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 2go8_1_A DATA FIRST_RESID 3 DATA SEQUENCE DFLSKTPEPP YYAVIFSSVK SXXXXXXGET AERXVSLAAD QPGFLGVESV DATA SEQUENCE READGRGITV SYWDSXDAIN HWRHHTXXXX XXXXXXXXXY ESYAVRVAKV DATA SEQUENCE DRQRLFQE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.386 176.300 0.143 0.000 2.045 3 D CA 0.000 54.048 54.000 0.081 0.000 0.868 3 D CB 0.000 40.852 40.800 0.086 0.000 0.688 4 F N 1.997 121.959 119.950 0.020 0.000 2.094 4 F HA 0.351 4.874 4.527 -0.005 0.000 0.291 4 F C 0.482 176.304 175.800 0.038 0.000 1.109 4 F CA 0.462 58.482 58.000 0.034 0.000 1.221 4 F CB 0.228 39.252 39.000 0.040 0.000 1.014 4 F HN -0.130 nan 8.300 nan 0.000 0.473 5 L N 1.686 122.800 121.223 -0.183 0.000 2.490 5 L HA 0.024 4.361 4.340 -0.005 0.000 0.274 5 L C 0.436 177.168 176.870 -0.231 0.000 1.201 5 L CA -0.263 54.399 54.840 -0.297 0.000 0.869 5 L CB 0.387 42.377 42.059 -0.115 0.000 1.123 5 L HN 0.034 nan 8.230 nan 0.000 0.484 6 S N 2.574 118.116 115.700 -0.262 0.000 2.528 6 S HA 0.175 4.641 4.470 -0.005 0.000 0.277 6 S C 0.008 174.439 174.600 -0.281 0.000 1.297 6 S CA -0.690 57.368 58.200 -0.237 0.000 1.052 6 S CB 0.523 63.597 63.200 -0.210 0.000 0.917 6 S HN 0.283 nan 8.310 nan 0.000 0.492 7 K N 4.018 124.278 120.400 -0.234 0.000 2.206 7 K HA 0.192 4.509 4.320 -0.005 0.000 0.268 7 K C 0.307 176.727 176.600 -0.300 0.000 1.111 7 K CA -0.250 55.903 56.287 -0.224 0.000 0.955 7 K CB -0.374 32.036 32.500 -0.150 0.000 1.406 7 K HN 0.706 nan 8.250 nan 0.000 0.427 8 T N 0.472 114.777 114.554 -0.415 0.000 2.922 8 T HA 0.457 4.804 4.350 -0.005 0.000 0.285 8 T C -1.790 172.663 174.700 -0.411 0.000 1.005 8 T CA -1.650 60.098 62.100 -0.587 0.000 1.061 8 T CB 1.122 69.335 68.868 -1.092 0.000 1.007 8 T HN 0.209 nan 8.240 nan 0.000 0.502 9 P HA 0.190 nan 4.420 nan 0.000 0.274 9 P C -0.210 177.065 177.300 -0.042 0.000 1.260 9 P CA -0.543 62.454 63.100 -0.171 0.000 0.793 9 P CB 0.556 32.176 31.700 -0.133 0.000 1.048 10 E N 0.616 120.828 120.200 0.020 0.000 2.384 10 E HA 0.109 4.455 4.350 -0.005 0.000 0.266 10 E C -1.894 174.794 176.600 0.147 0.000 1.012 10 E CA -1.230 55.212 56.400 0.070 0.000 0.901 10 E CB -0.464 29.251 29.700 0.025 0.000 0.967 10 E HN 0.309 nan 8.360 nan 0.000 0.435 11 P HA -0.014 nan 4.420 nan 0.000 0.269 11 P C -2.323 174.965 177.300 -0.019 0.000 1.211 11 P CA -0.535 62.552 63.100 -0.022 0.000 0.781 11 P CB -0.034 31.570 31.700 -0.160 0.000 0.877 12 P HA 0.318 nan 4.420 nan 0.000 0.282 12 P C -1.469 175.778 177.300 -0.088 0.000 1.259 12 P CA -0.211 62.770 63.100 -0.199 0.000 0.826 12 P CB 0.832 32.396 31.700 -0.227 0.000 1.064 13 Y N -2.120 118.058 120.300 -0.204 0.000 2.689 13 Y HA 0.628 5.177 4.550 -0.002 0.000 0.333 13 Y C -1.407 174.390 175.900 -0.172 0.000 1.208 13 Y CA -1.416 56.623 58.100 -0.102 0.000 1.055 13 Y CB 0.574 39.021 38.460 -0.021 0.000 1.304 13 Y HN 0.183 nan 8.280 nan 0.000 0.455 14 Y N 0.771 121.297 120.300 0.376 0.000 2.496 14 Y HA 0.846 5.392 4.550 -0.007 0.000 0.331 14 Y C -0.060 176.113 175.900 0.454 0.000 1.140 14 Y CA -0.780 57.508 58.100 0.313 0.000 1.166 14 Y CB 2.275 40.896 38.460 0.268 0.000 1.249 14 Y HN 0.898 nan 8.280 nan 0.000 0.479 15 A N 1.074 124.199 122.820 0.509 0.000 2.374 15 A HA 0.713 5.030 4.320 -0.005 0.000 0.305 15 A C -1.810 175.953 177.584 0.297 0.000 1.053 15 A CA -0.659 51.611 52.037 0.387 0.000 0.726 15 A CB 1.003 20.216 19.000 0.354 0.000 1.229 15 A HN 0.476 nan 8.150 nan 0.000 0.431 16 V N 3.798 123.878 119.914 0.276 0.000 2.311 16 V HA 0.271 4.387 4.120 -0.005 0.000 0.275 16 V C -0.735 175.478 176.094 0.198 0.000 1.022 16 V CA -0.126 62.332 62.300 0.263 0.000 0.830 16 V CB 0.589 32.639 31.823 0.379 0.000 1.012 16 V HN 0.671 nan 8.190 nan 0.000 0.452 17 I N 5.811 126.485 120.570 0.173 0.000 2.301 17 I HA 0.302 4.469 4.170 -0.005 0.000 0.292 17 I C -0.312 175.937 176.117 0.220 0.000 1.046 17 I CA 0.184 61.576 61.300 0.155 0.000 1.282 17 I CB 0.334 38.401 38.000 0.111 0.000 1.409 17 I HN 0.522 nan 8.210 nan 0.000 0.484 18 F N 6.111 126.096 119.950 0.059 0.000 2.347 18 F HA 0.537 5.061 4.527 -0.005 0.000 0.366 18 F C -0.014 175.794 175.800 0.014 0.000 1.107 18 F CA -0.160 57.861 58.000 0.035 0.000 1.058 18 F CB 0.719 39.731 39.000 0.020 0.000 1.236 18 F HN 0.371 nan 8.300 nan 0.000 0.456 19 S N 3.994 119.457 115.700 -0.395 0.000 2.433 19 S HA 0.549 5.016 4.470 -0.005 0.000 0.310 19 S C -0.664 173.568 174.600 -0.614 0.000 1.097 19 S CA -0.664 57.308 58.200 -0.380 0.000 1.103 19 S CB 1.262 64.368 63.200 -0.158 0.000 0.992 19 S HN 0.713 nan 8.310 nan 0.000 0.469 20 S N 1.780 117.133 115.700 -0.578 0.000 2.570 20 S HA 0.799 5.266 4.470 -0.005 0.000 0.286 20 S C -0.980 173.520 174.600 -0.168 0.000 1.099 20 S CA -0.785 57.097 58.200 -0.530 0.000 0.913 20 S CB 1.413 64.059 63.200 -0.923 0.000 1.085 20 S HN 0.349 nan 8.310 nan 0.000 0.480 21 V N 1.932 121.824 119.914 -0.037 0.000 2.444 21 V HA 0.483 4.600 4.120 -0.005 0.000 0.294 21 V C -0.187 176.018 176.094 0.185 0.000 1.022 21 V CA -0.724 61.611 62.300 0.058 0.000 0.850 21 V CB 1.633 33.480 31.823 0.041 0.000 0.992 21 V HN 0.935 nan 8.190 nan 0.000 0.426 22 K N 2.519 123.022 120.400 0.172 0.000 2.249 22 K HA 0.441 4.758 4.320 -0.005 0.000 0.280 22 K C 0.665 177.330 176.600 0.108 0.000 1.033 22 K CA -0.002 56.396 56.287 0.186 0.000 0.946 22 K CB 0.931 33.518 32.500 0.146 0.000 1.005 22 K HN 0.793 nan 8.250 nan 0.000 0.469 31 E N 0.738 120.949 120.200 0.017 0.000 2.152 31 E HA -0.071 4.276 4.350 -0.005 0.000 0.192 31 E C 1.967 178.580 176.600 0.023 0.000 0.983 31 E CA 1.849 58.261 56.400 0.019 0.000 0.818 31 E CB -0.158 29.549 29.700 0.012 0.000 0.758 31 E HN 0.343 nan 8.360 nan 0.000 0.467 32 T N -0.560 114.004 114.554 0.016 0.000 3.129 32 T HA 0.242 4.589 4.350 -0.005 0.000 0.251 32 T C 1.477 176.199 174.700 0.037 0.000 1.117 32 T CA 0.802 62.914 62.100 0.020 0.000 1.034 32 T CB -0.139 68.734 68.868 0.007 0.000 0.968 32 T HN 0.275 nan 8.240 nan 0.000 0.526 33 A N 1.777 124.630 122.820 0.054 0.000 1.969 33 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 33 A C 2.047 179.679 177.584 0.079 0.000 1.169 33 A CA 1.597 53.687 52.037 0.088 0.000 0.635 33 A CB -0.382 18.694 19.000 0.127 0.000 0.810 33 A HN 0.826 nan 8.150 nan 0.000 0.445 34 E N -0.646 119.591 120.200 0.061 0.000 2.435 34 E HA 0.002 4.349 4.350 -0.005 0.000 0.195 34 E C 1.340 177.965 176.600 0.042 0.000 1.029 34 E CA -0.240 56.191 56.400 0.053 0.000 0.865 34 E CB -0.052 29.675 29.700 0.044 0.000 0.833 34 E HN 0.518 nan 8.360 nan 0.000 0.510 38 S N 1.150 116.825 115.700 -0.041 0.000 2.382 38 S HA -0.138 4.328 4.470 -0.005 0.000 0.228 38 S C 1.789 176.315 174.600 -0.123 0.000 1.027 38 S CA 1.626 59.775 58.200 -0.085 0.000 0.991 38 S CB -0.262 62.920 63.200 -0.031 0.000 0.823 38 S HN 0.447 nan 8.310 nan 0.000 0.469 39 L N 1.655 122.857 121.223 -0.035 0.000 2.046 39 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 39 L C 2.668 179.458 176.870 -0.132 0.000 1.077 39 L CA 2.007 56.851 54.840 0.006 0.000 0.747 39 L CB -1.408 40.746 42.059 0.158 0.000 0.896 39 L HN 0.388 nan 8.230 nan 0.000 0.432 40 A N -0.018 122.684 122.820 -0.196 0.000 1.851 40 A HA -0.210 4.106 4.320 -0.005 0.000 0.216 40 A C 2.486 179.387 177.584 -1.138 0.000 1.195 40 A CA 2.078 53.795 52.037 -0.534 0.000 0.622 40 A CB -1.000 17.788 19.000 -0.354 0.000 0.831 40 A HN 0.541 nan 8.150 nan 0.000 0.444 41 A N -0.532 121.456 122.820 -1.387 0.000 1.997 41 A HA -0.267 4.050 4.320 -0.005 0.000 0.221 41 A C 1.749 178.855 177.584 -0.797 0.000 1.172 41 A CA 2.377 53.465 52.037 -1.582 0.000 0.645 41 A CB -0.732 17.830 19.000 -0.730 0.000 0.813 41 A HN 0.519 nan 8.150 nan 0.000 0.454 42 D N -0.749 119.371 120.400 -0.467 0.000 2.323 42 D HA 0.017 4.654 4.640 -0.005 0.000 0.209 42 D C 0.788 177.013 176.300 -0.125 0.000 0.973 42 D CA 0.191 54.062 54.000 -0.214 0.000 0.874 42 D CB 0.057 40.793 40.800 -0.107 0.000 0.930 42 D HN 0.439 nan 8.370 nan 0.000 0.521 43 Q N 1.077 120.792 119.800 -0.142 0.000 2.417 43 Q HA 0.207 4.544 4.340 -0.005 0.000 0.241 43 Q C -2.145 173.912 176.000 0.095 0.000 1.008 43 Q CA -1.475 54.342 55.803 0.024 0.000 0.901 43 Q CB -0.222 28.591 28.738 0.125 0.000 1.259 43 Q HN 0.146 nan 8.270 nan 0.000 0.489 44 P HA 0.090 nan 4.420 nan 0.000 0.276 44 P C 0.470 177.875 177.300 0.175 0.000 1.230 44 P CA 0.411 63.569 63.100 0.096 0.000 0.776 44 P CB 0.532 32.261 31.700 0.047 0.000 0.888 45 G N 2.184 111.067 108.800 0.138 0.000 2.179 45 G HA2 -0.291 3.665 3.960 -0.005 0.000 0.260 45 G HA3 -0.291 3.665 3.960 -0.005 0.000 0.260 45 G C -0.114 174.869 174.900 0.138 0.000 0.977 45 G CA -0.166 45.036 45.100 0.170 0.000 0.641 45 G HN 0.577 nan 8.290 nan 0.000 0.533 46 F N 1.507 121.371 119.950 -0.144 0.000 2.467 46 F HA 0.586 5.107 4.527 -0.009 0.000 0.362 46 F C 1.319 176.836 175.800 -0.473 0.000 1.090 46 F CA -0.445 57.171 58.000 -0.640 0.000 1.202 46 F CB 0.442 39.036 39.000 -0.676 0.000 1.113 46 F HN -0.055 nan 8.300 nan 0.000 0.541 47 L N 5.319 125.803 121.223 -1.232 0.000 2.556 47 L HA 0.464 4.801 4.340 -0.005 0.000 0.226 47 L C 0.994 177.320 176.870 -0.907 0.000 1.089 47 L CA 0.375 54.730 54.840 -0.809 0.000 0.864 47 L CB -0.468 41.247 42.059 -0.573 0.000 1.067 47 L HN 0.898 nan 8.230 nan 0.000 0.477 48 G N -0.536 107.256 108.800 -1.680 0.000 2.356 48 G HA2 0.285 4.242 3.960 -0.005 0.000 0.300 48 G HA3 0.285 4.242 3.960 -0.005 0.000 0.300 48 G C -2.134 172.416 174.900 -0.583 0.000 1.331 48 G CA -0.265 44.357 45.100 -0.796 0.000 0.905 48 G HN -0.247 nan 8.290 nan 0.000 0.587 49 V N -0.328 119.539 119.914 -0.077 0.000 2.969 49 V HA 0.743 4.859 4.120 -0.005 0.000 0.304 49 V C -1.341 174.745 176.094 -0.013 0.000 1.192 49 V CA -0.663 61.617 62.300 -0.034 0.000 0.962 49 V CB 2.069 33.978 31.823 0.143 0.000 1.045 49 V HN 0.883 nan 8.190 nan 0.000 0.428 50 E N 3.153 123.329 120.200 -0.041 0.000 2.185 50 E HA 0.620 4.967 4.350 -0.005 0.000 0.261 50 E C -1.191 175.519 176.600 0.183 0.000 0.879 50 E CA -0.267 56.101 56.400 -0.054 0.000 0.756 50 E CB 2.055 31.589 29.700 -0.276 0.000 1.152 50 E HN 0.524 nan 8.360 nan 0.000 0.416 51 S N 2.425 118.340 115.700 0.357 0.000 2.521 51 S HA 0.634 5.101 4.470 -0.005 0.000 0.295 51 S C -1.317 173.458 174.600 0.293 0.000 1.098 51 S CA -0.602 57.771 58.200 0.289 0.000 0.999 51 S CB 1.377 64.707 63.200 0.217 0.000 1.034 51 S HN 0.253 nan 8.310 nan 0.000 0.483 52 V N 4.245 124.281 119.914 0.203 0.000 2.851 52 V HA 0.739 4.856 4.120 -0.005 0.000 0.307 52 V C -1.140 175.007 176.094 0.088 0.000 1.129 52 V CA -0.706 61.661 62.300 0.111 0.000 0.932 52 V CB 2.342 34.231 31.823 0.110 0.000 1.024 52 V HN 0.867 nan 8.190 nan 0.000 0.426 53 R N 3.549 124.083 120.500 0.058 0.000 2.510 53 R HA 0.526 4.863 4.340 -0.005 0.000 0.294 53 R C -0.552 175.769 176.300 0.036 0.000 1.056 53 R CA -0.319 55.817 56.100 0.059 0.000 0.918 53 R CB 1.558 31.907 30.300 0.082 0.000 1.187 53 R HN 0.775 nan 8.270 nan 0.000 0.437 54 E N 2.292 122.510 120.200 0.030 0.000 2.342 54 E HA 0.306 4.653 4.350 -0.005 0.000 0.257 54 E C 0.756 177.370 176.600 0.024 0.000 1.150 54 E CA 0.111 56.522 56.400 0.019 0.000 0.926 54 E CB 0.897 30.606 29.700 0.015 0.000 1.074 54 E HN 0.714 nan 8.360 nan 0.000 0.449 55 A N 2.150 124.981 122.820 0.017 0.000 1.870 55 A HA -0.278 4.038 4.320 -0.005 0.000 0.219 55 A C 1.641 179.238 177.584 0.022 0.000 1.224 55 A CA 2.499 54.546 52.037 0.018 0.000 0.650 55 A CB -0.906 18.101 19.000 0.012 0.000 0.836 55 A HN 0.819 nan 8.150 nan 0.000 0.454 56 D N -1.722 118.690 120.400 0.020 0.000 2.392 56 D HA 0.221 4.858 4.640 -0.005 0.000 0.228 56 D C 1.160 177.478 176.300 0.030 0.000 1.003 56 D CA 1.406 55.419 54.000 0.022 0.000 0.917 56 D CB -0.681 40.129 40.800 0.017 0.000 0.890 56 D HN 1.126 nan 8.370 nan 0.000 0.532 57 G N -0.158 108.664 108.800 0.038 0.000 2.213 57 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.226 57 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.226 57 G C 0.293 175.224 174.900 0.051 0.000 0.992 57 G CA -0.172 44.960 45.100 0.054 0.000 0.632 57 G HN 0.461 nan 8.290 nan 0.000 0.511 58 R N 0.740 121.258 120.500 0.031 0.000 2.438 58 R HA 0.521 4.858 4.340 -0.005 0.000 0.287 58 R C 0.505 176.815 176.300 0.016 0.000 1.077 58 R CA 0.820 56.929 56.100 0.015 0.000 1.034 58 R CB 1.046 31.351 30.300 0.009 0.000 0.993 58 R HN 0.532 nan 8.270 nan 0.000 0.459 59 G N 2.633 111.428 108.800 -0.009 0.000 2.742 59 G HA2 0.507 4.463 3.960 -0.005 0.000 0.296 59 G HA3 0.507 4.463 3.960 -0.005 0.000 0.296 59 G C -1.453 173.428 174.900 -0.032 0.000 1.436 59 G CA -0.487 44.615 45.100 0.003 0.000 0.928 59 G HN 0.273 nan 8.290 nan 0.000 0.520 60 I N 1.157 121.745 120.570 0.030 0.000 2.466 60 I HA 0.528 4.694 4.170 -0.005 0.000 0.289 60 I C -0.375 175.816 176.117 0.123 0.000 1.026 60 I CA -0.809 60.517 61.300 0.043 0.000 1.078 60 I CB 1.638 39.673 38.000 0.059 0.000 1.249 60 I HN 0.320 nan 8.210 nan 0.000 0.429 61 T N 5.540 120.191 114.554 0.162 0.000 2.840 61 T HA 0.601 4.947 4.350 -0.005 0.000 0.287 61 T C -0.318 174.478 174.700 0.160 0.000 0.991 61 T CA -0.420 61.804 62.100 0.206 0.000 0.964 61 T CB 1.918 70.969 68.868 0.305 0.000 0.954 61 T HN 0.224 nan 8.240 nan 0.000 0.438 62 V N 3.425 123.363 119.914 0.040 0.000 2.495 62 V HA 0.760 4.877 4.120 -0.005 0.000 0.298 62 V C 0.100 175.976 176.094 -0.364 0.000 1.031 62 V CA -0.951 61.268 62.300 -0.134 0.000 0.871 62 V CB 1.802 33.485 31.823 -0.233 0.000 0.988 62 V HN 0.992 nan 8.190 nan 0.000 0.432 63 S N 3.544 119.062 115.700 -0.303 0.000 2.482 63 S HA 0.803 5.270 4.470 -0.005 0.000 0.303 63 S C -1.326 172.930 174.600 -0.574 0.000 1.091 63 S CA -0.700 57.273 58.200 -0.377 0.000 1.057 63 S CB 1.232 64.515 63.200 0.139 0.000 1.031 63 S HN 0.449 nan 8.310 nan 0.000 0.485 64 Y N 0.778 120.739 120.300 -0.564 0.000 2.360 64 Y HA 0.674 5.220 4.550 -0.007 0.000 0.337 64 Y C -0.621 174.723 175.900 -0.927 0.000 1.039 64 Y CA -0.773 57.060 58.100 -0.445 0.000 1.109 64 Y CB 1.109 39.319 38.460 -0.416 0.000 1.201 64 Y HN 0.772 nan 8.280 nan 0.000 0.458 65 W N 1.318 122.679 121.300 0.102 0.000 2.950 65 W HA 0.292 4.951 4.660 -0.003 0.000 0.340 65 W C 0.388 177.026 176.519 0.198 0.000 1.139 65 W CA -1.020 56.366 57.345 0.068 0.000 1.188 65 W CB 1.135 30.654 29.460 0.098 0.000 1.426 65 W HN 0.565 nan 8.180 nan 0.000 0.531 66 D N -0.290 120.319 120.400 0.349 0.000 2.317 66 D HA 0.024 4.661 4.640 -0.005 0.000 0.211 66 D C 0.574 177.106 176.300 0.387 0.000 0.966 66 D CA 1.083 55.260 54.000 0.295 0.000 0.876 66 D CB 0.213 41.112 40.800 0.166 0.000 0.927 66 D HN 0.162 nan 8.370 nan 0.000 0.519 70 A N 0.602 123.472 122.820 0.082 0.000 2.067 70 A HA 0.212 4.529 4.320 -0.005 0.000 0.217 70 A C 2.096 179.717 177.584 0.062 0.000 1.156 70 A CA 0.769 52.899 52.037 0.156 0.000 0.683 70 A CB -0.464 18.700 19.000 0.273 0.000 0.808 70 A HN 0.345 nan 8.150 nan 0.000 0.455 71 I N -0.212 120.291 120.570 -0.111 0.000 2.876 71 I HA -0.104 4.062 4.170 -0.005 0.000 0.264 71 I C 1.688 177.734 176.117 -0.118 0.000 1.204 71 I CA 0.426 61.537 61.300 -0.314 0.000 1.485 71 I CB -0.093 37.678 38.000 -0.382 0.000 1.103 71 I HN 0.241 nan 8.210 nan 0.000 0.446 72 N N -0.344 118.323 118.700 -0.056 0.000 2.376 72 N HA -0.093 4.644 4.740 -0.005 0.000 0.177 72 N C 1.583 177.086 175.510 -0.011 0.000 1.024 72 N CA 0.968 53.985 53.050 -0.056 0.000 0.893 72 N CB -0.105 38.340 38.487 -0.071 0.000 0.980 72 N HN 0.388 nan 8.380 nan 0.000 0.439 73 H N -1.952 117.143 119.070 0.042 0.000 2.539 73 H HA -0.018 4.536 4.556 -0.004 0.000 0.267 73 H C 1.124 176.578 175.328 0.210 0.000 0.982 73 H CA 0.231 56.339 56.048 0.099 0.000 1.146 73 H CB 0.426 30.223 29.762 0.058 0.000 1.382 73 H HN 0.357 nan 8.280 nan 0.000 0.577 74 W N 1.657 122.950 121.300 -0.011 0.000 2.780 74 W HA 0.008 4.667 4.660 -0.001 0.000 0.272 74 W C 2.558 179.023 176.519 -0.090 0.000 1.116 74 W CA 0.448 57.725 57.345 -0.114 0.000 1.600 74 W CB -0.299 28.973 29.460 -0.313 0.000 1.086 74 W HN -0.068 nan 8.180 nan 0.000 0.584 75 R N -0.224 120.068 120.500 -0.346 0.000 2.159 75 R HA -0.244 4.093 4.340 -0.005 0.000 0.237 75 R C 2.160 178.337 176.300 -0.204 0.000 1.131 75 R CA 2.373 58.188 56.100 -0.475 0.000 0.982 75 R CB -1.126 28.957 30.300 -0.362 0.000 0.868 75 R HN 0.476 nan 8.270 nan 0.000 0.453 76 H N -0.631 118.354 119.070 -0.141 0.000 2.333 76 H HA -0.119 4.433 4.556 -0.006 0.000 0.302 76 H C 1.857 177.206 175.328 0.035 0.000 1.075 76 H CA 1.843 57.841 56.048 -0.084 0.000 1.348 76 H CB -0.241 29.425 29.762 -0.161 0.000 1.393 76 H HN 0.475 nan 8.280 nan 0.000 0.509 77 H N 0.177 119.292 119.070 0.075 0.000 2.563 77 H HA 0.094 4.647 4.556 -0.006 0.000 0.272 77 H C 0.171 175.478 175.328 -0.035 0.000 1.005 77 H CA 0.901 56.983 56.048 0.057 0.000 1.171 77 H CB -0.816 29.078 29.762 0.221 0.000 1.351 77 H HN 0.241 nan 8.280 nan 0.000 0.602 93 E N 1.906 122.248 120.200 0.237 0.000 2.150 93 E HA 0.007 4.354 4.350 -0.005 0.000 0.193 93 E C -0.003 176.671 176.600 0.124 0.000 0.985 93 E CA 1.399 57.880 56.400 0.136 0.000 0.814 93 E CB 0.402 30.157 29.700 0.093 0.000 0.752 93 E HN 0.542 nan 8.360 nan 0.000 0.466 94 S N -1.608 114.183 115.700 0.152 0.000 2.578 94 S HA 0.471 4.938 4.470 -0.005 0.000 0.272 94 S C -1.137 173.496 174.600 0.056 0.000 1.145 94 S CA -0.805 57.432 58.200 0.062 0.000 0.835 94 S CB 1.193 64.388 63.200 -0.009 0.000 1.104 94 S HN 0.330 nan 8.310 nan 0.000 0.458 95 Y N -1.123 119.109 120.300 -0.114 0.000 2.656 95 Y HA 0.910 5.458 4.550 -0.005 0.000 0.334 95 Y C -1.344 174.465 175.900 -0.151 0.000 1.179 95 Y CA -0.907 57.029 58.100 -0.274 0.000 1.050 95 Y CB 0.817 39.047 38.460 -0.382 0.000 1.308 95 Y HN 1.388 nan 8.280 nan 0.000 0.456 96 A N 1.404 124.248 122.820 0.040 0.000 2.455 96 A HA 0.768 5.085 4.320 -0.005 0.000 0.300 96 A C -2.173 175.546 177.584 0.225 0.000 1.040 96 A CA -0.788 51.282 52.037 0.055 0.000 0.697 96 A CB 1.652 20.637 19.000 -0.025 0.000 1.265 96 A HN 0.923 nan 8.150 nan 0.000 0.407 97 V N 2.721 122.795 119.914 0.266 0.000 2.407 97 V HA 0.569 4.685 4.120 -0.005 0.000 0.291 97 V C -0.165 176.024 176.094 0.158 0.000 1.018 97 V CA -0.399 62.068 62.300 0.279 0.000 0.842 97 V CB 1.386 33.382 31.823 0.289 0.000 0.996 97 V HN 0.908 nan 8.190 nan 0.000 0.426 98 R N 3.029 123.615 120.500 0.143 0.000 2.513 98 R HA 0.720 5.057 4.340 -0.005 0.000 0.301 98 R C -1.035 175.338 176.300 0.122 0.000 0.968 98 R CA -0.650 55.515 56.100 0.107 0.000 0.872 98 R CB 2.564 32.917 30.300 0.088 0.000 1.177 98 R HN 0.557 nan 8.270 nan 0.000 0.444 99 V N 1.451 121.429 119.914 0.108 0.000 2.435 99 V HA 0.913 5.030 4.120 -0.005 0.000 0.290 99 V C -0.804 175.385 176.094 0.159 0.000 1.030 99 V CA -0.242 62.139 62.300 0.135 0.000 0.881 99 V CB 1.298 33.172 31.823 0.086 0.000 0.983 99 V HN 0.902 nan 8.190 nan 0.000 0.445 100 A N 5.372 128.320 122.820 0.214 0.000 2.454 100 A HA 0.756 5.073 4.320 -0.005 0.000 0.302 100 A C -0.735 176.984 177.584 0.225 0.000 1.079 100 A CA -1.006 51.144 52.037 0.188 0.000 0.731 100 A CB 1.808 20.879 19.000 0.119 0.000 1.299 100 A HN 0.947 nan 8.150 nan 0.000 0.413 101 K N 1.867 122.321 120.400 0.089 0.000 2.281 101 K HA 0.510 4.827 4.320 -0.005 0.000 0.272 101 K C -1.165 175.286 176.600 -0.248 0.000 1.048 101 K CA -0.358 55.809 56.287 -0.200 0.000 0.898 101 K CB 0.898 33.268 32.500 -0.217 0.000 1.128 101 K HN 0.446 nan 8.250 nan 0.000 0.460 102 V N 5.331 125.020 119.914 -0.375 0.000 2.439 102 V HA -0.019 4.098 4.120 -0.005 0.000 0.271 102 V C 0.699 176.513 176.094 -0.467 0.000 1.040 102 V CA 0.165 62.198 62.300 -0.445 0.000 1.002 102 V CB 0.854 32.211 31.823 -0.777 0.000 1.000 102 V HN 0.907 nan 8.190 nan 0.000 0.477 103 D N 4.191 124.419 120.400 -0.286 0.000 2.433 103 D HA 0.113 4.750 4.640 -0.005 0.000 0.211 103 D C 0.592 176.790 176.300 -0.170 0.000 1.114 103 D CA -0.196 53.672 54.000 -0.219 0.000 0.837 103 D CB 0.519 41.233 40.800 -0.142 0.000 0.984 103 D HN 0.447 nan 8.370 nan 0.000 0.505 104 R N -0.091 120.305 120.500 -0.175 0.000 2.604 104 R HA 0.375 4.711 4.340 -0.005 0.000 0.270 104 R C -1.706 174.546 176.300 -0.081 0.000 1.052 104 R CA -0.506 55.532 56.100 -0.102 0.000 0.902 104 R CB 1.857 32.117 30.300 -0.067 0.000 1.233 104 R HN 0.150 nan 8.270 nan 0.000 0.455 105 Q N 2.894 122.673 119.800 -0.035 0.000 2.418 105 Q HA 0.533 4.870 4.340 -0.005 0.000 0.282 105 Q C -1.518 174.485 176.000 0.005 0.000 1.044 105 Q CA -1.202 54.599 55.803 -0.003 0.000 0.813 105 Q CB 2.692 31.457 28.738 0.045 0.000 1.428 105 Q HN 0.337 nan 8.270 nan 0.000 0.402 106 R N 2.626 123.132 120.500 0.011 0.000 2.515 106 R HA 0.483 4.820 4.340 -0.005 0.000 0.291 106 R C -1.901 174.424 176.300 0.042 0.000 1.046 106 R CA -0.418 55.697 56.100 0.025 0.000 0.914 106 R CB 1.262 31.576 30.300 0.023 0.000 1.191 106 R HN 0.854 nan 8.270 nan 0.000 0.435 107 L N 4.902 126.156 121.223 0.051 0.000 2.334 107 L HA 0.674 5.011 4.340 -0.005 0.000 0.276 107 L C -0.598 176.362 176.870 0.150 0.000 1.014 107 L CA -0.946 53.934 54.840 0.066 0.000 0.815 107 L CB 1.735 43.795 42.059 0.002 0.000 1.268 107 L HN 0.536 nan 8.230 nan 0.000 0.428 108 F N 2.357 122.300 119.950 -0.012 0.000 2.608 108 F HA 0.554 5.079 4.527 -0.005 0.000 0.309 108 F C -1.413 174.389 175.800 0.003 0.000 1.103 108 F CA -0.193 57.805 58.000 -0.003 0.000 0.954 108 F CB 1.824 40.825 39.000 0.003 0.000 1.267 108 F HN 0.598 nan 8.300 nan 0.000 0.444 109 Q N 4.414 123.758 119.800 -0.761 0.000 2.352 109 Q HA 0.563 4.900 4.340 -0.005 0.000 0.270 109 Q C -2.110 173.452 176.000 -0.729 0.000 1.006 109 Q CA -0.957 54.536 55.803 -0.518 0.000 0.880 109 Q CB 2.965 31.585 28.738 -0.196 0.000 1.392 109 Q HN 0.808 nan 8.270 nan 0.000 0.401 110 E N 0.000 119.951 120.200 -0.414 0.000 2.725 110 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 110 E CA 0.000 56.250 56.400 -0.249 0.000 0.976 110 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440