0.000 0.000 0.186 83 G C -0.140 174.775 174.900 0.025 0.000 1.635 83 G CA -0.090 45.025 45.100 0.025 0.000 1.065 83 G HN 0.924 nan 8.290 nan 0.000 0.545 84 S N -2.405 113.306 115.700 0.018 0.000 2.541 84 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 84 S C 1.015 175.623 174.600 0.014 0.000 1.112 84 S CA 0.213 58.424 58.200 0.018 0.000 0.925 84 S CB 1.540 64.749 63.200 0.016 0.000 1.067 84 S HN 1.073 nan 8.310 nan 0.000 0.479 85 G N 0.709 109.515 108.800 0.011 0.000 2.485 85 G HA2 0.037 3.997 3.960 -0.000 0.000 0.221 85 G HA3 0.037 3.997 3.960 -0.000 0.000 0.221 85 G C 0.165 175.066 174.900 0.002 0.000 1.115 85 G CA 0.677 45.781 45.100 0.006 0.000 0.751 85 G HN 0.800 nan 8.290 nan 0.000 0.567 86 E N 0.015 120.214 120.200 -0.002 0.000 2.290 86 E HA 0.278 4.628 4.350 -0.000 0.000 0.274 86 E C -2.889 173.711 176.600 -0.000 0.000 0.889 86 E CA -1.975 54.422 56.400 -0.006 0.000 0.760 86 E CB 3.187 32.875 29.700 -0.020 0.000 1.206 86 E HN 0.024 nan 8.360 nan 0.000 0.419 87 P HA 0.025 nan 4.420 nan 0.000 0.282 87 P C -0.092 177.238 177.300 0.050 0.000 1.259 87 P CA -0.122 63.003 63.100 0.042 0.000 0.826 87 P CB 1.397 33.121 31.700 0.039 0.000 1.064 88 Q N -0.498 119.394 119.800 0.154 0.000 2.439 88 Q HA -0.256 4.084 4.340 -0.000 0.000 0.247 88 Q C -0.029 175.885 176.000 -0.143 0.000 0.899 88 Q CA 1.846 57.790 55.803 0.236 0.000 1.201 88 Q CB -0.874 27.960 28.738 0.160 0.000 1.608 88 Q HN 0.621 nan 8.270 nan 0.000 0.563 89 E N -1.187 118.871 120.200 -0.236 0.000 2.505 89 E HA 0.096 4.446 4.350 -0.000 0.000 0.212 89 E C -0.559 175.827 176.600 -0.357 0.000 0.825 89 E CA 0.215 56.414 56.400 -0.334 0.000 1.333 89 E CB 0.688 30.293 29.700 -0.159 0.000 1.319 89 E HN 0.228 nan 8.360 nan 0.000 0.658 90 D N 1.212 121.487 120.400 -0.208 0.000 2.795 90 D HA 0.150 4.790 4.640 -0.000 0.000 0.335 90 D C -0.772 175.545 176.300 0.029 0.000 1.262 90 D CA -0.261 53.676 54.000 -0.105 0.000 0.885 90 D CB -0.085 40.690 40.800 -0.043 0.000 1.047 90 D HN 0.070 nan 8.370 nan 0.000 0.500 91 F N 1.033 120.947 119.950 -0.062 0.000 2.506 91 F HA -0.122 4.405 4.527 -0.000 0.000 0.387 91 F C 1.854 177.565 175.800 -0.148 0.000 1.053 91 F CA -0.563 57.381 58.000 -0.094 0.000 1.083 91 F CB 0.602 39.557 39.000 -0.075 0.000 1.010 91 F HN 0.002 nan 8.300 nan 0.000 0.551 92 V N 3.682 123.574 119.914 -0.037 0.000 2.283 92 V HA -0.057 4.063 4.120 -0.000 0.000 0.239 92 V C 1.238 176.897 176.094 -0.725 0.000 1.035 92 V CA 1.574 63.684 62.300 -0.316 0.000 1.018 92 V CB -0.416 31.223 31.823 -0.307 0.000 0.658 92 V HN 0.789 nan 8.190 nan 0.000 0.459 93 A N -1.238 121.201 122.820 -0.634 0.000 2.616 93 A HA 0.673 4.993 4.320 -0.000 0.000 0.253 93 A C -0.949 176.467 177.584 -0.280 0.000 1.239 93 A CA -0.490 51.185 52.037 -0.603 0.000 0.914 93 A CB 1.200 19.889 19.000 -0.519 0.000 1.454 93 A HN 0.348 nan 8.150 nan 0.000 0.460 94 D N -1.441 118.859 120.400 -0.167 0.000 2.626 94 D HA 0.691 5.331 4.640 -0.000 0.000 0.278 94 D C -1.582 174.668 176.300 -0.083 0.000 1.211 94 D CA -0.031 53.890 54.000 -0.132 0.000 0.903 94 D CB 1.997 42.744 40.800 -0.089 0.000 1.408 94 D HN 0.398 nan 8.370 nan 0.000 0.454 95 L N 0.579 121.752 121.223 -0.083 0.000 2.506 95 L HA 0.281 4.621 4.340 -0.000 0.000 0.257 95 L C 0.442 177.283 176.870 -0.050 0.000 0.964 95 L CA -0.671 54.136 54.840 -0.056 0.000 0.836 95 L CB 2.119 44.141 42.059 -0.061 0.000 1.384 95 L HN 0.487 nan 8.230 nan 0.000 0.410 96 S N 0.664 116.345 115.700 -0.032 0.000 2.552 96 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 96 S C 0.841 175.424 174.600 -0.028 0.000 1.168 96 S CA -0.372 57.812 58.200 -0.027 0.000 1.026 96 S CB 1.084 64.275 63.200 -0.016 0.000 1.120 96 S HN 0.307 nan 8.310 nan 0.000 0.514 97 V N 1.169 121.070 119.914 -0.021 0.000 2.599 97 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 97 V C 2.021 178.106 176.094 -0.015 0.000 1.046 97 V CA 1.437 63.725 62.300 -0.019 0.000 1.065 97 V CB -0.872 30.942 31.823 -0.014 0.000 0.703 97 V HN 0.759 nan 8.190 nan 0.000 0.464 98 D N 0.114 120.507 120.400 -0.011 0.000 2.224 98 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 98 D C 2.039 178.332 176.300 -0.012 0.000 0.965 98 D CA 0.758 54.753 54.000 -0.008 0.000 0.852 98 D CB -0.059 40.738 40.800 -0.005 0.000 0.947 98 D HN 0.497 nan 8.370 nan 0.000 0.494 99 Q N 0.202 119.994 119.800 -0.014 0.000 2.541 99 Q HA -0.032 4.308 4.340 -0.000 0.000 0.215 99 Q C 1.404 177.391 176.000 -0.022 0.000 0.977 99 Q CA 0.305 56.099 55.803 -0.016 0.000 0.934 99 Q CB 0.532 29.261 28.738 -0.016 0.000 0.988 99 Q HN 0.164 nan 8.270 nan 0.000 0.521 100 V N -1.295 118.605 119.914 -0.023 0.000 3.497 100 V HA -0.009 4.111 4.120 -0.000 0.000 0.272 100 V C 1.390 177.468 176.094 -0.026 0.000 1.474 100 V CA 0.252 62.536 62.300 -0.027 0.000 1.025 100 V CB 0.373 32.179 31.823 -0.028 0.000 0.820 100 V HN 0.117 nan 8.190 nan 0.000 0.437 101 K N 0.414 120.803 120.400 -0.019 0.000 2.228 101 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 101 K C 2.040 178.628 176.600 -0.020 0.000 1.051 101 K CA 1.077 57.357 56.287 -0.013 0.000 0.960 101 K CB 0.041 32.539 32.500 -0.003 0.000 0.743 101 K HN 0.522 nan 8.250 nan 0.000 0.458 102 Q N 0.484 120.271 119.800 -0.023 0.000 2.123 102 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 102 Q C 2.104 178.073 176.000 -0.052 0.000 0.958 102 Q CA 0.804 56.590 55.803 -0.027 0.000 0.841 102 Q CB 0.053 28.781 28.738 -0.017 0.000 0.915 102 Q HN 0.276 nan 8.270 nan 0.000 0.455 103 I N 1.087 121.627 120.570 -0.049 0.000 2.423 103 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 103 I C 2.147 178.204 176.117 -0.098 0.000 1.151 103 I CA 0.920 62.184 61.300 -0.061 0.000 1.421 103 I CB -0.286 37.687 38.000 -0.045 0.000 1.079 103 I HN 0.130 nan 8.210 nan 0.000 0.431 104 A N 0.105 122.864 122.820 -0.101 0.000 2.169 104 A HA -0.066 4.254 4.320 -0.000 0.000 0.212 104 A C 1.900 179.300 177.584 -0.306 0.000 1.153 104 A CA 0.714 52.664 52.037 -0.144 0.000 0.756 104 A CB -0.350 18.608 19.000 -0.069 0.000 0.813 104 A HN 0.429 nan 8.150 nan 0.000 0.471 105 E N -0.744 119.310 120.200 -0.244 0.000 2.479 105 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 105 E C 1.524 177.935 176.600 -0.314 0.000 1.049 105 E CA 0.140 56.374 56.400 -0.276 0.000 0.870 105 E CB 0.193 29.875 29.700 -0.030 0.000 0.944 105 E HN 0.721 nan 8.360 nan 0.000 0.492 106 Q N 0.319 119.950 119.800 -0.280 0.000 2.499 106 Q HA 0.122 4.462 4.340 -0.000 0.000 0.213 106 Q C 0.734 176.635 176.000 -0.166 0.000 0.929 106 Q CA 0.317 56.026 55.803 -0.156 0.000 0.904 106 Q CB 0.381 29.068 28.738 -0.086 0.000 1.052 106 Q HN -0.050 nan 8.270 nan 0.000 0.589 107 K N 1.472 121.759 120.400 -0.189 0.000 3.277 107 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 107 K C 0.471 177.009 176.600 -0.104 0.000 1.182 107 K CA -0.087 56.132 56.287 -0.113 0.000 1.219 107 K CB 0.106 32.559 32.500 -0.078 0.000 1.373 107 K HN 0.241 nan 8.250 nan 0.000 0.392 108 H N 0.790 119.850 119.070 -0.016 0.000 2.423 108 H HA -0.054 4.502 4.556 -0.000 0.000 0.297 108 H C -0.663 174.645 175.328 -0.033 0.000 1.075 108 H CA 0.950 56.984 56.048 -0.024 0.000 1.342 108 H CB -0.559 29.188 29.762 -0.024 0.000 1.395 108 H HN 0.410 nan 8.280 nan 0.000 0.530 109 P HA -0.013 nan 4.420 nan 0.000 0.220 109 P C 1.040 178.347 177.300 0.012 0.000 1.154 109 P CA 0.795 63.915 63.100 0.033 0.000 0.837 109 P CB 0.417 32.132 31.700 0.025 0.000 0.815 110 D N 0.443 120.847 120.400 0.006 0.000 2.182 110 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 110 D C 1.087 177.387 176.300 -0.000 0.000 0.986 110 D CA 0.860 54.859 54.000 -0.002 0.000 0.847 110 D CB 0.042 40.836 40.800 -0.010 0.000 0.942 110 D HN 0.265 nan 8.370 nan 0.000 0.467 111 L N 0.787 122.012 121.223 0.003 0.000 2.343 111 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 111 L C 1.616 178.491 176.870 0.009 0.000 1.056 111 L CA -0.586 54.260 54.840 0.010 0.000 0.804 111 L CB 1.718 43.785 42.059 0.013 0.000 1.203 111 L HN -0.200 nan 8.230 nan 0.000 0.440 112 L N 0.384 121.619 121.223 0.020 0.000 2.249 112 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 112 L C 1.533 178.422 176.870 0.033 0.000 1.090 112 L CA 0.050 54.900 54.840 0.016 0.000 0.802 112 L CB -0.311 41.781 42.059 0.054 0.000 0.947 112 L HN 0.818 nan 8.230 nan 0.000 0.453 113 S N -0.731 115.029 115.700 0.100 0.000 2.555 113 S HA -0.143 4.327 4.470 -0.000 0.000 0.264 113 S C 0.532 175.234 174.600 0.171 0.000 1.378 113 S CA 0.375 58.698 58.200 0.205 0.000 0.996 113 S CB 0.141 63.424 63.200 0.138 0.000 0.869 113 S HN 0.146 nan 8.310 nan 0.000 0.546 114 Y N -0.239 120.074 120.300 0.022 0.000 2.506 114 Y HA 0.344 4.894 4.550 -0.000 0.000 0.287 114 Y C 0.996 176.907 175.900 0.019 0.000 1.147 114 Y CA -0.160 57.950 58.100 0.016 0.000 1.241 114 Y CB -0.238 38.227 38.460 0.008 0.000 1.279 114 Y HN 0.553 nan 8.280 nan 0.000 0.527 115 D N 0.334 120.854 120.400 0.199 0.000 2.294 115 D HA 0.222 4.862 4.640 -0.000 0.000 0.250 115 D C 1.203 177.563 176.300 0.100 0.000 1.058 115 D CA -0.179 53.889 54.000 0.114 0.000 0.950 115 D CB 1.934 42.784 40.800 0.083 0.000 1.158 115 D HN 0.032 nan 8.370 nan 0.000 0.453 116 L N 0.542 121.817 121.223 0.086 0.000 2.201 116 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 116 L C 2.309 179.216 176.870 0.062 0.000 1.105 116 L CA 0.910 55.806 54.840 0.093 0.000 0.775 116 L CB -0.543 41.570 42.059 0.091 0.000 0.913 116 L HN 0.386 nan 8.230 nan 0.000 0.440 117 T N -0.229 114.356 114.554 0.051 0.000 2.652 117 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 117 T C 1.718 176.438 174.700 0.033 0.000 1.039 117 T CA 1.698 63.819 62.100 0.035 0.000 1.153 117 T CB -0.297 68.589 68.868 0.029 0.000 0.863 117 T HN 0.377 nan 8.240 nan 0.000 0.428 118 N N 1.678 120.406 118.700 0.046 0.000 2.106 118 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 118 N C 2.311 177.845 175.510 0.041 0.000 1.029 118 N CA 1.260 54.337 53.050 0.045 0.000 0.848 118 N CB -0.610 37.916 38.487 0.066 0.000 1.007 118 N HN 0.408 nan 8.380 nan 0.000 0.423 119 A N 1.360 124.212 122.820 0.052 0.000 2.054 119 A HA -0.153 4.167 4.320 -0.000 0.000 0.223 119 A C 2.387 179.975 177.584 0.007 0.000 1.169 119 A CA 2.120 54.178 52.037 0.035 0.000 0.655 119 A CB -0.680 18.349 19.000 0.049 0.000 0.812 119 A HN 0.393 nan 8.150 nan 0.000 0.462 120 A N -0.177 122.648 122.820 0.009 0.000 1.854 120 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 120 A C 2.033 179.615 177.584 -0.004 0.000 1.192 120 A CA 1.595 53.630 52.037 -0.003 0.000 0.611 120 A CB -0.487 18.513 19.000 0.001 0.000 0.832 120 A HN 0.542 nan 8.150 nan 0.000 0.442 121 K N 0.188 120.590 120.400 0.004 0.000 2.077 121 K HA -0.262 4.058 4.320 -0.000 0.000 0.213 121 K C 1.888 178.488 176.600 0.000 0.000 1.051 121 K CA 2.006 58.294 56.287 0.002 0.000 0.929 121 K CB -0.363 32.142 32.500 0.009 0.000 0.715 121 K HN 0.664 nan 8.250 nan 0.000 0.451 122 E N 0.596 120.798 120.200 0.004 0.000 2.038 122 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 122 E C 2.180 178.776 176.600 -0.007 0.000 1.000 122 E CA 1.567 57.969 56.400 0.002 0.000 0.803 122 E CB -0.222 29.482 29.700 0.006 0.000 0.750 122 E HN 0.073 nan 8.360 nan 0.000 0.448 123 V N 1.432 121.338 119.914 -0.014 0.000 2.287 123 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 123 V C 2.121 178.202 176.094 -0.022 0.000 1.053 123 V CA 1.491 63.778 62.300 -0.022 0.000 1.027 123 V CB -0.491 31.315 31.823 -0.029 0.000 0.646 123 V HN 0.131 nan 8.190 nan 0.000 0.447 124 V N 1.103 121.005 119.914 -0.021 0.000 3.535 124 V HA 0.066 4.186 4.120 -0.000 0.000 0.276 124 V C 1.866 177.948 176.094 -0.020 0.000 1.227 124 V CA 1.395 63.680 62.300 -0.025 0.000 1.209 124 V CB -1.230 30.579 31.823 -0.024 0.000 0.969 124 V HN 0.568 nan 8.190 nan 0.000 0.469 125 G N -0.378 108.413 108.800 -0.015 0.000 2.848 125 G HA2 0.023 3.983 3.960 -0.000 0.000 0.213 125 G HA3 0.023 3.983 3.960 -0.000 0.000 0.213 125 G C 1.031 175.927 174.900 -0.008 0.000 1.101 125 G CA 0.498 45.593 45.100 -0.008 0.000 0.778 125 G HN 0.489 nan 8.290 nan 0.000 0.536 126 T N 0.152 114.699 114.554 -0.012 0.000 3.215 126 T HA 0.182 4.532 4.350 -0.000 0.000 0.271 126 T C 1.330 176.021 174.700 -0.015 0.000 1.012 126 T CA -0.151 61.943 62.100 -0.010 0.000 0.899 126 T CB 0.096 68.959 68.868 -0.009 0.000 1.089 126 T HN 0.293 nan 8.240 nan 0.000 0.552 127 C N 0.586 119.872 119.300 -0.023 0.000 2.617 127 C HA 0.088 4.548 4.460 -0.000 0.000 0.297 127 C C 2.583 177.551 174.990 -0.038 0.000 1.689 127 C CA 0.013 59.007 59.018 -0.040 0.000 2.073 127 C CB -0.763 26.941 27.740 -0.060 0.000 1.751 127 C HN 0.394 nan 8.230 nan 0.000 0.731 128 T N 2.382 116.914 114.554 -0.037 0.000 3.118 128 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 128 T C 1.219 175.949 174.700 0.049 0.000 1.166 128 T CA 1.403 63.498 62.100 -0.009 0.000 1.073 128 T CB -0.521 68.345 68.868 -0.003 0.000 0.884 128 T HN 0.711 nan 8.240 nan 0.000 0.550 129 S N -0.110 115.606 115.700 0.026 0.000 2.574 129 S HA 0.439 4.909 4.470 -0.000 0.000 0.242 129 S C 0.981 175.599 174.600 0.031 0.000 0.982 129 S CA -0.501 57.718 58.200 0.032 0.000 0.977 129 S CB -0.098 63.112 63.200 0.016 0.000 0.814 129 S HN 0.451 nan 8.310 nan 0.000 0.464 130 L N -0.787 120.459 121.223 0.038 0.000 3.122 130 L HA 0.485 4.825 4.340 -0.000 0.000 0.296 130 L C 1.198 178.105 176.870 0.061 0.000 1.040 130 L CA 0.126 54.983 54.840 0.028 0.000 1.164 130 L CB 0.164 42.221 42.059 -0.004 0.000 1.990 130 L HN 0.441 nan 8.230 nan 0.000 0.579 131 G N 1.309 110.168 108.800 0.100 0.000 2.186 131 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.130 131 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.130 131 G C -0.073 174.774 174.900 -0.089 0.000 1.031 131 G CA -0.186 45.066 45.100 0.254 0.000 0.697 131 G HN -0.004 nan 8.290 nan 0.000 0.494 132 V N 2.320 122.124 119.914 -0.184 0.000 2.525 132 V HA 0.252 4.372 4.120 -0.000 0.000 0.326 132 V C 1.404 177.296 176.094 -0.336 0.000 1.477 132 V CA 0.370 62.530 62.300 -0.233 0.000 1.579 132 V CB -0.361 31.376 31.823 -0.142 0.000 1.489 132 V HN 0.447 nan 8.190 nan 0.000 0.541 133 T N 3.269 117.474 114.554 -0.582 0.000 2.934 133 T HA 0.167 4.517 4.350 -0.000 0.000 0.321 133 T C 0.208 174.728 174.700 -0.300 0.000 1.080 133 T CA 0.863 62.603 62.100 -0.601 0.000 1.132 133 T CB 0.501 68.927 68.868 -0.737 0.000 1.039 133 T HN 0.303 nan 8.240 nan 0.000 0.543 134 I N 2.120 122.555 120.570 -0.225 0.000 2.822 134 I HA 0.626 4.796 4.170 -0.000 0.000 0.312 134 I C 0.175 176.232 176.117 -0.100 0.000 1.011 134 I CA -0.896 60.324 61.300 -0.133 0.000 1.105 134 I CB 1.972 39.911 38.000 -0.101 0.000 1.291 134 I HN 0.805 nan 8.210 nan 0.000 0.474 135 E N 0.000 120.160 120.200 -0.067 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 135 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440