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 43c9_1_G DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 2.747 122.672 119.914 0.017 0.000 2.485 2 V HA 0.277 4.397 4.120 0.000 0.000 0.287 2 V C 0.485 176.588 176.094 0.015 0.000 1.022 2 V CA -0.144 62.169 62.300 0.021 0.000 1.067 2 V CB 1.174 33.014 31.823 0.027 0.000 0.967 2 V HN 0.093 nan 8.190 nan 0.000 0.479 3 V N 7.074 127.001 119.914 0.022 0.000 2.383 3 V HA 0.391 4.511 4.120 0.000 0.000 0.275 3 V C 0.279 176.392 176.094 0.031 0.000 1.036 3 V CA -0.619 61.698 62.300 0.028 0.000 0.889 3 V CB 1.413 33.254 31.823 0.030 0.000 0.985 3 V HN 0.717 nan 8.190 nan 0.000 0.459 4 M N 3.786 123.406 119.600 0.034 0.000 2.233 4 M HA 0.471 4.951 4.480 0.000 0.000 0.355 4 M C -0.092 176.242 176.300 0.055 0.000 1.191 4 M CA -0.017 55.303 55.300 0.034 0.000 1.101 4 M CB 1.160 33.769 32.600 0.015 0.000 1.592 4 M HN 0.559 nan 8.290 nan 0.000 0.461 5 T N 3.362 117.951 114.554 0.059 0.000 2.949 5 T HA 0.432 4.782 4.350 0.000 0.000 0.300 5 T C -0.319 174.431 174.700 0.083 0.000 0.988 5 T CA -0.721 61.420 62.100 0.069 0.000 0.993 5 T CB 1.558 70.463 68.868 0.062 0.000 0.984 5 T HN 0.493 nan 8.240 nan 0.000 0.442 6 Q N 1.550 121.402 119.800 0.087 0.000 2.235 6 Q HA 0.759 5.099 4.340 0.000 0.000 0.256 6 Q C -0.629 175.429 176.000 0.096 0.000 0.951 6 Q CA -0.795 55.074 55.803 0.110 0.000 0.890 6 Q CB 1.961 30.765 28.738 0.110 0.000 1.279 6 Q HN 0.518 nan 8.270 nan 0.000 0.444 7 T N 2.572 117.193 114.554 0.112 0.000 3.097 7 T HA 0.371 4.721 4.350 0.000 0.000 0.332 7 T C -2.676 172.075 174.700 0.085 0.000 1.269 7 T CA -0.892 61.258 62.100 0.083 0.000 1.076 7 T CB 1.864 70.775 68.868 0.071 0.000 1.209 7 T HN 0.421 nan 8.240 nan 0.000 0.474 8 P HA 0.395 nan 4.420 nan 0.000 0.278 8 P C 0.316 177.645 177.300 0.048 0.000 1.258 8 P CA -0.452 62.678 63.100 0.049 0.000 0.811 8 P CB 0.970 32.692 31.700 0.037 0.000 1.063 9 S N -0.763 114.959 115.700 0.036 0.000 2.555 9 S HA 0.039 4.509 4.470 0.000 0.000 0.230 9 S C 0.801 175.412 174.600 0.020 0.000 0.978 9 S CA 0.542 58.757 58.200 0.025 0.000 0.934 9 S CB -0.462 62.752 63.200 0.023 0.000 0.766 9 S HN 0.732 nan 8.310 nan 0.000 0.533 10 S N 0.447 116.164 115.700 0.028 0.000 2.565 10 S HA 0.682 5.152 4.470 0.000 0.000 0.274 10 S C -1.585 173.034 174.600 0.032 0.000 1.144 10 S CA -1.261 56.957 58.200 0.030 0.000 0.849 10 S CB 1.556 64.770 63.200 0.023 0.000 1.103 10 S HN 0.282 nan 8.310 nan 0.000 0.455 11 L N -1.529 119.716 121.223 0.036 0.000 2.591 11 L HA 1.030 5.370 4.340 0.000 0.000 0.257 11 L C -0.830 176.059 176.870 0.032 0.000 0.935 11 L CA -1.027 53.832 54.840 0.031 0.000 0.873 11 L CB 1.188 43.264 42.059 0.028 0.000 1.397 11 L HN 1.222 nan 8.230 nan 0.000 0.414 12 A N 3.838 126.672 122.820 0.023 0.000 2.303 12 A HA 0.994 5.314 4.320 0.000 0.000 0.320 12 A C -0.512 177.080 177.584 0.015 0.000 1.192 12 A CA -0.482 51.568 52.037 0.022 0.000 0.821 12 A CB 1.061 20.071 19.000 0.018 0.000 1.188 12 A HN 0.704 nan 8.150 nan 0.000 0.492 13 M N 0.586 120.195 119.600 0.015 0.000 2.704 13 M HA 0.551 5.031 4.480 0.000 0.000 0.284 13 M C -0.423 175.880 176.300 0.005 0.000 1.275 13 M CA -0.473 54.830 55.300 0.005 0.000 0.811 13 M CB 1.723 34.322 32.600 -0.002 0.000 1.741 13 M HN 0.543 nan 8.290 nan 0.000 0.458 14 S N 0.288 115.986 115.700 -0.003 0.000 2.536 14 S HA 0.613 5.083 4.470 0.000 0.000 0.298 14 S C -0.535 174.059 174.600 -0.010 0.000 1.083 14 S CA -0.737 57.461 58.200 -0.003 0.000 0.995 14 S CB 1.981 65.179 63.200 -0.004 0.000 1.058 14 S HN 0.448 nan 8.310 nan 0.000 0.488 15 V N 2.852 122.762 119.914 -0.007 0.000 2.742 15 V HA 0.174 4.294 4.120 0.000 0.000 0.302 15 V C 1.600 177.680 176.094 -0.023 0.000 1.133 15 V CA 1.747 64.039 62.300 -0.014 0.000 1.284 15 V CB -0.885 30.934 31.823 -0.007 0.000 0.850 15 V HN 1.351 nan 8.190 nan 0.000 0.494 16 G N 2.782 111.560 108.800 -0.036 0.000 2.313 16 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 16 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 16 G C 0.224 175.094 174.900 -0.050 0.000 1.023 16 G CA 0.173 45.247 45.100 -0.042 0.000 0.626 16 G HN 0.679 nan 8.290 nan 0.000 0.503 17 Q N 0.715 120.488 119.800 -0.045 0.000 2.524 17 Q HA 0.366 4.706 4.340 0.000 0.000 0.246 17 Q C 0.271 176.229 176.000 -0.070 0.000 1.063 17 Q CA 0.432 56.206 55.803 -0.048 0.000 0.945 17 Q CB 0.555 29.271 28.738 -0.037 0.000 1.292 17 Q HN 0.386 nan 8.270 nan 0.000 0.518 18 K N 1.144 121.502 120.400 -0.069 0.000 2.240 18 K HA 0.352 4.672 4.320 0.000 0.000 0.271 18 K C -1.428 175.119 176.600 -0.089 0.000 1.018 18 K CA -0.339 55.894 56.287 -0.089 0.000 0.874 18 K CB 0.914 33.369 32.500 -0.076 0.000 1.098 18 K HN 0.323 nan 8.250 nan 0.000 0.458 19 V N 3.326 123.168 119.914 -0.121 0.000 2.483 19 V HA 0.376 4.496 4.120 0.000 0.000 0.295 19 V C -0.445 175.566 176.094 -0.137 0.000 1.035 19 V CA -0.578 61.653 62.300 -0.115 0.000 0.896 19 V CB 1.922 33.673 31.823 -0.120 0.000 0.986 19 V HN 0.855 nan 8.190 nan 0.000 0.447 20 T N 6.259 120.752 114.554 -0.102 0.000 2.881 20 T HA 0.651 5.001 4.350 0.000 0.000 0.291 20 T C -0.518 174.143 174.700 -0.065 0.000 0.990 20 T CA -0.452 61.590 62.100 -0.098 0.000 0.976 20 T CB 1.076 69.908 68.868 -0.060 0.000 0.970 20 T HN 0.696 nan 8.240 nan 0.000 0.438 21 M N 1.302 120.850 119.600 -0.086 0.000 2.263 21 M HA 0.715 5.195 4.480 0.000 0.000 0.295 21 M C -0.326 176.052 176.300 0.129 0.000 1.028 21 M CA -0.915 54.394 55.300 0.014 0.000 0.921 21 M CB 2.057 34.666 32.600 0.015 0.000 1.601 21 M HN 0.488 nan 8.290 nan 0.000 0.440 22 S N 1.804 117.637 115.700 0.222 0.000 2.690 22 S HA 0.788 5.258 4.470 0.000 0.000 0.291 22 S C -0.610 174.239 174.600 0.415 0.000 1.138 22 S CA -0.714 57.687 58.200 0.336 0.000 1.013 22 S CB 2.034 65.353 63.200 0.198 0.000 1.053 22 S HN 0.983 nan 8.310 nan 0.000 0.539 23 c N 2.029 120.879 118.600 0.416 0.000 2.446 23 c HA 0.659 5.229 4.570 0.000 0.000 0.329 23 c C -0.988 173.255 174.090 0.255 0.000 1.166 23 c CA -0.526 55.932 56.329 0.214 0.000 1.341 23 c CB 0.004 42.439 42.510 -0.124 0.000 1.970 23 c HN 1.003 nan 8.230 nan 0.000 0.452 24 K N 3.608 124.110 120.400 0.169 0.000 2.221 24 K HA 0.556 4.876 4.320 0.000 0.000 0.258 24 K C -0.510 176.169 176.600 0.132 0.000 0.944 24 K CA -0.124 56.261 56.287 0.163 0.000 0.823 24 K CB 2.062 34.623 32.500 0.102 0.000 1.113 24 K HN 0.634 nan 8.250 nan 0.000 0.431 25 S N 0.533 116.331 115.700 0.164 0.000 2.525 25 S HA 0.085 4.555 4.470 0.000 0.000 0.290 25 S C 1.097 175.739 174.600 0.070 0.000 1.152 25 S CA -0.655 57.613 58.200 0.115 0.000 1.072 25 S CB 0.985 64.291 63.200 0.178 0.000 1.027 25 S HN 0.670 nan 8.310 nan 0.000 0.500 26 S N 3.230 118.957 115.700 0.046 0.000 2.547 26 S HA 0.051 4.521 4.470 0.000 0.000 0.235 26 S C 1.066 175.679 174.600 0.023 0.000 0.980 26 S CA 0.858 59.077 58.200 0.032 0.000 0.941 26 S CB -0.352 62.864 63.200 0.027 0.000 0.763 26 S HN 0.887 nan 8.310 nan 0.000 0.532 27 S N 1.209 116.965 115.700 0.093 0.000 1.312 27 S HA -0.183 4.287 4.470 0.000 0.000 0.250 27 S C 0.833 175.472 174.600 0.065 0.000 0.638 27 S CA 1.015 59.258 58.200 0.072 0.000 1.075 27 S CB -1.685 61.560 63.200 0.075 0.000 1.133 27 S HN 0.835 nan 8.310 nan 0.000 0.493 28 N N 0.776 119.530 118.700 0.091 0.000 2.166 28 N HA 0.259 4.999 4.740 0.000 0.000 0.213 28 N C 0.033 175.573 175.510 0.050 0.000 1.222 28 N CA 0.690 53.774 53.050 0.056 0.000 0.900 28 N CB -0.076 38.447 38.487 0.060 0.000 1.055 28 N HN 0.306 nan 8.380 nan 0.000 0.515 29 Q N -0.322 119.534 119.800 0.092 0.000 2.481 29 Q HA -0.183 4.157 4.340 0.000 0.000 0.272 29 Q C -0.997 175.059 176.000 0.093 0.000 1.157 29 Q CA 0.957 56.812 55.803 0.087 0.000 0.935 29 Q CB -1.847 26.917 28.738 0.044 0.000 1.338 29 Q HN 0.640 nan 8.270 nan 0.000 0.494 30 K N 0.882 121.370 120.400 0.147 0.000 2.159 30 K HA 0.342 4.662 4.320 0.000 0.000 0.266 30 K C 0.154 176.928 176.600 0.290 0.000 0.975 30 K CA -0.622 55.730 56.287 0.109 0.000 0.865 30 K CB 0.864 33.321 32.500 -0.072 0.000 1.087 30 K HN 0.028 nan 8.250 nan 0.000 0.446 31 N N 2.708 121.557 118.700 0.249 0.000 2.414 31 N HA 0.086 4.826 4.740 0.000 0.000 0.256 31 N C -0.951 174.722 175.510 0.272 0.000 1.029 31 N CA -0.160 53.090 53.050 0.333 0.000 0.948 31 N CB 0.609 39.325 38.487 0.382 0.000 1.102 31 N HN 0.398 nan 8.380 nan 0.000 0.496 32 Y N 2.434 122.885 120.300 0.252 0.000 2.623 32 Y HA 0.188 4.738 4.550 0.000 0.000 0.341 32 Y C 0.327 176.228 175.900 0.000 0.000 1.292 32 Y CA -0.233 57.977 58.100 0.184 0.000 1.840 32 Y CB -0.135 38.501 38.460 0.293 0.000 1.865 32 Y HN 0.415 nan 8.280 nan 0.000 0.440 33 L N 1.004 122.163 121.223 -0.107 0.000 2.286 33 L HA 0.998 5.338 4.340 0.000 0.000 0.265 33 L C -0.794 175.926 176.870 -0.249 0.000 1.012 33 L CA -0.772 53.870 54.840 -0.329 0.000 0.818 33 L CB 1.917 43.472 42.059 -0.840 0.000 1.337 33 L HN 0.252 nan 8.230 nan 0.000 0.438 34 A N 1.110 123.737 122.820 -0.321 0.000 2.604 34 A HA 0.678 4.998 4.320 0.000 0.000 0.295 34 A C -2.449 174.883 177.584 -0.420 0.000 1.067 34 A CA -0.455 51.407 52.037 -0.292 0.000 0.683 34 A CB 0.702 19.546 19.000 -0.261 0.000 1.281 34 A HN 0.611 nan 8.150 nan 0.000 0.407 35 W N 0.342 121.463 121.300 -0.297 0.000 2.739 35 W HA 0.706 5.367 4.660 0.000 0.000 0.331 35 W C -1.152 175.183 176.519 -0.307 0.000 1.049 35 W CA -0.072 57.203 57.345 -0.116 0.000 1.234 35 W CB 1.660 31.116 29.460 -0.007 0.000 1.404 35 W HN 0.629 nan 8.180 nan 0.000 0.477 36 Y N 1.049 121.609 120.300 0.433 0.000 2.524 36 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 36 Y C -0.062 176.044 175.900 0.344 0.000 1.012 36 Y CA -1.404 56.881 58.100 0.308 0.000 1.068 36 Y CB 2.115 40.728 38.460 0.256 0.000 1.249 36 Y HN 0.312 nan 8.280 nan 0.000 0.468 37 Q N 2.064 122.062 119.800 0.330 0.000 2.312 37 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 37 Q C -1.501 174.547 176.000 0.081 0.000 0.995 37 Q CA -0.913 54.952 55.803 0.103 0.000 0.853 37 Q CB 1.812 30.561 28.738 0.017 0.000 1.300 37 Q HN 0.780 nan 8.270 nan 0.000 0.448 38 Q N 3.561 123.372 119.800 0.018 0.000 2.394 38 Q HA 0.318 4.658 4.340 0.000 0.000 0.261 38 Q C -1.402 174.590 176.000 -0.013 0.000 1.023 38 Q CA -0.455 55.377 55.803 0.048 0.000 0.720 38 Q CB 1.187 30.006 28.738 0.136 0.000 1.241 38 Q HN 0.469 nan 8.270 nan 0.000 0.483 39 K N 4.088 124.477 120.400 -0.018 0.000 2.185 39 K HA 0.351 4.671 4.320 0.000 0.000 0.271 39 K C -2.285 174.313 176.600 -0.003 0.000 1.013 39 K CA -1.797 54.480 56.287 -0.017 0.000 0.943 39 K CB 0.792 33.289 32.500 -0.005 0.000 0.998 39 K HN 0.473 nan 8.250 nan 0.000 0.468 40 P HA -0.100 nan 4.420 nan 0.000 0.261 40 P C 0.449 177.749 177.300 -0.000 0.000 1.183 40 P CA 0.750 63.852 63.100 0.003 0.000 0.761 40 P CB 0.490 32.194 31.700 0.006 0.000 0.785 41 G N 2.123 110.920 108.800 -0.005 0.000 2.175 41 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 41 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 41 G C -0.100 174.794 174.900 -0.011 0.000 0.982 41 G CA 0.257 45.353 45.100 -0.007 0.000 0.641 41 G HN 0.803 nan 8.290 nan 0.000 0.527 42 Q N -0.326 119.466 119.800 -0.013 0.000 2.553 42 Q HA 0.731 5.071 4.340 0.000 0.000 0.293 42 Q C 0.092 176.076 176.000 -0.028 0.000 1.038 42 Q CA -0.351 55.442 55.803 -0.017 0.000 0.777 42 Q CB 1.144 29.878 28.738 -0.007 0.000 1.487 42 Q HN 0.831 nan 8.270 nan 0.000 0.426 43 S N -0.231 115.449 115.700 -0.033 0.000 2.624 43 S HA 0.526 4.996 4.470 0.000 0.000 0.263 43 S C -2.329 172.252 174.600 -0.033 0.000 1.287 43 S CA -0.789 57.379 58.200 -0.054 0.000 0.990 43 S CB 0.142 63.309 63.200 -0.055 0.000 0.950 43 S HN 0.460 nan 8.310 nan 0.000 0.561 44 P HA 0.372 nan 4.420 nan 0.000 0.274 44 P C -0.935 176.426 177.300 0.101 0.000 1.231 44 P CA -0.420 62.692 63.100 0.020 0.000 0.790 44 P CB 0.411 32.054 31.700 -0.095 0.000 0.951 45 K N 1.889 122.403 120.400 0.190 0.000 2.443 45 K HA 0.393 4.713 4.320 0.000 0.000 0.252 45 K C -1.015 175.718 176.600 0.222 0.000 0.933 45 K CA -1.018 55.369 56.287 0.166 0.000 0.792 45 K CB 1.062 33.603 32.500 0.070 0.000 1.185 45 K HN 0.240 nan 8.250 nan 0.000 0.425 46 L N 5.094 126.418 121.223 0.169 0.000 2.499 46 L HA 0.053 4.393 4.340 0.000 0.000 0.273 46 L C 0.058 176.879 176.870 -0.082 0.000 1.195 46 L CA 0.818 55.618 54.840 -0.066 0.000 0.882 46 L CB 0.334 42.310 42.059 -0.139 0.000 1.133 46 L HN 0.860 nan 8.230 nan 0.000 0.483 47 L N 4.279 125.433 121.223 -0.115 0.000 2.453 47 L HA 0.309 4.649 4.340 0.000 0.000 0.190 47 L C -0.295 176.577 176.870 0.004 0.000 1.093 47 L CA 0.090 54.879 54.840 -0.086 0.000 0.834 47 L CB 0.398 42.396 42.059 -0.100 0.000 1.090 47 L HN 0.435 nan 8.230 nan 0.000 0.489 48 V N -1.309 118.640 119.914 0.059 0.000 3.007 48 V HA 0.446 4.566 4.120 0.000 0.000 0.311 48 V C -1.348 174.865 176.094 0.198 0.000 1.120 48 V CA -0.807 61.594 62.300 0.169 0.000 0.980 48 V CB 1.803 33.734 31.823 0.180 0.000 1.033 48 V HN 0.232 nan 8.190 nan 0.000 0.429 49 Y N -0.518 119.716 120.300 -0.111 0.000 2.655 49 Y HA 0.829 5.379 4.550 0.000 0.000 0.336 49 Y C -0.421 175.391 175.900 -0.147 0.000 1.154 49 Y CA -2.988 54.937 58.100 -0.291 0.000 1.055 49 Y CB 0.446 38.585 38.460 -0.535 0.000 1.295 49 Y HN 0.376 nan 8.280 nan 0.000 0.465 50 F N 0.361 120.244 119.950 -0.112 0.000 3.100 50 F HA -0.153 4.374 4.527 0.000 0.000 0.284 50 F C 1.418 177.158 175.800 -0.100 0.000 0.875 50 F CA 1.805 59.678 58.000 -0.211 0.000 1.039 50 F CB -1.776 37.028 39.000 -0.326 0.000 1.111 50 F HN 1.407 nan 8.300 nan 0.000 0.575 51 A N -2.670 120.196 122.820 0.077 0.000 4.395 51 A HA -0.378 3.942 4.320 0.000 0.000 0.264 51 A C 1.852 179.559 177.584 0.204 0.000 0.822 51 A CA 2.350 54.496 52.037 0.181 0.000 1.118 51 A CB -1.802 17.386 19.000 0.313 0.000 1.060 51 A HN 0.792 nan 8.150 nan 0.000 0.780 52 S N -2.313 113.446 115.700 0.099 0.000 2.930 52 S HA 0.185 4.655 4.470 0.000 0.000 0.253 52 S C 0.698 175.284 174.600 -0.022 0.000 1.083 52 S CA 0.604 58.833 58.200 0.050 0.000 0.836 52 S CB 0.376 63.595 63.200 0.032 0.000 0.814 52 S HN 0.730 nan 8.310 nan 0.000 0.467 53 T N 4.285 118.758 114.554 -0.135 0.000 2.829 53 T HA 0.168 4.519 4.350 0.000 0.000 0.293 53 T C 0.142 174.764 174.700 -0.128 0.000 0.970 53 T CA 0.430 62.375 62.100 -0.258 0.000 1.168 53 T CB 0.125 68.593 68.868 -0.668 0.000 0.911 53 T HN 0.184 nan 8.240 nan 0.000 0.535 54 R N 2.307 122.807 120.500 -0.001 0.000 2.490 54 R HA 0.270 4.610 4.340 0.000 0.000 0.280 54 R C 0.516 176.926 176.300 0.184 0.000 1.077 54 R CA -0.644 55.509 56.100 0.088 0.000 1.065 54 R CB 0.648 30.992 30.300 0.072 0.000 1.003 54 R HN 0.601 nan 8.270 nan 0.000 0.470 55 E N 1.134 121.447 120.200 0.188 0.000 2.345 55 E HA 0.063 4.413 4.350 0.000 0.000 0.259 55 E C -0.786 175.868 176.600 0.090 0.000 1.117 55 E CA -0.267 56.232 56.400 0.165 0.000 0.913 55 E CB 0.871 30.597 29.700 0.042 0.000 1.057 55 E HN 0.408 nan 8.360 nan 0.000 0.432 56 S N 1.885 117.625 115.700 0.067 0.000 2.555 56 S HA 0.361 4.832 4.470 0.000 0.000 0.293 56 S C 0.884 175.505 174.600 0.036 0.000 1.248 56 S CA 0.608 58.837 58.200 0.049 0.000 1.096 56 S CB -0.230 62.991 63.200 0.035 0.000 0.881 56 S HN 0.886 nan 8.310 nan 0.000 0.498 57 G N 1.939 110.765 108.800 0.043 0.000 2.195 57 G HA2 -0.233 3.728 3.960 0.000 0.000 0.224 57 G HA3 -0.233 3.728 3.960 0.000 0.000 0.224 57 G C 0.036 174.967 174.900 0.052 0.000 0.990 57 G CA -0.267 44.858 45.100 0.041 0.000 0.639 57 G HN 0.727 nan 8.290 nan 0.000 0.514 58 V N 2.498 122.443 119.914 0.052 0.000 2.455 58 V HA 0.411 4.532 4.120 0.000 0.000 0.273 58 V C -1.134 175.049 176.094 0.149 0.000 1.045 58 V CA -1.159 61.182 62.300 0.068 0.000 0.976 58 V CB 0.998 32.831 31.823 0.018 0.000 0.993 58 V HN 0.153 nan 8.190 nan 0.000 0.475 59 P HA 0.133 nan 4.420 nan 0.000 0.270 59 P C 0.335 177.750 177.300 0.192 0.000 1.223 59 P CA -0.263 62.962 63.100 0.208 0.000 0.785 59 P CB 0.538 32.380 31.700 0.236 0.000 0.923 60 D N 0.989 121.439 120.400 0.083 0.000 2.371 60 D HA -0.098 4.542 4.640 0.000 0.000 0.221 60 D C 1.614 177.902 176.300 -0.020 0.000 0.986 60 D CA 0.666 54.690 54.000 0.039 0.000 0.899 60 D CB -0.123 40.685 40.800 0.013 0.000 0.902 60 D HN 0.504 nan 8.370 nan 0.000 0.530 61 R N -0.069 120.374 120.500 -0.095 0.000 2.280 61 R HA -0.012 4.328 4.340 0.000 0.000 0.207 61 R C 0.130 176.200 176.300 -0.383 0.000 1.043 61 R CA 0.293 56.237 56.100 -0.261 0.000 1.006 61 R CB -0.415 29.670 30.300 -0.359 0.000 0.885 61 R HN -0.062 nan 8.270 nan 0.000 0.467 62 F N 2.162 122.067 119.950 -0.075 0.000 2.335 62 F HA 0.413 4.940 4.527 0.000 0.000 0.365 62 F C -0.181 175.549 175.800 -0.117 0.000 1.122 62 F CA -0.994 56.936 58.000 -0.116 0.000 1.151 62 F CB 0.874 39.825 39.000 -0.082 0.000 1.282 62 F HN -0.115 nan 8.300 nan 0.000 0.513 63 I N 2.736 123.296 120.570 -0.017 0.000 2.389 63 I HA 0.472 4.642 4.170 0.000 0.000 0.288 63 I C 0.487 176.551 176.117 -0.088 0.000 0.999 63 I CA -0.647 60.629 61.300 -0.039 0.000 1.129 63 I CB 1.690 39.657 38.000 -0.054 0.000 1.288 63 I HN 0.595 nan 8.210 nan 0.000 0.444 64 G N 3.919 112.693 108.800 -0.043 0.000 2.338 64 G HA2 0.614 4.574 3.960 0.000 0.000 0.298 64 G HA3 0.614 4.574 3.960 0.000 0.000 0.298 64 G C -0.244 174.703 174.900 0.080 0.000 1.140 64 G CA -0.196 44.895 45.100 -0.015 0.000 0.860 64 G HN 0.670 nan 8.290 nan 0.000 0.470 65 S N 0.862 116.639 115.700 0.128 0.000 2.900 65 S HA 0.958 5.428 4.470 0.000 0.000 0.320 65 S C 0.333 175.071 174.600 0.231 0.000 1.130 65 S CA -0.132 58.148 58.200 0.134 0.000 0.863 65 S CB 1.414 64.645 63.200 0.052 0.000 1.295 65 S HN 2.431 nan 8.310 nan 0.000 0.596 66 G N -0.327 108.535 108.800 0.103 0.000 2.712 66 G HA2 0.343 4.303 3.960 0.000 0.000 0.683 66 G HA3 0.343 4.303 3.960 0.000 0.000 0.683 66 G C -0.386 174.430 174.900 -0.140 0.000 1.320 66 G CA -0.079 44.994 45.100 -0.046 0.000 0.847 66 G HN 1.896 nan 8.290 nan 0.000 0.553 67 S N -1.341 114.048 115.700 -0.518 0.000 2.587 67 S HA 0.790 5.260 4.470 0.000 0.000 0.269 67 S C 1.371 175.667 174.600 -0.508 0.000 1.154 67 S CA 1.140 59.131 58.200 -0.348 0.000 0.824 67 S CB 0.937 64.078 63.200 -0.098 0.000 1.118 67 S HN 3.006 nan 8.310 nan 0.000 0.462 68 G N 2.218 110.932 108.800 -0.144 0.000 4.862 68 G HA2 -0.418 3.542 3.960 0.000 0.000 0.344 68 G HA3 -0.418 3.542 3.960 0.000 0.000 0.344 68 G C 1.106 175.972 174.900 -0.056 0.000 1.365 68 G CA 2.169 47.226 45.100 -0.073 0.000 1.066 68 G HN 2.018 nan 8.290 nan 0.000 0.808 69 T N -3.063 111.358 114.554 -0.222 0.000 2.989 69 T HA 0.389 4.739 4.350 0.000 0.000 0.250 69 T C 0.157 174.758 174.700 -0.166 0.000 0.981 69 T CA 1.045 63.110 62.100 -0.059 0.000 0.980 69 T CB 0.623 69.480 68.868 -0.018 0.000 1.133 69 T HN 0.363 nan 8.240 nan 0.000 0.489 70 D N 1.510 121.653 120.400 -0.429 0.000 2.329 70 D HA 0.616 5.256 4.640 0.000 0.000 0.232 70 D C -1.136 174.853 176.300 -0.518 0.000 1.088 70 D CA -0.325 53.511 54.000 -0.275 0.000 0.835 70 D CB 0.743 41.457 40.800 -0.144 0.000 1.078 70 D HN 0.283 nan 8.370 nan 0.000 0.495 71 F N 0.245 120.275 119.950 0.132 0.000 2.598 71 F HA 0.636 5.163 4.527 0.000 0.000 0.327 71 F C 0.594 176.581 175.800 0.310 0.000 1.057 71 F CA -0.750 57.383 58.000 0.223 0.000 0.957 71 F CB 2.076 41.237 39.000 0.269 0.000 1.278 71 F HN -0.096 nan 8.300 nan 0.000 0.484 72 T N 2.518 117.366 114.554 0.490 0.000 2.991 72 T HA 0.455 4.805 4.350 0.000 0.000 0.303 72 T C -1.691 172.977 174.700 -0.053 0.000 1.015 72 T CA -0.421 61.823 62.100 0.240 0.000 1.007 72 T CB 1.658 70.578 68.868 0.086 0.000 1.034 72 T HN 0.411 nan 8.240 nan 0.000 0.446 73 L N 3.533 124.446 121.223 -0.518 0.000 2.295 73 L HA 0.749 5.090 4.340 0.000 0.000 0.285 73 L C -0.342 176.243 176.870 -0.475 0.000 1.035 73 L CA 0.314 54.608 54.840 -0.911 0.000 0.806 73 L CB 1.236 42.238 42.059 -1.761 0.000 1.214 73 L HN 0.683 nan 8.230 nan 0.000 0.426 74 T N 6.044 120.393 114.554 -0.341 0.000 2.876 74 T HA 0.632 4.982 4.350 0.000 0.000 0.289 74 T C -0.389 174.158 174.700 -0.255 0.000 1.014 74 T CA -0.225 61.730 62.100 -0.242 0.000 0.986 74 T CB 1.289 70.061 68.868 -0.161 0.000 1.021 74 T HN 0.416 nan 8.240 nan 0.000 0.458 75 I N 2.603 123.007 120.570 -0.277 0.000 2.466 75 I HA 0.177 4.348 4.170 0.000 0.000 0.279 75 I C 1.520 177.483 176.117 -0.258 0.000 1.033 75 I CA -0.708 60.367 61.300 -0.374 0.000 1.123 75 I CB 1.691 39.429 38.000 -0.437 0.000 1.237 75 I HN 0.780 nan 8.210 nan 0.000 0.460 76 S N 3.622 119.186 115.700 -0.226 0.000 2.380 76 S HA -0.155 4.315 4.470 0.000 0.000 0.229 76 S C 0.854 175.371 174.600 -0.139 0.000 1.043 76 S CA 1.204 59.311 58.200 -0.154 0.000 1.038 76 S CB -0.338 62.784 63.200 -0.130 0.000 0.872 76 S HN 0.744 nan 8.310 nan 0.000 0.456 77 S N 0.599 116.200 115.700 -0.165 0.000 2.614 77 S HA 0.593 5.063 4.470 0.000 0.000 0.275 77 S C -0.772 173.735 174.600 -0.156 0.000 1.161 77 S CA -0.655 57.468 58.200 -0.129 0.000 0.969 77 S CB 1.642 64.784 63.200 -0.096 0.000 1.059 77 S HN 0.943 nan 8.310 nan 0.000 0.482 78 V N 1.516 121.358 119.914 -0.119 0.000 2.498 78 V HA 0.568 4.689 4.120 0.000 0.000 0.279 78 V C -0.130 175.928 176.094 -0.059 0.000 1.048 78 V CA -0.371 61.867 62.300 -0.103 0.000 0.967 78 V CB 0.501 32.287 31.823 -0.062 0.000 0.988 78 V HN 0.968 nan 8.190 nan 0.000 0.473 79 Q N 3.112 122.885 119.800 -0.045 0.000 2.204 79 Q HA 0.655 4.995 4.340 0.000 0.000 0.254 79 Q C 1.383 177.398 176.000 0.025 0.000 0.981 79 Q CA -0.375 55.423 55.803 -0.008 0.000 0.897 79 Q CB 2.052 30.790 28.738 -0.001 0.000 1.273 79 Q HN 0.911 nan 8.270 nan 0.000 0.464 80 A N 1.333 124.171 122.820 0.029 0.000 1.892 80 A HA -0.238 4.083 4.320 0.000 0.000 0.218 80 A C 1.661 179.283 177.584 0.063 0.000 1.188 80 A CA 2.078 54.139 52.037 0.040 0.000 0.631 80 A CB -0.650 18.369 19.000 0.031 0.000 0.822 80 A HN 0.878 nan 8.150 nan 0.000 0.447 81 E N -0.126 120.117 120.200 0.072 0.000 2.510 81 E HA -0.186 4.164 4.350 0.000 0.000 0.202 81 E C -0.139 176.547 176.600 0.144 0.000 1.072 81 E CA 1.192 57.648 56.400 0.093 0.000 0.883 81 E CB -0.393 29.361 29.700 0.090 0.000 0.818 81 E HN 0.563 nan 8.360 nan 0.000 0.548 82 D N 0.996 121.501 120.400 0.174 0.000 2.339 82 D HA -0.045 4.595 4.640 0.000 0.000 0.217 82 D C 0.361 176.820 176.300 0.266 0.000 1.050 82 D CA 0.169 54.347 54.000 0.296 0.000 0.856 82 D CB 0.018 40.996 40.800 0.296 0.000 0.922 82 D HN 0.295 nan 8.370 nan 0.000 0.518 83 Q N 0.862 120.752 119.800 0.150 0.000 2.262 83 Q HA 0.345 4.685 4.340 0.000 0.000 0.272 83 Q C -0.520 175.511 176.000 0.053 0.000 1.076 83 Q CA 0.027 55.895 55.803 0.109 0.000 0.905 83 Q CB 0.435 29.214 28.738 0.068 0.000 1.182 83 Q HN 0.159 nan 8.270 nan 0.000 0.390 84 A N 4.358 127.178 122.820 -0.001 0.000 2.462 84 A HA 0.340 4.660 4.320 0.000 0.000 0.299 84 A C -1.836 175.594 177.584 -0.257 0.000 1.047 84 A CA -0.824 51.124 52.037 -0.149 0.000 0.581 84 A CB 0.748 19.602 19.000 -0.243 0.000 1.466 84 A HN 0.700 nan 8.150 nan 0.000 0.616 85 D N -0.007 120.204 120.400 -0.316 0.000 2.256 85 D HA 0.621 5.261 4.640 0.000 0.000 0.246 85 D C -1.709 174.327 176.300 -0.440 0.000 1.042 85 D CA 0.520 54.358 54.000 -0.271 0.000 0.841 85 D CB 1.253 42.028 40.800 -0.041 0.000 1.223 85 D HN 0.359 nan 8.370 nan 0.000 0.470 86 Y N 1.069 121.340 120.300 -0.050 0.000 2.331 86 Y HA 0.400 4.950 4.550 0.000 0.000 0.334 86 Y C -0.354 175.562 175.900 0.027 0.000 0.960 86 Y CA -0.839 57.347 58.100 0.143 0.000 1.130 86 Y CB 1.035 39.613 38.460 0.198 0.000 1.164 86 Y HN 0.168 nan 8.280 nan 0.000 0.458 87 F N 2.001 122.229 119.950 0.464 0.000 2.523 87 F HA 0.717 5.244 4.527 0.000 0.000 0.329 87 F C 0.035 176.023 175.800 0.313 0.000 1.061 87 F CA -1.348 56.869 58.000 0.360 0.000 0.967 87 F CB 1.428 40.612 39.000 0.307 0.000 1.218 87 F HN 0.530 nan 8.300 nan 0.000 0.480 88 c N 0.996 119.710 118.600 0.190 0.000 2.563 88 c HA 0.820 5.391 4.570 0.000 0.000 0.314 88 c C -0.926 173.104 174.090 -0.100 0.000 1.199 88 c CA -0.598 55.542 56.329 -0.316 0.000 1.564 88 c CB 1.185 43.069 42.510 -1.043 0.000 2.173 88 c HN 0.916 nan 8.230 nan 0.000 0.485 89 Q N 1.790 121.499 119.800 -0.152 0.000 2.397 89 Q HA 0.583 4.923 4.340 0.000 0.000 0.275 89 Q C -1.237 174.587 176.000 -0.295 0.000 1.090 89 Q CA -0.173 55.431 55.803 -0.332 0.000 0.809 89 Q CB 2.275 30.646 28.738 -0.611 0.000 1.362 89 Q HN 0.927 nan 8.270 nan 0.000 0.431 90 Q N 1.771 121.360 119.800 -0.351 0.000 2.230 90 Q HA 0.345 4.685 4.340 0.000 0.000 0.253 90 Q C -0.502 175.296 176.000 -0.336 0.000 0.919 90 Q CA -0.268 55.406 55.803 -0.215 0.000 0.908 90 Q CB 1.326 29.988 28.738 -0.127 0.000 1.245 90 Q HN 0.625 nan 8.270 nan 0.000 0.437 91 H N 1.333 120.421 119.070 0.029 0.000 2.581 91 H HA 0.078 4.634 4.556 0.000 0.000 0.275 91 H C -0.229 175.141 175.328 0.069 0.000 1.126 91 H CA -0.074 56.019 56.048 0.074 0.000 1.097 91 H CB 0.546 30.398 29.762 0.150 0.000 1.626 91 H HN 0.814 nan 8.280 nan 0.000 0.565 92 Y N 1.596 121.890 120.300 -0.011 0.000 2.114 92 Y HA -0.010 4.540 4.550 0.000 0.000 0.284 92 Y C 0.874 176.688 175.900 -0.143 0.000 1.119 92 Y CA 1.234 59.260 58.100 -0.124 0.000 1.108 92 Y CB 0.451 38.890 38.460 -0.035 0.000 0.995 92 Y HN -0.069 nan 8.280 nan 0.000 0.491 93 R N -0.437 120.056 120.500 -0.011 0.000 2.854 93 R HA 0.611 4.951 4.340 0.000 0.000 0.271 93 R C -0.888 175.367 176.300 -0.075 0.000 0.996 93 R CA -0.574 55.479 56.100 -0.078 0.000 0.961 93 R CB 1.299 31.607 30.300 0.013 0.000 1.182 93 R HN 0.177 nan 8.270 nan 0.000 0.479 94 A N 3.083 125.857 122.820 -0.076 0.000 2.331 94 A HA 0.528 4.848 4.320 0.000 0.000 0.283 94 A C -1.791 175.768 177.584 -0.042 0.000 1.142 94 A CA -1.097 50.901 52.037 -0.065 0.000 0.812 94 A CB -0.124 18.842 19.000 -0.057 0.000 1.074 94 A HN 0.436 nan 8.150 nan 0.000 0.497 95 P HA 0.321 nan 4.420 nan 0.000 0.282 95 P C -0.864 176.381 177.300 -0.092 0.000 1.249 95 P CA -0.540 62.530 63.100 -0.051 0.000 0.806 95 P CB 0.807 32.493 31.700 -0.022 0.000 0.984 96 R N 1.089 121.496 120.500 -0.156 0.000 3.247 96 R HA 0.161 4.501 4.340 0.000 0.000 0.212 96 R C 0.818 176.900 176.300 -0.363 0.000 1.604 96 R CA -0.111 55.800 56.100 -0.315 0.000 1.279 96 R CB -0.794 29.227 30.300 -0.465 0.000 1.277 96 R HN 0.557 nan 8.270 nan 0.000 0.669 97 T N -1.038 113.387 114.554 -0.216 0.000 2.900 97 T HA 0.172 4.522 4.350 0.000 0.000 0.307 97 T C 0.156 174.726 174.700 -0.217 0.000 1.065 97 T CA -0.203 61.841 62.100 -0.094 0.000 1.105 97 T CB 0.521 69.379 68.868 -0.016 0.000 0.979 97 T HN 0.132 nan 8.240 nan 0.000 0.544 98 F N 0.019 119.933 119.950 -0.061 0.000 2.497 98 F HA 0.685 5.212 4.527 0.000 0.000 0.331 98 F C 1.153 176.971 175.800 0.030 0.000 1.060 98 F CA -0.813 57.174 58.000 -0.022 0.000 0.989 98 F CB 1.135 40.118 39.000 -0.027 0.000 1.245 98 F HN 0.967 nan 8.300 nan 0.000 0.486 99 G N -0.477 108.494 108.800 0.284 0.000 2.502 99 G HA2 0.420 4.380 3.960 0.000 0.000 0.305 99 G HA3 0.420 4.380 3.960 0.000 0.000 0.305 99 G C 0.874 175.941 174.900 0.278 0.000 1.190 99 G CA -0.342 44.876 45.100 0.196 0.000 0.933 99 G HN 0.907 nan 8.290 nan 0.000 0.503 100 G N -1.168 107.736 108.800 0.173 0.000 2.509 100 G HA2 0.432 4.392 3.960 0.000 0.000 0.218 100 G HA3 0.432 4.392 3.960 0.000 0.000 0.218 100 G C 1.042 176.000 174.900 0.096 0.000 1.124 100 G CA 1.045 46.238 45.100 0.156 0.000 0.776 100 G HN 2.012 nan 8.290 nan 0.000 0.547 101 G N -2.233 106.538 108.800 -0.048 0.000 2.663 101 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 101 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 101 G C -0.621 174.138 174.900 -0.234 0.000 1.246 101 G CA -0.343 44.448 45.100 -0.514 0.000 0.795 101 G HN 0.669 nan 8.290 nan 0.000 0.627 102 T N 1.169 115.589 114.554 -0.223 0.000 2.881 102 T HA 0.506 4.857 4.350 0.000 0.000 0.291 102 T C 0.042 174.732 174.700 -0.016 0.000 0.990 102 T CA -0.621 61.464 62.100 -0.024 0.000 0.976 102 T CB 1.653 70.587 68.868 0.111 0.000 0.970 102 T HN 0.691 nan 8.240 nan 0.000 0.438 103 K N 3.563 123.961 120.400 -0.002 0.000 2.263 103 K HA 0.418 4.738 4.320 0.000 0.000 0.282 103 K C -0.592 176.052 176.600 0.074 0.000 1.089 103 K CA -0.734 55.561 56.287 0.015 0.000 0.907 103 K CB 0.249 32.753 32.500 0.006 0.000 1.148 103 K HN 0.360 nan 8.250 nan 0.000 0.470 104 L N 4.458 125.762 121.223 0.135 0.000 2.260 104 L HA 0.294 4.634 4.340 0.000 0.000 0.289 104 L C -0.998 175.941 176.870 0.115 0.000 1.057 104 L CA 0.428 55.373 54.840 0.175 0.000 0.811 104 L CB 0.877 43.158 42.059 0.371 0.000 1.184 104 L HN 0.593 nan 8.230 nan 0.000 0.429 105 E N 6.484 126.730 120.200 0.078 0.000 2.199 105 E HA 0.448 4.798 4.350 0.000 0.000 0.265 105 E C -1.058 175.571 176.600 0.048 0.000 0.882 105 E CA -0.594 55.840 56.400 0.056 0.000 0.759 105 E CB 2.161 31.884 29.700 0.039 0.000 1.148 105 E HN 0.694 nan 8.360 nan 0.000 0.412 106 I N -0.208 120.390 120.570 0.047 0.000 2.441 106 I HA 0.494 4.664 4.170 0.000 0.000 0.295 106 I C -0.122 176.011 176.117 0.026 0.000 0.994 106 I CA -1.026 60.294 61.300 0.035 0.000 1.144 106 I CB 1.417 39.439 38.000 0.038 0.000 1.314 106 I HN 0.197 nan 8.210 nan 0.000 0.445 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.296 56.287 0.014 0.000 0.838 107 K CB 0.000 32.506 32.500 0.011 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543