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 1aow_1_A DATA FIRST_RESID 10 DATA SEQUENCE ASGFNAAEDA QTLRKAMKGL GTDEDAIINV LAYRSTAQRQ EIRTAYKTTI DATA SEQUENCE GRDLMDDLKS ELSGNFEQVI LGMMTPTVLY DVQEVRKAMK GAGTDEGCLI DATA SEQUENCE EILASRTPEE IRRINQTYQL QYGRSLEDDI RSDTSFMFQR VLVSLSAGGR DATA SEQUENCE DESNYLDDAL MRQDAQDLYE AGEKKWGTDE VKFLTVLCSR NRNHLLHVFD DATA SEQUENCE EYKRIAQKDI EQSIKSETSG SFEDALLAIV KCMRNKSAYF AERLYKSMKG DATA SEQUENCE LGTDDDTLIR VMVSRAEIDM LDIRANFKRL YGKSLYSFIK GDTSGDYRKV DATA SEQUENCE LLILCGGDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.647 177.584 0.105 0.000 1.274 10 A CA 0.000 52.094 52.037 0.096 0.000 0.836 10 A CB 0.000 19.074 19.000 0.123 0.000 0.831 11 S N 0.703 116.455 115.700 0.085 0.000 2.481 11 S HA 0.475 4.948 4.470 0.005 0.000 0.282 11 S C 0.864 175.519 174.600 0.093 0.000 1.243 11 S CA 0.398 58.643 58.200 0.075 0.000 1.078 11 S CB 0.033 63.265 63.200 0.053 0.000 0.916 11 S HN 2.600 nan 8.310 nan 0.000 0.495 12 G N 2.846 111.708 108.800 0.104 0.000 2.487 12 G HA2 -0.200 3.764 3.960 0.005 0.000 0.243 12 G HA3 -0.200 3.764 3.960 0.005 0.000 0.243 12 G C -0.554 174.437 174.900 0.152 0.000 0.918 12 G CA -0.158 45.003 45.100 0.101 0.000 1.260 12 G HN 1.174 nan 8.290 nan 0.000 0.408 13 F N 2.017 121.975 119.950 0.015 0.000 2.397 13 F HA 0.714 5.245 4.527 0.006 0.000 0.331 13 F C 0.003 175.812 175.800 0.015 0.000 1.090 13 F CA -1.482 56.528 58.000 0.017 0.000 1.065 13 F CB 1.608 40.620 39.000 0.020 0.000 1.184 13 F HN 0.311 nan 8.300 nan 0.000 0.499 14 N N 4.338 122.676 118.700 -0.603 0.000 2.573 14 N HA 0.377 5.120 4.740 0.005 0.000 0.262 14 N C 0.416 175.516 175.510 -0.684 0.000 1.029 14 N CA 0.020 52.658 53.050 -0.686 0.000 0.882 14 N CB 1.694 40.015 38.487 -0.277 0.000 1.204 14 N HN 0.956 nan 8.380 nan 0.000 0.519 15 A N 3.636 125.821 122.820 -1.059 0.000 1.863 15 A HA -0.257 4.066 4.320 0.005 0.000 0.218 15 A C 2.172 179.701 177.584 -0.091 0.000 1.233 15 A CA 2.433 54.269 52.037 -0.336 0.000 0.655 15 A CB -1.155 17.759 19.000 -0.145 0.000 0.839 15 A HN 0.755 nan 8.150 nan 0.000 0.454 16 A N -0.789 121.971 122.820 -0.099 0.000 1.892 16 A HA -0.258 4.065 4.320 0.005 0.000 0.218 16 A C 2.013 179.579 177.584 -0.030 0.000 1.188 16 A CA 2.487 54.499 52.037 -0.042 0.000 0.631 16 A CB -0.716 18.251 19.000 -0.056 0.000 0.822 16 A HN 0.719 nan 8.150 nan 0.000 0.447 17 E N 0.558 120.722 120.200 -0.060 0.000 2.023 17 E HA -0.249 4.105 4.350 0.005 0.000 0.196 17 E C 1.561 178.162 176.600 0.002 0.000 1.003 17 E CA 1.975 58.355 56.400 -0.034 0.000 0.809 17 E CB -0.245 29.426 29.700 -0.050 0.000 0.755 17 E HN 0.764 nan 8.360 nan 0.000 0.449 18 D N 0.143 120.553 120.400 0.017 0.000 2.178 18 D HA -0.100 4.543 4.640 0.005 0.000 0.202 18 D C 1.794 178.148 176.300 0.089 0.000 0.974 18 D CA 1.131 55.168 54.000 0.062 0.000 0.841 18 D CB -0.531 40.332 40.800 0.105 0.000 0.953 18 D HN 0.290 nan 8.370 nan 0.000 0.478 19 A N 0.367 123.250 122.820 0.105 0.000 2.024 19 A HA -0.254 4.069 4.320 0.005 0.000 0.220 19 A C 2.142 179.812 177.584 0.144 0.000 1.164 19 A CA 1.459 53.593 52.037 0.162 0.000 0.643 19 A CB -0.712 18.389 19.000 0.169 0.000 0.806 19 A HN 0.283 nan 8.150 nan 0.000 0.451 20 Q N -1.166 118.675 119.800 0.067 0.000 2.297 20 Q HA -0.065 4.278 4.340 0.005 0.000 0.204 20 Q C 1.823 177.854 176.000 0.052 0.000 0.962 20 Q CA 1.611 57.435 55.803 0.036 0.000 0.879 20 Q CB -0.043 28.698 28.738 0.005 0.000 0.947 20 Q HN 0.713 nan 8.270 nan 0.000 0.462 21 T N 0.290 114.882 114.554 0.062 0.000 2.976 21 T HA 0.000 4.354 4.350 0.005 0.000 0.257 21 T C 1.658 176.408 174.700 0.084 0.000 1.051 21 T CA 0.319 62.455 62.100 0.058 0.000 1.141 21 T CB -0.000 68.895 68.868 0.046 0.000 0.881 21 T HN 0.049 nan 8.240 nan 0.000 0.461 22 L N 1.187 122.478 121.223 0.113 0.000 2.079 22 L HA -0.041 4.303 4.340 0.005 0.000 0.210 22 L C 2.628 179.604 176.870 0.176 0.000 1.081 22 L CA 1.365 56.279 54.840 0.123 0.000 0.752 22 L CB -0.462 41.669 42.059 0.119 0.000 0.896 22 L HN 0.068 nan 8.230 nan 0.000 0.433 23 R N 0.395 121.035 120.500 0.233 0.000 2.061 23 R HA -0.158 4.185 4.340 0.005 0.000 0.230 23 R C 2.268 178.628 176.300 0.101 0.000 1.140 23 R CA 1.792 58.011 56.100 0.198 0.000 0.940 23 R CB -0.578 29.785 30.300 0.106 0.000 0.839 23 R HN 0.195 nan 8.270 nan 0.000 0.429 24 K N -0.491 119.947 120.400 0.065 0.000 2.097 24 K HA -0.261 4.062 4.320 0.005 0.000 0.214 24 K C 1.778 178.406 176.600 0.047 0.000 1.052 24 K CA 2.178 58.491 56.287 0.043 0.000 0.932 24 K CB -0.385 32.135 32.500 0.034 0.000 0.716 24 K HN 0.312 nan 8.250 nan 0.000 0.455 25 A N 0.531 123.385 122.820 0.056 0.000 1.897 25 A HA -0.090 4.233 4.320 0.005 0.000 0.215 25 A C 2.109 179.729 177.584 0.060 0.000 1.181 25 A CA 1.429 53.498 52.037 0.054 0.000 0.620 25 A CB -0.357 18.677 19.000 0.058 0.000 0.821 25 A HN 0.371 nan 8.150 nan 0.000 0.443 26 M N -0.423 119.221 119.600 0.075 0.000 2.213 26 M HA -0.042 4.441 4.480 0.005 0.000 0.263 26 M C 0.440 176.778 176.300 0.064 0.000 1.062 26 M CA 0.768 56.113 55.300 0.074 0.000 1.105 26 M CB -0.085 32.574 32.600 0.098 0.000 1.385 26 M HN 0.027 nan 8.290 nan 0.000 0.417 27 K N 1.867 122.303 120.400 0.060 0.000 2.484 27 K HA 0.153 4.476 4.320 0.005 0.000 0.280 27 K C 0.099 176.719 176.600 0.034 0.000 1.013 27 K CA 0.865 57.179 56.287 0.045 0.000 1.029 27 K CB -0.221 32.300 32.500 0.036 0.000 0.902 27 K HN 0.453 nan 8.250 nan 0.000 0.481 28 G N 2.477 111.295 108.800 0.030 0.000 2.879 28 G HA2 -0.246 3.717 3.960 0.005 0.000 0.686 28 G HA3 -0.246 3.717 3.960 0.005 0.000 0.686 28 G C -0.623 174.292 174.900 0.025 0.000 1.115 28 G CA -0.819 44.295 45.100 0.024 0.000 0.770 28 G HN 0.570 nan 8.290 nan 0.000 0.601 29 L N 2.388 123.623 121.223 0.021 0.000 2.660 29 L HA 0.397 4.740 4.340 0.005 0.000 0.272 29 L C 1.649 178.531 176.870 0.020 0.000 1.194 29 L CA 3.115 57.967 54.840 0.020 0.000 0.945 29 L CB 0.014 42.082 42.059 0.015 0.000 1.212 29 L HN 2.390 nan 8.230 nan 0.000 0.490 30 G N 2.426 111.241 108.800 0.024 0.000 1.920 30 G HA2 0.007 3.970 3.960 0.005 0.000 0.210 30 G HA3 0.007 3.970 3.960 0.005 0.000 0.210 30 G C -0.017 174.903 174.900 0.032 0.000 1.302 30 G CA -0.125 44.989 45.100 0.024 0.000 1.333 30 G HN 0.910 nan 8.290 nan 0.000 0.452 31 T N -0.006 114.569 114.554 0.036 0.000 3.092 31 T HA 0.242 4.595 4.350 0.005 0.000 0.344 31 T C -2.172 172.555 174.700 0.045 0.000 1.710 31 T CA 0.164 62.292 62.100 0.047 0.000 0.985 31 T CB 0.524 69.430 68.868 0.064 0.000 1.981 31 T HN 1.073 nan 8.240 nan 0.000 0.531 32 D N 1.128 121.559 120.400 0.052 0.000 2.514 32 D HA 0.348 4.991 4.640 0.005 0.000 0.267 32 D C 0.845 177.188 176.300 0.071 0.000 1.165 32 D CA -0.277 53.752 54.000 0.048 0.000 0.958 32 D CB 0.708 41.533 40.800 0.041 0.000 0.992 32 D HN 0.525 nan 8.370 nan 0.000 0.506 33 E N 0.808 121.058 120.200 0.084 0.000 2.107 33 E HA -0.150 4.203 4.350 0.005 0.000 0.191 33 E C 1.323 178.006 176.600 0.139 0.000 0.982 33 E CA 0.749 57.241 56.400 0.153 0.000 0.809 33 E CB 0.150 29.939 29.700 0.147 0.000 0.756 33 E HN 0.369 nan 8.360 nan 0.000 0.459 34 D N 0.401 120.836 120.400 0.059 0.000 2.203 34 D HA -0.204 4.439 4.640 0.005 0.000 0.199 34 D C 1.560 177.908 176.300 0.081 0.000 0.997 34 D CA 1.496 55.529 54.000 0.055 0.000 0.863 34 D CB -0.051 40.762 40.800 0.021 0.000 0.928 34 D HN 0.203 nan 8.370 nan 0.000 0.458 35 A N -0.980 121.884 122.820 0.074 0.000 2.195 35 A HA 0.157 4.480 4.320 0.005 0.000 0.210 35 A C 2.082 179.715 177.584 0.081 0.000 1.165 35 A CA -0.004 52.068 52.037 0.057 0.000 0.806 35 A CB -0.283 18.739 19.000 0.036 0.000 0.847 35 A HN 0.248 nan 8.150 nan 0.000 0.482 36 I N 0.094 120.737 120.570 0.123 0.000 2.208 36 I HA -0.270 3.903 4.170 0.005 0.000 0.245 36 I C 2.039 178.242 176.117 0.142 0.000 1.097 36 I CA 1.367 62.739 61.300 0.121 0.000 1.363 36 I CB -0.254 37.835 38.000 0.149 0.000 1.051 36 I HN 0.328 nan 8.210 nan 0.000 0.413 37 I N 0.034 120.734 120.570 0.215 0.000 2.226 37 I HA -0.257 3.917 4.170 0.005 0.000 0.245 37 I C 1.419 177.722 176.117 0.311 0.000 1.100 37 I CA 1.403 62.867 61.300 0.274 0.000 1.374 37 I CB -0.718 37.472 38.000 0.315 0.000 1.057 37 I HN 0.198 nan 8.210 nan 0.000 0.413 38 N N 0.508 119.276 118.700 0.114 0.000 2.441 38 N HA 0.124 4.867 4.740 0.005 0.000 0.225 38 N C 0.391 175.806 175.510 -0.159 0.000 1.208 38 N CA 0.299 53.243 53.050 -0.177 0.000 0.847 38 N CB 0.899 39.293 38.487 -0.155 0.000 1.121 38 N HN 0.238 nan 8.380 nan 0.000 0.479 39 V N -1.116 118.812 119.914 0.024 0.000 5.003 39 V HA -0.034 4.090 4.120 0.005 0.000 0.132 39 V C 1.724 177.904 176.094 0.143 0.000 1.227 39 V CA -0.315 62.023 62.300 0.063 0.000 1.094 39 V CB -0.012 31.850 31.823 0.065 0.000 1.358 39 V HN 0.073 nan 8.190 nan 0.000 0.637 40 L N 1.612 122.901 121.223 0.111 0.000 1.990 40 L HA -0.146 4.197 4.340 0.005 0.000 0.213 40 L C 2.360 179.273 176.870 0.071 0.000 1.072 40 L CA 3.021 57.899 54.840 0.062 0.000 0.755 40 L CB -0.990 41.076 42.059 0.011 0.000 0.889 40 L HN 0.534 nan 8.230 nan 0.000 0.432 41 A N -2.341 120.557 122.820 0.130 0.000 2.248 41 A HA -0.168 4.155 4.320 0.005 0.000 0.210 41 A C 1.189 178.720 177.584 -0.089 0.000 1.174 41 A CA 0.640 52.687 52.037 0.016 0.000 0.750 41 A CB -0.600 18.397 19.000 -0.006 0.000 0.780 41 A HN 0.596 nan 8.150 nan 0.000 0.478 42 Y N -0.711 119.574 120.300 -0.025 0.000 2.531 42 Y HA 0.275 4.829 4.550 0.005 0.000 0.249 42 Y C 0.730 176.600 175.900 -0.050 0.000 1.168 42 Y CA -0.448 57.638 58.100 -0.023 0.000 1.226 42 Y CB 0.396 38.858 38.460 0.003 0.000 1.177 42 Y HN 0.078 nan 8.280 nan 0.000 0.527 43 R N 0.031 120.546 120.500 0.025 0.000 2.787 43 R HA 0.436 4.779 4.340 0.005 0.000 0.271 43 R C 0.256 176.473 176.300 -0.139 0.000 0.993 43 R CA -0.689 55.348 56.100 -0.104 0.000 0.993 43 R CB 1.296 31.480 30.300 -0.193 0.000 1.155 43 R HN 0.121 nan 8.270 nan 0.000 0.486 44 S N -0.432 115.153 115.700 -0.192 0.000 2.603 44 S HA 0.056 4.529 4.470 0.005 0.000 0.268 44 S C 0.929 175.419 174.600 -0.183 0.000 1.317 44 S CA -0.122 57.979 58.200 -0.165 0.000 1.012 44 S CB 0.817 63.925 63.200 -0.153 0.000 0.926 44 S HN 0.514 nan 8.310 nan 0.000 0.539 45 T N 3.465 117.937 114.554 -0.136 0.000 2.624 45 T HA -0.184 4.169 4.350 0.005 0.000 0.268 45 T C 2.174 176.809 174.700 -0.109 0.000 1.041 45 T CA 1.967 63.998 62.100 -0.114 0.000 1.159 45 T CB -1.214 67.600 68.868 -0.091 0.000 0.863 45 T HN 0.901 nan 8.240 nan 0.000 0.434 46 A N 1.580 124.339 122.820 -0.103 0.000 1.892 46 A HA -0.258 4.065 4.320 0.005 0.000 0.218 46 A C 2.340 179.855 177.584 -0.115 0.000 1.188 46 A CA 2.023 54.012 52.037 -0.079 0.000 0.631 46 A CB -0.802 18.157 19.000 -0.067 0.000 0.822 46 A HN 0.646 nan 8.150 nan 0.000 0.447 47 Q N -1.037 118.597 119.800 -0.276 0.000 2.172 47 Q HA -0.105 4.238 4.340 0.005 0.000 0.200 47 Q C 2.360 178.157 176.000 -0.339 0.000 0.964 47 Q CA 1.041 56.476 55.803 -0.614 0.000 0.855 47 Q CB -0.145 27.794 28.738 -1.332 0.000 0.918 47 Q HN 0.632 nan 8.270 nan 0.000 0.444 48 R N 0.524 120.901 120.500 -0.205 0.000 2.082 48 R HA -0.147 4.196 4.340 0.005 0.000 0.234 48 R C 2.234 178.529 176.300 -0.008 0.000 1.136 48 R CA 1.210 57.260 56.100 -0.083 0.000 0.935 48 R CB -0.215 30.029 30.300 -0.093 0.000 0.842 48 R HN 0.245 nan 8.270 nan 0.000 0.430 49 Q N 0.570 120.361 119.800 -0.015 0.000 2.234 49 Q HA -0.183 4.160 4.340 0.005 0.000 0.206 49 Q C 1.816 177.859 176.000 0.070 0.000 0.980 49 Q CA 1.269 57.083 55.803 0.018 0.000 0.869 49 Q CB -0.145 28.595 28.738 0.004 0.000 0.912 49 Q HN 0.261 nan 8.270 nan 0.000 0.436 50 E N 0.519 120.788 120.200 0.116 0.000 2.106 50 E HA -0.039 4.314 4.350 0.005 0.000 0.192 50 E C 1.863 178.621 176.600 0.262 0.000 0.984 50 E CA 0.425 56.958 56.400 0.222 0.000 0.806 50 E CB -0.207 29.722 29.700 0.383 0.000 0.750 50 E HN 0.338 nan 8.360 nan 0.000 0.458 51 I N 0.227 120.970 120.570 0.288 0.000 2.286 51 I HA -0.299 3.874 4.170 0.005 0.000 0.248 51 I C 2.334 178.548 176.117 0.161 0.000 1.115 51 I CA 1.093 62.535 61.300 0.237 0.000 1.392 51 I CB -0.100 38.019 38.000 0.199 0.000 1.065 51 I HN 0.047 nan 8.210 nan 0.000 0.418 52 R N -0.148 120.419 120.500 0.111 0.000 2.081 52 R HA -0.143 4.201 4.340 0.005 0.000 0.235 52 R C 2.271 178.641 176.300 0.117 0.000 1.131 52 R CA 2.038 58.192 56.100 0.089 0.000 0.960 52 R CB -0.794 29.532 30.300 0.043 0.000 0.856 52 R HN 0.380 nan 8.270 nan 0.000 0.436 53 T N 1.068 115.681 114.554 0.099 0.000 2.684 53 T HA -0.197 4.156 4.350 0.005 0.000 0.267 53 T C 1.947 176.696 174.700 0.080 0.000 1.036 53 T CA 1.537 63.685 62.100 0.080 0.000 1.148 53 T CB -0.326 68.584 68.868 0.071 0.000 0.863 53 T HN 0.390 nan 8.240 nan 0.000 0.436 54 A N 1.039 123.915 122.820 0.094 0.000 1.824 54 A HA -0.075 4.248 4.320 0.005 0.000 0.215 54 A C 2.058 179.705 177.584 0.104 0.000 1.209 54 A CA 1.616 53.697 52.037 0.073 0.000 0.614 54 A CB -1.482 17.559 19.000 0.068 0.000 0.852 54 A HN 0.508 nan 8.150 nan 0.000 0.447 55 Y N 0.926 121.239 120.300 0.021 0.000 2.332 55 Y HA -0.312 4.242 4.550 0.006 0.000 0.283 55 Y C 2.248 178.155 175.900 0.011 0.000 1.186 55 Y CA 2.375 60.485 58.100 0.016 0.000 1.266 55 Y CB -0.232 38.242 38.460 0.022 0.000 0.973 55 Y HN 0.413 nan 8.280 nan 0.000 0.548 56 K N -0.899 119.603 120.400 0.170 0.000 1.967 56 K HA -0.114 4.209 4.320 0.005 0.000 0.212 56 K C 2.227 178.825 176.600 -0.002 0.000 1.044 56 K CA 2.153 58.498 56.287 0.097 0.000 0.942 56 K CB -0.725 31.825 32.500 0.082 0.000 0.726 56 K HN 0.129 nan 8.250 nan 0.000 0.440 57 T N -0.064 114.492 114.554 0.002 0.000 2.821 57 T HA -0.066 4.287 4.350 0.005 0.000 0.267 57 T C 1.559 176.228 174.700 -0.053 0.000 1.046 57 T CA 1.724 63.811 62.100 -0.020 0.000 1.139 57 T CB -0.254 68.612 68.868 -0.003 0.000 0.871 57 T HN 0.373 nan 8.240 nan 0.000 0.454 58 T N 1.468 115.982 114.554 -0.066 0.000 2.995 58 T HA 0.096 4.450 4.350 0.005 0.000 0.269 58 T C 1.430 176.026 174.700 -0.174 0.000 1.091 58 T CA 0.594 62.638 62.100 -0.094 0.000 1.128 58 T CB 0.061 68.890 68.868 -0.066 0.000 0.891 58 T HN 0.225 nan 8.240 nan 0.000 0.492 59 I N -1.106 119.290 120.570 -0.289 0.000 3.632 59 I HA 0.379 4.552 4.170 0.005 0.000 0.246 59 I C 2.093 178.066 176.117 -0.241 0.000 1.125 59 I CA 1.003 62.074 61.300 -0.382 0.000 1.519 59 I CB -0.880 36.581 38.000 -0.899 0.000 1.555 59 I HN 0.350 nan 8.210 nan 0.000 0.452 60 G N 1.375 110.045 108.800 -0.216 0.000 2.273 60 G HA2 -0.136 3.828 3.960 0.005 0.000 0.162 60 G HA3 -0.136 3.828 3.960 0.005 0.000 0.162 60 G C 0.303 175.189 174.900 -0.022 0.000 1.006 60 G CA -0.373 44.677 45.100 -0.084 0.000 0.704 60 G HN 0.339 nan 8.290 nan 0.000 0.487 61 R N 0.089 120.596 120.500 0.010 0.000 2.810 61 R HA 0.658 5.001 4.340 0.005 0.000 0.245 61 R C -1.139 175.309 176.300 0.247 0.000 1.168 61 R CA -0.897 55.280 56.100 0.128 0.000 1.096 61 R CB 0.953 31.356 30.300 0.171 0.000 1.259 61 R HN 0.031 nan 8.270 nan 0.000 0.518 62 D N 1.435 121.947 120.400 0.186 0.000 2.428 62 D HA 0.034 4.677 4.640 0.005 0.000 0.221 62 D C 0.873 177.217 176.300 0.074 0.000 1.123 62 D CA -0.291 53.795 54.000 0.142 0.000 0.869 62 D CB 1.287 42.129 40.800 0.070 0.000 1.032 62 D HN 0.273 nan 8.370 nan 0.000 0.506 63 L N 5.413 126.620 121.223 -0.027 0.000 2.058 63 L HA -0.294 4.049 4.340 0.005 0.000 0.226 63 L C 2.055 178.754 176.870 -0.286 0.000 1.089 63 L CA 1.937 56.464 54.840 -0.523 0.000 0.799 63 L CB -0.468 41.220 42.059 -0.619 0.000 0.900 63 L HN 0.551 nan 8.230 nan 0.000 0.442 64 M N -0.958 118.551 119.600 -0.152 0.000 2.260 64 M HA -0.213 4.271 4.480 0.005 0.000 0.261 64 M C 1.702 177.958 176.300 -0.072 0.000 1.066 64 M CA 1.766 57.005 55.300 -0.101 0.000 1.082 64 M CB -1.101 31.465 32.600 -0.057 0.000 1.388 64 M HN 0.439 nan 8.290 nan 0.000 0.419 65 D N -0.095 120.274 120.400 -0.051 0.000 2.240 65 D HA -0.075 4.568 4.640 0.005 0.000 0.206 65 D C 1.412 177.697 176.300 -0.025 0.000 0.963 65 D CA 0.766 54.753 54.000 -0.023 0.000 0.863 65 D CB -0.262 40.539 40.800 0.002 0.000 0.973 65 D HN 0.349 nan 8.370 nan 0.000 0.501 66 D N 1.033 121.409 120.400 -0.039 0.000 2.178 66 D HA -0.056 4.588 4.640 0.005 0.000 0.202 66 D C 2.411 178.689 176.300 -0.038 0.000 0.974 66 D CA 0.236 54.225 54.000 -0.018 0.000 0.841 66 D CB -0.006 40.798 40.800 0.007 0.000 0.953 66 D HN 0.223 nan 8.370 nan 0.000 0.478 67 L N 0.690 121.861 121.223 -0.087 0.000 2.017 67 L HA -0.137 4.207 4.340 0.005 0.000 0.208 67 L C 2.223 179.069 176.870 -0.040 0.000 1.073 67 L CA 1.131 55.925 54.840 -0.077 0.000 0.745 67 L CB -0.228 41.760 42.059 -0.119 0.000 0.894 67 L HN -0.121 nan 8.230 nan 0.000 0.432 68 K N -0.167 120.209 120.400 -0.039 0.000 2.551 68 K HA 0.006 4.329 4.320 0.005 0.000 0.192 68 K C 1.328 177.926 176.600 -0.004 0.000 1.027 68 K CA 0.822 57.096 56.287 -0.020 0.000 1.059 68 K CB 0.126 32.614 32.500 -0.020 0.000 0.831 68 K HN 0.389 nan 8.250 nan 0.000 0.508 69 S N -1.500 114.201 115.700 0.002 0.000 2.701 69 S HA 0.224 4.697 4.470 0.005 0.000 0.242 69 S C 0.696 175.308 174.600 0.020 0.000 1.025 69 S CA -0.560 57.648 58.200 0.013 0.000 1.016 69 S CB 0.534 63.744 63.200 0.017 0.000 0.977 69 S HN 0.182 nan 8.310 nan 0.000 0.546 70 E N 0.427 120.641 120.200 0.023 0.000 2.744 70 E HA 0.366 4.720 4.350 0.005 0.000 0.210 70 E C -0.906 175.724 176.600 0.050 0.000 0.950 70 E CA -0.001 56.419 56.400 0.034 0.000 1.282 70 E CB 0.891 30.615 29.700 0.039 0.000 1.123 70 E HN 0.390 nan 8.360 nan 0.000 0.544 71 L N 1.062 122.315 121.223 0.051 0.000 2.329 71 L HA 0.440 4.784 4.340 0.005 0.000 0.279 71 L C 0.143 177.061 176.870 0.080 0.000 1.014 71 L CA -0.543 54.354 54.840 0.095 0.000 0.814 71 L CB 1.952 44.062 42.059 0.086 0.000 1.257 71 L HN -0.074 nan 8.230 nan 0.000 0.424 72 S N 1.055 116.820 115.700 0.108 0.000 2.614 72 S HA 0.366 4.839 4.470 0.005 0.000 0.265 72 S C 0.976 175.610 174.600 0.056 0.000 1.303 72 S CA 0.176 58.413 58.200 0.062 0.000 1.000 72 S CB 1.483 64.705 63.200 0.037 0.000 0.935 72 S HN 0.914 nan 8.310 nan 0.000 0.551 73 G N 3.035 111.841 108.800 0.010 0.000 3.615 73 G HA2 -0.403 3.560 3.960 0.005 0.000 0.463 73 G HA3 -0.403 3.560 3.960 0.005 0.000 0.463 73 G C 1.106 175.972 174.900 -0.057 0.000 0.884 73 G CA 1.274 46.360 45.100 -0.025 0.000 0.733 73 G HN 0.703 nan 8.290 nan 0.000 1.300 74 N N -0.420 118.186 118.700 -0.156 0.000 2.258 74 N HA -0.088 4.655 4.740 0.005 0.000 0.187 74 N C 1.866 177.203 175.510 -0.288 0.000 1.012 74 N CA 1.188 54.035 53.050 -0.339 0.000 0.870 74 N CB -0.311 37.723 38.487 -0.755 0.000 0.977 74 N HN 0.356 nan 8.380 nan 0.000 0.434 75 F N 1.367 121.141 119.950 -0.294 0.000 2.748 75 F HA 0.060 4.590 4.527 0.005 0.000 0.299 75 F C 2.126 177.895 175.800 -0.052 0.000 1.154 75 F CA 0.590 58.526 58.000 -0.107 0.000 1.446 75 F CB 0.189 39.163 39.000 -0.042 0.000 1.112 75 F HN 0.081 nan 8.300 nan 0.000 0.584 76 E N -0.698 119.482 120.200 -0.033 0.000 2.094 76 E HA -0.137 4.216 4.350 0.005 0.000 0.193 76 E C 2.038 178.592 176.600 -0.077 0.000 0.950 76 E CA 0.097 56.456 56.400 -0.069 0.000 0.842 76 E CB -0.187 29.502 29.700 -0.019 0.000 0.816 76 E HN 0.356 nan 8.360 nan 0.000 0.465 77 Q N 0.968 120.743 119.800 -0.042 0.000 2.135 77 Q HA -0.150 4.194 4.340 0.005 0.000 0.204 77 Q C 2.271 178.271 176.000 0.000 0.000 0.981 77 Q CA 2.105 57.908 55.803 0.000 0.000 0.856 77 Q CB 0.033 28.782 28.738 0.018 0.000 0.902 77 Q HN 0.287 nan 8.270 nan 0.000 0.425 78 V N -2.000 117.904 119.914 -0.018 0.000 2.323 78 V HA -0.179 3.945 4.120 0.005 0.000 0.244 78 V C 2.263 178.274 176.094 -0.139 0.000 1.041 78 V CA 0.994 63.290 62.300 -0.008 0.000 1.025 78 V CB -0.689 31.230 31.823 0.160 0.000 0.656 78 V HN 0.230 nan 8.190 nan 0.000 0.451 79 I N -0.045 120.365 120.570 -0.267 0.000 2.315 79 I HA -0.121 4.053 4.170 0.005 0.000 0.248 79 I C 2.574 178.563 176.117 -0.212 0.000 1.117 79 I CA 1.545 62.651 61.300 -0.322 0.000 1.404 79 I CB -0.769 36.907 38.000 -0.540 0.000 1.071 79 I HN 0.328 nan 8.210 nan 0.000 0.419 80 L N 0.202 121.328 121.223 -0.162 0.000 1.970 80 L HA -0.206 4.137 4.340 0.005 0.000 0.212 80 L C 2.570 179.362 176.870 -0.130 0.000 1.071 80 L CA 1.961 56.739 54.840 -0.103 0.000 0.751 80 L CB -1.202 40.833 42.059 -0.039 0.000 0.889 80 L HN 0.273 nan 8.230 nan 0.000 0.432 81 G N -0.635 108.061 108.800 -0.173 0.000 2.476 81 G HA2 -0.321 3.642 3.960 0.005 0.000 0.218 81 G HA3 -0.321 3.642 3.960 0.005 0.000 0.218 81 G C 1.573 176.180 174.900 -0.489 0.000 1.164 81 G CA 0.918 45.720 45.100 -0.498 0.000 0.768 81 G HN 0.246 nan 8.290 nan 0.000 0.560 82 M N -0.375 119.042 119.600 -0.305 0.000 2.229 82 M HA 0.080 4.563 4.480 0.005 0.000 0.264 82 M C 2.277 178.461 176.300 -0.193 0.000 1.063 82 M CA 0.843 55.998 55.300 -0.242 0.000 1.114 82 M CB -0.128 32.363 32.600 -0.183 0.000 1.387 82 M HN 0.142 nan 8.290 nan 0.000 0.420 83 M N -0.488 119.010 119.600 -0.171 0.000 2.595 83 M HA 0.055 4.538 4.480 0.005 0.000 0.248 83 M C 0.405 176.646 176.300 -0.098 0.000 1.119 83 M CA 0.771 55.997 55.300 -0.123 0.000 1.079 83 M CB -0.773 31.758 32.600 -0.115 0.000 1.472 83 M HN -0.048 nan 8.290 nan 0.000 0.501 84 T N 2.967 117.451 114.554 -0.116 0.000 2.875 84 T HA 0.364 4.717 4.350 0.005 0.000 0.284 84 T C -2.323 172.356 174.700 -0.035 0.000 0.995 84 T CA -1.125 60.949 62.100 -0.043 0.000 1.060 84 T CB 1.763 70.652 68.868 0.036 0.000 0.967 84 T HN 0.116 nan 8.240 nan 0.000 0.476 85 P HA 0.143 nan 4.420 nan 0.000 0.275 85 P C 0.875 178.213 177.300 0.062 0.000 1.227 85 P CA -0.281 62.829 63.100 0.017 0.000 0.781 85 P CB 0.589 32.300 31.700 0.018 0.000 0.906 86 T N 1.455 116.038 114.554 0.047 0.000 2.493 86 T HA -0.204 4.149 4.350 0.005 0.000 0.256 86 T C 1.822 176.588 174.700 0.109 0.000 1.195 86 T CA 1.896 64.041 62.100 0.074 0.000 1.183 86 T CB -1.557 67.333 68.868 0.037 0.000 0.863 86 T HN 0.177 nan 8.240 nan 0.000 0.418 87 V N 1.481 121.443 119.914 0.079 0.000 2.453 87 V HA -0.118 4.005 4.120 0.005 0.000 0.252 87 V C 2.494 178.649 176.094 0.101 0.000 1.068 87 V CA 1.497 63.844 62.300 0.080 0.000 1.070 87 V CB -0.892 30.967 31.823 0.061 0.000 0.664 87 V HN 0.280 nan 8.190 nan 0.000 0.461 88 L N -1.432 119.856 121.223 0.108 0.000 2.240 88 L HA -0.024 4.319 4.340 0.005 0.000 0.211 88 L C 2.143 179.117 176.870 0.174 0.000 1.106 88 L CA 1.564 56.475 54.840 0.119 0.000 0.793 88 L CB -0.808 41.305 42.059 0.089 0.000 0.927 88 L HN 0.388 nan 8.230 nan 0.000 0.446 89 Y N 0.242 120.566 120.300 0.040 0.000 2.242 89 Y HA -0.226 4.327 4.550 0.005 0.000 0.291 89 Y C 2.308 178.245 175.900 0.061 0.000 1.137 89 Y CA 1.644 59.769 58.100 0.042 0.000 1.181 89 Y CB -0.249 38.226 38.460 0.026 0.000 0.989 89 Y HN 0.270 nan 8.280 nan 0.000 0.527 90 D N -0.885 119.558 120.400 0.072 0.000 2.097 90 D HA -0.156 4.487 4.640 0.005 0.000 0.195 90 D C 2.403 178.709 176.300 0.009 0.000 0.989 90 D CA 1.616 55.619 54.000 0.004 0.000 0.827 90 D CB -0.251 40.579 40.800 0.051 0.000 0.966 90 D HN 0.244 nan 8.370 nan 0.000 0.456 91 V N 0.773 120.740 119.914 0.088 0.000 2.244 91 V HA -0.224 3.899 4.120 0.005 0.000 0.244 91 V C 2.475 178.717 176.094 0.247 0.000 1.042 91 V CA 1.570 63.987 62.300 0.195 0.000 1.006 91 V CB -0.556 31.414 31.823 0.244 0.000 0.641 91 V HN 0.173 nan 8.190 nan 0.000 0.446 92 Q N -0.687 119.228 119.800 0.191 0.000 2.170 92 Q HA -0.197 4.147 4.340 0.005 0.000 0.203 92 Q C 2.372 178.408 176.000 0.060 0.000 0.976 92 Q CA 1.261 57.178 55.803 0.189 0.000 0.858 92 Q CB -0.129 28.693 28.738 0.141 0.000 0.907 92 Q HN 0.561 nan 8.270 nan 0.000 0.433 93 E N 0.043 120.182 120.200 -0.101 0.000 2.015 93 E HA -0.142 4.211 4.350 0.005 0.000 0.191 93 E C 2.194 178.737 176.600 -0.096 0.000 0.991 93 E CA 1.220 57.495 56.400 -0.207 0.000 0.802 93 E CB -0.187 29.266 29.700 -0.411 0.000 0.759 93 E HN 0.185 nan 8.360 nan 0.000 0.447 94 V N 1.729 121.593 119.914 -0.083 0.000 2.392 94 V HA -0.268 3.856 4.120 0.005 0.000 0.249 94 V C 2.497 178.526 176.094 -0.108 0.000 1.059 94 V CA 1.907 64.132 62.300 -0.126 0.000 1.051 94 V CB -0.711 30.971 31.823 -0.235 0.000 0.658 94 V HN 0.107 nan 8.190 nan 0.000 0.455 95 R N 1.313 121.839 120.500 0.043 0.000 2.115 95 R HA -0.223 4.120 4.340 0.005 0.000 0.239 95 R C 2.278 178.608 176.300 0.051 0.000 1.133 95 R CA 2.348 58.553 56.100 0.174 0.000 0.935 95 R CB -0.860 29.555 30.300 0.191 0.000 0.853 95 R HN 0.543 nan 8.270 nan 0.000 0.433 96 K N -0.638 119.785 120.400 0.038 0.000 2.000 96 K HA -0.205 4.118 4.320 0.005 0.000 0.218 96 K C 1.923 178.525 176.600 0.003 0.000 1.053 96 K CA 2.049 58.349 56.287 0.021 0.000 0.946 96 K CB -0.498 32.007 32.500 0.008 0.000 0.723 96 K HN 0.280 nan 8.250 nan 0.000 0.446 97 A N 1.499 124.310 122.820 -0.016 0.000 1.903 97 A HA -0.227 4.096 4.320 0.005 0.000 0.219 97 A C 2.056 179.630 177.584 -0.016 0.000 1.191 97 A CA 2.105 54.132 52.037 -0.017 0.000 0.638 97 A CB -0.659 18.324 19.000 -0.029 0.000 0.823 97 A HN 0.495 nan 8.150 nan 0.000 0.451 98 M N -1.556 118.024 119.600 -0.033 0.000 2.772 98 M HA -0.145 4.338 4.480 0.005 0.000 0.247 98 M C 1.340 177.632 176.300 -0.013 0.000 1.045 98 M CA 1.608 56.885 55.300 -0.037 0.000 1.061 98 M CB -0.337 32.230 32.600 -0.055 0.000 1.380 98 M HN 0.632 nan 8.290 nan 0.000 0.544 99 K N -1.803 118.595 120.400 -0.004 0.000 2.548 99 K HA 0.310 4.633 4.320 0.005 0.000 0.301 99 K C 1.002 177.602 176.600 0.001 0.000 1.874 99 K CA 0.354 56.640 56.287 -0.002 0.000 1.033 99 K CB -0.340 32.161 32.500 0.001 0.000 3.154 99 K HN 0.139 nan 8.250 nan 0.000 0.919 100 G N 0.975 109.777 108.800 0.003 0.000 2.702 100 G HA2 -0.304 3.659 3.960 0.005 0.000 0.342 100 G HA3 -0.304 3.659 3.960 0.005 0.000 0.342 100 G C -0.073 174.828 174.900 0.002 0.000 1.258 100 G CA 0.697 45.800 45.100 0.004 0.000 0.990 100 G HN 0.937 nan 8.290 nan 0.000 0.548 101 A N -0.787 122.034 122.820 0.002 0.000 2.330 101 A HA 0.776 5.099 4.320 0.005 0.000 0.313 101 A C 1.406 178.989 177.584 -0.002 0.000 1.124 101 A CA 1.161 53.199 52.037 0.001 0.000 0.774 101 A CB 1.059 20.060 19.000 0.001 0.000 1.198 101 A HN 2.820 nan 8.150 nan 0.000 0.465 102 G N 1.938 110.735 108.800 -0.005 0.000 2.175 102 G HA2 -0.216 3.747 3.960 0.005 0.000 0.265 102 G HA3 -0.216 3.747 3.960 0.005 0.000 0.265 102 G C 0.845 175.744 174.900 -0.003 0.000 0.979 102 G CA 1.059 46.153 45.100 -0.010 0.000 0.663 102 G HN 2.136 nan 8.290 nan 0.000 0.533 103 T N -0.655 113.900 114.554 0.003 0.000 4.700 103 T HA -0.339 4.014 4.350 0.005 0.000 0.326 103 T C 0.825 175.536 174.700 0.017 0.000 0.923 103 T CA 2.195 64.301 62.100 0.010 0.000 2.025 103 T CB -1.285 67.594 68.868 0.019 0.000 2.058 103 T HN 1.862 nan 8.240 nan 0.000 0.896 104 D N 0.872 121.280 120.400 0.012 0.000 2.813 104 D HA -0.189 4.454 4.640 0.005 0.000 0.218 104 D C 0.886 177.208 176.300 0.037 0.000 1.240 104 D CA 1.231 55.241 54.000 0.016 0.000 0.644 104 D CB -0.749 40.058 40.800 0.011 0.000 0.966 104 D HN 0.748 nan 8.370 nan 0.000 0.398 105 E N -0.600 119.633 120.200 0.054 0.000 2.273 105 E HA -0.169 4.184 4.350 0.005 0.000 0.198 105 E C 2.195 178.875 176.600 0.133 0.000 1.002 105 E CA 0.940 57.423 56.400 0.139 0.000 0.828 105 E CB -0.163 29.619 29.700 0.136 0.000 0.747 105 E HN 0.622 nan 8.360 nan 0.000 0.491 106 G N 0.833 109.672 108.800 0.064 0.000 2.440 106 G HA2 -0.367 3.596 3.960 0.005 0.000 0.218 106 G HA3 -0.367 3.596 3.960 0.005 0.000 0.218 106 G C 1.764 176.706 174.900 0.070 0.000 1.154 106 G CA 0.970 46.106 45.100 0.060 0.000 0.767 106 G HN 0.462 nan 8.290 nan 0.000 0.552 107 C N 0.400 119.731 119.300 0.052 0.000 2.476 107 C HA 0.171 4.634 4.460 0.005 0.000 0.278 107 C C 2.890 177.909 174.990 0.048 0.000 1.274 107 C CA 0.749 59.793 59.018 0.043 0.000 1.713 107 C CB -1.099 26.648 27.740 0.011 0.000 2.039 107 C HN 0.383 nan 8.230 nan 0.000 0.484 108 L N 0.468 121.720 121.223 0.049 0.000 2.191 108 L HA -0.079 4.264 4.340 0.005 0.000 0.212 108 L C 2.413 179.318 176.870 0.058 0.000 1.103 108 L CA 1.421 56.277 54.840 0.027 0.000 0.769 108 L CB -0.710 41.363 42.059 0.023 0.000 0.908 108 L HN 0.409 nan 8.230 nan 0.000 0.438 109 I N -0.435 120.209 120.570 0.123 0.000 2.406 109 I HA -0.164 4.009 4.170 0.005 0.000 0.249 109 I C 2.145 178.339 176.117 0.128 0.000 1.122 109 I CA 0.876 62.259 61.300 0.138 0.000 1.431 109 I CB 0.089 38.206 38.000 0.195 0.000 1.087 109 I HN 0.193 nan 8.210 nan 0.000 0.424 110 E N 1.003 121.293 120.200 0.151 0.000 2.349 110 E HA 0.048 4.401 4.350 0.005 0.000 0.201 110 E C 0.830 177.532 176.600 0.170 0.000 1.087 110 E CA 0.167 56.684 56.400 0.195 0.000 1.128 110 E CB 0.455 30.222 29.700 0.112 0.000 1.188 110 E HN 0.375 nan 8.360 nan 0.000 0.445 111 I N -0.263 120.375 120.570 0.113 0.000 4.983 111 I HA -0.018 4.156 4.170 0.005 0.000 0.346 111 I C 1.311 177.465 176.117 0.061 0.000 1.261 111 I CA 0.176 61.530 61.300 0.090 0.000 1.406 111 I CB 0.277 38.288 38.000 0.019 0.000 1.529 111 I HN 0.128 nan 8.210 nan 0.000 0.524 112 L N 1.217 122.462 121.223 0.037 0.000 2.265 112 L HA 0.282 4.625 4.340 0.005 0.000 0.195 112 L C 2.644 179.524 176.870 0.017 0.000 1.083 112 L CA 1.603 56.448 54.840 0.008 0.000 0.798 112 L CB -0.544 41.497 42.059 -0.030 0.000 0.989 112 L HN 0.111 nan 8.230 nan 0.000 0.472 113 A N -0.438 122.379 122.820 -0.004 0.000 2.042 113 A HA -0.238 4.085 4.320 0.005 0.000 0.222 113 A C 2.292 179.870 177.584 -0.010 0.000 1.167 113 A CA 2.340 54.350 52.037 -0.045 0.000 0.649 113 A CB -0.776 18.128 19.000 -0.160 0.000 0.809 113 A HN 0.525 nan 8.150 nan 0.000 0.457 114 S N -1.319 114.429 115.700 0.080 0.000 2.478 114 S HA 0.207 4.680 4.470 0.005 0.000 0.222 114 S C 0.865 175.587 174.600 0.204 0.000 1.008 114 S CA 0.023 58.369 58.200 0.243 0.000 0.928 114 S CB 0.093 63.589 63.200 0.494 0.000 0.781 114 S HN 0.453 nan 8.310 nan 0.000 0.518 115 R N 2.590 123.164 120.500 0.123 0.000 2.573 115 R HA 0.545 4.888 4.340 0.005 0.000 0.272 115 R C 0.535 176.865 176.300 0.050 0.000 1.009 115 R CA -0.241 55.908 56.100 0.081 0.000 1.059 115 R CB 0.497 30.835 30.300 0.063 0.000 1.112 115 R HN 0.354 nan 8.270 nan 0.000 0.517 116 T N -1.400 113.176 114.554 0.037 0.000 2.824 116 T HA 0.317 4.670 4.350 0.005 0.000 0.277 116 T C -1.821 172.887 174.700 0.015 0.000 0.975 116 T CA -1.639 60.475 62.100 0.023 0.000 0.966 116 T CB 1.058 69.938 68.868 0.020 0.000 1.054 116 T HN 0.289 nan 8.240 nan 0.000 0.533 117 P HA 0.033 nan 4.420 nan 0.000 0.222 117 P C 0.885 178.187 177.300 0.003 0.000 1.153 117 P CA 0.736 63.837 63.100 0.001 0.000 0.798 117 P CB -0.008 31.689 31.700 -0.005 0.000 0.796 118 E N -0.226 119.977 120.200 0.006 0.000 2.230 118 E HA -0.091 4.262 4.350 0.005 0.000 0.192 118 E C 1.917 178.525 176.600 0.013 0.000 0.987 118 E CA 0.641 57.045 56.400 0.007 0.000 0.841 118 E CB -0.922 28.781 29.700 0.006 0.000 0.783 118 E HN 0.296 nan 8.360 nan 0.000 0.481 119 E N 1.107 121.316 120.200 0.015 0.000 2.006 119 E HA -0.146 4.207 4.350 0.005 0.000 0.192 119 E C 1.988 178.601 176.600 0.022 0.000 0.993 119 E CA 1.439 57.851 56.400 0.021 0.000 0.808 119 E CB -0.115 29.601 29.700 0.026 0.000 0.764 119 E HN 0.279 nan 8.360 nan 0.000 0.449 120 I N 0.375 120.955 120.570 0.017 0.000 2.145 120 I HA -0.349 3.824 4.170 0.005 0.000 0.244 120 I C 2.784 178.908 176.117 0.012 0.000 1.075 120 I CA 1.350 62.656 61.300 0.011 0.000 1.332 120 I CB -0.634 37.365 38.000 -0.001 0.000 1.033 120 I HN 0.097 nan 8.210 nan 0.000 0.410 121 R N 0.765 121.271 120.500 0.011 0.000 2.112 121 R HA -0.244 4.100 4.340 0.005 0.000 0.242 121 R C 2.561 178.877 176.300 0.026 0.000 1.137 121 R CA 2.047 58.156 56.100 0.015 0.000 0.944 121 R CB -0.290 30.016 30.300 0.010 0.000 0.857 121 R HN 0.207 nan 8.270 nan 0.000 0.435 122 R N 0.273 120.790 120.500 0.028 0.000 2.117 122 R HA -0.103 4.240 4.340 0.005 0.000 0.243 122 R C 2.104 178.436 176.300 0.053 0.000 1.143 122 R CA 1.539 57.660 56.100 0.036 0.000 0.968 122 R CB -0.281 30.039 30.300 0.033 0.000 0.863 122 R HN 0.306 nan 8.270 nan 0.000 0.444 123 I N 0.331 120.932 120.570 0.053 0.000 2.315 123 I HA -0.279 3.895 4.170 0.005 0.000 0.248 123 I C 2.263 178.440 176.117 0.099 0.000 1.117 123 I CA 0.934 62.278 61.300 0.073 0.000 1.404 123 I CB -0.467 37.561 38.000 0.047 0.000 1.071 123 I HN 0.302 nan 8.210 nan 0.000 0.419 124 N N 1.102 119.843 118.700 0.069 0.000 2.043 124 N HA -0.279 4.465 4.740 0.005 0.000 0.193 124 N C 1.941 177.530 175.510 0.131 0.000 1.037 124 N CA 1.665 54.769 53.050 0.090 0.000 0.851 124 N CB -0.231 38.286 38.487 0.050 0.000 1.027 124 N HN 0.403 nan 8.380 nan 0.000 0.422 125 Q N 0.152 120.005 119.800 0.089 0.000 2.173 125 Q HA -0.173 4.170 4.340 0.005 0.000 0.208 125 Q C 1.541 177.596 176.000 0.091 0.000 0.989 125 Q CA 2.488 58.337 55.803 0.077 0.000 0.872 125 Q CB -0.223 28.546 28.738 0.051 0.000 0.909 125 Q HN 0.589 nan 8.270 nan 0.000 0.420 126 T N -1.969 112.653 114.554 0.113 0.000 2.896 126 T HA -0.126 4.227 4.350 0.005 0.000 0.263 126 T C 1.651 176.477 174.700 0.211 0.000 1.050 126 T CA 0.985 63.155 62.100 0.116 0.000 1.140 126 T CB -0.736 68.195 68.868 0.105 0.000 0.877 126 T HN 0.389 nan 8.240 nan 0.000 0.457 127 Y N 2.002 122.415 120.300 0.189 0.000 2.497 127 Y HA -0.027 4.526 4.550 0.005 0.000 0.292 127 Y C 2.625 178.719 175.900 0.323 0.000 1.137 127 Y CA 1.002 59.300 58.100 0.330 0.000 1.285 127 Y CB -0.181 38.345 38.460 0.110 0.000 0.991 127 Y HN 0.240 nan 8.280 nan 0.000 0.556 128 Q N -0.236 119.696 119.800 0.221 0.000 1.984 128 Q HA -0.105 4.238 4.340 0.005 0.000 0.196 128 Q C 1.888 177.932 176.000 0.075 0.000 0.975 128 Q CA 1.657 57.531 55.803 0.118 0.000 0.827 128 Q CB -0.710 28.086 28.738 0.097 0.000 0.894 128 Q HN 0.370 nan 8.270 nan 0.000 0.438 129 L N 1.013 122.268 121.223 0.052 0.000 1.932 129 L HA -0.179 4.165 4.340 0.005 0.000 0.217 129 L C 2.404 179.215 176.870 -0.099 0.000 1.077 129 L CA 2.075 56.908 54.840 -0.012 0.000 0.765 129 L CB -1.590 40.462 42.059 -0.012 0.000 0.888 129 L HN 0.484 nan 8.230 nan 0.000 0.433 130 Q N -1.609 118.059 119.800 -0.219 0.000 2.207 130 Q HA -0.291 4.052 4.340 0.005 0.000 0.215 130 Q C 1.940 177.598 176.000 -0.571 0.000 1.006 130 Q CA 2.739 58.232 55.803 -0.517 0.000 0.903 130 Q CB -0.195 27.973 28.738 -0.950 0.000 0.947 130 Q HN 0.582 nan 8.270 nan 0.000 0.414 131 Y N -3.217 116.989 120.300 -0.156 0.000 2.331 131 Y HA 0.264 4.818 4.550 0.005 0.000 0.282 131 Y C 1.956 177.779 175.900 -0.128 0.000 1.140 131 Y CA 0.501 58.494 58.100 -0.178 0.000 1.198 131 Y CB 0.043 38.301 38.460 -0.336 0.000 1.159 131 Y HN 0.167 nan 8.280 nan 0.000 0.512 132 G N -0.755 108.080 108.800 0.058 0.000 3.859 132 G HA2 0.011 3.974 3.960 0.005 0.000 0.198 132 G HA3 0.011 3.974 3.960 0.005 0.000 0.198 132 G C -0.340 174.572 174.900 0.020 0.000 0.972 132 G CA -0.484 44.628 45.100 0.020 0.000 0.882 132 G HN 0.172 nan 8.290 nan 0.000 0.364 133 R N 1.246 121.751 120.500 0.009 0.000 2.686 133 R HA 0.762 5.105 4.340 0.005 0.000 0.286 133 R C -0.445 175.887 176.300 0.053 0.000 0.969 133 R CA -0.183 55.931 56.100 0.024 0.000 0.898 133 R CB 1.147 31.457 30.300 0.018 0.000 1.183 133 R HN 0.372 nan 8.270 nan 0.000 0.456 134 S N 1.584 117.349 115.700 0.108 0.000 2.593 134 S HA 0.056 4.529 4.470 0.005 0.000 0.269 134 S C 1.451 176.213 174.600 0.269 0.000 1.334 134 S CA -0.588 57.734 58.200 0.203 0.000 1.015 134 S CB 0.487 63.757 63.200 0.115 0.000 0.912 134 S HN 0.569 nan 8.310 nan 0.000 0.541 135 L N 3.066 124.458 121.223 0.282 0.000 1.997 135 L HA -0.238 4.105 4.340 0.005 0.000 0.227 135 L C 2.720 179.547 176.870 -0.073 0.000 1.087 135 L CA 2.915 57.695 54.840 -0.099 0.000 0.797 135 L CB -1.139 40.820 42.059 -0.166 0.000 0.902 135 L HN 1.022 nan 8.230 nan 0.000 0.441 136 E N -1.194 118.985 120.200 -0.034 0.000 2.160 136 E HA -0.261 4.093 4.350 0.005 0.000 0.195 136 E C 1.576 178.166 176.600 -0.017 0.000 0.991 136 E CA 1.885 58.262 56.400 -0.039 0.000 0.810 136 E CB -0.454 29.230 29.700 -0.026 0.000 0.742 136 E HN 0.652 nan 8.360 nan 0.000 0.466 137 D N 0.793 121.204 120.400 0.018 0.000 2.097 137 D HA -0.120 4.524 4.640 0.005 0.000 0.197 137 D C 1.315 177.627 176.300 0.020 0.000 0.984 137 D CA 1.608 55.621 54.000 0.022 0.000 0.826 137 D CB -0.216 40.608 40.800 0.039 0.000 0.973 137 D HN 0.325 nan 8.370 nan 0.000 0.460 138 D N -0.228 120.204 120.400 0.052 0.000 2.218 138 D HA -0.058 4.585 4.640 0.005 0.000 0.204 138 D C 1.809 178.099 176.300 -0.018 0.000 0.976 138 D CA 0.501 54.530 54.000 0.048 0.000 0.853 138 D CB 0.061 40.964 40.800 0.171 0.000 0.939 138 D HN 0.211 nan 8.370 nan 0.000 0.481 139 I N 0.344 120.882 120.570 -0.054 0.000 2.286 139 I HA -0.178 3.996 4.170 0.005 0.000 0.245 139 I C 2.271 178.345 176.117 -0.071 0.000 1.104 139 I CA 0.850 62.099 61.300 -0.085 0.000 1.397 139 I CB -0.055 37.877 38.000 -0.113 0.000 1.072 139 I HN -0.064 nan 8.210 nan 0.000 0.417 140 R N 0.302 120.771 120.500 -0.051 0.000 2.152 140 R HA -0.118 4.225 4.340 0.005 0.000 0.232 140 R C 2.339 178.612 176.300 -0.044 0.000 1.117 140 R CA 1.770 57.843 56.100 -0.046 0.000 0.981 140 R CB -0.147 30.138 30.300 -0.026 0.000 0.870 140 R HN 0.435 nan 8.270 nan 0.000 0.451 141 S N 0.500 116.179 115.700 -0.036 0.000 2.384 141 S HA -0.008 4.465 4.470 0.005 0.000 0.217 141 S C 1.229 175.799 174.600 -0.050 0.000 1.041 141 S CA 0.328 58.508 58.200 -0.033 0.000 0.948 141 S CB -0.179 63.012 63.200 -0.015 0.000 0.872 141 S HN 0.126 nan 8.310 nan 0.000 0.512 142 D N 2.567 122.943 120.400 -0.040 0.000 2.354 142 D HA 0.006 4.650 4.640 0.005 0.000 0.216 142 D C 0.968 177.242 176.300 -0.043 0.000 0.970 142 D CA 1.223 55.200 54.000 -0.038 0.000 0.905 142 D CB -0.215 40.570 40.800 -0.025 0.000 0.903 142 D HN 0.636 nan 8.370 nan 0.000 0.508 143 T N -2.677 111.837 114.554 -0.066 0.000 2.906 143 T HA 0.638 4.991 4.350 0.005 0.000 0.295 143 T C -0.355 174.245 174.700 -0.168 0.000 1.061 143 T CA -0.812 61.253 62.100 -0.058 0.000 1.000 143 T CB 2.528 71.379 68.868 -0.029 0.000 1.103 143 T HN -0.082 nan 8.240 nan 0.000 0.486 144 S N 0.989 116.507 115.700 -0.303 0.000 2.632 144 S HA 0.812 5.285 4.470 0.005 0.000 0.289 144 S C 0.052 174.358 174.600 -0.489 0.000 1.115 144 S CA -0.856 56.969 58.200 -0.625 0.000 0.889 144 S CB 0.699 63.079 63.200 -1.368 0.000 1.116 144 S HN 1.156 nan 8.310 nan 0.000 0.486 145 F N -0.698 119.274 119.950 0.037 0.000 3.103 145 F HA -0.404 4.126 4.527 0.005 0.000 0.250 145 F C 1.876 177.671 175.800 -0.009 0.000 1.486 145 F CA 1.367 59.372 58.000 0.008 0.000 1.817 145 F CB -1.700 37.298 39.000 -0.003 0.000 0.525 145 F HN 0.624 nan 8.300 nan 0.000 0.320 146 M N -0.030 119.679 119.600 0.181 0.000 2.081 146 M HA 0.037 4.520 4.480 0.005 0.000 0.261 146 M C 2.021 178.306 176.300 -0.025 0.000 1.075 146 M CA 1.998 57.278 55.300 -0.032 0.000 1.133 146 M CB -0.876 31.552 32.600 -0.286 0.000 1.330 146 M HN 0.419 nan 8.290 nan 0.000 0.414 147 F N 1.134 121.030 119.950 -0.089 0.000 2.184 147 F HA -0.318 4.212 4.527 0.005 0.000 0.301 147 F C 2.346 178.184 175.800 0.065 0.000 1.076 147 F CA 2.471 60.525 58.000 0.090 0.000 1.295 147 F CB -0.822 38.244 39.000 0.110 0.000 1.026 147 F HN 0.446 nan 8.300 nan 0.000 0.494 148 Q N 0.842 120.574 119.800 -0.114 0.000 2.045 148 Q HA -0.288 4.056 4.340 0.005 0.000 0.206 148 Q C 2.412 178.305 176.000 -0.177 0.000 0.991 148 Q CA 2.417 58.091 55.803 -0.215 0.000 0.851 148 Q CB -0.310 28.366 28.738 -0.103 0.000 0.911 148 Q HN 0.501 nan 8.270 nan 0.000 0.418 149 R N -0.469 119.995 120.500 -0.060 0.000 2.134 149 R HA -0.210 4.133 4.340 0.005 0.000 0.248 149 R C 2.373 178.665 176.300 -0.014 0.000 1.143 149 R CA 2.018 58.112 56.100 -0.010 0.000 0.957 149 R CB -0.717 29.627 30.300 0.073 0.000 0.867 149 R HN 0.221 nan 8.270 nan 0.000 0.441 150 V N 1.424 121.347 119.914 0.015 0.000 2.343 150 V HA -0.212 3.911 4.120 0.005 0.000 0.247 150 V C 2.361 178.405 176.094 -0.084 0.000 1.051 150 V CA 1.683 64.005 62.300 0.036 0.000 1.036 150 V CB -0.527 31.389 31.823 0.154 0.000 0.654 150 V HN 0.272 nan 8.190 nan 0.000 0.451 151 L N -0.523 120.570 121.223 -0.217 0.000 2.093 151 L HA -0.110 4.233 4.340 0.005 0.000 0.208 151 L C 2.502 179.285 176.870 -0.145 0.000 1.085 151 L CA 0.945 55.645 54.840 -0.233 0.000 0.755 151 L CB -0.606 41.219 42.059 -0.390 0.000 0.904 151 L HN 0.185 nan 8.230 nan 0.000 0.435 152 V N -0.912 118.928 119.914 -0.124 0.000 2.358 152 V HA -0.247 3.876 4.120 0.005 0.000 0.246 152 V C 2.600 178.656 176.094 -0.063 0.000 1.047 152 V CA 1.839 64.088 62.300 -0.085 0.000 1.035 152 V CB -0.035 31.745 31.823 -0.072 0.000 0.658 152 V HN 0.362 nan 8.190 nan 0.000 0.452 153 S N 0.246 115.912 115.700 -0.056 0.000 2.359 153 S HA -0.216 4.257 4.470 0.005 0.000 0.222 153 S C 1.866 176.440 174.600 -0.044 0.000 1.038 153 S CA 1.986 60.158 58.200 -0.046 0.000 1.051 153 S CB -0.428 62.748 63.200 -0.039 0.000 0.944 153 S HN 0.459 nan 8.310 nan 0.000 0.433 154 L N 1.340 122.535 121.223 -0.047 0.000 2.027 154 L HA -0.098 4.245 4.340 0.005 0.000 0.206 154 L C 2.781 179.626 176.870 -0.042 0.000 1.074 154 L CA 1.477 56.293 54.840 -0.041 0.000 0.745 154 L CB -0.768 41.265 42.059 -0.043 0.000 0.898 154 L HN 0.411 nan 8.230 nan 0.000 0.433 155 S N 0.312 115.977 115.700 -0.058 0.000 2.382 155 S HA -0.212 4.261 4.470 0.005 0.000 0.228 155 S C 2.186 176.764 174.600 -0.037 0.000 1.027 155 S CA 1.085 59.252 58.200 -0.056 0.000 0.991 155 S CB -0.289 62.863 63.200 -0.081 0.000 0.823 155 S HN 0.360 nan 8.310 nan 0.000 0.469 156 A N 1.170 123.969 122.820 -0.035 0.000 1.865 156 A HA 0.297 4.620 4.320 0.005 0.000 0.217 156 A C 2.108 179.680 177.584 -0.019 0.000 1.191 156 A CA 1.708 53.731 52.037 -0.024 0.000 0.623 156 A CB -1.689 17.295 19.000 -0.027 0.000 0.826 156 A HN 1.791 nan 8.150 nan 0.000 0.444 157 G N -2.597 106.189 108.800 -0.022 0.000 2.140 157 G HA2 0.024 3.988 3.960 0.005 0.000 0.211 157 G HA3 0.024 3.988 3.960 0.005 0.000 0.211 157 G C 0.755 175.643 174.900 -0.020 0.000 1.013 157 G CA 0.368 45.457 45.100 -0.018 0.000 0.705 157 G HN 1.470 nan 8.290 nan 0.000 0.508 158 G N -0.201 108.583 108.800 -0.026 0.000 3.452 158 G HA2 0.391 4.354 3.960 0.005 0.000 0.258 158 G HA3 0.391 4.354 3.960 0.005 0.000 0.258 158 G C 0.593 175.473 174.900 -0.034 0.000 1.305 158 G CA -0.137 44.946 45.100 -0.029 0.000 1.514 158 G HN 0.396 nan 8.290 nan 0.000 0.593 159 R N 0.991 121.473 120.500 -0.031 0.000 2.346 159 R HA 0.179 4.522 4.340 0.005 0.000 0.311 159 R C -0.916 175.363 176.300 -0.034 0.000 0.983 159 R CA -0.689 55.390 56.100 -0.035 0.000 0.880 159 R CB 1.037 31.320 30.300 -0.029 0.000 1.100 159 R HN 0.213 nan 8.270 nan 0.000 0.453 160 D N 2.225 122.598 120.400 -0.045 0.000 2.583 160 D HA -0.096 4.547 4.640 0.005 0.000 0.232 160 D C 0.572 176.857 176.300 -0.025 0.000 1.128 160 D CA 0.788 54.764 54.000 -0.040 0.000 0.859 160 D CB 0.919 41.681 40.800 -0.064 0.000 1.169 160 D HN 0.441 nan 8.370 nan 0.000 0.481 161 E N 1.073 121.263 120.200 -0.017 0.000 2.330 161 E HA -0.002 4.352 4.350 0.005 0.000 0.200 161 E C 0.360 176.959 176.600 -0.002 0.000 0.922 161 E CA 0.017 56.411 56.400 -0.010 0.000 0.935 161 E CB -0.231 29.462 29.700 -0.012 0.000 0.917 161 E HN 0.493 nan 8.360 nan 0.000 0.491 162 S N 2.524 118.223 115.700 -0.003 0.000 2.506 162 S HA 0.031 4.504 4.470 0.005 0.000 0.291 162 S C 0.203 174.838 174.600 0.058 0.000 1.230 162 S CA -0.488 57.715 58.200 0.005 0.000 1.107 162 S CB -0.086 63.096 63.200 -0.030 0.000 0.942 162 S HN 0.030 nan 8.310 nan 0.000 0.502 163 N N 3.012 121.749 118.700 0.062 0.000 2.399 163 N HA 0.118 4.862 4.740 0.005 0.000 0.284 163 N C -1.352 174.280 175.510 0.203 0.000 1.283 163 N CA 0.348 53.458 53.050 0.099 0.000 0.972 163 N CB -0.379 38.149 38.487 0.069 0.000 1.328 163 N HN 0.698 nan 8.380 nan 0.000 0.486 164 Y N 3.334 123.665 120.300 0.052 0.000 2.436 164 Y HA 0.348 4.901 4.550 0.005 0.000 0.327 164 Y C -1.643 174.321 175.900 0.107 0.000 1.138 164 Y CA -1.122 57.015 58.100 0.063 0.000 1.042 164 Y CB 0.991 39.477 38.460 0.042 0.000 1.302 164 Y HN 0.265 nan 8.280 nan 0.000 0.439 165 L N 5.810 126.956 121.223 -0.128 0.000 2.265 165 L HA 0.328 4.671 4.340 0.005 0.000 0.289 165 L C -0.644 176.032 176.870 -0.322 0.000 1.033 165 L CA -0.162 54.591 54.840 -0.145 0.000 0.814 165 L CB 1.078 43.072 42.059 -0.109 0.000 1.203 165 L HN 0.769 nan 8.230 nan 0.000 0.423 166 D N 3.042 123.379 120.400 -0.106 0.000 2.563 166 D HA 0.079 4.722 4.640 0.005 0.000 0.222 166 D C 0.931 177.156 176.300 -0.125 0.000 1.145 166 D CA -0.159 53.791 54.000 -0.085 0.000 1.001 166 D CB 0.578 41.457 40.800 0.131 0.000 1.049 166 D HN 0.500 nan 8.370 nan 0.000 0.515 167 D N 1.397 121.681 120.400 -0.192 0.000 2.220 167 D HA -0.234 4.409 4.640 0.005 0.000 0.198 167 D C 1.723 177.947 176.300 -0.126 0.000 1.001 167 D CA 1.723 55.608 54.000 -0.192 0.000 0.875 167 D CB 0.345 41.035 40.800 -0.183 0.000 0.921 167 D HN 0.489 nan 8.370 nan 0.000 0.454 168 A N 0.057 122.830 122.820 -0.077 0.000 1.835 168 A HA -0.008 4.315 4.320 0.005 0.000 0.213 168 A C 2.017 179.593 177.584 -0.014 0.000 1.210 168 A CA 0.760 52.772 52.037 -0.041 0.000 0.605 168 A CB -0.970 18.016 19.000 -0.024 0.000 0.860 168 A HN 0.249 nan 8.150 nan 0.000 0.447 169 L N -0.321 120.919 121.223 0.027 0.000 2.127 169 L HA -0.180 4.164 4.340 0.005 0.000 0.211 169 L C 2.367 179.294 176.870 0.095 0.000 1.089 169 L CA 2.447 57.335 54.840 0.080 0.000 0.757 169 L CB -0.408 41.730 42.059 0.130 0.000 0.899 169 L HN 0.562 nan 8.230 nan 0.000 0.434 170 M N -0.598 118.992 119.600 -0.015 0.000 2.132 170 M HA -0.226 4.257 4.480 0.005 0.000 0.263 170 M C 2.429 178.665 176.300 -0.106 0.000 1.065 170 M CA 1.845 56.981 55.300 -0.274 0.000 1.122 170 M CB -0.694 31.512 32.600 -0.658 0.000 1.365 170 M HN 0.354 nan 8.290 nan 0.000 0.411 171 R N -0.261 120.193 120.500 -0.076 0.000 2.115 171 R HA -0.182 4.161 4.340 0.005 0.000 0.230 171 R C 2.327 178.632 176.300 0.008 0.000 1.111 171 R CA 1.747 57.828 56.100 -0.033 0.000 0.976 171 R CB -0.155 30.115 30.300 -0.050 0.000 0.870 171 R HN 0.481 nan 8.270 nan 0.000 0.445 172 Q N 0.876 120.684 119.800 0.014 0.000 2.046 172 Q HA -0.154 4.189 4.340 0.005 0.000 0.200 172 Q C 1.278 177.314 176.000 0.060 0.000 0.975 172 Q CA 2.009 57.833 55.803 0.035 0.000 0.836 172 Q CB -0.233 28.524 28.738 0.033 0.000 0.896 172 Q HN 0.230 nan 8.270 nan 0.000 0.428 173 D N -0.219 120.225 120.400 0.073 0.000 2.104 173 D HA -0.145 4.498 4.640 0.005 0.000 0.194 173 D C 1.632 178.008 176.300 0.126 0.000 0.994 173 D CA 1.680 55.739 54.000 0.098 0.000 0.830 173 D CB -0.380 40.505 40.800 0.142 0.000 0.959 173 D HN 0.409 nan 8.370 nan 0.000 0.452 174 A N 0.647 123.557 122.820 0.150 0.000 1.933 174 A HA -0.246 4.077 4.320 0.005 0.000 0.218 174 A C 2.113 179.844 177.584 0.245 0.000 1.175 174 A CA 2.052 54.240 52.037 0.252 0.000 0.628 174 A CB -0.646 18.489 19.000 0.224 0.000 0.814 174 A HN 0.190 nan 8.150 nan 0.000 0.444 175 Q N 0.833 120.720 119.800 0.145 0.000 2.002 175 Q HA -0.225 4.118 4.340 0.005 0.000 0.204 175 Q C 1.350 177.466 176.000 0.193 0.000 0.988 175 Q CA 2.543 58.425 55.803 0.131 0.000 0.843 175 Q CB -0.603 28.178 28.738 0.072 0.000 0.908 175 Q HN 0.616 nan 8.270 nan 0.000 0.420 176 D N -0.013 120.469 120.400 0.137 0.000 2.123 176 D HA -0.165 4.478 4.640 0.005 0.000 0.196 176 D C 1.932 178.294 176.300 0.103 0.000 0.992 176 D CA 1.259 55.321 54.000 0.103 0.000 0.833 176 D CB -0.337 40.492 40.800 0.048 0.000 0.954 176 D HN 0.306 nan 8.370 nan 0.000 0.455 177 L N -0.179 121.121 121.223 0.128 0.000 2.450 177 L HA -0.169 4.174 4.340 0.005 0.000 0.224 177 L C 2.190 179.260 176.870 0.332 0.000 1.149 177 L CA 0.739 55.621 54.840 0.070 0.000 0.816 177 L CB -0.393 41.725 42.059 0.098 0.000 0.932 177 L HN 0.095 nan 8.230 nan 0.000 0.449 178 Y N 0.206 120.683 120.300 0.295 0.000 2.269 178 Y HA -0.120 4.433 4.550 0.005 0.000 0.294 178 Y C 2.355 178.354 175.900 0.166 0.000 1.120 178 Y CA 1.090 59.357 58.100 0.277 0.000 1.159 178 Y CB 0.152 38.699 38.460 0.144 0.000 1.024 178 Y HN 0.050 nan 8.280 nan 0.000 0.532 179 E N 1.315 121.573 120.200 0.096 0.000 2.021 179 E HA -0.159 4.194 4.350 0.005 0.000 0.200 179 E C 1.411 177.965 176.600 -0.076 0.000 1.015 179 E CA 1.806 58.200 56.400 -0.010 0.000 0.824 179 E CB -0.564 29.182 29.700 0.076 0.000 0.762 179 E HN 0.435 nan 8.360 nan 0.000 0.454 180 A N -0.477 122.315 122.820 -0.047 0.000 2.929 180 A HA 0.455 4.778 4.320 0.005 0.000 0.279 180 A C 1.153 178.618 177.584 -0.199 0.000 1.418 180 A CA 0.584 52.568 52.037 -0.088 0.000 1.035 180 A CB -0.533 18.427 19.000 -0.066 0.000 1.047 180 A HN 0.291 nan 8.150 nan 0.000 0.609 181 G N -1.149 107.661 108.800 0.017 0.000 2.884 181 G HA2 0.105 4.069 3.960 0.005 0.000 0.198 181 G HA3 0.105 4.069 3.960 0.005 0.000 0.198 181 G C 0.977 175.988 174.900 0.185 0.000 1.083 181 G CA 0.094 45.406 45.100 0.353 0.000 0.740 181 G HN 0.319 nan 8.290 nan 0.000 0.690 182 E N 0.964 121.090 120.200 -0.124 0.000 2.358 182 E HA 0.036 4.389 4.350 0.005 0.000 0.195 182 E C 0.687 177.272 176.600 -0.025 0.000 1.010 182 E CA 0.607 56.926 56.400 -0.135 0.000 0.856 182 E CB 0.173 29.685 29.700 -0.313 0.000 0.795 182 E HN 0.176 nan 8.360 nan 0.000 0.504 183 K N 1.183 121.590 120.400 0.013 0.000 3.129 183 K HA 0.130 4.453 4.320 0.005 0.000 0.224 183 K C 0.451 177.094 176.600 0.071 0.000 1.249 183 K CA -0.343 55.960 56.287 0.026 0.000 1.177 183 K CB 0.567 33.071 32.500 0.007 0.000 1.393 183 K HN -0.050 nan 8.250 nan 0.000 0.459 184 K N 0.034 120.499 120.400 0.109 0.000 3.445 184 K HA -0.221 4.102 4.320 0.005 0.000 0.316 184 K C -0.712 176.053 176.600 0.275 0.000 1.278 184 K CA 1.307 57.671 56.287 0.128 0.000 0.976 184 K CB -0.658 31.876 32.500 0.057 0.000 1.238 184 K HN 0.516 nan 8.250 nan 0.000 0.430 185 W N -2.636 118.620 121.300 -0.074 0.000 3.160 185 W HA -0.202 4.461 4.660 0.006 0.000 0.299 185 W C 1.017 177.218 176.519 -0.530 0.000 1.141 185 W CA 1.234 58.492 57.345 -0.146 0.000 0.612 185 W CB -2.102 27.317 29.460 -0.068 0.000 2.186 185 W HN 0.404 nan 8.180 nan 0.000 1.364 186 G N -1.137 107.542 108.800 -0.202 0.000 3.519 186 G HA2 0.391 4.354 3.960 0.005 0.000 0.269 186 G HA3 0.391 4.354 3.960 0.005 0.000 0.269 186 G C 0.112 174.892 174.900 -0.200 0.000 1.028 186 G CA 0.635 45.516 45.100 -0.366 0.000 0.809 186 G HN 0.096 nan 8.290 nan 0.000 0.521 187 T N 0.426 114.926 114.554 -0.090 0.000 2.887 187 T HA 0.436 4.789 4.350 0.005 0.000 0.288 187 T C -0.825 174.001 174.700 0.210 0.000 1.021 187 T CA 0.047 62.179 62.100 0.054 0.000 1.000 187 T CB 1.550 70.437 68.868 0.032 0.000 1.034 187 T HN 0.196 nan 8.240 nan 0.000 0.467 188 D N 2.617 123.129 120.400 0.186 0.000 3.278 188 D HA -0.138 4.505 4.640 0.005 0.000 0.233 188 D C -0.478 175.978 176.300 0.260 0.000 1.149 188 D CA 0.466 54.566 54.000 0.166 0.000 0.957 188 D CB -0.323 40.536 40.800 0.099 0.000 0.913 188 D HN 0.557 nan 8.370 nan 0.000 0.409 189 E N 1.263 121.597 120.200 0.223 0.000 2.323 189 E HA 0.282 4.635 4.350 0.005 0.000 0.313 189 E C 1.487 177.953 176.600 -0.223 0.000 1.236 189 E CA 0.362 56.805 56.400 0.071 0.000 1.333 189 E CB 0.114 29.927 29.700 0.189 0.000 1.138 189 E HN 0.412 nan 8.360 nan 0.000 0.492 190 V N -3.097 116.610 119.914 -0.345 0.000 3.071 190 V HA 0.191 4.314 4.120 0.005 0.000 0.244 190 V C 1.323 177.213 176.094 -0.340 0.000 1.644 190 V CA -0.218 61.918 62.300 -0.273 0.000 1.090 190 V CB 0.087 31.837 31.823 -0.120 0.000 0.981 190 V HN 0.060 nan 8.190 nan 0.000 0.422 191 K N 1.718 121.917 120.400 -0.336 0.000 2.035 191 K HA 0.312 4.635 4.320 0.005 0.000 0.213 191 K C 1.816 178.223 176.600 -0.322 0.000 1.027 191 K CA 1.841 57.983 56.287 -0.242 0.000 0.950 191 K CB -0.858 31.569 32.500 -0.122 0.000 0.790 191 K HN 0.517 nan 8.250 nan 0.000 0.448 192 F N 0.704 120.487 119.950 -0.278 0.000 2.127 192 F HA -0.292 4.238 4.527 0.005 0.000 0.299 192 F C 1.659 177.463 175.800 0.006 0.000 1.068 192 F CA 1.059 58.901 58.000 -0.264 0.000 1.263 192 F CB -0.924 38.060 39.000 -0.026 0.000 1.016 192 F HN -0.023 nan 8.300 nan 0.000 0.491 193 L N 0.609 121.572 121.223 -0.433 0.000 2.034 193 L HA -0.065 4.279 4.340 0.005 0.000 0.203 193 L C 2.495 179.270 176.870 -0.158 0.000 1.074 193 L CA 2.350 57.053 54.840 -0.228 0.000 0.748 193 L CB -1.597 40.214 42.059 -0.415 0.000 0.905 193 L HN 0.343 nan 8.230 nan 0.000 0.439 194 T N -0.765 113.656 114.554 -0.222 0.000 2.732 194 T HA -0.100 4.253 4.350 0.005 0.000 0.261 194 T C 2.089 176.736 174.700 -0.088 0.000 1.040 194 T CA 1.213 63.229 62.100 -0.140 0.000 1.145 194 T CB -0.492 68.282 68.868 -0.157 0.000 0.866 194 T HN 0.059 nan 8.240 nan 0.000 0.427 195 V N 1.479 121.341 119.914 -0.086 0.000 2.317 195 V HA -0.144 3.979 4.120 0.005 0.000 0.251 195 V C 2.433 178.543 176.094 0.026 0.000 1.065 195 V CA 1.448 63.735 62.300 -0.021 0.000 1.049 195 V CB -0.580 31.222 31.823 -0.035 0.000 0.651 195 V HN 0.289 nan 8.190 nan 0.000 0.450 196 L N -0.965 120.284 121.223 0.043 0.000 2.202 196 L HA 0.090 4.433 4.340 0.005 0.000 0.205 196 L C 1.614 178.507 176.870 0.037 0.000 1.083 196 L CA 1.498 56.395 54.840 0.094 0.000 0.790 196 L CB -0.477 41.683 42.059 0.169 0.000 0.942 196 L HN 0.412 nan 8.230 nan 0.000 0.452 197 C N -0.925 118.379 119.300 0.006 0.000 2.395 197 C HA 0.463 4.926 4.460 0.005 0.000 0.315 197 C C 1.528 176.496 174.990 -0.037 0.000 1.399 197 C CA -0.080 58.932 59.018 -0.010 0.000 1.788 197 C CB -1.286 26.450 27.740 -0.007 0.000 2.564 197 C HN 0.462 nan 8.230 nan 0.000 0.552 198 S N -0.541 115.130 115.700 -0.048 0.000 2.490 198 S HA 0.135 4.609 4.470 0.005 0.000 0.280 198 S C 0.183 174.729 174.600 -0.091 0.000 1.048 198 S CA -0.294 57.864 58.200 -0.070 0.000 1.263 198 S CB 0.366 63.514 63.200 -0.086 0.000 1.053 198 S HN 0.516 nan 8.310 nan 0.000 0.538 199 R N 3.260 123.698 120.500 -0.104 0.000 2.589 199 R HA 0.438 4.781 4.340 0.005 0.000 0.293 199 R C -0.689 175.567 176.300 -0.072 0.000 0.963 199 R CA -0.567 55.440 56.100 -0.154 0.000 0.905 199 R CB 0.457 30.590 30.300 -0.279 0.000 1.144 199 R HN 0.494 nan 8.270 nan 0.000 0.459 200 N N 0.737 119.408 118.700 -0.048 0.000 2.407 200 N HA -0.087 4.657 4.740 0.005 0.000 0.250 200 N C 0.985 176.493 175.510 -0.003 0.000 1.236 200 N CA -0.288 52.758 53.050 -0.007 0.000 0.879 200 N CB 1.015 39.518 38.487 0.027 0.000 1.088 200 N HN 0.560 nan 8.380 nan 0.000 0.450 201 R N 1.382 121.866 120.500 -0.026 0.000 2.153 201 R HA -0.339 4.005 4.340 0.005 0.000 0.252 201 R C 1.160 177.421 176.300 -0.065 0.000 1.158 201 R CA 1.860 57.922 56.100 -0.063 0.000 0.975 201 R CB -0.432 29.846 30.300 -0.037 0.000 0.871 201 R HN 0.802 nan 8.270 nan 0.000 0.450 202 N N 0.213 118.912 118.700 -0.001 0.000 2.080 202 N HA -0.209 4.534 4.740 0.005 0.000 0.189 202 N C 1.701 177.251 175.510 0.067 0.000 1.036 202 N CA 2.009 55.073 53.050 0.024 0.000 0.846 202 N CB -0.496 38.045 38.487 0.090 0.000 1.015 202 N HN 0.460 nan 8.380 nan 0.000 0.423 203 H N -0.030 119.038 119.070 -0.004 0.000 2.421 203 H HA 0.053 4.612 4.556 0.005 0.000 0.298 203 H C 2.186 177.467 175.328 -0.079 0.000 1.087 203 H CA 1.086 57.129 56.048 -0.008 0.000 1.330 203 H CB -0.064 29.691 29.762 -0.011 0.000 1.388 203 H HN 0.140 nan 8.280 nan 0.000 0.526 204 L N 0.129 121.334 121.223 -0.030 0.000 1.961 204 L HA -0.178 4.165 4.340 0.005 0.000 0.209 204 L C 2.182 178.669 176.870 -0.638 0.000 1.075 204 L CA 1.642 56.283 54.840 -0.331 0.000 0.749 204 L CB -0.548 41.281 42.059 -0.383 0.000 0.890 204 L HN 0.424 nan 8.230 nan 0.000 0.433 205 L N -1.188 119.717 121.223 -0.530 0.000 2.127 205 L HA -0.276 4.068 4.340 0.005 0.000 0.211 205 L C 2.642 179.472 176.870 -0.066 0.000 1.089 205 L CA 0.850 55.482 54.840 -0.346 0.000 0.757 205 L CB -0.951 41.005 42.059 -0.172 0.000 0.899 205 L HN 0.437 nan 8.230 nan 0.000 0.434 206 H N -0.192 118.812 119.070 -0.109 0.000 2.357 206 H HA -0.075 4.485 4.556 0.006 0.000 0.301 206 H C 2.334 177.642 175.328 -0.033 0.000 1.082 206 H CA 1.426 57.436 56.048 -0.064 0.000 1.342 206 H CB 0.047 29.739 29.762 -0.117 0.000 1.389 206 H HN 0.078 nan 8.280 nan 0.000 0.511 207 V N 0.836 120.782 119.914 0.054 0.000 2.490 207 V HA -0.213 3.911 4.120 0.005 0.000 0.250 207 V C 2.123 178.437 176.094 0.367 0.000 1.061 207 V CA 1.102 63.482 62.300 0.133 0.000 1.064 207 V CB -0.726 31.165 31.823 0.112 0.000 0.670 207 V HN 0.238 nan 8.190 nan 0.000 0.461 208 F N 0.575 120.590 119.950 0.108 0.000 2.546 208 F HA -0.056 4.475 4.527 0.006 0.000 0.298 208 F C 2.045 177.917 175.800 0.120 0.000 1.120 208 F CA 0.548 58.617 58.000 0.116 0.000 1.456 208 F CB -0.864 38.178 39.000 0.070 0.000 1.088 208 F HN 0.306 nan 8.300 nan 0.000 0.572 209 D N -0.402 120.171 120.400 0.287 0.000 2.162 209 D HA -0.104 4.540 4.640 0.005 0.000 0.205 209 D C 2.090 178.488 176.300 0.163 0.000 0.964 209 D CA 0.851 54.970 54.000 0.199 0.000 0.847 209 D CB -0.149 40.778 40.800 0.211 0.000 0.988 209 D HN 0.182 nan 8.370 nan 0.000 0.480 210 E N -0.548 119.751 120.200 0.165 0.000 2.435 210 E HA -0.099 4.254 4.350 0.005 0.000 0.195 210 E C 1.519 178.213 176.600 0.155 0.000 1.029 210 E CA 0.312 56.780 56.400 0.112 0.000 0.865 210 E CB -0.215 29.526 29.700 0.068 0.000 0.833 210 E HN 0.319 nan 8.360 nan 0.000 0.510 211 Y N 0.210 120.584 120.300 0.123 0.000 2.314 211 Y HA 0.078 4.631 4.550 0.005 0.000 0.294 211 Y C 1.764 177.707 175.900 0.071 0.000 1.119 211 Y CA 1.133 59.300 58.100 0.112 0.000 1.179 211 Y CB 0.188 38.733 38.460 0.143 0.000 1.025 211 Y HN -0.090 nan 8.280 nan 0.000 0.541 212 K N 1.045 121.569 120.400 0.206 0.000 2.442 212 K HA -0.128 4.196 4.320 0.005 0.000 0.198 212 K C 1.873 178.479 176.600 0.011 0.000 1.042 212 K CA 1.089 57.437 56.287 0.101 0.000 0.958 212 K CB -0.179 32.386 32.500 0.108 0.000 0.766 212 K HN 0.453 nan 8.250 nan 0.000 0.474 213 R N -0.845 119.650 120.500 -0.009 0.000 2.049 213 R HA 0.256 4.600 4.340 0.005 0.000 0.202 213 R C 2.033 178.274 176.300 -0.099 0.000 1.306 213 R CA 0.301 56.378 56.100 -0.038 0.000 1.107 213 R CB -0.473 29.820 30.300 -0.011 0.000 0.996 213 R HN 0.093 nan 8.270 nan 0.000 0.469 214 I N 1.335 121.836 120.570 -0.115 0.000 2.300 214 I HA -0.266 3.907 4.170 0.005 0.000 0.252 214 I C 1.744 177.699 176.117 -0.270 0.000 1.119 214 I CA 1.896 63.096 61.300 -0.168 0.000 1.384 214 I CB -0.139 37.781 38.000 -0.134 0.000 1.062 214 I HN 0.508 nan 8.210 nan 0.000 0.426 215 A N -1.452 121.138 122.820 -0.384 0.000 2.288 215 A HA 0.059 4.383 4.320 0.005 0.000 0.216 215 A C 1.409 178.854 177.584 -0.233 0.000 1.199 215 A CA 0.107 51.887 52.037 -0.428 0.000 0.891 215 A CB 0.253 18.682 19.000 -0.953 0.000 0.923 215 A HN 0.500 nan 8.150 nan 0.000 0.500 216 Q N -1.490 118.216 119.800 -0.158 0.000 2.177 216 Q HA -0.223 4.120 4.340 0.005 0.000 0.174 216 Q C -0.356 175.624 176.000 -0.034 0.000 0.609 216 Q CA 1.768 57.526 55.803 -0.075 0.000 1.453 216 Q CB -1.139 27.562 28.738 -0.063 0.000 1.591 216 Q HN 0.620 nan 8.270 nan 0.000 0.818 217 K N 1.852 122.235 120.400 -0.029 0.000 2.339 217 K HA 0.231 4.554 4.320 0.005 0.000 0.264 217 K C -0.740 175.962 176.600 0.171 0.000 0.986 217 K CA -0.552 55.770 56.287 0.059 0.000 0.866 217 K CB 1.383 33.938 32.500 0.092 0.000 1.103 217 K HN 0.018 nan 8.250 nan 0.000 0.441 218 D N 2.602 123.081 120.400 0.132 0.000 2.449 218 D HA -0.092 4.551 4.640 0.005 0.000 0.236 218 D C 1.400 177.795 176.300 0.158 0.000 1.149 218 D CA -0.095 53.998 54.000 0.156 0.000 0.878 218 D CB 0.722 41.541 40.800 0.031 0.000 1.198 218 D HN 0.350 nan 8.370 nan 0.000 0.446 219 I N 2.448 123.047 120.570 0.048 0.000 2.381 219 I HA -0.248 3.925 4.170 0.005 0.000 0.255 219 I C 1.777 177.677 176.117 -0.362 0.000 1.140 219 I CA 1.444 62.500 61.300 -0.407 0.000 1.404 219 I CB -0.575 37.027 38.000 -0.664 0.000 1.075 219 I HN 0.618 nan 8.210 nan 0.000 0.433 220 E N -0.385 119.659 120.200 -0.259 0.000 2.006 220 E HA -0.236 4.118 4.350 0.005 0.000 0.192 220 E C 2.135 178.618 176.600 -0.195 0.000 0.993 220 E CA 1.043 57.307 56.400 -0.228 0.000 0.808 220 E CB 0.024 29.632 29.700 -0.154 0.000 0.764 220 E HN 0.369 nan 8.360 nan 0.000 0.449 221 Q N 0.405 120.132 119.800 -0.121 0.000 1.985 221 Q HA -0.173 4.170 4.340 0.005 0.000 0.207 221 Q C 2.397 178.326 176.000 -0.119 0.000 0.996 221 Q CA 1.845 57.594 55.803 -0.090 0.000 0.851 221 Q CB -0.815 27.902 28.738 -0.034 0.000 0.921 221 Q HN 0.167 nan 8.270 nan 0.000 0.418 222 S N 1.024 116.672 115.700 -0.086 0.000 2.374 222 S HA -0.152 4.322 4.470 0.005 0.000 0.227 222 S C 2.056 176.433 174.600 -0.372 0.000 1.037 222 S CA 1.191 59.323 58.200 -0.114 0.000 1.024 222 S CB -0.388 62.855 63.200 0.070 0.000 0.861 222 S HN 0.315 nan 8.310 nan 0.000 0.456 223 I N 1.301 121.553 120.570 -0.530 0.000 2.335 223 I HA -0.213 3.960 4.170 0.005 0.000 0.251 223 I C 2.279 178.098 176.117 -0.496 0.000 1.129 223 I CA 1.255 62.094 61.300 -0.769 0.000 1.402 223 I CB -0.224 37.380 38.000 -0.660 0.000 1.069 223 I HN 0.292 nan 8.210 nan 0.000 0.424 224 K N 0.163 120.374 120.400 -0.315 0.000 2.243 224 K HA -0.017 4.306 4.320 0.005 0.000 0.201 224 K C 1.653 178.146 176.600 -0.178 0.000 1.051 224 K CA 1.373 57.531 56.287 -0.216 0.000 0.970 224 K CB 0.043 32.453 32.500 -0.149 0.000 0.755 224 K HN 0.323 nan 8.250 nan 0.000 0.465 225 S N -0.090 115.505 115.700 -0.175 0.000 2.575 225 S HA 0.194 4.667 4.470 0.005 0.000 0.237 225 S C 0.858 175.390 174.600 -0.113 0.000 0.975 225 S CA -0.387 57.744 58.200 -0.115 0.000 0.960 225 S CB 0.261 63.419 63.200 -0.070 0.000 0.822 225 S HN 0.211 nan 8.310 nan 0.000 0.472 226 E N 0.574 120.662 120.200 -0.186 0.000 2.441 226 E HA 0.149 4.502 4.350 0.005 0.000 0.207 226 E C -0.232 176.280 176.600 -0.146 0.000 0.803 226 E CA 0.252 56.554 56.400 -0.164 0.000 1.240 226 E CB 0.618 30.165 29.700 -0.256 0.000 1.233 226 E HN 0.296 nan 8.360 nan 0.000 0.590 227 T N 0.581 114.991 114.554 -0.239 0.000 2.945 227 T HA 0.596 4.949 4.350 0.005 0.000 0.286 227 T C -0.348 174.285 174.700 -0.112 0.000 1.025 227 T CA -0.525 61.469 62.100 -0.177 0.000 1.039 227 T CB 1.873 70.474 68.868 -0.445 0.000 1.068 227 T HN -0.126 nan 8.240 nan 0.000 0.497 228 S N -0.535 115.154 115.700 -0.018 0.000 2.625 228 S HA 0.853 5.327 4.470 0.005 0.000 0.271 228 S C 0.283 174.897 174.600 0.024 0.000 1.161 228 S CA -0.139 58.049 58.200 -0.020 0.000 0.820 228 S CB 1.617 64.810 63.200 -0.012 0.000 1.137 228 S HN 1.373 nan 8.310 nan 0.000 0.470 229 G N 1.519 110.314 108.800 -0.008 0.000 2.553 229 G HA2 -0.230 3.733 3.960 0.005 0.000 0.242 229 G HA3 -0.230 3.733 3.960 0.005 0.000 0.242 229 G C 0.754 175.621 174.900 -0.055 0.000 1.277 229 G CA 0.242 45.330 45.100 -0.019 0.000 0.910 229 G HN 0.882 nan 8.290 nan 0.000 0.576 230 S N -0.376 115.228 115.700 -0.160 0.000 2.395 230 S HA 0.084 4.557 4.470 0.005 0.000 0.225 230 S C 1.919 176.499 174.600 -0.032 0.000 1.027 230 S CA 1.771 59.743 58.200 -0.380 0.000 0.965 230 S CB -0.293 62.215 63.200 -1.153 0.000 0.812 230 S HN 0.835 nan 8.310 nan 0.000 0.482 231 F N 3.088 123.067 119.950 0.048 0.000 2.045 231 F HA -0.237 4.293 4.527 0.006 0.000 0.297 231 F C 2.358 178.280 175.800 0.204 0.000 1.114 231 F CA 2.063 60.262 58.000 0.332 0.000 1.207 231 F CB -0.901 38.227 39.000 0.213 0.000 0.964 231 F HN 0.237 nan 8.300 nan 0.000 0.486 232 E N 0.137 120.298 120.200 -0.064 0.000 2.049 232 E HA -0.307 4.046 4.350 0.005 0.000 0.198 232 E C 1.953 178.489 176.600 -0.106 0.000 1.007 232 E CA 2.152 58.415 56.400 -0.227 0.000 0.809 232 E CB -0.508 29.102 29.700 -0.151 0.000 0.749 232 E HN 0.550 nan 8.360 nan 0.000 0.450 233 D N -0.132 120.259 120.400 -0.015 0.000 2.126 233 D HA -0.217 4.426 4.640 0.005 0.000 0.190 233 D C 1.855 178.190 176.300 0.059 0.000 1.001 233 D CA 2.311 56.325 54.000 0.023 0.000 0.841 233 D CB -0.165 40.661 40.800 0.045 0.000 0.949 233 D HN 0.351 nan 8.370 nan 0.000 0.446 234 A N -0.288 122.625 122.820 0.156 0.000 1.897 234 A HA -0.074 4.249 4.320 0.005 0.000 0.215 234 A C 2.007 179.613 177.584 0.037 0.000 1.181 234 A CA 0.728 52.844 52.037 0.132 0.000 0.620 234 A CB -0.683 18.467 19.000 0.251 0.000 0.821 234 A HN 0.162 nan 8.150 nan 0.000 0.443 235 L N -0.897 120.329 121.223 0.006 0.000 1.989 235 L HA -0.145 4.199 4.340 0.005 0.000 0.211 235 L C 2.311 179.160 176.870 -0.036 0.000 1.071 235 L CA 1.677 56.506 54.840 -0.018 0.000 0.749 235 L CB -0.680 41.262 42.059 -0.195 0.000 0.890 235 L HN 0.381 nan 8.230 nan 0.000 0.431 236 L N -0.956 120.206 121.223 -0.102 0.000 2.201 236 L HA -0.032 4.311 4.340 0.005 0.000 0.212 236 L C 2.418 179.232 176.870 -0.094 0.000 1.105 236 L CA 1.701 56.476 54.840 -0.108 0.000 0.775 236 L CB -0.980 41.002 42.059 -0.128 0.000 0.913 236 L HN 0.261 nan 8.230 nan 0.000 0.440 237 A N -0.379 122.375 122.820 -0.110 0.000 1.898 237 A HA -0.165 4.159 4.320 0.005 0.000 0.216 237 A C 2.237 179.616 177.584 -0.341 0.000 1.181 237 A CA 1.876 53.742 52.037 -0.285 0.000 0.620 237 A CB -0.648 18.212 19.000 -0.233 0.000 0.819 237 A HN 0.436 nan 8.150 nan 0.000 0.442 238 I N -0.566 119.915 120.570 -0.149 0.000 2.179 238 I HA -0.206 3.967 4.170 0.005 0.000 0.242 238 I C 2.318 178.423 176.117 -0.020 0.000 1.088 238 I CA 1.082 62.336 61.300 -0.076 0.000 1.357 238 I CB -0.484 37.525 38.000 0.014 0.000 1.051 238 I HN 0.129 nan 8.210 nan 0.000 0.409 239 V N 1.284 121.221 119.914 0.039 0.000 2.380 239 V HA -0.280 3.843 4.120 0.005 0.000 0.251 239 V C 2.546 178.687 176.094 0.078 0.000 1.063 239 V CA 1.697 64.076 62.300 0.132 0.000 1.055 239 V CB -0.672 31.163 31.823 0.020 0.000 0.657 239 V HN 0.380 nan 8.190 nan 0.000 0.455 240 K N -0.692 119.693 120.400 -0.025 0.000 1.991 240 K HA -0.080 4.243 4.320 0.005 0.000 0.207 240 K C 2.244 178.842 176.600 -0.004 0.000 1.045 240 K CA 1.695 57.979 56.287 -0.005 0.000 0.937 240 K CB -1.316 31.176 32.500 -0.013 0.000 0.720 240 K HN 0.465 nan 8.250 nan 0.000 0.438 241 C N 1.510 120.715 119.300 -0.157 0.000 2.376 241 C HA -0.078 4.386 4.460 0.005 0.000 0.275 241 C C 2.611 177.628 174.990 0.045 0.000 1.200 241 C CA 0.795 59.791 59.018 -0.037 0.000 1.756 241 C CB -0.664 26.992 27.740 -0.141 0.000 2.050 241 C HN 0.445 nan 8.230 nan 0.000 0.460 242 M N -0.312 119.306 119.600 0.031 0.000 2.628 242 M HA 0.021 4.504 4.480 0.005 0.000 0.232 242 M C 2.009 178.352 176.300 0.072 0.000 1.128 242 M CA 0.837 56.163 55.300 0.044 0.000 1.040 242 M CB -0.448 32.168 32.600 0.026 0.000 1.608 242 M HN 0.482 nan 8.290 nan 0.000 0.507 243 R N -0.197 120.361 120.500 0.096 0.000 2.191 243 R HA 0.138 4.481 4.340 0.005 0.000 0.187 243 R C 0.257 176.606 176.300 0.082 0.000 1.078 243 R CA 0.377 56.537 56.100 0.101 0.000 1.139 243 R CB 0.567 30.945 30.300 0.132 0.000 1.120 243 R HN 0.155 nan 8.270 nan 0.000 0.536 244 N N 0.742 119.501 118.700 0.097 0.000 2.571 244 N HA 0.097 4.840 4.740 0.005 0.000 0.286 244 N C -0.388 175.230 175.510 0.180 0.000 1.138 244 N CA -0.096 53.022 53.050 0.113 0.000 0.859 244 N CB 1.750 40.291 38.487 0.091 0.000 1.414 244 N HN -0.170 nan 8.380 nan 0.000 0.529 245 K N 1.108 121.637 120.400 0.215 0.000 2.057 245 K HA -0.049 4.274 4.320 0.005 0.000 0.206 245 K C 1.383 178.315 176.600 0.553 0.000 1.050 245 K CA 2.014 58.525 56.287 0.373 0.000 0.935 245 K CB 0.087 32.783 32.500 0.326 0.000 0.715 245 K HN 0.623 nan 8.250 nan 0.000 0.439 246 S N -0.013 115.901 115.700 0.357 0.000 2.423 246 S HA -0.077 4.396 4.470 0.005 0.000 0.231 246 S C 2.080 176.851 174.600 0.284 0.000 1.014 246 S CA 0.817 59.212 58.200 0.324 0.000 0.965 246 S CB -0.214 63.085 63.200 0.164 0.000 0.785 246 S HN 0.352 nan 8.310 nan 0.000 0.495 247 A N 0.454 123.409 122.820 0.226 0.000 2.119 247 A HA 0.111 4.434 4.320 0.005 0.000 0.217 247 A C 1.881 179.575 177.584 0.183 0.000 1.153 247 A CA 0.962 53.097 52.037 0.164 0.000 0.692 247 A CB -0.706 18.357 19.000 0.104 0.000 0.799 247 A HN 0.653 nan 8.150 nan 0.000 0.458 248 Y N -1.337 119.011 120.300 0.079 0.000 2.347 248 Y HA 0.092 4.645 4.550 0.006 0.000 0.294 248 Y C 1.595 177.418 175.900 -0.129 0.000 1.117 248 Y CA 0.759 58.833 58.100 -0.043 0.000 1.184 248 Y CB -0.300 38.096 38.460 -0.107 0.000 1.047 248 Y HN 0.198 nan 8.280 nan 0.000 0.546 249 F N 0.457 120.321 119.950 -0.143 0.000 2.216 249 F HA -0.089 4.441 4.527 0.005 0.000 0.300 249 F C 2.542 178.299 175.800 -0.072 0.000 1.085 249 F CA 1.420 59.304 58.000 -0.192 0.000 1.326 249 F CB -0.717 38.274 39.000 -0.015 0.000 1.027 249 F HN 0.204 nan 8.300 nan 0.000 0.497 250 A N -0.662 122.269 122.820 0.186 0.000 1.898 250 A HA -0.143 4.180 4.320 0.005 0.000 0.214 250 A C 2.227 179.970 177.584 0.265 0.000 1.183 250 A CA 1.308 53.551 52.037 0.343 0.000 0.622 250 A CB -0.644 18.638 19.000 0.470 0.000 0.824 250 A HN 0.316 nan 8.150 nan 0.000 0.444 251 E N -0.160 120.116 120.200 0.126 0.000 2.077 251 E HA -0.214 4.140 4.350 0.005 0.000 0.193 251 E C 2.239 178.830 176.600 -0.015 0.000 0.989 251 E CA 0.839 57.309 56.400 0.116 0.000 0.800 251 E CB -0.111 29.641 29.700 0.087 0.000 0.746 251 E HN 0.366 nan 8.360 nan 0.000 0.452 252 R N 0.339 120.716 120.500 -0.204 0.000 2.097 252 R HA -0.173 4.170 4.340 0.005 0.000 0.236 252 R C 2.643 178.899 176.300 -0.075 0.000 1.135 252 R CA 1.020 56.983 56.100 -0.229 0.000 0.934 252 R CB -1.189 28.843 30.300 -0.447 0.000 0.846 252 R HN 0.277 nan 8.270 nan 0.000 0.431 253 L N -0.536 120.696 121.223 0.015 0.000 1.971 253 L HA -0.277 4.066 4.340 0.005 0.000 0.215 253 L C 2.560 179.467 176.870 0.062 0.000 1.072 253 L CA 1.859 56.746 54.840 0.077 0.000 0.758 253 L CB -0.925 41.229 42.059 0.159 0.000 0.889 253 L HN 0.104 nan 8.230 nan 0.000 0.433 254 Y N 1.298 121.523 120.300 -0.125 0.000 2.069 254 Y HA -0.335 4.217 4.550 0.003 0.000 0.278 254 Y C 2.382 178.088 175.900 -0.323 0.000 1.175 254 Y CA 1.900 59.643 58.100 -0.594 0.000 1.134 254 Y CB -0.211 37.410 38.460 -1.398 0.000 0.965 254 Y HN -0.040 nan 8.280 nan 0.000 0.498 255 K N 0.267 120.578 120.400 -0.147 0.000 2.643 255 K HA -0.026 4.297 4.320 0.005 0.000 0.193 255 K C 1.581 178.117 176.600 -0.107 0.000 1.027 255 K CA 0.834 57.043 56.287 -0.130 0.000 1.033 255 K CB -0.293 32.174 32.500 -0.054 0.000 0.827 255 K HN 0.540 nan 8.250 nan 0.000 0.500 256 S N -1.755 113.889 115.700 -0.093 0.000 2.979 256 S HA 0.084 4.557 4.470 0.005 0.000 0.243 256 S C 1.786 176.366 174.600 -0.033 0.000 1.036 256 S CA -0.323 57.850 58.200 -0.046 0.000 0.846 256 S CB -0.267 62.927 63.200 -0.010 0.000 0.806 256 S HN 0.120 nan 8.310 nan 0.000 0.568 257 M N 1.423 121.023 119.600 0.000 0.000 2.460 257 M HA 0.162 4.645 4.480 0.005 0.000 0.263 257 M C 0.784 177.136 176.300 0.086 0.000 1.071 257 M CA 0.734 56.093 55.300 0.098 0.000 1.096 257 M CB -0.184 32.609 32.600 0.320 0.000 1.408 257 M HN 0.258 nan 8.290 nan 0.000 0.463 258 K N 0.654 120.998 120.400 -0.094 0.000 2.180 258 K HA 0.422 4.745 4.320 0.005 0.000 0.251 258 K C 0.311 176.838 176.600 -0.121 0.000 1.014 258 K CA 0.833 56.995 56.287 -0.209 0.000 0.913 258 K CB 0.388 32.560 32.500 -0.545 0.000 1.008 258 K HN 0.252 nan 8.250 nan 0.000 0.490 259 G N 0.887 109.625 108.800 -0.104 0.000 2.760 259 G HA2 -0.218 3.746 3.960 0.005 0.000 0.246 259 G HA3 -0.218 3.746 3.960 0.005 0.000 0.246 259 G C -0.987 173.885 174.900 -0.046 0.000 1.359 259 G CA -0.418 44.641 45.100 -0.068 0.000 0.861 259 G HN 0.674 nan 8.290 nan 0.000 0.541 260 L N 1.819 123.021 121.223 -0.034 0.000 2.513 260 L HA 0.405 4.748 4.340 0.005 0.000 0.272 260 L C 1.744 178.602 176.870 -0.020 0.000 1.187 260 L CA 1.512 56.337 54.840 -0.025 0.000 0.895 260 L CB -0.395 41.653 42.059 -0.019 0.000 1.147 260 L HN 2.446 nan 8.230 nan 0.000 0.483 261 G N 3.767 112.557 108.800 -0.016 0.000 2.749 261 G HA2 -0.238 3.725 3.960 0.005 0.000 0.242 261 G HA3 -0.238 3.725 3.960 0.005 0.000 0.242 261 G C -0.292 174.607 174.900 -0.002 0.000 1.364 261 G CA -0.313 44.783 45.100 -0.006 0.000 0.888 261 G HN 0.610 nan 8.290 nan 0.000 0.566 262 T N 0.453 115.016 114.554 0.014 0.000 2.841 262 T HA 0.550 4.903 4.350 0.005 0.000 0.283 262 T C -0.656 174.061 174.700 0.029 0.000 1.000 262 T CA -0.278 61.837 62.100 0.025 0.000 0.977 262 T CB 1.684 70.582 68.868 0.050 0.000 0.979 262 T HN 0.536 nan 8.240 nan 0.000 0.446 263 D N 2.631 123.044 120.400 0.021 0.000 2.564 263 D HA 0.180 4.823 4.640 0.005 0.000 0.226 263 D C 0.854 177.180 176.300 0.044 0.000 1.149 263 D CA -0.237 53.777 54.000 0.022 0.000 0.994 263 D CB 0.450 41.251 40.800 0.002 0.000 1.029 263 D HN 0.419 nan 8.370 nan 0.000 0.517 264 D N 1.341 121.781 120.400 0.066 0.000 2.286 264 D HA -0.226 4.417 4.640 0.005 0.000 0.197 264 D C 1.332 177.693 176.300 0.103 0.000 1.015 264 D CA 1.302 55.367 54.000 0.109 0.000 0.871 264 D CB 0.159 41.024 40.800 0.109 0.000 1.044 264 D HN 0.322 nan 8.370 nan 0.000 0.459 265 D N -0.283 120.165 120.400 0.080 0.000 2.339 265 D HA -0.179 4.464 4.640 0.005 0.000 0.189 265 D C 2.021 178.372 176.300 0.085 0.000 1.022 265 D CA 1.976 56.023 54.000 0.077 0.000 0.884 265 D CB -0.650 40.180 40.800 0.050 0.000 0.916 265 D HN 0.258 nan 8.370 nan 0.000 0.453 266 T N 0.469 115.062 114.554 0.064 0.000 2.614 266 T HA -0.162 4.192 4.350 0.005 0.000 0.263 266 T C 2.088 176.836 174.700 0.080 0.000 1.055 266 T CA 1.110 63.245 62.100 0.058 0.000 1.162 266 T CB -0.675 68.210 68.868 0.028 0.000 0.863 266 T HN 0.123 nan 8.240 nan 0.000 0.414 267 L N 0.651 121.916 121.223 0.070 0.000 2.081 267 L HA -0.059 4.284 4.340 0.005 0.000 0.212 267 L C 2.224 179.151 176.870 0.096 0.000 1.080 267 L CA 1.453 56.333 54.840 0.068 0.000 0.754 267 L CB -0.497 41.594 42.059 0.054 0.000 0.893 267 L HN 0.283 nan 8.230 nan 0.000 0.433 268 I N -0.699 119.952 120.570 0.134 0.000 2.099 268 I HA -0.339 3.835 4.170 0.005 0.000 0.239 268 I C 2.779 179.013 176.117 0.194 0.000 1.066 268 I CA 1.795 63.196 61.300 0.169 0.000 1.324 268 I CB -0.411 37.703 38.000 0.190 0.000 1.037 268 I HN 0.299 nan 8.210 nan 0.000 0.401 269 R N 0.829 121.469 120.500 0.232 0.000 2.081 269 R HA -0.155 4.188 4.340 0.005 0.000 0.235 269 R C 2.232 178.717 176.300 0.307 0.000 1.131 269 R CA 1.832 58.145 56.100 0.356 0.000 0.960 269 R CB -0.229 30.173 30.300 0.170 0.000 0.856 269 R HN 0.188 nan 8.270 nan 0.000 0.436 270 V N 1.353 121.391 119.914 0.207 0.000 2.220 270 V HA -0.327 3.797 4.120 0.005 0.000 0.246 270 V C 2.646 178.814 176.094 0.122 0.000 1.049 270 V CA 1.881 64.306 62.300 0.207 0.000 1.003 270 V CB -0.557 31.383 31.823 0.194 0.000 0.634 270 V HN 0.330 nan 8.190 nan 0.000 0.444 271 M N -0.267 119.379 119.600 0.076 0.000 2.110 271 M HA -0.193 4.290 4.480 0.005 0.000 0.257 271 M C 2.284 178.577 176.300 -0.012 0.000 1.071 271 M CA 1.841 57.149 55.300 0.013 0.000 1.096 271 M CB -1.336 31.261 32.600 -0.006 0.000 1.300 271 M HN 0.279 nan 8.290 nan 0.000 0.411 272 V N 0.741 120.651 119.914 -0.007 0.000 2.219 272 V HA -0.348 3.775 4.120 0.005 0.000 0.248 272 V C 2.644 178.678 176.094 -0.100 0.000 1.053 272 V CA 2.523 64.759 62.300 -0.106 0.000 1.009 272 V CB -1.061 30.625 31.823 -0.228 0.000 0.636 272 V HN 0.687 nan 8.190 nan 0.000 0.445 273 S N 0.428 116.141 115.700 0.023 0.000 2.349 273 S HA -0.275 4.198 4.470 0.005 0.000 0.216 273 S C 2.016 176.595 174.600 -0.035 0.000 1.033 273 S CA 1.602 59.839 58.200 0.061 0.000 1.021 273 S CB -0.642 62.686 63.200 0.214 0.000 0.968 273 S HN 0.382 nan 8.310 nan 0.000 0.426 274 R N 2.139 122.600 120.500 -0.065 0.000 2.285 274 R HA 0.327 4.670 4.340 0.005 0.000 0.213 274 R C 2.256 178.482 176.300 -0.124 0.000 1.068 274 R CA 0.750 56.749 56.100 -0.169 0.000 1.004 274 R CB -1.561 28.581 30.300 -0.263 0.000 0.873 274 R HN 0.614 nan 8.270 nan 0.000 0.467 275 A N 0.303 123.070 122.820 -0.088 0.000 2.054 275 A HA -0.229 4.094 4.320 0.005 0.000 0.223 275 A C 1.362 178.893 177.584 -0.089 0.000 1.169 275 A CA 1.989 53.974 52.037 -0.087 0.000 0.655 275 A CB -0.225 18.718 19.000 -0.095 0.000 0.812 275 A HN 0.468 nan 8.150 nan 0.000 0.462 276 E N -1.927 118.219 120.200 -0.089 0.000 2.660 276 E HA 0.351 4.704 4.350 0.005 0.000 0.216 276 E C 0.840 177.395 176.600 -0.074 0.000 0.986 276 E CA -0.152 56.201 56.400 -0.079 0.000 1.037 276 E CB 0.443 30.095 29.700 -0.079 0.000 1.041 276 E HN 0.679 nan 8.360 nan 0.000 0.480 277 I N 0.716 121.234 120.570 -0.088 0.000 3.565 277 I HA 0.040 4.213 4.170 0.005 0.000 0.287 277 I C 0.259 176.334 176.117 -0.070 0.000 1.193 277 I CA 0.404 61.654 61.300 -0.083 0.000 1.402 277 I CB 0.603 38.532 38.000 -0.118 0.000 1.284 277 I HN 0.010 nan 8.210 nan 0.000 0.454 278 D N -0.572 119.781 120.400 -0.078 0.000 3.285 278 D HA 0.036 4.679 4.640 0.005 0.000 0.314 278 D C 0.945 177.223 176.300 -0.036 0.000 1.601 278 D CA -0.191 53.780 54.000 -0.048 0.000 0.772 278 D CB -0.511 40.265 40.800 -0.040 0.000 1.312 278 D HN -0.032 nan 8.370 nan 0.000 0.550 279 M N 0.138 119.710 119.600 -0.046 0.000 2.175 279 M HA 0.154 4.637 4.480 0.005 0.000 0.264 279 M C 1.071 177.358 176.300 -0.020 0.000 1.063 279 M CA 1.438 56.716 55.300 -0.038 0.000 1.119 279 M CB -0.283 32.285 32.600 -0.052 0.000 1.377 279 M HN 0.149 nan 8.290 nan 0.000 0.415 280 L N 0.205 121.418 121.223 -0.017 0.000 2.675 280 L HA -0.071 4.272 4.340 0.005 0.000 0.238 280 L C 0.806 177.682 176.870 0.010 0.000 1.155 280 L CA 0.807 55.645 54.840 -0.005 0.000 0.881 280 L CB -0.785 41.270 42.059 -0.008 0.000 1.008 280 L HN 0.260 nan 8.230 nan 0.000 0.443 281 D N -1.649 118.761 120.400 0.017 0.000 2.856 281 D HA 0.098 4.741 4.640 0.005 0.000 0.283 281 D C 2.166 178.506 176.300 0.066 0.000 1.051 281 D CA 0.308 54.329 54.000 0.036 0.000 0.965 281 D CB -0.031 40.786 40.800 0.028 0.000 1.201 281 D HN 0.047 nan 8.370 nan 0.000 0.474 282 I N 1.268 121.883 120.570 0.076 0.000 2.074 282 I HA -0.385 3.789 4.170 0.005 0.000 0.238 282 I C 2.423 178.622 176.117 0.136 0.000 1.037 282 I CA 1.528 62.903 61.300 0.124 0.000 1.301 282 I CB -0.322 37.735 38.000 0.096 0.000 1.016 282 I HN -0.073 nan 8.210 nan 0.000 0.400 283 R N 0.478 121.016 120.500 0.064 0.000 2.133 283 R HA -0.279 4.064 4.340 0.005 0.000 0.245 283 R C 2.445 178.823 176.300 0.129 0.000 1.137 283 R CA 2.087 58.223 56.100 0.058 0.000 0.947 283 R CB -0.722 29.585 30.300 0.011 0.000 0.865 283 R HN 0.520 nan 8.270 nan 0.000 0.437 284 A N 1.361 124.234 122.820 0.089 0.000 1.917 284 A HA -0.164 4.159 4.320 0.005 0.000 0.219 284 A C 1.282 178.916 177.584 0.084 0.000 1.182 284 A CA 1.615 53.698 52.037 0.077 0.000 0.633 284 A CB -0.433 18.594 19.000 0.046 0.000 0.819 284 A HN 0.326 nan 8.150 nan 0.000 0.448 285 N N -1.722 117.036 118.700 0.097 0.000 2.509 285 N HA 0.206 4.949 4.740 0.005 0.000 0.239 285 N C -0.113 175.443 175.510 0.077 0.000 1.215 285 N CA 0.424 53.505 53.050 0.052 0.000 0.882 285 N CB 0.030 38.559 38.487 0.070 0.000 1.189 285 N HN 0.588 nan 8.380 nan 0.000 0.490 286 F N -0.591 119.334 119.950 -0.041 0.000 2.706 286 F HA 0.139 4.669 4.527 0.005 0.000 0.370 286 F C 1.810 177.622 175.800 0.020 0.000 0.828 286 F CA -0.014 58.009 58.000 0.038 0.000 1.028 286 F CB 0.353 39.409 39.000 0.093 0.000 0.981 286 F HN -0.207 nan 8.300 nan 0.000 0.617 287 K N 1.218 121.748 120.400 0.217 0.000 2.031 287 K HA -0.060 4.263 4.320 0.005 0.000 0.205 287 K C 2.283 178.901 176.600 0.029 0.000 1.049 287 K CA 1.870 58.242 56.287 0.142 0.000 0.939 287 K CB -0.276 32.289 32.500 0.110 0.000 0.717 287 K HN 0.231 nan 8.250 nan 0.000 0.438 288 R N 0.193 120.673 120.500 -0.033 0.000 2.052 288 R HA -0.022 4.321 4.340 0.005 0.000 0.226 288 R C 2.294 178.450 176.300 -0.240 0.000 1.145 288 R CA 1.369 57.407 56.100 -0.102 0.000 0.952 288 R CB -0.699 29.546 30.300 -0.092 0.000 0.847 288 R HN 0.277 nan 8.270 nan 0.000 0.431 289 L N 0.203 121.179 121.223 -0.410 0.000 2.012 289 L HA -0.158 4.186 4.340 0.005 0.000 0.210 289 L C 0.905 177.092 176.870 -1.138 0.000 1.073 289 L CA 1.382 55.713 54.840 -0.848 0.000 0.748 289 L CB -0.019 41.338 42.059 -1.170 0.000 0.891 289 L HN 0.306 nan 8.230 nan 0.000 0.431 290 Y N -0.579 119.421 120.300 -0.501 0.000 2.751 290 Y HA 0.356 4.908 4.550 0.003 0.000 0.289 290 Y C 1.222 177.016 175.900 -0.177 0.000 1.110 290 Y CA -0.682 57.086 58.100 -0.552 0.000 1.251 290 Y CB -0.236 37.534 38.460 -1.150 0.000 1.178 290 Y HN 0.096 nan 8.280 nan 0.000 0.540 291 G N 1.885 110.664 108.800 -0.036 0.000 2.242 291 G HA2 -0.253 3.710 3.960 0.005 0.000 0.265 291 G HA3 -0.253 3.710 3.960 0.005 0.000 0.265 291 G C 0.337 175.316 174.900 0.133 0.000 0.832 291 G CA 1.336 46.461 45.100 0.042 0.000 1.181 291 G HN 0.348 nan 8.290 nan 0.000 0.428 292 K N -1.643 118.875 120.400 0.196 0.000 3.417 292 K HA 0.408 4.731 4.320 0.005 0.000 0.375 292 K C -0.416 176.383 176.600 0.333 0.000 1.013 292 K CA 0.024 56.471 56.287 0.266 0.000 0.769 292 K CB 0.264 32.983 32.500 0.365 0.000 1.443 292 K HN 0.749 nan 8.250 nan 0.000 0.474 293 S N 0.217 116.129 115.700 0.353 0.000 2.664 293 S HA 0.341 4.814 4.470 0.005 0.000 0.304 293 S C 0.913 175.734 174.600 0.368 0.000 1.099 293 S CA -0.466 57.927 58.200 0.322 0.000 1.003 293 S CB 1.439 64.766 63.200 0.211 0.000 1.092 293 S HN 0.589 nan 8.310 nan 0.000 0.525 294 L N 1.951 123.193 121.223 0.032 0.000 2.141 294 L HA 0.082 4.425 4.340 0.005 0.000 0.209 294 L C 1.958 178.806 176.870 -0.037 0.000 1.094 294 L CA 1.757 56.328 54.840 -0.449 0.000 0.763 294 L CB -1.258 40.276 42.059 -0.876 0.000 0.908 294 L HN 0.913 nan 8.230 nan 0.000 0.437 295 Y N 0.674 120.949 120.300 -0.043 0.000 2.030 295 Y HA -0.350 4.202 4.550 0.004 0.000 0.274 295 Y C 2.751 178.667 175.900 0.026 0.000 1.153 295 Y CA 2.598 60.687 58.100 -0.019 0.000 1.115 295 Y CB -0.824 37.633 38.460 -0.006 0.000 0.969 295 Y HN 0.407 nan 8.280 nan 0.000 0.488 296 S N -0.250 115.623 115.700 0.288 0.000 2.400 296 S HA -0.248 4.225 4.470 0.005 0.000 0.232 296 S C 1.913 176.554 174.600 0.069 0.000 1.025 296 S CA 1.259 59.556 58.200 0.161 0.000 0.993 296 S CB -1.376 61.990 63.200 0.276 0.000 0.808 296 S HN 0.496 nan 8.310 nan 0.000 0.478 297 F N 2.338 122.318 119.950 0.050 0.000 2.075 297 F HA 0.034 4.564 4.527 0.005 0.000 0.297 297 F C 1.952 177.722 175.800 -0.051 0.000 1.113 297 F CA 1.357 59.396 58.000 0.064 0.000 1.218 297 F CB -0.376 38.734 39.000 0.183 0.000 0.984 297 F HN 0.106 nan 8.300 nan 0.000 0.472 298 I N -0.567 120.051 120.570 0.080 0.000 3.083 298 I HA -0.195 3.978 4.170 0.005 0.000 0.273 298 I C 1.952 177.948 176.117 -0.202 0.000 1.297 298 I CA 0.776 62.023 61.300 -0.089 0.000 1.452 298 I CB -0.493 37.399 38.000 -0.179 0.000 1.078 298 I HN 0.032 nan 8.210 nan 0.000 0.484 299 K N 1.737 121.998 120.400 -0.232 0.000 2.067 299 K HA 0.043 4.366 4.320 0.005 0.000 0.203 299 K C 2.037 178.545 176.600 -0.153 0.000 1.048 299 K CA 1.315 57.449 56.287 -0.255 0.000 0.954 299 K CB -0.533 31.825 32.500 -0.238 0.000 0.737 299 K HN 0.224 nan 8.250 nan 0.000 0.444 300 G N -0.702 108.016 108.800 -0.137 0.000 2.920 300 G HA2 -0.091 3.872 3.960 0.005 0.000 0.208 300 G HA3 -0.091 3.872 3.960 0.005 0.000 0.208 300 G C 0.156 174.994 174.900 -0.103 0.000 1.159 300 G CA 0.296 45.326 45.100 -0.118 0.000 0.784 300 G HN 0.274 nan 8.290 nan 0.000 0.535 301 D N 0.443 120.785 120.400 -0.097 0.000 2.788 301 D HA 0.283 4.926 4.640 0.005 0.000 0.289 301 D C 0.336 176.614 176.300 -0.036 0.000 1.340 301 D CA -0.039 53.927 54.000 -0.058 0.000 0.831 301 D CB 0.309 41.086 40.800 -0.038 0.000 1.103 301 D HN 0.261 nan 8.370 nan 0.000 0.476 302 T N -3.355 111.172 114.554 -0.045 0.000 2.677 302 T HA 0.602 4.955 4.350 0.005 0.000 0.305 302 T C -0.820 173.880 174.700 0.000 0.000 1.569 302 T CA -0.927 61.160 62.100 -0.022 0.000 0.984 302 T CB 1.204 69.951 68.868 -0.201 0.000 1.629 302 T HN -0.061 nan 8.240 nan 0.000 0.494 303 S N -0.714 115.026 115.700 0.068 0.000 2.570 303 S HA 0.818 5.291 4.470 0.005 0.000 0.286 303 S C 1.131 175.754 174.600 0.038 0.000 1.099 303 S CA -0.308 57.925 58.200 0.055 0.000 0.913 303 S CB 1.150 64.402 63.200 0.087 0.000 1.085 303 S HN 2.066 nan 8.310 nan 0.000 0.480 304 G N 2.684 111.477 108.800 -0.012 0.000 2.664 304 G HA2 -0.413 3.550 3.960 0.005 0.000 0.595 304 G HA3 -0.413 3.550 3.960 0.005 0.000 0.595 304 G C 0.553 175.418 174.900 -0.058 0.000 1.190 304 G CA 1.278 46.351 45.100 -0.046 0.000 0.891 304 G HN 0.997 nan 8.290 nan 0.000 0.663 305 D N -0.842 119.477 120.400 -0.135 0.000 2.350 305 D HA -0.078 4.565 4.640 0.005 0.000 0.216 305 D C 1.907 178.185 176.300 -0.036 0.000 0.968 305 D CA 1.559 55.469 54.000 -0.151 0.000 0.894 305 D CB -0.238 40.368 40.800 -0.324 0.000 0.909 305 D HN 0.494 nan 8.370 nan 0.000 0.520 306 Y N 2.292 122.496 120.300 -0.159 0.000 2.163 306 Y HA -0.123 4.431 4.550 0.006 0.000 0.288 306 Y C 2.423 178.370 175.900 0.079 0.000 1.136 306 Y CA 1.250 59.414 58.100 0.105 0.000 1.147 306 Y CB -0.320 38.183 38.460 0.072 0.000 0.987 306 Y HN -0.170 nan 8.280 nan 0.000 0.509 307 R N 0.596 121.004 120.500 -0.153 0.000 2.066 307 R HA -0.139 4.205 4.340 0.005 0.000 0.232 307 R C 2.273 178.485 176.300 -0.148 0.000 1.131 307 R CA 1.676 57.619 56.100 -0.262 0.000 0.955 307 R CB -0.155 30.033 30.300 -0.187 0.000 0.851 307 R HN 0.303 nan 8.270 nan 0.000 0.432 308 K N 0.094 120.464 120.400 -0.051 0.000 2.074 308 K HA -0.148 4.175 4.320 0.005 0.000 0.209 308 K C 2.017 178.644 176.600 0.045 0.000 1.048 308 K CA 1.623 57.912 56.287 0.003 0.000 0.926 308 K CB -0.384 32.136 32.500 0.033 0.000 0.713 308 K HN 0.110 nan 8.250 nan 0.000 0.444 309 V N 1.293 121.272 119.914 0.107 0.000 2.515 309 V HA -0.179 3.944 4.120 0.005 0.000 0.250 309 V C 1.784 177.875 176.094 -0.005 0.000 1.058 309 V CA 1.390 63.752 62.300 0.104 0.000 1.064 309 V CB -0.161 31.802 31.823 0.232 0.000 0.675 309 V HN 0.175 nan 8.190 nan 0.000 0.461 310 L N -0.362 120.822 121.223 -0.065 0.000 2.217 310 L HA 0.020 4.363 4.340 0.005 0.000 0.211 310 L C 2.184 178.986 176.870 -0.114 0.000 1.107 310 L CA 1.631 56.397 54.840 -0.124 0.000 0.783 310 L CB -0.889 41.029 42.059 -0.234 0.000 0.919 310 L HN 0.294 nan 8.230 nan 0.000 0.442 311 L N -1.312 119.848 121.223 -0.105 0.000 2.376 311 L HA -0.130 4.213 4.340 0.005 0.000 0.219 311 L C 2.021 178.922 176.870 0.051 0.000 1.133 311 L CA 0.867 55.676 54.840 -0.052 0.000 0.816 311 L CB -0.245 41.766 42.059 -0.079 0.000 0.933 311 L HN 0.258 nan 8.230 nan 0.000 0.449 312 I N -1.400 119.156 120.570 -0.024 0.000 3.081 312 I HA -0.122 4.051 4.170 0.005 0.000 0.274 312 I C 2.127 178.166 176.117 -0.129 0.000 1.178 312 I CA 0.347 61.586 61.300 -0.100 0.000 1.460 312 I CB 0.038 37.917 38.000 -0.202 0.000 1.137 312 I HN 0.108 nan 8.210 nan 0.000 0.443 313 L N 0.080 121.239 121.223 -0.108 0.000 2.291 313 L HA -0.175 4.168 4.340 0.005 0.000 0.214 313 L C 2.633 179.453 176.870 -0.083 0.000 1.120 313 L CA 0.680 55.456 54.840 -0.106 0.000 0.799 313 L CB -0.317 41.685 42.059 -0.094 0.000 0.925 313 L HN 0.490 nan 8.230 nan 0.000 0.446 314 C N -0.036 119.226 119.300 -0.062 0.000 2.496 314 C HA 0.001 4.464 4.460 0.005 0.000 0.281 314 C C 2.039 177.017 174.990 -0.021 0.000 1.250 314 C CA 1.316 60.314 59.018 -0.034 0.000 1.717 314 C CB -0.608 27.141 27.740 0.016 0.000 2.082 314 C HN 0.794 nan 8.230 nan 0.000 0.472 315 G N -1.456 107.343 108.800 -0.001 0.000 2.192 315 G HA2 0.331 4.294 3.960 0.005 0.000 0.193 315 G HA3 0.331 4.294 3.960 0.005 0.000 0.193 315 G C 0.578 175.483 174.900 0.008 0.000 0.999 315 G CA 0.428 45.516 45.100 -0.020 0.000 0.659 315 G HN 1.883 nan 8.290 nan 0.000 0.503 316 G N -1.081 107.760 108.800 0.067 0.000 2.369 316 G HA2 0.435 4.398 3.960 0.005 0.000 0.307 316 G HA3 0.435 4.398 3.960 0.005 0.000 0.307 316 G C -1.809 172.979 174.900 -0.186 0.000 1.327 316 G CA 0.210 45.282 45.100 -0.046 0.000 0.963 316 G HN 0.581 nan 8.290 nan 0.000 0.590 317 D N 0.262 120.299 120.400 -0.604 0.000 2.229 317 D HA 0.565 5.208 4.640 0.005 0.000 0.249 317 D C -0.012 176.147 176.300 -0.235 0.000 1.027 317 D CA 0.908 54.538 54.000 -0.617 0.000 0.923 317 D CB 1.731 42.039 40.800 -0.821 0.000 1.174 317 D HN 0.659 nan 8.370 nan 0.000 0.443 318 D N 0.000 120.334 120.400 -0.109 0.000 6.856 318 D HA 0.000 4.643 4.640 0.005 0.000 0.175 318 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 318 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 318 D HN 0.000 nan 8.370 nan 0.000 0.683