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 3o92_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEEXDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.776 174.700 0.126 0.000 1.109 2 T CA 0.000 62.135 62.100 0.058 0.000 1.349 2 T CB 0.000 68.892 68.868 0.041 0.000 0.612 3 K N 0.988 121.448 120.400 0.101 0.000 2.303 3 K HA 0.912 5.234 4.320 0.002 0.000 0.233 3 K C -0.981 175.746 176.600 0.212 0.000 1.046 3 K CA -0.742 55.627 56.287 0.136 0.000 0.895 3 K CB 1.999 34.542 32.500 0.071 0.000 1.220 3 K HN 0.297 nan 8.250 nan 0.000 0.470 4 A N 1.332 124.265 122.820 0.188 0.000 2.343 4 A HA 0.491 4.813 4.320 0.002 0.000 0.308 4 A C -1.378 176.278 177.584 0.121 0.000 1.092 4 A CA -0.660 51.529 52.037 0.253 0.000 0.751 4 A CB 0.634 19.803 19.000 0.283 0.000 1.203 4 A HN 0.656 nan 8.150 nan 0.000 0.452 5 L N 3.965 125.260 121.223 0.121 0.000 2.289 5 L HA 0.561 4.903 4.340 0.002 0.000 0.285 5 L C -1.020 175.849 176.870 -0.003 0.000 1.049 5 L CA -0.680 54.166 54.840 0.010 0.000 0.804 5 L CB 0.645 42.678 42.059 -0.044 0.000 1.195 5 L HN 0.539 nan 8.230 nan 0.000 0.428 6 I N 3.996 124.517 120.570 -0.081 0.000 2.339 6 I HA 0.244 4.415 4.170 0.002 0.000 0.290 6 I C 0.087 176.101 176.117 -0.172 0.000 0.994 6 I CA -0.201 61.026 61.300 -0.122 0.000 1.191 6 I CB 1.177 39.069 38.000 -0.180 0.000 1.343 6 I HN 0.511 nan 8.210 nan 0.000 0.458 7 S N 7.631 123.189 115.700 -0.237 0.000 2.461 7 S HA 0.602 5.073 4.470 0.002 0.000 0.322 7 S C -0.383 174.162 174.600 -0.092 0.000 1.063 7 S CA -0.506 57.567 58.200 -0.212 0.000 1.120 7 S CB -0.040 62.899 63.200 -0.436 0.000 0.968 7 S HN 0.407 nan 8.310 nan 0.000 0.467 8 I N 4.411 124.940 120.570 -0.069 0.000 2.307 8 I HA 0.282 4.454 4.170 0.002 0.000 0.289 8 I C 0.001 176.070 176.117 -0.081 0.000 1.021 8 I CA -0.392 60.859 61.300 -0.083 0.000 1.224 8 I CB 0.952 38.898 38.000 -0.090 0.000 1.376 8 I HN 0.575 nan 8.210 nan 0.000 0.470 9 D N 3.822 124.154 120.400 -0.113 0.000 2.811 9 D HA -0.290 4.351 4.640 0.002 0.000 0.231 9 D C -0.110 176.146 176.300 -0.073 0.000 1.157 9 D CA 1.064 54.938 54.000 -0.209 0.000 0.716 9 D CB -1.065 39.333 40.800 -0.670 0.000 1.077 9 D HN 0.496 nan 8.370 nan 0.000 0.428 10 Y N 1.217 121.506 120.300 -0.019 0.000 2.724 10 Y HA 0.227 4.778 4.550 0.002 0.000 0.354 10 Y C 0.962 176.965 175.900 0.171 0.000 1.270 10 Y CA 0.258 58.400 58.100 0.069 0.000 1.902 10 Y CB -0.269 38.251 38.460 0.099 0.000 1.981 10 Y HN 0.015 nan 8.280 nan 0.000 0.428 11 T N -2.329 112.268 114.554 0.072 0.000 2.940 11 T HA 0.273 4.625 4.350 0.002 0.000 0.288 11 T C 1.040 175.789 174.700 0.081 0.000 1.045 11 T CA -0.855 61.332 62.100 0.144 0.000 1.018 11 T CB 1.452 70.466 68.868 0.244 0.000 1.151 11 T HN 0.268 nan 8.240 nan 0.000 0.529 12 E N 0.748 121.021 120.200 0.122 0.000 2.070 12 E HA -0.191 4.161 4.350 0.002 0.000 0.197 12 E C 1.509 178.110 176.600 0.002 0.000 1.004 12 E CA 1.570 58.033 56.400 0.105 0.000 0.805 12 E CB -0.348 29.414 29.700 0.103 0.000 0.744 12 E HN 0.654 nan 8.360 nan 0.000 0.451 13 D N -0.504 119.882 120.400 -0.023 0.000 2.218 13 D HA -0.105 4.537 4.640 0.002 0.000 0.204 13 D C 1.547 177.657 176.300 -0.316 0.000 0.976 13 D CA 0.702 54.600 54.000 -0.169 0.000 0.853 13 D CB -0.175 40.494 40.800 -0.217 0.000 0.939 13 D HN 0.157 nan 8.370 nan 0.000 0.481 14 F N -0.816 119.063 119.950 -0.118 0.000 2.698 14 F HA 0.045 4.574 4.527 0.002 0.000 0.295 14 F C 2.061 177.694 175.800 -0.278 0.000 1.124 14 F CA 0.130 58.021 58.000 -0.180 0.000 1.426 14 F CB 0.456 39.365 39.000 -0.152 0.000 1.120 14 F HN -0.174 nan 8.300 nan 0.000 0.583 15 V N -1.455 118.326 119.914 -0.222 0.000 2.996 15 V HA 0.379 4.501 4.120 0.002 0.000 0.235 15 V C 1.157 176.956 176.094 -0.492 0.000 1.205 15 V CA 0.214 62.201 62.300 -0.522 0.000 1.225 15 V CB -0.739 30.424 31.823 -1.101 0.000 0.995 15 V HN 0.024 nan 8.190 nan 0.000 0.484 16 A N 0.759 123.395 122.820 -0.307 0.000 2.425 16 A HA 0.120 4.442 4.320 0.002 0.000 0.242 16 A C 1.158 178.703 177.584 -0.065 0.000 1.077 16 A CA 0.190 52.189 52.037 -0.062 0.000 0.781 16 A CB -0.108 18.977 19.000 0.141 0.000 1.020 16 A HN 0.435 nan 8.150 nan 0.000 0.494 17 D N 0.949 121.338 120.400 -0.018 0.000 2.182 17 D HA -0.138 4.504 4.640 0.002 0.000 0.201 17 D C 1.929 178.212 176.300 -0.029 0.000 0.986 17 D CA 2.092 56.075 54.000 -0.029 0.000 0.847 17 D CB -0.102 40.694 40.800 -0.005 0.000 0.942 17 D HN 0.662 nan 8.370 nan 0.000 0.467 18 S N -0.094 115.598 115.700 -0.012 0.000 2.631 18 S HA 0.215 4.686 4.470 0.002 0.000 0.217 18 S C 1.106 175.687 174.600 -0.031 0.000 0.958 18 S CA -0.355 57.836 58.200 -0.016 0.000 0.920 18 S CB 0.100 63.300 63.200 -0.001 0.000 0.776 18 S HN 0.125 nan 8.310 nan 0.000 0.517 19 G N 1.257 110.026 108.800 -0.052 0.000 2.441 19 G HA2 0.250 4.212 3.960 0.002 0.000 0.243 19 G HA3 0.250 4.212 3.960 0.002 0.000 0.243 19 G C 0.438 175.275 174.900 -0.104 0.000 1.281 19 G CA -0.675 44.374 45.100 -0.085 0.000 0.854 19 G HN 0.380 nan 8.290 nan 0.000 0.560 20 K N 0.422 120.754 120.400 -0.114 0.000 2.148 20 K HA -0.019 4.302 4.320 0.002 0.000 0.204 20 K C 0.817 177.334 176.600 -0.139 0.000 1.050 20 K CA 0.634 56.865 56.287 -0.094 0.000 0.942 20 K CB 0.024 32.491 32.500 -0.054 0.000 0.724 20 K HN 0.261 nan 8.250 nan 0.000 0.446 21 L N 1.040 122.098 121.223 -0.275 0.000 3.025 21 L HA 0.155 4.497 4.340 0.002 0.000 0.307 21 L C -0.538 176.145 176.870 -0.313 0.000 1.303 21 L CA -0.031 54.605 54.840 -0.341 0.000 0.817 21 L CB 0.932 42.622 42.059 -0.615 0.000 1.227 21 L HN -0.182 nan 8.230 nan 0.000 0.571 22 T N -0.468 113.961 114.554 -0.208 0.000 2.919 22 T HA 0.407 4.758 4.350 0.002 0.000 0.302 22 T C 1.327 175.933 174.700 -0.157 0.000 1.031 22 T CA 0.487 62.487 62.100 -0.166 0.000 1.127 22 T CB 1.314 70.095 68.868 -0.145 0.000 0.952 22 T HN 0.482 nan 8.240 nan 0.000 0.540 23 A N 3.610 126.342 122.820 -0.146 0.000 2.218 23 A HA 0.548 4.869 4.320 0.002 0.000 0.209 23 A C 1.560 179.028 177.584 -0.192 0.000 1.168 23 A CA 0.828 52.747 52.037 -0.197 0.000 0.804 23 A CB -1.182 17.718 19.000 -0.166 0.000 0.834 23 A HN 1.722 nan 8.150 nan 0.000 0.482 24 G N -0.773 107.927 108.800 -0.168 0.000 2.528 24 G HA2 -0.044 3.917 3.960 0.002 0.000 0.262 24 G HA3 -0.044 3.917 3.960 0.002 0.000 0.262 24 G C 1.359 176.180 174.900 -0.131 0.000 1.200 24 G CA 1.066 46.081 45.100 -0.142 0.000 0.951 24 G HN 1.424 nan 8.290 nan 0.000 0.566 25 A N 0.834 123.595 122.820 -0.099 0.000 1.892 25 A HA 0.021 4.343 4.320 0.002 0.000 0.218 25 A C 0.985 178.525 177.584 -0.074 0.000 1.188 25 A CA 3.704 55.697 52.037 -0.072 0.000 0.631 25 A CB -1.600 17.367 19.000 -0.054 0.000 0.822 25 A HN 0.721 nan 8.150 nan 0.000 0.447 26 P HA -0.087 nan 4.420 nan 0.000 0.218 26 P C 1.502 178.759 177.300 -0.072 0.000 1.149 26 P CA 1.802 64.843 63.100 -0.098 0.000 0.817 26 P CB -0.156 31.459 31.700 -0.142 0.000 0.785 27 A N 0.205 122.977 122.820 -0.080 0.000 1.897 27 A HA -0.178 4.144 4.320 0.002 0.000 0.215 27 A C 2.360 179.948 177.584 0.006 0.000 1.181 27 A CA 1.316 53.337 52.037 -0.025 0.000 0.620 27 A CB -1.272 17.664 19.000 -0.106 0.000 0.821 27 A HN 0.154 nan 8.150 nan 0.000 0.443 28 Q N -0.554 119.188 119.800 -0.097 0.000 2.167 28 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 28 Q C 2.251 178.301 176.000 0.084 0.000 0.970 28 Q CA 1.229 56.996 55.803 -0.059 0.000 0.855 28 Q CB -0.369 28.328 28.738 -0.068 0.000 0.911 28 Q HN 0.681 nan 8.270 nan 0.000 0.438 29 A N 1.200 124.045 122.820 0.041 0.000 2.070 29 A HA -0.128 4.193 4.320 0.002 0.000 0.220 29 A C 1.956 179.572 177.584 0.054 0.000 1.159 29 A CA 1.080 53.142 52.037 0.041 0.000 0.656 29 A CB -0.719 18.282 19.000 0.002 0.000 0.800 29 A HN 0.578 nan 8.150 nan 0.000 0.453 30 I N -4.109 116.502 120.570 0.069 0.000 3.793 30 I HA 0.139 4.310 4.170 0.002 0.000 0.315 30 I C 1.829 177.950 176.117 0.007 0.000 1.275 30 I CA 0.823 62.136 61.300 0.021 0.000 1.214 30 I CB -0.054 37.932 38.000 -0.023 0.000 1.018 30 I HN 0.097 nan 8.210 nan 0.000 0.439 31 S N 2.061 117.855 115.700 0.156 0.000 2.365 31 S HA -0.243 4.228 4.470 0.002 0.000 0.225 31 S C 1.646 176.305 174.600 0.098 0.000 1.039 31 S CA 2.456 60.796 58.200 0.233 0.000 1.033 31 S CB -0.354 63.106 63.200 0.434 0.000 0.887 31 S HN 0.603 nan 8.310 nan 0.000 0.447 32 D N 1.046 121.494 120.400 0.081 0.000 2.097 32 D HA -0.017 4.624 4.640 0.002 0.000 0.195 32 D C 2.225 178.530 176.300 0.008 0.000 0.989 32 D CA 1.388 55.416 54.000 0.047 0.000 0.827 32 D CB -0.700 40.127 40.800 0.046 0.000 0.966 32 D HN 0.481 nan 8.370 nan 0.000 0.456 33 A N 0.763 123.576 122.820 -0.012 0.000 1.898 33 A HA -0.101 4.220 4.320 0.002 0.000 0.216 33 A C 2.333 179.870 177.584 -0.077 0.000 1.181 33 A CA 0.784 52.800 52.037 -0.035 0.000 0.620 33 A CB -0.732 18.250 19.000 -0.030 0.000 0.819 33 A HN 0.258 nan 8.150 nan 0.000 0.442 34 I N 0.494 120.983 120.570 -0.135 0.000 2.315 34 I HA -0.241 3.931 4.170 0.002 0.000 0.248 34 I C 2.718 178.746 176.117 -0.149 0.000 1.117 34 I CA 1.794 62.969 61.300 -0.208 0.000 1.404 34 I CB -0.013 37.716 38.000 -0.451 0.000 1.071 34 I HN 0.493 nan 8.210 nan 0.000 0.419 35 S N 0.147 115.797 115.700 -0.083 0.000 2.371 35 S HA -0.232 4.239 4.470 0.002 0.000 0.224 35 S C 2.100 176.661 174.600 -0.066 0.000 1.029 35 S CA 1.049 59.227 58.200 -0.037 0.000 0.978 35 S CB -0.478 62.750 63.200 0.046 0.000 0.833 35 S HN 0.419 nan 8.310 nan 0.000 0.466 36 K N 0.792 121.166 120.400 -0.043 0.000 2.026 36 K HA -0.029 4.292 4.320 0.002 0.000 0.208 36 K C 2.146 178.709 176.600 -0.063 0.000 1.048 36 K CA 1.489 57.756 56.287 -0.033 0.000 0.929 36 K CB -0.503 31.988 32.500 -0.014 0.000 0.713 36 K HN 0.277 nan 8.250 nan 0.000 0.439 37 V N 0.944 120.809 119.914 -0.081 0.000 2.515 37 V HA -0.187 3.935 4.120 0.002 0.000 0.250 37 V C 1.734 177.750 176.094 -0.129 0.000 1.058 37 V CA 2.293 64.540 62.300 -0.088 0.000 1.064 37 V CB -0.273 31.501 31.823 -0.083 0.000 0.675 37 V HN 0.492 nan 8.190 nan 0.000 0.461 38 T N -0.068 114.364 114.554 -0.202 0.000 2.737 38 T HA -0.149 4.202 4.350 0.002 0.000 0.265 38 T C 1.976 176.424 174.700 -0.421 0.000 1.038 38 T CA 1.589 63.485 62.100 -0.339 0.000 1.144 38 T CB -0.240 68.358 68.868 -0.450 0.000 0.866 38 T HN 0.464 nan 8.240 nan 0.000 0.434 39 R N 0.309 120.588 120.500 -0.368 0.000 2.083 39 R HA -0.039 4.303 4.340 0.002 0.000 0.237 39 R C 2.409 178.716 176.300 0.013 0.000 1.137 39 R CA 1.104 57.116 56.100 -0.147 0.000 0.951 39 R CB -0.660 29.639 30.300 -0.001 0.000 0.851 39 R HN 0.223 nan 8.270 nan 0.000 0.434 40 L N 0.809 122.017 121.223 -0.024 0.000 2.017 40 L HA -0.138 4.203 4.340 0.002 0.000 0.208 40 L C 2.315 179.180 176.870 -0.008 0.000 1.073 40 L CA 2.072 56.909 54.840 -0.005 0.000 0.745 40 L CB -0.730 41.317 42.059 -0.019 0.000 0.894 40 L HN 0.155 nan 8.230 nan 0.000 0.432 41 A N -0.973 121.831 122.820 -0.026 0.000 1.883 41 A HA -0.306 4.015 4.320 0.002 0.000 0.217 41 A C 2.304 179.895 177.584 0.012 0.000 1.186 41 A CA 2.107 54.133 52.037 -0.019 0.000 0.624 41 A CB -1.284 17.698 19.000 -0.031 0.000 0.822 41 A HN 0.560 nan 8.150 nan 0.000 0.444 42 F N 1.092 120.991 119.950 -0.085 0.000 2.102 42 F HA -0.160 4.369 4.527 0.002 0.000 0.298 42 F C 2.258 178.023 175.800 -0.059 0.000 1.105 42 F CA 2.091 60.073 58.000 -0.031 0.000 1.239 42 F CB -0.102 38.968 39.000 0.117 0.000 0.991 42 F HN 0.245 nan 8.300 nan 0.000 0.474 43 E N 0.472 120.658 120.200 -0.022 0.000 2.160 43 E HA -0.200 4.151 4.350 0.002 0.000 0.195 43 E C 2.231 178.731 176.600 -0.166 0.000 0.991 43 E CA 1.152 57.487 56.400 -0.107 0.000 0.810 43 E CB -0.555 29.150 29.700 0.009 0.000 0.742 43 E HN 0.527 nan 8.360 nan 0.000 0.466 44 R N -0.490 119.931 120.500 -0.132 0.000 2.235 44 R HA 0.018 4.360 4.340 0.002 0.000 0.213 44 R C 1.246 177.440 176.300 -0.176 0.000 1.059 44 R CA 0.739 56.766 56.100 -0.122 0.000 0.997 44 R CB 0.158 30.411 30.300 -0.078 0.000 0.884 44 R HN 0.312 nan 8.270 nan 0.000 0.462 45 G N 1.097 109.731 108.800 -0.277 0.000 2.168 45 G HA2 -0.176 3.785 3.960 0.002 0.000 0.197 45 G HA3 -0.176 3.785 3.960 0.002 0.000 0.197 45 G C -0.453 174.218 174.900 -0.382 0.000 0.997 45 G CA -0.257 44.638 45.100 -0.342 0.000 0.658 45 G HN 0.222 nan 8.290 nan 0.000 0.513 46 D N -0.085 120.156 120.400 -0.266 0.000 2.357 46 D HA 0.449 5.090 4.640 0.002 0.000 0.242 46 D C 0.573 176.746 176.300 -0.212 0.000 1.153 46 D CA 0.227 54.104 54.000 -0.204 0.000 0.918 46 D CB 0.328 41.104 40.800 -0.040 0.000 1.181 46 D HN 0.285 nan 8.370 nan 0.000 0.435 47 Y N 0.225 120.604 120.300 0.131 0.000 2.309 47 Y HA 0.275 4.827 4.550 0.002 0.000 0.327 47 Y C 0.473 176.455 175.900 0.137 0.000 1.172 47 Y CA -0.564 57.635 58.100 0.165 0.000 1.280 47 Y CB 0.819 39.428 38.460 0.249 0.000 1.234 47 Y HN 0.016 nan 8.280 nan 0.000 0.512 48 I N 4.104 124.802 120.570 0.214 0.000 2.389 48 I HA 0.238 4.409 4.170 0.002 0.000 0.288 48 I C -1.153 174.923 176.117 -0.069 0.000 0.999 48 I CA -1.130 60.224 61.300 0.090 0.000 1.129 48 I CB 0.693 38.792 38.000 0.166 0.000 1.288 48 I HN 0.464 nan 8.210 nan 0.000 0.444 49 F N 5.821 125.764 119.950 -0.012 0.000 2.403 49 F HA 0.439 4.968 4.527 0.002 0.000 0.355 49 F C -0.061 175.618 175.800 -0.201 0.000 1.119 49 F CA -0.542 57.455 58.000 -0.004 0.000 1.007 49 F CB 1.053 39.972 39.000 -0.134 0.000 1.194 49 F HN 0.190 nan 8.300 nan 0.000 0.443 50 F N 1.820 121.868 119.950 0.164 0.000 2.413 50 F HA 0.304 4.832 4.527 0.002 0.000 0.359 50 F C 0.754 176.388 175.800 -0.277 0.000 1.122 50 F CA -0.660 57.296 58.000 -0.075 0.000 1.160 50 F CB 0.845 39.769 39.000 -0.126 0.000 1.146 50 F HN 0.330 nan 8.300 nan 0.000 0.514 51 T N 3.320 117.796 114.554 -0.131 0.000 2.821 51 T HA 0.657 5.009 4.350 0.002 0.000 0.307 51 T C -0.574 173.981 174.700 -0.242 0.000 1.034 51 T CA -0.726 61.253 62.100 -0.202 0.000 0.953 51 T CB 0.324 69.090 68.868 -0.171 0.000 0.968 51 T HN 0.226 nan 8.240 nan 0.000 0.462 52 I N 2.226 122.589 120.570 -0.346 0.000 2.436 52 I HA 0.354 4.525 4.170 0.002 0.000 0.289 52 I C -0.092 175.946 176.117 -0.131 0.000 1.010 52 I CA -0.947 60.184 61.300 -0.282 0.000 1.098 52 I CB 1.566 39.243 38.000 -0.538 0.000 1.266 52 I HN 0.600 nan 8.210 nan 0.000 0.434 53 D N 5.015 125.397 120.400 -0.030 0.000 2.586 53 D HA 0.193 4.834 4.640 0.002 0.000 0.234 53 D C 0.210 176.442 176.300 -0.112 0.000 1.132 53 D CA 0.726 54.682 54.000 -0.073 0.000 0.860 53 D CB 0.736 41.633 40.800 0.162 0.000 1.159 53 D HN 0.652 nan 8.370 nan 0.000 0.490 54 A N 4.916 127.592 122.820 -0.240 0.000 2.586 54 A HA 0.313 4.634 4.320 0.002 0.000 0.320 54 A C -0.610 176.862 177.584 -0.186 0.000 1.281 54 A CA -0.715 51.255 52.037 -0.112 0.000 0.775 54 A CB 0.444 19.449 19.000 0.009 0.000 1.122 54 A HN 0.512 nan 8.150 nan 0.000 0.470 55 H N 0.780 119.857 119.070 0.012 0.000 2.544 55 H HA 0.525 5.082 4.556 0.002 0.000 0.342 55 H C -0.493 174.825 175.328 -0.016 0.000 1.185 55 H CA -0.271 55.752 56.048 -0.041 0.000 1.264 55 H CB 1.511 31.142 29.762 -0.217 0.000 1.607 55 H HN 0.682 nan 8.280 nan 0.000 0.550 56 E N 0.708 120.999 120.200 0.152 0.000 2.210 56 E HA 0.407 4.758 4.350 0.002 0.000 0.266 56 E C -0.030 176.598 176.600 0.047 0.000 0.883 56 E CA -0.672 55.781 56.400 0.088 0.000 0.761 56 E CB 1.782 31.540 29.700 0.097 0.000 1.156 56 E HN 0.763 nan 8.360 nan 0.000 0.412 60 C N -0.751 118.557 119.300 0.013 0.000 2.481 60 C HA 0.297 4.758 4.460 0.002 0.000 0.275 60 C C 1.945 176.840 174.990 -0.159 0.000 1.419 60 C CA 0.152 59.099 59.018 -0.118 0.000 1.773 60 C CB -1.837 25.752 27.740 -0.250 0.000 1.862 60 C HN 0.651 nan 8.230 nan 0.000 0.530 61 F N -0.362 119.636 119.950 0.081 0.000 2.710 61 F HA 0.183 4.711 4.527 0.003 0.000 0.298 61 F C 1.693 177.556 175.800 0.104 0.000 1.137 61 F CA 0.461 58.505 58.000 0.073 0.000 1.444 61 F CB -0.604 38.424 39.000 0.047 0.000 1.111 61 F HN 0.309 nan 8.300 nan 0.000 0.580 62 H N 3.370 122.557 119.070 0.195 0.000 2.800 62 H HA 0.120 4.677 4.556 0.002 0.000 0.291 62 H C -1.584 173.807 175.328 0.105 0.000 1.076 62 H CA -2.463 53.679 56.048 0.157 0.000 1.452 62 H CB 1.239 31.083 29.762 0.137 0.000 1.461 62 H HN -0.052 nan 8.280 nan 0.000 0.488 63 P HA -0.088 nan 4.420 nan 0.000 0.226 63 P C 1.107 178.535 177.300 0.213 0.000 1.153 63 P CA 0.718 63.956 63.100 0.230 0.000 0.777 63 P CB 0.447 32.251 31.700 0.173 0.000 0.794 64 E N 0.727 121.102 120.200 0.292 0.000 2.285 64 E HA -0.085 4.266 4.350 0.002 0.000 0.194 64 E C 1.875 178.488 176.600 0.020 0.000 0.997 64 E CA 0.873 57.348 56.400 0.124 0.000 0.845 64 E CB 0.004 29.676 29.700 -0.047 0.000 0.782 64 E HN 0.252 nan 8.360 nan 0.000 0.491 65 S N 0.186 115.857 115.700 -0.048 0.000 2.447 65 S HA -0.087 4.384 4.470 0.002 0.000 0.233 65 S C 1.560 176.151 174.600 -0.014 0.000 1.006 65 S CA 0.722 58.889 58.200 -0.054 0.000 0.957 65 S CB -0.031 63.147 63.200 -0.037 0.000 0.773 65 S HN 0.042 nan 8.310 nan 0.000 0.507 66 K N 0.309 120.706 120.400 -0.005 0.000 2.404 66 K HA 0.465 4.787 4.320 0.002 0.000 0.194 66 K C 1.148 177.699 176.600 -0.082 0.000 1.023 66 K CA 0.156 56.425 56.287 -0.030 0.000 1.094 66 K CB 0.129 32.618 32.500 -0.018 0.000 0.841 66 K HN 0.367 nan 8.250 nan 0.000 0.523 67 L N -1.278 119.873 121.223 -0.120 0.000 2.685 67 L HA 0.346 4.687 4.340 0.002 0.000 0.235 67 L C -0.462 176.001 176.870 -0.677 0.000 1.070 67 L CA -0.025 54.584 54.840 -0.385 0.000 0.888 67 L CB 0.547 42.361 42.059 -0.410 0.000 1.203 67 L HN -0.036 nan 8.230 nan 0.000 0.499 68 F N -0.103 119.880 119.950 0.054 0.000 2.599 68 F HA 0.508 5.037 4.527 0.002 0.000 0.311 68 F C -2.197 173.637 175.800 0.055 0.000 1.076 68 F CA -2.522 55.513 58.000 0.058 0.000 0.937 68 F CB 0.763 39.808 39.000 0.076 0.000 1.282 68 F HN -0.286 nan 8.300 nan 0.000 0.460 69 P HA 0.193 nan 4.420 nan 0.000 0.272 69 P C -2.738 174.676 177.300 0.190 0.000 1.230 69 P CA -1.237 61.950 63.100 0.146 0.000 0.788 69 P CB -0.118 31.642 31.700 0.098 0.000 0.949 70 P HA 0.003 nan 4.420 nan 0.000 0.264 70 P C -0.327 176.996 177.300 0.038 0.000 1.183 70 P CA 1.094 64.183 63.100 -0.019 0.000 0.763 70 P CB -0.072 31.613 31.700 -0.024 0.000 0.807 71 H N 0.365 119.396 119.070 -0.066 0.000 3.064 71 H HA 0.311 4.869 4.556 0.002 0.000 0.352 71 H C -0.353 174.997 175.328 0.037 0.000 1.260 71 H CA -1.054 54.934 56.048 -0.100 0.000 1.160 71 H CB 0.528 30.130 29.762 -0.266 0.000 1.879 71 H HN 0.148 nan 8.280 nan 0.000 0.544 72 N N 0.273 119.016 118.700 0.071 0.000 2.707 72 N HA -0.170 4.572 4.740 0.002 0.000 0.253 72 N C -0.605 174.958 175.510 0.087 0.000 0.998 72 N CA 0.621 53.743 53.050 0.120 0.000 0.751 72 N CB -1.165 37.478 38.487 0.259 0.000 0.920 72 N HN 0.503 nan 8.380 nan 0.000 0.539 73 L N 0.385 121.640 121.223 0.053 0.000 2.416 73 L HA 0.225 4.566 4.340 0.002 0.000 0.272 73 L C 1.200 178.105 176.870 0.058 0.000 1.161 73 L CA -0.529 54.342 54.840 0.050 0.000 0.845 73 L CB 0.390 42.465 42.059 0.027 0.000 1.119 73 L HN 0.167 nan 8.230 nan 0.000 0.464 74 I N 3.023 123.629 120.570 0.060 0.000 2.821 74 I HA -0.087 4.084 4.170 0.002 0.000 0.294 74 I C 1.375 177.517 176.117 0.041 0.000 1.210 74 I CA 1.224 62.559 61.300 0.060 0.000 1.430 74 I CB 0.091 38.126 38.000 0.058 0.000 1.356 74 I HN 0.967 nan 8.210 nan 0.000 0.563 75 G N 3.435 112.254 108.800 0.032 0.000 2.179 75 G HA2 -0.258 3.704 3.960 0.002 0.000 0.260 75 G HA3 -0.258 3.704 3.960 0.002 0.000 0.260 75 G C 0.283 175.188 174.900 0.009 0.000 0.977 75 G CA 0.313 45.419 45.100 0.010 0.000 0.641 75 G HN 0.837 nan 8.290 nan 0.000 0.533 76 T N -1.927 112.640 114.554 0.022 0.000 2.944 76 T HA 0.664 5.015 4.350 0.002 0.000 0.284 76 T C 1.625 176.338 174.700 0.022 0.000 1.010 76 T CA 0.749 62.860 62.100 0.019 0.000 1.025 76 T CB 1.650 70.531 68.868 0.022 0.000 1.079 76 T HN 1.087 nan 8.240 nan 0.000 0.516 77 S N 0.022 115.731 115.700 0.015 0.000 2.555 77 S HA 0.096 4.567 4.470 0.002 0.000 0.230 77 S C 2.143 176.764 174.600 0.036 0.000 0.978 77 S CA 0.417 58.627 58.200 0.017 0.000 0.934 77 S CB -1.002 62.203 63.200 0.008 0.000 0.766 77 S HN 1.034 nan 8.310 nan 0.000 0.533 78 G N 1.692 110.515 108.800 0.038 0.000 2.509 78 G HA2 -0.083 3.879 3.960 0.002 0.000 0.218 78 G HA3 -0.083 3.879 3.960 0.002 0.000 0.218 78 G C 1.628 176.583 174.900 0.092 0.000 1.124 78 G CA 0.001 45.128 45.100 0.044 0.000 0.776 78 G HN 0.551 nan 8.290 nan 0.000 0.547 79 R N 0.052 120.621 120.500 0.115 0.000 2.317 79 R HA 0.098 4.440 4.340 0.002 0.000 0.208 79 R C -0.174 176.257 176.300 0.219 0.000 0.914 79 R CA -0.353 55.863 56.100 0.194 0.000 1.060 79 R CB 0.081 30.513 30.300 0.220 0.000 1.015 79 R HN 0.187 nan 8.270 nan 0.000 0.498 80 N N 1.543 120.318 118.700 0.126 0.000 2.513 80 N HA 0.060 4.802 4.740 0.002 0.000 0.268 80 N C -0.141 175.448 175.510 0.132 0.000 1.180 80 N CA 0.204 53.308 53.050 0.090 0.000 0.948 80 N CB 0.722 39.229 38.487 0.034 0.000 1.083 80 N HN 0.017 nan 8.380 nan 0.000 0.455 81 L N 2.073 123.367 121.223 0.119 0.000 2.453 81 L HA 0.084 4.425 4.340 0.002 0.000 0.272 81 L C 0.330 177.312 176.870 0.187 0.000 1.182 81 L CA -0.206 54.736 54.840 0.170 0.000 0.858 81 L CB 0.026 42.157 42.059 0.120 0.000 1.120 81 L HN 0.466 nan 8.230 nan 0.000 0.474 82 Y N 2.884 123.245 120.300 0.100 0.000 2.304 82 Y HA 0.477 5.028 4.550 0.002 0.000 0.328 82 Y C 0.916 176.935 175.900 0.198 0.000 1.123 82 Y CA 0.918 59.049 58.100 0.051 0.000 1.218 82 Y CB 1.017 39.355 38.460 -0.203 0.000 1.207 82 Y HN 0.798 nan 8.280 nan 0.000 0.495 83 G N 4.802 113.396 108.800 -0.344 0.000 2.562 83 G HA2 -0.422 3.539 3.960 0.002 0.000 0.250 83 G HA3 -0.422 3.539 3.960 0.002 0.000 0.250 83 G C 0.428 175.351 174.900 0.039 0.000 1.269 83 G CA 0.398 45.407 45.100 -0.151 0.000 0.919 83 G HN 0.815 nan 8.290 nan 0.000 0.574 84 D N -0.692 119.764 120.400 0.093 0.000 2.263 84 D HA 0.006 4.647 4.640 0.002 0.000 0.208 84 D C 2.502 178.913 176.300 0.186 0.000 0.971 84 D CA 1.605 55.674 54.000 0.114 0.000 0.867 84 D CB -0.075 40.785 40.800 0.101 0.000 0.929 84 D HN 0.455 nan 8.370 nan 0.000 0.492 85 L N 0.040 121.401 121.223 0.230 0.000 2.042 85 L HA 0.020 4.361 4.340 0.002 0.000 0.210 85 L C 2.273 179.339 176.870 0.327 0.000 1.076 85 L CA 2.173 57.202 54.840 0.316 0.000 0.749 85 L CB -1.032 41.247 42.059 0.366 0.000 0.893 85 L HN 0.171 nan 8.230 nan 0.000 0.432 86 G N -0.389 108.541 108.800 0.217 0.000 2.422 86 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 86 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 86 G C 1.494 176.475 174.900 0.135 0.000 1.146 86 G CA 0.925 46.109 45.100 0.140 0.000 0.769 86 G HN 0.362 nan 8.290 nan 0.000 0.547 87 I N 0.313 120.960 120.570 0.127 0.000 2.252 87 I HA -0.042 4.129 4.170 0.002 0.000 0.245 87 I C 2.410 178.588 176.117 0.102 0.000 1.102 87 I CA 0.542 61.893 61.300 0.084 0.000 1.385 87 I CB -1.324 36.719 38.000 0.072 0.000 1.064 87 I HN 0.227 nan 8.210 nan 0.000 0.414 88 F N 1.312 121.306 119.950 0.074 0.000 2.120 88 F HA -0.325 4.203 4.527 0.002 0.000 0.300 88 F C 2.709 178.542 175.800 0.055 0.000 1.095 88 F CA 1.693 59.748 58.000 0.093 0.000 1.249 88 F CB -0.726 38.370 39.000 0.160 0.000 0.995 88 F HN 0.039 nan 8.300 nan 0.000 0.480 89 Y N 1.085 121.329 120.300 -0.093 0.000 2.293 89 Y HA -0.200 4.351 4.550 0.002 0.000 0.291 89 Y C 2.497 178.220 175.900 -0.294 0.000 1.137 89 Y CA 1.813 59.753 58.100 -0.267 0.000 1.202 89 Y CB -0.460 37.846 38.460 -0.257 0.000 0.990 89 Y HN 0.144 nan 8.280 nan 0.000 0.537 90 Q N 0.269 119.982 119.800 -0.145 0.000 2.084 90 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 90 Q C 1.980 177.766 176.000 -0.357 0.000 0.978 90 Q CA 2.050 57.729 55.803 -0.207 0.000 0.844 90 Q CB -0.257 28.415 28.738 -0.110 0.000 0.898 90 Q HN 0.673 nan 8.270 nan 0.000 0.426 91 E N -0.547 119.383 120.200 -0.449 0.000 2.072 91 E HA -0.107 4.244 4.350 0.002 0.000 0.190 91 E C 1.138 177.163 176.600 -0.957 0.000 0.982 91 E CA 0.790 56.783 56.400 -0.679 0.000 0.803 91 E CB 0.154 29.408 29.700 -0.743 0.000 0.755 91 E HN 0.440 nan 8.360 nan 0.000 0.453 92 H N -1.821 116.809 119.070 -0.732 0.000 3.078 92 H HA 0.211 4.768 4.556 0.002 0.000 0.263 92 H C 1.614 176.497 175.328 -0.740 0.000 1.177 92 H CA 0.460 56.025 56.048 -0.806 0.000 1.128 92 H CB 0.873 29.808 29.762 -1.378 0.000 1.623 92 H HN 0.173 nan 8.280 nan 0.000 0.592 93 G N 1.134 109.454 108.800 -0.799 0.000 2.448 93 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 93 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 93 G C 1.717 176.286 174.900 -0.551 0.000 1.127 93 G CA 1.264 45.727 45.100 -1.062 0.000 0.766 93 G HN 0.426 nan 8.290 nan 0.000 0.552 94 S N -0.468 114.993 115.700 -0.397 0.000 2.593 94 S HA 0.078 4.549 4.470 0.002 0.000 0.217 94 S C 0.630 175.132 174.600 -0.165 0.000 0.966 94 S CA -0.150 57.907 58.200 -0.238 0.000 0.914 94 S CB 0.025 63.107 63.200 -0.197 0.000 0.776 94 S HN 0.319 nan 8.310 nan 0.000 0.523 95 D N 2.465 122.779 120.400 -0.144 0.000 2.414 95 D HA 0.042 4.683 4.640 0.002 0.000 0.242 95 D C 1.333 177.579 176.300 -0.090 0.000 1.129 95 D CA 0.668 54.649 54.000 -0.032 0.000 0.885 95 D CB 1.504 42.380 40.800 0.127 0.000 1.198 95 D HN 0.390 nan 8.370 nan 0.000 0.437 96 S N 3.766 119.431 115.700 -0.057 0.000 2.442 96 S HA -0.140 4.331 4.470 0.002 0.000 0.236 96 S C 1.528 176.032 174.600 -0.159 0.000 1.007 96 S CA 0.670 58.802 58.200 -0.114 0.000 0.965 96 S CB 0.022 63.214 63.200 -0.013 0.000 0.773 96 S HN 0.525 nan 8.310 nan 0.000 0.504 97 R N 0.276 120.782 120.500 0.011 0.000 2.297 97 R HA 0.292 4.634 4.340 0.002 0.000 0.197 97 R C -0.547 175.826 176.300 0.122 0.000 0.943 97 R CA 0.092 56.312 56.100 0.200 0.000 1.038 97 R CB 0.328 30.735 30.300 0.177 0.000 0.957 97 R HN 0.294 nan 8.270 nan 0.000 0.484 98 V N 1.535 121.384 119.914 -0.107 0.000 2.459 98 V HA 0.366 4.487 4.120 0.002 0.000 0.295 98 V C -0.687 175.269 176.094 -0.230 0.000 1.029 98 V CA -0.555 61.749 62.300 0.007 0.000 0.874 98 V CB 1.396 33.287 31.823 0.114 0.000 0.985 98 V HN -0.062 nan 8.190 nan 0.000 0.438 99 F N 2.724 122.720 119.950 0.076 0.000 2.546 99 F HA 0.540 5.068 4.527 0.002 0.000 0.320 99 F C -0.397 175.676 175.800 0.455 0.000 1.076 99 F CA -0.770 57.322 58.000 0.153 0.000 0.928 99 F CB 1.910 40.855 39.000 -0.092 0.000 1.189 99 F HN 0.517 nan 8.300 nan 0.000 0.465 100 W N 5.786 127.349 121.300 0.438 0.000 2.411 100 W HA 0.619 5.280 4.660 0.002 0.000 0.317 100 W C -1.980 174.703 176.519 0.274 0.000 1.030 100 W CA -1.104 56.451 57.345 0.350 0.000 1.239 100 W CB 1.586 31.192 29.460 0.243 0.000 1.304 100 W HN 0.432 nan 8.180 nan 0.000 0.437 101 M N 5.578 125.179 119.600 0.001 0.000 2.181 101 M HA 0.147 4.628 4.480 0.002 0.000 0.323 101 M C -0.536 175.684 176.300 -0.132 0.000 1.004 101 M CA -0.522 54.797 55.300 0.032 0.000 0.941 101 M CB 1.743 34.371 32.600 0.046 0.000 1.579 101 M HN 0.191 nan 8.290 nan 0.000 0.427 102 D N 4.521 124.937 120.400 0.027 0.000 2.350 102 D HA 0.286 4.927 4.640 0.002 0.000 0.249 102 D C -0.334 175.945 176.300 -0.034 0.000 1.119 102 D CA 0.246 54.255 54.000 0.014 0.000 0.886 102 D CB 1.044 41.912 40.800 0.113 0.000 1.195 102 D HN 0.494 nan 8.370 nan 0.000 0.437 103 K N 0.325 120.683 120.400 -0.070 0.000 2.435 103 K HA 0.591 4.912 4.320 0.002 0.000 0.251 103 K C 0.014 176.564 176.600 -0.084 0.000 0.954 103 K CA -0.875 55.371 56.287 -0.068 0.000 0.820 103 K CB 2.468 34.933 32.500 -0.058 0.000 1.292 103 K HN 0.062 nan 8.250 nan 0.000 0.436 104 R N 0.028 120.494 120.500 -0.056 0.000 2.316 104 R HA 0.179 4.520 4.340 0.002 0.000 0.201 104 R C 0.261 176.717 176.300 0.261 0.000 0.888 104 R CA -0.030 56.102 56.100 0.053 0.000 1.041 104 R CB 0.407 30.713 30.300 0.010 0.000 1.115 104 R HN 0.640 nan 8.270 nan 0.000 0.559 105 H N -1.627 117.479 119.070 0.060 0.000 2.530 105 H HA 0.125 4.683 4.556 0.003 0.000 0.342 105 H C 0.355 175.670 175.328 -0.021 0.000 1.312 105 H CA -0.949 55.091 56.048 -0.013 0.000 1.376 105 H CB 0.896 30.685 29.762 0.045 0.000 1.692 105 H HN -0.107 nan 8.280 nan 0.000 0.622 106 Y N -0.105 120.376 120.300 0.302 0.000 2.200 106 Y HA -0.138 4.413 4.550 0.003 0.000 0.290 106 Y C 1.803 177.788 175.900 0.143 0.000 1.137 106 Y CA 0.668 58.839 58.100 0.119 0.000 1.163 106 Y CB -0.326 38.037 38.460 -0.162 0.000 0.988 106 Y HN 0.304 nan 8.280 nan 0.000 0.518 107 S N 0.410 116.356 115.700 0.410 0.000 2.549 107 S HA 0.330 4.802 4.470 0.002 0.000 0.283 107 S C 1.365 176.078 174.600 0.189 0.000 1.320 107 S CA -0.042 58.359 58.200 0.336 0.000 1.058 107 S CB 0.932 64.367 63.200 0.393 0.000 0.882 107 S HN 0.388 nan 8.310 nan 0.000 0.498 108 A N 4.585 127.443 122.820 0.064 0.000 2.121 108 A HA 0.113 4.434 4.320 0.002 0.000 0.218 108 A C 1.321 178.755 177.584 -0.250 0.000 1.154 108 A CA 0.944 52.891 52.037 -0.151 0.000 0.679 108 A CB -0.555 18.255 19.000 -0.317 0.000 0.795 108 A HN 0.854 nan 8.150 nan 0.000 0.458 109 F N -0.373 119.570 119.950 -0.011 0.000 2.473 109 F HA 0.153 4.681 4.527 0.002 0.000 0.294 109 F C 1.567 177.373 175.800 0.009 0.000 1.103 109 F CA 0.657 58.642 58.000 -0.024 0.000 1.442 109 F CB -0.005 38.990 39.000 -0.007 0.000 1.097 109 F HN 0.063 nan 8.300 nan 0.000 0.547 110 S N 0.096 115.931 115.700 0.225 0.000 2.443 110 S HA 0.387 4.858 4.470 0.002 0.000 0.284 110 S C 1.017 175.642 174.600 0.040 0.000 1.206 110 S CA 0.457 58.765 58.200 0.180 0.000 1.074 110 S CB -0.353 63.035 63.200 0.313 0.000 0.963 110 S HN 0.720 nan 8.310 nan 0.000 0.501 111 G N 3.670 112.483 108.800 0.022 0.000 2.179 111 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 111 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 111 G C 0.234 175.118 174.900 -0.027 0.000 1.010 111 G CA 0.641 45.719 45.100 -0.037 0.000 0.736 111 G HN 1.205 nan 8.290 nan 0.000 0.513 112 T N -3.171 111.380 114.554 -0.004 0.000 2.905 112 T HA 0.613 4.964 4.350 0.002 0.000 0.283 112 T C 0.438 175.134 174.700 -0.007 0.000 1.031 112 T CA 0.296 62.385 62.100 -0.019 0.000 1.002 112 T CB 1.983 70.813 68.868 -0.063 0.000 1.200 112 T HN 0.282 nan 8.240 nan 0.000 0.560 113 D N 0.001 120.388 120.400 -0.020 0.000 2.525 113 D HA 0.082 4.723 4.640 0.002 0.000 0.229 113 D C 1.429 177.675 176.300 -0.091 0.000 1.202 113 D CA -0.478 53.510 54.000 -0.019 0.000 0.828 113 D CB -0.021 40.785 40.800 0.010 0.000 1.008 113 D HN 0.294 nan 8.370 nan 0.000 0.493 114 L N 1.193 122.311 121.223 -0.175 0.000 1.989 114 L HA -0.137 4.204 4.340 0.002 0.000 0.211 114 L C 1.711 178.416 176.870 -0.275 0.000 1.071 114 L CA 2.045 56.633 54.840 -0.419 0.000 0.749 114 L CB -0.840 40.780 42.059 -0.732 0.000 0.890 114 L HN -0.016 nan 8.230 nan 0.000 0.431 115 D N -0.704 119.733 120.400 0.061 0.000 2.104 115 D HA -0.236 4.405 4.640 0.002 0.000 0.194 115 D C 2.187 178.529 176.300 0.070 0.000 0.994 115 D CA 1.905 56.031 54.000 0.210 0.000 0.830 115 D CB -0.182 40.777 40.800 0.266 0.000 0.959 115 D HN 0.501 nan 8.370 nan 0.000 0.452 116 I N 0.051 120.632 120.570 0.018 0.000 2.163 116 I HA -0.269 3.902 4.170 0.002 0.000 0.243 116 I C 2.538 178.635 176.117 -0.033 0.000 1.085 116 I CA 0.982 62.282 61.300 0.001 0.000 1.347 116 I CB -0.220 37.784 38.000 0.006 0.000 1.044 116 I HN 0.028 nan 8.210 nan 0.000 0.408 117 R N 0.622 121.062 120.500 -0.099 0.000 2.081 117 R HA -0.091 4.251 4.340 0.002 0.000 0.235 117 R C 2.260 178.464 176.300 -0.160 0.000 1.131 117 R CA 1.281 57.299 56.100 -0.137 0.000 0.960 117 R CB -0.881 29.283 30.300 -0.228 0.000 0.856 117 R HN 0.410 nan 8.270 nan 0.000 0.436 118 L N 0.276 121.374 121.223 -0.209 0.000 2.046 118 L HA -0.134 4.207 4.340 0.002 0.000 0.208 118 L C 2.690 179.571 176.870 0.019 0.000 1.077 118 L CA 1.405 56.173 54.840 -0.120 0.000 0.747 118 L CB -0.399 41.588 42.059 -0.120 0.000 0.896 118 L HN 0.132 nan 8.230 nan 0.000 0.432 119 R N -0.021 120.507 120.500 0.047 0.000 2.115 119 R HA -0.130 4.211 4.340 0.002 0.000 0.230 119 R C 2.118 178.426 176.300 0.013 0.000 1.111 119 R CA 0.992 57.117 56.100 0.040 0.000 0.976 119 R CB -0.199 30.119 30.300 0.030 0.000 0.870 119 R HN 0.459 nan 8.270 nan 0.000 0.445 120 E N 0.426 120.624 120.200 -0.003 0.000 2.118 120 E HA -0.184 4.168 4.350 0.002 0.000 0.195 120 E C 1.590 178.189 176.600 -0.001 0.000 0.992 120 E CA 1.120 57.520 56.400 0.001 0.000 0.804 120 E CB 0.051 29.752 29.700 0.002 0.000 0.741 120 E HN 0.226 nan 8.360 nan 0.000 0.458 121 R N -0.054 120.423 120.500 -0.038 0.000 2.334 121 R HA 0.158 4.499 4.340 0.002 0.000 0.216 121 R C -0.154 176.178 176.300 0.052 0.000 0.905 121 R CA -0.157 55.920 56.100 -0.039 0.000 1.064 121 R CB 0.478 30.585 30.300 -0.321 0.000 1.046 121 R HN -0.065 nan 8.270 nan 0.000 0.508 122 R N -0.252 120.276 120.500 0.048 0.000 3.516 122 R HA -0.135 4.206 4.340 0.002 0.000 0.271 122 R C -0.798 175.563 176.300 0.102 0.000 1.098 122 R CA 0.410 56.548 56.100 0.063 0.000 0.732 122 R CB -2.878 27.455 30.300 0.054 0.000 1.152 122 R HN 0.045 nan 8.270 nan 0.000 0.455 123 V N 1.307 121.302 119.914 0.136 0.000 2.555 123 V HA 0.074 4.196 4.120 0.002 0.000 0.286 123 V C 1.726 177.966 176.094 0.242 0.000 1.044 123 V CA 0.926 63.342 62.300 0.194 0.000 1.026 123 V CB 1.710 33.647 31.823 0.189 0.000 0.981 123 V HN 0.533 nan 8.190 nan 0.000 0.480 124 S N 1.977 117.793 115.700 0.193 0.000 2.526 124 S HA 0.159 4.630 4.470 0.002 0.000 0.220 124 S C 0.591 175.337 174.600 0.242 0.000 1.017 124 S CA -0.197 58.102 58.200 0.165 0.000 0.930 124 S CB 0.469 63.703 63.200 0.056 0.000 0.856 124 S HN 0.649 nan 8.310 nan 0.000 0.497 125 T N 2.883 117.562 114.554 0.208 0.000 2.841 125 T HA 0.641 4.993 4.350 0.002 0.000 0.285 125 T C -0.650 174.100 174.700 0.084 0.000 0.991 125 T CA -0.615 61.570 62.100 0.142 0.000 0.966 125 T CB 1.853 70.769 68.868 0.080 0.000 0.962 125 T HN 0.386 nan 8.240 nan 0.000 0.438 126 V N 1.430 121.360 119.914 0.026 0.000 2.483 126 V HA 0.749 4.870 4.120 0.002 0.000 0.295 126 V C -0.524 175.541 176.094 -0.048 0.000 1.035 126 V CA -1.013 61.252 62.300 -0.057 0.000 0.896 126 V CB 1.151 32.875 31.823 -0.165 0.000 0.986 126 V HN 0.851 nan 8.190 nan 0.000 0.447 127 I N 5.214 125.751 120.570 -0.054 0.000 2.355 127 I HA 0.442 4.614 4.170 0.002 0.000 0.288 127 I C -0.399 175.659 176.117 -0.099 0.000 0.999 127 I CA -0.356 60.902 61.300 -0.069 0.000 1.163 127 I CB 1.504 39.474 38.000 -0.050 0.000 1.316 127 I HN 0.459 nan 8.210 nan 0.000 0.454 128 L N 6.479 127.626 121.223 -0.128 0.000 2.295 128 L HA 0.625 4.966 4.340 0.002 0.000 0.285 128 L C 0.221 177.015 176.870 -0.126 0.000 1.035 128 L CA -0.371 54.383 54.840 -0.144 0.000 0.806 128 L CB 1.605 43.547 42.059 -0.196 0.000 1.214 128 L HN 0.634 nan 8.230 nan 0.000 0.426 129 T N -0.683 113.801 114.554 -0.116 0.000 2.896 129 T HA 0.917 5.269 4.350 0.002 0.000 0.297 129 T C -0.063 174.586 174.700 -0.085 0.000 1.108 129 T CA -0.104 61.933 62.100 -0.105 0.000 1.004 129 T CB 2.466 71.252 68.868 -0.137 0.000 1.159 129 T HN 1.053 nan 8.240 nan 0.000 0.499 130 G N -0.035 108.725 108.800 -0.066 0.000 2.306 130 G HA2 0.398 4.359 3.960 0.002 0.000 0.262 130 G HA3 0.398 4.359 3.960 0.002 0.000 0.262 130 G C -0.853 174.067 174.900 0.034 0.000 1.263 130 G CA 0.112 45.207 45.100 -0.009 0.000 1.088 130 G HN 2.131 nan 8.290 nan 0.000 0.489 131 V N -2.584 117.331 119.914 0.001 0.000 3.007 131 V HA 0.901 5.022 4.120 0.002 0.000 0.311 131 V C -0.241 175.747 176.094 -0.176 0.000 1.120 131 V CA -1.238 61.035 62.300 -0.045 0.000 0.980 131 V CB 1.704 33.507 31.823 -0.035 0.000 1.033 131 V HN 1.059 nan 8.190 nan 0.000 0.429 132 L N 2.258 123.409 121.223 -0.121 0.000 2.357 132 L HA 0.533 4.874 4.340 0.002 0.000 0.273 132 L C 1.847 178.769 176.870 0.085 0.000 1.080 132 L CA 0.538 55.375 54.840 -0.005 0.000 0.803 132 L CB 1.446 43.509 42.059 0.007 0.000 1.174 132 L HN 0.944 nan 8.230 nan 0.000 0.443 133 T N -0.456 114.199 114.554 0.169 0.000 2.685 133 T HA -0.201 4.150 4.350 0.002 0.000 0.268 133 T C 1.025 175.871 174.700 0.243 0.000 1.034 133 T CA 1.951 64.203 62.100 0.253 0.000 1.149 133 T CB -0.249 68.809 68.868 0.317 0.000 0.860 133 T HN 0.826 nan 8.240 nan 0.000 0.449 134 D N 0.035 120.550 120.400 0.191 0.000 2.339 134 D HA 0.143 4.784 4.640 0.002 0.000 0.217 134 D C 0.737 177.092 176.300 0.092 0.000 1.050 134 D CA 0.020 54.114 54.000 0.157 0.000 0.856 134 D CB 0.098 40.999 40.800 0.167 0.000 0.922 134 D HN 0.388 nan 8.370 nan 0.000 0.518 138 L N 0.972 122.439 121.223 0.405 0.000 2.017 138 L HA -0.100 4.242 4.340 0.002 0.000 0.208 138 L C 2.269 179.400 176.870 0.434 0.000 1.073 138 L CA 2.720 57.873 54.840 0.523 0.000 0.745 138 L CB -0.920 41.357 42.059 0.364 0.000 0.894 138 L HN 0.532 nan 8.230 nan 0.000 0.432 139 H N -1.519 117.672 119.070 0.201 0.000 2.353 139 H HA -0.130 4.427 4.556 0.002 0.000 0.300 139 H C 1.919 177.379 175.328 0.221 0.000 1.090 139 H CA 1.564 57.734 56.048 0.203 0.000 1.327 139 H CB -0.001 29.902 29.762 0.235 0.000 1.383 139 H HN 0.419 nan 8.280 nan 0.000 0.508 140 T N 0.624 115.380 114.554 0.336 0.000 2.746 140 T HA -0.118 4.234 4.350 0.002 0.000 0.267 140 T C 2.329 177.190 174.700 0.269 0.000 1.039 140 T CA 0.983 63.264 62.100 0.302 0.000 1.142 140 T CB -0.338 68.622 68.868 0.152 0.000 0.866 140 T HN 0.425 nan 8.240 nan 0.000 0.444 141 A N 0.942 123.866 122.820 0.173 0.000 1.933 141 A HA 0.001 4.322 4.320 0.002 0.000 0.218 141 A C 2.275 179.969 177.584 0.183 0.000 1.175 141 A CA 1.147 53.244 52.037 0.101 0.000 0.628 141 A CB -0.728 18.240 19.000 -0.054 0.000 0.814 141 A HN 0.518 nan 8.150 nan 0.000 0.444 142 I N -0.432 120.269 120.570 0.218 0.000 2.252 142 I HA -0.203 3.968 4.170 0.002 0.000 0.245 142 I C 1.940 178.141 176.117 0.141 0.000 1.102 142 I CA 1.346 62.759 61.300 0.188 0.000 1.385 142 I CB -0.362 37.722 38.000 0.140 0.000 1.064 142 I HN 0.213 nan 8.210 nan 0.000 0.414 143 D N 1.031 121.482 120.400 0.086 0.000 2.123 143 D HA -0.167 4.475 4.640 0.002 0.000 0.196 143 D C 2.256 178.374 176.300 -0.303 0.000 0.992 143 D CA 1.613 55.562 54.000 -0.086 0.000 0.833 143 D CB -0.172 40.606 40.800 -0.038 0.000 0.954 143 D HN 0.331 nan 8.370 nan 0.000 0.455 144 A N 0.045 122.733 122.820 -0.220 0.000 1.883 144 A HA -0.243 4.078 4.320 0.002 0.000 0.217 144 A C 2.229 179.852 177.584 0.064 0.000 1.186 144 A CA 1.549 53.514 52.037 -0.120 0.000 0.624 144 A CB -1.176 17.883 19.000 0.099 0.000 0.822 144 A HN 0.373 nan 8.150 nan 0.000 0.444 145 Y N 1.455 121.748 120.300 -0.013 0.000 2.097 145 Y HA -0.268 4.284 4.550 0.002 0.000 0.282 145 Y C 2.173 178.047 175.900 -0.044 0.000 1.152 145 Y CA 2.348 60.443 58.100 -0.008 0.000 1.136 145 Y CB -0.285 38.182 38.460 0.012 0.000 0.975 145 Y HN 0.335 nan 8.280 nan 0.000 0.498 146 N N 0.324 119.023 118.700 -0.002 0.000 2.309 146 N HA -0.117 4.624 4.740 0.002 0.000 0.182 146 N C 1.466 176.864 175.510 -0.188 0.000 1.018 146 N CA 1.362 54.350 53.050 -0.102 0.000 0.876 146 N CB -0.337 38.149 38.487 -0.002 0.000 0.972 146 N HN 0.434 nan 8.380 nan 0.000 0.434 147 L N -0.491 120.614 121.223 -0.197 0.000 2.591 147 L HA 0.180 4.522 4.340 0.002 0.000 0.228 147 L C 1.073 177.730 176.870 -0.355 0.000 1.133 147 L CA 0.098 54.800 54.840 -0.229 0.000 0.880 147 L CB -0.251 41.693 42.059 -0.192 0.000 1.033 147 L HN 0.171 nan 8.230 nan 0.000 0.450 148 G N -1.058 107.545 108.800 -0.328 0.000 2.136 148 G HA2 -0.320 3.641 3.960 0.002 0.000 0.242 148 G HA3 -0.320 3.641 3.960 0.002 0.000 0.242 148 G C -0.034 174.657 174.900 -0.348 0.000 0.989 148 G CA -0.367 44.516 45.100 -0.363 0.000 0.682 148 G HN 0.287 nan 8.290 nan 0.000 0.522 149 Y N 1.142 121.360 120.300 -0.136 0.000 2.309 149 Y HA 0.412 4.963 4.550 0.002 0.000 0.327 149 Y C 0.951 176.822 175.900 -0.048 0.000 1.172 149 Y CA -0.506 57.552 58.100 -0.070 0.000 1.280 149 Y CB 0.648 39.087 38.460 -0.035 0.000 1.234 149 Y HN 0.063 nan 8.280 nan 0.000 0.512 150 D N 2.920 123.398 120.400 0.130 0.000 2.414 150 D HA 0.248 4.890 4.640 0.002 0.000 0.242 150 D C -0.484 175.873 176.300 0.094 0.000 1.129 150 D CA 0.433 54.484 54.000 0.084 0.000 0.885 150 D CB 0.786 41.619 40.800 0.055 0.000 1.198 150 D HN 0.336 nan 8.370 nan 0.000 0.437 151 I N 1.613 122.216 120.570 0.055 0.000 2.465 151 I HA 0.227 4.398 4.170 0.002 0.000 0.291 151 I C 0.201 176.299 176.117 -0.033 0.000 1.014 151 I CA -0.627 60.679 61.300 0.010 0.000 1.093 151 I CB 1.706 39.707 38.000 0.002 0.000 1.267 151 I HN 0.056 nan 8.210 nan 0.000 0.431 152 E N 6.271 126.435 120.200 -0.059 0.000 2.199 152 E HA 0.566 4.918 4.350 0.002 0.000 0.269 152 E C -1.157 175.369 176.600 -0.123 0.000 0.899 152 E CA -0.818 55.536 56.400 -0.076 0.000 0.772 152 E CB 2.757 32.425 29.700 -0.054 0.000 1.155 152 E HN 0.303 nan 8.360 nan 0.000 0.408 153 I N 2.724 123.219 120.570 -0.126 0.000 2.389 153 I HA 0.181 4.352 4.170 0.002 0.000 0.288 153 I C -0.136 175.936 176.117 -0.075 0.000 0.999 153 I CA -0.881 60.331 61.300 -0.146 0.000 1.129 153 I CB 1.542 39.439 38.000 -0.172 0.000 1.288 153 I HN 0.306 nan 8.210 nan 0.000 0.444 154 V N 7.383 127.256 119.914 -0.068 0.000 2.352 154 V HA 0.069 4.190 4.120 0.002 0.000 0.253 154 V C 1.631 177.722 176.094 -0.004 0.000 1.083 154 V CA -0.282 61.993 62.300 -0.041 0.000 0.993 154 V CB 0.300 32.089 31.823 -0.056 0.000 1.111 154 V HN 0.795 nan 8.190 nan 0.000 0.490 155 K N 6.702 127.112 120.400 0.016 0.000 2.044 155 K HA -0.116 4.206 4.320 0.002 0.000 0.210 155 K C -0.514 176.139 176.600 0.088 0.000 1.049 155 K CA 1.761 58.086 56.287 0.064 0.000 0.927 155 K CB -0.453 32.079 32.500 0.053 0.000 0.713 155 K HN 0.581 nan 8.250 nan 0.000 0.443 156 P HA 0.018 nan 4.420 nan 0.000 0.245 156 P C -0.278 177.025 177.300 0.006 0.000 1.212 156 P CA 0.852 63.972 63.100 0.034 0.000 0.774 156 P CB 0.410 32.120 31.700 0.017 0.000 0.999 157 A N -0.191 122.624 122.820 -0.007 0.000 2.594 157 A HA 0.429 4.750 4.320 0.002 0.000 0.287 157 A C 0.491 178.050 177.584 -0.041 0.000 1.227 157 A CA -0.225 51.775 52.037 -0.062 0.000 0.952 157 A CB 0.000 18.940 19.000 -0.101 0.000 1.161 157 A HN 0.091 nan 8.150 nan 0.000 0.524 158 V N -3.969 115.975 119.914 0.049 0.000 2.914 158 V HA 1.009 5.130 4.120 0.002 0.000 0.314 158 V C -0.368 175.828 176.094 0.170 0.000 1.084 158 V CA -0.535 61.833 62.300 0.113 0.000 0.963 158 V CB 1.250 33.171 31.823 0.163 0.000 1.025 158 V HN 1.051 nan 8.190 nan 0.000 0.432 159 A N 1.829 124.736 122.820 0.144 0.000 2.604 159 A HA 0.921 5.242 4.320 0.002 0.000 0.295 159 A C -0.664 176.962 177.584 0.070 0.000 1.067 159 A CA 0.016 52.075 52.037 0.037 0.000 0.683 159 A CB 1.766 20.750 19.000 -0.026 0.000 1.281 159 A HN 1.706 nan 8.150 nan 0.000 0.407 160 S N -0.315 115.388 115.700 0.005 0.000 2.667 160 S HA 0.651 5.122 4.470 0.002 0.000 0.292 160 S C 0.763 175.245 174.600 -0.196 0.000 1.126 160 S CA -0.492 57.701 58.200 -0.011 0.000 0.881 160 S CB 0.922 64.234 63.200 0.186 0.000 1.132 160 S HN 0.634 nan 8.310 nan 0.000 0.492 161 I N 0.742 121.025 120.570 -0.478 0.000 2.353 161 I HA 0.041 4.212 4.170 0.002 0.000 0.248 161 I C 0.203 175.960 176.117 -0.600 0.000 1.119 161 I CA 0.543 61.382 61.300 -0.767 0.000 1.417 161 I CB 0.010 37.146 38.000 -1.441 0.000 1.078 161 I HN 0.414 nan 8.210 nan 0.000 0.421 162 W N 2.668 123.978 121.300 0.017 0.000 2.329 162 W HA 0.294 4.956 4.660 0.002 0.000 0.312 162 W C -1.834 174.714 176.519 0.049 0.000 1.054 162 W CA -2.134 55.225 57.345 0.022 0.000 1.245 162 W CB 0.076 29.547 29.460 0.017 0.000 1.255 162 W HN -0.124 nan 8.180 nan 0.000 0.436 163 P HA -0.275 nan 4.420 nan 0.000 0.216 163 P C 1.450 178.878 177.300 0.214 0.000 1.150 163 P CA 2.233 65.433 63.100 0.167 0.000 0.843 163 P CB 0.174 31.936 31.700 0.103 0.000 0.787 164 E N 0.174 120.490 120.200 0.194 0.000 2.150 164 E HA -0.179 4.172 4.350 0.002 0.000 0.193 164 E C 1.402 178.105 176.600 0.172 0.000 0.985 164 E CA 1.190 57.680 56.400 0.151 0.000 0.814 164 E CB -1.156 28.601 29.700 0.095 0.000 0.752 164 E HN 0.191 nan 8.360 nan 0.000 0.466 165 N N 0.697 119.527 118.700 0.217 0.000 2.171 165 N HA -0.121 4.620 4.740 0.002 0.000 0.184 165 N C 1.718 177.380 175.510 0.252 0.000 1.021 165 N CA 1.369 54.545 53.050 0.210 0.000 0.854 165 N CB -0.753 37.893 38.487 0.266 0.000 0.994 165 N HN 0.420 nan 8.380 nan 0.000 0.426 166 H N 1.001 120.171 119.070 0.168 0.000 2.319 166 H HA -0.029 4.528 4.556 0.002 0.000 0.299 166 H C 1.674 177.044 175.328 0.071 0.000 1.092 166 H CA 1.804 57.920 56.048 0.114 0.000 1.302 166 H CB 0.115 29.935 29.762 0.096 0.000 1.373 166 H HN 0.093 nan 8.280 nan 0.000 0.497 167 Q N -0.491 119.362 119.800 0.089 0.000 2.119 167 Q HA -0.134 4.207 4.340 0.002 0.000 0.201 167 Q C 2.356 178.326 176.000 -0.049 0.000 0.972 167 Q CA 1.311 57.110 55.803 -0.007 0.000 0.847 167 Q CB -0.680 28.102 28.738 0.073 0.000 0.903 167 Q HN 0.555 nan 8.270 nan 0.000 0.433 168 F N 1.385 121.278 119.950 -0.094 0.000 2.095 168 F HA -0.246 4.282 4.527 0.002 0.000 0.298 168 F C 2.136 177.797 175.800 -0.230 0.000 1.104 168 F CA 1.751 59.675 58.000 -0.126 0.000 1.232 168 F CB -0.297 38.637 39.000 -0.111 0.000 0.987 168 F HN 0.050 nan 8.300 nan 0.000 0.475 169 A N 0.936 123.603 122.820 -0.256 0.000 1.877 169 A HA -0.128 4.194 4.320 0.002 0.000 0.216 169 A C 2.311 179.233 177.584 -1.103 0.000 1.186 169 A CA 1.814 53.439 52.037 -0.687 0.000 0.620 169 A CB -1.270 17.480 19.000 -0.416 0.000 0.822 169 A HN 0.525 nan 8.150 nan 0.000 0.443 170 L N -0.668 120.188 121.223 -0.613 0.000 2.042 170 L HA -0.185 4.156 4.340 0.002 0.000 0.210 170 L C 2.839 179.536 176.870 -0.288 0.000 1.076 170 L CA 1.286 55.927 54.840 -0.331 0.000 0.749 170 L CB -0.904 41.013 42.059 -0.237 0.000 0.893 170 L HN 0.513 nan 8.230 nan 0.000 0.432 171 G N -1.530 107.068 108.800 -0.338 0.000 2.422 171 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 171 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 171 G C 1.333 176.022 174.900 -0.353 0.000 1.146 171 G CA 0.990 45.917 45.100 -0.289 0.000 0.769 171 G HN 0.412 nan 8.290 nan 0.000 0.547 172 H N -0.133 118.525 119.070 -0.687 0.000 2.321 172 H HA -0.024 4.533 4.556 0.002 0.000 0.300 172 H C 2.269 177.409 175.328 -0.313 0.000 1.087 172 H CA 1.606 57.278 56.048 -0.626 0.000 1.319 172 H CB -0.175 29.049 29.762 -0.896 0.000 1.379 172 H HN 0.282 nan 8.280 nan 0.000 0.501 173 F N 1.105 120.963 119.950 -0.152 0.000 2.069 173 F HA -0.140 4.388 4.527 0.002 0.000 0.298 173 F C 2.666 178.363 175.800 -0.172 0.000 1.113 173 F CA 1.641 59.559 58.000 -0.137 0.000 1.214 173 F CB -0.914 38.040 39.000 -0.077 0.000 0.978 173 F HN 0.190 nan 8.300 nan 0.000 0.474 174 K N 0.020 120.434 120.400 0.024 0.000 2.001 174 K HA -0.140 4.181 4.320 0.002 0.000 0.208 174 K C 1.761 178.306 176.600 -0.093 0.000 1.048 174 K CA 1.603 57.867 56.287 -0.038 0.000 0.932 174 K CB -0.097 32.372 32.500 -0.052 0.000 0.715 174 K HN 0.151 nan 8.250 nan 0.000 0.437 175 N N -0.585 118.024 118.700 -0.151 0.000 2.395 175 N HA -0.028 4.713 4.740 0.002 0.000 0.175 175 N C 1.273 176.659 175.510 -0.208 0.000 1.029 175 N CA 1.086 54.042 53.050 -0.156 0.000 0.897 175 N CB 0.332 38.729 38.487 -0.150 0.000 0.991 175 N HN 0.194 nan 8.380 nan 0.000 0.441 176 T N 0.563 114.909 114.554 -0.346 0.000 3.046 176 T HA 0.284 4.636 4.350 0.002 0.000 0.242 176 T C 1.865 176.279 174.700 -0.476 0.000 1.018 176 T CA 0.099 61.925 62.100 -0.456 0.000 1.131 176 T CB 0.427 68.824 68.868 -0.785 0.000 0.904 176 T HN 0.015 nan 8.240 nan 0.000 0.459 177 L N 0.591 121.552 121.223 -0.436 0.000 2.529 177 L HA 0.331 4.672 4.340 0.002 0.000 0.223 177 L C 1.804 178.651 176.870 -0.039 0.000 1.113 177 L CA 0.328 54.946 54.840 -0.369 0.000 0.861 177 L CB -0.395 41.557 42.059 -0.178 0.000 1.012 177 L HN 0.486 nan 8.230 nan 0.000 0.461 178 G N 1.093 109.864 108.800 -0.050 0.000 2.176 178 G HA2 -0.278 3.683 3.960 0.002 0.000 0.252 178 G HA3 -0.278 3.683 3.960 0.002 0.000 0.252 178 G C 0.409 175.318 174.900 0.016 0.000 1.024 178 G CA 0.196 45.298 45.100 0.004 0.000 0.755 178 G HN 0.512 nan 8.290 nan 0.000 0.507 179 A N -0.439 122.389 122.820 0.013 0.000 2.386 179 A HA 0.619 4.940 4.320 0.002 0.000 0.248 179 A C 0.700 178.267 177.584 -0.029 0.000 1.082 179 A CA 0.565 52.602 52.037 -0.000 0.000 0.789 179 A CB 0.468 19.462 19.000 -0.010 0.000 1.025 179 A HN 0.621 nan 8.150 nan 0.000 0.490 180 K N 2.039 122.410 120.400 -0.049 0.000 2.227 180 K HA 0.467 4.789 4.320 0.002 0.000 0.280 180 K C -1.116 175.432 176.600 -0.086 0.000 1.041 180 K CA -0.224 56.013 56.287 -0.083 0.000 0.905 180 K CB 0.285 32.736 32.500 -0.081 0.000 1.068 180 K HN 0.650 nan 8.250 nan 0.000 0.470 181 L N 5.664 126.824 121.223 -0.103 0.000 2.290 181 L HA 0.299 4.641 4.340 0.002 0.000 0.284 181 L C -0.024 176.787 176.870 -0.099 0.000 1.078 181 L CA -0.774 54.018 54.840 -0.079 0.000 0.815 181 L CB 1.075 43.098 42.059 -0.060 0.000 1.162 181 L HN 0.435 nan 8.230 nan 0.000 0.435 182 V N -0.733 119.141 119.914 -0.066 0.000 2.960 182 V HA 0.668 4.789 4.120 0.002 0.000 0.315 182 V C -0.648 175.428 176.094 -0.029 0.000 1.087 182 V CA -0.943 61.325 62.300 -0.054 0.000 0.982 182 V CB 2.058 33.852 31.823 -0.049 0.000 1.039 182 V HN 0.732 nan 8.190 nan 0.000 0.437 183 D N 1.156 121.547 120.400 -0.015 0.000 2.511 183 D HA 0.214 4.855 4.640 0.002 0.000 0.276 183 D C 1.049 177.341 176.300 -0.012 0.000 1.220 183 D CA 0.053 54.050 54.000 -0.004 0.000 1.077 183 D CB 0.346 41.152 40.800 0.010 0.000 1.126 183 D HN 0.736 nan 8.370 nan 0.000 0.583 184 E N -0.285 119.910 120.200 -0.010 0.000 2.409 184 E HA -0.176 4.176 4.350 0.002 0.000 0.198 184 E C 0.078 176.668 176.600 -0.017 0.000 1.024 184 E CA 0.618 57.006 56.400 -0.020 0.000 0.861 184 E CB -0.516 29.174 29.700 -0.017 0.000 0.788 184 E HN 0.364 nan 8.360 nan 0.000 0.521 185 N N 1.101 119.797 118.700 -0.006 0.000 2.314 185 N HA 0.126 4.867 4.740 0.002 0.000 0.200 185 N C 0.440 175.947 175.510 -0.005 0.000 1.135 185 N CA 0.061 53.110 53.050 -0.002 0.000 0.835 185 N CB 0.336 38.828 38.487 0.008 0.000 0.989 185 N HN 0.158 nan 8.380 nan 0.000 0.478 186 L N -0.206 121.010 121.223 -0.013 0.000 3.843 186 L HA -0.254 4.088 4.340 0.002 0.000 0.411 186 L C -0.671 176.196 176.870 -0.005 0.000 1.205 186 L CA 0.454 55.285 54.840 -0.016 0.000 0.945 186 L CB -1.628 40.420 42.059 -0.019 0.000 1.929 186 L HN 0.190 nan 8.230 nan 0.000 0.934 187 N N 0.946 119.648 118.700 0.005 0.000 2.430 187 N HA 0.244 4.985 4.740 0.002 0.000 0.292 187 N C 0.068 175.584 175.510 0.010 0.000 1.051 187 N CA -0.407 52.657 53.050 0.024 0.000 0.917 187 N CB 1.461 39.975 38.487 0.044 0.000 1.164 187 N HN 0.212 nan 8.380 nan 0.000 0.484 188 E N 1.808 122.011 120.200 0.004 0.000 2.452 188 E HA 0.025 4.376 4.350 0.002 0.000 0.261 188 E C -0.617 175.915 176.600 -0.114 0.000 0.987 188 E CA -0.029 56.300 56.400 -0.118 0.000 0.926 188 E CB 0.515 30.081 29.700 -0.222 0.000 0.934 188 E HN 0.373 nan 8.360 nan 0.000 0.452 189 L N 4.963 126.064 121.223 -0.203 0.000 2.307 189 L HA 0.403 4.745 4.340 0.002 0.000 0.282 189 L C -0.458 176.243 176.870 -0.283 0.000 1.051 189 L CA -0.547 54.232 54.840 -0.101 0.000 0.804 189 L CB 0.616 42.649 42.059 -0.044 0.000 1.197 189 L HN 0.542 nan 8.230 nan 0.000 0.431 190 F N 0.000 119.955 119.950 0.008 0.000 2.286 190 F HA 0.000 4.528 4.527 0.002 0.000 0.279 190 F CA 0.000 58.003 58.000 0.006 0.000 1.383 190 F CB 0.000 39.003 39.000 0.004 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574