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 1gh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE EETIPLQTLR cYNDYTSHIT cRWADTQDAQ RLVNVTLIRR VNEDLLEPVS DATA SEQUENCE cDLSDDMPWS AcPHPRcVPR RcVIPCQSFV VTDVDYFSFQ PDRPLGTRLT DATA SEQUENCE VTLTQHVQPP EPRDLQISTD QDHFLLTWSV ALGSPQSHWL SPGDLEFEVV DATA SEQUENCE YKRLQDSWED AAILLSNTSQ ATLGPEHLMP SSTYVARVRT RLAPGSRLSG DATA SEQUENCE RPSKWSPEVC WDSQPGDEAQ PQNLEcFFDG AAVLScSWEV RKEVASSVSF DATA SEQUENCE GLFYKPSPXX XXXXXXREEE cSPVLREGLG SLHTRHHcQI PVPDPATHGQ DATA SEQUENCE YIVSVQPRRA EKHIKSSVNI QMAPPSLQVT KDGDSYSLRW ETMKMRYEHI DATA SEQUENCE DHTFEIQYRK DTATWKDSKT ETLQNAHSMA LPALEPSTRY WARVRVRTSR DATA SEQUENCE TGYNGIWSEW SEARSW 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.031 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.733 29.700 0.055 0.000 0.812 2 E N -0.193 120.020 120.200 0.022 0.000 2.950 2 E HA -0.372 3.977 4.350 -0.001 0.000 0.208 2 E C 0.354 176.956 176.600 0.003 0.000 0.906 2 E CA 2.054 58.462 56.400 0.012 0.000 1.607 2 E CB -1.391 28.315 29.700 0.010 0.000 1.582 2 E HN 0.348 nan 8.360 nan 0.000 0.440 3 T N 2.067 116.620 114.554 -0.002 0.000 2.709 3 T HA -0.027 4.323 4.350 -0.001 0.000 0.269 3 T C 1.462 176.130 174.700 -0.053 0.000 1.008 3 T CA 0.689 62.770 62.100 -0.031 0.000 1.194 3 T CB -0.056 68.791 68.868 -0.035 0.000 0.986 3 T HN 0.230 nan 8.240 nan 0.000 0.508 4 I N 7.254 127.792 120.570 -0.053 0.000 2.091 4 I HA -0.230 3.939 4.170 -0.001 0.000 0.240 4 I C -0.168 175.904 176.117 -0.074 0.000 1.046 4 I CA 1.553 62.828 61.300 -0.042 0.000 1.306 4 I CB -1.333 36.652 38.000 -0.026 0.000 1.018 4 I HN 0.574 nan 8.210 nan 0.000 0.404 5 P HA -0.202 nan 4.420 nan 0.000 0.216 5 P C 1.939 179.062 177.300 -0.295 0.000 1.150 5 P CA 1.586 64.444 63.100 -0.404 0.000 0.843 5 P CB -0.110 30.835 31.700 -1.258 0.000 0.787 6 L N 0.071 121.179 121.223 -0.191 0.000 2.027 6 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 6 L C 2.812 179.745 176.870 0.104 0.000 1.074 6 L CA 1.824 56.749 54.840 0.142 0.000 0.745 6 L CB -1.796 40.343 42.059 0.132 0.000 0.898 6 L HN 0.049 nan 8.230 nan 0.000 0.433 7 Q N -0.949 118.880 119.800 0.049 0.000 2.029 7 Q HA -0.224 4.116 4.340 -0.001 0.000 0.209 7 Q C 0.650 176.696 176.000 0.078 0.000 0.999 7 Q CA 2.042 57.877 55.803 0.054 0.000 0.857 7 Q CB -0.052 28.706 28.738 0.032 0.000 0.926 7 Q HN 0.349 nan 8.270 nan 0.000 0.415 8 T N 1.347 115.954 114.554 0.089 0.000 3.281 8 T HA 0.412 4.762 4.350 -0.001 0.000 0.359 8 T C -1.129 173.691 174.700 0.200 0.000 1.459 8 T CA -0.406 61.768 62.100 0.124 0.000 1.114 8 T CB -0.185 68.744 68.868 0.102 0.000 1.162 8 T HN 0.198 nan 8.240 nan 0.000 0.665 9 L N 5.129 126.469 121.223 0.194 0.000 2.528 9 L HA 0.629 4.968 4.340 -0.001 0.000 0.267 9 L C -1.652 175.284 176.870 0.110 0.000 0.961 9 L CA -0.544 54.436 54.840 0.233 0.000 0.866 9 L CB 1.600 43.815 42.059 0.260 0.000 1.248 9 L HN 0.461 nan 8.230 nan 0.000 0.404 10 R N 4.004 124.587 120.500 0.138 0.000 2.621 10 R HA 0.558 4.897 4.340 -0.001 0.000 0.292 10 R C -1.308 174.910 176.300 -0.138 0.000 0.969 10 R CA -0.492 55.564 56.100 -0.073 0.000 0.887 10 R CB 1.828 32.168 30.300 0.067 0.000 1.180 10 R HN 0.633 nan 8.270 nan 0.000 0.450 11 c N 3.521 121.806 118.600 -0.526 0.000 2.356 11 c HA 0.490 5.059 4.570 -0.001 0.000 0.324 11 c C -0.849 172.854 174.090 -0.645 0.000 1.167 11 c CA -0.965 55.112 56.329 -0.419 0.000 1.420 11 c CB -0.608 41.611 42.510 -0.485 0.000 2.036 11 c HN 0.625 nan 8.230 nan 0.000 0.435 12 Y N 3.238 123.298 120.300 -0.399 0.000 2.341 12 Y HA 0.498 5.047 4.550 -0.001 0.000 0.337 12 Y C 0.520 176.299 175.900 -0.201 0.000 1.014 12 Y CA -0.292 57.542 58.100 -0.444 0.000 1.111 12 Y CB 1.114 39.053 38.460 -0.868 0.000 1.194 12 Y HN 0.803 nan 8.280 nan 0.000 0.462 13 N N 0.003 118.679 118.700 -0.040 0.000 2.701 13 N HA 0.647 5.386 4.740 -0.001 0.000 0.290 13 N C -2.166 173.235 175.510 -0.181 0.000 1.338 13 N CA -0.993 51.975 53.050 -0.137 0.000 0.799 13 N CB 1.996 40.300 38.487 -0.306 0.000 1.491 13 N HN 0.403 nan 8.380 nan 0.000 0.540 14 D N -1.900 118.332 120.400 -0.281 0.000 2.649 14 D HA 0.158 4.797 4.640 -0.001 0.000 0.249 14 D C -1.312 174.826 176.300 -0.270 0.000 1.112 14 D CA -0.573 53.331 54.000 -0.159 0.000 0.850 14 D CB 0.445 41.243 40.800 -0.003 0.000 1.399 14 D HN 0.457 nan 8.370 nan 0.000 0.503 15 Y N 1.820 121.947 120.300 -0.288 0.000 2.823 15 Y HA 0.155 4.704 4.550 -0.001 0.000 0.345 15 Y C 0.777 176.745 175.900 0.113 0.000 1.154 15 Y CA 0.369 58.411 58.100 -0.098 0.000 2.010 15 Y CB -0.810 37.651 38.460 0.002 0.000 2.099 15 Y HN 0.551 nan 8.280 nan 0.000 0.409 16 T N -2.418 112.317 114.554 0.301 0.000 3.471 16 T HA 0.117 4.466 4.350 -0.001 0.000 0.165 16 T C -0.085 174.873 174.700 0.430 0.000 0.879 16 T CA 0.224 62.503 62.100 0.298 0.000 0.931 16 T CB 0.667 69.643 68.868 0.180 0.000 1.172 16 T HN 0.067 nan 8.240 nan 0.000 0.290 17 S N 1.375 117.361 115.700 0.477 0.000 2.949 17 S HA 0.218 4.688 4.470 -0.001 0.000 0.136 17 S C -1.588 173.283 174.600 0.450 0.000 0.855 17 S CA -0.431 58.042 58.200 0.455 0.000 0.869 17 S CB -0.511 62.819 63.200 0.217 0.000 1.577 17 S HN 0.615 nan 8.310 nan 0.000 0.602 18 H N 1.632 120.906 119.070 0.339 0.000 3.298 18 H HA 0.331 4.886 4.556 -0.001 0.000 0.328 18 H C -1.903 173.534 175.328 0.182 0.000 1.278 18 H CA -0.264 55.911 56.048 0.211 0.000 1.609 18 H CB 0.817 30.659 29.762 0.133 0.000 2.082 18 H HN 0.561 nan 8.280 nan 0.000 0.465 19 I N 4.918 125.520 120.570 0.054 0.000 2.410 19 I HA 0.358 4.528 4.170 -0.001 0.000 0.286 19 I C -1.024 175.080 176.117 -0.021 0.000 1.009 19 I CA -0.187 61.144 61.300 0.051 0.000 1.111 19 I CB 1.416 39.556 38.000 0.234 0.000 1.262 19 I HN 0.366 nan 8.210 nan 0.000 0.443 20 T N 6.450 121.020 114.554 0.025 0.000 2.794 20 T HA 0.426 4.775 4.350 -0.001 0.000 0.280 20 T C -0.663 174.226 174.700 0.315 0.000 0.987 20 T CA -0.285 61.896 62.100 0.136 0.000 0.993 20 T CB 0.915 69.914 68.868 0.219 0.000 0.939 20 T HN 0.562 nan 8.240 nan 0.000 0.449 21 c N 3.168 121.894 118.600 0.210 0.000 2.435 21 c HA 0.696 5.265 4.570 -0.001 0.000 0.333 21 c C 0.291 174.528 174.090 0.243 0.000 1.202 21 c CA -0.893 55.564 56.329 0.214 0.000 1.830 21 c CB 0.792 43.294 42.510 -0.014 0.000 2.326 21 c HN 0.818 nan 8.230 nan 0.000 0.507 22 R N 2.414 123.098 120.500 0.306 0.000 2.502 22 R HA 0.503 4.842 4.340 -0.001 0.000 0.298 22 R C -1.062 175.401 176.300 0.272 0.000 1.018 22 R CA -0.315 55.847 56.100 0.104 0.000 0.899 22 R CB 1.510 31.657 30.300 -0.254 0.000 1.181 22 R HN 0.926 nan 8.270 nan 0.000 0.444 23 W N 1.219 122.545 121.300 0.044 0.000 3.060 23 W HA 0.853 5.512 4.660 -0.002 0.000 0.346 23 W C -1.703 174.818 176.519 0.005 0.000 1.194 23 W CA -1.191 56.191 57.345 0.063 0.000 1.105 23 W CB 1.013 30.584 29.460 0.186 0.000 1.487 23 W HN 0.566 nan 8.180 nan 0.000 0.592 24 A N 0.577 123.487 122.820 0.150 0.000 2.564 24 A HA 0.654 4.974 4.320 -0.001 0.000 0.288 24 A C -1.999 175.629 177.584 0.074 0.000 1.164 24 A CA -0.339 51.630 52.037 -0.113 0.000 0.712 24 A CB 2.216 21.172 19.000 -0.074 0.000 1.303 24 A HN 0.557 nan 8.150 nan 0.000 0.418 25 D N -1.139 119.240 120.400 -0.035 0.000 2.552 25 D HA 0.584 5.223 4.640 -0.001 0.000 0.239 25 D C -0.811 175.483 176.300 -0.009 0.000 1.139 25 D CA 0.091 54.115 54.000 0.039 0.000 0.914 25 D CB 2.242 43.092 40.800 0.082 0.000 1.461 25 D HN 0.495 nan 8.370 nan 0.000 0.462 26 T N 0.825 115.380 114.554 0.001 0.000 2.771 26 T HA 0.136 4.485 4.350 -0.001 0.000 0.291 26 T C 1.035 175.731 174.700 -0.007 0.000 0.954 26 T CA -0.047 62.049 62.100 -0.008 0.000 1.045 26 T CB 1.028 69.893 68.868 -0.005 0.000 0.917 26 T HN 0.415 nan 8.240 nan 0.000 0.484 27 Q N 2.796 122.587 119.800 -0.015 0.000 2.234 27 Q HA -0.171 4.169 4.340 -0.001 0.000 0.206 27 Q C 0.936 176.932 176.000 -0.006 0.000 0.980 27 Q CA 2.313 58.108 55.803 -0.014 0.000 0.869 27 Q CB 0.105 28.832 28.738 -0.019 0.000 0.912 27 Q HN 0.802 nan 8.270 nan 0.000 0.436 28 D N -0.195 120.202 120.400 -0.004 0.000 2.084 28 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 28 D C 1.669 177.971 176.300 0.003 0.000 0.985 28 D CA 1.445 55.445 54.000 -0.001 0.000 0.826 28 D CB -0.266 40.533 40.800 -0.002 0.000 0.978 28 D HN 0.374 nan 8.370 nan 0.000 0.456 29 A N 0.587 123.410 122.820 0.004 0.000 2.019 29 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 29 A C 2.002 179.595 177.584 0.015 0.000 1.164 29 A CA 1.189 53.232 52.037 0.009 0.000 0.644 29 A CB -0.539 18.466 19.000 0.009 0.000 0.805 29 A HN 0.188 nan 8.150 nan 0.000 0.449 30 Q N -0.346 119.463 119.800 0.015 0.000 2.152 30 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 30 Q C 1.913 177.923 176.000 0.017 0.000 0.985 30 Q CA 1.712 57.527 55.803 0.020 0.000 0.863 30 Q CB -0.228 28.517 28.738 0.012 0.000 0.904 30 Q HN 0.891 nan 8.270 nan 0.000 0.422 31 R N -0.320 120.186 120.500 0.011 0.000 2.328 31 R HA 0.049 4.389 4.340 -0.001 0.000 0.200 31 R C 1.359 177.666 176.300 0.012 0.000 0.983 31 R CA 0.419 56.526 56.100 0.010 0.000 1.062 31 R CB 0.105 30.408 30.300 0.006 0.000 0.956 31 R HN 0.215 nan 8.270 nan 0.000 0.479 32 L N -0.458 120.773 121.223 0.014 0.000 2.641 32 L HA 0.308 4.647 4.340 -0.001 0.000 0.207 32 L C -0.012 176.870 176.870 0.019 0.000 1.049 32 L CA -0.111 54.738 54.840 0.014 0.000 0.866 32 L CB 0.909 42.975 42.059 0.012 0.000 1.264 32 L HN -0.102 nan 8.230 nan 0.000 0.483 33 V N -0.405 119.523 119.914 0.024 0.000 3.049 33 V HA 0.493 4.612 4.120 -0.001 0.000 0.309 33 V C -1.234 174.887 176.094 0.045 0.000 1.148 33 V CA -0.838 61.482 62.300 0.032 0.000 0.990 33 V CB 2.267 34.108 31.823 0.029 0.000 1.039 33 V HN 0.102 nan 8.190 nan 0.000 0.430 34 N N 0.565 119.301 118.700 0.060 0.000 2.225 34 N HA 0.792 5.531 4.740 -0.001 0.000 0.298 34 N C -1.372 174.206 175.510 0.113 0.000 1.076 34 N CA -0.197 52.906 53.050 0.088 0.000 0.792 34 N CB 2.494 41.029 38.487 0.081 0.000 1.498 34 N HN 0.470 nan 8.380 nan 0.000 0.474 35 V N 0.692 120.710 119.914 0.173 0.000 2.864 35 V HA 0.606 4.726 4.120 -0.001 0.000 0.314 35 V C -0.048 176.220 176.094 0.290 0.000 1.073 35 V CA -0.569 61.847 62.300 0.193 0.000 0.956 35 V CB 2.179 34.091 31.823 0.148 0.000 1.023 35 V HN 0.615 nan 8.190 nan 0.000 0.435 36 T N 3.827 118.512 114.554 0.218 0.000 2.841 36 T HA 0.524 4.873 4.350 -0.001 0.000 0.283 36 T C -0.622 174.123 174.700 0.076 0.000 1.000 36 T CA -0.356 61.871 62.100 0.212 0.000 0.977 36 T CB 1.507 70.456 68.868 0.135 0.000 0.979 36 T HN 0.456 nan 8.240 nan 0.000 0.446 37 L N 4.093 125.329 121.223 0.021 0.000 2.426 37 L HA 0.525 4.864 4.340 -0.001 0.000 0.271 37 L C -0.808 175.947 176.870 -0.191 0.000 1.169 37 L CA 0.182 54.798 54.840 -0.373 0.000 0.836 37 L CB -0.104 41.787 42.059 -0.281 0.000 1.112 37 L HN 0.592 nan 8.230 nan 0.000 0.465 38 I N 4.756 125.160 120.570 -0.276 0.000 2.647 38 I HA 0.466 4.636 4.170 -0.001 0.000 0.295 38 I C -0.456 175.562 176.117 -0.164 0.000 1.078 38 I CA -0.847 60.365 61.300 -0.147 0.000 1.048 38 I CB 2.089 40.002 38.000 -0.145 0.000 1.239 38 I HN 0.610 nan 8.210 nan 0.000 0.421 39 R N 3.772 124.160 120.500 -0.187 0.000 2.589 39 R HA 0.557 4.897 4.340 -0.001 0.000 0.293 39 R C -0.719 175.397 176.300 -0.308 0.000 0.963 39 R CA -0.847 54.987 56.100 -0.444 0.000 0.905 39 R CB 1.635 31.724 30.300 -0.351 0.000 1.144 39 R HN 0.472 nan 8.270 nan 0.000 0.459 40 R N 3.174 123.469 120.500 -0.342 0.000 2.196 40 R HA 0.164 4.504 4.340 -0.001 0.000 0.340 40 R C 0.282 176.501 176.300 -0.136 0.000 1.043 40 R CA -0.115 55.887 56.100 -0.164 0.000 0.883 40 R CB 0.926 31.197 30.300 -0.049 0.000 1.078 40 R HN 0.583 nan 8.270 nan 0.000 0.462 41 V N 3.701 123.553 119.914 -0.104 0.000 2.255 41 V HA -0.129 3.990 4.120 -0.001 0.000 0.243 41 V C 1.204 177.265 176.094 -0.055 0.000 1.038 41 V CA 2.140 64.390 62.300 -0.084 0.000 1.008 41 V CB -0.364 31.417 31.823 -0.070 0.000 0.645 41 V HN 0.955 nan 8.190 nan 0.000 0.449 42 N N -3.180 115.493 118.700 -0.045 0.000 2.121 42 N HA 0.053 4.793 4.740 -0.001 0.000 0.254 42 N C 0.990 176.479 175.510 -0.035 0.000 1.140 42 N CA 0.669 53.700 53.050 -0.030 0.000 0.785 42 N CB 1.241 39.708 38.487 -0.033 0.000 1.564 42 N HN 0.395 nan 8.380 nan 0.000 0.536 43 E N 0.220 120.392 120.200 -0.047 0.000 3.458 43 E HA 0.009 4.358 4.350 -0.001 0.000 0.234 43 E C -0.716 175.850 176.600 -0.057 0.000 1.185 43 E CA 0.134 56.501 56.400 -0.055 0.000 1.483 43 E CB -0.655 29.017 29.700 -0.047 0.000 2.700 43 E HN -0.024 nan 8.360 nan 0.000 0.945 44 D N 0.631 121.003 120.400 -0.048 0.000 2.352 44 D HA 0.106 4.746 4.640 -0.001 0.000 0.232 44 D C 0.443 176.718 176.300 -0.043 0.000 1.055 44 D CA 0.733 54.706 54.000 -0.044 0.000 0.891 44 D CB -0.234 40.545 40.800 -0.036 0.000 0.897 44 D HN 0.187 nan 8.370 nan 0.000 0.529 45 L N 0.700 121.895 121.223 -0.047 0.000 2.598 45 L HA 0.691 5.030 4.340 -0.001 0.000 0.241 45 L C 0.700 177.535 176.870 -0.058 0.000 1.244 45 L CA -0.278 54.534 54.840 -0.047 0.000 1.198 45 L CB -0.724 41.307 42.059 -0.046 0.000 1.448 45 L HN 0.232 nan 8.230 nan 0.000 0.406 46 L N 0.784 121.973 121.223 -0.057 0.000 2.384 46 L HA 0.544 4.883 4.340 -0.001 0.000 0.258 46 L C 0.638 177.474 176.870 -0.057 0.000 1.266 46 L CA -0.275 54.524 54.840 -0.068 0.000 1.162 46 L CB -0.938 41.084 42.059 -0.063 0.000 1.375 46 L HN 0.862 nan 8.230 nan 0.000 0.420 47 E N 4.940 125.103 120.200 -0.060 0.000 2.257 47 E HA 0.325 4.675 4.350 -0.001 0.000 0.278 47 E C -2.129 174.451 176.600 -0.033 0.000 1.049 47 E CA -1.693 54.683 56.400 -0.040 0.000 0.876 47 E CB 1.126 30.803 29.700 -0.038 0.000 1.035 47 E HN 0.645 nan 8.360 nan 0.000 0.419 48 P HA -0.022 nan 4.420 nan 0.000 0.270 48 P C -0.754 176.567 177.300 0.035 0.000 1.223 48 P CA -0.196 62.907 63.100 0.006 0.000 0.785 48 P CB 0.889 32.600 31.700 0.019 0.000 0.923 49 V N 0.787 120.738 119.914 0.062 0.000 2.555 49 V HA 0.273 4.392 4.120 -0.001 0.000 0.302 49 V C 0.670 176.842 176.094 0.130 0.000 1.038 49 V CA -0.579 61.785 62.300 0.108 0.000 0.887 49 V CB 1.485 33.398 31.823 0.150 0.000 0.991 49 V HN 0.640 nan 8.190 nan 0.000 0.434 50 S N 3.027 118.799 115.700 0.119 0.000 2.545 50 S HA 0.463 4.933 4.470 -0.001 0.000 0.275 50 S C -0.441 174.241 174.600 0.138 0.000 1.299 50 S CA -0.251 58.017 58.200 0.114 0.000 1.048 50 S CB 0.107 63.356 63.200 0.083 0.000 0.938 50 S HN 0.855 nan 8.310 nan 0.000 0.496 51 c N 4.599 123.283 118.600 0.141 0.000 2.609 51 c HA 0.629 5.198 4.570 -0.001 0.000 0.313 51 c C -0.929 173.184 174.090 0.038 0.000 1.175 51 c CA -1.082 55.319 56.329 0.120 0.000 1.434 51 c CB 1.472 44.122 42.510 0.232 0.000 2.005 51 c HN 0.948 nan 8.230 nan 0.000 0.471 52 D N 2.502 122.892 120.400 -0.016 0.000 2.340 52 D HA 0.429 5.068 4.640 -0.001 0.000 0.240 52 D C -0.479 175.761 176.300 -0.100 0.000 1.001 52 D CA -0.473 53.503 54.000 -0.040 0.000 0.888 52 D CB 1.061 41.848 40.800 -0.022 0.000 1.310 52 D HN 0.144 nan 8.370 nan 0.000 0.474 53 L N 0.660 121.823 121.223 -0.100 0.000 2.499 53 L HA 0.212 4.552 4.340 -0.001 0.000 0.281 53 L C 0.856 177.646 176.870 -0.133 0.000 1.234 53 L CA 0.673 55.433 54.840 -0.134 0.000 0.839 53 L CB 0.434 42.433 42.059 -0.100 0.000 1.104 53 L HN 0.608 nan 8.230 nan 0.000 0.500 54 S N 0.064 115.668 115.700 -0.160 0.000 2.618 54 S HA 0.475 4.944 4.470 -0.001 0.000 0.277 54 S C -0.081 174.438 174.600 -0.134 0.000 1.138 54 S CA -0.507 57.604 58.200 -0.149 0.000 0.844 54 S CB 1.531 64.617 63.200 -0.190 0.000 1.127 54 S HN 0.646 nan 8.310 nan 0.000 0.474 55 D N 0.107 120.439 120.400 -0.114 0.000 2.455 55 D HA 0.208 4.848 4.640 -0.001 0.000 0.228 55 D C -0.568 175.674 176.300 -0.096 0.000 1.070 55 D CA 0.110 54.053 54.000 -0.095 0.000 0.881 55 D CB 0.271 41.028 40.800 -0.072 0.000 1.087 55 D HN 0.526 nan 8.370 nan 0.000 0.498 56 D N 1.001 121.335 120.400 -0.111 0.000 2.225 56 D HA 0.225 4.864 4.640 -0.001 0.000 0.249 56 D C -0.026 176.191 176.300 -0.140 0.000 1.052 56 D CA -0.090 53.844 54.000 -0.110 0.000 0.909 56 D CB 1.711 42.446 40.800 -0.109 0.000 1.186 56 D HN -0.097 nan 8.370 nan 0.000 0.431 57 M N 2.461 121.997 119.600 -0.106 0.000 2.066 57 M HA 0.174 4.653 4.480 -0.001 0.000 0.264 57 M C -1.980 174.286 176.300 -0.057 0.000 0.886 57 M CA -1.704 53.539 55.300 -0.096 0.000 0.810 57 M CB 1.460 34.029 32.600 -0.052 0.000 1.451 57 M HN 0.246 nan 8.290 nan 0.000 0.373 58 P HA 0.006 nan 4.420 nan 0.000 0.213 58 P C 1.188 178.605 177.300 0.195 0.000 1.156 58 P CA 0.951 64.058 63.100 0.011 0.000 0.884 58 P CB 0.082 31.760 31.700 -0.036 0.000 0.774 59 W N 2.303 123.645 121.300 0.070 0.000 2.296 59 W HA -0.080 4.580 4.660 -0.001 0.000 0.296 59 W C 1.163 177.747 176.519 0.109 0.000 1.220 59 W CA 1.283 58.708 57.345 0.133 0.000 1.223 59 W CB -1.673 27.931 29.460 0.241 0.000 1.139 59 W HN 0.135 nan 8.180 nan 0.000 0.534 60 S N -2.742 113.126 115.700 0.279 0.000 2.596 60 S HA 0.817 5.286 4.470 -0.001 0.000 0.270 60 S C -0.761 173.901 174.600 0.104 0.000 1.155 60 S CA -0.839 57.467 58.200 0.175 0.000 0.827 60 S CB 2.234 65.540 63.200 0.177 0.000 1.130 60 S HN 0.147 nan 8.310 nan 0.000 0.467 61 A N -0.094 122.772 122.820 0.077 0.000 2.294 61 A HA 0.792 5.112 4.320 -0.001 0.000 0.330 61 A C -0.245 177.362 177.584 0.039 0.000 1.133 61 A CA -0.742 51.323 52.037 0.047 0.000 0.836 61 A CB 0.853 19.877 19.000 0.039 0.000 1.190 61 A HN 1.341 nan 8.150 nan 0.000 0.492 62 c N 3.128 121.741 118.600 0.021 0.000 2.298 62 c HA 0.688 5.257 4.570 -0.001 0.000 0.323 62 c C -1.377 172.719 174.090 0.010 0.000 1.284 62 c CA -1.389 54.949 56.329 0.015 0.000 1.577 62 c CB 0.779 43.289 42.510 0.000 0.000 2.249 62 c HN 0.728 nan 8.230 nan 0.000 0.497 63 P HA 0.151 nan 4.420 nan 0.000 0.256 63 P C 0.413 177.715 177.300 0.004 0.000 1.335 63 P CA 0.743 63.849 63.100 0.009 0.000 0.808 63 P CB -0.288 31.420 31.700 0.013 0.000 1.305 64 H N 1.132 120.203 119.070 0.001 0.000 2.523 64 H HA 0.408 4.963 4.556 -0.001 0.000 0.345 64 H C -1.549 173.776 175.328 -0.005 0.000 1.261 64 H CA -1.210 54.836 56.048 -0.003 0.000 1.343 64 H CB -0.518 29.240 29.762 -0.006 0.000 1.650 64 H HN -0.031 nan 8.280 nan 0.000 0.591 65 P HA 0.079 nan 4.420 nan 0.000 0.226 65 P C -0.133 177.160 177.300 -0.012 0.000 1.160 65 P CA 0.682 63.777 63.100 -0.008 0.000 0.837 65 P CB 0.713 32.410 31.700 -0.006 0.000 0.860 66 R N -0.153 120.339 120.500 -0.014 0.000 2.545 66 R HA 0.537 4.877 4.340 -0.001 0.000 0.289 66 R C -1.103 175.182 176.300 -0.025 0.000 1.327 66 R CA -0.491 55.597 56.100 -0.020 0.000 1.040 66 R CB -0.324 29.965 30.300 -0.018 0.000 1.176 66 R HN -0.145 nan 8.270 nan 0.000 0.518 67 c N 1.458 120.039 118.600 -0.032 0.000 2.335 67 c HA 0.576 5.145 4.570 -0.001 0.000 0.363 67 c C 0.666 174.718 174.090 -0.065 0.000 1.198 67 c CA -0.653 55.650 56.329 -0.043 0.000 2.279 67 c CB 1.615 44.100 42.510 -0.042 0.000 2.334 67 c HN 0.660 nan 8.230 nan 0.000 0.559 68 V N 3.480 123.341 119.914 -0.088 0.000 2.271 68 V HA 0.212 4.332 4.120 -0.001 0.000 0.259 68 V C -2.023 173.947 176.094 -0.206 0.000 1.030 68 V CA -0.997 61.229 62.300 -0.124 0.000 0.957 68 V CB 0.122 31.880 31.823 -0.108 0.000 1.186 68 V HN 0.777 nan 8.190 nan 0.000 0.471 69 P HA 0.178 nan 4.420 nan 0.000 0.266 69 P C -0.445 176.645 177.300 -0.349 0.000 1.195 69 P CA 0.187 63.134 63.100 -0.255 0.000 0.768 69 P CB 1.064 32.656 31.700 -0.180 0.000 0.838 70 R N 1.472 121.666 120.500 -0.510 0.000 2.771 70 R HA 0.577 4.916 4.340 -0.001 0.000 0.274 70 R C -0.106 175.936 176.300 -0.430 0.000 0.987 70 R CA -0.953 54.821 56.100 -0.544 0.000 0.908 70 R CB 2.676 32.431 30.300 -0.909 0.000 1.213 70 R HN 0.455 nan 8.270 nan 0.000 0.468 71 R N 1.653 121.990 120.500 -0.271 0.000 2.439 71 R HA 0.487 4.826 4.340 -0.001 0.000 0.310 71 R C -1.431 174.829 176.300 -0.067 0.000 0.955 71 R CA -0.407 55.585 56.100 -0.180 0.000 0.853 71 R CB 1.027 31.224 30.300 -0.172 0.000 1.171 71 R HN 0.712 nan 8.270 nan 0.000 0.449 72 c N 3.942 122.554 118.600 0.021 0.000 2.455 72 c HA 0.651 5.221 4.570 -0.001 0.000 0.320 72 c C -0.411 173.721 174.090 0.069 0.000 1.226 72 c CA -0.912 55.474 56.329 0.095 0.000 1.569 72 c CB 1.281 43.927 42.510 0.227 0.000 2.200 72 c HN 0.510 nan 8.230 nan 0.000 0.491 73 V N 4.133 124.083 119.914 0.059 0.000 2.495 73 V HA 0.622 4.741 4.120 -0.001 0.000 0.298 73 V C -0.204 175.924 176.094 0.057 0.000 1.031 73 V CA -0.379 61.934 62.300 0.021 0.000 0.871 73 V CB 1.554 33.391 31.823 0.023 0.000 0.988 73 V HN 0.893 nan 8.190 nan 0.000 0.432 74 I N 5.602 126.205 120.570 0.057 0.000 2.608 74 I HA 0.725 4.894 4.170 -0.001 0.000 0.295 74 I C -2.472 173.712 176.117 0.111 0.000 1.049 74 I CA -2.384 58.975 61.300 0.100 0.000 1.063 74 I CB 3.127 41.216 38.000 0.148 0.000 1.248 74 I HN 0.474 nan 8.210 nan 0.000 0.424 75 P HA 0.013 nan 4.420 nan 0.000 0.275 75 P C -0.284 177.058 177.300 0.072 0.000 1.270 75 P CA -0.323 62.838 63.100 0.102 0.000 0.791 75 P CB 0.509 32.248 31.700 0.065 0.000 1.089 76 C N 0.631 119.953 119.300 0.036 0.000 2.409 76 C HA 0.162 4.621 4.460 -0.001 0.000 0.399 76 C C 1.598 176.438 174.990 -0.250 0.000 1.505 76 C CA 1.044 59.995 59.018 -0.111 0.000 1.435 76 C CB -2.322 25.376 27.740 -0.071 0.000 2.462 76 C HN 0.691 nan 8.230 nan 0.000 0.619 77 Q N 3.524 123.020 119.800 -0.507 0.000 2.175 77 Q HA 0.355 4.695 4.340 -0.001 0.000 0.225 77 Q C 0.684 176.330 176.000 -0.589 0.000 0.837 77 Q CA 0.743 56.296 55.803 -0.416 0.000 1.032 77 Q CB -0.323 28.246 28.738 -0.281 0.000 1.137 77 Q HN 1.208 nan 8.270 nan 0.000 0.483 78 S N 1.164 116.430 115.700 -0.722 0.000 3.305 78 S HA -0.113 4.356 4.470 -0.001 0.000 0.392 78 S C -0.214 174.028 174.600 -0.596 0.000 0.833 78 S CA 0.220 58.076 58.200 -0.573 0.000 1.355 78 S CB -1.740 61.288 63.200 -0.286 0.000 1.105 78 S HN 0.660 nan 8.310 nan 0.000 0.614 79 F N 1.626 121.435 119.950 -0.235 0.000 2.529 79 F HA 0.538 5.064 4.527 -0.001 0.000 0.365 79 F C 0.893 176.340 175.800 -0.589 0.000 1.102 79 F CA -0.371 57.364 58.000 -0.441 0.000 1.271 79 F CB 0.577 39.188 39.000 -0.648 0.000 1.120 79 F HN 0.277 nan 8.300 nan 0.000 0.579 80 V N 3.854 123.599 119.914 -0.281 0.000 3.077 80 V HA 0.485 4.604 4.120 -0.001 0.000 0.299 80 V C -0.664 175.464 176.094 0.056 0.000 1.276 80 V CA -1.054 61.155 62.300 -0.152 0.000 0.993 80 V CB 2.283 34.060 31.823 -0.077 0.000 1.076 80 V HN 0.538 nan 8.190 nan 0.000 0.434 81 V N 3.642 123.664 119.914 0.181 0.000 3.230 81 V HA 0.126 4.245 4.120 -0.001 0.000 0.302 81 V C 1.181 177.341 176.094 0.110 0.000 1.158 81 V CA 1.459 63.880 62.300 0.202 0.000 1.279 81 V CB 0.652 32.563 31.823 0.147 0.000 0.983 81 V HN 1.546 nan 8.190 nan 0.000 0.506 82 T N 2.035 116.646 114.554 0.095 0.000 2.898 82 T HA -0.216 4.133 4.350 -0.001 0.000 0.464 82 T C -0.593 174.132 174.700 0.041 0.000 0.778 82 T CA 1.063 63.197 62.100 0.056 0.000 2.398 82 T CB -1.239 67.653 68.868 0.040 0.000 1.647 82 T HN 1.041 nan 8.240 nan 0.000 0.549 83 D N 2.532 122.959 120.400 0.045 0.000 2.616 83 D HA 0.529 5.168 4.640 -0.001 0.000 0.238 83 D C -0.842 175.457 176.300 -0.002 0.000 1.354 83 D CA -0.274 53.739 54.000 0.021 0.000 0.970 83 D CB 1.579 42.401 40.800 0.037 0.000 1.369 83 D HN 0.308 nan 8.370 nan 0.000 0.585 84 V N 3.945 123.821 119.914 -0.065 0.000 2.444 84 V HA 0.478 4.597 4.120 -0.001 0.000 0.294 84 V C -0.768 175.134 176.094 -0.321 0.000 1.022 84 V CA -0.871 61.316 62.300 -0.188 0.000 0.850 84 V CB 1.851 33.526 31.823 -0.247 0.000 0.992 84 V HN 0.493 nan 8.190 nan 0.000 0.426 85 D N 3.264 123.463 120.400 -0.335 0.000 2.362 85 D HA 0.460 5.100 4.640 -0.001 0.000 0.247 85 D C -1.067 174.877 176.300 -0.593 0.000 1.050 85 D CA -0.564 53.202 54.000 -0.390 0.000 0.839 85 D CB 1.376 42.011 40.800 -0.275 0.000 1.283 85 D HN 0.361 nan 8.370 nan 0.000 0.477 86 Y N 0.535 120.631 120.300 -0.339 0.000 2.308 86 Y HA 0.448 4.997 4.550 -0.001 0.000 0.329 86 Y C -0.165 175.380 175.900 -0.592 0.000 1.111 86 Y CA -0.728 57.189 58.100 -0.305 0.000 1.179 86 Y CB 0.948 39.306 38.460 -0.170 0.000 1.201 86 Y HN 0.193 nan 8.280 nan 0.000 0.483 87 F N 1.126 121.070 119.950 -0.009 0.000 2.469 87 F HA 0.603 5.130 4.527 -0.001 0.000 0.332 87 F C 0.342 176.000 175.800 -0.238 0.000 1.103 87 F CA -0.525 57.368 58.000 -0.179 0.000 0.979 87 F CB 2.072 40.916 39.000 -0.259 0.000 1.137 87 F HN 0.415 nan 8.300 nan 0.000 0.463 88 S N 1.910 117.470 115.700 -0.233 0.000 2.704 88 S HA 0.786 5.255 4.470 -0.001 0.000 0.296 88 S C -1.722 172.539 174.600 -0.565 0.000 1.138 88 S CA -0.495 57.557 58.200 -0.246 0.000 0.875 88 S CB 0.889 64.020 63.200 -0.115 0.000 1.151 88 S HN 0.322 nan 8.310 nan 0.000 0.500 89 F N 1.758 121.641 119.950 -0.112 0.000 2.499 89 F HA 0.465 4.992 4.527 0.001 0.000 0.333 89 F C 0.166 175.911 175.800 -0.091 0.000 1.138 89 F CA -0.441 57.457 58.000 -0.169 0.000 0.945 89 F CB 1.950 40.807 39.000 -0.239 0.000 1.181 89 F HN 0.525 nan 8.300 nan 0.000 0.435 90 Q N 6.173 126.009 119.800 0.060 0.000 2.278 90 Q HA 0.406 4.746 4.340 -0.001 0.000 0.257 90 Q C -2.553 173.490 176.000 0.073 0.000 0.928 90 Q CA -2.259 53.572 55.803 0.048 0.000 0.932 90 Q CB 1.749 30.495 28.738 0.014 0.000 1.221 90 Q HN 0.226 nan 8.270 nan 0.000 0.434 91 P HA -0.028 nan 4.420 nan 0.000 0.275 91 P C -0.238 177.092 177.300 0.051 0.000 1.228 91 P CA 0.049 63.184 63.100 0.058 0.000 0.786 91 P CB 0.830 32.555 31.700 0.042 0.000 0.927 92 D N 3.482 123.915 120.400 0.055 0.000 2.182 92 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 92 D C 0.376 176.696 176.300 0.034 0.000 0.986 92 D CA 1.144 55.172 54.000 0.048 0.000 0.847 92 D CB 0.256 41.086 40.800 0.050 0.000 0.942 92 D HN 0.543 nan 8.370 nan 0.000 0.467 93 R N 0.491 121.009 120.500 0.029 0.000 2.744 93 R HA 0.532 4.871 4.340 -0.001 0.000 0.279 93 R C -2.953 173.357 176.300 0.017 0.000 0.977 93 R CA -1.891 54.222 56.100 0.021 0.000 0.906 93 R CB 1.167 31.479 30.300 0.019 0.000 1.197 93 R HN -0.226 nan 8.270 nan 0.000 0.463 94 P HA 0.044 nan 4.420 nan 0.000 0.263 94 P C -0.821 176.484 177.300 0.009 0.000 1.195 94 P CA 0.128 63.234 63.100 0.009 0.000 0.762 94 P CB 0.734 32.437 31.700 0.006 0.000 0.799 95 L N 2.732 123.960 121.223 0.008 0.000 2.354 95 L HA 0.890 5.229 4.340 -0.001 0.000 0.269 95 L C 0.686 177.558 176.870 0.003 0.000 1.005 95 L CA -0.505 54.339 54.840 0.007 0.000 0.819 95 L CB 2.262 44.327 42.059 0.009 0.000 1.311 95 L HN 0.681 nan 8.230 nan 0.000 0.423 96 G N 0.520 109.321 108.800 0.001 0.000 2.350 96 G HA2 0.400 4.360 3.960 -0.001 0.000 0.304 96 G HA3 0.400 4.360 3.960 -0.001 0.000 0.304 96 G C -1.240 173.658 174.900 -0.003 0.000 1.421 96 G CA -0.345 44.754 45.100 -0.002 0.000 0.934 96 G HN 0.662 nan 8.290 nan 0.000 0.632 97 T N -1.410 113.140 114.554 -0.006 0.000 2.900 97 T HA 0.862 5.212 4.350 -0.001 0.000 0.303 97 T C -0.430 174.263 174.700 -0.012 0.000 1.142 97 T CA -0.957 61.139 62.100 -0.008 0.000 1.007 97 T CB 2.566 71.430 68.868 -0.008 0.000 1.156 97 T HN 0.734 nan 8.240 nan 0.000 0.490 98 R N 0.595 121.087 120.500 -0.012 0.000 2.888 98 R HA 0.794 5.133 4.340 -0.001 0.000 0.266 98 R C -1.628 174.661 176.300 -0.019 0.000 1.020 98 R CA -1.225 54.865 56.100 -0.016 0.000 0.963 98 R CB 2.051 32.344 30.300 -0.012 0.000 1.197 98 R HN 0.560 nan 8.270 nan 0.000 0.481 99 L N 1.523 122.729 121.223 -0.028 0.000 2.639 99 L HA 0.259 4.599 4.340 -0.001 0.000 0.264 99 L C -1.119 175.725 176.870 -0.044 0.000 0.948 99 L CA -0.330 54.488 54.840 -0.037 0.000 0.912 99 L CB 2.225 44.247 42.059 -0.060 0.000 1.294 99 L HN 0.782 nan 8.230 nan 0.000 0.412 100 T N 1.889 116.431 114.554 -0.020 0.000 2.782 100 T HA 0.579 4.929 4.350 -0.001 0.000 0.298 100 T C 0.306 174.999 174.700 -0.011 0.000 0.944 100 T CA -0.306 61.789 62.100 -0.009 0.000 1.001 100 T CB 0.732 69.608 68.868 0.014 0.000 0.932 100 T HN 0.620 nan 8.240 nan 0.000 0.524 101 V N 3.329 123.206 119.914 -0.061 0.000 2.407 101 V HA 0.634 4.753 4.120 -0.001 0.000 0.278 101 V C 0.542 176.667 176.094 0.052 0.000 1.037 101 V CA -0.865 61.374 62.300 -0.102 0.000 0.900 101 V CB 0.997 32.661 31.823 -0.266 0.000 0.983 101 V HN 0.910 nan 8.190 nan 0.000 0.459 102 T N 7.278 121.965 114.554 0.222 0.000 2.853 102 T HA 0.463 4.812 4.350 -0.001 0.000 0.317 102 T C 1.457 176.322 174.700 0.274 0.000 1.059 102 T CA -0.116 62.105 62.100 0.202 0.000 0.954 102 T CB 0.914 69.880 68.868 0.162 0.000 0.994 102 T HN 0.572 nan 8.240 nan 0.000 0.479 103 L N 2.214 123.559 121.223 0.203 0.000 2.040 103 L HA -0.306 4.033 4.340 -0.001 0.000 0.228 103 L C 3.100 180.191 176.870 0.369 0.000 1.092 103 L CA 2.357 57.329 54.840 0.221 0.000 0.805 103 L CB -1.662 40.443 42.059 0.076 0.000 0.905 103 L HN 0.739 nan 8.230 nan 0.000 0.443 104 T N -2.326 112.496 114.554 0.447 0.000 2.653 104 T HA -0.320 4.029 4.350 -0.001 0.000 0.268 104 T C 1.551 176.325 174.700 0.123 0.000 1.035 104 T CA 1.750 64.028 62.100 0.296 0.000 1.154 104 T CB -0.593 68.332 68.868 0.095 0.000 0.862 104 T HN 0.475 nan 8.240 nan 0.000 0.441 105 Q N 0.507 120.337 119.800 0.049 0.000 2.466 105 Q HA 0.069 4.408 4.340 -0.001 0.000 0.210 105 Q C 0.189 175.956 176.000 -0.388 0.000 0.961 105 Q CA 0.442 56.152 55.803 -0.154 0.000 0.953 105 Q CB 0.091 28.706 28.738 -0.205 0.000 1.011 105 Q HN 0.723 nan 8.270 nan 0.000 0.516 106 H N -0.109 119.000 119.070 0.065 0.000 2.825 106 H HA 0.187 4.742 4.556 -0.001 0.000 0.226 106 H C -0.857 174.501 175.328 0.050 0.000 1.414 106 H CA -0.262 55.810 56.048 0.040 0.000 1.198 106 H CB 0.508 30.286 29.762 0.026 0.000 2.013 106 H HN -0.020 nan 8.280 nan 0.000 0.530 107 V N -0.348 119.643 119.914 0.128 0.000 2.394 107 V HA 0.428 4.547 4.120 -0.001 0.000 0.282 107 V C 0.217 176.350 176.094 0.064 0.000 1.031 107 V CA -0.820 61.555 62.300 0.126 0.000 0.881 107 V CB 2.424 34.360 31.823 0.188 0.000 0.982 107 V HN 0.377 nan 8.190 nan 0.000 0.451 108 Q N 5.304 125.132 119.800 0.047 0.000 2.413 108 Q HA 0.519 4.858 4.340 -0.001 0.000 0.258 108 Q C -2.659 173.347 176.000 0.010 0.000 1.037 108 Q CA -1.817 53.990 55.803 0.007 0.000 0.764 108 Q CB 1.876 30.609 28.738 -0.008 0.000 1.217 108 Q HN 0.716 nan 8.270 nan 0.000 0.490 109 P HA 0.067 nan 4.420 nan 0.000 0.267 109 P C -2.536 174.775 177.300 0.017 0.000 1.200 109 P CA -0.666 62.446 63.100 0.019 0.000 0.772 109 P CB 0.076 31.773 31.700 -0.005 0.000 0.855 110 P HA 0.087 nan 4.420 nan 0.000 0.272 110 P C -0.549 176.780 177.300 0.048 0.000 1.240 110 P CA -0.045 63.078 63.100 0.040 0.000 0.791 110 P CB 0.708 32.442 31.700 0.056 0.000 0.978 111 E N 2.045 122.262 120.200 0.028 0.000 2.343 111 E HA 0.249 4.599 4.350 -0.001 0.000 0.269 111 E C -1.800 174.826 176.600 0.044 0.000 1.047 111 E CA -1.770 54.640 56.400 0.017 0.000 0.874 111 E CB -0.260 29.438 29.700 -0.005 0.000 1.033 111 E HN 0.422 nan 8.360 nan 0.000 0.409 112 P HA 0.073 nan 4.420 nan 0.000 0.274 112 P C -0.737 176.576 177.300 0.023 0.000 1.246 112 P CA -0.148 62.961 63.100 0.015 0.000 0.795 112 P CB 0.887 32.445 31.700 -0.237 0.000 1.006 113 R N -0.988 119.558 120.500 0.077 0.000 2.906 113 R HA 0.363 4.703 4.340 -0.001 0.000 0.258 113 R C -0.840 175.519 176.300 0.098 0.000 1.156 113 R CA -0.712 55.430 56.100 0.070 0.000 0.996 113 R CB -0.085 30.251 30.300 0.060 0.000 1.259 113 R HN 0.281 nan 8.270 nan 0.000 0.462 114 D N 0.588 121.031 120.400 0.072 0.000 2.686 114 D HA -0.169 4.470 4.640 -0.001 0.000 0.235 114 D C -0.581 175.774 176.300 0.091 0.000 1.160 114 D CA 0.849 54.890 54.000 0.068 0.000 0.645 114 D CB -0.430 40.402 40.800 0.053 0.000 1.039 114 D HN 0.347 nan 8.370 nan 0.000 0.423 115 L N 0.954 122.235 121.223 0.098 0.000 2.418 115 L HA 0.068 4.408 4.340 -0.001 0.000 0.274 115 L C 0.759 177.675 176.870 0.077 0.000 1.135 115 L CA 0.541 55.452 54.840 0.118 0.000 0.870 115 L CB 0.479 42.589 42.059 0.084 0.000 1.154 115 L HN 0.148 nan 8.230 nan 0.000 0.462 116 Q N 4.539 124.375 119.800 0.060 0.000 2.418 116 Q HA 0.629 4.968 4.340 -0.001 0.000 0.282 116 Q C -1.526 174.451 176.000 -0.040 0.000 1.044 116 Q CA -0.920 54.892 55.803 0.015 0.000 0.813 116 Q CB 2.378 31.125 28.738 0.014 0.000 1.428 116 Q HN 0.510 nan 8.270 nan 0.000 0.402 117 I N 2.057 122.576 120.570 -0.085 0.000 2.418 117 I HA 0.350 4.520 4.170 -0.001 0.000 0.287 117 I C -0.924 175.150 176.117 -0.073 0.000 1.008 117 I CA -0.822 60.376 61.300 -0.170 0.000 1.104 117 I CB 2.249 39.963 38.000 -0.477 0.000 1.264 117 I HN 0.651 nan 8.210 nan 0.000 0.438 118 S N 3.620 119.291 115.700 -0.049 0.000 2.433 118 S HA 0.368 4.837 4.470 -0.001 0.000 0.310 118 S C 0.125 174.728 174.600 0.004 0.000 1.097 118 S CA -0.669 57.525 58.200 -0.011 0.000 1.103 118 S CB 1.459 64.639 63.200 -0.033 0.000 0.992 118 S HN 0.730 nan 8.310 nan 0.000 0.469 119 T N -0.148 114.432 114.554 0.043 0.000 2.909 119 T HA 0.471 4.821 4.350 -0.001 0.000 0.289 119 T C -0.815 173.807 174.700 -0.130 0.000 1.005 119 T CA -0.535 61.519 62.100 -0.077 0.000 1.084 119 T CB 1.037 69.922 68.868 0.030 0.000 0.975 119 T HN 0.493 nan 8.240 nan 0.000 0.509 120 D N 2.644 122.912 120.400 -0.220 0.000 2.472 120 D HA 0.135 4.774 4.640 -0.001 0.000 0.248 120 D C -0.705 175.534 176.300 -0.100 0.000 1.271 120 D CA -0.163 53.769 54.000 -0.113 0.000 0.888 120 D CB -0.003 40.752 40.800 -0.075 0.000 1.337 120 D HN 0.617 nan 8.370 nan 0.000 0.526 121 Q N 2.846 122.569 119.800 -0.128 0.000 2.474 121 Q HA -0.204 4.135 4.340 -0.001 0.000 0.282 121 Q C -0.098 175.748 176.000 -0.256 0.000 1.323 121 Q CA 1.346 57.078 55.803 -0.119 0.000 0.820 121 Q CB -0.898 27.822 28.738 -0.030 0.000 0.914 121 Q HN 0.938 nan 8.270 nan 0.000 0.304 122 D N 0.079 120.275 120.400 -0.340 0.000 2.782 122 D HA -0.273 4.367 4.640 -0.001 0.000 0.231 122 D C -0.704 175.140 176.300 -0.761 0.000 1.163 122 D CA 1.527 55.265 54.000 -0.437 0.000 0.680 122 D CB -0.894 39.731 40.800 -0.292 0.000 1.062 122 D HN 0.647 nan 8.370 nan 0.000 0.425 123 H N -1.113 117.554 119.070 -0.672 0.000 2.974 123 H HA 0.526 5.081 4.556 -0.001 0.000 0.366 123 H C -0.727 174.069 175.328 -0.886 0.000 1.155 123 H CA -0.669 55.071 56.048 -0.513 0.000 1.186 123 H CB 1.066 30.679 29.762 -0.249 0.000 1.799 123 H HN -0.014 nan 8.280 nan 0.000 0.541 124 F N 0.917 120.900 119.950 0.055 0.000 2.539 124 F HA 0.440 4.966 4.527 -0.000 0.000 0.328 124 F C 0.483 176.187 175.800 -0.160 0.000 1.148 124 F CA -0.895 57.039 58.000 -0.109 0.000 0.940 124 F CB 1.323 40.170 39.000 -0.254 0.000 1.194 124 F HN 0.336 nan 8.300 nan 0.000 0.438 125 L N 3.779 124.981 121.223 -0.034 0.000 2.261 125 L HA 0.849 5.189 4.340 -0.001 0.000 0.289 125 L C -0.208 176.597 176.870 -0.109 0.000 1.059 125 L CA -0.876 53.914 54.840 -0.082 0.000 0.816 125 L CB 0.088 42.089 42.059 -0.096 0.000 1.191 125 L HN 0.840 nan 8.230 nan 0.000 0.431 126 L N 2.746 123.907 121.223 -0.103 0.000 2.265 126 L HA 0.834 5.173 4.340 -0.001 0.000 0.288 126 L C 0.645 177.486 176.870 -0.049 0.000 1.058 126 L CA -0.338 54.475 54.840 -0.046 0.000 0.809 126 L CB -0.062 42.029 42.059 0.053 0.000 1.179 126 L HN 0.870 nan 8.230 nan 0.000 0.429 127 T N 1.348 115.878 114.554 -0.040 0.000 2.908 127 T HA 0.853 5.203 4.350 -0.001 0.000 0.290 127 T C -0.628 174.102 174.700 0.049 0.000 1.034 127 T CA -0.127 61.858 62.100 -0.193 0.000 1.010 127 T CB 1.501 70.264 68.868 -0.176 0.000 1.068 127 T HN 1.506 nan 8.240 nan 0.000 0.481 128 W N 0.033 121.239 121.300 -0.155 0.000 2.989 128 W HA 0.692 5.352 4.660 0.000 0.000 0.344 128 W C -1.165 175.256 176.519 -0.164 0.000 1.233 128 W CA -1.026 56.226 57.345 -0.156 0.000 1.187 128 W CB 0.268 29.609 29.460 -0.198 0.000 1.443 128 W HN 0.855 nan 8.180 nan 0.000 0.573 129 S N 0.198 116.016 115.700 0.197 0.000 2.704 129 S HA 0.902 5.372 4.470 -0.001 0.000 0.296 129 S C -1.766 172.955 174.600 0.201 0.000 1.138 129 S CA -0.915 57.351 58.200 0.112 0.000 0.875 129 S CB 1.879 65.111 63.200 0.054 0.000 1.151 129 S HN 1.055 nan 8.310 nan 0.000 0.500 130 V N 0.712 120.730 119.914 0.173 0.000 2.668 130 V HA 0.718 4.838 4.120 -0.001 0.000 0.304 130 V C -0.187 175.985 176.094 0.129 0.000 1.071 130 V CA -0.603 61.810 62.300 0.189 0.000 0.894 130 V CB 1.575 33.580 31.823 0.303 0.000 1.008 130 V HN 1.279 nan 8.190 nan 0.000 0.425 131 A N 4.879 127.757 122.820 0.097 0.000 2.437 131 A HA 0.537 4.856 4.320 -0.001 0.000 0.303 131 A C 0.828 178.453 177.584 0.069 0.000 1.324 131 A CA -0.043 52.035 52.037 0.069 0.000 0.983 131 A CB 0.062 19.092 19.000 0.050 0.000 1.142 131 A HN 0.928 nan 8.150 nan 0.000 0.541 132 L N 2.393 123.659 121.223 0.071 0.000 2.049 132 L HA 0.258 4.597 4.340 -0.001 0.000 0.203 132 L C 1.513 178.410 176.870 0.047 0.000 1.074 132 L CA 1.697 56.579 54.840 0.070 0.000 0.749 132 L CB 0.030 42.135 42.059 0.076 0.000 0.907 132 L HN 0.827 nan 8.230 nan 0.000 0.439 133 G N -3.069 105.750 108.800 0.032 0.000 2.474 133 G HA2 0.205 4.164 3.960 -0.001 0.000 0.234 133 G HA3 0.205 4.164 3.960 -0.001 0.000 0.234 133 G C -0.394 174.510 174.900 0.006 0.000 1.204 133 G CA 0.355 45.463 45.100 0.014 0.000 0.939 133 G HN -0.057 nan 8.290 nan 0.000 0.491 134 S N -0.476 115.221 115.700 -0.006 0.000 3.386 134 S HA 0.482 4.951 4.470 -0.001 0.000 0.181 134 S C -1.936 172.651 174.600 -0.021 0.000 0.763 134 S CA 0.667 58.861 58.200 -0.009 0.000 0.847 134 S CB -0.108 63.087 63.200 -0.008 0.000 0.980 134 S HN 0.643 nan 8.310 nan 0.000 0.676 135 P HA 0.305 nan 4.420 nan 0.000 0.276 135 P C -1.306 175.943 177.300 -0.085 0.000 1.235 135 P CA 0.021 63.095 63.100 -0.044 0.000 0.772 135 P CB 0.338 32.016 31.700 -0.036 0.000 0.871 136 Q N 1.484 121.215 119.800 -0.115 0.000 3.019 136 Q HA -0.033 4.307 4.340 -0.001 0.000 0.318 136 Q C -0.101 175.652 176.000 -0.413 0.000 1.279 136 Q CA 0.853 56.520 55.803 -0.227 0.000 1.120 136 Q CB -1.572 27.029 28.738 -0.228 0.000 1.252 136 Q HN 0.264 nan 8.270 nan 0.000 0.474 137 S N 3.297 118.875 115.700 -0.203 0.000 2.700 137 S HA 0.046 4.515 4.470 -0.001 0.000 0.321 137 S C 0.576 175.149 174.600 -0.046 0.000 1.161 137 S CA -0.596 57.540 58.200 -0.106 0.000 1.078 137 S CB 0.109 63.314 63.200 0.009 0.000 1.302 137 S HN 0.495 nan 8.310 nan 0.000 0.540 138 H N 1.489 120.623 119.070 0.106 0.000 2.557 138 H HA -0.106 4.450 4.556 -0.001 0.000 0.287 138 H C 1.661 177.046 175.328 0.095 0.000 1.043 138 H CA 0.433 56.529 56.048 0.080 0.000 1.226 138 H CB -0.024 29.767 29.762 0.050 0.000 1.361 138 H HN 0.796 nan 8.280 nan 0.000 0.592 139 W N 1.232 122.581 121.300 0.081 0.000 2.332 139 W HA -0.144 4.516 4.660 -0.001 0.000 0.321 139 W C -0.092 176.450 176.519 0.039 0.000 1.219 139 W CA 0.750 58.125 57.345 0.050 0.000 1.277 139 W CB -0.421 29.054 29.460 0.024 0.000 1.161 139 W HN 0.057 nan 8.180 nan 0.000 0.476 140 L N 1.583 122.974 121.223 0.279 0.000 2.319 140 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 140 L C 0.257 177.190 176.870 0.106 0.000 1.005 140 L CA 0.041 54.973 54.840 0.154 0.000 0.828 140 L CB 0.906 43.134 42.059 0.282 0.000 1.227 140 L HN 0.079 nan 8.230 nan 0.000 0.415 141 S N 5.673 121.405 115.700 0.052 0.000 2.578 141 S HA 0.700 5.169 4.470 -0.001 0.000 0.301 141 S C -1.728 172.897 174.600 0.041 0.000 1.091 141 S CA -1.620 56.616 58.200 0.060 0.000 1.032 141 S CB 0.808 64.042 63.200 0.057 0.000 1.064 141 S HN 0.551 nan 8.310 nan 0.000 0.508 142 P HA -0.113 nan 4.420 nan 0.000 0.218 142 P C 1.217 178.530 177.300 0.021 0.000 1.146 142 P CA 1.678 64.814 63.100 0.059 0.000 0.813 142 P CB -0.225 31.524 31.700 0.082 0.000 0.778 143 G N -0.730 108.076 108.800 0.010 0.000 3.061 143 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.208 143 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.208 143 G C 1.042 175.920 174.900 -0.037 0.000 1.175 143 G CA 0.085 45.179 45.100 -0.011 0.000 0.812 143 G HN 0.205 nan 8.290 nan 0.000 0.523 144 D N -0.560 119.812 120.400 -0.046 0.000 2.423 144 D HA 0.104 4.744 4.640 -0.001 0.000 0.208 144 D C 0.551 176.792 176.300 -0.097 0.000 1.068 144 D CA -0.083 53.877 54.000 -0.067 0.000 0.860 144 D CB 0.757 41.521 40.800 -0.061 0.000 0.992 144 D HN 0.051 nan 8.370 nan 0.000 0.504 145 L N 1.024 122.167 121.223 -0.133 0.000 2.416 145 L HA 0.456 4.795 4.340 -0.001 0.000 0.262 145 L C 0.360 177.002 176.870 -0.380 0.000 1.093 145 L CA -0.058 54.621 54.840 -0.268 0.000 0.801 145 L CB 1.024 42.875 42.059 -0.346 0.000 1.191 145 L HN -0.095 nan 8.230 nan 0.000 0.459 146 E N 0.167 120.064 120.200 -0.504 0.000 2.356 146 E HA 0.537 4.887 4.350 -0.001 0.000 0.275 146 E C -1.869 174.417 176.600 -0.522 0.000 0.904 146 E CA -0.511 55.657 56.400 -0.388 0.000 0.757 146 E CB 1.839 31.445 29.700 -0.156 0.000 1.232 146 E HN 0.243 nan 8.360 nan 0.000 0.442 147 F N 1.644 121.675 119.950 0.134 0.000 2.495 147 F HA 0.348 4.874 4.527 -0.001 0.000 0.327 147 F C 0.075 175.925 175.800 0.083 0.000 1.103 147 F CA -0.721 57.354 58.000 0.126 0.000 0.949 147 F CB 1.841 41.044 39.000 0.339 0.000 1.142 147 F HN 0.337 nan 8.300 nan 0.000 0.457 148 E N 3.015 123.336 120.200 0.201 0.000 2.145 148 E HA 0.481 4.830 4.350 -0.001 0.000 0.262 148 E C -1.747 174.920 176.600 0.112 0.000 0.883 148 E CA -0.545 55.944 56.400 0.148 0.000 0.748 148 E CB 1.899 31.664 29.700 0.107 0.000 1.140 148 E HN 0.548 nan 8.360 nan 0.000 0.417 149 V N 5.120 125.115 119.914 0.136 0.000 2.483 149 V HA 0.552 4.672 4.120 -0.001 0.000 0.295 149 V C -0.926 175.327 176.094 0.265 0.000 1.035 149 V CA -0.305 62.064 62.300 0.115 0.000 0.896 149 V CB 1.622 33.492 31.823 0.080 0.000 0.986 149 V HN 0.474 nan 8.190 nan 0.000 0.447 150 V N 7.445 127.533 119.914 0.289 0.000 2.769 150 V HA 0.692 4.811 4.120 -0.001 0.000 0.312 150 V C -0.855 175.611 176.094 0.620 0.000 1.061 150 V CA -0.593 61.931 62.300 0.374 0.000 0.931 150 V CB 1.550 33.508 31.823 0.225 0.000 1.010 150 V HN 1.043 nan 8.190 nan 0.000 0.433 151 Y N 1.864 122.424 120.300 0.432 0.000 2.571 151 Y HA 0.901 5.451 4.550 -0.001 0.000 0.341 151 Y C -0.662 175.371 175.900 0.220 0.000 1.076 151 Y CA -1.502 56.849 58.100 0.419 0.000 1.029 151 Y CB 1.660 40.358 38.460 0.397 0.000 1.308 151 Y HN 0.769 nan 8.280 nan 0.000 0.461 152 K N 0.565 121.020 120.400 0.091 0.000 2.491 152 K HA 0.738 5.057 4.320 -0.001 0.000 0.275 152 K C -1.605 174.764 176.600 -0.386 0.000 0.982 152 K CA -1.414 54.739 56.287 -0.223 0.000 0.794 152 K CB 1.346 33.476 32.500 -0.616 0.000 1.488 152 K HN 0.699 nan 8.250 nan 0.000 0.360 153 R N 0.024 120.145 120.500 -0.632 0.000 2.691 153 R HA 0.408 4.748 4.340 -0.001 0.000 0.259 153 R C -0.267 175.716 176.300 -0.528 0.000 1.048 153 R CA -0.874 54.760 56.100 -0.776 0.000 1.086 153 R CB 0.761 30.610 30.300 -0.753 0.000 1.166 153 R HN 0.506 nan 8.270 nan 0.000 0.526 154 L N 2.417 123.381 121.223 -0.432 0.000 2.650 154 L HA 0.012 4.351 4.340 -0.001 0.000 0.239 154 L C -0.171 176.539 176.870 -0.266 0.000 1.412 154 L CA 0.769 55.426 54.840 -0.306 0.000 1.219 154 L CB -0.498 41.423 42.059 -0.231 0.000 1.534 154 L HN 0.740 nan 8.230 nan 0.000 0.430 155 Q N -1.220 118.404 119.800 -0.293 0.000 2.024 155 Q HA 0.119 4.458 4.340 -0.001 0.000 0.155 155 Q C -0.284 175.580 176.000 -0.227 0.000 0.584 155 Q CA -0.530 55.140 55.803 -0.221 0.000 0.855 155 Q CB 0.346 28.967 28.738 -0.194 0.000 1.073 155 Q HN 0.363 nan 8.270 nan 0.000 0.313 156 D N 2.055 122.296 120.400 -0.266 0.000 2.362 156 D HA 0.169 4.808 4.640 -0.001 0.000 0.238 156 D C -0.265 175.841 176.300 -0.323 0.000 1.212 156 D CA 0.305 54.156 54.000 -0.249 0.000 0.902 156 D CB 0.621 41.277 40.800 -0.239 0.000 1.180 156 D HN 0.147 nan 8.370 nan 0.000 0.445 157 S N -0.502 115.056 115.700 -0.237 0.000 2.616 157 S HA 0.187 4.657 4.470 -0.001 0.000 0.277 157 S C 0.261 174.742 174.600 -0.198 0.000 1.234 157 S CA -0.911 57.162 58.200 -0.211 0.000 1.028 157 S CB 0.654 63.805 63.200 -0.081 0.000 0.988 157 S HN 0.585 nan 8.310 nan 0.000 0.522 158 W N 0.702 121.928 121.300 -0.124 0.000 2.538 158 W HA 0.018 4.676 4.660 -0.002 0.000 0.254 158 W C 1.718 178.166 176.519 -0.119 0.000 1.249 158 W CA 0.406 57.662 57.345 -0.147 0.000 1.253 158 W CB -0.460 28.864 29.460 -0.226 0.000 1.130 158 W HN 0.755 nan 8.180 nan 0.000 0.618 159 E N 0.234 120.493 120.200 0.097 0.000 2.267 159 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 159 E C 1.449 178.065 176.600 0.027 0.000 0.998 159 E CA 1.415 57.845 56.400 0.050 0.000 0.830 159 E CB -0.394 29.318 29.700 0.019 0.000 0.751 159 E HN 0.266 nan 8.360 nan 0.000 0.491 160 D N 0.279 120.680 120.400 0.002 0.000 2.312 160 D HA -0.030 4.609 4.640 -0.001 0.000 0.211 160 D C 0.333 176.633 176.300 -0.000 0.000 0.964 160 D CA 0.893 54.881 54.000 -0.020 0.000 0.877 160 D CB -0.181 40.585 40.800 -0.057 0.000 0.924 160 D HN 0.141 nan 8.370 nan 0.000 0.515 161 A N 0.970 123.818 122.820 0.048 0.000 1.896 161 A HA -0.120 4.199 4.320 -0.001 0.000 0.250 161 A C 0.806 178.403 177.584 0.023 0.000 1.254 161 A CA 0.706 52.793 52.037 0.084 0.000 0.757 161 A CB -1.444 17.614 19.000 0.098 0.000 1.154 161 A HN 0.309 nan 8.150 nan 0.000 0.306 162 A N 2.180 124.947 122.820 -0.089 0.000 2.797 162 A HA 0.483 4.803 4.320 -0.001 0.000 0.296 162 A C 0.524 178.022 177.584 -0.144 0.000 1.580 162 A CA 0.244 52.145 52.037 -0.228 0.000 1.277 162 A CB -0.878 17.758 19.000 -0.607 0.000 1.101 162 A HN 1.781 nan 8.150 nan 0.000 0.562 163 I N 0.269 120.882 120.570 0.071 0.000 2.834 163 I HA 0.811 4.981 4.170 -0.001 0.000 0.305 163 I C -0.371 175.914 176.117 0.280 0.000 1.008 163 I CA -1.080 60.334 61.300 0.190 0.000 1.273 163 I CB 0.710 38.809 38.000 0.164 0.000 1.432 163 I HN 0.365 nan 8.210 nan 0.000 0.557 164 L N 3.425 124.821 121.223 0.289 0.000 2.582 164 L HA 0.761 5.100 4.340 -0.001 0.000 0.257 164 L C -1.681 175.323 176.870 0.223 0.000 0.974 164 L CA -0.276 54.724 54.840 0.267 0.000 0.851 164 L CB 1.889 44.116 42.059 0.281 0.000 1.424 164 L HN 0.713 nan 8.230 nan 0.000 0.412 165 L N 1.603 122.948 121.223 0.203 0.000 2.303 165 L HA 0.944 5.283 4.340 -0.001 0.000 0.256 165 L C -0.473 176.538 176.870 0.235 0.000 1.034 165 L CA -0.389 54.577 54.840 0.211 0.000 0.832 165 L CB 2.114 44.268 42.059 0.158 0.000 1.403 165 L HN 0.605 nan 8.230 nan 0.000 0.419 166 S N -0.803 115.070 115.700 0.289 0.000 2.552 166 S HA 0.325 4.794 4.470 -0.001 0.000 0.272 166 S C -0.416 174.365 174.600 0.300 0.000 1.150 166 S CA -0.426 57.948 58.200 0.290 0.000 0.849 166 S CB 1.113 64.528 63.200 0.358 0.000 1.113 166 S HN 0.749 nan 8.310 nan 0.000 0.458 167 N N 1.165 119.987 118.700 0.203 0.000 2.254 167 N HA 0.182 4.921 4.740 -0.001 0.000 0.190 167 N C 0.014 175.647 175.510 0.204 0.000 1.107 167 N CA 0.335 53.469 53.050 0.140 0.000 0.869 167 N CB 0.504 39.034 38.487 0.072 0.000 0.983 167 N HN 0.439 nan 8.380 nan 0.000 0.487 168 T N -0.456 114.240 114.554 0.237 0.000 2.924 168 T HA 0.347 4.697 4.350 -0.001 0.000 0.291 168 T C -0.255 174.489 174.700 0.074 0.000 1.045 168 T CA -0.729 61.460 62.100 0.148 0.000 1.015 168 T CB 1.463 70.330 68.868 -0.002 0.000 1.103 168 T HN 0.199 nan 8.240 nan 0.000 0.496 169 S N 1.449 117.000 115.700 -0.249 0.000 4.085 169 S HA 0.344 4.814 4.470 -0.001 0.000 0.189 169 S C -0.100 173.581 174.600 -1.531 0.000 1.392 169 S CA -0.592 56.908 58.200 -1.166 0.000 0.972 169 S CB -0.697 61.914 63.200 -0.981 0.000 1.482 169 S HN 0.735 nan 8.310 nan 0.000 0.446 170 Q N 0.259 119.332 119.800 -1.212 0.000 2.574 170 Q HA 0.576 4.916 4.340 -0.001 0.000 0.265 170 Q C -2.222 173.591 176.000 -0.311 0.000 0.975 170 Q CA -0.544 54.771 55.803 -0.813 0.000 0.923 170 Q CB 1.230 29.692 28.738 -0.459 0.000 1.518 170 Q HN 0.629 nan 8.270 nan 0.000 0.401 171 A N 1.451 124.189 122.820 -0.137 0.000 2.475 171 A HA 0.933 5.253 4.320 -0.001 0.000 0.301 171 A C -0.825 176.732 177.584 -0.045 0.000 1.059 171 A CA 0.107 52.153 52.037 0.015 0.000 0.710 171 A CB 1.985 21.087 19.000 0.170 0.000 1.288 171 A HN 0.844 nan 8.150 nan 0.000 0.408 172 T N 2.017 116.545 114.554 -0.044 0.000 2.947 172 T HA 0.579 4.928 4.350 -0.001 0.000 0.337 172 T C -0.295 174.379 174.700 -0.043 0.000 1.139 172 T CA -0.182 61.893 62.100 -0.041 0.000 0.992 172 T CB -0.441 68.403 68.868 -0.040 0.000 1.043 172 T HN 0.533 nan 8.240 nan 0.000 0.498 173 L N 3.363 124.557 121.223 -0.048 0.000 2.290 173 L HA 0.680 5.020 4.340 -0.001 0.000 0.284 173 L C 0.896 177.915 176.870 0.248 0.000 1.078 173 L CA -0.454 54.331 54.840 -0.092 0.000 0.815 173 L CB 1.411 43.388 42.059 -0.137 0.000 1.162 173 L HN 0.784 nan 8.230 nan 0.000 0.435 174 G N 2.564 111.603 108.800 0.397 0.000 3.022 174 G HA2 0.438 4.398 3.960 -0.001 0.000 0.284 174 G HA3 0.438 4.398 3.960 -0.001 0.000 0.284 174 G C -2.265 172.801 174.900 0.278 0.000 1.375 174 G CA -0.593 44.735 45.100 0.380 0.000 0.902 174 G HN 0.374 nan 8.290 nan 0.000 0.538 175 P HA -0.149 nan 4.420 nan 0.000 0.218 175 P C 0.639 177.972 177.300 0.055 0.000 1.146 175 P CA 1.462 64.601 63.100 0.064 0.000 0.820 175 P CB 0.181 31.874 31.700 -0.012 0.000 0.778 176 E N -1.871 118.337 120.200 0.013 0.000 2.476 176 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 176 E C 1.477 177.938 176.600 -0.231 0.000 1.064 176 E CA 0.462 56.795 56.400 -0.111 0.000 0.866 176 E CB -0.528 29.069 29.700 -0.172 0.000 0.952 176 E HN 0.496 nan 8.360 nan 0.000 0.492 177 H N -0.298 118.841 119.070 0.115 0.000 2.143 177 H HA 0.284 4.840 4.556 -0.001 0.000 0.238 177 H C 0.598 176.019 175.328 0.154 0.000 0.914 177 H CA -0.118 56.035 56.048 0.174 0.000 1.154 177 H CB 0.196 30.009 29.762 0.084 0.000 1.359 177 H HN 0.037 nan 8.280 nan 0.000 0.493 178 L N 2.864 124.161 121.223 0.124 0.000 2.439 178 L HA 0.287 4.626 4.340 -0.001 0.000 0.261 178 L C 0.533 177.467 176.870 0.106 0.000 1.153 178 L CA -0.495 54.244 54.840 -0.168 0.000 0.808 178 L CB 0.604 42.300 42.059 -0.605 0.000 1.126 178 L HN 0.190 nan 8.230 nan 0.000 0.460 179 M N 1.235 121.007 119.600 0.286 0.000 2.227 179 M HA 0.384 4.863 4.480 -0.001 0.000 0.335 179 M C -1.910 174.512 176.300 0.203 0.000 1.053 179 M CA -1.733 53.698 55.300 0.219 0.000 0.973 179 M CB 1.758 34.473 32.600 0.191 0.000 1.623 179 M HN 0.222 nan 8.290 nan 0.000 0.434 180 P HA -0.278 nan 4.420 nan 0.000 0.222 180 P C 0.510 177.870 177.300 0.101 0.000 1.143 180 P CA 2.398 65.564 63.100 0.109 0.000 0.803 180 P CB -0.157 31.590 31.700 0.077 0.000 0.746 181 S N -3.775 111.986 115.700 0.102 0.000 2.775 181 S HA 0.444 4.913 4.470 -0.001 0.000 0.227 181 S C 0.691 175.309 174.600 0.030 0.000 0.845 181 S CA 0.228 58.468 58.200 0.068 0.000 1.407 181 S CB -0.319 62.919 63.200 0.065 0.000 1.259 181 S HN 0.423 nan 8.310 nan 0.000 0.612 182 S N 0.858 116.582 115.700 0.040 0.000 2.578 182 S HA 0.721 5.190 4.470 -0.001 0.000 0.283 182 S C 0.218 174.717 174.600 -0.168 0.000 1.195 182 S CA -0.351 57.791 58.200 -0.097 0.000 1.050 182 S CB 0.389 63.469 63.200 -0.199 0.000 1.012 182 S HN 0.167 nan 8.310 nan 0.000 0.511 183 T N 3.453 117.834 114.554 -0.290 0.000 2.749 183 T HA 0.464 4.813 4.350 -0.001 0.000 0.295 183 T C -0.813 173.562 174.700 -0.541 0.000 0.936 183 T CA 0.389 62.291 62.100 -0.330 0.000 1.060 183 T CB -0.288 68.436 68.868 -0.240 0.000 0.904 183 T HN 0.447 nan 8.240 nan 0.000 0.500 184 Y N 1.665 121.468 120.300 -0.828 0.000 2.458 184 Y HA 0.653 5.202 4.550 -0.000 0.000 0.322 184 Y C 0.271 175.700 175.900 -0.785 0.000 1.259 184 Y CA -0.810 56.716 58.100 -0.956 0.000 1.302 184 Y CB 1.265 38.819 38.460 -1.509 0.000 1.314 184 Y HN 0.280 nan 8.280 nan 0.000 0.509 185 V N 0.746 120.511 119.914 -0.248 0.000 2.851 185 V HA 0.837 4.957 4.120 -0.001 0.000 0.307 185 V C -1.067 175.311 176.094 0.474 0.000 1.129 185 V CA -0.897 61.485 62.300 0.138 0.000 0.932 185 V CB 1.633 33.467 31.823 0.018 0.000 1.024 185 V HN 0.855 nan 8.190 nan 0.000 0.426 186 A N 4.635 127.869 122.820 0.690 0.000 2.572 186 A HA 1.040 5.360 4.320 -0.001 0.000 0.295 186 A C -0.842 176.980 177.584 0.397 0.000 1.072 186 A CA -0.823 51.612 52.037 0.663 0.000 0.691 186 A CB 2.247 21.633 19.000 0.643 0.000 1.291 186 A HN 1.042 nan 8.150 nan 0.000 0.404 187 R N -0.278 120.359 120.500 0.228 0.000 2.799 187 R HA 0.883 5.222 4.340 -0.001 0.000 0.270 187 R C -1.665 174.618 176.300 -0.029 0.000 1.010 187 R CA -0.837 55.281 56.100 0.029 0.000 0.916 187 R CB 1.682 31.901 30.300 -0.135 0.000 1.228 187 R HN 0.473 nan 8.270 nan 0.000 0.469 188 V N 0.366 120.204 119.914 -0.127 0.000 2.876 188 V HA 0.639 4.758 4.120 -0.001 0.000 0.312 188 V C -0.554 175.460 176.094 -0.133 0.000 1.085 188 V CA -0.951 61.190 62.300 -0.265 0.000 0.945 188 V CB 1.930 33.242 31.823 -0.852 0.000 1.017 188 V HN 0.755 nan 8.190 nan 0.000 0.428 189 R N 0.802 121.252 120.500 -0.083 0.000 2.750 189 R HA 0.695 5.035 4.340 -0.001 0.000 0.281 189 R C -1.002 175.295 176.300 -0.004 0.000 0.972 189 R CA -0.399 55.631 56.100 -0.116 0.000 0.912 189 R CB 2.160 32.292 30.300 -0.279 0.000 1.187 189 R HN 0.806 nan 8.270 nan 0.000 0.464 190 T N 3.778 118.329 114.554 -0.005 0.000 2.743 190 T HA 0.412 4.761 4.350 -0.001 0.000 0.292 190 T C -0.034 174.615 174.700 -0.086 0.000 0.972 190 T CA -0.512 61.616 62.100 0.047 0.000 0.967 190 T CB 0.768 69.705 68.868 0.114 0.000 0.926 190 T HN 0.405 nan 8.240 nan 0.000 0.459 191 R N 1.628 122.048 120.500 -0.133 0.000 2.602 191 R HA 0.593 4.932 4.340 -0.001 0.000 0.237 191 R C -0.833 175.379 176.300 -0.146 0.000 1.219 191 R CA -1.075 54.951 56.100 -0.124 0.000 1.121 191 R CB 0.531 30.777 30.300 -0.090 0.000 1.408 191 R HN 0.237 nan 8.270 nan 0.000 0.559 192 L N 1.576 122.736 121.223 -0.106 0.000 2.294 192 L HA 0.373 4.712 4.340 -0.001 0.000 0.283 192 L C -0.032 176.785 176.870 -0.088 0.000 1.015 192 L CA -0.437 54.346 54.840 -0.095 0.000 0.831 192 L CB 0.762 42.781 42.059 -0.066 0.000 1.217 192 L HN 0.748 nan 8.230 nan 0.000 0.420 193 A N 7.484 130.243 122.820 -0.101 0.000 2.507 193 A HA 0.373 4.692 4.320 -0.001 0.000 0.235 193 A C -1.113 176.437 177.584 -0.057 0.000 1.070 193 A CA -0.574 51.417 52.037 -0.076 0.000 0.768 193 A CB -0.370 18.584 19.000 -0.078 0.000 1.011 193 A HN 0.707 nan 8.150 nan 0.000 0.502 194 P HA -0.159 nan 4.420 nan 0.000 0.216 194 P C 0.951 178.225 177.300 -0.042 0.000 1.154 194 P CA 1.873 64.952 63.100 -0.036 0.000 0.865 194 P CB -0.338 31.348 31.700 -0.023 0.000 0.789 195 G N 0.220 108.995 108.800 -0.043 0.000 2.372 195 G HA2 0.368 4.327 3.960 -0.001 0.000 0.286 195 G HA3 0.368 4.327 3.960 -0.001 0.000 0.286 195 G C 0.144 175.007 174.900 -0.063 0.000 1.153 195 G CA 0.139 45.209 45.100 -0.049 0.000 0.985 195 G HN 0.427 nan 8.290 nan 0.000 0.429 196 S N 0.795 116.452 115.700 -0.073 0.000 2.998 196 S HA 0.799 5.269 4.470 -0.001 0.000 0.321 196 S C 1.391 175.921 174.600 -0.117 0.000 1.171 196 S CA 0.081 58.229 58.200 -0.088 0.000 0.882 196 S CB 1.199 64.354 63.200 -0.074 0.000 1.301 196 S HN 0.898 nan 8.310 nan 0.000 0.629 197 R N -0.335 120.088 120.500 -0.129 0.000 2.074 197 R HA 0.814 5.154 4.340 -0.001 0.000 0.218 197 R C 1.225 177.456 176.300 -0.116 0.000 1.137 197 R CA 1.851 57.840 56.100 -0.185 0.000 0.998 197 R CB -1.901 28.278 30.300 -0.202 0.000 0.895 197 R HN 2.190 nan 8.270 nan 0.000 0.442 198 L N -2.395 118.784 121.223 -0.074 0.000 3.075 198 L HA 0.557 4.896 4.340 -0.001 0.000 0.310 198 L C 0.339 177.173 176.870 -0.060 0.000 0.853 198 L CA -0.378 54.424 54.840 -0.063 0.000 1.081 198 L CB 0.357 42.383 42.059 -0.056 0.000 1.683 198 L HN 0.993 nan 8.230 nan 0.000 0.354 199 S N -0.088 115.564 115.700 -0.081 0.000 2.596 199 S HA 0.858 5.328 4.470 -0.001 0.000 0.260 199 S C 0.553 175.103 174.600 -0.083 0.000 1.336 199 S CA 0.524 58.671 58.200 -0.088 0.000 0.993 199 S CB 1.147 64.279 63.200 -0.113 0.000 0.923 199 S HN 2.926 nan 8.310 nan 0.000 0.567 200 G N 0.418 109.178 108.800 -0.066 0.000 2.351 200 G HA2 0.362 4.322 3.960 -0.001 0.000 0.296 200 G HA3 0.362 4.322 3.960 -0.001 0.000 0.296 200 G C -0.846 174.032 174.900 -0.035 0.000 1.685 200 G CA -1.048 44.034 45.100 -0.031 0.000 0.936 200 G HN 0.964 nan 8.290 nan 0.000 0.714 201 R N 2.198 122.680 120.500 -0.030 0.000 2.694 201 R HA 0.510 4.849 4.340 -0.001 0.000 0.268 201 R C -2.084 174.165 176.300 -0.086 0.000 1.061 201 R CA -0.854 55.210 56.100 -0.062 0.000 1.133 201 R CB 0.571 30.832 30.300 -0.065 0.000 1.020 201 R HN 0.346 nan 8.270 nan 0.000 0.475 202 P HA -0.015 nan 4.420 nan 0.000 0.275 202 P C -0.329 176.859 177.300 -0.186 0.000 1.266 202 P CA -0.448 62.561 63.100 -0.150 0.000 0.793 202 P CB 0.646 32.236 31.700 -0.183 0.000 1.074 203 S N -0.550 115.046 115.700 -0.173 0.000 2.634 203 S HA 0.131 4.600 4.470 -0.001 0.000 0.254 203 S C 0.281 174.702 174.600 -0.300 0.000 1.299 203 S CA -0.381 57.718 58.200 -0.169 0.000 0.974 203 S CB -0.095 63.046 63.200 -0.100 0.000 1.001 203 S HN 0.602 nan 8.310 nan 0.000 0.584 204 K N -0.056 120.203 120.400 -0.234 0.000 2.118 204 K HA 0.198 4.517 4.320 -0.001 0.000 0.267 204 K C -0.572 175.908 176.600 -0.200 0.000 0.991 204 K CA -0.846 55.275 56.287 -0.278 0.000 0.916 204 K CB 0.486 32.924 32.500 -0.104 0.000 1.041 204 K HN 0.701 nan 8.250 nan 0.000 0.455 205 W N 2.736 123.972 121.300 -0.106 0.000 2.377 205 W HA -0.086 4.573 4.660 -0.002 0.000 0.341 205 W C 0.753 177.199 176.519 -0.121 0.000 1.240 205 W CA 0.047 57.304 57.345 -0.146 0.000 1.311 205 W CB 0.033 29.361 29.460 -0.220 0.000 1.175 205 W HN 0.824 nan 8.180 nan 0.000 0.571 206 S N 3.758 119.510 115.700 0.087 0.000 2.655 206 S HA 0.450 4.920 4.470 -0.001 0.000 0.265 206 S C -2.018 172.604 174.600 0.037 0.000 1.240 206 S CA -1.329 56.887 58.200 0.027 0.000 0.986 206 S CB 0.851 64.030 63.200 -0.034 0.000 0.985 206 S HN 0.252 nan 8.310 nan 0.000 0.562 207 P HA 0.128 nan 4.420 nan 0.000 0.269 207 P C -0.363 176.970 177.300 0.055 0.000 1.209 207 P CA -0.152 62.974 63.100 0.044 0.000 0.776 207 P CB 0.206 31.935 31.700 0.047 0.000 0.876 208 E N 1.031 121.279 120.200 0.079 0.000 2.349 208 E HA 0.383 4.732 4.350 -0.001 0.000 0.265 208 E C -0.698 176.000 176.600 0.164 0.000 1.064 208 E CA -1.022 55.463 56.400 0.141 0.000 0.886 208 E CB 1.160 30.989 29.700 0.214 0.000 1.036 208 E HN 0.162 nan 8.360 nan 0.000 0.413 209 V N 2.157 122.203 119.914 0.220 0.000 2.555 209 V HA 0.335 4.454 4.120 -0.001 0.000 0.302 209 V C -0.978 175.336 176.094 0.367 0.000 1.038 209 V CA -0.609 61.828 62.300 0.229 0.000 0.887 209 V CB 1.184 33.109 31.823 0.170 0.000 0.991 209 V HN 0.971 nan 8.190 nan 0.000 0.434 210 C N 6.163 125.651 119.300 0.313 0.000 2.411 210 C HA 0.909 5.369 4.460 -0.001 0.000 0.330 210 C C -0.655 174.587 174.990 0.419 0.000 1.224 210 C CA -1.009 58.197 59.018 0.313 0.000 1.770 210 C CB -0.054 27.766 27.740 0.133 0.000 2.297 210 C HN 1.120 nan 8.230 nan 0.000 0.507 211 W N 0.638 121.942 121.300 0.007 0.000 3.248 211 W HA 0.616 5.276 4.660 -0.001 0.000 0.311 211 W C -1.904 174.586 176.519 -0.048 0.000 1.258 211 W CA -0.642 56.686 57.345 -0.028 0.000 1.191 211 W CB 0.319 29.733 29.460 -0.075 0.000 1.389 211 W HN 0.514 nan 8.180 nan 0.000 0.561 212 D N 2.149 122.537 120.400 -0.020 0.000 2.210 212 D HA 0.426 5.066 4.640 -0.001 0.000 0.249 212 D C 0.464 176.698 176.300 -0.109 0.000 1.062 212 D CA -0.038 53.886 54.000 -0.126 0.000 0.891 212 D CB 1.683 42.488 40.800 0.009 0.000 1.186 212 D HN 0.533 nan 8.370 nan 0.000 0.432 213 S N 1.229 116.842 115.700 -0.146 0.000 2.671 213 S HA 0.200 4.669 4.470 -0.001 0.000 0.272 213 S C 0.096 174.859 174.600 0.272 0.000 1.174 213 S CA -1.037 57.150 58.200 -0.023 0.000 1.004 213 S CB 0.322 63.514 63.200 -0.014 0.000 1.077 213 S HN 0.539 nan 8.310 nan 0.000 0.553 214 Q N 0.352 120.421 119.800 0.448 0.000 2.379 214 Q HA 0.136 4.476 4.340 -0.001 0.000 0.320 214 Q C -2.260 173.843 176.000 0.171 0.000 1.153 214 Q CA -0.901 55.084 55.803 0.304 0.000 0.993 214 Q CB -1.015 27.850 28.738 0.211 0.000 1.265 214 Q HN 0.468 nan 8.270 nan 0.000 0.423 215 P HA 0.283 nan 4.420 nan 0.000 0.274 215 P C -0.379 176.963 177.300 0.070 0.000 1.237 215 P CA 0.051 63.203 63.100 0.086 0.000 0.793 215 P CB 1.304 33.045 31.700 0.068 0.000 0.977 216 G N 0.017 108.852 108.800 0.060 0.000 2.570 216 G HA2 0.233 4.193 3.960 -0.001 0.000 0.310 216 G HA3 0.233 4.193 3.960 -0.001 0.000 0.310 216 G C -1.777 173.151 174.900 0.047 0.000 1.266 216 G CA -0.312 44.819 45.100 0.052 0.000 0.825 216 G HN 0.450 nan 8.290 nan 0.000 0.483 217 D N 1.061 121.488 120.400 0.044 0.000 2.443 217 D HA 0.376 5.016 4.640 -0.001 0.000 0.221 217 D C 0.493 176.824 176.300 0.051 0.000 1.097 217 D CA -0.104 53.923 54.000 0.044 0.000 0.865 217 D CB 0.702 41.526 40.800 0.040 0.000 1.034 217 D HN 0.349 nan 8.370 nan 0.000 0.511 218 E N 1.348 121.582 120.200 0.056 0.000 2.855 218 E HA 0.443 4.792 4.350 -0.001 0.000 0.259 218 E C 0.590 177.235 176.600 0.075 0.000 1.390 218 E CA -0.508 55.933 56.400 0.068 0.000 1.069 218 E CB 0.373 30.108 29.700 0.059 0.000 1.172 218 E HN 0.443 nan 8.360 nan 0.000 0.668 219 A N 0.330 123.206 122.820 0.092 0.000 2.826 219 A HA -0.217 4.103 4.320 -0.001 0.000 0.274 219 A C -0.028 177.621 177.584 0.109 0.000 1.443 219 A CA 1.145 53.248 52.037 0.111 0.000 0.833 219 A CB -1.397 17.666 19.000 0.106 0.000 1.023 219 A HN 0.395 nan 8.150 nan 0.000 0.600 220 Q N -1.005 118.828 119.800 0.054 0.000 2.451 220 Q HA 0.597 4.937 4.340 -0.001 0.000 0.281 220 Q C -2.848 173.092 176.000 -0.100 0.000 1.099 220 Q CA -1.756 54.046 55.803 -0.001 0.000 0.806 220 Q CB 2.593 31.340 28.738 0.014 0.000 1.419 220 Q HN 0.428 nan 8.270 nan 0.000 0.427 221 P HA 0.252 nan 4.420 nan 0.000 0.282 221 P C -1.086 176.135 177.300 -0.131 0.000 1.249 221 P CA -0.218 62.756 63.100 -0.210 0.000 0.806 221 P CB 1.369 32.902 31.700 -0.277 0.000 0.984 222 Q N 0.357 120.075 119.800 -0.136 0.000 2.633 222 Q HA 0.379 4.719 4.340 -0.001 0.000 0.292 222 Q C -0.600 175.345 176.000 -0.092 0.000 1.089 222 Q CA -0.918 54.824 55.803 -0.103 0.000 0.811 222 Q CB 0.591 29.267 28.738 -0.104 0.000 1.472 222 Q HN 0.238 nan 8.270 nan 0.000 0.464 223 N N 0.852 119.513 118.700 -0.065 0.000 2.637 223 N HA -0.189 4.550 4.740 -0.001 0.000 0.287 223 N C -1.312 174.155 175.510 -0.072 0.000 1.130 223 N CA 0.410 53.429 53.050 -0.051 0.000 0.764 223 N CB -0.400 38.059 38.487 -0.046 0.000 0.935 223 N HN 0.621 nan 8.380 nan 0.000 0.558 224 L N 1.428 122.592 121.223 -0.099 0.000 3.035 224 L HA 0.134 4.474 4.340 -0.001 0.000 0.232 224 L C 0.190 176.960 176.870 -0.166 0.000 1.341 224 L CA -0.213 54.538 54.840 -0.149 0.000 1.177 224 L CB -0.165 41.792 42.059 -0.170 0.000 1.555 224 L HN 0.308 nan 8.230 nan 0.000 0.473 225 E N 0.379 120.493 120.200 -0.143 0.000 2.415 225 E HA 0.019 4.368 4.350 -0.001 0.000 0.260 225 E C -0.703 175.680 176.600 -0.363 0.000 1.016 225 E CA 0.049 56.292 56.400 -0.262 0.000 0.924 225 E CB 0.588 30.253 29.700 -0.058 0.000 0.961 225 E HN 0.327 nan 8.360 nan 0.000 0.459 226 c N 4.796 123.036 118.600 -0.600 0.000 2.346 226 c HA 0.426 4.996 4.570 -0.001 0.000 0.326 226 c C -0.879 172.835 174.090 -0.628 0.000 1.224 226 c CA -0.862 55.210 56.329 -0.428 0.000 1.408 226 c CB -0.429 41.930 42.510 -0.251 0.000 2.089 226 c HN 0.568 nan 8.230 nan 0.000 0.456 227 F N 2.782 122.757 119.950 0.041 0.000 2.467 227 F HA 0.457 4.984 4.527 -0.001 0.000 0.336 227 F C -0.010 175.852 175.800 0.103 0.000 1.123 227 F CA -0.955 57.085 58.000 0.067 0.000 0.964 227 F CB 0.840 39.865 39.000 0.041 0.000 1.136 227 F HN 0.523 nan 8.300 nan 0.000 0.447 228 F N 3.618 123.646 119.950 0.131 0.000 2.472 228 F HA 0.198 4.725 4.527 -0.000 0.000 0.364 228 F C 0.248 176.083 175.800 0.058 0.000 1.090 228 F CA -1.088 56.939 58.000 0.044 0.000 1.188 228 F CB 0.144 39.160 39.000 0.027 0.000 1.105 228 F HN 0.543 nan 8.300 nan 0.000 0.536 229 D N 5.156 125.308 120.400 -0.413 0.000 2.249 229 D HA 0.445 5.084 4.640 -0.001 0.000 0.246 229 D C 1.155 177.007 176.300 -0.747 0.000 1.114 229 D CA 0.513 54.255 54.000 -0.429 0.000 0.854 229 D CB 1.217 41.889 40.800 -0.213 0.000 1.132 229 D HN 0.868 nan 8.370 nan 0.000 0.461 230 G N 3.825 112.313 108.800 -0.520 0.000 2.987 230 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.363 230 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.363 230 G C 0.726 175.274 174.900 -0.585 0.000 1.224 230 G CA 1.182 46.036 45.100 -0.411 0.000 1.042 230 G HN 1.609 nan 8.290 nan 0.000 0.644 231 A N -1.682 120.883 122.820 -0.424 0.000 2.869 231 A HA 0.864 5.183 4.320 -0.001 0.000 0.197 231 A C 0.735 178.367 177.584 0.079 0.000 0.953 231 A CA 1.382 53.377 52.037 -0.071 0.000 1.218 231 A CB -0.243 18.808 19.000 0.086 0.000 1.249 231 A HN 2.230 nan 8.150 nan 0.000 0.512 232 A N -1.094 121.713 122.820 -0.022 0.000 2.189 232 A HA 0.581 4.900 4.320 -0.001 0.000 0.177 232 A C 0.091 177.703 177.584 0.046 0.000 1.745 232 A CA 0.953 53.022 52.037 0.054 0.000 1.284 232 A CB 0.523 19.525 19.000 0.002 0.000 1.508 232 A HN 0.801 nan 8.150 nan 0.000 0.440 233 V N 0.242 120.143 119.914 -0.022 0.000 3.001 233 V HA 0.625 4.744 4.120 -0.001 0.000 0.314 233 V C -0.796 175.317 176.094 0.032 0.000 1.099 233 V CA -0.549 61.739 62.300 -0.019 0.000 0.989 233 V CB 2.110 33.902 31.823 -0.052 0.000 1.040 233 V HN 0.375 nan 8.190 nan 0.000 0.434 234 L N 1.994 123.217 121.223 -0.000 0.000 2.457 234 L HA 0.547 4.886 4.340 -0.001 0.000 0.266 234 L C -0.501 176.352 176.870 -0.029 0.000 0.979 234 L CA 0.081 54.938 54.840 0.028 0.000 0.857 234 L CB 1.740 43.744 42.059 -0.092 0.000 1.213 234 L HN 0.742 nan 8.230 nan 0.000 0.418 235 S N 2.869 118.590 115.700 0.035 0.000 2.480 235 S HA 0.475 4.945 4.470 -0.001 0.000 0.286 235 S C -0.579 174.062 174.600 0.068 0.000 1.180 235 S CA -0.471 57.767 58.200 0.062 0.000 1.075 235 S CB 1.066 64.328 63.200 0.104 0.000 0.996 235 S HN 0.612 nan 8.310 nan 0.000 0.487 236 c N 3.074 121.710 118.600 0.061 0.000 2.379 236 c HA 0.628 5.198 4.570 -0.001 0.000 0.323 236 c C 0.732 174.872 174.090 0.084 0.000 1.262 236 c CA -1.081 55.255 56.329 0.011 0.000 1.581 236 c CB 0.755 43.212 42.510 -0.087 0.000 2.221 236 c HN 0.897 nan 8.230 nan 0.000 0.497 237 S N 3.503 119.231 115.700 0.046 0.000 2.695 237 S HA 0.228 4.697 4.470 -0.001 0.000 0.275 237 S C -0.205 174.389 174.600 -0.011 0.000 1.203 237 S CA -0.389 57.805 58.200 -0.008 0.000 1.061 237 S CB 0.123 63.371 63.200 0.081 0.000 1.152 237 S HN 0.780 nan 8.310 nan 0.000 0.495 238 W N 2.397 123.554 121.300 -0.240 0.000 1.979 238 W HA 0.360 5.019 4.660 -0.001 0.000 0.359 238 W C 0.407 176.760 176.519 -0.277 0.000 1.354 238 W CA -0.201 57.029 57.345 -0.192 0.000 1.359 238 W CB 0.225 29.634 29.460 -0.086 0.000 1.248 238 W HN 0.795 nan 8.180 nan 0.000 0.641 239 E N 1.876 122.176 120.200 0.166 0.000 2.883 239 E HA 0.302 4.652 4.350 -0.001 0.000 0.355 239 E C -2.205 174.250 176.600 -0.241 0.000 0.939 239 E CA -0.315 55.971 56.400 -0.189 0.000 0.783 239 E CB 1.113 30.680 29.700 -0.222 0.000 1.361 239 E HN 0.157 nan 8.360 nan 0.000 0.413 240 V N 3.240 122.938 119.914 -0.360 0.000 3.078 240 V HA 0.616 4.735 4.120 -0.001 0.000 0.311 240 V C -0.853 175.147 176.094 -0.158 0.000 1.138 240 V CA -0.798 61.345 62.300 -0.262 0.000 1.007 240 V CB 2.117 33.855 31.823 -0.141 0.000 1.045 240 V HN 0.693 nan 8.190 nan 0.000 0.432 241 R N 3.121 123.636 120.500 0.025 0.000 2.449 241 R HA 0.396 4.735 4.340 -0.001 0.000 0.296 241 R C 1.038 177.426 176.300 0.147 0.000 1.047 241 R CA 1.092 57.325 56.100 0.223 0.000 1.018 241 R CB 0.707 31.120 30.300 0.187 0.000 0.962 241 R HN 0.845 nan 8.270 nan 0.000 0.428 242 K N 2.809 123.288 120.400 0.130 0.000 2.664 242 K HA -0.092 4.228 4.320 -0.001 0.000 0.193 242 K C 0.640 177.278 176.600 0.063 0.000 1.028 242 K CA 1.881 58.210 56.287 0.069 0.000 1.005 242 K CB -0.454 32.067 32.500 0.035 0.000 0.815 242 K HN 0.839 nan 8.250 nan 0.000 0.496 243 E N -1.724 118.524 120.200 0.081 0.000 2.399 243 E HA 0.104 4.454 4.350 -0.001 0.000 0.206 243 E C 1.795 178.449 176.600 0.089 0.000 0.812 243 E CA 0.487 56.926 56.400 0.066 0.000 1.138 243 E CB 0.569 30.301 29.700 0.052 0.000 1.140 243 E HN 0.146 nan 8.360 nan 0.000 0.536 244 V N 1.426 121.420 119.914 0.134 0.000 2.379 244 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 244 V C 2.248 178.463 176.094 0.202 0.000 1.044 244 V CA 1.806 64.217 62.300 0.185 0.000 1.036 244 V CB -0.660 31.330 31.823 0.278 0.000 0.664 244 V HN 0.338 nan 8.190 nan 0.000 0.453 245 A N 0.821 123.776 122.820 0.225 0.000 2.131 245 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 245 A C 2.233 179.868 177.584 0.084 0.000 1.158 245 A CA 1.789 53.947 52.037 0.201 0.000 0.665 245 A CB -0.529 18.587 19.000 0.194 0.000 0.795 245 A HN 0.699 nan 8.150 nan 0.000 0.460 246 S N -2.319 113.420 115.700 0.064 0.000 2.597 246 S HA 0.317 4.787 4.470 -0.001 0.000 0.224 246 S C 0.887 175.493 174.600 0.010 0.000 0.955 246 S CA 0.551 58.768 58.200 0.028 0.000 0.933 246 S CB 0.258 63.474 63.200 0.027 0.000 0.788 246 S HN 0.310 nan 8.310 nan 0.000 0.488 247 S N -0.225 115.477 115.700 0.004 0.000 2.590 247 S HA 0.290 4.759 4.470 -0.001 0.000 0.281 247 S C -0.255 174.304 174.600 -0.070 0.000 1.068 247 S CA -0.194 57.995 58.200 -0.019 0.000 1.193 247 S CB 1.017 64.218 63.200 0.001 0.000 1.040 247 S HN 0.329 nan 8.310 nan 0.000 0.544 248 V N 3.810 123.659 119.914 -0.109 0.000 2.380 248 V HA 0.499 4.619 4.120 -0.001 0.000 0.286 248 V C -0.407 175.398 176.094 -0.482 0.000 1.015 248 V CA -0.868 61.233 62.300 -0.332 0.000 0.834 248 V CB 1.266 32.820 31.823 -0.449 0.000 1.009 248 V HN 0.419 nan 8.190 nan 0.000 0.428 249 S N 4.662 120.143 115.700 -0.365 0.000 2.465 249 S HA 0.758 5.228 4.470 -0.001 0.000 0.279 249 S C -0.703 173.736 174.600 -0.268 0.000 1.201 249 S CA -0.452 57.613 58.200 -0.225 0.000 1.053 249 S CB 0.339 63.474 63.200 -0.109 0.000 0.953 249 S HN 0.341 nan 8.310 nan 0.000 0.488 250 F N 1.347 121.354 119.950 0.096 0.000 2.450 250 F HA 0.826 5.352 4.527 -0.001 0.000 0.328 250 F C 1.097 177.121 175.800 0.373 0.000 1.068 250 F CA -0.457 57.720 58.000 0.294 0.000 1.007 250 F CB 1.588 40.874 39.000 0.478 0.000 1.251 250 F HN 0.863 nan 8.300 nan 0.000 0.492 251 G N 0.297 109.538 108.800 0.736 0.000 2.694 251 G HA2 0.590 4.550 3.960 -0.001 0.000 0.290 251 G HA3 0.590 4.550 3.960 -0.001 0.000 0.290 251 G C -2.485 172.459 174.900 0.074 0.000 1.386 251 G CA -0.783 44.569 45.100 0.422 0.000 0.872 251 G HN 0.531 nan 8.290 nan 0.000 0.475 252 L N 0.730 121.787 121.223 -0.275 0.000 2.280 252 L HA 0.774 5.113 4.340 -0.001 0.000 0.287 252 L C -1.398 175.234 176.870 -0.396 0.000 1.023 252 L CA -1.075 53.486 54.840 -0.465 0.000 0.819 252 L CB 0.269 42.011 42.059 -0.527 0.000 1.212 252 L HN 0.304 nan 8.230 nan 0.000 0.420 253 F N 5.169 125.125 119.950 0.009 0.000 2.470 253 F HA 0.688 5.215 4.527 -0.001 0.000 0.329 253 F C -0.504 175.387 175.800 0.152 0.000 1.072 253 F CA -0.595 57.445 58.000 0.068 0.000 0.989 253 F CB 1.339 40.338 39.000 -0.001 0.000 1.193 253 F HN 0.478 nan 8.300 nan 0.000 0.481 254 Y N -0.393 119.998 120.300 0.152 0.000 2.442 254 Y HA 0.626 5.175 4.550 -0.001 0.000 0.330 254 Y C -1.614 174.359 175.900 0.122 0.000 1.100 254 Y CA -2.063 56.111 58.100 0.123 0.000 1.034 254 Y CB 1.334 39.858 38.460 0.107 0.000 1.285 254 Y HN 0.610 nan 8.280 nan 0.000 0.440 255 K N 3.158 123.623 120.400 0.108 0.000 2.541 255 K HA 0.557 4.876 4.320 -0.001 0.000 0.250 255 K C -3.313 173.248 176.600 -0.065 0.000 0.950 255 K CA -1.920 54.345 56.287 -0.036 0.000 0.805 255 K CB 3.044 35.504 32.500 -0.066 0.000 1.166 255 K HN 0.378 nan 8.250 nan 0.000 0.430 256 P HA 0.024 nan 4.420 nan 0.000 0.232 256 P C -0.451 176.730 177.300 -0.200 0.000 1.814 256 P CA -0.269 62.535 63.100 -0.493 0.000 1.085 256 P CB 0.296 31.327 31.700 -1.115 0.000 1.901 257 S N 2.104 117.741 115.700 -0.106 0.000 2.573 257 S HA 0.504 4.974 4.470 -0.001 0.000 0.277 257 S C -1.203 173.389 174.600 -0.013 0.000 1.346 257 S CA 0.212 58.384 58.200 -0.046 0.000 1.034 257 S CB -1.397 61.780 63.200 -0.039 0.000 0.879 257 S HN 0.700 nan 8.310 nan 0.000 0.528 268 E N 0.976 121.037 120.200 -0.231 0.000 2.459 268 E HA 0.213 4.563 4.350 -0.001 0.000 0.264 268 E C 0.389 176.750 176.600 -0.398 0.000 1.055 268 E CA 1.227 57.429 56.400 -0.330 0.000 0.957 268 E CB 0.699 30.096 29.700 -0.505 0.000 0.952 268 E HN 0.828 nan 8.360 nan 0.000 0.448 269 E N 1.845 121.904 120.200 -0.235 0.000 2.722 269 E HA 0.085 4.434 4.350 -0.001 0.000 0.179 269 E C -0.185 176.310 176.600 -0.176 0.000 0.918 269 E CA -0.206 56.162 56.400 -0.053 0.000 1.334 269 E CB 0.495 30.424 29.700 0.382 0.000 1.064 269 E HN 0.333 nan 8.360 nan 0.000 0.513 270 E N -1.059 119.112 120.200 -0.048 0.000 2.430 270 E HA 0.603 4.952 4.350 -0.001 0.000 0.279 270 E C -0.979 175.686 176.600 0.109 0.000 1.003 270 E CA -0.555 55.809 56.400 -0.061 0.000 0.801 270 E CB 1.750 31.388 29.700 -0.103 0.000 1.313 270 E HN 0.419 nan 8.360 nan 0.000 0.459 271 c N 0.050 118.686 118.600 0.060 0.000 2.454 271 c HA 0.674 5.243 4.570 -0.001 0.000 0.336 271 c C 2.121 176.236 174.090 0.041 0.000 1.189 271 c CA 0.006 56.373 56.329 0.064 0.000 1.877 271 c CB 0.569 43.106 42.510 0.045 0.000 2.348 271 c HN 1.028 nan 8.230 nan 0.000 0.508 272 S N 1.560 117.281 115.700 0.035 0.000 2.368 272 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 272 S C -0.580 174.032 174.600 0.020 0.000 1.030 272 S CA 1.530 59.744 58.200 0.023 0.000 0.999 272 S CB -1.001 62.211 63.200 0.019 0.000 0.844 272 S HN 0.848 nan 8.310 nan 0.000 0.459 273 P HA 0.642 nan 4.420 nan 0.000 0.313 273 P C -1.738 175.594 177.300 0.054 0.000 1.480 273 P CA -0.618 62.499 63.100 0.028 0.000 1.132 273 P CB 2.391 34.105 31.700 0.023 0.000 1.346 274 V N 3.881 123.817 119.914 0.037 0.000 2.383 274 V HA 0.148 4.268 4.120 -0.001 0.000 0.261 274 V C 0.494 176.590 176.094 0.003 0.000 0.987 274 V CA -0.635 61.689 62.300 0.040 0.000 0.853 274 V CB 0.603 32.407 31.823 -0.032 0.000 1.095 274 V HN 0.429 nan 8.190 nan 0.000 0.461 275 L N 1.246 122.512 121.223 0.071 0.000 2.410 275 L HA 0.568 4.908 4.340 -0.001 0.000 0.273 275 L C 0.414 177.362 176.870 0.129 0.000 1.152 275 L CA -0.091 54.794 54.840 0.075 0.000 0.855 275 L CB -0.008 42.093 42.059 0.070 0.000 1.129 275 L HN 0.326 nan 8.230 nan 0.000 0.463 276 R N 2.386 122.941 120.500 0.091 0.000 2.349 276 R HA 0.380 4.719 4.340 -0.001 0.000 0.299 276 R C -0.540 175.809 176.300 0.082 0.000 1.027 276 R CA -0.488 55.690 56.100 0.129 0.000 0.958 276 R CB 1.507 31.868 30.300 0.102 0.000 1.047 276 R HN 0.706 nan 8.270 nan 0.000 0.468 277 E N 1.786 122.019 120.200 0.055 0.000 2.255 277 E HA 0.227 4.576 4.350 -0.001 0.000 0.256 277 E C -0.669 175.919 176.600 -0.020 0.000 0.887 277 E CA -0.644 55.782 56.400 0.044 0.000 0.782 277 E CB 1.501 31.282 29.700 0.134 0.000 1.214 277 E HN 0.823 nan 8.360 nan 0.000 0.417 278 G N 3.822 112.610 108.800 -0.020 0.000 2.365 278 G HA2 0.237 4.196 3.960 -0.001 0.000 0.249 278 G HA3 0.237 4.196 3.960 -0.001 0.000 0.249 278 G C -0.197 174.683 174.900 -0.034 0.000 1.288 278 G CA -0.219 44.860 45.100 -0.035 0.000 0.887 278 G HN 0.421 nan 8.290 nan 0.000 0.524 279 L N 2.528 123.726 121.223 -0.041 0.000 2.719 279 L HA 0.744 5.083 4.340 -0.001 0.000 0.182 279 L C 1.779 178.626 176.870 -0.038 0.000 1.940 279 L CA 0.025 54.843 54.840 -0.036 0.000 2.839 279 L CB 0.146 42.187 42.059 -0.030 0.000 2.949 279 L HN 0.477 nan 8.230 nan 0.000 0.669 280 G N -0.402 108.371 108.800 -0.046 0.000 3.197 280 G HA2 0.356 4.316 3.960 -0.001 0.000 0.257 280 G HA3 0.356 4.316 3.960 -0.001 0.000 0.257 280 G C 0.656 175.514 174.900 -0.071 0.000 0.835 280 G CA 0.713 45.773 45.100 -0.067 0.000 2.001 280 G HN 0.651 nan 8.290 nan 0.000 0.625 281 S N 0.127 115.797 115.700 -0.050 0.000 3.379 281 S HA -0.331 4.138 4.470 -0.001 0.000 0.389 281 S C 1.763 176.332 174.600 -0.052 0.000 1.477 281 S CA 1.348 59.520 58.200 -0.046 0.000 3.394 281 S CB -1.220 61.949 63.200 -0.051 0.000 1.624 281 S HN 0.489 nan 8.310 nan 0.000 0.489 282 L N 2.036 123.197 121.223 -0.103 0.000 2.351 282 L HA -0.085 4.254 4.340 -0.001 0.000 0.220 282 L C 0.368 177.149 176.870 -0.148 0.000 1.127 282 L CA 2.219 56.957 54.840 -0.171 0.000 0.786 282 L CB -0.834 41.052 42.059 -0.290 0.000 0.914 282 L HN 0.521 nan 8.230 nan 0.000 0.443 283 H N -1.327 117.696 119.070 -0.078 0.000 2.895 283 H HA 0.494 5.049 4.556 -0.001 0.000 0.373 283 H C -0.779 174.473 175.328 -0.126 0.000 1.174 283 H CA -0.759 55.229 56.048 -0.099 0.000 1.144 283 H CB 1.921 31.616 29.762 -0.111 0.000 1.793 283 H HN -0.263 nan 8.280 nan 0.000 0.551 284 T N 2.834 117.346 114.554 -0.070 0.000 2.985 284 T HA 0.307 4.657 4.350 -0.001 0.000 0.315 284 T C 0.045 174.426 174.700 -0.532 0.000 1.001 284 T CA -0.949 61.017 62.100 -0.223 0.000 1.016 284 T CB 0.807 69.572 68.868 -0.171 0.000 0.993 284 T HN 0.550 nan 8.240 nan 0.000 0.454 285 R N 2.830 123.067 120.500 -0.437 0.000 2.531 285 R HA 0.601 4.941 4.340 -0.001 0.000 0.273 285 R C -0.791 175.109 176.300 -0.667 0.000 1.070 285 R CA -0.614 55.170 56.100 -0.526 0.000 1.112 285 R CB 0.750 30.878 30.300 -0.286 0.000 1.049 285 R HN 0.505 nan 8.270 nan 0.000 0.508 286 H N 0.425 119.276 119.070 -0.365 0.000 2.797 286 H HA 0.488 5.044 4.556 -0.001 0.000 0.362 286 H C -0.635 174.512 175.328 -0.303 0.000 1.183 286 H CA -0.792 55.027 56.048 -0.381 0.000 1.197 286 H CB 1.823 31.020 29.762 -0.942 0.000 1.835 286 H HN 0.728 nan 8.280 nan 0.000 0.567 287 H N -0.923 118.297 119.070 0.251 0.000 2.980 287 H HA 0.503 5.058 4.556 -0.001 0.000 0.367 287 H C -0.889 174.580 175.328 0.236 0.000 1.206 287 H CA -0.581 55.609 56.048 0.238 0.000 1.126 287 H CB 2.326 32.159 29.762 0.118 0.000 1.838 287 H HN 0.746 nan 8.280 nan 0.000 0.552 288 c N 1.904 120.691 118.600 0.311 0.000 3.090 288 c HA 0.429 4.998 4.570 -0.001 0.000 0.347 288 c C -1.615 172.521 174.090 0.078 0.000 1.147 288 c CA -0.446 55.993 56.329 0.182 0.000 1.305 288 c CB 1.277 43.899 42.510 0.186 0.000 1.692 288 c HN 0.899 nan 8.230 nan 0.000 0.506 289 Q N 4.047 123.861 119.800 0.023 0.000 2.425 289 Q HA 0.485 4.824 4.340 -0.001 0.000 0.254 289 Q C -0.590 175.347 176.000 -0.105 0.000 1.032 289 Q CA -0.193 55.592 55.803 -0.030 0.000 0.798 289 Q CB 1.420 30.150 28.738 -0.014 0.000 1.210 289 Q HN 0.740 nan 8.270 nan 0.000 0.491 290 I N 5.546 125.988 120.570 -0.214 0.000 2.416 290 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 290 I C -1.863 174.070 176.117 -0.308 0.000 1.051 290 I CA -1.822 59.217 61.300 -0.435 0.000 1.375 290 I CB 0.723 38.266 38.000 -0.761 0.000 1.407 290 I HN 0.253 nan 8.210 nan 0.000 0.516 291 P HA 0.123 nan 4.420 nan 0.000 0.284 291 P C -0.876 176.372 177.300 -0.087 0.000 1.253 291 P CA -0.251 62.797 63.100 -0.088 0.000 0.800 291 P CB 2.231 33.927 31.700 -0.007 0.000 0.961 292 V N 5.566 125.471 119.914 -0.015 0.000 2.568 292 V HA 0.243 4.363 4.120 -0.001 0.000 0.276 292 V C -1.876 174.294 176.094 0.127 0.000 1.002 292 V CA -1.827 60.493 62.300 0.034 0.000 0.879 292 V CB 1.891 33.655 31.823 -0.099 0.000 1.040 292 V HN 0.445 nan 8.190 nan 0.000 0.457 293 P HA 0.123 nan 4.420 nan 0.000 0.226 293 P C -0.055 177.329 177.300 0.140 0.000 1.161 293 P CA 0.700 63.874 63.100 0.123 0.000 0.804 293 P CB 0.236 31.999 31.700 0.104 0.000 0.829 294 D N -0.247 120.260 120.400 0.178 0.000 2.456 294 D HA 0.160 4.799 4.640 -0.001 0.000 0.287 294 D C -1.882 174.529 176.300 0.185 0.000 1.186 294 D CA -2.262 51.842 54.000 0.173 0.000 0.916 294 D CB 0.546 41.463 40.800 0.195 0.000 1.029 294 D HN 0.120 nan 8.370 nan 0.000 0.498 295 P HA -0.172 nan 4.420 nan 0.000 0.217 295 P C 1.259 178.583 177.300 0.039 0.000 1.150 295 P CA 1.032 64.170 63.100 0.063 0.000 0.832 295 P CB 0.402 32.162 31.700 0.100 0.000 0.787 296 A N 0.199 123.049 122.820 0.050 0.000 1.872 296 A HA -0.089 4.230 4.320 -0.001 0.000 0.214 296 A C 2.348 179.917 177.584 -0.026 0.000 1.187 296 A CA 2.303 54.350 52.037 0.016 0.000 0.614 296 A CB -1.839 17.176 19.000 0.024 0.000 0.826 296 A HN 0.197 nan 8.150 nan 0.000 0.442 297 T N -0.491 114.046 114.554 -0.028 0.000 2.788 297 T HA -0.057 4.293 4.350 -0.001 0.000 0.268 297 T C 0.516 175.003 174.700 -0.355 0.000 1.044 297 T CA 1.145 63.157 62.100 -0.147 0.000 1.139 297 T CB -0.262 68.561 68.868 -0.074 0.000 0.867 297 T HN 0.541 nan 8.240 nan 0.000 0.454 298 H N -0.127 118.928 119.070 -0.024 0.000 2.791 298 H HA 0.423 4.978 4.556 -0.001 0.000 0.272 298 H C 0.677 175.985 175.328 -0.034 0.000 1.188 298 H CA -0.357 55.630 56.048 -0.102 0.000 1.436 298 H CB 1.073 30.712 29.762 -0.205 0.000 1.467 298 H HN 0.296 nan 8.280 nan 0.000 0.500 299 G N 1.587 110.391 108.800 0.006 0.000 3.233 299 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.234 299 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.234 299 G C 0.375 175.295 174.900 0.034 0.000 1.137 299 G CA -0.004 45.103 45.100 0.011 0.000 0.763 299 G HN 0.286 nan 8.290 nan 0.000 0.549 300 Q N 0.436 120.232 119.800 -0.007 0.000 2.339 300 Q HA 0.376 4.715 4.340 -0.001 0.000 0.268 300 Q C -1.772 174.169 176.000 -0.100 0.000 1.027 300 Q CA -0.532 55.263 55.803 -0.013 0.000 0.759 300 Q CB 1.845 30.560 28.738 -0.039 0.000 1.244 300 Q HN 0.381 nan 8.270 nan 0.000 0.464 301 Y N 2.070 122.369 120.300 -0.001 0.000 2.363 301 Y HA 0.384 4.933 4.550 -0.000 0.000 0.325 301 Y C 0.170 176.080 175.900 0.016 0.000 0.984 301 Y CA -0.596 57.519 58.100 0.026 0.000 1.248 301 Y CB 1.480 39.950 38.460 0.017 0.000 1.116 301 Y HN 0.535 nan 8.280 nan 0.000 0.470 302 I N 6.373 127.019 120.570 0.128 0.000 2.294 302 I HA 0.349 4.518 4.170 -0.001 0.000 0.295 302 I C -0.317 175.864 176.117 0.106 0.000 1.098 302 I CA -0.648 60.699 61.300 0.078 0.000 1.277 302 I CB -0.172 37.846 38.000 0.029 0.000 1.434 302 I HN 0.389 nan 8.210 nan 0.000 0.498 303 V N 3.772 123.737 119.914 0.084 0.000 2.953 303 V HA 0.915 5.035 4.120 -0.001 0.000 0.304 303 V C 0.294 176.403 176.094 0.025 0.000 1.073 303 V CA 0.172 62.518 62.300 0.076 0.000 1.064 303 V CB 0.780 32.601 31.823 -0.004 0.000 1.047 303 V HN 0.905 nan 8.190 nan 0.000 0.478 304 S N 1.469 117.200 115.700 0.051 0.000 2.579 304 S HA 0.826 5.296 4.470 -0.001 0.000 0.272 304 S C -0.901 173.736 174.600 0.062 0.000 1.141 304 S CA -0.700 57.519 58.200 0.032 0.000 0.843 304 S CB 2.165 65.387 63.200 0.036 0.000 1.122 304 S HN 1.198 nan 8.310 nan 0.000 0.468 305 V N 4.282 124.200 119.914 0.007 0.000 2.462 305 V HA 0.600 4.719 4.120 -0.001 0.000 0.288 305 V C -0.585 175.644 176.094 0.226 0.000 1.020 305 V CA -0.425 61.888 62.300 0.022 0.000 0.857 305 V CB 1.013 32.631 31.823 -0.343 0.000 1.013 305 V HN 0.989 nan 8.190 nan 0.000 0.431 306 Q N 4.660 124.731 119.800 0.453 0.000 2.683 306 Q HA 0.642 4.982 4.340 -0.001 0.000 0.302 306 Q C -3.115 173.189 176.000 0.505 0.000 1.042 306 Q CA -2.555 53.473 55.803 0.376 0.000 0.773 306 Q CB 2.050 30.782 28.738 -0.010 0.000 1.508 306 Q HN 0.277 nan 8.270 nan 0.000 0.459 307 P HA 0.016 nan 4.420 nan 0.000 0.260 307 P C -0.507 176.898 177.300 0.175 0.000 1.185 307 P CA 0.345 63.469 63.100 0.039 0.000 0.763 307 P CB 0.394 32.051 31.700 -0.072 0.000 0.776 308 R N 3.879 124.498 120.500 0.198 0.000 2.577 308 R HA 0.261 4.601 4.340 -0.001 0.000 0.269 308 R C 0.263 176.636 176.300 0.121 0.000 1.084 308 R CA -0.660 55.597 56.100 0.261 0.000 1.163 308 R CB 0.550 30.957 30.300 0.177 0.000 1.100 308 R HN 0.336 nan 8.270 nan 0.000 0.547 309 R N 1.931 122.506 120.500 0.125 0.000 3.266 309 R HA 0.202 4.541 4.340 -0.001 0.000 0.224 309 R C -1.204 175.119 176.300 0.039 0.000 1.525 309 R CA -0.066 56.075 56.100 0.067 0.000 1.364 309 R CB -0.042 30.302 30.300 0.074 0.000 1.276 309 R HN 0.533 nan 8.270 nan 0.000 0.660 310 A N 3.849 126.680 122.820 0.019 0.000 2.252 310 A HA 0.311 4.631 4.320 -0.001 0.000 0.309 310 A C -0.638 176.952 177.584 0.010 0.000 1.285 310 A CA -0.454 51.588 52.037 0.008 0.000 0.900 310 A CB 0.500 19.493 19.000 -0.011 0.000 1.157 310 A HN 0.711 nan 8.150 nan 0.000 0.536 311 E N 1.551 121.765 120.200 0.023 0.000 2.288 311 E HA 0.422 4.771 4.350 -0.001 0.000 0.268 311 E C -1.026 175.609 176.600 0.058 0.000 0.885 311 E CA -0.873 55.546 56.400 0.031 0.000 0.767 311 E CB 2.493 32.214 29.700 0.034 0.000 1.220 311 E HN 0.576 nan 8.360 nan 0.000 0.427 312 K N 2.359 122.786 120.400 0.046 0.000 2.235 312 K HA 0.159 4.478 4.320 -0.001 0.000 0.266 312 K C -0.823 175.812 176.600 0.058 0.000 0.980 312 K CA -0.697 55.616 56.287 0.043 0.000 0.849 312 K CB 0.592 33.080 32.500 -0.021 0.000 1.098 312 K HN 0.568 nan 8.250 nan 0.000 0.445 313 H N 4.542 123.605 119.070 -0.012 0.000 2.562 313 H HA 0.269 4.824 4.556 -0.001 0.000 0.314 313 H C -0.631 174.690 175.328 -0.012 0.000 1.079 313 H CA -0.674 55.368 56.048 -0.010 0.000 1.349 313 H CB 0.582 30.339 29.762 -0.008 0.000 1.432 313 H HN 0.287 nan 8.280 nan 0.000 0.479 314 I N 3.726 124.272 120.570 -0.040 0.000 2.382 314 I HA 0.175 4.344 4.170 -0.001 0.000 0.285 314 I C 0.308 176.417 176.117 -0.014 0.000 1.007 314 I CA -0.659 60.593 61.300 -0.081 0.000 1.142 314 I CB 1.457 39.421 38.000 -0.060 0.000 1.289 314 I HN 0.578 nan 8.210 nan 0.000 0.453 315 K N 4.658 125.052 120.400 -0.010 0.000 2.273 315 K HA 0.415 4.735 4.320 -0.001 0.000 0.287 315 K C 1.387 177.988 176.600 0.001 0.000 1.089 315 K CA 0.255 56.554 56.287 0.021 0.000 0.909 315 K CB 0.925 33.451 32.500 0.043 0.000 1.123 315 K HN 0.813 nan 8.250 nan 0.000 0.473 316 S N 2.320 118.022 115.700 0.003 0.000 2.393 316 S HA -0.287 4.183 4.470 -0.001 0.000 0.235 316 S C 1.728 176.325 174.600 -0.006 0.000 1.061 316 S CA 2.671 60.869 58.200 -0.004 0.000 1.129 316 S CB -0.858 62.342 63.200 0.001 0.000 1.011 316 S HN 0.784 nan 8.310 nan 0.000 0.436 317 S N -0.118 115.584 115.700 0.004 0.000 2.584 317 S HA 0.154 4.623 4.470 -0.001 0.000 0.240 317 S C 1.319 175.924 174.600 0.009 0.000 0.975 317 S CA 1.070 59.273 58.200 0.006 0.000 0.949 317 S CB -0.056 63.152 63.200 0.013 0.000 0.761 317 S HN 0.452 nan 8.310 nan 0.000 0.536 318 V N 0.564 120.480 119.914 0.002 0.000 3.570 318 V HA 0.257 4.377 4.120 -0.001 0.000 0.257 318 V C 0.172 176.245 176.094 -0.035 0.000 1.272 318 V CA 0.239 62.536 62.300 -0.005 0.000 1.079 318 V CB -0.379 31.443 31.823 -0.002 0.000 0.829 318 V HN 0.359 nan 8.190 nan 0.000 0.454 319 N N 0.925 119.603 118.700 -0.038 0.000 2.761 319 N HA 0.435 5.174 4.740 -0.001 0.000 0.317 319 N C -0.485 174.995 175.510 -0.049 0.000 1.546 319 N CA 0.012 53.032 53.050 -0.050 0.000 1.015 319 N CB 0.256 38.713 38.487 -0.051 0.000 1.343 319 N HN 0.381 nan 8.380 nan 0.000 0.504 320 I N 0.335 120.872 120.570 -0.055 0.000 2.499 320 I HA 0.294 4.464 4.170 -0.001 0.000 0.296 320 I C 0.217 176.289 176.117 -0.075 0.000 0.992 320 I CA -0.704 60.561 61.300 -0.059 0.000 1.297 320 I CB 1.455 39.420 38.000 -0.058 0.000 1.410 320 I HN 0.162 nan 8.210 nan 0.000 0.507 321 Q N 6.297 126.055 119.800 -0.070 0.000 2.334 321 Q HA 0.430 4.770 4.340 -0.001 0.000 0.249 321 Q C -1.589 174.369 176.000 -0.071 0.000 0.909 321 Q CA -0.536 55.224 55.803 -0.073 0.000 0.823 321 Q CB 1.531 30.235 28.738 -0.057 0.000 1.353 321 Q HN 0.601 nan 8.270 nan 0.000 0.433 322 M N 1.735 121.281 119.600 -0.090 0.000 2.114 322 M HA 0.624 5.103 4.480 -0.001 0.000 0.293 322 M C 0.226 176.490 176.300 -0.060 0.000 1.201 322 M CA -0.397 54.848 55.300 -0.092 0.000 1.107 322 M CB 0.813 33.324 32.600 -0.149 0.000 1.405 322 M HN 0.768 nan 8.290 nan 0.000 0.486 323 A N 1.700 124.493 122.820 -0.045 0.000 2.304 323 A HA 0.617 4.937 4.320 -0.001 0.000 0.301 323 A C -2.352 175.226 177.584 -0.011 0.000 1.132 323 A CA -1.596 50.426 52.037 -0.025 0.000 0.819 323 A CB -0.304 18.687 19.000 -0.015 0.000 1.094 323 A HN 0.506 nan 8.150 nan 0.000 0.492 324 P HA 0.169 nan 4.420 nan 0.000 0.267 324 P C -2.543 174.764 177.300 0.013 0.000 1.209 324 P CA -0.477 62.624 63.100 0.003 0.000 0.763 324 P CB 0.179 31.884 31.700 0.007 0.000 0.816 325 P HA 0.229 nan 4.420 nan 0.000 0.276 325 P C 0.117 177.397 177.300 -0.034 0.000 1.261 325 P CA -0.222 62.881 63.100 0.005 0.000 0.800 325 P CB 0.628 32.334 31.700 0.011 0.000 1.066 326 S N 0.052 115.733 115.700 -0.032 0.000 2.693 326 S HA 0.481 4.951 4.470 -0.001 0.000 0.276 326 S C 0.899 175.456 174.600 -0.072 0.000 1.192 326 S CA -0.630 57.549 58.200 -0.035 0.000 0.994 326 S CB 0.218 63.413 63.200 -0.008 0.000 1.012 326 S HN 0.503 nan 8.310 nan 0.000 0.550 327 L N -0.154 121.037 121.223 -0.053 0.000 2.713 327 L HA 0.281 4.620 4.340 -0.001 0.000 0.223 327 L C 1.423 178.294 176.870 0.002 0.000 1.040 327 L CA 0.805 55.610 54.840 -0.058 0.000 0.894 327 L CB -0.388 41.628 42.059 -0.071 0.000 1.361 327 L HN 0.928 nan 8.230 nan 0.000 0.490 328 Q N 1.494 121.301 119.800 0.011 0.000 2.621 328 Q HA -0.141 4.198 4.340 -0.001 0.000 0.172 328 Q C -0.343 175.663 176.000 0.010 0.000 1.376 328 Q CA 0.744 56.558 55.803 0.019 0.000 0.657 328 Q CB -2.791 25.956 28.738 0.016 0.000 0.774 328 Q HN 0.204 nan 8.270 nan 0.000 0.312 329 V N 3.381 123.292 119.914 -0.004 0.000 2.715 329 V HA 0.551 4.670 4.120 -0.001 0.000 0.299 329 V C 1.026 177.049 176.094 -0.119 0.000 1.054 329 V CA 0.197 62.434 62.300 -0.105 0.000 1.077 329 V CB 1.838 33.517 31.823 -0.240 0.000 0.972 329 V HN 0.927 nan 8.190 nan 0.000 0.484 330 T N 3.808 118.272 114.554 -0.149 0.000 2.823 330 T HA 0.696 5.046 4.350 -0.001 0.000 0.279 330 T C 0.103 174.700 174.700 -0.171 0.000 0.998 330 T CA -0.582 61.450 62.100 -0.115 0.000 0.994 330 T CB 1.404 70.232 68.868 -0.066 0.000 0.960 330 T HN 0.884 nan 8.240 nan 0.000 0.448 331 K N 2.027 122.349 120.400 -0.131 0.000 2.626 331 K HA 0.468 4.787 4.320 -0.001 0.000 0.223 331 K C -1.245 175.311 176.600 -0.074 0.000 0.992 331 K CA -0.882 55.325 56.287 -0.133 0.000 1.024 331 K CB 0.705 33.120 32.500 -0.142 0.000 1.225 331 K HN 0.789 nan 8.250 nan 0.000 0.498 332 D N 1.027 121.389 120.400 -0.063 0.000 2.502 332 D HA 0.591 5.230 4.640 -0.001 0.000 0.249 332 D C 1.116 177.397 176.300 -0.033 0.000 1.092 332 D CA 1.113 55.090 54.000 -0.039 0.000 0.839 332 D CB 1.691 42.471 40.800 -0.033 0.000 1.264 332 D HN 0.761 nan 8.370 nan 0.000 0.511 333 G N 3.536 112.322 108.800 -0.022 0.000 5.431 333 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.322 333 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.322 333 G C 0.293 175.183 174.900 -0.017 0.000 1.370 333 G CA 0.721 45.811 45.100 -0.016 0.000 0.963 333 G HN 0.859 nan 8.290 nan 0.000 0.797 334 D N 0.043 120.429 120.400 -0.024 0.000 2.542 334 D HA 0.761 5.401 4.640 -0.001 0.000 0.252 334 D C 0.018 176.287 176.300 -0.050 0.000 1.222 334 D CA 1.060 55.046 54.000 -0.023 0.000 0.895 334 D CB 1.210 42.004 40.800 -0.010 0.000 1.207 334 D HN 1.018 nan 8.370 nan 0.000 0.558 335 S N 0.293 115.950 115.700 -0.072 0.000 2.563 335 S HA 0.467 4.937 4.470 -0.001 0.000 0.294 335 S C 0.629 175.130 174.600 -0.165 0.000 1.279 335 S CA 1.561 59.665 58.200 -0.160 0.000 1.069 335 S CB -0.417 62.666 63.200 -0.196 0.000 0.828 335 S HN 1.562 nan 8.310 nan 0.000 0.497 336 Y N 1.762 121.931 120.300 -0.219 0.000 2.957 336 Y HA 0.268 4.817 4.550 -0.001 0.000 0.243 336 Y C 1.105 176.916 175.900 -0.148 0.000 1.075 336 Y CA 0.142 58.154 58.100 -0.146 0.000 1.331 336 Y CB -1.325 37.108 38.460 -0.044 0.000 1.401 336 Y HN 1.028 nan 8.280 nan 0.000 0.475 337 S N 0.940 116.569 115.700 -0.118 0.000 2.586 337 S HA 0.600 5.069 4.470 -0.001 0.000 0.256 337 S C -0.188 174.383 174.600 -0.048 0.000 1.392 337 S CA 1.071 59.241 58.200 -0.050 0.000 0.983 337 S CB 0.312 63.486 63.200 -0.044 0.000 0.897 337 S HN 2.350 nan 8.310 nan 0.000 0.566 338 L N -1.469 119.831 121.223 0.128 0.000 2.565 338 L HA 0.901 5.240 4.340 -0.001 0.000 0.261 338 L C -0.018 177.098 176.870 0.410 0.000 0.932 338 L CA -0.812 54.157 54.840 0.214 0.000 0.878 338 L CB 0.192 42.435 42.059 0.306 0.000 1.333 338 L HN 1.386 nan 8.230 nan 0.000 0.409 339 R N 1.227 121.874 120.500 0.245 0.000 2.410 339 R HA 0.686 5.025 4.340 -0.001 0.000 0.288 339 R C -0.512 176.005 176.300 0.361 0.000 1.051 339 R CA -0.300 55.978 56.100 0.296 0.000 1.021 339 R CB 0.615 30.988 30.300 0.122 0.000 1.032 339 R HN 1.162 nan 8.270 nan 0.000 0.481 340 W N 1.234 122.505 121.300 -0.048 0.000 2.278 340 W HA 0.407 5.066 4.660 -0.001 0.000 0.317 340 W C 0.073 176.560 176.519 -0.053 0.000 1.030 340 W CA -0.391 56.908 57.345 -0.076 0.000 1.334 340 W CB 1.509 30.901 29.460 -0.114 0.000 1.215 340 W HN 0.953 nan 8.180 nan 0.000 0.405 341 E N 2.118 122.378 120.200 0.100 0.000 1.861 341 E HA 0.273 4.622 4.350 -0.001 0.000 0.263 341 E C 0.071 176.739 176.600 0.113 0.000 1.137 341 E CA -0.288 56.158 56.400 0.076 0.000 0.944 341 E CB 0.180 29.900 29.700 0.033 0.000 1.092 341 E HN 0.263 nan 8.360 nan 0.000 0.420 342 T N 4.048 118.693 114.554 0.151 0.000 2.769 342 T HA 0.146 4.496 4.350 -0.001 0.000 0.293 342 T C 0.672 175.449 174.700 0.129 0.000 0.931 342 T CA -0.520 61.707 62.100 0.211 0.000 1.139 342 T CB 0.087 69.107 68.868 0.254 0.000 0.881 342 T HN 0.478 nan 8.240 nan 0.000 0.532 343 M N 3.625 123.290 119.600 0.107 0.000 2.685 343 M HA 0.109 4.588 4.480 -0.001 0.000 0.316 343 M C 0.953 177.290 176.300 0.062 0.000 1.523 343 M CA -0.441 54.893 55.300 0.058 0.000 1.472 343 M CB -1.381 31.237 32.600 0.031 0.000 1.525 343 M HN 0.772 nan 8.290 nan 0.000 0.471 344 K N 4.913 125.343 120.400 0.050 0.000 2.258 344 K HA 0.039 4.359 4.320 -0.001 0.000 0.266 344 K C 0.289 176.888 176.600 -0.001 0.000 1.204 344 K CA 0.533 56.840 56.287 0.035 0.000 1.206 344 K CB -0.910 31.589 32.500 -0.003 0.000 0.854 344 K HN 0.720 nan 8.250 nan 0.000 0.453 345 M N 3.698 123.319 119.600 0.034 0.000 2.219 345 M HA 0.114 4.593 4.480 -0.001 0.000 0.353 345 M C 1.146 177.414 176.300 -0.054 0.000 1.304 345 M CA -0.525 54.781 55.300 0.009 0.000 1.115 345 M CB 1.041 33.677 32.600 0.060 0.000 1.664 345 M HN 0.739 nan 8.290 nan 0.000 0.459 346 R N 4.296 124.729 120.500 -0.111 0.000 2.638 346 R HA -0.154 4.185 4.340 -0.001 0.000 0.351 346 R C -0.989 175.236 176.300 -0.125 0.000 0.871 346 R CA 0.244 56.194 56.100 -0.250 0.000 1.091 346 R CB -1.057 29.141 30.300 -0.170 0.000 0.900 346 R HN 0.692 nan 8.270 nan 0.000 0.405 347 Y N -0.802 119.529 120.300 0.052 0.000 2.975 347 Y HA -0.285 4.264 4.550 -0.001 0.000 0.218 347 Y C 0.362 176.303 175.900 0.068 0.000 1.125 347 Y CA 1.509 59.642 58.100 0.056 0.000 1.098 347 Y CB -1.663 36.820 38.460 0.038 0.000 1.204 347 Y HN 0.716 nan 8.280 nan 0.000 0.568 348 E N 0.618 120.917 120.200 0.165 0.000 2.115 348 E HA 0.274 4.623 4.350 -0.001 0.000 0.282 348 E C -0.657 176.035 176.600 0.153 0.000 0.987 348 E CA -0.921 55.561 56.400 0.137 0.000 0.797 348 E CB 0.405 30.158 29.700 0.089 0.000 1.086 348 E HN 0.273 nan 8.360 nan 0.000 0.397 349 H N 5.622 124.723 119.070 0.052 0.000 2.820 349 H HA 0.408 4.963 4.556 -0.001 0.000 0.278 349 H C -0.881 174.433 175.328 -0.023 0.000 1.142 349 H CA -0.248 55.807 56.048 0.012 0.000 1.346 349 H CB -0.261 29.505 29.762 0.007 0.000 1.438 349 H HN 0.467 nan 8.280 nan 0.000 0.473 350 I N 3.963 124.276 120.570 -0.428 0.000 2.686 350 I HA 0.167 4.337 4.170 -0.001 0.000 0.295 350 I C -0.584 175.137 176.117 -0.659 0.000 1.114 350 I CA -1.125 59.930 61.300 -0.407 0.000 1.038 350 I CB 2.298 40.262 38.000 -0.061 0.000 1.238 350 I HN 0.502 nan 8.210 nan 0.000 0.420 351 D N 4.297 124.405 120.400 -0.488 0.000 2.304 351 D HA 0.324 4.964 4.640 -0.001 0.000 0.247 351 D C -0.631 175.506 176.300 -0.272 0.000 1.089 351 D CA 0.117 53.865 54.000 -0.420 0.000 0.910 351 D CB 0.931 41.596 40.800 -0.224 0.000 1.199 351 D HN 0.343 nan 8.370 nan 0.000 0.426 352 H N -0.234 118.751 119.070 -0.142 0.000 2.717 352 H HA 0.410 4.966 4.556 -0.001 0.000 0.366 352 H C -0.235 174.835 175.328 -0.429 0.000 1.132 352 H CA -0.604 55.245 56.048 -0.331 0.000 1.180 352 H CB 1.551 31.064 29.762 -0.414 0.000 1.678 352 H HN 0.163 nan 8.280 nan 0.000 0.537 353 T N 0.878 115.216 114.554 -0.359 0.000 2.856 353 T HA 0.695 5.045 4.350 -0.001 0.000 0.283 353 T C -0.266 174.282 174.700 -0.253 0.000 1.008 353 T CA -0.690 61.310 62.100 -0.166 0.000 0.997 353 T CB 1.008 69.849 68.868 -0.045 0.000 0.992 353 T HN 0.206 nan 8.240 nan 0.000 0.454 354 F N 0.348 120.514 119.950 0.361 0.000 2.598 354 F HA 0.661 5.188 4.527 -0.001 0.000 0.327 354 F C 0.524 176.543 175.800 0.365 0.000 1.057 354 F CA -1.206 57.045 58.000 0.418 0.000 0.957 354 F CB 1.932 41.298 39.000 0.610 0.000 1.278 354 F HN 0.598 nan 8.300 nan 0.000 0.484 355 E N 2.205 122.672 120.200 0.446 0.000 2.279 355 E HA 0.485 4.834 4.350 -0.001 0.000 0.252 355 E C -1.490 175.278 176.600 0.280 0.000 0.894 355 E CA -0.299 56.252 56.400 0.252 0.000 0.785 355 E CB 0.946 30.579 29.700 -0.112 0.000 1.237 355 E HN 0.523 nan 8.360 nan 0.000 0.418 356 I N 2.064 122.798 120.570 0.274 0.000 2.488 356 I HA 0.341 4.511 4.170 -0.001 0.000 0.299 356 I C 0.097 176.326 176.117 0.186 0.000 0.984 356 I CA -0.763 60.661 61.300 0.208 0.000 1.250 356 I CB 1.399 39.572 38.000 0.289 0.000 1.389 356 I HN 0.333 nan 8.210 nan 0.000 0.488 357 Q N 3.685 123.583 119.800 0.163 0.000 2.356 357 Q HA 0.453 4.793 4.340 -0.001 0.000 0.270 357 Q C -1.426 174.883 176.000 0.515 0.000 1.058 357 Q CA -0.871 55.080 55.803 0.246 0.000 0.802 357 Q CB 2.746 31.507 28.738 0.039 0.000 1.303 357 Q HN 0.432 nan 8.270 nan 0.000 0.444 358 Y N 1.043 121.482 120.300 0.232 0.000 2.282 358 Y HA 0.534 5.083 4.550 -0.001 0.000 0.335 358 Y C 0.836 176.722 175.900 -0.024 0.000 1.335 358 Y CA -0.578 57.606 58.100 0.140 0.000 1.529 358 Y CB 0.842 39.361 38.460 0.097 0.000 1.429 358 Y HN 0.644 nan 8.280 nan 0.000 0.563 359 R N -0.683 119.780 120.500 -0.061 0.000 3.431 359 R HA 0.549 4.888 4.340 -0.001 0.000 0.267 359 R C -1.874 174.222 176.300 -0.339 0.000 0.910 359 R CA -0.089 55.790 56.100 -0.368 0.000 0.782 359 R CB 0.322 30.067 30.300 -0.925 0.000 1.663 359 R HN 0.629 nan 8.270 nan 0.000 0.451 360 K N 0.221 120.387 120.400 -0.390 0.000 2.639 360 K HA 0.164 4.483 4.320 -0.001 0.000 0.279 360 K C -0.700 175.694 176.600 -0.343 0.000 0.976 360 K CA 0.047 56.139 56.287 -0.324 0.000 0.861 360 K CB 0.853 33.210 32.500 -0.239 0.000 1.436 360 K HN 0.625 nan 8.250 nan 0.000 0.400 361 D N 0.593 120.797 120.400 -0.325 0.000 2.378 361 D HA -0.051 4.589 4.640 -0.001 0.000 0.222 361 D C 0.804 176.931 176.300 -0.288 0.000 0.980 361 D CA 2.125 55.901 54.000 -0.374 0.000 0.907 361 D CB 0.230 40.824 40.800 -0.343 0.000 0.899 361 D HN 0.644 nan 8.370 nan 0.000 0.527 362 T N -1.042 113.371 114.554 -0.236 0.000 3.105 362 T HA 0.542 4.892 4.350 -0.001 0.000 0.253 362 T C 0.443 175.038 174.700 -0.176 0.000 1.047 362 T CA -0.202 61.789 62.100 -0.181 0.000 0.944 362 T CB 0.802 69.585 68.868 -0.141 0.000 1.016 362 T HN 0.146 nan 8.240 nan 0.000 0.544 363 A N 0.580 123.264 122.820 -0.226 0.000 2.594 363 A HA 0.771 5.091 4.320 -0.001 0.000 0.291 363 A C -0.361 177.052 177.584 -0.285 0.000 1.105 363 A CA -0.730 51.180 52.037 -0.211 0.000 0.694 363 A CB 1.387 20.276 19.000 -0.183 0.000 1.291 363 A HN 0.061 nan 8.150 nan 0.000 0.410 364 T N -0.867 113.559 114.554 -0.213 0.000 2.928 364 T HA 0.395 4.744 4.350 -0.001 0.000 0.284 364 T C 0.500 175.089 174.700 -0.184 0.000 1.008 364 T CA -0.213 61.762 62.100 -0.208 0.000 1.057 364 T CB 0.309 69.134 68.868 -0.071 0.000 1.018 364 T HN 0.523 nan 8.240 nan 0.000 0.493 365 W N 1.947 123.207 121.300 -0.065 0.000 2.389 365 W HA -0.024 4.635 4.660 -0.001 0.000 0.267 365 W C 2.491 178.977 176.519 -0.055 0.000 1.219 365 W CA 0.767 58.059 57.345 -0.087 0.000 1.189 365 W CB -0.232 29.142 29.460 -0.144 0.000 1.129 365 W HN 0.814 nan 8.180 nan 0.000 0.581 366 K N 0.473 120.965 120.400 0.154 0.000 2.504 366 K HA -0.072 4.248 4.320 -0.001 0.000 0.195 366 K C 0.504 177.145 176.600 0.070 0.000 1.036 366 K CA 1.563 57.912 56.287 0.103 0.000 0.984 366 K CB -0.620 31.921 32.500 0.069 0.000 0.788 366 K HN 0.274 nan 8.250 nan 0.000 0.488 367 D N -0.331 120.097 120.400 0.047 0.000 2.891 367 D HA 0.247 4.887 4.640 -0.001 0.000 0.312 367 D C -0.067 176.256 176.300 0.039 0.000 1.354 367 D CA 0.203 54.220 54.000 0.027 0.000 0.838 367 D CB 0.293 41.089 40.800 -0.006 0.000 1.117 367 D HN 0.468 nan 8.370 nan 0.000 0.473 368 S N 0.283 116.037 115.700 0.090 0.000 2.722 368 S HA 0.673 5.143 4.470 -0.001 0.000 0.292 368 S C 0.415 175.072 174.600 0.095 0.000 1.135 368 S CA -0.663 57.617 58.200 0.134 0.000 1.003 368 S CB 0.855 64.219 63.200 0.273 0.000 1.067 368 S HN 0.206 nan 8.310 nan 0.000 0.546 369 K N 1.179 121.614 120.400 0.058 0.000 2.211 369 K HA 0.676 4.996 4.320 -0.001 0.000 0.275 369 K C -0.034 176.507 176.600 -0.100 0.000 1.024 369 K CA -0.169 56.038 56.287 -0.133 0.000 0.887 369 K CB 0.087 32.277 32.500 -0.516 0.000 1.084 369 K HN 1.082 nan 8.250 nan 0.000 0.463 370 T N -0.194 114.340 114.554 -0.033 0.000 3.154 370 T HA 0.374 4.723 4.350 -0.001 0.000 0.381 370 T C -0.335 174.391 174.700 0.043 0.000 1.368 370 T CA -0.615 61.506 62.100 0.035 0.000 1.155 370 T CB 0.519 69.430 68.868 0.072 0.000 1.120 370 T HN 0.599 nan 8.240 nan 0.000 0.570 371 E N 2.716 122.941 120.200 0.041 0.000 2.129 371 E HA 0.313 4.662 4.350 -0.001 0.000 0.283 371 E C -0.593 176.111 176.600 0.173 0.000 1.080 371 E CA -0.136 56.312 56.400 0.080 0.000 0.867 371 E CB 0.351 30.094 29.700 0.071 0.000 1.056 371 E HN 0.553 nan 8.360 nan 0.000 0.404 372 T N 6.525 121.181 114.554 0.170 0.000 2.758 372 T HA 0.531 4.880 4.350 -0.001 0.000 0.285 372 T C -0.393 174.431 174.700 0.207 0.000 0.981 372 T CA -0.694 61.547 62.100 0.234 0.000 0.965 372 T CB 0.044 69.054 68.868 0.235 0.000 0.927 372 T HN 0.501 nan 8.240 nan 0.000 0.448 373 L N 0.873 122.251 121.223 0.258 0.000 2.322 373 L HA 0.721 5.060 4.340 -0.001 0.000 0.252 373 L C -1.040 175.966 176.870 0.227 0.000 1.055 373 L CA -1.421 53.532 54.840 0.188 0.000 0.849 373 L CB 1.896 44.028 42.059 0.122 0.000 1.446 373 L HN 0.313 nan 8.230 nan 0.000 0.416 374 Q N 0.353 120.234 119.800 0.135 0.000 2.282 374 Q HA 0.336 4.675 4.340 -0.001 0.000 0.260 374 Q C -0.744 175.309 176.000 0.089 0.000 0.964 374 Q CA -0.632 55.247 55.803 0.126 0.000 0.880 374 Q CB 1.626 30.395 28.738 0.052 0.000 1.286 374 Q HN 0.773 nan 8.270 nan 0.000 0.445 375 N N -0.204 118.602 118.700 0.177 0.000 2.678 375 N HA -0.251 4.489 4.740 -0.001 0.000 0.249 375 N C -0.940 174.339 175.510 -0.385 0.000 1.119 375 N CA 0.987 54.065 53.050 0.046 0.000 0.718 375 N CB -0.755 37.724 38.487 -0.012 0.000 1.060 375 N HN 0.642 nan 8.380 nan 0.000 0.552 376 A N -0.514 122.048 122.820 -0.431 0.000 2.271 376 A HA 0.584 4.904 4.320 -0.001 0.000 0.288 376 A C 0.549 177.174 177.584 -1.598 0.000 1.094 376 A CA -0.168 51.374 52.037 -0.825 0.000 0.828 376 A CB 0.566 19.231 19.000 -0.558 0.000 1.091 376 A HN 0.446 nan 8.150 nan 0.000 0.493 377 H N -0.518 117.882 119.070 -1.117 0.000 3.182 377 H HA 0.441 4.996 4.556 -0.001 0.000 0.254 377 H C -0.624 174.138 175.328 -0.942 0.000 1.197 377 H CA 0.420 55.779 56.048 -1.149 0.000 1.061 377 H CB 0.563 30.078 29.762 -0.412 0.000 1.722 377 H HN 0.522 nan 8.280 nan 0.000 0.662 378 S N 0.202 115.247 115.700 -1.091 0.000 2.688 378 S HA 0.508 4.977 4.470 -0.001 0.000 0.266 378 S C -1.012 173.426 174.600 -0.270 0.000 1.061 378 S CA -0.671 57.285 58.200 -0.407 0.000 0.844 378 S CB 1.845 64.979 63.200 -0.111 0.000 1.103 378 S HN 0.353 nan 8.310 nan 0.000 0.471 379 M N 0.485 120.087 119.600 0.003 0.000 3.213 379 M HA 0.988 5.468 4.480 -0.001 0.000 0.278 379 M C -1.527 174.815 176.300 0.070 0.000 1.332 379 M CA -0.961 54.371 55.300 0.053 0.000 0.810 379 M CB 1.197 33.903 32.600 0.178 0.000 1.676 379 M HN 0.742 nan 8.290 nan 0.000 0.463 380 A N 0.170 123.045 122.820 0.092 0.000 2.330 380 A HA 1.073 5.393 4.320 -0.001 0.000 0.329 380 A C -0.810 176.865 177.584 0.151 0.000 1.135 380 A CA -0.143 51.944 52.037 0.083 0.000 0.817 380 A CB 1.583 20.617 19.000 0.058 0.000 1.269 380 A HN 2.158 nan 8.150 nan 0.000 0.469 381 L N -0.175 121.116 121.223 0.113 0.000 2.789 381 L HA 0.848 5.187 4.340 -0.001 0.000 0.258 381 L C -3.174 173.743 176.870 0.079 0.000 0.966 381 L CA -1.107 53.823 54.840 0.150 0.000 0.916 381 L CB 1.664 43.808 42.059 0.142 0.000 1.475 381 L HN 0.734 nan 8.230 nan 0.000 0.418 382 P HA 0.677 nan 4.420 nan 0.000 0.228 382 P C -0.068 177.267 177.300 0.059 0.000 1.714 382 P CA 0.428 63.566 63.100 0.064 0.000 1.253 382 P CB 1.420 33.162 31.700 0.070 0.000 1.486 383 A N 3.974 126.828 122.820 0.057 0.000 2.404 383 A HA 0.542 4.862 4.320 -0.001 0.000 0.258 383 A C 0.825 178.437 177.584 0.047 0.000 1.644 383 A CA 0.339 52.417 52.037 0.068 0.000 0.847 383 A CB -0.345 18.740 19.000 0.141 0.000 1.473 383 A HN 0.600 nan 8.150 nan 0.000 0.602 384 L N -6.267 114.982 121.223 0.043 0.000 3.317 384 L HA 0.825 5.164 4.340 -0.001 0.000 0.224 384 L C 1.105 177.989 176.870 0.023 0.000 1.944 384 L CA 0.196 55.051 54.840 0.024 0.000 1.937 384 L CB 0.351 42.414 42.059 0.007 0.000 1.936 384 L HN 0.541 nan 8.230 nan 0.000 0.556 385 E N -0.567 119.638 120.200 0.008 0.000 2.463 385 E HA 0.523 4.872 4.350 -0.001 0.000 0.193 385 E C -1.229 175.371 176.600 -0.001 0.000 1.041 385 E CA -0.091 56.312 56.400 0.006 0.000 0.879 385 E CB -1.124 28.575 29.700 -0.002 0.000 0.997 385 E HN 0.747 nan 8.360 nan 0.000 0.478 386 P HA 0.824 nan 4.420 nan 0.000 0.299 386 P C 0.090 177.388 177.300 -0.004 0.000 1.323 386 P CA 0.513 63.593 63.100 -0.032 0.000 0.896 386 P CB 1.453 33.105 31.700 -0.081 0.000 1.081 387 S N -0.314 115.379 115.700 -0.012 0.000 3.025 387 S HA 0.582 5.052 4.470 -0.001 0.000 0.251 387 S C 0.703 175.299 174.600 -0.007 0.000 0.954 387 S CA 0.958 59.185 58.200 0.046 0.000 1.092 387 S CB -0.343 62.904 63.200 0.078 0.000 1.079 387 S HN 1.040 nan 8.310 nan 0.000 0.543 388 T N 1.223 115.712 114.554 -0.108 0.000 3.855 388 T HA 0.396 4.746 4.350 -0.001 0.000 0.313 388 T C 0.111 174.697 174.700 -0.190 0.000 0.938 388 T CA -0.472 61.565 62.100 -0.106 0.000 1.011 388 T CB -0.145 68.683 68.868 -0.066 0.000 1.188 388 T HN 0.522 nan 8.240 nan 0.000 0.477 389 R N 0.573 120.854 120.500 -0.366 0.000 2.297 389 R HA 0.675 5.015 4.340 -0.001 0.000 0.308 389 R C -1.257 174.728 176.300 -0.525 0.000 1.029 389 R CA -0.741 55.100 56.100 -0.432 0.000 0.929 389 R CB 0.879 30.892 30.300 -0.479 0.000 1.046 389 R HN 0.053 nan 8.270 nan 0.000 0.461 390 Y N 1.416 121.395 120.300 -0.534 0.000 2.411 390 Y HA 0.244 4.794 4.550 -0.001 0.000 0.333 390 Y C 0.517 176.093 175.900 -0.539 0.000 1.186 390 Y CA 0.016 57.842 58.100 -0.458 0.000 1.381 390 Y CB 1.095 39.336 38.460 -0.365 0.000 1.273 390 Y HN 0.818 nan 8.280 nan 0.000 0.546 391 W N 1.056 122.197 121.300 -0.264 0.000 0.925 391 W HA 0.602 5.261 4.660 -0.001 0.000 0.329 391 W C -1.256 175.425 176.519 0.269 0.000 0.987 391 W CA -1.117 56.204 57.345 -0.040 0.000 0.869 391 W CB -0.828 28.463 29.460 -0.282 0.000 0.867 391 W HN 1.018 nan 8.180 nan 0.000 0.452 392 A N 2.027 125.017 122.820 0.284 0.000 2.679 392 A HA 0.868 5.187 4.320 -0.001 0.000 0.288 392 A C -0.739 176.816 177.584 -0.047 0.000 1.160 392 A CA -0.697 51.422 52.037 0.137 0.000 0.763 392 A CB 0.969 20.010 19.000 0.068 0.000 1.270 392 A HN 0.721 nan 8.150 nan 0.000 0.417 393 R N 1.372 121.767 120.500 -0.174 0.000 2.510 393 R HA 0.609 4.948 4.340 -0.001 0.000 0.287 393 R C -1.969 174.280 176.300 -0.086 0.000 1.084 393 R CA -0.352 55.450 56.100 -0.498 0.000 0.934 393 R CB 2.430 31.795 30.300 -1.558 0.000 1.201 393 R HN 0.448 nan 8.270 nan 0.000 0.431 394 V N 4.028 124.081 119.914 0.233 0.000 2.623 394 V HA 0.534 4.653 4.120 -0.001 0.000 0.304 394 V C -0.373 175.847 176.094 0.210 0.000 1.054 394 V CA -0.872 61.548 62.300 0.200 0.000 0.882 394 V CB 2.221 33.911 31.823 -0.221 0.000 1.002 394 V HN 0.666 nan 8.190 nan 0.000 0.424 395 R N 2.232 122.772 120.500 0.067 0.000 2.732 395 R HA 0.908 5.248 4.340 -0.001 0.000 0.278 395 R C -1.442 174.983 176.300 0.208 0.000 0.976 395 R CA -0.720 55.286 56.100 -0.157 0.000 0.963 395 R CB 2.480 32.330 30.300 -0.750 0.000 1.150 395 R HN 0.519 nan 8.270 nan 0.000 0.478 396 V N 1.573 121.594 119.914 0.179 0.000 2.823 396 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 396 V C -0.343 175.722 176.094 -0.048 0.000 1.072 396 V CA -0.910 61.388 62.300 -0.003 0.000 0.937 396 V CB 2.118 33.888 31.823 -0.088 0.000 1.013 396 V HN 0.712 nan 8.190 nan 0.000 0.430 397 R N 0.671 121.015 120.500 -0.260 0.000 2.764 397 R HA 0.573 4.912 4.340 -0.001 0.000 0.270 397 R C -1.173 174.961 176.300 -0.278 0.000 1.014 397 R CA -0.568 55.315 56.100 -0.363 0.000 0.904 397 R CB 2.376 32.228 30.300 -0.748 0.000 1.236 397 R HN 0.745 nan 8.270 nan 0.000 0.466 398 T N 1.881 116.301 114.554 -0.224 0.000 2.794 398 T HA 0.113 4.462 4.350 -0.001 0.000 0.304 398 T C 0.291 174.918 174.700 -0.122 0.000 0.973 398 T CA -0.244 61.792 62.100 -0.106 0.000 0.972 398 T CB 0.576 69.397 68.868 -0.079 0.000 0.952 398 T HN 0.535 nan 8.240 nan 0.000 0.509 399 S N 1.287 116.925 115.700 -0.104 0.000 2.519 399 S HA 0.517 4.987 4.470 -0.001 0.000 0.245 399 S C 0.866 175.416 174.600 -0.083 0.000 1.152 399 S CA -0.942 57.201 58.200 -0.095 0.000 1.175 399 S CB -0.189 62.959 63.200 -0.087 0.000 0.829 399 S HN 0.796 nan 8.310 nan 0.000 0.472 400 R N -0.014 120.432 120.500 -0.090 0.000 3.029 400 R HA 0.774 5.113 4.340 -0.001 0.000 0.239 400 R C 0.752 176.967 176.300 -0.143 0.000 1.351 400 R CA -0.324 55.705 56.100 -0.117 0.000 1.052 400 R CB -1.073 29.139 30.300 -0.147 0.000 1.354 400 R HN 0.240 nan 8.270 nan 0.000 0.499 401 T N 0.271 114.702 114.554 -0.205 0.000 3.194 401 T HA 0.118 4.467 4.350 -0.001 0.000 0.251 401 T C 1.152 175.642 174.700 -0.350 0.000 1.132 401 T CA 0.865 62.733 62.100 -0.388 0.000 1.028 401 T CB -0.225 68.430 68.868 -0.356 0.000 0.976 401 T HN 0.854 nan 8.240 nan 0.000 0.535 402 G N 0.408 109.108 108.800 -0.167 0.000 3.316 402 G HA2 0.190 4.150 3.960 -0.001 0.000 0.255 402 G HA3 0.190 4.150 3.960 -0.001 0.000 0.255 402 G C 0.606 175.501 174.900 -0.008 0.000 0.880 402 G CA -0.466 44.586 45.100 -0.081 0.000 1.956 402 G HN 0.172 nan 8.290 nan 0.000 0.634 403 Y N 0.836 121.105 120.300 -0.052 0.000 2.477 403 Y HA -0.321 4.228 4.550 -0.001 0.000 0.220 403 Y C 1.559 177.410 175.900 -0.083 0.000 1.384 403 Y CA 1.822 59.885 58.100 -0.061 0.000 0.932 403 Y CB -0.402 38.030 38.460 -0.047 0.000 0.714 403 Y HN 0.519 nan 8.280 nan 0.000 0.552 404 N N -2.757 116.005 118.700 0.103 0.000 3.039 404 N HA 0.494 5.234 4.740 -0.001 0.000 0.257 404 N C -0.363 175.111 175.510 -0.061 0.000 1.497 404 N CA -0.007 53.034 53.050 -0.016 0.000 0.861 404 N CB 1.933 40.383 38.487 -0.062 0.000 1.479 404 N HN 0.339 nan 8.380 nan 0.000 0.547 405 G N 0.144 108.877 108.800 -0.112 0.000 2.474 405 G HA2 0.428 4.387 3.960 -0.001 0.000 0.234 405 G HA3 0.428 4.387 3.960 -0.001 0.000 0.234 405 G C -1.985 172.820 174.900 -0.158 0.000 1.204 405 G CA -0.440 44.588 45.100 -0.119 0.000 0.939 405 G HN 0.428 nan 8.290 nan 0.000 0.491 406 I N -0.472 120.005 120.570 -0.154 0.000 2.865 406 I HA 0.397 4.566 4.170 -0.001 0.000 0.302 406 I C -0.709 175.329 176.117 -0.132 0.000 1.140 406 I CA -0.850 60.360 61.300 -0.151 0.000 1.021 406 I CB 2.597 40.551 38.000 -0.076 0.000 1.233 406 I HN 0.652 nan 8.210 nan 0.000 0.427 407 W N 4.025 125.229 121.300 -0.161 0.000 2.343 407 W HA 0.040 4.699 4.660 -0.001 0.000 0.337 407 W C 0.953 177.323 176.519 -0.250 0.000 1.320 407 W CA -0.122 57.087 57.345 -0.226 0.000 1.290 407 W CB 0.589 29.880 29.460 -0.282 0.000 1.206 407 W HN 0.454 nan 8.180 nan 0.000 0.565 408 S N 2.578 118.317 115.700 0.065 0.000 2.614 408 S HA 0.196 4.665 4.470 -0.001 0.000 0.265 408 S C 0.145 174.638 174.600 -0.179 0.000 1.303 408 S CA -1.143 57.022 58.200 -0.059 0.000 1.000 408 S CB 0.981 64.152 63.200 -0.049 0.000 0.935 408 S HN 0.425 nan 8.310 nan 0.000 0.551 409 E N 0.003 120.117 120.200 -0.144 0.000 2.428 409 E HA 0.084 4.434 4.350 -0.001 0.000 0.257 409 E C -0.364 176.130 176.600 -0.176 0.000 1.197 409 E CA -0.004 56.292 56.400 -0.172 0.000 0.974 409 E CB 0.301 29.965 29.700 -0.061 0.000 0.976 409 E HN 0.747 nan 8.360 nan 0.000 0.463 410 W N 0.424 121.649 121.300 -0.126 0.000 2.129 410 W HA 0.025 4.684 4.660 -0.001 0.000 0.349 410 W C 1.523 177.955 176.519 -0.145 0.000 1.279 410 W CA -0.455 56.781 57.345 -0.181 0.000 1.306 410 W CB 0.464 29.761 29.460 -0.271 0.000 1.140 410 W HN 0.436 nan 8.180 nan 0.000 0.613 411 S N 0.274 116.088 115.700 0.189 0.000 2.232 411 S HA 0.399 4.868 4.470 -0.001 0.000 0.240 411 S C -0.536 174.059 174.600 -0.009 0.000 1.224 411 S CA -0.616 57.609 58.200 0.042 0.000 1.019 411 S CB 0.209 63.401 63.200 -0.012 0.000 1.039 411 S HN 0.523 nan 8.310 nan 0.000 0.439 412 E N 0.075 120.247 120.200 -0.047 0.000 2.256 412 E HA 0.546 4.895 4.350 -0.001 0.000 0.268 412 E C -1.406 175.128 176.600 -0.110 0.000 0.877 412 E CA -0.878 55.480 56.400 -0.070 0.000 0.757 412 E CB 2.015 31.689 29.700 -0.043 0.000 1.183 412 E HN 0.741 nan 8.360 nan 0.000 0.418 413 A N 3.936 126.649 122.820 -0.179 0.000 2.541 413 A HA 0.061 4.380 4.320 -0.001 0.000 0.293 413 A C 0.016 177.369 177.584 -0.384 0.000 1.307 413 A CA -0.186 51.658 52.037 -0.322 0.000 0.978 413 A CB -0.240 18.382 19.000 -0.630 0.000 1.111 413 A HN 0.345 nan 8.150 nan 0.000 0.535 414 R N 2.843 123.254 120.500 -0.148 0.000 2.609 414 R HA 0.199 4.539 4.340 -0.001 0.000 0.271 414 R C 0.739 177.036 176.300 -0.006 0.000 1.403 414 R CA 0.485 56.561 56.100 -0.040 0.000 1.138 414 R CB -0.918 29.422 30.300 0.067 0.000 1.142 414 R HN 0.791 nan 8.270 nan 0.000 0.559 415 S N 3.846 119.469 115.700 -0.127 0.000 2.752 415 S HA 0.078 4.547 4.470 -0.001 0.000 0.329 415 S C 0.236 174.893 174.600 0.094 0.000 1.204 415 S CA -0.190 57.996 58.200 -0.023 0.000 1.252 415 S CB -0.440 62.867 63.200 0.178 0.000 1.053 415 S HN 0.585 nan 8.310 nan 0.000 0.533 416 W N 0.000 121.304 121.300 0.006 0.000 2.388 416 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 416 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 416 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 416 W HN 0.000 nan 8.180 nan 0.000 0.535