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 1yi2_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 4.841 124.754 119.914 -0.002 0.000 2.902 67 V HA 0.137 4.257 4.120 -0.000 0.000 0.297 67 V C -1.156 174.934 176.094 -0.006 0.000 1.230 67 V CA -0.121 62.176 62.300 -0.006 0.000 1.344 67 V CB 0.044 31.860 31.823 -0.011 0.000 0.889 67 V HN 0.538 nan 8.190 nan 0.000 0.515 68 P HA 0.037 nan 4.420 nan 0.000 0.268 68 P C -2.345 174.952 177.300 -0.005 0.000 1.189 68 P CA -0.704 62.393 63.100 -0.004 0.000 0.771 68 P CB -0.480 31.218 31.700 -0.003 0.000 0.822 69 P HA -0.033 nan 4.420 nan 0.000 0.271 69 P C 0.855 178.153 177.300 -0.003 0.000 1.238 69 P CA 0.146 63.245 63.100 -0.002 0.000 0.794 69 P CB 0.222 31.923 31.700 0.001 0.000 0.959 70 T N 1.057 115.608 114.554 -0.004 0.000 2.668 70 T HA -0.115 4.235 4.350 -0.000 0.000 0.262 70 T C 1.964 176.664 174.700 0.000 0.000 1.045 70 T CA 2.005 64.102 62.100 -0.005 0.000 1.152 70 T CB -1.019 67.846 68.868 -0.005 0.000 0.864 70 T HN 0.530 nan 8.240 nan 0.000 0.419 71 A N 1.404 124.227 122.820 0.004 0.000 2.054 71 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 71 A C 2.139 179.731 177.584 0.013 0.000 1.169 71 A CA 2.098 54.141 52.037 0.009 0.000 0.655 71 A CB -0.606 18.400 19.000 0.010 0.000 0.812 71 A HN 0.637 nan 8.150 nan 0.000 0.462 72 E N -0.596 119.610 120.200 0.010 0.000 2.030 72 E HA 0.025 4.375 4.350 -0.000 0.000 0.189 72 E C 1.930 178.538 176.600 0.012 0.000 0.974 72 E CA 0.655 57.063 56.400 0.013 0.000 0.807 72 E CB -0.260 29.445 29.700 0.008 0.000 0.771 72 E HN 0.581 nan 8.360 nan 0.000 0.451 73 L N 1.134 122.360 121.223 0.004 0.000 2.137 73 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 73 L C 2.344 179.219 176.870 0.007 0.000 1.085 73 L CA 1.033 55.873 54.840 0.001 0.000 0.760 73 L CB -0.484 41.569 42.059 -0.010 0.000 0.893 73 L HN 0.229 nan 8.230 nan 0.000 0.434 74 I N -0.429 120.147 120.570 0.011 0.000 2.235 74 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 74 I C 2.255 178.397 176.117 0.041 0.000 1.085 74 I CA 1.109 62.419 61.300 0.018 0.000 1.378 74 I CB -0.268 37.738 38.000 0.010 0.000 1.076 74 I HN 0.123 nan 8.210 nan 0.000 0.415 75 K N 0.899 121.326 120.400 0.046 0.000 2.520 75 K HA -0.165 4.155 4.320 -0.000 0.000 0.197 75 K C 1.037 177.678 176.600 0.068 0.000 1.044 75 K CA 0.897 57.227 56.287 0.072 0.000 0.938 75 K CB -0.153 32.381 32.500 0.058 0.000 0.767 75 K HN 0.438 nan 8.250 nan 0.000 0.481 76 D N 0.825 121.253 120.400 0.046 0.000 2.297 76 D HA -0.069 4.571 4.640 -0.000 0.000 0.233 76 D C 1.454 177.777 176.300 0.039 0.000 1.056 76 D CA 0.687 54.706 54.000 0.032 0.000 0.938 76 D CB -0.268 40.542 40.800 0.016 0.000 1.048 76 D HN 0.134 nan 8.370 nan 0.000 0.442 77 E N 0.924 121.144 120.200 0.033 0.000 2.396 77 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 77 E C 1.735 178.376 176.600 0.068 0.000 1.023 77 E CA 0.567 56.988 56.400 0.035 0.000 0.857 77 E CB 0.017 29.730 29.700 0.021 0.000 0.775 77 E HN 0.175 nan 8.360 nan 0.000 0.525 78 A N 0.064 122.947 122.820 0.106 0.000 1.975 78 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 78 A C 2.079 179.860 177.584 0.327 0.000 1.170 78 A CA 1.201 53.364 52.037 0.211 0.000 0.656 78 A CB -0.230 18.892 19.000 0.203 0.000 0.821 78 A HN 0.358 nan 8.150 nan 0.000 0.449 79 G N -2.433 106.460 108.800 0.154 0.000 2.241 79 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 79 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 79 G C 0.056 174.864 174.900 -0.153 0.000 0.998 79 G CA 0.359 45.436 45.100 -0.038 0.000 0.621 79 G HN 0.410 nan 8.290 nan 0.000 0.519 80 F N 0.965 120.917 119.950 0.004 0.000 2.399 80 F HA 0.684 5.211 4.527 -0.000 0.000 0.328 80 F C 1.326 177.130 175.800 0.006 0.000 1.084 80 F CA -0.552 57.453 58.000 0.007 0.000 1.053 80 F CB 1.400 40.407 39.000 0.012 0.000 1.209 80 F HN 0.057 nan 8.300 nan 0.000 0.502 81 E N -0.373 119.927 120.200 0.167 0.000 2.152 81 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 81 E C 0.071 176.728 176.600 0.095 0.000 0.934 81 E CA 0.467 56.925 56.400 0.097 0.000 0.869 81 E CB -0.003 29.728 29.700 0.052 0.000 0.842 81 E HN 0.474 nan 8.360 nan 0.000 0.472 82 T N 0.892 115.509 114.554 0.105 0.000 2.909 82 T HA 0.463 4.813 4.350 -0.000 0.000 0.289 82 T C 0.533 175.278 174.700 0.075 0.000 1.005 82 T CA -0.247 61.899 62.100 0.077 0.000 1.084 82 T CB 1.440 70.348 68.868 0.067 0.000 0.975 82 T HN 0.228 nan 8.240 nan 0.000 0.509 83 G N 1.321 110.147 108.800 0.044 0.000 2.546 83 G HA2 0.501 4.461 3.960 -0.000 0.000 0.239 83 G HA3 0.501 4.461 3.960 -0.000 0.000 0.239 83 G C -0.206 174.704 174.900 0.017 0.000 1.476 83 G CA -0.521 44.594 45.100 0.024 0.000 1.064 83 G HN 0.853 nan 8.290 nan 0.000 0.561 84 S N -2.061 113.643 115.700 0.007 0.000 2.536 84 S HA 0.553 5.023 4.470 -0.000 0.000 0.298 84 S C 1.021 175.622 174.600 0.000 0.000 1.083 84 S CA 0.101 58.301 58.200 0.001 0.000 0.995 84 S CB 1.684 64.880 63.200 -0.007 0.000 1.058 84 S HN 0.992 nan 8.310 nan 0.000 0.488 85 G N 0.300 109.099 108.800 -0.003 0.000 2.471 85 G HA2 0.138 4.098 3.960 -0.000 0.000 0.219 85 G HA3 0.138 4.098 3.960 -0.000 0.000 0.219 85 G C 0.124 175.017 174.900 -0.011 0.000 1.125 85 G CA 0.187 45.284 45.100 -0.005 0.000 0.775 85 G HN 0.790 nan 8.290 nan 0.000 0.548 86 E N 0.638 120.826 120.200 -0.019 0.000 2.542 86 E HA 0.178 4.528 4.350 -0.000 0.000 0.298 86 E C -2.784 173.791 176.600 -0.040 0.000 0.980 86 E CA -1.683 54.700 56.400 -0.029 0.000 0.792 86 E CB 2.742 32.419 29.700 -0.039 0.000 1.463 86 E HN 0.138 nan 8.360 nan 0.000 0.389 87 P HA -0.089 nan 4.420 nan 0.000 0.272 87 P C 0.327 177.613 177.300 -0.023 0.000 1.240 87 P CA 0.249 63.350 63.100 0.002 0.000 0.791 87 P CB 1.232 32.951 31.700 0.030 0.000 0.978 88 Q N -0.884 118.937 119.800 0.036 0.000 2.224 88 Q HA -0.282 4.058 4.340 -0.000 0.000 0.189 88 Q C 0.585 176.307 176.000 -0.464 0.000 0.639 88 Q CA 2.130 57.924 55.803 -0.015 0.000 1.436 88 Q CB -0.969 27.824 28.738 0.092 0.000 1.626 88 Q HN 0.634 nan 8.270 nan 0.000 0.768 89 E N -0.800 119.188 120.200 -0.354 0.000 2.399 89 E HA 0.086 4.436 4.350 -0.000 0.000 0.205 89 E C -0.406 175.981 176.600 -0.355 0.000 0.906 89 E CA 0.382 56.586 56.400 -0.327 0.000 0.998 89 E CB 0.632 30.233 29.700 -0.166 0.000 1.002 89 E HN 0.238 nan 8.360 nan 0.000 0.501 90 D N 0.890 121.116 120.400 -0.290 0.000 2.443 90 D HA 0.152 4.792 4.640 -0.000 0.000 0.281 90 D C -0.974 175.283 176.300 -0.071 0.000 1.210 90 D CA -0.253 53.641 54.000 -0.177 0.000 0.875 90 D CB 0.088 40.837 40.800 -0.086 0.000 1.125 90 D HN 0.032 nan 8.370 nan 0.000 0.503 91 F N 0.956 120.863 119.950 -0.070 0.000 2.546 91 F HA -0.059 4.468 4.527 -0.000 0.000 0.388 91 F C 1.789 177.489 175.800 -0.166 0.000 1.051 91 F CA -0.410 57.528 58.000 -0.105 0.000 1.130 91 F CB 0.747 39.697 39.000 -0.084 0.000 1.044 91 F HN 0.065 nan 8.300 nan 0.000 0.553 92 V N 3.176 123.057 119.914 -0.055 0.000 3.590 92 V HA 0.254 4.374 4.120 -0.000 0.000 0.265 92 V C 0.880 176.448 176.094 -0.877 0.000 1.239 92 V CA 0.807 62.902 62.300 -0.342 0.000 1.117 92 V CB -0.647 31.013 31.823 -0.271 0.000 0.818 92 V HN 0.824 nan 8.190 nan 0.000 0.451 93 A N -0.999 121.491 122.820 -0.550 0.000 2.506 93 A HA 0.720 5.040 4.320 -0.000 0.000 0.305 93 A C -1.936 175.501 177.584 -0.245 0.000 1.166 93 A CA -0.534 51.169 52.037 -0.555 0.000 0.638 93 A CB 1.361 20.028 19.000 -0.555 0.000 1.336 93 A HN 0.114 nan 8.150 nan 0.000 0.493 94 D N -1.150 119.171 120.400 -0.132 0.000 2.643 94 D HA 0.724 5.364 4.640 -0.000 0.000 0.283 94 D C -1.599 174.669 176.300 -0.052 0.000 1.242 94 D CA -0.086 53.848 54.000 -0.109 0.000 0.863 94 D CB 1.940 42.688 40.800 -0.086 0.000 1.382 94 D HN 0.491 nan 8.370 nan 0.000 0.444 95 L N 0.844 122.032 121.223 -0.059 0.000 2.565 95 L HA 0.236 4.576 4.340 -0.000 0.000 0.261 95 L C 0.263 177.111 176.870 -0.036 0.000 0.932 95 L CA -0.719 54.102 54.840 -0.033 0.000 0.878 95 L CB 2.111 44.149 42.059 -0.035 0.000 1.333 95 L HN 0.460 nan 8.230 nan 0.000 0.409 96 S N 1.030 116.717 115.700 -0.021 0.000 2.617 96 S HA 0.332 4.802 4.470 -0.000 0.000 0.259 96 S C 1.168 175.756 174.600 -0.021 0.000 1.301 96 S CA -0.602 57.586 58.200 -0.020 0.000 0.984 96 S CB 1.311 64.505 63.200 -0.011 0.000 0.954 96 S HN 0.321 nan 8.310 nan 0.000 0.572 97 V N 1.197 121.100 119.914 -0.018 0.000 2.261 97 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 97 V C 2.401 178.488 176.094 -0.011 0.000 1.047 97 V CA 2.203 64.494 62.300 -0.016 0.000 1.015 97 V CB -1.108 30.708 31.823 -0.011 0.000 0.642 97 V HN 0.857 nan 8.190 nan 0.000 0.446 98 D N -0.224 120.171 120.400 -0.008 0.000 2.133 98 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 98 D C 2.292 178.588 176.300 -0.008 0.000 0.997 98 D CA 1.586 55.583 54.000 -0.005 0.000 0.840 98 D CB -0.224 40.575 40.800 -0.002 0.000 0.947 98 D HN 0.563 nan 8.370 nan 0.000 0.452 99 Q N 0.152 119.947 119.800 -0.009 0.000 2.152 99 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 99 Q C 2.337 178.329 176.000 -0.014 0.000 0.985 99 Q CA 1.010 56.807 55.803 -0.009 0.000 0.863 99 Q CB 0.083 28.817 28.738 -0.006 0.000 0.904 99 Q HN 0.206 nan 8.270 nan 0.000 0.422 100 V N 0.496 120.399 119.914 -0.017 0.000 2.951 100 V HA -0.136 3.984 4.120 -0.000 0.000 0.255 100 V C 1.729 177.810 176.094 -0.022 0.000 1.088 100 V CA 1.209 63.497 62.300 -0.021 0.000 1.109 100 V CB -0.242 31.569 31.823 -0.021 0.000 0.724 100 V HN 0.244 nan 8.190 nan 0.000 0.471 101 K N 0.038 120.429 120.400 -0.016 0.000 2.155 101 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 101 K C 2.212 178.797 176.600 -0.025 0.000 1.052 101 K CA 1.084 57.364 56.287 -0.011 0.000 0.948 101 K CB -0.063 32.438 32.500 0.001 0.000 0.728 101 K HN 0.536 nan 8.250 nan 0.000 0.448 102 Q N 0.477 120.261 119.800 -0.028 0.000 2.137 102 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 102 Q C 1.963 177.923 176.000 -0.066 0.000 0.960 102 Q CA 0.898 56.678 55.803 -0.038 0.000 0.847 102 Q CB 0.074 28.798 28.738 -0.022 0.000 0.915 102 Q HN 0.286 nan 8.270 nan 0.000 0.448 103 I N 0.658 121.194 120.570 -0.056 0.000 2.756 103 I HA -0.164 4.006 4.170 -0.000 0.000 0.262 103 I C 1.936 177.993 176.117 -0.100 0.000 1.225 103 I CA 0.525 61.787 61.300 -0.064 0.000 1.472 103 I CB -0.157 37.819 38.000 -0.040 0.000 1.094 103 I HN 0.131 nan 8.210 nan 0.000 0.454 104 A N 0.232 122.985 122.820 -0.111 0.000 2.178 104 A HA -0.013 4.307 4.320 -0.000 0.000 0.211 104 A C 2.018 179.375 177.584 -0.379 0.000 1.157 104 A CA 0.541 52.491 52.037 -0.145 0.000 0.780 104 A CB -0.157 18.808 19.000 -0.059 0.000 0.828 104 A HN 0.400 nan 8.150 nan 0.000 0.476 105 E N -0.519 119.436 120.200 -0.408 0.000 2.251 105 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 105 E C 1.890 178.140 176.600 -0.582 0.000 0.964 105 E CA 0.439 56.398 56.400 -0.735 0.000 0.868 105 E CB -0.082 29.520 29.700 -0.164 0.000 0.828 105 E HN 0.670 nan 8.360 nan 0.000 0.481 106 Q N 0.943 120.576 119.800 -0.278 0.000 2.167 106 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 106 Q C 1.086 177.004 176.000 -0.136 0.000 0.970 106 Q CA 0.856 56.571 55.803 -0.147 0.000 0.855 106 Q CB 0.097 28.784 28.738 -0.085 0.000 0.911 106 Q HN 0.013 nan 8.270 nan 0.000 0.438 107 K N 0.219 120.512 120.400 -0.179 0.000 2.675 107 K HA 0.080 4.400 4.320 -0.000 0.000 0.213 107 K C 0.564 177.127 176.600 -0.062 0.000 1.074 107 K CA -0.164 56.066 56.287 -0.096 0.000 1.172 107 K CB 0.349 32.809 32.500 -0.066 0.000 0.927 107 K HN 0.228 nan 8.250 nan 0.000 0.471 108 H N 1.133 120.195 119.070 -0.012 0.000 2.387 108 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 108 H C -0.658 174.652 175.328 -0.030 0.000 1.099 108 H CA 1.101 57.137 56.048 -0.020 0.000 1.315 108 H CB -0.796 28.953 29.762 -0.022 0.000 1.380 108 H HN 0.343 nan 8.280 nan 0.000 0.513 109 P HA -0.042 nan 4.420 nan 0.000 0.217 109 P C 0.963 178.273 177.300 0.017 0.000 1.154 109 P CA 0.994 64.116 63.100 0.037 0.000 0.841 109 P CB 0.256 31.972 31.700 0.027 0.000 0.790 110 D N 0.171 120.579 120.400 0.013 0.000 2.309 110 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 110 D C 1.071 177.376 176.300 0.009 0.000 0.968 110 D CA 0.764 54.767 54.000 0.006 0.000 0.882 110 D CB 0.091 40.890 40.800 -0.001 0.000 0.918 110 D HN 0.284 nan 8.370 nan 0.000 0.503 111 L N 0.318 121.551 121.223 0.016 0.000 2.344 111 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 111 L C 1.423 178.305 176.870 0.019 0.000 1.035 111 L CA -0.630 54.224 54.840 0.023 0.000 0.807 111 L CB 1.851 43.929 42.059 0.033 0.000 1.237 111 L HN -0.252 nan 8.230 nan 0.000 0.442 112 L N 0.286 121.528 121.223 0.032 0.000 2.585 112 L HA 0.088 4.428 4.340 -0.000 0.000 0.226 112 L C 0.989 177.911 176.870 0.088 0.000 1.113 112 L CA -0.018 54.845 54.840 0.039 0.000 0.876 112 L CB 0.101 42.198 42.059 0.064 0.000 1.072 112 L HN 0.694 nan 8.230 nan 0.000 0.468 113 S N -1.420 114.344 115.700 0.106 0.000 2.562 113 S HA 0.066 4.536 4.470 -0.000 0.000 0.281 113 S C 0.527 175.235 174.600 0.181 0.000 1.333 113 S CA -0.354 57.957 58.200 0.185 0.000 1.052 113 S CB 0.516 63.792 63.200 0.126 0.000 0.884 113 S HN 0.084 nan 8.310 nan 0.000 0.506 114 Y N 0.469 120.779 120.300 0.017 0.000 2.448 114 Y HA 0.210 4.760 4.550 -0.000 0.000 0.289 114 Y C 0.917 176.821 175.900 0.006 0.000 1.114 114 Y CA -0.016 58.088 58.100 0.007 0.000 1.235 114 Y CB -0.026 38.435 38.460 0.001 0.000 1.045 114 Y HN 0.604 nan 8.280 nan 0.000 0.554 115 D N -0.472 120.035 120.400 0.179 0.000 2.272 115 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 115 D C 1.065 177.426 176.300 0.102 0.000 0.990 115 D CA -0.374 53.690 54.000 0.106 0.000 0.931 115 D CB 2.045 42.894 40.800 0.082 0.000 1.195 115 D HN -0.008 nan 8.370 nan 0.000 0.477 116 L N 0.200 121.480 121.223 0.095 0.000 2.376 116 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 116 L C 2.181 179.095 176.870 0.075 0.000 1.133 116 L CA 0.731 55.642 54.840 0.119 0.000 0.816 116 L CB -0.625 41.510 42.059 0.127 0.000 0.933 116 L HN 0.338 nan 8.230 nan 0.000 0.449 117 T N 0.071 114.661 114.554 0.060 0.000 2.622 117 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 117 T C 1.751 176.475 174.700 0.040 0.000 1.047 117 T CA 1.666 63.791 62.100 0.041 0.000 1.159 117 T CB -0.248 68.641 68.868 0.035 0.000 0.863 117 T HN 0.357 nan 8.240 nan 0.000 0.422 118 N N 1.511 120.242 118.700 0.051 0.000 2.244 118 N HA -0.000 4.740 4.740 -0.000 0.000 0.183 118 N C 2.171 177.710 175.510 0.049 0.000 1.016 118 N CA 1.124 54.203 53.050 0.050 0.000 0.866 118 N CB -0.462 38.065 38.487 0.066 0.000 0.980 118 N HN 0.407 nan 8.380 nan 0.000 0.430 119 A N 1.413 124.270 122.820 0.062 0.000 1.908 119 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 119 A C 2.444 180.042 177.584 0.023 0.000 1.181 119 A CA 1.978 54.045 52.037 0.051 0.000 0.627 119 A CB -0.763 18.283 19.000 0.077 0.000 0.818 119 A HN 0.331 nan 8.150 nan 0.000 0.445 120 A N -0.008 122.825 122.820 0.022 0.000 1.858 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 120 A C 2.073 179.660 177.584 0.005 0.000 1.190 120 A CA 1.864 53.905 52.037 0.007 0.000 0.617 120 A CB -0.543 18.462 19.000 0.008 0.000 0.827 120 A HN 0.562 nan 8.150 nan 0.000 0.443 121 K N -0.077 120.330 120.400 0.011 0.000 2.059 121 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 121 K C 1.958 178.563 176.600 0.008 0.000 1.050 121 K CA 1.974 58.267 56.287 0.009 0.000 0.927 121 K CB -0.330 32.178 32.500 0.014 0.000 0.714 121 K HN 0.673 nan 8.250 nan 0.000 0.447 122 E N 0.508 120.716 120.200 0.012 0.000 2.038 122 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 122 E C 2.169 178.771 176.600 0.003 0.000 1.000 122 E CA 1.575 57.981 56.400 0.011 0.000 0.803 122 E CB -0.193 29.517 29.700 0.016 0.000 0.750 122 E HN 0.057 nan 8.360 nan 0.000 0.448 123 V N 1.301 121.213 119.914 -0.003 0.000 2.287 123 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 123 V C 2.296 178.383 176.094 -0.010 0.000 1.053 123 V CA 1.462 63.756 62.300 -0.010 0.000 1.027 123 V CB -0.442 31.370 31.823 -0.018 0.000 0.646 123 V HN 0.135 nan 8.190 nan 0.000 0.447 124 V N 1.021 120.929 119.914 -0.011 0.000 3.383 124 V HA -0.042 4.078 4.120 -0.000 0.000 0.272 124 V C 2.214 178.302 176.094 -0.010 0.000 1.181 124 V CA 1.599 63.890 62.300 -0.015 0.000 1.171 124 V CB -1.032 30.782 31.823 -0.015 0.000 0.800 124 V HN 0.610 nan 8.190 nan 0.000 0.515 125 G N -0.548 108.250 108.800 -0.003 0.000 2.796 125 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.210 125 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.210 125 G C 1.146 176.048 174.900 0.003 0.000 1.146 125 G CA 0.613 45.714 45.100 0.002 0.000 0.779 125 G HN 0.490 nan 8.290 nan 0.000 0.535 126 T N 0.186 114.740 114.554 -0.000 0.000 3.243 126 T HA 0.211 4.561 4.350 -0.000 0.000 0.264 126 T C 1.156 175.856 174.700 -0.001 0.000 1.000 126 T CA -0.262 61.839 62.100 0.002 0.000 0.901 126 T CB 0.039 68.908 68.868 0.001 0.000 1.083 126 T HN 0.293 nan 8.240 nan 0.000 0.559 127 C N 0.260 119.557 119.300 -0.005 0.000 2.503 127 C HA 0.087 4.547 4.460 -0.000 0.000 0.344 127 C C 2.620 177.609 174.990 -0.001 0.000 1.610 127 C CA -0.037 58.973 59.018 -0.014 0.000 2.351 127 C CB -0.562 27.158 27.740 -0.033 0.000 2.044 127 C HN 0.409 nan 8.230 nan 0.000 0.680 128 T N 2.292 116.849 114.554 0.004 0.000 3.118 128 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 128 T C 1.281 176.027 174.700 0.078 0.000 1.166 128 T CA 1.517 63.647 62.100 0.050 0.000 1.073 128 T CB -0.452 68.443 68.868 0.045 0.000 0.884 128 T HN 0.699 nan 8.240 nan 0.000 0.550 129 S N 0.063 115.788 115.700 0.043 0.000 2.583 129 S HA 0.431 4.901 4.470 -0.000 0.000 0.239 129 S C 0.942 175.559 174.600 0.029 0.000 0.966 129 S CA -0.492 57.729 58.200 0.034 0.000 0.973 129 S CB -0.210 63.002 63.200 0.021 0.000 0.794 129 S HN 0.457 nan 8.310 nan 0.000 0.463 130 L N -0.786 120.460 121.223 0.038 0.000 3.503 130 L HA 0.442 4.782 4.340 -0.000 0.000 0.327 130 L C 1.134 178.029 176.870 0.041 0.000 1.108 130 L CA 0.115 54.969 54.840 0.024 0.000 1.214 130 L CB 0.226 42.288 42.059 0.006 0.000 1.806 130 L HN 0.456 nan 8.230 nan 0.000 0.610 131 G N 1.602 110.467 108.800 0.107 0.000 2.226 131 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.176 131 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.176 131 G C -0.128 174.808 174.900 0.060 0.000 1.042 131 G CA -0.092 45.163 45.100 0.259 0.000 0.732 131 G HN 0.029 nan 8.290 nan 0.000 0.494 132 V N 2.068 121.954 119.914 -0.047 0.000 2.219 132 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 132 V C 1.348 177.305 176.094 -0.228 0.000 1.266 132 V CA 0.167 62.382 62.300 -0.142 0.000 1.270 132 V CB -0.164 31.606 31.823 -0.087 0.000 1.356 132 V HN 0.455 nan 8.190 nan 0.000 0.490 133 T N 3.058 117.345 114.554 -0.445 0.000 2.716 133 T HA 0.318 4.668 4.350 -0.000 0.000 0.335 133 T C 0.162 174.690 174.700 -0.285 0.000 1.081 133 T CA 0.621 62.395 62.100 -0.544 0.000 1.073 133 T CB 0.786 69.120 68.868 -0.890 0.000 0.993 133 T HN 0.336 nan 8.240 nan 0.000 0.547 134 I N 0.294 120.727 120.570 -0.227 0.000 3.108 134 I HA 0.596 4.766 4.170 -0.000 0.000 0.312 134 I C -0.080 175.971 176.117 -0.110 0.000 1.095 134 I CA -0.987 60.233 61.300 -0.134 0.000 1.000 134 I CB 2.380 40.322 38.000 -0.096 0.000 1.229 134 I HN 0.663 nan 8.210 nan 0.000 0.454 135 E N 0.000 120.157 120.200 -0.072 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 135 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440