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 3h6d_1_A DATA FIRST_RESID -10 DATA SEQUENCE HSSGLVPRGS HMSTTLAIVR LDPGLPLPSR AHDGDAGVNL YSAEDVELAP DATA SEQUENCE GRRALVRTGV AVAVPFGMVG LVHPRSGLAT RVGLSIVNSP GTIDAGYRGE DATA SEQUENCE IKVALINLDP AAPIVVHRGD RIAQLLVQRV ELVELVEVSS FDEAXXXXXX DATA SEQUENCE R 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 -10 H HA 0.000 nan 4.556 nan 0.000 0.296 -10 H C 0.000 175.334 175.328 0.011 0.000 0.993 -10 H CA 0.000 56.054 56.048 0.011 0.000 1.023 -10 H CB 0.000 29.770 29.762 0.013 0.000 1.292 -9 S N 0.357 116.064 115.700 0.011 0.000 2.713 -9 S HA 0.497 4.973 4.470 0.010 0.000 0.277 -9 S C 1.966 176.573 174.600 0.013 0.000 1.168 -9 S CA 0.264 58.470 58.200 0.011 0.000 0.994 -9 S CB 1.108 64.314 63.200 0.009 0.000 1.054 -9 S HN 1.871 nan 8.310 nan 0.000 0.555 -8 S N 0.417 116.124 115.700 0.012 0.000 2.365 -8 S HA -0.085 4.391 4.470 0.010 0.000 0.225 -8 S C 1.988 176.597 174.600 0.016 0.000 1.039 -8 S CA 1.246 59.454 58.200 0.013 0.000 1.033 -8 S CB -1.804 61.403 63.200 0.010 0.000 0.887 -8 S HN 1.171 nan 8.310 nan 0.000 0.447 -7 G N 1.001 109.809 108.800 0.014 0.000 2.535 -7 G HA2 0.106 4.072 3.960 0.010 0.000 0.218 -7 G HA3 0.106 4.072 3.960 0.010 0.000 0.218 -7 G C 0.382 175.294 174.900 0.020 0.000 1.122 -7 G CA 0.305 45.413 45.100 0.014 0.000 0.769 -7 G HN 0.521 nan 8.290 nan 0.000 0.549 -6 L N 1.523 122.761 121.223 0.025 0.000 2.290 -6 L HA 0.443 4.789 4.340 0.010 0.000 0.284 -6 L C 0.017 176.919 176.870 0.053 0.000 1.078 -6 L CA -0.535 54.327 54.840 0.037 0.000 0.815 -6 L CB 1.630 43.712 42.059 0.038 0.000 1.162 -6 L HN -0.144 nan 8.230 nan 0.000 0.435 -5 V N 8.138 128.097 119.914 0.075 0.000 2.415 -5 V HA 0.217 4.343 4.120 0.010 0.000 0.267 -5 V C -1.759 174.434 176.094 0.165 0.000 1.042 -5 V CA -1.281 61.087 62.300 0.114 0.000 1.000 -5 V CB 0.117 32.017 31.823 0.128 0.000 1.015 -5 V HN 0.770 nan 8.190 nan 0.000 0.478 -4 P HA 0.156 nan 4.420 nan 0.000 0.266 -4 P C 1.149 178.398 177.300 -0.086 0.000 1.193 -4 P CA 0.304 63.412 63.100 0.013 0.000 0.770 -4 P CB 0.484 32.183 31.700 -0.001 0.000 0.836 -3 R N 3.199 123.540 120.500 -0.266 0.000 2.136 -3 R HA -0.188 4.159 4.340 0.010 0.000 0.242 -3 R C 2.330 178.386 176.300 -0.408 0.000 1.131 -3 R CA 2.608 58.334 56.100 -0.623 0.000 0.937 -3 R CB -2.476 27.619 30.300 -0.342 0.000 0.863 -3 R HN 0.713 nan 8.270 nan 0.000 0.435 -2 G N -1.367 107.326 108.800 -0.178 0.000 2.708 -2 G HA2 0.225 4.191 3.960 0.010 0.000 0.210 -2 G HA3 0.225 4.191 3.960 0.010 0.000 0.210 -2 G C 1.361 176.240 174.900 -0.035 0.000 1.141 -2 G CA 1.255 46.303 45.100 -0.087 0.000 0.788 -2 G HN 1.047 nan 8.290 nan 0.000 0.531 -1 S N -0.813 114.878 115.700 -0.014 0.000 2.730 -1 S HA 0.336 4.812 4.470 0.010 0.000 0.244 -1 S C 1.212 175.889 174.600 0.127 0.000 1.022 -1 S CA -0.294 57.934 58.200 0.047 0.000 1.014 -1 S CB -0.341 62.883 63.200 0.041 0.000 0.963 -1 S HN 0.506 nan 8.310 nan 0.000 0.540 0 H N -0.062 119.011 119.070 0.006 0.000 2.321 0 H HA -0.218 4.344 4.556 0.010 0.000 0.295 0 H C 2.690 178.022 175.328 0.007 0.000 1.102 0 H CA 2.037 58.089 56.048 0.006 0.000 1.266 0 H CB 0.103 29.869 29.762 0.005 0.000 1.363 0 H HN 0.662 nan 8.280 nan 0.000 0.492 1 M N 0.958 120.639 119.600 0.135 0.000 2.506 1 M HA 0.065 4.551 4.480 0.010 0.000 0.260 1 M C 1.557 177.886 176.300 0.048 0.000 1.104 1 M CA 0.779 56.123 55.300 0.073 0.000 1.112 1 M CB -0.717 31.918 32.600 0.058 0.000 1.401 1 M HN 0.292 nan 8.290 nan 0.000 0.473 2 S N 0.616 116.345 115.700 0.049 0.000 2.563 2 S HA 0.271 4.747 4.470 0.010 0.000 0.284 2 S C 0.257 174.873 174.600 0.027 0.000 1.331 2 S CA 0.353 58.573 58.200 0.033 0.000 1.047 2 S CB 0.103 63.322 63.200 0.032 0.000 0.859 2 S HN 0.678 nan 8.310 nan 0.000 0.514 3 T N 1.588 116.155 114.554 0.021 0.000 2.927 3 T HA 0.616 4.972 4.350 0.010 0.000 0.281 3 T C 0.087 174.797 174.700 0.017 0.000 0.998 3 T CA -0.284 61.828 62.100 0.020 0.000 1.019 3 T CB 0.694 69.573 68.868 0.019 0.000 1.061 3 T HN 1.009 nan 8.240 nan 0.000 0.518 4 T N 1.551 116.115 114.554 0.018 0.000 2.895 4 T HA 0.690 5.046 4.350 0.010 0.000 0.283 4 T C -0.852 173.859 174.700 0.017 0.000 1.014 4 T CA -0.906 61.204 62.100 0.016 0.000 1.037 4 T CB 1.324 70.200 68.868 0.014 0.000 1.006 4 T HN 0.376 nan 8.240 nan 0.000 0.468 5 L N 2.564 123.797 121.223 0.016 0.000 2.372 5 L HA 0.733 5.079 4.340 0.010 0.000 0.273 5 L C 0.051 176.931 176.870 0.017 0.000 0.989 5 L CA -0.636 54.215 54.840 0.018 0.000 0.841 5 L CB 0.888 42.956 42.059 0.016 0.000 1.225 5 L HN 1.053 nan 8.230 nan 0.000 0.414 6 A N 5.853 128.683 122.820 0.018 0.000 2.477 6 A HA 0.529 4.855 4.320 0.010 0.000 0.246 6 A C -0.382 177.211 177.584 0.015 0.000 1.078 6 A CA 0.050 52.096 52.037 0.014 0.000 0.770 6 A CB 0.067 19.074 19.000 0.012 0.000 1.011 6 A HN 0.853 nan 8.150 nan 0.000 0.494 7 I N 2.201 122.779 120.570 0.013 0.000 2.722 7 I HA 0.581 4.757 4.170 0.010 0.000 0.295 7 I C -1.445 174.678 176.117 0.010 0.000 1.161 7 I CA -0.761 60.549 61.300 0.016 0.000 1.032 7 I CB 2.243 40.258 38.000 0.023 0.000 1.244 7 I HN 0.361 nan 8.210 nan 0.000 0.421 8 V N 7.034 126.953 119.914 0.008 0.000 2.409 8 V HA 0.488 4.614 4.120 0.010 0.000 0.291 8 V C -0.038 176.061 176.094 0.009 0.000 1.020 8 V CA -0.649 61.652 62.300 0.003 0.000 0.848 8 V CB 1.644 33.463 31.823 -0.008 0.000 0.990 8 V HN 0.637 nan 8.190 nan 0.000 0.430 9 R N 4.550 125.055 120.500 0.009 0.000 2.308 9 R HA 0.326 4.672 4.340 0.010 0.000 0.325 9 R C 0.877 177.181 176.300 0.006 0.000 1.161 9 R CA -0.264 55.844 56.100 0.012 0.000 1.022 9 R CB 0.430 30.734 30.300 0.008 0.000 1.091 9 R HN 0.685 nan 8.270 nan 0.000 0.497 10 L N 0.455 121.683 121.223 0.009 0.000 2.191 10 L HA -0.113 4.233 4.340 0.010 0.000 0.212 10 L C 0.936 177.810 176.870 0.006 0.000 1.103 10 L CA 1.152 55.995 54.840 0.005 0.000 0.769 10 L CB -0.113 41.950 42.059 0.007 0.000 0.908 10 L HN 0.452 nan 8.230 nan 0.000 0.438 11 D N -0.192 120.214 120.400 0.009 0.000 2.477 11 D HA 0.184 4.830 4.640 0.010 0.000 0.239 11 D C -1.930 174.366 176.300 -0.007 0.000 1.102 11 D CA -1.898 52.105 54.000 0.004 0.000 0.901 11 D CB 1.540 42.346 40.800 0.010 0.000 1.026 11 D HN -0.091 nan 8.370 nan 0.000 0.515 12 P HA 0.115 nan 4.420 nan 0.000 0.242 12 P C 1.201 178.482 177.300 -0.032 0.000 1.197 12 P CA 0.283 63.373 63.100 -0.018 0.000 0.765 12 P CB 0.445 32.136 31.700 -0.014 0.000 0.936 13 G N -0.937 107.842 108.800 -0.035 0.000 2.813 13 G HA2 0.058 4.024 3.960 0.010 0.000 0.209 13 G HA3 0.058 4.024 3.960 0.010 0.000 0.209 13 G C 0.366 175.215 174.900 -0.085 0.000 1.150 13 G CA 0.033 45.104 45.100 -0.049 0.000 0.785 13 G HN 0.214 nan 8.290 nan 0.000 0.535 14 L N 0.984 122.148 121.223 -0.099 0.000 2.343 14 L HA 0.374 4.720 4.340 0.010 0.000 0.275 14 L C -2.112 174.626 176.870 -0.221 0.000 1.056 14 L CA -2.181 52.539 54.840 -0.199 0.000 0.804 14 L CB 1.653 43.626 42.059 -0.144 0.000 1.203 14 L HN -0.139 nan 8.230 nan 0.000 0.440 15 P HA 0.057 nan 4.420 nan 0.000 0.268 15 P C -0.458 176.803 177.300 -0.065 0.000 1.208 15 P CA -0.279 62.676 63.100 -0.240 0.000 0.777 15 P CB 0.465 31.963 31.700 -0.336 0.000 0.875 16 L N 3.655 124.895 121.223 0.028 0.000 2.456 16 L HA 0.135 4.481 4.340 0.010 0.000 0.272 16 L C -1.773 175.221 176.870 0.205 0.000 1.189 16 L CA -1.596 53.301 54.840 0.094 0.000 0.846 16 L CB -0.206 41.886 42.059 0.055 0.000 1.111 16 L HN 0.272 nan 8.230 nan 0.000 0.475 17 P HA 0.006 nan 4.420 nan 0.000 0.264 17 P C -0.954 176.393 177.300 0.079 0.000 1.183 17 P CA 0.091 63.278 63.100 0.144 0.000 0.763 17 P CB 0.665 32.400 31.700 0.058 0.000 0.807 18 S N 2.279 118.006 115.700 0.044 0.000 2.627 18 S HA 0.603 5.079 4.470 0.010 0.000 0.283 18 S C -0.600 173.988 174.600 -0.020 0.000 1.127 18 S CA -1.161 57.051 58.200 0.019 0.000 0.863 18 S CB 1.737 64.958 63.200 0.035 0.000 1.121 18 S HN 0.208 nan 8.310 nan 0.000 0.479 19 R N 0.345 120.832 120.500 -0.021 0.000 2.265 19 R HA 0.555 4.901 4.340 0.010 0.000 0.314 19 R C 1.243 177.502 176.300 -0.069 0.000 1.053 19 R CA 0.100 56.183 56.100 -0.028 0.000 0.931 19 R CB 0.946 31.242 30.300 -0.007 0.000 1.024 19 R HN 0.866 nan 8.270 nan 0.000 0.457 20 A N 3.378 126.136 122.820 -0.104 0.000 2.015 20 A HA -0.065 4.261 4.320 0.010 0.000 0.219 20 A C -0.015 177.188 177.584 -0.636 0.000 1.163 20 A CA 1.222 53.072 52.037 -0.312 0.000 0.646 20 A CB -0.165 18.686 19.000 -0.248 0.000 0.806 20 A HN 0.771 nan 8.150 nan 0.000 0.448 21 H N -2.631 116.439 119.070 0.001 0.000 3.016 21 H HA 0.440 5.002 4.556 0.010 0.000 0.362 21 H C -1.250 174.079 175.328 0.001 0.000 1.233 21 H CA -1.074 54.975 56.048 0.002 0.000 1.124 21 H CB 0.697 30.460 29.762 0.002 0.000 1.850 21 H HN 0.165 nan 8.280 nan 0.000 0.549 22 D N 0.201 120.681 120.400 0.132 0.000 2.493 22 D HA 0.248 4.894 4.640 0.010 0.000 0.240 22 D C 1.305 177.643 176.300 0.064 0.000 1.142 22 D CA 2.161 56.204 54.000 0.071 0.000 0.872 22 D CB 0.270 41.102 40.800 0.055 0.000 1.173 22 D HN 0.843 nan 8.370 nan 0.000 0.467 23 G N 3.056 111.881 108.800 0.041 0.000 2.184 23 G HA2 -0.291 3.675 3.960 0.010 0.000 0.264 23 G HA3 -0.291 3.675 3.960 0.010 0.000 0.264 23 G C 0.144 175.063 174.900 0.031 0.000 0.975 23 G CA 0.236 45.353 45.100 0.029 0.000 0.642 23 G HN 0.655 nan 8.290 nan 0.000 0.536 24 D N 0.218 120.648 120.400 0.050 0.000 2.488 24 D HA 0.476 5.122 4.640 0.010 0.000 0.238 24 D C 1.559 177.869 176.300 0.016 0.000 1.138 24 D CA 0.743 54.771 54.000 0.046 0.000 0.873 24 D CB 0.935 41.779 40.800 0.072 0.000 1.183 24 D HN 0.434 nan 8.370 nan 0.000 0.458 25 A N 2.805 125.628 122.820 0.006 0.000 1.930 25 A HA 0.151 4.477 4.320 0.010 0.000 0.217 25 A C 1.192 178.750 177.584 -0.044 0.000 1.175 25 A CA 1.526 53.553 52.037 -0.017 0.000 0.627 25 A CB -0.300 18.691 19.000 -0.015 0.000 0.815 25 A HN 0.525 nan 8.150 nan 0.000 0.443 26 G N -1.452 107.322 108.800 -0.043 0.000 2.511 26 G HA2 0.534 4.500 3.960 0.010 0.000 0.318 26 G HA3 0.534 4.500 3.960 0.010 0.000 0.318 26 G C -0.530 174.341 174.900 -0.048 0.000 1.210 26 G CA 0.127 45.186 45.100 -0.068 0.000 0.969 26 G HN 0.898 nan 8.290 nan 0.000 0.484 27 V N -0.951 118.929 119.914 -0.056 0.000 2.612 27 V HA 0.572 4.698 4.120 0.010 0.000 0.301 27 V C -0.446 175.594 176.094 -0.089 0.000 1.046 27 V CA -1.527 60.741 62.300 -0.054 0.000 0.946 27 V CB 1.775 33.580 31.823 -0.030 0.000 1.003 27 V HN 0.526 nan 8.190 nan 0.000 0.459 28 N N 3.635 122.253 118.700 -0.136 0.000 2.444 28 N HA 0.479 5.225 4.740 0.010 0.000 0.271 28 N C -0.632 174.661 175.510 -0.362 0.000 1.069 28 N CA -0.148 52.761 53.050 -0.235 0.000 0.965 28 N CB 1.543 39.858 38.487 -0.287 0.000 1.092 28 N HN 0.705 nan 8.380 nan 0.000 0.476 29 L N 2.924 123.985 121.223 -0.271 0.000 2.326 29 L HA 0.339 4.685 4.340 0.010 0.000 0.278 29 L C -0.183 176.511 176.870 -0.295 0.000 1.092 29 L CA -0.648 54.073 54.840 -0.199 0.000 0.810 29 L CB 0.313 42.333 42.059 -0.065 0.000 1.153 29 L HN 0.375 nan 8.230 nan 0.000 0.439 30 Y N 0.593 120.903 120.300 0.016 0.000 2.376 30 Y HA 0.224 4.779 4.550 0.009 0.000 0.325 30 Y C 0.735 176.647 175.900 0.021 0.000 1.199 30 Y CA -0.288 57.823 58.100 0.018 0.000 1.206 30 Y CB 1.603 40.074 38.460 0.017 0.000 1.229 30 Y HN 0.477 nan 8.280 nan 0.000 0.480 31 S N 0.968 116.772 115.700 0.174 0.000 2.505 31 S HA 0.385 4.861 4.470 0.010 0.000 0.276 31 S C 0.900 175.568 174.600 0.114 0.000 1.274 31 S CA -0.196 58.073 58.200 0.115 0.000 1.053 31 S CB 0.480 63.730 63.200 0.083 0.000 0.919 31 S HN 0.840 nan 8.310 nan 0.000 0.490 32 A N 4.100 126.970 122.820 0.083 0.000 2.168 32 A HA 0.171 4.497 4.320 0.010 0.000 0.215 32 A C 0.624 178.237 177.584 0.050 0.000 1.152 32 A CA 0.589 52.662 52.037 0.059 0.000 0.716 32 A CB -0.302 18.727 19.000 0.049 0.000 0.794 32 A HN 0.912 nan 8.150 nan 0.000 0.465 33 E N -0.687 119.545 120.200 0.053 0.000 2.416 33 E HA 0.453 4.809 4.350 0.010 0.000 0.273 33 E C -1.945 174.684 176.600 0.048 0.000 0.935 33 E CA -1.180 55.247 56.400 0.045 0.000 0.784 33 E CB 0.796 30.516 29.700 0.033 0.000 1.301 33 E HN -0.015 nan 8.360 nan 0.000 0.454 34 D N 1.030 121.458 120.400 0.047 0.000 2.312 34 D HA 0.364 5.010 4.640 0.010 0.000 0.252 34 D C -0.681 175.616 176.300 -0.005 0.000 1.150 34 D CA -0.116 53.902 54.000 0.030 0.000 0.870 34 D CB 1.657 42.497 40.800 0.067 0.000 1.153 34 D HN 0.213 nan 8.370 nan 0.000 0.457 35 V N 1.894 121.782 119.914 -0.043 0.000 2.808 35 V HA 0.325 4.451 4.120 0.010 0.000 0.308 35 V C -0.226 175.829 176.094 -0.065 0.000 1.099 35 V CA -0.922 61.355 62.300 -0.037 0.000 0.920 35 V CB 2.389 34.197 31.823 -0.024 0.000 1.014 35 V HN 0.428 nan 8.190 nan 0.000 0.425 36 E N 3.755 123.927 120.200 -0.046 0.000 2.199 36 E HA 0.655 5.012 4.350 0.010 0.000 0.265 36 E C -1.710 174.872 176.600 -0.030 0.000 0.882 36 E CA -0.626 55.745 56.400 -0.048 0.000 0.759 36 E CB 1.704 31.380 29.700 -0.041 0.000 1.148 36 E HN 0.657 nan 8.360 nan 0.000 0.412 37 L N 3.948 125.153 121.223 -0.030 0.000 2.318 37 L HA 0.544 4.890 4.340 0.010 0.000 0.277 37 L C 0.153 177.013 176.870 -0.017 0.000 1.008 37 L CA -0.801 54.026 54.840 -0.020 0.000 0.846 37 L CB 1.467 43.514 42.059 -0.020 0.000 1.220 37 L HN 0.650 nan 8.230 nan 0.000 0.423 38 A N 5.576 128.388 122.820 -0.013 0.000 2.448 38 A HA 0.426 4.752 4.320 0.010 0.000 0.239 38 A C -2.286 175.292 177.584 -0.009 0.000 1.080 38 A CA -0.969 51.062 52.037 -0.010 0.000 0.779 38 A CB -0.433 18.563 19.000 -0.007 0.000 1.026 38 A HN 0.449 nan 8.150 nan 0.000 0.499 39 P HA 0.154 nan 4.420 nan 0.000 0.260 39 P C 1.002 178.298 177.300 -0.007 0.000 1.172 39 P CA 2.156 65.252 63.100 -0.007 0.000 0.760 39 P CB 0.307 32.003 31.700 -0.006 0.000 0.773 40 G N 2.065 110.861 108.800 -0.007 0.000 2.199 40 G HA2 -0.227 3.739 3.960 0.010 0.000 0.254 40 G HA3 -0.227 3.739 3.960 0.010 0.000 0.254 40 G C 0.322 175.217 174.900 -0.007 0.000 0.982 40 G CA -0.352 44.744 45.100 -0.007 0.000 0.632 40 G HN 0.504 nan 8.290 nan 0.000 0.529 41 R N 0.505 121.001 120.500 -0.007 0.000 2.532 41 R HA 0.713 5.059 4.340 0.010 0.000 0.272 41 R C 0.839 177.135 176.300 -0.008 0.000 1.032 41 R CA -0.204 55.892 56.100 -0.007 0.000 1.089 41 R CB 0.912 31.208 30.300 -0.007 0.000 1.098 41 R HN 0.763 nan 8.270 nan 0.000 0.526 42 R N -0.800 119.696 120.500 -0.006 0.000 2.837 42 R HA 0.858 5.204 4.340 0.010 0.000 0.271 42 R C -1.492 174.805 176.300 -0.004 0.000 0.993 42 R CA -0.997 55.100 56.100 -0.006 0.000 0.931 42 R CB 2.058 32.354 30.300 -0.006 0.000 1.206 42 R HN 0.571 nan 8.270 nan 0.000 0.474 43 A N 1.547 124.365 122.820 -0.003 0.000 2.572 43 A HA 0.528 4.854 4.320 0.010 0.000 0.295 43 A C -1.897 175.688 177.584 0.002 0.000 1.072 43 A CA -0.814 51.223 52.037 -0.001 0.000 0.691 43 A CB 2.045 21.044 19.000 -0.002 0.000 1.291 43 A HN 0.580 nan 8.150 nan 0.000 0.404 44 L N 2.437 123.664 121.223 0.006 0.000 2.264 44 L HA 0.617 4.963 4.340 0.010 0.000 0.287 44 L C -0.997 175.883 176.870 0.016 0.000 1.039 44 L CA -0.182 54.664 54.840 0.010 0.000 0.829 44 L CB 0.961 43.027 42.059 0.011 0.000 1.211 44 L HN 0.414 nan 8.230 nan 0.000 0.427 45 V N 5.393 125.317 119.914 0.018 0.000 2.398 45 V HA 0.490 4.616 4.120 0.010 0.000 0.286 45 V C 0.387 176.501 176.094 0.033 0.000 1.026 45 V CA -0.870 61.444 62.300 0.023 0.000 0.868 45 V CB 1.317 33.152 31.823 0.019 0.000 0.982 45 V HN 0.593 nan 8.190 nan 0.000 0.443 46 R N 2.457 122.980 120.500 0.039 0.000 2.489 46 R HA 0.266 4.612 4.340 0.010 0.000 0.287 46 R C 1.421 177.754 176.300 0.056 0.000 1.053 46 R CA 0.573 56.701 56.100 0.047 0.000 1.036 46 R CB 0.565 30.891 30.300 0.043 0.000 0.966 46 R HN 0.936 nan 8.270 nan 0.000 0.432 47 T N -0.913 113.679 114.554 0.064 0.000 3.044 47 T HA 0.175 4.531 4.350 0.010 0.000 0.250 47 T C 1.318 176.070 174.700 0.086 0.000 1.081 47 T CA 0.251 62.398 62.100 0.080 0.000 1.040 47 T CB 0.287 69.199 68.868 0.074 0.000 0.962 47 T HN 0.699 nan 8.240 nan 0.000 0.506 48 G N 1.076 109.916 108.800 0.065 0.000 2.162 48 G HA2 -0.200 3.766 3.960 0.010 0.000 0.260 48 G HA3 -0.200 3.766 3.960 0.010 0.000 0.260 48 G C 0.162 175.092 174.900 0.050 0.000 0.976 48 G CA 0.500 45.631 45.100 0.052 0.000 0.655 48 G HN 1.633 nan 8.290 nan 0.000 0.533 49 V N -3.238 116.712 119.914 0.059 0.000 3.001 49 V HA 1.024 5.150 4.120 0.010 0.000 0.314 49 V C -0.006 176.116 176.094 0.046 0.000 1.099 49 V CA -0.373 61.957 62.300 0.051 0.000 0.989 49 V CB 2.023 33.883 31.823 0.062 0.000 1.040 49 V HN 1.873 nan 8.190 nan 0.000 0.434 50 A N 2.491 125.327 122.820 0.026 0.000 2.401 50 A HA 1.012 5.338 4.320 0.010 0.000 0.310 50 A C -0.459 177.133 177.584 0.015 0.000 1.075 50 A CA -0.149 51.893 52.037 0.009 0.000 0.746 50 A CB 1.931 20.903 19.000 -0.047 0.000 1.277 50 A HN 2.420 nan 8.150 nan 0.000 0.425 51 V N -2.322 117.608 119.914 0.027 0.000 3.102 51 V HA 0.957 5.083 4.120 0.010 0.000 0.312 51 V C -0.152 175.960 176.094 0.031 0.000 1.135 51 V CA -0.395 61.925 62.300 0.033 0.000 1.022 51 V CB 1.711 33.564 31.823 0.050 0.000 1.056 51 V HN 1.943 nan 8.190 nan 0.000 0.436 52 A N 2.112 124.951 122.820 0.031 0.000 2.802 52 A HA 0.716 5.042 4.320 0.010 0.000 0.344 52 A C -0.257 177.356 177.584 0.048 0.000 1.215 52 A CA -0.509 51.550 52.037 0.037 0.000 0.821 52 A CB 0.189 19.204 19.000 0.026 0.000 1.099 52 A HN 1.230 nan 8.150 nan 0.000 0.479 53 V N 3.713 123.662 119.914 0.059 0.000 2.617 53 V HA 0.071 4.197 4.120 0.010 0.000 0.304 53 V C -1.841 174.286 176.094 0.056 0.000 1.040 53 V CA -0.436 61.892 62.300 0.048 0.000 1.149 53 V CB 0.355 32.204 31.823 0.043 0.000 0.914 53 V HN 0.673 nan 8.190 nan 0.000 0.487 54 P HA 0.089 nan 4.420 nan 0.000 0.271 54 P C -0.366 176.988 177.300 0.090 0.000 1.218 54 P CA -0.405 62.742 63.100 0.079 0.000 0.780 54 P CB 0.333 32.070 31.700 0.063 0.000 0.901 55 F N 2.130 122.089 119.950 0.015 0.000 2.608 55 F HA 0.283 4.814 4.527 0.008 0.000 0.380 55 F C 1.538 177.346 175.800 0.013 0.000 1.083 55 F CA 2.032 60.041 58.000 0.015 0.000 1.266 55 F CB -0.238 38.769 39.000 0.013 0.000 1.076 55 F HN 0.675 nan 8.300 nan 0.000 0.574 56 G N 4.778 113.191 108.800 -0.646 0.000 2.175 56 G HA2 -0.248 3.718 3.960 0.010 0.000 0.244 56 G HA3 -0.248 3.718 3.960 0.010 0.000 0.244 56 G C -0.106 174.688 174.900 -0.177 0.000 0.982 56 G CA 0.192 45.081 45.100 -0.351 0.000 0.641 56 G HN 0.650 nan 8.290 nan 0.000 0.527 57 M N -0.750 118.762 119.600 -0.147 0.000 2.755 57 M HA 0.793 5.279 4.480 0.010 0.000 0.298 57 M C -0.694 175.562 176.300 -0.074 0.000 1.251 57 M CA -1.091 54.162 55.300 -0.079 0.000 0.817 57 M CB 2.749 35.329 32.600 -0.035 0.000 1.760 57 M HN 0.277 nan 8.290 nan 0.000 0.473 58 V N 0.027 119.913 119.914 -0.046 0.000 2.971 58 V HA 0.889 5.015 4.120 0.010 0.000 0.309 58 V C -0.860 175.220 176.094 -0.023 0.000 1.130 58 V CA -0.285 61.994 62.300 -0.034 0.000 0.964 58 V CB 2.286 34.087 31.823 -0.036 0.000 1.029 58 V HN 0.913 nan 8.190 nan 0.000 0.427 59 G N 4.749 113.540 108.800 -0.014 0.000 2.371 59 G HA2 0.696 4.662 3.960 0.010 0.000 0.326 59 G HA3 0.696 4.662 3.960 0.010 0.000 0.326 59 G C -1.457 173.428 174.900 -0.025 0.000 1.127 59 G CA -0.598 44.490 45.100 -0.020 0.000 0.885 59 G HN 0.775 nan 8.290 nan 0.000 0.477 60 L N 1.566 122.759 121.223 -0.051 0.000 2.409 60 L HA 0.382 4.728 4.340 0.010 0.000 0.272 60 L C -0.561 176.277 176.870 -0.053 0.000 0.980 60 L CA -1.006 53.818 54.840 -0.027 0.000 0.826 60 L CB 2.615 44.668 42.059 -0.010 0.000 1.268 60 L HN 0.219 nan 8.230 nan 0.000 0.407 61 V N 2.381 122.323 119.914 0.046 0.000 2.333 61 V HA 0.351 4.477 4.120 0.010 0.000 0.274 61 V C -0.178 176.033 176.094 0.194 0.000 1.028 61 V CA -0.397 61.935 62.300 0.052 0.000 0.851 61 V CB 0.641 32.480 31.823 0.027 0.000 1.000 61 V HN 0.637 nan 8.190 nan 0.000 0.456 62 H N 5.196 124.253 119.070 -0.022 0.000 2.529 62 H HA 0.425 4.987 4.556 0.009 0.000 0.348 62 H C -2.429 172.886 175.328 -0.022 0.000 1.152 62 H CA -2.377 53.659 56.048 -0.021 0.000 1.202 62 H CB 2.484 32.235 29.762 -0.018 0.000 1.562 62 H HN 0.417 nan 8.280 nan 0.000 0.515 63 P HA 0.076 nan 4.420 nan 0.000 0.274 63 P C -0.473 176.848 177.300 0.036 0.000 1.231 63 P CA -0.291 62.829 63.100 0.035 0.000 0.790 63 P CB 0.838 32.540 31.700 0.004 0.000 0.951 64 R N 1.160 121.670 120.500 0.017 0.000 2.438 64 R HA 0.204 4.550 4.340 0.010 0.000 0.287 64 R C 1.294 177.601 176.300 0.011 0.000 1.077 64 R CA -0.152 55.956 56.100 0.013 0.000 1.034 64 R CB 0.170 30.471 30.300 0.000 0.000 0.993 64 R HN 0.482 nan 8.270 nan 0.000 0.459 65 S N 1.898 117.606 115.700 0.013 0.000 2.368 65 S HA -0.124 4.352 4.470 0.010 0.000 0.224 65 S C 1.947 176.551 174.600 0.006 0.000 1.029 65 S CA 1.450 59.654 58.200 0.008 0.000 0.988 65 S CB -0.167 63.039 63.200 0.010 0.000 0.838 65 S HN 0.913 nan 8.310 nan 0.000 0.462 66 G N 1.830 110.636 108.800 0.009 0.000 2.459 66 G HA2 -0.151 3.815 3.960 0.010 0.000 0.217 66 G HA3 -0.151 3.815 3.960 0.010 0.000 0.217 66 G C 1.348 176.252 174.900 0.007 0.000 1.183 66 G CA 0.679 45.785 45.100 0.010 0.000 0.776 66 G HN 0.422 nan 8.290 nan 0.000 0.552 67 L N 0.749 121.976 121.223 0.007 0.000 2.083 67 L HA -0.045 4.301 4.340 0.010 0.000 0.209 67 L C 3.433 180.303 176.870 0.001 0.000 1.083 67 L CA 0.861 55.704 54.840 0.004 0.000 0.752 67 L CB -0.377 41.684 42.059 0.003 0.000 0.899 67 L HN 0.323 nan 8.230 nan 0.000 0.433 68 A N -0.405 122.415 122.820 -0.000 0.000 1.883 68 A HA -0.236 4.090 4.320 0.010 0.000 0.217 68 A C 2.370 179.952 177.584 -0.004 0.000 1.186 68 A CA 2.585 54.620 52.037 -0.004 0.000 0.624 68 A CB -0.937 18.059 19.000 -0.006 0.000 0.822 68 A HN 0.376 nan 8.150 nan 0.000 0.444 69 T N -0.640 113.913 114.554 -0.002 0.000 2.770 69 T HA -0.070 4.286 4.350 0.010 0.000 0.263 69 T C 2.092 176.792 174.700 -0.000 0.000 1.039 69 T CA 1.382 63.481 62.100 -0.002 0.000 1.142 69 T CB -0.193 68.675 68.868 -0.001 0.000 0.868 69 T HN 0.497 nan 8.240 nan 0.000 0.435 70 R N 0.734 121.236 120.500 0.002 0.000 2.115 70 R HA 0.022 4.368 4.340 0.010 0.000 0.226 70 R C 2.152 178.454 176.300 0.002 0.000 1.100 70 R CA 1.374 57.477 56.100 0.003 0.000 0.980 70 R CB -0.122 30.183 30.300 0.007 0.000 0.875 70 R HN 0.445 nan 8.270 nan 0.000 0.445 71 V N -5.114 114.800 119.914 0.001 0.000 3.382 71 V HA 0.480 4.606 4.120 0.010 0.000 0.296 71 V C 0.726 176.817 176.094 -0.004 0.000 1.529 71 V CA 0.284 62.583 62.300 -0.001 0.000 1.048 71 V CB 0.704 32.526 31.823 -0.001 0.000 0.878 71 V HN 0.338 nan 8.190 nan 0.000 0.442 72 G N 1.261 110.059 108.800 -0.004 0.000 2.147 72 G HA2 -0.230 3.736 3.960 0.010 0.000 0.244 72 G HA3 -0.230 3.736 3.960 0.010 0.000 0.244 72 G C -0.310 174.585 174.900 -0.008 0.000 1.005 72 G CA 0.364 45.460 45.100 -0.006 0.000 0.713 72 G HN 0.889 nan 8.290 nan 0.000 0.515 73 L N 1.349 122.567 121.223 -0.007 0.000 2.360 73 L HA 0.787 5.133 4.340 0.010 0.000 0.276 73 L C 0.426 177.292 176.870 -0.008 0.000 1.121 73 L CA 0.763 55.598 54.840 -0.008 0.000 0.845 73 L CB 1.449 43.505 42.059 -0.007 0.000 1.143 73 L HN 0.329 nan 8.230 nan 0.000 0.452 74 S N 4.432 120.126 115.700 -0.009 0.000 2.806 74 S HA 0.734 5.210 4.470 0.010 0.000 0.306 74 S C -0.955 173.640 174.600 -0.009 0.000 1.167 74 S CA -0.725 57.468 58.200 -0.011 0.000 0.847 74 S CB 0.964 64.155 63.200 -0.014 0.000 1.216 74 S HN 0.489 nan 8.310 nan 0.000 0.532 75 I N 2.243 122.806 120.570 -0.011 0.000 2.447 75 I HA 0.314 4.490 4.170 0.010 0.000 0.287 75 I C 0.876 176.985 176.117 -0.014 0.000 1.023 75 I CA -0.621 60.673 61.300 -0.009 0.000 1.083 75 I CB 2.074 40.073 38.000 -0.002 0.000 1.245 75 I HN 0.465 nan 8.210 nan 0.000 0.434 76 V N 4.461 124.367 119.914 -0.013 0.000 2.287 76 V HA -0.247 3.879 4.120 0.010 0.000 0.248 76 V C 1.780 177.863 176.094 -0.018 0.000 1.053 76 V CA 2.060 64.351 62.300 -0.015 0.000 1.027 76 V CB -0.643 31.172 31.823 -0.013 0.000 0.646 76 V HN 0.962 nan 8.190 nan 0.000 0.447 77 N N -0.324 118.365 118.700 -0.018 0.000 2.295 77 N HA 0.028 4.774 4.740 0.010 0.000 0.221 77 N C 0.457 175.955 175.510 -0.020 0.000 1.129 77 N CA 0.170 53.208 53.050 -0.020 0.000 0.836 77 N CB 0.205 38.678 38.487 -0.024 0.000 1.040 77 N HN 0.327 nan 8.380 nan 0.000 0.494 78 S N 2.445 118.132 115.700 -0.022 0.000 2.549 78 S HA 0.174 4.650 4.470 0.010 0.000 0.286 78 S C -2.066 172.508 174.600 -0.045 0.000 1.314 78 S CA -0.851 57.332 58.200 -0.028 0.000 1.062 78 S CB 0.107 63.281 63.200 -0.043 0.000 0.865 78 S HN 0.310 nan 8.310 nan 0.000 0.498 79 P HA 0.283 nan 4.420 nan 0.000 0.286 79 P C -0.033 177.287 177.300 0.033 0.000 1.269 79 P CA -0.415 62.694 63.100 0.014 0.000 0.787 79 P CB 0.561 32.283 31.700 0.036 0.000 0.920 80 G N 2.173 110.998 108.800 0.042 0.000 2.398 80 G HA2 0.287 4.253 3.960 0.010 0.000 0.246 80 G HA3 0.287 4.253 3.960 0.010 0.000 0.246 80 G C -0.299 174.599 174.900 -0.004 0.000 1.289 80 G CA -0.086 45.016 45.100 0.003 0.000 0.869 80 G HN 0.450 nan 8.290 nan 0.000 0.543 81 T N 3.763 118.295 114.554 -0.037 0.000 2.770 81 T HA 0.350 4.706 4.350 0.010 0.000 0.297 81 T C 0.147 174.799 174.700 -0.079 0.000 0.997 81 T CA -0.308 61.767 62.100 -0.041 0.000 0.949 81 T CB 0.807 69.652 68.868 -0.039 0.000 0.941 81 T HN 0.241 nan 8.240 nan 0.000 0.457 82 I N 3.954 124.490 120.570 -0.057 0.000 2.328 82 I HA 0.283 4.459 4.170 0.010 0.000 0.287 82 I C 0.318 176.428 176.117 -0.012 0.000 1.012 82 I CA -0.810 60.454 61.300 -0.060 0.000 1.195 82 I CB 1.018 39.021 38.000 0.004 0.000 1.350 82 I HN 0.530 nan 8.210 nan 0.000 0.464 83 D N 4.765 125.162 120.400 -0.007 0.000 2.304 83 D HA 0.211 4.857 4.640 0.010 0.000 0.247 83 D C 1.150 177.499 176.300 0.082 0.000 1.089 83 D CA -0.151 53.865 54.000 0.028 0.000 0.910 83 D CB 1.955 42.773 40.800 0.030 0.000 1.199 83 D HN 0.586 nan 8.370 nan 0.000 0.426 84 A N 2.242 125.091 122.820 0.048 0.000 1.997 84 A HA -0.169 4.157 4.320 0.010 0.000 0.221 84 A C 1.951 179.607 177.584 0.120 0.000 1.172 84 A CA 2.133 54.214 52.037 0.073 0.000 0.645 84 A CB -0.707 18.320 19.000 0.045 0.000 0.813 84 A HN 0.664 nan 8.150 nan 0.000 0.454 85 G N -3.044 105.835 108.800 0.132 0.000 2.880 85 G HA2 0.160 4.126 3.960 0.010 0.000 0.209 85 G HA3 0.160 4.126 3.960 0.010 0.000 0.209 85 G C 0.386 175.370 174.900 0.141 0.000 1.157 85 G CA 0.186 45.364 45.100 0.131 0.000 0.779 85 G HN 0.471 nan 8.290 nan 0.000 0.539 86 Y N 1.739 122.057 120.300 0.029 0.000 2.436 86 Y HA 0.401 4.954 4.550 0.004 0.000 0.336 86 Y C 1.030 176.942 175.900 0.020 0.000 1.049 86 Y CA -0.748 57.365 58.100 0.022 0.000 1.294 86 Y CB 0.752 39.222 38.460 0.016 0.000 1.179 86 Y HN -0.106 nan 8.280 nan 0.000 0.520 87 R N 4.075 124.271 120.500 -0.506 0.000 2.535 87 R HA 0.240 4.586 4.340 0.010 0.000 0.323 87 R C 0.544 176.500 176.300 -0.572 0.000 0.979 87 R CA 0.281 56.146 56.100 -0.393 0.000 1.120 87 R CB 0.555 30.741 30.300 -0.189 0.000 1.306 87 R HN 0.850 nan 8.270 nan 0.000 0.540 88 G N 0.709 108.771 108.800 -1.231 0.000 2.588 88 G HA2 0.078 4.044 3.960 0.010 0.000 0.281 88 G HA3 0.078 4.044 3.960 0.010 0.000 0.281 88 G C -0.540 174.155 174.900 -0.342 0.000 1.236 88 G CA -0.403 44.245 45.100 -0.753 0.000 0.969 88 G HN 0.116 nan 8.290 nan 0.000 0.504 89 E N -0.837 119.347 120.200 -0.027 0.000 2.384 89 E HA 0.117 4.473 4.350 0.010 0.000 0.266 89 E C 0.112 176.851 176.600 0.232 0.000 1.012 89 E CA -0.280 56.170 56.400 0.083 0.000 0.901 89 E CB 0.381 30.122 29.700 0.068 0.000 0.967 89 E HN 0.229 nan 8.360 nan 0.000 0.435 90 I N 5.042 125.730 120.570 0.195 0.000 2.533 90 I HA 0.046 4.222 4.170 0.010 0.000 0.284 90 I C 0.309 176.489 176.117 0.105 0.000 1.109 90 I CA 0.468 61.872 61.300 0.174 0.000 1.412 90 I CB 0.410 38.482 38.000 0.120 0.000 1.396 90 I HN 0.366 nan 8.210 nan 0.000 0.543 91 K N 5.477 125.923 120.400 0.078 0.000 2.316 91 K HA 0.639 4.965 4.320 0.010 0.000 0.251 91 K C -1.274 175.340 176.600 0.023 0.000 0.934 91 K CA -0.824 55.493 56.287 0.050 0.000 0.802 91 K CB 2.856 35.386 32.500 0.050 0.000 1.171 91 K HN 0.245 nan 8.250 nan 0.000 0.426 92 V N 1.982 121.909 119.914 0.020 0.000 2.357 92 V HA 0.284 4.410 4.120 0.010 0.000 0.284 92 V C -0.050 176.048 176.094 0.006 0.000 1.018 92 V CA -0.880 61.427 62.300 0.011 0.000 0.841 92 V CB 1.253 33.083 31.823 0.012 0.000 0.991 92 V HN 0.904 nan 8.190 nan 0.000 0.437 93 A N 6.982 129.801 122.820 -0.001 0.000 2.990 93 A HA 0.495 4.821 4.320 0.010 0.000 0.282 93 A C 0.144 177.726 177.584 -0.004 0.000 1.688 93 A CA -0.185 51.850 52.037 -0.003 0.000 1.391 93 A CB -0.622 18.373 19.000 -0.008 0.000 1.112 93 A HN 0.817 nan 8.150 nan 0.000 0.588 94 L N 1.499 122.721 121.223 -0.002 0.000 2.461 94 L HA 0.395 4.741 4.340 0.010 0.000 0.272 94 L C 0.191 177.057 176.870 -0.007 0.000 1.197 94 L CA 0.211 55.049 54.840 -0.004 0.000 0.836 94 L CB 0.841 42.898 42.059 -0.004 0.000 1.105 94 L HN 0.653 nan 8.230 nan 0.000 0.477 95 I N 2.432 122.997 120.570 -0.008 0.000 2.722 95 I HA 0.279 4.455 4.170 0.010 0.000 0.295 95 I C -0.877 175.234 176.117 -0.010 0.000 1.161 95 I CA -0.625 60.670 61.300 -0.009 0.000 1.032 95 I CB 2.124 40.118 38.000 -0.009 0.000 1.244 95 I HN 0.515 nan 8.210 nan 0.000 0.421 96 N N 7.407 126.101 118.700 -0.010 0.000 2.437 96 N HA 0.302 5.048 4.740 0.010 0.000 0.243 96 N C -0.107 175.398 175.510 -0.009 0.000 1.041 96 N CA -0.125 52.918 53.050 -0.010 0.000 0.940 96 N CB 0.786 39.267 38.487 -0.011 0.000 1.133 96 N HN 0.703 nan 8.380 nan 0.000 0.506 97 L N 1.432 122.649 121.223 -0.009 0.000 2.611 97 L HA 0.213 4.559 4.340 0.010 0.000 0.229 97 L C 0.394 177.260 176.870 -0.008 0.000 1.137 97 L CA -0.153 54.681 54.840 -0.009 0.000 0.901 97 L CB -0.261 41.792 42.059 -0.010 0.000 1.098 97 L HN 0.468 nan 8.230 nan 0.000 0.456 98 D N 0.288 120.684 120.400 -0.007 0.000 2.341 98 D HA 0.104 4.750 4.640 0.010 0.000 0.245 98 D C -1.533 174.763 176.300 -0.006 0.000 1.106 98 D CA -1.476 52.520 54.000 -0.006 0.000 0.905 98 D CB 1.562 42.359 40.800 -0.006 0.000 1.202 98 D HN -0.151 nan 8.370 nan 0.000 0.426 99 P HA 0.109 nan 4.420 nan 0.000 0.231 99 P C -0.188 177.110 177.300 -0.004 0.000 1.168 99 P CA 0.637 63.734 63.100 -0.004 0.000 0.779 99 P CB 0.514 32.212 31.700 -0.004 0.000 0.844 100 A N -1.855 120.963 122.820 -0.004 0.000 1.999 100 A HA 0.595 4.921 4.320 0.010 0.000 0.190 100 A C 0.832 178.414 177.584 -0.003 0.000 1.737 100 A CA 0.442 52.477 52.037 -0.003 0.000 1.257 100 A CB -0.218 18.781 19.000 -0.002 0.000 1.401 100 A HN 0.117 nan 8.150 nan 0.000 0.430 101 A N 2.115 124.933 122.820 -0.003 0.000 2.271 101 A HA 0.690 5.016 4.320 0.010 0.000 0.317 101 A C -2.800 174.780 177.584 -0.006 0.000 1.245 101 A CA -1.751 50.284 52.037 -0.004 0.000 0.857 101 A CB 0.254 19.253 19.000 -0.002 0.000 1.175 101 A HN 0.172 nan 8.150 nan 0.000 0.512 102 P HA 0.267 nan 4.420 nan 0.000 0.269 102 P C -0.676 176.614 177.300 -0.017 0.000 1.215 102 P CA 0.212 63.304 63.100 -0.013 0.000 0.780 102 P CB 0.710 32.402 31.700 -0.013 0.000 0.898 103 I N 1.321 121.877 120.570 -0.024 0.000 2.378 103 I HA 0.251 4.427 4.170 0.010 0.000 0.291 103 I C -0.131 175.951 176.117 -0.058 0.000 0.992 103 I CA -1.067 60.214 61.300 -0.032 0.000 1.154 103 I CB 1.941 39.925 38.000 -0.027 0.000 1.315 103 I HN -0.032 nan 8.210 nan 0.000 0.448 104 V N 7.306 127.168 119.914 -0.086 0.000 2.398 104 V HA 0.369 4.495 4.120 0.010 0.000 0.286 104 V C -0.012 175.943 176.094 -0.232 0.000 1.026 104 V CA -0.637 61.558 62.300 -0.175 0.000 0.868 104 V CB 1.892 33.588 31.823 -0.212 0.000 0.982 104 V HN 0.377 nan 8.190 nan 0.000 0.443 105 V N 4.882 124.655 119.914 -0.235 0.000 2.459 105 V HA 0.469 4.595 4.120 0.010 0.000 0.295 105 V C -0.503 175.444 176.094 -0.244 0.000 1.029 105 V CA -0.625 61.572 62.300 -0.172 0.000 0.874 105 V CB 1.615 33.400 31.823 -0.063 0.000 0.985 105 V HN 0.926 nan 8.190 nan 0.000 0.438 106 H N 2.543 121.630 119.070 0.030 0.000 2.499 106 H HA 0.509 5.071 4.556 0.010 0.000 0.340 106 H C 0.319 175.670 175.328 0.039 0.000 1.148 106 H CA -0.817 55.248 56.048 0.029 0.000 1.215 106 H CB 1.052 30.830 29.762 0.026 0.000 1.529 106 H HN 0.611 nan 8.280 nan 0.000 0.510 107 R N 1.313 121.915 120.500 0.170 0.000 2.523 107 R HA 0.013 4.359 4.340 0.010 0.000 0.281 107 R C 0.692 177.055 176.300 0.105 0.000 0.969 107 R CA 1.460 57.625 56.100 0.109 0.000 1.093 107 R CB -0.370 29.973 30.300 0.072 0.000 0.917 107 R HN 1.053 nan 8.270 nan 0.000 0.408 108 G N 2.752 111.614 108.800 0.103 0.000 2.217 108 G HA2 -0.239 3.727 3.960 0.010 0.000 0.246 108 G HA3 -0.239 3.727 3.960 0.010 0.000 0.246 108 G C -0.390 174.654 174.900 0.239 0.000 0.990 108 G CA 0.222 45.380 45.100 0.095 0.000 0.627 108 G HN 0.694 nan 8.290 nan 0.000 0.522 109 D N 0.770 121.296 120.400 0.209 0.000 2.372 109 D HA 0.428 5.074 4.640 0.010 0.000 0.243 109 D C 1.000 177.407 176.300 0.178 0.000 1.121 109 D CA -0.029 54.083 54.000 0.186 0.000 0.898 109 D CB 0.472 41.348 40.800 0.127 0.000 1.202 109 D HN 0.353 nan 8.370 nan 0.000 0.428 110 R N 1.603 122.147 120.500 0.073 0.000 2.267 110 R HA 0.278 4.624 4.340 0.010 0.000 0.319 110 R C 0.907 177.172 176.300 -0.058 0.000 1.067 110 R CA -0.094 55.935 56.100 -0.119 0.000 0.936 110 R CB 0.546 30.730 30.300 -0.193 0.000 1.006 110 R HN 0.512 nan 8.270 nan 0.000 0.452 111 I N -1.445 119.088 120.570 -0.062 0.000 4.240 111 I HA 0.507 4.683 4.170 0.010 0.000 0.331 111 I C 0.170 176.271 176.117 -0.027 0.000 1.381 111 I CA -0.274 61.011 61.300 -0.024 0.000 1.136 111 I CB 0.969 38.969 38.000 -0.000 0.000 1.137 111 I HN 0.458 nan 8.210 nan 0.000 0.411 112 A N 1.518 124.308 122.820 -0.050 0.000 2.540 112 A HA 0.686 5.012 4.320 0.010 0.000 0.291 112 A C -1.711 175.840 177.584 -0.054 0.000 1.083 112 A CA -0.689 51.331 52.037 -0.029 0.000 0.650 112 A CB 0.986 19.980 19.000 -0.010 0.000 1.292 112 A HN 0.348 nan 8.150 nan 0.000 0.435 113 Q N -0.023 119.760 119.800 -0.028 0.000 2.377 113 Q HA 0.786 5.133 4.340 0.010 0.000 0.271 113 Q C -1.673 174.279 176.000 -0.080 0.000 1.077 113 Q CA -0.859 54.909 55.803 -0.059 0.000 0.820 113 Q CB 2.212 30.921 28.738 -0.047 0.000 1.347 113 Q HN 0.884 nan 8.270 nan 0.000 0.444 114 L N 2.688 123.855 121.223 -0.093 0.000 2.298 114 L HA 0.455 4.801 4.340 0.010 0.000 0.284 114 L C -1.807 174.984 176.870 -0.131 0.000 1.013 114 L CA -0.518 54.262 54.840 -0.100 0.000 0.824 114 L CB 1.271 43.300 42.059 -0.051 0.000 1.221 114 L HN 0.671 nan 8.230 nan 0.000 0.418 115 L N 5.302 126.403 121.223 -0.204 0.000 2.352 115 L HA 0.685 5.031 4.340 0.010 0.000 0.269 115 L C -0.474 176.330 176.870 -0.110 0.000 1.034 115 L CA -0.496 54.235 54.840 -0.180 0.000 0.806 115 L CB 1.938 43.820 42.059 -0.295 0.000 1.244 115 L HN 0.309 nan 8.230 nan 0.000 0.447 116 V N 1.521 121.392 119.914 -0.072 0.000 2.531 116 V HA 0.560 4.686 4.120 0.010 0.000 0.301 116 V C -0.485 175.587 176.094 -0.036 0.000 1.034 116 V CA -0.641 61.633 62.300 -0.043 0.000 0.865 116 V CB 1.636 33.446 31.823 -0.023 0.000 0.995 116 V HN 0.754 nan 8.190 nan 0.000 0.424 117 Q N 2.880 122.661 119.800 -0.031 0.000 2.423 117 Q HA 0.591 4.937 4.340 0.010 0.000 0.278 117 Q C -0.715 175.269 176.000 -0.026 0.000 1.097 117 Q CA -1.027 54.762 55.803 -0.023 0.000 0.809 117 Q CB 3.151 31.879 28.738 -0.017 0.000 1.391 117 Q HN 0.611 nan 8.270 nan 0.000 0.428 118 R N 0.250 120.736 120.500 -0.023 0.000 2.694 118 R HA 0.381 4.727 4.340 0.010 0.000 0.268 118 R C -0.593 175.683 176.300 -0.039 0.000 1.061 118 R CA -0.107 55.974 56.100 -0.032 0.000 1.133 118 R CB 0.683 30.970 30.300 -0.022 0.000 1.020 118 R HN 0.302 nan 8.270 nan 0.000 0.475 119 V N 1.570 121.448 119.914 -0.060 0.000 2.925 119 V HA 0.185 4.311 4.120 0.010 0.000 0.311 119 V C -1.112 174.941 176.094 -0.068 0.000 1.104 119 V CA -0.820 61.444 62.300 -0.060 0.000 0.954 119 V CB 2.324 34.103 31.823 -0.072 0.000 1.022 119 V HN 0.661 nan 8.190 nan 0.000 0.427 120 E N 5.508 125.679 120.200 -0.049 0.000 2.152 120 E HA 0.297 4.653 4.350 0.010 0.000 0.285 120 E C -0.652 175.917 176.600 -0.051 0.000 1.043 120 E CA -0.145 56.230 56.400 -0.042 0.000 0.839 120 E CB 1.345 31.031 29.700 -0.022 0.000 1.069 120 E HN 0.550 nan 8.360 nan 0.000 0.399 121 L N 4.144 125.328 121.223 -0.065 0.000 2.387 121 L HA 0.096 4.442 4.340 0.010 0.000 0.267 121 L C 0.461 177.322 176.870 -0.014 0.000 1.197 121 L CA -0.720 54.085 54.840 -0.060 0.000 1.070 121 L CB -0.258 41.738 42.059 -0.105 0.000 1.349 121 L HN 0.233 nan 8.230 nan 0.000 0.422 122 V N -0.215 119.694 119.914 -0.009 0.000 2.811 122 V HA 0.209 4.335 4.120 0.010 0.000 0.302 122 V C 0.271 176.374 176.094 0.015 0.000 1.063 122 V CA -0.664 61.639 62.300 0.005 0.000 1.088 122 V CB 1.349 33.175 31.823 0.005 0.000 0.982 122 V HN 0.745 nan 8.190 nan 0.000 0.485 123 E N 3.826 124.038 120.200 0.021 0.000 2.115 123 E HA 0.428 4.784 4.350 0.010 0.000 0.282 123 E C -0.702 175.913 176.600 0.025 0.000 0.987 123 E CA -0.711 55.704 56.400 0.025 0.000 0.797 123 E CB 1.074 30.790 29.700 0.027 0.000 1.086 123 E HN 0.801 nan 8.360 nan 0.000 0.397 124 L N 4.080 125.318 121.223 0.025 0.000 2.453 124 L HA 0.168 4.514 4.340 0.010 0.000 0.272 124 L C -0.427 176.459 176.870 0.028 0.000 1.182 124 L CA -0.454 54.403 54.840 0.028 0.000 0.858 124 L CB 0.879 42.953 42.059 0.025 0.000 1.120 124 L HN 0.404 nan 8.230 nan 0.000 0.474 125 V N 3.255 123.190 119.914 0.035 0.000 2.349 125 V HA 0.177 4.303 4.120 0.010 0.000 0.284 125 V C 0.127 176.237 176.094 0.027 0.000 1.014 125 V CA -0.628 61.690 62.300 0.030 0.000 0.826 125 V CB 1.369 33.214 31.823 0.036 0.000 1.009 125 V HN 0.729 nan 8.190 nan 0.000 0.431 126 E N 4.047 124.253 120.200 0.010 0.000 2.316 126 E HA 0.493 4.849 4.350 0.010 0.000 0.275 126 E C -0.556 176.030 176.600 -0.024 0.000 1.029 126 E CA -0.308 56.086 56.400 -0.009 0.000 0.871 126 E CB 1.428 31.119 29.700 -0.015 0.000 1.022 126 E HN 0.638 nan 8.360 nan 0.000 0.418 127 V N 1.294 121.172 119.914 -0.060 0.000 3.001 127 V HA 0.388 4.514 4.120 0.010 0.000 0.314 127 V C 0.695 176.707 176.094 -0.137 0.000 1.099 127 V CA -0.021 62.230 62.300 -0.082 0.000 0.989 127 V CB 1.564 33.347 31.823 -0.067 0.000 1.040 127 V HN 0.752 nan 8.190 nan 0.000 0.434 128 S N 0.631 116.263 115.700 -0.114 0.000 2.470 128 S HA 0.217 4.693 4.470 0.010 0.000 0.225 128 S C 0.838 175.333 174.600 -0.175 0.000 1.006 128 S CA 0.544 58.671 58.200 -0.121 0.000 0.934 128 S CB -0.373 62.783 63.200 -0.074 0.000 0.778 128 S HN 2.031 nan 8.310 nan 0.000 0.517 129 S N -0.937 114.644 115.700 -0.198 0.000 2.565 129 S HA 0.622 5.099 4.470 0.010 0.000 0.269 129 S C -0.232 174.227 174.600 -0.235 0.000 1.153 129 S CA -0.818 57.232 58.200 -0.251 0.000 0.835 129 S CB 0.035 63.173 63.200 -0.103 0.000 1.122 129 S HN -0.030 nan 8.310 nan 0.000 0.462 130 F N 1.647 121.597 119.950 -0.000 0.000 2.365 130 F HA 0.063 4.596 4.527 0.010 0.000 0.300 130 F C 1.728 177.529 175.800 0.000 0.000 1.090 130 F CA 0.968 58.968 58.000 -0.000 0.000 1.408 130 F CB -0.853 38.147 39.000 -0.000 0.000 1.060 130 F HN 0.605 nan 8.300 nan 0.000 0.534 131 D N 0.710 121.195 120.400 0.141 0.000 2.106 131 D HA -0.216 4.431 4.640 0.010 0.000 0.191 131 D C 2.403 178.740 176.300 0.061 0.000 0.997 131 D CA 1.932 55.982 54.000 0.082 0.000 0.834 131 D CB -0.981 39.848 40.800 0.048 0.000 0.956 131 D HN 0.383 nan 8.370 nan 0.000 0.448 132 E N 1.494 121.715 120.200 0.035 0.000 2.065 132 E HA -0.100 4.256 4.350 0.010 0.000 0.201 132 E C 1.427 178.049 176.600 0.036 0.000 1.016 132 E CA 1.598 58.009 56.400 0.019 0.000 0.818 132 E CB -1.121 28.574 29.700 -0.008 0.000 0.749 132 E HN 0.506 nan 8.360 nan 0.000 0.453 140 R N 0.000 nan 120.500 nan 0.000 2.786 140 R HA 0.000 4.346 4.340 0.010 0.000 0.208 140 R CA 0.000 nan 56.100 nan 0.000 0.921 140 R CB 0.000 nan 30.300 nan 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535