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 3ciq_1_G DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRD 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.320 176.300 0.033 0.000 1.140 0 M CA 0.000 55.358 55.300 0.096 0.000 0.988 0 M CB 0.000 32.631 32.600 0.052 0.000 1.302 1 I N 1.084 121.598 120.570 -0.093 0.000 2.693 1 I HA 0.690 4.860 4.170 -0.000 0.000 0.303 1 I C -0.707 175.221 176.117 -0.315 0.000 1.025 1 I CA -0.502 60.686 61.300 -0.186 0.000 1.086 1 I CB 2.074 39.918 38.000 -0.259 0.000 1.268 1 I HN 0.233 nan 8.210 nan 0.000 0.440 2 Q N 3.805 123.524 119.800 -0.136 0.000 2.359 2 Q HA 0.720 5.060 4.340 -0.000 0.000 0.274 2 Q C -1.447 174.599 176.000 0.077 0.000 1.074 2 Q CA -1.069 54.740 55.803 0.009 0.000 0.810 2 Q CB 2.826 31.732 28.738 0.281 0.000 1.342 2 Q HN 0.747 nan 8.270 nan 0.000 0.427 3 R N -0.004 120.631 120.500 0.225 0.000 2.922 3 R HA 0.522 4.862 4.340 -0.000 0.000 0.256 3 R C -0.767 175.643 176.300 0.184 0.000 1.138 3 R CA -0.981 55.239 56.100 0.199 0.000 0.995 3 R CB 2.087 32.524 30.300 0.228 0.000 1.226 3 R HN 0.706 nan 8.270 nan 0.000 0.481 4 T N 3.057 117.684 114.554 0.121 0.000 2.814 4 T HA 0.217 4.567 4.350 -0.000 0.000 0.297 4 T C -2.026 172.688 174.700 0.023 0.000 0.956 4 T CA -1.426 60.721 62.100 0.078 0.000 1.123 4 T CB 0.427 69.336 68.868 0.068 0.000 0.902 4 T HN 0.228 nan 8.240 nan 0.000 0.528 5 P HA 0.181 nan 4.420 nan 0.000 0.267 5 P C -0.764 176.504 177.300 -0.053 0.000 1.200 5 P CA -0.102 62.934 63.100 -0.107 0.000 0.772 5 P CB 0.525 32.146 31.700 -0.131 0.000 0.855 6 K N 2.502 122.858 120.400 -0.073 0.000 2.159 6 K HA 0.566 4.886 4.320 -0.000 0.000 0.266 6 K C -0.131 176.492 176.600 0.038 0.000 0.975 6 K CA -0.642 55.641 56.287 -0.006 0.000 0.865 6 K CB 1.050 33.548 32.500 -0.003 0.000 1.087 6 K HN 0.410 nan 8.250 nan 0.000 0.446 7 I N 2.918 123.533 120.570 0.075 0.000 2.436 7 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 7 I C -0.578 175.634 176.117 0.158 0.000 1.010 7 I CA -0.887 60.480 61.300 0.112 0.000 1.098 7 I CB 1.803 39.850 38.000 0.078 0.000 1.266 7 I HN 0.305 nan 8.210 nan 0.000 0.434 8 Q N 6.168 126.108 119.800 0.234 0.000 2.322 8 Q HA 0.552 4.891 4.340 -0.000 0.000 0.265 8 Q C -0.985 175.165 176.000 0.249 0.000 0.985 8 Q CA -0.737 55.233 55.803 0.277 0.000 0.849 8 Q CB 2.854 31.810 28.738 0.363 0.000 1.274 8 Q HN 0.380 nan 8.270 nan 0.000 0.449 9 V N 4.639 124.706 119.914 0.255 0.000 2.378 9 V HA 0.566 4.686 4.120 -0.000 0.000 0.288 9 V C -0.923 175.388 176.094 0.361 0.000 1.016 9 V CA -0.805 61.606 62.300 0.185 0.000 0.840 9 V CB 0.123 32.068 31.823 0.203 0.000 0.994 9 V HN 0.731 nan 8.190 nan 0.000 0.431 10 Y N 1.873 122.267 120.300 0.156 0.000 2.638 10 Y HA 0.815 5.365 4.550 -0.000 0.000 0.335 10 Y C -0.099 175.817 175.900 0.028 0.000 1.155 10 Y CA -1.253 56.974 58.100 0.212 0.000 1.046 10 Y CB 1.275 39.833 38.460 0.163 0.000 1.303 10 Y HN 0.511 nan 8.280 nan 0.000 0.460 11 S N 0.873 116.756 115.700 0.306 0.000 2.585 11 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 11 S C 0.851 175.598 174.600 0.244 0.000 1.241 11 S CA -0.543 57.751 58.200 0.156 0.000 1.041 11 S CB 1.996 65.369 63.200 0.290 0.000 0.987 11 S HN 0.958 nan 8.310 nan 0.000 0.512 12 R N 1.291 121.874 120.500 0.138 0.000 2.094 12 R HA 0.010 4.350 4.340 -0.000 0.000 0.239 12 R C -0.477 175.657 176.300 -0.277 0.000 1.137 12 R CA 1.596 57.649 56.100 -0.078 0.000 0.943 12 R CB -0.488 29.761 30.300 -0.086 0.000 0.850 12 R HN 0.704 nan 8.270 nan 0.000 0.433 13 F N 0.123 120.176 119.950 0.172 0.000 2.556 13 F HA 0.471 4.998 4.527 -0.001 0.000 0.327 13 F C -1.815 174.087 175.800 0.170 0.000 1.059 13 F CA -3.027 55.055 58.000 0.136 0.000 0.953 13 F CB 1.396 40.454 39.000 0.097 0.000 1.227 13 F HN -0.034 nan 8.300 nan 0.000 0.478 14 P HA 0.031 nan 4.420 nan 0.000 0.264 14 P C -0.886 176.577 177.300 0.270 0.000 1.183 14 P CA -0.100 63.162 63.100 0.270 0.000 0.763 14 P CB 0.346 32.159 31.700 0.189 0.000 0.807 15 A N 3.903 126.914 122.820 0.317 0.000 2.491 15 A HA 0.127 4.446 4.320 -0.000 0.000 0.261 15 A C 0.443 178.134 177.584 0.178 0.000 1.101 15 A CA 0.278 52.510 52.037 0.325 0.000 0.772 15 A CB -0.360 18.950 19.000 0.517 0.000 1.043 15 A HN 0.441 nan 8.150 nan 0.000 0.501 16 E N 2.576 122.842 120.200 0.109 0.000 2.216 16 E HA 0.162 4.512 4.350 -0.000 0.000 0.260 16 E C -0.853 175.763 176.600 0.027 0.000 0.880 16 E CA -0.775 55.657 56.400 0.054 0.000 0.765 16 E CB 1.187 30.899 29.700 0.021 0.000 1.174 16 E HN 0.694 nan 8.360 nan 0.000 0.417 17 N N 0.967 119.692 118.700 0.042 0.000 2.412 17 N HA 0.022 4.762 4.740 -0.000 0.000 0.258 17 N C 1.215 176.727 175.510 0.002 0.000 1.236 17 N CA 1.452 54.524 53.050 0.036 0.000 0.882 17 N CB 0.902 39.418 38.487 0.048 0.000 1.066 17 N HN 0.861 nan 8.380 nan 0.000 0.465 18 G N 2.034 110.827 108.800 -0.013 0.000 2.336 18 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.233 18 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.233 18 G C 0.052 174.915 174.900 -0.060 0.000 1.053 18 G CA -0.046 45.038 45.100 -0.027 0.000 0.625 18 G HN 0.543 nan 8.290 nan 0.000 0.511 19 K N 1.482 121.837 120.400 -0.075 0.000 2.205 19 K HA 0.516 4.835 4.320 -0.000 0.000 0.279 19 K C 0.490 176.993 176.600 -0.162 0.000 1.027 19 K CA 0.095 56.323 56.287 -0.099 0.000 0.932 19 K CB 1.538 33.988 32.500 -0.085 0.000 1.032 19 K HN 0.196 nan 8.250 nan 0.000 0.466 20 S N 2.285 117.893 115.700 -0.153 0.000 2.563 20 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 20 S C -0.101 174.391 174.600 -0.180 0.000 1.331 20 S CA -0.012 58.070 58.200 -0.196 0.000 1.047 20 S CB 0.166 63.291 63.200 -0.126 0.000 0.859 20 S HN 0.667 nan 8.310 nan 0.000 0.514 21 N N 1.084 119.622 118.700 -0.270 0.000 3.277 21 N HA 0.482 5.221 4.740 -0.000 0.000 0.278 21 N C -2.102 173.413 175.510 0.009 0.000 1.544 21 N CA -0.513 52.508 53.050 -0.050 0.000 0.869 21 N CB 0.748 39.106 38.487 -0.214 0.000 1.584 21 N HN 0.490 nan 8.380 nan 0.000 0.564 22 F N 0.623 120.722 119.950 0.248 0.000 2.551 22 F HA 0.557 5.084 4.527 -0.000 0.000 0.316 22 F C -0.169 175.738 175.800 0.178 0.000 1.089 22 F CA -0.747 57.410 58.000 0.262 0.000 0.915 22 F CB 1.638 40.709 39.000 0.119 0.000 1.186 22 F HN 0.220 nan 8.300 nan 0.000 0.456 23 L N 4.280 125.511 121.223 0.012 0.000 2.296 23 L HA 0.527 4.866 4.340 -0.000 0.000 0.286 23 L C -0.901 175.831 176.870 -0.230 0.000 1.023 23 L CA -0.295 54.264 54.840 -0.469 0.000 0.812 23 L CB 0.643 41.972 42.059 -1.216 0.000 1.223 23 L HN 0.444 nan 8.230 nan 0.000 0.421 24 N N 3.584 122.085 118.700 -0.331 0.000 2.399 24 N HA 0.383 5.123 4.740 -0.000 0.000 0.295 24 N C -1.357 173.979 175.510 -0.291 0.000 1.048 24 N CA -0.286 52.573 53.050 -0.318 0.000 0.886 24 N CB 1.876 39.944 38.487 -0.698 0.000 1.185 24 N HN 0.603 nan 8.380 nan 0.000 0.487 25 c N 3.919 122.486 118.600 -0.055 0.000 2.356 25 c HA 0.388 4.958 4.570 -0.000 0.000 0.324 25 c C -0.833 173.361 174.090 0.174 0.000 1.167 25 c CA -0.815 55.537 56.329 0.038 0.000 1.420 25 c CB -1.282 41.259 42.510 0.052 0.000 2.036 25 c HN 0.707 nan 8.230 nan 0.000 0.435 26 Y N 5.731 126.069 120.300 0.063 0.000 2.341 26 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 26 Y C -0.403 175.580 175.900 0.138 0.000 0.997 26 Y CA -0.124 58.062 58.100 0.143 0.000 1.149 26 Y CB 0.980 39.545 38.460 0.174 0.000 1.171 26 Y HN 0.527 nan 8.280 nan 0.000 0.494 27 V N 5.849 125.668 119.914 -0.159 0.000 2.495 27 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 27 V C -0.724 175.203 176.094 -0.278 0.000 1.031 27 V CA -0.632 61.619 62.300 -0.082 0.000 0.871 27 V CB 1.507 33.382 31.823 0.088 0.000 0.988 27 V HN 0.819 nan 8.190 nan 0.000 0.432 28 S N 2.517 118.038 115.700 -0.299 0.000 2.541 28 S HA 1.009 5.479 4.470 -0.000 0.000 0.280 28 S C -0.290 173.848 174.600 -0.771 0.000 1.112 28 S CA 0.001 57.867 58.200 -0.557 0.000 0.925 28 S CB 2.279 65.335 63.200 -0.240 0.000 1.067 28 S HN 1.508 nan 8.310 nan 0.000 0.479 29 G N 0.937 108.900 108.800 -1.395 0.000 2.435 29 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 29 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 29 G C -2.082 172.231 174.900 -0.979 0.000 1.240 29 G CA -0.805 43.697 45.100 -0.997 0.000 0.872 29 G HN 0.607 nan 8.290 nan 0.000 0.480 30 F N 0.678 120.593 119.950 -0.057 0.000 2.522 30 F HA 0.591 5.118 4.527 -0.000 0.000 0.324 30 F C 0.240 176.240 175.800 0.332 0.000 1.077 30 F CA -0.475 57.556 58.000 0.051 0.000 0.944 30 F CB 1.552 40.438 39.000 -0.190 0.000 1.175 30 F HN 0.499 nan 8.300 nan 0.000 0.468 31 H N 0.880 120.365 119.070 0.693 0.000 2.939 31 H HA -0.087 4.468 4.556 -0.000 0.000 0.313 31 H C -2.307 173.184 175.328 0.271 0.000 0.949 31 H CA -0.182 56.097 56.048 0.386 0.000 1.000 31 H CB -0.958 28.957 29.762 0.256 0.000 1.600 31 H HN 0.392 nan 8.280 nan 0.000 0.344 32 P HA -0.053 nan 4.420 nan 0.000 0.258 32 P C 0.155 177.316 177.300 -0.232 0.000 1.403 32 P CA 0.172 62.905 63.100 -0.610 0.000 0.826 32 P CB -0.268 30.799 31.700 -1.055 0.000 1.414 33 S N 0.248 115.887 115.700 -0.101 0.000 3.211 33 S HA -0.123 4.347 4.470 -0.000 0.000 0.375 33 S C 0.107 174.616 174.600 -0.152 0.000 0.945 33 S CA 0.175 58.274 58.200 -0.168 0.000 1.951 33 S CB -1.591 61.503 63.200 -0.176 0.000 1.183 33 S HN 0.143 nan 8.310 nan 0.000 0.649 34 D N -0.361 119.949 120.400 -0.150 0.000 2.751 34 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 34 D C 0.019 176.272 176.300 -0.079 0.000 1.149 34 D CA 0.930 54.862 54.000 -0.113 0.000 0.682 34 D CB -1.551 39.185 40.800 -0.106 0.000 1.068 34 D HN 0.875 nan 8.370 nan 0.000 0.429 35 I N 0.467 121.001 120.570 -0.060 0.000 2.752 35 I HA -0.085 4.084 4.170 -0.000 0.000 0.289 35 I C 0.585 176.686 176.117 -0.027 0.000 1.197 35 I CA 0.594 61.904 61.300 0.017 0.000 1.432 35 I CB 0.375 38.405 38.000 0.049 0.000 1.359 35 I HN -0.008 nan 8.210 nan 0.000 0.571 36 E N 6.409 126.591 120.200 -0.029 0.000 2.134 36 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 36 E C -1.276 175.230 176.600 -0.157 0.000 0.959 36 E CA -0.598 55.751 56.400 -0.084 0.000 0.783 36 E CB 1.777 31.440 29.700 -0.061 0.000 1.095 36 E HN 0.380 nan 8.360 nan 0.000 0.399 37 V N 4.302 124.014 119.914 -0.337 0.000 2.487 37 V HA 0.340 4.459 4.120 -0.000 0.000 0.298 37 V C -0.415 175.369 176.094 -0.518 0.000 1.028 37 V CA -0.852 61.122 62.300 -0.543 0.000 0.860 37 V CB 1.954 33.144 31.823 -1.054 0.000 0.991 37 V HN 0.631 nan 8.190 nan 0.000 0.427 38 D N 3.780 123.999 120.400 -0.301 0.000 2.575 38 D HA 0.596 5.236 4.640 -0.000 0.000 0.236 38 D C -0.845 175.378 176.300 -0.129 0.000 1.075 38 D CA -0.357 53.534 54.000 -0.182 0.000 0.860 38 D CB 3.040 43.779 40.800 -0.102 0.000 1.475 38 D HN 0.295 nan 8.370 nan 0.000 0.474 39 L N 1.611 122.788 121.223 -0.076 0.000 2.295 39 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 39 L C -0.370 176.499 176.870 -0.003 0.000 1.035 39 L CA -0.712 54.107 54.840 -0.036 0.000 0.806 39 L CB 1.179 43.214 42.059 -0.041 0.000 1.214 39 L HN 0.111 nan 8.230 nan 0.000 0.426 40 L N 3.838 125.074 121.223 0.020 0.000 2.329 40 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 40 L C -0.236 176.634 176.870 -0.001 0.000 1.014 40 L CA -0.543 54.303 54.840 0.009 0.000 0.814 40 L CB 1.814 43.870 42.059 -0.004 0.000 1.257 40 L HN 0.500 nan 8.230 nan 0.000 0.424 41 K N 3.858 124.220 120.400 -0.064 0.000 2.449 41 K HA 0.266 4.586 4.320 -0.000 0.000 0.257 41 K C -0.549 175.932 176.600 -0.199 0.000 0.989 41 K CA -0.462 55.671 56.287 -0.256 0.000 0.916 41 K CB 0.510 32.928 32.500 -0.138 0.000 1.136 41 K HN 0.668 nan 8.250 nan 0.000 0.439 42 N N 3.207 121.769 118.700 -0.230 0.000 2.725 42 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 42 N C 0.267 175.735 175.510 -0.070 0.000 1.031 42 N CA 1.352 54.326 53.050 -0.126 0.000 0.720 42 N CB -1.498 36.924 38.487 -0.107 0.000 0.930 42 N HN 1.093 nan 8.380 nan 0.000 0.543 43 G N -0.787 107.979 108.800 -0.056 0.000 2.246 43 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.273 43 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.273 43 G C -0.275 174.608 174.900 -0.028 0.000 1.055 43 G CA 0.831 45.912 45.100 -0.031 0.000 0.851 43 G HN 0.684 nan 8.290 nan 0.000 0.500 44 E N -0.916 119.264 120.200 -0.033 0.000 2.263 44 E HA 0.502 4.852 4.350 -0.000 0.000 0.268 44 E C 0.290 176.880 176.600 -0.016 0.000 0.884 44 E CA -0.951 55.435 56.400 -0.023 0.000 0.766 44 E CB 0.810 30.496 29.700 -0.023 0.000 1.196 44 E HN 0.327 nan 8.360 nan 0.000 0.416 45 R N 5.067 125.560 120.500 -0.012 0.000 2.404 45 R HA 0.153 4.492 4.340 -0.000 0.000 0.315 45 R C -0.350 175.950 176.300 0.001 0.000 1.032 45 R CA -0.113 55.981 56.100 -0.010 0.000 0.992 45 R CB 0.048 30.339 30.300 -0.015 0.000 0.959 45 R HN 0.583 nan 8.270 nan 0.000 0.428 46 I N 4.426 125.001 120.570 0.009 0.000 2.533 46 I HA -0.083 4.086 4.170 -0.000 0.000 0.284 46 I C 1.587 177.714 176.117 0.016 0.000 1.109 46 I CA 0.280 61.593 61.300 0.023 0.000 1.412 46 I CB 1.099 39.122 38.000 0.039 0.000 1.396 46 I HN 0.770 nan 8.210 nan 0.000 0.543 47 E N 5.650 125.861 120.200 0.018 0.000 2.016 47 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 47 E C 0.530 177.141 176.600 0.019 0.000 0.985 47 E CA 0.891 57.301 56.400 0.016 0.000 0.802 47 E CB 0.277 29.985 29.700 0.015 0.000 0.762 47 E HN 0.442 nan 8.360 nan 0.000 0.448 48 K N 1.912 122.322 120.400 0.018 0.000 2.278 48 K HA 0.093 4.412 4.320 -0.000 0.000 0.237 48 K C -0.623 175.980 176.600 0.004 0.000 1.229 48 K CA -0.298 55.997 56.287 0.013 0.000 1.155 48 K CB 0.458 32.966 32.500 0.013 0.000 1.590 48 K HN 0.056 nan 8.250 nan 0.000 0.290 49 V N -1.270 118.651 119.914 0.012 0.000 2.630 49 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 49 V C -0.078 175.986 176.094 -0.050 0.000 1.046 49 V CA -0.908 61.393 62.300 0.002 0.000 0.934 49 V CB 1.859 33.729 31.823 0.078 0.000 1.003 49 V HN 0.353 nan 8.190 nan 0.000 0.451 50 E N 2.597 122.637 120.200 -0.266 0.000 2.320 50 E HA 0.579 4.928 4.350 -0.000 0.000 0.264 50 E C -1.375 174.831 176.600 -0.657 0.000 0.923 50 E CA -0.729 55.372 56.400 -0.498 0.000 0.796 50 E CB 2.392 31.635 29.700 -0.762 0.000 1.262 50 E HN 1.047 nan 8.360 nan 0.000 0.428 51 H N -1.574 117.128 119.070 -0.613 0.000 2.961 51 H HA 0.371 4.927 4.556 -0.000 0.000 0.371 51 H C -0.564 174.645 175.328 -0.198 0.000 1.190 51 H CA -0.876 54.809 56.048 -0.605 0.000 1.138 51 H CB 1.206 30.272 29.762 -1.160 0.000 1.816 51 H HN 0.532 nan 8.280 nan 0.000 0.551 52 S N 1.636 117.343 115.700 0.011 0.000 2.617 52 S HA 0.046 4.516 4.470 -0.000 0.000 0.259 52 S C -0.004 174.603 174.600 0.011 0.000 1.301 52 S CA -0.579 57.638 58.200 0.029 0.000 0.984 52 S CB 0.476 63.731 63.200 0.091 0.000 0.954 52 S HN 0.627 nan 8.310 nan 0.000 0.572 53 D N 0.198 120.602 120.400 0.005 0.000 2.378 53 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 53 D C -0.127 176.184 176.300 0.019 0.000 1.180 53 D CA -0.118 53.900 54.000 0.030 0.000 0.895 53 D CB 0.263 41.071 40.800 0.012 0.000 1.192 53 D HN 0.503 nan 8.370 nan 0.000 0.438 54 L N 0.984 122.230 121.223 0.039 0.000 2.290 54 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 54 L C -0.328 176.537 176.870 -0.007 0.000 1.078 54 L CA 0.103 54.952 54.840 0.015 0.000 0.815 54 L CB 0.822 42.913 42.059 0.053 0.000 1.162 54 L HN 0.097 nan 8.230 nan 0.000 0.435 55 S N 5.510 121.055 115.700 -0.260 0.000 2.541 55 S HA 0.747 5.217 4.470 -0.000 0.000 0.283 55 S C -0.718 173.808 174.600 -0.124 0.000 1.196 55 S CA -0.374 57.595 58.200 -0.384 0.000 1.062 55 S CB 0.846 63.417 63.200 -1.048 0.000 1.009 55 S HN 0.527 nan 8.310 nan 0.000 0.502 56 F N -0.509 119.286 119.950 -0.258 0.000 2.645 56 F HA 0.841 5.368 4.527 -0.000 0.000 0.310 56 F C -0.295 175.359 175.800 -0.243 0.000 1.102 56 F CA -1.064 56.796 58.000 -0.232 0.000 0.952 56 F CB 0.898 39.630 39.000 -0.446 0.000 1.326 56 F HN 0.528 nan 8.300 nan 0.000 0.456 57 S N 0.320 115.942 115.700 -0.130 0.000 2.759 57 S HA 0.470 4.939 4.470 -0.000 0.000 0.310 57 S C 0.415 174.954 174.600 -0.101 0.000 1.123 57 S CA -0.904 57.189 58.200 -0.178 0.000 0.959 57 S CB 1.961 65.132 63.200 -0.049 0.000 1.172 57 S HN 0.823 nan 8.310 nan 0.000 0.539 58 K N 0.744 121.105 120.400 -0.065 0.000 2.127 58 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 58 K C 0.983 177.657 176.600 0.123 0.000 1.047 58 K CA 2.055 58.349 56.287 0.012 0.000 0.927 58 K CB -0.459 32.061 32.500 0.034 0.000 0.716 58 K HN 0.793 nan 8.250 nan 0.000 0.450 59 D N -1.503 118.999 120.400 0.171 0.000 2.336 59 D HA -0.120 4.519 4.640 -0.000 0.000 0.229 59 D C -0.262 176.313 176.300 0.458 0.000 1.061 59 D CA -0.065 54.109 54.000 0.290 0.000 0.875 59 D CB -0.486 40.462 40.800 0.246 0.000 0.904 59 D HN 0.316 nan 8.370 nan 0.000 0.525 60 W N 1.326 122.803 121.300 0.296 0.000 4.141 60 W HA -0.260 4.400 4.660 -0.000 0.000 0.336 60 W C 0.178 176.876 176.519 0.298 0.000 1.258 60 W CA 0.582 58.112 57.345 0.309 0.000 0.747 60 W CB -2.413 27.213 29.460 0.277 0.000 2.338 60 W HN 0.155 nan 8.180 nan 0.000 1.410 61 S N 1.038 116.958 115.700 0.367 0.000 2.576 61 S HA 0.665 5.135 4.470 -0.000 0.000 0.276 61 S C -0.438 174.277 174.600 0.192 0.000 1.339 61 S CA 0.000 58.246 58.200 0.077 0.000 1.039 61 S CB 1.115 64.222 63.200 -0.155 0.000 0.902 61 S HN 0.609 nan 8.310 nan 0.000 0.516 62 F N -0.274 119.665 119.950 -0.019 0.000 2.626 62 F HA 0.836 5.362 4.527 -0.000 0.000 0.311 62 F C -1.128 174.701 175.800 0.048 0.000 1.088 62 F CA -1.689 56.336 58.000 0.042 0.000 0.949 62 F CB 0.902 39.960 39.000 0.097 0.000 1.322 62 F HN 0.753 nan 8.300 nan 0.000 0.461 63 Y N 1.599 121.946 120.300 0.079 0.000 2.615 63 Y HA 0.908 5.458 4.550 -0.001 0.000 0.341 63 Y C -2.149 173.755 175.900 0.007 0.000 1.089 63 Y CA -1.880 56.142 58.100 -0.131 0.000 1.049 63 Y CB 1.990 40.313 38.460 -0.229 0.000 1.296 63 Y HN 1.067 nan 8.280 nan 0.000 0.470 64 L N 2.506 123.696 121.223 -0.055 0.000 2.643 64 L HA 0.632 4.972 4.340 -0.000 0.000 0.256 64 L C -2.563 174.316 176.870 0.015 0.000 0.931 64 L CA -0.527 54.327 54.840 0.023 0.000 0.895 64 L CB 2.219 44.376 42.059 0.163 0.000 1.430 64 L HN 0.918 nan 8.230 nan 0.000 0.419 65 L N 4.227 125.516 121.223 0.110 0.000 2.356 65 L HA 0.651 4.990 4.340 -0.000 0.000 0.277 65 L C -1.692 175.285 176.870 0.178 0.000 0.996 65 L CA 0.008 54.974 54.840 0.210 0.000 0.822 65 L CB 1.457 43.682 42.059 0.277 0.000 1.256 65 L HN 0.593 nan 8.230 nan 0.000 0.413 66 Y N 5.147 125.552 120.300 0.175 0.000 2.360 66 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 66 Y C -0.713 175.284 175.900 0.161 0.000 1.039 66 Y CA -0.067 58.103 58.100 0.118 0.000 1.109 66 Y CB 1.610 40.089 38.460 0.031 0.000 1.201 66 Y HN 0.597 nan 8.280 nan 0.000 0.458 67 Y N -0.714 119.676 120.300 0.150 0.000 2.581 67 Y HA 0.764 5.314 4.550 -0.000 0.000 0.337 67 Y C -1.104 174.885 175.900 0.149 0.000 1.108 67 Y CA -1.230 56.935 58.100 0.108 0.000 1.033 67 Y CB 1.815 40.334 38.460 0.098 0.000 1.318 67 Y HN 0.500 nan 8.280 nan 0.000 0.459 68 T N 1.230 115.936 114.554 0.253 0.000 2.923 68 T HA 0.257 4.607 4.350 -0.000 0.000 0.311 68 T C -1.716 172.979 174.700 -0.009 0.000 1.183 68 T CA -0.654 61.515 62.100 0.116 0.000 1.020 68 T CB 1.647 70.505 68.868 -0.018 0.000 1.165 68 T HN 0.883 nan 8.240 nan 0.000 0.482 69 E N 2.850 122.877 120.200 -0.289 0.000 2.316 69 E HA 0.524 4.873 4.350 -0.000 0.000 0.275 69 E C -0.929 175.566 176.600 -0.175 0.000 1.029 69 E CA -0.390 55.569 56.400 -0.736 0.000 0.871 69 E CB 0.376 29.621 29.700 -0.759 0.000 1.022 69 E HN 0.445 nan 8.360 nan 0.000 0.418 70 F N 0.576 120.273 119.950 -0.421 0.000 2.668 70 F HA 0.436 4.963 4.527 -0.000 0.000 0.309 70 F C -1.273 174.406 175.800 -0.201 0.000 1.117 70 F CA -1.147 56.693 58.000 -0.267 0.000 0.951 70 F CB 1.205 39.993 39.000 -0.354 0.000 1.323 70 F HN 0.181 nan 8.300 nan 0.000 0.451 71 T N 1.734 116.072 114.554 -0.361 0.000 2.809 71 T HA 0.621 4.971 4.350 -0.000 0.000 0.296 71 T C -2.917 171.598 174.700 -0.307 0.000 1.015 71 T CA -1.998 59.835 62.100 -0.445 0.000 0.954 71 T CB 1.094 69.853 68.868 -0.182 0.000 0.950 71 T HN 0.617 nan 8.240 nan 0.000 0.450 72 P HA 0.250 nan 4.420 nan 0.000 0.268 72 P C -0.016 177.380 177.300 0.161 0.000 1.204 72 P CA 0.058 63.207 63.100 0.082 0.000 0.768 72 P CB 0.742 32.553 31.700 0.184 0.000 0.842 73 T N -1.783 112.939 114.554 0.280 0.000 2.924 73 T HA 0.306 4.656 4.350 -0.000 0.000 0.291 73 T C 1.072 175.886 174.700 0.190 0.000 1.045 73 T CA -0.779 61.430 62.100 0.181 0.000 1.015 73 T CB 1.572 70.525 68.868 0.142 0.000 1.103 73 T HN 0.285 nan 8.240 nan 0.000 0.496 74 E N 0.482 120.754 120.200 0.120 0.000 2.130 74 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 74 E C 1.619 178.273 176.600 0.090 0.000 0.998 74 E CA 1.373 57.828 56.400 0.093 0.000 0.806 74 E CB -0.074 29.661 29.700 0.058 0.000 0.738 74 E HN 0.618 nan 8.360 nan 0.000 0.459 75 K N 0.192 120.645 120.400 0.088 0.000 2.334 75 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 75 K C -0.093 176.544 176.600 0.061 0.000 1.045 75 K CA 0.018 56.342 56.287 0.061 0.000 1.004 75 K CB 0.482 33.007 32.500 0.042 0.000 0.837 75 K HN -0.015 nan 8.250 nan 0.000 0.510 76 D N 2.586 123.048 120.400 0.103 0.000 2.383 76 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 76 D C -0.157 176.157 176.300 0.024 0.000 1.166 76 D CA 0.489 54.508 54.000 0.030 0.000 0.879 76 D CB 0.828 41.683 40.800 0.092 0.000 1.164 76 D HN -0.022 nan 8.370 nan 0.000 0.462 77 E N 1.911 122.037 120.200 -0.123 0.000 2.197 77 E HA 0.245 4.594 4.350 -0.000 0.000 0.281 77 E C -0.754 175.713 176.600 -0.223 0.000 0.995 77 E CA -0.444 55.931 56.400 -0.040 0.000 0.808 77 E CB 1.090 30.778 29.700 -0.019 0.000 1.093 77 E HN 0.353 nan 8.360 nan 0.000 0.394 78 Y N 0.075 120.527 120.300 0.254 0.000 2.485 78 Y HA 0.629 5.179 4.550 -0.000 0.000 0.345 78 Y C 0.227 176.228 175.900 0.168 0.000 0.998 78 Y CA -0.704 57.497 58.100 0.170 0.000 1.059 78 Y CB 2.240 40.750 38.460 0.084 0.000 1.234 78 Y HN 0.544 nan 8.280 nan 0.000 0.461 79 A N 0.725 123.674 122.820 0.216 0.000 2.609 79 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 79 A C -1.875 175.752 177.584 0.072 0.000 1.096 79 A CA -0.739 51.384 52.037 0.144 0.000 0.684 79 A CB 1.181 20.238 19.000 0.094 0.000 1.282 79 A HN 0.822 nan 8.150 nan 0.000 0.412 80 c N 0.876 119.508 118.600 0.053 0.000 2.345 80 c HA 0.820 5.389 4.570 -0.000 0.000 0.323 80 c C 0.057 174.145 174.090 -0.004 0.000 1.276 80 c CA -0.447 55.885 56.329 0.005 0.000 1.543 80 c CB 0.214 42.729 42.510 0.007 0.000 2.211 80 c HN 0.874 nan 8.230 nan 0.000 0.493 81 R N 4.614 125.091 120.500 -0.038 0.000 2.445 81 R HA 0.789 5.128 4.340 -0.000 0.000 0.308 81 R C -1.745 174.517 176.300 -0.063 0.000 0.961 81 R CA -0.361 55.718 56.100 -0.035 0.000 0.862 81 R CB 1.481 31.762 30.300 -0.031 0.000 1.144 81 R HN 0.628 nan 8.270 nan 0.000 0.447 82 V N 4.630 124.525 119.914 -0.030 0.000 2.531 82 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 82 V C -0.616 175.488 176.094 0.017 0.000 1.034 82 V CA -0.965 61.320 62.300 -0.024 0.000 0.865 82 V CB 1.922 33.745 31.823 -0.000 0.000 0.995 82 V HN 0.778 nan 8.190 nan 0.000 0.424 83 N N 3.224 121.936 118.700 0.021 0.000 2.400 83 N HA 0.507 5.247 4.740 -0.000 0.000 0.288 83 N C -1.181 174.407 175.510 0.130 0.000 1.024 83 N CA -0.322 52.758 53.050 0.051 0.000 0.894 83 N CB 1.580 40.071 38.487 0.007 0.000 1.173 83 N HN 0.830 nan 8.380 nan 0.000 0.487 84 H N 0.580 119.658 119.070 0.014 0.000 3.046 84 H HA 0.087 4.643 4.556 -0.000 0.000 0.361 84 H C 0.848 176.195 175.328 0.031 0.000 1.235 84 H CA -0.476 55.592 56.048 0.033 0.000 1.146 84 H CB 1.818 31.628 29.762 0.079 0.000 1.859 84 H HN 0.235 nan 8.280 nan 0.000 0.548 85 V N 1.047 120.712 119.914 -0.416 0.000 2.720 85 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 85 V C 1.930 178.000 176.094 -0.039 0.000 1.082 85 V CA 2.163 64.333 62.300 -0.215 0.000 1.101 85 V CB -1.395 30.270 31.823 -0.263 0.000 0.693 85 V HN 0.805 nan 8.190 nan 0.000 0.479 86 T N -1.490 113.142 114.554 0.130 0.000 3.023 86 T HA 0.207 4.556 4.350 -0.000 0.000 0.266 86 T C 0.652 175.445 174.700 0.156 0.000 1.093 86 T CA 0.360 62.589 62.100 0.215 0.000 1.129 86 T CB -0.512 68.574 68.868 0.363 0.000 0.899 86 T HN 0.454 nan 8.240 nan 0.000 0.491 87 L N 2.764 124.081 121.223 0.156 0.000 2.265 87 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 87 L C 1.627 178.533 176.870 0.061 0.000 1.033 87 L CA -0.608 54.294 54.840 0.104 0.000 0.814 87 L CB 1.638 43.765 42.059 0.114 0.000 1.203 87 L HN 0.215 nan 8.230 nan 0.000 0.423 88 S N 1.844 117.571 115.700 0.045 0.000 2.371 88 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 88 S C 0.764 175.377 174.600 0.023 0.000 1.029 88 S CA 0.293 58.509 58.200 0.027 0.000 0.978 88 S CB 0.110 63.324 63.200 0.023 0.000 0.833 88 S HN 0.605 nan 8.310 nan 0.000 0.466 89 Q N 2.298 122.115 119.800 0.028 0.000 2.274 89 Q HA 0.490 4.830 4.340 -0.000 0.000 0.260 89 Q C -2.780 173.237 176.000 0.029 0.000 0.974 89 Q CA -2.535 53.282 55.803 0.023 0.000 0.876 89 Q CB 1.288 30.039 28.738 0.021 0.000 1.297 89 Q HN 0.291 nan 8.270 nan 0.000 0.446 90 P HA 0.056 nan 4.420 nan 0.000 0.268 90 P C -0.654 176.660 177.300 0.024 0.000 1.204 90 P CA 0.052 63.165 63.100 0.022 0.000 0.768 90 P CB 0.728 32.434 31.700 0.009 0.000 0.842 91 K N 3.438 123.855 120.400 0.029 0.000 2.211 91 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 91 K C -0.555 176.059 176.600 0.024 0.000 1.024 91 K CA -0.581 55.724 56.287 0.030 0.000 0.887 91 K CB 0.288 32.810 32.500 0.037 0.000 1.084 91 K HN 0.414 nan 8.250 nan 0.000 0.463 92 I N 4.699 125.285 120.570 0.027 0.000 2.389 92 I HA 0.225 4.394 4.170 -0.000 0.000 0.288 92 I C -0.897 175.246 176.117 0.043 0.000 0.999 92 I CA -1.130 60.188 61.300 0.029 0.000 1.129 92 I CB 1.952 39.967 38.000 0.025 0.000 1.288 92 I HN 0.240 nan 8.210 nan 0.000 0.444 93 V N 6.697 126.643 119.914 0.055 0.000 2.347 93 V HA 0.303 4.422 4.120 -0.000 0.000 0.280 93 V C 0.284 176.441 176.094 0.105 0.000 1.021 93 V CA -0.895 61.450 62.300 0.076 0.000 0.847 93 V CB 1.194 33.068 31.823 0.085 0.000 0.990 93 V HN 0.637 nan 8.190 nan 0.000 0.444 94 K N 3.075 123.539 120.400 0.107 0.000 2.258 94 K HA 0.161 4.481 4.320 -0.000 0.000 0.264 94 K C -0.543 176.189 176.600 0.220 0.000 1.007 94 K CA -0.347 56.026 56.287 0.144 0.000 0.941 94 K CB 0.984 33.540 32.500 0.094 0.000 0.966 94 K HN 0.697 nan 8.250 nan 0.000 0.480 95 W N 3.610 124.959 121.300 0.082 0.000 2.331 95 W HA 0.154 4.814 4.660 -0.000 0.000 0.306 95 W C -0.816 175.767 176.519 0.106 0.000 1.162 95 W CA -0.504 56.898 57.345 0.095 0.000 1.232 95 W CB 0.555 30.074 29.460 0.098 0.000 1.235 95 W HN 0.411 nan 8.180 nan 0.000 0.479 96 D N 4.512 124.724 120.400 -0.313 0.000 2.308 96 D HA 0.292 4.931 4.640 -0.000 0.000 0.242 96 D C 1.024 176.965 176.300 -0.598 0.000 1.059 96 D CA -0.440 53.288 54.000 -0.453 0.000 0.830 96 D CB 1.485 42.189 40.800 -0.161 0.000 1.161 96 D HN 0.575 nan 8.370 nan 0.000 0.494 97 R N 1.883 121.966 120.500 -0.695 0.000 2.148 97 R HA 0.080 4.419 4.340 -0.000 0.000 0.223 97 R C -0.111 176.121 176.300 -0.113 0.000 1.088 97 R CA 0.221 56.099 56.100 -0.370 0.000 0.985 97 R CB -0.205 29.904 30.300 -0.317 0.000 0.880 97 R HN 0.530 nan 8.270 nan 0.000 0.451 98 D N 0.000 120.326 120.400 -0.123 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 98 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683