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 2o94_1_A DATA FIRST_RESID 62 DATA SEQUENCE AEPALREQQL QQELLALKQK QQIQRQILIA EFQRQFEQLS RQHEAQLHEH DATA SEQUENCE IKQQQEMLAM KHQQELLE 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.584 177.584 -0.000 0.000 1.274 62 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 62 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 E N -1.012 119.188 120.200 -0.001 0.000 3.952 63 E HA 0.195 4.545 4.350 -0.000 0.000 0.223 63 E C -1.286 175.313 176.600 -0.001 0.000 1.295 63 E CA 0.524 56.924 56.400 -0.000 0.000 1.670 63 E CB 0.488 30.188 29.700 -0.000 0.000 1.588 63 E HN 0.391 nan 8.360 nan 0.000 0.664 64 P HA -0.084 nan 4.420 nan 0.000 0.215 64 P C 1.054 178.353 177.300 -0.001 0.000 1.157 64 P CA 1.935 65.034 63.100 -0.001 0.000 0.863 64 P CB -0.124 31.576 31.700 -0.001 0.000 0.787 65 A N -1.422 121.398 122.820 -0.001 0.000 2.259 65 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 65 A C 2.069 179.653 177.584 -0.001 0.000 1.178 65 A CA 0.852 52.889 52.037 -0.001 0.000 0.734 65 A CB -1.263 17.737 19.000 -0.001 0.000 0.774 65 A HN 0.166 nan 8.150 nan 0.000 0.481 66 L N -1.996 119.226 121.223 -0.001 0.000 2.349 66 L HA 0.264 4.604 4.340 -0.000 0.000 0.200 66 L C 2.220 179.090 176.870 -0.001 0.000 1.064 66 L CA 1.020 55.860 54.840 -0.001 0.000 0.821 66 L CB -0.258 41.800 42.059 -0.001 0.000 1.027 66 L HN 0.232 nan 8.230 nan 0.000 0.476 67 R N 0.140 120.640 120.500 -0.001 0.000 2.159 67 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 67 R C 2.114 178.414 176.300 -0.001 0.000 1.131 67 R CA 1.591 57.691 56.100 -0.001 0.000 0.982 67 R CB -0.292 30.008 30.300 -0.001 0.000 0.868 67 R HN 0.534 nan 8.270 nan 0.000 0.453 68 E N -0.292 119.907 120.200 -0.001 0.000 2.028 68 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 68 E C 1.797 178.396 176.600 -0.001 0.000 0.988 68 E CA 1.208 57.607 56.400 -0.001 0.000 0.799 68 E CB -0.089 29.610 29.700 -0.001 0.000 0.755 68 E HN 0.443 nan 8.360 nan 0.000 0.447 69 Q N 0.370 120.169 119.800 -0.001 0.000 2.226 69 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 69 Q C 2.170 178.169 176.000 -0.001 0.000 0.975 69 Q CA 1.650 57.452 55.803 -0.001 0.000 0.866 69 Q CB 0.007 28.744 28.738 -0.001 0.000 0.915 69 Q HN 0.356 nan 8.270 nan 0.000 0.440 70 Q N 0.239 120.039 119.800 -0.001 0.000 1.948 70 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 70 Q C 2.155 178.154 176.000 -0.001 0.000 0.992 70 Q CA 1.822 57.624 55.803 -0.001 0.000 0.849 70 Q CB -0.270 28.467 28.738 -0.001 0.000 0.918 70 Q HN 0.462 nan 8.270 nan 0.000 0.421 71 L N 0.386 121.608 121.223 -0.001 0.000 1.997 71 L HA -0.328 4.012 4.340 -0.000 0.000 0.216 71 L C 2.730 179.599 176.870 -0.001 0.000 1.074 71 L CA 2.046 56.885 54.840 -0.001 0.000 0.763 71 L CB -0.809 41.249 42.059 -0.001 0.000 0.890 71 L HN 0.470 nan 8.230 nan 0.000 0.434 72 Q N -0.708 119.091 119.800 -0.001 0.000 2.173 72 Q HA -0.333 4.007 4.340 -0.000 0.000 0.208 72 Q C 2.209 178.208 176.000 -0.001 0.000 0.989 72 Q CA 2.043 57.846 55.803 -0.002 0.000 0.872 72 Q CB -0.204 28.534 28.738 -0.001 0.000 0.909 72 Q HN 0.554 nan 8.270 nan 0.000 0.420 73 Q N 0.247 120.047 119.800 -0.001 0.000 2.062 73 Q HA -0.128 4.212 4.340 -0.000 0.000 0.196 73 Q C 1.855 177.854 176.000 -0.001 0.000 0.967 73 Q CA 0.903 56.705 55.803 -0.001 0.000 0.832 73 Q CB 0.297 29.034 28.738 -0.001 0.000 0.899 73 Q HN 0.373 nan 8.270 nan 0.000 0.442 74 E N 0.402 120.602 120.200 -0.001 0.000 2.097 74 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 74 E C 2.028 178.627 176.600 -0.002 0.000 1.000 74 E CA 1.027 57.427 56.400 -0.001 0.000 0.804 74 E CB -0.232 29.467 29.700 -0.001 0.000 0.740 74 E HN 0.226 nan 8.360 nan 0.000 0.454 75 L N 1.380 122.602 121.223 -0.002 0.000 1.956 75 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 75 L C 2.289 179.158 176.870 -0.002 0.000 1.073 75 L CA 1.668 56.507 54.840 -0.002 0.000 0.762 75 L CB -0.628 41.429 42.059 -0.002 0.000 0.889 75 L HN 0.126 nan 8.230 nan 0.000 0.433 76 L N -0.802 120.419 121.223 -0.002 0.000 2.450 76 L HA -0.232 4.108 4.340 -0.000 0.000 0.225 76 L C 2.341 179.209 176.870 -0.002 0.000 1.145 76 L CA 0.824 55.663 54.840 -0.002 0.000 0.801 76 L CB -0.802 41.256 42.059 -0.002 0.000 0.924 76 L HN 0.461 nan 8.230 nan 0.000 0.447 77 A N -0.370 122.449 122.820 -0.002 0.000 1.887 77 A HA -0.071 4.248 4.320 -0.000 0.000 0.212 77 A C 2.121 179.704 177.584 -0.002 0.000 1.198 77 A CA 0.466 52.502 52.037 -0.001 0.000 0.628 77 A CB -0.409 18.590 19.000 -0.001 0.000 0.847 77 A HN 0.233 nan 8.150 nan 0.000 0.449 78 L N 0.468 121.690 121.223 -0.002 0.000 1.990 78 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 78 L C 2.533 179.401 176.870 -0.003 0.000 1.072 78 L CA 2.582 57.421 54.840 -0.002 0.000 0.755 78 L CB -0.337 41.721 42.059 -0.003 0.000 0.889 78 L HN 0.527 nan 8.230 nan 0.000 0.432 79 K N -0.944 119.455 120.400 -0.003 0.000 2.001 79 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 79 K C 2.220 178.818 176.600 -0.003 0.000 1.050 79 K CA 2.205 58.490 56.287 -0.004 0.000 0.934 79 K CB -0.333 32.164 32.500 -0.004 0.000 0.718 79 K HN 0.437 nan 8.250 nan 0.000 0.443 80 Q N 0.709 120.508 119.800 -0.002 0.000 2.096 80 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 80 Q C 2.077 178.076 176.000 -0.002 0.000 0.982 80 Q CA 2.062 57.864 55.803 -0.002 0.000 0.850 80 Q CB -0.036 28.701 28.738 -0.001 0.000 0.901 80 Q HN 0.279 nan 8.270 nan 0.000 0.422 81 K N 0.183 120.583 120.400 -0.001 0.000 1.971 81 K HA -0.249 4.071 4.320 -0.000 0.000 0.221 81 K C 2.094 178.694 176.600 -0.001 0.000 1.050 81 K CA 2.187 58.473 56.287 -0.001 0.000 0.967 81 K CB -0.167 32.333 32.500 -0.001 0.000 0.733 81 K HN 0.225 nan 8.250 nan 0.000 0.445 82 Q N 0.012 119.811 119.800 -0.002 0.000 2.118 82 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 82 Q C 2.282 178.280 176.000 -0.004 0.000 0.998 82 Q CA 1.860 57.661 55.803 -0.004 0.000 0.872 82 Q CB -0.253 28.482 28.738 -0.005 0.000 0.925 82 Q HN 0.445 nan 8.270 nan 0.000 0.414 83 Q N 0.504 120.301 119.800 -0.004 0.000 2.234 83 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 83 Q C 1.792 177.790 176.000 -0.003 0.000 0.980 83 Q CA 1.238 57.038 55.803 -0.005 0.000 0.869 83 Q CB 0.009 28.744 28.738 -0.004 0.000 0.912 83 Q HN 0.502 nan 8.270 nan 0.000 0.436 84 I N -0.244 120.325 120.570 -0.001 0.000 2.385 84 I HA -0.229 3.941 4.170 -0.000 0.000 0.244 84 I C 2.445 178.563 176.117 0.002 0.000 1.089 84 I CA 0.422 61.722 61.300 0.001 0.000 1.410 84 I CB -0.327 37.674 38.000 0.002 0.000 1.117 84 I HN 0.157 nan 8.210 nan 0.000 0.429 85 Q N 0.846 120.647 119.800 0.002 0.000 2.118 85 Q HA -0.305 4.035 4.340 -0.000 0.000 0.211 85 Q C 2.324 178.325 176.000 0.002 0.000 0.998 85 Q CA 1.890 57.695 55.803 0.003 0.000 0.872 85 Q CB -0.400 28.339 28.738 0.001 0.000 0.925 85 Q HN 0.457 nan 8.270 nan 0.000 0.414 86 R N 0.457 120.956 120.500 -0.002 0.000 2.117 86 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 86 R C 2.276 178.575 176.300 -0.002 0.000 1.143 86 R CA 1.543 57.639 56.100 -0.007 0.000 0.968 86 R CB -0.154 30.139 30.300 -0.013 0.000 0.863 86 R HN 0.438 nan 8.270 nan 0.000 0.444 87 Q N -0.083 119.718 119.800 0.002 0.000 2.224 87 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 87 Q C 2.074 178.084 176.000 0.016 0.000 0.970 87 Q CA 0.976 56.783 55.803 0.007 0.000 0.865 87 Q CB 0.065 28.806 28.738 0.006 0.000 0.922 87 Q HN 0.417 nan 8.270 nan 0.000 0.445 88 I N 0.125 120.704 120.570 0.015 0.000 2.233 88 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 88 I C 2.209 178.346 176.117 0.032 0.000 1.093 88 I CA 0.434 61.747 61.300 0.021 0.000 1.380 88 I CB -0.187 37.823 38.000 0.017 0.000 1.067 88 I HN 0.196 nan 8.210 nan 0.000 0.413 89 L N 0.924 122.163 121.223 0.027 0.000 1.990 89 L HA -0.261 4.078 4.340 -0.000 0.000 0.213 89 L C 2.346 179.253 176.870 0.062 0.000 1.072 89 L CA 2.045 56.907 54.840 0.036 0.000 0.755 89 L CB -0.530 41.537 42.059 0.013 0.000 0.889 89 L HN 0.114 nan 8.230 nan 0.000 0.432 90 I N -0.162 120.433 120.570 0.042 0.000 2.179 90 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 90 I C 2.660 178.843 176.117 0.110 0.000 1.088 90 I CA 1.534 62.870 61.300 0.060 0.000 1.357 90 I CB -1.745 36.265 38.000 0.016 0.000 1.051 90 I HN 0.406 nan 8.210 nan 0.000 0.409 91 A N 0.097 122.961 122.820 0.073 0.000 1.933 91 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 91 A C 2.344 179.974 177.584 0.078 0.000 1.175 91 A CA 1.782 53.860 52.037 0.068 0.000 0.628 91 A CB -0.670 18.355 19.000 0.043 0.000 0.814 91 A HN 0.518 nan 8.150 nan 0.000 0.444 92 E N -1.102 119.146 120.200 0.080 0.000 2.023 92 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 92 E C 1.818 178.476 176.600 0.098 0.000 1.003 92 E CA 1.655 58.099 56.400 0.074 0.000 0.809 92 E CB -0.323 29.421 29.700 0.074 0.000 0.755 92 E HN 0.588 nan 8.360 nan 0.000 0.449 93 F N 1.730 121.685 119.950 0.008 0.000 2.095 93 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 93 F C 2.598 178.426 175.800 0.048 0.000 1.104 93 F CA 1.938 59.945 58.000 0.012 0.000 1.232 93 F CB -0.417 38.564 39.000 -0.032 0.000 0.987 93 F HN 0.084 nan 8.300 nan 0.000 0.475 94 Q N 1.178 121.088 119.800 0.183 0.000 2.047 94 Q HA -0.326 4.014 4.340 -0.000 0.000 0.211 94 Q C 2.505 178.529 176.000 0.039 0.000 1.005 94 Q CA 2.572 58.449 55.803 0.122 0.000 0.866 94 Q CB -0.746 28.065 28.738 0.121 0.000 0.938 94 Q HN 0.568 nan 8.270 nan 0.000 0.414 95 R N 0.051 120.556 120.500 0.008 0.000 2.082 95 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 95 R C 2.270 178.522 176.300 -0.080 0.000 1.136 95 R CA 1.995 58.080 56.100 -0.025 0.000 0.935 95 R CB -0.307 29.983 30.300 -0.016 0.000 0.842 95 R HN 0.354 nan 8.270 nan 0.000 0.430 96 Q N -0.779 118.950 119.800 -0.118 0.000 2.443 96 Q HA -0.184 4.155 4.340 -0.000 0.000 0.213 96 Q C 1.509 177.376 176.000 -0.221 0.000 0.982 96 Q CA 1.225 56.931 55.803 -0.161 0.000 0.894 96 Q CB -0.071 28.575 28.738 -0.153 0.000 0.947 96 Q HN 0.362 nan 8.270 nan 0.000 0.480 97 F N 0.434 120.114 119.950 -0.450 0.000 2.220 97 F HA 0.001 4.528 4.527 -0.000 0.000 0.290 97 F C 2.057 177.705 175.800 -0.253 0.000 1.080 97 F CA 1.098 58.828 58.000 -0.450 0.000 1.318 97 F CB 0.188 38.866 39.000 -0.536 0.000 1.063 97 F HN -0.102 nan 8.300 nan 0.000 0.498 98 E N 0.364 120.422 120.200 -0.236 0.000 2.152 98 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 98 E C 2.183 178.617 176.600 -0.276 0.000 0.983 98 E CA 1.120 57.340 56.400 -0.300 0.000 0.818 98 E CB -0.338 29.290 29.700 -0.120 0.000 0.758 98 E HN 0.596 nan 8.360 nan 0.000 0.467 99 Q N -0.287 119.385 119.800 -0.213 0.000 1.975 99 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 99 Q C 2.088 177.944 176.000 -0.241 0.000 0.990 99 Q CA 1.833 57.528 55.803 -0.181 0.000 0.845 99 Q CB -0.353 28.303 28.738 -0.136 0.000 0.913 99 Q HN 0.367 nan 8.270 nan 0.000 0.420 100 L N 0.621 121.657 121.223 -0.312 0.000 1.990 100 L HA -0.213 4.126 4.340 -0.000 0.000 0.213 100 L C 2.363 178.915 176.870 -0.530 0.000 1.072 100 L CA 2.263 56.832 54.840 -0.452 0.000 0.755 100 L CB -0.923 40.836 42.059 -0.500 0.000 0.889 100 L HN 0.206 nan 8.230 nan 0.000 0.432 101 S N -0.617 114.769 115.700 -0.525 0.000 2.387 101 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 101 S C 1.949 176.397 174.600 -0.253 0.000 1.035 101 S CA 1.465 59.405 58.200 -0.433 0.000 1.014 101 S CB -0.344 62.505 63.200 -0.584 0.000 0.836 101 S HN 0.464 nan 8.310 nan 0.000 0.466 102 R N 0.670 121.036 120.500 -0.224 0.000 2.119 102 R HA 0.041 4.380 4.340 -0.000 0.000 0.222 102 R C 2.482 178.721 176.300 -0.101 0.000 1.088 102 R CA 0.741 56.752 56.100 -0.149 0.000 0.984 102 R CB -0.271 29.950 30.300 -0.131 0.000 0.884 102 R HN 0.530 nan 8.270 nan 0.000 0.447 103 Q N 0.054 119.791 119.800 -0.106 0.000 1.889 103 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 103 Q C 1.960 177.995 176.000 0.058 0.000 0.988 103 Q CA 1.506 57.291 55.803 -0.030 0.000 0.861 103 Q CB -0.367 28.351 28.738 -0.033 0.000 0.922 103 Q HN 0.535 nan 8.270 nan 0.000 0.425 104 H N 0.162 119.193 119.070 -0.065 0.000 2.337 104 H HA -0.265 4.291 4.556 -0.000 0.000 0.288 104 H C 2.238 177.544 175.328 -0.037 0.000 1.117 104 H CA 1.513 57.532 56.048 -0.048 0.000 1.205 104 H CB 0.019 29.744 29.762 -0.062 0.000 1.353 104 H HN 0.378 nan 8.280 nan 0.000 0.480 105 E N 0.436 120.680 120.200 0.073 0.000 2.012 105 E HA -0.226 4.123 4.350 -0.000 0.000 0.197 105 E C 2.577 179.186 176.600 0.016 0.000 1.007 105 E CA 0.902 57.307 56.400 0.008 0.000 0.816 105 E CB -0.139 29.507 29.700 -0.090 0.000 0.762 105 E HN 0.455 nan 8.360 nan 0.000 0.451 106 A N 0.956 123.762 122.820 -0.023 0.000 1.915 106 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 106 A C 2.082 179.717 177.584 0.085 0.000 1.198 106 A CA 2.284 54.326 52.037 0.009 0.000 0.647 106 A CB -0.835 18.161 19.000 -0.006 0.000 0.825 106 A HN 0.421 nan 8.150 nan 0.000 0.456 107 Q N -0.760 119.085 119.800 0.075 0.000 1.975 107 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 107 Q C 2.183 178.251 176.000 0.113 0.000 0.990 107 Q CA 1.512 57.365 55.803 0.082 0.000 0.845 107 Q CB -0.411 28.363 28.738 0.060 0.000 0.913 107 Q HN 0.656 nan 8.270 nan 0.000 0.420 108 L N 0.035 121.316 121.223 0.097 0.000 2.197 108 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 108 L C 2.254 179.212 176.870 0.146 0.000 1.095 108 L CA 1.163 56.053 54.840 0.084 0.000 0.764 108 L CB -0.225 41.871 42.059 0.062 0.000 0.897 108 L HN 0.324 nan 8.230 nan 0.000 0.436 109 H N -1.230 117.859 119.070 0.032 0.000 2.384 109 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 109 H C 2.085 177.446 175.328 0.056 0.000 1.057 109 H CA 1.274 57.343 56.048 0.035 0.000 1.370 109 H CB 0.203 29.976 29.762 0.019 0.000 1.417 109 H HN 0.278 nan 8.280 nan 0.000 0.527 110 E N -0.028 120.274 120.200 0.169 0.000 2.049 110 E HA -0.330 4.020 4.350 -0.000 0.000 0.198 110 E C 2.063 178.721 176.600 0.096 0.000 1.007 110 E CA 1.428 57.890 56.400 0.103 0.000 0.809 110 E CB -0.211 29.538 29.700 0.082 0.000 0.749 110 E HN 0.564 nan 8.360 nan 0.000 0.450 111 H N 1.260 120.337 119.070 0.012 0.000 2.265 111 H HA -0.190 4.366 4.556 -0.000 0.000 0.293 111 H C 2.312 177.625 175.328 -0.025 0.000 1.089 111 H CA 2.235 58.279 56.048 -0.007 0.000 1.244 111 H CB -0.532 29.225 29.762 -0.009 0.000 1.355 111 H HN 0.283 nan 8.280 nan 0.000 0.485 112 I N 0.617 121.316 120.570 0.215 0.000 2.248 112 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 112 I C 2.840 178.962 176.117 0.009 0.000 1.107 112 I CA 1.494 62.843 61.300 0.082 0.000 1.373 112 I CB -0.375 37.569 38.000 -0.093 0.000 1.055 112 I HN 0.269 nan 8.210 nan 0.000 0.418 113 K N 0.716 121.118 120.400 0.004 0.000 2.025 113 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 113 K C 2.130 178.718 176.600 -0.020 0.000 1.049 113 K CA 1.435 57.719 56.287 -0.006 0.000 0.933 113 K CB 0.046 32.554 32.500 0.014 0.000 0.714 113 K HN 0.337 nan 8.250 nan 0.000 0.438 114 Q N -0.197 119.579 119.800 -0.040 0.000 2.187 114 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 114 Q C 1.834 177.780 176.000 -0.089 0.000 0.957 114 Q CA 0.699 56.461 55.803 -0.068 0.000 0.857 114 Q CB 0.178 28.860 28.738 -0.093 0.000 0.929 114 Q HN 0.262 nan 8.270 nan 0.000 0.453 115 Q N 0.782 120.515 119.800 -0.112 0.000 2.515 115 Q HA -0.168 4.172 4.340 -0.000 0.000 0.212 115 Q C 1.691 177.670 176.000 -0.035 0.000 0.970 115 Q CA 0.712 56.461 55.803 -0.091 0.000 0.941 115 Q CB 0.235 28.943 28.738 -0.050 0.000 0.998 115 Q HN 0.478 nan 8.270 nan 0.000 0.518 116 Q N 0.335 120.117 119.800 -0.029 0.000 1.984 116 Q HA -0.148 4.192 4.340 -0.000 0.000 0.196 116 Q C 1.371 177.362 176.000 -0.014 0.000 0.975 116 Q CA 1.096 56.889 55.803 -0.017 0.000 0.827 116 Q CB 0.018 28.747 28.738 -0.015 0.000 0.894 116 Q HN 0.399 nan 8.270 nan 0.000 0.438 117 E N 0.767 120.957 120.200 -0.017 0.000 2.097 117 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 117 E C 2.115 178.709 176.600 -0.010 0.000 1.000 117 E CA 1.405 57.798 56.400 -0.012 0.000 0.804 117 E CB -0.294 29.397 29.700 -0.016 0.000 0.740 117 E HN 0.393 nan 8.360 nan 0.000 0.454 118 M N 1.312 120.900 119.600 -0.021 0.000 2.286 118 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 118 M C 2.191 178.492 176.300 0.001 0.000 1.071 118 M CA 1.775 57.065 55.300 -0.016 0.000 1.091 118 M CB -0.828 31.752 32.600 -0.032 0.000 1.260 118 M HN 0.187 nan 8.290 nan 0.000 0.442 119 L N 0.066 121.289 121.223 0.000 0.000 2.263 119 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 119 L C 2.540 179.428 176.870 0.029 0.000 1.111 119 L CA 0.962 55.809 54.840 0.012 0.000 0.773 119 L CB -1.015 41.042 42.059 -0.003 0.000 0.906 119 L HN 0.508 nan 8.230 nan 0.000 0.439 120 A N 0.003 122.835 122.820 0.020 0.000 1.821 120 A HA -0.269 4.051 4.320 -0.000 0.000 0.215 120 A C 2.241 179.852 177.584 0.045 0.000 1.214 120 A CA 1.605 53.660 52.037 0.029 0.000 0.608 120 A CB -0.619 18.389 19.000 0.013 0.000 0.862 120 A HN 0.321 nan 8.150 nan 0.000 0.448 121 M N -0.038 119.577 119.600 0.025 0.000 2.346 121 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 121 M C 1.822 178.137 176.300 0.024 0.000 1.064 121 M CA 2.148 57.459 55.300 0.018 0.000 1.083 121 M CB -0.139 32.464 32.600 0.005 0.000 1.399 121 M HN 0.505 nan 8.290 nan 0.000 0.435 122 K N -1.973 118.452 120.400 0.042 0.000 2.439 122 K HA -0.143 4.177 4.320 -0.000 0.000 0.197 122 K C 1.075 177.730 176.600 0.091 0.000 1.041 122 K CA 1.686 58.004 56.287 0.052 0.000 0.970 122 K CB -0.259 32.276 32.500 0.058 0.000 0.773 122 K HN 0.463 nan 8.250 nan 0.000 0.479 123 H N -1.005 118.060 119.070 -0.007 0.000 3.794 123 H HA 0.169 4.725 4.556 -0.000 0.000 0.258 123 H C 1.455 176.779 175.328 -0.006 0.000 1.120 123 H CA 0.352 56.397 56.048 -0.006 0.000 1.166 123 H CB 0.521 30.279 29.762 -0.005 0.000 1.517 123 H HN 0.388 nan 8.280 nan 0.000 0.615 124 Q N 0.016 119.859 119.800 0.071 0.000 2.163 124 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 124 Q C 1.880 177.875 176.000 -0.009 0.000 0.954 124 Q CA 1.340 57.163 55.803 0.034 0.000 0.851 124 Q CB 0.129 28.886 28.738 0.032 0.000 0.928 124 Q HN 0.460 nan 8.270 nan 0.000 0.459 125 Q N 0.309 120.098 119.800 -0.019 0.000 2.376 125 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 125 Q C 1.691 177.655 176.000 -0.060 0.000 0.921 125 Q CA 0.319 56.104 55.803 -0.030 0.000 0.911 125 Q CB 0.377 29.103 28.738 -0.020 0.000 1.032 125 Q HN 0.393 nan 8.270 nan 0.000 0.510 126 E N 0.496 120.638 120.200 -0.097 0.000 2.511 126 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 126 E C 1.452 177.927 176.600 -0.209 0.000 1.066 126 E CA 0.055 56.360 56.400 -0.159 0.000 0.871 126 E CB 0.288 29.858 29.700 -0.217 0.000 0.863 126 E HN 0.312 nan 8.360 nan 0.000 0.520 127 L N -0.001 121.127 121.223 -0.157 0.000 2.249 127 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 127 L C 1.795 178.621 176.870 -0.074 0.000 1.090 127 L CA 0.918 55.686 54.840 -0.121 0.000 0.802 127 L CB -0.000 42.020 42.059 -0.064 0.000 0.947 127 L HN 0.095 nan 8.230 nan 0.000 0.453 128 L N -0.797 120.390 121.223 -0.059 0.000 2.492 128 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 128 L C 1.041 177.885 176.870 -0.043 0.000 1.132 128 L CA 0.626 55.442 54.840 -0.040 0.000 0.850 128 L CB -0.643 41.398 42.059 -0.030 0.000 0.966 128 L HN 0.213 nan 8.230 nan 0.000 0.454 129 E N 0.000 120.165 120.200 -0.059 0.000 0.000 129 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 129 E CA 0.000 56.368 56.400 -0.054 0.000 0.000 129 E CB 0.000 29.665 29.700 -0.059 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000