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 1lrw_1_B DATA FIRST_RESID 1 DATA SEQUENCE YDGTNcKAPG NcWEPKPDYP AKVEGSKYDP QHDPAELSKQ GESLAVMDAR DATA SEQUENCE NEWRVWNMKK TGKFEYDVKK IDGYDETKAP PAE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.843 175.900 -0.096 0.000 1.272 1 Y CA 0.000 58.011 58.100 -0.149 0.000 1.940 1 Y CB 0.000 38.324 38.460 -0.227 0.000 1.050 2 D N 1.653 121.918 120.400 -0.224 0.000 2.369 2 D HA 0.306 4.946 4.640 0.000 0.000 0.211 2 D C 1.663 177.756 176.300 -0.344 0.000 1.077 2 D CA 0.550 54.381 54.000 -0.280 0.000 0.842 2 D CB 0.355 41.078 40.800 -0.128 0.000 0.947 2 D HN 1.127 nan 8.370 nan 0.000 0.509 3 G N 0.288 108.859 108.800 -0.382 0.000 2.143 3 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 3 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 3 G C 0.969 175.846 174.900 -0.038 0.000 0.981 3 G CA 0.898 45.878 45.100 -0.199 0.000 0.665 3 G HN 0.622 nan 8.290 nan 0.000 0.528 4 T N -3.136 111.401 114.554 -0.028 0.000 3.010 4 T HA 0.317 4.667 4.350 0.000 0.000 0.257 4 T C 0.591 175.301 174.700 0.017 0.000 1.020 4 T CA 0.448 62.546 62.100 -0.005 0.000 0.938 4 T CB 0.414 69.270 68.868 -0.020 0.000 1.049 4 T HN 0.287 nan 8.240 nan 0.000 0.522 5 N N 1.817 120.537 118.700 0.033 0.000 2.678 5 N HA 0.254 4.994 4.740 0.000 0.000 0.231 5 N C -1.009 174.531 175.510 0.050 0.000 1.038 5 N CA -0.363 52.707 53.050 0.033 0.000 0.932 5 N CB 0.311 38.812 38.487 0.023 0.000 1.176 5 N HN 0.326 nan 8.380 nan 0.000 0.511 6 c N 2.958 121.587 118.600 0.048 0.000 2.369 6 c HA 0.310 4.880 4.570 0.000 0.000 0.358 6 c C 1.873 175.993 174.090 0.050 0.000 1.274 6 c CA -0.776 55.588 56.329 0.059 0.000 1.935 6 c CB 0.666 43.208 42.510 0.054 0.000 2.431 6 c HN 0.579 nan 8.230 nan 0.000 0.545 7 K N 1.235 121.671 120.400 0.060 0.000 2.365 7 K HA 0.218 4.538 4.320 0.000 0.000 0.199 7 K C 0.672 177.298 176.600 0.044 0.000 1.045 7 K CA 0.864 57.181 56.287 0.051 0.000 0.962 7 K CB 0.110 32.648 32.500 0.064 0.000 0.759 7 K HN 0.867 nan 8.250 nan 0.000 0.469 8 A N 0.556 123.404 122.820 0.047 0.000 2.522 8 A HA 0.334 4.654 4.320 0.000 0.000 0.291 8 A C -2.962 174.646 177.584 0.040 0.000 1.039 8 A CA -1.262 50.798 52.037 0.038 0.000 0.643 8 A CB 0.420 19.442 19.000 0.036 0.000 1.310 8 A HN -0.198 nan 8.150 nan 0.000 0.436 9 P HA 0.318 nan 4.420 nan 0.000 0.260 9 P C 1.054 178.375 177.300 0.035 0.000 1.185 9 P CA 2.465 65.583 63.100 0.030 0.000 0.763 9 P CB 0.358 32.072 31.700 0.023 0.000 0.776 10 G N 2.460 111.284 108.800 0.040 0.000 2.179 10 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 10 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 10 G C 0.312 175.248 174.900 0.061 0.000 0.977 10 G CA -0.248 44.879 45.100 0.045 0.000 0.641 10 G HN 0.637 nan 8.290 nan 0.000 0.533 11 N N -0.004 118.739 118.700 0.071 0.000 2.623 11 N HA 0.472 5.213 4.740 0.000 0.000 0.256 11 N C 0.415 175.999 175.510 0.123 0.000 1.045 11 N CA 0.030 53.139 53.050 0.097 0.000 0.863 11 N CB 0.546 39.081 38.487 0.081 0.000 1.182 11 N HN 0.172 nan 8.380 nan 0.000 0.523 12 c N 2.087 120.787 118.600 0.167 0.000 3.255 12 c HA 0.279 4.849 4.570 0.000 0.000 0.282 12 c C 0.634 174.890 174.090 0.276 0.000 1.441 12 c CA -1.071 55.367 56.329 0.182 0.000 1.785 12 c CB -1.939 40.660 42.510 0.148 0.000 2.583 12 c HN 0.737 nan 8.230 nan 0.000 0.615 13 W N 3.208 124.556 121.300 0.081 0.000 2.158 13 W HA 0.425 5.085 4.660 0.000 0.000 0.339 13 W C -0.041 176.368 176.519 -0.183 0.000 1.294 13 W CA 0.997 58.301 57.345 -0.067 0.000 1.231 13 W CB 0.433 29.816 29.460 -0.128 0.000 1.143 13 W HN 0.297 nan 8.180 nan 0.000 0.571 14 E N 6.153 125.373 120.200 -1.633 0.000 2.366 14 E HA 0.241 4.591 4.350 0.000 0.000 0.278 14 E C -2.454 172.894 176.600 -2.087 0.000 0.923 14 E CA -2.178 53.395 56.400 -1.378 0.000 0.761 14 E CB 2.291 31.668 29.700 -0.539 0.000 1.231 14 E HN 0.169 nan 8.360 nan 0.000 0.443 15 P HA 0.066 nan 4.420 nan 0.000 0.275 15 P C -0.840 176.212 177.300 -0.413 0.000 1.227 15 P CA -0.220 62.371 63.100 -0.848 0.000 0.781 15 P CB 0.922 32.445 31.700 -0.295 0.000 0.906 16 K N 3.293 123.563 120.400 -0.217 0.000 2.276 16 K HA 0.219 4.539 4.320 0.000 0.000 0.259 16 K C -2.149 174.555 176.600 0.172 0.000 1.001 16 K CA -1.550 54.727 56.287 -0.017 0.000 0.927 16 K CB -0.834 31.621 32.500 -0.074 0.000 0.969 16 K HN 0.347 nan 8.250 nan 0.000 0.490 17 P HA -0.149 nan 4.420 nan 0.000 0.260 17 P C -0.580 176.816 177.300 0.159 0.000 1.172 17 P CA 0.962 64.134 63.100 0.121 0.000 0.760 17 P CB 0.287 32.038 31.700 0.086 0.000 0.773 18 D N -0.462 119.970 120.400 0.053 0.000 2.553 18 D HA -0.190 4.450 4.640 0.000 0.000 0.178 18 D C -0.242 175.971 176.300 -0.144 0.000 0.951 18 D CA 1.303 55.258 54.000 -0.075 0.000 1.015 18 D CB -1.403 39.291 40.800 -0.177 0.000 1.069 18 D HN 0.411 nan 8.370 nan 0.000 0.463 19 Y N 0.775 121.111 120.300 0.060 0.000 2.352 19 Y HA 0.459 5.009 4.550 0.000 0.000 0.326 19 Y C -1.652 174.311 175.900 0.104 0.000 1.166 19 Y CA -1.839 56.326 58.100 0.109 0.000 1.182 19 Y CB 0.611 39.109 38.460 0.064 0.000 1.216 19 Y HN -0.242 nan 8.280 nan 0.000 0.474 20 P HA 0.032 nan 4.420 nan 0.000 0.268 20 P C -0.269 177.195 177.300 0.273 0.000 1.208 20 P CA 0.201 63.440 63.100 0.231 0.000 0.777 20 P CB 0.908 32.750 31.700 0.236 0.000 0.875 21 A N 1.509 124.458 122.820 0.216 0.000 2.132 21 A HA 0.086 4.406 4.320 0.000 0.000 0.213 21 A C 0.558 178.306 177.584 0.274 0.000 1.154 21 A CA 1.269 53.481 52.037 0.292 0.000 0.753 21 A CB -0.251 18.852 19.000 0.171 0.000 0.826 21 A HN 0.391 nan 8.150 nan 0.000 0.469 22 K N -1.059 119.445 120.400 0.174 0.000 2.507 22 K HA 0.414 4.734 4.320 0.000 0.000 0.251 22 K C 0.646 177.307 176.600 0.101 0.000 0.943 22 K CA -0.049 56.298 56.287 0.099 0.000 0.794 22 K CB 2.129 34.670 32.500 0.067 0.000 1.188 22 K HN 0.019 nan 8.250 nan 0.000 0.428 23 V N -0.518 119.438 119.914 0.071 0.000 2.591 23 V HA 0.060 4.180 4.120 0.000 0.000 0.249 23 V C 0.700 176.824 176.094 0.049 0.000 1.053 23 V CA 0.464 62.819 62.300 0.092 0.000 1.068 23 V CB -0.541 31.323 31.823 0.069 0.000 0.689 23 V HN 0.803 nan 8.190 nan 0.000 0.462 24 E N 1.240 121.451 120.200 0.019 0.000 2.585 24 E HA 0.313 4.663 4.350 0.000 0.000 0.252 24 E C 1.284 177.889 176.600 0.008 0.000 0.981 24 E CA 0.966 57.367 56.400 0.002 0.000 0.943 24 E CB -0.181 29.518 29.700 -0.002 0.000 0.923 24 E HN 0.695 nan 8.360 nan 0.000 0.486 25 G N 3.282 112.079 108.800 -0.005 0.000 2.358 25 G HA2 -0.367 3.593 3.960 0.000 0.000 0.224 25 G HA3 -0.367 3.593 3.960 0.000 0.000 0.224 25 G C 0.458 175.347 174.900 -0.018 0.000 1.073 25 G CA 0.276 45.370 45.100 -0.009 0.000 0.635 25 G HN 0.974 nan 8.290 nan 0.000 0.509 26 S N 0.786 116.483 115.700 -0.004 0.000 2.634 26 S HA 0.406 4.876 4.470 0.000 0.000 0.254 26 S C 1.402 175.942 174.600 -0.101 0.000 1.299 26 S CA 0.895 59.076 58.200 -0.031 0.000 0.974 26 S CB 0.776 64.004 63.200 0.046 0.000 1.001 26 S HN 1.189 nan 8.310 nan 0.000 0.584 27 K N -0.810 119.436 120.400 -0.256 0.000 2.444 27 K HA 0.095 4.415 4.320 0.000 0.000 0.193 27 K C -0.223 176.155 176.600 -0.369 0.000 1.024 27 K CA 0.459 56.537 56.287 -0.348 0.000 1.077 27 K CB -0.324 31.894 32.500 -0.471 0.000 0.833 27 K HN 0.652 nan 8.250 nan 0.000 0.517 28 Y N 1.153 121.468 120.300 0.025 0.000 2.681 28 Y HA 0.225 4.775 4.550 0.000 0.000 0.267 28 Y C -0.309 175.588 175.900 -0.006 0.000 1.166 28 Y CA -1.803 56.316 58.100 0.031 0.000 1.209 28 Y CB 0.027 38.534 38.460 0.079 0.000 1.161 28 Y HN 0.093 nan 8.280 nan 0.000 0.534 29 D N 2.891 123.329 120.400 0.065 0.000 2.382 29 D HA 0.031 4.671 4.640 0.000 0.000 0.259 29 D C -1.234 175.026 176.300 -0.066 0.000 1.224 29 D CA -1.700 52.297 54.000 -0.005 0.000 0.894 29 D CB 1.369 42.152 40.800 -0.028 0.000 1.127 29 D HN 0.118 nan 8.370 nan 0.000 0.487 30 P HA -0.153 nan 4.420 nan 0.000 0.217 30 P C -0.395 176.661 177.300 -0.407 0.000 1.150 30 P CA 0.634 63.519 63.100 -0.359 0.000 0.832 30 P CB 0.098 31.381 31.700 -0.694 0.000 0.787 31 Q N -0.186 119.415 119.800 -0.331 0.000 2.453 31 Q HA -0.148 4.192 4.340 0.000 0.000 0.350 31 Q C -0.578 175.337 176.000 -0.143 0.000 1.447 31 Q CA 0.234 55.931 55.803 -0.176 0.000 0.968 31 Q CB -2.099 26.587 28.738 -0.088 0.000 1.175 31 Q HN 0.575 nan 8.270 nan 0.000 0.354 32 H N 1.240 120.313 119.070 0.004 0.000 2.742 32 H HA 0.132 4.688 4.556 0.000 0.000 0.302 32 H C 0.233 175.562 175.328 0.001 0.000 1.069 32 H CA -0.632 55.418 56.048 0.002 0.000 1.446 32 H CB 0.801 30.562 29.762 -0.002 0.000 1.462 32 H HN 0.335 nan 8.280 nan 0.000 0.499 33 D N 4.597 125.073 120.400 0.126 0.000 2.450 33 D HA 0.013 4.653 4.640 0.000 0.000 0.247 33 D C -1.565 174.772 176.300 0.061 0.000 1.162 33 D CA -1.365 52.676 54.000 0.068 0.000 0.879 33 D CB 1.151 41.980 40.800 0.049 0.000 1.163 33 D HN 0.196 nan 8.370 nan 0.000 0.472 34 P HA -0.099 nan 4.420 nan 0.000 0.218 34 P C 0.935 178.247 177.300 0.019 0.000 1.149 34 P CA 1.458 64.576 63.100 0.031 0.000 0.817 34 P CB 0.087 31.802 31.700 0.024 0.000 0.785 35 A N -0.321 122.510 122.820 0.019 0.000 1.940 35 A HA -0.247 4.073 4.320 0.000 0.000 0.219 35 A C 2.282 179.872 177.584 0.009 0.000 1.176 35 A CA 1.909 53.953 52.037 0.013 0.000 0.631 35 A CB -1.165 17.843 19.000 0.013 0.000 0.814 35 A HN 0.094 nan 8.150 nan 0.000 0.446 36 E N 0.085 120.293 120.200 0.012 0.000 2.028 36 E HA -0.034 4.316 4.350 0.000 0.000 0.190 36 E C 1.849 178.441 176.600 -0.013 0.000 0.984 36 E CA 0.883 57.285 56.400 0.003 0.000 0.800 36 E CB -0.352 29.355 29.700 0.011 0.000 0.758 36 E HN 0.585 nan 8.360 nan 0.000 0.448 37 L N 0.276 121.490 121.223 -0.016 0.000 2.447 37 L HA -0.122 4.218 4.340 0.000 0.000 0.225 37 L C 1.796 178.652 176.870 -0.022 0.000 1.148 37 L CA 0.855 55.673 54.840 -0.036 0.000 0.808 37 L CB -0.234 41.808 42.059 -0.028 0.000 0.928 37 L HN 0.050 nan 8.230 nan 0.000 0.448 38 S N -1.253 114.441 115.700 -0.010 0.000 2.503 38 S HA 0.027 4.498 4.470 0.000 0.000 0.215 38 S C 1.776 176.374 174.600 -0.003 0.000 1.003 38 S CA -0.100 58.097 58.200 -0.005 0.000 0.910 38 S CB 0.194 63.394 63.200 0.001 0.000 0.790 38 S HN 0.281 nan 8.310 nan 0.000 0.514 39 K N 2.211 122.608 120.400 -0.005 0.000 2.059 39 K HA -0.174 4.146 4.320 0.000 0.000 0.212 39 K C 2.023 178.623 176.600 0.000 0.000 1.050 39 K CA 1.456 57.742 56.287 -0.001 0.000 0.927 39 K CB -0.611 31.888 32.500 -0.002 0.000 0.714 39 K HN 0.498 nan 8.250 nan 0.000 0.447 40 Q N -0.423 119.374 119.800 -0.005 0.000 2.002 40 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 40 Q C 2.315 178.316 176.000 0.002 0.000 0.988 40 Q CA 1.745 57.546 55.803 -0.003 0.000 0.843 40 Q CB -0.498 28.234 28.738 -0.011 0.000 0.908 40 Q HN 0.531 nan 8.270 nan 0.000 0.420 41 G N 0.856 109.656 108.800 -0.000 0.000 2.440 41 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 41 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 41 G C 1.069 175.974 174.900 0.009 0.000 1.154 41 G CA 0.962 46.064 45.100 0.004 0.000 0.767 41 G HN 0.354 nan 8.290 nan 0.000 0.552 42 E N 0.207 120.412 120.200 0.009 0.000 2.085 42 E HA -0.136 4.214 4.350 0.000 0.000 0.194 42 E C 2.704 179.315 176.600 0.018 0.000 0.994 42 E CA 1.127 57.534 56.400 0.013 0.000 0.801 42 E CB -0.206 29.501 29.700 0.011 0.000 0.743 42 E HN 0.403 nan 8.360 nan 0.000 0.453 43 S N 0.638 116.348 115.700 0.017 0.000 2.359 43 S HA -0.139 4.331 4.470 0.000 0.000 0.224 43 S C 2.007 176.623 174.600 0.027 0.000 1.035 43 S CA 0.904 59.117 58.200 0.022 0.000 1.018 43 S CB -0.211 63.000 63.200 0.019 0.000 0.876 43 S HN 0.177 nan 8.310 nan 0.000 0.448 44 L N 0.968 122.205 121.223 0.023 0.000 2.079 44 L HA -0.120 4.220 4.340 0.000 0.000 0.210 44 L C 2.895 179.784 176.870 0.032 0.000 1.081 44 L CA 1.186 56.042 54.840 0.027 0.000 0.752 44 L CB -0.745 41.326 42.059 0.020 0.000 0.896 44 L HN 0.428 nan 8.230 nan 0.000 0.433 45 A N 0.144 122.981 122.820 0.029 0.000 1.877 45 A HA -0.190 4.130 4.320 0.000 0.000 0.216 45 A C 2.326 179.938 177.584 0.047 0.000 1.186 45 A CA 2.117 54.174 52.037 0.033 0.000 0.620 45 A CB -0.918 18.098 19.000 0.026 0.000 0.822 45 A HN 0.339 nan 8.150 nan 0.000 0.443 46 V N -2.670 117.272 119.914 0.047 0.000 2.453 46 V HA -0.208 3.912 4.120 0.000 0.000 0.247 46 V C 2.269 178.403 176.094 0.067 0.000 1.048 46 V CA 2.081 64.416 62.300 0.060 0.000 1.049 46 V CB -0.889 30.963 31.823 0.049 0.000 0.672 46 V HN 0.497 nan 8.190 nan 0.000 0.457 47 M N 0.452 120.086 119.600 0.056 0.000 2.077 47 M HA -0.116 4.365 4.480 0.000 0.000 0.261 47 M C 2.163 178.504 176.300 0.068 0.000 1.070 47 M CA 2.360 57.695 55.300 0.058 0.000 1.125 47 M CB -0.786 31.847 32.600 0.055 0.000 1.339 47 M HN 0.300 nan 8.290 nan 0.000 0.409 48 D N 0.822 121.260 120.400 0.062 0.000 2.158 48 D HA -0.149 4.491 4.640 0.000 0.000 0.197 48 D C 1.980 178.328 176.300 0.081 0.000 0.995 48 D CA 1.753 55.790 54.000 0.061 0.000 0.846 48 D CB -0.257 40.570 40.800 0.045 0.000 0.941 48 D HN 0.374 nan 8.370 nan 0.000 0.456 49 A N 1.231 124.112 122.820 0.101 0.000 1.877 49 A HA -0.199 4.121 4.320 0.000 0.000 0.216 49 A C 2.215 179.958 177.584 0.266 0.000 1.186 49 A CA 1.323 53.458 52.037 0.163 0.000 0.620 49 A CB -0.461 18.641 19.000 0.170 0.000 0.822 49 A HN 0.122 nan 8.150 nan 0.000 0.443 50 R N -0.463 120.158 120.500 0.203 0.000 2.096 50 R HA -0.119 4.221 4.340 0.000 0.000 0.235 50 R C 1.967 178.354 176.300 0.145 0.000 1.127 50 R CA 1.562 57.762 56.100 0.167 0.000 0.968 50 R CB -0.517 29.783 30.300 0.000 0.000 0.861 50 R HN 0.702 nan 8.270 nan 0.000 0.440 51 N N 0.466 119.234 118.700 0.113 0.000 2.166 51 N HA -0.159 4.581 4.740 0.000 0.000 0.186 51 N C 1.476 177.061 175.510 0.126 0.000 1.019 51 N CA 0.896 54.014 53.050 0.112 0.000 0.856 51 N CB 0.050 38.595 38.487 0.097 0.000 0.993 51 N HN 0.317 nan 8.380 nan 0.000 0.426 52 E N -0.061 120.197 120.200 0.096 0.000 2.077 52 E HA -0.197 4.153 4.350 0.000 0.000 0.193 52 E C 1.455 178.060 176.600 0.008 0.000 0.989 52 E CA 0.978 57.382 56.400 0.005 0.000 0.800 52 E CB -0.141 29.492 29.700 -0.112 0.000 0.746 52 E HN 0.523 nan 8.360 nan 0.000 0.452 53 W N 1.228 122.598 121.300 0.117 0.000 2.381 53 W HA -0.067 4.594 4.660 0.000 0.000 0.301 53 W C 2.513 179.127 176.519 0.159 0.000 1.205 53 W CA 0.695 58.146 57.345 0.177 0.000 1.285 53 W CB -0.033 29.505 29.460 0.131 0.000 1.133 53 W HN -0.047 nan 8.180 nan 0.000 0.521 54 R N -0.300 120.348 120.500 0.246 0.000 2.073 54 R HA -0.146 4.194 4.340 0.000 0.000 0.234 54 R C 1.888 178.298 176.300 0.182 0.000 1.134 54 R CA 1.771 57.935 56.100 0.107 0.000 0.952 54 R CB -1.259 29.101 30.300 0.101 0.000 0.850 54 R HN 0.137 nan 8.270 nan 0.000 0.433 55 V N 0.049 120.089 119.914 0.209 0.000 2.295 55 V HA -0.242 3.879 4.120 0.000 0.000 0.246 55 V C 1.961 178.151 176.094 0.161 0.000 1.049 55 V CA 1.774 64.184 62.300 0.184 0.000 1.024 55 V CB -0.581 31.323 31.823 0.135 0.000 0.648 55 V HN 0.472 nan 8.190 nan 0.000 0.447 56 W N 1.488 122.782 121.300 -0.011 0.000 2.355 56 W HA -0.212 4.449 4.660 0.000 0.000 0.309 56 W C 2.475 179.004 176.519 0.017 0.000 1.206 56 W CA 2.037 59.356 57.345 -0.043 0.000 1.284 56 W CB -0.485 28.873 29.460 -0.169 0.000 1.145 56 W HN 0.252 nan 8.180 nan 0.000 0.502 57 N N 0.515 119.209 118.700 -0.009 0.000 2.166 57 N HA -0.246 4.494 4.740 0.000 0.000 0.186 57 N C 1.856 177.225 175.510 -0.235 0.000 1.019 57 N CA 1.970 54.868 53.050 -0.253 0.000 0.856 57 N CB -0.583 37.910 38.487 0.010 0.000 0.993 57 N HN 0.391 nan 8.380 nan 0.000 0.426 58 M N 0.699 120.251 119.600 -0.081 0.000 2.254 58 M HA -0.110 4.371 4.480 0.000 0.000 0.265 58 M C 2.110 178.370 176.300 -0.067 0.000 1.066 58 M CA 1.314 56.611 55.300 -0.005 0.000 1.123 58 M CB 0.012 32.731 32.600 0.198 0.000 1.388 58 M HN -0.024 nan 8.290 nan 0.000 0.425 59 K N 0.235 120.563 120.400 -0.121 0.000 2.103 59 K HA -0.186 4.135 4.320 0.000 0.000 0.204 59 K C 2.081 178.554 176.600 -0.212 0.000 1.052 59 K CA 1.372 57.579 56.287 -0.133 0.000 0.945 59 K CB 0.012 32.448 32.500 -0.107 0.000 0.722 59 K HN 0.298 nan 8.250 nan 0.000 0.443 60 K N -0.572 119.588 120.400 -0.400 0.000 2.098 60 K HA -0.035 4.285 4.320 0.000 0.000 0.203 60 K C 1.648 178.093 176.600 -0.258 0.000 1.051 60 K CA 1.530 57.573 56.287 -0.407 0.000 0.957 60 K CB 0.178 32.210 32.500 -0.781 0.000 0.738 60 K HN 0.075 nan 8.250 nan 0.000 0.447 61 T N -1.123 113.285 114.554 -0.243 0.000 2.852 61 T HA 0.079 4.429 4.350 0.000 0.000 0.256 61 T C 1.249 175.899 174.700 -0.084 0.000 1.038 61 T CA 1.210 63.225 62.100 -0.142 0.000 1.141 61 T CB 0.065 68.859 68.868 -0.123 0.000 0.869 61 T HN 0.533 nan 8.240 nan 0.000 0.439 62 G N 1.660 110.419 108.800 -0.067 0.000 2.253 62 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 62 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 62 G C 0.089 174.993 174.900 0.006 0.000 0.997 62 G CA 0.117 45.200 45.100 -0.028 0.000 0.640 62 G HN 0.740 nan 8.290 nan 0.000 0.496 63 K N -0.539 119.866 120.400 0.009 0.000 2.281 63 K HA 0.805 5.125 4.320 0.000 0.000 0.242 63 K C -0.991 175.664 176.600 0.092 0.000 0.971 63 K CA -1.249 55.070 56.287 0.053 0.000 0.834 63 K CB 2.277 34.793 32.500 0.027 0.000 1.181 63 K HN 0.159 nan 8.250 nan 0.000 0.435 64 F N 1.377 121.326 119.950 -0.001 0.000 2.379 64 F HA 0.380 4.907 4.527 0.000 0.000 0.332 64 F C -0.686 175.133 175.800 0.033 0.000 1.096 64 F CA -0.185 57.825 58.000 0.017 0.000 1.105 64 F CB 1.698 40.715 39.000 0.028 0.000 1.189 64 F HN 0.780 nan 8.300 nan 0.000 0.515 65 E N 4.270 123.859 120.200 -1.018 0.000 2.274 65 E HA 0.149 4.499 4.350 0.000 0.000 0.269 65 E C -1.035 175.040 176.600 -0.876 0.000 0.891 65 E CA -0.500 55.511 56.400 -0.649 0.000 0.784 65 E CB 0.701 30.211 29.700 -0.317 0.000 1.225 65 E HN 0.600 nan 8.360 nan 0.000 0.412 66 Y N 3.354 123.334 120.300 -0.534 0.000 2.269 66 Y HA 0.187 4.737 4.550 0.000 0.000 0.294 66 Y C 0.605 176.402 175.900 -0.170 0.000 1.120 66 Y CA 0.813 58.769 58.100 -0.240 0.000 1.159 66 Y CB 0.515 39.013 38.460 0.062 0.000 1.024 66 Y HN 0.476 nan 8.280 nan 0.000 0.532 67 D N 1.194 121.521 120.400 -0.122 0.000 2.348 67 D HA 0.009 4.649 4.640 0.000 0.000 0.259 67 D C 1.572 177.683 176.300 -0.315 0.000 1.296 67 D CA 0.468 54.353 54.000 -0.190 0.000 0.931 67 D CB 1.189 41.972 40.800 -0.029 0.000 1.067 67 D HN 0.325 nan 8.370 nan 0.000 0.503 68 V N 2.905 122.527 119.914 -0.487 0.000 2.568 68 V HA -0.215 3.905 4.120 0.000 0.000 0.253 68 V C 2.077 177.785 176.094 -0.643 0.000 1.072 68 V CA 1.144 63.014 62.300 -0.717 0.000 1.084 68 V CB -0.509 30.584 31.823 -1.217 0.000 0.676 68 V HN 0.209 nan 8.190 nan 0.000 0.469 69 K N 0.995 121.172 120.400 -0.373 0.000 2.281 69 K HA -0.026 4.295 4.320 0.000 0.000 0.203 69 K C 1.873 178.422 176.600 -0.085 0.000 1.046 69 K CA 1.328 57.529 56.287 -0.144 0.000 0.938 69 K CB -0.334 32.119 32.500 -0.078 0.000 0.737 69 K HN 0.618 nan 8.250 nan 0.000 0.458 70 K N -0.208 120.125 120.400 -0.111 0.000 2.397 70 K HA 0.225 4.545 4.320 0.000 0.000 0.202 70 K C -0.372 176.198 176.600 -0.050 0.000 1.022 70 K CA -0.103 56.147 56.287 -0.061 0.000 1.141 70 K CB 0.514 32.982 32.500 -0.054 0.000 0.857 70 K HN 0.035 nan 8.250 nan 0.000 0.514 71 I N 1.915 122.450 120.570 -0.059 0.000 2.312 71 I HA 0.019 4.189 4.170 0.000 0.000 0.291 71 I C -0.079 176.109 176.117 0.118 0.000 1.031 71 I CA -0.691 60.626 61.300 0.030 0.000 1.293 71 I CB 0.814 38.851 38.000 0.061 0.000 1.403 71 I HN 0.010 nan 8.210 nan 0.000 0.484 72 D N 5.583 126.061 120.400 0.130 0.000 2.426 72 D HA 0.210 4.850 4.640 0.000 0.000 0.261 72 D C 1.018 177.479 176.300 0.269 0.000 1.245 72 D CA 1.653 55.744 54.000 0.151 0.000 0.917 72 D CB 0.334 41.204 40.800 0.117 0.000 1.123 72 D HN 0.829 nan 8.370 nan 0.000 0.508 73 G N 3.210 112.114 108.800 0.172 0.000 2.141 73 G HA2 -0.310 3.651 3.960 0.000 0.000 0.231 73 G HA3 -0.310 3.651 3.960 0.000 0.000 0.231 73 G C 0.036 174.923 174.900 -0.020 0.000 0.984 73 G CA -0.017 45.179 45.100 0.160 0.000 0.660 73 G HN 0.588 nan 8.290 nan 0.000 0.525 74 Y N 1.807 121.921 120.300 -0.311 0.000 2.544 74 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 74 Y C -0.050 175.407 175.900 -0.738 0.000 1.136 74 Y CA -0.476 57.080 58.100 -0.907 0.000 1.417 74 Y CB 0.909 38.971 38.460 -0.663 0.000 1.229 74 Y HN 0.179 nan 8.280 nan 0.000 0.532 75 D N 4.937 124.381 120.400 -1.592 0.000 2.505 75 D HA 0.119 4.759 4.640 0.000 0.000 0.250 75 D C 0.746 176.367 176.300 -1.132 0.000 1.164 75 D CA -0.363 53.033 54.000 -1.005 0.000 0.870 75 D CB 0.925 41.478 40.800 -0.411 0.000 1.160 75 D HN 0.767 nan 8.370 nan 0.000 0.549 76 E N 1.829 121.382 120.200 -1.079 0.000 2.187 76 E HA -0.253 4.097 4.350 0.000 0.000 0.199 76 E C 1.112 177.569 176.600 -0.239 0.000 1.004 76 E CA 1.823 57.861 56.400 -0.602 0.000 0.813 76 E CB 0.250 29.767 29.700 -0.304 0.000 0.736 76 E HN 0.575 nan 8.360 nan 0.000 0.468 77 T N -2.277 112.158 114.554 -0.198 0.000 3.065 77 T HA 0.131 4.481 4.350 0.000 0.000 0.252 77 T C 0.722 175.410 174.700 -0.020 0.000 1.099 77 T CA -0.150 61.903 62.100 -0.079 0.000 1.063 77 T CB 0.269 69.092 68.868 -0.075 0.000 0.948 77 T HN -0.038 nan 8.240 nan 0.000 0.506 78 K N 0.411 120.815 120.400 0.007 0.000 2.295 78 K HA 0.743 5.063 4.320 0.000 0.000 0.239 78 K C -0.973 175.786 176.600 0.266 0.000 0.991 78 K CA -0.978 55.363 56.287 0.089 0.000 0.845 78 K CB 2.011 34.546 32.500 0.059 0.000 1.197 78 K HN 0.163 nan 8.250 nan 0.000 0.441 79 A N 2.471 125.338 122.820 0.079 0.000 2.282 79 A HA 0.545 4.865 4.320 0.000 0.000 0.319 79 A C -2.487 174.790 177.584 -0.512 0.000 1.121 79 A CA -1.710 50.241 52.037 -0.142 0.000 0.836 79 A CB 0.249 19.142 19.000 -0.178 0.000 1.146 79 A HN 0.531 nan 8.150 nan 0.000 0.494 80 P HA 0.144 nan 4.420 nan 0.000 0.269 80 P C -2.423 174.279 177.300 -0.995 0.000 1.211 80 P CA -0.347 61.678 63.100 -1.790 0.000 0.781 80 P CB -0.406 30.164 31.700 -1.883 0.000 0.877 81 P HA 0.030 nan 4.420 nan 0.000 0.263 81 P C -0.476 176.667 177.300 -0.261 0.000 1.195 81 P CA 0.465 63.306 63.100 -0.431 0.000 0.762 81 P CB 0.072 31.623 31.700 -0.249 0.000 0.799 82 A N 3.656 126.382 122.820 -0.157 0.000 2.770 82 A HA 0.095 4.416 4.320 0.000 0.000 0.292 82 A C 0.559 178.133 177.584 -0.016 0.000 1.604 82 A CA 0.492 52.478 52.037 -0.086 0.000 1.271 82 A CB -0.982 17.977 19.000 -0.069 0.000 1.075 82 A HN 0.588 nan 8.150 nan 0.000 0.573 83 E N 0.000 120.219 120.200 0.032 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.445 56.400 0.075 0.000 0.976 83 E CB 0.000 29.786 29.700 0.143 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440