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 3ccr_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 0.000 174.901 174.900 0.002 0.000 0.000 66 G CA 0.000 45.103 45.100 0.005 0.000 0.000 67 V N 3.752 123.667 119.914 0.001 0.000 2.655 67 V HA 0.280 4.400 4.120 -0.000 0.000 0.300 67 V C -0.628 175.462 176.094 -0.006 0.000 1.044 67 V CA -0.832 61.465 62.300 -0.005 0.000 1.095 67 V CB 0.788 32.602 31.823 -0.014 0.000 0.952 67 V HN 0.678 nan 8.190 nan 0.000 0.485 68 P HA 0.218 nan 4.420 nan 0.000 0.272 68 P C -2.533 174.764 177.300 -0.004 0.000 1.254 68 P CA -1.042 62.056 63.100 -0.003 0.000 0.795 68 P CB -0.381 31.317 31.700 -0.002 0.000 1.022 69 P HA 0.017 nan 4.420 nan 0.000 0.271 69 P C 0.735 178.035 177.300 -0.000 0.000 1.233 69 P CA 0.091 63.191 63.100 0.000 0.000 0.789 69 P CB 0.179 31.881 31.700 0.003 0.000 0.951 70 T N 0.674 115.229 114.554 0.001 0.000 2.857 70 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 70 T C 1.894 176.600 174.700 0.010 0.000 1.048 70 T CA 1.624 63.726 62.100 0.002 0.000 1.139 70 T CB -0.711 68.159 68.868 0.002 0.000 0.874 70 T HN 0.514 nan 8.240 nan 0.000 0.455 71 A N 1.441 124.268 122.820 0.012 0.000 2.131 71 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 71 A C 2.112 179.709 177.584 0.021 0.000 1.158 71 A CA 1.467 53.515 52.037 0.018 0.000 0.665 71 A CB -0.396 18.613 19.000 0.016 0.000 0.795 71 A HN 0.586 nan 8.150 nan 0.000 0.460 72 E N -0.513 119.696 120.200 0.015 0.000 2.057 72 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 72 E C 1.527 178.137 176.600 0.016 0.000 0.969 72 E CA 0.345 56.755 56.400 0.015 0.000 0.812 72 E CB -0.227 29.479 29.700 0.009 0.000 0.777 72 E HN 0.539 nan 8.360 nan 0.000 0.455 73 L N 1.438 122.667 121.223 0.010 0.000 2.651 73 L HA -0.118 4.222 4.340 -0.000 0.000 0.236 73 L C 1.948 178.827 176.870 0.015 0.000 1.173 73 L CA 0.478 55.323 54.840 0.007 0.000 0.843 73 L CB -0.200 41.858 42.059 -0.002 0.000 0.964 73 L HN 0.207 nan 8.230 nan 0.000 0.454 74 I N -0.982 119.604 120.570 0.027 0.000 2.867 74 I HA -0.158 4.012 4.170 -0.000 0.000 0.265 74 I C 2.118 178.272 176.117 0.062 0.000 1.162 74 I CA 0.601 61.927 61.300 0.043 0.000 1.471 74 I CB -0.001 38.028 38.000 0.047 0.000 1.123 74 I HN 0.160 nan 8.210 nan 0.000 0.440 75 K N 0.796 121.229 120.400 0.055 0.000 2.211 75 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 75 K C 1.304 177.919 176.600 0.026 0.000 1.050 75 K CA 0.996 57.319 56.287 0.060 0.000 0.945 75 K CB -0.079 32.449 32.500 0.047 0.000 0.732 75 K HN 0.314 nan 8.250 nan 0.000 0.451 76 D N 1.517 121.925 120.400 0.013 0.000 2.087 76 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 76 D C 1.773 178.063 176.300 -0.016 0.000 0.976 76 D CA 1.274 55.270 54.000 -0.007 0.000 0.865 76 D CB -0.194 40.603 40.800 -0.005 0.000 1.005 76 D HN 0.218 nan 8.370 nan 0.000 0.449 77 E N 0.709 120.907 120.200 -0.004 0.000 2.204 77 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 77 E C 1.900 178.501 176.600 0.001 0.000 0.990 77 E CA 0.824 57.221 56.400 -0.005 0.000 0.821 77 E CB -0.009 29.693 29.700 0.003 0.000 0.750 77 E HN 0.191 nan 8.360 nan 0.000 0.477 78 A N 0.329 123.170 122.820 0.036 0.000 1.970 78 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 78 A C 1.967 179.512 177.584 -0.065 0.000 1.170 78 A CA 0.993 53.095 52.037 0.108 0.000 0.645 78 A CB -0.374 18.773 19.000 0.244 0.000 0.816 78 A HN 0.339 nan 8.150 nan 0.000 0.447 79 G N -2.358 106.349 108.800 -0.155 0.000 2.147 79 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 79 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 79 G C -0.110 174.431 174.900 -0.598 0.000 1.005 79 G CA 0.309 45.183 45.100 -0.376 0.000 0.713 79 G HN 0.462 nan 8.290 nan 0.000 0.515 80 F N 0.006 119.961 119.950 0.007 0.000 2.499 80 F HA 0.571 5.098 4.527 -0.000 0.000 0.333 80 F C 0.976 176.782 175.800 0.010 0.000 1.138 80 F CA -1.060 56.947 58.000 0.011 0.000 0.945 80 F CB 1.696 40.706 39.000 0.017 0.000 1.181 80 F HN 0.014 nan 8.300 nan 0.000 0.435 81 E N 0.702 121.000 120.200 0.162 0.000 2.013 81 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 81 E C 0.437 177.093 176.600 0.094 0.000 0.973 81 E CA 0.707 57.165 56.400 0.097 0.000 0.842 81 E CB -0.377 29.358 29.700 0.059 0.000 0.801 81 E HN 0.447 nan 8.360 nan 0.000 0.476 82 T N 0.886 115.489 114.554 0.082 0.000 2.903 82 T HA 0.243 4.593 4.350 -0.000 0.000 0.314 82 T C 0.976 175.709 174.700 0.056 0.000 1.078 82 T CA 0.045 62.180 62.100 0.058 0.000 1.114 82 T CB 0.972 69.868 68.868 0.045 0.000 0.987 82 T HN 0.349 nan 8.240 nan 0.000 0.548 83 G N 1.424 110.244 108.800 0.033 0.000 2.713 83 G HA2 0.376 4.336 3.960 -0.000 0.000 0.170 83 G HA3 0.376 4.336 3.960 -0.000 0.000 0.170 83 G C 0.132 175.030 174.900 -0.003 0.000 1.724 83 G CA 0.512 45.622 45.100 0.017 0.000 0.892 83 G HN 1.067 nan 8.290 nan 0.000 0.376 84 S N -3.383 112.309 115.700 -0.014 0.000 2.588 84 S HA 0.521 4.991 4.470 -0.000 0.000 0.269 84 S C 0.919 175.500 174.600 -0.030 0.000 1.157 84 S CA 0.346 58.529 58.200 -0.030 0.000 0.824 84 S CB 1.208 64.377 63.200 -0.052 0.000 1.126 84 S HN 1.058 nan 8.310 nan 0.000 0.464 85 G N -0.211 108.569 108.800 -0.033 0.000 2.470 85 G HA2 0.153 4.113 3.960 -0.000 0.000 0.220 85 G HA3 0.153 4.113 3.960 -0.000 0.000 0.220 85 G C 0.127 175.002 174.900 -0.042 0.000 1.121 85 G CA 0.591 45.672 45.100 -0.031 0.000 0.766 85 G HN 0.762 nan 8.290 nan 0.000 0.553 86 E N 0.201 120.366 120.200 -0.059 0.000 2.313 86 E HA 0.206 4.556 4.350 -0.000 0.000 0.280 86 E C -2.855 173.685 176.600 -0.100 0.000 0.898 86 E CA -1.827 54.528 56.400 -0.075 0.000 0.803 86 E CB 3.114 32.762 29.700 -0.088 0.000 1.286 86 E HN 0.026 nan 8.360 nan 0.000 0.401 87 P HA -0.062 nan 4.420 nan 0.000 0.275 87 P C 0.283 177.491 177.300 -0.154 0.000 1.227 87 P CA 0.452 63.501 63.100 -0.086 0.000 0.781 87 P CB 1.840 33.514 31.700 -0.043 0.000 0.906 88 Q N 0.701 120.372 119.800 -0.215 0.000 2.905 88 Q HA -0.303 4.037 4.340 -0.000 0.000 0.188 88 Q C 1.105 176.586 176.000 -0.865 0.000 2.676 88 Q CA 2.205 57.750 55.803 -0.430 0.000 0.553 88 Q CB -1.545 27.082 28.738 -0.185 0.000 0.513 88 Q HN 0.591 nan 8.270 nan 0.000 0.638 89 E N 0.071 119.978 120.200 -0.489 0.000 2.158 89 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 89 E C -0.334 176.016 176.600 -0.416 0.000 0.982 89 E CA 0.914 57.064 56.400 -0.418 0.000 0.823 89 E CB 0.184 29.753 29.700 -0.220 0.000 0.766 89 E HN 0.301 nan 8.360 nan 0.000 0.468 90 D N 0.494 120.690 120.400 -0.341 0.000 2.493 90 D HA 0.150 4.790 4.640 -0.000 0.000 0.235 90 D C -0.991 175.213 176.300 -0.160 0.000 1.117 90 D CA -0.132 53.746 54.000 -0.204 0.000 0.930 90 D CB -0.160 40.568 40.800 -0.120 0.000 1.010 90 D HN 0.001 nan 8.370 nan 0.000 0.514 91 F N 1.408 121.312 119.950 -0.076 0.000 2.466 91 F HA 0.013 4.540 4.527 -0.000 0.000 0.363 91 F C 1.587 177.292 175.800 -0.158 0.000 1.109 91 F CA -0.546 57.395 58.000 -0.100 0.000 1.161 91 F CB 0.852 39.808 39.000 -0.073 0.000 1.117 91 F HN 0.076 nan 8.300 nan 0.000 0.539 92 V N 3.066 122.962 119.914 -0.029 0.000 2.602 92 V HA 0.147 4.267 4.120 -0.000 0.000 0.235 92 V C 1.223 176.945 176.094 -0.620 0.000 1.087 92 V CA 0.672 62.764 62.300 -0.346 0.000 1.117 92 V CB -0.616 30.945 31.823 -0.436 0.000 0.820 92 V HN 0.715 nan 8.190 nan 0.000 0.490 93 A N -0.232 122.267 122.820 -0.534 0.000 2.250 93 A HA 0.513 4.833 4.320 -0.000 0.000 0.283 93 A C -0.375 177.163 177.584 -0.078 0.000 1.206 93 A CA 0.063 51.917 52.037 -0.305 0.000 0.840 93 A CB 0.350 19.362 19.000 0.021 0.000 1.220 93 A HN 0.487 nan 8.150 nan 0.000 0.505 94 D N -0.860 119.567 120.400 0.045 0.000 2.795 94 D HA 0.422 5.062 4.640 -0.000 0.000 0.206 94 D C -1.758 174.559 176.300 0.028 0.000 1.278 94 D CA -0.179 53.816 54.000 -0.008 0.000 0.839 94 D CB 0.920 41.706 40.800 -0.023 0.000 1.700 94 D HN 0.430 nan 8.370 nan 0.000 0.549 95 L N 1.559 122.779 121.223 -0.005 0.000 2.354 95 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 95 L C 1.052 177.914 176.870 -0.014 0.000 1.008 95 L CA -0.775 54.067 54.840 0.004 0.000 0.819 95 L CB 1.972 44.036 42.059 0.009 0.000 1.339 95 L HN 0.406 nan 8.230 nan 0.000 0.420 96 S N 0.332 116.027 115.700 -0.008 0.000 2.623 96 S HA 0.407 4.877 4.470 -0.000 0.000 0.278 96 S C 0.997 175.590 174.600 -0.012 0.000 1.148 96 S CA -0.627 57.565 58.200 -0.012 0.000 1.028 96 S CB 1.169 64.364 63.200 -0.008 0.000 1.145 96 S HN 0.289 nan 8.310 nan 0.000 0.523 97 V N 1.376 121.283 119.914 -0.011 0.000 2.244 97 V HA -0.121 3.999 4.120 -0.000 0.000 0.244 97 V C 2.110 178.201 176.094 -0.005 0.000 1.042 97 V CA 2.060 64.355 62.300 -0.008 0.000 1.006 97 V CB -0.978 30.841 31.823 -0.007 0.000 0.641 97 V HN 0.824 nan 8.190 nan 0.000 0.446 98 D N -0.224 120.173 120.400 -0.004 0.000 2.378 98 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 98 D C 1.771 178.069 176.300 -0.003 0.000 0.980 98 D CA 0.681 54.679 54.000 -0.003 0.000 0.907 98 D CB -0.047 40.752 40.800 -0.002 0.000 0.899 98 D HN 0.569 nan 8.370 nan 0.000 0.527 99 Q N 0.045 119.843 119.800 -0.003 0.000 2.282 99 Q HA 0.071 4.411 4.340 -0.000 0.000 0.205 99 Q C 1.033 177.032 176.000 -0.003 0.000 0.915 99 Q CA -0.046 55.756 55.803 -0.002 0.000 0.949 99 Q CB 0.879 29.618 28.738 0.001 0.000 1.035 99 Q HN 0.117 nan 8.270 nan 0.000 0.484 100 V N -1.673 118.238 119.914 -0.005 0.000 3.221 100 V HA -0.029 4.091 4.120 -0.000 0.000 0.254 100 V C 1.359 177.447 176.094 -0.010 0.000 1.586 100 V CA 0.026 62.322 62.300 -0.007 0.000 1.074 100 V CB 0.378 32.197 31.823 -0.006 0.000 0.912 100 V HN 0.093 nan 8.190 nan 0.000 0.426 101 K N 0.537 120.933 120.400 -0.007 0.000 2.442 101 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 101 K C 1.879 178.473 176.600 -0.010 0.000 1.042 101 K CA 0.999 57.283 56.287 -0.005 0.000 0.958 101 K CB 0.093 32.593 32.500 -0.000 0.000 0.766 101 K HN 0.544 nan 8.250 nan 0.000 0.474 102 Q N 0.020 119.812 119.800 -0.013 0.000 2.297 102 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 102 Q C 1.858 177.838 176.000 -0.033 0.000 0.931 102 Q CA 0.536 56.328 55.803 -0.017 0.000 0.885 102 Q CB 0.305 29.035 28.738 -0.012 0.000 0.991 102 Q HN 0.301 nan 8.270 nan 0.000 0.498 103 I N 0.706 121.256 120.570 -0.034 0.000 3.001 103 I HA -0.120 4.050 4.170 -0.000 0.000 0.268 103 I C 1.962 178.032 176.117 -0.079 0.000 1.267 103 I CA 0.423 61.695 61.300 -0.048 0.000 1.472 103 I CB -0.120 37.861 38.000 -0.031 0.000 1.089 103 I HN 0.077 nan 8.210 nan 0.000 0.468 104 A N 0.435 123.213 122.820 -0.071 0.000 2.132 104 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 104 A C 2.071 179.559 177.584 -0.160 0.000 1.154 104 A CA 0.591 52.574 52.037 -0.091 0.000 0.753 104 A CB -0.187 18.792 19.000 -0.034 0.000 0.826 104 A HN 0.387 nan 8.150 nan 0.000 0.469 105 E N -0.302 119.825 120.200 -0.122 0.000 2.230 105 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 105 E C 1.912 178.381 176.600 -0.217 0.000 0.987 105 E CA 0.669 57.011 56.400 -0.097 0.000 0.841 105 E CB -0.019 29.674 29.700 -0.012 0.000 0.783 105 E HN 0.723 nan 8.360 nan 0.000 0.481 106 Q N 1.276 120.951 119.800 -0.207 0.000 1.879 106 Q HA 0.023 4.363 4.340 -0.000 0.000 0.214 106 Q C 0.441 176.280 176.000 -0.268 0.000 0.973 106 Q CA 0.605 56.305 55.803 -0.171 0.000 0.856 106 Q CB -0.114 28.570 28.738 -0.091 0.000 0.907 106 Q HN -0.031 nan 8.270 nan 0.000 0.436 107 K N 2.002 122.270 120.400 -0.220 0.000 2.160 107 K HA -0.050 4.270 4.320 -0.000 0.000 0.263 107 K C 0.351 176.815 176.600 -0.225 0.000 1.120 107 K CA 0.006 56.194 56.287 -0.165 0.000 1.115 107 K CB 0.161 32.604 32.500 -0.096 0.000 0.971 107 K HN 0.342 nan 8.250 nan 0.000 0.400 108 H N 1.901 120.961 119.070 -0.017 0.000 2.393 108 H HA 0.012 4.568 4.556 -0.000 0.000 0.307 108 H C -0.838 174.469 175.328 -0.036 0.000 1.038 108 H CA 0.471 56.503 56.048 -0.026 0.000 1.351 108 H CB -0.580 29.166 29.762 -0.027 0.000 1.464 108 H HN 0.474 nan 8.280 nan 0.000 0.575 109 P HA -0.024 nan 4.420 nan 0.000 0.229 109 P C 0.278 177.586 177.300 0.013 0.000 1.160 109 P CA 1.021 64.141 63.100 0.034 0.000 0.777 109 P CB 0.314 32.029 31.700 0.026 0.000 0.814 110 D N 0.262 120.669 120.400 0.011 0.000 2.123 110 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 110 D C 0.963 177.263 176.300 -0.001 0.000 0.976 110 D CA 0.882 54.882 54.000 -0.001 0.000 0.831 110 D CB -0.354 40.440 40.800 -0.010 0.000 0.974 110 D HN 0.214 nan 8.370 nan 0.000 0.469 111 L N 0.952 122.175 121.223 0.000 0.000 2.334 111 L HA 0.309 4.649 4.340 -0.000 0.000 0.277 111 L C 1.024 177.892 176.870 -0.004 0.000 1.075 111 L CA -0.465 54.377 54.840 0.004 0.000 0.804 111 L CB 1.696 43.758 42.059 0.005 0.000 1.174 111 L HN -0.078 nan 8.230 nan 0.000 0.438 112 L N 0.725 121.949 121.223 0.002 0.000 2.509 112 L HA 0.043 4.383 4.340 -0.000 0.000 0.222 112 L C 1.227 178.087 176.870 -0.017 0.000 1.123 112 L CA -0.034 54.797 54.840 -0.016 0.000 0.856 112 L CB -0.245 41.830 42.059 0.027 0.000 0.985 112 L HN 0.731 nan 8.230 nan 0.000 0.456 113 S N -1.163 114.566 115.700 0.047 0.000 2.566 113 S HA 0.021 4.491 4.470 -0.000 0.000 0.280 113 S C 0.522 175.169 174.600 0.079 0.000 1.343 113 S CA -0.258 58.024 58.200 0.138 0.000 1.036 113 S CB 0.443 63.710 63.200 0.111 0.000 0.866 113 S HN 0.073 nan 8.310 nan 0.000 0.526 114 Y N 0.368 120.683 120.300 0.026 0.000 2.239 114 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 114 Y C 1.203 177.119 175.900 0.027 0.000 1.126 114 Y CA 0.160 58.274 58.100 0.023 0.000 1.128 114 Y CB -0.517 37.952 38.460 0.013 0.000 1.066 114 Y HN 0.523 nan 8.280 nan 0.000 0.516 115 D N -0.072 120.451 120.400 0.205 0.000 2.344 115 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 115 D C 1.241 177.599 176.300 0.097 0.000 1.134 115 D CA 0.075 54.146 54.000 0.118 0.000 0.930 115 D CB 1.152 42.004 40.800 0.086 0.000 1.175 115 D HN 0.012 nan 8.370 nan 0.000 0.437 116 L N 0.687 121.958 121.223 0.080 0.000 2.291 116 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 116 L C 2.186 179.087 176.870 0.052 0.000 1.120 116 L CA 0.779 55.663 54.840 0.074 0.000 0.799 116 L CB -0.425 41.678 42.059 0.072 0.000 0.925 116 L HN 0.387 nan 8.230 nan 0.000 0.446 117 T N -0.282 114.300 114.554 0.047 0.000 2.684 117 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 117 T C 1.639 176.359 174.700 0.034 0.000 1.036 117 T CA 1.593 63.714 62.100 0.035 0.000 1.148 117 T CB -0.291 68.596 68.868 0.032 0.000 0.863 117 T HN 0.391 nan 8.240 nan 0.000 0.436 118 N N 1.291 120.018 118.700 0.046 0.000 2.459 118 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 118 N C 2.099 177.632 175.510 0.039 0.000 1.046 118 N CA 0.827 53.904 53.050 0.045 0.000 0.904 118 N CB -0.197 38.328 38.487 0.063 0.000 0.964 118 N HN 0.409 nan 8.380 nan 0.000 0.444 119 A N 1.394 124.237 122.820 0.038 0.000 1.933 119 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 119 A C 2.410 179.997 177.584 0.005 0.000 1.175 119 A CA 1.632 53.681 52.037 0.021 0.000 0.628 119 A CB -0.483 18.527 19.000 0.016 0.000 0.814 119 A HN 0.309 nan 8.150 nan 0.000 0.444 120 A N 0.013 122.837 122.820 0.008 0.000 1.929 120 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 120 A C 2.042 179.629 177.584 0.006 0.000 1.176 120 A CA 1.565 53.603 52.037 0.002 0.000 0.628 120 A CB -0.380 18.622 19.000 0.004 0.000 0.816 120 A HN 0.556 nan 8.150 nan 0.000 0.444 121 K N 0.163 120.570 120.400 0.012 0.000 2.044 121 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 121 K C 1.874 178.482 176.600 0.013 0.000 1.049 121 K CA 1.822 58.117 56.287 0.013 0.000 0.927 121 K CB -0.290 32.221 32.500 0.018 0.000 0.713 121 K HN 0.637 nan 8.250 nan 0.000 0.443 122 E N 0.659 120.867 120.200 0.014 0.000 2.077 122 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 122 E C 2.135 178.740 176.600 0.008 0.000 0.989 122 E CA 1.375 57.782 56.400 0.012 0.000 0.800 122 E CB -0.150 29.557 29.700 0.012 0.000 0.746 122 E HN 0.065 nan 8.360 nan 0.000 0.452 123 V N 1.219 121.135 119.914 0.003 0.000 2.343 123 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 123 V C 2.386 178.484 176.094 0.008 0.000 1.051 123 V CA 1.416 63.717 62.300 0.001 0.000 1.036 123 V CB -0.472 31.348 31.823 -0.005 0.000 0.654 123 V HN 0.134 nan 8.190 nan 0.000 0.451 124 V N 1.081 121.000 119.914 0.008 0.000 2.594 124 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 124 V C 2.320 178.425 176.094 0.018 0.000 1.069 124 V CA 1.769 64.075 62.300 0.011 0.000 1.082 124 V CB -1.330 30.498 31.823 0.009 0.000 0.680 124 V HN 0.628 nan 8.190 nan 0.000 0.469 125 G N -0.622 108.188 108.800 0.017 0.000 3.135 125 G HA2 0.047 4.007 3.960 -0.000 0.000 0.208 125 G HA3 0.047 4.007 3.960 -0.000 0.000 0.208 125 G C 0.995 175.908 174.900 0.021 0.000 1.212 125 G CA 1.112 46.224 45.100 0.020 0.000 0.928 125 G HN 0.529 nan 8.290 nan 0.000 0.500 126 T N -1.637 112.931 114.554 0.024 0.000 3.098 126 T HA -0.027 4.323 4.350 -0.000 0.000 0.256 126 T C 2.284 177.005 174.700 0.036 0.000 0.921 126 T CA 0.404 62.520 62.100 0.025 0.000 0.916 126 T CB -0.057 68.823 68.868 0.020 0.000 1.246 126 T HN 0.325 nan 8.240 nan 0.000 0.511 127 C N 2.443 121.765 119.300 0.037 0.000 2.440 127 C HA -0.079 4.381 4.460 -0.000 0.000 0.282 127 C C 2.906 177.947 174.990 0.084 0.000 1.223 127 C CA 1.439 60.485 59.018 0.046 0.000 1.744 127 C CB -1.451 26.305 27.740 0.026 0.000 2.061 127 C HN 0.554 nan 8.230 nan 0.000 0.456 128 T N 1.637 116.251 114.554 0.099 0.000 2.822 128 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 128 T C 1.400 176.204 174.700 0.174 0.000 1.064 128 T CA 1.714 63.934 62.100 0.201 0.000 1.131 128 T CB -0.507 68.461 68.868 0.166 0.000 0.858 128 T HN 0.740 nan 8.240 nan 0.000 0.483 129 S N 0.359 116.111 115.700 0.087 0.000 2.767 129 S HA 0.424 4.894 4.470 -0.000 0.000 0.253 129 S C 0.900 175.519 174.600 0.031 0.000 1.082 129 S CA -0.267 57.958 58.200 0.042 0.000 1.148 129 S CB -0.494 62.721 63.200 0.026 0.000 0.808 129 S HN 0.446 nan 8.310 nan 0.000 0.466 130 L N -1.184 120.072 121.223 0.055 0.000 3.174 130 L HA 0.406 4.746 4.340 -0.000 0.000 0.313 130 L C 1.124 178.023 176.870 0.049 0.000 1.021 130 L CA 0.160 55.022 54.840 0.038 0.000 1.269 130 L CB 0.225 42.310 42.059 0.045 0.000 2.173 130 L HN 0.500 nan 8.230 nan 0.000 0.591 131 G N 1.416 110.315 108.800 0.165 0.000 2.247 131 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.111 131 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.111 131 G C -0.423 174.649 174.900 0.287 0.000 1.045 131 G CA -0.220 45.079 45.100 0.332 0.000 0.715 131 G HN -0.012 nan 8.290 nan 0.000 0.485 132 V N 2.032 122.062 119.914 0.193 0.000 2.235 132 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 132 V C 1.016 177.027 176.094 -0.137 0.000 1.055 132 V CA -0.111 62.194 62.300 0.009 0.000 0.844 132 V CB 0.518 32.359 31.823 0.030 0.000 1.097 132 V HN 0.402 nan 8.190 nan 0.000 0.453 133 T N 4.562 118.878 114.554 -0.396 0.000 2.748 133 T HA 0.515 4.865 4.350 -0.000 0.000 0.304 133 T C 0.028 174.581 174.700 -0.246 0.000 1.041 133 T CA 0.318 62.093 62.100 -0.541 0.000 1.033 133 T CB 0.905 69.331 68.868 -0.737 0.000 0.995 133 T HN 0.362 nan 8.240 nan 0.000 0.536 134 I N 0.994 121.444 120.570 -0.201 0.000 2.647 134 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 134 I C 0.221 176.284 176.117 -0.092 0.000 1.078 134 I CA -0.901 60.334 61.300 -0.109 0.000 1.048 134 I CB 2.218 40.174 38.000 -0.073 0.000 1.239 134 I HN 0.783 nan 8.210 nan 0.000 0.421 135 E N 0.000 120.163 120.200 -0.061 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 135 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440