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 3pz8_1_B DATA FIRST_RESID 0 DATA SEQUENCE PHMDTKIIYH MDXEETPDLV KLPVAPERVT LADFKNVLSN RPVHAYKFFF DATA SEQUENCE KSMDQDFGVV KEEIFDDNAK LPCFNGRVVS WLVLAE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.355 177.300 0.091 0.000 1.155 0 P CA 0.000 63.167 63.100 0.111 0.000 0.800 0 P CB 0.000 31.720 31.700 0.033 0.000 0.726 1 H N 0.799 119.866 119.070 -0.005 0.000 2.797 1 H HA 0.550 5.105 4.556 -0.000 0.000 0.372 1 H C -0.891 174.432 175.328 -0.008 0.000 1.168 1 H CA -0.854 55.191 56.048 -0.006 0.000 1.163 1 H CB 2.560 32.319 29.762 -0.005 0.000 1.778 1 H HN 0.272 nan 8.280 nan 0.000 0.551 2 M N 3.159 122.805 119.600 0.077 0.000 2.063 2 M HA 0.110 4.589 4.480 -0.000 0.000 0.348 2 M C -1.049 175.288 176.300 0.061 0.000 1.180 2 M CA -0.303 55.022 55.300 0.042 0.000 1.059 2 M CB -0.146 32.455 32.600 0.003 0.000 1.544 2 M HN 0.575 nan 8.290 nan 0.000 0.447 3 D N 1.332 121.760 120.400 0.046 0.000 2.547 3 D HA 0.548 5.188 4.640 -0.000 0.000 0.231 3 D C -1.082 175.223 176.300 0.008 0.000 1.099 3 D CA -0.720 53.298 54.000 0.030 0.000 0.901 3 D CB 1.497 42.317 40.800 0.032 0.000 1.478 3 D HN 0.362 nan 8.370 nan 0.000 0.471 4 T N -0.973 113.578 114.554 -0.004 0.000 2.786 4 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 4 T C -0.721 173.964 174.700 -0.024 0.000 0.992 4 T CA -0.939 61.149 62.100 -0.020 0.000 0.954 4 T CB 0.260 69.106 68.868 -0.038 0.000 0.934 4 T HN 0.538 nan 8.240 nan 0.000 0.440 5 K N 5.797 126.184 120.400 -0.022 0.000 2.262 5 K HA 0.491 4.811 4.320 -0.000 0.000 0.282 5 K C -0.646 175.927 176.600 -0.044 0.000 1.066 5 K CA -0.718 55.556 56.287 -0.022 0.000 0.901 5 K CB 0.703 33.196 32.500 -0.011 0.000 1.089 5 K HN 0.569 nan 8.250 nan 0.000 0.476 6 I N 5.237 125.771 120.570 -0.060 0.000 2.312 6 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 6 I C -0.194 175.911 176.117 -0.020 0.000 1.008 6 I CA -1.207 60.023 61.300 -0.117 0.000 1.226 6 I CB 1.095 38.902 38.000 -0.322 0.000 1.371 6 I HN 0.697 nan 8.210 nan 0.000 0.468 7 I N 8.591 129.118 120.570 -0.072 0.000 2.336 7 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 7 I C -0.952 175.044 176.117 -0.202 0.000 0.991 7 I CA -0.036 61.185 61.300 -0.132 0.000 1.227 7 I CB 0.681 38.568 38.000 -0.189 0.000 1.366 7 I HN 0.469 nan 8.210 nan 0.000 0.466 8 Y N 3.224 123.293 120.300 -0.385 0.000 2.512 8 Y HA 0.747 5.297 4.550 -0.000 0.000 0.348 8 Y C -1.250 174.343 175.900 -0.513 0.000 0.990 8 Y CA -1.086 56.770 58.100 -0.406 0.000 1.033 8 Y CB 0.960 39.401 38.460 -0.032 0.000 1.259 8 Y HN 0.624 nan 8.280 nan 0.000 0.461 9 H N 2.884 121.847 119.070 -0.180 0.000 2.529 9 H HA 0.739 5.294 4.556 -0.000 0.000 0.348 9 H C -0.507 174.820 175.328 -0.002 0.000 1.152 9 H CA -0.877 55.087 56.048 -0.141 0.000 1.202 9 H CB 1.720 31.403 29.762 -0.132 0.000 1.562 9 H HN 0.639 nan 8.280 nan 0.000 0.515 10 M N 1.072 120.746 119.600 0.123 0.000 2.575 10 M HA 0.221 4.701 4.480 -0.000 0.000 0.284 10 M C -0.850 175.514 176.300 0.107 0.000 1.253 10 M CA -1.022 54.337 55.300 0.099 0.000 0.861 10 M CB 2.644 35.265 32.600 0.036 0.000 1.733 10 M HN 0.878 nan 8.290 nan 0.000 0.462 14 E N 0.695 120.898 120.200 0.005 0.000 2.048 14 E HA -0.128 4.222 4.350 -0.000 0.000 0.202 14 E C 0.722 177.326 176.600 0.006 0.000 1.021 14 E CA 2.143 58.546 56.400 0.006 0.000 0.825 14 E CB -0.134 29.566 29.700 -0.001 0.000 0.756 14 E HN 0.624 nan 8.360 nan 0.000 0.454 15 T N -0.626 113.919 114.554 -0.014 0.000 2.885 15 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 15 T C -2.670 171.982 174.700 -0.079 0.000 1.019 15 T CA -2.069 60.014 62.100 -0.028 0.000 1.010 15 T CB 2.051 70.895 68.868 -0.039 0.000 1.022 15 T HN -0.216 nan 8.240 nan 0.000 0.466 16 P HA 0.411 nan 4.420 nan 0.000 0.272 16 P C -0.842 176.241 177.300 -0.362 0.000 1.230 16 P CA -0.319 62.604 63.100 -0.296 0.000 0.788 16 P CB 0.283 31.729 31.700 -0.423 0.000 0.949 17 D N 0.241 120.276 120.400 -0.609 0.000 2.294 17 D HA 0.527 5.167 4.640 -0.000 0.000 0.250 17 D C -0.672 175.363 176.300 -0.443 0.000 1.058 17 D CA -0.090 53.550 54.000 -0.600 0.000 0.950 17 D CB 0.492 40.699 40.800 -0.989 0.000 1.158 17 D HN 0.139 nan 8.370 nan 0.000 0.453 18 L N 1.295 122.423 121.223 -0.159 0.000 2.436 18 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 18 L C -1.712 175.212 176.870 0.090 0.000 0.974 18 L CA -0.674 54.156 54.840 -0.016 0.000 0.826 18 L CB 1.877 43.905 42.059 -0.052 0.000 1.291 18 L HN 0.277 nan 8.230 nan 0.000 0.406 19 V N 2.637 122.638 119.914 0.145 0.000 2.735 19 V HA 0.636 4.755 4.120 -0.000 0.000 0.310 19 V C -0.556 175.573 176.094 0.060 0.000 1.061 19 V CA -0.851 61.524 62.300 0.125 0.000 0.913 19 V CB 1.770 33.708 31.823 0.191 0.000 1.005 19 V HN 0.655 nan 8.190 nan 0.000 0.428 20 K N 3.492 123.915 120.400 0.039 0.000 2.404 20 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 20 K C -0.754 175.856 176.600 0.017 0.000 1.026 20 K CA -0.170 56.127 56.287 0.016 0.000 0.951 20 K CB 0.831 33.334 32.500 0.005 0.000 1.203 20 K HN 0.597 nan 8.250 nan 0.000 0.446 21 L N 4.762 125.993 121.223 0.014 0.000 2.416 21 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 21 L C -1.578 175.300 176.870 0.014 0.000 1.161 21 L CA -1.705 53.144 54.840 0.016 0.000 0.845 21 L CB 0.738 42.803 42.059 0.011 0.000 1.119 21 L HN 0.398 nan 8.230 nan 0.000 0.464 22 P HA 0.118 nan 4.420 nan 0.000 0.236 22 P C -0.460 176.865 177.300 0.042 0.000 1.709 22 P CA 0.145 63.268 63.100 0.039 0.000 0.942 22 P CB 0.181 31.903 31.700 0.037 0.000 1.615 23 V N -0.105 119.821 119.914 0.021 0.000 2.919 23 V HA 0.708 4.827 4.120 -0.000 0.000 0.316 23 V C 0.518 176.613 176.094 0.002 0.000 1.077 23 V CA -1.353 60.952 62.300 0.008 0.000 0.977 23 V CB 1.844 33.663 31.823 -0.007 0.000 1.039 23 V HN 0.099 nan 8.190 nan 0.000 0.441 24 A N 3.764 126.580 122.820 -0.006 0.000 2.322 24 A HA 0.616 4.936 4.320 -0.000 0.000 0.269 24 A C -1.703 175.866 177.584 -0.025 0.000 1.094 24 A CA -1.230 50.800 52.037 -0.011 0.000 0.807 24 A CB 0.284 19.275 19.000 -0.015 0.000 1.047 24 A HN 0.689 nan 8.150 nan 0.000 0.487 25 P HA -0.208 nan 4.420 nan 0.000 0.215 25 P C 1.084 178.357 177.300 -0.046 0.000 1.157 25 P CA 1.668 64.745 63.100 -0.039 0.000 0.874 25 P CB 0.031 31.713 31.700 -0.031 0.000 0.790 26 E N -0.121 120.057 120.200 -0.037 0.000 2.455 26 E HA -0.187 4.162 4.350 -0.000 0.000 0.202 26 E C 1.420 177.994 176.600 -0.043 0.000 1.045 26 E CA 1.093 57.470 56.400 -0.039 0.000 0.872 26 E CB -0.611 29.071 29.700 -0.031 0.000 0.792 26 E HN 0.366 nan 8.360 nan 0.000 0.542 27 R N 0.642 121.116 120.500 -0.044 0.000 2.509 27 R HA 0.170 4.510 4.340 -0.000 0.000 0.297 27 R C 0.278 176.546 176.300 -0.053 0.000 0.951 27 R CA 0.110 56.184 56.100 -0.043 0.000 1.103 27 R CB 1.140 31.421 30.300 -0.031 0.000 1.283 27 R HN 0.030 nan 8.270 nan 0.000 0.534 28 V N 1.163 121.037 119.914 -0.067 0.000 2.715 28 V HA 0.248 4.367 4.120 -0.000 0.000 0.299 28 V C 0.500 176.530 176.094 -0.108 0.000 1.054 28 V CA -0.420 61.832 62.300 -0.081 0.000 1.077 28 V CB 1.017 32.779 31.823 -0.102 0.000 0.972 28 V HN 0.182 nan 8.190 nan 0.000 0.484 29 T N 1.490 115.988 114.554 -0.094 0.000 2.893 29 T HA 0.492 4.841 4.350 -0.000 0.000 0.291 29 T C 0.532 175.167 174.700 -0.109 0.000 1.028 29 T CA -0.502 61.531 62.100 -0.113 0.000 0.995 29 T CB 1.726 70.546 68.868 -0.080 0.000 1.051 29 T HN 0.627 nan 8.240 nan 0.000 0.470 30 L N 2.433 123.566 121.223 -0.151 0.000 2.123 30 L HA -0.100 4.240 4.340 -0.000 0.000 0.217 30 L C 2.615 179.416 176.870 -0.115 0.000 1.081 30 L CA 2.870 57.631 54.840 -0.131 0.000 0.772 30 L CB -1.287 40.671 42.059 -0.168 0.000 0.890 30 L HN 0.967 nan 8.230 nan 0.000 0.437 31 A N -1.012 121.751 122.820 -0.095 0.000 1.877 31 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 31 A C 2.003 179.557 177.584 -0.050 0.000 1.186 31 A CA 1.748 53.737 52.037 -0.080 0.000 0.620 31 A CB -0.839 18.128 19.000 -0.054 0.000 0.822 31 A HN 0.577 nan 8.150 nan 0.000 0.443 32 D N -0.774 119.614 120.400 -0.021 0.000 2.127 32 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 32 D C 1.677 178.016 176.300 0.065 0.000 1.000 32 D CA 1.637 55.644 54.000 0.012 0.000 0.839 32 D CB -0.586 40.218 40.800 0.007 0.000 0.955 32 D HN 0.383 nan 8.370 nan 0.000 0.446 33 F N 2.116 121.996 119.950 -0.117 0.000 2.065 33 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 33 F C 2.177 177.893 175.800 -0.141 0.000 1.112 33 F CA 1.462 59.388 58.000 -0.124 0.000 1.212 33 F CB -0.417 38.516 39.000 -0.111 0.000 0.975 33 F HN -0.148 nan 8.300 nan 0.000 0.476 34 K N -0.185 120.050 120.400 -0.274 0.000 2.152 34 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 34 K C 1.583 178.073 176.600 -0.182 0.000 1.048 34 K CA 1.252 57.332 56.287 -0.345 0.000 0.933 34 K CB -0.330 32.000 32.500 -0.284 0.000 0.721 34 K HN 0.285 nan 8.250 nan 0.000 0.447 35 N N 0.419 119.061 118.700 -0.097 0.000 2.520 35 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 35 N C 1.210 176.697 175.510 -0.038 0.000 1.068 35 N CA 0.633 53.654 53.050 -0.048 0.000 0.911 35 N CB 0.284 38.759 38.487 -0.021 0.000 0.961 35 N HN -0.028 nan 8.380 nan 0.000 0.446 36 V N 0.226 120.106 119.914 -0.057 0.000 3.660 36 V HA 0.097 4.216 4.120 -0.000 0.000 0.276 36 V C 0.587 176.646 176.094 -0.060 0.000 1.317 36 V CA 0.366 62.653 62.300 -0.022 0.000 1.097 36 V CB 0.217 32.069 31.823 0.049 0.000 0.863 36 V HN 0.064 nan 8.190 nan 0.000 0.438 37 L N 0.362 121.503 121.223 -0.135 0.000 2.978 37 L HA 0.295 4.635 4.340 -0.000 0.000 0.239 37 L C 1.965 178.810 176.870 -0.041 0.000 1.293 37 L CA 0.522 55.287 54.840 -0.124 0.000 1.085 37 L CB -0.541 41.373 42.059 -0.243 0.000 1.432 37 L HN 0.205 nan 8.230 nan 0.000 0.512 38 S N 0.797 116.487 115.700 -0.017 0.000 2.380 38 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 38 S C 1.450 176.063 174.600 0.022 0.000 1.043 38 S CA 2.053 60.256 58.200 0.005 0.000 1.038 38 S CB -0.656 62.549 63.200 0.010 0.000 0.872 38 S HN 0.833 nan 8.310 nan 0.000 0.456 39 N N 1.765 120.481 118.700 0.027 0.000 2.501 39 N HA -0.008 4.732 4.740 -0.000 0.000 0.195 39 N C 0.164 175.708 175.510 0.057 0.000 1.213 39 N CA -0.161 52.913 53.050 0.040 0.000 0.864 39 N CB 0.065 38.576 38.487 0.041 0.000 0.999 39 N HN 0.406 nan 8.380 nan 0.000 0.454 40 R N -0.824 119.715 120.500 0.064 0.000 2.836 40 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 40 R C -3.010 173.383 176.300 0.155 0.000 1.010 40 R CA -2.115 54.055 56.100 0.116 0.000 0.930 40 R CB 0.275 30.644 30.300 0.114 0.000 1.218 40 R HN -0.112 nan 8.270 nan 0.000 0.473 41 P HA 0.082 nan 4.420 nan 0.000 0.230 41 P C 1.007 178.488 177.300 0.301 0.000 1.791 41 P CA -0.156 63.061 63.100 0.196 0.000 1.020 41 P CB 0.164 31.931 31.700 0.112 0.000 1.977 42 V N 0.550 120.636 119.914 0.286 0.000 2.285 42 V HA -0.358 3.762 4.120 -0.000 0.000 0.260 42 V C 2.096 178.401 176.094 0.352 0.000 1.089 42 V CA 2.286 64.789 62.300 0.339 0.000 1.082 42 V CB -1.188 30.756 31.823 0.202 0.000 0.681 42 V HN 0.482 nan 8.190 nan 0.000 0.452 43 H N -0.660 118.511 119.070 0.167 0.000 2.456 43 H HA 0.008 4.564 4.556 -0.000 0.000 0.296 43 H C 1.972 177.341 175.328 0.068 0.000 1.079 43 H CA 1.314 57.432 56.048 0.116 0.000 1.322 43 H CB -0.172 29.625 29.762 0.058 0.000 1.388 43 H HN 0.481 nan 8.280 nan 0.000 0.538 44 A N -0.696 122.176 122.820 0.088 0.000 2.252 44 A HA 0.066 4.386 4.320 -0.000 0.000 0.207 44 A C -0.541 176.817 177.584 -0.376 0.000 1.194 44 A CA 0.270 52.208 52.037 -0.166 0.000 0.809 44 A CB -0.366 18.453 19.000 -0.303 0.000 0.814 44 A HN 0.298 nan 8.150 nan 0.000 0.482 45 Y N -0.974 119.316 120.300 -0.018 0.000 2.536 45 Y HA 0.494 5.044 4.550 -0.001 0.000 0.347 45 Y C 0.191 175.996 175.900 -0.157 0.000 1.000 45 Y CA -1.150 56.857 58.100 -0.154 0.000 1.051 45 Y CB 1.451 39.678 38.460 -0.388 0.000 1.259 45 Y HN -0.157 nan 8.280 nan 0.000 0.468 46 K N 2.149 122.541 120.400 -0.014 0.000 2.138 46 K HA 0.431 4.751 4.320 -0.000 0.000 0.263 46 K C -1.600 174.802 176.600 -0.331 0.000 0.965 46 K CA -0.558 55.676 56.287 -0.088 0.000 0.868 46 K CB 1.123 33.577 32.500 -0.076 0.000 1.083 46 K HN 0.518 nan 8.250 nan 0.000 0.443 47 F N 2.898 122.712 119.950 -0.225 0.000 2.411 47 F HA 0.366 4.893 4.527 0.000 0.000 0.352 47 F C -0.055 175.438 175.800 -0.511 0.000 1.123 47 F CA -0.687 57.168 58.000 -0.241 0.000 1.044 47 F CB 0.697 39.710 39.000 0.022 0.000 1.135 47 F HN 0.293 nan 8.300 nan 0.000 0.461 48 F N 3.249 123.131 119.950 -0.114 0.000 2.469 48 F HA 0.578 5.105 4.527 -0.000 0.000 0.332 48 F C -0.749 174.913 175.800 -0.229 0.000 1.103 48 F CA -1.127 56.866 58.000 -0.012 0.000 0.979 48 F CB 1.316 40.400 39.000 0.139 0.000 1.137 48 F HN 0.182 nan 8.300 nan 0.000 0.463 49 F N 2.008 122.263 119.950 0.508 0.000 2.507 49 F HA 0.340 4.867 4.527 0.000 0.000 0.328 49 F C 0.132 176.169 175.800 0.396 0.000 1.136 49 F CA -1.263 56.962 58.000 0.375 0.000 0.930 49 F CB 1.692 40.807 39.000 0.191 0.000 1.166 49 F HN 0.316 nan 8.300 nan 0.000 0.436 50 K N 2.716 123.487 120.400 0.619 0.000 2.543 50 K HA 0.221 4.541 4.320 -0.000 0.000 0.279 50 K C -0.317 176.471 176.600 0.314 0.000 1.001 50 K CA 0.561 57.093 56.287 0.408 0.000 1.088 50 K CB 0.286 32.917 32.500 0.219 0.000 0.863 50 K HN 0.836 nan 8.250 nan 0.000 0.488 51 S N 3.234 119.092 115.700 0.264 0.000 2.543 51 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 51 S C -0.949 173.830 174.600 0.297 0.000 1.149 51 S CA -1.218 57.163 58.200 0.302 0.000 0.866 51 S CB 1.023 64.361 63.200 0.229 0.000 1.111 51 S HN 0.631 nan 8.310 nan 0.000 0.457 52 M N 1.767 121.567 119.600 0.334 0.000 2.255 52 M HA 0.586 5.065 4.480 -0.000 0.000 0.336 52 M C -0.737 175.674 176.300 0.185 0.000 1.135 52 M CA 0.637 56.100 55.300 0.272 0.000 1.145 52 M CB 0.679 33.411 32.600 0.220 0.000 1.473 52 M HN 0.924 nan 8.290 nan 0.000 0.462 53 D N 1.926 122.435 120.400 0.181 0.000 3.118 53 D HA 0.162 4.802 4.640 -0.000 0.000 0.259 53 D C -1.260 175.155 176.300 0.191 0.000 1.292 53 D CA -0.457 53.648 54.000 0.176 0.000 0.784 53 D CB 0.356 41.270 40.800 0.190 0.000 1.413 53 D HN 0.619 nan 8.370 nan 0.000 0.583 54 Q N 0.326 120.198 119.800 0.120 0.000 2.368 54 Q HA 0.088 4.427 4.340 -0.000 0.000 0.331 54 Q C -0.140 175.913 176.000 0.087 0.000 1.086 54 Q CA 0.633 56.474 55.803 0.063 0.000 1.031 54 Q CB 0.445 29.201 28.738 0.029 0.000 1.125 54 Q HN 0.279 nan 8.270 nan 0.000 0.389 55 D N 1.416 121.838 120.400 0.038 0.000 2.340 55 D HA 0.139 4.779 4.640 -0.000 0.000 0.220 55 D C -0.628 175.421 176.300 -0.418 0.000 1.039 55 D CA 0.151 54.029 54.000 -0.203 0.000 0.866 55 D CB 0.019 40.622 40.800 -0.329 0.000 0.913 55 D HN 0.414 nan 8.370 nan 0.000 0.523 56 F N 0.131 120.101 119.950 0.033 0.000 2.518 56 F HA 0.607 5.134 4.527 -0.000 0.000 0.338 56 F C 1.682 177.510 175.800 0.047 0.000 1.065 56 F CA -1.209 56.811 58.000 0.033 0.000 1.012 56 F CB 0.635 39.651 39.000 0.028 0.000 1.297 56 F HN -0.145 nan 8.300 nan 0.000 0.489 57 G N 0.097 109.045 108.800 0.245 0.000 3.229 57 G HA2 0.327 4.286 3.960 -0.000 0.000 0.165 57 G HA3 0.327 4.286 3.960 -0.000 0.000 0.165 57 G C -0.250 174.760 174.900 0.183 0.000 1.753 57 G CA -0.394 44.811 45.100 0.175 0.000 1.054 57 G HN 0.380 nan 8.290 nan 0.000 0.544 58 V N -0.629 119.376 119.914 0.150 0.000 3.032 58 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 58 V C 0.361 176.495 176.094 0.065 0.000 1.097 58 V CA 0.123 62.486 62.300 0.105 0.000 1.191 58 V CB 1.086 32.915 31.823 0.010 0.000 0.964 58 V HN 0.376 nan 8.190 nan 0.000 0.494 59 V N 3.061 123.007 119.914 0.053 0.000 3.225 59 V HA 0.346 4.466 4.120 -0.000 0.000 0.293 59 V C -0.846 175.273 176.094 0.042 0.000 1.405 59 V CA -1.151 61.161 62.300 0.021 0.000 1.038 59 V CB 2.738 34.591 31.823 0.050 0.000 1.123 59 V HN 0.897 nan 8.190 nan 0.000 0.447 60 K N 2.657 123.047 120.400 -0.018 0.000 2.356 60 K HA 0.358 4.678 4.320 -0.000 0.000 0.243 60 K C -0.349 176.399 176.600 0.246 0.000 1.072 60 K CA -0.265 56.061 56.287 0.065 0.000 1.014 60 K CB 1.250 33.594 32.500 -0.261 0.000 1.523 60 K HN 0.642 nan 8.250 nan 0.000 0.455 61 E N 3.157 123.537 120.200 0.300 0.000 2.299 61 E HA -0.056 4.294 4.350 -0.000 0.000 0.272 61 E C -0.638 176.183 176.600 0.369 0.000 1.043 61 E CA -0.128 56.442 56.400 0.284 0.000 0.895 61 E CB 0.618 30.449 29.700 0.219 0.000 1.011 61 E HN 0.395 nan 8.360 nan 0.000 0.432 62 E N 4.859 125.224 120.200 0.275 0.000 2.301 62 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 62 E C -0.804 175.770 176.600 -0.044 0.000 1.030 62 E CA -0.419 55.982 56.400 0.002 0.000 0.852 62 E CB 0.756 30.358 29.700 -0.163 0.000 1.060 62 E HN 0.507 nan 8.360 nan 0.000 0.401 63 I N 5.029 125.591 120.570 -0.014 0.000 2.582 63 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 63 I C -0.207 175.854 176.117 -0.093 0.000 1.066 63 I CA -0.652 60.543 61.300 -0.174 0.000 1.053 63 I CB 1.451 39.445 38.000 -0.011 0.000 1.241 63 I HN 0.660 nan 8.210 nan 0.000 0.421 64 F N 0.479 120.453 119.950 0.041 0.000 2.834 64 F HA 0.371 4.898 4.527 -0.001 0.000 0.332 64 F C 0.455 176.242 175.800 -0.022 0.000 1.056 64 F CA -0.606 57.402 58.000 0.013 0.000 1.178 64 F CB 0.214 39.216 39.000 0.003 0.000 1.037 64 F HN 0.232 nan 8.300 nan 0.000 0.580 65 D N 2.170 122.643 120.400 0.122 0.000 2.336 65 D HA 0.076 4.715 4.640 -0.000 0.000 0.249 65 D C 0.686 176.984 176.300 -0.003 0.000 1.213 65 D CA 0.038 54.112 54.000 0.124 0.000 0.870 65 D CB 0.756 41.602 40.800 0.077 0.000 1.076 65 D HN 0.035 nan 8.370 nan 0.000 0.483 66 D N 2.846 123.246 120.400 -0.001 0.000 2.315 66 D HA -0.163 4.476 4.640 -0.000 0.000 0.211 66 D C 0.843 177.112 176.300 -0.052 0.000 0.977 66 D CA 0.878 54.850 54.000 -0.048 0.000 0.894 66 D CB 0.125 40.905 40.800 -0.034 0.000 0.910 66 D HN 0.428 nan 8.370 nan 0.000 0.490 67 N N -0.464 118.215 118.700 -0.035 0.000 2.373 67 N HA 0.148 4.887 4.740 -0.000 0.000 0.181 67 N C -0.011 175.462 175.510 -0.062 0.000 1.082 67 N CA 0.121 53.147 53.050 -0.039 0.000 0.885 67 N CB 0.265 38.741 38.487 -0.018 0.000 0.977 67 N HN 0.027 nan 8.380 nan 0.000 0.462 68 A N 1.020 123.788 122.820 -0.086 0.000 2.477 68 A HA 0.176 4.496 4.320 -0.000 0.000 0.246 68 A C 0.301 177.800 177.584 -0.140 0.000 1.078 68 A CA -0.276 51.692 52.037 -0.115 0.000 0.770 68 A CB 0.334 19.241 19.000 -0.155 0.000 1.011 68 A HN -0.025 nan 8.150 nan 0.000 0.494 69 K N 1.169 121.495 120.400 -0.124 0.000 2.397 69 K HA 0.192 4.512 4.320 -0.000 0.000 0.265 69 K C -0.182 176.285 176.600 -0.221 0.000 0.982 69 K CA 0.242 56.444 56.287 -0.142 0.000 0.931 69 K CB 0.126 32.565 32.500 -0.101 0.000 0.943 69 K HN 0.596 nan 8.250 nan 0.000 0.501 70 L N 2.918 123.977 121.223 -0.274 0.000 2.322 70 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 70 L C -2.025 174.687 176.870 -0.263 0.000 1.036 70 L CA -2.279 52.292 54.840 -0.449 0.000 0.807 70 L CB 1.261 42.959 42.059 -0.603 0.000 1.226 70 L HN 0.268 nan 8.230 nan 0.000 0.433 71 P HA 0.033 nan 4.420 nan 0.000 0.265 71 P C -0.907 176.416 177.300 0.039 0.000 1.222 71 P CA -0.207 62.886 63.100 -0.013 0.000 0.767 71 P CB 0.153 31.918 31.700 0.108 0.000 0.801 72 C N 5.324 124.646 119.300 0.037 0.000 2.185 72 C HA 0.251 4.711 4.460 -0.000 0.000 0.357 72 C C 0.543 175.599 174.990 0.110 0.000 1.053 72 C CA -0.644 58.408 59.018 0.056 0.000 1.552 72 C CB -2.096 25.643 27.740 -0.002 0.000 1.679 72 C HN 0.553 nan 8.230 nan 0.000 0.453 73 F N 4.663 124.635 119.950 0.037 0.000 2.531 73 F HA 0.082 4.609 4.527 -0.000 0.000 0.340 73 F C 0.857 176.675 175.800 0.031 0.000 1.247 73 F CA 0.987 59.016 58.000 0.049 0.000 1.027 73 F CB -0.403 38.646 39.000 0.081 0.000 1.241 73 F HN 0.695 nan 8.300 nan 0.000 0.622 74 N N 3.942 122.506 118.700 -0.227 0.000 2.816 74 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 74 N C 0.850 176.328 175.510 -0.053 0.000 1.100 74 N CA 1.003 53.935 53.050 -0.195 0.000 0.687 74 N CB -1.355 36.967 38.487 -0.275 0.000 1.003 74 N HN 1.076 nan 8.380 nan 0.000 0.554 75 G N -1.284 107.499 108.800 -0.030 0.000 2.253 75 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.251 75 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.251 75 G C 0.226 175.131 174.900 0.007 0.000 0.998 75 G CA 0.802 45.895 45.100 -0.012 0.000 0.621 75 G HN 0.625 nan 8.290 nan 0.000 0.524 76 R N -0.945 119.578 120.500 0.038 0.000 2.919 76 R HA 0.797 5.137 4.340 -0.000 0.000 0.260 76 R C -0.938 175.400 176.300 0.063 0.000 1.067 76 R CA -0.816 55.308 56.100 0.040 0.000 1.003 76 R CB 2.273 32.605 30.300 0.052 0.000 1.192 76 R HN 0.119 nan 8.270 nan 0.000 0.488 77 V N 1.288 121.215 119.914 0.022 0.000 2.735 77 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 77 V C -0.874 175.216 176.094 -0.006 0.000 1.061 77 V CA -0.726 61.592 62.300 0.030 0.000 0.913 77 V CB 2.283 34.080 31.823 -0.044 0.000 1.005 77 V HN 0.425 nan 8.190 nan 0.000 0.428 78 V N 3.019 122.940 119.914 0.012 0.000 2.531 78 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 78 V C -0.217 175.706 176.094 -0.284 0.000 1.034 78 V CA -0.340 61.845 62.300 -0.193 0.000 0.865 78 V CB 1.826 33.490 31.823 -0.265 0.000 0.995 78 V HN 0.867 nan 8.190 nan 0.000 0.424 79 S N 4.360 119.797 115.700 -0.439 0.000 2.570 79 S HA 0.788 5.258 4.470 -0.000 0.000 0.286 79 S C -1.919 172.421 174.600 -0.433 0.000 1.099 79 S CA -0.547 57.406 58.200 -0.413 0.000 0.913 79 S CB 1.715 64.726 63.200 -0.314 0.000 1.085 79 S HN 0.648 nan 8.310 nan 0.000 0.480 80 W N 3.359 124.680 121.300 0.034 0.000 2.683 80 W HA 0.467 5.127 4.660 -0.001 0.000 0.329 80 W C -1.651 174.889 176.519 0.035 0.000 1.037 80 W CA -0.772 56.639 57.345 0.110 0.000 1.232 80 W CB 1.718 31.230 29.460 0.086 0.000 1.390 80 W HN 0.386 nan 8.180 nan 0.000 0.465 81 L N 3.581 124.892 121.223 0.147 0.000 2.262 81 L HA 0.380 4.719 4.340 -0.000 0.000 0.288 81 L C 0.082 177.030 176.870 0.129 0.000 1.035 81 L CA -0.517 54.252 54.840 -0.118 0.000 0.820 81 L CB 1.026 42.779 42.059 -0.509 0.000 1.204 81 L HN 0.021 nan 8.230 nan 0.000 0.424 82 V N 4.185 124.236 119.914 0.228 0.000 2.417 82 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 82 V C 0.195 176.436 176.094 0.244 0.000 1.024 82 V CA -1.015 61.447 62.300 0.270 0.000 0.861 82 V CB 1.826 33.824 31.823 0.290 0.000 0.985 82 V HN 0.358 nan 8.190 nan 0.000 0.436 83 L N 4.361 125.677 121.223 0.155 0.000 2.700 83 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 83 L C 0.985 177.835 176.870 -0.032 0.000 1.176 83 L CA 0.755 55.548 54.840 -0.077 0.000 0.961 83 L CB -0.101 41.905 42.059 -0.088 0.000 1.249 83 L HN 0.913 nan 8.230 nan 0.000 0.487 84 A N 4.713 127.497 122.820 -0.059 0.000 2.488 84 A HA 0.192 4.512 4.320 -0.000 0.000 0.249 84 A C 0.846 178.409 177.584 -0.035 0.000 1.083 84 A CA -0.259 51.769 52.037 -0.015 0.000 0.768 84 A CB -0.175 18.821 19.000 -0.006 0.000 1.017 84 A HN 0.840 nan 8.150 nan 0.000 0.496 85 E N 0.000 120.193 120.200 -0.012 0.000 2.725 85 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 85 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 85 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440