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 2w4d_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 I N 1.970 122.553 120.570 0.022 0.000 2.336 3 I HA 0.561 4.730 4.170 -0.001 0.000 0.292 3 I C 0.233 176.387 176.117 0.061 0.000 0.991 3 I CA -0.409 60.916 61.300 0.042 0.000 1.227 3 I CB 0.929 38.952 38.000 0.039 0.000 1.366 3 I HN 0.784 nan 8.210 nan 0.000 0.466 4 V N 4.636 124.612 119.914 0.103 0.000 3.074 4 V HA 0.723 4.842 4.120 -0.001 0.000 0.314 4 V C -0.448 175.776 176.094 0.216 0.000 1.117 4 V CA -1.046 61.362 62.300 0.180 0.000 1.014 4 V CB 2.640 34.608 31.823 0.242 0.000 1.057 4 V HN 0.848 nan 8.190 nan 0.000 0.438 5 R N 1.463 122.124 120.500 0.267 0.000 2.532 5 R HA 0.816 5.156 4.340 -0.001 0.000 0.297 5 R C -1.012 175.352 176.300 0.107 0.000 0.984 5 R CA -0.192 55.996 56.100 0.147 0.000 0.884 5 R CB 1.846 32.196 30.300 0.083 0.000 1.182 5 R HN 1.277 nan 8.270 nan 0.000 0.442 6 A N 3.937 126.694 122.820 -0.104 0.000 2.343 6 A HA 0.308 4.628 4.320 -0.001 0.000 0.316 6 A C -1.500 175.936 177.584 -0.247 0.000 1.104 6 A CA -0.655 51.126 52.037 -0.427 0.000 0.768 6 A CB 0.929 19.473 19.000 -0.759 0.000 1.213 6 A HN 0.918 nan 8.150 nan 0.000 0.456 7 H N 3.764 122.623 119.070 -0.353 0.000 2.556 7 H HA 0.606 5.161 4.556 -0.001 0.000 0.310 7 H C -1.156 174.024 175.328 -0.247 0.000 1.057 7 H CA -0.602 55.284 56.048 -0.270 0.000 1.264 7 H CB 0.498 30.158 29.762 -0.169 0.000 1.404 7 H HN 0.575 nan 8.280 nan 0.000 0.462 8 L N 4.494 125.638 121.223 -0.132 0.000 2.334 8 L HA 0.470 4.809 4.340 -0.001 0.000 0.272 8 L C -0.250 176.484 176.870 -0.227 0.000 1.020 8 L CA -1.073 53.643 54.840 -0.207 0.000 0.812 8 L CB 1.587 43.574 42.059 -0.121 0.000 1.264 8 L HN 0.509 nan 8.230 nan 0.000 0.439 9 K N 3.355 123.633 120.400 -0.205 0.000 2.613 9 K HA 0.544 4.864 4.320 -0.001 0.000 0.248 9 K C -1.178 175.275 176.600 -0.245 0.000 0.959 9 K CA -0.275 55.874 56.287 -0.230 0.000 0.855 9 K CB 2.076 34.532 32.500 -0.073 0.000 1.143 9 K HN 0.452 nan 8.250 nan 0.000 0.437 10 I N 3.895 124.195 120.570 -0.451 0.000 2.354 10 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 10 I C -0.616 175.152 176.117 -0.581 0.000 0.989 10 I CA -0.868 60.197 61.300 -0.391 0.000 1.188 10 I CB 0.771 38.511 38.000 -0.433 0.000 1.342 10 I HN 0.362 nan 8.210 nan 0.000 0.457 11 Y N 3.564 123.757 120.300 -0.179 0.000 2.562 11 Y HA 0.890 5.440 4.550 -0.001 0.000 0.343 11 Y C 0.787 176.619 175.900 -0.114 0.000 1.025 11 Y CA -0.583 57.438 58.100 -0.132 0.000 1.082 11 Y CB 1.911 40.316 38.460 -0.093 0.000 1.264 11 Y HN 0.773 nan 8.280 nan 0.000 0.478 12 G N 0.778 109.621 108.800 0.072 0.000 2.295 12 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.195 12 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.195 12 G C -1.220 173.682 174.900 0.004 0.000 1.269 12 G CA -1.087 44.032 45.100 0.031 0.000 1.170 12 G HN 0.673 nan 8.290 nan 0.000 0.511 13 R N 0.829 121.336 120.500 0.011 0.000 2.593 13 R HA 0.452 4.792 4.340 -0.001 0.000 0.282 13 R C 1.083 177.399 176.300 0.026 0.000 1.300 13 R CA 0.476 56.587 56.100 0.018 0.000 1.221 13 R CB -0.008 30.310 30.300 0.031 0.000 1.157 13 R HN 1.131 nan 8.270 nan 0.000 0.555 14 V N -0.115 119.784 119.914 -0.025 0.000 3.432 14 V HA 0.274 4.394 4.120 -0.001 0.000 0.298 14 V C 0.207 176.281 176.094 -0.033 0.000 1.464 14 V CA -0.188 62.066 62.300 -0.077 0.000 1.046 14 V CB 0.263 31.861 31.823 -0.375 0.000 0.887 14 V HN 0.468 nan 8.190 nan 0.000 0.441 15 Q N 0.643 120.444 119.800 0.002 0.000 2.345 15 Q HA 0.642 4.982 4.340 -0.001 0.000 0.268 15 Q C 0.820 176.857 176.000 0.062 0.000 1.054 15 Q CA -0.339 55.483 55.803 0.032 0.000 0.835 15 Q CB 1.829 30.565 28.738 -0.003 0.000 1.339 15 Q HN 0.623 nan 8.270 nan 0.000 0.447 16 G N 0.417 109.263 108.800 0.078 0.000 2.160 16 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.251 16 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.251 16 G C 0.317 175.265 174.900 0.080 0.000 1.008 16 G CA 0.612 45.752 45.100 0.066 0.000 0.724 16 G HN 0.743 nan 8.290 nan 0.000 0.514 17 V N -3.987 116.003 119.914 0.126 0.000 3.252 17 V HA 0.690 4.809 4.120 -0.001 0.000 0.320 17 V C 1.565 177.757 176.094 0.162 0.000 1.459 17 V CA 0.839 63.217 62.300 0.131 0.000 1.095 17 V CB 0.139 32.054 31.823 0.154 0.000 0.997 17 V HN 2.140 nan 8.190 nan 0.000 0.469 18 G N 0.507 109.419 108.800 0.187 0.000 2.198 18 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 18 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 18 G C 0.212 175.319 174.900 0.345 0.000 1.042 18 G CA 0.636 45.878 45.100 0.237 0.000 0.791 18 G HN 0.579 nan 8.290 nan 0.000 0.502 19 F N 0.566 120.642 119.950 0.209 0.000 2.113 19 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 19 F C 2.777 178.745 175.800 0.280 0.000 1.103 19 F CA 2.170 60.310 58.000 0.234 0.000 1.248 19 F CB -0.172 38.910 39.000 0.137 0.000 0.999 19 F HN 0.255 nan 8.300 nan 0.000 0.475 20 R N -1.264 119.556 120.500 0.534 0.000 2.083 20 R HA -0.258 4.081 4.340 -0.001 0.000 0.237 20 R C 2.117 178.630 176.300 0.355 0.000 1.137 20 R CA 2.037 58.397 56.100 0.432 0.000 0.951 20 R CB -1.266 29.233 30.300 0.331 0.000 0.851 20 R HN 0.486 nan 8.270 nan 0.000 0.434 21 W N 1.556 122.955 121.300 0.164 0.000 2.335 21 W HA -0.175 4.485 4.660 -0.001 0.000 0.311 21 W C 2.171 178.710 176.519 0.033 0.000 1.213 21 W CA 1.815 59.216 57.345 0.094 0.000 1.274 21 W CB -0.255 29.248 29.460 0.071 0.000 1.148 21 W HN -0.071 nan 8.180 nan 0.000 0.498 22 S N 0.366 116.158 115.700 0.154 0.000 2.383 22 S HA -0.260 4.209 4.470 -0.001 0.000 0.227 22 S C 1.866 176.200 174.600 -0.444 0.000 1.026 22 S CA 1.601 59.724 58.200 -0.127 0.000 0.981 22 S CB -0.652 62.669 63.200 0.201 0.000 0.818 22 S HN 0.439 nan 8.310 nan 0.000 0.472 23 M N 1.225 120.711 119.600 -0.190 0.000 2.175 23 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 23 M C 2.337 178.271 176.300 -0.611 0.000 1.063 23 M CA 1.373 56.457 55.300 -0.359 0.000 1.119 23 M CB -0.169 32.558 32.600 0.211 0.000 1.377 23 M HN 0.315 nan 8.290 nan 0.000 0.415 24 Q N 0.240 119.821 119.800 -0.365 0.000 2.050 24 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 24 Q C 2.171 177.862 176.000 -0.514 0.000 0.980 24 Q CA 1.805 57.400 55.803 -0.347 0.000 0.840 24 Q CB -0.214 28.514 28.738 -0.017 0.000 0.898 24 Q HN 0.540 nan 8.270 nan 0.000 0.424 25 R N 0.097 120.206 120.500 -0.651 0.000 2.080 25 R HA -0.217 4.123 4.340 -0.001 0.000 0.236 25 R C 2.075 178.018 176.300 -0.596 0.000 1.137 25 R CA 1.910 57.610 56.100 -0.666 0.000 0.943 25 R CB -0.164 29.592 30.300 -0.907 0.000 0.846 25 R HN 0.182 nan 8.270 nan 0.000 0.431 26 E N 0.136 119.879 120.200 -0.762 0.000 2.110 26 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 26 E C 1.694 177.918 176.600 -0.626 0.000 0.988 26 E CA 1.627 57.541 56.400 -0.809 0.000 0.804 26 E CB -0.200 28.652 29.700 -1.413 0.000 0.745 26 E HN 0.484 nan 8.360 nan 0.000 0.458 27 A N 0.488 122.886 122.820 -0.704 0.000 1.877 27 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 27 A C 2.167 179.534 177.584 -0.361 0.000 1.186 27 A CA 1.718 53.377 52.037 -0.630 0.000 0.620 27 A CB -0.443 17.817 19.000 -1.234 0.000 0.822 27 A HN 0.170 nan 8.150 nan 0.000 0.443 28 R N -0.416 119.892 120.500 -0.319 0.000 2.096 28 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 28 R C 2.377 178.575 176.300 -0.170 0.000 1.127 28 R CA 1.626 57.617 56.100 -0.182 0.000 0.968 28 R CB -0.287 29.916 30.300 -0.161 0.000 0.861 28 R HN 0.661 nan 8.270 nan 0.000 0.440 29 K N 1.208 121.473 120.400 -0.224 0.000 2.057 29 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 29 K C 1.745 178.254 176.600 -0.151 0.000 1.049 29 K CA 1.308 57.484 56.287 -0.186 0.000 0.931 29 K CB 0.002 32.363 32.500 -0.231 0.000 0.714 29 K HN 0.163 nan 8.250 nan 0.000 0.440 30 L N -0.378 120.740 121.223 -0.175 0.000 2.492 30 L HA 0.155 4.494 4.340 -0.001 0.000 0.223 30 L C 1.028 177.847 176.870 -0.084 0.000 1.132 30 L CA 0.466 55.232 54.840 -0.123 0.000 0.850 30 L CB -0.013 41.965 42.059 -0.135 0.000 0.966 30 L HN 0.599 nan 8.230 nan 0.000 0.454 31 G N 0.928 109.674 108.800 -0.089 0.000 2.171 31 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.238 31 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.238 31 G C -0.079 174.810 174.900 -0.017 0.000 1.039 31 G CA -0.022 45.051 45.100 -0.045 0.000 0.759 31 G HN 0.093 nan 8.290 nan 0.000 0.501 32 V N 0.799 120.694 119.914 -0.032 0.000 2.539 32 V HA 0.525 4.645 4.120 -0.001 0.000 0.292 32 V C 0.360 176.547 176.094 0.155 0.000 1.045 32 V CA -1.138 61.181 62.300 0.032 0.000 0.945 32 V CB 1.659 33.475 31.823 -0.012 0.000 0.993 32 V HN 0.391 nan 8.190 nan 0.000 0.464 33 N N 1.990 120.796 118.700 0.177 0.000 2.443 33 N HA 0.818 5.558 4.740 -0.001 0.000 0.293 33 N C 0.260 175.868 175.510 0.164 0.000 1.159 33 N CA 0.449 53.614 53.050 0.193 0.000 0.904 33 N CB 2.149 40.687 38.487 0.085 0.000 1.214 33 N HN 1.045 nan 8.380 nan 0.000 0.513 34 G N -0.483 108.280 108.800 -0.062 0.000 2.250 34 G HA2 0.048 4.008 3.960 -0.001 0.000 0.252 34 G HA3 0.048 4.008 3.960 -0.001 0.000 0.252 34 G C -2.067 172.313 174.900 -0.867 0.000 1.325 34 G CA -0.550 44.312 45.100 -0.397 0.000 1.091 34 G HN 0.613 nan 8.290 nan 0.000 0.476 35 W N -1.806 118.925 121.300 -0.948 0.000 3.025 35 W HA 0.802 5.462 4.660 -0.000 0.000 0.343 35 W C -1.552 174.680 176.519 -0.479 0.000 1.246 35 W CA -0.610 56.188 57.345 -0.911 0.000 1.178 35 W CB 1.133 30.348 29.460 -0.410 0.000 1.463 35 W HN 1.248 nan 8.180 nan 0.000 0.578 36 V N 1.943 122.047 119.914 0.317 0.000 3.087 36 V HA 0.844 4.964 4.120 -0.001 0.000 0.306 36 V C -1.141 175.196 176.094 0.405 0.000 1.187 36 V CA -0.886 61.678 62.300 0.440 0.000 0.999 36 V CB 2.390 34.507 31.823 0.490 0.000 1.049 36 V HN 0.860 nan 8.190 nan 0.000 0.431 37 R N 2.923 123.621 120.500 0.330 0.000 2.709 37 R HA 0.471 4.811 4.340 -0.001 0.000 0.270 37 R C -1.545 174.817 176.300 0.104 0.000 1.038 37 R CA -0.795 55.412 56.100 0.179 0.000 0.872 37 R CB 1.143 31.495 30.300 0.087 0.000 1.259 37 R HN 0.652 nan 8.270 nan 0.000 0.473 38 N N 1.135 119.868 118.700 0.054 0.000 2.499 38 N HA 0.344 5.084 4.740 -0.001 0.000 0.281 38 N C -0.734 174.771 175.510 -0.007 0.000 1.098 38 N CA -0.552 52.502 53.050 0.007 0.000 0.979 38 N CB 1.109 39.604 38.487 0.013 0.000 1.121 38 N HN 0.226 nan 8.380 nan 0.000 0.466 39 L N 2.826 124.030 121.223 -0.033 0.000 2.334 39 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 39 L C -1.282 175.573 176.870 -0.026 0.000 1.020 39 L CA -1.940 52.884 54.840 -0.026 0.000 0.812 39 L CB 1.789 43.829 42.059 -0.031 0.000 1.264 39 L HN 0.413 nan 8.230 nan 0.000 0.439 40 P HA -0.171 nan 4.420 nan 0.000 0.223 40 P C 0.382 177.678 177.300 -0.007 0.000 1.144 40 P CA 1.067 64.161 63.100 -0.010 0.000 0.783 40 P CB -0.024 31.673 31.700 -0.006 0.000 0.771 41 D N -1.406 118.989 120.400 -0.008 0.000 2.328 41 D HA 0.100 4.739 4.640 -0.001 0.000 0.226 41 D C 1.447 177.744 176.300 -0.006 0.000 1.066 41 D CA 0.395 54.397 54.000 0.004 0.000 0.861 41 D CB -0.847 39.967 40.800 0.024 0.000 0.912 41 D HN 0.239 nan 8.370 nan 0.000 0.521 42 G N -0.058 108.724 108.800 -0.030 0.000 2.176 42 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.253 42 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.253 42 G C 0.469 175.306 174.900 -0.105 0.000 0.979 42 G CA 0.489 45.563 45.100 -0.044 0.000 0.641 42 G HN 0.821 nan 8.290 nan 0.000 0.530 43 S N -1.088 114.510 115.700 -0.170 0.000 2.707 43 S HA 0.819 5.289 4.470 -0.001 0.000 0.276 43 S C -0.031 174.382 174.600 -0.312 0.000 1.179 43 S CA -0.234 57.746 58.200 -0.365 0.000 0.992 43 S CB 2.616 65.407 63.200 -0.682 0.000 1.030 43 S HN 1.003 nan 8.310 nan 0.000 0.554 44 V N 0.839 120.509 119.914 -0.407 0.000 2.555 44 V HA 0.576 4.695 4.120 -0.001 0.000 0.302 44 V C -0.258 175.715 176.094 -0.202 0.000 1.038 44 V CA -0.629 61.504 62.300 -0.279 0.000 0.887 44 V CB 1.496 33.063 31.823 -0.426 0.000 0.991 44 V HN 1.000 nan 8.190 nan 0.000 0.434 45 E N 2.329 122.522 120.200 -0.011 0.000 2.238 45 E HA 0.818 5.168 4.350 -0.001 0.000 0.267 45 E C -0.969 175.731 176.600 0.166 0.000 0.887 45 E CA -0.545 55.918 56.400 0.105 0.000 0.769 45 E CB 2.138 32.001 29.700 0.272 0.000 1.187 45 E HN 0.917 nan 8.360 nan 0.000 0.416 46 A N 2.641 125.439 122.820 -0.038 0.000 2.606 46 A HA 0.606 4.925 4.320 -0.001 0.000 0.293 46 A C -1.683 175.537 177.584 -0.607 0.000 1.082 46 A CA -0.574 51.270 52.037 -0.323 0.000 0.685 46 A CB 1.905 20.911 19.000 0.010 0.000 1.284 46 A HN 0.350 nan 8.150 nan 0.000 0.408 47 V N 1.953 121.253 119.914 -1.023 0.000 2.483 47 V HA 0.524 4.644 4.120 -0.001 0.000 0.297 47 V C -0.792 175.061 176.094 -0.402 0.000 1.027 47 V CA -0.278 61.538 62.300 -0.806 0.000 0.855 47 V CB 1.317 32.406 31.823 -1.223 0.000 0.995 47 V HN 0.707 nan 8.190 nan 0.000 0.424 48 L N 4.458 125.581 121.223 -0.167 0.000 2.362 48 L HA 0.759 5.099 4.340 -0.001 0.000 0.275 48 L C -0.471 176.404 176.870 0.007 0.000 0.998 48 L CA -0.461 54.387 54.840 0.014 0.000 0.820 48 L CB 2.103 44.191 42.059 0.049 0.000 1.270 48 L HN 0.637 nan 8.230 nan 0.000 0.415 49 E N 1.643 121.872 120.200 0.049 0.000 2.290 49 E HA 0.741 5.090 4.350 -0.001 0.000 0.274 49 E C -0.621 176.022 176.600 0.072 0.000 0.889 49 E CA -0.364 56.070 56.400 0.057 0.000 0.760 49 E CB 2.656 32.372 29.700 0.026 0.000 1.206 49 E HN 0.807 nan 8.360 nan 0.000 0.419 50 G N 2.968 111.814 108.800 0.077 0.000 2.368 50 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.269 50 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.269 50 G C -1.409 173.529 174.900 0.064 0.000 1.291 50 G CA -0.878 44.259 45.100 0.062 0.000 0.903 50 G HN 0.519 nan 8.290 nan 0.000 0.483 51 D N 1.620 122.048 120.400 0.046 0.000 2.425 51 D HA 0.155 4.795 4.640 -0.001 0.000 0.247 51 D C 1.679 178.012 176.300 0.055 0.000 1.147 51 D CA 0.591 54.614 54.000 0.039 0.000 0.879 51 D CB 1.366 42.179 40.800 0.022 0.000 1.179 51 D HN 0.646 nan 8.370 nan 0.000 0.456 52 E N 2.695 122.925 120.200 0.049 0.000 2.147 52 E HA -0.319 4.031 4.350 -0.001 0.000 0.199 52 E C 1.418 178.055 176.600 0.062 0.000 1.005 52 E CA 1.348 57.783 56.400 0.059 0.000 0.810 52 E CB -0.305 29.386 29.700 -0.016 0.000 0.736 52 E HN 0.681 nan 8.360 nan 0.000 0.460 53 E N 2.049 122.270 120.200 0.034 0.000 2.077 53 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 53 E C 2.274 178.899 176.600 0.042 0.000 0.989 53 E CA 1.074 57.492 56.400 0.031 0.000 0.800 53 E CB -0.331 29.378 29.700 0.014 0.000 0.746 53 E HN 0.341 nan 8.360 nan 0.000 0.452 54 R N 1.044 121.566 120.500 0.038 0.000 2.090 54 R HA 0.011 4.350 4.340 -0.001 0.000 0.228 54 R C 2.459 178.788 176.300 0.049 0.000 1.110 54 R CA 1.208 57.325 56.100 0.027 0.000 0.973 54 R CB -0.750 29.556 30.300 0.010 0.000 0.869 54 R HN 0.073 nan 8.270 nan 0.000 0.440 55 V N 2.298 122.265 119.914 0.089 0.000 2.358 55 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 55 V C 2.218 178.406 176.094 0.158 0.000 1.047 55 V CA 1.868 64.244 62.300 0.126 0.000 1.035 55 V CB -0.495 31.444 31.823 0.195 0.000 0.658 55 V HN 0.339 nan 8.190 nan 0.000 0.452 56 E N 0.312 120.621 120.200 0.181 0.000 2.110 56 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 56 E C 2.330 179.012 176.600 0.137 0.000 0.988 56 E CA 1.278 57.790 56.400 0.187 0.000 0.804 56 E CB -0.324 29.465 29.700 0.149 0.000 0.745 56 E HN 0.606 nan 8.360 nan 0.000 0.458 57 A N 1.385 124.265 122.820 0.100 0.000 1.902 57 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 57 A C 2.154 179.815 177.584 0.128 0.000 1.181 57 A CA 0.884 52.975 52.037 0.089 0.000 0.623 57 A CB -0.508 18.519 19.000 0.045 0.000 0.818 57 A HN 0.213 nan 8.150 nan 0.000 0.443 58 L N -0.464 120.822 121.223 0.105 0.000 2.109 58 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 58 L C 2.378 179.400 176.870 0.254 0.000 1.086 58 L CA 1.293 56.211 54.840 0.131 0.000 0.760 58 L CB -0.334 41.735 42.059 0.018 0.000 0.910 58 L HN 0.428 nan 8.230 nan 0.000 0.437 59 I N -0.558 120.136 120.570 0.206 0.000 2.226 59 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 59 I C 2.577 178.894 176.117 0.333 0.000 1.100 59 I CA 1.303 62.744 61.300 0.236 0.000 1.374 59 I CB -0.858 37.259 38.000 0.194 0.000 1.057 59 I HN 0.289 nan 8.210 nan 0.000 0.413 60 G N 0.269 109.214 108.800 0.241 0.000 2.446 60 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.217 60 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.217 60 G C 1.433 176.465 174.900 0.219 0.000 1.168 60 G CA 0.679 45.883 45.100 0.174 0.000 0.771 60 G HN 0.545 nan 8.290 nan 0.000 0.551 61 W N 1.911 123.257 121.300 0.077 0.000 2.338 61 W HA 0.008 4.667 4.660 -0.001 0.000 0.304 61 W C 2.638 179.192 176.519 0.058 0.000 1.212 61 W CA 2.171 59.535 57.345 0.032 0.000 1.264 61 W CB -0.195 29.243 29.460 -0.037 0.000 1.142 61 W HN 0.245 nan 8.180 nan 0.000 0.512 62 A N -0.756 122.122 122.820 0.097 0.000 2.131 62 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 62 A C 1.686 179.173 177.584 -0.161 0.000 1.158 62 A CA 1.724 53.725 52.037 -0.061 0.000 0.665 62 A CB -1.189 17.945 19.000 0.222 0.000 0.795 62 A HN 0.629 nan 8.150 nan 0.000 0.460 63 H N -2.284 116.704 119.070 -0.137 0.000 2.548 63 H HA 0.007 4.562 4.556 -0.000 0.000 0.268 63 H C 2.110 177.338 175.328 -0.168 0.000 0.975 63 H CA 1.480 57.474 56.048 -0.091 0.000 1.195 63 H CB 0.391 30.127 29.762 -0.044 0.000 1.397 63 H HN 0.666 nan 8.280 nan 0.000 0.572 64 Q N 0.347 119.990 119.800 -0.263 0.000 2.389 64 Q HA 0.211 4.551 4.340 -0.001 0.000 0.201 64 Q C 0.809 176.483 176.000 -0.543 0.000 0.956 64 Q CA 1.029 56.634 55.803 -0.331 0.000 0.871 64 Q CB 0.481 29.025 28.738 -0.324 0.000 0.990 64 Q HN 0.433 nan 8.270 nan 0.000 0.554 65 G N 0.863 108.912 108.800 -1.251 0.000 2.804 65 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.230 65 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.230 65 G C -2.325 172.194 174.900 -0.634 0.000 1.386 65 G CA -0.302 43.907 45.100 -1.485 0.000 0.875 65 G HN 0.421 nan 8.290 nan 0.000 0.557 66 P HA 0.181 nan 4.420 nan 0.000 0.270 66 P C -1.843 175.444 177.300 -0.022 0.000 1.223 66 P CA -0.544 62.552 63.100 -0.008 0.000 0.785 66 P CB 0.247 31.984 31.700 0.062 0.000 0.923 67 P HA -0.179 nan 4.420 nan 0.000 0.219 67 P C 1.610 178.922 177.300 0.020 0.000 1.158 67 P CA 1.702 64.815 63.100 0.022 0.000 0.895 67 P CB -0.201 31.523 31.700 0.039 0.000 0.792 68 L N -2.584 118.660 121.223 0.036 0.000 2.478 68 L HA 0.038 4.378 4.340 -0.001 0.000 0.223 68 L C 1.239 178.141 176.870 0.054 0.000 1.140 68 L CA -0.264 54.601 54.840 0.043 0.000 0.842 68 L CB -0.739 41.351 42.059 0.052 0.000 0.953 68 L HN -0.080 nan 8.230 nan 0.000 0.452 69 A N 0.645 123.502 122.820 0.062 0.000 2.425 69 A HA 0.424 4.744 4.320 -0.001 0.000 0.249 69 A C 0.076 177.694 177.584 0.057 0.000 1.084 69 A CA -0.086 52.013 52.037 0.104 0.000 0.781 69 A CB 0.230 19.339 19.000 0.182 0.000 1.019 69 A HN 0.154 nan 8.150 nan 0.000 0.490 70 R N 2.330 122.867 120.500 0.062 0.000 2.513 70 R HA 0.298 4.638 4.340 -0.001 0.000 0.283 70 R C -1.373 174.946 176.300 0.030 0.000 1.535 70 R CA -0.442 55.678 56.100 0.033 0.000 1.315 70 R CB 0.782 31.097 30.300 0.026 0.000 1.163 70 R HN 0.451 nan 8.270 nan 0.000 0.573 71 V N 2.684 122.614 119.914 0.026 0.000 2.488 71 V HA 0.104 4.223 4.120 -0.001 0.000 0.277 71 V C 1.605 177.706 176.094 0.011 0.000 1.046 71 V CA 0.268 62.569 62.300 0.002 0.000 0.986 71 V CB 1.199 33.001 31.823 -0.034 0.000 0.989 71 V HN 0.730 nan 8.190 nan 0.000 0.475 72 T N 1.981 116.547 114.554 0.020 0.000 3.014 72 T HA 0.272 4.621 4.350 -0.001 0.000 0.250 72 T C 0.583 175.299 174.700 0.026 0.000 1.060 72 T CA -0.125 61.990 62.100 0.025 0.000 1.040 72 T CB 0.312 69.194 68.868 0.022 0.000 0.971 72 T HN 0.551 nan 8.240 nan 0.000 0.497 73 R N -0.028 120.492 120.500 0.033 0.000 2.604 73 R HA 0.582 4.922 4.340 -0.001 0.000 0.261 73 R C -2.611 173.723 176.300 0.057 0.000 1.080 73 R CA -0.573 55.545 56.100 0.030 0.000 0.917 73 R CB 1.919 32.193 30.300 -0.044 0.000 1.252 73 R HN 0.068 nan 8.270 nan 0.000 0.456 74 V N 2.878 122.803 119.914 0.018 0.000 2.577 74 V HA 0.421 4.540 4.120 -0.001 0.000 0.303 74 V C -0.866 175.251 176.094 0.039 0.000 1.042 74 V CA -0.764 61.525 62.300 -0.019 0.000 0.872 74 V CB 1.921 33.596 31.823 -0.246 0.000 0.998 74 V HN 0.774 nan 8.190 nan 0.000 0.423 75 E N 2.792 123.018 120.200 0.044 0.000 2.145 75 E HA 0.614 4.963 4.350 -0.001 0.000 0.270 75 E C -1.153 175.388 176.600 -0.099 0.000 0.906 75 E CA -0.461 55.936 56.400 -0.006 0.000 0.761 75 E CB 2.771 32.485 29.700 0.024 0.000 1.116 75 E HN 0.416 nan 8.360 nan 0.000 0.408 76 V N 3.435 123.279 119.914 -0.117 0.000 2.667 76 V HA 0.509 4.629 4.120 -0.001 0.000 0.308 76 V C -1.030 174.906 176.094 -0.263 0.000 1.048 76 V CA -0.514 61.633 62.300 -0.256 0.000 0.928 76 V CB 1.789 33.420 31.823 -0.319 0.000 1.004 76 V HN 0.477 nan 8.190 nan 0.000 0.444 77 K N 5.309 125.498 120.400 -0.351 0.000 2.601 77 K HA 0.306 4.625 4.320 -0.001 0.000 0.249 77 K C -1.829 174.626 176.600 -0.241 0.000 0.966 77 K CA -0.372 55.806 56.287 -0.182 0.000 0.827 77 K CB 1.281 33.741 32.500 -0.067 0.000 1.178 77 K HN 0.723 nan 8.250 nan 0.000 0.437 78 W N 3.293 124.622 121.300 0.048 0.000 2.315 78 W HA 0.329 4.988 4.660 -0.001 0.000 0.316 78 W C 0.591 177.136 176.519 0.044 0.000 1.211 78 W CA -0.260 57.111 57.345 0.043 0.000 1.201 78 W CB 0.917 30.396 29.460 0.031 0.000 1.184 78 W HN 0.413 nan 8.180 nan 0.000 0.544 79 E N 0.657 120.999 120.200 0.236 0.000 2.450 79 E HA 0.251 4.600 4.350 -0.001 0.000 0.272 79 E C -0.842 175.839 176.600 0.136 0.000 0.967 79 E CA -1.323 55.166 56.400 0.149 0.000 0.818 79 E CB 1.126 30.878 29.700 0.086 0.000 1.401 79 E HN 0.143 nan 8.360 nan 0.000 0.450 80 Q N 1.566 121.421 119.800 0.091 0.000 2.296 80 Q HA 0.257 4.596 4.340 -0.001 0.000 0.262 80 Q C -2.284 173.753 176.000 0.061 0.000 0.981 80 Q CA -1.691 54.156 55.803 0.073 0.000 0.905 80 Q CB 0.670 29.440 28.738 0.053 0.000 1.186 80 Q HN 0.206 nan 8.270 nan 0.000 0.399 81 P HA -0.032 nan 4.420 nan 0.000 0.266 81 P C 0.017 177.339 177.300 0.037 0.000 1.193 81 P CA 0.443 63.572 63.100 0.049 0.000 0.770 81 P CB 0.575 32.306 31.700 0.051 0.000 0.836 82 K N 1.350 121.769 120.400 0.031 0.000 2.402 82 K HA 0.272 4.592 4.320 -0.001 0.000 0.204 82 K C 0.838 177.454 176.600 0.027 0.000 1.056 82 K CA 0.394 56.698 56.287 0.028 0.000 1.069 82 K CB 0.541 33.059 32.500 0.030 0.000 0.888 82 K HN 0.771 nan 8.250 nan 0.000 0.546 83 G N 2.384 111.200 108.800 0.027 0.000 2.141 83 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.195 83 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.195 83 G C -0.365 174.552 174.900 0.028 0.000 1.012 83 G CA -0.419 44.697 45.100 0.026 0.000 0.696 83 G HN 0.153 nan 8.290 nan 0.000 0.508 84 E N 0.106 120.324 120.200 0.029 0.000 2.481 84 E HA 0.248 4.598 4.350 -0.001 0.000 0.263 84 E C 0.338 176.958 176.600 0.033 0.000 0.992 84 E CA 0.577 56.996 56.400 0.031 0.000 0.938 84 E CB 0.964 30.672 29.700 0.014 0.000 0.933 84 E HN 0.482 nan 8.360 nan 0.000 0.453 85 K N 0.527 120.948 120.400 0.034 0.000 2.578 85 K HA 0.438 4.757 4.320 -0.001 0.000 0.250 85 K C -0.508 176.117 176.600 0.043 0.000 0.955 85 K CA 0.066 56.375 56.287 0.036 0.000 0.825 85 K CB 1.435 33.952 32.500 0.027 0.000 1.151 85 K HN 0.708 nan 8.250 nan 0.000 0.432 86 G N 2.639 111.476 108.800 0.061 0.000 2.733 86 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.686 86 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.686 86 G C -1.457 173.518 174.900 0.124 0.000 1.373 86 G CA -0.732 44.418 45.100 0.083 0.000 0.838 86 G HN 0.475 nan 8.290 nan 0.000 0.588 87 F N 2.659 122.613 119.950 0.006 0.000 2.426 87 F HA 0.763 5.290 4.527 0.000 0.000 0.348 87 F C 0.883 176.708 175.800 0.042 0.000 1.124 87 F CA -0.772 57.240 58.000 0.019 0.000 1.008 87 F CB 1.070 40.054 39.000 -0.027 0.000 1.139 87 F HN 0.798 nan 8.300 nan 0.000 0.452 88 R N 5.642 126.061 120.500 -0.135 0.000 2.888 88 R HA 0.700 5.039 4.340 -0.001 0.000 0.266 88 R C -1.681 174.642 176.300 0.039 0.000 1.020 88 R CA -0.972 55.142 56.100 0.024 0.000 0.963 88 R CB 1.874 32.182 30.300 0.013 0.000 1.197 88 R HN 0.618 nan 8.270 nan 0.000 0.481 89 I N 2.863 123.501 120.570 0.114 0.000 2.304 89 I HA 0.230 4.400 4.170 -0.001 0.000 0.291 89 I C 0.497 176.650 176.117 0.059 0.000 1.018 89 I CA -0.874 60.510 61.300 0.140 0.000 1.260 89 I CB 1.547 39.654 38.000 0.177 0.000 1.390 89 I HN 0.511 nan 8.210 nan 0.000 0.475 90 V N 3.503 123.428 119.914 0.019 0.000 3.284 90 V HA 0.945 5.065 4.120 -0.001 0.000 0.309 90 V C 0.162 176.209 176.094 -0.078 0.000 1.190 90 V CA -0.638 61.607 62.300 -0.091 0.000 1.038 90 V CB 1.525 33.173 31.823 -0.292 0.000 1.198 90 V HN 0.705 nan 8.190 nan 0.000 0.465 91 A N 0.000 122.745 122.820 -0.126 0.000 2.254 91 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 91 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 91 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486