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 2auc_1_B DATA FIRST_RESID 89 DATA SEQUENCE GKLRIEDASH NARKLGLAPS STDEKKIRDL YGDSLTYEQY LEYLTXCVHD DATA SEQUENCE RDNXEELIKX FSHFDNNSSG FLTKNQXKNI LTTWGDALTE QEANDALNAF DATA SEQUENCE SXXXXXNYKL FCEDIL 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 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G C 0.000 174.897 174.900 -0.005 0.000 0.946 89 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 90 K N -1.336 119.056 120.400 -0.012 0.000 2.631 90 K HA 0.331 4.651 4.320 -0.000 0.000 0.200 90 K C 0.314 176.892 176.600 -0.036 0.000 1.481 90 K CA 0.456 56.733 56.287 -0.018 0.000 1.087 90 K CB 0.254 32.748 32.500 -0.009 0.000 1.502 90 K HN 0.625 nan 8.250 nan 0.000 0.560 91 L N 0.474 121.665 121.223 -0.055 0.000 2.346 91 L HA 0.676 5.015 4.340 -0.000 0.000 0.274 91 L C -0.582 176.260 176.870 -0.045 0.000 1.007 91 L CA -1.052 53.745 54.840 -0.072 0.000 0.818 91 L CB 1.143 43.114 42.059 -0.147 0.000 1.284 91 L HN -0.140 nan 8.230 nan 0.000 0.424 92 R N 2.237 122.719 120.500 -0.030 0.000 2.623 92 R HA 0.232 4.571 4.340 -0.000 0.000 0.271 92 R C 1.237 177.537 176.300 -0.001 0.000 1.043 92 R CA -0.052 56.041 56.100 -0.013 0.000 1.083 92 R CB 0.659 30.955 30.300 -0.006 0.000 0.974 92 R HN 0.863 nan 8.270 nan 0.000 0.436 93 I N 1.990 122.556 120.570 -0.006 0.000 2.286 93 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 93 I C 2.240 178.394 176.117 0.063 0.000 1.115 93 I CA 1.433 62.726 61.300 -0.012 0.000 1.392 93 I CB -0.205 37.753 38.000 -0.071 0.000 1.065 93 I HN 0.609 nan 8.210 nan 0.000 0.418 94 E N 0.509 120.743 120.200 0.056 0.000 2.208 94 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 94 E C 1.139 177.807 176.600 0.113 0.000 0.988 94 E CA 1.054 57.505 56.400 0.085 0.000 0.828 94 E CB -0.465 29.265 29.700 0.051 0.000 0.763 94 E HN 0.497 nan 8.360 nan 0.000 0.478 95 D N 1.523 121.972 120.400 0.082 0.000 2.183 95 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 95 D C 1.919 178.303 176.300 0.140 0.000 0.969 95 D CA 1.464 55.520 54.000 0.094 0.000 0.842 95 D CB -0.014 40.802 40.800 0.027 0.000 0.957 95 D HN 0.296 nan 8.370 nan 0.000 0.484 96 A N 0.605 123.515 122.820 0.149 0.000 1.930 96 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 96 A C 2.444 180.276 177.584 0.413 0.000 1.175 96 A CA 1.445 53.660 52.037 0.296 0.000 0.627 96 A CB -0.331 18.894 19.000 0.375 0.000 0.815 96 A HN 0.115 nan 8.150 nan 0.000 0.443 97 S N -1.348 114.572 115.700 0.367 0.000 2.387 97 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 97 S C 1.923 176.640 174.600 0.195 0.000 1.026 97 S CA 0.942 59.324 58.200 0.302 0.000 0.972 97 S CB -0.562 62.800 63.200 0.269 0.000 0.814 97 S HN 0.785 nan 8.310 nan 0.000 0.477 98 H N 1.744 120.880 119.070 0.110 0.000 2.353 98 H HA -0.037 4.519 4.556 -0.001 0.000 0.300 98 H C 1.643 177.015 175.328 0.074 0.000 1.090 98 H CA 1.424 57.515 56.048 0.072 0.000 1.327 98 H CB -0.101 29.692 29.762 0.053 0.000 1.383 98 H HN 0.239 nan 8.280 nan 0.000 0.508 99 N N 0.867 119.602 118.700 0.058 0.000 2.069 99 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 99 N C 2.124 177.632 175.510 -0.004 0.000 1.031 99 N CA 1.544 54.614 53.050 0.032 0.000 0.852 99 N CB -0.734 37.868 38.487 0.192 0.000 1.018 99 N HN 0.436 nan 8.380 nan 0.000 0.423 100 A N 0.771 123.609 122.820 0.030 0.000 1.933 100 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 100 A C 2.274 179.808 177.584 -0.083 0.000 1.175 100 A CA 1.612 53.615 52.037 -0.058 0.000 0.628 100 A CB -0.468 18.453 19.000 -0.132 0.000 0.814 100 A HN 0.190 nan 8.150 nan 0.000 0.444 101 R N 0.942 121.392 120.500 -0.084 0.000 2.083 101 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 101 R C 2.023 178.253 176.300 -0.117 0.000 1.137 101 R CA 2.239 58.286 56.100 -0.089 0.000 0.951 101 R CB -0.392 29.868 30.300 -0.067 0.000 0.851 101 R HN 0.653 nan 8.270 nan 0.000 0.434 102 K N -0.544 119.740 120.400 -0.193 0.000 2.487 102 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 102 K C 0.742 177.288 176.600 -0.090 0.000 1.027 102 K CA 0.529 56.724 56.287 -0.154 0.000 1.054 102 K CB 0.196 32.562 32.500 -0.223 0.000 0.824 102 K HN 0.119 nan 8.250 nan 0.000 0.510 103 L N 1.164 122.339 121.223 -0.080 0.000 2.611 103 L HA 0.262 4.602 4.340 -0.000 0.000 0.229 103 L C 0.924 177.760 176.870 -0.057 0.000 1.137 103 L CA 0.963 55.768 54.840 -0.057 0.000 0.901 103 L CB 0.162 42.188 42.059 -0.055 0.000 1.098 103 L HN 0.569 nan 8.230 nan 0.000 0.456 104 G N 0.067 108.833 108.800 -0.057 0.000 2.176 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 104 G C 0.259 175.126 174.900 -0.055 0.000 1.024 104 G CA 0.431 45.503 45.100 -0.047 0.000 0.755 104 G HN 0.219 nan 8.290 nan 0.000 0.507 105 L N 0.875 122.054 121.223 -0.073 0.000 2.960 105 L HA 0.750 5.090 4.340 -0.000 0.000 0.274 105 L C 1.141 177.950 176.870 -0.101 0.000 1.327 105 L CA -0.051 54.733 54.840 -0.094 0.000 0.860 105 L CB 0.291 42.276 42.059 -0.123 0.000 1.239 105 L HN 0.619 nan 8.230 nan 0.000 0.551 106 A N 2.097 124.875 122.820 -0.069 0.000 2.566 106 A HA 0.402 4.722 4.320 -0.000 0.000 0.245 106 A C -2.174 175.372 177.584 -0.065 0.000 1.056 106 A CA -0.482 51.523 52.037 -0.053 0.000 0.757 106 A CB -0.769 18.215 19.000 -0.026 0.000 0.979 106 A HN 0.331 nan 8.150 nan 0.000 0.508 107 P HA 0.191 nan 4.420 nan 0.000 0.275 107 P C 0.047 177.351 177.300 0.007 0.000 1.228 107 P CA -0.193 62.873 63.100 -0.058 0.000 0.786 107 P CB 1.078 32.765 31.700 -0.022 0.000 0.927 108 S N 0.442 116.151 115.700 0.015 0.000 2.592 108 S HA 0.078 4.547 4.470 -0.000 0.000 0.271 108 S C 1.620 176.251 174.600 0.052 0.000 1.326 108 S CA -0.057 58.157 58.200 0.025 0.000 1.024 108 S CB 0.679 63.888 63.200 0.014 0.000 0.921 108 S HN 0.494 nan 8.310 nan 0.000 0.527 109 S N 1.117 116.840 115.700 0.038 0.000 2.370 109 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 109 S C 1.961 176.590 174.600 0.048 0.000 1.033 109 S CA 2.170 60.396 58.200 0.044 0.000 1.011 109 S CB -1.148 62.069 63.200 0.028 0.000 0.852 109 S HN 0.942 nan 8.310 nan 0.000 0.457 110 T N 0.172 114.750 114.554 0.040 0.000 2.867 110 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 110 T C 1.252 175.987 174.700 0.059 0.000 1.057 110 T CA 1.778 63.901 62.100 0.039 0.000 1.136 110 T CB -0.672 68.212 68.868 0.027 0.000 0.874 110 T HN 0.419 nan 8.240 nan 0.000 0.466 111 D N 0.800 121.253 120.400 0.089 0.000 2.178 111 D HA -0.009 4.631 4.640 -0.000 0.000 0.202 111 D C 2.245 178.670 176.300 0.210 0.000 0.974 111 D CA 0.836 54.929 54.000 0.156 0.000 0.841 111 D CB -0.170 40.735 40.800 0.176 0.000 0.953 111 D HN 0.586 nan 8.370 nan 0.000 0.478 112 E N 0.399 120.704 120.200 0.175 0.000 2.106 112 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 112 E C 1.901 178.527 176.600 0.043 0.000 0.984 112 E CA 0.756 57.235 56.400 0.131 0.000 0.806 112 E CB 0.133 29.906 29.700 0.122 0.000 0.750 112 E HN 0.264 nan 8.360 nan 0.000 0.458 113 K N 0.879 121.301 120.400 0.038 0.000 2.002 113 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 113 K C 2.148 178.740 176.600 -0.013 0.000 1.048 113 K CA 1.108 57.400 56.287 0.009 0.000 0.930 113 K CB -0.064 32.443 32.500 0.012 0.000 0.714 113 K HN -0.037 nan 8.250 nan 0.000 0.438 114 K N 0.644 121.042 120.400 -0.004 0.000 2.057 114 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 114 K C 2.165 178.717 176.600 -0.081 0.000 1.049 114 K CA 1.079 57.346 56.287 -0.032 0.000 0.931 114 K CB -0.202 32.296 32.500 -0.005 0.000 0.714 114 K HN 0.043 nan 8.250 nan 0.000 0.440 115 I N 1.360 121.893 120.570 -0.063 0.000 2.286 115 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 115 I C 2.396 178.440 176.117 -0.121 0.000 1.115 115 I CA 1.309 62.539 61.300 -0.116 0.000 1.392 115 I CB -0.069 37.762 38.000 -0.281 0.000 1.065 115 I HN 0.033 nan 8.210 nan 0.000 0.418 116 R N 0.243 120.684 120.500 -0.097 0.000 2.075 116 R HA -0.162 4.177 4.340 -0.000 0.000 0.232 116 R C 1.839 178.095 176.300 -0.072 0.000 1.126 116 R CA 1.821 57.883 56.100 -0.063 0.000 0.963 116 R CB -0.274 30.000 30.300 -0.043 0.000 0.858 116 R HN 0.347 nan 8.270 nan 0.000 0.435 117 D N 0.528 120.875 120.400 -0.089 0.000 2.144 117 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 117 D C 1.912 178.120 176.300 -0.152 0.000 0.984 117 D CA 1.090 55.033 54.000 -0.094 0.000 0.834 117 D CB -0.053 40.700 40.800 -0.080 0.000 0.955 117 D HN 0.301 nan 8.370 nan 0.000 0.465 118 L N -1.012 120.044 121.223 -0.278 0.000 2.068 118 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 118 L C 1.495 178.087 176.870 -0.463 0.000 1.076 118 L CA 0.905 55.438 54.840 -0.513 0.000 0.753 118 L CB -0.102 41.384 42.059 -0.956 0.000 0.910 118 L HN 0.033 nan 8.230 nan 0.000 0.439 119 Y N -0.775 119.506 120.300 -0.031 0.000 2.500 119 Y HA 0.468 5.018 4.550 0.000 0.000 0.246 119 Y C 1.219 177.101 175.900 -0.029 0.000 1.146 119 Y CA -0.113 57.971 58.100 -0.028 0.000 1.230 119 Y CB 0.004 38.444 38.460 -0.033 0.000 1.214 119 Y HN 0.176 nan 8.280 nan 0.000 0.526 120 G N 1.443 110.282 108.800 0.065 0.000 2.568 120 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.222 120 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.222 120 G C 0.250 175.165 174.900 0.025 0.000 1.321 120 G CA 0.096 45.217 45.100 0.035 0.000 0.893 120 G HN 0.370 nan 8.290 nan 0.000 0.569 121 D N -0.409 120.000 120.400 0.015 0.000 2.355 121 D HA 0.385 5.025 4.640 -0.000 0.000 0.218 121 D C 1.113 177.413 176.300 0.000 0.000 1.004 121 D CA 1.212 55.213 54.000 0.002 0.000 0.880 121 D CB 0.288 41.089 40.800 0.001 0.000 0.911 121 D HN 0.552 nan 8.370 nan 0.000 0.528 122 S N -0.864 114.842 115.700 0.011 0.000 2.569 122 S HA 0.633 5.103 4.470 -0.000 0.000 0.280 122 S C -0.919 173.685 174.600 0.006 0.000 1.111 122 S CA -0.962 57.238 58.200 0.001 0.000 0.887 122 S CB 1.766 64.965 63.200 -0.002 0.000 1.095 122 S HN 0.111 nan 8.310 nan 0.000 0.476 123 L N 1.975 123.190 121.223 -0.014 0.000 2.362 123 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 123 L C 0.686 177.540 176.870 -0.027 0.000 1.002 123 L CA -0.907 53.913 54.840 -0.033 0.000 0.818 123 L CB 2.093 44.151 42.059 -0.001 0.000 1.298 123 L HN 0.784 nan 8.230 nan 0.000 0.420 124 T N -2.449 112.073 114.554 -0.054 0.000 2.754 124 T HA 0.030 4.379 4.350 -0.000 0.000 0.286 124 T C 0.961 175.708 174.700 0.078 0.000 0.997 124 T CA -0.072 62.030 62.100 0.004 0.000 0.982 124 T CB 0.735 69.590 68.868 -0.021 0.000 1.027 124 T HN 0.538 nan 8.240 nan 0.000 0.529 125 Y N 0.415 120.721 120.300 0.011 0.000 2.128 125 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 125 Y C 2.630 178.582 175.900 0.085 0.000 1.154 125 Y CA 2.270 60.417 58.100 0.078 0.000 1.149 125 Y CB -0.421 38.069 38.460 0.050 0.000 0.976 125 Y HN 0.936 nan 8.280 nan 0.000 0.505 126 E N -0.230 119.910 120.200 -0.100 0.000 2.051 126 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 126 E C 2.135 178.615 176.600 -0.199 0.000 0.991 126 E CA 1.670 57.948 56.400 -0.205 0.000 0.799 126 E CB -0.172 29.477 29.700 -0.084 0.000 0.748 126 E HN 0.691 nan 8.360 nan 0.000 0.449 127 Q N -0.821 118.849 119.800 -0.216 0.000 2.170 127 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 127 Q C 1.910 177.865 176.000 -0.074 0.000 0.976 127 Q CA 1.522 57.122 55.803 -0.338 0.000 0.858 127 Q CB -0.237 28.081 28.738 -0.701 0.000 0.907 127 Q HN 0.414 nan 8.270 nan 0.000 0.433 128 Y N 0.841 121.066 120.300 -0.124 0.000 2.242 128 Y HA -0.136 4.414 4.550 -0.001 0.000 0.291 128 Y C 1.580 177.464 175.900 -0.026 0.000 1.137 128 Y CA 1.095 59.194 58.100 -0.002 0.000 1.181 128 Y CB -0.086 38.377 38.460 0.006 0.000 0.989 128 Y HN 0.008 nan 8.280 nan 0.000 0.527 129 L N 0.127 121.166 121.223 -0.307 0.000 2.093 129 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 129 L C 2.567 179.300 176.870 -0.229 0.000 1.085 129 L CA 1.822 56.430 54.840 -0.387 0.000 0.755 129 L CB -0.601 41.216 42.059 -0.404 0.000 0.904 129 L HN 0.277 nan 8.230 nan 0.000 0.435 130 E N -0.201 119.928 120.200 -0.118 0.000 2.058 130 E HA -0.303 4.046 4.350 -0.000 0.000 0.194 130 E C 2.250 178.886 176.600 0.061 0.000 0.997 130 E CA 1.501 57.895 56.400 -0.010 0.000 0.801 130 E CB -0.200 29.534 29.700 0.057 0.000 0.746 130 E HN 0.396 nan 8.360 nan 0.000 0.450 131 Y N 1.317 121.581 120.300 -0.061 0.000 2.165 131 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 131 Y C 2.001 177.836 175.900 -0.110 0.000 1.155 131 Y CA 1.482 59.568 58.100 -0.025 0.000 1.164 131 Y CB -0.414 38.075 38.460 0.048 0.000 0.978 131 Y HN 0.070 nan 8.280 nan 0.000 0.513 132 L N -0.649 120.392 121.223 -0.304 0.000 2.083 132 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 132 L C 1.281 177.964 176.870 -0.313 0.000 1.083 132 L CA 1.128 55.722 54.840 -0.410 0.000 0.752 132 L CB -1.060 40.704 42.059 -0.492 0.000 0.899 132 L HN 0.155 nan 8.230 nan 0.000 0.433 136 V N 2.319 122.093 119.914 -0.234 0.000 2.282 136 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 136 V C 2.387 178.376 176.094 -0.176 0.000 1.057 136 V CA 2.650 64.806 62.300 -0.239 0.000 1.032 136 V CB -0.689 30.928 31.823 -0.344 0.000 0.645 136 V HN 0.591 nan 8.190 nan 0.000 0.447 137 H N -0.286 118.748 119.070 -0.061 0.000 2.387 137 H HA -0.117 4.439 4.556 0.000 0.000 0.299 137 H C 2.250 177.555 175.328 -0.039 0.000 1.090 137 H CA 1.624 57.646 56.048 -0.043 0.000 1.332 137 H CB -0.437 29.304 29.762 -0.035 0.000 1.386 137 H HN 0.459 nan 8.280 nan 0.000 0.516 138 D N 0.573 121.010 120.400 0.061 0.000 2.104 138 D HA -0.139 4.500 4.640 -0.000 0.000 0.194 138 D C 2.368 178.670 176.300 0.004 0.000 0.994 138 D CA 0.779 54.789 54.000 0.018 0.000 0.830 138 D CB -0.155 40.636 40.800 -0.015 0.000 0.959 138 D HN 0.267 nan 8.370 nan 0.000 0.452 139 R N 0.546 121.036 120.500 -0.017 0.000 2.073 139 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 139 R C 1.456 177.758 176.300 0.003 0.000 1.134 139 R CA 1.502 57.592 56.100 -0.016 0.000 0.952 139 R CB -0.009 30.268 30.300 -0.039 0.000 0.850 139 R HN 0.078 nan 8.270 nan 0.000 0.433 140 D N 0.284 120.690 120.400 0.011 0.000 2.084 140 D HA -0.092 4.547 4.640 -0.000 0.000 0.194 140 D C 0.514 176.833 176.300 0.031 0.000 0.990 140 D CA 0.902 54.917 54.000 0.026 0.000 0.826 140 D CB -0.483 40.345 40.800 0.047 0.000 0.971 140 D HN 0.348 nan 8.370 nan 0.000 0.453 144 E N 1.986 122.206 120.200 0.033 0.000 2.442 144 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 144 E C 1.916 178.508 176.600 -0.014 0.000 1.030 144 E CA 0.228 56.635 56.400 0.011 0.000 0.869 144 E CB 0.240 29.939 29.700 -0.001 0.000 0.857 144 E HN 0.367 nan 8.360 nan 0.000 0.505 145 L N 0.629 121.855 121.223 0.005 0.000 2.127 145 L HA 0.003 4.343 4.340 -0.000 0.000 0.203 145 L C 2.534 179.407 176.870 0.005 0.000 1.080 145 L CA 0.610 55.419 54.840 -0.052 0.000 0.768 145 L CB -0.196 41.904 42.059 0.068 0.000 0.924 145 L HN 0.090 nan 8.230 nan 0.000 0.444 146 I N -0.306 120.386 120.570 0.204 0.000 2.208 146 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 146 I C 1.446 177.695 176.117 0.220 0.000 1.097 146 I CA 1.131 62.641 61.300 0.350 0.000 1.363 146 I CB -0.187 37.993 38.000 0.300 0.000 1.051 146 I HN 0.172 nan 8.210 nan 0.000 0.413 150 S N -0.582 115.105 115.700 -0.023 0.000 2.406 150 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 150 S C 1.771 176.410 174.600 0.065 0.000 1.020 150 S CA 1.206 59.435 58.200 0.048 0.000 0.965 150 S CB -0.477 62.798 63.200 0.126 0.000 0.798 150 S HN 0.484 nan 8.310 nan 0.000 0.488 151 H N -0.445 118.608 119.070 -0.028 0.000 2.462 151 H HA 0.046 4.602 4.556 -0.001 0.000 0.292 151 H C 0.547 175.683 175.328 -0.320 0.000 1.049 151 H CA 1.025 56.978 56.048 -0.159 0.000 1.334 151 H CB 0.003 29.657 29.762 -0.179 0.000 1.404 151 H HN 0.408 nan 8.280 nan 0.000 0.544 152 F N 0.170 120.063 119.950 -0.095 0.000 2.664 152 F HA 0.108 4.635 4.527 0.000 0.000 0.303 152 F C 0.404 176.137 175.800 -0.111 0.000 1.092 152 F CA -0.226 57.683 58.000 -0.152 0.000 1.305 152 F CB 0.530 39.462 39.000 -0.114 0.000 1.054 152 F HN -0.021 nan 8.300 nan 0.000 0.565 153 D N -0.058 120.361 120.400 0.032 0.000 2.638 153 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 153 D C 0.687 177.003 176.300 0.027 0.000 1.176 153 D CA 0.152 54.187 54.000 0.057 0.000 0.996 153 D CB -0.297 40.571 40.800 0.114 0.000 1.012 153 D HN -0.016 nan 8.370 nan 0.000 0.515 154 N N 0.678 119.374 118.700 -0.006 0.000 2.446 154 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 154 N C -0.187 175.327 175.510 0.007 0.000 1.054 154 N CA 0.246 53.284 53.050 -0.021 0.000 0.905 154 N CB -0.078 38.378 38.487 -0.052 0.000 0.973 154 N HN 0.326 nan 8.380 nan 0.000 0.448 155 N N 1.176 119.892 118.700 0.028 0.000 3.027 155 N HA 0.229 4.969 4.740 -0.000 0.000 0.309 155 N C 0.994 176.530 175.510 0.043 0.000 1.222 155 N CA 0.352 53.421 53.050 0.032 0.000 1.187 155 N CB -0.093 38.416 38.487 0.038 0.000 1.458 155 N HN 0.216 nan 8.380 nan 0.000 0.535 156 S N 1.109 116.829 115.700 0.032 0.000 4.155 156 S HA -0.343 4.126 4.470 -0.000 0.000 0.542 156 S C 1.222 175.857 174.600 0.058 0.000 1.863 156 S CA 1.701 59.921 58.200 0.034 0.000 4.239 156 S CB -1.557 61.657 63.200 0.024 0.000 0.331 156 S HN 0.775 nan 8.310 nan 0.000 0.461 157 S N 0.035 115.772 115.700 0.062 0.000 2.924 157 S HA 0.674 5.143 4.470 -0.000 0.000 0.244 157 S C 1.243 175.874 174.600 0.052 0.000 0.842 157 S CA 0.802 59.053 58.200 0.084 0.000 1.086 157 S CB -0.154 63.081 63.200 0.059 0.000 1.295 157 S HN 2.017 nan 8.310 nan 0.000 0.500 158 G N 0.426 109.262 108.800 0.060 0.000 2.756 158 G HA2 0.791 4.751 3.960 -0.000 0.000 0.203 158 G HA3 0.791 4.751 3.960 -0.000 0.000 0.203 158 G C 0.396 175.293 174.900 -0.005 0.000 2.015 158 G CA 0.668 45.769 45.100 0.003 0.000 0.835 158 G HN 1.260 nan 8.290 nan 0.000 0.648 159 F N -1.598 118.391 119.950 0.066 0.000 3.168 159 F HA 0.849 5.376 4.527 -0.000 0.000 0.330 159 F C -1.266 174.609 175.800 0.125 0.000 1.220 159 F CA -1.085 56.985 58.000 0.117 0.000 0.960 159 F CB 0.814 39.797 39.000 -0.028 0.000 1.501 159 F HN 0.375 nan 8.300 nan 0.000 0.521 160 L N 0.480 121.731 121.223 0.048 0.000 2.322 160 L HA 0.646 4.986 4.340 -0.000 0.000 0.252 160 L C 0.305 177.128 176.870 -0.078 0.000 1.055 160 L CA -0.974 53.854 54.840 -0.020 0.000 0.849 160 L CB 2.607 44.638 42.059 -0.047 0.000 1.446 160 L HN 1.099 nan 8.230 nan 0.000 0.416 161 T N -3.358 111.150 114.554 -0.077 0.000 2.849 161 T HA 0.264 4.613 4.350 -0.000 0.000 0.284 161 T C 0.727 175.353 174.700 -0.124 0.000 1.004 161 T CA -0.618 61.429 62.100 -0.088 0.000 1.021 161 T CB 1.159 69.990 68.868 -0.061 0.000 1.013 161 T HN 0.552 nan 8.240 nan 0.000 0.527 162 K N 0.392 120.718 120.400 -0.123 0.000 2.147 162 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 162 K C 2.350 178.886 176.600 -0.106 0.000 1.049 162 K CA 1.250 57.452 56.287 -0.142 0.000 0.936 162 K CB -0.188 32.245 32.500 -0.113 0.000 0.722 162 K HN 0.622 nan 8.250 nan 0.000 0.446 163 N N 1.405 120.060 118.700 -0.076 0.000 2.171 163 N HA -0.127 4.612 4.740 -0.000 0.000 0.184 163 N C 0.721 176.197 175.510 -0.056 0.000 1.021 163 N CA 0.604 53.621 53.050 -0.055 0.000 0.854 163 N CB 0.311 38.773 38.487 -0.041 0.000 0.994 163 N HN 0.336 nan 8.380 nan 0.000 0.426 167 N N 1.348 120.046 118.700 -0.003 0.000 2.216 167 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 167 N C 1.708 177.230 175.510 0.019 0.000 1.017 167 N CA 1.390 54.442 53.050 0.003 0.000 0.861 167 N CB 0.089 38.558 38.487 -0.030 0.000 0.986 167 N HN 0.284 nan 8.380 nan 0.000 0.428 168 I N 0.872 121.417 120.570 -0.042 0.000 2.252 168 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 168 I C 2.008 178.167 176.117 0.070 0.000 1.102 168 I CA 0.820 62.085 61.300 -0.057 0.000 1.385 168 I CB -0.084 37.793 38.000 -0.205 0.000 1.064 168 I HN 0.016 nan 8.210 nan 0.000 0.414 169 L N -0.464 120.812 121.223 0.088 0.000 2.240 169 L HA -0.107 4.232 4.340 -0.000 0.000 0.211 169 L C 2.180 179.090 176.870 0.066 0.000 1.106 169 L CA 1.146 56.042 54.840 0.095 0.000 0.793 169 L CB -0.380 41.776 42.059 0.162 0.000 0.927 169 L HN 0.248 nan 8.230 nan 0.000 0.446 170 T N -3.293 111.299 114.554 0.063 0.000 3.156 170 T HA -0.084 4.266 4.350 -0.000 0.000 0.236 170 T C 1.738 176.462 174.700 0.041 0.000 0.978 170 T CA 1.117 63.243 62.100 0.044 0.000 1.240 170 T CB 0.123 69.014 68.868 0.040 0.000 0.951 170 T HN 0.085 nan 8.240 nan 0.000 0.420 171 T N 0.356 114.949 114.554 0.065 0.000 3.009 171 T HA 0.018 4.368 4.350 -0.000 0.000 0.258 171 T C 1.440 176.210 174.700 0.117 0.000 1.063 171 T CA 0.480 62.624 62.100 0.074 0.000 1.139 171 T CB -0.186 68.728 68.868 0.076 0.000 0.890 171 T HN 0.502 nan 8.240 nan 0.000 0.471 172 W N 0.965 122.243 121.300 -0.037 0.000 2.480 172 W HA 0.264 4.924 4.660 -0.001 0.000 0.299 172 W C 1.505 178.017 176.519 -0.012 0.000 1.187 172 W CA 0.923 58.255 57.345 -0.022 0.000 1.347 172 W CB 0.041 29.462 29.460 -0.066 0.000 1.121 172 W HN 0.363 nan 8.180 nan 0.000 0.533 173 G N 1.013 109.774 108.800 -0.064 0.000 3.695 173 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.277 173 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.277 173 G C -0.024 174.823 174.900 -0.088 0.000 1.001 173 G CA 0.311 45.310 45.100 -0.169 0.000 0.837 173 G HN 0.263 nan 8.290 nan 0.000 0.492 174 D N 0.484 120.854 120.400 -0.049 0.000 2.916 174 D HA -0.284 4.355 4.640 -0.000 0.000 0.209 174 D C 1.264 177.549 176.300 -0.026 0.000 1.255 174 D CA 0.591 54.573 54.000 -0.029 0.000 0.627 174 D CB -1.161 39.614 40.800 -0.041 0.000 0.959 174 D HN 0.374 nan 8.370 nan 0.000 0.393 175 A N 0.030 122.844 122.820 -0.010 0.000 1.929 175 A HA 0.247 4.567 4.320 -0.000 0.000 0.216 175 A C 1.215 178.803 177.584 0.007 0.000 1.176 175 A CA 1.442 53.475 52.037 -0.006 0.000 0.628 175 A CB -0.077 18.926 19.000 0.005 0.000 0.816 175 A HN 0.585 nan 8.150 nan 0.000 0.444 176 L N -4.276 116.963 121.223 0.026 0.000 2.479 176 L HA 0.612 4.952 4.340 -0.000 0.000 0.255 176 L C 0.021 176.909 176.870 0.031 0.000 1.026 176 L CA -0.484 54.374 54.840 0.030 0.000 0.842 176 L CB 0.779 42.868 42.059 0.050 0.000 1.444 176 L HN 0.086 nan 8.230 nan 0.000 0.409 177 T N -2.380 112.189 114.554 0.025 0.000 2.748 177 T HA 0.252 4.602 4.350 -0.000 0.000 0.304 177 T C 0.924 175.642 174.700 0.030 0.000 1.041 177 T CA 0.425 62.538 62.100 0.021 0.000 1.033 177 T CB 0.512 69.389 68.868 0.015 0.000 0.995 177 T HN 0.859 nan 8.240 nan 0.000 0.536 178 E N 0.392 120.607 120.200 0.024 0.000 2.077 178 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 178 E C 2.129 178.746 176.600 0.028 0.000 0.989 178 E CA 1.136 57.551 56.400 0.026 0.000 0.800 178 E CB -0.494 29.217 29.700 0.019 0.000 0.746 178 E HN 0.563 nan 8.360 nan 0.000 0.452 179 Q N 0.365 120.180 119.800 0.025 0.000 2.167 179 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 179 Q C 2.109 178.130 176.000 0.035 0.000 0.970 179 Q CA 1.411 57.229 55.803 0.025 0.000 0.855 179 Q CB -0.084 28.666 28.738 0.019 0.000 0.911 179 Q HN 0.577 nan 8.270 nan 0.000 0.438 180 E N -0.006 120.217 120.200 0.039 0.000 2.152 180 E HA -0.087 4.262 4.350 -0.000 0.000 0.192 180 E C 1.740 178.387 176.600 0.079 0.000 0.983 180 E CA 0.703 57.135 56.400 0.052 0.000 0.818 180 E CB 0.157 29.884 29.700 0.046 0.000 0.758 180 E HN 0.287 nan 8.360 nan 0.000 0.467 181 A N 1.139 124.005 122.820 0.076 0.000 1.897 181 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 181 A C 1.915 179.543 177.584 0.073 0.000 1.181 181 A CA 1.091 53.185 52.037 0.094 0.000 0.620 181 A CB -0.397 18.648 19.000 0.074 0.000 0.821 181 A HN 0.203 nan 8.150 nan 0.000 0.443 182 N N 0.201 118.930 118.700 0.048 0.000 2.058 182 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 182 N C 1.699 177.234 175.510 0.041 0.000 1.037 182 N CA 2.060 55.130 53.050 0.033 0.000 0.848 182 N CB -0.857 37.644 38.487 0.023 0.000 1.021 182 N HN 0.649 nan 8.380 nan 0.000 0.422 183 D N 0.642 121.071 120.400 0.049 0.000 2.117 183 D HA 0.089 4.729 4.640 -0.000 0.000 0.198 183 D C 2.024 178.370 176.300 0.076 0.000 0.982 183 D CA 1.651 55.682 54.000 0.051 0.000 0.828 183 D CB -0.553 40.273 40.800 0.043 0.000 0.967 183 D HN 0.359 nan 8.370 nan 0.000 0.464 184 A N -0.186 122.701 122.820 0.111 0.000 1.930 184 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 184 A C 2.675 180.410 177.584 0.251 0.000 1.175 184 A CA 2.521 54.665 52.037 0.178 0.000 0.627 184 A CB -0.767 18.364 19.000 0.218 0.000 0.815 184 A HN 1.292 nan 8.150 nan 0.000 0.443 185 L N -0.837 120.482 121.223 0.160 0.000 2.376 185 L HA 0.000 4.340 4.340 -0.000 0.000 0.219 185 L C 1.812 178.696 176.870 0.023 0.000 1.133 185 L CA 2.076 56.934 54.840 0.031 0.000 0.816 185 L CB -1.675 40.334 42.059 -0.083 0.000 0.933 185 L HN 0.536 nan 8.230 nan 0.000 0.449 186 N N 0.444 119.171 118.700 0.045 0.000 2.571 186 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 186 N C 1.725 177.260 175.510 0.042 0.000 1.154 186 N CA 1.088 54.156 53.050 0.031 0.000 0.907 186 N CB 0.036 38.540 38.487 0.028 0.000 0.977 186 N HN 0.684 nan 8.380 nan 0.000 0.449 187 A N -0.327 122.536 122.820 0.073 0.000 2.276 187 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 187 A C 0.373 177.996 177.584 0.066 0.000 1.230 187 A CA 0.065 52.147 52.037 0.076 0.000 0.844 187 A CB -0.747 18.316 19.000 0.105 0.000 0.860 187 A HN 0.149 nan 8.150 nan 0.000 0.486 188 F N -3.653 116.322 119.950 0.041 0.000 2.668 188 F HA 0.732 5.258 4.527 -0.000 0.000 0.309 188 F C 0.653 176.448 175.800 -0.008 0.000 1.117 188 F CA -1.075 56.936 58.000 0.018 0.000 0.951 188 F CB 0.022 39.033 39.000 0.018 0.000 1.323 188 F HN 1.505 nan 8.300 nan 0.000 0.451 196 Y N -0.413 119.828 120.300 -0.098 0.000 2.200 196 Y HA 0.062 4.611 4.550 -0.001 0.000 0.290 196 Y C 1.847 177.793 175.900 0.078 0.000 1.137 196 Y CA 1.369 59.376 58.100 -0.155 0.000 1.163 196 Y CB -0.421 37.747 38.460 -0.486 0.000 0.988 196 Y HN 0.682 nan 8.280 nan 0.000 0.518 197 K N 0.171 120.560 120.400 -0.019 0.000 2.504 197 K HA -0.000 4.319 4.320 -0.000 0.000 0.195 197 K C 1.390 178.019 176.600 0.048 0.000 1.036 197 K CA 1.076 57.434 56.287 0.117 0.000 0.984 197 K CB -0.156 32.378 32.500 0.058 0.000 0.788 197 K HN 0.416 nan 8.250 nan 0.000 0.488 198 L N 0.128 121.359 121.223 0.012 0.000 2.463 198 L HA 0.175 4.515 4.340 -0.000 0.000 0.219 198 L C 1.769 178.692 176.870 0.089 0.000 1.088 198 L CA 0.459 55.315 54.840 0.027 0.000 0.849 198 L CB -0.185 41.870 42.059 -0.006 0.000 1.012 198 L HN 0.150 nan 8.230 nan 0.000 0.468 199 F N -0.631 119.311 119.950 -0.014 0.000 2.128 199 F HA -0.165 4.361 4.527 -0.001 0.000 0.295 199 F C 2.349 178.184 175.800 0.060 0.000 1.100 199 F CA 1.583 59.588 58.000 0.008 0.000 1.260 199 F CB -0.729 38.253 39.000 -0.029 0.000 1.009 199 F HN 0.073 nan 8.300 nan 0.000 0.476 200 C N 0.829 120.100 119.300 -0.047 0.000 2.425 200 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 200 C C 2.579 177.509 174.990 -0.100 0.000 1.280 200 C CA 1.289 60.250 59.018 -0.094 0.000 1.744 200 C CB -1.294 26.550 27.740 0.172 0.000 1.989 200 C HN 0.524 nan 8.230 nan 0.000 0.491 201 E N 0.246 120.425 120.200 -0.035 0.000 2.274 201 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 201 E C 1.723 178.289 176.600 -0.056 0.000 0.996 201 E CA 0.677 57.060 56.400 -0.028 0.000 0.840 201 E CB -0.117 29.583 29.700 0.001 0.000 0.772 201 E HN 0.625 nan 8.360 nan 0.000 0.491 202 D N 0.759 121.101 120.400 -0.097 0.000 2.197 202 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 202 D C 1.796 178.018 176.300 -0.130 0.000 0.963 202 D CA 0.561 54.509 54.000 -0.087 0.000 0.864 202 D CB 0.287 41.059 40.800 -0.046 0.000 1.009 202 D HN 0.183 nan 8.370 nan 0.000 0.479 203 I N 0.623 121.034 120.570 -0.266 0.000 3.369 203 I HA 0.058 4.227 4.170 -0.000 0.000 0.288 203 I C 0.974 177.016 176.117 -0.124 0.000 1.321 203 I CA 0.081 61.241 61.300 -0.233 0.000 1.358 203 I CB -0.876 36.885 38.000 -0.398 0.000 1.038 203 I HN -0.082 nan 8.210 nan 0.000 0.516 204 L N 0.000 121.167 121.223 -0.093 0.000 2.949 204 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 204 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 204 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502