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 3bs5_1_B DATA FIRST_RESID 111 DATA SEQUENCE EPVSKWSPSQ VVDWXKGLDD CLQQYIKNFE REKISGDQLL RITHQELEDL DATA SEQUENCE GVSRIGHQEL ILEAVDLLCA LNYGL 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 111 E HA 0.000 nan 4.350 nan 0.000 0.000 111 E C 0.000 176.667 176.600 0.112 0.000 0.000 111 E CA 0.000 56.477 56.400 0.128 0.000 0.000 111 E CB 0.000 29.812 29.700 0.187 0.000 0.000 112 P HA 0.241 nan 4.420 nan 0.000 0.269 112 P C 1.019 178.124 177.300 -0.325 0.000 1.209 112 P CA -0.294 62.710 63.100 -0.160 0.000 0.776 112 P CB 1.320 32.938 31.700 -0.136 0.000 0.876 113 V N 1.821 121.326 119.914 -0.683 0.000 2.594 113 V HA -0.218 3.782 4.120 -0.200 0.000 0.253 113 V C 2.476 178.114 176.094 -0.759 0.000 1.069 113 V CA 2.438 63.928 62.300 -1.350 0.000 1.082 113 V CB -1.385 29.614 31.823 -1.372 0.000 0.680 113 V HN 0.729 nan 8.190 nan 0.000 0.469 114 S N 0.481 115.925 115.700 -0.428 0.000 2.474 114 S HA -0.120 4.230 4.470 -0.200 0.000 0.235 114 S C 1.952 176.486 174.600 -0.109 0.000 0.997 114 S CA 1.310 59.376 58.200 -0.225 0.000 0.949 114 S CB -0.470 62.647 63.200 -0.139 0.000 0.766 114 S HN 0.681 nan 8.310 nan 0.000 0.517 115 K N 0.106 120.460 120.400 -0.077 0.000 2.400 115 K HA 0.204 4.404 4.320 -0.200 0.000 0.194 115 K C 0.285 176.994 176.600 0.181 0.000 1.033 115 K CA -0.003 56.315 56.287 0.051 0.000 1.021 115 K CB -0.701 31.840 32.500 0.068 0.000 0.808 115 K HN 0.515 nan 8.250 nan 0.000 0.505 116 W N 2.201 123.469 121.300 -0.053 0.000 2.231 116 W HA 0.261 4.799 4.660 -0.203 0.000 0.341 116 W C 1.043 177.551 176.519 -0.018 0.000 1.298 116 W CA -0.527 56.794 57.345 -0.040 0.000 1.266 116 W CB 0.115 29.538 29.460 -0.062 0.000 1.172 116 W HN 0.327 nan 8.180 nan 0.000 0.568 117 S N 2.752 118.571 115.700 0.198 0.000 2.632 117 S HA 0.324 4.674 4.470 -0.200 0.000 0.267 117 S C -1.641 173.039 174.600 0.133 0.000 1.276 117 S CA -1.136 57.135 58.200 0.119 0.000 0.998 117 S CB 1.422 64.656 63.200 0.058 0.000 0.953 117 S HN 0.206 nan 8.310 nan 0.000 0.547 118 P HA -0.150 nan 4.420 nan 0.000 0.217 118 P C 1.681 179.045 177.300 0.107 0.000 1.151 118 P CA 1.625 64.800 63.100 0.125 0.000 0.849 118 P CB -0.134 31.625 31.700 0.099 0.000 0.787 119 S N -1.161 114.573 115.700 0.056 0.000 2.383 119 S HA -0.194 4.156 4.470 -0.200 0.000 0.227 119 S C 1.976 176.562 174.600 -0.023 0.000 1.026 119 S CA 1.128 59.340 58.200 0.021 0.000 0.981 119 S CB -0.702 62.497 63.200 -0.001 0.000 0.818 119 S HN 0.167 nan 8.310 nan 0.000 0.472 120 Q N 0.116 119.873 119.800 -0.072 0.000 2.119 120 Q HA -0.040 4.180 4.340 -0.200 0.000 0.201 120 Q C 2.266 178.160 176.000 -0.176 0.000 0.972 120 Q CA 1.579 57.218 55.803 -0.272 0.000 0.847 120 Q CB -0.231 28.207 28.738 -0.499 0.000 0.903 120 Q HN 0.459 nan 8.270 nan 0.000 0.433 121 V N 0.121 120.124 119.914 0.148 0.000 2.295 121 V HA -0.239 3.761 4.120 -0.200 0.000 0.246 121 V C 2.195 178.481 176.094 0.320 0.000 1.049 121 V CA 1.456 63.980 62.300 0.374 0.000 1.024 121 V CB -0.457 31.594 31.823 0.379 0.000 0.648 121 V HN 0.191 nan 8.190 nan 0.000 0.447 122 V N 0.172 120.191 119.914 0.175 0.000 2.343 122 V HA -0.251 3.749 4.120 -0.200 0.000 0.247 122 V C 2.307 178.425 176.094 0.039 0.000 1.051 122 V CA 2.172 64.531 62.300 0.098 0.000 1.036 122 V CB -0.706 31.161 31.823 0.074 0.000 0.654 122 V HN 0.562 nan 8.190 nan 0.000 0.451 123 D N -1.413 118.989 120.400 0.003 0.000 2.123 123 D HA -0.159 4.361 4.640 -0.200 0.000 0.196 123 D C 0.959 177.256 176.300 -0.004 0.000 0.992 123 D CA 0.845 54.820 54.000 -0.042 0.000 0.833 123 D CB -0.245 40.493 40.800 -0.105 0.000 0.954 123 D HN 0.592 nan 8.370 nan 0.000 0.455 127 G N 1.670 110.330 108.800 -0.233 0.000 2.985 127 G HA2 0.183 4.023 3.960 -0.200 0.000 0.209 127 G HA3 0.183 4.023 3.960 -0.200 0.000 0.209 127 G C 0.593 175.334 174.900 -0.265 0.000 1.165 127 G CA 0.129 45.102 45.100 -0.211 0.000 0.776 127 G HN -0.106 nan 8.290 nan 0.000 0.541 128 L N -0.280 120.732 121.223 -0.352 0.000 2.635 128 L HA 0.347 4.567 4.340 -0.200 0.000 0.250 128 L C -0.110 176.627 176.870 -0.221 0.000 1.117 128 L CA -1.140 53.497 54.840 -0.340 0.000 0.834 128 L CB 0.378 42.143 42.059 -0.491 0.000 1.544 128 L HN -0.026 nan 8.230 nan 0.000 0.511 129 D N 0.059 120.349 120.400 -0.185 0.000 2.506 129 D HA -0.070 4.450 4.640 -0.200 0.000 0.234 129 D C 0.459 176.671 176.300 -0.146 0.000 1.143 129 D CA 0.122 54.039 54.000 -0.139 0.000 0.871 129 D CB 0.452 41.179 40.800 -0.122 0.000 1.190 129 D HN 0.362 nan 8.370 nan 0.000 0.459 130 D N 0.659 120.988 120.400 -0.118 0.000 2.158 130 D HA -0.174 4.346 4.640 -0.200 0.000 0.197 130 D C 2.006 178.223 176.300 -0.138 0.000 0.995 130 D CA 0.971 54.903 54.000 -0.114 0.000 0.846 130 D CB -0.416 40.334 40.800 -0.083 0.000 0.941 130 D HN 0.659 nan 8.370 nan 0.000 0.456 131 C N -0.327 118.880 119.300 -0.155 0.000 2.449 131 C HA 0.112 4.453 4.460 -0.200 0.000 0.283 131 C C 2.382 177.189 174.990 -0.305 0.000 1.453 131 C CA -0.230 58.656 59.018 -0.219 0.000 1.779 131 C CB -1.518 26.081 27.740 -0.236 0.000 1.779 131 C HN 0.209 nan 8.230 nan 0.000 0.546 132 L N 0.200 121.296 121.223 -0.211 0.000 2.554 132 L HA 0.056 4.276 4.340 -0.200 0.000 0.225 132 L C 2.521 179.321 176.870 -0.117 0.000 1.104 132 L CA 0.313 55.119 54.840 -0.056 0.000 0.866 132 L CB -0.564 41.455 42.059 -0.068 0.000 1.047 132 L HN 0.228 nan 8.230 nan 0.000 0.468 133 Q N 0.990 120.680 119.800 -0.182 0.000 2.226 133 Q HA -0.236 3.985 4.340 -0.200 0.000 0.204 133 Q C 2.096 177.986 176.000 -0.182 0.000 0.975 133 Q CA 1.482 57.188 55.803 -0.162 0.000 0.866 133 Q CB -0.326 28.330 28.738 -0.137 0.000 0.915 133 Q HN 0.721 nan 8.270 nan 0.000 0.440 134 Q N -0.912 118.700 119.800 -0.313 0.000 2.291 134 Q HA -0.160 4.061 4.340 -0.200 0.000 0.206 134 Q C 0.817 176.613 176.000 -0.339 0.000 0.976 134 Q CA 1.337 56.919 55.803 -0.368 0.000 0.875 134 Q CB -0.347 28.088 28.738 -0.506 0.000 0.927 134 Q HN 0.376 nan 8.270 nan 0.000 0.450 135 Y N 0.398 120.712 120.300 0.025 0.000 2.500 135 Y HA 0.211 4.625 4.550 -0.227 0.000 0.270 135 Y C 1.829 177.828 175.900 0.165 0.000 1.134 135 Y CA -0.598 57.576 58.100 0.122 0.000 1.293 135 Y CB 0.046 38.598 38.460 0.153 0.000 1.063 135 Y HN 0.053 nan 8.280 nan 0.000 0.534 136 I N 0.932 121.580 120.570 0.129 0.000 2.194 136 I HA -0.413 3.638 4.170 -0.200 0.000 0.246 136 I C 2.335 178.560 176.117 0.180 0.000 1.093 136 I CA 1.911 63.270 61.300 0.098 0.000 1.355 136 I CB -0.336 37.662 38.000 -0.004 0.000 1.046 136 I HN 0.270 nan 8.210 nan 0.000 0.413 137 K N 0.730 121.208 120.400 0.130 0.000 2.074 137 K HA -0.204 3.996 4.320 -0.200 0.000 0.209 137 K C 1.726 178.422 176.600 0.160 0.000 1.048 137 K CA 1.830 58.187 56.287 0.117 0.000 0.926 137 K CB -0.534 32.010 32.500 0.073 0.000 0.713 137 K HN 0.292 nan 8.250 nan 0.000 0.444 138 N N 0.643 119.477 118.700 0.223 0.000 2.106 138 N HA -0.092 4.528 4.740 -0.200 0.000 0.188 138 N C 1.736 177.358 175.510 0.188 0.000 1.029 138 N CA 1.212 54.380 53.050 0.197 0.000 0.848 138 N CB -0.527 38.092 38.487 0.219 0.000 1.007 138 N HN 0.140 nan 8.380 nan 0.000 0.423 139 F N 2.004 122.016 119.950 0.103 0.000 2.126 139 F HA -0.119 4.280 4.527 -0.215 0.000 0.299 139 F C 2.387 178.235 175.800 0.080 0.000 1.096 139 F CA 1.087 59.146 58.000 0.099 0.000 1.255 139 F CB -0.471 38.605 39.000 0.128 0.000 0.997 139 F HN 0.115 nan 8.300 nan 0.000 0.479 140 E N -0.289 120.067 120.200 0.260 0.000 2.031 140 E HA -0.266 3.964 4.350 -0.200 0.000 0.193 140 E C 2.683 179.344 176.600 0.102 0.000 0.994 140 E CA 1.521 58.013 56.400 0.153 0.000 0.800 140 E CB -0.292 29.478 29.700 0.116 0.000 0.752 140 E HN 0.385 nan 8.360 nan 0.000 0.447 141 R N 1.578 122.132 120.500 0.090 0.000 2.083 141 R HA -0.163 4.057 4.340 -0.200 0.000 0.237 141 R C 1.900 178.223 176.300 0.038 0.000 1.137 141 R CA 1.785 57.919 56.100 0.056 0.000 0.951 141 R CB -1.231 29.099 30.300 0.051 0.000 0.851 141 R HN 0.081 nan 8.270 nan 0.000 0.434 142 E N -0.424 119.791 120.200 0.025 0.000 2.511 142 E HA 0.080 4.310 4.350 -0.200 0.000 0.196 142 E C 0.846 177.450 176.600 0.008 0.000 1.066 142 E CA 1.036 57.432 56.400 -0.007 0.000 0.871 142 E CB -0.119 29.541 29.700 -0.066 0.000 0.863 142 E HN 0.716 nan 8.360 nan 0.000 0.520 143 K N 1.198 121.624 120.400 0.044 0.000 3.150 143 K HA -0.181 4.019 4.320 -0.200 0.000 0.267 143 K C 0.288 176.927 176.600 0.065 0.000 1.028 143 K CA 0.937 57.260 56.287 0.060 0.000 0.753 143 K CB -2.887 29.638 32.500 0.043 0.000 1.288 143 K HN 0.109 nan 8.250 nan 0.000 0.473 144 I N 2.211 122.832 120.570 0.085 0.000 2.664 144 I HA 0.081 4.131 4.170 -0.200 0.000 0.284 144 I C 1.542 177.744 176.117 0.142 0.000 1.154 144 I CA 0.612 61.968 61.300 0.093 0.000 1.402 144 I CB -0.297 37.778 38.000 0.124 0.000 1.395 144 I HN 0.759 nan 8.210 nan 0.000 0.545 145 S N 4.677 120.434 115.700 0.095 0.000 2.669 145 S HA 0.430 4.780 4.470 -0.200 0.000 0.270 145 S C 1.408 176.065 174.600 0.095 0.000 1.225 145 S CA -0.166 58.096 58.200 0.103 0.000 0.991 145 S CB 1.453 64.691 63.200 0.063 0.000 0.987 145 S HN 0.747 nan 8.310 nan 0.000 0.552 146 G N 0.291 109.155 108.800 0.106 0.000 2.442 146 G HA2 -0.259 3.581 3.960 -0.200 0.000 0.219 146 G HA3 -0.259 3.581 3.960 -0.200 0.000 0.219 146 G C 1.016 175.831 174.900 -0.141 0.000 1.141 146 G CA 1.188 46.265 45.100 -0.038 0.000 0.763 146 G HN 0.861 nan 8.290 nan 0.000 0.554 147 D N -0.011 120.343 120.400 -0.076 0.000 2.117 147 D HA -0.082 4.439 4.640 -0.200 0.000 0.198 147 D C 2.593 178.860 176.300 -0.056 0.000 0.982 147 D CA 1.096 55.050 54.000 -0.076 0.000 0.828 147 D CB -0.161 40.616 40.800 -0.038 0.000 0.967 147 D HN 0.417 nan 8.370 nan 0.000 0.464 148 Q N -0.651 119.133 119.800 -0.027 0.000 2.124 148 Q HA -0.111 4.109 4.340 -0.200 0.000 0.202 148 Q C 2.156 178.146 176.000 -0.017 0.000 0.977 148 Q CA 0.787 56.579 55.803 -0.017 0.000 0.850 148 Q CB -0.098 28.638 28.738 -0.004 0.000 0.901 148 Q HN 0.322 nan 8.270 nan 0.000 0.429 149 L N 0.553 121.766 121.223 -0.016 0.000 2.027 149 L HA -0.146 4.074 4.340 -0.200 0.000 0.206 149 L C 1.922 178.737 176.870 -0.091 0.000 1.074 149 L CA 1.548 56.379 54.840 -0.014 0.000 0.745 149 L CB -0.362 41.658 42.059 -0.065 0.000 0.898 149 L HN 0.177 nan 8.230 nan 0.000 0.433 150 L N -0.664 120.464 121.223 -0.159 0.000 2.187 150 L HA -0.191 4.029 4.340 -0.200 0.000 0.213 150 L C 2.254 179.088 176.870 -0.061 0.000 1.100 150 L CA 1.170 55.923 54.840 -0.144 0.000 0.765 150 L CB -0.415 41.545 42.059 -0.166 0.000 0.904 150 L HN 0.259 nan 8.230 nan 0.000 0.437 151 R N -0.712 119.762 120.500 -0.044 0.000 2.334 151 R HA 0.200 4.420 4.340 -0.200 0.000 0.216 151 R C 0.410 176.702 176.300 -0.014 0.000 0.905 151 R CA -0.348 55.740 56.100 -0.021 0.000 1.064 151 R CB 0.234 30.523 30.300 -0.019 0.000 1.046 151 R HN 0.168 nan 8.270 nan 0.000 0.508 152 I N 1.899 122.462 120.570 -0.011 0.000 2.752 152 I HA -0.083 3.968 4.170 -0.200 0.000 0.287 152 I C 0.642 176.752 176.117 -0.011 0.000 1.188 152 I CA 0.774 62.073 61.300 -0.003 0.000 1.427 152 I CB 0.790 38.814 38.000 0.039 0.000 1.365 152 I HN 0.130 nan 8.210 nan 0.000 0.585 153 T N 1.374 115.921 114.554 -0.010 0.000 2.940 153 T HA 0.368 4.598 4.350 -0.200 0.000 0.288 153 T C 0.960 175.658 174.700 -0.002 0.000 1.045 153 T CA -0.428 61.676 62.100 0.006 0.000 1.018 153 T CB 1.077 69.972 68.868 0.044 0.000 1.151 153 T HN 0.620 nan 8.240 nan 0.000 0.529 154 H N -0.284 118.792 119.070 0.010 0.000 2.352 154 H HA -0.064 4.361 4.556 -0.219 0.000 0.299 154 H C 2.335 177.660 175.328 -0.005 0.000 1.097 154 H CA 2.304 58.356 56.048 0.006 0.000 1.311 154 H CB -0.001 29.765 29.762 0.006 0.000 1.377 154 H HN 0.601 nan 8.280 nan 0.000 0.504 155 Q N 1.029 120.902 119.800 0.122 0.000 2.079 155 Q HA -0.139 4.081 4.340 -0.200 0.000 0.200 155 Q C 1.803 177.811 176.000 0.014 0.000 0.974 155 Q CA 1.679 57.514 55.803 0.054 0.000 0.840 155 Q CB 0.040 28.799 28.738 0.035 0.000 0.898 155 Q HN 0.585 nan 8.270 nan 0.000 0.430 156 E N -0.259 119.940 120.200 -0.002 0.000 2.110 156 E HA -0.168 4.062 4.350 -0.200 0.000 0.193 156 E C 2.027 178.582 176.600 -0.075 0.000 0.988 156 E CA 1.230 57.603 56.400 -0.045 0.000 0.804 156 E CB -0.179 29.489 29.700 -0.054 0.000 0.745 156 E HN 0.360 nan 8.360 nan 0.000 0.458 157 L N 1.106 122.302 121.223 -0.046 0.000 2.017 157 L HA -0.211 4.010 4.340 -0.200 0.000 0.208 157 L C 2.412 179.254 176.870 -0.046 0.000 1.073 157 L CA 1.307 56.118 54.840 -0.049 0.000 0.745 157 L CB -0.529 41.517 42.059 -0.022 0.000 0.894 157 L HN 0.140 nan 8.230 nan 0.000 0.432 158 E N 0.223 120.416 120.200 -0.011 0.000 2.070 158 E HA -0.264 3.967 4.350 -0.200 0.000 0.197 158 E C 1.719 178.315 176.600 -0.006 0.000 1.004 158 E CA 1.632 58.032 56.400 0.001 0.000 0.805 158 E CB -0.257 29.455 29.700 0.020 0.000 0.744 158 E HN 0.506 nan 8.360 nan 0.000 0.451 159 D N 0.494 120.882 120.400 -0.020 0.000 2.218 159 D HA -0.099 4.421 4.640 -0.200 0.000 0.204 159 D C 1.653 177.930 176.300 -0.038 0.000 0.976 159 D CA 0.750 54.734 54.000 -0.026 0.000 0.853 159 D CB -0.043 40.735 40.800 -0.037 0.000 0.939 159 D HN 0.163 nan 8.370 nan 0.000 0.481 160 L N -0.631 120.549 121.223 -0.071 0.000 2.612 160 L HA 0.192 4.412 4.340 -0.200 0.000 0.230 160 L C 1.413 178.306 176.870 0.039 0.000 1.140 160 L CA 0.251 55.041 54.840 -0.084 0.000 0.896 160 L CB 0.080 41.972 42.059 -0.279 0.000 1.065 160 L HN 0.121 nan 8.230 nan 0.000 0.447 161 G N -0.451 108.378 108.800 0.049 0.000 2.157 161 G HA2 -0.235 3.605 3.960 -0.200 0.000 0.239 161 G HA3 -0.235 3.605 3.960 -0.200 0.000 0.239 161 G C 0.217 175.198 174.900 0.136 0.000 0.982 161 G CA -0.034 45.142 45.100 0.128 0.000 0.650 161 G HN 0.080 nan 8.290 nan 0.000 0.527 162 V N 2.740 122.623 119.914 -0.052 0.000 2.267 162 V HA 0.432 4.433 4.120 -0.200 0.000 0.254 162 V C 1.541 177.608 176.094 -0.045 0.000 1.144 162 V CA 0.779 62.936 62.300 -0.239 0.000 0.992 162 V CB 0.465 32.020 31.823 -0.446 0.000 1.199 162 V HN 0.707 nan 8.190 nan 0.000 0.493 163 S N 3.396 119.120 115.700 0.041 0.000 2.486 163 S HA 0.141 4.491 4.470 -0.200 0.000 0.220 163 S C 0.935 175.539 174.600 0.008 0.000 1.011 163 S CA -0.204 58.015 58.200 0.031 0.000 0.921 163 S CB 0.099 63.328 63.200 0.047 0.000 0.785 163 S HN 0.631 nan 8.310 nan 0.000 0.517 164 R N 1.106 121.597 120.500 -0.015 0.000 2.296 164 R HA 0.330 4.550 4.340 -0.200 0.000 0.323 164 R C 0.610 176.884 176.300 -0.044 0.000 1.067 164 R CA -0.111 55.928 56.100 -0.101 0.000 0.946 164 R CB 0.318 30.403 30.300 -0.359 0.000 0.991 164 R HN 0.361 nan 8.270 nan 0.000 0.448 165 I N 2.123 122.687 120.570 -0.010 0.000 2.361 165 I HA -0.219 3.831 4.170 -0.200 0.000 0.251 165 I C 2.352 178.509 176.117 0.066 0.000 1.133 165 I CA 1.524 62.851 61.300 0.045 0.000 1.413 165 I CB -0.250 37.775 38.000 0.042 0.000 1.073 165 I HN 0.833 nan 8.210 nan 0.000 0.424 166 G N -0.251 108.572 108.800 0.039 0.000 2.442 166 G HA2 -0.248 3.592 3.960 -0.200 0.000 0.219 166 G HA3 -0.248 3.592 3.960 -0.200 0.000 0.219 166 G C 1.449 176.474 174.900 0.209 0.000 1.141 166 G CA 0.836 45.995 45.100 0.098 0.000 0.763 166 G HN 0.476 nan 8.290 nan 0.000 0.554 167 H N -0.367 118.735 119.070 0.053 0.000 2.395 167 H HA 0.017 4.614 4.556 0.068 0.000 0.299 167 H C 2.894 178.211 175.328 -0.018 0.000 1.070 167 H CA 0.843 56.919 56.048 0.048 0.000 1.356 167 H CB 0.198 30.025 29.762 0.109 0.000 1.401 167 H HN 0.377 nan 8.280 nan 0.000 0.524 168 Q N 0.575 120.435 119.800 0.100 0.000 2.061 168 Q HA -0.169 4.051 4.340 -0.200 0.000 0.204 168 Q C 2.126 178.136 176.000 0.017 0.000 0.984 168 Q CA 1.243 57.060 55.803 0.025 0.000 0.846 168 Q CB 0.146 28.921 28.738 0.062 0.000 0.902 168 Q HN 0.427 nan 8.270 nan 0.000 0.421 169 E N 0.549 120.789 120.200 0.068 0.000 2.106 169 E HA -0.125 4.105 4.350 -0.200 0.000 0.192 169 E C 2.070 178.699 176.600 0.049 0.000 0.984 169 E CA 0.746 57.183 56.400 0.061 0.000 0.806 169 E CB -0.154 29.601 29.700 0.092 0.000 0.750 169 E HN 0.391 nan 8.360 nan 0.000 0.458 170 L N 0.248 121.506 121.223 0.057 0.000 2.046 170 L HA -0.158 4.062 4.340 -0.200 0.000 0.208 170 L C 2.491 179.372 176.870 0.019 0.000 1.077 170 L CA 0.924 55.783 54.840 0.032 0.000 0.747 170 L CB -0.401 41.667 42.059 0.015 0.000 0.896 170 L HN 0.101 nan 8.230 nan 0.000 0.432 171 I N -0.339 120.243 120.570 0.020 0.000 2.202 171 I HA -0.307 3.743 4.170 -0.200 0.000 0.242 171 I C 2.415 178.592 176.117 0.101 0.000 1.091 171 I CA 1.300 62.632 61.300 0.052 0.000 1.368 171 I CB -0.228 37.807 38.000 0.058 0.000 1.058 171 I HN 0.181 nan 8.210 nan 0.000 0.410 172 L N 0.335 121.578 121.223 0.033 0.000 2.083 172 L HA -0.232 3.988 4.340 -0.200 0.000 0.209 172 L C 2.615 179.514 176.870 0.049 0.000 1.083 172 L CA 1.447 56.292 54.840 0.009 0.000 0.752 172 L CB -0.688 41.309 42.059 -0.102 0.000 0.899 172 L HN 0.328 nan 8.230 nan 0.000 0.433 173 E N 0.653 120.884 120.200 0.053 0.000 2.070 173 E HA -0.293 3.937 4.350 -0.200 0.000 0.197 173 E C 2.210 178.869 176.600 0.098 0.000 1.004 173 E CA 1.512 57.950 56.400 0.063 0.000 0.805 173 E CB -0.032 29.698 29.700 0.050 0.000 0.744 173 E HN 0.466 nan 8.360 nan 0.000 0.451 174 A N 0.474 123.375 122.820 0.136 0.000 1.898 174 A HA -0.112 4.088 4.320 -0.200 0.000 0.216 174 A C 2.416 180.225 177.584 0.374 0.000 1.181 174 A CA 1.398 53.584 52.037 0.249 0.000 0.620 174 A CB -0.589 18.530 19.000 0.199 0.000 0.819 174 A HN 0.238 nan 8.150 nan 0.000 0.442 175 V N 0.581 120.677 119.914 0.305 0.000 2.343 175 V HA -0.244 3.756 4.120 -0.200 0.000 0.247 175 V C 2.181 178.294 176.094 0.032 0.000 1.051 175 V CA 2.312 64.677 62.300 0.109 0.000 1.036 175 V CB -0.813 31.045 31.823 0.058 0.000 0.654 175 V HN 0.474 nan 8.190 nan 0.000 0.451 176 D N 0.094 120.529 120.400 0.058 0.000 2.117 176 D HA -0.117 4.404 4.640 -0.200 0.000 0.197 176 D C 2.151 178.474 176.300 0.040 0.000 0.987 176 D CA 1.197 55.221 54.000 0.039 0.000 0.829 176 D CB -0.261 40.566 40.800 0.044 0.000 0.961 176 D HN 0.330 nan 8.370 nan 0.000 0.460 177 L N 0.034 121.298 121.223 0.068 0.000 2.046 177 L HA -0.166 4.054 4.340 -0.200 0.000 0.208 177 L C 2.391 179.287 176.870 0.043 0.000 1.077 177 L CA 0.488 55.370 54.840 0.069 0.000 0.747 177 L CB -0.341 41.779 42.059 0.101 0.000 0.896 177 L HN 0.094 nan 8.230 nan 0.000 0.432 178 L N -0.576 120.666 121.223 0.032 0.000 2.083 178 L HA -0.238 3.982 4.340 -0.200 0.000 0.209 178 L C 2.616 179.367 176.870 -0.197 0.000 1.083 178 L CA 1.630 56.410 54.840 -0.100 0.000 0.752 178 L CB -0.611 41.277 42.059 -0.285 0.000 0.899 178 L HN 0.351 nan 8.230 nan 0.000 0.433 179 C N -0.738 118.470 119.300 -0.152 0.000 2.432 179 C HA -0.086 4.254 4.460 -0.200 0.000 0.277 179 C C 3.016 177.981 174.990 -0.042 0.000 1.249 179 C CA 0.819 59.754 59.018 -0.137 0.000 1.725 179 C CB -1.324 26.405 27.740 -0.019 0.000 2.028 179 C HN 0.688 nan 8.230 nan 0.000 0.477 180 A N 0.251 123.080 122.820 0.014 0.000 1.883 180 A HA -0.110 4.090 4.320 -0.200 0.000 0.217 180 A C 2.021 179.612 177.584 0.012 0.000 1.186 180 A CA 1.848 53.913 52.037 0.046 0.000 0.624 180 A CB -0.731 18.292 19.000 0.039 0.000 0.822 180 A HN 0.532 nan 8.150 nan 0.000 0.444 181 L N 0.653 121.858 121.223 -0.031 0.000 2.017 181 L HA -0.186 4.034 4.340 -0.200 0.000 0.208 181 L C 2.305 179.107 176.870 -0.112 0.000 1.073 181 L CA 1.974 56.788 54.840 -0.044 0.000 0.745 181 L CB -1.520 40.522 42.059 -0.028 0.000 0.894 181 L HN 0.621 nan 8.230 nan 0.000 0.432 182 N N -0.790 117.760 118.700 -0.249 0.000 2.060 182 N HA -0.284 4.336 4.740 -0.200 0.000 0.195 182 N C 1.262 176.536 175.510 -0.393 0.000 1.028 182 N CA 1.678 54.467 53.050 -0.437 0.000 0.861 182 N CB -0.060 37.969 38.487 -0.764 0.000 1.029 182 N HN 0.333 nan 8.380 nan 0.000 0.428 183 Y N -0.109 120.149 120.300 -0.070 0.000 2.468 183 Y HA 0.310 4.740 4.550 -0.201 0.000 0.268 183 Y C 1.351 177.231 175.900 -0.033 0.000 1.177 183 Y CA 0.047 58.116 58.100 -0.052 0.000 1.265 183 Y CB 0.035 38.463 38.460 -0.052 0.000 1.103 183 Y HN 0.098 nan 8.280 nan 0.000 0.522 184 G N 1.580 110.420 108.800 0.068 0.000 2.393 184 G HA2 -0.291 3.550 3.960 -0.200 0.000 0.299 184 G HA3 -0.291 3.550 3.960 -0.200 0.000 0.299 184 G C 0.200 175.134 174.900 0.057 0.000 0.990 184 G CA 0.135 45.264 45.100 0.048 0.000 1.118 184 G HN 0.331 nan 8.290 nan 0.000 0.513 185 L N 0.000 121.262 121.223 0.064 0.000 2.949 185 L HA 0.000 4.220 4.340 -0.200 0.000 0.249 185 L CA 0.000 54.871 54.840 0.052 0.000 0.813 185 L CB 0.000 42.093 42.059 0.057 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502