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 3g71_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 -0.004 0.000 0.000 66 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 67 V N 4.897 124.808 119.914 -0.006 0.000 2.508 67 V HA 0.381 4.501 4.120 -0.000 0.000 0.281 67 V C -1.218 174.871 176.094 -0.008 0.000 1.041 67 V CA -1.186 61.107 62.300 -0.010 0.000 1.016 67 V CB 0.744 32.556 31.823 -0.018 0.000 0.984 67 V HN 0.410 nan 8.190 nan 0.000 0.478 68 P HA 0.196 nan 4.420 nan 0.000 0.269 68 P C -2.448 174.849 177.300 -0.005 0.000 1.217 68 P CA -0.959 62.138 63.100 -0.005 0.000 0.783 68 P CB -0.240 31.457 31.700 -0.004 0.000 0.898 69 P HA -0.024 nan 4.420 nan 0.000 0.269 69 P C 0.863 178.163 177.300 -0.000 0.000 1.217 69 P CA 0.099 63.199 63.100 -0.000 0.000 0.783 69 P CB 0.140 31.842 31.700 0.002 0.000 0.898 70 T N 0.923 115.477 114.554 0.000 0.000 2.788 70 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 70 T C 1.893 176.597 174.700 0.006 0.000 1.044 70 T CA 1.901 64.002 62.100 0.001 0.000 1.139 70 T CB -0.685 68.184 68.868 0.002 0.000 0.867 70 T HN 0.547 nan 8.240 nan 0.000 0.454 71 A N 1.511 124.336 122.820 0.009 0.000 2.019 71 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 71 A C 2.202 179.796 177.584 0.016 0.000 1.164 71 A CA 1.474 53.519 52.037 0.013 0.000 0.644 71 A CB -0.426 18.582 19.000 0.013 0.000 0.805 71 A HN 0.586 nan 8.150 nan 0.000 0.449 72 E N -0.527 119.680 120.200 0.012 0.000 2.122 72 E HA 0.054 4.404 4.350 -0.000 0.000 0.190 72 E C 1.698 178.305 176.600 0.012 0.000 0.977 72 E CA 0.430 56.838 56.400 0.013 0.000 0.820 72 E CB -0.136 29.569 29.700 0.008 0.000 0.770 72 E HN 0.584 nan 8.360 nan 0.000 0.462 73 L N 0.788 122.015 121.223 0.007 0.000 2.376 73 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 73 L C 2.047 178.923 176.870 0.010 0.000 1.133 73 L CA 0.550 55.393 54.840 0.005 0.000 0.816 73 L CB -0.058 41.999 42.059 -0.004 0.000 0.933 73 L HN 0.169 nan 8.230 nan 0.000 0.449 74 I N -0.750 119.830 120.570 0.017 0.000 2.585 74 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 74 I C 2.073 178.215 176.117 0.042 0.000 1.129 74 I CA 0.864 62.179 61.300 0.025 0.000 1.455 74 I CB -0.035 37.979 38.000 0.024 0.000 1.111 74 I HN 0.091 nan 8.210 nan 0.000 0.433 75 K N 0.582 121.009 120.400 0.045 0.000 2.432 75 K HA -0.075 4.245 4.320 -0.000 0.000 0.196 75 K C 1.212 177.841 176.600 0.047 0.000 1.038 75 K CA 0.692 57.017 56.287 0.063 0.000 0.986 75 K CB 0.031 32.566 32.500 0.058 0.000 0.782 75 K HN 0.270 nan 8.250 nan 0.000 0.485 76 D N 1.346 121.763 120.400 0.029 0.000 2.120 76 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 76 D C 0.584 176.892 176.300 0.013 0.000 0.972 76 D CA 1.106 55.115 54.000 0.015 0.000 0.837 76 D CB 0.228 41.032 40.800 0.007 0.000 0.989 76 D HN 0.235 nan 8.370 nan 0.000 0.469 77 E N -0.177 120.035 120.200 0.020 0.000 2.336 77 E HA 0.349 4.699 4.350 -0.000 0.000 0.214 77 E C 0.441 177.066 176.600 0.041 0.000 1.144 77 E CA -0.334 56.078 56.400 0.020 0.000 1.294 77 E CB 0.850 30.557 29.700 0.012 0.000 1.263 77 E HN 0.116 nan 8.360 nan 0.000 0.439 78 A N -0.591 122.267 122.820 0.065 0.000 1.878 78 A HA 0.476 4.796 4.320 -0.000 0.000 0.201 78 A C 1.652 179.313 177.584 0.129 0.000 1.684 78 A CA 0.515 52.636 52.037 0.140 0.000 1.113 78 A CB 0.273 19.389 19.000 0.192 0.000 1.131 78 A HN 0.329 nan 8.150 nan 0.000 0.472 79 G N -1.619 107.194 108.800 0.022 0.000 2.175 79 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 79 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 79 G C -0.044 174.664 174.900 -0.320 0.000 0.982 79 G CA 0.331 45.329 45.100 -0.170 0.000 0.641 79 G HN 0.484 nan 8.290 nan 0.000 0.527 80 F N 0.255 120.208 119.950 0.005 0.000 2.492 80 F HA 0.712 5.239 4.527 -0.000 0.000 0.327 80 F C 1.183 176.988 175.800 0.007 0.000 1.079 80 F CA -0.810 57.194 58.000 0.008 0.000 0.967 80 F CB 1.769 40.777 39.000 0.013 0.000 1.169 80 F HN -0.038 nan 8.300 nan 0.000 0.472 81 E N 0.034 120.349 120.200 0.191 0.000 2.083 81 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 81 E C 0.151 176.812 176.600 0.101 0.000 0.950 81 E CA 0.623 57.088 56.400 0.109 0.000 0.849 81 E CB -0.130 29.609 29.700 0.064 0.000 0.827 81 E HN 0.491 nan 8.360 nan 0.000 0.465 82 T N 0.564 115.181 114.554 0.105 0.000 2.904 82 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 82 T C 0.856 175.592 174.700 0.061 0.000 1.018 82 T CA -0.182 61.960 62.100 0.071 0.000 1.075 82 T CB 1.460 70.364 68.868 0.059 0.000 0.986 82 T HN 0.245 nan 8.240 nan 0.000 0.523 83 G N 1.537 110.356 108.800 0.032 0.000 2.948 83 G HA2 0.436 4.396 3.960 -0.000 0.000 0.174 83 G HA3 0.436 4.396 3.960 -0.000 0.000 0.174 83 G C 0.083 174.978 174.900 -0.008 0.000 1.839 83 G CA 0.210 45.316 45.100 0.010 0.000 0.908 83 G HN 0.952 nan 8.290 nan 0.000 0.419 84 S N -2.831 112.862 115.700 -0.011 0.000 2.638 84 S HA 0.578 5.048 4.470 -0.000 0.000 0.274 84 S C 0.809 175.398 174.600 -0.019 0.000 1.157 84 S CA 0.215 58.402 58.200 -0.022 0.000 0.826 84 S CB 1.394 64.573 63.200 -0.036 0.000 1.139 84 S HN 0.891 nan 8.310 nan 0.000 0.474 85 G N -0.532 108.254 108.800 -0.024 0.000 2.494 85 G HA2 0.251 4.211 3.960 -0.000 0.000 0.216 85 G HA3 0.251 4.211 3.960 -0.000 0.000 0.216 85 G C 0.038 174.920 174.900 -0.029 0.000 1.140 85 G CA 0.151 45.238 45.100 -0.022 0.000 0.801 85 G HN 0.722 nan 8.290 nan 0.000 0.536 86 E N 0.803 120.978 120.200 -0.043 0.000 2.343 86 E HA 0.216 4.566 4.350 -0.000 0.000 0.260 86 E C -2.762 173.796 176.600 -0.070 0.000 0.908 86 E CA -1.839 54.529 56.400 -0.054 0.000 0.814 86 E CB 3.003 32.665 29.700 -0.064 0.000 1.302 86 E HN 0.085 nan 8.360 nan 0.000 0.408 87 P HA -0.070 nan 4.420 nan 0.000 0.271 87 P C 0.295 177.543 177.300 -0.086 0.000 1.218 87 P CA 0.408 63.478 63.100 -0.050 0.000 0.780 87 P CB 1.525 33.213 31.700 -0.020 0.000 0.901 88 Q N 0.137 119.878 119.800 -0.099 0.000 2.281 88 Q HA -0.296 4.044 4.340 -0.000 0.000 0.148 88 Q C 1.006 176.717 176.000 -0.482 0.000 1.069 88 Q CA 2.197 57.892 55.803 -0.181 0.000 1.297 88 Q CB -1.257 27.446 28.738 -0.060 0.000 1.268 88 Q HN 0.614 nan 8.270 nan 0.000 0.952 89 E N -0.114 119.881 120.200 -0.341 0.000 2.250 89 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 89 E C -0.390 175.977 176.600 -0.389 0.000 0.986 89 E CA 0.710 56.909 56.400 -0.336 0.000 0.849 89 E CB 0.345 29.935 29.700 -0.183 0.000 0.797 89 E HN 0.262 nan 8.360 nan 0.000 0.482 90 D N 0.200 120.395 120.400 -0.342 0.000 2.462 90 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 90 D C -1.030 175.164 176.300 -0.176 0.000 1.122 90 D CA -0.266 53.594 54.000 -0.234 0.000 0.864 90 D CB 0.691 41.419 40.800 -0.120 0.000 1.098 90 D HN -0.033 nan 8.370 nan 0.000 0.541 91 F N 1.583 121.489 119.950 -0.074 0.000 2.445 91 F HA 0.099 4.626 4.527 -0.000 0.000 0.359 91 F C 1.534 177.237 175.800 -0.162 0.000 1.101 91 F CA -0.588 57.352 58.000 -0.100 0.000 1.177 91 F CB 1.210 40.164 39.000 -0.077 0.000 1.110 91 F HN 0.106 nan 8.300 nan 0.000 0.522 92 V N 2.408 122.310 119.914 -0.020 0.000 2.868 92 V HA 0.264 4.383 4.120 -0.000 0.000 0.227 92 V C 0.972 176.693 176.094 -0.622 0.000 1.136 92 V CA 0.393 62.483 62.300 -0.350 0.000 1.206 92 V CB -0.623 30.982 31.823 -0.364 0.000 0.997 92 V HN 0.729 nan 8.190 nan 0.000 0.505 93 A N -0.127 122.410 122.820 -0.471 0.000 2.240 93 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 93 A C -0.968 176.539 177.584 -0.127 0.000 1.121 93 A CA -0.008 51.846 52.037 -0.304 0.000 0.851 93 A CB 0.473 19.425 19.000 -0.079 0.000 1.167 93 A HN 0.564 nan 8.150 nan 0.000 0.503 94 D N -1.754 118.634 120.400 -0.021 0.000 2.753 94 D HA 0.649 5.289 4.640 -0.000 0.000 0.224 94 D C -1.131 175.164 176.300 -0.008 0.000 1.213 94 D CA -0.211 53.764 54.000 -0.043 0.000 0.833 94 D CB 1.717 42.497 40.800 -0.033 0.000 1.607 94 D HN 0.442 nan 8.370 nan 0.000 0.463 95 L N 0.556 121.758 121.223 -0.034 0.000 2.397 95 L HA 0.741 5.081 4.340 -0.000 0.000 0.251 95 L C -0.600 176.253 176.870 -0.028 0.000 1.064 95 L CA -0.676 54.153 54.840 -0.019 0.000 0.859 95 L CB 2.078 44.126 42.059 -0.018 0.000 1.468 95 L HN 0.588 nan 8.230 nan 0.000 0.411 96 S N -1.413 114.275 115.700 -0.019 0.000 2.704 96 S HA 0.480 4.950 4.470 -0.000 0.000 0.296 96 S C 0.425 175.015 174.600 -0.016 0.000 1.138 96 S CA -0.676 57.512 58.200 -0.019 0.000 0.875 96 S CB 1.564 64.755 63.200 -0.013 0.000 1.151 96 S HN 0.236 nan 8.310 nan 0.000 0.500 97 V N 0.997 120.902 119.914 -0.014 0.000 2.427 97 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 97 V C 1.899 177.989 176.094 -0.007 0.000 1.051 97 V CA 1.897 64.191 62.300 -0.010 0.000 1.048 97 V CB -0.860 30.957 31.823 -0.009 0.000 0.666 97 V HN 0.865 nan 8.190 nan 0.000 0.456 98 D N -0.259 120.137 120.400 -0.006 0.000 2.269 98 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 98 D C 2.191 178.488 176.300 -0.005 0.000 0.963 98 D CA 0.908 54.906 54.000 -0.004 0.000 0.864 98 D CB 0.112 40.910 40.800 -0.004 0.000 0.936 98 D HN 0.546 nan 8.370 nan 0.000 0.505 99 Q N -0.006 119.791 119.800 -0.006 0.000 2.331 99 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 99 Q C 2.130 178.127 176.000 -0.006 0.000 0.944 99 Q CA 0.323 56.123 55.803 -0.005 0.000 0.892 99 Q CB 0.658 29.394 28.738 -0.003 0.000 0.983 99 Q HN 0.101 nan 8.270 nan 0.000 0.482 100 V N 0.526 120.436 119.914 -0.007 0.000 3.052 100 V HA -0.093 4.027 4.120 -0.000 0.000 0.254 100 V C 1.558 177.647 176.094 -0.008 0.000 1.100 100 V CA 1.131 63.427 62.300 -0.007 0.000 1.112 100 V CB -0.102 31.717 31.823 -0.006 0.000 0.738 100 V HN 0.191 nan 8.190 nan 0.000 0.469 101 K N -0.090 120.306 120.400 -0.006 0.000 2.432 101 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 101 K C 2.004 178.598 176.600 -0.011 0.000 1.038 101 K CA 0.659 56.944 56.287 -0.005 0.000 0.986 101 K CB 0.046 32.546 32.500 -0.000 0.000 0.782 101 K HN 0.548 nan 8.250 nan 0.000 0.485 102 Q N -0.059 119.732 119.800 -0.015 0.000 2.297 102 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 102 Q C 1.740 177.720 176.000 -0.033 0.000 0.931 102 Q CA 0.579 56.370 55.803 -0.021 0.000 0.885 102 Q CB 0.350 29.079 28.738 -0.015 0.000 0.991 102 Q HN 0.285 nan 8.270 nan 0.000 0.498 103 I N 0.427 120.979 120.570 -0.030 0.000 2.928 103 I HA -0.070 4.100 4.170 -0.000 0.000 0.266 103 I C 2.078 178.162 176.117 -0.055 0.000 1.234 103 I CA 0.430 61.708 61.300 -0.037 0.000 1.483 103 I CB -0.072 37.914 38.000 -0.022 0.000 1.097 103 I HN 0.073 nan 8.210 nan 0.000 0.455 104 A N 0.628 123.420 122.820 -0.048 0.000 2.067 104 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 104 A C 2.126 179.642 177.584 -0.113 0.000 1.156 104 A CA 0.953 52.959 52.037 -0.052 0.000 0.683 104 A CB -0.269 18.723 19.000 -0.014 0.000 0.808 104 A HN 0.394 nan 8.150 nan 0.000 0.455 105 E N -0.387 119.739 120.200 -0.124 0.000 2.170 105 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 105 E C 2.116 178.506 176.600 -0.350 0.000 0.981 105 E CA 0.757 57.043 56.400 -0.189 0.000 0.830 105 E CB -0.089 29.566 29.700 -0.076 0.000 0.775 105 E HN 0.700 nan 8.360 nan 0.000 0.470 106 Q N 1.013 120.675 119.800 -0.230 0.000 1.990 106 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 106 Q C 0.492 176.350 176.000 -0.236 0.000 0.980 106 Q CA 0.903 56.590 55.803 -0.192 0.000 0.832 106 Q CB -0.013 28.664 28.738 -0.101 0.000 0.897 106 Q HN 0.017 nan 8.270 nan 0.000 0.427 107 K N 1.273 121.549 120.400 -0.208 0.000 2.220 107 K HA 0.069 4.389 4.320 -0.000 0.000 0.283 107 K C 0.045 176.569 176.600 -0.127 0.000 1.098 107 K CA -0.128 56.080 56.287 -0.132 0.000 0.928 107 K CB 0.522 32.983 32.500 -0.064 0.000 1.214 107 K HN 0.228 nan 8.250 nan 0.000 0.442 108 H N 1.538 120.596 119.070 -0.020 0.000 2.430 108 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 108 H C -0.850 174.453 175.328 -0.041 0.000 1.016 108 H CA 0.319 56.348 56.048 -0.030 0.000 1.294 108 H CB -0.327 29.418 29.762 -0.027 0.000 1.465 108 H HN 0.507 nan 8.280 nan 0.000 0.547 109 P HA 0.059 nan 4.420 nan 0.000 0.239 109 P C 0.198 177.503 177.300 0.009 0.000 1.188 109 P CA 0.792 63.908 63.100 0.027 0.000 0.794 109 P CB 0.552 32.264 31.700 0.020 0.000 0.937 110 D N 0.158 120.566 120.400 0.013 0.000 2.162 110 D HA 0.027 4.667 4.640 -0.000 0.000 0.203 110 D C 0.866 177.167 176.300 0.002 0.000 0.967 110 D CA 0.839 54.841 54.000 0.003 0.000 0.840 110 D CB -0.166 40.633 40.800 -0.001 0.000 0.972 110 D HN 0.193 nan 8.370 nan 0.000 0.482 111 L N 0.769 121.996 121.223 0.008 0.000 2.343 111 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 111 L C 0.910 177.772 176.870 -0.014 0.000 1.056 111 L CA -0.505 54.340 54.840 0.007 0.000 0.804 111 L CB 1.712 43.784 42.059 0.021 0.000 1.203 111 L HN -0.075 nan 8.230 nan 0.000 0.440 112 L N 0.657 121.872 121.223 -0.014 0.000 2.567 112 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 112 L C 1.002 177.835 176.870 -0.061 0.000 1.119 112 L CA -0.016 54.797 54.840 -0.046 0.000 0.871 112 L CB -0.079 41.981 42.059 0.002 0.000 1.036 112 L HN 0.698 nan 8.230 nan 0.000 0.459 113 S N -1.323 114.382 115.700 0.009 0.000 2.549 113 S HA 0.075 4.545 4.470 -0.000 0.000 0.283 113 S C 0.578 175.198 174.600 0.035 0.000 1.320 113 S CA -0.434 57.820 58.200 0.089 0.000 1.058 113 S CB 0.499 63.754 63.200 0.092 0.000 0.882 113 S HN 0.089 nan 8.310 nan 0.000 0.498 114 Y N 1.693 122.002 120.300 0.015 0.000 2.206 114 Y HA 0.105 4.655 4.550 -0.000 0.000 0.292 114 Y C 1.036 176.939 175.900 0.006 0.000 1.123 114 Y CA 0.578 58.680 58.100 0.003 0.000 1.142 114 Y CB -0.429 38.030 38.460 -0.001 0.000 1.006 114 Y HN 0.624 nan 8.280 nan 0.000 0.518 115 D N -0.951 119.563 120.400 0.191 0.000 2.388 115 D HA 0.233 4.873 4.640 -0.000 0.000 0.254 115 D C 0.727 177.084 176.300 0.095 0.000 1.111 115 D CA -0.295 53.772 54.000 0.112 0.000 0.993 115 D CB 1.055 41.906 40.800 0.085 0.000 1.118 115 D HN -0.077 nan 8.370 nan 0.000 0.502 116 L N 0.287 121.558 121.223 0.080 0.000 2.418 116 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 116 L C 1.915 178.818 176.870 0.055 0.000 1.125 116 L CA 0.650 55.537 54.840 0.078 0.000 0.835 116 L CB -0.354 41.750 42.059 0.075 0.000 0.953 116 L HN 0.453 nan 8.230 nan 0.000 0.454 117 T N -0.636 113.948 114.554 0.050 0.000 2.737 117 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 117 T C 1.658 176.380 174.700 0.038 0.000 1.038 117 T CA 1.252 63.375 62.100 0.037 0.000 1.144 117 T CB -0.161 68.727 68.868 0.033 0.000 0.866 117 T HN 0.318 nan 8.240 nan 0.000 0.434 118 N N 1.104 119.833 118.700 0.049 0.000 2.446 118 N HA 0.142 4.882 4.740 -0.000 0.000 0.179 118 N C 1.983 177.521 175.510 0.047 0.000 1.054 118 N CA 0.677 53.756 53.050 0.049 0.000 0.905 118 N CB -0.097 38.428 38.487 0.063 0.000 0.973 118 N HN 0.384 nan 8.380 nan 0.000 0.448 119 A N 0.944 123.794 122.820 0.051 0.000 2.014 119 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 119 A C 2.288 179.887 177.584 0.024 0.000 1.163 119 A CA 1.366 53.428 52.037 0.043 0.000 0.652 119 A CB -0.241 18.792 19.000 0.055 0.000 0.808 119 A HN 0.276 nan 8.150 nan 0.000 0.449 120 A N 0.025 122.858 122.820 0.023 0.000 1.970 120 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 120 A C 1.998 179.590 177.584 0.013 0.000 1.170 120 A CA 1.341 53.386 52.037 0.013 0.000 0.645 120 A CB -0.281 18.726 19.000 0.012 0.000 0.816 120 A HN 0.503 nan 8.150 nan 0.000 0.447 121 K N 0.077 120.488 120.400 0.018 0.000 2.211 121 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 121 K C 1.588 178.198 176.600 0.017 0.000 1.050 121 K CA 1.458 57.756 56.287 0.017 0.000 0.945 121 K CB -0.101 32.412 32.500 0.021 0.000 0.732 121 K HN 0.607 nan 8.250 nan 0.000 0.451 122 E N 0.314 120.525 120.200 0.018 0.000 2.285 122 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 122 E C 1.772 178.378 176.600 0.011 0.000 0.997 122 E CA 0.639 57.049 56.400 0.016 0.000 0.845 122 E CB 0.262 29.973 29.700 0.018 0.000 0.782 122 E HN 0.055 nan 8.360 nan 0.000 0.491 123 V N 0.446 120.365 119.914 0.008 0.000 2.535 123 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 123 V C 2.143 178.241 176.094 0.007 0.000 1.045 123 V CA 0.843 63.146 62.300 0.005 0.000 1.058 123 V CB 0.082 31.905 31.823 -0.000 0.000 0.689 123 V HN 0.101 nan 8.190 nan 0.000 0.461 124 V N 1.258 121.177 119.914 0.007 0.000 2.809 124 V HA -0.027 4.093 4.120 -0.000 0.000 0.256 124 V C 2.248 178.350 176.094 0.013 0.000 1.080 124 V CA 1.716 64.020 62.300 0.008 0.000 1.102 124 V CB -0.976 30.851 31.823 0.007 0.000 0.705 124 V HN 0.600 nan 8.190 nan 0.000 0.475 125 G N -0.552 108.256 108.800 0.014 0.000 3.279 125 G HA2 0.119 4.079 3.960 -0.000 0.000 0.230 125 G HA3 0.119 4.079 3.960 -0.000 0.000 0.230 125 G C 0.983 175.893 174.900 0.016 0.000 1.230 125 G CA 0.962 46.072 45.100 0.016 0.000 0.891 125 G HN 0.510 nan 8.290 nan 0.000 0.518 126 T N -1.773 112.790 114.554 0.016 0.000 3.098 126 T HA -0.021 4.329 4.350 -0.000 0.000 0.256 126 T C 2.185 176.897 174.700 0.020 0.000 0.921 126 T CA 0.259 62.369 62.100 0.016 0.000 0.916 126 T CB -0.028 68.847 68.868 0.013 0.000 1.246 126 T HN 0.254 nan 8.240 nan 0.000 0.511 127 C N 2.581 121.892 119.300 0.019 0.000 2.462 127 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 127 C C 2.896 177.909 174.990 0.038 0.000 1.253 127 C CA 1.390 60.420 59.018 0.020 0.000 1.713 127 C CB -1.207 26.538 27.740 0.007 0.000 2.049 127 C HN 0.607 nan 8.230 nan 0.000 0.477 128 T N 0.973 115.554 114.554 0.046 0.000 3.007 128 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 128 T C 1.369 176.126 174.700 0.096 0.000 1.107 128 T CA 1.402 63.555 62.100 0.088 0.000 1.118 128 T CB -0.343 68.570 68.868 0.075 0.000 0.889 128 T HN 0.709 nan 8.240 nan 0.000 0.506 129 S N -0.212 115.521 115.700 0.056 0.000 2.552 129 S HA 0.471 4.941 4.470 -0.000 0.000 0.246 129 S C 0.953 175.572 174.600 0.031 0.000 1.019 129 S CA -0.470 57.752 58.200 0.037 0.000 1.045 129 S CB -0.203 63.011 63.200 0.023 0.000 0.784 129 S HN 0.359 nan 8.310 nan 0.000 0.453 130 L N -0.434 120.817 121.223 0.046 0.000 2.746 130 L HA 0.493 4.833 4.340 -0.000 0.000 0.230 130 L C 1.290 178.188 176.870 0.046 0.000 1.034 130 L CA 0.472 55.332 54.840 0.033 0.000 0.922 130 L CB 0.767 42.843 42.059 0.028 0.000 1.496 130 L HN 0.540 nan 8.230 nan 0.000 0.498 131 G N 0.729 109.596 108.800 0.112 0.000 2.192 131 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.152 131 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.152 131 G C -0.580 174.432 174.900 0.186 0.000 1.057 131 G CA -0.372 44.864 45.100 0.227 0.000 0.748 131 G HN -0.031 nan 8.290 nan 0.000 0.488 132 V N 1.686 121.649 119.914 0.082 0.000 2.347 132 V HA 0.636 4.756 4.120 -0.000 0.000 0.280 132 V C 0.499 176.475 176.094 -0.196 0.000 1.021 132 V CA -0.293 61.970 62.300 -0.061 0.000 0.847 132 V CB 1.388 33.193 31.823 -0.030 0.000 0.990 132 V HN 0.315 nan 8.190 nan 0.000 0.444 133 T N 6.326 120.646 114.554 -0.391 0.000 2.837 133 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 133 T C -0.084 174.464 174.700 -0.252 0.000 0.984 133 T CA -0.172 61.624 62.100 -0.507 0.000 1.049 133 T CB 1.143 69.537 68.868 -0.789 0.000 0.947 133 T HN 0.386 nan 8.240 nan 0.000 0.472 134 I N 3.270 123.729 120.570 -0.184 0.000 2.359 134 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 134 I C 0.727 176.787 176.117 -0.095 0.000 0.987 134 I CA -0.704 60.532 61.300 -0.107 0.000 1.225 134 I CB 1.169 39.128 38.000 -0.068 0.000 1.366 134 I HN 0.749 nan 8.210 nan 0.000 0.466 135 E N 0.000 120.158 120.200 -0.070 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 135 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440