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 2ido_1_B DATA FIRST_RESID 2 DATA SEQUENCE YDWNIAAKSQ EERDKVNVDL AASGVAYKER LNIPVIAEQV AREQPENLRT DATA SEQUENCE YFMERLRHYR QLSLQLPKGS DPAYQ 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 2 Y C 0.000 175.695 175.900 -0.342 0.000 0.000 2 Y CA 0.000 57.952 58.100 -0.247 0.000 0.000 2 Y CB 0.000 38.370 38.460 -0.150 0.000 0.000 3 D N 0.963 121.448 120.400 0.141 0.000 2.383 3 D HA 0.090 4.729 4.640 -0.001 0.000 0.252 3 D C -0.590 175.663 176.300 -0.077 0.000 1.166 3 D CA 0.108 54.111 54.000 0.004 0.000 0.879 3 D CB 0.759 41.547 40.800 -0.020 0.000 1.164 3 D HN 0.451 nan 8.370 nan 0.000 0.462 4 W N 0.541 121.897 121.300 0.094 0.000 2.812 4 W HA 0.031 4.692 4.660 0.002 0.000 0.263 4 W C 0.902 177.454 176.519 0.054 0.000 1.284 4 W CA -0.608 56.781 57.345 0.073 0.000 1.430 4 W CB -0.054 29.438 29.460 0.054 0.000 1.088 4 W HN 0.264 nan 8.180 nan 0.000 0.623 5 N N 2.450 121.294 118.700 0.240 0.000 2.256 5 N HA -0.130 4.610 4.740 -0.001 0.000 0.277 5 N C 0.728 176.306 175.510 0.114 0.000 1.362 5 N CA 0.719 53.856 53.050 0.146 0.000 0.861 5 N CB 0.306 38.848 38.487 0.092 0.000 1.136 5 N HN 0.175 nan 8.380 nan 0.000 0.492 6 I N 2.573 123.209 120.570 0.111 0.000 2.439 6 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 6 I C 1.993 178.144 176.117 0.056 0.000 1.139 6 I CA 0.808 62.161 61.300 0.088 0.000 1.438 6 I CB -0.243 37.810 38.000 0.088 0.000 1.085 6 I HN 0.621 nan 8.210 nan 0.000 0.427 7 A N 0.872 123.721 122.820 0.048 0.000 2.070 7 A HA -0.015 4.305 4.320 -0.001 0.000 0.220 7 A C 2.299 179.895 177.584 0.021 0.000 1.159 7 A CA 1.546 53.602 52.037 0.031 0.000 0.656 7 A CB -0.473 18.544 19.000 0.028 0.000 0.800 7 A HN 0.416 nan 8.150 nan 0.000 0.453 8 A N -0.829 122.004 122.820 0.022 0.000 2.278 8 A HA 0.247 4.566 4.320 -0.001 0.000 0.212 8 A C 0.941 178.523 177.584 -0.002 0.000 1.213 8 A CA 0.030 52.069 52.037 0.003 0.000 0.840 8 A CB -0.062 18.935 19.000 -0.005 0.000 0.866 8 A HN 0.481 nan 8.150 nan 0.000 0.489 9 K N -0.196 120.210 120.400 0.011 0.000 2.177 9 K HA 0.418 4.737 4.320 -0.001 0.000 0.238 9 K C 0.362 176.964 176.600 0.002 0.000 1.015 9 K CA -0.425 55.867 56.287 0.008 0.000 0.922 9 K CB 0.939 33.454 32.500 0.025 0.000 1.127 9 K HN 0.140 nan 8.250 nan 0.000 0.469 10 S N 0.665 116.363 115.700 -0.003 0.000 2.563 10 S HA -0.104 4.365 4.470 -0.001 0.000 0.284 10 S C 1.142 175.738 174.600 -0.007 0.000 1.331 10 S CA 0.003 58.198 58.200 -0.008 0.000 1.047 10 S CB 0.915 64.107 63.200 -0.013 0.000 0.859 10 S HN 0.633 nan 8.310 nan 0.000 0.514 11 Q N 2.749 122.543 119.800 -0.010 0.000 2.061 11 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 11 Q C 1.815 177.805 176.000 -0.017 0.000 0.984 11 Q CA 2.546 58.344 55.803 -0.009 0.000 0.846 11 Q CB -0.379 28.353 28.738 -0.010 0.000 0.902 11 Q HN 0.898 nan 8.270 nan 0.000 0.421 12 E N -0.306 119.878 120.200 -0.027 0.000 2.058 12 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 12 E C 1.920 178.485 176.600 -0.058 0.000 0.997 12 E CA 1.284 57.656 56.400 -0.048 0.000 0.801 12 E CB -0.133 29.535 29.700 -0.054 0.000 0.746 12 E HN 0.340 nan 8.360 nan 0.000 0.450 13 E N 1.165 121.343 120.200 -0.036 0.000 2.085 13 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 13 E C 1.904 178.504 176.600 -0.001 0.000 0.994 13 E CA 1.396 57.783 56.400 -0.022 0.000 0.801 13 E CB -0.006 29.694 29.700 0.001 0.000 0.743 13 E HN 0.132 nan 8.360 nan 0.000 0.453 14 R N 0.257 120.761 120.500 0.007 0.000 2.115 14 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 14 R C 1.888 178.201 176.300 0.021 0.000 1.111 14 R CA 1.325 57.439 56.100 0.022 0.000 0.976 14 R CB -0.212 30.100 30.300 0.019 0.000 0.870 14 R HN 0.264 nan 8.270 nan 0.000 0.445 15 D N 0.725 121.124 120.400 -0.001 0.000 2.117 15 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 15 D C 1.730 178.035 176.300 0.007 0.000 0.982 15 D CA 0.997 54.997 54.000 -0.000 0.000 0.828 15 D CB 0.034 40.819 40.800 -0.024 0.000 0.967 15 D HN 0.048 nan 8.370 nan 0.000 0.464 16 K N 0.880 121.252 120.400 -0.048 0.000 2.032 16 K HA -0.076 4.243 4.320 -0.001 0.000 0.209 16 K C 2.354 179.049 176.600 0.158 0.000 1.048 16 K CA 0.368 56.614 56.287 -0.069 0.000 0.927 16 K CB -0.876 31.503 32.500 -0.201 0.000 0.712 16 K HN 0.102 nan 8.250 nan 0.000 0.441 17 V N 2.711 122.697 119.914 0.120 0.000 2.380 17 V HA -0.255 3.864 4.120 -0.001 0.000 0.251 17 V C 2.111 178.290 176.094 0.142 0.000 1.063 17 V CA 1.704 64.091 62.300 0.145 0.000 1.055 17 V CB -0.517 31.368 31.823 0.102 0.000 0.657 17 V HN 0.340 nan 8.190 nan 0.000 0.455 18 N N 0.002 118.771 118.700 0.116 0.000 2.270 18 N HA -0.088 4.652 4.740 -0.001 0.000 0.181 18 N C 1.777 177.380 175.510 0.156 0.000 1.016 18 N CA 1.281 54.394 53.050 0.105 0.000 0.870 18 N CB -0.016 38.514 38.487 0.072 0.000 0.979 18 N HN 0.387 nan 8.380 nan 0.000 0.431 19 V N 1.744 121.795 119.914 0.228 0.000 2.427 19 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 19 V C 1.679 177.990 176.094 0.363 0.000 1.051 19 V CA 1.429 63.936 62.300 0.344 0.000 1.048 19 V CB -0.403 31.710 31.823 0.485 0.000 0.666 19 V HN 0.142 nan 8.190 nan 0.000 0.456 20 D N -0.004 120.605 120.400 0.348 0.000 2.117 20 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 20 D C 1.989 178.336 176.300 0.078 0.000 0.987 20 D CA 1.101 55.292 54.000 0.320 0.000 0.829 20 D CB -0.233 40.791 40.800 0.373 0.000 0.961 20 D HN 0.313 nan 8.370 nan 0.000 0.460 21 L N 0.829 122.095 121.223 0.071 0.000 2.042 21 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 21 L C 2.163 179.033 176.870 -0.001 0.000 1.076 21 L CA 1.763 56.594 54.840 -0.014 0.000 0.749 21 L CB -0.636 41.434 42.059 0.018 0.000 0.893 21 L HN -0.025 nan 8.230 nan 0.000 0.432 22 A N -0.975 121.913 122.820 0.113 0.000 1.898 22 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 22 A C 2.424 180.166 177.584 0.264 0.000 1.181 22 A CA 1.574 53.724 52.037 0.189 0.000 0.620 22 A CB -1.085 18.064 19.000 0.249 0.000 0.819 22 A HN 0.516 nan 8.150 nan 0.000 0.442 23 A N 0.530 123.502 122.820 0.253 0.000 1.858 23 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 23 A C 2.538 180.078 177.584 -0.072 0.000 1.190 23 A CA 2.554 54.567 52.037 -0.040 0.000 0.617 23 A CB -1.134 17.750 19.000 -0.193 0.000 0.827 23 A HN 1.023 nan 8.150 nan 0.000 0.443 24 S N -0.361 115.140 115.700 -0.332 0.000 2.399 24 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 24 S C 1.986 176.479 174.600 -0.179 0.000 1.022 24 S CA 1.353 59.206 58.200 -0.579 0.000 0.983 24 S CB -1.128 61.377 63.200 -1.159 0.000 0.803 24 S HN 0.722 nan 8.310 nan 0.000 0.480 25 G N 1.365 110.105 108.800 -0.100 0.000 2.422 25 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.218 25 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.218 25 G C 1.413 176.361 174.900 0.080 0.000 1.146 25 G CA 0.934 46.027 45.100 -0.012 0.000 0.769 25 G HN 0.480 nan 8.290 nan 0.000 0.547 26 V N 1.523 121.488 119.914 0.085 0.000 2.307 26 V HA -0.110 4.009 4.120 -0.001 0.000 0.245 26 V C 3.334 179.472 176.094 0.074 0.000 1.045 26 V CA 1.983 64.343 62.300 0.100 0.000 1.024 26 V CB -0.872 31.033 31.823 0.137 0.000 0.651 26 V HN 0.463 nan 8.190 nan 0.000 0.449 27 A N -0.900 121.953 122.820 0.055 0.000 1.908 27 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 27 A C 2.160 179.773 177.584 0.047 0.000 1.181 27 A CA 2.264 54.327 52.037 0.043 0.000 0.627 27 A CB -0.842 18.194 19.000 0.060 0.000 0.818 27 A HN 0.663 nan 8.150 nan 0.000 0.445 28 Y N 0.711 120.984 120.300 -0.045 0.000 2.097 28 Y HA -0.247 4.302 4.550 -0.001 0.000 0.282 28 Y C 2.307 178.172 175.900 -0.058 0.000 1.152 28 Y CA 2.431 60.500 58.100 -0.051 0.000 1.136 28 Y CB -0.228 38.196 38.460 -0.060 0.000 0.975 28 Y HN 0.269 nan 8.280 nan 0.000 0.498 29 K N 0.073 120.554 120.400 0.135 0.000 2.097 29 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 29 K C 1.922 178.481 176.600 -0.069 0.000 1.049 29 K CA 1.941 58.250 56.287 0.037 0.000 0.933 29 K CB -0.197 32.355 32.500 0.086 0.000 0.717 29 K HN 0.516 nan 8.250 nan 0.000 0.442 30 E N 0.305 120.478 120.200 -0.045 0.000 2.110 30 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 30 E C 2.128 178.666 176.600 -0.105 0.000 0.988 30 E CA 0.815 57.182 56.400 -0.055 0.000 0.804 30 E CB -0.022 29.663 29.700 -0.025 0.000 0.745 30 E HN 0.217 nan 8.360 nan 0.000 0.458 31 R N 0.614 121.020 120.500 -0.157 0.000 2.090 31 R HA -0.094 4.246 4.340 -0.001 0.000 0.228 31 R C 1.583 177.716 176.300 -0.278 0.000 1.110 31 R CA 0.874 56.857 56.100 -0.196 0.000 0.973 31 R CB 0.053 30.225 30.300 -0.213 0.000 0.869 31 R HN 0.070 nan 8.270 nan 0.000 0.440 32 L N 1.708 122.683 121.223 -0.414 0.000 2.612 32 L HA 0.124 4.464 4.340 -0.001 0.000 0.230 32 L C -0.197 176.517 176.870 -0.261 0.000 1.140 32 L CA 0.479 55.044 54.840 -0.459 0.000 0.896 32 L CB -0.106 41.557 42.059 -0.660 0.000 1.065 32 L HN 0.258 nan 8.230 nan 0.000 0.447 33 N N 0.208 118.803 118.700 -0.174 0.000 2.758 33 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 33 N C -0.249 175.212 175.510 -0.081 0.000 1.076 33 N CA 0.677 53.665 53.050 -0.104 0.000 0.696 33 N CB -1.509 36.925 38.487 -0.089 0.000 0.979 33 N HN 0.296 nan 8.380 nan 0.000 0.550 34 I N 1.855 122.380 120.570 -0.075 0.000 2.312 34 I HA 0.213 4.382 4.170 -0.001 0.000 0.290 34 I C -1.623 174.487 176.117 -0.012 0.000 1.008 34 I CA -1.755 59.525 61.300 -0.034 0.000 1.226 34 I CB 1.240 39.238 38.000 -0.004 0.000 1.371 34 I HN -0.176 nan 8.210 nan 0.000 0.468 35 P HA -0.036 nan 4.420 nan 0.000 0.263 35 P C -0.713 176.594 177.300 0.013 0.000 1.175 35 P CA 0.320 63.420 63.100 0.001 0.000 0.761 35 P CB 1.558 33.258 31.700 0.000 0.000 0.794 36 V N 4.408 124.332 119.914 0.017 0.000 3.023 36 V HA 0.312 4.432 4.120 -0.001 0.000 0.294 36 V C -1.431 174.682 176.094 0.032 0.000 1.324 36 V CA -0.835 61.483 62.300 0.030 0.000 0.979 36 V CB 2.329 34.179 31.823 0.045 0.000 1.093 36 V HN 0.229 nan 8.190 nan 0.000 0.434 37 I N 6.200 126.791 120.570 0.035 0.000 2.412 37 I HA 0.398 4.567 4.170 -0.001 0.000 0.279 37 I C 1.424 177.574 176.117 0.055 0.000 1.063 37 I CA 0.364 61.685 61.300 0.036 0.000 1.193 37 I CB 0.392 38.406 38.000 0.023 0.000 1.370 37 I HN 0.850 nan 8.210 nan 0.000 0.479 38 A N 4.720 127.587 122.820 0.077 0.000 1.940 38 A HA -0.253 4.067 4.320 -0.001 0.000 0.221 38 A C 2.136 179.799 177.584 0.130 0.000 1.190 38 A CA 2.138 54.254 52.037 0.132 0.000 0.647 38 A CB -0.273 18.804 19.000 0.128 0.000 0.821 38 A HN 0.633 nan 8.150 nan 0.000 0.457 39 E N -0.280 119.969 120.200 0.080 0.000 2.110 39 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 39 E C 2.135 178.739 176.600 0.007 0.000 0.988 39 E CA 1.793 58.225 56.400 0.054 0.000 0.804 39 E CB -0.412 29.310 29.700 0.038 0.000 0.745 39 E HN 0.738 nan 8.360 nan 0.000 0.458 40 Q N -0.388 119.414 119.800 0.003 0.000 2.084 40 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 40 Q C 2.100 178.059 176.000 -0.068 0.000 0.978 40 Q CA 1.908 57.697 55.803 -0.023 0.000 0.844 40 Q CB 0.049 28.782 28.738 -0.009 0.000 0.898 40 Q HN 0.271 nan 8.270 nan 0.000 0.426 41 V N 0.914 120.789 119.914 -0.065 0.000 2.343 41 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 41 V C 2.384 178.188 176.094 -0.483 0.000 1.051 41 V CA 1.714 63.917 62.300 -0.161 0.000 1.036 41 V CB -1.145 30.674 31.823 -0.006 0.000 0.654 41 V HN 0.505 nan 8.190 nan 0.000 0.451 42 A N 0.401 122.902 122.820 -0.532 0.000 1.908 42 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 42 A C 2.557 179.909 177.584 -0.388 0.000 1.181 42 A CA 2.837 54.418 52.037 -0.760 0.000 0.627 42 A CB -0.772 18.136 19.000 -0.153 0.000 0.818 42 A HN 0.529 nan 8.150 nan 0.000 0.445 43 R N 0.197 120.574 120.500 -0.206 0.000 2.083 43 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 43 R C 1.866 178.087 176.300 -0.132 0.000 1.137 43 R CA 2.010 58.036 56.100 -0.122 0.000 0.951 43 R CB -1.620 28.636 30.300 -0.073 0.000 0.851 43 R HN 0.802 nan 8.270 nan 0.000 0.434 44 E N 0.779 120.886 120.200 -0.155 0.000 2.331 44 E HA -0.101 4.249 4.350 -0.001 0.000 0.199 44 E C 0.165 176.691 176.600 -0.124 0.000 1.008 44 E CA 0.408 56.736 56.400 -0.121 0.000 0.843 44 E CB 0.070 29.703 29.700 -0.111 0.000 0.761 44 E HN 0.566 nan 8.360 nan 0.000 0.507 45 Q N 0.606 120.295 119.800 -0.186 0.000 2.259 45 Q HA 0.242 4.581 4.340 -0.001 0.000 0.246 45 Q C -2.318 173.650 176.000 -0.053 0.000 0.920 45 Q CA -2.601 53.128 55.803 -0.123 0.000 0.895 45 Q CB -0.019 28.608 28.738 -0.185 0.000 1.220 45 Q HN -0.089 nan 8.270 nan 0.000 0.439 46 P HA -0.070 nan 4.420 nan 0.000 0.262 46 P C 0.459 177.766 177.300 0.012 0.000 1.182 46 P CA 0.232 63.332 63.100 0.001 0.000 0.761 46 P CB 0.588 32.295 31.700 0.011 0.000 0.795 47 E N 3.159 123.363 120.200 0.006 0.000 2.114 47 E HA -0.237 4.113 4.350 -0.001 0.000 0.199 47 E C 1.281 177.900 176.600 0.033 0.000 1.008 47 E CA 1.530 57.939 56.400 0.015 0.000 0.810 47 E CB -0.851 28.855 29.700 0.009 0.000 0.739 47 E HN 0.595 nan 8.360 nan 0.000 0.456 48 N N 0.534 119.250 118.700 0.028 0.000 2.575 48 N HA -0.113 4.626 4.740 -0.001 0.000 0.192 48 N C 1.152 176.693 175.510 0.052 0.000 1.200 48 N CA 0.446 53.516 53.050 0.032 0.000 0.897 48 N CB 0.018 38.514 38.487 0.014 0.000 0.990 48 N HN 0.245 nan 8.380 nan 0.000 0.449 49 L N -0.873 120.399 121.223 0.080 0.000 3.217 49 L HA 0.295 4.634 4.340 -0.001 0.000 0.288 49 L C 1.962 178.974 176.870 0.236 0.000 1.202 49 L CA -0.248 54.682 54.840 0.150 0.000 1.027 49 L CB 0.421 42.554 42.059 0.123 0.000 1.427 49 L HN -0.090 nan 8.230 nan 0.000 0.600 50 R N -0.228 120.369 120.500 0.162 0.000 2.096 50 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 50 R C 1.904 178.346 176.300 0.237 0.000 1.127 50 R CA 1.824 58.034 56.100 0.183 0.000 0.968 50 R CB -0.378 29.977 30.300 0.092 0.000 0.861 50 R HN 0.191 nan 8.270 nan 0.000 0.440 51 T N 0.262 114.925 114.554 0.181 0.000 2.788 51 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 51 T C 1.410 176.214 174.700 0.173 0.000 1.044 51 T CA 1.257 63.447 62.100 0.151 0.000 1.139 51 T CB -0.296 68.642 68.868 0.117 0.000 0.867 51 T HN 0.349 nan 8.240 nan 0.000 0.454 52 Y N 0.548 120.910 120.300 0.103 0.000 2.200 52 Y HA -0.085 4.464 4.550 -0.001 0.000 0.290 52 Y C 2.019 177.992 175.900 0.122 0.000 1.137 52 Y CA 1.091 59.245 58.100 0.089 0.000 1.163 52 Y CB -0.339 38.174 38.460 0.088 0.000 0.988 52 Y HN 0.220 nan 8.280 nan 0.000 0.518 53 F N 0.260 120.259 119.950 0.082 0.000 2.095 53 F HA -0.311 4.216 4.527 -0.001 0.000 0.298 53 F C 2.017 177.804 175.800 -0.021 0.000 1.104 53 F CA 1.783 59.800 58.000 0.028 0.000 1.232 53 F CB -0.382 38.669 39.000 0.086 0.000 0.987 53 F HN 0.034 nan 8.300 nan 0.000 0.475 54 M N 0.190 119.821 119.600 0.052 0.000 2.117 54 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 54 M C 2.174 178.382 176.300 -0.153 0.000 1.065 54 M CA 1.690 56.960 55.300 -0.050 0.000 1.114 54 M CB -1.487 31.159 32.600 0.078 0.000 1.361 54 M HN 0.261 nan 8.290 nan 0.000 0.408 55 E N 0.568 120.677 120.200 -0.152 0.000 2.072 55 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 55 E C 2.044 178.486 176.600 -0.265 0.000 0.985 55 E CA 1.374 57.667 56.400 -0.179 0.000 0.801 55 E CB -0.025 29.576 29.700 -0.165 0.000 0.750 55 E HN 0.182 nan 8.360 nan 0.000 0.452 56 R N 0.125 120.381 120.500 -0.408 0.000 2.115 56 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 56 R C 2.323 178.502 176.300 -0.203 0.000 1.111 56 R CA 0.930 56.799 56.100 -0.384 0.000 0.976 56 R CB -1.185 28.871 30.300 -0.406 0.000 0.870 56 R HN 0.309 nan 8.270 nan 0.000 0.445 57 L N 1.464 122.492 121.223 -0.325 0.000 2.046 57 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 57 L C 2.492 179.290 176.870 -0.121 0.000 1.077 57 L CA 1.773 56.454 54.840 -0.265 0.000 0.747 57 L CB -0.518 41.257 42.059 -0.473 0.000 0.896 57 L HN 0.036 nan 8.230 nan 0.000 0.432 58 R N -1.578 118.846 120.500 -0.127 0.000 2.073 58 R HA -0.258 4.081 4.340 -0.001 0.000 0.234 58 R C 2.456 178.708 176.300 -0.080 0.000 1.134 58 R CA 1.753 57.804 56.100 -0.080 0.000 0.952 58 R CB -0.547 29.712 30.300 -0.068 0.000 0.850 58 R HN 0.636 nan 8.270 nan 0.000 0.433 59 H N -0.447 118.488 119.070 -0.224 0.000 2.290 59 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 59 H C 1.570 176.737 175.328 -0.269 0.000 1.087 59 H CA 2.505 58.375 56.048 -0.296 0.000 1.291 59 H CB -0.606 28.867 29.762 -0.482 0.000 1.369 59 H HN 0.331 nan 8.280 nan 0.000 0.492 60 Y N 0.015 120.166 120.300 -0.248 0.000 2.352 60 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 60 Y C 2.758 178.551 175.900 -0.179 0.000 1.136 60 Y CA 0.809 58.754 58.100 -0.260 0.000 1.227 60 Y CB 0.016 38.410 38.460 -0.111 0.000 0.991 60 Y HN 0.137 nan 8.280 nan 0.000 0.545 61 R N -0.213 120.279 120.500 -0.014 0.000 2.115 61 R HA -0.154 4.185 4.340 -0.001 0.000 0.230 61 R C 2.191 178.461 176.300 -0.051 0.000 1.111 61 R CA 1.043 57.130 56.100 -0.022 0.000 0.976 61 R CB -0.103 30.180 30.300 -0.028 0.000 0.870 61 R HN 0.337 nan 8.270 nan 0.000 0.445 62 Q N 0.577 120.319 119.800 -0.097 0.000 2.046 62 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 62 Q C 2.257 178.201 176.000 -0.094 0.000 0.975 62 Q CA 1.244 56.991 55.803 -0.094 0.000 0.836 62 Q CB -0.155 28.515 28.738 -0.113 0.000 0.896 62 Q HN 0.389 nan 8.270 nan 0.000 0.428 63 L N 0.525 121.661 121.223 -0.146 0.000 2.127 63 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 63 L C 2.373 179.230 176.870 -0.021 0.000 1.089 63 L CA 0.873 55.660 54.840 -0.088 0.000 0.757 63 L CB -0.463 41.542 42.059 -0.090 0.000 0.899 63 L HN 0.114 nan 8.230 nan 0.000 0.434 64 S N 0.236 115.929 115.700 -0.010 0.000 2.400 64 S HA -0.154 4.315 4.470 -0.001 0.000 0.232 64 S C 1.898 176.493 174.600 -0.008 0.000 1.025 64 S CA 1.154 59.354 58.200 0.000 0.000 0.993 64 S CB -0.303 62.891 63.200 -0.010 0.000 0.808 64 S HN 0.356 nan 8.310 nan 0.000 0.478 65 L N 0.903 122.116 121.223 -0.017 0.000 2.362 65 L HA -0.100 4.239 4.340 -0.001 0.000 0.219 65 L C 2.199 179.065 176.870 -0.007 0.000 1.134 65 L CA 0.931 55.762 54.840 -0.014 0.000 0.807 65 L CB -0.456 41.592 42.059 -0.019 0.000 0.927 65 L HN 0.356 nan 8.230 nan 0.000 0.447 66 Q N -0.397 119.400 119.800 -0.004 0.000 2.403 66 Q HA 0.184 4.523 4.340 -0.001 0.000 0.203 66 Q C -0.014 175.992 176.000 0.011 0.000 0.932 66 Q CA 0.236 56.040 55.803 0.002 0.000 0.945 66 Q CB 0.424 29.163 28.738 0.003 0.000 1.045 66 Q HN 0.447 nan 8.270 nan 0.000 0.511 67 L N 1.314 122.548 121.223 0.018 0.000 2.319 67 L HA 0.489 4.829 4.340 -0.001 0.000 0.267 67 L C -2.168 174.726 176.870 0.040 0.000 1.011 67 L CA -2.547 52.314 54.840 0.035 0.000 0.818 67 L CB 1.163 43.257 42.059 0.059 0.000 1.316 67 L HN -0.093 nan 8.230 nan 0.000 0.432 68 P HA 0.169 nan 4.420 nan 0.000 0.271 68 P C -0.674 176.713 177.300 0.145 0.000 1.218 68 P CA -0.323 62.824 63.100 0.079 0.000 0.780 68 P CB 0.578 32.293 31.700 0.026 0.000 0.901 69 K N 1.260 121.714 120.400 0.091 0.000 2.138 69 K HA 0.343 4.662 4.320 -0.001 0.000 0.251 69 K C 1.774 178.424 176.600 0.083 0.000 1.015 69 K CA 0.163 56.473 56.287 0.039 0.000 0.917 69 K CB -0.875 31.630 32.500 0.009 0.000 1.021 69 K HN 0.602 nan 8.250 nan 0.000 0.485 70 G N 0.057 108.806 108.800 -0.085 0.000 2.462 70 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 70 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 70 G C 1.631 176.540 174.900 0.014 0.000 1.121 70 G CA 1.702 46.698 45.100 -0.174 0.000 0.758 70 G HN 1.133 nan 8.290 nan 0.000 0.559 71 S N -0.098 115.615 115.700 0.022 0.000 2.603 71 S HA 0.125 4.595 4.470 -0.001 0.000 0.220 71 S C 0.275 174.910 174.600 0.059 0.000 0.967 71 S CA -0.225 57.995 58.200 0.033 0.000 0.920 71 S CB 0.177 63.382 63.200 0.008 0.000 0.773 71 S HN 0.197 nan 8.310 nan 0.000 0.529 72 D N 2.797 123.257 120.400 0.100 0.000 2.354 72 D HA 0.282 4.921 4.640 -0.001 0.000 0.247 72 D C -1.580 174.750 176.300 0.051 0.000 1.138 72 D CA -2.017 52.023 54.000 0.066 0.000 0.958 72 D CB 0.592 41.426 40.800 0.058 0.000 1.144 72 D HN -0.028 nan 8.370 nan 0.000 0.458 73 P HA -0.161 nan 4.420 nan 0.000 0.216 73 P C 1.002 178.266 177.300 -0.058 0.000 1.153 73 P CA 1.855 64.946 63.100 -0.016 0.000 0.858 73 P CB 0.107 31.791 31.700 -0.026 0.000 0.789 74 A N -1.609 121.130 122.820 -0.136 0.000 1.997 74 A HA -0.228 4.092 4.320 -0.001 0.000 0.221 74 A C 1.381 178.718 177.584 -0.412 0.000 1.172 74 A CA 1.755 53.605 52.037 -0.312 0.000 0.645 74 A CB -1.750 16.967 19.000 -0.472 0.000 0.813 74 A HN 0.252 nan 8.150 nan 0.000 0.454 75 Y N -1.090 119.202 120.300 -0.012 0.000 2.555 75 Y HA 0.421 4.971 4.550 -0.001 0.000 0.259 75 Y C 1.637 177.532 175.900 -0.008 0.000 1.179 75 Y CA 0.185 58.279 58.100 -0.010 0.000 1.230 75 Y CB -0.768 37.679 38.460 -0.022 0.000 1.146 75 Y HN 0.526 nan 8.280 nan 0.000 0.526 76 Q N 0.000 119.848 119.800 0.080 0.000 2.315 76 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 76 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 76 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 76 Q HN 0.000 nan 8.270 nan 0.000 0.481