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 3fg8_1_A DATA FIRST_RESID 119 DATA SEQUENCE GRENLYFQGG LGFXALDEDL RIIYVNSGCL RHVRRSRDEL LGRVVTEVLP DATA SEQUENCE ETQGSYFDAL CRKVLATGRE QQTRVDSLYS PGXTIEVTAA ADSGALVVHF DATA SEQUENCE RDVTAE 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.993 174.900 0.156 0.000 0.946 119 G CA 0.000 45.178 45.100 0.130 0.000 0.502 120 R N 1.066 121.679 120.500 0.188 0.000 3.026 120 R HA 0.279 4.619 4.340 0.000 0.000 0.317 120 R C -0.097 176.335 176.300 0.219 0.000 1.278 120 R CA -0.504 55.707 56.100 0.186 0.000 1.407 120 R CB 0.710 31.098 30.300 0.147 0.000 1.368 120 R HN 0.499 nan 8.270 nan 0.000 0.612 121 E N 1.843 122.127 120.200 0.141 0.000 2.415 121 E HA 0.023 4.373 4.350 0.000 0.000 0.262 121 E C 0.509 177.133 176.600 0.041 0.000 1.038 121 E CA 0.329 56.735 56.400 0.010 0.000 0.921 121 E CB 0.513 30.100 29.700 -0.189 0.000 0.950 121 E HN 0.386 nan 8.360 nan 0.000 0.438 122 N N 0.679 119.379 118.700 0.000 0.000 3.157 122 N HA 0.171 4.911 4.740 0.000 0.000 0.291 122 N C 0.007 175.192 175.510 -0.542 0.000 1.515 122 N CA -0.757 52.288 53.050 -0.007 0.000 0.807 122 N CB 0.148 38.687 38.487 0.087 0.000 1.672 122 N HN 0.362 nan 8.380 nan 0.000 0.592 123 L N -1.192 119.800 121.223 -0.385 0.000 2.127 123 L HA -0.137 4.203 4.340 0.000 0.000 0.211 123 L C 1.630 178.229 176.870 -0.451 0.000 1.089 123 L CA 1.546 56.036 54.840 -0.584 0.000 0.757 123 L CB -0.378 41.495 42.059 -0.309 0.000 0.899 123 L HN 0.564 nan 8.230 nan 0.000 0.434 124 Y N -0.612 119.494 120.300 -0.323 0.000 2.230 124 Y HA -0.084 4.466 4.550 0.000 0.000 0.294 124 Y C 0.840 176.660 175.900 -0.133 0.000 1.120 124 Y CA 0.399 58.382 58.100 -0.195 0.000 1.129 124 Y CB 0.165 38.569 38.460 -0.093 0.000 1.040 124 Y HN 0.022 nan 8.280 nan 0.000 0.519 125 F N 2.402 122.232 119.950 -0.201 0.000 2.309 125 F HA 0.300 4.827 4.527 0.000 0.000 0.366 125 F C 0.756 176.398 175.800 -0.263 0.000 1.104 125 F CA -0.628 57.232 58.000 -0.233 0.000 1.179 125 F CB 0.274 39.230 39.000 -0.073 0.000 1.437 125 F HN 0.096 nan 8.300 nan 0.000 0.528 126 Q N 3.701 123.032 119.800 -0.783 0.000 2.432 126 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 126 Q C 1.653 177.296 176.000 -0.594 0.000 0.945 126 Q CA 0.485 55.867 55.803 -0.702 0.000 0.924 126 Q CB 0.196 28.602 28.738 -0.553 0.000 1.016 126 Q HN 1.017 nan 8.270 nan 0.000 0.503 127 G N 0.899 109.085 108.800 -1.023 0.000 2.321 127 G HA2 -0.285 3.675 3.960 0.000 0.000 0.287 127 G HA3 -0.285 3.675 3.960 0.000 0.000 0.287 127 G C 0.766 175.502 174.900 -0.273 0.000 1.018 127 G CA 0.492 45.183 45.100 -0.682 0.000 0.855 127 G HN 0.656 nan 8.290 nan 0.000 0.507 128 G N -2.129 106.543 108.800 -0.215 0.000 2.155 128 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 128 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 128 G C 0.442 175.275 174.900 -0.112 0.000 0.983 128 G CA 0.753 45.782 45.100 -0.120 0.000 0.676 128 G HN 1.343 nan 8.290 nan 0.000 0.528 129 L N 0.232 121.391 121.223 -0.105 0.000 2.399 129 L HA 0.678 5.018 4.340 0.000 0.000 0.265 129 L C 1.359 178.136 176.870 -0.154 0.000 1.089 129 L CA -0.598 54.130 54.840 -0.187 0.000 0.802 129 L CB 1.067 43.002 42.059 -0.207 0.000 1.180 129 L HN 0.145 nan 8.230 nan 0.000 0.454 130 G N 0.626 109.090 108.800 -0.560 0.000 2.378 130 G HA2 0.429 4.389 3.960 0.000 0.000 0.255 130 G HA3 0.429 4.389 3.960 0.000 0.000 0.255 130 G C -1.018 173.741 174.900 -0.235 0.000 1.270 130 G CA 0.014 44.876 45.100 -0.398 0.000 0.876 130 G HN 0.287 nan 8.290 nan 0.000 0.521 134 L N 2.354 123.673 121.223 0.159 0.000 2.365 134 L HA 0.557 4.897 4.340 0.000 0.000 0.273 134 L C 0.040 176.964 176.870 0.091 0.000 1.000 134 L CA -1.068 53.844 54.840 0.120 0.000 0.819 134 L CB 1.909 44.036 42.059 0.113 0.000 1.284 134 L HN 0.961 nan 8.230 nan 0.000 0.418 135 D N 1.296 121.741 120.400 0.076 0.000 2.398 135 D HA -0.021 4.619 4.640 0.000 0.000 0.264 135 D C 1.015 177.342 176.300 0.045 0.000 1.263 135 D CA -0.359 53.675 54.000 0.057 0.000 1.037 135 D CB 0.472 41.303 40.800 0.051 0.000 1.101 135 D HN 0.649 nan 8.370 nan 0.000 0.551 136 E N -0.217 120.004 120.200 0.035 0.000 2.160 136 E HA -0.238 4.112 4.350 0.000 0.000 0.195 136 E C 0.281 176.896 176.600 0.025 0.000 0.991 136 E CA 1.215 57.631 56.400 0.026 0.000 0.810 136 E CB -0.466 29.246 29.700 0.021 0.000 0.742 136 E HN 0.461 nan 8.360 nan 0.000 0.466 137 D N 1.030 121.447 120.400 0.028 0.000 2.328 137 D HA 0.159 4.799 4.640 0.000 0.000 0.226 137 D C 0.680 176.999 176.300 0.032 0.000 1.066 137 D CA 0.017 54.032 54.000 0.026 0.000 0.861 137 D CB 0.079 40.894 40.800 0.025 0.000 0.912 137 D HN 0.180 nan 8.370 nan 0.000 0.521 138 L N -0.044 121.203 121.223 0.039 0.000 4.040 138 L HA -0.305 4.035 4.340 0.000 0.000 0.410 138 L C 0.051 176.956 176.870 0.058 0.000 1.187 138 L CA 0.555 55.426 54.840 0.052 0.000 0.956 138 L CB -1.505 40.583 42.059 0.048 0.000 2.022 138 L HN 0.114 nan 8.230 nan 0.000 0.897 139 R N 0.530 121.061 120.500 0.052 0.000 2.441 139 R HA 0.514 4.854 4.340 0.000 0.000 0.284 139 R C 0.284 176.623 176.300 0.064 0.000 1.070 139 R CA -0.745 55.386 56.100 0.050 0.000 1.047 139 R CB 1.033 31.358 30.300 0.041 0.000 1.016 139 R HN 0.140 nan 8.270 nan 0.000 0.477 140 I N 4.596 125.201 120.570 0.059 0.000 2.494 140 I HA -0.046 4.124 4.170 0.000 0.000 0.289 140 I C 1.536 177.696 176.117 0.072 0.000 1.106 140 I CA 0.379 61.720 61.300 0.069 0.000 1.369 140 I CB 0.297 38.322 38.000 0.042 0.000 1.410 140 I HN 0.694 nan 8.210 nan 0.000 0.523 141 I N 4.523 125.158 120.570 0.109 0.000 4.057 141 I HA 0.272 4.442 4.170 0.000 0.000 0.334 141 I C -0.092 176.141 176.117 0.193 0.000 1.308 141 I CA -0.037 61.336 61.300 0.122 0.000 1.125 141 I CB 0.343 38.410 38.000 0.112 0.000 1.034 141 I HN 0.438 nan 8.210 nan 0.000 0.401 142 Y N 0.732 121.068 120.300 0.061 0.000 2.436 142 Y HA 0.696 5.246 4.550 0.000 0.000 0.327 142 Y C -1.987 173.961 175.900 0.080 0.000 1.138 142 Y CA -1.235 56.903 58.100 0.063 0.000 1.042 142 Y CB 1.912 40.413 38.460 0.068 0.000 1.302 142 Y HN -0.146 nan 8.280 nan 0.000 0.439 143 V N 7.396 126.820 119.914 -0.816 0.000 2.752 143 V HA 0.440 4.560 4.120 0.000 0.000 0.302 143 V C -1.626 174.081 176.094 -0.644 0.000 1.133 143 V CA -0.561 61.411 62.300 -0.546 0.000 0.919 143 V CB 1.514 33.225 31.823 -0.186 0.000 1.026 143 V HN 0.978 nan 8.190 nan 0.000 0.429 144 N N 4.552 123.015 118.700 -0.395 0.000 2.413 144 N HA 0.330 5.071 4.740 0.000 0.000 0.266 144 N C 0.850 176.312 175.510 -0.079 0.000 1.238 144 N CA 0.273 53.209 53.050 -0.190 0.000 0.972 144 N CB 1.158 39.672 38.487 0.045 0.000 1.210 144 N HN 0.429 nan 8.380 nan 0.000 0.547 145 S N -0.857 114.818 115.700 -0.042 0.000 2.382 145 S HA -0.037 4.433 4.470 0.000 0.000 0.228 145 S C 1.803 176.412 174.600 0.016 0.000 1.027 145 S CA 1.280 59.469 58.200 -0.018 0.000 0.991 145 S CB -0.990 62.202 63.200 -0.012 0.000 0.823 145 S HN 0.811 nan 8.310 nan 0.000 0.469 146 G N 0.149 108.964 108.800 0.025 0.000 2.418 146 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 146 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 146 G C 1.704 176.690 174.900 0.143 0.000 1.158 146 G CA 1.052 46.183 45.100 0.052 0.000 0.771 146 G HN 0.580 nan 8.290 nan 0.000 0.545 147 C N 0.139 119.522 119.300 0.138 0.000 2.429 147 C HA 0.099 4.559 4.460 0.000 0.000 0.277 147 C C 2.969 178.041 174.990 0.137 0.000 1.262 147 C CA 0.851 60.012 59.018 0.239 0.000 1.733 147 C CB -1.067 26.775 27.740 0.171 0.000 2.010 147 C HN 0.434 nan 8.230 nan 0.000 0.483 148 L N 0.110 121.361 121.223 0.047 0.000 2.046 148 L HA -0.115 4.225 4.340 0.000 0.000 0.208 148 L C 2.964 179.837 176.870 0.005 0.000 1.077 148 L CA 1.567 56.402 54.840 -0.008 0.000 0.747 148 L CB -0.676 41.365 42.059 -0.030 0.000 0.896 148 L HN 0.326 nan 8.230 nan 0.000 0.432 149 R N -1.179 119.350 120.500 0.048 0.000 2.096 149 R HA -0.199 4.141 4.340 0.000 0.000 0.235 149 R C 2.300 178.640 176.300 0.067 0.000 1.127 149 R CA 1.409 57.538 56.100 0.049 0.000 0.968 149 R CB -0.522 29.816 30.300 0.063 0.000 0.861 149 R HN 0.353 nan 8.270 nan 0.000 0.440 150 H N 0.705 119.800 119.070 0.041 0.000 2.319 150 H HA -0.107 4.449 4.556 0.000 0.000 0.299 150 H C 1.802 177.063 175.328 -0.111 0.000 1.092 150 H CA 2.083 58.141 56.048 0.017 0.000 1.302 150 H CB -0.023 29.801 29.762 0.103 0.000 1.373 150 H HN 0.096 nan 8.280 nan 0.000 0.497 151 V N -1.530 118.243 119.914 -0.235 0.000 3.306 151 V HA 0.128 4.248 4.120 0.000 0.000 0.264 151 V C 0.564 176.498 176.094 -0.266 0.000 1.149 151 V CA 0.786 62.800 62.300 -0.476 0.000 1.143 151 V CB -0.609 30.840 31.823 -0.624 0.000 0.767 151 V HN 0.542 nan 8.190 nan 0.000 0.476 152 R N 0.134 120.546 120.500 -0.147 0.000 3.246 152 R HA -0.099 4.241 4.340 0.000 0.000 0.260 152 R C -0.516 175.734 176.300 -0.083 0.000 1.034 152 R CA 0.438 56.486 56.100 -0.088 0.000 0.691 152 R CB -1.567 28.689 30.300 -0.073 0.000 1.186 152 R HN 0.560 nan 8.270 nan 0.000 0.416 153 R N -0.085 120.365 120.500 -0.084 0.000 2.808 153 R HA 0.478 4.818 4.340 0.000 0.000 0.272 153 R C -0.138 176.129 176.300 -0.054 0.000 0.995 153 R CA -0.992 55.064 56.100 -0.073 0.000 0.917 153 R CB 1.825 32.066 30.300 -0.098 0.000 1.217 153 R HN 0.083 nan 8.270 nan 0.000 0.471 154 S N 0.816 116.489 115.700 -0.044 0.000 2.601 154 S HA 0.249 4.719 4.470 0.000 0.000 0.271 154 S C 1.316 175.890 174.600 -0.043 0.000 1.305 154 S CA -0.625 57.552 58.200 -0.038 0.000 1.022 154 S CB 1.828 65.011 63.200 -0.028 0.000 0.940 154 S HN 0.551 nan 8.310 nan 0.000 0.525 155 R N 1.410 121.884 120.500 -0.044 0.000 2.091 155 R HA -0.172 4.168 4.340 0.000 0.000 0.238 155 R C 1.378 177.656 176.300 -0.038 0.000 1.136 155 R CA 2.193 58.263 56.100 -0.051 0.000 0.959 155 R CB -0.404 29.863 30.300 -0.055 0.000 0.856 155 R HN 0.827 nan 8.270 nan 0.000 0.437 156 D N -0.391 119.992 120.400 -0.028 0.000 2.312 156 D HA -0.146 4.494 4.640 0.000 0.000 0.211 156 D C 1.062 177.351 176.300 -0.019 0.000 0.964 156 D CA 0.995 54.984 54.000 -0.020 0.000 0.877 156 D CB -0.200 40.592 40.800 -0.014 0.000 0.924 156 D HN 0.454 nan 8.370 nan 0.000 0.515 157 E N -0.268 119.917 120.200 -0.025 0.000 2.208 157 E HA 0.029 4.379 4.350 0.000 0.000 0.193 157 E C 1.906 178.490 176.600 -0.026 0.000 0.988 157 E CA 0.523 56.908 56.400 -0.025 0.000 0.828 157 E CB 0.171 29.852 29.700 -0.032 0.000 0.763 157 E HN 0.394 nan 8.360 nan 0.000 0.478 158 L N -0.016 121.188 121.223 -0.032 0.000 2.467 158 L HA 0.138 4.478 4.340 0.000 0.000 0.213 158 L C 0.707 177.568 176.870 -0.016 0.000 1.053 158 L CA -0.362 54.460 54.840 -0.030 0.000 0.847 158 L CB 0.142 42.173 42.059 -0.047 0.000 1.075 158 L HN 0.104 nan 8.230 nan 0.000 0.479 159 L N 1.409 122.621 121.223 -0.018 0.000 2.540 159 L HA 0.181 4.521 4.340 0.000 0.000 0.276 159 L C 1.195 178.070 176.870 0.008 0.000 1.212 159 L CA 1.474 56.311 54.840 -0.005 0.000 0.893 159 L CB 0.408 42.462 42.059 -0.009 0.000 1.138 159 L HN 0.394 nan 8.230 nan 0.000 0.491 160 G N 2.794 111.606 108.800 0.020 0.000 2.184 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 160 G C 0.504 175.416 174.900 0.020 0.000 0.975 160 G CA 0.082 45.196 45.100 0.023 0.000 0.642 160 G HN 0.537 nan 8.290 nan 0.000 0.536 161 R N 0.059 120.570 120.500 0.017 0.000 2.486 161 R HA 0.549 4.889 4.340 0.000 0.000 0.286 161 R C 0.442 176.757 176.300 0.024 0.000 0.999 161 R CA -0.764 55.346 56.100 0.016 0.000 0.993 161 R CB 1.308 31.613 30.300 0.008 0.000 1.084 161 R HN 0.129 nan 8.270 nan 0.000 0.487 162 V N 2.973 122.902 119.914 0.025 0.000 2.540 162 V HA -0.078 4.042 4.120 0.000 0.000 0.297 162 V C 1.984 178.100 176.094 0.036 0.000 1.024 162 V CA 0.285 62.604 62.300 0.032 0.000 1.105 162 V CB 1.218 33.058 31.823 0.027 0.000 0.938 162 V HN 0.652 nan 8.190 nan 0.000 0.482 163 V N 5.139 125.085 119.914 0.052 0.000 2.332 163 V HA -0.226 3.894 4.120 0.000 0.000 0.248 163 V C 2.431 178.558 176.094 0.055 0.000 1.055 163 V CA 2.922 65.259 62.300 0.061 0.000 1.038 163 V CB -0.305 31.584 31.823 0.110 0.000 0.651 163 V HN 1.190 nan 8.190 nan 0.000 0.450 164 T N -3.013 111.576 114.554 0.058 0.000 3.007 164 T HA -0.132 4.218 4.350 0.000 0.000 0.270 164 T C 1.561 176.281 174.700 0.033 0.000 1.107 164 T CA 1.582 63.711 62.100 0.049 0.000 1.118 164 T CB -0.366 68.528 68.868 0.043 0.000 0.889 164 T HN 0.694 nan 8.240 nan 0.000 0.506 165 E N 0.862 121.078 120.200 0.027 0.000 2.122 165 E HA 0.002 4.352 4.350 0.000 0.000 0.190 165 E C 2.412 179.021 176.600 0.015 0.000 0.977 165 E CA 1.185 57.596 56.400 0.018 0.000 0.820 165 E CB 0.035 29.744 29.700 0.015 0.000 0.770 165 E HN 0.609 nan 8.360 nan 0.000 0.462 166 V N -1.549 118.372 119.914 0.011 0.000 3.307 166 V HA 0.145 4.266 4.120 0.000 0.000 0.253 166 V C 1.121 177.214 176.094 -0.001 0.000 1.149 166 V CA 0.389 62.689 62.300 -0.001 0.000 1.112 166 V CB -0.047 31.768 31.823 -0.013 0.000 0.777 166 V HN 0.048 nan 8.190 nan 0.000 0.464 167 L N 2.187 123.419 121.223 0.015 0.000 2.784 167 L HA 0.411 4.751 4.340 0.000 0.000 0.241 167 L C -1.651 175.269 176.870 0.083 0.000 1.352 167 L CA -1.136 53.735 54.840 0.051 0.000 0.911 167 L CB 1.370 43.427 42.059 -0.003 0.000 1.227 167 L HN 0.116 nan 8.230 nan 0.000 0.501 168 P HA -0.090 nan 4.420 nan 0.000 0.229 168 P C 0.830 178.143 177.300 0.022 0.000 1.160 168 P CA 0.852 63.974 63.100 0.037 0.000 0.777 168 P CB 0.516 32.230 31.700 0.023 0.000 0.814 169 E N 0.019 120.233 120.200 0.024 0.000 2.265 169 E HA -0.131 4.219 4.350 0.000 0.000 0.196 169 E C 2.007 178.558 176.600 -0.082 0.000 0.996 169 E CA 1.911 58.269 56.400 -0.071 0.000 0.832 169 E CB -1.241 28.328 29.700 -0.219 0.000 0.756 169 E HN 0.424 nan 8.360 nan 0.000 0.491 170 T N -1.709 112.835 114.554 -0.016 0.000 2.995 170 T HA -0.088 4.262 4.350 0.000 0.000 0.269 170 T C 0.853 175.567 174.700 0.024 0.000 1.091 170 T CA 0.103 62.196 62.100 -0.012 0.000 1.128 170 T CB -0.149 68.745 68.868 0.043 0.000 0.891 170 T HN 0.046 nan 8.240 nan 0.000 0.492 171 Q N 1.049 120.863 119.800 0.022 0.000 2.330 171 Q HA 0.401 4.741 4.340 0.000 0.000 0.279 171 Q C 1.363 177.360 176.000 -0.004 0.000 1.024 171 Q CA 0.575 56.387 55.803 0.015 0.000 0.900 171 Q CB 0.226 28.972 28.738 0.013 0.000 1.221 171 Q HN 0.595 nan 8.270 nan 0.000 0.396 172 G N 1.435 110.232 108.800 -0.005 0.000 2.175 172 G HA2 -0.335 3.626 3.960 0.000 0.000 0.265 172 G HA3 -0.335 3.626 3.960 0.000 0.000 0.265 172 G C 0.250 175.146 174.900 -0.006 0.000 0.979 172 G CA 0.524 45.620 45.100 -0.006 0.000 0.663 172 G HN 0.748 nan 8.290 nan 0.000 0.533 173 S N -0.931 114.756 115.700 -0.022 0.000 2.745 173 S HA 0.644 5.114 4.470 0.000 0.000 0.292 173 S C 1.275 175.850 174.600 -0.042 0.000 1.127 173 S CA 0.146 58.333 58.200 -0.021 0.000 1.007 173 S CB 0.815 63.968 63.200 -0.079 0.000 1.165 173 S HN 1.288 nan 8.310 nan 0.000 0.544 174 Y N -0.478 119.857 120.300 0.059 0.000 2.256 174 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 174 Y C 1.822 177.770 175.900 0.081 0.000 1.155 174 Y CA 1.100 59.232 58.100 0.054 0.000 1.203 174 Y CB -0.658 37.831 38.460 0.048 0.000 0.980 174 Y HN 0.593 nan 8.280 nan 0.000 0.530 175 F N 1.823 121.033 119.950 -1.234 0.000 2.206 175 F HA -0.072 4.456 4.527 0.000 0.000 0.298 175 F C 2.295 177.904 175.800 -0.319 0.000 1.090 175 F CA 1.660 59.152 58.000 -0.847 0.000 1.323 175 F CB -0.511 37.985 39.000 -0.840 0.000 1.028 175 F HN 0.208 nan 8.300 nan 0.000 0.492 176 D N 0.596 120.896 120.400 -0.166 0.000 2.092 176 D HA -0.218 4.423 4.640 0.000 0.000 0.193 176 D C 2.228 178.433 176.300 -0.158 0.000 0.994 176 D CA 1.669 55.597 54.000 -0.120 0.000 0.828 176 D CB -0.440 40.335 40.800 -0.041 0.000 0.963 176 D HN 0.319 nan 8.370 nan 0.000 0.450 177 A N 0.454 123.206 122.820 -0.113 0.000 1.902 177 A HA -0.137 4.183 4.320 0.000 0.000 0.217 177 A C 2.382 179.901 177.584 -0.108 0.000 1.181 177 A CA 1.470 53.463 52.037 -0.074 0.000 0.623 177 A CB -0.930 18.060 19.000 -0.016 0.000 0.818 177 A HN 0.375 nan 8.150 nan 0.000 0.443 178 L N -0.326 120.803 121.223 -0.157 0.000 2.017 178 L HA -0.196 4.144 4.340 0.000 0.000 0.208 178 L C 2.569 179.295 176.870 -0.241 0.000 1.073 178 L CA 2.268 57.007 54.840 -0.169 0.000 0.745 178 L CB -0.676 41.284 42.059 -0.165 0.000 0.894 178 L HN 0.494 nan 8.230 nan 0.000 0.432 179 C N -0.847 118.218 119.300 -0.393 0.000 2.440 179 C HA -0.101 4.359 4.460 0.000 0.000 0.278 179 C C 2.776 177.665 174.990 -0.167 0.000 1.295 179 C CA 0.550 59.377 59.018 -0.319 0.000 1.738 179 C CB -1.046 26.451 27.740 -0.406 0.000 1.987 179 C HN 0.476 nan 8.230 nan 0.000 0.492 180 R N 0.849 121.266 120.500 -0.139 0.000 2.091 180 R HA -0.159 4.181 4.340 0.000 0.000 0.238 180 R C 2.283 178.547 176.300 -0.061 0.000 1.136 180 R CA 1.352 57.404 56.100 -0.080 0.000 0.959 180 R CB -0.278 29.985 30.300 -0.062 0.000 0.856 180 R HN 0.545 nan 8.270 nan 0.000 0.437 181 K N 0.377 120.737 120.400 -0.065 0.000 2.148 181 K HA -0.076 4.244 4.320 0.000 0.000 0.204 181 K C 1.915 178.492 176.600 -0.038 0.000 1.050 181 K CA 0.880 57.141 56.287 -0.043 0.000 0.942 181 K CB 0.201 32.679 32.500 -0.036 0.000 0.724 181 K HN -0.006 nan 8.250 nan 0.000 0.446 182 V N 1.667 121.550 119.914 -0.053 0.000 2.343 182 V HA -0.247 3.873 4.120 0.000 0.000 0.247 182 V C 2.186 178.265 176.094 -0.026 0.000 1.051 182 V CA 1.523 63.801 62.300 -0.036 0.000 1.036 182 V CB -0.346 31.451 31.823 -0.044 0.000 0.654 182 V HN 0.315 nan 8.190 nan 0.000 0.451 183 L N 0.057 121.260 121.223 -0.034 0.000 2.141 183 L HA -0.092 4.248 4.340 0.000 0.000 0.209 183 L C 2.566 179.427 176.870 -0.015 0.000 1.094 183 L CA 1.443 56.270 54.840 -0.021 0.000 0.763 183 L CB -0.671 41.374 42.059 -0.024 0.000 0.908 183 L HN 0.367 nan 8.230 nan 0.000 0.437 184 A N -0.483 122.326 122.820 -0.018 0.000 2.021 184 A HA -0.076 4.244 4.320 0.000 0.000 0.216 184 A C 2.215 179.794 177.584 -0.008 0.000 1.163 184 A CA 1.541 53.570 52.037 -0.013 0.000 0.676 184 A CB -0.364 18.627 19.000 -0.015 0.000 0.818 184 A HN 0.469 nan 8.150 nan 0.000 0.453 185 T N -6.267 108.282 114.554 -0.009 0.000 2.959 185 T HA 0.407 4.757 4.350 0.000 0.000 0.254 185 T C 1.520 176.220 174.700 -0.001 0.000 1.003 185 T CA 1.142 63.239 62.100 -0.004 0.000 0.950 185 T CB 0.224 69.089 68.868 -0.005 0.000 1.090 185 T HN 1.567 nan 8.240 nan 0.000 0.503 186 G N 2.083 110.882 108.800 -0.001 0.000 2.196 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.268 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.268 186 G C 0.188 175.093 174.900 0.008 0.000 0.975 186 G CA 0.312 45.415 45.100 0.004 0.000 0.648 186 G HN 0.705 nan 8.290 nan 0.000 0.538 187 R N 0.761 121.264 120.500 0.005 0.000 2.349 187 R HA 0.436 4.776 4.340 0.000 0.000 0.299 187 R C 0.501 176.806 176.300 0.009 0.000 1.027 187 R CA -0.557 55.549 56.100 0.009 0.000 0.958 187 R CB 1.049 31.353 30.300 0.007 0.000 1.047 187 R HN 0.487 nan 8.270 nan 0.000 0.468 188 E N 2.412 122.623 120.200 0.019 0.000 2.442 188 E HA -0.103 4.247 4.350 0.000 0.000 0.262 188 E C -0.714 175.892 176.600 0.010 0.000 1.004 188 E CA 0.286 56.700 56.400 0.022 0.000 0.928 188 E CB 0.664 30.388 29.700 0.041 0.000 0.937 188 E HN 0.259 nan 8.360 nan 0.000 0.446 189 Q N 2.886 122.685 119.800 -0.002 0.000 2.375 189 Q HA 0.327 4.667 4.340 0.000 0.000 0.271 189 Q C -1.155 174.839 176.000 -0.011 0.000 1.074 189 Q CA -0.632 55.166 55.803 -0.008 0.000 0.808 189 Q CB 2.169 30.894 28.738 -0.022 0.000 1.327 189 Q HN 0.634 nan 8.270 nan 0.000 0.441 190 Q N 0.348 120.147 119.800 -0.002 0.000 2.345 190 Q HA 0.673 5.013 4.340 0.000 0.000 0.275 190 Q C -1.587 174.415 176.000 0.004 0.000 1.063 190 Q CA -0.254 55.545 55.803 -0.007 0.000 0.819 190 Q CB 2.606 31.340 28.738 -0.007 0.000 1.356 190 Q HN 0.649 nan 8.270 nan 0.000 0.418 191 T N 1.706 116.261 114.554 0.002 0.000 2.889 191 T HA 0.551 4.901 4.350 0.000 0.000 0.315 191 T C -1.686 172.980 174.700 -0.057 0.000 1.291 191 T CA -0.519 61.572 62.100 -0.015 0.000 1.028 191 T CB 1.305 70.181 68.868 0.013 0.000 1.235 191 T HN 0.571 nan 8.240 nan 0.000 0.491 192 R N 1.931 122.387 120.500 -0.074 0.000 2.338 192 R HA 0.744 5.084 4.340 0.000 0.000 0.317 192 R C -0.782 175.426 176.300 -0.154 0.000 0.968 192 R CA -0.639 55.404 56.100 -0.094 0.000 0.849 192 R CB 1.529 31.797 30.300 -0.053 0.000 1.128 192 R HN 0.562 nan 8.270 nan 0.000 0.448 193 V N -1.358 118.424 119.914 -0.220 0.000 3.188 193 V HA 0.427 4.547 4.120 0.000 0.000 0.305 193 V C -1.083 174.882 176.094 -0.214 0.000 1.232 193 V CA -1.383 60.739 62.300 -0.297 0.000 1.043 193 V CB 2.296 33.709 31.823 -0.684 0.000 1.068 193 V HN 0.501 nan 8.190 nan 0.000 0.439 194 D N 1.986 122.287 120.400 -0.164 0.000 2.424 194 D HA 0.312 4.952 4.640 0.000 0.000 0.244 194 D C 0.422 176.661 176.300 -0.102 0.000 1.134 194 D CA 0.582 54.523 54.000 -0.099 0.000 0.881 194 D CB 1.412 42.173 40.800 -0.064 0.000 1.191 194 D HN 0.844 nan 8.370 nan 0.000 0.445 195 S N 1.715 117.388 115.700 -0.045 0.000 2.549 195 S HA 0.063 4.533 4.470 0.000 0.000 0.283 195 S C 1.579 176.170 174.600 -0.016 0.000 1.320 195 S CA -0.617 57.586 58.200 0.005 0.000 1.058 195 S CB 0.279 63.524 63.200 0.075 0.000 0.882 195 S HN 0.396 nan 8.310 nan 0.000 0.498 196 L N 4.253 125.467 121.223 -0.016 0.000 2.056 196 L HA -0.068 4.272 4.340 0.000 0.000 0.207 196 L C 1.458 178.075 176.870 -0.422 0.000 1.078 196 L CA 1.413 56.110 54.840 -0.239 0.000 0.749 196 L CB -0.454 41.375 42.059 -0.384 0.000 0.901 196 L HN 0.771 nan 8.230 nan 0.000 0.433 197 Y N -1.948 118.273 120.300 -0.132 0.000 2.517 197 Y HA 0.081 4.631 4.550 0.000 0.000 0.281 197 Y C 1.481 177.209 175.900 -0.286 0.000 1.125 197 Y CA 0.191 58.126 58.100 -0.275 0.000 1.283 197 Y CB 0.447 38.619 38.460 -0.481 0.000 1.042 197 Y HN -0.050 nan 8.280 nan 0.000 0.547 198 S N 0.724 116.375 115.700 -0.082 0.000 2.235 198 S HA 0.357 4.827 4.470 0.000 0.000 0.152 198 S C -2.872 171.723 174.600 -0.008 0.000 1.649 198 S CA -1.481 56.697 58.200 -0.037 0.000 1.277 198 S CB -0.193 63.020 63.200 0.021 0.000 1.299 198 S HN -0.154 nan 8.310 nan 0.000 0.388 199 P HA 0.412 nan 4.420 nan 0.000 0.262 199 P C 0.566 177.859 177.300 -0.013 0.000 1.182 199 P CA 1.147 64.229 63.100 -0.030 0.000 0.761 199 P CB 0.345 32.020 31.700 -0.042 0.000 0.795 203 I N -0.809 119.753 120.570 -0.013 0.000 2.785 203 I HA 0.908 5.078 4.170 0.000 0.000 0.302 203 I C -0.508 175.603 176.117 -0.010 0.000 1.069 203 I CA -1.124 60.189 61.300 0.022 0.000 1.045 203 I CB 2.451 40.481 38.000 0.050 0.000 1.236 203 I HN 0.716 nan 8.210 nan 0.000 0.429 204 E N 3.676 123.890 120.200 0.023 0.000 2.151 204 E HA 0.599 4.949 4.350 0.000 0.000 0.275 204 E C -1.724 174.886 176.600 0.016 0.000 0.936 204 E CA -0.714 55.686 56.400 -0.000 0.000 0.777 204 E CB 2.011 31.713 29.700 0.003 0.000 1.108 204 E HN 0.585 nan 8.360 nan 0.000 0.401 205 V N 3.878 123.798 119.914 0.009 0.000 2.495 205 V HA 0.435 4.555 4.120 0.000 0.000 0.298 205 V C -0.316 175.743 176.094 -0.057 0.000 1.031 205 V CA -0.624 61.706 62.300 0.051 0.000 0.871 205 V CB 2.042 34.016 31.823 0.251 0.000 0.988 205 V HN 0.777 nan 8.190 nan 0.000 0.432 206 T N 3.561 117.967 114.554 -0.246 0.000 2.861 206 T HA 0.798 5.148 4.350 0.000 0.000 0.287 206 T C -0.411 174.177 174.700 -0.187 0.000 1.003 206 T CA -0.416 61.508 62.100 -0.294 0.000 0.977 206 T CB 1.776 70.286 68.868 -0.598 0.000 0.996 206 T HN 0.972 nan 8.240 nan 0.000 0.448 207 A N 1.860 124.636 122.820 -0.074 0.000 2.374 207 A HA 0.978 5.298 4.320 0.000 0.000 0.305 207 A C -0.732 176.858 177.584 0.008 0.000 1.053 207 A CA -0.752 51.268 52.037 -0.029 0.000 0.726 207 A CB 1.302 20.245 19.000 -0.095 0.000 1.229 207 A HN 1.229 nan 8.150 nan 0.000 0.431 208 A N 0.757 123.609 122.820 0.054 0.000 2.606 208 A HA 0.883 5.203 4.320 0.000 0.000 0.293 208 A C -0.226 177.399 177.584 0.069 0.000 1.082 208 A CA -0.014 52.061 52.037 0.064 0.000 0.685 208 A CB 0.883 19.943 19.000 0.100 0.000 1.284 208 A HN 2.438 nan 8.150 nan 0.000 0.408 209 A N 0.531 123.383 122.820 0.053 0.000 2.354 209 A HA 0.639 4.959 4.320 0.000 0.000 0.269 209 A C -0.671 176.948 177.584 0.059 0.000 1.109 209 A CA 0.029 52.096 52.037 0.049 0.000 0.800 209 A CB 0.340 19.359 19.000 0.032 0.000 1.045 209 A HN 0.790 nan 8.150 nan 0.000 0.489 210 D N 0.591 121.027 120.400 0.059 0.000 2.616 210 D HA 0.338 4.978 4.640 0.000 0.000 0.238 210 D C 0.004 176.324 176.300 0.034 0.000 1.354 210 D CA 0.886 54.916 54.000 0.050 0.000 0.970 210 D CB 1.043 41.884 40.800 0.067 0.000 1.369 210 D HN 1.087 nan 8.370 nan 0.000 0.585 211 S N 3.096 118.809 115.700 0.021 0.000 3.682 211 S HA -0.142 4.328 4.470 0.000 0.000 0.354 211 S C 1.328 175.939 174.600 0.018 0.000 1.034 211 S CA 2.154 60.362 58.200 0.013 0.000 1.084 211 S CB -1.839 61.363 63.200 0.004 0.000 0.903 211 S HN 1.900 nan 8.310 nan 0.000 0.470 212 G N -0.845 107.968 108.800 0.022 0.000 2.234 212 G HA2 0.033 3.993 3.960 0.000 0.000 0.260 212 G HA3 0.033 3.993 3.960 0.000 0.000 0.260 212 G C 0.567 175.486 174.900 0.032 0.000 0.987 212 G CA 0.923 46.037 45.100 0.023 0.000 0.625 212 G HN 2.203 nan 8.290 nan 0.000 0.532 213 A N -0.236 122.608 122.820 0.040 0.000 2.279 213 A HA 0.812 5.132 4.320 0.000 0.000 0.303 213 A C -0.154 177.469 177.584 0.065 0.000 1.108 213 A CA -0.238 51.833 52.037 0.057 0.000 0.830 213 A CB 1.275 20.316 19.000 0.069 0.000 1.106 213 A HN 1.371 nan 8.150 nan 0.000 0.493 214 L N 2.603 123.871 121.223 0.075 0.000 2.262 214 L HA 0.570 4.910 4.340 0.000 0.000 0.288 214 L C -0.772 176.172 176.870 0.123 0.000 1.035 214 L CA -0.129 54.756 54.840 0.075 0.000 0.820 214 L CB 0.875 42.962 42.059 0.047 0.000 1.204 214 L HN 0.338 nan 8.230 nan 0.000 0.424 215 V N 6.111 126.112 119.914 0.146 0.000 2.398 215 V HA 0.636 4.756 4.120 0.000 0.000 0.286 215 V C -0.225 176.002 176.094 0.222 0.000 1.026 215 V CA -0.587 61.850 62.300 0.229 0.000 0.868 215 V CB 1.753 33.737 31.823 0.268 0.000 0.982 215 V HN 0.631 nan 8.190 nan 0.000 0.443 216 V N 2.809 122.865 119.914 0.237 0.000 2.680 216 V HA 0.802 4.922 4.120 0.000 0.000 0.309 216 V C -0.667 175.436 176.094 0.016 0.000 1.052 216 V CA -0.414 61.980 62.300 0.157 0.000 0.908 216 V CB 1.886 33.889 31.823 0.301 0.000 1.001 216 V HN 1.052 nan 8.190 nan 0.000 0.431 217 H N 2.642 121.557 119.070 -0.258 0.000 2.985 217 H HA 0.806 5.362 4.556 0.000 0.000 0.360 217 H C -1.677 173.546 175.328 -0.174 0.000 1.221 217 H CA -0.916 54.766 56.048 -0.610 0.000 1.121 217 H CB 2.234 30.977 29.762 -1.697 0.000 1.854 217 H HN 0.884 nan 8.280 nan 0.000 0.551 218 F N -0.424 119.400 119.950 -0.211 0.000 2.626 218 F HA 0.736 5.263 4.527 0.000 0.000 0.311 218 F C -1.042 174.697 175.800 -0.101 0.000 1.088 218 F CA -1.197 56.704 58.000 -0.166 0.000 0.949 218 F CB 2.204 41.102 39.000 -0.170 0.000 1.322 218 F HN 0.677 nan 8.300 nan 0.000 0.461 219 R N 1.690 122.211 120.500 0.037 0.000 2.575 219 R HA 0.271 4.612 4.340 0.000 0.000 0.293 219 R C -1.661 174.689 176.300 0.084 0.000 0.983 219 R CA -0.661 55.432 56.100 -0.011 0.000 0.887 219 R CB 1.450 31.752 30.300 0.003 0.000 1.184 219 R HN 0.857 nan 8.270 nan 0.000 0.445 220 D N 3.985 124.434 120.400 0.082 0.000 2.382 220 D HA 0.019 4.659 4.640 0.000 0.000 0.259 220 D C 0.531 176.861 176.300 0.051 0.000 1.224 220 D CA 0.045 54.099 54.000 0.089 0.000 0.894 220 D CB 1.378 42.235 40.800 0.095 0.000 1.127 220 D HN 0.362 nan 8.370 nan 0.000 0.487 221 V N 1.368 121.307 119.914 0.042 0.000 3.121 221 V HA 0.160 4.280 4.120 0.000 0.000 0.344 221 V C 1.465 177.571 176.094 0.021 0.000 1.390 221 V CA -0.206 62.110 62.300 0.026 0.000 1.177 221 V CB -0.138 31.695 31.823 0.018 0.000 1.163 221 V HN 0.407 nan 8.190 nan 0.000 0.484 222 T N 1.587 116.157 114.554 0.026 0.000 2.788 222 T HA 0.012 4.362 4.350 0.000 0.000 0.268 222 T C 1.325 176.035 174.700 0.016 0.000 1.044 222 T CA 1.871 63.983 62.100 0.020 0.000 1.139 222 T CB -0.151 68.733 68.868 0.027 0.000 0.867 222 T HN 0.848 nan 8.240 nan 0.000 0.454 223 A N 1.911 124.742 122.820 0.018 0.000 3.126 223 A HA 0.456 4.776 4.320 0.000 0.000 0.268 223 A C 0.279 177.871 177.584 0.014 0.000 1.605 223 A CA -0.321 51.725 52.037 0.015 0.000 1.305 223 A CB -0.154 18.856 19.000 0.016 0.000 1.160 223 A HN 0.420 nan 8.150 nan 0.000 0.609 224 E N 0.000 120.207 120.200 0.011 0.000 2.725 224 E HA 0.000 4.350 4.350 0.000 0.000 0.291 224 E CA 0.000 56.406 56.400 0.010 0.000 0.976 224 E CB 0.000 29.707 29.700 0.011 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440