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 2ns9_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLHAGVWGLK VRYEGSFEVS KTPEEVFEFL TDPKRFSRAF PGFKSVEVED DATA SEQUENCE GSFTIELRLS LGPLRGDARV RASFEDLEKP SKATVKGSGR GAGSTLDFTL DATA SEQUENCE RFAVEPSGGG SRVSWVFEGN VGGLAASMGG RVLDSLARRM INDVISGVKR DATA SEQUENCE EL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.039 176.300 -0.435 0.000 0.893 2 R CA 0.000 55.833 56.100 -0.446 0.000 0.921 2 R CB 0.000 29.933 30.300 -0.611 0.000 0.687 3 L N 4.156 125.204 121.223 -0.292 0.000 2.423 3 L HA 0.551 4.891 4.340 0.001 0.000 0.249 3 L C -0.525 176.278 176.870 -0.112 0.000 1.276 3 L CA -0.600 54.148 54.840 -0.154 0.000 1.199 3 L CB -1.385 40.643 42.059 -0.051 0.000 1.407 3 L HN 0.896 nan 8.230 nan 0.000 0.410 4 H N 1.272 120.349 119.070 0.011 0.000 3.064 4 H HA 0.931 5.487 4.556 0.000 0.000 0.352 4 H C -1.305 174.034 175.328 0.017 0.000 1.260 4 H CA -0.608 55.446 56.048 0.011 0.000 1.160 4 H CB 0.917 30.686 29.762 0.011 0.000 1.879 4 H HN 0.360 nan 8.280 nan 0.000 0.544 5 A N 0.860 123.781 122.820 0.168 0.000 2.587 5 A HA 0.914 5.234 4.320 0.001 0.000 0.293 5 A C -0.644 176.991 177.584 0.086 0.000 1.087 5 A CA -0.401 51.705 52.037 0.116 0.000 0.692 5 A CB 1.735 20.773 19.000 0.063 0.000 1.291 5 A HN 1.392 nan 8.150 nan 0.000 0.407 6 G N -0.913 107.936 108.800 0.082 0.000 2.690 6 G HA2 0.784 4.745 3.960 0.001 0.000 0.293 6 G HA3 0.784 4.745 3.960 0.001 0.000 0.293 6 G C -1.062 173.866 174.900 0.046 0.000 1.399 6 G CA 0.087 45.201 45.100 0.023 0.000 0.890 6 G HN 2.011 nan 8.290 nan 0.000 0.485 7 V N -2.952 116.928 119.914 -0.057 0.000 2.925 7 V HA 0.888 5.008 4.120 0.001 0.000 0.311 7 V C -1.567 174.447 176.094 -0.134 0.000 1.104 7 V CA -1.411 60.899 62.300 0.018 0.000 0.954 7 V CB 1.820 33.657 31.823 0.024 0.000 1.022 7 V HN 0.732 nan 8.190 nan 0.000 0.427 8 W N 0.998 122.311 121.300 0.022 0.000 2.666 8 W HA 0.872 5.532 4.660 0.000 0.000 0.334 8 W C 0.377 176.912 176.519 0.026 0.000 1.051 8 W CA -0.290 57.068 57.345 0.022 0.000 1.224 8 W CB 2.539 32.012 29.460 0.021 0.000 1.405 8 W HN 1.066 nan 8.180 nan 0.000 0.513 9 G N 2.423 111.357 108.800 0.222 0.000 2.571 9 G HA2 0.670 4.630 3.960 0.001 0.000 0.304 9 G HA3 0.670 4.630 3.960 0.001 0.000 0.304 9 G C -2.190 172.812 174.900 0.169 0.000 1.314 9 G CA -0.948 44.247 45.100 0.158 0.000 0.975 9 G HN 0.501 nan 8.290 nan 0.000 0.485 10 L N 1.283 122.592 121.223 0.145 0.000 2.287 10 L HA 0.511 4.852 4.340 0.001 0.000 0.287 10 L C -0.380 176.557 176.870 0.113 0.000 1.022 10 L CA -0.785 54.134 54.840 0.132 0.000 0.814 10 L CB 1.286 43.422 42.059 0.128 0.000 1.217 10 L HN 0.454 nan 8.230 nan 0.000 0.420 11 K N 4.617 125.070 120.400 0.088 0.000 2.248 11 K HA 0.559 4.879 4.320 0.001 0.000 0.281 11 K C -1.045 175.587 176.600 0.053 0.000 1.054 11 K CA -0.533 55.792 56.287 0.064 0.000 0.903 11 K CB 1.851 34.373 32.500 0.037 0.000 1.077 11 K HN 0.318 nan 8.250 nan 0.000 0.474 12 V N 2.099 122.053 119.914 0.066 0.000 2.823 12 V HA 0.548 4.668 4.120 0.001 0.000 0.312 12 V C -0.534 175.555 176.094 -0.009 0.000 1.072 12 V CA -1.139 61.174 62.300 0.021 0.000 0.937 12 V CB 1.914 33.827 31.823 0.150 0.000 1.013 12 V HN 0.767 nan 8.190 nan 0.000 0.430 13 R N 1.792 122.182 120.500 -0.183 0.000 2.538 13 R HA 0.613 4.954 4.340 0.001 0.000 0.292 13 R C -2.236 173.889 176.300 -0.292 0.000 1.008 13 R CA -0.481 55.565 56.100 -0.089 0.000 0.896 13 R CB 1.749 32.019 30.300 -0.050 0.000 1.187 13 R HN 0.782 nan 8.270 nan 0.000 0.440 14 Y N 1.455 121.951 120.300 0.326 0.000 2.485 14 Y HA 0.429 4.979 4.550 0.001 0.000 0.345 14 Y C -0.141 175.827 175.900 0.112 0.000 0.998 14 Y CA -0.677 57.587 58.100 0.274 0.000 1.059 14 Y CB 2.601 41.336 38.460 0.458 0.000 1.234 14 Y HN 0.459 nan 8.280 nan 0.000 0.461 15 E N 0.586 120.761 120.200 -0.042 0.000 2.340 15 E HA 0.759 5.109 4.350 0.001 0.000 0.273 15 E C -0.803 175.278 176.600 -0.864 0.000 0.891 15 E CA -0.991 55.086 56.400 -0.538 0.000 0.757 15 E CB 2.885 32.427 29.700 -0.263 0.000 1.231 15 E HN 0.819 nan 8.360 nan 0.000 0.439 16 G N 0.264 108.176 108.800 -1.481 0.000 2.550 16 G HA2 0.572 4.532 3.960 0.001 0.000 0.293 16 G HA3 0.572 4.532 3.960 0.001 0.000 0.293 16 G C -1.396 173.116 174.900 -0.647 0.000 1.402 16 G CA -0.466 44.097 45.100 -0.895 0.000 0.784 16 G HN 0.511 nan 8.290 nan 0.000 0.482 17 S N -1.257 114.429 115.700 -0.025 0.000 2.556 17 S HA 0.890 5.360 4.470 0.001 0.000 0.271 17 S C -1.018 173.815 174.600 0.387 0.000 1.135 17 S CA -0.814 57.471 58.200 0.141 0.000 0.858 17 S CB 1.710 64.911 63.200 0.003 0.000 1.114 17 S HN 1.903 nan 8.310 nan 0.000 0.468 18 F N -1.019 119.034 119.950 0.171 0.000 2.662 18 F HA 0.831 5.358 4.527 0.000 0.000 0.312 18 F C -0.848 174.993 175.800 0.069 0.000 1.113 18 F CA -1.091 56.972 58.000 0.104 0.000 0.951 18 F CB 1.049 40.105 39.000 0.094 0.000 1.344 18 F HN 0.595 nan 8.300 nan 0.000 0.462 19 E N 1.103 121.386 120.200 0.138 0.000 2.212 19 E HA 0.722 5.072 4.350 0.001 0.000 0.270 19 E C -1.411 175.236 176.600 0.078 0.000 0.956 19 E CA -1.259 55.155 56.400 0.023 0.000 0.825 19 E CB 2.897 32.619 29.700 0.037 0.000 1.167 19 E HN 0.486 nan 8.360 nan 0.000 0.400 20 V N 1.375 121.292 119.914 0.005 0.000 2.841 20 V HA 0.068 4.189 4.120 0.001 0.000 0.310 20 V C 0.572 176.663 176.094 -0.005 0.000 1.090 20 V CA -0.694 61.616 62.300 0.017 0.000 0.930 20 V CB 2.011 33.835 31.823 0.000 0.000 1.014 20 V HN 0.861 nan 8.190 nan 0.000 0.425 21 S N 2.201 117.896 115.700 -0.008 0.000 2.881 21 S HA 0.181 4.651 4.470 0.001 0.000 0.228 21 S C 0.361 174.953 174.600 -0.014 0.000 0.965 21 S CA 0.002 58.195 58.200 -0.011 0.000 0.998 21 S CB -0.530 62.662 63.200 -0.013 0.000 0.795 21 S HN 0.670 nan 8.310 nan 0.000 0.518 22 K N 1.085 121.476 120.400 -0.015 0.000 2.352 22 K HA 0.405 4.725 4.320 0.001 0.000 0.240 22 K C -0.039 176.565 176.600 0.006 0.000 1.017 22 K CA -0.657 55.626 56.287 -0.007 0.000 0.851 22 K CB 1.093 33.583 32.500 -0.017 0.000 1.261 22 K HN 0.322 nan 8.250 nan 0.000 0.451 23 T N -1.682 112.882 114.554 0.017 0.000 2.898 23 T HA 0.115 4.465 4.350 0.001 0.000 0.301 23 T C -1.946 172.781 174.700 0.046 0.000 1.049 23 T CA -1.341 60.774 62.100 0.025 0.000 1.095 23 T CB 0.717 69.601 68.868 0.026 0.000 0.976 23 T HN 0.160 nan 8.240 nan 0.000 0.539 24 P HA -0.165 nan 4.420 nan 0.000 0.216 24 P C 1.529 178.905 177.300 0.126 0.000 1.150 24 P CA 1.531 64.676 63.100 0.076 0.000 0.843 24 P CB -0.032 31.691 31.700 0.038 0.000 0.787 25 E N 0.213 120.465 120.200 0.087 0.000 2.110 25 E HA -0.242 4.108 4.350 0.001 0.000 0.193 25 E C 2.069 178.772 176.600 0.170 0.000 0.988 25 E CA 1.142 57.611 56.400 0.116 0.000 0.804 25 E CB -0.785 28.951 29.700 0.060 0.000 0.745 25 E HN 0.263 nan 8.360 nan 0.000 0.458 26 E N 0.751 121.027 120.200 0.126 0.000 2.046 26 E HA -0.141 4.209 4.350 0.001 0.000 0.190 26 E C 2.154 178.851 176.600 0.162 0.000 0.982 26 E CA 1.337 57.809 56.400 0.120 0.000 0.800 26 E CB 0.149 29.889 29.700 0.067 0.000 0.756 26 E HN 0.219 nan 8.360 nan 0.000 0.449 27 V N 0.801 120.805 119.914 0.151 0.000 2.343 27 V HA -0.219 3.901 4.120 0.001 0.000 0.247 27 V C 2.115 178.371 176.094 0.270 0.000 1.051 27 V CA 1.858 64.258 62.300 0.166 0.000 1.036 27 V CB -0.643 31.240 31.823 0.101 0.000 0.654 27 V HN 0.341 nan 8.190 nan 0.000 0.451 28 F N 0.978 121.019 119.950 0.151 0.000 2.134 28 F HA -0.176 4.352 4.527 0.001 0.000 0.299 28 F C 2.495 178.401 175.800 0.178 0.000 1.097 28 F CA 2.210 60.326 58.000 0.194 0.000 1.264 28 F CB -0.125 38.967 39.000 0.153 0.000 1.001 28 F HN 0.202 nan 8.300 nan 0.000 0.479 29 E N -0.481 119.883 120.200 0.273 0.000 2.051 29 E HA -0.290 4.061 4.350 0.001 0.000 0.192 29 E C 2.286 178.941 176.600 0.090 0.000 0.991 29 E CA 1.513 58.001 56.400 0.146 0.000 0.799 29 E CB -0.528 29.269 29.700 0.161 0.000 0.748 29 E HN 0.466 nan 8.360 nan 0.000 0.449 30 F N 1.268 121.235 119.950 0.028 0.000 2.069 30 F HA -0.192 4.335 4.527 0.001 0.000 0.298 30 F C 1.912 177.770 175.800 0.097 0.000 1.113 30 F CA 1.525 59.547 58.000 0.037 0.000 1.214 30 F CB -0.166 38.852 39.000 0.031 0.000 0.978 30 F HN 0.006 nan 8.300 nan 0.000 0.474 31 L N -0.065 121.226 121.223 0.114 0.000 2.465 31 L HA -0.085 4.255 4.340 0.001 0.000 0.224 31 L C 1.763 178.670 176.870 0.061 0.000 1.145 31 L CA 1.362 56.163 54.840 -0.064 0.000 0.834 31 L CB -0.824 41.051 42.059 -0.307 0.000 0.944 31 L HN 0.384 nan 8.230 nan 0.000 0.451 32 T N -5.914 108.599 114.554 -0.069 0.000 3.092 32 T HA 0.072 4.422 4.350 0.001 0.000 0.258 32 T C 0.315 174.899 174.700 -0.193 0.000 1.031 32 T CA -0.403 61.512 62.100 -0.308 0.000 0.925 32 T CB 0.082 68.513 68.868 -0.728 0.000 1.036 32 T HN -0.056 nan 8.240 nan 0.000 0.544 33 D N 1.994 122.343 120.400 -0.086 0.000 2.464 33 D HA 0.364 5.004 4.640 0.001 0.000 0.243 33 D C -2.039 173.811 176.300 -0.751 0.000 1.104 33 D CA -2.540 51.285 54.000 -0.291 0.000 0.883 33 D CB 2.109 42.762 40.800 -0.245 0.000 1.050 33 D HN -0.065 nan 8.370 nan 0.000 0.524 34 P HA -0.133 nan 4.420 nan 0.000 0.218 34 P C 0.949 177.586 177.300 -1.105 0.000 1.146 34 P CA 1.136 63.156 63.100 -1.801 0.000 0.813 34 P CB 0.329 31.354 31.700 -1.126 0.000 0.778 35 K N -0.674 119.355 120.400 -0.617 0.000 2.209 35 K HA -0.080 4.241 4.320 0.001 0.000 0.204 35 K C 2.109 178.452 176.600 -0.427 0.000 1.048 35 K CA 1.060 57.113 56.287 -0.390 0.000 0.940 35 K CB -0.147 32.227 32.500 -0.211 0.000 0.729 35 K HN 0.204 nan 8.250 nan 0.000 0.451 36 R N 0.048 120.223 120.500 -0.541 0.000 2.074 36 R HA 0.014 4.354 4.340 0.001 0.000 0.218 36 R C 2.268 178.180 176.300 -0.647 0.000 1.137 36 R CA 0.950 56.767 56.100 -0.471 0.000 0.998 36 R CB -0.245 29.810 30.300 -0.409 0.000 0.895 36 R HN 0.233 nan 8.270 nan 0.000 0.442 37 F N 0.481 119.921 119.950 -0.850 0.000 2.407 37 F HA 0.176 4.703 4.527 0.001 0.000 0.299 37 F C 1.745 177.384 175.800 -0.269 0.000 1.097 37 F CA 0.312 57.852 58.000 -0.767 0.000 1.422 37 F CB -0.686 37.885 39.000 -0.716 0.000 1.067 37 F HN -0.229 nan 8.300 nan 0.000 0.539 38 S N 0.862 116.340 115.700 -0.371 0.000 2.419 38 S HA -0.105 4.365 4.470 0.001 0.000 0.233 38 S C 1.886 176.216 174.600 -0.450 0.000 1.016 38 S CA 0.893 58.984 58.200 -0.181 0.000 0.974 38 S CB -0.400 62.542 63.200 -0.430 0.000 0.786 38 S HN 0.460 nan 8.310 nan 0.000 0.492 39 R N 1.186 121.285 120.500 -0.668 0.000 2.241 39 R HA 0.045 4.385 4.340 0.001 0.000 0.224 39 R C 2.217 178.451 176.300 -0.109 0.000 1.101 39 R CA 0.920 56.717 56.100 -0.506 0.000 0.995 39 R CB -0.351 29.767 30.300 -0.303 0.000 0.870 39 R HN 0.384 nan 8.270 nan 0.000 0.463 40 A N 0.812 123.617 122.820 -0.026 0.000 2.066 40 A HA -0.012 4.308 4.320 0.001 0.000 0.218 40 A C 0.420 177.896 177.584 -0.180 0.000 1.157 40 A CA 0.407 52.396 52.037 -0.080 0.000 0.670 40 A CB -0.105 18.831 19.000 -0.105 0.000 0.804 40 A HN 0.081 nan 8.150 nan 0.000 0.453 41 F N 1.005 120.935 119.950 -0.033 0.000 2.467 41 F HA 0.340 4.867 4.527 0.000 0.000 0.362 41 F C -2.030 173.798 175.800 0.047 0.000 1.090 41 F CA -2.390 55.614 58.000 0.006 0.000 1.202 41 F CB 0.541 39.579 39.000 0.064 0.000 1.113 41 F HN 0.010 nan 8.300 nan 0.000 0.541 42 P HA 0.195 nan 4.420 nan 0.000 0.271 42 P C 0.663 178.062 177.300 0.166 0.000 1.216 42 P CA 0.309 63.477 63.100 0.112 0.000 0.776 42 P CB 0.887 32.609 31.700 0.038 0.000 0.881 43 G N 1.655 110.539 108.800 0.140 0.000 2.179 43 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 43 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 43 G C 0.061 175.041 174.900 0.134 0.000 0.977 43 G CA -0.288 44.877 45.100 0.108 0.000 0.641 43 G HN 0.577 nan 8.290 nan 0.000 0.533 44 F N 1.387 121.378 119.950 0.069 0.000 2.623 44 F HA 0.416 4.944 4.527 0.000 0.000 0.386 44 F C 1.183 176.995 175.800 0.020 0.000 1.068 44 F CA 0.698 58.729 58.000 0.052 0.000 1.265 44 F CB 0.707 39.759 39.000 0.087 0.000 1.026 44 F HN -0.046 nan 8.300 nan 0.000 0.568 45 K N 3.006 122.924 120.400 -0.802 0.000 2.424 45 K HA 0.173 4.493 4.320 0.001 0.000 0.200 45 K C -0.246 175.798 176.600 -0.928 0.000 1.279 45 K CA 0.875 56.738 56.287 -0.707 0.000 0.918 45 K CB 0.168 32.477 32.500 -0.317 0.000 1.287 45 K HN 0.633 nan 8.250 nan 0.000 0.502 46 S N -0.513 114.663 115.700 -0.874 0.000 2.547 46 S HA 0.590 5.060 4.470 0.001 0.000 0.270 46 S C -1.313 173.272 174.600 -0.025 0.000 1.150 46 S CA -0.800 57.137 58.200 -0.437 0.000 0.850 46 S CB 2.147 65.228 63.200 -0.198 0.000 1.118 46 S HN -0.125 nan 8.310 nan 0.000 0.461 47 V N 1.166 121.185 119.914 0.175 0.000 2.760 47 V HA 0.711 4.832 4.120 0.001 0.000 0.309 47 V C -1.757 174.403 176.094 0.110 0.000 1.077 47 V CA -0.370 62.049 62.300 0.199 0.000 0.910 47 V CB 1.957 33.909 31.823 0.215 0.000 1.008 47 V HN 1.080 nan 8.190 nan 0.000 0.424 48 E N 4.625 124.891 120.200 0.109 0.000 2.234 48 E HA 0.681 5.031 4.350 0.001 0.000 0.266 48 E C -1.513 175.161 176.600 0.123 0.000 0.877 48 E CA -0.668 55.782 56.400 0.084 0.000 0.758 48 E CB 2.603 32.339 29.700 0.060 0.000 1.170 48 E HN 0.523 nan 8.360 nan 0.000 0.415 49 V N 2.143 122.113 119.914 0.093 0.000 2.555 49 V HA 0.563 4.684 4.120 0.001 0.000 0.302 49 V C -0.328 175.824 176.094 0.098 0.000 1.038 49 V CA -0.661 61.714 62.300 0.125 0.000 0.887 49 V CB 1.676 33.539 31.823 0.067 0.000 0.991 49 V HN 0.760 nan 8.190 nan 0.000 0.434 50 E N 2.411 122.684 120.200 0.122 0.000 2.381 50 E HA 0.280 4.630 4.350 0.001 0.000 0.286 50 E C -1.554 175.107 176.600 0.103 0.000 0.960 50 E CA -0.706 55.748 56.400 0.089 0.000 0.793 50 E CB 1.915 31.653 29.700 0.063 0.000 1.225 50 E HN 0.953 nan 8.360 nan 0.000 0.420 51 D N 3.040 123.492 120.400 0.086 0.000 2.382 51 D HA 0.320 4.960 4.640 0.001 0.000 0.259 51 D C 1.022 177.404 176.300 0.137 0.000 1.224 51 D CA 1.059 55.115 54.000 0.094 0.000 0.894 51 D CB 0.726 41.563 40.800 0.062 0.000 1.127 51 D HN 0.769 nan 8.370 nan 0.000 0.487 52 G N 2.360 111.277 108.800 0.196 0.000 2.234 52 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 52 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 52 G C 0.391 175.568 174.900 0.462 0.000 0.987 52 G CA 0.312 45.603 45.100 0.317 0.000 0.625 52 G HN 0.992 nan 8.290 nan 0.000 0.532 53 S N 0.033 115.934 115.700 0.334 0.000 2.501 53 S HA 0.897 5.367 4.470 0.001 0.000 0.301 53 S C -0.482 174.304 174.600 0.311 0.000 1.096 53 S CA 0.057 58.395 58.200 0.231 0.000 1.063 53 S CB 1.034 64.278 63.200 0.074 0.000 1.042 53 S HN 1.566 nan 8.310 nan 0.000 0.494 54 F N -0.081 119.921 119.950 0.087 0.000 2.665 54 F HA 0.660 5.188 4.527 0.001 0.000 0.308 54 F C -0.993 174.842 175.800 0.058 0.000 1.112 54 F CA -0.805 57.240 58.000 0.074 0.000 0.972 54 F CB 1.232 40.292 39.000 0.099 0.000 1.295 54 F HN 0.341 nan 8.300 nan 0.000 0.440 55 T N 3.779 118.434 114.554 0.168 0.000 2.809 55 T HA 0.679 5.029 4.350 0.001 0.000 0.284 55 T C -0.634 174.155 174.700 0.147 0.000 0.992 55 T CA -0.380 61.766 62.100 0.077 0.000 0.957 55 T CB 1.244 70.133 68.868 0.035 0.000 0.942 55 T HN 0.579 nan 8.240 nan 0.000 0.439 56 I N 2.726 123.373 120.570 0.129 0.000 2.441 56 I HA 0.406 4.576 4.170 0.001 0.000 0.295 56 I C 0.166 176.294 176.117 0.019 0.000 0.994 56 I CA -0.784 60.581 61.300 0.109 0.000 1.144 56 I CB 1.844 39.899 38.000 0.092 0.000 1.314 56 I HN 0.494 nan 8.210 nan 0.000 0.445 57 E N 6.585 126.775 120.200 -0.017 0.000 2.171 57 E HA 0.644 4.995 4.350 0.001 0.000 0.271 57 E C -1.515 175.033 176.600 -0.086 0.000 0.916 57 E CA -0.858 55.507 56.400 -0.060 0.000 0.774 57 E CB 2.294 31.949 29.700 -0.075 0.000 1.128 57 E HN 0.231 nan 8.360 nan 0.000 0.403 58 L N -0.052 121.138 121.223 -0.055 0.000 2.415 58 L HA 0.594 4.934 4.340 0.001 0.000 0.256 58 L C -0.551 176.306 176.870 -0.022 0.000 1.010 58 L CA -1.200 53.622 54.840 -0.030 0.000 0.826 58 L CB 0.783 42.861 42.059 0.032 0.000 1.405 58 L HN 0.352 nan 8.230 nan 0.000 0.410 59 R N 1.097 121.591 120.500 -0.009 0.000 2.204 59 R HA 0.688 5.028 4.340 0.001 0.000 0.341 59 R C -1.098 175.211 176.300 0.015 0.000 1.035 59 R CA -0.216 55.882 56.100 -0.004 0.000 0.887 59 R CB 0.139 30.433 30.300 -0.011 0.000 1.114 59 R HN 0.755 nan 8.270 nan 0.000 0.473 60 L N 3.517 124.747 121.223 0.013 0.000 2.426 60 L HA 0.239 4.579 4.340 0.001 0.000 0.271 60 L C 0.185 177.061 176.870 0.010 0.000 1.169 60 L CA -0.128 54.722 54.840 0.017 0.000 0.836 60 L CB 1.418 43.484 42.059 0.012 0.000 1.112 60 L HN 0.861 nan 8.230 nan 0.000 0.465 61 S N 2.576 118.282 115.700 0.009 0.000 2.407 61 S HA 0.292 4.762 4.470 0.001 0.000 0.166 61 S C 0.110 174.708 174.600 -0.003 0.000 1.445 61 S CA -0.648 57.553 58.200 0.003 0.000 1.260 61 S CB 0.474 63.676 63.200 0.003 0.000 1.401 61 S HN 0.623 nan 8.310 nan 0.000 0.379 62 L N 1.812 123.033 121.223 -0.004 0.000 2.255 62 L HA 0.622 4.963 4.340 0.001 0.000 0.196 62 L C 0.973 177.836 176.870 -0.012 0.000 1.202 62 L CA 1.044 55.877 54.840 -0.012 0.000 0.819 62 L CB -0.091 41.961 42.059 -0.013 0.000 1.006 62 L HN 0.880 nan 8.230 nan 0.000 0.480 63 G N -0.675 108.120 108.800 -0.007 0.000 3.069 63 G HA2 -0.105 3.856 3.960 0.001 0.000 0.686 63 G HA3 -0.105 3.856 3.960 0.001 0.000 0.686 63 G C -1.627 173.273 174.900 -0.001 0.000 1.161 63 G CA -0.413 44.687 45.100 -0.001 0.000 0.804 63 G HN 0.282 nan 8.290 nan 0.000 0.608 64 P HA -0.221 nan 4.420 nan 0.000 0.232 64 P C 0.943 178.247 177.300 0.007 0.000 1.148 64 P CA 1.336 64.439 63.100 0.005 0.000 0.889 64 P CB -0.048 31.657 31.700 0.007 0.000 0.745 65 L N -0.236 120.991 121.223 0.007 0.000 2.397 65 L HA 0.270 4.610 4.340 0.001 0.000 0.263 65 L C 0.880 177.753 176.870 0.007 0.000 1.136 65 L CA -0.207 54.639 54.840 0.010 0.000 1.019 65 L CB 0.202 42.268 42.059 0.012 0.000 1.352 65 L HN -0.134 nan 8.230 nan 0.000 0.420 66 R N 1.924 122.427 120.500 0.006 0.000 2.561 66 R HA 0.848 5.188 4.340 0.001 0.000 0.297 66 R C -0.071 176.231 176.300 0.004 0.000 0.969 66 R CA -0.652 55.450 56.100 0.004 0.000 0.879 66 R CB 2.522 32.823 30.300 0.002 0.000 1.178 66 R HN 0.651 nan 8.270 nan 0.000 0.445 67 G N 1.795 110.597 108.800 0.003 0.000 2.357 67 G HA2 -0.075 3.886 3.960 0.001 0.000 0.289 67 G HA3 -0.075 3.886 3.960 0.001 0.000 0.289 67 G C -1.714 173.185 174.900 -0.002 0.000 1.302 67 G CA -1.023 44.077 45.100 -0.000 0.000 0.936 67 G HN 0.424 nan 8.290 nan 0.000 0.513 68 D N 0.790 121.187 120.400 -0.006 0.000 2.414 68 D HA 0.574 5.214 4.640 0.001 0.000 0.242 68 D C 0.582 176.877 176.300 -0.008 0.000 1.129 68 D CA 1.397 55.390 54.000 -0.012 0.000 0.885 68 D CB 1.511 42.302 40.800 -0.016 0.000 1.198 68 D HN 1.026 nan 8.370 nan 0.000 0.437 69 A N 2.307 125.120 122.820 -0.013 0.000 2.515 69 A HA 0.716 5.036 4.320 0.001 0.000 0.298 69 A C -0.694 176.880 177.584 -0.016 0.000 1.059 69 A CA -0.823 51.209 52.037 -0.008 0.000 0.698 69 A CB 1.841 20.838 19.000 -0.006 0.000 1.289 69 A HN 0.479 nan 8.150 nan 0.000 0.404 70 R N 1.207 121.703 120.500 -0.007 0.000 2.628 70 R HA 0.705 5.046 4.340 0.001 0.000 0.288 70 R C -2.123 174.180 176.300 0.006 0.000 0.980 70 R CA -0.358 55.737 56.100 -0.008 0.000 0.891 70 R CB 2.040 32.337 30.300 -0.006 0.000 1.188 70 R HN 0.546 nan 8.270 nan 0.000 0.450 71 V N 4.431 124.349 119.914 0.005 0.000 2.656 71 V HA 0.576 4.697 4.120 0.001 0.000 0.307 71 V C -0.412 175.681 176.094 -0.001 0.000 1.051 71 V CA -0.847 61.474 62.300 0.036 0.000 0.893 71 V CB 1.993 33.845 31.823 0.048 0.000 0.999 71 V HN 0.739 nan 8.190 nan 0.000 0.426 72 R N 2.675 123.156 120.500 -0.031 0.000 2.480 72 R HA 0.875 5.215 4.340 0.001 0.000 0.306 72 R C -0.636 175.515 176.300 -0.248 0.000 0.958 72 R CA -0.398 55.618 56.100 -0.141 0.000 0.861 72 R CB 2.230 32.471 30.300 -0.098 0.000 1.171 72 R HN 0.861 nan 8.270 nan 0.000 0.445 73 A N 1.411 123.900 122.820 -0.552 0.000 2.583 73 A HA 0.805 5.125 4.320 0.001 0.000 0.289 73 A C -1.141 175.999 177.584 -0.740 0.000 1.151 73 A CA -0.650 50.996 52.037 -0.650 0.000 0.695 73 A CB 2.292 20.971 19.000 -0.535 0.000 1.290 73 A HN 0.522 nan 8.150 nan 0.000 0.419 74 S N -0.720 114.738 115.700 -0.403 0.000 2.546 74 S HA 0.648 5.118 4.470 0.001 0.000 0.274 74 S C -1.341 173.242 174.600 -0.028 0.000 1.121 74 S CA -0.331 57.807 58.200 -0.103 0.000 0.887 74 S CB 0.871 64.039 63.200 -0.052 0.000 1.094 74 S HN 0.470 nan 8.310 nan 0.000 0.474 75 F N 2.348 122.429 119.950 0.219 0.000 2.467 75 F HA 0.269 4.796 4.527 0.001 0.000 0.362 75 F C 1.758 177.606 175.800 0.079 0.000 1.090 75 F CA 0.245 58.346 58.000 0.168 0.000 1.202 75 F CB 0.751 39.858 39.000 0.178 0.000 1.113 75 F HN 0.644 nan 8.300 nan 0.000 0.541 76 E N 1.026 121.331 120.200 0.175 0.000 2.485 76 E HA 0.047 4.397 4.350 0.001 0.000 0.213 76 E C -0.521 176.131 176.600 0.086 0.000 0.923 76 E CA 0.272 56.725 56.400 0.088 0.000 1.054 76 E CB 0.670 30.376 29.700 0.011 0.000 1.077 76 E HN 0.585 nan 8.360 nan 0.000 0.509 77 D N -0.182 120.284 120.400 0.111 0.000 2.753 77 D HA 0.506 5.146 4.640 0.001 0.000 0.224 77 D C -1.678 174.693 176.300 0.118 0.000 1.213 77 D CA -0.484 53.566 54.000 0.084 0.000 0.833 77 D CB 1.704 42.530 40.800 0.044 0.000 1.607 77 D HN -0.102 nan 8.370 nan 0.000 0.463 78 L N 1.868 123.155 121.223 0.108 0.000 2.611 78 L HA 0.417 4.757 4.340 0.001 0.000 0.260 78 L C -1.457 175.484 176.870 0.119 0.000 0.924 78 L CA -0.312 54.621 54.840 0.155 0.000 0.901 78 L CB 2.065 44.213 42.059 0.148 0.000 1.369 78 L HN 0.466 nan 8.230 nan 0.000 0.415 79 E N 3.008 123.284 120.200 0.126 0.000 2.731 79 E HA 0.123 4.473 4.350 0.001 0.000 0.248 79 E C -0.266 176.193 176.600 -0.235 0.000 1.084 79 E CA -0.386 56.001 56.400 -0.022 0.000 0.776 79 E CB 1.690 31.369 29.700 -0.035 0.000 1.404 79 E HN 0.332 nan 8.360 nan 0.000 0.395 80 K N 1.650 121.931 120.400 -0.198 0.000 2.589 80 K HA -0.095 4.225 4.320 0.001 0.000 0.195 80 K C -1.103 175.063 176.600 -0.723 0.000 1.042 80 K CA 1.002 57.091 56.287 -0.331 0.000 0.940 80 K CB 0.037 32.516 32.500 -0.035 0.000 0.776 80 K HN 0.296 nan 8.250 nan 0.000 0.487 81 P HA 0.109 nan 4.420 nan 0.000 0.251 81 P C 0.571 177.344 177.300 -0.877 0.000 1.198 81 P CA 0.555 63.240 63.100 -0.692 0.000 0.847 81 P CB 0.966 32.494 31.700 -0.286 0.000 1.082 82 S N -1.302 113.955 115.700 -0.739 0.000 2.979 82 S HA 0.264 4.735 4.470 0.001 0.000 0.243 82 S C 0.729 175.407 174.600 0.131 0.000 1.036 82 S CA -0.054 58.024 58.200 -0.205 0.000 0.846 82 S CB -0.098 63.046 63.200 -0.093 0.000 0.806 82 S HN -0.089 nan 8.310 nan 0.000 0.568 83 K N 1.002 121.482 120.400 0.133 0.000 2.328 83 K HA 0.861 5.182 4.320 0.001 0.000 0.246 83 K C -1.221 175.467 176.600 0.146 0.000 0.955 83 K CA -0.619 55.760 56.287 0.153 0.000 0.817 83 K CB 2.261 34.786 32.500 0.042 0.000 1.208 83 K HN 0.452 nan 8.250 nan 0.000 0.432 84 A N 0.935 123.583 122.820 -0.287 0.000 2.606 84 A HA 0.700 5.020 4.320 0.001 0.000 0.293 84 A C -1.257 176.136 177.584 -0.318 0.000 1.082 84 A CA -0.646 51.224 52.037 -0.277 0.000 0.685 84 A CB 2.021 20.807 19.000 -0.358 0.000 1.284 84 A HN 0.506 nan 8.150 nan 0.000 0.408 85 T N 0.646 115.172 114.554 -0.045 0.000 2.861 85 T HA 0.614 4.964 4.350 0.001 0.000 0.287 85 T C -1.097 173.601 174.700 -0.003 0.000 1.003 85 T CA -0.365 61.725 62.100 -0.016 0.000 0.977 85 T CB 1.496 70.365 68.868 0.003 0.000 0.996 85 T HN 0.745 nan 8.240 nan 0.000 0.448 86 V N 3.824 123.719 119.914 -0.032 0.000 2.487 86 V HA 0.534 4.654 4.120 0.001 0.000 0.298 86 V C -0.382 175.623 176.094 -0.149 0.000 1.028 86 V CA -0.896 61.320 62.300 -0.139 0.000 0.860 86 V CB 1.855 33.618 31.823 -0.100 0.000 0.991 86 V HN 0.729 nan 8.190 nan 0.000 0.427 87 K N 2.735 122.963 120.400 -0.288 0.000 2.316 87 K HA 0.886 5.207 4.320 0.001 0.000 0.251 87 K C 0.028 176.222 176.600 -0.676 0.000 0.934 87 K CA -0.580 55.409 56.287 -0.497 0.000 0.802 87 K CB 2.651 34.969 32.500 -0.303 0.000 1.171 87 K HN 0.935 nan 8.250 nan 0.000 0.426 88 G N 0.092 108.225 108.800 -1.112 0.000 2.490 88 G HA2 0.473 4.434 3.960 0.001 0.000 0.308 88 G HA3 0.473 4.434 3.960 0.001 0.000 0.308 88 G C -1.584 172.993 174.900 -0.538 0.000 1.286 88 G CA -0.610 44.034 45.100 -0.761 0.000 0.825 88 G HN 0.581 nan 8.290 nan 0.000 0.479 89 S N -1.743 113.910 115.700 -0.079 0.000 2.550 89 S HA 0.896 5.366 4.470 0.001 0.000 0.270 89 S C -0.344 174.355 174.600 0.165 0.000 1.145 89 S CA 0.063 58.318 58.200 0.090 0.000 0.852 89 S CB 1.774 64.971 63.200 -0.004 0.000 1.119 89 S HN 2.187 nan 8.310 nan 0.000 0.465 90 G N 0.583 109.484 108.800 0.170 0.000 2.672 90 G HA2 0.782 4.742 3.960 0.001 0.000 0.292 90 G HA3 0.782 4.742 3.960 0.001 0.000 0.292 90 G C -1.626 173.320 174.900 0.078 0.000 1.375 90 G CA -1.008 44.160 45.100 0.115 0.000 0.890 90 G HN 0.777 nan 8.290 nan 0.000 0.476 91 R N -0.795 119.734 120.500 0.048 0.000 2.626 91 R HA 0.610 4.950 4.340 0.001 0.000 0.274 91 R C -0.014 176.301 176.300 0.026 0.000 1.031 91 R CA -0.621 55.502 56.100 0.038 0.000 0.898 91 R CB 2.467 32.784 30.300 0.028 0.000 1.222 91 R HN 0.813 nan 8.270 nan 0.000 0.455 92 G N -0.180 108.635 108.800 0.026 0.000 2.990 92 G HA2 0.499 4.460 3.960 0.001 0.000 0.208 92 G HA3 0.499 4.460 3.960 0.001 0.000 0.208 92 G C 0.206 175.116 174.900 0.017 0.000 1.334 92 G CA 0.006 45.117 45.100 0.017 0.000 1.024 92 G HN 0.542 nan 8.290 nan 0.000 0.574 93 A N -1.605 121.224 122.820 0.014 0.000 2.169 93 A HA 0.427 4.747 4.320 0.001 0.000 0.212 93 A C 1.747 179.341 177.584 0.017 0.000 1.153 93 A CA 1.775 53.820 52.037 0.013 0.000 0.756 93 A CB -0.124 18.881 19.000 0.009 0.000 0.813 93 A HN 1.330 nan 8.150 nan 0.000 0.471 94 G N -2.170 106.643 108.800 0.022 0.000 3.102 94 G HA2 0.411 4.371 3.960 0.001 0.000 0.204 94 G HA3 0.411 4.371 3.960 0.001 0.000 0.204 94 G C 0.055 174.977 174.900 0.036 0.000 1.155 94 G CA 0.658 45.774 45.100 0.027 0.000 0.931 94 G HN 0.290 nan 8.290 nan 0.000 0.691 95 S N -0.016 115.708 115.700 0.039 0.000 2.599 95 S HA 0.769 5.239 4.470 0.001 0.000 0.287 95 S C -0.436 174.198 174.600 0.055 0.000 1.105 95 S CA -0.426 57.805 58.200 0.051 0.000 0.899 95 S CB 2.094 65.326 63.200 0.054 0.000 1.100 95 S HN 0.514 nan 8.310 nan 0.000 0.482 96 T N -0.578 114.017 114.554 0.068 0.000 2.916 96 T HA 0.825 5.175 4.350 0.001 0.000 0.292 96 T C -1.237 173.527 174.700 0.107 0.000 1.055 96 T CA -0.797 61.349 62.100 0.077 0.000 1.009 96 T CB 1.417 70.324 68.868 0.064 0.000 1.118 96 T HN 0.422 nan 8.240 nan 0.000 0.497 97 L N 1.228 122.530 121.223 0.132 0.000 2.464 97 L HA 0.769 5.109 4.340 0.001 0.000 0.266 97 L C -1.898 175.103 176.870 0.217 0.000 0.965 97 L CA -0.285 54.674 54.840 0.198 0.000 0.833 97 L CB 2.249 44.453 42.059 0.242 0.000 1.296 97 L HN 0.938 nan 8.230 nan 0.000 0.405 98 D N 3.438 123.951 120.400 0.189 0.000 2.505 98 D HA 0.677 5.318 4.640 0.001 0.000 0.249 98 D C -1.357 175.023 176.300 0.134 0.000 1.082 98 D CA 0.003 54.068 54.000 0.109 0.000 0.839 98 D CB 1.188 41.998 40.800 0.017 0.000 1.317 98 D HN 0.356 nan 8.370 nan 0.000 0.497 99 F N -0.079 119.829 119.950 -0.070 0.000 2.645 99 F HA 0.756 5.283 4.527 0.000 0.000 0.310 99 F C -1.374 174.321 175.800 -0.174 0.000 1.102 99 F CA -0.780 57.100 58.000 -0.200 0.000 0.952 99 F CB 1.668 40.552 39.000 -0.194 0.000 1.326 99 F HN 0.086 nan 8.300 nan 0.000 0.456 100 T N 3.232 117.689 114.554 -0.162 0.000 2.848 100 T HA 0.624 4.974 4.350 0.001 0.000 0.285 100 T C -1.702 173.068 174.700 0.117 0.000 0.995 100 T CA -0.431 61.613 62.100 -0.094 0.000 0.970 100 T CB 1.592 70.401 68.868 -0.097 0.000 0.976 100 T HN 0.824 nan 8.240 nan 0.000 0.441 101 L N 3.695 125.091 121.223 0.288 0.000 2.362 101 L HA 0.715 5.055 4.340 0.001 0.000 0.275 101 L C -0.760 176.287 176.870 0.295 0.000 0.998 101 L CA -0.396 54.684 54.840 0.400 0.000 0.820 101 L CB 1.152 43.545 42.059 0.557 0.000 1.270 101 L HN 0.530 nan 8.230 nan 0.000 0.415 102 R N 5.102 125.788 120.500 0.311 0.000 2.599 102 R HA 0.715 5.055 4.340 0.001 0.000 0.295 102 R C -1.503 175.012 176.300 0.358 0.000 0.963 102 R CA -0.552 55.667 56.100 0.199 0.000 0.883 102 R CB 1.830 32.209 30.300 0.131 0.000 1.171 102 R HN 0.666 nan 8.270 nan 0.000 0.450 103 F N -0.666 119.431 119.950 0.246 0.000 2.599 103 F HA 0.876 5.404 4.527 0.000 0.000 0.311 103 F C -1.229 174.704 175.800 0.222 0.000 1.076 103 F CA -1.338 56.820 58.000 0.264 0.000 0.937 103 F CB 1.765 40.935 39.000 0.283 0.000 1.282 103 F HN 0.496 nan 8.300 nan 0.000 0.460 104 A N 1.834 124.914 122.820 0.432 0.000 2.343 104 A HA 0.752 5.072 4.320 0.001 0.000 0.316 104 A C -1.619 176.166 177.584 0.336 0.000 1.104 104 A CA -0.876 51.340 52.037 0.298 0.000 0.768 104 A CB 1.551 20.648 19.000 0.162 0.000 1.213 104 A HN 0.779 nan 8.150 nan 0.000 0.456 105 V N 4.073 124.193 119.914 0.343 0.000 2.311 105 V HA 0.343 4.463 4.120 0.001 0.000 0.275 105 V C -0.334 175.833 176.094 0.122 0.000 1.022 105 V CA -0.433 62.011 62.300 0.239 0.000 0.830 105 V CB 0.802 32.846 31.823 0.369 0.000 1.012 105 V HN 0.918 nan 8.190 nan 0.000 0.452 106 E N 6.506 126.742 120.200 0.060 0.000 2.235 106 E HA 0.493 4.843 4.350 0.001 0.000 0.265 106 E C -2.730 173.877 176.600 0.012 0.000 0.940 106 E CA -2.319 54.098 56.400 0.028 0.000 0.819 106 E CB 1.896 31.607 29.700 0.019 0.000 1.206 106 E HN 0.316 nan 8.360 nan 0.000 0.409 107 P HA 0.090 nan 4.420 nan 0.000 0.271 107 P C -0.628 176.671 177.300 -0.003 0.000 1.216 107 P CA -0.114 62.986 63.100 0.001 0.000 0.776 107 P CB 0.700 32.400 31.700 -0.001 0.000 0.881 108 S N 0.704 116.401 115.700 -0.005 0.000 2.584 108 S HA 0.505 4.976 4.470 0.001 0.000 0.280 108 S C 0.126 174.725 174.600 -0.003 0.000 1.162 108 S CA 0.198 58.395 58.200 -0.005 0.000 0.951 108 S CB 1.214 64.410 63.200 -0.008 0.000 1.108 108 S HN 0.853 nan 8.310 nan 0.000 0.464 109 G N 1.716 110.515 108.800 -0.002 0.000 2.272 109 G HA2 0.062 4.023 3.960 0.001 0.000 0.280 109 G HA3 0.062 4.023 3.960 0.001 0.000 0.280 109 G C 1.330 176.230 174.900 -0.001 0.000 1.067 109 G CA 1.119 46.219 45.100 -0.000 0.000 0.902 109 G HN 2.066 nan 8.290 nan 0.000 0.500 110 G N -1.360 107.439 108.800 -0.001 0.000 3.078 110 G HA2 -0.026 3.934 3.960 0.001 0.000 0.227 110 G HA3 -0.026 3.934 3.960 0.001 0.000 0.227 110 G C 1.966 176.866 174.900 0.000 0.000 1.306 110 G CA 1.335 46.434 45.100 -0.000 0.000 0.841 110 G HN 2.189 nan 8.290 nan 0.000 0.530 111 G N -0.060 108.740 108.800 -0.001 0.000 2.481 111 G HA2 0.516 4.477 3.960 0.001 0.000 0.251 111 G HA3 0.516 4.477 3.960 0.001 0.000 0.251 111 G C 0.298 175.195 174.900 -0.004 0.000 1.492 111 G CA 1.066 46.165 45.100 -0.002 0.000 1.060 111 G HN 1.339 nan 8.290 nan 0.000 0.553 112 S N -1.565 114.129 115.700 -0.010 0.000 2.600 112 S HA 0.642 5.113 4.470 0.001 0.000 0.300 112 S C -0.383 174.189 174.600 -0.048 0.000 1.087 112 S CA -0.659 57.529 58.200 -0.019 0.000 0.965 112 S CB 2.172 65.364 63.200 -0.014 0.000 1.089 112 S HN 0.684 nan 8.310 nan 0.000 0.496 113 R N 0.979 121.443 120.500 -0.058 0.000 2.534 113 R HA 0.651 4.991 4.340 0.001 0.000 0.301 113 R C -1.896 174.311 176.300 -0.156 0.000 0.961 113 R CA -0.498 55.535 56.100 -0.111 0.000 0.871 113 R CB 0.991 31.256 30.300 -0.058 0.000 1.170 113 R HN 0.479 nan 8.270 nan 0.000 0.446 114 V N 3.563 123.251 119.914 -0.375 0.000 2.347 114 V HA 0.343 4.463 4.120 0.001 0.000 0.280 114 V C -0.416 175.612 176.094 -0.111 0.000 1.021 114 V CA -0.471 61.633 62.300 -0.327 0.000 0.847 114 V CB 1.532 32.901 31.823 -0.757 0.000 0.990 114 V HN 0.805 nan 8.190 nan 0.000 0.444 115 S N 5.847 121.601 115.700 0.089 0.000 2.472 115 S HA 0.763 5.233 4.470 0.001 0.000 0.303 115 S C -0.870 173.891 174.600 0.268 0.000 1.099 115 S CA -0.657 57.596 58.200 0.087 0.000 1.077 115 S CB 1.225 64.436 63.200 0.019 0.000 1.031 115 S HN 0.844 nan 8.310 nan 0.000 0.487 116 W N 0.770 122.183 121.300 0.189 0.000 3.118 116 W HA 0.782 5.442 4.660 0.000 0.000 0.328 116 W C -2.115 174.544 176.519 0.233 0.000 1.239 116 W CA -0.983 56.516 57.345 0.256 0.000 1.176 116 W CB 0.838 30.474 29.460 0.293 0.000 1.433 116 W HN 0.517 nan 8.180 nan 0.000 0.562 117 V N 3.316 123.540 119.914 0.516 0.000 2.686 117 V HA 0.706 4.826 4.120 0.001 0.000 0.306 117 V C -1.963 174.497 176.094 0.611 0.000 1.065 117 V CA -0.777 61.761 62.300 0.396 0.000 0.894 117 V CB 2.083 34.007 31.823 0.168 0.000 1.004 117 V HN 0.501 nan 8.190 nan 0.000 0.424 118 F N 5.479 125.745 119.950 0.527 0.000 2.493 118 F HA 0.750 5.278 4.527 0.000 0.000 0.329 118 F C -0.286 175.716 175.800 0.336 0.000 1.126 118 F CA -0.159 58.114 58.000 0.455 0.000 0.937 118 F CB 1.834 41.130 39.000 0.494 0.000 1.146 118 F HN 0.591 nan 8.300 nan 0.000 0.442 119 E N 3.823 123.762 120.200 -0.436 0.000 2.234 119 E HA 0.651 5.002 4.350 0.001 0.000 0.266 119 E C -0.845 175.433 176.600 -0.538 0.000 0.877 119 E CA -1.178 55.042 56.400 -0.301 0.000 0.758 119 E CB 2.222 31.856 29.700 -0.110 0.000 1.170 119 E HN 0.851 nan 8.360 nan 0.000 0.415 120 G N 1.895 110.556 108.800 -0.231 0.000 2.620 120 G HA2 0.417 4.378 3.960 0.001 0.000 0.301 120 G HA3 0.417 4.378 3.960 0.001 0.000 0.301 120 G C -1.122 173.821 174.900 0.072 0.000 1.347 120 G CA -0.786 44.284 45.100 -0.050 0.000 0.971 120 G HN 0.487 nan 8.290 nan 0.000 0.488 121 N N 0.213 118.964 118.700 0.085 0.000 2.444 121 N HA 0.486 5.226 4.740 0.001 0.000 0.262 121 N C -0.634 174.952 175.510 0.127 0.000 0.974 121 N CA -0.533 52.571 53.050 0.090 0.000 0.933 121 N CB 2.667 41.184 38.487 0.050 0.000 1.137 121 N HN 0.230 nan 8.380 nan 0.000 0.498 122 V N 1.327 121.324 119.914 0.138 0.000 2.435 122 V HA 0.729 4.849 4.120 0.001 0.000 0.290 122 V C 0.734 176.899 176.094 0.118 0.000 1.030 122 V CA -0.615 61.770 62.300 0.141 0.000 0.881 122 V CB 1.414 33.330 31.823 0.156 0.000 0.983 122 V HN 0.750 nan 8.190 nan 0.000 0.445 123 G N 1.676 110.538 108.800 0.105 0.000 2.537 123 G HA2 0.753 4.713 3.960 0.001 0.000 0.308 123 G HA3 0.753 4.713 3.960 0.001 0.000 0.308 123 G C 0.137 175.090 174.900 0.087 0.000 1.237 123 G CA 0.094 45.251 45.100 0.096 0.000 0.968 123 G HN 1.408 nan 8.290 nan 0.000 0.481 124 G N -0.839 108.013 108.800 0.087 0.000 2.498 124 G HA2 -0.230 3.730 3.960 0.001 0.000 0.245 124 G HA3 -0.230 3.730 3.960 0.001 0.000 0.245 124 G C 1.210 176.151 174.900 0.068 0.000 1.204 124 G CA 0.165 45.308 45.100 0.072 0.000 0.933 124 G HN 1.036 nan 8.290 nan 0.000 0.574 125 L N 0.617 121.873 121.223 0.054 0.000 2.017 125 L HA -0.055 4.285 4.340 0.001 0.000 0.208 125 L C 3.585 180.483 176.870 0.046 0.000 1.073 125 L CA 2.467 57.333 54.840 0.044 0.000 0.745 125 L CB -1.236 40.843 42.059 0.034 0.000 0.894 125 L HN 0.908 nan 8.230 nan 0.000 0.432 126 A N 0.091 122.944 122.820 0.054 0.000 2.032 126 A HA -0.182 4.138 4.320 0.001 0.000 0.221 126 A C 2.373 180.000 177.584 0.071 0.000 1.165 126 A CA 1.973 54.047 52.037 0.061 0.000 0.645 126 A CB -0.476 18.568 19.000 0.073 0.000 0.807 126 A HN 0.468 nan 8.150 nan 0.000 0.453 127 A N -0.524 122.344 122.820 0.080 0.000 2.095 127 A HA 0.188 4.508 4.320 0.001 0.000 0.212 127 A C 2.305 179.929 177.584 0.067 0.000 1.162 127 A CA 1.371 53.465 52.037 0.095 0.000 0.753 127 A CB -0.504 18.574 19.000 0.131 0.000 0.840 127 A HN 0.878 nan 8.150 nan 0.000 0.468 128 S N -0.244 115.485 115.700 0.048 0.000 2.395 128 S HA 0.091 4.561 4.470 0.001 0.000 0.225 128 S C 1.037 175.629 174.600 -0.014 0.000 1.027 128 S CA 0.234 58.440 58.200 0.011 0.000 0.965 128 S CB -0.579 62.633 63.200 0.020 0.000 0.812 128 S HN 0.446 nan 8.310 nan 0.000 0.482 129 M N 2.253 121.857 119.600 0.006 0.000 2.250 129 M HA 0.314 4.794 4.480 0.001 0.000 0.325 129 M C 1.094 177.390 176.300 -0.007 0.000 1.084 129 M CA 0.225 55.525 55.300 -0.000 0.000 1.161 129 M CB -0.044 32.564 32.600 0.014 0.000 1.481 129 M HN 0.373 nan 8.290 nan 0.000 0.449 130 G N 1.236 110.028 108.800 -0.014 0.000 2.287 130 G HA2 0.133 4.093 3.960 0.001 0.000 0.235 130 G HA3 0.133 4.093 3.960 0.001 0.000 0.235 130 G C 0.971 175.878 174.900 0.012 0.000 1.258 130 G CA -0.063 45.030 45.100 -0.012 0.000 0.884 130 G HN 1.048 nan 8.290 nan 0.000 0.518 131 G N 1.953 110.763 108.800 0.017 0.000 2.450 131 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 131 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 131 G C 1.877 176.810 174.900 0.054 0.000 1.130 131 G CA 0.933 46.059 45.100 0.043 0.000 0.760 131 G HN 0.586 nan 8.290 nan 0.000 0.557 132 R N -0.291 120.232 120.500 0.038 0.000 2.075 132 R HA 0.035 4.375 4.340 0.001 0.000 0.232 132 R C 2.771 179.096 176.300 0.042 0.000 1.126 132 R CA 0.975 57.100 56.100 0.042 0.000 0.963 132 R CB -0.633 29.683 30.300 0.026 0.000 0.858 132 R HN 0.279 nan 8.270 nan 0.000 0.435 133 V N 0.853 120.785 119.914 0.031 0.000 2.307 133 V HA -0.220 3.900 4.120 0.001 0.000 0.245 133 V C 2.281 178.398 176.094 0.037 0.000 1.045 133 V CA 1.623 63.939 62.300 0.027 0.000 1.024 133 V CB -0.632 31.201 31.823 0.017 0.000 0.651 133 V HN 0.349 nan 8.190 nan 0.000 0.449 134 L N 0.726 121.980 121.223 0.051 0.000 2.042 134 L HA -0.234 4.106 4.340 0.001 0.000 0.210 134 L C 2.332 179.257 176.870 0.091 0.000 1.076 134 L CA 2.956 57.837 54.840 0.068 0.000 0.749 134 L CB -0.952 41.159 42.059 0.087 0.000 0.893 134 L HN 0.512 nan 8.230 nan 0.000 0.432 135 D N -0.330 120.145 120.400 0.124 0.000 2.116 135 D HA -0.235 4.406 4.640 0.001 0.000 0.193 135 D C 2.346 178.699 176.300 0.088 0.000 0.998 135 D CA 2.045 56.154 54.000 0.181 0.000 0.836 135 D CB 0.084 40.997 40.800 0.189 0.000 0.951 135 D HN 0.524 nan 8.370 nan 0.000 0.449 136 S N -0.337 115.394 115.700 0.052 0.000 2.368 136 S HA -0.169 4.301 4.470 0.001 0.000 0.225 136 S C 2.325 176.914 174.600 -0.019 0.000 1.030 136 S CA 1.131 59.340 58.200 0.014 0.000 0.999 136 S CB -0.897 62.311 63.200 0.013 0.000 0.844 136 S HN 0.404 nan 8.310 nan 0.000 0.459 137 L N 1.569 122.785 121.223 -0.012 0.000 2.027 137 L HA -0.013 4.327 4.340 0.001 0.000 0.206 137 L C 3.285 180.107 176.870 -0.080 0.000 1.074 137 L CA 1.167 55.987 54.840 -0.034 0.000 0.745 137 L CB -1.032 41.020 42.059 -0.012 0.000 0.898 137 L HN 0.467 nan 8.230 nan 0.000 0.433 138 A N 0.354 123.124 122.820 -0.084 0.000 1.892 138 A HA -0.237 4.083 4.320 0.001 0.000 0.218 138 A C 2.402 179.776 177.584 -0.350 0.000 1.188 138 A CA 1.814 53.728 52.037 -0.204 0.000 0.631 138 A CB -0.548 18.371 19.000 -0.134 0.000 0.822 138 A HN 0.343 nan 8.150 nan 0.000 0.447 139 R N -1.282 119.035 120.500 -0.305 0.000 2.115 139 R HA -0.055 4.285 4.340 0.001 0.000 0.226 139 R C 2.487 178.672 176.300 -0.192 0.000 1.100 139 R CA 1.169 57.099 56.100 -0.282 0.000 0.980 139 R CB -0.273 29.933 30.300 -0.157 0.000 0.875 139 R HN 0.606 nan 8.270 nan 0.000 0.445 140 R N 0.743 121.156 120.500 -0.145 0.000 2.083 140 R HA -0.178 4.162 4.340 0.001 0.000 0.237 140 R C 2.229 178.435 176.300 -0.156 0.000 1.137 140 R CA 1.831 57.858 56.100 -0.121 0.000 0.951 140 R CB -0.174 30.076 30.300 -0.083 0.000 0.851 140 R HN 0.049 nan 8.270 nan 0.000 0.434 141 M N 0.693 120.187 119.600 -0.177 0.000 2.086 141 M HA -0.099 4.381 4.480 0.001 0.000 0.261 141 M C 1.831 177.957 176.300 -0.290 0.000 1.067 141 M CA 1.645 56.826 55.300 -0.198 0.000 1.116 141 M CB -0.218 32.274 32.600 -0.180 0.000 1.348 141 M HN 0.255 nan 8.290 nan 0.000 0.407 142 I N 0.335 120.693 120.570 -0.353 0.000 2.163 142 I HA -0.360 3.810 4.170 0.001 0.000 0.243 142 I C 1.951 177.845 176.117 -0.370 0.000 1.085 142 I CA 1.276 62.316 61.300 -0.434 0.000 1.347 142 I CB -0.823 36.919 38.000 -0.430 0.000 1.044 142 I HN 0.357 nan 8.210 nan 0.000 0.408 143 N N 0.825 119.368 118.700 -0.260 0.000 2.149 143 N HA -0.188 4.553 4.740 0.001 0.000 0.188 143 N C 1.430 176.795 175.510 -0.243 0.000 1.019 143 N CA 1.452 54.372 53.050 -0.217 0.000 0.857 143 N CB -0.451 37.951 38.487 -0.142 0.000 0.997 143 N HN 0.359 nan 8.380 nan 0.000 0.426 144 D N -0.016 120.245 120.400 -0.231 0.000 2.149 144 D HA -0.034 4.606 4.640 0.001 0.000 0.201 144 D C 2.053 178.179 176.300 -0.291 0.000 0.972 144 D CA 0.397 54.270 54.000 -0.212 0.000 0.835 144 D CB -0.141 40.563 40.800 -0.160 0.000 0.966 144 D HN 0.031 nan 8.370 nan 0.000 0.476 145 V N 1.253 120.927 119.914 -0.401 0.000 2.323 145 V HA -0.175 3.946 4.120 0.001 0.000 0.244 145 V C 2.532 178.309 176.094 -0.529 0.000 1.041 145 V CA 0.961 62.920 62.300 -0.568 0.000 1.025 145 V CB -0.296 31.047 31.823 -0.802 0.000 0.656 145 V HN 0.159 nan 8.190 nan 0.000 0.451 146 I N 0.142 120.373 120.570 -0.565 0.000 2.163 146 I HA -0.272 3.899 4.170 0.001 0.000 0.243 146 I C 2.746 178.554 176.117 -0.515 0.000 1.085 146 I CA 1.910 62.779 61.300 -0.717 0.000 1.347 146 I CB -0.523 36.977 38.000 -0.834 0.000 1.044 146 I HN 0.350 nan 8.210 nan 0.000 0.408 147 S N 0.905 116.392 115.700 -0.355 0.000 2.370 147 S HA -0.166 4.305 4.470 0.001 0.000 0.226 147 S C 2.144 176.619 174.600 -0.210 0.000 1.033 147 S CA 1.752 59.808 58.200 -0.240 0.000 1.011 147 S CB -0.726 62.367 63.200 -0.178 0.000 0.852 147 S HN 0.566 nan 8.310 nan 0.000 0.457 148 G N 0.569 109.235 108.800 -0.224 0.000 2.422 148 G HA2 -0.127 3.834 3.960 0.001 0.000 0.218 148 G HA3 -0.127 3.834 3.960 0.001 0.000 0.218 148 G C 1.478 176.295 174.900 -0.138 0.000 1.146 148 G CA 1.046 46.046 45.100 -0.167 0.000 0.769 148 G HN 0.480 nan 8.290 nan 0.000 0.547 149 V N 0.608 120.409 119.914 -0.189 0.000 2.295 149 V HA -0.163 3.957 4.120 0.001 0.000 0.246 149 V C 2.804 178.753 176.094 -0.241 0.000 1.049 149 V CA 2.256 64.477 62.300 -0.133 0.000 1.024 149 V CB -0.384 31.360 31.823 -0.131 0.000 0.648 149 V HN 0.357 nan 8.190 nan 0.000 0.447 150 K N -0.280 119.998 120.400 -0.204 0.000 2.057 150 K HA -0.193 4.127 4.320 0.001 0.000 0.207 150 K C 2.389 178.898 176.600 -0.150 0.000 1.049 150 K CA 1.557 57.752 56.287 -0.153 0.000 0.931 150 K CB -0.257 32.171 32.500 -0.119 0.000 0.714 150 K HN 0.314 nan 8.250 nan 0.000 0.440 151 R N 1.295 121.716 120.500 -0.132 0.000 2.070 151 R HA -0.151 4.190 4.340 0.001 0.000 0.233 151 R C 1.902 178.142 176.300 -0.100 0.000 1.137 151 R CA 1.520 57.562 56.100 -0.098 0.000 0.945 151 R CB 0.030 30.285 30.300 -0.076 0.000 0.845 151 R HN 0.090 nan 8.270 nan 0.000 0.430 152 E N 0.744 120.880 120.200 -0.108 0.000 2.110 152 E HA -0.118 4.232 4.350 0.001 0.000 0.193 152 E C 1.080 177.560 176.600 -0.200 0.000 0.988 152 E CA 0.695 57.050 56.400 -0.075 0.000 0.804 152 E CB -0.159 29.598 29.700 0.095 0.000 0.745 152 E HN 0.354 nan 8.360 nan 0.000 0.458 153 L N 0.000 120.985 121.223 -0.397 0.000 2.949 153 L HA 0.000 4.340 4.340 0.001 0.000 0.249 153 L CA 0.000 54.610 54.840 -0.384 0.000 0.813 153 L CB 0.000 41.766 42.059 -0.488 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502