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 3ccm_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 -0.007 0.000 0.000 66 G CA 0.000 45.097 45.100 -0.004 0.000 0.000 67 V N 3.775 123.683 119.914 -0.010 0.000 2.521 67 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 67 V C -0.752 175.334 176.094 -0.013 0.000 1.034 67 V CA -1.117 61.174 62.300 -0.016 0.000 1.045 67 V CB 0.797 32.605 31.823 -0.025 0.000 0.974 67 V HN 0.294 nan 8.190 nan 0.000 0.480 68 P HA 0.237 nan 4.420 nan 0.000 0.271 68 P C -2.483 174.812 177.300 -0.009 0.000 1.244 68 P CA -1.012 62.083 63.100 -0.009 0.000 0.793 68 P CB -0.256 31.440 31.700 -0.007 0.000 0.984 69 P HA 0.007 nan 4.420 nan 0.000 0.271 69 P C 0.805 178.102 177.300 -0.004 0.000 1.244 69 P CA 0.016 63.114 63.100 -0.004 0.000 0.793 69 P CB 0.168 31.867 31.700 -0.001 0.000 0.984 70 T N 0.653 115.205 114.554 -0.003 0.000 2.674 70 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 70 T C 1.953 176.656 174.700 0.004 0.000 1.039 70 T CA 2.027 64.126 62.100 -0.001 0.000 1.150 70 T CB -0.973 67.895 68.868 0.001 0.000 0.864 70 T HN 0.530 nan 8.240 nan 0.000 0.427 71 A N 1.760 124.585 122.820 0.008 0.000 1.971 71 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 71 A C 2.196 179.789 177.584 0.015 0.000 1.182 71 A CA 2.123 54.168 52.037 0.013 0.000 0.649 71 A CB -0.693 18.315 19.000 0.012 0.000 0.818 71 A HN 0.643 nan 8.150 nan 0.000 0.458 72 E N -0.374 119.832 120.200 0.010 0.000 2.028 72 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 72 E C 1.949 178.555 176.600 0.010 0.000 0.988 72 E CA 1.171 57.578 56.400 0.010 0.000 0.799 72 E CB -0.334 29.369 29.700 0.005 0.000 0.755 72 E HN 0.634 nan 8.360 nan 0.000 0.447 73 L N 0.956 122.182 121.223 0.005 0.000 2.187 73 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 73 L C 2.337 179.212 176.870 0.009 0.000 1.100 73 L CA 0.768 55.609 54.840 0.002 0.000 0.765 73 L CB -0.370 41.685 42.059 -0.006 0.000 0.904 73 L HN 0.202 nan 8.230 nan 0.000 0.437 74 I N -0.340 120.240 120.570 0.017 0.000 2.233 74 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 74 I C 2.296 178.438 176.117 0.041 0.000 1.093 74 I CA 1.239 62.555 61.300 0.027 0.000 1.380 74 I CB -0.248 37.771 38.000 0.031 0.000 1.067 74 I HN 0.154 nan 8.210 nan 0.000 0.413 75 K N 0.690 121.116 120.400 0.043 0.000 2.360 75 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 75 K C 1.399 178.021 176.600 0.037 0.000 1.046 75 K CA 1.046 57.366 56.287 0.056 0.000 0.945 75 K CB -0.113 32.417 32.500 0.051 0.000 0.750 75 K HN 0.327 nan 8.250 nan 0.000 0.464 76 D N 1.289 121.702 120.400 0.021 0.000 2.110 76 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 76 D C 0.533 176.836 176.300 0.006 0.000 0.975 76 D CA 1.108 55.113 54.000 0.008 0.000 0.839 76 D CB 0.041 40.842 40.800 0.003 0.000 0.996 76 D HN 0.239 nan 8.370 nan 0.000 0.464 77 E N -0.107 120.100 120.200 0.012 0.000 2.354 77 E HA 0.424 4.774 4.350 -0.000 0.000 0.252 77 E C 0.243 176.860 176.600 0.027 0.000 1.330 77 E CA -0.303 56.103 56.400 0.011 0.000 1.658 77 E CB 0.723 30.427 29.700 0.007 0.000 1.460 77 E HN 0.146 nan 8.360 nan 0.000 0.435 78 A N -0.579 122.264 122.820 0.039 0.000 1.757 78 A HA 0.488 4.808 4.320 -0.000 0.000 0.205 78 A C 1.571 179.191 177.584 0.061 0.000 1.791 78 A CA 0.523 52.613 52.037 0.088 0.000 1.282 78 A CB 0.379 19.464 19.000 0.141 0.000 1.297 78 A HN 0.395 nan 8.150 nan 0.000 0.422 79 G N -1.420 107.371 108.800 -0.016 0.000 2.259 79 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 79 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 79 G C 0.049 174.762 174.900 -0.312 0.000 1.001 79 G CA 0.176 45.159 45.100 -0.195 0.000 0.627 79 G HN 0.534 nan 8.290 nan 0.000 0.501 80 F N 0.798 120.753 119.950 0.008 0.000 2.432 80 F HA 0.744 5.271 4.527 0.000 0.000 0.329 80 F C 1.266 177.071 175.800 0.009 0.000 1.076 80 F CA -0.600 57.406 58.000 0.010 0.000 1.018 80 F CB 1.608 40.617 39.000 0.016 0.000 1.201 80 F HN -0.019 nan 8.300 nan 0.000 0.489 81 E N -0.126 120.198 120.200 0.207 0.000 2.176 81 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 81 E C 0.057 176.717 176.600 0.100 0.000 0.947 81 E CA 0.522 56.990 56.400 0.114 0.000 0.960 81 E CB -0.294 29.448 29.700 0.071 0.000 1.002 81 E HN 0.462 nan 8.360 nan 0.000 0.479 82 T N 1.140 115.751 114.554 0.095 0.000 2.907 82 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 82 T C 0.760 175.486 174.700 0.043 0.000 1.017 82 T CA -0.019 62.116 62.100 0.059 0.000 1.118 82 T CB 1.308 70.204 68.868 0.046 0.000 0.948 82 T HN 0.264 nan 8.240 nan 0.000 0.531 83 G N 1.783 110.595 108.800 0.020 0.000 3.048 83 G HA2 0.468 4.428 3.960 -0.000 0.000 0.151 83 G HA3 0.468 4.428 3.960 -0.000 0.000 0.151 83 G C -0.006 174.879 174.900 -0.024 0.000 1.803 83 G CA 0.136 45.235 45.100 -0.002 0.000 1.047 83 G HN 0.977 nan 8.290 nan 0.000 0.513 84 S N -3.257 112.425 115.700 -0.029 0.000 2.596 84 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 84 S C 0.933 175.511 174.600 -0.036 0.000 1.155 84 S CA 0.286 58.462 58.200 -0.041 0.000 0.827 84 S CB 1.263 64.424 63.200 -0.066 0.000 1.130 84 S HN 1.047 nan 8.310 nan 0.000 0.467 85 G N -0.105 108.673 108.800 -0.038 0.000 2.432 85 G HA2 0.139 4.099 3.960 -0.000 0.000 0.219 85 G HA3 0.139 4.099 3.960 -0.000 0.000 0.219 85 G C 0.093 174.968 174.900 -0.042 0.000 1.135 85 G CA 0.510 45.590 45.100 -0.034 0.000 0.767 85 G HN 0.759 nan 8.290 nan 0.000 0.550 86 E N 0.753 120.918 120.200 -0.059 0.000 2.265 86 E HA 0.246 4.596 4.350 -0.000 0.000 0.262 86 E C -2.760 173.782 176.600 -0.098 0.000 0.889 86 E CA -2.030 54.327 56.400 -0.071 0.000 0.789 86 E CB 3.026 32.679 29.700 -0.077 0.000 1.221 86 E HN 0.095 nan 8.360 nan 0.000 0.414 87 P HA -0.049 nan 4.420 nan 0.000 0.274 87 P C 0.281 177.495 177.300 -0.143 0.000 1.231 87 P CA 0.273 63.321 63.100 -0.086 0.000 0.790 87 P CB 1.825 33.502 31.700 -0.038 0.000 0.951 88 Q N 0.329 120.013 119.800 -0.194 0.000 2.454 88 Q HA -0.306 4.034 4.340 -0.000 0.000 0.167 88 Q C 1.023 176.604 176.000 -0.698 0.000 2.377 88 Q CA 2.299 57.901 55.803 -0.335 0.000 0.877 88 Q CB -1.525 27.154 28.738 -0.098 0.000 0.837 88 Q HN 0.610 nan 8.270 nan 0.000 0.783 89 E N 0.176 120.123 120.200 -0.421 0.000 2.285 89 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 89 E C -0.373 175.983 176.600 -0.407 0.000 0.997 89 E CA 0.894 57.079 56.400 -0.359 0.000 0.845 89 E CB 0.299 29.882 29.700 -0.195 0.000 0.782 89 E HN 0.309 nan 8.360 nan 0.000 0.491 90 D N 0.245 120.390 120.400 -0.424 0.000 2.358 90 D HA 0.140 4.780 4.640 -0.000 0.000 0.253 90 D C -1.067 175.070 176.300 -0.272 0.000 1.288 90 D CA -0.279 53.542 54.000 -0.298 0.000 0.950 90 D CB 0.628 41.330 40.800 -0.164 0.000 1.197 90 D HN -0.023 nan 8.370 nan 0.000 0.550 91 F N 1.438 121.342 119.950 -0.076 0.000 2.471 91 F HA 0.022 4.549 4.527 -0.000 0.000 0.365 91 F C 1.764 177.463 175.800 -0.168 0.000 1.095 91 F CA -0.552 57.390 58.000 -0.097 0.000 1.174 91 F CB 1.032 39.990 39.000 -0.071 0.000 1.105 91 F HN 0.110 nan 8.300 nan 0.000 0.535 92 V N 3.002 122.904 119.914 -0.021 0.000 2.326 92 V HA 0.048 4.168 4.120 -0.000 0.000 0.237 92 V C 1.206 177.009 176.094 -0.484 0.000 1.044 92 V CA 1.243 63.354 62.300 -0.315 0.000 1.035 92 V CB -0.586 31.073 31.823 -0.272 0.000 0.675 92 V HN 0.785 nan 8.190 nan 0.000 0.470 93 A N -0.826 121.871 122.820 -0.205 0.000 2.869 93 A HA 0.643 4.963 4.320 -0.000 0.000 0.244 93 A C -0.855 176.733 177.584 0.008 0.000 1.374 93 A CA -0.264 51.758 52.037 -0.024 0.000 0.913 93 A CB 1.093 20.183 19.000 0.151 0.000 1.589 93 A HN 0.415 nan 8.150 nan 0.000 0.485 94 D N -0.967 119.461 120.400 0.047 0.000 2.803 94 D HA 0.509 5.149 4.640 -0.000 0.000 0.218 94 D C -1.964 174.342 176.300 0.009 0.000 1.245 94 D CA -0.156 53.838 54.000 -0.010 0.000 0.821 94 D CB 1.448 42.234 40.800 -0.024 0.000 1.626 94 D HN 0.401 nan 8.370 nan 0.000 0.487 95 L N 1.845 123.058 121.223 -0.015 0.000 2.401 95 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 95 L C 0.703 177.563 176.870 -0.017 0.000 0.991 95 L CA -0.722 54.115 54.840 -0.005 0.000 0.818 95 L CB 2.086 44.145 42.059 0.000 0.000 1.321 95 L HN 0.453 nan 8.230 nan 0.000 0.413 96 S N 0.939 116.633 115.700 -0.010 0.000 2.694 96 S HA 0.415 4.885 4.470 -0.000 0.000 0.278 96 S C 0.995 175.589 174.600 -0.010 0.000 1.152 96 S CA -0.703 57.490 58.200 -0.013 0.000 1.010 96 S CB 1.484 64.679 63.200 -0.009 0.000 1.104 96 S HN 0.287 nan 8.310 nan 0.000 0.547 97 V N 1.170 121.079 119.914 -0.009 0.000 2.270 97 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 97 V C 2.105 178.198 176.094 -0.002 0.000 1.043 97 V CA 2.370 64.667 62.300 -0.005 0.000 1.014 97 V CB -1.332 30.489 31.823 -0.004 0.000 0.645 97 V HN 0.871 nan 8.190 nan 0.000 0.447 98 D N -0.675 119.724 120.400 -0.002 0.000 2.219 98 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 98 D C 2.305 178.605 176.300 -0.001 0.000 0.970 98 D CA 0.752 54.752 54.000 0.000 0.000 0.851 98 D CB -0.117 40.683 40.800 -0.000 0.000 0.943 98 D HN 0.500 nan 8.370 nan 0.000 0.488 99 Q N -0.008 119.791 119.800 -0.001 0.000 2.119 99 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 99 Q C 2.032 178.031 176.000 -0.002 0.000 0.972 99 Q CA 0.849 56.651 55.803 -0.001 0.000 0.847 99 Q CB 0.156 28.895 28.738 0.001 0.000 0.903 99 Q HN 0.232 nan 8.270 nan 0.000 0.433 100 V N 1.003 120.916 119.914 -0.001 0.000 2.871 100 V HA -0.164 3.956 4.120 -0.000 0.000 0.256 100 V C 1.742 177.835 176.094 -0.001 0.000 1.082 100 V CA 1.335 63.634 62.300 -0.001 0.000 1.105 100 V CB -0.328 31.496 31.823 0.001 0.000 0.713 100 V HN 0.253 nan 8.190 nan 0.000 0.473 101 K N -0.061 120.339 120.400 0.000 0.000 2.288 101 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 101 K C 2.198 178.796 176.600 -0.003 0.000 1.048 101 K CA 1.011 57.300 56.287 0.004 0.000 0.956 101 K CB -0.078 32.427 32.500 0.007 0.000 0.746 101 K HN 0.558 nan 8.250 nan 0.000 0.461 102 Q N 0.454 120.249 119.800 -0.009 0.000 2.137 102 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 102 Q C 2.073 178.052 176.000 -0.036 0.000 0.960 102 Q CA 0.922 56.714 55.803 -0.018 0.000 0.847 102 Q CB 0.014 28.744 28.738 -0.014 0.000 0.915 102 Q HN 0.317 nan 8.270 nan 0.000 0.448 103 I N 0.767 121.319 120.570 -0.030 0.000 2.226 103 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 103 I C 2.361 178.439 176.117 -0.065 0.000 1.100 103 I CA 1.000 62.276 61.300 -0.040 0.000 1.374 103 I CB -0.402 37.585 38.000 -0.023 0.000 1.057 103 I HN 0.129 nan 8.210 nan 0.000 0.413 104 A N 0.423 123.213 122.820 -0.049 0.000 2.015 104 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 104 A C 2.169 179.672 177.584 -0.135 0.000 1.163 104 A CA 1.287 53.292 52.037 -0.053 0.000 0.646 104 A CB -0.462 18.539 19.000 0.002 0.000 0.806 104 A HN 0.445 nan 8.150 nan 0.000 0.448 105 E N -0.314 119.810 120.200 -0.127 0.000 2.106 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 105 E C 2.234 178.569 176.600 -0.440 0.000 0.984 105 E CA 1.290 57.581 56.400 -0.182 0.000 0.806 105 E CB -0.137 29.532 29.700 -0.052 0.000 0.750 105 E HN 0.752 nan 8.360 nan 0.000 0.458 106 Q N 0.958 120.584 119.800 -0.290 0.000 1.969 106 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 106 Q C 0.461 176.264 176.000 -0.328 0.000 0.978 106 Q CA 0.825 56.477 55.803 -0.250 0.000 0.830 106 Q CB -0.056 28.606 28.738 -0.127 0.000 0.896 106 Q HN 0.019 nan 8.270 nan 0.000 0.431 107 K N 1.518 121.766 120.400 -0.254 0.000 2.294 107 K HA 0.009 4.329 4.320 -0.000 0.000 0.288 107 K C 0.031 176.531 176.600 -0.167 0.000 1.072 107 K CA -0.020 56.169 56.287 -0.163 0.000 0.960 107 K CB 0.377 32.829 32.500 -0.080 0.000 1.043 107 K HN 0.273 nan 8.250 nan 0.000 0.455 108 H N 1.628 120.686 119.070 -0.020 0.000 2.426 108 H HA 0.032 4.588 4.556 -0.000 0.000 0.286 108 H C -0.987 174.317 175.328 -0.040 0.000 0.990 108 H CA 0.146 56.176 56.048 -0.029 0.000 1.237 108 H CB -0.449 29.298 29.762 -0.024 0.000 1.466 108 H HN 0.480 nan 8.280 nan 0.000 0.525 109 P HA -0.001 nan 4.420 nan 0.000 0.224 109 P C 0.270 177.575 177.300 0.008 0.000 1.157 109 P CA 1.081 64.199 63.100 0.030 0.000 0.799 109 P CB 0.319 32.033 31.700 0.023 0.000 0.809 110 D N -0.114 120.291 120.400 0.008 0.000 2.269 110 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 110 D C 0.686 176.983 176.300 -0.005 0.000 0.963 110 D CA 0.805 54.803 54.000 -0.003 0.000 0.864 110 D CB -0.128 40.667 40.800 -0.009 0.000 0.936 110 D HN 0.228 nan 8.370 nan 0.000 0.505 111 L N 0.426 121.650 121.223 0.001 0.000 2.346 111 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 111 L C 0.680 177.526 176.870 -0.040 0.000 1.007 111 L CA -0.659 54.178 54.840 -0.006 0.000 0.818 111 L CB 2.211 44.279 42.059 0.015 0.000 1.284 111 L HN -0.138 nan 8.230 nan 0.000 0.424 112 L N 0.612 121.796 121.223 -0.064 0.000 2.509 112 L HA 0.046 4.386 4.340 -0.000 0.000 0.222 112 L C 1.222 177.940 176.870 -0.253 0.000 1.123 112 L CA 0.045 54.801 54.840 -0.140 0.000 0.856 112 L CB -0.070 41.934 42.059 -0.093 0.000 0.985 112 L HN 0.746 nan 8.230 nan 0.000 0.456 113 S N -1.115 114.508 115.700 -0.128 0.000 2.558 113 S HA -0.005 4.465 4.470 -0.000 0.000 0.288 113 S C 0.609 175.110 174.600 -0.165 0.000 1.318 113 S CA -0.242 57.912 58.200 -0.076 0.000 1.056 113 S CB 0.369 63.587 63.200 0.031 0.000 0.853 113 S HN 0.130 nan 8.310 nan 0.000 0.505 114 Y N 1.188 121.489 120.300 0.001 0.000 2.231 114 Y HA 0.181 4.731 4.550 -0.000 0.000 0.294 114 Y C 1.036 176.925 175.900 -0.018 0.000 1.120 114 Y CA 0.308 58.399 58.100 -0.014 0.000 1.141 114 Y CB -0.486 37.967 38.460 -0.012 0.000 1.022 114 Y HN 0.576 nan 8.280 nan 0.000 0.523 115 D N -0.389 120.118 120.400 0.178 0.000 2.312 115 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 115 D C 0.851 177.195 176.300 0.073 0.000 1.086 115 D CA -0.149 53.908 54.000 0.095 0.000 0.948 115 D CB 1.107 41.954 40.800 0.079 0.000 1.162 115 D HN -0.029 nan 8.370 nan 0.000 0.446 116 L N 0.623 121.883 121.223 0.061 0.000 2.291 116 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 116 L C 2.006 178.913 176.870 0.060 0.000 1.120 116 L CA 0.805 55.689 54.840 0.073 0.000 0.799 116 L CB -0.491 41.611 42.059 0.071 0.000 0.925 116 L HN 0.459 nan 8.230 nan 0.000 0.446 117 T N -0.465 114.119 114.554 0.051 0.000 2.701 117 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 117 T C 1.717 176.442 174.700 0.042 0.000 1.040 117 T CA 1.392 63.516 62.100 0.041 0.000 1.147 117 T CB -0.229 68.660 68.868 0.035 0.000 0.865 117 T HN 0.365 nan 8.240 nan 0.000 0.426 118 N N 1.565 120.296 118.700 0.052 0.000 2.244 118 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 118 N C 2.184 177.721 175.510 0.045 0.000 1.016 118 N CA 1.065 54.146 53.050 0.052 0.000 0.866 118 N CB -0.305 38.224 38.487 0.070 0.000 0.980 118 N HN 0.394 nan 8.380 nan 0.000 0.430 119 A N 1.378 124.229 122.820 0.051 0.000 1.978 119 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 119 A C 2.410 180.012 177.584 0.031 0.000 1.170 119 A CA 1.715 53.780 52.037 0.046 0.000 0.636 119 A CB -0.542 18.501 19.000 0.071 0.000 0.810 119 A HN 0.329 nan 8.150 nan 0.000 0.448 120 A N -0.014 122.824 122.820 0.030 0.000 1.930 120 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 120 A C 2.053 179.648 177.584 0.019 0.000 1.175 120 A CA 1.622 53.671 52.037 0.021 0.000 0.627 120 A CB -0.376 18.636 19.000 0.021 0.000 0.815 120 A HN 0.565 nan 8.150 nan 0.000 0.443 121 K N 0.065 120.479 120.400 0.022 0.000 2.103 121 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 121 K C 1.850 178.461 176.600 0.019 0.000 1.048 121 K CA 1.653 57.953 56.287 0.021 0.000 0.930 121 K CB -0.210 32.305 32.500 0.024 0.000 0.716 121 K HN 0.645 nan 8.250 nan 0.000 0.444 122 E N 0.613 120.824 120.200 0.019 0.000 2.077 122 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 122 E C 2.106 178.713 176.600 0.012 0.000 0.989 122 E CA 1.274 57.683 56.400 0.015 0.000 0.800 122 E CB -0.098 29.611 29.700 0.014 0.000 0.746 122 E HN 0.042 nan 8.360 nan 0.000 0.452 123 V N 1.250 121.171 119.914 0.011 0.000 2.343 123 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 123 V C 2.356 178.457 176.094 0.012 0.000 1.051 123 V CA 1.358 63.663 62.300 0.008 0.000 1.036 123 V CB -0.398 31.428 31.823 0.004 0.000 0.654 123 V HN 0.132 nan 8.190 nan 0.000 0.451 124 V N 1.164 121.086 119.914 0.014 0.000 2.720 124 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 124 V C 2.461 178.567 176.094 0.020 0.000 1.082 124 V CA 1.731 64.040 62.300 0.016 0.000 1.101 124 V CB -1.349 30.483 31.823 0.016 0.000 0.693 124 V HN 0.623 nan 8.190 nan 0.000 0.479 125 G N -0.617 108.194 108.800 0.018 0.000 2.708 125 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.210 125 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.210 125 G C 1.324 176.234 174.900 0.017 0.000 1.141 125 G CA 1.273 46.383 45.100 0.017 0.000 0.788 125 G HN 0.519 nan 8.290 nan 0.000 0.531 126 T N -1.245 113.320 114.554 0.018 0.000 2.989 126 T HA -0.004 4.346 4.350 -0.000 0.000 0.250 126 T C 2.310 177.024 174.700 0.024 0.000 0.981 126 T CA 0.359 62.469 62.100 0.018 0.000 0.980 126 T CB 0.003 68.879 68.868 0.014 0.000 1.133 126 T HN 0.307 nan 8.240 nan 0.000 0.489 127 C N 2.133 121.450 119.300 0.027 0.000 2.462 127 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 127 C C 2.941 177.964 174.990 0.055 0.000 1.253 127 C CA 1.085 60.125 59.018 0.036 0.000 1.713 127 C CB -1.263 26.495 27.740 0.029 0.000 2.049 127 C HN 0.539 nan 8.230 nan 0.000 0.477 128 T N 1.353 115.942 114.554 0.058 0.000 2.881 128 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 128 T C 1.412 176.154 174.700 0.069 0.000 1.068 128 T CA 1.588 63.742 62.100 0.089 0.000 1.131 128 T CB -0.374 68.540 68.868 0.077 0.000 0.871 128 T HN 0.719 nan 8.240 nan 0.000 0.479 129 S N 0.334 116.058 115.700 0.040 0.000 2.699 129 S HA 0.452 4.922 4.470 -0.000 0.000 0.251 129 S C 0.830 175.439 174.600 0.015 0.000 1.179 129 S CA -0.323 57.889 58.200 0.019 0.000 1.200 129 S CB -0.428 62.780 63.200 0.013 0.000 0.848 129 S HN 0.401 nan 8.310 nan 0.000 0.472 130 L N -0.890 120.349 121.223 0.027 0.000 2.824 130 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 130 L C 0.935 177.821 176.870 0.025 0.000 1.031 130 L CA 0.213 55.064 54.840 0.019 0.000 1.226 130 L CB 0.416 42.492 42.059 0.028 0.000 2.283 130 L HN 0.535 nan 8.230 nan 0.000 0.569 131 G N 1.542 110.398 108.800 0.092 0.000 2.798 131 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.167 131 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.167 131 G C -0.815 174.260 174.900 0.291 0.000 1.082 131 G CA -0.344 44.881 45.100 0.209 0.000 0.905 131 G HN -0.035 nan 8.290 nan 0.000 0.514 132 V N 1.490 121.547 119.914 0.238 0.000 2.357 132 V HA 0.521 4.641 4.120 -0.000 0.000 0.281 132 V C 0.829 176.880 176.094 -0.071 0.000 1.015 132 V CA -0.297 62.041 62.300 0.064 0.000 0.827 132 V CB 1.260 33.108 31.823 0.042 0.000 1.018 132 V HN 0.514 nan 8.190 nan 0.000 0.432 133 T N 5.689 120.047 114.554 -0.326 0.000 2.828 133 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 133 T C -0.034 174.536 174.700 -0.217 0.000 1.019 133 T CA 0.033 61.846 62.100 -0.478 0.000 1.031 133 T CB 0.974 69.399 68.868 -0.739 0.000 1.001 133 T HN 0.393 nan 8.240 nan 0.000 0.531 134 I N 1.171 121.636 120.570 -0.175 0.000 2.608 134 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 134 I C 0.181 176.247 176.117 -0.085 0.000 1.049 134 I CA -0.866 60.376 61.300 -0.096 0.000 1.063 134 I CB 2.118 40.083 38.000 -0.059 0.000 1.248 134 I HN 0.792 nan 8.210 nan 0.000 0.424 135 E N 0.000 120.165 120.200 -0.059 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 135 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440