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 1rdl_1_2 DATA FIRST_RESID 114 DATA SEQUENCE KKYFMSSVRR MPLNRAKALc SELQGTVATP RNAEENRAIQ NVAKDVAFLG DATA SEQUENCE ITDQRTENVF EDLTGNRVRY TNWNEGEPNN VGSGENcVVL LTNGKWNDVP DATA SEQUENCE cSDSFLVVcE FS 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 114 K HA 0.000 nan 4.320 nan 0.000 0.191 114 K C 0.000 176.182 176.600 -0.697 0.000 0.988 114 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 114 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 115 K N 1.626 121.668 120.400 -0.596 0.000 2.143 115 K HA 0.339 4.848 4.320 0.315 0.000 0.272 115 K C -1.244 174.827 176.600 -0.882 0.000 1.001 115 K CA -0.555 55.253 56.287 -0.798 0.000 0.915 115 K CB 0.598 32.685 32.500 -0.689 0.000 1.047 115 K HN 0.270 nan 8.250 nan 0.000 0.458 116 Y N 1.526 121.561 120.300 -0.441 0.000 2.393 116 Y HA 0.434 5.173 4.550 0.314 0.000 0.341 116 Y C -0.507 175.182 175.900 -0.351 0.000 0.988 116 Y CA -1.172 56.751 58.100 -0.296 0.000 1.078 116 Y CB 0.805 39.227 38.460 -0.062 0.000 1.203 116 Y HN 0.323 nan 8.280 nan 0.000 0.453 117 F N 2.986 123.099 119.950 0.273 0.000 2.495 117 F HA 0.744 5.461 4.527 0.316 0.000 0.327 117 F C -0.562 175.356 175.800 0.197 0.000 1.103 117 F CA -1.102 57.019 58.000 0.202 0.000 0.949 117 F CB 1.719 40.783 39.000 0.108 0.000 1.142 117 F HN 0.268 nan 8.300 nan 0.000 0.457 118 M N 1.916 121.762 119.600 0.411 0.000 2.386 118 M HA 0.401 5.070 4.480 0.315 0.000 0.293 118 M C -0.343 176.093 176.300 0.226 0.000 1.120 118 M CA -0.379 55.086 55.300 0.275 0.000 0.909 118 M CB 2.384 35.139 32.600 0.259 0.000 1.661 118 M HN 0.432 nan 8.290 nan 0.000 0.452 119 S N 0.963 116.755 115.700 0.154 0.000 2.578 119 S HA 0.783 5.442 4.470 0.315 0.000 0.283 119 S C -0.025 174.639 174.600 0.106 0.000 1.195 119 S CA -0.643 57.627 58.200 0.118 0.000 1.050 119 S CB 0.730 63.980 63.200 0.084 0.000 1.012 119 S HN 0.790 nan 8.310 nan 0.000 0.511 120 S N 2.912 118.673 115.700 0.102 0.000 2.624 120 S HA 0.356 5.015 4.470 0.315 0.000 0.263 120 S C 0.965 175.606 174.600 0.068 0.000 1.287 120 S CA -0.678 57.576 58.200 0.089 0.000 0.990 120 S CB 0.947 64.205 63.200 0.097 0.000 0.950 120 S HN 0.545 nan 8.310 nan 0.000 0.561 121 V N 0.782 120.730 119.914 0.057 0.000 2.672 121 V HA 0.120 4.429 4.120 0.315 0.000 0.242 121 V C 1.358 177.475 176.094 0.038 0.000 1.059 121 V CA 1.135 63.460 62.300 0.042 0.000 1.081 121 V CB -0.704 31.139 31.823 0.034 0.000 0.752 121 V HN 0.918 nan 8.190 nan 0.000 0.472 122 R N 1.001 121.527 120.500 0.043 0.000 2.596 122 R HA 0.582 5.111 4.340 0.315 0.000 0.267 122 R C -0.475 175.853 176.300 0.046 0.000 1.026 122 R CA -0.760 55.361 56.100 0.036 0.000 1.087 122 R CB 1.031 31.350 30.300 0.031 0.000 1.132 122 R HN 0.125 nan 8.270 nan 0.000 0.531 123 R N 1.548 122.064 120.500 0.027 0.000 2.428 123 R HA 0.469 4.998 4.340 0.315 0.000 0.294 123 R C -0.145 176.181 176.300 0.042 0.000 1.000 123 R CA -0.581 55.533 56.100 0.023 0.000 0.960 123 R CB 1.572 31.843 30.300 -0.049 0.000 1.076 123 R HN 0.758 nan 8.270 nan 0.000 0.475 124 M N 0.398 120.061 119.600 0.105 0.000 2.682 124 M HA 0.542 5.211 4.480 0.315 0.000 0.272 124 M C -2.988 173.473 176.300 0.268 0.000 1.232 124 M CA -2.356 53.021 55.300 0.129 0.000 0.849 124 M CB 2.730 35.398 32.600 0.113 0.000 1.695 124 M HN 0.266 nan 8.290 nan 0.000 0.481 125 P HA 0.122 nan 4.420 nan 0.000 0.274 125 P C 0.516 177.869 177.300 0.089 0.000 1.256 125 P CA -0.446 62.815 63.100 0.269 0.000 0.795 125 P CB 1.093 32.868 31.700 0.125 0.000 1.038 126 L N 1.745 122.814 121.223 -0.257 0.000 2.013 126 L HA -0.217 4.312 4.340 0.315 0.000 0.212 126 L C 2.078 178.796 176.870 -0.254 0.000 1.073 126 L CA 2.062 56.533 54.840 -0.615 0.000 0.753 126 L CB -1.399 40.199 42.059 -0.769 0.000 0.890 126 L HN 0.296 nan 8.230 nan 0.000 0.432 127 N N -0.515 118.103 118.700 -0.137 0.000 2.149 127 N HA -0.177 4.752 4.740 0.315 0.000 0.188 127 N C 1.854 177.338 175.510 -0.044 0.000 1.019 127 N CA 1.124 54.127 53.050 -0.077 0.000 0.857 127 N CB -0.303 38.157 38.487 -0.045 0.000 0.997 127 N HN 0.372 nan 8.380 nan 0.000 0.426 128 R N 0.866 121.355 120.500 -0.018 0.000 2.115 128 R HA 0.124 4.653 4.340 0.315 0.000 0.226 128 R C 2.089 178.400 176.300 0.018 0.000 1.100 128 R CA 0.729 56.835 56.100 0.011 0.000 0.980 128 R CB -0.717 29.604 30.300 0.036 0.000 0.875 128 R HN 0.205 nan 8.270 nan 0.000 0.445 129 A N 1.697 124.523 122.820 0.009 0.000 1.902 129 A HA -0.175 4.334 4.320 0.315 0.000 0.217 129 A C 2.107 179.686 177.584 -0.007 0.000 1.181 129 A CA 1.431 53.486 52.037 0.030 0.000 0.623 129 A CB -0.282 18.734 19.000 0.027 0.000 0.818 129 A HN 0.215 nan 8.150 nan 0.000 0.443 130 K N -0.371 119.998 120.400 -0.053 0.000 2.026 130 K HA -0.089 4.420 4.320 0.315 0.000 0.208 130 K C 2.345 178.932 176.600 -0.021 0.000 1.048 130 K CA 1.206 57.462 56.287 -0.051 0.000 0.929 130 K CB -0.366 32.093 32.500 -0.069 0.000 0.713 130 K HN 0.434 nan 8.250 nan 0.000 0.439 131 A N 1.459 124.273 122.820 -0.009 0.000 1.940 131 A HA -0.177 4.332 4.320 0.315 0.000 0.219 131 A C 2.104 179.704 177.584 0.027 0.000 1.176 131 A CA 1.305 53.346 52.037 0.007 0.000 0.631 131 A CB -0.546 18.460 19.000 0.008 0.000 0.814 131 A HN 0.265 nan 8.150 nan 0.000 0.446 132 L N -0.090 121.155 121.223 0.036 0.000 1.994 132 L HA -0.164 4.365 4.340 0.315 0.000 0.208 132 L C 2.473 179.393 176.870 0.084 0.000 1.071 132 L CA 2.418 57.295 54.840 0.062 0.000 0.745 132 L CB -1.039 41.063 42.059 0.072 0.000 0.892 132 L HN 0.458 nan 8.230 nan 0.000 0.431 133 c N -0.802 117.834 118.600 0.060 0.000 2.429 133 c HA -0.100 4.660 4.570 0.315 0.000 0.277 133 c C 2.839 176.957 174.090 0.046 0.000 1.262 133 c CA 1.125 57.481 56.329 0.045 0.000 1.733 133 c CB -1.315 41.152 42.510 -0.072 0.000 2.010 133 c HN 0.643 nan 8.230 nan 0.000 0.483 134 S N 0.399 116.112 115.700 0.021 0.000 2.447 134 S HA -0.145 4.514 4.470 0.315 0.000 0.233 134 S C 1.758 176.397 174.600 0.064 0.000 1.006 134 S CA 1.141 59.358 58.200 0.028 0.000 0.957 134 S CB -0.333 62.871 63.200 0.006 0.000 0.773 134 S HN 0.653 nan 8.310 nan 0.000 0.507 135 E N 1.615 121.860 120.200 0.075 0.000 2.153 135 E HA -0.031 4.508 4.350 0.315 0.000 0.194 135 E C 1.067 177.727 176.600 0.099 0.000 0.988 135 E CA 0.969 57.414 56.400 0.074 0.000 0.811 135 E CB -0.156 29.584 29.700 0.065 0.000 0.746 135 E HN 0.463 nan 8.360 nan 0.000 0.466 136 L N 0.268 121.592 121.223 0.168 0.000 2.872 136 L HA 0.238 4.767 4.340 0.315 0.000 0.245 136 L C -0.100 176.955 176.870 0.307 0.000 1.211 136 L CA -0.004 54.959 54.840 0.204 0.000 1.013 136 L CB -0.104 42.073 42.059 0.197 0.000 1.326 136 L HN 0.062 nan 8.230 nan 0.000 0.525 137 Q N -0.325 119.598 119.800 0.205 0.000 2.487 137 Q HA -0.173 4.357 4.340 0.315 0.000 0.279 137 Q C 0.461 176.561 176.000 0.166 0.000 1.228 137 Q CA 0.531 56.428 55.803 0.156 0.000 0.873 137 Q CB -1.784 27.032 28.738 0.130 0.000 1.260 137 Q HN 0.652 nan 8.270 nan 0.000 0.471 138 G N -0.918 107.914 108.800 0.053 0.000 3.016 138 G HA2 0.761 4.911 3.960 0.315 0.000 0.270 138 G HA3 0.761 4.911 3.960 0.315 0.000 0.270 138 G C -0.876 173.815 174.900 -0.348 0.000 1.352 138 G CA 0.287 45.091 45.100 -0.493 0.000 1.060 138 G HN 0.027 nan 8.290 nan 0.000 0.538 139 T N -1.803 112.493 114.554 -0.430 0.000 2.865 139 T HA 0.477 5.016 4.350 0.315 0.000 0.294 139 T C -0.724 173.861 174.700 -0.191 0.000 1.119 139 T CA -0.365 61.602 62.100 -0.222 0.000 1.007 139 T CB 1.560 70.338 68.868 -0.149 0.000 1.225 139 T HN 0.408 nan 8.240 nan 0.000 0.515 140 V N 2.992 122.841 119.914 -0.109 0.000 2.521 140 V HA 0.470 4.779 4.120 0.315 0.000 0.286 140 V C 1.120 177.186 176.094 -0.047 0.000 1.034 140 V CA -0.470 61.790 62.300 -0.067 0.000 1.045 140 V CB 0.348 32.131 31.823 -0.067 0.000 0.974 140 V HN 1.095 nan 8.190 nan 0.000 0.480 141 A N 4.625 127.445 122.820 -0.000 0.000 2.580 141 A HA 0.307 4.817 4.320 0.315 0.000 0.244 141 A C 0.644 178.198 177.584 -0.050 0.000 1.045 141 A CA 0.453 52.520 52.037 0.051 0.000 0.761 141 A CB -0.290 18.716 19.000 0.010 0.000 0.962 141 A HN 0.865 nan 8.150 nan 0.000 0.512 142 T N 6.226 120.785 114.554 0.009 0.000 2.934 142 T HA 0.474 5.013 4.350 0.315 0.000 0.328 142 T C -2.779 171.940 174.700 0.030 0.000 1.068 142 T CA -0.788 61.290 62.100 -0.036 0.000 1.018 142 T CB 1.284 70.147 68.868 -0.009 0.000 1.009 142 T HN 0.593 nan 8.240 nan 0.000 0.471 143 P HA 0.247 nan 4.420 nan 0.000 0.271 143 P C 0.255 177.645 177.300 0.149 0.000 1.220 143 P CA -0.475 62.668 63.100 0.072 0.000 0.768 143 P CB 1.124 32.906 31.700 0.136 0.000 0.848 144 R N 2.141 122.652 120.500 0.017 0.000 2.334 144 R HA 0.168 4.697 4.340 0.315 0.000 0.212 144 R C 0.409 176.558 176.300 -0.253 0.000 0.897 144 R CA 0.191 56.291 56.100 -0.000 0.000 1.056 144 R CB -0.523 29.784 30.300 0.012 0.000 1.046 144 R HN 0.675 nan 8.270 nan 0.000 0.513 145 N N -2.822 115.495 118.700 -0.638 0.000 3.227 145 N HA 0.191 5.120 4.740 0.315 0.000 0.241 145 N C 0.072 174.959 175.510 -1.037 0.000 1.480 145 N CA -0.089 52.362 53.050 -0.998 0.000 0.886 145 N CB 0.186 38.444 38.487 -0.383 0.000 1.406 145 N HN -0.210 nan 8.380 nan 0.000 0.514 146 A N -0.357 122.041 122.820 -0.703 0.000 1.972 146 A HA -0.152 4.357 4.320 0.315 0.000 0.219 146 A C 1.841 179.340 177.584 -0.141 0.000 1.169 146 A CA 2.145 54.030 52.037 -0.254 0.000 0.635 146 A CB -1.013 17.951 19.000 -0.061 0.000 0.810 146 A HN 0.830 nan 8.150 nan 0.000 0.446 147 E N 0.287 120.406 120.200 -0.136 0.000 2.051 147 E HA -0.187 4.352 4.350 0.315 0.000 0.192 147 E C 1.896 178.477 176.600 -0.032 0.000 0.991 147 E CA 1.748 58.113 56.400 -0.057 0.000 0.799 147 E CB -0.213 29.463 29.700 -0.040 0.000 0.748 147 E HN 0.719 nan 8.360 nan 0.000 0.449 148 E N -0.318 119.849 120.200 -0.055 0.000 2.106 148 E HA -0.177 4.362 4.350 0.315 0.000 0.192 148 E C 1.922 178.448 176.600 -0.123 0.000 0.984 148 E CA 0.959 57.359 56.400 -0.001 0.000 0.806 148 E CB -0.166 29.562 29.700 0.046 0.000 0.750 148 E HN 0.234 nan 8.360 nan 0.000 0.458 149 N N 0.922 119.569 118.700 -0.088 0.000 2.120 149 N HA -0.144 4.786 4.740 0.315 0.000 0.188 149 N C 1.697 177.187 175.510 -0.033 0.000 1.024 149 N CA 1.083 54.135 53.050 0.002 0.000 0.852 149 N CB 0.161 38.754 38.487 0.178 0.000 1.003 149 N HN 0.015 nan 8.380 nan 0.000 0.424 150 R N -0.343 120.143 120.500 -0.024 0.000 2.115 150 R HA 0.045 4.574 4.340 0.315 0.000 0.230 150 R C 2.120 178.410 176.300 -0.017 0.000 1.111 150 R CA 1.072 57.165 56.100 -0.011 0.000 0.976 150 R CB -0.268 30.033 30.300 0.002 0.000 0.870 150 R HN 0.237 nan 8.270 nan 0.000 0.445 151 A N 1.262 124.072 122.820 -0.017 0.000 1.930 151 A HA -0.106 4.403 4.320 0.315 0.000 0.217 151 A C 2.098 179.646 177.584 -0.061 0.000 1.175 151 A CA 1.079 53.144 52.037 0.046 0.000 0.627 151 A CB -0.362 18.773 19.000 0.225 0.000 0.815 151 A HN 0.160 nan 8.150 nan 0.000 0.443 152 I N -0.840 119.549 120.570 -0.302 0.000 2.286 152 I HA -0.266 4.093 4.170 0.315 0.000 0.245 152 I C 2.735 178.771 176.117 -0.135 0.000 1.104 152 I CA 1.174 62.254 61.300 -0.367 0.000 1.397 152 I CB -0.451 37.232 38.000 -0.527 0.000 1.072 152 I HN 0.420 nan 8.210 nan 0.000 0.417 153 Q N 0.733 120.483 119.800 -0.084 0.000 2.096 153 Q HA -0.222 4.307 4.340 0.315 0.000 0.204 153 Q C 1.980 177.976 176.000 -0.007 0.000 0.982 153 Q CA 1.569 57.353 55.803 -0.031 0.000 0.850 153 Q CB -0.189 28.543 28.738 -0.009 0.000 0.901 153 Q HN 0.507 nan 8.270 nan 0.000 0.422 154 N N 0.017 118.720 118.700 0.006 0.000 2.149 154 N HA -0.146 4.783 4.740 0.315 0.000 0.188 154 N C 1.798 177.331 175.510 0.038 0.000 1.019 154 N CA 1.698 54.766 53.050 0.029 0.000 0.857 154 N CB -0.257 38.259 38.487 0.050 0.000 0.997 154 N HN 0.313 nan 8.380 nan 0.000 0.426 155 V N -2.732 117.207 119.914 0.043 0.000 3.174 155 V HA 0.436 4.746 4.120 0.315 0.000 0.254 155 V C 0.848 176.967 176.094 0.042 0.000 1.120 155 V CA 0.180 62.516 62.300 0.060 0.000 1.114 155 V CB -0.643 31.246 31.823 0.110 0.000 0.756 155 V HN 0.132 nan 8.190 nan 0.000 0.467 156 A N 0.860 123.690 122.820 0.017 0.000 2.310 156 A HA 0.482 4.991 4.320 0.315 0.000 0.300 156 A C 0.977 178.569 177.584 0.013 0.000 1.269 156 A CA -0.391 51.653 52.037 0.010 0.000 0.909 156 A CB 0.214 19.204 19.000 -0.017 0.000 1.144 156 A HN 0.487 nan 8.150 nan 0.000 0.540 157 K N 1.045 121.457 120.400 0.020 0.000 2.418 157 K HA 0.049 4.559 4.320 0.315 0.000 0.195 157 K C -0.143 176.467 176.600 0.017 0.000 1.035 157 K CA 0.523 56.821 56.287 0.019 0.000 1.003 157 K CB 0.234 32.747 32.500 0.022 0.000 0.793 157 K HN 0.760 nan 8.250 nan 0.000 0.494 158 D N -1.096 119.314 120.400 0.018 0.000 2.643 158 D HA 0.119 4.948 4.640 0.315 0.000 0.283 158 D C -0.997 175.312 176.300 0.015 0.000 1.242 158 D CA -0.742 53.271 54.000 0.021 0.000 0.863 158 D CB 1.796 42.614 40.800 0.030 0.000 1.382 158 D HN -0.340 nan 8.370 nan 0.000 0.444 159 V N 0.686 120.615 119.914 0.024 0.000 2.681 159 V HA 0.402 4.711 4.120 0.315 0.000 0.306 159 V C 0.532 176.604 176.094 -0.038 0.000 1.077 159 V CA 0.691 62.979 62.300 -0.020 0.000 1.224 159 V CB -0.045 31.790 31.823 0.021 0.000 0.879 159 V HN 0.618 nan 8.190 nan 0.000 0.494 160 A N 5.277 128.010 122.820 -0.145 0.000 2.475 160 A HA 0.810 5.320 4.320 0.315 0.000 0.301 160 A C -0.865 176.594 177.584 -0.208 0.000 1.059 160 A CA -0.646 51.319 52.037 -0.121 0.000 0.710 160 A CB 0.941 19.919 19.000 -0.037 0.000 1.288 160 A HN 0.493 nan 8.150 nan 0.000 0.408 161 F N 0.773 120.671 119.950 -0.087 0.000 2.506 161 F HA 0.423 5.037 4.527 0.145 0.000 0.351 161 F C 0.536 176.221 175.800 -0.191 0.000 1.136 161 F CA 0.354 58.268 58.000 -0.143 0.000 1.298 161 F CB 0.526 39.507 39.000 -0.033 0.000 1.145 161 F HN 0.354 nan 8.300 nan 0.000 0.593 162 L N 1.253 122.471 121.223 -0.008 0.000 2.319 162 L HA 0.518 5.047 4.340 0.315 0.000 0.267 162 L C 0.730 177.515 176.870 -0.142 0.000 1.011 162 L CA -1.050 53.670 54.840 -0.200 0.000 0.818 162 L CB 1.739 43.486 42.059 -0.520 0.000 1.316 162 L HN 0.683 nan 8.230 nan 0.000 0.432 163 G N 2.692 111.407 108.800 -0.143 0.000 3.458 163 G HA2 0.493 4.642 3.960 0.315 0.000 0.256 163 G HA3 0.493 4.642 3.960 0.315 0.000 0.256 163 G C -0.296 174.552 174.900 -0.086 0.000 0.938 163 G CA 0.085 45.123 45.100 -0.103 0.000 1.890 163 G HN 0.326 nan 8.290 nan 0.000 0.639 164 I N 0.778 121.300 120.570 -0.080 0.000 2.656 164 I HA 0.530 4.889 4.170 0.315 0.000 0.292 164 I C -0.256 175.937 176.117 0.126 0.000 1.144 164 I CA -0.758 60.550 61.300 0.013 0.000 1.038 164 I CB 2.909 40.861 38.000 -0.080 0.000 1.244 164 I HN 0.267 nan 8.210 nan 0.000 0.420 165 T N -0.236 114.439 114.554 0.201 0.000 2.853 165 T HA 0.386 4.925 4.350 0.315 0.000 0.311 165 T C -1.126 173.626 174.700 0.086 0.000 1.307 165 T CA -0.734 61.483 62.100 0.194 0.000 1.019 165 T CB 2.100 71.001 68.868 0.055 0.000 1.264 165 T HN 0.657 nan 8.240 nan 0.000 0.497 166 D N 0.412 120.742 120.400 -0.118 0.000 2.772 166 D HA 0.157 4.986 4.640 0.315 0.000 0.272 166 D C 1.032 177.209 176.300 -0.205 0.000 1.314 166 D CA -0.371 53.372 54.000 -0.429 0.000 0.835 166 D CB 0.894 41.016 40.800 -1.130 0.000 1.080 166 D HN 0.436 nan 8.370 nan 0.000 0.482 167 Q N 1.121 120.864 119.800 -0.095 0.000 2.119 167 Q HA -0.099 4.431 4.340 0.315 0.000 0.201 167 Q C 2.088 178.050 176.000 -0.063 0.000 0.972 167 Q CA 1.508 57.276 55.803 -0.059 0.000 0.847 167 Q CB -0.079 28.640 28.738 -0.032 0.000 0.903 167 Q HN 0.385 nan 8.270 nan 0.000 0.433 168 R N -1.158 119.302 120.500 -0.066 0.000 2.062 168 R HA -0.017 4.513 4.340 0.315 0.000 0.231 168 R C -0.178 176.084 176.300 -0.064 0.000 1.136 168 R CA 1.587 57.655 56.100 -0.053 0.000 0.948 168 R CB 0.076 30.351 30.300 -0.042 0.000 0.845 168 R HN 0.151 nan 8.270 nan 0.000 0.430 169 T N 0.730 115.229 114.554 -0.093 0.000 2.928 169 T HA 0.099 4.638 4.350 0.315 0.000 0.296 169 T C -1.581 173.027 174.700 -0.152 0.000 1.000 169 T CA -0.684 61.359 62.100 -0.095 0.000 0.989 169 T CB 1.978 70.803 68.868 -0.071 0.000 1.005 169 T HN 0.123 nan 8.240 nan 0.000 0.442 170 E N 2.983 123.104 120.200 -0.131 0.000 2.529 170 E HA 0.005 4.544 4.350 0.315 0.000 0.259 170 E C 0.937 177.424 176.600 -0.188 0.000 0.966 170 E CA 0.853 57.156 56.400 -0.161 0.000 0.937 170 E CB -0.085 29.559 29.700 -0.093 0.000 0.923 170 E HN 0.731 nan 8.360 nan 0.000 0.468 171 N N 2.162 120.676 118.700 -0.310 0.000 2.850 171 N HA -0.171 4.758 4.740 0.315 0.000 0.249 171 N C -1.320 174.081 175.510 -0.182 0.000 1.060 171 N CA 0.561 53.482 53.050 -0.214 0.000 0.825 171 N CB -0.519 37.943 38.487 -0.043 0.000 1.132 171 N HN 0.207 nan 8.380 nan 0.000 0.564 172 V N 2.462 122.167 119.914 -0.348 0.000 2.349 172 V HA 0.441 4.751 4.120 0.315 0.000 0.284 172 V C -0.282 175.660 176.094 -0.252 0.000 1.014 172 V CA -0.391 61.819 62.300 -0.149 0.000 0.826 172 V CB 0.592 32.363 31.823 -0.087 0.000 1.009 172 V HN 0.111 nan 8.190 nan 0.000 0.431 173 F N 3.179 123.212 119.950 0.138 0.000 2.411 173 F HA 0.554 5.258 4.527 0.295 0.000 0.350 173 F C 0.803 176.673 175.800 0.117 0.000 1.114 173 F CA -0.216 57.884 58.000 0.165 0.000 1.135 173 F CB 1.158 40.334 39.000 0.295 0.000 1.120 173 F HN 0.448 nan 8.300 nan 0.000 0.495 174 E N 1.192 121.522 120.200 0.217 0.000 2.336 174 E HA 0.275 4.814 4.350 0.315 0.000 0.267 174 E C -1.236 175.432 176.600 0.112 0.000 0.906 174 E CA -1.229 55.251 56.400 0.133 0.000 0.781 174 E CB 1.706 31.443 29.700 0.062 0.000 1.261 174 E HN 0.540 nan 8.360 nan 0.000 0.436 175 D N 0.597 121.042 120.400 0.075 0.000 2.398 175 D HA -0.005 4.824 4.640 0.315 0.000 0.247 175 D C 0.997 177.306 176.300 0.015 0.000 1.227 175 D CA -0.326 53.697 54.000 0.037 0.000 0.980 175 D CB 0.632 41.449 40.800 0.028 0.000 1.106 175 D HN 0.392 nan 8.370 nan 0.000 0.493 176 L N -0.830 120.387 121.223 -0.010 0.000 2.549 176 L HA -0.066 4.463 4.340 0.315 0.000 0.230 176 L C 1.792 178.652 176.870 -0.017 0.000 1.162 176 L CA 1.390 56.217 54.840 -0.023 0.000 0.834 176 L CB -0.955 41.077 42.059 -0.045 0.000 0.947 176 L HN 0.640 nan 8.230 nan 0.000 0.452 177 T N -3.970 110.579 114.554 -0.008 0.000 3.163 177 T HA 0.292 4.831 4.350 0.315 0.000 0.252 177 T C 1.332 176.032 174.700 0.001 0.000 1.056 177 T CA 0.297 62.393 62.100 -0.006 0.000 0.947 177 T CB 0.485 69.349 68.868 -0.006 0.000 1.016 177 T HN 0.420 nan 8.240 nan 0.000 0.554 178 G N 1.497 110.301 108.800 0.006 0.000 2.160 178 G HA2 -0.259 3.891 3.960 0.315 0.000 0.251 178 G HA3 -0.259 3.891 3.960 0.315 0.000 0.251 178 G C -0.139 174.773 174.900 0.020 0.000 1.008 178 G CA -0.108 44.997 45.100 0.010 0.000 0.724 178 G HN 0.716 nan 8.290 nan 0.000 0.514 179 N N 0.165 118.882 118.700 0.028 0.000 2.437 179 N HA 0.385 5.314 4.740 0.315 0.000 0.259 179 N C 0.489 176.034 175.510 0.059 0.000 0.983 179 N CA -0.692 52.380 53.050 0.036 0.000 0.937 179 N CB 0.577 39.083 38.487 0.031 0.000 1.122 179 N HN 0.400 nan 8.380 nan 0.000 0.499 180 R N 2.464 123.002 120.500 0.064 0.000 2.502 180 R HA 0.058 4.587 4.340 0.315 0.000 0.292 180 R C 0.182 176.549 176.300 0.112 0.000 0.998 180 R CA -0.204 55.952 56.100 0.093 0.000 1.056 180 R CB 0.164 30.513 30.300 0.081 0.000 0.939 180 R HN 0.437 nan 8.270 nan 0.000 0.411 181 V N 2.548 122.556 119.914 0.155 0.000 2.953 181 V HA 0.257 4.566 4.120 0.315 0.000 0.304 181 V C 1.052 177.239 176.094 0.155 0.000 1.073 181 V CA -0.312 62.086 62.300 0.163 0.000 1.064 181 V CB 1.710 33.658 31.823 0.208 0.000 1.047 181 V HN 0.947 nan 8.190 nan 0.000 0.478 182 R N 2.110 122.698 120.500 0.147 0.000 2.040 182 R HA 0.160 4.690 4.340 0.315 0.000 0.209 182 R C 0.425 176.795 176.300 0.116 0.000 1.281 182 R CA -0.196 55.978 56.100 0.122 0.000 1.064 182 R CB -0.144 30.222 30.300 0.110 0.000 0.950 182 R HN 0.790 nan 8.270 nan 0.000 0.462 183 Y N 3.062 123.371 120.300 0.015 0.000 2.526 183 Y HA 0.098 4.837 4.550 0.315 0.000 0.330 183 Y C -0.668 175.142 175.900 -0.150 0.000 1.156 183 Y CA 0.583 58.649 58.100 -0.056 0.000 1.419 183 Y CB 0.639 39.082 38.460 -0.027 0.000 1.250 183 Y HN 0.270 nan 8.280 nan 0.000 0.540 184 T N 2.356 116.217 114.554 -1.155 0.000 2.896 184 T HA 0.357 4.896 4.350 0.315 0.000 0.297 184 T C -0.887 172.555 174.700 -2.096 0.000 1.108 184 T CA -1.116 59.964 62.100 -1.700 0.000 1.004 184 T CB 1.685 69.943 68.868 -1.016 0.000 1.159 184 T HN 0.598 nan 8.240 nan 0.000 0.499 185 N N 0.315 117.394 118.700 -2.702 0.000 2.646 185 N HA 0.251 5.180 4.740 0.315 0.000 0.296 185 N C -1.496 173.266 175.510 -1.245 0.000 1.886 185 N CA -0.716 51.329 53.050 -1.676 0.000 0.855 185 N CB 0.167 37.836 38.487 -1.364 0.000 1.336 185 N HN 0.735 nan 8.380 nan 0.000 0.496 186 W N 1.268 122.128 121.300 -0.733 0.000 2.231 186 W HA 0.132 4.969 4.660 0.295 0.000 0.341 186 W C 1.401 177.789 176.519 -0.218 0.000 1.298 186 W CA -0.322 56.820 57.345 -0.339 0.000 1.266 186 W CB 0.348 29.658 29.460 -0.250 0.000 1.172 186 W HN 0.195 nan 8.180 nan 0.000 0.568 187 N N 1.704 120.518 118.700 0.191 0.000 2.482 187 N HA -0.056 4.873 4.740 0.315 0.000 0.260 187 N C -0.093 175.460 175.510 0.072 0.000 1.236 187 N CA -0.605 52.499 53.050 0.091 0.000 0.938 187 N CB 0.583 39.131 38.487 0.102 0.000 1.128 187 N HN 0.389 nan 8.380 nan 0.000 0.448 188 E N 1.120 121.337 120.200 0.027 0.000 2.480 188 E HA 0.093 4.632 4.350 0.315 0.000 0.258 188 E C 0.755 177.357 176.600 0.002 0.000 0.984 188 E CA 1.445 57.850 56.400 0.008 0.000 0.930 188 E CB -0.195 29.504 29.700 -0.001 0.000 0.936 188 E HN 0.746 nan 8.360 nan 0.000 0.466 189 G N 3.671 112.459 108.800 -0.020 0.000 2.194 189 G HA2 -0.200 3.949 3.960 0.315 0.000 0.236 189 G HA3 -0.200 3.949 3.960 0.315 0.000 0.236 189 G C -0.156 174.703 174.900 -0.069 0.000 0.987 189 G CA 0.189 45.267 45.100 -0.036 0.000 0.635 189 G HN 0.508 nan 8.290 nan 0.000 0.520 190 E N 1.131 121.285 120.200 -0.077 0.000 2.221 190 E HA 0.544 5.083 4.350 0.315 0.000 0.268 190 E C -2.544 173.736 176.600 -0.534 0.000 0.933 190 E CA -1.921 54.367 56.400 -0.186 0.000 0.809 190 E CB 2.184 31.903 29.700 0.031 0.000 1.190 190 E HN 0.246 nan 8.360 nan 0.000 0.406 191 P HA 0.182 nan 4.420 nan 0.000 0.284 191 P C -0.107 177.004 177.300 -0.314 0.000 1.253 191 P CA -0.322 62.334 63.100 -0.740 0.000 0.800 191 P CB 0.772 31.831 31.700 -1.068 0.000 0.961 192 N N 1.324 119.928 118.700 -0.159 0.000 2.171 192 N HA -0.044 4.885 4.740 0.315 0.000 0.212 192 N C 0.337 175.824 175.510 -0.037 0.000 1.184 192 N CA -0.373 52.627 53.050 -0.084 0.000 0.888 192 N CB -1.026 37.427 38.487 -0.057 0.000 1.038 192 N HN 0.236 nan 8.380 nan 0.000 0.517 193 N N 0.513 119.204 118.700 -0.014 0.000 2.707 193 N HA -0.184 4.745 4.740 0.315 0.000 0.253 193 N C -0.419 175.101 175.510 0.015 0.000 0.998 193 N CA 0.751 53.810 53.050 0.016 0.000 0.751 193 N CB -1.479 37.011 38.487 0.005 0.000 0.920 193 N HN 0.438 nan 8.380 nan 0.000 0.539 194 V N -1.469 118.457 119.914 0.021 0.000 2.872 194 V HA 0.567 4.876 4.120 0.315 0.000 0.307 194 V C 1.824 177.935 176.094 0.027 0.000 1.072 194 V CA 0.200 62.513 62.300 0.021 0.000 1.148 194 V CB 0.806 32.644 31.823 0.025 0.000 0.954 194 V HN 0.817 nan 8.190 nan 0.000 0.490 195 G N 4.329 113.141 108.800 0.020 0.000 2.614 195 G HA2 -0.350 3.800 3.960 0.315 0.000 0.303 195 G HA3 -0.350 3.800 3.960 0.315 0.000 0.303 195 G C 1.121 176.033 174.900 0.020 0.000 1.270 195 G CA 1.617 46.730 45.100 0.020 0.000 0.988 195 G HN 2.409 nan 8.290 nan 0.000 0.551 196 S N 0.295 116.009 115.700 0.024 0.000 2.465 196 S HA 0.366 5.025 4.470 0.315 0.000 0.241 196 S C 1.571 176.187 174.600 0.025 0.000 1.000 196 S CA 1.350 59.563 58.200 0.022 0.000 0.964 196 S CB -0.365 62.850 63.200 0.025 0.000 0.763 196 S HN 2.741 nan 8.310 nan 0.000 0.512 197 G N 0.164 108.985 108.800 0.034 0.000 2.653 197 G HA2 0.185 4.334 3.960 0.315 0.000 0.656 197 G HA3 0.185 4.334 3.960 0.315 0.000 0.656 197 G C -1.509 173.429 174.900 0.064 0.000 1.419 197 G CA -1.071 44.052 45.100 0.038 0.000 0.862 197 G HN 0.245 nan 8.290 nan 0.000 0.639 198 E N 1.337 121.582 120.200 0.076 0.000 2.186 198 E HA 0.373 4.912 4.350 0.315 0.000 0.255 198 E C -0.190 176.495 176.600 0.141 0.000 0.881 198 E CA -0.973 55.498 56.400 0.118 0.000 0.752 198 E CB 1.206 30.977 29.700 0.118 0.000 1.176 198 E HN 0.356 nan 8.360 nan 0.000 0.421 199 N N 1.043 119.830 118.700 0.144 0.000 2.171 199 N HA 0.118 5.047 4.740 0.315 0.000 0.212 199 N C -0.463 175.167 175.510 0.199 0.000 1.184 199 N CA 0.034 53.166 53.050 0.138 0.000 0.888 199 N CB 0.572 39.089 38.487 0.051 0.000 1.038 199 N HN 0.276 nan 8.380 nan 0.000 0.517 200 c N 0.101 118.840 118.600 0.232 0.000 2.531 200 c HA 0.723 5.482 4.570 0.315 0.000 0.369 200 c C 0.163 174.423 174.090 0.282 0.000 1.258 200 c CA -0.571 55.898 56.329 0.233 0.000 1.876 200 c CB 2.151 44.795 42.510 0.224 0.000 2.256 200 c HN -0.054 nan 8.230 nan 0.000 0.510 201 V N 1.735 121.776 119.914 0.212 0.000 2.709 201 V HA 0.697 5.006 4.120 0.315 0.000 0.308 201 V C -0.455 175.590 176.094 -0.082 0.000 1.062 201 V CA -0.383 61.953 62.300 0.061 0.000 0.901 201 V CB 1.690 33.441 31.823 -0.121 0.000 1.003 201 V HN 0.808 nan 8.190 nan 0.000 0.425 202 V N 2.514 122.277 119.914 -0.251 0.000 2.864 202 V HA 0.785 5.094 4.120 0.315 0.000 0.314 202 V C -0.839 175.049 176.094 -0.344 0.000 1.073 202 V CA -1.098 60.951 62.300 -0.419 0.000 0.956 202 V CB 1.994 33.328 31.823 -0.815 0.000 1.023 202 V HN 0.741 nan 8.190 nan 0.000 0.435 203 L N 3.565 124.599 121.223 -0.314 0.000 2.257 203 L HA 0.567 5.096 4.340 0.315 0.000 0.290 203 L C -0.214 176.596 176.870 -0.100 0.000 1.044 203 L CA 0.010 54.746 54.840 -0.173 0.000 0.810 203 L CB 0.493 42.449 42.059 -0.172 0.000 1.193 203 L HN 0.738 nan 8.230 nan 0.000 0.425 204 L N 3.190 124.400 121.223 -0.023 0.000 2.476 204 L HA 0.206 4.735 4.340 0.315 0.000 0.255 204 L C 1.599 178.468 176.870 -0.001 0.000 1.218 204 L CA 0.084 54.915 54.840 -0.015 0.000 0.819 204 L CB 0.589 42.659 42.059 0.018 0.000 1.119 204 L HN 0.778 nan 8.230 nan 0.000 0.485 205 T N -2.994 111.562 114.554 0.003 0.000 3.163 205 T HA -0.076 4.463 4.350 0.315 0.000 0.260 205 T C 0.973 175.680 174.700 0.012 0.000 1.156 205 T CA 0.768 62.872 62.100 0.007 0.000 1.072 205 T CB -0.589 68.285 68.868 0.010 0.000 0.937 205 T HN 0.719 nan 8.240 nan 0.000 0.528 206 N N 0.621 119.330 118.700 0.016 0.000 2.230 206 N HA 0.275 5.204 4.740 0.315 0.000 0.202 206 N C 1.471 176.994 175.510 0.020 0.000 1.119 206 N CA 0.321 53.380 53.050 0.015 0.000 0.851 206 N CB -0.098 38.397 38.487 0.013 0.000 0.990 206 N HN 0.497 nan 8.380 nan 0.000 0.497 207 G N -0.230 108.591 108.800 0.034 0.000 2.225 207 G HA2 -0.280 3.869 3.960 0.315 0.000 0.254 207 G HA3 -0.280 3.869 3.960 0.315 0.000 0.254 207 G C -0.016 174.943 174.900 0.098 0.000 0.988 207 G CA 0.261 45.396 45.100 0.059 0.000 0.625 207 G HN 0.364 nan 8.290 nan 0.000 0.527 208 K N -0.311 120.128 120.400 0.065 0.000 2.107 208 K HA 0.496 5.005 4.320 0.315 0.000 0.251 208 K C 0.015 176.749 176.600 0.224 0.000 1.012 208 K CA -0.468 55.841 56.287 0.037 0.000 0.920 208 K CB 0.588 33.090 32.500 0.005 0.000 1.033 208 K HN 0.214 nan 8.250 nan 0.000 0.478 209 W N 0.389 121.607 121.300 -0.137 0.000 2.509 209 W HA 0.358 5.214 4.660 0.326 0.000 0.351 209 W C 0.364 176.935 176.519 0.086 0.000 1.107 209 W CA -0.793 56.460 57.345 -0.153 0.000 1.264 209 W CB 0.076 29.227 29.460 -0.514 0.000 1.312 209 W HN 0.489 nan 8.180 nan 0.000 0.608 210 N N 1.394 120.280 118.700 0.310 0.000 2.260 210 N HA 0.177 5.106 4.740 0.315 0.000 0.293 210 N C -1.568 174.110 175.510 0.280 0.000 1.058 210 N CA -0.512 52.706 53.050 0.280 0.000 0.824 210 N CB 1.388 39.930 38.487 0.092 0.000 1.551 210 N HN 0.350 nan 8.380 nan 0.000 0.475 211 D N 1.405 121.980 120.400 0.292 0.000 2.256 211 D HA 0.411 5.240 4.640 0.315 0.000 0.250 211 D C 0.159 176.548 176.300 0.148 0.000 1.093 211 D CA -0.368 53.785 54.000 0.255 0.000 0.882 211 D CB 1.199 42.134 40.800 0.225 0.000 1.185 211 D HN 0.288 nan 8.370 nan 0.000 0.437 212 V N -2.203 117.806 119.914 0.157 0.000 3.160 212 V HA 0.678 4.987 4.120 0.315 0.000 0.310 212 V C -3.043 173.193 176.094 0.238 0.000 1.181 212 V CA -2.750 59.650 62.300 0.167 0.000 1.047 212 V CB 1.681 33.565 31.823 0.102 0.000 1.068 212 V HN 0.283 nan 8.190 nan 0.000 0.441 213 P HA 0.302 nan 4.420 nan 0.000 0.271 213 P C 0.540 178.023 177.300 0.305 0.000 1.220 213 P CA -0.019 63.212 63.100 0.219 0.000 0.768 213 P CB 0.687 32.491 31.700 0.174 0.000 0.848 214 c N 1.451 120.182 118.600 0.219 0.000 2.419 214 c HA -0.106 4.653 4.570 0.315 0.000 0.283 214 c C 2.349 176.555 174.090 0.194 0.000 1.373 214 c CA 1.710 58.148 56.329 0.181 0.000 1.781 214 c CB -1.710 40.827 42.510 0.046 0.000 1.886 214 c HN 0.630 nan 8.230 nan 0.000 0.520 215 S N -0.446 115.356 115.700 0.170 0.000 2.562 215 S HA 0.018 4.677 4.470 0.315 0.000 0.221 215 S C -0.069 174.622 174.600 0.152 0.000 0.975 215 S CA 0.297 58.575 58.200 0.130 0.000 0.918 215 S CB -0.280 62.968 63.200 0.079 0.000 0.772 215 S HN 0.516 nan 8.310 nan 0.000 0.531 216 D N 2.243 122.781 120.400 0.229 0.000 2.329 216 D HA 0.468 5.297 4.640 0.315 0.000 0.246 216 D C -0.445 175.874 176.300 0.032 0.000 1.111 216 D CA 0.103 54.155 54.000 0.087 0.000 0.941 216 D CB 1.328 42.192 40.800 0.107 0.000 1.169 216 D HN 0.094 nan 8.370 nan 0.000 0.441 217 S N 0.615 116.117 115.700 -0.330 0.000 2.489 217 S HA 0.657 5.316 4.470 0.315 0.000 0.291 217 S C -0.732 173.363 174.600 -0.843 0.000 1.151 217 S CA -0.486 57.533 58.200 -0.301 0.000 1.082 217 S CB 0.326 63.425 63.200 -0.167 0.000 1.019 217 S HN 0.239 nan 8.310 nan 0.000 0.492 218 F N 0.458 120.321 119.950 -0.145 0.000 2.685 218 F HA 0.487 5.132 4.527 0.198 0.000 0.315 218 F C -0.083 175.658 175.800 -0.098 0.000 1.126 218 F CA -1.156 56.680 58.000 -0.275 0.000 0.950 218 F CB 0.762 39.329 39.000 -0.722 0.000 1.360 218 F HN 0.279 nan 8.300 nan 0.000 0.469 219 L N 1.343 122.639 121.223 0.122 0.000 2.474 219 L HA 0.505 5.034 4.340 0.315 0.000 0.259 219 L C -0.321 176.645 176.870 0.159 0.000 1.232 219 L CA -0.576 54.331 54.840 0.111 0.000 0.821 219 L CB 0.650 42.752 42.059 0.073 0.000 1.108 219 L HN 0.409 nan 8.230 nan 0.000 0.495 220 V N 1.157 121.166 119.914 0.157 0.000 2.789 220 V HA 0.499 4.808 4.120 0.315 0.000 0.311 220 V C -0.749 175.417 176.094 0.121 0.000 1.073 220 V CA -0.522 61.885 62.300 0.179 0.000 0.921 220 V CB 2.354 34.297 31.823 0.200 0.000 1.009 220 V HN 0.355 nan 8.190 nan 0.000 0.426 221 V N 5.968 125.938 119.914 0.093 0.000 2.384 221 V HA 0.451 4.761 4.120 0.315 0.000 0.287 221 V C 0.088 176.248 176.094 0.110 0.000 1.020 221 V CA -0.457 61.901 62.300 0.096 0.000 0.850 221 V CB 1.279 33.118 31.823 0.027 0.000 0.987 221 V HN 1.030 nan 8.190 nan 0.000 0.436 222 c N 3.997 122.692 118.600 0.159 0.000 2.364 222 c HA 0.607 5.366 4.570 0.315 0.000 0.356 222 c C 0.322 174.450 174.090 0.063 0.000 1.201 222 c CA -0.554 55.800 56.329 0.042 0.000 2.227 222 c CB 0.854 43.408 42.510 0.073 0.000 2.387 222 c HN 0.946 nan 8.230 nan 0.000 0.546 223 E N 0.728 120.771 120.200 -0.262 0.000 2.222 223 E HA 0.698 5.237 4.350 0.315 0.000 0.267 223 E C -1.729 174.460 176.600 -0.685 0.000 0.884 223 E CA -0.283 55.981 56.400 -0.227 0.000 0.764 223 E CB 1.000 30.700 29.700 0.001 0.000 1.169 223 E HN 0.567 nan 8.360 nan 0.000 0.413 224 F N 1.036 120.907 119.950 -0.131 0.000 2.613 224 F HA 0.512 5.230 4.527 0.318 0.000 0.314 224 F C 0.152 175.791 175.800 -0.269 0.000 1.075 224 F CA -0.494 57.457 58.000 -0.081 0.000 0.945 224 F CB 2.222 41.269 39.000 0.077 0.000 1.310 224 F HN 0.526 nan 8.300 nan 0.000 0.467 225 S N 0.000 115.683 115.700 -0.028 0.000 2.498 225 S HA 0.000 4.659 4.470 0.315 0.000 0.327 225 S CA 0.000 58.042 58.200 -0.264 0.000 1.107 225 S CB 0.000 63.060 63.200 -0.233 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517