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 1qse_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.619 32.600 0.031 0.000 1.302 1 I N 2.473 123.022 120.570 -0.036 0.000 3.003 1 I HA 0.023 4.193 4.170 0.000 0.000 0.294 1 I C 0.002 176.146 176.117 0.044 0.000 1.237 1 I CA 0.995 62.263 61.300 -0.053 0.000 1.417 1 I CB 0.309 38.189 38.000 -0.200 0.000 1.340 1 I HN 0.839 nan 8.210 nan 0.000 0.594 2 Q N 5.041 124.880 119.800 0.065 0.000 2.275 2 Q HA 0.437 4.777 4.340 0.000 0.000 0.258 2 Q C -1.147 174.944 176.000 0.152 0.000 0.960 2 Q CA -0.644 55.255 55.803 0.160 0.000 0.801 2 Q CB 2.432 31.249 28.738 0.133 0.000 1.302 2 Q HN 0.510 nan 8.270 nan 0.000 0.433 3 R N 1.002 121.635 120.500 0.221 0.000 2.599 3 R HA 0.541 4.881 4.340 0.000 0.000 0.295 3 R C -0.744 175.646 176.300 0.151 0.000 0.963 3 R CA -0.744 55.448 56.100 0.154 0.000 0.883 3 R CB 1.999 32.370 30.300 0.118 0.000 1.171 3 R HN 0.360 nan 8.270 nan 0.000 0.450 4 T N 4.928 119.537 114.554 0.093 0.000 2.832 4 T HA 0.201 4.551 4.350 0.000 0.000 0.296 4 T C -1.971 172.733 174.700 0.008 0.000 0.968 4 T CA -1.134 60.989 62.100 0.038 0.000 1.107 4 T CB 0.849 69.747 68.868 0.049 0.000 0.916 4 T HN 0.377 nan 8.240 nan 0.000 0.517 5 P HA 0.153 nan 4.420 nan 0.000 0.268 5 P C -0.752 176.549 177.300 0.000 0.000 1.205 5 P CA -0.354 62.731 63.100 -0.025 0.000 0.771 5 P CB 0.828 32.384 31.700 -0.240 0.000 0.858 6 K N 3.212 123.635 120.400 0.039 0.000 2.240 6 K HA 0.468 4.788 4.320 0.000 0.000 0.271 6 K C 0.010 176.627 176.600 0.029 0.000 1.018 6 K CA -0.626 55.684 56.287 0.038 0.000 0.874 6 K CB 0.792 33.326 32.500 0.057 0.000 1.098 6 K HN 0.459 nan 8.250 nan 0.000 0.458 7 I N 2.541 123.132 120.570 0.035 0.000 2.460 7 I HA 0.237 4.407 4.170 0.000 0.000 0.298 7 I C -0.234 175.948 176.117 0.108 0.000 0.989 7 I CA -0.683 60.648 61.300 0.052 0.000 1.173 7 I CB 1.635 39.648 38.000 0.022 0.000 1.338 7 I HN 0.378 nan 8.210 nan 0.000 0.456 8 Q N 5.019 124.927 119.800 0.179 0.000 2.263 8 Q HA 0.492 4.832 4.340 0.000 0.000 0.266 8 Q C -1.573 174.642 176.000 0.359 0.000 1.002 8 Q CA -0.650 55.284 55.803 0.218 0.000 0.790 8 Q CB 3.237 32.071 28.738 0.161 0.000 1.272 8 Q HN 0.418 nan 8.270 nan 0.000 0.435 9 V N 3.940 124.059 119.914 0.342 0.000 2.384 9 V HA 0.615 4.735 4.120 0.000 0.000 0.287 9 V C -0.843 175.537 176.094 0.477 0.000 1.020 9 V CA -0.588 61.910 62.300 0.330 0.000 0.850 9 V CB 0.080 32.031 31.823 0.214 0.000 0.987 9 V HN 0.730 nan 8.190 nan 0.000 0.436 10 Y N 1.817 122.086 120.300 -0.052 0.000 2.853 10 Y HA 0.837 5.387 4.550 -0.000 0.000 0.326 10 Y C -0.284 175.435 175.900 -0.301 0.000 1.384 10 Y CA -1.464 56.619 58.100 -0.028 0.000 1.077 10 Y CB 0.904 39.441 38.460 0.129 0.000 1.395 10 Y HN 0.565 nan 8.280 nan 0.000 0.451 11 S N 0.202 115.799 115.700 -0.172 0.000 2.664 11 S HA 0.502 4.972 4.470 0.000 0.000 0.304 11 S C 0.560 175.083 174.600 -0.128 0.000 1.099 11 S CA -0.578 57.485 58.200 -0.228 0.000 1.003 11 S CB 2.375 65.633 63.200 0.097 0.000 1.092 11 S HN 1.008 nan 8.310 nan 0.000 0.525 12 R N 0.122 120.526 120.500 -0.160 0.000 2.115 12 R HA 0.046 4.386 4.340 0.000 0.000 0.226 12 R C -0.024 176.076 176.300 -0.332 0.000 1.100 12 R CA 0.979 56.897 56.100 -0.302 0.000 0.980 12 R CB -0.066 29.959 30.300 -0.457 0.000 0.875 12 R HN 0.760 nan 8.270 nan 0.000 0.445 13 H N -0.979 118.166 119.070 0.124 0.000 2.855 13 H HA 0.373 4.929 4.556 -0.000 0.000 0.363 13 H C -2.461 172.963 175.328 0.161 0.000 1.185 13 H CA -2.762 53.359 56.048 0.121 0.000 1.174 13 H CB 1.419 31.243 29.762 0.104 0.000 1.857 13 H HN -0.072 nan 8.280 nan 0.000 0.565 14 P HA 0.069 nan 4.420 nan 0.000 0.264 14 P C -0.739 176.696 177.300 0.224 0.000 1.193 14 P CA 0.040 63.272 63.100 0.220 0.000 0.763 14 P CB 0.385 32.174 31.700 0.148 0.000 0.810 15 A N 3.765 126.745 122.820 0.266 0.000 2.404 15 A HA 0.214 4.534 4.320 0.000 0.000 0.273 15 A C 0.063 177.726 177.584 0.132 0.000 1.144 15 A CA 0.003 52.195 52.037 0.258 0.000 0.806 15 A CB -0.162 19.109 19.000 0.452 0.000 1.080 15 A HN 0.530 nan 8.150 nan 0.000 0.509 16 E N 2.825 123.073 120.200 0.081 0.000 2.325 16 E HA 0.167 4.517 4.350 0.000 0.000 0.248 16 E C -1.003 175.603 176.600 0.010 0.000 0.912 16 E CA -0.876 55.546 56.400 0.037 0.000 0.782 16 E CB 0.910 30.624 29.700 0.023 0.000 1.264 16 E HN 0.787 nan 8.360 nan 0.000 0.417 17 N N 1.080 119.789 118.700 0.015 0.000 2.167 17 N HA -0.088 4.652 4.740 0.000 0.000 0.258 17 N C 1.291 176.790 175.510 -0.019 0.000 1.241 17 N CA 1.877 54.929 53.050 0.002 0.000 0.829 17 N CB 0.250 38.745 38.487 0.013 0.000 1.072 17 N HN 0.859 nan 8.380 nan 0.000 0.466 18 G N -0.088 108.691 108.800 -0.035 0.000 2.304 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 18 G C 0.083 174.948 174.900 -0.058 0.000 1.014 18 G CA 0.396 45.473 45.100 -0.038 0.000 0.619 18 G HN 0.542 nan 8.290 nan 0.000 0.525 19 K N 1.039 121.398 120.400 -0.069 0.000 2.144 19 K HA 0.503 4.823 4.320 0.000 0.000 0.270 19 K C 0.268 176.792 176.600 -0.126 0.000 1.005 19 K CA -0.059 56.185 56.287 -0.072 0.000 0.932 19 K CB 1.558 34.032 32.500 -0.043 0.000 1.021 19 K HN 0.200 nan 8.250 nan 0.000 0.462 20 S N 2.158 117.798 115.700 -0.100 0.000 2.528 20 S HA 0.140 4.610 4.470 0.000 0.000 0.277 20 S C -0.109 174.442 174.600 -0.082 0.000 1.297 20 S CA -0.238 57.883 58.200 -0.132 0.000 1.052 20 S CB 0.164 63.311 63.200 -0.087 0.000 0.917 20 S HN 0.631 nan 8.310 nan 0.000 0.492 21 N N 2.118 120.725 118.700 -0.155 0.000 3.506 21 N HA 0.554 5.294 4.740 0.000 0.000 0.331 21 N C -2.053 173.461 175.510 0.008 0.000 1.631 21 N CA -0.547 52.552 53.050 0.081 0.000 0.786 21 N CB 0.824 39.351 38.487 0.068 0.000 2.023 21 N HN 0.534 nan 8.380 nan 0.000 0.621 22 F N 0.634 120.706 119.950 0.203 0.000 2.569 22 F HA 0.497 5.024 4.527 0.000 0.000 0.312 22 F C -0.452 175.216 175.800 -0.220 0.000 1.109 22 F CA -0.702 57.327 58.000 0.047 0.000 0.919 22 F CB 1.677 40.618 39.000 -0.099 0.000 1.211 22 F HN 0.188 nan 8.300 nan 0.000 0.446 23 L N 4.739 125.694 121.223 -0.447 0.000 2.280 23 L HA 0.558 4.898 4.340 0.000 0.000 0.287 23 L C -0.936 175.632 176.870 -0.504 0.000 1.023 23 L CA -0.233 54.052 54.840 -0.924 0.000 0.819 23 L CB 0.264 41.346 42.059 -1.629 0.000 1.212 23 L HN 0.448 nan 8.230 nan 0.000 0.420 24 N N 3.582 121.928 118.700 -0.589 0.000 2.430 24 N HA 0.503 5.243 4.740 0.000 0.000 0.298 24 N C -1.342 174.036 175.510 -0.220 0.000 1.130 24 N CA -0.365 52.434 53.050 -0.418 0.000 0.894 24 N CB 1.909 39.913 38.487 -0.805 0.000 1.209 24 N HN 0.611 nan 8.380 nan 0.000 0.503 25 c N 2.782 121.424 118.600 0.069 0.000 2.442 25 c HA 0.421 4.991 4.570 0.000 0.000 0.335 25 c C -1.419 172.879 174.090 0.347 0.000 1.134 25 c CA -0.767 55.669 56.329 0.179 0.000 1.344 25 c CB -1.101 41.446 42.510 0.060 0.000 1.956 25 c HN 0.711 nan 8.230 nan 0.000 0.438 26 Y N 7.087 127.556 120.300 0.283 0.000 2.478 26 Y HA 0.566 5.116 4.550 -0.000 0.000 0.329 26 Y C -0.038 175.997 175.900 0.225 0.000 0.967 26 Y CA -0.664 57.611 58.100 0.290 0.000 1.255 26 Y CB 1.096 39.749 38.460 0.321 0.000 1.103 26 Y HN 0.697 nan 8.280 nan 0.000 0.497 27 V N 3.496 123.350 119.914 -0.100 0.000 2.509 27 V HA 0.900 5.020 4.120 0.000 0.000 0.284 27 V C -0.283 175.730 176.094 -0.135 0.000 1.047 27 V CA -0.130 62.110 62.300 -0.100 0.000 0.952 27 V CB 0.723 32.489 31.823 -0.095 0.000 0.988 27 V HN 0.804 nan 8.190 nan 0.000 0.469 28 S N 1.697 117.385 115.700 -0.020 0.000 2.638 28 S HA 0.811 5.281 4.470 0.000 0.000 0.274 28 S C 0.652 175.362 174.600 0.184 0.000 1.157 28 S CA -0.144 58.084 58.200 0.047 0.000 0.826 28 S CB 1.163 64.266 63.200 -0.160 0.000 1.139 28 S HN 2.567 nan 8.310 nan 0.000 0.474 29 G N 0.517 109.388 108.800 0.118 0.000 2.258 29 G HA2 -0.226 3.733 3.960 0.000 0.000 0.274 29 G HA3 -0.226 3.733 3.960 0.000 0.000 0.274 29 G C -0.175 174.791 174.900 0.110 0.000 1.021 29 G CA 0.930 46.078 45.100 0.079 0.000 0.798 29 G HN 1.456 nan 8.290 nan 0.000 0.507 30 F N -1.925 118.052 119.950 0.046 0.000 2.403 30 F HA 0.924 5.451 4.527 0.000 0.000 0.326 30 F C 0.292 176.213 175.800 0.201 0.000 1.099 30 F CA -1.709 56.290 58.000 -0.002 0.000 1.036 30 F CB 1.074 39.919 39.000 -0.257 0.000 1.336 30 F HN 0.274 nan 8.300 nan 0.000 0.497 31 H N -0.853 118.457 119.070 0.399 0.000 3.003 31 H HA 0.237 4.793 4.556 -0.000 0.000 0.288 31 H C -2.975 172.665 175.328 0.520 0.000 1.152 31 H CA -1.029 55.252 56.048 0.388 0.000 1.625 31 H CB 1.746 31.526 29.762 0.030 0.000 2.121 31 H HN 0.507 nan 8.280 nan 0.000 0.483 32 P HA 0.007 nan 4.420 nan 0.000 0.275 32 P C 0.607 178.219 177.300 0.520 0.000 1.270 32 P CA 0.327 63.583 63.100 0.259 0.000 0.791 32 P CB 0.826 32.612 31.700 0.143 0.000 1.089 33 S N -0.985 114.884 115.700 0.283 0.000 2.368 33 S HA -0.137 4.333 4.470 0.000 0.000 0.224 33 S C 0.403 175.123 174.600 0.200 0.000 1.029 33 S CA 0.678 58.880 58.200 0.003 0.000 0.988 33 S CB -1.551 61.215 63.200 -0.724 0.000 0.838 33 S HN 0.555 nan 8.310 nan 0.000 0.462 34 D N 1.868 122.312 120.400 0.072 0.000 2.472 34 D HA 0.397 5.037 4.640 0.000 0.000 0.248 34 D C -0.319 176.009 176.300 0.046 0.000 1.174 34 D CA 0.178 54.190 54.000 0.019 0.000 0.883 34 D CB 0.154 40.931 40.800 -0.040 0.000 1.149 34 D HN 0.509 nan 8.370 nan 0.000 0.488 35 I N 0.026 120.586 120.570 -0.015 0.000 2.841 35 I HA 0.202 4.372 4.170 0.000 0.000 0.298 35 I C -1.487 174.545 176.117 -0.142 0.000 1.304 35 I CA -0.892 60.348 61.300 -0.100 0.000 1.019 35 I CB 2.313 40.078 38.000 -0.392 0.000 1.282 35 I HN 0.349 nan 8.210 nan 0.000 0.432 36 E N 6.107 126.212 120.200 -0.158 0.000 2.129 36 E HA 0.591 4.941 4.350 0.000 0.000 0.268 36 E C -1.931 174.513 176.600 -0.260 0.000 0.900 36 E CA -0.562 55.738 56.400 -0.166 0.000 0.755 36 E CB 1.848 31.483 29.700 -0.108 0.000 1.117 36 E HN 0.381 nan 8.360 nan 0.000 0.410 37 V N 4.835 124.517 119.914 -0.388 0.000 2.588 37 V HA 0.395 4.515 4.120 0.000 0.000 0.304 37 V C -0.703 175.131 176.094 -0.432 0.000 1.042 37 V CA -0.777 61.169 62.300 -0.590 0.000 0.877 37 V CB 1.991 33.048 31.823 -1.276 0.000 0.996 37 V HN 0.739 nan 8.190 nan 0.000 0.425 38 D N 3.556 123.797 120.400 -0.266 0.000 2.780 38 D HA 0.526 5.166 4.640 0.000 0.000 0.242 38 D C -0.886 175.362 176.300 -0.086 0.000 1.135 38 D CA -0.318 53.607 54.000 -0.126 0.000 0.859 38 D CB 2.760 43.517 40.800 -0.071 0.000 1.530 38 D HN 0.302 nan 8.370 nan 0.000 0.493 39 L N 2.427 123.630 121.223 -0.033 0.000 2.289 39 L HA 0.486 4.826 4.340 0.000 0.000 0.285 39 L C -0.211 176.676 176.870 0.028 0.000 1.049 39 L CA -0.579 54.252 54.840 -0.015 0.000 0.804 39 L CB 0.988 43.027 42.059 -0.033 0.000 1.195 39 L HN 0.146 nan 8.230 nan 0.000 0.428 40 L N 3.759 125.020 121.223 0.064 0.000 2.342 40 L HA 0.568 4.908 4.340 0.000 0.000 0.271 40 L C -0.359 176.607 176.870 0.161 0.000 1.008 40 L CA -0.665 54.225 54.840 0.084 0.000 0.818 40 L CB 2.095 44.184 42.059 0.049 0.000 1.296 40 L HN 0.486 nan 8.230 nan 0.000 0.427 41 K N 2.602 123.055 120.400 0.089 0.000 2.604 41 K HA 0.301 4.621 4.320 0.000 0.000 0.247 41 K C -0.644 175.895 176.600 -0.102 0.000 0.956 41 K CA -0.457 55.796 56.287 -0.057 0.000 0.896 41 K CB 0.663 33.206 32.500 0.072 0.000 1.131 41 K HN 0.642 nan 8.250 nan 0.000 0.440 42 N N 3.126 121.734 118.700 -0.154 0.000 2.740 42 N HA -0.187 4.553 4.740 0.000 0.000 0.248 42 N C 0.316 175.803 175.510 -0.039 0.000 1.062 42 N CA 1.487 54.482 53.050 -0.091 0.000 0.704 42 N CB -1.266 37.167 38.487 -0.089 0.000 0.968 42 N HN 1.133 nan 8.380 nan 0.000 0.547 43 G N -0.897 107.891 108.800 -0.020 0.000 2.198 43 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 43 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 43 G C -0.211 174.690 174.900 0.002 0.000 1.025 43 G CA 0.805 45.903 45.100 -0.002 0.000 0.769 43 G HN 0.535 nan 8.290 nan 0.000 0.507 44 E N -0.734 119.471 120.200 0.007 0.000 2.277 44 E HA 0.381 4.731 4.350 0.000 0.000 0.266 44 E C 0.220 176.834 176.600 0.024 0.000 0.901 44 E CA -1.098 55.309 56.400 0.013 0.000 0.782 44 E CB 1.466 31.174 29.700 0.013 0.000 1.228 44 E HN 0.310 nan 8.360 nan 0.000 0.424 45 R N 2.554 123.066 120.500 0.019 0.000 2.370 45 R HA 0.198 4.538 4.340 0.000 0.000 0.309 45 R C -0.166 176.154 176.300 0.032 0.000 1.059 45 R CA -0.096 56.016 56.100 0.021 0.000 0.981 45 R CB 0.045 30.351 30.300 0.012 0.000 0.972 45 R HN 0.462 nan 8.270 nan 0.000 0.437 46 I N 4.738 125.332 120.570 0.040 0.000 2.395 46 I HA 0.003 4.173 4.170 0.000 0.000 0.289 46 I C 1.147 177.283 176.117 0.033 0.000 1.023 46 I CA 0.064 61.392 61.300 0.046 0.000 1.350 46 I CB 1.609 39.641 38.000 0.053 0.000 1.409 46 I HN 0.744 nan 8.210 nan 0.000 0.507 47 E N 4.018 124.236 120.200 0.030 0.000 2.057 47 E HA -0.044 4.306 4.350 0.000 0.000 0.190 47 E C 0.731 177.342 176.600 0.018 0.000 0.969 47 E CA 0.573 56.987 56.400 0.024 0.000 0.812 47 E CB 0.241 29.953 29.700 0.020 0.000 0.777 47 E HN 0.362 nan 8.360 nan 0.000 0.455 48 K N 1.830 122.238 120.400 0.014 0.000 2.449 48 K HA 0.102 4.422 4.320 0.000 0.000 0.237 48 K C -1.381 175.213 176.600 -0.010 0.000 1.265 48 K CA -0.167 56.122 56.287 0.004 0.000 1.193 48 K CB -0.018 32.488 32.500 0.010 0.000 1.515 48 K HN -0.115 nan 8.250 nan 0.000 0.259 49 V N 2.757 122.659 119.914 -0.020 0.000 2.417 49 V HA 0.256 4.376 4.120 0.000 0.000 0.291 49 V C -0.262 175.742 176.094 -0.150 0.000 1.024 49 V CA -0.810 61.458 62.300 -0.052 0.000 0.861 49 V CB 1.634 33.480 31.823 0.038 0.000 0.985 49 V HN 0.477 nan 8.190 nan 0.000 0.436 50 E N 4.552 124.509 120.200 -0.405 0.000 2.187 50 E HA 0.487 4.837 4.350 0.000 0.000 0.268 50 E C -1.067 174.938 176.600 -0.991 0.000 0.896 50 E CA -0.659 55.370 56.400 -0.619 0.000 0.766 50 E CB 2.033 31.393 29.700 -0.567 0.000 1.142 50 E HN 0.895 nan 8.360 nan 0.000 0.408 51 H N -0.368 118.265 119.070 -0.728 0.000 2.710 51 H HA 0.510 5.066 4.556 -0.000 0.000 0.361 51 H C -0.413 174.725 175.328 -0.317 0.000 1.175 51 H CA -0.996 54.613 56.048 -0.731 0.000 1.206 51 H CB 1.286 30.274 29.762 -1.291 0.000 1.750 51 H HN 0.459 nan 8.280 nan 0.000 0.553 52 S N 0.688 116.378 115.700 -0.017 0.000 2.655 52 S HA 0.113 4.583 4.470 0.000 0.000 0.265 52 S C -0.177 174.476 174.600 0.088 0.000 1.240 52 S CA -0.954 57.292 58.200 0.077 0.000 0.986 52 S CB 0.715 64.040 63.200 0.209 0.000 0.985 52 S HN 0.624 nan 8.310 nan 0.000 0.562 53 D N 1.209 121.647 120.400 0.063 0.000 2.317 53 D HA 0.178 4.818 4.640 0.000 0.000 0.252 53 D C 0.033 176.356 176.300 0.039 0.000 1.174 53 D CA -0.317 53.708 54.000 0.043 0.000 0.866 53 D CB 0.756 41.563 40.800 0.012 0.000 1.127 53 D HN 0.451 nan 8.370 nan 0.000 0.467 54 L N 2.661 123.902 121.223 0.030 0.000 2.706 54 L HA -0.068 4.272 4.340 0.000 0.000 0.282 54 L C 0.151 176.968 176.870 -0.087 0.000 1.219 54 L CA 1.123 55.947 54.840 -0.028 0.000 0.935 54 L CB 0.097 42.100 42.059 -0.094 0.000 1.204 54 L HN 0.254 nan 8.230 nan 0.000 0.491 55 S N 3.666 119.223 115.700 -0.239 0.000 2.720 55 S HA 0.895 5.365 4.470 0.000 0.000 0.287 55 S C -1.035 173.277 174.600 -0.479 0.000 1.168 55 S CA -0.403 57.531 58.200 -0.443 0.000 0.832 55 S CB 0.913 63.752 63.200 -0.602 0.000 1.166 55 S HN 0.566 nan 8.310 nan 0.000 0.493 56 F N -0.697 119.021 119.950 -0.387 0.000 2.664 56 F HA 0.876 5.403 4.527 -0.000 0.000 0.317 56 F C -0.233 175.561 175.800 -0.010 0.000 1.108 56 F CA -0.910 56.964 58.000 -0.210 0.000 0.957 56 F CB 0.848 39.813 39.000 -0.058 0.000 1.365 56 F HN 0.407 nan 8.300 nan 0.000 0.475 57 S N 0.267 116.161 115.700 0.323 0.000 2.768 57 S HA 0.297 4.767 4.470 0.000 0.000 0.300 57 S C 0.997 175.585 174.600 -0.020 0.000 1.122 57 S CA -0.579 57.733 58.200 0.186 0.000 0.995 57 S CB 1.490 64.797 63.200 0.178 0.000 1.195 57 S HN 0.869 nan 8.310 nan 0.000 0.547 58 K N 1.554 121.876 120.400 -0.131 0.000 2.044 58 K HA -0.215 4.105 4.320 0.000 0.000 0.210 58 K C 0.820 177.121 176.600 -0.498 0.000 1.049 58 K CA 2.419 58.508 56.287 -0.330 0.000 0.927 58 K CB -0.937 31.446 32.500 -0.195 0.000 0.713 58 K HN 0.702 nan 8.250 nan 0.000 0.443 59 D N -0.931 119.329 120.400 -0.234 0.000 2.392 59 D HA -0.185 4.455 4.640 0.000 0.000 0.228 59 D C -0.073 176.203 176.300 -0.039 0.000 1.003 59 D CA 0.512 54.436 54.000 -0.127 0.000 0.917 59 D CB -0.753 40.023 40.800 -0.040 0.000 0.890 59 D HN 0.607 nan 8.370 nan 0.000 0.532 60 W N 0.065 121.292 121.300 -0.123 0.000 2.279 60 W HA -0.267 4.393 4.660 -0.000 0.000 0.275 60 W C 0.191 176.457 176.519 -0.422 0.000 1.083 60 W CA 0.434 57.592 57.345 -0.311 0.000 0.504 60 W CB -2.547 26.670 29.460 -0.405 0.000 2.112 60 W HN 0.209 nan 8.180 nan 0.000 1.261 61 S N 0.371 116.007 115.700 -0.106 0.000 2.584 61 S HA 0.665 5.135 4.470 0.000 0.000 0.273 61 S C -0.174 174.282 174.600 -0.240 0.000 1.311 61 S CA -0.710 57.362 58.200 -0.213 0.000 1.034 61 S CB 0.871 64.030 63.200 -0.069 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.513 62 F N 1.974 121.731 119.950 -0.320 0.000 2.375 62 F HA 0.519 5.046 4.527 -0.000 0.000 0.333 62 F C 0.174 175.673 175.800 -0.501 0.000 1.104 62 F CA -0.939 56.730 58.000 -0.551 0.000 1.149 62 F CB 0.540 38.935 39.000 -1.008 0.000 1.190 62 F HN 0.717 nan 8.300 nan 0.000 0.533 63 Y N 0.814 121.140 120.300 0.044 0.000 2.457 63 Y HA 0.818 5.368 4.550 -0.000 0.000 0.343 63 Y C -2.034 173.991 175.900 0.209 0.000 0.994 63 Y CA -1.958 56.187 58.100 0.076 0.000 1.031 63 Y CB 1.021 39.515 38.460 0.057 0.000 1.246 63 Y HN 0.462 nan 8.280 nan 0.000 0.449 64 L N 4.264 125.758 121.223 0.452 0.000 2.422 64 L HA 0.664 5.004 4.340 0.000 0.000 0.264 64 L C -1.626 175.535 176.870 0.485 0.000 0.984 64 L CA -0.908 54.203 54.840 0.452 0.000 0.819 64 L CB 2.278 44.634 42.059 0.495 0.000 1.330 64 L HN 0.829 nan 8.230 nan 0.000 0.410 65 L N 3.385 124.895 121.223 0.479 0.000 2.346 65 L HA 0.641 4.981 4.340 0.000 0.000 0.276 65 L C -1.752 175.337 176.870 0.364 0.000 1.006 65 L CA -0.188 54.970 54.840 0.530 0.000 0.817 65 L CB 1.464 43.829 42.059 0.511 0.000 1.272 65 L HN 0.438 nan 8.230 nan 0.000 0.421 66 Y N 5.067 125.514 120.300 0.245 0.000 2.409 66 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 66 Y C -0.880 175.089 175.900 0.115 0.000 0.973 66 Y CA -0.449 57.695 58.100 0.072 0.000 1.064 66 Y CB 1.785 40.252 38.460 0.012 0.000 1.207 66 Y HN 0.600 nan 8.280 nan 0.000 0.452 67 Y N -1.230 119.123 120.300 0.089 0.000 2.552 67 Y HA 0.852 5.402 4.550 -0.000 0.000 0.337 67 Y C -1.179 174.733 175.900 0.021 0.000 1.094 67 Y CA -1.253 56.851 58.100 0.007 0.000 1.028 67 Y CB 1.628 40.088 38.460 -0.001 0.000 1.321 67 Y HN 0.427 nan 8.280 nan 0.000 0.456 68 T N 1.710 116.339 114.554 0.124 0.000 2.933 68 T HA 0.300 4.650 4.350 0.000 0.000 0.305 68 T C -0.979 173.688 174.700 -0.054 0.000 1.092 68 T CA -0.994 61.122 62.100 0.027 0.000 1.008 68 T CB 2.005 70.822 68.868 -0.085 0.000 1.102 68 T HN 0.704 nan 8.240 nan 0.000 0.469 69 E N 1.621 121.750 120.200 -0.119 0.000 2.392 69 E HA 0.572 4.922 4.350 0.000 0.000 0.259 69 E C -0.669 175.903 176.600 -0.047 0.000 1.108 69 E CA -0.302 55.862 56.400 -0.392 0.000 0.916 69 E CB 0.611 30.037 29.700 -0.457 0.000 0.989 69 E HN 0.508 nan 8.360 nan 0.000 0.432 70 F N -2.274 117.445 119.950 -0.385 0.000 2.878 70 F HA 0.325 4.852 4.527 -0.000 0.000 0.322 70 F C -1.650 174.044 175.800 -0.176 0.000 1.154 70 F CA -1.116 56.730 58.000 -0.256 0.000 0.896 70 F CB 0.912 39.668 39.000 -0.406 0.000 1.313 70 F HN 0.140 nan 8.300 nan 0.000 0.451 71 T N 4.106 118.433 114.554 -0.379 0.000 2.892 71 T HA 0.501 4.851 4.350 0.000 0.000 0.311 71 T C -2.906 171.615 174.700 -0.299 0.000 1.033 71 T CA -1.088 60.755 62.100 -0.428 0.000 0.991 71 T CB 1.504 70.276 68.868 -0.159 0.000 0.981 71 T HN 0.536 nan 8.240 nan 0.000 0.457 72 P HA 0.282 nan 4.420 nan 0.000 0.275 72 P C -0.152 177.209 177.300 0.101 0.000 1.227 72 P CA -0.197 62.945 63.100 0.069 0.000 0.781 72 P CB 0.979 32.802 31.700 0.204 0.000 0.906 73 T N -1.372 113.291 114.554 0.181 0.000 2.762 73 T HA 0.330 4.680 4.350 0.000 0.000 0.272 73 T C 0.937 175.686 174.700 0.081 0.000 0.982 73 T CA -0.507 61.650 62.100 0.095 0.000 1.013 73 T CB 1.098 70.011 68.868 0.075 0.000 1.309 73 T HN 0.190 nan 8.240 nan 0.000 0.572 74 E N 0.272 120.497 120.200 0.042 0.000 2.230 74 E HA 0.028 4.378 4.350 0.000 0.000 0.192 74 E C 1.723 178.334 176.600 0.019 0.000 0.987 74 E CA 0.879 57.293 56.400 0.023 0.000 0.841 74 E CB 0.061 29.767 29.700 0.010 0.000 0.783 74 E HN 0.802 nan 8.360 nan 0.000 0.481 75 K N -0.084 120.328 120.400 0.020 0.000 2.354 75 K HA 0.145 4.465 4.320 0.000 0.000 0.194 75 K C 0.307 176.902 176.600 -0.008 0.000 1.038 75 K CA -0.074 56.216 56.287 0.005 0.000 1.052 75 K CB 0.514 33.015 32.500 0.000 0.000 0.861 75 K HN -0.229 nan 8.250 nan 0.000 0.535 76 D N 2.816 123.219 120.400 0.006 0.000 2.351 76 D HA 0.107 4.747 4.640 0.000 0.000 0.251 76 D C -0.710 175.516 176.300 -0.123 0.000 1.137 76 D CA 0.195 54.144 54.000 -0.084 0.000 0.879 76 D CB 1.067 41.837 40.800 -0.049 0.000 1.181 76 D HN 0.178 nan 8.370 nan 0.000 0.448 77 E N 1.658 121.705 120.200 -0.255 0.000 2.151 77 E HA 0.305 4.655 4.350 0.000 0.000 0.275 77 E C -0.892 175.552 176.600 -0.259 0.000 0.936 77 E CA -0.661 55.655 56.400 -0.140 0.000 0.777 77 E CB 1.238 30.904 29.700 -0.056 0.000 1.108 77 E HN 0.316 nan 8.360 nan 0.000 0.401 78 Y N 0.974 121.419 120.300 0.241 0.000 2.409 78 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 78 Y C 0.091 176.094 175.900 0.171 0.000 0.973 78 Y CA -0.716 57.498 58.100 0.189 0.000 1.064 78 Y CB 2.172 40.748 38.460 0.194 0.000 1.207 78 Y HN 0.578 nan 8.280 nan 0.000 0.452 79 A N 1.016 123.981 122.820 0.242 0.000 2.593 79 A HA 0.748 5.068 4.320 0.000 0.000 0.290 79 A C -1.703 175.929 177.584 0.079 0.000 1.126 79 A CA -0.757 51.374 52.037 0.157 0.000 0.695 79 A CB 1.211 20.279 19.000 0.114 0.000 1.290 79 A HN 0.823 nan 8.150 nan 0.000 0.414 80 c N 0.523 119.152 118.600 0.049 0.000 2.493 80 c HA 0.878 5.448 4.570 0.000 0.000 0.326 80 c C -0.283 173.789 174.090 -0.029 0.000 1.200 80 c CA -0.497 55.826 56.329 -0.009 0.000 1.739 80 c CB 1.016 43.518 42.510 -0.014 0.000 2.300 80 c HN 0.831 nan 8.230 nan 0.000 0.500 81 R N 4.341 124.797 120.500 -0.073 0.000 2.451 81 R HA 0.684 5.024 4.340 0.000 0.000 0.307 81 R C -1.804 174.418 176.300 -0.130 0.000 0.965 81 R CA -0.234 55.821 56.100 -0.075 0.000 0.865 81 R CB 1.579 31.846 30.300 -0.056 0.000 1.174 81 R HN 0.673 nan 8.270 nan 0.000 0.455 82 V N 4.088 123.930 119.914 -0.120 0.000 2.581 82 V HA 0.466 4.586 4.120 0.000 0.000 0.303 82 V C -0.160 175.868 176.094 -0.109 0.000 1.041 82 V CA -0.889 61.315 62.300 -0.161 0.000 0.907 82 V CB 1.946 33.660 31.823 -0.180 0.000 0.994 82 V HN 0.775 nan 8.190 nan 0.000 0.442 83 N N 1.614 120.247 118.700 -0.112 0.000 2.295 83 N HA 0.487 5.227 4.740 0.000 0.000 0.293 83 N C -1.618 173.887 175.510 -0.008 0.000 1.040 83 N CA -0.500 52.517 53.050 -0.054 0.000 0.840 83 N CB 1.504 39.955 38.487 -0.061 0.000 1.468 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 H N 1.541 120.550 119.070 -0.101 0.000 3.017 84 H HA 0.128 4.684 4.556 -0.000 0.000 0.346 84 H C 0.812 176.122 175.328 -0.030 0.000 1.286 84 H CA -0.511 55.489 56.048 -0.081 0.000 1.120 84 H CB 1.878 31.582 29.762 -0.098 0.000 1.860 84 H HN 0.335 nan 8.280 nan 0.000 0.542 85 V N 0.221 119.922 119.914 -0.355 0.000 2.759 85 V HA -0.133 3.987 4.120 0.000 0.000 0.256 85 V C 1.832 177.928 176.094 0.004 0.000 1.080 85 V CA 2.078 64.283 62.300 -0.157 0.000 1.101 85 V CB -1.407 30.301 31.823 -0.191 0.000 0.698 85 V HN 0.791 nan 8.190 nan 0.000 0.477 86 T N -1.343 113.311 114.554 0.166 0.000 3.163 86 T HA 0.249 4.599 4.350 0.000 0.000 0.260 86 T C 0.500 175.263 174.700 0.107 0.000 1.156 86 T CA 0.322 62.527 62.100 0.175 0.000 1.072 86 T CB -0.684 68.341 68.868 0.263 0.000 0.937 86 T HN 0.469 nan 8.240 nan 0.000 0.528 87 L N 2.207 123.481 121.223 0.085 0.000 2.296 87 L HA 0.385 4.725 4.340 0.000 0.000 0.286 87 L C 1.534 178.417 176.870 0.023 0.000 1.023 87 L CA -0.740 54.128 54.840 0.047 0.000 0.812 87 L CB 1.770 43.853 42.059 0.040 0.000 1.223 87 L HN 0.152 nan 8.230 nan 0.000 0.421 88 S N 1.762 117.473 115.700 0.018 0.000 2.419 88 S HA -0.038 4.432 4.470 0.000 0.000 0.233 88 S C 0.545 175.147 174.600 0.004 0.000 1.016 88 S CA 0.536 58.742 58.200 0.010 0.000 0.974 88 S CB -0.010 63.196 63.200 0.010 0.000 0.786 88 S HN 0.743 nan 8.310 nan 0.000 0.492 89 Q N 0.366 120.169 119.800 0.004 0.000 2.426 89 Q HA 0.407 4.747 4.340 0.000 0.000 0.278 89 Q C -3.192 172.806 176.000 -0.004 0.000 1.007 89 Q CA -2.120 53.682 55.803 -0.002 0.000 0.850 89 Q CB 1.894 30.631 28.738 -0.001 0.000 1.427 89 Q HN 0.049 nan 8.270 nan 0.000 0.391 90 P HA -0.117 nan 4.420 nan 0.000 0.261 90 P C -1.087 176.204 177.300 -0.015 0.000 1.165 90 P CA 0.503 63.591 63.100 -0.020 0.000 0.759 90 P CB 0.434 32.119 31.700 -0.025 0.000 0.772 91 K N 3.727 124.115 120.400 -0.020 0.000 2.185 91 K HA 0.445 4.765 4.320 0.000 0.000 0.269 91 K C -0.548 176.044 176.600 -0.014 0.000 0.987 91 K CA -0.601 55.679 56.287 -0.012 0.000 0.865 91 K CB 0.525 33.018 32.500 -0.012 0.000 1.090 91 K HN 0.413 nan 8.250 nan 0.000 0.450 92 I N 4.032 124.602 120.570 0.000 0.000 2.404 92 I HA 0.257 4.427 4.170 0.000 0.000 0.293 92 I C -0.741 175.392 176.117 0.027 0.000 0.992 92 I CA -1.132 60.173 61.300 0.009 0.000 1.149 92 I CB 2.006 40.014 38.000 0.013 0.000 1.315 92 I HN 0.200 nan 8.210 nan 0.000 0.446 93 V N 6.651 126.590 119.914 0.040 0.000 2.407 93 V HA 0.317 4.437 4.120 0.000 0.000 0.291 93 V C 0.107 176.267 176.094 0.109 0.000 1.018 93 V CA -0.890 61.452 62.300 0.070 0.000 0.842 93 V CB 1.485 33.352 31.823 0.073 0.000 0.996 93 V HN 0.654 nan 8.190 nan 0.000 0.426 94 K N 2.727 123.201 120.400 0.122 0.000 2.168 94 K HA 0.251 4.571 4.320 0.000 0.000 0.258 94 K C -0.631 176.129 176.600 0.267 0.000 1.010 94 K CA -0.513 55.877 56.287 0.173 0.000 0.929 94 K CB 1.146 33.721 32.500 0.125 0.000 0.998 94 K HN 0.639 nan 8.250 nan 0.000 0.479 95 W N 2.793 124.159 121.300 0.109 0.000 2.316 95 W HA 0.115 4.775 4.660 0.000 0.000 0.311 95 W C -0.687 175.907 176.519 0.125 0.000 1.217 95 W CA -0.575 56.847 57.345 0.128 0.000 1.199 95 W CB 0.539 30.092 29.460 0.154 0.000 1.202 95 W HN 0.401 nan 8.180 nan 0.000 0.528 96 D N 5.436 125.794 120.400 -0.070 0.000 2.441 96 D HA 0.143 4.783 4.640 0.000 0.000 0.231 96 D C 1.376 177.384 176.300 -0.486 0.000 1.073 96 D CA -0.520 53.333 54.000 -0.246 0.000 0.850 96 D CB 0.866 41.644 40.800 -0.036 0.000 1.062 96 D HN 0.615 nan 8.370 nan 0.000 0.524 97 R N 2.232 122.258 120.500 -0.790 0.000 2.397 97 R HA -0.089 4.251 4.340 0.000 0.000 0.213 97 R C -0.111 176.090 176.300 -0.165 0.000 1.102 97 R CA 1.005 56.712 56.100 -0.654 0.000 1.040 97 R CB 0.024 29.944 30.300 -0.634 0.000 0.844 97 R HN 0.257 nan 8.270 nan 0.000 0.478 98 D N 0.955 121.292 120.400 -0.104 0.000 2.805 98 D HA 0.038 4.678 4.640 0.000 0.000 0.271 98 D C 1.228 177.560 176.300 0.054 0.000 1.166 98 D CA 0.217 54.211 54.000 -0.009 0.000 1.004 98 D CB -0.337 40.452 40.800 -0.019 0.000 1.136 98 D HN 0.089 nan 8.370 nan 0.000 0.444 99 M N 0.000 119.631 119.600 0.052 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.353 55.300 0.089 0.000 0.988 99 M CB 0.000 32.656 32.600 0.094 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411