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 1vkp_1_B DATA FIRST_RESID 7 DATA SEQUENCE SPAEHGYYXP AEWDSHAQTW IGWPERQDNW RHNALPAQRV FAGVAKAISK DATA SEQUENCE FEPVTVCASP AQWENARKQL PEDIRVVEXS XNDSWFRDSG PTFIVRKRXX DATA SEQUENCE XXXXXNRNIA GIDWNFNAWG GANDGCYNDW SHDLLVSRKI LALERIPRFQ DATA SEQUENCE HSXILEGGSI HVDGEGTCLV TEECLLNKNR NPHXSKEQIE EELKKYLGVQ DATA SEQUENCE SFIWLPRGLY GDEDTNGHID NXCCFARPGV VLLSWTDDET DPQYERSVEA DATA SEQUENCE LSVLSNSIDA RGRKIQVIKL YIPEPLYXTE EESSGITQDG EAIPRLAGTR DATA SEQUENCE LAASYVNFYI ANGGIIAPQF GDPIRDKEAI RVLSDTFPHH SVVGIENARE DATA SEQUENCE IVLAGGNIHC ITQQQPAEPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.443 174.600 -0.261 0.000 1.055 7 S CA 0.000 58.087 58.200 -0.188 0.000 1.107 7 S CB 0.000 63.271 63.200 0.118 0.000 0.593 8 P HA 0.133 nan 4.420 nan 0.000 0.220 8 P C 1.777 179.093 177.300 0.026 0.000 1.148 8 P CA 1.720 64.504 63.100 -0.527 0.000 0.803 8 P CB -0.225 30.868 31.700 -1.011 0.000 0.782 9 A N -0.049 122.716 122.820 -0.091 0.000 2.032 9 A HA -0.255 4.065 4.320 -0.001 0.000 0.221 9 A C 2.167 179.752 177.584 0.002 0.000 1.165 9 A CA 1.794 53.831 52.037 -0.000 0.000 0.645 9 A CB -1.203 17.787 19.000 -0.017 0.000 0.807 9 A HN 0.135 nan 8.150 nan 0.000 0.453 10 E N -0.709 119.453 120.200 -0.062 0.000 2.268 10 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 10 E C 1.037 177.447 176.600 -0.316 0.000 0.995 10 E CA 1.211 57.458 56.400 -0.254 0.000 0.836 10 E CB -0.087 29.356 29.700 -0.428 0.000 0.763 10 E HN 0.893 nan 8.360 nan 0.000 0.491 11 H N -2.721 116.418 119.070 0.115 0.000 2.785 11 H HA 0.371 4.926 4.556 -0.001 0.000 0.268 11 H C 0.708 175.974 175.328 -0.104 0.000 1.153 11 H CA 0.222 56.297 56.048 0.044 0.000 1.111 11 H CB 1.143 30.986 29.762 0.134 0.000 1.633 11 H HN 0.190 nan 8.280 nan 0.000 0.576 12 G N 1.209 110.055 108.800 0.077 0.000 2.171 12 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.238 12 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.238 12 G C -0.540 174.383 174.900 0.038 0.000 1.039 12 G CA -0.352 44.765 45.100 0.029 0.000 0.759 12 G HN 0.371 nan 8.290 nan 0.000 0.501 13 Y N -0.415 119.957 120.300 0.120 0.000 2.301 13 Y HA 0.604 5.154 4.550 -0.001 0.000 0.328 13 Y C 0.800 176.792 175.900 0.153 0.000 1.242 13 Y CA 0.332 58.483 58.100 0.085 0.000 1.323 13 Y CB 0.775 39.215 38.460 -0.033 0.000 1.266 13 Y HN 0.534 nan 8.280 nan 0.000 0.527 17 A N 0.184 122.848 122.820 -0.260 0.000 2.466 17 A HA 0.161 4.480 4.320 -0.001 0.000 0.238 17 A C 1.288 178.549 177.584 -0.538 0.000 1.074 17 A CA 0.584 52.201 52.037 -0.699 0.000 0.774 17 A CB 0.108 18.078 19.000 -1.716 0.000 1.015 17 A HN 0.729 nan 8.150 nan 0.000 0.498 18 E N 0.515 120.471 120.200 -0.407 0.000 2.204 18 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 18 E C 1.179 177.818 176.600 0.064 0.000 0.990 18 E CA 1.769 58.172 56.400 0.004 0.000 0.821 18 E CB -0.131 29.668 29.700 0.165 0.000 0.750 18 E HN 0.909 nan 8.360 nan 0.000 0.477 19 W N 0.755 122.137 121.300 0.136 0.000 3.180 19 W HA 0.245 4.904 4.660 -0.001 0.000 0.254 19 W C -0.050 176.494 176.519 0.042 0.000 1.318 19 W CA -0.465 56.925 57.345 0.076 0.000 1.608 19 W CB -0.219 29.326 29.460 0.141 0.000 1.124 19 W HN -0.241 nan 8.180 nan 0.000 0.694 20 D N 0.928 121.320 120.400 -0.013 0.000 2.371 20 D HA 0.051 4.690 4.640 -0.001 0.000 0.242 20 D C 0.159 176.441 176.300 -0.029 0.000 1.218 20 D CA -0.159 53.876 54.000 0.057 0.000 0.945 20 D CB 1.128 41.949 40.800 0.035 0.000 1.137 20 D HN -0.133 nan 8.370 nan 0.000 0.464 21 S N -0.205 115.498 115.700 0.005 0.000 2.533 21 S HA 0.054 4.523 4.470 -0.001 0.000 0.282 21 S C -0.567 174.061 174.600 0.047 0.000 1.304 21 S CA -0.128 58.048 58.200 -0.039 0.000 1.063 21 S CB -0.166 63.043 63.200 0.015 0.000 0.881 21 S HN 0.284 nan 8.310 nan 0.000 0.493 22 H N 2.634 121.730 119.070 0.043 0.000 2.463 22 H HA 0.512 5.068 4.556 -0.001 0.000 0.332 22 H C 1.028 176.369 175.328 0.022 0.000 1.127 22 H CA -0.533 55.537 56.048 0.035 0.000 1.238 22 H CB 1.445 31.249 29.762 0.071 0.000 1.478 22 H HN 0.740 nan 8.280 nan 0.000 0.499 23 A N 2.619 125.517 122.820 0.130 0.000 1.898 23 A HA -0.039 4.281 4.320 -0.001 0.000 0.214 23 A C 0.718 178.331 177.584 0.048 0.000 1.183 23 A CA 1.177 53.249 52.037 0.059 0.000 0.622 23 A CB 0.030 19.038 19.000 0.013 0.000 0.824 23 A HN 0.823 nan 8.150 nan 0.000 0.444 24 Q N -2.988 116.838 119.800 0.043 0.000 2.756 24 Q HA 0.464 4.804 4.340 -0.001 0.000 0.295 24 Q C -1.724 174.271 176.000 -0.008 0.000 0.903 24 Q CA -0.762 55.027 55.803 -0.023 0.000 0.768 24 Q CB 0.648 29.276 28.738 -0.183 0.000 1.472 24 Q HN -0.004 nan 8.270 nan 0.000 0.416 25 T N 1.093 115.622 114.554 -0.042 0.000 2.829 25 T HA 0.551 4.901 4.350 -0.001 0.000 0.280 25 T C -1.498 173.123 174.700 -0.131 0.000 0.999 25 T CA -0.308 61.805 62.100 0.021 0.000 0.983 25 T CB 0.451 69.391 68.868 0.121 0.000 0.968 25 T HN 0.395 nan 8.240 nan 0.000 0.446 26 W N 2.956 124.311 121.300 0.092 0.000 2.469 26 W HA 0.732 5.391 4.660 -0.000 0.000 0.320 26 W C -0.304 176.310 176.519 0.159 0.000 1.086 26 W CA -0.689 56.766 57.345 0.183 0.000 1.211 26 W CB 0.709 30.354 29.460 0.308 0.000 1.298 26 W HN 0.367 nan 8.180 nan 0.000 0.525 27 I N 2.464 123.185 120.570 0.252 0.000 2.686 27 I HA 0.548 4.718 4.170 -0.001 0.000 0.295 27 I C 0.691 176.571 176.117 -0.394 0.000 1.114 27 I CA -0.976 60.312 61.300 -0.020 0.000 1.038 27 I CB 1.836 39.830 38.000 -0.010 0.000 1.238 27 I HN 0.545 nan 8.210 nan 0.000 0.420 28 G N 3.417 111.670 108.800 -0.912 0.000 2.510 28 G HA2 0.298 4.258 3.960 -0.001 0.000 0.280 28 G HA3 0.298 4.258 3.960 -0.001 0.000 0.280 28 G C -1.690 173.098 174.900 -0.187 0.000 1.386 28 G CA -0.320 44.208 45.100 -0.953 0.000 1.047 28 G HN 0.676 nan 8.290 nan 0.000 0.527 29 W N 1.050 122.066 121.300 -0.475 0.000 3.042 29 W HA 0.426 5.086 4.660 -0.001 0.000 0.337 29 W C -2.645 173.414 176.519 -0.767 0.000 1.086 29 W CA -1.963 55.030 57.345 -0.587 0.000 1.236 29 W CB 2.455 31.697 29.460 -0.364 0.000 1.381 29 W HN 0.350 nan 8.180 nan 0.000 0.472 30 P HA 0.198 nan 4.420 nan 0.000 0.277 30 P C -0.462 176.202 177.300 -1.061 0.000 1.240 30 P CA 0.554 62.676 63.100 -1.630 0.000 0.798 30 P CB 2.688 32.706 31.700 -2.803 0.000 0.979 31 E N 1.376 121.193 120.200 -0.638 0.000 2.714 31 E HA 0.015 4.365 4.350 -0.001 0.000 0.240 31 E C 0.086 176.698 176.600 0.021 0.000 1.102 31 E CA -0.234 56.032 56.400 -0.224 0.000 1.758 31 E CB 0.188 29.834 29.700 -0.090 0.000 2.849 31 E HN 0.429 nan 8.360 nan 0.000 1.071 32 R N 1.782 122.394 120.500 0.188 0.000 2.489 32 R HA 0.110 4.450 4.340 -0.001 0.000 0.287 32 R C 0.295 176.736 176.300 0.235 0.000 1.053 32 R CA 0.186 56.407 56.100 0.202 0.000 1.036 32 R CB 0.510 30.914 30.300 0.173 0.000 0.966 32 R HN 0.183 nan 8.270 nan 0.000 0.432 33 Q N 1.089 120.974 119.800 0.142 0.000 2.435 33 Q HA -0.097 4.243 4.340 -0.001 0.000 0.207 33 Q C 0.280 176.342 176.000 0.104 0.000 0.956 33 Q CA 1.143 57.022 55.803 0.127 0.000 0.917 33 Q CB 0.248 29.039 28.738 0.089 0.000 0.997 33 Q HN 0.793 nan 8.270 nan 0.000 0.497 34 D N -0.987 119.466 120.400 0.089 0.000 2.340 34 D HA -0.055 4.584 4.640 -0.001 0.000 0.220 34 D C 0.850 177.163 176.300 0.022 0.000 1.039 34 D CA 0.371 54.407 54.000 0.060 0.000 0.866 34 D CB 0.158 40.997 40.800 0.065 0.000 0.913 34 D HN 0.015 nan 8.370 nan 0.000 0.523 35 N N -1.218 117.474 118.700 -0.013 0.000 2.218 35 N HA 0.093 4.832 4.740 -0.001 0.000 0.224 35 N C -1.233 174.039 175.510 -0.398 0.000 1.248 35 N CA -0.029 52.881 53.050 -0.234 0.000 0.875 35 N CB 0.565 38.857 38.487 -0.324 0.000 1.165 35 N HN 0.072 nan 8.380 nan 0.000 0.485 36 W N 3.182 124.502 121.300 0.033 0.000 2.475 36 W HA 0.460 5.120 4.660 -0.000 0.000 0.320 36 W C 0.048 176.571 176.519 0.007 0.000 1.022 36 W CA -1.016 56.327 57.345 -0.003 0.000 1.240 36 W CB 0.957 30.370 29.460 -0.078 0.000 1.328 36 W HN -0.133 nan 8.180 nan 0.000 0.439 37 R N 1.691 122.315 120.500 0.207 0.000 2.641 37 R HA 0.239 4.578 4.340 -0.001 0.000 0.269 37 R C -0.369 176.064 176.300 0.222 0.000 1.074 37 R CA -0.279 55.910 56.100 0.150 0.000 1.133 37 R CB 0.257 30.564 30.300 0.013 0.000 1.029 37 R HN 0.667 nan 8.270 nan 0.000 0.488 38 H N 0.633 119.740 119.070 0.063 0.000 2.748 38 H HA -0.167 4.388 4.556 -0.001 0.000 0.322 38 H C -0.581 174.767 175.328 0.033 0.000 1.208 38 H CA 0.678 56.752 56.048 0.043 0.000 1.151 38 H CB -2.058 27.726 29.762 0.037 0.000 1.505 38 H HN 1.043 nan 8.280 nan 0.000 0.429 39 N N -1.309 117.471 118.700 0.134 0.000 2.708 39 N HA -0.220 4.520 4.740 -0.001 0.000 0.249 39 N C 0.791 176.322 175.510 0.035 0.000 1.097 39 N CA 0.659 53.753 53.050 0.074 0.000 0.710 39 N CB -0.693 37.818 38.487 0.039 0.000 1.032 39 N HN 0.977 nan 8.380 nan 0.000 0.551 40 A N -1.685 121.173 122.820 0.064 0.000 2.910 40 A HA -0.297 4.023 4.320 -0.001 0.000 0.267 40 A C 1.409 178.902 177.584 -0.153 0.000 1.310 40 A CA 1.559 53.558 52.037 -0.063 0.000 0.934 40 A CB -1.956 16.864 19.000 -0.300 0.000 1.057 40 A HN 0.456 nan 8.150 nan 0.000 0.742 41 L N -1.307 119.894 121.223 -0.037 0.000 2.056 41 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 41 L C -0.118 176.717 176.870 -0.059 0.000 1.078 41 L CA 1.982 56.793 54.840 -0.048 0.000 0.749 41 L CB -1.165 40.907 42.059 0.023 0.000 0.901 41 L HN 0.308 nan 8.230 nan 0.000 0.433 42 P HA -0.127 nan 4.420 nan 0.000 0.217 42 P C 1.425 178.706 177.300 -0.032 0.000 1.150 42 P CA 1.601 64.701 63.100 0.000 0.000 0.832 42 P CB 0.023 31.737 31.700 0.024 0.000 0.787 43 A N -0.237 122.542 122.820 -0.069 0.000 1.930 43 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 43 A C 2.248 179.596 177.584 -0.394 0.000 1.175 43 A CA 1.418 53.364 52.037 -0.151 0.000 0.627 43 A CB -1.300 17.537 19.000 -0.272 0.000 0.815 43 A HN 0.166 nan 8.150 nan 0.000 0.443 44 Q N -0.525 118.911 119.800 -0.608 0.000 2.096 44 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 44 Q C 2.316 178.088 176.000 -0.380 0.000 0.982 44 Q CA 1.754 57.043 55.803 -0.856 0.000 0.850 44 Q CB -0.218 28.050 28.738 -0.784 0.000 0.901 44 Q HN 0.620 nan 8.270 nan 0.000 0.422 45 R N -0.201 120.210 120.500 -0.149 0.000 2.096 45 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 45 R C 2.282 178.585 176.300 0.005 0.000 1.127 45 R CA 1.225 57.311 56.100 -0.023 0.000 0.968 45 R CB -0.200 30.101 30.300 0.002 0.000 0.861 45 R HN 0.111 nan 8.270 nan 0.000 0.440 46 V N 0.213 120.129 119.914 0.003 0.000 2.379 46 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 46 V C 1.860 177.978 176.094 0.040 0.000 1.044 46 V CA 1.543 63.864 62.300 0.036 0.000 1.036 46 V CB -0.502 31.356 31.823 0.058 0.000 0.664 46 V HN 0.121 nan 8.190 nan 0.000 0.453 47 F N 1.110 120.922 119.950 -0.230 0.000 2.126 47 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 47 F C 2.455 178.224 175.800 -0.051 0.000 1.096 47 F CA 1.381 59.252 58.000 -0.216 0.000 1.255 47 F CB -1.005 37.718 39.000 -0.461 0.000 0.997 47 F HN 0.094 nan 8.300 nan 0.000 0.479 48 A N 0.013 122.951 122.820 0.196 0.000 1.933 48 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 48 A C 2.583 180.232 177.584 0.110 0.000 1.175 48 A CA 1.789 53.960 52.037 0.223 0.000 0.628 48 A CB -1.584 17.562 19.000 0.243 0.000 0.814 48 A HN 0.406 nan 8.150 nan 0.000 0.444 49 G N -0.702 108.141 108.800 0.073 0.000 2.408 49 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.217 49 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.217 49 G C 1.491 176.419 174.900 0.046 0.000 1.150 49 G CA 1.172 46.301 45.100 0.049 0.000 0.776 49 G HN 0.311 nan 8.290 nan 0.000 0.542 50 V N 1.561 121.489 119.914 0.023 0.000 2.307 50 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 50 V C 3.337 179.459 176.094 0.046 0.000 1.045 50 V CA 2.007 64.315 62.300 0.014 0.000 1.024 50 V CB -0.906 30.863 31.823 -0.091 0.000 0.651 50 V HN 0.463 nan 8.190 nan 0.000 0.449 51 A N -0.146 122.699 122.820 0.042 0.000 1.883 51 A HA -0.310 4.010 4.320 -0.001 0.000 0.217 51 A C 2.353 179.969 177.584 0.054 0.000 1.186 51 A CA 2.420 54.488 52.037 0.052 0.000 0.624 51 A CB -0.549 18.489 19.000 0.064 0.000 0.822 51 A HN 0.540 nan 8.150 nan 0.000 0.444 52 K N -0.425 120.003 120.400 0.048 0.000 2.057 52 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 52 K C 2.177 178.799 176.600 0.038 0.000 1.049 52 K CA 1.239 57.544 56.287 0.029 0.000 0.931 52 K CB -0.349 32.163 32.500 0.021 0.000 0.714 52 K HN 0.366 nan 8.250 nan 0.000 0.440 53 A N 1.441 124.305 122.820 0.074 0.000 1.877 53 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 53 A C 2.094 179.803 177.584 0.209 0.000 1.186 53 A CA 1.600 53.707 52.037 0.117 0.000 0.620 53 A CB -0.613 18.481 19.000 0.156 0.000 0.822 53 A HN 0.361 nan 8.150 nan 0.000 0.443 54 I N 0.763 121.479 120.570 0.244 0.000 2.286 54 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 54 I C 2.754 179.026 176.117 0.258 0.000 1.115 54 I CA 1.545 63.055 61.300 0.349 0.000 1.392 54 I CB -0.250 37.926 38.000 0.294 0.000 1.065 54 I HN 0.517 nan 8.210 nan 0.000 0.418 55 S N 0.710 116.478 115.700 0.112 0.000 2.469 55 S HA -0.116 4.354 4.470 -0.001 0.000 0.238 55 S C 1.843 176.426 174.600 -0.028 0.000 0.998 55 S CA 0.602 58.827 58.200 0.042 0.000 0.957 55 S CB -0.223 62.978 63.200 0.003 0.000 0.764 55 S HN 0.303 nan 8.310 nan 0.000 0.514 56 K N 0.569 120.895 120.400 -0.124 0.000 2.283 56 K HA 0.080 4.399 4.320 -0.001 0.000 0.202 56 K C 1.085 177.430 176.600 -0.426 0.000 1.048 56 K CA 0.884 56.966 56.287 -0.342 0.000 0.948 56 K CB -0.499 31.674 32.500 -0.545 0.000 0.742 56 K HN 0.591 nan 8.250 nan 0.000 0.458 57 F N 0.812 120.784 119.950 0.037 0.000 2.559 57 F HA 0.108 4.635 4.527 -0.000 0.000 0.286 57 F C 0.845 176.666 175.800 0.034 0.000 1.108 57 F CA -0.146 57.874 58.000 0.034 0.000 1.436 57 F CB 0.410 39.440 39.000 0.049 0.000 1.130 57 F HN 0.001 nan 8.300 nan 0.000 0.584 58 E N -0.737 119.591 120.200 0.214 0.000 2.416 58 E HA 0.355 4.705 4.350 -0.001 0.000 0.280 58 E C -3.124 173.531 176.600 0.091 0.000 1.055 58 E CA -2.435 54.053 56.400 0.147 0.000 0.825 58 E CB 1.597 31.415 29.700 0.196 0.000 1.312 58 E HN -0.292 nan 8.360 nan 0.000 0.452 59 P HA 0.113 nan 4.420 nan 0.000 0.269 59 P C -0.869 176.403 177.300 -0.047 0.000 1.209 59 P CA -0.224 62.866 63.100 -0.016 0.000 0.776 59 P CB 0.648 32.322 31.700 -0.042 0.000 0.876 60 V N 2.786 122.647 119.914 -0.089 0.000 2.656 60 V HA 0.441 4.561 4.120 -0.001 0.000 0.307 60 V C 0.017 175.969 176.094 -0.236 0.000 1.051 60 V CA -0.342 61.875 62.300 -0.138 0.000 0.893 60 V CB 2.267 34.056 31.823 -0.057 0.000 0.999 60 V HN 0.443 nan 8.190 nan 0.000 0.426 61 T N 3.543 117.863 114.554 -0.390 0.000 2.792 61 T HA 0.562 4.911 4.350 -0.001 0.000 0.280 61 T C -0.446 174.148 174.700 -0.178 0.000 0.990 61 T CA -0.327 61.544 62.100 -0.381 0.000 0.960 61 T CB 1.591 69.975 68.868 -0.807 0.000 0.939 61 T HN 0.358 nan 8.240 nan 0.000 0.439 62 V N 3.019 122.875 119.914 -0.097 0.000 2.427 62 V HA 0.350 4.469 4.120 -0.001 0.000 0.286 62 V C 0.034 176.136 176.094 0.012 0.000 1.034 62 V CA -0.736 61.543 62.300 -0.035 0.000 0.893 62 V CB 1.223 32.994 31.823 -0.087 0.000 0.982 62 V HN 1.026 nan 8.190 nan 0.000 0.452 63 C N 4.795 124.149 119.300 0.090 0.000 2.303 63 C HA 0.884 5.344 4.460 -0.001 0.000 0.326 63 C C 0.562 175.598 174.990 0.075 0.000 1.285 63 C CA -0.652 58.470 59.018 0.173 0.000 1.675 63 C CB 0.095 28.094 27.740 0.431 0.000 2.289 63 C HN 1.001 nan 8.230 nan 0.000 0.512 64 A N 2.652 125.510 122.820 0.064 0.000 2.435 64 A HA 0.835 5.155 4.320 -0.001 0.000 0.304 64 A C 0.071 177.720 177.584 0.109 0.000 1.064 64 A CA -0.300 51.751 52.037 0.024 0.000 0.727 64 A CB 0.992 19.820 19.000 -0.287 0.000 1.284 64 A HN 1.122 nan 8.150 nan 0.000 0.415 65 S N 1.996 117.756 115.700 0.100 0.000 2.576 65 S HA 0.238 4.707 4.470 -0.001 0.000 0.272 65 S C -1.605 173.051 174.600 0.095 0.000 1.352 65 S CA -0.173 58.074 58.200 0.078 0.000 1.021 65 S CB 0.172 63.409 63.200 0.062 0.000 0.887 65 S HN 0.426 nan 8.310 nan 0.000 0.542 66 P HA -0.161 nan 4.420 nan 0.000 0.216 66 P C 1.559 178.905 177.300 0.075 0.000 1.157 66 P CA 2.296 65.426 63.100 0.051 0.000 0.880 66 P CB -0.361 31.342 31.700 0.005 0.000 0.791 67 A N -0.855 122.003 122.820 0.063 0.000 2.015 67 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 67 A C 2.118 179.749 177.584 0.077 0.000 1.163 67 A CA 1.356 53.431 52.037 0.064 0.000 0.646 67 A CB -0.823 18.210 19.000 0.054 0.000 0.806 67 A HN 0.140 nan 8.150 nan 0.000 0.448 68 Q N -2.617 117.234 119.800 0.085 0.000 2.356 68 Q HA -0.023 4.317 4.340 -0.001 0.000 0.205 68 Q C 1.438 177.394 176.000 -0.073 0.000 0.901 68 Q CA -0.005 55.829 55.803 0.051 0.000 0.938 68 Q CB -0.174 28.650 28.738 0.143 0.000 1.081 68 Q HN 0.886 nan 8.270 nan 0.000 0.517 69 W N 2.476 123.683 121.300 -0.154 0.000 2.335 69 W HA -0.197 4.463 4.660 -0.001 0.000 0.311 69 W C 1.712 178.101 176.519 -0.217 0.000 1.213 69 W CA 1.810 59.033 57.345 -0.203 0.000 1.274 69 W CB 0.242 29.626 29.460 -0.127 0.000 1.148 69 W HN 0.167 nan 8.180 nan 0.000 0.498 70 E N -0.459 119.826 120.200 0.141 0.000 2.106 70 E HA -0.268 4.081 4.350 -0.001 0.000 0.192 70 E C 1.875 178.358 176.600 -0.195 0.000 0.984 70 E CA 1.321 57.739 56.400 0.030 0.000 0.806 70 E CB -0.494 29.286 29.700 0.133 0.000 0.750 70 E HN 0.239 nan 8.360 nan 0.000 0.458 71 N N 1.094 119.695 118.700 -0.165 0.000 2.043 71 N HA -0.171 4.569 4.740 -0.001 0.000 0.193 71 N C 1.687 176.977 175.510 -0.368 0.000 1.037 71 N CA 1.833 54.788 53.050 -0.157 0.000 0.851 71 N CB -0.253 38.227 38.487 -0.013 0.000 1.027 71 N HN 0.121 nan 8.380 nan 0.000 0.422 72 A N 0.495 122.855 122.820 -0.768 0.000 1.883 72 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 72 A C 2.291 179.352 177.584 -0.872 0.000 1.186 72 A CA 1.955 53.201 52.037 -1.318 0.000 0.624 72 A CB -0.746 17.160 19.000 -1.823 0.000 0.822 72 A HN 0.390 nan 8.150 nan 0.000 0.444 73 R N 0.101 120.081 120.500 -0.866 0.000 2.096 73 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 73 R C 2.001 178.051 176.300 -0.417 0.000 1.127 73 R CA 2.169 57.820 56.100 -0.749 0.000 0.968 73 R CB -0.384 29.267 30.300 -1.082 0.000 0.861 73 R HN 0.390 nan 8.270 nan 0.000 0.440 74 K N 0.385 120.588 120.400 -0.329 0.000 2.097 74 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 74 K C 1.829 178.341 176.600 -0.147 0.000 1.050 74 K CA 1.762 57.939 56.287 -0.182 0.000 0.938 74 K CB 0.018 32.446 32.500 -0.120 0.000 0.718 74 K HN 0.396 nan 8.250 nan 0.000 0.442 75 Q N -0.516 119.183 119.800 -0.168 0.000 2.331 75 Q HA 0.110 4.449 4.340 -0.001 0.000 0.203 75 Q C -0.165 175.790 176.000 -0.076 0.000 0.944 75 Q CA 0.281 56.041 55.803 -0.071 0.000 0.892 75 Q CB 0.252 29.019 28.738 0.048 0.000 0.983 75 Q HN 0.221 nan 8.270 nan 0.000 0.482 76 L N 1.642 122.767 121.223 -0.163 0.000 2.322 76 L HA 0.373 4.713 4.340 -0.001 0.000 0.279 76 L C -2.201 174.599 176.870 -0.116 0.000 1.036 76 L CA -2.429 52.332 54.840 -0.132 0.000 0.807 76 L CB 0.888 42.822 42.059 -0.208 0.000 1.226 76 L HN -0.159 nan 8.230 nan 0.000 0.433 77 P HA -0.038 nan 4.420 nan 0.000 0.266 77 P C 0.260 177.510 177.300 -0.083 0.000 1.186 77 P CA 0.096 63.155 63.100 -0.067 0.000 0.767 77 P CB 0.514 32.184 31.700 -0.050 0.000 0.820 78 E N 1.485 121.643 120.200 -0.070 0.000 2.160 78 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 78 E C 1.039 177.602 176.600 -0.062 0.000 0.991 78 E CA 1.374 57.733 56.400 -0.067 0.000 0.810 78 E CB -0.140 29.531 29.700 -0.048 0.000 0.742 78 E HN 0.631 nan 8.360 nan 0.000 0.466 79 D N 0.267 120.633 120.400 -0.056 0.000 2.349 79 D HA -0.054 4.585 4.640 -0.001 0.000 0.224 79 D C 0.639 176.901 176.300 -0.063 0.000 1.029 79 D CA 0.175 54.144 54.000 -0.051 0.000 0.879 79 D CB -0.054 40.721 40.800 -0.042 0.000 0.906 79 D HN 0.137 nan 8.370 nan 0.000 0.528 80 I N 1.344 121.867 120.570 -0.078 0.000 2.325 80 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 80 I C 0.785 176.832 176.117 -0.117 0.000 1.019 80 I CA -0.828 60.414 61.300 -0.097 0.000 1.302 80 I CB 1.084 39.027 38.000 -0.096 0.000 1.401 80 I HN -0.213 nan 8.210 nan 0.000 0.485 81 R N 5.798 126.227 120.500 -0.118 0.000 2.438 81 R HA 0.460 4.800 4.340 -0.001 0.000 0.287 81 R C -1.342 174.887 176.300 -0.119 0.000 1.077 81 R CA -0.277 55.764 56.100 -0.099 0.000 1.034 81 R CB 0.938 31.183 30.300 -0.092 0.000 0.993 81 R HN 0.450 nan 8.270 nan 0.000 0.459 82 V N 6.214 126.066 119.914 -0.104 0.000 2.444 82 V HA 0.361 4.480 4.120 -0.001 0.000 0.294 82 V C -0.357 175.835 176.094 0.164 0.000 1.022 82 V CA -0.688 61.510 62.300 -0.170 0.000 0.850 82 V CB 1.498 32.963 31.823 -0.596 0.000 0.992 82 V HN 0.672 nan 8.190 nan 0.000 0.426 83 V N 1.437 121.485 119.914 0.223 0.000 2.864 83 V HA 0.704 4.824 4.120 -0.001 0.000 0.314 83 V C -0.155 176.176 176.094 0.396 0.000 1.073 83 V CA -0.690 61.833 62.300 0.371 0.000 0.956 83 V CB 1.890 33.871 31.823 0.263 0.000 1.023 83 V HN 0.889 nan 8.190 nan 0.000 0.435 89 D N -0.122 120.466 120.400 0.313 0.000 2.759 89 D HA 0.323 4.963 4.640 -0.001 0.000 0.321 89 D C -0.924 175.581 176.300 0.341 0.000 1.267 89 D CA -0.091 54.137 54.000 0.380 0.000 0.933 89 D CB 1.335 42.550 40.800 0.692 0.000 1.431 89 D HN -0.066 nan 8.370 nan 0.000 0.504 90 S N 0.006 115.734 115.700 0.048 0.000 2.312 90 S HA 0.390 4.859 4.470 -0.001 0.000 0.211 90 S C -0.966 173.531 174.600 -0.171 0.000 1.315 90 S CA -0.795 57.328 58.200 -0.128 0.000 1.267 90 S CB -0.682 62.258 63.200 -0.434 0.000 1.072 90 S HN 0.361 nan 8.310 nan 0.000 0.490 91 W N 0.851 122.499 121.300 0.580 0.000 2.149 91 W HA 0.532 5.192 4.660 -0.000 0.000 0.291 91 W C 0.026 176.874 176.519 0.548 0.000 0.875 91 W CA -1.210 56.464 57.345 0.548 0.000 1.885 91 W CB -0.032 29.811 29.460 0.639 0.000 2.062 91 W HN 0.286 nan 8.180 nan 0.000 0.391 92 F N 0.853 120.990 119.950 0.312 0.000 2.451 92 F HA -0.089 4.438 4.527 -0.001 0.000 0.299 92 F C 2.461 178.348 175.800 0.145 0.000 1.101 92 F CA 0.569 58.681 58.000 0.187 0.000 1.436 92 F CB -0.577 38.523 39.000 0.167 0.000 1.074 92 F HN 0.143 nan 8.300 nan 0.000 0.553 93 R N 0.946 121.645 120.500 0.332 0.000 2.127 93 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 93 R C 1.404 177.810 176.300 0.176 0.000 1.134 93 R CA 1.971 58.174 56.100 0.171 0.000 0.975 93 R CB -0.617 29.758 30.300 0.125 0.000 0.865 93 R HN 0.112 nan 8.270 nan 0.000 0.447 94 D N -1.929 118.644 120.400 0.289 0.000 2.394 94 D HA 0.040 4.679 4.640 -0.001 0.000 0.226 94 D C 1.542 177.826 176.300 -0.027 0.000 0.990 94 D CA 1.403 55.558 54.000 0.259 0.000 0.902 94 D CB 0.154 41.338 40.800 0.640 0.000 1.038 94 D HN 0.329 nan 8.370 nan 0.000 0.499 95 S N -0.281 115.319 115.700 -0.166 0.000 2.503 95 S HA 0.240 4.710 4.470 -0.001 0.000 0.217 95 S C 1.330 175.702 174.600 -0.380 0.000 0.999 95 S CA -0.045 57.845 58.200 -0.518 0.000 0.914 95 S CB 0.138 63.011 63.200 -0.545 0.000 0.782 95 S HN 0.126 nan 8.310 nan 0.000 0.520 96 G N 2.625 111.239 108.800 -0.309 0.000 2.588 96 G HA2 0.540 4.500 3.960 -0.001 0.000 0.281 96 G HA3 0.540 4.500 3.960 -0.001 0.000 0.281 96 G C -2.896 171.840 174.900 -0.272 0.000 1.236 96 G CA -1.659 43.206 45.100 -0.393 0.000 0.969 96 G HN 0.262 nan 8.290 nan 0.000 0.504 97 P HA 0.244 nan 4.420 nan 0.000 0.282 97 P C -0.476 176.595 177.300 -0.382 0.000 1.249 97 P CA -0.209 62.599 63.100 -0.487 0.000 0.806 97 P CB 1.267 32.471 31.700 -0.826 0.000 0.984 98 T N 3.468 117.884 114.554 -0.229 0.000 2.723 98 T HA 0.325 4.674 4.350 -0.001 0.000 0.297 98 T C 0.087 174.695 174.700 -0.154 0.000 0.925 98 T CA 0.119 62.206 62.100 -0.023 0.000 1.030 98 T CB -0.793 68.257 68.868 0.303 0.000 0.905 98 T HN 0.120 nan 8.240 nan 0.000 0.502 99 F N 3.994 123.939 119.950 -0.008 0.000 2.429 99 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 99 F C 0.872 176.657 175.800 -0.024 0.000 1.109 99 F CA -0.885 57.100 58.000 -0.025 0.000 1.232 99 F CB 0.592 39.589 39.000 -0.004 0.000 1.157 99 F HN 0.428 nan 8.300 nan 0.000 0.564 100 I N 1.122 121.783 120.570 0.152 0.000 2.865 100 I HA 0.858 5.028 4.170 -0.001 0.000 0.302 100 I C -1.187 175.004 176.117 0.123 0.000 1.140 100 I CA -1.297 60.034 61.300 0.053 0.000 1.021 100 I CB 2.102 40.105 38.000 0.005 0.000 1.233 100 I HN 0.410 nan 8.210 nan 0.000 0.427 101 V N 1.943 121.829 119.914 -0.045 0.000 3.102 101 V HA 0.837 4.956 4.120 -0.001 0.000 0.312 101 V C -0.719 175.306 176.094 -0.115 0.000 1.135 101 V CA -0.768 61.514 62.300 -0.029 0.000 1.022 101 V CB 2.024 33.752 31.823 -0.158 0.000 1.056 101 V HN 1.152 nan 8.190 nan 0.000 0.436 102 R N 0.888 121.329 120.500 -0.099 0.000 2.836 102 R HA 0.706 5.046 4.340 -0.001 0.000 0.269 102 R C -1.264 175.041 176.300 0.008 0.000 1.010 102 R CA -1.100 54.949 56.100 -0.085 0.000 0.930 102 R CB 1.783 31.846 30.300 -0.396 0.000 1.218 102 R HN 0.741 nan 8.270 nan 0.000 0.473 103 K N 2.220 122.653 120.400 0.056 0.000 2.264 103 K HA 0.359 4.679 4.320 -0.001 0.000 0.277 103 K C -0.778 175.823 176.600 0.002 0.000 1.067 103 K CA -0.647 55.666 56.287 0.042 0.000 0.900 103 K CB 1.911 34.449 32.500 0.063 0.000 1.124 103 K HN 0.680 nan 8.250 nan 0.000 0.469 113 R N 0.829 121.351 120.500 0.036 0.000 2.854 113 R HA 0.397 4.737 4.340 -0.001 0.000 0.271 113 R C -0.389 175.961 176.300 0.085 0.000 0.996 113 R CA -0.552 55.581 56.100 0.055 0.000 0.961 113 R CB 0.756 31.090 30.300 0.058 0.000 1.182 113 R HN 0.686 nan 8.270 nan 0.000 0.479 114 N N -0.170 118.579 118.700 0.082 0.000 2.203 114 N HA 0.257 4.996 4.740 -0.001 0.000 0.207 114 N C -0.220 175.382 175.510 0.153 0.000 1.130 114 N CA 0.001 53.092 53.050 0.068 0.000 0.861 114 N CB 0.973 39.476 38.487 0.027 0.000 1.005 114 N HN 0.327 nan 8.380 nan 0.000 0.507 115 I N 0.179 120.878 120.570 0.214 0.000 2.828 115 I HA 0.721 4.891 4.170 -0.001 0.000 0.302 115 I C -1.608 174.653 176.117 0.239 0.000 1.101 115 I CA -0.781 60.662 61.300 0.239 0.000 1.031 115 I CB 1.802 39.893 38.000 0.152 0.000 1.231 115 I HN -0.129 nan 8.210 nan 0.000 0.427 116 A N 3.793 126.727 122.820 0.190 0.000 2.602 116 A HA 0.889 5.209 4.320 -0.001 0.000 0.290 116 A C -1.065 176.548 177.584 0.048 0.000 1.114 116 A CA -0.350 51.715 52.037 0.046 0.000 0.683 116 A CB 1.512 20.456 19.000 -0.094 0.000 1.281 116 A HN 0.867 nan 8.150 nan 0.000 0.416 117 G N -0.185 108.547 108.800 -0.114 0.000 2.495 117 G HA2 0.591 4.550 3.960 -0.001 0.000 0.318 117 G HA3 0.591 4.550 3.960 -0.001 0.000 0.318 117 G C -0.923 173.796 174.900 -0.300 0.000 1.257 117 G CA -0.530 44.340 45.100 -0.383 0.000 0.962 117 G HN 0.649 nan 8.290 nan 0.000 0.483 118 I N 1.428 121.751 120.570 -0.412 0.000 2.331 118 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 118 I C -0.655 175.059 176.117 -0.671 0.000 0.998 118 I CA -0.525 60.444 61.300 -0.551 0.000 1.267 118 I CB 1.885 39.333 38.000 -0.920 0.000 1.386 118 I HN 0.294 nan 8.210 nan 0.000 0.476 119 D N 7.218 127.319 120.400 -0.499 0.000 2.485 119 D HA 0.226 4.866 4.640 -0.001 0.000 0.229 119 D C -0.818 175.337 176.300 -0.241 0.000 1.101 119 D CA -0.417 53.381 54.000 -0.336 0.000 0.906 119 D CB 0.369 41.044 40.800 -0.209 0.000 1.019 119 D HN 0.196 nan 8.370 nan 0.000 0.516 120 W N 1.895 123.161 121.300 -0.056 0.000 2.129 120 W HA 0.257 4.916 4.660 -0.001 0.000 0.349 120 W C 1.419 177.942 176.519 0.007 0.000 1.279 120 W CA -0.769 56.555 57.345 -0.035 0.000 1.306 120 W CB 0.295 29.710 29.460 -0.075 0.000 1.140 120 W HN 0.239 nan 8.180 nan 0.000 0.613 121 N N 0.581 119.458 118.700 0.295 0.000 2.444 121 N HA 0.288 5.028 4.740 -0.001 0.000 0.255 121 N C -1.432 174.202 175.510 0.206 0.000 1.255 121 N CA -0.430 52.745 53.050 0.208 0.000 0.933 121 N CB 0.492 39.077 38.487 0.164 0.000 1.143 121 N HN 0.323 nan 8.380 nan 0.000 0.453 122 F N 1.280 121.209 119.950 -0.034 0.000 2.591 122 F HA 0.331 4.858 4.527 -0.001 0.000 0.309 122 F C -0.718 174.866 175.800 -0.359 0.000 1.098 122 F CA -0.795 57.080 58.000 -0.209 0.000 0.937 122 F CB 1.359 40.255 39.000 -0.173 0.000 1.250 122 F HN 0.676 nan 8.300 nan 0.000 0.447 123 N N 3.329 121.168 118.700 -1.435 0.000 2.475 123 N HA 0.422 5.162 4.740 -0.001 0.000 0.272 123 N C -0.360 173.758 175.510 -2.321 0.000 1.482 123 N CA -0.089 51.885 53.050 -1.793 0.000 0.863 123 N CB 1.145 39.108 38.487 -0.873 0.000 1.400 123 N HN 0.986 nan 8.380 nan 0.000 0.489 124 A N 0.800 122.007 122.820 -2.688 0.000 2.687 124 A HA -0.199 4.121 4.320 -0.001 0.000 0.299 124 A C 0.584 177.603 177.584 -0.942 0.000 1.497 124 A CA 0.807 51.759 52.037 -1.808 0.000 0.751 124 A CB -2.535 15.807 19.000 -1.096 0.000 1.048 124 A HN 0.744 nan 8.150 nan 0.000 0.464 125 W N -3.294 117.466 121.300 -0.901 0.000 5.158 125 W HA -0.138 4.522 4.660 -0.001 0.000 0.393 125 W C 1.180 177.416 176.519 -0.472 0.000 1.508 125 W CA 0.940 57.959 57.345 -0.542 0.000 0.901 125 W CB -2.139 27.059 29.460 -0.437 0.000 2.676 125 W HN 2.432 nan 8.180 nan 0.000 1.392 126 G N -1.740 106.817 108.800 -0.404 0.000 2.273 126 G HA2 0.345 4.305 3.960 -0.001 0.000 0.162 126 G HA3 0.345 4.305 3.960 -0.001 0.000 0.162 126 G C 0.768 175.488 174.900 -0.301 0.000 1.006 126 G CA 0.535 45.466 45.100 -0.282 0.000 0.704 126 G HN 1.630 nan 8.290 nan 0.000 0.487 127 G N -0.198 108.289 108.800 -0.522 0.000 2.584 127 G HA2 0.252 4.211 3.960 -0.001 0.000 0.229 127 G HA3 0.252 4.211 3.960 -0.001 0.000 0.229 127 G C 1.304 176.195 174.900 -0.015 0.000 1.320 127 G CA 1.594 46.445 45.100 -0.415 0.000 0.891 127 G HN 1.806 nan 8.290 nan 0.000 0.573 128 A N -0.586 122.368 122.820 0.222 0.000 1.933 128 A HA 0.006 4.326 4.320 -0.001 0.000 0.218 128 A C 2.090 179.742 177.584 0.114 0.000 1.175 128 A CA 2.472 54.655 52.037 0.244 0.000 0.628 128 A CB -0.457 18.653 19.000 0.183 0.000 0.814 128 A HN 0.781 nan 8.150 nan 0.000 0.444 129 N N -1.665 117.066 118.700 0.052 0.000 2.402 129 N HA 0.027 4.767 4.740 -0.001 0.000 0.174 129 N C 0.470 175.977 175.510 -0.004 0.000 1.027 129 N CA 0.870 53.933 53.050 0.022 0.000 0.891 129 N CB 0.229 38.722 38.487 0.011 0.000 1.016 129 N HN 0.281 nan 8.380 nan 0.000 0.439 130 D N -0.899 119.481 120.400 -0.034 0.000 2.500 130 D HA 0.194 4.834 4.640 -0.001 0.000 0.217 130 D C 0.459 176.703 176.300 -0.094 0.000 1.159 130 D CA -0.072 53.890 54.000 -0.063 0.000 0.828 130 D CB 0.432 41.186 40.800 -0.075 0.000 1.039 130 D HN 0.128 nan 8.370 nan 0.000 0.512 131 G N -0.684 108.050 108.800 -0.109 0.000 2.588 131 G HA2 0.195 4.154 3.960 -0.001 0.000 0.281 131 G HA3 0.195 4.154 3.960 -0.001 0.000 0.281 131 G C 1.052 175.896 174.900 -0.094 0.000 1.236 131 G CA -0.293 44.702 45.100 -0.176 0.000 0.969 131 G HN 0.272 nan 8.290 nan 0.000 0.504 132 C N -1.162 118.068 119.300 -0.117 0.000 2.533 132 C HA 0.347 4.807 4.460 -0.001 0.000 0.272 132 C C 0.112 175.164 174.990 0.102 0.000 1.371 132 C CA 0.045 59.020 59.018 -0.072 0.000 1.758 132 C CB -1.972 25.679 27.740 -0.147 0.000 1.972 132 C HN 0.581 nan 8.230 nan 0.000 0.522 133 Y N -2.611 117.838 120.300 0.247 0.000 2.670 133 Y HA 0.398 4.947 4.550 -0.001 0.000 0.334 133 Y C 0.285 176.399 175.900 0.356 0.000 1.185 133 Y CA -1.105 57.155 58.100 0.266 0.000 1.053 133 Y CB 0.083 38.720 38.460 0.295 0.000 1.298 133 Y HN -0.194 nan 8.280 nan 0.000 0.459 134 N N -0.333 118.666 118.700 0.498 0.000 2.416 134 N HA -0.054 4.685 4.740 -0.001 0.000 0.177 134 N C -0.911 174.733 175.510 0.223 0.000 1.036 134 N CA 0.734 53.990 53.050 0.344 0.000 0.901 134 N CB 0.409 39.000 38.487 0.174 0.000 0.976 134 N HN 0.545 nan 8.380 nan 0.000 0.444 135 D N -0.286 120.313 120.400 0.332 0.000 2.620 135 D HA 0.127 4.767 4.640 -0.001 0.000 0.252 135 D C -1.090 175.433 176.300 0.372 0.000 1.207 135 D CA -0.881 53.155 54.000 0.059 0.000 0.884 135 D CB 0.532 41.326 40.800 -0.010 0.000 1.262 135 D HN 0.229 nan 8.370 nan 0.000 0.552 136 W N 3.170 124.613 121.300 0.239 0.000 2.506 136 W HA 0.258 4.918 4.660 -0.001 0.000 0.394 136 W C 1.030 177.670 176.519 0.203 0.000 0.920 136 W CA -0.165 57.382 57.345 0.336 0.000 2.221 136 W CB -0.766 28.906 29.460 0.352 0.000 1.197 136 W HN 0.227 nan 8.180 nan 0.000 0.627 137 S N -0.388 115.297 115.700 -0.026 0.000 2.383 137 S HA -0.252 4.217 4.470 -0.001 0.000 0.227 137 S C 1.380 176.023 174.600 0.072 0.000 1.026 137 S CA 1.784 59.947 58.200 -0.061 0.000 0.981 137 S CB -0.914 62.171 63.200 -0.193 0.000 0.818 137 S HN 0.573 nan 8.310 nan 0.000 0.472 138 H N 1.500 120.650 119.070 0.133 0.000 2.326 138 H HA 0.015 4.571 4.556 -0.001 0.000 0.301 138 H C 1.800 177.210 175.328 0.137 0.000 1.081 138 H CA 1.157 57.277 56.048 0.120 0.000 1.334 138 H CB -0.138 29.697 29.762 0.122 0.000 1.385 138 H HN 0.356 nan 8.280 nan 0.000 0.504 139 D N 0.784 121.390 120.400 0.343 0.000 2.182 139 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 139 D C 2.094 178.449 176.300 0.093 0.000 0.986 139 D CA 0.700 54.821 54.000 0.201 0.000 0.847 139 D CB -0.258 40.723 40.800 0.301 0.000 0.942 139 D HN 0.346 nan 8.370 nan 0.000 0.467 140 L N 0.027 121.395 121.223 0.241 0.000 2.187 140 L HA -0.133 4.207 4.340 -0.001 0.000 0.213 140 L C 2.109 179.022 176.870 0.072 0.000 1.100 140 L CA 0.670 55.628 54.840 0.195 0.000 0.765 140 L CB -0.141 42.064 42.059 0.244 0.000 0.904 140 L HN 0.067 nan 8.230 nan 0.000 0.437 141 L N -2.190 119.069 121.223 0.060 0.000 2.585 141 L HA 0.002 4.342 4.340 -0.001 0.000 0.226 141 L C 2.228 179.063 176.870 -0.057 0.000 1.113 141 L CA -0.289 54.558 54.840 0.011 0.000 0.876 141 L CB -0.018 42.070 42.059 0.047 0.000 1.072 141 L HN -0.023 nan 8.230 nan 0.000 0.468 142 V N -0.322 119.533 119.914 -0.099 0.000 2.287 142 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 142 V C 2.577 178.488 176.094 -0.305 0.000 1.053 142 V CA 2.225 64.395 62.300 -0.216 0.000 1.027 142 V CB -0.340 31.279 31.823 -0.340 0.000 0.646 142 V HN 0.402 nan 8.190 nan 0.000 0.447 143 S N -0.017 115.506 115.700 -0.295 0.000 2.368 143 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 143 S C 2.014 176.444 174.600 -0.284 0.000 1.029 143 S CA 1.774 59.772 58.200 -0.337 0.000 0.988 143 S CB -0.335 62.687 63.200 -0.297 0.000 0.838 143 S HN 0.757 nan 8.310 nan 0.000 0.462 144 R N 1.258 121.641 120.500 -0.194 0.000 2.236 144 R HA 0.134 4.473 4.340 -0.001 0.000 0.208 144 R C 1.693 177.914 176.300 -0.132 0.000 1.036 144 R CA 0.947 56.953 56.100 -0.155 0.000 1.001 144 R CB -0.205 30.032 30.300 -0.106 0.000 0.896 144 R HN 0.238 nan 8.270 nan 0.000 0.464 145 K N 0.974 121.297 120.400 -0.129 0.000 2.062 145 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 145 K C 2.078 178.603 176.600 -0.126 0.000 1.051 145 K CA 1.207 57.439 56.287 -0.092 0.000 0.941 145 K CB -0.083 32.385 32.500 -0.053 0.000 0.719 145 K HN 0.127 nan 8.250 nan 0.000 0.440 146 I N 1.293 121.711 120.570 -0.254 0.000 2.179 146 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 146 I C 2.162 178.098 176.117 -0.301 0.000 1.088 146 I CA 1.367 62.403 61.300 -0.440 0.000 1.357 146 I CB -0.240 37.275 38.000 -0.808 0.000 1.051 146 I HN 0.128 nan 8.210 nan 0.000 0.409 147 L N 0.284 121.354 121.223 -0.255 0.000 2.141 147 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 147 L C 2.791 179.621 176.870 -0.067 0.000 1.094 147 L CA 1.095 55.848 54.840 -0.146 0.000 0.763 147 L CB -0.651 41.291 42.059 -0.196 0.000 0.908 147 L HN 0.233 nan 8.230 nan 0.000 0.437 148 A N 0.046 122.823 122.820 -0.073 0.000 1.898 148 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 148 A C 2.195 179.785 177.584 0.010 0.000 1.181 148 A CA 1.396 53.413 52.037 -0.033 0.000 0.620 148 A CB -0.627 18.351 19.000 -0.036 0.000 0.819 148 A HN 0.306 nan 8.150 nan 0.000 0.442 149 L N -0.358 120.883 121.223 0.031 0.000 2.042 149 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 149 L C 1.904 178.857 176.870 0.139 0.000 1.076 149 L CA 2.623 57.525 54.840 0.103 0.000 0.749 149 L CB -0.417 41.749 42.059 0.179 0.000 0.893 149 L HN 0.384 nan 8.230 nan 0.000 0.432 150 E N -0.248 120.043 120.200 0.151 0.000 2.479 150 E HA 0.081 4.431 4.350 -0.001 0.000 0.193 150 E C 0.176 176.843 176.600 0.111 0.000 1.049 150 E CA 0.018 56.530 56.400 0.187 0.000 0.870 150 E CB 0.018 29.894 29.700 0.294 0.000 0.944 150 E HN 0.324 nan 8.360 nan 0.000 0.492 151 R N 0.124 120.663 120.500 0.066 0.000 3.333 151 R HA -0.191 4.149 4.340 -0.001 0.000 0.256 151 R C -0.719 175.603 176.300 0.037 0.000 1.010 151 R CA 0.522 56.643 56.100 0.035 0.000 0.680 151 R CB -2.272 28.049 30.300 0.034 0.000 1.102 151 R HN 0.233 nan 8.270 nan 0.000 0.440 152 I N 0.816 121.411 120.570 0.042 0.000 2.404 152 I HA 0.307 4.476 4.170 -0.001 0.000 0.293 152 I C -1.861 174.239 176.117 -0.029 0.000 0.992 152 I CA -2.641 58.688 61.300 0.049 0.000 1.149 152 I CB 1.765 39.859 38.000 0.157 0.000 1.315 152 I HN -0.176 nan 8.210 nan 0.000 0.446 153 P HA 0.088 nan 4.420 nan 0.000 0.267 153 P C -0.946 176.211 177.300 -0.239 0.000 1.200 153 P CA -0.214 62.780 63.100 -0.176 0.000 0.772 153 P CB 0.462 32.027 31.700 -0.224 0.000 0.855 154 R N 2.566 122.888 120.500 -0.296 0.000 2.494 154 R HA 0.485 4.825 4.340 -0.001 0.000 0.305 154 R C -1.277 174.815 176.300 -0.347 0.000 0.959 154 R CA -0.550 55.389 56.100 -0.269 0.000 0.864 154 R CB 0.436 30.615 30.300 -0.201 0.000 1.159 154 R HN 0.272 nan 8.270 nan 0.000 0.446 155 F N 2.840 122.663 119.950 -0.213 0.000 2.388 155 F HA 0.283 4.809 4.527 -0.001 0.000 0.358 155 F C 0.493 176.205 175.800 -0.146 0.000 1.122 155 F CA -0.344 57.569 58.000 -0.145 0.000 1.056 155 F CB 1.850 40.776 39.000 -0.123 0.000 1.155 155 F HN 0.402 nan 8.300 nan 0.000 0.461 156 Q N 3.407 123.245 119.800 0.063 0.000 2.235 156 Q HA 0.223 4.562 4.340 -0.001 0.000 0.250 156 Q C -1.240 174.763 176.000 0.006 0.000 0.909 156 Q CA -0.518 55.280 55.803 -0.008 0.000 0.910 156 Q CB 0.927 29.653 28.738 -0.019 0.000 1.223 156 Q HN 0.602 nan 8.270 nan 0.000 0.432 157 H N 1.456 120.454 119.070 -0.120 0.000 2.600 157 H HA 0.284 4.840 4.556 -0.001 0.000 0.357 157 H C -0.679 174.654 175.328 0.008 0.000 1.106 157 H CA -0.275 55.700 56.048 -0.121 0.000 1.193 157 H CB 1.710 31.305 29.762 -0.278 0.000 1.594 157 H HN 0.891 nan 8.280 nan 0.000 0.526 161 L N 5.593 126.699 121.223 -0.194 0.000 2.556 161 L HA 0.604 4.944 4.340 -0.001 0.000 0.257 161 L C -1.607 175.055 176.870 -0.347 0.000 0.955 161 L CA -0.025 54.536 54.840 -0.465 0.000 0.850 161 L CB 2.459 43.839 42.059 -1.132 0.000 1.398 161 L HN 0.508 nan 8.230 nan 0.000 0.412 162 E N 1.190 121.208 120.200 -0.303 0.000 2.238 162 E HA 0.539 4.889 4.350 -0.001 0.000 0.267 162 E C 0.617 177.067 176.600 -0.249 0.000 0.887 162 E CA -0.002 56.327 56.400 -0.118 0.000 0.769 162 E CB 1.790 31.568 29.700 0.130 0.000 1.187 162 E HN 0.692 nan 8.360 nan 0.000 0.416 163 G N 1.866 110.607 108.800 -0.098 0.000 2.450 163 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 163 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 163 G C 1.256 176.048 174.900 -0.181 0.000 1.130 163 G CA 0.725 45.776 45.100 -0.082 0.000 0.760 163 G HN 0.636 nan 8.290 nan 0.000 0.557 164 G N 0.391 109.050 108.800 -0.236 0.000 2.559 164 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.216 164 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.216 164 G C 1.877 176.336 174.900 -0.735 0.000 1.126 164 G CA 1.389 46.260 45.100 -0.380 0.000 0.778 164 G HN 0.703 nan 8.290 nan 0.000 0.543 165 S N -0.237 115.001 115.700 -0.770 0.000 2.575 165 S HA 0.338 4.808 4.470 -0.001 0.000 0.215 165 S C 0.730 175.136 174.600 -0.323 0.000 0.966 165 S CA -0.438 57.452 58.200 -0.517 0.000 0.911 165 S CB -0.368 62.609 63.200 -0.371 0.000 0.780 165 S HN 0.476 nan 8.310 nan 0.000 0.514 166 I N -1.171 119.210 120.570 -0.315 0.000 2.608 166 I HA 0.678 4.848 4.170 -0.001 0.000 0.295 166 I C -1.021 174.996 176.117 -0.166 0.000 1.049 166 I CA -0.965 60.215 61.300 -0.200 0.000 1.063 166 I CB 1.643 39.545 38.000 -0.162 0.000 1.248 166 I HN -0.067 nan 8.210 nan 0.000 0.424 167 H N 3.979 123.054 119.070 0.008 0.000 2.717 167 H HA 0.779 5.335 4.556 -0.001 0.000 0.366 167 H C -1.036 174.414 175.328 0.204 0.000 1.132 167 H CA -0.553 55.556 56.048 0.102 0.000 1.180 167 H CB 2.701 32.503 29.762 0.067 0.000 1.678 167 H HN 0.689 nan 8.280 nan 0.000 0.537 168 V N 0.158 120.288 119.914 0.361 0.000 3.040 168 V HA 0.391 4.510 4.120 -0.001 0.000 0.312 168 V C 0.286 176.298 176.094 -0.137 0.000 1.115 168 V CA -0.896 61.486 62.300 0.137 0.000 0.998 168 V CB 2.394 34.239 31.823 0.036 0.000 1.042 168 V HN 0.805 nan 8.190 nan 0.000 0.433 169 D N 0.400 120.500 120.400 -0.501 0.000 2.369 169 D HA 0.219 4.859 4.640 -0.001 0.000 0.211 169 D C 1.392 177.546 176.300 -0.243 0.000 1.077 169 D CA 0.573 54.212 54.000 -0.601 0.000 0.842 169 D CB 0.348 40.514 40.800 -1.057 0.000 0.947 169 D HN 1.775 nan 8.370 nan 0.000 0.509 170 G N 0.741 109.424 108.800 -0.194 0.000 2.187 170 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.261 170 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.261 170 G C 0.360 175.220 174.900 -0.066 0.000 1.000 170 G CA 0.486 45.549 45.100 -0.062 0.000 0.718 170 G HN 0.491 nan 8.290 nan 0.000 0.519 171 E N -0.945 119.193 120.200 -0.103 0.000 2.995 171 E HA 0.432 4.781 4.350 -0.001 0.000 0.203 171 E C 1.416 177.949 176.600 -0.112 0.000 0.980 171 E CA 0.144 56.484 56.400 -0.098 0.000 1.172 171 E CB 0.341 30.004 29.700 -0.061 0.000 1.088 171 E HN 1.213 nan 8.360 nan 0.000 0.463 172 G N 1.117 109.845 108.800 -0.119 0.000 2.195 172 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 172 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 172 G C 0.485 175.290 174.900 -0.159 0.000 0.984 172 G CA 0.319 45.349 45.100 -0.116 0.000 0.633 172 G HN 0.257 nan 8.290 nan 0.000 0.525 173 T N 0.194 114.648 114.554 -0.168 0.000 2.902 173 T HA 0.555 4.904 4.350 -0.001 0.000 0.283 173 T C -0.309 174.320 174.700 -0.119 0.000 1.009 173 T CA 0.195 62.205 62.100 -0.151 0.000 1.051 173 T CB 2.370 71.213 68.868 -0.041 0.000 0.999 173 T HN 0.850 nan 8.240 nan 0.000 0.474 174 C N 4.399 123.587 119.300 -0.186 0.000 2.396 174 C HA 0.771 5.230 4.460 -0.001 0.000 0.321 174 C C -0.857 174.136 174.990 0.006 0.000 1.233 174 C CA -0.910 58.056 59.018 -0.087 0.000 1.440 174 C CB -0.450 27.121 27.740 -0.282 0.000 2.110 174 C HN 0.876 nan 8.230 nan 0.000 0.473 175 L N 8.304 129.591 121.223 0.107 0.000 2.296 175 L HA 0.886 5.226 4.340 -0.001 0.000 0.286 175 L C -0.210 176.606 176.870 -0.091 0.000 1.023 175 L CA 0.166 54.997 54.840 -0.015 0.000 0.812 175 L CB 1.527 43.511 42.059 -0.124 0.000 1.223 175 L HN 0.745 nan 8.230 nan 0.000 0.421 176 V N 0.884 120.673 119.914 -0.209 0.000 3.206 176 V HA 0.862 4.982 4.120 -0.001 0.000 0.305 176 V C -0.399 175.601 176.094 -0.157 0.000 1.257 176 V CA -0.124 62.007 62.300 -0.281 0.000 1.057 176 V CB 1.738 33.197 31.823 -0.607 0.000 1.075 176 V HN 0.877 nan 8.190 nan 0.000 0.443 177 T N -2.255 112.261 114.554 -0.064 0.000 2.888 177 T HA 0.560 4.910 4.350 -0.001 0.000 0.284 177 T C 0.466 175.311 174.700 0.242 0.000 1.017 177 T CA -0.196 61.958 62.100 0.090 0.000 1.022 177 T CB 1.991 70.899 68.868 0.068 0.000 1.013 177 T HN 0.818 nan 8.240 nan 0.000 0.465 178 E N 0.697 121.105 120.200 0.347 0.000 2.107 178 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 178 E C 1.830 178.514 176.600 0.141 0.000 0.982 178 E CA 0.822 57.403 56.400 0.302 0.000 0.809 178 E CB 0.050 29.836 29.700 0.144 0.000 0.756 178 E HN 0.912 nan 8.360 nan 0.000 0.459 179 E N 0.437 120.692 120.200 0.093 0.000 2.097 179 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 179 E C 2.070 178.690 176.600 0.035 0.000 1.000 179 E CA 1.441 57.866 56.400 0.042 0.000 0.804 179 E CB -0.055 29.660 29.700 0.025 0.000 0.740 179 E HN 0.252 nan 8.360 nan 0.000 0.454 180 C N -0.587 118.749 119.300 0.061 0.000 2.668 180 C HA 0.041 4.501 4.460 -0.001 0.000 0.283 180 C C 2.503 177.522 174.990 0.048 0.000 1.317 180 C CA 0.256 59.308 59.018 0.057 0.000 1.696 180 C CB -0.975 26.837 27.740 0.120 0.000 2.138 180 C HN 0.454 nan 8.230 nan 0.000 0.520 181 L N 1.199 122.473 121.223 0.085 0.000 2.201 181 L HA 0.083 4.422 4.340 -0.001 0.000 0.212 181 L C 2.039 178.955 176.870 0.078 0.000 1.105 181 L CA 1.559 56.445 54.840 0.076 0.000 0.775 181 L CB -0.490 41.642 42.059 0.121 0.000 0.913 181 L HN 0.389 nan 8.230 nan 0.000 0.440 182 L N -1.235 120.043 121.223 0.091 0.000 2.611 182 L HA 0.089 4.428 4.340 -0.001 0.000 0.229 182 L C 0.835 177.690 176.870 -0.025 0.000 1.137 182 L CA -0.279 54.560 54.840 -0.002 0.000 0.901 182 L CB -0.539 41.488 42.059 -0.053 0.000 1.098 182 L HN 0.241 nan 8.230 nan 0.000 0.456 183 N N 2.370 121.061 118.700 -0.015 0.000 2.407 183 N HA -0.090 4.650 4.740 -0.001 0.000 0.250 183 N C 1.172 176.659 175.510 -0.039 0.000 1.236 183 N CA 0.233 53.265 53.050 -0.030 0.000 0.879 183 N CB 1.032 39.498 38.487 -0.035 0.000 1.088 183 N HN 0.312 nan 8.380 nan 0.000 0.450 184 K N 1.875 122.253 120.400 -0.037 0.000 2.281 184 K HA -0.185 4.135 4.320 -0.001 0.000 0.203 184 K C 0.740 177.320 176.600 -0.033 0.000 1.046 184 K CA 1.510 57.779 56.287 -0.031 0.000 0.938 184 K CB -0.167 32.317 32.500 -0.026 0.000 0.737 184 K HN 0.508 nan 8.250 nan 0.000 0.458 185 N N 0.218 118.887 118.700 -0.050 0.000 2.322 185 N HA 0.000 4.740 4.740 -0.001 0.000 0.194 185 N C 0.824 176.278 175.510 -0.093 0.000 1.126 185 N CA -0.019 52.989 53.050 -0.070 0.000 0.845 185 N CB 0.351 38.785 38.487 -0.088 0.000 0.976 185 N HN 0.107 nan 8.380 nan 0.000 0.475 186 R N 0.614 121.070 120.500 -0.073 0.000 1.850 186 R HA 0.287 4.627 4.340 -0.001 0.000 0.152 186 R C -0.149 176.128 176.300 -0.038 0.000 2.001 186 R CA 0.443 56.492 56.100 -0.084 0.000 1.578 186 R CB -0.883 29.364 30.300 -0.088 0.000 1.261 186 R HN 0.229 nan 8.270 nan 0.000 0.478 187 N N 1.996 120.664 118.700 -0.054 0.000 2.757 187 N HA 0.200 4.940 4.740 -0.001 0.000 0.296 187 N C -2.130 173.287 175.510 -0.155 0.000 1.874 187 N CA -0.673 52.325 53.050 -0.086 0.000 0.885 187 N CB 1.491 39.859 38.487 -0.198 0.000 1.242 187 N HN 0.135 nan 8.380 nan 0.000 0.488 188 P HA -0.177 nan 4.420 nan 0.000 0.225 188 P C -0.031 177.266 177.300 -0.005 0.000 1.148 188 P CA 1.166 64.259 63.100 -0.012 0.000 0.779 188 P CB 0.026 31.743 31.700 0.027 0.000 0.780 192 K N 0.750 121.030 120.400 -0.199 0.000 2.044 192 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 192 K C 1.885 178.378 176.600 -0.178 0.000 1.049 192 K CA 2.097 58.213 56.287 -0.285 0.000 0.927 192 K CB -0.404 31.800 32.500 -0.493 0.000 0.713 192 K HN 0.717 nan 8.250 nan 0.000 0.443 193 E N 0.219 120.336 120.200 -0.139 0.000 2.106 193 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 193 E C 2.013 178.585 176.600 -0.046 0.000 0.984 193 E CA 1.192 57.543 56.400 -0.081 0.000 0.806 193 E CB 0.109 29.778 29.700 -0.052 0.000 0.750 193 E HN 0.412 nan 8.360 nan 0.000 0.458 194 Q N 0.083 119.857 119.800 -0.044 0.000 2.119 194 Q HA -0.135 4.204 4.340 -0.001 0.000 0.201 194 Q C 2.292 178.286 176.000 -0.010 0.000 0.972 194 Q CA 1.323 57.118 55.803 -0.013 0.000 0.847 194 Q CB -0.016 28.709 28.738 -0.021 0.000 0.903 194 Q HN 0.408 nan 8.270 nan 0.000 0.433 195 I N 0.796 121.340 120.570 -0.044 0.000 2.179 195 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 195 I C 2.099 178.182 176.117 -0.057 0.000 1.088 195 I CA 1.222 62.499 61.300 -0.038 0.000 1.357 195 I CB -0.212 37.786 38.000 -0.002 0.000 1.051 195 I HN 0.216 nan 8.210 nan 0.000 0.409 196 E N 0.371 120.481 120.200 -0.150 0.000 2.085 196 E HA -0.309 4.041 4.350 -0.001 0.000 0.194 196 E C 2.017 178.641 176.600 0.039 0.000 0.994 196 E CA 1.547 57.716 56.400 -0.386 0.000 0.801 196 E CB -0.089 29.311 29.700 -0.501 0.000 0.743 196 E HN 0.358 nan 8.360 nan 0.000 0.453 197 E N 1.125 121.366 120.200 0.069 0.000 2.077 197 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 197 E C 1.831 178.555 176.600 0.207 0.000 0.989 197 E CA 1.276 57.762 56.400 0.145 0.000 0.800 197 E CB 0.029 29.794 29.700 0.109 0.000 0.746 197 E HN 0.112 nan 8.360 nan 0.000 0.452 198 E N 0.252 120.569 120.200 0.195 0.000 2.077 198 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 198 E C 2.290 179.089 176.600 0.332 0.000 0.989 198 E CA 0.902 57.472 56.400 0.283 0.000 0.800 198 E CB -0.324 29.479 29.700 0.173 0.000 0.746 198 E HN 0.391 nan 8.360 nan 0.000 0.452 199 L N 0.564 121.946 121.223 0.264 0.000 2.109 199 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 199 L C 2.405 179.500 176.870 0.375 0.000 1.086 199 L CA 0.994 56.036 54.840 0.337 0.000 0.760 199 L CB -0.307 41.965 42.059 0.355 0.000 0.910 199 L HN 0.055 nan 8.230 nan 0.000 0.437 200 K N 0.434 121.072 120.400 0.396 0.000 2.032 200 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 200 K C 2.142 178.867 176.600 0.208 0.000 1.048 200 K CA 1.437 57.892 56.287 0.279 0.000 0.927 200 K CB -0.073 32.587 32.500 0.268 0.000 0.712 200 K HN 0.253 nan 8.250 nan 0.000 0.441 201 K N -0.505 120.035 120.400 0.234 0.000 2.103 201 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 201 K C 1.922 178.518 176.600 -0.006 0.000 1.052 201 K CA 1.292 57.656 56.287 0.128 0.000 0.945 201 K CB -0.002 32.607 32.500 0.182 0.000 0.722 201 K HN 0.150 nan 8.250 nan 0.000 0.443 202 Y N 0.139 120.497 120.300 0.097 0.000 2.389 202 Y HA 0.085 4.635 4.550 -0.001 0.000 0.292 202 Y C 1.728 177.659 175.900 0.052 0.000 1.117 202 Y CA 0.587 58.700 58.100 0.022 0.000 1.195 202 Y CB 0.314 38.833 38.460 0.099 0.000 1.076 202 Y HN -0.109 nan 8.280 nan 0.000 0.548 203 L N -1.701 119.675 121.223 0.256 0.000 2.616 203 L HA 0.312 4.652 4.340 -0.001 0.000 0.229 203 L C 1.379 178.354 176.870 0.174 0.000 1.110 203 L CA 0.586 55.549 54.840 0.206 0.000 0.884 203 L CB -0.188 41.998 42.059 0.210 0.000 1.115 203 L HN 0.319 nan 8.230 nan 0.000 0.481 204 G N 1.720 110.611 108.800 0.152 0.000 2.221 204 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.265 204 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.265 204 G C 0.206 175.154 174.900 0.079 0.000 1.041 204 G CA 0.360 45.545 45.100 0.140 0.000 0.807 204 G HN 0.260 nan 8.290 nan 0.000 0.502 205 V N -3.861 116.078 119.914 0.043 0.000 2.973 205 V HA 0.872 4.991 4.120 -0.001 0.000 0.314 205 V C 0.781 176.833 176.094 -0.069 0.000 1.066 205 V CA -0.132 62.125 62.300 -0.072 0.000 1.021 205 V CB 1.800 33.492 31.823 -0.219 0.000 1.076 205 V HN 0.148 nan 8.190 nan 0.000 0.462 206 Q N 1.219 120.942 119.800 -0.128 0.000 2.322 206 Q HA 0.345 4.684 4.340 -0.001 0.000 0.250 206 Q C 0.589 176.553 176.000 -0.060 0.000 0.853 206 Q CA 0.721 56.495 55.803 -0.048 0.000 0.951 206 Q CB 1.039 29.763 28.738 -0.023 0.000 1.114 206 Q HN 1.096 nan 8.270 nan 0.000 0.523 207 S N -1.115 114.430 115.700 -0.259 0.000 2.607 207 S HA 0.767 5.236 4.470 -0.001 0.000 0.273 207 S C -1.362 172.941 174.600 -0.496 0.000 1.148 207 S CA -0.877 57.231 58.200 -0.152 0.000 0.833 207 S CB 1.048 64.249 63.200 0.002 0.000 1.130 207 S HN 0.018 nan 8.310 nan 0.000 0.470 208 F N 0.221 120.229 119.950 0.097 0.000 2.563 208 F HA 0.666 5.192 4.527 -0.001 0.000 0.316 208 F C -0.319 175.526 175.800 0.076 0.000 1.076 208 F CA -0.960 57.061 58.000 0.035 0.000 0.921 208 F CB 1.935 40.947 39.000 0.019 0.000 1.209 208 F HN 0.523 nan 8.300 nan 0.000 0.462 209 I N 1.833 122.487 120.570 0.140 0.000 2.420 209 I HA 0.203 4.373 4.170 -0.001 0.000 0.282 209 I C -1.554 174.597 176.117 0.056 0.000 1.019 209 I CA -0.481 60.902 61.300 0.138 0.000 1.130 209 I CB 1.057 39.111 38.000 0.091 0.000 1.262 209 I HN 0.537 nan 8.210 nan 0.000 0.454 210 W N 7.414 128.778 121.300 0.107 0.000 2.311 210 W HA 0.464 5.124 4.660 -0.000 0.000 0.317 210 W C -0.266 176.273 176.519 0.033 0.000 1.065 210 W CA -0.350 57.033 57.345 0.064 0.000 1.364 210 W CB 0.651 30.134 29.460 0.038 0.000 1.233 210 W HN 0.226 nan 8.180 nan 0.000 0.409 211 L N 6.438 127.775 121.223 0.190 0.000 2.380 211 L HA 0.162 4.501 4.340 -0.001 0.000 0.273 211 L C -1.156 175.804 176.870 0.149 0.000 1.138 211 L CA -1.657 53.259 54.840 0.127 0.000 0.832 211 L CB 0.992 43.087 42.059 0.060 0.000 1.124 211 L HN 0.167 nan 8.230 nan 0.000 0.454 212 P HA -0.046 nan 4.420 nan 0.000 0.216 212 P C -0.114 177.228 177.300 0.070 0.000 1.153 212 P CA 1.342 64.493 63.100 0.085 0.000 0.848 212 P CB 0.328 32.054 31.700 0.043 0.000 0.787 213 R N -1.406 119.124 120.500 0.049 0.000 2.795 213 R HA 0.608 4.948 4.340 -0.001 0.000 0.275 213 R C 0.434 176.751 176.300 0.028 0.000 0.981 213 R CA -0.736 55.384 56.100 0.033 0.000 0.917 213 R CB 1.841 32.152 30.300 0.019 0.000 1.202 213 R HN -0.016 nan 8.270 nan 0.000 0.469 214 G N 0.871 109.683 108.800 0.020 0.000 2.574 214 G HA2 0.345 4.305 3.960 -0.001 0.000 0.248 214 G HA3 0.345 4.305 3.960 -0.001 0.000 0.248 214 G C -0.884 174.019 174.900 0.005 0.000 1.422 214 G CA -0.596 44.512 45.100 0.012 0.000 1.051 214 G HN 0.337 nan 8.290 nan 0.000 0.560 215 L N -0.454 120.764 121.223 -0.009 0.000 2.426 215 L HA 0.319 4.659 4.340 -0.001 0.000 0.271 215 L C -0.105 176.764 176.870 -0.001 0.000 1.169 215 L CA -0.599 54.236 54.840 -0.008 0.000 0.836 215 L CB 0.582 42.620 42.059 -0.035 0.000 1.112 215 L HN 0.462 nan 8.230 nan 0.000 0.465 216 Y N 4.640 124.887 120.300 -0.090 0.000 2.620 216 Y HA 0.390 4.939 4.550 -0.001 0.000 0.330 216 Y C 1.184 177.019 175.900 -0.108 0.000 1.186 216 Y CA 0.771 58.817 58.100 -0.090 0.000 1.467 216 Y CB 0.604 39.014 38.460 -0.084 0.000 1.262 216 Y HN 0.822 nan 8.280 nan 0.000 0.550 217 G N 4.088 112.415 108.800 -0.789 0.000 2.194 217 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.236 217 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.236 217 G C 0.284 174.957 174.900 -0.379 0.000 0.987 217 G CA 0.152 44.877 45.100 -0.626 0.000 0.635 217 G HN 0.605 nan 8.290 nan 0.000 0.520 218 D N 1.113 121.335 120.400 -0.298 0.000 2.889 218 D HA 0.276 4.916 4.640 -0.001 0.000 0.243 218 D C 1.781 177.925 176.300 -0.260 0.000 1.270 218 D CA -0.194 53.645 54.000 -0.269 0.000 0.838 218 D CB 0.145 40.817 40.800 -0.213 0.000 1.040 218 D HN 0.450 nan 8.370 nan 0.000 0.480 219 E N 0.103 120.149 120.200 -0.257 0.000 2.204 219 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 219 E C 0.869 177.330 176.600 -0.232 0.000 0.990 219 E CA 0.781 57.054 56.400 -0.211 0.000 0.821 219 E CB 0.354 29.943 29.700 -0.184 0.000 0.750 219 E HN 0.398 nan 8.360 nan 0.000 0.477 220 D N -0.056 120.165 120.400 -0.297 0.000 2.149 220 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 220 D C 2.032 178.076 176.300 -0.427 0.000 0.972 220 D CA 1.713 55.505 54.000 -0.346 0.000 0.835 220 D CB -0.257 40.294 40.800 -0.414 0.000 0.966 220 D HN 0.279 nan 8.370 nan 0.000 0.476 221 T N -1.935 112.297 114.554 -0.536 0.000 3.100 221 T HA -0.023 4.326 4.350 -0.001 0.000 0.253 221 T C 0.567 175.050 174.700 -0.361 0.000 1.118 221 T CA -0.128 61.598 62.100 -0.623 0.000 1.058 221 T CB -0.088 68.111 68.868 -1.114 0.000 0.953 221 T HN -0.009 nan 8.240 nan 0.000 0.515 222 N N 1.603 120.154 118.700 -0.249 0.000 2.738 222 N HA -0.149 4.591 4.740 -0.001 0.000 0.249 222 N C 0.717 176.169 175.510 -0.096 0.000 1.047 222 N CA 0.827 53.792 53.050 -0.142 0.000 0.707 222 N CB -1.794 36.640 38.487 -0.088 0.000 0.937 222 N HN 1.076 nan 8.380 nan 0.000 0.545 223 G N 0.115 108.839 108.800 -0.127 0.000 2.291 223 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.271 223 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.271 223 G C -0.011 174.917 174.900 0.047 0.000 1.099 223 G CA 0.073 45.145 45.100 -0.048 0.000 0.919 223 G HN 0.715 nan 8.290 nan 0.000 0.496 224 H N -0.826 118.205 119.070 -0.065 0.000 3.064 224 H HA 0.107 4.662 4.556 -0.001 0.000 0.329 224 H C 1.764 177.065 175.328 -0.044 0.000 1.020 224 H CA 0.234 56.250 56.048 -0.052 0.000 1.402 224 H CB 0.635 30.368 29.762 -0.048 0.000 1.379 224 H HN 0.257 nan 8.280 nan 0.000 0.594 225 I N 2.410 123.004 120.570 0.040 0.000 2.264 225 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 225 I C 1.895 178.036 176.117 0.040 0.000 1.111 225 I CA 1.646 62.953 61.300 0.012 0.000 1.382 225 I CB -0.315 37.667 38.000 -0.031 0.000 1.060 225 I HN 0.743 nan 8.210 nan 0.000 0.418 226 D N -0.790 119.601 120.400 -0.016 0.000 2.378 226 D HA -0.113 4.527 4.640 -0.001 0.000 0.222 226 D C 0.872 177.196 176.300 0.040 0.000 0.980 226 D CA 0.382 54.378 54.000 -0.007 0.000 0.907 226 D CB -0.663 40.081 40.800 -0.094 0.000 0.899 226 D HN 0.340 nan 8.370 nan 0.000 0.527 230 C N 2.980 122.166 119.300 -0.189 0.000 3.171 230 C HA 0.856 5.316 4.460 -0.001 0.000 0.308 230 C C -0.623 174.196 174.990 -0.286 0.000 1.334 230 C CA -0.924 57.835 59.018 -0.433 0.000 1.473 230 C CB 0.674 28.046 27.740 -0.614 0.000 1.866 230 C HN 0.854 nan 8.230 nan 0.000 0.465 231 F N 1.132 121.026 119.950 -0.093 0.000 2.471 231 F HA 0.503 5.030 4.527 -0.001 0.000 0.353 231 F C 1.381 177.347 175.800 0.277 0.000 1.113 231 F CA 0.525 58.610 58.000 0.143 0.000 1.262 231 F CB 1.106 40.302 39.000 0.325 0.000 1.146 231 F HN 0.943 nan 8.300 nan 0.000 0.578 232 A N 3.645 126.642 122.820 0.295 0.000 2.063 232 A HA 0.287 4.607 4.320 -0.001 0.000 0.211 232 A C 0.510 177.860 177.584 -0.390 0.000 1.177 232 A CA 0.319 52.362 52.037 0.011 0.000 0.759 232 A CB 0.068 18.858 19.000 -0.351 0.000 0.857 232 A HN 0.827 nan 8.150 nan 0.000 0.468 233 R N -2.771 117.505 120.500 -0.374 0.000 2.829 233 R HA 0.353 4.693 4.340 -0.001 0.000 0.283 233 R C -3.570 172.653 176.300 -0.128 0.000 1.013 233 R CA -1.602 54.109 56.100 -0.649 0.000 0.848 233 R CB -0.182 29.804 30.300 -0.522 0.000 1.291 233 R HN -0.190 nan 8.270 nan 0.000 0.496 234 P HA 0.082 nan 4.420 nan 0.000 0.264 234 P C 0.519 177.832 177.300 0.022 0.000 1.193 234 P CA 1.780 64.882 63.100 0.002 0.000 0.763 234 P CB 0.673 32.380 31.700 0.012 0.000 0.810 235 G N 1.277 110.131 108.800 0.090 0.000 2.162 235 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.260 235 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.260 235 G C -0.111 174.850 174.900 0.101 0.000 0.976 235 G CA -0.005 45.156 45.100 0.101 0.000 0.655 235 G HN 0.543 nan 8.290 nan 0.000 0.533 236 V N 0.418 120.417 119.914 0.141 0.000 2.623 236 V HA 0.737 4.857 4.120 -0.001 0.000 0.304 236 V C 0.274 176.432 176.094 0.107 0.000 1.054 236 V CA -0.344 61.989 62.300 0.056 0.000 0.882 236 V CB 1.946 33.739 31.823 -0.050 0.000 1.002 236 V HN 1.201 nan 8.190 nan 0.000 0.424 237 V N 2.961 122.884 119.914 0.015 0.000 2.864 237 V HA 0.760 4.880 4.120 -0.001 0.000 0.314 237 V C -0.801 175.275 176.094 -0.030 0.000 1.073 237 V CA -0.983 61.291 62.300 -0.043 0.000 0.956 237 V CB 2.109 33.831 31.823 -0.169 0.000 1.023 237 V HN 0.654 nan 8.190 nan 0.000 0.435 238 L N 3.629 124.858 121.223 0.010 0.000 2.282 238 L HA 0.624 4.964 4.340 -0.001 0.000 0.288 238 L C -0.625 176.279 176.870 0.058 0.000 1.033 238 L CA -0.450 54.427 54.840 0.062 0.000 0.807 238 L CB 1.521 43.692 42.059 0.186 0.000 1.209 238 L HN 0.652 nan 8.230 nan 0.000 0.423 239 L N 2.599 123.862 121.223 0.066 0.000 2.356 239 L HA 0.474 4.814 4.340 -0.001 0.000 0.277 239 L C -0.043 176.926 176.870 0.166 0.000 0.996 239 L CA 0.055 54.951 54.840 0.094 0.000 0.822 239 L CB 1.935 44.045 42.059 0.085 0.000 1.256 239 L HN 0.486 nan 8.230 nan 0.000 0.413 240 S N 5.123 120.916 115.700 0.155 0.000 2.546 240 S HA 0.159 4.628 4.470 -0.001 0.000 0.290 240 S C -0.872 173.834 174.600 0.176 0.000 1.290 240 S CA 0.009 58.306 58.200 0.161 0.000 1.069 240 S CB -0.040 63.218 63.200 0.097 0.000 0.846 240 S HN 0.641 nan 8.310 nan 0.000 0.495 241 W N 1.930 123.164 121.300 -0.111 0.000 3.127 241 W HA 0.486 5.146 4.660 -0.001 0.000 0.330 241 W C -0.829 175.514 176.519 -0.295 0.000 1.187 241 W CA -0.507 56.671 57.345 -0.278 0.000 1.198 241 W CB 2.147 31.307 29.460 -0.500 0.000 1.408 241 W HN 0.571 nan 8.180 nan 0.000 0.529 242 T N 2.444 116.434 114.554 -0.939 0.000 2.923 242 T HA 0.187 4.537 4.350 -0.001 0.000 0.311 242 T C -0.220 174.212 174.700 -0.446 0.000 1.183 242 T CA -0.337 61.513 62.100 -0.417 0.000 1.020 242 T CB 1.528 70.301 68.868 -0.158 0.000 1.165 242 T HN 0.398 nan 8.240 nan 0.000 0.482 243 D N 1.684 122.135 120.400 0.086 0.000 2.339 243 D HA 0.103 4.742 4.640 -0.001 0.000 0.217 243 D C -0.013 176.282 176.300 -0.009 0.000 1.050 243 D CA 0.137 54.267 54.000 0.217 0.000 0.856 243 D CB 0.352 41.377 40.800 0.376 0.000 0.922 243 D HN 0.521 nan 8.370 nan 0.000 0.518 244 D N 1.341 121.710 120.400 -0.051 0.000 2.374 244 D HA 0.013 4.653 4.640 -0.001 0.000 0.240 244 D C 0.912 177.022 176.300 -0.317 0.000 1.229 244 D CA 0.015 53.932 54.000 -0.139 0.000 0.895 244 D CB 0.625 41.394 40.800 -0.052 0.000 1.046 244 D HN 0.046 nan 8.370 nan 0.000 0.498 245 E N 1.276 121.152 120.200 -0.540 0.000 2.418 245 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 245 E C 1.501 177.911 176.600 -0.317 0.000 1.026 245 E CA 0.788 56.742 56.400 -0.742 0.000 0.862 245 E CB 0.117 29.366 29.700 -0.751 0.000 0.799 245 E HN 0.566 nan 8.360 nan 0.000 0.518 246 T N -1.303 113.129 114.554 -0.203 0.000 3.100 246 T HA -0.062 4.288 4.350 -0.001 0.000 0.253 246 T C 0.666 175.299 174.700 -0.111 0.000 1.118 246 T CA -0.106 61.919 62.100 -0.126 0.000 1.058 246 T CB 0.125 68.941 68.868 -0.086 0.000 0.953 246 T HN -0.144 nan 8.240 nan 0.000 0.515 247 D N 2.439 122.769 120.400 -0.117 0.000 2.312 247 D HA 0.241 4.881 4.640 -0.001 0.000 0.252 247 D C -1.745 174.439 176.300 -0.194 0.000 1.150 247 D CA -2.467 51.459 54.000 -0.124 0.000 0.870 247 D CB 1.912 42.659 40.800 -0.088 0.000 1.153 247 D HN -0.012 nan 8.370 nan 0.000 0.457 248 P HA -0.154 nan 4.420 nan 0.000 0.221 248 P C 1.040 178.072 177.300 -0.446 0.000 1.145 248 P CA 0.880 63.647 63.100 -0.556 0.000 0.795 248 P CB 0.328 31.296 31.700 -1.221 0.000 0.775 249 Q N -1.152 118.457 119.800 -0.318 0.000 2.170 249 Q HA -0.218 4.122 4.340 -0.001 0.000 0.203 249 Q C 1.940 177.828 176.000 -0.187 0.000 0.976 249 Q CA 1.515 57.224 55.803 -0.157 0.000 0.858 249 Q CB -1.300 27.384 28.738 -0.090 0.000 0.907 249 Q HN 0.258 nan 8.270 nan 0.000 0.433 250 Y N 1.557 121.675 120.300 -0.304 0.000 2.097 250 Y HA -0.290 4.260 4.550 -0.001 0.000 0.282 250 Y C 1.984 177.700 175.900 -0.305 0.000 1.152 250 Y CA 2.568 60.447 58.100 -0.367 0.000 1.136 250 Y CB -0.361 37.922 38.460 -0.295 0.000 0.975 250 Y HN 0.473 nan 8.280 nan 0.000 0.498 251 E N -0.274 119.825 120.200 -0.168 0.000 2.153 251 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 251 E C 2.197 178.669 176.600 -0.213 0.000 0.988 251 E CA 1.358 57.644 56.400 -0.190 0.000 0.811 251 E CB -0.408 29.252 29.700 -0.067 0.000 0.746 251 E HN 0.467 nan 8.360 nan 0.000 0.466 252 R N 0.764 121.155 120.500 -0.182 0.000 2.066 252 R HA -0.011 4.329 4.340 -0.001 0.000 0.232 252 R C 2.647 178.849 176.300 -0.163 0.000 1.131 252 R CA 1.600 57.625 56.100 -0.126 0.000 0.955 252 R CB -0.208 30.050 30.300 -0.069 0.000 0.851 252 R HN 0.115 nan 8.270 nan 0.000 0.432 253 S N 0.311 115.840 115.700 -0.284 0.000 2.368 253 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 253 S C 2.089 176.555 174.600 -0.223 0.000 1.030 253 S CA 1.225 59.245 58.200 -0.299 0.000 0.999 253 S CB -0.135 62.659 63.200 -0.676 0.000 0.844 253 S HN 0.067 nan 8.310 nan 0.000 0.459 254 V N 1.780 121.421 119.914 -0.455 0.000 2.343 254 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 254 V C 2.490 178.533 176.094 -0.084 0.000 1.051 254 V CA 1.930 64.077 62.300 -0.254 0.000 1.036 254 V CB -0.586 30.951 31.823 -0.476 0.000 0.654 254 V HN 0.549 nan 8.190 nan 0.000 0.451 255 E N 0.431 120.568 120.200 -0.105 0.000 2.051 255 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 255 E C 2.245 178.843 176.600 -0.003 0.000 0.991 255 E CA 1.431 57.806 56.400 -0.042 0.000 0.799 255 E CB -0.236 29.437 29.700 -0.044 0.000 0.748 255 E HN 0.540 nan 8.360 nan 0.000 0.449 256 A N 1.258 124.079 122.820 0.002 0.000 1.908 256 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 256 A C 2.185 179.799 177.584 0.049 0.000 1.181 256 A CA 1.467 53.522 52.037 0.031 0.000 0.627 256 A CB -0.784 18.236 19.000 0.034 0.000 0.818 256 A HN 0.408 nan 8.150 nan 0.000 0.445 257 L N -0.127 121.148 121.223 0.088 0.000 2.042 257 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 257 L C 2.610 179.505 176.870 0.042 0.000 1.076 257 L CA 2.596 57.484 54.840 0.080 0.000 0.749 257 L CB -0.726 41.422 42.059 0.147 0.000 0.893 257 L HN 0.368 nan 8.230 nan 0.000 0.432 258 S N -1.445 114.278 115.700 0.039 0.000 2.356 258 S HA -0.165 4.304 4.470 -0.001 0.000 0.223 258 S C 1.969 176.586 174.600 0.029 0.000 1.032 258 S CA 1.595 59.811 58.200 0.027 0.000 1.005 258 S CB -0.443 62.769 63.200 0.019 0.000 0.867 258 S HN 0.318 nan 8.310 nan 0.000 0.449 259 V N 2.086 122.020 119.914 0.034 0.000 2.295 259 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 259 V C 2.430 178.552 176.094 0.046 0.000 1.049 259 V CA 1.912 64.239 62.300 0.045 0.000 1.024 259 V CB -0.742 31.116 31.823 0.058 0.000 0.648 259 V HN 0.467 nan 8.190 nan 0.000 0.447 260 L N 0.883 122.127 121.223 0.035 0.000 2.079 260 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 260 L C 2.652 179.536 176.870 0.024 0.000 1.081 260 L CA 1.913 56.768 54.840 0.026 0.000 0.752 260 L CB -0.709 41.354 42.059 0.006 0.000 0.896 260 L HN 0.557 nan 8.230 nan 0.000 0.433 261 S N -1.088 114.623 115.700 0.018 0.000 2.507 261 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 261 S C 1.368 175.982 174.600 0.022 0.000 0.988 261 S CA 0.790 58.998 58.200 0.014 0.000 0.944 261 S CB -0.303 62.902 63.200 0.008 0.000 0.762 261 S HN 0.472 nan 8.310 nan 0.000 0.526 262 N N 0.963 119.682 118.700 0.031 0.000 2.234 262 N HA 0.258 4.998 4.740 -0.001 0.000 0.227 262 N C -0.827 174.712 175.510 0.049 0.000 1.151 262 N CA 0.011 53.083 53.050 0.036 0.000 0.865 262 N CB 0.951 39.459 38.487 0.035 0.000 1.066 262 N HN 0.262 nan 8.380 nan 0.000 0.515 263 S N 0.818 116.550 115.700 0.053 0.000 2.549 263 S HA 0.560 5.030 4.470 -0.001 0.000 0.297 263 S C -0.288 174.352 174.600 0.066 0.000 1.115 263 S CA -0.497 57.745 58.200 0.070 0.000 1.059 263 S CB 1.889 65.137 63.200 0.080 0.000 1.046 263 S HN 0.007 nan 8.310 nan 0.000 0.506 264 I N 2.974 123.589 120.570 0.074 0.000 2.545 264 I HA 0.330 4.499 4.170 -0.001 0.000 0.292 264 I C -0.159 176.004 176.117 0.078 0.000 1.040 264 I CA -0.981 60.358 61.300 0.066 0.000 1.068 264 I CB 1.957 39.990 38.000 0.054 0.000 1.251 264 I HN 0.688 nan 8.210 nan 0.000 0.424 265 D N 4.596 125.040 120.400 0.073 0.000 2.433 265 D HA 0.270 4.910 4.640 -0.001 0.000 0.255 265 D C 0.926 177.245 176.300 0.032 0.000 1.226 265 D CA -0.419 53.623 54.000 0.070 0.000 1.015 265 D CB 0.833 41.684 40.800 0.085 0.000 1.091 265 D HN 0.500 nan 8.370 nan 0.000 0.527 266 A N -0.556 122.265 122.820 0.001 0.000 2.121 266 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 266 A C 1.708 179.285 177.584 -0.012 0.000 1.154 266 A CA 0.709 52.736 52.037 -0.017 0.000 0.679 266 A CB -0.375 18.590 19.000 -0.057 0.000 0.795 266 A HN 0.364 nan 8.150 nan 0.000 0.458 267 R N -1.272 119.223 120.500 -0.009 0.000 2.432 267 R HA 0.213 4.553 4.340 -0.001 0.000 0.260 267 R C 0.988 177.291 176.300 0.004 0.000 0.935 267 R CA 0.578 56.674 56.100 -0.007 0.000 1.080 267 R CB -0.298 29.994 30.300 -0.014 0.000 1.155 267 R HN 0.754 nan 8.270 nan 0.000 0.531 268 G N 1.855 110.663 108.800 0.014 0.000 2.137 268 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.237 268 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.237 268 G C -0.083 174.829 174.900 0.020 0.000 1.002 268 G CA -0.158 44.953 45.100 0.019 0.000 0.702 268 G HN 0.256 nan 8.290 nan 0.000 0.515 269 R N 0.107 120.621 120.500 0.024 0.000 2.428 269 R HA 0.518 4.858 4.340 -0.001 0.000 0.294 269 R C 0.589 176.911 176.300 0.036 0.000 1.000 269 R CA -0.713 55.402 56.100 0.026 0.000 0.960 269 R CB 1.206 31.521 30.300 0.025 0.000 1.076 269 R HN 0.189 nan 8.270 nan 0.000 0.475 270 K N 1.674 122.091 120.400 0.028 0.000 2.276 270 K HA 0.173 4.493 4.320 -0.001 0.000 0.259 270 K C 0.025 176.647 176.600 0.036 0.000 1.001 270 K CA -0.178 56.127 56.287 0.030 0.000 0.927 270 K CB 0.513 33.023 32.500 0.017 0.000 0.969 270 K HN 0.260 nan 8.250 nan 0.000 0.490 271 I N 2.521 123.114 120.570 0.038 0.000 2.321 271 I HA 0.100 4.270 4.170 -0.001 0.000 0.291 271 I C 0.295 176.417 176.117 0.010 0.000 0.998 271 I CA -0.222 61.103 61.300 0.043 0.000 1.227 271 I CB 1.091 39.121 38.000 0.050 0.000 1.368 271 I HN 0.624 nan 8.210 nan 0.000 0.466 272 Q N 5.587 125.387 119.800 0.000 0.000 2.267 272 Q HA 0.452 4.792 4.340 -0.001 0.000 0.255 272 Q C -1.481 174.494 176.000 -0.042 0.000 0.923 272 Q CA -0.378 55.407 55.803 -0.029 0.000 0.925 272 Q CB 1.478 30.192 28.738 -0.040 0.000 1.195 272 Q HN 0.497 nan 8.270 nan 0.000 0.417 273 V N 6.370 126.244 119.914 -0.066 0.000 2.417 273 V HA 0.408 4.527 4.120 -0.001 0.000 0.291 273 V C -0.165 175.862 176.094 -0.111 0.000 1.024 273 V CA -0.606 61.644 62.300 -0.084 0.000 0.861 273 V CB 1.460 33.225 31.823 -0.096 0.000 0.985 273 V HN 0.731 nan 8.190 nan 0.000 0.436 274 I N 4.763 125.277 120.570 -0.094 0.000 2.339 274 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 274 I C 0.233 176.304 176.117 -0.076 0.000 0.994 274 I CA -0.560 60.684 61.300 -0.093 0.000 1.191 274 I CB 1.325 39.273 38.000 -0.085 0.000 1.343 274 I HN 0.486 nan 8.210 nan 0.000 0.458 275 K N 5.851 126.180 120.400 -0.119 0.000 2.297 275 K HA 0.388 4.708 4.320 -0.001 0.000 0.286 275 K C -0.892 175.769 176.600 0.102 0.000 1.053 275 K CA -0.537 55.681 56.287 -0.115 0.000 0.940 275 K CB 1.141 33.373 32.500 -0.446 0.000 1.019 275 K HN 0.282 nan 8.250 nan 0.000 0.475 276 L N 5.067 126.396 121.223 0.177 0.000 2.318 276 L HA 0.283 4.623 4.340 -0.001 0.000 0.277 276 L C -1.415 175.678 176.870 0.371 0.000 1.008 276 L CA -0.435 54.572 54.840 0.277 0.000 0.846 276 L CB 0.328 42.542 42.059 0.258 0.000 1.220 276 L HN 0.473 nan 8.230 nan 0.000 0.423 277 Y N 5.201 125.656 120.300 0.258 0.000 2.465 277 Y HA 0.271 4.820 4.550 -0.001 0.000 0.331 277 Y C 1.116 177.245 175.900 0.381 0.000 1.102 277 Y CA -0.400 57.884 58.100 0.307 0.000 1.358 277 Y CB 0.580 39.184 38.460 0.240 0.000 1.213 277 Y HN 0.568 nan 8.280 nan 0.000 0.525 278 I N 4.039 124.840 120.570 0.385 0.000 2.993 278 I HA 0.220 4.390 4.170 -0.001 0.000 0.286 278 I C -2.208 174.103 176.117 0.324 0.000 1.215 278 I CA -2.157 59.311 61.300 0.281 0.000 1.393 278 I CB 0.175 38.214 38.000 0.065 0.000 1.371 278 I HN 0.319 nan 8.210 nan 0.000 0.602 279 P HA 0.058 nan 4.420 nan 0.000 0.270 279 P C -0.638 176.703 177.300 0.068 0.000 1.223 279 P CA -0.084 63.125 63.100 0.181 0.000 0.785 279 P CB 0.404 32.109 31.700 0.009 0.000 0.923 280 E N 1.476 121.726 120.200 0.083 0.000 2.459 280 E HA 0.016 4.366 4.350 -0.001 0.000 0.264 280 E C -1.885 174.683 176.600 -0.052 0.000 1.055 280 E CA -1.137 55.285 56.400 0.036 0.000 0.957 280 E CB -0.765 28.971 29.700 0.060 0.000 0.952 280 E HN 0.361 nan 8.360 nan 0.000 0.448 281 P HA -0.076 nan 4.420 nan 0.000 0.261 281 P C -1.076 175.995 177.300 -0.380 0.000 1.173 281 P CA 0.354 63.289 63.100 -0.276 0.000 0.760 281 P CB 0.303 31.887 31.700 -0.193 0.000 0.783 282 L N 5.350 126.259 121.223 -0.524 0.000 2.307 282 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 282 L C -0.125 176.387 176.870 -0.597 0.000 1.023 282 L CA -0.461 54.145 54.840 -0.390 0.000 0.810 282 L CB 0.362 42.254 42.059 -0.278 0.000 1.231 282 L HN 0.387 nan 8.230 nan 0.000 0.423 286 E N 0.272 120.485 120.200 0.022 0.000 2.076 286 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 286 E C 1.828 178.444 176.600 0.027 0.000 0.979 286 E CA 1.621 58.033 56.400 0.022 0.000 0.807 286 E CB -0.179 29.533 29.700 0.020 0.000 0.761 286 E HN 0.817 nan 8.360 nan 0.000 0.454 287 E N 1.553 121.770 120.200 0.029 0.000 2.118 287 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 287 E C 1.720 178.329 176.600 0.016 0.000 0.992 287 E CA 1.672 58.094 56.400 0.036 0.000 0.804 287 E CB -0.016 29.704 29.700 0.034 0.000 0.741 287 E HN 0.253 nan 8.360 nan 0.000 0.458 288 E N -0.412 119.785 120.200 -0.004 0.000 2.028 288 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 288 E C 2.078 178.675 176.600 -0.004 0.000 0.984 288 E CA 1.131 57.515 56.400 -0.028 0.000 0.800 288 E CB -0.246 29.444 29.700 -0.017 0.000 0.758 288 E HN 0.211 nan 8.360 nan 0.000 0.448 289 S N 0.480 116.185 115.700 0.009 0.000 2.419 289 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 289 S C 2.032 176.650 174.600 0.030 0.000 1.016 289 S CA 1.525 59.733 58.200 0.013 0.000 0.974 289 S CB -0.189 63.017 63.200 0.010 0.000 0.786 289 S HN 0.326 nan 8.310 nan 0.000 0.492 290 S N -0.071 115.656 115.700 0.044 0.000 2.461 290 S HA 0.162 4.632 4.470 -0.001 0.000 0.228 290 S C 1.895 176.552 174.600 0.095 0.000 1.005 290 S CA 0.797 59.033 58.200 0.060 0.000 0.942 290 S CB -0.657 62.579 63.200 0.061 0.000 0.776 290 S HN 0.520 nan 8.310 nan 0.000 0.514 291 G N 0.889 109.766 108.800 0.127 0.000 2.848 291 G HA2 0.290 4.249 3.960 -0.001 0.000 0.208 291 G HA3 0.290 4.249 3.960 -0.001 0.000 0.208 291 G C 0.362 175.360 174.900 0.162 0.000 1.152 291 G CA -0.087 45.150 45.100 0.228 0.000 0.789 291 G HN 0.557 nan 8.290 nan 0.000 0.531 292 I N 1.149 121.775 120.570 0.093 0.000 2.377 292 I HA 0.199 4.369 4.170 -0.001 0.000 0.293 292 I C -0.038 176.114 176.117 0.058 0.000 0.987 292 I CA -0.665 60.677 61.300 0.070 0.000 1.185 292 I CB 1.993 40.014 38.000 0.034 0.000 1.341 292 I HN -0.220 nan 8.210 nan 0.000 0.455 293 T N 5.793 120.383 114.554 0.059 0.000 2.888 293 T HA 0.091 4.441 4.350 -0.001 0.000 0.301 293 T C -0.045 174.680 174.700 0.041 0.000 1.001 293 T CA -0.356 61.774 62.100 0.049 0.000 1.147 293 T CB 0.244 69.143 68.868 0.052 0.000 0.931 293 T HN 0.370 nan 8.240 nan 0.000 0.541 294 Q N 3.606 123.427 119.800 0.035 0.000 2.307 294 Q HA 0.381 4.720 4.340 -0.001 0.000 0.262 294 Q C 0.132 176.151 176.000 0.031 0.000 0.961 294 Q CA -0.424 55.397 55.803 0.030 0.000 0.882 294 Q CB 1.989 30.742 28.738 0.025 0.000 1.264 294 Q HN 0.931 nan 8.270 nan 0.000 0.446 295 D N -0.008 120.412 120.400 0.034 0.000 4.601 295 D HA 0.223 4.863 4.640 -0.001 0.000 0.218 295 D C 0.029 176.352 176.300 0.038 0.000 1.783 295 D CA -0.279 53.742 54.000 0.035 0.000 1.129 295 D CB 0.512 41.335 40.800 0.038 0.000 2.050 295 D HN 0.532 nan 8.370 nan 0.000 0.548 296 G N 0.044 108.873 108.800 0.047 0.000 5.528 296 G HA2 0.136 4.096 3.960 -0.001 0.000 0.194 296 G HA3 0.136 4.096 3.960 -0.001 0.000 0.194 296 G C 0.135 175.079 174.900 0.074 0.000 0.679 296 G CA -0.162 44.970 45.100 0.054 0.000 0.640 296 G HN 0.171 nan 8.290 nan 0.000 0.397 297 E N 0.027 120.279 120.200 0.088 0.000 2.307 297 E HA 0.408 4.757 4.350 -0.001 0.000 0.195 297 E C 1.088 177.800 176.600 0.188 0.000 0.975 297 E CA 0.718 57.191 56.400 0.121 0.000 0.878 297 E CB 1.129 30.889 29.700 0.099 0.000 0.845 297 E HN 0.510 nan 8.360 nan 0.000 0.488 298 A N 0.748 123.666 122.820 0.164 0.000 2.486 298 A HA 0.575 4.895 4.320 -0.001 0.000 0.289 298 A C -0.095 177.556 177.584 0.111 0.000 1.176 298 A CA -0.765 51.392 52.037 0.200 0.000 0.757 298 A CB 0.546 19.679 19.000 0.221 0.000 1.337 298 A HN 0.151 nan 8.150 nan 0.000 0.423 299 I N -0.643 119.976 120.570 0.081 0.000 2.710 299 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 299 I C -2.410 173.710 176.117 0.005 0.000 1.181 299 I CA -1.153 60.159 61.300 0.020 0.000 1.430 299 I CB -0.238 37.745 38.000 -0.027 0.000 1.367 299 I HN 0.182 nan 8.210 nan 0.000 0.577 300 P HA 0.141 nan 4.420 nan 0.000 0.265 300 P C -0.820 176.464 177.300 -0.027 0.000 1.193 300 P CA -0.001 63.095 63.100 -0.007 0.000 0.765 300 P CB 0.371 32.068 31.700 -0.006 0.000 0.823 301 R N 3.378 123.862 120.500 -0.026 0.000 2.215 301 R HA 0.425 4.765 4.340 -0.001 0.000 0.337 301 R C -0.333 175.953 176.300 -0.024 0.000 1.010 301 R CA -0.444 55.633 56.100 -0.039 0.000 0.871 301 R CB 0.381 30.652 30.300 -0.048 0.000 1.134 301 R HN 0.536 nan 8.270 nan 0.000 0.477 302 L N 1.793 123.001 121.223 -0.025 0.000 2.325 302 L HA 0.520 4.860 4.340 -0.001 0.000 0.278 302 L C 0.642 177.509 176.870 -0.005 0.000 1.023 302 L CA -1.130 53.702 54.840 -0.013 0.000 0.811 302 L CB 1.808 43.858 42.059 -0.015 0.000 1.249 302 L HN 0.542 nan 8.230 nan 0.000 0.431 303 A N 1.511 124.332 122.820 0.001 0.000 2.498 303 A HA 0.445 4.765 4.320 -0.001 0.000 0.239 303 A C 1.143 178.734 177.584 0.010 0.000 1.068 303 A CA 0.782 52.825 52.037 0.009 0.000 0.766 303 A CB 0.048 19.052 19.000 0.007 0.000 1.003 303 A HN 1.171 nan 8.150 nan 0.000 0.497 304 G N 1.276 110.096 108.800 0.033 0.000 2.176 304 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.253 304 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.253 304 G C 0.547 175.518 174.900 0.117 0.000 0.979 304 G CA 0.957 46.077 45.100 0.033 0.000 0.641 304 G HN 2.077 nan 8.290 nan 0.000 0.530 305 T N -0.930 113.678 114.554 0.089 0.000 2.901 305 T HA 0.524 4.874 4.350 -0.001 0.000 0.301 305 T C 0.441 175.215 174.700 0.123 0.000 1.012 305 T CA 0.026 62.168 62.100 0.070 0.000 1.135 305 T CB 1.852 70.710 68.868 -0.017 0.000 0.936 305 T HN 0.631 nan 8.240 nan 0.000 0.539 306 R N 1.943 122.502 120.500 0.097 0.000 2.449 306 R HA 0.258 4.598 4.340 -0.001 0.000 0.296 306 R C -0.636 175.546 176.300 -0.196 0.000 1.047 306 R CA -0.556 55.500 56.100 -0.072 0.000 1.018 306 R CB -0.550 29.737 30.300 -0.021 0.000 0.962 306 R HN 0.540 nan 8.270 nan 0.000 0.428 307 L N 3.994 125.059 121.223 -0.263 0.000 2.367 307 L HA 0.302 4.642 4.340 -0.001 0.000 0.275 307 L C 0.328 177.031 176.870 -0.279 0.000 1.129 307 L CA 0.119 54.812 54.840 -0.244 0.000 0.839 307 L CB 1.029 42.949 42.059 -0.231 0.000 1.133 307 L HN 0.846 nan 8.230 nan 0.000 0.453 308 A N 3.977 126.643 122.820 -0.257 0.000 2.990 308 A HA 0.629 4.948 4.320 -0.001 0.000 0.282 308 A C 0.349 177.780 177.584 -0.255 0.000 1.688 308 A CA -0.153 51.736 52.037 -0.246 0.000 1.391 308 A CB -0.789 18.069 19.000 -0.236 0.000 1.112 308 A HN 0.708 nan 8.150 nan 0.000 0.588 309 A N 1.284 123.883 122.820 -0.369 0.000 2.288 309 A HA 0.760 5.079 4.320 -0.001 0.000 0.320 309 A C 0.077 177.366 177.584 -0.490 0.000 1.217 309 A CA -0.302 51.365 52.037 -0.615 0.000 0.840 309 A CB 0.950 19.229 19.000 -1.203 0.000 1.179 309 A HN 1.001 nan 8.150 nan 0.000 0.504 310 S N 1.045 116.607 115.700 -0.230 0.000 2.536 310 S HA 0.507 4.976 4.470 -0.001 0.000 0.271 310 S C -0.225 174.516 174.600 0.235 0.000 1.134 310 S CA -0.459 57.732 58.200 -0.015 0.000 0.897 310 S CB 0.557 63.795 63.200 0.063 0.000 1.094 310 S HN 0.510 nan 8.310 nan 0.000 0.473 311 Y N 2.373 122.948 120.300 0.459 0.000 2.574 311 Y HA 0.004 4.554 4.550 -0.001 0.000 0.294 311 Y C 2.247 178.403 175.900 0.426 0.000 1.142 311 Y CA 0.740 59.087 58.100 0.412 0.000 1.314 311 Y CB -0.213 38.438 38.460 0.317 0.000 0.991 311 Y HN 0.529 nan 8.280 nan 0.000 0.555 312 V N 0.760 120.948 119.914 0.456 0.000 2.759 312 V HA -0.214 3.906 4.120 -0.001 0.000 0.256 312 V C 1.354 177.542 176.094 0.156 0.000 1.080 312 V CA 1.386 63.910 62.300 0.374 0.000 1.101 312 V CB -0.426 31.525 31.823 0.214 0.000 0.698 312 V HN 0.466 nan 8.190 nan 0.000 0.477 313 N N 1.101 119.923 118.700 0.203 0.000 3.243 313 N HA 0.053 4.792 4.740 -0.001 0.000 0.310 313 N C -0.344 175.310 175.510 0.240 0.000 1.313 313 N CA -0.154 52.983 53.050 0.146 0.000 1.204 313 N CB -0.304 38.303 38.487 0.199 0.000 1.483 313 N HN 0.603 nan 8.380 nan 0.000 0.553 314 F N -0.318 119.761 119.950 0.215 0.000 2.450 314 F HA 0.453 4.980 4.527 -0.001 0.000 0.328 314 F C -0.592 175.415 175.800 0.345 0.000 1.068 314 F CA -1.361 56.771 58.000 0.220 0.000 1.007 314 F CB 0.439 39.521 39.000 0.136 0.000 1.251 314 F HN -0.056 nan 8.300 nan 0.000 0.492 315 Y N 2.195 122.722 120.300 0.379 0.000 2.377 315 Y HA 0.649 5.199 4.550 -0.001 0.000 0.339 315 Y C -0.856 175.218 175.900 0.290 0.000 1.011 315 Y CA -1.283 57.009 58.100 0.320 0.000 1.093 315 Y CB 1.236 39.831 38.460 0.225 0.000 1.201 315 Y HN 0.597 nan 8.280 nan 0.000 0.455 316 I N 6.360 126.759 120.570 -0.285 0.000 2.315 316 I HA 0.535 4.705 4.170 -0.001 0.000 0.291 316 I C 0.027 175.745 176.117 -0.665 0.000 1.006 316 I CA -0.344 60.736 61.300 -0.366 0.000 1.265 316 I CB 0.937 38.858 38.000 -0.132 0.000 1.387 316 I HN 0.713 nan 8.210 nan 0.000 0.475 317 A N 5.300 127.853 122.820 -0.446 0.000 2.312 317 A HA 0.492 4.812 4.320 -0.001 0.000 0.310 317 A C -0.240 177.197 177.584 -0.245 0.000 1.139 317 A CA -0.882 51.010 52.037 -0.241 0.000 0.886 317 A CB 0.521 19.487 19.000 -0.058 0.000 1.350 317 A HN 0.766 nan 8.150 nan 0.000 0.479 318 N N 0.434 119.038 118.700 -0.159 0.000 2.406 318 N HA 0.361 5.100 4.740 -0.001 0.000 0.274 318 N C 0.846 176.298 175.510 -0.097 0.000 1.249 318 N CA 0.868 53.841 53.050 -0.128 0.000 0.951 318 N CB 0.231 38.700 38.487 -0.030 0.000 1.241 318 N HN 1.174 nan 8.380 nan 0.000 0.485 319 G N 1.505 110.170 108.800 -0.224 0.000 2.162 319 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 319 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 319 G C 0.273 174.937 174.900 -0.393 0.000 0.976 319 G CA -0.070 44.836 45.100 -0.322 0.000 0.655 319 G HN 0.799 nan 8.290 nan 0.000 0.533 320 G N -0.868 107.529 108.800 -0.671 0.000 2.563 320 G HA2 0.687 4.646 3.960 -0.001 0.000 0.302 320 G HA3 0.687 4.646 3.960 -0.001 0.000 0.302 320 G C -0.920 173.671 174.900 -0.515 0.000 1.301 320 G CA -0.844 43.545 45.100 -1.186 0.000 0.965 320 G HN 0.421 nan 8.290 nan 0.000 0.480 321 I N 2.327 122.678 120.570 -0.366 0.000 2.418 321 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 321 I C -0.691 175.370 176.117 -0.094 0.000 1.008 321 I CA -0.848 60.278 61.300 -0.289 0.000 1.104 321 I CB 1.713 39.438 38.000 -0.458 0.000 1.264 321 I HN 0.221 nan 8.210 nan 0.000 0.438 322 I N 5.586 126.193 120.570 0.061 0.000 2.306 322 I HA 0.520 4.690 4.170 -0.001 0.000 0.288 322 I C 0.496 176.735 176.117 0.203 0.000 1.036 322 I CA -0.402 60.993 61.300 0.159 0.000 1.221 322 I CB 0.933 39.084 38.000 0.250 0.000 1.385 322 I HN 0.540 nan 8.210 nan 0.000 0.472 323 A N 9.662 132.560 122.820 0.131 0.000 2.355 323 A HA 0.936 5.256 4.320 -0.001 0.000 0.324 323 A C -2.650 174.985 177.584 0.084 0.000 1.117 323 A CA -1.498 50.630 52.037 0.151 0.000 0.785 323 A CB 1.683 20.726 19.000 0.071 0.000 1.254 323 A HN 0.419 nan 8.150 nan 0.000 0.453 324 P HA 0.300 nan 4.420 nan 0.000 0.277 324 P C -1.305 175.831 177.300 -0.272 0.000 1.240 324 P CA -0.092 62.874 63.100 -0.223 0.000 0.798 324 P CB 0.891 32.288 31.700 -0.505 0.000 0.979 325 Q N 1.485 121.081 119.800 -0.339 0.000 2.321 325 Q HA 0.319 4.659 4.340 -0.001 0.000 0.270 325 Q C -0.307 175.532 176.000 -0.267 0.000 1.032 325 Q CA -0.416 55.270 55.803 -0.194 0.000 0.784 325 Q CB 1.751 30.476 28.738 -0.021 0.000 1.264 325 Q HN 0.487 nan 8.270 nan 0.000 0.448 326 F N -0.302 119.730 119.950 0.137 0.000 2.695 326 F HA 0.245 4.772 4.527 -0.000 0.000 0.303 326 F C 1.470 177.309 175.800 0.065 0.000 1.091 326 F CA 0.181 58.213 58.000 0.053 0.000 1.300 326 F CB 0.930 39.910 39.000 -0.034 0.000 1.071 326 F HN 0.861 nan 8.300 nan 0.000 0.578 327 G N 0.862 109.790 108.800 0.212 0.000 2.136 327 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.242 327 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.242 327 G C -0.377 174.618 174.900 0.157 0.000 0.989 327 G CA 0.095 45.288 45.100 0.154 0.000 0.682 327 G HN 0.335 nan 8.290 nan 0.000 0.522 328 D N 0.453 120.980 120.400 0.211 0.000 2.443 328 D HA 0.420 5.060 4.640 -0.001 0.000 0.221 328 D C -0.369 176.027 176.300 0.160 0.000 1.097 328 D CA -1.982 52.129 54.000 0.185 0.000 0.865 328 D CB 1.472 42.414 40.800 0.237 0.000 1.034 328 D HN 0.121 nan 8.370 nan 0.000 0.511 329 P HA -0.132 nan 4.420 nan 0.000 0.215 329 P C 1.819 179.155 177.300 0.061 0.000 1.157 329 P CA 0.920 64.066 63.100 0.077 0.000 0.874 329 P CB 0.590 32.323 31.700 0.055 0.000 0.790 330 I N -1.140 119.465 120.570 0.057 0.000 2.233 330 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 330 I C 2.672 178.803 176.117 0.022 0.000 1.093 330 I CA 1.161 62.478 61.300 0.028 0.000 1.380 330 I CB -0.357 37.656 38.000 0.022 0.000 1.067 330 I HN -0.177 nan 8.210 nan 0.000 0.413 331 R N 0.623 121.174 120.500 0.085 0.000 2.115 331 R HA -0.097 4.242 4.340 -0.001 0.000 0.226 331 R C 1.671 177.943 176.300 -0.047 0.000 1.100 331 R CA 1.048 57.203 56.100 0.091 0.000 0.980 331 R CB -0.694 29.787 30.300 0.301 0.000 0.875 331 R HN 0.366 nan 8.270 nan 0.000 0.445 332 D N 1.199 121.659 120.400 0.100 0.000 2.097 332 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 332 D C 1.883 178.123 176.300 -0.099 0.000 0.989 332 D CA 1.529 55.554 54.000 0.040 0.000 0.827 332 D CB -0.044 40.841 40.800 0.141 0.000 0.966 332 D HN 0.389 nan 8.370 nan 0.000 0.456 333 K N 0.765 121.133 120.400 -0.053 0.000 2.155 333 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 333 K C 1.929 178.468 176.600 -0.102 0.000 1.052 333 K CA 1.102 57.352 56.287 -0.062 0.000 0.948 333 K CB -0.036 32.446 32.500 -0.030 0.000 0.728 333 K HN -0.102 nan 8.250 nan 0.000 0.448 334 E N 1.495 121.621 120.200 -0.124 0.000 2.106 334 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 334 E C 1.905 178.397 176.600 -0.179 0.000 0.984 334 E CA 1.422 57.742 56.400 -0.133 0.000 0.806 334 E CB -0.215 29.408 29.700 -0.128 0.000 0.750 334 E HN 0.424 nan 8.360 nan 0.000 0.458 335 A N 0.924 123.546 122.820 -0.331 0.000 1.902 335 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 335 A C 2.139 179.595 177.584 -0.214 0.000 1.181 335 A CA 1.480 53.275 52.037 -0.402 0.000 0.623 335 A CB -0.599 17.777 19.000 -1.039 0.000 0.818 335 A HN 0.340 nan 8.150 nan 0.000 0.443 336 I N -0.296 120.169 120.570 -0.175 0.000 2.226 336 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 336 I C 2.541 178.609 176.117 -0.081 0.000 1.100 336 I CA 1.720 62.960 61.300 -0.100 0.000 1.374 336 I CB -1.205 36.756 38.000 -0.065 0.000 1.057 336 I HN 0.451 nan 8.210 nan 0.000 0.413 337 R N 0.794 121.244 120.500 -0.083 0.000 2.073 337 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 337 R C 2.351 178.609 176.300 -0.071 0.000 1.134 337 R CA 1.471 57.530 56.100 -0.068 0.000 0.952 337 R CB -0.076 30.184 30.300 -0.068 0.000 0.850 337 R HN 0.164 nan 8.270 nan 0.000 0.433 338 V N 1.538 121.405 119.914 -0.079 0.000 2.295 338 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 338 V C 2.394 178.440 176.094 -0.080 0.000 1.049 338 V CA 1.680 63.937 62.300 -0.072 0.000 1.024 338 V CB -0.395 31.401 31.823 -0.045 0.000 0.648 338 V HN 0.334 nan 8.190 nan 0.000 0.447 339 L N -0.257 120.920 121.223 -0.077 0.000 2.093 339 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 339 L C 2.587 179.463 176.870 0.010 0.000 1.085 339 L CA 1.516 56.326 54.840 -0.050 0.000 0.755 339 L CB -0.603 41.367 42.059 -0.149 0.000 0.904 339 L HN 0.290 nan 8.230 nan 0.000 0.435 340 S N -0.526 115.157 115.700 -0.027 0.000 2.383 340 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 340 S C 1.591 176.169 174.600 -0.037 0.000 1.026 340 S CA 1.571 59.765 58.200 -0.010 0.000 0.981 340 S CB -0.253 62.935 63.200 -0.021 0.000 0.818 340 S HN 0.480 nan 8.310 nan 0.000 0.472 341 D N 0.679 121.036 120.400 -0.072 0.000 2.149 341 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 341 D C 1.763 177.964 176.300 -0.164 0.000 0.972 341 D CA 1.261 55.199 54.000 -0.104 0.000 0.835 341 D CB -0.020 40.721 40.800 -0.099 0.000 0.966 341 D HN 0.252 nan 8.370 nan 0.000 0.476 342 T N -1.070 113.354 114.554 -0.216 0.000 2.985 342 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 342 T C 0.173 174.501 174.700 -0.620 0.000 1.076 342 T CA 0.556 62.399 62.100 -0.428 0.000 1.135 342 T CB -0.043 68.513 68.868 -0.520 0.000 0.890 342 T HN 0.084 nan 8.240 nan 0.000 0.480 343 F N 1.756 121.601 119.950 -0.175 0.000 2.449 343 F HA 0.318 4.844 4.527 -0.001 0.000 0.329 343 F C -1.738 174.006 175.800 -0.093 0.000 1.245 343 F CA -2.354 55.556 58.000 -0.150 0.000 1.193 343 F CB 1.405 40.254 39.000 -0.252 0.000 1.425 343 F HN -0.045 nan 8.300 nan 0.000 0.544 344 P HA -0.161 nan 4.420 nan 0.000 0.226 344 P C 0.745 177.928 177.300 -0.195 0.000 1.153 344 P CA 1.461 64.442 63.100 -0.199 0.000 0.777 344 P CB 0.167 31.654 31.700 -0.354 0.000 0.794 345 H N -1.829 117.315 119.070 0.123 0.000 2.529 345 H HA 0.228 4.783 4.556 -0.001 0.000 0.277 345 H C 0.090 175.376 175.328 -0.069 0.000 1.004 345 H CA -0.025 56.039 56.048 0.026 0.000 1.167 345 H CB -0.269 29.482 29.762 -0.020 0.000 1.445 345 H HN 0.337 nan 8.280 nan 0.000 0.554 346 H N -0.604 118.514 119.070 0.081 0.000 2.670 346 H HA 0.305 4.860 4.556 -0.001 0.000 0.361 346 H C -0.163 175.164 175.328 -0.002 0.000 1.169 346 H CA -0.572 55.475 56.048 -0.002 0.000 1.198 346 H CB 1.677 31.378 29.762 -0.102 0.000 1.700 346 H HN -0.070 nan 8.280 nan 0.000 0.542 347 S N 1.490 117.256 115.700 0.109 0.000 2.438 347 S HA 0.340 4.809 4.470 -0.001 0.000 0.293 347 S C -0.615 174.028 174.600 0.071 0.000 1.141 347 S CA -0.754 57.523 58.200 0.130 0.000 1.080 347 S CB -0.090 63.276 63.200 0.275 0.000 0.978 347 S HN 0.384 nan 8.310 nan 0.000 0.479 348 V N 6.297 126.241 119.914 0.049 0.000 2.461 348 V HA 0.391 4.510 4.120 -0.001 0.000 0.275 348 V C -0.147 175.980 176.094 0.055 0.000 1.047 348 V CA -0.496 61.808 62.300 0.006 0.000 0.955 348 V CB 1.293 33.100 31.823 -0.027 0.000 0.988 348 V HN 0.709 nan 8.190 nan 0.000 0.471 349 V N 4.167 124.123 119.914 0.070 0.000 2.409 349 V HA 0.620 4.739 4.120 -0.001 0.000 0.291 349 V C 0.696 176.832 176.094 0.070 0.000 1.020 349 V CA -0.468 61.893 62.300 0.102 0.000 0.848 349 V CB 1.685 33.622 31.823 0.190 0.000 0.990 349 V HN 0.951 nan 8.190 nan 0.000 0.430 350 G N 5.246 114.076 108.800 0.049 0.000 2.353 350 G HA2 0.555 4.515 3.960 -0.001 0.000 0.284 350 G HA3 0.555 4.515 3.960 -0.001 0.000 0.284 350 G C -0.431 174.490 174.900 0.036 0.000 1.172 350 G CA -0.410 44.711 45.100 0.035 0.000 0.854 350 G HN 0.497 nan 8.290 nan 0.000 0.485 351 I N 2.871 123.455 120.570 0.024 0.000 2.306 351 I HA 0.192 4.362 4.170 -0.001 0.000 0.288 351 I C 0.263 176.378 176.117 -0.004 0.000 1.036 351 I CA -0.765 60.545 61.300 0.017 0.000 1.221 351 I CB 0.829 38.841 38.000 0.019 0.000 1.385 351 I HN 0.421 nan 8.210 nan 0.000 0.472 352 E N 5.030 125.237 120.200 0.012 0.000 2.392 352 E HA 0.081 4.431 4.350 -0.001 0.000 0.259 352 E C 0.417 177.029 176.600 0.021 0.000 1.108 352 E CA -0.028 56.380 56.400 0.015 0.000 0.916 352 E CB 0.432 30.148 29.700 0.026 0.000 0.989 352 E HN 0.498 nan 8.360 nan 0.000 0.432 353 N N -0.268 118.451 118.700 0.033 0.000 2.782 353 N HA -0.264 4.476 4.740 -0.001 0.000 0.251 353 N C 0.606 176.154 175.510 0.064 0.000 1.101 353 N CA 0.515 53.598 53.050 0.054 0.000 0.764 353 N CB -0.996 37.521 38.487 0.051 0.000 1.122 353 N HN 0.576 nan 8.380 nan 0.000 0.561 354 A N 0.526 123.363 122.820 0.027 0.000 2.076 354 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 354 A C 2.022 179.710 177.584 0.175 0.000 1.160 354 A CA 1.747 53.812 52.037 0.046 0.000 0.653 354 A CB -0.444 18.484 19.000 -0.120 0.000 0.801 354 A HN 0.481 nan 8.150 nan 0.000 0.455 355 R N -0.047 120.579 120.500 0.211 0.000 2.133 355 R HA -0.196 4.143 4.340 -0.001 0.000 0.247 355 R C 1.641 178.044 176.300 0.171 0.000 1.151 355 R CA 1.747 57.980 56.100 0.222 0.000 0.971 355 R CB -0.210 30.190 30.300 0.167 0.000 0.866 355 R HN 0.567 nan 8.270 nan 0.000 0.447 356 E N 0.272 120.569 120.200 0.163 0.000 2.204 356 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 356 E C 1.918 178.709 176.600 0.319 0.000 0.990 356 E CA 0.901 57.416 56.400 0.192 0.000 0.821 356 E CB -0.007 29.792 29.700 0.166 0.000 0.750 356 E HN 0.422 nan 8.360 nan 0.000 0.477 357 I N 0.388 121.159 120.570 0.334 0.000 2.333 357 I HA -0.132 4.038 4.170 -0.001 0.000 0.246 357 I C 2.482 178.811 176.117 0.353 0.000 1.106 357 I CA 0.561 62.150 61.300 0.482 0.000 1.411 357 I CB -1.300 36.933 38.000 0.388 0.000 1.082 357 I HN -0.098 nan 8.210 nan 0.000 0.420 358 V N 1.322 121.376 119.914 0.234 0.000 2.594 358 V HA -0.205 3.915 4.120 -0.001 0.000 0.253 358 V C 2.619 178.722 176.094 0.015 0.000 1.069 358 V CA 1.153 63.520 62.300 0.111 0.000 1.082 358 V CB -0.622 31.251 31.823 0.084 0.000 0.680 358 V HN 0.325 nan 8.190 nan 0.000 0.469 359 L N 0.315 121.560 121.223 0.036 0.000 2.127 359 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 359 L C 2.340 179.138 176.870 -0.119 0.000 1.089 359 L CA 1.572 56.392 54.840 -0.032 0.000 0.757 359 L CB -0.528 41.532 42.059 0.003 0.000 0.899 359 L HN 0.374 nan 8.230 nan 0.000 0.434 360 A N -0.982 121.743 122.820 -0.158 0.000 2.275 360 A HA 0.406 4.725 4.320 -0.001 0.000 0.212 360 A C 1.563 179.006 177.584 -0.235 0.000 1.201 360 A CA 0.611 52.435 52.037 -0.355 0.000 0.843 360 A CB -0.090 18.275 19.000 -1.060 0.000 0.873 360 A HN 0.482 nan 8.150 nan 0.000 0.492 361 G N -2.605 106.063 108.800 -0.219 0.000 2.144 361 G HA2 0.179 4.139 3.960 -0.001 0.000 0.218 361 G HA3 0.179 4.139 3.960 -0.001 0.000 0.218 361 G C 0.541 175.137 174.900 -0.507 0.000 0.988 361 G CA 0.066 44.935 45.100 -0.384 0.000 0.659 361 G HN 1.587 nan 8.290 nan 0.000 0.522 362 G N -1.033 107.608 108.800 -0.264 0.000 2.870 362 G HA2 0.744 4.704 3.960 -0.001 0.000 0.299 362 G HA3 0.744 4.704 3.960 -0.001 0.000 0.299 362 G C -0.851 174.198 174.900 0.249 0.000 1.324 362 G CA 0.155 45.172 45.100 -0.139 0.000 0.808 362 G HN 0.642 nan 8.290 nan 0.000 0.535 363 N N -2.365 116.528 118.700 0.322 0.000 3.439 363 N HA 0.295 5.035 4.740 -0.001 0.000 0.313 363 N C 1.230 176.886 175.510 0.243 0.000 1.598 363 N CA -0.940 52.279 53.050 0.282 0.000 0.830 363 N CB 1.405 40.044 38.487 0.253 0.000 1.849 363 N HN 0.246 nan 8.380 nan 0.000 0.598 364 I N 0.472 121.145 120.570 0.172 0.000 2.163 364 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 364 I C 2.085 178.284 176.117 0.136 0.000 1.085 364 I CA 1.492 62.854 61.300 0.104 0.000 1.347 364 I CB -0.393 37.694 38.000 0.144 0.000 1.044 364 I HN 0.583 nan 8.210 nan 0.000 0.408 365 H N 0.222 119.372 119.070 0.134 0.000 2.421 365 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 365 H C 2.263 177.673 175.328 0.137 0.000 1.087 365 H CA 1.895 58.022 56.048 0.131 0.000 1.330 365 H CB -0.089 29.745 29.762 0.120 0.000 1.388 365 H HN 0.385 nan 8.280 nan 0.000 0.526 366 C N 0.522 119.971 119.300 0.250 0.000 2.432 366 C HA -0.002 4.457 4.460 -0.001 0.000 0.282 366 C C 2.462 177.697 174.990 0.409 0.000 1.388 366 C CA 0.790 60.017 59.018 0.347 0.000 1.777 366 C CB -1.170 26.837 27.740 0.444 0.000 1.882 366 C HN 0.779 nan 8.230 nan 0.000 0.520 367 I N 0.039 120.727 120.570 0.197 0.000 3.883 367 I HA 0.160 4.329 4.170 -0.001 0.000 0.326 367 I C 0.529 176.623 176.117 -0.038 0.000 1.283 367 I CA 0.307 61.637 61.300 0.051 0.000 1.161 367 I CB -0.403 37.371 38.000 -0.378 0.000 1.012 367 I HN 0.270 nan 8.210 nan 0.000 0.421 368 T N -0.583 113.899 114.554 -0.121 0.000 2.932 368 T HA 0.657 5.007 4.350 -0.001 0.000 0.289 368 T C -0.597 174.034 174.700 -0.116 0.000 1.039 368 T CA -0.597 61.348 62.100 -0.258 0.000 1.024 368 T CB 2.428 70.784 68.868 -0.853 0.000 1.090 368 T HN 0.242 nan 8.240 nan 0.000 0.496 369 Q N 1.874 121.686 119.800 0.020 0.000 2.263 369 Q HA 0.276 4.616 4.340 -0.001 0.000 0.266 369 Q C -0.996 175.136 176.000 0.220 0.000 1.002 369 Q CA -0.631 55.258 55.803 0.143 0.000 0.790 369 Q CB 1.666 30.551 28.738 0.244 0.000 1.272 369 Q HN 0.776 nan 8.270 nan 0.000 0.435 370 Q N 2.574 122.468 119.800 0.157 0.000 2.327 370 Q HA 0.169 4.509 4.340 -0.001 0.000 0.254 370 Q C -0.924 175.098 176.000 0.036 0.000 0.952 370 Q CA -0.258 55.526 55.803 -0.032 0.000 0.884 370 Q CB 1.299 29.762 28.738 -0.459 0.000 1.224 370 Q HN 0.739 nan 8.270 nan 0.000 0.422 371 Q N 3.509 123.244 119.800 -0.108 0.000 2.400 371 Q HA 0.386 4.725 4.340 -0.001 0.000 0.255 371 Q C -2.412 173.443 176.000 -0.241 0.000 1.008 371 Q CA -2.086 53.425 55.803 -0.487 0.000 0.841 371 Q CB 1.435 29.934 28.738 -0.399 0.000 1.220 371 Q HN 0.399 nan 8.270 nan 0.000 0.474 372 P HA -0.023 nan 4.420 nan 0.000 0.269 372 P C -1.095 176.200 177.300 -0.008 0.000 1.217 372 P CA 0.058 63.171 63.100 0.021 0.000 0.783 372 P CB 0.589 32.300 31.700 0.018 0.000 0.898 373 A N 1.619 124.469 122.820 0.049 0.000 2.477 373 A HA 0.064 4.384 4.320 -0.001 0.000 0.246 373 A C 0.409 178.007 177.584 0.024 0.000 1.078 373 A CA -0.125 51.932 52.037 0.033 0.000 0.770 373 A CB -0.473 18.555 19.000 0.046 0.000 1.011 373 A HN 0.591 nan 8.150 nan 0.000 0.494 374 E N 2.853 123.066 120.200 0.023 0.000 2.223 374 E HA 0.317 4.666 4.350 -0.001 0.000 0.282 374 E C -2.195 174.425 176.600 0.034 0.000 1.046 374 E CA -1.682 54.737 56.400 0.032 0.000 0.857 374 E CB 0.327 30.050 29.700 0.038 0.000 1.055 374 E HN 0.434 nan 8.360 nan 0.000 0.409 375 P HA -0.002 nan 4.420 nan 0.000 0.267 375 P C -0.657 176.662 177.300 0.031 0.000 1.200 375 P CA -0.046 63.077 63.100 0.039 0.000 0.772 375 P CB 0.806 32.534 31.700 0.047 0.000 0.855 376 T N 0.000 114.571 114.554 0.029 0.000 3.816 376 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 376 T CA 0.000 62.114 62.100 0.023 0.000 1.349 376 T CB 0.000 68.881 68.868 0.021 0.000 0.612 376 T HN 0.000 nan 8.240 nan 0.000 0.658