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_E 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 0.004 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 0.004 0.000 0.961 13 S N -1.032 114.672 115.700 0.006 0.000 2.395 13 S HA -0.070 4.401 4.470 0.000 0.000 0.225 13 S C 1.758 176.362 174.600 0.006 0.000 1.027 13 S CA 1.385 59.591 58.200 0.010 0.000 0.965 13 S CB -0.866 62.343 63.200 0.014 0.000 0.812 13 S HN 0.500 nan 8.310 nan 0.000 0.482 14 T N 1.619 116.174 114.554 0.001 0.000 3.139 14 T HA 0.196 4.546 4.350 0.000 0.000 0.267 14 T C 1.624 176.320 174.700 -0.007 0.000 1.164 14 T CA 0.814 62.911 62.100 -0.005 0.000 1.075 14 T CB -0.929 67.935 68.868 -0.007 0.000 0.904 14 T HN 0.576 nan 8.240 nan 0.000 0.540 15 A N 1.059 123.877 122.820 -0.004 0.000 1.986 15 A HA -0.065 4.255 4.320 0.000 0.000 0.220 15 A C 2.153 179.734 177.584 -0.006 0.000 1.171 15 A CA 1.576 53.610 52.037 -0.005 0.000 0.640 15 A CB -0.693 18.304 19.000 -0.005 0.000 0.811 15 A HN 0.731 nan 8.150 nan 0.000 0.451 16 I N -0.969 119.599 120.570 -0.003 0.000 2.394 16 I HA -0.182 3.988 4.170 0.000 0.000 0.251 16 I C 1.885 177.997 176.117 -0.009 0.000 1.136 16 I CA 1.191 62.491 61.300 0.000 0.000 1.425 16 I CB -0.021 37.987 38.000 0.014 0.000 1.079 16 I HN 0.322 nan 8.210 nan 0.000 0.425 17 L N 0.508 121.718 121.223 -0.021 0.000 2.313 17 L HA -0.029 4.312 4.340 0.000 0.000 0.214 17 L C 1.252 178.111 176.870 -0.018 0.000 1.119 17 L CA 0.262 55.082 54.840 -0.034 0.000 0.809 17 L CB -0.478 41.552 42.059 -0.048 0.000 0.933 17 L HN 0.095 nan 8.230 nan 0.000 0.449 18 K N 1.236 121.630 120.400 -0.010 0.000 2.489 18 K HA -0.107 4.213 4.320 0.000 0.000 0.278 18 K C 1.336 177.936 176.600 -0.000 0.000 1.000 18 K CA -0.073 56.211 56.287 -0.005 0.000 1.012 18 K CB 0.686 33.183 32.500 -0.005 0.000 0.903 18 K HN 0.073 nan 8.250 nan 0.000 0.485 19 Q N 3.733 123.535 119.800 0.002 0.000 2.245 19 Q HA -0.079 4.262 4.340 0.000 0.000 0.201 19 Q C -0.622 175.382 176.000 0.007 0.000 0.955 19 Q CA 0.950 56.757 55.803 0.008 0.000 0.870 19 Q CB -0.168 28.576 28.738 0.010 0.000 0.945 19 Q HN 0.598 nan 8.270 nan 0.000 0.461 20 K N 1.616 122.018 120.400 0.003 0.000 7.323 20 K HA -0.098 4.222 4.320 0.000 0.000 0.689 20 K C -1.068 175.534 176.600 0.002 0.000 2.565 20 K CA 0.612 56.900 56.287 0.001 0.000 1.883 20 K CB -0.338 32.162 32.500 -0.000 0.000 1.982 20 K HN 0.350 nan 8.250 nan 0.000 0.295 21 N N 3.999 122.699 118.700 0.000 0.000 2.470 21 N HA 0.177 4.917 4.740 0.000 0.000 0.268 21 N C -0.271 175.239 175.510 -0.001 0.000 1.136 21 N CA -0.033 53.017 53.050 0.000 0.000 0.961 21 N CB 0.677 39.164 38.487 -0.000 0.000 1.067 21 N HN 0.280 nan 8.380 nan 0.000 0.468 22 R N 2.087 122.587 120.500 0.000 0.000 2.807 22 R HA 0.384 4.724 4.340 0.000 0.000 0.276 22 R C -1.526 174.773 176.300 -0.002 0.000 0.979 22 R CA -1.521 54.578 56.100 -0.001 0.000 0.928 22 R CB 0.986 31.286 30.300 0.001 0.000 1.191 22 R HN 0.252 nan 8.270 nan 0.000 0.471 23 P HA -0.219 nan 4.420 nan 0.000 0.217 23 P C 0.597 177.893 177.300 -0.006 0.000 1.158 23 P CA 1.638 64.734 63.100 -0.006 0.000 0.887 23 P CB 0.111 31.806 31.700 -0.008 0.000 0.792 24 N N -1.205 117.491 118.700 -0.007 0.000 2.336 24 N HA -0.034 4.706 4.740 0.000 0.000 0.189 24 N C 0.561 176.069 175.510 -0.004 0.000 1.113 24 N CA -0.035 53.010 53.050 -0.009 0.000 0.858 24 N CB -0.035 38.444 38.487 -0.012 0.000 0.970 24 N HN 0.094 nan 8.380 nan 0.000 0.471 25 R N 0.985 121.484 120.500 -0.001 0.000 2.205 25 R HA 0.423 4.763 4.340 0.000 0.000 0.342 25 R C -0.830 175.471 176.300 0.002 0.000 1.058 25 R CA -0.224 55.877 56.100 0.002 0.000 0.904 25 R CB 0.537 30.840 30.300 0.005 0.000 1.089 25 R HN 0.146 nan 8.270 nan 0.000 0.471 26 L N 4.703 125.927 121.223 0.002 0.000 2.354 26 L HA 0.543 4.883 4.340 0.000 0.000 0.269 26 L C -0.256 176.616 176.870 0.003 0.000 1.005 26 L CA -1.020 53.820 54.840 0.002 0.000 0.819 26 L CB 2.221 44.280 42.059 -0.000 0.000 1.311 26 L HN 0.443 nan 8.230 nan 0.000 0.423 27 I N 2.130 122.702 120.570 0.004 0.000 2.474 27 I HA 0.165 4.335 4.170 0.000 0.000 0.287 27 I C 0.143 176.263 176.117 0.005 0.000 1.048 27 I CA -0.740 60.562 61.300 0.005 0.000 1.383 27 I CB 1.413 39.415 38.000 0.004 0.000 1.412 27 I HN 0.290 nan 8.210 nan 0.000 0.531 28 V N 2.165 122.082 119.914 0.006 0.000 2.455 28 V HA 0.389 4.510 4.120 0.000 0.000 0.273 28 V C -0.353 175.745 176.094 0.006 0.000 1.045 28 V CA -0.281 62.023 62.300 0.006 0.000 0.976 28 V CB 1.003 32.831 31.823 0.007 0.000 0.993 28 V HN 0.625 nan 8.190 nan 0.000 0.475 29 D N 2.639 123.043 120.400 0.006 0.000 2.340 29 D HA 0.370 5.010 4.640 0.000 0.000 0.243 29 D C -0.294 176.011 176.300 0.008 0.000 0.988 29 D CA -0.605 53.399 54.000 0.007 0.000 0.959 29 D CB 2.260 43.064 40.800 0.006 0.000 1.226 29 D HN 0.866 nan 8.370 nan 0.000 0.509 30 E N 0.211 120.416 120.200 0.008 0.000 2.413 30 E HA 0.401 4.751 4.350 0.000 0.000 0.263 30 E C -1.026 175.580 176.600 0.010 0.000 1.015 30 E CA -0.322 56.084 56.400 0.010 0.000 0.916 30 E CB 0.726 30.431 29.700 0.009 0.000 0.947 30 E HN 0.354 nan 8.360 nan 0.000 0.440 31 A N 4.427 127.255 122.820 0.013 0.000 2.354 31 A HA 0.343 4.663 4.320 0.000 0.000 0.269 31 A C 1.121 178.713 177.584 0.012 0.000 1.109 31 A CA -0.003 52.042 52.037 0.013 0.000 0.800 31 A CB -0.074 18.936 19.000 0.016 0.000 1.045 31 A HN 0.804 nan 8.150 nan 0.000 0.489 32 I N 0.366 120.943 120.570 0.011 0.000 2.400 32 I HA 0.067 4.237 4.170 0.000 0.000 0.248 32 I C 0.773 176.897 176.117 0.011 0.000 1.109 32 I CA 0.505 61.811 61.300 0.010 0.000 1.425 32 I CB -0.150 37.855 38.000 0.008 0.000 1.094 32 I HN 0.491 nan 8.210 nan 0.000 0.425 33 N N 2.534 121.241 118.700 0.011 0.000 2.402 33 N HA 0.052 4.792 4.740 0.000 0.000 0.252 33 N C -0.212 175.309 175.510 0.017 0.000 1.118 33 N CA 0.271 53.328 53.050 0.012 0.000 0.945 33 N CB 0.806 39.299 38.487 0.009 0.000 1.147 33 N HN 0.324 nan 8.380 nan 0.000 0.495 34 E N 1.330 121.543 120.200 0.022 0.000 2.335 34 E HA 0.034 4.385 4.350 0.000 0.000 0.191 34 E C -0.855 175.771 176.600 0.043 0.000 1.077 34 E CA -0.234 56.185 56.400 0.031 0.000 1.010 34 E CB 0.102 29.821 29.700 0.032 0.000 1.141 34 E HN 0.531 nan 8.360 nan 0.000 0.452 35 D N -0.432 119.988 120.400 0.033 0.000 2.345 35 D HA 0.047 4.687 4.640 0.000 0.000 0.247 35 D C 0.854 177.185 176.300 0.052 0.000 1.108 35 D CA -0.084 53.938 54.000 0.036 0.000 0.894 35 D CB 0.860 41.658 40.800 -0.003 0.000 1.203 35 D HN -0.102 nan 8.370 nan 0.000 0.430 36 N N 1.025 119.783 118.700 0.095 0.000 2.381 36 N HA -0.095 4.645 4.740 0.000 0.000 0.182 36 N C 0.870 176.417 175.510 0.061 0.000 1.025 36 N CA 0.558 53.679 53.050 0.119 0.000 0.888 36 N CB 0.099 38.730 38.487 0.241 0.000 0.965 36 N HN 0.199 nan 8.380 nan 0.000 0.438 37 S N -0.378 115.326 115.700 0.007 0.000 2.556 37 S HA 0.156 4.626 4.470 0.000 0.000 0.216 37 S C 0.408 175.002 174.600 -0.010 0.000 0.970 37 S CA -0.297 57.894 58.200 -0.016 0.000 0.912 37 S CB 0.700 63.864 63.200 -0.060 0.000 0.790 37 S HN 0.021 nan 8.310 nan 0.000 0.504 38 V N 2.695 122.609 119.914 0.000 0.000 2.513 38 V HA 0.695 4.815 4.120 0.000 0.000 0.299 38 V C -0.890 175.207 176.094 0.004 0.000 1.035 38 V CA -0.617 61.683 62.300 -0.000 0.000 0.889 38 V CB 1.767 33.589 31.823 -0.001 0.000 0.988 38 V HN 0.157 nan 8.190 nan 0.000 0.440 39 V N 3.290 123.204 119.914 -0.000 0.000 2.735 39 V HA 0.800 4.920 4.120 0.000 0.000 0.310 39 V C -0.311 175.783 176.094 0.001 0.000 1.061 39 V CA -0.463 61.838 62.300 0.001 0.000 0.913 39 V CB 1.887 33.708 31.823 -0.004 0.000 1.005 39 V HN 0.757 nan 8.190 nan 0.000 0.428 40 S N 4.479 120.181 115.700 0.003 0.000 2.472 40 S HA 0.875 5.345 4.470 0.000 0.000 0.303 40 S C -0.590 174.012 174.600 0.004 0.000 1.099 40 S CA -0.597 57.606 58.200 0.005 0.000 1.077 40 S CB 1.231 64.434 63.200 0.006 0.000 1.031 40 S HN 0.715 nan 8.310 nan 0.000 0.487 41 L N 1.831 123.057 121.223 0.005 0.000 2.393 41 L HA 0.552 4.892 4.340 0.000 0.000 0.260 41 L C 0.334 177.209 176.870 0.008 0.000 1.002 41 L CA -0.938 53.905 54.840 0.005 0.000 0.818 41 L CB 2.259 44.319 42.059 0.003 0.000 1.369 41 L HN 0.744 nan 8.230 nan 0.000 0.412 42 S N 0.211 115.915 115.700 0.007 0.000 2.568 42 S HA -0.002 4.468 4.470 0.000 0.000 0.282 42 S C 0.644 175.251 174.600 0.011 0.000 1.338 42 S CA -0.163 58.042 58.200 0.008 0.000 1.045 42 S CB 1.505 64.709 63.200 0.007 0.000 0.873 42 S HN 0.700 nan 8.310 nan 0.000 0.516 43 Q N 2.508 122.316 119.800 0.013 0.000 2.096 43 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 43 Q C -0.956 175.056 176.000 0.019 0.000 0.982 43 Q CA 2.040 57.854 55.803 0.019 0.000 0.850 43 Q CB -1.642 27.106 28.738 0.018 0.000 0.901 43 Q HN 0.709 nan 8.270 nan 0.000 0.422 44 P HA -0.129 nan 4.420 nan 0.000 0.216 44 P C 0.659 177.966 177.300 0.012 0.000 1.150 44 P CA 1.478 64.586 63.100 0.013 0.000 0.837 44 P CB 0.009 31.715 31.700 0.010 0.000 0.786 45 K N -0.607 119.799 120.400 0.009 0.000 2.155 45 K HA 0.036 4.356 4.320 0.000 0.000 0.203 45 K C 2.000 178.603 176.600 0.004 0.000 1.052 45 K CA 1.286 57.576 56.287 0.005 0.000 0.948 45 K CB -0.830 31.672 32.500 0.002 0.000 0.728 45 K HN 0.036 nan 8.250 nan 0.000 0.448 46 M N 0.412 120.019 119.600 0.011 0.000 2.175 46 M HA -0.136 4.344 4.480 0.000 0.000 0.264 46 M C 1.012 177.325 176.300 0.022 0.000 1.063 46 M CA 1.459 56.769 55.300 0.015 0.000 1.119 46 M CB -0.165 32.455 32.600 0.032 0.000 1.377 46 M HN 0.096 nan 8.290 nan 0.000 0.415 47 D N 0.043 120.463 120.400 0.033 0.000 2.183 47 D HA -0.137 4.503 4.640 0.000 0.000 0.203 47 D C 1.783 178.095 176.300 0.019 0.000 0.969 47 D CA 0.990 55.016 54.000 0.043 0.000 0.842 47 D CB -0.221 40.606 40.800 0.045 0.000 0.957 47 D HN 0.452 nan 8.370 nan 0.000 0.484 48 E N 0.277 120.482 120.200 0.008 0.000 2.150 48 E HA -0.074 4.276 4.350 0.000 0.000 0.193 48 E C 1.589 178.181 176.600 -0.014 0.000 0.985 48 E CA 0.435 56.835 56.400 -0.001 0.000 0.814 48 E CB 0.157 29.857 29.700 -0.001 0.000 0.752 48 E HN 0.247 nan 8.360 nan 0.000 0.466 49 L N 0.398 121.607 121.223 -0.023 0.000 2.628 49 L HA 0.129 4.469 4.340 0.000 0.000 0.229 49 L C 0.052 176.874 176.870 -0.079 0.000 1.137 49 L CA -0.035 54.779 54.840 -0.043 0.000 0.909 49 L CB 0.160 42.194 42.059 -0.040 0.000 1.137 49 L HN 0.024 nan 8.230 nan 0.000 0.470 50 Q N 1.033 120.785 119.800 -0.080 0.000 2.439 50 Q HA -0.185 4.155 4.340 0.000 0.000 0.325 50 Q C -0.667 175.150 176.000 -0.305 0.000 1.372 50 Q CA 0.569 56.276 55.803 -0.159 0.000 0.909 50 Q CB -1.346 27.296 28.738 -0.161 0.000 1.167 50 Q HN 0.464 nan 8.270 nan 0.000 0.418 51 L N 1.287 122.396 121.223 -0.190 0.000 2.295 51 L HA 0.480 4.820 4.340 0.000 0.000 0.281 51 L C 0.266 177.119 176.870 -0.028 0.000 1.018 51 L CA -0.536 54.196 54.840 -0.180 0.000 0.841 51 L CB 0.592 42.602 42.059 -0.081 0.000 1.218 51 L HN 0.146 nan 8.230 nan 0.000 0.424 52 F N 1.688 121.630 119.950 -0.014 0.000 2.440 52 F HA 0.294 4.822 4.527 0.000 0.000 0.323 52 F C 1.206 176.996 175.800 -0.016 0.000 1.192 52 F CA -0.897 57.095 58.000 -0.014 0.000 1.252 52 F CB 0.482 39.473 39.000 -0.015 0.000 1.214 52 F HN 0.427 nan 8.300 nan 0.000 0.578 53 R N 0.610 121.229 120.500 0.199 0.000 2.570 53 R HA 0.178 4.518 4.340 0.000 0.000 0.277 53 R C 0.878 177.225 176.300 0.079 0.000 1.039 53 R CA 1.008 57.165 56.100 0.095 0.000 1.065 53 R CB 0.125 30.459 30.300 0.057 0.000 0.964 53 R HN 0.958 nan 8.270 nan 0.000 0.428 54 G N 2.952 111.778 108.800 0.044 0.000 2.153 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 54 G C -0.439 174.473 174.900 0.020 0.000 0.994 54 G CA 0.277 45.393 45.100 0.026 0.000 0.698 54 G HN 0.645 nan 8.290 nan 0.000 0.521 55 D N 1.244 121.658 120.400 0.023 0.000 2.345 55 D HA 0.455 5.095 4.640 0.000 0.000 0.247 55 D C 1.239 177.519 176.300 -0.032 0.000 1.108 55 D CA 0.798 54.795 54.000 -0.005 0.000 0.894 55 D CB 0.957 41.742 40.800 -0.025 0.000 1.203 55 D HN 0.377 nan 8.370 nan 0.000 0.430 56 T N -1.114 113.410 114.554 -0.050 0.000 2.834 56 T HA 0.410 4.761 4.350 0.000 0.000 0.298 56 T C 0.440 175.087 174.700 -0.088 0.000 0.966 56 T CA -0.816 61.242 62.100 -0.070 0.000 1.141 56 T CB 0.389 69.207 68.868 -0.084 0.000 0.905 56 T HN 0.192 nan 8.240 nan 0.000 0.535 57 V N 1.272 121.128 119.914 -0.096 0.000 2.864 57 V HA 0.816 4.936 4.120 0.000 0.000 0.314 57 V C -0.676 175.333 176.094 -0.141 0.000 1.073 57 V CA -1.495 60.743 62.300 -0.103 0.000 0.956 57 V CB 1.701 33.481 31.823 -0.072 0.000 1.023 57 V HN 0.821 nan 8.190 nan 0.000 0.435 58 L N 3.983 125.121 121.223 -0.142 0.000 2.287 58 L HA 0.669 5.009 4.340 0.000 0.000 0.287 58 L C -0.701 176.115 176.870 -0.090 0.000 1.022 58 L CA -0.217 54.528 54.840 -0.160 0.000 0.814 58 L CB 0.905 42.852 42.059 -0.187 0.000 1.217 58 L HN 0.739 nan 8.230 nan 0.000 0.420 59 L N 5.308 126.486 121.223 -0.074 0.000 2.307 59 L HA 0.543 4.883 4.340 0.000 0.000 0.284 59 L C -0.196 176.660 176.870 -0.023 0.000 1.023 59 L CA -0.661 54.156 54.840 -0.038 0.000 0.810 59 L CB 1.366 43.409 42.059 -0.027 0.000 1.231 59 L HN 0.529 nan 8.230 nan 0.000 0.423 60 K N 1.531 121.926 120.400 -0.009 0.000 2.274 60 K HA 0.582 4.902 4.320 0.000 0.000 0.262 60 K C 0.184 176.790 176.600 0.010 0.000 0.961 60 K CA -0.379 55.911 56.287 0.005 0.000 0.833 60 K CB 2.239 34.747 32.500 0.013 0.000 1.102 60 K HN 0.750 nan 8.250 nan 0.000 0.436 61 G N 2.270 111.077 108.800 0.012 0.000 2.945 61 G HA2 0.305 4.266 3.960 0.000 0.000 0.156 61 G HA3 0.305 4.266 3.960 0.000 0.000 0.156 61 G C -0.686 174.223 174.900 0.015 0.000 1.375 61 G CA -0.392 44.715 45.100 0.012 0.000 1.039 61 G HN 0.390 nan 8.290 nan 0.000 0.586 62 K N -0.240 120.165 120.400 0.009 0.000 2.106 62 K HA 0.423 4.743 4.320 0.000 0.000 0.246 62 K C -0.385 176.205 176.600 -0.016 0.000 0.987 62 K CA -0.486 55.803 56.287 0.004 0.000 0.904 62 K CB 1.193 33.694 32.500 0.001 0.000 1.071 62 K HN 0.352 nan 8.250 nan 0.000 0.453 63 K N 1.188 121.565 120.400 -0.039 0.000 3.071 63 K HA -0.274 4.046 4.320 0.000 0.000 0.262 63 K C -0.319 176.248 176.600 -0.054 0.000 0.977 63 K CA 0.914 57.153 56.287 -0.081 0.000 0.721 63 K CB -1.154 31.286 32.500 -0.099 0.000 1.293 63 K HN 0.758 nan 8.250 nan 0.000 0.475 64 R N -1.081 119.405 120.500 -0.024 0.000 3.875 64 R HA -0.202 4.138 4.340 0.000 0.000 0.321 64 R C -0.866 175.439 176.300 0.009 0.000 1.196 64 R CA 1.224 57.322 56.100 -0.003 0.000 0.868 64 R CB -0.632 29.660 30.300 -0.013 0.000 1.333 64 R HN 0.283 nan 8.270 nan 0.000 0.522 65 R N 1.022 121.527 120.500 0.007 0.000 2.457 65 R HA 0.418 4.758 4.340 0.000 0.000 0.284 65 R C -0.138 176.178 176.300 0.026 0.000 1.024 65 R CA -0.226 55.884 56.100 0.017 0.000 1.025 65 R CB 1.095 31.401 30.300 0.011 0.000 1.063 65 R HN 0.393 nan 8.270 nan 0.000 0.493 66 E N -0.158 120.064 120.200 0.037 0.000 2.393 66 E HA 0.712 5.062 4.350 0.000 0.000 0.273 66 E C -1.379 175.238 176.600 0.028 0.000 0.918 66 E CA -0.950 55.468 56.400 0.030 0.000 0.773 66 E CB 2.569 32.297 29.700 0.046 0.000 1.275 66 E HN 0.626 nan 8.360 nan 0.000 0.451 67 A N 0.844 123.661 122.820 -0.004 0.000 2.488 67 A HA 0.555 4.875 4.320 0.000 0.000 0.298 67 A C -1.084 176.459 177.584 -0.069 0.000 1.044 67 A CA -0.770 51.263 52.037 -0.008 0.000 0.693 67 A CB 1.222 20.229 19.000 0.011 0.000 1.272 67 A HN 0.364 nan 8.150 nan 0.000 0.402 68 V N -0.605 119.261 119.914 -0.081 0.000 2.350 68 V HA 0.710 4.830 4.120 0.000 0.000 0.276 68 V C -0.019 176.035 176.094 -0.067 0.000 1.028 68 V CA -0.713 61.507 62.300 -0.133 0.000 0.860 68 V CB -0.102 31.591 31.823 -0.216 0.000 0.990 68 V HN 0.926 nan 8.190 nan 0.000 0.453 69 C N 4.522 123.782 119.300 -0.067 0.000 2.913 69 C HA 0.713 5.173 4.460 0.000 0.000 0.322 69 C C -0.041 174.923 174.990 -0.042 0.000 1.292 69 C CA -0.729 58.265 59.018 -0.039 0.000 1.649 69 C CB 1.930 29.654 27.740 -0.025 0.000 2.139 69 C HN 0.985 nan 8.230 nan 0.000 0.475 70 I N 1.311 121.865 120.570 -0.026 0.000 2.354 70 I HA 0.480 4.651 4.170 0.000 0.000 0.292 70 I C -0.396 175.713 176.117 -0.013 0.000 0.989 70 I CA -0.089 61.199 61.300 -0.021 0.000 1.188 70 I CB 1.071 39.064 38.000 -0.011 0.000 1.342 70 I HN 0.429 nan 8.210 nan 0.000 0.457 71 V N 8.492 128.399 119.914 -0.012 0.000 2.465 71 V HA 0.519 4.639 4.120 0.000 0.000 0.279 71 V C -0.419 175.680 176.094 0.008 0.000 1.045 71 V CA -0.218 62.079 62.300 -0.005 0.000 0.938 71 V CB 1.293 33.109 31.823 -0.012 0.000 0.986 71 V HN 0.570 nan 8.190 nan 0.000 0.467 72 L N 5.185 126.413 121.223 0.008 0.000 2.333 72 L HA 0.632 4.972 4.340 0.000 0.000 0.263 72 L C -0.030 176.849 176.870 0.014 0.000 1.014 72 L CA -0.759 54.089 54.840 0.013 0.000 0.820 72 L CB 2.622 44.687 42.059 0.009 0.000 1.352 72 L HN 0.687 nan 8.230 nan 0.000 0.421 73 S N -0.710 114.999 115.700 0.017 0.000 2.513 73 S HA 0.483 4.953 4.470 0.000 0.000 0.276 73 S C -0.873 173.734 174.600 0.011 0.000 1.254 73 S CA -0.651 57.558 58.200 0.015 0.000 1.053 73 S CB 1.554 64.766 63.200 0.019 0.000 0.958 73 S HN 0.568 nan 8.310 nan 0.000 0.491 74 D N 0.633 121.039 120.400 0.010 0.000 2.780 74 D HA 0.414 5.054 4.640 0.000 0.000 0.242 74 D C -0.480 175.824 176.300 0.007 0.000 1.135 74 D CA -0.618 53.387 54.000 0.008 0.000 0.859 74 D CB 2.144 42.948 40.800 0.007 0.000 1.530 74 D HN 0.445 nan 8.370 nan 0.000 0.493 75 D N 0.426 120.829 120.400 0.006 0.000 2.277 75 D HA -0.021 4.619 4.640 0.000 0.000 0.209 75 D C 1.604 177.907 176.300 0.005 0.000 0.970 75 D CA 0.583 54.586 54.000 0.006 0.000 0.874 75 D CB 0.205 41.008 40.800 0.005 0.000 0.982 75 D HN 0.402 nan 8.370 nan 0.000 0.504 76 T N -0.548 114.009 114.554 0.005 0.000 3.007 76 T HA -0.094 4.257 4.350 0.000 0.000 0.270 76 T C 0.840 175.543 174.700 0.005 0.000 1.107 76 T CA 0.302 62.405 62.100 0.005 0.000 1.118 76 T CB -0.510 68.361 68.868 0.005 0.000 0.889 76 T HN 0.208 nan 8.240 nan 0.000 0.506 77 C N 2.658 121.961 119.300 0.005 0.000 2.593 77 C HA 0.619 5.079 4.460 0.000 0.000 0.409 77 C C 0.938 175.930 174.990 0.005 0.000 1.304 77 C CA -0.860 58.161 59.018 0.005 0.000 2.007 77 C CB -0.367 27.377 27.740 0.005 0.000 2.614 77 C HN 0.515 nan 8.230 nan 0.000 0.585 78 S N 4.089 119.792 115.700 0.004 0.000 2.600 78 S HA 0.064 4.534 4.470 0.000 0.000 0.265 78 S C 0.885 175.488 174.600 0.004 0.000 1.325 78 S CA -0.307 57.895 58.200 0.004 0.000 1.002 78 S CB 0.769 63.971 63.200 0.003 0.000 0.921 78 S HN 0.878 nan 8.310 nan 0.000 0.554 79 D N 1.669 122.071 120.400 0.004 0.000 2.106 79 D HA -0.138 4.502 4.640 0.000 0.000 0.191 79 D C 1.295 177.597 176.300 0.003 0.000 0.997 79 D CA 1.538 55.540 54.000 0.004 0.000 0.834 79 D CB -0.140 40.662 40.800 0.003 0.000 0.956 79 D HN 0.677 nan 8.370 nan 0.000 0.448 80 E N -0.032 120.170 120.200 0.002 0.000 2.335 80 E HA 0.226 4.577 4.350 0.000 0.000 0.191 80 E C -0.234 176.368 176.600 0.002 0.000 1.077 80 E CA -0.045 56.356 56.400 0.002 0.000 1.010 80 E CB -0.131 29.570 29.700 0.002 0.000 1.141 80 E HN 0.061 nan 8.360 nan 0.000 0.452 81 K N 0.413 120.814 120.400 0.002 0.000 2.328 81 K HA 0.598 4.918 4.320 0.000 0.000 0.246 81 K C -1.138 175.464 176.600 0.002 0.000 0.955 81 K CA -0.992 55.296 56.287 0.003 0.000 0.817 81 K CB 2.253 34.755 32.500 0.004 0.000 1.208 81 K HN 0.123 nan 8.250 nan 0.000 0.432 82 I N 1.614 122.186 120.570 0.003 0.000 2.498 82 I HA 0.363 4.533 4.170 0.000 0.000 0.290 82 I C -1.036 175.083 176.117 0.004 0.000 1.032 82 I CA -0.780 60.522 61.300 0.002 0.000 1.073 82 I CB 1.201 39.202 38.000 0.000 0.000 1.251 82 I HN 0.478 nan 8.210 nan 0.000 0.426 83 R N 8.768 129.271 120.500 0.005 0.000 2.294 83 R HA 0.664 5.004 4.340 0.000 0.000 0.319 83 R C -1.004 175.302 176.300 0.009 0.000 0.984 83 R CA -0.570 55.535 56.100 0.007 0.000 0.861 83 R CB 1.555 31.859 30.300 0.008 0.000 1.104 83 R HN 0.652 nan 8.270 nan 0.000 0.451 84 M N 0.503 120.110 119.600 0.012 0.000 2.421 84 M HA 0.369 4.849 4.480 0.000 0.000 0.287 84 M C -0.887 175.425 176.300 0.020 0.000 1.183 84 M CA -1.329 53.981 55.300 0.016 0.000 0.916 84 M CB 1.964 34.573 32.600 0.015 0.000 1.701 84 M HN 0.348 nan 8.290 nan 0.000 0.470 85 N N 1.781 120.497 118.700 0.027 0.000 2.285 85 N HA 0.275 5.015 4.740 0.000 0.000 0.262 85 N C 0.229 175.758 175.510 0.032 0.000 1.299 85 N CA -0.224 52.845 53.050 0.031 0.000 0.930 85 N CB 0.480 38.990 38.487 0.039 0.000 1.157 85 N HN 0.844 nan 8.380 nan 0.000 0.532 86 R N -1.007 119.512 120.500 0.032 0.000 2.096 86 R HA -0.044 4.297 4.340 0.000 0.000 0.235 86 R C 1.742 178.065 176.300 0.038 0.000 1.127 86 R CA 1.049 57.166 56.100 0.029 0.000 0.968 86 R CB -0.566 29.747 30.300 0.022 0.000 0.861 86 R HN 0.401 nan 8.270 nan 0.000 0.440 87 V N 0.385 120.331 119.914 0.055 0.000 2.295 87 V HA -0.231 3.889 4.120 0.000 0.000 0.246 87 V C 2.358 178.499 176.094 0.079 0.000 1.049 87 V CA 1.684 64.031 62.300 0.078 0.000 1.024 87 V CB -0.279 31.614 31.823 0.117 0.000 0.648 87 V HN 0.117 nan 8.190 nan 0.000 0.447 88 V N -0.290 119.664 119.914 0.067 0.000 2.295 88 V HA -0.262 3.858 4.120 0.000 0.000 0.246 88 V C 2.528 178.646 176.094 0.040 0.000 1.049 88 V CA 2.112 64.445 62.300 0.054 0.000 1.024 88 V CB -0.848 30.999 31.823 0.040 0.000 0.648 88 V HN 0.429 nan 8.190 nan 0.000 0.447 89 R N 0.050 120.570 120.500 0.032 0.000 2.105 89 R HA -0.207 4.133 4.340 0.000 0.000 0.239 89 R C 2.247 178.561 176.300 0.022 0.000 1.135 89 R CA 2.055 58.169 56.100 0.023 0.000 0.967 89 R CB -0.470 29.841 30.300 0.018 0.000 0.861 89 R HN 0.589 nan 8.270 nan 0.000 0.442 90 N N 0.237 118.953 118.700 0.027 0.000 2.084 90 N HA -0.142 4.598 4.740 0.000 0.000 0.190 90 N C 1.240 176.767 175.510 0.029 0.000 1.030 90 N CA 1.606 54.670 53.050 0.024 0.000 0.849 90 N CB -0.094 38.409 38.487 0.026 0.000 1.012 90 N HN 0.270 nan 8.380 nan 0.000 0.423 91 N N -0.283 118.445 118.700 0.045 0.000 2.289 91 N HA -0.050 4.690 4.740 0.000 0.000 0.184 91 N C 0.943 176.475 175.510 0.037 0.000 1.016 91 N CA 0.558 53.640 53.050 0.053 0.000 0.872 91 N CB 0.051 38.584 38.487 0.077 0.000 0.973 91 N HN 0.209 nan 8.380 nan 0.000 0.433 92 L N 0.385 121.624 121.223 0.028 0.000 2.558 92 L HA 0.193 4.533 4.340 0.000 0.000 0.225 92 L C 0.114 176.990 176.870 0.010 0.000 1.128 92 L CA -0.040 54.811 54.840 0.018 0.000 0.868 92 L CB 0.098 42.166 42.059 0.016 0.000 1.006 92 L HN 0.102 nan 8.230 nan 0.000 0.454 93 R N 0.072 120.577 120.500 0.008 0.000 3.422 93 R HA -0.126 4.215 4.340 0.000 0.000 0.267 93 R C -0.578 175.721 176.300 -0.001 0.000 1.074 93 R CA 0.763 56.862 56.100 -0.002 0.000 0.718 93 R CB -2.715 27.577 30.300 -0.013 0.000 1.157 93 R HN 0.311 nan 8.270 nan 0.000 0.440 94 V N -3.360 116.557 119.914 0.004 0.000 2.769 94 V HA 1.000 5.120 4.120 0.000 0.000 0.312 94 V C 0.715 176.812 176.094 0.005 0.000 1.061 94 V CA -0.310 61.993 62.300 0.005 0.000 0.931 94 V CB 2.576 34.404 31.823 0.008 0.000 1.010 94 V HN 0.244 nan 8.190 nan 0.000 0.433 95 G N 2.036 110.839 108.800 0.004 0.000 2.489 95 G HA2 0.635 4.595 3.960 0.000 0.000 0.327 95 G HA3 0.635 4.595 3.960 0.000 0.000 0.327 95 G C -0.753 174.150 174.900 0.006 0.000 1.189 95 G CA -1.266 43.836 45.100 0.004 0.000 0.962 95 G HN 0.915 nan 8.290 nan 0.000 0.486 96 L N 1.033 122.259 121.223 0.006 0.000 2.615 96 L HA 0.256 4.596 4.340 0.000 0.000 0.284 96 L C 1.693 178.566 176.870 0.005 0.000 1.237 96 L CA 2.138 56.981 54.840 0.006 0.000 0.905 96 L CB 0.072 42.135 42.059 0.006 0.000 1.149 96 L HN 1.166 nan 8.230 nan 0.000 0.499 97 G N 0.892 109.696 108.800 0.006 0.000 2.254 97 G HA2 -0.227 3.734 3.960 0.000 0.000 0.225 97 G HA3 -0.227 3.734 3.960 0.000 0.000 0.225 97 G C 0.147 175.050 174.900 0.006 0.000 1.003 97 G CA -0.101 45.002 45.100 0.005 0.000 0.622 97 G HN 0.587 nan 8.290 nan 0.000 0.507 98 D N 0.831 121.235 120.400 0.007 0.000 2.382 98 D HA 0.448 5.088 4.640 0.000 0.000 0.240 98 D C 1.104 177.409 176.300 0.009 0.000 1.146 98 D CA 0.569 54.574 54.000 0.009 0.000 0.897 98 D CB 1.652 42.458 40.800 0.010 0.000 1.197 98 D HN 0.942 nan 8.370 nan 0.000 0.432 99 V N -0.722 119.198 119.914 0.011 0.000 2.567 99 V HA 0.689 4.809 4.120 0.000 0.000 0.289 99 V C 0.060 176.161 176.094 0.012 0.000 1.049 99 V CA -0.719 61.587 62.300 0.010 0.000 0.969 99 V CB 0.870 32.700 31.823 0.011 0.000 0.995 99 V HN 0.451 nan 8.190 nan 0.000 0.471 100 I N 1.085 121.660 120.570 0.009 0.000 2.934 100 I HA 0.801 4.971 4.170 0.000 0.000 0.306 100 I C -0.083 176.037 176.117 0.005 0.000 1.110 100 I CA -0.724 60.580 61.300 0.008 0.000 1.019 100 I CB 2.067 40.069 38.000 0.005 0.000 1.227 100 I HN 0.503 nan 8.210 nan 0.000 0.434 101 S N 3.624 119.327 115.700 0.005 0.000 2.562 101 S HA 0.663 5.133 4.470 0.000 0.000 0.275 101 S C -0.426 174.169 174.600 -0.009 0.000 1.281 101 S CA -0.398 57.802 58.200 0.001 0.000 1.045 101 S CB 0.842 64.045 63.200 0.006 0.000 0.962 101 S HN 0.643 nan 8.310 nan 0.000 0.503 102 I N 2.556 123.117 120.570 -0.014 0.000 2.465 102 I HA 0.430 4.600 4.170 0.000 0.000 0.291 102 I C -0.809 175.290 176.117 -0.031 0.000 1.014 102 I CA -0.409 60.876 61.300 -0.025 0.000 1.093 102 I CB 1.479 39.465 38.000 -0.025 0.000 1.267 102 I HN 0.543 nan 8.210 nan 0.000 0.431 103 Q N 8.334 128.108 119.800 -0.043 0.000 2.347 103 Q HA 0.538 4.878 4.340 0.000 0.000 0.271 103 Q C -2.570 173.391 176.000 -0.064 0.000 1.064 103 Q CA -2.070 53.705 55.803 -0.046 0.000 0.800 103 Q CB 2.624 31.338 28.738 -0.040 0.000 1.304 103 Q HN 0.338 nan 8.270 nan 0.000 0.438 104 P HA -0.011 nan 4.420 nan 0.000 0.268 104 P C -0.712 176.543 177.300 -0.075 0.000 1.205 104 P CA -0.061 62.990 63.100 -0.082 0.000 0.771 104 P CB 0.711 32.355 31.700 -0.093 0.000 0.858 105 C N 5.466 124.715 119.300 -0.084 0.000 3.495 105 C HA 0.330 4.790 4.460 0.000 0.000 0.201 105 C C -1.734 173.221 174.990 -0.060 0.000 1.408 105 C CA -1.475 57.495 59.018 -0.081 0.000 1.367 105 C CB -0.375 27.276 27.740 -0.148 0.000 1.845 105 C HN 0.444 nan 8.230 nan 0.000 0.500 106 P HA 0.116 nan 4.420 nan 0.000 0.255 106 P C 0.949 178.243 177.300 -0.011 0.000 1.248 106 P CA 0.797 63.877 63.100 -0.034 0.000 0.807 106 P CB 0.149 31.828 31.700 -0.034 0.000 1.150 107 D N -0.094 120.316 120.400 0.017 0.000 2.264 107 D HA -0.034 4.606 4.640 0.000 0.000 0.208 107 D C 0.386 176.718 176.300 0.053 0.000 0.966 107 D CA 0.588 54.617 54.000 0.048 0.000 0.864 107 D CB 0.013 40.869 40.800 0.093 0.000 0.933 107 D HN 0.026 nan 8.370 nan 0.000 0.499 108 V N 2.739 122.678 119.914 0.043 0.000 2.475 108 V HA -0.076 4.044 4.120 0.000 0.000 0.292 108 V C 0.804 176.867 176.094 -0.052 0.000 1.003 108 V CA 0.091 62.417 62.300 0.042 0.000 1.120 108 V CB -0.230 31.596 31.823 0.006 0.000 0.937 108 V HN -0.044 nan 8.190 nan 0.000 0.476 109 K N 3.944 124.340 120.400 -0.005 0.000 2.219 109 K HA 0.349 4.669 4.320 0.000 0.000 0.258 109 K C -0.561 176.010 176.600 -0.049 0.000 1.008 109 K CA -0.433 55.856 56.287 0.004 0.000 0.928 109 K CB 0.463 32.993 32.500 0.050 0.000 0.983 109 K HN 0.522 nan 8.250 nan 0.000 0.484 110 Y N 0.340 120.675 120.300 0.059 0.000 2.425 110 Y HA 0.106 4.656 4.550 0.000 0.000 0.331 110 Y C 1.344 177.270 175.900 0.042 0.000 1.157 110 Y CA 0.041 58.181 58.100 0.067 0.000 1.372 110 Y CB 0.625 39.132 38.460 0.078 0.000 1.253 110 Y HN 0.665 nan 8.280 nan 0.000 0.536 111 G N 2.940 111.842 108.800 0.171 0.000 2.398 111 G HA2 0.105 4.065 3.960 0.000 0.000 0.246 111 G HA3 0.105 4.065 3.960 0.000 0.000 0.246 111 G C 0.490 175.434 174.900 0.073 0.000 1.289 111 G CA -0.406 44.745 45.100 0.085 0.000 0.869 111 G HN 0.738 nan 8.290 nan 0.000 0.543 112 K N 1.082 121.513 120.400 0.051 0.000 2.102 112 K HA 0.194 4.514 4.320 0.000 0.000 0.206 112 K C 0.946 177.563 176.600 0.030 0.000 1.031 112 K CA 0.696 57.007 56.287 0.040 0.000 0.962 112 K CB 0.264 32.788 32.500 0.040 0.000 0.811 112 K HN 0.498 nan 8.250 nan 0.000 0.453 113 R N 0.371 120.899 120.500 0.047 0.000 2.574 113 R HA 0.433 4.773 4.340 0.000 0.000 0.288 113 R C -1.136 175.217 176.300 0.088 0.000 1.004 113 R CA -0.650 55.502 56.100 0.086 0.000 0.895 113 R CB 1.868 32.259 30.300 0.152 0.000 1.191 113 R HN 0.235 nan 8.270 nan 0.000 0.444 114 I N -1.920 118.701 120.570 0.085 0.000 2.785 114 I HA 0.550 4.720 4.170 0.000 0.000 0.302 114 I C -0.908 175.321 176.117 0.187 0.000 1.069 114 I CA -0.932 60.428 61.300 0.101 0.000 1.045 114 I CB 2.383 40.389 38.000 0.010 0.000 1.236 114 I HN 0.602 nan 8.210 nan 0.000 0.429 115 H N 4.288 123.424 119.070 0.111 0.000 2.800 115 H HA 0.718 5.274 4.556 0.000 0.000 0.322 115 H C -1.269 174.147 175.328 0.147 0.000 0.979 115 H CA -0.705 55.421 56.048 0.130 0.000 1.277 115 H CB 1.535 31.345 29.762 0.080 0.000 1.484 115 H HN 0.695 nan 8.280 nan 0.000 0.512 116 V N 3.458 123.486 119.914 0.190 0.000 2.815 116 V HA 0.682 4.802 4.120 0.000 0.000 0.314 116 V C -0.841 175.400 176.094 0.246 0.000 1.064 116 V CA -0.910 61.550 62.300 0.267 0.000 0.952 116 V CB 2.041 34.036 31.823 0.286 0.000 1.020 116 V HN 0.631 nan 8.190 nan 0.000 0.439 117 L N 3.153 124.553 121.223 0.295 0.000 2.445 117 L HA 0.632 4.972 4.340 0.000 0.000 0.262 117 L C -2.714 174.254 176.870 0.163 0.000 0.974 117 L CA -1.731 53.252 54.840 0.238 0.000 0.822 117 L CB 3.392 45.560 42.059 0.182 0.000 1.339 117 L HN 0.500 nan 8.230 nan 0.000 0.409 118 P HA 0.279 nan 4.420 nan 0.000 0.281 118 P C -0.802 176.332 177.300 -0.276 0.000 1.249 118 P CA -0.408 62.449 63.100 -0.405 0.000 0.810 118 P CB 1.229 32.637 31.700 -0.487 0.000 1.008 119 I N 3.342 123.703 120.570 -0.349 0.000 2.379 119 I HA 0.001 4.171 4.170 0.000 0.000 0.290 119 I C 1.882 177.876 176.117 -0.206 0.000 1.063 119 I CA 0.309 61.474 61.300 -0.224 0.000 1.351 119 I CB -0.013 37.864 38.000 -0.205 0.000 1.410 119 I HN 0.418 nan 8.210 nan 0.000 0.505 120 D N 5.237 125.553 120.400 -0.139 0.000 2.204 120 D HA -0.342 4.298 4.640 0.000 0.000 0.189 120 D C 1.267 177.498 176.300 -0.115 0.000 1.006 120 D CA 2.253 56.186 54.000 -0.112 0.000 0.855 120 D CB -0.534 40.222 40.800 -0.073 0.000 0.946 120 D HN 0.691 nan 8.370 nan 0.000 0.448 121 D N 0.117 120.453 120.400 -0.107 0.000 2.310 121 D HA -0.130 4.510 4.640 0.000 0.000 0.212 121 D C 1.611 177.843 176.300 -0.112 0.000 0.965 121 D CA 1.741 55.686 54.000 -0.093 0.000 0.879 121 D CB -0.930 39.825 40.800 -0.076 0.000 0.921 121 D HN 0.481 nan 8.370 nan 0.000 0.510 122 T N -2.534 111.926 114.554 -0.158 0.000 3.206 122 T HA 0.278 4.628 4.350 0.000 0.000 0.253 122 T C 0.979 175.544 174.700 -0.225 0.000 1.042 122 T CA -0.344 61.642 62.100 -0.191 0.000 0.931 122 T CB 0.306 69.027 68.868 -0.245 0.000 1.029 122 T HN 0.011 nan 8.240 nan 0.000 0.564 123 V N 0.347 120.152 119.914 -0.182 0.000 3.415 123 V HA 0.306 4.426 4.120 0.000 0.000 0.315 123 V C -0.395 175.644 176.094 -0.092 0.000 1.516 123 V CA -0.512 61.684 62.300 -0.173 0.000 1.122 123 V CB 0.455 32.138 31.823 -0.235 0.000 0.988 123 V HN 0.468 nan 8.190 nan 0.000 0.474 124 E N 1.285 121.441 120.200 -0.072 0.000 2.324 124 E HA 0.503 4.853 4.350 0.000 0.000 0.271 124 E C 0.526 177.112 176.600 -0.024 0.000 1.028 124 E CA 0.933 57.307 56.400 -0.042 0.000 0.890 124 E CB 0.816 30.492 29.700 -0.039 0.000 1.004 124 E HN 0.578 nan 8.360 nan 0.000 0.431 125 G N 3.244 112.038 108.800 -0.010 0.000 3.172 125 G HA2 -0.132 3.829 3.960 0.000 0.000 0.686 125 G HA3 -0.132 3.829 3.960 0.000 0.000 0.686 125 G C -0.257 174.656 174.900 0.021 0.000 1.009 125 G CA -0.737 44.366 45.100 0.005 0.000 0.787 125 G HN 0.774 nan 8.290 nan 0.000 0.559 126 I N 0.950 121.537 120.570 0.029 0.000 7.683 126 I HA -0.262 3.908 4.170 0.000 0.000 0.126 126 I C 1.550 177.708 176.117 0.069 0.000 1.653 126 I CA 2.082 63.410 61.300 0.047 0.000 2.302 126 I CB -0.455 37.574 38.000 0.049 0.000 3.342 126 I HN 1.101 nan 8.210 nan 0.000 0.243 127 T N 5.167 119.760 114.554 0.065 0.000 2.732 127 T HA 0.176 4.527 4.350 0.000 0.000 0.261 127 T C 1.736 176.505 174.700 0.116 0.000 1.040 127 T CA 1.296 63.448 62.100 0.086 0.000 1.145 127 T CB -0.589 68.320 68.868 0.068 0.000 0.866 127 T HN 1.429 nan 8.240 nan 0.000 0.427 128 G N 2.491 111.343 108.800 0.086 0.000 3.284 128 G HA2 -0.355 3.605 3.960 0.000 0.000 0.351 128 G HA3 -0.355 3.605 3.960 0.000 0.000 0.351 128 G C 0.252 175.206 174.900 0.090 0.000 1.232 128 G CA 0.795 45.941 45.100 0.077 0.000 1.001 128 G HN 0.739 nan 8.290 nan 0.000 0.639 129 N N -0.134 118.637 118.700 0.120 0.000 2.537 129 N HA 0.364 5.105 4.740 0.000 0.000 0.281 129 N C 0.956 176.600 175.510 0.225 0.000 1.097 129 N CA -0.196 52.947 53.050 0.155 0.000 0.964 129 N CB 1.494 40.066 38.487 0.142 0.000 1.588 129 N HN 0.260 nan 8.380 nan 0.000 0.511 130 L N 2.477 123.866 121.223 0.277 0.000 2.109 130 L HA 0.008 4.348 4.340 0.000 0.000 0.207 130 L C 2.083 179.175 176.870 0.370 0.000 1.086 130 L CA 1.143 56.222 54.840 0.398 0.000 0.760 130 L CB -0.316 41.946 42.059 0.339 0.000 0.910 130 L HN 0.549 nan 8.230 nan 0.000 0.437 131 F N 1.002 121.039 119.950 0.144 0.000 2.113 131 F HA -0.234 4.293 4.527 0.000 0.000 0.297 131 F C 2.533 178.386 175.800 0.089 0.000 1.103 131 F CA 1.720 59.772 58.000 0.087 0.000 1.248 131 F CB 0.116 39.137 39.000 0.036 0.000 0.999 131 F HN -0.024 nan 8.300 nan 0.000 0.475 132 E N 0.204 120.382 120.200 -0.036 0.000 2.028 132 E HA -0.146 4.204 4.350 0.000 0.000 0.191 132 E C 2.117 178.613 176.600 -0.173 0.000 0.988 132 E CA 1.854 58.160 56.400 -0.158 0.000 0.799 132 E CB -0.533 29.176 29.700 0.014 0.000 0.755 132 E HN 0.288 nan 8.360 nan 0.000 0.447 133 V N -0.364 119.485 119.914 -0.107 0.000 2.379 133 V HA -0.187 3.933 4.120 0.000 0.000 0.245 133 V C 1.534 177.392 176.094 -0.394 0.000 1.044 133 V CA 1.818 63.944 62.300 -0.290 0.000 1.036 133 V CB -0.425 31.150 31.823 -0.414 0.000 0.664 133 V HN 0.300 nan 8.190 nan 0.000 0.453 134 Y N -1.315 118.977 120.300 -0.013 0.000 2.447 134 Y HA 0.261 4.811 4.550 0.000 0.000 0.286 134 Y C 1.998 177.865 175.900 -0.056 0.000 1.153 134 Y CA 0.317 58.426 58.100 0.015 0.000 1.241 134 Y CB -0.244 38.310 38.460 0.157 0.000 1.284 134 Y HN -0.017 nan 8.280 nan 0.000 0.520 135 L N 0.182 121.437 121.223 0.053 0.000 2.068 135 L HA -0.104 4.236 4.340 0.000 0.000 0.204 135 L C 2.411 179.321 176.870 0.067 0.000 1.076 135 L CA 1.309 56.188 54.840 0.064 0.000 0.753 135 L CB -0.375 41.758 42.059 0.124 0.000 0.910 135 L HN 0.097 nan 8.230 nan 0.000 0.439 136 K N 0.229 120.415 120.400 -0.356 0.000 2.032 136 K HA -0.155 4.165 4.320 0.000 0.000 0.209 136 K C -0.559 175.964 176.600 -0.128 0.000 1.048 136 K CA 1.565 57.615 56.287 -0.395 0.000 0.927 136 K CB -0.792 31.201 32.500 -0.845 0.000 0.712 136 K HN 0.221 nan 8.250 nan 0.000 0.441 137 P HA -0.160 nan 4.420 nan 0.000 0.223 137 P C 1.007 178.297 177.300 -0.016 0.000 1.151 137 P CA 1.050 64.115 63.100 -0.057 0.000 0.787 137 P CB -0.096 31.567 31.700 -0.062 0.000 0.788 138 Y N -0.476 119.730 120.300 -0.157 0.000 2.337 138 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 138 Y C 1.756 177.414 175.900 -0.405 0.000 1.123 138 Y CA 1.430 59.358 58.100 -0.288 0.000 1.201 138 Y CB -0.436 37.805 38.460 -0.365 0.000 1.011 138 Y HN -0.266 nan 8.280 nan 0.000 0.545 139 F N -0.856 119.051 119.950 -0.072 0.000 2.559 139 F HA 0.160 4.687 4.527 0.000 0.000 0.286 139 F C 0.534 176.231 175.800 -0.171 0.000 1.108 139 F CA -0.297 57.607 58.000 -0.159 0.000 1.436 139 F CB -0.513 38.460 39.000 -0.044 0.000 1.130 139 F HN -0.194 nan 8.300 nan 0.000 0.584 140 L N 2.088 123.334 121.223 0.038 0.000 2.667 140 L HA -0.075 4.265 4.340 0.000 0.000 0.278 140 L C 0.991 177.810 176.870 -0.085 0.000 1.217 140 L CA 0.206 55.025 54.840 -0.034 0.000 0.935 140 L CB -0.157 41.879 42.059 -0.039 0.000 1.193 140 L HN 0.310 nan 8.230 nan 0.000 0.493 141 E N 1.794 121.900 120.200 -0.155 0.000 3.426 141 E HA -0.351 3.999 4.350 0.000 0.000 0.291 141 E C 1.105 177.643 176.600 -0.103 0.000 0.898 141 E CA 1.183 57.479 56.400 -0.174 0.000 0.970 141 E CB -1.679 27.995 29.700 -0.043 0.000 1.489 141 E HN 0.828 nan 8.360 nan 0.000 0.461 142 A N -0.471 122.279 122.820 -0.116 0.000 2.081 142 A HA 0.079 4.399 4.320 0.000 0.000 0.214 142 A C 0.490 178.130 177.584 0.093 0.000 1.158 142 A CA 0.720 52.737 52.037 -0.032 0.000 0.724 142 A CB -0.289 18.628 19.000 -0.138 0.000 0.826 142 A HN 0.309 nan 8.150 nan 0.000 0.463 143 Y N -0.230 120.099 120.300 0.050 0.000 3.037 143 Y HA -0.225 4.325 4.550 0.000 0.000 0.204 143 Y C 0.552 176.470 175.900 0.030 0.000 1.275 143 Y CA 0.468 58.609 58.100 0.068 0.000 1.066 143 Y CB -1.858 36.651 38.460 0.082 0.000 1.305 143 Y HN 0.375 nan 8.280 nan 0.000 0.499 144 R N 1.593 122.173 120.500 0.133 0.000 2.347 144 R HA 0.204 4.544 4.340 0.000 0.000 0.304 144 R C -2.341 174.010 176.300 0.085 0.000 1.072 144 R CA -1.555 54.597 56.100 0.086 0.000 0.980 144 R CB 0.401 30.761 30.300 0.100 0.000 0.986 144 R HN -0.001 nan 8.270 nan 0.000 0.448 145 P HA 0.147 nan 4.420 nan 0.000 0.282 145 P C -0.671 176.655 177.300 0.042 0.000 1.274 145 P CA -0.182 62.934 63.100 0.026 0.000 0.770 145 P CB 0.496 32.185 31.700 -0.018 0.000 0.867 146 I N -0.080 120.531 120.570 0.069 0.000 2.608 146 I HA 0.674 4.844 4.170 0.000 0.000 0.295 146 I C -0.411 175.786 176.117 0.133 0.000 1.049 146 I CA -1.313 60.038 61.300 0.084 0.000 1.063 146 I CB 2.938 40.986 38.000 0.080 0.000 1.248 146 I HN 0.063 nan 8.210 nan 0.000 0.424 147 R N 3.416 124.004 120.500 0.146 0.000 2.604 147 R HA 0.385 4.726 4.340 0.000 0.000 0.287 147 R C -0.451 175.953 176.300 0.172 0.000 0.970 147 R CA -1.006 55.210 56.100 0.194 0.000 0.946 147 R CB 1.728 32.136 30.300 0.179 0.000 1.127 147 R HN 0.762 nan 8.270 nan 0.000 0.473 148 K N 1.076 121.570 120.400 0.155 0.000 2.511 148 K HA -0.058 4.262 4.320 0.000 0.000 0.280 148 K C 0.483 177.157 176.600 0.124 0.000 1.008 148 K CA 1.627 57.990 56.287 0.127 0.000 1.050 148 K CB 0.205 32.757 32.500 0.087 0.000 0.889 148 K HN 0.852 nan 8.250 nan 0.000 0.484 149 G N 3.017 111.894 108.800 0.127 0.000 2.176 149 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 149 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 149 G C -0.358 174.621 174.900 0.132 0.000 0.979 149 G CA 0.158 45.323 45.100 0.109 0.000 0.641 149 G HN 0.727 nan 8.290 nan 0.000 0.530 150 D N 0.340 120.851 120.400 0.185 0.000 2.424 150 D HA 0.470 5.110 4.640 0.000 0.000 0.244 150 D C 0.608 177.078 176.300 0.283 0.000 1.134 150 D CA 0.293 54.434 54.000 0.235 0.000 0.881 150 D CB 0.729 41.703 40.800 0.289 0.000 1.191 150 D HN 0.279 nan 8.370 nan 0.000 0.445 151 I N 3.920 124.621 120.570 0.218 0.000 2.362 151 I HA 0.334 4.504 4.170 0.000 0.000 0.289 151 I C -0.389 175.856 176.117 0.213 0.000 0.994 151 I CA -0.832 60.550 61.300 0.137 0.000 1.158 151 I CB 0.529 38.552 38.000 0.039 0.000 1.315 151 I HN 0.135 nan 8.210 nan 0.000 0.451 152 F N 5.524 125.520 119.950 0.076 0.000 2.576 152 F HA 0.825 5.352 4.527 0.000 0.000 0.313 152 F C -1.369 174.429 175.800 -0.003 0.000 1.078 152 F CA -1.479 56.545 58.000 0.040 0.000 0.921 152 F CB 1.156 40.187 39.000 0.052 0.000 1.232 152 F HN 0.262 nan 8.300 nan 0.000 0.459 153 L N 3.365 124.634 121.223 0.077 0.000 2.309 153 L HA 0.826 5.166 4.340 0.000 0.000 0.282 153 L C -1.247 175.616 176.870 -0.012 0.000 1.036 153 L CA -0.560 54.263 54.840 -0.028 0.000 0.806 153 L CB 1.617 43.677 42.059 0.003 0.000 1.220 153 L HN 0.661 nan 8.230 nan 0.000 0.429 154 V N 5.238 125.145 119.914 -0.013 0.000 2.577 154 V HA 0.510 4.630 4.120 0.000 0.000 0.303 154 V C -0.131 176.068 176.094 0.175 0.000 1.042 154 V CA -0.739 61.588 62.300 0.046 0.000 0.872 154 V CB 1.750 33.594 31.823 0.036 0.000 0.998 154 V HN 0.677 nan 8.190 nan 0.000 0.423 155 R N 2.198 122.800 120.500 0.169 0.000 2.357 155 R HA 0.616 4.956 4.340 0.000 0.000 0.296 155 R C 0.555 176.962 176.300 0.179 0.000 1.052 155 R CA -0.011 56.195 56.100 0.177 0.000 0.988 155 R CB 1.423 31.784 30.300 0.101 0.000 1.025 155 R HN 0.948 nan 8.270 nan 0.000 0.469 156 G N 1.663 110.560 108.800 0.162 0.000 4.713 156 G HA2 0.424 4.384 3.960 0.000 0.000 0.318 156 G HA3 0.424 4.384 3.960 0.000 0.000 0.318 156 G C 0.591 175.413 174.900 -0.131 0.000 1.435 156 G CA 0.121 45.114 45.100 -0.179 0.000 0.965 156 G HN 0.890 nan 8.290 nan 0.000 0.542 157 G N 2.641 111.410 108.800 -0.052 0.000 3.181 157 G HA2 -0.469 3.491 3.960 0.000 0.000 0.322 157 G HA3 -0.469 3.491 3.960 0.000 0.000 0.322 157 G C 1.901 176.803 174.900 0.004 0.000 1.246 157 G CA 1.923 47.005 45.100 -0.031 0.000 0.989 157 G HN 1.270 nan 8.290 nan 0.000 0.607 158 M N 0.786 120.390 119.600 0.006 0.000 2.204 158 M HA -0.051 4.429 4.480 0.000 0.000 0.255 158 M C 1.480 177.810 176.300 0.049 0.000 1.073 158 M CA 2.963 58.281 55.300 0.030 0.000 1.084 158 M CB -0.732 31.890 32.600 0.038 0.000 1.289 158 M HN 0.979 nan 8.290 nan 0.000 0.419 159 R N 0.285 120.841 120.500 0.092 0.000 2.844 159 R HA 0.818 5.158 4.340 0.000 0.000 0.264 159 R C -1.932 174.444 176.300 0.127 0.000 1.077 159 R CA -0.591 55.559 56.100 0.083 0.000 0.953 159 R CB 1.210 31.539 30.300 0.048 0.000 1.272 159 R HN 0.170 nan 8.270 nan 0.000 0.447 160 A N 0.919 123.767 122.820 0.047 0.000 2.318 160 A HA 0.651 4.972 4.320 0.000 0.000 0.324 160 A C -0.890 176.620 177.584 -0.124 0.000 1.170 160 A CA -0.747 51.297 52.037 0.011 0.000 0.810 160 A CB 1.696 20.695 19.000 -0.002 0.000 1.198 160 A HN 0.347 nan 8.150 nan 0.000 0.484 161 V N 2.595 122.362 119.914 -0.244 0.000 2.540 161 V HA 0.327 4.447 4.120 0.000 0.000 0.302 161 V C -0.110 175.620 176.094 -0.606 0.000 1.035 161 V CA -0.600 61.378 62.300 -0.537 0.000 0.873 161 V CB 1.649 32.906 31.823 -0.943 0.000 0.992 161 V HN 0.997 nan 8.190 nan 0.000 0.428 162 E N 3.412 123.248 120.200 -0.606 0.000 2.283 162 E HA 0.554 4.904 4.350 0.000 0.000 0.278 162 E C -1.487 174.611 176.600 -0.837 0.000 1.027 162 E CA -0.149 55.922 56.400 -0.549 0.000 0.843 162 E CB 1.341 30.849 29.700 -0.321 0.000 1.062 162 E HN 0.495 nan 8.360 nan 0.000 0.401 163 F N 1.542 121.093 119.950 -0.665 0.000 2.546 163 F HA 0.375 4.902 4.527 0.000 0.000 0.320 163 F C 0.194 175.673 175.800 -0.535 0.000 1.076 163 F CA -0.912 56.674 58.000 -0.690 0.000 0.928 163 F CB 1.716 40.059 39.000 -1.093 0.000 1.189 163 F HN 0.151 nan 8.300 nan 0.000 0.465 164 K N 1.904 122.306 120.400 0.003 0.000 2.244 164 K HA 0.613 4.933 4.320 0.000 0.000 0.260 164 K C -1.438 175.313 176.600 0.252 0.000 0.951 164 K CA -0.601 55.753 56.287 0.112 0.000 0.826 164 K CB 1.558 34.100 32.500 0.069 0.000 1.108 164 K HN 0.502 nan 8.250 nan 0.000 0.433 165 V N 5.866 125.982 119.914 0.338 0.000 2.381 165 V HA -0.000 4.120 4.120 0.000 0.000 0.257 165 V C 1.075 177.296 176.094 0.211 0.000 1.057 165 V CA -0.135 62.361 62.300 0.327 0.000 1.013 165 V CB 0.787 32.806 31.823 0.327 0.000 1.069 165 V HN 0.716 nan 8.190 nan 0.000 0.484 166 V N 3.400 123.435 119.914 0.202 0.000 2.500 166 V HA 0.106 4.226 4.120 0.000 0.000 0.243 166 V C 0.801 176.936 176.094 0.068 0.000 1.039 166 V CA 1.020 63.387 62.300 0.112 0.000 1.053 166 V CB 0.078 31.945 31.823 0.074 0.000 0.695 166 V HN 0.839 nan 8.190 nan 0.000 0.463 167 E N -0.963 119.301 120.200 0.107 0.000 2.367 167 E HA 0.576 4.926 4.350 0.000 0.000 0.273 167 E C -1.134 175.524 176.600 0.096 0.000 0.903 167 E CA -0.288 56.155 56.400 0.070 0.000 0.764 167 E CB 2.332 32.043 29.700 0.019 0.000 1.252 167 E HN 0.202 nan 8.360 nan 0.000 0.446 168 T N 2.543 117.132 114.554 0.058 0.000 2.921 168 T HA 0.204 4.554 4.350 0.000 0.000 0.297 168 T C -0.178 174.537 174.700 0.025 0.000 1.013 168 T CA -0.639 61.490 62.100 0.049 0.000 0.990 168 T CB 1.526 70.419 68.868 0.042 0.000 1.023 168 T HN 0.476 nan 8.240 nan 0.000 0.447 169 D N 1.466 121.884 120.400 0.030 0.000 2.213 169 D HA 0.094 4.735 4.640 0.000 0.000 0.205 169 D C -1.626 174.676 176.300 0.005 0.000 0.961 169 D CA 0.144 54.156 54.000 0.020 0.000 0.853 169 D CB -0.321 40.498 40.800 0.032 0.000 0.967 169 D HN 0.341 nan 8.370 nan 0.000 0.496 170 P HA 0.188 nan 4.420 nan 0.000 0.282 170 P C 0.505 177.763 177.300 -0.070 0.000 1.262 170 P CA -0.106 62.980 63.100 -0.023 0.000 0.773 170 P CB 1.741 33.439 31.700 -0.005 0.000 0.879 171 S N 4.979 120.619 115.700 -0.101 0.000 2.380 171 S HA -0.216 4.254 4.470 0.000 0.000 0.290 171 S C -0.533 173.977 174.600 -0.150 0.000 1.080 171 S CA 2.274 60.398 58.200 -0.126 0.000 1.468 171 S CB -1.910 61.212 63.200 -0.130 0.000 1.303 171 S HN 0.608 nan 8.310 nan 0.000 0.457 172 P HA 0.240 nan 4.420 nan 0.000 0.223 172 P C -0.395 176.843 177.300 -0.103 0.000 1.148 172 P CA 0.599 63.569 63.100 -0.217 0.000 0.870 172 P CB 0.159 31.688 31.700 -0.285 0.000 0.859 173 Y N -0.531 119.780 120.300 0.018 0.000 2.553 173 Y HA 0.694 5.244 4.550 0.000 0.000 0.347 173 Y C -0.375 175.526 175.900 0.002 0.000 1.019 173 Y CA -2.163 55.946 58.100 0.014 0.000 1.032 173 Y CB 0.594 39.061 38.460 0.011 0.000 1.284 173 Y HN 0.110 nan 8.280 nan 0.000 0.466 174 C N 0.565 119.984 119.300 0.197 0.000 3.288 174 C HA 0.811 5.271 4.460 0.000 0.000 0.318 174 C C -0.922 174.105 174.990 0.061 0.000 1.356 174 C CA -1.242 57.837 59.018 0.101 0.000 1.359 174 C CB 0.886 28.660 27.740 0.057 0.000 1.688 174 C HN 0.977 nan 8.230 nan 0.000 0.467 175 I N 1.996 122.567 120.570 0.003 0.000 2.395 175 I HA 0.348 4.518 4.170 0.000 0.000 0.289 175 I C -0.001 176.157 176.117 0.067 0.000 1.023 175 I CA -0.335 60.968 61.300 0.005 0.000 1.350 175 I CB 1.644 39.560 38.000 -0.140 0.000 1.409 175 I HN 0.561 nan 8.210 nan 0.000 0.507 176 V N 7.228 127.169 119.914 0.044 0.000 2.338 176 V HA 0.320 4.440 4.120 0.000 0.000 0.255 176 V C 0.758 176.846 176.094 -0.010 0.000 1.082 176 V CA -0.296 61.974 62.300 -0.051 0.000 0.951 176 V CB 0.054 31.699 31.823 -0.297 0.000 1.102 176 V HN 0.829 nan 8.190 nan 0.000 0.489 177 A N 7.524 130.381 122.820 0.062 0.000 2.252 177 A HA 0.728 5.049 4.320 0.000 0.000 0.305 177 A C -0.903 176.606 177.584 -0.125 0.000 1.097 177 A CA -1.565 50.449 52.037 -0.039 0.000 0.849 177 A CB 0.374 19.541 19.000 0.279 0.000 1.142 177 A HN 0.560 nan 8.150 nan 0.000 0.499 178 P HA -0.200 nan 4.420 nan 0.000 0.217 178 P C 0.269 177.539 177.300 -0.050 0.000 1.148 178 P CA 1.894 64.936 63.100 -0.097 0.000 0.834 178 P CB -0.048 31.598 31.700 -0.090 0.000 0.783 179 D N -1.213 119.163 120.400 -0.040 0.000 2.178 179 D HA -0.083 4.557 4.640 0.000 0.000 0.201 179 D C 0.330 176.611 176.300 -0.031 0.000 0.980 179 D CA 0.999 54.982 54.000 -0.028 0.000 0.842 179 D CB -0.900 39.889 40.800 -0.019 0.000 0.948 179 D HN 0.170 nan 8.370 nan 0.000 0.472 180 T N 1.491 116.024 114.554 -0.035 0.000 2.761 180 T HA 0.185 4.535 4.350 0.000 0.000 0.287 180 T C 0.233 174.870 174.700 -0.105 0.000 0.931 180 T CA -0.366 61.700 62.100 -0.057 0.000 1.164 180 T CB 0.841 69.663 68.868 -0.077 0.000 0.876 180 T HN -0.186 nan 8.240 nan 0.000 0.534 181 V N 5.876 125.718 119.914 -0.121 0.000 2.446 181 V HA 0.169 4.289 4.120 0.000 0.000 0.276 181 V C 0.547 176.452 176.094 -0.316 0.000 1.030 181 V CA -0.290 61.862 62.300 -0.246 0.000 1.033 181 V CB -0.209 31.467 31.823 -0.244 0.000 0.993 181 V HN 0.750 nan 8.190 nan 0.000 0.477 182 I N 5.829 126.166 120.570 -0.388 0.000 2.306 182 I HA 0.313 4.483 4.170 0.000 0.000 0.288 182 I C 0.276 176.132 176.117 -0.435 0.000 1.036 182 I CA -0.141 60.987 61.300 -0.287 0.000 1.221 182 I CB 0.182 38.165 38.000 -0.028 0.000 1.385 182 I HN 0.583 nan 8.210 nan 0.000 0.472 183 H N 5.405 124.361 119.070 -0.190 0.000 2.473 183 H HA 0.333 4.889 4.556 0.000 0.000 0.327 183 H C -0.284 174.847 175.328 -0.330 0.000 1.105 183 H CA -0.578 55.313 56.048 -0.262 0.000 1.280 183 H CB 1.766 31.379 29.762 -0.249 0.000 1.450 183 H HN 0.695 nan 8.280 nan 0.000 0.492 184 C N 1.812 121.023 119.300 -0.148 0.000 3.465 184 C HA 0.351 4.811 4.460 0.000 0.000 0.193 184 C C 1.215 176.157 174.990 -0.081 0.000 1.515 184 C CA -0.861 58.079 59.018 -0.131 0.000 1.340 184 C CB -1.021 26.750 27.740 0.053 0.000 1.928 184 C HN 0.809 nan 8.230 nan 0.000 0.510 185 E N 2.250 122.343 120.200 -0.178 0.000 2.005 185 E HA 0.165 4.515 4.350 0.000 0.000 0.191 185 E C 1.794 178.443 176.600 0.081 0.000 0.987 185 E CA 1.220 57.622 56.400 0.004 0.000 0.814 185 E CB -0.039 29.697 29.700 0.061 0.000 0.772 185 E HN 0.813 nan 8.360 nan 0.000 0.453 186 G N 0.758 109.661 108.800 0.171 0.000 2.529 186 G HA2 -0.024 3.936 3.960 0.000 0.000 0.277 186 G HA3 -0.024 3.936 3.960 0.000 0.000 0.277 186 G C -0.387 174.567 174.900 0.089 0.000 1.383 186 G CA -0.507 44.674 45.100 0.135 0.000 1.050 186 G HN 0.084 nan 8.290 nan 0.000 0.526 187 E N 0.506 120.744 120.200 0.063 0.000 2.404 187 E HA 0.175 4.525 4.350 0.000 0.000 0.261 187 E C -2.116 174.504 176.600 0.032 0.000 1.074 187 E CA -1.011 55.411 56.400 0.037 0.000 0.917 187 E CB 0.382 30.095 29.700 0.021 0.000 0.965 187 E HN 0.138 nan 8.360 nan 0.000 0.433 188 P HA -0.013 nan 4.420 nan 0.000 0.267 188 P C -0.498 176.789 177.300 -0.021 0.000 1.205 188 P CA -0.005 63.085 63.100 -0.018 0.000 0.765 188 P CB 0.337 32.009 31.700 -0.046 0.000 0.828 189 I N 3.558 124.114 120.570 -0.024 0.000 2.683 189 I HA -0.037 4.133 4.170 0.000 0.000 0.286 189 I C 1.145 177.235 176.117 -0.045 0.000 1.175 189 I CA 0.268 61.554 61.300 -0.025 0.000 1.429 189 I CB -0.235 37.757 38.000 -0.014 0.000 1.371 189 I HN 0.314 nan 8.210 nan 0.000 0.569 190 K N 5.887 126.266 120.400 -0.035 0.000 2.412 190 K HA 0.002 4.322 4.320 0.000 0.000 0.281 190 K C 1.125 177.697 176.600 -0.047 0.000 1.027 190 K CA -0.203 56.060 56.287 -0.040 0.000 0.989 190 K CB 1.086 33.567 32.500 -0.031 0.000 0.935 190 K HN 0.378 nan 8.250 nan 0.000 0.475 191 R N 3.144 123.612 120.500 -0.054 0.000 2.080 191 R HA -0.208 4.132 4.340 0.000 0.000 0.236 191 R C 1.209 177.482 176.300 -0.045 0.000 1.137 191 R CA 2.041 58.108 56.100 -0.056 0.000 0.943 191 R CB -0.019 30.246 30.300 -0.058 0.000 0.846 191 R HN 0.693 nan 8.270 nan 0.000 0.431 192 E N -0.130 120.047 120.200 -0.039 0.000 2.160 192 E HA -0.200 4.150 4.350 0.000 0.000 0.195 192 E C 1.484 178.064 176.600 -0.033 0.000 0.991 192 E CA 1.464 57.844 56.400 -0.034 0.000 0.810 192 E CB -0.122 29.560 29.700 -0.030 0.000 0.742 192 E HN 0.482 nan 8.360 nan 0.000 0.466 193 D N 0.600 120.980 120.400 -0.032 0.000 2.097 193 D HA -0.142 4.499 4.640 0.000 0.000 0.195 193 D C 1.822 178.103 176.300 -0.031 0.000 0.989 193 D CA 0.914 54.895 54.000 -0.030 0.000 0.827 193 D CB -0.122 40.662 40.800 -0.027 0.000 0.966 193 D HN 0.075 nan 8.370 nan 0.000 0.456 194 E N 0.474 120.655 120.200 -0.033 0.000 2.216 194 E HA -0.079 4.271 4.350 0.000 0.000 0.192 194 E C 1.879 178.460 176.600 -0.033 0.000 0.988 194 E CA 0.476 56.858 56.400 -0.031 0.000 0.834 194 E CB 0.084 29.764 29.700 -0.033 0.000 0.772 194 E HN 0.353 nan 8.360 nan 0.000 0.479 195 E N 0.585 120.764 120.200 -0.036 0.000 2.152 195 E HA -0.127 4.224 4.350 0.000 0.000 0.192 195 E C 1.708 178.286 176.600 -0.037 0.000 0.983 195 E CA 0.467 56.846 56.400 -0.035 0.000 0.818 195 E CB -0.019 29.660 29.700 -0.035 0.000 0.758 195 E HN 0.373 nan 8.360 nan 0.000 0.467 196 E N 0.273 120.450 120.200 -0.038 0.000 2.427 196 E HA -0.032 4.318 4.350 0.000 0.000 0.196 196 E C 1.839 178.410 176.600 -0.047 0.000 1.028 196 E CA 0.241 56.616 56.400 -0.042 0.000 0.864 196 E CB 0.200 29.877 29.700 -0.040 0.000 0.813 196 E HN -0.036 nan 8.360 nan 0.000 0.514 197 S N -0.388 115.287 115.700 -0.042 0.000 2.421 197 S HA 0.047 4.517 4.470 0.000 0.000 0.224 197 S C 1.739 176.312 174.600 -0.045 0.000 1.035 197 S CA 0.143 58.317 58.200 -0.043 0.000 0.953 197 S CB 0.104 63.285 63.200 -0.032 0.000 0.810 197 S HN 0.226 nan 8.310 nan 0.000 0.497 198 L N 1.820 123.020 121.223 -0.039 0.000 2.093 198 L HA -0.037 4.304 4.340 0.000 0.000 0.208 198 L C 2.184 179.024 176.870 -0.050 0.000 1.085 198 L CA 0.854 55.670 54.840 -0.039 0.000 0.755 198 L CB -0.492 41.548 42.059 -0.032 0.000 0.904 198 L HN 0.245 nan 8.230 nan 0.000 0.435 199 N N 0.266 118.935 118.700 -0.052 0.000 2.184 199 N HA -0.168 4.572 4.740 0.000 0.000 0.190 199 N C 0.291 175.755 175.510 -0.077 0.000 1.011 199 N CA 0.636 53.650 53.050 -0.061 0.000 0.867 199 N CB -0.230 38.223 38.487 -0.056 0.000 0.993 199 N HN 0.342 nan 8.380 nan 0.000 0.433 200 E N 0.375 120.525 120.200 -0.082 0.000 2.708 200 E HA -0.081 4.269 4.350 0.000 0.000 0.260 200 E C -0.315 176.212 176.600 -0.122 0.000 0.937 200 E CA 0.219 56.555 56.400 -0.106 0.000 0.953 200 E CB 0.863 30.498 29.700 -0.109 0.000 0.915 200 E HN -0.058 nan 8.360 nan 0.000 0.487 201 V N 3.023 122.849 119.914 -0.148 0.000 2.488 201 V HA 0.356 4.476 4.120 0.000 0.000 0.277 201 V C 0.857 176.826 176.094 -0.207 0.000 1.046 201 V CA 0.052 62.257 62.300 -0.158 0.000 0.986 201 V CB 1.207 32.935 31.823 -0.158 0.000 0.989 201 V HN 0.756 nan 8.190 nan 0.000 0.475 202 G N 2.130 110.819 108.800 -0.184 0.000 2.816 202 G HA2 0.461 4.422 3.960 0.000 0.000 0.288 202 G HA3 0.461 4.422 3.960 0.000 0.000 0.288 202 G C -0.113 174.687 174.900 -0.166 0.000 1.334 202 G CA -0.580 44.368 45.100 -0.252 0.000 0.978 202 G HN 0.607 nan 8.290 nan 0.000 0.493 203 Y N -0.544 119.731 120.300 -0.042 0.000 2.465 203 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 203 Y C 2.124 178.010 175.900 -0.024 0.000 1.150 203 Y CA 0.855 58.938 58.100 -0.028 0.000 1.293 203 Y CB 0.291 38.743 38.460 -0.014 0.000 0.977 203 Y HN 0.310 nan 8.280 nan 0.000 0.556 204 D N -0.377 120.082 120.400 0.098 0.000 2.312 204 D HA -0.118 4.522 4.640 0.000 0.000 0.211 204 D C 1.099 177.410 176.300 0.018 0.000 0.964 204 D CA 0.978 55.008 54.000 0.049 0.000 0.877 204 D CB -0.228 40.586 40.800 0.022 0.000 0.924 204 D HN 0.417 nan 8.370 nan 0.000 0.515 205 D N 0.027 120.426 120.400 -0.001 0.000 2.340 205 D HA 0.044 4.684 4.640 0.000 0.000 0.220 205 D C 0.417 176.714 176.300 -0.005 0.000 1.039 205 D CA -0.028 53.953 54.000 -0.032 0.000 0.866 205 D CB 0.828 41.585 40.800 -0.070 0.000 0.913 205 D HN 0.240 nan 8.370 nan 0.000 0.523 206 I N 0.311 120.903 120.570 0.036 0.000 2.382 206 I HA 0.453 4.624 4.170 0.000 0.000 0.285 206 I C -0.144 176.004 176.117 0.052 0.000 1.007 206 I CA -0.443 60.889 61.300 0.054 0.000 1.142 206 I CB 1.573 39.619 38.000 0.078 0.000 1.289 206 I HN -0.187 nan 8.210 nan 0.000 0.453 207 G N 4.138 112.967 108.800 0.048 0.000 2.417 207 G HA2 0.509 4.470 3.960 0.000 0.000 0.334 207 G HA3 0.509 4.470 3.960 0.000 0.000 0.334 207 G C 0.482 175.402 174.900 0.033 0.000 1.150 207 G CA -0.488 44.636 45.100 0.041 0.000 0.923 207 G HN 1.517 nan 8.290 nan 0.000 0.485 208 G N -1.126 107.687 108.800 0.022 0.000 2.305 208 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 208 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 208 G C 0.538 175.443 174.900 0.008 0.000 1.036 208 G CA 0.495 45.604 45.100 0.014 0.000 0.887 208 G HN 1.088 nan 8.290 nan 0.000 0.505 209 C N -0.796 118.508 119.300 0.008 0.000 3.486 209 C HA 0.313 4.773 4.460 0.000 0.000 0.264 209 C C 2.254 177.239 174.990 -0.009 0.000 1.756 209 C CA -0.200 58.819 59.018 0.002 0.000 1.764 209 C CB -0.495 27.253 27.740 0.014 0.000 3.238 209 C HN 0.691 nan 8.230 nan 0.000 0.524 210 R N 1.496 121.989 120.500 -0.011 0.000 2.094 210 R HA -0.203 4.137 4.340 0.000 0.000 0.239 210 R C 2.223 178.508 176.300 -0.026 0.000 1.137 210 R CA 1.580 57.667 56.100 -0.023 0.000 0.943 210 R CB -0.134 30.157 30.300 -0.015 0.000 0.850 210 R HN 0.482 nan 8.270 nan 0.000 0.433 211 K N 0.611 121.001 120.400 -0.016 0.000 2.063 211 K HA -0.240 4.080 4.320 0.000 0.000 0.208 211 K C 2.056 178.649 176.600 -0.012 0.000 1.048 211 K CA 1.833 58.114 56.287 -0.011 0.000 0.928 211 K CB 0.106 32.602 32.500 -0.006 0.000 0.713 211 K HN 0.145 nan 8.250 nan 0.000 0.442 212 Q N 0.332 120.123 119.800 -0.015 0.000 2.137 212 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 212 Q C 2.050 178.042 176.000 -0.012 0.000 0.960 212 Q CA 0.857 56.655 55.803 -0.009 0.000 0.847 212 Q CB 0.007 28.738 28.738 -0.011 0.000 0.915 212 Q HN 0.252 nan 8.270 nan 0.000 0.448 213 L N 0.067 121.265 121.223 -0.041 0.000 2.083 213 L HA -0.184 4.156 4.340 0.000 0.000 0.209 213 L C 2.356 179.155 176.870 -0.118 0.000 1.083 213 L CA 1.045 55.820 54.840 -0.108 0.000 0.752 213 L CB -0.679 41.269 42.059 -0.185 0.000 0.899 213 L HN 0.243 nan 8.230 nan 0.000 0.433 214 A N -0.342 122.433 122.820 -0.075 0.000 1.883 214 A HA -0.277 4.043 4.320 0.000 0.000 0.217 214 A C 2.250 179.830 177.584 -0.007 0.000 1.186 214 A CA 1.769 53.780 52.037 -0.044 0.000 0.624 214 A CB -0.524 18.461 19.000 -0.025 0.000 0.822 214 A HN 0.487 nan 8.150 nan 0.000 0.444 215 Q N -0.828 118.976 119.800 0.007 0.000 2.124 215 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 215 Q C 2.042 178.070 176.000 0.047 0.000 0.977 215 Q CA 1.523 57.346 55.803 0.033 0.000 0.850 215 Q CB -0.301 28.458 28.738 0.036 0.000 0.901 215 Q HN 0.750 nan 8.270 nan 0.000 0.429 216 I N 0.652 121.245 120.570 0.039 0.000 2.315 216 I HA -0.263 3.907 4.170 0.000 0.000 0.248 216 I C 2.146 178.304 176.117 0.068 0.000 1.117 216 I CA 1.148 62.490 61.300 0.070 0.000 1.404 216 I CB -0.088 37.970 38.000 0.097 0.000 1.071 216 I HN 0.089 nan 8.210 nan 0.000 0.419 217 K N 0.396 120.810 120.400 0.023 0.000 2.148 217 K HA -0.169 4.151 4.320 0.000 0.000 0.204 217 K C 1.970 178.622 176.600 0.087 0.000 1.050 217 K CA 1.231 57.542 56.287 0.040 0.000 0.942 217 K CB -0.090 32.398 32.500 -0.020 0.000 0.724 217 K HN 0.378 nan 8.250 nan 0.000 0.446 218 E N 0.390 120.641 120.200 0.086 0.000 2.047 218 E HA -0.120 4.230 4.350 0.000 0.000 0.191 218 E C 1.909 178.603 176.600 0.158 0.000 0.987 218 E CA 1.284 57.766 56.400 0.137 0.000 0.799 218 E CB 0.065 29.832 29.700 0.112 0.000 0.752 218 E HN 0.234 nan 8.360 nan 0.000 0.449 219 M N -0.525 119.131 119.600 0.094 0.000 2.486 219 M HA -0.035 4.445 4.480 0.000 0.000 0.264 219 M C 1.701 178.006 176.300 0.009 0.000 1.125 219 M CA 0.501 55.825 55.300 0.040 0.000 1.144 219 M CB 0.811 33.434 32.600 0.038 0.000 1.353 219 M HN -0.016 nan 8.290 nan 0.000 0.466 220 V N -1.580 118.369 119.914 0.058 0.000 2.721 220 V HA 0.031 4.152 4.120 0.000 0.000 0.236 220 V C 1.908 178.053 176.094 0.085 0.000 1.116 220 V CA 0.901 63.241 62.300 0.067 0.000 1.148 220 V CB -0.372 31.522 31.823 0.118 0.000 0.886 220 V HN 0.181 nan 8.190 nan 0.000 0.490 221 E N 0.698 120.967 120.200 0.116 0.000 2.046 221 E HA -0.147 4.204 4.350 0.000 0.000 0.190 221 E C 1.951 178.633 176.600 0.136 0.000 0.982 221 E CA 1.129 57.604 56.400 0.125 0.000 0.800 221 E CB -0.414 29.367 29.700 0.136 0.000 0.756 221 E HN 0.315 nan 8.360 nan 0.000 0.449 222 L N 0.718 122.053 121.223 0.186 0.000 2.012 222 L HA -0.098 4.243 4.340 0.000 0.000 0.210 222 L C -1.074 176.019 176.870 0.371 0.000 1.073 222 L CA 2.012 57.032 54.840 0.299 0.000 0.748 222 L CB -1.143 41.125 42.059 0.348 0.000 0.891 222 L HN 0.184 nan 8.230 nan 0.000 0.431 223 P HA -0.078 nan 4.420 nan 0.000 0.222 223 P C 1.912 179.260 177.300 0.078 0.000 1.153 223 P CA 1.275 64.392 63.100 0.030 0.000 0.798 223 P CB 0.070 31.526 31.700 -0.405 0.000 0.796 224 L N -1.354 119.906 121.223 0.061 0.000 2.162 224 L HA 0.035 4.376 4.340 0.000 0.000 0.205 224 L C 2.621 179.479 176.870 -0.019 0.000 1.086 224 L CA 0.943 55.806 54.840 0.038 0.000 0.778 224 L CB -0.437 41.651 42.059 0.047 0.000 0.928 224 L HN -0.174 nan 8.230 nan 0.000 0.446 225 R N -0.706 119.765 120.500 -0.047 0.000 2.119 225 R HA 0.049 4.389 4.340 0.000 0.000 0.222 225 R C 0.272 176.277 176.300 -0.491 0.000 1.088 225 R CA 0.840 56.784 56.100 -0.260 0.000 0.984 225 R CB -0.008 30.120 30.300 -0.287 0.000 0.884 225 R HN 0.394 nan 8.270 nan 0.000 0.447 226 H N 0.245 119.386 119.070 0.119 0.000 2.379 226 H HA 0.203 4.759 4.556 0.000 0.000 0.229 226 H C -1.804 173.649 175.328 0.209 0.000 1.423 226 H CA -1.803 54.320 56.048 0.126 0.000 1.375 226 H CB 1.258 31.080 29.762 0.100 0.000 1.592 226 H HN 0.034 nan 8.280 nan 0.000 0.507 227 P HA -0.110 nan 4.420 nan 0.000 0.220 227 P C 1.567 179.034 177.300 0.277 0.000 1.148 227 P CA 0.921 64.192 63.100 0.285 0.000 0.803 227 P CB 0.343 32.169 31.700 0.211 0.000 0.782 228 A N 0.284 123.225 122.820 0.200 0.000 1.948 228 A HA -0.188 4.132 4.320 0.000 0.000 0.220 228 A C 2.392 180.042 177.584 0.111 0.000 1.177 228 A CA 1.419 53.540 52.037 0.141 0.000 0.636 228 A CB -1.651 17.415 19.000 0.110 0.000 0.815 228 A HN 0.162 nan 8.150 nan 0.000 0.449 229 L N -2.112 119.170 121.223 0.097 0.000 1.994 229 L HA -0.180 4.160 4.340 0.000 0.000 0.208 229 L C 2.528 179.335 176.870 -0.106 0.000 1.071 229 L CA 1.732 56.529 54.840 -0.073 0.000 0.745 229 L CB -0.440 41.478 42.059 -0.234 0.000 0.892 229 L HN 0.470 nan 8.230 nan 0.000 0.431 230 F N -0.544 119.440 119.950 0.057 0.000 2.146 230 F HA -0.195 4.333 4.527 0.000 0.000 0.298 230 F C 2.610 178.437 175.800 0.044 0.000 1.096 230 F CA 1.058 59.088 58.000 0.049 0.000 1.275 230 F CB -0.362 38.669 39.000 0.053 0.000 1.008 230 F HN -0.094 nan 8.300 nan 0.000 0.480 231 K N 0.750 121.293 120.400 0.239 0.000 2.057 231 K HA -0.071 4.249 4.320 0.000 0.000 0.207 231 K C 2.240 178.894 176.600 0.091 0.000 1.049 231 K CA 1.258 57.633 56.287 0.146 0.000 0.931 231 K CB -0.684 31.897 32.500 0.134 0.000 0.714 231 K HN 0.235 nan 8.250 nan 0.000 0.440 232 A N 1.046 123.905 122.820 0.066 0.000 1.902 232 A HA -0.128 4.192 4.320 0.000 0.000 0.217 232 A C 2.280 179.875 177.584 0.018 0.000 1.181 232 A CA 1.358 53.414 52.037 0.031 0.000 0.623 232 A CB -0.521 18.486 19.000 0.011 0.000 0.818 232 A HN 0.349 nan 8.150 nan 0.000 0.443 233 I N -1.347 119.226 120.570 0.005 0.000 2.493 233 I HA 0.035 4.205 4.170 0.000 0.000 0.254 233 I C 1.335 177.470 176.117 0.031 0.000 1.160 233 I CA 1.276 62.574 61.300 -0.002 0.000 1.445 233 I CB 0.063 38.035 38.000 -0.047 0.000 1.086 233 I HN 0.513 nan 8.210 nan 0.000 0.433 234 G N 0.754 109.590 108.800 0.059 0.000 2.215 234 G HA2 -0.152 3.808 3.960 0.000 0.000 0.198 234 G HA3 -0.152 3.808 3.960 0.000 0.000 0.198 234 G C -0.383 174.571 174.900 0.090 0.000 1.047 234 G CA -0.046 45.094 45.100 0.067 0.000 0.747 234 G HN 0.212 nan 8.290 nan 0.000 0.495 235 V N 0.118 120.113 119.914 0.135 0.000 2.686 235 V HA 0.467 4.588 4.120 0.000 0.000 0.306 235 V C 0.335 176.542 176.094 0.188 0.000 1.065 235 V CA -1.127 61.275 62.300 0.170 0.000 0.894 235 V CB 1.951 33.898 31.823 0.206 0.000 1.004 235 V HN 0.344 nan 8.190 nan 0.000 0.424 236 K N 6.223 126.692 120.400 0.114 0.000 2.322 236 K HA 0.349 4.669 4.320 0.000 0.000 0.283 236 K C -2.316 174.257 176.600 -0.044 0.000 1.042 236 K CA -1.183 55.127 56.287 0.038 0.000 0.958 236 K CB 0.746 33.261 32.500 0.025 0.000 0.984 236 K HN 0.426 nan 8.250 nan 0.000 0.473 237 P HA 0.164 nan 4.420 nan 0.000 0.276 237 P C -2.607 174.520 177.300 -0.289 0.000 1.230 237 P CA -1.402 61.432 63.100 -0.442 0.000 0.776 237 P CB 0.209 31.519 31.700 -0.650 0.000 0.888 238 P HA 0.091 nan 4.420 nan 0.000 0.266 238 P C 0.815 177.982 177.300 -0.222 0.000 1.195 238 P CA 0.013 62.979 63.100 -0.223 0.000 0.768 238 P CB 0.426 32.036 31.700 -0.150 0.000 0.838 239 R N 1.711 122.065 120.500 -0.244 0.000 2.437 239 R HA 0.324 4.664 4.340 0.000 0.000 0.257 239 R C 0.210 176.349 176.300 -0.267 0.000 0.927 239 R CA -0.111 55.850 56.100 -0.231 0.000 1.078 239 R CB 0.372 30.537 30.300 -0.224 0.000 1.161 239 R HN 0.469 nan 8.270 nan 0.000 0.529 240 G N 2.234 110.868 108.800 -0.277 0.000 2.744 240 G HA2 0.526 4.486 3.960 0.000 0.000 0.286 240 G HA3 0.526 4.486 3.960 0.000 0.000 0.286 240 G C -1.010 173.889 174.900 -0.001 0.000 1.497 240 G CA -0.516 44.377 45.100 -0.347 0.000 1.070 240 G HN 0.052 nan 8.290 nan 0.000 0.539 241 I N 2.534 123.201 120.570 0.162 0.000 2.406 241 I HA 0.448 4.618 4.170 0.000 0.000 0.290 241 I C -0.684 175.571 176.117 0.230 0.000 0.999 241 I CA -1.599 59.806 61.300 0.174 0.000 1.124 241 I CB 1.486 39.543 38.000 0.095 0.000 1.289 241 I HN 0.335 nan 8.210 nan 0.000 0.441 242 L N 7.171 128.499 121.223 0.175 0.000 2.294 242 L HA 0.500 4.840 4.340 0.000 0.000 0.283 242 L C -0.730 176.220 176.870 0.133 0.000 1.015 242 L CA -0.176 54.697 54.840 0.056 0.000 0.831 242 L CB 0.874 42.928 42.059 -0.009 0.000 1.217 242 L HN 0.387 nan 8.230 nan 0.000 0.420 243 L N 6.554 127.822 121.223 0.076 0.000 2.290 243 L HA 0.399 4.739 4.340 0.000 0.000 0.284 243 L C -0.666 176.297 176.870 0.156 0.000 1.078 243 L CA -0.601 54.306 54.840 0.112 0.000 0.815 243 L CB 0.286 42.430 42.059 0.142 0.000 1.162 243 L HN 0.675 nan 8.230 nan 0.000 0.435 244 Y N 1.125 121.434 120.300 0.014 0.000 2.609 244 Y HA 0.961 5.511 4.550 0.000 0.000 0.342 244 Y C -0.089 175.821 175.900 0.017 0.000 1.058 244 Y CA -0.856 57.247 58.100 0.005 0.000 1.055 244 Y CB 2.234 40.687 38.460 -0.012 0.000 1.292 244 Y HN 0.673 nan 8.280 nan 0.000 0.476 245 G N 0.703 109.531 108.800 0.047 0.000 2.336 245 G HA2 0.387 4.347 3.960 0.000 0.000 0.300 245 G HA3 0.387 4.347 3.960 0.000 0.000 0.300 245 G C -3.548 171.374 174.900 0.036 0.000 1.375 245 G CA -1.283 43.799 45.100 -0.030 0.000 0.885 245 G HN 0.513 nan 8.290 nan 0.000 0.599 246 P HA 0.304 nan 4.420 nan 0.000 0.271 246 P C -2.458 174.847 177.300 0.008 0.000 1.233 246 P CA -0.805 62.303 63.100 0.013 0.000 0.789 246 P CB -0.086 31.610 31.700 -0.006 0.000 0.951 247 P HA 0.055 nan 4.420 nan 0.000 0.264 247 P C 0.766 178.063 177.300 -0.005 0.000 1.193 247 P CA 1.406 64.508 63.100 0.003 0.000 0.763 247 P CB -0.115 31.583 31.700 -0.003 0.000 0.810 248 G N 2.259 111.060 108.800 0.002 0.000 2.137 248 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 248 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 248 G C 0.810 175.711 174.900 0.002 0.000 1.002 248 G CA 0.534 45.634 45.100 -0.000 0.000 0.702 248 G HN 0.607 nan 8.290 nan 0.000 0.515 249 T N -3.414 111.142 114.554 0.004 0.000 3.054 249 T HA 0.456 4.806 4.350 0.000 0.000 0.259 249 T C 2.003 176.711 174.700 0.014 0.000 1.092 249 T CA 1.620 63.721 62.100 0.002 0.000 1.121 249 T CB 0.579 69.439 68.868 -0.014 0.000 0.912 249 T HN 2.052 nan 8.240 nan 0.000 0.489 250 G N 0.926 109.739 108.800 0.022 0.000 2.276 250 G HA2 -0.118 3.842 3.960 0.000 0.000 0.177 250 G HA3 -0.118 3.842 3.960 0.000 0.000 0.177 250 G C 0.668 175.589 174.900 0.035 0.000 1.017 250 G CA 0.074 45.192 45.100 0.029 0.000 0.750 250 G HN 0.458 nan 8.290 nan 0.000 0.506 251 K N 0.180 120.610 120.400 0.050 0.000 2.002 251 K HA -0.034 4.287 4.320 0.000 0.000 0.209 251 K C 2.504 179.136 176.600 0.053 0.000 1.048 251 K CA 1.965 58.310 56.287 0.096 0.000 0.930 251 K CB -0.397 32.184 32.500 0.135 0.000 0.714 251 K HN 0.224 nan 8.250 nan 0.000 0.438 252 T N 2.063 116.625 114.554 0.014 0.000 2.746 252 T HA -0.133 4.217 4.350 0.000 0.000 0.267 252 T C 1.813 176.437 174.700 -0.126 0.000 1.039 252 T CA 1.058 63.113 62.100 -0.075 0.000 1.142 252 T CB -0.261 68.587 68.868 -0.033 0.000 0.866 252 T HN 0.077 nan 8.240 nan 0.000 0.444 253 L N 0.848 122.033 121.223 -0.063 0.000 2.042 253 L HA -0.033 4.307 4.340 0.000 0.000 0.210 253 L C 2.171 178.993 176.870 -0.080 0.000 1.076 253 L CA 1.581 56.382 54.840 -0.065 0.000 0.749 253 L CB -0.486 41.564 42.059 -0.015 0.000 0.893 253 L HN 0.266 nan 8.230 nan 0.000 0.432 254 I N -0.807 119.743 120.570 -0.035 0.000 2.286 254 I HA -0.301 3.869 4.170 0.000 0.000 0.248 254 I C 2.571 178.633 176.117 -0.092 0.000 1.115 254 I CA 1.108 62.415 61.300 0.012 0.000 1.392 254 I CB -0.594 37.467 38.000 0.102 0.000 1.065 254 I HN 0.361 nan 8.210 nan 0.000 0.418 255 A N 0.896 123.543 122.820 -0.288 0.000 1.877 255 A HA -0.192 4.128 4.320 0.000 0.000 0.216 255 A C 2.370 179.653 177.584 -0.501 0.000 1.186 255 A CA 1.402 53.052 52.037 -0.645 0.000 0.620 255 A CB -0.431 17.759 19.000 -1.350 0.000 0.822 255 A HN 0.253 nan 8.150 nan 0.000 0.443 256 R N -0.313 119.953 120.500 -0.391 0.000 2.092 256 R HA -0.034 4.306 4.340 0.000 0.000 0.231 256 R C 2.390 178.448 176.300 -0.403 0.000 1.119 256 R CA 1.340 57.212 56.100 -0.382 0.000 0.970 256 R CB -1.144 29.003 30.300 -0.255 0.000 0.864 256 R HN 0.535 nan 8.270 nan 0.000 0.440 257 A N 0.910 123.532 122.820 -0.330 0.000 1.877 257 A HA -0.095 4.225 4.320 0.000 0.000 0.216 257 A C 2.514 179.768 177.584 -0.550 0.000 1.186 257 A CA 1.487 53.278 52.037 -0.410 0.000 0.620 257 A CB -0.631 18.187 19.000 -0.303 0.000 0.822 257 A HN 0.081 nan 8.150 nan 0.000 0.443 258 V N 0.046 119.745 119.914 -0.359 0.000 2.287 258 V HA -0.285 3.835 4.120 0.000 0.000 0.248 258 V C 3.090 178.907 176.094 -0.461 0.000 1.053 258 V CA 2.012 64.189 62.300 -0.206 0.000 1.027 258 V CB -1.381 30.523 31.823 0.136 0.000 0.646 258 V HN 0.632 nan 8.190 nan 0.000 0.447 259 A N 0.412 122.612 122.820 -1.034 0.000 1.927 259 A HA -0.344 3.976 4.320 0.000 0.000 0.220 259 A C 1.977 179.181 177.584 -0.633 0.000 1.185 259 A CA 2.760 53.936 52.037 -1.436 0.000 0.639 259 A CB -0.897 17.172 19.000 -1.551 0.000 0.820 259 A HN 0.750 nan 8.150 nan 0.000 0.451 260 N N -1.350 117.053 118.700 -0.494 0.000 2.424 260 N HA -0.006 4.734 4.740 0.000 0.000 0.178 260 N C 1.331 176.675 175.510 -0.277 0.000 1.060 260 N CA 0.577 53.427 53.050 -0.334 0.000 0.901 260 N CB 0.126 38.434 38.487 -0.299 0.000 0.979 260 N HN 0.451 nan 8.380 nan 0.000 0.451 261 E N 0.411 120.406 120.200 -0.342 0.000 2.364 261 E HA -0.000 4.350 4.350 0.000 0.000 0.196 261 E C 0.640 177.194 176.600 -0.076 0.000 0.990 261 E CA 0.444 56.677 56.400 -0.278 0.000 0.886 261 E CB 0.392 29.699 29.700 -0.656 0.000 0.866 261 E HN 0.344 nan 8.360 nan 0.000 0.493 262 T N -2.388 112.140 114.554 -0.043 0.000 2.913 262 T HA 0.360 4.711 4.350 0.000 0.000 0.287 262 T C 1.299 176.034 174.700 0.059 0.000 1.008 262 T CA -0.155 61.982 62.100 0.063 0.000 1.067 262 T CB 1.803 70.747 68.868 0.126 0.000 0.996 262 T HN -0.021 nan 8.240 nan 0.000 0.513 263 G N 0.429 109.274 108.800 0.075 0.000 2.534 263 G HA2 0.342 4.302 3.960 0.000 0.000 0.217 263 G HA3 0.342 4.302 3.960 0.000 0.000 0.217 263 G C 0.683 175.639 174.900 0.093 0.000 1.128 263 G CA 0.153 45.293 45.100 0.066 0.000 0.784 263 G HN 1.186 nan 8.290 nan 0.000 0.542 264 A N -0.039 122.854 122.820 0.121 0.000 2.351 264 A HA 0.545 4.865 4.320 0.000 0.000 0.257 264 A C -0.347 177.376 177.584 0.233 0.000 1.087 264 A CA -0.758 51.380 52.037 0.168 0.000 0.798 264 A CB 0.298 19.399 19.000 0.169 0.000 1.033 264 A HN 0.314 nan 8.150 nan 0.000 0.488 265 F N 1.670 121.685 119.950 0.109 0.000 2.538 265 F HA 0.423 4.950 4.527 0.000 0.000 0.371 265 F C -0.525 175.405 175.800 0.216 0.000 1.087 265 F CA -0.003 58.081 58.000 0.141 0.000 1.250 265 F CB 0.096 39.156 39.000 0.101 0.000 1.110 265 F HN 0.433 nan 8.300 nan 0.000 0.570 266 F N 7.437 126.997 119.950 -0.650 0.000 2.495 266 F HA 0.534 5.061 4.527 0.000 0.000 0.327 266 F C -1.776 173.639 175.800 -0.642 0.000 1.103 266 F CA -0.981 56.749 58.000 -0.449 0.000 0.949 266 F CB 1.105 39.954 39.000 -0.251 0.000 1.142 266 F HN 0.396 nan 8.300 nan 0.000 0.457 267 F N 7.179 126.666 119.950 -0.772 0.000 2.539 267 F HA 0.512 5.039 4.527 0.000 0.000 0.328 267 F C -1.708 173.859 175.800 -0.387 0.000 1.148 267 F CA -0.954 56.770 58.000 -0.459 0.000 0.940 267 F CB 1.308 40.138 39.000 -0.283 0.000 1.194 267 F HN 0.368 nan 8.300 nan 0.000 0.438 268 L N 7.008 128.068 121.223 -0.271 0.000 2.292 268 L HA 0.617 4.957 4.340 0.000 0.000 0.284 268 L C -1.086 175.814 176.870 0.049 0.000 1.065 268 L CA -0.097 54.735 54.840 -0.014 0.000 0.806 268 L CB 0.796 42.892 42.059 0.063 0.000 1.175 268 L HN 0.500 nan 8.230 nan 0.000 0.431 269 I N 5.027 125.712 120.570 0.191 0.000 2.418 269 I HA 0.360 4.530 4.170 0.000 0.000 0.287 269 I C -0.727 175.491 176.117 0.169 0.000 1.008 269 I CA -0.648 60.773 61.300 0.202 0.000 1.104 269 I CB 1.459 39.604 38.000 0.242 0.000 1.264 269 I HN 0.546 nan 8.210 nan 0.000 0.438 270 N N 4.837 123.610 118.700 0.123 0.000 2.434 270 N HA 0.202 4.942 4.740 0.000 0.000 0.272 270 N C 1.030 176.595 175.510 0.092 0.000 1.040 270 N CA -0.132 52.981 53.050 0.106 0.000 0.956 270 N CB 1.951 40.481 38.487 0.071 0.000 1.108 270 N HN 0.833 nan 8.380 nan 0.000 0.481 271 G N 3.647 112.498 108.800 0.086 0.000 2.631 271 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 271 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 271 G C -0.926 174.006 174.900 0.053 0.000 1.214 271 G CA 0.974 46.113 45.100 0.065 0.000 0.785 271 G HN 0.486 nan 8.290 nan 0.000 0.596 272 P HA -0.033 nan 4.420 nan 0.000 0.218 272 P C 1.713 179.036 177.300 0.038 0.000 1.149 272 P CA 1.085 64.207 63.100 0.036 0.000 0.817 272 P CB 0.051 31.769 31.700 0.030 0.000 0.785 273 E N -0.407 119.820 120.200 0.046 0.000 2.153 273 E HA -0.151 4.199 4.350 0.000 0.000 0.194 273 E C 1.810 178.442 176.600 0.054 0.000 0.988 273 E CA 1.016 57.444 56.400 0.047 0.000 0.811 273 E CB -0.308 29.422 29.700 0.050 0.000 0.746 273 E HN 0.147 nan 8.360 nan 0.000 0.466 274 I N 0.529 121.137 120.570 0.063 0.000 2.277 274 I HA -0.184 3.987 4.170 0.000 0.000 0.243 274 I C 2.130 178.276 176.117 0.048 0.000 1.094 274 I CA 0.673 62.012 61.300 0.065 0.000 1.393 274 I CB -0.773 37.274 38.000 0.079 0.000 1.078 274 I HN 0.150 nan 8.210 nan 0.000 0.417 275 M N 0.744 120.369 119.600 0.042 0.000 2.700 275 M HA -0.052 4.428 4.480 0.000 0.000 0.249 275 M C 2.187 178.503 176.300 0.027 0.000 1.082 275 M CA 0.835 56.154 55.300 0.032 0.000 1.077 275 M CB -1.544 31.073 32.600 0.029 0.000 1.477 275 M HN 0.316 nan 8.290 nan 0.000 0.529 276 S N -0.967 114.750 115.700 0.029 0.000 2.501 276 S HA 0.074 4.544 4.470 0.000 0.000 0.220 276 S C 0.857 175.472 174.600 0.024 0.000 0.997 276 S CA -0.093 58.122 58.200 0.024 0.000 0.919 276 S CB 0.286 63.501 63.200 0.024 0.000 0.778 276 S HN 0.315 nan 8.310 nan 0.000 0.523 277 K N 0.879 121.296 120.400 0.028 0.000 2.098 277 K HA 0.484 4.804 4.320 0.000 0.000 0.257 277 K C -0.272 176.342 176.600 0.024 0.000 0.999 277 K CA -0.634 55.670 56.287 0.028 0.000 0.924 277 K CB 0.780 33.301 32.500 0.036 0.000 1.028 277 K HN 0.194 nan 8.250 nan 0.000 0.466 278 L N 2.075 123.311 121.223 0.021 0.000 2.529 278 L HA -0.072 4.268 4.340 0.000 0.000 0.287 278 L C 0.206 177.087 176.870 0.018 0.000 1.241 278 L CA -0.159 54.691 54.840 0.018 0.000 0.857 278 L CB 0.337 42.406 42.059 0.016 0.000 1.113 278 L HN 0.758 nan 8.230 nan 0.000 0.504 279 A N 3.132 125.961 122.820 0.015 0.000 2.561 279 A HA 0.359 4.679 4.320 0.000 0.000 0.251 279 A C 1.227 178.818 177.584 0.012 0.000 1.062 279 A CA 0.710 52.755 52.037 0.013 0.000 0.761 279 A CB -0.509 18.498 19.000 0.011 0.000 0.986 279 A HN 1.156 nan 8.150 nan 0.000 0.510 280 G N 1.470 110.278 108.800 0.012 0.000 2.527 280 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 280 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 280 G C 1.174 176.083 174.900 0.015 0.000 1.177 280 G CA 0.712 45.818 45.100 0.010 0.000 0.695 280 G HN 0.803 nan 8.290 nan 0.000 0.517 281 E N 1.369 121.581 120.200 0.019 0.000 2.204 281 E HA -0.124 4.226 4.350 0.000 0.000 0.195 281 E C 2.689 179.309 176.600 0.034 0.000 0.990 281 E CA 1.971 58.387 56.400 0.026 0.000 0.821 281 E CB -0.142 29.573 29.700 0.026 0.000 0.750 281 E HN 0.729 nan 8.360 nan 0.000 0.477 282 S N 0.529 116.248 115.700 0.032 0.000 2.345 282 S HA -0.160 4.310 4.470 0.000 0.000 0.220 282 S C 1.821 176.444 174.600 0.038 0.000 1.031 282 S CA 1.076 59.300 58.200 0.040 0.000 0.996 282 S CB -0.388 62.834 63.200 0.036 0.000 0.882 282 S HN 0.200 nan 8.310 nan 0.000 0.445 283 E N 1.641 121.854 120.200 0.022 0.000 2.118 283 E HA -0.119 4.232 4.350 0.000 0.000 0.195 283 E C 2.291 178.897 176.600 0.009 0.000 0.992 283 E CA 1.216 57.620 56.400 0.008 0.000 0.804 283 E CB -0.366 29.331 29.700 -0.005 0.000 0.741 283 E HN 0.615 nan 8.360 nan 0.000 0.458 284 S N 0.497 116.208 115.700 0.018 0.000 2.359 284 S HA -0.226 4.245 4.470 0.000 0.000 0.224 284 S C 1.680 176.306 174.600 0.043 0.000 1.035 284 S CA 1.831 60.045 58.200 0.024 0.000 1.018 284 S CB -0.364 62.852 63.200 0.025 0.000 0.876 284 S HN 0.302 nan 8.310 nan 0.000 0.448 285 N N 0.529 119.266 118.700 0.063 0.000 2.244 285 N HA 0.050 4.790 4.740 0.000 0.000 0.183 285 N C 1.830 177.409 175.510 0.115 0.000 1.016 285 N CA 1.090 54.199 53.050 0.099 0.000 0.866 285 N CB -0.196 38.359 38.487 0.114 0.000 0.980 285 N HN 0.341 nan 8.380 nan 0.000 0.430 286 L N 0.932 122.212 121.223 0.095 0.000 2.027 286 L HA -0.119 4.221 4.340 0.000 0.000 0.206 286 L C 2.467 179.401 176.870 0.107 0.000 1.074 286 L CA 1.173 56.083 54.840 0.116 0.000 0.745 286 L CB -0.179 41.911 42.059 0.053 0.000 0.898 286 L HN 0.189 nan 8.230 nan 0.000 0.433 287 R N -0.188 120.329 120.500 0.028 0.000 2.081 287 R HA -0.224 4.116 4.340 0.000 0.000 0.235 287 R C 2.256 178.578 176.300 0.037 0.000 1.131 287 R CA 1.387 57.492 56.100 0.008 0.000 0.960 287 R CB -0.257 30.032 30.300 -0.017 0.000 0.856 287 R HN 0.078 nan 8.270 nan 0.000 0.436 288 K N 0.797 121.212 120.400 0.026 0.000 2.209 288 K HA -0.048 4.272 4.320 0.000 0.000 0.204 288 K C 1.742 178.265 176.600 -0.129 0.000 1.048 288 K CA 1.373 57.659 56.287 -0.002 0.000 0.940 288 K CB -0.152 32.379 32.500 0.052 0.000 0.729 288 K HN 0.172 nan 8.250 nan 0.000 0.451 289 A N -0.460 122.251 122.820 -0.182 0.000 1.872 289 A HA -0.031 4.289 4.320 0.000 0.000 0.214 289 A C 2.003 179.269 177.584 -0.531 0.000 1.187 289 A CA 1.201 52.827 52.037 -0.686 0.000 0.614 289 A CB -0.747 18.084 19.000 -0.282 0.000 0.826 289 A HN 0.299 nan 8.150 nan 0.000 0.442 290 F N 0.283 120.055 119.950 -0.297 0.000 2.146 290 F HA -0.066 4.461 4.527 0.000 0.000 0.298 290 F C 2.434 178.136 175.800 -0.164 0.000 1.096 290 F CA 1.734 59.617 58.000 -0.195 0.000 1.275 290 F CB -0.458 38.468 39.000 -0.123 0.000 1.008 290 F HN 0.292 nan 8.300 nan 0.000 0.480 291 E N -0.225 120.000 120.200 0.041 0.000 2.085 291 E HA -0.270 4.081 4.350 0.000 0.000 0.194 291 E C 2.026 178.582 176.600 -0.073 0.000 0.994 291 E CA 1.539 57.931 56.400 -0.014 0.000 0.801 291 E CB -0.180 29.514 29.700 -0.011 0.000 0.743 291 E HN 0.306 nan 8.360 nan 0.000 0.453 292 E N 0.531 120.651 120.200 -0.133 0.000 2.077 292 E HA -0.172 4.178 4.350 0.000 0.000 0.193 292 E C 1.860 178.381 176.600 -0.132 0.000 0.989 292 E CA 1.291 57.613 56.400 -0.130 0.000 0.800 292 E CB -0.154 29.471 29.700 -0.124 0.000 0.746 292 E HN 0.266 nan 8.360 nan 0.000 0.452 293 A N 0.563 123.312 122.820 -0.119 0.000 1.877 293 A HA -0.242 4.078 4.320 0.000 0.000 0.216 293 A C 2.117 179.667 177.584 -0.057 0.000 1.186 293 A CA 1.836 53.876 52.037 0.006 0.000 0.620 293 A CB -0.697 18.221 19.000 -0.137 0.000 0.822 293 A HN 0.324 nan 8.150 nan 0.000 0.443 294 E N -0.643 119.513 120.200 -0.073 0.000 2.085 294 E HA -0.220 4.131 4.350 0.000 0.000 0.194 294 E C 2.132 178.694 176.600 -0.064 0.000 0.994 294 E CA 1.443 57.816 56.400 -0.045 0.000 0.801 294 E CB -0.083 29.606 29.700 -0.019 0.000 0.743 294 E HN 0.577 nan 8.360 nan 0.000 0.453 295 K N 0.530 120.869 120.400 -0.102 0.000 2.097 295 K HA -0.079 4.242 4.320 0.000 0.000 0.205 295 K C -0.074 176.421 176.600 -0.175 0.000 1.050 295 K CA 0.804 57.019 56.287 -0.119 0.000 0.938 295 K CB 0.044 32.470 32.500 -0.123 0.000 0.718 295 K HN 0.017 nan 8.250 nan 0.000 0.442 296 N N 0.349 118.871 118.700 -0.296 0.000 2.589 296 N HA 0.273 5.013 4.740 0.000 0.000 0.232 296 N C -0.945 174.421 175.510 -0.239 0.000 1.015 296 N CA 0.214 52.998 53.050 -0.444 0.000 0.931 296 N CB 1.480 39.250 38.487 -1.194 0.000 1.150 296 N HN 0.336 nan 8.380 nan 0.000 0.512 297 A N 3.040 125.790 122.820 -0.116 0.000 6.500 297 A HA -0.164 4.157 4.320 0.000 0.000 0.250 297 A C -2.272 175.324 177.584 0.020 0.000 2.143 297 A CA -0.700 51.318 52.037 -0.032 0.000 0.705 297 A CB -1.802 17.203 19.000 0.008 0.000 1.015 297 A HN 0.456 nan 8.150 nan 0.000 0.374 298 P HA 0.437 nan 4.420 nan 0.000 0.262 298 P C -0.231 177.149 177.300 0.134 0.000 1.182 298 P CA 1.239 64.379 63.100 0.066 0.000 0.761 298 P CB 0.430 32.140 31.700 0.016 0.000 0.795 299 A N 3.724 126.627 122.820 0.139 0.000 2.539 299 A HA 0.753 5.073 4.320 0.000 0.000 0.296 299 A C -0.904 176.727 177.584 0.079 0.000 1.073 299 A CA -0.730 51.427 52.037 0.200 0.000 0.700 299 A CB 1.220 20.390 19.000 0.284 0.000 1.296 299 A HN 0.417 nan 8.150 nan 0.000 0.405 300 I N 1.917 122.505 120.570 0.030 0.000 2.389 300 I HA 0.382 4.552 4.170 0.000 0.000 0.288 300 I C -0.797 175.124 176.117 -0.326 0.000 0.999 300 I CA -0.253 60.983 61.300 -0.107 0.000 1.129 300 I CB 1.661 39.654 38.000 -0.010 0.000 1.288 300 I HN 0.467 nan 8.210 nan 0.000 0.444 301 I N 5.992 126.383 120.570 -0.298 0.000 2.321 301 I HA 0.285 4.455 4.170 0.000 0.000 0.291 301 I C -0.795 175.170 176.117 -0.253 0.000 0.998 301 I CA -0.373 60.735 61.300 -0.319 0.000 1.227 301 I CB 1.123 38.861 38.000 -0.436 0.000 1.368 301 I HN 0.446 nan 8.210 nan 0.000 0.466 302 F N 7.588 127.298 119.950 -0.399 0.000 2.375 302 F HA 0.514 5.042 4.527 0.000 0.000 0.361 302 F C -0.090 175.693 175.800 -0.027 0.000 1.117 302 F CA -0.560 57.329 58.000 -0.185 0.000 1.037 302 F CB 0.859 39.764 39.000 -0.158 0.000 1.192 302 F HN 0.267 nan 8.300 nan 0.000 0.452 303 I N 5.393 125.889 120.570 -0.123 0.000 2.282 303 I HA 0.126 4.297 4.170 0.000 0.000 0.290 303 I C -0.353 175.793 176.117 0.049 0.000 1.090 303 I CA -0.360 60.957 61.300 0.027 0.000 1.231 303 I CB 0.169 38.181 38.000 0.021 0.000 1.434 303 I HN 0.453 nan 8.210 nan 0.000 0.487 304 D N 6.357 126.947 120.400 0.318 0.000 2.304 304 D HA 0.093 4.733 4.640 0.000 0.000 0.250 304 D C 0.260 176.655 176.300 0.159 0.000 1.107 304 D CA 0.270 54.482 54.000 0.354 0.000 0.885 304 D CB 0.685 41.697 40.800 0.352 0.000 1.192 304 D HN 0.496 nan 8.370 nan 0.000 0.436 305 E N 1.467 121.740 120.200 0.120 0.000 2.271 305 E HA -0.245 4.105 4.350 0.000 0.000 0.223 305 E C 0.865 177.475 176.600 0.017 0.000 1.223 305 E CA -0.186 56.248 56.400 0.058 0.000 0.704 305 E CB -1.021 28.714 29.700 0.058 0.000 1.194 305 E HN 0.400 nan 8.360 nan 0.000 0.375 306 L N 1.788 122.990 121.223 -0.035 0.000 2.089 306 L HA -0.248 4.092 4.340 0.000 0.000 0.213 306 L C 2.203 179.040 176.870 -0.055 0.000 1.079 306 L CA 2.784 57.572 54.840 -0.085 0.000 0.758 306 L CB -0.316 41.602 42.059 -0.235 0.000 0.891 306 L HN 0.467 nan 8.230 nan 0.000 0.433 307 D N -0.901 119.473 120.400 -0.043 0.000 2.263 307 D HA -0.208 4.433 4.640 0.000 0.000 0.208 307 D C 1.865 178.162 176.300 -0.005 0.000 0.971 307 D CA 1.132 55.116 54.000 -0.026 0.000 0.867 307 D CB -0.209 40.579 40.800 -0.018 0.000 0.929 307 D HN 0.504 nan 8.370 nan 0.000 0.492 308 A N 1.539 124.362 122.820 0.005 0.000 1.930 308 A HA -0.034 4.286 4.320 0.000 0.000 0.217 308 A C 2.455 180.050 177.584 0.018 0.000 1.175 308 A CA 1.482 53.528 52.037 0.015 0.000 0.627 308 A CB -0.671 18.343 19.000 0.023 0.000 0.815 308 A HN 0.499 nan 8.150 nan 0.000 0.443 309 I N -5.266 115.314 120.570 0.017 0.000 3.265 309 I HA 0.486 4.656 4.170 0.000 0.000 0.282 309 I C 1.132 177.259 176.117 0.017 0.000 1.207 309 I CA 0.752 62.066 61.300 0.024 0.000 1.449 309 I CB 0.499 38.523 38.000 0.040 0.000 1.121 309 I HN 0.114 nan 8.210 nan 0.000 0.442 310 A N 2.919 125.742 122.820 0.005 0.000 3.248 310 A HA 0.633 4.953 4.320 0.000 0.000 0.315 310 A C -2.707 174.874 177.584 -0.005 0.000 0.974 310 A CA -1.200 50.838 52.037 0.003 0.000 0.939 310 A CB -0.577 18.424 19.000 0.003 0.000 1.061 310 A HN 0.163 nan 8.150 nan 0.000 0.481 311 P HA 0.251 nan 4.420 nan 0.000 0.279 311 P C -0.590 176.710 177.300 0.001 0.000 1.276 311 P CA -0.572 62.529 63.100 0.001 0.000 0.801 311 P CB 0.619 32.325 31.700 0.010 0.000 1.127 312 K N 1.116 121.516 120.400 -0.001 0.000 2.361 312 K HA 0.009 4.329 4.320 0.000 0.000 0.283 312 K C 1.573 178.171 176.600 -0.003 0.000 1.078 312 K CA 0.327 56.613 56.287 -0.003 0.000 1.041 312 K CB -0.067 32.429 32.500 -0.006 0.000 0.932 312 K HN 0.291 nan 8.250 nan 0.000 0.462 313 R N 2.209 122.706 120.500 -0.004 0.000 2.153 313 R HA -0.270 4.071 4.340 0.000 0.000 0.252 313 R C 1.892 178.182 176.300 -0.016 0.000 1.158 313 R CA 2.223 58.319 56.100 -0.007 0.000 0.975 313 R CB -0.133 30.163 30.300 -0.007 0.000 0.871 313 R HN 0.740 nan 8.270 nan 0.000 0.450 314 E N 0.773 120.962 120.200 -0.018 0.000 2.118 314 E HA -0.223 4.127 4.350 0.000 0.000 0.195 314 E C 0.802 177.378 176.600 -0.039 0.000 0.992 314 E CA 1.214 57.598 56.400 -0.027 0.000 0.804 314 E CB -0.080 29.607 29.700 -0.021 0.000 0.741 314 E HN 0.092 nan 8.360 nan 0.000 0.458 315 K N 0.765 121.149 120.400 -0.028 0.000 2.762 315 K HA 0.178 4.498 4.320 0.000 0.000 0.180 315 K C -1.532 175.068 176.600 0.001 0.000 1.067 315 K CA -0.144 56.126 56.287 -0.029 0.000 0.973 315 K CB 1.353 33.847 32.500 -0.009 0.000 1.290 315 K HN 0.001 nan 8.250 nan 0.000 0.604 316 T N 0.466 115.010 114.554 -0.017 0.000 3.395 316 T HA 0.198 4.548 4.350 0.000 0.000 0.330 316 T C 0.406 175.129 174.700 0.038 0.000 1.076 316 T CA -0.620 61.509 62.100 0.049 0.000 1.070 316 T CB 0.705 69.598 68.868 0.041 0.000 1.119 316 T HN 0.518 nan 8.240 nan 0.000 0.462 317 H N 2.726 121.795 119.070 -0.001 0.000 2.333 317 H HA 0.129 4.685 4.556 0.000 0.000 0.302 317 H C 1.516 176.844 175.328 -0.000 0.000 1.075 317 H CA 0.827 56.874 56.048 -0.000 0.000 1.348 317 H CB 0.064 29.826 29.762 0.000 0.000 1.393 317 H HN 0.681 nan 8.280 nan 0.000 0.509 318 G N 0.479 109.356 108.800 0.128 0.000 2.467 318 G HA2 0.025 3.985 3.960 0.000 0.000 0.257 318 G HA3 0.025 3.985 3.960 0.000 0.000 0.257 318 G C 0.539 175.463 174.900 0.040 0.000 1.227 318 G CA -0.365 44.776 45.100 0.069 0.000 0.835 318 G HN 0.344 nan 8.290 nan 0.000 0.556 319 E N 0.612 120.829 120.200 0.027 0.000 2.072 319 E HA -0.146 4.204 4.350 0.000 0.000 0.191 319 E C 2.663 179.270 176.600 0.012 0.000 0.985 319 E CA 0.893 57.302 56.400 0.015 0.000 0.801 319 E CB -0.016 29.690 29.700 0.011 0.000 0.750 319 E HN 0.340 nan 8.360 nan 0.000 0.452 320 V N 1.491 121.413 119.914 0.014 0.000 2.407 320 V HA -0.261 3.859 4.120 0.000 0.000 0.248 320 V C 1.960 178.062 176.094 0.014 0.000 1.055 320 V CA 1.873 64.181 62.300 0.012 0.000 1.049 320 V CB -0.514 31.317 31.823 0.014 0.000 0.662 320 V HN 0.227 nan 8.190 nan 0.000 0.455 321 E N -0.154 120.058 120.200 0.019 0.000 2.106 321 E HA -0.178 4.172 4.350 0.000 0.000 0.192 321 E C 2.497 179.107 176.600 0.015 0.000 0.984 321 E CA 0.982 57.394 56.400 0.021 0.000 0.806 321 E CB -0.145 29.573 29.700 0.031 0.000 0.750 321 E HN 0.510 nan 8.360 nan 0.000 0.458 322 R N 0.266 120.773 120.500 0.012 0.000 2.090 322 R HA -0.006 4.335 4.340 0.000 0.000 0.228 322 R C 2.379 178.678 176.300 -0.001 0.000 1.110 322 R CA 0.793 56.896 56.100 0.004 0.000 0.973 322 R CB -0.052 30.249 30.300 0.000 0.000 0.869 322 R HN -0.006 nan 8.270 nan 0.000 0.440 323 R N 0.453 120.952 120.500 -0.001 0.000 2.115 323 R HA -0.079 4.261 4.340 0.000 0.000 0.230 323 R C 1.959 178.252 176.300 -0.011 0.000 1.111 323 R CA 1.143 57.239 56.100 -0.007 0.000 0.976 323 R CB -0.101 30.196 30.300 -0.005 0.000 0.870 323 R HN 0.131 nan 8.270 nan 0.000 0.445 324 I N -0.073 120.495 120.570 -0.003 0.000 2.252 324 I HA -0.255 3.915 4.170 0.000 0.000 0.245 324 I C 2.090 178.203 176.117 -0.007 0.000 1.102 324 I CA 0.952 62.250 61.300 -0.003 0.000 1.385 324 I CB -0.033 37.973 38.000 0.010 0.000 1.064 324 I HN -0.053 nan 8.210 nan 0.000 0.414 325 V N -0.496 119.417 119.914 -0.002 0.000 2.287 325 V HA -0.300 3.820 4.120 0.000 0.000 0.248 325 V C 2.470 178.556 176.094 -0.013 0.000 1.053 325 V CA 2.202 64.502 62.300 0.000 0.000 1.027 325 V CB -1.031 30.794 31.823 0.004 0.000 0.646 325 V HN 0.372 nan 8.190 nan 0.000 0.447 326 S N -0.450 115.238 115.700 -0.020 0.000 2.368 326 S HA -0.285 4.185 4.470 0.000 0.000 0.225 326 S C 2.047 176.615 174.600 -0.053 0.000 1.030 326 S CA 1.832 60.013 58.200 -0.031 0.000 0.999 326 S CB -0.368 62.816 63.200 -0.026 0.000 0.844 326 S HN 0.672 nan 8.310 nan 0.000 0.459 327 Q N 1.124 120.890 119.800 -0.057 0.000 2.096 327 Q HA -0.097 4.244 4.340 0.000 0.000 0.204 327 Q C 1.983 177.894 176.000 -0.148 0.000 0.982 327 Q CA 1.293 57.042 55.803 -0.090 0.000 0.850 327 Q CB -0.549 28.147 28.738 -0.069 0.000 0.901 327 Q HN 0.429 nan 8.270 nan 0.000 0.422 328 L N -0.354 120.802 121.223 -0.112 0.000 2.005 328 L HA -0.057 4.284 4.340 0.000 0.000 0.207 328 L C 2.066 178.852 176.870 -0.139 0.000 1.072 328 L CA 1.683 56.445 54.840 -0.131 0.000 0.744 328 L CB -0.778 41.275 42.059 -0.011 0.000 0.895 328 L HN 0.406 nan 8.230 nan 0.000 0.433 329 L N -0.949 120.232 121.223 -0.071 0.000 2.043 329 L HA -0.275 4.065 4.340 0.000 0.000 0.212 329 L C 2.335 179.145 176.870 -0.100 0.000 1.075 329 L CA 1.951 56.755 54.840 -0.060 0.000 0.752 329 L CB -1.083 40.958 42.059 -0.030 0.000 0.891 329 L HN 0.315 nan 8.230 nan 0.000 0.432 330 T N -0.088 114.394 114.554 -0.120 0.000 2.777 330 T HA -0.135 4.216 4.350 0.000 0.000 0.266 330 T C 1.948 176.536 174.700 -0.186 0.000 1.040 330 T CA 1.161 63.185 62.100 -0.127 0.000 1.141 330 T CB -0.199 68.601 68.868 -0.113 0.000 0.868 330 T HN 0.188 nan 8.240 nan 0.000 0.444 331 L N 0.342 121.373 121.223 -0.319 0.000 2.027 331 L HA -0.068 4.272 4.340 0.000 0.000 0.206 331 L C 2.788 179.452 176.870 -0.343 0.000 1.074 331 L CA 0.899 55.421 54.840 -0.530 0.000 0.745 331 L CB -0.525 40.801 42.059 -1.221 0.000 0.898 331 L HN 0.238 nan 8.230 nan 0.000 0.433 332 M N -0.447 119.004 119.600 -0.248 0.000 2.144 332 M HA -0.227 4.253 4.480 0.000 0.000 0.260 332 M C 1.567 177.819 176.300 -0.079 0.000 1.067 332 M CA 1.710 56.960 55.300 -0.083 0.000 1.095 332 M CB -1.040 31.490 32.600 -0.117 0.000 1.365 332 M HN 0.247 nan 8.290 nan 0.000 0.406 333 D N -0.777 119.570 120.400 -0.089 0.000 2.333 333 D HA 0.063 4.703 4.640 0.000 0.000 0.208 333 D C 1.991 178.257 176.300 -0.057 0.000 0.984 333 D CA 0.825 54.785 54.000 -0.066 0.000 0.873 333 D CB -0.414 40.353 40.800 -0.055 0.000 0.935 333 D HN 0.407 nan 8.370 nan 0.000 0.521 334 G N 0.596 109.355 108.800 -0.068 0.000 2.448 334 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 334 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 334 G C 0.752 175.638 174.900 -0.024 0.000 1.135 334 G CA -0.001 45.067 45.100 -0.053 0.000 0.784 334 G HN 0.220 nan 8.290 nan 0.000 0.543 335 L N 1.480 122.701 121.223 -0.004 0.000 2.369 335 L HA 0.253 4.593 4.340 0.000 0.000 0.279 335 L C 0.416 177.261 176.870 -0.042 0.000 1.108 335 L CA -0.287 54.549 54.840 -0.006 0.000 0.852 335 L CB 0.786 42.852 42.059 0.010 0.000 1.169 335 L HN 0.026 nan 8.230 nan 0.000 0.452 336 K N 2.037 122.408 120.400 -0.049 0.000 2.138 336 K HA 0.100 4.420 4.320 0.000 0.000 0.251 336 K C 0.841 177.383 176.600 -0.097 0.000 1.015 336 K CA -0.823 55.427 56.287 -0.061 0.000 0.917 336 K CB 0.845 33.315 32.500 -0.051 0.000 1.021 336 K HN 0.474 nan 8.250 nan 0.000 0.485 337 Q N 1.310 121.049 119.800 -0.102 0.000 2.062 337 Q HA -0.239 4.101 4.340 0.000 0.000 0.209 337 Q C 1.673 177.518 176.000 -0.257 0.000 0.996 337 Q CA 1.942 57.659 55.803 -0.143 0.000 0.859 337 Q CB -0.560 28.118 28.738 -0.100 0.000 0.920 337 Q HN 0.548 nan 8.270 nan 0.000 0.415 338 R N 0.579 120.930 120.500 -0.248 0.000 2.357 338 R HA 0.169 4.509 4.340 0.000 0.000 0.202 338 R C 1.803 177.852 176.300 -0.417 0.000 1.047 338 R CA 0.955 56.830 56.100 -0.375 0.000 1.034 338 R CB -0.652 29.562 30.300 -0.144 0.000 0.875 338 R HN 0.180 nan 8.270 nan 0.000 0.473 339 A N 1.099 123.746 122.820 -0.287 0.000 1.968 339 A HA -0.113 4.207 4.320 0.000 0.000 0.217 339 A C 0.093 177.638 177.584 -0.066 0.000 1.169 339 A CA 0.846 52.803 52.037 -0.133 0.000 0.638 339 A CB -0.593 18.359 19.000 -0.080 0.000 0.812 339 A HN 0.678 nan 8.150 nan 0.000 0.446 340 H N -1.786 117.263 119.070 -0.034 0.000 2.672 340 H HA -0.117 4.439 4.556 0.000 0.000 0.325 340 H C -0.981 174.325 175.328 -0.037 0.000 1.158 340 H CA 0.671 56.698 56.048 -0.035 0.000 1.134 340 H CB -2.369 27.382 29.762 -0.017 0.000 1.553 340 H HN 0.258 nan 8.280 nan 0.000 0.419 341 V N 3.024 122.939 119.914 0.001 0.000 2.569 341 V HA 0.356 4.476 4.120 0.000 0.000 0.301 341 V C 0.412 176.452 176.094 -0.089 0.000 1.044 341 V CA -0.697 61.579 62.300 -0.040 0.000 0.874 341 V CB 2.587 34.364 31.823 -0.078 0.000 1.002 341 V HN 0.234 nan 8.190 nan 0.000 0.424 342 I N 5.058 125.577 120.570 -0.085 0.000 2.377 342 I HA 0.491 4.661 4.170 0.000 0.000 0.293 342 I C -0.230 175.806 176.117 -0.134 0.000 0.987 342 I CA -0.732 60.503 61.300 -0.107 0.000 1.185 342 I CB 1.966 39.929 38.000 -0.061 0.000 1.341 342 I HN 0.243 nan 8.210 nan 0.000 0.455 343 V N 6.712 126.526 119.914 -0.167 0.000 2.370 343 V HA 0.410 4.530 4.120 0.000 0.000 0.279 343 V C 0.341 176.436 176.094 0.002 0.000 1.029 343 V CA -0.494 61.722 62.300 -0.141 0.000 0.870 343 V CB 1.355 33.071 31.823 -0.179 0.000 0.984 343 V HN 0.651 nan 8.190 nan 0.000 0.451 344 M N 3.851 123.414 119.600 -0.061 0.000 2.367 344 M HA 0.812 5.292 4.480 0.000 0.000 0.339 344 M C -0.060 175.921 176.300 -0.533 0.000 1.177 344 M CA -0.250 54.935 55.300 -0.192 0.000 1.068 344 M CB 1.995 34.467 32.600 -0.213 0.000 1.602 344 M HN 0.763 nan 8.290 nan 0.000 0.457 345 A N 1.540 124.002 122.820 -0.596 0.000 2.572 345 A HA 0.936 5.256 4.320 0.000 0.000 0.295 345 A C -1.700 175.592 177.584 -0.486 0.000 1.072 345 A CA -0.702 50.893 52.037 -0.738 0.000 0.691 345 A CB 1.550 20.104 19.000 -0.743 0.000 1.291 345 A HN 0.867 nan 8.150 nan 0.000 0.404 346 A N 0.402 123.075 122.820 -0.244 0.000 2.355 346 A HA 0.927 5.247 4.320 0.000 0.000 0.317 346 A C -0.321 177.274 177.584 0.018 0.000 1.094 346 A CA -0.173 51.884 52.037 0.034 0.000 0.764 346 A CB 1.642 20.831 19.000 0.316 0.000 1.230 346 A HN 1.666 nan 8.150 nan 0.000 0.448 347 T N -0.086 114.493 114.554 0.041 0.000 2.894 347 T HA 0.444 4.794 4.350 0.000 0.000 0.309 347 T C 0.157 174.903 174.700 0.077 0.000 1.208 347 T CA -0.121 62.001 62.100 0.038 0.000 1.016 347 T CB 1.053 69.912 68.868 -0.014 0.000 1.192 347 T HN 0.832 nan 8.240 nan 0.000 0.491 348 N N 1.592 120.326 118.700 0.057 0.000 2.236 348 N HA 0.113 4.853 4.740 0.000 0.000 0.196 348 N C 0.307 175.848 175.510 0.053 0.000 1.114 348 N CA -0.254 52.832 53.050 0.061 0.000 0.859 348 N CB 0.144 38.655 38.487 0.041 0.000 0.982 348 N HN 0.618 nan 8.380 nan 0.000 0.493 349 R N -0.276 120.244 120.500 0.034 0.000 2.629 349 R HA 0.385 4.726 4.340 0.000 0.000 0.277 349 R C -2.338 173.956 176.300 -0.011 0.000 1.637 349 R CA -1.347 54.762 56.100 0.015 0.000 1.663 349 R CB 0.891 31.195 30.300 0.007 0.000 1.228 349 R HN -0.022 nan 8.270 nan 0.000 0.632 350 P HA -0.127 nan 4.420 nan 0.000 0.220 350 P C 0.052 177.295 177.300 -0.095 0.000 1.148 350 P CA 0.912 63.956 63.100 -0.094 0.000 0.803 350 P CB 0.219 31.788 31.700 -0.218 0.000 0.782 351 N N -0.301 118.358 118.700 -0.069 0.000 2.521 351 N HA -0.036 4.704 4.740 0.000 0.000 0.188 351 N C 1.378 176.866 175.510 -0.036 0.000 1.146 351 N CA 0.771 53.788 53.050 -0.055 0.000 0.893 351 N CB -0.358 38.104 38.487 -0.042 0.000 0.975 351 N HN 0.278 nan 8.380 nan 0.000 0.451 352 S N -0.851 114.830 115.700 -0.032 0.000 2.539 352 S HA 0.270 4.740 4.470 0.000 0.000 0.221 352 S C 0.503 175.089 174.600 -0.023 0.000 0.987 352 S CA -0.495 57.693 58.200 -0.020 0.000 0.929 352 S CB 0.042 63.236 63.200 -0.011 0.000 0.832 352 S HN 0.018 nan 8.310 nan 0.000 0.492 353 I N 2.781 123.329 120.570 -0.037 0.000 2.428 353 I HA 0.192 4.362 4.170 0.000 0.000 0.289 353 I C 0.467 176.570 176.117 -0.024 0.000 1.019 353 I CA -0.523 60.754 61.300 -0.038 0.000 1.351 353 I CB 0.626 38.585 38.000 -0.069 0.000 1.412 353 I HN 0.184 nan 8.210 nan 0.000 0.513 354 D N 8.054 128.448 120.400 -0.010 0.000 2.586 354 D HA -0.043 4.597 4.640 0.000 0.000 0.234 354 D C -1.632 174.671 176.300 0.006 0.000 1.132 354 D CA -0.805 53.195 54.000 -0.000 0.000 0.860 354 D CB 1.361 42.165 40.800 0.007 0.000 1.159 354 D HN 0.248 nan 8.370 nan 0.000 0.490 355 P HA -0.099 nan 4.420 nan 0.000 0.220 355 P C 0.991 178.307 177.300 0.025 0.000 1.148 355 P CA 1.081 64.185 63.100 0.008 0.000 0.803 355 P CB 0.106 31.807 31.700 0.003 0.000 0.782 356 A N -0.601 122.234 122.820 0.025 0.000 1.986 356 A HA -0.181 4.139 4.320 0.000 0.000 0.220 356 A C 2.088 179.704 177.584 0.053 0.000 1.171 356 A CA 1.453 53.510 52.037 0.033 0.000 0.640 356 A CB -1.676 17.337 19.000 0.022 0.000 0.811 356 A HN 0.179 nan 8.150 nan 0.000 0.451 357 L N -1.530 119.738 121.223 0.075 0.000 2.395 357 L HA 0.024 4.364 4.340 0.000 0.000 0.218 357 L C 2.284 179.272 176.870 0.197 0.000 1.130 357 L CA 0.669 55.600 54.840 0.151 0.000 0.826 357 L CB -0.035 42.128 42.059 0.173 0.000 0.941 357 L HN 0.247 nan 8.230 nan 0.000 0.451 358 R N -0.857 119.712 120.500 0.115 0.000 2.427 358 R HA 0.148 4.489 4.340 0.000 0.000 0.262 358 R C 0.375 176.723 176.300 0.080 0.000 0.943 358 R CA -0.222 55.940 56.100 0.103 0.000 1.081 358 R CB 0.370 30.697 30.300 0.045 0.000 1.166 358 R HN 0.145 nan 8.270 nan 0.000 0.534 359 R N -0.109 120.438 120.500 0.078 0.000 2.580 359 R HA 0.113 4.453 4.340 0.000 0.000 0.267 359 R C -0.332 176.032 176.300 0.107 0.000 1.125 359 R CA -0.430 55.727 56.100 0.095 0.000 1.188 359 R CB 0.247 30.598 30.300 0.086 0.000 1.155 359 R HN -0.096 nan 8.270 nan 0.000 0.586 360 F N 0.876 120.824 119.950 -0.004 0.000 2.602 360 F HA 0.165 4.692 4.527 0.000 0.000 0.385 360 F C 1.361 177.142 175.800 -0.031 0.000 1.063 360 F CA 2.116 60.109 58.000 -0.013 0.000 1.233 360 F CB 0.335 39.329 39.000 -0.010 0.000 1.067 360 F HN 0.720 nan 8.300 nan 0.000 0.564 361 G N 4.450 112.939 108.800 -0.519 0.000 2.234 361 G HA2 -0.299 3.662 3.960 0.000 0.000 0.235 361 G HA3 -0.299 3.662 3.960 0.000 0.000 0.235 361 G C 0.851 175.590 174.900 -0.268 0.000 0.997 361 G CA 0.385 45.265 45.100 -0.366 0.000 0.623 361 G HN 0.702 nan 8.290 nan 0.000 0.514 362 R N -0.909 119.459 120.500 -0.220 0.000 1.866 362 R HA 0.661 5.001 4.340 0.000 0.000 0.115 362 R C 0.105 176.171 176.300 -0.390 0.000 1.738 362 R CA -0.340 55.590 56.100 -0.283 0.000 1.723 362 R CB -0.337 29.889 30.300 -0.123 0.000 1.274 362 R HN 0.074 nan 8.270 nan 0.000 0.535 363 F N 2.807 122.720 119.950 -0.062 0.000 2.626 363 F HA 0.094 4.622 4.527 0.000 0.000 0.353 363 F C 0.381 176.146 175.800 -0.058 0.000 1.230 363 F CA -0.342 57.620 58.000 -0.062 0.000 1.298 363 F CB -0.009 38.961 39.000 -0.050 0.000 1.670 363 F HN 0.381 nan 8.300 nan 0.000 0.633 364 D N -0.134 120.265 120.400 -0.002 0.000 2.325 364 D HA 0.032 4.672 4.640 0.000 0.000 0.225 364 D C 0.497 176.804 176.300 0.012 0.000 1.096 364 D CA 0.093 54.083 54.000 -0.016 0.000 0.844 364 D CB 0.171 40.882 40.800 -0.148 0.000 0.925 364 D HN 0.133 nan 8.370 nan 0.000 0.513 365 R N 0.333 120.863 120.500 0.050 0.000 2.673 365 R HA 0.494 4.834 4.340 0.000 0.000 0.281 365 R C -0.795 175.576 176.300 0.118 0.000 0.991 365 R CA -0.497 55.644 56.100 0.068 0.000 0.896 365 R CB 2.014 32.337 30.300 0.039 0.000 1.201 365 R HN 0.074 nan 8.270 nan 0.000 0.457 366 E N 1.031 121.315 120.200 0.141 0.000 2.248 366 E HA 0.454 4.805 4.350 0.000 0.000 0.267 366 E C -1.069 175.669 176.600 0.230 0.000 0.877 366 E CA -0.819 55.721 56.400 0.233 0.000 0.759 366 E CB 2.950 32.814 29.700 0.274 0.000 1.182 366 E HN 0.104 nan 8.360 nan 0.000 0.418 367 V N 2.482 122.518 119.914 0.204 0.000 2.444 367 V HA 0.176 4.296 4.120 0.000 0.000 0.294 367 V C -0.778 175.201 176.094 -0.191 0.000 1.022 367 V CA -0.817 61.514 62.300 0.051 0.000 0.850 367 V CB 1.684 33.536 31.823 0.049 0.000 0.992 367 V HN 0.651 nan 8.190 nan 0.000 0.426 368 D N 5.290 125.491 120.400 -0.331 0.000 2.380 368 D HA 0.245 4.885 4.640 0.000 0.000 0.230 368 D C -0.085 175.997 176.300 -0.364 0.000 1.154 368 D CA -0.399 53.170 54.000 -0.718 0.000 0.859 368 D CB 0.632 41.127 40.800 -0.509 0.000 1.045 368 D HN 0.265 nan 8.370 nan 0.000 0.495 369 I N 4.432 124.803 120.570 -0.332 0.000 2.241 369 I HA 0.300 4.470 4.170 0.000 0.000 0.294 369 I C 1.309 177.340 176.117 -0.143 0.000 1.145 369 I CA -0.372 60.834 61.300 -0.156 0.000 1.261 369 I CB -0.180 37.775 38.000 -0.075 0.000 1.475 369 I HN 0.313 nan 8.210 nan 0.000 0.533 370 G N 5.284 114.010 108.800 -0.123 0.000 2.510 370 G HA2 0.554 4.514 3.960 0.000 0.000 0.280 370 G HA3 0.554 4.514 3.960 0.000 0.000 0.280 370 G C -0.013 174.857 174.900 -0.050 0.000 1.386 370 G CA -0.703 44.345 45.100 -0.086 0.000 1.047 370 G HN 0.375 nan 8.290 nan 0.000 0.527 371 I N 2.456 123.002 120.570 -0.039 0.000 2.533 371 I HA 0.172 4.342 4.170 0.000 0.000 0.284 371 I C -1.372 174.732 176.117 -0.022 0.000 1.109 371 I CA -1.028 60.252 61.300 -0.034 0.000 1.412 371 I CB 0.834 38.804 38.000 -0.050 0.000 1.396 371 I HN 0.228 nan 8.210 nan 0.000 0.543 372 P HA 0.075 nan 4.420 nan 0.000 0.269 372 P C -0.898 176.404 177.300 0.003 0.000 1.215 372 P CA -0.370 62.730 63.100 0.000 0.000 0.780 372 P CB 0.477 32.184 31.700 0.012 0.000 0.898 373 D N 0.584 120.988 120.400 0.008 0.000 2.447 373 D HA 0.141 4.781 4.640 0.000 0.000 0.265 373 D C 1.224 177.535 176.300 0.018 0.000 1.250 373 D CA -0.504 53.505 54.000 0.015 0.000 1.046 373 D CB 0.090 40.899 40.800 0.014 0.000 1.095 373 D HN 0.291 nan 8.370 nan 0.000 0.555 374 A N -0.105 122.728 122.820 0.022 0.000 1.908 374 A HA -0.178 4.142 4.320 0.000 0.000 0.218 374 A C 2.149 179.736 177.584 0.006 0.000 1.181 374 A CA 2.586 54.632 52.037 0.015 0.000 0.627 374 A CB -1.357 17.652 19.000 0.015 0.000 0.818 374 A HN 0.704 nan 8.150 nan 0.000 0.445 375 T N -0.207 114.351 114.554 0.006 0.000 2.708 375 T HA -0.059 4.291 4.350 0.000 0.000 0.266 375 T C 2.016 176.719 174.700 0.005 0.000 1.037 375 T CA 1.480 63.582 62.100 0.003 0.000 1.146 375 T CB -0.881 67.989 68.868 0.004 0.000 0.865 375 T HN 0.582 nan 8.240 nan 0.000 0.435 376 G N 1.539 110.344 108.800 0.009 0.000 2.440 376 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 376 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 376 G C 1.741 176.652 174.900 0.018 0.000 1.154 376 G CA 0.493 45.600 45.100 0.013 0.000 0.767 376 G HN 0.430 nan 8.290 nan 0.000 0.552 377 R N -0.616 119.893 120.500 0.015 0.000 2.081 377 R HA -0.002 4.338 4.340 0.000 0.000 0.235 377 R C 2.484 178.788 176.300 0.008 0.000 1.131 377 R CA 1.098 57.207 56.100 0.015 0.000 0.960 377 R CB -0.550 29.753 30.300 0.006 0.000 0.856 377 R HN 0.378 nan 8.270 nan 0.000 0.436 378 L N 1.736 122.957 121.223 -0.002 0.000 2.042 378 L HA -0.190 4.150 4.340 0.000 0.000 0.210 378 L C 1.907 178.779 176.870 0.003 0.000 1.076 378 L CA 1.848 56.681 54.840 -0.011 0.000 0.749 378 L CB -0.342 41.707 42.059 -0.016 0.000 0.893 378 L HN 0.141 nan 8.230 nan 0.000 0.432 379 E N -0.402 119.806 120.200 0.013 0.000 2.058 379 E HA -0.256 4.094 4.350 0.000 0.000 0.194 379 E C 2.252 178.877 176.600 0.042 0.000 0.997 379 E CA 1.905 58.318 56.400 0.022 0.000 0.801 379 E CB -0.273 29.440 29.700 0.022 0.000 0.746 379 E HN 0.590 nan 8.360 nan 0.000 0.450 380 I N 0.914 121.518 120.570 0.057 0.000 2.226 380 I HA -0.285 3.885 4.170 0.000 0.000 0.245 380 I C 2.334 178.539 176.117 0.147 0.000 1.100 380 I CA 0.918 62.282 61.300 0.108 0.000 1.374 380 I CB -0.145 37.913 38.000 0.097 0.000 1.057 380 I HN 0.104 nan 8.210 nan 0.000 0.413 381 L N -0.175 121.099 121.223 0.085 0.000 2.093 381 L HA -0.233 4.107 4.340 0.000 0.000 0.208 381 L C 2.602 179.517 176.870 0.076 0.000 1.085 381 L CA 1.402 56.290 54.840 0.079 0.000 0.755 381 L CB -0.522 41.538 42.059 0.003 0.000 0.904 381 L HN 0.288 nan 8.230 nan 0.000 0.435 382 Q N -0.213 119.611 119.800 0.041 0.000 2.119 382 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 382 Q C 2.300 178.320 176.000 0.032 0.000 0.972 382 Q CA 1.357 57.175 55.803 0.025 0.000 0.847 382 Q CB -0.026 28.717 28.738 0.009 0.000 0.903 382 Q HN 0.521 nan 8.270 nan 0.000 0.433 383 I N -0.617 119.977 120.570 0.041 0.000 2.286 383 I HA -0.252 3.918 4.170 0.000 0.000 0.245 383 I C 1.821 177.902 176.117 -0.060 0.000 1.104 383 I CA 1.153 62.450 61.300 -0.005 0.000 1.397 383 I CB -0.071 37.924 38.000 -0.007 0.000 1.072 383 I HN 0.208 nan 8.210 nan 0.000 0.417 384 H N -0.186 118.901 119.070 0.029 0.000 2.428 384 H HA -0.095 4.461 4.556 0.000 0.000 0.296 384 H C 2.054 177.413 175.328 0.051 0.000 1.062 384 H CA 1.862 57.934 56.048 0.041 0.000 1.350 384 H CB 0.063 29.859 29.762 0.057 0.000 1.403 384 H HN 0.343 nan 8.280 nan 0.000 0.533 385 T N -1.589 113.050 114.554 0.141 0.000 3.122 385 T HA 0.002 4.352 4.350 0.000 0.000 0.250 385 T C 1.559 176.295 174.700 0.060 0.000 1.067 385 T CA -0.043 62.128 62.100 0.118 0.000 0.966 385 T CB -0.032 68.916 68.868 0.134 0.000 1.002 385 T HN 0.472 nan 8.240 nan 0.000 0.542 386 K N 1.663 122.078 120.400 0.025 0.000 2.360 386 K HA -0.044 4.277 4.320 0.000 0.000 0.201 386 K C 1.196 177.800 176.600 0.007 0.000 1.046 386 K CA 1.209 57.500 56.287 0.007 0.000 0.945 386 K CB -0.198 32.295 32.500 -0.012 0.000 0.750 386 K HN 0.259 nan 8.250 nan 0.000 0.464 387 N N -0.056 118.650 118.700 0.011 0.000 2.171 387 N HA 0.149 4.890 4.740 0.000 0.000 0.212 387 N C -0.166 175.359 175.510 0.026 0.000 1.184 387 N CA 0.059 53.115 53.050 0.010 0.000 0.888 387 N CB 0.469 38.955 38.487 -0.002 0.000 1.038 387 N HN 0.202 nan 8.380 nan 0.000 0.517 388 M N 1.011 120.639 119.600 0.046 0.000 2.274 388 M HA 0.200 4.681 4.480 0.000 0.000 0.344 388 M C 0.102 176.436 176.300 0.056 0.000 1.161 388 M CA -0.225 55.112 55.300 0.062 0.000 1.126 388 M CB 0.977 33.639 32.600 0.103 0.000 1.522 388 M HN -0.373 nan 8.290 nan 0.000 0.461 389 K N 4.334 124.766 120.400 0.052 0.000 2.267 389 K HA 0.503 4.823 4.320 0.000 0.000 0.282 389 K C -0.969 175.671 176.600 0.068 0.000 1.078 389 K CA 0.031 56.346 56.287 0.046 0.000 0.903 389 K CB 0.157 32.675 32.500 0.031 0.000 1.111 389 K HN 0.627 nan 8.250 nan 0.000 0.475 390 L N 1.605 122.869 121.223 0.067 0.000 2.342 390 L HA 0.559 4.899 4.340 0.000 0.000 0.271 390 L C 0.396 177.301 176.870 0.058 0.000 1.008 390 L CA -1.142 53.750 54.840 0.086 0.000 0.818 390 L CB 1.896 44.005 42.059 0.082 0.000 1.296 390 L HN 0.562 nan 8.230 nan 0.000 0.427 391 A N 0.870 123.730 122.820 0.066 0.000 2.272 391 A HA 0.243 4.563 4.320 0.000 0.000 0.275 391 A C 0.446 178.047 177.584 0.029 0.000 1.096 391 A CA -0.317 51.746 52.037 0.045 0.000 0.822 391 A CB 0.335 19.366 19.000 0.051 0.000 1.088 391 A HN 0.848 nan 8.150 nan 0.000 0.495 392 D N 0.240 120.652 120.400 0.019 0.000 2.133 392 D HA -0.167 4.473 4.640 0.000 0.000 0.195 392 D C 1.292 177.595 176.300 0.005 0.000 0.997 392 D CA 2.125 56.130 54.000 0.009 0.000 0.840 392 D CB -0.084 40.721 40.800 0.008 0.000 0.947 392 D HN 0.725 nan 8.370 nan 0.000 0.452 393 D N 0.156 120.564 120.400 0.014 0.000 2.348 393 D HA -0.084 4.556 4.640 0.000 0.000 0.216 393 D C 0.319 176.620 176.300 0.003 0.000 0.970 393 D CA 0.058 54.065 54.000 0.012 0.000 0.889 393 D CB -0.432 40.382 40.800 0.023 0.000 0.912 393 D HN 0.018 nan 8.370 nan 0.000 0.524 394 V N 1.678 121.591 119.914 -0.002 0.000 2.425 394 V HA 0.030 4.150 4.120 0.000 0.000 0.276 394 V C 0.043 176.076 176.094 -0.102 0.000 1.017 394 V CA -0.081 62.185 62.300 -0.057 0.000 1.062 394 V CB 0.340 32.131 31.823 -0.055 0.000 0.997 394 V HN 0.063 nan 8.190 nan 0.000 0.476 395 D N 4.564 124.891 120.400 -0.121 0.000 2.412 395 D HA 0.325 4.965 4.640 0.000 0.000 0.224 395 D C 0.822 177.011 176.300 -0.185 0.000 1.093 395 D CA -0.298 53.631 54.000 -0.118 0.000 0.850 395 D CB 1.381 42.137 40.800 -0.073 0.000 1.046 395 D HN 0.368 nan 8.370 nan 0.000 0.507 396 L N 2.640 123.749 121.223 -0.189 0.000 2.093 396 L HA -0.049 4.291 4.340 0.000 0.000 0.208 396 L C 2.170 178.960 176.870 -0.133 0.000 1.085 396 L CA 0.711 55.427 54.840 -0.206 0.000 0.755 396 L CB -0.138 41.823 42.059 -0.163 0.000 0.904 396 L HN 0.486 nan 8.230 nan 0.000 0.435 397 E N -0.057 120.088 120.200 -0.092 0.000 2.097 397 E HA -0.314 4.036 4.350 0.000 0.000 0.196 397 E C 2.156 178.718 176.600 -0.063 0.000 1.000 397 E CA 1.562 57.924 56.400 -0.063 0.000 0.804 397 E CB 0.004 29.676 29.700 -0.046 0.000 0.740 397 E HN 0.342 nan 8.360 nan 0.000 0.454 398 Q N 0.603 120.360 119.800 -0.072 0.000 2.050 398 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 398 Q C 2.085 178.043 176.000 -0.070 0.000 0.980 398 Q CA 1.439 57.205 55.803 -0.061 0.000 0.840 398 Q CB -0.232 28.472 28.738 -0.056 0.000 0.898 398 Q HN 0.116 nan 8.270 nan 0.000 0.424 399 V N 0.742 120.592 119.914 -0.108 0.000 2.358 399 V HA -0.231 3.889 4.120 0.000 0.000 0.246 399 V C 2.307 178.342 176.094 -0.098 0.000 1.047 399 V CA 1.643 63.877 62.300 -0.110 0.000 1.035 399 V CB -1.378 30.331 31.823 -0.190 0.000 0.658 399 V HN 0.497 nan 8.190 nan 0.000 0.452 400 A N 0.567 123.335 122.820 -0.087 0.000 1.940 400 A HA -0.241 4.079 4.320 0.000 0.000 0.219 400 A C 2.057 179.614 177.584 -0.046 0.000 1.176 400 A CA 2.150 54.151 52.037 -0.061 0.000 0.631 400 A CB -0.597 18.376 19.000 -0.045 0.000 0.814 400 A HN 0.600 nan 8.150 nan 0.000 0.446 401 N N -0.336 118.339 118.700 -0.041 0.000 2.354 401 N HA -0.057 4.683 4.740 0.000 0.000 0.179 401 N C 1.224 176.721 175.510 -0.022 0.000 1.021 401 N CA 1.045 54.081 53.050 -0.023 0.000 0.887 401 N CB -0.210 38.263 38.487 -0.022 0.000 0.974 401 N HN 0.663 nan 8.380 nan 0.000 0.437 402 E N -0.158 120.015 120.200 -0.045 0.000 2.489 402 E HA 0.019 4.369 4.350 0.000 0.000 0.193 402 E C -0.042 176.508 176.600 -0.083 0.000 1.057 402 E CA 0.313 56.685 56.400 -0.047 0.000 0.866 402 E CB 0.214 29.888 29.700 -0.043 0.000 0.916 402 E HN 0.274 nan 8.360 nan 0.000 0.500 403 T N -1.843 112.632 114.554 -0.130 0.000 3.315 403 T HA 0.130 4.480 4.350 0.000 0.000 0.275 403 T C 0.650 175.374 174.700 0.040 0.000 1.598 403 T CA -0.555 61.356 62.100 -0.316 0.000 1.368 403 T CB 0.001 68.546 68.868 -0.537 0.000 1.079 403 T HN 0.227 nan 8.240 nan 0.000 0.703 404 H N 1.628 120.735 119.070 0.061 0.000 2.326 404 H HA 0.089 4.645 4.556 0.000 0.000 0.301 404 H C 2.162 177.566 175.328 0.127 0.000 1.081 404 H CA 1.724 57.820 56.048 0.081 0.000 1.334 404 H CB -0.473 29.315 29.762 0.043 0.000 1.385 404 H HN 0.505 nan 8.280 nan 0.000 0.504 405 G N -0.976 107.802 108.800 -0.038 0.000 2.920 405 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 405 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 405 G C -0.398 174.451 174.900 -0.085 0.000 1.159 405 G CA -0.185 44.794 45.100 -0.202 0.000 0.784 405 G HN 0.427 nan 8.290 nan 0.000 0.535 406 H N -0.338 118.682 119.070 -0.083 0.000 2.683 406 H HA 0.401 4.957 4.556 0.000 0.000 0.339 406 H C 0.568 175.867 175.328 -0.049 0.000 1.081 406 H CA -0.249 55.769 56.048 -0.050 0.000 1.432 406 H CB 1.546 31.294 29.762 -0.024 0.000 1.462 406 H HN 0.099 nan 8.280 nan 0.000 0.557 407 V N 0.370 120.297 119.914 0.021 0.000 3.096 407 V HA 0.588 4.708 4.120 0.000 0.000 0.319 407 V C 1.479 177.586 176.094 0.021 0.000 1.103 407 V CA -0.228 62.077 62.300 0.008 0.000 1.016 407 V CB 1.481 33.290 31.823 -0.023 0.000 1.090 407 V HN 0.812 nan 8.190 nan 0.000 0.449 408 G N 0.468 109.279 108.800 0.019 0.000 2.556 408 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 408 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 408 G C 1.498 176.389 174.900 -0.015 0.000 1.156 408 G CA 1.802 46.916 45.100 0.023 0.000 0.766 408 G HN 1.559 nan 8.290 nan 0.000 0.583 409 A N 0.867 123.680 122.820 -0.011 0.000 1.917 409 A HA -0.121 4.199 4.320 0.000 0.000 0.219 409 A C 2.121 179.677 177.584 -0.047 0.000 1.182 409 A CA 2.241 54.261 52.037 -0.029 0.000 0.633 409 A CB -0.479 18.511 19.000 -0.017 0.000 0.819 409 A HN 0.343 nan 8.150 nan 0.000 0.448 410 D N -0.050 120.330 120.400 -0.033 0.000 2.144 410 D HA -0.091 4.549 4.640 0.000 0.000 0.200 410 D C 1.983 178.318 176.300 0.058 0.000 0.978 410 D CA 1.065 55.057 54.000 -0.013 0.000 0.833 410 D CB -0.292 40.456 40.800 -0.088 0.000 0.961 410 D HN 0.485 nan 8.370 nan 0.000 0.470 411 L N 0.761 122.008 121.223 0.040 0.000 2.056 411 L HA -0.092 4.248 4.340 0.000 0.000 0.207 411 L C 2.628 179.404 176.870 -0.155 0.000 1.078 411 L CA 0.908 55.748 54.840 -0.000 0.000 0.749 411 L CB -0.454 41.606 42.059 0.002 0.000 0.901 411 L HN -0.045 nan 8.230 nan 0.000 0.433 412 A N 0.370 122.975 122.820 -0.358 0.000 1.883 412 A HA -0.213 4.107 4.320 0.000 0.000 0.217 412 A C 2.535 180.002 177.584 -0.196 0.000 1.186 412 A CA 1.960 53.646 52.037 -0.585 0.000 0.624 412 A CB -0.727 17.963 19.000 -0.515 0.000 0.822 412 A HN 0.403 nan 8.150 nan 0.000 0.444 413 A N -0.775 121.986 122.820 -0.098 0.000 1.930 413 A HA 0.023 4.343 4.320 0.000 0.000 0.217 413 A C 2.145 179.718 177.584 -0.018 0.000 1.175 413 A CA 1.579 53.593 52.037 -0.038 0.000 0.627 413 A CB -0.593 18.392 19.000 -0.026 0.000 0.815 413 A HN 0.647 nan 8.150 nan 0.000 0.443 414 L N -0.162 121.062 121.223 0.002 0.000 2.012 414 L HA -0.218 4.122 4.340 0.000 0.000 0.210 414 L C 2.494 179.352 176.870 -0.019 0.000 1.073 414 L CA 2.426 57.281 54.840 0.025 0.000 0.748 414 L CB -0.659 41.455 42.059 0.090 0.000 0.891 414 L HN 0.465 nan 8.230 nan 0.000 0.431 415 C N -1.549 117.762 119.300 0.020 0.000 2.425 415 C HA -0.138 4.323 4.460 0.000 0.000 0.277 415 C C 3.154 178.114 174.990 -0.050 0.000 1.280 415 C CA 1.152 60.180 59.018 0.018 0.000 1.744 415 C CB -1.151 26.667 27.740 0.131 0.000 1.989 415 C HN 0.693 nan 8.230 nan 0.000 0.491 416 S N -0.045 115.641 115.700 -0.022 0.000 2.368 416 S HA -0.132 4.338 4.470 0.000 0.000 0.224 416 S C 1.981 176.567 174.600 -0.023 0.000 1.029 416 S CA 1.250 59.444 58.200 -0.011 0.000 0.988 416 S CB -0.248 62.956 63.200 0.005 0.000 0.838 416 S HN 0.568 nan 8.310 nan 0.000 0.462 417 E N 0.847 121.036 120.200 -0.017 0.000 2.208 417 E HA 0.043 4.393 4.350 0.000 0.000 0.193 417 E C 2.204 178.820 176.600 0.027 0.000 0.988 417 E CA 0.827 57.255 56.400 0.047 0.000 0.828 417 E CB -0.364 29.386 29.700 0.083 0.000 0.763 417 E HN 0.531 nan 8.360 nan 0.000 0.478 418 A N 1.413 124.130 122.820 -0.171 0.000 1.877 418 A HA -0.107 4.214 4.320 0.000 0.000 0.216 418 A C 2.407 179.843 177.584 -0.246 0.000 1.186 418 A CA 1.982 53.791 52.037 -0.380 0.000 0.620 418 A CB -0.525 17.761 19.000 -1.191 0.000 0.822 418 A HN 0.264 nan 8.150 nan 0.000 0.443 419 A N -0.642 122.068 122.820 -0.183 0.000 1.898 419 A HA -0.014 4.306 4.320 0.000 0.000 0.216 419 A C 2.200 179.745 177.584 -0.065 0.000 1.181 419 A CA 1.426 53.407 52.037 -0.092 0.000 0.620 419 A CB -0.575 18.397 19.000 -0.047 0.000 0.819 419 A HN 0.500 nan 8.150 nan 0.000 0.442 420 L N -1.015 120.179 121.223 -0.048 0.000 2.083 420 L HA -0.230 4.110 4.340 0.000 0.000 0.209 420 L C 2.795 179.608 176.870 -0.094 0.000 1.083 420 L CA 1.890 56.703 54.840 -0.045 0.000 0.752 420 L CB -0.205 41.849 42.059 -0.007 0.000 0.899 420 L HN 0.516 nan 8.230 nan 0.000 0.433 421 Q N -0.267 119.466 119.800 -0.112 0.000 2.084 421 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 421 Q C 2.095 177.996 176.000 -0.165 0.000 0.978 421 Q CA 2.086 57.758 55.803 -0.220 0.000 0.844 421 Q CB -0.249 28.371 28.738 -0.197 0.000 0.898 421 Q HN 0.530 nan 8.270 nan 0.000 0.426 422 A N -0.108 122.648 122.820 -0.106 0.000 1.972 422 A HA -0.128 4.192 4.320 0.000 0.000 0.219 422 A C 2.090 179.633 177.584 -0.070 0.000 1.169 422 A CA 1.324 53.317 52.037 -0.074 0.000 0.635 422 A CB -0.658 18.314 19.000 -0.047 0.000 0.810 422 A HN 0.484 nan 8.150 nan 0.000 0.446 423 I N -1.143 119.384 120.570 -0.072 0.000 2.252 423 I HA -0.245 3.925 4.170 0.000 0.000 0.245 423 I C 2.775 178.844 176.117 -0.080 0.000 1.102 423 I CA 1.250 62.512 61.300 -0.064 0.000 1.385 423 I CB -0.249 37.720 38.000 -0.052 0.000 1.064 423 I HN 0.277 nan 8.210 nan 0.000 0.414 424 R N 0.702 121.132 120.500 -0.116 0.000 2.081 424 R HA -0.160 4.180 4.340 0.000 0.000 0.235 424 R C 2.215 178.440 176.300 -0.124 0.000 1.131 424 R CA 1.284 57.301 56.100 -0.138 0.000 0.960 424 R CB -0.147 30.025 30.300 -0.215 0.000 0.856 424 R HN 0.273 nan 8.270 nan 0.000 0.436 425 K N -0.016 120.310 120.400 -0.124 0.000 2.280 425 K HA -0.144 4.176 4.320 0.000 0.000 0.202 425 K C 1.388 177.948 176.600 -0.067 0.000 1.047 425 K CA 1.010 57.240 56.287 -0.096 0.000 0.942 425 K CB 0.107 32.556 32.500 -0.084 0.000 0.739 425 K HN -0.138 nan 8.250 nan 0.000 0.457 426 K N -0.147 120.216 120.400 -0.061 0.000 2.399 426 K HA 0.174 4.494 4.320 0.000 0.000 0.204 426 K C 1.265 177.839 176.600 -0.044 0.000 1.023 426 K CA -0.030 56.230 56.287 -0.045 0.000 1.127 426 K CB 0.338 32.816 32.500 -0.037 0.000 0.856 426 K HN -0.076 nan 8.250 nan 0.000 0.514 427 M N 1.460 121.029 119.600 -0.053 0.000 2.117 427 M HA -0.172 4.308 4.480 0.000 0.000 0.262 427 M C 1.019 177.296 176.300 -0.038 0.000 1.065 427 M CA 1.734 57.005 55.300 -0.048 0.000 1.114 427 M CB -0.698 31.867 32.600 -0.058 0.000 1.361 427 M HN 0.314 nan 8.290 nan 0.000 0.408 428 D N -0.685 119.693 120.400 -0.037 0.000 2.310 428 D HA -0.145 4.495 4.640 0.000 0.000 0.212 428 D C 1.497 177.782 176.300 -0.024 0.000 0.965 428 D CA 0.880 54.863 54.000 -0.029 0.000 0.879 428 D CB -0.346 40.437 40.800 -0.029 0.000 0.921 428 D HN 0.332 nan 8.370 nan 0.000 0.510 429 L N 0.088 121.296 121.223 -0.025 0.000 2.592 429 L HA 0.287 4.628 4.340 0.000 0.000 0.227 429 L C 0.703 177.561 176.870 -0.020 0.000 1.127 429 L CA 0.282 55.109 54.840 -0.021 0.000 0.884 429 L CB 0.017 42.064 42.059 -0.020 0.000 1.065 429 L HN -0.052 nan 8.230 nan 0.000 0.457 430 I N -1.374 119.182 120.570 -0.023 0.000 2.646 430 I HA 0.415 4.585 4.170 0.000 0.000 0.299 430 I C -0.997 175.107 176.117 -0.021 0.000 1.036 430 I CA -0.571 60.715 61.300 -0.022 0.000 1.074 430 I CB 2.384 40.368 38.000 -0.026 0.000 1.258 430 I HN -0.174 nan 8.210 nan 0.000 0.430 431 D N 2.386 122.775 120.400 -0.019 0.000 2.756 431 D HA 0.313 4.953 4.640 0.000 0.000 0.226 431 D C 0.072 176.362 176.300 -0.016 0.000 1.186 431 D CA -0.526 53.464 54.000 -0.018 0.000 0.845 431 D CB 2.393 43.184 40.800 -0.016 0.000 1.610 431 D HN 0.273 nan 8.370 nan 0.000 0.465 432 L N 1.992 123.206 121.223 -0.016 0.000 2.362 432 L HA 0.049 4.390 4.340 0.000 0.000 0.219 432 L C 1.478 178.340 176.870 -0.013 0.000 1.134 432 L CA 1.629 56.460 54.840 -0.015 0.000 0.807 432 L CB -0.123 41.928 42.059 -0.014 0.000 0.927 432 L HN 0.429 nan 8.230 nan 0.000 0.447 433 E N -0.281 119.912 120.200 -0.012 0.000 2.166 433 E HA 0.002 4.352 4.350 0.000 0.000 0.192 433 E C 0.188 176.782 176.600 -0.010 0.000 0.967 433 E CA 0.235 56.629 56.400 -0.010 0.000 0.840 433 E CB -0.424 29.270 29.700 -0.010 0.000 0.795 433 E HN 0.622 nan 8.360 nan 0.000 0.470 434 D N 1.777 122.171 120.400 -0.011 0.000 2.423 434 D HA -0.076 4.564 4.640 0.000 0.000 0.238 434 D C 0.858 177.151 176.300 -0.011 0.000 1.142 434 D CA 0.054 54.048 54.000 -0.010 0.000 0.884 434 D CB 1.622 42.416 40.800 -0.011 0.000 1.199 434 D HN 0.013 nan 8.370 nan 0.000 0.438 435 E N 0.831 121.025 120.200 -0.010 0.000 2.051 435 E HA -0.129 4.221 4.350 0.000 0.000 0.192 435 E C 0.211 176.804 176.600 -0.011 0.000 0.991 435 E CA 1.026 57.420 56.400 -0.010 0.000 0.799 435 E CB 0.271 29.965 29.700 -0.009 0.000 0.748 435 E HN 0.703 nan 8.360 nan 0.000 0.449 436 T N -0.883 113.664 114.554 -0.011 0.000 2.907 436 T HA 0.498 4.849 4.350 0.000 0.000 0.292 436 T C -0.057 174.636 174.700 -0.012 0.000 1.043 436 T CA -0.997 61.096 62.100 -0.012 0.000 1.003 436 T CB 1.766 70.627 68.868 -0.012 0.000 1.084 436 T HN -0.089 nan 8.240 nan 0.000 0.483 437 I N 2.233 122.795 120.570 -0.013 0.000 2.474 437 I HA 0.219 4.389 4.170 0.000 0.000 0.287 437 I C 0.962 177.072 176.117 -0.013 0.000 1.048 437 I CA -0.684 60.607 61.300 -0.013 0.000 1.383 437 I CB 0.800 38.791 38.000 -0.015 0.000 1.412 437 I HN 0.871 nan 8.210 nan 0.000 0.531 438 D N 4.400 124.792 120.400 -0.013 0.000 2.533 438 D HA -0.006 4.634 4.640 0.000 0.000 0.236 438 D C 0.895 177.188 176.300 -0.011 0.000 1.137 438 D CA 0.189 54.182 54.000 -0.012 0.000 0.867 438 D CB 1.396 42.189 40.800 -0.012 0.000 1.170 438 D HN 0.679 nan 8.370 nan 0.000 0.474 439 A N 4.217 127.031 122.820 -0.010 0.000 1.902 439 A HA -0.241 4.079 4.320 0.000 0.000 0.217 439 A C 1.928 179.507 177.584 -0.009 0.000 1.181 439 A CA 1.881 53.912 52.037 -0.010 0.000 0.623 439 A CB -0.395 18.600 19.000 -0.009 0.000 0.818 439 A HN 0.719 nan 8.150 nan 0.000 0.443 440 E N 0.272 120.466 120.200 -0.009 0.000 2.077 440 E HA -0.132 4.218 4.350 0.000 0.000 0.193 440 E C 1.727 178.322 176.600 -0.009 0.000 0.989 440 E CA 1.832 58.227 56.400 -0.008 0.000 0.800 440 E CB -0.613 29.082 29.700 -0.008 0.000 0.746 440 E HN 0.255 nan 8.360 nan 0.000 0.452 441 V N 0.513 120.421 119.914 -0.010 0.000 2.332 441 V HA -0.275 3.846 4.120 0.000 0.000 0.248 441 V C 2.528 178.615 176.094 -0.012 0.000 1.055 441 V CA 2.087 64.379 62.300 -0.012 0.000 1.038 441 V CB -0.573 31.241 31.823 -0.015 0.000 0.651 441 V HN 0.307 nan 8.190 nan 0.000 0.450 442 M N 0.722 120.315 119.600 -0.011 0.000 2.159 442 M HA -0.121 4.360 4.480 0.000 0.000 0.263 442 M C 1.867 178.163 176.300 -0.007 0.000 1.063 442 M CA 1.731 57.025 55.300 -0.010 0.000 1.110 442 M CB -0.532 32.062 32.600 -0.010 0.000 1.374 442 M HN 0.409 nan 8.290 nan 0.000 0.411 443 N N -0.898 117.799 118.700 -0.006 0.000 2.251 443 N HA -0.052 4.688 4.740 0.000 0.000 0.181 443 N C 1.721 177.230 175.510 -0.002 0.000 1.019 443 N CA 1.585 54.633 53.050 -0.004 0.000 0.862 443 N CB -0.967 37.518 38.487 -0.004 0.000 0.992 443 N HN 0.472 nan 8.380 nan 0.000 0.429 444 S N 0.866 116.564 115.700 -0.003 0.000 2.465 444 S HA -0.057 4.413 4.470 0.000 0.000 0.241 444 S C 0.902 175.502 174.600 -0.001 0.000 1.000 444 S CA 0.136 58.335 58.200 -0.002 0.000 0.964 444 S CB -0.793 62.404 63.200 -0.005 0.000 0.763 444 S HN 0.230 nan 8.310 nan 0.000 0.512 445 L N 2.429 123.651 121.223 -0.002 0.000 2.678 445 L HA 0.333 4.673 4.340 0.000 0.000 0.276 445 L C 0.444 177.319 176.870 0.009 0.000 1.142 445 L CA -0.142 54.697 54.840 -0.001 0.000 0.961 445 L CB -0.276 41.781 42.059 -0.004 0.000 1.291 445 L HN 0.401 nan 8.230 nan 0.000 0.476 446 A N 4.003 126.831 122.820 0.013 0.000 2.386 446 A HA 0.701 5.021 4.320 0.000 0.000 0.311 446 A C -0.635 176.972 177.584 0.039 0.000 1.068 446 A CA -0.549 51.506 52.037 0.030 0.000 0.743 446 A CB 1.648 20.667 19.000 0.030 0.000 1.258 446 A HN 0.278 nan 8.150 nan 0.000 0.429 447 V N 2.827 122.781 119.914 0.068 0.000 2.408 447 V HA 0.441 4.561 4.120 0.000 0.000 0.267 447 V C 1.007 177.196 176.094 0.157 0.000 1.047 447 V CA 0.225 62.579 62.300 0.091 0.000 0.937 447 V CB 0.671 32.559 31.823 0.109 0.000 0.999 447 V HN 1.072 nan 8.190 nan 0.000 0.472 448 T N 2.303 116.936 114.554 0.132 0.000 2.912 448 T HA 0.392 4.742 4.350 0.000 0.000 0.280 448 T C 0.925 175.774 174.700 0.248 0.000 0.989 448 T CA -0.604 61.583 62.100 0.144 0.000 0.995 448 T CB 1.259 70.176 68.868 0.082 0.000 1.077 448 T HN 0.385 nan 8.240 nan 0.000 0.531 449 M N 0.774 120.489 119.600 0.192 0.000 2.159 449 M HA 0.000 4.480 4.480 0.000 0.000 0.263 449 M C 1.692 178.124 176.300 0.220 0.000 1.063 449 M CA 1.787 57.212 55.300 0.208 0.000 1.110 449 M CB -1.307 31.349 32.600 0.093 0.000 1.374 449 M HN 0.891 nan 8.290 nan 0.000 0.411 450 D N -0.032 120.458 120.400 0.151 0.000 2.149 450 D HA -0.203 4.437 4.640 0.000 0.000 0.198 450 D C 1.392 177.789 176.300 0.162 0.000 0.990 450 D CA 1.662 55.742 54.000 0.133 0.000 0.839 450 D CB -0.167 40.684 40.800 0.086 0.000 0.948 450 D HN 0.450 nan 8.370 nan 0.000 0.460 451 D N -0.797 119.683 120.400 0.134 0.000 2.117 451 D HA -0.165 4.475 4.640 0.000 0.000 0.197 451 D C 2.015 178.349 176.300 0.056 0.000 0.987 451 D CA 0.707 54.750 54.000 0.073 0.000 0.829 451 D CB -0.462 40.315 40.800 -0.038 0.000 0.961 451 D HN 0.335 nan 8.370 nan 0.000 0.460 452 F N 1.227 121.240 119.950 0.105 0.000 2.134 452 F HA -0.058 4.470 4.527 0.000 0.000 0.299 452 F C 2.665 178.504 175.800 0.066 0.000 1.097 452 F CA 0.942 58.988 58.000 0.075 0.000 1.264 452 F CB -0.100 38.923 39.000 0.038 0.000 1.001 452 F HN -0.200 nan 8.300 nan 0.000 0.479 453 R N -1.321 119.330 120.500 0.251 0.000 2.120 453 R HA -0.235 4.106 4.340 0.000 0.000 0.234 453 R C 2.053 178.427 176.300 0.124 0.000 1.123 453 R CA 1.623 57.815 56.100 0.153 0.000 0.975 453 R CB -0.702 29.674 30.300 0.127 0.000 0.866 453 R HN 0.405 nan 8.270 nan 0.000 0.446 454 W N 0.875 122.187 121.300 0.020 0.000 2.381 454 W HA -0.125 4.536 4.660 0.001 0.000 0.301 454 W C 2.172 178.682 176.519 -0.014 0.000 1.205 454 W CA 1.732 59.075 57.345 -0.004 0.000 1.285 454 W CB -0.265 29.182 29.460 -0.022 0.000 1.133 454 W HN 0.073 nan 8.180 nan 0.000 0.521 455 A N -0.048 122.796 122.820 0.039 0.000 1.933 455 A HA -0.175 4.145 4.320 0.000 0.000 0.218 455 A C 2.010 179.502 177.584 -0.152 0.000 1.175 455 A CA 1.727 53.700 52.037 -0.105 0.000 0.628 455 A CB -0.985 17.982 19.000 -0.056 0.000 0.814 455 A HN 0.378 nan 8.150 nan 0.000 0.444 456 L N 0.327 121.507 121.223 -0.071 0.000 2.056 456 L HA -0.172 4.169 4.340 0.000 0.000 0.207 456 L C 3.004 179.806 176.870 -0.113 0.000 1.078 456 L CA 1.590 56.397 54.840 -0.054 0.000 0.749 456 L CB -0.340 41.715 42.059 -0.007 0.000 0.901 456 L HN 0.598 nan 8.230 nan 0.000 0.433 457 S N -1.288 114.294 115.700 -0.198 0.000 2.442 457 S HA -0.188 4.282 4.470 0.000 0.000 0.236 457 S C 1.785 176.213 174.600 -0.286 0.000 1.007 457 S CA 0.824 58.886 58.200 -0.230 0.000 0.965 457 S CB -0.176 62.855 63.200 -0.282 0.000 0.773 457 S HN 0.439 nan 8.310 nan 0.000 0.504 458 Q N 0.731 120.295 119.800 -0.393 0.000 2.391 458 Q HA 0.359 4.699 4.340 0.000 0.000 0.211 458 Q C 0.976 176.869 176.000 -0.178 0.000 0.908 458 Q CA 0.072 55.659 55.803 -0.359 0.000 0.920 458 Q CB -0.119 28.268 28.738 -0.583 0.000 1.056 458 Q HN 0.529 nan 8.270 nan 0.000 0.523 459 S N 1.306 116.946 115.700 -0.101 0.000 2.580 459 S HA 0.079 4.549 4.470 0.000 0.000 0.261 459 S C 0.110 174.706 174.600 -0.007 0.000 1.366 459 S CA 0.003 58.211 58.200 0.014 0.000 0.996 459 S CB 0.284 63.608 63.200 0.207 0.000 0.902 459 S HN 0.254 nan 8.310 nan 0.000 0.566 460 N N 1.272 119.934 118.700 -0.063 0.000 2.369 460 N HA 0.378 5.119 4.740 0.000 0.000 0.287 460 N C -2.941 172.424 175.510 -0.240 0.000 1.067 460 N CA -1.228 51.751 53.050 -0.118 0.000 0.888 460 N CB 1.928 40.364 38.487 -0.086 0.000 1.616 460 N HN 0.387 nan 8.380 nan 0.000 0.482 461 P HA 0.155 nan 4.420 nan 0.000 0.277 461 P C -0.094 177.118 177.300 -0.147 0.000 1.240 461 P CA 0.216 63.191 63.100 -0.208 0.000 0.798 461 P CB 0.793 32.429 31.700 -0.106 0.000 0.979 462 S N 0.000 115.613 115.700 -0.146 0.000 2.498 462 S HA 0.000 4.470 4.470 0.000 0.000 0.327 462 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 462 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 462 S HN 0.000 nan 8.310 nan 0.000 0.517