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_E DATA FIRST_RESID -3 DATA SEQUENCE GAMALIEVEK PLYGVEVFVG ETAHFEIELS EPDVHGQWKL KGQPLAASPD DATA SEQUENCE CEIIEEGKKH ILILHNCQLG MTGEVSFQAA NTKSAANLKV KE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.900 174.900 0.000 0.000 0.946 -3 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -2 A N 0.223 123.043 122.820 0.000 0.000 2.488 -2 A HA 0.580 4.900 4.320 0.000 0.000 0.249 -2 A C 0.235 177.820 177.584 0.001 0.000 1.083 -2 A CA 0.532 52.569 52.037 0.000 0.000 0.768 -2 A CB -0.125 18.875 19.000 0.000 0.000 1.017 -2 A HN 0.491 nan 8.150 nan 0.000 0.496 -1 M N 2.073 121.673 119.600 0.001 0.000 2.383 -1 M HA 0.469 4.949 4.480 0.000 0.000 0.325 -1 M C 0.332 176.633 176.300 0.001 0.000 1.092 -1 M CA -0.569 54.732 55.300 0.002 0.000 0.961 -1 M CB 1.412 34.013 32.600 0.002 0.000 1.672 -1 M HN 0.803 nan 8.290 nan 0.000 0.438 0 A N 2.984 125.805 122.820 0.003 0.000 2.407 0 A HA 0.472 4.792 4.320 0.000 0.000 0.248 0 A C -0.060 177.525 177.584 0.001 0.000 1.082 0 A CA -0.447 51.591 52.037 0.002 0.000 0.785 0 A CB 0.193 19.195 19.000 0.003 0.000 1.020 0 A HN 0.726 nan 8.150 nan 0.000 0.489 1 L N 1.874 123.097 121.223 -0.001 0.000 2.483 1 L HA 0.091 4.431 4.340 0.000 0.000 0.275 1 L C 0.465 177.335 176.870 -0.000 0.000 1.220 1 L CA 0.127 54.965 54.840 -0.003 0.000 0.833 1 L CB 0.109 42.164 42.059 -0.007 0.000 1.102 1 L HN 0.487 nan 8.230 nan 0.000 0.490 2 I N 2.389 122.959 120.570 -0.000 0.000 2.529 2 I HA 0.178 4.348 4.170 0.000 0.000 0.284 2 I C 0.513 176.631 176.117 0.000 0.000 1.082 2 I CA 0.081 61.384 61.300 0.005 0.000 1.406 2 I CB 0.174 38.180 38.000 0.009 0.000 1.405 2 I HN 0.607 nan 8.210 nan 0.000 0.548 3 E N 3.865 124.068 120.200 0.004 0.000 2.320 3 E HA 0.480 4.830 4.350 0.000 0.000 0.264 3 E C -1.164 175.436 176.600 -0.001 0.000 0.923 3 E CA -0.959 55.440 56.400 -0.001 0.000 0.796 3 E CB 2.808 32.507 29.700 -0.002 0.000 1.262 3 E HN 0.228 nan 8.360 nan 0.000 0.428 4 V N 2.286 122.195 119.914 -0.008 0.000 2.455 4 V HA 0.010 4.130 4.120 0.000 0.000 0.273 4 V C 1.111 177.193 176.094 -0.020 0.000 1.045 4 V CA 0.467 62.755 62.300 -0.020 0.000 0.976 4 V CB 1.017 32.826 31.823 -0.024 0.000 0.993 4 V HN 0.775 nan 8.190 nan 0.000 0.475 5 E N 3.879 124.064 120.200 -0.025 0.000 2.099 5 E HA 0.101 4.451 4.350 0.000 0.000 0.191 5 E C 0.319 176.903 176.600 -0.026 0.000 0.962 5 E CA 0.466 56.855 56.400 -0.019 0.000 0.826 5 E CB 0.418 30.110 29.700 -0.013 0.000 0.788 5 E HN 0.591 nan 8.360 nan 0.000 0.461 6 K N 2.416 122.788 120.400 -0.046 0.000 2.521 6 K HA 0.327 4.647 4.320 0.000 0.000 0.248 6 K C -2.565 173.974 176.600 -0.103 0.000 0.978 6 K CA -1.996 54.254 56.287 -0.062 0.000 0.947 6 K CB 2.016 34.475 32.500 -0.069 0.000 1.165 6 K HN 0.100 nan 8.250 nan 0.000 0.445 7 P HA -0.006 nan 4.420 nan 0.000 0.272 7 P C -0.203 177.016 177.300 -0.135 0.000 1.240 7 P CA -0.703 62.350 63.100 -0.079 0.000 0.791 7 P CB 0.617 32.305 31.700 -0.020 0.000 0.978 8 L N 1.694 122.871 121.223 -0.076 0.000 2.514 8 L HA 0.047 4.387 4.340 0.000 0.000 0.280 8 L C 0.362 177.267 176.870 0.057 0.000 1.223 8 L CA 0.473 55.307 54.840 -0.010 0.000 0.864 8 L CB -1.333 40.794 42.059 0.114 0.000 1.118 8 L HN 0.367 nan 8.230 nan 0.000 0.494 9 Y N 0.372 120.771 120.300 0.165 0.000 2.602 9 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 9 Y C 0.432 176.432 175.900 0.167 0.000 1.029 9 Y CA -2.639 55.535 58.100 0.123 0.000 1.080 9 Y CB 0.065 38.558 38.460 0.056 0.000 1.284 9 Y HN 0.662 nan 8.280 nan 0.000 0.485 10 G N 0.589 109.608 108.800 0.364 0.000 2.491 10 G HA2 0.448 4.408 3.960 0.000 0.000 0.238 10 G HA3 0.448 4.408 3.960 0.000 0.000 0.238 10 G C -1.222 173.733 174.900 0.092 0.000 1.277 10 G CA -0.344 44.906 45.100 0.251 0.000 0.851 10 G HN 0.603 nan 8.290 nan 0.000 0.573 11 V N 2.073 121.993 119.914 0.010 0.000 2.656 11 V HA 0.450 4.570 4.120 0.000 0.000 0.307 11 V C -0.521 175.502 176.094 -0.117 0.000 1.051 11 V CA -0.784 61.399 62.300 -0.195 0.000 0.893 11 V CB 1.897 33.364 31.823 -0.592 0.000 0.999 11 V HN 0.948 nan 8.190 nan 0.000 0.426 12 E N 3.653 123.757 120.200 -0.161 0.000 2.210 12 E HA 0.772 5.122 4.350 0.000 0.000 0.266 12 E C -0.947 175.502 176.600 -0.252 0.000 0.883 12 E CA -0.856 55.434 56.400 -0.183 0.000 0.761 12 E CB 2.562 32.141 29.700 -0.202 0.000 1.156 12 E HN 0.550 nan 8.360 nan 0.000 0.412 13 V N -0.753 119.006 119.914 -0.258 0.000 3.102 13 V HA 0.634 4.754 4.120 0.000 0.000 0.312 13 V C -0.863 175.042 176.094 -0.314 0.000 1.135 13 V CA -1.129 61.021 62.300 -0.249 0.000 1.022 13 V CB 1.055 32.809 31.823 -0.117 0.000 1.056 13 V HN 0.626 nan 8.190 nan 0.000 0.436 14 F N 0.413 120.354 119.950 -0.016 0.000 2.370 14 F HA 0.590 5.117 4.527 0.000 0.000 0.319 14 F C 0.773 176.569 175.800 -0.005 0.000 1.129 14 F CA -0.652 57.343 58.000 -0.008 0.000 1.109 14 F CB 1.400 40.396 39.000 -0.007 0.000 1.262 14 F HN 0.396 nan 8.300 nan 0.000 0.534 15 V N 2.124 122.167 119.914 0.216 0.000 2.644 15 V HA 0.177 4.297 4.120 0.000 0.000 0.305 15 V C 0.942 177.093 176.094 0.096 0.000 1.053 15 V CA 1.631 64.000 62.300 0.115 0.000 1.186 15 V CB 0.052 31.930 31.823 0.091 0.000 0.895 15 V HN 1.059 nan 8.190 nan 0.000 0.490 16 G N 3.191 112.031 108.800 0.067 0.000 2.217 16 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 16 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 16 G C 0.164 175.100 174.900 0.060 0.000 0.990 16 G CA 0.290 45.423 45.100 0.056 0.000 0.627 16 G HN 0.836 nan 8.290 nan 0.000 0.522 17 E N 0.265 120.504 120.200 0.065 0.000 2.330 17 E HA 0.617 4.967 4.350 0.000 0.000 0.256 17 E C 0.112 176.709 176.600 -0.004 0.000 1.146 17 E CA -0.131 56.299 56.400 0.051 0.000 0.945 17 E CB 1.029 30.774 29.700 0.075 0.000 1.182 17 E HN 0.450 nan 8.360 nan 0.000 0.480 18 T N -1.929 112.592 114.554 -0.056 0.000 2.895 18 T HA 0.628 4.978 4.350 0.000 0.000 0.283 18 T C -0.711 173.756 174.700 -0.388 0.000 1.014 18 T CA -0.569 61.392 62.100 -0.232 0.000 1.037 18 T CB 1.299 69.967 68.868 -0.333 0.000 1.006 18 T HN 0.633 nan 8.240 nan 0.000 0.468 19 A N 3.046 125.592 122.820 -0.455 0.000 2.350 19 A HA 0.726 5.046 4.320 0.000 0.000 0.324 19 A C -1.053 176.166 177.584 -0.609 0.000 1.118 19 A CA -0.800 50.968 52.037 -0.448 0.000 0.783 19 A CB 0.621 19.491 19.000 -0.215 0.000 1.236 19 A HN 1.038 nan 8.150 nan 0.000 0.457 20 H N 0.219 119.118 119.070 -0.284 0.000 2.529 20 H HA 0.616 5.172 4.556 0.000 0.000 0.348 20 H C -1.389 173.735 175.328 -0.340 0.000 1.079 20 H CA -0.166 55.753 56.048 -0.216 0.000 1.198 20 H CB 1.477 31.148 29.762 -0.152 0.000 1.521 20 H HN 0.556 nan 8.280 nan 0.000 0.514 21 F N 0.807 120.747 119.950 -0.016 0.000 2.538 21 F HA 0.398 4.925 4.527 0.000 0.000 0.325 21 F C 0.111 175.928 175.800 0.028 0.000 1.066 21 F CA -0.678 57.333 58.000 0.019 0.000 0.946 21 F CB 2.031 41.039 39.000 0.014 0.000 1.199 21 F HN 0.489 nan 8.300 nan 0.000 0.473 22 E N 3.107 123.437 120.200 0.217 0.000 2.291 22 E HA 0.541 4.891 4.350 0.000 0.000 0.276 22 E C -1.932 174.659 176.600 -0.014 0.000 0.896 22 E CA -0.525 55.923 56.400 0.081 0.000 0.774 22 E CB 2.464 32.140 29.700 -0.039 0.000 1.227 22 E HN 0.710 nan 8.360 nan 0.000 0.413 23 I N 2.762 123.305 120.570 -0.046 0.000 2.686 23 I HA 0.430 4.600 4.170 0.000 0.000 0.295 23 I C -1.450 174.567 176.117 -0.166 0.000 1.114 23 I CA -0.597 60.581 61.300 -0.203 0.000 1.038 23 I CB 1.949 39.684 38.000 -0.441 0.000 1.238 23 I HN 0.616 nan 8.210 nan 0.000 0.420 24 E N 6.068 126.191 120.200 -0.129 0.000 2.187 24 E HA 0.439 4.789 4.350 0.000 0.000 0.268 24 E C -1.619 174.953 176.600 -0.046 0.000 0.896 24 E CA -0.721 55.644 56.400 -0.060 0.000 0.766 24 E CB 1.601 31.274 29.700 -0.045 0.000 1.142 24 E HN 0.402 nan 8.360 nan 0.000 0.408 25 L N 2.081 123.307 121.223 0.006 0.000 2.416 25 L HA 0.257 4.597 4.340 0.000 0.000 0.263 25 L C 1.484 178.368 176.870 0.023 0.000 1.065 25 L CA 0.169 55.020 54.840 0.020 0.000 0.798 25 L CB 1.377 43.479 42.059 0.071 0.000 1.267 25 L HN 0.737 nan 8.230 nan 0.000 0.467 26 S N -1.375 114.337 115.700 0.021 0.000 2.522 26 S HA 0.147 4.617 4.470 0.000 0.000 0.227 26 S C 0.299 174.914 174.600 0.025 0.000 0.986 26 S CA 0.242 58.452 58.200 0.017 0.000 0.929 26 S CB -0.084 63.123 63.200 0.012 0.000 0.769 26 S HN 0.593 nan 8.310 nan 0.000 0.529 27 E N 1.407 121.631 120.200 0.039 0.000 2.331 27 E HA 0.458 4.808 4.350 0.000 0.000 0.275 27 E C -3.111 173.528 176.600 0.065 0.000 0.895 27 E CA -2.176 54.250 56.400 0.044 0.000 0.753 27 E CB 2.243 31.968 29.700 0.042 0.000 1.216 27 E HN 0.127 nan 8.360 nan 0.000 0.434 28 P HA 0.217 nan 4.420 nan 0.000 0.276 28 P C -0.477 176.866 177.300 0.072 0.000 1.252 28 P CA -0.143 62.989 63.100 0.054 0.000 0.802 28 P CB 0.522 32.239 31.700 0.029 0.000 1.035 29 D N -2.195 118.249 120.400 0.073 0.000 2.870 29 D HA -0.106 4.534 4.640 0.000 0.000 0.228 29 D C -0.471 175.905 176.300 0.128 0.000 1.147 29 D CA 0.702 54.753 54.000 0.084 0.000 0.757 29 D CB -2.052 38.784 40.800 0.059 0.000 1.091 29 D HN 0.065 nan 8.370 nan 0.000 0.429 30 V N 0.652 120.677 119.914 0.185 0.000 2.407 30 V HA 0.214 4.334 4.120 0.000 0.000 0.278 30 V C 0.656 176.903 176.094 0.254 0.000 1.037 30 V CA -0.700 61.711 62.300 0.185 0.000 0.900 30 V CB 1.556 33.469 31.823 0.151 0.000 0.983 30 V HN 0.209 nan 8.190 nan 0.000 0.459 31 H N 3.196 122.333 119.070 0.111 0.000 2.899 31 H HA 0.513 5.069 4.556 0.000 0.000 0.303 31 H C 0.408 175.729 175.328 -0.011 0.000 1.042 31 H CA 0.883 56.990 56.048 0.099 0.000 1.479 31 H CB 0.677 30.462 29.762 0.039 0.000 1.493 31 H HN 0.830 nan 8.280 nan 0.000 0.534 32 G N 3.837 112.404 108.800 -0.389 0.000 2.473 32 G HA2 0.367 4.327 3.960 0.000 0.000 0.321 32 G HA3 0.367 4.327 3.960 0.000 0.000 0.321 32 G C -1.458 173.079 174.900 -0.605 0.000 1.200 32 G CA -0.757 43.958 45.100 -0.642 0.000 0.963 32 G HN 0.646 nan 8.290 nan 0.000 0.483 33 Q N -0.049 119.267 119.800 -0.807 0.000 2.323 33 Q HA 0.381 4.721 4.340 0.000 0.000 0.271 33 Q C -1.648 174.077 176.000 -0.458 0.000 1.048 33 Q CA -0.709 54.862 55.803 -0.387 0.000 0.792 33 Q CB 2.256 30.849 28.738 -0.241 0.000 1.280 33 Q HN 0.565 nan 8.270 nan 0.000 0.441 34 W N 2.500 123.753 121.300 -0.078 0.000 2.578 34 W HA 0.556 5.216 4.660 -0.000 0.000 0.346 34 W C -0.291 176.204 176.519 -0.041 0.000 1.075 34 W CA -0.407 56.937 57.345 -0.002 0.000 1.233 34 W CB 1.403 30.903 29.460 0.067 0.000 1.358 34 W HN 0.387 nan 8.180 nan 0.000 0.574 35 K N 1.764 122.292 120.400 0.214 0.000 2.527 35 K HA 0.566 4.886 4.320 0.000 0.000 0.260 35 K C -1.732 174.905 176.600 0.063 0.000 0.937 35 K CA -0.915 55.428 56.287 0.093 0.000 0.826 35 K CB 2.381 34.895 32.500 0.024 0.000 1.359 35 K HN 0.355 nan 8.250 nan 0.000 0.434 36 L N 3.603 124.841 121.223 0.026 0.000 2.372 36 L HA 0.390 4.730 4.340 0.000 0.000 0.273 36 L C -0.922 175.946 176.870 -0.003 0.000 0.989 36 L CA -0.284 54.551 54.840 -0.008 0.000 0.841 36 L CB 0.904 42.953 42.059 -0.016 0.000 1.225 36 L HN 0.733 nan 8.230 nan 0.000 0.414 37 K N 3.806 124.202 120.400 -0.007 0.000 3.096 37 K HA -0.215 4.105 4.320 0.000 0.000 0.266 37 K C 0.838 177.438 176.600 -0.000 0.000 1.043 37 K CA 0.637 56.923 56.287 -0.002 0.000 0.758 37 K CB -1.587 30.914 32.500 0.002 0.000 1.260 37 K HN 1.170 nan 8.250 nan 0.000 0.481 38 G N -0.532 108.267 108.800 -0.002 0.000 2.168 38 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 38 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 38 G C -0.172 174.727 174.900 -0.001 0.000 0.977 38 G CA 0.758 45.855 45.100 -0.004 0.000 0.659 38 G HN 0.328 nan 8.290 nan 0.000 0.533 39 Q N 0.519 120.323 119.800 0.006 0.000 2.316 39 Q HA 0.554 4.894 4.340 0.000 0.000 0.264 39 Q C -2.323 173.690 176.000 0.021 0.000 0.987 39 Q CA -2.179 53.630 55.803 0.010 0.000 0.852 39 Q CB 1.933 30.678 28.738 0.011 0.000 1.287 39 Q HN 0.179 nan 8.270 nan 0.000 0.448 40 P HA -0.008 nan 4.420 nan 0.000 0.264 40 P C -0.609 176.722 177.300 0.052 0.000 1.193 40 P CA 0.165 63.288 63.100 0.038 0.000 0.763 40 P CB 0.478 32.195 31.700 0.028 0.000 0.810 41 L N 2.451 123.724 121.223 0.083 0.000 2.331 41 L HA 0.409 4.749 4.340 0.000 0.000 0.278 41 L C 0.780 177.693 176.870 0.072 0.000 1.106 41 L CA -0.565 54.319 54.840 0.074 0.000 0.824 41 L CB 0.731 42.844 42.059 0.090 0.000 1.142 41 L HN 0.373 nan 8.230 nan 0.000 0.443 42 A N 3.785 126.634 122.820 0.049 0.000 2.249 42 A HA 0.666 4.986 4.320 0.000 0.000 0.314 42 A C 0.287 177.895 177.584 0.040 0.000 1.290 42 A CA -0.552 51.513 52.037 0.047 0.000 0.893 42 A CB 0.839 19.860 19.000 0.036 0.000 1.165 42 A HN 0.792 nan 8.150 nan 0.000 0.530 43 A N 3.039 125.888 122.820 0.048 0.000 2.546 43 A HA 0.525 4.845 4.320 0.000 0.000 0.243 43 A C 0.670 178.275 177.584 0.034 0.000 1.063 43 A CA 0.688 52.749 52.037 0.039 0.000 0.757 43 A CB -0.205 18.825 19.000 0.051 0.000 0.991 43 A HN 1.029 nan 8.150 nan 0.000 0.503 44 S N 2.300 118.019 115.700 0.031 0.000 2.705 44 S HA 0.604 5.074 4.470 0.000 0.000 0.280 44 S C -2.195 172.429 174.600 0.039 0.000 1.174 44 S CA -0.628 57.591 58.200 0.031 0.000 0.823 44 S CB 1.422 64.639 63.200 0.028 0.000 1.162 44 S HN 0.449 nan 8.310 nan 0.000 0.487 45 P HA -0.047 nan 4.420 nan 0.000 0.215 45 P C 0.200 177.540 177.300 0.067 0.000 1.153 45 P CA 1.244 64.360 63.100 0.025 0.000 0.853 45 P CB 0.036 31.733 31.700 -0.004 0.000 0.788 46 D N -2.285 118.160 120.400 0.076 0.000 2.340 46 D HA 0.026 4.666 4.640 0.000 0.000 0.220 46 D C 0.116 176.491 176.300 0.124 0.000 1.039 46 D CA 0.425 54.508 54.000 0.140 0.000 0.866 46 D CB -0.197 40.652 40.800 0.081 0.000 0.913 46 D HN 0.116 nan 8.370 nan 0.000 0.523 47 C N 1.852 121.195 119.300 0.072 0.000 3.123 47 C HA 0.332 4.792 4.460 0.000 0.000 0.284 47 C C -0.729 174.257 174.990 -0.006 0.000 1.076 47 C CA -0.618 58.405 59.018 0.007 0.000 1.416 47 C CB -0.827 26.912 27.740 -0.002 0.000 1.841 47 C HN -0.012 nan 8.230 nan 0.000 0.501 48 E N 3.888 124.073 120.200 -0.026 0.000 2.156 48 E HA 0.542 4.892 4.350 0.000 0.000 0.279 48 E C -0.704 175.844 176.600 -0.086 0.000 0.965 48 E CA -0.215 56.177 56.400 -0.014 0.000 0.789 48 E CB 1.627 31.349 29.700 0.037 0.000 1.098 48 E HN 0.653 nan 8.360 nan 0.000 0.397 49 I N 4.827 125.372 120.570 -0.042 0.000 2.355 49 I HA 0.324 4.494 4.170 0.000 0.000 0.288 49 I C -0.603 175.545 176.117 0.052 0.000 0.999 49 I CA -0.646 60.634 61.300 -0.033 0.000 1.163 49 I CB 0.756 38.798 38.000 0.070 0.000 1.316 49 I HN 0.322 nan 8.210 nan 0.000 0.454 50 I N 4.873 125.483 120.570 0.066 0.000 2.509 50 I HA 0.552 4.722 4.170 0.000 0.000 0.293 50 I C 0.231 176.386 176.117 0.063 0.000 1.020 50 I CA -0.448 60.883 61.300 0.053 0.000 1.088 50 I CB 1.680 39.690 38.000 0.017 0.000 1.267 50 I HN 0.660 nan 8.210 nan 0.000 0.430 51 E N 4.417 124.606 120.200 -0.019 0.000 2.272 51 E HA 0.673 5.023 4.350 0.000 0.000 0.269 51 E C -1.086 175.433 176.600 -0.136 0.000 0.877 51 E CA -0.874 55.415 56.400 -0.186 0.000 0.755 51 E CB 2.716 32.279 29.700 -0.228 0.000 1.192 51 E HN 0.663 nan 8.360 nan 0.000 0.422 52 E N 1.393 121.491 120.200 -0.170 0.000 2.334 52 E HA 0.480 4.830 4.350 0.000 0.000 0.280 52 E C 0.636 177.182 176.600 -0.091 0.000 0.899 52 E CA 0.322 56.665 56.400 -0.096 0.000 0.813 52 E CB 0.890 30.557 29.700 -0.056 0.000 1.318 52 E HN 1.382 nan 8.360 nan 0.000 0.399 53 G N 5.009 113.771 108.800 -0.064 0.000 2.591 53 G HA2 -0.401 3.559 3.960 0.000 0.000 0.298 53 G HA3 -0.401 3.559 3.960 0.000 0.000 0.298 53 G C 0.729 175.611 174.900 -0.030 0.000 1.195 53 G CA 0.624 45.705 45.100 -0.032 0.000 0.989 53 G HN 0.595 nan 8.290 nan 0.000 0.551 54 K N 0.730 121.127 120.400 -0.005 0.000 2.432 54 K HA 0.073 4.393 4.320 0.000 0.000 0.196 54 K C 0.793 177.419 176.600 0.044 0.000 1.038 54 K CA 0.421 56.729 56.287 0.034 0.000 0.986 54 K CB 0.035 32.550 32.500 0.024 0.000 0.782 54 K HN 0.103 nan 8.250 nan 0.000 0.485 55 K N 1.375 121.755 120.400 -0.033 0.000 2.201 55 K HA 0.191 4.511 4.320 0.000 0.000 0.278 55 K C -0.950 175.561 176.600 -0.149 0.000 1.027 55 K CA -0.200 56.062 56.287 -0.041 0.000 0.909 55 K CB 1.048 33.520 32.500 -0.046 0.000 1.062 55 K HN 0.045 nan 8.250 nan 0.000 0.465 56 H N 1.737 120.772 119.070 -0.058 0.000 2.589 56 H HA 0.494 5.050 4.556 0.000 0.000 0.351 56 H C -0.516 174.936 175.328 0.208 0.000 1.074 56 H CA -0.423 55.652 56.048 0.044 0.000 1.203 56 H CB 1.235 30.853 29.762 -0.241 0.000 1.558 56 H HN 0.364 nan 8.280 nan 0.000 0.522 57 I N 2.979 123.742 120.570 0.323 0.000 2.608 57 I HA 0.265 4.435 4.170 0.000 0.000 0.295 57 I C -1.262 174.750 176.117 -0.176 0.000 1.049 57 I CA -0.984 60.391 61.300 0.126 0.000 1.063 57 I CB 2.243 40.264 38.000 0.036 0.000 1.248 57 I HN 0.279 nan 8.210 nan 0.000 0.424 58 L N 7.357 128.278 121.223 -0.504 0.000 2.356 58 L HA 0.646 4.986 4.340 0.000 0.000 0.277 58 L C -1.232 175.472 176.870 -0.277 0.000 0.996 58 L CA -0.097 54.296 54.840 -0.744 0.000 0.822 58 L CB 1.342 42.521 42.059 -1.467 0.000 1.256 58 L HN 0.383 nan 8.230 nan 0.000 0.413 59 I N 6.214 126.655 120.570 -0.215 0.000 2.378 59 I HA 0.411 4.581 4.170 0.000 0.000 0.291 59 I C -0.904 175.051 176.117 -0.270 0.000 0.992 59 I CA -0.566 60.608 61.300 -0.210 0.000 1.154 59 I CB 1.494 39.409 38.000 -0.142 0.000 1.315 59 I HN 0.445 nan 8.210 nan 0.000 0.448 60 L N 5.954 126.989 121.223 -0.313 0.000 2.342 60 L HA 0.481 4.821 4.340 0.000 0.000 0.276 60 L C -0.259 176.453 176.870 -0.265 0.000 0.997 60 L CA -0.653 54.066 54.840 -0.202 0.000 0.838 60 L CB 0.955 42.967 42.059 -0.079 0.000 1.224 60 L HN 0.542 nan 8.230 nan 0.000 0.416 61 H N 3.395 122.426 119.070 -0.065 0.000 2.488 61 H HA 0.166 4.722 4.556 0.000 0.000 0.347 61 H C 0.461 175.771 175.328 -0.031 0.000 1.174 61 H CA -0.243 55.773 56.048 -0.053 0.000 1.307 61 H CB 1.579 31.324 29.762 -0.029 0.000 1.517 61 H HN 0.616 nan 8.280 nan 0.000 0.554 62 N N 1.045 119.819 118.700 0.124 0.000 2.705 62 N HA -0.203 4.537 4.740 0.000 0.000 0.255 62 N C -0.695 174.842 175.510 0.045 0.000 1.008 62 N CA 0.057 53.150 53.050 0.071 0.000 0.742 62 N CB -1.088 37.436 38.487 0.063 0.000 0.906 62 N HN 0.421 nan 8.380 nan 0.000 0.541 63 C N 0.923 120.240 119.300 0.028 0.000 2.665 63 C HA 0.095 4.555 4.460 0.000 0.000 0.416 63 C C 0.841 175.849 174.990 0.030 0.000 1.305 63 C CA -0.136 58.894 59.018 0.020 0.000 1.903 63 C CB 0.833 28.576 27.740 0.005 0.000 2.704 63 C HN 0.353 nan 8.230 nan 0.000 0.629 64 Q N 1.323 121.140 119.800 0.028 0.000 2.387 64 Q HA 0.371 4.711 4.340 0.000 0.000 0.273 64 Q C 0.725 176.742 176.000 0.028 0.000 1.089 64 Q CA -0.703 55.117 55.803 0.030 0.000 0.824 64 Q CB 1.448 30.202 28.738 0.026 0.000 1.367 64 Q HN 0.640 nan 8.270 nan 0.000 0.443 65 L N 0.821 122.062 121.223 0.030 0.000 2.043 65 L HA -0.217 4.123 4.340 0.000 0.000 0.212 65 L C 1.958 178.841 176.870 0.023 0.000 1.075 65 L CA 2.085 56.942 54.840 0.028 0.000 0.752 65 L CB -0.429 41.649 42.059 0.030 0.000 0.891 65 L HN 0.916 nan 8.230 nan 0.000 0.432 66 G N -1.010 107.803 108.800 0.021 0.000 2.501 66 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 66 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 66 G C 1.518 176.428 174.900 0.018 0.000 1.114 66 G CA 0.583 45.693 45.100 0.018 0.000 0.757 66 G HN 0.327 nan 8.290 nan 0.000 0.559 67 M N 0.668 120.280 119.600 0.020 0.000 2.556 67 M HA 0.074 4.555 4.480 0.000 0.000 0.245 67 M C 0.692 177.007 176.300 0.026 0.000 1.128 67 M CA 0.126 55.438 55.300 0.021 0.000 1.069 67 M CB 0.156 32.769 32.600 0.023 0.000 1.469 67 M HN -0.121 nan 8.290 nan 0.000 0.494 68 T N 1.754 116.323 114.554 0.025 0.000 2.866 68 T HA 0.340 4.690 4.350 0.000 0.000 0.293 68 T C 0.463 175.179 174.700 0.025 0.000 1.005 68 T CA 0.776 62.893 62.100 0.028 0.000 1.162 68 T CB 0.190 69.071 68.868 0.021 0.000 0.968 68 T HN 0.664 nan 8.240 nan 0.000 0.530 69 G N 2.313 111.133 108.800 0.032 0.000 2.343 69 G HA2 0.250 4.210 3.960 0.000 0.000 0.289 69 G HA3 0.250 4.210 3.960 0.000 0.000 0.289 69 G C -1.483 173.429 174.900 0.020 0.000 1.295 69 G CA -0.955 44.158 45.100 0.022 0.000 0.869 69 G HN 0.683 nan 8.290 nan 0.000 0.522 70 E N -0.293 119.911 120.200 0.006 0.000 2.259 70 E HA 0.480 4.830 4.350 0.000 0.000 0.281 70 E C -0.486 176.086 176.600 -0.047 0.000 1.037 70 E CA -0.441 55.956 56.400 -0.006 0.000 0.854 70 E CB 1.244 30.945 29.700 0.002 0.000 1.051 70 E HN 0.300 nan 8.360 nan 0.000 0.409 71 V N 4.411 124.257 119.914 -0.113 0.000 2.427 71 V HA 0.281 4.401 4.120 0.000 0.000 0.286 71 V C -0.008 176.050 176.094 -0.061 0.000 1.034 71 V CA -0.315 61.873 62.300 -0.187 0.000 0.893 71 V CB 1.339 32.757 31.823 -0.676 0.000 0.982 71 V HN 0.774 nan 8.190 nan 0.000 0.452 72 S N 4.904 120.616 115.700 0.020 0.000 2.599 72 S HA 0.855 5.325 4.470 0.000 0.000 0.294 72 S C -1.129 173.472 174.600 0.003 0.000 1.094 72 S CA -0.667 57.540 58.200 0.011 0.000 0.931 72 S CB 2.301 65.487 63.200 -0.023 0.000 1.093 72 S HN 0.570 nan 8.310 nan 0.000 0.488 73 F N 0.869 120.623 119.950 -0.326 0.000 2.588 73 F HA 0.704 5.231 4.527 0.000 0.000 0.310 73 F C -0.877 174.667 175.800 -0.426 0.000 1.082 73 F CA -0.403 57.223 58.000 -0.624 0.000 0.929 73 F CB 2.017 40.387 39.000 -1.049 0.000 1.254 73 F HN 0.889 nan 8.300 nan 0.000 0.455 74 Q N 4.238 123.299 119.800 -1.231 0.000 2.284 74 Q HA 0.748 5.088 4.340 0.000 0.000 0.269 74 Q C -2.262 173.115 176.000 -1.038 0.000 1.026 74 Q CA -0.888 54.432 55.803 -0.806 0.000 0.831 74 Q CB 2.160 30.635 28.738 -0.437 0.000 1.322 74 Q HN 0.965 nan 8.270 nan 0.000 0.419 75 A N 2.847 125.291 122.820 -0.628 0.000 2.411 75 A HA 0.812 5.132 4.320 0.000 0.000 0.285 75 A C 0.348 177.827 177.584 -0.176 0.000 1.129 75 A CA 0.361 52.158 52.037 -0.400 0.000 0.736 75 A CB 0.872 19.709 19.000 -0.271 0.000 1.186 75 A HN 1.703 nan 8.150 nan 0.000 0.445 76 A N 2.707 125.449 122.820 -0.130 0.000 4.919 76 A HA -0.341 3.979 4.320 0.000 0.000 0.331 76 A C 1.418 178.956 177.584 -0.078 0.000 1.849 76 A CA 2.113 54.107 52.037 -0.073 0.000 0.713 76 A CB -1.855 17.123 19.000 -0.037 0.000 1.393 76 A HN 1.532 nan 8.150 nan 0.000 0.393 77 N N 0.103 118.768 118.700 -0.060 0.000 2.294 77 N HA 0.119 4.859 4.740 0.000 0.000 0.186 77 N C 0.673 176.151 175.510 -0.054 0.000 1.107 77 N CA 1.132 54.151 53.050 -0.051 0.000 0.884 77 N CB 0.274 38.742 38.487 -0.032 0.000 1.030 77 N HN 1.155 nan 8.380 nan 0.000 0.482 78 T N 0.282 114.802 114.554 -0.056 0.000 2.817 78 T HA 0.403 4.753 4.350 0.000 0.000 0.293 78 T C -0.321 174.344 174.700 -0.059 0.000 0.964 78 T CA -0.533 61.544 62.100 -0.038 0.000 1.085 78 T CB 1.669 70.534 68.868 -0.005 0.000 0.921 78 T HN 0.254 nan 8.240 nan 0.000 0.502 79 K N 1.972 122.349 120.400 -0.039 0.000 2.464 79 K HA 0.702 5.022 4.320 0.000 0.000 0.253 79 K C -1.274 175.319 176.600 -0.013 0.000 0.933 79 K CA -0.659 55.600 56.287 -0.047 0.000 0.801 79 K CB 2.341 34.801 32.500 -0.068 0.000 1.271 79 K HN 0.602 nan 8.250 nan 0.000 0.430 80 S N 1.357 117.056 115.700 -0.001 0.000 2.541 80 S HA 0.852 5.322 4.470 0.000 0.000 0.271 80 S C -1.941 172.662 174.600 0.005 0.000 1.133 80 S CA -0.381 57.819 58.200 0.001 0.000 0.876 80 S CB 1.543 64.734 63.200 -0.015 0.000 1.105 80 S HN 0.913 nan 8.310 nan 0.000 0.470 81 A N 1.866 124.697 122.820 0.018 0.000 2.475 81 A HA 1.006 5.326 4.320 0.000 0.000 0.301 81 A C -0.583 177.039 177.584 0.063 0.000 1.059 81 A CA -0.180 51.873 52.037 0.027 0.000 0.710 81 A CB 1.480 20.488 19.000 0.013 0.000 1.288 81 A HN 1.549 nan 8.150 nan 0.000 0.408 82 A N 1.307 124.176 122.820 0.083 0.000 2.583 82 A HA 0.782 5.102 4.320 0.000 0.000 0.289 82 A C -0.856 176.815 177.584 0.144 0.000 1.151 82 A CA -0.823 51.306 52.037 0.154 0.000 0.695 82 A CB 0.949 20.119 19.000 0.283 0.000 1.290 82 A HN 0.845 nan 8.150 nan 0.000 0.419 83 N N 0.227 119.038 118.700 0.184 0.000 2.456 83 N HA 0.472 5.212 4.740 0.000 0.000 0.288 83 N C -0.988 174.677 175.510 0.257 0.000 1.059 83 N CA -0.451 52.691 53.050 0.154 0.000 0.946 83 N CB 1.548 40.095 38.487 0.099 0.000 1.150 83 N HN 0.525 nan 8.380 nan 0.000 0.479 84 L N 2.658 124.015 121.223 0.223 0.000 2.257 84 L HA 0.343 4.683 4.340 0.000 0.000 0.290 84 L C -0.725 176.212 176.870 0.112 0.000 1.044 84 L CA -0.381 54.620 54.840 0.269 0.000 0.810 84 L CB 0.465 42.674 42.059 0.251 0.000 1.193 84 L HN 0.481 nan 8.230 nan 0.000 0.425 85 K N 4.246 124.682 120.400 0.060 0.000 2.389 85 K HA 0.372 4.692 4.320 0.000 0.000 0.261 85 K C -0.852 175.727 176.600 -0.036 0.000 1.014 85 K CA -0.503 55.786 56.287 0.003 0.000 0.920 85 K CB 1.962 34.449 32.500 -0.023 0.000 1.149 85 K HN 0.345 nan 8.250 nan 0.000 0.444 86 V N 4.130 124.034 119.914 -0.016 0.000 2.408 86 V HA 0.151 4.271 4.120 0.000 0.000 0.267 86 V C 0.133 176.210 176.094 -0.028 0.000 1.047 86 V CA -0.507 61.776 62.300 -0.028 0.000 0.937 86 V CB 0.410 32.238 31.823 0.008 0.000 0.999 86 V HN 0.598 nan 8.190 nan 0.000 0.472 87 K N 3.812 124.165 120.400 -0.079 0.000 2.156 87 K HA 0.435 4.755 4.320 0.000 0.000 0.271 87 K C 0.092 176.778 176.600 0.144 0.000 0.995 87 K CA -0.523 55.742 56.287 -0.037 0.000 0.890 87 K CB 2.009 34.371 32.500 -0.231 0.000 1.073 87 K HN 0.714 nan 8.250 nan 0.000 0.454 88 E N 0.000 120.282 120.200 0.136 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.487 56.400 0.144 0.000 0.976 88 E CB 0.000 29.750 29.700 0.083 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440