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 3cc4_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 0.000 174.896 174.900 -0.006 0.000 0.000 66 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 67 V N 4.822 124.730 119.914 -0.010 0.000 2.508 67 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 67 V C -1.223 174.864 176.094 -0.012 0.000 1.041 67 V CA -1.200 61.092 62.300 -0.014 0.000 1.016 67 V CB 0.825 32.634 31.823 -0.024 0.000 0.984 67 V HN 0.371 nan 8.190 nan 0.000 0.478 68 P HA 0.179 nan 4.420 nan 0.000 0.268 68 P C -2.433 174.862 177.300 -0.008 0.000 1.208 68 P CA -0.900 62.195 63.100 -0.008 0.000 0.777 68 P CB -0.249 31.448 31.700 -0.006 0.000 0.875 69 P HA -0.028 nan 4.420 nan 0.000 0.270 69 P C 0.878 178.177 177.300 -0.003 0.000 1.227 69 P CA 0.076 63.174 63.100 -0.003 0.000 0.788 69 P CB 0.162 31.862 31.700 -0.000 0.000 0.926 70 T N 0.848 115.400 114.554 -0.002 0.000 2.720 70 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 70 T C 1.910 176.613 174.700 0.005 0.000 1.037 70 T CA 1.995 64.094 62.100 -0.001 0.000 1.144 70 T CB -0.764 68.104 68.868 -0.000 0.000 0.864 70 T HN 0.546 nan 8.240 nan 0.000 0.444 71 A N 1.541 124.365 122.820 0.007 0.000 1.978 71 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 71 A C 2.222 179.815 177.584 0.016 0.000 1.170 71 A CA 1.607 53.652 52.037 0.012 0.000 0.636 71 A CB -0.482 18.526 19.000 0.012 0.000 0.810 71 A HN 0.589 nan 8.150 nan 0.000 0.448 72 E N -0.431 119.776 120.200 0.011 0.000 2.112 72 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 72 E C 1.755 178.362 176.600 0.012 0.000 0.979 72 E CA 0.589 56.996 56.400 0.012 0.000 0.814 72 E CB -0.175 29.529 29.700 0.007 0.000 0.762 72 E HN 0.602 nan 8.360 nan 0.000 0.460 73 L N 0.768 121.995 121.223 0.007 0.000 2.362 73 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 73 L C 2.088 178.964 176.870 0.010 0.000 1.134 73 L CA 0.579 55.422 54.840 0.004 0.000 0.807 73 L CB -0.140 41.917 42.059 -0.005 0.000 0.927 73 L HN 0.175 nan 8.230 nan 0.000 0.447 74 I N -0.621 119.959 120.570 0.018 0.000 2.480 74 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 74 I C 2.102 178.245 176.117 0.044 0.000 1.124 74 I CA 0.880 62.197 61.300 0.027 0.000 1.444 74 I CB -0.080 37.937 38.000 0.027 0.000 1.098 74 I HN 0.095 nan 8.210 nan 0.000 0.428 75 K N 0.700 121.128 120.400 0.046 0.000 2.439 75 K HA -0.102 4.218 4.320 -0.000 0.000 0.197 75 K C 1.148 177.774 176.600 0.043 0.000 1.041 75 K CA 0.790 57.113 56.287 0.061 0.000 0.970 75 K CB -0.015 32.518 32.500 0.054 0.000 0.773 75 K HN 0.301 nan 8.250 nan 0.000 0.479 76 D N 1.053 121.469 120.400 0.027 0.000 2.162 76 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 76 D C 0.717 177.024 176.300 0.011 0.000 0.964 76 D CA 1.027 55.035 54.000 0.013 0.000 0.847 76 D CB 0.237 41.040 40.800 0.006 0.000 0.988 76 D HN 0.237 nan 8.370 nan 0.000 0.480 77 E N -0.168 120.044 120.200 0.020 0.000 2.423 77 E HA 0.339 4.689 4.350 -0.000 0.000 0.198 77 E C 0.595 177.219 176.600 0.040 0.000 1.038 77 E CA -0.296 56.115 56.400 0.019 0.000 1.011 77 E CB 0.900 30.608 29.700 0.013 0.000 1.118 77 E HN 0.104 nan 8.360 nan 0.000 0.451 78 A N -0.503 122.355 122.820 0.064 0.000 1.975 78 A HA 0.471 4.791 4.320 -0.000 0.000 0.197 78 A C 1.693 179.347 177.584 0.116 0.000 1.537 78 A CA 0.636 52.757 52.037 0.140 0.000 0.972 78 A CB 0.303 19.423 19.000 0.200 0.000 1.019 78 A HN 0.305 nan 8.150 nan 0.000 0.488 79 G N -1.768 107.036 108.800 0.006 0.000 2.194 79 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 79 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 79 G C -0.028 174.666 174.900 -0.343 0.000 0.987 79 G CA 0.274 45.257 45.100 -0.195 0.000 0.635 79 G HN 0.452 nan 8.290 nan 0.000 0.520 80 F N 0.436 120.388 119.950 0.005 0.000 2.450 80 F HA 0.707 5.234 4.527 0.000 0.000 0.332 80 F C 1.191 176.996 175.800 0.007 0.000 1.093 80 F CA -0.787 57.218 58.000 0.008 0.000 1.003 80 F CB 1.785 40.793 39.000 0.013 0.000 1.151 80 F HN -0.034 nan 8.300 nan 0.000 0.474 81 E N 0.009 120.321 120.200 0.187 0.000 2.110 81 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 81 E C 0.132 176.792 176.600 0.100 0.000 0.950 81 E CA 0.634 57.099 56.400 0.107 0.000 0.840 81 E CB -0.006 29.732 29.700 0.063 0.000 0.809 81 E HN 0.491 nan 8.360 nan 0.000 0.465 82 T N 0.429 115.047 114.554 0.106 0.000 2.909 82 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 82 T C 0.741 175.476 174.700 0.058 0.000 1.005 82 T CA -0.277 61.865 62.100 0.070 0.000 1.084 82 T CB 1.549 70.452 68.868 0.058 0.000 0.975 82 T HN 0.223 nan 8.240 nan 0.000 0.509 83 G N 1.415 110.232 108.800 0.029 0.000 3.224 83 G HA2 0.513 4.473 3.960 -0.000 0.000 0.161 83 G HA3 0.513 4.473 3.960 -0.000 0.000 0.161 83 G C -0.056 174.837 174.900 -0.013 0.000 1.872 83 G CA 0.013 45.116 45.100 0.005 0.000 1.012 83 G HN 0.968 nan 8.290 nan 0.000 0.504 84 S N -2.989 112.701 115.700 -0.017 0.000 2.638 84 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 84 S C 0.749 175.335 174.600 -0.023 0.000 1.157 84 S CA 0.214 58.398 58.200 -0.026 0.000 0.826 84 S CB 1.369 64.542 63.200 -0.044 0.000 1.139 84 S HN 0.973 nan 8.310 nan 0.000 0.474 85 G N -0.521 108.263 108.800 -0.027 0.000 2.494 85 G HA2 0.260 4.220 3.960 -0.000 0.000 0.216 85 G HA3 0.260 4.220 3.960 -0.000 0.000 0.216 85 G C 0.010 174.890 174.900 -0.032 0.000 1.140 85 G CA 0.096 45.181 45.100 -0.024 0.000 0.801 85 G HN 0.718 nan 8.290 nan 0.000 0.536 86 E N 0.999 121.171 120.200 -0.047 0.000 2.316 86 E HA 0.229 4.579 4.350 -0.000 0.000 0.254 86 E C -2.714 173.836 176.600 -0.083 0.000 0.902 86 E CA -1.896 54.468 56.400 -0.060 0.000 0.801 86 E CB 2.950 32.610 29.700 -0.066 0.000 1.270 86 E HN 0.110 nan 8.360 nan 0.000 0.414 87 P HA -0.059 nan 4.420 nan 0.000 0.272 87 P C 0.291 177.509 177.300 -0.136 0.000 1.223 87 P CA 0.295 63.348 63.100 -0.078 0.000 0.784 87 P CB 1.532 33.211 31.700 -0.036 0.000 0.923 88 Q N -0.149 119.536 119.800 -0.190 0.000 2.281 88 Q HA -0.307 4.033 4.340 -0.000 0.000 0.148 88 Q C 1.063 176.658 176.000 -0.674 0.000 1.069 88 Q CA 2.273 57.856 55.803 -0.366 0.000 1.297 88 Q CB -1.296 27.361 28.738 -0.135 0.000 1.268 88 Q HN 0.603 nan 8.270 nan 0.000 0.952 89 E N 0.020 119.972 120.200 -0.413 0.000 2.230 89 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 89 E C -0.349 176.028 176.600 -0.372 0.000 0.987 89 E CA 0.868 57.061 56.400 -0.345 0.000 0.841 89 E CB 0.342 29.928 29.700 -0.190 0.000 0.783 89 E HN 0.285 nan 8.360 nan 0.000 0.481 90 D N 0.227 120.420 120.400 -0.346 0.000 2.462 90 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 90 D C -1.045 175.139 176.300 -0.193 0.000 1.122 90 D CA -0.261 53.603 54.000 -0.227 0.000 0.864 90 D CB 0.728 41.454 40.800 -0.123 0.000 1.098 90 D HN -0.022 nan 8.370 nan 0.000 0.541 91 F N 1.551 121.454 119.950 -0.078 0.000 2.445 91 F HA 0.081 4.608 4.527 -0.000 0.000 0.359 91 F C 1.546 177.240 175.800 -0.176 0.000 1.101 91 F CA -0.600 57.337 58.000 -0.105 0.000 1.177 91 F CB 1.258 40.210 39.000 -0.080 0.000 1.110 91 F HN 0.103 nan 8.300 nan 0.000 0.522 92 V N 2.564 122.467 119.914 -0.019 0.000 2.785 92 V HA 0.256 4.376 4.120 -0.000 0.000 0.226 92 V C 0.991 176.713 176.094 -0.619 0.000 1.127 92 V CA 0.466 62.548 62.300 -0.365 0.000 1.193 92 V CB -0.669 30.953 31.823 -0.336 0.000 0.926 92 V HN 0.738 nan 8.190 nan 0.000 0.507 93 A N -0.235 122.345 122.820 -0.399 0.000 2.274 93 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 93 A C -1.034 176.498 177.584 -0.087 0.000 1.191 93 A CA -0.080 51.831 52.037 -0.209 0.000 0.889 93 A CB 0.523 19.519 19.000 -0.007 0.000 1.294 93 A HN 0.575 nan 8.150 nan 0.000 0.506 94 D N -1.622 118.781 120.400 0.004 0.000 2.927 94 D HA 0.586 5.226 4.640 -0.000 0.000 0.219 94 D C -1.370 174.930 176.300 0.001 0.000 1.248 94 D CA -0.157 53.826 54.000 -0.029 0.000 0.861 94 D CB 1.623 42.407 40.800 -0.027 0.000 1.677 94 D HN 0.426 nan 8.370 nan 0.000 0.511 95 L N 1.266 122.474 121.223 -0.024 0.000 2.350 95 L HA 0.656 4.996 4.340 -0.000 0.000 0.260 95 L C 0.119 176.975 176.870 -0.022 0.000 1.015 95 L CA -0.661 54.172 54.840 -0.012 0.000 0.821 95 L CB 2.029 44.082 42.059 -0.009 0.000 1.370 95 L HN 0.542 nan 8.230 nan 0.000 0.416 96 S N 0.008 115.700 115.700 -0.014 0.000 2.677 96 S HA 0.431 4.901 4.470 -0.000 0.000 0.290 96 S C 0.745 175.337 174.600 -0.013 0.000 1.124 96 S CA -0.604 57.587 58.200 -0.016 0.000 1.017 96 S CB 1.359 64.553 63.200 -0.010 0.000 1.215 96 S HN 0.275 nan 8.310 nan 0.000 0.524 97 V N 1.075 120.982 119.914 -0.011 0.000 2.535 97 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 97 V C 1.881 177.972 176.094 -0.004 0.000 1.045 97 V CA 1.607 63.902 62.300 -0.008 0.000 1.058 97 V CB -0.857 30.962 31.823 -0.006 0.000 0.689 97 V HN 0.799 nan 8.190 nan 0.000 0.461 98 D N -0.220 120.178 120.400 -0.004 0.000 2.277 98 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 98 D C 2.127 178.425 176.300 -0.003 0.000 0.962 98 D CA 0.710 54.708 54.000 -0.002 0.000 0.865 98 D CB 0.135 40.934 40.800 -0.002 0.000 0.939 98 D HN 0.505 nan 8.370 nan 0.000 0.510 99 Q N 0.161 119.959 119.800 -0.004 0.000 2.378 99 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 99 Q C 2.028 178.025 176.000 -0.004 0.000 0.954 99 Q CA 0.386 56.187 55.803 -0.003 0.000 0.901 99 Q CB 0.606 29.343 28.738 -0.001 0.000 0.981 99 Q HN 0.114 nan 8.270 nan 0.000 0.483 100 V N 0.192 120.103 119.914 -0.004 0.000 3.174 100 V HA -0.076 4.044 4.120 -0.000 0.000 0.254 100 V C 1.532 177.624 176.094 -0.005 0.000 1.120 100 V CA 1.022 63.320 62.300 -0.004 0.000 1.114 100 V CB -0.035 31.787 31.823 -0.003 0.000 0.756 100 V HN 0.185 nan 8.190 nan 0.000 0.467 101 K N -0.027 120.371 120.400 -0.003 0.000 2.366 101 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 101 K C 2.057 178.653 176.600 -0.007 0.000 1.044 101 K CA 0.696 56.983 56.287 -0.001 0.000 0.973 101 K CB 0.033 32.535 32.500 0.004 0.000 0.767 101 K HN 0.524 nan 8.250 nan 0.000 0.475 102 Q N 0.168 119.961 119.800 -0.012 0.000 2.250 102 Q HA 0.068 4.408 4.340 -0.000 0.000 0.200 102 Q C 1.769 177.749 176.000 -0.033 0.000 0.941 102 Q CA 0.741 56.533 55.803 -0.018 0.000 0.872 102 Q CB 0.259 28.989 28.738 -0.013 0.000 0.965 102 Q HN 0.300 nan 8.270 nan 0.000 0.480 103 I N 0.206 120.758 120.570 -0.030 0.000 3.059 103 I HA -0.062 4.108 4.170 -0.000 0.000 0.270 103 I C 2.043 178.124 176.117 -0.059 0.000 1.238 103 I CA 0.400 61.676 61.300 -0.039 0.000 1.478 103 I CB -0.063 37.923 38.000 -0.023 0.000 1.097 103 I HN 0.069 nan 8.210 nan 0.000 0.455 104 A N 0.562 123.352 122.820 -0.050 0.000 2.072 104 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 104 A C 2.124 179.637 177.584 -0.119 0.000 1.156 104 A CA 0.857 52.862 52.037 -0.053 0.000 0.701 104 A CB -0.249 18.746 19.000 -0.008 0.000 0.816 104 A HN 0.375 nan 8.150 nan 0.000 0.458 105 E N -0.345 119.777 120.200 -0.129 0.000 2.112 105 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 105 E C 2.132 178.494 176.600 -0.397 0.000 0.979 105 E CA 0.935 57.221 56.400 -0.189 0.000 0.814 105 E CB -0.097 29.565 29.700 -0.062 0.000 0.762 105 E HN 0.706 nan 8.360 nan 0.000 0.460 106 Q N 0.807 120.452 119.800 -0.258 0.000 2.083 106 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 106 Q C 0.445 176.289 176.000 -0.260 0.000 0.969 106 Q CA 0.826 56.500 55.803 -0.215 0.000 0.838 106 Q CB 0.082 28.753 28.738 -0.111 0.000 0.900 106 Q HN -0.006 nan 8.270 nan 0.000 0.436 107 K N 1.196 121.446 120.400 -0.251 0.000 2.150 107 K HA 0.097 4.417 4.320 -0.000 0.000 0.261 107 K C -0.101 176.407 176.600 -0.153 0.000 1.127 107 K CA -0.152 56.039 56.287 -0.160 0.000 0.989 107 K CB 0.503 32.955 32.500 -0.081 0.000 1.475 107 K HN 0.205 nan 8.250 nan 0.000 0.391 108 H N 1.056 120.112 119.070 -0.023 0.000 2.460 108 H HA 0.028 4.584 4.556 -0.000 0.000 0.297 108 H C -0.821 174.480 175.328 -0.045 0.000 1.023 108 H CA 0.322 56.349 56.048 -0.034 0.000 1.321 108 H CB -0.377 29.367 29.762 -0.029 0.000 1.455 108 H HN 0.476 nan 8.280 nan 0.000 0.539 109 P HA 0.046 nan 4.420 nan 0.000 0.239 109 P C 0.233 177.536 177.300 0.004 0.000 1.188 109 P CA 0.804 63.919 63.100 0.025 0.000 0.794 109 P CB 0.530 32.242 31.700 0.019 0.000 0.937 110 D N 0.305 120.707 120.400 0.004 0.000 2.123 110 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 110 D C 0.872 177.167 176.300 -0.008 0.000 0.976 110 D CA 0.867 54.864 54.000 -0.005 0.000 0.831 110 D CB -0.256 40.538 40.800 -0.010 0.000 0.974 110 D HN 0.189 nan 8.370 nan 0.000 0.469 111 L N 0.850 122.071 121.223 -0.004 0.000 2.357 111 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 111 L C 0.823 177.671 176.870 -0.037 0.000 1.080 111 L CA -0.449 54.386 54.840 -0.008 0.000 0.803 111 L CB 1.607 43.670 42.059 0.007 0.000 1.174 111 L HN -0.053 nan 8.230 nan 0.000 0.443 112 L N 0.989 122.184 121.223 -0.046 0.000 2.592 112 L HA 0.075 4.415 4.340 -0.000 0.000 0.227 112 L C 0.959 177.732 176.870 -0.163 0.000 1.127 112 L CA -0.059 54.721 54.840 -0.100 0.000 0.884 112 L CB -0.072 41.959 42.059 -0.046 0.000 1.065 112 L HN 0.707 nan 8.230 nan 0.000 0.457 113 S N -1.679 113.975 115.700 -0.078 0.000 2.576 113 S HA 0.133 4.603 4.470 -0.000 0.000 0.276 113 S C 0.526 175.064 174.600 -0.102 0.000 1.339 113 S CA -0.447 57.747 58.200 -0.010 0.000 1.039 113 S CB 0.642 63.873 63.200 0.052 0.000 0.902 113 S HN 0.088 nan 8.310 nan 0.000 0.516 114 Y N 0.992 121.299 120.300 0.012 0.000 2.262 114 Y HA 0.178 4.728 4.550 -0.000 0.000 0.295 114 Y C 0.995 176.895 175.900 -0.001 0.000 1.121 114 Y CA 0.390 58.489 58.100 -0.001 0.000 1.144 114 Y CB -0.333 38.125 38.460 -0.004 0.000 1.043 114 Y HN 0.587 nan 8.280 nan 0.000 0.528 115 D N -0.786 119.721 120.400 0.178 0.000 2.340 115 D HA 0.223 4.863 4.640 -0.000 0.000 0.251 115 D C 0.781 177.131 176.300 0.084 0.000 1.080 115 D CA -0.193 53.869 54.000 0.103 0.000 0.971 115 D CB 1.049 41.899 40.800 0.083 0.000 1.137 115 D HN -0.060 nan 8.370 nan 0.000 0.475 116 L N 0.251 121.517 121.223 0.071 0.000 2.418 116 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 116 L C 1.884 178.787 176.870 0.056 0.000 1.125 116 L CA 0.667 55.552 54.840 0.075 0.000 0.835 116 L CB -0.327 41.775 42.059 0.073 0.000 0.953 116 L HN 0.421 nan 8.230 nan 0.000 0.454 117 T N -0.784 113.799 114.554 0.049 0.000 2.812 117 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 117 T C 1.688 176.412 174.700 0.039 0.000 1.042 117 T CA 1.069 63.192 62.100 0.038 0.000 1.140 117 T CB -0.133 68.755 68.868 0.033 0.000 0.870 117 T HN 0.298 nan 8.240 nan 0.000 0.445 118 N N 1.231 119.961 118.700 0.049 0.000 2.409 118 N HA 0.116 4.856 4.740 -0.000 0.000 0.179 118 N C 1.995 177.532 175.510 0.045 0.000 1.032 118 N CA 0.737 53.817 53.050 0.050 0.000 0.898 118 N CB -0.125 38.402 38.487 0.067 0.000 0.971 118 N HN 0.382 nan 8.380 nan 0.000 0.441 119 A N 0.897 123.746 122.820 0.049 0.000 2.014 119 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 119 A C 2.288 179.887 177.584 0.025 0.000 1.163 119 A CA 1.368 53.429 52.037 0.041 0.000 0.652 119 A CB -0.255 18.781 19.000 0.059 0.000 0.808 119 A HN 0.277 nan 8.150 nan 0.000 0.449 120 A N 0.052 122.887 122.820 0.025 0.000 1.970 120 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 120 A C 2.004 179.597 177.584 0.015 0.000 1.170 120 A CA 1.361 53.407 52.037 0.016 0.000 0.645 120 A CB -0.285 18.725 19.000 0.016 0.000 0.816 120 A HN 0.501 nan 8.150 nan 0.000 0.447 121 K N 0.059 120.471 120.400 0.019 0.000 2.211 121 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 121 K C 1.666 178.276 176.600 0.017 0.000 1.050 121 K CA 1.437 57.735 56.287 0.018 0.000 0.945 121 K CB -0.095 32.419 32.500 0.022 0.000 0.732 121 K HN 0.611 nan 8.250 nan 0.000 0.451 122 E N 0.373 120.583 120.200 0.017 0.000 2.158 122 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 122 E C 1.904 178.510 176.600 0.010 0.000 0.982 122 E CA 0.815 57.223 56.400 0.014 0.000 0.823 122 E CB 0.178 29.886 29.700 0.014 0.000 0.766 122 E HN 0.047 nan 8.360 nan 0.000 0.468 123 V N 0.873 120.791 119.914 0.008 0.000 2.548 123 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 123 V C 2.217 178.315 176.094 0.008 0.000 1.055 123 V CA 0.998 63.301 62.300 0.005 0.000 1.065 123 V CB -0.119 31.704 31.823 0.000 0.000 0.681 123 V HN 0.110 nan 8.190 nan 0.000 0.462 124 V N 1.259 121.179 119.914 0.010 0.000 2.809 124 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 124 V C 2.392 178.496 176.094 0.016 0.000 1.080 124 V CA 1.681 63.988 62.300 0.012 0.000 1.102 124 V CB -1.067 30.763 31.823 0.012 0.000 0.705 124 V HN 0.607 nan 8.190 nan 0.000 0.475 125 G N -0.519 108.290 108.800 0.015 0.000 2.882 125 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.206 125 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.206 125 G C 1.206 176.115 174.900 0.015 0.000 1.155 125 G CA 1.152 46.261 45.100 0.015 0.000 0.800 125 G HN 0.517 nan 8.290 nan 0.000 0.524 126 T N -1.421 113.142 114.554 0.015 0.000 3.010 126 T HA 0.001 4.351 4.350 -0.000 0.000 0.252 126 T C 2.267 176.979 174.700 0.020 0.000 0.963 126 T CA 0.280 62.389 62.100 0.015 0.000 0.952 126 T CB -0.014 68.861 68.868 0.012 0.000 1.182 126 T HN 0.273 nan 8.240 nan 0.000 0.495 127 C N 2.451 121.763 119.300 0.021 0.000 2.455 127 C HA -0.063 4.397 4.460 -0.000 0.000 0.281 127 C C 2.902 177.918 174.990 0.044 0.000 1.237 127 C CA 1.366 60.399 59.018 0.025 0.000 1.726 127 C CB -1.236 26.514 27.740 0.016 0.000 2.068 127 C HN 0.571 nan 8.230 nan 0.000 0.466 128 T N 0.957 115.542 114.554 0.052 0.000 3.007 128 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 128 T C 1.229 175.976 174.700 0.079 0.000 1.107 128 T CA 1.329 63.484 62.100 0.091 0.000 1.118 128 T CB -0.364 68.553 68.868 0.082 0.000 0.889 128 T HN 0.698 nan 8.240 nan 0.000 0.506 129 S N -0.011 115.716 115.700 0.045 0.000 2.519 129 S HA 0.542 5.012 4.470 -0.000 0.000 0.245 129 S C 0.698 175.310 174.600 0.020 0.000 1.152 129 S CA -0.539 57.675 58.200 0.025 0.000 1.175 129 S CB -0.184 63.025 63.200 0.016 0.000 0.829 129 S HN 0.376 nan 8.310 nan 0.000 0.472 130 L N -0.821 120.421 121.223 0.032 0.000 2.481 130 L HA 0.440 4.780 4.340 -0.000 0.000 0.253 130 L C 1.216 178.104 176.870 0.029 0.000 1.071 130 L CA 0.425 55.278 54.840 0.022 0.000 1.189 130 L CB 0.637 42.709 42.059 0.023 0.000 2.356 130 L HN 0.561 nan 8.230 nan 0.000 0.545 131 G N 0.654 109.506 108.800 0.088 0.000 2.215 131 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.187 131 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.187 131 G C -0.400 174.619 174.900 0.200 0.000 1.039 131 G CA -0.166 45.045 45.100 0.186 0.000 0.771 131 G HN -0.017 nan 8.290 nan 0.000 0.507 132 V N 2.285 122.261 119.914 0.103 0.000 2.364 132 V HA 0.560 4.680 4.120 -0.000 0.000 0.272 132 V C 0.651 176.694 176.094 -0.085 0.000 1.036 132 V CA -0.103 62.193 62.300 -0.006 0.000 0.880 132 V CB 1.054 32.877 31.823 -0.001 0.000 0.991 132 V HN 0.308 nan 8.190 nan 0.000 0.460 133 T N 6.338 120.724 114.554 -0.280 0.000 2.882 133 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 133 T C -0.068 174.501 174.700 -0.218 0.000 0.992 133 T CA -0.188 61.656 62.100 -0.426 0.000 1.076 133 T CB 1.208 69.597 68.868 -0.797 0.000 0.961 133 T HN 0.393 nan 8.240 nan 0.000 0.490 134 I N 3.082 123.555 120.570 -0.161 0.000 2.354 134 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 134 I C 0.305 176.366 176.117 -0.093 0.000 0.989 134 I CA -0.781 60.463 61.300 -0.094 0.000 1.188 134 I CB 1.339 39.306 38.000 -0.054 0.000 1.342 134 I HN 0.735 nan 8.210 nan 0.000 0.457 135 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 56.365 56.400 -0.059 0.000 0.976 135 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440