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 3ft4_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 1 I N 4.333 124.900 120.570 -0.004 0.000 2.452 1 I HA 0.141 4.317 4.170 0.010 0.000 0.287 1 I C -0.124 176.034 176.117 0.067 0.000 1.079 1 I CA 0.091 61.396 61.300 0.007 0.000 1.387 1 I CB 0.919 38.895 38.000 -0.039 0.000 1.404 1 I HN 0.597 nan 8.210 nan 0.000 0.522 2 Q N 6.984 126.848 119.800 0.106 0.000 2.316 2 Q HA 0.552 4.898 4.340 0.010 0.000 0.264 2 Q C -0.935 175.182 176.000 0.196 0.000 0.987 2 Q CA -0.816 55.103 55.803 0.193 0.000 0.852 2 Q CB 2.452 31.290 28.738 0.167 0.000 1.287 2 Q HN 0.546 nan 8.270 nan 0.000 0.448 3 R N 0.712 121.373 120.500 0.268 0.000 2.562 3 R HA 0.379 4.725 4.340 0.010 0.000 0.298 3 R C -0.375 176.051 176.300 0.210 0.000 0.961 3 R CA -0.631 55.592 56.100 0.204 0.000 0.881 3 R CB 1.547 31.954 30.300 0.178 0.000 1.159 3 R HN 0.610 nan 8.270 nan 0.000 0.450 4 T N 0.376 115.012 114.554 0.136 0.000 2.907 4 T HA 0.274 4.630 4.350 0.010 0.000 0.298 4 T C -2.040 172.676 174.700 0.028 0.000 1.017 4 T CA -1.713 60.432 62.100 0.074 0.000 1.118 4 T CB 0.851 69.761 68.868 0.070 0.000 0.948 4 T HN 0.298 nan 8.240 nan 0.000 0.531 5 P HA 0.212 nan 4.420 nan 0.000 0.271 5 P C -0.481 176.817 177.300 -0.002 0.000 1.216 5 P CA -0.394 62.674 63.100 -0.054 0.000 0.771 5 P CB 0.543 32.035 31.700 -0.347 0.000 0.864 6 K N 3.074 123.503 120.400 0.048 0.000 2.174 6 K HA 0.526 4.852 4.320 0.010 0.000 0.275 6 K C 0.070 176.682 176.600 0.021 0.000 1.015 6 K CA -0.524 55.785 56.287 0.036 0.000 0.933 6 K CB 0.723 33.251 32.500 0.048 0.000 1.025 6 K HN 0.443 nan 8.250 nan 0.000 0.463 7 I N 2.150 122.746 120.570 0.044 0.000 2.533 7 I HA 0.205 4.381 4.170 0.010 0.000 0.290 7 I C -0.619 175.586 176.117 0.147 0.000 1.056 7 I CA -0.742 60.601 61.300 0.071 0.000 1.057 7 I CB 2.037 40.061 38.000 0.040 0.000 1.240 7 I HN 0.399 nan 8.210 nan 0.000 0.423 8 Q N 4.641 124.593 119.800 0.253 0.000 2.337 8 Q HA 0.617 4.963 4.340 0.010 0.000 0.270 8 Q C -1.421 174.848 176.000 0.447 0.000 1.043 8 Q CA -0.764 55.249 55.803 0.349 0.000 0.794 8 Q CB 3.744 32.714 28.738 0.387 0.000 1.281 8 Q HN 0.463 nan 8.270 nan 0.000 0.446 9 V N 4.662 124.821 119.914 0.409 0.000 2.444 9 V HA 0.722 4.847 4.120 0.010 0.000 0.294 9 V C -1.853 174.552 176.094 0.519 0.000 1.022 9 V CA -0.240 62.254 62.300 0.324 0.000 0.850 9 V CB 0.888 32.848 31.823 0.230 0.000 0.992 9 V HN 0.757 nan 8.190 nan 0.000 0.426 10 Y N 2.547 122.969 120.300 0.204 0.000 2.689 10 Y HA 0.798 5.352 4.550 0.005 0.000 0.333 10 Y C -0.434 175.489 175.900 0.038 0.000 1.208 10 Y CA -0.859 57.413 58.100 0.286 0.000 1.055 10 Y CB 0.872 39.459 38.460 0.212 0.000 1.304 10 Y HN 0.626 nan 8.280 nan 0.000 0.455 11 S N 0.787 116.663 115.700 0.293 0.000 2.617 11 S HA 0.427 4.903 4.470 0.010 0.000 0.283 11 S C 0.761 175.465 174.600 0.172 0.000 1.189 11 S CA -0.561 57.701 58.200 0.104 0.000 1.036 11 S CB 2.073 65.462 63.200 0.315 0.000 1.014 11 S HN 1.010 nan 8.310 nan 0.000 0.522 12 R N 0.655 121.183 120.500 0.046 0.000 2.092 12 R HA -0.032 4.314 4.340 0.010 0.000 0.231 12 R C 0.060 176.200 176.300 -0.267 0.000 1.119 12 R CA 1.130 57.141 56.100 -0.150 0.000 0.970 12 R CB -0.104 29.999 30.300 -0.329 0.000 0.864 12 R HN 0.778 nan 8.270 nan 0.000 0.440 13 H N -0.512 118.682 119.070 0.207 0.000 2.731 13 H HA 0.343 4.907 4.556 0.012 0.000 0.368 13 H C -2.393 173.044 175.328 0.181 0.000 1.168 13 H CA -2.865 53.281 56.048 0.164 0.000 1.181 13 H CB 1.381 31.228 29.762 0.141 0.000 1.743 13 H HN 0.001 nan 8.280 nan 0.000 0.547 14 P HA 0.045 nan 4.420 nan 0.000 0.262 14 P C -0.641 176.793 177.300 0.223 0.000 1.182 14 P CA 0.101 63.333 63.100 0.219 0.000 0.761 14 P CB 0.354 32.144 31.700 0.150 0.000 0.795 15 A N 3.536 126.514 122.820 0.263 0.000 2.310 15 A HA 0.518 4.844 4.320 0.010 0.000 0.299 15 A C 0.053 177.732 177.584 0.158 0.000 1.147 15 A CA -0.368 51.826 52.037 0.262 0.000 0.818 15 A CB 0.364 19.688 19.000 0.540 0.000 1.096 15 A HN 0.626 nan 8.150 nan 0.000 0.495 16 E N 2.424 122.679 120.200 0.093 0.000 2.290 16 E HA 0.288 4.644 4.350 0.010 0.000 0.274 16 E C -1.277 175.339 176.600 0.027 0.000 0.889 16 E CA -1.190 55.244 56.400 0.057 0.000 0.760 16 E CB 0.932 30.652 29.700 0.034 0.000 1.206 16 E HN 0.500 nan 8.360 nan 0.000 0.419 17 N N 1.236 119.959 118.700 0.038 0.000 2.293 17 N HA 0.061 4.807 4.740 0.010 0.000 0.253 17 N C 1.157 176.661 175.510 -0.010 0.000 1.248 17 N CA 1.971 55.036 53.050 0.025 0.000 0.845 17 N CB 0.773 39.283 38.487 0.039 0.000 1.073 17 N HN 0.989 nan 8.380 nan 0.000 0.464 18 G N 0.939 109.720 108.800 -0.032 0.000 2.205 18 G HA2 -0.286 3.680 3.960 0.010 0.000 0.261 18 G HA3 -0.286 3.680 3.960 0.010 0.000 0.261 18 G C -0.204 174.652 174.900 -0.074 0.000 0.980 18 G CA 0.263 45.337 45.100 -0.044 0.000 0.632 18 G HN 0.568 nan 8.290 nan 0.000 0.533 19 K N 0.825 121.167 120.400 -0.096 0.000 2.244 19 K HA 0.581 4.907 4.320 0.010 0.000 0.260 19 K C 0.056 176.547 176.600 -0.181 0.000 0.951 19 K CA -0.390 55.832 56.287 -0.108 0.000 0.826 19 K CB 2.075 34.533 32.500 -0.069 0.000 1.108 19 K HN 0.127 nan 8.250 nan 0.000 0.433 20 S N 2.131 117.726 115.700 -0.175 0.000 2.568 20 S HA 0.091 4.567 4.470 0.010 0.000 0.282 20 S C -0.094 174.356 174.600 -0.250 0.000 1.338 20 S CA 0.054 58.109 58.200 -0.241 0.000 1.045 20 S CB 0.139 63.222 63.200 -0.195 0.000 0.873 20 S HN 0.711 nan 8.310 nan 0.000 0.516 21 N N 0.918 119.404 118.700 -0.358 0.000 3.449 21 N HA 0.459 5.205 4.740 0.010 0.000 0.312 21 N C -2.156 173.179 175.510 -0.291 0.000 1.557 21 N CA -0.489 52.458 53.050 -0.172 0.000 0.864 21 N CB 0.656 39.059 38.487 -0.140 0.000 1.799 21 N HN 0.517 nan 8.380 nan 0.000 0.554 22 F N 0.954 121.062 119.950 0.264 0.000 2.561 22 F HA 0.486 5.030 4.527 0.028 0.000 0.313 22 F C -0.185 175.543 175.800 -0.121 0.000 1.126 22 F CA -0.739 57.341 58.000 0.134 0.000 0.918 22 F CB 1.635 40.646 39.000 0.018 0.000 1.199 22 F HN 0.206 nan 8.300 nan 0.000 0.444 23 L N 4.560 125.550 121.223 -0.389 0.000 2.292 23 L HA 0.553 4.899 4.340 0.010 0.000 0.284 23 L C -0.894 175.707 176.870 -0.449 0.000 1.065 23 L CA -0.141 54.130 54.840 -0.949 0.000 0.806 23 L CB 0.432 41.574 42.059 -1.530 0.000 1.175 23 L HN 0.480 nan 8.230 nan 0.000 0.431 24 N N 3.506 121.885 118.700 -0.534 0.000 2.314 24 N HA 0.426 5.172 4.740 0.010 0.000 0.304 24 N C -1.524 173.751 175.510 -0.392 0.000 1.073 24 N CA -0.335 52.434 53.050 -0.469 0.000 0.822 24 N CB 1.927 39.866 38.487 -0.913 0.000 1.280 24 N HN 0.644 nan 8.380 nan 0.000 0.489 25 c N 3.580 122.134 118.600 -0.076 0.000 2.356 25 c HA 0.405 4.981 4.570 0.010 0.000 0.324 25 c C -1.013 173.246 174.090 0.281 0.000 1.167 25 c CA -0.766 55.608 56.329 0.075 0.000 1.420 25 c CB -1.340 41.197 42.510 0.045 0.000 2.036 25 c HN 0.659 nan 8.230 nan 0.000 0.435 26 Y N 5.828 126.266 120.300 0.231 0.000 2.383 26 Y HA 0.623 5.171 4.550 -0.003 0.000 0.344 26 Y C -0.432 175.630 175.900 0.269 0.000 0.986 26 Y CA -0.350 57.937 58.100 0.311 0.000 1.175 26 Y CB 1.014 39.723 38.460 0.415 0.000 1.152 26 Y HN 0.526 nan 8.280 nan 0.000 0.511 27 V N 6.630 126.546 119.914 0.004 0.000 2.417 27 V HA 0.652 4.778 4.120 0.010 0.000 0.291 27 V C -0.489 175.638 176.094 0.055 0.000 1.024 27 V CA -0.351 61.934 62.300 -0.024 0.000 0.861 27 V CB 1.120 32.917 31.823 -0.043 0.000 0.985 27 V HN 0.853 nan 8.190 nan 0.000 0.436 28 S N 2.223 117.958 115.700 0.059 0.000 2.671 28 S HA 0.824 5.300 4.470 0.010 0.000 0.277 28 S C 0.546 175.288 174.600 0.236 0.000 1.165 28 S CA -0.001 58.274 58.200 0.126 0.000 0.822 28 S CB 1.748 64.818 63.200 -0.217 0.000 1.150 28 S HN 2.213 nan 8.310 nan 0.000 0.479 29 G N 0.202 109.076 108.800 0.124 0.000 2.155 29 G HA2 -0.184 3.782 3.960 0.010 0.000 0.257 29 G HA3 -0.184 3.782 3.960 0.010 0.000 0.257 29 G C -0.226 174.764 174.900 0.150 0.000 0.983 29 G CA 0.632 45.793 45.100 0.102 0.000 0.676 29 G HN 1.643 nan 8.290 nan 0.000 0.528 30 F N -0.738 119.265 119.950 0.087 0.000 2.483 30 F HA 0.916 5.443 4.527 -0.000 0.000 0.329 30 F C 0.034 176.010 175.800 0.294 0.000 1.064 30 F CA -2.039 55.993 58.000 0.054 0.000 0.986 30 F CB 1.443 40.298 39.000 -0.243 0.000 1.218 30 F HN 0.172 nan 8.300 nan 0.000 0.484 31 H N 1.313 120.619 119.070 0.395 0.000 3.086 31 H HA 0.340 4.904 4.556 0.012 0.000 0.353 31 H C -3.053 172.575 175.328 0.499 0.000 1.134 31 H CA -1.499 54.810 56.048 0.435 0.000 1.248 31 H CB 3.151 33.034 29.762 0.201 0.000 1.878 31 H HN 0.478 nan 8.280 nan 0.000 0.527 32 P HA 0.076 nan 4.420 nan 0.000 0.297 32 P C 0.644 178.090 177.300 0.243 0.000 1.303 32 P CA -0.147 63.073 63.100 0.200 0.000 0.753 32 P CB 0.886 32.669 31.700 0.138 0.000 1.281 33 S N -2.594 112.979 115.700 -0.211 0.000 2.470 33 S HA -0.009 4.467 4.470 0.010 0.000 0.225 33 S C 0.408 175.002 174.600 -0.010 0.000 1.006 33 S CA 0.223 58.143 58.200 -0.466 0.000 0.934 33 S CB -0.991 61.411 63.200 -1.331 0.000 0.778 33 S HN 0.292 nan 8.310 nan 0.000 0.517 34 D N 1.656 122.049 120.400 -0.012 0.000 2.450 34 D HA 0.502 5.148 4.640 0.010 0.000 0.247 34 D C -0.486 175.846 176.300 0.055 0.000 1.162 34 D CA 0.489 54.482 54.000 -0.011 0.000 0.879 34 D CB 0.734 41.502 40.800 -0.053 0.000 1.163 34 D HN 0.415 nan 8.370 nan 0.000 0.472 35 I N 0.744 121.313 120.570 -0.002 0.000 2.787 35 I HA 0.122 4.298 4.170 0.010 0.000 0.294 35 I C -1.382 174.664 176.117 -0.119 0.000 1.365 35 I CA -0.608 60.654 61.300 -0.062 0.000 1.029 35 I CB 1.797 39.647 38.000 -0.251 0.000 1.313 35 I HN 0.057 nan 8.210 nan 0.000 0.431 36 E N 6.094 126.203 120.200 -0.152 0.000 2.158 36 E HA 0.548 4.904 4.350 0.010 0.000 0.271 36 E C -1.495 174.928 176.600 -0.294 0.000 0.911 36 E CA -0.585 55.707 56.400 -0.179 0.000 0.767 36 E CB 2.679 32.306 29.700 -0.121 0.000 1.120 36 E HN 0.296 nan 8.360 nan 0.000 0.405 37 V N 3.785 123.418 119.914 -0.469 0.000 2.577 37 V HA 0.319 4.445 4.120 0.010 0.000 0.303 37 V C -0.535 175.237 176.094 -0.537 0.000 1.042 37 V CA -0.833 61.069 62.300 -0.663 0.000 0.872 37 V CB 2.148 33.170 31.823 -1.334 0.000 0.998 37 V HN 0.579 nan 8.190 nan 0.000 0.423 38 D N 3.901 124.119 120.400 -0.303 0.000 2.575 38 D HA 0.604 5.250 4.640 0.010 0.000 0.236 38 D C -0.858 175.372 176.300 -0.116 0.000 1.075 38 D CA -0.379 53.520 54.000 -0.169 0.000 0.860 38 D CB 3.099 43.838 40.800 -0.102 0.000 1.475 38 D HN 0.291 nan 8.370 nan 0.000 0.474 39 L N 1.625 122.812 121.223 -0.061 0.000 2.309 39 L HA 0.494 4.840 4.340 0.010 0.000 0.282 39 L C -0.309 176.561 176.870 0.000 0.000 1.036 39 L CA -0.684 54.137 54.840 -0.031 0.000 0.806 39 L CB 1.112 43.149 42.059 -0.036 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.255 124.492 121.223 0.023 0.000 2.346 40 L HA 0.558 4.904 4.340 0.010 0.000 0.274 40 L C -0.346 176.538 176.870 0.022 0.000 1.007 40 L CA -0.673 54.177 54.840 0.017 0.000 0.818 40 L CB 1.953 44.010 42.059 -0.002 0.000 1.284 40 L HN 0.503 nan 8.230 nan 0.000 0.424 41 K N 3.008 123.383 120.400 -0.041 0.000 2.339 41 K HA 0.265 4.591 4.320 0.010 0.000 0.264 41 K C -0.421 176.066 176.600 -0.188 0.000 0.986 41 K CA -0.499 55.649 56.287 -0.232 0.000 0.866 41 K CB 0.627 33.044 32.500 -0.138 0.000 1.103 41 K HN 0.646 nan 8.250 nan 0.000 0.441 42 N N 3.408 121.973 118.700 -0.224 0.000 2.714 42 N HA -0.237 4.509 4.740 0.010 0.000 0.252 42 N C 0.609 176.079 175.510 -0.067 0.000 1.014 42 N CA 1.481 54.459 53.050 -0.120 0.000 0.735 42 N CB -1.201 37.223 38.487 -0.106 0.000 0.924 42 N HN 1.116 nan 8.380 nan 0.000 0.540 43 G N -0.966 107.802 108.800 -0.052 0.000 2.267 43 G HA2 -0.346 3.620 3.960 0.010 0.000 0.257 43 G HA3 -0.346 3.620 3.960 0.010 0.000 0.257 43 G C -0.136 174.748 174.900 -0.027 0.000 0.998 43 G CA 0.623 45.705 45.100 -0.030 0.000 0.620 43 G HN 0.571 nan 8.290 nan 0.000 0.529 44 E N 1.077 121.258 120.200 -0.032 0.000 2.229 44 E HA 0.358 4.714 4.350 0.010 0.000 0.283 44 E C 0.704 177.296 176.600 -0.013 0.000 1.030 44 E CA -0.739 55.648 56.400 -0.021 0.000 0.836 44 E CB 0.908 30.597 29.700 -0.019 0.000 1.068 44 E HN 0.422 nan 8.360 nan 0.000 0.401 45 R N 4.224 124.717 120.500 -0.010 0.000 2.502 45 R HA 0.006 4.352 4.340 0.010 0.000 0.292 45 R C -0.394 175.909 176.300 0.005 0.000 0.998 45 R CA -0.051 56.045 56.100 -0.007 0.000 1.056 45 R CB 0.131 30.424 30.300 -0.013 0.000 0.939 45 R HN 0.503 nan 8.270 nan 0.000 0.411 46 I N 4.900 125.480 120.570 0.015 0.000 2.496 46 I HA -0.026 4.149 4.170 0.010 0.000 0.285 46 I C 1.212 177.340 176.117 0.019 0.000 1.080 46 I CA 0.169 61.486 61.300 0.029 0.000 1.404 46 I CB 1.387 39.416 38.000 0.049 0.000 1.403 46 I HN 0.751 nan 8.210 nan 0.000 0.539 47 E N 4.257 124.469 120.200 0.019 0.000 2.190 47 E HA -0.077 4.279 4.350 0.010 0.000 0.191 47 E C 0.952 177.559 176.600 0.012 0.000 0.978 47 E CA 0.442 56.850 56.400 0.014 0.000 0.839 47 E CB 0.214 29.922 29.700 0.012 0.000 0.787 47 E HN 0.411 nan 8.360 nan 0.000 0.473 48 K N 2.121 122.529 120.400 0.013 0.000 2.518 48 K HA 0.175 4.501 4.320 0.010 0.000 0.244 48 K C -1.203 175.388 176.600 -0.016 0.000 1.232 48 K CA -0.004 56.285 56.287 0.004 0.000 1.189 48 K CB 0.158 32.667 32.500 0.015 0.000 1.737 48 K HN -0.159 nan 8.250 nan 0.000 0.333 49 V N 2.871 122.770 119.914 -0.024 0.000 2.448 49 V HA 0.292 4.418 4.120 0.010 0.000 0.295 49 V C -0.346 175.676 176.094 -0.121 0.000 1.025 49 V CA -0.785 61.482 62.300 -0.055 0.000 0.859 49 V CB 1.651 33.490 31.823 0.027 0.000 0.988 49 V HN 0.564 nan 8.190 nan 0.000 0.431 50 E N 3.697 123.660 120.200 -0.394 0.000 2.264 50 E HA 0.652 5.008 4.350 0.010 0.000 0.260 50 E C -1.040 175.150 176.600 -0.684 0.000 0.961 50 E CA -0.768 55.294 56.400 -0.562 0.000 0.834 50 E CB 1.994 31.279 29.700 -0.692 0.000 1.230 50 E HN 0.903 nan 8.360 nan 0.000 0.412 51 H N -1.924 116.816 119.070 -0.551 0.000 3.016 51 H HA 0.381 4.950 4.556 0.022 0.000 0.362 51 H C -0.881 174.348 175.328 -0.165 0.000 1.233 51 H CA -1.021 54.700 56.048 -0.545 0.000 1.124 51 H CB 1.054 30.041 29.762 -1.291 0.000 1.850 51 H HN 0.543 nan 8.280 nan 0.000 0.549 52 S N 1.116 116.872 115.700 0.094 0.000 2.608 52 S HA 0.062 4.537 4.470 0.010 0.000 0.261 52 S C -0.129 174.523 174.600 0.088 0.000 1.314 52 S CA -0.708 57.553 58.200 0.101 0.000 0.992 52 S CB 0.565 63.860 63.200 0.158 0.000 0.935 52 S HN 0.584 nan 8.310 nan 0.000 0.564 53 D N 0.927 121.351 120.400 0.040 0.000 2.389 53 D HA 0.171 4.817 4.640 0.010 0.000 0.247 53 D C 0.104 176.414 176.300 0.017 0.000 1.128 53 D CA -0.301 53.720 54.000 0.034 0.000 0.884 53 D CB 0.550 41.352 40.800 0.004 0.000 1.194 53 D HN 0.505 nan 8.370 nan 0.000 0.441 54 L N 2.242 123.481 121.223 0.028 0.000 2.601 54 L HA 0.040 4.386 4.340 0.010 0.000 0.277 54 L C 0.170 177.014 176.870 -0.044 0.000 1.219 54 L CA 1.073 55.908 54.840 -0.008 0.000 0.915 54 L CB 0.147 42.201 42.059 -0.009 0.000 1.160 54 L HN 0.240 nan 8.230 nan 0.000 0.494 55 S N 3.676 119.248 115.700 -0.213 0.000 2.794 55 S HA 0.890 5.366 4.470 0.010 0.000 0.299 55 S C -1.215 173.214 174.600 -0.284 0.000 1.179 55 S CA -0.422 57.577 58.200 -0.335 0.000 0.838 55 S CB 0.958 63.862 63.200 -0.493 0.000 1.206 55 S HN 0.553 nan 8.310 nan 0.000 0.523 56 F N 0.151 120.012 119.950 -0.148 0.000 2.645 56 F HA 0.793 5.332 4.527 0.020 0.000 0.310 56 F C -0.161 175.708 175.800 0.114 0.000 1.102 56 F CA -0.934 57.034 58.000 -0.053 0.000 0.952 56 F CB 0.781 39.644 39.000 -0.229 0.000 1.326 56 F HN 0.518 nan 8.300 nan 0.000 0.456 57 S N 0.609 116.502 115.700 0.322 0.000 2.713 57 S HA 0.414 4.890 4.470 0.010 0.000 0.277 57 S C 0.713 175.293 174.600 -0.033 0.000 1.168 57 S CA -0.726 57.550 58.200 0.128 0.000 0.994 57 S CB 1.111 64.353 63.200 0.070 0.000 1.054 57 S HN 0.643 nan 8.310 nan 0.000 0.555 58 K N 1.103 121.413 120.400 -0.151 0.000 2.280 58 K HA -0.075 4.251 4.320 0.010 0.000 0.202 58 K C 1.082 177.373 176.600 -0.515 0.000 1.047 58 K CA 1.368 57.452 56.287 -0.337 0.000 0.942 58 K CB -0.837 31.528 32.500 -0.225 0.000 0.739 58 K HN 0.866 nan 8.250 nan 0.000 0.457 59 D N -2.201 118.021 120.400 -0.296 0.000 2.328 59 D HA -0.104 4.542 4.640 0.010 0.000 0.226 59 D C 0.099 176.338 176.300 -0.103 0.000 1.066 59 D CA -0.221 53.651 54.000 -0.214 0.000 0.861 59 D CB -0.309 40.455 40.800 -0.060 0.000 0.912 59 D HN 0.277 nan 8.370 nan 0.000 0.521 60 W N 0.134 121.389 121.300 -0.074 0.000 1.619 60 W HA -0.275 4.389 4.660 0.006 0.000 0.250 60 W C 0.298 176.600 176.519 -0.362 0.000 1.014 60 W CA 0.399 57.580 57.345 -0.274 0.000 0.427 60 W CB -2.374 26.885 29.460 -0.335 0.000 2.027 60 W HN 0.177 nan 8.180 nan 0.000 1.216 61 S N 0.651 116.329 115.700 -0.037 0.000 2.580 61 S HA 0.631 5.107 4.470 0.010 0.000 0.274 61 S C -0.253 174.205 174.600 -0.236 0.000 1.329 61 S CA -0.602 57.526 58.200 -0.120 0.000 1.036 61 S CB 0.912 64.109 63.200 -0.005 0.000 0.919 61 S HN 0.062 nan 8.310 nan 0.000 0.515 62 F N 1.562 121.300 119.950 -0.354 0.000 2.377 62 F HA 0.559 5.087 4.527 0.003 0.000 0.328 62 F C 0.187 175.676 175.800 -0.518 0.000 1.094 62 F CA -0.698 56.980 58.000 -0.537 0.000 1.093 62 F CB 0.856 39.300 39.000 -0.926 0.000 1.214 62 F HN 0.749 nan 8.300 nan 0.000 0.518 63 Y N -0.135 120.172 120.300 0.010 0.000 2.524 63 Y HA 0.846 5.395 4.550 -0.003 0.000 0.347 63 Y C -1.971 174.096 175.900 0.279 0.000 1.005 63 Y CA -1.705 56.472 58.100 0.129 0.000 1.025 63 Y CB 1.139 39.647 38.460 0.079 0.000 1.275 63 Y HN 0.470 nan 8.280 nan 0.000 0.460 64 L N 3.603 125.110 121.223 0.473 0.000 2.393 64 L HA 0.584 4.930 4.340 0.010 0.000 0.260 64 L C -1.626 175.546 176.870 0.503 0.000 1.002 64 L CA -1.161 53.918 54.840 0.398 0.000 0.818 64 L CB 2.608 44.880 42.059 0.356 0.000 1.369 64 L HN 0.745 nan 8.230 nan 0.000 0.412 65 L N 1.696 123.174 121.223 0.425 0.000 2.325 65 L HA 0.528 4.873 4.340 0.010 0.000 0.281 65 L C -1.398 175.661 176.870 0.316 0.000 1.004 65 L CA 0.069 55.179 54.840 0.449 0.000 0.823 65 L CB 1.032 43.312 42.059 0.369 0.000 1.236 65 L HN 0.286 nan 8.230 nan 0.000 0.415 66 Y N 5.205 125.670 120.300 0.275 0.000 2.361 66 Y HA 0.642 5.224 4.550 0.053 0.000 0.332 66 Y C -0.634 175.366 175.900 0.166 0.000 1.101 66 Y CA -0.110 58.084 58.100 0.156 0.000 1.137 66 Y CB 1.587 40.074 38.460 0.045 0.000 1.207 66 Y HN 0.616 nan 8.280 nan 0.000 0.463 67 Y N -1.084 119.281 120.300 0.107 0.000 2.641 67 Y HA 0.737 5.260 4.550 -0.046 0.000 0.333 67 Y C -1.080 174.844 175.900 0.040 0.000 1.174 67 Y CA -1.138 56.969 58.100 0.012 0.000 1.057 67 Y CB 1.773 40.218 38.460 -0.026 0.000 1.322 67 Y HN 0.545 nan 8.280 nan 0.000 0.457 68 T N 0.574 115.227 114.554 0.164 0.000 2.840 68 T HA 0.299 4.655 4.350 0.010 0.000 0.317 68 T C -1.603 173.207 174.700 0.182 0.000 1.401 68 T CA -0.748 61.427 62.100 0.125 0.000 1.028 68 T CB 1.678 70.553 68.868 0.012 0.000 1.317 68 T HN 0.799 nan 8.240 nan 0.000 0.495 69 E N 1.566 121.850 120.200 0.140 0.000 2.383 69 E HA 0.519 4.875 4.350 0.010 0.000 0.264 69 E C -0.726 175.902 176.600 0.046 0.000 1.050 69 E CA -0.131 56.225 56.400 -0.073 0.000 0.896 69 E CB 0.628 30.229 29.700 -0.166 0.000 0.982 69 E HN 0.434 nan 8.360 nan 0.000 0.424 70 F N -1.603 118.146 119.950 -0.335 0.000 2.741 70 F HA 0.470 5.004 4.527 0.011 0.000 0.313 70 F C -1.398 174.225 175.800 -0.295 0.000 1.153 70 F CA -1.185 56.630 58.000 -0.309 0.000 0.931 70 F CB 1.238 39.933 39.000 -0.509 0.000 1.335 70 F HN 0.100 nan 8.300 nan 0.000 0.460 71 T N 3.653 117.881 114.554 -0.544 0.000 2.963 71 T HA 0.453 4.809 4.350 0.010 0.000 0.328 71 T C -2.948 171.453 174.700 -0.498 0.000 1.048 71 T CA -1.081 60.681 62.100 -0.564 0.000 1.033 71 T CB 1.366 70.095 68.868 -0.231 0.000 1.010 71 T HN 0.462 nan 8.240 nan 0.000 0.469 72 P HA 0.242 nan 4.420 nan 0.000 0.268 72 P C -0.110 177.214 177.300 0.039 0.000 1.205 72 P CA -0.023 62.968 63.100 -0.183 0.000 0.771 72 P CB 0.594 32.268 31.700 -0.043 0.000 0.858 73 T N -2.047 112.624 114.554 0.194 0.000 2.838 73 T HA 0.295 4.651 4.350 0.010 0.000 0.292 73 T C 0.999 175.785 174.700 0.144 0.000 1.113 73 T CA -0.525 61.653 62.100 0.130 0.000 1.008 73 T CB 1.623 70.557 68.868 0.110 0.000 1.259 73 T HN 0.219 nan 8.240 nan 0.000 0.520 74 E N 0.778 121.032 120.200 0.090 0.000 2.077 74 E HA -0.129 4.227 4.350 0.010 0.000 0.193 74 E C 1.618 178.265 176.600 0.078 0.000 0.989 74 E CA 1.872 58.316 56.400 0.073 0.000 0.800 74 E CB -0.114 29.613 29.700 0.045 0.000 0.746 74 E HN 0.668 nan 8.360 nan 0.000 0.452 75 K N -0.065 120.379 120.400 0.073 0.000 2.334 75 K HA 0.176 4.502 4.320 0.010 0.000 0.195 75 K C -0.070 176.564 176.600 0.056 0.000 1.045 75 K CA 0.261 56.580 56.287 0.054 0.000 1.004 75 K CB -0.092 32.427 32.500 0.033 0.000 0.837 75 K HN -0.062 nan 8.250 nan 0.000 0.510 76 D N 2.420 122.871 120.400 0.085 0.000 2.389 76 D HA 0.072 4.718 4.640 0.010 0.000 0.247 76 D C -0.576 175.748 176.300 0.040 0.000 1.128 76 D CA 0.197 54.204 54.000 0.012 0.000 0.884 76 D CB 0.826 41.629 40.800 0.006 0.000 1.194 76 D HN 0.193 nan 8.370 nan 0.000 0.441 77 E N 1.436 121.580 120.200 -0.093 0.000 2.156 77 E HA 0.268 4.624 4.350 0.010 0.000 0.279 77 E C -0.804 175.708 176.600 -0.146 0.000 0.965 77 E CA -0.547 55.857 56.400 0.006 0.000 0.789 77 E CB 1.107 30.812 29.700 0.008 0.000 1.098 77 E HN 0.336 nan 8.360 nan 0.000 0.397 78 Y N 0.839 121.297 120.300 0.262 0.000 2.487 78 Y HA 0.699 5.256 4.550 0.011 0.000 0.337 78 Y C 0.270 176.269 175.900 0.165 0.000 1.076 78 Y CA -0.611 57.596 58.100 0.179 0.000 1.115 78 Y CB 2.127 40.662 38.460 0.125 0.000 1.235 78 Y HN 0.581 nan 8.280 nan 0.000 0.468 79 A N 0.405 123.354 122.820 0.215 0.000 2.564 79 A HA 0.743 5.069 4.320 0.010 0.000 0.291 79 A C -1.611 176.012 177.584 0.066 0.000 1.102 79 A CA -0.646 51.477 52.037 0.144 0.000 0.660 79 A CB 0.638 19.696 19.000 0.097 0.000 1.283 79 A HN 1.125 nan 8.150 nan 0.000 0.430 80 c N 0.063 118.688 118.600 0.041 0.000 2.482 80 c HA 0.897 5.473 4.570 0.010 0.000 0.317 80 c C -0.358 173.712 174.090 -0.034 0.000 1.197 80 c CA -0.703 55.617 56.329 -0.015 0.000 1.432 80 c CB 0.919 43.411 42.510 -0.030 0.000 2.062 80 c HN 1.076 nan 8.230 nan 0.000 0.471 81 R N 3.066 123.524 120.500 -0.070 0.000 2.338 81 R HA 0.758 5.104 4.340 0.010 0.000 0.317 81 R C -1.470 174.756 176.300 -0.124 0.000 0.968 81 R CA -0.305 55.750 56.100 -0.075 0.000 0.849 81 R CB 1.354 31.616 30.300 -0.064 0.000 1.128 81 R HN 0.811 nan 8.270 nan 0.000 0.448 82 V N 4.538 124.387 119.914 -0.109 0.000 2.531 82 V HA 0.350 4.476 4.120 0.010 0.000 0.301 82 V C -0.712 175.321 176.094 -0.101 0.000 1.034 82 V CA -0.955 61.258 62.300 -0.145 0.000 0.865 82 V CB 1.725 33.453 31.823 -0.158 0.000 0.995 82 V HN 0.740 nan 8.190 nan 0.000 0.424 83 N N 2.591 121.229 118.700 -0.102 0.000 2.269 83 N HA 0.549 5.295 4.740 0.010 0.000 0.304 83 N C -1.260 174.247 175.510 -0.006 0.000 1.072 83 N CA -0.438 52.582 53.050 -0.050 0.000 0.802 83 N CB 1.677 40.131 38.487 -0.054 0.000 1.348 83 N HN 0.901 nan 8.380 nan 0.000 0.484 84 H N 1.872 120.882 119.070 -0.099 0.000 3.042 84 H HA 0.182 4.744 4.556 0.009 0.000 0.346 84 H C -0.063 175.244 175.328 -0.034 0.000 1.294 84 H CA -0.530 55.466 56.048 -0.086 0.000 1.141 84 H CB 1.738 31.434 29.762 -0.109 0.000 1.872 84 H HN 0.287 nan 8.280 nan 0.000 0.541 85 V N 3.045 122.661 119.914 -0.497 0.000 2.688 85 V HA -0.217 3.909 4.120 0.010 0.000 0.256 85 V C 2.016 178.059 176.094 -0.086 0.000 1.084 85 V CA 2.993 65.136 62.300 -0.261 0.000 1.103 85 V CB -0.644 31.009 31.823 -0.283 0.000 0.688 85 V HN 0.893 nan 8.190 nan 0.000 0.480 86 T N -2.165 112.424 114.554 0.059 0.000 3.088 86 T HA 0.172 4.528 4.350 0.010 0.000 0.259 86 T C 0.570 175.336 174.700 0.110 0.000 1.122 86 T CA 0.195 62.392 62.100 0.162 0.000 1.095 86 T CB -0.335 68.719 68.868 0.310 0.000 0.930 86 T HN 0.372 nan 8.240 nan 0.000 0.508 87 L N 1.565 122.842 121.223 0.089 0.000 2.295 87 L HA 0.416 4.762 4.340 0.010 0.000 0.285 87 L C 1.244 178.127 176.870 0.021 0.000 1.035 87 L CA -0.760 54.111 54.840 0.051 0.000 0.806 87 L CB 1.702 43.788 42.059 0.045 0.000 1.214 87 L HN 0.024 nan 8.230 nan 0.000 0.426 88 S N 1.211 116.921 115.700 0.016 0.000 2.382 88 S HA -0.094 4.382 4.470 0.010 0.000 0.228 88 S C 0.531 175.130 174.600 -0.000 0.000 1.027 88 S CA 0.951 59.155 58.200 0.006 0.000 0.991 88 S CB -0.145 63.059 63.200 0.008 0.000 0.823 88 S HN 0.750 nan 8.310 nan 0.000 0.469 89 Q N -0.360 119.440 119.800 -0.000 0.000 2.565 89 Q HA 0.471 4.817 4.340 0.010 0.000 0.294 89 Q C -3.617 172.378 176.000 -0.009 0.000 1.005 89 Q CA -2.539 53.259 55.803 -0.007 0.000 0.771 89 Q CB -0.032 28.702 28.738 -0.007 0.000 1.486 89 Q HN -0.113 nan 8.270 nan 0.000 0.422 90 P HA 0.098 nan 4.420 nan 0.000 0.265 90 P C -0.849 176.439 177.300 -0.020 0.000 1.187 90 P CA 0.193 63.277 63.100 -0.026 0.000 0.766 90 P CB 0.427 32.107 31.700 -0.034 0.000 0.820 91 K N 3.521 123.906 120.400 -0.024 0.000 2.211 91 K HA 0.427 4.753 4.320 0.010 0.000 0.275 91 K C -0.652 175.937 176.600 -0.018 0.000 1.024 91 K CA -0.451 55.827 56.287 -0.015 0.000 0.887 91 K CB 0.378 32.870 32.500 -0.014 0.000 1.084 91 K HN 0.419 nan 8.250 nan 0.000 0.463 92 I N 4.813 125.381 120.570 -0.004 0.000 2.362 92 I HA 0.251 4.427 4.170 0.010 0.000 0.289 92 I C -0.785 175.346 176.117 0.024 0.000 0.994 92 I CA -1.173 60.129 61.300 0.004 0.000 1.158 92 I CB 1.901 39.904 38.000 0.005 0.000 1.315 92 I HN 0.259 nan 8.210 nan 0.000 0.451 93 V N 6.608 126.545 119.914 0.038 0.000 2.409 93 V HA 0.302 4.428 4.120 0.010 0.000 0.291 93 V C 0.179 176.334 176.094 0.101 0.000 1.020 93 V CA -0.880 61.459 62.300 0.065 0.000 0.848 93 V CB 1.775 33.642 31.823 0.073 0.000 0.990 93 V HN 0.641 nan 8.190 nan 0.000 0.430 94 K N 3.046 123.510 120.400 0.107 0.000 2.270 94 K HA 0.150 4.476 4.320 0.010 0.000 0.276 94 K C -0.668 176.066 176.600 0.225 0.000 1.023 94 K CA -0.581 55.795 56.287 0.148 0.000 0.955 94 K CB 0.837 33.398 32.500 0.102 0.000 0.975 94 K HN 0.699 nan 8.250 nan 0.000 0.471 95 W N 5.111 126.471 121.300 0.100 0.000 2.368 95 W HA 0.059 4.728 4.660 0.015 0.000 0.316 95 W C -0.478 176.116 176.519 0.126 0.000 1.375 95 W CA -0.237 57.178 57.345 0.116 0.000 1.261 95 W CB 0.336 29.875 29.460 0.131 0.000 1.298 95 W HN 0.415 nan 8.180 nan 0.000 0.539 96 D N 5.686 125.874 120.400 -0.354 0.000 2.349 96 D HA 0.138 4.784 4.640 0.010 0.000 0.232 96 D C 1.337 177.155 176.300 -0.803 0.000 1.071 96 D CA -0.352 53.352 54.000 -0.493 0.000 0.832 96 D CB 1.082 41.773 40.800 -0.181 0.000 1.086 96 D HN 0.651 nan 8.370 nan 0.000 0.504 97 R N 2.562 122.448 120.500 -1.022 0.000 2.154 97 R HA -0.155 4.190 4.340 0.010 0.000 0.248 97 R C 0.203 176.371 176.300 -0.219 0.000 1.155 97 R CA 1.456 57.105 56.100 -0.751 0.000 0.979 97 R CB 0.276 30.275 30.300 -0.502 0.000 0.869 97 R HN 0.433 nan 8.270 nan 0.000 0.452 98 D N -0.710 119.585 120.400 -0.175 0.000 2.342 98 D HA 0.127 4.773 4.640 0.010 0.000 0.221 98 D C 0.254 176.543 176.300 -0.017 0.000 1.101 98 D CA 0.464 54.429 54.000 -0.058 0.000 0.837 98 D CB 0.449 41.215 40.800 -0.057 0.000 0.938 98 D HN 0.258 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.486 4.480 0.010 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.614 32.600 0.024 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411