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 1yhq_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 -0.002 0.000 0.000 66 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 67 V N 4.776 124.688 119.914 -0.004 0.000 2.790 67 V HA 0.149 4.269 4.120 -0.000 0.000 0.304 67 V C -1.136 174.953 176.094 -0.009 0.000 1.142 67 V CA -0.157 62.138 62.300 -0.007 0.000 1.282 67 V CB 0.057 31.872 31.823 -0.013 0.000 0.877 67 V HN 0.553 nan 8.190 nan 0.000 0.504 68 P HA 0.072 nan 4.420 nan 0.000 0.269 68 P C -2.346 174.948 177.300 -0.009 0.000 1.205 68 P CA -0.753 62.343 63.100 -0.007 0.000 0.780 68 P CB -0.396 31.301 31.700 -0.005 0.000 0.858 69 P HA -0.008 nan 4.420 nan 0.000 0.272 69 P C 0.838 178.133 177.300 -0.008 0.000 1.254 69 P CA 0.075 63.171 63.100 -0.006 0.000 0.795 69 P CB 0.187 31.886 31.700 -0.003 0.000 1.022 70 T N 0.522 115.071 114.554 -0.009 0.000 2.701 70 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 70 T C 1.949 176.646 174.700 -0.005 0.000 1.040 70 T CA 1.918 64.011 62.100 -0.011 0.000 1.147 70 T CB -1.056 67.805 68.868 -0.011 0.000 0.865 70 T HN 0.525 nan 8.240 nan 0.000 0.426 71 A N 1.324 124.142 122.820 -0.002 0.000 2.093 71 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 71 A C 2.102 179.691 177.584 0.008 0.000 1.162 71 A CA 1.860 53.899 52.037 0.003 0.000 0.655 71 A CB -0.527 18.476 19.000 0.005 0.000 0.805 71 A HN 0.642 nan 8.150 nan 0.000 0.461 72 E N -0.810 119.393 120.200 0.005 0.000 2.110 72 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 72 E C 1.711 178.315 176.600 0.007 0.000 0.950 72 E CA 0.230 56.634 56.400 0.008 0.000 0.840 72 E CB -0.182 29.521 29.700 0.005 0.000 0.809 72 E HN 0.547 nan 8.360 nan 0.000 0.465 73 L N 1.310 122.533 121.223 -0.001 0.000 2.447 73 L HA -0.165 4.175 4.340 -0.000 0.000 0.225 73 L C 2.097 178.968 176.870 0.001 0.000 1.148 73 L CA 0.793 55.630 54.840 -0.004 0.000 0.808 73 L CB -0.346 41.704 42.059 -0.015 0.000 0.928 73 L HN 0.210 nan 8.230 nan 0.000 0.448 74 I N -0.600 119.974 120.570 0.005 0.000 2.385 74 I HA -0.175 3.995 4.170 -0.000 0.000 0.244 74 I C 2.146 178.283 176.117 0.034 0.000 1.089 74 I CA 0.714 62.020 61.300 0.011 0.000 1.410 74 I CB -0.173 37.828 38.000 0.002 0.000 1.117 74 I HN 0.071 nan 8.210 nan 0.000 0.429 75 K N 1.079 121.504 120.400 0.041 0.000 2.442 75 K HA -0.166 4.154 4.320 -0.000 0.000 0.200 75 K C 1.076 177.715 176.600 0.065 0.000 1.045 75 K CA 0.989 57.318 56.287 0.070 0.000 0.937 75 K CB -0.169 32.366 32.500 0.058 0.000 0.757 75 K HN 0.426 nan 8.250 nan 0.000 0.474 76 D N 1.092 121.516 120.400 0.041 0.000 2.278 76 D HA -0.080 4.560 4.640 -0.000 0.000 0.228 76 D C 1.135 177.455 176.300 0.034 0.000 1.020 76 D CA 0.873 54.890 54.000 0.028 0.000 0.922 76 D CB -0.180 40.629 40.800 0.014 0.000 1.051 76 D HN 0.193 nan 8.370 nan 0.000 0.452 77 E N 0.594 120.811 120.200 0.029 0.000 2.520 77 E HA 0.063 4.413 4.350 -0.000 0.000 0.201 77 E C 1.097 177.731 176.600 0.056 0.000 1.122 77 E CA -0.075 56.343 56.400 0.030 0.000 0.896 77 E CB 0.189 29.898 29.700 0.015 0.000 0.891 77 E HN 0.167 nan 8.360 nan 0.000 0.533 78 A N -0.308 122.569 122.820 0.095 0.000 2.055 78 A HA 0.381 4.701 4.320 -0.000 0.000 0.205 78 A C 1.895 179.662 177.584 0.305 0.000 1.235 78 A CA 0.714 52.862 52.037 0.185 0.000 0.822 78 A CB 0.222 19.327 19.000 0.175 0.000 0.903 78 A HN 0.317 nan 8.150 nan 0.000 0.473 79 G N -1.856 107.036 108.800 0.153 0.000 2.217 79 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 79 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 79 G C 0.055 174.859 174.900 -0.161 0.000 0.990 79 G CA 0.412 45.492 45.100 -0.032 0.000 0.627 79 G HN 0.402 nan 8.290 nan 0.000 0.522 80 F N 0.503 120.453 119.950 0.001 0.000 2.450 80 F HA 0.728 5.255 4.527 -0.000 0.000 0.328 80 F C 1.322 177.124 175.800 0.003 0.000 1.068 80 F CA -0.612 57.390 58.000 0.004 0.000 1.007 80 F CB 1.300 40.305 39.000 0.008 0.000 1.251 80 F HN -0.004 nan 8.300 nan 0.000 0.492 81 E N -0.713 119.597 120.200 0.183 0.000 2.207 81 E HA 0.132 4.482 4.350 -0.000 0.000 0.197 81 E C -0.071 176.585 176.600 0.094 0.000 0.914 81 E CA 0.483 56.944 56.400 0.102 0.000 0.914 81 E CB 0.033 29.767 29.700 0.057 0.000 0.893 81 E HN 0.465 nan 8.360 nan 0.000 0.479 82 T N 0.590 115.206 114.554 0.104 0.000 2.928 82 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 82 T C 0.606 175.345 174.700 0.065 0.000 1.008 82 T CA -0.335 61.808 62.100 0.072 0.000 1.057 82 T CB 1.562 70.466 68.868 0.060 0.000 1.018 82 T HN 0.219 nan 8.240 nan 0.000 0.493 83 G N 1.366 110.187 108.800 0.036 0.000 2.679 83 G HA2 0.465 4.425 3.960 -0.000 0.000 0.202 83 G HA3 0.465 4.425 3.960 -0.000 0.000 0.202 83 G C -0.204 174.703 174.900 0.012 0.000 1.566 83 G CA -0.360 44.749 45.100 0.015 0.000 1.074 83 G HN 0.889 nan 8.290 nan 0.000 0.564 84 S N -2.272 113.432 115.700 0.006 0.000 2.548 84 S HA 0.550 5.020 4.470 -0.000 0.000 0.286 84 S C 1.017 175.621 174.600 0.006 0.000 1.098 84 S CA 0.122 58.325 58.200 0.006 0.000 0.930 84 S CB 1.625 64.826 63.200 0.002 0.000 1.070 84 S HN 1.008 nan 8.310 nan 0.000 0.480 85 G N 0.404 109.206 108.800 0.004 0.000 2.448 85 G HA2 0.068 4.028 3.960 -0.000 0.000 0.219 85 G HA3 0.068 4.028 3.960 -0.000 0.000 0.219 85 G C 0.134 175.032 174.900 -0.003 0.000 1.127 85 G CA 0.440 45.541 45.100 0.002 0.000 0.766 85 G HN 0.784 nan 8.290 nan 0.000 0.552 86 E N 0.666 120.862 120.200 -0.007 0.000 2.343 86 E HA 0.213 4.563 4.350 -0.000 0.000 0.260 86 E C -2.742 173.851 176.600 -0.012 0.000 0.908 86 E CA -1.931 54.461 56.400 -0.012 0.000 0.814 86 E CB 2.923 32.609 29.700 -0.023 0.000 1.302 86 E HN 0.110 nan 8.360 nan 0.000 0.408 87 P HA -0.095 nan 4.420 nan 0.000 0.272 87 P C 0.268 177.590 177.300 0.035 0.000 1.230 87 P CA 0.274 63.393 63.100 0.032 0.000 0.788 87 P CB 1.255 32.975 31.700 0.034 0.000 0.949 88 Q N -0.555 119.322 119.800 0.128 0.000 2.284 88 Q HA -0.278 4.062 4.340 -0.000 0.000 0.205 88 Q C 0.453 176.318 176.000 -0.224 0.000 0.682 88 Q CA 2.101 58.005 55.803 0.168 0.000 1.401 88 Q CB -0.933 27.881 28.738 0.128 0.000 1.643 88 Q HN 0.643 nan 8.270 nan 0.000 0.717 89 E N -0.808 119.267 120.200 -0.208 0.000 2.434 89 E HA 0.085 4.435 4.350 -0.000 0.000 0.207 89 E C -0.447 175.982 176.600 -0.285 0.000 0.929 89 E CA 0.274 56.512 56.400 -0.270 0.000 1.001 89 E CB 0.628 30.246 29.700 -0.136 0.000 1.016 89 E HN 0.244 nan 8.360 nan 0.000 0.502 90 D N 1.036 121.333 120.400 -0.172 0.000 2.441 90 D HA 0.141 4.781 4.640 -0.000 0.000 0.287 90 D C -0.858 175.467 176.300 0.041 0.000 1.198 90 D CA -0.258 53.690 54.000 -0.087 0.000 0.894 90 D CB 0.012 40.789 40.800 -0.038 0.000 1.070 90 D HN 0.072 nan 8.370 nan 0.000 0.499 91 F N 1.447 121.353 119.950 -0.074 0.000 2.574 91 F HA -0.080 4.447 4.527 -0.000 0.000 0.332 91 F C 1.899 177.593 175.800 -0.177 0.000 1.289 91 F CA -0.646 57.290 58.000 -0.108 0.000 1.029 91 F CB 0.412 39.364 39.000 -0.081 0.000 1.346 91 F HN 0.064 nan 8.300 nan 0.000 0.647 92 V N 2.898 122.771 119.914 -0.068 0.000 2.270 92 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 92 V C 1.303 176.873 176.094 -0.873 0.000 1.043 92 V CA 1.714 63.793 62.300 -0.368 0.000 1.014 92 V CB -0.540 31.085 31.823 -0.331 0.000 0.645 92 V HN 0.708 nan 8.190 nan 0.000 0.447 93 A N -1.323 121.094 122.820 -0.671 0.000 2.475 93 A HA 0.696 5.016 4.320 -0.000 0.000 0.281 93 A C -1.260 176.162 177.584 -0.271 0.000 1.263 93 A CA -0.631 51.026 52.037 -0.633 0.000 0.776 93 A CB 1.440 20.127 19.000 -0.522 0.000 1.347 93 A HN 0.266 nan 8.150 nan 0.000 0.443 94 D N -0.847 119.474 120.400 -0.133 0.000 2.531 94 D HA 0.714 5.354 4.640 -0.000 0.000 0.244 94 D C -1.476 174.787 176.300 -0.062 0.000 1.090 94 D CA -0.022 53.911 54.000 -0.111 0.000 0.989 94 D CB 1.993 42.754 40.800 -0.064 0.000 1.433 94 D HN 0.389 nan 8.370 nan 0.000 0.492 95 L N 1.110 122.291 121.223 -0.070 0.000 2.614 95 L HA 0.178 4.518 4.340 -0.000 0.000 0.264 95 L C 0.411 177.255 176.870 -0.043 0.000 0.940 95 L CA -0.714 54.100 54.840 -0.044 0.000 0.903 95 L CB 2.001 44.030 42.059 -0.050 0.000 1.306 95 L HN 0.427 nan 8.230 nan 0.000 0.410 96 S N 1.449 117.134 115.700 -0.025 0.000 2.617 96 S HA 0.273 4.743 4.470 -0.000 0.000 0.255 96 S C 1.130 175.716 174.600 -0.024 0.000 1.318 96 S CA -0.504 57.682 58.200 -0.022 0.000 0.978 96 S CB 1.164 64.357 63.200 -0.012 0.000 0.961 96 S HN 0.313 nan 8.310 nan 0.000 0.582 97 V N 1.001 120.904 119.914 -0.019 0.000 2.379 97 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 97 V C 2.226 178.313 176.094 -0.012 0.000 1.044 97 V CA 1.861 64.151 62.300 -0.017 0.000 1.036 97 V CB -0.991 30.824 31.823 -0.013 0.000 0.664 97 V HN 0.814 nan 8.190 nan 0.000 0.453 98 D N -0.051 120.344 120.400 -0.009 0.000 2.178 98 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 98 D C 2.251 178.547 176.300 -0.008 0.000 0.974 98 D CA 1.078 55.075 54.000 -0.005 0.000 0.841 98 D CB -0.089 40.709 40.800 -0.002 0.000 0.953 98 D HN 0.531 nan 8.370 nan 0.000 0.478 99 Q N 0.194 119.988 119.800 -0.010 0.000 2.226 99 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 99 Q C 2.122 178.112 176.000 -0.017 0.000 0.975 99 Q CA 0.716 56.512 55.803 -0.011 0.000 0.866 99 Q CB 0.295 29.027 28.738 -0.010 0.000 0.915 99 Q HN 0.171 nan 8.270 nan 0.000 0.440 100 V N 0.199 120.101 119.914 -0.020 0.000 3.354 100 V HA -0.068 4.052 4.120 -0.000 0.000 0.258 100 V C 1.544 177.625 176.094 -0.023 0.000 1.159 100 V CA 0.929 63.215 62.300 -0.024 0.000 1.125 100 V CB -0.057 31.751 31.823 -0.025 0.000 0.774 100 V HN 0.206 nan 8.190 nan 0.000 0.464 101 K N 0.016 120.406 120.400 -0.016 0.000 2.305 101 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 101 K C 2.085 178.675 176.600 -0.017 0.000 1.047 101 K CA 0.786 57.068 56.287 -0.009 0.000 0.976 101 K CB 0.044 32.545 32.500 0.001 0.000 0.765 101 K HN 0.526 nan 8.250 nan 0.000 0.474 102 Q N 0.420 120.206 119.800 -0.023 0.000 2.123 102 Q HA 0.072 4.412 4.340 -0.000 0.000 0.196 102 Q C 1.873 177.837 176.000 -0.059 0.000 0.958 102 Q CA 0.749 56.533 55.803 -0.030 0.000 0.841 102 Q CB 0.163 28.890 28.738 -0.018 0.000 0.915 102 Q HN 0.265 nan 8.270 nan 0.000 0.455 103 I N 0.721 121.259 120.570 -0.054 0.000 3.083 103 I HA -0.132 4.038 4.170 -0.000 0.000 0.273 103 I C 1.707 177.762 176.117 -0.103 0.000 1.297 103 I CA 0.430 61.691 61.300 -0.066 0.000 1.452 103 I CB -0.083 37.891 38.000 -0.044 0.000 1.078 103 I HN 0.102 nan 8.210 nan 0.000 0.484 104 A N 0.030 122.781 122.820 -0.115 0.000 2.308 104 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 104 A C 1.774 179.134 177.584 -0.374 0.000 1.216 104 A CA 0.103 52.047 52.037 -0.155 0.000 0.864 104 A CB -0.111 18.852 19.000 -0.062 0.000 0.902 104 A HN 0.364 nan 8.150 nan 0.000 0.499 105 E N -0.657 119.321 120.200 -0.370 0.000 2.476 105 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 105 E C 1.521 177.793 176.600 -0.547 0.000 1.021 105 E CA 0.147 56.221 56.400 -0.545 0.000 0.907 105 E CB 0.212 29.881 29.700 -0.052 0.000 0.974 105 E HN 0.688 nan 8.360 nan 0.000 0.489 106 Q N 0.617 120.209 119.800 -0.347 0.000 2.304 106 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 106 Q C 1.010 176.910 176.000 -0.168 0.000 0.936 106 Q CA 0.512 56.209 55.803 -0.178 0.000 0.878 106 Q CB 0.289 28.968 28.738 -0.098 0.000 0.983 106 Q HN -0.041 nan 8.270 nan 0.000 0.516 107 K N 0.932 121.215 120.400 -0.197 0.000 2.911 107 K HA 0.064 4.384 4.320 -0.000 0.000 0.239 107 K C 0.626 177.180 176.600 -0.078 0.000 1.090 107 K CA -0.110 56.113 56.287 -0.107 0.000 1.225 107 K CB 0.174 32.629 32.500 -0.075 0.000 1.087 107 K HN 0.236 nan 8.250 nan 0.000 0.464 108 H N 0.962 120.023 119.070 -0.014 0.000 2.387 108 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 108 H C -0.646 174.664 175.328 -0.030 0.000 1.099 108 H CA 1.059 57.095 56.048 -0.021 0.000 1.315 108 H CB -0.754 28.995 29.762 -0.021 0.000 1.380 108 H HN 0.383 nan 8.280 nan 0.000 0.513 109 P HA -0.034 nan 4.420 nan 0.000 0.216 109 P C 1.017 178.324 177.300 0.012 0.000 1.154 109 P CA 0.900 64.020 63.100 0.033 0.000 0.857 109 P CB 0.277 31.992 31.700 0.025 0.000 0.787 110 D N 0.307 120.711 120.400 0.008 0.000 2.265 110 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 110 D C 1.034 177.335 176.300 0.002 0.000 0.977 110 D CA 0.811 54.812 54.000 0.000 0.000 0.871 110 D CB 0.050 40.846 40.800 -0.006 0.000 0.925 110 D HN 0.285 nan 8.370 nan 0.000 0.485 111 L N 0.486 121.713 121.223 0.007 0.000 2.360 111 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 111 L C 1.543 178.416 176.870 0.004 0.000 1.057 111 L CA -0.627 54.220 54.840 0.012 0.000 0.803 111 L CB 1.856 43.928 42.059 0.022 0.000 1.207 111 L HN -0.238 nan 8.230 nan 0.000 0.445 112 L N 0.346 121.578 121.223 0.014 0.000 2.416 112 L HA 0.044 4.384 4.340 -0.000 0.000 0.216 112 L C 1.332 178.218 176.870 0.027 0.000 1.098 112 L CA 0.024 54.867 54.840 0.006 0.000 0.840 112 L CB -0.055 42.030 42.059 0.044 0.000 0.981 112 L HN 0.776 nan 8.230 nan 0.000 0.462 113 S N -0.965 114.788 115.700 0.088 0.000 2.549 113 S HA -0.096 4.374 4.470 -0.000 0.000 0.278 113 S C 0.503 175.198 174.600 0.159 0.000 1.344 113 S CA 0.058 58.368 58.200 0.183 0.000 1.025 113 S CB 0.222 63.497 63.200 0.125 0.000 0.851 113 S HN 0.116 nan 8.310 nan 0.000 0.530 114 Y N -0.044 120.266 120.300 0.016 0.000 2.479 114 Y HA 0.295 4.845 4.550 -0.000 0.000 0.283 114 Y C 0.842 176.748 175.900 0.009 0.000 1.109 114 Y CA -0.201 57.905 58.100 0.010 0.000 1.239 114 Y CB 0.056 38.518 38.460 0.004 0.000 1.108 114 Y HN 0.584 nan 8.280 nan 0.000 0.548 115 D N -0.283 120.226 120.400 0.182 0.000 2.272 115 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 115 D C 1.100 177.456 176.300 0.092 0.000 0.990 115 D CA -0.372 53.692 54.000 0.106 0.000 0.931 115 D CB 2.155 43.003 40.800 0.080 0.000 1.195 115 D HN -0.009 nan 8.370 nan 0.000 0.477 116 L N 0.331 121.602 121.223 0.080 0.000 2.201 116 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 116 L C 2.241 179.150 176.870 0.066 0.000 1.105 116 L CA 0.924 55.821 54.840 0.094 0.000 0.775 116 L CB -0.595 41.520 42.059 0.094 0.000 0.913 116 L HN 0.377 nan 8.230 nan 0.000 0.440 117 T N -0.159 114.427 114.554 0.053 0.000 2.652 117 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 117 T C 1.739 176.461 174.700 0.037 0.000 1.039 117 T CA 1.647 63.770 62.100 0.037 0.000 1.153 117 T CB -0.253 68.633 68.868 0.031 0.000 0.863 117 T HN 0.372 nan 8.240 nan 0.000 0.428 118 N N 1.558 120.287 118.700 0.049 0.000 2.142 118 N HA -0.000 4.740 4.740 -0.000 0.000 0.186 118 N C 2.276 177.813 175.510 0.045 0.000 1.023 118 N CA 1.194 54.273 53.050 0.048 0.000 0.852 118 N CB -0.578 37.949 38.487 0.067 0.000 0.998 118 N HN 0.400 nan 8.380 nan 0.000 0.424 119 A N 1.482 124.336 122.820 0.057 0.000 1.958 119 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 119 A C 2.430 180.025 177.584 0.018 0.000 1.178 119 A CA 2.226 54.290 52.037 0.045 0.000 0.642 119 A CB -0.817 18.223 19.000 0.068 0.000 0.816 119 A HN 0.367 nan 8.150 nan 0.000 0.453 120 A N -0.237 122.593 122.820 0.017 0.000 1.873 120 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 120 A C 2.052 179.637 177.584 0.001 0.000 1.186 120 A CA 1.769 53.807 52.037 0.003 0.000 0.616 120 A CB -0.513 18.490 19.000 0.005 0.000 0.823 120 A HN 0.568 nan 8.150 nan 0.000 0.442 121 K N 0.015 120.420 120.400 0.008 0.000 2.089 121 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 121 K C 1.891 178.493 176.600 0.004 0.000 1.048 121 K CA 1.969 58.260 56.287 0.006 0.000 0.926 121 K CB -0.304 32.203 32.500 0.012 0.000 0.714 121 K HN 0.681 nan 8.250 nan 0.000 0.448 122 E N 0.434 120.638 120.200 0.008 0.000 2.047 122 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 122 E C 2.137 178.736 176.600 -0.003 0.000 0.987 122 E CA 1.355 57.758 56.400 0.006 0.000 0.799 122 E CB -0.064 29.642 29.700 0.010 0.000 0.752 122 E HN 0.070 nan 8.360 nan 0.000 0.449 123 V N 1.226 121.135 119.914 -0.008 0.000 2.358 123 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 123 V C 2.110 178.194 176.094 -0.017 0.000 1.047 123 V CA 1.201 63.492 62.300 -0.016 0.000 1.035 123 V CB -0.276 31.533 31.823 -0.024 0.000 0.658 123 V HN 0.112 nan 8.190 nan 0.000 0.452 124 V N 1.203 121.107 119.914 -0.017 0.000 3.590 124 V HA 0.071 4.191 4.120 -0.000 0.000 0.272 124 V C 1.880 177.964 176.094 -0.017 0.000 1.233 124 V CA 1.483 63.770 62.300 -0.022 0.000 1.182 124 V CB -0.956 30.855 31.823 -0.020 0.000 0.901 124 V HN 0.578 nan 8.190 nan 0.000 0.485 125 G N -0.766 108.028 108.800 -0.011 0.000 3.228 125 G HA2 0.078 4.038 3.960 -0.000 0.000 0.245 125 G HA3 0.078 4.038 3.960 -0.000 0.000 0.245 125 G C 0.916 175.813 174.900 -0.005 0.000 1.051 125 G CA 0.443 45.540 45.100 -0.005 0.000 0.809 125 G HN 0.462 nan 8.290 nan 0.000 0.531 126 T N -0.245 114.304 114.554 -0.009 0.000 3.182 126 T HA 0.153 4.503 4.350 -0.000 0.000 0.277 126 T C 1.361 176.053 174.700 -0.013 0.000 1.013 126 T CA -0.116 61.979 62.100 -0.008 0.000 0.900 126 T CB 0.168 69.032 68.868 -0.007 0.000 1.098 126 T HN 0.280 nan 8.240 nan 0.000 0.543 127 C N 0.512 119.799 119.300 -0.021 0.000 2.370 127 C HA 0.098 4.558 4.460 -0.000 0.000 0.348 127 C C 2.687 177.658 174.990 -0.032 0.000 1.477 127 C CA 0.069 59.065 59.018 -0.036 0.000 2.302 127 C CB -0.644 27.062 27.740 -0.056 0.000 2.220 127 C HN 0.414 nan 8.230 nan 0.000 0.625 128 T N 2.213 116.751 114.554 -0.028 0.000 3.052 128 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 128 T C 1.410 176.142 174.700 0.052 0.000 1.147 128 T CA 1.646 63.751 62.100 0.007 0.000 1.089 128 T CB -0.400 68.475 68.868 0.011 0.000 0.875 128 T HN 0.703 nan 8.240 nan 0.000 0.541 129 S N 0.084 115.799 115.700 0.026 0.000 2.583 129 S HA 0.400 4.870 4.470 -0.000 0.000 0.239 129 S C 0.974 175.588 174.600 0.024 0.000 0.966 129 S CA -0.425 57.791 58.200 0.028 0.000 0.973 129 S CB -0.230 62.979 63.200 0.015 0.000 0.794 129 S HN 0.457 nan 8.310 nan 0.000 0.463 130 L N -0.674 120.565 121.223 0.028 0.000 3.617 130 L HA 0.430 4.770 4.340 -0.000 0.000 0.336 130 L C 1.058 177.946 176.870 0.030 0.000 1.141 130 L CA 0.108 54.957 54.840 0.015 0.000 1.225 130 L CB 0.326 42.381 42.059 -0.007 0.000 1.725 130 L HN 0.452 nan 8.230 nan 0.000 0.621 131 G N 1.683 110.532 108.800 0.081 0.000 2.288 131 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.205 131 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.205 131 G C -0.245 174.636 174.900 -0.031 0.000 1.071 131 G CA -0.086 45.137 45.100 0.205 0.000 0.788 131 G HN 0.028 nan 8.290 nan 0.000 0.491 132 V N 1.828 121.656 119.914 -0.144 0.000 2.205 132 V HA 0.323 4.443 4.120 -0.000 0.000 0.263 132 V C 1.257 177.157 176.094 -0.325 0.000 1.138 132 V CA 0.057 62.226 62.300 -0.220 0.000 1.059 132 V CB 0.187 31.930 31.823 -0.134 0.000 1.232 132 V HN 0.480 nan 8.190 nan 0.000 0.469 133 T N 3.607 117.812 114.554 -0.581 0.000 2.788 133 T HA 0.294 4.644 4.350 -0.000 0.000 0.333 133 T C 0.142 174.654 174.700 -0.312 0.000 1.090 133 T CA 0.685 62.404 62.100 -0.634 0.000 1.094 133 T CB 0.741 69.106 68.868 -0.838 0.000 0.999 133 T HN 0.336 nan 8.240 nan 0.000 0.549 134 I N 0.627 121.055 120.570 -0.236 0.000 2.846 134 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 134 I C 0.199 176.255 176.117 -0.102 0.000 1.053 134 I CA -0.916 60.302 61.300 -0.135 0.000 1.050 134 I CB 2.244 40.184 38.000 -0.100 0.000 1.239 134 I HN 0.667 nan 8.210 nan 0.000 0.439 135 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 56.374 56.400 -0.043 0.000 0.976 135 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440