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 3aai_1_D DATA FIRST_RESID 5 DATA SEQUENCE HLHLDPKVRE EARRRLLSAK GHLEGILRXL EDEKVYCVDV LKQLKAVEGA DATA SEQUENCE LDRVGEXVLR AHLKDHVXXX XXXXXXXXIV EELXEALK 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.362 175.328 0.057 0.000 0.993 5 H CA 0.000 56.078 56.048 0.050 0.000 1.023 5 H CB 0.000 29.808 29.762 0.077 0.000 1.292 6 L N 1.400 122.676 121.223 0.090 0.000 2.464 6 L HA 0.367 4.715 4.340 0.014 0.000 0.266 6 L C -1.161 175.765 176.870 0.093 0.000 0.965 6 L CA -0.621 54.253 54.840 0.057 0.000 0.833 6 L CB 1.449 43.565 42.059 0.095 0.000 1.296 6 L HN 0.333 nan 8.230 nan 0.000 0.405 7 H N 4.566 123.631 119.070 -0.009 0.000 3.008 7 H HA 0.366 4.930 4.556 0.013 0.000 0.268 7 H C -0.454 174.875 175.328 0.001 0.000 1.323 7 H CA -0.868 55.178 56.048 -0.003 0.000 1.401 7 H CB 0.621 30.376 29.762 -0.013 0.000 1.556 7 H HN 0.652 nan 8.280 nan 0.000 0.502 8 L N 4.346 125.700 121.223 0.218 0.000 2.490 8 L HA -0.013 4.335 4.340 0.014 0.000 0.274 8 L C 0.263 177.217 176.870 0.140 0.000 1.201 8 L CA 0.123 55.047 54.840 0.139 0.000 0.869 8 L CB 0.455 42.572 42.059 0.097 0.000 1.123 8 L HN 0.667 nan 8.230 nan 0.000 0.484 9 D N 6.453 126.891 120.400 0.063 0.000 2.472 9 D HA -0.010 4.638 4.640 0.014 0.000 0.248 9 D C -1.706 174.622 176.300 0.046 0.000 1.174 9 D CA -1.316 52.701 54.000 0.028 0.000 0.883 9 D CB 1.335 42.140 40.800 0.009 0.000 1.149 9 D HN 0.401 nan 8.370 nan 0.000 0.488 10 P HA -0.211 nan 4.420 nan 0.000 0.217 10 P C 1.240 178.559 177.300 0.032 0.000 1.148 10 P CA 1.553 64.683 63.100 0.050 0.000 0.834 10 P CB 0.177 31.903 31.700 0.043 0.000 0.783 11 K N -0.276 120.136 120.400 0.021 0.000 2.057 11 K HA -0.110 4.218 4.320 0.014 0.000 0.207 11 K C 1.764 178.375 176.600 0.018 0.000 1.049 11 K CA 1.366 57.663 56.287 0.015 0.000 0.931 11 K CB -0.476 32.029 32.500 0.009 0.000 0.714 11 K HN -0.056 nan 8.250 nan 0.000 0.440 12 V N 1.138 121.066 119.914 0.022 0.000 2.453 12 V HA -0.154 3.974 4.120 0.014 0.000 0.247 12 V C 2.511 178.621 176.094 0.027 0.000 1.048 12 V CA 1.667 63.982 62.300 0.024 0.000 1.049 12 V CB -0.492 31.349 31.823 0.029 0.000 0.672 12 V HN 0.372 nan 8.190 nan 0.000 0.457 13 R N 0.266 120.786 120.500 0.034 0.000 2.070 13 R HA -0.177 4.171 4.340 0.014 0.000 0.233 13 R C 2.326 178.641 176.300 0.025 0.000 1.137 13 R CA 1.982 58.102 56.100 0.033 0.000 0.945 13 R CB -0.211 30.115 30.300 0.044 0.000 0.845 13 R HN 0.582 nan 8.270 nan 0.000 0.430 14 E N -0.253 119.961 120.200 0.023 0.000 2.153 14 E HA -0.231 4.128 4.350 0.014 0.000 0.194 14 E C 1.849 178.457 176.600 0.015 0.000 0.988 14 E CA 1.217 57.627 56.400 0.018 0.000 0.811 14 E CB 0.020 29.730 29.700 0.017 0.000 0.746 14 E HN 0.302 nan 8.360 nan 0.000 0.466 15 E N 0.965 121.174 120.200 0.015 0.000 2.072 15 E HA -0.121 4.238 4.350 0.014 0.000 0.191 15 E C 1.847 178.454 176.600 0.011 0.000 0.985 15 E CA 1.352 57.759 56.400 0.012 0.000 0.801 15 E CB -0.191 29.516 29.700 0.012 0.000 0.750 15 E HN 0.215 nan 8.360 nan 0.000 0.452 16 A N 0.739 123.568 122.820 0.014 0.000 1.930 16 A HA -0.150 4.178 4.320 0.014 0.000 0.217 16 A C 2.268 179.859 177.584 0.012 0.000 1.175 16 A CA 1.657 53.702 52.037 0.013 0.000 0.627 16 A CB -0.572 18.439 19.000 0.017 0.000 0.815 16 A HN 0.252 nan 8.150 nan 0.000 0.443 17 R N -0.489 120.019 120.500 0.013 0.000 2.115 17 R HA -0.091 4.257 4.340 0.014 0.000 0.230 17 R C 2.350 178.656 176.300 0.010 0.000 1.111 17 R CA 1.468 57.575 56.100 0.012 0.000 0.976 17 R CB -0.256 30.051 30.300 0.012 0.000 0.870 17 R HN 0.539 nan 8.270 nan 0.000 0.445 18 R N 0.280 120.786 120.500 0.009 0.000 2.062 18 R HA -0.054 4.294 4.340 0.014 0.000 0.229 18 R C 2.177 178.480 176.300 0.006 0.000 1.128 18 R CA 1.367 57.472 56.100 0.008 0.000 0.960 18 R CB -0.018 30.286 30.300 0.007 0.000 0.855 18 R HN 0.203 nan 8.270 nan 0.000 0.432 19 R N 0.127 120.629 120.500 0.004 0.000 2.115 19 R HA -0.061 4.287 4.340 0.014 0.000 0.230 19 R C 2.306 178.607 176.300 0.003 0.000 1.111 19 R CA 1.111 57.211 56.100 -0.000 0.000 0.976 19 R CB -0.176 30.123 30.300 -0.002 0.000 0.870 19 R HN 0.283 nan 8.270 nan 0.000 0.445 20 L N 0.327 121.554 121.223 0.008 0.000 2.131 20 L HA -0.109 4.239 4.340 0.014 0.000 0.206 20 L C 2.260 179.140 176.870 0.016 0.000 1.087 20 L CA 0.856 55.703 54.840 0.011 0.000 0.767 20 L CB -0.268 41.798 42.059 0.011 0.000 0.917 20 L HN 0.187 nan 8.230 nan 0.000 0.441 21 L N -0.947 120.285 121.223 0.015 0.000 2.083 21 L HA -0.237 4.111 4.340 0.014 0.000 0.209 21 L C 2.838 179.723 176.870 0.025 0.000 1.083 21 L CA 1.338 56.189 54.840 0.018 0.000 0.752 21 L CB -0.450 41.618 42.059 0.014 0.000 0.899 21 L HN 0.243 nan 8.230 nan 0.000 0.433 22 S N -0.424 115.289 115.700 0.021 0.000 2.355 22 S HA -0.172 4.306 4.470 0.014 0.000 0.222 22 S C 2.162 176.791 174.600 0.048 0.000 1.031 22 S CA 1.195 59.410 58.200 0.026 0.000 0.993 22 S CB -0.110 63.091 63.200 0.003 0.000 0.859 22 S HN 0.429 nan 8.310 nan 0.000 0.453 23 A N 1.657 124.498 122.820 0.034 0.000 1.908 23 A HA -0.152 4.177 4.320 0.014 0.000 0.218 23 A C 2.145 179.781 177.584 0.086 0.000 1.181 23 A CA 2.043 54.113 52.037 0.055 0.000 0.627 23 A CB -0.798 18.219 19.000 0.029 0.000 0.818 23 A HN 0.679 nan 8.150 nan 0.000 0.445 24 K N -0.663 119.769 120.400 0.054 0.000 2.026 24 K HA -0.104 4.224 4.320 0.014 0.000 0.208 24 K C 2.050 178.680 176.600 0.049 0.000 1.048 24 K CA 1.523 57.837 56.287 0.043 0.000 0.929 24 K CB -0.614 31.902 32.500 0.027 0.000 0.713 24 K HN 0.357 nan 8.250 nan 0.000 0.439 25 G N -0.216 108.618 108.800 0.057 0.000 2.422 25 G HA2 -0.302 3.666 3.960 0.014 0.000 0.218 25 G HA3 -0.302 3.666 3.960 0.014 0.000 0.218 25 G C 1.320 176.263 174.900 0.071 0.000 1.146 25 G CA 1.317 46.450 45.100 0.053 0.000 0.769 25 G HN 0.464 nan 8.290 nan 0.000 0.547 26 H N -0.329 118.742 119.070 0.002 0.000 2.389 26 H HA 0.049 4.613 4.556 0.014 0.000 0.299 26 H C 2.282 177.611 175.328 0.002 0.000 1.081 26 H CA 1.207 57.256 56.048 0.002 0.000 1.345 26 H CB -0.093 29.671 29.762 0.003 0.000 1.393 26 H HN 0.243 nan 8.280 nan 0.000 0.520 27 L N 0.859 122.108 121.223 0.043 0.000 2.141 27 L HA -0.072 4.276 4.340 0.014 0.000 0.209 27 L C 1.707 178.553 176.870 -0.040 0.000 1.094 27 L CA 1.689 56.525 54.840 -0.007 0.000 0.763 27 L CB -0.470 41.605 42.059 0.026 0.000 0.908 27 L HN 0.341 nan 8.230 nan 0.000 0.437 28 E N -0.884 119.301 120.200 -0.026 0.000 2.204 28 E HA -0.101 4.257 4.350 0.014 0.000 0.194 28 E C 2.066 178.633 176.600 -0.054 0.000 0.989 28 E CA 0.748 57.130 56.400 -0.029 0.000 0.824 28 E CB -0.359 29.333 29.700 -0.012 0.000 0.756 28 E HN 0.662 nan 8.360 nan 0.000 0.477 29 G N 1.439 110.184 108.800 -0.092 0.000 2.394 29 G HA2 -0.195 3.773 3.960 0.014 0.000 0.215 29 G HA3 -0.195 3.773 3.960 0.014 0.000 0.215 29 G C 1.601 176.422 174.900 -0.132 0.000 1.165 29 G CA 0.313 45.340 45.100 -0.123 0.000 0.784 29 G HN 0.108 nan 8.290 nan 0.000 0.535 30 I N 0.411 120.885 120.570 -0.160 0.000 2.286 30 I HA -0.114 4.064 4.170 0.014 0.000 0.248 30 I C 2.679 178.755 176.117 -0.069 0.000 1.115 30 I CA 0.587 61.817 61.300 -0.117 0.000 1.392 30 I CB -0.233 37.706 38.000 -0.102 0.000 1.065 30 I HN 0.122 nan 8.210 nan 0.000 0.418 31 L N 0.279 121.468 121.223 -0.056 0.000 2.046 31 L HA -0.152 4.196 4.340 0.014 0.000 0.208 31 L C 1.781 178.628 176.870 -0.038 0.000 1.077 31 L CA 1.111 55.929 54.840 -0.038 0.000 0.747 31 L CB -0.467 41.575 42.059 -0.029 0.000 0.896 31 L HN 0.209 nan 8.230 nan 0.000 0.432 35 E N 0.482 120.662 120.200 -0.033 0.000 2.400 35 E HA 0.095 4.454 4.350 0.014 0.000 0.195 35 E C -0.118 176.462 176.600 -0.033 0.000 1.012 35 E CA 0.335 56.717 56.400 -0.029 0.000 0.875 35 E CB 0.529 30.213 29.700 -0.027 0.000 0.859 35 E HN 0.374 nan 8.360 nan 0.000 0.498 36 D N 0.385 120.759 120.400 -0.044 0.000 2.344 36 D HA 0.124 4.773 4.640 0.014 0.000 0.244 36 D C 1.272 177.540 176.300 -0.054 0.000 1.134 36 D CA 0.456 54.424 54.000 -0.053 0.000 0.930 36 D CB 0.938 41.696 40.800 -0.071 0.000 1.175 36 D HN 0.143 nan 8.370 nan 0.000 0.437 37 E N 0.686 120.853 120.200 -0.056 0.000 2.042 37 E HA -0.036 4.323 4.350 0.014 0.000 0.189 37 E C 1.725 178.284 176.600 -0.067 0.000 0.974 37 E CA 1.389 57.760 56.400 -0.048 0.000 0.806 37 E CB -0.866 28.813 29.700 -0.036 0.000 0.769 37 E HN 0.440 nan 8.360 nan 0.000 0.451 38 K N 0.830 121.164 120.400 -0.111 0.000 2.706 38 K HA 0.536 4.864 4.320 0.014 0.000 0.217 38 K C 0.790 177.183 176.600 -0.344 0.000 1.019 38 K CA 0.427 56.602 56.287 -0.187 0.000 1.181 38 K CB -1.165 31.207 32.500 -0.213 0.000 0.940 38 K HN 0.541 nan 8.250 nan 0.000 0.491 39 V N 1.687 121.481 119.914 -0.199 0.000 2.599 39 V HA 0.256 4.385 4.120 0.014 0.000 0.300 39 V C -0.621 175.426 176.094 -0.078 0.000 1.034 39 V CA -0.445 61.748 62.300 -0.178 0.000 1.115 39 V CB -0.051 31.727 31.823 -0.074 0.000 0.934 39 V HN 0.562 nan 8.190 nan 0.000 0.485 40 Y N 5.234 125.531 120.300 -0.005 0.000 2.310 40 Y HA 0.366 4.924 4.550 0.014 0.000 0.326 40 Y C 1.417 177.316 175.900 -0.002 0.000 1.151 40 Y CA -1.090 57.008 58.100 -0.003 0.000 1.195 40 Y CB 0.869 39.329 38.460 -0.001 0.000 1.210 40 Y HN 0.752 nan 8.280 nan 0.000 0.483 41 C N 0.605 120.011 119.300 0.177 0.000 2.413 41 C HA -0.176 4.292 4.460 0.014 0.000 0.276 41 C C 2.609 177.643 174.990 0.073 0.000 1.236 41 C CA 1.018 60.089 59.018 0.088 0.000 1.735 41 C CB -0.980 26.792 27.740 0.053 0.000 2.031 41 C HN 0.833 nan 8.230 nan 0.000 0.474 42 V N 1.275 121.231 119.914 0.069 0.000 2.392 42 V HA -0.238 3.891 4.120 0.014 0.000 0.249 42 V C 2.162 178.296 176.094 0.067 0.000 1.059 42 V CA 2.221 64.549 62.300 0.048 0.000 1.051 42 V CB -0.695 31.138 31.823 0.017 0.000 0.658 42 V HN 0.562 nan 8.190 nan 0.000 0.455 43 D N -0.034 120.430 120.400 0.106 0.000 2.117 43 D HA -0.117 4.531 4.640 0.014 0.000 0.198 43 D C 2.199 178.532 176.300 0.056 0.000 0.982 43 D CA 1.393 55.446 54.000 0.088 0.000 0.828 43 D CB -0.062 40.800 40.800 0.103 0.000 0.967 43 D HN 0.370 nan 8.370 nan 0.000 0.464 44 V N 1.714 121.658 119.914 0.050 0.000 2.295 44 V HA -0.229 3.900 4.120 0.014 0.000 0.246 44 V C 2.733 178.848 176.094 0.034 0.000 1.049 44 V CA 1.177 63.494 62.300 0.029 0.000 1.024 44 V CB -0.588 31.250 31.823 0.025 0.000 0.648 44 V HN 0.179 nan 8.190 nan 0.000 0.447 45 L N -0.472 120.773 121.223 0.037 0.000 2.042 45 L HA -0.222 4.127 4.340 0.014 0.000 0.210 45 L C 2.628 179.521 176.870 0.039 0.000 1.076 45 L CA 1.828 56.688 54.840 0.033 0.000 0.749 45 L CB -0.769 41.306 42.059 0.027 0.000 0.893 45 L HN 0.302 nan 8.230 nan 0.000 0.432 46 K N -0.408 120.019 120.400 0.045 0.000 2.026 46 K HA -0.183 4.145 4.320 0.014 0.000 0.208 46 K C 2.235 178.880 176.600 0.074 0.000 1.048 46 K CA 1.148 57.465 56.287 0.051 0.000 0.929 46 K CB -0.140 32.392 32.500 0.053 0.000 0.713 46 K HN 0.267 nan 8.250 nan 0.000 0.439 47 Q N 0.777 120.629 119.800 0.087 0.000 2.167 47 Q HA -0.058 4.290 4.340 0.014 0.000 0.202 47 Q C 2.223 178.308 176.000 0.142 0.000 0.970 47 Q CA 1.093 56.985 55.803 0.149 0.000 0.855 47 Q CB -0.233 28.542 28.738 0.062 0.000 0.911 47 Q HN 0.364 nan 8.270 nan 0.000 0.438 48 L N 0.580 121.850 121.223 0.078 0.000 2.056 48 L HA -0.173 4.175 4.340 0.014 0.000 0.207 48 L C 2.204 179.111 176.870 0.062 0.000 1.078 48 L CA 0.977 55.856 54.840 0.065 0.000 0.749 48 L CB -0.309 41.773 42.059 0.038 0.000 0.901 48 L HN 0.090 nan 8.230 nan 0.000 0.433 49 K N 0.172 120.603 120.400 0.051 0.000 2.147 49 K HA -0.094 4.234 4.320 0.014 0.000 0.205 49 K C 2.113 178.732 176.600 0.031 0.000 1.049 49 K CA 1.385 57.694 56.287 0.035 0.000 0.936 49 K CB -0.532 31.985 32.500 0.028 0.000 0.722 49 K HN 0.282 nan 8.250 nan 0.000 0.446 50 A N 1.026 123.875 122.820 0.048 0.000 1.898 50 A HA -0.097 4.232 4.320 0.014 0.000 0.216 50 A C 2.511 180.083 177.584 -0.020 0.000 1.181 50 A CA 1.412 53.449 52.037 -0.001 0.000 0.620 50 A CB -0.598 18.400 19.000 -0.003 0.000 0.819 50 A HN 0.051 nan 8.150 nan 0.000 0.442 51 V N 0.222 120.177 119.914 0.068 0.000 2.343 51 V HA -0.269 3.859 4.120 0.014 0.000 0.247 51 V C 2.403 178.512 176.094 0.026 0.000 1.051 51 V CA 2.260 64.601 62.300 0.068 0.000 1.036 51 V CB -0.861 31.034 31.823 0.120 0.000 0.654 51 V HN 0.628 nan 8.190 nan 0.000 0.451 52 E N 0.357 120.573 120.200 0.027 0.000 2.051 52 E HA -0.179 4.179 4.350 0.014 0.000 0.192 52 E C 2.344 178.946 176.600 0.004 0.000 0.991 52 E CA 1.308 57.717 56.400 0.015 0.000 0.799 52 E CB -0.532 29.178 29.700 0.016 0.000 0.748 52 E HN 0.648 nan 8.360 nan 0.000 0.449 53 G N 1.064 109.862 108.800 -0.003 0.000 2.442 53 G HA2 -0.262 3.706 3.960 0.014 0.000 0.219 53 G HA3 -0.262 3.706 3.960 0.014 0.000 0.219 53 G C 1.649 176.539 174.900 -0.017 0.000 1.141 53 G CA 0.889 45.983 45.100 -0.011 0.000 0.763 53 G HN 0.345 nan 8.290 nan 0.000 0.554 54 A N 0.384 123.188 122.820 -0.025 0.000 1.929 54 A HA 0.211 4.540 4.320 0.014 0.000 0.216 54 A C 2.395 179.973 177.584 -0.010 0.000 1.176 54 A CA 0.932 52.953 52.037 -0.026 0.000 0.628 54 A CB -0.262 18.713 19.000 -0.042 0.000 0.816 54 A HN 0.349 nan 8.150 nan 0.000 0.444 55 L N -0.554 120.668 121.223 -0.003 0.000 2.093 55 L HA -0.152 4.196 4.340 0.014 0.000 0.208 55 L C 1.943 178.814 176.870 0.001 0.000 1.085 55 L CA 1.244 56.085 54.840 0.002 0.000 0.755 55 L CB -0.735 41.328 42.059 0.006 0.000 0.904 55 L HN 0.273 nan 8.230 nan 0.000 0.435 56 D N 0.074 120.474 120.400 0.000 0.000 2.123 56 D HA -0.204 4.444 4.640 0.014 0.000 0.196 56 D C 2.235 178.537 176.300 0.002 0.000 0.992 56 D CA 1.044 55.044 54.000 0.001 0.000 0.833 56 D CB -0.088 40.713 40.800 0.001 0.000 0.954 56 D HN 0.060 nan 8.370 nan 0.000 0.455 57 R N 0.774 121.274 120.500 -0.001 0.000 2.096 57 R HA -0.072 4.277 4.340 0.014 0.000 0.235 57 R C 2.013 178.316 176.300 0.005 0.000 1.127 57 R CA 0.903 57.004 56.100 0.000 0.000 0.968 57 R CB -0.699 29.598 30.300 -0.005 0.000 0.861 57 R HN 0.055 nan 8.270 nan 0.000 0.440 58 V N -0.163 119.754 119.914 0.004 0.000 2.453 58 V HA -0.038 4.090 4.120 0.014 0.000 0.247 58 V C 2.239 178.340 176.094 0.011 0.000 1.048 58 V CA 1.863 64.168 62.300 0.008 0.000 1.049 58 V CB -0.924 30.903 31.823 0.007 0.000 0.672 58 V HN 0.597 nan 8.190 nan 0.000 0.457 59 G N -0.406 108.399 108.800 0.008 0.000 2.418 59 G HA2 -0.163 3.806 3.960 0.014 0.000 0.217 59 G HA3 -0.163 3.806 3.960 0.014 0.000 0.217 59 G C 0.775 175.684 174.900 0.016 0.000 1.158 59 G CA 0.247 45.352 45.100 0.008 0.000 0.771 59 G HN 0.541 nan 8.290 nan 0.000 0.545 63 L N 1.703 122.968 121.223 0.071 0.000 2.046 63 L HA -0.041 4.307 4.340 0.014 0.000 0.208 63 L C 2.396 179.340 176.870 0.124 0.000 1.077 63 L CA 3.051 57.952 54.840 0.103 0.000 0.747 63 L CB -0.660 41.438 42.059 0.065 0.000 0.896 63 L HN 0.457 nan 8.230 nan 0.000 0.432 64 R N 0.197 120.745 120.500 0.080 0.000 2.097 64 R HA -0.167 4.181 4.340 0.014 0.000 0.236 64 R C 2.179 178.523 176.300 0.073 0.000 1.135 64 R CA 2.079 58.217 56.100 0.064 0.000 0.934 64 R CB -0.984 29.341 30.300 0.043 0.000 0.846 64 R HN 0.479 nan 8.270 nan 0.000 0.431 65 A N -0.667 122.203 122.820 0.083 0.000 1.933 65 A HA -0.204 4.124 4.320 0.014 0.000 0.218 65 A C 2.134 179.789 177.584 0.119 0.000 1.175 65 A CA 1.882 53.968 52.037 0.082 0.000 0.628 65 A CB -0.937 18.111 19.000 0.080 0.000 0.814 65 A HN 0.698 nan 8.150 nan 0.000 0.444 66 H N -0.129 118.984 119.070 0.072 0.000 2.357 66 H HA 0.018 4.581 4.556 0.012 0.000 0.301 66 H C 1.737 177.159 175.328 0.156 0.000 1.082 66 H CA 1.937 58.061 56.048 0.127 0.000 1.342 66 H CB -0.244 29.590 29.762 0.120 0.000 1.389 66 H HN 0.365 nan 8.280 nan 0.000 0.511 67 L N 0.149 121.409 121.223 0.062 0.000 2.005 67 L HA -0.157 4.191 4.340 0.014 0.000 0.207 67 L C 2.555 179.418 176.870 -0.012 0.000 1.072 67 L CA 1.533 56.374 54.840 0.002 0.000 0.744 67 L CB -0.383 41.704 42.059 0.046 0.000 0.895 67 L HN 0.255 nan 8.230 nan 0.000 0.433 68 K N -0.104 120.296 120.400 0.001 0.000 2.089 68 K HA -0.282 4.047 4.320 0.014 0.000 0.210 68 K C 1.720 178.292 176.600 -0.046 0.000 1.048 68 K CA 2.125 58.404 56.287 -0.013 0.000 0.926 68 K CB -0.321 32.176 32.500 -0.005 0.000 0.714 68 K HN 0.285 nan 8.250 nan 0.000 0.448 69 D N 0.336 120.689 120.400 -0.079 0.000 2.077 69 D HA -0.180 4.468 4.640 0.014 0.000 0.193 69 D C 1.845 178.008 176.300 -0.227 0.000 0.989 69 D CA 1.404 55.303 54.000 -0.168 0.000 0.831 69 D CB 0.004 40.670 40.800 -0.223 0.000 0.979 69 D HN 0.251 nan 8.370 nan 0.000 0.449 70 H N -0.776 118.199 119.070 -0.158 0.000 2.524 70 H HA 0.079 4.642 4.556 0.011 0.000 0.282 70 H C 0.713 175.990 175.328 -0.085 0.000 1.016 70 H CA 0.140 56.105 56.048 -0.137 0.000 1.270 70 H CB -0.008 29.623 29.762 -0.219 0.000 1.394 70 H HN 0.079 nan 8.280 nan 0.000 0.568 84 V N 2.022 121.905 119.914 -0.051 0.000 2.346 84 V HA -0.088 4.041 4.120 0.014 0.000 0.244 84 V C 2.915 179.000 176.094 -0.015 0.000 1.037 84 V CA 2.689 64.974 62.300 -0.026 0.000 1.029 84 V CB -0.753 31.060 31.823 -0.017 0.000 0.663 84 V HN 0.561 nan 8.190 nan 0.000 0.454 85 E N 0.242 120.432 120.200 -0.017 0.000 2.058 85 E HA -0.339 4.019 4.350 0.014 0.000 0.194 85 E C 2.096 178.685 176.600 -0.018 0.000 0.997 85 E CA 1.797 58.189 56.400 -0.014 0.000 0.801 85 E CB -0.675 29.017 29.700 -0.013 0.000 0.746 85 E HN 0.778 nan 8.360 nan 0.000 0.450 86 E N -0.926 119.260 120.200 -0.024 0.000 2.077 86 E HA -0.063 4.295 4.350 0.014 0.000 0.193 86 E C 1.285 177.865 176.600 -0.033 0.000 0.989 86 E CA 0.517 56.897 56.400 -0.032 0.000 0.800 86 E CB -0.203 29.474 29.700 -0.040 0.000 0.746 86 E HN 0.411 nan 8.360 nan 0.000 0.452 90 A N 1.400 124.201 122.820 -0.031 0.000 1.970 90 A HA 0.103 4.431 4.320 0.014 0.000 0.216 90 A C 1.949 179.518 177.584 -0.025 0.000 1.170 90 A CA 0.736 52.751 52.037 -0.037 0.000 0.645 90 A CB -0.350 18.613 19.000 -0.062 0.000 0.816 90 A HN 0.262 nan 8.150 nan 0.000 0.447 91 L N -0.795 120.418 121.223 -0.017 0.000 2.313 91 L HA -0.018 4.330 4.340 0.014 0.000 0.214 91 L C 0.969 177.835 176.870 -0.006 0.000 1.119 91 L CA 0.656 55.491 54.840 -0.008 0.000 0.809 91 L CB -0.256 41.803 42.059 0.000 0.000 0.933 91 L HN 0.264 nan 8.230 nan 0.000 0.449 92 K N 0.000 120.395 120.400 -0.008 0.000 2.780 92 K HA 0.000 4.328 4.320 0.014 0.000 0.191 92 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 92 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543