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 3l9r_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRPPKIQVY SRHPPEDGKP NYLNcYVYGF HPPQIEIDLL KNGEKIKSEQ DATA SEQUENCE SDLSFSKDWS FYLLSHAEFT PNSKDQYScR VKHVTLEQPR IVKWDRD 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.131 176.117 0.024 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 2 Q N 5.235 125.085 119.800 0.084 0.000 2.257 2 Q HA 0.647 4.988 4.340 0.000 0.000 0.255 2 Q C -1.065 175.034 176.000 0.165 0.000 0.920 2 Q CA -0.789 55.117 55.803 0.170 0.000 0.927 2 Q CB 2.417 31.240 28.738 0.143 0.000 1.229 2 Q HN 0.416 nan 8.270 nan 0.000 0.433 3 R N 2.207 122.854 120.500 0.246 0.000 2.575 3 R HA 0.445 4.785 4.340 0.000 0.000 0.293 3 R C -2.588 173.834 176.300 0.203 0.000 0.983 3 R CA -1.973 54.240 56.100 0.189 0.000 0.887 3 R CB 1.640 32.040 30.300 0.166 0.000 1.184 3 R HN 0.401 nan 8.270 nan 0.000 0.445 4 P HA 0.104 nan 4.420 nan 0.000 0.271 4 P C -2.518 174.776 177.300 -0.011 0.000 1.218 4 P CA -1.509 61.628 63.100 0.062 0.000 0.780 4 P CB 0.256 31.980 31.700 0.040 0.000 0.901 5 P HA 0.170 nan 4.420 nan 0.000 0.271 5 P C -0.461 176.721 177.300 -0.198 0.000 1.216 5 P CA 0.130 63.127 63.100 -0.172 0.000 0.776 5 P CB 0.780 32.205 31.700 -0.459 0.000 0.881 6 K N 2.775 122.968 120.400 -0.345 0.000 2.138 6 K HA 0.622 4.942 4.320 0.000 0.000 0.263 6 K C -0.146 176.250 176.600 -0.341 0.000 0.965 6 K CA -0.726 55.285 56.287 -0.459 0.000 0.868 6 K CB 1.175 33.170 32.500 -0.841 0.000 1.083 6 K HN 0.417 nan 8.250 nan 0.000 0.443 7 I N 2.415 122.936 120.570 -0.081 0.000 2.466 7 I HA 0.198 4.368 4.170 0.000 0.000 0.289 7 I C -0.603 175.649 176.117 0.225 0.000 1.026 7 I CA -0.777 60.574 61.300 0.086 0.000 1.078 7 I CB 1.783 39.806 38.000 0.039 0.000 1.249 7 I HN 0.326 nan 8.210 nan 0.000 0.429 8 Q N 5.106 125.130 119.800 0.373 0.000 2.394 8 Q HA 0.712 5.052 4.340 0.000 0.000 0.273 8 Q C -1.219 175.049 176.000 0.447 0.000 1.089 8 Q CA -0.844 55.204 55.803 0.409 0.000 0.812 8 Q CB 3.568 32.577 28.738 0.451 0.000 1.353 8 Q HN 0.392 nan 8.270 nan 0.000 0.438 9 V N 2.901 123.069 119.914 0.422 0.000 2.656 9 V HA 0.675 4.795 4.120 0.000 0.000 0.307 9 V C -1.285 175.105 176.094 0.493 0.000 1.051 9 V CA -0.784 61.700 62.300 0.306 0.000 0.893 9 V CB 1.353 33.321 31.823 0.242 0.000 0.999 9 V HN 0.783 nan 8.190 nan 0.000 0.426 10 Y N 1.064 121.446 120.300 0.137 0.000 2.662 10 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 10 Y C -0.391 175.498 175.900 -0.019 0.000 1.185 10 Y CA -1.230 56.980 58.100 0.183 0.000 1.074 10 Y CB 0.974 39.517 38.460 0.138 0.000 1.330 10 Y HN 0.599 nan 8.280 nan 0.000 0.458 11 S N 0.937 116.759 115.700 0.203 0.000 2.578 11 S HA 0.486 4.956 4.470 0.000 0.000 0.283 11 S C 0.733 175.427 174.600 0.158 0.000 1.195 11 S CA -0.630 57.614 58.200 0.073 0.000 1.050 11 S CB 2.136 65.491 63.200 0.259 0.000 1.012 11 S HN 0.954 nan 8.310 nan 0.000 0.511 12 R N 1.252 121.798 120.500 0.078 0.000 2.081 12 R HA 0.002 4.342 4.340 0.000 0.000 0.235 12 R C 0.313 176.494 176.300 -0.199 0.000 1.131 12 R CA 1.626 57.684 56.100 -0.070 0.000 0.960 12 R CB -0.497 29.737 30.300 -0.110 0.000 0.856 12 R HN 0.846 nan 8.270 nan 0.000 0.436 13 H N -0.771 118.394 119.070 0.160 0.000 2.670 13 H HA 0.366 4.922 4.556 0.000 0.000 0.361 13 H C -2.274 173.134 175.328 0.133 0.000 1.169 13 H CA -2.731 53.389 56.048 0.119 0.000 1.198 13 H CB 1.097 30.909 29.762 0.083 0.000 1.700 13 H HN -0.040 nan 8.280 nan 0.000 0.542 14 P HA -0.020 nan 4.420 nan 0.000 0.258 14 P C -2.336 175.074 177.300 0.184 0.000 1.172 14 P CA -0.615 62.595 63.100 0.183 0.000 0.762 14 P CB -0.499 31.277 31.700 0.126 0.000 0.764 15 P HA 0.099 nan 4.420 nan 0.000 0.268 15 P C -0.405 176.967 177.300 0.121 0.000 1.204 15 P CA 0.473 63.711 63.100 0.229 0.000 0.768 15 P CB 0.936 32.895 31.700 0.431 0.000 0.842 16 E N 1.879 122.110 120.200 0.052 0.000 2.278 16 E HA 0.156 4.507 4.350 0.000 0.000 0.272 16 E C -1.023 175.572 176.600 -0.008 0.000 0.890 16 E CA -0.688 55.725 56.400 0.022 0.000 0.770 16 E CB 1.188 30.889 29.700 0.002 0.000 1.212 16 E HN 0.294 nan 8.360 nan 0.000 0.415 17 D N 2.495 122.902 120.400 0.011 0.000 2.533 17 D HA 0.122 4.762 4.640 0.000 0.000 0.236 17 D C 1.131 177.415 176.300 -0.026 0.000 1.137 17 D CA 2.022 56.025 54.000 0.004 0.000 0.867 17 D CB 0.887 41.700 40.800 0.021 0.000 1.170 17 D HN 0.838 nan 8.370 nan 0.000 0.474 18 G N 1.152 109.925 108.800 -0.046 0.000 2.162 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 18 G C 0.368 175.216 174.900 -0.088 0.000 0.976 18 G CA 0.585 45.652 45.100 -0.055 0.000 0.655 18 G HN 0.609 nan 8.290 nan 0.000 0.533 19 K N 0.819 121.145 120.400 -0.122 0.000 2.339 19 K HA 0.655 4.975 4.320 0.000 0.000 0.264 19 K C -2.494 173.973 176.600 -0.222 0.000 0.986 19 K CA -1.631 54.572 56.287 -0.140 0.000 0.866 19 K CB 1.476 33.912 32.500 -0.107 0.000 1.103 19 K HN 0.135 nan 8.250 nan 0.000 0.441 20 P HA 0.223 nan 4.420 nan 0.000 0.266 20 P C -0.575 176.539 177.300 -0.310 0.000 1.195 20 P CA 0.144 63.080 63.100 -0.274 0.000 0.768 20 P CB 0.444 32.019 31.700 -0.209 0.000 0.838 21 N N 1.060 119.521 118.700 -0.399 0.000 3.308 21 N HA 0.326 5.066 4.740 0.000 0.000 0.276 21 N C -1.893 173.457 175.510 -0.267 0.000 1.533 21 N CA -0.428 52.472 53.050 -0.249 0.000 0.878 21 N CB 0.806 39.129 38.487 -0.274 0.000 1.566 21 N HN 0.136 nan 8.380 nan 0.000 0.546 22 Y N 0.153 120.626 120.300 0.290 0.000 2.462 22 Y HA 0.596 5.146 4.550 0.000 0.000 0.346 22 Y C -0.405 175.456 175.900 -0.064 0.000 0.976 22 Y CA -0.813 57.394 58.100 0.178 0.000 1.044 22 Y CB 1.799 40.322 38.460 0.104 0.000 1.230 22 Y HN 0.351 nan 8.280 nan 0.000 0.455 23 L N 4.065 125.105 121.223 -0.305 0.000 2.313 23 L HA 0.593 4.933 4.340 0.000 0.000 0.283 23 L C -1.288 175.305 176.870 -0.462 0.000 1.013 23 L CA -0.550 53.781 54.840 -0.849 0.000 0.816 23 L CB 0.822 41.962 42.059 -1.532 0.000 1.236 23 L HN 0.580 nan 8.230 nan 0.000 0.419 24 N N 3.615 121.969 118.700 -0.577 0.000 2.372 24 N HA 0.401 5.141 4.740 0.000 0.000 0.291 24 N C -1.405 173.777 175.510 -0.547 0.000 1.024 24 N CA -0.291 52.404 53.050 -0.591 0.000 0.873 24 N CB 1.901 39.742 38.487 -1.075 0.000 1.206 24 N HN 0.637 nan 8.380 nan 0.000 0.486 25 c N 4.085 122.556 118.600 -0.216 0.000 2.316 25 c HA 0.442 5.012 4.570 0.000 0.000 0.324 25 c C -0.996 173.212 174.090 0.196 0.000 1.226 25 c CA -0.737 55.585 56.329 -0.012 0.000 1.450 25 c CB -1.271 41.239 42.510 0.001 0.000 2.123 25 c HN 0.658 nan 8.230 nan 0.000 0.454 26 Y N 5.759 126.179 120.300 0.200 0.000 2.342 26 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 26 Y C -0.645 175.511 175.900 0.427 0.000 0.965 26 Y CA -0.619 57.671 58.100 0.317 0.000 1.159 26 Y CB 1.229 39.912 38.460 0.371 0.000 1.157 26 Y HN 0.522 nan 8.280 nan 0.000 0.486 27 V N 9.046 129.046 119.914 0.143 0.000 2.444 27 V HA 0.468 4.588 4.120 0.000 0.000 0.294 27 V C -1.065 175.215 176.094 0.310 0.000 1.022 27 V CA -0.803 61.575 62.300 0.130 0.000 0.850 27 V CB 0.577 32.408 31.823 0.013 0.000 0.992 27 V HN 0.719 nan 8.190 nan 0.000 0.426 28 Y N 0.772 121.111 120.300 0.066 0.000 2.705 28 Y HA 0.805 5.355 4.550 0.000 0.000 0.332 28 Y C 0.804 176.826 175.900 0.202 0.000 1.221 28 Y CA -0.623 57.533 58.100 0.094 0.000 1.059 28 Y CB 1.578 39.841 38.460 -0.329 0.000 1.298 28 Y HN 0.870 nan 8.280 nan 0.000 0.459 29 G N 0.173 109.050 108.800 0.128 0.000 2.148 29 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 29 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 29 G C -0.482 174.479 174.900 0.103 0.000 0.981 29 G CA 0.429 45.562 45.100 0.056 0.000 0.670 29 G HN 1.198 nan 8.290 nan 0.000 0.528 30 F N -0.857 119.139 119.950 0.077 0.000 2.483 30 F HA 0.919 5.446 4.527 0.000 0.000 0.329 30 F C 0.060 176.059 175.800 0.332 0.000 1.064 30 F CA -1.898 56.135 58.000 0.055 0.000 0.986 30 F CB 1.447 40.298 39.000 -0.248 0.000 1.218 30 F HN 0.167 nan 8.300 nan 0.000 0.484 31 H N 1.005 120.330 119.070 0.426 0.000 3.129 31 H HA 0.313 4.869 4.556 0.000 0.000 0.342 31 H C -3.047 172.554 175.328 0.455 0.000 1.092 31 H CA -1.414 54.909 56.048 0.458 0.000 1.310 31 H CB 3.031 32.965 29.762 0.287 0.000 1.932 31 H HN 0.459 nan 8.280 nan 0.000 0.507 32 P HA 0.185 nan 4.420 nan 0.000 0.279 32 P C -2.259 175.046 177.300 0.010 0.000 1.282 32 P CA -1.340 61.781 63.100 0.036 0.000 0.788 32 P CB 0.883 32.609 31.700 0.042 0.000 1.139 33 P HA -0.011 nan 4.420 nan 0.000 0.231 33 P C 0.054 177.303 177.300 -0.085 0.000 1.168 33 P CA 0.891 63.600 63.100 -0.652 0.000 0.779 33 P CB 0.181 31.098 31.700 -1.305 0.000 0.844 34 Q N 0.650 120.422 119.800 -0.048 0.000 2.274 34 Q HA 0.398 4.738 4.340 0.000 0.000 0.280 34 Q C 0.126 176.167 176.000 0.068 0.000 1.047 34 Q CA 0.913 56.705 55.803 -0.019 0.000 0.907 34 Q CB 0.183 28.884 28.738 -0.063 0.000 1.171 34 Q HN 0.232 nan 8.270 nan 0.000 0.381 35 I N 0.116 120.701 120.570 0.025 0.000 2.882 35 I HA 0.253 4.423 4.170 0.000 0.000 0.298 35 I C -1.583 174.508 176.117 -0.044 0.000 1.462 35 I CA -0.443 60.850 61.300 -0.011 0.000 1.000 35 I CB 2.279 40.164 38.000 -0.192 0.000 1.340 35 I HN 0.374 nan 8.210 nan 0.000 0.462 36 E N 6.123 126.289 120.200 -0.058 0.000 2.216 36 E HA 0.612 4.962 4.350 0.000 0.000 0.260 36 E C -1.453 175.112 176.600 -0.057 0.000 0.880 36 E CA -0.318 56.055 56.400 -0.045 0.000 0.765 36 E CB 1.781 31.462 29.700 -0.032 0.000 1.174 36 E HN 0.423 nan 8.360 nan 0.000 0.417 37 I N 3.469 124.012 120.570 -0.046 0.000 2.418 37 I HA 0.499 4.669 4.170 0.000 0.000 0.287 37 I C -0.525 175.579 176.117 -0.021 0.000 1.008 37 I CA -0.723 60.554 61.300 -0.038 0.000 1.104 37 I CB 1.933 39.914 38.000 -0.031 0.000 1.264 37 I HN 0.430 nan 8.210 nan 0.000 0.438 38 D N 7.141 127.530 120.400 -0.018 0.000 2.757 38 D HA 0.461 5.101 4.640 0.000 0.000 0.249 38 D C -0.550 175.744 176.300 -0.010 0.000 1.168 38 D CA -0.363 53.629 54.000 -0.014 0.000 0.870 38 D CB 2.943 43.736 40.800 -0.011 0.000 1.411 38 D HN 0.254 nan 8.370 nan 0.000 0.525 39 L N 1.756 122.969 121.223 -0.016 0.000 2.395 39 L HA 0.453 4.793 4.340 0.000 0.000 0.269 39 L C -0.099 176.780 176.870 0.015 0.000 1.133 39 L CA -0.376 54.457 54.840 -0.012 0.000 0.812 39 L CB 0.676 42.706 42.059 -0.050 0.000 1.125 39 L HN 0.141 nan 8.230 nan 0.000 0.452 40 L N 2.945 124.193 121.223 0.042 0.000 2.370 40 L HA 0.545 4.885 4.340 0.000 0.000 0.266 40 L C -0.492 176.402 176.870 0.040 0.000 1.002 40 L CA -0.774 54.087 54.840 0.035 0.000 0.818 40 L CB 2.093 44.163 42.059 0.018 0.000 1.325 40 L HN 0.475 nan 8.230 nan 0.000 0.418 41 K N 2.680 123.059 120.400 -0.036 0.000 2.425 41 K HA 0.269 4.589 4.320 0.000 0.000 0.259 41 K C -0.546 175.946 176.600 -0.180 0.000 0.978 41 K CA -0.440 55.715 56.287 -0.221 0.000 0.883 41 K CB 0.668 33.076 32.500 -0.153 0.000 1.110 41 K HN 0.671 nan 8.250 nan 0.000 0.436 42 N N 2.926 121.500 118.700 -0.209 0.000 2.727 42 N HA -0.211 4.529 4.740 0.000 0.000 0.249 42 N C 0.476 175.953 175.510 -0.055 0.000 1.048 42 N CA 1.446 54.431 53.050 -0.109 0.000 0.714 42 N CB -1.315 37.113 38.487 -0.099 0.000 0.959 42 N HN 1.097 nan 8.380 nan 0.000 0.544 43 G N -2.766 106.012 108.800 -0.037 0.000 2.148 43 G HA2 -0.164 3.797 3.960 0.000 0.000 0.254 43 G HA3 -0.164 3.797 3.960 0.000 0.000 0.254 43 G C 0.007 174.898 174.900 -0.015 0.000 0.981 43 G CA 1.430 46.521 45.100 -0.015 0.000 0.670 43 G HN 1.119 nan 8.290 nan 0.000 0.528 44 E N -0.953 119.233 120.200 -0.023 0.000 2.256 44 E HA 0.935 5.285 4.350 0.000 0.000 0.267 44 E C -0.124 176.472 176.600 -0.007 0.000 0.892 44 E CA 0.269 56.660 56.400 -0.015 0.000 0.775 44 E CB 0.821 30.511 29.700 -0.018 0.000 1.207 44 E HN 1.656 nan 8.360 nan 0.000 0.420 45 K N 1.610 122.009 120.400 -0.002 0.000 2.383 45 K HA 0.604 4.925 4.320 0.000 0.000 0.286 45 K C 0.388 176.993 176.600 0.008 0.000 1.051 45 K CA 0.182 56.470 56.287 0.002 0.000 0.974 45 K CB -0.819 31.680 32.500 -0.002 0.000 0.968 45 K HN 1.006 nan 8.250 nan 0.000 0.475 46 I N -2.002 118.579 120.570 0.018 0.000 2.676 46 I HA 0.729 4.899 4.170 0.000 0.000 0.309 46 I C 0.642 176.762 176.117 0.004 0.000 0.990 46 I CA -1.321 59.993 61.300 0.024 0.000 1.168 46 I CB 1.657 39.694 38.000 0.062 0.000 1.343 46 I HN 0.571 nan 8.210 nan 0.000 0.482 47 K N 3.197 123.598 120.400 0.001 0.000 2.447 47 K HA 0.449 4.769 4.320 0.000 0.000 0.281 47 K C 0.019 176.592 176.600 -0.044 0.000 1.031 47 K CA 0.151 56.428 56.287 -0.017 0.000 1.019 47 K CB -0.498 31.995 32.500 -0.011 0.000 0.918 47 K HN 0.870 nan 8.250 nan 0.000 0.476 48 S N 0.829 116.490 115.700 -0.065 0.000 2.632 48 S HA 0.687 5.157 4.470 0.000 0.000 0.289 48 S C -0.760 173.762 174.600 -0.130 0.000 1.115 48 S CA -0.923 57.203 58.200 -0.123 0.000 0.889 48 S CB 1.443 64.582 63.200 -0.103 0.000 1.116 48 S HN 0.665 nan 8.310 nan 0.000 0.486 49 E N 0.229 120.296 120.200 -0.222 0.000 2.195 49 E HA 0.410 4.760 4.350 0.000 0.000 0.271 49 E C -1.107 175.475 176.600 -0.031 0.000 0.923 49 E CA -0.545 55.778 56.400 -0.128 0.000 0.790 49 E CB 1.867 31.480 29.700 -0.145 0.000 1.155 49 E HN 0.594 nan 8.360 nan 0.000 0.402 50 Q N 1.910 121.724 119.800 0.024 0.000 2.333 50 Q HA 0.293 4.633 4.340 0.000 0.000 0.267 50 Q C -0.698 175.350 176.000 0.079 0.000 1.012 50 Q CA -0.680 55.161 55.803 0.063 0.000 0.824 50 Q CB 1.449 30.212 28.738 0.042 0.000 1.290 50 Q HN 0.695 nan 8.270 nan 0.000 0.449 51 S N 2.840 118.605 115.700 0.108 0.000 2.580 51 S HA 0.086 4.556 4.470 0.000 0.000 0.266 51 S C -0.043 174.591 174.600 0.057 0.000 1.354 51 S CA -0.567 57.686 58.200 0.088 0.000 1.008 51 S CB 0.517 63.787 63.200 0.118 0.000 0.898 51 S HN 0.584 nan 8.310 nan 0.000 0.555 52 D N 0.600 121.018 120.400 0.031 0.000 2.423 52 D HA 0.192 4.832 4.640 0.000 0.000 0.238 52 D C 0.155 176.447 176.300 -0.012 0.000 1.142 52 D CA -0.272 53.735 54.000 0.011 0.000 0.884 52 D CB 0.161 40.961 40.800 -0.001 0.000 1.199 52 D HN 0.503 nan 8.370 nan 0.000 0.438 53 L N 1.628 122.849 121.223 -0.003 0.000 2.490 53 L HA 0.181 4.521 4.340 0.000 0.000 0.274 53 L C 0.242 177.067 176.870 -0.074 0.000 1.201 53 L CA 0.959 55.795 54.840 -0.008 0.000 0.869 53 L CB 0.527 42.603 42.059 0.029 0.000 1.123 53 L HN 0.273 nan 8.230 nan 0.000 0.484 54 S N 3.374 118.935 115.700 -0.232 0.000 2.794 54 S HA 0.879 5.349 4.470 0.000 0.000 0.299 54 S C -1.248 173.175 174.600 -0.295 0.000 1.179 54 S CA -0.415 57.535 58.200 -0.418 0.000 0.838 54 S CB 0.934 63.710 63.200 -0.707 0.000 1.206 54 S HN 0.558 nan 8.310 nan 0.000 0.523 55 F N -0.699 119.119 119.950 -0.220 0.000 2.668 55 F HA 0.799 5.326 4.527 0.000 0.000 0.309 55 F C -0.312 175.534 175.800 0.076 0.000 1.117 55 F CA -0.927 57.007 58.000 -0.110 0.000 0.951 55 F CB 0.931 39.745 39.000 -0.310 0.000 1.323 55 F HN 0.386 nan 8.300 nan 0.000 0.451 56 S N 0.661 116.562 115.700 0.336 0.000 2.686 56 S HA 0.256 4.726 4.470 0.000 0.000 0.270 56 S C 1.012 175.612 174.600 0.000 0.000 1.194 56 S CA -0.807 57.489 58.200 0.159 0.000 0.990 56 S CB 1.337 64.601 63.200 0.106 0.000 1.029 56 S HN 0.814 nan 8.310 nan 0.000 0.560 57 K N 0.817 121.150 120.400 -0.112 0.000 2.211 57 K HA -0.167 4.154 4.320 0.000 0.000 0.204 57 K C 0.753 177.091 176.600 -0.436 0.000 1.047 57 K CA 1.656 57.780 56.287 -0.271 0.000 0.935 57 K CB -0.197 32.200 32.500 -0.173 0.000 0.728 57 K HN 0.661 nan 8.250 nan 0.000 0.452 58 D N -2.065 118.185 120.400 -0.250 0.000 2.328 58 D HA -0.100 4.540 4.640 0.000 0.000 0.221 58 D C -0.203 176.051 176.300 -0.076 0.000 1.072 58 D CA -0.035 53.861 54.000 -0.173 0.000 0.850 58 D CB -0.443 40.342 40.800 -0.026 0.000 0.922 58 D HN 0.420 nan 8.370 nan 0.000 0.516 59 W N 0.155 121.397 121.300 -0.097 0.000 1.619 59 W HA -0.271 4.389 4.660 0.000 0.000 0.250 59 W C 0.292 176.548 176.519 -0.439 0.000 1.014 59 W CA 0.432 57.571 57.345 -0.345 0.000 0.427 59 W CB -2.472 26.755 29.460 -0.388 0.000 2.027 59 W HN 0.173 nan 8.180 nan 0.000 1.216 60 S N 0.809 116.473 115.700 -0.060 0.000 2.565 60 S HA 0.588 5.058 4.470 0.000 0.000 0.276 60 S C -0.180 174.290 174.600 -0.215 0.000 1.326 60 S CA -0.620 57.512 58.200 -0.113 0.000 1.045 60 S CB 0.798 64.013 63.200 0.025 0.000 0.918 60 S HN 0.064 nan 8.310 nan 0.000 0.505 61 F N 1.811 121.614 119.950 -0.246 0.000 2.380 61 F HA 0.538 5.065 4.527 0.000 0.000 0.325 61 F C 0.314 175.849 175.800 -0.441 0.000 1.136 61 F CA -0.526 57.197 58.000 -0.462 0.000 1.171 61 F CB 0.611 39.067 39.000 -0.907 0.000 1.230 61 F HN 0.770 nan 8.300 nan 0.000 0.554 62 Y N -0.345 119.961 120.300 0.010 0.000 2.571 62 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 62 Y C -2.102 173.973 175.900 0.290 0.000 1.076 62 Y CA -1.763 56.434 58.100 0.161 0.000 1.029 62 Y CB 1.172 39.724 38.460 0.154 0.000 1.308 62 Y HN 0.475 nan 8.280 nan 0.000 0.461 63 L N 3.512 125.035 121.223 0.500 0.000 2.409 63 L HA 0.590 4.930 4.340 0.000 0.000 0.262 63 L C -1.657 175.491 176.870 0.463 0.000 0.992 63 L CA -1.155 53.916 54.840 0.385 0.000 0.817 63 L CB 2.566 44.800 42.059 0.292 0.000 1.350 63 L HN 0.769 nan 8.230 nan 0.000 0.411 64 L N 1.481 122.935 121.223 0.384 0.000 2.325 64 L HA 0.618 4.958 4.340 0.000 0.000 0.281 64 L C -0.577 176.420 176.870 0.211 0.000 1.004 64 L CA 0.287 55.333 54.840 0.343 0.000 0.823 64 L CB 1.875 44.098 42.059 0.274 0.000 1.236 64 L HN 0.496 nan 8.230 nan 0.000 0.415 65 S N 4.314 120.109 115.700 0.159 0.000 2.472 65 S HA 0.714 5.184 4.470 0.000 0.000 0.303 65 S C -1.179 173.467 174.600 0.076 0.000 1.099 65 S CA -0.463 57.792 58.200 0.092 0.000 1.077 65 S CB 0.250 63.477 63.200 0.046 0.000 1.031 65 S HN 0.891 nan 8.310 nan 0.000 0.487 66 H N 0.954 119.988 119.070 -0.061 0.000 3.046 66 H HA 0.798 5.354 4.556 0.000 0.000 0.363 66 H C -1.548 173.757 175.328 -0.038 0.000 1.203 66 H CA -0.825 55.165 56.048 -0.096 0.000 1.169 66 H CB 1.259 30.945 29.762 -0.127 0.000 1.851 66 H HN 0.701 nan 8.280 nan 0.000 0.546 67 A N 2.455 125.189 122.820 -0.144 0.000 2.606 67 A HA 0.391 4.711 4.320 0.000 0.000 0.293 67 A C -0.890 176.785 177.584 0.152 0.000 1.082 67 A CA -0.861 51.123 52.037 -0.089 0.000 0.685 67 A CB 1.735 20.677 19.000 -0.097 0.000 1.284 67 A HN 0.748 nan 8.150 nan 0.000 0.408 68 E N 0.482 120.775 120.200 0.154 0.000 2.338 68 E HA 0.503 4.853 4.350 0.000 0.000 0.272 68 E C -0.900 175.761 176.600 0.102 0.000 1.029 68 E CA 0.290 56.721 56.400 0.052 0.000 0.872 68 E CB 0.735 30.426 29.700 -0.015 0.000 1.015 68 E HN 0.532 nan 8.360 nan 0.000 0.417 69 F N -1.161 118.625 119.950 -0.274 0.000 2.645 69 F HA 0.541 5.068 4.527 0.000 0.000 0.310 69 F C -0.936 174.708 175.800 -0.261 0.000 1.102 69 F CA -1.004 56.826 58.000 -0.283 0.000 0.952 69 F CB 1.816 40.461 39.000 -0.593 0.000 1.326 69 F HN 0.024 nan 8.300 nan 0.000 0.456 70 T N 3.763 118.091 114.554 -0.376 0.000 2.864 70 T HA 0.378 4.728 4.350 0.000 0.000 0.310 70 T C -2.733 171.745 174.700 -0.371 0.000 1.040 70 T CA -1.259 60.579 62.100 -0.436 0.000 0.977 70 T CB 1.128 69.891 68.868 -0.176 0.000 0.976 70 T HN 0.374 nan 8.240 nan 0.000 0.459 71 P HA 0.294 nan 4.420 nan 0.000 0.271 71 P C -0.788 176.547 177.300 0.059 0.000 1.218 71 P CA -0.442 62.581 63.100 -0.129 0.000 0.780 71 P CB 0.689 32.348 31.700 -0.069 0.000 0.901 72 N N -2.008 116.810 118.700 0.196 0.000 2.710 72 N HA 0.181 4.921 4.740 0.000 0.000 0.257 72 N C 0.615 176.212 175.510 0.144 0.000 1.327 72 N CA -0.792 52.334 53.050 0.127 0.000 0.861 72 N CB 0.550 39.087 38.487 0.084 0.000 1.532 72 N HN 0.124 nan 8.380 nan 0.000 0.499 73 S N -1.197 114.557 115.700 0.090 0.000 2.461 73 S HA -0.243 4.227 4.470 0.000 0.000 0.246 73 S C 1.689 176.331 174.600 0.071 0.000 1.007 73 S CA 1.618 59.861 58.200 0.071 0.000 0.976 73 S CB -0.774 62.452 63.200 0.042 0.000 0.763 73 S HN 0.843 nan 8.310 nan 0.000 0.508 74 K N 1.121 121.566 120.400 0.076 0.000 2.141 74 K HA 0.199 4.519 4.320 0.000 0.000 0.202 74 K C 0.706 177.341 176.600 0.058 0.000 1.045 74 K CA 0.969 57.289 56.287 0.055 0.000 0.971 74 K CB -0.776 31.748 32.500 0.039 0.000 0.795 74 K HN 0.541 nan 8.250 nan 0.000 0.459 75 D N 1.008 121.459 120.400 0.086 0.000 2.350 75 D HA 0.128 4.769 4.640 0.000 0.000 0.249 75 D C -0.538 175.797 176.300 0.058 0.000 1.119 75 D CA 0.018 54.028 54.000 0.017 0.000 0.886 75 D CB 1.462 42.247 40.800 -0.025 0.000 1.195 75 D HN 0.461 nan 8.370 nan 0.000 0.437 76 Q N 1.642 121.407 119.800 -0.059 0.000 2.245 76 Q HA 0.346 4.686 4.340 0.000 0.000 0.256 76 Q C -1.506 174.424 176.000 -0.116 0.000 0.942 76 Q CA -0.655 55.175 55.803 0.044 0.000 0.896 76 Q CB 0.963 29.725 28.738 0.041 0.000 1.272 76 Q HN 0.401 nan 8.270 nan 0.000 0.442 77 Y N 0.606 121.061 120.300 0.258 0.000 2.462 77 Y HA 0.461 5.011 4.550 0.000 0.000 0.346 77 Y C -0.032 175.968 175.900 0.165 0.000 0.976 77 Y CA -0.354 57.857 58.100 0.184 0.000 1.044 77 Y CB 2.454 41.004 38.460 0.151 0.000 1.230 77 Y HN 0.763 nan 8.280 nan 0.000 0.455 78 S N 0.583 116.412 115.700 0.216 0.000 2.685 78 S HA 0.714 5.184 4.470 0.000 0.000 0.282 78 S C -1.634 173.017 174.600 0.085 0.000 1.159 78 S CA -0.877 57.414 58.200 0.152 0.000 0.833 78 S CB 1.714 64.978 63.200 0.106 0.000 1.151 78 S HN 0.822 nan 8.310 nan 0.000 0.485 79 c N 1.314 119.955 118.600 0.068 0.000 2.441 79 c HA 0.810 5.380 4.570 0.000 0.000 0.318 79 c C -0.384 173.722 174.090 0.027 0.000 1.222 79 c CA -0.377 55.973 56.329 0.034 0.000 1.474 79 c CB 0.629 43.160 42.510 0.035 0.000 2.125 79 c HN 1.008 nan 8.230 nan 0.000 0.479 80 R N 4.663 125.169 120.500 0.009 0.000 2.437 80 R HA 0.786 5.126 4.340 0.000 0.000 0.310 80 R C -1.832 174.457 176.300 -0.019 0.000 0.955 80 R CA -0.350 55.750 56.100 -0.000 0.000 0.851 80 R CB 1.582 31.882 30.300 0.001 0.000 1.161 80 R HN 0.639 nan 8.270 nan 0.000 0.446 81 V N 3.325 123.221 119.914 -0.029 0.000 2.483 81 V HA 0.305 4.425 4.120 0.000 0.000 0.297 81 V C -0.593 175.475 176.094 -0.044 0.000 1.027 81 V CA -0.938 61.327 62.300 -0.060 0.000 0.855 81 V CB 1.702 33.463 31.823 -0.103 0.000 0.995 81 V HN 0.549 nan 8.190 nan 0.000 0.424 82 K N 3.550 123.927 120.400 -0.039 0.000 2.213 82 K HA 0.620 4.940 4.320 0.000 0.000 0.270 82 K C -0.713 175.902 176.600 0.025 0.000 1.002 82 K CA -0.672 55.607 56.287 -0.013 0.000 0.868 82 K CB 1.373 33.861 32.500 -0.021 0.000 1.093 82 K HN 0.866 nan 8.250 nan 0.000 0.454 83 H N 0.453 119.468 119.070 -0.091 0.000 3.046 83 H HA 0.223 4.779 4.556 0.000 0.000 0.363 83 H C 0.730 176.032 175.328 -0.043 0.000 1.203 83 H CA -0.484 55.511 56.048 -0.090 0.000 1.169 83 H CB 2.182 31.865 29.762 -0.131 0.000 1.851 83 H HN 0.372 nan 8.280 nan 0.000 0.546 84 V N 3.467 123.088 119.914 -0.487 0.000 2.453 84 V HA -0.238 3.882 4.120 0.000 0.000 0.252 84 V C 2.028 178.051 176.094 -0.118 0.000 1.068 84 V CA 3.086 65.218 62.300 -0.280 0.000 1.070 84 V CB -0.564 31.080 31.823 -0.299 0.000 0.664 84 V HN 0.912 nan 8.190 nan 0.000 0.461 85 T N -2.250 112.293 114.554 -0.018 0.000 3.148 85 T HA 0.195 4.545 4.350 0.000 0.000 0.253 85 T C 0.470 175.222 174.700 0.086 0.000 1.134 85 T CA 0.118 62.281 62.100 0.105 0.000 1.051 85 T CB -0.406 68.603 68.868 0.235 0.000 0.959 85 T HN 0.379 nan 8.240 nan 0.000 0.525 86 L N 1.702 122.966 121.223 0.068 0.000 2.298 86 L HA 0.446 4.786 4.340 0.000 0.000 0.284 86 L C 1.194 178.073 176.870 0.016 0.000 1.013 86 L CA -0.926 53.940 54.840 0.042 0.000 0.824 86 L CB 1.646 43.731 42.059 0.043 0.000 1.221 86 L HN -0.089 nan 8.230 nan 0.000 0.418 87 E N 2.125 122.333 120.200 0.012 0.000 2.070 87 E HA -0.188 4.162 4.350 0.000 0.000 0.197 87 E C 0.796 177.397 176.600 0.001 0.000 1.004 87 E CA 1.473 57.876 56.400 0.005 0.000 0.805 87 E CB 0.137 29.840 29.700 0.006 0.000 0.744 87 E HN 0.744 nan 8.360 nan 0.000 0.451 88 Q N 0.715 120.517 119.800 0.004 0.000 2.423 88 Q HA 0.482 4.822 4.340 0.000 0.000 0.278 88 Q C -2.701 173.300 176.000 0.002 0.000 1.097 88 Q CA -2.008 53.796 55.803 0.001 0.000 0.809 88 Q CB 0.772 29.511 28.738 0.002 0.000 1.391 88 Q HN -0.141 nan 8.270 nan 0.000 0.428 89 P HA 0.118 nan 4.420 nan 0.000 0.262 89 P C -0.742 176.557 177.300 -0.001 0.000 1.182 89 P CA 0.024 63.121 63.100 -0.004 0.000 0.761 89 P CB 0.426 32.123 31.700 -0.006 0.000 0.795 90 R N 3.218 123.715 120.500 -0.005 0.000 2.312 90 R HA 0.463 4.803 4.340 0.000 0.000 0.311 90 R C -0.679 175.623 176.300 0.003 0.000 1.004 90 R CA -0.675 55.424 56.100 -0.001 0.000 0.902 90 R CB 0.269 30.564 30.300 -0.008 0.000 1.073 90 R HN 0.349 nan 8.270 nan 0.000 0.457 91 I N 4.299 124.878 120.570 0.014 0.000 2.378 91 I HA 0.265 4.435 4.170 0.000 0.000 0.291 91 I C -0.626 175.514 176.117 0.039 0.000 0.992 91 I CA -0.657 60.658 61.300 0.025 0.000 1.154 91 I CB 2.015 40.031 38.000 0.027 0.000 1.315 91 I HN 0.199 nan 8.210 nan 0.000 0.448 92 V N 5.379 125.326 119.914 0.055 0.000 2.409 92 V HA 0.642 4.762 4.120 0.000 0.000 0.291 92 V C 0.465 176.625 176.094 0.110 0.000 1.020 92 V CA -0.850 61.497 62.300 0.079 0.000 0.848 92 V CB 1.183 33.060 31.823 0.090 0.000 0.990 92 V HN 0.781 nan 8.190 nan 0.000 0.430 93 K N 3.530 123.999 120.400 0.116 0.000 2.174 93 K HA 0.329 4.649 4.320 0.000 0.000 0.275 93 K C -0.590 176.148 176.600 0.229 0.000 1.015 93 K CA -0.650 55.730 56.287 0.156 0.000 0.933 93 K CB 0.581 33.148 32.500 0.112 0.000 1.025 93 K HN 0.782 nan 8.250 nan 0.000 0.463 94 W N 3.377 124.730 121.300 0.087 0.000 2.489 94 W HA 0.182 4.842 4.660 0.001 0.000 0.327 94 W C -0.464 176.121 176.519 0.111 0.000 1.436 94 W CA 0.012 57.414 57.345 0.094 0.000 1.315 94 W CB 0.518 30.033 29.460 0.092 0.000 1.373 94 W HN 0.668 nan 8.180 nan 0.000 0.557 95 D N 6.886 127.165 120.400 -0.201 0.000 2.485 95 D HA 0.081 4.721 4.640 0.000 0.000 0.229 95 D C 1.564 177.470 176.300 -0.656 0.000 1.101 95 D CA -0.245 53.549 54.000 -0.343 0.000 0.906 95 D CB 0.604 41.335 40.800 -0.114 0.000 1.019 95 D HN 0.625 nan 8.370 nan 0.000 0.516 96 R N 1.802 121.550 120.500 -1.253 0.000 2.165 96 R HA -0.188 4.152 4.340 0.000 0.000 0.254 96 R C 0.261 176.339 176.300 -0.369 0.000 1.153 96 R CA 0.772 56.187 56.100 -1.142 0.000 0.971 96 R CB -0.481 29.189 30.300 -1.050 0.000 0.878 96 R HN 0.242 nan 8.270 nan 0.000 0.449 97 D N 0.000 120.233 120.400 -0.278 0.000 6.856 97 D HA 0.000 4.640 4.640 0.000 0.000 0.175 97 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 97 D CB 0.000 40.740 40.800 -0.101 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683