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_H DATA FIRST_RESID 76 DATA SEQUENCE QEPSSKRKAQ NRAAQRAFRK RKEDHLKALE TQVVTLKELH SSTTLENDQL DATA SEQUENCE RQKVRQLEEE LRIL 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 76 Q HA 0.000 nan 4.340 nan 0.000 0.214 76 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 76 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 76 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 77 E N 2.084 122.281 120.200 -0.005 0.000 2.344 77 E HA 0.401 4.751 4.350 -0.000 0.000 0.270 77 E C -2.023 174.574 176.600 -0.006 0.000 1.021 77 E CA -1.407 54.990 56.400 -0.006 0.000 0.887 77 E CB 0.693 30.390 29.700 -0.005 0.000 0.997 77 E HN 0.378 nan 8.360 nan 0.000 0.429 78 P HA -0.033 nan 4.420 nan 0.000 0.267 78 P C -0.840 176.456 177.300 -0.006 0.000 1.200 78 P CA -0.195 62.901 63.100 -0.007 0.000 0.772 78 P CB 0.718 32.413 31.700 -0.009 0.000 0.855 79 S N 0.168 115.865 115.700 -0.005 0.000 2.589 79 S HA 0.016 4.486 4.470 -0.000 0.000 0.265 79 S C 1.553 176.151 174.600 -0.004 0.000 1.342 79 S CA 0.134 58.331 58.200 -0.004 0.000 1.005 79 S CB 0.680 63.877 63.200 -0.004 0.000 0.909 79 S HN 0.433 nan 8.310 nan 0.000 0.555 80 S N 1.067 116.765 115.700 -0.003 0.000 2.383 80 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 80 S C 1.738 176.337 174.600 -0.002 0.000 1.030 80 S CA 1.577 59.775 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 0.763 nan 8.310 nan 0.000 0.467 81 K N 0.169 120.568 120.400 -0.002 0.000 2.057 81 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 81 K C 2.443 179.042 176.600 -0.003 0.000 1.050 81 K CA 1.195 57.481 56.287 -0.002 0.000 0.935 81 K CB -0.182 32.317 32.500 -0.001 0.000 0.715 81 K HN 0.105 nan 8.250 nan 0.000 0.439 82 R N 2.003 122.500 120.500 -0.004 0.000 2.075 82 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 82 R C 1.610 177.906 176.300 -0.007 0.000 1.126 82 R CA 1.680 57.776 56.100 -0.006 0.000 0.963 82 R CB -0.137 30.159 30.300 -0.008 0.000 0.858 82 R HN 0.034 nan 8.270 nan 0.000 0.435 83 K N -0.329 120.068 120.400 -0.006 0.000 2.063 83 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 83 K C 2.022 178.620 176.600 -0.003 0.000 1.048 83 K CA 1.589 57.873 56.287 -0.006 0.000 0.928 83 K CB -0.246 32.252 32.500 -0.004 0.000 0.713 83 K HN 0.270 nan 8.250 nan 0.000 0.442 84 A N 1.206 124.025 122.820 -0.002 0.000 1.898 84 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 84 A C 2.127 179.712 177.584 0.002 0.000 1.181 84 A CA 1.500 53.537 52.037 0.001 0.000 0.620 84 A CB -0.482 18.519 19.000 0.002 0.000 0.819 84 A HN 0.376 nan 8.150 nan 0.000 0.442 85 Q N -0.352 119.448 119.800 -0.000 0.000 2.079 85 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 85 Q C 1.801 177.799 176.000 -0.002 0.000 0.974 85 Q CA 1.550 57.353 55.803 0.000 0.000 0.840 85 Q CB -0.164 28.573 28.738 -0.002 0.000 0.898 85 Q HN 0.630 nan 8.270 nan 0.000 0.430 86 N N 0.481 119.176 118.700 -0.008 0.000 2.104 86 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 86 N C 1.714 177.220 175.510 -0.007 0.000 1.024 86 N CA 1.256 54.297 53.050 -0.015 0.000 0.853 86 N CB -0.141 38.334 38.487 -0.020 0.000 1.008 86 N HN 0.270 nan 8.380 nan 0.000 0.424 87 R N 0.665 121.165 120.500 0.000 0.000 2.073 87 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 87 R C 2.281 178.591 176.300 0.017 0.000 1.134 87 R CA 1.393 57.498 56.100 0.008 0.000 0.952 87 R CB -0.357 29.948 30.300 0.008 0.000 0.850 87 R HN 0.173 nan 8.270 nan 0.000 0.433 88 A N 1.198 124.027 122.820 0.016 0.000 1.902 88 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 88 A C 2.360 179.964 177.584 0.034 0.000 1.181 88 A CA 1.780 53.831 52.037 0.022 0.000 0.623 88 A CB -0.695 18.315 19.000 0.017 0.000 0.818 88 A HN 0.419 nan 8.150 nan 0.000 0.443 89 A N -1.304 121.533 122.820 0.028 0.000 1.969 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 89 A C 2.128 179.756 177.584 0.074 0.000 1.169 89 A CA 2.012 54.074 52.037 0.041 0.000 0.635 89 A CB -0.406 18.600 19.000 0.011 0.000 0.810 89 A HN 0.522 nan 8.150 nan 0.000 0.445 90 Q N -0.115 119.715 119.800 0.050 0.000 2.172 90 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 90 Q C 2.125 178.202 176.000 0.129 0.000 0.964 90 Q CA 1.741 57.592 55.803 0.079 0.000 0.855 90 Q CB -0.288 28.466 28.738 0.028 0.000 0.918 90 Q HN 0.670 nan 8.270 nan 0.000 0.444 91 R N -0.779 119.771 120.500 0.084 0.000 2.092 91 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 91 R C 1.899 178.245 176.300 0.078 0.000 1.119 91 R CA 1.265 57.407 56.100 0.070 0.000 0.970 91 R CB -0.304 30.022 30.300 0.044 0.000 0.864 91 R HN 0.283 nan 8.270 nan 0.000 0.440 92 A N 0.306 123.179 122.820 0.089 0.000 1.898 92 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 92 A C 1.941 179.585 177.584 0.100 0.000 1.181 92 A CA 0.977 53.060 52.037 0.078 0.000 0.620 92 A CB -0.704 18.342 19.000 0.075 0.000 0.819 92 A HN 0.499 nan 8.150 nan 0.000 0.442 93 F N 0.466 120.417 119.950 0.001 0.000 2.102 93 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 93 F C 2.431 178.235 175.800 0.006 0.000 1.105 93 F CA 1.842 59.842 58.000 0.000 0.000 1.239 93 F CB -0.185 38.814 39.000 -0.002 0.000 0.991 93 F HN 0.090 nan 8.300 nan 0.000 0.474 94 R N 0.007 120.588 120.500 0.135 0.000 2.081 94 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 94 R C 2.251 178.529 176.300 -0.037 0.000 1.131 94 R CA 1.652 57.779 56.100 0.045 0.000 0.960 94 R CB -0.336 30.015 30.300 0.086 0.000 0.856 94 R HN 0.096 nan 8.270 nan 0.000 0.436 95 K N 0.922 121.311 120.400 -0.017 0.000 2.009 95 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 95 K C 1.935 178.500 176.600 -0.060 0.000 1.049 95 K CA 1.628 57.901 56.287 -0.024 0.000 0.929 95 K CB -0.089 32.408 32.500 -0.004 0.000 0.714 95 K HN 0.043 nan 8.250 nan 0.000 0.440 96 R N 0.156 120.594 120.500 -0.104 0.000 2.120 96 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 96 R C 2.357 178.563 176.300 -0.157 0.000 1.123 96 R CA 1.629 57.649 56.100 -0.134 0.000 0.975 96 R CB -0.238 29.953 30.300 -0.182 0.000 0.866 96 R HN 0.244 nan 8.270 nan 0.000 0.446 97 K N 1.620 121.876 120.400 -0.240 0.000 2.057 97 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 97 K C 1.985 178.556 176.600 -0.048 0.000 1.050 97 K CA 1.736 57.910 56.287 -0.187 0.000 0.935 97 K CB 0.099 32.443 32.500 -0.260 0.000 0.715 97 K HN 0.309 nan 8.250 nan 0.000 0.439 98 E N -0.233 119.939 120.200 -0.046 0.000 2.216 98 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 98 E C 1.035 177.626 176.600 -0.015 0.000 0.988 98 E CA 1.053 57.440 56.400 -0.022 0.000 0.834 98 E CB -0.048 29.642 29.700 -0.017 0.000 0.772 98 E HN 0.245 nan 8.360 nan 0.000 0.479 99 D N 0.654 121.048 120.400 -0.010 0.000 2.144 99 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 99 D C 1.804 178.118 176.300 0.023 0.000 0.978 99 D CA 1.285 55.285 54.000 0.000 0.000 0.833 99 D CB -0.331 40.468 40.800 -0.001 0.000 0.961 99 D HN 0.352 nan 8.370 nan 0.000 0.470 100 H N 0.244 119.274 119.070 -0.066 0.000 2.389 100 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 100 H C 1.903 177.203 175.328 -0.046 0.000 1.081 100 H CA 0.836 56.848 56.048 -0.059 0.000 1.345 100 H CB -0.287 29.427 29.762 -0.079 0.000 1.393 100 H HN 0.018 nan 8.280 nan 0.000 0.520 101 L N 0.355 121.510 121.223 -0.112 0.000 2.046 101 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 101 L C 1.741 178.528 176.870 -0.139 0.000 1.077 101 L CA 1.777 56.528 54.840 -0.148 0.000 0.747 101 L CB -0.473 41.550 42.059 -0.060 0.000 0.896 101 L HN 0.045 nan 8.230 nan 0.000 0.432 102 K N -0.185 120.161 120.400 -0.091 0.000 2.116 102 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 102 K C 2.037 178.589 176.600 -0.080 0.000 1.052 102 K CA 1.178 57.423 56.287 -0.069 0.000 0.952 102 K CB -0.733 31.743 32.500 -0.041 0.000 0.729 102 K HN 0.376 nan 8.250 nan 0.000 0.446 103 A N -0.049 122.716 122.820 -0.091 0.000 2.168 103 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 103 A C 1.853 179.362 177.584 -0.124 0.000 1.152 103 A CA 0.878 52.869 52.037 -0.077 0.000 0.716 103 A CB -0.265 18.716 19.000 -0.031 0.000 0.794 103 A HN 0.165 nan 8.150 nan 0.000 0.465 104 L N -0.572 120.524 121.223 -0.212 0.000 2.145 104 L HA 0.070 4.410 4.340 -0.000 0.000 0.201 104 L C 2.209 179.005 176.870 -0.123 0.000 1.075 104 L CA 1.684 56.390 54.840 -0.222 0.000 0.773 104 L CB -0.483 41.361 42.059 -0.358 0.000 0.936 104 L HN 0.426 nan 8.230 nan 0.000 0.451 105 E N -1.077 119.059 120.200 -0.106 0.000 2.106 105 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 105 E C 1.746 178.317 176.600 -0.049 0.000 0.984 105 E CA 1.703 58.063 56.400 -0.067 0.000 0.806 105 E CB -0.177 29.489 29.700 -0.057 0.000 0.750 105 E HN 0.599 nan 8.360 nan 0.000 0.458 106 T N -1.784 112.741 114.554 -0.049 0.000 3.113 106 T HA -0.055 4.295 4.350 -0.000 0.000 0.256 106 T C 1.757 176.440 174.700 -0.029 0.000 1.131 106 T CA 0.474 62.554 62.100 -0.033 0.000 1.074 106 T CB 0.273 69.125 68.868 -0.028 0.000 0.944 106 T HN 0.032 nan 8.240 nan 0.000 0.516 107 Q N 0.350 120.127 119.800 -0.039 0.000 2.269 107 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 107 Q C 2.035 178.021 176.000 -0.024 0.000 0.946 107 Q CA 0.520 56.306 55.803 -0.029 0.000 0.877 107 Q CB -0.081 28.634 28.738 -0.038 0.000 0.963 107 Q HN 0.456 nan 8.270 nan 0.000 0.472 108 V N 0.152 120.048 119.914 -0.030 0.000 2.237 108 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 108 V C 2.240 178.326 176.094 -0.013 0.000 1.046 108 V CA 1.744 64.030 62.300 -0.024 0.000 1.007 108 V CB -0.715 31.091 31.823 -0.029 0.000 0.638 108 V HN 0.448 nan 8.190 nan 0.000 0.445 109 V N 1.090 120.997 119.914 -0.012 0.000 2.282 109 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 109 V C 2.754 178.850 176.094 0.003 0.000 1.057 109 V CA 3.345 65.642 62.300 -0.004 0.000 1.032 109 V CB -0.863 30.957 31.823 -0.006 0.000 0.645 109 V HN 0.864 nan 8.190 nan 0.000 0.447 110 T N -1.415 113.139 114.554 0.001 0.000 2.759 110 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 110 T C 1.924 176.633 174.700 0.015 0.000 1.042 110 T CA 2.123 64.227 62.100 0.006 0.000 1.140 110 T CB -0.671 68.199 68.868 0.003 0.000 0.864 110 T HN 0.508 nan 8.240 nan 0.000 0.455 111 L N 1.112 122.343 121.223 0.013 0.000 2.156 111 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 111 L C 2.852 179.749 176.870 0.046 0.000 1.095 111 L CA 1.479 56.332 54.840 0.022 0.000 0.770 111 L CB -0.414 41.648 42.059 0.005 0.000 0.914 111 L HN 0.472 nan 8.230 nan 0.000 0.439 112 K N 0.397 120.819 120.400 0.037 0.000 2.365 112 K HA -0.124 4.196 4.320 -0.000 0.000 0.197 112 K C 1.608 178.260 176.600 0.087 0.000 1.042 112 K CA 1.085 57.411 56.287 0.064 0.000 0.987 112 K CB -0.093 32.426 32.500 0.032 0.000 0.779 112 K HN 0.455 nan 8.250 nan 0.000 0.484 113 E N 0.694 120.926 120.200 0.052 0.000 2.400 113 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 113 E C 1.720 178.340 176.600 0.033 0.000 1.012 113 E CA 0.037 56.458 56.400 0.036 0.000 0.875 113 E CB 0.026 29.737 29.700 0.018 0.000 0.859 113 E HN 0.142 nan 8.360 nan 0.000 0.498 114 L N 0.671 121.924 121.223 0.049 0.000 2.509 114 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 114 L C 1.923 178.833 176.870 0.067 0.000 1.123 114 L CA 1.062 55.927 54.840 0.042 0.000 0.856 114 L CB -0.167 41.914 42.059 0.038 0.000 0.985 114 L HN 0.262 nan 8.230 nan 0.000 0.456 115 H N -1.995 117.073 119.070 -0.003 0.000 2.399 115 H HA 0.049 4.605 4.556 -0.000 0.000 0.300 115 H C 2.133 177.459 175.328 -0.003 0.000 1.048 115 H CA 1.598 57.644 56.048 -0.003 0.000 1.370 115 H CB 0.205 29.965 29.762 -0.003 0.000 1.428 115 H HN 0.193 nan 8.280 nan 0.000 0.534 116 S N -0.270 115.356 115.700 -0.123 0.000 2.368 116 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 116 S C 2.350 176.874 174.600 -0.128 0.000 1.030 116 S CA 1.272 59.375 58.200 -0.162 0.000 0.999 116 S CB -0.440 62.732 63.200 -0.046 0.000 0.844 116 S HN 0.728 nan 8.310 nan 0.000 0.459 117 S N 1.319 116.976 115.700 -0.072 0.000 2.368 117 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 117 S C 1.813 176.377 174.600 -0.060 0.000 1.029 117 S CA 1.543 59.713 58.200 -0.051 0.000 0.988 117 S CB -0.984 62.201 63.200 -0.024 0.000 0.838 117 S HN 0.437 nan 8.310 nan 0.000 0.462 118 T N 1.523 116.036 114.554 -0.068 0.000 2.985 118 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 118 T C 1.835 176.482 174.700 -0.088 0.000 1.076 118 T CA 1.520 63.586 62.100 -0.056 0.000 1.135 118 T CB -0.577 68.278 68.868 -0.023 0.000 0.890 118 T HN 0.537 nan 8.240 nan 0.000 0.480 119 T N 2.198 116.648 114.554 -0.172 0.000 2.851 119 T HA 0.123 4.473 4.350 -0.000 0.000 0.262 119 T C 1.877 176.511 174.700 -0.109 0.000 1.043 119 T CA 0.583 62.574 62.100 -0.183 0.000 1.140 119 T CB -0.300 68.351 68.868 -0.361 0.000 0.872 119 T HN 0.223 nan 8.240 nan 0.000 0.446 120 L N 0.878 122.040 121.223 -0.102 0.000 2.217 120 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 120 L C 2.424 179.267 176.870 -0.045 0.000 1.107 120 L CA 1.466 56.268 54.840 -0.064 0.000 0.783 120 L CB -0.177 41.848 42.059 -0.057 0.000 0.919 120 L HN 0.242 nan 8.230 nan 0.000 0.442 121 E N -0.734 119.439 120.200 -0.045 0.000 2.299 121 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 121 E C 1.373 177.958 176.600 -0.026 0.000 0.998 121 E CA 0.554 56.936 56.400 -0.030 0.000 0.851 121 E CB 0.155 29.840 29.700 -0.027 0.000 0.795 121 E HN 0.528 nan 8.360 nan 0.000 0.492 122 N N 1.103 119.785 118.700 -0.031 0.000 2.416 122 N HA -0.077 4.663 4.740 -0.000 0.000 0.177 122 N C 0.829 176.327 175.510 -0.019 0.000 1.036 122 N CA 0.686 53.723 53.050 -0.022 0.000 0.901 122 N CB 0.086 38.560 38.487 -0.022 0.000 0.976 122 N HN 0.234 nan 8.380 nan 0.000 0.444 123 D N 0.594 120.979 120.400 -0.024 0.000 2.194 123 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 123 D C 2.115 178.406 176.300 -0.015 0.000 0.964 123 D CA 0.922 54.910 54.000 -0.020 0.000 0.846 123 D CB 0.011 40.797 40.800 -0.024 0.000 0.962 123 D HN 0.458 nan 8.370 nan 0.000 0.490 124 Q N 0.725 120.515 119.800 -0.016 0.000 2.096 124 Q HA 0.056 4.396 4.340 -0.000 0.000 0.197 124 Q C 2.368 178.362 176.000 -0.010 0.000 0.964 124 Q CA 0.438 56.234 55.803 -0.013 0.000 0.838 124 Q CB -0.939 27.791 28.738 -0.013 0.000 0.906 124 Q HN 0.302 nan 8.270 nan 0.000 0.444 125 L N -0.472 120.745 121.223 -0.010 0.000 2.275 125 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 125 L C 2.766 179.632 176.870 -0.006 0.000 1.119 125 L CA 1.158 55.994 54.840 -0.008 0.000 0.790 125 L CB -0.012 42.043 42.059 -0.008 0.000 0.919 125 L HN 0.311 nan 8.230 nan 0.000 0.443 126 R N -0.598 119.897 120.500 -0.007 0.000 2.153 126 R HA -0.082 4.258 4.340 -0.000 0.000 0.218 126 R C 2.318 178.615 176.300 -0.005 0.000 1.072 126 R CA 0.805 56.902 56.100 -0.006 0.000 0.990 126 R CB 0.015 30.311 30.300 -0.006 0.000 0.889 126 R HN 0.253 nan 8.270 nan 0.000 0.452 127 Q N -0.002 119.795 119.800 -0.006 0.000 2.172 127 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 127 Q C 1.394 177.392 176.000 -0.004 0.000 0.964 127 Q CA 1.045 56.845 55.803 -0.005 0.000 0.855 127 Q CB 0.192 28.927 28.738 -0.006 0.000 0.918 127 Q HN 0.141 nan 8.270 nan 0.000 0.444 128 K N 0.023 120.420 120.400 -0.004 0.000 2.116 128 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 128 K C 2.151 178.749 176.600 -0.003 0.000 1.052 128 K CA 0.431 56.716 56.287 -0.004 0.000 0.952 128 K CB -0.216 32.282 32.500 -0.004 0.000 0.729 128 K HN 0.033 nan 8.250 nan 0.000 0.446 129 V N 1.429 121.341 119.914 -0.003 0.000 2.323 129 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 129 V C 2.870 178.963 176.094 -0.002 0.000 1.041 129 V CA 2.370 64.669 62.300 -0.002 0.000 1.025 129 V CB -0.701 31.121 31.823 -0.002 0.000 0.656 129 V HN 0.335 nan 8.190 nan 0.000 0.451 130 R N -0.403 120.095 120.500 -0.002 0.000 2.148 130 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 130 R C 1.914 178.213 176.300 -0.002 0.000 1.103 130 R CA 1.604 57.703 56.100 -0.002 0.000 0.983 130 R CB -0.889 29.410 30.300 -0.002 0.000 0.874 130 R HN 0.703 nan 8.270 nan 0.000 0.451 131 Q N -0.462 119.337 119.800 -0.002 0.000 2.354 131 Q HA 0.254 4.594 4.340 -0.000 0.000 0.203 131 Q C 2.025 178.024 176.000 -0.002 0.000 0.933 131 Q CA 0.671 56.473 55.803 -0.002 0.000 0.901 131 Q CB 0.311 29.047 28.738 -0.002 0.000 1.007 131 Q HN 0.500 nan 8.270 nan 0.000 0.495 132 L N 0.620 121.842 121.223 -0.002 0.000 2.307 132 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 132 L C 2.081 178.950 176.870 -0.001 0.000 1.099 132 L CA 0.818 55.657 54.840 -0.001 0.000 0.816 132 L CB -0.031 42.027 42.059 -0.001 0.000 0.952 132 L HN 0.286 nan 8.230 nan 0.000 0.455 133 E N -0.452 119.747 120.200 -0.001 0.000 2.400 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 133 E C 1.686 178.286 176.600 -0.001 0.000 1.012 133 E CA 0.397 56.797 56.400 -0.001 0.000 0.875 133 E CB 0.142 29.842 29.700 -0.000 0.000 0.859 133 E HN 0.275 nan 8.360 nan 0.000 0.498 134 E N 2.127 122.327 120.200 -0.001 0.000 2.102 134 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 134 E C 1.946 178.546 176.600 -0.001 0.000 0.971 134 E CA 1.162 57.562 56.400 -0.001 0.000 0.821 134 E CB 0.011 29.710 29.700 -0.001 0.000 0.777 134 E HN 0.372 nan 8.360 nan 0.000 0.460 135 E N -0.522 119.678 120.200 -0.001 0.000 2.204 135 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 135 E C 1.657 178.256 176.600 -0.001 0.000 0.989 135 E CA 0.735 57.134 56.400 -0.001 0.000 0.824 135 E CB 0.004 29.703 29.700 -0.001 0.000 0.756 135 E HN 0.281 nan 8.360 nan 0.000 0.477 136 L N 0.273 121.496 121.223 -0.001 0.000 2.446 136 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 136 L C 2.513 179.383 176.870 -0.000 0.000 1.116 136 L CA 1.529 56.369 54.840 -0.000 0.000 0.844 136 L CB -0.294 41.765 42.059 -0.000 0.000 0.970 136 L HN 0.057 nan 8.230 nan 0.000 0.457 137 R N -0.169 120.331 120.500 -0.000 0.000 2.093 137 R HA 0.167 4.507 4.340 -0.000 0.000 0.224 137 R C 1.851 178.151 176.300 -0.000 0.000 1.101 137 R CA 1.473 57.572 56.100 -0.000 0.000 0.979 137 R CB -1.767 28.533 30.300 -0.000 0.000 0.877 137 R HN 0.361 nan 8.270 nan 0.000 0.441 138 I N 0.320 120.890 120.570 -0.000 0.000 3.752 138 I HA 0.616 4.786 4.170 -0.000 0.000 0.313 138 I C 0.681 176.798 176.117 -0.000 0.000 1.304 138 I CA 0.266 61.566 61.300 -0.000 0.000 1.171 138 I CB -1.074 36.925 38.000 -0.000 0.000 1.038 138 I HN 0.342 nan 8.210 nan 0.000 0.427 139 L N 0.000 121.223 121.223 -0.000 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 139 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 139 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502