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 1iv5_1_A DATA FIRST_RESID 113 DATA SEQUENCE FVNKDQIAKD VKQFYDQALQ QAVVDDDANN AKAVVKTFHE TLDccGSSTL DATA SEQUENCE TALTTSVLKN NLcPSGSNII SNLFKEDcHQ KIDDLFSGKH 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 113 F HA 0.000 nan 4.527 nan 0.000 0.279 113 F C 0.000 175.798 175.800 -0.003 0.000 0.967 113 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 113 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 114 V N 2.309 122.316 119.914 0.154 0.000 2.777 114 V HA 0.553 4.673 4.120 0.000 0.000 0.306 114 V C -1.467 174.666 176.094 0.065 0.000 1.112 114 V CA -0.614 61.735 62.300 0.081 0.000 0.917 114 V CB 2.055 33.899 31.823 0.035 0.000 1.018 114 V HN 0.784 nan 8.190 nan 0.000 0.426 115 N N 5.413 124.136 118.700 0.039 0.000 2.422 115 N HA 0.254 4.994 4.740 0.000 0.000 0.264 115 N C 0.916 176.401 175.510 -0.041 0.000 1.063 115 N CA -0.230 52.831 53.050 0.019 0.000 0.959 115 N CB 1.298 39.797 38.487 0.021 0.000 1.087 115 N HN 0.663 nan 8.380 nan 0.000 0.483 116 K N 2.981 123.364 120.400 -0.028 0.000 2.026 116 K HA -0.131 4.189 4.320 0.000 0.000 0.208 116 K C 0.217 176.738 176.600 -0.131 0.000 1.048 116 K CA 1.631 57.879 56.287 -0.064 0.000 0.929 116 K CB -0.147 32.356 32.500 0.006 0.000 0.713 116 K HN 0.665 nan 8.250 nan 0.000 0.439 117 D N 0.642 120.995 120.400 -0.077 0.000 2.117 117 D HA -0.151 4.489 4.640 0.000 0.000 0.198 117 D C 1.945 178.173 176.300 -0.120 0.000 0.982 117 D CA 0.774 54.724 54.000 -0.083 0.000 0.828 117 D CB -0.080 40.695 40.800 -0.042 0.000 0.967 117 D HN 0.260 nan 8.370 nan 0.000 0.464 118 Q N 0.248 119.987 119.800 -0.101 0.000 2.084 118 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 118 Q C 2.234 178.144 176.000 -0.150 0.000 0.978 118 Q CA 0.714 56.460 55.803 -0.095 0.000 0.844 118 Q CB -0.287 28.417 28.738 -0.056 0.000 0.898 118 Q HN 0.294 nan 8.270 nan 0.000 0.426 119 I N 0.778 121.211 120.570 -0.228 0.000 2.546 119 I HA -0.095 4.076 4.170 0.000 0.000 0.255 119 I C 1.949 177.728 176.117 -0.562 0.000 1.163 119 I CA 1.194 62.292 61.300 -0.336 0.000 1.457 119 I CB -0.335 37.455 38.000 -0.350 0.000 1.092 119 I HN 0.139 nan 8.210 nan 0.000 0.434 120 A N 0.397 122.852 122.820 -0.609 0.000 1.933 120 A HA -0.254 4.067 4.320 0.000 0.000 0.218 120 A C 2.437 179.893 177.584 -0.213 0.000 1.175 120 A CA 1.885 53.629 52.037 -0.488 0.000 0.628 120 A CB -0.664 18.183 19.000 -0.254 0.000 0.814 120 A HN 0.506 nan 8.150 nan 0.000 0.444 121 K N -0.420 119.882 120.400 -0.164 0.000 2.097 121 K HA -0.179 4.141 4.320 0.000 0.000 0.205 121 K C 1.051 177.616 176.600 -0.059 0.000 1.050 121 K CA 1.627 57.855 56.287 -0.099 0.000 0.938 121 K CB -0.203 32.254 32.500 -0.073 0.000 0.718 121 K HN 0.336 nan 8.250 nan 0.000 0.442 122 D N 0.546 120.905 120.400 -0.069 0.000 2.117 122 D HA -0.132 4.509 4.640 0.000 0.000 0.198 122 D C 1.959 178.297 176.300 0.063 0.000 0.982 122 D CA 1.132 55.129 54.000 -0.005 0.000 0.828 122 D CB -0.192 40.593 40.800 -0.025 0.000 0.967 122 D HN 0.057 nan 8.370 nan 0.000 0.464 123 V N 0.494 120.437 119.914 0.047 0.000 2.427 123 V HA -0.192 3.928 4.120 0.000 0.000 0.248 123 V C 2.334 178.574 176.094 0.243 0.000 1.051 123 V CA 1.310 63.733 62.300 0.204 0.000 1.048 123 V CB -0.394 31.619 31.823 0.316 0.000 0.666 123 V HN 0.075 nan 8.190 nan 0.000 0.456 124 K N -0.046 120.416 120.400 0.102 0.000 2.026 124 K HA -0.236 4.085 4.320 0.000 0.000 0.208 124 K C 2.368 179.032 176.600 0.107 0.000 1.048 124 K CA 1.727 58.022 56.287 0.014 0.000 0.929 124 K CB -0.216 32.131 32.500 -0.255 0.000 0.713 124 K HN 0.499 nan 8.250 nan 0.000 0.439 125 Q N -0.467 119.379 119.800 0.078 0.000 2.050 125 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 125 Q C 1.978 178.037 176.000 0.099 0.000 0.980 125 Q CA 1.833 57.684 55.803 0.080 0.000 0.840 125 Q CB -0.228 28.545 28.738 0.060 0.000 0.898 125 Q HN 0.360 nan 8.270 nan 0.000 0.424 126 F N 0.313 120.272 119.950 0.016 0.000 2.154 126 F HA -0.303 4.224 4.527 0.000 0.000 0.301 126 F C 2.048 177.795 175.800 -0.088 0.000 1.087 126 F CA 1.972 59.964 58.000 -0.013 0.000 1.274 126 F CB -0.452 38.566 39.000 0.029 0.000 1.009 126 F HN 0.292 nan 8.300 nan 0.000 0.485 127 Y N 0.961 121.173 120.300 -0.146 0.000 2.263 127 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 127 Y C 2.149 177.895 175.900 -0.257 0.000 1.130 127 Y CA 1.725 59.586 58.100 -0.398 0.000 1.179 127 Y CB -0.824 37.432 38.460 -0.340 0.000 0.998 127 Y HN 0.023 nan 8.280 nan 0.000 0.532 128 D N 0.413 120.708 120.400 -0.174 0.000 2.116 128 D HA -0.230 4.410 4.640 0.000 0.000 0.193 128 D C 2.084 178.193 176.300 -0.318 0.000 0.998 128 D CA 1.834 55.708 54.000 -0.210 0.000 0.836 128 D CB -0.359 40.464 40.800 0.038 0.000 0.951 128 D HN 0.518 nan 8.370 nan 0.000 0.449 129 Q N 0.609 120.228 119.800 -0.302 0.000 2.061 129 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 129 Q C 2.278 178.061 176.000 -0.362 0.000 0.984 129 Q CA 1.497 57.124 55.803 -0.292 0.000 0.846 129 Q CB -0.651 27.910 28.738 -0.294 0.000 0.902 129 Q HN 0.303 nan 8.270 nan 0.000 0.421 130 A N 0.958 123.466 122.820 -0.519 0.000 1.929 130 A HA -0.097 4.223 4.320 0.000 0.000 0.216 130 A C 2.162 179.497 177.584 -0.414 0.000 1.176 130 A CA 1.066 52.823 52.037 -0.466 0.000 0.628 130 A CB -0.521 18.148 19.000 -0.552 0.000 0.816 130 A HN 0.285 nan 8.150 nan 0.000 0.444 131 L N -0.445 120.443 121.223 -0.558 0.000 2.027 131 L HA -0.158 4.182 4.340 0.000 0.000 0.206 131 L C 2.364 179.071 176.870 -0.272 0.000 1.074 131 L CA 2.053 56.613 54.840 -0.465 0.000 0.745 131 L CB -0.716 40.959 42.059 -0.640 0.000 0.898 131 L HN 0.373 nan 8.230 nan 0.000 0.433 132 Q N -0.509 119.139 119.800 -0.254 0.000 2.197 132 Q HA -0.266 4.074 4.340 0.000 0.000 0.207 132 Q C 2.163 178.082 176.000 -0.136 0.000 0.984 132 Q CA 1.995 57.700 55.803 -0.163 0.000 0.869 132 Q CB -0.105 28.546 28.738 -0.146 0.000 0.906 132 Q HN 0.707 nan 8.270 nan 0.000 0.426 133 Q N -1.383 118.322 119.800 -0.159 0.000 2.339 133 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 133 Q C 1.732 177.667 176.000 -0.108 0.000 0.925 133 Q CA 0.609 56.338 55.803 -0.123 0.000 0.898 133 Q CB 0.285 28.941 28.738 -0.136 0.000 1.013 133 Q HN 0.282 nan 8.270 nan 0.000 0.504 134 A N 0.020 122.761 122.820 -0.131 0.000 2.119 134 A HA -0.010 4.310 4.320 0.000 0.000 0.216 134 A C 1.953 179.495 177.584 -0.071 0.000 1.152 134 A CA 0.656 52.632 52.037 -0.101 0.000 0.708 134 A CB 0.098 19.025 19.000 -0.122 0.000 0.805 134 A HN 0.165 nan 8.150 nan 0.000 0.460 135 V N -0.201 119.669 119.914 -0.075 0.000 2.825 135 V HA -0.046 4.074 4.120 0.000 0.000 0.246 135 V C 1.835 177.904 176.094 -0.041 0.000 1.068 135 V CA 1.119 63.389 62.300 -0.049 0.000 1.088 135 V CB -0.101 31.693 31.823 -0.048 0.000 0.733 135 V HN 0.501 nan 8.190 nan 0.000 0.468 136 V N -1.747 118.138 119.914 -0.048 0.000 4.308 136 V HA 0.208 4.328 4.120 0.000 0.000 0.265 136 V C 0.457 176.530 176.094 -0.035 0.000 0.981 136 V CA -0.475 61.801 62.300 -0.040 0.000 0.740 136 V CB -0.558 31.238 31.823 -0.044 0.000 1.144 136 V HN 0.300 nan 8.190 nan 0.000 0.363 137 D N 2.583 122.964 120.400 -0.032 0.000 2.668 137 D HA -0.017 4.623 4.640 0.000 0.000 0.285 137 D C 0.607 176.889 176.300 -0.030 0.000 1.492 137 D CA 0.780 54.764 54.000 -0.028 0.000 1.237 137 D CB -0.752 40.033 40.800 -0.025 0.000 1.153 137 D HN 0.811 nan 8.370 nan 0.000 0.571 138 D N 1.127 121.511 120.400 -0.026 0.000 2.080 138 D HA -0.107 4.533 4.640 0.000 0.000 0.267 138 D C 0.691 176.978 176.300 -0.021 0.000 1.165 138 D CA -0.097 53.888 54.000 -0.026 0.000 0.982 138 D CB 0.587 41.376 40.800 -0.020 0.000 1.172 138 D HN 0.203 nan 8.370 nan 0.000 0.503 139 D N -1.795 118.596 120.400 -0.016 0.000 2.265 139 D HA -0.235 4.406 4.640 0.000 0.000 0.165 139 D C 1.539 177.831 176.300 -0.013 0.000 1.190 139 D CA 1.491 55.483 54.000 -0.012 0.000 1.121 139 D CB -1.456 39.337 40.800 -0.012 0.000 1.158 139 D HN 0.515 nan 8.370 nan 0.000 0.481 140 A N 0.823 123.631 122.820 -0.020 0.000 1.892 140 A HA -0.256 4.065 4.320 0.000 0.000 0.218 140 A C 1.564 179.140 177.584 -0.013 0.000 1.188 140 A CA 3.131 55.155 52.037 -0.021 0.000 0.631 140 A CB -0.485 18.493 19.000 -0.036 0.000 0.822 140 A HN 0.431 nan 8.150 nan 0.000 0.447 141 N N -2.234 116.459 118.700 -0.013 0.000 2.804 141 N HA -0.280 4.460 4.740 0.000 0.000 0.220 141 N C 0.953 176.462 175.510 -0.000 0.000 0.878 141 N CA 1.787 54.835 53.050 -0.004 0.000 1.387 141 N CB -1.495 36.994 38.487 0.002 0.000 0.940 141 N HN 0.796 nan 8.380 nan 0.000 0.592 142 N N -0.220 118.478 118.700 -0.004 0.000 2.105 142 N HA -0.006 4.734 4.740 0.000 0.000 0.190 142 N C 1.683 177.188 175.510 -0.009 0.000 1.066 142 N CA 1.381 54.433 53.050 0.005 0.000 0.861 142 N CB -0.260 38.229 38.487 0.004 0.000 1.048 142 N HN 0.308 nan 8.380 nan 0.000 0.442 143 A N 1.035 123.828 122.820 -0.046 0.000 2.104 143 A HA -0.243 4.077 4.320 0.000 0.000 0.223 143 A C 2.078 179.606 177.584 -0.094 0.000 1.164 143 A CA 1.569 53.546 52.037 -0.100 0.000 0.659 143 A CB -0.644 18.271 19.000 -0.141 0.000 0.808 143 A HN 0.516 nan 8.150 nan 0.000 0.465 144 K N -0.750 119.617 120.400 -0.056 0.000 2.044 144 K HA 0.085 4.405 4.320 0.000 0.000 0.204 144 K C 2.156 178.745 176.600 -0.018 0.000 1.049 144 K CA 0.939 57.200 56.287 -0.045 0.000 0.945 144 K CB -0.270 32.215 32.500 -0.025 0.000 0.724 144 K HN 0.356 nan 8.250 nan 0.000 0.440 145 A N 1.079 123.904 122.820 0.008 0.000 2.015 145 A HA -0.079 4.241 4.320 0.000 0.000 0.219 145 A C 2.125 179.753 177.584 0.074 0.000 1.163 145 A CA 1.502 53.561 52.037 0.036 0.000 0.646 145 A CB -0.576 18.450 19.000 0.042 0.000 0.806 145 A HN 0.302 nan 8.150 nan 0.000 0.448 146 V N -3.063 116.904 119.914 0.087 0.000 2.591 146 V HA -0.084 4.036 4.120 0.000 0.000 0.249 146 V C 2.067 178.285 176.094 0.207 0.000 1.053 146 V CA 1.861 64.287 62.300 0.210 0.000 1.068 146 V CB -0.912 31.055 31.823 0.241 0.000 0.689 146 V HN 0.150 nan 8.190 nan 0.000 0.462 147 V N 0.982 120.892 119.914 -0.007 0.000 2.358 147 V HA -0.185 3.935 4.120 0.000 0.000 0.246 147 V C 2.812 178.780 176.094 -0.211 0.000 1.047 147 V CA 2.540 64.731 62.300 -0.181 0.000 1.035 147 V CB -0.720 30.915 31.823 -0.315 0.000 0.658 147 V HN 0.593 nan 8.190 nan 0.000 0.452 148 K N -0.713 119.655 120.400 -0.054 0.000 2.097 148 K HA -0.138 4.182 4.320 0.000 0.000 0.205 148 K C 2.227 178.886 176.600 0.099 0.000 1.050 148 K CA 1.708 58.009 56.287 0.025 0.000 0.938 148 K CB -0.452 32.080 32.500 0.052 0.000 0.718 148 K HN 0.359 nan 8.250 nan 0.000 0.442 149 T N 0.957 115.586 114.554 0.126 0.000 2.701 149 T HA -0.078 4.272 4.350 0.000 0.000 0.263 149 T C 1.484 176.270 174.700 0.143 0.000 1.040 149 T CA 1.091 63.266 62.100 0.124 0.000 1.147 149 T CB -0.276 68.667 68.868 0.125 0.000 0.865 149 T HN 0.064 nan 8.240 nan 0.000 0.426 150 F N 1.231 121.235 119.950 0.091 0.000 2.115 150 F HA -0.183 4.344 4.527 0.000 0.000 0.300 150 F C 2.335 178.250 175.800 0.191 0.000 1.092 150 F CA 1.685 59.766 58.000 0.136 0.000 1.245 150 F CB -0.509 38.626 39.000 0.224 0.000 0.995 150 F HN 0.463 nan 8.300 nan 0.000 0.481 151 H N -2.295 116.945 119.070 0.283 0.000 2.395 151 H HA -0.102 4.455 4.556 0.000 0.000 0.299 151 H C 1.961 177.344 175.328 0.091 0.000 1.070 151 H CA 0.849 57.000 56.048 0.172 0.000 1.356 151 H CB 0.111 29.973 29.762 0.167 0.000 1.401 151 H HN 0.128 nan 8.280 nan 0.000 0.524 152 E N 0.082 120.400 120.200 0.197 0.000 2.076 152 E HA -0.073 4.277 4.350 0.000 0.000 0.190 152 E C 2.187 178.817 176.600 0.049 0.000 0.979 152 E CA 1.126 57.586 56.400 0.099 0.000 0.807 152 E CB 0.050 29.794 29.700 0.074 0.000 0.761 152 E HN 0.225 nan 8.360 nan 0.000 0.454 153 T N 0.483 115.056 114.554 0.032 0.000 2.614 153 T HA -0.088 4.262 4.350 0.000 0.000 0.263 153 T C 1.629 176.320 174.700 -0.015 0.000 1.055 153 T CA 1.296 63.381 62.100 -0.025 0.000 1.162 153 T CB -0.243 68.568 68.868 -0.096 0.000 0.863 153 T HN 0.106 nan 8.240 nan 0.000 0.414 154 L N 0.801 122.040 121.223 0.027 0.000 2.599 154 L HA 0.186 4.526 4.340 0.000 0.000 0.230 154 L C 0.529 177.413 176.870 0.023 0.000 1.141 154 L CA 0.138 55.001 54.840 0.040 0.000 0.877 154 L CB -0.488 41.625 42.059 0.091 0.000 1.009 154 L HN 0.335 nan 8.230 nan 0.000 0.447 155 D N 0.247 120.667 120.400 0.032 0.000 2.760 155 D HA -0.189 4.451 4.640 0.000 0.000 0.244 155 D C -0.373 175.925 176.300 -0.005 0.000 1.123 155 D CA 0.745 54.750 54.000 0.008 0.000 0.719 155 D CB -0.878 39.906 40.800 -0.027 0.000 1.045 155 D HN 0.479 nan 8.370 nan 0.000 0.426 156 c N -1.240 117.347 118.600 -0.021 0.000 3.314 156 c HA 0.841 5.411 4.570 0.000 0.000 0.344 156 c C 0.649 174.518 174.090 -0.368 0.000 1.461 156 c CA -0.211 56.058 56.329 -0.100 0.000 1.249 156 c CB 1.769 44.255 42.510 -0.040 0.000 1.632 156 c HN 0.791 nan 8.230 nan 0.000 0.452 157 c N 0.909 119.246 118.600 -0.439 0.000 3.823 157 c HA 0.733 5.303 4.570 0.000 0.000 0.312 157 c C 0.404 174.319 174.090 -0.291 0.000 2.628 157 c CA 0.853 56.671 56.329 -0.853 0.000 1.581 157 c CB -0.774 41.476 42.510 -0.434 0.000 3.295 157 c HN 1.856 nan 8.230 nan 0.000 0.382 158 G N 0.200 108.984 108.800 -0.027 0.000 2.632 158 G HA2 0.400 4.360 3.960 0.000 0.000 0.292 158 G HA3 0.400 4.360 3.960 0.000 0.000 0.292 158 G C 0.469 175.470 174.900 0.168 0.000 1.465 158 G CA 0.449 45.627 45.100 0.130 0.000 0.824 158 G HN 0.565 nan 8.290 nan 0.000 0.509 159 S N -0.865 114.936 115.700 0.169 0.000 2.537 159 S HA 0.233 4.703 4.470 0.000 0.000 0.240 159 S C 1.117 175.475 174.600 -0.403 0.000 0.981 159 S CA 1.030 59.100 58.200 -0.217 0.000 0.948 159 S CB -0.478 62.564 63.200 -0.263 0.000 0.759 159 S HN 1.897 nan 8.310 nan 0.000 0.531 160 S N -1.520 114.087 115.700 -0.155 0.000 2.611 160 S HA 0.427 4.897 4.470 0.000 0.000 0.268 160 S C 0.442 175.005 174.600 -0.062 0.000 1.156 160 S CA -0.389 57.746 58.200 -0.108 0.000 0.817 160 S CB 0.753 63.898 63.200 -0.092 0.000 1.122 160 S HN -0.023 nan 8.310 nan 0.000 0.466 161 T N 1.401 115.927 114.554 -0.047 0.000 2.759 161 T HA -0.046 4.304 4.350 0.000 0.000 0.269 161 T C 1.705 176.369 174.700 -0.061 0.000 1.042 161 T CA 1.569 63.637 62.100 -0.053 0.000 1.140 161 T CB -0.566 68.273 68.868 -0.049 0.000 0.864 161 T HN 0.477 nan 8.240 nan 0.000 0.455 162 L N 1.095 122.287 121.223 -0.050 0.000 1.976 162 L HA -0.163 4.177 4.340 0.000 0.000 0.209 162 L C 3.115 179.958 176.870 -0.044 0.000 1.071 162 L CA 1.981 56.793 54.840 -0.047 0.000 0.746 162 L CB -0.920 41.118 42.059 -0.036 0.000 0.890 162 L HN 0.460 nan 8.230 nan 0.000 0.432 163 T N -2.846 111.683 114.554 -0.041 0.000 2.849 163 T HA -0.154 4.196 4.350 0.000 0.000 0.270 163 T C 1.729 176.414 174.700 -0.026 0.000 1.066 163 T CA 0.997 63.079 62.100 -0.031 0.000 1.130 163 T CB -0.399 68.453 68.868 -0.027 0.000 0.864 163 T HN 0.377 nan 8.240 nan 0.000 0.481 164 A N 1.434 124.230 122.820 -0.041 0.000 1.872 164 A HA 0.249 4.569 4.320 0.000 0.000 0.214 164 A C 2.418 179.967 177.584 -0.058 0.000 1.187 164 A CA 1.014 53.017 52.037 -0.057 0.000 0.614 164 A CB -0.935 18.018 19.000 -0.079 0.000 0.826 164 A HN 0.490 nan 8.150 nan 0.000 0.442 165 L N -0.503 120.682 121.223 -0.064 0.000 1.971 165 L HA -0.238 4.102 4.340 0.000 0.000 0.215 165 L C 2.889 179.731 176.870 -0.046 0.000 1.072 165 L CA 2.147 56.947 54.840 -0.066 0.000 0.758 165 L CB -0.807 41.205 42.059 -0.077 0.000 0.889 165 L HN 0.411 nan 8.230 nan 0.000 0.433 166 T N -1.229 113.303 114.554 -0.038 0.000 2.597 166 T HA -0.273 4.077 4.350 0.000 0.000 0.267 166 T C 1.755 176.445 174.700 -0.018 0.000 1.053 166 T CA 2.239 64.323 62.100 -0.027 0.000 1.165 166 T CB -0.535 68.318 68.868 -0.025 0.000 0.863 166 T HN 0.402 nan 8.240 nan 0.000 0.427 167 T N 2.073 116.620 114.554 -0.011 0.000 2.665 167 T HA -0.169 4.181 4.350 0.000 0.000 0.268 167 T C 2.432 177.136 174.700 0.006 0.000 1.035 167 T CA 1.870 63.974 62.100 0.007 0.000 1.151 167 T CB -0.616 68.269 68.868 0.028 0.000 0.862 167 T HN 0.645 nan 8.240 nan 0.000 0.438 168 S N 0.817 116.511 115.700 -0.011 0.000 2.399 168 S HA -0.078 4.393 4.470 0.000 0.000 0.231 168 S C 2.115 176.709 174.600 -0.009 0.000 1.022 168 S CA 1.023 59.217 58.200 -0.010 0.000 0.983 168 S CB -0.698 62.485 63.200 -0.028 0.000 0.803 168 S HN 0.313 nan 8.310 nan 0.000 0.480 169 V N 1.305 121.211 119.914 -0.014 0.000 2.407 169 V HA 0.119 4.239 4.120 0.000 0.000 0.245 169 V C 2.348 178.438 176.094 -0.007 0.000 1.041 169 V CA 1.427 63.719 62.300 -0.013 0.000 1.040 169 V CB -0.508 31.304 31.823 -0.018 0.000 0.671 169 V HN 0.484 nan 8.190 nan 0.000 0.455 170 L N -1.046 120.174 121.223 -0.005 0.000 2.477 170 L HA 0.196 4.537 4.340 0.000 0.000 0.220 170 L C 0.845 177.716 176.870 0.003 0.000 1.106 170 L CA 0.755 55.593 54.840 -0.003 0.000 0.851 170 L CB 0.097 42.152 42.059 -0.007 0.000 0.994 170 L HN 0.193 nan 8.230 nan 0.000 0.462 171 K N -0.248 120.158 120.400 0.010 0.000 3.481 171 K HA 0.112 4.432 4.320 0.000 0.000 0.166 171 K C 0.167 176.786 176.600 0.032 0.000 1.032 171 K CA -0.055 56.243 56.287 0.018 0.000 0.776 171 K CB 0.298 32.810 32.500 0.019 0.000 0.797 171 K HN 0.030 nan 8.250 nan 0.000 0.516 172 N N 1.680 120.394 118.700 0.025 0.000 2.184 172 N HA -0.246 4.494 4.740 0.000 0.000 0.190 172 N C 1.484 177.022 175.510 0.046 0.000 1.011 172 N CA 1.379 54.447 53.050 0.030 0.000 0.867 172 N CB 0.084 38.582 38.487 0.018 0.000 0.993 172 N HN 0.463 nan 8.380 nan 0.000 0.433 173 N N 0.431 119.157 118.700 0.042 0.000 2.060 173 N HA -0.192 4.549 4.740 0.000 0.000 0.195 173 N C 1.272 176.828 175.510 0.075 0.000 1.028 173 N CA 0.887 53.966 53.050 0.047 0.000 0.861 173 N CB -0.012 38.496 38.487 0.034 0.000 1.029 173 N HN 0.085 nan 8.380 nan 0.000 0.428 174 L N 0.853 122.134 121.223 0.096 0.000 2.549 174 L HA 0.007 4.347 4.340 0.000 0.000 0.230 174 L C 0.611 177.672 176.870 0.318 0.000 1.162 174 L CA 0.335 55.274 54.840 0.164 0.000 0.834 174 L CB -1.152 41.004 42.059 0.160 0.000 0.947 174 L HN 0.311 nan 8.230 nan 0.000 0.452 175 c N -0.948 117.769 118.600 0.194 0.000 2.335 175 c HA 0.460 5.030 4.570 0.000 0.000 0.363 175 c C -1.858 172.305 174.090 0.122 0.000 1.198 175 c CA -1.353 55.065 56.329 0.148 0.000 2.279 175 c CB 1.123 43.657 42.510 0.041 0.000 2.334 175 c HN 0.118 nan 8.230 nan 0.000 0.559 176 P HA 0.012 nan 4.420 nan 0.000 0.263 176 P C 0.493 177.824 177.300 0.051 0.000 1.175 176 P CA 0.728 63.872 63.100 0.075 0.000 0.761 176 P CB 0.375 32.102 31.700 0.044 0.000 0.794 177 S N 2.303 118.031 115.700 0.046 0.000 2.407 177 S HA -0.159 4.311 4.470 0.000 0.000 0.235 177 S C 1.714 176.329 174.600 0.026 0.000 1.036 177 S CA 1.885 60.105 58.200 0.035 0.000 1.013 177 S CB -0.626 62.591 63.200 0.028 0.000 0.820 177 S HN 0.775 nan 8.310 nan 0.000 0.476 178 G N 0.641 109.454 108.800 0.022 0.000 3.441 178 G HA2 0.299 4.260 3.960 0.000 0.000 0.263 178 G HA3 0.299 4.260 3.960 0.000 0.000 0.263 178 G C 0.247 175.155 174.900 0.013 0.000 1.014 178 G CA 0.243 45.353 45.100 0.016 0.000 0.833 178 G HN 0.526 nan 8.290 nan 0.000 0.514 179 S N 0.169 115.877 115.700 0.014 0.000 2.592 179 S HA 0.250 4.720 4.470 0.000 0.000 0.256 179 S C 0.518 175.121 174.600 0.006 0.000 1.369 179 S CA 0.689 58.892 58.200 0.007 0.000 0.984 179 S CB 1.311 64.510 63.200 -0.002 0.000 0.919 179 S HN 0.574 nan 8.310 nan 0.000 0.576 180 N N -0.343 118.357 118.700 0.001 0.000 3.470 180 N HA 0.509 5.249 4.740 0.000 0.000 0.361 180 N C 0.376 175.877 175.510 -0.015 0.000 1.536 180 N CA -0.411 52.639 53.050 -0.000 0.000 0.642 180 N CB 0.067 38.559 38.487 0.009 0.000 2.002 180 N HN 0.483 nan 8.380 nan 0.000 0.620 181 I N -0.035 120.523 120.570 -0.021 0.000 3.341 181 I HA 0.248 4.419 4.170 0.000 0.000 0.243 181 I C 1.971 178.043 176.117 -0.075 0.000 1.094 181 I CA -0.234 61.040 61.300 -0.043 0.000 1.507 181 I CB -0.325 37.654 38.000 -0.036 0.000 1.441 181 I HN 0.472 nan 8.210 nan 0.000 0.465 182 I N 1.468 122.000 120.570 -0.063 0.000 2.143 182 I HA -0.397 3.773 4.170 0.000 0.000 0.245 182 I C 2.793 178.819 176.117 -0.152 0.000 1.068 182 I CA 2.477 63.716 61.300 -0.102 0.000 1.326 182 I CB -1.150 36.864 38.000 0.024 0.000 1.028 182 I HN 0.472 nan 8.210 nan 0.000 0.412 183 S N 1.348 117.036 115.700 -0.021 0.000 2.372 183 S HA -0.255 4.216 4.470 0.000 0.000 0.227 183 S C 1.651 176.220 174.600 -0.051 0.000 1.044 183 S CA 1.724 59.941 58.200 0.029 0.000 1.050 183 S CB -0.907 62.313 63.200 0.033 0.000 0.901 183 S HN 0.490 nan 8.310 nan 0.000 0.447 184 N N 1.280 119.924 118.700 -0.093 0.000 2.513 184 N HA -0.037 4.703 4.740 0.000 0.000 0.187 184 N C 1.471 176.872 175.510 -0.181 0.000 1.056 184 N CA 1.029 54.013 53.050 -0.111 0.000 0.907 184 N CB -0.389 38.038 38.487 -0.100 0.000 0.954 184 N HN 0.386 nan 8.380 nan 0.000 0.445 185 L N -0.361 120.653 121.223 -0.349 0.000 2.131 185 L HA 0.083 4.423 4.340 0.000 0.000 0.206 185 L C 1.357 177.916 176.870 -0.518 0.000 1.087 185 L CA 1.496 56.010 54.840 -0.544 0.000 0.767 185 L CB -0.394 41.132 42.059 -0.889 0.000 0.917 185 L HN -0.025 nan 8.230 nan 0.000 0.441 186 F N -0.545 119.402 119.950 -0.005 0.000 2.559 186 F HA 0.175 4.702 4.527 0.000 0.000 0.286 186 F C 1.190 176.990 175.800 -0.001 0.000 1.108 186 F CA -0.345 57.654 58.000 -0.002 0.000 1.436 186 F CB -0.252 38.747 39.000 -0.001 0.000 1.130 186 F HN -0.173 nan 8.300 nan 0.000 0.584 187 K N 3.053 123.535 120.400 0.137 0.000 2.412 187 K HA 0.014 4.334 4.320 0.000 0.000 0.281 187 K C -0.115 176.513 176.600 0.047 0.000 1.027 187 K CA -0.144 56.192 56.287 0.081 0.000 0.989 187 K CB 0.498 33.027 32.500 0.048 0.000 0.935 187 K HN 0.218 nan 8.250 nan 0.000 0.475 188 E N 2.310 122.543 120.200 0.054 0.000 2.537 188 E HA -0.170 4.180 4.350 0.000 0.000 0.269 188 E C -0.400 176.217 176.600 0.028 0.000 1.038 188 E CA 0.832 57.262 56.400 0.049 0.000 0.977 188 E CB 0.385 30.124 29.700 0.066 0.000 0.973 188 E HN 0.692 nan 8.360 nan 0.000 0.456 189 D N 0.166 120.582 120.400 0.027 0.000 2.229 189 D HA 0.119 4.759 4.640 0.000 0.000 0.249 189 D C 0.359 176.678 176.300 0.032 0.000 1.027 189 D CA -0.686 53.319 54.000 0.007 0.000 0.923 189 D CB 1.061 41.853 40.800 -0.012 0.000 1.174 189 D HN 0.323 nan 8.370 nan 0.000 0.443 190 c N 0.109 118.705 118.600 -0.007 0.000 2.391 190 c HA -0.227 4.343 4.570 0.000 0.000 0.276 190 c C 2.226 176.362 174.090 0.077 0.000 1.191 190 c CA 0.987 57.290 56.329 -0.044 0.000 1.808 190 c CB -1.679 40.624 42.510 -0.344 0.000 2.095 190 c HN 0.724 nan 8.230 nan 0.000 0.478 191 H N -0.936 118.123 119.070 -0.019 0.000 2.357 191 H HA -0.149 4.407 4.556 0.000 0.000 0.301 191 H C 2.562 177.914 175.328 0.040 0.000 1.082 191 H CA 1.066 57.132 56.048 0.030 0.000 1.342 191 H CB -0.070 29.728 29.762 0.060 0.000 1.389 191 H HN 0.531 nan 8.280 nan 0.000 0.511 192 Q N 0.895 120.795 119.800 0.167 0.000 2.030 192 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 192 Q C 2.167 178.223 176.000 0.092 0.000 0.986 192 Q CA 1.091 56.959 55.803 0.109 0.000 0.843 192 Q CB 0.032 28.824 28.738 0.090 0.000 0.904 192 Q HN 0.356 nan 8.270 nan 0.000 0.420 193 K N 0.446 120.913 120.400 0.112 0.000 2.209 193 K HA -0.038 4.282 4.320 0.000 0.000 0.204 193 K C 2.077 178.719 176.600 0.070 0.000 1.048 193 K CA 0.574 56.953 56.287 0.153 0.000 0.940 193 K CB -0.210 32.410 32.500 0.201 0.000 0.729 193 K HN 0.307 nan 8.250 nan 0.000 0.451 194 I N 1.158 121.785 120.570 0.094 0.000 2.286 194 I HA -0.240 3.930 4.170 0.000 0.000 0.245 194 I C 1.691 177.892 176.117 0.140 0.000 1.104 194 I CA 1.099 62.477 61.300 0.130 0.000 1.397 194 I CB -0.195 37.910 38.000 0.176 0.000 1.072 194 I HN 0.077 nan 8.210 nan 0.000 0.417 195 D N 0.948 121.405 120.400 0.096 0.000 2.117 195 D HA -0.186 4.454 4.640 0.000 0.000 0.197 195 D C 1.693 177.993 176.300 0.001 0.000 0.987 195 D CA 1.319 55.370 54.000 0.084 0.000 0.829 195 D CB -0.313 40.517 40.800 0.051 0.000 0.961 195 D HN 0.254 nan 8.370 nan 0.000 0.460 196 D N 0.256 120.594 120.400 -0.104 0.000 2.133 196 D HA -0.145 4.495 4.640 0.000 0.000 0.195 196 D C 2.104 178.135 176.300 -0.449 0.000 0.997 196 D CA 0.389 54.219 54.000 -0.282 0.000 0.840 196 D CB -0.347 40.210 40.800 -0.404 0.000 0.947 196 D HN 0.150 nan 8.370 nan 0.000 0.452 197 L N -0.495 120.428 121.223 -0.499 0.000 2.017 197 L HA -0.086 4.254 4.340 0.000 0.000 0.208 197 L C 1.705 178.348 176.870 -0.379 0.000 1.073 197 L CA 1.595 56.156 54.840 -0.465 0.000 0.745 197 L CB -0.643 41.177 42.059 -0.399 0.000 0.894 197 L HN -0.051 nan 8.230 nan 0.000 0.432 198 F N -0.485 119.398 119.950 -0.112 0.000 2.771 198 F HA 0.014 4.541 4.527 0.000 0.000 0.299 198 F C 1.731 177.489 175.800 -0.069 0.000 1.177 198 F CA 0.649 58.606 58.000 -0.072 0.000 1.450 198 F CB -0.342 38.629 39.000 -0.047 0.000 1.114 198 F HN 0.366 nan 8.300 nan 0.000 0.587 199 S N -1.505 114.204 115.700 0.015 0.000 2.952 199 S HA 0.366 4.836 4.470 0.000 0.000 0.251 199 S C 1.057 175.635 174.600 -0.037 0.000 1.021 199 S CA 0.001 58.207 58.200 0.010 0.000 1.067 199 S CB 0.100 63.309 63.200 0.015 0.000 1.002 199 S HN 0.366 nan 8.310 nan 0.000 0.574 200 G N 1.728 110.479 108.800 -0.081 0.000 2.390 200 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 200 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 200 G C 0.105 174.974 174.900 -0.052 0.000 1.002 200 G CA 0.511 45.565 45.100 -0.076 0.000 0.979 200 G HN 0.506 nan 8.290 nan 0.000 0.513 201 K N 0.238 120.587 120.400 -0.085 0.000 3.174 201 K HA 0.410 4.731 4.320 0.000 0.000 0.207 201 K C 0.394 177.006 176.600 0.020 0.000 1.190 201 K CA -0.463 55.806 56.287 -0.029 0.000 1.054 201 K CB -0.305 32.179 32.500 -0.026 0.000 1.154 201 K HN 0.733 nan 8.250 nan 0.000 0.495 202 H N 0.000 119.059 119.070 -0.018 0.000 2.539 202 H HA 0.000 4.556 4.556 0.000 0.000 0.296 202 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 202 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496