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 3hu2_1_D DATA FIRST_RESID 12 DATA SEQUENCE LSTAILKQKN RPNRLIVDEA INEDNSVVSL SQPKMDELQL FRGDTVLLKG DATA SEQUENCE KKRREAVCIV LSDDTCSDEK IRMNAVVRNN LRVRLGDVIS 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 SA 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 0.000 176.871 176.870 0.001 0.000 1.165 12 L CA 0.000 54.840 54.840 0.000 0.000 0.813 12 L CB 0.000 42.060 42.059 0.002 0.000 0.961 13 S N -1.326 114.376 115.700 0.003 0.000 2.468 13 S HA -0.005 4.466 4.470 0.002 0.000 0.226 13 S C 1.769 176.371 174.600 0.003 0.000 1.051 13 S CA 1.020 59.224 58.200 0.006 0.000 0.943 13 S CB -0.526 62.680 63.200 0.011 0.000 0.810 13 S HN 0.474 nan 8.310 nan 0.000 0.509 14 T N 2.018 116.571 114.554 -0.001 0.000 2.969 14 T HA -0.029 4.322 4.350 0.002 0.000 0.271 14 T C 1.768 176.463 174.700 -0.008 0.000 1.127 14 T CA 1.263 63.358 62.100 -0.008 0.000 1.102 14 T CB -1.023 67.840 68.868 -0.009 0.000 0.855 14 T HN 0.600 nan 8.240 nan 0.000 0.536 15 A N 1.149 123.966 122.820 -0.004 0.000 1.971 15 A HA -0.159 4.162 4.320 0.002 0.000 0.222 15 A C 2.202 179.783 177.584 -0.004 0.000 1.182 15 A CA 1.951 53.985 52.037 -0.005 0.000 0.649 15 A CB -0.938 18.059 19.000 -0.005 0.000 0.818 15 A HN 0.709 nan 8.150 nan 0.000 0.458 16 I N -0.879 119.690 120.570 -0.002 0.000 2.567 16 I HA -0.194 3.977 4.170 0.002 0.000 0.257 16 I C 1.775 177.890 176.117 -0.003 0.000 1.184 16 I CA 1.140 62.442 61.300 0.004 0.000 1.451 16 I CB 0.008 38.017 38.000 0.016 0.000 1.089 16 I HN 0.357 nan 8.210 nan 0.000 0.441 17 L N -0.002 121.212 121.223 -0.015 0.000 2.446 17 L HA 0.052 4.393 4.340 0.002 0.000 0.219 17 L C 1.186 178.051 176.870 -0.009 0.000 1.116 17 L CA 0.029 54.854 54.840 -0.024 0.000 0.844 17 L CB -0.394 41.639 42.059 -0.043 0.000 0.970 17 L HN 0.030 nan 8.230 nan 0.000 0.457 18 K N 0.998 121.395 120.400 -0.004 0.000 2.448 18 K HA -0.046 4.275 4.320 0.002 0.000 0.278 18 K C 0.996 177.599 176.600 0.005 0.000 1.009 18 K CA 0.023 56.310 56.287 -0.001 0.000 0.995 18 K CB 0.770 33.269 32.500 -0.002 0.000 0.917 18 K HN 0.144 nan 8.250 nan 0.000 0.481 19 Q N 2.203 122.007 119.800 0.006 0.000 2.112 19 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 19 Q C -0.339 175.667 176.000 0.011 0.000 0.987 19 Q CA 1.388 57.198 55.803 0.011 0.000 0.858 19 Q CB -0.117 28.627 28.738 0.010 0.000 0.905 19 Q HN 0.505 nan 8.270 nan 0.000 0.420 20 K N 1.466 121.870 120.400 0.007 0.000 6.691 20 K HA -0.105 4.216 4.320 0.002 0.000 0.741 20 K C -1.272 175.331 176.600 0.005 0.000 2.096 20 K CA 0.166 56.456 56.287 0.005 0.000 1.671 20 K CB -0.591 31.912 32.500 0.005 0.000 1.891 20 K HN 0.228 nan 8.250 nan 0.000 0.314 21 N N 3.438 122.139 118.700 0.002 0.000 2.452 21 N HA 0.179 4.920 4.740 0.002 0.000 0.266 21 N C -0.158 175.353 175.510 0.001 0.000 1.175 21 N CA 0.155 53.207 53.050 0.002 0.000 0.945 21 N CB 0.644 39.132 38.487 0.001 0.000 1.063 21 N HN 0.321 nan 8.380 nan 0.000 0.472 22 R N 2.182 122.683 120.500 0.002 0.000 2.725 22 R HA 0.348 4.689 4.340 0.002 0.000 0.277 22 R C -1.467 174.832 176.300 -0.002 0.000 0.987 22 R CA -1.374 54.726 56.100 0.000 0.000 0.901 22 R CB 1.532 31.834 30.300 0.003 0.000 1.207 22 R HN 0.240 nan 8.270 nan 0.000 0.463 23 P HA -0.303 nan 4.420 nan 0.000 0.222 23 P C 0.282 177.576 177.300 -0.009 0.000 1.157 23 P CA 1.710 64.805 63.100 -0.008 0.000 0.905 23 P CB 0.119 31.812 31.700 -0.012 0.000 0.792 24 N N -1.694 117.001 118.700 -0.009 0.000 2.325 24 N HA -0.046 4.695 4.740 0.002 0.000 0.182 24 N C 0.785 176.292 175.510 -0.005 0.000 1.088 24 N CA -0.007 53.037 53.050 -0.010 0.000 0.879 24 N CB -0.105 38.375 38.487 -0.013 0.000 0.983 24 N HN 0.067 nan 8.380 nan 0.000 0.471 25 R N 1.015 121.515 120.500 -0.000 0.000 2.343 25 R HA 0.327 4.668 4.340 0.002 0.000 0.326 25 R C -0.874 175.427 176.300 0.002 0.000 1.055 25 R CA 0.037 56.139 56.100 0.003 0.000 0.961 25 R CB 0.221 30.525 30.300 0.007 0.000 0.978 25 R HN 0.170 nan 8.270 nan 0.000 0.443 26 L N 5.029 126.253 121.223 0.002 0.000 2.401 26 L HA 0.478 4.819 4.340 0.002 0.000 0.266 26 L C -0.224 176.648 176.870 0.003 0.000 0.991 26 L CA -0.863 53.978 54.840 0.001 0.000 0.818 26 L CB 2.191 44.249 42.059 -0.001 0.000 1.321 26 L HN 0.490 nan 8.230 nan 0.000 0.413 27 I N 2.623 123.196 120.570 0.004 0.000 2.496 27 I HA 0.078 4.249 4.170 0.002 0.000 0.285 27 I C 0.207 176.327 176.117 0.005 0.000 1.080 27 I CA -0.508 60.795 61.300 0.005 0.000 1.404 27 I CB 1.326 39.329 38.000 0.005 0.000 1.403 27 I HN 0.331 nan 8.210 nan 0.000 0.539 28 V N 3.129 123.046 119.914 0.006 0.000 2.397 28 V HA 0.273 4.394 4.120 0.002 0.000 0.262 28 V C -0.127 175.971 176.094 0.007 0.000 1.047 28 V CA -0.403 61.901 62.300 0.007 0.000 1.003 28 V CB 0.676 32.504 31.823 0.008 0.000 1.037 28 V HN 0.567 nan 8.190 nan 0.000 0.480 29 D N 3.176 123.580 120.400 0.007 0.000 2.268 29 D HA 0.315 4.956 4.640 0.002 0.000 0.249 29 D C -0.047 176.258 176.300 0.009 0.000 1.008 29 D CA -0.530 53.474 54.000 0.007 0.000 0.939 29 D CB 2.067 42.871 40.800 0.006 0.000 1.170 29 D HN 0.854 nan 8.370 nan 0.000 0.468 30 E N 0.312 120.517 120.200 0.009 0.000 2.413 30 E HA 0.364 4.715 4.350 0.002 0.000 0.263 30 E C -1.014 175.593 176.600 0.011 0.000 1.015 30 E CA -0.310 56.096 56.400 0.011 0.000 0.916 30 E CB 0.668 30.374 29.700 0.010 0.000 0.947 30 E HN 0.352 nan 8.360 nan 0.000 0.440 31 A N 4.422 127.250 122.820 0.013 0.000 2.354 31 A HA 0.341 4.662 4.320 0.002 0.000 0.269 31 A C 1.037 178.628 177.584 0.013 0.000 1.109 31 A CA -0.084 51.961 52.037 0.013 0.000 0.800 31 A CB -0.053 18.956 19.000 0.016 0.000 1.045 31 A HN 0.808 nan 8.150 nan 0.000 0.489 32 I N -0.039 120.537 120.570 0.011 0.000 2.852 32 I HA 0.129 4.300 4.170 0.002 0.000 0.264 32 I C 0.629 176.752 176.117 0.010 0.000 1.179 32 I CA 0.261 61.567 61.300 0.010 0.000 1.480 32 I CB -0.019 37.986 38.000 0.008 0.000 1.111 32 I HN 0.471 nan 8.210 nan 0.000 0.441 33 N N 2.494 121.200 118.700 0.010 0.000 2.469 33 N HA 0.039 4.780 4.740 0.002 0.000 0.239 33 N C 0.244 175.762 175.510 0.014 0.000 1.053 33 N CA 0.193 53.249 53.050 0.009 0.000 0.937 33 N CB 1.043 39.533 38.487 0.006 0.000 1.163 33 N HN 0.232 nan 8.380 nan 0.000 0.509 34 E N 1.212 121.423 120.200 0.018 0.000 2.502 34 E HA -0.013 4.338 4.350 0.002 0.000 0.194 34 E C -0.575 176.047 176.600 0.037 0.000 1.062 34 E CA 0.012 56.429 56.400 0.027 0.000 0.867 34 E CB -0.045 29.672 29.700 0.028 0.000 0.888 34 E HN 0.552 nan 8.360 nan 0.000 0.510 35 D N -0.597 119.819 120.400 0.026 0.000 2.382 35 D HA 0.023 4.664 4.640 0.002 0.000 0.245 35 D C 0.844 177.167 176.300 0.039 0.000 1.120 35 D CA -0.009 54.005 54.000 0.024 0.000 0.890 35 D CB 0.731 41.520 40.800 -0.018 0.000 1.201 35 D HN -0.118 nan 8.370 nan 0.000 0.433 36 N N 1.374 120.121 118.700 0.078 0.000 2.223 36 N HA -0.127 4.614 4.740 0.002 0.000 0.185 36 N C 1.104 176.645 175.510 0.052 0.000 1.016 36 N CA 0.659 53.774 53.050 0.108 0.000 0.863 36 N CB -0.057 38.570 38.487 0.233 0.000 0.983 36 N HN 0.234 nan 8.380 nan 0.000 0.429 37 S N -0.228 115.466 115.700 -0.009 0.000 2.593 37 S HA 0.118 4.589 4.470 0.002 0.000 0.217 37 S C 0.380 174.972 174.600 -0.012 0.000 0.966 37 S CA -0.209 57.977 58.200 -0.024 0.000 0.914 37 S CB 0.336 63.492 63.200 -0.073 0.000 0.776 37 S HN 0.056 nan 8.310 nan 0.000 0.523 38 V N 2.390 122.302 119.914 -0.003 0.000 2.540 38 V HA 0.679 4.800 4.120 0.002 0.000 0.302 38 V C -0.769 175.328 176.094 0.004 0.000 1.035 38 V CA -0.672 61.626 62.300 -0.002 0.000 0.873 38 V CB 1.786 33.606 31.823 -0.005 0.000 0.992 38 V HN 0.109 nan 8.190 nan 0.000 0.428 39 V N 3.684 123.598 119.914 -0.000 0.000 2.715 39 V HA 0.841 4.962 4.120 0.002 0.000 0.310 39 V C -0.190 175.905 176.094 0.001 0.000 1.054 39 V CA -0.444 61.857 62.300 0.001 0.000 0.928 39 V CB 1.925 33.746 31.823 -0.003 0.000 1.007 39 V HN 0.814 nan 8.190 nan 0.000 0.437 40 S N 4.312 120.014 115.700 0.003 0.000 2.482 40 S HA 0.845 5.316 4.470 0.002 0.000 0.303 40 S C -0.564 174.038 174.600 0.002 0.000 1.091 40 S CA -0.604 57.598 58.200 0.004 0.000 1.057 40 S CB 1.249 64.452 63.200 0.006 0.000 1.031 40 S HN 0.711 nan 8.310 nan 0.000 0.485 41 L N 1.831 123.056 121.223 0.003 0.000 2.354 41 L HA 0.588 4.929 4.340 0.002 0.000 0.264 41 L C 0.527 177.400 176.870 0.005 0.000 1.008 41 L CA -0.969 53.872 54.840 0.002 0.000 0.819 41 L CB 2.094 44.151 42.059 -0.003 0.000 1.339 41 L HN 0.760 nan 8.230 nan 0.000 0.420 42 S N 0.004 115.707 115.700 0.005 0.000 2.573 42 S HA -0.006 4.465 4.470 0.002 0.000 0.277 42 S C 0.652 175.258 174.600 0.010 0.000 1.346 42 S CA -0.199 58.005 58.200 0.007 0.000 1.034 42 S CB 1.409 64.613 63.200 0.006 0.000 0.879 42 S HN 0.689 nan 8.310 nan 0.000 0.528 43 Q N 1.962 121.770 119.800 0.014 0.000 2.096 43 Q HA 0.026 4.367 4.340 0.002 0.000 0.204 43 Q C -0.940 175.072 176.000 0.019 0.000 0.982 43 Q CA 2.068 57.883 55.803 0.020 0.000 0.850 43 Q CB -1.693 27.058 28.738 0.021 0.000 0.901 43 Q HN 0.719 nan 8.270 nan 0.000 0.422 44 P HA -0.068 nan 4.420 nan 0.000 0.226 44 P C 0.492 177.796 177.300 0.006 0.000 1.153 44 P CA 1.133 64.240 63.100 0.012 0.000 0.777 44 P CB 0.106 31.811 31.700 0.009 0.000 0.794 45 K N -0.286 120.117 120.400 0.004 0.000 2.137 45 K HA 0.099 4.420 4.320 0.002 0.000 0.202 45 K C 1.949 178.543 176.600 -0.010 0.000 1.052 45 K CA 1.238 57.523 56.287 -0.004 0.000 0.961 45 K CB -0.888 31.610 32.500 -0.004 0.000 0.741 45 K HN 0.001 nan 8.250 nan 0.000 0.452 46 M N 0.345 119.943 119.600 -0.004 0.000 2.159 46 M HA -0.158 4.323 4.480 0.002 0.000 0.263 46 M C 1.202 177.491 176.300 -0.017 0.000 1.063 46 M CA 1.968 57.263 55.300 -0.010 0.000 1.110 46 M CB -0.345 32.265 32.600 0.016 0.000 1.374 46 M HN 0.122 nan 8.290 nan 0.000 0.411 47 D N 0.110 120.516 120.400 0.011 0.000 2.117 47 D HA -0.179 4.462 4.640 0.002 0.000 0.197 47 D C 1.947 178.240 176.300 -0.011 0.000 0.987 47 D CA 1.098 55.110 54.000 0.020 0.000 0.829 47 D CB -0.022 40.799 40.800 0.036 0.000 0.961 47 D HN 0.357 nan 8.370 nan 0.000 0.460 48 E N -0.036 120.155 120.200 -0.015 0.000 2.072 48 E HA -0.106 4.246 4.350 0.002 0.000 0.191 48 E C 1.631 178.207 176.600 -0.040 0.000 0.985 48 E CA 0.621 57.009 56.400 -0.020 0.000 0.801 48 E CB 0.051 29.743 29.700 -0.014 0.000 0.750 48 E HN 0.294 nan 8.360 nan 0.000 0.452 49 L N 0.569 121.759 121.223 -0.055 0.000 2.591 49 L HA 0.057 4.398 4.340 0.002 0.000 0.228 49 L C 0.313 177.106 176.870 -0.128 0.000 1.133 49 L CA 0.122 54.917 54.840 -0.075 0.000 0.880 49 L CB -0.007 42.012 42.059 -0.066 0.000 1.033 49 L HN 0.113 nan 8.230 nan 0.000 0.450 50 Q N 0.891 120.595 119.800 -0.159 0.000 2.443 50 Q HA -0.188 4.153 4.340 0.002 0.000 0.337 50 Q C -0.814 174.887 176.000 -0.498 0.000 1.401 50 Q CA 0.451 56.066 55.803 -0.314 0.000 0.943 50 Q CB -1.356 27.221 28.738 -0.269 0.000 1.177 50 Q HN 0.454 nan 8.270 nan 0.000 0.394 51 L N 1.185 122.187 121.223 -0.368 0.000 2.294 51 L HA 0.509 4.850 4.340 0.002 0.000 0.283 51 L C 0.204 176.949 176.870 -0.207 0.000 1.015 51 L CA -0.528 54.128 54.840 -0.307 0.000 0.831 51 L CB 0.646 42.621 42.059 -0.139 0.000 1.217 51 L HN 0.097 nan 8.230 nan 0.000 0.420 52 F N 1.264 121.207 119.950 -0.012 0.000 2.375 52 F HA 0.372 4.900 4.527 0.002 0.000 0.313 52 F C 1.172 176.963 175.800 -0.014 0.000 1.176 52 F CA -0.864 57.129 58.000 -0.012 0.000 1.142 52 F CB 0.482 39.474 39.000 -0.013 0.000 1.275 52 F HN 0.407 nan 8.300 nan 0.000 0.544 53 R N 0.482 121.109 120.500 0.211 0.000 2.522 53 R HA 0.232 4.573 4.340 0.002 0.000 0.284 53 R C 0.883 177.230 176.300 0.078 0.000 1.032 53 R CA 1.133 57.293 56.100 0.100 0.000 1.049 53 R CB -0.060 30.279 30.300 0.065 0.000 0.956 53 R HN 0.953 nan 8.270 nan 0.000 0.422 54 G N 2.979 111.807 108.800 0.046 0.000 2.199 54 G HA2 -0.230 3.731 3.960 0.002 0.000 0.254 54 G HA3 -0.230 3.731 3.960 0.002 0.000 0.254 54 G C -0.278 174.635 174.900 0.022 0.000 0.982 54 G CA 0.130 45.247 45.100 0.028 0.000 0.632 54 G HN 0.657 nan 8.290 nan 0.000 0.529 55 D N 2.217 122.635 120.400 0.030 0.000 2.425 55 D HA 0.397 5.038 4.640 0.002 0.000 0.247 55 D C 1.235 177.525 176.300 -0.016 0.000 1.147 55 D CA 1.077 55.082 54.000 0.009 0.000 0.879 55 D CB 0.989 41.790 40.800 0.003 0.000 1.179 55 D HN 0.464 nan 8.370 nan 0.000 0.456 56 T N -0.813 113.724 114.554 -0.028 0.000 2.817 56 T HA 0.365 4.716 4.350 0.002 0.000 0.295 56 T C 0.457 175.117 174.700 -0.067 0.000 0.958 56 T CA -0.843 61.230 62.100 -0.046 0.000 1.157 56 T CB 0.483 69.320 68.868 -0.051 0.000 0.898 56 T HN 0.184 nan 8.240 nan 0.000 0.536 57 V N 1.446 121.314 119.914 -0.078 0.000 2.960 57 V HA 0.822 4.943 4.120 0.002 0.000 0.315 57 V C -0.582 175.435 176.094 -0.128 0.000 1.087 57 V CA -1.534 60.712 62.300 -0.089 0.000 0.982 57 V CB 1.675 33.459 31.823 -0.065 0.000 1.039 57 V HN 0.846 nan 8.190 nan 0.000 0.437 58 L N 3.846 124.989 121.223 -0.132 0.000 2.287 58 L HA 0.667 5.008 4.340 0.002 0.000 0.287 58 L C -0.735 176.078 176.870 -0.094 0.000 1.022 58 L CA -0.181 54.561 54.840 -0.164 0.000 0.814 58 L CB 0.784 42.735 42.059 -0.180 0.000 1.217 58 L HN 0.737 nan 8.230 nan 0.000 0.420 59 L N 5.360 126.534 121.223 -0.081 0.000 2.295 59 L HA 0.541 4.882 4.340 0.002 0.000 0.285 59 L C -0.115 176.741 176.870 -0.024 0.000 1.035 59 L CA -0.587 54.228 54.840 -0.041 0.000 0.806 59 L CB 1.221 43.263 42.059 -0.029 0.000 1.214 59 L HN 0.537 nan 8.230 nan 0.000 0.426 60 K N 1.971 122.366 120.400 -0.008 0.000 2.425 60 K HA 0.486 4.807 4.320 0.002 0.000 0.259 60 K C 0.166 176.773 176.600 0.011 0.000 0.978 60 K CA -0.351 55.940 56.287 0.006 0.000 0.883 60 K CB 2.019 34.527 32.500 0.014 0.000 1.110 60 K HN 0.773 nan 8.250 nan 0.000 0.436 61 G N 2.324 111.131 108.800 0.012 0.000 2.882 61 G HA2 0.272 4.233 3.960 0.002 0.000 0.164 61 G HA3 0.272 4.233 3.960 0.002 0.000 0.164 61 G C -0.561 174.347 174.900 0.013 0.000 1.429 61 G CA -0.408 44.699 45.100 0.012 0.000 1.059 61 G HN 0.364 nan 8.290 nan 0.000 0.581 62 K N -0.103 120.301 120.400 0.006 0.000 2.095 62 K HA 0.403 4.724 4.320 0.002 0.000 0.252 62 K C -0.570 176.017 176.600 -0.023 0.000 0.977 62 K CA -0.490 55.796 56.287 -0.001 0.000 0.900 62 K CB 1.218 33.716 32.500 -0.003 0.000 1.060 62 K HN 0.368 nan 8.250 nan 0.000 0.449 63 K N 1.475 121.845 120.400 -0.050 0.000 3.419 63 K HA -0.293 4.028 4.320 0.002 0.000 0.272 63 K C 0.076 176.638 176.600 -0.063 0.000 0.973 63 K CA 0.874 57.104 56.287 -0.095 0.000 0.749 63 K CB -1.039 31.393 32.500 -0.113 0.000 1.403 63 K HN 0.839 nan 8.250 nan 0.000 0.456 64 R N -1.303 119.175 120.500 -0.036 0.000 3.928 64 R HA -0.224 4.117 4.340 0.002 0.000 0.417 64 R C -0.380 175.926 176.300 0.009 0.000 0.647 64 R CA 2.020 58.113 56.100 -0.011 0.000 1.610 64 R CB -0.544 29.743 30.300 -0.022 0.000 2.164 64 R HN 0.403 nan 8.270 nan 0.000 0.406 65 R N 1.951 122.453 120.500 0.003 0.000 2.623 65 R HA 0.179 4.520 4.340 0.002 0.000 0.271 65 R C -0.200 176.116 176.300 0.026 0.000 1.043 65 R CA 0.641 56.751 56.100 0.017 0.000 1.083 65 R CB 0.410 30.716 30.300 0.010 0.000 0.974 65 R HN 0.418 nan 8.270 nan 0.000 0.436 66 E N -0.317 119.907 120.200 0.039 0.000 2.393 66 E HA 0.706 5.057 4.350 0.002 0.000 0.273 66 E C -1.299 175.318 176.600 0.029 0.000 0.918 66 E CA -0.931 55.487 56.400 0.031 0.000 0.773 66 E CB 2.500 32.231 29.700 0.050 0.000 1.275 66 E HN 0.647 nan 8.360 nan 0.000 0.451 67 A N 0.777 123.593 122.820 -0.007 0.000 2.549 67 A HA 0.607 4.928 4.320 0.002 0.000 0.297 67 A C -1.184 176.355 177.584 -0.076 0.000 1.061 67 A CA -0.758 51.273 52.037 -0.009 0.000 0.690 67 A CB 1.350 20.361 19.000 0.019 0.000 1.287 67 A HN 0.351 nan 8.150 nan 0.000 0.402 68 V N -1.166 118.695 119.914 -0.087 0.000 2.384 68 V HA 0.762 4.883 4.120 0.002 0.000 0.287 68 V C -0.202 175.852 176.094 -0.067 0.000 1.020 68 V CA -0.723 61.490 62.300 -0.145 0.000 0.850 68 V CB 0.097 31.764 31.823 -0.260 0.000 0.987 68 V HN 0.986 nan 8.190 nan 0.000 0.436 69 C N 4.593 123.854 119.300 -0.065 0.000 3.080 69 C HA 0.684 5.145 4.460 0.002 0.000 0.307 69 C C 0.003 174.973 174.990 -0.033 0.000 1.311 69 C CA -0.740 58.258 59.018 -0.034 0.000 1.533 69 C CB 2.015 29.742 27.740 -0.022 0.000 1.970 69 C HN 0.904 nan 8.230 nan 0.000 0.467 70 I N 1.675 122.235 120.570 -0.018 0.000 2.396 70 I HA 0.372 4.543 4.170 0.002 0.000 0.292 70 I C 0.003 176.115 176.117 -0.009 0.000 0.999 70 I CA -0.068 61.226 61.300 -0.011 0.000 1.310 70 I CB 1.055 39.054 38.000 -0.001 0.000 1.404 70 I HN 0.304 nan 8.210 nan 0.000 0.496 71 V N 8.121 128.030 119.914 -0.007 0.000 2.407 71 V HA 0.529 4.650 4.120 0.002 0.000 0.278 71 V C -0.380 175.720 176.094 0.009 0.000 1.037 71 V CA -0.282 62.016 62.300 -0.003 0.000 0.900 71 V CB 1.182 32.998 31.823 -0.012 0.000 0.983 71 V HN 0.504 nan 8.190 nan 0.000 0.459 72 L N 5.669 126.897 121.223 0.009 0.000 2.388 72 L HA 0.600 4.941 4.340 0.002 0.000 0.264 72 L C 0.226 177.105 176.870 0.015 0.000 0.998 72 L CA -0.739 54.110 54.840 0.015 0.000 0.817 72 L CB 2.573 44.639 42.059 0.011 0.000 1.338 72 L HN 0.719 nan 8.230 nan 0.000 0.414 73 S N -0.332 115.380 115.700 0.020 0.000 2.572 73 S HA 0.324 4.795 4.470 0.002 0.000 0.279 73 S C -0.694 173.913 174.600 0.012 0.000 1.341 73 S CA -0.474 57.737 58.200 0.018 0.000 1.043 73 S CB 1.354 64.568 63.200 0.022 0.000 0.887 73 S HN 0.624 nan 8.310 nan 0.000 0.516 74 D N 0.070 120.477 120.400 0.011 0.000 2.964 74 D HA 0.364 5.005 4.640 0.002 0.000 0.234 74 D C -0.381 175.924 176.300 0.008 0.000 1.223 74 D CA -0.579 53.426 54.000 0.008 0.000 0.889 74 D CB 1.979 42.783 40.800 0.007 0.000 1.609 74 D HN 0.384 nan 8.370 nan 0.000 0.523 75 D N 0.760 121.165 120.400 0.007 0.000 2.120 75 D HA -0.079 4.562 4.640 0.002 0.000 0.202 75 D C 1.607 177.911 176.300 0.006 0.000 0.972 75 D CA 1.034 55.038 54.000 0.006 0.000 0.837 75 D CB -0.051 40.753 40.800 0.006 0.000 0.989 75 D HN 0.414 nan 8.370 nan 0.000 0.469 76 T N -0.537 114.020 114.554 0.005 0.000 3.072 76 T HA -0.063 4.288 4.350 0.002 0.000 0.266 76 T C 0.772 175.475 174.700 0.005 0.000 1.127 76 T CA 0.164 62.267 62.100 0.005 0.000 1.107 76 T CB -0.481 68.390 68.868 0.005 0.000 0.910 76 T HN 0.166 nan 8.240 nan 0.000 0.513 77 C N 2.557 121.860 119.300 0.005 0.000 2.527 77 C HA 0.645 5.106 4.460 0.002 0.000 0.396 77 C C 0.897 175.889 174.990 0.005 0.000 1.289 77 C CA -0.901 58.120 59.018 0.005 0.000 2.047 77 C CB -0.243 27.500 27.740 0.005 0.000 2.568 77 C HN 0.487 nan 8.230 nan 0.000 0.573 78 S N 4.148 119.850 115.700 0.004 0.000 2.600 78 S HA 0.064 4.535 4.470 0.002 0.000 0.265 78 S C 0.805 175.406 174.600 0.003 0.000 1.325 78 S CA -0.282 57.920 58.200 0.004 0.000 1.002 78 S CB 0.772 63.974 63.200 0.003 0.000 0.921 78 S HN 0.870 nan 8.310 nan 0.000 0.554 79 D N 1.051 121.453 120.400 0.003 0.000 2.097 79 D HA -0.083 4.558 4.640 0.002 0.000 0.195 79 D C 1.176 177.477 176.300 0.001 0.000 0.989 79 D CA 1.152 55.154 54.000 0.002 0.000 0.827 79 D CB 0.065 40.867 40.800 0.002 0.000 0.966 79 D HN 0.440 nan 8.370 nan 0.000 0.456 80 E N 0.287 120.488 120.200 0.001 0.000 2.403 80 E HA 0.138 4.489 4.350 0.002 0.000 0.188 80 E C -0.063 176.537 176.600 0.001 0.000 1.056 80 E CA 0.167 56.568 56.400 0.001 0.000 0.892 80 E CB 0.328 30.028 29.700 0.001 0.000 1.049 80 E HN 0.298 nan 8.360 nan 0.000 0.465 81 K N 0.567 120.968 120.400 0.002 0.000 2.340 81 K HA 0.589 4.910 4.320 0.002 0.000 0.244 81 K C -0.622 175.979 176.600 0.002 0.000 0.973 81 K CA -0.809 55.479 56.287 0.002 0.000 0.828 81 K CB 2.578 35.080 32.500 0.003 0.000 1.226 81 K HN -0.061 nan 8.250 nan 0.000 0.437 82 I N 1.348 121.920 120.570 0.002 0.000 2.466 82 I HA 0.322 4.493 4.170 0.002 0.000 0.289 82 I C -1.003 175.116 176.117 0.004 0.000 1.026 82 I CA -0.718 60.583 61.300 0.002 0.000 1.078 82 I CB 1.079 39.079 38.000 -0.001 0.000 1.249 82 I HN 0.459 nan 8.210 nan 0.000 0.429 83 R N 8.940 129.443 120.500 0.005 0.000 2.202 83 R HA 0.604 4.945 4.340 0.002 0.000 0.334 83 R C -0.890 175.415 176.300 0.009 0.000 1.036 83 R CA -0.390 55.714 56.100 0.007 0.000 0.878 83 R CB 1.178 31.483 30.300 0.007 0.000 1.067 83 R HN 0.665 nan 8.270 nan 0.000 0.457 84 M N 0.439 120.046 119.600 0.012 0.000 2.421 84 M HA 0.345 4.826 4.480 0.002 0.000 0.287 84 M C -0.988 175.324 176.300 0.021 0.000 1.183 84 M CA -1.209 54.100 55.300 0.016 0.000 0.916 84 M CB 2.114 34.724 32.600 0.016 0.000 1.701 84 M HN 0.410 nan 8.290 nan 0.000 0.470 85 N N 1.986 120.703 118.700 0.028 0.000 2.381 85 N HA 0.561 5.302 4.740 0.002 0.000 0.254 85 N C 0.957 176.488 175.510 0.036 0.000 1.264 85 N CA -0.097 52.973 53.050 0.033 0.000 0.942 85 N CB 0.886 39.397 38.487 0.041 0.000 1.190 85 N HN 0.836 nan 8.380 nan 0.000 0.495 86 A N 0.248 123.089 122.820 0.035 0.000 1.986 86 A HA -0.167 4.154 4.320 0.002 0.000 0.220 86 A C 2.036 179.645 177.584 0.041 0.000 1.171 86 A CA 1.715 53.771 52.037 0.032 0.000 0.640 86 A CB -1.134 17.882 19.000 0.026 0.000 0.811 86 A HN 0.507 nan 8.150 nan 0.000 0.451 87 V N -0.523 119.426 119.914 0.059 0.000 2.307 87 V HA -0.210 3.911 4.120 0.002 0.000 0.245 87 V C 2.588 178.731 176.094 0.081 0.000 1.045 87 V CA 1.994 64.343 62.300 0.082 0.000 1.024 87 V CB -0.583 31.314 31.823 0.124 0.000 0.651 87 V HN 0.411 nan 8.190 nan 0.000 0.449 88 V N -0.290 119.666 119.914 0.071 0.000 2.358 88 V HA -0.216 3.905 4.120 0.002 0.000 0.246 88 V C 2.514 178.633 176.094 0.042 0.000 1.047 88 V CA 1.832 64.167 62.300 0.058 0.000 1.035 88 V CB -0.871 30.978 31.823 0.044 0.000 0.658 88 V HN 0.424 nan 8.190 nan 0.000 0.452 89 R N 0.296 120.817 120.500 0.034 0.000 2.091 89 R HA -0.216 4.125 4.340 0.002 0.000 0.238 89 R C 2.291 178.605 176.300 0.023 0.000 1.136 89 R CA 2.005 58.119 56.100 0.024 0.000 0.959 89 R CB -0.485 29.827 30.300 0.020 0.000 0.856 89 R HN 0.590 nan 8.270 nan 0.000 0.437 90 N N 0.594 119.312 118.700 0.028 0.000 2.106 90 N HA -0.133 4.608 4.740 0.002 0.000 0.188 90 N C 1.194 176.721 175.510 0.028 0.000 1.029 90 N CA 1.606 54.670 53.050 0.024 0.000 0.848 90 N CB -0.083 38.419 38.487 0.025 0.000 1.007 90 N HN 0.229 nan 8.380 nan 0.000 0.423 91 N N -0.601 118.126 118.700 0.045 0.000 2.223 91 N HA -0.041 4.700 4.740 0.002 0.000 0.185 91 N C 1.023 176.555 175.510 0.036 0.000 1.016 91 N CA 0.673 53.755 53.050 0.052 0.000 0.863 91 N CB -0.004 38.531 38.487 0.080 0.000 0.983 91 N HN 0.236 nan 8.380 nan 0.000 0.429 92 L N 0.532 121.772 121.223 0.028 0.000 2.554 92 L HA 0.171 4.512 4.340 0.002 0.000 0.226 92 L C 0.053 176.929 176.870 0.009 0.000 1.137 92 L CA -0.010 54.841 54.840 0.018 0.000 0.863 92 L CB 0.007 42.075 42.059 0.016 0.000 0.985 92 L HN 0.109 nan 8.230 nan 0.000 0.451 93 R N 0.141 120.645 120.500 0.007 0.000 3.267 93 R HA -0.126 4.215 4.340 0.002 0.000 0.254 93 R C -0.709 175.589 176.300 -0.002 0.000 0.993 93 R CA 0.719 56.818 56.100 -0.003 0.000 0.670 93 R CB -2.615 27.676 30.300 -0.015 0.000 1.125 93 R HN 0.285 nan 8.270 nan 0.000 0.434 94 V N -2.426 117.490 119.914 0.004 0.000 2.656 94 V HA 0.729 4.850 4.120 0.002 0.000 0.307 94 V C 0.546 176.643 176.094 0.005 0.000 1.051 94 V CA -1.383 60.920 62.300 0.005 0.000 0.893 94 V CB 2.780 34.608 31.823 0.008 0.000 0.999 94 V HN 0.122 nan 8.190 nan 0.000 0.426 95 R N 2.613 123.115 120.500 0.003 0.000 2.528 95 R HA 0.684 5.025 4.340 0.002 0.000 0.271 95 R C -0.562 175.741 176.300 0.006 0.000 1.056 95 R CA -0.651 55.452 56.100 0.004 0.000 1.117 95 R CB 0.620 30.921 30.300 0.002 0.000 1.085 95 R HN 0.777 nan 8.270 nan 0.000 0.530 96 L N 1.572 122.799 121.223 0.006 0.000 2.578 96 L HA 0.093 4.434 4.340 0.002 0.000 0.279 96 L C 1.424 178.297 176.870 0.006 0.000 1.227 96 L CA 1.562 56.406 54.840 0.007 0.000 0.900 96 L CB 0.133 42.196 42.059 0.006 0.000 1.144 96 L HN 0.894 nan 8.230 nan 0.000 0.496 97 G N 0.960 109.764 108.800 0.006 0.000 2.149 97 G HA2 -0.204 3.758 3.960 0.002 0.000 0.235 97 G HA3 -0.204 3.758 3.960 0.002 0.000 0.235 97 G C -0.171 174.733 174.900 0.007 0.000 1.018 97 G CA -0.279 44.825 45.100 0.006 0.000 0.728 97 G HN 0.581 nan 8.290 nan 0.000 0.508 98 D N -0.309 120.096 120.400 0.008 0.000 2.217 98 D HA 0.546 5.187 4.640 0.002 0.000 0.248 98 D C 0.904 177.210 176.300 0.010 0.000 1.008 98 D CA 0.008 54.014 54.000 0.010 0.000 0.914 98 D CB 2.047 42.853 40.800 0.010 0.000 1.182 98 D HN 0.672 nan 8.370 nan 0.000 0.451 99 V N -0.268 119.653 119.914 0.012 0.000 2.530 99 V HA 0.603 4.724 4.120 0.002 0.000 0.282 99 V C 0.109 176.211 176.094 0.013 0.000 1.048 99 V CA -0.540 61.767 62.300 0.012 0.000 0.997 99 V CB 0.347 32.178 31.823 0.014 0.000 0.987 99 V HN 0.431 nan 8.190 nan 0.000 0.477 100 I N 1.703 122.279 120.570 0.010 0.000 2.828 100 I HA 0.773 4.944 4.170 0.002 0.000 0.302 100 I C -0.054 176.067 176.117 0.006 0.000 1.101 100 I CA -0.726 60.580 61.300 0.009 0.000 1.031 100 I CB 2.213 40.216 38.000 0.006 0.000 1.231 100 I HN 0.453 nan 8.210 nan 0.000 0.427 101 S N 4.685 120.389 115.700 0.007 0.000 2.452 101 S HA 0.549 5.020 4.470 0.002 0.000 0.284 101 S C -0.262 174.333 174.600 -0.008 0.000 1.171 101 S CA -0.344 57.858 58.200 0.003 0.000 1.064 101 S CB 0.427 63.632 63.200 0.009 0.000 0.967 101 S HN 0.626 nan 8.310 nan 0.000 0.484 102 I N 3.537 124.099 120.570 -0.013 0.000 2.353 102 I HA 0.345 4.516 4.170 0.002 0.000 0.293 102 I C -0.234 175.866 176.117 -0.029 0.000 0.992 102 I CA -0.270 61.016 61.300 -0.024 0.000 1.268 102 I CB 0.945 38.929 38.000 -0.026 0.000 1.387 102 I HN 0.559 nan 8.210 nan 0.000 0.478 103 Q N 8.784 128.561 119.800 -0.039 0.000 2.356 103 Q HA 0.536 4.877 4.340 0.002 0.000 0.270 103 Q C -2.567 173.401 176.000 -0.053 0.000 1.058 103 Q CA -2.165 53.615 55.803 -0.039 0.000 0.802 103 Q CB 2.365 31.086 28.738 -0.029 0.000 1.303 103 Q HN 0.324 nan 8.270 nan 0.000 0.444 104 P HA -0.024 nan 4.420 nan 0.000 0.264 104 P C -0.740 176.529 177.300 -0.051 0.000 1.193 104 P CA 0.084 63.146 63.100 -0.063 0.000 0.763 104 P CB 0.519 32.177 31.700 -0.069 0.000 0.810 105 C N 6.769 126.033 119.300 -0.059 0.000 3.335 105 C HA 0.352 4.813 4.460 0.002 0.000 0.217 105 C C -1.505 173.464 174.990 -0.035 0.000 1.330 105 C CA -1.708 57.279 59.018 -0.052 0.000 1.470 105 C CB -0.484 27.188 27.740 -0.114 0.000 1.806 105 C HN 0.436 nan 8.230 nan 0.000 0.468 106 P HA 0.087 nan 4.420 nan 0.000 0.240 106 P C 0.177 177.470 177.300 -0.013 0.000 1.190 106 P CA 1.064 64.152 63.100 -0.020 0.000 0.781 106 P CB 0.012 31.704 31.700 -0.013 0.000 0.931 107 D N 0.609 121.017 120.400 0.014 0.000 2.631 107 D HA 0.157 4.798 4.640 0.002 0.000 0.227 107 D C -0.606 175.732 176.300 0.063 0.000 1.146 107 D CA 0.156 54.173 54.000 0.030 0.000 1.009 107 D CB 0.231 41.058 40.800 0.044 0.000 1.057 107 D HN -0.068 nan 8.370 nan 0.000 0.509 108 V N 2.161 122.077 119.914 0.004 0.000 2.380 108 V HA 0.227 4.348 4.120 0.002 0.000 0.286 108 V C 0.274 176.290 176.094 -0.130 0.000 1.015 108 V CA -1.021 61.284 62.300 0.009 0.000 0.834 108 V CB 1.766 33.594 31.823 0.008 0.000 1.009 108 V HN -0.006 nan 8.190 nan 0.000 0.428 109 K N 3.199 123.549 120.400 -0.083 0.000 2.185 109 K HA 0.490 4.811 4.320 0.002 0.000 0.271 109 K C -0.589 175.948 176.600 -0.105 0.000 1.013 109 K CA -0.238 55.980 56.287 -0.115 0.000 0.943 109 K CB 0.388 32.883 32.500 -0.007 0.000 0.998 109 K HN 0.532 nan 8.250 nan 0.000 0.468 110 Y N 0.575 120.915 120.300 0.066 0.000 2.632 110 Y HA 0.124 4.675 4.550 0.002 0.000 0.329 110 Y C 1.467 177.389 175.900 0.037 0.000 1.174 110 Y CA 0.027 58.167 58.100 0.067 0.000 1.469 110 Y CB 0.202 38.711 38.460 0.083 0.000 1.242 110 Y HN 0.626 nan 8.280 nan 0.000 0.540 111 G N 2.494 111.387 108.800 0.155 0.000 2.483 111 G HA2 0.267 4.228 3.960 0.002 0.000 0.248 111 G HA3 0.267 4.228 3.960 0.002 0.000 0.248 111 G C 0.275 175.212 174.900 0.062 0.000 1.248 111 G CA -0.597 44.552 45.100 0.082 0.000 0.838 111 G HN 0.644 nan 8.290 nan 0.000 0.566 112 K N -0.326 120.099 120.400 0.042 0.000 2.412 112 K HA 0.220 4.541 4.320 0.002 0.000 0.202 112 K C 0.719 177.324 176.600 0.009 0.000 1.102 112 K CA 0.280 56.578 56.287 0.019 0.000 1.027 112 K CB 0.798 33.314 32.500 0.028 0.000 0.931 112 K HN 0.430 nan 8.250 nan 0.000 0.557 113 R N 0.890 121.413 120.500 0.038 0.000 2.531 113 R HA 0.405 4.746 4.340 0.002 0.000 0.293 113 R C -1.180 175.185 176.300 0.108 0.000 1.124 113 R CA -0.453 55.706 56.100 0.099 0.000 0.945 113 R CB 1.359 31.753 30.300 0.157 0.000 1.195 113 R HN 0.054 nan 8.270 nan 0.000 0.433 114 I N -1.602 119.026 120.570 0.097 0.000 2.569 114 I HA 0.497 4.668 4.170 0.002 0.000 0.296 114 I C -0.762 175.478 176.117 0.206 0.000 1.028 114 I CA -0.926 60.446 61.300 0.120 0.000 1.082 114 I CB 2.144 40.164 38.000 0.033 0.000 1.264 114 I HN 0.530 nan 8.210 nan 0.000 0.429 115 H N 5.307 124.460 119.070 0.138 0.000 2.595 115 H HA 0.696 5.253 4.556 0.002 0.000 0.313 115 H C -1.013 174.415 175.328 0.166 0.000 1.023 115 H CA -0.643 55.493 56.048 0.147 0.000 1.218 115 H CB 1.360 31.169 29.762 0.080 0.000 1.403 115 H HN 0.670 nan 8.280 nan 0.000 0.477 116 V N 3.773 123.834 119.914 0.245 0.000 2.628 116 V HA 0.599 4.720 4.120 0.002 0.000 0.306 116 V C -0.806 175.470 176.094 0.304 0.000 1.045 116 V CA -0.926 61.562 62.300 0.313 0.000 0.905 116 V CB 1.866 33.910 31.823 0.368 0.000 0.997 116 V HN 0.597 nan 8.190 nan 0.000 0.436 117 L N 5.349 126.747 121.223 0.293 0.000 2.408 117 L HA 0.636 4.977 4.340 0.002 0.000 0.268 117 L C -2.458 174.433 176.870 0.034 0.000 0.986 117 L CA -1.830 53.126 54.840 0.194 0.000 0.820 117 L CB 3.290 45.438 42.059 0.149 0.000 1.303 117 L HN 0.503 nan 8.230 nan 0.000 0.411 118 P HA 0.229 nan 4.420 nan 0.000 0.274 118 P C -0.787 176.299 177.300 -0.357 0.000 1.246 118 P CA -0.227 62.514 63.100 -0.598 0.000 0.795 118 P CB 1.105 32.389 31.700 -0.693 0.000 1.006 119 I N 1.940 122.270 120.570 -0.401 0.000 2.315 119 I HA 0.061 4.232 4.170 0.002 0.000 0.291 119 I C 1.781 177.764 176.117 -0.223 0.000 1.006 119 I CA -0.242 60.907 61.300 -0.251 0.000 1.265 119 I CB 0.832 38.701 38.000 -0.217 0.000 1.387 119 I HN 0.394 nan 8.210 nan 0.000 0.475 120 D N 4.726 125.032 120.400 -0.155 0.000 2.157 120 D HA -0.331 4.310 4.640 0.002 0.000 0.191 120 D C 1.269 177.496 176.300 -0.120 0.000 1.004 120 D CA 2.119 56.044 54.000 -0.124 0.000 0.854 120 D CB -0.390 40.358 40.800 -0.086 0.000 0.936 120 D HN 0.697 nan 8.370 nan 0.000 0.446 121 D N 0.137 120.468 120.400 -0.115 0.000 2.312 121 D HA -0.113 4.528 4.640 0.002 0.000 0.211 121 D C 1.510 177.740 176.300 -0.116 0.000 0.964 121 D CA 1.584 55.525 54.000 -0.099 0.000 0.877 121 D CB -0.986 39.766 40.800 -0.080 0.000 0.924 121 D HN 0.439 nan 8.370 nan 0.000 0.515 122 T N -2.601 111.855 114.554 -0.164 0.000 3.223 122 T HA 0.343 4.694 4.350 0.002 0.000 0.259 122 T C 0.849 175.406 174.700 -0.239 0.000 1.015 122 T CA -0.380 61.604 62.100 -0.194 0.000 0.908 122 T CB 0.282 69.007 68.868 -0.238 0.000 1.054 122 T HN 0.008 nan 8.240 nan 0.000 0.567 123 V N -0.004 119.793 119.914 -0.195 0.000 3.544 123 V HA 0.291 4.412 4.120 0.002 0.000 0.298 123 V C -0.298 175.731 176.094 -0.109 0.000 1.580 123 V CA -0.439 61.745 62.300 -0.194 0.000 1.122 123 V CB 0.507 32.172 31.823 -0.262 0.000 0.951 123 V HN 0.479 nan 8.190 nan 0.000 0.448 124 E N 1.386 121.535 120.200 -0.085 0.000 2.351 124 E HA 0.481 4.832 4.350 0.002 0.000 0.266 124 E C 0.511 177.092 176.600 -0.032 0.000 1.031 124 E CA 0.958 57.326 56.400 -0.052 0.000 0.911 124 E CB 0.692 30.364 29.700 -0.047 0.000 0.986 124 E HN 0.629 nan 8.360 nan 0.000 0.446 125 G N 3.359 112.148 108.800 -0.019 0.000 3.019 125 G HA2 -0.180 3.781 3.960 0.002 0.000 0.686 125 G HA3 -0.180 3.781 3.960 0.002 0.000 0.686 125 G C -0.179 174.728 174.900 0.012 0.000 1.056 125 G CA -0.720 44.378 45.100 -0.002 0.000 0.774 125 G HN 0.781 nan 8.290 nan 0.000 0.583 126 I N 1.041 121.624 120.570 0.022 0.000 4.719 126 I HA -0.261 3.910 4.170 0.002 0.000 0.126 126 I C 1.600 177.754 176.117 0.061 0.000 1.154 126 I CA 2.059 63.383 61.300 0.040 0.000 2.669 126 I CB -0.495 37.532 38.000 0.043 0.000 1.842 126 I HN 1.029 nan 8.210 nan 0.000 0.327 127 T N 5.057 119.644 114.554 0.056 0.000 2.737 127 T HA 0.110 4.461 4.350 0.002 0.000 0.265 127 T C 1.757 176.527 174.700 0.117 0.000 1.038 127 T CA 1.390 63.536 62.100 0.077 0.000 1.144 127 T CB -0.543 68.361 68.868 0.059 0.000 0.866 127 T HN 1.328 nan 8.240 nan 0.000 0.434 128 G N 2.332 111.187 108.800 0.091 0.000 3.434 128 G HA2 -0.351 3.610 3.960 0.002 0.000 0.343 128 G HA3 -0.351 3.610 3.960 0.002 0.000 0.343 128 G C 0.233 175.194 174.900 0.102 0.000 1.240 128 G CA 0.705 45.858 45.100 0.088 0.000 0.996 128 G HN 0.713 nan 8.290 nan 0.000 0.650 129 N N 0.066 118.849 118.700 0.138 0.000 2.578 129 N HA 0.364 5.105 4.740 0.002 0.000 0.282 129 N C 1.082 176.743 175.510 0.251 0.000 1.119 129 N CA -0.130 53.023 53.050 0.172 0.000 0.948 129 N CB 1.465 40.043 38.487 0.152 0.000 1.546 129 N HN 0.284 nan 8.380 nan 0.000 0.525 130 L N 2.521 123.923 121.223 0.299 0.000 2.093 130 L HA -0.022 4.319 4.340 0.002 0.000 0.208 130 L C 2.119 179.250 176.870 0.435 0.000 1.085 130 L CA 1.243 56.339 54.840 0.426 0.000 0.755 130 L CB -0.354 41.920 42.059 0.359 0.000 0.904 130 L HN 0.529 nan 8.230 nan 0.000 0.435 131 F N 0.968 121.032 119.950 0.191 0.000 2.146 131 F HA -0.219 4.309 4.527 0.002 0.000 0.298 131 F C 2.508 178.374 175.800 0.110 0.000 1.096 131 F CA 1.621 59.696 58.000 0.125 0.000 1.275 131 F CB 0.155 39.197 39.000 0.072 0.000 1.008 131 F HN -0.008 nan 8.300 nan 0.000 0.480 132 E N 0.145 120.343 120.200 -0.002 0.000 2.028 132 E HA -0.114 4.237 4.350 0.002 0.000 0.190 132 E C 2.097 178.599 176.600 -0.163 0.000 0.984 132 E CA 1.728 58.042 56.400 -0.143 0.000 0.800 132 E CB -0.461 29.251 29.700 0.021 0.000 0.758 132 E HN 0.260 nan 8.360 nan 0.000 0.448 133 V N -0.143 119.710 119.914 -0.101 0.000 2.548 133 V HA -0.173 3.948 4.120 0.002 0.000 0.249 133 V C 1.457 177.271 176.094 -0.467 0.000 1.055 133 V CA 1.727 63.843 62.300 -0.308 0.000 1.065 133 V CB -0.460 31.125 31.823 -0.398 0.000 0.681 133 V HN 0.291 nan 8.190 nan 0.000 0.462 134 Y N -1.288 119.006 120.300 -0.011 0.000 2.569 134 Y HA 0.279 4.830 4.550 0.002 0.000 0.278 134 Y C 1.999 177.839 175.900 -0.100 0.000 1.130 134 Y CA 0.210 58.308 58.100 -0.003 0.000 1.280 134 Y CB -0.237 38.312 38.460 0.148 0.000 1.379 134 Y HN -0.033 nan 8.280 nan 0.000 0.508 135 L N 0.266 121.491 121.223 0.003 0.000 2.131 135 L HA -0.095 4.246 4.340 0.002 0.000 0.206 135 L C 2.392 179.258 176.870 -0.007 0.000 1.087 135 L CA 1.253 56.093 54.840 0.001 0.000 0.767 135 L CB -0.308 41.828 42.059 0.129 0.000 0.917 135 L HN 0.126 nan 8.230 nan 0.000 0.441 136 K N 0.365 120.527 120.400 -0.397 0.000 2.002 136 K HA -0.144 4.177 4.320 0.002 0.000 0.209 136 K C -0.544 175.972 176.600 -0.141 0.000 1.048 136 K CA 1.515 57.560 56.287 -0.402 0.000 0.930 136 K CB -0.780 31.299 32.500 -0.701 0.000 0.714 136 K HN 0.194 nan 8.250 nan 0.000 0.438 137 P HA -0.166 nan 4.420 nan 0.000 0.223 137 P C 1.032 178.306 177.300 -0.043 0.000 1.151 137 P CA 1.093 64.148 63.100 -0.075 0.000 0.787 137 P CB -0.098 31.555 31.700 -0.078 0.000 0.788 138 Y N -0.173 120.013 120.300 -0.190 0.000 2.263 138 Y HA -0.076 4.475 4.550 0.002 0.000 0.292 138 Y C 1.770 177.430 175.900 -0.399 0.000 1.130 138 Y CA 1.600 59.504 58.100 -0.327 0.000 1.179 138 Y CB -0.543 37.641 38.460 -0.460 0.000 0.998 138 Y HN -0.253 nan 8.280 nan 0.000 0.532 139 F N -0.947 118.939 119.950 -0.106 0.000 2.717 139 F HA 0.173 4.701 4.527 0.002 0.000 0.295 139 F C 0.423 176.116 175.800 -0.177 0.000 1.117 139 F CA -0.412 57.480 58.000 -0.180 0.000 1.361 139 F CB -0.330 38.631 39.000 -0.065 0.000 1.112 139 F HN -0.170 nan 8.300 nan 0.000 0.594 140 L N 2.287 123.520 121.223 0.016 0.000 2.745 140 L HA -0.049 4.292 4.340 0.002 0.000 0.273 140 L C 0.945 177.773 176.870 -0.071 0.000 1.156 140 L CA 0.258 55.074 54.840 -0.039 0.000 0.982 140 L CB -0.476 41.552 42.059 -0.050 0.000 1.295 140 L HN 0.285 nan 8.230 nan 0.000 0.483 141 E N 1.861 121.988 120.200 -0.122 0.000 3.547 141 E HA -0.345 4.006 4.350 0.002 0.000 0.300 141 E C 1.161 177.726 176.600 -0.058 0.000 0.857 141 E CA 1.089 57.409 56.400 -0.133 0.000 1.039 141 E CB -1.643 28.042 29.700 -0.024 0.000 1.524 141 E HN 0.840 nan 8.360 nan 0.000 0.457 142 A N -0.384 122.390 122.820 -0.078 0.000 2.119 142 A HA 0.015 4.336 4.320 0.002 0.000 0.216 142 A C 0.583 178.231 177.584 0.107 0.000 1.152 142 A CA 0.884 52.911 52.037 -0.017 0.000 0.708 142 A CB -0.410 18.513 19.000 -0.128 0.000 0.805 142 A HN 0.345 nan 8.150 nan 0.000 0.460 143 Y N -0.424 119.903 120.300 0.046 0.000 3.037 143 Y HA -0.229 4.322 4.550 0.002 0.000 0.204 143 Y C 0.606 176.542 175.900 0.060 0.000 1.275 143 Y CA 0.531 58.680 58.100 0.082 0.000 1.066 143 Y CB -1.782 36.738 38.460 0.101 0.000 1.305 143 Y HN 0.380 nan 8.280 nan 0.000 0.499 144 R N 1.967 122.554 120.500 0.146 0.000 2.347 144 R HA 0.197 4.538 4.340 0.002 0.000 0.304 144 R C -2.236 174.130 176.300 0.111 0.000 1.072 144 R CA -1.484 54.678 56.100 0.103 0.000 0.980 144 R CB 0.444 30.811 30.300 0.112 0.000 0.986 144 R HN 0.042 nan 8.270 nan 0.000 0.448 145 P HA 0.187 nan 4.420 nan 0.000 0.286 145 P C -0.742 176.600 177.300 0.069 0.000 1.269 145 P CA -0.174 62.960 63.100 0.057 0.000 0.787 145 P CB 0.674 32.380 31.700 0.009 0.000 0.920 146 I N -0.484 120.147 120.570 0.102 0.000 2.802 146 I HA 0.642 4.813 4.170 0.002 0.000 0.298 146 I C -0.499 175.722 176.117 0.172 0.000 1.176 146 I CA -1.378 60.000 61.300 0.130 0.000 1.025 146 I CB 2.979 41.074 38.000 0.157 0.000 1.243 146 I HN 0.087 nan 8.210 nan 0.000 0.424 147 R N 2.714 123.324 120.500 0.183 0.000 2.598 147 R HA 0.422 4.763 4.340 0.002 0.000 0.279 147 R C -0.427 175.996 176.300 0.205 0.000 0.984 147 R CA -1.045 55.191 56.100 0.226 0.000 0.999 147 R CB 1.722 32.140 30.300 0.197 0.000 1.114 147 R HN 0.735 nan 8.270 nan 0.000 0.493 148 K N 0.532 121.042 120.400 0.182 0.000 2.484 148 K HA -0.029 4.292 4.320 0.002 0.000 0.280 148 K C 0.559 177.240 176.600 0.135 0.000 1.013 148 K CA 1.596 57.969 56.287 0.143 0.000 1.029 148 K CB 0.236 32.796 32.500 0.099 0.000 0.902 148 K HN 0.821 nan 8.250 nan 0.000 0.481 149 G N 3.081 111.960 108.800 0.132 0.000 2.217 149 G HA2 -0.221 3.740 3.960 0.002 0.000 0.246 149 G HA3 -0.221 3.740 3.960 0.002 0.000 0.246 149 G C -0.425 174.552 174.900 0.127 0.000 0.990 149 G CA 0.100 45.265 45.100 0.107 0.000 0.627 149 G HN 0.724 nan 8.290 nan 0.000 0.522 150 D N 0.695 121.205 120.400 0.183 0.000 2.487 150 D HA 0.384 5.025 4.640 0.002 0.000 0.243 150 D C 0.612 177.060 176.300 0.247 0.000 1.154 150 D CA 0.415 54.553 54.000 0.230 0.000 0.876 150 D CB 0.585 41.571 40.800 0.310 0.000 1.161 150 D HN 0.313 nan 8.370 nan 0.000 0.478 151 I N 4.363 125.034 120.570 0.169 0.000 2.307 151 I HA 0.251 4.422 4.170 0.002 0.000 0.289 151 I C -0.145 176.056 176.117 0.140 0.000 1.021 151 I CA -0.770 60.574 61.300 0.074 0.000 1.224 151 I CB 0.071 38.077 38.000 0.009 0.000 1.376 151 I HN 0.135 nan 8.210 nan 0.000 0.470 152 F N 5.789 125.786 119.950 0.078 0.000 2.538 152 F HA 0.855 5.383 4.527 0.002 0.000 0.325 152 F C -1.162 174.639 175.800 0.001 0.000 1.066 152 F CA -1.516 56.506 58.000 0.035 0.000 0.946 152 F CB 1.051 40.070 39.000 0.031 0.000 1.199 152 F HN 0.214 nan 8.300 nan 0.000 0.473 153 L N 3.063 124.361 121.223 0.125 0.000 2.325 153 L HA 0.807 5.148 4.340 0.002 0.000 0.278 153 L C -1.162 175.735 176.870 0.045 0.000 1.023 153 L CA -0.678 54.185 54.840 0.039 0.000 0.811 153 L CB 1.782 43.867 42.059 0.042 0.000 1.249 153 L HN 0.650 nan 8.230 nan 0.000 0.431 154 V N 4.765 124.717 119.914 0.064 0.000 2.638 154 V HA 0.594 4.715 4.120 0.002 0.000 0.306 154 V C -0.449 175.784 176.094 0.231 0.000 1.052 154 V CA -0.847 61.508 62.300 0.093 0.000 0.885 154 V CB 1.879 33.731 31.823 0.048 0.000 0.999 154 V HN 0.676 nan 8.190 nan 0.000 0.424 155 R N 2.685 123.308 120.500 0.205 0.000 2.312 155 R HA 0.729 5.070 4.340 0.002 0.000 0.311 155 R C 0.142 176.541 176.300 0.165 0.000 1.004 155 R CA -0.521 55.694 56.100 0.190 0.000 0.902 155 R CB 1.792 32.157 30.300 0.109 0.000 1.073 155 R HN 0.923 nan 8.270 nan 0.000 0.457 156 G N 0.974 109.867 108.800 0.155 0.000 2.618 156 G HA2 0.439 4.400 3.960 0.002 0.000 0.289 156 G HA3 0.439 4.400 3.960 0.002 0.000 0.289 156 G C 0.489 175.324 174.900 -0.108 0.000 1.493 156 G CA 0.043 45.033 45.100 -0.184 0.000 1.133 156 G HN 0.803 nan 8.290 nan 0.000 0.578 157 G N 3.260 112.019 108.800 -0.067 0.000 2.677 157 G HA2 -0.409 3.552 3.960 0.002 0.000 0.321 157 G HA3 -0.409 3.552 3.960 0.002 0.000 0.321 157 G C 1.874 176.784 174.900 0.017 0.000 1.181 157 G CA 2.153 47.234 45.100 -0.032 0.000 0.965 157 G HN 1.635 nan 8.290 nan 0.000 0.548 158 M N 0.692 120.313 119.600 0.034 0.000 2.089 158 M HA 0.062 4.543 4.480 0.002 0.000 0.257 158 M C 1.359 177.697 176.300 0.063 0.000 1.071 158 M CA 2.766 58.095 55.300 0.049 0.000 1.096 158 M CB -0.527 32.106 32.600 0.055 0.000 1.330 158 M HN 0.960 nan 8.290 nan 0.000 0.403 159 R N -0.131 120.435 120.500 0.109 0.000 2.741 159 R HA 0.796 5.137 4.340 0.002 0.000 0.274 159 R C -1.945 174.454 176.300 0.166 0.000 1.029 159 R CA -0.597 55.562 56.100 0.099 0.000 0.880 159 R CB 0.998 31.330 30.300 0.053 0.000 1.264 159 R HN 0.087 nan 8.270 nan 0.000 0.465 160 A N 1.036 123.910 122.820 0.091 0.000 2.312 160 A HA 0.654 4.975 4.320 0.002 0.000 0.326 160 A C -0.614 176.939 177.584 -0.051 0.000 1.172 160 A CA -0.735 51.353 52.037 0.084 0.000 0.821 160 A CB 1.493 20.528 19.000 0.058 0.000 1.166 160 A HN 0.365 nan 8.150 nan 0.000 0.493 161 V N 2.237 122.069 119.914 -0.137 0.000 2.555 161 V HA 0.330 4.451 4.120 0.002 0.000 0.302 161 V C 0.032 175.908 176.094 -0.363 0.000 1.038 161 V CA -0.603 61.458 62.300 -0.398 0.000 0.887 161 V CB 1.576 32.911 31.823 -0.813 0.000 0.991 161 V HN 1.010 nan 8.190 nan 0.000 0.434 162 E N 2.787 122.717 120.200 -0.449 0.000 2.283 162 E HA 0.564 4.915 4.350 0.002 0.000 0.278 162 E C -1.545 174.641 176.600 -0.690 0.000 1.027 162 E CA -0.180 55.979 56.400 -0.401 0.000 0.843 162 E CB 1.280 30.820 29.700 -0.267 0.000 1.062 162 E HN 0.516 nan 8.360 nan 0.000 0.401 163 F N 1.717 121.298 119.950 -0.614 0.000 2.551 163 F HA 0.359 4.887 4.527 0.002 0.000 0.316 163 F C 0.193 175.646 175.800 -0.580 0.000 1.089 163 F CA -0.905 56.700 58.000 -0.659 0.000 0.915 163 F CB 1.698 40.095 39.000 -1.004 0.000 1.186 163 F HN 0.138 nan 8.300 nan 0.000 0.456 164 K N 2.055 122.408 120.400 -0.078 0.000 2.159 164 K HA 0.627 4.948 4.320 0.002 0.000 0.266 164 K C -1.281 175.422 176.600 0.171 0.000 0.975 164 K CA -0.601 55.702 56.287 0.027 0.000 0.865 164 K CB 1.580 34.095 32.500 0.024 0.000 1.087 164 K HN 0.496 nan 8.250 nan 0.000 0.446 165 V N 5.630 125.699 119.914 0.257 0.000 2.372 165 V HA 0.016 4.137 4.120 0.002 0.000 0.261 165 V C 1.116 177.328 176.094 0.196 0.000 1.055 165 V CA -0.262 62.219 62.300 0.301 0.000 0.930 165 V CB 0.819 32.850 31.823 0.346 0.000 1.031 165 V HN 0.698 nan 8.190 nan 0.000 0.479 166 V N 2.642 122.671 119.914 0.191 0.000 2.446 166 V HA 0.122 4.243 4.120 0.002 0.000 0.244 166 V C 0.835 176.970 176.094 0.068 0.000 1.039 166 V CA 1.180 63.543 62.300 0.106 0.000 1.045 166 V CB -0.071 31.794 31.823 0.070 0.000 0.681 166 V HN 0.912 nan 8.190 nan 0.000 0.459 167 E N 0.863 121.130 120.200 0.112 0.000 2.335 167 E HA 0.335 4.686 4.350 0.002 0.000 0.280 167 E C -1.296 175.372 176.600 0.114 0.000 0.918 167 E CA -0.161 56.285 56.400 0.078 0.000 0.765 167 E CB 2.602 32.309 29.700 0.012 0.000 1.218 167 E HN 0.356 nan 8.360 nan 0.000 0.425 168 T N 0.576 115.178 114.554 0.080 0.000 2.940 168 T HA 0.341 4.692 4.350 0.002 0.000 0.288 168 T C 0.542 175.271 174.700 0.047 0.000 1.045 168 T CA -0.545 61.599 62.100 0.073 0.000 1.018 168 T CB 1.730 70.640 68.868 0.071 0.000 1.151 168 T HN 0.361 nan 8.240 nan 0.000 0.529 169 D N 0.701 121.127 120.400 0.044 0.000 2.154 169 D HA 0.190 4.831 4.640 0.002 0.000 0.211 169 D C -1.580 174.727 176.300 0.012 0.000 0.977 169 D CA 0.366 54.387 54.000 0.034 0.000 0.869 169 D CB -1.230 39.596 40.800 0.044 0.000 1.022 169 D HN 0.457 nan 8.370 nan 0.000 0.461 170 P HA 0.167 nan 4.420 nan 0.000 0.272 170 P C 0.552 177.804 177.300 -0.079 0.000 1.223 170 P CA -0.067 63.010 63.100 -0.037 0.000 0.784 170 P CB 1.215 32.893 31.700 -0.037 0.000 0.923 171 S N 2.724 118.350 115.700 -0.122 0.000 2.404 171 S HA -0.159 4.312 4.470 0.002 0.000 0.230 171 S C -0.695 173.824 174.600 -0.135 0.000 1.046 171 S CA 2.118 60.243 58.200 -0.123 0.000 1.135 171 S CB -1.673 61.452 63.200 -0.125 0.000 1.056 171 S HN 0.631 nan 8.310 nan 0.000 0.426 172 P HA 0.246 nan 4.420 nan 0.000 0.242 172 P C -0.534 176.743 177.300 -0.039 0.000 1.176 172 P CA 0.386 63.385 63.100 -0.168 0.000 0.859 172 P CB 0.253 31.836 31.700 -0.195 0.000 1.010 173 Y N -0.810 119.507 120.300 0.029 0.000 2.571 173 Y HA 0.676 5.227 4.550 0.002 0.000 0.341 173 Y C -0.613 175.296 175.900 0.016 0.000 1.076 173 Y CA -2.139 55.979 58.100 0.029 0.000 1.029 173 Y CB 0.530 39.007 38.460 0.027 0.000 1.308 173 Y HN 0.066 nan 8.280 nan 0.000 0.461 174 C N 0.700 120.133 119.300 0.222 0.000 3.239 174 C HA 0.797 5.258 4.460 0.002 0.000 0.317 174 C C -0.851 174.198 174.990 0.099 0.000 1.310 174 C CA -1.209 57.884 59.018 0.125 0.000 1.371 174 C CB 0.861 28.648 27.740 0.077 0.000 1.714 174 C HN 0.989 nan 8.230 nan 0.000 0.473 175 I N 2.236 122.845 120.570 0.065 0.000 2.416 175 I HA 0.262 4.433 4.170 0.002 0.000 0.288 175 I C 0.175 176.376 176.117 0.138 0.000 1.051 175 I CA -0.150 61.214 61.300 0.106 0.000 1.375 175 I CB 1.497 39.550 38.000 0.087 0.000 1.407 175 I HN 0.572 nan 8.210 nan 0.000 0.516 176 V N 7.808 127.761 119.914 0.065 0.000 2.287 176 V HA 0.199 4.320 4.120 0.002 0.000 0.246 176 V C 0.949 177.000 176.094 -0.072 0.000 1.165 176 V CA -0.349 61.904 62.300 -0.078 0.000 1.088 176 V CB -0.359 31.243 31.823 -0.369 0.000 1.242 176 V HN 0.836 nan 8.190 nan 0.000 0.497 177 A N 7.811 130.627 122.820 -0.007 0.000 2.327 177 A HA 0.521 4.842 4.320 0.002 0.000 0.255 177 A C -0.532 176.889 177.584 -0.272 0.000 1.099 177 A CA -1.161 50.745 52.037 -0.217 0.000 0.801 177 A CB -0.072 18.913 19.000 -0.024 0.000 1.062 177 A HN 0.576 nan 8.150 nan 0.000 0.496 178 P HA -0.135 nan 4.420 nan 0.000 0.226 178 P C 0.095 177.325 177.300 -0.116 0.000 1.146 178 P CA 1.497 64.483 63.100 -0.189 0.000 0.773 178 P CB -0.078 31.518 31.700 -0.173 0.000 0.772 179 D N -0.751 119.580 120.400 -0.115 0.000 2.178 179 D HA -0.070 4.571 4.640 0.002 0.000 0.202 179 D C 0.355 176.613 176.300 -0.069 0.000 0.974 179 D CA 0.958 54.912 54.000 -0.077 0.000 0.841 179 D CB -0.759 40.002 40.800 -0.065 0.000 0.953 179 D HN 0.156 nan 8.370 nan 0.000 0.478 180 T N 1.239 115.744 114.554 -0.082 0.000 2.817 180 T HA 0.176 4.527 4.350 0.002 0.000 0.295 180 T C 0.256 174.877 174.700 -0.131 0.000 0.958 180 T CA -0.373 61.670 62.100 -0.096 0.000 1.157 180 T CB 1.163 69.952 68.868 -0.132 0.000 0.898 180 T HN -0.204 nan 8.240 nan 0.000 0.536 181 V N 5.608 125.430 119.914 -0.154 0.000 2.470 181 V HA 0.172 4.293 4.120 0.002 0.000 0.276 181 V C 0.536 176.433 176.094 -0.327 0.000 1.040 181 V CA -0.286 61.842 62.300 -0.288 0.000 1.008 181 V CB 0.083 31.688 31.823 -0.365 0.000 0.990 181 V HN 0.756 nan 8.190 nan 0.000 0.477 182 I N 5.783 126.142 120.570 -0.352 0.000 2.313 182 I HA 0.260 4.431 4.170 0.002 0.000 0.286 182 I C 0.419 176.337 176.117 -0.331 0.000 1.091 182 I CA -0.226 60.940 61.300 -0.223 0.000 1.216 182 I CB -0.140 37.884 38.000 0.040 0.000 1.434 182 I HN 0.564 nan 8.210 nan 0.000 0.487 183 H N 4.871 123.832 119.070 -0.181 0.000 2.803 183 H HA 0.114 4.671 4.556 0.002 0.000 0.330 183 H C 0.618 175.786 175.328 -0.267 0.000 1.057 183 H CA -0.056 55.841 56.048 -0.252 0.000 1.458 183 H CB 1.374 30.974 29.762 -0.271 0.000 1.470 183 H HN 0.831 nan 8.280 nan 0.000 0.560 184 C N 0.594 119.839 119.300 -0.092 0.000 3.626 184 C HA 0.209 4.670 4.460 0.002 0.000 0.276 184 C C 0.081 175.068 174.990 -0.006 0.000 1.694 184 C CA -0.838 58.171 59.018 -0.016 0.000 1.785 184 C CB -1.009 26.830 27.740 0.165 0.000 3.152 184 C HN 0.695 nan 8.230 nan 0.000 0.571 185 E N 2.057 122.221 120.200 -0.059 0.000 2.398 185 E HA 0.587 4.938 4.350 0.002 0.000 0.263 185 E C 0.672 177.299 176.600 0.046 0.000 1.046 185 E CA 0.871 57.272 56.400 0.001 0.000 0.908 185 E CB 0.020 29.727 29.700 0.011 0.000 0.963 185 E HN 1.231 nan 8.360 nan 0.000 0.431 186 G N 0.833 109.679 108.800 0.077 0.000 2.331 186 G HA2 -0.010 3.951 3.960 0.002 0.000 0.402 186 G HA3 -0.010 3.951 3.960 0.002 0.000 0.402 186 G C -1.269 173.674 174.900 0.070 0.000 1.275 186 G CA -1.039 44.124 45.100 0.106 0.000 1.003 186 G HN 0.479 nan 8.290 nan 0.000 0.500 187 E N 1.024 121.259 120.200 0.058 0.000 2.360 187 E HA 0.327 4.678 4.350 0.002 0.000 0.269 187 E C -2.035 174.574 176.600 0.014 0.000 1.022 187 E CA -1.041 55.374 56.400 0.026 0.000 0.887 187 E CB 0.862 30.570 29.700 0.013 0.000 0.990 187 E HN 0.174 nan 8.360 nan 0.000 0.426 188 P HA 0.038 nan 4.420 nan 0.000 0.267 188 P C -0.128 177.142 177.300 -0.049 0.000 1.205 188 P CA -0.103 62.967 63.100 -0.050 0.000 0.765 188 P CB 0.352 32.009 31.700 -0.072 0.000 0.828 189 I N 3.436 123.970 120.570 -0.059 0.000 2.598 189 I HA -0.016 4.155 4.170 0.002 0.000 0.284 189 I C 1.154 177.231 176.117 -0.067 0.000 1.140 189 I CA 0.238 61.506 61.300 -0.053 0.000 1.420 189 I CB -0.410 37.559 38.000 -0.053 0.000 1.387 189 I HN 0.300 nan 8.210 nan 0.000 0.553 190 K N 5.687 126.056 120.400 -0.051 0.000 2.416 190 K HA -0.023 4.298 4.320 0.002 0.000 0.283 190 K C 1.140 177.706 176.600 -0.057 0.000 1.037 190 K CA -0.176 56.079 56.287 -0.052 0.000 0.995 190 K CB 0.951 33.427 32.500 -0.041 0.000 0.938 190 K HN 0.337 nan 8.250 nan 0.000 0.475 191 R N 3.145 123.608 120.500 -0.063 0.000 2.105 191 R HA -0.187 4.154 4.340 0.002 0.000 0.239 191 R C 1.118 177.387 176.300 -0.051 0.000 1.135 191 R CA 1.866 57.928 56.100 -0.063 0.000 0.967 191 R CB 0.012 30.273 30.300 -0.065 0.000 0.861 191 R HN 0.681 nan 8.270 nan 0.000 0.442 192 E N -0.110 120.063 120.200 -0.045 0.000 2.160 192 E HA -0.190 4.161 4.350 0.002 0.000 0.195 192 E C 1.317 177.893 176.600 -0.039 0.000 0.991 192 E CA 1.357 57.734 56.400 -0.039 0.000 0.810 192 E CB -0.100 29.579 29.700 -0.035 0.000 0.742 192 E HN 0.467 nan 8.360 nan 0.000 0.466 193 D N 0.742 121.118 120.400 -0.039 0.000 2.117 193 D HA -0.139 4.502 4.640 0.002 0.000 0.197 193 D C 1.741 178.017 176.300 -0.039 0.000 0.987 193 D CA 0.920 54.897 54.000 -0.038 0.000 0.829 193 D CB -0.094 40.685 40.800 -0.035 0.000 0.961 193 D HN 0.120 nan 8.370 nan 0.000 0.460 194 E N 0.610 120.785 120.200 -0.041 0.000 2.371 194 E HA -0.057 4.294 4.350 0.002 0.000 0.194 194 E C 1.878 178.455 176.600 -0.040 0.000 1.012 194 E CA 0.303 56.679 56.400 -0.039 0.000 0.860 194 E CB 0.125 29.799 29.700 -0.043 0.000 0.811 194 E HN 0.400 nan 8.360 nan 0.000 0.502 195 E N 0.698 120.874 120.200 -0.041 0.000 2.072 195 E HA -0.158 4.193 4.350 0.002 0.000 0.190 195 E C 1.868 178.442 176.600 -0.042 0.000 0.982 195 E CA 0.647 57.023 56.400 -0.040 0.000 0.803 195 E CB 0.022 29.700 29.700 -0.038 0.000 0.755 195 E HN 0.215 nan 8.360 nan 0.000 0.453 196 E N 0.612 120.786 120.200 -0.043 0.000 2.204 196 E HA -0.080 4.271 4.350 0.002 0.000 0.194 196 E C 2.017 178.585 176.600 -0.053 0.000 0.989 196 E CA 0.785 57.157 56.400 -0.047 0.000 0.824 196 E CB 0.024 29.697 29.700 -0.045 0.000 0.756 196 E HN -0.034 nan 8.360 nan 0.000 0.477 197 S N -1.014 114.657 115.700 -0.048 0.000 2.404 197 S HA 0.075 4.546 4.470 0.002 0.000 0.223 197 S C 1.703 176.274 174.600 -0.049 0.000 1.040 197 S CA 0.244 58.415 58.200 -0.049 0.000 0.957 197 S CB -0.106 63.072 63.200 -0.038 0.000 0.826 197 S HN 0.250 nan 8.310 nan 0.000 0.491 198 L N 1.418 122.616 121.223 -0.043 0.000 2.017 198 L HA -0.048 4.293 4.340 0.002 0.000 0.208 198 L C 0.793 177.632 176.870 -0.051 0.000 1.073 198 L CA 1.214 56.029 54.840 -0.041 0.000 0.745 198 L CB -0.335 41.703 42.059 -0.034 0.000 0.894 198 L HN 0.239 nan 8.230 nan 0.000 0.432 199 N N -0.131 118.536 118.700 -0.055 0.000 2.389 199 N HA 0.062 4.803 4.740 0.002 0.000 0.237 199 N C -0.533 174.932 175.510 -0.076 0.000 1.148 199 N CA -0.008 53.004 53.050 -0.064 0.000 0.854 199 N CB 0.124 38.576 38.487 -0.059 0.000 1.115 199 N HN 0.249 nan 8.380 nan 0.000 0.492 200 E N 0.077 120.227 120.200 -0.083 0.000 2.373 200 E HA 0.099 4.450 4.350 0.002 0.000 0.267 200 E C -0.202 176.326 176.600 -0.121 0.000 1.032 200 E CA -0.243 56.094 56.400 -0.106 0.000 0.889 200 E CB 1.269 30.902 29.700 -0.112 0.000 0.984 200 E HN -0.030 nan 8.360 nan 0.000 0.425 201 V N 2.740 122.569 119.914 -0.141 0.000 2.637 201 V HA 0.304 4.425 4.120 0.002 0.000 0.296 201 V C 0.807 176.783 176.094 -0.197 0.000 1.046 201 V CA 0.239 62.450 62.300 -0.148 0.000 1.066 201 V CB 1.091 32.829 31.823 -0.141 0.000 0.968 201 V HN 0.795 nan 8.190 nan 0.000 0.483 202 G N 2.101 110.795 108.800 -0.177 0.000 3.140 202 G HA2 0.436 4.397 3.960 0.002 0.000 0.271 202 G HA3 0.436 4.397 3.960 0.002 0.000 0.271 202 G C -0.053 174.750 174.900 -0.162 0.000 1.370 202 G CA -0.485 44.463 45.100 -0.253 0.000 1.014 202 G HN 0.589 nan 8.290 nan 0.000 0.541 203 Y N -0.507 119.769 120.300 -0.040 0.000 2.352 203 Y HA -0.073 4.477 4.550 0.002 0.000 0.292 203 Y C 2.347 178.235 175.900 -0.020 0.000 1.136 203 Y CA 0.736 58.821 58.100 -0.025 0.000 1.227 203 Y CB 0.356 38.809 38.460 -0.012 0.000 0.991 203 Y HN 0.273 nan 8.280 nan 0.000 0.545 204 D N -0.059 120.409 120.400 0.113 0.000 2.264 204 D HA -0.143 4.498 4.640 0.002 0.000 0.208 204 D C 1.167 177.482 176.300 0.026 0.000 0.966 204 D CA 1.094 55.129 54.000 0.057 0.000 0.864 204 D CB -0.290 40.526 40.800 0.028 0.000 0.933 204 D HN 0.443 nan 8.370 nan 0.000 0.499 205 D N 0.005 120.409 120.400 0.007 0.000 2.349 205 D HA 0.008 4.649 4.640 0.002 0.000 0.224 205 D C 0.583 176.890 176.300 0.011 0.000 1.029 205 D CA 0.055 54.042 54.000 -0.022 0.000 0.879 205 D CB 0.763 41.526 40.800 -0.061 0.000 0.906 205 D HN 0.252 nan 8.370 nan 0.000 0.528 206 I N 0.065 120.665 120.570 0.049 0.000 2.382 206 I HA 0.476 4.647 4.170 0.002 0.000 0.286 206 I C -0.235 175.918 176.117 0.060 0.000 1.002 206 I CA -0.406 60.934 61.300 0.065 0.000 1.135 206 I CB 1.742 39.793 38.000 0.084 0.000 1.288 206 I HN -0.192 nan 8.210 nan 0.000 0.448 207 G N 3.918 112.752 108.800 0.056 0.000 2.453 207 G HA2 0.541 4.502 3.960 0.002 0.000 0.323 207 G HA3 0.541 4.502 3.960 0.002 0.000 0.323 207 G C 0.399 175.318 174.900 0.031 0.000 1.198 207 G CA -0.546 44.580 45.100 0.043 0.000 0.959 207 G HN 1.569 nan 8.290 nan 0.000 0.482 208 G N -1.402 107.410 108.800 0.019 0.000 2.160 208 G HA2 -0.257 3.704 3.960 0.002 0.000 0.251 208 G HA3 -0.257 3.704 3.960 0.002 0.000 0.251 208 G C 0.555 175.455 174.900 0.001 0.000 1.008 208 G CA 0.559 45.664 45.100 0.009 0.000 0.724 208 G HN 1.174 nan 8.290 nan 0.000 0.514 209 C N -0.281 119.020 119.300 0.002 0.000 3.226 209 C HA 0.354 4.815 4.460 0.002 0.000 0.258 209 C C 2.200 177.180 174.990 -0.017 0.000 1.688 209 C CA -0.216 58.798 59.018 -0.007 0.000 1.774 209 C CB -0.582 27.160 27.740 0.003 0.000 3.167 209 C HN 0.628 nan 8.230 nan 0.000 0.509 210 R N 2.424 122.914 120.500 -0.017 0.000 2.115 210 R HA -0.201 4.140 4.340 0.002 0.000 0.239 210 R C 2.280 178.560 176.300 -0.032 0.000 1.133 210 R CA 1.962 58.046 56.100 -0.027 0.000 0.935 210 R CB -0.122 30.168 30.300 -0.017 0.000 0.853 210 R HN 0.646 nan 8.270 nan 0.000 0.433 211 K N 0.287 120.675 120.400 -0.021 0.000 2.211 211 K HA -0.175 4.146 4.320 0.002 0.000 0.203 211 K C 1.778 178.368 176.600 -0.018 0.000 1.050 211 K CA 1.487 57.764 56.287 -0.017 0.000 0.945 211 K CB -0.070 32.425 32.500 -0.008 0.000 0.732 211 K HN 0.180 nan 8.250 nan 0.000 0.451 212 Q N 1.068 120.855 119.800 -0.021 0.000 2.187 212 Q HA 0.130 4.471 4.340 0.002 0.000 0.199 212 Q C 2.149 178.136 176.000 -0.021 0.000 0.957 212 Q CA 0.786 56.579 55.803 -0.017 0.000 0.857 212 Q CB -0.077 28.649 28.738 -0.020 0.000 0.929 212 Q HN 0.236 nan 8.270 nan 0.000 0.453 213 L N -0.081 121.111 121.223 -0.052 0.000 2.093 213 L HA -0.149 4.192 4.340 0.002 0.000 0.208 213 L C 2.312 179.104 176.870 -0.130 0.000 1.085 213 L CA 0.928 55.695 54.840 -0.122 0.000 0.755 213 L CB -0.572 41.375 42.059 -0.188 0.000 0.904 213 L HN 0.253 nan 8.230 nan 0.000 0.435 214 A N -0.377 122.394 122.820 -0.081 0.000 1.883 214 A HA -0.284 4.037 4.320 0.002 0.000 0.217 214 A C 2.210 179.785 177.584 -0.016 0.000 1.186 214 A CA 1.750 53.757 52.037 -0.050 0.000 0.624 214 A CB -0.539 18.445 19.000 -0.028 0.000 0.822 214 A HN 0.467 nan 8.150 nan 0.000 0.444 215 Q N -0.833 118.967 119.800 -0.001 0.000 2.124 215 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 215 Q C 2.051 178.074 176.000 0.038 0.000 0.977 215 Q CA 1.567 57.386 55.803 0.026 0.000 0.850 215 Q CB -0.307 28.449 28.738 0.030 0.000 0.901 215 Q HN 0.757 nan 8.270 nan 0.000 0.429 216 I N 0.593 121.180 120.570 0.028 0.000 2.252 216 I HA -0.269 3.902 4.170 0.002 0.000 0.245 216 I C 2.156 178.307 176.117 0.058 0.000 1.102 216 I CA 1.148 62.483 61.300 0.058 0.000 1.385 216 I CB -0.103 37.947 38.000 0.082 0.000 1.064 216 I HN 0.090 nan 8.210 nan 0.000 0.414 217 K N 0.420 120.826 120.400 0.010 0.000 2.097 217 K HA -0.174 4.147 4.320 0.002 0.000 0.205 217 K C 1.974 178.621 176.600 0.079 0.000 1.050 217 K CA 1.265 57.571 56.287 0.033 0.000 0.938 217 K CB -0.124 32.362 32.500 -0.024 0.000 0.718 217 K HN 0.390 nan 8.250 nan 0.000 0.442 218 E N 0.467 120.712 120.200 0.075 0.000 2.047 218 E HA -0.127 4.224 4.350 0.002 0.000 0.191 218 E C 1.927 178.608 176.600 0.135 0.000 0.987 218 E CA 1.295 57.765 56.400 0.118 0.000 0.799 218 E CB 0.034 29.791 29.700 0.096 0.000 0.752 218 E HN 0.244 nan 8.360 nan 0.000 0.449 219 M N -0.457 119.193 119.600 0.084 0.000 2.476 219 M HA -0.040 4.441 4.480 0.002 0.000 0.262 219 M C 1.597 177.902 176.300 0.008 0.000 1.111 219 M CA 0.540 55.864 55.300 0.041 0.000 1.127 219 M CB 0.834 33.457 32.600 0.039 0.000 1.376 219 M HN -0.013 nan 8.290 nan 0.000 0.465 220 V N -2.017 117.928 119.914 0.052 0.000 2.948 220 V HA 0.056 4.177 4.120 0.002 0.000 0.234 220 V C 1.800 177.943 176.094 0.080 0.000 1.205 220 V CA 0.640 62.976 62.300 0.059 0.000 1.234 220 V CB -0.192 31.698 31.823 0.110 0.000 1.020 220 V HN 0.149 nan 8.190 nan 0.000 0.491 221 E N 0.825 121.093 120.200 0.113 0.000 2.046 221 E HA -0.139 4.212 4.350 0.002 0.000 0.190 221 E C 1.976 178.660 176.600 0.140 0.000 0.982 221 E CA 1.262 57.739 56.400 0.128 0.000 0.800 221 E CB -0.331 29.454 29.700 0.143 0.000 0.756 221 E HN 0.352 nan 8.360 nan 0.000 0.449 222 L N 0.542 121.873 121.223 0.179 0.000 2.012 222 L HA -0.081 4.260 4.340 0.002 0.000 0.210 222 L C -1.090 175.973 176.870 0.322 0.000 1.073 222 L CA 1.823 56.834 54.840 0.284 0.000 0.748 222 L CB -0.939 41.314 42.059 0.323 0.000 0.891 222 L HN 0.190 nan 8.230 nan 0.000 0.431 223 P HA -0.079 nan 4.420 nan 0.000 0.225 223 P C 1.818 179.123 177.300 0.008 0.000 1.156 223 P CA 1.220 64.235 63.100 -0.143 0.000 0.787 223 P CB 0.108 31.486 31.700 -0.538 0.000 0.802 224 L N -1.072 120.178 121.223 0.046 0.000 2.102 224 L HA 0.054 4.395 4.340 0.002 0.000 0.202 224 L C 2.423 179.309 176.870 0.027 0.000 1.076 224 L CA 1.116 55.989 54.840 0.054 0.000 0.761 224 L CB -0.316 41.777 42.059 0.056 0.000 0.921 224 L HN -0.196 nan 8.230 nan 0.000 0.444 225 R N -1.309 119.195 120.500 0.007 0.000 2.300 225 R HA 0.081 4.422 4.340 0.002 0.000 0.199 225 R C 0.030 176.120 176.300 -0.349 0.000 0.920 225 R CA 0.350 56.360 56.100 -0.149 0.000 1.046 225 R CB 0.315 30.518 30.300 -0.163 0.000 0.984 225 R HN 0.346 nan 8.270 nan 0.000 0.493 226 H N -0.136 119.009 119.070 0.126 0.000 2.712 226 H HA 0.163 4.720 4.556 0.002 0.000 0.226 226 H C -1.944 173.521 175.328 0.228 0.000 1.422 226 H CA -1.613 54.521 56.048 0.145 0.000 1.270 226 H CB 1.231 31.073 29.762 0.134 0.000 1.891 226 H HN 0.029 nan 8.280 nan 0.000 0.518 227 P HA -0.072 nan 4.420 nan 0.000 0.225 227 P C 1.547 179.034 177.300 0.311 0.000 1.148 227 P CA 0.795 64.084 63.100 0.315 0.000 0.779 227 P CB 0.337 32.191 31.700 0.258 0.000 0.780 228 A N 0.603 123.563 122.820 0.232 0.000 1.917 228 A HA -0.192 4.129 4.320 0.002 0.000 0.219 228 A C 2.371 180.033 177.584 0.130 0.000 1.182 228 A CA 1.480 53.614 52.037 0.162 0.000 0.633 228 A CB -1.640 17.438 19.000 0.130 0.000 0.819 228 A HN 0.152 nan 8.150 nan 0.000 0.448 229 L N -2.096 119.197 121.223 0.117 0.000 1.989 229 L HA -0.232 4.109 4.340 0.002 0.000 0.211 229 L C 2.573 179.366 176.870 -0.128 0.000 1.071 229 L CA 1.848 56.644 54.840 -0.074 0.000 0.749 229 L CB -0.562 41.350 42.059 -0.246 0.000 0.890 229 L HN 0.458 nan 8.230 nan 0.000 0.431 230 F N -0.535 119.445 119.950 0.050 0.000 2.146 230 F HA -0.177 4.351 4.527 0.001 0.000 0.298 230 F C 2.637 178.459 175.800 0.037 0.000 1.096 230 F CA 1.095 59.120 58.000 0.041 0.000 1.275 230 F CB -0.422 38.604 39.000 0.044 0.000 1.008 230 F HN -0.106 nan 8.300 nan 0.000 0.480 231 K N 0.801 121.341 120.400 0.232 0.000 2.026 231 K HA -0.112 4.209 4.320 0.002 0.000 0.208 231 K C 2.239 178.888 176.600 0.083 0.000 1.048 231 K CA 1.361 57.730 56.287 0.137 0.000 0.929 231 K CB -0.714 31.862 32.500 0.126 0.000 0.713 231 K HN 0.243 nan 8.250 nan 0.000 0.439 232 A N 0.844 123.700 122.820 0.060 0.000 1.902 232 A HA -0.111 4.210 4.320 0.002 0.000 0.217 232 A C 2.233 179.820 177.584 0.005 0.000 1.181 232 A CA 1.276 53.327 52.037 0.023 0.000 0.623 232 A CB -0.444 18.560 19.000 0.007 0.000 0.818 232 A HN 0.347 nan 8.150 nan 0.000 0.443 233 I N -1.096 119.464 120.570 -0.016 0.000 3.111 233 I HA 0.099 4.270 4.170 0.002 0.000 0.272 233 I C 1.367 177.491 176.117 0.012 0.000 1.268 233 I CA 0.970 62.254 61.300 -0.028 0.000 1.467 233 I CB -0.014 37.929 38.000 -0.093 0.000 1.087 233 I HN 0.496 nan 8.210 nan 0.000 0.467 234 G N 0.938 109.764 108.800 0.043 0.000 2.149 234 G HA2 -0.208 3.753 3.960 0.002 0.000 0.235 234 G HA3 -0.208 3.753 3.960 0.002 0.000 0.235 234 G C -0.071 174.878 174.900 0.082 0.000 1.018 234 G CA 0.204 45.339 45.100 0.057 0.000 0.728 234 G HN 0.230 nan 8.290 nan 0.000 0.508 235 V N -0.003 119.986 119.914 0.125 0.000 2.540 235 V HA 0.518 4.639 4.120 0.002 0.000 0.302 235 V C 0.428 176.656 176.094 0.223 0.000 1.035 235 V CA -1.000 61.403 62.300 0.172 0.000 0.873 235 V CB 1.865 33.797 31.823 0.180 0.000 0.992 235 V HN 0.312 nan 8.190 nan 0.000 0.428 236 K N 6.618 127.108 120.400 0.149 0.000 2.297 236 K HA 0.378 4.699 4.320 0.002 0.000 0.286 236 K C -2.279 174.327 176.600 0.010 0.000 1.053 236 K CA -1.248 55.083 56.287 0.074 0.000 0.940 236 K CB 0.837 33.368 32.500 0.052 0.000 1.019 236 K HN 0.457 nan 8.250 nan 0.000 0.475 237 P HA 0.133 nan 4.420 nan 0.000 0.271 237 P C -2.585 174.559 177.300 -0.260 0.000 1.216 237 P CA -1.194 61.664 63.100 -0.403 0.000 0.776 237 P CB 0.096 31.391 31.700 -0.675 0.000 0.881 238 P HA 0.136 nan 4.420 nan 0.000 0.269 238 P C 0.668 177.828 177.300 -0.233 0.000 1.209 238 P CA -0.060 62.906 63.100 -0.223 0.000 0.776 238 P CB 0.425 32.034 31.700 -0.152 0.000 0.876 239 R N 1.143 121.487 120.500 -0.260 0.000 2.535 239 R HA 0.381 4.722 4.340 0.002 0.000 0.323 239 R C 0.043 176.155 176.300 -0.314 0.000 0.979 239 R CA -0.251 55.697 56.100 -0.253 0.000 1.120 239 R CB 0.340 30.498 30.300 -0.237 0.000 1.306 239 R HN 0.479 nan 8.270 nan 0.000 0.540 240 G N 1.606 110.204 108.800 -0.336 0.000 2.704 240 G HA2 0.540 4.501 3.960 0.002 0.000 0.280 240 G HA3 0.540 4.501 3.960 0.002 0.000 0.280 240 G C -1.606 173.238 174.900 -0.094 0.000 1.499 240 G CA -0.463 44.349 45.100 -0.480 0.000 1.146 240 G HN 0.034 nan 8.290 nan 0.000 0.558 241 I N 2.257 122.889 120.570 0.104 0.000 2.362 241 I HA 0.422 4.593 4.170 0.002 0.000 0.289 241 I C -0.443 175.821 176.117 0.244 0.000 0.994 241 I CA -0.909 60.487 61.300 0.160 0.000 1.158 241 I CB 1.906 39.956 38.000 0.083 0.000 1.315 241 I HN 0.389 nan 8.210 nan 0.000 0.451 242 L N 7.766 129.115 121.223 0.211 0.000 2.287 242 L HA 0.570 4.911 4.340 0.002 0.000 0.287 242 L C -1.081 175.873 176.870 0.140 0.000 1.022 242 L CA -0.159 54.729 54.840 0.079 0.000 0.814 242 L CB 0.760 42.819 42.059 0.001 0.000 1.217 242 L HN 0.377 nan 8.230 nan 0.000 0.420 243 L N 6.801 128.083 121.223 0.097 0.000 2.265 243 L HA 0.414 4.755 4.340 0.002 0.000 0.288 243 L C -0.655 176.310 176.870 0.158 0.000 1.058 243 L CA -0.681 54.234 54.840 0.125 0.000 0.809 243 L CB 0.339 42.494 42.059 0.160 0.000 1.179 243 L HN 0.696 nan 8.230 nan 0.000 0.429 244 Y N 1.364 121.680 120.300 0.026 0.000 2.633 244 Y HA 0.990 5.541 4.550 0.002 0.000 0.339 244 Y C 0.111 176.025 175.900 0.024 0.000 1.045 244 Y CA -0.805 57.304 58.100 0.015 0.000 1.098 244 Y CB 2.199 40.658 38.460 -0.001 0.000 1.296 244 Y HN 0.658 nan 8.280 nan 0.000 0.494 245 G N 0.272 109.105 108.800 0.055 0.000 0.000 245 G HA2 0.351 4.312 3.960 0.002 0.000 0.000 245 G HA3 0.351 4.312 3.960 0.002 0.000 0.000 245 G C -3.527 171.398 174.900 0.041 0.000 0.000 245 G CA -1.298 43.787 45.100 -0.025 0.000 0.000 245 G HN 0.526 nan 8.290 nan 0.000 0.000 246 P HA 0.337 nan 4.420 nan 0.000 0.272 246 P C -2.467 174.838 177.300 0.008 0.000 1.240 246 P CA -0.916 62.193 63.100 0.014 0.000 0.791 246 P CB 0.009 31.707 31.700 -0.003 0.000 0.978 247 P HA 0.050 nan 4.420 nan 0.000 0.262 247 P C 0.744 178.039 177.300 -0.008 0.000 1.182 247 P CA 1.409 64.510 63.100 0.002 0.000 0.761 247 P CB -0.128 31.570 31.700 -0.004 0.000 0.795 248 G N 2.322 111.120 108.800 -0.002 0.000 2.160 248 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 248 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 248 G C 0.771 175.666 174.900 -0.008 0.000 1.022 248 G CA 0.499 45.594 45.100 -0.008 0.000 0.741 248 G HN 0.588 nan 8.290 nan 0.000 0.508 249 T N -3.543 111.009 114.554 -0.003 0.000 3.044 249 T HA 0.459 4.810 4.350 0.002 0.000 0.255 249 T C 1.950 176.653 174.700 0.005 0.000 1.073 249 T CA 1.522 63.618 62.100 -0.007 0.000 1.125 249 T CB 0.656 69.512 68.868 -0.020 0.000 0.908 249 T HN 2.022 nan 8.240 nan 0.000 0.480 250 G N 0.873 109.681 108.800 0.013 0.000 2.407 250 G HA2 -0.088 3.873 3.960 0.002 0.000 0.210 250 G HA3 -0.088 3.873 3.960 0.002 0.000 0.210 250 G C 0.640 175.555 174.900 0.025 0.000 1.015 250 G CA 0.048 45.161 45.100 0.022 0.000 0.807 250 G HN 0.420 nan 8.290 nan 0.000 0.539 251 K N 0.020 120.443 120.400 0.037 0.000 2.025 251 K HA -0.006 4.315 4.320 0.002 0.000 0.207 251 K C 2.482 179.098 176.600 0.027 0.000 1.049 251 K CA 1.814 58.148 56.287 0.079 0.000 0.933 251 K CB -0.212 32.359 32.500 0.117 0.000 0.714 251 K HN 0.237 nan 8.250 nan 0.000 0.438 252 T N 1.981 116.529 114.554 -0.011 0.000 2.777 252 T HA -0.102 4.249 4.350 0.002 0.000 0.266 252 T C 1.803 176.420 174.700 -0.137 0.000 1.040 252 T CA 0.824 62.867 62.100 -0.096 0.000 1.141 252 T CB -0.189 68.652 68.868 -0.045 0.000 0.868 252 T HN 0.055 nan 8.240 nan 0.000 0.444 253 L N 0.821 122.003 121.223 -0.069 0.000 2.042 253 L HA 0.004 4.345 4.340 0.002 0.000 0.210 253 L C 2.170 178.993 176.870 -0.078 0.000 1.076 253 L CA 1.532 56.334 54.840 -0.063 0.000 0.749 253 L CB -0.458 41.596 42.059 -0.009 0.000 0.893 253 L HN 0.243 nan 8.230 nan 0.000 0.432 254 I N -0.801 119.747 120.570 -0.037 0.000 2.226 254 I HA -0.311 3.860 4.170 0.002 0.000 0.245 254 I C 2.573 178.639 176.117 -0.084 0.000 1.100 254 I CA 1.177 62.486 61.300 0.014 0.000 1.374 254 I CB -0.547 37.506 38.000 0.088 0.000 1.057 254 I HN 0.351 nan 8.210 nan 0.000 0.413 255 A N 0.646 123.292 122.820 -0.290 0.000 1.908 255 A HA -0.208 4.113 4.320 0.002 0.000 0.218 255 A C 2.359 179.641 177.584 -0.502 0.000 1.181 255 A CA 1.448 53.088 52.037 -0.661 0.000 0.627 255 A CB -0.431 17.700 19.000 -1.448 0.000 0.818 255 A HN 0.239 nan 8.150 nan 0.000 0.445 256 R N -0.387 119.887 120.500 -0.377 0.000 2.081 256 R HA -0.056 4.285 4.340 0.002 0.000 0.235 256 R C 2.454 178.526 176.300 -0.380 0.000 1.131 256 R CA 1.470 57.356 56.100 -0.356 0.000 0.960 256 R CB -1.301 28.858 30.300 -0.235 0.000 0.856 256 R HN 0.536 nan 8.270 nan 0.000 0.436 257 A N 0.633 123.277 122.820 -0.294 0.000 1.877 257 A HA -0.104 4.217 4.320 0.002 0.000 0.216 257 A C 2.512 179.785 177.584 -0.518 0.000 1.186 257 A CA 1.583 53.402 52.037 -0.362 0.000 0.620 257 A CB -0.630 18.254 19.000 -0.194 0.000 0.822 257 A HN 0.101 nan 8.150 nan 0.000 0.443 258 V N -0.089 119.648 119.914 -0.294 0.000 2.343 258 V HA -0.249 3.872 4.120 0.002 0.000 0.247 258 V C 3.061 178.893 176.094 -0.437 0.000 1.051 258 V CA 1.889 64.094 62.300 -0.157 0.000 1.036 258 V CB -1.211 30.718 31.823 0.177 0.000 0.654 258 V HN 0.619 nan 8.190 nan 0.000 0.451 259 A N 0.262 122.505 122.820 -0.960 0.000 1.978 259 A HA -0.285 4.036 4.320 0.002 0.000 0.220 259 A C 1.933 179.152 177.584 -0.610 0.000 1.170 259 A CA 2.523 53.738 52.037 -1.370 0.000 0.636 259 A CB -0.716 17.365 19.000 -1.533 0.000 0.810 259 A HN 0.741 nan 8.150 nan 0.000 0.448 260 N N -1.392 117.024 118.700 -0.472 0.000 2.356 260 N HA 0.032 4.773 4.740 0.002 0.000 0.178 260 N C 1.227 176.566 175.510 -0.284 0.000 1.075 260 N CA 0.424 53.277 53.050 -0.327 0.000 0.889 260 N CB 0.246 38.556 38.487 -0.296 0.000 0.999 260 N HN 0.403 nan 8.380 nan 0.000 0.464 261 E N 0.378 120.361 120.200 -0.363 0.000 2.431 261 E HA 0.013 4.364 4.350 0.002 0.000 0.200 261 E C 0.454 176.998 176.600 -0.094 0.000 0.995 261 E CA 0.367 56.573 56.400 -0.323 0.000 0.915 261 E CB 0.507 29.715 29.700 -0.819 0.000 0.930 261 E HN 0.330 nan 8.360 nan 0.000 0.496 262 T N -2.272 112.253 114.554 -0.048 0.000 2.904 262 T HA 0.345 4.696 4.350 0.002 0.000 0.290 262 T C 1.272 176.008 174.700 0.060 0.000 1.018 262 T CA -0.137 62.004 62.100 0.068 0.000 1.075 262 T CB 1.833 70.786 68.868 0.142 0.000 0.986 262 T HN -0.021 nan 8.240 nan 0.000 0.523 263 G N 0.541 109.388 108.800 0.079 0.000 2.511 263 G HA2 0.368 4.329 3.960 0.002 0.000 0.217 263 G HA3 0.368 4.329 3.960 0.002 0.000 0.217 263 G C 0.682 175.640 174.900 0.097 0.000 1.133 263 G CA 0.113 45.254 45.100 0.069 0.000 0.792 263 G HN 1.184 nan 8.290 nan 0.000 0.539 264 A N 0.096 122.993 122.820 0.128 0.000 2.371 264 A HA 0.534 4.855 4.320 0.002 0.000 0.257 264 A C -0.254 177.476 177.584 0.242 0.000 1.089 264 A CA -0.775 51.366 52.037 0.174 0.000 0.794 264 A CB 0.221 19.324 19.000 0.172 0.000 1.029 264 A HN 0.343 nan 8.150 nan 0.000 0.488 265 F N 1.765 121.777 119.950 0.103 0.000 2.607 265 F HA 0.356 4.884 4.527 0.002 0.000 0.374 265 F C -0.513 175.407 175.800 0.199 0.000 1.104 265 F CA 0.413 58.492 58.000 0.131 0.000 1.296 265 F CB 0.065 39.120 39.000 0.091 0.000 1.085 265 F HN 0.435 nan 8.300 nan 0.000 0.584 266 F N 7.720 127.308 119.950 -0.603 0.000 2.507 266 F HA 0.492 5.020 4.527 0.001 0.000 0.325 266 F C -1.794 173.650 175.800 -0.593 0.000 1.116 266 F CA -0.969 56.785 58.000 -0.410 0.000 0.930 266 F CB 1.048 39.913 39.000 -0.224 0.000 1.146 266 F HN 0.390 nan 8.300 nan 0.000 0.447 267 F N 7.441 126.960 119.950 -0.718 0.000 2.499 267 F HA 0.548 5.075 4.527 0.001 0.000 0.333 267 F C -1.706 173.917 175.800 -0.295 0.000 1.138 267 F CA -0.972 56.787 58.000 -0.403 0.000 0.945 267 F CB 1.302 40.157 39.000 -0.241 0.000 1.181 267 F HN 0.373 nan 8.300 nan 0.000 0.435 268 L N 6.995 128.160 121.223 -0.098 0.000 2.307 268 L HA 0.624 4.965 4.340 0.002 0.000 0.282 268 L C -1.095 175.882 176.870 0.179 0.000 1.051 268 L CA -0.115 54.797 54.840 0.120 0.000 0.804 268 L CB 0.860 43.007 42.059 0.146 0.000 1.197 268 L HN 0.506 nan 8.230 nan 0.000 0.431 269 I N 5.104 125.831 120.570 0.262 0.000 2.410 269 I HA 0.348 4.519 4.170 0.002 0.000 0.286 269 I C -0.688 175.547 176.117 0.197 0.000 1.009 269 I CA -0.664 60.785 61.300 0.248 0.000 1.111 269 I CB 1.372 39.525 38.000 0.255 0.000 1.262 269 I HN 0.555 nan 8.210 nan 0.000 0.443 270 N N 4.527 123.314 118.700 0.146 0.000 2.455 270 N HA 0.185 4.926 4.740 0.002 0.000 0.280 270 N C 1.027 176.599 175.510 0.102 0.000 1.055 270 N CA -0.020 53.103 53.050 0.120 0.000 0.961 270 N CB 2.155 40.693 38.487 0.083 0.000 1.121 270 N HN 0.831 nan 8.380 nan 0.000 0.476 271 G N 3.542 112.397 108.800 0.092 0.000 2.586 271 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 271 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 271 G C -0.947 173.986 174.900 0.056 0.000 1.216 271 G CA 0.959 46.099 45.100 0.068 0.000 0.786 271 G HN 0.487 nan 8.290 nan 0.000 0.583 272 P HA -0.007 nan 4.420 nan 0.000 0.218 272 P C 1.750 179.076 177.300 0.042 0.000 1.149 272 P CA 0.970 64.094 63.100 0.040 0.000 0.817 272 P CB 0.058 31.778 31.700 0.034 0.000 0.785 273 E N -0.484 119.747 120.200 0.051 0.000 2.085 273 E HA -0.172 4.179 4.350 0.002 0.000 0.194 273 E C 1.874 178.510 176.600 0.059 0.000 0.994 273 E CA 1.137 57.569 56.400 0.053 0.000 0.801 273 E CB -0.382 29.356 29.700 0.063 0.000 0.743 273 E HN 0.160 nan 8.360 nan 0.000 0.453 274 I N 0.682 121.293 120.570 0.068 0.000 2.193 274 I HA -0.221 3.950 4.170 0.002 0.000 0.240 274 I C 2.213 178.360 176.117 0.050 0.000 1.084 274 I CA 0.927 62.268 61.300 0.068 0.000 1.365 274 I CB -0.851 37.196 38.000 0.079 0.000 1.064 274 I HN 0.166 nan 8.210 nan 0.000 0.410 275 M N 0.622 120.247 119.600 0.043 0.000 2.630 275 M HA -0.045 4.436 4.480 0.002 0.000 0.254 275 M C 2.301 178.619 176.300 0.029 0.000 1.092 275 M CA 0.851 56.171 55.300 0.033 0.000 1.087 275 M CB -1.525 31.093 32.600 0.030 0.000 1.453 275 M HN 0.349 nan 8.290 nan 0.000 0.509 276 S N -0.401 115.318 115.700 0.031 0.000 2.436 276 S HA 0.026 4.497 4.470 0.002 0.000 0.228 276 S C 0.985 175.600 174.600 0.026 0.000 1.014 276 S CA 0.210 58.426 58.200 0.027 0.000 0.950 276 S CB 0.190 63.406 63.200 0.027 0.000 0.784 276 S HN 0.373 nan 8.310 nan 0.000 0.504 277 K N 0.912 121.330 120.400 0.030 0.000 2.087 277 K HA 0.407 4.728 4.320 0.002 0.000 0.255 277 K C -0.144 176.471 176.600 0.025 0.000 0.988 277 K CA -0.611 55.694 56.287 0.030 0.000 0.915 277 K CB 0.889 33.412 32.500 0.038 0.000 1.043 277 K HN 0.240 nan 8.250 nan 0.000 0.457 278 L N 1.632 122.868 121.223 0.022 0.000 2.516 278 L HA -0.065 4.276 4.340 0.002 0.000 0.288 278 L C 0.605 177.486 176.870 0.018 0.000 1.246 278 L CA -0.179 54.672 54.840 0.018 0.000 0.844 278 L CB 0.245 42.314 42.059 0.016 0.000 1.106 278 L HN 0.746 nan 8.230 nan 0.000 0.509 279 A N 2.396 125.225 122.820 0.015 0.000 2.548 279 A HA 0.375 4.696 4.320 0.002 0.000 0.247 279 A C 1.197 178.788 177.584 0.011 0.000 1.067 279 A CA 0.651 52.696 52.037 0.012 0.000 0.757 279 A CB -0.316 18.690 19.000 0.010 0.000 0.996 279 A HN 1.122 nan 8.150 nan 0.000 0.504 280 G N 1.392 110.198 108.800 0.009 0.000 2.812 280 G HA2 -0.330 3.631 3.960 0.002 0.000 0.219 280 G HA3 -0.330 3.631 3.960 0.002 0.000 0.219 280 G C 1.146 176.053 174.900 0.012 0.000 1.275 280 G CA 0.730 45.834 45.100 0.007 0.000 0.769 280 G HN 0.840 nan 8.290 nan 0.000 0.527 281 E N 1.341 121.551 120.200 0.017 0.000 2.333 281 E HA -0.082 4.269 4.350 0.002 0.000 0.198 281 E C 2.536 179.154 176.600 0.032 0.000 1.007 281 E CA 1.814 58.229 56.400 0.024 0.000 0.845 281 E CB -0.106 29.609 29.700 0.025 0.000 0.766 281 E HN 0.722 nan 8.360 nan 0.000 0.507 282 S N -0.201 115.516 115.700 0.029 0.000 2.404 282 S HA -0.032 4.439 4.470 0.002 0.000 0.223 282 S C 1.723 176.341 174.600 0.031 0.000 1.040 282 S CA 0.303 58.525 58.200 0.036 0.000 0.957 282 S CB -0.089 63.131 63.200 0.034 0.000 0.826 282 S HN 0.114 nan 8.310 nan 0.000 0.491 283 E N 2.042 122.251 120.200 0.014 0.000 2.085 283 E HA -0.081 4.270 4.350 0.002 0.000 0.194 283 E C 2.206 178.804 176.600 -0.003 0.000 0.994 283 E CA 1.211 57.609 56.400 -0.003 0.000 0.801 283 E CB -0.392 29.300 29.700 -0.013 0.000 0.743 283 E HN 0.512 nan 8.360 nan 0.000 0.453 284 S N 0.070 115.775 115.700 0.008 0.000 2.368 284 S HA -0.187 4.284 4.470 0.002 0.000 0.225 284 S C 1.685 176.304 174.600 0.033 0.000 1.030 284 S CA 1.682 59.891 58.200 0.014 0.000 0.999 284 S CB -0.310 62.901 63.200 0.019 0.000 0.844 284 S HN 0.276 nan 8.310 nan 0.000 0.459 285 N N 0.481 119.212 118.700 0.052 0.000 2.223 285 N HA 0.027 4.768 4.740 0.002 0.000 0.185 285 N C 1.751 177.316 175.510 0.093 0.000 1.016 285 N CA 1.130 54.232 53.050 0.087 0.000 0.863 285 N CB -0.168 38.382 38.487 0.106 0.000 0.983 285 N HN 0.322 nan 8.380 nan 0.000 0.429 286 L N 0.728 121.994 121.223 0.073 0.000 2.017 286 L HA -0.149 4.192 4.340 0.002 0.000 0.208 286 L C 2.634 179.543 176.870 0.066 0.000 1.073 286 L CA 1.057 55.948 54.840 0.086 0.000 0.745 286 L CB -0.276 41.797 42.059 0.023 0.000 0.894 286 L HN 0.204 nan 8.230 nan 0.000 0.432 287 R N 0.468 120.964 120.500 -0.006 0.000 2.096 287 R HA -0.275 4.066 4.340 0.002 0.000 0.240 287 R C 2.355 178.663 176.300 0.013 0.000 1.139 287 R CA 2.197 58.282 56.100 -0.026 0.000 0.952 287 R CB -0.197 30.085 30.300 -0.031 0.000 0.854 287 R HN 0.227 nan 8.270 nan 0.000 0.436 288 K N -0.401 120.004 120.400 0.008 0.000 2.148 288 K HA -0.092 4.229 4.320 0.002 0.000 0.204 288 K C 1.889 178.403 176.600 -0.142 0.000 1.050 288 K CA 1.218 57.498 56.287 -0.012 0.000 0.942 288 K CB -0.084 32.442 32.500 0.042 0.000 0.724 288 K HN 0.265 nan 8.250 nan 0.000 0.446 289 A N 0.519 123.193 122.820 -0.243 0.000 1.877 289 A HA -0.113 4.208 4.320 0.002 0.000 0.216 289 A C 1.872 179.158 177.584 -0.498 0.000 1.186 289 A CA 1.193 52.742 52.037 -0.813 0.000 0.620 289 A CB -0.698 17.986 19.000 -0.527 0.000 0.822 289 A HN 0.327 nan 8.150 nan 0.000 0.443 290 F N 0.217 119.985 119.950 -0.304 0.000 2.163 290 F HA -0.062 4.466 4.527 0.001 0.000 0.297 290 F C 2.447 178.157 175.800 -0.151 0.000 1.094 290 F CA 1.714 59.602 58.000 -0.186 0.000 1.290 290 F CB -0.429 38.497 39.000 -0.124 0.000 1.017 290 F HN 0.302 nan 8.300 nan 0.000 0.483 291 E N -0.288 119.946 120.200 0.056 0.000 2.110 291 E HA -0.258 4.093 4.350 0.002 0.000 0.193 291 E C 1.987 178.553 176.600 -0.056 0.000 0.988 291 E CA 1.408 57.807 56.400 -0.002 0.000 0.804 291 E CB -0.171 29.526 29.700 -0.005 0.000 0.745 291 E HN 0.348 nan 8.360 nan 0.000 0.458 292 E N 0.731 120.873 120.200 -0.098 0.000 2.051 292 E HA -0.163 4.188 4.350 0.002 0.000 0.192 292 E C 1.916 178.443 176.600 -0.122 0.000 0.991 292 E CA 1.323 57.674 56.400 -0.082 0.000 0.799 292 E CB -0.137 29.555 29.700 -0.014 0.000 0.748 292 E HN 0.243 nan 8.360 nan 0.000 0.449 293 A N 0.500 123.292 122.820 -0.048 0.000 1.902 293 A HA -0.215 4.106 4.320 0.002 0.000 0.217 293 A C 2.077 179.616 177.584 -0.075 0.000 1.181 293 A CA 1.743 53.803 52.037 0.038 0.000 0.623 293 A CB -0.606 18.368 19.000 -0.043 0.000 0.818 293 A HN 0.319 nan 8.150 nan 0.000 0.443 294 E N -0.573 119.581 120.200 -0.076 0.000 2.110 294 E HA -0.199 4.152 4.350 0.002 0.000 0.193 294 E C 2.112 178.664 176.600 -0.081 0.000 0.988 294 E CA 1.292 57.661 56.400 -0.052 0.000 0.804 294 E CB -0.068 29.621 29.700 -0.018 0.000 0.745 294 E HN 0.577 nan 8.360 nan 0.000 0.458 295 K N 0.713 121.038 120.400 -0.125 0.000 2.057 295 K HA -0.087 4.234 4.320 0.002 0.000 0.206 295 K C 0.033 176.502 176.600 -0.218 0.000 1.050 295 K CA 0.877 57.076 56.287 -0.146 0.000 0.935 295 K CB 0.035 32.450 32.500 -0.142 0.000 0.715 295 K HN 0.009 nan 8.250 nan 0.000 0.439 296 N N 1.013 119.480 118.700 -0.388 0.000 3.034 296 N HA 0.135 4.876 4.740 0.002 0.000 0.265 296 N C 0.226 175.601 175.510 -0.226 0.000 1.166 296 N CA 0.163 52.925 53.050 -0.479 0.000 1.081 296 N CB 1.138 38.900 38.487 -1.207 0.000 1.378 296 N HN 0.185 nan 8.380 nan 0.000 0.520 297 A N 3.267 126.013 122.820 -0.123 0.000 2.030 297 A HA -0.215 4.106 4.320 0.002 0.000 0.266 297 A C -1.283 176.306 177.584 0.009 0.000 2.529 297 A CA 1.364 53.375 52.037 -0.044 0.000 0.955 297 A CB -1.890 17.076 19.000 -0.057 0.000 0.765 297 A HN 0.383 nan 8.150 nan 0.000 0.502 298 P HA 0.564 nan 4.420 nan 0.000 0.287 298 P C -0.912 176.464 177.300 0.126 0.000 1.307 298 P CA 0.567 63.701 63.100 0.057 0.000 0.777 298 P CB 1.277 32.982 31.700 0.009 0.000 0.883 299 A N 4.040 126.940 122.820 0.133 0.000 2.498 299 A HA 0.795 5.116 4.320 0.002 0.000 0.298 299 A C -1.094 176.539 177.584 0.082 0.000 1.075 299 A CA -0.719 51.440 52.037 0.204 0.000 0.714 299 A CB 1.093 20.267 19.000 0.291 0.000 1.299 299 A HN 0.404 nan 8.150 nan 0.000 0.407 300 I N 1.635 122.225 120.570 0.032 0.000 2.406 300 I HA 0.397 4.568 4.170 0.002 0.000 0.290 300 I C -0.736 175.167 176.117 -0.358 0.000 0.999 300 I CA -0.224 61.000 61.300 -0.127 0.000 1.124 300 I CB 1.754 39.738 38.000 -0.027 0.000 1.289 300 I HN 0.470 nan 8.210 nan 0.000 0.441 301 I N 5.902 126.275 120.570 -0.327 0.000 2.321 301 I HA 0.277 4.448 4.170 0.002 0.000 0.291 301 I C -0.812 175.128 176.117 -0.295 0.000 0.998 301 I CA -0.338 60.750 61.300 -0.354 0.000 1.227 301 I CB 1.015 38.721 38.000 -0.490 0.000 1.368 301 I HN 0.438 nan 8.210 nan 0.000 0.466 302 F N 7.577 127.289 119.950 -0.396 0.000 2.388 302 F HA 0.507 5.034 4.527 0.002 0.000 0.358 302 F C -0.053 175.749 175.800 0.003 0.000 1.122 302 F CA -0.524 57.388 58.000 -0.148 0.000 1.056 302 F CB 0.872 39.845 39.000 -0.045 0.000 1.155 302 F HN 0.263 nan 8.300 nan 0.000 0.461 303 I N 5.255 125.752 120.570 -0.120 0.000 2.313 303 I HA 0.134 4.305 4.170 0.002 0.000 0.286 303 I C -0.356 175.809 176.117 0.081 0.000 1.091 303 I CA -0.449 60.877 61.300 0.043 0.000 1.216 303 I CB 0.154 38.169 38.000 0.025 0.000 1.434 303 I HN 0.434 nan 8.210 nan 0.000 0.487 304 D N 6.397 127.014 120.400 0.362 0.000 2.350 304 D HA 0.067 4.708 4.640 0.002 0.000 0.249 304 D C 0.230 176.633 176.300 0.172 0.000 1.119 304 D CA 0.398 54.626 54.000 0.381 0.000 0.886 304 D CB 0.632 41.637 40.800 0.341 0.000 1.195 304 D HN 0.495 nan 8.370 nan 0.000 0.437 305 E N 1.503 121.781 120.200 0.129 0.000 2.260 305 E HA -0.241 4.110 4.350 0.002 0.000 0.204 305 E C 0.710 177.323 176.600 0.022 0.000 1.319 305 E CA -0.197 56.242 56.400 0.064 0.000 0.679 305 E CB -1.024 28.713 29.700 0.062 0.000 1.158 305 E HN 0.384 nan 8.360 nan 0.000 0.376 306 L N 1.889 123.094 121.223 -0.030 0.000 2.079 306 L HA -0.222 4.119 4.340 0.002 0.000 0.210 306 L C 2.246 179.082 176.870 -0.057 0.000 1.081 306 L CA 2.725 57.513 54.840 -0.087 0.000 0.752 306 L CB -0.304 41.614 42.059 -0.236 0.000 0.896 306 L HN 0.496 nan 8.230 nan 0.000 0.433 307 D N -0.614 119.761 120.400 -0.042 0.000 2.228 307 D HA -0.269 4.372 4.640 0.002 0.000 0.203 307 D C 1.863 178.159 176.300 -0.006 0.000 0.988 307 D CA 1.323 55.308 54.000 -0.024 0.000 0.864 307 D CB -0.264 40.528 40.800 -0.013 0.000 0.928 307 D HN 0.500 nan 8.370 nan 0.000 0.469 308 A N 1.476 124.299 122.820 0.005 0.000 1.933 308 A HA -0.049 4.272 4.320 0.002 0.000 0.218 308 A C 2.486 180.079 177.584 0.016 0.000 1.175 308 A CA 1.664 53.711 52.037 0.015 0.000 0.628 308 A CB -0.679 18.336 19.000 0.025 0.000 0.814 308 A HN 0.520 nan 8.150 nan 0.000 0.444 309 I N -5.293 115.285 120.570 0.013 0.000 3.526 309 I HA 0.497 4.668 4.170 0.002 0.000 0.294 309 I C 1.140 177.262 176.117 0.009 0.000 1.229 309 I CA 0.745 62.056 61.300 0.018 0.000 1.408 309 I CB 0.526 38.546 38.000 0.034 0.000 1.127 309 I HN 0.112 nan 8.210 nan 0.000 0.439 310 A N 3.267 126.084 122.820 -0.005 0.000 3.218 310 A HA 0.615 4.936 4.320 0.002 0.000 0.321 310 A C -2.669 174.907 177.584 -0.013 0.000 1.012 310 A CA -1.275 50.757 52.037 -0.008 0.000 0.948 310 A CB -0.624 18.368 19.000 -0.013 0.000 1.050 310 A HN 0.176 nan 8.150 nan 0.000 0.492 311 P HA 0.213 nan 4.420 nan 0.000 0.278 311 P C -0.631 176.666 177.300 -0.005 0.000 1.266 311 P CA -0.455 62.642 63.100 -0.004 0.000 0.807 311 P CB 0.677 32.381 31.700 0.006 0.000 1.094 312 K N 1.190 121.586 120.400 -0.007 0.000 2.395 312 K HA 0.015 4.336 4.320 0.002 0.000 0.283 312 K C 1.522 178.113 176.600 -0.014 0.000 1.068 312 K CA 0.289 56.569 56.287 -0.010 0.000 1.039 312 K CB 0.038 32.532 32.500 -0.011 0.000 0.924 312 K HN 0.300 nan 8.250 nan 0.000 0.468 313 R N 2.135 122.626 120.500 -0.015 0.000 2.276 313 R HA -0.233 4.108 4.340 0.002 0.000 0.243 313 R C 1.272 177.549 176.300 -0.038 0.000 1.161 313 R CA 1.440 57.527 56.100 -0.022 0.000 1.007 313 R CB 0.007 30.296 30.300 -0.019 0.000 0.867 313 R HN 0.655 nan 8.270 nan 0.000 0.472 314 E N 0.396 120.573 120.200 -0.038 0.000 2.014 314 E HA -0.134 4.217 4.350 0.002 0.000 0.190 314 E C 0.919 177.473 176.600 -0.077 0.000 0.980 314 E CA 0.642 57.008 56.400 -0.056 0.000 0.807 314 E CB 0.042 29.718 29.700 -0.040 0.000 0.770 314 E HN 0.029 nan 8.360 nan 0.000 0.451 315 K N 1.513 121.890 120.400 -0.040 0.000 3.245 315 K HA -0.004 4.317 4.320 0.002 0.000 0.285 315 K C -1.035 175.576 176.600 0.018 0.000 1.156 315 K CA 0.329 56.608 56.287 -0.012 0.000 1.162 315 K CB -0.147 32.361 32.500 0.013 0.000 1.365 315 K HN -0.073 nan 8.250 nan 0.000 0.316 316 T N -0.195 114.343 114.554 -0.026 0.000 3.548 316 T HA 0.151 4.502 4.350 0.002 0.000 0.329 316 T C 0.201 174.893 174.700 -0.014 0.000 0.960 316 T CA -0.768 61.350 62.100 0.031 0.000 1.041 316 T CB 0.641 69.522 68.868 0.021 0.000 1.065 316 T HN 0.429 nan 8.240 nan 0.000 0.459 317 H N 2.664 121.733 119.070 -0.001 0.000 2.448 317 H HA 0.191 4.748 4.556 0.001 0.000 0.292 317 H C 1.512 176.839 175.328 -0.001 0.000 1.035 317 H CA 0.556 56.603 56.048 -0.001 0.000 1.349 317 H CB 0.349 30.111 29.762 -0.001 0.000 1.425 317 H HN 0.682 nan 8.280 nan 0.000 0.539 318 G N 0.706 109.574 108.800 0.113 0.000 2.403 318 G HA2 0.031 3.992 3.960 0.002 0.000 0.259 318 G HA3 0.031 3.992 3.960 0.002 0.000 0.259 318 G C 0.599 175.518 174.900 0.032 0.000 1.244 318 G CA -0.367 44.770 45.100 0.061 0.000 0.849 318 G HN 0.314 nan 8.290 nan 0.000 0.532 319 E N 1.014 121.227 120.200 0.022 0.000 2.077 319 E HA -0.159 4.192 4.350 0.002 0.000 0.193 319 E C 2.625 179.229 176.600 0.007 0.000 0.989 319 E CA 0.956 57.361 56.400 0.009 0.000 0.800 319 E CB 0.012 29.716 29.700 0.007 0.000 0.746 319 E HN 0.379 nan 8.360 nan 0.000 0.452 320 V N 1.523 121.443 119.914 0.010 0.000 2.407 320 V HA -0.262 3.859 4.120 0.002 0.000 0.248 320 V C 1.967 178.066 176.094 0.009 0.000 1.055 320 V CA 1.889 64.194 62.300 0.008 0.000 1.049 320 V CB -0.520 31.309 31.823 0.011 0.000 0.662 320 V HN 0.239 nan 8.190 nan 0.000 0.455 321 E N -0.037 120.171 120.200 0.014 0.000 2.072 321 E HA -0.183 4.168 4.350 0.002 0.000 0.191 321 E C 2.485 179.090 176.600 0.007 0.000 0.985 321 E CA 1.009 57.418 56.400 0.015 0.000 0.801 321 E CB -0.188 29.527 29.700 0.025 0.000 0.750 321 E HN 0.504 nan 8.360 nan 0.000 0.452 322 R N 0.549 121.051 120.500 0.003 0.000 2.096 322 R HA -0.068 4.273 4.340 0.002 0.000 0.235 322 R C 2.444 178.739 176.300 -0.009 0.000 1.127 322 R CA 1.031 57.128 56.100 -0.006 0.000 0.968 322 R CB -0.127 30.166 30.300 -0.012 0.000 0.861 322 R HN 0.024 nan 8.270 nan 0.000 0.440 323 R N 0.744 121.239 120.500 -0.008 0.000 2.096 323 R HA -0.097 4.244 4.340 0.002 0.000 0.235 323 R C 2.068 178.358 176.300 -0.017 0.000 1.127 323 R CA 1.365 57.457 56.100 -0.013 0.000 0.968 323 R CB -0.172 30.122 30.300 -0.010 0.000 0.861 323 R HN 0.192 nan 8.270 nan 0.000 0.440 324 I N 0.250 120.814 120.570 -0.010 0.000 2.226 324 I HA -0.253 3.918 4.170 0.002 0.000 0.245 324 I C 2.197 178.305 176.117 -0.014 0.000 1.100 324 I CA 0.881 62.175 61.300 -0.011 0.000 1.374 324 I CB -0.097 37.905 38.000 0.003 0.000 1.057 324 I HN -0.011 nan 8.210 nan 0.000 0.413 325 V N -0.158 119.751 119.914 -0.008 0.000 2.332 325 V HA -0.292 3.829 4.120 0.002 0.000 0.248 325 V C 2.492 178.575 176.094 -0.017 0.000 1.055 325 V CA 2.211 64.508 62.300 -0.006 0.000 1.038 325 V CB -0.788 31.033 31.823 -0.003 0.000 0.651 325 V HN 0.369 nan 8.190 nan 0.000 0.450 326 S N -0.657 115.028 115.700 -0.024 0.000 2.383 326 S HA -0.259 4.212 4.470 0.002 0.000 0.227 326 S C 2.028 176.594 174.600 -0.056 0.000 1.026 326 S CA 1.701 59.881 58.200 -0.034 0.000 0.981 326 S CB -0.311 62.871 63.200 -0.029 0.000 0.818 326 S HN 0.666 nan 8.310 nan 0.000 0.472 327 Q N 1.083 120.845 119.800 -0.064 0.000 2.096 327 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 327 Q C 1.987 177.890 176.000 -0.161 0.000 0.982 327 Q CA 1.293 57.036 55.803 -0.100 0.000 0.850 327 Q CB -0.469 28.220 28.738 -0.081 0.000 0.901 327 Q HN 0.438 nan 8.270 nan 0.000 0.422 328 L N -0.437 120.712 121.223 -0.124 0.000 2.023 328 L HA -0.023 4.318 4.340 0.002 0.000 0.205 328 L C 2.024 178.812 176.870 -0.137 0.000 1.073 328 L CA 1.566 56.317 54.840 -0.148 0.000 0.745 328 L CB -0.702 41.346 42.059 -0.017 0.000 0.900 328 L HN 0.394 nan 8.230 nan 0.000 0.435 329 L N -0.807 120.378 121.223 -0.062 0.000 2.051 329 L HA -0.299 4.042 4.340 0.002 0.000 0.214 329 L C 2.358 179.176 176.870 -0.087 0.000 1.076 329 L CA 2.059 56.872 54.840 -0.045 0.000 0.758 329 L CB -1.071 40.975 42.059 -0.022 0.000 0.890 329 L HN 0.319 nan 8.230 nan 0.000 0.433 330 T N -0.048 114.438 114.554 -0.114 0.000 2.746 330 T HA -0.157 4.194 4.350 0.002 0.000 0.267 330 T C 1.904 176.498 174.700 -0.176 0.000 1.039 330 T CA 1.265 63.291 62.100 -0.122 0.000 1.142 330 T CB -0.204 68.596 68.868 -0.113 0.000 0.866 330 T HN 0.203 nan 8.240 nan 0.000 0.444 331 L N 0.153 121.187 121.223 -0.314 0.000 2.072 331 L HA -0.027 4.314 4.340 0.002 0.000 0.205 331 L C 2.766 179.471 176.870 -0.275 0.000 1.079 331 L CA 0.736 55.268 54.840 -0.513 0.000 0.752 331 L CB -0.543 40.745 42.059 -1.284 0.000 0.906 331 L HN 0.215 nan 8.230 nan 0.000 0.436 332 M N -0.244 119.252 119.600 -0.173 0.000 2.082 332 M HA -0.228 4.253 4.480 0.002 0.000 0.258 332 M C 1.777 178.048 176.300 -0.047 0.000 1.069 332 M CA 1.786 57.074 55.300 -0.021 0.000 1.102 332 M CB -1.120 31.440 32.600 -0.067 0.000 1.336 332 M HN 0.228 nan 8.290 nan 0.000 0.404 333 D N -0.355 120.007 120.400 -0.063 0.000 2.277 333 D HA -0.002 4.639 4.640 0.002 0.000 0.208 333 D C 2.043 178.319 176.300 -0.041 0.000 0.962 333 D CA 1.183 55.155 54.000 -0.047 0.000 0.865 333 D CB -0.537 40.240 40.800 -0.039 0.000 0.939 333 D HN 0.453 nan 8.370 nan 0.000 0.510 334 G N 0.545 109.314 108.800 -0.052 0.000 2.443 334 G HA2 -0.083 3.878 3.960 0.002 0.000 0.219 334 G HA3 -0.083 3.878 3.960 0.002 0.000 0.219 334 G C 0.743 175.635 174.900 -0.013 0.000 1.131 334 G CA -0.058 45.017 45.100 -0.041 0.000 0.775 334 G HN 0.226 nan 8.290 nan 0.000 0.547 335 L N 1.598 122.827 121.223 0.011 0.000 2.500 335 L HA 0.189 4.530 4.340 0.002 0.000 0.272 335 L C 0.628 177.480 176.870 -0.030 0.000 1.149 335 L CA -0.156 54.689 54.840 0.008 0.000 0.897 335 L CB 0.574 42.646 42.059 0.022 0.000 1.178 335 L HN 0.056 nan 8.230 nan 0.000 0.473 336 K N 2.079 122.457 120.400 -0.036 0.000 2.120 336 K HA 0.080 4.401 4.320 0.002 0.000 0.245 336 K C 0.868 177.418 176.600 -0.084 0.000 1.024 336 K CA -0.839 55.418 56.287 -0.049 0.000 0.906 336 K CB 0.688 33.165 32.500 -0.039 0.000 1.051 336 K HN 0.477 nan 8.250 nan 0.000 0.491 337 Q N 1.090 120.838 119.800 -0.087 0.000 2.077 337 Q HA -0.204 4.137 4.340 0.002 0.000 0.206 337 Q C 1.523 177.390 176.000 -0.223 0.000 0.989 337 Q CA 1.830 57.557 55.803 -0.126 0.000 0.853 337 Q CB -0.519 28.169 28.738 -0.083 0.000 0.907 337 Q HN 0.472 nan 8.270 nan 0.000 0.418 338 R N 0.593 120.977 120.500 -0.192 0.000 2.346 338 R HA 0.241 4.582 4.340 0.002 0.000 0.208 338 R C 1.557 177.703 176.300 -0.257 0.000 1.052 338 R CA 0.819 56.762 56.100 -0.262 0.000 1.116 338 R CB -0.912 29.340 30.300 -0.081 0.000 1.003 338 R HN 0.185 nan 8.270 nan 0.000 0.482 339 A N 0.698 123.381 122.820 -0.229 0.000 1.970 339 A HA -0.053 4.268 4.320 0.002 0.000 0.216 339 A C 0.090 177.661 177.584 -0.022 0.000 1.170 339 A CA 0.467 52.449 52.037 -0.092 0.000 0.645 339 A CB -0.494 18.467 19.000 -0.066 0.000 0.816 339 A HN 0.629 nan 8.150 nan 0.000 0.447 340 H N -1.618 117.424 119.070 -0.046 0.000 2.748 340 H HA -0.120 4.437 4.556 0.002 0.000 0.322 340 H C -0.968 174.329 175.328 -0.051 0.000 1.208 340 H CA 0.696 56.715 56.048 -0.048 0.000 1.151 340 H CB -2.371 27.374 29.762 -0.029 0.000 1.505 340 H HN 0.260 nan 8.280 nan 0.000 0.429 341 V N 2.642 122.543 119.914 -0.021 0.000 2.525 341 V HA 0.345 4.466 4.120 0.002 0.000 0.299 341 V C 0.414 176.441 176.094 -0.112 0.000 1.034 341 V CA -0.725 61.539 62.300 -0.060 0.000 0.863 341 V CB 2.474 34.238 31.823 -0.099 0.000 0.999 341 V HN 0.173 nan 8.190 nan 0.000 0.423 342 I N 5.244 125.751 120.570 -0.105 0.000 2.354 342 I HA 0.444 4.615 4.170 0.002 0.000 0.292 342 I C -0.065 175.955 176.117 -0.161 0.000 0.989 342 I CA -0.694 60.529 61.300 -0.129 0.000 1.188 342 I CB 1.771 39.726 38.000 -0.076 0.000 1.342 342 I HN 0.242 nan 8.210 nan 0.000 0.457 343 V N 7.145 126.934 119.914 -0.207 0.000 2.350 343 V HA 0.405 4.526 4.120 0.002 0.000 0.276 343 V C 0.379 176.443 176.094 -0.051 0.000 1.028 343 V CA -0.435 61.747 62.300 -0.196 0.000 0.860 343 V CB 1.248 32.921 31.823 -0.250 0.000 0.990 343 V HN 0.639 nan 8.190 nan 0.000 0.453 344 M N 4.035 123.569 119.600 -0.111 0.000 2.363 344 M HA 0.803 5.284 4.480 0.002 0.000 0.343 344 M C -0.111 175.813 176.300 -0.627 0.000 1.165 344 M CA -0.287 54.868 55.300 -0.241 0.000 1.046 344 M CB 2.064 34.519 32.600 -0.242 0.000 1.648 344 M HN 0.732 nan 8.290 nan 0.000 0.452 345 A N 1.808 124.266 122.820 -0.603 0.000 2.539 345 A HA 0.970 5.291 4.320 0.002 0.000 0.296 345 A C -1.600 175.721 177.584 -0.439 0.000 1.073 345 A CA -0.679 50.938 52.037 -0.700 0.000 0.700 345 A CB 1.618 20.201 19.000 -0.696 0.000 1.296 345 A HN 0.865 nan 8.150 nan 0.000 0.405 346 A N 0.221 122.944 122.820 -0.162 0.000 2.401 346 A HA 0.951 5.272 4.320 0.002 0.000 0.310 346 A C -0.328 177.286 177.584 0.049 0.000 1.075 346 A CA -0.206 51.890 52.037 0.099 0.000 0.746 346 A CB 1.751 20.979 19.000 0.380 0.000 1.277 346 A HN 1.732 nan 8.150 nan 0.000 0.425 347 T N -0.381 114.211 114.554 0.063 0.000 2.885 347 T HA 0.433 4.784 4.350 0.002 0.000 0.322 347 T C -0.177 174.571 174.700 0.082 0.000 1.387 347 T CA -0.045 62.085 62.100 0.049 0.000 1.041 347 T CB 0.998 69.867 68.868 0.001 0.000 1.287 347 T HN 0.885 nan 8.240 nan 0.000 0.491 348 N N 1.641 120.379 118.700 0.062 0.000 2.205 348 N HA 0.204 4.945 4.740 0.002 0.000 0.201 348 N C 0.312 175.857 175.510 0.058 0.000 1.128 348 N CA -0.226 52.864 53.050 0.066 0.000 0.867 348 N CB 0.335 38.849 38.487 0.044 0.000 0.996 348 N HN 0.359 nan 8.380 nan 0.000 0.503 349 R N 0.795 121.319 120.500 0.040 0.000 2.651 349 R HA 0.259 4.600 4.340 0.002 0.000 0.282 349 R C -1.963 174.335 176.300 -0.003 0.000 1.565 349 R CA -1.384 54.728 56.100 0.020 0.000 1.661 349 R CB 1.218 31.524 30.300 0.010 0.000 1.189 349 R HN 0.165 nan 8.270 nan 0.000 0.621 350 P HA -0.132 nan 4.420 nan 0.000 0.218 350 P C 0.245 177.492 177.300 -0.088 0.000 1.149 350 P CA 1.101 64.156 63.100 -0.076 0.000 0.817 350 P CB 0.351 31.943 31.700 -0.180 0.000 0.785 351 N N -0.136 118.522 118.700 -0.069 0.000 2.571 351 N HA -0.049 4.692 4.740 0.002 0.000 0.189 351 N C 1.408 176.896 175.510 -0.036 0.000 1.154 351 N CA 0.849 53.865 53.050 -0.056 0.000 0.907 351 N CB -0.489 37.972 38.487 -0.044 0.000 0.977 351 N HN 0.290 nan 8.380 nan 0.000 0.449 352 S N -0.954 114.728 115.700 -0.030 0.000 2.539 352 S HA 0.271 4.742 4.470 0.002 0.000 0.221 352 S C 0.444 175.030 174.600 -0.024 0.000 0.987 352 S CA -0.520 57.668 58.200 -0.020 0.000 0.929 352 S CB 0.038 63.232 63.200 -0.009 0.000 0.832 352 S HN 0.026 nan 8.310 nan 0.000 0.492 353 I N 2.659 123.206 120.570 -0.038 0.000 2.428 353 I HA 0.222 4.393 4.170 0.002 0.000 0.289 353 I C 0.394 176.494 176.117 -0.028 0.000 1.019 353 I CA -0.637 60.638 61.300 -0.042 0.000 1.351 353 I CB 0.704 38.660 38.000 -0.073 0.000 1.412 353 I HN 0.167 nan 8.210 nan 0.000 0.513 354 D N 7.988 128.378 120.400 -0.016 0.000 2.586 354 D HA -0.047 4.594 4.640 0.002 0.000 0.234 354 D C -1.680 174.622 176.300 0.002 0.000 1.132 354 D CA -0.756 53.241 54.000 -0.005 0.000 0.860 354 D CB 1.356 42.156 40.800 0.001 0.000 1.159 354 D HN 0.245 nan 8.370 nan 0.000 0.490 355 P HA -0.039 nan 4.420 nan 0.000 0.223 355 P C 0.919 178.235 177.300 0.027 0.000 1.151 355 P CA 0.820 63.925 63.100 0.008 0.000 0.787 355 P CB 0.145 31.847 31.700 0.002 0.000 0.788 356 A N -0.585 122.251 122.820 0.027 0.000 2.024 356 A HA -0.159 4.162 4.320 0.002 0.000 0.220 356 A C 2.023 179.642 177.584 0.059 0.000 1.164 356 A CA 1.337 53.395 52.037 0.036 0.000 0.643 356 A CB -1.607 17.406 19.000 0.023 0.000 0.806 356 A HN 0.150 nan 8.150 nan 0.000 0.451 357 L N -1.216 120.055 121.223 0.079 0.000 2.291 357 L HA 0.012 4.353 4.340 0.002 0.000 0.214 357 L C 2.375 179.370 176.870 0.209 0.000 1.120 357 L CA 0.977 55.912 54.840 0.158 0.000 0.799 357 L CB -0.070 42.085 42.059 0.160 0.000 0.925 357 L HN 0.246 nan 8.230 nan 0.000 0.446 358 R N -1.101 119.473 120.500 0.122 0.000 2.359 358 R HA 0.135 4.476 4.340 0.002 0.000 0.231 358 R C 0.500 176.851 176.300 0.084 0.000 0.913 358 R CA -0.194 55.974 56.100 0.113 0.000 1.075 358 R CB 0.311 30.642 30.300 0.050 0.000 1.087 358 R HN 0.163 nan 8.270 nan 0.000 0.515 359 R N -0.061 120.487 120.500 0.080 0.000 2.652 359 R HA 0.088 4.429 4.340 0.002 0.000 0.271 359 R C -0.293 176.070 176.300 0.104 0.000 1.129 359 R CA -0.417 55.739 56.100 0.095 0.000 1.200 359 R CB 0.204 30.557 30.300 0.089 0.000 1.146 359 R HN -0.098 nan 8.270 nan 0.000 0.581 360 F N 0.924 120.874 119.950 -0.000 0.000 2.612 360 F HA 0.096 4.623 4.527 0.001 0.000 0.389 360 F C 1.397 177.180 175.800 -0.027 0.000 1.055 360 F CA 2.225 60.218 58.000 -0.010 0.000 1.232 360 F CB 0.231 39.227 39.000 -0.008 0.000 1.044 360 F HN 0.725 nan 8.300 nan 0.000 0.560 361 G N 4.204 112.674 108.800 -0.549 0.000 2.258 361 G HA2 -0.329 3.632 3.960 0.002 0.000 0.233 361 G HA3 -0.329 3.632 3.960 0.002 0.000 0.233 361 G C 0.914 175.650 174.900 -0.273 0.000 1.006 361 G CA 0.404 45.275 45.100 -0.382 0.000 0.620 361 G HN 0.693 nan 8.290 nan 0.000 0.511 362 R N -0.488 119.886 120.500 -0.209 0.000 1.222 362 R HA 0.653 4.994 4.340 0.002 0.000 0.089 362 R C 0.275 176.327 176.300 -0.414 0.000 1.314 362 R CA 0.025 55.963 56.100 -0.270 0.000 2.025 362 R CB -0.553 29.696 30.300 -0.085 0.000 0.991 362 R HN 0.111 nan 8.270 nan 0.000 0.686 363 F N 2.430 122.343 119.950 -0.061 0.000 2.605 363 F HA 0.099 4.627 4.527 0.002 0.000 0.352 363 F C 0.441 176.204 175.800 -0.062 0.000 1.236 363 F CA -0.274 57.688 58.000 -0.063 0.000 1.267 363 F CB -0.002 38.970 39.000 -0.047 0.000 1.632 363 F HN 0.410 nan 8.300 nan 0.000 0.639 364 D N -0.300 120.078 120.400 -0.037 0.000 2.349 364 D HA 0.014 4.655 4.640 0.002 0.000 0.214 364 D C 0.540 176.833 176.300 -0.011 0.000 1.063 364 D CA 0.117 54.088 54.000 -0.049 0.000 0.847 364 D CB 0.224 40.898 40.800 -0.209 0.000 0.933 364 D HN 0.118 nan 8.370 nan 0.000 0.513 365 R N 0.822 121.337 120.500 0.025 0.000 2.621 365 R HA 0.430 4.771 4.340 0.002 0.000 0.292 365 R C -0.396 175.973 176.300 0.115 0.000 0.969 365 R CA -0.407 55.727 56.100 0.057 0.000 0.887 365 R CB 1.971 32.287 30.300 0.028 0.000 1.180 365 R HN 0.155 nan 8.270 nan 0.000 0.450 366 E N 2.055 122.337 120.200 0.137 0.000 2.199 366 E HA 0.371 4.722 4.350 0.002 0.000 0.265 366 E C -0.721 176.011 176.600 0.221 0.000 0.882 366 E CA -0.917 55.620 56.400 0.229 0.000 0.759 366 E CB 2.864 32.728 29.700 0.274 0.000 1.148 366 E HN 0.108 nan 8.360 nan 0.000 0.412 367 V N 2.352 122.379 119.914 0.188 0.000 2.357 367 V HA 0.092 4.213 4.120 0.002 0.000 0.284 367 V C -0.328 175.677 176.094 -0.150 0.000 1.018 367 V CA -0.788 61.546 62.300 0.057 0.000 0.841 367 V CB 1.517 33.372 31.823 0.053 0.000 0.991 367 V HN 0.599 nan 8.190 nan 0.000 0.437 368 D N 5.468 125.701 120.400 -0.279 0.000 2.422 368 D HA 0.192 4.833 4.640 0.002 0.000 0.227 368 D C 0.028 176.110 176.300 -0.363 0.000 1.190 368 D CA -0.420 53.176 54.000 -0.674 0.000 0.905 368 D CB 0.419 40.952 40.800 -0.445 0.000 1.034 368 D HN 0.270 nan 8.370 nan 0.000 0.507 369 I N 4.062 124.433 120.570 -0.332 0.000 2.243 369 I HA 0.287 4.458 4.170 0.002 0.000 0.297 369 I C 1.306 177.330 176.117 -0.155 0.000 1.161 369 I CA -0.323 60.880 61.300 -0.160 0.000 1.298 369 I CB -0.152 37.802 38.000 -0.077 0.000 1.475 369 I HN 0.260 nan 8.210 nan 0.000 0.561 370 G N 5.789 114.511 108.800 -0.129 0.000 2.531 370 G HA2 0.602 4.563 3.960 0.002 0.000 0.281 370 G HA3 0.602 4.563 3.960 0.002 0.000 0.281 370 G C 0.009 174.874 174.900 -0.058 0.000 1.382 370 G CA -0.837 44.207 45.100 -0.094 0.000 1.045 370 G HN 0.430 nan 8.290 nan 0.000 0.533 371 I N 2.575 123.115 120.570 -0.049 0.000 2.598 371 I HA 0.132 4.303 4.170 0.002 0.000 0.284 371 I C -1.408 174.682 176.117 -0.045 0.000 1.140 371 I CA -0.974 60.296 61.300 -0.049 0.000 1.420 371 I CB 0.912 38.873 38.000 -0.066 0.000 1.387 371 I HN 0.225 nan 8.210 nan 0.000 0.553 372 P HA 0.105 nan 4.420 nan 0.000 0.275 372 P C -0.910 176.372 177.300 -0.030 0.000 1.227 372 P CA -0.479 62.606 63.100 -0.024 0.000 0.781 372 P CB 0.573 32.268 31.700 -0.008 0.000 0.906 373 D N 1.751 122.139 120.400 -0.020 0.000 2.380 373 D HA 0.038 4.679 4.640 0.002 0.000 0.254 373 D C 1.364 177.660 176.300 -0.006 0.000 1.288 373 D CA -0.297 53.695 54.000 -0.014 0.000 1.008 373 D CB -0.196 40.603 40.800 -0.003 0.000 1.099 373 D HN 0.303 nan 8.370 nan 0.000 0.537 374 A N -0.323 122.501 122.820 0.006 0.000 1.917 374 A HA -0.197 4.124 4.320 0.002 0.000 0.219 374 A C 2.182 179.765 177.584 -0.001 0.000 1.182 374 A CA 2.758 54.799 52.037 0.006 0.000 0.633 374 A CB -1.407 17.602 19.000 0.015 0.000 0.819 374 A HN 0.703 nan 8.150 nan 0.000 0.448 375 T N -0.382 114.172 114.554 0.001 0.000 2.821 375 T HA 0.012 4.363 4.350 0.002 0.000 0.267 375 T C 1.978 176.679 174.700 0.001 0.000 1.046 375 T CA 1.234 63.334 62.100 -0.000 0.000 1.139 375 T CB -0.724 68.144 68.868 0.001 0.000 0.871 375 T HN 0.579 nan 8.240 nan 0.000 0.454 376 G N 1.942 110.743 108.800 0.002 0.000 2.459 376 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 376 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 376 G C 1.720 176.626 174.900 0.011 0.000 1.183 376 G CA 0.533 45.636 45.100 0.006 0.000 0.776 376 G HN 0.421 nan 8.290 nan 0.000 0.552 377 R N -0.376 120.127 120.500 0.005 0.000 2.091 377 R HA -0.063 4.278 4.340 0.002 0.000 0.238 377 R C 2.517 178.821 176.300 0.006 0.000 1.136 377 R CA 1.292 57.395 56.100 0.006 0.000 0.959 377 R CB -0.631 29.664 30.300 -0.008 0.000 0.856 377 R HN 0.397 nan 8.270 nan 0.000 0.437 378 L N 1.615 122.836 121.223 -0.003 0.000 2.012 378 L HA -0.193 4.148 4.340 0.002 0.000 0.210 378 L C 1.927 178.802 176.870 0.008 0.000 1.073 378 L CA 1.880 56.716 54.840 -0.008 0.000 0.748 378 L CB -0.445 41.606 42.059 -0.014 0.000 0.891 378 L HN 0.136 nan 8.230 nan 0.000 0.431 379 E N -0.330 119.879 120.200 0.016 0.000 2.058 379 E HA -0.256 4.095 4.350 0.002 0.000 0.194 379 E C 2.223 178.853 176.600 0.051 0.000 0.997 379 E CA 2.013 58.429 56.400 0.026 0.000 0.801 379 E CB -0.293 29.422 29.700 0.024 0.000 0.746 379 E HN 0.628 nan 8.360 nan 0.000 0.450 380 I N 0.803 121.413 120.570 0.066 0.000 2.226 380 I HA -0.279 3.892 4.170 0.002 0.000 0.245 380 I C 2.306 178.529 176.117 0.177 0.000 1.100 380 I CA 0.934 62.309 61.300 0.125 0.000 1.374 380 I CB -0.160 37.894 38.000 0.091 0.000 1.057 380 I HN 0.085 nan 8.210 nan 0.000 0.413 381 L N -0.161 121.125 121.223 0.105 0.000 2.141 381 L HA -0.193 4.148 4.340 0.002 0.000 0.209 381 L C 2.581 179.509 176.870 0.096 0.000 1.094 381 L CA 1.204 56.110 54.840 0.110 0.000 0.763 381 L CB -0.499 41.583 42.059 0.037 0.000 0.908 381 L HN 0.289 nan 8.230 nan 0.000 0.437 382 Q N -0.078 119.756 119.800 0.056 0.000 2.079 382 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 382 Q C 2.333 178.355 176.000 0.036 0.000 0.974 382 Q CA 1.375 57.199 55.803 0.034 0.000 0.840 382 Q CB -0.049 28.698 28.738 0.016 0.000 0.898 382 Q HN 0.508 nan 8.270 nan 0.000 0.430 383 I N -0.345 120.250 120.570 0.043 0.000 2.252 383 I HA -0.258 3.913 4.170 0.002 0.000 0.245 383 I C 1.784 177.838 176.117 -0.105 0.000 1.102 383 I CA 1.206 62.494 61.300 -0.019 0.000 1.385 383 I CB -0.145 37.848 38.000 -0.012 0.000 1.064 383 I HN 0.202 nan 8.210 nan 0.000 0.414 384 H N -0.181 118.911 119.070 0.037 0.000 2.491 384 H HA -0.077 4.480 4.556 0.002 0.000 0.290 384 H C 1.971 177.336 175.328 0.062 0.000 1.050 384 H CA 1.752 57.830 56.048 0.049 0.000 1.309 384 H CB -0.018 29.781 29.762 0.063 0.000 1.392 384 H HN 0.373 nan 8.280 nan 0.000 0.554 385 T N -2.031 112.595 114.554 0.120 0.000 3.092 385 T HA 0.037 4.388 4.350 0.002 0.000 0.258 385 T C 1.569 176.300 174.700 0.053 0.000 1.031 385 T CA -0.179 61.989 62.100 0.113 0.000 0.925 385 T CB 0.100 69.061 68.868 0.155 0.000 1.036 385 T HN 0.450 nan 8.240 nan 0.000 0.544 386 K N 1.736 122.144 120.400 0.013 0.000 2.209 386 K HA -0.023 4.298 4.320 0.002 0.000 0.204 386 K C 1.312 177.910 176.600 -0.002 0.000 1.048 386 K CA 1.243 57.529 56.287 -0.002 0.000 0.940 386 K CB -0.214 32.273 32.500 -0.023 0.000 0.729 386 K HN 0.184 nan 8.250 nan 0.000 0.451 387 N N 0.021 118.719 118.700 -0.003 0.000 2.203 387 N HA 0.155 4.896 4.740 0.002 0.000 0.207 387 N C -0.362 175.158 175.510 0.015 0.000 1.130 387 N CA 0.174 53.223 53.050 -0.002 0.000 0.861 387 N CB 0.472 38.949 38.487 -0.016 0.000 1.005 387 N HN 0.245 nan 8.380 nan 0.000 0.507 388 M N 0.730 120.351 119.600 0.036 0.000 2.264 388 M HA 0.220 4.701 4.480 0.002 0.000 0.352 388 M C 0.204 176.535 176.300 0.053 0.000 1.173 388 M CA -0.295 55.038 55.300 0.053 0.000 1.075 388 M CB 1.758 34.414 32.600 0.093 0.000 1.621 388 M HN -0.353 nan 8.290 nan 0.000 0.457 389 K N 4.349 124.776 120.400 0.044 0.000 2.315 389 K HA 0.367 4.688 4.320 0.002 0.000 0.291 389 K C -1.090 175.550 176.600 0.065 0.000 1.074 389 K CA 0.094 56.406 56.287 0.042 0.000 0.936 389 K CB 0.179 32.694 32.500 0.026 0.000 1.049 389 K HN 0.577 nan 8.250 nan 0.000 0.471 390 L N 2.331 123.596 121.223 0.070 0.000 2.331 390 L HA 0.458 4.799 4.340 0.002 0.000 0.275 390 L C 0.372 177.281 176.870 0.064 0.000 1.022 390 L CA -0.925 53.972 54.840 0.095 0.000 0.812 390 L CB 1.743 43.859 42.059 0.096 0.000 1.257 390 L HN 0.584 nan 8.230 nan 0.000 0.435 391 A N 0.721 123.585 122.820 0.073 0.000 2.366 391 A HA 0.059 4.380 4.320 0.002 0.000 0.249 391 A C 0.958 178.560 177.584 0.030 0.000 1.084 391 A CA -0.241 51.825 52.037 0.048 0.000 0.794 391 A CB 0.312 19.346 19.000 0.056 0.000 1.034 391 A HN 0.886 nan 8.150 nan 0.000 0.491 392 D N 0.287 120.699 120.400 0.020 0.000 2.149 392 D HA -0.215 4.426 4.640 0.002 0.000 0.194 392 D C 1.106 177.408 176.300 0.004 0.000 1.001 392 D CA 2.050 56.056 54.000 0.010 0.000 0.849 392 D CB -0.028 40.777 40.800 0.009 0.000 0.939 392 D HN 0.700 nan 8.370 nan 0.000 0.449 393 D N -0.469 119.937 120.400 0.010 0.000 2.340 393 D HA -0.061 4.580 4.640 0.002 0.000 0.220 393 D C 0.413 176.707 176.300 -0.009 0.000 1.039 393 D CA -0.144 53.859 54.000 0.005 0.000 0.866 393 D CB -0.356 40.454 40.800 0.016 0.000 0.913 393 D HN -0.001 nan 8.370 nan 0.000 0.523 394 V N 1.679 121.583 119.914 -0.016 0.000 2.421 394 V HA 0.063 4.184 4.120 0.002 0.000 0.271 394 V C -0.010 176.008 176.094 -0.126 0.000 1.031 394 V CA -0.159 62.093 62.300 -0.081 0.000 1.032 394 V CB 0.386 32.163 31.823 -0.078 0.000 1.009 394 V HN 0.057 nan 8.190 nan 0.000 0.477 395 D N 4.533 124.843 120.400 -0.149 0.000 2.454 395 D HA 0.392 5.033 4.640 0.002 0.000 0.225 395 D C 0.582 176.762 176.300 -0.199 0.000 1.081 395 D CA -0.483 53.437 54.000 -0.135 0.000 0.864 395 D CB 1.526 42.276 40.800 -0.083 0.000 1.040 395 D HN 0.278 nan 8.370 nan 0.000 0.517 396 L N 2.834 123.937 121.223 -0.200 0.000 2.156 396 L HA 0.088 4.429 4.340 0.002 0.000 0.208 396 L C 2.171 178.960 176.870 -0.135 0.000 1.095 396 L CA 0.881 55.589 54.840 -0.220 0.000 0.770 396 L CB -0.474 41.480 42.059 -0.176 0.000 0.914 396 L HN 0.434 nan 8.230 nan 0.000 0.439 397 E N -0.026 120.117 120.200 -0.094 0.000 2.085 397 E HA -0.326 4.025 4.350 0.002 0.000 0.194 397 E C 2.197 178.760 176.600 -0.063 0.000 0.994 397 E CA 1.471 57.833 56.400 -0.063 0.000 0.801 397 E CB -0.047 29.626 29.700 -0.046 0.000 0.743 397 E HN 0.462 nan 8.360 nan 0.000 0.453 398 Q N 0.654 120.411 119.800 -0.073 0.000 2.061 398 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 398 Q C 2.037 177.993 176.000 -0.073 0.000 0.984 398 Q CA 1.791 57.556 55.803 -0.063 0.000 0.846 398 Q CB -0.210 28.491 28.738 -0.061 0.000 0.902 398 Q HN 0.125 nan 8.270 nan 0.000 0.421 399 V N 0.869 120.715 119.914 -0.113 0.000 2.343 399 V HA -0.236 3.885 4.120 0.002 0.000 0.247 399 V C 2.357 178.394 176.094 -0.095 0.000 1.051 399 V CA 1.693 63.926 62.300 -0.111 0.000 1.036 399 V CB -1.378 30.329 31.823 -0.193 0.000 0.654 399 V HN 0.548 nan 8.190 nan 0.000 0.451 400 A N 0.522 123.292 122.820 -0.083 0.000 1.933 400 A HA -0.217 4.104 4.320 0.002 0.000 0.218 400 A C 2.045 179.602 177.584 -0.046 0.000 1.175 400 A CA 2.013 54.014 52.037 -0.060 0.000 0.628 400 A CB -0.577 18.397 19.000 -0.043 0.000 0.814 400 A HN 0.599 nan 8.150 nan 0.000 0.444 401 N N -0.206 118.472 118.700 -0.038 0.000 2.354 401 N HA -0.062 4.679 4.740 0.002 0.000 0.179 401 N C 1.179 176.681 175.510 -0.013 0.000 1.021 401 N CA 0.949 53.990 53.050 -0.016 0.000 0.887 401 N CB -0.224 38.254 38.487 -0.015 0.000 0.974 401 N HN 0.650 nan 8.380 nan 0.000 0.437 402 E N -0.057 120.119 120.200 -0.040 0.000 2.489 402 E HA 0.018 4.369 4.350 0.002 0.000 0.193 402 E C -0.021 176.530 176.600 -0.080 0.000 1.057 402 E CA 0.317 56.693 56.400 -0.041 0.000 0.866 402 E CB 0.186 29.863 29.700 -0.039 0.000 0.916 402 E HN 0.300 nan 8.360 nan 0.000 0.500 403 T N -2.532 111.949 114.554 -0.121 0.000 3.327 403 T HA 0.121 4.472 4.350 0.002 0.000 0.244 403 T C 0.662 175.380 174.700 0.029 0.000 1.074 403 T CA -0.541 61.383 62.100 -0.294 0.000 1.156 403 T CB 0.133 68.632 68.868 -0.614 0.000 1.087 403 T HN 0.093 nan 8.240 nan 0.000 0.575 404 H N 2.500 121.598 119.070 0.046 0.000 2.321 404 H HA -0.060 4.497 4.556 0.001 0.000 0.295 404 H C 2.158 177.556 175.328 0.117 0.000 1.102 404 H CA 2.509 58.599 56.048 0.070 0.000 1.266 404 H CB -0.446 29.344 29.762 0.046 0.000 1.363 404 H HN 0.561 nan 8.280 nan 0.000 0.492 405 G N -1.676 107.217 108.800 0.155 0.000 3.088 405 G HA2 -0.025 3.936 3.960 0.002 0.000 0.212 405 G HA3 -0.025 3.936 3.960 0.002 0.000 0.212 405 G C -0.485 174.409 174.900 -0.011 0.000 1.173 405 G CA -0.215 44.890 45.100 0.008 0.000 0.779 405 G HN 0.392 nan 8.290 nan 0.000 0.540 406 H N -0.055 118.975 119.070 -0.066 0.000 2.580 406 H HA 0.419 4.977 4.556 0.002 0.000 0.322 406 H C 0.587 175.881 175.328 -0.055 0.000 1.082 406 H CA -0.583 55.436 56.048 -0.048 0.000 1.383 406 H CB 1.633 31.378 29.762 -0.028 0.000 1.450 406 H HN 0.085 nan 8.280 nan 0.000 0.505 407 V N 0.899 120.824 119.914 0.018 0.000 3.234 407 V HA 0.543 4.664 4.120 0.002 0.000 0.317 407 V C 1.508 177.606 176.094 0.007 0.000 1.081 407 V CA -0.060 62.239 62.300 -0.001 0.000 1.037 407 V CB 1.154 32.960 31.823 -0.028 0.000 1.148 407 V HN 0.807 nan 8.190 nan 0.000 0.453 408 G N 0.112 108.909 108.800 -0.004 0.000 2.476 408 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 408 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 408 G C 1.513 176.368 174.900 -0.075 0.000 1.164 408 G CA 1.548 46.634 45.100 -0.022 0.000 0.768 408 G HN 1.499 nan 8.290 nan 0.000 0.560 409 A N 1.029 123.818 122.820 -0.051 0.000 1.908 409 A HA -0.111 4.210 4.320 0.002 0.000 0.218 409 A C 2.102 179.647 177.584 -0.065 0.000 1.181 409 A CA 2.195 54.195 52.037 -0.061 0.000 0.627 409 A CB -0.462 18.517 19.000 -0.036 0.000 0.818 409 A HN 0.334 nan 8.150 nan 0.000 0.445 410 D N -0.045 120.327 120.400 -0.046 0.000 2.144 410 D HA -0.107 4.534 4.640 0.002 0.000 0.199 410 D C 1.922 178.255 176.300 0.056 0.000 0.984 410 D CA 1.106 55.093 54.000 -0.021 0.000 0.834 410 D CB -0.295 40.447 40.800 -0.097 0.000 0.955 410 D HN 0.478 nan 8.370 nan 0.000 0.465 411 L N 0.674 121.917 121.223 0.033 0.000 2.156 411 L HA -0.064 4.277 4.340 0.002 0.000 0.208 411 L C 2.562 179.365 176.870 -0.111 0.000 1.095 411 L CA 0.785 55.631 54.840 0.010 0.000 0.770 411 L CB -0.298 41.756 42.059 -0.007 0.000 0.914 411 L HN -0.047 nan 8.230 nan 0.000 0.439 412 A N 0.155 122.799 122.820 -0.293 0.000 1.902 412 A HA -0.160 4.161 4.320 0.002 0.000 0.217 412 A C 2.532 180.043 177.584 -0.123 0.000 1.181 412 A CA 1.697 53.478 52.037 -0.426 0.000 0.623 412 A CB -0.700 17.998 19.000 -0.504 0.000 0.818 412 A HN 0.375 nan 8.150 nan 0.000 0.443 413 A N -0.599 122.178 122.820 -0.072 0.000 1.933 413 A HA -0.028 4.293 4.320 0.002 0.000 0.218 413 A C 2.145 179.724 177.584 -0.009 0.000 1.175 413 A CA 1.656 53.678 52.037 -0.025 0.000 0.628 413 A CB -0.625 18.361 19.000 -0.022 0.000 0.814 413 A HN 0.617 nan 8.150 nan 0.000 0.444 414 L N -0.284 120.946 121.223 0.011 0.000 2.012 414 L HA -0.214 4.127 4.340 0.002 0.000 0.210 414 L C 2.522 179.375 176.870 -0.028 0.000 1.073 414 L CA 2.351 57.207 54.840 0.027 0.000 0.748 414 L CB -0.662 41.453 42.059 0.092 0.000 0.891 414 L HN 0.468 nan 8.230 nan 0.000 0.431 415 C N -1.671 117.633 119.300 0.008 0.000 2.425 415 C HA -0.130 4.331 4.460 0.002 0.000 0.277 415 C C 3.181 178.130 174.990 -0.069 0.000 1.280 415 C CA 1.173 60.178 59.018 -0.021 0.000 1.744 415 C CB -1.024 26.798 27.740 0.136 0.000 1.989 415 C HN 0.691 nan 8.230 nan 0.000 0.491 416 S N -0.110 115.577 115.700 -0.021 0.000 2.383 416 S HA -0.125 4.346 4.470 0.002 0.000 0.227 416 S C 1.979 176.570 174.600 -0.017 0.000 1.026 416 S CA 1.261 59.456 58.200 -0.009 0.000 0.981 416 S CB -0.224 62.981 63.200 0.009 0.000 0.818 416 S HN 0.568 nan 8.310 nan 0.000 0.472 417 E N 1.043 121.240 120.200 -0.005 0.000 2.072 417 E HA 0.028 4.379 4.350 0.002 0.000 0.190 417 E C 2.344 178.985 176.600 0.069 0.000 0.982 417 E CA 0.981 57.426 56.400 0.075 0.000 0.803 417 E CB -0.564 29.202 29.700 0.109 0.000 0.755 417 E HN 0.526 nan 8.360 nan 0.000 0.453 418 A N 1.531 124.284 122.820 -0.112 0.000 1.940 418 A HA -0.158 4.163 4.320 0.002 0.000 0.219 418 A C 2.399 179.841 177.584 -0.236 0.000 1.176 418 A CA 2.148 54.009 52.037 -0.293 0.000 0.631 418 A CB -0.538 17.857 19.000 -1.008 0.000 0.814 418 A HN 0.268 nan 8.150 nan 0.000 0.446 419 A N -0.742 121.964 122.820 -0.190 0.000 1.898 419 A HA -0.007 4.314 4.320 0.002 0.000 0.216 419 A C 2.185 179.724 177.584 -0.076 0.000 1.181 419 A CA 1.457 53.429 52.037 -0.107 0.000 0.620 419 A CB -0.532 18.430 19.000 -0.064 0.000 0.819 419 A HN 0.502 nan 8.150 nan 0.000 0.442 420 L N -1.079 120.110 121.223 -0.055 0.000 2.141 420 L HA -0.193 4.148 4.340 0.002 0.000 0.209 420 L C 2.742 179.539 176.870 -0.121 0.000 1.094 420 L CA 1.748 56.555 54.840 -0.055 0.000 0.763 420 L CB -0.170 41.885 42.059 -0.006 0.000 0.908 420 L HN 0.509 nan 8.230 nan 0.000 0.437 421 Q N -0.355 119.350 119.800 -0.158 0.000 2.084 421 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 421 Q C 2.121 177.997 176.000 -0.207 0.000 0.978 421 Q CA 1.920 57.540 55.803 -0.305 0.000 0.844 421 Q CB -0.224 28.320 28.738 -0.322 0.000 0.898 421 Q HN 0.520 nan 8.270 nan 0.000 0.426 422 A N -0.100 122.642 122.820 -0.129 0.000 1.972 422 A HA -0.136 4.185 4.320 0.002 0.000 0.219 422 A C 2.047 179.582 177.584 -0.083 0.000 1.169 422 A CA 1.377 53.361 52.037 -0.088 0.000 0.635 422 A CB -0.633 18.333 19.000 -0.056 0.000 0.810 422 A HN 0.483 nan 8.150 nan 0.000 0.446 423 I N -1.316 119.201 120.570 -0.088 0.000 2.286 423 I HA -0.192 3.979 4.170 0.002 0.000 0.245 423 I C 2.705 178.766 176.117 -0.093 0.000 1.104 423 I CA 1.014 62.268 61.300 -0.075 0.000 1.397 423 I CB -0.240 37.723 38.000 -0.062 0.000 1.072 423 I HN 0.244 nan 8.210 nan 0.000 0.417 424 R N 0.776 121.195 120.500 -0.136 0.000 2.120 424 R HA -0.154 4.187 4.340 0.002 0.000 0.234 424 R C 2.186 178.403 176.300 -0.140 0.000 1.123 424 R CA 1.239 57.244 56.100 -0.159 0.000 0.975 424 R CB -0.102 30.046 30.300 -0.254 0.000 0.866 424 R HN 0.307 nan 8.270 nan 0.000 0.446 425 K N -0.122 120.197 120.400 -0.135 0.000 2.211 425 K HA -0.117 4.204 4.320 0.002 0.000 0.203 425 K C 1.533 178.090 176.600 -0.071 0.000 1.050 425 K CA 0.939 57.166 56.287 -0.102 0.000 0.945 425 K CB 0.119 32.565 32.500 -0.090 0.000 0.732 425 K HN -0.158 nan 8.250 nan 0.000 0.451 426 K N 0.137 120.498 120.400 -0.065 0.000 2.387 426 K HA 0.171 4.492 4.320 0.002 0.000 0.198 426 K C 1.223 177.795 176.600 -0.046 0.000 1.022 426 K CA 0.082 56.340 56.287 -0.048 0.000 1.128 426 K CB 0.305 32.780 32.500 -0.041 0.000 0.853 426 K HN -0.049 nan 8.250 nan 0.000 0.523 427 M N 0.845 120.412 119.600 -0.055 0.000 2.446 427 M HA -0.126 4.355 4.480 0.002 0.000 0.263 427 M C 0.535 176.811 176.300 -0.039 0.000 1.066 427 M CA 1.354 56.624 55.300 -0.049 0.000 1.087 427 M CB -0.417 32.148 32.600 -0.059 0.000 1.406 427 M HN 0.161 nan 8.290 nan 0.000 0.459 428 D N 0.045 120.423 120.400 -0.037 0.000 2.117 428 D HA -0.068 4.574 4.640 0.002 0.000 0.198 428 D C 1.658 177.943 176.300 -0.025 0.000 0.982 428 D CA 1.169 55.151 54.000 -0.030 0.000 0.828 428 D CB 0.100 40.883 40.800 -0.028 0.000 0.967 428 D HN 0.323 nan 8.370 nan 0.000 0.464 429 L N 0.346 121.554 121.223 -0.025 0.000 2.592 429 L HA 0.208 4.549 4.340 0.002 0.000 0.227 429 L C 0.584 177.441 176.870 -0.021 0.000 1.127 429 L CA 0.273 55.100 54.840 -0.021 0.000 0.884 429 L CB 0.140 42.187 42.059 -0.020 0.000 1.065 429 L HN -0.130 nan 8.230 nan 0.000 0.457 430 I N -1.252 119.304 120.570 -0.024 0.000 2.530 430 I HA 0.393 4.564 4.170 0.002 0.000 0.297 430 I C -0.919 175.184 176.117 -0.023 0.000 1.011 430 I CA -0.543 60.742 61.300 -0.024 0.000 1.107 430 I CB 2.146 40.130 38.000 -0.028 0.000 1.285 430 I HN -0.164 nan 8.210 nan 0.000 0.436 431 D N 2.913 123.301 120.400 -0.020 0.000 2.879 431 D HA 0.313 4.954 4.640 0.002 0.000 0.236 431 D C 0.241 176.531 176.300 -0.017 0.000 1.171 431 D CA -0.532 53.457 54.000 -0.018 0.000 0.868 431 D CB 2.476 43.267 40.800 -0.016 0.000 1.598 431 D HN 0.290 nan 8.370 nan 0.000 0.497 432 L N 2.378 123.591 121.223 -0.017 0.000 2.191 432 L HA -0.055 4.286 4.340 0.002 0.000 0.212 432 L C 1.690 178.552 176.870 -0.013 0.000 1.103 432 L CA 1.683 56.514 54.840 -0.015 0.000 0.769 432 L CB -0.053 41.997 42.059 -0.015 0.000 0.908 432 L HN 0.478 nan 8.230 nan 0.000 0.438 433 E N -0.376 119.816 120.200 -0.012 0.000 2.285 433 E HA -0.044 4.307 4.350 0.002 0.000 0.194 433 E C 0.157 176.751 176.600 -0.011 0.000 0.997 433 E CA 0.169 56.562 56.400 -0.011 0.000 0.845 433 E CB -0.514 29.180 29.700 -0.010 0.000 0.782 433 E HN 0.538 nan 8.360 nan 0.000 0.491 434 D N 1.383 121.776 120.400 -0.012 0.000 2.400 434 D HA -0.032 4.609 4.640 0.002 0.000 0.238 434 D C 1.108 177.401 176.300 -0.012 0.000 1.157 434 D CA 0.107 54.100 54.000 -0.012 0.000 0.889 434 D CB 1.209 42.001 40.800 -0.013 0.000 1.199 434 D HN 0.023 nan 8.370 nan 0.000 0.436 435 E N -0.062 120.132 120.200 -0.011 0.000 2.046 435 E HA -0.084 4.267 4.350 0.002 0.000 0.190 435 E C 0.140 176.733 176.600 -0.012 0.000 0.982 435 E CA 0.893 57.286 56.400 -0.011 0.000 0.800 435 E CB 0.392 30.086 29.700 -0.010 0.000 0.756 435 E HN 0.635 nan 8.360 nan 0.000 0.449 436 T N -1.831 112.715 114.554 -0.012 0.000 2.883 436 T HA 0.516 4.867 4.350 0.002 0.000 0.296 436 T C -0.166 174.526 174.700 -0.014 0.000 1.117 436 T CA -0.816 61.276 62.100 -0.013 0.000 1.006 436 T CB 1.544 70.404 68.868 -0.014 0.000 1.191 436 T HN -0.020 nan 8.240 nan 0.000 0.508 437 I N 1.732 122.293 120.570 -0.015 0.000 2.474 437 I HA 0.199 4.370 4.170 0.002 0.000 0.287 437 I C 0.579 176.688 176.117 -0.014 0.000 1.048 437 I CA -0.221 61.070 61.300 -0.015 0.000 1.383 437 I CB 0.688 38.678 38.000 -0.017 0.000 1.412 437 I HN 0.785 nan 8.210 nan 0.000 0.531 438 D N 4.614 125.006 120.400 -0.014 0.000 2.571 438 D HA -0.011 4.630 4.640 0.002 0.000 0.231 438 D C 1.059 177.352 176.300 -0.012 0.000 1.133 438 D CA 0.705 54.698 54.000 -0.013 0.000 0.862 438 D CB 1.076 41.869 40.800 -0.013 0.000 1.179 438 D HN 0.619 nan 8.370 nan 0.000 0.474 439 A N 3.785 126.598 122.820 -0.011 0.000 1.865 439 A HA -0.255 4.066 4.320 0.002 0.000 0.217 439 A C 1.942 179.520 177.584 -0.010 0.000 1.191 439 A CA 2.053 54.084 52.037 -0.011 0.000 0.623 439 A CB -0.836 18.158 19.000 -0.010 0.000 0.826 439 A HN 0.792 nan 8.150 nan 0.000 0.444 440 E N 0.258 120.452 120.200 -0.009 0.000 2.085 440 E HA -0.136 4.215 4.350 0.002 0.000 0.194 440 E C 1.646 178.240 176.600 -0.010 0.000 0.994 440 E CA 1.927 58.321 56.400 -0.009 0.000 0.801 440 E CB -0.765 28.930 29.700 -0.008 0.000 0.743 440 E HN 0.245 nan 8.360 nan 0.000 0.453 441 V N 0.498 120.405 119.914 -0.012 0.000 2.332 441 V HA -0.268 3.853 4.120 0.002 0.000 0.248 441 V C 2.543 178.629 176.094 -0.014 0.000 1.055 441 V CA 2.092 64.383 62.300 -0.014 0.000 1.038 441 V CB -0.585 31.228 31.823 -0.016 0.000 0.651 441 V HN 0.325 nan 8.190 nan 0.000 0.450 442 M N 0.711 120.304 119.600 -0.013 0.000 2.159 442 M HA -0.156 4.325 4.480 0.002 0.000 0.263 442 M C 1.757 178.051 176.300 -0.009 0.000 1.063 442 M CA 2.045 57.337 55.300 -0.012 0.000 1.110 442 M CB -0.707 31.885 32.600 -0.012 0.000 1.374 442 M HN 0.505 nan 8.290 nan 0.000 0.411 443 N N -1.232 117.464 118.700 -0.008 0.000 2.250 443 N HA -0.084 4.657 4.740 0.002 0.000 0.181 443 N C 1.462 176.971 175.510 -0.003 0.000 1.017 443 N CA 1.255 54.302 53.050 -0.005 0.000 0.866 443 N CB -0.259 38.225 38.487 -0.005 0.000 0.985 443 N HN 0.400 nan 8.380 nan 0.000 0.429 444 S N 0.827 116.524 115.700 -0.005 0.000 2.507 444 S HA 0.002 4.473 4.470 0.002 0.000 0.235 444 S C 0.703 175.301 174.600 -0.003 0.000 0.988 444 S CA 0.139 58.337 58.200 -0.003 0.000 0.944 444 S CB -0.611 62.585 63.200 -0.006 0.000 0.762 444 S HN 0.193 nan 8.310 nan 0.000 0.526 445 L N 2.542 123.762 121.223 -0.005 0.000 2.678 445 L HA 0.340 4.681 4.340 0.002 0.000 0.276 445 L C 0.374 177.247 176.870 0.005 0.000 1.142 445 L CA -0.157 54.680 54.840 -0.005 0.000 0.961 445 L CB -0.248 41.806 42.059 -0.009 0.000 1.291 445 L HN 0.382 nan 8.230 nan 0.000 0.476 446 A N 3.878 126.704 122.820 0.010 0.000 2.374 446 A HA 0.648 4.969 4.320 0.002 0.000 0.305 446 A C -0.637 176.969 177.584 0.037 0.000 1.053 446 A CA -0.545 51.508 52.037 0.027 0.000 0.726 446 A CB 1.606 20.624 19.000 0.029 0.000 1.229 446 A HN 0.262 nan 8.150 nan 0.000 0.431 447 V N 3.366 123.318 119.914 0.064 0.000 2.405 447 V HA 0.340 4.461 4.120 0.002 0.000 0.264 447 V C 1.137 177.331 176.094 0.167 0.000 1.048 447 V CA 0.310 62.660 62.300 0.084 0.000 0.966 447 V CB 0.321 32.190 31.823 0.076 0.000 1.015 447 V HN 1.051 nan 8.190 nan 0.000 0.477 448 T N 2.309 116.944 114.554 0.135 0.000 2.816 448 T HA 0.301 4.652 4.350 0.002 0.000 0.282 448 T C 0.998 175.860 174.700 0.271 0.000 0.993 448 T CA -0.426 61.765 62.100 0.151 0.000 0.994 448 T CB 0.955 69.875 68.868 0.087 0.000 1.025 448 T HN 0.421 nan 8.240 nan 0.000 0.529 449 M N 0.576 120.297 119.600 0.203 0.000 2.175 449 M HA 0.009 4.490 4.480 0.002 0.000 0.264 449 M C 1.714 178.154 176.300 0.232 0.000 1.063 449 M CA 1.792 57.219 55.300 0.212 0.000 1.119 449 M CB -1.178 31.468 32.600 0.076 0.000 1.377 449 M HN 0.881 nan 8.290 nan 0.000 0.415 450 D N -0.105 120.391 120.400 0.160 0.000 2.182 450 D HA -0.199 4.442 4.640 0.002 0.000 0.201 450 D C 1.362 177.766 176.300 0.173 0.000 0.986 450 D CA 1.565 55.649 54.000 0.140 0.000 0.847 450 D CB -0.097 40.756 40.800 0.088 0.000 0.942 450 D HN 0.451 nan 8.370 nan 0.000 0.467 451 D N -0.633 119.862 120.400 0.158 0.000 2.097 451 D HA -0.166 4.475 4.640 0.002 0.000 0.195 451 D C 1.955 178.341 176.300 0.144 0.000 0.989 451 D CA 0.771 54.836 54.000 0.109 0.000 0.827 451 D CB -0.496 40.302 40.800 -0.004 0.000 0.966 451 D HN 0.332 nan 8.370 nan 0.000 0.456 452 F N 1.245 121.263 119.950 0.113 0.000 2.171 452 F HA -0.081 4.446 4.527 0.001 0.000 0.300 452 F C 2.639 178.489 175.800 0.082 0.000 1.090 452 F CA 0.992 59.045 58.000 0.089 0.000 1.293 452 F CB -0.099 38.929 39.000 0.047 0.000 1.013 452 F HN -0.188 nan 8.300 nan 0.000 0.486 453 R N -1.483 119.184 120.500 0.279 0.000 2.148 453 R HA -0.211 4.130 4.340 0.002 0.000 0.227 453 R C 1.987 178.381 176.300 0.158 0.000 1.103 453 R CA 1.374 57.578 56.100 0.174 0.000 0.983 453 R CB -0.584 29.799 30.300 0.138 0.000 0.874 453 R HN 0.421 nan 8.270 nan 0.000 0.451 454 W N 0.815 122.137 121.300 0.038 0.000 2.409 454 W HA -0.066 4.595 4.660 0.003 0.000 0.299 454 W C 2.122 178.643 176.519 0.003 0.000 1.203 454 W CA 1.508 58.860 57.345 0.011 0.000 1.298 454 W CB -0.206 29.250 29.460 -0.007 0.000 1.127 454 W HN 0.037 nan 8.180 nan 0.000 0.528 455 A N 0.194 123.077 122.820 0.105 0.000 1.933 455 A HA -0.173 4.148 4.320 0.002 0.000 0.218 455 A C 2.020 179.525 177.584 -0.131 0.000 1.175 455 A CA 1.744 53.743 52.037 -0.063 0.000 0.628 455 A CB -1.041 17.958 19.000 -0.001 0.000 0.814 455 A HN 0.373 nan 8.150 nan 0.000 0.444 456 L N 0.376 121.577 121.223 -0.036 0.000 2.046 456 L HA -0.205 4.136 4.340 0.002 0.000 0.208 456 L C 3.075 179.890 176.870 -0.092 0.000 1.077 456 L CA 1.731 56.554 54.840 -0.029 0.000 0.747 456 L CB -0.391 41.676 42.059 0.014 0.000 0.896 456 L HN 0.619 nan 8.230 nan 0.000 0.432 457 S N -1.133 114.468 115.700 -0.165 0.000 2.399 457 S HA -0.207 4.264 4.470 0.002 0.000 0.231 457 S C 1.808 176.248 174.600 -0.266 0.000 1.022 457 S CA 0.891 58.972 58.200 -0.199 0.000 0.983 457 S CB -0.234 62.831 63.200 -0.225 0.000 0.803 457 S HN 0.439 nan 8.310 nan 0.000 0.480 458 Q N 0.907 120.460 119.800 -0.413 0.000 2.408 458 Q HA 0.347 4.688 4.340 0.002 0.000 0.205 458 Q C 0.805 176.683 176.000 -0.204 0.000 0.919 458 Q CA 0.052 55.620 55.803 -0.391 0.000 0.932 458 Q CB -0.073 28.258 28.738 -0.678 0.000 1.058 458 Q HN 0.542 nan 8.270 nan 0.000 0.517 459 S N 1.109 116.736 115.700 -0.120 0.000 2.584 459 S HA 0.150 4.621 4.470 0.002 0.000 0.270 459 S C -0.059 174.532 174.600 -0.014 0.000 1.346 459 S CA -0.109 58.089 58.200 -0.004 0.000 1.018 459 S CB 0.378 63.682 63.200 0.174 0.000 0.899 459 S HN 0.237 nan 8.310 nan 0.000 0.542 460 N N 1.984 120.647 118.700 -0.061 0.000 2.235 460 N HA 0.456 5.197 4.740 0.002 0.000 0.293 460 N C -2.778 172.563 175.510 -0.281 0.000 1.083 460 N CA -1.358 51.618 53.050 -0.122 0.000 0.801 460 N CB 2.154 40.584 38.487 -0.095 0.000 1.559 460 N HN 0.435 nan 8.380 nan 0.000 0.472 461 P HA 0.116 nan 4.420 nan 0.000 0.277 461 P C -0.467 176.740 177.300 -0.154 0.000 1.271 461 P CA -0.349 62.588 63.100 -0.271 0.000 0.795 461 P CB 0.418 32.016 31.700 -0.170 0.000 1.101 462 S N -0.962 114.665 115.700 -0.121 0.000 4.183 462 S HA 0.424 4.895 4.470 0.002 0.000 0.195 462 S C 0.900 175.467 174.600 -0.054 0.000 1.421 462 S CA -0.498 57.658 58.200 -0.073 0.000 0.920 462 S CB -1.590 61.576 63.200 -0.056 0.000 1.525 462 S HN 0.724 nan 8.310 nan 0.000 0.447 463 A N 0.000 122.788 122.820 -0.053 0.000 2.254 463 A HA 0.000 4.321 4.320 0.002 0.000 0.244 463 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 463 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486