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 3ccl_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 0.000 174.900 174.900 0.000 0.000 0.000 66 G CA 0.000 45.102 45.100 0.002 0.000 0.000 67 V N 5.009 124.922 119.914 -0.001 0.000 2.585 67 V HA 0.326 4.446 4.120 -0.000 0.000 0.296 67 V C -1.040 175.050 176.094 -0.006 0.000 1.035 67 V CA -0.922 61.374 62.300 -0.006 0.000 1.084 67 V CB 0.644 32.458 31.823 -0.014 0.000 0.953 67 V HN 0.457 nan 8.190 nan 0.000 0.483 68 P HA 0.201 nan 4.420 nan 0.000 0.271 68 P C -2.442 174.856 177.300 -0.003 0.000 1.238 68 P CA -1.009 62.090 63.100 -0.002 0.000 0.794 68 P CB -0.327 31.372 31.700 -0.001 0.000 0.959 69 P HA -0.023 nan 4.420 nan 0.000 0.271 69 P C 0.815 178.115 177.300 0.000 0.000 1.238 69 P CA 0.114 63.215 63.100 0.001 0.000 0.794 69 P CB 0.152 31.854 31.700 0.004 0.000 0.959 70 T N 0.728 115.283 114.554 0.001 0.000 2.701 70 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 70 T C 1.949 176.653 174.700 0.007 0.000 1.040 70 T CA 1.890 63.990 62.100 0.001 0.000 1.147 70 T CB -0.901 67.968 68.868 0.002 0.000 0.865 70 T HN 0.529 nan 8.240 nan 0.000 0.426 71 A N 1.525 124.351 122.820 0.010 0.000 1.997 71 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 71 A C 2.171 179.766 177.584 0.018 0.000 1.172 71 A CA 1.854 53.900 52.037 0.015 0.000 0.645 71 A CB -0.533 18.476 19.000 0.015 0.000 0.813 71 A HN 0.613 nan 8.150 nan 0.000 0.454 72 E N -0.456 119.752 120.200 0.014 0.000 2.060 72 E HA 0.011 4.361 4.350 -0.000 0.000 0.189 72 E C 1.840 178.448 176.600 0.014 0.000 0.974 72 E CA 0.670 57.079 56.400 0.015 0.000 0.808 72 E CB -0.251 29.455 29.700 0.010 0.000 0.768 72 E HN 0.597 nan 8.360 nan 0.000 0.453 73 L N 1.119 122.347 121.223 0.008 0.000 2.351 73 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 73 L C 2.205 179.082 176.870 0.011 0.000 1.127 73 L CA 0.783 55.626 54.840 0.005 0.000 0.786 73 L CB -0.387 41.670 42.059 -0.003 0.000 0.914 73 L HN 0.208 nan 8.230 nan 0.000 0.443 74 I N -0.476 120.105 120.570 0.018 0.000 2.296 74 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 74 I C 2.254 178.397 176.117 0.045 0.000 1.087 74 I CA 0.944 62.261 61.300 0.028 0.000 1.393 74 I CB -0.209 37.808 38.000 0.028 0.000 1.093 74 I HN 0.100 nan 8.210 nan 0.000 0.421 75 K N 0.938 121.367 120.400 0.049 0.000 2.360 75 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 75 K C 1.333 177.961 176.600 0.048 0.000 1.046 75 K CA 1.079 57.406 56.287 0.066 0.000 0.940 75 K CB -0.170 32.365 32.500 0.059 0.000 0.748 75 K HN 0.385 nan 8.250 nan 0.000 0.465 76 D N 1.225 121.643 120.400 0.029 0.000 2.084 76 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 76 D C 1.349 177.655 176.300 0.011 0.000 0.981 76 D CA 1.195 55.203 54.000 0.013 0.000 0.841 76 D CB -0.091 40.714 40.800 0.007 0.000 0.997 76 D HN 0.268 nan 8.370 nan 0.000 0.454 77 E N 0.447 120.657 120.200 0.017 0.000 2.511 77 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 77 E C 1.523 178.145 176.600 0.036 0.000 1.066 77 E CA 0.066 56.475 56.400 0.016 0.000 0.871 77 E CB 0.268 29.976 29.700 0.013 0.000 0.863 77 E HN 0.157 nan 8.360 nan 0.000 0.520 78 A N 0.171 123.031 122.820 0.066 0.000 1.956 78 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 78 A C 2.019 179.679 177.584 0.128 0.000 1.188 78 A CA 0.943 53.070 52.037 0.150 0.000 0.675 78 A CB -0.160 18.961 19.000 0.202 0.000 0.845 78 A HN 0.326 nan 8.150 nan 0.000 0.455 79 G N -2.364 106.435 108.800 -0.001 0.000 2.199 79 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 79 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 79 G C 0.040 174.734 174.900 -0.344 0.000 0.982 79 G CA 0.374 45.352 45.100 -0.204 0.000 0.632 79 G HN 0.420 nan 8.290 nan 0.000 0.529 80 F N 0.565 120.518 119.950 0.006 0.000 2.450 80 F HA 0.717 5.244 4.527 -0.000 0.000 0.332 80 F C 1.157 176.962 175.800 0.008 0.000 1.093 80 F CA -0.840 57.166 58.000 0.009 0.000 1.003 80 F CB 1.696 40.704 39.000 0.014 0.000 1.151 80 F HN -0.031 nan 8.300 nan 0.000 0.474 81 E N 0.239 120.547 120.200 0.181 0.000 2.045 81 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 81 E C 0.209 176.870 176.600 0.101 0.000 0.953 81 E CA 0.578 57.041 56.400 0.105 0.000 0.859 81 E CB -0.421 29.317 29.700 0.064 0.000 0.854 81 E HN 0.473 nan 8.360 nan 0.000 0.471 82 T N 1.196 115.806 114.554 0.094 0.000 2.930 82 T HA 0.306 4.656 4.350 -0.000 0.000 0.306 82 T C 0.913 175.648 174.700 0.059 0.000 1.045 82 T CA 0.123 62.262 62.100 0.065 0.000 1.134 82 T CB 1.154 70.055 68.868 0.054 0.000 0.961 82 T HN 0.307 nan 8.240 nan 0.000 0.545 83 G N 1.926 110.745 108.800 0.033 0.000 2.830 83 G HA2 0.390 4.350 3.960 -0.000 0.000 0.172 83 G HA3 0.390 4.350 3.960 -0.000 0.000 0.172 83 G C 0.134 175.030 174.900 -0.006 0.000 1.782 83 G CA 0.424 45.532 45.100 0.014 0.000 0.900 83 G HN 1.014 nan 8.290 nan 0.000 0.389 84 S N -3.175 112.519 115.700 -0.011 0.000 2.588 84 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 84 S C 0.748 175.335 174.600 -0.022 0.000 1.157 84 S CA 0.305 58.491 58.200 -0.023 0.000 0.824 84 S CB 1.304 64.480 63.200 -0.040 0.000 1.126 84 S HN 0.989 nan 8.310 nan 0.000 0.464 85 G N -0.287 108.497 108.800 -0.027 0.000 2.511 85 G HA2 0.263 4.223 3.960 -0.000 0.000 0.217 85 G HA3 0.263 4.223 3.960 -0.000 0.000 0.217 85 G C 0.035 174.914 174.900 -0.035 0.000 1.133 85 G CA 0.232 45.316 45.100 -0.025 0.000 0.792 85 G HN 0.751 nan 8.290 nan 0.000 0.539 86 E N 0.609 120.779 120.200 -0.050 0.000 2.317 86 E HA 0.209 4.559 4.350 -0.000 0.000 0.270 86 E C -2.843 173.703 176.600 -0.089 0.000 0.899 86 E CA -1.865 54.496 56.400 -0.065 0.000 0.814 86 E CB 2.980 32.634 29.700 -0.076 0.000 1.296 86 E HN 0.039 nan 8.360 nan 0.000 0.404 87 P HA -0.086 nan 4.420 nan 0.000 0.271 87 P C 0.315 177.531 177.300 -0.140 0.000 1.216 87 P CA 0.471 63.529 63.100 -0.071 0.000 0.776 87 P CB 1.694 33.376 31.700 -0.029 0.000 0.881 88 Q N 0.841 120.522 119.800 -0.198 0.000 2.451 88 Q HA -0.315 4.025 4.340 -0.000 0.000 0.176 88 Q C 1.143 176.630 176.000 -0.855 0.000 2.730 88 Q CA 2.327 57.858 55.803 -0.454 0.000 0.574 88 Q CB -1.550 27.094 28.738 -0.157 0.000 0.548 88 Q HN 0.603 nan 8.270 nan 0.000 0.607 89 E N 0.006 119.930 120.200 -0.461 0.000 2.208 89 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 89 E C -0.281 176.089 176.600 -0.383 0.000 0.988 89 E CA 0.930 57.105 56.400 -0.376 0.000 0.828 89 E CB 0.235 29.813 29.700 -0.203 0.000 0.763 89 E HN 0.304 nan 8.360 nan 0.000 0.478 90 D N 0.301 120.492 120.400 -0.349 0.000 2.432 90 D HA 0.157 4.797 4.640 -0.000 0.000 0.265 90 D C -1.016 175.183 176.300 -0.168 0.000 1.160 90 D CA -0.225 53.645 54.000 -0.215 0.000 0.911 90 D CB 0.215 40.943 40.800 -0.120 0.000 1.052 90 D HN -0.012 nan 8.370 nan 0.000 0.508 91 F N 1.244 121.149 119.950 -0.076 0.000 2.506 91 F HA 0.014 4.541 4.527 -0.000 0.000 0.371 91 F C 1.594 177.291 175.800 -0.172 0.000 1.078 91 F CA -0.450 57.488 58.000 -0.104 0.000 1.195 91 F CB 0.992 39.943 39.000 -0.081 0.000 1.099 91 F HN 0.059 nan 8.300 nan 0.000 0.548 92 V N 3.021 122.919 119.914 -0.026 0.000 3.355 92 V HA 0.234 4.354 4.120 -0.000 0.000 0.210 92 V C 1.103 176.792 176.094 -0.675 0.000 1.157 92 V CA 0.397 62.481 62.300 -0.360 0.000 1.336 92 V CB -0.699 30.927 31.823 -0.329 0.000 1.317 92 V HN 0.759 nan 8.190 nan 0.000 0.503 93 A N 0.006 122.498 122.820 -0.546 0.000 2.292 93 A HA 0.437 4.757 4.320 -0.000 0.000 0.265 93 A C -0.681 176.832 177.584 -0.118 0.000 1.133 93 A CA 0.284 52.120 52.037 -0.334 0.000 0.807 93 A CB -0.108 18.889 19.000 -0.005 0.000 1.102 93 A HN 0.670 nan 8.150 nan 0.000 0.502 94 D N -2.012 118.404 120.400 0.026 0.000 2.661 94 D HA 0.627 5.267 4.640 -0.000 0.000 0.228 94 D C -0.654 175.653 176.300 0.013 0.000 1.210 94 D CA -0.383 53.609 54.000 -0.012 0.000 0.826 94 D CB 1.545 42.347 40.800 0.003 0.000 1.542 94 D HN 0.422 nan 8.370 nan 0.000 0.447 95 L N 0.228 121.436 121.223 -0.024 0.000 2.307 95 L HA 0.791 5.130 4.340 -0.000 0.000 0.252 95 L C -0.234 176.623 176.870 -0.022 0.000 1.191 95 L CA -0.567 54.265 54.840 -0.013 0.000 1.206 95 L CB 1.620 43.668 42.059 -0.018 0.000 1.687 95 L HN 0.659 nan 8.230 nan 0.000 0.520 96 S N -2.084 113.604 115.700 -0.019 0.000 2.800 96 S HA 0.357 4.827 4.470 -0.000 0.000 0.293 96 S C 0.237 174.827 174.600 -0.016 0.000 1.209 96 S CA -0.372 57.817 58.200 -0.019 0.000 0.884 96 S CB 0.935 64.128 63.200 -0.011 0.000 1.244 96 S HN 0.137 nan 8.310 nan 0.000 0.540 97 V N 1.632 121.538 119.914 -0.013 0.000 2.273 97 V HA -0.044 4.076 4.120 -0.000 0.000 0.242 97 V C 2.049 178.139 176.094 -0.006 0.000 1.035 97 V CA 2.054 64.348 62.300 -0.010 0.000 1.013 97 V CB -0.920 30.898 31.823 -0.008 0.000 0.652 97 V HN 0.869 nan 8.190 nan 0.000 0.452 98 D N -0.179 120.218 120.400 -0.005 0.000 2.264 98 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 98 D C 2.079 178.377 176.300 -0.004 0.000 0.966 98 D CA 0.846 54.844 54.000 -0.003 0.000 0.864 98 D CB -0.098 40.700 40.800 -0.002 0.000 0.933 98 D HN 0.530 nan 8.370 nan 0.000 0.499 99 Q N 0.146 119.943 119.800 -0.005 0.000 2.515 99 Q HA -0.021 4.319 4.340 -0.000 0.000 0.212 99 Q C 1.539 177.536 176.000 -0.005 0.000 0.970 99 Q CA 0.209 56.010 55.803 -0.004 0.000 0.941 99 Q CB 0.585 29.322 28.738 -0.002 0.000 0.998 99 Q HN 0.159 nan 8.270 nan 0.000 0.518 100 V N -1.032 118.878 119.914 -0.007 0.000 3.473 100 V HA -0.026 4.094 4.120 -0.000 0.000 0.253 100 V C 1.498 177.587 176.094 -0.009 0.000 1.340 100 V CA 0.373 62.669 62.300 -0.008 0.000 1.103 100 V CB 0.279 32.097 31.823 -0.007 0.000 0.881 100 V HN 0.129 nan 8.190 nan 0.000 0.451 101 K N 0.365 120.762 120.400 -0.005 0.000 2.217 101 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 101 K C 2.059 178.655 176.600 -0.007 0.000 1.051 101 K CA 1.118 57.403 56.287 -0.002 0.000 0.952 101 K CB 0.011 32.512 32.500 0.002 0.000 0.736 101 K HN 0.519 nan 8.250 nan 0.000 0.453 102 Q N 0.464 120.258 119.800 -0.010 0.000 2.096 102 Q HA 0.020 4.360 4.340 -0.000 0.000 0.197 102 Q C 2.079 178.062 176.000 -0.028 0.000 0.964 102 Q CA 0.882 56.677 55.803 -0.014 0.000 0.838 102 Q CB 0.085 28.818 28.738 -0.009 0.000 0.906 102 Q HN 0.300 nan 8.270 nan 0.000 0.444 103 I N 0.738 121.291 120.570 -0.029 0.000 2.493 103 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 103 I C 2.221 178.297 176.117 -0.067 0.000 1.160 103 I CA 0.633 61.909 61.300 -0.040 0.000 1.445 103 I CB -0.272 37.712 38.000 -0.026 0.000 1.086 103 I HN 0.120 nan 8.210 nan 0.000 0.433 104 A N 0.672 123.457 122.820 -0.059 0.000 2.014 104 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 104 A C 2.123 179.614 177.584 -0.155 0.000 1.163 104 A CA 1.162 53.154 52.037 -0.075 0.000 0.652 104 A CB -0.359 18.625 19.000 -0.027 0.000 0.808 104 A HN 0.439 nan 8.150 nan 0.000 0.449 105 E N -0.305 119.818 120.200 -0.128 0.000 2.216 105 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 105 E C 2.082 178.485 176.600 -0.330 0.000 0.988 105 E CA 0.823 57.132 56.400 -0.151 0.000 0.834 105 E CB -0.097 29.594 29.700 -0.016 0.000 0.772 105 E HN 0.730 nan 8.360 nan 0.000 0.479 106 Q N 1.292 120.952 119.800 -0.233 0.000 1.916 106 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 106 Q C 0.477 176.319 176.000 -0.263 0.000 0.983 106 Q CA 0.895 56.586 55.803 -0.186 0.000 0.846 106 Q CB -0.139 28.541 28.738 -0.097 0.000 0.909 106 Q HN 0.032 nan 8.270 nan 0.000 0.427 107 K N 1.772 122.040 120.400 -0.221 0.000 2.165 107 K HA -0.005 4.315 4.320 -0.000 0.000 0.270 107 K C 0.326 176.805 176.600 -0.201 0.000 1.091 107 K CA -0.052 56.142 56.287 -0.156 0.000 1.019 107 K CB 0.281 32.731 32.500 -0.084 0.000 1.101 107 K HN 0.309 nan 8.250 nan 0.000 0.397 108 H N 1.917 120.982 119.070 -0.009 0.000 2.422 108 H HA 0.013 4.569 4.556 -0.000 0.000 0.303 108 H C -0.799 174.513 175.328 -0.026 0.000 1.033 108 H CA 0.470 56.508 56.048 -0.017 0.000 1.335 108 H CB -0.473 29.277 29.762 -0.020 0.000 1.458 108 H HN 0.485 nan 8.280 nan 0.000 0.556 109 P HA -0.011 nan 4.420 nan 0.000 0.224 109 P C 0.388 177.701 177.300 0.022 0.000 1.157 109 P CA 1.002 64.125 63.100 0.039 0.000 0.799 109 P CB 0.357 32.074 31.700 0.029 0.000 0.809 110 D N 0.373 120.784 120.400 0.019 0.000 2.117 110 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 110 D C 0.883 177.191 176.300 0.013 0.000 0.987 110 D CA 0.913 54.918 54.000 0.009 0.000 0.829 110 D CB -0.381 40.418 40.800 -0.002 0.000 0.961 110 D HN 0.203 nan 8.370 nan 0.000 0.460 111 L N 1.070 122.305 121.223 0.019 0.000 2.312 111 L HA 0.273 4.613 4.340 -0.000 0.000 0.281 111 L C 1.028 177.922 176.870 0.039 0.000 1.070 111 L CA -0.449 54.409 54.840 0.030 0.000 0.805 111 L CB 1.621 43.699 42.059 0.032 0.000 1.174 111 L HN -0.033 nan 8.230 nan 0.000 0.434 112 L N 1.084 122.337 121.223 0.051 0.000 2.478 112 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 112 L C 1.294 178.246 176.870 0.137 0.000 1.140 112 L CA 0.012 54.891 54.840 0.066 0.000 0.842 112 L CB -0.340 41.771 42.059 0.086 0.000 0.953 112 L HN 0.748 nan 8.230 nan 0.000 0.452 113 S N -1.258 114.532 115.700 0.151 0.000 2.568 113 S HA 0.012 4.482 4.470 -0.000 0.000 0.282 113 S C 0.544 175.308 174.600 0.273 0.000 1.338 113 S CA -0.311 58.032 58.200 0.238 0.000 1.045 113 S CB 0.473 63.759 63.200 0.144 0.000 0.873 113 S HN 0.079 nan 8.310 nan 0.000 0.516 114 Y N 0.679 120.996 120.300 0.028 0.000 2.301 114 Y HA 0.216 4.766 4.550 -0.000 0.000 0.295 114 Y C 1.242 177.158 175.900 0.027 0.000 1.126 114 Y CA -0.146 57.967 58.100 0.022 0.000 1.154 114 Y CB -0.451 38.016 38.460 0.011 0.000 1.075 114 Y HN 0.603 nan 8.280 nan 0.000 0.534 115 D N 0.066 120.590 120.400 0.207 0.000 2.387 115 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 115 D C 1.148 177.512 176.300 0.107 0.000 1.141 115 D CA -0.229 53.844 54.000 0.121 0.000 0.987 115 D CB 1.689 42.538 40.800 0.082 0.000 1.116 115 D HN 0.034 nan 8.370 nan 0.000 0.491 116 L N 0.223 121.497 121.223 0.087 0.000 2.341 116 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 116 L C 2.385 179.288 176.870 0.055 0.000 1.115 116 L CA 0.666 55.555 54.840 0.081 0.000 0.820 116 L CB -0.389 41.715 42.059 0.076 0.000 0.944 116 L HN 0.364 nan 8.230 nan 0.000 0.452 117 T N -0.067 114.515 114.554 0.047 0.000 2.622 117 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 117 T C 1.676 176.395 174.700 0.032 0.000 1.047 117 T CA 1.650 63.770 62.100 0.033 0.000 1.159 117 T CB -0.279 68.605 68.868 0.027 0.000 0.863 117 T HN 0.358 nan 8.240 nan 0.000 0.422 118 N N 1.555 120.280 118.700 0.041 0.000 2.309 118 N HA 0.021 4.761 4.740 -0.000 0.000 0.182 118 N C 2.178 177.714 175.510 0.042 0.000 1.018 118 N CA 1.010 54.084 53.050 0.041 0.000 0.876 118 N CB -0.348 38.169 38.487 0.051 0.000 0.972 118 N HN 0.409 nan 8.380 nan 0.000 0.434 119 A N 1.381 124.231 122.820 0.050 0.000 1.940 119 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 119 A C 2.414 180.008 177.584 0.016 0.000 1.176 119 A CA 1.819 53.878 52.037 0.037 0.000 0.631 119 A CB -0.546 18.479 19.000 0.042 0.000 0.814 119 A HN 0.339 nan 8.150 nan 0.000 0.446 120 A N -0.112 122.718 122.820 0.016 0.000 1.897 120 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 120 A C 2.050 179.639 177.584 0.008 0.000 1.181 120 A CA 1.544 53.585 52.037 0.007 0.000 0.620 120 A CB -0.390 18.614 19.000 0.008 0.000 0.821 120 A HN 0.541 nan 8.150 nan 0.000 0.443 121 K N 0.147 120.555 120.400 0.013 0.000 2.074 121 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 121 K C 1.891 178.498 176.600 0.013 0.000 1.048 121 K CA 1.812 58.107 56.287 0.013 0.000 0.926 121 K CB -0.253 32.257 32.500 0.015 0.000 0.713 121 K HN 0.640 nan 8.250 nan 0.000 0.444 122 E N 0.548 120.757 120.200 0.015 0.000 2.051 122 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 122 E C 2.132 178.738 176.600 0.009 0.000 0.991 122 E CA 1.352 57.761 56.400 0.014 0.000 0.799 122 E CB -0.114 29.596 29.700 0.018 0.000 0.748 122 E HN 0.051 nan 8.360 nan 0.000 0.449 123 V N 1.266 121.183 119.914 0.005 0.000 2.332 123 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 123 V C 2.346 178.443 176.094 0.004 0.000 1.055 123 V CA 1.410 63.710 62.300 0.001 0.000 1.038 123 V CB -0.416 31.404 31.823 -0.005 0.000 0.651 123 V HN 0.134 nan 8.190 nan 0.000 0.450 124 V N 1.031 120.948 119.914 0.005 0.000 2.759 124 V HA -0.077 4.043 4.120 -0.000 0.000 0.256 124 V C 2.476 178.578 176.094 0.012 0.000 1.080 124 V CA 1.623 63.927 62.300 0.006 0.000 1.101 124 V CB -1.272 30.553 31.823 0.004 0.000 0.698 124 V HN 0.615 nan 8.190 nan 0.000 0.477 125 G N -0.436 108.372 108.800 0.013 0.000 2.708 125 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.210 125 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.210 125 G C 1.347 176.257 174.900 0.017 0.000 1.141 125 G CA 1.340 46.449 45.100 0.015 0.000 0.788 125 G HN 0.516 nan 8.290 nan 0.000 0.531 126 T N -0.975 113.589 114.554 0.017 0.000 3.019 126 T HA -0.013 4.337 4.350 -0.000 0.000 0.247 126 T C 2.415 177.130 174.700 0.024 0.000 0.992 126 T CA 0.497 62.608 62.100 0.018 0.000 1.036 126 T CB -0.108 68.769 68.868 0.014 0.000 1.063 126 T HN 0.332 nan 8.240 nan 0.000 0.476 127 C N 2.333 121.646 119.300 0.022 0.000 2.396 127 C HA -0.122 4.338 4.460 -0.000 0.000 0.281 127 C C 2.926 177.946 174.990 0.050 0.000 1.208 127 C CA 1.446 60.479 59.018 0.025 0.000 1.754 127 C CB -1.509 26.237 27.740 0.009 0.000 2.044 127 C HN 0.539 nan 8.230 nan 0.000 0.449 128 T N 1.466 116.056 114.554 0.059 0.000 2.822 128 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 128 T C 1.433 176.216 174.700 0.139 0.000 1.064 128 T CA 1.745 63.921 62.100 0.126 0.000 1.131 128 T CB -0.486 68.447 68.868 0.107 0.000 0.858 128 T HN 0.757 nan 8.240 nan 0.000 0.483 129 S N 0.260 116.004 115.700 0.074 0.000 2.768 129 S HA 0.413 4.883 4.470 -0.000 0.000 0.246 129 S C 0.980 175.601 174.600 0.036 0.000 1.006 129 S CA -0.286 57.940 58.200 0.044 0.000 1.075 129 S CB -0.461 62.754 63.200 0.026 0.000 0.786 129 S HN 0.428 nan 8.310 nan 0.000 0.468 130 L N -1.100 120.158 121.223 0.059 0.000 2.718 130 L HA 0.464 4.804 4.340 -0.000 0.000 0.247 130 L C 1.395 178.301 176.870 0.061 0.000 1.028 130 L CA 0.217 55.081 54.840 0.041 0.000 1.031 130 L CB 0.219 42.299 42.059 0.035 0.000 1.910 130 L HN 0.496 nan 8.230 nan 0.000 0.526 131 G N 0.828 109.723 108.800 0.157 0.000 2.174 131 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.140 131 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.140 131 G C -0.197 174.819 174.900 0.193 0.000 1.031 131 G CA -0.301 44.992 45.100 0.321 0.000 0.728 131 G HN -0.028 nan 8.290 nan 0.000 0.496 132 V N 2.850 122.808 119.914 0.074 0.000 2.299 132 V HA 0.390 4.510 4.120 -0.000 0.000 0.255 132 V C 0.932 176.923 176.094 -0.173 0.000 1.100 132 V CA 0.109 62.380 62.300 -0.049 0.000 0.938 132 V CB 0.288 32.104 31.823 -0.013 0.000 1.139 132 V HN 0.332 nan 8.190 nan 0.000 0.490 133 T N 6.025 120.360 114.554 -0.365 0.000 2.913 133 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 133 T C 0.074 174.624 174.700 -0.251 0.000 1.029 133 T CA 0.091 61.884 62.100 -0.512 0.000 1.104 133 T CB 1.015 69.447 68.868 -0.726 0.000 0.964 133 T HN 0.354 nan 8.240 nan 0.000 0.532 134 I N 2.120 122.567 120.570 -0.205 0.000 2.562 134 I HA 0.437 4.607 4.170 -0.000 0.000 0.301 134 I C 0.504 176.562 176.117 -0.099 0.000 1.003 134 I CA -0.857 60.374 61.300 -0.115 0.000 1.127 134 I CB 1.801 39.754 38.000 -0.079 0.000 1.304 134 I HN 0.772 nan 8.210 nan 0.000 0.446 135 E N 0.000 120.161 120.200 -0.066 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 135 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440