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 1yjw_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 0.000 174.898 174.900 -0.003 0.000 0.000 66 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 67 V N 4.774 124.685 119.914 -0.005 0.000 2.931 67 V HA 0.110 4.230 4.120 -0.000 0.000 0.290 67 V C -1.162 174.926 176.094 -0.010 0.000 1.315 67 V CA 0.028 62.323 62.300 -0.009 0.000 1.393 67 V CB -0.016 31.797 31.823 -0.016 0.000 0.887 67 V HN 0.545 nan 8.190 nan 0.000 0.520 68 P HA 0.059 nan 4.420 nan 0.000 0.267 68 P C -2.408 174.887 177.300 -0.009 0.000 1.195 68 P CA -0.827 62.269 63.100 -0.007 0.000 0.773 68 P CB -0.444 31.252 31.700 -0.006 0.000 0.837 69 P HA -0.046 nan 4.420 nan 0.000 0.268 69 P C 0.909 178.204 177.300 -0.007 0.000 1.208 69 P CA 0.238 63.335 63.100 -0.005 0.000 0.777 69 P CB 0.208 31.907 31.700 -0.002 0.000 0.875 70 T N 2.103 116.651 114.554 -0.009 0.000 2.643 70 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 70 T C 1.951 176.647 174.700 -0.005 0.000 1.045 70 T CA 2.188 64.282 62.100 -0.011 0.000 1.155 70 T CB -0.963 67.899 68.868 -0.011 0.000 0.863 70 T HN 0.550 nan 8.240 nan 0.000 0.420 71 A N 1.298 124.117 122.820 -0.001 0.000 2.054 71 A HA -0.267 4.053 4.320 -0.000 0.000 0.223 71 A C 2.142 179.731 177.584 0.008 0.000 1.169 71 A CA 2.060 54.099 52.037 0.003 0.000 0.655 71 A CB -0.590 18.414 19.000 0.005 0.000 0.812 71 A HN 0.643 nan 8.150 nan 0.000 0.462 72 E N -0.632 119.571 120.200 0.005 0.000 2.045 72 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 72 E C 1.900 178.504 176.600 0.008 0.000 0.968 72 E CA 0.593 56.998 56.400 0.009 0.000 0.813 72 E CB -0.271 29.432 29.700 0.005 0.000 0.780 72 E HN 0.582 nan 8.360 nan 0.000 0.455 73 L N 1.269 122.492 121.223 -0.000 0.000 2.211 73 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 73 L C 2.333 179.205 176.870 0.002 0.000 1.092 73 L CA 0.985 55.823 54.840 -0.004 0.000 0.767 73 L CB -0.560 41.490 42.059 -0.016 0.000 0.894 73 L HN 0.231 nan 8.230 nan 0.000 0.437 74 I N -0.314 120.259 120.570 0.005 0.000 2.162 74 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 74 I C 2.386 178.524 176.117 0.035 0.000 1.076 74 I CA 1.199 62.505 61.300 0.011 0.000 1.353 74 I CB -0.312 37.689 38.000 0.003 0.000 1.063 74 I HN 0.135 nan 8.210 nan 0.000 0.408 75 K N 0.886 121.311 120.400 0.042 0.000 2.286 75 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 75 K C 1.342 177.982 176.600 0.066 0.000 1.045 75 K CA 1.267 57.596 56.287 0.070 0.000 0.935 75 K CB -0.257 32.277 32.500 0.056 0.000 0.737 75 K HN 0.425 nan 8.250 nan 0.000 0.460 76 D N 1.197 121.621 120.400 0.040 0.000 2.096 76 D HA -0.115 4.525 4.640 -0.000 0.000 0.214 76 D C 1.485 177.805 176.300 0.033 0.000 0.974 76 D CA 1.016 55.032 54.000 0.027 0.000 0.890 76 D CB -0.338 40.470 40.800 0.013 0.000 1.016 76 D HN 0.203 nan 8.370 nan 0.000 0.447 77 E N 0.757 120.974 120.200 0.028 0.000 2.501 77 E HA -0.080 4.270 4.350 -0.000 0.000 0.203 77 E C 1.649 178.285 176.600 0.060 0.000 1.072 77 E CA 0.379 56.797 56.400 0.030 0.000 0.885 77 E CB 0.021 29.731 29.700 0.016 0.000 0.813 77 E HN 0.196 nan 8.360 nan 0.000 0.556 78 A N 0.246 123.126 122.820 0.099 0.000 1.903 78 A HA 0.208 4.528 4.320 -0.000 0.000 0.213 78 A C 2.066 179.836 177.584 0.309 0.000 1.185 78 A CA 1.149 53.309 52.037 0.205 0.000 0.628 78 A CB -0.214 18.913 19.000 0.212 0.000 0.830 78 A HN 0.351 nan 8.150 nan 0.000 0.446 79 G N -2.975 105.914 108.800 0.148 0.000 2.176 79 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.232 79 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.232 79 G C -0.037 174.683 174.900 -0.300 0.000 0.986 79 G CA 0.229 45.270 45.100 -0.100 0.000 0.643 79 G HN 0.441 nan 8.290 nan 0.000 0.522 80 F N -0.091 119.859 119.950 0.000 0.000 2.561 80 F HA 0.745 5.272 4.527 -0.000 0.000 0.321 80 F C 1.043 176.845 175.800 0.003 0.000 1.065 80 F CA -1.014 56.988 58.000 0.004 0.000 0.934 80 F CB 1.756 40.761 39.000 0.008 0.000 1.215 80 F HN -0.038 nan 8.300 nan 0.000 0.471 81 E N -0.818 119.487 120.200 0.175 0.000 2.332 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.202 81 E C -0.180 176.475 176.600 0.091 0.000 0.877 81 E CA 0.349 56.809 56.400 0.100 0.000 0.979 81 E CB 0.392 30.125 29.700 0.054 0.000 0.969 81 E HN 0.446 nan 8.360 nan 0.000 0.495 82 T N 1.038 115.655 114.554 0.104 0.000 2.845 82 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 82 T C 0.532 175.273 174.700 0.068 0.000 0.980 82 T CA -0.279 61.866 62.100 0.074 0.000 1.071 82 T CB 1.458 70.365 68.868 0.065 0.000 0.941 82 T HN 0.207 nan 8.240 nan 0.000 0.487 83 G N 1.841 110.666 108.800 0.040 0.000 2.468 83 G HA2 0.458 4.418 3.960 -0.000 0.000 0.264 83 G HA3 0.458 4.418 3.960 -0.000 0.000 0.264 83 G C -0.176 174.734 174.900 0.017 0.000 1.460 83 G CA -0.538 44.575 45.100 0.022 0.000 1.060 83 G HN 0.837 nan 8.290 nan 0.000 0.543 84 S N -2.133 113.573 115.700 0.009 0.000 2.513 84 S HA 0.536 5.006 4.470 -0.000 0.000 0.299 84 S C 0.989 175.592 174.600 0.005 0.000 1.087 84 S CA 0.050 58.254 58.200 0.006 0.000 1.012 84 S CB 1.709 64.909 63.200 0.001 0.000 1.044 84 S HN 1.028 nan 8.310 nan 0.000 0.485 85 G N 0.456 109.257 108.800 0.002 0.000 2.559 85 G HA2 0.144 4.104 3.960 -0.000 0.000 0.216 85 G HA3 0.144 4.104 3.960 -0.000 0.000 0.216 85 G C 0.082 174.979 174.900 -0.005 0.000 1.126 85 G CA 0.220 45.320 45.100 0.000 0.000 0.778 85 G HN 0.784 nan 8.290 nan 0.000 0.543 86 E N 0.200 120.394 120.200 -0.010 0.000 2.367 86 E HA 0.199 4.549 4.350 -0.000 0.000 0.292 86 E C -2.852 173.734 176.600 -0.024 0.000 0.900 86 E CA -1.594 54.794 56.400 -0.019 0.000 0.807 86 E CB 3.065 32.748 29.700 -0.030 0.000 1.337 86 E HN 0.069 nan 8.360 nan 0.000 0.394 87 P HA 0.015 nan 4.420 nan 0.000 0.278 87 P C 0.160 177.453 177.300 -0.012 0.000 1.258 87 P CA 0.009 63.119 63.100 0.016 0.000 0.811 87 P CB 1.550 33.273 31.700 0.039 0.000 1.063 88 Q N -0.763 119.061 119.800 0.040 0.000 2.224 88 Q HA -0.282 4.058 4.340 -0.000 0.000 0.189 88 Q C 0.588 176.293 176.000 -0.492 0.000 0.639 88 Q CA 2.144 57.886 55.803 -0.102 0.000 1.436 88 Q CB -1.009 27.760 28.738 0.052 0.000 1.626 88 Q HN 0.617 nan 8.270 nan 0.000 0.768 89 E N -0.629 119.385 120.200 -0.310 0.000 2.372 89 E HA 0.082 4.432 4.350 -0.000 0.000 0.201 89 E C -0.413 176.019 176.600 -0.279 0.000 0.938 89 E CA 0.470 56.706 56.400 -0.274 0.000 0.944 89 E CB 0.612 30.226 29.700 -0.142 0.000 0.937 89 E HN 0.245 nan 8.360 nan 0.000 0.495 90 D N 0.686 120.952 120.400 -0.225 0.000 2.405 90 D HA 0.138 4.778 4.640 -0.000 0.000 0.264 90 D C -1.044 175.247 176.300 -0.015 0.000 1.240 90 D CA -0.246 53.681 54.000 -0.123 0.000 0.893 90 D CB 0.220 40.986 40.800 -0.057 0.000 1.198 90 D HN 0.039 nan 8.370 nan 0.000 0.514 91 F N 1.304 121.210 119.950 -0.073 0.000 2.518 91 F HA -0.051 4.476 4.527 -0.000 0.000 0.375 91 F C 1.857 177.551 175.800 -0.178 0.000 1.097 91 F CA -0.500 57.435 58.000 -0.108 0.000 1.108 91 F CB 0.798 39.746 39.000 -0.086 0.000 1.078 91 F HN 0.098 nan 8.300 nan 0.000 0.564 92 V N 3.401 123.282 119.914 -0.055 0.000 2.788 92 V HA 0.013 4.133 4.120 -0.000 0.000 0.251 92 V C 1.094 176.651 176.094 -0.895 0.000 1.068 92 V CA 1.227 63.317 62.300 -0.350 0.000 1.090 92 V CB -0.518 31.148 31.823 -0.261 0.000 0.710 92 V HN 0.783 nan 8.190 nan 0.000 0.467 93 A N -1.347 121.118 122.820 -0.592 0.000 2.566 93 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 93 A C -1.606 175.809 177.584 -0.282 0.000 1.278 93 A CA -0.507 51.169 52.037 -0.602 0.000 0.711 93 A CB 1.632 20.368 19.000 -0.441 0.000 1.332 93 A HN 0.167 nan 8.150 nan 0.000 0.478 94 D N -1.136 119.174 120.400 -0.149 0.000 2.622 94 D HA 0.652 5.292 4.640 -0.000 0.000 0.255 94 D C -1.770 174.494 176.300 -0.060 0.000 1.246 94 D CA -0.046 53.881 54.000 -0.122 0.000 0.795 94 D CB 1.979 42.730 40.800 -0.080 0.000 1.369 94 D HN 0.476 nan 8.370 nan 0.000 0.425 95 L N 0.867 122.048 121.223 -0.069 0.000 2.549 95 L HA 0.263 4.603 4.340 -0.000 0.000 0.259 95 L C 0.477 177.321 176.870 -0.042 0.000 0.934 95 L CA -0.747 54.068 54.840 -0.041 0.000 0.865 95 L CB 2.038 44.072 42.059 -0.043 0.000 1.352 95 L HN 0.465 nan 8.230 nan 0.000 0.410 96 S N 0.950 116.635 115.700 -0.025 0.000 2.625 96 S HA 0.374 4.844 4.470 -0.000 0.000 0.262 96 S C 1.002 175.588 174.600 -0.024 0.000 1.223 96 S CA -0.417 57.770 58.200 -0.023 0.000 0.993 96 S CB 1.086 64.279 63.200 -0.013 0.000 1.051 96 S HN 0.323 nan 8.310 nan 0.000 0.562 97 V N 1.174 121.077 119.914 -0.019 0.000 2.407 97 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 97 V C 2.269 178.356 176.094 -0.012 0.000 1.041 97 V CA 1.716 64.006 62.300 -0.016 0.000 1.040 97 V CB -1.050 30.766 31.823 -0.011 0.000 0.671 97 V HN 0.793 nan 8.190 nan 0.000 0.455 98 D N 0.161 120.556 120.400 -0.008 0.000 2.149 98 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 98 D C 2.249 178.544 176.300 -0.009 0.000 0.990 98 D CA 1.408 55.405 54.000 -0.005 0.000 0.839 98 D CB -0.113 40.685 40.800 -0.003 0.000 0.948 98 D HN 0.539 nan 8.370 nan 0.000 0.460 99 Q N 0.257 120.051 119.800 -0.011 0.000 2.135 99 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 99 Q C 2.355 178.344 176.000 -0.018 0.000 0.981 99 Q CA 0.930 56.725 55.803 -0.012 0.000 0.856 99 Q CB 0.116 28.847 28.738 -0.011 0.000 0.902 99 Q HN 0.186 nan 8.270 nan 0.000 0.425 100 V N 0.577 120.479 119.914 -0.020 0.000 2.951 100 V HA -0.132 3.988 4.120 -0.000 0.000 0.255 100 V C 1.719 177.800 176.094 -0.023 0.000 1.088 100 V CA 1.223 63.508 62.300 -0.024 0.000 1.109 100 V CB -0.233 31.576 31.823 -0.024 0.000 0.724 100 V HN 0.237 nan 8.190 nan 0.000 0.471 101 K N -0.029 120.362 120.400 -0.015 0.000 2.167 101 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 101 K C 2.224 178.812 176.600 -0.020 0.000 1.052 101 K CA 1.033 57.315 56.287 -0.009 0.000 0.956 101 K CB -0.049 32.452 32.500 0.002 0.000 0.735 101 K HN 0.527 nan 8.250 nan 0.000 0.451 102 Q N 0.462 120.247 119.800 -0.024 0.000 2.096 102 Q HA 0.012 4.352 4.340 -0.000 0.000 0.197 102 Q C 1.958 177.920 176.000 -0.062 0.000 0.964 102 Q CA 0.945 56.728 55.803 -0.033 0.000 0.838 102 Q CB 0.079 28.804 28.738 -0.020 0.000 0.906 102 Q HN 0.280 nan 8.270 nan 0.000 0.444 103 I N 0.632 121.168 120.570 -0.056 0.000 2.756 103 I HA -0.153 4.017 4.170 -0.000 0.000 0.262 103 I C 1.882 177.935 176.117 -0.107 0.000 1.225 103 I CA 0.512 61.771 61.300 -0.068 0.000 1.472 103 I CB -0.153 37.820 38.000 -0.045 0.000 1.094 103 I HN 0.112 nan 8.210 nan 0.000 0.454 104 A N 0.228 122.982 122.820 -0.110 0.000 2.251 104 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 104 A C 1.854 179.227 177.584 -0.352 0.000 1.187 104 A CA 0.522 52.475 52.037 -0.140 0.000 0.823 104 A CB -0.252 18.718 19.000 -0.051 0.000 0.846 104 A HN 0.432 nan 8.150 nan 0.000 0.486 105 E N -0.982 118.982 120.200 -0.394 0.000 2.447 105 E HA -0.004 4.346 4.350 -0.000 0.000 0.204 105 E C 1.684 177.940 176.600 -0.574 0.000 0.977 105 E CA 0.071 56.055 56.400 -0.693 0.000 0.950 105 E CB 0.081 29.712 29.700 -0.115 0.000 0.975 105 E HN 0.663 nan 8.360 nan 0.000 0.496 106 Q N 1.011 120.628 119.800 -0.306 0.000 2.096 106 Q HA 0.029 4.369 4.340 -0.000 0.000 0.197 106 Q C 0.973 176.880 176.000 -0.155 0.000 0.964 106 Q CA 0.816 56.520 55.803 -0.164 0.000 0.838 106 Q CB 0.154 28.834 28.738 -0.096 0.000 0.906 106 Q HN -0.015 nan 8.270 nan 0.000 0.444 107 K N 0.556 120.843 120.400 -0.189 0.000 2.969 107 K HA 0.104 4.424 4.320 -0.000 0.000 0.222 107 K C 0.484 177.037 176.600 -0.078 0.000 1.172 107 K CA -0.178 56.047 56.287 -0.104 0.000 1.192 107 K CB 0.336 32.795 32.500 -0.069 0.000 1.111 107 K HN 0.212 nan 8.250 nan 0.000 0.457 108 H N 1.136 120.194 119.070 -0.020 0.000 2.352 108 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 108 H C -0.657 174.647 175.328 -0.041 0.000 1.097 108 H CA 1.169 57.200 56.048 -0.029 0.000 1.311 108 H CB -0.798 28.947 29.762 -0.028 0.000 1.377 108 H HN 0.354 nan 8.280 nan 0.000 0.504 109 P HA -0.048 nan 4.420 nan 0.000 0.219 109 P C 0.933 178.237 177.300 0.007 0.000 1.154 109 P CA 1.044 64.161 63.100 0.028 0.000 0.826 109 P CB 0.244 31.957 31.700 0.022 0.000 0.795 110 D N 0.169 120.572 120.400 0.005 0.000 2.263 110 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 110 D C 1.067 177.366 176.300 -0.002 0.000 0.971 110 D CA 0.734 54.732 54.000 -0.003 0.000 0.867 110 D CB 0.079 40.874 40.800 -0.008 0.000 0.929 110 D HN 0.284 nan 8.370 nan 0.000 0.492 111 L N 0.553 121.778 121.223 0.002 0.000 2.360 111 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 111 L C 1.591 178.457 176.870 -0.006 0.000 1.057 111 L CA -0.627 54.217 54.840 0.006 0.000 0.803 111 L CB 1.881 43.950 42.059 0.016 0.000 1.207 111 L HN -0.241 nan 8.230 nan 0.000 0.445 112 L N 0.264 121.491 121.223 0.007 0.000 2.307 112 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 112 L C 1.393 178.271 176.870 0.013 0.000 1.099 112 L CA 0.054 54.895 54.840 0.002 0.000 0.816 112 L CB -0.139 41.948 42.059 0.047 0.000 0.952 112 L HN 0.779 nan 8.230 nan 0.000 0.455 113 S N -0.892 114.854 115.700 0.078 0.000 2.572 113 S HA -0.092 4.378 4.470 -0.000 0.000 0.262 113 S C 0.313 174.993 174.600 0.133 0.000 1.375 113 S CA 0.147 58.458 58.200 0.185 0.000 0.996 113 S CB 0.125 63.403 63.200 0.130 0.000 0.892 113 S HN 0.136 nan 8.310 nan 0.000 0.562 114 Y N -0.935 119.376 120.300 0.019 0.000 2.430 114 Y HA 0.391 4.941 4.550 -0.000 0.000 0.248 114 Y C 0.367 176.274 175.900 0.012 0.000 1.108 114 Y CA -0.668 57.439 58.100 0.011 0.000 1.264 114 Y CB 0.357 38.819 38.460 0.004 0.000 1.172 114 Y HN 0.559 nan 8.280 nan 0.000 0.520 115 D N -0.433 120.071 120.400 0.174 0.000 2.433 115 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 115 D C 0.932 177.290 176.300 0.096 0.000 1.026 115 D CA -0.430 53.635 54.000 0.107 0.000 0.884 115 D CB 2.481 43.331 40.800 0.084 0.000 1.384 115 D HN -0.035 nan 8.370 nan 0.000 0.477 116 L N 0.386 121.662 121.223 0.088 0.000 2.131 116 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 116 L C 2.269 179.176 176.870 0.061 0.000 1.092 116 L CA 1.037 55.933 54.840 0.094 0.000 0.759 116 L CB -0.556 41.557 42.059 0.090 0.000 0.903 116 L HN 0.408 nan 8.230 nan 0.000 0.435 117 T N -0.040 114.545 114.554 0.052 0.000 2.580 117 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 117 T C 1.701 176.424 174.700 0.037 0.000 1.063 117 T CA 1.800 63.922 62.100 0.037 0.000 1.170 117 T CB -0.327 68.561 68.868 0.033 0.000 0.863 117 T HN 0.375 nan 8.240 nan 0.000 0.418 118 N N 1.481 120.211 118.700 0.051 0.000 2.244 118 N HA -0.006 4.734 4.740 -0.000 0.000 0.183 118 N C 2.153 177.692 175.510 0.049 0.000 1.016 118 N CA 1.135 54.217 53.050 0.052 0.000 0.866 118 N CB -0.394 38.138 38.487 0.076 0.000 0.980 118 N HN 0.425 nan 8.380 nan 0.000 0.430 119 A N 1.285 124.139 122.820 0.056 0.000 1.933 119 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 119 A C 2.424 180.017 177.584 0.016 0.000 1.175 119 A CA 1.717 53.780 52.037 0.042 0.000 0.628 119 A CB -0.593 18.444 19.000 0.063 0.000 0.814 119 A HN 0.321 nan 8.150 nan 0.000 0.444 120 A N 0.059 122.888 122.820 0.016 0.000 1.873 120 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 120 A C 2.060 179.645 177.584 0.002 0.000 1.186 120 A CA 1.684 53.722 52.037 0.003 0.000 0.616 120 A CB -0.458 18.545 19.000 0.005 0.000 0.823 120 A HN 0.538 nan 8.150 nan 0.000 0.442 121 K N 0.001 120.407 120.400 0.010 0.000 2.059 121 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 121 K C 1.952 178.556 176.600 0.006 0.000 1.050 121 K CA 1.997 58.289 56.287 0.009 0.000 0.927 121 K CB -0.298 32.212 32.500 0.016 0.000 0.714 121 K HN 0.660 nan 8.250 nan 0.000 0.447 122 E N 0.462 120.668 120.200 0.010 0.000 2.031 122 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 122 E C 2.155 178.754 176.600 -0.001 0.000 0.994 122 E CA 1.413 57.818 56.400 0.007 0.000 0.800 122 E CB -0.129 29.578 29.700 0.011 0.000 0.752 122 E HN 0.045 nan 8.360 nan 0.000 0.447 123 V N 1.252 121.162 119.914 -0.007 0.000 2.287 123 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 123 V C 2.236 178.321 176.094 -0.016 0.000 1.053 123 V CA 1.463 63.754 62.300 -0.015 0.000 1.027 123 V CB -0.430 31.379 31.823 -0.023 0.000 0.646 123 V HN 0.137 nan 8.190 nan 0.000 0.447 124 V N 0.967 120.872 119.914 -0.015 0.000 3.444 124 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 124 V C 2.167 178.253 176.094 -0.013 0.000 1.188 124 V CA 1.482 63.771 62.300 -0.020 0.000 1.168 124 V CB -0.871 30.941 31.823 -0.019 0.000 0.810 124 V HN 0.600 nan 8.190 nan 0.000 0.500 125 G N -0.399 108.397 108.800 -0.006 0.000 2.986 125 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.213 125 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.213 125 G C 1.115 176.015 174.900 0.001 0.000 1.156 125 G CA 0.679 45.779 45.100 -0.000 0.000 0.763 125 G HN 0.497 nan 8.290 nan 0.000 0.547 126 T N -0.423 114.129 114.554 -0.004 0.000 3.174 126 T HA 0.161 4.511 4.350 -0.000 0.000 0.269 126 T C 1.421 176.117 174.700 -0.007 0.000 1.017 126 T CA -0.242 61.857 62.100 -0.002 0.000 0.899 126 T CB 0.201 69.067 68.868 -0.003 0.000 1.077 126 T HN 0.259 nan 8.240 nan 0.000 0.552 127 C N 0.817 120.109 119.300 -0.014 0.000 2.426 127 C HA 0.076 4.536 4.460 -0.000 0.000 0.318 127 C C 2.777 177.757 174.990 -0.017 0.000 1.451 127 C CA 0.176 59.177 59.018 -0.028 0.000 2.090 127 C CB -0.613 27.095 27.740 -0.054 0.000 2.151 127 C HN 0.455 nan 8.230 nan 0.000 0.608 128 T N 1.989 116.540 114.554 -0.006 0.000 2.946 128 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 128 T C 1.487 176.245 174.700 0.097 0.000 1.104 128 T CA 1.689 63.823 62.100 0.057 0.000 1.114 128 T CB -0.398 68.509 68.868 0.065 0.000 0.867 128 T HN 0.689 nan 8.240 nan 0.000 0.513 129 S N 0.240 115.969 115.700 0.048 0.000 2.743 129 S HA 0.348 4.818 4.470 -0.000 0.000 0.230 129 S C 1.092 175.711 174.600 0.033 0.000 0.950 129 S CA -0.242 57.981 58.200 0.039 0.000 0.976 129 S CB -0.389 62.825 63.200 0.023 0.000 0.779 129 S HN 0.481 nan 8.310 nan 0.000 0.487 130 L N -1.157 120.091 121.223 0.043 0.000 3.337 130 L HA 0.436 4.776 4.340 -0.000 0.000 0.313 130 L C 1.242 178.140 176.870 0.046 0.000 1.071 130 L CA 0.133 54.989 54.840 0.026 0.000 1.192 130 L CB 0.164 42.224 42.059 0.001 0.000 1.895 130 L HN 0.447 nan 8.230 nan 0.000 0.596 131 G N 1.407 110.272 108.800 0.109 0.000 2.151 131 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.156 131 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.156 131 G C -0.117 174.765 174.900 -0.030 0.000 1.017 131 G CA -0.163 45.093 45.100 0.259 0.000 0.686 131 G HN 0.009 nan 8.290 nan 0.000 0.503 132 V N 2.486 122.319 119.914 -0.134 0.000 2.154 132 V HA 0.337 4.457 4.120 -0.000 0.000 0.265 132 V C 1.272 177.172 176.094 -0.324 0.000 1.293 132 V CA 0.177 62.345 62.300 -0.220 0.000 1.205 132 V CB -0.111 31.636 31.823 -0.128 0.000 1.306 132 V HN 0.406 nan 8.190 nan 0.000 0.479 133 T N 3.888 118.088 114.554 -0.590 0.000 2.724 133 T HA 0.398 4.748 4.350 -0.000 0.000 0.324 133 T C 0.182 174.696 174.700 -0.309 0.000 1.071 133 T CA 0.464 62.188 62.100 -0.627 0.000 1.061 133 T CB 0.865 69.199 68.868 -0.891 0.000 0.990 133 T HN 0.339 nan 8.240 nan 0.000 0.543 134 I N 0.212 120.645 120.570 -0.228 0.000 3.108 134 I HA 0.587 4.757 4.170 -0.000 0.000 0.312 134 I C -0.045 176.012 176.117 -0.100 0.000 1.095 134 I CA -0.980 60.241 61.300 -0.131 0.000 1.000 134 I CB 2.348 40.292 38.000 -0.094 0.000 1.229 134 I HN 0.652 nan 8.210 nan 0.000 0.454 135 E N 0.000 120.162 120.200 -0.064 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 135 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440