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 3hu1_1_B DATA FIRST_RESID 12 DATA SEQUENCE LSTAILKQKN RPNRLIVDEA INEDNSVVSL SQPKMDELQL FRGDTVLLKG DATA SEQUENCE KKRREAVCIV LSDDTCSDEK IRMNRVVRNN LRVGLGDVIS IQPCPDVKYG DATA SEQUENCE KRIHVLPIDD TVEGITGNLF EVYLKPYFLE AYRPIRKGDI FLVRGGMRAV DATA SEQUENCE EFKVVETDPS PYCIVAPDTV IHCEGEPIKR EDEEESLNEV GYDDIGGCRK DATA SEQUENCE QLAQIKEMVE LPLRHPALFK AIGVKPPRGI LLYGPPGTGK TLIARAVANE DATA SEQUENCE TGAFFFLING PEIMSKLAGE SESNLRKAFE EAEKNAPAII FIDELDAIAP DATA SEQUENCE KREKTHGEVE RRIVSQLLTL MDGLKQRAHV IVMAATNRPN SIDPALRRFG DATA SEQUENCE RFDREVDIGI PDATGRLEIL QIHTKNMKLA DDVDLEQVAN ETHGHVGADL DATA SEQUENCE AALCSEAALQ AIRKKMDLID LEDETIDAEV MNSLAVTMDD FRWALSQSNP DATA SEQUENCE S 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.872 176.870 0.003 0.000 1.165 12 L CA 0.000 54.841 54.840 0.002 0.000 0.813 12 L CB 0.000 42.061 42.059 0.003 0.000 0.961 13 S N -1.283 114.420 115.700 0.005 0.000 2.439 13 S HA -0.009 4.462 4.470 0.002 0.000 0.224 13 S C 1.729 176.332 174.600 0.004 0.000 1.029 13 S CA 1.153 59.357 58.200 0.007 0.000 0.946 13 S CB -0.657 62.549 63.200 0.011 0.000 0.797 13 S HN 0.437 nan 8.310 nan 0.000 0.504 14 T N 1.791 116.345 114.554 -0.000 0.000 3.139 14 T HA 0.191 4.542 4.350 0.002 0.000 0.267 14 T C 1.683 176.379 174.700 -0.006 0.000 1.164 14 T CA 0.839 62.935 62.100 -0.006 0.000 1.075 14 T CB -0.917 67.947 68.868 -0.008 0.000 0.904 14 T HN 0.575 nan 8.240 nan 0.000 0.540 15 A N 1.099 123.918 122.820 -0.003 0.000 1.997 15 A HA -0.109 4.212 4.320 0.002 0.000 0.221 15 A C 2.144 179.727 177.584 -0.002 0.000 1.172 15 A CA 1.684 53.719 52.037 -0.003 0.000 0.645 15 A CB -0.725 18.273 19.000 -0.003 0.000 0.813 15 A HN 0.728 nan 8.150 nan 0.000 0.454 16 I N -1.113 119.457 120.570 0.001 0.000 2.493 16 I HA -0.145 4.026 4.170 0.002 0.000 0.254 16 I C 1.850 177.966 176.117 -0.001 0.000 1.160 16 I CA 1.017 62.321 61.300 0.006 0.000 1.445 16 I CB -0.014 37.998 38.000 0.019 0.000 1.086 16 I HN 0.323 nan 8.210 nan 0.000 0.433 17 L N 0.491 121.705 121.223 -0.014 0.000 2.313 17 L HA -0.016 4.325 4.340 0.002 0.000 0.214 17 L C 1.246 178.110 176.870 -0.010 0.000 1.119 17 L CA 0.277 55.102 54.840 -0.025 0.000 0.809 17 L CB -0.442 41.592 42.059 -0.040 0.000 0.933 17 L HN 0.087 nan 8.230 nan 0.000 0.449 18 K N 1.174 121.571 120.400 -0.004 0.000 2.448 18 K HA -0.092 4.229 4.320 0.002 0.000 0.278 18 K C 1.263 177.867 176.600 0.006 0.000 1.009 18 K CA -0.127 56.160 56.287 0.001 0.000 0.995 18 K CB 0.738 33.237 32.500 -0.001 0.000 0.917 18 K HN 0.053 nan 8.250 nan 0.000 0.481 19 Q N 3.682 123.487 119.800 0.008 0.000 2.269 19 Q HA -0.061 4.280 4.340 0.002 0.000 0.201 19 Q C -0.616 175.391 176.000 0.013 0.000 0.946 19 Q CA 0.930 56.741 55.803 0.014 0.000 0.877 19 Q CB -0.187 28.561 28.738 0.016 0.000 0.963 19 Q HN 0.595 nan 8.270 nan 0.000 0.472 20 K N 1.463 121.867 120.400 0.008 0.000 7.415 20 K HA -0.098 4.223 4.320 0.002 0.000 0.652 20 K C -1.064 175.540 176.600 0.006 0.000 2.588 20 K CA 0.656 56.947 56.287 0.005 0.000 1.948 20 K CB -0.336 32.167 32.500 0.004 0.000 2.086 20 K HN 0.342 nan 8.250 nan 0.000 0.274 21 N N 3.931 122.633 118.700 0.004 0.000 2.458 21 N HA 0.197 4.938 4.740 0.002 0.000 0.270 21 N C -0.350 175.161 175.510 0.003 0.000 1.102 21 N CA -0.097 52.955 53.050 0.003 0.000 0.967 21 N CB 0.713 39.201 38.487 0.002 0.000 1.078 21 N HN 0.278 nan 8.380 nan 0.000 0.471 22 R N 2.080 122.582 120.500 0.003 0.000 2.807 22 R HA 0.371 4.712 4.340 0.002 0.000 0.276 22 R C -1.565 174.736 176.300 0.001 0.000 0.979 22 R CA -1.532 54.570 56.100 0.002 0.000 0.928 22 R CB 1.195 31.498 30.300 0.004 0.000 1.191 22 R HN 0.257 nan 8.270 nan 0.000 0.471 23 P HA -0.221 nan 4.420 nan 0.000 0.218 23 P C 0.557 177.855 177.300 -0.003 0.000 1.154 23 P CA 1.626 64.724 63.100 -0.002 0.000 0.872 23 P CB 0.131 31.828 31.700 -0.005 0.000 0.790 24 N N -1.258 117.440 118.700 -0.004 0.000 2.270 24 N HA -0.016 4.725 4.740 0.002 0.000 0.198 24 N C 0.406 175.915 175.510 -0.002 0.000 1.117 24 N CA -0.084 52.963 53.050 -0.006 0.000 0.845 24 N CB 0.003 38.484 38.487 -0.009 0.000 0.980 24 N HN 0.085 nan 8.380 nan 0.000 0.486 25 R N 0.944 121.445 120.500 0.002 0.000 2.215 25 R HA 0.450 4.791 4.340 0.002 0.000 0.337 25 R C -0.893 175.409 176.300 0.004 0.000 1.010 25 R CA -0.301 55.802 56.100 0.004 0.000 0.871 25 R CB 0.626 30.930 30.300 0.008 0.000 1.134 25 R HN 0.137 nan 8.270 nan 0.000 0.477 26 L N 4.770 125.995 121.223 0.003 0.000 2.354 26 L HA 0.552 4.893 4.340 0.002 0.000 0.269 26 L C -0.249 176.624 176.870 0.005 0.000 1.005 26 L CA -1.026 53.816 54.840 0.003 0.000 0.819 26 L CB 2.249 44.309 42.059 0.001 0.000 1.311 26 L HN 0.445 nan 8.230 nan 0.000 0.423 27 I N 2.217 122.790 120.570 0.005 0.000 2.474 27 I HA 0.158 4.329 4.170 0.002 0.000 0.287 27 I C 0.194 176.314 176.117 0.005 0.000 1.048 27 I CA -0.736 60.568 61.300 0.005 0.000 1.383 27 I CB 1.407 39.410 38.000 0.005 0.000 1.412 27 I HN 0.303 nan 8.210 nan 0.000 0.531 28 V N 2.226 122.144 119.914 0.006 0.000 2.455 28 V HA 0.384 4.505 4.120 0.002 0.000 0.273 28 V C -0.369 175.729 176.094 0.006 0.000 1.045 28 V CA -0.229 62.075 62.300 0.006 0.000 0.976 28 V CB 0.989 32.816 31.823 0.007 0.000 0.993 28 V HN 0.627 nan 8.190 nan 0.000 0.475 29 D N 2.746 123.150 120.400 0.007 0.000 2.350 29 D HA 0.371 5.011 4.640 0.002 0.000 0.238 29 D C -0.291 176.013 176.300 0.008 0.000 0.989 29 D CA -0.575 53.429 54.000 0.007 0.000 0.921 29 D CB 2.260 43.063 40.800 0.006 0.000 1.297 29 D HN 0.877 nan 8.370 nan 0.000 0.490 30 E N 0.309 120.514 120.200 0.008 0.000 2.413 30 E HA 0.388 4.738 4.350 0.002 0.000 0.263 30 E C -1.026 175.580 176.600 0.010 0.000 1.015 30 E CA -0.297 56.108 56.400 0.010 0.000 0.916 30 E CB 0.701 30.407 29.700 0.009 0.000 0.947 30 E HN 0.353 nan 8.360 nan 0.000 0.440 31 A N 4.290 127.118 122.820 0.012 0.000 2.354 31 A HA 0.369 4.690 4.320 0.002 0.000 0.269 31 A C 1.051 178.643 177.584 0.012 0.000 1.109 31 A CA -0.010 52.034 52.037 0.013 0.000 0.800 31 A CB -0.020 18.990 19.000 0.016 0.000 1.045 31 A HN 0.794 nan 8.150 nan 0.000 0.489 32 I N -0.140 120.436 120.570 0.011 0.000 2.731 32 I HA 0.135 4.306 4.170 0.002 0.000 0.260 32 I C 0.668 176.791 176.117 0.011 0.000 1.138 32 I CA 0.296 61.602 61.300 0.010 0.000 1.461 32 I CB -0.090 37.914 38.000 0.008 0.000 1.128 32 I HN 0.458 nan 8.210 nan 0.000 0.438 33 N N 2.574 121.281 118.700 0.011 0.000 2.406 33 N HA 0.084 4.825 4.740 0.002 0.000 0.251 33 N C -0.246 175.274 175.510 0.017 0.000 1.069 33 N CA 0.208 53.265 53.050 0.012 0.000 0.947 33 N CB 0.854 39.346 38.487 0.008 0.000 1.111 33 N HN 0.295 nan 8.380 nan 0.000 0.497 34 E N 1.308 121.520 120.200 0.021 0.000 2.335 34 E HA 0.029 4.380 4.350 0.002 0.000 0.191 34 E C -0.906 175.720 176.600 0.043 0.000 1.077 34 E CA -0.183 56.236 56.400 0.031 0.000 1.010 34 E CB 0.089 29.808 29.700 0.031 0.000 1.141 34 E HN 0.517 nan 8.360 nan 0.000 0.452 35 D N -0.494 119.926 120.400 0.033 0.000 2.256 35 D HA 0.064 4.705 4.640 0.002 0.000 0.250 35 D C 0.852 177.182 176.300 0.050 0.000 1.093 35 D CA -0.214 53.808 54.000 0.037 0.000 0.882 35 D CB 0.855 41.653 40.800 -0.003 0.000 1.185 35 D HN -0.111 nan 8.370 nan 0.000 0.437 36 N N 1.255 120.012 118.700 0.096 0.000 2.348 36 N HA -0.121 4.620 4.740 0.002 0.000 0.185 36 N C 0.958 176.501 175.510 0.055 0.000 1.019 36 N CA 0.638 53.756 53.050 0.113 0.000 0.880 36 N CB 0.045 38.667 38.487 0.225 0.000 0.965 36 N HN 0.213 nan 8.380 nan 0.000 0.437 37 S N -0.441 115.261 115.700 0.003 0.000 2.575 37 S HA 0.144 4.615 4.470 0.002 0.000 0.215 37 S C 0.419 175.011 174.600 -0.013 0.000 0.966 37 S CA -0.278 57.909 58.200 -0.022 0.000 0.911 37 S CB 0.615 63.774 63.200 -0.069 0.000 0.780 37 S HN 0.053 nan 8.310 nan 0.000 0.514 38 V N 2.703 122.615 119.914 -0.002 0.000 2.495 38 V HA 0.677 4.798 4.120 0.002 0.000 0.298 38 V C -0.810 175.286 176.094 0.004 0.000 1.031 38 V CA -0.653 61.646 62.300 -0.002 0.000 0.871 38 V CB 1.726 33.547 31.823 -0.003 0.000 0.988 38 V HN 0.138 nan 8.190 nan 0.000 0.432 39 V N 3.584 123.498 119.914 -0.000 0.000 2.769 39 V HA 0.824 4.945 4.120 0.002 0.000 0.312 39 V C -0.208 175.888 176.094 0.002 0.000 1.061 39 V CA -0.426 61.874 62.300 0.001 0.000 0.931 39 V CB 1.917 33.738 31.823 -0.004 0.000 1.010 39 V HN 0.781 nan 8.190 nan 0.000 0.433 40 S N 4.212 119.915 115.700 0.004 0.000 2.482 40 S HA 0.866 5.337 4.470 0.002 0.000 0.303 40 S C -0.599 174.004 174.600 0.005 0.000 1.091 40 S CA -0.590 57.613 58.200 0.005 0.000 1.057 40 S CB 1.224 64.428 63.200 0.007 0.000 1.031 40 S HN 0.715 nan 8.310 nan 0.000 0.485 41 L N 1.789 123.016 121.223 0.007 0.000 2.371 41 L HA 0.569 4.910 4.340 0.002 0.000 0.262 41 L C 0.344 177.220 176.870 0.009 0.000 1.006 41 L CA -0.966 53.878 54.840 0.007 0.000 0.818 41 L CB 2.197 44.259 42.059 0.006 0.000 1.354 41 L HN 0.737 nan 8.230 nan 0.000 0.415 42 S N 0.111 115.816 115.700 0.009 0.000 2.568 42 S HA 0.001 4.472 4.470 0.002 0.000 0.282 42 S C 0.639 175.247 174.600 0.013 0.000 1.338 42 S CA -0.187 58.019 58.200 0.010 0.000 1.045 42 S CB 1.505 64.710 63.200 0.008 0.000 0.873 42 S HN 0.702 nan 8.310 nan 0.000 0.516 43 Q N 2.681 122.490 119.800 0.014 0.000 2.084 43 Q HA 0.033 4.373 4.340 0.002 0.000 0.202 43 Q C -0.965 175.048 176.000 0.021 0.000 0.978 43 Q CA 2.029 57.844 55.803 0.019 0.000 0.844 43 Q CB -1.672 27.076 28.738 0.017 0.000 0.898 43 Q HN 0.701 nan 8.270 nan 0.000 0.426 44 P HA -0.151 nan 4.420 nan 0.000 0.216 44 P C 0.701 178.010 177.300 0.015 0.000 1.150 44 P CA 1.600 64.710 63.100 0.016 0.000 0.837 44 P CB -0.024 31.682 31.700 0.011 0.000 0.786 45 K N -0.662 119.745 120.400 0.012 0.000 2.148 45 K HA 0.015 4.336 4.320 0.002 0.000 0.204 45 K C 2.005 178.611 176.600 0.009 0.000 1.050 45 K CA 1.335 57.627 56.287 0.009 0.000 0.942 45 K CB -0.835 31.669 32.500 0.006 0.000 0.724 45 K HN 0.054 nan 8.250 nan 0.000 0.446 46 M N 0.344 119.954 119.600 0.018 0.000 2.254 46 M HA -0.121 4.360 4.480 0.002 0.000 0.265 46 M C 0.960 177.281 176.300 0.035 0.000 1.066 46 M CA 1.371 56.685 55.300 0.025 0.000 1.123 46 M CB -0.109 32.516 32.600 0.041 0.000 1.388 46 M HN 0.076 nan 8.290 nan 0.000 0.425 47 D N 0.130 120.555 120.400 0.042 0.000 2.149 47 D HA -0.139 4.502 4.640 0.002 0.000 0.201 47 D C 1.764 178.081 176.300 0.028 0.000 0.972 47 D CA 0.998 55.030 54.000 0.052 0.000 0.835 47 D CB -0.255 40.575 40.800 0.051 0.000 0.966 47 D HN 0.448 nan 8.370 nan 0.000 0.476 48 E N 0.228 120.438 120.200 0.015 0.000 2.150 48 E HA -0.075 4.276 4.350 0.002 0.000 0.193 48 E C 1.533 178.129 176.600 -0.007 0.000 0.985 48 E CA 0.454 56.857 56.400 0.005 0.000 0.814 48 E CB 0.150 29.852 29.700 0.004 0.000 0.752 48 E HN 0.249 nan 8.360 nan 0.000 0.466 49 L N 0.335 121.549 121.223 -0.015 0.000 2.667 49 L HA 0.136 4.477 4.340 0.002 0.000 0.232 49 L C 0.029 176.858 176.870 -0.068 0.000 1.138 49 L CA -0.057 54.762 54.840 -0.035 0.000 0.921 49 L CB 0.189 42.228 42.059 -0.033 0.000 1.180 49 L HN 0.018 nan 8.230 nan 0.000 0.487 50 Q N 1.101 120.861 119.800 -0.066 0.000 2.439 50 Q HA -0.184 4.157 4.340 0.002 0.000 0.325 50 Q C -0.693 175.142 176.000 -0.276 0.000 1.372 50 Q CA 0.577 56.295 55.803 -0.141 0.000 0.909 50 Q CB -1.314 27.331 28.738 -0.156 0.000 1.167 50 Q HN 0.468 nan 8.270 nan 0.000 0.418 51 L N 1.204 122.335 121.223 -0.152 0.000 2.295 51 L HA 0.485 4.826 4.340 0.002 0.000 0.281 51 L C 0.286 177.174 176.870 0.031 0.000 1.018 51 L CA -0.524 54.233 54.840 -0.139 0.000 0.841 51 L CB 0.614 42.638 42.059 -0.060 0.000 1.218 51 L HN 0.142 nan 8.230 nan 0.000 0.424 52 F N 1.568 121.510 119.950 -0.013 0.000 2.440 52 F HA 0.297 4.825 4.527 0.002 0.000 0.323 52 F C 1.192 176.983 175.800 -0.015 0.000 1.192 52 F CA -0.918 57.074 58.000 -0.013 0.000 1.252 52 F CB 0.531 39.523 39.000 -0.014 0.000 1.214 52 F HN 0.430 nan 8.300 nan 0.000 0.578 53 R N 0.492 121.112 120.500 0.199 0.000 2.489 53 R HA 0.212 4.553 4.340 0.002 0.000 0.287 53 R C 0.812 177.159 176.300 0.077 0.000 1.053 53 R CA 0.986 57.142 56.100 0.094 0.000 1.036 53 R CB 0.189 30.520 30.300 0.051 0.000 0.966 53 R HN 0.937 nan 8.270 nan 0.000 0.432 54 G N 2.952 111.780 108.800 0.046 0.000 2.148 54 G HA2 -0.242 3.719 3.960 0.002 0.000 0.254 54 G HA3 -0.242 3.719 3.960 0.002 0.000 0.254 54 G C -0.388 174.525 174.900 0.022 0.000 0.981 54 G CA 0.229 45.346 45.100 0.027 0.000 0.670 54 G HN 0.650 nan 8.290 nan 0.000 0.528 55 D N 1.387 121.804 120.400 0.029 0.000 2.382 55 D HA 0.434 5.075 4.640 0.002 0.000 0.245 55 D C 1.256 177.540 176.300 -0.027 0.000 1.120 55 D CA 0.936 54.936 54.000 -0.000 0.000 0.890 55 D CB 0.876 41.665 40.800 -0.019 0.000 1.201 55 D HN 0.393 nan 8.370 nan 0.000 0.433 56 T N -1.238 113.289 114.554 -0.044 0.000 2.834 56 T HA 0.428 4.779 4.350 0.002 0.000 0.298 56 T C 0.422 175.074 174.700 -0.081 0.000 0.966 56 T CA -0.853 61.210 62.100 -0.063 0.000 1.141 56 T CB 0.499 69.323 68.868 -0.073 0.000 0.905 56 T HN 0.207 nan 8.240 nan 0.000 0.535 57 V N 1.258 121.119 119.914 -0.089 0.000 2.864 57 V HA 0.824 4.945 4.120 0.002 0.000 0.314 57 V C -0.728 175.284 176.094 -0.136 0.000 1.073 57 V CA -1.476 60.765 62.300 -0.098 0.000 0.956 57 V CB 1.706 33.488 31.823 -0.068 0.000 1.023 57 V HN 0.830 nan 8.190 nan 0.000 0.435 58 L N 4.130 125.268 121.223 -0.142 0.000 2.287 58 L HA 0.693 5.034 4.340 0.002 0.000 0.287 58 L C -0.764 176.048 176.870 -0.095 0.000 1.022 58 L CA -0.201 54.538 54.840 -0.167 0.000 0.814 58 L CB 0.974 42.909 42.059 -0.206 0.000 1.217 58 L HN 0.753 nan 8.230 nan 0.000 0.420 59 L N 5.229 126.404 121.223 -0.080 0.000 2.329 59 L HA 0.568 4.909 4.340 0.002 0.000 0.279 59 L C -0.301 176.553 176.870 -0.027 0.000 1.014 59 L CA -0.706 54.109 54.840 -0.042 0.000 0.814 59 L CB 1.523 43.564 42.059 -0.030 0.000 1.257 59 L HN 0.536 nan 8.230 nan 0.000 0.424 60 K N 1.385 121.778 120.400 -0.012 0.000 2.323 60 K HA 0.620 4.941 4.320 0.002 0.000 0.259 60 K C 0.097 176.701 176.600 0.006 0.000 0.947 60 K CA -0.419 55.868 56.287 0.002 0.000 0.819 60 K CB 2.328 34.833 32.500 0.009 0.000 1.109 60 K HN 0.740 nan 8.250 nan 0.000 0.429 61 G N 2.061 110.866 108.800 0.008 0.000 3.019 61 G HA2 0.319 4.280 3.960 0.002 0.000 0.152 61 G HA3 0.319 4.280 3.960 0.002 0.000 0.152 61 G C -0.694 174.211 174.900 0.009 0.000 1.320 61 G CA -0.451 44.654 45.100 0.008 0.000 1.013 61 G HN 0.379 nan 8.290 nan 0.000 0.593 62 K N -0.142 120.259 120.400 0.002 0.000 2.090 62 K HA 0.392 4.713 4.320 0.002 0.000 0.249 62 K C -0.301 176.283 176.600 -0.026 0.000 0.995 62 K CA -0.392 55.892 56.287 -0.005 0.000 0.914 62 K CB 0.940 33.435 32.500 -0.008 0.000 1.057 62 K HN 0.372 nan 8.250 nan 0.000 0.462 63 K N 1.035 121.403 120.400 -0.053 0.000 3.035 63 K HA -0.268 4.053 4.320 0.002 0.000 0.262 63 K C -0.290 176.271 176.600 -0.064 0.000 1.024 63 K CA 0.954 57.185 56.287 -0.093 0.000 0.748 63 K CB -1.163 31.273 32.500 -0.107 0.000 1.247 63 K HN 0.775 nan 8.250 nan 0.000 0.482 64 R N -1.020 119.459 120.500 -0.034 0.000 3.875 64 R HA -0.207 4.134 4.340 0.002 0.000 0.321 64 R C -0.853 175.449 176.300 0.003 0.000 1.196 64 R CA 1.264 57.358 56.100 -0.010 0.000 0.868 64 R CB -0.623 29.666 30.300 -0.018 0.000 1.333 64 R HN 0.261 nan 8.270 nan 0.000 0.522 65 R N 1.055 121.556 120.500 0.001 0.000 2.459 65 R HA 0.407 4.748 4.340 0.002 0.000 0.281 65 R C -0.176 176.136 176.300 0.020 0.000 1.050 65 R CA -0.193 55.914 56.100 0.012 0.000 1.055 65 R CB 1.078 31.381 30.300 0.005 0.000 1.045 65 R HN 0.390 nan 8.270 nan 0.000 0.495 66 E N -0.183 120.036 120.200 0.030 0.000 2.383 66 E HA 0.684 5.035 4.350 0.002 0.000 0.275 66 E C -1.398 175.214 176.600 0.021 0.000 0.918 66 E CA -0.886 55.528 56.400 0.022 0.000 0.764 66 E CB 2.607 32.329 29.700 0.037 0.000 1.252 66 E HN 0.637 nan 8.360 nan 0.000 0.449 67 A N 0.938 123.752 122.820 -0.010 0.000 2.486 67 A HA 0.617 4.938 4.320 0.002 0.000 0.300 67 A C -1.097 176.445 177.584 -0.070 0.000 1.048 67 A CA -0.755 51.275 52.037 -0.011 0.000 0.696 67 A CB 1.328 20.333 19.000 0.009 0.000 1.278 67 A HN 0.347 nan 8.150 nan 0.000 0.405 68 V N -0.966 118.902 119.914 -0.077 0.000 2.370 68 V HA 0.734 4.855 4.120 0.002 0.000 0.283 68 V C -0.160 175.895 176.094 -0.066 0.000 1.023 68 V CA -0.742 61.481 62.300 -0.127 0.000 0.857 68 V CB 0.029 31.732 31.823 -0.200 0.000 0.985 68 V HN 0.948 nan 8.190 nan 0.000 0.443 69 C N 4.570 123.830 119.300 -0.066 0.000 2.848 69 C HA 0.687 5.147 4.460 0.002 0.000 0.317 69 C C -0.014 174.952 174.990 -0.040 0.000 1.260 69 C CA -0.748 58.247 59.018 -0.038 0.000 1.656 69 C CB 1.913 29.637 27.740 -0.026 0.000 2.174 69 C HN 0.992 nan 8.230 nan 0.000 0.479 70 I N 1.492 122.047 120.570 -0.025 0.000 2.353 70 I HA 0.447 4.618 4.170 0.002 0.000 0.293 70 I C -0.304 175.806 176.117 -0.012 0.000 0.992 70 I CA 0.001 61.290 61.300 -0.018 0.000 1.268 70 I CB 0.995 38.989 38.000 -0.009 0.000 1.387 70 I HN 0.440 nan 8.210 nan 0.000 0.478 71 V N 8.534 128.443 119.914 -0.008 0.000 2.439 71 V HA 0.504 4.624 4.120 0.002 0.000 0.282 71 V C -0.389 175.711 176.094 0.010 0.000 1.039 71 V CA -0.286 62.013 62.300 -0.002 0.000 0.913 71 V CB 1.303 33.121 31.823 -0.007 0.000 0.983 71 V HN 0.541 nan 8.190 nan 0.000 0.460 72 L N 5.331 126.560 121.223 0.010 0.000 2.354 72 L HA 0.625 4.966 4.340 0.002 0.000 0.264 72 L C 0.022 176.900 176.870 0.014 0.000 1.008 72 L CA -0.728 54.120 54.840 0.014 0.000 0.819 72 L CB 2.610 44.675 42.059 0.010 0.000 1.339 72 L HN 0.683 nan 8.230 nan 0.000 0.420 73 S N -0.627 115.083 115.700 0.017 0.000 2.523 73 S HA 0.458 4.929 4.470 0.002 0.000 0.275 73 S C -0.822 173.784 174.600 0.011 0.000 1.281 73 S CA -0.666 57.543 58.200 0.016 0.000 1.050 73 S CB 1.588 64.799 63.200 0.019 0.000 0.937 73 S HN 0.573 nan 8.310 nan 0.000 0.492 74 D N 0.548 120.954 120.400 0.010 0.000 2.619 74 D HA 0.408 5.049 4.640 0.002 0.000 0.241 74 D C -0.419 175.885 176.300 0.007 0.000 1.087 74 D CA -0.651 53.354 54.000 0.008 0.000 0.851 74 D CB 2.169 42.973 40.800 0.007 0.000 1.474 74 D HN 0.456 nan 8.370 nan 0.000 0.478 75 D N 0.307 120.711 120.400 0.006 0.000 2.259 75 D HA -0.032 4.609 4.640 0.002 0.000 0.216 75 D C 1.591 177.894 176.300 0.005 0.000 0.961 75 D CA 0.610 54.613 54.000 0.006 0.000 0.878 75 D CB 0.066 40.869 40.800 0.005 0.000 1.009 75 D HN 0.401 nan 8.370 nan 0.000 0.490 76 T N -0.385 114.172 114.554 0.005 0.000 2.977 76 T HA -0.124 4.226 4.350 0.002 0.000 0.271 76 T C 0.808 175.511 174.700 0.005 0.000 1.105 76 T CA 0.371 62.474 62.100 0.005 0.000 1.116 76 T CB -0.576 68.294 68.868 0.005 0.000 0.878 76 T HN 0.205 nan 8.240 nan 0.000 0.509 77 C N 2.781 122.085 119.300 0.005 0.000 2.593 77 C HA 0.576 5.036 4.460 0.002 0.000 0.409 77 C C 0.932 175.926 174.990 0.005 0.000 1.304 77 C CA -0.872 58.150 59.018 0.006 0.000 2.007 77 C CB -0.562 27.182 27.740 0.006 0.000 2.614 77 C HN 0.503 nan 8.230 nan 0.000 0.585 78 S N 4.254 119.957 115.700 0.005 0.000 2.600 78 S HA 0.064 4.535 4.470 0.002 0.000 0.265 78 S C 0.883 175.486 174.600 0.005 0.000 1.325 78 S CA -0.334 57.868 58.200 0.005 0.000 1.002 78 S CB 0.817 64.019 63.200 0.004 0.000 0.921 78 S HN 0.868 nan 8.310 nan 0.000 0.554 79 D N 1.660 122.063 120.400 0.005 0.000 2.106 79 D HA -0.131 4.509 4.640 0.002 0.000 0.191 79 D C 1.303 177.606 176.300 0.004 0.000 0.997 79 D CA 1.479 55.482 54.000 0.005 0.000 0.834 79 D CB -0.126 40.676 40.800 0.005 0.000 0.956 79 D HN 0.675 nan 8.370 nan 0.000 0.448 80 E N -0.021 120.182 120.200 0.004 0.000 2.335 80 E HA 0.221 4.572 4.350 0.002 0.000 0.191 80 E C -0.217 176.385 176.600 0.003 0.000 1.077 80 E CA -0.035 56.367 56.400 0.003 0.000 1.010 80 E CB -0.136 29.566 29.700 0.003 0.000 1.141 80 E HN 0.056 nan 8.360 nan 0.000 0.452 81 K N 0.380 120.782 120.400 0.004 0.000 2.385 81 K HA 0.604 4.925 4.320 0.002 0.000 0.248 81 K C -1.190 175.412 176.600 0.004 0.000 0.955 81 K CA -1.053 55.236 56.287 0.004 0.000 0.816 81 K CB 2.270 34.773 32.500 0.004 0.000 1.250 81 K HN 0.127 nan 8.250 nan 0.000 0.434 82 I N 1.534 122.106 120.570 0.004 0.000 2.498 82 I HA 0.358 4.529 4.170 0.002 0.000 0.290 82 I C -1.047 175.073 176.117 0.005 0.000 1.032 82 I CA -0.692 60.610 61.300 0.003 0.000 1.073 82 I CB 1.170 39.171 38.000 0.001 0.000 1.251 82 I HN 0.467 nan 8.210 nan 0.000 0.426 83 R N 8.763 129.267 120.500 0.006 0.000 2.265 83 R HA 0.710 5.050 4.340 0.002 0.000 0.319 83 R C -1.010 175.295 176.300 0.009 0.000 1.006 83 R CA -0.586 55.519 56.100 0.008 0.000 0.880 83 R CB 1.544 31.849 30.300 0.008 0.000 1.077 83 R HN 0.681 nan 8.270 nan 0.000 0.454 84 M N 0.273 119.880 119.600 0.012 0.000 2.465 84 M HA 0.359 4.840 4.480 0.002 0.000 0.284 84 M C -1.046 175.266 176.300 0.020 0.000 1.212 84 M CA -1.324 53.985 55.300 0.015 0.000 0.910 84 M CB 1.927 34.536 32.600 0.014 0.000 1.725 84 M HN 0.374 nan 8.290 nan 0.000 0.477 85 N N 1.471 120.187 118.700 0.027 0.000 2.322 85 N HA 0.362 5.103 4.740 0.002 0.000 0.270 85 N C 0.221 175.750 175.510 0.031 0.000 1.286 85 N CA -0.353 52.715 53.050 0.030 0.000 0.948 85 N CB 0.501 39.011 38.487 0.038 0.000 1.164 85 N HN 0.825 nan 8.380 nan 0.000 0.551 86 R N -1.023 119.495 120.500 0.031 0.000 2.096 86 R HA -0.048 4.293 4.340 0.002 0.000 0.235 86 R C 1.730 178.053 176.300 0.037 0.000 1.127 86 R CA 1.116 57.233 56.100 0.028 0.000 0.968 86 R CB -0.653 29.660 30.300 0.022 0.000 0.861 86 R HN 0.394 nan 8.270 nan 0.000 0.440 87 V N 0.433 120.379 119.914 0.054 0.000 2.343 87 V HA -0.223 3.898 4.120 0.002 0.000 0.247 87 V C 2.341 178.482 176.094 0.078 0.000 1.051 87 V CA 1.645 63.991 62.300 0.078 0.000 1.036 87 V CB -0.259 31.633 31.823 0.116 0.000 0.654 87 V HN 0.121 nan 8.190 nan 0.000 0.451 88 V N -0.431 119.522 119.914 0.065 0.000 2.307 88 V HA -0.215 3.905 4.120 0.002 0.000 0.245 88 V C 2.518 178.635 176.094 0.037 0.000 1.045 88 V CA 1.915 64.246 62.300 0.051 0.000 1.024 88 V CB -0.796 31.050 31.823 0.038 0.000 0.651 88 V HN 0.419 nan 8.190 nan 0.000 0.449 89 R N 0.071 120.589 120.500 0.030 0.000 2.096 89 R HA -0.180 4.161 4.340 0.002 0.000 0.235 89 R C 2.218 178.529 176.300 0.020 0.000 1.127 89 R CA 1.910 58.023 56.100 0.021 0.000 0.968 89 R CB -0.387 29.923 30.300 0.017 0.000 0.861 89 R HN 0.576 nan 8.270 nan 0.000 0.440 90 N N 0.208 118.923 118.700 0.025 0.000 2.106 90 N HA -0.117 4.624 4.740 0.002 0.000 0.188 90 N C 1.210 176.735 175.510 0.026 0.000 1.029 90 N CA 1.424 54.487 53.050 0.022 0.000 0.848 90 N CB -0.060 38.441 38.487 0.024 0.000 1.007 90 N HN 0.263 nan 8.380 nan 0.000 0.423 91 N N -0.248 118.478 118.700 0.043 0.000 2.289 91 N HA -0.053 4.688 4.740 0.002 0.000 0.184 91 N C 0.847 176.376 175.510 0.033 0.000 1.016 91 N CA 0.559 53.639 53.050 0.049 0.000 0.872 91 N CB 0.046 38.578 38.487 0.075 0.000 0.973 91 N HN 0.206 nan 8.380 nan 0.000 0.433 92 L N 0.503 121.741 121.223 0.024 0.000 2.592 92 L HA 0.199 4.540 4.340 0.002 0.000 0.227 92 L C 0.079 176.952 176.870 0.006 0.000 1.127 92 L CA -0.082 54.766 54.840 0.014 0.000 0.884 92 L CB 0.113 42.179 42.059 0.012 0.000 1.065 92 L HN 0.083 nan 8.230 nan 0.000 0.457 93 R N 0.184 120.686 120.500 0.004 0.000 3.416 93 R HA -0.136 4.205 4.340 0.002 0.000 0.263 93 R C -0.533 175.764 176.300 -0.005 0.000 1.053 93 R CA 0.776 56.873 56.100 -0.006 0.000 0.705 93 R CB -2.668 27.621 30.300 -0.018 0.000 1.124 93 R HN 0.313 nan 8.270 nan 0.000 0.444 94 V N -3.341 116.574 119.914 0.001 0.000 2.769 94 V HA 0.990 5.111 4.120 0.002 0.000 0.312 94 V C 0.725 176.821 176.094 0.003 0.000 1.061 94 V CA -0.301 62.001 62.300 0.003 0.000 0.931 94 V CB 2.550 34.377 31.823 0.006 0.000 1.010 94 V HN 0.240 nan 8.190 nan 0.000 0.433 95 G N 2.305 111.107 108.800 0.003 0.000 2.471 95 G HA2 0.629 4.590 3.960 0.002 0.000 0.332 95 G HA3 0.629 4.590 3.960 0.002 0.000 0.332 95 G C -0.754 174.149 174.900 0.005 0.000 1.176 95 G CA -1.246 43.855 45.100 0.003 0.000 0.949 95 G HN 0.897 nan 8.290 nan 0.000 0.488 96 L N 1.068 122.294 121.223 0.005 0.000 2.640 96 L HA 0.286 4.626 4.340 0.002 0.000 0.280 96 L C 1.649 178.522 176.870 0.005 0.000 1.229 96 L CA 2.136 56.980 54.840 0.006 0.000 0.919 96 L CB 0.228 42.291 42.059 0.005 0.000 1.168 96 L HN 1.140 nan 8.230 nan 0.000 0.496 97 G N 0.958 109.762 108.800 0.006 0.000 2.232 97 G HA2 -0.217 3.743 3.960 0.002 0.000 0.226 97 G HA3 -0.217 3.743 3.960 0.002 0.000 0.226 97 G C 0.105 175.009 174.900 0.007 0.000 0.996 97 G CA -0.176 44.928 45.100 0.006 0.000 0.626 97 G HN 0.571 nan 8.290 nan 0.000 0.509 98 D N 0.908 121.312 120.400 0.007 0.000 2.341 98 D HA 0.461 5.102 4.640 0.002 0.000 0.245 98 D C 1.098 177.404 176.300 0.009 0.000 1.106 98 D CA 0.470 54.475 54.000 0.009 0.000 0.905 98 D CB 1.793 42.599 40.800 0.009 0.000 1.202 98 D HN 0.886 nan 8.370 nan 0.000 0.426 99 V N -0.490 119.431 119.914 0.012 0.000 2.607 99 V HA 0.642 4.763 4.120 0.002 0.000 0.289 99 V C 0.112 176.213 176.094 0.012 0.000 1.053 99 V CA -0.657 61.650 62.300 0.011 0.000 0.996 99 V CB 0.706 32.537 31.823 0.012 0.000 0.995 99 V HN 0.442 nan 8.190 nan 0.000 0.476 100 I N 1.313 121.888 120.570 0.009 0.000 2.934 100 I HA 0.811 4.981 4.170 0.002 0.000 0.306 100 I C -0.014 176.106 176.117 0.005 0.000 1.110 100 I CA -0.704 60.600 61.300 0.007 0.000 1.019 100 I CB 2.043 40.046 38.000 0.004 0.000 1.227 100 I HN 0.516 nan 8.210 nan 0.000 0.434 101 S N 3.416 119.118 115.700 0.004 0.000 2.586 101 S HA 0.676 5.147 4.470 0.002 0.000 0.274 101 S C -0.439 174.155 174.600 -0.009 0.000 1.281 101 S CA -0.432 57.768 58.200 0.001 0.000 1.035 101 S CB 0.968 64.171 63.200 0.005 0.000 0.962 101 S HN 0.651 nan 8.310 nan 0.000 0.512 102 I N 2.135 122.697 120.570 -0.013 0.000 2.465 102 I HA 0.433 4.604 4.170 0.002 0.000 0.291 102 I C -0.922 175.177 176.117 -0.030 0.000 1.014 102 I CA -0.423 60.863 61.300 -0.024 0.000 1.093 102 I CB 1.596 39.582 38.000 -0.023 0.000 1.267 102 I HN 0.548 nan 8.210 nan 0.000 0.431 103 Q N 8.199 127.973 119.800 -0.043 0.000 2.356 103 Q HA 0.551 4.891 4.340 0.002 0.000 0.270 103 Q C -2.567 173.395 176.000 -0.063 0.000 1.058 103 Q CA -2.045 53.731 55.803 -0.046 0.000 0.802 103 Q CB 2.649 31.362 28.738 -0.042 0.000 1.303 103 Q HN 0.340 nan 8.270 nan 0.000 0.444 104 P HA -0.011 nan 4.420 nan 0.000 0.269 104 P C -0.663 176.594 177.300 -0.073 0.000 1.209 104 P CA -0.034 63.019 63.100 -0.079 0.000 0.776 104 P CB 0.732 32.379 31.700 -0.089 0.000 0.876 105 C N 5.010 124.262 119.300 -0.080 0.000 3.471 105 C HA 0.306 4.767 4.460 0.002 0.000 0.191 105 C C -1.711 173.248 174.990 -0.051 0.000 1.480 105 C CA -1.373 57.600 59.018 -0.075 0.000 1.281 105 C CB -0.583 27.074 27.740 -0.139 0.000 1.898 105 C HN 0.441 nan 8.230 nan 0.000 0.533 106 P HA 0.114 nan 4.420 nan 0.000 0.253 106 P C 0.939 178.234 177.300 -0.009 0.000 1.260 106 P CA 0.801 63.881 63.100 -0.032 0.000 0.800 106 P CB 0.120 31.797 31.700 -0.038 0.000 1.162 107 D N -0.131 120.280 120.400 0.019 0.000 2.224 107 D HA -0.032 4.609 4.640 0.002 0.000 0.205 107 D C 0.425 176.755 176.300 0.051 0.000 0.965 107 D CA 0.569 54.597 54.000 0.048 0.000 0.852 107 D CB 0.010 40.866 40.800 0.093 0.000 0.947 107 D HN 0.013 nan 8.370 nan 0.000 0.494 108 V N 2.796 122.741 119.914 0.052 0.000 2.539 108 V HA -0.098 4.023 4.120 0.002 0.000 0.300 108 V C 0.733 176.799 176.094 -0.048 0.000 1.019 108 V CA 0.205 62.535 62.300 0.050 0.000 1.160 108 V CB -0.303 31.534 31.823 0.023 0.000 0.901 108 V HN -0.019 nan 8.190 nan 0.000 0.481 109 K N 4.024 124.417 120.400 -0.013 0.000 2.168 109 K HA 0.422 4.743 4.320 0.002 0.000 0.258 109 K C -0.601 175.961 176.600 -0.064 0.000 1.010 109 K CA -0.550 55.732 56.287 -0.009 0.000 0.929 109 K CB 0.501 33.028 32.500 0.044 0.000 0.998 109 K HN 0.512 nan 8.250 nan 0.000 0.479 110 Y N 0.439 120.776 120.300 0.062 0.000 2.425 110 Y HA 0.108 4.659 4.550 0.002 0.000 0.331 110 Y C 1.372 177.297 175.900 0.042 0.000 1.157 110 Y CA 0.100 58.242 58.100 0.070 0.000 1.372 110 Y CB 0.556 39.064 38.460 0.080 0.000 1.253 110 Y HN 0.683 nan 8.280 nan 0.000 0.536 111 G N 2.688 111.590 108.800 0.171 0.000 2.441 111 G HA2 0.128 4.089 3.960 0.002 0.000 0.243 111 G HA3 0.128 4.089 3.960 0.002 0.000 0.243 111 G C 0.467 175.409 174.900 0.071 0.000 1.281 111 G CA -0.426 44.725 45.100 0.084 0.000 0.854 111 G HN 0.735 nan 8.290 nan 0.000 0.560 112 K N 0.743 121.172 120.400 0.048 0.000 2.108 112 K HA 0.196 4.517 4.320 0.002 0.000 0.204 112 K C 0.916 177.530 176.600 0.023 0.000 1.036 112 K CA 0.696 57.004 56.287 0.036 0.000 0.965 112 K CB 0.284 32.806 32.500 0.037 0.000 0.804 112 K HN 0.493 nan 8.250 nan 0.000 0.454 113 R N 0.466 120.990 120.500 0.039 0.000 2.564 113 R HA 0.404 4.745 4.340 0.002 0.000 0.284 113 R C -1.120 175.226 176.300 0.077 0.000 1.031 113 R CA -0.617 55.527 56.100 0.074 0.000 0.904 113 R CB 1.811 32.197 30.300 0.143 0.000 1.199 113 R HN 0.217 nan 8.270 nan 0.000 0.443 114 I N -1.854 118.753 120.570 0.061 0.000 2.797 114 I HA 0.563 4.734 4.170 0.002 0.000 0.307 114 I C -0.814 175.403 176.117 0.166 0.000 1.033 114 I CA -0.913 60.438 61.300 0.084 0.000 1.071 114 I CB 2.252 40.254 38.000 0.003 0.000 1.255 114 I HN 0.594 nan 8.210 nan 0.000 0.445 115 H N 3.942 123.070 119.070 0.097 0.000 2.800 115 H HA 0.698 5.255 4.556 0.002 0.000 0.322 115 H C -1.272 174.135 175.328 0.132 0.000 0.979 115 H CA -0.705 55.412 56.048 0.115 0.000 1.277 115 H CB 1.564 31.369 29.762 0.071 0.000 1.484 115 H HN 0.688 nan 8.280 nan 0.000 0.512 116 V N 3.650 123.660 119.914 0.160 0.000 2.715 116 V HA 0.654 4.775 4.120 0.002 0.000 0.310 116 V C -0.864 175.369 176.094 0.231 0.000 1.054 116 V CA -0.877 61.565 62.300 0.235 0.000 0.928 116 V CB 1.906 33.864 31.823 0.225 0.000 1.007 116 V HN 0.619 nan 8.190 nan 0.000 0.437 117 L N 4.105 125.501 121.223 0.288 0.000 2.422 117 L HA 0.652 4.993 4.340 0.002 0.000 0.264 117 L C -2.627 174.362 176.870 0.198 0.000 0.984 117 L CA -1.841 53.148 54.840 0.247 0.000 0.819 117 L CB 3.356 45.528 42.059 0.188 0.000 1.330 117 L HN 0.492 nan 8.230 nan 0.000 0.410 118 P HA 0.267 nan 4.420 nan 0.000 0.277 118 P C -0.767 176.377 177.300 -0.260 0.000 1.240 118 P CA -0.412 62.475 63.100 -0.356 0.000 0.798 118 P CB 1.081 32.503 31.700 -0.463 0.000 0.979 119 I N 3.227 123.592 120.570 -0.342 0.000 2.379 119 I HA 0.001 4.172 4.170 0.002 0.000 0.290 119 I C 1.862 177.857 176.117 -0.203 0.000 1.063 119 I CA 0.331 61.498 61.300 -0.221 0.000 1.351 119 I CB -0.060 37.823 38.000 -0.196 0.000 1.410 119 I HN 0.418 nan 8.210 nan 0.000 0.505 120 D N 5.104 125.422 120.400 -0.137 0.000 2.191 120 D HA -0.335 4.306 4.640 0.002 0.000 0.190 120 D C 1.239 177.471 176.300 -0.113 0.000 1.007 120 D CA 2.194 56.128 54.000 -0.110 0.000 0.865 120 D CB -0.455 40.302 40.800 -0.073 0.000 0.929 120 D HN 0.693 nan 8.370 nan 0.000 0.447 121 D N 0.154 120.489 120.400 -0.108 0.000 2.312 121 D HA -0.122 4.518 4.640 0.002 0.000 0.211 121 D C 1.630 177.861 176.300 -0.114 0.000 0.964 121 D CA 1.648 55.591 54.000 -0.095 0.000 0.877 121 D CB -0.931 39.823 40.800 -0.077 0.000 0.924 121 D HN 0.455 nan 8.370 nan 0.000 0.515 122 T N -2.306 112.151 114.554 -0.161 0.000 3.235 122 T HA 0.273 4.624 4.350 0.002 0.000 0.251 122 T C 0.967 175.527 174.700 -0.234 0.000 1.060 122 T CA -0.335 61.648 62.100 -0.195 0.000 0.949 122 T CB 0.235 68.953 68.868 -0.251 0.000 1.020 122 T HN 0.002 nan 8.240 nan 0.000 0.564 123 V N 0.265 120.067 119.914 -0.188 0.000 3.415 123 V HA 0.311 4.432 4.120 0.002 0.000 0.315 123 V C -0.283 175.752 176.094 -0.098 0.000 1.516 123 V CA -0.504 61.687 62.300 -0.181 0.000 1.122 123 V CB 0.467 32.146 31.823 -0.241 0.000 0.988 123 V HN 0.480 nan 8.190 nan 0.000 0.474 124 E N 1.233 121.387 120.200 -0.076 0.000 2.324 124 E HA 0.497 4.848 4.350 0.002 0.000 0.271 124 E C 0.539 177.122 176.600 -0.028 0.000 1.028 124 E CA 0.888 57.261 56.400 -0.045 0.000 0.890 124 E CB 0.839 30.514 29.700 -0.041 0.000 1.004 124 E HN 0.565 nan 8.360 nan 0.000 0.431 125 G N 3.254 112.046 108.800 -0.013 0.000 3.172 125 G HA2 -0.158 3.803 3.960 0.002 0.000 0.686 125 G HA3 -0.158 3.803 3.960 0.002 0.000 0.686 125 G C -0.228 174.682 174.900 0.017 0.000 1.009 125 G CA -0.687 44.414 45.100 0.002 0.000 0.787 125 G HN 0.778 nan 8.290 nan 0.000 0.559 126 I N 0.943 121.529 120.570 0.026 0.000 7.699 126 I HA -0.265 3.906 4.170 0.002 0.000 0.126 126 I C 1.542 177.698 176.117 0.064 0.000 1.644 126 I CA 2.133 63.459 61.300 0.044 0.000 2.307 126 I CB -0.378 37.651 38.000 0.049 0.000 3.328 126 I HN 1.105 nan 8.210 nan 0.000 0.244 127 T N 5.288 119.879 114.554 0.062 0.000 2.770 127 T HA 0.183 4.534 4.350 0.002 0.000 0.258 127 T C 1.731 176.499 174.700 0.114 0.000 1.039 127 T CA 1.238 63.387 62.100 0.083 0.000 1.143 127 T CB -0.611 68.297 68.868 0.066 0.000 0.866 127 T HN 1.414 nan 8.240 nan 0.000 0.428 128 G N 2.576 111.428 108.800 0.086 0.000 3.773 128 G HA2 -0.364 3.597 3.960 0.002 0.000 0.355 128 G HA3 -0.364 3.597 3.960 0.002 0.000 0.355 128 G C 0.268 175.224 174.900 0.094 0.000 1.323 128 G CA 0.889 46.037 45.100 0.079 0.000 1.103 128 G HN 0.763 nan 8.290 nan 0.000 0.716 129 N N -0.406 118.370 118.700 0.127 0.000 2.554 129 N HA 0.333 5.074 4.740 0.002 0.000 0.271 129 N C 0.827 176.478 175.510 0.235 0.000 1.081 129 N CA -0.203 52.944 53.050 0.161 0.000 0.994 129 N CB 1.393 39.968 38.487 0.146 0.000 1.641 129 N HN 0.243 nan 8.380 nan 0.000 0.511 130 L N 2.371 123.762 121.223 0.281 0.000 2.156 130 L HA 0.052 4.393 4.340 0.002 0.000 0.208 130 L C 2.052 179.152 176.870 0.382 0.000 1.095 130 L CA 1.015 56.095 54.840 0.399 0.000 0.770 130 L CB -0.271 41.998 42.059 0.350 0.000 0.914 130 L HN 0.562 nan 8.230 nan 0.000 0.439 131 F N 0.887 120.923 119.950 0.144 0.000 2.128 131 F HA -0.200 4.328 4.527 0.001 0.000 0.295 131 F C 2.506 178.363 175.800 0.096 0.000 1.100 131 F CA 1.526 59.579 58.000 0.088 0.000 1.260 131 F CB 0.167 39.186 39.000 0.031 0.000 1.009 131 F HN -0.042 nan 8.300 nan 0.000 0.476 132 E N 0.259 120.428 120.200 -0.051 0.000 2.047 132 E HA -0.140 4.211 4.350 0.002 0.000 0.191 132 E C 2.117 178.615 176.600 -0.171 0.000 0.987 132 E CA 1.816 58.111 56.400 -0.175 0.000 0.799 132 E CB -0.515 29.186 29.700 0.002 0.000 0.752 132 E HN 0.296 nan 8.360 nan 0.000 0.449 133 V N -0.396 119.465 119.914 -0.088 0.000 2.379 133 V HA -0.181 3.940 4.120 0.002 0.000 0.245 133 V C 1.539 177.409 176.094 -0.373 0.000 1.044 133 V CA 1.802 63.950 62.300 -0.253 0.000 1.036 133 V CB -0.436 31.191 31.823 -0.326 0.000 0.664 133 V HN 0.289 nan 8.190 nan 0.000 0.453 134 Y N -1.149 119.159 120.300 0.014 0.000 2.439 134 Y HA 0.252 4.803 4.550 0.002 0.000 0.281 134 Y C 2.041 177.940 175.900 -0.001 0.000 1.145 134 Y CA 0.317 58.452 58.100 0.059 0.000 1.252 134 Y CB -0.291 38.306 38.460 0.228 0.000 1.271 134 Y HN -0.024 nan 8.280 nan 0.000 0.516 135 L N 0.294 121.585 121.223 0.113 0.000 2.044 135 L HA -0.133 4.208 4.340 0.002 0.000 0.205 135 L C 2.431 179.386 176.870 0.141 0.000 1.075 135 L CA 1.392 56.318 54.840 0.144 0.000 0.747 135 L CB -0.419 41.766 42.059 0.209 0.000 0.903 135 L HN 0.121 nan 8.230 nan 0.000 0.435 136 K N 0.281 120.489 120.400 -0.321 0.000 2.009 136 K HA -0.167 4.154 4.320 0.002 0.000 0.210 136 K C -0.510 176.025 176.600 -0.108 0.000 1.049 136 K CA 1.739 57.789 56.287 -0.394 0.000 0.929 136 K CB -0.861 31.100 32.500 -0.899 0.000 0.714 136 K HN 0.212 nan 8.250 nan 0.000 0.440 137 P HA -0.166 nan 4.420 nan 0.000 0.223 137 P C 1.090 178.390 177.300 -0.000 0.000 1.151 137 P CA 1.097 64.169 63.100 -0.047 0.000 0.787 137 P CB -0.132 31.533 31.700 -0.058 0.000 0.788 138 Y N -0.373 119.857 120.300 -0.117 0.000 2.314 138 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 138 Y C 1.743 177.430 175.900 -0.354 0.000 1.129 138 Y CA 1.516 59.475 58.100 -0.235 0.000 1.201 138 Y CB -0.504 37.777 38.460 -0.297 0.000 0.999 138 Y HN -0.253 nan 8.280 nan 0.000 0.541 139 F N -1.023 118.886 119.950 -0.069 0.000 2.622 139 F HA 0.169 4.697 4.527 0.001 0.000 0.288 139 F C 0.487 176.189 175.800 -0.164 0.000 1.120 139 F CA -0.328 57.578 58.000 -0.157 0.000 1.423 139 F CB -0.367 38.614 39.000 -0.031 0.000 1.127 139 F HN -0.191 nan 8.300 nan 0.000 0.588 140 L N 2.084 123.336 121.223 0.047 0.000 2.628 140 L HA -0.047 4.294 4.340 0.002 0.000 0.274 140 L C 0.946 177.775 176.870 -0.069 0.000 1.209 140 L CA 0.191 55.018 54.840 -0.022 0.000 0.930 140 L CB -0.196 41.846 42.059 -0.029 0.000 1.183 140 L HN 0.287 nan 8.230 nan 0.000 0.492 141 E N 1.945 122.066 120.200 -0.132 0.000 3.253 141 E HA -0.342 4.009 4.350 0.002 0.000 0.284 141 E C 1.040 177.607 176.600 -0.056 0.000 0.958 141 E CA 1.099 57.421 56.400 -0.130 0.000 0.917 141 E CB -1.681 28.012 29.700 -0.011 0.000 1.466 141 E HN 0.821 nan 8.360 nan 0.000 0.455 142 A N -0.598 122.163 122.820 -0.098 0.000 2.132 142 A HA 0.095 4.416 4.320 0.002 0.000 0.213 142 A C 0.542 178.180 177.584 0.090 0.000 1.154 142 A CA 0.638 52.658 52.037 -0.028 0.000 0.753 142 A CB -0.262 18.653 19.000 -0.142 0.000 0.826 142 A HN 0.307 nan 8.150 nan 0.000 0.469 143 Y N -0.032 120.299 120.300 0.050 0.000 3.108 143 Y HA -0.239 4.311 4.550 0.001 0.000 0.208 143 Y C 0.570 176.488 175.900 0.029 0.000 1.245 143 Y CA 0.506 58.648 58.100 0.069 0.000 1.171 143 Y CB -1.884 36.627 38.460 0.085 0.000 1.331 143 Y HN 0.382 nan 8.280 nan 0.000 0.534 144 R N 1.309 121.879 120.500 0.116 0.000 2.442 144 R HA 0.188 4.528 4.340 0.002 0.000 0.291 144 R C -2.322 174.024 176.300 0.078 0.000 1.069 144 R CA -1.546 54.592 56.100 0.064 0.000 1.022 144 R CB 0.265 30.585 30.300 0.033 0.000 0.976 144 R HN 0.001 nan 8.270 nan 0.000 0.443 145 P HA 0.150 nan 4.420 nan 0.000 0.281 145 P C -0.679 176.647 177.300 0.044 0.000 1.252 145 P CA -0.173 62.945 63.100 0.030 0.000 0.778 145 P CB 0.571 32.264 31.700 -0.012 0.000 0.895 146 I N -0.421 120.194 120.570 0.075 0.000 2.730 146 I HA 0.686 4.857 4.170 0.002 0.000 0.298 146 I C -0.488 175.713 176.117 0.140 0.000 1.089 146 I CA -1.328 60.025 61.300 0.089 0.000 1.041 146 I CB 2.962 41.017 38.000 0.091 0.000 1.235 146 I HN 0.073 nan 8.210 nan 0.000 0.423 147 R N 3.029 123.619 120.500 0.151 0.000 2.589 147 R HA 0.387 4.728 4.340 0.002 0.000 0.293 147 R C -0.526 175.879 176.300 0.176 0.000 0.963 147 R CA -1.022 55.196 56.100 0.197 0.000 0.905 147 R CB 1.785 32.196 30.300 0.184 0.000 1.144 147 R HN 0.781 nan 8.270 nan 0.000 0.459 148 K N 1.339 121.833 120.400 0.157 0.000 2.491 148 K HA -0.069 4.252 4.320 0.002 0.000 0.279 148 K C 0.495 177.170 176.600 0.123 0.000 1.026 148 K CA 1.679 58.042 56.287 0.128 0.000 1.070 148 K CB 0.139 32.690 32.500 0.086 0.000 0.887 148 K HN 0.857 nan 8.250 nan 0.000 0.481 149 G N 3.197 112.074 108.800 0.127 0.000 2.195 149 G HA2 -0.211 3.749 3.960 0.002 0.000 0.246 149 G HA3 -0.211 3.749 3.960 0.002 0.000 0.246 149 G C -0.353 174.625 174.900 0.130 0.000 0.984 149 G CA 0.082 45.246 45.100 0.108 0.000 0.633 149 G HN 0.728 nan 8.290 nan 0.000 0.525 150 D N 0.645 121.154 120.400 0.182 0.000 2.458 150 D HA 0.415 5.056 4.640 0.002 0.000 0.243 150 D C 0.652 177.118 176.300 0.277 0.000 1.146 150 D CA 0.402 54.540 54.000 0.231 0.000 0.877 150 D CB 0.634 41.604 40.800 0.285 0.000 1.176 150 D HN 0.322 nan 8.370 nan 0.000 0.461 151 I N 3.914 124.609 120.570 0.208 0.000 2.339 151 I HA 0.336 4.507 4.170 0.002 0.000 0.290 151 I C -0.288 175.959 176.117 0.218 0.000 0.994 151 I CA -0.817 60.563 61.300 0.133 0.000 1.191 151 I CB 0.520 38.541 38.000 0.036 0.000 1.343 151 I HN 0.134 nan 8.210 nan 0.000 0.458 152 F N 5.656 125.652 119.950 0.076 0.000 2.565 152 F HA 0.787 5.315 4.527 0.001 0.000 0.313 152 F C -1.359 174.439 175.800 -0.003 0.000 1.091 152 F CA -1.414 56.611 58.000 0.042 0.000 0.915 152 F CB 1.099 40.135 39.000 0.059 0.000 1.208 152 F HN 0.284 nan 8.300 nan 0.000 0.453 153 L N 4.034 125.298 121.223 0.068 0.000 2.312 153 L HA 0.818 5.158 4.340 0.002 0.000 0.281 153 L C -1.207 175.661 176.870 -0.003 0.000 1.070 153 L CA -0.500 54.322 54.840 -0.031 0.000 0.805 153 L CB 1.504 43.562 42.059 -0.002 0.000 1.174 153 L HN 0.671 nan 8.230 nan 0.000 0.434 154 V N 5.345 125.254 119.914 -0.010 0.000 2.577 154 V HA 0.515 4.636 4.120 0.002 0.000 0.303 154 V C -0.098 176.103 176.094 0.179 0.000 1.042 154 V CA -0.741 61.590 62.300 0.053 0.000 0.872 154 V CB 1.773 33.635 31.823 0.065 0.000 0.998 154 V HN 0.701 nan 8.190 nan 0.000 0.423 155 R N 2.036 122.639 120.500 0.172 0.000 2.410 155 R HA 0.655 4.996 4.340 0.002 0.000 0.288 155 R C 0.446 176.842 176.300 0.159 0.000 1.051 155 R CA -0.029 56.175 56.100 0.174 0.000 1.021 155 R CB 1.515 31.874 30.300 0.099 0.000 1.032 155 R HN 0.949 nan 8.270 nan 0.000 0.481 156 G N 1.416 110.280 108.800 0.106 0.000 4.142 156 G HA2 0.421 4.382 3.960 0.002 0.000 0.310 156 G HA3 0.421 4.382 3.960 0.002 0.000 0.310 156 G C 0.495 175.291 174.900 -0.174 0.000 1.384 156 G CA 0.097 45.053 45.100 -0.241 0.000 0.838 156 G HN 0.897 nan 8.290 nan 0.000 0.512 157 G N 2.781 111.533 108.800 -0.081 0.000 3.099 157 G HA2 -0.467 3.494 3.960 0.002 0.000 0.331 157 G HA3 -0.467 3.494 3.960 0.002 0.000 0.331 157 G C 1.921 176.817 174.900 -0.008 0.000 1.216 157 G CA 2.035 47.106 45.100 -0.048 0.000 0.977 157 G HN 1.310 nan 8.290 nan 0.000 0.600 158 M N 0.801 120.399 119.600 -0.002 0.000 2.088 158 M HA 0.026 4.507 4.480 0.002 0.000 0.256 158 M C 1.465 177.794 176.300 0.048 0.000 1.071 158 M CA 2.788 58.103 55.300 0.026 0.000 1.097 158 M CB -0.624 31.998 32.600 0.036 0.000 1.315 158 M HN 0.953 nan 8.290 nan 0.000 0.406 159 R N 0.166 120.723 120.500 0.094 0.000 2.829 159 R HA 0.790 5.131 4.340 0.002 0.000 0.267 159 R C -2.009 174.378 176.300 0.144 0.000 1.051 159 R CA -0.567 55.586 56.100 0.089 0.000 0.927 159 R CB 1.118 31.450 30.300 0.053 0.000 1.292 159 R HN 0.111 nan 8.270 nan 0.000 0.445 160 A N 1.053 123.906 122.820 0.054 0.000 2.303 160 A HA 0.638 4.958 4.320 0.002 0.000 0.320 160 A C -0.868 176.639 177.584 -0.128 0.000 1.192 160 A CA -0.733 51.313 52.037 0.015 0.000 0.821 160 A CB 1.606 20.607 19.000 0.001 0.000 1.188 160 A HN 0.350 nan 8.150 nan 0.000 0.492 161 V N 2.691 122.450 119.914 -0.258 0.000 2.495 161 V HA 0.326 4.447 4.120 0.002 0.000 0.298 161 V C -0.015 175.706 176.094 -0.621 0.000 1.031 161 V CA -0.578 61.384 62.300 -0.563 0.000 0.871 161 V CB 1.651 32.866 31.823 -1.013 0.000 0.988 161 V HN 0.988 nan 8.190 nan 0.000 0.432 162 E N 3.306 123.140 120.200 -0.609 0.000 2.227 162 E HA 0.528 4.879 4.350 0.002 0.000 0.282 162 E C -1.479 174.654 176.600 -0.779 0.000 1.015 162 E CA -0.162 55.918 56.400 -0.533 0.000 0.823 162 E CB 1.276 30.791 29.700 -0.309 0.000 1.081 162 E HN 0.493 nan 8.360 nan 0.000 0.396 163 F N 1.787 121.346 119.950 -0.653 0.000 2.546 163 F HA 0.380 4.908 4.527 0.002 0.000 0.320 163 F C 0.287 175.755 175.800 -0.554 0.000 1.076 163 F CA -0.879 56.707 58.000 -0.689 0.000 0.928 163 F CB 1.625 39.983 39.000 -1.069 0.000 1.189 163 F HN 0.155 nan 8.300 nan 0.000 0.465 164 K N 1.704 122.100 120.400 -0.008 0.000 2.182 164 K HA 0.647 4.968 4.320 0.002 0.000 0.262 164 K C -1.451 175.293 176.600 0.241 0.000 0.957 164 K CA -0.621 55.727 56.287 0.102 0.000 0.842 164 K CB 1.591 34.132 32.500 0.069 0.000 1.099 164 K HN 0.490 nan 8.250 nan 0.000 0.438 165 V N 5.580 125.685 119.914 0.318 0.000 2.372 165 V HA 0.029 4.150 4.120 0.002 0.000 0.261 165 V C 0.970 177.187 176.094 0.205 0.000 1.055 165 V CA -0.232 62.258 62.300 0.316 0.000 0.930 165 V CB 0.988 33.006 31.823 0.324 0.000 1.031 165 V HN 0.728 nan 8.190 nan 0.000 0.479 166 V N 3.529 123.560 119.914 0.195 0.000 2.685 166 V HA 0.146 4.267 4.120 0.002 0.000 0.244 166 V C 0.712 176.842 176.094 0.059 0.000 1.054 166 V CA 0.942 63.305 62.300 0.105 0.000 1.076 166 V CB 0.204 32.066 31.823 0.066 0.000 0.725 166 V HN 0.859 nan 8.190 nan 0.000 0.467 167 E N -1.162 119.097 120.200 0.099 0.000 2.383 167 E HA 0.569 4.919 4.350 0.002 0.000 0.275 167 E C -1.160 175.497 176.600 0.095 0.000 0.918 167 E CA -0.262 56.176 56.400 0.064 0.000 0.764 167 E CB 2.374 32.079 29.700 0.010 0.000 1.252 167 E HN 0.166 nan 8.360 nan 0.000 0.449 168 T N 2.492 117.081 114.554 0.059 0.000 2.916 168 T HA 0.205 4.556 4.350 0.002 0.000 0.298 168 T C -0.180 174.535 174.700 0.025 0.000 1.031 168 T CA -0.619 61.511 62.100 0.050 0.000 0.993 168 T CB 1.547 70.442 68.868 0.045 0.000 1.045 168 T HN 0.502 nan 8.240 nan 0.000 0.454 169 D N 1.362 121.779 120.400 0.029 0.000 2.162 169 D HA 0.092 4.733 4.640 0.002 0.000 0.203 169 D C -1.630 174.672 176.300 0.003 0.000 0.967 169 D CA 0.225 54.236 54.000 0.018 0.000 0.840 169 D CB -0.336 40.482 40.800 0.030 0.000 0.972 169 D HN 0.333 nan 8.370 nan 0.000 0.482 170 P HA 0.185 nan 4.420 nan 0.000 0.281 170 P C 0.522 177.781 177.300 -0.069 0.000 1.252 170 P CA -0.115 62.970 63.100 -0.025 0.000 0.778 170 P CB 1.715 33.409 31.700 -0.009 0.000 0.895 171 S N 4.768 120.410 115.700 -0.098 0.000 2.265 171 S HA -0.217 4.253 4.470 0.002 0.000 0.368 171 S C -0.594 173.919 174.600 -0.145 0.000 1.046 171 S CA 2.315 60.442 58.200 -0.123 0.000 2.010 171 S CB -1.893 61.230 63.200 -0.129 0.000 1.582 171 S HN 0.609 nan 8.310 nan 0.000 0.486 172 P HA 0.249 nan 4.420 nan 0.000 0.225 172 P C -0.472 176.758 177.300 -0.116 0.000 1.142 172 P CA 0.538 63.510 63.100 -0.213 0.000 0.894 172 P CB 0.179 31.716 31.700 -0.272 0.000 0.895 173 Y N -0.467 119.845 120.300 0.020 0.000 2.545 173 Y HA 0.696 5.247 4.550 0.001 0.000 0.348 173 Y C -0.329 175.574 175.900 0.004 0.000 1.002 173 Y CA -2.171 55.939 58.100 0.017 0.000 1.039 173 Y CB 0.572 39.040 38.460 0.013 0.000 1.271 173 Y HN 0.095 nan 8.280 nan 0.000 0.467 174 C N 1.062 120.472 119.300 0.185 0.000 3.291 174 C HA 0.830 5.291 4.460 0.002 0.000 0.316 174 C C -0.864 174.167 174.990 0.067 0.000 1.391 174 C CA -1.225 57.851 59.018 0.097 0.000 1.394 174 C CB 0.939 28.712 27.740 0.055 0.000 1.744 174 C HN 0.970 nan 8.230 nan 0.000 0.461 175 I N 2.027 122.602 120.570 0.010 0.000 2.365 175 I HA 0.346 4.516 4.170 0.002 0.000 0.291 175 I C 0.006 176.167 176.117 0.074 0.000 1.004 175 I CA -0.348 60.961 61.300 0.015 0.000 1.311 175 I CB 1.683 39.616 38.000 -0.111 0.000 1.401 175 I HN 0.563 nan 8.210 nan 0.000 0.491 176 V N 7.152 127.099 119.914 0.055 0.000 2.313 176 V HA 0.322 4.443 4.120 0.002 0.000 0.252 176 V C 0.764 176.842 176.094 -0.027 0.000 1.112 176 V CA -0.309 61.968 62.300 -0.037 0.000 0.984 176 V CB -0.079 31.608 31.823 -0.226 0.000 1.157 176 V HN 0.826 nan 8.190 nan 0.000 0.493 177 A N 7.399 130.245 122.820 0.044 0.000 2.252 177 A HA 0.728 5.048 4.320 0.002 0.000 0.305 177 A C -0.965 176.530 177.584 -0.148 0.000 1.097 177 A CA -1.556 50.444 52.037 -0.062 0.000 0.849 177 A CB 0.360 19.525 19.000 0.276 0.000 1.142 177 A HN 0.550 nan 8.150 nan 0.000 0.499 178 P HA -0.179 nan 4.420 nan 0.000 0.217 178 P C 0.232 177.494 177.300 -0.063 0.000 1.148 178 P CA 1.821 64.855 63.100 -0.110 0.000 0.834 178 P CB -0.044 31.601 31.700 -0.092 0.000 0.783 179 D N -1.292 119.077 120.400 -0.051 0.000 2.178 179 D HA -0.080 4.561 4.640 0.002 0.000 0.201 179 D C 0.316 176.591 176.300 -0.042 0.000 0.980 179 D CA 0.983 54.960 54.000 -0.038 0.000 0.842 179 D CB -0.943 39.840 40.800 -0.027 0.000 0.948 179 D HN 0.166 nan 8.370 nan 0.000 0.472 180 T N 1.438 115.964 114.554 -0.046 0.000 2.784 180 T HA 0.180 4.531 4.350 0.002 0.000 0.291 180 T C 0.271 174.896 174.700 -0.125 0.000 0.942 180 T CA -0.365 61.693 62.100 -0.069 0.000 1.161 180 T CB 0.904 69.720 68.868 -0.087 0.000 0.885 180 T HN -0.191 nan 8.240 nan 0.000 0.534 181 V N 5.875 125.706 119.914 -0.139 0.000 2.479 181 V HA 0.164 4.285 4.120 0.002 0.000 0.281 181 V C 0.584 176.472 176.094 -0.343 0.000 1.031 181 V CA -0.271 61.870 62.300 -0.265 0.000 1.038 181 V CB -0.103 31.568 31.823 -0.254 0.000 0.981 181 V HN 0.756 nan 8.190 nan 0.000 0.478 182 I N 5.872 126.178 120.570 -0.439 0.000 2.306 182 I HA 0.315 4.486 4.170 0.002 0.000 0.288 182 I C 0.264 176.080 176.117 -0.501 0.000 1.036 182 I CA -0.213 60.866 61.300 -0.368 0.000 1.221 182 I CB 0.141 38.041 38.000 -0.167 0.000 1.385 182 I HN 0.583 nan 8.210 nan 0.000 0.472 183 H N 5.342 124.268 119.070 -0.239 0.000 2.487 183 H HA 0.340 4.897 4.556 0.002 0.000 0.333 183 H C -0.294 174.823 175.328 -0.352 0.000 1.114 183 H CA -0.566 55.301 56.048 -0.301 0.000 1.310 183 H CB 1.850 31.433 29.762 -0.298 0.000 1.462 183 H HN 0.698 nan 8.280 nan 0.000 0.516 184 C N 1.795 120.997 119.300 -0.165 0.000 3.495 184 C HA 0.355 4.816 4.460 0.002 0.000 0.201 184 C C 1.147 176.093 174.990 -0.073 0.000 1.408 184 C CA -0.862 58.075 59.018 -0.136 0.000 1.367 184 C CB -0.953 26.807 27.740 0.034 0.000 1.845 184 C HN 0.815 nan 8.230 nan 0.000 0.500 185 E N 2.229 122.338 120.200 -0.153 0.000 2.011 185 E HA 0.187 4.538 4.350 0.002 0.000 0.191 185 E C 1.769 178.415 176.600 0.077 0.000 0.980 185 E CA 1.076 57.477 56.400 0.002 0.000 0.814 185 E CB -0.031 29.693 29.700 0.040 0.000 0.775 185 E HN 0.807 nan 8.360 nan 0.000 0.454 186 G N 0.863 109.761 108.800 0.163 0.000 2.529 186 G HA2 -0.030 3.931 3.960 0.002 0.000 0.277 186 G HA3 -0.030 3.931 3.960 0.002 0.000 0.277 186 G C -0.368 174.584 174.900 0.086 0.000 1.383 186 G CA -0.508 44.668 45.100 0.128 0.000 1.050 186 G HN 0.084 nan 8.290 nan 0.000 0.526 187 E N 0.563 120.799 120.200 0.060 0.000 2.418 187 E HA 0.144 4.495 4.350 0.002 0.000 0.261 187 E C -2.123 174.496 176.600 0.032 0.000 1.070 187 E CA -1.014 55.407 56.400 0.035 0.000 0.931 187 E CB 0.320 30.032 29.700 0.020 0.000 0.954 187 E HN 0.127 nan 8.360 nan 0.000 0.439 188 P HA -0.024 nan 4.420 nan 0.000 0.263 188 P C -0.397 176.893 177.300 -0.017 0.000 1.195 188 P CA 0.049 63.141 63.100 -0.014 0.000 0.762 188 P CB 0.302 31.977 31.700 -0.042 0.000 0.799 189 I N 3.578 124.139 120.570 -0.016 0.000 2.752 189 I HA -0.068 4.103 4.170 0.002 0.000 0.289 189 I C 1.172 177.264 176.117 -0.042 0.000 1.197 189 I CA 0.486 61.774 61.300 -0.020 0.000 1.432 189 I CB -0.216 37.777 38.000 -0.011 0.000 1.359 189 I HN 0.313 nan 8.210 nan 0.000 0.571 190 K N 5.988 126.368 120.400 -0.034 0.000 2.368 190 K HA 0.032 4.352 4.320 0.002 0.000 0.282 190 K C 1.110 177.683 176.600 -0.046 0.000 1.035 190 K CA -0.268 55.995 56.287 -0.039 0.000 0.973 190 K CB 1.159 33.641 32.500 -0.031 0.000 0.957 190 K HN 0.383 nan 8.250 nan 0.000 0.474 191 R N 3.168 123.636 120.500 -0.054 0.000 2.094 191 R HA -0.209 4.132 4.340 0.002 0.000 0.239 191 R C 1.200 177.473 176.300 -0.046 0.000 1.137 191 R CA 2.047 58.113 56.100 -0.057 0.000 0.943 191 R CB -0.010 30.254 30.300 -0.059 0.000 0.850 191 R HN 0.692 nan 8.270 nan 0.000 0.433 192 E N -0.082 120.094 120.200 -0.040 0.000 2.118 192 E HA -0.206 4.145 4.350 0.002 0.000 0.195 192 E C 1.532 178.111 176.600 -0.035 0.000 0.992 192 E CA 1.521 57.899 56.400 -0.036 0.000 0.804 192 E CB -0.142 29.539 29.700 -0.031 0.000 0.741 192 E HN 0.485 nan 8.360 nan 0.000 0.458 193 D N 0.661 121.041 120.400 -0.034 0.000 2.097 193 D HA -0.149 4.492 4.640 0.002 0.000 0.195 193 D C 1.838 178.118 176.300 -0.034 0.000 0.989 193 D CA 0.921 54.901 54.000 -0.032 0.000 0.827 193 D CB -0.181 40.602 40.800 -0.029 0.000 0.966 193 D HN 0.084 nan 8.370 nan 0.000 0.456 194 E N 0.546 120.725 120.200 -0.035 0.000 2.208 194 E HA -0.104 4.247 4.350 0.002 0.000 0.193 194 E C 1.871 178.450 176.600 -0.036 0.000 0.988 194 E CA 0.549 56.929 56.400 -0.033 0.000 0.828 194 E CB 0.047 29.725 29.700 -0.035 0.000 0.763 194 E HN 0.386 nan 8.360 nan 0.000 0.478 195 E N 0.517 120.694 120.200 -0.038 0.000 2.158 195 E HA -0.119 4.232 4.350 0.002 0.000 0.191 195 E C 1.707 178.283 176.600 -0.040 0.000 0.982 195 E CA 0.419 56.796 56.400 -0.038 0.000 0.823 195 E CB -0.026 29.652 29.700 -0.037 0.000 0.766 195 E HN 0.377 nan 8.360 nan 0.000 0.468 196 E N 0.318 120.494 120.200 -0.041 0.000 2.427 196 E HA -0.033 4.318 4.350 0.002 0.000 0.196 196 E C 1.853 178.422 176.600 -0.051 0.000 1.028 196 E CA 0.242 56.615 56.400 -0.045 0.000 0.864 196 E CB 0.206 29.881 29.700 -0.042 0.000 0.813 196 E HN -0.035 nan 8.360 nan 0.000 0.514 197 S N -0.370 115.303 115.700 -0.046 0.000 2.421 197 S HA 0.040 4.511 4.470 0.002 0.000 0.224 197 S C 1.759 176.329 174.600 -0.050 0.000 1.035 197 S CA 0.159 58.331 58.200 -0.048 0.000 0.953 197 S CB 0.078 63.256 63.200 -0.036 0.000 0.810 197 S HN 0.228 nan 8.310 nan 0.000 0.497 198 L N 1.890 123.088 121.223 -0.043 0.000 2.083 198 L HA -0.079 4.262 4.340 0.002 0.000 0.209 198 L C 2.191 179.028 176.870 -0.054 0.000 1.083 198 L CA 0.984 55.798 54.840 -0.043 0.000 0.752 198 L CB -0.542 41.496 42.059 -0.036 0.000 0.899 198 L HN 0.256 nan 8.230 nan 0.000 0.433 199 N N 0.272 118.938 118.700 -0.056 0.000 2.184 199 N HA -0.174 4.567 4.740 0.002 0.000 0.190 199 N C 0.263 175.725 175.510 -0.080 0.000 1.011 199 N CA 0.674 53.685 53.050 -0.064 0.000 0.867 199 N CB -0.276 38.175 38.487 -0.060 0.000 0.993 199 N HN 0.358 nan 8.380 nan 0.000 0.433 200 E N 0.496 120.644 120.200 -0.086 0.000 2.652 200 E HA -0.068 4.283 4.350 0.002 0.000 0.255 200 E C -0.275 176.250 176.600 -0.126 0.000 0.952 200 E CA 0.137 56.470 56.400 -0.111 0.000 0.947 200 E CB 0.821 30.452 29.700 -0.115 0.000 0.912 200 E HN -0.048 nan 8.360 nan 0.000 0.489 201 V N 3.019 122.845 119.914 -0.147 0.000 2.614 201 V HA 0.345 4.466 4.120 0.002 0.000 0.291 201 V C 0.902 176.875 176.094 -0.201 0.000 1.049 201 V CA 0.156 62.365 62.300 -0.152 0.000 1.038 201 V CB 1.240 32.975 31.823 -0.146 0.000 0.980 201 V HN 0.781 nan 8.190 nan 0.000 0.481 202 G N 1.884 110.575 108.800 -0.182 0.000 3.015 202 G HA2 0.455 4.416 3.960 0.002 0.000 0.281 202 G HA3 0.455 4.416 3.960 0.002 0.000 0.281 202 G C -0.131 174.669 174.900 -0.167 0.000 1.386 202 G CA -0.566 44.378 45.100 -0.259 0.000 0.959 202 G HN 0.591 nan 8.290 nan 0.000 0.522 203 Y N -0.573 119.702 120.300 -0.041 0.000 2.384 203 Y HA -0.115 4.435 4.550 0.001 0.000 0.289 203 Y C 2.220 178.108 175.900 -0.020 0.000 1.152 203 Y CA 0.884 58.969 58.100 -0.025 0.000 1.258 203 Y CB 0.322 38.775 38.460 -0.013 0.000 0.979 203 Y HN 0.304 nan 8.280 nan 0.000 0.549 204 D N -0.322 120.140 120.400 0.103 0.000 2.312 204 D HA -0.121 4.520 4.640 0.002 0.000 0.211 204 D C 1.074 177.390 176.300 0.027 0.000 0.964 204 D CA 1.003 55.036 54.000 0.055 0.000 0.877 204 D CB -0.237 40.579 40.800 0.026 0.000 0.924 204 D HN 0.421 nan 8.370 nan 0.000 0.515 205 D N -0.057 120.349 120.400 0.009 0.000 2.339 205 D HA 0.043 4.684 4.640 0.002 0.000 0.217 205 D C 0.431 176.741 176.300 0.016 0.000 1.050 205 D CA -0.044 53.947 54.000 -0.016 0.000 0.856 205 D CB 0.885 41.651 40.800 -0.057 0.000 0.922 205 D HN 0.237 nan 8.370 nan 0.000 0.518 206 I N 0.300 120.901 120.570 0.052 0.000 2.389 206 I HA 0.473 4.644 4.170 0.002 0.000 0.288 206 I C -0.204 175.949 176.117 0.060 0.000 0.999 206 I CA -0.428 60.911 61.300 0.066 0.000 1.129 206 I CB 1.720 39.773 38.000 0.088 0.000 1.288 206 I HN -0.178 nan 8.210 nan 0.000 0.444 207 G N 4.098 112.933 108.800 0.057 0.000 2.432 207 G HA2 0.517 4.478 3.960 0.002 0.000 0.331 207 G HA3 0.517 4.478 3.960 0.002 0.000 0.331 207 G C 0.409 175.330 174.900 0.034 0.000 1.170 207 G CA -0.525 44.602 45.100 0.047 0.000 0.943 207 G HN 1.513 nan 8.290 nan 0.000 0.483 208 G N -1.186 107.628 108.800 0.023 0.000 2.305 208 G HA2 -0.244 3.717 3.960 0.002 0.000 0.287 208 G HA3 -0.244 3.717 3.960 0.002 0.000 0.287 208 G C 0.506 175.410 174.900 0.006 0.000 1.036 208 G CA 0.512 45.620 45.100 0.013 0.000 0.887 208 G HN 1.129 nan 8.290 nan 0.000 0.505 209 C N -0.710 118.593 119.300 0.005 0.000 3.245 209 C HA 0.330 4.791 4.460 0.002 0.000 0.254 209 C C 2.164 177.145 174.990 -0.015 0.000 1.931 209 C CA -0.357 58.660 59.018 -0.003 0.000 1.726 209 C CB -0.524 27.221 27.740 0.008 0.000 3.348 209 C HN 0.682 nan 8.230 nan 0.000 0.458 210 R N 1.354 121.845 120.500 -0.015 0.000 2.080 210 R HA -0.164 4.177 4.340 0.002 0.000 0.236 210 R C 2.217 178.499 176.300 -0.030 0.000 1.137 210 R CA 1.441 57.526 56.100 -0.026 0.000 0.943 210 R CB -0.078 30.212 30.300 -0.017 0.000 0.846 210 R HN 0.473 nan 8.270 nan 0.000 0.431 211 K N 0.585 120.973 120.400 -0.020 0.000 2.063 211 K HA -0.237 4.084 4.320 0.002 0.000 0.208 211 K C 2.072 178.661 176.600 -0.018 0.000 1.048 211 K CA 1.762 58.039 56.287 -0.016 0.000 0.928 211 K CB 0.122 32.616 32.500 -0.010 0.000 0.713 211 K HN 0.118 nan 8.250 nan 0.000 0.442 212 Q N 0.376 120.162 119.800 -0.023 0.000 2.083 212 Q HA -0.022 4.319 4.340 0.002 0.000 0.198 212 Q C 2.046 178.031 176.000 -0.025 0.000 0.969 212 Q CA 0.961 56.752 55.803 -0.020 0.000 0.838 212 Q CB -0.006 28.718 28.738 -0.023 0.000 0.900 212 Q HN 0.252 nan 8.270 nan 0.000 0.436 213 L N 0.020 121.211 121.223 -0.053 0.000 2.083 213 L HA -0.186 4.154 4.340 0.002 0.000 0.209 213 L C 2.317 179.111 176.870 -0.127 0.000 1.083 213 L CA 1.013 55.780 54.840 -0.122 0.000 0.752 213 L CB -0.616 41.321 42.059 -0.204 0.000 0.899 213 L HN 0.248 nan 8.230 nan 0.000 0.433 214 A N -0.504 122.268 122.820 -0.080 0.000 1.933 214 A HA -0.252 4.069 4.320 0.002 0.000 0.218 214 A C 2.235 179.812 177.584 -0.013 0.000 1.175 214 A CA 1.563 53.571 52.037 -0.048 0.000 0.628 214 A CB -0.409 18.574 19.000 -0.028 0.000 0.814 214 A HN 0.482 nan 8.150 nan 0.000 0.444 215 Q N -0.686 119.113 119.800 -0.002 0.000 2.079 215 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 215 Q C 2.040 178.063 176.000 0.038 0.000 0.974 215 Q CA 1.524 57.342 55.803 0.025 0.000 0.840 215 Q CB -0.304 28.450 28.738 0.026 0.000 0.898 215 Q HN 0.743 nan 8.270 nan 0.000 0.430 216 I N 0.815 121.403 120.570 0.031 0.000 2.226 216 I HA -0.281 3.890 4.170 0.002 0.000 0.245 216 I C 2.176 178.329 176.117 0.060 0.000 1.100 216 I CA 1.214 62.550 61.300 0.059 0.000 1.374 216 I CB -0.163 37.884 38.000 0.079 0.000 1.057 216 I HN 0.098 nan 8.210 nan 0.000 0.413 217 K N 0.458 120.868 120.400 0.017 0.000 2.147 217 K HA -0.180 4.141 4.320 0.002 0.000 0.205 217 K C 1.974 178.624 176.600 0.083 0.000 1.049 217 K CA 1.307 57.615 56.287 0.036 0.000 0.936 217 K CB -0.101 32.387 32.500 -0.021 0.000 0.722 217 K HN 0.413 nan 8.250 nan 0.000 0.446 218 E N 0.302 120.552 120.200 0.083 0.000 2.046 218 E HA -0.094 4.257 4.350 0.002 0.000 0.190 218 E C 1.931 178.622 176.600 0.152 0.000 0.982 218 E CA 1.149 57.630 56.400 0.134 0.000 0.800 218 E CB 0.072 29.839 29.700 0.112 0.000 0.756 218 E HN 0.239 nan 8.360 nan 0.000 0.449 219 M N -0.331 119.322 119.600 0.087 0.000 2.435 219 M HA -0.038 4.443 4.480 0.002 0.000 0.265 219 M C 1.751 178.050 176.300 -0.003 0.000 1.104 219 M CA 0.601 55.921 55.300 0.033 0.000 1.140 219 M CB 0.751 33.371 32.600 0.034 0.000 1.372 219 M HN -0.012 nan 8.290 nan 0.000 0.456 220 V N -1.669 118.272 119.914 0.045 0.000 2.840 220 V HA 0.037 4.158 4.120 0.002 0.000 0.234 220 V C 1.883 178.019 176.094 0.071 0.000 1.159 220 V CA 0.846 63.178 62.300 0.054 0.000 1.194 220 V CB -0.367 31.520 31.823 0.106 0.000 0.971 220 V HN 0.181 nan 8.190 nan 0.000 0.494 221 E N 0.732 120.993 120.200 0.103 0.000 2.046 221 E HA -0.143 4.208 4.350 0.002 0.000 0.190 221 E C 1.942 178.612 176.600 0.117 0.000 0.982 221 E CA 1.121 57.589 56.400 0.113 0.000 0.800 221 E CB -0.341 29.436 29.700 0.129 0.000 0.756 221 E HN 0.332 nan 8.360 nan 0.000 0.449 222 L N 0.616 121.938 121.223 0.166 0.000 2.046 222 L HA -0.043 4.298 4.340 0.002 0.000 0.208 222 L C -1.105 175.960 176.870 0.325 0.000 1.077 222 L CA 1.845 56.854 54.840 0.281 0.000 0.747 222 L CB -1.100 41.170 42.059 0.352 0.000 0.896 222 L HN 0.161 nan 8.230 nan 0.000 0.432 223 P HA -0.093 nan 4.420 nan 0.000 0.221 223 P C 1.994 179.306 177.300 0.020 0.000 1.150 223 P CA 1.315 64.356 63.100 -0.099 0.000 0.800 223 P CB 0.061 31.458 31.700 -0.505 0.000 0.787 224 L N -1.268 119.967 121.223 0.021 0.000 2.131 224 L HA -0.008 4.333 4.340 0.002 0.000 0.206 224 L C 2.638 179.488 176.870 -0.035 0.000 1.087 224 L CA 1.074 55.923 54.840 0.014 0.000 0.767 224 L CB -0.429 41.649 42.059 0.032 0.000 0.917 224 L HN -0.148 nan 8.230 nan 0.000 0.441 225 R N -0.792 119.668 120.500 -0.066 0.000 2.093 225 R HA 0.045 4.385 4.340 0.002 0.000 0.224 225 R C 0.257 176.263 176.300 -0.489 0.000 1.101 225 R CA 0.826 56.763 56.100 -0.272 0.000 0.979 225 R CB -0.028 30.084 30.300 -0.313 0.000 0.877 225 R HN 0.395 nan 8.270 nan 0.000 0.441 226 H N 0.446 119.586 119.070 0.117 0.000 2.348 226 H HA 0.202 4.758 4.556 0.001 0.000 0.232 226 H C -1.809 173.650 175.328 0.218 0.000 1.419 226 H CA -1.868 54.260 56.048 0.134 0.000 1.416 226 H CB 1.308 31.143 29.762 0.121 0.000 1.510 226 H HN 0.034 nan 8.280 nan 0.000 0.507 227 P HA -0.101 nan 4.420 nan 0.000 0.220 227 P C 1.537 179.001 177.300 0.273 0.000 1.148 227 P CA 0.868 64.124 63.100 0.260 0.000 0.803 227 P CB 0.360 32.168 31.700 0.180 0.000 0.782 228 A N 0.381 123.325 122.820 0.206 0.000 1.948 228 A HA -0.179 4.142 4.320 0.002 0.000 0.220 228 A C 2.400 180.060 177.584 0.126 0.000 1.177 228 A CA 1.379 53.505 52.037 0.150 0.000 0.636 228 A CB -1.659 17.412 19.000 0.118 0.000 0.815 228 A HN 0.157 nan 8.150 nan 0.000 0.449 229 L N -2.113 119.187 121.223 0.128 0.000 2.017 229 L HA -0.190 4.151 4.340 0.002 0.000 0.208 229 L C 2.514 179.331 176.870 -0.088 0.000 1.073 229 L CA 1.675 56.492 54.840 -0.039 0.000 0.745 229 L CB -0.411 41.546 42.059 -0.170 0.000 0.894 229 L HN 0.466 nan 8.230 nan 0.000 0.432 230 F N -0.625 119.360 119.950 0.059 0.000 2.163 230 F HA -0.171 4.357 4.527 0.001 0.000 0.297 230 F C 2.594 178.422 175.800 0.047 0.000 1.094 230 F CA 1.037 59.068 58.000 0.051 0.000 1.290 230 F CB -0.340 38.694 39.000 0.057 0.000 1.017 230 F HN -0.119 nan 8.300 nan 0.000 0.483 231 K N 0.691 121.232 120.400 0.237 0.000 2.097 231 K HA -0.049 4.271 4.320 0.002 0.000 0.205 231 K C 2.203 178.857 176.600 0.090 0.000 1.050 231 K CA 1.204 57.579 56.287 0.146 0.000 0.938 231 K CB -0.631 31.950 32.500 0.134 0.000 0.718 231 K HN 0.235 nan 8.250 nan 0.000 0.442 232 A N 0.900 123.761 122.820 0.067 0.000 1.898 232 A HA -0.106 4.215 4.320 0.002 0.000 0.216 232 A C 2.257 179.850 177.584 0.015 0.000 1.181 232 A CA 1.199 53.254 52.037 0.031 0.000 0.620 232 A CB -0.462 18.546 19.000 0.013 0.000 0.819 232 A HN 0.326 nan 8.150 nan 0.000 0.442 233 I N -1.306 119.264 120.570 0.000 0.000 2.546 233 I HA 0.045 4.216 4.170 0.002 0.000 0.255 233 I C 1.342 177.474 176.117 0.024 0.000 1.163 233 I CA 1.287 62.581 61.300 -0.010 0.000 1.457 233 I CB 0.095 38.059 38.000 -0.061 0.000 1.092 233 I HN 0.504 nan 8.210 nan 0.000 0.434 234 G N 0.740 109.572 108.800 0.053 0.000 2.215 234 G HA2 -0.153 3.808 3.960 0.002 0.000 0.198 234 G HA3 -0.153 3.808 3.960 0.002 0.000 0.198 234 G C -0.364 174.587 174.900 0.086 0.000 1.047 234 G CA -0.030 45.108 45.100 0.063 0.000 0.747 234 G HN 0.217 nan 8.290 nan 0.000 0.495 235 V N 0.018 120.008 119.914 0.128 0.000 2.686 235 V HA 0.514 4.635 4.120 0.002 0.000 0.306 235 V C 0.269 176.481 176.094 0.197 0.000 1.065 235 V CA -1.100 61.299 62.300 0.165 0.000 0.894 235 V CB 1.999 33.935 31.823 0.188 0.000 1.004 235 V HN 0.339 nan 8.190 nan 0.000 0.424 236 K N 5.996 126.476 120.400 0.134 0.000 2.276 236 K HA 0.414 4.735 4.320 0.002 0.000 0.283 236 K C -2.387 174.217 176.600 0.008 0.000 1.044 236 K CA -1.282 55.044 56.287 0.066 0.000 0.944 236 K CB 0.885 33.412 32.500 0.045 0.000 1.012 236 K HN 0.421 nan 8.250 nan 0.000 0.472 237 P HA 0.191 nan 4.420 nan 0.000 0.280 237 P C -2.622 174.532 177.300 -0.243 0.000 1.244 237 P CA -1.508 61.381 63.100 -0.351 0.000 0.784 237 P CB 0.258 31.597 31.700 -0.601 0.000 0.913 238 P HA 0.105 nan 4.420 nan 0.000 0.268 238 P C 0.742 177.919 177.300 -0.204 0.000 1.204 238 P CA -0.011 62.966 63.100 -0.205 0.000 0.768 238 P CB 0.434 32.050 31.700 -0.139 0.000 0.842 239 R N 1.798 122.162 120.500 -0.227 0.000 2.472 239 R HA 0.346 4.687 4.340 0.002 0.000 0.279 239 R C 0.083 176.237 176.300 -0.243 0.000 0.953 239 R CA -0.188 55.784 56.100 -0.212 0.000 1.088 239 R CB 0.289 30.465 30.300 -0.207 0.000 1.197 239 R HN 0.478 nan 8.270 nan 0.000 0.536 240 G N 2.321 110.978 108.800 -0.239 0.000 2.704 240 G HA2 0.473 4.434 3.960 0.002 0.000 0.279 240 G HA3 0.473 4.434 3.960 0.002 0.000 0.279 240 G C -1.002 173.931 174.900 0.056 0.000 1.510 240 G CA -0.503 44.427 45.100 -0.284 0.000 1.144 240 G HN 0.070 nan 8.290 nan 0.000 0.564 241 I N 2.596 123.284 120.570 0.196 0.000 2.378 241 I HA 0.486 4.657 4.170 0.002 0.000 0.291 241 I C -0.626 175.608 176.117 0.196 0.000 0.992 241 I CA -1.584 59.820 61.300 0.173 0.000 1.154 241 I CB 1.443 39.496 38.000 0.088 0.000 1.315 241 I HN 0.358 nan 8.210 nan 0.000 0.448 242 L N 7.341 128.650 121.223 0.142 0.000 2.319 242 L HA 0.528 4.869 4.340 0.002 0.000 0.281 242 L C -0.915 176.015 176.870 0.099 0.000 1.005 242 L CA -0.204 54.639 54.840 0.005 0.000 0.828 242 L CB 1.074 43.101 42.059 -0.054 0.000 1.227 242 L HN 0.406 nan 8.230 nan 0.000 0.415 243 L N 6.421 127.675 121.223 0.051 0.000 2.290 243 L HA 0.433 4.774 4.340 0.002 0.000 0.284 243 L C -0.658 176.292 176.870 0.133 0.000 1.078 243 L CA -0.631 54.260 54.840 0.085 0.000 0.815 243 L CB 0.358 42.486 42.059 0.115 0.000 1.162 243 L HN 0.689 nan 8.230 nan 0.000 0.435 244 Y N 1.128 121.434 120.300 0.010 0.000 2.609 244 Y HA 0.977 5.527 4.550 0.001 0.000 0.342 244 Y C -0.035 175.874 175.900 0.015 0.000 1.058 244 Y CA -0.857 57.244 58.100 0.003 0.000 1.055 244 Y CB 2.185 40.637 38.460 -0.012 0.000 1.292 244 Y HN 0.688 nan 8.280 nan 0.000 0.476 245 G N 0.510 109.369 108.800 0.098 0.000 2.337 245 G HA2 0.368 4.329 3.960 0.002 0.000 0.298 245 G HA3 0.368 4.329 3.960 0.002 0.000 0.298 245 G C -3.535 171.398 174.900 0.055 0.000 1.335 245 G CA -1.260 43.848 45.100 0.014 0.000 0.875 245 G HN 0.528 nan 8.290 nan 0.000 0.579 246 P HA 0.319 nan 4.420 nan 0.000 0.271 246 P C -2.459 174.849 177.300 0.013 0.000 1.244 246 P CA -0.836 62.276 63.100 0.021 0.000 0.793 246 P CB -0.056 31.645 31.700 0.001 0.000 0.984 247 P HA 0.055 nan 4.420 nan 0.000 0.264 247 P C 0.725 178.023 177.300 -0.004 0.000 1.193 247 P CA 1.413 64.516 63.100 0.005 0.000 0.763 247 P CB -0.122 31.576 31.700 -0.002 0.000 0.810 248 G N 2.307 111.109 108.800 0.003 0.000 2.160 248 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 248 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 248 G C 0.807 175.707 174.900 0.001 0.000 1.022 248 G CA 0.559 45.659 45.100 -0.000 0.000 0.741 248 G HN 0.613 nan 8.290 nan 0.000 0.508 249 T N -3.492 111.064 114.554 0.004 0.000 3.051 249 T HA 0.459 4.810 4.350 0.002 0.000 0.255 249 T C 1.947 176.655 174.700 0.012 0.000 1.085 249 T CA 1.517 63.618 62.100 0.001 0.000 1.109 249 T CB 0.606 69.467 68.868 -0.012 0.000 0.921 249 T HN 2.080 nan 8.240 nan 0.000 0.488 250 G N 0.965 109.777 108.800 0.021 0.000 2.161 250 G HA2 -0.112 3.849 3.960 0.002 0.000 0.140 250 G HA3 -0.112 3.849 3.960 0.002 0.000 0.140 250 G C 0.581 175.501 174.900 0.034 0.000 1.040 250 G CA 0.064 45.181 45.100 0.029 0.000 0.735 250 G HN 0.448 nan 8.290 nan 0.000 0.496 251 K N -0.076 120.352 120.400 0.047 0.000 2.002 251 K HA -0.022 4.299 4.320 0.002 0.000 0.209 251 K C 2.518 179.148 176.600 0.050 0.000 1.048 251 K CA 1.917 58.257 56.287 0.089 0.000 0.930 251 K CB -0.275 32.298 32.500 0.123 0.000 0.714 251 K HN 0.233 nan 8.250 nan 0.000 0.438 252 T N 1.945 116.506 114.554 0.011 0.000 2.788 252 T HA -0.109 4.242 4.350 0.002 0.000 0.268 252 T C 1.787 176.418 174.700 -0.116 0.000 1.044 252 T CA 0.870 62.928 62.100 -0.071 0.000 1.139 252 T CB -0.192 68.657 68.868 -0.031 0.000 0.867 252 T HN 0.071 nan 8.240 nan 0.000 0.454 253 L N 0.768 121.958 121.223 -0.056 0.000 2.042 253 L HA -0.006 4.335 4.340 0.002 0.000 0.210 253 L C 2.133 178.962 176.870 -0.067 0.000 1.076 253 L CA 1.566 56.374 54.840 -0.054 0.000 0.749 253 L CB -0.408 41.648 42.059 -0.005 0.000 0.893 253 L HN 0.250 nan 8.230 nan 0.000 0.432 254 I N -0.845 119.709 120.570 -0.026 0.000 2.252 254 I HA -0.271 3.900 4.170 0.002 0.000 0.245 254 I C 2.585 178.658 176.117 -0.074 0.000 1.102 254 I CA 1.050 62.363 61.300 0.022 0.000 1.385 254 I CB -0.570 37.493 38.000 0.106 0.000 1.064 254 I HN 0.338 nan 8.210 nan 0.000 0.414 255 A N 0.875 123.534 122.820 -0.268 0.000 1.908 255 A HA -0.216 4.105 4.320 0.002 0.000 0.218 255 A C 2.352 179.650 177.584 -0.478 0.000 1.181 255 A CA 1.535 53.194 52.037 -0.630 0.000 0.627 255 A CB -0.440 17.783 19.000 -1.295 0.000 0.818 255 A HN 0.251 nan 8.150 nan 0.000 0.445 256 R N -0.417 119.864 120.500 -0.366 0.000 2.092 256 R HA 0.000 4.341 4.340 0.002 0.000 0.231 256 R C 2.425 178.495 176.300 -0.384 0.000 1.119 256 R CA 1.356 57.241 56.100 -0.358 0.000 0.970 256 R CB -1.281 28.876 30.300 -0.238 0.000 0.864 256 R HN 0.539 nan 8.270 nan 0.000 0.440 257 A N 0.917 123.555 122.820 -0.304 0.000 1.858 257 A HA -0.110 4.211 4.320 0.002 0.000 0.216 257 A C 2.507 179.784 177.584 -0.511 0.000 1.190 257 A CA 1.660 53.474 52.037 -0.372 0.000 0.617 257 A CB -0.757 18.104 19.000 -0.232 0.000 0.827 257 A HN 0.071 nan 8.150 nan 0.000 0.443 258 V N 0.114 119.841 119.914 -0.313 0.000 2.252 258 V HA -0.328 3.793 4.120 0.002 0.000 0.249 258 V C 3.093 178.916 176.094 -0.450 0.000 1.056 258 V CA 2.224 64.414 62.300 -0.184 0.000 1.022 258 V CB -1.481 30.433 31.823 0.151 0.000 0.641 258 V HN 0.650 nan 8.190 nan 0.000 0.445 259 A N 0.308 122.523 122.820 -1.008 0.000 1.927 259 A HA -0.356 3.965 4.320 0.002 0.000 0.220 259 A C 1.983 179.195 177.584 -0.621 0.000 1.185 259 A CA 2.798 53.987 52.037 -1.413 0.000 0.639 259 A CB -0.959 17.061 19.000 -1.633 0.000 0.820 259 A HN 0.759 nan 8.150 nan 0.000 0.451 260 N N -1.322 117.083 118.700 -0.490 0.000 2.424 260 N HA -0.016 4.725 4.740 0.002 0.000 0.178 260 N C 1.348 176.686 175.510 -0.286 0.000 1.060 260 N CA 0.652 53.500 53.050 -0.336 0.000 0.901 260 N CB 0.109 38.414 38.487 -0.303 0.000 0.979 260 N HN 0.452 nan 8.380 nan 0.000 0.451 261 E N 0.318 120.305 120.200 -0.354 0.000 2.389 261 E HA 0.004 4.355 4.350 0.002 0.000 0.199 261 E C 0.634 177.171 176.600 -0.106 0.000 0.978 261 E CA 0.414 56.628 56.400 -0.310 0.000 0.912 261 E CB 0.406 29.664 29.700 -0.737 0.000 0.907 261 E HN 0.344 nan 8.360 nan 0.000 0.494 262 T N -2.424 112.092 114.554 -0.064 0.000 2.899 262 T HA 0.368 4.719 4.350 0.002 0.000 0.284 262 T C 1.291 176.018 174.700 0.044 0.000 1.004 262 T CA -0.142 61.985 62.100 0.046 0.000 1.043 262 T CB 1.817 70.752 68.868 0.112 0.000 1.013 262 T HN -0.024 nan 8.240 nan 0.000 0.518 263 G N 0.361 109.199 108.800 0.064 0.000 2.511 263 G HA2 0.357 4.318 3.960 0.002 0.000 0.217 263 G HA3 0.357 4.318 3.960 0.002 0.000 0.217 263 G C 0.709 175.661 174.900 0.087 0.000 1.133 263 G CA 0.140 45.275 45.100 0.059 0.000 0.792 263 G HN 1.184 nan 8.290 nan 0.000 0.539 264 A N -0.019 122.869 122.820 0.113 0.000 2.386 264 A HA 0.521 4.841 4.320 0.002 0.000 0.248 264 A C -0.336 177.382 177.584 0.223 0.000 1.082 264 A CA -0.688 51.445 52.037 0.161 0.000 0.789 264 A CB 0.223 19.320 19.000 0.162 0.000 1.025 264 A HN 0.342 nan 8.150 nan 0.000 0.490 265 F N 1.501 121.514 119.950 0.106 0.000 2.495 265 F HA 0.464 4.992 4.527 0.002 0.000 0.365 265 F C -0.581 175.342 175.800 0.206 0.000 1.090 265 F CA -0.183 57.898 58.000 0.135 0.000 1.235 265 F CB 0.179 39.238 39.000 0.098 0.000 1.119 265 F HN 0.424 nan 8.300 nan 0.000 0.562 266 F N 7.577 127.096 119.950 -0.718 0.000 2.482 266 F HA 0.508 5.036 4.527 0.001 0.000 0.331 266 F C -1.791 173.604 175.800 -0.675 0.000 1.115 266 F CA -0.948 56.763 58.000 -0.481 0.000 0.955 266 F CB 1.030 39.864 39.000 -0.275 0.000 1.136 266 F HN 0.406 nan 8.300 nan 0.000 0.452 267 F N 7.320 126.835 119.950 -0.724 0.000 2.507 267 F HA 0.547 5.075 4.527 0.001 0.000 0.328 267 F C -1.706 173.887 175.800 -0.344 0.000 1.136 267 F CA -0.989 56.764 58.000 -0.411 0.000 0.930 267 F CB 1.351 40.221 39.000 -0.218 0.000 1.166 267 F HN 0.367 nan 8.300 nan 0.000 0.436 268 L N 7.067 128.186 121.223 -0.174 0.000 2.289 268 L HA 0.632 4.973 4.340 0.002 0.000 0.285 268 L C -1.139 175.827 176.870 0.160 0.000 1.049 268 L CA -0.183 54.698 54.840 0.069 0.000 0.804 268 L CB 0.900 43.033 42.059 0.123 0.000 1.195 268 L HN 0.502 nan 8.230 nan 0.000 0.428 269 I N 5.004 125.721 120.570 0.245 0.000 2.418 269 I HA 0.362 4.533 4.170 0.002 0.000 0.287 269 I C -0.729 175.501 176.117 0.188 0.000 1.008 269 I CA -0.670 60.772 61.300 0.236 0.000 1.104 269 I CB 1.487 39.634 38.000 0.246 0.000 1.264 269 I HN 0.548 nan 8.210 nan 0.000 0.438 270 N N 4.663 123.448 118.700 0.142 0.000 2.426 270 N HA 0.216 4.957 4.740 0.002 0.000 0.275 270 N C 1.020 176.589 175.510 0.099 0.000 1.019 270 N CA -0.079 53.041 53.050 0.117 0.000 0.941 270 N CB 2.067 40.603 38.487 0.082 0.000 1.123 270 N HN 0.831 nan 8.380 nan 0.000 0.486 271 G N 3.895 112.750 108.800 0.091 0.000 2.681 271 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 271 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 271 G C -0.967 173.967 174.900 0.057 0.000 1.210 271 G CA 1.062 46.202 45.100 0.068 0.000 0.783 271 G HN 0.492 nan 8.290 nan 0.000 0.609 272 P HA -0.011 nan 4.420 nan 0.000 0.218 272 P C 1.704 179.029 177.300 0.042 0.000 1.149 272 P CA 1.126 64.250 63.100 0.039 0.000 0.817 272 P CB 0.051 31.771 31.700 0.033 0.000 0.785 273 E N -0.325 119.905 120.200 0.050 0.000 2.153 273 E HA -0.145 4.206 4.350 0.002 0.000 0.194 273 E C 1.826 178.461 176.600 0.057 0.000 0.988 273 E CA 0.988 57.419 56.400 0.051 0.000 0.811 273 E CB -0.314 29.420 29.700 0.057 0.000 0.746 273 E HN 0.120 nan 8.360 nan 0.000 0.466 274 I N 0.755 121.364 120.570 0.066 0.000 2.193 274 I HA -0.212 3.959 4.170 0.002 0.000 0.240 274 I C 2.247 178.394 176.117 0.050 0.000 1.084 274 I CA 0.785 62.125 61.300 0.067 0.000 1.365 274 I CB -0.804 37.243 38.000 0.079 0.000 1.064 274 I HN 0.171 nan 8.210 nan 0.000 0.410 275 M N 0.614 120.240 119.600 0.043 0.000 2.549 275 M HA -0.081 4.400 4.480 0.002 0.000 0.260 275 M C 2.313 178.630 176.300 0.028 0.000 1.076 275 M CA 1.050 56.370 55.300 0.033 0.000 1.090 275 M CB -1.549 31.069 32.600 0.030 0.000 1.418 275 M HN 0.331 nan 8.290 nan 0.000 0.486 276 S N -0.727 114.991 115.700 0.030 0.000 2.489 276 S HA 0.016 4.487 4.470 0.002 0.000 0.228 276 S C 0.875 175.490 174.600 0.025 0.000 0.995 276 S CA 0.123 58.338 58.200 0.025 0.000 0.934 276 S CB 0.026 63.242 63.200 0.026 0.000 0.771 276 S HN 0.323 nan 8.310 nan 0.000 0.522 277 K N 0.831 121.249 120.400 0.029 0.000 2.098 277 K HA 0.485 4.806 4.320 0.002 0.000 0.257 277 K C -0.199 176.415 176.600 0.023 0.000 0.999 277 K CA -0.597 55.707 56.287 0.028 0.000 0.924 277 K CB 0.728 33.250 32.500 0.036 0.000 1.028 277 K HN 0.186 nan 8.250 nan 0.000 0.466 278 L N 2.018 123.254 121.223 0.021 0.000 2.529 278 L HA -0.055 4.286 4.340 0.002 0.000 0.287 278 L C 0.219 177.099 176.870 0.017 0.000 1.241 278 L CA -0.172 54.678 54.840 0.017 0.000 0.857 278 L CB 0.351 42.420 42.059 0.016 0.000 1.113 278 L HN 0.757 nan 8.230 nan 0.000 0.504 279 A N 2.955 125.783 122.820 0.014 0.000 2.561 279 A HA 0.361 4.682 4.320 0.002 0.000 0.251 279 A C 1.219 178.810 177.584 0.011 0.000 1.062 279 A CA 0.698 52.742 52.037 0.012 0.000 0.761 279 A CB -0.522 18.484 19.000 0.010 0.000 0.986 279 A HN 1.147 nan 8.150 nan 0.000 0.510 280 G N 1.474 110.280 108.800 0.010 0.000 2.527 280 G HA2 -0.318 3.643 3.960 0.002 0.000 0.218 280 G HA3 -0.318 3.643 3.960 0.002 0.000 0.218 280 G C 1.167 176.074 174.900 0.012 0.000 1.177 280 G CA 0.710 45.814 45.100 0.008 0.000 0.695 280 G HN 0.804 nan 8.290 nan 0.000 0.517 281 E N 1.341 121.550 120.200 0.017 0.000 2.204 281 E HA -0.115 4.235 4.350 0.002 0.000 0.195 281 E C 2.659 179.278 176.600 0.031 0.000 0.990 281 E CA 1.915 58.329 56.400 0.023 0.000 0.821 281 E CB -0.138 29.576 29.700 0.024 0.000 0.750 281 E HN 0.732 nan 8.360 nan 0.000 0.477 282 S N 0.230 115.947 115.700 0.029 0.000 2.371 282 S HA -0.118 4.353 4.470 0.002 0.000 0.224 282 S C 1.770 176.389 174.600 0.032 0.000 1.029 282 S CA 0.863 59.084 58.200 0.036 0.000 0.978 282 S CB -0.211 63.009 63.200 0.033 0.000 0.833 282 S HN 0.179 nan 8.310 nan 0.000 0.466 283 E N 1.765 121.975 120.200 0.016 0.000 2.110 283 E HA -0.073 4.278 4.350 0.002 0.000 0.193 283 E C 2.262 178.863 176.600 0.002 0.000 0.988 283 E CA 1.068 57.469 56.400 0.001 0.000 0.804 283 E CB -0.352 29.341 29.700 -0.011 0.000 0.745 283 E HN 0.583 nan 8.360 nan 0.000 0.458 284 S N 0.526 116.234 115.700 0.012 0.000 2.370 284 S HA -0.234 4.237 4.470 0.002 0.000 0.226 284 S C 1.681 176.302 174.600 0.034 0.000 1.033 284 S CA 1.872 60.082 58.200 0.018 0.000 1.011 284 S CB -0.358 62.854 63.200 0.021 0.000 0.852 284 S HN 0.299 nan 8.310 nan 0.000 0.457 285 N N 0.470 119.202 118.700 0.053 0.000 2.244 285 N HA 0.064 4.805 4.740 0.002 0.000 0.183 285 N C 1.849 177.415 175.510 0.093 0.000 1.016 285 N CA 1.082 54.183 53.050 0.085 0.000 0.866 285 N CB -0.195 38.354 38.487 0.104 0.000 0.980 285 N HN 0.326 nan 8.380 nan 0.000 0.430 286 L N 1.015 122.284 121.223 0.077 0.000 2.017 286 L HA -0.144 4.197 4.340 0.002 0.000 0.208 286 L C 2.489 179.411 176.870 0.086 0.000 1.073 286 L CA 1.227 56.122 54.840 0.092 0.000 0.745 286 L CB -0.175 41.904 42.059 0.033 0.000 0.894 286 L HN 0.203 nan 8.230 nan 0.000 0.432 287 R N -0.239 120.267 120.500 0.010 0.000 2.073 287 R HA -0.227 4.114 4.340 0.002 0.000 0.234 287 R C 2.292 178.612 176.300 0.032 0.000 1.134 287 R CA 1.486 57.582 56.100 -0.006 0.000 0.952 287 R CB -0.292 29.991 30.300 -0.028 0.000 0.850 287 R HN 0.072 nan 8.270 nan 0.000 0.433 288 K N 0.916 121.327 120.400 0.019 0.000 2.103 288 K HA -0.122 4.199 4.320 0.002 0.000 0.207 288 K C 1.808 178.339 176.600 -0.115 0.000 1.048 288 K CA 1.680 57.967 56.287 0.001 0.000 0.930 288 K CB -0.325 32.204 32.500 0.049 0.000 0.716 288 K HN 0.200 nan 8.250 nan 0.000 0.444 289 A N -0.689 122.007 122.820 -0.206 0.000 1.930 289 A HA -0.063 4.258 4.320 0.002 0.000 0.217 289 A C 2.043 179.300 177.584 -0.546 0.000 1.175 289 A CA 1.336 52.918 52.037 -0.759 0.000 0.627 289 A CB -0.679 18.018 19.000 -0.506 0.000 0.815 289 A HN 0.323 nan 8.150 nan 0.000 0.443 290 F N 0.010 119.774 119.950 -0.311 0.000 2.149 290 F HA -0.001 4.526 4.527 0.001 0.000 0.294 290 F C 2.401 178.107 175.800 -0.157 0.000 1.095 290 F CA 1.554 59.435 58.000 -0.198 0.000 1.276 290 F CB -0.428 38.493 39.000 -0.131 0.000 1.023 290 F HN 0.268 nan 8.300 nan 0.000 0.480 291 E N -0.123 120.108 120.200 0.053 0.000 2.085 291 E HA -0.274 4.077 4.350 0.002 0.000 0.194 291 E C 1.982 178.548 176.600 -0.057 0.000 0.994 291 E CA 1.577 57.975 56.400 -0.004 0.000 0.801 291 E CB -0.171 29.527 29.700 -0.004 0.000 0.743 291 E HN 0.316 nan 8.360 nan 0.000 0.453 292 E N 0.562 120.701 120.200 -0.102 0.000 2.051 292 E HA -0.165 4.185 4.350 0.002 0.000 0.192 292 E C 1.898 178.422 176.600 -0.127 0.000 0.991 292 E CA 1.341 57.684 56.400 -0.094 0.000 0.799 292 E CB -0.163 29.522 29.700 -0.025 0.000 0.748 292 E HN 0.256 nan 8.360 nan 0.000 0.449 293 A N 0.458 123.215 122.820 -0.103 0.000 1.902 293 A HA -0.215 4.106 4.320 0.002 0.000 0.217 293 A C 2.094 179.638 177.584 -0.066 0.000 1.181 293 A CA 1.766 53.802 52.037 -0.002 0.000 0.623 293 A CB -0.621 18.311 19.000 -0.114 0.000 0.818 293 A HN 0.315 nan 8.150 nan 0.000 0.443 294 E N -0.608 119.547 120.200 -0.075 0.000 2.110 294 E HA -0.192 4.159 4.350 0.002 0.000 0.193 294 E C 2.085 178.647 176.600 -0.064 0.000 0.988 294 E CA 1.279 57.652 56.400 -0.045 0.000 0.804 294 E CB -0.058 29.632 29.700 -0.016 0.000 0.745 294 E HN 0.576 nan 8.360 nan 0.000 0.458 295 K N 0.484 120.823 120.400 -0.102 0.000 2.155 295 K HA -0.063 4.258 4.320 0.002 0.000 0.203 295 K C -0.105 176.390 176.600 -0.175 0.000 1.052 295 K CA 0.749 56.965 56.287 -0.119 0.000 0.948 295 K CB 0.089 32.518 32.500 -0.118 0.000 0.728 295 K HN 0.007 nan 8.250 nan 0.000 0.448 296 N N 0.365 118.889 118.700 -0.293 0.000 2.817 296 N HA 0.271 5.012 4.740 0.002 0.000 0.234 296 N C -1.042 174.333 175.510 -0.226 0.000 1.066 296 N CA 0.199 52.993 53.050 -0.425 0.000 0.926 296 N CB 1.494 39.312 38.487 -1.115 0.000 1.176 296 N HN 0.320 nan 8.380 nan 0.000 0.506 297 A N 2.638 125.398 122.820 -0.101 0.000 6.507 297 A HA -0.162 4.159 4.320 0.002 0.000 0.242 297 A C -2.297 175.302 177.584 0.025 0.000 2.201 297 A CA -0.744 51.279 52.037 -0.022 0.000 0.699 297 A CB -1.795 17.215 19.000 0.017 0.000 0.971 297 A HN 0.420 nan 8.150 nan 0.000 0.369 298 P HA 0.432 nan 4.420 nan 0.000 0.262 298 P C -0.219 177.158 177.300 0.130 0.000 1.182 298 P CA 1.279 64.418 63.100 0.065 0.000 0.761 298 P CB 0.381 32.091 31.700 0.016 0.000 0.795 299 A N 3.803 126.704 122.820 0.135 0.000 2.498 299 A HA 0.757 5.078 4.320 0.002 0.000 0.298 299 A C -0.849 176.784 177.584 0.082 0.000 1.075 299 A CA -0.745 51.411 52.037 0.197 0.000 0.714 299 A CB 1.218 20.388 19.000 0.284 0.000 1.299 299 A HN 0.418 nan 8.150 nan 0.000 0.407 300 I N 1.680 122.275 120.570 0.042 0.000 2.406 300 I HA 0.402 4.573 4.170 0.002 0.000 0.290 300 I C -0.835 175.096 176.117 -0.310 0.000 0.999 300 I CA -0.291 60.949 61.300 -0.100 0.000 1.124 300 I CB 1.710 39.705 38.000 -0.008 0.000 1.289 300 I HN 0.460 nan 8.210 nan 0.000 0.441 301 I N 5.964 126.355 120.570 -0.298 0.000 2.339 301 I HA 0.284 4.455 4.170 0.002 0.000 0.290 301 I C -0.829 175.132 176.117 -0.259 0.000 0.994 301 I CA -0.385 60.720 61.300 -0.324 0.000 1.191 301 I CB 1.228 38.958 38.000 -0.449 0.000 1.343 301 I HN 0.442 nan 8.210 nan 0.000 0.458 302 F N 7.644 127.353 119.950 -0.402 0.000 2.332 302 F HA 0.507 5.035 4.527 0.001 0.000 0.368 302 F C -0.029 175.758 175.800 -0.021 0.000 1.110 302 F CA -0.539 57.352 58.000 -0.182 0.000 1.087 302 F CB 0.751 39.665 39.000 -0.144 0.000 1.235 302 F HN 0.278 nan 8.300 nan 0.000 0.470 303 I N 5.258 125.770 120.570 -0.097 0.000 2.282 303 I HA 0.124 4.295 4.170 0.002 0.000 0.290 303 I C -0.359 175.796 176.117 0.064 0.000 1.090 303 I CA -0.338 60.988 61.300 0.043 0.000 1.231 303 I CB 0.205 38.221 38.000 0.027 0.000 1.434 303 I HN 0.447 nan 8.210 nan 0.000 0.487 304 D N 6.236 126.829 120.400 0.321 0.000 2.304 304 D HA 0.114 4.755 4.640 0.002 0.000 0.250 304 D C 0.133 176.529 176.300 0.159 0.000 1.107 304 D CA 0.184 54.394 54.000 0.349 0.000 0.885 304 D CB 0.687 41.697 40.800 0.350 0.000 1.192 304 D HN 0.493 nan 8.370 nan 0.000 0.436 305 E N 1.528 121.799 120.200 0.118 0.000 2.246 305 E HA -0.242 4.109 4.350 0.002 0.000 0.211 305 E C 0.781 177.395 176.600 0.023 0.000 1.278 305 E CA -0.202 56.233 56.400 0.059 0.000 0.694 305 E CB -0.919 28.816 29.700 0.058 0.000 1.166 305 E HN 0.411 nan 8.360 nan 0.000 0.370 306 L N 1.867 123.075 121.223 -0.024 0.000 2.051 306 L HA -0.238 4.103 4.340 0.002 0.000 0.214 306 L C 2.171 179.016 176.870 -0.040 0.000 1.076 306 L CA 2.767 57.566 54.840 -0.069 0.000 0.758 306 L CB -0.323 41.612 42.059 -0.207 0.000 0.890 306 L HN 0.492 nan 8.230 nan 0.000 0.433 307 D N -0.940 119.440 120.400 -0.033 0.000 2.309 307 D HA -0.198 4.443 4.640 0.002 0.000 0.212 307 D C 1.812 178.112 176.300 -0.000 0.000 0.968 307 D CA 1.069 55.058 54.000 -0.019 0.000 0.882 307 D CB -0.127 40.664 40.800 -0.014 0.000 0.918 307 D HN 0.517 nan 8.370 nan 0.000 0.503 308 A N 1.607 124.432 122.820 0.009 0.000 1.897 308 A HA -0.009 4.312 4.320 0.002 0.000 0.215 308 A C 2.448 180.045 177.584 0.021 0.000 1.181 308 A CA 1.341 53.389 52.037 0.019 0.000 0.620 308 A CB -0.616 18.400 19.000 0.027 0.000 0.821 308 A HN 0.467 nan 8.150 nan 0.000 0.443 309 I N -5.123 115.459 120.570 0.022 0.000 3.462 309 I HA 0.479 4.650 4.170 0.002 0.000 0.290 309 I C 1.120 177.250 176.117 0.021 0.000 1.236 309 I CA 0.767 62.084 61.300 0.027 0.000 1.418 309 I CB 0.499 38.524 38.000 0.042 0.000 1.102 309 I HN 0.122 nan 8.210 nan 0.000 0.441 310 A N 3.024 125.851 122.820 0.012 0.000 3.248 310 A HA 0.617 4.938 4.320 0.002 0.000 0.315 310 A C -2.668 174.917 177.584 0.002 0.000 0.974 310 A CA -1.219 50.825 52.037 0.010 0.000 0.939 310 A CB -0.581 18.428 19.000 0.015 0.000 1.061 310 A HN 0.167 nan 8.150 nan 0.000 0.481 311 P HA 0.229 nan 4.420 nan 0.000 0.279 311 P C -0.586 176.717 177.300 0.005 0.000 1.276 311 P CA -0.495 62.608 63.100 0.005 0.000 0.801 311 P CB 0.629 32.337 31.700 0.013 0.000 1.127 312 K N 0.988 121.389 120.400 0.002 0.000 2.361 312 K HA 0.039 4.360 4.320 0.002 0.000 0.283 312 K C 1.584 178.183 176.600 -0.002 0.000 1.078 312 K CA 0.273 56.559 56.287 -0.001 0.000 1.041 312 K CB 0.033 32.531 32.500 -0.004 0.000 0.932 312 K HN 0.289 nan 8.250 nan 0.000 0.462 313 R N 2.188 122.686 120.500 -0.003 0.000 2.154 313 R HA -0.249 4.092 4.340 0.002 0.000 0.248 313 R C 1.855 178.145 176.300 -0.017 0.000 1.155 313 R CA 2.086 58.182 56.100 -0.007 0.000 0.979 313 R CB -0.074 30.222 30.300 -0.007 0.000 0.869 313 R HN 0.734 nan 8.270 nan 0.000 0.452 314 E N 0.697 120.886 120.200 -0.018 0.000 2.110 314 E HA -0.210 4.141 4.350 0.002 0.000 0.193 314 E C 0.768 177.344 176.600 -0.040 0.000 0.988 314 E CA 1.143 57.527 56.400 -0.027 0.000 0.804 314 E CB -0.053 29.635 29.700 -0.020 0.000 0.745 314 E HN 0.060 nan 8.360 nan 0.000 0.458 315 K N 0.772 121.155 120.400 -0.028 0.000 2.762 315 K HA 0.185 4.506 4.320 0.002 0.000 0.180 315 K C -1.552 175.049 176.600 0.001 0.000 1.067 315 K CA -0.147 56.123 56.287 -0.029 0.000 0.973 315 K CB 1.374 33.869 32.500 -0.008 0.000 1.290 315 K HN 0.003 nan 8.250 nan 0.000 0.604 316 T N 0.577 115.120 114.554 -0.019 0.000 3.578 316 T HA 0.180 4.531 4.350 0.002 0.000 0.343 316 T C 0.288 175.010 174.700 0.038 0.000 1.126 316 T CA -0.618 61.512 62.100 0.050 0.000 1.092 316 T CB 0.667 69.561 68.868 0.042 0.000 1.160 316 T HN 0.535 nan 8.240 nan 0.000 0.469 317 H N 2.642 121.711 119.070 -0.000 0.000 2.363 317 H HA 0.150 4.707 4.556 0.001 0.000 0.301 317 H C 1.511 176.839 175.328 -0.000 0.000 1.074 317 H CA 0.780 56.828 56.048 -0.000 0.000 1.354 317 H CB 0.183 29.945 29.762 0.000 0.000 1.397 317 H HN 0.678 nan 8.280 nan 0.000 0.516 318 G N 0.489 109.365 108.800 0.126 0.000 2.467 318 G HA2 0.035 3.996 3.960 0.002 0.000 0.257 318 G HA3 0.035 3.996 3.960 0.002 0.000 0.257 318 G C 0.534 175.458 174.900 0.039 0.000 1.227 318 G CA -0.375 44.765 45.100 0.068 0.000 0.835 318 G HN 0.330 nan 8.290 nan 0.000 0.556 319 E N 0.696 120.912 120.200 0.027 0.000 2.072 319 E HA -0.139 4.212 4.350 0.002 0.000 0.191 319 E C 2.616 179.223 176.600 0.011 0.000 0.985 319 E CA 0.766 57.174 56.400 0.014 0.000 0.801 319 E CB 0.018 29.724 29.700 0.010 0.000 0.750 319 E HN 0.343 nan 8.360 nan 0.000 0.452 320 V N 1.398 121.321 119.914 0.014 0.000 2.490 320 V HA -0.243 3.878 4.120 0.002 0.000 0.250 320 V C 1.920 178.022 176.094 0.013 0.000 1.061 320 V CA 1.778 64.085 62.300 0.011 0.000 1.064 320 V CB -0.470 31.361 31.823 0.013 0.000 0.670 320 V HN 0.214 nan 8.190 nan 0.000 0.461 321 E N -0.118 120.093 120.200 0.019 0.000 2.072 321 E HA -0.161 4.190 4.350 0.002 0.000 0.190 321 E C 2.503 179.112 176.600 0.015 0.000 0.982 321 E CA 0.928 57.341 56.400 0.021 0.000 0.803 321 E CB -0.128 29.591 29.700 0.031 0.000 0.755 321 E HN 0.506 nan 8.360 nan 0.000 0.453 322 R N 0.304 120.811 120.500 0.011 0.000 2.075 322 R HA -0.023 4.318 4.340 0.002 0.000 0.232 322 R C 2.418 178.717 176.300 -0.002 0.000 1.126 322 R CA 0.976 57.078 56.100 0.003 0.000 0.963 322 R CB -0.102 30.197 30.300 -0.001 0.000 0.858 322 R HN -0.004 nan 8.270 nan 0.000 0.435 323 R N 0.519 121.017 120.500 -0.003 0.000 2.120 323 R HA -0.114 4.227 4.340 0.002 0.000 0.234 323 R C 2.053 178.345 176.300 -0.013 0.000 1.123 323 R CA 1.273 57.367 56.100 -0.009 0.000 0.975 323 R CB -0.184 30.112 30.300 -0.007 0.000 0.866 323 R HN 0.154 nan 8.270 nan 0.000 0.446 324 I N -0.117 120.449 120.570 -0.006 0.000 2.179 324 I HA -0.273 3.898 4.170 0.002 0.000 0.242 324 I C 2.145 178.256 176.117 -0.010 0.000 1.088 324 I CA 1.070 62.366 61.300 -0.006 0.000 1.357 324 I CB -0.091 37.913 38.000 0.008 0.000 1.051 324 I HN -0.048 nan 8.210 nan 0.000 0.409 325 V N -0.444 119.468 119.914 -0.003 0.000 2.332 325 V HA -0.293 3.828 4.120 0.002 0.000 0.248 325 V C 2.458 178.543 176.094 -0.015 0.000 1.055 325 V CA 2.151 64.451 62.300 -0.000 0.000 1.038 325 V CB -0.938 30.888 31.823 0.005 0.000 0.651 325 V HN 0.375 nan 8.190 nan 0.000 0.450 326 S N -0.440 115.247 115.700 -0.022 0.000 2.382 326 S HA -0.279 4.192 4.470 0.002 0.000 0.228 326 S C 2.038 176.603 174.600 -0.057 0.000 1.027 326 S CA 1.792 59.972 58.200 -0.033 0.000 0.991 326 S CB -0.346 62.837 63.200 -0.028 0.000 0.823 326 S HN 0.664 nan 8.310 nan 0.000 0.469 327 Q N 1.175 120.938 119.800 -0.062 0.000 2.096 327 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 327 Q C 1.999 177.906 176.000 -0.156 0.000 0.982 327 Q CA 1.293 57.038 55.803 -0.097 0.000 0.850 327 Q CB -0.548 28.144 28.738 -0.077 0.000 0.901 327 Q HN 0.438 nan 8.270 nan 0.000 0.422 328 L N -0.452 120.699 121.223 -0.120 0.000 2.027 328 L HA -0.030 4.311 4.340 0.002 0.000 0.206 328 L C 2.010 178.789 176.870 -0.152 0.000 1.074 328 L CA 1.599 56.353 54.840 -0.144 0.000 0.745 328 L CB -0.607 41.441 42.059 -0.019 0.000 0.898 328 L HN 0.392 nan 8.230 nan 0.000 0.433 329 L N -1.036 120.136 121.223 -0.085 0.000 2.046 329 L HA -0.229 4.112 4.340 0.002 0.000 0.208 329 L C 2.328 179.133 176.870 -0.109 0.000 1.077 329 L CA 1.833 56.631 54.840 -0.070 0.000 0.747 329 L CB -0.935 41.102 42.059 -0.037 0.000 0.896 329 L HN 0.289 nan 8.230 nan 0.000 0.432 330 T N 0.071 114.549 114.554 -0.127 0.000 2.746 330 T HA -0.159 4.192 4.350 0.002 0.000 0.267 330 T C 1.936 176.523 174.700 -0.189 0.000 1.039 330 T CA 1.205 63.225 62.100 -0.133 0.000 1.142 330 T CB -0.224 68.573 68.868 -0.119 0.000 0.866 330 T HN 0.185 nan 8.240 nan 0.000 0.444 331 L N 0.308 121.334 121.223 -0.327 0.000 2.056 331 L HA -0.063 4.278 4.340 0.002 0.000 0.207 331 L C 2.774 179.449 176.870 -0.324 0.000 1.078 331 L CA 0.862 55.384 54.840 -0.529 0.000 0.749 331 L CB -0.556 40.749 42.059 -1.257 0.000 0.901 331 L HN 0.225 nan 8.230 nan 0.000 0.433 332 M N -0.472 118.987 119.600 -0.234 0.000 2.144 332 M HA -0.225 4.256 4.480 0.002 0.000 0.260 332 M C 1.555 177.809 176.300 -0.077 0.000 1.067 332 M CA 1.703 56.958 55.300 -0.075 0.000 1.095 332 M CB -1.078 31.447 32.600 -0.125 0.000 1.365 332 M HN 0.235 nan 8.290 nan 0.000 0.406 333 D N -0.714 119.633 120.400 -0.087 0.000 2.305 333 D HA 0.066 4.706 4.640 0.002 0.000 0.206 333 D C 2.020 178.288 176.300 -0.054 0.000 0.974 333 D CA 0.885 54.846 54.000 -0.065 0.000 0.871 333 D CB -0.443 40.324 40.800 -0.056 0.000 0.947 333 D HN 0.407 nan 8.370 nan 0.000 0.516 334 G N 0.478 109.239 108.800 -0.065 0.000 2.471 334 G HA2 -0.070 3.891 3.960 0.002 0.000 0.219 334 G HA3 -0.070 3.891 3.960 0.002 0.000 0.219 334 G C 0.683 175.571 174.900 -0.020 0.000 1.125 334 G CA 0.008 45.077 45.100 -0.050 0.000 0.775 334 G HN 0.220 nan 8.290 nan 0.000 0.548 335 L N 1.528 122.751 121.223 -0.000 0.000 2.385 335 L HA 0.243 4.584 4.340 0.002 0.000 0.281 335 L C 0.444 177.291 176.870 -0.039 0.000 1.106 335 L CA -0.311 54.528 54.840 -0.002 0.000 0.856 335 L CB 0.767 42.835 42.059 0.016 0.000 1.186 335 L HN 0.032 nan 8.230 nan 0.000 0.453 336 K N 2.027 122.399 120.400 -0.046 0.000 2.138 336 K HA 0.081 4.402 4.320 0.002 0.000 0.251 336 K C 0.857 177.400 176.600 -0.096 0.000 1.015 336 K CA -0.801 55.451 56.287 -0.059 0.000 0.917 336 K CB 0.788 33.258 32.500 -0.050 0.000 1.021 336 K HN 0.468 nan 8.250 nan 0.000 0.485 337 Q N 1.266 121.006 119.800 -0.099 0.000 2.096 337 Q HA -0.230 4.111 4.340 0.002 0.000 0.208 337 Q C 1.663 177.509 176.000 -0.255 0.000 0.993 337 Q CA 1.901 57.621 55.803 -0.139 0.000 0.862 337 Q CB -0.496 28.185 28.738 -0.094 0.000 0.915 337 Q HN 0.533 nan 8.270 nan 0.000 0.416 338 R N 0.358 120.710 120.500 -0.248 0.000 2.346 338 R HA 0.243 4.584 4.340 0.002 0.000 0.199 338 R C 1.732 177.796 176.300 -0.393 0.000 1.015 338 R CA 0.898 56.772 56.100 -0.376 0.000 1.058 338 R CB -0.596 29.615 30.300 -0.148 0.000 0.921 338 R HN 0.147 nan 8.270 nan 0.000 0.475 339 A N 0.944 123.600 122.820 -0.273 0.000 2.014 339 A HA -0.091 4.230 4.320 0.002 0.000 0.218 339 A C 0.026 177.575 177.584 -0.058 0.000 1.163 339 A CA 0.686 52.648 52.037 -0.125 0.000 0.652 339 A CB -0.612 18.345 19.000 -0.072 0.000 0.808 339 A HN 0.664 nan 8.150 nan 0.000 0.449 340 H N -1.688 117.361 119.070 -0.034 0.000 2.672 340 H HA -0.119 4.438 4.556 0.002 0.000 0.325 340 H C -0.987 174.317 175.328 -0.039 0.000 1.158 340 H CA 0.694 56.720 56.048 -0.037 0.000 1.134 340 H CB -2.345 27.405 29.762 -0.021 0.000 1.553 340 H HN 0.253 nan 8.280 nan 0.000 0.419 341 V N 3.098 123.012 119.914 0.000 0.000 2.482 341 V HA 0.336 4.457 4.120 0.002 0.000 0.295 341 V C 0.427 176.469 176.094 -0.087 0.000 1.026 341 V CA -0.718 61.558 62.300 -0.041 0.000 0.856 341 V CB 2.442 34.217 31.823 -0.081 0.000 1.001 341 V HN 0.219 nan 8.190 nan 0.000 0.424 342 I N 5.052 125.573 120.570 -0.081 0.000 2.392 342 I HA 0.504 4.675 4.170 0.002 0.000 0.295 342 I C -0.125 175.916 176.117 -0.127 0.000 0.985 342 I CA -0.721 60.518 61.300 -0.101 0.000 1.221 342 I CB 1.866 39.830 38.000 -0.060 0.000 1.366 342 I HN 0.238 nan 8.210 nan 0.000 0.467 343 V N 6.654 126.480 119.914 -0.147 0.000 2.370 343 V HA 0.445 4.566 4.120 0.002 0.000 0.283 343 V C 0.294 176.401 176.094 0.021 0.000 1.023 343 V CA -0.506 61.723 62.300 -0.119 0.000 0.857 343 V CB 1.480 33.217 31.823 -0.143 0.000 0.985 343 V HN 0.647 nan 8.190 nan 0.000 0.443 344 M N 3.726 123.283 119.600 -0.071 0.000 2.537 344 M HA 0.853 5.334 4.480 0.002 0.000 0.324 344 M C -0.191 175.758 176.300 -0.585 0.000 1.187 344 M CA -0.432 54.738 55.300 -0.218 0.000 0.993 344 M CB 2.204 34.645 32.600 -0.264 0.000 1.666 344 M HN 0.752 nan 8.290 nan 0.000 0.461 345 A N 1.463 123.891 122.820 -0.654 0.000 2.574 345 A HA 0.924 5.245 4.320 0.002 0.000 0.297 345 A C -1.729 175.577 177.584 -0.464 0.000 1.062 345 A CA -0.668 50.933 52.037 -0.726 0.000 0.686 345 A CB 1.541 20.072 19.000 -0.781 0.000 1.285 345 A HN 0.880 nan 8.150 nan 0.000 0.403 346 A N 0.486 123.178 122.820 -0.214 0.000 2.386 346 A HA 0.955 5.276 4.320 0.002 0.000 0.311 346 A C -0.330 177.270 177.584 0.026 0.000 1.068 346 A CA -0.182 51.883 52.037 0.045 0.000 0.743 346 A CB 1.714 20.906 19.000 0.320 0.000 1.258 346 A HN 1.780 nan 8.150 nan 0.000 0.429 347 T N -0.069 114.513 114.554 0.046 0.000 2.889 347 T HA 0.424 4.774 4.350 0.002 0.000 0.315 347 T C -0.090 174.655 174.700 0.076 0.000 1.291 347 T CA -0.110 62.014 62.100 0.040 0.000 1.028 347 T CB 1.003 69.864 68.868 -0.010 0.000 1.235 347 T HN 0.879 nan 8.240 nan 0.000 0.491 348 N N 1.861 120.595 118.700 0.057 0.000 2.236 348 N HA 0.122 4.863 4.740 0.002 0.000 0.196 348 N C 0.261 175.801 175.510 0.050 0.000 1.114 348 N CA -0.308 52.779 53.050 0.061 0.000 0.859 348 N CB 0.130 38.643 38.487 0.043 0.000 0.982 348 N HN 0.635 nan 8.380 nan 0.000 0.493 349 R N -0.308 120.211 120.500 0.031 0.000 2.644 349 R HA 0.373 4.714 4.340 0.002 0.000 0.271 349 R C -2.343 173.947 176.300 -0.016 0.000 1.687 349 R CA -1.305 54.801 56.100 0.011 0.000 1.655 349 R CB 0.866 31.169 30.300 0.005 0.000 1.285 349 R HN -0.020 nan 8.270 nan 0.000 0.643 350 P HA -0.124 nan 4.420 nan 0.000 0.220 350 P C 0.098 177.337 177.300 -0.100 0.000 1.148 350 P CA 0.906 63.946 63.100 -0.099 0.000 0.803 350 P CB 0.223 31.788 31.700 -0.227 0.000 0.782 351 N N -0.172 118.482 118.700 -0.077 0.000 2.521 351 N HA -0.049 4.692 4.740 0.002 0.000 0.188 351 N C 1.427 176.914 175.510 -0.038 0.000 1.146 351 N CA 0.891 53.905 53.050 -0.060 0.000 0.893 351 N CB -0.429 38.029 38.487 -0.048 0.000 0.975 351 N HN 0.288 nan 8.380 nan 0.000 0.451 352 S N -0.915 114.765 115.700 -0.033 0.000 2.540 352 S HA 0.263 4.734 4.470 0.002 0.000 0.218 352 S C 0.521 175.109 174.600 -0.020 0.000 0.977 352 S CA -0.492 57.697 58.200 -0.020 0.000 0.918 352 S CB 0.058 63.251 63.200 -0.010 0.000 0.806 352 S HN 0.024 nan 8.310 nan 0.000 0.496 353 I N 2.705 123.255 120.570 -0.033 0.000 2.472 353 I HA 0.199 4.370 4.170 0.002 0.000 0.290 353 I C 0.404 176.512 176.117 -0.016 0.000 1.016 353 I CA -0.564 60.718 61.300 -0.030 0.000 1.348 353 I CB 0.650 38.616 38.000 -0.056 0.000 1.417 353 I HN 0.158 nan 8.210 nan 0.000 0.521 354 D N 8.027 128.425 120.400 -0.003 0.000 2.520 354 D HA -0.034 4.607 4.640 0.002 0.000 0.243 354 D C -1.647 174.661 176.300 0.013 0.000 1.160 354 D CA -0.864 53.139 54.000 0.006 0.000 0.877 354 D CB 1.333 42.141 40.800 0.013 0.000 1.150 354 D HN 0.238 nan 8.370 nan 0.000 0.494 355 P HA -0.091 nan 4.420 nan 0.000 0.222 355 P C 0.954 178.272 177.300 0.030 0.000 1.147 355 P CA 0.938 64.046 63.100 0.013 0.000 0.790 355 P CB 0.144 31.848 31.700 0.006 0.000 0.780 356 A N -0.544 122.294 122.820 0.029 0.000 1.978 356 A HA -0.179 4.142 4.320 0.002 0.000 0.220 356 A C 2.070 179.686 177.584 0.053 0.000 1.170 356 A CA 1.450 53.507 52.037 0.034 0.000 0.636 356 A CB -1.635 17.378 19.000 0.022 0.000 0.810 356 A HN 0.182 nan 8.150 nan 0.000 0.448 357 L N -1.989 119.281 121.223 0.078 0.000 2.395 357 L HA 0.067 4.408 4.340 0.002 0.000 0.218 357 L C 2.353 179.342 176.870 0.199 0.000 1.130 357 L CA 0.878 55.810 54.840 0.153 0.000 0.826 357 L CB -0.028 42.147 42.059 0.194 0.000 0.941 357 L HN 0.278 nan 8.230 nan 0.000 0.451 358 R N -1.020 119.555 120.500 0.124 0.000 2.427 358 R HA 0.145 4.486 4.340 0.002 0.000 0.262 358 R C 0.500 176.851 176.300 0.085 0.000 0.943 358 R CA -0.202 55.968 56.100 0.116 0.000 1.081 358 R CB 0.236 30.571 30.300 0.059 0.000 1.166 358 R HN 0.067 nan 8.270 nan 0.000 0.534 359 R N -0.681 119.865 120.500 0.078 0.000 2.580 359 R HA 0.139 4.480 4.340 0.002 0.000 0.267 359 R C -0.653 175.711 176.300 0.107 0.000 1.125 359 R CA -0.442 55.714 56.100 0.094 0.000 1.188 359 R CB 0.282 30.633 30.300 0.084 0.000 1.155 359 R HN -0.024 nan 8.270 nan 0.000 0.586 360 F N 0.823 120.771 119.950 -0.003 0.000 2.602 360 F HA 0.163 4.691 4.527 0.001 0.000 0.385 360 F C 1.353 177.135 175.800 -0.031 0.000 1.063 360 F CA 2.174 60.167 58.000 -0.012 0.000 1.233 360 F CB 0.373 39.368 39.000 -0.008 0.000 1.067 360 F HN 0.719 nan 8.300 nan 0.000 0.564 361 G N 4.516 113.040 108.800 -0.460 0.000 2.254 361 G HA2 -0.284 3.677 3.960 0.002 0.000 0.225 361 G HA3 -0.284 3.677 3.960 0.002 0.000 0.225 361 G C 0.830 175.572 174.900 -0.263 0.000 1.003 361 G CA 0.344 45.254 45.100 -0.317 0.000 0.622 361 G HN 0.689 nan 8.290 nan 0.000 0.507 362 R N -0.938 119.425 120.500 -0.228 0.000 1.996 362 R HA 0.657 4.998 4.340 0.002 0.000 0.120 362 R C 0.060 176.109 176.300 -0.418 0.000 1.829 362 R CA -0.301 55.612 56.100 -0.311 0.000 1.637 362 R CB -0.332 29.875 30.300 -0.155 0.000 1.313 362 R HN 0.074 nan 8.270 nan 0.000 0.487 363 F N 2.860 122.776 119.950 -0.056 0.000 2.640 363 F HA 0.105 4.633 4.527 0.002 0.000 0.354 363 F C 0.424 176.193 175.800 -0.052 0.000 1.213 363 F CA -0.425 57.541 58.000 -0.057 0.000 1.314 363 F CB 0.044 39.018 39.000 -0.043 0.000 1.679 363 F HN 0.383 nan 8.300 nan 0.000 0.622 364 D N -0.368 120.032 120.400 -0.001 0.000 2.328 364 D HA 0.008 4.649 4.640 0.002 0.000 0.221 364 D C 0.491 176.798 176.300 0.010 0.000 1.072 364 D CA 0.147 54.136 54.000 -0.020 0.000 0.850 364 D CB 0.199 40.899 40.800 -0.166 0.000 0.922 364 D HN 0.126 nan 8.370 nan 0.000 0.516 365 R N 0.419 120.949 120.500 0.049 0.000 2.686 365 R HA 0.509 4.850 4.340 0.002 0.000 0.283 365 R C -0.734 175.639 176.300 0.121 0.000 0.978 365 R CA -0.495 55.647 56.100 0.070 0.000 0.897 365 R CB 1.986 32.309 30.300 0.039 0.000 1.192 365 R HN 0.087 nan 8.270 nan 0.000 0.457 366 E N 1.231 121.516 120.200 0.142 0.000 2.234 366 E HA 0.419 4.770 4.350 0.002 0.000 0.266 366 E C -1.062 175.661 176.600 0.205 0.000 0.877 366 E CA -0.795 55.744 56.400 0.232 0.000 0.758 366 E CB 2.891 32.770 29.700 0.299 0.000 1.170 366 E HN 0.121 nan 8.360 nan 0.000 0.415 367 V N 2.518 122.522 119.914 0.151 0.000 2.409 367 V HA 0.163 4.284 4.120 0.002 0.000 0.291 367 V C -0.636 175.295 176.094 -0.272 0.000 1.020 367 V CA -0.853 61.447 62.300 -0.001 0.000 0.848 367 V CB 1.621 33.452 31.823 0.013 0.000 0.990 367 V HN 0.648 nan 8.190 nan 0.000 0.430 368 D N 5.365 125.516 120.400 -0.415 0.000 2.393 368 D HA 0.206 4.847 4.640 0.002 0.000 0.232 368 D C 0.060 176.130 176.300 -0.383 0.000 1.192 368 D CA -0.422 53.107 54.000 -0.785 0.000 0.882 368 D CB 0.555 41.036 40.800 -0.532 0.000 1.038 368 D HN 0.295 nan 8.370 nan 0.000 0.499 369 I N 4.328 124.693 120.570 -0.341 0.000 2.227 369 I HA 0.280 4.451 4.170 0.002 0.000 0.297 369 I C 1.326 177.359 176.117 -0.141 0.000 1.173 369 I CA -0.348 60.855 61.300 -0.162 0.000 1.356 369 I CB -0.311 37.641 38.000 -0.080 0.000 1.485 369 I HN 0.289 nan 8.210 nan 0.000 0.604 370 G N 5.277 114.005 108.800 -0.120 0.000 2.510 370 G HA2 0.550 4.511 3.960 0.002 0.000 0.280 370 G HA3 0.550 4.511 3.960 0.002 0.000 0.280 370 G C -0.010 174.862 174.900 -0.046 0.000 1.386 370 G CA -0.723 44.331 45.100 -0.076 0.000 1.047 370 G HN 0.378 nan 8.290 nan 0.000 0.527 371 I N 2.377 122.925 120.570 -0.037 0.000 2.533 371 I HA 0.168 4.339 4.170 0.002 0.000 0.284 371 I C -1.391 174.710 176.117 -0.027 0.000 1.109 371 I CA -1.011 60.267 61.300 -0.037 0.000 1.412 371 I CB 0.726 38.693 38.000 -0.056 0.000 1.396 371 I HN 0.216 nan 8.210 nan 0.000 0.543 372 P HA 0.078 nan 4.420 nan 0.000 0.269 372 P C -0.827 176.471 177.300 -0.002 0.000 1.209 372 P CA -0.380 62.717 63.100 -0.005 0.000 0.776 372 P CB 0.451 32.154 31.700 0.006 0.000 0.876 373 D N 0.885 121.289 120.400 0.007 0.000 2.447 373 D HA 0.108 4.748 4.640 0.002 0.000 0.265 373 D C 1.225 177.541 176.300 0.026 0.000 1.250 373 D CA -0.432 53.581 54.000 0.021 0.000 1.046 373 D CB 0.106 40.919 40.800 0.022 0.000 1.095 373 D HN 0.292 nan 8.370 nan 0.000 0.555 374 A N -0.074 122.768 122.820 0.037 0.000 1.908 374 A HA -0.181 4.140 4.320 0.002 0.000 0.218 374 A C 2.174 179.766 177.584 0.013 0.000 1.181 374 A CA 2.533 54.587 52.037 0.029 0.000 0.627 374 A CB -1.313 17.706 19.000 0.031 0.000 0.818 374 A HN 0.701 nan 8.150 nan 0.000 0.445 375 T N -0.288 114.273 114.554 0.012 0.000 2.708 375 T HA -0.037 4.314 4.350 0.002 0.000 0.266 375 T C 2.000 176.705 174.700 0.008 0.000 1.037 375 T CA 1.423 63.527 62.100 0.007 0.000 1.146 375 T CB -0.755 68.117 68.868 0.007 0.000 0.865 375 T HN 0.587 nan 8.240 nan 0.000 0.435 376 G N 1.530 110.337 108.800 0.010 0.000 2.442 376 G HA2 -0.227 3.734 3.960 0.002 0.000 0.219 376 G HA3 -0.227 3.734 3.960 0.002 0.000 0.219 376 G C 1.732 176.641 174.900 0.016 0.000 1.141 376 G CA 0.381 45.489 45.100 0.013 0.000 0.763 376 G HN 0.424 nan 8.290 nan 0.000 0.554 377 R N -0.598 119.909 120.500 0.013 0.000 2.096 377 R HA 0.009 4.350 4.340 0.002 0.000 0.235 377 R C 2.465 178.768 176.300 0.006 0.000 1.127 377 R CA 1.062 57.168 56.100 0.011 0.000 0.968 377 R CB -0.524 29.778 30.300 0.003 0.000 0.861 377 R HN 0.382 nan 8.270 nan 0.000 0.440 378 L N 1.708 122.930 121.223 -0.001 0.000 2.046 378 L HA -0.167 4.174 4.340 0.002 0.000 0.208 378 L C 1.908 178.782 176.870 0.007 0.000 1.077 378 L CA 1.831 56.666 54.840 -0.008 0.000 0.747 378 L CB -0.333 41.718 42.059 -0.013 0.000 0.896 378 L HN 0.127 nan 8.230 nan 0.000 0.432 379 E N -0.314 119.895 120.200 0.016 0.000 2.058 379 E HA -0.255 4.096 4.350 0.002 0.000 0.194 379 E C 2.250 178.879 176.600 0.048 0.000 0.997 379 E CA 1.934 58.349 56.400 0.026 0.000 0.801 379 E CB -0.280 29.435 29.700 0.025 0.000 0.746 379 E HN 0.594 nan 8.360 nan 0.000 0.450 380 I N 0.962 121.567 120.570 0.058 0.000 2.226 380 I HA -0.294 3.877 4.170 0.002 0.000 0.245 380 I C 2.342 178.544 176.117 0.141 0.000 1.100 380 I CA 0.981 62.344 61.300 0.105 0.000 1.374 380 I CB -0.188 37.858 38.000 0.075 0.000 1.057 380 I HN 0.099 nan 8.210 nan 0.000 0.413 381 L N -0.186 121.084 121.223 0.079 0.000 2.093 381 L HA -0.223 4.117 4.340 0.002 0.000 0.208 381 L C 2.576 179.497 176.870 0.084 0.000 1.085 381 L CA 1.336 56.224 54.840 0.081 0.000 0.755 381 L CB -0.546 41.519 42.059 0.011 0.000 0.904 381 L HN 0.288 nan 8.230 nan 0.000 0.435 382 Q N -0.153 119.678 119.800 0.051 0.000 2.119 382 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 382 Q C 2.328 178.353 176.000 0.042 0.000 0.972 382 Q CA 1.302 57.125 55.803 0.034 0.000 0.847 382 Q CB -0.013 28.735 28.738 0.016 0.000 0.903 382 Q HN 0.520 nan 8.270 nan 0.000 0.433 383 I N -0.445 120.158 120.570 0.056 0.000 2.252 383 I HA -0.258 3.913 4.170 0.002 0.000 0.245 383 I C 1.836 177.926 176.117 -0.044 0.000 1.102 383 I CA 1.144 62.454 61.300 0.016 0.000 1.385 383 I CB -0.103 37.914 38.000 0.028 0.000 1.064 383 I HN 0.221 nan 8.210 nan 0.000 0.414 384 H N -0.021 119.067 119.070 0.030 0.000 2.423 384 H HA -0.097 4.461 4.556 0.002 0.000 0.297 384 H C 2.068 177.427 175.328 0.051 0.000 1.075 384 H CA 1.893 57.966 56.048 0.042 0.000 1.342 384 H CB -0.009 29.788 29.762 0.058 0.000 1.395 384 H HN 0.342 nan 8.280 nan 0.000 0.530 385 T N -1.593 113.041 114.554 0.133 0.000 3.122 385 T HA 0.022 4.373 4.350 0.002 0.000 0.250 385 T C 1.536 176.269 174.700 0.056 0.000 1.067 385 T CA -0.101 62.068 62.100 0.114 0.000 0.966 385 T CB -0.022 68.931 68.868 0.142 0.000 1.002 385 T HN 0.471 nan 8.240 nan 0.000 0.542 386 K N 1.609 122.022 120.400 0.022 0.000 2.280 386 K HA -0.048 4.272 4.320 0.002 0.000 0.202 386 K C 1.251 177.853 176.600 0.002 0.000 1.047 386 K CA 1.245 57.535 56.287 0.004 0.000 0.942 386 K CB -0.193 32.299 32.500 -0.012 0.000 0.739 386 K HN 0.246 nan 8.250 nan 0.000 0.457 387 N N -0.100 118.602 118.700 0.004 0.000 2.197 387 N HA 0.141 4.882 4.740 0.002 0.000 0.201 387 N C -0.057 175.464 175.510 0.019 0.000 1.148 387 N CA 0.096 53.148 53.050 0.003 0.000 0.883 387 N CB 0.402 38.881 38.487 -0.012 0.000 1.012 387 N HN 0.196 nan 8.380 nan 0.000 0.507 388 M N 1.185 120.809 119.600 0.040 0.000 2.250 388 M HA 0.165 4.645 4.480 0.002 0.000 0.344 388 M C 0.119 176.450 176.300 0.053 0.000 1.150 388 M CA -0.120 55.215 55.300 0.057 0.000 1.147 388 M CB 0.854 33.514 32.600 0.099 0.000 1.498 388 M HN -0.365 nan 8.290 nan 0.000 0.461 389 K N 4.424 124.854 120.400 0.049 0.000 2.285 389 K HA 0.507 4.828 4.320 0.002 0.000 0.286 389 K C -0.895 175.746 176.600 0.067 0.000 1.072 389 K CA 0.030 56.344 56.287 0.044 0.000 0.913 389 K CB 0.237 32.755 32.500 0.029 0.000 1.067 389 K HN 0.621 nan 8.250 nan 0.000 0.479 390 L N 1.311 122.574 121.223 0.066 0.000 2.319 390 L HA 0.601 4.942 4.340 0.002 0.000 0.267 390 L C 0.260 177.164 176.870 0.056 0.000 1.011 390 L CA -1.204 53.687 54.840 0.084 0.000 0.818 390 L CB 1.905 44.011 42.059 0.080 0.000 1.316 390 L HN 0.577 nan 8.230 nan 0.000 0.432 391 A N 0.320 123.178 122.820 0.063 0.000 2.264 391 A HA 0.289 4.610 4.320 0.002 0.000 0.304 391 A C 0.336 177.933 177.584 0.023 0.000 1.100 391 A CA -0.370 51.691 52.037 0.042 0.000 0.839 391 A CB 0.488 19.517 19.000 0.049 0.000 1.121 391 A HN 0.857 nan 8.150 nan 0.000 0.496 392 D N 0.377 120.786 120.400 0.015 0.000 2.149 392 D HA -0.189 4.452 4.640 0.002 0.000 0.194 392 D C 1.300 177.599 176.300 -0.000 0.000 1.001 392 D CA 2.273 56.276 54.000 0.005 0.000 0.849 392 D CB -0.035 40.769 40.800 0.005 0.000 0.939 392 D HN 0.739 nan 8.370 nan 0.000 0.449 393 D N 0.079 120.483 120.400 0.008 0.000 2.348 393 D HA -0.085 4.555 4.640 0.002 0.000 0.216 393 D C 0.332 176.626 176.300 -0.009 0.000 0.970 393 D CA 0.065 54.068 54.000 0.005 0.000 0.889 393 D CB -0.462 40.349 40.800 0.018 0.000 0.912 393 D HN 0.029 nan 8.370 nan 0.000 0.524 394 V N 1.663 121.567 119.914 -0.017 0.000 2.425 394 V HA 0.029 4.149 4.120 0.002 0.000 0.276 394 V C 0.049 176.071 176.094 -0.120 0.000 1.017 394 V CA 0.010 62.260 62.300 -0.083 0.000 1.062 394 V CB 0.339 32.106 31.823 -0.092 0.000 0.997 394 V HN 0.083 nan 8.190 nan 0.000 0.476 395 D N 4.687 125.003 120.400 -0.140 0.000 2.454 395 D HA 0.323 4.964 4.640 0.002 0.000 0.225 395 D C 0.805 176.994 176.300 -0.185 0.000 1.081 395 D CA -0.328 53.597 54.000 -0.125 0.000 0.864 395 D CB 1.349 42.103 40.800 -0.078 0.000 1.040 395 D HN 0.371 nan 8.370 nan 0.000 0.517 396 L N 2.522 123.632 121.223 -0.188 0.000 2.141 396 L HA -0.038 4.303 4.340 0.002 0.000 0.209 396 L C 2.162 178.955 176.870 -0.127 0.000 1.094 396 L CA 0.693 55.412 54.840 -0.201 0.000 0.763 396 L CB -0.107 41.857 42.059 -0.157 0.000 0.908 396 L HN 0.465 nan 8.230 nan 0.000 0.437 397 E N -0.044 120.103 120.200 -0.089 0.000 2.085 397 E HA -0.302 4.048 4.350 0.002 0.000 0.194 397 E C 2.152 178.716 176.600 -0.060 0.000 0.994 397 E CA 1.445 57.809 56.400 -0.060 0.000 0.801 397 E CB 0.029 29.703 29.700 -0.044 0.000 0.743 397 E HN 0.349 nan 8.360 nan 0.000 0.453 398 Q N 0.618 120.376 119.800 -0.070 0.000 2.050 398 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 398 Q C 2.085 178.046 176.000 -0.067 0.000 0.980 398 Q CA 1.438 57.205 55.803 -0.060 0.000 0.840 398 Q CB -0.239 28.465 28.738 -0.056 0.000 0.898 398 Q HN 0.104 nan 8.270 nan 0.000 0.424 399 V N 0.786 120.640 119.914 -0.102 0.000 2.343 399 V HA -0.253 3.868 4.120 0.002 0.000 0.247 399 V C 2.313 178.353 176.094 -0.090 0.000 1.051 399 V CA 1.693 63.933 62.300 -0.101 0.000 1.036 399 V CB -1.392 30.328 31.823 -0.172 0.000 0.654 399 V HN 0.511 nan 8.190 nan 0.000 0.451 400 A N 0.586 123.358 122.820 -0.079 0.000 1.908 400 A HA -0.266 4.055 4.320 0.002 0.000 0.218 400 A C 2.091 179.652 177.584 -0.038 0.000 1.181 400 A CA 2.248 54.252 52.037 -0.055 0.000 0.627 400 A CB -0.681 18.296 19.000 -0.039 0.000 0.818 400 A HN 0.600 nan 8.150 nan 0.000 0.445 401 N N -0.184 118.496 118.700 -0.033 0.000 2.188 401 N HA -0.104 4.637 4.740 0.002 0.000 0.184 401 N C 1.408 176.910 175.510 -0.013 0.000 1.018 401 N CA 1.370 54.411 53.050 -0.015 0.000 0.858 401 N CB -0.350 38.126 38.487 -0.019 0.000 0.989 401 N HN 0.670 nan 8.380 nan 0.000 0.426 402 E N -0.113 120.067 120.200 -0.035 0.000 2.511 402 E HA -0.009 4.342 4.350 0.002 0.000 0.196 402 E C 0.032 176.593 176.600 -0.064 0.000 1.066 402 E CA 0.398 56.777 56.400 -0.035 0.000 0.871 402 E CB 0.112 29.791 29.700 -0.035 0.000 0.863 402 E HN 0.327 nan 8.360 nan 0.000 0.520 403 T N -1.666 112.820 114.554 -0.113 0.000 3.315 403 T HA 0.133 4.484 4.350 0.002 0.000 0.275 403 T C 0.577 175.302 174.700 0.040 0.000 1.598 403 T CA -0.530 61.400 62.100 -0.283 0.000 1.368 403 T CB 0.282 68.835 68.868 -0.525 0.000 1.079 403 T HN 0.073 nan 8.240 nan 0.000 0.703 404 H N 3.157 122.266 119.070 0.064 0.000 2.267 404 H HA 0.041 4.598 4.556 0.001 0.000 0.297 404 H C 2.231 177.636 175.328 0.128 0.000 1.080 404 H CA 2.299 58.397 56.048 0.083 0.000 1.278 404 H CB -0.535 29.258 29.762 0.051 0.000 1.365 404 H HN 0.579 nan 8.280 nan 0.000 0.489 405 G N -1.356 107.468 108.800 0.041 0.000 2.920 405 G HA2 -0.053 3.908 3.960 0.002 0.000 0.208 405 G HA3 -0.053 3.908 3.960 0.002 0.000 0.208 405 G C -0.367 174.490 174.900 -0.072 0.000 1.159 405 G CA -0.176 44.852 45.100 -0.119 0.000 0.784 405 G HN 0.398 nan 8.290 nan 0.000 0.535 406 H N -0.218 118.800 119.070 -0.087 0.000 2.646 406 H HA 0.402 4.959 4.556 0.002 0.000 0.325 406 H C 0.638 175.931 175.328 -0.057 0.000 1.075 406 H CA -0.359 55.656 56.048 -0.056 0.000 1.421 406 H CB 1.593 31.335 29.762 -0.033 0.000 1.461 406 H HN 0.093 nan 8.280 nan 0.000 0.525 407 V N 0.714 120.640 119.914 0.020 0.000 3.211 407 V HA 0.563 4.684 4.120 0.002 0.000 0.319 407 V C 1.516 177.618 176.094 0.013 0.000 1.096 407 V CA -0.133 62.170 62.300 0.004 0.000 1.029 407 V CB 1.226 33.035 31.823 -0.024 0.000 1.137 407 V HN 0.805 nan 8.190 nan 0.000 0.453 408 G N -0.161 108.641 108.800 0.004 0.000 2.469 408 G HA2 -0.198 3.763 3.960 0.002 0.000 0.219 408 G HA3 -0.198 3.763 3.960 0.002 0.000 0.219 408 G C 1.443 176.313 174.900 -0.050 0.000 1.150 408 G CA 1.426 46.520 45.100 -0.008 0.000 0.763 408 G HN 1.467 nan 8.290 nan 0.000 0.561 409 A N 0.856 123.658 122.820 -0.029 0.000 1.930 409 A HA -0.020 4.301 4.320 0.002 0.000 0.217 409 A C 2.084 179.641 177.584 -0.046 0.000 1.175 409 A CA 1.958 53.974 52.037 -0.036 0.000 0.627 409 A CB -0.290 18.698 19.000 -0.019 0.000 0.815 409 A HN 0.300 nan 8.150 nan 0.000 0.443 410 D N 0.158 120.539 120.400 -0.033 0.000 2.144 410 D HA -0.092 4.548 4.640 0.002 0.000 0.200 410 D C 1.958 178.295 176.300 0.062 0.000 0.978 410 D CA 1.018 55.015 54.000 -0.005 0.000 0.833 410 D CB -0.255 40.504 40.800 -0.069 0.000 0.961 410 D HN 0.459 nan 8.370 nan 0.000 0.470 411 L N 0.798 122.037 121.223 0.028 0.000 2.072 411 L HA -0.076 4.265 4.340 0.002 0.000 0.205 411 L C 2.628 179.409 176.870 -0.149 0.000 1.079 411 L CA 0.856 55.686 54.840 -0.016 0.000 0.752 411 L CB -0.409 41.629 42.059 -0.035 0.000 0.906 411 L HN -0.046 nan 8.230 nan 0.000 0.436 412 A N 0.289 122.907 122.820 -0.336 0.000 1.908 412 A HA -0.202 4.119 4.320 0.002 0.000 0.218 412 A C 2.528 180.037 177.584 -0.125 0.000 1.181 412 A CA 1.891 53.650 52.037 -0.463 0.000 0.627 412 A CB -0.695 18.055 19.000 -0.417 0.000 0.818 412 A HN 0.401 nan 8.150 nan 0.000 0.445 413 A N -0.639 122.142 122.820 -0.065 0.000 1.898 413 A HA 0.003 4.324 4.320 0.002 0.000 0.216 413 A C 2.153 179.733 177.584 -0.006 0.000 1.181 413 A CA 1.584 53.610 52.037 -0.018 0.000 0.620 413 A CB -0.627 18.365 19.000 -0.014 0.000 0.819 413 A HN 0.689 nan 8.150 nan 0.000 0.442 414 L N -0.295 120.935 121.223 0.010 0.000 2.042 414 L HA -0.217 4.124 4.340 0.002 0.000 0.210 414 L C 2.463 179.318 176.870 -0.025 0.000 1.076 414 L CA 2.357 57.209 54.840 0.021 0.000 0.749 414 L CB -0.589 41.516 42.059 0.077 0.000 0.893 414 L HN 0.458 nan 8.230 nan 0.000 0.432 415 C N -1.646 117.659 119.300 0.008 0.000 2.440 415 C HA -0.117 4.344 4.460 0.002 0.000 0.278 415 C C 3.152 178.111 174.990 -0.052 0.000 1.295 415 C CA 1.138 60.159 59.018 0.005 0.000 1.738 415 C CB -0.950 26.869 27.740 0.132 0.000 1.987 415 C HN 0.691 nan 8.230 nan 0.000 0.492 416 S N -0.040 115.654 115.700 -0.011 0.000 2.368 416 S HA -0.137 4.334 4.470 0.002 0.000 0.224 416 S C 1.976 176.565 174.600 -0.018 0.000 1.029 416 S CA 1.281 59.480 58.200 -0.003 0.000 0.988 416 S CB -0.251 62.959 63.200 0.017 0.000 0.838 416 S HN 0.570 nan 8.310 nan 0.000 0.462 417 E N 0.916 121.110 120.200 -0.010 0.000 2.107 417 E HA -0.003 4.348 4.350 0.002 0.000 0.191 417 E C 2.294 178.914 176.600 0.033 0.000 0.982 417 E CA 0.897 57.328 56.400 0.052 0.000 0.809 417 E CB -0.442 29.312 29.700 0.089 0.000 0.756 417 E HN 0.530 nan 8.360 nan 0.000 0.459 418 A N 1.608 124.333 122.820 -0.158 0.000 1.883 418 A HA -0.176 4.145 4.320 0.002 0.000 0.217 418 A C 2.429 179.863 177.584 -0.251 0.000 1.186 418 A CA 2.293 54.104 52.037 -0.377 0.000 0.624 418 A CB -0.647 17.641 19.000 -1.187 0.000 0.822 418 A HN 0.279 nan 8.150 nan 0.000 0.444 419 A N -0.813 121.892 122.820 -0.191 0.000 1.933 419 A HA -0.012 4.308 4.320 0.002 0.000 0.218 419 A C 2.210 179.753 177.584 -0.069 0.000 1.175 419 A CA 1.447 53.425 52.037 -0.099 0.000 0.628 419 A CB -0.557 18.411 19.000 -0.053 0.000 0.814 419 A HN 0.517 nan 8.150 nan 0.000 0.444 420 L N -1.085 120.107 121.223 -0.052 0.000 2.083 420 L HA -0.223 4.118 4.340 0.002 0.000 0.209 420 L C 2.781 179.590 176.870 -0.101 0.000 1.083 420 L CA 1.857 56.668 54.840 -0.047 0.000 0.752 420 L CB -0.199 41.857 42.059 -0.005 0.000 0.899 420 L HN 0.483 nan 8.230 nan 0.000 0.433 421 Q N -0.273 119.454 119.800 -0.123 0.000 2.084 421 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 421 Q C 2.083 177.979 176.000 -0.174 0.000 0.978 421 Q CA 2.052 57.715 55.803 -0.234 0.000 0.844 421 Q CB -0.250 28.362 28.738 -0.210 0.000 0.898 421 Q HN 0.538 nan 8.270 nan 0.000 0.426 422 A N -0.259 122.494 122.820 -0.111 0.000 1.969 422 A HA -0.103 4.218 4.320 0.002 0.000 0.218 422 A C 2.073 179.614 177.584 -0.072 0.000 1.169 422 A CA 1.200 53.191 52.037 -0.076 0.000 0.635 422 A CB -0.586 18.387 19.000 -0.045 0.000 0.810 422 A HN 0.468 nan 8.150 nan 0.000 0.445 423 I N -1.206 119.319 120.570 -0.074 0.000 2.252 423 I HA -0.214 3.957 4.170 0.002 0.000 0.245 423 I C 2.743 178.811 176.117 -0.081 0.000 1.102 423 I CA 1.080 62.341 61.300 -0.064 0.000 1.385 423 I CB -0.229 37.739 38.000 -0.053 0.000 1.064 423 I HN 0.268 nan 8.210 nan 0.000 0.414 424 R N 0.723 121.153 120.500 -0.117 0.000 2.096 424 R HA -0.162 4.179 4.340 0.002 0.000 0.235 424 R C 2.181 178.406 176.300 -0.125 0.000 1.127 424 R CA 1.253 57.270 56.100 -0.139 0.000 0.968 424 R CB -0.115 30.055 30.300 -0.217 0.000 0.861 424 R HN 0.278 nan 8.270 nan 0.000 0.440 425 K N -0.098 120.228 120.400 -0.122 0.000 2.280 425 K HA -0.140 4.181 4.320 0.002 0.000 0.202 425 K C 1.446 178.007 176.600 -0.066 0.000 1.047 425 K CA 0.998 57.228 56.287 -0.095 0.000 0.942 425 K CB 0.121 32.572 32.500 -0.083 0.000 0.739 425 K HN -0.138 nan 8.250 nan 0.000 0.457 426 K N -0.185 120.179 120.400 -0.060 0.000 2.373 426 K HA 0.176 4.497 4.320 0.002 0.000 0.202 426 K C 1.331 177.905 176.600 -0.043 0.000 1.025 426 K CA -0.021 56.239 56.287 -0.044 0.000 1.115 426 K CB 0.343 32.821 32.500 -0.037 0.000 0.858 426 K HN -0.078 nan 8.250 nan 0.000 0.525 427 M N 1.622 121.191 119.600 -0.052 0.000 2.080 427 M HA -0.200 4.281 4.480 0.002 0.000 0.260 427 M C 1.070 177.348 176.300 -0.037 0.000 1.068 427 M CA 1.803 57.075 55.300 -0.047 0.000 1.109 427 M CB -0.823 31.743 32.600 -0.056 0.000 1.342 427 M HN 0.314 nan 8.290 nan 0.000 0.405 428 D N -0.428 119.951 120.400 -0.036 0.000 2.263 428 D HA -0.171 4.470 4.640 0.002 0.000 0.208 428 D C 1.616 177.902 176.300 -0.024 0.000 0.971 428 D CA 1.050 55.033 54.000 -0.028 0.000 0.867 428 D CB -0.512 40.272 40.800 -0.027 0.000 0.929 428 D HN 0.343 nan 8.370 nan 0.000 0.492 429 L N -0.018 121.191 121.223 -0.024 0.000 2.591 429 L HA 0.255 4.596 4.340 0.002 0.000 0.228 429 L C 0.786 177.644 176.870 -0.020 0.000 1.133 429 L CA 0.328 55.156 54.840 -0.020 0.000 0.880 429 L CB -0.095 41.952 42.059 -0.019 0.000 1.033 429 L HN -0.052 nan 8.230 nan 0.000 0.450 430 I N -1.177 119.380 120.570 -0.023 0.000 2.569 430 I HA 0.385 4.556 4.170 0.002 0.000 0.296 430 I C -0.938 175.167 176.117 -0.021 0.000 1.028 430 I CA -0.533 60.754 61.300 -0.022 0.000 1.082 430 I CB 2.257 40.242 38.000 -0.025 0.000 1.264 430 I HN -0.161 nan 8.210 nan 0.000 0.429 431 D N 2.902 123.291 120.400 -0.018 0.000 2.671 431 D HA 0.314 4.955 4.640 0.002 0.000 0.232 431 D C 0.141 176.432 176.300 -0.016 0.000 1.114 431 D CA -0.528 53.462 54.000 -0.017 0.000 0.858 431 D CB 2.389 43.180 40.800 -0.015 0.000 1.544 431 D HN 0.287 nan 8.370 nan 0.000 0.471 432 L N 2.092 123.306 121.223 -0.016 0.000 2.456 432 L HA 0.052 4.393 4.340 0.002 0.000 0.224 432 L C 1.382 178.245 176.870 -0.012 0.000 1.148 432 L CA 1.575 56.407 54.840 -0.014 0.000 0.825 432 L CB -0.145 41.905 42.059 -0.014 0.000 0.937 432 L HN 0.421 nan 8.230 nan 0.000 0.450 433 E N -0.384 119.809 120.200 -0.012 0.000 2.162 433 E HA 0.019 4.370 4.350 0.002 0.000 0.193 433 E C 0.165 176.759 176.600 -0.010 0.000 0.953 433 E CA 0.218 56.612 56.400 -0.010 0.000 0.849 433 E CB -0.372 29.322 29.700 -0.010 0.000 0.810 433 E HN 0.615 nan 8.360 nan 0.000 0.470 434 D N 1.945 122.339 120.400 -0.011 0.000 2.443 434 D HA -0.078 4.563 4.640 0.002 0.000 0.239 434 D C 0.865 177.158 176.300 -0.011 0.000 1.136 434 D CA 0.064 54.058 54.000 -0.010 0.000 0.879 434 D CB 1.626 42.419 40.800 -0.011 0.000 1.195 434 D HN 0.019 nan 8.370 nan 0.000 0.443 435 E N 1.017 121.211 120.200 -0.010 0.000 2.058 435 E HA -0.147 4.204 4.350 0.002 0.000 0.194 435 E C 0.187 176.780 176.600 -0.011 0.000 0.997 435 E CA 1.094 57.487 56.400 -0.010 0.000 0.801 435 E CB 0.264 29.958 29.700 -0.010 0.000 0.746 435 E HN 0.707 nan 8.360 nan 0.000 0.450 436 T N -0.910 113.637 114.554 -0.011 0.000 2.893 436 T HA 0.503 4.854 4.350 0.002 0.000 0.291 436 T C -0.071 174.622 174.700 -0.012 0.000 1.028 436 T CA -1.007 61.086 62.100 -0.012 0.000 0.995 436 T CB 1.767 70.628 68.868 -0.012 0.000 1.051 436 T HN -0.087 nan 8.240 nan 0.000 0.470 437 I N 2.199 122.762 120.570 -0.013 0.000 2.519 437 I HA 0.230 4.401 4.170 0.002 0.000 0.287 437 I C 0.966 177.075 176.117 -0.013 0.000 1.047 437 I CA -0.667 60.625 61.300 -0.014 0.000 1.381 437 I CB 0.777 38.768 38.000 -0.015 0.000 1.417 437 I HN 0.864 nan 8.210 nan 0.000 0.540 438 D N 4.159 124.552 120.400 -0.013 0.000 2.488 438 D HA 0.004 4.645 4.640 0.002 0.000 0.238 438 D C 0.868 177.161 176.300 -0.011 0.000 1.138 438 D CA 0.190 54.183 54.000 -0.012 0.000 0.873 438 D CB 1.435 42.228 40.800 -0.012 0.000 1.183 438 D HN 0.675 nan 8.370 nan 0.000 0.458 439 A N 4.071 126.884 122.820 -0.011 0.000 1.902 439 A HA -0.229 4.092 4.320 0.002 0.000 0.217 439 A C 1.917 179.496 177.584 -0.009 0.000 1.181 439 A CA 1.836 53.867 52.037 -0.010 0.000 0.623 439 A CB -0.374 18.620 19.000 -0.010 0.000 0.818 439 A HN 0.713 nan 8.150 nan 0.000 0.443 440 E N 0.296 120.491 120.200 -0.009 0.000 2.051 440 E HA -0.134 4.217 4.350 0.002 0.000 0.192 440 E C 1.719 178.313 176.600 -0.009 0.000 0.991 440 E CA 1.857 58.252 56.400 -0.008 0.000 0.799 440 E CB -0.624 29.072 29.700 -0.008 0.000 0.748 440 E HN 0.241 nan 8.360 nan 0.000 0.449 441 V N 0.525 120.432 119.914 -0.011 0.000 2.392 441 V HA -0.274 3.847 4.120 0.002 0.000 0.249 441 V C 2.508 178.594 176.094 -0.012 0.000 1.059 441 V CA 2.044 64.337 62.300 -0.012 0.000 1.051 441 V CB -0.565 31.249 31.823 -0.015 0.000 0.658 441 V HN 0.309 nan 8.190 nan 0.000 0.455 442 M N 0.707 120.301 119.600 -0.011 0.000 2.132 442 M HA -0.112 4.369 4.480 0.002 0.000 0.263 442 M C 1.919 178.215 176.300 -0.007 0.000 1.065 442 M CA 1.784 57.078 55.300 -0.010 0.000 1.122 442 M CB -0.566 32.028 32.600 -0.011 0.000 1.365 442 M HN 0.375 nan 8.290 nan 0.000 0.411 443 N N -0.690 118.006 118.700 -0.007 0.000 2.216 443 N HA -0.071 4.670 4.740 0.002 0.000 0.183 443 N C 1.709 177.217 175.510 -0.002 0.000 1.017 443 N CA 1.612 54.660 53.050 -0.004 0.000 0.861 443 N CB -0.866 37.619 38.487 -0.004 0.000 0.986 443 N HN 0.493 nan 8.380 nan 0.000 0.428 444 S N 0.498 116.196 115.700 -0.004 0.000 2.507 444 S HA 0.004 4.475 4.470 0.002 0.000 0.235 444 S C 0.848 175.447 174.600 -0.001 0.000 0.988 444 S CA -0.015 58.184 58.200 -0.003 0.000 0.944 444 S CB -0.647 62.550 63.200 -0.005 0.000 0.762 444 S HN 0.199 nan 8.310 nan 0.000 0.526 445 L N 2.508 123.730 121.223 -0.002 0.000 2.565 445 L HA 0.390 4.731 4.340 0.002 0.000 0.275 445 L C 0.376 177.251 176.870 0.008 0.000 1.137 445 L CA -0.179 54.660 54.840 -0.001 0.000 0.915 445 L CB -0.058 41.998 42.059 -0.005 0.000 1.232 445 L HN 0.386 nan 8.230 nan 0.000 0.473 446 A N 3.963 126.791 122.820 0.014 0.000 2.393 446 A HA 0.691 5.012 4.320 0.002 0.000 0.306 446 A C -0.682 176.926 177.584 0.040 0.000 1.050 446 A CA -0.551 51.504 52.037 0.030 0.000 0.724 446 A CB 1.663 20.681 19.000 0.031 0.000 1.248 446 A HN 0.287 nan 8.150 nan 0.000 0.424 447 V N 2.895 122.851 119.914 0.070 0.000 2.408 447 V HA 0.425 4.546 4.120 0.002 0.000 0.267 447 V C 1.044 177.239 176.094 0.168 0.000 1.047 447 V CA 0.209 62.566 62.300 0.095 0.000 0.937 447 V CB 0.536 32.428 31.823 0.114 0.000 0.999 447 V HN 1.061 nan 8.190 nan 0.000 0.472 448 T N 2.260 116.898 114.554 0.140 0.000 2.881 448 T HA 0.368 4.719 4.350 0.002 0.000 0.278 448 T C 0.949 175.805 174.700 0.260 0.000 0.982 448 T CA -0.542 61.648 62.100 0.149 0.000 0.989 448 T CB 1.169 70.088 68.868 0.084 0.000 1.058 448 T HN 0.402 nan 8.240 nan 0.000 0.529 449 M N 0.748 120.462 119.600 0.190 0.000 2.159 449 M HA -0.004 4.477 4.480 0.002 0.000 0.263 449 M C 1.701 178.135 176.300 0.225 0.000 1.063 449 M CA 1.786 57.205 55.300 0.198 0.000 1.110 449 M CB -1.373 31.274 32.600 0.079 0.000 1.374 449 M HN 0.887 nan 8.290 nan 0.000 0.411 450 D N 0.106 120.599 120.400 0.155 0.000 2.133 450 D HA -0.215 4.426 4.640 0.002 0.000 0.195 450 D C 1.415 177.818 176.300 0.172 0.000 0.997 450 D CA 1.820 55.902 54.000 0.137 0.000 0.840 450 D CB -0.226 40.625 40.800 0.086 0.000 0.947 450 D HN 0.459 nan 8.370 nan 0.000 0.452 451 D N -0.770 119.717 120.400 0.145 0.000 2.123 451 D HA -0.188 4.453 4.640 0.002 0.000 0.196 451 D C 2.090 178.448 176.300 0.096 0.000 0.992 451 D CA 0.782 54.835 54.000 0.089 0.000 0.833 451 D CB -0.530 40.257 40.800 -0.021 0.000 0.954 451 D HN 0.343 nan 8.370 nan 0.000 0.455 452 F N 1.104 121.118 119.950 0.107 0.000 2.171 452 F HA -0.060 4.468 4.527 0.001 0.000 0.300 452 F C 2.660 178.504 175.800 0.073 0.000 1.090 452 F CA 0.914 58.962 58.000 0.081 0.000 1.293 452 F CB -0.093 38.932 39.000 0.042 0.000 1.013 452 F HN -0.192 nan 8.300 nan 0.000 0.486 453 R N -1.413 119.245 120.500 0.264 0.000 2.148 453 R HA -0.218 4.123 4.340 0.002 0.000 0.227 453 R C 2.013 178.397 176.300 0.139 0.000 1.103 453 R CA 1.451 57.649 56.100 0.162 0.000 0.983 453 R CB -0.615 29.764 30.300 0.132 0.000 0.874 453 R HN 0.410 nan 8.270 nan 0.000 0.451 454 W N 0.813 122.131 121.300 0.028 0.000 2.409 454 W HA -0.073 4.589 4.660 0.003 0.000 0.299 454 W C 2.135 178.650 176.519 -0.007 0.000 1.203 454 W CA 1.533 58.879 57.345 0.003 0.000 1.298 454 W CB -0.209 29.242 29.460 -0.015 0.000 1.127 454 W HN 0.052 nan 8.180 nan 0.000 0.528 455 A N 0.119 122.989 122.820 0.083 0.000 1.902 455 A HA -0.188 4.133 4.320 0.002 0.000 0.217 455 A C 2.007 179.517 177.584 -0.122 0.000 1.181 455 A CA 1.792 53.791 52.037 -0.062 0.000 0.623 455 A CB -1.046 17.932 19.000 -0.036 0.000 0.818 455 A HN 0.365 nan 8.150 nan 0.000 0.443 456 L N 0.404 121.600 121.223 -0.044 0.000 2.093 456 L HA -0.173 4.168 4.340 0.002 0.000 0.208 456 L C 3.002 179.814 176.870 -0.097 0.000 1.085 456 L CA 1.540 56.357 54.840 -0.038 0.000 0.755 456 L CB -0.322 41.740 42.059 0.005 0.000 0.904 456 L HN 0.615 nan 8.230 nan 0.000 0.435 457 S N -1.167 114.424 115.700 -0.183 0.000 2.419 457 S HA -0.190 4.281 4.470 0.002 0.000 0.233 457 S C 1.795 176.223 174.600 -0.287 0.000 1.016 457 S CA 0.806 58.868 58.200 -0.230 0.000 0.974 457 S CB -0.169 62.851 63.200 -0.300 0.000 0.786 457 S HN 0.435 nan 8.310 nan 0.000 0.492 458 Q N 0.798 120.362 119.800 -0.393 0.000 2.384 458 Q HA 0.374 4.715 4.340 0.002 0.000 0.207 458 Q C 0.830 176.724 176.000 -0.176 0.000 0.904 458 Q CA 0.037 55.624 55.803 -0.360 0.000 0.933 458 Q CB 0.002 28.393 28.738 -0.577 0.000 1.077 458 Q HN 0.520 nan 8.270 nan 0.000 0.522 459 S N 1.284 116.927 115.700 -0.094 0.000 2.589 459 S HA 0.153 4.624 4.470 0.002 0.000 0.265 459 S C 0.043 174.639 174.600 -0.007 0.000 1.342 459 S CA -0.151 58.061 58.200 0.020 0.000 1.005 459 S CB 0.384 63.713 63.200 0.215 0.000 0.909 459 S HN 0.242 nan 8.310 nan 0.000 0.555 460 N N 1.368 120.028 118.700 -0.066 0.000 2.369 460 N HA 0.380 5.121 4.740 0.002 0.000 0.287 460 N C -2.895 172.458 175.510 -0.260 0.000 1.067 460 N CA -1.203 51.770 53.050 -0.128 0.000 0.888 460 N CB 1.933 40.365 38.487 -0.092 0.000 1.616 460 N HN 0.389 nan 8.380 nan 0.000 0.482 461 P HA 0.135 nan 4.420 nan 0.000 0.274 461 P C -0.030 177.177 177.300 -0.155 0.000 1.246 461 P CA 0.156 63.123 63.100 -0.221 0.000 0.795 461 P CB 0.535 32.165 31.700 -0.116 0.000 1.006 462 S N 0.000 115.616 115.700 -0.141 0.000 2.498 462 S HA 0.000 4.471 4.470 0.002 0.000 0.327 462 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 462 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 462 S HN 0.000 nan 8.310 nan 0.000 0.517