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 1gd2_1_F DATA FIRST_RESID 77 DATA SEQUENCE EPSSKRKAQN RAAQRAFRKR KEDHLKALET QVVTLKELHS STTLENDQLR DATA SEQUENCE QKVRQLEEEL RILK 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 77 E HA 0.000 nan 4.350 nan 0.000 0.291 77 E C 0.000 176.596 176.600 -0.006 0.000 1.382 77 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 77 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 78 P HA 0.104 nan 4.420 nan 0.000 0.267 78 P C -0.718 176.579 177.300 -0.006 0.000 1.200 78 P CA -0.238 62.857 63.100 -0.008 0.000 0.772 78 P CB 0.618 32.313 31.700 -0.009 0.000 0.855 79 S N -0.041 115.655 115.700 -0.005 0.000 2.596 79 S HA 0.020 4.490 4.470 -0.000 0.000 0.260 79 S C 1.497 176.095 174.600 -0.004 0.000 1.336 79 S CA 0.050 58.248 58.200 -0.004 0.000 0.993 79 S CB 0.822 64.020 63.200 -0.004 0.000 0.923 79 S HN 0.459 nan 8.310 nan 0.000 0.567 80 S N 0.812 116.510 115.700 -0.003 0.000 2.383 80 S HA -0.141 4.328 4.470 -0.000 0.000 0.229 80 S C 1.706 176.305 174.600 -0.002 0.000 1.030 80 S CA 1.504 59.703 58.200 -0.002 0.000 1.002 80 S CB -0.586 62.614 63.200 -0.001 0.000 0.829 80 S HN 0.745 nan 8.310 nan 0.000 0.467 81 K N 0.155 120.553 120.400 -0.002 0.000 2.103 81 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 81 K C 2.424 179.022 176.600 -0.002 0.000 1.052 81 K CA 1.223 57.509 56.287 -0.002 0.000 0.945 81 K CB -0.151 32.349 32.500 -0.001 0.000 0.722 81 K HN 0.174 nan 8.250 nan 0.000 0.443 82 R N 1.855 122.353 120.500 -0.004 0.000 2.090 82 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 82 R C 1.705 178.001 176.300 -0.007 0.000 1.110 82 R CA 1.545 57.642 56.100 -0.006 0.000 0.973 82 R CB 0.030 30.326 30.300 -0.008 0.000 0.869 82 R HN 0.002 nan 8.270 nan 0.000 0.440 83 K N -0.197 120.199 120.400 -0.006 0.000 2.032 83 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 83 K C 2.071 178.669 176.600 -0.004 0.000 1.048 83 K CA 1.614 57.897 56.287 -0.006 0.000 0.927 83 K CB -0.284 32.213 32.500 -0.004 0.000 0.712 83 K HN 0.279 nan 8.250 nan 0.000 0.441 84 A N 1.275 124.094 122.820 -0.002 0.000 1.933 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 84 A C 2.119 179.704 177.584 0.002 0.000 1.175 84 A CA 1.646 53.683 52.037 0.001 0.000 0.628 84 A CB -0.529 18.472 19.000 0.001 0.000 0.814 84 A HN 0.406 nan 8.150 nan 0.000 0.444 85 Q N -0.466 119.334 119.800 -0.000 0.000 2.079 85 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 85 Q C 1.762 177.761 176.000 -0.002 0.000 0.974 85 Q CA 1.519 57.322 55.803 0.000 0.000 0.840 85 Q CB -0.152 28.585 28.738 -0.002 0.000 0.898 85 Q HN 0.633 nan 8.270 nan 0.000 0.430 86 N N 0.466 119.162 118.700 -0.008 0.000 2.166 86 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 86 N C 1.677 177.182 175.510 -0.008 0.000 1.019 86 N CA 1.134 54.175 53.050 -0.015 0.000 0.856 86 N CB -0.132 38.343 38.487 -0.021 0.000 0.993 86 N HN 0.270 nan 8.380 nan 0.000 0.426 87 R N 0.591 121.090 120.500 -0.001 0.000 2.073 87 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 87 R C 2.191 178.501 176.300 0.016 0.000 1.134 87 R CA 1.309 57.413 56.100 0.006 0.000 0.952 87 R CB -0.305 29.999 30.300 0.006 0.000 0.850 87 R HN 0.168 nan 8.270 nan 0.000 0.433 88 A N 1.209 124.038 122.820 0.015 0.000 1.898 88 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 88 A C 2.352 179.956 177.584 0.034 0.000 1.181 88 A CA 1.582 53.633 52.037 0.022 0.000 0.620 88 A CB -0.551 18.460 19.000 0.017 0.000 0.819 88 A HN 0.392 nan 8.150 nan 0.000 0.442 89 A N -1.166 121.671 122.820 0.028 0.000 1.969 89 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 89 A C 2.125 179.753 177.584 0.073 0.000 1.169 89 A CA 2.019 54.081 52.037 0.041 0.000 0.635 89 A CB -0.385 18.622 19.000 0.012 0.000 0.810 89 A HN 0.519 nan 8.150 nan 0.000 0.445 90 Q N -0.215 119.614 119.800 0.049 0.000 2.137 90 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 90 Q C 2.156 178.230 176.000 0.123 0.000 0.960 90 Q CA 1.560 57.408 55.803 0.074 0.000 0.847 90 Q CB -0.292 28.458 28.738 0.021 0.000 0.915 90 Q HN 0.649 nan 8.270 nan 0.000 0.448 91 R N -0.567 119.980 120.500 0.079 0.000 2.073 91 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 91 R C 1.913 178.260 176.300 0.077 0.000 1.134 91 R CA 1.473 57.613 56.100 0.067 0.000 0.952 91 R CB -0.386 29.940 30.300 0.042 0.000 0.850 91 R HN 0.307 nan 8.270 nan 0.000 0.433 92 A N 0.428 123.299 122.820 0.085 0.000 1.898 92 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 92 A C 2.010 179.651 177.584 0.096 0.000 1.181 92 A CA 1.201 53.283 52.037 0.076 0.000 0.620 92 A CB -0.790 18.252 19.000 0.071 0.000 0.819 92 A HN 0.529 nan 8.150 nan 0.000 0.442 93 F N 0.324 120.273 119.950 -0.001 0.000 2.134 93 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 93 F C 2.396 178.197 175.800 0.001 0.000 1.097 93 F CA 1.994 59.992 58.000 -0.003 0.000 1.264 93 F CB -0.181 38.816 39.000 -0.006 0.000 1.001 93 F HN 0.128 nan 8.300 nan 0.000 0.479 94 R N 0.455 121.069 120.500 0.189 0.000 2.081 94 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 94 R C 2.395 178.683 176.300 -0.020 0.000 1.131 94 R CA 1.852 58.008 56.100 0.092 0.000 0.960 94 R CB -0.299 30.073 30.300 0.120 0.000 0.856 94 R HN 0.292 nan 8.270 nan 0.000 0.436 95 K N 0.254 120.647 120.400 -0.011 0.000 2.057 95 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 95 K C 2.049 178.611 176.600 -0.063 0.000 1.050 95 K CA 1.255 57.527 56.287 -0.025 0.000 0.935 95 K CB 0.056 32.553 32.500 -0.005 0.000 0.715 95 K HN 0.076 nan 8.250 nan 0.000 0.439 96 R N 0.336 120.765 120.500 -0.117 0.000 2.096 96 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 96 R C 2.205 178.403 176.300 -0.169 0.000 1.127 96 R CA 1.230 57.241 56.100 -0.149 0.000 0.968 96 R CB -0.020 30.154 30.300 -0.210 0.000 0.861 96 R HN 0.088 nan 8.270 nan 0.000 0.440 97 K N 0.444 120.686 120.400 -0.262 0.000 2.097 97 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 97 K C 1.884 178.460 176.600 -0.041 0.000 1.050 97 K CA 0.938 57.115 56.287 -0.185 0.000 0.938 97 K CB 0.035 32.397 32.500 -0.230 0.000 0.718 97 K HN 0.142 nan 8.250 nan 0.000 0.442 98 E N 1.271 121.446 120.200 -0.042 0.000 2.072 98 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 98 E C 1.649 178.243 176.600 -0.009 0.000 0.985 98 E CA 1.033 57.424 56.400 -0.016 0.000 0.801 98 E CB -0.116 29.576 29.700 -0.013 0.000 0.750 98 E HN 0.222 nan 8.360 nan 0.000 0.452 99 D N -0.435 119.960 120.400 -0.009 0.000 2.117 99 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 99 D C 1.972 178.279 176.300 0.012 0.000 0.987 99 D CA 1.227 55.225 54.000 -0.002 0.000 0.829 99 D CB -0.441 40.357 40.800 -0.002 0.000 0.961 99 D HN 0.314 nan 8.370 nan 0.000 0.460 100 H N 0.031 119.061 119.070 -0.066 0.000 2.387 100 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 100 H C 1.951 177.252 175.328 -0.046 0.000 1.090 100 H CA 1.007 57.019 56.048 -0.060 0.000 1.332 100 H CB -0.245 29.469 29.762 -0.081 0.000 1.386 100 H HN 0.042 nan 8.280 nan 0.000 0.516 101 L N 0.825 122.011 121.223 -0.061 0.000 2.027 101 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 101 L C 1.926 178.730 176.870 -0.110 0.000 1.074 101 L CA 1.823 56.606 54.840 -0.094 0.000 0.745 101 L CB -0.488 41.558 42.059 -0.022 0.000 0.898 101 L HN 0.153 nan 8.230 nan 0.000 0.433 102 K N -0.523 119.832 120.400 -0.075 0.000 2.148 102 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 102 K C 2.042 178.593 176.600 -0.081 0.000 1.050 102 K CA 1.127 57.377 56.287 -0.062 0.000 0.942 102 K CB -0.331 32.146 32.500 -0.038 0.000 0.724 102 K HN 0.468 nan 8.250 nan 0.000 0.446 103 A N 1.116 123.870 122.820 -0.111 0.000 1.968 103 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 103 A C 2.030 179.522 177.584 -0.153 0.000 1.169 103 A CA 1.033 53.000 52.037 -0.116 0.000 0.638 103 A CB -0.393 18.542 19.000 -0.108 0.000 0.812 103 A HN 0.138 nan 8.150 nan 0.000 0.446 104 L N -0.743 120.342 121.223 -0.231 0.000 2.131 104 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 104 L C 2.494 179.296 176.870 -0.113 0.000 1.087 104 L CA 0.809 55.527 54.840 -0.202 0.000 0.767 104 L CB -0.418 41.483 42.059 -0.265 0.000 0.917 104 L HN 0.322 nan 8.230 nan 0.000 0.441 105 E N -0.176 119.967 120.200 -0.095 0.000 2.110 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 105 E C 2.123 178.695 176.600 -0.046 0.000 0.988 105 E CA 1.688 58.053 56.400 -0.059 0.000 0.804 105 E CB -0.290 29.381 29.700 -0.048 0.000 0.745 105 E HN 0.446 nan 8.360 nan 0.000 0.458 106 T N 1.404 115.928 114.554 -0.050 0.000 2.942 106 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 106 T C 1.925 176.605 174.700 -0.034 0.000 1.062 106 T CA 0.758 62.836 62.100 -0.036 0.000 1.139 106 T CB -0.032 68.815 68.868 -0.035 0.000 0.883 106 T HN 0.175 nan 8.240 nan 0.000 0.468 107 Q N 0.654 120.426 119.800 -0.046 0.000 2.084 107 Q HA -0.097 4.242 4.340 -0.000 0.000 0.202 107 Q C 2.760 178.743 176.000 -0.029 0.000 0.978 107 Q CA 1.625 57.405 55.803 -0.038 0.000 0.844 107 Q CB -0.482 28.226 28.738 -0.050 0.000 0.898 107 Q HN 0.599 nan 8.270 nan 0.000 0.426 108 V N -2.616 117.278 119.914 -0.033 0.000 2.343 108 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 108 V C 2.124 178.211 176.094 -0.011 0.000 1.051 108 V CA 1.461 63.747 62.300 -0.023 0.000 1.036 108 V CB -0.913 30.894 31.823 -0.026 0.000 0.654 108 V HN 0.092 nan 8.190 nan 0.000 0.451 109 V N 0.914 120.820 119.914 -0.013 0.000 2.358 109 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 109 V C 2.796 178.891 176.094 0.001 0.000 1.047 109 V CA 2.673 64.970 62.300 -0.005 0.000 1.035 109 V CB -1.212 30.605 31.823 -0.009 0.000 0.658 109 V HN 0.638 nan 8.190 nan 0.000 0.452 110 T N 0.338 114.890 114.554 -0.003 0.000 2.737 110 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 110 T C 1.832 176.539 174.700 0.012 0.000 1.038 110 T CA 1.328 63.429 62.100 0.002 0.000 1.144 110 T CB -0.279 68.586 68.868 -0.004 0.000 0.866 110 T HN 0.278 nan 8.240 nan 0.000 0.434 111 L N 0.315 121.544 121.223 0.009 0.000 2.456 111 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 111 L C 2.477 179.377 176.870 0.049 0.000 1.148 111 L CA 1.030 55.882 54.840 0.020 0.000 0.825 111 L CB -0.266 41.793 42.059 -0.000 0.000 0.937 111 L HN 0.186 nan 8.230 nan 0.000 0.450 112 K N -0.258 120.168 120.400 0.043 0.000 2.166 112 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 112 K C 1.842 178.484 176.600 0.070 0.000 1.052 112 K CA 0.735 57.063 56.287 0.069 0.000 0.969 112 K CB 0.198 32.722 32.500 0.040 0.000 0.761 112 K HN 0.322 nan 8.250 nan 0.000 0.459 113 E N 0.868 121.091 120.200 0.039 0.000 2.158 113 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 113 E C 1.945 178.559 176.600 0.024 0.000 0.982 113 E CA 0.504 56.917 56.400 0.022 0.000 0.823 113 E CB 0.123 29.829 29.700 0.011 0.000 0.766 113 E HN 0.172 nan 8.360 nan 0.000 0.468 114 L N 0.460 121.707 121.223 0.040 0.000 2.093 114 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 114 L C 2.584 179.495 176.870 0.069 0.000 1.085 114 L CA 1.224 56.089 54.840 0.043 0.000 0.755 114 L CB -0.135 41.950 42.059 0.043 0.000 0.904 114 L HN 0.233 nan 8.230 nan 0.000 0.435 115 H N -1.569 117.498 119.070 -0.005 0.000 2.363 115 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 115 H C 2.406 177.732 175.328 -0.004 0.000 1.074 115 H CA 1.661 57.707 56.048 -0.004 0.000 1.354 115 H CB 0.092 29.851 29.762 -0.004 0.000 1.397 115 H HN 0.131 nan 8.280 nan 0.000 0.516 116 S N -0.933 114.695 115.700 -0.120 0.000 2.423 116 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 116 S C 2.233 176.757 174.600 -0.126 0.000 1.014 116 S CA 1.271 59.376 58.200 -0.158 0.000 0.965 116 S CB -0.421 62.748 63.200 -0.053 0.000 0.785 116 S HN 0.704 nan 8.310 nan 0.000 0.495 117 S N 0.267 115.919 115.700 -0.080 0.000 2.441 117 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 117 S C 2.040 176.605 174.600 -0.057 0.000 1.043 117 S CA 1.151 59.319 58.200 -0.054 0.000 0.948 117 S CB -1.028 62.156 63.200 -0.026 0.000 0.810 117 S HN 0.664 nan 8.310 nan 0.000 0.504 118 T N -0.936 113.584 114.554 -0.057 0.000 2.951 118 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 118 T C 1.740 176.401 174.700 -0.066 0.000 1.073 118 T CA 1.585 63.662 62.100 -0.038 0.000 1.134 118 T CB -1.114 67.755 68.868 0.001 0.000 0.884 118 T HN 0.369 nan 8.240 nan 0.000 0.479 119 T N 1.666 116.134 114.554 -0.144 0.000 3.023 119 T HA 0.207 4.557 4.350 -0.000 0.000 0.266 119 T C 1.606 176.244 174.700 -0.102 0.000 1.093 119 T CA 0.534 62.540 62.100 -0.158 0.000 1.129 119 T CB -0.260 68.407 68.868 -0.334 0.000 0.899 119 T HN 0.229 nan 8.240 nan 0.000 0.491 120 L N 1.225 122.393 121.223 -0.091 0.000 2.179 120 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 120 L C 2.250 179.095 176.870 -0.040 0.000 1.096 120 L CA 1.602 56.406 54.840 -0.060 0.000 0.779 120 L CB -0.313 41.715 42.059 -0.053 0.000 0.922 120 L HN 0.157 nan 8.230 nan 0.000 0.443 121 E N -0.956 119.222 120.200 -0.038 0.000 2.208 121 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 121 E C 1.424 178.011 176.600 -0.020 0.000 0.988 121 E CA 0.695 57.080 56.400 -0.024 0.000 0.828 121 E CB 0.129 29.818 29.700 -0.020 0.000 0.763 121 E HN 0.513 nan 8.360 nan 0.000 0.478 122 N N 1.047 119.732 118.700 -0.025 0.000 2.354 122 N HA -0.096 4.643 4.740 -0.000 0.000 0.179 122 N C 0.989 176.489 175.510 -0.016 0.000 1.021 122 N CA 0.874 53.914 53.050 -0.017 0.000 0.887 122 N CB -0.055 38.422 38.487 -0.016 0.000 0.974 122 N HN 0.191 nan 8.380 nan 0.000 0.437 123 D N 0.845 121.232 120.400 -0.022 0.000 2.117 123 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 123 D C 1.768 178.060 176.300 -0.014 0.000 0.982 123 D CA 0.933 54.922 54.000 -0.019 0.000 0.828 123 D CB -0.157 40.629 40.800 -0.023 0.000 0.967 123 D HN 0.374 nan 8.370 nan 0.000 0.464 124 Q N -0.168 119.623 119.800 -0.015 0.000 2.172 124 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 124 Q C 2.277 178.272 176.000 -0.009 0.000 0.964 124 Q CA 0.536 56.332 55.803 -0.012 0.000 0.855 124 Q CB 0.159 28.889 28.738 -0.012 0.000 0.918 124 Q HN 0.302 nan 8.270 nan 0.000 0.444 125 L N -0.248 120.970 121.223 -0.009 0.000 2.270 125 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 125 L C 2.255 179.122 176.870 -0.005 0.000 1.104 125 L CA 0.607 55.443 54.840 -0.006 0.000 0.804 125 L CB -0.117 41.938 42.059 -0.005 0.000 0.937 125 L HN 0.130 nan 8.230 nan 0.000 0.450 126 R N -0.093 120.404 120.500 -0.005 0.000 2.153 126 R HA -0.096 4.244 4.340 -0.000 0.000 0.218 126 R C 2.518 178.816 176.300 -0.004 0.000 1.072 126 R CA 1.232 57.330 56.100 -0.004 0.000 0.990 126 R CB -0.196 30.102 30.300 -0.004 0.000 0.889 126 R HN 0.425 nan 8.270 nan 0.000 0.452 127 Q N 1.328 121.125 119.800 -0.005 0.000 2.245 127 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 127 Q C 1.860 177.858 176.000 -0.004 0.000 0.955 127 Q CA 1.657 57.458 55.803 -0.005 0.000 0.870 127 Q CB -0.164 28.570 28.738 -0.006 0.000 0.945 127 Q HN 0.112 nan 8.270 nan 0.000 0.461 128 K N -0.359 120.039 120.400 -0.004 0.000 2.228 128 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 128 K C 1.753 178.351 176.600 -0.003 0.000 1.051 128 K CA 1.249 57.534 56.287 -0.003 0.000 0.960 128 K CB -0.149 32.348 32.500 -0.004 0.000 0.743 128 K HN 0.289 nan 8.250 nan 0.000 0.458 129 V N 0.470 120.383 119.914 -0.002 0.000 2.535 129 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 129 V C 2.729 178.822 176.094 -0.001 0.000 1.045 129 V CA 1.997 64.296 62.300 -0.002 0.000 1.058 129 V CB -0.398 31.424 31.823 -0.001 0.000 0.689 129 V HN 0.476 nan 8.190 nan 0.000 0.461 130 R N -0.089 120.410 120.500 -0.002 0.000 2.189 130 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 130 R C 2.013 178.313 176.300 -0.002 0.000 1.092 130 R CA 1.713 57.812 56.100 -0.001 0.000 0.989 130 R CB -0.870 29.429 30.300 -0.002 0.000 0.876 130 R HN 0.714 nan 8.270 nan 0.000 0.457 131 Q N -0.515 119.284 119.800 -0.002 0.000 2.062 131 Q HA -0.002 4.338 4.340 -0.000 0.000 0.196 131 Q C 1.689 177.688 176.000 -0.001 0.000 0.967 131 Q CA 1.123 56.925 55.803 -0.002 0.000 0.832 131 Q CB 0.036 28.773 28.738 -0.002 0.000 0.899 131 Q HN 0.440 nan 8.270 nan 0.000 0.442 132 L N 1.205 122.427 121.223 -0.001 0.000 2.217 132 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 132 L C 1.944 178.814 176.870 -0.001 0.000 1.107 132 L CA 1.490 56.330 54.840 -0.001 0.000 0.783 132 L CB -0.325 41.733 42.059 -0.001 0.000 0.919 132 L HN 0.233 nan 8.230 nan 0.000 0.442 133 E N -0.801 119.398 120.200 -0.001 0.000 2.152 133 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 133 E C 1.847 178.446 176.600 -0.001 0.000 0.983 133 E CA 0.844 57.243 56.400 -0.001 0.000 0.818 133 E CB 0.129 29.829 29.700 -0.000 0.000 0.758 133 E HN 0.512 nan 8.360 nan 0.000 0.467 134 E N 0.798 120.997 120.200 -0.001 0.000 2.250 134 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 134 E C 1.838 178.438 176.600 -0.001 0.000 0.986 134 E CA 0.257 56.657 56.400 -0.001 0.000 0.849 134 E CB 0.255 29.955 29.700 -0.001 0.000 0.797 134 E HN 0.142 nan 8.360 nan 0.000 0.482 135 E N 0.076 120.275 120.200 -0.001 0.000 2.274 135 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 135 E C 1.901 178.501 176.600 -0.001 0.000 0.996 135 E CA 0.311 56.710 56.400 -0.001 0.000 0.840 135 E CB 0.218 29.917 29.700 -0.001 0.000 0.772 135 E HN 0.210 nan 8.360 nan 0.000 0.491 136 L N 0.652 121.875 121.223 -0.001 0.000 2.249 136 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 136 L C 2.222 179.092 176.870 -0.000 0.000 1.090 136 L CA 1.000 55.840 54.840 -0.000 0.000 0.802 136 L CB -0.182 41.877 42.059 -0.000 0.000 0.947 136 L HN -0.068 nan 8.230 nan 0.000 0.453 137 R N 0.046 120.545 120.500 -0.000 0.000 2.115 137 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 137 R C 2.018 178.318 176.300 -0.000 0.000 1.111 137 R CA 1.708 57.808 56.100 -0.000 0.000 0.976 137 R CB -0.318 29.982 30.300 -0.000 0.000 0.870 137 R HN 0.473 nan 8.270 nan 0.000 0.445 138 I N 0.204 120.774 120.570 -0.000 0.000 2.296 138 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 138 I C 1.578 177.695 176.117 -0.000 0.000 1.087 138 I CA 0.466 61.765 61.300 -0.000 0.000 1.393 138 I CB -0.120 37.880 38.000 -0.001 0.000 1.093 138 I HN 0.035 nan 8.210 nan 0.000 0.421 139 L N 1.226 122.448 121.223 -0.000 0.000 2.622 139 L HA -0.009 4.331 4.340 -0.000 0.000 0.233 139 L C 1.156 178.026 176.870 -0.000 0.000 1.156 139 L CA 1.048 55.887 54.840 -0.000 0.000 0.866 139 L CB -1.599 40.459 42.059 -0.000 0.000 0.980 139 L HN 0.127 nan 8.230 nan 0.000 0.448 140 K N 0.000 120.400 120.400 -0.000 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 140 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543