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 2wh1_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.591 176.600 -0.015 0.000 0.000 19 K CA 0.000 56.279 56.287 -0.013 0.000 0.000 19 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 20 A N 2.961 125.768 122.820 -0.023 0.000 2.316 20 A HA 0.587 4.907 4.320 -0.000 0.000 0.324 20 A C -0.760 176.804 177.584 -0.033 0.000 1.375 20 A CA -0.513 51.509 52.037 -0.025 0.000 0.882 20 A CB 0.447 19.430 19.000 -0.029 0.000 1.152 20 A HN 0.187 nan 8.150 nan 0.000 0.512 21 K N 1.185 121.572 120.400 -0.022 0.000 2.604 21 K HA -0.043 4.277 4.320 -0.000 0.000 0.278 21 K C 0.677 177.248 176.600 -0.049 0.000 0.975 21 K CA 0.358 56.633 56.287 -0.022 0.000 1.066 21 K CB 0.453 32.953 32.500 0.000 0.000 0.840 21 K HN 0.444 nan 8.250 nan 0.000 0.491 22 V N 3.602 123.468 119.914 -0.080 0.000 3.415 22 V HA -0.046 4.074 4.120 -0.000 0.000 0.325 22 V C 1.538 177.561 176.094 -0.118 0.000 1.313 22 V CA 0.286 62.479 62.300 -0.179 0.000 1.228 22 V CB -0.177 31.436 31.823 -0.349 0.000 1.131 22 V HN 0.605 nan 8.190 nan 0.000 0.433 23 K N 2.767 123.168 120.400 0.002 0.000 2.065 23 K HA 0.247 4.567 4.320 -0.000 0.000 0.211 23 K C 1.758 178.416 176.600 0.097 0.000 1.025 23 K CA 1.443 57.788 56.287 0.096 0.000 0.948 23 K CB -0.655 31.898 32.500 0.088 0.000 0.798 23 K HN 0.234 nan 8.250 nan 0.000 0.450 24 A N 0.684 123.538 122.820 0.057 0.000 2.223 24 A HA 0.065 4.385 4.320 -0.000 0.000 0.222 24 A C 0.766 178.369 177.584 0.031 0.000 1.317 24 A CA 0.845 52.913 52.037 0.052 0.000 0.985 24 A CB -0.991 18.029 19.000 0.034 0.000 0.858 24 A HN 0.495 nan 8.150 nan 0.000 0.496 25 T N -0.118 114.442 114.554 0.011 0.000 3.086 25 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 25 T C 0.274 174.959 174.700 -0.025 0.000 1.074 25 T CA 0.391 62.471 62.100 -0.032 0.000 0.988 25 T CB -0.265 68.545 68.868 -0.096 0.000 0.988 25 T HN 0.359 nan 8.240 nan 0.000 0.530 26 L N 0.102 121.353 121.223 0.048 0.000 2.371 26 L HA 0.687 5.027 4.340 -0.000 0.000 0.262 26 L C 0.935 177.923 176.870 0.196 0.000 1.006 26 L CA -1.423 53.473 54.840 0.093 0.000 0.818 26 L CB 1.676 43.767 42.059 0.053 0.000 1.354 26 L HN 0.085 nan 8.230 nan 0.000 0.415 27 G N -0.026 108.878 108.800 0.175 0.000 2.468 27 G HA2 0.118 4.078 3.960 -0.000 0.000 0.264 27 G HA3 0.118 4.078 3.960 -0.000 0.000 0.264 27 G C 0.057 175.073 174.900 0.193 0.000 1.460 27 G CA -0.456 44.734 45.100 0.149 0.000 1.060 27 G HN 0.749 nan 8.290 nan 0.000 0.543 28 E N 0.558 120.823 120.200 0.109 0.000 3.187 28 E HA 0.070 4.420 4.350 -0.000 0.000 0.297 28 E C -0.368 176.271 176.600 0.065 0.000 1.515 28 E CA -0.203 56.227 56.400 0.050 0.000 1.641 28 E CB -0.649 29.064 29.700 0.021 0.000 1.314 28 E HN 0.337 nan 8.360 nan 0.000 0.462 29 F N 0.128 120.093 119.950 0.024 0.000 2.399 29 F HA 0.288 4.815 4.527 0.000 0.000 0.342 29 F C 0.130 175.940 175.800 0.017 0.000 1.106 29 F CA -1.489 56.526 58.000 0.025 0.000 1.196 29 F CB 0.705 39.735 39.000 0.050 0.000 1.163 29 F HN -0.167 nan 8.300 nan 0.000 0.547 30 D N 4.580 124.927 120.400 -0.089 0.000 2.304 30 D HA 0.268 4.908 4.640 -0.000 0.000 0.247 30 D C -0.022 176.191 176.300 -0.146 0.000 1.089 30 D CA -0.534 53.343 54.000 -0.205 0.000 0.910 30 D CB 1.130 41.890 40.800 -0.066 0.000 1.199 30 D HN 0.750 nan 8.370 nan 0.000 0.426 31 L N 1.409 122.500 121.223 -0.221 0.000 3.141 31 L HA 0.612 4.952 4.340 -0.000 0.000 0.263 31 L C 0.545 177.387 176.870 -0.046 0.000 1.312 31 L CA -0.629 54.168 54.840 -0.073 0.000 1.012 31 L CB 0.312 42.273 42.059 -0.162 0.000 1.408 31 L HN 0.255 nan 8.230 nan 0.000 0.559 32 R N -0.255 120.227 120.500 -0.029 0.000 2.538 32 R HA 0.198 4.538 4.340 -0.000 0.000 0.372 32 R C -0.444 175.844 176.300 -0.021 0.000 0.950 32 R CA -0.076 56.020 56.100 -0.006 0.000 1.168 32 R CB 0.454 30.741 30.300 -0.022 0.000 1.542 32 R HN 0.358 nan 8.270 nan 0.000 0.536 33 D N 0.584 120.951 120.400 -0.055 0.000 2.473 33 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 33 D C -0.324 175.882 176.300 -0.157 0.000 1.089 33 D CA -0.755 53.126 54.000 -0.199 0.000 0.883 33 D CB 0.385 41.107 40.800 -0.129 0.000 1.029 33 D HN 0.285 nan 8.370 nan 0.000 0.517 34 Y N 2.067 122.372 120.300 0.008 0.000 2.885 34 Y HA 0.337 4.887 4.550 -0.000 0.000 0.380 34 Y C 0.892 176.797 175.900 0.007 0.000 1.064 34 Y CA -0.292 57.808 58.100 -0.000 0.000 1.676 34 Y CB -0.110 38.345 38.460 -0.009 0.000 1.633 34 Y HN 0.224 nan 8.280 nan 0.000 0.473 35 R N -0.930 119.534 120.500 -0.060 0.000 2.676 35 R HA 0.096 4.436 4.340 -0.000 0.000 0.241 35 R C 0.176 176.472 176.300 -0.006 0.000 0.964 35 R CA -0.134 55.956 56.100 -0.017 0.000 1.054 35 R CB 0.091 30.335 30.300 -0.093 0.000 1.603 35 R HN 0.185 nan 8.270 nan 0.000 0.577 36 N N 3.204 121.898 118.700 -0.011 0.000 2.747 36 N HA -0.050 4.690 4.740 -0.000 0.000 0.252 36 N C 1.697 177.212 175.510 0.010 0.000 1.352 36 N CA 0.431 53.483 53.050 0.005 0.000 0.960 36 N CB 0.046 38.549 38.487 0.027 0.000 1.303 36 N HN 0.125 nan 8.380 nan 0.000 0.518 37 V N -0.806 119.119 119.914 0.017 0.000 2.265 37 V HA -0.413 3.707 4.120 -0.000 0.000 0.260 37 V C 1.734 177.834 176.094 0.011 0.000 1.084 37 V CA 1.958 64.271 62.300 0.022 0.000 1.086 37 V CB -0.850 30.987 31.823 0.023 0.000 0.704 37 V HN 0.378 nan 8.190 nan 0.000 0.457 38 E N 0.303 120.500 120.200 -0.004 0.000 2.273 38 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 38 E C 2.115 178.688 176.600 -0.045 0.000 1.002 38 E CA 1.577 57.964 56.400 -0.022 0.000 0.828 38 E CB -0.368 29.317 29.700 -0.025 0.000 0.747 38 E HN 0.716 nan 8.360 nan 0.000 0.491 39 V N 1.142 121.026 119.914 -0.050 0.000 2.283 39 V HA -0.201 3.919 4.120 -0.000 0.000 0.239 39 V C 2.293 178.411 176.094 0.040 0.000 1.035 39 V CA 1.242 63.473 62.300 -0.114 0.000 1.018 39 V CB -0.544 31.172 31.823 -0.178 0.000 0.658 39 V HN 0.206 nan 8.190 nan 0.000 0.459 40 L N 0.077 121.358 121.223 0.097 0.000 2.042 40 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 40 L C 2.581 179.578 176.870 0.212 0.000 1.076 40 L CA 1.773 56.732 54.840 0.199 0.000 0.749 40 L CB -0.793 41.303 42.059 0.061 0.000 0.893 40 L HN 0.305 nan 8.230 nan 0.000 0.432 41 K N 0.758 121.210 120.400 0.087 0.000 2.207 41 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 41 K C 2.141 178.763 176.600 0.037 0.000 1.046 41 K CA 1.598 57.913 56.287 0.048 0.000 0.929 41 K CB -0.243 32.265 32.500 0.013 0.000 0.720 41 K HN 0.128 nan 8.250 nan 0.000 0.463 42 R N -1.055 119.453 120.500 0.013 0.000 2.075 42 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 42 R C 1.292 177.512 176.300 -0.133 0.000 1.126 42 R CA 1.460 57.484 56.100 -0.127 0.000 0.963 42 R CB -0.228 29.880 30.300 -0.319 0.000 0.858 42 R HN 0.187 nan 8.270 nan 0.000 0.435 43 F N 0.956 120.875 119.950 -0.050 0.000 2.788 43 F HA 0.094 4.621 4.527 -0.000 0.000 0.300 43 F C -0.096 175.692 175.800 -0.021 0.000 1.229 43 F CA 0.446 58.430 58.000 -0.026 0.000 1.446 43 F CB -0.059 38.935 39.000 -0.009 0.000 1.118 43 F HN -0.057 nan 8.300 nan 0.000 0.579 44 L N -0.140 121.148 121.223 0.110 0.000 2.372 44 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 44 L C 0.683 177.570 176.870 0.027 0.000 0.989 44 L CA -0.867 54.011 54.840 0.063 0.000 0.841 44 L CB 1.349 43.437 42.059 0.048 0.000 1.225 44 L HN 0.032 nan 8.230 nan 0.000 0.414 45 S N 1.554 117.268 115.700 0.023 0.000 2.731 45 S HA 0.024 4.494 4.470 -0.000 0.000 0.249 45 S C 0.630 175.237 174.600 0.011 0.000 1.390 45 S CA -0.379 57.827 58.200 0.011 0.000 0.964 45 S CB 0.339 63.547 63.200 0.013 0.000 0.965 45 S HN 0.598 nan 8.310 nan 0.000 0.579 46 E N 0.853 121.058 120.200 0.007 0.000 3.187 46 E HA 0.141 4.492 4.350 -0.000 0.000 0.297 46 E C 0.155 176.764 176.600 0.015 0.000 1.515 46 E CA 0.223 56.628 56.400 0.009 0.000 1.641 46 E CB -1.119 28.584 29.700 0.005 0.000 1.314 46 E HN 0.728 nan 8.360 nan 0.000 0.462 47 T N -2.259 112.307 114.554 0.020 0.000 3.310 47 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 47 T C 1.088 175.808 174.700 0.035 0.000 0.842 47 T CA -0.045 62.072 62.100 0.027 0.000 0.815 47 T CB 0.668 69.552 68.868 0.026 0.000 1.247 47 T HN 0.315 nan 8.240 nan 0.000 0.697 48 G N 2.389 111.206 108.800 0.028 0.000 2.159 48 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.227 48 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.227 48 G C -0.160 174.747 174.900 0.011 0.000 0.986 48 G CA -0.355 44.760 45.100 0.024 0.000 0.651 48 G HN 0.347 nan 8.290 nan 0.000 0.523 49 K N 1.082 121.493 120.400 0.020 0.000 2.322 49 K HA 0.295 4.615 4.320 -0.000 0.000 0.283 49 K C 1.088 177.701 176.600 0.021 0.000 1.042 49 K CA -0.646 55.651 56.287 0.017 0.000 0.958 49 K CB 0.942 33.456 32.500 0.022 0.000 0.984 49 K HN 0.197 nan 8.250 nan 0.000 0.473 50 I N 4.643 125.219 120.570 0.011 0.000 2.769 50 I HA -0.131 4.039 4.170 -0.000 0.000 0.285 50 I C 1.074 177.220 176.117 0.049 0.000 1.173 50 I CA 0.229 61.544 61.300 0.025 0.000 1.389 50 I CB -0.798 37.202 38.000 0.000 0.000 1.404 50 I HN 0.385 nan 8.210 nan 0.000 0.544 51 L N 9.496 130.772 121.223 0.087 0.000 2.525 51 L HA 0.031 4.371 4.340 -0.000 0.000 0.278 51 L C -1.335 175.584 176.870 0.081 0.000 1.218 51 L CA -0.887 54.005 54.840 0.086 0.000 0.878 51 L CB 0.106 42.233 42.059 0.113 0.000 1.127 51 L HN 0.451 nan 8.230 nan 0.000 0.492 52 P HA -0.010 nan 4.420 nan 0.000 0.288 52 P C 0.025 177.362 177.300 0.062 0.000 1.291 52 P CA -0.339 62.790 63.100 0.048 0.000 0.766 52 P CB 0.517 32.237 31.700 0.034 0.000 1.242 53 R N -0.664 119.866 120.500 0.049 0.000 2.276 53 R HA 0.023 4.363 4.340 -0.000 0.000 0.203 53 R C 2.026 178.355 176.300 0.048 0.000 1.017 53 R CA 0.680 56.812 56.100 0.053 0.000 1.010 53 R CB -0.185 30.138 30.300 0.038 0.000 0.900 53 R HN 0.331 nan 8.270 nan 0.000 0.469 54 R N -0.390 120.133 120.500 0.039 0.000 2.325 54 R HA 0.107 4.447 4.340 -0.000 0.000 0.214 54 R C 0.674 176.991 176.300 0.027 0.000 0.961 54 R CA 0.279 56.397 56.100 0.029 0.000 1.086 54 R CB 0.395 30.707 30.300 0.021 0.000 1.037 54 R HN 0.040 nan 8.270 nan 0.000 0.493 55 R N -1.901 118.623 120.500 0.040 0.000 2.709 55 R HA 0.014 4.354 4.340 -0.000 0.000 0.200 55 R C 1.815 178.142 176.300 0.045 0.000 0.974 55 R CA 1.042 57.158 56.100 0.027 0.000 1.416 55 R CB -0.145 30.167 30.300 0.020 0.000 1.709 55 R HN 0.221 nan 8.270 nan 0.000 0.546 56 T N -1.705 112.916 114.554 0.111 0.000 2.896 56 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 56 T C 1.421 176.217 174.700 0.161 0.000 1.050 56 T CA 1.298 63.526 62.100 0.214 0.000 1.140 56 T CB -0.123 68.919 68.868 0.291 0.000 0.877 56 T HN 0.377 nan 8.240 nan 0.000 0.457 57 G N 1.357 110.219 108.800 0.104 0.000 2.221 57 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.265 57 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.265 57 G C -0.239 174.715 174.900 0.091 0.000 1.041 57 G CA 0.315 45.462 45.100 0.079 0.000 0.807 57 G HN 0.598 nan 8.290 nan 0.000 0.502 58 L N -0.130 121.153 121.223 0.099 0.000 2.376 58 L HA 0.845 5.185 4.340 -0.000 0.000 0.267 58 L C 1.072 177.969 176.870 0.044 0.000 1.035 58 L CA -0.076 54.812 54.840 0.080 0.000 0.800 58 L CB 1.460 43.572 42.059 0.088 0.000 1.290 58 L HN 0.271 nan 8.230 nan 0.000 0.462 59 S N -0.601 115.115 115.700 0.026 0.000 2.672 59 S HA 0.565 5.035 4.470 -0.000 0.000 0.276 59 S C 1.187 175.791 174.600 0.008 0.000 1.207 59 S CA 0.011 58.219 58.200 0.013 0.000 1.002 59 S CB 1.229 64.432 63.200 0.004 0.000 0.998 59 S HN 0.704 nan 8.310 nan 0.000 0.542 60 A N 3.121 125.944 122.820 0.005 0.000 1.869 60 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 60 A C 2.113 179.695 177.584 -0.005 0.000 1.203 60 A CA 2.350 54.388 52.037 0.002 0.000 0.638 60 A CB -1.205 17.796 19.000 0.001 0.000 0.831 60 A HN 0.956 nan 8.150 nan 0.000 0.450 61 K N -0.341 120.054 120.400 -0.008 0.000 2.063 61 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 61 K C 1.971 178.558 176.600 -0.022 0.000 1.048 61 K CA 1.812 58.090 56.287 -0.015 0.000 0.928 61 K CB -0.206 32.284 32.500 -0.016 0.000 0.713 61 K HN 0.710 nan 8.250 nan 0.000 0.442 62 E N 0.235 120.423 120.200 -0.021 0.000 1.998 62 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 62 E C 2.078 178.659 176.600 -0.031 0.000 1.003 62 E CA 1.305 57.686 56.400 -0.031 0.000 0.829 62 E CB -0.276 29.415 29.700 -0.017 0.000 0.777 62 E HN 0.221 nan 8.360 nan 0.000 0.460 63 Q N 1.361 121.155 119.800 -0.011 0.000 2.207 63 Q HA -0.277 4.063 4.340 -0.000 0.000 0.215 63 Q C 1.917 177.901 176.000 -0.026 0.000 1.006 63 Q CA 2.032 57.830 55.803 -0.009 0.000 0.903 63 Q CB -0.155 28.591 28.738 0.012 0.000 0.947 63 Q HN 0.180 nan 8.270 nan 0.000 0.414 64 R N -0.626 119.861 120.500 -0.023 0.000 2.057 64 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 64 R C 2.516 178.795 176.300 -0.035 0.000 1.136 64 R CA 1.566 57.651 56.100 -0.025 0.000 0.952 64 R CB -0.515 29.775 30.300 -0.018 0.000 0.848 64 R HN 0.371 nan 8.270 nan 0.000 0.430 65 I N 1.371 121.919 120.570 -0.038 0.000 2.335 65 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 65 I C 2.373 178.456 176.117 -0.055 0.000 1.129 65 I CA 0.708 61.984 61.300 -0.041 0.000 1.402 65 I CB -0.359 37.614 38.000 -0.044 0.000 1.069 65 I HN 0.143 nan 8.210 nan 0.000 0.424 66 L N 1.571 122.745 121.223 -0.082 0.000 1.925 66 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 66 L C 2.705 179.511 176.870 -0.106 0.000 1.082 66 L CA 2.372 57.134 54.840 -0.131 0.000 0.764 66 L CB -1.167 40.769 42.059 -0.206 0.000 0.887 66 L HN 0.181 nan 8.230 nan 0.000 0.432 67 A N -0.629 122.135 122.820 -0.093 0.000 1.929 67 A HA -0.361 3.959 4.320 -0.000 0.000 0.221 67 A C 2.236 179.784 177.584 -0.060 0.000 1.211 67 A CA 2.637 54.631 52.037 -0.072 0.000 0.657 67 A CB -0.903 18.068 19.000 -0.049 0.000 0.827 67 A HN 0.548 nan 8.150 nan 0.000 0.462 68 K N -0.522 119.851 120.400 -0.046 0.000 2.286 68 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 68 K C 2.053 178.634 176.600 -0.032 0.000 1.045 68 K CA 1.824 58.089 56.287 -0.037 0.000 0.935 68 K CB -0.606 31.878 32.500 -0.027 0.000 0.737 68 K HN 0.843 nan 8.250 nan 0.000 0.460 69 T N -2.230 112.312 114.554 -0.020 0.000 3.031 69 T HA 0.072 4.422 4.350 -0.000 0.000 0.254 69 T C 1.648 176.352 174.700 0.007 0.000 1.060 69 T CA 0.076 62.192 62.100 0.027 0.000 1.135 69 T CB -0.017 68.894 68.868 0.072 0.000 0.896 69 T HN -0.115 nan 8.240 nan 0.000 0.472 70 I N 2.116 122.661 120.570 -0.042 0.000 2.286 70 I HA -0.019 4.151 4.170 -0.000 0.000 0.248 70 I C 2.344 178.396 176.117 -0.107 0.000 1.115 70 I CA 1.109 62.369 61.300 -0.066 0.000 1.392 70 I CB -1.079 36.869 38.000 -0.087 0.000 1.065 70 I HN 0.319 nan 8.210 nan 0.000 0.418 71 K N 0.503 120.837 120.400 -0.109 0.000 2.097 71 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 71 K C 2.291 178.825 176.600 -0.111 0.000 1.049 71 K CA 0.987 57.192 56.287 -0.136 0.000 0.933 71 K CB -0.104 32.343 32.500 -0.089 0.000 0.717 71 K HN 0.276 nan 8.250 nan 0.000 0.442 72 R N 0.399 120.846 120.500 -0.089 0.000 2.073 72 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 72 R C 2.423 178.671 176.300 -0.088 0.000 1.134 72 R CA 1.319 57.342 56.100 -0.128 0.000 0.952 72 R CB -0.358 29.825 30.300 -0.196 0.000 0.850 72 R HN 0.179 nan 8.270 nan 0.000 0.433 73 A N 1.251 124.062 122.820 -0.015 0.000 1.902 73 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 73 A C 2.079 179.662 177.584 -0.001 0.000 1.181 73 A CA 1.298 53.354 52.037 0.032 0.000 0.623 73 A CB -0.418 18.610 19.000 0.046 0.000 0.818 73 A HN 0.231 nan 8.150 nan 0.000 0.443 74 R N -0.571 119.874 120.500 -0.092 0.000 2.139 74 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 74 R C 1.787 178.175 176.300 0.146 0.000 1.145 74 R CA 1.583 57.598 56.100 -0.142 0.000 0.976 74 R CB -0.459 29.398 30.300 -0.739 0.000 0.866 74 R HN 0.604 nan 8.270 nan 0.000 0.449 75 I N 0.265 120.886 120.570 0.084 0.000 2.617 75 I HA -0.168 4.002 4.170 -0.000 0.000 0.256 75 I C 1.270 177.434 176.117 0.079 0.000 1.167 75 I CA 0.594 61.964 61.300 0.115 0.000 1.469 75 I CB 0.060 38.080 38.000 0.033 0.000 1.098 75 I HN 0.128 nan 8.210 nan 0.000 0.436 76 L N 0.505 121.762 121.223 0.056 0.000 2.611 76 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 76 L C 1.714 178.630 176.870 0.076 0.000 1.137 76 L CA 0.882 55.757 54.840 0.057 0.000 0.901 76 L CB -1.119 40.977 42.059 0.063 0.000 1.098 76 L HN 0.465 nan 8.230 nan 0.000 0.456 77 G N 0.052 108.916 108.800 0.106 0.000 2.220 77 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.269 77 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.269 77 G C 1.262 176.216 174.900 0.089 0.000 0.977 77 G CA 0.826 45.992 45.100 0.110 0.000 0.634 77 G HN 0.387 nan 8.290 nan 0.000 0.539 78 L N -0.577 120.692 121.223 0.076 0.000 1.994 78 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 78 L C 1.779 178.681 176.870 0.052 0.000 1.071 78 L CA 1.128 56.005 54.840 0.062 0.000 0.745 78 L CB -0.319 41.782 42.059 0.069 0.000 0.892 78 L HN 0.251 nan 8.230 nan 0.000 0.431 79 L N -1.077 120.168 121.223 0.037 0.000 2.344 79 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 79 L C -2.268 174.613 176.870 0.018 0.000 1.035 79 L CA -2.033 52.813 54.840 0.009 0.000 0.807 79 L CB 1.162 43.201 42.059 -0.033 0.000 1.237 79 L HN -0.197 nan 8.230 nan 0.000 0.442 80 P HA 0.299 nan 4.420 nan 0.000 0.279 80 P C -0.417 176.900 177.300 0.028 0.000 1.276 80 P CA -0.302 62.863 63.100 0.109 0.000 0.801 80 P CB 0.805 32.558 31.700 0.089 0.000 1.127 81 F N -1.842 118.116 119.950 0.014 0.000 2.532 81 F HA 0.252 4.779 4.527 0.000 0.000 0.278 81 F C 0.756 176.563 175.800 0.012 0.000 0.975 81 F CA 0.835 58.842 58.000 0.012 0.000 1.292 81 F CB 0.094 39.099 39.000 0.008 0.000 1.112 81 F HN 0.120 nan 8.300 nan 0.000 0.703 82 T N -0.307 114.381 114.554 0.224 0.000 2.932 82 T HA 0.530 4.880 4.350 -0.000 0.000 0.318 82 T C -1.166 173.585 174.700 0.084 0.000 1.265 82 T CA -0.634 61.538 62.100 0.120 0.000 1.036 82 T CB 2.929 71.859 68.868 0.103 0.000 1.209 82 T HN -0.235 nan 8.240 nan 0.000 0.484 83 E N 0.757 120.991 120.200 0.058 0.000 2.447 83 E HA 0.698 5.048 4.350 -0.000 0.000 0.258 83 E C -0.945 175.674 176.600 0.031 0.000 0.916 83 E CA -0.948 55.477 56.400 0.041 0.000 0.846 83 E CB 0.877 30.598 29.700 0.035 0.000 1.517 83 E HN 0.137 nan 8.360 nan 0.000 0.418 84 K N 0.728 121.142 120.400 0.023 0.000 2.259 84 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 84 K C -0.758 175.851 176.600 0.015 0.000 0.936 84 K CA -1.041 55.257 56.287 0.018 0.000 0.810 84 K CB 1.468 33.977 32.500 0.015 0.000 1.143 84 K HN 0.390 nan 8.250 nan 0.000 0.427 85 L N 2.766 123.997 121.223 0.013 0.000 2.499 85 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 85 L C -0.550 176.325 176.870 0.008 0.000 1.195 85 L CA 0.250 55.096 54.840 0.010 0.000 0.882 85 L CB 0.444 42.509 42.059 0.010 0.000 1.133 85 L HN 0.289 nan 8.230 nan 0.000 0.483 86 V N 5.998 125.916 119.914 0.007 0.000 2.743 86 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 86 V C -0.151 175.945 176.094 0.004 0.000 1.057 86 V CA -1.082 61.221 62.300 0.005 0.000 1.006 86 V CB 1.283 33.108 31.823 0.004 0.000 1.024 86 V HN 0.944 nan 8.190 nan 0.000 0.473 87 R N 2.189 122.690 120.500 0.003 0.000 2.588 87 R HA -0.209 4.131 4.340 -0.000 0.000 0.215 87 R C -0.715 175.587 176.300 0.002 0.000 0.901 87 R CA 0.799 56.901 56.100 0.002 0.000 0.881 87 R CB -1.026 29.275 30.300 0.001 0.000 2.286 87 R HN 0.790 nan 8.270 nan 0.000 0.480 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543