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_E DATA FIRST_RESID 75 DATA SEQUENCE DQEPSSKRKA QNRAAQRAFR KRKEDHLKAL ETQVVTLKEL HSSTTLENDQ DATA SEQUENCE LRQKVRQLEE ELRIL 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 75 D HA 0.000 nan 4.640 nan 0.000 0.175 75 D C 0.000 176.298 176.300 -0.004 0.000 2.045 75 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 75 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 76 Q N 1.036 120.834 119.800 -0.004 0.000 2.515 76 Q HA 0.234 4.574 4.340 0.000 0.000 0.212 76 Q C 0.577 176.574 176.000 -0.006 0.000 0.970 76 Q CA 0.588 56.388 55.803 -0.005 0.000 0.941 76 Q CB -0.260 28.475 28.738 -0.006 0.000 0.998 76 Q HN 0.694 nan 8.270 nan 0.000 0.518 77 E N 2.051 122.248 120.200 -0.005 0.000 2.465 77 E HA 0.002 4.352 4.350 0.000 0.000 0.260 77 E C -1.929 174.667 176.600 -0.006 0.000 0.980 77 E CA -1.484 54.913 56.400 -0.005 0.000 0.927 77 E CB 0.483 30.181 29.700 -0.005 0.000 0.934 77 E HN 0.043 nan 8.360 nan 0.000 0.459 78 P HA -0.041 nan 4.420 nan 0.000 0.268 78 P C -0.817 176.480 177.300 -0.005 0.000 1.208 78 P CA -0.168 62.928 63.100 -0.006 0.000 0.777 78 P CB 0.737 32.432 31.700 -0.008 0.000 0.875 79 S N 0.163 115.860 115.700 -0.004 0.000 2.596 79 S HA 0.013 4.483 4.470 0.000 0.000 0.260 79 S C 1.574 176.172 174.600 -0.003 0.000 1.336 79 S CA 0.149 58.347 58.200 -0.003 0.000 0.993 79 S CB 0.530 63.729 63.200 -0.003 0.000 0.923 79 S HN 0.438 nan 8.310 nan 0.000 0.567 80 S N 0.913 116.611 115.700 -0.002 0.000 2.383 80 S HA -0.142 4.328 4.470 0.000 0.000 0.229 80 S C 1.734 176.333 174.600 -0.001 0.000 1.030 80 S CA 1.497 59.696 58.200 -0.001 0.000 1.002 80 S CB -0.600 62.600 63.200 -0.001 0.000 0.829 80 S HN 0.747 nan 8.310 nan 0.000 0.467 81 K N 0.157 120.556 120.400 -0.001 0.000 2.097 81 K HA -0.025 4.295 4.320 0.000 0.000 0.205 81 K C 2.424 179.023 176.600 -0.001 0.000 1.050 81 K CA 1.189 57.476 56.287 -0.001 0.000 0.938 81 K CB -0.159 32.341 32.500 -0.000 0.000 0.718 81 K HN 0.117 nan 8.250 nan 0.000 0.442 82 R N 1.932 122.430 120.500 -0.003 0.000 2.090 82 R HA -0.031 4.309 4.340 0.000 0.000 0.228 82 R C 1.574 177.871 176.300 -0.005 0.000 1.110 82 R CA 1.573 57.671 56.100 -0.004 0.000 0.973 82 R CB -0.053 30.244 30.300 -0.006 0.000 0.869 82 R HN 0.031 nan 8.270 nan 0.000 0.440 83 K N -0.336 120.061 120.400 -0.005 0.000 2.026 83 K HA -0.066 4.254 4.320 0.000 0.000 0.208 83 K C 2.017 178.615 176.600 -0.003 0.000 1.048 83 K CA 1.550 57.834 56.287 -0.005 0.000 0.929 83 K CB -0.251 32.246 32.500 -0.004 0.000 0.713 83 K HN 0.247 nan 8.250 nan 0.000 0.439 84 A N 1.272 124.091 122.820 -0.001 0.000 1.933 84 A HA -0.257 4.063 4.320 0.000 0.000 0.218 84 A C 2.114 179.700 177.584 0.003 0.000 1.175 84 A CA 1.616 53.654 52.037 0.002 0.000 0.628 84 A CB -0.499 18.502 19.000 0.002 0.000 0.814 84 A HN 0.398 nan 8.150 nan 0.000 0.444 85 Q N -0.464 119.336 119.800 0.001 0.000 2.083 85 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 85 Q C 1.742 177.742 176.000 0.001 0.000 0.969 85 Q CA 1.426 57.230 55.803 0.002 0.000 0.838 85 Q CB -0.152 28.587 28.738 0.001 0.000 0.900 85 Q HN 0.629 nan 8.270 nan 0.000 0.436 86 N N 0.530 119.227 118.700 -0.005 0.000 2.166 86 N HA -0.137 4.603 4.740 0.000 0.000 0.186 86 N C 1.690 177.196 175.510 -0.006 0.000 1.019 86 N CA 1.145 54.187 53.050 -0.013 0.000 0.856 86 N CB -0.132 38.344 38.487 -0.018 0.000 0.993 86 N HN 0.273 nan 8.380 nan 0.000 0.426 87 R N 0.636 121.136 120.500 -0.000 0.000 2.066 87 R HA 0.016 4.356 4.340 0.000 0.000 0.232 87 R C 2.233 178.542 176.300 0.016 0.000 1.131 87 R CA 1.293 57.397 56.100 0.007 0.000 0.955 87 R CB -0.328 29.976 30.300 0.007 0.000 0.851 87 R HN 0.168 nan 8.270 nan 0.000 0.432 88 A N 1.283 124.113 122.820 0.016 0.000 1.877 88 A HA -0.117 4.203 4.320 0.000 0.000 0.216 88 A C 2.376 179.981 177.584 0.035 0.000 1.186 88 A CA 1.737 53.788 52.037 0.023 0.000 0.620 88 A CB -0.670 18.340 19.000 0.018 0.000 0.822 88 A HN 0.406 nan 8.150 nan 0.000 0.443 89 A N -1.166 121.673 122.820 0.031 0.000 1.933 89 A HA -0.179 4.141 4.320 0.000 0.000 0.218 89 A C 2.145 179.774 177.584 0.075 0.000 1.175 89 A CA 2.108 54.172 52.037 0.046 0.000 0.628 89 A CB -0.451 18.561 19.000 0.020 0.000 0.814 89 A HN 0.537 nan 8.150 nan 0.000 0.444 90 Q N -0.128 119.699 119.800 0.045 0.000 2.123 90 Q HA -0.093 4.247 4.340 0.000 0.000 0.199 90 Q C 2.154 178.227 176.000 0.121 0.000 0.966 90 Q CA 1.836 57.676 55.803 0.062 0.000 0.845 90 Q CB -0.306 28.438 28.738 0.011 0.000 0.907 90 Q HN 0.661 nan 8.270 nan 0.000 0.439 91 R N -0.711 119.837 120.500 0.081 0.000 2.081 91 R HA -0.092 4.248 4.340 0.000 0.000 0.235 91 R C 1.952 178.302 176.300 0.084 0.000 1.131 91 R CA 1.385 57.529 56.100 0.072 0.000 0.960 91 R CB -0.379 29.948 30.300 0.045 0.000 0.856 91 R HN 0.306 nan 8.270 nan 0.000 0.436 92 A N 0.263 123.137 122.820 0.090 0.000 1.930 92 A HA -0.155 4.165 4.320 0.000 0.000 0.217 92 A C 1.975 179.621 177.584 0.103 0.000 1.175 92 A CA 1.086 53.170 52.037 0.078 0.000 0.627 92 A CB -0.724 18.318 19.000 0.070 0.000 0.815 92 A HN 0.529 nan 8.150 nan 0.000 0.443 93 F N 0.379 120.331 119.950 0.004 0.000 2.134 93 F HA -0.136 4.391 4.527 0.000 0.000 0.299 93 F C 2.425 178.231 175.800 0.010 0.000 1.097 93 F CA 1.865 59.868 58.000 0.005 0.000 1.264 93 F CB -0.157 38.845 39.000 0.004 0.000 1.001 93 F HN 0.089 nan 8.300 nan 0.000 0.479 94 R N 0.125 120.756 120.500 0.218 0.000 2.081 94 R HA -0.207 4.133 4.340 0.000 0.000 0.235 94 R C 2.260 178.562 176.300 0.003 0.000 1.131 94 R CA 1.699 57.866 56.100 0.112 0.000 0.960 94 R CB -0.349 30.024 30.300 0.123 0.000 0.856 94 R HN 0.104 nan 8.270 nan 0.000 0.436 95 K N 0.990 121.395 120.400 0.008 0.000 2.032 95 K HA -0.139 4.182 4.320 0.000 0.000 0.209 95 K C 1.916 178.488 176.600 -0.046 0.000 1.048 95 K CA 1.648 57.929 56.287 -0.010 0.000 0.927 95 K CB -0.113 32.389 32.500 0.004 0.000 0.712 95 K HN 0.055 nan 8.250 nan 0.000 0.441 96 R N 0.145 120.590 120.500 -0.090 0.000 2.096 96 R HA -0.110 4.230 4.340 0.000 0.000 0.235 96 R C 2.438 178.654 176.300 -0.140 0.000 1.127 96 R CA 1.717 57.742 56.100 -0.126 0.000 0.968 96 R CB -0.263 29.925 30.300 -0.186 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.440 97 K N 0.636 120.905 120.400 -0.217 0.000 2.097 97 K HA -0.196 4.124 4.320 0.000 0.000 0.205 97 K C 1.983 178.561 176.600 -0.037 0.000 1.050 97 K CA 1.483 57.673 56.287 -0.161 0.000 0.938 97 K CB 0.117 32.483 32.500 -0.224 0.000 0.718 97 K HN -0.079 nan 8.250 nan 0.000 0.442 98 E N 1.079 121.259 120.200 -0.033 0.000 2.152 98 E HA -0.142 4.208 4.350 0.000 0.000 0.192 98 E C 1.246 177.842 176.600 -0.007 0.000 0.983 98 E CA 1.444 57.836 56.400 -0.014 0.000 0.818 98 E CB -0.058 29.638 29.700 -0.007 0.000 0.758 98 E HN 0.245 nan 8.360 nan 0.000 0.467 99 D N -0.840 119.560 120.400 -0.000 0.000 2.144 99 D HA -0.162 4.478 4.640 0.000 0.000 0.199 99 D C 1.643 177.970 176.300 0.045 0.000 0.984 99 D CA 1.220 55.227 54.000 0.012 0.000 0.834 99 D CB -0.348 40.456 40.800 0.006 0.000 0.955 99 D HN 0.336 nan 8.370 nan 0.000 0.465 100 H N 0.527 119.562 119.070 -0.058 0.000 2.428 100 H HA 0.037 4.593 4.556 0.000 0.000 0.296 100 H C 1.965 177.269 175.328 -0.040 0.000 1.062 100 H CA 0.616 56.633 56.048 -0.052 0.000 1.350 100 H CB -0.285 29.435 29.762 -0.070 0.000 1.403 100 H HN 0.016 nan 8.280 nan 0.000 0.533 101 L N 0.714 121.870 121.223 -0.112 0.000 2.005 101 L HA -0.147 4.193 4.340 0.000 0.000 0.207 101 L C 1.741 178.536 176.870 -0.125 0.000 1.072 101 L CA 1.899 56.647 54.840 -0.153 0.000 0.744 101 L CB -0.593 41.423 42.059 -0.071 0.000 0.895 101 L HN 0.311 nan 8.230 nan 0.000 0.433 102 K N -0.232 120.126 120.400 -0.070 0.000 2.103 102 K HA -0.145 4.175 4.320 0.000 0.000 0.207 102 K C 2.083 178.650 176.600 -0.055 0.000 1.048 102 K CA 1.399 57.656 56.287 -0.050 0.000 0.930 102 K CB -0.170 32.314 32.500 -0.026 0.000 0.716 102 K HN 0.435 nan 8.250 nan 0.000 0.444 103 A N 1.423 124.208 122.820 -0.059 0.000 1.873 103 A HA -0.117 4.203 4.320 0.000 0.000 0.215 103 A C 2.127 179.665 177.584 -0.076 0.000 1.186 103 A CA 1.133 53.145 52.037 -0.042 0.000 0.616 103 A CB -0.574 18.430 19.000 0.008 0.000 0.823 103 A HN 0.154 nan 8.150 nan 0.000 0.442 104 L N -0.556 120.568 121.223 -0.166 0.000 2.046 104 L HA -0.167 4.173 4.340 0.000 0.000 0.208 104 L C 2.706 179.516 176.870 -0.101 0.000 1.077 104 L CA 1.281 56.019 54.840 -0.169 0.000 0.747 104 L CB -0.478 41.405 42.059 -0.294 0.000 0.896 104 L HN 0.404 nan 8.230 nan 0.000 0.432 105 E N -0.450 119.694 120.200 -0.093 0.000 2.085 105 E HA -0.186 4.164 4.350 0.000 0.000 0.194 105 E C 2.096 178.672 176.600 -0.040 0.000 0.994 105 E CA 1.815 58.179 56.400 -0.059 0.000 0.801 105 E CB -0.352 29.317 29.700 -0.051 0.000 0.743 105 E HN 0.476 nan 8.360 nan 0.000 0.453 106 T N 1.301 115.833 114.554 -0.038 0.000 2.737 106 T HA -0.167 4.183 4.350 0.000 0.000 0.265 106 T C 1.952 176.640 174.700 -0.019 0.000 1.038 106 T CA 1.409 63.495 62.100 -0.023 0.000 1.144 106 T CB -0.148 68.708 68.868 -0.019 0.000 0.866 106 T HN 0.214 nan 8.240 nan 0.000 0.434 107 Q N 0.493 120.278 119.800 -0.024 0.000 2.124 107 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 107 Q C 2.263 178.254 176.000 -0.016 0.000 0.977 107 Q CA 1.164 56.957 55.803 -0.017 0.000 0.850 107 Q CB -0.152 28.576 28.738 -0.017 0.000 0.901 107 Q HN 0.332 nan 8.270 nan 0.000 0.429 108 V N -0.009 119.890 119.914 -0.024 0.000 2.626 108 V HA -0.191 3.929 4.120 0.000 0.000 0.252 108 V C 2.156 178.246 176.094 -0.008 0.000 1.067 108 V CA 1.130 63.418 62.300 -0.020 0.000 1.081 108 V CB -0.025 31.782 31.823 -0.028 0.000 0.686 108 V HN 0.246 nan 8.190 nan 0.000 0.468 109 V N -0.432 119.478 119.914 -0.008 0.000 2.407 109 V HA -0.199 3.921 4.120 0.000 0.000 0.245 109 V C 2.542 178.640 176.094 0.006 0.000 1.041 109 V CA 2.433 64.733 62.300 -0.000 0.000 1.040 109 V CB -0.591 31.230 31.823 -0.004 0.000 0.671 109 V HN 0.580 nan 8.190 nan 0.000 0.455 110 T N 0.334 114.890 114.554 0.003 0.000 2.788 110 T HA -0.130 4.220 4.350 0.000 0.000 0.268 110 T C 1.836 176.546 174.700 0.016 0.000 1.044 110 T CA 1.289 63.394 62.100 0.008 0.000 1.139 110 T CB -0.233 68.637 68.868 0.004 0.000 0.867 110 T HN 0.135 nan 8.240 nan 0.000 0.454 111 L N 0.871 122.103 121.223 0.014 0.000 2.072 111 L HA 0.106 4.446 4.340 0.000 0.000 0.205 111 L C 2.341 179.240 176.870 0.050 0.000 1.079 111 L CA 1.625 56.478 54.840 0.022 0.000 0.752 111 L CB -0.514 41.547 42.059 0.003 0.000 0.906 111 L HN 0.124 nan 8.230 nan 0.000 0.436 112 K N -0.547 119.880 120.400 0.044 0.000 2.097 112 K HA -0.156 4.164 4.320 0.000 0.000 0.205 112 K C 1.861 178.514 176.600 0.089 0.000 1.050 112 K CA 1.373 57.707 56.287 0.079 0.000 0.938 112 K CB -0.020 32.510 32.500 0.049 0.000 0.718 112 K HN 0.418 nan 8.250 nan 0.000 0.442 113 E N 0.465 120.695 120.200 0.049 0.000 2.285 113 E HA -0.138 4.212 4.350 0.000 0.000 0.194 113 E C 1.793 178.411 176.600 0.029 0.000 0.997 113 E CA 0.367 56.785 56.400 0.029 0.000 0.845 113 E CB 0.106 29.815 29.700 0.015 0.000 0.782 113 E HN 0.080 nan 8.360 nan 0.000 0.491 114 L N 0.371 121.623 121.223 0.047 0.000 2.131 114 L HA -0.105 4.235 4.340 0.000 0.000 0.206 114 L C 2.305 179.218 176.870 0.071 0.000 1.087 114 L CA 1.766 56.633 54.840 0.045 0.000 0.767 114 L CB -0.381 41.705 42.059 0.044 0.000 0.917 114 L HN 0.102 nan 8.230 nan 0.000 0.441 115 H N -1.549 117.519 119.070 -0.003 0.000 2.353 115 H HA -0.117 4.439 4.556 0.000 0.000 0.300 115 H C 2.386 177.712 175.328 -0.003 0.000 1.090 115 H CA 1.866 57.912 56.048 -0.003 0.000 1.327 115 H CB -0.222 29.538 29.762 -0.003 0.000 1.383 115 H HN 0.376 nan 8.280 nan 0.000 0.508 116 S N -1.308 114.312 115.700 -0.133 0.000 2.423 116 S HA -0.131 4.339 4.470 0.000 0.000 0.231 116 S C 2.368 176.895 174.600 -0.120 0.000 1.014 116 S CA 1.185 59.274 58.200 -0.186 0.000 0.965 116 S CB -0.571 62.584 63.200 -0.076 0.000 0.785 116 S HN 0.528 nan 8.310 nan 0.000 0.495 117 S N 0.572 116.234 115.700 -0.063 0.000 2.348 117 S HA -0.079 4.391 4.470 0.000 0.000 0.219 117 S C 2.053 176.628 174.600 -0.041 0.000 1.033 117 S CA 1.887 60.063 58.200 -0.039 0.000 0.974 117 S CB -0.821 62.370 63.200 -0.015 0.000 0.868 117 S HN 0.846 nan 8.310 nan 0.000 0.459 118 T N -1.470 113.065 114.554 -0.032 0.000 3.072 118 T HA 0.030 4.380 4.350 0.000 0.000 0.266 118 T C 1.606 176.281 174.700 -0.041 0.000 1.127 118 T CA 1.428 63.517 62.100 -0.019 0.000 1.107 118 T CB -0.595 68.281 68.868 0.013 0.000 0.910 118 T HN 0.309 nan 8.240 nan 0.000 0.513 119 T N 1.654 116.148 114.554 -0.100 0.000 2.937 119 T HA 0.199 4.549 4.350 0.000 0.000 0.260 119 T C 1.647 176.297 174.700 -0.083 0.000 1.051 119 T CA 0.482 62.508 62.100 -0.123 0.000 1.141 119 T CB -0.274 68.431 68.868 -0.272 0.000 0.879 119 T HN 0.230 nan 8.240 nan 0.000 0.459 120 L N 1.679 122.855 121.223 -0.078 0.000 2.093 120 L HA 0.070 4.410 4.340 0.000 0.000 0.208 120 L C 2.335 179.184 176.870 -0.035 0.000 1.085 120 L CA 1.826 56.635 54.840 -0.052 0.000 0.755 120 L CB -0.530 41.501 42.059 -0.046 0.000 0.904 120 L HN 0.229 nan 8.230 nan 0.000 0.435 121 E N -0.750 119.431 120.200 -0.031 0.000 2.072 121 E HA -0.269 4.081 4.350 0.000 0.000 0.191 121 E C 2.001 178.592 176.600 -0.016 0.000 0.985 121 E CA 1.087 57.476 56.400 -0.019 0.000 0.801 121 E CB -0.262 29.429 29.700 -0.015 0.000 0.750 121 E HN 0.634 nan 8.360 nan 0.000 0.452 122 N N 0.757 119.446 118.700 -0.019 0.000 2.166 122 N HA -0.168 4.572 4.740 0.000 0.000 0.186 122 N C 0.999 176.501 175.510 -0.013 0.000 1.019 122 N CA 1.442 54.485 53.050 -0.013 0.000 0.856 122 N CB -0.077 38.403 38.487 -0.011 0.000 0.993 122 N HN 0.160 nan 8.380 nan 0.000 0.426 123 D N 0.455 120.843 120.400 -0.020 0.000 2.277 123 D HA -0.048 4.592 4.640 0.000 0.000 0.208 123 D C 1.692 177.984 176.300 -0.014 0.000 0.962 123 D CA 0.614 54.603 54.000 -0.017 0.000 0.865 123 D CB -0.004 40.782 40.800 -0.023 0.000 0.939 123 D HN 0.505 nan 8.370 nan 0.000 0.510 124 Q N -0.381 119.410 119.800 -0.014 0.000 2.212 124 Q HA 0.031 4.371 4.340 0.000 0.000 0.199 124 Q C 1.646 177.641 176.000 -0.008 0.000 0.950 124 Q CA 0.336 56.133 55.803 -0.011 0.000 0.863 124 Q CB 0.270 29.001 28.738 -0.011 0.000 0.944 124 Q HN 0.130 nan 8.270 nan 0.000 0.465 125 L N 0.268 121.487 121.223 -0.007 0.000 2.240 125 L HA -0.047 4.293 4.340 0.000 0.000 0.211 125 L C 1.990 178.858 176.870 -0.004 0.000 1.106 125 L CA 1.460 56.298 54.840 -0.005 0.000 0.793 125 L CB -0.184 41.873 42.059 -0.004 0.000 0.927 125 L HN 0.046 nan 8.230 nan 0.000 0.446 126 R N -1.258 119.239 120.500 -0.005 0.000 2.193 126 R HA -0.089 4.251 4.340 0.000 0.000 0.213 126 R C 2.022 178.320 176.300 -0.004 0.000 1.055 126 R CA 0.641 56.739 56.100 -0.004 0.000 0.995 126 R CB 0.031 30.328 30.300 -0.004 0.000 0.893 126 R HN 0.453 nan 8.270 nan 0.000 0.459 127 Q N 0.418 120.215 119.800 -0.005 0.000 2.204 127 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 127 Q C 1.544 177.542 176.000 -0.004 0.000 0.946 127 Q CA 0.947 56.747 55.803 -0.004 0.000 0.859 127 Q CB 0.333 29.067 28.738 -0.006 0.000 0.946 127 Q HN -0.126 nan 8.270 nan 0.000 0.474 128 K N -0.099 120.298 120.400 -0.004 0.000 2.439 128 K HA 0.008 4.328 4.320 0.000 0.000 0.197 128 K C 1.300 177.898 176.600 -0.002 0.000 1.041 128 K CA 0.368 56.654 56.287 -0.003 0.000 0.970 128 K CB 0.100 32.598 32.500 -0.003 0.000 0.773 128 K HN 0.122 nan 8.250 nan 0.000 0.479 129 V N 0.737 120.650 119.914 -0.002 0.000 3.647 129 V HA 0.080 4.200 4.120 0.000 0.000 0.279 129 V C 1.624 177.717 176.094 -0.001 0.000 1.314 129 V CA 0.729 63.028 62.300 -0.002 0.000 1.125 129 V CB -0.267 31.555 31.823 -0.001 0.000 0.907 129 V HN 0.432 nan 8.190 nan 0.000 0.434 130 R N -1.568 118.931 120.500 -0.002 0.000 2.287 130 R HA 0.192 4.532 4.340 0.000 0.000 0.197 130 R C 1.745 178.044 176.300 -0.002 0.000 0.900 130 R CA 0.271 56.370 56.100 -0.002 0.000 1.052 130 R CB -0.255 30.044 30.300 -0.002 0.000 1.117 130 R HN 0.404 nan 8.270 nan 0.000 0.568 131 Q N 0.997 120.796 119.800 -0.002 0.000 2.123 131 Q HA 0.088 4.428 4.340 0.000 0.000 0.199 131 Q C 1.922 177.921 176.000 -0.002 0.000 0.966 131 Q CA 1.144 56.946 55.803 -0.002 0.000 0.845 131 Q CB 0.155 28.891 28.738 -0.002 0.000 0.907 131 Q HN 0.357 nan 8.270 nan 0.000 0.439 132 L N 0.139 121.361 121.223 -0.001 0.000 2.418 132 L HA -0.042 4.298 4.340 0.000 0.000 0.218 132 L C 1.698 178.568 176.870 -0.001 0.000 1.125 132 L CA 0.607 55.447 54.840 -0.001 0.000 0.835 132 L CB -0.012 42.046 42.059 -0.001 0.000 0.953 132 L HN 0.200 nan 8.230 nan 0.000 0.454 133 E N -0.209 119.990 120.200 -0.001 0.000 2.385 133 E HA -0.157 4.193 4.350 0.000 0.000 0.194 133 E C 1.627 178.227 176.600 -0.001 0.000 1.013 133 E CA 0.251 56.650 56.400 -0.001 0.000 0.866 133 E CB 0.420 30.120 29.700 -0.001 0.000 0.832 133 E HN 0.251 nan 8.360 nan 0.000 0.500 134 E N 1.033 121.233 120.200 -0.001 0.000 2.250 134 E HA -0.124 4.226 4.350 0.000 0.000 0.192 134 E C 1.647 178.246 176.600 -0.001 0.000 0.986 134 E CA 0.715 57.114 56.400 -0.001 0.000 0.849 134 E CB 0.230 29.930 29.700 -0.001 0.000 0.797 134 E HN -0.020 nan 8.360 nan 0.000 0.482 135 E N -0.529 119.671 120.200 -0.001 0.000 2.230 135 E HA 0.003 4.353 4.350 0.000 0.000 0.192 135 E C 1.014 177.613 176.600 -0.001 0.000 0.987 135 E CA 0.378 56.777 56.400 -0.001 0.000 0.841 135 E CB -0.005 29.695 29.700 -0.001 0.000 0.783 135 E HN 0.261 nan 8.360 nan 0.000 0.481 136 L N -0.591 120.631 121.223 -0.001 0.000 2.741 136 L HA 0.355 4.695 4.340 0.000 0.000 0.237 136 L C 1.608 178.478 176.870 -0.000 0.000 1.178 136 L CA 0.685 55.525 54.840 -0.001 0.000 0.973 136 L CB -0.065 41.993 42.059 -0.000 0.000 1.255 136 L HN 0.068 nan 8.230 nan 0.000 0.498 137 R N -0.178 120.322 120.500 -0.000 0.000 2.316 137 R HA 0.325 4.665 4.340 0.000 0.000 0.201 137 R C 1.475 177.775 176.300 -0.000 0.000 0.888 137 R CA 0.999 57.098 56.100 -0.000 0.000 1.041 137 R CB -0.920 29.380 30.300 -0.000 0.000 1.115 137 R HN 0.602 nan 8.270 nan 0.000 0.559 138 I N -3.627 116.943 120.570 -0.000 0.000 3.081 138 I HA 0.628 4.798 4.170 0.000 0.000 0.274 138 I C 0.782 176.898 176.117 -0.000 0.000 1.178 138 I CA 0.793 62.093 61.300 -0.000 0.000 1.460 138 I CB 0.429 38.429 38.000 -0.001 0.000 1.137 138 I HN 0.287 nan 8.210 nan 0.000 0.443 139 L N 0.000 121.223 121.223 -0.000 0.000 0.000 139 L HA 0.000 4.340 4.340 0.000 0.000 0.000 139 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 139 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 139 L HN 0.000 nan 8.230 nan 0.000 0.000