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 3ccr_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.655 114.043 115.700 -0.003 0.000 2.524 2 S HA 0.452 4.922 4.470 -0.000 0.000 0.215 2 S C 0.475 175.073 174.600 -0.002 0.000 0.986 2 S CA 0.563 58.762 58.200 -0.003 0.000 0.911 2 S CB -0.105 63.093 63.200 -0.003 0.000 0.805 2 S HN 0.787 nan 8.310 nan 0.000 0.501 3 S N 0.632 116.330 115.700 -0.002 0.000 2.550 3 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 3 S C -0.980 173.621 174.600 0.001 0.000 1.145 3 S CA -0.801 57.398 58.200 -0.001 0.000 0.852 3 S CB 1.283 64.481 63.200 -0.003 0.000 1.119 3 S HN 0.032 nan 8.310 nan 0.000 0.465 4 N N 0.445 119.148 118.700 0.004 0.000 2.467 4 N HA 0.352 5.092 4.740 -0.000 0.000 0.278 4 N C 0.346 175.867 175.510 0.018 0.000 1.306 4 N CA 0.069 53.125 53.050 0.010 0.000 0.905 4 N CB 0.434 38.927 38.487 0.009 0.000 1.236 4 N HN 0.903 nan 8.380 nan 0.000 0.509 5 G N 0.195 109.001 108.800 0.010 0.000 2.616 5 G HA2 0.203 4.163 3.960 -0.000 0.000 0.268 5 G HA3 0.203 4.163 3.960 -0.000 0.000 0.268 5 G C -1.326 173.578 174.900 0.007 0.000 1.213 5 G CA -0.891 44.214 45.100 0.008 0.000 0.926 5 G HN 0.096 nan 8.290 nan 0.000 0.523 6 P HA -0.031 nan 4.420 nan 0.000 0.216 6 P C 1.327 178.517 177.300 -0.184 0.000 1.150 6 P CA 0.797 63.810 63.100 -0.145 0.000 0.837 6 P CB 0.137 31.697 31.700 -0.234 0.000 0.786 7 L N -0.701 120.453 121.223 -0.116 0.000 2.737 7 L HA 0.129 4.469 4.340 -0.000 0.000 0.236 7 L C 0.946 177.781 176.870 -0.058 0.000 1.219 7 L CA -0.114 54.668 54.840 -0.097 0.000 1.021 7 L CB -0.632 41.377 42.059 -0.082 0.000 1.291 7 L HN 0.038 nan 8.230 nan 0.000 0.470 8 E N 1.438 121.613 120.200 -0.041 0.000 2.259 8 E HA 0.164 4.514 4.350 -0.000 0.000 0.281 8 E C 0.897 177.485 176.600 -0.020 0.000 1.037 8 E CA 0.448 56.834 56.400 -0.022 0.000 0.854 8 E CB 1.279 30.974 29.700 -0.008 0.000 1.051 8 E HN 0.404 nan 8.360 nan 0.000 0.409 9 G N 3.974 112.764 108.800 -0.018 0.000 2.225 9 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 9 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 9 G C 0.615 175.504 174.900 -0.019 0.000 1.024 9 G CA 0.954 46.045 45.100 -0.015 0.000 0.784 9 G HN 0.632 nan 8.290 nan 0.000 0.507 10 T N -3.014 111.523 114.554 -0.029 0.000 3.176 10 T HA 0.359 4.709 4.350 -0.000 0.000 0.263 10 T C 1.688 176.369 174.700 -0.031 0.000 1.021 10 T CA 0.667 62.746 62.100 -0.036 0.000 0.905 10 T CB 0.462 69.293 68.868 -0.062 0.000 1.057 10 T HN 0.488 nan 8.240 nan 0.000 0.558 11 R N 1.264 121.750 120.500 -0.022 0.000 2.070 11 R HA -0.019 4.321 4.340 -0.000 0.000 0.233 11 R C 2.440 178.731 176.300 -0.014 0.000 1.137 11 R CA 1.954 58.043 56.100 -0.018 0.000 0.945 11 R CB -1.095 29.197 30.300 -0.014 0.000 0.845 11 R HN 0.471 nan 8.270 nan 0.000 0.430 12 G N 1.749 110.543 108.800 -0.010 0.000 2.552 12 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.216 12 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.216 12 G C 1.325 176.223 174.900 -0.003 0.000 1.240 12 G CA 1.298 46.395 45.100 -0.005 0.000 0.796 12 G HN 0.540 nan 8.290 nan 0.000 0.568 13 K N 0.129 120.528 120.400 -0.002 0.000 2.147 13 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 13 K C 1.894 178.490 176.600 -0.006 0.000 1.049 13 K CA 1.041 57.330 56.287 0.003 0.000 0.936 13 K CB -0.313 32.195 32.500 0.013 0.000 0.722 13 K HN 0.355 nan 8.250 nan 0.000 0.446 14 L N 0.823 122.033 121.223 -0.022 0.000 2.685 14 L HA 0.230 4.570 4.340 -0.000 0.000 0.233 14 L C 0.429 177.285 176.870 -0.024 0.000 1.173 14 L CA -0.259 54.560 54.840 -0.036 0.000 0.961 14 L CB 0.140 42.163 42.059 -0.061 0.000 1.217 14 L HN 0.180 nan 8.230 nan 0.000 0.478 15 K N 0.545 120.938 120.400 -0.012 0.000 2.221 15 K HA 0.308 4.628 4.320 -0.000 0.000 0.243 15 K C -0.598 176.002 176.600 -0.000 0.000 0.968 15 K CA -0.643 55.640 56.287 -0.008 0.000 0.846 15 K CB 1.821 34.317 32.500 -0.007 0.000 1.141 15 K HN -0.039 nan 8.250 nan 0.000 0.434 16 N N 1.476 120.177 118.700 0.001 0.000 2.456 16 N HA 0.105 4.845 4.740 -0.000 0.000 0.288 16 N C -1.264 174.249 175.510 0.005 0.000 1.059 16 N CA -0.533 52.521 53.050 0.006 0.000 0.946 16 N CB 1.046 39.537 38.487 0.007 0.000 1.150 16 N HN 0.225 nan 8.380 nan 0.000 0.479 17 K N 3.538 123.943 120.400 0.007 0.000 2.412 17 K HA 0.136 4.456 4.320 -0.000 0.000 0.281 17 K C -1.786 174.818 176.600 0.005 0.000 1.027 17 K CA -1.418 54.873 56.287 0.006 0.000 0.989 17 K CB 0.756 33.260 32.500 0.008 0.000 0.935 17 K HN 0.288 nan 8.250 nan 0.000 0.475 18 P HA -0.332 nan 4.420 nan 0.000 0.221 18 P C 0.302 177.604 177.300 0.004 0.000 1.107 18 P CA 1.930 65.032 63.100 0.003 0.000 0.986 18 P CB 0.092 31.793 31.700 0.003 0.000 0.774 19 R N -1.179 119.323 120.500 0.004 0.000 2.377 19 R HA -0.098 4.242 4.340 -0.000 0.000 0.207 19 R C 0.606 176.909 176.300 0.006 0.000 1.075 19 R CA 1.112 57.215 56.100 0.005 0.000 1.035 19 R CB -0.614 29.689 30.300 0.005 0.000 0.857 19 R HN 0.353 nan 8.270 nan 0.000 0.475 20 D N -0.745 119.659 120.400 0.007 0.000 2.398 20 D HA 0.040 4.679 4.640 -0.000 0.000 0.210 20 D C 0.534 176.839 176.300 0.008 0.000 1.094 20 D CA -0.137 53.868 54.000 0.009 0.000 0.839 20 D CB 0.392 41.199 40.800 0.011 0.000 0.963 20 D HN -0.020 nan 8.370 nan 0.000 0.506 21 R N 0.770 121.274 120.500 0.006 0.000 3.127 21 R HA 0.270 4.610 4.340 -0.000 0.000 0.290 21 R C 0.906 177.209 176.300 0.005 0.000 1.089 21 R CA 1.133 57.236 56.100 0.005 0.000 1.188 21 R CB -0.132 30.170 30.300 0.003 0.000 1.175 21 R HN 0.228 nan 8.270 nan 0.000 0.550 22 G N 0.060 108.862 108.800 0.004 0.000 2.894 22 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.247 22 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.247 22 G C -0.583 174.319 174.900 0.004 0.000 1.442 22 G CA -0.172 44.930 45.100 0.003 0.000 0.897 22 G HN 0.671 nan 8.290 nan 0.000 0.550 23 T N 1.158 115.714 114.554 0.003 0.000 2.946 23 T HA 0.421 4.771 4.350 -0.000 0.000 0.312 23 T C 0.975 175.676 174.700 0.002 0.000 1.066 23 T CA 0.796 62.897 62.100 0.002 0.000 1.138 23 T CB 0.624 69.493 68.868 0.001 0.000 1.014 23 T HN 0.871 nan 8.240 nan 0.000 0.544 24 S N 3.011 118.711 115.700 -0.000 0.000 2.646 24 S HA 0.440 4.910 4.470 -0.000 0.000 0.276 24 S C -2.153 172.445 174.600 -0.005 0.000 1.222 24 S CA -1.186 57.013 58.200 -0.002 0.000 1.014 24 S CB 0.651 63.848 63.200 -0.005 0.000 0.991 24 S HN 0.499 nan 8.310 nan 0.000 0.533 25 P HA 0.215 nan 4.420 nan 0.000 0.267 25 P C -2.041 175.254 177.300 -0.009 0.000 1.205 25 P CA -0.941 62.156 63.100 -0.004 0.000 0.765 25 P CB 0.121 31.820 31.700 -0.001 0.000 0.828 26 P HA -0.138 nan 4.420 nan 0.000 0.222 26 P C 1.539 178.831 177.300 -0.013 0.000 1.153 26 P CA 0.696 63.789 63.100 -0.011 0.000 0.798 26 P CB 0.154 31.849 31.700 -0.009 0.000 0.796 27 Q N 1.310 121.101 119.800 -0.014 0.000 2.118 27 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 27 Q C 2.199 178.182 176.000 -0.029 0.000 0.998 27 Q CA 2.281 58.071 55.803 -0.021 0.000 0.872 27 Q CB -0.542 28.186 28.738 -0.018 0.000 0.925 27 Q HN 0.304 nan 8.270 nan 0.000 0.414 28 R N -1.267 119.222 120.500 -0.017 0.000 2.161 28 R HA 0.215 4.555 4.340 -0.000 0.000 0.213 28 R C 1.967 178.268 176.300 0.002 0.000 1.055 28 R CA 0.959 57.054 56.100 -0.008 0.000 0.996 28 R CB -0.483 29.827 30.300 0.016 0.000 0.901 28 R HN 0.174 nan 8.270 nan 0.000 0.456 29 A N 1.180 123.995 122.820 -0.008 0.000 2.209 29 A HA 0.097 4.417 4.320 -0.000 0.000 0.212 29 A C 1.485 179.081 177.584 0.020 0.000 1.158 29 A CA 0.726 52.759 52.037 -0.007 0.000 0.742 29 A CB 0.179 19.163 19.000 -0.026 0.000 0.790 29 A HN 0.203 nan 8.150 nan 0.000 0.472 30 V N -0.868 119.049 119.914 0.006 0.000 3.398 30 V HA 0.105 4.225 4.120 -0.000 0.000 0.298 30 V C 0.365 176.446 176.094 -0.022 0.000 1.496 30 V CA -0.045 62.260 62.300 0.008 0.000 1.044 30 V CB -0.287 31.532 31.823 -0.007 0.000 0.880 30 V HN 0.480 nan 8.190 nan 0.000 0.443 31 E N 2.264 122.419 120.200 -0.076 0.000 2.481 31 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 31 E C 0.033 176.445 176.600 -0.313 0.000 0.992 31 E CA 0.586 56.836 56.400 -0.250 0.000 0.938 31 E CB 0.397 29.857 29.700 -0.400 0.000 0.933 31 E HN 0.330 nan 8.360 nan 0.000 0.453 32 E N 3.171 123.156 120.200 -0.358 0.000 2.191 32 E HA 0.314 4.664 4.350 -0.000 0.000 0.278 32 E C -0.756 175.602 176.600 -0.403 0.000 0.972 32 E CA -0.324 55.964 56.400 -0.187 0.000 0.804 32 E CB 0.772 30.432 29.700 -0.066 0.000 1.110 32 E HN 0.385 nan 8.360 nan 0.000 0.394 33 F N 0.682 120.721 119.950 0.148 0.000 2.577 33 F HA 0.321 4.848 4.527 -0.000 0.000 0.318 33 F C 0.686 176.547 175.800 0.102 0.000 1.065 33 F CA -0.903 57.087 58.000 -0.016 0.000 0.929 33 F CB 1.913 40.685 39.000 -0.379 0.000 1.237 33 F HN 0.132 nan 8.300 nan 0.000 0.468 34 D N 0.681 121.231 120.400 0.251 0.000 2.228 34 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 34 D C -1.224 175.151 176.300 0.124 0.000 0.995 34 D CA -0.517 53.581 54.000 0.162 0.000 0.903 34 D CB 1.684 42.543 40.800 0.097 0.000 1.205 34 D HN 0.407 nan 8.370 nan 0.000 0.459 35 D N -0.288 120.173 120.400 0.103 0.000 2.455 35 D HA 0.320 4.960 4.640 -0.000 0.000 0.241 35 D C 1.478 177.797 176.300 0.032 0.000 1.138 35 D CA 0.772 54.812 54.000 0.067 0.000 0.877 35 D CB 0.633 41.466 40.800 0.055 0.000 1.187 35 D HN 0.686 nan 8.370 nan 0.000 0.451 36 G N 1.556 110.361 108.800 0.007 0.000 2.217 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 36 G C 0.328 175.212 174.900 -0.027 0.000 0.990 36 G CA -0.118 44.975 45.100 -0.010 0.000 0.627 36 G HN 0.545 nan 8.290 nan 0.000 0.522 37 E N 1.115 121.299 120.200 -0.028 0.000 2.373 37 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 37 E C 0.122 176.645 176.600 -0.129 0.000 1.032 37 E CA -0.244 56.125 56.400 -0.053 0.000 0.889 37 E CB 0.456 30.153 29.700 -0.005 0.000 0.984 37 E HN 0.047 nan 8.360 nan 0.000 0.425 38 K N 2.084 122.400 120.400 -0.139 0.000 2.234 38 K HA 0.259 4.579 4.320 -0.000 0.000 0.282 38 K C -0.413 175.997 176.600 -0.317 0.000 1.039 38 K CA -0.352 55.817 56.287 -0.197 0.000 0.928 38 K CB 1.121 33.527 32.500 -0.157 0.000 1.039 38 K HN 0.350 nan 8.250 nan 0.000 0.470 39 V N -0.212 119.478 119.914 -0.373 0.000 2.760 39 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 39 V C -0.625 175.278 176.094 -0.318 0.000 1.077 39 V CA -1.090 60.930 62.300 -0.467 0.000 0.910 39 V CB 1.436 32.858 31.823 -0.668 0.000 1.008 39 V HN 0.767 nan 8.190 nan 0.000 0.424 40 H N 3.786 122.778 119.070 -0.129 0.000 2.580 40 H HA 0.617 5.173 4.556 0.000 0.000 0.322 40 H C -0.864 174.446 175.328 -0.031 0.000 1.082 40 H CA -0.528 55.481 56.048 -0.065 0.000 1.383 40 H CB 1.632 31.385 29.762 -0.015 0.000 1.450 40 H HN 0.513 nan 8.280 nan 0.000 0.505 41 L N 4.085 125.367 121.223 0.097 0.000 2.257 41 L HA 0.319 4.659 4.340 -0.000 0.000 0.290 41 L C -0.195 176.876 176.870 0.334 0.000 1.044 41 L CA -0.095 54.810 54.840 0.107 0.000 0.810 41 L CB 0.647 42.487 42.059 -0.364 0.000 1.193 41 L HN 0.526 nan 8.230 nan 0.000 0.425 42 K N 3.658 124.354 120.400 0.492 0.000 2.571 42 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 42 K C -1.153 175.625 176.600 0.296 0.000 0.956 42 K CA -0.311 56.201 56.287 0.375 0.000 0.822 42 K CB 1.057 33.682 32.500 0.210 0.000 1.286 42 K HN 0.398 nan 8.250 nan 0.000 0.439 43 I N 2.131 122.752 120.570 0.084 0.000 2.696 43 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 43 I C 0.114 176.327 176.117 0.158 0.000 1.129 43 I CA -0.133 61.140 61.300 -0.046 0.000 1.410 43 I CB 0.718 38.499 38.000 -0.364 0.000 1.399 43 I HN 0.592 nan 8.210 nan 0.000 0.579 44 D N 7.152 127.748 120.400 0.326 0.000 2.412 44 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 44 D C -1.782 174.581 176.300 0.104 0.000 1.093 44 D CA -2.253 51.841 54.000 0.156 0.000 0.850 44 D CB 1.691 42.541 40.800 0.084 0.000 1.046 44 D HN 0.128 nan 8.370 nan 0.000 0.507 45 P HA -0.145 nan 4.420 nan 0.000 0.217 45 P C 1.142 178.456 177.300 0.023 0.000 1.148 45 P CA 1.047 64.157 63.100 0.016 0.000 0.834 45 P CB 0.404 32.108 31.700 0.007 0.000 0.783 46 S N -1.361 114.356 115.700 0.030 0.000 2.402 46 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 46 S C 0.924 175.542 174.600 0.030 0.000 1.021 46 S CA 0.580 58.793 58.200 0.022 0.000 0.974 46 S CB -0.456 62.753 63.200 0.015 0.000 0.800 46 S HN -0.047 nan 8.310 nan 0.000 0.484 47 V N 3.781 123.729 119.914 0.057 0.000 2.368 47 V HA 0.170 4.290 4.120 -0.000 0.000 0.266 47 V C -1.694 174.467 176.094 0.112 0.000 1.045 47 V CA -1.391 60.953 62.300 0.075 0.000 0.899 47 V CB 0.960 32.807 31.823 0.040 0.000 1.006 47 V HN 0.174 nan 8.190 nan 0.000 0.470 48 P HA -0.002 nan 4.420 nan 0.000 0.217 48 P C 0.384 177.707 177.300 0.040 0.000 1.154 48 P CA 0.825 63.944 63.100 0.032 0.000 0.841 48 P CB 0.296 32.007 31.700 0.017 0.000 0.788 49 N N -1.284 117.461 118.700 0.075 0.000 2.447 49 N HA 0.355 5.095 4.740 -0.000 0.000 0.271 49 N C 1.191 176.810 175.510 0.182 0.000 1.226 49 N CA 0.525 53.625 53.050 0.085 0.000 0.980 49 N CB -0.094 38.431 38.487 0.064 0.000 1.206 49 N HN 0.101 nan 8.380 nan 0.000 0.558 50 G N -0.028 108.854 108.800 0.137 0.000 2.168 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 50 G C 0.047 175.036 174.900 0.149 0.000 0.997 50 G CA 0.228 45.447 45.100 0.198 0.000 0.708 50 G HN 0.523 nan 8.290 nan 0.000 0.520 51 R N -0.613 119.820 120.500 -0.112 0.000 2.531 51 R HA 0.592 4.932 4.340 -0.000 0.000 0.273 51 R C 0.728 176.899 176.300 -0.214 0.000 1.070 51 R CA -0.066 55.734 56.100 -0.500 0.000 1.112 51 R CB 0.348 30.333 30.300 -0.525 0.000 1.049 51 R HN 0.374 nan 8.270 nan 0.000 0.508 52 F N -1.685 118.232 119.950 -0.055 0.000 2.518 52 F HA 0.317 4.844 4.527 -0.000 0.000 0.338 52 F C 0.551 176.425 175.800 0.123 0.000 1.065 52 F CA -1.378 56.686 58.000 0.106 0.000 1.012 52 F CB 0.176 39.284 39.000 0.181 0.000 1.297 52 F HN 0.318 nan 8.300 nan 0.000 0.489 53 H N 2.455 121.799 119.070 0.457 0.000 3.046 53 H HA 0.117 4.673 4.556 -0.000 0.000 0.303 53 H C -1.839 173.574 175.328 0.143 0.000 1.002 53 H CA -1.378 54.767 56.048 0.163 0.000 1.460 53 H CB 1.228 31.006 29.762 0.027 0.000 1.493 53 H HN 0.306 nan 8.280 nan 0.000 0.559 54 P HA -0.293 nan 4.420 nan 0.000 0.222 54 P C 1.583 178.952 177.300 0.115 0.000 1.157 54 P CA 2.158 65.237 63.100 -0.034 0.000 0.905 54 P CB -0.026 31.557 31.700 -0.194 0.000 0.792 55 R N -1.231 119.325 120.500 0.093 0.000 2.226 55 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 55 R C 0.968 177.182 176.300 -0.144 0.000 1.161 55 R CA 1.266 57.300 56.100 -0.109 0.000 0.997 55 R CB -0.611 29.491 30.300 -0.330 0.000 0.870 55 R HN 0.162 nan 8.270 nan 0.000 0.465 56 F N 0.715 120.806 119.950 0.236 0.000 2.664 56 F HA 0.215 4.742 4.527 0.000 0.000 0.301 56 F C 0.251 176.048 175.800 -0.005 0.000 1.126 56 F CA -0.846 57.171 58.000 0.029 0.000 1.373 56 F CB -0.287 38.604 39.000 -0.183 0.000 1.042 56 F HN -0.178 nan 8.300 nan 0.000 0.535 57 D N -0.262 120.346 120.400 0.347 0.000 2.368 57 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 57 D C 1.570 177.955 176.300 0.140 0.000 1.169 57 D CA 1.273 55.455 54.000 0.303 0.000 0.906 57 D CB 0.858 41.803 40.800 0.242 0.000 1.187 57 D HN 0.322 nan 8.370 nan 0.000 0.435 58 G N 0.602 109.465 108.800 0.104 0.000 2.220 58 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.269 58 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.269 58 G C 0.547 175.457 174.900 0.017 0.000 0.977 58 G CA 0.218 45.340 45.100 0.037 0.000 0.634 58 G HN 0.454 nan 8.290 nan 0.000 0.539 59 Q N 0.177 119.983 119.800 0.010 0.000 2.471 59 Q HA 0.521 4.861 4.340 -0.000 0.000 0.223 59 Q C -0.159 175.848 176.000 0.012 0.000 1.045 59 Q CA 0.786 56.577 55.803 -0.021 0.000 0.956 59 Q CB 0.807 29.484 28.738 -0.102 0.000 1.249 59 Q HN 0.276 nan 8.270 nan 0.000 0.549 60 T N 0.768 115.324 114.554 0.005 0.000 3.078 60 T HA 0.491 4.841 4.350 -0.000 0.000 0.328 60 T C -0.158 174.501 174.700 -0.068 0.000 0.987 60 T CA -0.598 61.526 62.100 0.040 0.000 1.049 60 T CB 1.112 70.056 68.868 0.128 0.000 1.011 60 T HN 0.646 nan 8.240 nan 0.000 0.463 61 G N 1.202 109.922 108.800 -0.133 0.000 2.613 61 G HA2 0.673 4.633 3.960 -0.000 0.000 0.303 61 G HA3 0.673 4.633 3.960 -0.000 0.000 0.303 61 G C -0.828 173.978 174.900 -0.156 0.000 1.312 61 G CA -0.635 44.373 45.100 -0.154 0.000 1.036 61 G HN 0.501 nan 8.290 nan 0.000 0.513 62 T N 0.501 114.974 114.554 -0.136 0.000 2.815 62 T HA 0.397 4.747 4.350 -0.000 0.000 0.289 62 T C 0.068 174.705 174.700 -0.105 0.000 1.000 62 T CA -0.231 61.799 62.100 -0.116 0.000 0.958 62 T CB 1.392 70.212 68.868 -0.079 0.000 0.944 62 T HN 0.352 nan 8.240 nan 0.000 0.442 63 V N 4.075 123.918 119.914 -0.119 0.000 2.673 63 V HA 0.104 4.224 4.120 -0.000 0.000 0.303 63 V C 1.012 177.107 176.094 0.001 0.000 1.046 63 V CA 0.398 62.661 62.300 -0.060 0.000 1.126 63 V CB 0.487 32.270 31.823 -0.066 0.000 0.934 63 V HN 0.870 nan 8.190 nan 0.000 0.487 64 E N 2.732 122.951 120.200 0.031 0.000 2.714 64 E HA 0.387 4.737 4.350 -0.000 0.000 0.219 64 E C 0.551 177.180 176.600 0.049 0.000 0.979 64 E CA 0.610 57.026 56.400 0.028 0.000 1.092 64 E CB 1.447 31.149 29.700 0.003 0.000 1.049 64 E HN 0.963 nan 8.360 nan 0.000 0.487 65 G N 1.832 110.688 108.800 0.093 0.000 2.369 65 G HA2 0.086 4.046 3.960 -0.000 0.000 0.307 65 G HA3 0.086 4.046 3.960 -0.000 0.000 0.307 65 G C -1.460 173.489 174.900 0.081 0.000 1.327 65 G CA -0.713 44.434 45.100 0.079 0.000 0.963 65 G HN 0.049 nan 8.290 nan 0.000 0.590 66 K N -1.230 119.166 120.400 -0.006 0.000 2.444 66 K HA 0.828 5.148 4.320 -0.000 0.000 0.252 66 K C -0.810 175.751 176.600 -0.066 0.000 0.993 66 K CA -1.026 55.204 56.287 -0.096 0.000 0.847 66 K CB 2.557 34.861 32.500 -0.327 0.000 1.340 66 K HN 0.551 nan 8.250 nan 0.000 0.446 67 Q N 0.616 120.375 119.800 -0.068 0.000 2.394 67 Q HA 0.361 4.701 4.340 -0.000 0.000 0.261 67 Q C -0.113 175.858 176.000 -0.048 0.000 1.023 67 Q CA 0.371 56.153 55.803 -0.035 0.000 0.720 67 Q CB 1.241 29.977 28.738 -0.003 0.000 1.241 67 Q HN 1.002 nan 8.270 nan 0.000 0.483 68 G N 3.147 111.916 108.800 -0.052 0.000 2.523 68 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.271 68 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.271 68 G C 0.237 175.083 174.900 -0.090 0.000 1.146 68 G CA 0.280 45.350 45.100 -0.049 0.000 0.961 68 G HN 0.640 nan 8.290 nan 0.000 0.549 69 D N 1.686 122.037 120.400 -0.082 0.000 2.366 69 D HA 0.457 5.097 4.640 -0.000 0.000 0.205 69 D C 1.594 177.783 176.300 -0.184 0.000 1.022 69 D CA 0.997 54.923 54.000 -0.123 0.000 0.868 69 D CB 0.133 40.901 40.800 -0.053 0.000 0.953 69 D HN 0.804 nan 8.370 nan 0.000 0.514 70 A N 0.097 122.859 122.820 -0.096 0.000 2.313 70 A HA 0.389 4.709 4.320 -0.000 0.000 0.261 70 A C -0.630 176.886 177.584 -0.113 0.000 1.090 70 A CA -0.104 51.928 52.037 -0.008 0.000 0.807 70 A CB 0.234 19.278 19.000 0.073 0.000 1.055 70 A HN 0.001 nan 8.150 nan 0.000 0.492 71 Y N -0.076 120.277 120.300 0.089 0.000 2.496 71 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 71 Y C 0.511 176.432 175.900 0.036 0.000 1.140 71 Y CA -0.325 57.814 58.100 0.064 0.000 1.166 71 Y CB 1.674 40.172 38.460 0.064 0.000 1.249 71 Y HN 0.488 nan 8.280 nan 0.000 0.479 72 K N 2.227 122.738 120.400 0.185 0.000 2.316 72 K HA 0.516 4.836 4.320 -0.000 0.000 0.267 72 K C -1.500 175.133 176.600 0.054 0.000 1.025 72 K CA -0.513 55.825 56.287 0.085 0.000 0.896 72 K CB 1.331 33.859 32.500 0.048 0.000 1.124 72 K HN 0.315 nan 8.250 nan 0.000 0.451 73 V N 3.233 123.145 119.914 -0.004 0.000 2.384 73 V HA 0.133 4.253 4.120 -0.000 0.000 0.287 73 V C -0.404 175.618 176.094 -0.121 0.000 1.020 73 V CA -1.023 61.231 62.300 -0.078 0.000 0.850 73 V CB 1.546 33.290 31.823 -0.131 0.000 0.987 73 V HN 0.634 nan 8.190 nan 0.000 0.436 74 D N 4.759 125.093 120.400 -0.110 0.000 2.304 74 D HA 0.641 5.281 4.640 -0.000 0.000 0.250 74 D C -0.106 176.102 176.300 -0.153 0.000 1.107 74 D CA 0.252 54.180 54.000 -0.120 0.000 0.885 74 D CB 1.525 42.275 40.800 -0.084 0.000 1.192 74 D HN 0.584 nan 8.370 nan 0.000 0.436 75 I N -2.412 118.050 120.570 -0.181 0.000 3.279 75 I HA 0.606 4.776 4.170 -0.000 0.000 0.315 75 I C -1.208 174.819 176.117 -0.150 0.000 1.225 75 I CA -1.152 60.036 61.300 -0.188 0.000 0.947 75 I CB 2.087 39.913 38.000 -0.291 0.000 1.293 75 I HN -0.008 nan 8.210 nan 0.000 0.468 76 V N 2.225 122.072 119.914 -0.111 0.000 2.327 76 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 76 V C -0.811 175.260 176.094 -0.039 0.000 1.019 76 V CA -0.262 61.997 62.300 -0.070 0.000 0.814 76 V CB 0.762 32.557 31.823 -0.047 0.000 1.040 76 V HN 0.779 nan 8.190 nan 0.000 0.440 77 D N 3.647 124.031 120.400 -0.026 0.000 2.346 77 D HA 0.366 5.006 4.640 -0.000 0.000 0.260 77 D C 1.195 177.513 176.300 0.031 0.000 1.252 77 D CA 1.941 55.970 54.000 0.048 0.000 0.895 77 D CB 1.292 42.168 40.800 0.127 0.000 1.097 77 D HN 0.729 nan 8.370 nan 0.000 0.489 78 G N 4.169 112.986 108.800 0.028 0.000 2.686 78 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.329 78 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.329 78 G C 0.959 175.862 174.900 0.005 0.000 1.187 78 G CA 0.622 45.731 45.100 0.016 0.000 0.965 78 G HN 0.796 nan 8.290 nan 0.000 0.549 79 G N 0.214 109.015 108.800 0.003 0.000 2.944 79 G HA2 0.441 4.401 3.960 -0.000 0.000 0.220 79 G HA3 0.441 4.401 3.960 -0.000 0.000 0.220 79 G C 0.611 175.507 174.900 -0.007 0.000 1.100 79 G CA 1.119 46.216 45.100 -0.004 0.000 0.780 79 G HN 0.724 nan 8.290 nan 0.000 0.539 80 K N 1.604 122.001 120.400 -0.004 0.000 2.234 80 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 80 K C -0.340 176.245 176.600 -0.025 0.000 1.039 80 K CA -0.295 55.986 56.287 -0.010 0.000 0.928 80 K CB 0.682 33.182 32.500 0.000 0.000 1.039 80 K HN 0.140 nan 8.250 nan 0.000 0.470 81 E N 3.636 123.815 120.200 -0.034 0.000 2.301 81 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 81 E C -0.878 175.679 176.600 -0.070 0.000 1.030 81 E CA -0.430 55.936 56.400 -0.056 0.000 0.852 81 E CB 1.425 31.097 29.700 -0.048 0.000 1.060 81 E HN 0.399 nan 8.360 nan 0.000 0.401 82 K N 1.277 121.607 120.400 -0.116 0.000 2.502 82 K HA 0.392 4.712 4.320 -0.000 0.000 0.257 82 K C -1.101 175.402 176.600 -0.162 0.000 0.938 82 K CA -0.796 55.407 56.287 -0.139 0.000 0.819 82 K CB 2.287 34.664 32.500 -0.205 0.000 1.333 82 K HN 0.297 nan 8.250 nan 0.000 0.434 83 T N 2.241 116.723 114.554 -0.120 0.000 2.771 83 T HA 0.463 4.813 4.350 -0.000 0.000 0.281 83 T C -0.041 174.594 174.700 -0.109 0.000 0.982 83 T CA -0.509 61.530 62.100 -0.101 0.000 0.978 83 T CB 0.386 69.224 68.868 -0.050 0.000 0.930 83 T HN 0.319 nan 8.240 nan 0.000 0.447 84 I N 3.981 124.472 120.570 -0.131 0.000 2.378 84 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 84 I C -0.289 175.838 176.117 0.016 0.000 0.992 84 I CA -1.021 60.221 61.300 -0.097 0.000 1.154 84 I CB 1.474 39.325 38.000 -0.248 0.000 1.315 84 I HN 0.356 nan 8.210 nan 0.000 0.448 85 I N 7.358 127.979 120.570 0.084 0.000 2.312 85 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 85 I C -0.100 176.136 176.117 0.197 0.000 1.031 85 I CA -0.094 61.280 61.300 0.123 0.000 1.293 85 I CB 1.051 39.113 38.000 0.104 0.000 1.403 85 I HN 0.229 nan 8.210 nan 0.000 0.484 86 V N 6.579 126.634 119.914 0.234 0.000 3.012 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 86 V C -0.092 176.213 176.094 0.352 0.000 1.166 86 V CA -0.407 62.088 62.300 0.326 0.000 0.974 86 V CB 2.682 34.765 31.823 0.434 0.000 1.040 86 V HN 0.888 nan 8.190 nan 0.000 0.428 87 T N 3.033 117.810 114.554 0.373 0.000 2.913 87 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 87 T C 1.320 176.217 174.700 0.329 0.000 1.008 87 T CA 0.124 62.428 62.100 0.339 0.000 1.067 87 T CB 1.607 70.610 68.868 0.224 0.000 0.996 87 T HN 1.530 nan 8.240 nan 0.000 0.513 88 A N 1.560 124.609 122.820 0.382 0.000 2.032 88 A HA 0.063 4.383 4.320 -0.000 0.000 0.221 88 A C 2.562 180.249 177.584 0.171 0.000 1.165 88 A CA 1.840 54.094 52.037 0.362 0.000 0.645 88 A CB -1.496 17.743 19.000 0.398 0.000 0.807 88 A HN 1.296 nan 8.150 nan 0.000 0.453 89 A N -1.174 121.639 122.820 -0.010 0.000 2.024 89 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 89 A C 1.643 179.023 177.584 -0.340 0.000 1.164 89 A CA 1.530 53.417 52.037 -0.250 0.000 0.643 89 A CB -0.662 18.053 19.000 -0.476 0.000 0.806 89 A HN 0.713 nan 8.150 nan 0.000 0.451 90 H N -1.634 117.522 119.070 0.142 0.000 2.528 90 H HA 0.453 5.009 4.556 -0.000 0.000 0.282 90 H C -0.511 174.939 175.328 0.203 0.000 1.097 90 H CA -0.124 56.018 56.048 0.158 0.000 1.121 90 H CB -0.055 29.786 29.762 0.131 0.000 1.590 90 H HN 0.308 nan 8.280 nan 0.000 0.553 91 L N 1.495 122.840 121.223 0.203 0.000 2.354 91 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 91 L C -0.144 176.809 176.870 0.137 0.000 1.005 91 L CA -0.988 53.899 54.840 0.078 0.000 0.819 91 L CB 2.021 43.971 42.059 -0.183 0.000 1.311 91 L HN -0.106 nan 8.230 nan 0.000 0.423 92 R N 1.955 122.491 120.500 0.060 0.000 2.621 92 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 92 R C -0.843 175.451 176.300 -0.010 0.000 0.998 92 R CA -0.930 55.248 56.100 0.131 0.000 0.895 92 R CB 2.176 32.580 30.300 0.175 0.000 1.195 92 R HN 0.588 nan 8.270 nan 0.000 0.450 93 R N 1.333 121.891 120.500 0.097 0.000 2.570 93 R HA 0.005 4.345 4.340 -0.000 0.000 0.277 93 R C 0.391 176.595 176.300 -0.159 0.000 1.039 93 R CA 0.211 56.308 56.100 -0.004 0.000 1.065 93 R CB 0.687 31.054 30.300 0.113 0.000 0.964 93 R HN 0.445 nan 8.270 nan 0.000 0.428 94 Q N 2.709 122.320 119.800 -0.315 0.000 2.314 94 Q HA 0.034 4.374 4.340 -0.000 0.000 0.258 94 Q C -0.667 175.299 176.000 -0.056 0.000 0.954 94 Q CA 0.087 55.698 55.803 -0.320 0.000 0.890 94 Q CB 0.739 29.276 28.738 -0.335 0.000 1.210 94 Q HN 0.550 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.228 120.200 0.046 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.428 56.400 0.047 0.000 0.976 95 E CB 0.000 29.712 29.700 0.020 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440