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 3mi0_1_U DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXXGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.119 176.117 0.004 0.000 1.063 7 I CA 0.000 61.300 61.300 0.001 0.000 1.566 7 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 8 S N 3.839 119.541 115.700 0.005 0.000 2.404 8 S HA 0.427 4.897 4.470 -0.001 0.000 0.309 8 S C -1.186 173.421 174.600 0.012 0.000 1.076 8 S CA -1.459 56.746 58.200 0.009 0.000 1.095 8 S CB 0.491 63.697 63.200 0.010 0.000 0.972 8 S HN 0.569 nan 8.310 nan 0.000 0.484 9 P HA -0.238 nan 4.420 nan 0.000 0.214 9 P C 1.078 178.398 177.300 0.032 0.000 1.169 9 P CA 1.539 64.652 63.100 0.022 0.000 0.908 9 P CB 0.086 31.801 31.700 0.025 0.000 0.791 10 E N -0.011 120.209 120.200 0.033 0.000 2.070 10 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 10 E C 2.397 179.021 176.600 0.041 0.000 1.004 10 E CA 1.360 57.785 56.400 0.041 0.000 0.805 10 E CB -0.367 29.353 29.700 0.033 0.000 0.744 10 E HN 0.492 nan 8.360 nan 0.000 0.451 11 Q N 0.490 120.308 119.800 0.029 0.000 1.975 11 Q HA -0.182 4.158 4.340 -0.001 0.000 0.205 11 Q C 2.397 178.413 176.000 0.026 0.000 0.990 11 Q CA 1.466 57.284 55.803 0.025 0.000 0.845 11 Q CB -0.393 28.354 28.738 0.016 0.000 0.913 11 Q HN 0.262 nan 8.270 nan 0.000 0.420 12 A N 1.195 124.024 122.820 0.015 0.000 1.915 12 A HA -0.305 4.014 4.320 -0.001 0.000 0.220 12 A C 2.099 179.686 177.584 0.006 0.000 1.198 12 A CA 2.218 54.254 52.037 -0.001 0.000 0.647 12 A CB -0.759 18.234 19.000 -0.012 0.000 0.825 12 A HN 0.482 nan 8.150 nan 0.000 0.456 13 M N -1.762 117.868 119.600 0.049 0.000 2.229 13 M HA -0.116 4.364 4.480 -0.001 0.000 0.264 13 M C 2.276 178.680 176.300 0.173 0.000 1.063 13 M CA 1.654 57.030 55.300 0.127 0.000 1.114 13 M CB -0.052 32.643 32.600 0.159 0.000 1.387 13 M HN 0.439 nan 8.290 nan 0.000 0.420 14 R N -0.455 120.111 120.500 0.110 0.000 2.073 14 R HA -0.144 4.196 4.340 -0.001 0.000 0.229 14 R C 2.017 178.367 176.300 0.084 0.000 1.120 14 R CA 1.521 57.684 56.100 0.104 0.000 0.967 14 R CB -0.075 30.266 30.300 0.067 0.000 0.862 14 R HN 0.276 nan 8.270 nan 0.000 0.436 15 E N 0.628 120.856 120.200 0.046 0.000 2.021 15 E HA -0.216 4.134 4.350 -0.001 0.000 0.200 15 E C 1.896 178.500 176.600 0.006 0.000 1.015 15 E CA 1.849 58.259 56.400 0.015 0.000 0.824 15 E CB 0.031 29.727 29.700 -0.006 0.000 0.762 15 E HN 0.173 nan 8.360 nan 0.000 0.454 16 R N -0.290 120.195 120.500 -0.026 0.000 2.094 16 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 16 R C 2.720 179.057 176.300 0.062 0.000 1.137 16 R CA 1.538 57.583 56.100 -0.091 0.000 0.943 16 R CB -0.839 29.227 30.300 -0.390 0.000 0.850 16 R HN 0.136 nan 8.270 nan 0.000 0.433 17 S N 0.424 116.294 115.700 0.283 0.000 2.374 17 S HA -0.187 4.282 4.470 -0.001 0.000 0.227 17 S C 1.842 176.463 174.600 0.034 0.000 1.037 17 S CA 1.358 59.777 58.200 0.365 0.000 1.024 17 S CB -0.119 63.339 63.200 0.430 0.000 0.861 17 S HN 0.242 nan 8.310 nan 0.000 0.456 18 E N 0.851 121.076 120.200 0.042 0.000 2.106 18 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 18 E C 2.108 178.676 176.600 -0.053 0.000 0.984 18 E CA 0.718 57.115 56.400 -0.004 0.000 0.806 18 E CB -0.600 29.109 29.700 0.015 0.000 0.750 18 E HN 0.548 nan 8.360 nan 0.000 0.458 19 L N 0.323 121.515 121.223 -0.051 0.000 2.042 19 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 19 L C 2.244 179.050 176.870 -0.107 0.000 1.076 19 L CA 1.618 56.422 54.840 -0.060 0.000 0.749 19 L CB -0.209 41.822 42.059 -0.047 0.000 0.893 19 L HN 0.067 nan 8.230 nan 0.000 0.432 20 A N -0.423 122.275 122.820 -0.204 0.000 1.897 20 A HA -0.220 4.100 4.320 -0.001 0.000 0.215 20 A C 2.415 179.763 177.584 -0.393 0.000 1.181 20 A CA 1.485 53.307 52.037 -0.359 0.000 0.620 20 A CB -0.584 17.979 19.000 -0.727 0.000 0.821 20 A HN 0.448 nan 8.150 nan 0.000 0.443 21 R N -0.025 120.223 120.500 -0.420 0.000 2.096 21 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 21 R C 2.085 178.345 176.300 -0.068 0.000 1.127 21 R CA 1.742 57.739 56.100 -0.172 0.000 0.968 21 R CB -0.228 30.040 30.300 -0.053 0.000 0.861 21 R HN 0.512 nan 8.270 nan 0.000 0.440 22 K N -0.711 119.649 120.400 -0.066 0.000 1.991 22 K HA -0.112 4.207 4.320 -0.001 0.000 0.212 22 K C 2.087 178.675 176.600 -0.019 0.000 1.049 22 K CA 1.556 57.826 56.287 -0.029 0.000 0.932 22 K CB -0.488 31.997 32.500 -0.026 0.000 0.717 22 K HN 0.355 nan 8.250 nan 0.000 0.441 23 G N 1.571 110.353 108.800 -0.030 0.000 2.469 23 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 23 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 23 G C 1.516 176.426 174.900 0.016 0.000 1.150 23 G CA 1.028 46.123 45.100 -0.008 0.000 0.763 23 G HN 0.185 nan 8.290 nan 0.000 0.561 24 I N 1.198 121.776 120.570 0.013 0.000 2.286 24 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 24 I C 3.296 179.437 176.117 0.041 0.000 1.104 24 I CA 0.824 62.151 61.300 0.046 0.000 1.397 24 I CB -0.291 37.748 38.000 0.066 0.000 1.072 24 I HN 0.238 nan 8.210 nan 0.000 0.417 25 A N 0.965 123.802 122.820 0.028 0.000 1.908 25 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 25 A C 2.356 179.956 177.584 0.025 0.000 1.181 25 A CA 1.769 53.822 52.037 0.027 0.000 0.627 25 A CB -0.678 18.334 19.000 0.020 0.000 0.818 25 A HN 0.391 nan 8.150 nan 0.000 0.445 26 R N -0.559 119.955 120.500 0.023 0.000 2.346 26 R HA 0.268 4.607 4.340 -0.001 0.000 0.199 26 R C 0.418 176.739 176.300 0.033 0.000 1.015 26 R CA 0.573 56.687 56.100 0.023 0.000 1.058 26 R CB -0.330 29.979 30.300 0.016 0.000 0.921 26 R HN 0.492 nan 8.270 nan 0.000 0.475 27 A N 0.601 123.447 122.820 0.044 0.000 2.322 27 A HA 0.450 4.769 4.320 -0.001 0.000 0.327 27 A C -0.654 176.962 177.584 0.053 0.000 1.134 27 A CA -0.918 51.156 52.037 0.061 0.000 0.831 27 A CB 0.831 19.887 19.000 0.093 0.000 1.288 27 A HN 0.106 nan 8.150 nan 0.000 0.472 28 K N 0.589 121.024 120.400 0.060 0.000 2.402 28 K HA 0.190 4.510 4.320 -0.001 0.000 0.265 28 K C 0.106 176.727 176.600 0.035 0.000 0.978 28 K CA 0.361 56.675 56.287 0.046 0.000 0.913 28 K CB 0.123 32.657 32.500 0.056 0.000 0.954 28 K HN 0.586 nan 8.250 nan 0.000 0.511 29 S N -0.089 115.625 115.700 0.024 0.000 2.638 29 S HA 0.597 5.066 4.470 -0.001 0.000 0.298 29 S C -0.537 174.069 174.600 0.009 0.000 1.111 29 S CA -0.889 57.319 58.200 0.013 0.000 1.027 29 S CB 1.588 64.793 63.200 0.009 0.000 1.064 29 S HN 0.296 nan 8.310 nan 0.000 0.525 30 V N 1.812 121.727 119.914 0.002 0.000 2.925 30 V HA 0.752 4.872 4.120 -0.001 0.000 0.311 30 V C -0.674 175.436 176.094 0.026 0.000 1.104 30 V CA -0.876 61.432 62.300 0.013 0.000 0.954 30 V CB 1.714 33.527 31.823 -0.016 0.000 1.022 30 V HN 0.781 nan 8.190 nan 0.000 0.427 31 V N 0.108 120.051 119.914 0.047 0.000 2.876 31 V HA 1.076 5.196 4.120 -0.001 0.000 0.312 31 V C -0.360 175.775 176.094 0.068 0.000 1.085 31 V CA -0.766 61.557 62.300 0.039 0.000 0.945 31 V CB 1.811 33.624 31.823 -0.016 0.000 1.017 31 V HN 1.547 nan 8.190 nan 0.000 0.428 32 A N 4.583 127.424 122.820 0.034 0.000 2.398 32 A HA 0.971 5.290 4.320 -0.001 0.000 0.301 32 A C -1.160 176.379 177.584 -0.075 0.000 1.041 32 A CA -0.606 51.376 52.037 -0.092 0.000 0.711 32 A CB 1.469 20.417 19.000 -0.086 0.000 1.240 32 A HN 2.048 nan 8.150 nan 0.000 0.420 33 L N -0.244 120.915 121.223 -0.107 0.000 2.434 33 L HA 0.950 5.290 4.340 -0.001 0.000 0.260 33 L C 0.012 176.912 176.870 0.051 0.000 0.983 33 L CA -1.081 53.746 54.840 -0.022 0.000 0.820 33 L CB 0.958 43.023 42.059 0.010 0.000 1.361 33 L HN 0.948 nan 8.230 nan 0.000 0.410 34 A N 1.710 124.580 122.820 0.084 0.000 2.425 34 A HA 0.666 4.986 4.320 -0.001 0.000 0.249 34 A C -0.705 177.092 177.584 0.356 0.000 1.084 34 A CA 0.197 52.329 52.037 0.158 0.000 0.781 34 A CB -0.118 18.953 19.000 0.118 0.000 1.019 34 A HN 1.183 nan 8.150 nan 0.000 0.490 35 Y N -1.714 118.646 120.300 0.100 0.000 2.715 35 Y HA 0.634 5.184 4.550 -0.000 0.000 0.331 35 Y C 1.009 176.940 175.900 0.052 0.000 1.197 35 Y CA -0.414 57.743 58.100 0.096 0.000 1.079 35 Y CB 0.767 39.265 38.460 0.064 0.000 1.298 35 Y HN 0.707 nan 8.280 nan 0.000 0.477 36 A N 0.909 123.715 122.820 -0.024 0.000 1.892 36 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 36 A C 1.901 179.231 177.584 -0.422 0.000 1.188 36 A CA 2.352 54.300 52.037 -0.148 0.000 0.631 36 A CB -1.731 17.283 19.000 0.023 0.000 0.822 36 A HN 1.284 nan 8.150 nan 0.000 0.447 37 G N -2.631 105.611 108.800 -0.929 0.000 2.985 37 G HA2 0.440 4.400 3.960 -0.001 0.000 0.209 37 G HA3 0.440 4.400 3.960 -0.001 0.000 0.209 37 G C 0.788 175.246 174.900 -0.736 0.000 1.165 37 G CA 0.821 45.500 45.100 -0.703 0.000 0.776 37 G HN 1.504 nan 8.290 nan 0.000 0.541 38 G N -1.362 106.857 108.800 -0.968 0.000 2.061 38 G HA2 0.144 4.103 3.960 -0.001 0.000 0.059 38 G HA3 0.144 4.103 3.960 -0.001 0.000 0.059 38 G C -1.285 173.465 174.900 -0.249 0.000 1.013 38 G CA 0.052 44.907 45.100 -0.408 0.000 1.185 38 G HN 0.645 nan 8.290 nan 0.000 0.410 39 V N 0.888 120.814 119.914 0.020 0.000 2.789 39 V HA 0.768 4.887 4.120 -0.001 0.000 0.311 39 V C -0.924 175.223 176.094 0.088 0.000 1.073 39 V CA -0.578 61.748 62.300 0.043 0.000 0.921 39 V CB 1.743 33.466 31.823 -0.166 0.000 1.009 39 V HN 1.018 nan 8.190 nan 0.000 0.426 40 L N 4.146 125.343 121.223 -0.043 0.000 2.346 40 L HA 0.750 5.090 4.340 -0.001 0.000 0.276 40 L C -1.470 175.229 176.870 -0.286 0.000 1.006 40 L CA 0.088 54.846 54.840 -0.137 0.000 0.817 40 L CB 1.429 43.367 42.059 -0.202 0.000 1.272 40 L HN 0.457 nan 8.230 nan 0.000 0.421 41 F N 4.648 124.620 119.950 0.037 0.000 2.467 41 F HA 0.692 5.219 4.527 -0.001 0.000 0.336 41 F C -0.379 175.429 175.800 0.013 0.000 1.123 41 F CA -0.671 57.355 58.000 0.043 0.000 0.964 41 F CB 2.095 41.152 39.000 0.096 0.000 1.136 41 F HN 0.131 nan 8.300 nan 0.000 0.447 42 V N 2.980 123.004 119.914 0.184 0.000 2.569 42 V HA 0.863 4.982 4.120 -0.001 0.000 0.301 42 V C -0.670 175.475 176.094 0.085 0.000 1.044 42 V CA -0.815 61.544 62.300 0.098 0.000 0.874 42 V CB 1.581 33.424 31.823 0.033 0.000 1.002 42 V HN 0.887 nan 8.190 nan 0.000 0.424 43 A N 3.041 125.905 122.820 0.073 0.000 2.435 43 A HA 0.755 5.075 4.320 -0.001 0.000 0.304 43 A C -0.480 177.130 177.584 0.044 0.000 1.064 43 A CA -0.646 51.422 52.037 0.053 0.000 0.727 43 A CB 1.519 20.551 19.000 0.052 0.000 1.284 43 A HN 0.824 nan 8.150 nan 0.000 0.415 44 E N 1.351 121.572 120.200 0.035 0.000 2.104 44 E HA 0.206 4.556 4.350 -0.001 0.000 0.278 44 E C -0.918 175.707 176.600 0.043 0.000 1.127 44 E CA -0.028 56.391 56.400 0.032 0.000 0.897 44 E CB 0.159 29.874 29.700 0.025 0.000 1.043 44 E HN 0.496 nan 8.360 nan 0.000 0.410 45 N N 6.093 124.818 118.700 0.043 0.000 2.571 45 N HA 0.191 4.930 4.740 -0.001 0.000 0.286 45 N C -2.231 173.299 175.510 0.033 0.000 1.138 45 N CA -1.664 51.416 53.050 0.050 0.000 0.859 45 N CB 1.663 40.193 38.487 0.072 0.000 1.414 45 N HN 0.186 nan 8.380 nan 0.000 0.529 46 P HA -0.072 nan 4.420 nan 0.000 0.216 46 P C 0.527 177.829 177.300 0.003 0.000 1.153 46 P CA 0.517 63.623 63.100 0.010 0.000 0.844 46 P CB 0.174 31.876 31.700 0.004 0.000 0.787 47 S N 0.117 115.814 115.700 -0.005 0.000 2.566 47 S HA -0.020 4.449 4.470 -0.001 0.000 0.280 47 S C 1.508 176.106 174.600 -0.003 0.000 1.343 47 S CA -0.165 58.022 58.200 -0.022 0.000 1.036 47 S CB 0.378 63.542 63.200 -0.060 0.000 0.866 47 S HN 0.208 nan 8.310 nan 0.000 0.526 48 R N 1.639 122.133 120.500 -0.009 0.000 2.254 48 R HA 0.280 4.620 4.340 -0.001 0.000 0.193 48 R C 1.768 178.074 176.300 0.011 0.000 0.929 48 R CA 0.468 56.572 56.100 0.007 0.000 1.038 48 R CB -0.356 29.946 30.300 0.004 0.000 1.009 48 R HN 0.457 nan 8.270 nan 0.000 0.512 49 S N 1.217 116.909 115.700 -0.013 0.000 2.460 49 S HA 0.272 4.741 4.470 -0.001 0.000 0.226 49 S C 0.616 175.209 174.600 -0.012 0.000 1.057 49 S CA -0.137 58.057 58.200 -0.010 0.000 0.948 49 S CB 0.158 63.337 63.200 -0.034 0.000 0.822 49 S HN 0.084 nan 8.310 nan 0.000 0.512 50 L N 2.959 124.126 121.223 -0.092 0.000 2.313 50 L HA 0.339 4.679 4.340 -0.001 0.000 0.282 50 L C -0.085 176.842 176.870 0.094 0.000 1.092 50 L CA -0.121 54.617 54.840 -0.169 0.000 0.831 50 L CB 0.275 41.960 42.059 -0.623 0.000 1.159 50 L HN 0.192 nan 8.230 nan 0.000 0.442 51 Q N 2.940 122.935 119.800 0.324 0.000 2.266 51 Q HA 0.355 4.695 4.340 -0.001 0.000 0.261 51 Q C -0.175 176.119 176.000 0.490 0.000 0.985 51 Q CA -0.771 55.232 55.803 0.334 0.000 0.873 51 Q CB 2.492 31.375 28.738 0.241 0.000 1.306 51 Q HN 0.496 nan 8.270 nan 0.000 0.447 52 K N 0.804 121.394 120.400 0.317 0.000 2.373 52 K HA 0.330 4.650 4.320 -0.001 0.000 0.200 52 K C 0.084 176.707 176.600 0.039 0.000 1.054 52 K CA 0.309 56.693 56.287 0.162 0.000 1.065 52 K CB 0.847 33.363 32.500 0.026 0.000 0.886 52 K HN 0.458 nan 8.250 nan 0.000 0.546 53 I N 0.634 121.270 120.570 0.109 0.000 2.509 53 I HA 0.235 4.405 4.170 -0.001 0.000 0.293 53 I C -0.603 175.574 176.117 0.100 0.000 1.020 53 I CA -0.777 60.545 61.300 0.037 0.000 1.088 53 I CB 2.116 40.146 38.000 0.050 0.000 1.267 53 I HN -0.128 nan 8.210 nan 0.000 0.430 54 S N 4.157 119.813 115.700 -0.073 0.000 2.570 54 S HA 0.285 4.755 4.470 -0.001 0.000 0.270 54 S C -1.190 172.847 174.600 -0.938 0.000 1.149 54 S CA -0.716 57.219 58.200 -0.442 0.000 0.837 54 S CB 1.867 64.930 63.200 -0.229 0.000 1.124 54 S HN 0.698 nan 8.310 nan 0.000 0.465 55 E N 2.524 121.898 120.200 -1.377 0.000 2.354 55 E HA 0.340 4.689 4.350 -0.001 0.000 0.269 55 E C 0.025 176.439 176.600 -0.310 0.000 1.036 55 E CA -0.347 55.510 56.400 -0.904 0.000 0.876 55 E CB 0.599 29.915 29.700 -0.641 0.000 1.009 55 E HN 0.672 nan 8.360 nan 0.000 0.416 56 L N 3.265 124.450 121.223 -0.064 0.000 2.519 56 L HA 0.260 4.600 4.340 -0.001 0.000 0.194 56 L C 0.059 177.057 176.870 0.214 0.000 1.072 56 L CA 0.019 54.900 54.840 0.068 0.000 0.845 56 L CB 0.390 42.551 42.059 0.170 0.000 1.138 56 L HN 0.605 nan 8.230 nan 0.000 0.487 57 Y N -0.721 119.610 120.300 0.052 0.000 2.829 57 Y HA 0.152 4.702 4.550 -0.000 0.000 0.322 57 Y C 0.497 176.454 175.900 0.094 0.000 1.357 57 Y CA -1.109 57.034 58.100 0.072 0.000 1.081 57 Y CB 0.727 39.242 38.460 0.093 0.000 1.339 57 Y HN -0.071 nan 8.280 nan 0.000 0.469 58 D N 0.349 120.623 120.400 -0.210 0.000 2.204 58 D HA -0.191 4.449 4.640 -0.001 0.000 0.189 58 D C 0.979 177.328 176.300 0.082 0.000 1.006 58 D CA 1.896 55.860 54.000 -0.060 0.000 0.855 58 D CB 0.124 40.911 40.800 -0.022 0.000 0.946 58 D HN 0.320 nan 8.370 nan 0.000 0.448 59 R N -0.199 120.370 120.500 0.115 0.000 2.546 59 R HA 0.282 4.622 4.340 -0.001 0.000 0.320 59 R C -0.405 175.992 176.300 0.162 0.000 1.021 59 R CA -0.162 55.983 56.100 0.076 0.000 1.088 59 R CB 0.700 30.923 30.300 -0.127 0.000 1.278 59 R HN 0.044 nan 8.270 nan 0.000 0.557 60 V N 0.015 120.068 119.914 0.231 0.000 2.540 60 V HA 0.744 4.864 4.120 -0.001 0.000 0.302 60 V C 0.427 176.697 176.094 0.293 0.000 1.035 60 V CA -0.982 61.479 62.300 0.268 0.000 0.873 60 V CB 1.983 33.965 31.823 0.265 0.000 0.992 60 V HN 0.292 nan 8.190 nan 0.000 0.428 61 G N 2.377 111.400 108.800 0.373 0.000 2.511 61 G HA2 0.776 4.735 3.960 -0.001 0.000 0.318 61 G HA3 0.776 4.735 3.960 -0.001 0.000 0.318 61 G C -1.778 173.296 174.900 0.291 0.000 1.210 61 G CA -0.601 44.710 45.100 0.350 0.000 0.969 61 G HN 0.586 nan 8.290 nan 0.000 0.484 62 F N 0.506 120.350 119.950 -0.177 0.000 2.565 62 F HA 0.766 5.292 4.527 -0.001 0.000 0.313 62 F C -0.363 175.181 175.800 -0.426 0.000 1.091 62 F CA -0.742 57.145 58.000 -0.188 0.000 0.915 62 F CB 2.232 41.167 39.000 -0.108 0.000 1.208 62 F HN 0.789 nan 8.300 nan 0.000 0.453 63 A N 3.723 126.033 122.820 -0.850 0.000 2.520 63 A HA 0.950 5.270 4.320 -0.001 0.000 0.298 63 A C -1.807 175.197 177.584 -0.967 0.000 1.051 63 A CA -0.111 51.509 52.037 -0.695 0.000 0.690 63 A CB 1.307 20.122 19.000 -0.310 0.000 1.281 63 A HN 1.632 nan 8.150 nan 0.000 0.402 64 A N 0.280 122.591 122.820 -0.849 0.000 2.566 64 A HA 1.033 5.353 4.320 -0.001 0.000 0.292 64 A C -0.476 176.659 177.584 -0.749 0.000 1.112 64 A CA -0.089 51.416 52.037 -0.888 0.000 0.707 64 A CB 1.437 19.760 19.000 -1.129 0.000 1.302 64 A HN 2.612 nan 8.150 nan 0.000 0.409 65 A N -0.463 122.080 122.820 -0.461 0.000 2.449 65 A HA 1.007 5.326 4.320 -0.001 0.000 0.302 65 A C 0.219 177.835 177.584 0.053 0.000 1.048 65 A CA 0.259 52.192 52.037 -0.174 0.000 0.708 65 A CB 1.221 20.176 19.000 -0.074 0.000 1.274 65 A HN 2.867 nan 8.150 nan 0.000 0.410 66 G N 0.551 109.496 108.800 0.241 0.000 2.250 66 G HA2 0.153 4.112 3.960 -0.001 0.000 0.252 66 G HA3 0.153 4.112 3.960 -0.001 0.000 0.252 66 G C -0.634 174.466 174.900 0.334 0.000 1.325 66 G CA -0.379 44.881 45.100 0.267 0.000 1.091 66 G HN 0.840 nan 8.290 nan 0.000 0.476 67 K N 0.408 120.905 120.400 0.163 0.000 2.383 67 K HA 0.376 4.695 4.320 -0.001 0.000 0.286 67 K C 1.254 177.688 176.600 -0.278 0.000 1.051 67 K CA -0.228 56.057 56.287 -0.004 0.000 0.974 67 K CB 0.227 32.672 32.500 -0.091 0.000 0.968 67 K HN 0.432 nan 8.250 nan 0.000 0.475 68 F N 5.335 124.963 119.950 -0.536 0.000 2.043 68 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 68 F C 1.761 177.040 175.800 -0.870 0.000 1.121 68 F CA 2.649 59.978 58.000 -1.119 0.000 1.199 68 F CB -0.408 38.284 39.000 -0.513 0.000 0.968 68 F HN 0.844 nan 8.300 nan 0.000 0.478 69 N N -0.531 117.939 118.700 -0.383 0.000 2.192 69 N HA -0.244 4.496 4.740 -0.001 0.000 0.188 69 N C 1.434 176.663 175.510 -0.468 0.000 1.013 69 N CA 1.820 54.650 53.050 -0.367 0.000 0.863 69 N CB -0.645 37.761 38.487 -0.135 0.000 0.990 69 N HN 0.561 nan 8.380 nan 0.000 0.430 70 E N -0.066 119.819 120.200 -0.526 0.000 2.076 70 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 70 E C 1.513 177.982 176.600 -0.218 0.000 0.979 70 E CA 1.110 57.151 56.400 -0.598 0.000 0.807 70 E CB -0.226 28.893 29.700 -0.969 0.000 0.761 70 E HN 0.699 nan 8.360 nan 0.000 0.454 71 F N 0.919 120.775 119.950 -0.157 0.000 2.615 71 F HA 0.158 4.684 4.527 -0.001 0.000 0.297 71 F C 1.538 177.295 175.800 -0.073 0.000 1.124 71 F CA 0.607 58.604 58.000 -0.005 0.000 1.451 71 F CB -0.410 38.617 39.000 0.044 0.000 1.103 71 F HN -0.153 nan 8.300 nan 0.000 0.569 72 D N 0.508 120.672 120.400 -0.393 0.000 2.149 72 D HA -0.184 4.455 4.640 -0.001 0.000 0.201 72 D C 2.035 178.224 176.300 -0.185 0.000 0.972 72 D CA 1.119 54.879 54.000 -0.400 0.000 0.835 72 D CB -0.345 39.873 40.800 -0.970 0.000 0.966 72 D HN 0.174 nan 8.370 nan 0.000 0.476 73 N N -0.195 118.425 118.700 -0.133 0.000 2.069 73 N HA -0.132 4.608 4.740 -0.001 0.000 0.191 73 N C 1.584 177.152 175.510 0.097 0.000 1.031 73 N CA 0.703 53.758 53.050 0.008 0.000 0.852 73 N CB -0.113 38.429 38.487 0.093 0.000 1.018 73 N HN 0.194 nan 8.380 nan 0.000 0.423 74 L N 1.605 122.943 121.223 0.192 0.000 2.141 74 L HA -0.018 4.322 4.340 -0.001 0.000 0.209 74 L C 2.488 179.469 176.870 0.186 0.000 1.094 74 L CA 1.063 56.074 54.840 0.285 0.000 0.763 74 L CB -0.990 41.270 42.059 0.335 0.000 0.908 74 L HN 0.175 nan 8.230 nan 0.000 0.437 75 R N -0.365 120.063 120.500 -0.119 0.000 2.073 75 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 75 R C 2.405 178.560 176.300 -0.242 0.000 1.134 75 R CA 1.257 56.996 56.100 -0.601 0.000 0.952 75 R CB -0.020 29.819 30.300 -0.768 0.000 0.850 75 R HN 0.258 nan 8.270 nan 0.000 0.433 76 R N -0.631 119.795 120.500 -0.124 0.000 2.073 76 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 76 R C 2.399 178.695 176.300 -0.007 0.000 1.134 76 R CA 1.430 57.493 56.100 -0.061 0.000 0.952 76 R CB -0.623 29.653 30.300 -0.040 0.000 0.850 76 R HN 0.394 nan 8.270 nan 0.000 0.433 77 G N 0.079 108.901 108.800 0.036 0.000 2.450 77 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 77 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 77 G C 1.452 176.377 174.900 0.042 0.000 1.130 77 G CA 0.909 46.044 45.100 0.057 0.000 0.760 77 G HN 0.472 nan 8.290 nan 0.000 0.557 78 G N 0.841 109.668 108.800 0.045 0.000 2.394 78 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.215 78 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.215 78 G C 1.753 176.684 174.900 0.052 0.000 1.165 78 G CA 0.617 45.698 45.100 -0.031 0.000 0.784 78 G HN 0.432 nan 8.290 nan 0.000 0.535 79 I N 0.293 120.879 120.570 0.026 0.000 2.226 79 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 79 I C 2.831 178.984 176.117 0.060 0.000 1.100 79 I CA 1.400 62.727 61.300 0.044 0.000 1.374 79 I CB -0.122 37.873 38.000 -0.008 0.000 1.057 79 I HN 0.199 nan 8.210 nan 0.000 0.413 80 Q N 1.077 120.904 119.800 0.045 0.000 2.061 80 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 80 Q C 2.097 178.119 176.000 0.037 0.000 0.984 80 Q CA 2.122 57.947 55.803 0.036 0.000 0.846 80 Q CB -0.618 28.142 28.738 0.037 0.000 0.902 80 Q HN 0.484 nan 8.270 nan 0.000 0.421 81 F N 0.202 120.109 119.950 -0.071 0.000 2.102 81 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 81 F C 1.950 177.688 175.800 -0.104 0.000 1.105 81 F CA 1.823 59.767 58.000 -0.093 0.000 1.239 81 F CB -0.712 38.195 39.000 -0.156 0.000 0.991 81 F HN 0.167 nan 8.300 nan 0.000 0.474 82 A N 0.067 122.886 122.820 -0.000 0.000 1.877 82 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 82 A C 1.986 179.403 177.584 -0.278 0.000 1.186 82 A CA 2.003 53.908 52.037 -0.219 0.000 0.620 82 A CB -1.087 17.854 19.000 -0.099 0.000 0.822 82 A HN 0.464 nan 8.150 nan 0.000 0.443 83 D N -0.620 119.783 120.400 0.005 0.000 2.117 83 D HA -0.089 4.551 4.640 -0.001 0.000 0.197 83 D C 2.023 178.343 176.300 0.034 0.000 0.987 83 D CA 1.820 55.900 54.000 0.133 0.000 0.829 83 D CB -0.676 40.198 40.800 0.124 0.000 0.961 83 D HN 0.393 nan 8.370 nan 0.000 0.460 84 T N 1.037 115.550 114.554 -0.069 0.000 2.746 84 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 84 T C 1.953 176.590 174.700 -0.105 0.000 1.039 84 T CA 0.771 62.828 62.100 -0.073 0.000 1.142 84 T CB 0.149 68.939 68.868 -0.130 0.000 0.866 84 T HN 0.009 nan 8.240 nan 0.000 0.444 85 R N 0.740 121.071 120.500 -0.282 0.000 2.073 85 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 85 R C 2.830 179.115 176.300 -0.025 0.000 1.134 85 R CA 1.544 57.522 56.100 -0.204 0.000 0.952 85 R CB -1.332 28.701 30.300 -0.444 0.000 0.850 85 R HN 0.498 nan 8.270 nan 0.000 0.433 86 G N -0.616 108.129 108.800 -0.092 0.000 2.432 86 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.219 86 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.219 86 G C 1.412 176.387 174.900 0.126 0.000 1.135 86 G CA 0.594 45.730 45.100 0.060 0.000 0.767 86 G HN 0.365 nan 8.290 nan 0.000 0.550 87 Y N 1.652 121.951 120.300 -0.001 0.000 2.243 87 Y HA 0.264 4.814 4.550 -0.000 0.000 0.293 87 Y C 2.821 178.660 175.900 -0.102 0.000 1.124 87 Y CA 0.882 58.967 58.100 -0.027 0.000 1.159 87 Y CB -0.275 38.165 38.460 -0.033 0.000 1.008 87 Y HN 0.213 nan 8.280 nan 0.000 0.527 88 A N -1.138 121.552 122.820 -0.216 0.000 1.969 88 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 88 A C 0.953 178.083 177.584 -0.756 0.000 1.169 88 A CA 1.507 53.246 52.037 -0.497 0.000 0.635 88 A CB -0.645 18.056 19.000 -0.499 0.000 0.810 88 A HN 0.557 nan 8.150 nan 0.000 0.445 89 Y N -1.765 118.453 120.300 -0.137 0.000 2.710 89 Y HA 0.510 5.060 4.550 -0.001 0.000 0.117 89 Y C 0.193 176.039 175.900 -0.091 0.000 0.875 89 Y CA -0.217 57.819 58.100 -0.106 0.000 1.795 89 Y CB 0.077 38.486 38.460 -0.086 0.000 1.154 89 Y HN 0.220 nan 8.280 nan 0.000 0.308 90 D N -1.662 118.828 120.400 0.150 0.000 2.596 90 D HA 0.344 4.983 4.640 -0.001 0.000 0.234 90 D C 0.286 176.665 176.300 0.132 0.000 1.181 90 D CA -0.511 53.542 54.000 0.088 0.000 0.856 90 D CB 1.490 42.327 40.800 0.062 0.000 1.498 90 D HN 0.174 nan 8.370 nan 0.000 0.446 91 R N 0.734 121.342 120.500 0.179 0.000 2.096 91 R HA -0.105 4.235 4.340 -0.001 0.000 0.240 91 R C 1.649 178.129 176.300 0.300 0.000 1.139 91 R CA 1.138 57.439 56.100 0.336 0.000 0.952 91 R CB -0.156 30.322 30.300 0.296 0.000 0.854 91 R HN 0.359 nan 8.270 nan 0.000 0.436 92 R N 0.539 121.136 120.500 0.161 0.000 2.341 92 R HA -0.073 4.267 4.340 -0.001 0.000 0.213 92 R C 0.940 177.294 176.300 0.090 0.000 1.082 92 R CA 0.730 56.885 56.100 0.092 0.000 1.017 92 R CB 0.044 30.302 30.300 -0.068 0.000 0.860 92 R HN 0.309 nan 8.270 nan 0.000 0.473 93 D N -0.253 120.192 120.400 0.075 0.000 2.348 93 D HA -0.006 4.633 4.640 -0.001 0.000 0.211 93 D C 0.058 176.355 176.300 -0.007 0.000 0.998 93 D CA 0.447 54.457 54.000 0.016 0.000 0.873 93 D CB 0.502 41.294 40.800 -0.012 0.000 0.925 93 D HN -0.054 nan 8.370 nan 0.000 0.524 94 V N 1.860 121.774 119.914 0.001 0.000 2.530 94 V HA 0.213 4.333 4.120 -0.001 0.000 0.282 94 V C 0.727 176.851 176.094 0.050 0.000 1.048 94 V CA 0.070 62.317 62.300 -0.089 0.000 0.997 94 V CB 1.280 32.821 31.823 -0.471 0.000 0.987 94 V HN 0.159 nan 8.190 nan 0.000 0.477 95 T N 1.186 115.766 114.554 0.043 0.000 2.906 95 T HA 0.553 4.903 4.350 -0.001 0.000 0.295 95 T C 1.096 175.829 174.700 0.056 0.000 1.075 95 T CA -0.008 62.139 62.100 0.079 0.000 1.005 95 T CB 1.843 70.749 68.868 0.064 0.000 1.136 95 T HN 0.635 nan 8.240 nan 0.000 0.498 96 G N 0.533 109.387 108.800 0.090 0.000 2.422 96 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 96 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 96 G C 1.404 176.207 174.900 -0.162 0.000 1.146 96 G CA 0.828 45.976 45.100 0.080 0.000 0.769 96 G HN 0.907 nan 8.290 nan 0.000 0.547 97 R N 0.188 120.563 120.500 -0.210 0.000 2.091 97 R HA -0.096 4.243 4.340 -0.001 0.000 0.238 97 R C 2.544 178.652 176.300 -0.319 0.000 1.136 97 R CA 1.731 57.553 56.100 -0.464 0.000 0.959 97 R CB -0.353 29.851 30.300 -0.160 0.000 0.856 97 R HN 0.441 nan 8.270 nan 0.000 0.437 98 Q N 0.054 119.757 119.800 -0.161 0.000 2.050 98 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 98 Q C 2.216 178.075 176.000 -0.236 0.000 0.980 98 Q CA 1.201 56.928 55.803 -0.126 0.000 0.840 98 Q CB -0.000 28.744 28.738 0.011 0.000 0.898 98 Q HN 0.335 nan 8.270 nan 0.000 0.424 99 L N 0.136 121.243 121.223 -0.194 0.000 2.046 99 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 99 L C 2.408 179.125 176.870 -0.254 0.000 1.077 99 L CA 1.612 56.278 54.840 -0.290 0.000 0.747 99 L CB -1.425 40.594 42.059 -0.066 0.000 0.896 99 L HN 0.213 nan 8.230 nan 0.000 0.432 100 A N -0.056 122.652 122.820 -0.187 0.000 1.908 100 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 100 A C 2.154 179.648 177.584 -0.149 0.000 1.181 100 A CA 1.891 53.847 52.037 -0.136 0.000 0.627 100 A CB -0.617 18.104 19.000 -0.464 0.000 0.818 100 A HN 0.446 nan 8.150 nan 0.000 0.445 101 N N 0.233 118.789 118.700 -0.240 0.000 2.120 101 N HA -0.123 4.617 4.740 -0.001 0.000 0.188 101 N C 1.705 177.079 175.510 -0.226 0.000 1.024 101 N CA 1.728 54.659 53.050 -0.199 0.000 0.852 101 N CB -0.309 38.064 38.487 -0.191 0.000 1.003 101 N HN 0.217 nan 8.380 nan 0.000 0.424 102 V N 0.576 120.256 119.914 -0.390 0.000 2.343 102 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 102 V C 1.872 177.771 176.094 -0.326 0.000 1.051 102 V CA 1.322 63.313 62.300 -0.514 0.000 1.036 102 V CB -0.767 30.400 31.823 -1.095 0.000 0.654 102 V HN 0.243 nan 8.190 nan 0.000 0.451 103 Y N 0.708 120.890 120.300 -0.195 0.000 2.200 103 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 103 Y C 2.534 178.382 175.900 -0.085 0.000 1.137 103 Y CA 0.892 58.934 58.100 -0.097 0.000 1.163 103 Y CB -1.194 37.247 38.460 -0.033 0.000 0.988 103 Y HN 0.183 nan 8.280 nan 0.000 0.518 104 A N -0.162 122.690 122.820 0.053 0.000 1.883 104 A HA -0.326 3.994 4.320 -0.001 0.000 0.217 104 A C 2.248 179.816 177.584 -0.026 0.000 1.186 104 A CA 2.124 54.157 52.037 -0.007 0.000 0.624 104 A CB -0.961 18.014 19.000 -0.042 0.000 0.822 104 A HN 0.543 nan 8.150 nan 0.000 0.444 105 Q N -1.020 118.748 119.800 -0.053 0.000 2.124 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 105 Q C 1.998 177.977 176.000 -0.035 0.000 0.977 105 Q CA 2.051 57.822 55.803 -0.052 0.000 0.850 105 Q CB -0.241 28.450 28.738 -0.079 0.000 0.901 105 Q HN 0.634 nan 8.270 nan 0.000 0.429 106 T N 1.114 115.648 114.554 -0.033 0.000 2.737 106 T HA -0.078 4.272 4.350 -0.001 0.000 0.265 106 T C 1.802 176.489 174.700 -0.022 0.000 1.038 106 T CA 1.046 63.131 62.100 -0.025 0.000 1.144 106 T CB -0.170 68.698 68.868 0.000 0.000 0.866 106 T HN 0.222 nan 8.240 nan 0.000 0.434 107 L N 0.797 122.030 121.223 0.016 0.000 2.046 107 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 107 L C 3.002 179.908 176.870 0.060 0.000 1.077 107 L CA 1.283 56.139 54.840 0.026 0.000 0.747 107 L CB -0.966 41.127 42.059 0.057 0.000 0.896 107 L HN 0.372 nan 8.230 nan 0.000 0.432 108 G N -0.788 108.028 108.800 0.028 0.000 2.446 108 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 108 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 108 G C 1.562 176.517 174.900 0.093 0.000 1.168 108 G CA 1.447 46.575 45.100 0.048 0.000 0.771 108 G HN 0.305 nan 8.290 nan 0.000 0.551 109 T N 1.195 115.772 114.554 0.039 0.000 2.777 109 T HA -0.002 4.348 4.350 -0.001 0.000 0.266 109 T C 2.399 177.112 174.700 0.022 0.000 1.040 109 T CA 0.903 63.018 62.100 0.025 0.000 1.141 109 T CB -0.124 68.740 68.868 -0.007 0.000 0.868 109 T HN 0.252 nan 8.240 nan 0.000 0.444 110 I N 0.361 120.923 120.570 -0.013 0.000 2.142 110 I HA -0.154 4.015 4.170 -0.001 0.000 0.240 110 I C 2.136 178.278 176.117 0.041 0.000 1.078 110 I CA 1.425 62.688 61.300 -0.061 0.000 1.343 110 I CB -0.417 37.429 38.000 -0.256 0.000 1.046 110 I HN 0.137 nan 8.210 nan 0.000 0.405 111 F N 1.453 121.403 119.950 -0.000 0.000 2.192 111 F HA -0.279 4.247 4.527 -0.001 0.000 0.301 111 F C 2.402 178.228 175.800 0.044 0.000 1.079 111 F CA 2.041 60.077 58.000 0.060 0.000 1.303 111 F CB -0.286 38.768 39.000 0.090 0.000 1.024 111 F HN -0.022 nan 8.300 nan 0.000 0.494 112 T N -0.966 113.658 114.554 0.116 0.000 3.010 112 T HA -0.014 4.336 4.350 -0.001 0.000 0.252 112 T C 1.554 176.242 174.700 -0.020 0.000 1.047 112 T CA 1.016 63.142 62.100 0.044 0.000 1.140 112 T CB 0.048 68.980 68.868 0.108 0.000 0.885 112 T HN 0.151 nan 8.240 nan 0.000 0.464 113 E N 1.115 121.309 120.200 -0.010 0.000 2.389 113 E HA 0.192 4.541 4.350 -0.001 0.000 0.199 113 E C 0.615 177.199 176.600 -0.026 0.000 0.978 113 E CA 0.220 56.609 56.400 -0.018 0.000 0.912 113 E CB 0.243 29.939 29.700 -0.007 0.000 0.907 113 E HN 0.557 nan 8.360 nan 0.000 0.494 114 Q N 0.010 119.791 119.800 -0.032 0.000 2.230 114 Q HA 0.495 4.835 4.340 -0.001 0.000 0.248 114 Q C 1.005 176.990 176.000 -0.025 0.000 0.915 114 Q CA -0.048 55.745 55.803 -0.017 0.000 0.900 114 Q CB 1.685 30.424 28.738 0.002 0.000 1.229 114 Q HN 0.019 nan 8.270 nan 0.000 0.439 115 A N 3.152 125.967 122.820 -0.008 0.000 1.894 115 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 115 A C 0.799 178.368 177.584 -0.024 0.000 1.237 115 A CA 1.806 53.834 52.037 -0.015 0.000 0.660 115 A CB -0.119 18.882 19.000 0.001 0.000 0.835 115 A HN 0.600 nan 8.150 nan 0.000 0.461 116 K N 0.041 120.447 120.400 0.009 0.000 2.270 116 K HA 0.419 4.739 4.320 -0.001 0.000 0.255 116 K C -2.927 173.710 176.600 0.062 0.000 0.936 116 K CA -2.531 53.763 56.287 0.012 0.000 0.809 116 K CB 1.883 34.401 32.500 0.030 0.000 1.131 116 K HN 0.128 nan 8.250 nan 0.000 0.427 117 P HA 0.012 nan 4.420 nan 0.000 0.274 117 P C -0.943 176.543 177.300 0.309 0.000 1.246 117 P CA -0.257 62.924 63.100 0.134 0.000 0.795 117 P CB 0.430 32.175 31.700 0.075 0.000 1.006 118 Y N 0.294 120.684 120.300 0.150 0.000 2.335 118 Y HA 0.101 4.651 4.550 -0.000 0.000 0.331 118 Y C 1.175 177.154 175.900 0.131 0.000 1.094 118 Y CA -0.259 57.917 58.100 0.126 0.000 1.253 118 Y CB 0.135 38.682 38.460 0.144 0.000 1.203 118 Y HN 0.357 nan 8.280 nan 0.000 0.508 119 E N 3.499 123.775 120.200 0.127 0.000 1.979 119 E HA 0.368 4.717 4.350 -0.001 0.000 0.285 119 E C -0.784 175.896 176.600 0.134 0.000 1.188 119 E CA -0.332 56.115 56.400 0.079 0.000 1.214 119 E CB 0.093 29.802 29.700 0.014 0.000 1.210 119 E HN 0.394 nan 8.360 nan 0.000 0.477 120 V N -1.289 118.754 119.914 0.216 0.000 3.188 120 V HA 0.591 4.710 4.120 -0.001 0.000 0.305 120 V C -1.053 175.148 176.094 0.179 0.000 1.232 120 V CA -1.038 61.389 62.300 0.212 0.000 1.043 120 V CB 2.458 34.443 31.823 0.271 0.000 1.068 120 V HN 0.327 nan 8.190 nan 0.000 0.439 121 E N 1.395 121.634 120.200 0.066 0.000 2.290 121 E HA 0.723 5.073 4.350 -0.001 0.000 0.274 121 E C -1.830 174.684 176.600 -0.144 0.000 0.889 121 E CA -0.722 55.680 56.400 0.004 0.000 0.760 121 E CB 2.154 31.867 29.700 0.022 0.000 1.206 121 E HN 0.841 nan 8.360 nan 0.000 0.419 122 L N 2.549 123.659 121.223 -0.187 0.000 2.333 122 L HA 0.698 5.038 4.340 -0.001 0.000 0.269 122 L C -0.683 176.029 176.870 -0.264 0.000 1.010 122 L CA -1.236 53.382 54.840 -0.370 0.000 0.818 122 L CB 1.992 43.765 42.059 -0.476 0.000 1.306 122 L HN 0.586 nan 8.230 nan 0.000 0.430 123 C N 2.333 121.435 119.300 -0.330 0.000 2.396 123 C HA 0.799 5.258 4.460 -0.001 0.000 0.321 123 C C -0.537 174.438 174.990 -0.025 0.000 1.233 123 C CA -0.333 58.627 59.018 -0.098 0.000 1.440 123 C CB 1.125 28.867 27.740 0.003 0.000 2.110 123 C HN 0.564 nan 8.230 nan 0.000 0.473 124 V N 5.566 125.576 119.914 0.160 0.000 2.495 124 V HA 0.856 4.976 4.120 -0.001 0.000 0.298 124 V C 0.446 176.762 176.094 0.371 0.000 1.031 124 V CA 0.000 62.472 62.300 0.287 0.000 0.871 124 V CB 1.429 33.435 31.823 0.306 0.000 0.988 124 V HN 1.200 nan 8.190 nan 0.000 0.432 125 A N 4.054 127.116 122.820 0.404 0.000 2.401 125 A HA 0.918 5.237 4.320 -0.001 0.000 0.310 125 A C -0.770 176.997 177.584 0.305 0.000 1.075 125 A CA -0.621 51.615 52.037 0.331 0.000 0.746 125 A CB 1.847 21.019 19.000 0.287 0.000 1.277 125 A HN 0.842 nan 8.150 nan 0.000 0.425 126 E N 0.648 120.977 120.200 0.216 0.000 2.292 126 E HA 0.603 4.953 4.350 -0.001 0.000 0.272 126 E C -1.162 175.491 176.600 0.089 0.000 0.881 126 E CA -0.723 55.778 56.400 0.169 0.000 0.754 126 E CB 2.116 31.925 29.700 0.181 0.000 1.201 126 E HN 0.901 nan 8.360 nan 0.000 0.425 127 V N 0.411 120.358 119.914 0.055 0.000 3.103 127 V HA 0.929 5.049 4.120 -0.001 0.000 0.318 127 V C 0.255 176.328 176.094 -0.035 0.000 1.114 127 V CA -0.534 61.771 62.300 0.008 0.000 1.020 127 V CB 1.147 32.975 31.823 0.009 0.000 1.085 127 V HN 0.859 nan 8.190 nan 0.000 0.446 128 A N 0.613 123.416 122.820 -0.027 0.000 2.448 128 A HA 0.368 4.688 4.320 -0.001 0.000 0.239 128 A C 0.358 177.917 177.584 -0.041 0.000 1.080 128 A CA -0.189 51.838 52.037 -0.017 0.000 0.779 128 A CB -0.425 18.581 19.000 0.011 0.000 1.026 128 A HN 0.993 nan 8.150 nan 0.000 0.499 129 H N -0.550 118.566 119.070 0.077 0.000 2.690 129 H HA 0.079 4.635 4.556 -0.000 0.000 0.365 129 H C -0.286 175.110 175.328 0.114 0.000 1.142 129 H CA 0.462 56.575 56.048 0.108 0.000 1.417 129 H CB 0.356 30.177 29.762 0.099 0.000 1.446 129 H HN 0.657 nan 8.280 nan 0.000 0.599 130 Y N 0.725 121.117 120.300 0.154 0.000 2.987 130 Y HA -0.090 4.460 4.550 -0.001 0.000 0.339 130 Y C 1.493 177.439 175.900 0.077 0.000 1.272 130 Y CA 1.367 59.521 58.100 0.091 0.000 1.562 130 Y CB 0.011 38.519 38.460 0.080 0.000 1.253 130 Y HN 0.963 nan 8.280 nan 0.000 0.604 131 G N 3.764 112.102 108.800 -0.770 0.000 2.212 131 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.267 131 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.267 131 G C 0.139 174.919 174.900 -0.200 0.000 1.002 131 G CA 0.586 45.352 45.100 -0.555 0.000 0.729 131 G HN 0.810 nan 8.290 nan 0.000 0.517 132 E N -0.195 119.947 120.200 -0.097 0.000 2.243 132 E HA 0.710 5.059 4.350 -0.001 0.000 0.260 132 E C 0.088 176.671 176.600 -0.028 0.000 0.985 132 E CA -0.164 56.225 56.400 -0.019 0.000 0.858 132 E CB 1.166 30.907 29.700 0.069 0.000 1.210 132 E HN 0.321 nan 8.360 nan 0.000 0.411 133 T N 0.407 114.954 114.554 -0.012 0.000 2.840 133 T HA 0.592 4.942 4.350 -0.001 0.000 0.287 133 T C -0.693 174.006 174.700 -0.002 0.000 0.991 133 T CA -0.904 61.186 62.100 -0.017 0.000 0.964 133 T CB 1.219 70.073 68.868 -0.023 0.000 0.954 133 T HN 0.453 nan 8.240 nan 0.000 0.438 134 K N 1.965 122.362 120.400 -0.005 0.000 2.589 134 K HA 0.334 4.654 4.320 -0.001 0.000 0.265 134 K C -1.084 175.509 176.600 -0.012 0.000 0.935 134 K CA -0.774 55.514 56.287 0.001 0.000 0.850 134 K CB 2.361 34.875 32.500 0.023 0.000 1.372 134 K HN 0.754 nan 8.250 nan 0.000 0.420 135 R N 3.813 124.303 120.500 -0.017 0.000 2.491 135 R HA 0.237 4.577 4.340 -0.001 0.000 0.283 135 R C -2.203 174.076 176.300 -0.035 0.000 1.072 135 R CA -0.951 55.132 56.100 -0.028 0.000 1.048 135 R CB 0.397 30.675 30.300 -0.036 0.000 0.983 135 R HN 0.323 nan 8.270 nan 0.000 0.450 136 P HA -0.051 nan 4.420 nan 0.000 0.269 136 P C -1.155 176.101 177.300 -0.073 0.000 1.211 136 P CA 0.414 63.488 63.100 -0.043 0.000 0.781 136 P CB 0.533 32.203 31.700 -0.049 0.000 0.877 137 E N 0.888 121.050 120.200 -0.062 0.000 2.238 137 E HA 0.566 4.916 4.350 -0.001 0.000 0.267 137 E C -0.925 175.555 176.600 -0.200 0.000 0.887 137 E CA -0.632 55.666 56.400 -0.170 0.000 0.769 137 E CB 1.354 31.017 29.700 -0.062 0.000 1.187 137 E HN 0.270 nan 8.360 nan 0.000 0.416 138 L N 2.826 123.798 121.223 -0.418 0.000 2.408 138 L HA 0.546 4.886 4.340 -0.001 0.000 0.268 138 L C -1.373 175.212 176.870 -0.475 0.000 0.986 138 L CA -0.887 53.789 54.840 -0.273 0.000 0.820 138 L CB 1.119 43.062 42.059 -0.194 0.000 1.303 138 L HN 0.539 nan 8.230 nan 0.000 0.411 139 Y N 1.175 121.473 120.300 -0.003 0.000 2.477 139 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 139 Y C -0.290 175.596 175.900 -0.024 0.000 0.981 139 Y CA -0.761 57.330 58.100 -0.015 0.000 1.033 139 Y CB 2.300 40.767 38.460 0.011 0.000 1.245 139 Y HN 0.465 nan 8.280 nan 0.000 0.455 140 R N 2.837 123.395 120.500 0.097 0.000 2.494 140 R HA 0.776 5.116 4.340 -0.001 0.000 0.305 140 R C -2.067 174.240 176.300 0.011 0.000 0.959 140 R CA -0.638 55.475 56.100 0.022 0.000 0.864 140 R CB 0.802 31.091 30.300 -0.018 0.000 1.159 140 R HN 0.706 nan 8.270 nan 0.000 0.446 141 I N 3.566 124.122 120.570 -0.024 0.000 2.418 141 I HA 0.238 4.407 4.170 -0.001 0.000 0.287 141 I C 0.386 176.459 176.117 -0.073 0.000 1.008 141 I CA -0.385 60.892 61.300 -0.039 0.000 1.104 141 I CB 2.099 40.096 38.000 -0.006 0.000 1.264 141 I HN 0.720 nan 8.210 nan 0.000 0.438 142 T N 1.580 116.056 114.554 -0.131 0.000 2.816 142 T HA 0.220 4.570 4.350 -0.001 0.000 0.282 142 T C 1.260 175.840 174.700 -0.200 0.000 0.993 142 T CA -0.231 61.737 62.100 -0.220 0.000 0.994 142 T CB 0.443 69.048 68.868 -0.439 0.000 1.025 142 T HN 0.580 nan 8.240 nan 0.000 0.529 143 Y N 0.413 120.701 120.300 -0.021 0.000 2.274 143 Y HA -0.044 4.505 4.550 -0.000 0.000 0.290 143 Y C 1.920 177.785 175.900 -0.058 0.000 1.145 143 Y CA 1.249 59.379 58.100 0.050 0.000 1.203 143 Y CB -0.951 37.591 38.460 0.136 0.000 0.984 143 Y HN 0.695 nan 8.280 nan 0.000 0.533 144 D N -0.225 119.734 120.400 -0.734 0.000 2.349 144 D HA 0.083 4.723 4.640 -0.001 0.000 0.224 144 D C 1.720 177.762 176.300 -0.431 0.000 1.029 144 D CA 0.833 54.275 54.000 -0.930 0.000 0.879 144 D CB -0.060 40.023 40.800 -1.195 0.000 0.906 144 D HN 0.590 nan 8.370 nan 0.000 0.528 145 G N 0.228 108.867 108.800 -0.269 0.000 2.175 145 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 145 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 145 G C 0.247 175.058 174.900 -0.149 0.000 0.982 145 G CA 0.195 45.209 45.100 -0.143 0.000 0.641 145 G HN 0.409 nan 8.290 nan 0.000 0.527 146 S N 0.030 115.599 115.700 -0.218 0.000 2.562 146 S HA 0.563 5.033 4.470 -0.001 0.000 0.281 146 S C 0.269 174.802 174.600 -0.111 0.000 1.333 146 S CA 0.418 58.517 58.200 -0.169 0.000 1.052 146 S CB 1.821 64.892 63.200 -0.214 0.000 0.884 146 S HN 0.886 nan 8.310 nan 0.000 0.506 147 I N 1.305 121.834 120.570 -0.067 0.000 2.608 147 I HA 0.758 4.927 4.170 -0.001 0.000 0.295 147 I C -0.964 175.153 176.117 0.001 0.000 1.049 147 I CA -0.797 60.492 61.300 -0.019 0.000 1.063 147 I CB 1.569 39.567 38.000 -0.004 0.000 1.248 147 I HN 0.690 nan 8.210 nan 0.000 0.424 148 A N 5.033 127.871 122.820 0.029 0.000 2.455 148 A HA 0.442 4.762 4.320 -0.001 0.000 0.300 148 A C -1.568 176.023 177.584 0.011 0.000 1.040 148 A CA -0.577 51.462 52.037 0.004 0.000 0.697 148 A CB 1.433 20.408 19.000 -0.041 0.000 1.265 148 A HN 0.690 nan 8.150 nan 0.000 0.407 149 D N 2.035 122.413 120.400 -0.038 0.000 2.365 149 D HA 0.271 4.911 4.640 -0.001 0.000 0.237 149 D C -0.528 175.627 176.300 -0.241 0.000 1.190 149 D CA 0.205 54.097 54.000 -0.179 0.000 0.867 149 D CB 0.679 41.406 40.800 -0.121 0.000 1.050 149 D HN 0.364 nan 8.370 nan 0.000 0.491 150 E N 4.143 124.162 120.200 -0.302 0.000 2.197 150 E HA 0.217 4.567 4.350 -0.001 0.000 0.281 150 E C -1.536 174.832 176.600 -0.387 0.000 0.995 150 E CA -1.833 54.376 56.400 -0.318 0.000 0.808 150 E CB 1.862 31.388 29.700 -0.290 0.000 1.093 150 E HN 0.345 nan 8.360 nan 0.000 0.394 151 P HA 0.033 nan 4.420 nan 0.000 0.234 151 P C 0.479 177.368 177.300 -0.686 0.000 1.175 151 P CA 0.904 63.662 63.100 -0.571 0.000 0.801 151 P CB 0.785 32.090 31.700 -0.658 0.000 0.891 152 H N -1.052 117.781 119.070 -0.396 0.000 2.545 152 H HA 0.281 4.837 4.556 -0.000 0.000 0.251 152 H C 0.729 175.751 175.328 -0.510 0.000 0.934 152 H CA 0.509 56.282 56.048 -0.459 0.000 1.116 152 H CB 0.523 29.963 29.762 -0.536 0.000 1.439 152 H HN 0.154 nan 8.280 nan 0.000 0.445 153 F N -1.128 118.662 119.950 -0.266 0.000 2.773 153 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 153 F C -1.678 174.024 175.800 -0.163 0.000 1.160 153 F CA -1.389 56.455 58.000 -0.260 0.000 0.920 153 F CB 1.109 39.898 39.000 -0.352 0.000 1.323 153 F HN -0.294 nan 8.300 nan 0.000 0.457 154 V N 1.467 121.492 119.914 0.185 0.000 2.841 154 V HA 0.791 4.911 4.120 -0.001 0.000 0.310 154 V C -1.227 174.952 176.094 0.142 0.000 1.090 154 V CA -0.846 61.522 62.300 0.114 0.000 0.930 154 V CB 2.109 33.944 31.823 0.019 0.000 1.014 154 V HN 0.830 nan 8.190 nan 0.000 0.425 155 V N 5.057 125.040 119.914 0.114 0.000 2.638 155 V HA 0.678 4.798 4.120 -0.001 0.000 0.306 155 V C -0.483 175.632 176.094 0.035 0.000 1.052 155 V CA -0.373 61.966 62.300 0.065 0.000 0.885 155 V CB 1.847 33.707 31.823 0.062 0.000 0.999 155 V HN 0.911 nan 8.190 nan 0.000 0.424 156 M N 2.742 122.351 119.600 0.014 0.000 2.531 156 M HA 0.841 5.321 4.480 -0.001 0.000 0.286 156 M C 0.067 176.368 176.300 0.002 0.000 1.232 156 M CA -0.461 54.840 55.300 0.002 0.000 0.877 156 M CB 2.466 35.046 32.600 -0.032 0.000 1.726 156 M HN 0.964 nan 8.290 nan 0.000 0.463 157 G N 0.591 109.401 108.800 0.016 0.000 2.721 157 G HA2 0.371 4.331 3.960 -0.001 0.000 0.686 157 G HA3 0.371 4.331 3.960 -0.001 0.000 0.686 157 G C 0.097 175.013 174.900 0.027 0.000 1.236 157 G CA -0.110 45.004 45.100 0.024 0.000 0.786 157 G HN 1.746 nan 8.290 nan 0.000 0.616 158 G N 0.350 109.169 108.800 0.031 0.000 2.582 158 G HA2 0.238 4.198 3.960 -0.001 0.000 0.288 158 G HA3 0.238 4.198 3.960 -0.001 0.000 0.288 158 G C 0.794 175.708 174.900 0.025 0.000 1.247 158 G CA 1.461 46.577 45.100 0.026 0.000 0.972 158 G HN 2.807 nan 8.290 nan 0.000 0.557 159 T N -2.010 112.556 114.554 0.019 0.000 2.762 159 T HA 0.565 4.915 4.350 -0.001 0.000 0.303 159 T C 1.453 176.162 174.700 0.015 0.000 0.977 159 T CA 0.753 62.864 62.100 0.018 0.000 0.961 159 T CB 1.069 69.945 68.868 0.013 0.000 0.944 159 T HN 1.475 nan 8.240 nan 0.000 0.481 160 T N 0.439 115.006 114.554 0.021 0.000 2.937 160 T HA -0.049 4.301 4.350 -0.001 0.000 0.260 160 T C 1.636 176.347 174.700 0.019 0.000 1.051 160 T CA 0.194 62.307 62.100 0.021 0.000 1.141 160 T CB -0.199 68.689 68.868 0.033 0.000 0.879 160 T HN 0.485 nan 8.240 nan 0.000 0.459 161 E N 2.436 122.649 120.200 0.022 0.000 2.082 161 E HA -0.150 4.200 4.350 -0.001 0.000 0.215 161 E C -0.125 176.481 176.600 0.011 0.000 1.048 161 E CA 1.992 58.405 56.400 0.021 0.000 0.869 161 E CB -2.029 27.683 29.700 0.020 0.000 0.773 161 E HN 0.428 nan 8.360 nan 0.000 0.466 162 P HA -0.126 nan 4.420 nan 0.000 0.214 162 P C 1.803 179.089 177.300 -0.023 0.000 1.163 162 P CA 1.258 64.353 63.100 -0.007 0.000 0.889 162 P CB -0.166 31.530 31.700 -0.006 0.000 0.790 163 I N -1.076 119.477 120.570 -0.028 0.000 2.252 163 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 163 I C 2.342 178.402 176.117 -0.096 0.000 1.102 163 I CA 1.372 62.637 61.300 -0.058 0.000 1.385 163 I CB -1.070 36.903 38.000 -0.046 0.000 1.064 163 I HN -0.088 nan 8.210 nan 0.000 0.414 164 A N 1.852 124.646 122.820 -0.044 0.000 1.841 164 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 164 A C 2.147 179.707 177.584 -0.041 0.000 1.199 164 A CA 2.171 54.200 52.037 -0.014 0.000 0.621 164 A CB -0.871 18.175 19.000 0.078 0.000 0.835 164 A HN 0.432 nan 8.150 nan 0.000 0.445 165 N N 0.486 119.183 118.700 -0.004 0.000 2.069 165 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 165 N C 1.926 177.414 175.510 -0.037 0.000 1.031 165 N CA 1.676 54.727 53.050 0.003 0.000 0.852 165 N CB -0.718 37.775 38.487 0.009 0.000 1.018 165 N HN 0.495 nan 8.380 nan 0.000 0.423 166 A N 1.289 124.071 122.820 -0.062 0.000 1.986 166 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 166 A C 2.389 179.902 177.584 -0.119 0.000 1.171 166 A CA 1.153 53.145 52.037 -0.075 0.000 0.640 166 A CB -0.661 18.294 19.000 -0.074 0.000 0.811 166 A HN 0.236 nan 8.150 nan 0.000 0.451 167 L N -1.493 119.590 121.223 -0.233 0.000 2.162 167 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 167 L C 2.480 179.216 176.870 -0.222 0.000 1.086 167 L CA 1.332 55.939 54.840 -0.389 0.000 0.778 167 L CB -0.261 41.200 42.059 -0.997 0.000 0.928 167 L HN 0.408 nan 8.230 nan 0.000 0.446 168 K N -0.053 120.292 120.400 -0.093 0.000 2.281 168 K HA -0.184 4.136 4.320 -0.001 0.000 0.203 168 K C 1.765 178.430 176.600 0.108 0.000 1.046 168 K CA 1.181 57.569 56.287 0.169 0.000 0.938 168 K CB 0.255 32.864 32.500 0.183 0.000 0.737 168 K HN 0.308 nan 8.250 nan 0.000 0.458 169 E N -0.633 119.586 120.200 0.033 0.000 2.175 169 E HA -0.054 4.295 4.350 -0.001 0.000 0.195 169 E C 2.071 178.673 176.600 0.003 0.000 0.934 169 E CA 1.007 57.419 56.400 0.019 0.000 0.870 169 E CB 0.176 29.877 29.700 0.002 0.000 0.838 169 E HN 0.357 nan 8.360 nan 0.000 0.474 170 S N 0.653 116.346 115.700 -0.013 0.000 2.368 170 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 170 S C 1.140 175.732 174.600 -0.015 0.000 1.029 170 S CA 0.195 58.381 58.200 -0.023 0.000 0.988 170 S CB -0.832 62.347 63.200 -0.034 0.000 0.838 170 S HN 0.254 nan 8.310 nan 0.000 0.462 171 Y N 3.572 123.820 120.300 -0.086 0.000 2.804 171 Y HA 0.354 4.904 4.550 -0.001 0.000 0.338 171 Y C 0.135 176.015 175.900 -0.033 0.000 1.252 171 Y CA -0.501 57.569 58.100 -0.051 0.000 1.576 171 Y CB -0.426 38.029 38.460 -0.008 0.000 1.223 171 Y HN 0.438 nan 8.280 nan 0.000 0.536 172 A N 6.576 128.901 122.820 -0.824 0.000 2.365 172 A HA 0.376 4.695 4.320 -0.001 0.000 0.318 172 A C -0.531 176.531 177.584 -0.868 0.000 1.091 172 A CA -0.949 50.684 52.037 -0.673 0.000 0.763 172 A CB 0.734 19.546 19.000 -0.314 0.000 1.248 172 A HN 0.802 nan 8.150 nan 0.000 0.442 173 E N 1.536 121.402 120.200 -0.557 0.000 2.413 173 E HA 0.041 4.391 4.350 -0.001 0.000 0.263 173 E C -0.404 176.112 176.600 -0.139 0.000 1.015 173 E CA 0.294 56.527 56.400 -0.278 0.000 0.916 173 E CB 0.045 29.680 29.700 -0.108 0.000 0.947 173 E HN 0.656 nan 8.360 nan 0.000 0.440 174 N N 0.908 119.591 118.700 -0.030 0.000 2.735 174 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 174 N C -1.067 174.453 175.510 0.016 0.000 1.083 174 N CA 0.798 53.852 53.050 0.006 0.000 0.703 174 N CB -1.175 37.307 38.487 -0.008 0.000 1.005 174 N HN 0.584 nan 8.380 nan 0.000 0.550 175 A N -0.088 122.747 122.820 0.024 0.000 2.386 175 A HA 0.549 4.869 4.320 -0.001 0.000 0.248 175 A C 1.062 178.729 177.584 0.138 0.000 1.082 175 A CA 0.220 52.277 52.037 0.033 0.000 0.789 175 A CB 0.343 19.340 19.000 -0.005 0.000 1.025 175 A HN 0.577 nan 8.150 nan 0.000 0.490 176 S N 1.208 116.962 115.700 0.090 0.000 2.626 176 S HA 0.209 4.679 4.470 -0.001 0.000 0.257 176 S C 1.159 175.817 174.600 0.097 0.000 1.288 176 S CA 0.177 58.457 58.200 0.134 0.000 0.980 176 S CB 0.194 63.432 63.200 0.062 0.000 0.975 176 S HN 1.165 nan 8.310 nan 0.000 0.577 177 L N 1.170 122.428 121.223 0.058 0.000 1.989 177 L HA -0.037 4.303 4.340 -0.001 0.000 0.211 177 L C 2.586 179.336 176.870 -0.200 0.000 1.071 177 L CA 2.560 57.244 54.840 -0.260 0.000 0.749 177 L CB -1.822 40.154 42.059 -0.138 0.000 0.890 177 L HN 0.961 nan 8.230 nan 0.000 0.431 178 T N -0.439 114.062 114.554 -0.088 0.000 2.684 178 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 178 T C 1.582 176.242 174.700 -0.067 0.000 1.036 178 T CA 1.618 63.676 62.100 -0.070 0.000 1.148 178 T CB -0.465 68.381 68.868 -0.037 0.000 0.863 178 T HN 0.437 nan 8.240 nan 0.000 0.436 179 D N 1.236 121.607 120.400 -0.049 0.000 2.117 179 D HA -0.042 4.597 4.640 -0.001 0.000 0.197 179 D C 2.438 178.707 176.300 -0.050 0.000 0.987 179 D CA 1.308 55.283 54.000 -0.042 0.000 0.829 179 D CB -0.312 40.470 40.800 -0.029 0.000 0.961 179 D HN 0.418 nan 8.370 nan 0.000 0.460 180 A N 1.012 123.791 122.820 -0.069 0.000 1.902 180 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 180 A C 2.175 179.701 177.584 -0.096 0.000 1.181 180 A CA 0.927 52.923 52.037 -0.068 0.000 0.623 180 A CB -0.664 18.251 19.000 -0.141 0.000 0.818 180 A HN 0.218 nan 8.150 nan 0.000 0.443 181 L N -0.084 121.056 121.223 -0.138 0.000 2.046 181 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 181 L C 2.435 179.266 176.870 -0.066 0.000 1.077 181 L CA 2.428 57.204 54.840 -0.108 0.000 0.747 181 L CB -0.665 41.326 42.059 -0.112 0.000 0.896 181 L HN 0.481 nan 8.230 nan 0.000 0.432 182 R N -0.475 119.991 120.500 -0.057 0.000 2.075 182 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 182 R C 2.360 178.637 176.300 -0.040 0.000 1.126 182 R CA 1.803 57.877 56.100 -0.042 0.000 0.963 182 R CB -0.336 29.942 30.300 -0.038 0.000 0.858 182 R HN 0.451 nan 8.270 nan 0.000 0.435 183 I N 0.775 121.323 120.570 -0.037 0.000 2.264 183 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 183 I C 2.487 178.577 176.117 -0.044 0.000 1.111 183 I CA 1.309 62.589 61.300 -0.033 0.000 1.382 183 I CB -0.391 37.603 38.000 -0.010 0.000 1.060 183 I HN 0.345 nan 8.210 nan 0.000 0.418 184 A N 0.450 123.244 122.820 -0.044 0.000 1.855 184 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 184 A C 2.365 179.920 177.584 -0.048 0.000 1.191 184 A CA 1.543 53.547 52.037 -0.055 0.000 0.613 184 A CB -0.977 17.994 19.000 -0.049 0.000 0.829 184 A HN 0.214 nan 8.150 nan 0.000 0.442 185 V N 0.149 120.039 119.914 -0.039 0.000 2.392 185 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 185 V C 2.994 179.070 176.094 -0.031 0.000 1.059 185 V CA 1.982 64.264 62.300 -0.030 0.000 1.051 185 V CB -1.369 30.439 31.823 -0.026 0.000 0.658 185 V HN 0.627 nan 8.190 nan 0.000 0.455 186 A N 0.258 123.057 122.820 -0.036 0.000 1.841 186 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 186 A C 2.441 179.999 177.584 -0.043 0.000 1.195 186 A CA 1.920 53.936 52.037 -0.036 0.000 0.611 186 A CB -0.975 18.003 19.000 -0.036 0.000 0.835 186 A HN 0.590 nan 8.150 nan 0.000 0.443 187 A N -1.283 121.501 122.820 -0.060 0.000 2.076 187 A HA -0.013 4.307 4.320 -0.001 0.000 0.220 187 A C 2.047 179.594 177.584 -0.062 0.000 1.160 187 A CA 1.758 53.747 52.037 -0.079 0.000 0.653 187 A CB -0.431 18.491 19.000 -0.130 0.000 0.801 187 A HN 0.464 nan 8.150 nan 0.000 0.455 188 L N -1.110 120.085 121.223 -0.046 0.000 2.121 188 L HA 0.128 4.468 4.340 -0.001 0.000 0.200 188 L C 2.371 179.228 176.870 -0.022 0.000 1.077 188 L CA 1.566 56.388 54.840 -0.030 0.000 0.766 188 L CB -0.641 41.405 42.059 -0.022 0.000 0.931 188 L HN 0.290 nan 8.230 nan 0.000 0.452 189 R N -0.173 120.314 120.500 -0.020 0.000 2.154 189 R HA -0.099 4.241 4.340 -0.001 0.000 0.248 189 R C 0.993 177.283 176.300 -0.016 0.000 1.155 189 R CA 0.927 57.017 56.100 -0.015 0.000 0.979 189 R CB -0.525 29.766 30.300 -0.016 0.000 0.869 189 R HN 0.403 nan 8.270 nan 0.000 0.452 190 A N 1.049 123.856 122.820 -0.022 0.000 2.981 190 A HA 0.433 4.753 4.320 -0.001 0.000 0.280 190 A C 0.324 177.898 177.584 -0.016 0.000 1.797 190 A CA 0.774 52.799 52.037 -0.020 0.000 1.456 190 A CB -0.775 18.208 19.000 -0.028 0.000 1.057 190 A HN 0.468 nan 8.150 nan 0.000 0.602 205 V N 0.493 120.408 119.914 0.002 0.000 2.548 205 V HA 0.234 4.354 4.120 -0.001 0.000 0.249 205 V C 2.507 178.605 176.094 0.007 0.000 1.055 205 V CA 3.089 65.390 62.300 0.003 0.000 1.065 205 V CB -0.229 31.595 31.823 0.001 0.000 0.681 205 V HN 1.376 nan 8.190 nan 0.000 0.462 206 A N 0.013 122.837 122.820 0.007 0.000 2.132 206 A HA 0.062 4.382 4.320 -0.001 0.000 0.213 206 A C 2.154 179.746 177.584 0.012 0.000 1.154 206 A CA 1.084 53.127 52.037 0.010 0.000 0.753 206 A CB -0.404 18.600 19.000 0.007 0.000 0.826 206 A HN 0.821 nan 8.150 nan 0.000 0.469 207 S N -0.733 114.973 115.700 0.011 0.000 2.634 207 S HA 0.489 4.959 4.470 -0.001 0.000 0.221 207 S C 0.140 174.751 174.600 0.019 0.000 0.952 207 S CA -0.298 57.910 58.200 0.013 0.000 0.930 207 S CB -0.458 62.748 63.200 0.010 0.000 0.780 207 S HN 0.308 nan 8.310 nan 0.000 0.498 208 L N 1.068 122.303 121.223 0.021 0.000 2.362 208 L HA 0.573 4.913 4.340 -0.001 0.000 0.271 208 L C -0.326 176.567 176.870 0.038 0.000 1.002 208 L CA -0.486 54.370 54.840 0.027 0.000 0.818 208 L CB 2.311 44.381 42.059 0.018 0.000 1.298 208 L HN 0.181 nan 8.230 nan 0.000 0.420 209 E N 2.007 122.238 120.200 0.052 0.000 2.129 209 E HA 0.550 4.900 4.350 -0.001 0.000 0.268 209 E C -1.692 174.953 176.600 0.075 0.000 0.900 209 E CA -0.493 55.949 56.400 0.070 0.000 0.755 209 E CB 2.050 31.805 29.700 0.090 0.000 1.117 209 E HN 0.267 nan 8.360 nan 0.000 0.410 210 V N 2.424 122.375 119.914 0.062 0.000 2.656 210 V HA 0.875 4.995 4.120 -0.001 0.000 0.307 210 V C -0.573 175.540 176.094 0.033 0.000 1.051 210 V CA -0.548 61.785 62.300 0.055 0.000 0.893 210 V CB 1.617 33.450 31.823 0.016 0.000 0.999 210 V HN 0.798 nan 8.190 nan 0.000 0.426 211 A N 3.420 126.270 122.820 0.052 0.000 2.608 211 A HA 0.941 5.260 4.320 -0.001 0.000 0.292 211 A C -1.167 176.434 177.584 0.027 0.000 1.066 211 A CA -0.337 51.648 52.037 -0.086 0.000 0.676 211 A CB 2.063 20.896 19.000 -0.278 0.000 1.277 211 A HN 1.717 nan 8.150 nan 0.000 0.413 212 V N -1.279 118.577 119.914 -0.097 0.000 3.040 212 V HA 0.795 4.914 4.120 -0.001 0.000 0.312 212 V C -0.721 175.419 176.094 0.076 0.000 1.115 212 V CA -0.893 61.450 62.300 0.071 0.000 0.998 212 V CB 1.807 33.703 31.823 0.121 0.000 1.042 212 V HN 0.812 nan 8.190 nan 0.000 0.433 213 L N 2.669 124.016 121.223 0.206 0.000 2.287 213 L HA 0.446 4.786 4.340 -0.001 0.000 0.280 213 L C -0.445 176.506 176.870 0.134 0.000 1.055 213 L CA -0.140 54.834 54.840 0.224 0.000 0.863 213 L CB 0.798 43.019 42.059 0.270 0.000 1.245 213 L HN 0.806 nan 8.230 nan 0.000 0.432 214 D N 2.754 123.221 120.400 0.112 0.000 2.365 214 D HA 0.201 4.841 4.640 -0.001 0.000 0.237 214 D C 0.964 177.308 176.300 0.073 0.000 1.190 214 D CA -0.159 53.894 54.000 0.088 0.000 0.867 214 D CB 1.879 42.733 40.800 0.090 0.000 1.050 214 D HN 0.530 nan 8.370 nan 0.000 0.491 215 A N 4.219 127.056 122.820 0.028 0.000 2.178 215 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 215 A C 1.843 179.494 177.584 0.111 0.000 1.157 215 A CA 0.909 52.971 52.037 0.041 0.000 0.689 215 A CB -0.377 18.608 19.000 -0.024 0.000 0.787 215 A HN 0.592 nan 8.150 nan 0.000 0.465 216 N N -0.431 118.340 118.700 0.117 0.000 2.412 216 N HA -0.008 4.731 4.740 -0.001 0.000 0.184 216 N C 0.302 175.961 175.510 0.249 0.000 1.101 216 N CA 0.043 53.216 53.050 0.205 0.000 0.881 216 N CB 0.057 38.626 38.487 0.136 0.000 0.969 216 N HN 0.179 nan 8.380 nan 0.000 0.459 217 R N 0.965 121.557 120.500 0.153 0.000 2.490 217 R HA 0.135 4.474 4.340 -0.001 0.000 0.280 217 R C -1.477 174.829 176.300 0.009 0.000 1.077 217 R CA -1.593 54.542 56.100 0.058 0.000 1.065 217 R CB 0.081 30.415 30.300 0.057 0.000 1.003 217 R HN 0.183 nan 8.270 nan 0.000 0.470 218 P HA -0.162 nan 4.420 nan 0.000 0.215 218 P C 0.801 178.060 177.300 -0.068 0.000 1.157 218 P CA 1.572 64.431 63.100 -0.402 0.000 0.868 218 P CB 0.516 31.962 31.700 -0.424 0.000 0.788 219 R N -1.510 118.978 120.500 -0.020 0.000 2.789 219 R HA 0.201 4.541 4.340 -0.001 0.000 0.166 219 R C 0.669 176.996 176.300 0.044 0.000 0.957 219 R CA -0.136 55.986 56.100 0.038 0.000 1.084 219 R CB 0.606 30.913 30.300 0.012 0.000 1.312 219 R HN -0.103 nan 8.270 nan 0.000 0.546 220 R N 1.027 121.544 120.500 0.028 0.000 2.220 220 R HA 0.264 4.604 4.340 -0.001 0.000 0.340 220 R C 0.357 176.715 176.300 0.097 0.000 1.076 220 R CA 0.192 56.324 56.100 0.055 0.000 0.920 220 R CB 1.532 31.860 30.300 0.046 0.000 1.062 220 R HN 0.352 nan 8.270 nan 0.000 0.469 221 A N 4.537 127.435 122.820 0.129 0.000 1.970 221 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 221 A C 0.580 178.276 177.584 0.188 0.000 1.170 221 A CA 0.284 52.408 52.037 0.145 0.000 0.645 221 A CB -0.052 19.033 19.000 0.142 0.000 0.816 221 A HN 0.633 nan 8.150 nan 0.000 0.447 222 F N 0.968 120.980 119.950 0.103 0.000 2.578 222 F HA 0.372 4.899 4.527 -0.001 0.000 0.376 222 F C 0.693 176.554 175.800 0.101 0.000 1.085 222 F CA 0.426 58.500 58.000 0.123 0.000 1.260 222 F CB 0.255 39.318 39.000 0.106 0.000 1.095 222 F HN 0.199 nan 8.300 nan 0.000 0.573 223 R N 5.933 126.136 120.500 -0.495 0.000 2.508 223 R HA 0.344 4.684 4.340 -0.001 0.000 0.283 223 R C -1.147 174.910 176.300 -0.405 0.000 1.120 223 R CA -0.779 55.157 56.100 -0.274 0.000 0.958 223 R CB 1.067 31.311 30.300 -0.094 0.000 1.215 223 R HN 0.734 nan 8.270 nan 0.000 0.427 224 R N 3.989 124.348 120.500 -0.233 0.000 2.441 224 R HA 0.401 4.741 4.340 -0.001 0.000 0.284 224 R C -0.247 176.014 176.300 -0.064 0.000 1.070 224 R CA -0.233 55.785 56.100 -0.138 0.000 1.047 224 R CB 0.980 31.285 30.300 0.008 0.000 1.016 224 R HN 0.462 nan 8.270 nan 0.000 0.477 225 I N 2.861 123.404 120.570 -0.046 0.000 2.390 225 I HA 0.224 4.393 4.170 -0.001 0.000 0.283 225 I C 0.160 176.274 176.117 -0.005 0.000 1.016 225 I CA -0.281 61.005 61.300 -0.024 0.000 1.151 225 I CB 1.587 39.568 38.000 -0.033 0.000 1.293 225 I HN 0.728 nan 8.210 nan 0.000 0.458 226 T N 1.400 115.956 114.554 0.003 0.000 2.804 226 T HA 0.815 5.165 4.350 -0.001 0.000 0.290 226 T C 0.542 175.247 174.700 0.008 0.000 1.099 226 T CA -0.112 61.994 62.100 0.010 0.000 1.011 226 T CB 1.590 70.471 68.868 0.021 0.000 1.291 226 T HN 0.866 nan 8.240 nan 0.000 0.523 227 G N 1.538 110.344 108.800 0.010 0.000 2.614 227 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.303 227 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.303 227 G C 1.278 176.180 174.900 0.004 0.000 1.270 227 G CA 2.148 47.252 45.100 0.008 0.000 0.988 227 G HN 2.032 nan 8.290 nan 0.000 0.551 228 S N 0.247 115.949 115.700 0.004 0.000 2.365 228 S HA -0.017 4.453 4.470 -0.001 0.000 0.225 228 S C 2.769 177.369 174.600 0.000 0.000 1.039 228 S CA 2.992 61.194 58.200 0.002 0.000 1.033 228 S CB -1.039 62.163 63.200 0.003 0.000 0.887 228 S HN 2.097 nan 8.310 nan 0.000 0.447 229 A N 2.080 124.900 122.820 0.001 0.000 1.892 229 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 229 A C 2.270 179.851 177.584 -0.006 0.000 1.188 229 A CA 1.855 53.892 52.037 -0.001 0.000 0.631 229 A CB -0.959 18.041 19.000 0.000 0.000 0.822 229 A HN 0.529 nan 8.150 nan 0.000 0.447 230 L N -0.221 120.999 121.223 -0.005 0.000 2.056 230 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 230 L C 2.474 179.338 176.870 -0.010 0.000 1.078 230 L CA 2.673 57.507 54.840 -0.010 0.000 0.749 230 L CB -0.899 41.157 42.059 -0.005 0.000 0.901 230 L HN 0.620 nan 8.230 nan 0.000 0.433 231 Q N -0.690 119.106 119.800 -0.006 0.000 2.096 231 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 231 Q C 2.105 178.100 176.000 -0.008 0.000 0.982 231 Q CA 1.938 57.738 55.803 -0.006 0.000 0.850 231 Q CB -0.188 28.548 28.738 -0.003 0.000 0.901 231 Q HN 0.657 nan 8.270 nan 0.000 0.422 232 A N 0.333 123.149 122.820 -0.007 0.000 1.877 232 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 232 A C 1.901 179.478 177.584 -0.012 0.000 1.186 232 A CA 1.272 53.304 52.037 -0.008 0.000 0.620 232 A CB -0.557 18.440 19.000 -0.005 0.000 0.822 232 A HN 0.402 nan 8.150 nan 0.000 0.443 233 L N -0.289 120.924 121.223 -0.016 0.000 2.201 233 L HA 0.042 4.381 4.340 -0.001 0.000 0.212 233 L C 1.475 178.329 176.870 -0.027 0.000 1.105 233 L CA 0.673 55.499 54.840 -0.024 0.000 0.775 233 L CB -1.023 41.016 42.059 -0.033 0.000 0.913 233 L HN 0.340 nan 8.230 nan 0.000 0.440 234 L N 0.000 121.209 121.223 -0.023 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502