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 3bp4_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 0.009 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.606 32.600 0.009 0.000 1.302 1 I N 1.734 122.299 120.570 -0.009 0.000 2.634 1 I HA 0.388 4.575 4.170 0.029 0.000 0.284 1 I C -0.354 175.803 176.117 0.066 0.000 1.124 1 I CA 0.543 61.845 61.300 0.002 0.000 1.417 1 I CB 0.617 38.586 38.000 -0.051 0.000 1.396 1 I HN 0.627 nan 8.210 nan 0.000 0.571 2 Q N 5.221 125.081 119.800 0.099 0.000 2.331 2 Q HA 0.631 4.989 4.340 0.029 0.000 0.272 2 Q C -1.233 174.882 176.000 0.193 0.000 1.062 2 Q CA -0.886 55.029 55.803 0.186 0.000 0.806 2 Q CB 2.659 31.492 28.738 0.158 0.000 1.312 2 Q HN 0.658 nan 8.270 nan 0.000 0.431 3 R N 0.729 121.395 120.500 0.277 0.000 2.513 3 R HA 0.427 4.785 4.340 0.029 0.000 0.301 3 R C -0.662 175.770 176.300 0.221 0.000 0.968 3 R CA -0.508 55.723 56.100 0.217 0.000 0.872 3 R CB 2.257 32.674 30.300 0.194 0.000 1.177 3 R HN 0.405 nan 8.270 nan 0.000 0.444 4 T N 3.759 118.399 114.554 0.144 0.000 2.910 4 T HA 0.305 4.673 4.350 0.029 0.000 0.293 4 T C -2.157 172.555 174.700 0.019 0.000 1.015 4 T CA -1.886 60.256 62.100 0.071 0.000 1.094 4 T CB 0.672 69.592 68.868 0.086 0.000 0.968 4 T HN 0.308 nan 8.240 nan 0.000 0.521 5 P HA 0.153 nan 4.420 nan 0.000 0.267 5 P C -0.637 176.666 177.300 0.006 0.000 1.205 5 P CA -0.116 62.956 63.100 -0.047 0.000 0.765 5 P CB 0.363 31.882 31.700 -0.302 0.000 0.828 6 K N 3.060 123.493 120.400 0.056 0.000 2.295 6 K HA 0.397 4.735 4.320 0.029 0.000 0.270 6 K C 0.180 176.798 176.600 0.030 0.000 1.011 6 K CA -0.099 56.216 56.287 0.046 0.000 0.953 6 K CB 0.296 32.833 32.500 0.061 0.000 0.956 6 K HN 0.449 nan 8.250 nan 0.000 0.477 7 I N 2.287 122.889 120.570 0.053 0.000 2.500 7 I HA 0.145 4.333 4.170 0.029 0.000 0.286 7 I C -0.813 175.390 176.117 0.143 0.000 1.063 7 I CA -0.615 60.728 61.300 0.073 0.000 1.062 7 I CB 1.913 39.935 38.000 0.036 0.000 1.223 7 I HN 0.418 nan 8.210 nan 0.000 0.435 8 Q N 4.924 124.869 119.800 0.243 0.000 2.331 8 Q HA 0.618 4.976 4.340 0.029 0.000 0.267 8 Q C -1.208 175.074 176.000 0.469 0.000 1.006 8 Q CA -0.743 55.264 55.803 0.340 0.000 0.818 8 Q CB 3.707 32.642 28.738 0.328 0.000 1.276 8 Q HN 0.485 nan 8.270 nan 0.000 0.450 9 V N 5.027 125.194 119.914 0.422 0.000 2.448 9 V HA 0.750 4.887 4.120 0.029 0.000 0.295 9 V C -1.766 174.651 176.094 0.539 0.000 1.025 9 V CA -0.224 62.286 62.300 0.350 0.000 0.859 9 V CB 0.805 32.758 31.823 0.216 0.000 0.988 9 V HN 0.770 nan 8.190 nan 0.000 0.431 10 Y N 2.440 122.848 120.300 0.180 0.000 2.741 10 Y HA 0.769 5.335 4.550 0.027 0.000 0.339 10 Y C -0.620 175.315 175.900 0.059 0.000 1.226 10 Y CA -0.760 57.505 58.100 0.276 0.000 1.072 10 Y CB 0.679 39.269 38.460 0.217 0.000 1.331 10 Y HN 0.646 nan 8.280 nan 0.000 0.453 11 S N 0.853 116.738 115.700 0.308 0.000 2.608 11 S HA 0.463 4.951 4.470 0.029 0.000 0.291 11 S C 0.733 175.452 174.600 0.199 0.000 1.146 11 S CA -0.592 57.698 58.200 0.150 0.000 1.043 11 S CB 2.268 65.691 63.200 0.372 0.000 1.037 11 S HN 1.007 nan 8.310 nan 0.000 0.520 12 R N 0.656 121.203 120.500 0.078 0.000 2.073 12 R HA -0.073 4.285 4.340 0.029 0.000 0.234 12 R C 0.110 176.304 176.300 -0.178 0.000 1.134 12 R CA 1.289 57.344 56.100 -0.076 0.000 0.952 12 R CB -0.163 30.008 30.300 -0.215 0.000 0.850 12 R HN 0.764 nan 8.270 nan 0.000 0.433 13 H N -0.426 118.757 119.070 0.188 0.000 2.616 13 H HA 0.340 4.914 4.556 0.030 0.000 0.353 13 H C -2.290 173.143 175.328 0.175 0.000 1.170 13 H CA -2.760 53.378 56.048 0.149 0.000 1.212 13 H CB 1.249 31.081 29.762 0.118 0.000 1.653 13 H HN 0.055 nan 8.280 nan 0.000 0.537 14 P HA 0.022 nan 4.420 nan 0.000 0.265 14 P C -0.613 176.823 177.300 0.228 0.000 1.187 14 P CA -0.012 63.219 63.100 0.218 0.000 0.766 14 P CB 0.394 32.183 31.700 0.149 0.000 0.820 15 A N 2.723 125.703 122.820 0.266 0.000 2.409 15 A HA 0.251 4.588 4.320 0.029 0.000 0.262 15 A C 0.157 177.831 177.584 0.149 0.000 1.113 15 A CA 0.010 52.213 52.037 0.276 0.000 0.790 15 A CB -0.179 19.109 19.000 0.479 0.000 1.046 15 A HN 0.583 nan 8.150 nan 0.000 0.496 16 E N 2.875 123.126 120.200 0.085 0.000 2.255 16 E HA 0.152 4.520 4.350 0.029 0.000 0.256 16 E C -0.927 175.678 176.600 0.010 0.000 0.887 16 E CA -0.815 55.610 56.400 0.042 0.000 0.782 16 E CB 0.627 30.341 29.700 0.022 0.000 1.214 16 E HN 0.776 nan 8.360 nan 0.000 0.417 17 N N 1.901 120.617 118.700 0.027 0.000 2.225 17 N HA -0.054 4.703 4.740 0.029 0.000 0.257 17 N C 1.011 176.512 175.510 -0.015 0.000 1.252 17 N CA 1.730 54.789 53.050 0.015 0.000 0.833 17 N CB 0.651 39.157 38.487 0.033 0.000 1.068 17 N HN 0.905 nan 8.380 nan 0.000 0.468 18 G N 0.798 109.577 108.800 -0.034 0.000 2.175 18 G HA2 -0.340 3.637 3.960 0.029 0.000 0.265 18 G HA3 -0.340 3.637 3.960 0.029 0.000 0.265 18 G C 0.209 175.069 174.900 -0.067 0.000 0.979 18 G CA 0.854 45.927 45.100 -0.045 0.000 0.663 18 G HN 0.683 nan 8.290 nan 0.000 0.533 19 K N 0.694 121.040 120.400 -0.090 0.000 2.274 19 K HA 0.572 4.909 4.320 0.029 0.000 0.262 19 K C 0.527 177.033 176.600 -0.157 0.000 0.961 19 K CA -0.165 56.064 56.287 -0.096 0.000 0.833 19 K CB 1.120 33.580 32.500 -0.067 0.000 1.102 19 K HN 0.118 nan 8.250 nan 0.000 0.436 20 S N 3.109 118.725 115.700 -0.141 0.000 2.568 20 S HA 0.134 4.622 4.470 0.029 0.000 0.282 20 S C -0.307 174.208 174.600 -0.142 0.000 1.338 20 S CA -0.104 57.989 58.200 -0.179 0.000 1.045 20 S CB 0.305 63.426 63.200 -0.132 0.000 0.873 20 S HN 0.836 nan 8.310 nan 0.000 0.516 21 N N 1.059 119.651 118.700 -0.179 0.000 3.449 21 N HA 0.431 5.188 4.740 0.029 0.000 0.312 21 N C -2.165 173.333 175.510 -0.020 0.000 1.557 21 N CA -0.494 52.588 53.050 0.052 0.000 0.864 21 N CB 0.547 39.022 38.487 -0.020 0.000 1.799 21 N HN 0.507 nan 8.380 nan 0.000 0.554 22 F N 0.869 120.964 119.950 0.242 0.000 2.540 22 F HA 0.523 5.067 4.527 0.028 0.000 0.317 22 F C -0.053 175.694 175.800 -0.088 0.000 1.104 22 F CA -0.723 57.354 58.000 0.129 0.000 0.913 22 F CB 1.614 40.623 39.000 0.015 0.000 1.170 22 F HN 0.241 nan 8.300 nan 0.000 0.450 23 L N 4.677 125.670 121.223 -0.384 0.000 2.275 23 L HA 0.520 4.878 4.340 0.029 0.000 0.288 23 L C -0.897 175.709 176.870 -0.440 0.000 1.046 23 L CA -0.147 54.133 54.840 -0.933 0.000 0.805 23 L CB 0.357 41.401 42.059 -1.692 0.000 1.193 23 L HN 0.454 nan 8.230 nan 0.000 0.426 24 N N 3.588 121.966 118.700 -0.537 0.000 2.321 24 N HA 0.411 5.169 4.740 0.029 0.000 0.299 24 N C -1.464 173.815 175.510 -0.385 0.000 1.048 24 N CA -0.324 52.449 53.050 -0.462 0.000 0.836 24 N CB 1.886 39.813 38.487 -0.933 0.000 1.269 24 N HN 0.630 nan 8.380 nan 0.000 0.486 25 c N 3.487 122.052 118.600 -0.058 0.000 2.322 25 c HA 0.468 5.055 4.570 0.029 0.000 0.324 25 c C -1.050 173.229 174.090 0.315 0.000 1.249 25 c CA -0.719 55.667 56.329 0.094 0.000 1.453 25 c CB -1.093 41.452 42.510 0.058 0.000 2.145 25 c HN 0.670 nan 8.230 nan 0.000 0.466 26 Y N 6.651 127.111 120.300 0.266 0.000 2.342 26 Y HA 0.593 5.163 4.550 0.034 0.000 0.338 26 Y C -0.189 175.881 175.900 0.283 0.000 0.965 26 Y CA -0.721 57.577 58.100 0.331 0.000 1.159 26 Y CB 1.340 40.053 38.460 0.421 0.000 1.157 26 Y HN 0.673 nan 8.280 nan 0.000 0.486 27 V N 3.691 123.586 119.914 -0.030 0.000 2.417 27 V HA 0.941 5.079 4.120 0.029 0.000 0.291 27 V C -0.541 175.562 176.094 0.016 0.000 1.024 27 V CA -0.237 62.043 62.300 -0.035 0.000 0.861 27 V CB 0.813 32.609 31.823 -0.046 0.000 0.985 27 V HN 0.849 nan 8.190 nan 0.000 0.436 28 S N 1.972 117.715 115.700 0.071 0.000 2.638 28 S HA 0.851 5.338 4.470 0.029 0.000 0.274 28 S C 0.579 175.319 174.600 0.234 0.000 1.157 28 S CA 0.008 58.269 58.200 0.103 0.000 0.826 28 S CB 1.258 64.323 63.200 -0.224 0.000 1.139 28 S HN 2.655 nan 8.310 nan 0.000 0.474 29 G N 0.376 109.251 108.800 0.125 0.000 2.160 29 G HA2 -0.168 3.809 3.960 0.029 0.000 0.251 29 G HA3 -0.168 3.809 3.960 0.029 0.000 0.251 29 G C -0.275 174.719 174.900 0.158 0.000 1.008 29 G CA 0.612 45.778 45.100 0.110 0.000 0.724 29 G HN 1.693 nan 8.290 nan 0.000 0.514 30 F N -0.965 119.044 119.950 0.097 0.000 2.523 30 F HA 0.924 5.468 4.527 0.028 0.000 0.329 30 F C -0.029 175.946 175.800 0.292 0.000 1.061 30 F CA -2.051 55.989 58.000 0.066 0.000 0.967 30 F CB 1.566 40.427 39.000 -0.230 0.000 1.218 30 F HN 0.164 nan 8.300 nan 0.000 0.480 31 H N 1.414 120.732 119.070 0.413 0.000 3.123 31 H HA 0.328 4.899 4.556 0.025 0.000 0.346 31 H C -3.002 172.612 175.328 0.477 0.000 1.138 31 H CA -1.413 54.897 56.048 0.437 0.000 1.273 31 H CB 3.233 33.123 29.762 0.214 0.000 1.926 31 H HN 0.488 nan 8.280 nan 0.000 0.524 32 P HA 0.031 nan 4.420 nan 0.000 0.286 32 P C 0.603 178.054 177.300 0.252 0.000 1.293 32 P CA -0.120 63.149 63.100 0.281 0.000 0.770 32 P CB 0.958 32.760 31.700 0.171 0.000 1.206 33 S N -2.615 112.985 115.700 -0.166 0.000 2.496 33 S HA 0.014 4.501 4.470 0.029 0.000 0.224 33 S C 0.501 175.120 174.600 0.031 0.000 0.996 33 S CA 0.116 58.065 58.200 -0.419 0.000 0.927 33 S CB -0.712 61.698 63.200 -1.316 0.000 0.774 33 S HN 0.298 nan 8.310 nan 0.000 0.524 34 D N 1.675 122.084 120.400 0.014 0.000 2.383 34 D HA 0.515 5.173 4.640 0.029 0.000 0.252 34 D C -0.519 175.819 176.300 0.063 0.000 1.166 34 D CA 0.335 54.336 54.000 0.002 0.000 0.879 34 D CB 1.048 41.821 40.800 -0.045 0.000 1.164 34 D HN 0.398 nan 8.370 nan 0.000 0.462 35 I N 0.824 121.396 120.570 0.003 0.000 2.918 35 I HA 0.209 4.396 4.170 0.029 0.000 0.301 35 I C -1.373 174.677 176.117 -0.111 0.000 1.312 35 I CA -0.659 60.599 61.300 -0.070 0.000 1.007 35 I CB 2.362 40.184 38.000 -0.297 0.000 1.281 35 I HN 0.107 nan 8.210 nan 0.000 0.440 36 E N 5.031 125.139 120.200 -0.154 0.000 2.199 36 E HA 0.641 5.008 4.350 0.029 0.000 0.265 36 E C -1.880 174.541 176.600 -0.300 0.000 0.882 36 E CA -0.649 55.643 56.400 -0.181 0.000 0.759 36 E CB 2.112 31.739 29.700 -0.121 0.000 1.148 36 E HN 0.387 nan 8.360 nan 0.000 0.412 37 V N 4.672 124.299 119.914 -0.479 0.000 2.531 37 V HA 0.362 4.499 4.120 0.029 0.000 0.301 37 V C -0.760 175.042 176.094 -0.487 0.000 1.034 37 V CA -0.877 61.026 62.300 -0.661 0.000 0.865 37 V CB 1.918 32.909 31.823 -1.387 0.000 0.995 37 V HN 0.690 nan 8.190 nan 0.000 0.424 38 D N 4.062 124.295 120.400 -0.279 0.000 2.457 38 D HA 0.597 5.254 4.640 0.029 0.000 0.240 38 D C -0.667 175.563 176.300 -0.116 0.000 1.041 38 D CA -0.334 53.570 54.000 -0.160 0.000 0.861 38 D CB 2.925 43.666 40.800 -0.097 0.000 1.394 38 D HN 0.290 nan 8.370 nan 0.000 0.473 39 L N 1.566 122.750 121.223 -0.066 0.000 2.309 39 L HA 0.475 4.833 4.340 0.029 0.000 0.282 39 L C -0.267 176.604 176.870 0.001 0.000 1.036 39 L CA -0.693 54.126 54.840 -0.035 0.000 0.806 39 L CB 1.038 43.070 42.059 -0.045 0.000 1.220 39 L HN 0.109 nan 8.230 nan 0.000 0.429 40 L N 3.670 124.911 121.223 0.030 0.000 2.346 40 L HA 0.529 4.886 4.340 0.029 0.000 0.276 40 L C -0.280 176.615 176.870 0.043 0.000 1.006 40 L CA -0.610 54.245 54.840 0.026 0.000 0.817 40 L CB 2.011 44.074 42.059 0.007 0.000 1.272 40 L HN 0.514 nan 8.230 nan 0.000 0.421 41 K N 3.492 123.878 120.400 -0.023 0.000 2.339 41 K HA 0.257 4.595 4.320 0.029 0.000 0.264 41 K C -0.384 176.108 176.600 -0.181 0.000 0.986 41 K CA -0.483 55.679 56.287 -0.210 0.000 0.866 41 K CB 0.607 33.057 32.500 -0.084 0.000 1.103 41 K HN 0.627 nan 8.250 nan 0.000 0.441 42 N N 3.346 121.909 118.700 -0.229 0.000 2.714 42 N HA -0.225 4.532 4.740 0.029 0.000 0.252 42 N C 0.555 176.024 175.510 -0.067 0.000 1.014 42 N CA 1.451 54.427 53.050 -0.123 0.000 0.735 42 N CB -1.196 37.227 38.487 -0.107 0.000 0.924 42 N HN 1.114 nan 8.380 nan 0.000 0.540 43 G N -1.645 107.123 108.800 -0.053 0.000 2.205 43 G HA2 -0.326 3.652 3.960 0.029 0.000 0.261 43 G HA3 -0.326 3.652 3.960 0.029 0.000 0.261 43 G C -0.108 174.778 174.900 -0.024 0.000 0.980 43 G CA 0.776 45.859 45.100 -0.028 0.000 0.632 43 G HN 0.468 nan 8.290 nan 0.000 0.533 44 E N 0.016 120.199 120.200 -0.028 0.000 2.212 44 E HA 0.490 4.858 4.350 0.029 0.000 0.270 44 E C 0.370 176.963 176.600 -0.011 0.000 0.956 44 E CA -0.974 55.415 56.400 -0.018 0.000 0.825 44 E CB 1.330 31.020 29.700 -0.017 0.000 1.167 44 E HN 0.457 nan 8.360 nan 0.000 0.400 45 R N 2.262 122.757 120.500 -0.009 0.000 2.389 45 R HA 0.267 4.625 4.340 0.029 0.000 0.295 45 R C -0.112 176.190 176.300 0.005 0.000 1.075 45 R CA -0.303 55.794 56.100 -0.006 0.000 1.005 45 R CB 0.250 30.542 30.300 -0.014 0.000 0.987 45 R HN 0.462 nan 8.270 nan 0.000 0.452 46 I N 3.733 124.311 120.570 0.014 0.000 2.474 46 I HA 0.077 4.265 4.170 0.029 0.000 0.287 46 I C 0.523 176.648 176.117 0.014 0.000 1.048 46 I CA -0.032 61.283 61.300 0.025 0.000 1.383 46 I CB 1.269 39.292 38.000 0.039 0.000 1.412 46 I HN 0.588 nan 8.210 nan 0.000 0.531 47 E N 5.259 125.467 120.200 0.014 0.000 2.283 47 E HA 0.267 4.635 4.350 0.029 0.000 0.267 47 E C -0.214 176.389 176.600 0.006 0.000 1.045 47 E CA -0.747 55.659 56.400 0.009 0.000 0.884 47 E CB 0.721 30.426 29.700 0.008 0.000 1.106 47 E HN 0.392 nan 8.360 nan 0.000 0.408 48 K N -0.978 119.424 120.400 0.004 0.000 3.209 48 K HA -0.164 4.174 4.320 0.029 0.000 0.289 48 K C -0.472 176.110 176.600 -0.030 0.000 1.191 48 K CA 0.076 56.358 56.287 -0.007 0.000 0.851 48 K CB -1.892 30.605 32.500 -0.006 0.000 1.242 48 K HN 0.255 nan 8.250 nan 0.000 0.480 49 V N 2.014 121.917 119.914 -0.018 0.000 2.673 49 V HA -0.055 4.082 4.120 0.029 0.000 0.303 49 V C 1.086 177.117 176.094 -0.105 0.000 1.046 49 V CA 0.724 62.996 62.300 -0.047 0.000 1.126 49 V CB 0.782 32.626 31.823 0.035 0.000 0.934 49 V HN 0.135 nan 8.190 nan 0.000 0.487 50 E N 3.440 123.413 120.200 -0.379 0.000 2.222 50 E HA 0.652 5.020 4.350 0.029 0.000 0.267 50 E C -1.041 175.181 176.600 -0.629 0.000 0.963 50 E CA -0.676 55.392 56.400 -0.553 0.000 0.837 50 E CB 2.044 31.278 29.700 -0.777 0.000 1.183 50 E HN 0.976 nan 8.360 nan 0.000 0.403 51 H N -2.477 116.323 119.070 -0.449 0.000 2.980 51 H HA 0.410 4.985 4.556 0.032 0.000 0.367 51 H C -0.686 174.579 175.328 -0.106 0.000 1.206 51 H CA -1.053 54.738 56.048 -0.429 0.000 1.126 51 H CB 0.878 29.991 29.762 -1.083 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.552 52 S N 0.626 116.379 115.700 0.089 0.000 2.608 52 S HA 0.127 4.614 4.470 0.029 0.000 0.261 52 S C -0.275 174.379 174.600 0.089 0.000 1.314 52 S CA -0.759 57.497 58.200 0.093 0.000 0.992 52 S CB 0.487 63.780 63.200 0.156 0.000 0.935 52 S HN 0.671 nan 8.310 nan 0.000 0.564 53 D N 0.792 121.218 120.400 0.044 0.000 2.345 53 D HA 0.204 4.861 4.640 0.029 0.000 0.247 53 D C 0.144 176.464 176.300 0.034 0.000 1.108 53 D CA -0.388 53.641 54.000 0.048 0.000 0.894 53 D CB 0.667 41.475 40.800 0.014 0.000 1.203 53 D HN 0.483 nan 8.370 nan 0.000 0.430 54 L N 2.032 123.278 121.223 0.039 0.000 2.640 54 L HA 0.007 4.365 4.340 0.029 0.000 0.280 54 L C 0.224 177.080 176.870 -0.022 0.000 1.229 54 L CA 1.155 56.000 54.840 0.009 0.000 0.919 54 L CB 0.052 42.109 42.059 -0.003 0.000 1.168 54 L HN 0.300 nan 8.230 nan 0.000 0.496 55 S N 3.582 119.176 115.700 -0.178 0.000 2.705 55 S HA 0.875 5.362 4.470 0.029 0.000 0.280 55 S C -1.218 173.168 174.600 -0.357 0.000 1.174 55 S CA -0.408 57.592 58.200 -0.335 0.000 0.823 55 S CB 0.897 63.800 63.200 -0.496 0.000 1.162 55 S HN 0.563 nan 8.310 nan 0.000 0.487 56 F N -0.613 119.176 119.950 -0.269 0.000 2.662 56 F HA 0.847 5.391 4.527 0.029 0.000 0.312 56 F C -0.262 175.591 175.800 0.088 0.000 1.113 56 F CA -0.886 57.024 58.000 -0.151 0.000 0.951 56 F CB 0.877 39.699 39.000 -0.297 0.000 1.344 56 F HN 0.397 nan 8.300 nan 0.000 0.462 57 S N 0.419 116.325 115.700 0.344 0.000 2.713 57 S HA 0.330 4.818 4.470 0.029 0.000 0.277 57 S C 0.862 175.480 174.600 0.030 0.000 1.168 57 S CA -0.874 57.434 58.200 0.179 0.000 0.994 57 S CB 1.268 64.546 63.200 0.130 0.000 1.054 57 S HN 0.709 nan 8.310 nan 0.000 0.555 58 K N 0.959 121.311 120.400 -0.079 0.000 2.209 58 K HA -0.120 4.217 4.320 0.029 0.000 0.204 58 K C 0.859 177.243 176.600 -0.361 0.000 1.048 58 K CA 1.466 57.620 56.287 -0.223 0.000 0.940 58 K CB -0.209 32.197 32.500 -0.156 0.000 0.729 58 K HN 0.603 nan 8.250 nan 0.000 0.451 59 D N -1.485 118.797 120.400 -0.196 0.000 2.319 59 D HA -0.115 4.543 4.640 0.029 0.000 0.230 59 D C -0.163 176.127 176.300 -0.017 0.000 1.094 59 D CA -0.102 53.816 54.000 -0.137 0.000 0.856 59 D CB -0.387 40.405 40.800 -0.015 0.000 0.915 59 D HN 0.379 nan 8.370 nan 0.000 0.517 60 W N -0.034 121.236 121.300 -0.049 0.000 1.440 60 W HA -0.295 4.381 4.660 0.026 0.000 0.242 60 W C 0.558 176.868 176.519 -0.348 0.000 0.991 60 W CA 0.547 57.742 57.345 -0.250 0.000 0.407 60 W CB -2.330 26.932 29.460 -0.329 0.000 1.999 60 W HN 0.194 nan 8.180 nan 0.000 1.219 61 S N 0.797 116.500 115.700 0.005 0.000 2.585 61 S HA 0.549 5.036 4.470 0.029 0.000 0.273 61 S C -0.162 174.273 174.600 -0.276 0.000 1.339 61 S CA -0.476 57.671 58.200 -0.089 0.000 1.028 61 S CB 0.807 64.019 63.200 0.021 0.000 0.906 61 S HN 0.063 nan 8.310 nan 0.000 0.528 62 F N 1.190 120.939 119.950 -0.334 0.000 2.378 62 F HA 0.589 5.130 4.527 0.024 0.000 0.325 62 F C 0.161 175.642 175.800 -0.532 0.000 1.097 62 F CA -0.645 57.022 58.000 -0.555 0.000 1.079 62 F CB 0.877 39.271 39.000 -1.011 0.000 1.240 62 F HN 0.749 nan 8.300 nan 0.000 0.519 63 Y N -0.530 119.761 120.300 -0.016 0.000 2.544 63 Y HA 0.829 5.394 4.550 0.027 0.000 0.342 63 Y C -2.026 174.027 175.900 0.255 0.000 1.062 63 Y CA -1.808 56.349 58.100 0.094 0.000 1.023 63 Y CB 1.054 39.559 38.460 0.074 0.000 1.308 63 Y HN 0.450 nan 8.280 nan 0.000 0.457 64 L N 3.581 125.100 121.223 0.492 0.000 2.424 64 L HA 0.609 4.967 4.340 0.029 0.000 0.258 64 L C -1.598 175.577 176.870 0.508 0.000 0.995 64 L CA -1.122 53.976 54.840 0.431 0.000 0.821 64 L CB 2.595 44.876 42.059 0.371 0.000 1.383 64 L HN 0.739 nan 8.230 nan 0.000 0.410 65 L N 1.626 123.112 121.223 0.438 0.000 2.333 65 L HA 0.570 4.927 4.340 0.029 0.000 0.280 65 L C -1.462 175.594 176.870 0.310 0.000 1.004 65 L CA 0.027 55.140 54.840 0.456 0.000 0.820 65 L CB 1.151 43.437 42.059 0.379 0.000 1.247 65 L HN 0.275 nan 8.230 nan 0.000 0.416 66 Y N 5.244 125.725 120.300 0.302 0.000 2.360 66 Y HA 0.645 5.214 4.550 0.033 0.000 0.337 66 Y C -0.666 175.361 175.900 0.212 0.000 1.039 66 Y CA -0.190 58.033 58.100 0.204 0.000 1.109 66 Y CB 1.530 40.034 38.460 0.073 0.000 1.201 66 Y HN 0.589 nan 8.280 nan 0.000 0.458 67 Y N -0.934 119.442 120.300 0.128 0.000 2.609 67 Y HA 0.778 5.345 4.550 0.028 0.000 0.336 67 Y C -1.017 174.935 175.900 0.087 0.000 1.129 67 Y CA -1.275 56.858 58.100 0.055 0.000 1.040 67 Y CB 1.804 40.283 38.460 0.031 0.000 1.310 67 Y HN 0.534 nan 8.280 nan 0.000 0.460 68 T N 1.103 115.770 114.554 0.189 0.000 2.885 68 T HA 0.260 4.627 4.350 0.029 0.000 0.322 68 T C -1.551 173.166 174.700 0.027 0.000 1.387 68 T CA -0.731 61.431 62.100 0.103 0.000 1.041 68 T CB 1.425 70.274 68.868 -0.032 0.000 1.287 68 T HN 0.751 nan 8.240 nan 0.000 0.491 69 E N 2.338 122.440 120.200 -0.164 0.000 2.452 69 E HA 0.348 4.716 4.350 0.029 0.000 0.261 69 E C -0.537 175.988 176.600 -0.125 0.000 0.987 69 E CA 0.571 56.675 56.400 -0.494 0.000 0.926 69 E CB 0.277 29.759 29.700 -0.364 0.000 0.934 69 E HN 0.477 nan 8.360 nan 0.000 0.452 70 F N -1.107 118.589 119.950 -0.424 0.000 2.693 70 F HA 0.423 4.969 4.527 0.032 0.000 0.309 70 F C -1.160 174.480 175.800 -0.267 0.000 1.129 70 F CA -1.277 56.526 58.000 -0.329 0.000 0.948 70 F CB 1.145 39.843 39.000 -0.505 0.000 1.315 70 F HN 0.001 nan 8.300 nan 0.000 0.447 71 T N 4.555 118.837 114.554 -0.455 0.000 2.912 71 T HA 0.478 4.846 4.350 0.029 0.000 0.326 71 T C -2.811 171.604 174.700 -0.474 0.000 1.080 71 T CA -1.092 60.718 62.100 -0.484 0.000 1.000 71 T CB 1.204 69.951 68.868 -0.202 0.000 1.008 71 T HN 0.466 nan 8.240 nan 0.000 0.473 72 P HA 0.379 nan 4.420 nan 0.000 0.274 72 P C -0.296 177.018 177.300 0.023 0.000 1.231 72 P CA -0.244 62.716 63.100 -0.233 0.000 0.790 72 P CB 0.839 32.455 31.700 -0.141 0.000 0.951 73 T N -3.189 111.474 114.554 0.182 0.000 2.804 73 T HA 0.259 4.627 4.350 0.029 0.000 0.290 73 T C 0.953 175.742 174.700 0.148 0.000 1.099 73 T CA -0.667 61.508 62.100 0.125 0.000 1.011 73 T CB 1.532 70.459 68.868 0.098 0.000 1.291 73 T HN 0.389 nan 8.240 nan 0.000 0.523 74 E N 0.517 120.773 120.200 0.092 0.000 2.077 74 E HA -0.184 4.184 4.350 0.029 0.000 0.193 74 E C 1.704 178.354 176.600 0.083 0.000 0.989 74 E CA 1.676 58.122 56.400 0.076 0.000 0.800 74 E CB 0.004 29.731 29.700 0.045 0.000 0.746 74 E HN 0.708 nan 8.360 nan 0.000 0.452 75 K N -0.436 120.011 120.400 0.078 0.000 2.313 75 K HA 0.108 4.446 4.320 0.029 0.000 0.197 75 K C 0.317 176.952 176.600 0.059 0.000 1.061 75 K CA -0.002 56.319 56.287 0.056 0.000 0.980 75 K CB 0.236 32.756 32.500 0.034 0.000 0.888 75 K HN -0.150 nan 8.250 nan 0.000 0.502 76 D N 3.079 123.527 120.400 0.081 0.000 2.458 76 D HA 0.033 4.690 4.640 0.029 0.000 0.243 76 D C -0.585 175.731 176.300 0.027 0.000 1.146 76 D CA 0.580 54.584 54.000 0.008 0.000 0.877 76 D CB 0.831 41.652 40.800 0.036 0.000 1.176 76 D HN 0.227 nan 8.370 nan 0.000 0.461 77 E N 1.606 121.736 120.200 -0.118 0.000 2.175 77 E HA 0.332 4.699 4.350 0.029 0.000 0.278 77 E C -0.763 175.706 176.600 -0.217 0.000 0.969 77 E CA -0.606 55.786 56.400 -0.014 0.000 0.796 77 E CB 1.245 30.947 29.700 0.004 0.000 1.104 77 E HN 0.342 nan 8.360 nan 0.000 0.395 78 Y N 0.592 121.057 120.300 0.274 0.000 2.524 78 Y HA 0.701 5.268 4.550 0.028 0.000 0.344 78 Y C 0.128 176.133 175.900 0.175 0.000 1.012 78 Y CA -0.687 57.520 58.100 0.179 0.000 1.068 78 Y CB 2.239 40.763 38.460 0.107 0.000 1.249 78 Y HN 0.610 nan 8.280 nan 0.000 0.468 79 A N 0.412 123.369 122.820 0.228 0.000 2.588 79 A HA 0.716 5.053 4.320 0.029 0.000 0.290 79 A C -1.896 175.731 177.584 0.072 0.000 1.136 79 A CA -0.743 51.385 52.037 0.151 0.000 0.681 79 A CB 1.181 20.238 19.000 0.095 0.000 1.282 79 A HN 0.840 nan 8.150 nan 0.000 0.421 80 c N 0.442 119.070 118.600 0.046 0.000 2.441 80 c HA 0.845 5.433 4.570 0.029 0.000 0.318 80 c C -0.214 173.859 174.090 -0.028 0.000 1.222 80 c CA -0.457 55.865 56.329 -0.011 0.000 1.474 80 c CB 0.620 43.126 42.510 -0.007 0.000 2.125 80 c HN 0.917 nan 8.230 nan 0.000 0.479 81 R N 4.518 124.979 120.500 -0.066 0.000 2.387 81 R HA 0.785 5.143 4.340 0.029 0.000 0.314 81 R C -1.671 174.556 176.300 -0.122 0.000 0.958 81 R CA -0.345 55.712 56.100 -0.071 0.000 0.846 81 R CB 1.480 31.745 30.300 -0.060 0.000 1.147 81 R HN 0.662 nan 8.270 nan 0.000 0.447 82 V N 4.439 124.287 119.914 -0.110 0.000 2.487 82 V HA 0.370 4.507 4.120 0.029 0.000 0.298 82 V C -0.652 175.379 176.094 -0.104 0.000 1.028 82 V CA -0.936 61.275 62.300 -0.149 0.000 0.860 82 V CB 1.760 33.489 31.823 -0.158 0.000 0.991 82 V HN 0.723 nan 8.190 nan 0.000 0.427 83 N N 2.626 121.262 118.700 -0.108 0.000 2.314 83 N HA 0.534 5.292 4.740 0.029 0.000 0.304 83 N C -1.236 174.268 175.510 -0.010 0.000 1.073 83 N CA -0.402 52.616 53.050 -0.054 0.000 0.822 83 N CB 1.605 40.058 38.487 -0.057 0.000 1.280 83 N HN 0.899 nan 8.380 nan 0.000 0.489 84 H N 1.569 120.576 119.070 -0.105 0.000 3.037 84 H HA 0.195 4.758 4.556 0.013 0.000 0.355 84 H C 0.062 175.367 175.328 -0.038 0.000 1.263 84 H CA -0.533 55.461 56.048 -0.091 0.000 1.129 84 H CB 1.801 31.496 29.762 -0.112 0.000 1.861 84 H HN 0.266 nan 8.280 nan 0.000 0.546 85 V N 2.668 122.246 119.914 -0.561 0.000 2.568 85 V HA -0.214 3.923 4.120 0.029 0.000 0.253 85 V C 2.093 178.127 176.094 -0.100 0.000 1.072 85 V CA 2.917 65.044 62.300 -0.289 0.000 1.084 85 V CB -0.622 31.016 31.823 -0.309 0.000 0.676 85 V HN 0.906 nan 8.190 nan 0.000 0.469 86 T N -2.066 112.514 114.554 0.044 0.000 3.113 86 T HA 0.128 4.495 4.350 0.029 0.000 0.263 86 T C 0.543 175.302 174.700 0.099 0.000 1.143 86 T CA 0.306 62.496 62.100 0.150 0.000 1.090 86 T CB -0.384 68.659 68.868 0.292 0.000 0.922 86 T HN 0.361 nan 8.240 nan 0.000 0.521 87 L N 2.095 123.362 121.223 0.074 0.000 2.322 87 L HA 0.402 4.760 4.340 0.029 0.000 0.281 87 L C 1.445 178.326 176.870 0.018 0.000 1.014 87 L CA -0.748 54.120 54.840 0.046 0.000 0.815 87 L CB 1.909 43.994 42.059 0.044 0.000 1.247 87 L HN 0.151 nan 8.230 nan 0.000 0.421 88 S N 1.423 117.131 115.700 0.014 0.000 2.428 88 S HA -0.055 4.432 4.470 0.029 0.000 0.230 88 S C 0.420 175.020 174.600 -0.001 0.000 1.014 88 S CA 0.176 58.379 58.200 0.005 0.000 0.957 88 S CB -0.156 63.048 63.200 0.007 0.000 0.784 88 S HN 0.743 nan 8.310 nan 0.000 0.499 89 Q N -0.145 119.656 119.800 0.000 0.000 2.418 89 Q HA 0.636 4.994 4.340 0.029 0.000 0.282 89 Q C -3.503 172.492 176.000 -0.007 0.000 1.044 89 Q CA -2.681 53.119 55.803 -0.005 0.000 0.813 89 Q CB 0.701 29.437 28.738 -0.004 0.000 1.428 89 Q HN -0.066 nan 8.270 nan 0.000 0.402 90 P HA 0.033 nan 4.420 nan 0.000 0.266 90 P C -1.107 176.182 177.300 -0.018 0.000 1.195 90 P CA -0.171 62.915 63.100 -0.023 0.000 0.768 90 P CB 0.442 32.123 31.700 -0.033 0.000 0.838 91 K N 3.301 123.687 120.400 -0.023 0.000 2.185 91 K HA 0.452 4.790 4.320 0.029 0.000 0.269 91 K C -1.024 175.567 176.600 -0.016 0.000 0.987 91 K CA -0.251 56.028 56.287 -0.013 0.000 0.865 91 K CB 0.080 32.574 32.500 -0.010 0.000 1.090 91 K HN 0.323 nan 8.250 nan 0.000 0.450 92 I N 4.853 125.422 120.570 -0.001 0.000 2.362 92 I HA 0.302 4.490 4.170 0.029 0.000 0.289 92 I C -0.854 175.280 176.117 0.027 0.000 0.994 92 I CA -1.201 60.104 61.300 0.008 0.000 1.158 92 I CB 1.838 39.844 38.000 0.009 0.000 1.315 92 I HN 0.231 nan 8.210 nan 0.000 0.451 93 V N 6.831 126.770 119.914 0.042 0.000 2.384 93 V HA 0.317 4.455 4.120 0.029 0.000 0.287 93 V C 0.127 176.285 176.094 0.105 0.000 1.020 93 V CA -0.931 61.410 62.300 0.070 0.000 0.850 93 V CB 1.568 33.438 31.823 0.078 0.000 0.987 93 V HN 0.626 nan 8.190 nan 0.000 0.436 94 K N 3.136 123.603 120.400 0.112 0.000 2.218 94 K HA 0.189 4.527 4.320 0.029 0.000 0.276 94 K C -0.526 176.215 176.600 0.235 0.000 1.022 94 K CA -0.467 55.912 56.287 0.154 0.000 0.946 94 K CB 1.098 33.661 32.500 0.105 0.000 1.000 94 K HN 0.675 nan 8.250 nan 0.000 0.468 95 W N 4.007 125.368 121.300 0.102 0.000 2.303 95 W HA 0.023 4.698 4.660 0.026 0.000 0.318 95 W C -0.446 176.150 176.519 0.128 0.000 1.362 95 W CA 0.014 57.432 57.345 0.121 0.000 1.234 95 W CB 0.346 29.895 29.460 0.147 0.000 1.248 95 W HN 0.420 nan 8.180 nan 0.000 0.546 96 D N 5.700 125.890 120.400 -0.349 0.000 2.481 96 D HA 0.153 4.811 4.640 0.029 0.000 0.246 96 D C 1.305 177.161 176.300 -0.739 0.000 1.109 96 D CA -0.598 53.105 54.000 -0.495 0.000 0.845 96 D CB 1.224 41.921 40.800 -0.172 0.000 1.160 96 D HN 0.659 nan 8.370 nan 0.000 0.534 97 R N 2.209 122.132 120.500 -0.961 0.000 2.293 97 R HA -0.046 4.312 4.340 0.029 0.000 0.219 97 R C -0.248 175.953 176.300 -0.165 0.000 1.091 97 R CA 0.932 56.669 56.100 -0.605 0.000 1.004 97 R CB 0.076 30.073 30.300 -0.504 0.000 0.865 97 R HN 0.173 nan 8.270 nan 0.000 0.469 98 D N 0.143 120.451 120.400 -0.153 0.000 2.342 98 D HA 0.205 4.863 4.640 0.029 0.000 0.221 98 D C 0.346 176.637 176.300 -0.016 0.000 1.101 98 D CA 0.397 54.365 54.000 -0.053 0.000 0.837 98 D CB 0.360 41.126 40.800 -0.057 0.000 0.938 98 D HN 0.297 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.498 4.480 0.029 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.624 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411