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 3g08_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.141 176.000 0.236 0.000 1.003 2 Q CA 0.000 55.964 55.803 0.268 0.000 1.022 2 Q CB 0.000 28.866 28.738 0.213 0.000 1.108 3 K N 1.134 121.718 120.400 0.308 0.000 2.378 3 K HA 0.581 4.896 4.320 -0.009 0.000 0.252 3 K C -1.006 175.715 176.600 0.202 0.000 0.931 3 K CA -0.753 55.664 56.287 0.217 0.000 0.794 3 K CB 2.273 34.887 32.500 0.190 0.000 1.181 3 K HN 0.398 nan 8.250 nan 0.000 0.425 4 T N 4.546 119.180 114.554 0.133 0.000 2.832 4 T HA 0.204 4.549 4.350 -0.009 0.000 0.296 4 T C -2.264 172.462 174.700 0.044 0.000 0.968 4 T CA -1.293 60.857 62.100 0.083 0.000 1.107 4 T CB 0.599 69.516 68.868 0.082 0.000 0.916 4 T HN 0.352 nan 8.240 nan 0.000 0.517 5 P HA 0.130 nan 4.420 nan 0.000 0.271 5 P C -0.723 176.592 177.300 0.024 0.000 1.216 5 P CA -0.502 62.598 63.100 0.001 0.000 0.776 5 P CB 0.668 32.236 31.700 -0.219 0.000 0.881 6 Q N 2.204 122.036 119.800 0.055 0.000 2.245 6 Q HA 0.572 4.906 4.340 -0.009 0.000 0.256 6 Q C -0.039 175.979 176.000 0.030 0.000 0.942 6 Q CA -0.535 55.292 55.803 0.039 0.000 0.896 6 Q CB 1.669 30.430 28.738 0.037 0.000 1.272 6 Q HN 0.473 nan 8.270 nan 0.000 0.442 7 I N 1.646 122.243 120.570 0.046 0.000 2.499 7 I HA 0.303 4.468 4.170 -0.009 0.000 0.288 7 I C -0.507 175.682 176.117 0.120 0.000 1.048 7 I CA -0.529 60.810 61.300 0.065 0.000 1.062 7 I CB 1.958 39.982 38.000 0.041 0.000 1.238 7 I HN 0.311 nan 8.210 nan 0.000 0.426 8 Q N 5.100 125.018 119.800 0.196 0.000 2.337 8 Q HA 0.668 5.003 4.340 -0.009 0.000 0.270 8 Q C -1.415 174.815 176.000 0.384 0.000 1.043 8 Q CA -0.800 55.172 55.803 0.281 0.000 0.794 8 Q CB 3.530 32.445 28.738 0.295 0.000 1.281 8 Q HN 0.382 nan 8.270 nan 0.000 0.446 9 V N 3.403 123.528 119.914 0.351 0.000 2.495 9 V HA 0.648 4.763 4.120 -0.009 0.000 0.298 9 V C -1.163 175.179 176.094 0.413 0.000 1.031 9 V CA -0.739 61.712 62.300 0.251 0.000 0.871 9 V CB 0.606 32.535 31.823 0.177 0.000 0.988 9 V HN 0.732 nan 8.190 nan 0.000 0.432 10 Y N 1.340 121.666 120.300 0.043 0.000 2.624 10 Y HA 0.760 5.305 4.550 -0.008 0.000 0.334 10 Y C -0.273 175.574 175.900 -0.089 0.000 1.155 10 Y CA -1.397 56.755 58.100 0.085 0.000 1.046 10 Y CB 1.069 39.578 38.460 0.080 0.000 1.316 10 Y HN 0.573 nan 8.280 nan 0.000 0.457 11 S N 0.960 116.730 115.700 0.117 0.000 2.578 11 S HA 0.460 4.925 4.470 -0.009 0.000 0.283 11 S C 0.771 175.393 174.600 0.037 0.000 1.195 11 S CA -0.623 57.567 58.200 -0.017 0.000 1.050 11 S CB 2.072 65.371 63.200 0.166 0.000 1.012 11 S HN 0.934 nan 8.310 nan 0.000 0.511 12 R N 1.217 121.658 120.500 -0.097 0.000 2.075 12 R HA 0.022 4.357 4.340 -0.009 0.000 0.232 12 R C 0.317 176.417 176.300 -0.334 0.000 1.126 12 R CA 1.626 57.568 56.100 -0.263 0.000 0.963 12 R CB -0.406 29.614 30.300 -0.466 0.000 0.858 12 R HN 0.845 nan 8.270 nan 0.000 0.435 13 H N -1.197 117.915 119.070 0.070 0.000 2.771 13 H HA 0.390 4.941 4.556 -0.009 0.000 0.367 13 H C -2.331 173.054 175.328 0.095 0.000 1.172 13 H CA -2.803 53.281 56.048 0.061 0.000 1.186 13 H CB 1.026 30.803 29.762 0.026 0.000 1.790 13 H HN -0.069 nan 8.280 nan 0.000 0.556 14 P HA 0.015 nan 4.420 nan 0.000 0.262 14 P C -2.410 174.994 177.300 0.173 0.000 1.182 14 P CA -0.749 62.454 63.100 0.172 0.000 0.761 14 P CB -0.307 31.463 31.700 0.116 0.000 0.795 15 P HA 0.172 nan 4.420 nan 0.000 0.276 15 P C -0.633 176.739 177.300 0.120 0.000 1.235 15 P CA 0.238 63.469 63.100 0.219 0.000 0.772 15 P CB 0.902 32.867 31.700 0.441 0.000 0.871 16 E N 2.083 122.316 120.200 0.055 0.000 2.246 16 E HA 0.232 4.577 4.350 -0.009 0.000 0.266 16 E C -0.503 176.103 176.600 0.010 0.000 0.880 16 E CA -0.927 55.491 56.400 0.030 0.000 0.762 16 E CB 1.184 30.887 29.700 0.005 0.000 1.180 16 E HN 0.335 nan 8.360 nan 0.000 0.416 17 N N 1.235 119.953 118.700 0.029 0.000 2.359 17 N HA 0.007 4.742 4.740 -0.009 0.000 0.261 17 N C 1.046 176.556 175.510 -0.000 0.000 1.267 17 N CA 1.511 54.576 53.050 0.026 0.000 0.864 17 N CB 0.942 39.454 38.487 0.043 0.000 1.063 17 N HN 0.940 nan 8.380 nan 0.000 0.474 18 G N 1.226 110.018 108.800 -0.013 0.000 2.179 18 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.260 18 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.260 18 G C 0.231 175.101 174.900 -0.049 0.000 0.977 18 G CA 0.481 45.568 45.100 -0.022 0.000 0.641 18 G HN 0.640 nan 8.290 nan 0.000 0.533 19 K N 1.282 121.636 120.400 -0.076 0.000 2.235 19 K HA 0.569 4.884 4.320 -0.009 0.000 0.266 19 K C -2.520 173.988 176.600 -0.153 0.000 0.980 19 K CA -2.316 53.916 56.287 -0.092 0.000 0.849 19 K CB 1.657 34.112 32.500 -0.075 0.000 1.098 19 K HN -0.033 nan 8.250 nan 0.000 0.445 20 P HA 0.055 nan 4.420 nan 0.000 0.266 20 P C -1.012 176.202 177.300 -0.144 0.000 1.195 20 P CA -0.081 62.931 63.100 -0.146 0.000 0.768 20 P CB 0.608 32.263 31.700 -0.075 0.000 0.838 21 N N 1.812 120.407 118.700 -0.176 0.000 3.344 21 N HA 0.509 5.243 4.740 -0.009 0.000 0.296 21 N C -1.656 173.948 175.510 0.156 0.000 1.571 21 N CA -0.545 52.492 53.050 -0.023 0.000 0.844 21 N CB 1.244 39.577 38.487 -0.257 0.000 1.718 21 N HN 0.115 nan 8.380 nan 0.000 0.589 22 I N 1.554 122.272 120.570 0.247 0.000 2.533 22 I HA 0.360 4.525 4.170 -0.009 0.000 0.290 22 I C -0.919 175.188 176.117 -0.016 0.000 1.056 22 I CA -0.803 60.595 61.300 0.163 0.000 1.057 22 I CB 2.292 40.316 38.000 0.039 0.000 1.240 22 I HN 0.318 nan 8.210 nan 0.000 0.423 23 L N 7.282 128.277 121.223 -0.381 0.000 2.296 23 L HA 0.525 4.860 4.340 -0.009 0.000 0.286 23 L C -0.639 175.909 176.870 -0.537 0.000 1.023 23 L CA -0.070 54.264 54.840 -0.842 0.000 0.812 23 L CB 0.875 41.939 42.059 -1.659 0.000 1.223 23 L HN 0.469 nan 8.230 nan 0.000 0.421 24 N N 3.367 121.690 118.700 -0.629 0.000 2.443 24 N HA 0.406 5.141 4.740 -0.009 0.000 0.295 24 N C -1.294 173.902 175.510 -0.523 0.000 1.076 24 N CA -0.312 52.360 53.050 -0.629 0.000 0.919 24 N CB 1.841 39.614 38.487 -1.189 0.000 1.176 24 N HN 0.615 nan 8.380 nan 0.000 0.487 25 c N 3.712 122.178 118.600 -0.225 0.000 2.383 25 c HA 0.420 4.985 4.570 -0.009 0.000 0.330 25 c C -1.172 173.010 174.090 0.153 0.000 1.168 25 c CA -0.756 55.549 56.329 -0.041 0.000 1.374 25 c CB -1.212 41.270 42.510 -0.048 0.000 2.014 25 c HN 0.661 nan 8.230 nan 0.000 0.439 26 Y N 5.655 126.034 120.300 0.132 0.000 2.331 26 Y HA 0.683 5.227 4.550 -0.009 0.000 0.338 26 Y C -0.601 175.414 175.900 0.191 0.000 0.976 26 Y CA -0.645 57.580 58.100 0.209 0.000 1.137 26 Y CB 1.362 40.025 38.460 0.339 0.000 1.172 26 Y HN 0.535 nan 8.280 nan 0.000 0.478 27 V N 6.594 126.482 119.914 -0.043 0.000 2.409 27 V HA 0.595 4.710 4.120 -0.009 0.000 0.291 27 V C -0.157 175.952 176.094 0.026 0.000 1.020 27 V CA -0.388 61.901 62.300 -0.018 0.000 0.848 27 V CB 1.450 33.280 31.823 0.011 0.000 0.990 27 V HN 0.898 nan 8.190 nan 0.000 0.430 28 T N 0.915 115.485 114.554 0.027 0.000 2.864 28 T HA 0.560 4.905 4.350 -0.009 0.000 0.289 28 T C -0.248 174.551 174.700 0.166 0.000 1.082 28 T CA -0.590 61.525 62.100 0.025 0.000 1.009 28 T CB 1.981 70.725 68.868 -0.208 0.000 1.234 28 T HN 0.412 nan 8.240 nan 0.000 0.526 29 Q N -0.628 119.201 119.800 0.048 0.000 2.503 29 Q HA -0.139 4.195 4.340 -0.009 0.000 0.267 29 Q C -0.531 175.542 176.000 0.121 0.000 1.030 29 Q CA 0.832 56.667 55.803 0.054 0.000 1.041 29 Q CB -2.402 26.368 28.738 0.055 0.000 1.406 29 Q HN 0.818 nan 8.270 nan 0.000 0.524 30 F N -1.385 118.607 119.950 0.069 0.000 2.541 30 F HA 0.836 5.359 4.527 -0.008 0.000 0.331 30 F C -0.037 175.936 175.800 0.288 0.000 1.057 30 F CA -1.311 56.694 58.000 0.008 0.000 0.975 30 F CB 1.452 40.253 39.000 -0.332 0.000 1.246 30 F HN 0.050 nan 8.300 nan 0.000 0.484 31 H N 0.666 119.978 119.070 0.403 0.000 3.140 31 H HA 0.394 4.945 4.556 -0.009 0.000 0.336 31 H C -3.155 172.465 175.328 0.485 0.000 1.142 31 H CA -1.493 54.817 56.048 0.438 0.000 1.308 31 H CB 2.585 32.521 29.762 0.289 0.000 1.970 31 H HN 0.509 nan 8.280 nan 0.000 0.521 32 P HA 0.133 nan 4.420 nan 0.000 0.275 32 P C -2.285 174.898 177.300 -0.195 0.000 1.266 32 P CA -1.324 61.488 63.100 -0.480 0.000 0.793 32 P CB 0.703 32.271 31.700 -0.221 0.000 1.074 33 P HA -0.065 nan 4.420 nan 0.000 0.241 33 P C 0.182 177.224 177.300 -0.430 0.000 1.191 33 P CA 1.021 63.578 63.100 -0.905 0.000 0.771 33 P CB -0.218 30.418 31.700 -1.773 0.000 0.929 34 H N 0.957 119.975 119.070 -0.086 0.000 2.955 34 H HA 0.338 4.889 4.556 -0.008 0.000 0.290 34 H C 0.410 175.718 175.328 -0.033 0.000 1.047 34 H CA 0.272 56.275 56.048 -0.074 0.000 1.484 34 H CB 0.624 30.314 29.762 -0.120 0.000 1.501 34 H HN 0.167 nan 8.280 nan 0.000 0.521 35 I N 1.838 122.418 120.570 0.017 0.000 2.908 35 I HA 0.172 4.337 4.170 -0.009 0.000 0.300 35 I C -1.170 174.904 176.117 -0.072 0.000 1.385 35 I CA -0.610 60.652 61.300 -0.064 0.000 1.004 35 I CB 2.943 40.744 38.000 -0.332 0.000 1.309 35 I HN 0.537 nan 8.210 nan 0.000 0.449 36 E N 6.881 127.035 120.200 -0.077 0.000 2.199 36 E HA 0.587 4.932 4.350 -0.009 0.000 0.265 36 E C -1.775 174.777 176.600 -0.079 0.000 0.882 36 E CA -0.618 55.744 56.400 -0.064 0.000 0.759 36 E CB 1.755 31.428 29.700 -0.045 0.000 1.148 36 E HN 0.499 nan 8.360 nan 0.000 0.412 37 I N 3.805 124.332 120.570 -0.071 0.000 2.418 37 I HA 0.262 4.427 4.170 -0.009 0.000 0.287 37 I C -0.507 175.575 176.117 -0.058 0.000 1.008 37 I CA -0.548 60.709 61.300 -0.072 0.000 1.104 37 I CB 1.911 39.870 38.000 -0.068 0.000 1.264 37 I HN 0.441 nan 8.210 nan 0.000 0.438 38 Q N 6.388 126.152 119.800 -0.060 0.000 2.365 38 Q HA 0.666 5.000 4.340 -0.009 0.000 0.269 38 Q C -1.128 174.832 176.000 -0.066 0.000 1.061 38 Q CA -0.783 54.986 55.803 -0.057 0.000 0.816 38 Q CB 3.279 31.986 28.738 -0.052 0.000 1.325 38 Q HN 0.542 nan 8.270 nan 0.000 0.446 39 M N 2.879 122.440 119.600 -0.064 0.000 2.404 39 M HA 0.535 5.010 4.480 -0.009 0.000 0.338 39 M C -1.048 175.226 176.300 -0.043 0.000 1.150 39 M CA -0.554 54.706 55.300 -0.068 0.000 1.016 39 M CB 1.278 33.826 32.600 -0.087 0.000 1.672 39 M HN 0.361 nan 8.290 nan 0.000 0.448 40 L N 2.280 123.479 121.223 -0.040 0.000 2.381 40 L HA 0.622 4.957 4.340 -0.009 0.000 0.268 40 L C -0.536 176.314 176.870 -0.033 0.000 0.997 40 L CA -0.806 54.008 54.840 -0.043 0.000 0.818 40 L CB 2.128 44.133 42.059 -0.089 0.000 1.310 40 L HN 0.622 nan 8.230 nan 0.000 0.416 41 K N 2.845 123.198 120.400 -0.079 0.000 2.358 41 K HA 0.302 4.617 4.320 -0.009 0.000 0.260 41 K C -0.385 176.104 176.600 -0.185 0.000 0.956 41 K CA -0.500 55.628 56.287 -0.266 0.000 0.834 41 K CB 0.814 33.220 32.500 -0.156 0.000 1.102 41 K HN 0.666 nan 8.250 nan 0.000 0.431 42 N N 3.098 121.676 118.700 -0.203 0.000 2.710 42 N HA -0.228 4.507 4.740 -0.009 0.000 0.249 42 N C 0.542 176.038 175.510 -0.023 0.000 1.059 42 N CA 1.533 54.538 53.050 -0.075 0.000 0.720 42 N CB -1.284 37.161 38.487 -0.069 0.000 0.983 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -3.067 105.725 108.800 -0.014 0.000 2.179 43 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.260 43 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.260 43 G C 0.149 175.040 174.900 -0.015 0.000 0.977 43 G CA 1.401 46.503 45.100 0.002 0.000 0.641 43 G HN 1.027 nan 8.290 nan 0.000 0.533 44 K N 0.498 120.882 120.400 -0.026 0.000 2.164 44 K HA 0.812 5.127 4.320 -0.009 0.000 0.258 44 K C 0.326 176.912 176.600 -0.023 0.000 0.951 44 K CA -0.051 56.224 56.287 -0.020 0.000 0.844 44 K CB 0.976 33.467 32.500 -0.014 0.000 1.099 44 K HN 0.601 nan 8.250 nan 0.000 0.435 45 K N 1.992 122.380 120.400 -0.020 0.000 2.484 45 K HA 0.132 4.446 4.320 -0.009 0.000 0.280 45 K C -0.482 176.111 176.600 -0.011 0.000 1.013 45 K CA -0.007 56.267 56.287 -0.021 0.000 1.029 45 K CB -0.012 32.475 32.500 -0.022 0.000 0.902 45 K HN 0.605 nan 8.250 nan 0.000 0.481 46 I N 8.096 128.661 120.570 -0.009 0.000 2.416 46 I HA 0.071 4.236 4.170 -0.009 0.000 0.288 46 I C -1.207 174.902 176.117 -0.012 0.000 1.051 46 I CA -1.816 59.487 61.300 0.004 0.000 1.375 46 I CB 1.341 39.351 38.000 0.017 0.000 1.407 46 I HN 0.663 nan 8.210 nan 0.000 0.516 47 P HA -0.048 nan 4.420 nan 0.000 0.221 47 P C 0.299 177.584 177.300 -0.026 0.000 1.155 47 P CA 0.901 63.992 63.100 -0.015 0.000 0.812 47 P CB 0.132 31.828 31.700 -0.007 0.000 0.801 48 K N 1.217 121.600 120.400 -0.028 0.000 2.296 48 K HA 0.512 4.827 4.320 -0.009 0.000 0.257 48 K C -0.638 175.913 176.600 -0.082 0.000 1.088 48 K CA -0.492 55.767 56.287 -0.046 0.000 0.980 48 K CB 0.020 32.500 32.500 -0.033 0.000 1.430 48 K HN -0.085 nan 8.250 nan 0.000 0.441 49 V N 2.756 122.610 119.914 -0.100 0.000 2.487 49 V HA 0.399 4.513 4.120 -0.009 0.000 0.298 49 V C -0.432 175.552 176.094 -0.183 0.000 1.028 49 V CA -1.105 61.103 62.300 -0.154 0.000 0.860 49 V CB 1.713 33.467 31.823 -0.115 0.000 0.991 49 V HN 0.808 nan 8.190 nan 0.000 0.427 50 E N 4.479 124.479 120.200 -0.333 0.000 2.242 50 E HA 0.565 4.910 4.350 -0.009 0.000 0.275 50 E C -0.822 175.681 176.600 -0.162 0.000 1.002 50 E CA -0.494 55.734 56.400 -0.288 0.000 0.841 50 E CB 1.822 31.239 29.700 -0.472 0.000 1.109 50 E HN 0.433 nan 8.360 nan 0.000 0.394 51 M N 1.097 120.678 119.600 -0.031 0.000 2.393 51 M HA 0.235 4.710 4.480 -0.009 0.000 0.316 51 M C 0.340 176.693 176.300 0.089 0.000 1.087 51 M CA -0.856 54.470 55.300 0.043 0.000 0.937 51 M CB 1.629 34.248 32.600 0.030 0.000 1.668 51 M HN 0.431 nan 8.290 nan 0.000 0.438 52 S N 0.921 116.700 115.700 0.132 0.000 2.608 52 S HA 0.255 4.720 4.470 -0.009 0.000 0.261 52 S C -0.196 174.458 174.600 0.091 0.000 1.314 52 S CA -0.596 57.677 58.200 0.121 0.000 0.992 52 S CB 0.572 63.865 63.200 0.155 0.000 0.935 52 S HN 0.604 nan 8.310 nan 0.000 0.564 53 D N 1.029 121.470 120.400 0.068 0.000 2.414 53 D HA 0.105 4.740 4.640 -0.009 0.000 0.242 53 D C 0.176 176.497 176.300 0.035 0.000 1.129 53 D CA 0.261 54.288 54.000 0.045 0.000 0.885 53 D CB 0.426 41.242 40.800 0.027 0.000 1.198 53 D HN 0.582 nan 8.370 nan 0.000 0.437 54 M N 1.453 121.074 119.600 0.036 0.000 2.248 54 M HA 0.067 4.542 4.480 -0.009 0.000 0.337 54 M C 0.321 176.587 176.300 -0.057 0.000 1.121 54 M CA 0.667 55.982 55.300 0.024 0.000 1.155 54 M CB 0.668 33.314 32.600 0.077 0.000 1.514 54 M HN 0.297 nan 8.290 nan 0.000 0.452 55 S N 2.547 118.077 115.700 -0.283 0.000 2.794 55 S HA 0.893 5.357 4.470 -0.009 0.000 0.299 55 S C -1.579 172.686 174.600 -0.559 0.000 1.179 55 S CA -0.786 57.120 58.200 -0.488 0.000 0.838 55 S CB 1.279 64.070 63.200 -0.681 0.000 1.206 55 S HN 0.593 nan 8.310 nan 0.000 0.523 56 F N -0.536 119.121 119.950 -0.488 0.000 2.645 56 F HA 0.841 5.363 4.527 -0.008 0.000 0.310 56 F C -0.356 175.421 175.800 -0.038 0.000 1.102 56 F CA -0.866 56.904 58.000 -0.383 0.000 0.952 56 F CB 0.924 39.519 39.000 -0.675 0.000 1.326 56 F HN 0.381 nan 8.300 nan 0.000 0.456 57 S N 0.107 115.985 115.700 0.296 0.000 2.707 57 S HA 0.496 4.961 4.470 -0.009 0.000 0.276 57 S C 1.366 175.932 174.600 -0.056 0.000 1.179 57 S CA -0.140 58.142 58.200 0.135 0.000 0.992 57 S CB 1.349 64.597 63.200 0.079 0.000 1.030 57 S HN 1.025 nan 8.310 nan 0.000 0.554 58 K N 1.100 121.407 120.400 -0.154 0.000 2.127 58 K HA -0.210 4.105 4.320 -0.009 0.000 0.208 58 K C 1.101 177.441 176.600 -0.433 0.000 1.047 58 K CA 2.267 58.377 56.287 -0.294 0.000 0.927 58 K CB -1.414 30.976 32.500 -0.183 0.000 0.716 58 K HN 0.855 nan 8.250 nan 0.000 0.450 59 D N -3.292 116.971 120.400 -0.229 0.000 2.336 59 D HA -0.015 4.620 4.640 -0.009 0.000 0.229 59 D C 0.306 176.599 176.300 -0.012 0.000 1.061 59 D CA 0.211 54.142 54.000 -0.115 0.000 0.875 59 D CB -0.625 40.163 40.800 -0.019 0.000 0.904 59 D HN 0.723 nan 8.370 nan 0.000 0.525 60 W N -0.090 121.150 121.300 -0.100 0.000 1.446 60 W HA -0.302 4.355 4.660 -0.005 0.000 0.238 60 W C 0.544 176.775 176.519 -0.480 0.000 0.976 60 W CA 0.615 57.754 57.345 -0.343 0.000 0.404 60 W CB -2.413 26.809 29.460 -0.397 0.000 1.980 60 W HN 0.209 nan 8.180 nan 0.000 1.274 61 S N 0.793 116.429 115.700 -0.107 0.000 2.585 61 S HA 0.555 5.020 4.470 -0.009 0.000 0.273 61 S C -0.181 174.250 174.600 -0.282 0.000 1.339 61 S CA -0.584 57.516 58.200 -0.167 0.000 1.028 61 S CB 0.775 63.949 63.200 -0.043 0.000 0.906 61 S HN 0.072 nan 8.310 nan 0.000 0.528 62 F N 1.703 121.444 119.950 -0.348 0.000 2.371 62 F HA 0.562 5.085 4.527 -0.007 0.000 0.329 62 F C 0.263 175.712 175.800 -0.585 0.000 1.107 62 F CA -0.410 57.236 58.000 -0.591 0.000 1.137 62 F CB 0.816 39.214 39.000 -1.004 0.000 1.214 62 F HN 0.769 nan 8.300 nan 0.000 0.536 63 Y N 0.645 120.883 120.300 -0.103 0.000 2.597 63 Y HA 0.825 5.370 4.550 -0.008 0.000 0.340 63 Y C -1.588 174.441 175.900 0.215 0.000 1.097 63 Y CA -1.870 56.240 58.100 0.017 0.000 1.037 63 Y CB 1.482 39.908 38.460 -0.056 0.000 1.305 63 Y HN 0.624 nan 8.280 nan 0.000 0.463 64 I N 2.291 123.125 120.570 0.441 0.000 2.828 64 I HA 0.516 4.681 4.170 -0.009 0.000 0.295 64 I C -2.317 174.058 176.117 0.430 0.000 1.459 64 I CA -1.110 60.417 61.300 0.378 0.000 1.015 64 I CB 2.283 40.455 38.000 0.287 0.000 1.345 64 I HN 0.830 nan 8.210 nan 0.000 0.449 65 L N 6.753 128.211 121.223 0.393 0.000 2.325 65 L HA 0.886 5.220 4.340 -0.009 0.000 0.281 65 L C -0.639 176.361 176.870 0.217 0.000 1.004 65 L CA 0.010 55.067 54.840 0.363 0.000 0.823 65 L CB 1.353 43.586 42.059 0.289 0.000 1.236 65 L HN 0.637 nan 8.230 nan 0.000 0.415 66 A N 4.684 127.593 122.820 0.148 0.000 2.312 66 A HA 0.808 5.123 4.320 -0.009 0.000 0.328 66 A C -0.962 176.660 177.584 0.063 0.000 1.158 66 A CA -0.345 51.731 52.037 0.065 0.000 0.821 66 A CB 0.498 19.498 19.000 0.000 0.000 1.170 66 A HN 0.957 nan 8.150 nan 0.000 0.490 67 H N -0.575 118.442 119.070 -0.088 0.000 3.037 67 H HA 0.802 5.353 4.556 -0.008 0.000 0.355 67 H C -1.739 173.516 175.328 -0.122 0.000 1.263 67 H CA -0.259 55.701 56.048 -0.147 0.000 1.129 67 H CB 1.529 31.204 29.762 -0.146 0.000 1.861 67 H HN 0.659 nan 8.280 nan 0.000 0.546 68 T N 0.914 115.390 114.554 -0.130 0.000 2.956 68 T HA 0.191 4.536 4.350 -0.009 0.000 0.312 68 T C -1.211 173.481 174.700 -0.014 0.000 1.151 68 T CA -0.719 61.299 62.100 -0.136 0.000 1.024 68 T CB 1.497 70.279 68.868 -0.142 0.000 1.140 68 T HN 0.589 nan 8.240 nan 0.000 0.473 69 E N 3.101 123.324 120.200 0.038 0.000 2.384 69 E HA 0.406 4.751 4.350 -0.009 0.000 0.266 69 E C -0.481 176.221 176.600 0.169 0.000 1.012 69 E CA 0.137 56.600 56.400 0.105 0.000 0.901 69 E CB 0.465 30.206 29.700 0.068 0.000 0.967 69 E HN 0.513 nan 8.360 nan 0.000 0.435 70 F N -1.547 118.321 119.950 -0.137 0.000 2.668 70 F HA 0.477 4.998 4.527 -0.009 0.000 0.309 70 F C -0.982 174.744 175.800 -0.124 0.000 1.117 70 F CA -1.316 56.583 58.000 -0.168 0.000 0.951 70 F CB 1.319 40.057 39.000 -0.436 0.000 1.323 70 F HN 0.002 nan 8.300 nan 0.000 0.451 71 T N 4.279 118.684 114.554 -0.247 0.000 2.977 71 T HA 0.424 4.769 4.350 -0.009 0.000 0.346 71 T C -2.813 171.743 174.700 -0.240 0.000 1.140 71 T CA -1.138 60.770 62.100 -0.319 0.000 1.040 71 T CB 0.924 69.732 68.868 -0.100 0.000 1.046 71 T HN 0.423 nan 8.240 nan 0.000 0.494 72 P HA 0.206 nan 4.420 nan 0.000 0.268 72 P C -0.034 177.339 177.300 0.121 0.000 1.205 72 P CA -0.055 63.048 63.100 0.005 0.000 0.771 72 P CB 0.592 32.322 31.700 0.049 0.000 0.858 73 T N -3.222 111.475 114.554 0.238 0.000 2.864 73 T HA 0.559 4.904 4.350 -0.009 0.000 0.289 73 T C 1.330 176.126 174.700 0.159 0.000 1.082 73 T CA -0.111 62.081 62.100 0.154 0.000 1.009 73 T CB 0.688 69.632 68.868 0.128 0.000 1.234 73 T HN 0.221 nan 8.240 nan 0.000 0.526 74 E N -0.136 120.125 120.200 0.101 0.000 2.204 74 E HA -0.049 4.295 4.350 -0.009 0.000 0.195 74 E C 1.884 178.533 176.600 0.081 0.000 0.990 74 E CA 1.994 58.441 56.400 0.078 0.000 0.821 74 E CB -1.251 28.478 29.700 0.048 0.000 0.750 74 E HN 0.975 nan 8.360 nan 0.000 0.477 75 T N -3.073 111.534 114.554 0.089 0.000 3.040 75 T HA 0.168 4.512 4.350 -0.009 0.000 0.266 75 T C 0.071 174.819 174.700 0.080 0.000 1.005 75 T CA -0.018 62.124 62.100 0.069 0.000 0.906 75 T CB 0.227 69.122 68.868 0.045 0.000 1.082 75 T HN 0.171 nan 8.240 nan 0.000 0.531 76 D N 3.694 124.170 120.400 0.128 0.000 2.345 76 D HA 0.359 4.993 4.640 -0.009 0.000 0.247 76 D C 0.334 176.699 176.300 0.109 0.000 1.108 76 D CA 0.339 54.383 54.000 0.073 0.000 0.894 76 D CB 1.704 42.576 40.800 0.121 0.000 1.203 76 D HN 0.504 nan 8.370 nan 0.000 0.430 77 T N -0.655 113.880 114.554 -0.031 0.000 2.888 77 T HA 0.629 4.974 4.350 -0.009 0.000 0.284 77 T C -0.701 173.947 174.700 -0.086 0.000 1.017 77 T CA -0.707 61.467 62.100 0.122 0.000 1.022 77 T CB 0.895 69.876 68.868 0.189 0.000 1.013 77 T HN 0.196 nan 8.240 nan 0.000 0.465 78 Y N 0.268 120.783 120.300 0.359 0.000 2.536 78 Y HA 0.760 5.305 4.550 -0.008 0.000 0.347 78 Y C 0.262 176.211 175.900 0.082 0.000 1.000 78 Y CA -0.828 57.378 58.100 0.176 0.000 1.051 78 Y CB 2.498 41.013 38.460 0.090 0.000 1.259 78 Y HN 1.206 nan 8.280 nan 0.000 0.468 79 A N 0.554 123.383 122.820 0.015 0.000 2.602 79 A HA 0.718 5.032 4.320 -0.009 0.000 0.290 79 A C -1.913 175.579 177.584 -0.153 0.000 1.114 79 A CA -0.730 51.166 52.037 -0.234 0.000 0.683 79 A CB 1.245 19.784 19.000 -0.769 0.000 1.281 79 A HN 0.822 nan 8.150 nan 0.000 0.416 80 c N 0.614 119.123 118.600 -0.152 0.000 2.441 80 c HA 0.874 5.438 4.570 -0.009 0.000 0.318 80 c C -0.243 173.783 174.090 -0.107 0.000 1.222 80 c CA -0.421 55.846 56.329 -0.105 0.000 1.474 80 c CB 0.656 43.128 42.510 -0.064 0.000 2.125 80 c HN 0.935 nan 8.230 nan 0.000 0.479 81 R N 4.549 124.994 120.500 -0.092 0.000 2.561 81 R HA 0.819 5.154 4.340 -0.009 0.000 0.297 81 R C -1.929 174.333 176.300 -0.064 0.000 0.969 81 R CA -0.369 55.685 56.100 -0.077 0.000 0.879 81 R CB 1.741 31.994 30.300 -0.077 0.000 1.178 81 R HN 0.619 nan 8.270 nan 0.000 0.445 82 V N 4.429 124.309 119.914 -0.057 0.000 2.588 82 V HA 0.430 4.545 4.120 -0.009 0.000 0.304 82 V C -0.705 175.363 176.094 -0.044 0.000 1.042 82 V CA -0.870 61.388 62.300 -0.070 0.000 0.877 82 V CB 2.105 33.869 31.823 -0.099 0.000 0.996 82 V HN 0.735 nan 8.190 nan 0.000 0.425 83 K N 4.068 124.444 120.400 -0.041 0.000 2.292 83 K HA 0.627 4.942 4.320 -0.009 0.000 0.257 83 K C -1.045 175.569 176.600 0.023 0.000 0.940 83 K CA -0.728 55.552 56.287 -0.012 0.000 0.811 83 K CB 1.779 34.264 32.500 -0.025 0.000 1.120 83 K HN 0.788 nan 8.250 nan 0.000 0.428 84 H N 0.637 119.660 119.070 -0.078 0.000 3.046 84 H HA 0.200 4.752 4.556 -0.008 0.000 0.363 84 H C 0.059 175.372 175.328 -0.024 0.000 1.203 84 H CA -0.123 55.880 56.048 -0.074 0.000 1.169 84 H CB 2.221 31.916 29.762 -0.111 0.000 1.851 84 H HN 0.674 nan 8.280 nan 0.000 0.546 85 A N 2.508 125.000 122.820 -0.548 0.000 2.032 85 A HA -0.203 4.112 4.320 -0.009 0.000 0.221 85 A C 2.138 179.668 177.584 -0.090 0.000 1.165 85 A CA 2.206 54.072 52.037 -0.284 0.000 0.645 85 A CB -0.715 18.107 19.000 -0.297 0.000 0.807 85 A HN 0.701 nan 8.150 nan 0.000 0.453 86 S N -1.367 114.373 115.700 0.066 0.000 2.507 86 S HA 0.142 4.607 4.470 -0.009 0.000 0.235 86 S C 0.658 175.340 174.600 0.137 0.000 0.988 86 S CA 0.621 58.943 58.200 0.204 0.000 0.944 86 S CB -0.376 63.054 63.200 0.383 0.000 0.762 86 S HN 0.489 nan 8.310 nan 0.000 0.526 87 M N 0.426 120.093 119.600 0.112 0.000 2.326 87 M HA 0.580 5.055 4.480 -0.009 0.000 0.306 87 M C 0.790 177.114 176.300 0.039 0.000 1.054 87 M CA -0.382 54.961 55.300 0.073 0.000 0.922 87 M CB 2.177 34.822 32.600 0.076 0.000 1.632 87 M HN 0.087 nan 8.290 nan 0.000 0.436 88 A N 1.592 124.429 122.820 0.029 0.000 2.014 88 A HA 0.055 4.370 4.320 -0.009 0.000 0.218 88 A C 0.626 178.218 177.584 0.014 0.000 1.163 88 A CA 1.222 53.268 52.037 0.016 0.000 0.652 88 A CB 0.104 19.113 19.000 0.015 0.000 0.808 88 A HN 0.747 nan 8.150 nan 0.000 0.449 89 E N 0.081 120.293 120.200 0.020 0.000 2.199 89 E HA 0.411 4.756 4.350 -0.009 0.000 0.269 89 E C -2.786 173.825 176.600 0.018 0.000 0.899 89 E CA -2.342 54.069 56.400 0.017 0.000 0.772 89 E CB 1.087 30.799 29.700 0.020 0.000 1.155 89 E HN 0.057 nan 8.360 nan 0.000 0.408 90 P HA -0.002 nan 4.420 nan 0.000 0.266 90 P C -0.396 176.910 177.300 0.010 0.000 1.195 90 P CA 0.252 63.355 63.100 0.005 0.000 0.768 90 P CB 0.612 32.309 31.700 -0.006 0.000 0.838 91 K N 1.845 122.248 120.400 0.005 0.000 2.185 91 K HA 0.405 4.720 4.320 -0.009 0.000 0.269 91 K C -0.843 175.755 176.600 -0.004 0.000 0.987 91 K CA -0.282 56.012 56.287 0.011 0.000 0.865 91 K CB 0.662 33.170 32.500 0.013 0.000 1.090 91 K HN 0.365 nan 8.250 nan 0.000 0.450 92 T N 2.595 117.154 114.554 0.009 0.000 2.829 92 T HA 0.374 4.719 4.350 -0.009 0.000 0.280 92 T C -0.996 173.710 174.700 0.011 0.000 0.999 92 T CA -0.616 61.464 62.100 -0.033 0.000 0.983 92 T CB 1.579 70.416 68.868 -0.051 0.000 0.968 92 T HN 0.269 nan 8.240 nan 0.000 0.446 93 V N 3.632 123.529 119.914 -0.028 0.000 2.487 93 V HA 0.411 4.526 4.120 -0.009 0.000 0.298 93 V C -1.090 175.011 176.094 0.010 0.000 1.028 93 V CA -1.012 61.326 62.300 0.064 0.000 0.860 93 V CB 1.141 33.014 31.823 0.083 0.000 0.991 93 V HN 0.801 nan 8.190 nan 0.000 0.427 94 Y N 2.187 122.553 120.300 0.110 0.000 2.301 94 Y HA 0.307 4.851 4.550 -0.009 0.000 0.325 94 Y C 0.128 176.166 175.900 0.230 0.000 1.203 94 Y CA -0.088 58.105 58.100 0.155 0.000 1.255 94 Y CB 0.836 39.364 38.460 0.113 0.000 1.232 94 Y HN 0.755 nan 8.280 nan 0.000 0.501 95 W N 4.652 126.078 121.300 0.210 0.000 2.308 95 W HA 0.096 4.750 4.660 -0.009 0.000 0.324 95 W C -0.595 176.040 176.519 0.194 0.000 1.387 95 W CA -0.835 56.610 57.345 0.167 0.000 1.250 95 W CB 0.231 29.775 29.460 0.140 0.000 1.257 95 W HN 0.432 nan 8.180 nan 0.000 0.554 96 D N 5.511 125.828 120.400 -0.139 0.000 2.352 96 D HA 0.046 4.681 4.640 -0.009 0.000 0.245 96 D C -0.178 175.673 176.300 -0.749 0.000 1.224 96 D CA -0.032 53.803 54.000 -0.276 0.000 0.879 96 D CB 0.473 41.216 40.800 -0.096 0.000 1.057 96 D HN 0.127 nan 8.370 nan 0.000 0.491 97 R N 2.159 122.233 120.500 -0.710 0.000 2.312 97 R HA 0.355 4.689 4.340 -0.009 0.000 0.311 97 R C -0.771 175.317 176.300 -0.353 0.000 1.004 97 R CA -0.436 55.188 56.100 -0.793 0.000 0.902 97 R CB 0.664 30.587 30.300 -0.627 0.000 1.073 97 R HN 0.277 nan 8.270 nan 0.000 0.457 98 D N 0.000 120.245 120.400 -0.259 0.000 6.856 98 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 98 D CA 0.000 53.927 54.000 -0.122 0.000 0.868 98 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683