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 3knm_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 3.321 123.722 120.400 0.003 0.000 2.295 2 K HA 0.648 4.968 4.320 0.000 0.000 0.270 2 K C -0.819 175.776 176.600 -0.008 0.000 1.011 2 K CA -0.298 55.989 56.287 -0.001 0.000 0.953 2 K CB 1.049 33.550 32.500 0.001 0.000 0.956 2 K HN 0.495 nan 8.250 nan 0.000 0.477 3 V N -0.735 119.170 119.914 -0.014 0.000 2.971 3 V HA 0.467 4.587 4.120 0.000 0.000 0.309 3 V C -0.019 176.064 176.094 -0.018 0.000 1.130 3 V CA -1.244 61.043 62.300 -0.021 0.000 0.964 3 V CB 1.453 33.252 31.823 -0.039 0.000 1.029 3 V HN 0.688 nan 8.190 nan 0.000 0.427 4 I N 4.030 124.590 120.570 -0.016 0.000 2.436 4 I HA 0.243 4.413 4.170 0.000 0.000 0.289 4 I C -0.221 175.887 176.117 -0.015 0.000 1.083 4 I CA -0.076 61.217 61.300 -0.012 0.000 1.372 4 I CB 0.658 38.652 38.000 -0.010 0.000 1.408 4 I HN 0.463 nan 8.210 nan 0.000 0.516 5 L N 7.368 128.584 121.223 -0.011 0.000 2.453 5 L HA 0.213 4.553 4.340 0.000 0.000 0.261 5 L C 0.749 177.615 176.870 -0.006 0.000 1.179 5 L CA 0.321 55.155 54.840 -0.009 0.000 0.813 5 L CB 0.234 42.293 42.059 0.000 0.000 1.110 5 L HN 0.534 nan 8.230 nan 0.000 0.466 6 L N 0.436 121.656 121.223 -0.005 0.000 3.333 6 L HA 0.456 4.796 4.340 0.000 0.000 0.299 6 L C -0.514 176.357 176.870 0.002 0.000 1.256 6 L CA -0.012 54.825 54.840 -0.004 0.000 1.037 6 L CB 0.445 42.498 42.059 -0.010 0.000 1.423 6 L HN 0.697 nan 8.230 nan 0.000 0.605 7 E N 0.275 120.481 120.200 0.009 0.000 4.201 7 E HA 0.171 4.521 4.350 0.000 0.000 0.384 7 E C -2.611 174.006 176.600 0.028 0.000 1.071 7 E CA -0.718 55.691 56.400 0.016 0.000 0.820 7 E CB 0.677 30.387 29.700 0.016 0.000 1.222 7 E HN -0.181 nan 8.360 nan 0.000 0.546 8 P HA 0.190 nan 4.420 nan 0.000 0.285 8 P C -0.417 176.913 177.300 0.051 0.000 1.587 8 P CA 0.058 63.179 63.100 0.035 0.000 1.225 8 P CB 0.229 31.945 31.700 0.028 0.000 1.162 9 L N -3.709 117.543 121.223 0.049 0.000 4.992 9 L HA 0.008 4.348 4.340 0.000 0.000 0.225 9 L C -0.225 176.672 176.870 0.045 0.000 1.061 9 L CA -0.728 54.147 54.840 0.058 0.000 0.878 9 L CB 0.344 42.457 42.059 0.091 0.000 1.436 9 L HN 0.425 nan 8.230 nan 0.000 0.295 10 E N 4.341 124.562 120.200 0.035 0.000 2.485 10 E HA -0.145 4.205 4.350 0.000 0.000 0.266 10 E C 0.772 177.387 176.600 0.026 0.000 1.137 10 E CA 1.187 57.601 56.400 0.024 0.000 1.010 10 E CB 0.375 30.084 29.700 0.015 0.000 0.986 10 E HN 0.772 nan 8.360 nan 0.000 0.460 11 N N 0.086 118.797 118.700 0.018 0.000 2.292 11 N HA -0.262 4.478 4.740 0.000 0.000 0.219 11 N C -0.350 175.178 175.510 0.029 0.000 1.011 11 N CA 2.306 55.367 53.050 0.019 0.000 2.776 11 N CB -1.044 37.451 38.487 0.015 0.000 0.819 11 N HN 0.548 nan 8.380 nan 0.000 0.457 12 L N -3.358 117.889 121.223 0.040 0.000 2.549 12 L HA 0.809 5.149 4.340 0.000 0.000 0.259 12 L C -0.220 176.675 176.870 0.041 0.000 0.934 12 L CA -0.152 54.713 54.840 0.042 0.000 0.865 12 L CB 1.959 44.052 42.059 0.057 0.000 1.352 12 L HN 0.297 nan 8.230 nan 0.000 0.410 13 G N 0.833 109.651 108.800 0.030 0.000 2.358 13 G HA2 0.477 4.437 3.960 0.000 0.000 0.301 13 G HA3 0.477 4.437 3.960 0.000 0.000 0.301 13 G C -1.902 173.009 174.900 0.020 0.000 1.539 13 G CA -0.326 44.791 45.100 0.028 0.000 0.893 13 G HN 0.841 nan 8.290 nan 0.000 0.636 14 D N -0.253 120.157 120.400 0.017 0.000 3.522 14 D HA -0.054 4.586 4.640 0.000 0.000 0.116 14 D C 0.348 176.654 176.300 0.010 0.000 0.782 14 D CA 0.247 54.255 54.000 0.013 0.000 2.066 14 D CB -0.064 40.744 40.800 0.012 0.000 0.721 14 D HN 1.316 nan 8.370 nan 0.000 0.924 15 V N 1.576 121.496 119.914 0.009 0.000 2.923 15 V HA 0.173 4.293 4.120 0.000 0.000 0.286 15 V C 1.659 177.755 176.094 0.004 0.000 1.376 15 V CA 2.628 64.932 62.300 0.006 0.000 1.423 15 V CB 0.344 32.170 31.823 0.005 0.000 0.865 15 V HN 1.195 nan 8.190 nan 0.000 0.514 16 G N 2.873 111.674 108.800 0.002 0.000 2.184 16 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 16 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 16 G C 0.293 175.194 174.900 0.002 0.000 0.975 16 G CA 0.861 45.961 45.100 0.001 0.000 0.642 16 G HN 1.347 nan 8.290 nan 0.000 0.536 17 Q N -0.832 118.970 119.800 0.002 0.000 2.199 17 Q HA 0.707 5.047 4.340 0.000 0.000 0.205 17 Q C -0.735 175.266 176.000 0.002 0.000 1.001 17 Q CA -0.664 55.141 55.803 0.003 0.000 1.019 17 Q CB 1.811 30.552 28.738 0.006 0.000 1.132 17 Q HN 0.370 nan 8.270 nan 0.000 0.530 18 V N 1.981 121.896 119.914 0.003 0.000 2.501 18 V HA 0.301 4.421 4.120 0.000 0.000 0.277 18 V C -0.910 175.187 176.094 0.004 0.000 1.004 18 V CA -0.524 61.777 62.300 0.001 0.000 0.862 18 V CB 1.440 33.264 31.823 0.001 0.000 1.035 18 V HN 0.519 nan 8.190 nan 0.000 0.448 19 V N 4.741 124.659 119.914 0.006 0.000 2.715 19 V HA 0.749 4.869 4.120 0.000 0.000 0.310 19 V C -0.706 175.394 176.094 0.010 0.000 1.054 19 V CA -0.369 61.938 62.300 0.012 0.000 0.928 19 V CB 2.520 34.354 31.823 0.018 0.000 1.007 19 V HN 1.021 nan 8.190 nan 0.000 0.437 20 D N 4.454 124.864 120.400 0.016 0.000 2.217 20 D HA 0.633 5.273 4.640 0.000 0.000 0.248 20 D C -0.317 176.005 176.300 0.037 0.000 1.008 20 D CA -0.465 53.545 54.000 0.018 0.000 0.914 20 D CB 2.061 42.870 40.800 0.016 0.000 1.182 20 D HN 0.596 nan 8.370 nan 0.000 0.451 21 V N -2.074 117.864 119.914 0.040 0.000 3.158 21 V HA 0.578 4.699 4.120 0.000 0.000 0.311 21 V C -0.289 175.854 176.094 0.082 0.000 1.181 21 V CA -1.407 60.949 62.300 0.093 0.000 1.054 21 V CB 1.410 33.291 31.823 0.096 0.000 1.085 21 V HN 0.528 nan 8.190 nan 0.000 0.446 22 K N 1.522 121.993 120.400 0.118 0.000 2.350 22 K HA 0.294 4.614 4.320 0.000 0.000 0.279 22 K C -1.899 174.753 176.600 0.086 0.000 1.027 22 K CA -1.195 55.143 56.287 0.084 0.000 0.969 22 K CB 1.089 33.633 32.500 0.075 0.000 0.954 22 K HN 0.443 nan 8.250 nan 0.000 0.474 23 P HA -0.301 nan 4.420 nan 0.000 0.219 23 P C 1.320 178.662 177.300 0.069 0.000 1.161 23 P CA 1.834 64.962 63.100 0.046 0.000 0.909 23 P CB 0.029 31.749 31.700 0.034 0.000 0.793 24 G N -1.552 107.295 108.800 0.078 0.000 2.624 24 G HA2 -0.364 3.596 3.960 0.000 0.000 0.221 24 G HA3 -0.364 3.596 3.960 0.000 0.000 0.221 24 G C 1.589 176.589 174.900 0.166 0.000 1.169 24 G CA 1.265 46.423 45.100 0.096 0.000 0.771 24 G HN 0.344 nan 8.290 nan 0.000 0.598 25 Y N 1.622 121.931 120.300 0.016 0.000 2.242 25 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 25 Y C 3.007 178.955 175.900 0.079 0.000 1.137 25 Y CA 1.025 59.137 58.100 0.020 0.000 1.181 25 Y CB -0.023 38.417 38.460 -0.033 0.000 0.989 25 Y HN 0.308 nan 8.280 nan 0.000 0.527 26 A N 1.003 123.822 122.820 -0.002 0.000 1.841 26 A HA -0.170 4.150 4.320 0.000 0.000 0.214 26 A C 2.143 179.717 177.584 -0.016 0.000 1.195 26 A CA 1.625 53.604 52.037 -0.096 0.000 0.611 26 A CB -0.631 18.334 19.000 -0.058 0.000 0.835 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 R N -0.272 120.243 120.500 0.025 0.000 2.189 27 R HA -0.010 4.330 4.340 0.000 0.000 0.223 27 R C 0.435 176.765 176.300 0.050 0.000 1.092 27 R CA 1.191 57.309 56.100 0.030 0.000 0.989 27 R CB -0.136 30.182 30.300 0.029 0.000 0.876 27 R HN 0.498 nan 8.270 nan 0.000 0.457 28 N N -1.324 117.436 118.700 0.099 0.000 2.177 28 N HA 0.020 4.760 4.740 0.000 0.000 0.218 28 N C -0.101 175.524 175.510 0.192 0.000 1.182 28 N CA 0.253 53.374 53.050 0.118 0.000 0.882 28 N CB 0.767 39.327 38.487 0.121 0.000 1.052 28 N HN 0.196 nan 8.380 nan 0.000 0.519 29 Y N 0.454 120.779 120.300 0.043 0.000 3.062 29 Y HA 0.275 4.825 4.550 0.000 0.000 0.137 29 Y C 1.781 177.651 175.900 -0.049 0.000 0.889 29 Y CA -0.119 58.012 58.100 0.051 0.000 1.890 29 Y CB -0.360 38.227 38.460 0.213 0.000 1.291 29 Y HN -0.279 nan 8.280 nan 0.000 0.281 30 L N 0.541 121.823 121.223 0.098 0.000 1.957 30 L HA -0.347 3.993 4.340 0.000 0.000 0.228 30 L C 2.228 179.042 176.870 -0.094 0.000 1.086 30 L CA 2.046 56.850 54.840 -0.059 0.000 0.796 30 L CB -1.206 40.755 42.059 -0.164 0.000 0.900 30 L HN 0.380 nan 8.230 nan 0.000 0.439 31 L N -0.666 120.517 121.223 -0.068 0.000 1.989 31 L HA -0.156 4.184 4.340 0.000 0.000 0.211 31 L C -0.077 176.757 176.870 -0.061 0.000 1.071 31 L CA 2.239 57.046 54.840 -0.055 0.000 0.749 31 L CB -2.095 39.943 42.059 -0.035 0.000 0.890 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 P HA -0.204 nan 4.420 nan 0.000 0.214 32 P C 1.071 178.314 177.300 -0.095 0.000 1.169 32 P CA 1.584 64.646 63.100 -0.062 0.000 0.908 32 P CB -0.089 31.581 31.700 -0.050 0.000 0.791 33 R N -1.010 119.393 120.500 -0.161 0.000 2.343 33 R HA 0.195 4.535 4.340 0.000 0.000 0.202 33 R C 0.789 177.012 176.300 -0.129 0.000 1.023 33 R CA 0.534 56.524 56.100 -0.184 0.000 1.084 33 R CB -0.988 29.110 30.300 -0.337 0.000 0.956 33 R HN 0.172 nan 8.270 nan 0.000 0.478 34 G N 1.589 110.331 108.800 -0.095 0.000 2.363 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.286 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.286 34 G C 0.180 175.042 174.900 -0.063 0.000 0.975 34 G CA -0.041 45.020 45.100 -0.066 0.000 1.309 34 G HN 0.404 nan 8.290 nan 0.000 0.491 35 L N -0.714 120.470 121.223 -0.065 0.000 3.386 35 L HA 0.657 4.997 4.340 0.000 0.000 0.307 35 L C 0.839 177.686 176.870 -0.037 0.000 1.235 35 L CA 0.464 55.276 54.840 -0.045 0.000 1.056 35 L CB 0.185 42.219 42.059 -0.043 0.000 1.453 35 L HN 1.035 nan 8.230 nan 0.000 0.615 36 A N -0.275 122.518 122.820 -0.044 0.000 2.549 36 A HA 0.711 5.031 4.320 0.000 0.000 0.291 36 A C -1.597 175.965 177.584 -0.037 0.000 1.034 36 A CA -0.467 51.546 52.037 -0.040 0.000 0.655 36 A CB 1.245 20.212 19.000 -0.054 0.000 1.299 36 A HN -0.211 nan 8.150 nan 0.000 0.427 37 V N 0.425 120.321 119.914 -0.029 0.000 3.040 37 V HA 0.555 4.675 4.120 0.000 0.000 0.312 37 V C -0.570 175.511 176.094 -0.022 0.000 1.115 37 V CA -0.881 61.405 62.300 -0.024 0.000 0.998 37 V CB 1.705 33.517 31.823 -0.018 0.000 1.042 37 V HN 0.863 nan 8.190 nan 0.000 0.433 38 L N 1.978 123.190 121.223 -0.018 0.000 2.559 38 L HA 0.283 4.623 4.340 0.000 0.000 0.274 38 L C 1.198 178.062 176.870 -0.011 0.000 1.205 38 L CA 0.572 55.403 54.840 -0.014 0.000 0.907 38 L CB -0.383 41.670 42.059 -0.010 0.000 1.153 38 L HN 0.803 nan 8.230 nan 0.000 0.490 39 A N 2.228 125.042 122.820 -0.010 0.000 2.900 39 A HA 0.215 4.535 4.320 0.000 0.000 0.246 39 A C 0.870 178.451 177.584 -0.005 0.000 1.725 39 A CA -0.177 51.856 52.037 -0.007 0.000 1.400 39 A CB -1.628 17.369 19.000 -0.006 0.000 0.973 39 A HN 0.777 nan 8.150 nan 0.000 0.635 40 T N -1.260 113.291 114.554 -0.005 0.000 2.799 40 T HA 0.194 4.544 4.350 0.000 0.000 0.296 40 T C 0.111 174.810 174.700 -0.003 0.000 0.947 40 T CA -0.342 61.756 62.100 -0.003 0.000 1.141 40 T CB 0.517 69.383 68.868 -0.004 0.000 0.891 40 T HN 0.529 nan 8.240 nan 0.000 0.533 41 E N 2.411 122.610 120.200 -0.002 0.000 2.778 41 E HA 0.095 4.445 4.350 0.000 0.000 0.318 41 E C 0.619 177.218 176.600 -0.001 0.000 1.309 41 E CA -0.290 56.109 56.400 -0.001 0.000 1.419 41 E CB -0.136 29.564 29.700 -0.000 0.000 1.150 41 E HN 0.766 nan 8.360 nan 0.000 0.492 42 S N 1.296 116.994 115.700 -0.002 0.000 5.084 42 S HA -0.079 4.391 4.470 0.000 0.000 0.156 42 S C 0.962 175.560 174.600 -0.002 0.000 1.073 42 S CA -0.083 58.116 58.200 -0.002 0.000 1.336 42 S CB -0.143 63.056 63.200 -0.002 0.000 1.919 42 S HN 0.495 nan 8.310 nan 0.000 0.624 43 N N 2.517 121.215 118.700 -0.003 0.000 2.421 43 N HA 0.076 4.816 4.740 0.000 0.000 0.201 43 N C 1.154 176.662 175.510 -0.004 0.000 1.198 43 N CA 0.196 53.244 53.050 -0.004 0.000 0.838 43 N CB 0.141 38.625 38.487 -0.005 0.000 1.011 43 N HN 0.444 nan 8.380 nan 0.000 0.463 44 L N 1.358 122.580 121.223 -0.003 0.000 2.145 44 L HA 0.092 4.432 4.340 0.000 0.000 0.201 44 L C 2.232 179.101 176.870 -0.002 0.000 1.075 44 L CA 1.485 56.324 54.840 -0.003 0.000 0.773 44 L CB -0.490 41.567 42.059 -0.002 0.000 0.936 44 L HN 0.223 nan 8.230 nan 0.000 0.451 45 K N -0.405 119.994 120.400 -0.001 0.000 2.280 45 K HA -0.012 4.308 4.320 0.000 0.000 0.202 45 K C 1.703 178.302 176.600 -0.001 0.000 1.047 45 K CA 1.172 57.459 56.287 -0.001 0.000 0.942 45 K CB -0.591 31.909 32.500 -0.001 0.000 0.739 45 K HN 0.286 nan 8.250 nan 0.000 0.457 46 A N 2.008 124.827 122.820 -0.002 0.000 2.067 46 A HA -0.043 4.277 4.320 0.000 0.000 0.219 46 A C 2.091 179.674 177.584 -0.002 0.000 1.158 46 A CA 0.820 52.855 52.037 -0.002 0.000 0.661 46 A CB -0.469 18.529 19.000 -0.003 0.000 0.801 46 A HN 0.450 nan 8.150 nan 0.000 0.452 47 L N -0.973 120.249 121.223 -0.002 0.000 2.109 47 L HA -0.093 4.247 4.340 0.000 0.000 0.207 47 L C 2.229 179.099 176.870 -0.000 0.000 1.086 47 L CA 1.407 56.246 54.840 -0.001 0.000 0.760 47 L CB -0.316 41.742 42.059 -0.002 0.000 0.910 47 L HN 0.274 nan 8.230 nan 0.000 0.437 48 E N 0.910 121.110 120.200 -0.000 0.000 2.085 48 E HA -0.219 4.131 4.350 0.000 0.000 0.194 48 E C 2.046 178.647 176.600 0.001 0.000 0.994 48 E CA 1.295 57.696 56.400 0.001 0.000 0.801 48 E CB -0.438 29.262 29.700 0.000 0.000 0.743 48 E HN 0.633 nan 8.360 nan 0.000 0.453 49 A N 0.872 123.692 122.820 0.001 0.000 2.276 49 A HA -0.130 4.190 4.320 0.000 0.000 0.205 49 A C 1.832 179.417 177.584 0.001 0.000 1.234 49 A CA 0.868 52.906 52.037 0.001 0.000 0.797 49 A CB -0.325 18.675 19.000 0.000 0.000 0.769 49 A HN 0.079 nan 8.150 nan 0.000 0.491 50 R N -1.646 118.855 120.500 0.002 0.000 2.437 50 R HA 0.246 4.586 4.340 0.000 0.000 0.184 50 R C 1.410 177.712 176.300 0.003 0.000 0.850 50 R CA 0.067 56.168 56.100 0.002 0.000 1.073 50 R CB -0.014 30.287 30.300 0.001 0.000 1.336 50 R HN 0.370 nan 8.270 nan 0.000 0.640 51 I N 2.587 123.159 120.570 0.003 0.000 2.454 51 I HA -0.250 3.920 4.170 0.000 0.000 0.254 51 I C 2.281 178.400 176.117 0.004 0.000 1.156 51 I CA 1.664 62.966 61.300 0.004 0.000 1.433 51 I CB -0.632 37.370 38.000 0.003 0.000 1.082 51 I HN 0.290 nan 8.210 nan 0.000 0.432 52 R N 1.037 121.539 120.500 0.003 0.000 2.167 52 R HA 0.249 4.589 4.340 0.000 0.000 0.201 52 R C 1.992 178.294 176.300 0.004 0.000 1.024 52 R CA 0.794 56.896 56.100 0.003 0.000 1.053 52 R CB -0.647 29.655 30.300 0.002 0.000 0.987 52 R HN 0.056 nan 8.270 nan 0.000 0.493 53 A N 1.224 124.046 122.820 0.004 0.000 2.292 53 A HA -0.153 4.167 4.320 0.000 0.000 0.209 53 A C 1.698 179.287 177.584 0.007 0.000 1.209 53 A CA 1.248 53.288 52.037 0.005 0.000 0.746 53 A CB -0.342 18.660 19.000 0.004 0.000 0.764 53 A HN 0.614 nan 8.150 nan 0.000 0.492 54 Q N -2.833 116.972 119.800 0.008 0.000 2.123 54 Q HA 0.325 4.665 4.340 0.000 0.000 0.244 54 Q C 1.625 177.632 176.000 0.012 0.000 0.769 54 Q CA 0.569 56.379 55.803 0.011 0.000 0.938 54 Q CB 0.234 28.979 28.738 0.011 0.000 1.170 54 Q HN 0.505 nan 8.270 nan 0.000 0.469 55 A N 1.644 124.469 122.820 0.008 0.000 2.119 55 A HA -0.100 4.220 4.320 0.000 0.000 0.217 55 A C 1.633 179.220 177.584 0.005 0.000 1.153 55 A CA 1.252 53.293 52.037 0.006 0.000 0.692 55 A CB -0.170 18.832 19.000 0.004 0.000 0.799 55 A HN 0.337 nan 8.150 nan 0.000 0.458 56 K N -2.547 117.857 120.400 0.007 0.000 2.438 56 K HA 0.289 4.609 4.320 0.000 0.000 0.205 56 K C 0.963 177.569 176.600 0.010 0.000 1.033 56 K CA -0.450 55.840 56.287 0.006 0.000 1.089 56 K CB 0.409 32.911 32.500 0.004 0.000 0.857 56 K HN 0.046 nan 8.250 nan 0.000 0.522 57 R N 0.312 120.821 120.500 0.015 0.000 2.144 57 R HA 0.158 4.498 4.340 0.000 0.000 0.195 57 R C 1.739 178.058 176.300 0.032 0.000 1.077 57 R CA 0.193 56.305 56.100 0.021 0.000 1.120 57 R CB -0.747 29.564 30.300 0.019 0.000 1.060 57 R HN 0.190 nan 8.270 nan 0.000 0.520 58 L N 1.370 122.612 121.223 0.032 0.000 2.633 58 L HA 0.098 4.438 4.340 0.000 0.000 0.235 58 L C 1.419 178.307 176.870 0.030 0.000 1.163 58 L CA 1.154 56.023 54.840 0.049 0.000 0.859 58 L CB -0.169 41.916 42.059 0.042 0.000 0.973 58 L HN 0.155 nan 8.230 nan 0.000 0.451 59 A N -1.695 121.135 122.820 0.016 0.000 2.288 59 A HA 0.126 4.446 4.320 0.000 0.000 0.216 59 A C 1.993 179.580 177.584 0.005 0.000 1.199 59 A CA 0.448 52.483 52.037 -0.002 0.000 0.891 59 A CB -0.075 18.921 19.000 -0.006 0.000 0.923 59 A HN 0.365 nan 8.150 nan 0.000 0.500 60 E N -0.014 120.198 120.200 0.020 0.000 2.385 60 E HA 0.027 4.377 4.350 0.000 0.000 0.194 60 E C 1.750 178.374 176.600 0.040 0.000 1.013 60 E CA 0.777 57.190 56.400 0.023 0.000 0.866 60 E CB 0.003 29.716 29.700 0.021 0.000 0.832 60 E HN 0.372 nan 8.360 nan 0.000 0.500 61 R N -0.228 120.312 120.500 0.066 0.000 2.128 61 R HA 0.222 4.562 4.340 0.000 0.000 0.211 61 R C 1.845 178.227 176.300 0.136 0.000 1.067 61 R CA 0.650 56.825 56.100 0.126 0.000 1.010 61 R CB -0.106 30.311 30.300 0.195 0.000 0.922 61 R HN -0.110 nan 8.270 nan 0.000 0.457 62 K N 0.639 121.055 120.400 0.027 0.000 2.439 62 K HA 0.128 4.448 4.320 0.000 0.000 0.197 62 K C 1.125 177.692 176.600 -0.055 0.000 1.041 62 K CA 0.854 57.060 56.287 -0.134 0.000 0.970 62 K CB 0.174 32.560 32.500 -0.191 0.000 0.773 62 K HN 0.166 nan 8.250 nan 0.000 0.479 63 A N 0.540 123.355 122.820 -0.008 0.000 2.208 63 A HA -0.001 4.319 4.320 0.000 0.000 0.209 63 A C 1.505 179.094 177.584 0.008 0.000 1.161 63 A CA 0.590 52.625 52.037 -0.004 0.000 0.782 63 A CB 0.068 19.069 19.000 0.002 0.000 0.816 63 A HN 0.175 nan 8.150 nan 0.000 0.477 64 E N -0.467 119.751 120.200 0.031 0.000 2.244 64 E HA 0.142 4.492 4.350 0.000 0.000 0.196 64 E C 2.010 178.634 176.600 0.040 0.000 0.939 64 E CA 0.896 57.318 56.400 0.037 0.000 0.884 64 E CB -0.613 29.123 29.700 0.059 0.000 0.850 64 E HN 0.461 nan 8.360 nan 0.000 0.481 65 A N 1.305 124.166 122.820 0.068 0.000 2.272 65 A HA -0.152 4.168 4.320 0.000 0.000 0.213 65 A C 1.310 178.901 177.584 0.011 0.000 1.183 65 A CA 1.194 53.272 52.037 0.068 0.000 0.719 65 A CB -0.179 18.861 19.000 0.068 0.000 0.771 65 A HN 0.146 nan 8.150 nan 0.000 0.484 66 E N -2.290 117.907 120.200 -0.005 0.000 2.744 66 E HA 0.123 4.473 4.350 0.000 0.000 0.210 66 E C 0.703 177.293 176.600 -0.018 0.000 0.950 66 E CA -0.173 56.217 56.400 -0.016 0.000 1.282 66 E CB 0.529 30.215 29.700 -0.024 0.000 1.123 66 E HN 0.446 nan 8.360 nan 0.000 0.544 67 R N 0.583 121.075 120.500 -0.014 0.000 2.472 67 R HA 0.314 4.654 4.340 0.000 0.000 0.279 67 R C 1.397 177.682 176.300 -0.024 0.000 0.953 67 R CA 0.155 56.245 56.100 -0.016 0.000 1.088 67 R CB 0.686 30.981 30.300 -0.008 0.000 1.197 67 R HN 0.073 nan 8.270 nan 0.000 0.536 68 L N -0.800 120.405 121.223 -0.030 0.000 3.467 68 L HA 0.213 4.553 4.340 0.000 0.000 0.315 68 L C 1.575 178.406 176.870 -0.064 0.000 1.184 68 L CA 0.148 54.956 54.840 -0.054 0.000 1.124 68 L CB 0.195 42.221 42.059 -0.054 0.000 1.585 68 L HN -0.127 nan 8.230 nan 0.000 0.617 69 K N 0.417 120.792 120.400 -0.041 0.000 1.995 69 K HA -0.033 4.287 4.320 0.000 0.000 0.207 69 K C 0.801 177.376 176.600 -0.041 0.000 1.041 69 K CA 0.976 57.240 56.287 -0.038 0.000 0.942 69 K CB 0.032 32.520 32.500 -0.020 0.000 0.731 69 K HN 0.141 nan 8.250 nan 0.000 0.439 70 E N 1.300 121.480 120.200 -0.034 0.000 2.385 70 E HA -0.059 4.291 4.350 0.000 0.000 0.201 70 E C 1.077 177.652 176.600 -0.041 0.000 1.250 70 E CA 0.583 56.964 56.400 -0.032 0.000 1.104 70 E CB -0.123 29.563 29.700 -0.024 0.000 1.174 70 E HN 0.591 nan 8.360 nan 0.000 0.461 71 I N -5.185 115.352 120.570 -0.056 0.000 4.983 71 I HA 0.050 4.220 4.170 0.000 0.000 0.346 71 I C 0.601 176.655 176.117 -0.105 0.000 1.261 71 I CA -0.139 61.118 61.300 -0.071 0.000 1.406 71 I CB 0.614 38.574 38.000 -0.066 0.000 1.529 71 I HN -0.116 nan 8.210 nan 0.000 0.524 72 L N 1.454 122.612 121.223 -0.107 0.000 3.410 72 L HA 0.343 4.683 4.340 0.000 0.000 0.309 72 L C 1.353 178.162 176.870 -0.101 0.000 1.254 72 L CA 0.601 55.360 54.840 -0.135 0.000 1.048 72 L CB 0.172 42.128 42.059 -0.171 0.000 1.442 72 L HN 0.344 nan 8.230 nan 0.000 0.615 73 E N 0.701 120.859 120.200 -0.070 0.000 2.481 73 E HA -0.030 4.320 4.350 0.000 0.000 0.198 73 E C 1.069 177.651 176.600 -0.029 0.000 1.027 73 E CA 0.566 56.940 56.400 -0.043 0.000 0.900 73 E CB 0.571 30.253 29.700 -0.031 0.000 0.993 73 E HN 0.609 nan 8.360 nan 0.000 0.482 74 N N -0.711 117.967 118.700 -0.037 0.000 2.529 74 N HA 0.019 4.759 4.740 0.000 0.000 0.231 74 N C 0.655 176.150 175.510 -0.024 0.000 1.072 74 N CA -0.402 52.633 53.050 -0.024 0.000 0.854 74 N CB -0.211 38.262 38.487 -0.023 0.000 1.465 74 N HN -0.008 nan 8.380 nan 0.000 0.452 75 L N 1.438 122.630 121.223 -0.051 0.000 2.484 75 L HA 0.028 4.369 4.340 0.000 0.000 0.297 75 L C 0.910 177.776 176.870 -0.007 0.000 1.292 75 L CA 1.410 56.215 54.840 -0.058 0.000 0.827 75 L CB 0.165 42.118 42.059 -0.176 0.000 1.077 75 L HN 0.614 nan 8.230 nan 0.000 0.560 76 T N -0.508 114.074 114.554 0.047 0.000 3.174 76 T HA 0.219 4.569 4.350 0.000 0.000 0.252 76 T C 0.661 175.437 174.700 0.127 0.000 0.984 76 T CA 0.211 62.357 62.100 0.078 0.000 1.113 76 T CB -0.522 68.388 68.868 0.071 0.000 1.088 76 T HN 0.811 nan 8.240 nan 0.000 0.442 77 L N 2.632 123.993 121.223 0.229 0.000 2.975 77 L HA -0.130 4.210 4.340 0.000 0.000 0.628 77 L C -0.987 175.941 176.870 0.098 0.000 1.006 77 L CA -0.261 54.706 54.840 0.212 0.000 1.321 77 L CB -1.143 41.066 42.059 0.251 0.000 1.705 77 L HN 0.578 nan 8.230 nan 0.000 0.822 78 T N 5.613 120.198 114.554 0.052 0.000 2.882 78 T HA 0.560 4.910 4.350 0.000 0.000 0.287 78 T C 0.327 175.047 174.700 0.032 0.000 1.014 78 T CA -0.697 61.428 62.100 0.041 0.000 1.049 78 T CB 1.562 70.445 68.868 0.024 0.000 1.001 78 T HN 0.369 nan 8.240 nan 0.000 0.525 79 I N 3.835 124.429 120.570 0.040 0.000 2.330 79 I HA 0.265 4.435 4.170 0.000 0.000 0.289 79 I C -2.081 174.055 176.117 0.031 0.000 1.001 79 I CA -3.505 57.816 61.300 0.036 0.000 1.193 79 I CB 1.079 39.105 38.000 0.045 0.000 1.345 79 I HN 0.369 nan 8.210 nan 0.000 0.461 80 P HA 0.059 nan 4.420 nan 0.000 0.252 80 P C -0.279 177.044 177.300 0.038 0.000 1.694 80 P CA 0.071 63.185 63.100 0.024 0.000 1.163 80 P CB -0.040 31.668 31.700 0.014 0.000 1.934 81 V N 4.258 124.200 119.914 0.047 0.000 2.432 81 V HA 0.231 4.351 4.120 0.000 0.000 0.275 81 V C 1.495 177.644 176.094 0.091 0.000 1.043 81 V CA -0.400 61.941 62.300 0.068 0.000 0.925 81 V CB 1.129 32.987 31.823 0.060 0.000 0.985 81 V HN 0.220 nan 8.190 nan 0.000 0.466 82 R N 4.005 124.583 120.500 0.130 0.000 3.192 82 R HA 0.389 4.729 4.340 0.000 0.000 0.264 82 R C 0.686 177.171 176.300 0.308 0.000 1.464 82 R CA 0.262 56.450 56.100 0.146 0.000 1.309 82 R CB -1.007 29.345 30.300 0.085 0.000 1.283 82 R HN 0.868 nan 8.270 nan 0.000 0.584 83 A N -0.950 122.016 122.820 0.244 0.000 2.227 83 A HA 0.526 4.846 4.320 0.000 0.000 0.279 83 A C 0.546 178.261 177.584 0.217 0.000 1.367 83 A CA 0.187 52.337 52.037 0.189 0.000 0.824 83 A CB -0.155 18.849 19.000 0.006 0.000 1.214 83 A HN 0.458 nan 8.150 nan 0.000 0.514 84 G N -1.994 106.868 108.800 0.102 0.000 3.919 84 G HA2 0.468 4.428 3.960 0.000 0.000 0.284 84 G HA3 0.468 4.428 3.960 0.000 0.000 0.284 84 G C -0.068 174.857 174.900 0.042 0.000 2.841 84 G CA 0.850 46.014 45.100 0.107 0.000 0.605 84 G HN 0.895 nan 8.290 nan 0.000 0.337 85 E N -0.129 120.084 120.200 0.022 0.000 3.871 85 E HA -0.355 3.995 4.350 0.000 0.000 0.238 85 E C 2.348 178.941 176.600 -0.011 0.000 1.237 85 E CA 3.647 60.051 56.400 0.007 0.000 2.074 85 E CB -1.553 28.156 29.700 0.015 0.000 1.805 85 E HN 1.033 nan 8.360 nan 0.000 0.314 86 T N -0.134 114.413 114.554 -0.013 0.000 2.453 86 T HA -0.089 4.261 4.350 0.000 0.000 0.243 86 T C 1.448 176.116 174.700 -0.053 0.000 1.254 86 T CA 2.468 64.554 62.100 -0.024 0.000 1.327 86 T CB -0.275 68.584 68.868 -0.015 0.000 0.885 86 T HN 0.574 nan 8.240 nan 0.000 0.391 87 K N -0.179 120.166 120.400 -0.092 0.000 2.270 87 K HA 0.703 5.023 4.320 0.000 0.000 0.248 87 K C 0.137 176.531 176.600 -0.344 0.000 1.076 87 K CA -1.000 55.196 56.287 -0.153 0.000 0.957 87 K CB 0.808 33.236 32.500 -0.121 0.000 1.400 87 K HN 0.323 nan 8.250 nan 0.000 0.573 88 I N -2.535 117.740 120.570 -0.491 0.000 4.300 88 I HA 0.388 4.558 4.170 0.000 0.000 0.225 88 I C 0.197 175.534 176.117 -1.299 0.000 0.969 88 I CA -0.672 59.992 61.300 -1.059 0.000 1.550 88 I CB -0.438 37.267 38.000 -0.493 0.000 1.257 88 I HN 0.938 nan 8.210 nan 0.000 0.395 89 Y N -0.709 119.597 120.300 0.009 0.000 2.694 89 Y HA 0.237 4.787 4.550 0.000 0.000 0.283 89 Y C 1.748 177.648 175.900 0.001 0.000 1.017 89 Y CA -0.331 57.772 58.100 0.005 0.000 1.076 89 Y CB -1.395 37.068 38.460 0.005 0.000 1.394 89 Y HN 0.371 nan 8.280 nan 0.000 0.537 90 G N 2.139 111.155 108.800 0.359 0.000 2.657 90 G HA2 0.127 4.087 3.960 0.000 0.000 0.210 90 G HA3 0.127 4.087 3.960 0.000 0.000 0.210 90 G C 1.004 175.952 174.900 0.081 0.000 1.145 90 G CA 1.694 46.902 45.100 0.181 0.000 0.776 90 G HN 0.910 nan 8.290 nan 0.000 0.540 91 S N -1.643 114.087 115.700 0.049 0.000 4.106 91 S HA -0.430 4.040 4.470 0.000 0.000 0.541 91 S C 1.260 175.849 174.600 -0.019 0.000 1.846 91 S CA 2.844 61.044 58.200 0.001 0.000 4.137 91 S CB -1.288 61.915 63.200 0.004 0.000 0.892 91 S HN 1.680 nan 8.310 nan 0.000 0.535 92 V N -0.417 119.482 119.914 -0.026 0.000 3.886 92 V HA 0.198 4.318 4.120 0.000 0.000 0.294 92 V C 0.803 176.880 176.094 -0.029 0.000 1.851 92 V CA 1.388 63.666 62.300 -0.036 0.000 1.278 92 V CB -0.538 31.233 31.823 -0.086 0.000 1.001 92 V HN 2.804 nan 8.190 nan 0.000 0.318 93 T N 0.333 114.869 114.554 -0.029 0.000 0.560 93 T HA -0.200 4.150 4.350 0.000 0.000 0.772 93 T C 0.724 175.408 174.700 -0.026 0.000 0.992 93 T CA 0.984 63.069 62.100 -0.024 0.000 4.067 93 T CB -1.121 67.740 68.868 -0.011 0.000 2.298 93 T HN 2.256 nan 8.240 nan 0.000 0.398 94 A N 1.093 123.897 122.820 -0.026 0.000 2.416 94 A HA 0.391 4.711 4.320 0.000 0.000 0.252 94 A C 1.623 179.196 177.584 -0.018 0.000 1.353 94 A CA 0.636 52.654 52.037 -0.030 0.000 0.996 94 A CB -0.667 18.308 19.000 -0.040 0.000 0.961 94 A HN 0.772 nan 8.150 nan 0.000 0.523 95 K N -1.545 118.851 120.400 -0.006 0.000 2.570 95 K HA 0.020 4.340 4.320 0.000 0.000 0.201 95 K C -0.046 176.562 176.600 0.013 0.000 1.730 95 K CA 0.269 56.559 56.287 0.005 0.000 1.034 95 K CB 0.445 32.946 32.500 0.002 0.000 1.471 95 K HN 0.260 nan 8.250 nan 0.000 0.608 96 D N 1.730 122.135 120.400 0.008 0.000 2.110 96 D HA -0.001 4.639 4.640 0.000 0.000 0.202 96 D C 1.658 177.971 176.300 0.022 0.000 0.975 96 D CA 0.909 54.917 54.000 0.013 0.000 0.839 96 D CB -0.053 40.750 40.800 0.006 0.000 0.996 96 D HN 0.081 nan 8.370 nan 0.000 0.464 97 I N 1.206 121.789 120.570 0.022 0.000 2.597 97 I HA -0.295 3.875 4.170 0.000 0.000 0.262 97 I C 2.145 178.296 176.117 0.056 0.000 1.194 97 I CA 0.755 62.078 61.300 0.038 0.000 1.437 97 I CB -0.236 37.790 38.000 0.044 0.000 1.096 97 I HN -0.047 nan 8.210 nan 0.000 0.451 98 A N 0.661 123.513 122.820 0.053 0.000 1.843 98 A HA -0.122 4.198 4.320 0.000 0.000 0.213 98 A C 2.132 179.743 177.584 0.045 0.000 1.202 98 A CA 0.838 52.910 52.037 0.059 0.000 0.607 98 A CB -0.514 18.519 19.000 0.056 0.000 0.847 98 A HN 0.362 nan 8.150 nan 0.000 0.445 99 E N -0.199 120.021 120.200 0.034 0.000 2.394 99 E HA -0.112 4.238 4.350 0.000 0.000 0.202 99 E C 0.553 177.168 176.600 0.026 0.000 1.029 99 E CA 0.696 57.112 56.400 0.026 0.000 0.855 99 E CB -0.248 29.464 29.700 0.020 0.000 0.770 99 E HN 0.490 nan 8.360 nan 0.000 0.527 100 A N 0.713 123.553 122.820 0.034 0.000 3.248 100 A HA 0.337 4.657 4.320 0.000 0.000 0.315 100 A C 0.263 177.881 177.584 0.057 0.000 0.974 100 A CA -0.293 51.763 52.037 0.031 0.000 0.939 100 A CB 0.443 19.459 19.000 0.026 0.000 1.061 100 A HN 0.140 nan 8.150 nan 0.000 0.481 101 L N -0.853 120.410 121.223 0.066 0.000 3.003 101 L HA 0.212 4.552 4.340 0.000 0.000 0.335 101 L C 1.405 178.325 176.870 0.084 0.000 1.038 101 L CA 1.784 56.688 54.840 0.106 0.000 1.555 101 L CB -0.611 41.501 42.059 0.087 0.000 2.586 101 L HN 0.315 nan 8.230 nan 0.000 0.563 102 S N -0.836 114.898 115.700 0.056 0.000 2.535 102 S HA 0.237 4.707 4.470 0.000 0.000 0.214 102 S C 1.628 176.249 174.600 0.035 0.000 0.980 102 S CA 0.562 58.788 58.200 0.043 0.000 0.907 102 S CB 0.198 63.420 63.200 0.037 0.000 0.790 102 S HN 0.452 nan 8.310 nan 0.000 0.510 103 R N -0.411 120.107 120.500 0.031 0.000 2.215 103 R HA 0.276 4.616 4.340 0.000 0.000 0.190 103 R C 2.225 178.529 176.300 0.006 0.000 0.968 103 R CA 0.178 56.289 56.100 0.017 0.000 1.122 103 R CB -0.341 29.966 30.300 0.012 0.000 1.151 103 R HN 0.358 nan 8.270 nan 0.000 0.582 104 Q N 0.313 120.112 119.800 -0.002 0.000 1.822 104 Q HA -0.105 4.235 4.340 0.000 0.000 0.251 104 Q C 1.706 177.674 176.000 -0.054 0.000 0.969 104 Q CA 1.015 56.784 55.803 -0.056 0.000 0.875 104 Q CB -0.013 28.665 28.738 -0.102 0.000 0.917 104 Q HN 0.309 nan 8.270 nan 0.000 0.428 105 H N -1.042 118.030 119.070 0.002 0.000 2.446 105 H HA -0.074 4.482 4.556 0.000 0.000 0.296 105 H C 0.677 176.004 175.328 -0.002 0.000 1.047 105 H CA 1.985 58.032 56.048 -0.001 0.000 1.156 105 H CB -0.250 29.509 29.762 -0.005 0.000 1.405 105 H HN 0.658 nan 8.280 nan 0.000 0.588 106 G N -0.843 108.051 108.800 0.157 0.000 2.370 106 G HA2 0.081 4.041 3.960 0.000 0.000 0.225 106 G HA3 0.081 4.041 3.960 0.000 0.000 0.225 106 G C -0.896 174.030 174.900 0.044 0.000 1.109 106 G CA 0.154 45.299 45.100 0.075 0.000 0.871 106 G HN 0.361 nan 8.290 nan 0.000 0.498 107 V N -0.012 119.923 119.914 0.036 0.000 3.001 107 V HA 0.776 4.896 4.120 0.000 0.000 0.314 107 V C 0.549 176.648 176.094 0.010 0.000 1.099 107 V CA -0.718 61.582 62.300 0.000 0.000 0.989 107 V CB 2.040 33.837 31.823 -0.044 0.000 1.040 107 V HN 0.305 nan 8.190 nan 0.000 0.434 108 T N 3.421 117.977 114.554 0.004 0.000 2.909 108 T HA 0.726 5.076 4.350 0.000 0.000 0.289 108 T C -0.657 174.071 174.700 0.046 0.000 1.005 108 T CA 0.041 62.157 62.100 0.027 0.000 1.084 108 T CB 0.747 69.632 68.868 0.030 0.000 0.975 108 T HN 0.338 nan 8.240 nan 0.000 0.509 109 I N 2.106 122.735 120.570 0.099 0.000 2.512 109 I HA 0.200 4.370 4.170 0.000 0.000 0.287 109 I C -0.412 175.835 176.117 0.216 0.000 1.069 109 I CA -0.569 60.862 61.300 0.219 0.000 1.056 109 I CB 1.995 40.113 38.000 0.196 0.000 1.229 109 I HN 0.529 nan 8.210 nan 0.000 0.429 110 D N 8.496 129.072 120.400 0.293 0.000 2.383 110 D HA 0.114 4.754 4.640 0.000 0.000 0.245 110 D C -1.705 174.555 176.300 -0.065 0.000 1.263 110 D CA -0.999 53.032 54.000 0.052 0.000 0.936 110 D CB 0.948 41.729 40.800 -0.031 0.000 1.053 110 D HN 0.245 nan 8.370 nan 0.000 0.507 111 P HA -0.152 nan 4.420 nan 0.000 0.231 111 P C 0.830 178.075 177.300 -0.092 0.000 1.154 111 P CA 1.052 64.128 63.100 -0.041 0.000 0.762 111 P CB 0.400 32.092 31.700 -0.015 0.000 0.790 112 K N 0.449 120.771 120.400 -0.130 0.000 2.049 112 K HA 0.047 4.367 4.320 0.000 0.000 0.214 112 K C 1.163 177.639 176.600 -0.207 0.000 1.026 112 K CA 0.450 56.653 56.287 -0.139 0.000 0.954 112 K CB -0.295 32.135 32.500 -0.117 0.000 0.838 112 K HN 0.032 nan 8.250 nan 0.000 0.450 113 R N 3.031 123.350 120.500 -0.302 0.000 4.154 113 R HA 0.053 4.393 4.340 0.000 0.000 0.186 113 R C 0.419 176.381 176.300 -0.563 0.000 1.750 113 R CA 0.393 56.285 56.100 -0.346 0.000 1.431 113 R CB -0.781 29.339 30.300 -0.300 0.000 1.383 113 R HN 0.346 nan 8.270 nan 0.000 0.788 114 L N 0.734 121.738 121.223 -0.366 0.000 2.567 114 L HA 0.174 4.514 4.340 0.000 0.000 0.225 114 L C 1.448 178.265 176.870 -0.089 0.000 1.119 114 L CA 0.596 55.277 54.840 -0.265 0.000 0.871 114 L CB -0.176 41.807 42.059 -0.125 0.000 1.036 114 L HN 0.611 nan 8.230 nan 0.000 0.459 115 A N -0.184 122.582 122.820 -0.091 0.000 4.159 115 A HA -0.279 4.041 4.320 0.000 0.000 0.263 115 A C 0.513 178.082 177.584 -0.024 0.000 0.889 115 A CA 1.141 53.160 52.037 -0.031 0.000 1.227 115 A CB -1.808 17.202 19.000 0.018 0.000 1.051 115 A HN 0.285 nan 8.150 nan 0.000 0.820 116 L N 2.456 123.657 121.223 -0.035 0.000 2.407 116 L HA 0.397 4.737 4.340 0.000 0.000 0.282 116 L C 1.158 178.002 176.870 -0.044 0.000 1.110 116 L CA 0.811 55.625 54.840 -0.043 0.000 0.863 116 L CB -0.084 41.944 42.059 -0.052 0.000 1.207 116 L HN 0.562 nan 8.230 nan 0.000 0.454 117 E N 3.834 124.013 120.200 -0.035 0.000 2.726 117 E HA 0.030 4.380 4.350 0.000 0.000 0.329 117 E C -0.104 176.477 176.600 -0.032 0.000 0.595 117 E CA -0.520 55.863 56.400 -0.029 0.000 1.965 117 E CB -0.238 29.452 29.700 -0.017 0.000 1.717 117 E HN 0.269 nan 8.360 nan 0.000 0.531 118 K N 2.992 123.377 120.400 -0.025 0.000 2.383 118 K HA 0.117 4.437 4.320 0.000 0.000 0.286 118 K C -2.080 174.496 176.600 -0.041 0.000 1.051 118 K CA -1.858 54.414 56.287 -0.025 0.000 0.974 118 K CB 0.301 32.794 32.500 -0.013 0.000 0.968 118 K HN 0.223 nan 8.250 nan 0.000 0.475 119 P HA -0.113 nan 4.420 nan 0.000 0.247 119 P C 1.256 178.514 177.300 -0.070 0.000 1.147 119 P CA 0.253 63.319 63.100 -0.057 0.000 0.964 119 P CB -0.003 31.676 31.700 -0.035 0.000 0.944 120 I N 2.622 123.116 120.570 -0.127 0.000 3.187 120 I HA -0.433 3.737 4.170 0.000 0.000 0.193 120 I C 1.416 177.493 176.117 -0.067 0.000 0.840 120 I CA 2.017 63.224 61.300 -0.154 0.000 1.121 120 I CB -0.805 36.986 38.000 -0.348 0.000 0.859 120 I HN 0.463 nan 8.210 nan 0.000 0.334 121 K N 0.408 120.768 120.400 -0.066 0.000 3.035 121 K HA -0.194 4.126 4.320 0.000 0.000 0.262 121 K C -0.342 176.228 176.600 -0.050 0.000 1.024 121 K CA 0.622 56.876 56.287 -0.054 0.000 0.748 121 K CB -0.815 31.662 32.500 -0.038 0.000 1.247 121 K HN 0.371 nan 8.250 nan 0.000 0.482 122 E N -0.388 119.810 120.200 -0.003 0.000 2.407 122 E HA 0.321 4.671 4.350 0.000 0.000 0.279 122 E C -0.298 176.373 176.600 0.119 0.000 1.012 122 E CA -0.731 55.692 56.400 0.038 0.000 0.800 122 E CB 1.387 31.132 29.700 0.076 0.000 1.276 122 E HN 0.096 nan 8.360 nan 0.000 0.452 123 L N 0.698 121.958 121.223 0.062 0.000 2.468 123 L HA 0.561 4.901 4.340 0.000 0.000 0.253 123 L C 1.240 178.139 176.870 0.049 0.000 1.237 123 L CA 0.901 55.776 54.840 0.058 0.000 0.823 123 L CB -0.058 42.003 42.059 0.003 0.000 1.124 123 L HN 0.839 nan 8.230 nan 0.000 0.504 124 G N 0.025 108.808 108.800 -0.027 0.000 2.422 124 G HA2 -0.036 3.924 3.960 0.000 0.000 0.607 124 G HA3 -0.036 3.924 3.960 0.000 0.000 0.607 124 G C -1.418 173.308 174.900 -0.289 0.000 1.270 124 G CA -0.851 44.122 45.100 -0.213 0.000 0.992 124 G HN 0.467 nan 8.290 nan 0.000 0.499 125 E N -0.535 119.363 120.200 -0.504 0.000 2.256 125 E HA 0.741 5.091 4.350 0.000 0.000 0.267 125 E C -1.138 175.133 176.600 -0.549 0.000 0.892 125 E CA -0.435 55.775 56.400 -0.316 0.000 0.775 125 E CB 1.994 31.612 29.700 -0.137 0.000 1.207 125 E HN 0.508 nan 8.360 nan 0.000 0.420 126 Y N -1.181 119.125 120.300 0.010 0.000 2.677 126 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 126 Y C -0.362 175.547 175.900 0.016 0.000 1.154 126 Y CA -1.149 56.958 58.100 0.012 0.000 1.070 126 Y CB 1.434 39.902 38.460 0.013 0.000 1.294 126 Y HN 0.118 nan 8.280 nan 0.000 0.475 127 V N 2.611 122.650 119.914 0.207 0.000 2.623 127 V HA 0.522 4.642 4.120 0.000 0.000 0.304 127 V C -0.566 175.593 176.094 0.107 0.000 1.054 127 V CA -0.718 61.654 62.300 0.119 0.000 0.882 127 V CB 1.434 33.303 31.823 0.076 0.000 1.002 127 V HN 0.610 nan 8.190 nan 0.000 0.424 128 L N 2.977 124.254 121.223 0.089 0.000 2.242 128 L HA 0.880 5.220 4.340 0.000 0.000 0.261 128 L C 0.521 177.442 176.870 0.085 0.000 1.052 128 L CA -0.696 54.190 54.840 0.077 0.000 0.972 128 L CB 2.336 44.438 42.059 0.071 0.000 1.562 128 L HN 0.772 nan 8.230 nan 0.000 0.509 129 T N -3.622 110.991 114.554 0.099 0.000 2.669 129 T HA 0.716 5.066 4.350 0.000 0.000 0.283 129 T C -1.387 173.450 174.700 0.229 0.000 1.019 129 T CA -0.725 61.449 62.100 0.123 0.000 1.039 129 T CB 2.173 71.088 68.868 0.078 0.000 1.374 129 T HN 0.554 nan 8.240 nan 0.000 0.523 130 Y N -0.163 120.141 120.300 0.008 0.000 2.972 130 Y HA 0.454 5.004 4.550 0.000 0.000 0.387 130 Y C -1.266 174.638 175.900 0.006 0.000 1.212 130 Y CA -0.453 57.649 58.100 0.003 0.000 1.147 130 Y CB 0.595 39.057 38.460 0.003 0.000 1.561 130 Y HN 1.243 nan 8.280 nan 0.000 0.454 131 K N 1.139 121.813 120.400 0.457 0.000 1.383 131 K HA -0.157 4.163 4.320 0.000 0.000 0.667 131 K C -2.726 173.907 176.600 0.056 0.000 2.564 131 K CA 0.870 57.312 56.287 0.258 0.000 1.862 131 K CB -0.926 31.721 32.500 0.246 0.000 2.791 131 K HN 0.376 nan 8.250 nan 0.000 0.165 132 P HA -0.119 nan 4.420 nan 0.000 0.204 132 P C 0.577 177.792 177.300 -0.141 0.000 1.012 132 P CA 1.735 64.698 63.100 -0.229 0.000 0.835 132 P CB -0.187 31.192 31.700 -0.536 0.000 0.603 133 H N -0.150 118.935 119.070 0.025 0.000 3.849 133 H HA 0.039 4.595 4.556 0.000 0.000 0.302 133 H C -1.440 173.902 175.328 0.024 0.000 0.963 133 H CA 0.118 56.178 56.048 0.020 0.000 0.913 133 H CB -3.173 26.598 29.762 0.016 0.000 1.819 133 H HN 0.121 nan 8.280 nan 0.000 1.165 134 P HA 0.079 nan 4.420 nan 0.000 0.271 134 P C -0.201 177.181 177.300 0.137 0.000 1.226 134 P CA 0.131 63.311 63.100 0.134 0.000 0.765 134 P CB 0.585 32.318 31.700 0.055 0.000 0.835 135 E N 1.034 121.294 120.200 0.099 0.000 2.665 135 E HA 0.108 4.458 4.350 0.000 0.000 0.269 135 E C -0.140 176.512 176.600 0.087 0.000 1.432 135 E CA 0.051 56.510 56.400 0.098 0.000 1.176 135 E CB 0.219 29.963 29.700 0.075 0.000 0.966 135 E HN 0.153 nan 8.360 nan 0.000 0.581 136 V N 1.592 121.558 119.914 0.086 0.000 3.829 136 V HA 0.147 4.267 4.120 0.000 0.000 0.409 136 V C -2.698 173.419 176.094 0.038 0.000 1.319 136 V CA -1.350 60.976 62.300 0.044 0.000 1.906 136 V CB 0.782 32.609 31.823 0.007 0.000 0.812 136 V HN 0.382 nan 8.190 nan 0.000 0.520 137 P HA 0.105 nan 4.420 nan 0.000 0.256 137 P C -0.171 177.145 177.300 0.026 0.000 1.173 137 P CA 0.784 63.911 63.100 0.045 0.000 0.768 137 P CB 0.047 31.770 31.700 0.039 0.000 0.758 138 I N 0.018 120.609 120.570 0.035 0.000 2.377 138 I HA 0.421 4.591 4.170 0.000 0.000 0.293 138 I C -0.121 176.022 176.117 0.043 0.000 0.987 138 I CA -1.127 60.183 61.300 0.017 0.000 1.185 138 I CB 1.709 39.707 38.000 -0.003 0.000 1.341 138 I HN 0.143 nan 8.210 nan 0.000 0.455 139 Q N 5.065 124.886 119.800 0.035 0.000 2.296 139 Q HA 0.386 4.726 4.340 0.000 0.000 0.263 139 Q C -1.553 174.489 176.000 0.071 0.000 1.026 139 Q CA -0.427 55.407 55.803 0.053 0.000 0.912 139 Q CB 1.125 29.884 28.738 0.035 0.000 1.198 139 Q HN 0.718 nan 8.270 nan 0.000 0.407 140 L N 4.648 125.937 121.223 0.110 0.000 2.438 140 L HA 0.475 4.815 4.340 0.000 0.000 0.270 140 L C -1.416 175.565 176.870 0.186 0.000 0.972 140 L CA -0.279 54.637 54.840 0.127 0.000 0.831 140 L CB 1.917 44.040 42.059 0.107 0.000 1.273 140 L HN 0.519 nan 8.230 nan 0.000 0.405 141 K N 3.293 123.776 120.400 0.138 0.000 2.095 141 K HA 0.739 5.059 4.320 0.000 0.000 0.252 141 K C -1.176 175.512 176.600 0.146 0.000 0.977 141 K CA -0.924 55.444 56.287 0.136 0.000 0.900 141 K CB 2.166 34.712 32.500 0.076 0.000 1.060 141 K HN 0.359 nan 8.250 nan 0.000 0.449 142 V N 1.880 121.886 119.914 0.153 0.000 2.320 142 V HA 0.065 4.185 4.120 0.000 0.000 0.268 142 V C 0.471 176.612 176.094 0.078 0.000 1.021 142 V CA -0.392 61.985 62.300 0.130 0.000 0.813 142 V CB 0.800 32.744 31.823 0.202 0.000 1.054 142 V HN 0.870 nan 8.190 nan 0.000 0.444 143 S N 3.728 119.462 115.700 0.057 0.000 2.534 143 S HA 0.472 4.942 4.470 0.000 0.000 0.241 143 S C 0.505 175.127 174.600 0.037 0.000 1.334 143 S CA 0.900 59.124 58.200 0.040 0.000 0.978 143 S CB 1.005 64.225 63.200 0.033 0.000 0.925 143 S HN 1.153 nan 8.310 nan 0.000 0.522 144 V N -4.284 115.650 119.914 0.033 0.000 3.277 144 V HA 0.702 4.822 4.120 0.000 0.000 0.313 144 V C 0.544 176.661 176.094 0.038 0.000 1.574 144 V CA -0.516 61.807 62.300 0.037 0.000 0.966 144 V CB -0.036 31.805 31.823 0.029 0.000 1.027 144 V HN 1.119 nan 8.190 nan 0.000 0.484 145 V N -1.361 118.577 119.914 0.039 0.000 0.691 145 V HA 0.175 4.295 4.120 0.000 0.000 0.092 145 V C 0.502 176.619 176.094 0.039 0.000 0.771 145 V CA 2.315 64.636 62.300 0.035 0.000 3.097 145 V CB -1.899 29.938 31.823 0.024 0.000 0.183 145 V HN 3.128 nan 8.190 nan 0.000 0.069 146 A N 0.000 122.837 122.820 0.028 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486