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 1qp9_1_D DATA FIRST_RESID 55 DATA SEQUENCE RKRNRIPLGC TICRKRKVKC DKLRPHCQQC TKTGVAHLCH YMEQTWAEEA DATA SEQUENCE EKELLKDNEL KKLRERVKSL EKTLS 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 55 R HA 0.000 nan 4.340 nan 0.000 0.000 55 R C 0.000 176.308 176.300 0.013 0.000 0.000 55 R CA 0.000 56.107 56.100 0.011 0.000 0.000 55 R CB 0.000 30.306 30.300 0.009 0.000 0.000 56 K N 2.324 122.732 120.400 0.014 0.000 6.691 56 K HA -0.189 4.131 4.320 0.001 0.000 0.741 56 K C -1.213 175.398 176.600 0.019 0.000 2.096 56 K CA 0.930 57.226 56.287 0.015 0.000 1.671 56 K CB -0.006 32.502 32.500 0.013 0.000 1.891 56 K HN 0.656 nan 8.250 nan 0.000 0.314 57 R N 2.520 123.034 120.500 0.023 0.000 2.596 57 R HA 0.347 4.688 4.340 0.001 0.000 0.216 57 R C 0.364 176.683 176.300 0.031 0.000 1.348 57 R CA -0.322 55.795 56.100 0.029 0.000 1.009 57 R CB 0.368 30.689 30.300 0.035 0.000 1.947 57 R HN 0.694 nan 8.270 nan 0.000 0.526 58 N N 0.461 119.185 118.700 0.040 0.000 2.725 58 N HA 0.115 4.856 4.740 0.001 0.000 0.248 58 N C -1.423 174.118 175.510 0.052 0.000 1.402 58 N CA -0.200 52.873 53.050 0.038 0.000 0.766 58 N CB 0.824 39.332 38.487 0.035 0.000 1.223 58 N HN 0.274 nan 8.380 nan 0.000 0.515 59 R N 3.859 124.390 120.500 0.051 0.000 2.338 59 R HA 0.493 4.833 4.340 0.001 0.000 0.317 59 R C -0.953 175.377 176.300 0.050 0.000 0.968 59 R CA -0.373 55.767 56.100 0.067 0.000 0.849 59 R CB 0.926 31.267 30.300 0.068 0.000 1.128 59 R HN 0.360 nan 8.270 nan 0.000 0.448 60 I N 6.255 126.854 120.570 0.050 0.000 2.404 60 I HA 0.376 4.547 4.170 0.001 0.000 0.293 60 I C -1.860 174.288 176.117 0.052 0.000 0.992 60 I CA -2.647 58.669 61.300 0.027 0.000 1.149 60 I CB 2.053 40.042 38.000 -0.019 0.000 1.315 60 I HN 0.508 nan 8.210 nan 0.000 0.446 61 P HA 0.090 nan 4.420 nan 0.000 0.267 61 P C 0.382 177.741 177.300 0.098 0.000 1.205 61 P CA -0.046 63.094 63.100 0.067 0.000 0.765 61 P CB 1.167 32.893 31.700 0.044 0.000 0.828 62 L N 1.442 122.743 121.223 0.129 0.000 2.492 62 L HA 0.115 4.455 4.340 0.001 0.000 0.223 62 L C 1.603 178.640 176.870 0.279 0.000 1.132 62 L CA 0.517 55.466 54.840 0.182 0.000 0.850 62 L CB -0.458 41.707 42.059 0.176 0.000 0.966 62 L HN 0.483 nan 8.230 nan 0.000 0.454 63 G N -0.762 108.155 108.800 0.195 0.000 2.502 63 G HA2 0.326 4.287 3.960 0.001 0.000 0.305 63 G HA3 0.326 4.287 3.960 0.001 0.000 0.305 63 G C -0.260 174.592 174.900 -0.079 0.000 1.190 63 G CA -0.442 44.761 45.100 0.170 0.000 0.933 63 G HN 0.245 nan 8.290 nan 0.000 0.503 64 C N 0.712 119.737 119.300 -0.458 0.000 2.679 64 C HA 0.380 4.840 4.460 0.001 0.000 0.417 64 C C 2.261 177.018 174.990 -0.388 0.000 1.302 64 C CA 0.325 58.885 59.018 -0.765 0.000 1.973 64 C CB 0.027 27.298 27.740 -0.781 0.000 2.715 64 C HN 0.947 nan 8.230 nan 0.000 0.628 65 T N 2.148 116.449 114.554 -0.420 0.000 2.653 65 T HA -0.251 4.099 4.350 0.001 0.000 0.268 65 T C 1.558 176.130 174.700 -0.214 0.000 1.035 65 T CA 2.095 64.024 62.100 -0.285 0.000 1.154 65 T CB -0.646 68.003 68.868 -0.365 0.000 0.862 65 T HN 0.767 nan 8.240 nan 0.000 0.441 66 I N 1.036 121.457 120.570 -0.249 0.000 2.099 66 I HA -0.199 3.971 4.170 0.001 0.000 0.239 66 I C 3.037 179.083 176.117 -0.119 0.000 1.066 66 I CA 1.315 62.517 61.300 -0.164 0.000 1.324 66 I CB -0.760 37.141 38.000 -0.165 0.000 1.037 66 I HN 0.360 nan 8.210 nan 0.000 0.401 67 C N 0.339 119.564 119.300 -0.124 0.000 2.398 67 C HA -0.215 4.245 4.460 0.001 0.000 0.279 67 C C 2.969 177.922 174.990 -0.062 0.000 1.250 67 C CA 1.076 60.045 59.018 -0.081 0.000 1.786 67 C CB -1.398 26.298 27.740 -0.074 0.000 2.018 67 C HN 0.434 nan 8.230 nan 0.000 0.494 68 R N 0.738 121.195 120.500 -0.072 0.000 2.115 68 R HA -0.101 4.239 4.340 0.001 0.000 0.226 68 R C 2.104 178.381 176.300 -0.039 0.000 1.100 68 R CA 1.268 57.340 56.100 -0.047 0.000 0.980 68 R CB -0.070 30.202 30.300 -0.046 0.000 0.875 68 R HN 0.546 nan 8.270 nan 0.000 0.445 69 K N -0.028 120.342 120.400 -0.050 0.000 2.031 69 K HA -0.066 4.254 4.320 0.001 0.000 0.205 69 K C 1.866 178.446 176.600 -0.033 0.000 1.049 69 K CA 1.270 57.533 56.287 -0.039 0.000 0.939 69 K CB -0.065 32.408 32.500 -0.045 0.000 0.717 69 K HN 0.095 nan 8.250 nan 0.000 0.438 70 R N 1.545 122.021 120.500 -0.039 0.000 2.346 70 R HA 0.055 4.395 4.340 0.001 0.000 0.199 70 R C -0.135 176.149 176.300 -0.025 0.000 1.015 70 R CA 0.240 56.321 56.100 -0.032 0.000 1.058 70 R CB -0.216 30.061 30.300 -0.039 0.000 0.921 70 R HN 0.146 nan 8.270 nan 0.000 0.475 71 K N 0.293 120.679 120.400 -0.024 0.000 2.938 71 K HA -0.204 4.116 4.320 0.001 0.000 0.250 71 K C 0.709 177.302 176.600 -0.013 0.000 0.939 71 K CA 1.094 57.372 56.287 -0.016 0.000 0.694 71 K CB -1.787 30.706 32.500 -0.011 0.000 1.267 71 K HN 0.267 nan 8.250 nan 0.000 0.483 72 V N -2.605 117.299 119.914 -0.017 0.000 3.859 72 V HA 0.407 4.527 4.120 0.001 0.000 0.277 72 V C 0.357 176.447 176.094 -0.007 0.000 1.173 72 V CA -0.612 61.681 62.300 -0.012 0.000 0.872 72 V CB 1.130 32.943 31.823 -0.016 0.000 1.240 72 V HN 0.207 nan 8.190 nan 0.000 0.437 73 K N 0.015 120.414 120.400 -0.003 0.000 2.394 73 K HA 0.455 4.776 4.320 0.001 0.000 0.260 73 K C -1.114 175.493 176.600 0.010 0.000 0.967 73 K CA -0.463 55.828 56.287 0.006 0.000 0.855 73 K CB 1.153 33.659 32.500 0.010 0.000 1.101 73 K HN 0.950 nan 8.250 nan 0.000 0.433 74 C N 4.692 124.003 119.300 0.018 0.000 2.576 74 C HA 0.105 4.565 4.460 0.001 0.000 0.401 74 C C 1.237 176.262 174.990 0.058 0.000 1.314 74 C CA -0.220 58.817 59.018 0.032 0.000 1.855 74 C CB -0.754 27.008 27.740 0.036 0.000 2.537 74 C HN 1.007 nan 8.230 nan 0.000 0.578 75 D N 1.938 122.373 120.400 0.059 0.000 2.348 75 D HA -0.058 4.582 4.640 0.001 0.000 0.216 75 D C 0.988 177.342 176.300 0.089 0.000 0.970 75 D CA 0.420 54.457 54.000 0.061 0.000 0.889 75 D CB -0.144 40.684 40.800 0.047 0.000 0.912 75 D HN 0.789 nan 8.370 nan 0.000 0.524 76 K N -1.126 119.364 120.400 0.150 0.000 3.349 76 K HA -0.206 4.115 4.320 0.001 0.000 0.310 76 K C 0.181 176.860 176.600 0.132 0.000 1.267 76 K CA 0.289 56.701 56.287 0.209 0.000 0.920 76 K CB -1.830 30.747 32.500 0.128 0.000 1.240 76 K HN 0.435 nan 8.250 nan 0.000 0.453 77 L N 1.185 122.482 121.223 0.125 0.000 2.483 77 L HA 0.055 4.395 4.340 0.001 0.000 0.277 77 L C 0.433 177.358 176.870 0.093 0.000 1.248 77 L CA 0.341 55.228 54.840 0.079 0.000 0.825 77 L CB 0.348 42.453 42.059 0.075 0.000 1.096 77 L HN 0.118 nan 8.230 nan 0.000 0.512 78 R N 2.698 123.215 120.500 0.027 0.000 2.744 78 R HA 0.340 4.680 4.340 0.001 0.000 0.279 78 R C -1.768 174.525 176.300 -0.012 0.000 0.977 78 R CA -1.376 54.721 56.100 -0.006 0.000 0.906 78 R CB 1.205 31.444 30.300 -0.101 0.000 1.197 78 R HN 0.528 nan 8.270 nan 0.000 0.463 79 P HA -0.022 nan 4.420 nan 0.000 0.220 79 P C -0.326 176.928 177.300 -0.076 0.000 1.152 79 P CA 1.072 64.088 63.100 -0.139 0.000 0.812 79 P CB 0.488 32.004 31.700 -0.307 0.000 0.792 80 H N 0.411 119.568 119.070 0.144 0.000 2.638 80 H HA 0.190 4.746 4.556 0.001 0.000 0.317 80 H C 0.726 176.099 175.328 0.076 0.000 1.006 80 H CA -1.427 54.686 56.048 0.108 0.000 1.222 80 H CB 0.657 30.436 29.762 0.029 0.000 1.419 80 H HN 0.217 nan 8.280 nan 0.000 0.489 81 C N 2.661 122.092 119.300 0.218 0.000 2.865 81 C HA -0.004 4.457 4.460 0.001 0.000 0.365 81 C C 1.925 176.953 174.990 0.063 0.000 1.330 81 C CA -0.316 58.782 59.018 0.134 0.000 2.106 81 C CB 0.822 28.627 27.740 0.109 0.000 2.590 81 C HN 0.723 nan 8.230 nan 0.000 0.754 82 Q N -0.127 119.699 119.800 0.043 0.000 2.123 82 Q HA -0.092 4.249 4.340 0.001 0.000 0.196 82 Q C 2.261 178.258 176.000 -0.006 0.000 0.958 82 Q CA 1.652 57.465 55.803 0.017 0.000 0.841 82 Q CB -0.688 28.061 28.738 0.018 0.000 0.915 82 Q HN 0.923 nan 8.270 nan 0.000 0.455 83 Q N -0.044 119.752 119.800 -0.006 0.000 2.173 83 Q HA -0.163 4.177 4.340 0.001 0.000 0.208 83 Q C 1.970 177.944 176.000 -0.043 0.000 0.989 83 Q CA 1.724 57.513 55.803 -0.023 0.000 0.872 83 Q CB -0.301 28.422 28.738 -0.026 0.000 0.909 83 Q HN 0.371 nan 8.270 nan 0.000 0.420 84 C N -1.594 117.672 119.300 -0.056 0.000 2.485 84 C HA 0.039 4.499 4.460 0.001 0.000 0.277 84 C C 2.424 177.358 174.990 -0.093 0.000 1.376 84 C CA 0.882 59.848 59.018 -0.087 0.000 1.759 84 C CB -0.828 26.841 27.740 -0.119 0.000 1.970 84 C HN 0.565 nan 8.230 nan 0.000 0.509 85 T N 0.715 115.224 114.554 -0.074 0.000 2.857 85 T HA -0.135 4.216 4.350 0.001 0.000 0.266 85 T C 1.843 176.509 174.700 -0.056 0.000 1.048 85 T CA 1.093 63.146 62.100 -0.077 0.000 1.139 85 T CB -0.139 68.701 68.868 -0.046 0.000 0.874 85 T HN 0.574 nan 8.240 nan 0.000 0.455 86 K N 0.696 121.072 120.400 -0.040 0.000 2.148 86 K HA -0.022 4.299 4.320 0.001 0.000 0.204 86 K C 1.941 178.520 176.600 -0.035 0.000 1.050 86 K CA 1.150 57.418 56.287 -0.031 0.000 0.942 86 K CB -0.069 32.418 32.500 -0.023 0.000 0.724 86 K HN 0.214 nan 8.250 nan 0.000 0.446 87 T N -0.443 114.084 114.554 -0.045 0.000 3.129 87 T HA 0.087 4.437 4.350 0.001 0.000 0.251 87 T C 0.912 175.581 174.700 -0.051 0.000 1.117 87 T CA 0.628 62.701 62.100 -0.045 0.000 1.034 87 T CB 0.465 69.303 68.868 -0.050 0.000 0.968 87 T HN 0.492 nan 8.240 nan 0.000 0.526 88 G N 1.641 110.404 108.800 -0.061 0.000 2.153 88 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 88 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 88 G C 0.633 175.482 174.900 -0.086 0.000 0.994 88 G CA 0.373 45.433 45.100 -0.066 0.000 0.698 88 G HN 0.937 nan 8.290 nan 0.000 0.521 89 V N -3.674 116.174 119.914 -0.110 0.000 2.940 89 V HA 0.785 4.906 4.120 0.001 0.000 0.366 89 V C 1.894 177.859 176.094 -0.215 0.000 1.353 89 V CA 0.414 62.638 62.300 -0.128 0.000 1.232 89 V CB -0.253 31.511 31.823 -0.098 0.000 1.278 89 V HN 1.209 nan 8.190 nan 0.000 0.546 90 A N 1.162 123.799 122.820 -0.305 0.000 1.863 90 A HA -0.264 4.057 4.320 0.001 0.000 0.218 90 A C 1.808 178.886 177.584 -0.844 0.000 1.233 90 A CA 2.469 54.208 52.037 -0.496 0.000 0.655 90 A CB -1.182 17.453 19.000 -0.608 0.000 0.839 90 A HN 0.757 nan 8.150 nan 0.000 0.454 91 H N -0.708 118.031 119.070 -0.551 0.000 2.573 91 H HA 0.151 4.708 4.556 0.001 0.000 0.279 91 H C 0.900 176.032 175.328 -0.326 0.000 1.066 91 H CA 0.663 56.327 56.048 -0.641 0.000 1.179 91 H CB -0.392 29.259 29.762 -0.185 0.000 1.303 91 H HN 0.398 nan 8.280 nan 0.000 0.626 92 L N -0.575 120.513 121.223 -0.225 0.000 2.858 92 L HA 0.135 4.475 4.340 0.001 0.000 0.251 92 L C 0.510 177.334 176.870 -0.077 0.000 1.149 92 L CA -0.159 54.646 54.840 -0.059 0.000 0.955 92 L CB 1.043 43.062 42.059 -0.067 0.000 1.289 92 L HN 0.152 nan 8.230 nan 0.000 0.542 93 C N 2.378 121.589 119.300 -0.148 0.000 2.394 93 C HA 0.450 4.911 4.460 0.001 0.000 0.362 93 C C 0.047 175.104 174.990 0.113 0.000 1.268 93 C CA -0.189 58.769 59.018 -0.101 0.000 1.828 93 C CB -1.074 26.644 27.740 -0.037 0.000 2.442 93 C HN 0.499 nan 8.230 nan 0.000 0.549 94 H N 3.232 122.244 119.070 -0.095 0.000 3.037 94 H HA 0.467 5.024 4.556 0.001 0.000 0.355 94 H C -2.056 173.116 175.328 -0.259 0.000 1.263 94 H CA -0.629 55.397 56.048 -0.036 0.000 1.129 94 H CB 0.712 30.513 29.762 0.066 0.000 1.861 94 H HN 0.559 nan 8.280 nan 0.000 0.546 95 Y N 0.476 120.896 120.300 0.200 0.000 2.567 95 Y HA 0.423 4.973 4.550 0.001 0.000 0.333 95 Y C 0.790 176.757 175.900 0.112 0.000 1.106 95 Y CA -1.326 56.840 58.100 0.108 0.000 1.157 95 Y CB 1.606 40.095 38.460 0.048 0.000 1.277 95 Y HN 0.395 nan 8.280 nan 0.000 0.490 96 M N 1.308 121.031 119.600 0.204 0.000 2.216 96 M HA 0.225 4.705 4.480 0.001 0.000 0.356 96 M C -0.316 175.989 176.300 0.008 0.000 1.205 96 M CA -0.316 55.038 55.300 0.091 0.000 1.122 96 M CB 0.699 33.330 32.600 0.052 0.000 1.571 96 M HN 0.629 nan 8.290 nan 0.000 0.464 97 E N 2.881 123.059 120.200 -0.037 0.000 2.480 97 E HA -0.031 4.320 4.350 0.001 0.000 0.258 97 E C -0.417 176.053 176.600 -0.216 0.000 0.984 97 E CA 0.153 56.483 56.400 -0.116 0.000 0.930 97 E CB 0.561 30.203 29.700 -0.097 0.000 0.936 97 E HN 0.371 nan 8.360 nan 0.000 0.466 98 Q N 1.750 121.307 119.800 -0.405 0.000 2.259 98 Q HA 0.085 4.426 4.340 0.001 0.000 0.246 98 Q C 0.994 176.619 176.000 -0.626 0.000 0.920 98 Q CA -0.012 55.367 55.803 -0.706 0.000 0.895 98 Q CB 1.397 29.223 28.738 -1.520 0.000 1.220 98 Q HN 0.508 nan 8.270 nan 0.000 0.439 99 T N 1.611 115.869 114.554 -0.492 0.000 2.708 99 T HA -0.110 4.240 4.350 0.001 0.000 0.266 99 T C 1.156 175.761 174.700 -0.158 0.000 1.037 99 T CA 1.352 63.313 62.100 -0.232 0.000 1.146 99 T CB -0.110 68.712 68.868 -0.076 0.000 0.865 99 T HN 0.741 nan 8.240 nan 0.000 0.435 100 W N 1.101 122.405 121.300 0.007 0.000 3.223 100 W HA 0.501 5.161 4.660 0.001 0.000 0.249 100 W C 0.942 177.461 176.519 0.000 0.000 1.331 100 W CA 0.148 57.495 57.345 0.003 0.000 1.522 100 W CB -0.831 28.631 29.460 0.002 0.000 1.098 100 W HN 0.244 nan 8.180 nan 0.000 0.729 101 A N -0.242 122.560 122.820 -0.029 0.000 2.548 101 A HA 0.073 4.393 4.320 0.001 0.000 0.236 101 A C 1.798 179.363 177.584 -0.032 0.000 1.246 101 A CA -0.187 51.854 52.037 0.007 0.000 0.993 101 A CB 0.020 18.921 19.000 -0.166 0.000 1.209 101 A HN -0.016 nan 8.150 nan 0.000 0.570 102 E N 1.055 121.222 120.200 -0.055 0.000 2.114 102 E HA -0.278 4.072 4.350 0.001 0.000 0.199 102 E C 1.562 178.156 176.600 -0.009 0.000 1.008 102 E CA 1.736 58.112 56.400 -0.039 0.000 0.810 102 E CB -0.224 29.457 29.700 -0.032 0.000 0.739 102 E HN 0.832 nan 8.360 nan 0.000 0.456 103 E N 0.382 120.591 120.200 0.015 0.000 2.012 103 E HA -0.184 4.167 4.350 0.001 0.000 0.197 103 E C 2.072 178.685 176.600 0.022 0.000 1.007 103 E CA 1.212 57.626 56.400 0.023 0.000 0.816 103 E CB -0.115 29.609 29.700 0.040 0.000 0.762 103 E HN 0.207 nan 8.360 nan 0.000 0.451 104 A N 0.719 123.561 122.820 0.037 0.000 1.948 104 A HA -0.261 4.059 4.320 0.001 0.000 0.220 104 A C 2.000 179.592 177.584 0.013 0.000 1.177 104 A CA 1.980 54.037 52.037 0.034 0.000 0.636 104 A CB -0.610 18.426 19.000 0.060 0.000 0.815 104 A HN 0.296 nan 8.150 nan 0.000 0.449 105 E N 0.023 120.224 120.200 0.001 0.000 2.017 105 E HA -0.181 4.170 4.350 0.001 0.000 0.193 105 E C 2.026 178.620 176.600 -0.010 0.000 0.997 105 E CA 1.760 58.152 56.400 -0.014 0.000 0.804 105 E CB -0.251 29.429 29.700 -0.033 0.000 0.757 105 E HN 0.594 nan 8.360 nan 0.000 0.448 106 K N 0.336 120.731 120.400 -0.008 0.000 2.044 106 K HA -0.234 4.087 4.320 0.001 0.000 0.210 106 K C 2.071 178.669 176.600 -0.003 0.000 1.049 106 K CA 1.893 58.176 56.287 -0.006 0.000 0.927 106 K CB -0.135 32.363 32.500 -0.004 0.000 0.713 106 K HN 0.155 nan 8.250 nan 0.000 0.443 107 E N 0.274 120.475 120.200 0.001 0.000 2.153 107 E HA -0.204 4.146 4.350 0.001 0.000 0.194 107 E C 1.985 178.585 176.600 -0.000 0.000 0.988 107 E CA 0.968 57.369 56.400 0.002 0.000 0.811 107 E CB -0.040 29.664 29.700 0.007 0.000 0.746 107 E HN 0.228 nan 8.360 nan 0.000 0.466 108 L N 0.788 122.010 121.223 -0.002 0.000 2.027 108 L HA -0.141 4.199 4.340 0.001 0.000 0.206 108 L C 2.025 178.891 176.870 -0.006 0.000 1.074 108 L CA 1.380 56.217 54.840 -0.005 0.000 0.745 108 L CB -0.262 41.792 42.059 -0.008 0.000 0.898 108 L HN 0.103 nan 8.230 nan 0.000 0.433 109 L N -0.306 120.913 121.223 -0.007 0.000 1.970 109 L HA -0.294 4.046 4.340 0.001 0.000 0.212 109 L C 2.701 179.568 176.870 -0.006 0.000 1.071 109 L CA 2.003 56.838 54.840 -0.008 0.000 0.751 109 L CB -0.680 41.374 42.059 -0.009 0.000 0.889 109 L HN 0.321 nan 8.230 nan 0.000 0.432 110 K N -0.048 120.350 120.400 -0.005 0.000 2.059 110 K HA -0.287 4.033 4.320 0.001 0.000 0.212 110 K C 1.734 178.332 176.600 -0.003 0.000 1.050 110 K CA 2.319 58.604 56.287 -0.003 0.000 0.927 110 K CB -0.122 32.377 32.500 -0.002 0.000 0.714 110 K HN 0.232 nan 8.250 nan 0.000 0.447 111 D N 0.252 120.651 120.400 -0.003 0.000 2.104 111 D HA -0.136 4.504 4.640 0.001 0.000 0.194 111 D C 1.738 178.036 176.300 -0.003 0.000 0.994 111 D CA 1.015 55.014 54.000 -0.002 0.000 0.830 111 D CB -0.246 40.553 40.800 -0.002 0.000 0.959 111 D HN 0.263 nan 8.370 nan 0.000 0.452 112 N N 0.431 119.129 118.700 -0.004 0.000 2.142 112 N HA -0.136 4.605 4.740 0.001 0.000 0.186 112 N C 1.707 177.214 175.510 -0.004 0.000 1.023 112 N CA 0.566 53.613 53.050 -0.005 0.000 0.852 112 N CB -0.199 38.285 38.487 -0.006 0.000 0.998 112 N HN 0.401 nan 8.380 nan 0.000 0.424 113 E N 0.816 121.013 120.200 -0.005 0.000 2.077 113 E HA -0.113 4.237 4.350 0.001 0.000 0.193 113 E C 1.996 178.594 176.600 -0.003 0.000 0.989 113 E CA 0.553 56.951 56.400 -0.004 0.000 0.800 113 E CB -0.014 29.684 29.700 -0.004 0.000 0.746 113 E HN 0.056 nan 8.360 nan 0.000 0.452 114 L N 0.987 122.208 121.223 -0.003 0.000 2.131 114 L HA -0.086 4.255 4.340 0.001 0.000 0.210 114 L C 2.411 179.280 176.870 -0.002 0.000 1.092 114 L CA 2.199 57.038 54.840 -0.002 0.000 0.759 114 L CB -0.737 41.321 42.059 -0.002 0.000 0.903 114 L HN 0.237 nan 8.230 nan 0.000 0.435 115 K N -1.097 119.301 120.400 -0.002 0.000 2.007 115 K HA -0.150 4.170 4.320 0.001 0.000 0.206 115 K C 2.390 178.989 176.600 -0.002 0.000 1.047 115 K CA 1.229 57.515 56.287 -0.002 0.000 0.937 115 K CB -0.154 32.344 32.500 -0.002 0.000 0.718 115 K HN 0.274 nan 8.250 nan 0.000 0.438 116 K N 0.885 121.283 120.400 -0.003 0.000 2.147 116 K HA -0.092 4.229 4.320 0.001 0.000 0.205 116 K C 2.128 178.727 176.600 -0.003 0.000 1.049 116 K CA 0.975 57.261 56.287 -0.003 0.000 0.936 116 K CB -0.186 32.312 32.500 -0.004 0.000 0.722 116 K HN 0.262 nan 8.250 nan 0.000 0.446 117 L N 0.212 121.433 121.223 -0.003 0.000 2.156 117 L HA -0.108 4.233 4.340 0.001 0.000 0.208 117 L C 2.508 179.377 176.870 -0.002 0.000 1.095 117 L CA 0.985 55.823 54.840 -0.002 0.000 0.770 117 L CB -0.188 41.870 42.059 -0.003 0.000 0.914 117 L HN 0.128 nan 8.230 nan 0.000 0.439 118 R N -0.229 120.270 120.500 -0.002 0.000 2.115 118 R HA -0.134 4.206 4.340 0.001 0.000 0.226 118 R C 2.089 178.388 176.300 -0.001 0.000 1.100 118 R CA 1.057 57.157 56.100 -0.001 0.000 0.980 118 R CB -0.087 30.212 30.300 -0.001 0.000 0.875 118 R HN 0.397 nan 8.270 nan 0.000 0.445 119 E N 0.150 120.349 120.200 -0.002 0.000 2.072 119 E HA -0.152 4.198 4.350 0.001 0.000 0.191 119 E C 2.014 178.613 176.600 -0.002 0.000 0.985 119 E CA 0.765 57.164 56.400 -0.001 0.000 0.801 119 E CB 0.069 29.768 29.700 -0.002 0.000 0.750 119 E HN 0.152 nan 8.360 nan 0.000 0.452 120 R N 0.516 121.014 120.500 -0.002 0.000 2.193 120 R HA -0.022 4.319 4.340 0.001 0.000 0.213 120 R C 2.163 178.462 176.300 -0.002 0.000 1.055 120 R CA 0.326 56.425 56.100 -0.002 0.000 0.995 120 R CB 0.102 30.401 30.300 -0.002 0.000 0.893 120 R HN 0.083 nan 8.270 nan 0.000 0.459 121 V N 0.803 120.716 119.914 -0.002 0.000 2.809 121 V HA -0.146 3.974 4.120 0.001 0.000 0.256 121 V C 1.463 177.556 176.094 -0.001 0.000 1.080 121 V CA 1.692 63.991 62.300 -0.001 0.000 1.102 121 V CB -0.133 31.689 31.823 -0.001 0.000 0.705 121 V HN 0.300 nan 8.190 nan 0.000 0.475 122 K N -0.591 119.808 120.400 -0.001 0.000 2.128 122 K HA 0.001 4.321 4.320 0.001 0.000 0.202 122 K C 2.404 179.003 176.600 -0.001 0.000 1.050 122 K CA 1.153 57.440 56.287 -0.001 0.000 0.966 122 K CB -0.235 32.264 32.500 -0.001 0.000 0.759 122 K HN 0.404 nan 8.250 nan 0.000 0.454 123 S N 1.129 116.828 115.700 -0.001 0.000 2.383 123 S HA -0.086 4.384 4.470 0.001 0.000 0.229 123 S C 1.849 176.449 174.600 -0.001 0.000 1.030 123 S CA 1.084 59.283 58.200 -0.001 0.000 1.002 123 S CB -0.122 63.077 63.200 -0.001 0.000 0.829 123 S HN 0.149 nan 8.310 nan 0.000 0.467 124 L N 0.752 121.974 121.223 -0.001 0.000 2.049 124 L HA 0.009 4.350 4.340 0.001 0.000 0.203 124 L C 2.639 179.508 176.870 -0.001 0.000 1.074 124 L CA 1.315 56.154 54.840 -0.001 0.000 0.749 124 L CB -0.617 41.441 42.059 -0.001 0.000 0.907 124 L HN 0.287 nan 8.230 nan 0.000 0.439 125 E N 0.369 120.568 120.200 -0.001 0.000 2.065 125 E HA -0.297 4.054 4.350 0.001 0.000 0.201 125 E C 2.192 178.792 176.600 -0.001 0.000 1.016 125 E CA 1.625 58.024 56.400 -0.001 0.000 0.818 125 E CB -0.084 29.616 29.700 -0.001 0.000 0.749 125 E HN 0.375 nan 8.360 nan 0.000 0.453 126 K N -0.029 120.371 120.400 -0.001 0.000 2.002 126 K HA -0.091 4.230 4.320 0.001 0.000 0.209 126 K C 2.181 178.781 176.600 -0.001 0.000 1.048 126 K CA 1.594 57.880 56.287 -0.001 0.000 0.930 126 K CB -0.232 32.268 32.500 -0.001 0.000 0.714 126 K HN 0.053 nan 8.250 nan 0.000 0.438 127 T N 1.955 116.509 114.554 -0.001 0.000 3.139 127 T HA -0.054 4.296 4.350 0.001 0.000 0.267 127 T C 1.165 175.864 174.700 -0.001 0.000 1.164 127 T CA 0.561 62.660 62.100 -0.001 0.000 1.075 127 T CB 0.060 68.928 68.868 -0.001 0.000 0.904 127 T HN 0.096 nan 8.240 nan 0.000 0.540 128 L N 1.424 122.646 121.223 -0.001 0.000 2.640 128 L HA 0.314 4.654 4.340 0.001 0.000 0.230 128 L C 0.669 177.539 176.870 -0.001 0.000 1.123 128 L CA 0.331 55.171 54.840 -0.001 0.000 0.900 128 L CB -0.529 41.530 42.059 -0.001 0.000 1.146 128 L HN 0.289 nan 8.230 nan 0.000 0.484 129 S N 0.000 115.700 115.700 -0.001 0.000 2.498 129 S HA 0.000 4.470 4.470 0.001 0.000 0.327 129 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 129 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517