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 3i8i_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIIcGcGN VIETYSTKPE IYVEVcSKcH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.389 176.300 0.148 0.000 0.000 1 M CA 0.000 55.398 55.300 0.164 0.000 0.000 1 M CB 0.000 32.711 32.600 0.184 0.000 0.000 2 K N 2.400 122.859 120.400 0.098 0.000 2.448 2 K HA 0.172 4.492 4.320 -0.000 0.000 0.278 2 K C -0.259 176.382 176.600 0.069 0.000 1.009 2 K CA 0.416 56.728 56.287 0.042 0.000 0.995 2 K CB 0.663 33.152 32.500 -0.019 0.000 0.917 2 K HN 0.567 nan 8.250 nan 0.000 0.481 3 E N 2.613 122.845 120.200 0.053 0.000 2.404 3 E HA 0.396 4.746 4.350 -0.000 0.000 0.261 3 E C 0.089 176.708 176.600 0.032 0.000 1.074 3 E CA 1.039 57.473 56.400 0.058 0.000 0.917 3 E CB 0.322 30.045 29.700 0.037 0.000 0.965 3 E HN 0.792 nan 8.360 nan 0.000 0.433 4 G N 2.876 111.703 108.800 0.045 0.000 2.846 4 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.660 4 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.660 4 G C 0.525 175.423 174.900 -0.002 0.000 1.464 4 G CA -0.560 44.553 45.100 0.023 0.000 0.891 4 G HN 1.099 nan 8.290 nan 0.000 0.552 5 I N -1.898 118.663 120.570 -0.014 0.000 4.327 5 I HA -0.238 3.932 4.170 -0.000 0.000 0.074 5 I C 0.894 176.998 176.117 -0.021 0.000 0.569 5 I CA 2.207 63.470 61.300 -0.061 0.000 1.123 5 I CB -2.033 35.866 38.000 -0.168 0.000 1.000 5 I HN 0.899 nan 8.210 nan 0.000 0.171 6 H N 4.491 123.564 119.070 0.004 0.000 2.722 6 H HA 0.340 4.896 4.556 -0.000 0.000 0.328 6 H C -1.634 173.699 175.328 0.008 0.000 1.067 6 H CA -1.298 54.754 56.048 0.005 0.000 1.447 6 H CB 0.531 30.296 29.762 0.004 0.000 1.469 6 H HN 0.239 nan 8.280 nan 0.000 0.544 7 P HA 0.076 nan 4.420 nan 0.000 0.280 7 P C 0.861 178.182 177.300 0.035 0.000 1.386 7 P CA -0.580 62.568 63.100 0.079 0.000 0.899 7 P CB 1.118 32.860 31.700 0.069 0.000 1.098 8 K N 4.935 125.353 120.400 0.031 0.000 2.127 8 K HA -0.248 4.072 4.320 -0.000 0.000 0.222 8 K C 0.736 177.332 176.600 -0.008 0.000 1.034 8 K CA 1.822 58.114 56.287 0.009 0.000 0.955 8 K CB -1.269 31.242 32.500 0.019 0.000 0.786 8 K HN 0.612 nan 8.250 nan 0.000 0.465 9 L N -1.238 119.991 121.223 0.010 0.000 2.785 9 L HA -0.172 4.168 4.340 -0.000 0.000 0.590 9 L C -1.305 175.595 176.870 0.051 0.000 1.000 9 L CA 0.368 55.221 54.840 0.023 0.000 1.306 9 L CB -0.396 41.658 42.059 -0.009 0.000 1.738 9 L HN 0.100 nan 8.230 nan 0.000 0.846 10 V N 7.711 127.669 119.914 0.073 0.000 2.876 10 V HA 0.765 4.885 4.120 -0.000 0.000 0.312 10 V C -1.936 174.220 176.094 0.104 0.000 1.085 10 V CA -1.398 60.961 62.300 0.098 0.000 0.945 10 V CB 2.557 34.411 31.823 0.052 0.000 1.017 10 V HN 0.679 nan 8.190 nan 0.000 0.428 11 P HA 0.234 nan 4.420 nan 0.000 0.263 11 P C -0.720 176.497 177.300 -0.139 0.000 1.175 11 P CA 0.444 63.448 63.100 -0.160 0.000 0.761 11 P CB 0.858 32.433 31.700 -0.209 0.000 0.794 12 A N 3.760 126.466 122.820 -0.190 0.000 2.524 12 A HA 0.723 5.043 4.320 -0.000 0.000 0.286 12 A C 0.061 177.569 177.584 -0.125 0.000 1.203 12 A CA -0.784 51.186 52.037 -0.113 0.000 0.736 12 A CB 1.416 20.379 19.000 -0.060 0.000 1.322 12 A HN 0.389 nan 8.150 nan 0.000 0.424 13 R N -0.821 119.630 120.500 -0.083 0.000 2.603 13 R HA 0.804 5.144 4.340 -0.000 0.000 0.225 13 R C -0.840 175.419 176.300 -0.068 0.000 1.300 13 R CA -0.543 55.509 56.100 -0.079 0.000 1.075 13 R CB 0.779 31.042 30.300 -0.063 0.000 1.663 13 R HN 0.957 nan 8.270 nan 0.000 0.546 14 I N 0.985 121.513 120.570 -0.071 0.000 2.725 14 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 14 I C -1.769 174.284 176.117 -0.106 0.000 1.654 14 I CA -0.474 60.787 61.300 -0.066 0.000 1.151 14 I CB 0.733 38.705 38.000 -0.047 0.000 1.603 14 I HN 0.437 nan 8.210 nan 0.000 0.441 15 I N 6.718 127.185 120.570 -0.171 0.000 2.406 15 I HA 0.658 4.828 4.170 -0.000 0.000 0.290 15 I C 0.144 176.069 176.117 -0.320 0.000 0.999 15 I CA -0.369 60.771 61.300 -0.267 0.000 1.124 15 I CB 0.587 38.359 38.000 -0.380 0.000 1.289 15 I HN 0.728 nan 8.210 nan 0.000 0.441 16 c N 3.449 121.937 118.600 -0.187 0.000 2.924 16 c HA 0.828 5.398 4.570 -0.000 0.000 0.399 16 c C 1.743 175.782 174.090 -0.085 0.000 1.795 16 c CA 0.226 56.497 56.329 -0.097 0.000 1.685 16 c CB 1.163 43.652 42.510 -0.035 0.000 2.218 16 c HN 0.982 nan 8.230 nan 0.000 0.474 17 G N -0.233 108.560 108.800 -0.011 0.000 2.990 17 G HA2 0.173 4.133 3.960 -0.000 0.000 0.206 17 G HA3 0.173 4.133 3.960 -0.000 0.000 0.206 17 G C 0.692 175.591 174.900 -0.002 0.000 1.169 17 G CA 0.748 45.853 45.100 0.009 0.000 0.819 17 G HN 0.850 nan 8.290 nan 0.000 0.517 18 c N -0.880 117.702 118.600 -0.030 0.000 2.939 18 c HA 0.635 5.205 4.570 -0.000 0.000 0.149 18 c C 2.392 176.450 174.090 -0.054 0.000 2.889 18 c CA 0.994 57.298 56.329 -0.041 0.000 1.771 18 c CB 0.243 42.716 42.510 -0.061 0.000 2.125 18 c HN 0.419 nan 8.230 nan 0.000 0.219 19 G N -1.177 107.581 108.800 -0.071 0.000 2.652 19 G HA2 0.307 4.267 3.960 -0.000 0.000 0.187 19 G HA3 0.307 4.267 3.960 -0.000 0.000 0.187 19 G C -0.475 174.373 174.900 -0.086 0.000 1.219 19 G CA 0.269 45.327 45.100 -0.071 0.000 0.667 19 G HN 0.581 nan 8.290 nan 0.000 0.781 20 N N -1.196 117.455 118.700 -0.081 0.000 3.127 20 N HA 0.454 5.194 4.740 -0.000 0.000 0.239 20 N C -1.672 173.793 175.510 -0.075 0.000 1.407 20 N CA -0.232 52.768 53.050 -0.083 0.000 0.891 20 N CB 2.405 40.846 38.487 -0.077 0.000 1.447 20 N HN 0.080 nan 8.380 nan 0.000 0.507 21 V N 2.118 121.988 119.914 -0.073 0.000 2.564 21 V HA 0.266 4.386 4.120 -0.000 0.000 0.259 21 V C 1.625 177.672 176.094 -0.079 0.000 0.936 21 V CA -0.381 61.880 62.300 -0.065 0.000 0.867 21 V CB 0.385 32.179 31.823 -0.049 0.000 1.076 21 V HN 0.688 nan 8.190 nan 0.000 0.476 22 I N 0.305 120.820 120.570 -0.091 0.000 2.185 22 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 22 I C 2.470 178.466 176.117 -0.201 0.000 1.088 22 I CA 1.500 62.721 61.300 -0.133 0.000 1.347 22 I CB -0.059 37.871 38.000 -0.118 0.000 1.041 22 I HN 0.538 nan 8.210 nan 0.000 0.415 23 E N 0.894 121.012 120.200 -0.136 0.000 2.241 23 E HA -0.350 4.000 4.350 -0.000 0.000 0.244 23 E C 1.616 178.083 176.600 -0.222 0.000 1.070 23 E CA 2.588 58.926 56.400 -0.104 0.000 0.998 23 E CB -1.325 28.382 29.700 0.011 0.000 0.879 23 E HN 0.752 nan 8.360 nan 0.000 0.501 24 T N -2.595 111.899 114.554 -0.101 0.000 13.493 24 T HA -0.480 3.870 4.350 -0.000 0.000 0.418 24 T C 0.707 175.425 174.700 0.029 0.000 1.442 24 T CA 2.235 64.289 62.100 -0.076 0.000 2.346 24 T CB -1.521 67.261 68.868 -0.144 0.000 2.786 24 T HN 0.463 nan 8.240 nan 0.000 0.537 25 Y N 2.119 122.414 120.300 -0.008 0.000 3.057 25 Y HA 0.028 4.578 4.550 -0.000 0.000 0.192 25 Y C 0.860 176.753 175.900 -0.011 0.000 1.448 25 Y CA 0.697 58.790 58.100 -0.012 0.000 1.065 25 Y CB -2.154 36.298 38.460 -0.014 0.000 1.369 25 Y HN 1.352 nan 8.280 nan 0.000 0.460 26 S N -1.675 114.085 115.700 0.099 0.000 2.549 26 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 26 S C 0.061 174.686 174.600 0.043 0.000 1.109 26 S CA -0.493 57.745 58.200 0.063 0.000 0.905 26 S CB 2.128 65.354 63.200 0.043 0.000 1.081 26 S HN 0.628 nan 8.310 nan 0.000 0.477 27 T N -0.549 114.027 114.554 0.036 0.000 2.946 27 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 27 T C -0.017 174.698 174.700 0.024 0.000 1.063 27 T CA 0.001 62.118 62.100 0.029 0.000 1.139 27 T CB -0.165 68.720 68.868 0.028 0.000 0.994 27 T HN 1.260 nan 8.240 nan 0.000 0.547 28 K N 1.945 122.357 120.400 0.020 0.000 6.320 28 K HA -0.100 4.220 4.320 -0.000 0.000 0.744 28 K C -2.832 173.776 176.600 0.013 0.000 1.766 28 K CA -0.173 56.124 56.287 0.016 0.000 1.669 28 K CB -0.406 32.104 32.500 0.018 0.000 2.014 28 K HN 0.647 nan 8.250 nan 0.000 0.322 29 P HA 0.166 nan 4.420 nan 0.000 0.278 29 P C -0.397 176.902 177.300 -0.002 0.000 1.266 29 P CA 0.319 63.416 63.100 -0.004 0.000 0.807 29 P CB 0.732 32.427 31.700 -0.009 0.000 1.094 30 E N -1.731 118.459 120.200 -0.016 0.000 3.991 30 E HA -0.233 4.117 4.350 -0.000 0.000 0.331 30 E C 0.248 176.853 176.600 0.007 0.000 0.628 30 E CA 0.555 56.948 56.400 -0.013 0.000 1.192 30 E CB -1.794 27.904 29.700 -0.004 0.000 1.683 30 E HN 0.465 nan 8.360 nan 0.000 0.416 31 I N 1.030 121.615 120.570 0.025 0.000 2.907 31 I HA -0.313 3.857 4.170 -0.000 0.000 0.201 31 I C 0.505 176.684 176.117 0.103 0.000 0.920 31 I CA 1.418 62.752 61.300 0.057 0.000 2.606 31 I CB -0.186 37.838 38.000 0.040 0.000 0.713 31 I HN 0.190 nan 8.210 nan 0.000 0.360 32 Y N 6.881 127.172 120.300 -0.015 0.000 2.335 32 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 32 Y C -0.432 175.459 175.900 -0.016 0.000 0.987 32 Y CA -1.086 57.005 58.100 -0.015 0.000 1.140 32 Y CB 1.319 39.771 38.460 -0.013 0.000 1.173 32 Y HN 0.273 nan 8.280 nan 0.000 0.486 33 V N 7.964 128.176 119.914 0.496 0.000 2.398 33 V HA 0.048 4.168 4.120 -0.000 0.000 0.286 33 V C 0.825 177.167 176.094 0.413 0.000 1.026 33 V CA -0.362 62.120 62.300 0.304 0.000 0.868 33 V CB 1.441 33.331 31.823 0.112 0.000 0.982 33 V HN 1.007 nan 8.190 nan 0.000 0.443 34 E N 5.293 125.645 120.200 0.253 0.000 2.082 34 E HA -0.207 4.143 4.350 -0.000 0.000 0.215 34 E C 0.060 176.778 176.600 0.196 0.000 1.048 34 E CA 1.774 58.306 56.400 0.220 0.000 0.869 34 E CB -0.063 29.663 29.700 0.044 0.000 0.773 34 E HN 0.391 nan 8.360 nan 0.000 0.466 35 V N 0.915 120.879 119.914 0.083 0.000 2.739 35 V HA 0.091 4.211 4.120 -0.000 0.000 0.293 35 V C -0.626 175.463 176.094 -0.008 0.000 1.199 35 V CA -0.912 61.410 62.300 0.037 0.000 0.931 35 V CB 1.510 33.348 31.823 0.025 0.000 1.052 35 V HN 0.477 nan 8.190 nan 0.000 0.441 36 c N 2.369 120.969 118.600 0.001 0.000 2.566 36 c HA 0.295 4.865 4.570 -0.000 0.000 0.393 36 c C 2.072 176.164 174.090 0.003 0.000 1.309 36 c CA -0.277 56.050 56.329 -0.005 0.000 1.801 36 c CB -0.332 42.182 42.510 0.007 0.000 2.493 36 c HN 0.927 nan 8.230 nan 0.000 0.575 37 S N 1.201 116.872 115.700 -0.048 0.000 2.447 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 37 S C 1.999 176.745 174.600 0.244 0.000 1.006 37 S CA 1.153 59.356 58.200 0.006 0.000 0.957 37 S CB -0.131 62.879 63.200 -0.318 0.000 0.773 37 S HN 0.725 nan 8.310 nan 0.000 0.507 38 K N 1.526 122.020 120.400 0.156 0.000 2.005 38 K HA 0.021 4.341 4.320 -0.000 0.000 0.209 38 K C 1.747 178.428 176.600 0.135 0.000 1.033 38 K CA 0.634 57.020 56.287 0.165 0.000 1.012 38 K CB -1.433 31.127 32.500 0.101 0.000 1.106 38 K HN 0.477 nan 8.250 nan 0.000 0.452 39 c N 0.656 119.277 118.600 0.035 0.000 3.610 39 c HA -0.231 4.339 4.570 -0.000 0.000 0.277 39 c C 0.796 174.870 174.090 -0.027 0.000 1.527 39 c CA 1.415 57.704 56.329 -0.067 0.000 2.005 39 c CB -2.889 39.590 42.510 -0.051 0.000 1.253 39 c HN 0.826 nan 8.230 nan 0.000 0.651 40 H N -3.134 115.973 119.070 0.061 0.000 4.612 40 H HA -0.142 4.414 4.556 -0.000 0.000 0.096 40 H C -1.897 173.485 175.328 0.089 0.000 0.603 40 H CA 0.809 56.889 56.048 0.054 0.000 1.135 40 H CB -2.461 27.314 29.762 0.022 0.000 0.484 40 H HN 0.440 nan 8.280 nan 0.000 0.715 41 P HA 0.039 nan 4.420 nan 0.000 0.264 41 P C -0.190 177.339 177.300 0.381 0.000 1.193 41 P CA 0.907 64.139 63.100 0.220 0.000 0.763 41 P CB 0.046 31.846 31.700 0.167 0.000 0.810 42 F N 4.218 124.180 119.950 0.021 0.000 2.095 42 F HA -0.336 4.191 4.527 -0.000 0.000 0.467 42 F C 0.697 176.558 175.800 0.102 0.000 1.231 42 F CA 0.520 58.530 58.000 0.017 0.000 1.498 42 F CB -1.503 37.575 39.000 0.131 0.000 2.433 42 F HN 0.685 nan 8.300 nan 0.000 0.721 43 Y N 0.750 120.575 120.300 -0.791 0.000 2.946 43 Y HA -0.422 4.128 4.550 -0.000 0.000 0.494 43 Y C 1.052 176.786 175.900 -0.276 0.000 1.020 43 Y CA 2.386 60.065 58.100 -0.701 0.000 3.002 43 Y CB -1.483 36.343 38.460 -1.058 0.000 0.794 43 Y HN 1.017 nan 8.280 nan 0.000 0.553 44 T N 1.611 116.061 114.554 -0.174 0.000 2.761 44 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 44 T C 0.488 175.058 174.700 -0.217 0.000 0.934 44 T CA 0.586 62.566 62.100 -0.200 0.000 1.091 44 T CB 0.809 69.697 68.868 0.033 0.000 0.896 44 T HN 1.181 nan 8.240 nan 0.000 0.515 45 G N 3.392 112.024 108.800 -0.279 0.000 2.385 45 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.294 45 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.294 45 G C 0.018 174.781 174.900 -0.227 0.000 1.070 45 G CA -0.370 44.588 45.100 -0.237 0.000 1.172 45 G HN 0.830 nan 8.290 nan 0.000 0.516 46 Q N 0.296 119.936 119.800 -0.266 0.000 2.814 46 Q HA 0.026 4.366 4.340 -0.000 0.000 0.310 46 Q C 1.772 177.639 176.000 -0.222 0.000 1.277 46 Q CA 1.175 56.825 55.803 -0.254 0.000 1.082 46 Q CB -0.017 28.590 28.738 -0.218 0.000 1.242 46 Q HN 0.775 nan 8.270 nan 0.000 0.464 47 Q N 2.697 122.330 119.800 -0.279 0.000 2.061 47 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 47 Q C -0.164 175.677 176.000 -0.264 0.000 0.984 47 Q CA 1.002 56.632 55.803 -0.289 0.000 0.846 47 Q CB 0.260 28.737 28.738 -0.436 0.000 0.902 47 Q HN 0.573 nan 8.270 nan 0.000 0.421 48 R N 0.439 120.735 120.500 -0.340 0.000 3.055 48 R HA -0.129 4.211 4.340 -0.000 0.000 0.265 48 R C -1.455 174.846 176.300 0.002 0.000 0.947 48 R CA 0.339 56.354 56.100 -0.143 0.000 0.652 48 R CB -2.153 28.107 30.300 -0.067 0.000 1.367 48 R HN 0.166 nan 8.270 nan 0.000 0.441 49 F N -1.345 118.624 119.950 0.032 0.000 2.404 49 F HA 0.544 5.071 4.527 0.000 0.000 0.358 49 F C 1.461 177.281 175.800 0.034 0.000 1.120 49 F CA -1.731 56.289 58.000 0.035 0.000 1.144 49 F CB 0.836 39.864 39.000 0.046 0.000 1.133 49 F HN -0.020 nan 8.300 nan 0.000 0.495 50 V N 0.670 120.724 119.914 0.234 0.000 0.343 50 V HA -0.282 3.838 4.120 -0.000 0.000 0.092 50 V C 0.645 176.799 176.094 0.101 0.000 2.858 50 V CA 0.617 62.995 62.300 0.131 0.000 3.875 50 V CB -1.819 30.071 31.823 0.112 0.000 1.116 50 V HN 1.060 nan 8.190 nan 0.000 1.177 51 D N 1.591 122.054 120.400 0.106 0.000 2.805 51 D HA -0.205 4.435 4.640 -0.000 0.000 0.221 51 D C 0.241 176.575 176.300 0.056 0.000 1.197 51 D CA 1.480 55.520 54.000 0.068 0.000 0.606 51 D CB -1.675 39.156 40.800 0.052 0.000 1.024 51 D HN 0.900 nan 8.370 nan 0.000 0.408 52 T N -0.508 114.082 114.554 0.060 0.000 2.848 52 T HA 0.082 4.432 4.350 -0.000 0.000 0.340 52 T C 0.304 175.030 174.700 0.043 0.000 1.091 52 T CA 0.537 62.668 62.100 0.051 0.000 1.123 52 T CB 0.451 69.348 68.868 0.049 0.000 1.042 52 T HN 0.380 nan 8.240 nan 0.000 0.544 53 E N 1.923 122.151 120.200 0.046 0.000 2.345 53 E HA 0.101 4.451 4.350 -0.000 0.000 0.271 53 E C 0.711 177.348 176.600 0.063 0.000 1.095 53 E CA 0.306 56.733 56.400 0.044 0.000 0.618 53 E CB -0.557 29.166 29.700 0.039 0.000 1.128 53 E HN 0.853 nan 8.360 nan 0.000 0.420 54 G N 1.503 110.346 108.800 0.072 0.000 2.422 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 54 G C 1.147 176.158 174.900 0.184 0.000 1.146 54 G CA 1.181 46.346 45.100 0.108 0.000 0.769 54 G HN 0.385 nan 8.290 nan 0.000 0.547 55 R N -0.059 120.524 120.500 0.138 0.000 2.960 55 R HA 0.192 4.532 4.340 -0.000 0.000 0.130 55 R C 1.694 178.088 176.300 0.157 0.000 0.608 55 R CA 0.423 56.576 56.100 0.088 0.000 1.615 55 R CB -1.031 29.176 30.300 -0.154 0.000 0.510 55 R HN 0.003 nan 8.270 nan 0.000 0.587 56 V N 0.740 120.646 119.914 -0.013 0.000 2.408 56 V HA -0.444 3.676 4.120 -0.000 0.000 0.236 56 V C 2.344 178.544 176.094 0.176 0.000 1.064 56 V CA 2.658 65.008 62.300 0.084 0.000 1.095 56 V CB -1.026 30.804 31.823 0.013 0.000 0.921 56 V HN 0.814 nan 8.190 nan 0.000 0.474 57 E N 0.223 120.498 120.200 0.126 0.000 2.223 57 E HA -0.331 4.019 4.350 -0.000 0.000 0.249 57 E C 2.076 178.763 176.600 0.145 0.000 1.008 57 E CA 2.710 59.179 56.400 0.115 0.000 0.975 57 E CB -0.765 28.992 29.700 0.094 0.000 0.901 57 E HN 0.909 nan 8.360 nan 0.000 0.537 58 R N -0.169 120.420 120.500 0.148 0.000 2.240 58 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 58 R C 2.388 178.791 176.300 0.172 0.000 1.011 58 R CA 0.717 56.900 56.100 0.139 0.000 1.007 58 R CB -0.566 29.785 30.300 0.085 0.000 0.911 58 R HN 0.055 nan 8.270 nan 0.000 0.468 59 F N 1.668 121.647 119.950 0.050 0.000 2.408 59 F HA -0.084 4.443 4.527 0.000 0.000 0.300 59 F C 1.815 177.655 175.800 0.066 0.000 1.090 59 F CA 1.329 59.329 58.000 0.000 0.000 1.427 59 F CB 0.272 39.264 39.000 -0.013 0.000 1.070 59 F HN 0.057 nan 8.300 nan 0.000 0.549 60 Q N -1.157 118.851 119.800 0.348 0.000 2.642 60 Q HA 0.187 4.527 4.340 -0.000 0.000 0.202 60 Q C 1.869 178.052 176.000 0.304 0.000 0.845 60 Q CA 0.529 56.532 55.803 0.333 0.000 0.873 60 Q CB -0.259 28.602 28.738 0.205 0.000 1.190 60 Q HN 0.114 nan 8.270 nan 0.000 0.642 61 R N 0.466 121.075 120.500 0.181 0.000 2.404 61 R HA 0.149 4.489 4.340 -0.000 0.000 0.237 61 R C 1.665 178.013 176.300 0.081 0.000 0.907 61 R CA 0.292 56.449 56.100 0.096 0.000 1.063 61 R CB 0.208 30.542 30.300 0.057 0.000 1.134 61 R HN 0.021 nan 8.270 nan 0.000 0.529 62 R N -0.442 120.130 120.500 0.120 0.000 2.299 62 R HA -0.032 4.308 4.340 -0.000 0.000 0.197 62 R C 1.159 177.536 176.300 0.128 0.000 0.971 62 R CA 1.064 57.221 56.100 0.095 0.000 1.030 62 R CB -0.294 30.060 30.300 0.089 0.000 0.932 62 R HN 0.306 nan 8.270 nan 0.000 0.477 63 Y N -1.460 118.854 120.300 0.023 0.000 2.500 63 Y HA 0.408 4.958 4.550 -0.000 0.000 0.284 63 Y C 1.819 177.738 175.900 0.033 0.000 1.118 63 Y CA 0.713 58.820 58.100 0.011 0.000 1.241 63 Y CB -0.402 38.050 38.460 -0.014 0.000 1.171 63 Y HN 0.014 nan 8.280 nan 0.000 0.540 64 G N 0.353 109.012 108.800 -0.236 0.000 2.471 64 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 64 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 64 G C 1.355 176.149 174.900 -0.177 0.000 1.125 64 G CA 1.035 45.951 45.100 -0.307 0.000 0.775 64 G HN 0.491 nan 8.290 nan 0.000 0.548 65 D N 0.496 120.848 120.400 -0.080 0.000 2.216 65 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 65 D C 1.034 177.345 176.300 0.019 0.000 0.960 65 D CA 0.151 54.137 54.000 -0.024 0.000 0.861 65 D CB -0.109 40.698 40.800 0.012 0.000 0.985 65 D HN 0.094 nan 8.370 nan 0.000 0.493 66 S N 1.768 117.487 115.700 0.031 0.000 3.638 66 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 66 S C -0.118 174.579 174.600 0.160 0.000 1.069 66 S CA 0.007 58.272 58.200 0.109 0.000 1.170 66 S CB -1.281 62.001 63.200 0.138 0.000 1.603 66 S HN 0.289 nan 8.310 nan 0.000 0.518 67 Y N -0.138 120.124 120.300 -0.064 0.000 2.904 67 Y HA -0.353 4.197 4.550 -0.000 0.000 0.466 67 Y C 0.795 176.633 175.900 -0.103 0.000 1.202 67 Y CA 0.351 58.413 58.100 -0.064 0.000 2.492 67 Y CB -0.325 38.114 38.460 -0.036 0.000 1.237 67 Y HN 0.342 nan 8.280 nan 0.000 0.633 68 R N 2.745 123.319 120.500 0.123 0.000 3.570 68 R HA 0.101 4.441 4.340 -0.000 0.000 0.233 68 R C 0.930 177.202 176.300 -0.047 0.000 1.492 68 R CA 0.221 56.318 56.100 -0.004 0.000 1.504 68 R CB 0.452 30.761 30.300 0.015 0.000 1.314 68 R HN 0.431 nan 8.270 nan 0.000 0.687 69 K N 0.724 121.009 120.400 -0.191 0.000 2.160 69 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 69 K C 0.933 177.476 176.600 -0.095 0.000 1.047 69 K CA 1.952 58.078 56.287 -0.268 0.000 0.930 69 K CB -0.227 31.934 32.500 -0.564 0.000 0.720 69 K HN 0.385 nan 8.250 nan 0.000 0.450 70 G N 0.756 109.502 108.800 -0.090 0.000 3.518 70 G HA2 0.249 4.209 3.960 -0.000 0.000 0.273 70 G HA3 0.249 4.209 3.960 -0.000 0.000 0.273 70 G C -0.164 174.720 174.900 -0.027 0.000 1.199 70 G CA -0.407 44.664 45.100 -0.048 0.000 0.899 70 G HN 0.330 nan 8.290 nan 0.000 0.533 71 R N 0.000 120.493 120.500 -0.012 0.000 0.000 71 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 71 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 71 R CB 0.000 30.293 30.300 -0.012 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000