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 1waa_1_A DATA FIRST_RESID -2 DATA SEQUENCE AMALIEVEKP LYGVEVFVGE TAHFEIELSE PDVHGQWKLK GQPLAASPDC DATA SEQUENCE EIIEDGKKHI LILHNCQLGM TGEVSFQAAN TKSAANLKVK EL 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 0.000 177.581 177.584 -0.005 0.000 1.274 -2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 -2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 -1 M N 1.814 121.410 119.600 -0.006 0.000 2.528 -1 M HA 0.659 5.139 4.480 0.000 0.000 0.321 -1 M C 0.578 176.875 176.300 -0.006 0.000 1.153 -1 M CA -0.619 54.678 55.300 -0.006 0.000 0.951 -1 M CB 2.160 34.756 32.600 -0.007 0.000 1.705 -1 M HN 1.023 nan 8.290 nan 0.000 0.451 0 A N 2.918 125.736 122.820 -0.004 0.000 2.498 0 A HA 0.411 4.731 4.320 0.000 0.000 0.239 0 A C -0.074 177.507 177.584 -0.005 0.000 1.068 0 A CA -0.291 51.744 52.037 -0.003 0.000 0.766 0 A CB -0.068 18.931 19.000 -0.001 0.000 1.003 0 A HN 0.846 nan 8.150 nan 0.000 0.497 1 L N 2.334 123.553 121.223 -0.006 0.000 2.482 1 L HA 0.088 4.428 4.340 0.000 0.000 0.273 1 L C 0.363 177.231 176.870 -0.004 0.000 1.228 1 L CA -0.561 54.274 54.840 -0.008 0.000 0.827 1 L CB 0.031 42.083 42.059 -0.011 0.000 1.099 1 L HN 0.486 nan 8.230 nan 0.000 0.494 2 I N 1.522 122.090 120.570 -0.004 0.000 2.634 2 I HA 0.131 4.301 4.170 0.000 0.000 0.284 2 I C 0.387 176.509 176.117 0.008 0.000 1.124 2 I CA 0.262 61.566 61.300 0.006 0.000 1.417 2 I CB 0.484 38.490 38.000 0.009 0.000 1.396 2 I HN 0.689 nan 8.210 nan 0.000 0.571 3 E N 3.916 124.127 120.200 0.018 0.000 2.336 3 E HA 0.487 4.837 4.350 0.000 0.000 0.267 3 E C -1.258 175.360 176.600 0.030 0.000 0.906 3 E CA -0.961 55.450 56.400 0.018 0.000 0.781 3 E CB 2.631 32.340 29.700 0.014 0.000 1.261 3 E HN 0.209 nan 8.360 nan 0.000 0.436 4 V N 2.978 122.909 119.914 0.029 0.000 2.408 4 V HA 0.017 4.137 4.120 0.000 0.000 0.267 4 V C 0.773 176.887 176.094 0.034 0.000 1.047 4 V CA 0.037 62.357 62.300 0.035 0.000 0.937 4 V CB 0.857 32.700 31.823 0.033 0.000 0.999 4 V HN 0.661 nan 8.190 nan 0.000 0.472 5 E N 3.189 123.412 120.200 0.038 0.000 2.102 5 E HA 0.088 4.438 4.350 0.000 0.000 0.190 5 E C 0.292 176.925 176.600 0.054 0.000 0.971 5 E CA 0.676 57.100 56.400 0.039 0.000 0.821 5 E CB 0.350 30.071 29.700 0.036 0.000 0.777 5 E HN 0.542 nan 8.360 nan 0.000 0.460 6 K N 1.354 121.794 120.400 0.066 0.000 2.579 6 K HA 0.282 4.602 4.320 0.000 0.000 0.250 6 K C -2.609 174.065 176.600 0.123 0.000 0.952 6 K CA -1.892 54.460 56.287 0.108 0.000 0.857 6 K CB 2.618 35.180 32.500 0.103 0.000 1.123 6 K HN -0.089 nan 8.250 nan 0.000 0.433 7 P HA 0.096 nan 4.420 nan 0.000 0.276 7 P C -0.489 176.934 177.300 0.205 0.000 1.261 7 P CA -0.777 62.386 63.100 0.106 0.000 0.800 7 P CB 0.563 32.280 31.700 0.028 0.000 1.066 8 L N 0.924 122.260 121.223 0.188 0.000 2.525 8 L HA 0.056 4.396 4.340 0.000 0.000 0.278 8 L C 0.352 177.393 176.870 0.285 0.000 1.218 8 L CA 0.158 55.187 54.840 0.315 0.000 0.878 8 L CB -1.563 40.681 42.059 0.308 0.000 1.127 8 L HN 0.327 nan 8.230 nan 0.000 0.492 9 Y N 0.585 120.989 120.300 0.174 0.000 2.457 9 Y HA 0.537 5.087 4.550 -0.000 0.000 0.333 9 Y C 1.034 177.016 175.900 0.136 0.000 1.119 9 Y CA -0.672 57.490 58.100 0.104 0.000 1.143 9 Y CB 1.554 40.033 38.460 0.033 0.000 1.230 9 Y HN 0.705 nan 8.280 nan 0.000 0.469 10 G N 1.021 109.946 108.800 0.207 0.000 2.491 10 G HA2 0.399 4.359 3.960 0.000 0.000 0.242 10 G HA3 0.399 4.359 3.960 0.000 0.000 0.242 10 G C -1.128 173.803 174.900 0.051 0.000 1.266 10 G CA -0.244 44.962 45.100 0.177 0.000 0.844 10 G HN 0.411 nan 8.290 nan 0.000 0.571 11 V N 1.583 121.495 119.914 -0.004 0.000 2.735 11 V HA 0.436 4.556 4.120 0.000 0.000 0.310 11 V C -0.120 175.940 176.094 -0.056 0.000 1.061 11 V CA -0.761 61.442 62.300 -0.162 0.000 0.913 11 V CB 1.978 33.487 31.823 -0.524 0.000 1.005 11 V HN 0.866 nan 8.190 nan 0.000 0.428 12 E N 1.606 121.754 120.200 -0.087 0.000 2.195 12 E HA 0.788 5.138 4.350 0.000 0.000 0.271 12 E C -1.711 174.803 176.600 -0.143 0.000 0.923 12 E CA -0.453 55.878 56.400 -0.114 0.000 0.790 12 E CB 2.478 32.097 29.700 -0.134 0.000 1.155 12 E HN 0.445 nan 8.360 nan 0.000 0.402 13 V N 4.504 124.310 119.914 -0.180 0.000 2.924 13 V HA 0.381 4.501 4.120 0.000 0.000 0.300 13 V C -1.565 174.424 176.094 -0.176 0.000 1.227 13 V CA -0.622 61.603 62.300 -0.125 0.000 0.954 13 V CB 1.257 33.056 31.823 -0.041 0.000 1.055 13 V HN 0.609 nan 8.190 nan 0.000 0.429 14 F N 4.033 123.989 119.950 0.010 0.000 2.382 14 F HA 0.479 5.006 4.527 -0.000 0.000 0.331 14 F C 0.763 176.571 175.800 0.012 0.000 1.121 14 F CA -0.234 57.773 58.000 0.012 0.000 1.183 14 F CB 1.333 40.339 39.000 0.011 0.000 1.207 14 F HN 0.324 nan 8.300 nan 0.000 0.555 15 V N 2.675 122.731 119.914 0.237 0.000 2.790 15 V HA 0.084 4.204 4.120 0.000 0.000 0.304 15 V C 1.069 177.231 176.094 0.114 0.000 1.142 15 V CA 1.697 64.077 62.300 0.133 0.000 1.282 15 V CB -0.132 31.755 31.823 0.108 0.000 0.877 15 V HN 1.095 nan 8.190 nan 0.000 0.504 16 G N 3.135 111.983 108.800 0.079 0.000 2.234 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 16 G C 0.193 175.137 174.900 0.074 0.000 0.987 16 G CA 0.282 45.421 45.100 0.064 0.000 0.625 16 G HN 0.641 nan 8.290 nan 0.000 0.532 17 E N 0.295 120.552 120.200 0.095 0.000 2.330 17 E HA 0.577 4.927 4.350 0.000 0.000 0.256 17 E C 0.496 177.135 176.600 0.064 0.000 1.146 17 E CA 0.350 56.808 56.400 0.096 0.000 0.945 17 E CB 0.879 30.660 29.700 0.134 0.000 1.182 17 E HN 0.376 nan 8.360 nan 0.000 0.480 18 T N -1.859 112.722 114.554 0.045 0.000 2.859 18 T HA 0.671 5.021 4.350 0.000 0.000 0.281 18 T C -0.740 173.826 174.700 -0.224 0.000 1.005 18 T CA -0.688 61.352 62.100 -0.100 0.000 1.025 18 T CB 1.031 69.835 68.868 -0.106 0.000 0.977 18 T HN 0.410 nan 8.240 nan 0.000 0.458 19 A N 3.640 126.271 122.820 -0.315 0.000 2.317 19 A HA 0.718 5.038 4.320 0.000 0.000 0.327 19 A C -0.977 176.313 177.584 -0.490 0.000 1.178 19 A CA -0.690 51.176 52.037 -0.284 0.000 0.817 19 A CB 0.338 19.287 19.000 -0.085 0.000 1.189 19 A HN 1.021 nan 8.150 nan 0.000 0.489 20 H N 0.327 119.250 119.070 -0.244 0.000 2.529 20 H HA 0.641 5.197 4.556 0.000 0.000 0.348 20 H C -1.405 173.710 175.328 -0.356 0.000 1.079 20 H CA -0.352 55.572 56.048 -0.206 0.000 1.198 20 H CB 1.280 30.947 29.762 -0.158 0.000 1.521 20 H HN 0.539 nan 8.280 nan 0.000 0.514 21 F N 1.124 121.066 119.950 -0.013 0.000 2.561 21 F HA 0.430 4.957 4.527 0.000 0.000 0.321 21 F C -0.114 175.749 175.800 0.104 0.000 1.065 21 F CA -0.778 57.254 58.000 0.053 0.000 0.934 21 F CB 2.077 41.107 39.000 0.049 0.000 1.215 21 F HN 0.599 nan 8.300 nan 0.000 0.471 22 E N 2.333 122.755 120.200 0.369 0.000 2.343 22 E HA 0.704 5.054 4.350 0.000 0.000 0.278 22 E C -1.809 174.943 176.600 0.252 0.000 0.910 22 E CA -0.922 55.646 56.400 0.281 0.000 0.757 22 E CB 3.152 32.925 29.700 0.122 0.000 1.218 22 E HN 0.646 nan 8.360 nan 0.000 0.435 23 I N 0.646 121.304 120.570 0.146 0.000 2.802 23 I HA 0.423 4.593 4.170 0.000 0.000 0.298 23 I C -1.661 174.455 176.117 -0.000 0.000 1.176 23 I CA -0.660 60.650 61.300 0.016 0.000 1.025 23 I CB 2.257 40.125 38.000 -0.220 0.000 1.243 23 I HN 0.790 nan 8.210 nan 0.000 0.424 24 E N 6.733 126.945 120.200 0.019 0.000 2.199 24 E HA 0.515 4.865 4.350 0.000 0.000 0.265 24 E C -1.590 175.033 176.600 0.038 0.000 0.882 24 E CA -0.664 55.757 56.400 0.035 0.000 0.759 24 E CB 1.646 31.369 29.700 0.037 0.000 1.148 24 E HN 0.545 nan 8.360 nan 0.000 0.412 25 L N 2.132 123.394 121.223 0.065 0.000 2.431 25 L HA 0.269 4.609 4.340 0.000 0.000 0.260 25 L C 1.643 178.547 176.870 0.057 0.000 1.098 25 L CA -0.406 54.478 54.840 0.073 0.000 0.800 25 L CB 1.337 43.470 42.059 0.124 0.000 1.210 25 L HN 0.682 nan 8.230 nan 0.000 0.465 26 S N -1.418 114.311 115.700 0.047 0.000 2.515 26 S HA 0.075 4.545 4.470 0.000 0.000 0.231 26 S C 0.428 175.047 174.600 0.033 0.000 0.987 26 S CA 0.351 58.571 58.200 0.034 0.000 0.936 26 S CB -0.033 63.182 63.200 0.026 0.000 0.766 26 S HN 0.630 nan 8.310 nan 0.000 0.528 27 E N 1.091 121.317 120.200 0.044 0.000 2.372 27 E HA 0.404 4.754 4.350 0.000 0.000 0.279 27 E C -3.161 173.469 176.600 0.050 0.000 0.946 27 E CA -2.002 54.420 56.400 0.036 0.000 0.769 27 E CB 2.344 32.057 29.700 0.023 0.000 1.230 27 E HN 0.117 nan 8.360 nan 0.000 0.442 28 P HA 0.171 nan 4.420 nan 0.000 0.274 28 P C -0.396 176.928 177.300 0.039 0.000 1.237 28 P CA 0.046 63.167 63.100 0.035 0.000 0.793 28 P CB 0.524 32.235 31.700 0.019 0.000 0.977 29 D N -2.033 118.397 120.400 0.051 0.000 2.981 29 D HA -0.102 4.538 4.640 0.000 0.000 0.223 29 D C -0.374 175.945 176.300 0.032 0.000 1.151 29 D CA 0.608 54.642 54.000 0.056 0.000 0.827 29 D CB -1.935 38.879 40.800 0.024 0.000 1.101 29 D HN 0.091 nan 8.370 nan 0.000 0.426 30 V N 0.783 120.776 119.914 0.131 0.000 2.465 30 V HA 0.208 4.328 4.120 0.000 0.000 0.279 30 V C 0.828 177.084 176.094 0.271 0.000 1.045 30 V CA -0.337 62.019 62.300 0.093 0.000 0.938 30 V CB 1.312 33.215 31.823 0.132 0.000 0.986 30 V HN 0.139 nan 8.190 nan 0.000 0.467 31 H N 2.266 121.415 119.070 0.132 0.000 2.548 31 H HA 0.643 5.199 4.556 0.000 0.000 0.331 31 H C 0.509 175.829 175.328 -0.013 0.000 1.093 31 H CA 0.028 56.148 56.048 0.119 0.000 1.367 31 H CB 1.575 31.375 29.762 0.063 0.000 1.455 31 H HN 0.871 nan 8.280 nan 0.000 0.519 32 G N 0.878 109.722 108.800 0.072 0.000 2.788 32 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 32 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 32 G C -1.757 172.943 174.900 -0.333 0.000 1.392 32 G CA -0.697 44.163 45.100 -0.399 0.000 0.810 32 G HN 0.583 nan 8.290 nan 0.000 0.508 33 Q N -0.787 118.623 119.800 -0.650 0.000 2.309 33 Q HA 0.426 4.766 4.340 0.000 0.000 0.273 33 Q C -2.055 173.739 176.000 -0.343 0.000 1.040 33 Q CA -0.777 54.860 55.803 -0.277 0.000 0.834 33 Q CB 2.329 30.957 28.738 -0.182 0.000 1.345 33 Q HN 0.547 nan 8.270 nan 0.000 0.414 34 W N 2.642 123.929 121.300 -0.022 0.000 2.496 34 W HA 0.560 5.220 4.660 -0.000 0.000 0.327 34 W C -0.264 176.237 176.519 -0.031 0.000 1.086 34 W CA -0.360 57.006 57.345 0.035 0.000 1.222 34 W CB 1.629 31.147 29.460 0.097 0.000 1.304 34 W HN 0.447 nan 8.180 nan 0.000 0.547 35 K N 2.187 122.705 120.400 0.196 0.000 2.385 35 K HA 0.690 5.010 4.320 0.000 0.000 0.248 35 K C -1.583 175.053 176.600 0.059 0.000 0.955 35 K CA -0.998 55.341 56.287 0.086 0.000 0.816 35 K CB 2.399 34.909 32.500 0.017 0.000 1.250 35 K HN 0.397 nan 8.250 nan 0.000 0.434 36 L N 2.591 123.826 121.223 0.020 0.000 2.376 36 L HA 0.366 4.706 4.340 0.000 0.000 0.275 36 L C -0.931 175.934 176.870 -0.008 0.000 0.987 36 L CA -0.377 54.456 54.840 -0.013 0.000 0.828 36 L CB 0.927 42.975 42.059 -0.018 0.000 1.249 36 L HN 0.650 nan 8.230 nan 0.000 0.409 37 K N 3.922 124.315 120.400 -0.012 0.000 3.077 37 K HA -0.230 4.090 4.320 0.000 0.000 0.264 37 K C 0.865 177.461 176.600 -0.006 0.000 1.008 37 K CA 0.691 56.974 56.287 -0.007 0.000 0.740 37 K CB -1.600 30.898 32.500 -0.003 0.000 1.273 37 K HN 1.160 nan 8.250 nan 0.000 0.477 38 G N -0.699 108.096 108.800 -0.009 0.000 2.196 38 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 38 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 38 G C -0.134 174.761 174.900 -0.009 0.000 0.975 38 G CA 0.657 45.750 45.100 -0.011 0.000 0.648 38 G HN 0.327 nan 8.290 nan 0.000 0.538 39 Q N 0.670 120.468 119.800 -0.002 0.000 2.271 39 Q HA 0.415 4.755 4.340 0.000 0.000 0.258 39 Q C -2.301 173.706 176.000 0.012 0.000 0.936 39 Q CA -2.070 53.734 55.803 0.002 0.000 0.909 39 Q CB 2.127 30.867 28.738 0.002 0.000 1.253 39 Q HN 0.282 nan 8.270 nan 0.000 0.440 40 P HA 0.057 nan 4.420 nan 0.000 0.268 40 P C -0.419 176.904 177.300 0.038 0.000 1.205 40 P CA 0.058 63.174 63.100 0.027 0.000 0.771 40 P CB 0.724 32.431 31.700 0.013 0.000 0.858 41 L N 2.235 123.498 121.223 0.066 0.000 2.276 41 L HA 0.425 4.765 4.340 0.000 0.000 0.286 41 L C 0.929 177.826 176.870 0.045 0.000 1.061 41 L CA -0.773 54.097 54.840 0.051 0.000 0.807 41 L CB 0.928 43.020 42.059 0.055 0.000 1.177 41 L HN 0.379 nan 8.230 nan 0.000 0.429 42 A N 3.419 126.255 122.820 0.026 0.000 2.362 42 A HA 0.645 4.965 4.320 0.000 0.000 0.276 42 A C 0.394 177.989 177.584 0.019 0.000 1.153 42 A CA -0.435 51.617 52.037 0.023 0.000 0.813 42 A CB 0.568 19.578 19.000 0.016 0.000 1.081 42 A HN 0.790 nan 8.150 nan 0.000 0.507 43 A N 2.939 125.773 122.820 0.024 0.000 2.511 43 A HA 0.547 4.867 4.320 0.000 0.000 0.242 43 A C 0.786 178.379 177.584 0.016 0.000 1.069 43 A CA 0.630 52.678 52.037 0.018 0.000 0.763 43 A CB -0.315 18.701 19.000 0.027 0.000 1.001 43 A HN 2.190 nan 8.150 nan 0.000 0.498 44 S N 1.404 117.113 115.700 0.015 0.000 2.656 44 S HA 0.685 5.155 4.470 0.000 0.000 0.273 44 S C -2.618 172.002 174.600 0.033 0.000 1.168 44 S CA -0.878 57.335 58.200 0.020 0.000 0.817 44 S CB 1.038 64.248 63.200 0.018 0.000 1.146 44 S HN 0.222 nan 8.310 nan 0.000 0.475 45 P HA -0.008 nan 4.420 nan 0.000 0.217 45 P C 0.177 177.538 177.300 0.101 0.000 1.148 45 P CA 1.319 64.445 63.100 0.045 0.000 0.828 45 P CB -0.079 31.631 31.700 0.016 0.000 0.783 46 D N -2.521 117.931 120.400 0.086 0.000 2.339 46 D HA 0.049 4.689 4.640 0.000 0.000 0.217 46 D C -0.041 176.292 176.300 0.056 0.000 1.050 46 D CA 0.314 54.390 54.000 0.128 0.000 0.856 46 D CB -0.183 40.665 40.800 0.081 0.000 0.922 46 D HN 0.103 nan 8.370 nan 0.000 0.518 47 C N 1.620 120.931 119.300 0.018 0.000 2.789 47 C HA 0.384 4.844 4.460 0.000 0.000 0.324 47 C C -0.954 174.004 174.990 -0.054 0.000 1.042 47 C CA -0.588 58.400 59.018 -0.051 0.000 1.396 47 C CB -0.516 27.201 27.740 -0.038 0.000 1.870 47 C HN 0.011 nan 8.230 nan 0.000 0.470 48 E N 4.492 124.634 120.200 -0.098 0.000 2.158 48 E HA 0.566 4.916 4.350 0.000 0.000 0.271 48 E C -0.909 175.624 176.600 -0.111 0.000 0.911 48 E CA -0.366 55.997 56.400 -0.061 0.000 0.767 48 E CB 2.012 31.701 29.700 -0.018 0.000 1.120 48 E HN 0.659 nan 8.360 nan 0.000 0.405 49 I N 4.195 124.737 120.570 -0.047 0.000 2.362 49 I HA 0.359 4.529 4.170 0.000 0.000 0.289 49 I C -0.726 175.436 176.117 0.075 0.000 0.994 49 I CA -0.571 60.721 61.300 -0.013 0.000 1.158 49 I CB 0.929 38.987 38.000 0.098 0.000 1.315 49 I HN 0.350 nan 8.210 nan 0.000 0.451 50 I N 6.221 126.855 120.570 0.106 0.000 2.545 50 I HA 0.382 4.552 4.170 0.000 0.000 0.292 50 I C -0.789 175.393 176.117 0.109 0.000 1.040 50 I CA -0.340 61.013 61.300 0.088 0.000 1.068 50 I CB 2.069 40.095 38.000 0.043 0.000 1.251 50 I HN 0.453 nan 8.210 nan 0.000 0.424 51 E N 3.721 123.938 120.200 0.029 0.000 2.248 51 E HA 0.652 5.002 4.350 0.000 0.000 0.267 51 E C -1.452 175.095 176.600 -0.087 0.000 0.877 51 E CA -0.750 55.577 56.400 -0.122 0.000 0.759 51 E CB 2.086 31.710 29.700 -0.125 0.000 1.182 51 E HN 0.323 nan 8.360 nan 0.000 0.418 52 D N 2.020 122.346 120.400 -0.123 0.000 2.365 52 D HA 0.384 5.024 4.640 0.000 0.000 0.235 52 D C 0.611 176.874 176.300 -0.062 0.000 1.368 52 D CA 0.577 54.541 54.000 -0.060 0.000 1.001 52 D CB 0.675 41.456 40.800 -0.032 0.000 1.364 52 D HN 0.522 nan 8.370 nan 0.000 0.577 53 G N 4.708 113.482 108.800 -0.042 0.000 2.629 53 G HA2 -0.385 3.575 3.960 0.000 0.000 0.313 53 G HA3 -0.385 3.575 3.960 0.000 0.000 0.313 53 G C 0.954 175.839 174.900 -0.025 0.000 1.217 53 G CA 0.667 45.754 45.100 -0.021 0.000 0.994 53 G HN 0.544 nan 8.290 nan 0.000 0.549 54 K N 1.163 121.562 120.400 -0.002 0.000 2.486 54 K HA 0.076 4.396 4.320 0.000 0.000 0.194 54 K C 0.748 177.367 176.600 0.033 0.000 1.033 54 K CA 0.560 56.866 56.287 0.031 0.000 1.004 54 K CB 0.050 32.570 32.500 0.033 0.000 0.798 54 K HN 0.323 nan 8.250 nan 0.000 0.495 55 K N 1.228 121.610 120.400 -0.029 0.000 2.172 55 K HA 0.221 4.541 4.320 0.000 0.000 0.276 55 K C -0.820 175.701 176.600 -0.131 0.000 1.013 55 K CA -0.353 55.920 56.287 -0.024 0.000 0.913 55 K CB 1.163 33.657 32.500 -0.011 0.000 1.055 55 K HN 0.005 nan 8.250 nan 0.000 0.461 56 H N 1.280 120.343 119.070 -0.011 0.000 2.529 56 H HA 0.452 5.008 4.556 0.000 0.000 0.348 56 H C -0.702 174.790 175.328 0.272 0.000 1.079 56 H CA -0.451 55.647 56.048 0.083 0.000 1.198 56 H CB 1.196 30.800 29.762 -0.264 0.000 1.521 56 H HN 0.360 nan 8.280 nan 0.000 0.514 57 I N 3.132 123.919 120.570 0.362 0.000 2.608 57 I HA 0.247 4.417 4.170 0.000 0.000 0.295 57 I C -1.273 174.767 176.117 -0.128 0.000 1.049 57 I CA -0.922 60.485 61.300 0.178 0.000 1.063 57 I CB 2.135 40.181 38.000 0.077 0.000 1.248 57 I HN 0.282 nan 8.210 nan 0.000 0.424 58 L N 7.551 128.481 121.223 -0.489 0.000 2.356 58 L HA 0.649 4.989 4.340 0.000 0.000 0.277 58 L C -1.287 175.388 176.870 -0.324 0.000 0.996 58 L CA -0.087 54.300 54.840 -0.756 0.000 0.822 58 L CB 1.356 42.451 42.059 -1.606 0.000 1.256 58 L HN 0.397 nan 8.230 nan 0.000 0.413 59 I N 6.424 126.815 120.570 -0.298 0.000 2.382 59 I HA 0.361 4.531 4.170 0.000 0.000 0.286 59 I C -0.948 174.923 176.117 -0.411 0.000 1.002 59 I CA -0.513 60.572 61.300 -0.358 0.000 1.135 59 I CB 1.607 39.421 38.000 -0.310 0.000 1.288 59 I HN 0.447 nan 8.210 nan 0.000 0.448 60 L N 6.341 127.316 121.223 -0.414 0.000 2.295 60 L HA 0.445 4.785 4.340 0.000 0.000 0.281 60 L C -0.207 176.484 176.870 -0.298 0.000 1.018 60 L CA -0.637 54.040 54.840 -0.271 0.000 0.841 60 L CB 0.654 42.643 42.059 -0.118 0.000 1.218 60 L HN 0.537 nan 8.230 nan 0.000 0.424 61 H N 2.552 121.567 119.070 -0.091 0.000 2.505 61 H HA 0.117 4.673 4.556 -0.000 0.000 0.355 61 H C 0.506 175.812 175.328 -0.036 0.000 1.179 61 H CA -0.335 55.672 56.048 -0.068 0.000 1.343 61 H CB 1.211 30.944 29.762 -0.048 0.000 1.501 61 H HN 0.517 nan 8.280 nan 0.000 0.569 62 N N 0.374 119.151 118.700 0.129 0.000 2.705 62 N HA -0.199 4.541 4.740 0.000 0.000 0.255 62 N C -0.962 174.578 175.510 0.050 0.000 1.008 62 N CA 0.127 53.219 53.050 0.071 0.000 0.742 62 N CB -1.483 37.036 38.487 0.055 0.000 0.906 62 N HN 0.446 nan 8.380 nan 0.000 0.541 63 C N 0.823 120.149 119.300 0.042 0.000 2.634 63 C HA 0.145 4.605 4.460 0.000 0.000 0.417 63 C C 0.727 175.740 174.990 0.038 0.000 1.334 63 C CA -0.293 58.744 59.018 0.031 0.000 1.829 63 C CB 0.448 28.203 27.740 0.024 0.000 2.665 63 C HN 0.377 nan 8.230 nan 0.000 0.614 64 Q N 1.457 121.275 119.800 0.031 0.000 2.399 64 Q HA 0.336 4.676 4.340 0.000 0.000 0.276 64 Q C 0.625 176.643 176.000 0.029 0.000 1.098 64 Q CA -0.860 54.962 55.803 0.032 0.000 0.827 64 Q CB 1.154 29.907 28.738 0.026 0.000 1.386 64 Q HN 0.491 nan 8.270 nan 0.000 0.443 65 L N 1.551 122.792 121.223 0.030 0.000 2.089 65 L HA -0.143 4.197 4.340 0.000 0.000 0.213 65 L C 1.918 178.800 176.870 0.020 0.000 1.079 65 L CA 2.501 57.356 54.840 0.026 0.000 0.758 65 L CB -1.238 40.837 42.059 0.027 0.000 0.891 65 L HN 0.958 nan 8.230 nan 0.000 0.433 66 G N -1.894 106.917 108.800 0.018 0.000 2.535 66 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 66 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 66 G C 1.527 176.435 174.900 0.014 0.000 1.122 66 G CA 0.525 45.633 45.100 0.014 0.000 0.769 66 G HN 0.375 nan 8.290 nan 0.000 0.549 67 M N 0.737 120.347 119.600 0.016 0.000 2.595 67 M HA 0.068 4.548 4.480 0.000 0.000 0.248 67 M C 0.644 176.956 176.300 0.020 0.000 1.119 67 M CA 0.231 55.540 55.300 0.016 0.000 1.079 67 M CB 0.194 32.806 32.600 0.019 0.000 1.472 67 M HN -0.116 nan 8.290 nan 0.000 0.501 68 T N 1.559 116.125 114.554 0.020 0.000 2.867 68 T HA 0.409 4.759 4.350 0.000 0.000 0.297 68 T C 0.488 175.201 174.700 0.021 0.000 0.989 68 T CA 0.611 62.725 62.100 0.023 0.000 1.159 68 T CB 0.394 69.272 68.868 0.017 0.000 0.928 68 T HN 0.650 nan 8.240 nan 0.000 0.538 69 G N 2.419 111.236 108.800 0.027 0.000 2.350 69 G HA2 0.197 4.157 3.960 0.000 0.000 0.276 69 G HA3 0.197 4.157 3.960 0.000 0.000 0.276 69 G C -1.474 173.436 174.900 0.017 0.000 1.313 69 G CA -0.955 44.156 45.100 0.018 0.000 0.903 69 G HN 0.697 nan 8.290 nan 0.000 0.490 70 E N -0.311 119.890 120.200 0.002 0.000 2.229 70 E HA 0.507 4.857 4.350 0.000 0.000 0.283 70 E C -0.447 176.124 176.600 -0.048 0.000 1.030 70 E CA -0.502 55.893 56.400 -0.008 0.000 0.836 70 E CB 1.275 30.972 29.700 -0.004 0.000 1.068 70 E HN 0.342 nan 8.360 nan 0.000 0.401 71 V N 4.396 124.241 119.914 -0.115 0.000 2.427 71 V HA 0.322 4.442 4.120 0.000 0.000 0.286 71 V C -0.026 176.026 176.094 -0.070 0.000 1.034 71 V CA -0.325 61.851 62.300 -0.207 0.000 0.893 71 V CB 1.254 32.618 31.823 -0.765 0.000 0.982 71 V HN 0.786 nan 8.190 nan 0.000 0.452 72 S N 4.630 120.345 115.700 0.025 0.000 2.599 72 S HA 0.859 5.329 4.470 0.000 0.000 0.287 72 S C -1.159 173.453 174.600 0.022 0.000 1.105 72 S CA -0.691 57.523 58.200 0.023 0.000 0.899 72 S CB 2.339 65.526 63.200 -0.022 0.000 1.100 72 S HN 0.589 nan 8.310 nan 0.000 0.482 73 F N 0.771 120.536 119.950 -0.308 0.000 2.578 73 F HA 0.710 5.237 4.527 0.000 0.000 0.311 73 F C -0.897 174.664 175.800 -0.399 0.000 1.094 73 F CA -0.358 57.281 58.000 -0.600 0.000 0.923 73 F CB 2.085 40.443 39.000 -1.070 0.000 1.230 73 F HN 0.866 nan 8.300 nan 0.000 0.450 74 Q N 4.201 123.267 119.800 -1.224 0.000 2.289 74 Q HA 0.778 5.118 4.340 0.000 0.000 0.270 74 Q C -2.057 173.316 176.000 -1.045 0.000 1.038 74 Q CA -0.842 54.477 55.803 -0.807 0.000 0.812 74 Q CB 2.210 30.689 28.738 -0.432 0.000 1.300 74 Q HN 0.900 nan 8.270 nan 0.000 0.427 75 A N 3.048 125.498 122.820 -0.617 0.000 2.605 75 A HA 0.792 5.112 4.320 0.000 0.000 0.293 75 A C 0.249 177.724 177.584 -0.181 0.000 1.216 75 A CA 0.322 52.129 52.037 -0.383 0.000 0.742 75 A CB 0.350 19.215 19.000 -0.224 0.000 1.170 75 A HN 1.604 nan 8.150 nan 0.000 0.443 76 A N 2.492 125.218 122.820 -0.157 0.000 5.195 76 A HA -0.387 3.933 4.320 0.000 0.000 0.310 76 A C 1.746 179.274 177.584 -0.093 0.000 1.951 76 A CA 2.251 54.228 52.037 -0.099 0.000 0.714 76 A CB -1.738 17.224 19.000 -0.064 0.000 1.301 76 A HN 1.951 nan 8.150 nan 0.000 0.369 77 N N -0.426 118.236 118.700 -0.064 0.000 2.244 77 N HA 0.019 4.759 4.740 0.000 0.000 0.183 77 N C 0.663 176.141 175.510 -0.053 0.000 1.016 77 N CA 1.921 54.941 53.050 -0.051 0.000 0.866 77 N CB -0.162 38.306 38.487 -0.032 0.000 0.980 77 N HN 0.787 nan 8.380 nan 0.000 0.430 78 T N 0.715 115.239 114.554 -0.051 0.000 2.851 78 T HA 0.163 4.513 4.350 0.000 0.000 0.298 78 T C -0.340 174.329 174.700 -0.052 0.000 0.977 78 T CA -0.005 62.079 62.100 -0.026 0.000 1.126 78 T CB 0.919 69.797 68.868 0.018 0.000 0.916 78 T HN 0.277 nan 8.240 nan 0.000 0.529 79 K N 1.578 121.962 120.400 -0.026 0.000 2.525 79 K HA 0.621 4.941 4.320 0.000 0.000 0.254 79 K C -1.316 175.283 176.600 -0.001 0.000 0.934 79 K CA -0.648 55.612 56.287 -0.044 0.000 0.802 79 K CB 1.942 34.399 32.500 -0.071 0.000 1.295 79 K HN 0.516 nan 8.250 nan 0.000 0.433 80 S N 1.639 117.349 115.700 0.016 0.000 2.556 80 S HA 0.897 5.367 4.470 0.000 0.000 0.271 80 S C -1.965 172.650 174.600 0.026 0.000 1.135 80 S CA -0.318 57.899 58.200 0.028 0.000 0.858 80 S CB 1.719 64.949 63.200 0.050 0.000 1.114 80 S HN 0.891 nan 8.310 nan 0.000 0.468 81 A N 1.481 124.319 122.820 0.030 0.000 2.520 81 A HA 0.978 5.298 4.320 0.000 0.000 0.298 81 A C -0.769 176.850 177.584 0.058 0.000 1.051 81 A CA -0.130 51.926 52.037 0.032 0.000 0.690 81 A CB 1.336 20.340 19.000 0.007 0.000 1.281 81 A HN 1.641 nan 8.150 nan 0.000 0.402 82 A N 1.244 124.114 122.820 0.083 0.000 2.609 82 A HA 0.753 5.073 4.320 0.000 0.000 0.291 82 A C -0.807 176.866 177.584 0.149 0.000 1.096 82 A CA -0.662 51.459 52.037 0.140 0.000 0.684 82 A CB 1.016 20.177 19.000 0.268 0.000 1.282 82 A HN 0.903 nan 8.150 nan 0.000 0.412 83 N N 0.216 119.012 118.700 0.161 0.000 2.529 83 N HA 0.393 5.133 4.740 0.000 0.000 0.278 83 N C -1.376 174.281 175.510 0.244 0.000 1.146 83 N CA -0.273 52.860 53.050 0.139 0.000 0.980 83 N CB 0.884 39.421 38.487 0.083 0.000 1.124 83 N HN 0.578 nan 8.380 nan 0.000 0.458 84 L N 3.341 124.687 121.223 0.205 0.000 2.298 84 L HA 0.396 4.736 4.340 0.000 0.000 0.284 84 L C -0.564 176.368 176.870 0.104 0.000 1.013 84 L CA -0.407 54.580 54.840 0.245 0.000 0.824 84 L CB 0.899 43.113 42.059 0.259 0.000 1.221 84 L HN 0.467 nan 8.230 nan 0.000 0.418 85 K N 4.940 125.374 120.400 0.057 0.000 2.339 85 K HA 0.603 4.923 4.320 0.000 0.000 0.264 85 K C -1.587 174.992 176.600 -0.034 0.000 0.986 85 K CA -0.669 55.619 56.287 0.003 0.000 0.866 85 K CB 1.292 33.779 32.500 -0.021 0.000 1.103 85 K HN 0.537 nan 8.250 nan 0.000 0.441 86 V N 4.971 124.871 119.914 -0.023 0.000 2.383 86 V HA 0.300 4.420 4.120 0.000 0.000 0.275 86 V C -0.268 175.797 176.094 -0.049 0.000 1.036 86 V CA -0.658 61.623 62.300 -0.033 0.000 0.889 86 V CB 1.007 32.836 31.823 0.008 0.000 0.985 86 V HN 0.749 nan 8.190 nan 0.000 0.459 87 K N 3.773 124.107 120.400 -0.110 0.000 2.156 87 K HA 0.613 4.933 4.320 0.000 0.000 0.254 87 K C -0.533 176.148 176.600 0.135 0.000 0.950 87 K CA -0.735 55.499 56.287 -0.088 0.000 0.849 87 K CB 2.095 34.352 32.500 -0.406 0.000 1.100 87 K HN 0.817 nan 8.250 nan 0.000 0.434 88 E N 2.770 123.080 120.200 0.184 0.000 2.166 88 E HA 0.253 4.603 4.350 0.000 0.000 0.275 88 E C -0.336 176.450 176.600 0.310 0.000 0.941 88 E CA -1.119 55.432 56.400 0.250 0.000 0.784 88 E CB 0.893 30.669 29.700 0.126 0.000 1.115 88 E HN 0.152 nan 8.360 nan 0.000 0.399 89 L N 0.000 121.370 121.223 0.245 0.000 2.949 89 L HA 0.000 4.340 4.340 0.000 0.000 0.249 89 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 89 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502