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 2qw7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 Q N 1.738 121.358 119.800 -0.300 0.000 2.309 2 Q HA 0.673 5.013 4.340 0.000 0.000 0.264 2 Q C -1.303 174.470 176.000 -0.379 0.000 1.008 2 Q CA -0.598 54.907 55.803 -0.496 0.000 0.853 2 Q CB 2.207 30.249 28.738 -1.160 0.000 1.314 2 Q HN 0.665 nan 8.270 nan 0.000 0.448 3 L N 1.386 122.404 121.223 -0.342 0.000 2.331 3 L HA 0.605 4.945 4.340 0.000 0.000 0.278 3 L C 0.065 176.737 176.870 -0.331 0.000 1.106 3 L CA -0.308 54.358 54.840 -0.290 0.000 0.824 3 L CB 0.766 42.646 42.059 -0.297 0.000 1.142 3 L HN 0.614 nan 8.230 nan 0.000 0.443 4 A N 4.073 126.733 122.820 -0.266 0.000 2.566 4 A HA 0.693 5.013 4.320 0.000 0.000 0.292 4 A C -1.264 176.165 177.584 -0.258 0.000 1.112 4 A CA -0.760 51.183 52.037 -0.157 0.000 0.707 4 A CB 1.957 21.043 19.000 0.143 0.000 1.302 4 A HN 0.633 nan 8.150 nan 0.000 0.409 5 K N 1.064 121.341 120.400 -0.205 0.000 2.292 5 K HA 0.608 4.928 4.320 0.000 0.000 0.257 5 K C -1.316 175.276 176.600 -0.013 0.000 0.940 5 K CA -0.508 55.694 56.287 -0.141 0.000 0.811 5 K CB 1.706 34.094 32.500 -0.188 0.000 1.120 5 K HN 0.451 nan 8.250 nan 0.000 0.428 6 V N 6.353 126.290 119.914 0.039 0.000 2.446 6 V HA -0.006 4.114 4.120 0.000 0.000 0.276 6 V C 0.935 177.047 176.094 0.030 0.000 1.030 6 V CA -0.163 62.161 62.300 0.040 0.000 1.033 6 V CB 0.837 32.692 31.823 0.054 0.000 0.993 6 V HN 0.825 nan 8.190 nan 0.000 0.477 7 L N 4.370 125.598 121.223 0.009 0.000 2.202 7 L HA 0.484 4.824 4.340 0.000 0.000 0.205 7 L C 1.149 178.015 176.870 -0.007 0.000 1.083 7 L CA 1.822 56.658 54.840 -0.007 0.000 0.790 7 L CB -0.571 41.465 42.059 -0.037 0.000 0.942 7 L HN 0.889 nan 8.230 nan 0.000 0.452 8 G N -2.040 106.757 108.800 -0.005 0.000 2.364 8 G HA2 0.412 4.372 3.960 0.000 0.000 0.286 8 G HA3 0.412 4.372 3.960 0.000 0.000 0.286 8 G C -1.219 173.681 174.900 0.000 0.000 1.241 8 G CA 0.155 45.253 45.100 -0.004 0.000 0.887 8 G HN 0.074 nan 8.290 nan 0.000 0.484 9 T N -2.433 112.120 114.554 -0.003 0.000 2.907 9 T HA 0.721 5.071 4.350 0.000 0.000 0.292 9 T C -1.044 173.653 174.700 -0.004 0.000 1.043 9 T CA -0.731 61.370 62.100 0.002 0.000 1.003 9 T CB 1.955 70.827 68.868 0.006 0.000 1.084 9 T HN 1.007 nan 8.240 nan 0.000 0.483 10 V N 2.317 122.232 119.914 0.001 0.000 2.409 10 V HA 0.512 4.632 4.120 0.000 0.000 0.291 10 V C -0.278 175.817 176.094 0.002 0.000 1.020 10 V CA -0.805 61.495 62.300 -0.001 0.000 0.848 10 V CB 1.594 33.419 31.823 0.003 0.000 0.990 10 V HN 0.900 nan 8.190 nan 0.000 0.430 11 V N 3.819 123.732 119.914 -0.000 0.000 2.394 11 V HA 0.604 4.724 4.120 0.000 0.000 0.282 11 V C 0.191 176.285 176.094 0.001 0.000 1.031 11 V CA -0.062 62.238 62.300 0.001 0.000 0.881 11 V CB 1.583 33.406 31.823 -0.000 0.000 0.982 11 V HN 0.851 nan 8.190 nan 0.000 0.451 12 S N 2.301 118.002 115.700 0.003 0.000 2.614 12 S HA 0.509 4.979 4.470 0.000 0.000 0.288 12 S C 0.732 175.334 174.600 0.003 0.000 1.137 12 S CA 0.129 58.331 58.200 0.003 0.000 0.992 12 S CB 1.906 65.109 63.200 0.004 0.000 1.026 12 S HN 0.984 nan 8.310 nan 0.000 0.486 13 T N 0.555 115.110 114.554 0.002 0.000 3.046 13 T HA 0.244 4.594 4.350 0.000 0.000 0.242 13 T C 0.576 175.277 174.700 0.002 0.000 1.018 13 T CA 0.102 62.203 62.100 0.002 0.000 1.131 13 T CB -0.118 68.751 68.868 0.001 0.000 0.904 13 T HN 0.392 nan 8.240 nan 0.000 0.459 14 S N 2.820 118.521 115.700 0.002 0.000 2.409 14 S HA 0.506 4.976 4.470 0.000 0.000 0.308 14 S C -0.289 174.313 174.600 0.002 0.000 1.080 14 S CA -0.855 57.346 58.200 0.002 0.000 1.081 14 S CB 0.017 63.218 63.200 0.001 0.000 1.009 14 S HN 0.731 nan 8.310 nan 0.000 0.502 15 K N 0.469 120.870 120.400 0.003 0.000 2.533 15 K HA 0.468 4.788 4.320 0.000 0.000 0.284 15 K C -1.084 175.517 176.600 0.003 0.000 1.025 15 K CA -1.021 55.268 56.287 0.003 0.000 0.900 15 K CB 0.391 32.893 32.500 0.004 0.000 1.519 15 K HN 0.225 nan 8.250 nan 0.000 0.432 16 T N 1.818 116.374 114.554 0.003 0.000 2.930 16 T HA 0.091 4.441 4.350 0.000 0.000 0.306 16 T C -1.949 172.753 174.700 0.003 0.000 1.045 16 T CA -1.044 61.058 62.100 0.003 0.000 1.134 16 T CB 0.512 69.382 68.868 0.003 0.000 0.961 16 T HN 0.396 nan 8.240 nan 0.000 0.545 17 P HA -0.060 nan 4.420 nan 0.000 0.222 17 P C 1.042 178.344 177.300 0.004 0.000 1.147 17 P CA 0.687 63.789 63.100 0.003 0.000 0.790 17 P CB 0.056 31.758 31.700 0.003 0.000 0.780 18 N N -0.931 117.771 118.700 0.004 0.000 2.461 18 N HA -0.013 4.727 4.740 0.000 0.000 0.188 18 N C 0.949 176.462 175.510 0.005 0.000 1.134 18 N CA 0.390 53.443 53.050 0.004 0.000 0.878 18 N CB -0.071 38.418 38.487 0.004 0.000 0.972 18 N HN 0.186 nan 8.380 nan 0.000 0.456 19 L N 1.141 122.367 121.223 0.005 0.000 2.728 19 L HA 0.133 4.473 4.340 0.000 0.000 0.238 19 L C 0.469 177.343 176.870 0.007 0.000 1.143 19 L CA 0.174 55.018 54.840 0.006 0.000 0.937 19 L CB -0.164 41.899 42.059 0.006 0.000 1.225 19 L HN -0.011 nan 8.230 nan 0.000 0.507 20 T N -2.794 111.764 114.554 0.006 0.000 2.832 20 T HA 0.509 4.859 4.350 0.000 0.000 0.296 20 T C 1.153 175.857 174.700 0.006 0.000 0.968 20 T CA 0.076 62.180 62.100 0.006 0.000 1.107 20 T CB 1.225 70.096 68.868 0.005 0.000 0.916 20 T HN 0.504 nan 8.240 nan 0.000 0.517 21 G N 1.945 110.749 108.800 0.007 0.000 2.157 21 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 21 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 21 G C 0.001 174.907 174.900 0.009 0.000 0.979 21 G CA -0.097 45.008 45.100 0.008 0.000 0.650 21 G HN 1.082 nan 8.290 nan 0.000 0.529 22 V N 2.368 122.288 119.914 0.010 0.000 2.383 22 V HA 0.398 4.519 4.120 0.000 0.000 0.275 22 V C 0.741 176.843 176.094 0.013 0.000 1.036 22 V CA -0.520 61.787 62.300 0.012 0.000 0.889 22 V CB 1.420 33.250 31.823 0.012 0.000 0.985 22 V HN 0.450 nan 8.190 nan 0.000 0.459 23 K N 6.375 126.784 120.400 0.015 0.000 2.349 23 K HA 0.546 4.866 4.320 0.000 0.000 0.288 23 K C -1.063 175.548 176.600 0.018 0.000 1.058 23 K CA -0.304 55.992 56.287 0.016 0.000 0.953 23 K CB 0.584 33.094 32.500 0.017 0.000 0.997 23 K HN 0.476 nan 8.250 nan 0.000 0.477 24 L N 4.978 126.211 121.223 0.017 0.000 2.280 24 L HA 0.398 4.738 4.340 0.000 0.000 0.287 24 L C -0.554 176.329 176.870 0.021 0.000 1.023 24 L CA -0.803 54.049 54.840 0.020 0.000 0.819 24 L CB 0.636 42.706 42.059 0.018 0.000 1.212 24 L HN 0.486 nan 8.230 nan 0.000 0.420 25 L N 4.092 125.332 121.223 0.028 0.000 2.317 25 L HA 0.431 4.771 4.340 0.000 0.000 0.281 25 L C -0.394 176.496 176.870 0.034 0.000 1.024 25 L CA -0.832 54.025 54.840 0.028 0.000 0.810 25 L CB 2.149 44.228 42.059 0.035 0.000 1.240 25 L HN 0.406 nan 8.230 nan 0.000 0.427 26 L N 5.435 126.670 121.223 0.020 0.000 2.342 26 L HA 0.309 4.649 4.340 0.000 0.000 0.285 26 L C -0.228 176.654 176.870 0.020 0.000 1.095 26 L CA -0.097 54.753 54.840 0.016 0.000 0.843 26 L CB 0.893 42.930 42.059 -0.035 0.000 1.201 26 L HN 0.358 nan 8.230 nan 0.000 0.445 27 V N 3.109 123.053 119.914 0.049 0.000 2.334 27 V HA 0.501 4.621 4.120 0.000 0.000 0.281 27 V C -0.171 175.954 176.094 0.051 0.000 1.016 27 V CA -0.768 61.567 62.300 0.059 0.000 0.832 27 V CB 1.057 32.941 31.823 0.102 0.000 0.999 27 V HN 0.856 nan 8.190 nan 0.000 0.439 28 Q N 4.448 124.264 119.800 0.026 0.000 2.286 28 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 28 Q C -0.779 175.292 176.000 0.118 0.000 0.941 28 Q CA -0.503 55.308 55.803 0.014 0.000 0.912 28 Q CB 0.878 29.604 28.738 -0.021 0.000 1.192 28 Q HN 0.805 nan 8.270 nan 0.000 0.410 29 F N 3.141 123.063 119.950 -0.046 0.000 2.459 29 F HA 0.141 4.669 4.527 0.000 0.000 0.346 29 F C -0.014 175.690 175.800 -0.159 0.000 1.128 29 F CA -0.853 57.083 58.000 -0.107 0.000 1.268 29 F CB 0.595 39.549 39.000 -0.076 0.000 1.161 29 F HN 0.395 nan 8.300 nan 0.000 0.583 30 L N 1.964 123.155 121.223 -0.054 0.000 2.354 30 L HA 0.284 4.624 4.340 0.000 0.000 0.269 30 L C -0.223 176.550 176.870 -0.162 0.000 1.005 30 L CA -0.656 54.062 54.840 -0.204 0.000 0.819 30 L CB 1.572 43.321 42.059 -0.517 0.000 1.311 30 L HN 0.533 nan 8.230 nan 0.000 0.423 31 D N -1.200 119.131 120.400 -0.114 0.000 2.478 31 D HA 0.144 4.784 4.640 0.000 0.000 0.269 31 D C 1.048 177.307 176.300 -0.068 0.000 1.232 31 D CA 0.179 54.137 54.000 -0.071 0.000 1.059 31 D CB 0.198 40.981 40.800 -0.029 0.000 1.104 31 D HN 0.631 nan 8.370 nan 0.000 0.566 32 T N -3.200 111.334 114.554 -0.033 0.000 3.051 32 T HA -0.084 4.266 4.350 0.000 0.000 0.269 32 T C 1.025 175.743 174.700 0.031 0.000 1.127 32 T CA 0.730 62.826 62.100 -0.006 0.000 1.107 32 T CB -0.328 68.539 68.868 -0.000 0.000 0.898 32 T HN 0.424 nan 8.240 nan 0.000 0.517 33 K N 0.748 121.167 120.400 0.032 0.000 2.498 33 K HA 0.428 4.748 4.320 0.000 0.000 0.207 33 K C 1.246 177.908 176.600 0.104 0.000 1.033 33 K CA 0.076 56.404 56.287 0.067 0.000 1.138 33 K CB 0.298 32.828 32.500 0.051 0.000 0.860 33 K HN 0.398 nan 8.250 nan 0.000 0.490 34 G N 1.519 110.370 108.800 0.086 0.000 2.168 34 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 34 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 34 G C -0.036 174.869 174.900 0.009 0.000 0.997 34 G CA 0.280 45.438 45.100 0.097 0.000 0.708 34 G HN 0.324 nan 8.290 nan 0.000 0.520 35 Q N 0.577 120.368 119.800 -0.015 0.000 2.230 35 Q HA 0.548 4.888 4.340 0.000 0.000 0.248 35 Q C -2.067 173.902 176.000 -0.052 0.000 0.915 35 Q CA -2.043 53.755 55.803 -0.007 0.000 0.900 35 Q CB 1.660 30.406 28.738 0.014 0.000 1.229 35 Q HN 0.247 nan 8.270 nan 0.000 0.439 36 P HA 0.064 nan 4.420 nan 0.000 0.276 36 P C -0.794 176.501 177.300 -0.008 0.000 1.235 36 P CA 0.207 63.285 63.100 -0.037 0.000 0.772 36 P CB 0.691 32.377 31.700 -0.023 0.000 0.871 37 L N 2.224 123.455 121.223 0.013 0.000 2.416 37 L HA 0.298 4.638 4.340 0.000 0.000 0.263 37 L C 2.142 179.032 176.870 0.033 0.000 1.065 37 L CA -0.590 54.271 54.840 0.036 0.000 0.798 37 L CB 0.758 42.863 42.059 0.077 0.000 1.267 37 L HN 0.416 nan 8.230 nan 0.000 0.467 38 E N 0.399 120.619 120.200 0.034 0.000 2.072 38 E HA -0.048 4.302 4.350 0.000 0.000 0.190 38 E C 0.621 177.253 176.600 0.054 0.000 0.982 38 E CA 0.267 56.688 56.400 0.036 0.000 0.803 38 E CB 0.344 30.063 29.700 0.032 0.000 0.755 38 E HN 0.354 nan 8.360 nan 0.000 0.453 39 R N 0.368 120.873 120.500 0.008 0.000 2.638 39 R HA -0.006 4.334 4.340 0.000 0.000 0.268 39 R C -0.566 175.506 176.300 -0.379 0.000 1.006 39 R CA 0.817 56.823 56.100 -0.157 0.000 1.088 39 R CB 0.315 30.563 30.300 -0.087 0.000 0.950 39 R HN 0.208 nan 8.270 nan 0.000 0.419 40 Y N -1.707 118.153 120.300 -0.733 0.000 2.705 40 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 40 Y C -1.207 174.255 175.900 -0.729 0.000 1.221 40 Y CA -1.192 56.434 58.100 -0.790 0.000 1.059 40 Y CB 1.609 39.856 38.460 -0.354 0.000 1.298 40 Y HN 0.332 nan 8.280 nan 0.000 0.459 41 E N 0.708 120.702 120.200 -0.343 0.000 2.343 41 E HA 0.418 4.768 4.350 0.000 0.000 0.278 41 E C -1.733 174.917 176.600 0.082 0.000 0.910 41 E CA -0.951 55.333 56.400 -0.193 0.000 0.757 41 E CB 3.231 32.865 29.700 -0.110 0.000 1.218 41 E HN 0.574 nan 8.360 nan 0.000 0.435 42 V N 1.933 121.901 119.914 0.091 0.000 2.353 42 V HA 0.437 4.557 4.120 0.000 0.000 0.264 42 V C 0.102 176.224 176.094 0.045 0.000 1.049 42 V CA -0.185 62.166 62.300 0.085 0.000 0.896 42 V CB 0.610 32.484 31.823 0.085 0.000 1.025 42 V HN 0.670 nan 8.190 nan 0.000 0.475 43 A N 4.303 127.152 122.820 0.049 0.000 2.337 43 A HA 0.878 5.198 4.320 0.000 0.000 0.331 43 A C 0.502 178.108 177.584 0.037 0.000 1.137 43 A CA -0.157 51.907 52.037 0.045 0.000 0.807 43 A CB 1.305 20.343 19.000 0.064 0.000 1.250 43 A HN 0.884 nan 8.150 nan 0.000 0.468 44 G N -0.072 108.747 108.800 0.031 0.000 2.539 44 G HA2 0.448 4.408 3.960 0.000 0.000 0.258 44 G HA3 0.448 4.408 3.960 0.000 0.000 0.258 44 G C -0.897 174.021 174.900 0.029 0.000 1.202 44 G CA -0.015 45.101 45.100 0.026 0.000 0.851 44 G HN 0.705 nan 8.290 nan 0.000 0.556 45 D N 0.065 120.481 120.400 0.027 0.000 2.408 45 D HA 0.375 5.016 4.640 0.000 0.000 0.243 45 D C 0.301 176.615 176.300 0.025 0.000 1.075 45 D CA -0.579 53.438 54.000 0.029 0.000 0.832 45 D CB 1.910 42.728 40.800 0.030 0.000 1.162 45 D HN -0.001 nan 8.370 nan 0.000 0.515 46 V N 3.372 123.301 119.914 0.025 0.000 3.528 46 V HA 0.071 4.191 4.120 0.000 0.000 0.294 46 V C 1.282 177.390 176.094 0.023 0.000 1.404 46 V CA 0.212 62.525 62.300 0.021 0.000 1.065 46 V CB 0.955 32.790 31.823 0.020 0.000 0.904 46 V HN 0.558 nan 8.190 nan 0.000 0.435 47 V N -0.196 119.734 119.914 0.027 0.000 3.455 47 V HA 0.459 4.579 4.120 0.000 0.000 0.250 47 V C 1.418 177.530 176.094 0.031 0.000 1.230 47 V CA 1.071 63.389 62.300 0.029 0.000 1.105 47 V CB 0.675 32.519 31.823 0.035 0.000 0.850 47 V HN 0.592 nan 8.190 nan 0.000 0.461 48 G N 1.189 110.008 108.800 0.031 0.000 2.356 48 G HA2 0.009 3.969 3.960 0.000 0.000 0.233 48 G HA3 0.009 3.969 3.960 0.000 0.000 0.233 48 G C 0.026 174.949 174.900 0.038 0.000 1.105 48 G CA 0.064 45.182 45.100 0.031 0.000 0.861 48 G HN 0.912 nan 8.290 nan 0.000 0.493 49 A N -0.513 122.333 122.820 0.043 0.000 2.322 49 A HA 0.945 5.265 4.320 0.000 0.000 0.269 49 A C 0.969 178.583 177.584 0.050 0.000 1.094 49 A CA 0.582 52.651 52.037 0.054 0.000 0.807 49 A CB 1.204 20.241 19.000 0.062 0.000 1.047 49 A HN 1.907 nan 8.150 nan 0.000 0.487 50 G N -0.538 108.297 108.800 0.059 0.000 2.630 50 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 50 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 50 G C -0.730 174.208 174.900 0.062 0.000 1.285 50 G CA -0.881 44.250 45.100 0.053 0.000 0.958 50 G HN 0.833 nan 8.290 nan 0.000 0.479 51 L N 0.846 122.100 121.223 0.052 0.000 2.678 51 L HA -0.007 4.333 4.340 0.000 0.000 0.285 51 L C 1.278 178.194 176.870 0.077 0.000 1.233 51 L CA 1.640 56.512 54.840 0.054 0.000 0.920 51 L CB -0.760 41.323 42.059 0.040 0.000 1.176 51 L HN 0.931 nan 8.230 nan 0.000 0.495 52 N N 0.464 119.219 118.700 0.091 0.000 2.900 52 N HA -0.222 4.518 4.740 0.000 0.000 0.240 52 N C -0.411 175.228 175.510 0.215 0.000 0.953 52 N CA 0.976 54.108 53.050 0.138 0.000 0.950 52 N CB -0.735 37.824 38.487 0.121 0.000 1.102 52 N HN 0.748 nan 8.380 nan 0.000 0.593 53 E N -0.149 120.161 120.200 0.184 0.000 2.398 53 E HA 0.038 4.388 4.350 0.000 0.000 0.263 53 E C -0.409 176.381 176.600 0.317 0.000 1.046 53 E CA -0.046 56.494 56.400 0.232 0.000 0.908 53 E CB 0.411 30.208 29.700 0.162 0.000 0.963 53 E HN 0.102 nan 8.360 nan 0.000 0.431 54 W N 2.483 123.753 121.300 -0.050 0.000 2.365 54 W HA 0.309 4.969 4.660 0.000 0.000 0.316 54 W C -0.244 176.234 176.519 -0.068 0.000 1.164 54 W CA -0.449 56.791 57.345 -0.174 0.000 1.204 54 W CB 0.599 29.728 29.460 -0.552 0.000 1.213 54 W HN 0.189 nan 8.180 nan 0.000 0.539 55 V N 1.285 121.262 119.914 0.105 0.000 3.160 55 V HA 0.652 4.772 4.120 0.000 0.000 0.310 55 V C -1.007 175.098 176.094 0.019 0.000 1.181 55 V CA -1.663 60.681 62.300 0.073 0.000 1.047 55 V CB 1.913 33.773 31.823 0.061 0.000 1.068 55 V HN 0.301 nan 8.190 nan 0.000 0.441 56 L N 1.785 123.022 121.223 0.023 0.000 2.287 56 L HA 0.666 5.006 4.340 0.000 0.000 0.287 56 L C -0.829 176.036 176.870 -0.009 0.000 1.022 56 L CA -0.750 54.083 54.840 -0.012 0.000 0.814 56 L CB 1.842 43.901 42.059 0.001 0.000 1.217 56 L HN 0.543 nan 8.230 nan 0.000 0.420 57 V N 3.103 122.993 119.914 -0.041 0.000 2.357 57 V HA 0.498 4.618 4.120 0.000 0.000 0.284 57 V C 0.434 176.513 176.094 -0.024 0.000 1.018 57 V CA -0.601 61.699 62.300 0.001 0.000 0.841 57 V CB 1.436 33.312 31.823 0.087 0.000 0.991 57 V HN 0.834 nan 8.190 nan 0.000 0.437 58 A N 5.780 128.602 122.820 0.003 0.000 2.328 58 A HA 0.789 5.110 4.320 0.000 0.000 0.284 58 A C 0.077 177.672 177.584 0.018 0.000 1.160 58 A CA -0.374 51.661 52.037 -0.003 0.000 0.818 58 A CB 0.434 19.436 19.000 0.002 0.000 1.087 58 A HN 0.833 nan 8.150 nan 0.000 0.504 59 R N 0.903 121.410 120.500 0.012 0.000 2.720 59 R HA 0.711 5.051 4.340 0.000 0.000 0.272 59 R C 1.009 177.316 176.300 0.011 0.000 0.991 59 R CA 0.901 57.017 56.100 0.027 0.000 1.010 59 R CB 1.477 31.802 30.300 0.041 0.000 1.141 59 R HN 1.667 nan 8.270 nan 0.000 0.494 60 G N 0.142 108.948 108.800 0.011 0.000 2.539 60 G HA2 -0.363 3.598 3.960 0.000 0.000 0.256 60 G HA3 -0.363 3.598 3.960 0.000 0.000 0.256 60 G C 0.662 175.564 174.900 0.003 0.000 1.233 60 G CA 0.287 45.389 45.100 0.003 0.000 0.936 60 G HN 0.782 nan 8.290 nan 0.000 0.571 61 S N 0.298 115.998 115.700 0.001 0.000 2.547 61 S HA 0.306 4.777 4.470 0.000 0.000 0.235 61 S C 2.488 177.090 174.600 0.002 0.000 0.980 61 S CA 1.540 59.740 58.200 0.001 0.000 0.941 61 S CB -0.243 62.957 63.200 -0.000 0.000 0.763 61 S HN 2.108 nan 8.310 nan 0.000 0.532 62 A N 1.679 124.500 122.820 0.001 0.000 1.972 62 A HA 0.359 4.679 4.320 0.000 0.000 0.219 62 A C 2.376 179.962 177.584 0.005 0.000 1.169 62 A CA 1.297 53.335 52.037 0.001 0.000 0.635 62 A CB -1.235 17.764 19.000 -0.001 0.000 0.810 62 A HN 0.937 nan 8.150 nan 0.000 0.446 63 A N -1.158 121.667 122.820 0.007 0.000 2.239 63 A HA 0.047 4.367 4.320 0.000 0.000 0.209 63 A C 1.852 179.442 177.584 0.010 0.000 1.171 63 A CA 0.557 52.601 52.037 0.011 0.000 0.768 63 A CB -0.261 18.748 19.000 0.015 0.000 0.790 63 A HN 0.427 nan 8.150 nan 0.000 0.478 64 R N -0.715 119.789 120.500 0.007 0.000 2.546 64 R HA 0.132 4.472 4.340 0.000 0.000 0.320 64 R C 0.120 176.423 176.300 0.006 0.000 1.021 64 R CA -0.141 55.962 56.100 0.006 0.000 1.088 64 R CB 0.323 30.626 30.300 0.005 0.000 1.278 64 R HN 0.149 nan 8.270 nan 0.000 0.557 65 K N 0.740 121.143 120.400 0.006 0.000 2.446 65 K HA 0.153 4.473 4.320 0.000 0.000 0.203 65 K C 0.270 176.874 176.600 0.006 0.000 1.027 65 K CA 0.194 56.484 56.287 0.005 0.000 1.166 65 K CB 0.580 33.082 32.500 0.004 0.000 0.869 65 K HN 0.160 nan 8.250 nan 0.000 0.504 66 E N 1.009 121.213 120.200 0.007 0.000 2.232 66 E HA 0.131 4.481 4.350 0.000 0.000 0.264 66 E C 1.001 177.605 176.600 0.007 0.000 0.973 66 E CA -0.434 55.970 56.400 0.008 0.000 0.849 66 E CB 1.586 31.291 29.700 0.010 0.000 1.198 66 E HN -0.149 nan 8.360 nan 0.000 0.407 67 R N 1.622 122.126 120.500 0.007 0.000 2.271 67 R HA -0.229 4.111 4.340 0.000 0.000 0.235 67 R C 1.126 177.429 176.300 0.006 0.000 1.112 67 R CA 2.470 58.573 56.100 0.006 0.000 0.886 67 R CB -1.116 29.188 30.300 0.007 0.000 0.934 67 R HN 0.589 nan 8.270 nan 0.000 0.420 68 G N -0.216 108.588 108.800 0.007 0.000 3.820 68 G HA2 0.060 4.020 3.960 0.000 0.000 0.293 68 G HA3 0.060 4.020 3.960 0.000 0.000 0.293 68 G C 0.019 174.923 174.900 0.006 0.000 1.152 68 G CA -0.354 44.750 45.100 0.006 0.000 0.921 68 G HN 0.397 nan 8.290 nan 0.000 0.544 69 N N 0.228 118.932 118.700 0.007 0.000 2.187 69 N HA 0.061 4.801 4.740 0.000 0.000 0.212 69 N C 1.969 177.482 175.510 0.006 0.000 1.152 69 N CA 0.348 53.403 53.050 0.007 0.000 0.872 69 N CB 0.888 39.380 38.487 0.008 0.000 1.025 69 N HN 0.237 nan 8.380 nan 0.000 0.514 70 G N 0.234 109.037 108.800 0.005 0.000 2.534 70 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 70 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 70 G C 0.701 175.603 174.900 0.003 0.000 1.128 70 G CA 0.514 45.616 45.100 0.004 0.000 0.784 70 G HN 0.127 nan 8.290 nan 0.000 0.542 71 D N -0.316 120.086 120.400 0.003 0.000 2.462 71 D HA 0.173 4.813 4.640 0.000 0.000 0.221 71 D C 0.683 176.985 176.300 0.003 0.000 1.173 71 D CA -0.142 53.860 54.000 0.003 0.000 0.831 71 D CB 0.578 41.379 40.800 0.003 0.000 1.001 71 D HN 0.211 nan 8.370 nan 0.000 0.499 72 R N 1.279 121.781 120.500 0.004 0.000 2.540 72 R HA 0.309 4.649 4.340 0.000 0.000 0.287 72 R C -2.123 174.179 176.300 0.004 0.000 0.980 72 R CA -1.581 54.521 56.100 0.004 0.000 0.966 72 R CB 1.248 31.551 30.300 0.006 0.000 1.106 72 R HN -0.164 nan 8.270 nan 0.000 0.480 73 P HA 0.046 nan 4.420 nan 0.000 0.249 73 P C -0.586 176.716 177.300 0.003 0.000 1.686 73 P CA 0.272 63.374 63.100 0.002 0.000 0.873 73 P CB -0.067 31.634 31.700 0.002 0.000 1.828 74 L N 0.562 121.788 121.223 0.005 0.000 2.281 74 L HA 0.195 4.535 4.340 0.000 0.000 0.285 74 L C 1.403 178.276 176.870 0.005 0.000 1.074 74 L CA -0.041 54.803 54.840 0.007 0.000 0.817 74 L CB 0.701 42.766 42.059 0.010 0.000 1.168 74 L HN -0.104 nan 8.230 nan 0.000 0.434 75 D N 1.869 122.272 120.400 0.004 0.000 2.301 75 D HA 0.229 4.869 4.640 0.000 0.000 0.206 75 D C 0.098 176.405 176.300 0.011 0.000 0.979 75 D CA 0.460 54.461 54.000 0.001 0.000 0.874 75 D CB 0.621 41.416 40.800 -0.009 0.000 0.968 75 D HN 0.566 nan 8.370 nan 0.000 0.510 76 A N 0.197 123.029 122.820 0.020 0.000 2.513 76 A HA 0.610 4.930 4.320 0.000 0.000 0.296 76 A C -1.355 176.251 177.584 0.038 0.000 1.052 76 A CA -0.649 51.411 52.037 0.040 0.000 0.714 76 A CB 1.176 20.205 19.000 0.048 0.000 1.279 76 A HN 0.125 nan 8.150 nan 0.000 0.397 77 M N 2.604 122.228 119.600 0.040 0.000 2.518 77 M HA 0.623 5.103 4.480 0.000 0.000 0.300 77 M C -1.744 174.580 176.300 0.040 0.000 1.175 77 M CA -0.675 54.645 55.300 0.034 0.000 0.890 77 M CB 2.127 34.741 32.600 0.023 0.000 1.710 77 M HN 0.414 nan 8.290 nan 0.000 0.453 78 V N 5.504 125.442 119.914 0.040 0.000 2.353 78 V HA 0.164 4.284 4.120 0.000 0.000 0.264 78 V C 0.717 176.831 176.094 0.033 0.000 1.049 78 V CA -0.269 62.056 62.300 0.041 0.000 0.896 78 V CB 0.635 32.485 31.823 0.046 0.000 1.025 78 V HN 0.822 nan 8.190 nan 0.000 0.475 79 V N 1.954 121.884 119.914 0.027 0.000 3.650 79 V HA 0.693 4.813 4.120 0.000 0.000 0.271 79 V C 0.766 176.876 176.094 0.027 0.000 1.281 79 V CA 0.680 62.994 62.300 0.023 0.000 1.120 79 V CB -0.075 31.758 31.823 0.016 0.000 0.856 79 V HN 0.817 nan 8.190 nan 0.000 0.443 80 G N 0.879 109.700 108.800 0.034 0.000 2.579 80 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 80 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 80 G C -1.612 173.325 174.900 0.062 0.000 1.484 80 G CA -0.349 44.778 45.100 0.044 0.000 0.813 80 G HN 0.611 nan 8.290 nan 0.000 0.515 81 I N -0.933 119.680 120.570 0.073 0.000 2.359 81 I HA 0.730 4.900 4.170 0.000 0.000 0.294 81 I C -0.337 175.856 176.117 0.127 0.000 0.987 81 I CA -1.089 60.274 61.300 0.104 0.000 1.225 81 I CB 1.312 39.371 38.000 0.098 0.000 1.366 81 I HN 0.371 nan 8.210 nan 0.000 0.466 82 I N 6.271 126.953 120.570 0.186 0.000 2.371 82 I HA 0.218 4.388 4.170 0.000 0.000 0.290 82 I C 0.415 176.707 176.117 0.292 0.000 1.028 82 I CA 0.129 61.569 61.300 0.233 0.000 1.345 82 I CB 0.828 39.007 38.000 0.298 0.000 1.407 82 I HN 0.663 nan 8.210 nan 0.000 0.501 83 D N 2.681 123.188 120.400 0.178 0.000 2.214 83 D HA 0.009 4.650 4.640 0.000 0.000 0.217 83 D C 0.834 177.149 176.300 0.025 0.000 0.973 83 D CA 1.188 55.234 54.000 0.078 0.000 0.880 83 D CB 0.232 41.047 40.800 0.025 0.000 1.031 83 D HN 0.611 nan 8.370 nan 0.000 0.468 84 T N -2.010 112.597 114.554 0.088 0.000 2.923 84 T HA 0.589 4.939 4.350 0.000 0.000 0.311 84 T C -1.136 173.658 174.700 0.157 0.000 1.183 84 T CA -0.861 61.279 62.100 0.067 0.000 1.020 84 T CB 2.044 70.898 68.868 -0.025 0.000 1.165 84 T HN -0.209 nan 8.240 nan 0.000 0.482 85 V N 3.681 123.708 119.914 0.188 0.000 2.407 85 V HA 0.520 4.640 4.120 0.000 0.000 0.291 85 V C -0.702 175.458 176.094 0.109 0.000 1.018 85 V CA -0.937 61.468 62.300 0.174 0.000 0.842 85 V CB 1.416 33.394 31.823 0.258 0.000 0.996 85 V HN 0.898 nan 8.190 nan 0.000 0.426 86 N N 3.843 122.587 118.700 0.073 0.000 2.444 86 N HA 0.562 5.303 4.740 0.000 0.000 0.262 86 N C -0.151 175.386 175.510 0.044 0.000 0.974 86 N CA -0.151 52.927 53.050 0.046 0.000 0.933 86 N CB 2.444 40.948 38.487 0.028 0.000 1.137 86 N HN 0.570 nan 8.380 nan 0.000 0.498 87 V N -0.512 119.428 119.914 0.042 0.000 3.369 87 V HA 0.719 4.839 4.120 0.000 0.000 0.301 87 V C 1.347 177.456 176.094 0.025 0.000 1.184 87 V CA -0.532 61.790 62.300 0.036 0.000 1.013 87 V CB 0.517 32.366 31.823 0.044 0.000 1.230 87 V HN 0.475 nan 8.190 nan 0.000 0.464 88 A N 0.185 123.018 122.820 0.022 0.000 1.929 88 A HA -0.045 4.275 4.320 0.000 0.000 0.216 88 A C 2.262 179.855 177.584 0.015 0.000 1.176 88 A CA 2.124 54.170 52.037 0.016 0.000 0.628 88 A CB -1.172 17.837 19.000 0.014 0.000 0.816 88 A HN 1.425 nan 8.150 nan 0.000 0.444 89 S N -1.724 113.987 115.700 0.018 0.000 2.423 89 S HA 0.386 4.857 4.470 0.000 0.000 0.231 89 S C 1.190 175.799 174.600 0.014 0.000 1.014 89 S CA 1.139 59.349 58.200 0.017 0.000 0.965 89 S CB -0.402 62.810 63.200 0.021 0.000 0.785 89 S HN 1.830 nan 8.310 nan 0.000 0.495 90 G N 0.201 109.010 108.800 0.016 0.000 2.247 90 G HA2 0.160 4.120 3.960 0.000 0.000 0.229 90 G HA3 0.160 4.120 3.960 0.000 0.000 0.229 90 G C -1.102 173.807 174.900 0.016 0.000 1.345 90 G CA -0.416 44.690 45.100 0.011 0.000 1.100 90 G HN 0.306 nan 8.290 nan 0.000 0.473 91 S N 1.107 116.810 115.700 0.005 0.000 2.481 91 S HA 0.356 4.827 4.470 0.000 0.000 0.276 91 S C 1.309 175.924 174.600 0.024 0.000 1.247 91 S CA -0.413 57.790 58.200 0.004 0.000 1.053 91 S CB 1.172 64.351 63.200 -0.035 0.000 0.925 91 S HN 0.646 nan 8.310 nan 0.000 0.491 92 L N 4.411 125.675 121.223 0.067 0.000 2.249 92 L HA 0.331 4.671 4.340 0.000 0.000 0.207 92 L C -0.258 176.697 176.870 0.142 0.000 1.090 92 L CA 1.403 56.315 54.840 0.120 0.000 0.802 92 L CB -0.099 42.060 42.059 0.166 0.000 0.947 92 L HN 0.787 nan 8.230 nan 0.000 0.453 93 Y N 1.247 121.489 120.300 -0.096 0.000 2.519 93 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 93 Y C -1.638 174.116 175.900 -0.243 0.000 1.089 93 Y CA -1.365 56.544 58.100 -0.318 0.000 1.025 93 Y CB 1.057 39.066 38.460 -0.751 0.000 1.318 93 Y HN 0.232 nan 8.280 nan 0.000 0.452 94 N N 4.436 122.543 118.700 -0.989 0.000 2.500 94 N HA 0.187 4.927 4.740 0.000 0.000 0.291 94 N C -0.522 174.318 175.510 -1.116 0.000 1.092 94 N CA -0.969 51.603 53.050 -0.797 0.000 0.890 94 N CB 1.771 40.022 38.487 -0.393 0.000 1.466 94 N HN 0.811 nan 8.380 nan 0.000 0.507 95 K N 0.420 120.229 120.400 -0.984 0.000 2.209 95 K HA -0.008 4.312 4.320 0.000 0.000 0.204 95 K C 0.092 176.488 176.600 -0.341 0.000 1.048 95 K CA 0.644 56.548 56.287 -0.639 0.000 0.940 95 K CB 0.107 32.473 32.500 -0.222 0.000 0.729 95 K HN 0.272 nan 8.250 nan 0.000 0.451 96 R N 0.000 120.330 120.500 -0.283 0.000 2.786 96 R HA 0.000 4.340 4.340 0.000 0.000 0.208 96 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 96 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535