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 1vm6_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKYGIVGYS GRMGQEIQKV FSEKGHELVL KVDVNGVEEL DSPDVVIDFS DATA SEQUENCE SPEALPKTVD LCKKYRAGLV LGTTALKEEH LQMLRELSKE VPVVQAYNFS DATA SEQUENCE IGINVLKRFL SELVKVLEDW DVEIVETHHR FKKDAPSGTA ILLESALGKS DATA SEQUENCE VPIHSLRVGG VPGDHVVVFG NIGETIEIKH RAISRTVFAI GALKAAEFLV DATA SEQUENCE GKDPGMYSFE EVIFG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.473 175.328 0.242 0.000 0.993 0 H CA 0.000 56.173 56.048 0.208 0.000 1.023 0 H CB 0.000 29.817 29.762 0.091 0.000 1.292 1 M N 3.909 123.382 119.600 -0.212 0.000 2.530 1 M HA 0.436 4.917 4.480 0.002 0.000 0.307 1 M C -0.947 175.225 176.300 -0.214 0.000 1.161 1 M CA -0.929 54.234 55.300 -0.228 0.000 0.903 1 M CB 2.375 34.816 32.600 -0.266 0.000 1.711 1 M HN 0.558 nan 8.290 nan 0.000 0.451 2 K N 2.307 122.647 120.400 -0.100 0.000 2.183 2 K HA 0.506 4.827 4.320 0.002 0.000 0.274 2 K C -1.513 175.147 176.600 0.099 0.000 1.009 2 K CA -0.425 55.866 56.287 0.007 0.000 0.888 2 K CB 1.237 33.707 32.500 -0.050 0.000 1.078 2 K HN 0.487 nan 8.250 nan 0.000 0.459 3 Y N -1.468 118.778 120.300 -0.089 0.000 2.615 3 Y HA 0.722 5.273 4.550 0.002 0.000 0.341 3 Y C -0.465 175.352 175.900 -0.139 0.000 1.089 3 Y CA -1.427 56.610 58.100 -0.106 0.000 1.049 3 Y CB 1.147 39.556 38.460 -0.084 0.000 1.296 3 Y HN 0.560 nan 8.280 nan 0.000 0.470 4 G N 1.408 110.093 108.800 -0.191 0.000 2.473 4 G HA2 0.700 4.661 3.960 0.002 0.000 0.321 4 G HA3 0.700 4.661 3.960 0.002 0.000 0.321 4 G C -1.742 173.075 174.900 -0.138 0.000 1.200 4 G CA -1.180 43.767 45.100 -0.254 0.000 0.963 4 G HN 0.727 nan 8.290 nan 0.000 0.483 5 I N 0.787 121.281 120.570 -0.127 0.000 2.478 5 I HA 0.250 4.421 4.170 0.002 0.000 0.287 5 I C -0.525 175.628 176.117 0.061 0.000 1.042 5 I CA -0.942 60.353 61.300 -0.008 0.000 1.067 5 I CB 2.359 40.369 38.000 0.016 0.000 1.233 5 I HN 0.064 nan 8.210 nan 0.000 0.431 6 V N 5.090 125.050 119.914 0.078 0.000 2.406 6 V HA 0.555 4.676 4.120 0.002 0.000 0.272 6 V C 1.000 177.155 176.094 0.102 0.000 1.043 6 V CA 0.068 62.424 62.300 0.094 0.000 0.915 6 V CB 0.692 32.555 31.823 0.066 0.000 0.988 6 V HN 1.126 nan 8.190 nan 0.000 0.466 7 G N 4.193 113.044 108.800 0.085 0.000 2.164 7 G HA2 -0.300 3.661 3.960 0.002 0.000 0.212 7 G HA3 -0.300 3.661 3.960 0.002 0.000 0.212 7 G C 0.271 175.157 174.900 -0.024 0.000 1.031 7 G CA 0.383 45.492 45.100 0.016 0.000 0.730 7 G HN 1.264 nan 8.290 nan 0.000 0.501 8 Y N 0.383 120.672 120.300 -0.019 0.000 2.274 8 Y HA 0.031 4.583 4.550 0.002 0.000 0.290 8 Y C 2.367 178.248 175.900 -0.031 0.000 1.145 8 Y CA 1.782 59.861 58.100 -0.036 0.000 1.203 8 Y CB -0.619 37.807 38.460 -0.055 0.000 0.984 8 Y HN 0.565 nan 8.280 nan 0.000 0.533 9 S N -0.036 115.154 115.700 -0.851 0.000 2.496 9 S HA 0.268 4.739 4.470 0.002 0.000 0.224 9 S C 1.388 175.821 174.600 -0.278 0.000 0.996 9 S CA -0.065 57.760 58.200 -0.625 0.000 0.927 9 S CB -0.695 62.026 63.200 -0.798 0.000 0.774 9 S HN 0.631 nan 8.310 nan 0.000 0.524 10 G N 1.083 109.759 108.800 -0.207 0.000 2.621 10 G HA2 0.365 4.326 3.960 0.002 0.000 0.271 10 G HA3 0.365 4.326 3.960 0.002 0.000 0.271 10 G C 0.611 175.463 174.900 -0.079 0.000 1.236 10 G CA -0.786 44.242 45.100 -0.119 0.000 0.958 10 G HN 0.249 nan 8.290 nan 0.000 0.512 11 R N -0.978 119.487 120.500 -0.057 0.000 2.080 11 R HA -0.111 4.230 4.340 0.002 0.000 0.236 11 R C 2.725 179.004 176.300 -0.035 0.000 1.137 11 R CA 1.572 57.646 56.100 -0.043 0.000 0.943 11 R CB -0.282 29.995 30.300 -0.038 0.000 0.846 11 R HN 0.355 nan 8.270 nan 0.000 0.431 12 M N -0.348 119.233 119.600 -0.031 0.000 2.132 12 M HA -0.044 4.437 4.480 0.002 0.000 0.263 12 M C 2.383 178.593 176.300 -0.151 0.000 1.065 12 M CA 1.564 56.796 55.300 -0.113 0.000 1.122 12 M CB -1.345 31.165 32.600 -0.150 0.000 1.365 12 M HN 0.338 nan 8.290 nan 0.000 0.411 13 G N -0.332 108.421 108.800 -0.078 0.000 2.440 13 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 13 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 13 G C 1.520 176.409 174.900 -0.018 0.000 1.154 13 G CA 0.622 45.697 45.100 -0.042 0.000 0.767 13 G HN 0.534 nan 8.290 nan 0.000 0.552 14 Q N -0.432 119.356 119.800 -0.020 0.000 2.172 14 Q HA -0.016 4.326 4.340 0.002 0.000 0.200 14 Q C 2.496 178.500 176.000 0.007 0.000 0.964 14 Q CA 0.703 56.510 55.803 0.006 0.000 0.855 14 Q CB 0.002 28.737 28.738 -0.006 0.000 0.918 14 Q HN 0.341 nan 8.270 nan 0.000 0.444 15 E N 0.811 120.999 120.200 -0.019 0.000 2.072 15 E HA -0.135 4.216 4.350 0.002 0.000 0.191 15 E C 1.937 178.540 176.600 0.005 0.000 0.985 15 E CA 0.863 57.255 56.400 -0.013 0.000 0.801 15 E CB -0.043 29.637 29.700 -0.034 0.000 0.750 15 E HN 0.403 nan 8.360 nan 0.000 0.452 16 I N 1.090 121.635 120.570 -0.043 0.000 2.252 16 I HA -0.299 3.872 4.170 0.002 0.000 0.245 16 I C 2.532 178.701 176.117 0.086 0.000 1.102 16 I CA 1.062 62.345 61.300 -0.028 0.000 1.385 16 I CB -0.219 37.641 38.000 -0.233 0.000 1.064 16 I HN 0.082 nan 8.210 nan 0.000 0.414 17 Q N 0.617 120.471 119.800 0.090 0.000 2.096 17 Q HA -0.255 4.086 4.340 0.002 0.000 0.204 17 Q C 2.223 178.332 176.000 0.181 0.000 0.982 17 Q CA 1.576 57.486 55.803 0.177 0.000 0.850 17 Q CB -0.130 28.684 28.738 0.126 0.000 0.901 17 Q HN 0.459 nan 8.270 nan 0.000 0.422 18 K N -0.099 120.373 120.400 0.120 0.000 2.025 18 K HA -0.113 4.208 4.320 0.002 0.000 0.207 18 K C 2.100 178.763 176.600 0.105 0.000 1.049 18 K CA 1.305 57.648 56.287 0.093 0.000 0.933 18 K CB -0.040 32.492 32.500 0.055 0.000 0.714 18 K HN -0.001 nan 8.250 nan 0.000 0.438 19 V N 0.630 120.620 119.914 0.127 0.000 2.358 19 V HA -0.211 3.910 4.120 0.002 0.000 0.246 19 V C 1.954 178.099 176.094 0.086 0.000 1.047 19 V CA 1.646 64.001 62.300 0.093 0.000 1.035 19 V CB -0.462 31.416 31.823 0.093 0.000 0.658 19 V HN 0.164 nan 8.190 nan 0.000 0.452 20 F N 1.332 121.254 119.950 -0.046 0.000 2.163 20 F HA -0.142 4.386 4.527 0.002 0.000 0.297 20 F C 2.828 178.633 175.800 0.008 0.000 1.094 20 F CA 1.578 59.537 58.000 -0.068 0.000 1.290 20 F CB -0.898 37.833 39.000 -0.449 0.000 1.017 20 F HN 0.256 nan 8.300 nan 0.000 0.483 21 S N -0.422 115.427 115.700 0.247 0.000 2.402 21 S HA -0.193 4.278 4.470 0.002 0.000 0.229 21 S C 1.789 176.422 174.600 0.056 0.000 1.021 21 S CA 1.292 59.593 58.200 0.168 0.000 0.974 21 S CB -0.705 62.593 63.200 0.164 0.000 0.800 21 S HN 0.489 nan 8.310 nan 0.000 0.484 22 E N 0.921 121.139 120.200 0.031 0.000 2.153 22 E HA -0.044 4.307 4.350 0.002 0.000 0.194 22 E C 1.368 177.923 176.600 -0.074 0.000 0.988 22 E CA 0.788 57.179 56.400 -0.015 0.000 0.811 22 E CB 0.032 29.725 29.700 -0.012 0.000 0.746 22 E HN 0.320 nan 8.360 nan 0.000 0.466 23 K N -0.493 119.820 120.400 -0.145 0.000 2.458 23 K HA 0.071 4.393 4.320 0.002 0.000 0.194 23 K C 0.792 177.144 176.600 -0.412 0.000 1.024 23 K CA 0.596 56.714 56.287 -0.282 0.000 1.108 23 K CB 0.803 33.088 32.500 -0.358 0.000 0.846 23 K HN 0.252 nan 8.250 nan 0.000 0.518 24 G N 2.305 110.966 108.800 -0.231 0.000 2.160 24 G HA2 -0.212 3.750 3.960 0.002 0.000 0.244 24 G HA3 -0.212 3.750 3.960 0.002 0.000 0.244 24 G C -0.176 174.732 174.900 0.013 0.000 1.022 24 G CA -0.056 44.983 45.100 -0.101 0.000 0.741 24 G HN 0.368 nan 8.290 nan 0.000 0.508 25 H N 0.037 119.216 119.070 0.181 0.000 2.482 25 H HA 0.560 5.117 4.556 0.002 0.000 0.344 25 H C 0.210 175.764 175.328 0.377 0.000 1.151 25 H CA -0.167 56.002 56.048 0.202 0.000 1.300 25 H CB 1.460 31.255 29.762 0.054 0.000 1.494 25 H HN 0.480 nan 8.280 nan 0.000 0.542 26 E N 2.034 122.536 120.200 0.502 0.000 2.145 26 E HA 0.202 4.553 4.350 0.002 0.000 0.270 26 E C -1.024 175.629 176.600 0.088 0.000 0.906 26 E CA -1.011 55.580 56.400 0.319 0.000 0.761 26 E CB 1.015 30.857 29.700 0.237 0.000 1.116 26 E HN 0.194 nan 8.360 nan 0.000 0.408 27 L N 6.524 127.654 121.223 -0.155 0.000 2.315 27 L HA 0.134 4.475 4.340 0.002 0.000 0.283 27 L C 0.202 176.848 176.870 -0.373 0.000 1.089 27 L CA 0.297 54.752 54.840 -0.642 0.000 0.833 27 L CB 1.194 42.957 42.059 -0.493 0.000 1.170 27 L HN 0.578 nan 8.230 nan 0.000 0.442 28 V N 3.346 123.022 119.914 -0.397 0.000 3.477 28 V HA 0.452 4.573 4.120 0.002 0.000 0.297 28 V C -0.304 175.621 176.094 -0.281 0.000 1.433 28 V CA -0.184 61.955 62.300 -0.269 0.000 1.052 28 V CB 0.464 32.155 31.823 -0.221 0.000 0.895 28 V HN 0.558 nan 8.190 nan 0.000 0.438 29 L N 0.865 121.893 121.223 -0.324 0.000 2.588 29 L HA 0.674 5.015 4.340 0.002 0.000 0.263 29 L C -1.305 175.400 176.870 -0.275 0.000 0.935 29 L CA -0.475 54.207 54.840 -0.264 0.000 0.891 29 L CB 2.078 43.990 42.059 -0.245 0.000 1.318 29 L HN 0.166 nan 8.230 nan 0.000 0.409 30 K N 4.715 124.949 120.400 -0.277 0.000 2.426 30 K HA 0.826 5.147 4.320 0.002 0.000 0.254 30 K C -1.569 174.953 176.600 -0.129 0.000 0.936 30 K CA -0.817 55.242 56.287 -0.380 0.000 0.801 30 K CB 2.724 34.672 32.500 -0.921 0.000 1.139 30 K HN 0.372 nan 8.250 nan 0.000 0.424 31 V N 2.920 122.911 119.914 0.128 0.000 2.638 31 V HA 0.392 4.513 4.120 0.002 0.000 0.306 31 V C -0.656 175.624 176.094 0.311 0.000 1.052 31 V CA -0.726 61.690 62.300 0.194 0.000 0.885 31 V CB 1.795 33.677 31.823 0.099 0.000 0.999 31 V HN 0.991 nan 8.190 nan 0.000 0.424 32 D N 2.868 123.402 120.400 0.223 0.000 2.825 32 D HA 0.168 4.809 4.640 0.002 0.000 0.327 32 D C 0.621 176.940 176.300 0.032 0.000 1.277 32 D CA -0.458 53.570 54.000 0.046 0.000 0.950 32 D CB 1.648 42.331 40.800 -0.195 0.000 1.438 32 D HN 0.159 nan 8.370 nan 0.000 0.526 33 V N 0.254 120.158 119.914 -0.017 0.000 2.720 33 V HA -0.152 3.970 4.120 0.002 0.000 0.256 33 V C 1.015 177.114 176.094 0.009 0.000 1.082 33 V CA 2.134 64.430 62.300 -0.006 0.000 1.101 33 V CB -1.100 30.708 31.823 -0.024 0.000 0.693 33 V HN 0.496 nan 8.190 nan 0.000 0.479 34 N N -0.396 118.316 118.700 0.019 0.000 2.373 34 N HA 0.397 5.139 4.740 0.002 0.000 0.181 34 N C 0.429 175.968 175.510 0.048 0.000 1.082 34 N CA 0.584 53.652 53.050 0.029 0.000 0.885 34 N CB 0.755 39.258 38.487 0.027 0.000 0.977 34 N HN 0.598 nan 8.380 nan 0.000 0.462 35 G N -0.738 108.104 108.800 0.069 0.000 2.327 35 G HA2 0.251 4.212 3.960 0.002 0.000 0.291 35 G HA3 0.251 4.212 3.960 0.002 0.000 0.291 35 G C -2.026 172.918 174.900 0.073 0.000 1.290 35 G CA -0.770 44.366 45.100 0.060 0.000 0.857 35 G HN -0.110 nan 8.290 nan 0.000 0.520 36 V N 0.231 120.171 119.914 0.044 0.000 2.680 36 V HA 0.753 4.874 4.120 0.002 0.000 0.309 36 V C -0.314 175.778 176.094 -0.004 0.000 1.052 36 V CA -0.549 61.768 62.300 0.028 0.000 0.908 36 V CB 1.777 33.620 31.823 0.034 0.000 1.001 36 V HN 0.846 nan 8.190 nan 0.000 0.431 37 E N 2.795 122.966 120.200 -0.048 0.000 2.279 37 E HA 0.400 4.751 4.350 0.002 0.000 0.252 37 E C -1.010 175.537 176.600 -0.089 0.000 0.894 37 E CA -0.429 55.923 56.400 -0.080 0.000 0.785 37 E CB 1.224 30.838 29.700 -0.144 0.000 1.237 37 E HN 0.761 nan 8.360 nan 0.000 0.418 38 E N 4.669 124.844 120.200 -0.042 0.000 2.081 38 E HA 0.204 4.555 4.350 0.002 0.000 0.276 38 E C 0.443 177.014 176.600 -0.049 0.000 0.950 38 E CA -0.078 56.303 56.400 -0.032 0.000 0.776 38 E CB 1.282 31.027 29.700 0.076 0.000 1.094 38 E HN 0.570 nan 8.360 nan 0.000 0.402 39 L N 1.712 122.876 121.223 -0.098 0.000 2.388 39 L HA 0.299 4.640 4.340 0.002 0.000 0.209 39 L C 0.680 177.507 176.870 -0.071 0.000 1.061 39 L CA 0.335 55.126 54.840 -0.082 0.000 0.834 39 L CB 0.418 42.413 42.059 -0.107 0.000 1.029 39 L HN 0.455 nan 8.230 nan 0.000 0.473 40 D N -1.417 118.912 120.400 -0.118 0.000 2.713 40 D HA 0.129 4.770 4.640 0.002 0.000 0.306 40 D C -1.197 174.956 176.300 -0.245 0.000 1.299 40 D CA -0.331 53.604 54.000 -0.108 0.000 0.823 40 D CB 1.697 42.448 40.800 -0.081 0.000 1.353 40 D HN -0.162 nan 8.370 nan 0.000 0.447 41 S N 1.286 116.866 115.700 -0.201 0.000 2.439 41 S HA 0.603 5.074 4.470 0.002 0.000 0.282 41 S C -2.453 171.959 174.600 -0.312 0.000 1.170 41 S CA -0.854 57.124 58.200 -0.370 0.000 1.054 41 S CB 1.078 64.286 63.200 0.015 0.000 0.956 41 S HN 0.228 nan 8.310 nan 0.000 0.490 42 P HA 0.314 nan 4.420 nan 0.000 0.278 42 P C -0.217 177.031 177.300 -0.087 0.000 1.238 42 P CA -0.372 62.597 63.100 -0.218 0.000 0.794 42 P CB 0.868 32.426 31.700 -0.237 0.000 0.955 43 D N 0.367 120.750 120.400 -0.029 0.000 2.213 43 D HA 0.043 4.684 4.640 0.002 0.000 0.205 43 D C 0.474 176.791 176.300 0.027 0.000 0.961 43 D CA 1.194 55.197 54.000 0.005 0.000 0.853 43 D CB 0.390 41.186 40.800 -0.006 0.000 0.967 43 D HN 0.142 nan 8.370 nan 0.000 0.496 44 V N 0.822 120.761 119.914 0.041 0.000 2.971 44 V HA 0.305 4.426 4.120 0.002 0.000 0.309 44 V C -0.343 175.795 176.094 0.073 0.000 1.130 44 V CA -0.917 61.422 62.300 0.066 0.000 0.964 44 V CB 3.059 34.928 31.823 0.078 0.000 1.029 44 V HN -0.269 nan 8.190 nan 0.000 0.427 45 V N 4.545 124.501 119.914 0.069 0.000 2.555 45 V HA 0.575 4.696 4.120 0.002 0.000 0.302 45 V C -0.674 175.459 176.094 0.066 0.000 1.038 45 V CA -0.590 61.743 62.300 0.056 0.000 0.887 45 V CB 1.971 33.825 31.823 0.052 0.000 0.991 45 V HN 0.608 nan 8.190 nan 0.000 0.434 46 I N 3.355 123.957 120.570 0.053 0.000 2.362 46 I HA 0.463 4.634 4.170 0.002 0.000 0.289 46 I C -0.640 175.554 176.117 0.129 0.000 0.994 46 I CA -0.408 60.937 61.300 0.075 0.000 1.158 46 I CB 1.452 39.425 38.000 -0.045 0.000 1.315 46 I HN 0.606 nan 8.210 nan 0.000 0.451 47 D N 7.071 127.558 120.400 0.146 0.000 2.462 47 D HA 0.405 5.046 4.640 0.002 0.000 0.245 47 D C -1.484 174.855 176.300 0.066 0.000 1.122 47 D CA -0.270 53.793 54.000 0.106 0.000 0.864 47 D CB 0.603 41.417 40.800 0.024 0.000 1.098 47 D HN 0.123 nan 8.370 nan 0.000 0.541 48 F N 2.780 122.719 119.950 -0.019 0.000 2.564 48 F HA 0.283 4.812 4.527 0.002 0.000 0.368 48 F C 1.116 176.898 175.800 -0.030 0.000 1.127 48 F CA -0.448 57.541 58.000 -0.020 0.000 1.170 48 F CB 1.085 40.072 39.000 -0.023 0.000 1.397 48 F HN 0.311 nan 8.300 nan 0.000 0.493 49 S N 0.212 115.951 115.700 0.066 0.000 3.830 49 S HA 0.642 5.113 4.470 0.002 0.000 0.172 49 S C -0.072 174.515 174.600 -0.022 0.000 0.966 49 S CA 0.024 58.237 58.200 0.022 0.000 1.124 49 S CB 1.257 64.466 63.200 0.015 0.000 1.697 49 S HN 0.320 nan 8.310 nan 0.000 0.872 50 S N 0.896 116.565 115.700 -0.052 0.000 2.537 50 S HA 0.610 5.081 4.470 0.002 0.000 0.270 50 S C -2.726 171.795 174.600 -0.133 0.000 1.142 50 S CA -1.153 57.000 58.200 -0.080 0.000 0.870 50 S CB 1.475 64.644 63.200 -0.052 0.000 1.112 50 S HN 0.162 nan 8.310 nan 0.000 0.466 51 P HA -0.047 nan 4.420 nan 0.000 0.217 51 P C 0.710 177.840 177.300 -0.283 0.000 1.148 51 P CA 1.204 64.035 63.100 -0.447 0.000 0.828 51 P CB 0.094 31.444 31.700 -0.583 0.000 0.783 52 E N -0.560 119.590 120.200 -0.084 0.000 2.338 52 E HA -0.047 4.305 4.350 0.002 0.000 0.197 52 E C 2.004 178.612 176.600 0.013 0.000 1.007 52 E CA 1.064 57.475 56.400 0.018 0.000 0.849 52 E CB -0.965 28.748 29.700 0.021 0.000 0.774 52 E HN 0.208 nan 8.360 nan 0.000 0.506 53 A N 0.081 122.890 122.820 -0.018 0.000 2.123 53 A HA -0.002 4.319 4.320 0.002 0.000 0.214 53 A C 1.918 179.507 177.584 0.009 0.000 1.152 53 A CA 0.257 52.294 52.037 -0.000 0.000 0.728 53 A CB -0.293 18.704 19.000 -0.005 0.000 0.814 53 A HN 0.252 nan 8.150 nan 0.000 0.464 54 L N 0.639 121.857 121.223 -0.007 0.000 2.042 54 L HA -0.072 4.269 4.340 0.002 0.000 0.210 54 L C -0.785 176.118 176.870 0.055 0.000 1.076 54 L CA 2.338 57.189 54.840 0.018 0.000 0.749 54 L CB -1.131 40.935 42.059 0.012 0.000 0.893 54 L HN 0.154 nan 8.230 nan 0.000 0.432 55 P HA -0.215 nan 4.420 nan 0.000 0.216 55 P C 1.512 178.839 177.300 0.044 0.000 1.153 55 P CA 1.499 64.635 63.100 0.060 0.000 0.858 55 P CB 0.025 31.760 31.700 0.058 0.000 0.789 56 K N -0.809 119.616 120.400 0.041 0.000 2.057 56 K HA -0.062 4.259 4.320 0.002 0.000 0.206 56 K C 2.005 178.634 176.600 0.047 0.000 1.050 56 K CA 1.814 58.125 56.287 0.040 0.000 0.935 56 K CB -1.310 31.214 32.500 0.039 0.000 0.715 56 K HN -0.021 nan 8.250 nan 0.000 0.439 57 T N 0.288 114.870 114.554 0.047 0.000 2.635 57 T HA -0.151 4.200 4.350 0.002 0.000 0.267 57 T C 1.804 176.539 174.700 0.058 0.000 1.040 57 T CA 1.729 63.860 62.100 0.052 0.000 1.156 57 T CB -0.404 68.488 68.868 0.041 0.000 0.863 57 T HN -0.029 nan 8.240 nan 0.000 0.430 58 V N 1.934 121.879 119.914 0.052 0.000 2.287 58 V HA -0.202 3.919 4.120 0.002 0.000 0.248 58 V C 2.385 178.505 176.094 0.043 0.000 1.053 58 V CA 1.947 64.276 62.300 0.050 0.000 1.027 58 V CB -0.640 31.211 31.823 0.047 0.000 0.646 58 V HN 0.426 nan 8.190 nan 0.000 0.447 59 D N -0.017 120.404 120.400 0.035 0.000 2.123 59 D HA -0.142 4.499 4.640 0.002 0.000 0.196 59 D C 2.118 178.428 176.300 0.017 0.000 0.992 59 D CA 1.257 55.268 54.000 0.018 0.000 0.833 59 D CB -0.321 40.487 40.800 0.013 0.000 0.954 59 D HN 0.348 nan 8.370 nan 0.000 0.455 60 L N 0.027 121.283 121.223 0.056 0.000 2.017 60 L HA -0.177 4.164 4.340 0.002 0.000 0.208 60 L C 2.660 179.630 176.870 0.166 0.000 1.073 60 L CA 0.829 55.741 54.840 0.121 0.000 0.745 60 L CB -0.421 41.740 42.059 0.170 0.000 0.894 60 L HN 0.128 nan 8.230 nan 0.000 0.432 61 C N -0.057 119.318 119.300 0.125 0.000 2.429 61 C HA -0.148 4.313 4.460 0.002 0.000 0.277 61 C C 2.827 177.871 174.990 0.089 0.000 1.262 61 C CA 0.710 59.802 59.018 0.123 0.000 1.733 61 C CB -0.704 27.092 27.740 0.092 0.000 2.010 61 C HN 0.425 nan 8.230 nan 0.000 0.483 62 K N 0.937 121.365 120.400 0.046 0.000 2.026 62 K HA -0.193 4.128 4.320 0.002 0.000 0.208 62 K C 2.152 178.734 176.600 -0.031 0.000 1.048 62 K CA 1.286 57.581 56.287 0.013 0.000 0.929 62 K CB -0.286 32.215 32.500 0.001 0.000 0.713 62 K HN 0.495 nan 8.250 nan 0.000 0.439 63 K N 0.400 120.741 120.400 -0.099 0.000 2.032 63 K HA -0.186 4.136 4.320 0.002 0.000 0.209 63 K C 1.214 177.627 176.600 -0.312 0.000 1.048 63 K CA 1.629 57.750 56.287 -0.275 0.000 0.927 63 K CB -0.047 32.158 32.500 -0.492 0.000 0.712 63 K HN 0.132 nan 8.250 nan 0.000 0.441 64 Y N 0.467 120.773 120.300 0.009 0.000 2.485 64 Y HA 0.289 4.840 4.550 0.002 0.000 0.260 64 Y C -0.157 175.751 175.900 0.014 0.000 1.173 64 Y CA -0.250 57.855 58.100 0.009 0.000 1.252 64 Y CB 0.382 38.845 38.460 0.005 0.000 1.123 64 Y HN -0.020 nan 8.280 nan 0.000 0.524 65 R N 0.395 120.966 120.500 0.117 0.000 3.184 65 R HA -0.188 4.153 4.340 0.002 0.000 0.242 65 R C -0.142 176.220 176.300 0.103 0.000 0.907 65 R CA 0.564 56.718 56.100 0.090 0.000 0.618 65 R CB -1.520 28.818 30.300 0.065 0.000 1.016 65 R HN 0.283 nan 8.270 nan 0.000 0.469 66 A N 0.319 123.214 122.820 0.125 0.000 2.301 66 A HA 0.663 4.984 4.320 0.002 0.000 0.312 66 A C 0.922 178.559 177.584 0.088 0.000 1.182 66 A CA 0.169 52.267 52.037 0.102 0.000 0.826 66 A CB 1.115 20.180 19.000 0.110 0.000 1.134 66 A HN 0.376 nan 8.150 nan 0.000 0.501 67 G N -0.251 108.595 108.800 0.077 0.000 2.664 67 G HA2 0.445 4.406 3.960 0.002 0.000 0.242 67 G HA3 0.445 4.406 3.960 0.002 0.000 0.242 67 G C -0.590 174.366 174.900 0.093 0.000 1.225 67 G CA -0.042 45.110 45.100 0.086 0.000 0.849 67 G HN 1.096 nan 8.290 nan 0.000 0.581 68 L N 0.820 122.107 121.223 0.107 0.000 2.409 68 L HA 0.594 4.935 4.340 0.002 0.000 0.272 68 L C -0.623 176.323 176.870 0.126 0.000 0.980 68 L CA -0.657 54.245 54.840 0.103 0.000 0.826 68 L CB 2.431 44.544 42.059 0.090 0.000 1.268 68 L HN 0.283 nan 8.230 nan 0.000 0.407 69 V N 6.132 126.117 119.914 0.118 0.000 2.328 69 V HA 0.442 4.563 4.120 0.002 0.000 0.278 69 V C -0.486 175.658 176.094 0.084 0.000 1.021 69 V CA -0.429 61.953 62.300 0.136 0.000 0.838 69 V CB 1.229 33.111 31.823 0.098 0.000 0.999 69 V HN 0.634 nan 8.190 nan 0.000 0.447 70 L N 4.586 125.863 121.223 0.091 0.000 2.305 70 L HA 0.798 5.139 4.340 0.002 0.000 0.284 70 L C 0.861 177.645 176.870 -0.144 0.000 1.013 70 L CA 0.507 55.312 54.840 -0.057 0.000 0.819 70 L CB 1.734 43.787 42.059 -0.011 0.000 1.227 70 L HN 0.546 nan 8.230 nan 0.000 0.417 71 G N 2.027 110.393 108.800 -0.723 0.000 2.944 71 G HA2 0.021 3.982 3.960 0.002 0.000 0.220 71 G HA3 0.021 3.982 3.960 0.002 0.000 0.220 71 G C 0.373 174.932 174.900 -0.567 0.000 1.100 71 G CA 0.093 44.633 45.100 -0.933 0.000 0.780 71 G HN 0.559 nan 8.290 nan 0.000 0.539 72 T N 2.366 116.667 114.554 -0.422 0.000 2.891 72 T HA 0.314 4.666 4.350 0.002 0.000 0.296 72 T C 0.959 175.548 174.700 -0.184 0.000 1.025 72 T CA 0.912 62.877 62.100 -0.226 0.000 1.149 72 T CB 0.819 69.588 68.868 -0.166 0.000 1.007 72 T HN 0.410 nan 8.240 nan 0.000 0.528 73 T N -0.592 113.786 114.554 -0.294 0.000 2.910 73 T HA 0.614 4.965 4.350 0.002 0.000 0.279 73 T C 0.892 175.365 174.700 -0.378 0.000 0.989 73 T CA -0.490 61.260 62.100 -0.582 0.000 0.968 73 T CB 1.072 69.523 68.868 -0.696 0.000 1.135 73 T HN 1.314 nan 8.240 nan 0.000 0.562 74 A N -0.075 122.492 122.820 -0.421 0.000 2.872 74 A HA -0.086 4.235 4.320 0.002 0.000 0.273 74 A C 0.348 177.909 177.584 -0.038 0.000 1.442 74 A CA 0.506 52.439 52.037 -0.173 0.000 0.801 74 A CB -2.741 16.171 19.000 -0.147 0.000 1.031 74 A HN 0.830 nan 8.150 nan 0.000 0.582 75 L N -0.547 120.709 121.223 0.056 0.000 2.426 75 L HA 0.314 4.655 4.340 0.002 0.000 0.271 75 L C 0.997 178.028 176.870 0.268 0.000 1.169 75 L CA 0.272 55.213 54.840 0.169 0.000 0.836 75 L CB 0.497 42.678 42.059 0.202 0.000 1.112 75 L HN 0.395 nan 8.230 nan 0.000 0.465 76 K N 1.026 121.692 120.400 0.442 0.000 2.245 76 K HA 0.196 4.517 4.320 0.002 0.000 0.234 76 K C 0.524 177.160 176.600 0.060 0.000 1.021 76 K CA -0.844 55.543 56.287 0.166 0.000 0.898 76 K CB 1.321 33.856 32.500 0.059 0.000 1.163 76 K HN 0.341 nan 8.250 nan 0.000 0.459 77 E N 1.737 121.937 120.200 -0.002 0.000 2.097 77 E HA -0.244 4.107 4.350 0.002 0.000 0.196 77 E C 1.127 177.694 176.600 -0.054 0.000 1.000 77 E CA 2.004 58.392 56.400 -0.019 0.000 0.804 77 E CB -0.016 29.669 29.700 -0.025 0.000 0.740 77 E HN 0.578 nan 8.360 nan 0.000 0.454 78 E N -0.917 119.201 120.200 -0.137 0.000 2.130 78 E HA -0.211 4.140 4.350 0.002 0.000 0.196 78 E C 2.080 178.582 176.600 -0.163 0.000 0.998 78 E CA 1.804 58.091 56.400 -0.189 0.000 0.806 78 E CB -0.413 29.098 29.700 -0.315 0.000 0.738 78 E HN 0.598 nan 8.360 nan 0.000 0.459 79 H N -0.115 118.960 119.070 0.008 0.000 2.395 79 H HA 0.022 4.579 4.556 0.001 0.000 0.299 79 H C 1.982 177.315 175.328 0.008 0.000 1.070 79 H CA 1.023 57.078 56.048 0.011 0.000 1.356 79 H CB -0.028 29.745 29.762 0.019 0.000 1.401 79 H HN 0.042 nan 8.280 nan 0.000 0.524 80 L N 0.395 121.679 121.223 0.102 0.000 2.083 80 L HA -0.207 4.135 4.340 0.002 0.000 0.209 80 L C 2.309 179.193 176.870 0.024 0.000 1.083 80 L CA 1.249 56.118 54.840 0.047 0.000 0.752 80 L CB -0.428 41.644 42.059 0.022 0.000 0.899 80 L HN 0.356 nan 8.230 nan 0.000 0.433 81 Q N -0.315 119.491 119.800 0.010 0.000 2.084 81 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 81 Q C 2.323 178.330 176.000 0.011 0.000 0.978 81 Q CA 1.631 57.434 55.803 0.000 0.000 0.844 81 Q CB -0.181 28.548 28.738 -0.015 0.000 0.898 81 Q HN 0.496 nan 8.270 nan 0.000 0.426 82 M N -0.155 119.458 119.600 0.022 0.000 2.159 82 M HA -0.173 4.308 4.480 0.002 0.000 0.263 82 M C 2.038 178.361 176.300 0.039 0.000 1.063 82 M CA 1.004 56.324 55.300 0.033 0.000 1.110 82 M CB -0.206 32.426 32.600 0.054 0.000 1.374 82 M HN 0.176 nan 8.290 nan 0.000 0.411 83 L N 0.069 121.319 121.223 0.045 0.000 2.056 83 L HA -0.117 4.224 4.340 0.002 0.000 0.207 83 L C 2.496 179.385 176.870 0.032 0.000 1.078 83 L CA 1.802 56.667 54.840 0.043 0.000 0.749 83 L CB -0.533 41.552 42.059 0.043 0.000 0.901 83 L HN 0.100 nan 8.230 nan 0.000 0.433 84 R N -0.226 120.287 120.500 0.020 0.000 2.081 84 R HA -0.203 4.138 4.340 0.002 0.000 0.235 84 R C 2.254 178.563 176.300 0.015 0.000 1.131 84 R CA 1.583 57.691 56.100 0.012 0.000 0.960 84 R CB -0.395 29.906 30.300 0.002 0.000 0.856 84 R HN 0.385 nan 8.270 nan 0.000 0.436 85 E N -0.163 120.047 120.200 0.016 0.000 2.077 85 E HA -0.164 4.187 4.350 0.002 0.000 0.193 85 E C 1.718 178.333 176.600 0.023 0.000 0.989 85 E CA 1.199 57.609 56.400 0.016 0.000 0.800 85 E CB -0.389 29.319 29.700 0.014 0.000 0.746 85 E HN 0.259 nan 8.360 nan 0.000 0.452 86 L N 0.538 121.780 121.223 0.031 0.000 2.046 86 L HA -0.142 4.199 4.340 0.002 0.000 0.208 86 L C 2.124 179.022 176.870 0.047 0.000 1.077 86 L CA 2.389 57.253 54.840 0.040 0.000 0.747 86 L CB -0.902 41.185 42.059 0.048 0.000 0.896 86 L HN 0.249 nan 8.230 nan 0.000 0.432 87 S N -1.598 114.130 115.700 0.047 0.000 2.555 87 S HA -0.117 4.355 4.470 0.002 0.000 0.230 87 S C 1.712 176.339 174.600 0.046 0.000 0.978 87 S CA 0.579 58.813 58.200 0.057 0.000 0.934 87 S CB -0.638 62.592 63.200 0.050 0.000 0.766 87 S HN 0.587 nan 8.310 nan 0.000 0.533 88 K N 0.780 121.199 120.400 0.033 0.000 2.296 88 K HA 0.091 4.412 4.320 0.002 0.000 0.200 88 K C 1.871 178.492 176.600 0.034 0.000 1.048 88 K CA 1.031 57.334 56.287 0.026 0.000 0.966 88 K CB 0.021 32.531 32.500 0.017 0.000 0.754 88 K HN 0.543 nan 8.250 nan 0.000 0.466 89 E N 0.462 120.686 120.200 0.041 0.000 2.244 89 E HA 0.005 4.357 4.350 0.002 0.000 0.196 89 E C 0.451 177.084 176.600 0.056 0.000 0.939 89 E CA 0.363 56.788 56.400 0.042 0.000 0.884 89 E CB 1.003 30.725 29.700 0.036 0.000 0.850 89 E HN 0.073 nan 8.360 nan 0.000 0.481 90 V N -1.237 118.719 119.914 0.070 0.000 3.102 90 V HA 0.550 4.671 4.120 0.002 0.000 0.312 90 V C -3.001 173.167 176.094 0.122 0.000 1.135 90 V CA -2.959 59.393 62.300 0.086 0.000 1.022 90 V CB 1.730 33.603 31.823 0.083 0.000 1.056 90 V HN -0.174 nan 8.190 nan 0.000 0.436 91 P HA 0.515 nan 4.420 nan 0.000 0.280 91 P C -0.989 176.438 177.300 0.211 0.000 1.244 91 P CA -0.195 63.043 63.100 0.230 0.000 0.784 91 P CB 1.279 33.073 31.700 0.157 0.000 0.913 92 V N 3.733 123.813 119.914 0.277 0.000 2.709 92 V HA 0.377 4.498 4.120 0.002 0.000 0.308 92 V C -0.287 175.971 176.094 0.273 0.000 1.062 92 V CA -0.725 61.705 62.300 0.217 0.000 0.901 92 V CB 2.538 34.448 31.823 0.145 0.000 1.003 92 V HN 0.183 nan 8.190 nan 0.000 0.425 93 V N 4.262 124.321 119.914 0.241 0.000 2.376 93 V HA 0.479 4.600 4.120 0.002 0.000 0.287 93 V C -0.320 175.899 176.094 0.208 0.000 1.015 93 V CA -0.446 62.003 62.300 0.249 0.000 0.834 93 V CB 1.500 33.515 31.823 0.320 0.000 1.001 93 V HN 0.869 nan 8.190 nan 0.000 0.428 94 Q N 3.690 123.545 119.800 0.092 0.000 2.316 94 Q HA 0.833 5.174 4.340 0.002 0.000 0.264 94 Q C -1.003 174.905 176.000 -0.154 0.000 0.987 94 Q CA -0.440 55.365 55.803 0.003 0.000 0.852 94 Q CB 2.163 30.879 28.738 -0.037 0.000 1.287 94 Q HN 0.881 nan 8.270 nan 0.000 0.448 95 A N 3.900 126.554 122.820 -0.275 0.000 2.547 95 A HA 0.470 4.792 4.320 0.002 0.000 0.297 95 A C -1.342 176.084 177.584 -0.264 0.000 1.056 95 A CA -0.490 51.250 52.037 -0.495 0.000 0.688 95 A CB 0.786 19.147 19.000 -1.065 0.000 1.282 95 A HN 0.709 nan 8.150 nan 0.000 0.400 96 Y N 0.906 121.018 120.300 -0.313 0.000 2.511 96 Y HA 0.222 4.772 4.550 0.001 0.000 0.279 96 Y C 0.896 176.657 175.900 -0.231 0.000 1.157 96 Y CA 0.183 58.143 58.100 -0.233 0.000 1.300 96 Y CB 0.321 38.681 38.460 -0.166 0.000 1.052 96 Y HN 0.666 nan 8.280 nan 0.000 0.529 97 N N -0.874 117.732 118.700 -0.157 0.000 2.503 97 N HA 0.072 4.813 4.740 0.002 0.000 0.287 97 N C -1.413 173.939 175.510 -0.264 0.000 1.096 97 N CA -0.221 52.767 53.050 -0.103 0.000 0.936 97 N CB 0.515 38.986 38.487 -0.025 0.000 1.570 97 N HN -0.140 nan 8.380 nan 0.000 0.504 98 F N 1.245 121.213 119.950 0.030 0.000 2.730 98 F HA 0.172 4.700 4.527 0.002 0.000 0.295 98 F C 1.263 177.077 175.800 0.023 0.000 1.143 98 F CA -0.285 57.545 58.000 -0.284 0.000 1.367 98 F CB 0.138 39.026 39.000 -0.185 0.000 0.970 98 F HN 0.262 nan 8.300 nan 0.000 0.514 99 S N -0.747 115.170 115.700 0.362 0.000 2.617 99 S HA 0.362 4.834 4.470 0.002 0.000 0.283 99 S C 1.294 176.116 174.600 0.370 0.000 1.189 99 S CA -0.834 57.572 58.200 0.343 0.000 1.036 99 S CB 1.392 64.770 63.200 0.296 0.000 1.014 99 S HN 0.037 nan 8.310 nan 0.000 0.522 100 I N 2.266 123.013 120.570 0.294 0.000 2.179 100 I HA -0.047 4.124 4.170 0.002 0.000 0.242 100 I C 2.657 178.837 176.117 0.105 0.000 1.088 100 I CA 1.869 63.282 61.300 0.189 0.000 1.357 100 I CB -2.297 35.776 38.000 0.121 0.000 1.051 100 I HN 0.937 nan 8.210 nan 0.000 0.409 101 G N 1.490 110.357 108.800 0.112 0.000 2.446 101 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 101 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 101 G C 1.677 176.502 174.900 -0.125 0.000 1.168 101 G CA 0.355 45.493 45.100 0.065 0.000 0.771 101 G HN 0.211 nan 8.290 nan 0.000 0.551 102 I N 1.554 121.921 120.570 -0.339 0.000 2.226 102 I HA -0.116 4.055 4.170 0.002 0.000 0.245 102 I C 2.204 178.273 176.117 -0.080 0.000 1.100 102 I CA 1.001 62.128 61.300 -0.289 0.000 1.374 102 I CB -0.856 36.962 38.000 -0.304 0.000 1.057 102 I HN 0.211 nan 8.210 nan 0.000 0.413 103 N N 0.394 119.093 118.700 -0.002 0.000 2.331 103 N HA -0.071 4.670 4.740 0.002 0.000 0.180 103 N C 1.963 177.491 175.510 0.031 0.000 1.019 103 N CA 0.799 53.868 53.050 0.032 0.000 0.881 103 N CB 0.327 38.874 38.487 0.099 0.000 0.972 103 N HN 0.192 nan 8.380 nan 0.000 0.435 104 V N 1.837 121.765 119.914 0.023 0.000 2.323 104 V HA -0.117 4.004 4.120 0.002 0.000 0.244 104 V C 2.421 178.571 176.094 0.094 0.000 1.041 104 V CA 1.042 63.370 62.300 0.046 0.000 1.025 104 V CB -0.366 31.433 31.823 -0.041 0.000 0.656 104 V HN 0.204 nan 8.190 nan 0.000 0.451 105 L N 0.605 121.841 121.223 0.022 0.000 2.093 105 L HA -0.192 4.150 4.340 0.002 0.000 0.208 105 L C 2.702 179.657 176.870 0.142 0.000 1.085 105 L CA 1.980 56.859 54.840 0.066 0.000 0.755 105 L CB -0.698 41.380 42.059 0.031 0.000 0.904 105 L HN 0.474 nan 8.230 nan 0.000 0.435 106 K N 0.845 121.297 120.400 0.086 0.000 2.063 106 K HA -0.273 4.048 4.320 0.002 0.000 0.208 106 K C 2.221 178.879 176.600 0.096 0.000 1.048 106 K CA 1.788 58.117 56.287 0.071 0.000 0.928 106 K CB -0.418 32.095 32.500 0.022 0.000 0.713 106 K HN 0.204 nan 8.250 nan 0.000 0.442 107 R N -0.068 120.506 120.500 0.124 0.000 2.081 107 R HA -0.105 4.236 4.340 0.002 0.000 0.235 107 R C 1.936 178.277 176.300 0.068 0.000 1.131 107 R CA 1.428 57.581 56.100 0.088 0.000 0.960 107 R CB -0.307 30.051 30.300 0.096 0.000 0.856 107 R HN 0.213 nan 8.270 nan 0.000 0.436 108 F N 0.876 120.824 119.950 -0.003 0.000 2.234 108 F HA -0.048 4.479 4.527 0.001 0.000 0.299 108 F C 1.989 177.785 175.800 -0.006 0.000 1.087 108 F CA 1.026 59.020 58.000 -0.009 0.000 1.340 108 F CB -0.151 38.846 39.000 -0.005 0.000 1.031 108 F HN -0.007 nan 8.300 nan 0.000 0.500 109 L N -1.349 119.990 121.223 0.192 0.000 2.156 109 L HA -0.173 4.169 4.340 0.002 0.000 0.208 109 L C 2.384 179.315 176.870 0.102 0.000 1.095 109 L CA 0.864 55.801 54.840 0.161 0.000 0.770 109 L CB -0.754 41.419 42.059 0.191 0.000 0.914 109 L HN 0.005 nan 8.230 nan 0.000 0.439 110 S N -0.443 115.291 115.700 0.056 0.000 2.382 110 S HA -0.149 4.322 4.470 0.002 0.000 0.228 110 S C 1.856 176.445 174.600 -0.018 0.000 1.027 110 S CA 1.139 59.350 58.200 0.018 0.000 0.991 110 S CB -0.107 63.090 63.200 -0.005 0.000 0.823 110 S HN 0.416 nan 8.310 nan 0.000 0.469 111 E N 0.853 121.017 120.200 -0.059 0.000 2.076 111 E HA 0.051 4.402 4.350 0.002 0.000 0.190 111 E C 2.125 178.662 176.600 -0.105 0.000 0.979 111 E CA 0.378 56.718 56.400 -0.101 0.000 0.807 111 E CB -0.549 29.047 29.700 -0.173 0.000 0.761 111 E HN 0.345 nan 8.360 nan 0.000 0.454 112 L N 0.875 122.034 121.223 -0.106 0.000 2.083 112 L HA -0.089 4.252 4.340 0.002 0.000 0.209 112 L C 2.336 179.066 176.870 -0.233 0.000 1.083 112 L CA 1.075 55.789 54.840 -0.209 0.000 0.752 112 L CB -0.380 41.523 42.059 -0.261 0.000 0.899 112 L HN -0.047 nan 8.230 nan 0.000 0.433 113 V N -0.661 119.224 119.914 -0.048 0.000 2.490 113 V HA -0.289 3.832 4.120 0.002 0.000 0.250 113 V C 2.480 178.578 176.094 0.007 0.000 1.061 113 V CA 1.895 64.243 62.300 0.079 0.000 1.064 113 V CB -0.362 31.578 31.823 0.195 0.000 0.670 113 V HN 0.555 nan 8.190 nan 0.000 0.461 114 K N -0.740 119.642 120.400 -0.031 0.000 2.097 114 K HA -0.077 4.244 4.320 0.002 0.000 0.205 114 K C 1.879 178.443 176.600 -0.059 0.000 1.050 114 K CA 1.494 57.761 56.287 -0.032 0.000 0.938 114 K CB -0.180 32.297 32.500 -0.039 0.000 0.718 114 K HN 0.440 nan 8.250 nan 0.000 0.442 115 V N 1.256 121.099 119.914 -0.119 0.000 2.591 115 V HA -0.084 4.037 4.120 0.002 0.000 0.249 115 V C 1.380 177.354 176.094 -0.199 0.000 1.053 115 V CA 1.142 63.353 62.300 -0.149 0.000 1.068 115 V CB -0.214 31.492 31.823 -0.195 0.000 0.689 115 V HN 0.238 nan 8.190 nan 0.000 0.462 116 L N 1.263 122.311 121.223 -0.292 0.000 3.084 116 L HA 0.233 4.574 4.340 0.002 0.000 0.238 116 L C 1.892 178.758 176.870 -0.006 0.000 1.327 116 L CA -0.021 54.571 54.840 -0.414 0.000 1.094 116 L CB -0.229 41.261 42.059 -0.949 0.000 1.477 116 L HN 0.429 nan 8.230 nan 0.000 0.514 117 E N 0.390 120.625 120.200 0.058 0.000 2.110 117 E HA -0.251 4.100 4.350 0.002 0.000 0.193 117 E C 0.923 177.633 176.600 0.184 0.000 0.988 117 E CA 1.592 58.061 56.400 0.115 0.000 0.804 117 E CB -0.066 29.678 29.700 0.073 0.000 0.745 117 E HN 0.591 nan 8.360 nan 0.000 0.458 118 D N -0.422 120.128 120.400 0.250 0.000 2.328 118 D HA -0.045 4.596 4.640 0.002 0.000 0.221 118 D C -0.597 175.911 176.300 0.346 0.000 1.072 118 D CA -0.346 53.804 54.000 0.250 0.000 0.850 118 D CB -0.252 40.663 40.800 0.191 0.000 0.922 118 D HN 0.141 nan 8.370 nan 0.000 0.516 119 W N 1.870 123.236 121.300 0.109 0.000 2.376 119 W HA 0.338 4.998 4.660 0.000 0.000 0.322 119 W C 0.417 177.018 176.519 0.138 0.000 1.160 119 W CA -0.935 56.495 57.345 0.141 0.000 1.218 119 W CB 0.525 30.118 29.460 0.220 0.000 1.205 119 W HN -0.198 nan 8.180 nan 0.000 0.559 120 D N 1.452 122.017 120.400 0.275 0.000 2.382 120 D HA 0.294 4.935 4.640 0.002 0.000 0.245 120 D C -0.485 175.893 176.300 0.130 0.000 1.120 120 D CA 0.160 54.255 54.000 0.157 0.000 0.890 120 D CB 1.403 42.256 40.800 0.088 0.000 1.201 120 D HN -0.026 nan 8.370 nan 0.000 0.433 121 V N 1.377 121.297 119.914 0.010 0.000 2.686 121 V HA 0.413 4.534 4.120 0.002 0.000 0.306 121 V C -0.092 175.932 176.094 -0.116 0.000 1.065 121 V CA -0.828 61.364 62.300 -0.179 0.000 0.894 121 V CB 2.261 33.877 31.823 -0.345 0.000 1.004 121 V HN 0.449 nan 8.190 nan 0.000 0.424 122 E N 3.537 123.668 120.200 -0.116 0.000 2.416 122 E HA 0.691 5.042 4.350 0.002 0.000 0.273 122 E C -1.547 175.031 176.600 -0.037 0.000 0.935 122 E CA -0.940 55.438 56.400 -0.038 0.000 0.784 122 E CB 3.395 33.146 29.700 0.086 0.000 1.301 122 E HN 0.516 nan 8.360 nan 0.000 0.454 123 I N 1.211 121.781 120.570 -0.001 0.000 2.474 123 I HA 0.328 4.499 4.170 0.002 0.000 0.294 123 I C -0.838 175.344 176.117 0.108 0.000 1.005 123 I CA -1.034 60.290 61.300 0.040 0.000 1.113 123 I CB 2.000 40.020 38.000 0.034 0.000 1.289 123 I HN 0.122 nan 8.210 nan 0.000 0.436 124 V N 5.146 125.131 119.914 0.118 0.000 2.409 124 V HA 0.394 4.515 4.120 0.002 0.000 0.291 124 V C -0.501 175.622 176.094 0.049 0.000 1.020 124 V CA -0.568 61.800 62.300 0.114 0.000 0.848 124 V CB 1.495 33.371 31.823 0.088 0.000 0.990 124 V HN 0.846 nan 8.190 nan 0.000 0.430 125 E N 2.589 122.799 120.200 0.016 0.000 2.238 125 E HA 0.807 5.158 4.350 0.002 0.000 0.267 125 E C -0.978 175.562 176.600 -0.101 0.000 0.887 125 E CA -0.665 55.651 56.400 -0.140 0.000 0.769 125 E CB 2.139 31.779 29.700 -0.100 0.000 1.187 125 E HN 0.443 nan 8.360 nan 0.000 0.416 126 T N 2.107 116.521 114.554 -0.232 0.000 2.879 126 T HA 0.508 4.859 4.350 0.002 0.000 0.290 126 T C -1.227 173.285 174.700 -0.313 0.000 0.993 126 T CA -0.718 61.288 62.100 -0.158 0.000 0.975 126 T CB 0.642 69.430 68.868 -0.132 0.000 0.981 126 T HN 0.531 nan 8.240 nan 0.000 0.439 127 H N 0.170 119.189 119.070 -0.085 0.000 2.946 127 H HA 0.458 5.015 4.556 0.002 0.000 0.365 127 H C -0.120 175.151 175.328 -0.094 0.000 1.197 127 H CA -0.974 55.037 56.048 -0.061 0.000 1.131 127 H CB 0.866 30.548 29.762 -0.133 0.000 1.849 127 H HN 0.885 nan 8.280 nan 0.000 0.555 128 H N -0.721 118.417 119.070 0.115 0.000 2.983 128 H HA 0.006 4.564 4.556 0.003 0.000 0.361 128 H C 1.274 176.544 175.328 -0.097 0.000 1.145 128 H CA 0.034 56.080 56.048 -0.003 0.000 1.404 128 H CB 0.945 30.742 29.762 0.058 0.000 1.356 128 H HN 0.746 nan 8.280 nan 0.000 0.612 129 R N 0.812 121.159 120.500 -0.255 0.000 2.159 129 R HA -0.132 4.209 4.340 0.002 0.000 0.237 129 R C 0.366 176.449 176.300 -0.362 0.000 1.131 129 R CA 1.712 57.581 56.100 -0.386 0.000 0.982 129 R CB -0.351 29.623 30.300 -0.544 0.000 0.868 129 R HN 0.531 nan 8.270 nan 0.000 0.453 130 F N 1.395 121.396 119.950 0.086 0.000 2.765 130 F HA 0.263 4.791 4.527 0.002 0.000 0.302 130 F C 0.794 176.567 175.800 -0.044 0.000 1.111 130 F CA -0.597 57.447 58.000 0.073 0.000 1.359 130 F CB -0.149 38.969 39.000 0.196 0.000 1.097 130 F HN -0.111 nan 8.300 nan 0.000 0.577 131 K N 1.966 122.258 120.400 -0.180 0.000 2.436 131 K HA -0.011 4.310 4.320 0.002 0.000 0.282 131 K C 0.953 177.493 176.600 -0.100 0.000 1.044 131 K CA 0.103 56.249 56.287 -0.235 0.000 1.028 131 K CB 0.567 32.787 32.500 -0.466 0.000 0.919 131 K HN 0.177 nan 8.250 nan 0.000 0.474 132 K N 1.996 122.365 120.400 -0.053 0.000 2.167 132 K HA -0.066 4.256 4.320 0.002 0.000 0.203 132 K C 0.059 176.617 176.600 -0.071 0.000 1.052 132 K CA 0.937 57.201 56.287 -0.039 0.000 0.956 132 K CB 0.076 32.564 32.500 -0.021 0.000 0.735 132 K HN 0.706 nan 8.250 nan 0.000 0.451 133 D N 0.458 120.790 120.400 -0.114 0.000 2.193 133 D HA 0.385 5.027 4.640 0.002 0.000 0.244 133 D C -0.957 175.262 176.300 -0.135 0.000 1.064 133 D CA -0.562 53.364 54.000 -0.124 0.000 0.845 133 D CB 1.793 42.499 40.800 -0.157 0.000 1.148 133 D HN -0.023 nan 8.370 nan 0.000 0.464 134 A N 3.183 125.946 122.820 -0.095 0.000 2.398 134 A HA 0.647 4.968 4.320 0.002 0.000 0.301 134 A C -2.522 175.028 177.584 -0.056 0.000 1.041 134 A CA -1.107 50.884 52.037 -0.076 0.000 0.711 134 A CB 1.158 20.125 19.000 -0.055 0.000 1.240 134 A HN 0.578 nan 8.150 nan 0.000 0.420 135 P HA 0.381 nan 4.420 nan 0.000 0.274 135 P C 0.306 177.567 177.300 -0.066 0.000 1.246 135 P CA -0.203 62.877 63.100 -0.035 0.000 0.795 135 P CB 0.749 32.442 31.700 -0.012 0.000 1.006 136 S N -0.689 114.983 115.700 -0.047 0.000 2.566 136 S HA 0.137 4.608 4.470 0.002 0.000 0.280 136 S C 1.660 176.212 174.600 -0.080 0.000 1.343 136 S CA 0.035 58.171 58.200 -0.107 0.000 1.036 136 S CB 0.157 63.370 63.200 0.022 0.000 0.866 136 S HN 0.671 nan 8.310 nan 0.000 0.526 137 G N 1.241 109.906 108.800 -0.225 0.000 2.442 137 G HA2 -0.169 3.792 3.960 0.002 0.000 0.219 137 G HA3 -0.169 3.792 3.960 0.002 0.000 0.219 137 G C 1.266 176.191 174.900 0.042 0.000 1.141 137 G CA 1.177 46.126 45.100 -0.252 0.000 0.763 137 G HN 0.761 nan 8.290 nan 0.000 0.554 138 T N 1.498 116.041 114.554 -0.017 0.000 2.788 138 T HA 0.031 4.382 4.350 0.002 0.000 0.268 138 T C 2.815 177.433 174.700 -0.137 0.000 1.044 138 T CA 1.439 63.460 62.100 -0.132 0.000 1.139 138 T CB -0.324 68.321 68.868 -0.372 0.000 0.867 138 T HN 0.384 nan 8.240 nan 0.000 0.454 139 A N 1.123 123.963 122.820 0.033 0.000 1.902 139 A HA -0.023 4.298 4.320 0.002 0.000 0.217 139 A C 2.266 179.880 177.584 0.050 0.000 1.181 139 A CA 1.204 53.309 52.037 0.113 0.000 0.623 139 A CB -0.752 18.362 19.000 0.190 0.000 0.818 139 A HN 0.526 nan 8.150 nan 0.000 0.443 140 I N -0.910 119.691 120.570 0.051 0.000 2.226 140 I HA -0.227 3.944 4.170 0.002 0.000 0.245 140 I C 2.428 178.573 176.117 0.047 0.000 1.100 140 I CA 1.168 62.501 61.300 0.055 0.000 1.374 140 I CB -0.271 37.786 38.000 0.094 0.000 1.057 140 I HN 0.392 nan 8.210 nan 0.000 0.413 141 L N 0.794 122.048 121.223 0.053 0.000 2.017 141 L HA -0.198 4.143 4.340 0.002 0.000 0.208 141 L C 2.298 179.163 176.870 -0.009 0.000 1.073 141 L CA 1.890 56.735 54.840 0.007 0.000 0.745 141 L CB -0.490 41.566 42.059 -0.004 0.000 0.894 141 L HN 0.128 nan 8.230 nan 0.000 0.432 142 L N -0.713 120.503 121.223 -0.013 0.000 2.046 142 L HA -0.213 4.128 4.340 0.002 0.000 0.208 142 L C 2.588 179.465 176.870 0.012 0.000 1.077 142 L CA 1.666 56.506 54.840 0.000 0.000 0.747 142 L CB -0.705 41.356 42.059 0.003 0.000 0.896 142 L HN 0.425 nan 8.230 nan 0.000 0.432 143 E N -0.231 119.974 120.200 0.009 0.000 2.085 143 E HA -0.272 4.080 4.350 0.002 0.000 0.194 143 E C 2.340 178.943 176.600 0.006 0.000 0.994 143 E CA 1.534 57.936 56.400 0.003 0.000 0.801 143 E CB 0.030 29.731 29.700 0.000 0.000 0.743 143 E HN 0.324 nan 8.360 nan 0.000 0.453 144 S N -0.417 115.286 115.700 0.004 0.000 2.368 144 S HA -0.120 4.351 4.470 0.002 0.000 0.224 144 S C 2.017 176.619 174.600 0.002 0.000 1.029 144 S CA 1.176 59.375 58.200 -0.002 0.000 0.988 144 S CB -0.254 62.939 63.200 -0.012 0.000 0.838 144 S HN 0.428 nan 8.310 nan 0.000 0.462 145 A N 1.219 124.044 122.820 0.008 0.000 1.972 145 A HA 0.070 4.392 4.320 0.002 0.000 0.219 145 A C 2.057 179.663 177.584 0.037 0.000 1.169 145 A CA 1.281 53.330 52.037 0.020 0.000 0.635 145 A CB -0.693 18.326 19.000 0.030 0.000 0.810 145 A HN 0.595 nan 8.150 nan 0.000 0.446 146 L N -1.159 120.089 121.223 0.042 0.000 2.465 146 L HA 0.093 4.435 4.340 0.002 0.000 0.224 146 L C 1.791 178.686 176.870 0.042 0.000 1.145 146 L CA 0.549 55.424 54.840 0.058 0.000 0.834 146 L CB -0.446 41.639 42.059 0.042 0.000 0.944 146 L HN 0.579 nan 8.230 nan 0.000 0.451 147 G N 1.147 109.961 108.800 0.024 0.000 2.153 147 G HA2 -0.306 3.655 3.960 0.002 0.000 0.252 147 G HA3 -0.306 3.655 3.960 0.002 0.000 0.252 147 G C 0.173 175.083 174.900 0.016 0.000 0.994 147 G CA 0.859 45.969 45.100 0.017 0.000 0.698 147 G HN 0.552 nan 8.290 nan 0.000 0.521 148 K N -2.009 118.399 120.400 0.015 0.000 2.607 148 K HA 0.663 4.985 4.320 0.002 0.000 0.287 148 K C -0.666 175.936 176.600 0.002 0.000 0.996 148 K CA -0.416 55.877 56.287 0.011 0.000 0.876 148 K CB 0.716 33.227 32.500 0.019 0.000 1.496 148 K HN 0.382 nan 8.250 nan 0.000 0.415 149 S N 0.710 116.409 115.700 -0.001 0.000 2.531 149 S HA 0.388 4.859 4.470 0.002 0.000 0.279 149 S C -0.588 174.003 174.600 -0.016 0.000 1.305 149 S CA -0.381 57.813 58.200 -0.009 0.000 1.058 149 S CB 0.214 63.409 63.200 -0.008 0.000 0.899 149 S HN 0.356 nan 8.310 nan 0.000 0.493 150 V N 7.004 126.900 119.914 -0.031 0.000 2.841 150 V HA 0.424 4.545 4.120 0.002 0.000 0.310 150 V C -2.422 173.628 176.094 -0.074 0.000 1.090 150 V CA -1.968 60.305 62.300 -0.046 0.000 0.930 150 V CB 1.980 33.769 31.823 -0.056 0.000 1.014 150 V HN 0.715 nan 8.190 nan 0.000 0.425 151 P HA 0.257 nan 4.420 nan 0.000 0.263 151 P C -0.851 176.269 177.300 -0.300 0.000 1.195 151 P CA 0.411 63.393 63.100 -0.196 0.000 0.762 151 P CB 0.198 31.808 31.700 -0.149 0.000 0.799 152 I N 4.331 124.698 120.570 -0.337 0.000 2.378 152 I HA 0.259 4.431 4.170 0.002 0.000 0.291 152 I C 0.358 176.233 176.117 -0.403 0.000 0.992 152 I CA -0.697 60.439 61.300 -0.273 0.000 1.154 152 I CB 1.074 39.016 38.000 -0.097 0.000 1.315 152 I HN 0.315 nan 8.210 nan 0.000 0.448 153 H N 4.606 123.682 119.070 0.010 0.000 2.504 153 H HA 0.409 4.965 4.556 0.001 0.000 0.322 153 H C -0.782 174.548 175.328 0.002 0.000 1.055 153 H CA -0.603 55.446 56.048 0.002 0.000 1.231 153 H CB 1.783 31.544 29.762 -0.002 0.000 1.417 153 H HN 0.411 nan 8.280 nan 0.000 0.472 154 S N 4.247 120.002 115.700 0.091 0.000 2.498 154 S HA 0.297 4.769 4.470 0.002 0.000 0.324 154 S C 0.034 174.653 174.600 0.033 0.000 1.071 154 S CA -0.718 57.512 58.200 0.049 0.000 1.113 154 S CB 0.655 63.866 63.200 0.019 0.000 0.976 154 S HN 0.266 nan 8.310 nan 0.000 0.462 155 L N 3.671 124.906 121.223 0.020 0.000 2.307 155 L HA 0.533 4.874 4.340 0.002 0.000 0.282 155 L C 0.542 177.403 176.870 -0.014 0.000 1.051 155 L CA -0.076 54.762 54.840 -0.003 0.000 0.804 155 L CB 0.553 42.603 42.059 -0.015 0.000 1.197 155 L HN 0.401 nan 8.230 nan 0.000 0.431 156 R N 3.223 123.702 120.500 -0.035 0.000 2.415 156 R HA 0.573 4.914 4.340 0.002 0.000 0.292 156 R C -1.547 174.705 176.300 -0.080 0.000 1.295 156 R CA -0.388 55.673 56.100 -0.064 0.000 1.137 156 R CB 1.380 31.632 30.300 -0.080 0.000 1.135 156 R HN 0.316 nan 8.270 nan 0.000 0.560 157 V N 1.276 121.148 119.914 -0.070 0.000 2.577 157 V HA 0.509 4.630 4.120 0.002 0.000 0.303 157 V C 0.978 177.034 176.094 -0.063 0.000 1.042 157 V CA 0.013 62.273 62.300 -0.067 0.000 0.872 157 V CB 1.785 33.580 31.823 -0.046 0.000 0.998 157 V HN 0.960 nan 8.190 nan 0.000 0.423 158 G N 4.853 113.598 108.800 -0.092 0.000 2.651 158 G HA2 -0.191 3.770 3.960 0.002 0.000 0.315 158 G HA3 -0.191 3.770 3.960 0.002 0.000 0.315 158 G C 0.868 175.743 174.900 -0.041 0.000 1.258 158 G CA 0.536 45.593 45.100 -0.072 0.000 1.002 158 G HN 1.789 nan 8.290 nan 0.000 0.551 159 G N -1.033 107.780 108.800 0.021 0.000 3.899 159 G HA2 0.518 4.479 3.960 0.002 0.000 0.293 159 G HA3 0.518 4.479 3.960 0.002 0.000 0.293 159 G C 0.201 175.161 174.900 0.099 0.000 1.054 159 G CA 0.755 45.900 45.100 0.076 0.000 0.846 159 G HN 1.143 nan 8.290 nan 0.000 0.525 160 V N 1.969 121.941 119.914 0.098 0.000 2.475 160 V HA 0.024 4.145 4.120 0.002 0.000 0.292 160 V C -0.716 175.468 176.094 0.151 0.000 1.003 160 V CA -0.556 61.785 62.300 0.068 0.000 1.120 160 V CB 1.362 33.185 31.823 -0.000 0.000 0.937 160 V HN 0.158 nan 8.190 nan 0.000 0.476 161 P HA 0.009 nan 4.420 nan 0.000 0.215 161 P C 0.648 178.122 177.300 0.290 0.000 1.153 161 P CA 1.476 64.718 63.100 0.236 0.000 0.853 161 P CB 0.182 31.976 31.700 0.156 0.000 0.788 162 G N -0.603 108.226 108.800 0.047 0.000 1.834 162 G HA2 0.195 4.156 3.960 0.002 0.000 0.247 162 G HA3 0.195 4.156 3.960 0.002 0.000 0.247 162 G C -2.116 172.710 174.900 -0.123 0.000 1.691 162 G CA -0.621 44.336 45.100 -0.238 0.000 0.922 162 G HN -0.212 nan 8.290 nan 0.000 0.682 163 D N 0.848 121.041 120.400 -0.344 0.000 2.350 163 D HA 0.657 5.298 4.640 0.002 0.000 0.245 163 D C -0.528 175.551 176.300 -0.368 0.000 1.036 163 D CA -0.070 53.829 54.000 -0.168 0.000 0.848 163 D CB 1.651 42.371 40.800 -0.133 0.000 1.307 163 D HN 0.470 nan 8.370 nan 0.000 0.469 164 H N -0.901 118.227 119.070 0.097 0.000 2.667 164 H HA 0.590 5.147 4.556 0.001 0.000 0.353 164 H C -0.898 174.493 175.328 0.105 0.000 1.072 164 H CA -0.763 55.353 56.048 0.113 0.000 1.214 164 H CB 1.759 31.611 29.762 0.150 0.000 1.600 164 H HN -0.055 nan 8.280 nan 0.000 0.527 165 V N 3.672 123.687 119.914 0.168 0.000 2.531 165 V HA 0.323 4.444 4.120 0.002 0.000 0.301 165 V C -0.510 175.653 176.094 0.114 0.000 1.034 165 V CA -0.864 61.514 62.300 0.131 0.000 0.865 165 V CB 1.868 33.742 31.823 0.085 0.000 0.995 165 V HN 0.508 nan 8.190 nan 0.000 0.424 166 V N 5.437 125.417 119.914 0.111 0.000 2.350 166 V HA 0.425 4.546 4.120 0.002 0.000 0.276 166 V C -0.074 176.036 176.094 0.027 0.000 1.028 166 V CA -0.534 61.781 62.300 0.024 0.000 0.860 166 V CB 1.666 33.510 31.823 0.034 0.000 0.990 166 V HN 0.633 nan 8.190 nan 0.000 0.453 167 V N 5.979 125.856 119.914 -0.062 0.000 2.370 167 V HA 0.499 4.621 4.120 0.002 0.000 0.283 167 V C -0.509 175.535 176.094 -0.083 0.000 1.023 167 V CA -0.394 61.924 62.300 0.030 0.000 0.857 167 V CB 1.081 32.938 31.823 0.056 0.000 0.985 167 V HN 0.638 nan 8.190 nan 0.000 0.443 168 F N 2.543 122.607 119.950 0.190 0.000 2.436 168 F HA 0.795 5.324 4.527 0.004 0.000 0.340 168 F C 0.780 176.831 175.800 0.419 0.000 1.113 168 F CA -0.427 57.754 58.000 0.302 0.000 1.022 168 F CB 2.162 41.330 39.000 0.280 0.000 1.128 168 F HN 0.567 nan 8.300 nan 0.000 0.466 169 G N 2.372 111.477 108.800 0.508 0.000 2.662 169 G HA2 0.459 4.420 3.960 0.002 0.000 0.302 169 G HA3 0.459 4.420 3.960 0.002 0.000 0.302 169 G C -1.705 173.117 174.900 -0.129 0.000 1.389 169 G CA -0.536 44.677 45.100 0.189 0.000 0.998 169 G HN 0.459 nan 8.290 nan 0.000 0.502 170 N N 0.697 119.036 118.700 -0.601 0.000 2.531 170 N HA 0.403 5.145 4.740 0.002 0.000 0.290 170 N C 1.647 176.918 175.510 -0.399 0.000 1.257 170 N CA -1.169 51.429 53.050 -0.752 0.000 0.863 170 N CB 1.589 39.170 38.487 -1.510 0.000 1.320 170 N HN 0.144 nan 8.380 nan 0.000 0.538 171 I N 0.105 120.494 120.570 -0.301 0.000 2.264 171 I HA -0.109 4.063 4.170 0.002 0.000 0.248 171 I C 1.686 177.708 176.117 -0.158 0.000 1.111 171 I CA 1.609 62.802 61.300 -0.177 0.000 1.382 171 I CB -1.331 36.591 38.000 -0.129 0.000 1.060 171 I HN 0.672 nan 8.210 nan 0.000 0.418 172 G N 0.294 108.976 108.800 -0.197 0.000 3.044 172 G HA2 0.165 4.126 3.960 0.002 0.000 0.223 172 G HA3 0.165 4.126 3.960 0.002 0.000 0.223 172 G C 0.190 175.018 174.900 -0.120 0.000 1.123 172 G CA -0.021 45.002 45.100 -0.129 0.000 0.765 172 G HN 0.537 nan 8.290 nan 0.000 0.546 173 E N -1.275 118.804 120.200 -0.201 0.000 2.401 173 E HA 0.556 4.907 4.350 0.002 0.000 0.280 173 E C -1.767 174.781 176.600 -0.087 0.000 1.039 173 E CA -0.853 55.486 56.400 -0.101 0.000 0.814 173 E CB 1.130 30.836 29.700 0.011 0.000 1.275 173 E HN -0.101 nan 8.360 nan 0.000 0.448 174 T N 1.149 115.777 114.554 0.124 0.000 2.900 174 T HA 0.604 4.955 4.350 0.002 0.000 0.295 174 T C -0.756 174.151 174.700 0.345 0.000 1.044 174 T CA -0.573 61.675 62.100 0.248 0.000 0.995 174 T CB 0.896 69.851 68.868 0.144 0.000 1.072 174 T HN 0.384 nan 8.240 nan 0.000 0.473 175 I N 2.207 123.036 120.570 0.431 0.000 2.533 175 I HA 0.386 4.557 4.170 0.002 0.000 0.290 175 I C -0.376 175.935 176.117 0.322 0.000 1.056 175 I CA -0.687 60.799 61.300 0.309 0.000 1.057 175 I CB 2.160 40.277 38.000 0.196 0.000 1.240 175 I HN 0.519 nan 8.210 nan 0.000 0.423 176 E N 6.684 127.016 120.200 0.220 0.000 2.187 176 E HA 0.510 4.861 4.350 0.002 0.000 0.268 176 E C -1.127 175.577 176.600 0.174 0.000 0.896 176 E CA -0.776 55.742 56.400 0.198 0.000 0.766 176 E CB 2.690 32.471 29.700 0.135 0.000 1.142 176 E HN 0.302 nan 8.360 nan 0.000 0.408 177 I N 3.165 123.856 120.570 0.201 0.000 2.359 177 I HA 0.285 4.456 4.170 0.002 0.000 0.284 177 I C -0.130 176.080 176.117 0.156 0.000 1.018 177 I CA -0.488 60.915 61.300 0.171 0.000 1.173 177 I CB 0.890 39.019 38.000 0.215 0.000 1.326 177 I HN 0.396 nan 8.210 nan 0.000 0.462 178 K N 6.005 126.483 120.400 0.129 0.000 2.270 178 K HA 0.389 4.710 4.320 0.002 0.000 0.255 178 K C -1.067 175.627 176.600 0.157 0.000 0.936 178 K CA -0.528 55.837 56.287 0.131 0.000 0.809 178 K CB 1.894 34.442 32.500 0.080 0.000 1.131 178 K HN 0.606 nan 8.250 nan 0.000 0.427 179 H N 3.860 122.991 119.070 0.102 0.000 2.538 179 H HA 0.349 4.906 4.556 0.002 0.000 0.353 179 H C -1.500 173.889 175.328 0.101 0.000 1.109 179 H CA -0.717 55.390 56.048 0.099 0.000 1.192 179 H CB 1.609 31.445 29.762 0.123 0.000 1.555 179 H HN 0.680 nan 8.280 nan 0.000 0.518 180 R N 3.635 123.804 120.500 -0.551 0.000 2.476 180 R HA 0.570 4.911 4.340 0.002 0.000 0.305 180 R C -1.473 174.555 176.300 -0.453 0.000 0.965 180 R CA -0.749 55.151 56.100 -0.333 0.000 0.867 180 R CB 1.174 31.367 30.300 -0.179 0.000 1.176 180 R HN 0.598 nan 8.270 nan 0.000 0.447 181 A N 5.761 128.486 122.820 -0.157 0.000 2.350 181 A HA 0.238 4.559 4.320 0.002 0.000 0.293 181 A C 1.027 178.547 177.584 -0.106 0.000 1.231 181 A CA -0.512 51.467 52.037 -0.097 0.000 0.883 181 A CB -0.052 18.974 19.000 0.044 0.000 1.133 181 A HN 0.979 nan 8.150 nan 0.000 0.533 182 I N 1.818 122.309 120.570 -0.130 0.000 2.202 182 I HA -0.121 4.050 4.170 0.002 0.000 0.242 182 I C 1.332 177.405 176.117 -0.074 0.000 1.091 182 I CA 1.660 62.906 61.300 -0.090 0.000 1.368 182 I CB -0.042 37.910 38.000 -0.081 0.000 1.058 182 I HN 0.767 nan 8.210 nan 0.000 0.410 183 S N -1.191 114.444 115.700 -0.109 0.000 2.651 183 S HA 0.425 4.896 4.470 0.002 0.000 0.279 183 S C 0.402 174.914 174.600 -0.147 0.000 1.148 183 S CA -0.903 57.249 58.200 -0.080 0.000 0.837 183 S CB 1.953 65.117 63.200 -0.059 0.000 1.138 183 S HN 0.004 nan 8.310 nan 0.000 0.478 184 R N 0.031 120.515 120.500 -0.028 0.000 2.241 184 R HA -0.025 4.316 4.340 0.002 0.000 0.224 184 R C 1.581 177.863 176.300 -0.030 0.000 1.101 184 R CA 1.580 57.721 56.100 0.069 0.000 0.995 184 R CB -0.891 29.513 30.300 0.174 0.000 0.870 184 R HN 0.802 nan 8.270 nan 0.000 0.463 185 T N 0.307 114.819 114.554 -0.069 0.000 2.778 185 T HA -0.156 4.195 4.350 0.002 0.000 0.269 185 T C 1.782 176.426 174.700 -0.093 0.000 1.050 185 T CA 1.288 63.353 62.100 -0.058 0.000 1.137 185 T CB -0.241 68.599 68.868 -0.047 0.000 0.860 185 T HN 0.085 nan 8.240 nan 0.000 0.468 186 V N 0.789 120.573 119.914 -0.217 0.000 2.469 186 V HA -0.146 3.975 4.120 0.002 0.000 0.251 186 V C 1.889 177.909 176.094 -0.124 0.000 1.064 186 V CA 1.670 63.840 62.300 -0.217 0.000 1.066 186 V CB -0.666 30.974 31.823 -0.305 0.000 0.667 186 V HN 0.459 nan 8.190 nan 0.000 0.461 187 F N 0.674 120.670 119.950 0.077 0.000 2.293 187 F HA 0.153 4.681 4.527 0.002 0.000 0.297 187 F C 2.415 178.170 175.800 -0.075 0.000 1.089 187 F CA 0.968 59.019 58.000 0.085 0.000 1.377 187 F CB -1.400 37.673 39.000 0.123 0.000 1.051 187 F HN 0.198 nan 8.300 nan 0.000 0.511 188 A N 0.471 123.313 122.820 0.037 0.000 1.930 188 A HA -0.091 4.230 4.320 0.002 0.000 0.217 188 A C 2.251 179.844 177.584 0.016 0.000 1.175 188 A CA 1.377 53.381 52.037 -0.055 0.000 0.627 188 A CB -1.076 17.905 19.000 -0.033 0.000 0.815 188 A HN 0.361 nan 8.150 nan 0.000 0.443 189 I N -0.251 120.331 120.570 0.019 0.000 2.226 189 I HA -0.194 3.977 4.170 0.002 0.000 0.245 189 I C 2.690 178.847 176.117 0.067 0.000 1.100 189 I CA 1.087 62.399 61.300 0.019 0.000 1.374 189 I CB -0.542 37.471 38.000 0.021 0.000 1.057 189 I HN 0.392 nan 8.210 nan 0.000 0.413 190 G N 0.495 109.372 108.800 0.129 0.000 2.446 190 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 190 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 190 G C 1.861 176.782 174.900 0.035 0.000 1.168 190 G CA 0.842 46.079 45.100 0.228 0.000 0.771 190 G HN 0.492 nan 8.290 nan 0.000 0.551 191 A N 0.286 122.948 122.820 -0.262 0.000 1.933 191 A HA 0.051 4.372 4.320 0.002 0.000 0.218 191 A C 2.363 179.953 177.584 0.010 0.000 1.175 191 A CA 1.702 53.508 52.037 -0.386 0.000 0.628 191 A CB -0.399 18.404 19.000 -0.328 0.000 0.814 191 A HN 0.453 nan 8.150 nan 0.000 0.444 192 L N -0.215 121.004 121.223 -0.006 0.000 2.017 192 L HA -0.128 4.213 4.340 0.002 0.000 0.208 192 L C 2.244 179.043 176.870 -0.119 0.000 1.073 192 L CA 2.252 56.907 54.840 -0.308 0.000 0.745 192 L CB -0.452 41.254 42.059 -0.588 0.000 0.894 192 L HN 0.323 nan 8.230 nan 0.000 0.432 193 K N -0.490 119.926 120.400 0.027 0.000 2.063 193 K HA -0.171 4.150 4.320 0.002 0.000 0.208 193 K C 2.087 178.792 176.600 0.176 0.000 1.048 193 K CA 1.446 57.801 56.287 0.114 0.000 0.928 193 K CB -0.443 32.171 32.500 0.191 0.000 0.713 193 K HN 0.509 nan 8.250 nan 0.000 0.442 194 A N 1.442 124.412 122.820 0.250 0.000 1.902 194 A HA -0.123 4.199 4.320 0.002 0.000 0.217 194 A C 2.372 180.091 177.584 0.226 0.000 1.181 194 A CA 1.866 54.073 52.037 0.283 0.000 0.623 194 A CB -0.688 18.529 19.000 0.361 0.000 0.818 194 A HN 0.346 nan 8.150 nan 0.000 0.443 195 A N -0.317 122.588 122.820 0.142 0.000 1.933 195 A HA -0.156 4.166 4.320 0.002 0.000 0.218 195 A C 1.923 179.527 177.584 0.034 0.000 1.175 195 A CA 1.666 53.763 52.037 0.101 0.000 0.628 195 A CB -0.474 18.607 19.000 0.136 0.000 0.814 195 A HN 0.637 nan 8.150 nan 0.000 0.444 196 E N -1.470 118.733 120.200 0.005 0.000 2.107 196 E HA -0.110 4.241 4.350 0.002 0.000 0.191 196 E C 1.697 178.331 176.600 0.056 0.000 0.982 196 E CA 1.002 57.400 56.400 -0.003 0.000 0.809 196 E CB -0.244 29.450 29.700 -0.010 0.000 0.756 196 E HN 0.702 nan 8.360 nan 0.000 0.459 197 F N 1.564 121.486 119.950 -0.046 0.000 2.095 197 F HA -0.224 4.304 4.527 0.002 0.000 0.298 197 F C 1.884 177.608 175.800 -0.126 0.000 1.104 197 F CA 1.406 59.358 58.000 -0.080 0.000 1.232 197 F CB -0.125 38.816 39.000 -0.099 0.000 0.987 197 F HN -0.075 nan 8.300 nan 0.000 0.475 198 L N 0.106 121.347 121.223 0.030 0.000 2.131 198 L HA -0.127 4.214 4.340 0.002 0.000 0.210 198 L C 0.764 177.543 176.870 -0.153 0.000 1.092 198 L CA 0.088 54.867 54.840 -0.103 0.000 0.759 198 L CB -0.692 41.400 42.059 0.056 0.000 0.903 198 L HN -0.155 nan 8.230 nan 0.000 0.435 199 V N 1.254 121.108 119.914 -0.100 0.000 2.539 199 V HA 0.035 4.157 4.120 0.002 0.000 0.300 199 V C 1.370 177.398 176.094 -0.110 0.000 1.019 199 V CA 1.334 63.587 62.300 -0.079 0.000 1.160 199 V CB 0.088 31.878 31.823 -0.056 0.000 0.901 199 V HN 0.685 nan 8.190 nan 0.000 0.481 200 G N 3.971 112.726 108.800 -0.077 0.000 2.179 200 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 200 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 200 G C 0.347 175.191 174.900 -0.094 0.000 0.977 200 G CA 0.073 45.131 45.100 -0.070 0.000 0.641 200 G HN 0.552 nan 8.290 nan 0.000 0.533 201 K N 1.166 121.474 120.400 -0.153 0.000 2.202 201 K HA 0.311 4.632 4.320 0.002 0.000 0.264 201 K C 0.228 176.822 176.600 -0.011 0.000 1.010 201 K CA -0.565 55.620 56.287 -0.170 0.000 0.940 201 K CB 0.521 32.753 32.500 -0.446 0.000 0.983 201 K HN 0.197 nan 8.250 nan 0.000 0.475 202 D N 2.265 122.713 120.400 0.081 0.000 2.378 202 D HA 0.102 4.744 4.640 0.002 0.000 0.238 202 D C -2.123 174.305 176.300 0.214 0.000 1.180 202 D CA -1.128 52.951 54.000 0.132 0.000 0.895 202 D CB 0.077 40.965 40.800 0.146 0.000 1.192 202 D HN 0.145 nan 8.370 nan 0.000 0.438 203 P HA 0.325 nan 4.420 nan 0.000 0.269 203 P C 0.051 177.435 177.300 0.141 0.000 1.215 203 P CA 0.028 63.218 63.100 0.149 0.000 0.780 203 P CB 0.662 32.412 31.700 0.083 0.000 0.898 204 G N 0.783 109.661 108.800 0.131 0.000 2.369 204 G HA2 0.238 4.199 3.960 0.002 0.000 0.307 204 G HA3 0.238 4.199 3.960 0.002 0.000 0.307 204 G C -1.584 173.315 174.900 -0.002 0.000 1.327 204 G CA -0.888 44.199 45.100 -0.022 0.000 0.963 204 G HN 0.311 nan 8.290 nan 0.000 0.590 205 M N 0.406 119.938 119.600 -0.114 0.000 2.157 205 M HA 0.481 4.962 4.480 0.002 0.000 0.354 205 M C -1.201 175.007 176.300 -0.153 0.000 1.170 205 M CA -0.312 54.971 55.300 -0.029 0.000 1.060 205 M CB 0.806 33.389 32.600 -0.029 0.000 1.615 205 M HN 0.481 nan 8.290 nan 0.000 0.460 206 Y N 0.363 120.717 120.300 0.091 0.000 2.393 206 Y HA 0.359 4.910 4.550 0.002 0.000 0.341 206 Y C 0.859 176.765 175.900 0.011 0.000 0.988 206 Y CA -0.768 57.387 58.100 0.093 0.000 1.078 206 Y CB 1.610 40.218 38.460 0.247 0.000 1.203 206 Y HN 0.709 nan 8.280 nan 0.000 0.453 207 S N 2.244 117.993 115.700 0.083 0.000 2.580 207 S HA 0.082 4.553 4.470 0.002 0.000 0.274 207 S C 0.735 175.313 174.600 -0.035 0.000 1.329 207 S CA -0.556 57.646 58.200 0.004 0.000 1.036 207 S CB 0.424 63.603 63.200 -0.036 0.000 0.919 207 S HN 0.674 nan 8.310 nan 0.000 0.515 208 F N 1.717 121.556 119.950 -0.185 0.000 2.269 208 F HA -0.037 4.490 4.527 0.002 0.000 0.301 208 F C 2.238 177.904 175.800 -0.223 0.000 1.082 208 F CA 1.765 59.633 58.000 -0.220 0.000 1.360 208 F CB -0.464 38.376 39.000 -0.268 0.000 1.041 208 F HN 0.956 nan 8.300 nan 0.000 0.512 209 E N 0.098 120.157 120.200 -0.236 0.000 2.110 209 E HA -0.234 4.117 4.350 0.002 0.000 0.193 209 E C 2.002 178.404 176.600 -0.331 0.000 0.988 209 E CA 1.587 57.825 56.400 -0.270 0.000 0.804 209 E CB -0.194 29.438 29.700 -0.114 0.000 0.745 209 E HN 0.586 nan 8.360 nan 0.000 0.458 210 E N -0.186 119.833 120.200 -0.302 0.000 2.106 210 E HA -0.144 4.208 4.350 0.002 0.000 0.192 210 E C 2.168 178.250 176.600 -0.863 0.000 0.984 210 E CA 1.076 57.273 56.400 -0.337 0.000 0.806 210 E CB 0.182 29.819 29.700 -0.104 0.000 0.750 210 E HN 0.161 nan 8.360 nan 0.000 0.458 211 V N 1.420 120.685 119.914 -1.082 0.000 2.343 211 V HA -0.255 3.866 4.120 0.002 0.000 0.247 211 V C 2.145 177.584 176.094 -1.092 0.000 1.051 211 V CA 1.574 63.025 62.300 -1.415 0.000 1.036 211 V CB -0.330 30.944 31.823 -0.916 0.000 0.654 211 V HN 0.283 nan 8.190 nan 0.000 0.451 212 I N -1.439 118.583 120.570 -0.914 0.000 2.928 212 I HA 0.013 4.184 4.170 0.002 0.000 0.266 212 I C -0.012 175.932 176.117 -0.289 0.000 1.234 212 I CA 0.210 61.165 61.300 -0.576 0.000 1.483 212 I CB -0.137 37.559 38.000 -0.507 0.000 1.097 212 I HN 0.233 nan 8.210 nan 0.000 0.455 213 F N 1.488 121.343 119.950 -0.158 0.000 2.184 213 F HA -0.065 4.463 4.527 0.002 0.000 0.319 213 F C 1.061 176.822 175.800 -0.064 0.000 1.088 213 F CA 0.616 58.575 58.000 -0.068 0.000 1.118 213 F CB -2.110 36.882 39.000 -0.013 0.000 1.600 213 F HN 0.376 nan 8.300 nan 0.000 0.769 214 G N 0.000 108.831 108.800 0.051 0.000 5.446 214 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 214 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 214 G CA 0.000 45.124 45.100 0.040 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925