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_B 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 0.000 176.192 176.300 -0.180 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 1.451 121.084 119.800 -0.279 0.000 2.306 2 Q HA 0.759 5.099 4.340 0.000 0.000 0.265 2 Q C -0.972 174.839 176.000 -0.314 0.000 1.022 2 Q CA -0.756 54.775 55.803 -0.453 0.000 0.853 2 Q CB 2.763 30.845 28.738 -1.094 0.000 1.327 2 Q HN 0.776 nan 8.270 nan 0.000 0.449 3 L N 1.259 122.308 121.223 -0.289 0.000 2.367 3 L HA 0.595 4.935 4.340 0.000 0.000 0.275 3 L C 0.083 176.798 176.870 -0.259 0.000 1.129 3 L CA -0.186 54.513 54.840 -0.234 0.000 0.839 3 L CB 0.683 42.587 42.059 -0.258 0.000 1.133 3 L HN 0.650 nan 8.230 nan 0.000 0.453 4 A N 3.671 126.363 122.820 -0.214 0.000 2.609 4 A HA 0.707 5.027 4.320 0.000 0.000 0.291 4 A C -1.367 176.075 177.584 -0.237 0.000 1.096 4 A CA -0.772 51.194 52.037 -0.119 0.000 0.684 4 A CB 1.868 21.000 19.000 0.218 0.000 1.282 4 A HN 0.609 nan 8.150 nan 0.000 0.412 5 K N 0.798 121.076 120.400 -0.204 0.000 2.324 5 K HA 0.633 4.953 4.320 0.000 0.000 0.253 5 K C -1.306 175.273 176.600 -0.035 0.000 0.932 5 K CA -0.494 55.696 56.287 -0.162 0.000 0.799 5 K CB 1.825 34.186 32.500 -0.231 0.000 1.154 5 K HN 0.490 nan 8.250 nan 0.000 0.425 6 V N 6.417 126.344 119.914 0.021 0.000 2.439 6 V HA 0.028 4.148 4.120 0.000 0.000 0.271 6 V C 0.840 176.942 176.094 0.014 0.000 1.040 6 V CA -0.219 62.095 62.300 0.025 0.000 1.002 6 V CB 0.797 32.646 31.823 0.043 0.000 1.000 6 V HN 0.816 nan 8.190 nan 0.000 0.477 7 L N 4.276 125.493 121.223 -0.009 0.000 2.202 7 L HA 0.493 4.833 4.340 0.000 0.000 0.205 7 L C 1.164 178.022 176.870 -0.020 0.000 1.083 7 L CA 1.886 56.712 54.840 -0.022 0.000 0.790 7 L CB -0.423 41.604 42.059 -0.054 0.000 0.942 7 L HN 0.907 nan 8.230 nan 0.000 0.452 8 G N -2.589 106.200 108.800 -0.019 0.000 2.392 8 G HA2 0.330 4.290 3.960 0.000 0.000 0.260 8 G HA3 0.330 4.290 3.960 0.000 0.000 0.260 8 G C -1.256 173.636 174.900 -0.013 0.000 1.226 8 G CA -0.193 44.897 45.100 -0.016 0.000 0.913 8 G HN -0.203 nan 8.290 nan 0.000 0.483 9 T N -0.404 114.141 114.554 -0.015 0.000 2.893 9 T HA 0.634 4.984 4.350 0.000 0.000 0.291 9 T C -1.060 173.630 174.700 -0.017 0.000 1.028 9 T CA -0.315 61.779 62.100 -0.010 0.000 0.995 9 T CB 2.071 70.938 68.868 -0.003 0.000 1.051 9 T HN 0.593 nan 8.240 nan 0.000 0.470 10 V N 3.215 123.122 119.914 -0.011 0.000 2.384 10 V HA 0.453 4.573 4.120 0.000 0.000 0.287 10 V C -0.339 175.751 176.094 -0.007 0.000 1.020 10 V CA -0.567 61.725 62.300 -0.013 0.000 0.850 10 V CB 1.692 33.509 31.823 -0.011 0.000 0.987 10 V HN 0.688 nan 8.190 nan 0.000 0.436 11 V N 4.774 124.683 119.914 -0.008 0.000 2.427 11 V HA 0.627 4.747 4.120 0.000 0.000 0.286 11 V C 0.160 176.251 176.094 -0.004 0.000 1.034 11 V CA -0.049 62.248 62.300 -0.005 0.000 0.893 11 V CB 1.859 33.679 31.823 -0.005 0.000 0.982 11 V HN 0.862 nan 8.190 nan 0.000 0.452 12 S N 2.504 118.203 115.700 -0.002 0.000 2.614 12 S HA 0.445 4.915 4.470 0.000 0.000 0.288 12 S C 0.576 175.176 174.600 -0.000 0.000 1.137 12 S CA 0.155 58.355 58.200 -0.001 0.000 0.992 12 S CB 1.944 65.145 63.200 0.001 0.000 1.026 12 S HN 0.972 nan 8.310 nan 0.000 0.486 13 T N 0.886 115.440 114.554 -0.001 0.000 3.042 13 T HA 0.240 4.590 4.350 0.000 0.000 0.245 13 T C 0.522 175.222 174.700 0.000 0.000 1.029 13 T CA 0.169 62.269 62.100 -0.000 0.000 1.120 13 T CB -0.255 68.612 68.868 -0.001 0.000 0.917 13 T HN 0.453 nan 8.240 nan 0.000 0.467 14 S N 3.075 118.775 115.700 -0.000 0.000 2.681 14 S HA 0.451 4.921 4.470 0.000 0.000 0.313 14 S C -0.243 174.358 174.600 0.001 0.000 1.137 14 S CA -0.784 57.416 58.200 0.000 0.000 1.045 14 S CB -0.265 62.935 63.200 -0.000 0.000 1.208 14 S HN 0.764 nan 8.310 nan 0.000 0.523 15 K N -0.300 120.101 120.400 0.001 0.000 2.533 15 K HA 0.507 4.827 4.320 0.000 0.000 0.284 15 K C -0.745 175.856 176.600 0.002 0.000 1.025 15 K CA -1.170 55.118 56.287 0.002 0.000 0.900 15 K CB 0.377 32.878 32.500 0.003 0.000 1.519 15 K HN 0.282 nan 8.250 nan 0.000 0.432 16 T N -1.535 113.020 114.554 0.003 0.000 2.918 16 T HA 0.147 4.497 4.350 0.000 0.000 0.302 16 T C -1.891 172.811 174.700 0.003 0.000 1.045 16 T CA -1.187 60.915 62.100 0.003 0.000 1.114 16 T CB 0.542 69.411 68.868 0.003 0.000 0.965 16 T HN 0.332 nan 8.240 nan 0.000 0.540 17 P HA -0.041 nan 4.420 nan 0.000 0.221 17 P C 0.770 178.072 177.300 0.003 0.000 1.145 17 P CA 0.908 64.010 63.100 0.003 0.000 0.795 17 P CB -0.167 31.534 31.700 0.002 0.000 0.775 18 N N -1.360 117.342 118.700 0.004 0.000 2.467 18 N HA -0.010 4.730 4.740 0.000 0.000 0.184 18 N C 0.644 176.157 175.510 0.005 0.000 1.106 18 N CA 0.097 53.150 53.050 0.004 0.000 0.892 18 N CB -0.184 38.305 38.487 0.004 0.000 0.969 18 N HN 0.016 nan 8.380 nan 0.000 0.454 19 L N 0.483 121.708 121.223 0.005 0.000 2.769 19 L HA 0.133 4.473 4.340 0.000 0.000 0.240 19 L C 0.574 177.447 176.870 0.006 0.000 1.163 19 L CA 0.263 55.107 54.840 0.006 0.000 0.962 19 L CB -0.475 41.588 42.059 0.006 0.000 1.258 19 L HN 0.049 nan 8.230 nan 0.000 0.513 20 T N -3.012 111.545 114.554 0.005 0.000 2.817 20 T HA 0.526 4.876 4.350 0.000 0.000 0.293 20 T C 1.173 175.876 174.700 0.006 0.000 0.964 20 T CA 0.098 62.201 62.100 0.005 0.000 1.085 20 T CB 1.446 70.316 68.868 0.004 0.000 0.921 20 T HN 0.426 nan 8.240 nan 0.000 0.502 21 G N 1.509 110.312 108.800 0.006 0.000 2.175 21 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 21 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 21 G C 0.072 174.977 174.900 0.008 0.000 0.982 21 G CA -0.062 45.042 45.100 0.007 0.000 0.641 21 G HN 1.482 nan 8.290 nan 0.000 0.527 22 V N 1.226 121.145 119.914 0.009 0.000 2.394 22 V HA 0.674 4.794 4.120 0.000 0.000 0.282 22 V C 0.524 176.624 176.094 0.011 0.000 1.031 22 V CA -1.136 61.170 62.300 0.010 0.000 0.881 22 V CB 1.517 33.347 31.823 0.011 0.000 0.982 22 V HN 0.204 nan 8.190 nan 0.000 0.451 23 K N 5.801 126.209 120.400 0.012 0.000 2.383 23 K HA 0.245 4.565 4.320 0.000 0.000 0.286 23 K C -1.188 175.421 176.600 0.014 0.000 1.051 23 K CA -0.333 55.962 56.287 0.013 0.000 0.974 23 K CB 0.748 33.257 32.500 0.015 0.000 0.968 23 K HN 0.567 nan 8.250 nan 0.000 0.475 24 L N 6.468 127.699 121.223 0.012 0.000 2.276 24 L HA 0.410 4.750 4.340 0.000 0.000 0.286 24 L C -0.092 176.786 176.870 0.012 0.000 1.024 24 L CA -0.264 54.584 54.840 0.013 0.000 0.826 24 L CB 0.874 42.939 42.059 0.010 0.000 1.211 24 L HN 0.427 nan 8.230 nan 0.000 0.422 25 L N 4.080 125.314 121.223 0.017 0.000 2.322 25 L HA 0.446 4.786 4.340 0.000 0.000 0.281 25 L C -0.333 176.546 176.870 0.014 0.000 1.014 25 L CA -1.037 53.812 54.840 0.015 0.000 0.815 25 L CB 2.101 44.174 42.059 0.023 0.000 1.247 25 L HN 0.360 nan 8.230 nan 0.000 0.421 26 L N 5.730 126.951 121.223 -0.004 0.000 2.385 26 L HA 0.300 4.640 4.340 0.000 0.000 0.281 26 L C -0.241 176.621 176.870 -0.013 0.000 1.106 26 L CA -0.017 54.811 54.840 -0.020 0.000 0.856 26 L CB 0.885 42.896 42.059 -0.081 0.000 1.186 26 L HN 0.362 nan 8.230 nan 0.000 0.453 27 V N 2.993 122.912 119.914 0.007 0.000 2.409 27 V HA 0.508 4.628 4.120 0.000 0.000 0.291 27 V C -0.265 175.810 176.094 -0.031 0.000 1.020 27 V CA -0.739 61.564 62.300 0.005 0.000 0.848 27 V CB 1.256 33.109 31.823 0.051 0.000 0.990 27 V HN 0.877 nan 8.190 nan 0.000 0.430 28 Q N 4.283 124.064 119.800 -0.032 0.000 2.288 28 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 28 Q C -0.804 175.218 176.000 0.038 0.000 0.957 28 Q CA -0.524 55.256 55.803 -0.038 0.000 0.919 28 Q CB 0.889 29.600 28.738 -0.044 0.000 1.185 28 Q HN 0.815 nan 8.270 nan 0.000 0.408 29 F N 3.039 122.955 119.950 -0.057 0.000 2.506 29 F HA 0.092 4.619 4.527 0.000 0.000 0.351 29 F C 0.015 175.711 175.800 -0.173 0.000 1.136 29 F CA -0.802 57.128 58.000 -0.116 0.000 1.298 29 F CB 0.558 39.507 39.000 -0.086 0.000 1.145 29 F HN 0.386 nan 8.300 nan 0.000 0.593 30 L N 2.124 123.310 121.223 -0.062 0.000 2.333 30 L HA 0.301 4.641 4.340 0.000 0.000 0.269 30 L C -0.131 176.641 176.870 -0.163 0.000 1.010 30 L CA -0.720 53.990 54.840 -0.217 0.000 0.818 30 L CB 1.447 43.176 42.059 -0.549 0.000 1.306 30 L HN 0.540 nan 8.230 nan 0.000 0.430 31 D N -0.952 119.378 120.400 -0.117 0.000 2.507 31 D HA 0.109 4.749 4.640 0.000 0.000 0.280 31 D C 0.757 177.022 176.300 -0.059 0.000 1.219 31 D CA -0.310 53.647 54.000 -0.071 0.000 1.085 31 D CB 0.147 40.928 40.800 -0.031 0.000 1.134 31 D HN 0.404 nan 8.370 nan 0.000 0.583 32 T N -1.825 112.715 114.554 -0.023 0.000 3.035 32 T HA -0.019 4.331 4.350 0.000 0.000 0.268 32 T C 0.954 175.681 174.700 0.046 0.000 1.109 32 T CA 0.727 62.831 62.100 0.007 0.000 1.119 32 T CB -0.189 68.681 68.868 0.003 0.000 0.900 32 T HN 0.250 nan 8.240 nan 0.000 0.503 33 K N 0.310 120.737 120.400 0.045 0.000 2.498 33 K HA 0.309 4.629 4.320 0.000 0.000 0.207 33 K C 1.122 177.796 176.600 0.125 0.000 1.033 33 K CA 0.183 56.518 56.287 0.080 0.000 1.138 33 K CB 0.615 33.150 32.500 0.057 0.000 0.860 33 K HN 0.279 nan 8.250 nan 0.000 0.490 34 G N 1.592 110.469 108.800 0.128 0.000 2.168 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 34 G C -0.040 174.878 174.900 0.030 0.000 0.997 34 G CA 0.307 45.512 45.100 0.174 0.000 0.708 34 G HN 0.289 nan 8.290 nan 0.000 0.520 35 Q N 0.502 120.297 119.800 -0.009 0.000 2.235 35 Q HA 0.521 4.861 4.340 0.000 0.000 0.250 35 Q C -1.967 173.996 176.000 -0.063 0.000 0.909 35 Q CA -2.075 53.721 55.803 -0.012 0.000 0.910 35 Q CB 1.608 30.354 28.738 0.012 0.000 1.223 35 Q HN 0.286 nan 8.270 nan 0.000 0.432 36 P HA 0.090 nan 4.420 nan 0.000 0.276 36 P C -0.837 176.454 177.300 -0.015 0.000 1.235 36 P CA 0.101 63.171 63.100 -0.050 0.000 0.772 36 P CB 0.745 32.423 31.700 -0.036 0.000 0.871 37 L N 2.612 123.839 121.223 0.006 0.000 2.416 37 L HA 0.314 4.654 4.340 0.000 0.000 0.263 37 L C 2.014 178.906 176.870 0.036 0.000 1.065 37 L CA -0.726 54.134 54.840 0.032 0.000 0.798 37 L CB 0.520 42.621 42.059 0.071 0.000 1.267 37 L HN 0.346 nan 8.230 nan 0.000 0.467 38 E N -0.060 120.162 120.200 0.038 0.000 2.072 38 E HA -0.035 4.315 4.350 0.000 0.000 0.190 38 E C 0.238 176.873 176.600 0.059 0.000 0.982 38 E CA 0.396 56.822 56.400 0.043 0.000 0.803 38 E CB 0.165 29.887 29.700 0.037 0.000 0.755 38 E HN 0.301 nan 8.360 nan 0.000 0.453 39 R N 1.025 121.541 120.500 0.027 0.000 2.638 39 R HA 0.000 4.340 4.340 0.000 0.000 0.268 39 R C -0.292 175.822 176.300 -0.310 0.000 1.006 39 R CA 0.684 56.727 56.100 -0.095 0.000 1.088 39 R CB -0.009 30.337 30.300 0.076 0.000 0.950 39 R HN 0.156 nan 8.270 nan 0.000 0.419 40 Y N -1.565 118.381 120.300 -0.591 0.000 2.689 40 Y HA 0.623 5.173 4.550 0.000 0.000 0.333 40 Y C -1.017 174.438 175.900 -0.741 0.000 1.190 40 Y CA -1.191 56.465 58.100 -0.740 0.000 1.063 40 Y CB 1.543 39.792 38.460 -0.352 0.000 1.294 40 Y HN 0.298 nan 8.280 nan 0.000 0.466 41 E N 0.552 120.521 120.200 -0.385 0.000 2.366 41 E HA 0.460 4.810 4.350 0.000 0.000 0.278 41 E C -1.692 174.960 176.600 0.088 0.000 0.923 41 E CA -0.906 55.368 56.400 -0.211 0.000 0.761 41 E CB 3.000 32.600 29.700 -0.167 0.000 1.231 41 E HN 0.581 nan 8.360 nan 0.000 0.443 42 V N 1.677 121.653 119.914 0.104 0.000 2.334 42 V HA 0.593 4.713 4.120 0.000 0.000 0.267 42 V C -0.016 176.102 176.094 0.040 0.000 1.040 42 V CA -0.345 62.003 62.300 0.080 0.000 0.866 42 V CB 0.773 32.645 31.823 0.081 0.000 1.019 42 V HN 0.693 nan 8.190 nan 0.000 0.468 43 A N 4.078 126.920 122.820 0.037 0.000 2.356 43 A HA 0.875 5.195 4.320 0.000 0.000 0.323 43 A C 0.402 178.004 177.584 0.031 0.000 1.119 43 A CA -0.258 51.800 52.037 0.036 0.000 0.790 43 A CB 1.439 20.470 19.000 0.051 0.000 1.273 43 A HN 0.904 nan 8.150 nan 0.000 0.452 44 G N 0.393 109.209 108.800 0.028 0.000 2.442 44 G HA2 0.443 4.403 3.960 0.000 0.000 0.249 44 G HA3 0.443 4.403 3.960 0.000 0.000 0.249 44 G C -0.835 174.082 174.900 0.027 0.000 1.263 44 G CA 0.015 45.130 45.100 0.024 0.000 0.846 44 G HN 0.638 nan 8.290 nan 0.000 0.555 45 D N 1.075 121.490 120.400 0.025 0.000 2.425 45 D HA 0.221 4.861 4.640 0.000 0.000 0.240 45 D C 0.427 176.742 176.300 0.025 0.000 1.080 45 D CA -0.661 53.356 54.000 0.028 0.000 0.836 45 D CB 1.841 42.658 40.800 0.030 0.000 1.125 45 D HN 0.114 nan 8.370 nan 0.000 0.525 46 V N 3.894 123.823 119.914 0.025 0.000 3.578 46 V HA 0.081 4.201 4.120 0.000 0.000 0.290 46 V C 1.106 177.214 176.094 0.024 0.000 1.376 46 V CA 1.140 63.454 62.300 0.022 0.000 1.083 46 V CB 0.432 32.267 31.823 0.020 0.000 0.911 46 V HN 0.529 nan 8.190 nan 0.000 0.433 47 V N -2.197 117.734 119.914 0.028 0.000 3.570 47 V HA 0.653 4.773 4.120 0.000 0.000 0.257 47 V C 1.367 177.480 176.094 0.031 0.000 1.272 47 V CA 0.874 63.192 62.300 0.030 0.000 1.079 47 V CB -0.021 31.823 31.823 0.035 0.000 0.829 47 V HN 1.148 nan 8.190 nan 0.000 0.454 48 G N 0.756 109.575 108.800 0.032 0.000 2.392 48 G HA2 0.173 4.133 3.960 0.000 0.000 0.215 48 G HA3 0.173 4.133 3.960 0.000 0.000 0.215 48 G C 0.096 175.019 174.900 0.038 0.000 1.097 48 G CA 0.102 45.220 45.100 0.031 0.000 0.840 48 G HN 1.547 nan 8.290 nan 0.000 0.492 49 A N -0.469 122.377 122.820 0.043 0.000 2.322 49 A HA 0.930 5.250 4.320 0.000 0.000 0.269 49 A C 0.994 178.607 177.584 0.048 0.000 1.094 49 A CA 0.627 52.696 52.037 0.053 0.000 0.807 49 A CB 1.135 20.171 19.000 0.060 0.000 1.047 49 A HN 1.888 nan 8.150 nan 0.000 0.487 50 G N -0.500 108.334 108.800 0.056 0.000 2.600 50 G HA2 0.531 4.491 3.960 0.000 0.000 0.303 50 G HA3 0.531 4.491 3.960 0.000 0.000 0.303 50 G C -0.649 174.286 174.900 0.058 0.000 1.253 50 G CA -0.903 44.227 45.100 0.050 0.000 0.974 50 G HN 0.910 nan 8.290 nan 0.000 0.483 51 L N 1.103 122.355 121.223 0.048 0.000 2.615 51 L HA 0.021 4.361 4.340 0.000 0.000 0.284 51 L C 1.094 178.008 176.870 0.074 0.000 1.237 51 L CA 1.056 55.926 54.840 0.049 0.000 0.905 51 L CB -0.083 41.998 42.059 0.036 0.000 1.149 51 L HN 0.761 nan 8.230 nan 0.000 0.499 52 N N 0.859 119.611 118.700 0.086 0.000 2.967 52 N HA -0.212 4.528 4.740 0.000 0.000 0.218 52 N C -0.254 175.385 175.510 0.215 0.000 0.870 52 N CA 1.475 54.606 53.050 0.135 0.000 1.030 52 N CB -0.880 37.684 38.487 0.129 0.000 1.027 52 N HN 0.791 nan 8.380 nan 0.000 0.603 53 E N -0.178 120.132 120.200 0.184 0.000 2.398 53 E HA 0.015 4.365 4.350 0.000 0.000 0.263 53 E C -0.112 176.673 176.600 0.308 0.000 1.046 53 E CA -0.024 56.517 56.400 0.234 0.000 0.908 53 E CB 0.333 30.130 29.700 0.161 0.000 0.963 53 E HN 0.098 nan 8.360 nan 0.000 0.431 54 W N 2.323 123.605 121.300 -0.031 0.000 2.315 54 W HA 0.315 4.975 4.660 0.000 0.000 0.316 54 W C -0.121 176.369 176.519 -0.047 0.000 1.211 54 W CA -0.464 56.793 57.345 -0.147 0.000 1.201 54 W CB 0.649 29.821 29.460 -0.480 0.000 1.184 54 W HN 0.223 nan 8.180 nan 0.000 0.544 55 V N 1.321 121.320 119.914 0.143 0.000 3.130 55 V HA 0.650 4.770 4.120 0.000 0.000 0.310 55 V C -1.078 175.049 176.094 0.053 0.000 1.158 55 V CA -1.657 60.703 62.300 0.099 0.000 1.029 55 V CB 1.864 33.735 31.823 0.080 0.000 1.057 55 V HN 0.324 nan 8.190 nan 0.000 0.436 56 L N 2.103 123.357 121.223 0.051 0.000 2.282 56 L HA 0.677 5.018 4.340 0.000 0.000 0.288 56 L C -0.786 176.098 176.870 0.024 0.000 1.033 56 L CA -0.737 54.115 54.840 0.020 0.000 0.807 56 L CB 1.828 43.901 42.059 0.024 0.000 1.209 56 L HN 0.606 nan 8.230 nan 0.000 0.423 57 V N 2.928 122.845 119.914 0.005 0.000 2.357 57 V HA 0.513 4.634 4.120 0.000 0.000 0.284 57 V C 0.405 176.506 176.094 0.011 0.000 1.018 57 V CA -0.734 61.595 62.300 0.048 0.000 0.841 57 V CB 1.343 33.272 31.823 0.175 0.000 0.991 57 V HN 0.822 nan 8.190 nan 0.000 0.437 58 A N 6.240 129.074 122.820 0.024 0.000 2.366 58 A HA 0.731 5.051 4.320 0.000 0.000 0.272 58 A C 0.304 177.906 177.584 0.030 0.000 1.135 58 A CA -0.380 51.665 52.037 0.013 0.000 0.804 58 A CB 0.364 19.372 19.000 0.013 0.000 1.064 58 A HN 0.883 nan 8.150 nan 0.000 0.499 59 R N 1.495 122.007 120.500 0.019 0.000 2.828 59 R HA 0.747 5.087 4.340 0.000 0.000 0.264 59 R C 0.733 177.042 176.300 0.015 0.000 1.022 59 R CA 0.003 56.122 56.100 0.032 0.000 1.021 59 R CB 1.315 31.643 30.300 0.047 0.000 1.163 59 R HN 1.532 nan 8.270 nan 0.000 0.494 60 G N 0.355 109.163 108.800 0.014 0.000 2.598 60 G HA2 -0.371 3.590 3.960 0.000 0.000 0.244 60 G HA3 -0.371 3.590 3.960 0.000 0.000 0.244 60 G C 0.699 175.603 174.900 0.006 0.000 1.302 60 G CA 0.162 45.266 45.100 0.006 0.000 0.903 60 G HN 0.733 nan 8.290 nan 0.000 0.575 61 S N -0.165 115.537 115.700 0.003 0.000 2.493 61 S HA 0.146 4.616 4.470 0.000 0.000 0.243 61 S C 2.535 177.138 174.600 0.004 0.000 0.991 61 S CA 1.896 60.098 58.200 0.003 0.000 0.957 61 S CB -0.423 62.777 63.200 0.001 0.000 0.756 61 S HN 2.129 nan 8.310 nan 0.000 0.521 62 A N 1.999 124.821 122.820 0.004 0.000 1.933 62 A HA 0.336 4.656 4.320 0.000 0.000 0.218 62 A C 2.457 180.046 177.584 0.008 0.000 1.175 62 A CA 1.379 53.419 52.037 0.005 0.000 0.628 62 A CB -1.355 17.647 19.000 0.003 0.000 0.814 62 A HN 0.904 nan 8.150 nan 0.000 0.444 63 A N -0.527 122.300 122.820 0.011 0.000 2.225 63 A HA -0.067 4.253 4.320 0.000 0.000 0.215 63 A C 1.825 179.417 177.584 0.012 0.000 1.164 63 A CA 1.023 53.069 52.037 0.015 0.000 0.710 63 A CB -0.336 18.675 19.000 0.019 0.000 0.780 63 A HN 0.537 nan 8.150 nan 0.000 0.473 64 R N -1.432 119.073 120.500 0.009 0.000 2.586 64 R HA 0.172 4.512 4.340 0.000 0.000 0.336 64 R C 0.192 176.496 176.300 0.007 0.000 1.060 64 R CA -0.080 56.025 56.100 0.008 0.000 1.079 64 R CB 0.186 30.490 30.300 0.006 0.000 1.317 64 R HN 0.069 nan 8.270 nan 0.000 0.568 65 K N 1.285 121.690 120.400 0.008 0.000 2.675 65 K HA 0.125 4.445 4.320 0.000 0.000 0.213 65 K C -0.706 175.898 176.600 0.008 0.000 1.074 65 K CA 0.094 56.385 56.287 0.007 0.000 1.172 65 K CB 0.357 32.860 32.500 0.006 0.000 0.927 65 K HN 0.071 nan 8.250 nan 0.000 0.471 66 E N -0.347 119.858 120.200 0.009 0.000 2.250 66 E HA 0.271 4.621 4.350 0.000 0.000 0.269 66 E C 0.721 177.326 176.600 0.008 0.000 1.018 66 E CA -0.646 55.760 56.400 0.010 0.000 0.873 66 E CB 1.000 30.707 29.700 0.011 0.000 1.134 66 E HN -0.059 nan 8.360 nan 0.000 0.403 67 R N 1.695 122.200 120.500 0.008 0.000 2.196 67 R HA -0.226 4.114 4.340 0.000 0.000 0.244 67 R C 0.813 177.117 176.300 0.007 0.000 1.121 67 R CA 2.204 58.308 56.100 0.007 0.000 0.930 67 R CB -0.580 29.725 30.300 0.007 0.000 0.890 67 R HN 0.690 nan 8.270 nan 0.000 0.435 68 G N -0.829 107.976 108.800 0.007 0.000 4.098 68 G HA2 0.134 4.094 3.960 0.000 0.000 0.300 68 G HA3 0.134 4.094 3.960 0.000 0.000 0.300 68 G C -0.082 174.823 174.900 0.007 0.000 1.187 68 G CA -0.461 44.643 45.100 0.007 0.000 0.964 68 G HN 0.390 nan 8.290 nan 0.000 0.559 69 N N 0.221 118.926 118.700 0.007 0.000 2.200 69 N HA 0.050 4.790 4.740 0.000 0.000 0.224 69 N C 1.950 177.464 175.510 0.007 0.000 1.179 69 N CA 0.243 53.297 53.050 0.008 0.000 0.877 69 N CB 1.320 39.812 38.487 0.009 0.000 1.072 69 N HN 0.300 nan 8.380 nan 0.000 0.519 70 G N 1.067 109.871 108.800 0.006 0.000 2.422 70 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 70 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 70 G C 0.769 175.671 174.900 0.004 0.000 1.140 70 G CA 0.804 45.907 45.100 0.005 0.000 0.775 70 G HN 0.159 nan 8.290 nan 0.000 0.545 71 D N -0.377 120.026 120.400 0.004 0.000 2.424 71 D HA 0.191 4.831 4.640 0.000 0.000 0.220 71 D C 0.815 177.117 176.300 0.004 0.000 1.150 71 D CA -0.154 53.849 54.000 0.004 0.000 0.831 71 D CB 0.476 41.278 40.800 0.003 0.000 0.981 71 D HN 0.218 nan 8.370 nan 0.000 0.500 72 R N 1.246 121.749 120.500 0.005 0.000 2.540 72 R HA 0.334 4.674 4.340 0.000 0.000 0.287 72 R C -2.124 174.179 176.300 0.005 0.000 0.980 72 R CA -1.668 54.435 56.100 0.005 0.000 0.966 72 R CB 1.071 31.375 30.300 0.007 0.000 1.106 72 R HN -0.147 nan 8.270 nan 0.000 0.480 73 P HA 0.041 nan 4.420 nan 0.000 0.249 73 P C -0.803 176.500 177.300 0.005 0.000 1.686 73 P CA 0.244 63.346 63.100 0.004 0.000 0.873 73 P CB -0.068 31.634 31.700 0.003 0.000 1.828 74 L N 1.764 122.991 121.223 0.006 0.000 2.275 74 L HA 0.247 4.587 4.340 0.000 0.000 0.288 74 L C 1.527 178.402 176.870 0.008 0.000 1.046 74 L CA -0.257 54.589 54.840 0.009 0.000 0.805 74 L CB 1.145 43.211 42.059 0.012 0.000 1.193 74 L HN -0.045 nan 8.230 nan 0.000 0.426 75 D N 1.178 121.582 120.400 0.007 0.000 2.379 75 D HA 0.197 4.837 4.640 0.000 0.000 0.208 75 D C 0.140 176.449 176.300 0.016 0.000 1.065 75 D CA 0.116 54.119 54.000 0.006 0.000 0.848 75 D CB 0.767 41.565 40.800 -0.004 0.000 0.949 75 D HN 0.391 nan 8.370 nan 0.000 0.509 76 A N -0.159 122.674 122.820 0.023 0.000 2.517 76 A HA 0.707 5.027 4.320 0.000 0.000 0.297 76 A C -1.572 176.036 177.584 0.040 0.000 1.050 76 A CA -0.811 51.252 52.037 0.043 0.000 0.694 76 A CB 1.780 20.809 19.000 0.048 0.000 1.277 76 A HN 0.124 nan 8.150 nan 0.000 0.400 77 M N 2.511 122.138 119.600 0.046 0.000 2.324 77 M HA 0.516 4.996 4.480 0.000 0.000 0.288 77 M C -1.701 174.627 176.300 0.046 0.000 1.097 77 M CA -0.397 54.926 55.300 0.039 0.000 0.928 77 M CB 1.997 34.613 32.600 0.028 0.000 1.648 77 M HN 0.436 nan 8.290 nan 0.000 0.460 78 V N 6.091 126.033 119.914 0.046 0.000 2.415 78 V HA 0.192 4.312 4.120 0.000 0.000 0.267 78 V C 0.871 176.989 176.094 0.039 0.000 1.042 78 V CA 0.249 62.578 62.300 0.049 0.000 1.000 78 V CB 0.324 32.178 31.823 0.052 0.000 1.015 78 V HN 0.828 nan 8.190 nan 0.000 0.478 79 V N 2.250 122.186 119.914 0.036 0.000 3.578 79 V HA 0.732 4.852 4.120 0.000 0.000 0.290 79 V C 0.683 176.797 176.094 0.033 0.000 1.376 79 V CA 0.752 63.070 62.300 0.030 0.000 1.083 79 V CB 0.097 31.934 31.823 0.023 0.000 0.911 79 V HN 0.854 nan 8.190 nan 0.000 0.433 80 G N -0.007 108.818 108.800 0.042 0.000 2.579 80 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 80 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 80 G C -1.493 173.447 174.900 0.067 0.000 1.484 80 G CA -0.852 44.278 45.100 0.049 0.000 0.813 80 G HN 0.188 nan 8.290 nan 0.000 0.515 81 I N 0.916 121.531 120.570 0.075 0.000 2.359 81 I HA 0.393 4.563 4.170 0.000 0.000 0.294 81 I C -0.131 176.060 176.117 0.122 0.000 0.987 81 I CA -0.710 60.652 61.300 0.104 0.000 1.225 81 I CB 1.804 39.862 38.000 0.097 0.000 1.366 81 I HN 0.220 nan 8.210 nan 0.000 0.466 82 I N 5.512 126.188 120.570 0.176 0.000 2.352 82 I HA 0.077 4.247 4.170 0.000 0.000 0.290 82 I C 0.853 177.110 176.117 0.234 0.000 1.036 82 I CA 0.015 61.439 61.300 0.207 0.000 1.336 82 I CB 0.944 39.105 38.000 0.269 0.000 1.407 82 I HN 0.587 nan 8.210 nan 0.000 0.497 83 D N 2.823 123.308 120.400 0.141 0.000 2.144 83 D HA -0.007 4.633 4.640 0.000 0.000 0.207 83 D C 0.859 177.169 176.300 0.016 0.000 0.970 83 D CA 1.280 55.315 54.000 0.060 0.000 0.853 83 D CB 0.441 41.251 40.800 0.016 0.000 1.007 83 D HN 0.540 nan 8.370 nan 0.000 0.469 84 T N -0.468 114.127 114.554 0.068 0.000 2.932 84 T HA 0.458 4.808 4.350 0.000 0.000 0.318 84 T C -1.798 172.969 174.700 0.111 0.000 1.265 84 T CA -0.704 61.423 62.100 0.045 0.000 1.036 84 T CB 1.640 70.484 68.868 -0.040 0.000 1.209 84 T HN -0.250 nan 8.240 nan 0.000 0.484 85 V N 4.696 124.687 119.914 0.129 0.000 2.376 85 V HA 0.508 4.628 4.120 0.000 0.000 0.287 85 V C -0.262 175.882 176.094 0.083 0.000 1.015 85 V CA -0.929 61.451 62.300 0.133 0.000 0.834 85 V CB 1.204 33.154 31.823 0.211 0.000 1.001 85 V HN 0.922 nan 8.190 nan 0.000 0.428 86 N N 3.045 121.780 118.700 0.057 0.000 2.424 86 N HA 0.678 5.418 4.740 0.000 0.000 0.271 86 N C -0.268 175.264 175.510 0.037 0.000 0.985 86 N CA -0.591 52.480 53.050 0.036 0.000 0.921 86 N CB 2.504 41.003 38.487 0.021 0.000 1.149 86 N HN 0.606 nan 8.380 nan 0.000 0.492 87 V N -0.429 119.507 119.914 0.035 0.000 3.302 87 V HA 0.701 4.821 4.120 0.000 0.000 0.304 87 V C 1.206 177.313 176.094 0.022 0.000 1.209 87 V CA -0.563 61.756 62.300 0.032 0.000 1.032 87 V CB 0.700 32.547 31.823 0.040 0.000 1.219 87 V HN 0.595 nan 8.190 nan 0.000 0.469 88 A N -0.222 122.609 122.820 0.019 0.000 1.929 88 A HA -0.035 4.285 4.320 0.000 0.000 0.216 88 A C 2.114 179.705 177.584 0.013 0.000 1.176 88 A CA 2.021 54.066 52.037 0.014 0.000 0.628 88 A CB -1.146 17.862 19.000 0.013 0.000 0.816 88 A HN 1.011 nan 8.150 nan 0.000 0.444 89 S N -1.051 114.659 115.700 0.016 0.000 2.423 89 S HA 0.359 4.829 4.470 0.000 0.000 0.231 89 S C 1.189 175.796 174.600 0.011 0.000 1.014 89 S CA 0.889 59.097 58.200 0.014 0.000 0.965 89 S CB -0.267 62.944 63.200 0.019 0.000 0.785 89 S HN 1.474 nan 8.310 nan 0.000 0.495 90 G N 0.545 109.353 108.800 0.012 0.000 2.288 90 G HA2 0.120 4.080 3.960 0.000 0.000 0.227 90 G HA3 0.120 4.080 3.960 0.000 0.000 0.227 90 G C -0.931 173.974 174.900 0.009 0.000 1.339 90 G CA -0.355 44.749 45.100 0.006 0.000 1.057 90 G HN 0.162 nan 8.290 nan 0.000 0.470 91 S N 0.605 116.304 115.700 -0.002 0.000 2.505 91 S HA 0.402 4.872 4.470 0.000 0.000 0.276 91 S C 1.234 175.839 174.600 0.009 0.000 1.274 91 S CA -0.327 57.869 58.200 -0.007 0.000 1.053 91 S CB 0.777 63.951 63.200 -0.043 0.000 0.919 91 S HN 0.855 nan 8.310 nan 0.000 0.490 92 L N 5.884 127.133 121.223 0.043 0.000 2.249 92 L HA 0.388 4.728 4.340 0.000 0.000 0.207 92 L C -0.289 176.634 176.870 0.089 0.000 1.090 92 L CA 1.350 56.243 54.840 0.088 0.000 0.802 92 L CB -0.428 41.716 42.059 0.141 0.000 0.947 92 L HN 0.831 nan 8.230 nan 0.000 0.453 93 Y N 1.053 121.259 120.300 -0.158 0.000 2.480 93 Y HA 0.408 4.958 4.550 0.000 0.000 0.329 93 Y C -1.459 174.274 175.900 -0.277 0.000 1.127 93 Y CA -1.226 56.652 58.100 -0.371 0.000 1.037 93 Y CB 1.110 39.055 38.460 -0.858 0.000 1.320 93 Y HN 0.077 nan 8.280 nan 0.000 0.446 94 N N 5.859 124.000 118.700 -0.932 0.000 2.430 94 N HA 0.183 4.923 4.740 0.000 0.000 0.290 94 N C -0.220 174.660 175.510 -1.050 0.000 1.063 94 N CA -0.790 51.828 53.050 -0.719 0.000 0.883 94 N CB 2.210 40.467 38.487 -0.384 0.000 1.465 94 N HN 0.850 nan 8.380 nan 0.000 0.493 95 K N 0.898 120.794 120.400 -0.840 0.000 2.209 95 K HA -0.033 4.287 4.320 0.000 0.000 0.204 95 K C 0.461 176.867 176.600 -0.324 0.000 1.048 95 K CA 0.791 56.738 56.287 -0.567 0.000 0.940 95 K CB 0.350 32.740 32.500 -0.184 0.000 0.729 95 K HN 0.383 nan 8.250 nan 0.000 0.451 96 R N 0.000 120.340 120.500 -0.267 0.000 2.786 96 R HA 0.000 4.340 4.340 0.000 0.000 0.208 96 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 96 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535