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 1oad_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYQPTPEDRF TFGLWTVGWE GRDPFGDATR RALDPVESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDSEREEH VKRFRQALDD TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA ETYVAWGGRE GAESGGAKDV DATA SEQUENCE RDALDRMKEA FDLLGEYVTS QGYDIRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQNG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYS GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELARP TAADGLQALL DATA SEQUENCE DDRSAFEEFD VDAAAARGMA FERLDQLAMD HLLGARG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 Y N 1.635 121.977 120.300 0.069 0.000 3.078 3 Y HA -0.154 4.396 4.550 0.001 0.000 0.202 3 Y C -0.306 175.654 175.900 0.100 0.000 1.322 3 Y CA 0.608 58.764 58.100 0.094 0.000 1.118 3 Y CB -1.885 36.624 38.460 0.082 0.000 1.343 3 Y HN 0.597 nan 8.280 nan 0.000 0.499 4 Q N 1.741 121.647 119.800 0.176 0.000 2.331 4 Q HA 0.341 4.682 4.340 0.001 0.000 0.257 4 Q C -1.976 174.138 176.000 0.190 0.000 0.957 4 Q CA -1.774 54.120 55.803 0.152 0.000 0.923 4 Q CB 1.270 30.063 28.738 0.092 0.000 1.212 4 Q HN 0.187 nan 8.270 nan 0.000 0.443 5 P HA 0.203 nan 4.420 nan 0.000 0.274 5 P C -0.418 177.019 177.300 0.228 0.000 1.231 5 P CA -0.122 63.173 63.100 0.326 0.000 0.790 5 P CB 0.892 32.841 31.700 0.414 0.000 0.951 6 T N -2.946 111.735 114.554 0.211 0.000 2.865 6 T HA 0.448 4.798 4.350 0.001 0.000 0.294 6 T C -2.374 172.410 174.700 0.139 0.000 1.119 6 T CA -2.087 60.099 62.100 0.142 0.000 1.007 6 T CB 1.183 70.104 68.868 0.089 0.000 1.225 6 T HN -0.036 nan 8.240 nan 0.000 0.515 7 P HA -0.060 nan 4.420 nan 0.000 0.217 7 P C 0.977 178.351 177.300 0.123 0.000 1.148 7 P CA 1.047 64.256 63.100 0.182 0.000 0.828 7 P CB -0.008 31.782 31.700 0.151 0.000 0.783 8 E N -0.711 119.508 120.200 0.032 0.000 2.333 8 E HA -0.145 4.206 4.350 0.001 0.000 0.198 8 E C 1.314 177.797 176.600 -0.195 0.000 1.007 8 E CA 0.897 57.261 56.400 -0.059 0.000 0.845 8 E CB -1.051 28.629 29.700 -0.035 0.000 0.766 8 E HN 0.347 nan 8.360 nan 0.000 0.507 9 D N 0.222 120.469 120.400 -0.254 0.000 2.363 9 D HA -0.000 4.640 4.640 0.001 0.000 0.220 9 D C -0.007 175.781 176.300 -0.853 0.000 0.994 9 D CA 0.199 53.853 54.000 -0.576 0.000 0.890 9 D CB 0.097 40.473 40.800 -0.707 0.000 0.906 9 D HN 0.111 nan 8.370 nan 0.000 0.530 10 R N -0.581 119.554 120.500 -0.609 0.000 3.531 10 R HA -0.186 4.155 4.340 0.001 0.000 0.280 10 R C -0.721 175.303 176.300 -0.459 0.000 1.130 10 R CA 0.112 55.805 56.100 -0.678 0.000 0.757 10 R CB -2.468 27.422 30.300 -0.684 0.000 1.218 10 R HN 0.057 nan 8.270 nan 0.000 0.454 11 F N 0.819 120.723 119.950 -0.077 0.000 2.427 11 F HA 0.317 4.844 4.527 0.001 0.000 0.352 11 F C 1.531 177.374 175.800 0.072 0.000 1.100 11 F CA 0.018 57.982 58.000 -0.060 0.000 1.191 11 F CB 1.196 40.290 39.000 0.156 0.000 1.128 11 F HN 0.049 nan 8.300 nan 0.000 0.533 12 T N -0.126 114.504 114.554 0.127 0.000 2.901 12 T HA 0.831 5.181 4.350 0.001 0.000 0.293 12 T C -1.143 173.542 174.700 -0.026 0.000 1.084 12 T CA -0.846 61.399 62.100 0.242 0.000 1.008 12 T CB 1.798 70.866 68.868 0.335 0.000 1.170 12 T HN 0.186 nan 8.240 nan 0.000 0.509 13 F N -0.389 119.709 119.950 0.246 0.000 2.591 13 F HA 0.644 5.171 4.527 0.001 0.000 0.309 13 F C 0.823 176.614 175.800 -0.014 0.000 1.098 13 F CA -0.858 57.170 58.000 0.047 0.000 0.937 13 F CB 2.078 41.173 39.000 0.159 0.000 1.250 13 F HN 1.053 nan 8.300 nan 0.000 0.447 14 G N 2.495 111.128 108.800 -0.278 0.000 2.380 14 G HA2 0.272 4.232 3.960 0.001 0.000 0.242 14 G HA3 0.272 4.232 3.960 0.001 0.000 0.242 14 G C 0.892 175.521 174.900 -0.452 0.000 1.298 14 G CA -0.412 44.144 45.100 -0.907 0.000 0.878 14 G HN 0.834 nan 8.290 nan 0.000 0.542 15 L N 1.057 122.305 121.223 0.041 0.000 2.127 15 L HA -0.120 4.220 4.340 0.001 0.000 0.211 15 L C 2.502 179.487 176.870 0.192 0.000 1.089 15 L CA 1.589 56.554 54.840 0.209 0.000 0.757 15 L CB -0.269 41.987 42.059 0.328 0.000 0.899 15 L HN 0.963 nan 8.230 nan 0.000 0.434 16 W N -0.354 121.121 121.300 0.290 0.000 2.937 16 W HA -0.007 4.653 4.660 0.001 0.000 0.245 16 W C 2.126 178.759 176.519 0.189 0.000 1.306 16 W CA 0.744 58.244 57.345 0.258 0.000 1.470 16 W CB -1.230 28.419 29.460 0.314 0.000 1.132 16 W HN 0.047 nan 8.180 nan 0.000 0.675 17 T N -0.496 113.828 114.554 -0.382 0.000 2.764 17 T HA -0.167 4.184 4.350 0.001 0.000 0.243 17 T C 1.890 176.406 174.700 -0.306 0.000 1.065 17 T CA 1.978 63.830 62.100 -0.414 0.000 1.219 17 T CB -1.206 67.433 68.868 -0.382 0.000 0.918 17 T HN 0.274 nan 8.240 nan 0.000 0.409 18 V N 0.395 120.188 119.914 -0.201 0.000 2.720 18 V HA 0.228 4.349 4.120 0.001 0.000 0.256 18 V C 2.539 178.586 176.094 -0.078 0.000 1.082 18 V CA 1.574 63.747 62.300 -0.212 0.000 1.101 18 V CB -1.715 30.005 31.823 -0.171 0.000 0.693 18 V HN 0.662 nan 8.190 nan 0.000 0.479 19 G N -1.226 107.612 108.800 0.063 0.000 2.920 19 G HA2 -0.081 3.879 3.960 0.001 0.000 0.208 19 G HA3 -0.081 3.879 3.960 0.001 0.000 0.208 19 G C 0.230 175.259 174.900 0.215 0.000 1.159 19 G CA -0.345 44.849 45.100 0.156 0.000 0.784 19 G HN 0.659 nan 8.290 nan 0.000 0.535 20 W N 1.987 123.278 121.300 -0.014 0.000 2.381 20 W HA 0.270 4.931 4.660 0.001 0.000 0.321 20 W C 0.838 177.350 176.519 -0.011 0.000 1.407 20 W CA -0.726 56.624 57.345 0.008 0.000 1.274 20 W CB 0.613 30.047 29.460 -0.043 0.000 1.310 20 W HN 0.208 nan 8.180 nan 0.000 0.551 21 E N 3.545 123.484 120.200 -0.435 0.000 2.482 21 E HA 0.067 4.418 4.350 0.001 0.000 0.196 21 E C 1.583 177.645 176.600 -0.896 0.000 1.047 21 E CA 0.716 56.827 56.400 -0.481 0.000 0.869 21 E CB -0.022 29.522 29.700 -0.260 0.000 0.836 21 E HN 0.917 nan 8.360 nan 0.000 0.520 22 G N 2.381 110.038 108.800 -1.905 0.000 2.141 22 G HA2 -0.310 3.650 3.960 0.001 0.000 0.231 22 G HA3 -0.310 3.650 3.960 0.001 0.000 0.231 22 G C 0.209 174.522 174.900 -0.978 0.000 0.984 22 G CA -0.020 43.911 45.100 -1.947 0.000 0.660 22 G HN 0.215 nan 8.290 nan 0.000 0.525 23 R N 0.957 121.087 120.500 -0.617 0.000 2.296 23 R HA 0.438 4.779 4.340 0.001 0.000 0.323 23 R C 0.209 176.593 176.300 0.140 0.000 1.067 23 R CA 0.460 56.477 56.100 -0.138 0.000 0.946 23 R CB 0.212 30.466 30.300 -0.075 0.000 0.991 23 R HN 0.471 nan 8.270 nan 0.000 0.448 24 D N 4.268 124.753 120.400 0.141 0.000 2.621 24 D HA 0.337 4.978 4.640 0.001 0.000 0.255 24 D C -1.838 174.476 176.300 0.024 0.000 1.122 24 D CA -1.809 52.312 54.000 0.200 0.000 1.096 24 D CB 0.526 41.481 40.800 0.259 0.000 1.282 24 D HN 0.169 nan 8.370 nan 0.000 0.619 25 P HA -0.014 nan 4.420 nan 0.000 0.218 25 P C 0.311 177.184 177.300 -0.711 0.000 1.148 25 P CA 1.191 64.035 63.100 -0.427 0.000 0.822 25 P CB -0.049 31.320 31.700 -0.552 0.000 0.784 26 F N -1.362 118.577 119.950 -0.018 0.000 2.764 26 F HA 0.519 5.047 4.527 0.001 0.000 0.310 26 F C 1.061 176.847 175.800 -0.024 0.000 1.124 26 F CA -0.335 57.650 58.000 -0.025 0.000 1.252 26 F CB 0.956 39.933 39.000 -0.039 0.000 1.010 26 F HN -0.137 nan 8.300 nan 0.000 0.518 27 G N -0.669 108.171 108.800 0.066 0.000 2.703 27 G HA2 0.362 4.323 3.960 0.001 0.000 0.294 27 G HA3 0.362 4.323 3.960 0.001 0.000 0.294 27 G C -1.804 173.083 174.900 -0.021 0.000 1.451 27 G CA -0.699 44.420 45.100 0.033 0.000 0.869 27 G HN -0.218 nan 8.290 nan 0.000 0.516 28 D N 0.212 120.587 120.400 -0.041 0.000 2.377 28 D HA 0.532 5.172 4.640 0.001 0.000 0.245 28 D C 1.042 177.268 176.300 -0.123 0.000 1.196 28 D CA 0.383 54.342 54.000 -0.069 0.000 0.962 28 D CB 1.350 42.117 40.800 -0.055 0.000 1.127 28 D HN 0.641 nan 8.370 nan 0.000 0.471 29 A N -0.070 122.664 122.820 -0.143 0.000 2.531 29 A HA 0.263 4.583 4.320 0.001 0.000 0.236 29 A C 1.141 178.601 177.584 -0.207 0.000 1.062 29 A CA 0.379 52.284 52.037 -0.221 0.000 0.760 29 A CB -0.032 18.860 19.000 -0.179 0.000 0.995 29 A HN 0.626 nan 8.150 nan 0.000 0.501 30 T N -0.524 113.862 114.554 -0.279 0.000 3.023 30 T HA 0.306 4.657 4.350 0.001 0.000 0.253 30 T C 0.652 175.188 174.700 -0.273 0.000 1.038 30 T CA 0.014 61.971 62.100 -0.238 0.000 0.962 30 T CB 0.032 68.759 68.868 -0.235 0.000 1.018 30 T HN 0.662 nan 8.240 nan 0.000 0.521 31 R N 1.186 121.500 120.500 -0.311 0.000 2.795 31 R HA 0.608 4.949 4.340 0.001 0.000 0.275 31 R C -0.518 175.700 176.300 -0.138 0.000 0.981 31 R CA -1.134 54.760 56.100 -0.343 0.000 0.917 31 R CB 2.110 32.082 30.300 -0.546 0.000 1.202 31 R HN 0.363 nan 8.270 nan 0.000 0.469 32 R N 0.669 121.178 120.500 0.014 0.000 2.615 32 R HA 0.525 4.865 4.340 0.001 0.000 0.270 32 R C -0.267 176.166 176.300 0.222 0.000 1.081 32 R CA -0.434 55.744 56.100 0.130 0.000 1.154 32 R CB 0.508 30.924 30.300 0.194 0.000 1.063 32 R HN 0.561 nan 8.270 nan 0.000 0.519 33 A N 2.875 125.775 122.820 0.134 0.000 2.483 33 A HA 0.242 4.563 4.320 0.001 0.000 0.238 33 A C -0.010 177.661 177.584 0.145 0.000 1.070 33 A CA -0.447 51.669 52.037 0.133 0.000 0.770 33 A CB 0.110 19.167 19.000 0.095 0.000 1.008 33 A HN 0.626 nan 8.150 nan 0.000 0.497 34 L N 1.908 123.211 121.223 0.133 0.000 2.307 34 L HA 0.259 4.600 4.340 0.001 0.000 0.282 34 L C 0.305 177.230 176.870 0.091 0.000 1.051 34 L CA -0.758 54.128 54.840 0.077 0.000 0.804 34 L CB 1.291 43.405 42.059 0.092 0.000 1.197 34 L HN 0.738 nan 8.230 nan 0.000 0.431 35 D N 4.070 124.512 120.400 0.069 0.000 2.389 35 D HA 0.093 4.733 4.640 0.001 0.000 0.247 35 D C -1.743 174.624 176.300 0.113 0.000 1.128 35 D CA -1.534 52.521 54.000 0.091 0.000 0.884 35 D CB 2.069 42.913 40.800 0.072 0.000 1.194 35 D HN 0.228 nan 8.370 nan 0.000 0.441 36 P HA -0.157 nan 4.420 nan 0.000 0.218 36 P C 1.562 178.993 177.300 0.218 0.000 1.146 36 P CA 0.550 63.755 63.100 0.174 0.000 0.813 36 P CB 0.325 32.087 31.700 0.104 0.000 0.778 37 V N 0.228 120.245 119.914 0.171 0.000 2.332 37 V HA -0.269 3.851 4.120 0.001 0.000 0.248 37 V C 2.246 178.377 176.094 0.061 0.000 1.055 37 V CA 1.918 64.290 62.300 0.120 0.000 1.038 37 V CB -1.184 30.687 31.823 0.081 0.000 0.651 37 V HN 0.236 nan 8.190 nan 0.000 0.450 38 E N 0.161 120.391 120.200 0.049 0.000 2.077 38 E HA -0.175 4.176 4.350 0.001 0.000 0.193 38 E C 2.393 178.986 176.600 -0.012 0.000 0.989 38 E CA 1.612 58.010 56.400 -0.005 0.000 0.800 38 E CB -0.270 29.425 29.700 -0.007 0.000 0.746 38 E HN 0.533 nan 8.360 nan 0.000 0.452 39 S N 0.646 116.414 115.700 0.113 0.000 2.368 39 S HA -0.120 4.351 4.470 0.001 0.000 0.225 39 S C 2.268 176.920 174.600 0.086 0.000 1.030 39 S CA 0.869 59.184 58.200 0.191 0.000 0.999 39 S CB -0.179 63.186 63.200 0.276 0.000 0.844 39 S HN 0.053 nan 8.310 nan 0.000 0.459 40 V N 2.096 122.078 119.914 0.113 0.000 2.332 40 V HA -0.207 3.913 4.120 0.001 0.000 0.248 40 V C 2.459 178.537 176.094 -0.027 0.000 1.055 40 V CA 1.748 64.090 62.300 0.071 0.000 1.038 40 V CB -0.615 31.252 31.823 0.074 0.000 0.651 40 V HN 0.387 nan 8.190 nan 0.000 0.450 41 R N -0.665 119.795 120.500 -0.066 0.000 2.073 41 R HA -0.043 4.297 4.340 0.001 0.000 0.229 41 R C 2.565 178.740 176.300 -0.209 0.000 1.120 41 R CA 0.844 56.874 56.100 -0.117 0.000 0.967 41 R CB -0.291 29.944 30.300 -0.109 0.000 0.862 41 R HN 0.351 nan 8.270 nan 0.000 0.436 42 R N 0.890 121.176 120.500 -0.358 0.000 2.092 42 R HA -0.048 4.292 4.340 0.001 0.000 0.231 42 R C 2.282 178.290 176.300 -0.486 0.000 1.119 42 R CA 1.075 56.796 56.100 -0.632 0.000 0.970 42 R CB -0.658 28.781 30.300 -1.435 0.000 0.864 42 R HN 0.279 nan 8.270 nan 0.000 0.440 43 L N 0.189 121.228 121.223 -0.306 0.000 2.083 43 L HA -0.111 4.230 4.340 0.001 0.000 0.209 43 L C 2.559 179.399 176.870 -0.050 0.000 1.083 43 L CA 1.257 56.009 54.840 -0.147 0.000 0.752 43 L CB -0.585 41.448 42.059 -0.042 0.000 0.899 43 L HN 0.139 nan 8.230 nan 0.000 0.433 44 A N -0.145 122.646 122.820 -0.049 0.000 1.933 44 A HA -0.216 4.105 4.320 0.001 0.000 0.218 44 A C 2.130 179.694 177.584 -0.033 0.000 1.175 44 A CA 1.526 53.554 52.037 -0.014 0.000 0.628 44 A CB -0.389 18.590 19.000 -0.035 0.000 0.814 44 A HN 0.442 nan 8.150 nan 0.000 0.444 45 E N -0.216 119.926 120.200 -0.095 0.000 2.153 45 E HA -0.117 4.234 4.350 0.001 0.000 0.194 45 E C 1.500 178.069 176.600 -0.053 0.000 0.988 45 E CA 0.927 57.275 56.400 -0.087 0.000 0.811 45 E CB -0.243 29.369 29.700 -0.145 0.000 0.746 45 E HN 0.631 nan 8.360 nan 0.000 0.466 46 L N -0.621 120.568 121.223 -0.057 0.000 2.610 46 L HA 0.082 4.422 4.340 0.001 0.000 0.232 46 L C 1.314 178.227 176.870 0.071 0.000 1.149 46 L CA 0.487 55.326 54.840 -0.002 0.000 0.872 46 L CB 0.042 42.089 42.059 -0.020 0.000 0.992 46 L HN 0.325 nan 8.230 nan 0.000 0.447 47 G N -0.439 108.417 108.800 0.092 0.000 2.148 47 G HA2 -0.182 3.778 3.960 0.001 0.000 0.203 47 G HA3 -0.182 3.778 3.960 0.001 0.000 0.203 47 G C 0.338 175.398 174.900 0.266 0.000 0.993 47 G CA -0.141 45.056 45.100 0.162 0.000 0.661 47 G HN 0.444 nan 8.290 nan 0.000 0.518 48 A N -0.644 122.335 122.820 0.266 0.000 2.346 48 A HA 0.669 4.990 4.320 0.001 0.000 0.252 48 A C 0.842 178.617 177.584 0.318 0.000 1.089 48 A CA 1.151 53.431 52.037 0.406 0.000 0.797 48 A CB 0.446 19.714 19.000 0.446 0.000 1.047 48 A HN 1.133 nan 8.150 nan 0.000 0.494 49 H N -0.713 118.495 119.070 0.230 0.000 2.553 49 H HA 0.424 4.981 4.556 0.001 0.000 0.276 49 H C 0.751 176.155 175.328 0.127 0.000 0.979 49 H CA 1.307 57.428 56.048 0.122 0.000 1.268 49 H CB 0.354 30.150 29.762 0.058 0.000 1.450 49 H HN 0.952 nan 8.280 nan 0.000 0.527 50 G N -0.644 108.310 108.800 0.258 0.000 2.489 50 G HA2 0.432 4.393 3.960 0.001 0.000 0.305 50 G HA3 0.432 4.393 3.960 0.001 0.000 0.305 50 G C -1.534 173.562 174.900 0.327 0.000 1.311 50 G CA -0.294 44.918 45.100 0.186 0.000 0.813 50 G HN 0.555 nan 8.290 nan 0.000 0.480 51 V N -2.645 117.459 119.914 0.318 0.000 3.160 51 V HA 0.999 5.120 4.120 0.001 0.000 0.310 51 V C 0.025 176.384 176.094 0.442 0.000 1.181 51 V CA -0.003 62.540 62.300 0.405 0.000 1.047 51 V CB 1.316 33.393 31.823 0.423 0.000 1.068 51 V HN 1.756 nan 8.190 nan 0.000 0.441 52 T N -0.656 114.177 114.554 0.466 0.000 2.887 52 T HA 0.932 5.282 4.350 0.001 0.000 0.292 52 T C -0.978 174.091 174.700 0.616 0.000 1.087 52 T CA -0.526 61.853 62.100 0.465 0.000 1.009 52 T CB 2.090 71.135 68.868 0.295 0.000 1.203 52 T HN 2.041 nan 8.240 nan 0.000 0.518 53 F N -1.483 118.681 119.950 0.356 0.000 2.641 53 F HA 0.729 5.256 4.527 0.001 0.000 0.308 53 F C -1.084 174.783 175.800 0.111 0.000 1.105 53 F CA -1.374 56.830 58.000 0.339 0.000 0.964 53 F CB 0.459 39.537 39.000 0.130 0.000 1.294 53 F HN 0.739 nan 8.300 nan 0.000 0.442 54 H N 1.783 120.990 119.070 0.229 0.000 2.562 54 H HA 0.209 4.766 4.556 0.001 0.000 0.352 54 H C 0.646 176.127 175.328 0.255 0.000 1.125 54 H CA 0.545 56.606 56.048 0.022 0.000 1.379 54 H CB 0.930 30.674 29.762 -0.029 0.000 1.464 54 H HN 0.706 nan 8.280 nan 0.000 0.563 55 D N 1.138 121.725 120.400 0.312 0.000 2.157 55 D HA -0.257 4.383 4.640 0.001 0.000 0.191 55 D C 0.707 177.163 176.300 0.259 0.000 1.004 55 D CA 1.737 55.948 54.000 0.352 0.000 0.854 55 D CB -0.235 40.706 40.800 0.236 0.000 0.936 55 D HN 0.544 nan 8.370 nan 0.000 0.446 56 D N 0.016 120.541 120.400 0.207 0.000 2.347 56 D HA -0.047 4.593 4.640 0.001 0.000 0.215 56 D C 1.228 177.608 176.300 0.134 0.000 0.976 56 D CA 0.500 54.591 54.000 0.150 0.000 0.884 56 D CB -0.129 40.752 40.800 0.134 0.000 0.915 56 D HN 0.300 nan 8.370 nan 0.000 0.526 57 D N 0.047 120.576 120.400 0.214 0.000 2.183 57 D HA -0.075 4.565 4.640 0.001 0.000 0.203 57 D C 2.012 178.350 176.300 0.064 0.000 0.969 57 D CA 0.347 54.474 54.000 0.213 0.000 0.842 57 D CB 0.178 41.221 40.800 0.404 0.000 0.957 57 D HN 0.201 nan 8.370 nan 0.000 0.484 58 L N -0.236 120.983 121.223 -0.008 0.000 2.253 58 L HA 0.255 4.595 4.340 0.001 0.000 0.205 58 L C 0.271 176.981 176.870 -0.267 0.000 1.078 58 L CA 0.828 55.521 54.840 -0.246 0.000 0.805 58 L CB 0.379 42.137 42.059 -0.502 0.000 0.963 58 L HN -0.211 nan 8.230 nan 0.000 0.459 59 I N 1.306 121.769 120.570 -0.178 0.000 2.420 59 I HA 0.338 4.509 4.170 0.001 0.000 0.282 59 I C -2.243 173.788 176.117 -0.143 0.000 1.019 59 I CA -1.954 59.202 61.300 -0.239 0.000 1.130 59 I CB 1.330 39.292 38.000 -0.062 0.000 1.262 59 I HN -0.044 nan 8.210 nan 0.000 0.454 60 P HA -0.121 nan 4.420 nan 0.000 0.263 60 P C -0.292 177.043 177.300 0.058 0.000 1.175 60 P CA 0.049 63.138 63.100 -0.018 0.000 0.761 60 P CB 0.253 31.949 31.700 -0.007 0.000 0.794 61 F N 2.934 122.903 119.950 0.030 0.000 2.623 61 F HA 0.234 4.761 4.527 0.001 0.000 0.383 61 F C 1.578 177.419 175.800 0.069 0.000 1.077 61 F CA 1.893 59.933 58.000 0.067 0.000 1.268 61 F CB -0.197 38.866 39.000 0.106 0.000 1.053 61 F HN 0.673 nan 8.300 nan 0.000 0.571 62 G N 2.961 111.309 108.800 -0.753 0.000 2.159 62 G HA2 -0.269 3.691 3.960 0.001 0.000 0.256 62 G HA3 -0.269 3.691 3.960 0.001 0.000 0.256 62 G C 0.272 175.088 174.900 -0.139 0.000 0.977 62 G CA 0.146 45.012 45.100 -0.390 0.000 0.652 62 G HN 0.854 nan 8.290 nan 0.000 0.531 63 S N 0.632 116.274 115.700 -0.097 0.000 2.568 63 S HA 0.510 4.981 4.470 0.001 0.000 0.282 63 S C 1.104 175.699 174.600 -0.008 0.000 1.338 63 S CA 0.275 58.474 58.200 -0.001 0.000 1.045 63 S CB 1.187 64.418 63.200 0.050 0.000 0.873 63 S HN 1.535 nan 8.310 nan 0.000 0.516 64 S N 1.725 117.437 115.700 0.020 0.000 2.608 64 S HA 0.141 4.611 4.470 0.001 0.000 0.261 64 S C 0.503 175.118 174.600 0.026 0.000 1.314 64 S CA -0.532 57.677 58.200 0.014 0.000 0.992 64 S CB 0.343 63.554 63.200 0.018 0.000 0.935 64 S HN 0.610 nan 8.310 nan 0.000 0.564 65 D N 1.024 121.436 120.400 0.020 0.000 2.144 65 D HA -0.081 4.560 4.640 0.001 0.000 0.199 65 D C 2.089 178.409 176.300 0.033 0.000 0.984 65 D CA 1.597 55.614 54.000 0.028 0.000 0.834 65 D CB -0.617 40.198 40.800 0.024 0.000 0.955 65 D HN 0.580 nan 8.370 nan 0.000 0.465 66 S N 0.259 115.974 115.700 0.024 0.000 2.356 66 S HA -0.180 4.291 4.470 0.001 0.000 0.223 66 S C 1.763 176.371 174.600 0.014 0.000 1.032 66 S CA 1.238 59.448 58.200 0.016 0.000 1.005 66 S CB -0.064 63.141 63.200 0.009 0.000 0.867 66 S HN 0.224 nan 8.310 nan 0.000 0.449 67 E N 0.587 120.805 120.200 0.029 0.000 2.110 67 E HA -0.157 4.194 4.350 0.001 0.000 0.193 67 E C 2.387 179.066 176.600 0.131 0.000 0.988 67 E CA 0.974 57.397 56.400 0.037 0.000 0.804 67 E CB -0.214 29.548 29.700 0.104 0.000 0.745 67 E HN 0.490 nan 8.360 nan 0.000 0.458 68 R N 1.379 121.968 120.500 0.148 0.000 2.080 68 R HA -0.236 4.104 4.340 0.001 0.000 0.236 68 R C 2.287 178.658 176.300 0.119 0.000 1.137 68 R CA 1.956 58.151 56.100 0.159 0.000 0.943 68 R CB -0.134 30.219 30.300 0.088 0.000 0.846 68 R HN 0.160 nan 8.270 nan 0.000 0.431 69 E N -0.053 120.188 120.200 0.067 0.000 2.085 69 E HA -0.266 4.085 4.350 0.001 0.000 0.194 69 E C 1.765 178.386 176.600 0.035 0.000 0.994 69 E CA 1.729 58.158 56.400 0.049 0.000 0.801 69 E CB 0.005 29.723 29.700 0.030 0.000 0.743 69 E HN 0.324 nan 8.360 nan 0.000 0.453 70 E N -0.232 119.962 120.200 -0.009 0.000 2.152 70 E HA -0.170 4.181 4.350 0.001 0.000 0.192 70 E C 1.897 178.466 176.600 -0.051 0.000 0.983 70 E CA 1.212 57.578 56.400 -0.057 0.000 0.818 70 E CB -0.076 29.549 29.700 -0.125 0.000 0.758 70 E HN 0.414 nan 8.360 nan 0.000 0.467 71 H N -0.691 118.395 119.070 0.027 0.000 2.353 71 H HA -0.068 4.488 4.556 0.001 0.000 0.300 71 H C 2.124 177.477 175.328 0.042 0.000 1.090 71 H CA 1.680 57.743 56.048 0.024 0.000 1.327 71 H CB -0.182 29.580 29.762 0.000 0.000 1.383 71 H HN 0.117 nan 8.280 nan 0.000 0.508 72 V N 1.335 121.348 119.914 0.165 0.000 2.427 72 V HA -0.208 3.913 4.120 0.001 0.000 0.248 72 V C 2.617 178.794 176.094 0.138 0.000 1.051 72 V CA 1.677 64.063 62.300 0.142 0.000 1.048 72 V CB -0.411 31.473 31.823 0.101 0.000 0.666 72 V HN 0.332 nan 8.190 nan 0.000 0.456 73 K N 0.381 120.834 120.400 0.088 0.000 2.032 73 K HA -0.230 4.090 4.320 0.001 0.000 0.209 73 K C 2.381 179.020 176.600 0.065 0.000 1.048 73 K CA 1.760 58.082 56.287 0.058 0.000 0.927 73 K CB -0.144 32.374 32.500 0.030 0.000 0.712 73 K HN 0.344 nan 8.250 nan 0.000 0.441 74 R N -0.579 119.971 120.500 0.083 0.000 2.096 74 R HA -0.127 4.214 4.340 0.001 0.000 0.235 74 R C 2.281 178.665 176.300 0.141 0.000 1.127 74 R CA 1.514 57.668 56.100 0.089 0.000 0.968 74 R CB -0.382 29.968 30.300 0.085 0.000 0.861 74 R HN 0.233 nan 8.270 nan 0.000 0.440 75 F N 1.704 121.657 119.950 0.005 0.000 2.102 75 F HA -0.128 4.400 4.527 0.001 0.000 0.298 75 F C 2.080 177.869 175.800 -0.018 0.000 1.105 75 F CA 1.467 59.460 58.000 -0.011 0.000 1.239 75 F CB -0.093 38.879 39.000 -0.047 0.000 0.991 75 F HN -0.201 nan 8.300 nan 0.000 0.474 76 R N -0.103 120.378 120.500 -0.032 0.000 2.120 76 R HA -0.216 4.125 4.340 0.001 0.000 0.234 76 R C 2.314 178.543 176.300 -0.119 0.000 1.123 76 R CA 1.520 57.532 56.100 -0.147 0.000 0.975 76 R CB -0.625 29.651 30.300 -0.040 0.000 0.866 76 R HN 0.496 nan 8.270 nan 0.000 0.446 77 Q N 0.623 120.391 119.800 -0.053 0.000 2.084 77 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 77 Q C 2.025 177.986 176.000 -0.064 0.000 0.978 77 Q CA 1.743 57.520 55.803 -0.044 0.000 0.844 77 Q CB -0.080 28.651 28.738 -0.012 0.000 0.898 77 Q HN 0.370 nan 8.270 nan 0.000 0.426 78 A N 0.773 123.552 122.820 -0.068 0.000 1.898 78 A HA -0.135 4.186 4.320 0.001 0.000 0.216 78 A C 2.067 179.573 177.584 -0.129 0.000 1.181 78 A CA 1.188 53.180 52.037 -0.076 0.000 0.620 78 A CB -0.685 18.297 19.000 -0.030 0.000 0.819 78 A HN 0.454 nan 8.150 nan 0.000 0.442 79 L N -0.443 120.639 121.223 -0.236 0.000 2.042 79 L HA -0.215 4.126 4.340 0.001 0.000 0.210 79 L C 2.086 178.868 176.870 -0.147 0.000 1.076 79 L CA 1.571 56.268 54.840 -0.238 0.000 0.749 79 L CB -0.723 41.112 42.059 -0.373 0.000 0.893 79 L HN 0.289 nan 8.230 nan 0.000 0.432 80 D N -0.139 120.184 120.400 -0.127 0.000 2.144 80 D HA -0.160 4.480 4.640 0.001 0.000 0.200 80 D C 1.797 178.056 176.300 -0.068 0.000 0.978 80 D CA 1.094 55.043 54.000 -0.086 0.000 0.833 80 D CB -0.210 40.549 40.800 -0.068 0.000 0.961 80 D HN 0.288 nan 8.370 nan 0.000 0.470 81 D N -0.470 119.890 120.400 -0.066 0.000 2.178 81 D HA -0.086 4.555 4.640 0.001 0.000 0.202 81 D C 2.048 178.316 176.300 -0.054 0.000 0.974 81 D CA 1.376 55.345 54.000 -0.052 0.000 0.841 81 D CB -0.138 40.634 40.800 -0.047 0.000 0.953 81 D HN 0.348 nan 8.370 nan 0.000 0.478 82 T N -4.320 110.195 114.554 -0.065 0.000 3.014 82 T HA 0.362 4.712 4.350 0.001 0.000 0.250 82 T C 1.678 176.343 174.700 -0.060 0.000 1.060 82 T CA 0.654 62.719 62.100 -0.059 0.000 1.040 82 T CB 0.839 69.669 68.868 -0.062 0.000 0.971 82 T HN 0.159 nan 8.240 nan 0.000 0.497 83 G N 1.620 110.376 108.800 -0.074 0.000 2.157 83 G HA2 -0.215 3.746 3.960 0.001 0.000 0.248 83 G HA3 -0.215 3.746 3.960 0.001 0.000 0.248 83 G C 0.128 174.957 174.900 -0.117 0.000 0.979 83 G CA 0.127 45.178 45.100 -0.081 0.000 0.650 83 G HN 0.460 nan 8.290 nan 0.000 0.529 84 M N -0.017 119.514 119.600 -0.115 0.000 2.240 84 M HA 0.396 4.877 4.480 0.001 0.000 0.333 84 M C 0.639 176.838 176.300 -0.167 0.000 1.110 84 M CA 0.325 55.545 55.300 -0.134 0.000 1.173 84 M CB 0.838 33.393 32.600 -0.076 0.000 1.458 84 M HN 0.015 nan 8.290 nan 0.000 0.458 85 K N 1.227 121.507 120.400 -0.200 0.000 2.280 85 K HA 0.676 4.997 4.320 0.001 0.000 0.234 85 K C -1.059 175.546 176.600 0.008 0.000 1.028 85 K CA -0.806 55.400 56.287 -0.135 0.000 0.882 85 K CB 1.439 33.807 32.500 -0.219 0.000 1.194 85 K HN 0.430 nan 8.250 nan 0.000 0.458 86 V N 3.206 123.165 119.914 0.075 0.000 2.320 86 V HA 0.182 4.303 4.120 0.001 0.000 0.268 86 V C -2.024 174.183 176.094 0.187 0.000 1.021 86 V CA -1.126 61.298 62.300 0.207 0.000 0.813 86 V CB 1.298 33.300 31.823 0.299 0.000 1.054 86 V HN 0.531 nan 8.190 nan 0.000 0.444 87 P HA 0.098 nan 4.420 nan 0.000 0.230 87 P C 0.282 177.636 177.300 0.090 0.000 1.168 87 P CA 0.737 63.924 63.100 0.145 0.000 0.793 87 P CB 0.463 32.272 31.700 0.182 0.000 0.851 88 M N -0.484 119.152 119.600 0.059 0.000 2.470 88 M HA 0.673 5.153 4.480 0.001 0.000 0.285 88 M C -2.057 174.128 176.300 -0.192 0.000 1.213 88 M CA -0.949 54.274 55.300 -0.129 0.000 0.901 88 M CB 2.470 34.862 32.600 -0.347 0.000 1.718 88 M HN -0.162 nan 8.290 nan 0.000 0.469 89 A N 1.893 124.466 122.820 -0.412 0.000 2.569 89 A HA 0.943 5.263 4.320 0.001 0.000 0.290 89 A C -1.040 175.905 177.584 -1.065 0.000 1.136 89 A CA -0.435 51.129 52.037 -0.788 0.000 0.710 89 A CB 1.998 20.412 19.000 -0.977 0.000 1.303 89 A HN 0.883 nan 8.150 nan 0.000 0.413 90 T N -0.922 113.002 114.554 -1.049 0.000 2.739 90 T HA 0.658 5.009 4.350 0.001 0.000 0.303 90 T C -1.254 173.206 174.700 -0.399 0.000 1.389 90 T CA 0.042 61.596 62.100 -0.910 0.000 1.001 90 T CB 1.496 69.978 68.868 -0.644 0.000 1.436 90 T HN 0.959 nan 8.240 nan 0.000 0.500 91 T N 3.153 117.674 114.554 -0.055 0.000 2.823 91 T HA 0.460 4.811 4.350 0.001 0.000 0.279 91 T C -0.228 174.516 174.700 0.072 0.000 0.998 91 T CA -0.763 61.390 62.100 0.089 0.000 0.994 91 T CB 1.008 69.939 68.868 0.103 0.000 0.960 91 T HN 0.538 nan 8.240 nan 0.000 0.448 92 N N 3.036 121.713 118.700 -0.037 0.000 2.402 92 N HA 0.149 4.890 4.740 0.001 0.000 0.252 92 N C -0.391 174.798 175.510 -0.535 0.000 1.118 92 N CA -0.277 52.482 53.050 -0.485 0.000 0.945 92 N CB 0.105 38.241 38.487 -0.584 0.000 1.147 92 N HN 0.587 nan 8.380 nan 0.000 0.495 93 L N 4.628 125.499 121.223 -0.587 0.000 3.154 93 L HA 0.265 4.605 4.340 0.001 0.000 0.266 93 L C 0.061 176.530 176.870 -0.668 0.000 1.300 93 L CA -0.161 54.048 54.840 -1.051 0.000 1.028 93 L CB -0.315 41.146 42.059 -0.996 0.000 1.412 93 L HN 0.513 nan 8.230 nan 0.000 0.564 94 F N -5.640 114.191 119.950 -0.199 0.000 2.897 94 F HA 0.234 4.762 4.527 0.001 0.000 0.364 94 F C 1.568 177.426 175.800 0.097 0.000 0.940 94 F CA -0.226 57.748 58.000 -0.044 0.000 1.106 94 F CB -0.186 38.761 39.000 -0.090 0.000 1.034 94 F HN -0.268 nan 8.300 nan 0.000 0.583 95 T N -0.319 114.159 114.554 -0.127 0.000 2.852 95 T HA -0.052 4.299 4.350 0.001 0.000 0.256 95 T C 0.604 175.318 174.700 0.023 0.000 1.038 95 T CA 1.130 63.234 62.100 0.007 0.000 1.141 95 T CB -0.473 68.318 68.868 -0.128 0.000 0.869 95 T HN 0.272 nan 8.240 nan 0.000 0.439 96 H N 2.822 121.853 119.070 -0.065 0.000 2.848 96 H HA 0.056 4.612 4.556 0.001 0.000 0.341 96 H C -1.761 173.467 175.328 -0.167 0.000 1.060 96 H CA -1.758 54.159 56.048 -0.219 0.000 1.444 96 H CB 1.441 30.939 29.762 -0.440 0.000 1.446 96 H HN -0.001 nan 8.280 nan 0.000 0.583 97 P HA -0.179 nan 4.420 nan 0.000 0.222 97 P C 1.597 178.883 177.300 -0.023 0.000 1.142 97 P CA 0.527 63.553 63.100 -0.124 0.000 0.788 97 P CB 0.168 31.745 31.700 -0.205 0.000 0.767 98 V N -1.358 118.601 119.914 0.075 0.000 2.594 98 V HA -0.165 3.955 4.120 0.001 0.000 0.253 98 V C 1.366 177.305 176.094 -0.258 0.000 1.069 98 V CA 1.495 63.664 62.300 -0.219 0.000 1.082 98 V CB -1.141 30.372 31.823 -0.516 0.000 0.680 98 V HN -0.088 nan 8.190 nan 0.000 0.469 99 F N 1.181 121.174 119.950 0.072 0.000 2.693 99 F HA 0.192 4.719 4.527 0.001 0.000 0.303 99 F C 1.984 177.783 175.800 -0.001 0.000 1.143 99 F CA 0.143 58.157 58.000 0.024 0.000 1.389 99 F CB -0.810 38.191 39.000 0.002 0.000 1.060 99 F HN 0.315 nan 8.300 nan 0.000 0.535 100 K N -0.482 119.984 120.400 0.110 0.000 2.360 100 K HA -0.175 4.146 4.320 0.001 0.000 0.201 100 K C 0.558 177.183 176.600 0.042 0.000 1.046 100 K CA 1.769 58.093 56.287 0.061 0.000 0.945 100 K CB -0.104 32.406 32.500 0.017 0.000 0.750 100 K HN 0.147 nan 8.250 nan 0.000 0.464 101 D N 0.293 120.724 120.400 0.053 0.000 2.538 101 D HA 0.221 4.861 4.640 0.001 0.000 0.231 101 D C -0.257 176.064 176.300 0.035 0.000 1.229 101 D CA 0.484 54.501 54.000 0.029 0.000 0.828 101 D CB 0.821 41.635 40.800 0.023 0.000 1.035 101 D HN 0.446 nan 8.370 nan 0.000 0.495 102 G N -1.765 107.071 108.800 0.061 0.000 2.440 102 G HA2 0.262 4.223 3.960 0.001 0.000 0.684 102 G HA3 0.262 4.223 3.960 0.001 0.000 0.684 102 G C 0.461 175.440 174.900 0.133 0.000 1.309 102 G CA -0.367 44.743 45.100 0.017 0.000 0.931 102 G HN 0.291 nan 8.290 nan 0.000 0.612 103 G N -0.982 107.775 108.800 -0.071 0.000 2.598 103 G HA2 0.440 4.401 3.960 0.001 0.000 0.225 103 G HA3 0.440 4.401 3.960 0.001 0.000 0.225 103 G C 1.349 176.289 174.900 0.067 0.000 1.631 103 G CA 1.010 46.054 45.100 -0.093 0.000 0.821 103 G HN 0.546 nan 8.290 nan 0.000 0.610 104 F N 2.178 122.059 119.950 -0.115 0.000 2.333 104 F HA 0.071 4.599 4.527 0.001 0.000 0.300 104 F C 2.640 178.406 175.800 -0.057 0.000 1.083 104 F CA 1.284 59.218 58.000 -0.110 0.000 1.395 104 F CB -0.744 38.137 39.000 -0.199 0.000 1.056 104 F HN 0.275 nan 8.300 nan 0.000 0.529 105 T N -2.613 112.008 114.554 0.112 0.000 3.228 105 T HA 0.646 4.997 4.350 0.001 0.000 0.278 105 T C 0.508 175.238 174.700 0.050 0.000 1.014 105 T CA -0.140 61.999 62.100 0.065 0.000 0.904 105 T CB -0.598 68.288 68.868 0.029 0.000 1.110 105 T HN 0.122 nan 8.240 nan 0.000 0.541 106 A N 1.794 124.659 122.820 0.074 0.000 2.540 106 A HA 0.282 4.603 4.320 0.001 0.000 0.239 106 A C 1.392 179.009 177.584 0.055 0.000 1.061 106 A CA -0.332 51.749 52.037 0.073 0.000 0.758 106 A CB 0.011 19.081 19.000 0.117 0.000 0.991 106 A HN 0.413 nan 8.150 nan 0.000 0.502 107 N N 0.985 119.707 118.700 0.037 0.000 2.223 107 N HA -0.085 4.656 4.740 0.001 0.000 0.185 107 N C -0.115 175.414 175.510 0.031 0.000 1.016 107 N CA 1.038 54.106 53.050 0.029 0.000 0.863 107 N CB -0.125 38.373 38.487 0.018 0.000 0.983 107 N HN 0.672 nan 8.380 nan 0.000 0.429 108 D N 0.580 121.001 120.400 0.035 0.000 2.358 108 D HA -0.007 4.633 4.640 0.001 0.000 0.258 108 D C 1.208 177.536 176.300 0.046 0.000 1.223 108 D CA 0.023 54.042 54.000 0.031 0.000 0.886 108 D CB 1.215 42.028 40.800 0.022 0.000 1.120 108 D HN 0.162 nan 8.370 nan 0.000 0.482 109 R N 2.556 123.078 120.500 0.037 0.000 2.115 109 R HA -0.156 4.184 4.340 0.001 0.000 0.230 109 R C 1.229 177.561 176.300 0.054 0.000 1.111 109 R CA 1.455 57.581 56.100 0.043 0.000 0.976 109 R CB 0.187 30.505 30.300 0.029 0.000 0.870 109 R HN 0.414 nan 8.270 nan 0.000 0.445 110 D N -0.253 120.173 120.400 0.044 0.000 2.178 110 D HA -0.132 4.508 4.640 0.001 0.000 0.201 110 D C 1.803 178.158 176.300 0.092 0.000 0.980 110 D CA 0.970 54.999 54.000 0.049 0.000 0.842 110 D CB -0.433 40.376 40.800 0.015 0.000 0.948 110 D HN 0.171 nan 8.370 nan 0.000 0.472 111 V N 0.631 120.602 119.914 0.095 0.000 2.453 111 V HA -0.151 3.969 4.120 0.001 0.000 0.247 111 V C 2.693 178.943 176.094 0.260 0.000 1.048 111 V CA 1.551 63.954 62.300 0.172 0.000 1.049 111 V CB -0.516 31.382 31.823 0.125 0.000 0.672 111 V HN 0.149 nan 8.190 nan 0.000 0.457 112 R N -0.020 120.591 120.500 0.184 0.000 2.081 112 R HA -0.126 4.214 4.340 0.001 0.000 0.235 112 R C 2.529 178.926 176.300 0.160 0.000 1.131 112 R CA 1.440 57.650 56.100 0.183 0.000 0.960 112 R CB -0.351 30.017 30.300 0.114 0.000 0.856 112 R HN 0.487 nan 8.270 nan 0.000 0.436 113 R N -0.496 120.082 120.500 0.130 0.000 2.075 113 R HA -0.164 4.176 4.340 0.001 0.000 0.232 113 R C 2.194 178.584 176.300 0.149 0.000 1.126 113 R CA 1.480 57.639 56.100 0.099 0.000 0.963 113 R CB -0.439 29.907 30.300 0.076 0.000 0.858 113 R HN 0.255 nan 8.270 nan 0.000 0.435 114 Y N 1.446 121.796 120.300 0.083 0.000 2.181 114 Y HA -0.156 4.394 4.550 0.001 0.000 0.288 114 Y C 2.225 178.235 175.900 0.184 0.000 1.146 114 Y CA 0.990 59.151 58.100 0.102 0.000 1.164 114 Y CB -0.495 38.009 38.460 0.073 0.000 0.982 114 Y HN 0.038 nan 8.280 nan 0.000 0.515 115 A N 0.505 123.414 122.820 0.148 0.000 1.883 115 A HA -0.200 4.120 4.320 0.001 0.000 0.217 115 A C 2.360 180.002 177.584 0.097 0.000 1.186 115 A CA 2.057 54.142 52.037 0.080 0.000 0.624 115 A CB -1.219 17.892 19.000 0.185 0.000 0.822 115 A HN 0.562 nan 8.150 nan 0.000 0.444 116 L N -1.150 120.144 121.223 0.118 0.000 2.056 116 L HA -0.158 4.183 4.340 0.001 0.000 0.207 116 L C 2.847 179.674 176.870 -0.073 0.000 1.078 116 L CA 0.944 55.783 54.840 -0.001 0.000 0.749 116 L CB -0.397 41.590 42.059 -0.120 0.000 0.901 116 L HN 0.281 nan 8.230 nan 0.000 0.433 117 R N 0.197 120.650 120.500 -0.079 0.000 2.096 117 R HA -0.187 4.153 4.340 0.001 0.000 0.235 117 R C 2.140 178.362 176.300 -0.130 0.000 1.127 117 R CA 1.222 57.264 56.100 -0.097 0.000 0.968 117 R CB -0.491 29.791 30.300 -0.030 0.000 0.861 117 R HN 0.373 nan 8.270 nan 0.000 0.440 118 K N 0.176 120.449 120.400 -0.211 0.000 2.062 118 K HA -0.070 4.251 4.320 0.001 0.000 0.205 118 K C 1.813 178.375 176.600 -0.064 0.000 1.051 118 K CA 1.553 57.734 56.287 -0.178 0.000 0.941 118 K CB 0.064 32.356 32.500 -0.346 0.000 0.719 118 K HN 0.017 nan 8.250 nan 0.000 0.440 119 T N 1.668 116.204 114.554 -0.030 0.000 2.652 119 T HA -0.140 4.210 4.350 0.001 0.000 0.267 119 T C 1.828 176.484 174.700 -0.074 0.000 1.039 119 T CA 1.622 63.742 62.100 0.034 0.000 1.153 119 T CB -0.174 68.776 68.868 0.137 0.000 0.863 119 T HN 0.183 nan 8.240 nan 0.000 0.428 120 I N 0.598 121.077 120.570 -0.153 0.000 2.226 120 I HA -0.177 3.993 4.170 0.001 0.000 0.245 120 I C 2.833 178.854 176.117 -0.159 0.000 1.100 120 I CA 1.224 62.344 61.300 -0.300 0.000 1.374 120 I CB -0.349 37.334 38.000 -0.528 0.000 1.057 120 I HN 0.142 nan 8.210 nan 0.000 0.413 121 R N 0.999 121.449 120.500 -0.083 0.000 2.105 121 R HA -0.243 4.097 4.340 0.001 0.000 0.239 121 R C 2.009 178.351 176.300 0.070 0.000 1.135 121 R CA 2.194 58.297 56.100 0.006 0.000 0.967 121 R CB -0.260 30.048 30.300 0.013 0.000 0.861 121 R HN 0.283 nan 8.270 nan 0.000 0.442 122 N N 0.138 118.892 118.700 0.089 0.000 2.354 122 N HA -0.009 4.731 4.740 0.001 0.000 0.179 122 N C 1.612 177.225 175.510 0.171 0.000 1.021 122 N CA 0.690 53.857 53.050 0.194 0.000 0.887 122 N CB 0.044 38.700 38.487 0.282 0.000 0.974 122 N HN 0.235 nan 8.380 nan 0.000 0.437 123 I N 0.371 120.906 120.570 -0.058 0.000 2.208 123 I HA -0.260 3.910 4.170 0.001 0.000 0.245 123 I C 1.372 177.512 176.117 0.039 0.000 1.097 123 I CA 1.082 62.298 61.300 -0.140 0.000 1.363 123 I CB -0.238 37.676 38.000 -0.144 0.000 1.051 123 I HN 0.136 nan 8.210 nan 0.000 0.413 124 D N 0.583 121.074 120.400 0.152 0.000 2.123 124 D HA -0.181 4.459 4.640 0.001 0.000 0.196 124 D C 1.983 178.337 176.300 0.092 0.000 0.992 124 D CA 1.141 55.236 54.000 0.157 0.000 0.833 124 D CB -0.267 40.677 40.800 0.239 0.000 0.954 124 D HN 0.185 nan 8.370 nan 0.000 0.455 125 L N 0.779 122.098 121.223 0.159 0.000 2.056 125 L HA 0.010 4.351 4.340 0.001 0.000 0.207 125 L C 2.087 179.109 176.870 0.253 0.000 1.078 125 L CA 1.621 56.584 54.840 0.205 0.000 0.749 125 L CB -0.856 41.364 42.059 0.269 0.000 0.901 125 L HN -0.032 nan 8.230 nan 0.000 0.433 126 A N -0.916 122.084 122.820 0.301 0.000 1.892 126 A HA -0.190 4.130 4.320 0.001 0.000 0.218 126 A C 2.276 179.928 177.584 0.114 0.000 1.188 126 A CA 2.280 54.495 52.037 0.297 0.000 0.631 126 A CB -1.193 17.987 19.000 0.301 0.000 0.822 126 A HN 0.314 nan 8.150 nan 0.000 0.447 127 V N 0.009 119.883 119.914 -0.067 0.000 2.427 127 V HA -0.247 3.874 4.120 0.001 0.000 0.248 127 V C 2.344 178.389 176.094 -0.082 0.000 1.051 127 V CA 2.160 64.338 62.300 -0.203 0.000 1.048 127 V CB -0.863 30.562 31.823 -0.663 0.000 0.666 127 V HN 0.647 nan 8.190 nan 0.000 0.456 128 E N 0.152 120.338 120.200 -0.023 0.000 2.118 128 E HA -0.201 4.150 4.350 0.001 0.000 0.195 128 E C 1.893 178.523 176.600 0.051 0.000 0.992 128 E CA 1.203 57.620 56.400 0.028 0.000 0.804 128 E CB -0.170 29.566 29.700 0.060 0.000 0.741 128 E HN 0.513 nan 8.360 nan 0.000 0.458 129 L N -0.600 120.684 121.223 0.102 0.000 2.591 129 L HA 0.159 4.499 4.340 0.001 0.000 0.228 129 L C 1.248 178.171 176.870 0.089 0.000 1.133 129 L CA 0.314 55.223 54.840 0.114 0.000 0.880 129 L CB 0.179 42.377 42.059 0.230 0.000 1.033 129 L HN 0.310 nan 8.230 nan 0.000 0.450 130 G N -0.096 108.737 108.800 0.056 0.000 2.141 130 G HA2 -0.232 3.728 3.960 0.001 0.000 0.231 130 G HA3 -0.232 3.728 3.960 0.001 0.000 0.231 130 G C 0.384 175.309 174.900 0.041 0.000 0.984 130 G CA -0.104 45.014 45.100 0.031 0.000 0.660 130 G HN 0.462 nan 8.290 nan 0.000 0.525 131 A N -0.176 122.685 122.820 0.068 0.000 2.462 131 A HA 0.646 4.966 4.320 0.001 0.000 0.243 131 A C 0.984 178.569 177.584 0.002 0.000 1.076 131 A CA 1.095 53.167 52.037 0.057 0.000 0.773 131 A CB 0.300 19.350 19.000 0.083 0.000 1.010 131 A HN 0.480 nan 8.150 nan 0.000 0.493 132 E N 0.067 120.266 120.200 -0.002 0.000 2.431 132 E HA 0.078 4.428 4.350 0.001 0.000 0.200 132 E C -0.372 176.196 176.600 -0.054 0.000 0.995 132 E CA 0.578 56.955 56.400 -0.038 0.000 0.915 132 E CB 0.571 30.251 29.700 -0.033 0.000 0.930 132 E HN 0.666 nan 8.360 nan 0.000 0.496 133 T N -0.190 114.345 114.554 -0.032 0.000 2.886 133 T HA 0.313 4.663 4.350 0.001 0.000 0.292 133 T C -1.682 172.986 174.700 -0.053 0.000 1.012 133 T CA -0.562 61.519 62.100 -0.032 0.000 0.982 133 T CB 1.415 70.275 68.868 -0.012 0.000 1.018 133 T HN -0.019 nan 8.240 nan 0.000 0.451 134 Y N 2.794 123.024 120.300 -0.118 0.000 2.345 134 Y HA 0.589 5.140 4.550 0.001 0.000 0.331 134 Y C -0.599 175.387 175.900 0.144 0.000 0.959 134 Y CA -0.632 57.441 58.100 -0.044 0.000 1.204 134 Y CB 0.780 39.192 38.460 -0.080 0.000 1.135 134 Y HN 0.428 nan 8.280 nan 0.000 0.477 135 V N 5.007 124.753 119.914 -0.281 0.000 2.644 135 V HA 0.762 4.883 4.120 0.001 0.000 0.295 135 V C -0.235 175.923 176.094 0.105 0.000 1.053 135 V CA -0.458 61.832 62.300 -0.016 0.000 0.987 135 V CB 1.460 33.173 31.823 -0.183 0.000 1.006 135 V HN 0.842 nan 8.190 nan 0.000 0.472 136 A N 4.253 127.263 122.820 0.316 0.000 2.335 136 A HA 0.620 4.941 4.320 0.001 0.000 0.304 136 A C -1.518 176.257 177.584 0.318 0.000 1.118 136 A CA -0.471 51.772 52.037 0.344 0.000 0.757 136 A CB 0.673 20.043 19.000 0.616 0.000 1.188 136 A HN 0.918 nan 8.150 nan 0.000 0.460 137 W N 3.411 124.738 121.300 0.046 0.000 2.296 137 W HA 0.559 5.219 4.660 0.001 0.000 0.316 137 W C 0.390 176.878 176.519 -0.051 0.000 1.022 137 W CA -0.962 56.385 57.345 0.003 0.000 1.324 137 W CB 1.296 30.734 29.460 -0.036 0.000 1.227 137 W HN 0.799 nan 8.180 nan 0.000 0.409 138 G N 3.765 112.290 108.800 -0.458 0.000 3.213 138 G HA2 0.290 4.251 3.960 0.001 0.000 0.263 138 G HA3 0.290 4.251 3.960 0.001 0.000 0.263 138 G C 0.904 175.232 174.900 -0.953 0.000 0.829 138 G CA 0.072 44.819 45.100 -0.587 0.000 1.983 138 G HN 0.842 nan 8.290 nan 0.000 0.616 139 G N 1.232 109.026 108.800 -1.676 0.000 2.443 139 G HA2 -0.133 3.827 3.960 0.001 0.000 0.219 139 G HA3 -0.133 3.827 3.960 0.001 0.000 0.219 139 G C 1.640 176.076 174.900 -0.773 0.000 1.131 139 G CA 0.018 43.985 45.100 -1.888 0.000 0.775 139 G HN 0.434 nan 8.290 nan 0.000 0.547 140 R N 0.719 120.905 120.500 -0.524 0.000 2.359 140 R HA 0.135 4.475 4.340 0.001 0.000 0.231 140 R C -0.357 175.817 176.300 -0.210 0.000 0.913 140 R CA 0.085 56.035 56.100 -0.249 0.000 1.075 140 R CB 0.327 30.564 30.300 -0.105 0.000 1.087 140 R HN 0.302 nan 8.270 nan 0.000 0.515 141 E N 1.062 121.100 120.200 -0.270 0.000 2.130 141 E HA 0.511 4.862 4.350 0.001 0.000 0.284 141 E C 0.647 177.153 176.600 -0.156 0.000 1.018 141 E CA -0.247 56.045 56.400 -0.180 0.000 0.817 141 E CB 1.535 31.123 29.700 -0.187 0.000 1.078 141 E HN 0.311 nan 8.360 nan 0.000 0.396 142 G N 1.043 109.782 108.800 -0.102 0.000 2.403 142 G HA2 0.498 4.459 3.960 0.001 0.000 0.223 142 G HA3 0.498 4.459 3.960 0.001 0.000 0.223 142 G C -1.523 173.342 174.900 -0.058 0.000 1.287 142 G CA -0.031 45.018 45.100 -0.086 0.000 0.982 142 G HN 0.747 nan 8.290 nan 0.000 0.471 143 A N -1.753 121.036 122.820 -0.052 0.000 2.586 143 A HA 0.794 5.115 4.320 0.001 0.000 0.291 143 A C -0.262 177.304 177.584 -0.030 0.000 1.062 143 A CA 0.466 52.482 52.037 -0.034 0.000 0.666 143 A CB 1.171 20.155 19.000 -0.026 0.000 1.281 143 A HN 0.677 nan 8.150 nan 0.000 0.421 144 E N -0.043 120.145 120.200 -0.021 0.000 2.447 144 E HA 0.218 4.568 4.350 0.001 0.000 0.204 144 E C 0.370 176.964 176.600 -0.010 0.000 0.977 144 E CA 1.074 57.465 56.400 -0.015 0.000 0.950 144 E CB 0.731 30.424 29.700 -0.011 0.000 0.975 144 E HN 0.753 nan 8.360 nan 0.000 0.496 145 S N -2.108 113.586 115.700 -0.010 0.000 2.595 145 S HA 0.609 5.079 4.470 0.001 0.000 0.281 145 S C 1.057 175.653 174.600 -0.006 0.000 1.117 145 S CA -0.542 57.654 58.200 -0.006 0.000 0.873 145 S CB 1.425 64.622 63.200 -0.004 0.000 1.108 145 S HN 0.019 nan 8.310 nan 0.000 0.477 146 G N 0.186 108.984 108.800 -0.004 0.000 2.464 146 G HA2 0.208 4.168 3.960 0.001 0.000 0.217 146 G HA3 0.208 4.168 3.960 0.001 0.000 0.217 146 G C 1.102 176.002 174.900 -0.001 0.000 1.138 146 G CA 0.463 45.562 45.100 -0.002 0.000 0.793 146 G HN 1.036 nan 8.290 nan 0.000 0.539 147 G N 0.717 109.516 108.800 -0.001 0.000 2.511 147 G HA2 0.196 4.156 3.960 0.001 0.000 0.217 147 G HA3 0.196 4.156 3.960 0.001 0.000 0.217 147 G C 1.841 176.741 174.900 0.000 0.000 1.133 147 G CA 1.141 46.241 45.100 0.001 0.000 0.792 147 G HN 0.528 nan 8.290 nan 0.000 0.539 148 A N -0.703 122.116 122.820 -0.002 0.000 2.067 148 A HA 0.287 4.607 4.320 0.001 0.000 0.219 148 A C 1.221 178.804 177.584 -0.002 0.000 1.158 148 A CA 1.200 53.235 52.037 -0.002 0.000 0.661 148 A CB -0.011 18.986 19.000 -0.005 0.000 0.801 148 A HN 0.244 nan 8.150 nan 0.000 0.452 149 K N 0.664 121.062 120.400 -0.003 0.000 2.601 149 K HA 0.222 4.542 4.320 0.001 0.000 0.249 149 K C -1.842 174.758 176.600 0.001 0.000 0.966 149 K CA -0.491 55.795 56.287 -0.002 0.000 0.827 149 K CB 1.131 33.625 32.500 -0.010 0.000 1.178 149 K HN 0.113 nan 8.250 nan 0.000 0.437 150 D N 4.679 125.083 120.400 0.006 0.000 2.336 150 D HA 0.064 4.704 4.640 0.001 0.000 0.249 150 D C 0.598 176.906 176.300 0.013 0.000 1.213 150 D CA -0.040 53.966 54.000 0.010 0.000 0.870 150 D CB 1.344 42.151 40.800 0.013 0.000 1.076 150 D HN 0.339 nan 8.370 nan 0.000 0.483 151 V N 5.599 125.521 119.914 0.013 0.000 2.379 151 V HA -0.182 3.939 4.120 0.001 0.000 0.245 151 V C 2.562 178.675 176.094 0.031 0.000 1.044 151 V CA 1.353 63.662 62.300 0.016 0.000 1.036 151 V CB -0.334 31.496 31.823 0.012 0.000 0.664 151 V HN 0.561 nan 8.190 nan 0.000 0.453 152 R N -0.016 120.504 120.500 0.033 0.000 2.096 152 R HA -0.148 4.192 4.340 0.001 0.000 0.235 152 R C 2.052 178.378 176.300 0.043 0.000 1.127 152 R CA 1.624 57.750 56.100 0.042 0.000 0.968 152 R CB -0.410 29.910 30.300 0.034 0.000 0.861 152 R HN 0.519 nan 8.270 nan 0.000 0.440 153 D N 0.654 121.074 120.400 0.033 0.000 2.117 153 D HA -0.124 4.517 4.640 0.001 0.000 0.197 153 D C 1.812 178.137 176.300 0.042 0.000 0.987 153 D CA 1.547 55.567 54.000 0.033 0.000 0.829 153 D CB -0.192 40.623 40.800 0.025 0.000 0.961 153 D HN 0.241 nan 8.370 nan 0.000 0.460 154 A N 0.601 123.443 122.820 0.037 0.000 1.930 154 A HA -0.078 4.243 4.320 0.001 0.000 0.217 154 A C 2.401 180.023 177.584 0.063 0.000 1.175 154 A CA 0.703 52.763 52.037 0.039 0.000 0.627 154 A CB -0.657 18.352 19.000 0.015 0.000 0.815 154 A HN 0.185 nan 8.150 nan 0.000 0.443 155 L N -0.528 120.743 121.223 0.081 0.000 2.093 155 L HA -0.182 4.159 4.340 0.001 0.000 0.208 155 L C 2.029 179.018 176.870 0.198 0.000 1.085 155 L CA 1.305 56.241 54.840 0.161 0.000 0.755 155 L CB -0.635 41.531 42.059 0.178 0.000 0.904 155 L HN 0.277 nan 8.230 nan 0.000 0.435 156 D N -0.129 120.340 120.400 0.114 0.000 2.123 156 D HA -0.150 4.490 4.640 0.001 0.000 0.196 156 D C 2.375 178.725 176.300 0.084 0.000 0.992 156 D CA 0.971 55.022 54.000 0.085 0.000 0.833 156 D CB -0.094 40.736 40.800 0.049 0.000 0.954 156 D HN 0.149 nan 8.370 nan 0.000 0.455 157 R N 0.036 120.582 120.500 0.077 0.000 2.115 157 R HA 0.020 4.361 4.340 0.001 0.000 0.226 157 R C 2.258 178.606 176.300 0.080 0.000 1.100 157 R CA 0.283 56.418 56.100 0.057 0.000 0.980 157 R CB -0.699 29.633 30.300 0.052 0.000 0.875 157 R HN 0.328 nan 8.270 nan 0.000 0.445 158 M N 0.953 120.647 119.600 0.156 0.000 2.132 158 M HA -0.170 4.311 4.480 0.001 0.000 0.263 158 M C 2.293 178.855 176.300 0.436 0.000 1.065 158 M CA 1.699 57.153 55.300 0.257 0.000 1.122 158 M CB -0.064 32.639 32.600 0.172 0.000 1.365 158 M HN -0.044 nan 8.290 nan 0.000 0.411 159 K N 0.153 120.809 120.400 0.428 0.000 2.057 159 K HA -0.240 4.080 4.320 0.001 0.000 0.206 159 K C 1.828 178.467 176.600 0.067 0.000 1.050 159 K CA 1.896 58.305 56.287 0.205 0.000 0.935 159 K CB -0.309 32.191 32.500 0.001 0.000 0.715 159 K HN 0.463 nan 8.250 nan 0.000 0.439 160 E N 0.048 120.262 120.200 0.023 0.000 2.049 160 E HA -0.253 4.097 4.350 0.001 0.000 0.198 160 E C 1.824 178.349 176.600 -0.125 0.000 1.007 160 E CA 1.457 57.832 56.400 -0.041 0.000 0.809 160 E CB -0.211 29.467 29.700 -0.036 0.000 0.749 160 E HN 0.479 nan 8.360 nan 0.000 0.450 161 A N 0.113 122.791 122.820 -0.238 0.000 1.877 161 A HA -0.147 4.173 4.320 0.001 0.000 0.216 161 A C 1.930 179.162 177.584 -0.587 0.000 1.186 161 A CA 1.291 52.973 52.037 -0.592 0.000 0.620 161 A CB -0.855 17.462 19.000 -1.137 0.000 0.822 161 A HN 0.340 nan 8.150 nan 0.000 0.443 162 F N 0.585 120.359 119.950 -0.295 0.000 2.186 162 F HA -0.129 4.398 4.527 0.001 0.000 0.299 162 F C 2.054 177.778 175.800 -0.127 0.000 1.090 162 F CA 1.619 59.479 58.000 -0.232 0.000 1.307 162 F CB -0.262 38.611 39.000 -0.211 0.000 1.019 162 F HN 0.206 nan 8.300 nan 0.000 0.489 163 D N -0.003 120.414 120.400 0.029 0.000 2.149 163 D HA -0.096 4.545 4.640 0.001 0.000 0.201 163 D C 2.474 178.802 176.300 0.047 0.000 0.972 163 D CA 0.911 54.948 54.000 0.062 0.000 0.835 163 D CB -0.434 40.367 40.800 0.002 0.000 0.966 163 D HN 0.217 nan 8.370 nan 0.000 0.476 164 L N 0.290 121.493 121.223 -0.034 0.000 2.046 164 L HA -0.148 4.193 4.340 0.001 0.000 0.208 164 L C 2.519 179.399 176.870 0.016 0.000 1.077 164 L CA 0.740 55.562 54.840 -0.030 0.000 0.747 164 L CB -0.320 41.677 42.059 -0.104 0.000 0.896 164 L HN 0.041 nan 8.230 nan 0.000 0.432 165 L N -0.750 120.437 121.223 -0.060 0.000 2.093 165 L HA -0.121 4.220 4.340 0.001 0.000 0.208 165 L C 2.627 179.652 176.870 0.258 0.000 1.085 165 L CA 1.243 56.100 54.840 0.029 0.000 0.755 165 L CB -1.066 40.817 42.059 -0.294 0.000 0.904 165 L HN 0.330 nan 8.230 nan 0.000 0.435 166 G N -0.453 108.501 108.800 0.257 0.000 2.408 166 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 166 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 166 G C 1.410 176.437 174.900 0.211 0.000 1.150 166 G CA 0.376 45.673 45.100 0.328 0.000 0.776 166 G HN 0.393 nan 8.290 nan 0.000 0.542 167 E N -0.695 119.601 120.200 0.161 0.000 2.077 167 E HA -0.167 4.183 4.350 0.001 0.000 0.193 167 E C 2.072 178.733 176.600 0.102 0.000 0.989 167 E CA 1.031 57.493 56.400 0.103 0.000 0.800 167 E CB -0.250 29.499 29.700 0.081 0.000 0.746 167 E HN 0.544 nan 8.360 nan 0.000 0.452 168 Y N 1.410 121.734 120.300 0.040 0.000 2.163 168 Y HA -0.228 4.323 4.550 0.001 0.000 0.288 168 Y C 2.280 178.176 175.900 -0.006 0.000 1.136 168 Y CA 1.512 59.620 58.100 0.012 0.000 1.147 168 Y CB -0.379 38.106 38.460 0.042 0.000 0.987 168 Y HN -0.030 nan 8.280 nan 0.000 0.509 169 V N -1.687 118.268 119.914 0.069 0.000 2.407 169 V HA -0.212 3.908 4.120 0.001 0.000 0.248 169 V C 2.128 178.126 176.094 -0.161 0.000 1.055 169 V CA 2.495 64.787 62.300 -0.014 0.000 1.049 169 V CB -1.860 30.076 31.823 0.189 0.000 0.662 169 V HN 0.584 nan 8.190 nan 0.000 0.455 170 T N -0.332 114.176 114.554 -0.077 0.000 2.896 170 T HA -0.134 4.216 4.350 0.001 0.000 0.263 170 T C 2.108 176.710 174.700 -0.163 0.000 1.050 170 T CA 1.646 63.694 62.100 -0.086 0.000 1.140 170 T CB -0.694 68.162 68.868 -0.019 0.000 0.877 170 T HN 0.836 nan 8.240 nan 0.000 0.457 171 S N 1.674 117.255 115.700 -0.198 0.000 2.383 171 S HA -0.182 4.288 4.470 0.001 0.000 0.229 171 S C 2.091 176.485 174.600 -0.342 0.000 1.030 171 S CA 0.821 58.889 58.200 -0.220 0.000 1.002 171 S CB -0.623 62.465 63.200 -0.187 0.000 0.829 171 S HN 0.408 nan 8.310 nan 0.000 0.467 172 Q N 0.632 120.077 119.800 -0.591 0.000 2.425 172 Q HA 0.248 4.588 4.340 0.001 0.000 0.204 172 Q C 1.491 177.138 176.000 -0.588 0.000 0.933 172 Q CA 0.693 56.021 55.803 -0.791 0.000 0.939 172 Q CB -0.263 27.481 28.738 -1.657 0.000 1.044 172 Q HN 0.851 nan 8.270 nan 0.000 0.513 173 G N 0.973 109.558 108.800 -0.360 0.000 2.198 173 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 173 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 173 G C -0.416 174.473 174.900 -0.018 0.000 1.025 173 G CA 0.034 45.039 45.100 -0.158 0.000 0.769 173 G HN 0.175 nan 8.290 nan 0.000 0.507 174 Y N 0.317 120.555 120.300 -0.104 0.000 2.304 174 Y HA 0.359 4.909 4.550 0.001 0.000 0.327 174 Y C 1.372 177.219 175.900 -0.088 0.000 1.209 174 Y CA -1.325 56.722 58.100 -0.088 0.000 1.299 174 Y CB 0.735 39.135 38.460 -0.100 0.000 1.249 174 Y HN 0.092 nan 8.280 nan 0.000 0.519 175 D N 1.311 121.757 120.400 0.077 0.000 2.349 175 D HA 0.006 4.646 4.640 0.001 0.000 0.215 175 D C 0.739 176.998 176.300 -0.068 0.000 1.016 175 D CA 0.375 54.368 54.000 -0.012 0.000 0.870 175 D CB 0.385 41.169 40.800 -0.028 0.000 0.917 175 D HN 0.457 nan 8.370 nan 0.000 0.524 176 I N 1.218 121.741 120.570 -0.079 0.000 2.813 176 I HA -0.042 4.128 4.170 0.001 0.000 0.287 176 I C 0.256 176.224 176.117 -0.249 0.000 1.196 176 I CA 0.188 61.391 61.300 -0.161 0.000 1.421 176 I CB 0.434 38.326 38.000 -0.181 0.000 1.365 176 I HN -0.269 nan 8.210 nan 0.000 0.591 177 R N 5.107 125.452 120.500 -0.258 0.000 2.892 177 R HA 0.521 4.862 4.340 0.001 0.000 0.265 177 R C -1.526 174.647 176.300 -0.212 0.000 1.025 177 R CA -0.734 55.224 56.100 -0.236 0.000 0.982 177 R CB 1.626 31.855 30.300 -0.119 0.000 1.185 177 R HN 0.351 nan 8.270 nan 0.000 0.484 178 F N 0.369 120.446 119.950 0.212 0.000 2.425 178 F HA 0.616 5.143 4.527 0.001 0.000 0.331 178 F C 0.220 176.222 175.800 0.338 0.000 1.085 178 F CA -0.565 57.623 58.000 0.313 0.000 1.028 178 F CB 1.965 41.182 39.000 0.363 0.000 1.177 178 F HN 0.469 nan 8.300 nan 0.000 0.487 179 A N 3.821 126.928 122.820 0.478 0.000 2.353 179 A HA 0.707 5.027 4.320 0.001 0.000 0.299 179 A C -0.885 176.849 177.584 0.251 0.000 1.089 179 A CA -0.535 51.669 52.037 0.279 0.000 0.736 179 A CB 0.451 19.594 19.000 0.237 0.000 1.195 179 A HN 0.701 nan 8.150 nan 0.000 0.447 180 I N 1.704 122.372 120.570 0.163 0.000 2.395 180 I HA 0.210 4.381 4.170 0.001 0.000 0.289 180 I C 0.548 176.764 176.117 0.164 0.000 1.023 180 I CA -0.031 61.362 61.300 0.155 0.000 1.350 180 I CB 1.468 39.479 38.000 0.018 0.000 1.409 180 I HN 0.790 nan 8.210 nan 0.000 0.507 181 E N 8.809 129.149 120.200 0.233 0.000 2.055 181 E HA 0.351 4.701 4.350 0.001 0.000 0.274 181 E C -2.426 174.387 176.600 0.354 0.000 0.949 181 E CA -1.969 54.598 56.400 0.279 0.000 0.775 181 E CB 0.985 30.860 29.700 0.293 0.000 1.097 181 E HN 0.249 nan 8.360 nan 0.000 0.404 182 P HA 0.164 nan 4.420 nan 0.000 0.274 182 P C -1.284 176.203 177.300 0.312 0.000 1.231 182 P CA -0.275 62.963 63.100 0.231 0.000 0.790 182 P CB 0.741 32.548 31.700 0.177 0.000 0.951 183 K N 2.342 122.837 120.400 0.158 0.000 2.542 183 K HA 0.314 4.635 4.320 0.001 0.000 0.259 183 K C -2.460 174.112 176.600 -0.047 0.000 0.932 183 K CA -1.743 54.532 56.287 -0.019 0.000 0.820 183 K CB 2.297 34.732 32.500 -0.108 0.000 1.345 183 K HN 0.127 nan 8.250 nan 0.000 0.432 184 P HA 0.020 nan 4.420 nan 0.000 0.234 184 P C -0.857 176.398 177.300 -0.074 0.000 1.175 184 P CA 0.627 63.686 63.100 -0.069 0.000 0.801 184 P CB 0.050 31.726 31.700 -0.039 0.000 0.891 185 N N -1.417 117.242 118.700 -0.067 0.000 3.185 185 N HA 0.222 4.962 4.740 0.001 0.000 0.238 185 N C -1.476 174.015 175.510 -0.032 0.000 1.451 185 N CA -0.784 52.236 53.050 -0.051 0.000 0.888 185 N CB 0.589 39.059 38.487 -0.029 0.000 1.413 185 N HN -0.119 nan 8.380 nan 0.000 0.511 186 E N -0.408 119.784 120.200 -0.013 0.000 7.230 186 E HA -0.085 4.265 4.350 0.001 0.000 0.212 186 E C -2.226 174.411 176.600 0.061 0.000 0.998 186 E CA 0.123 56.536 56.400 0.022 0.000 1.594 186 E CB 0.097 29.822 29.700 0.042 0.000 0.917 186 E HN 0.668 nan 8.360 nan 0.000 0.275 187 P HA 0.068 nan 4.420 nan 0.000 0.252 187 P C 0.132 177.417 177.300 -0.025 0.000 1.218 187 P CA 0.170 63.275 63.100 0.008 0.000 0.807 187 P CB 0.344 32.057 31.700 0.023 0.000 1.072 188 R N 0.016 120.480 120.500 -0.061 0.000 2.528 188 R HA 0.367 4.707 4.340 0.001 0.000 0.271 188 R C 1.930 178.205 176.300 -0.043 0.000 1.056 188 R CA -0.031 56.034 56.100 -0.058 0.000 1.117 188 R CB -0.830 29.416 30.300 -0.089 0.000 1.085 188 R HN -0.028 nan 8.270 nan 0.000 0.530 189 G N 0.800 109.581 108.800 -0.032 0.000 2.505 189 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 189 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 189 G C -0.021 174.861 174.900 -0.030 0.000 1.145 189 G CA 1.027 46.114 45.100 -0.023 0.000 0.761 189 G HN 0.518 nan 8.290 nan 0.000 0.571 190 D N -0.905 119.467 120.400 -0.047 0.000 2.964 190 D HA 0.442 5.083 4.640 0.001 0.000 0.234 190 D C -0.818 175.429 176.300 -0.087 0.000 1.223 190 D CA -0.428 53.535 54.000 -0.062 0.000 0.889 190 D CB 2.371 43.137 40.800 -0.057 0.000 1.609 190 D HN 0.007 nan 8.370 nan 0.000 0.523 191 I N 1.893 122.397 120.570 -0.109 0.000 2.437 191 I HA 0.272 4.442 4.170 0.001 0.000 0.298 191 I C 0.460 176.488 176.117 -0.149 0.000 0.984 191 I CA -0.787 60.426 61.300 -0.145 0.000 1.214 191 I CB 1.593 39.494 38.000 -0.165 0.000 1.365 191 I HN 0.126 nan 8.210 nan 0.000 0.469 192 L N 6.162 127.293 121.223 -0.153 0.000 2.461 192 L HA 0.178 4.518 4.340 0.001 0.000 0.272 192 L C 0.260 177.028 176.870 -0.170 0.000 1.197 192 L CA -0.534 54.216 54.840 -0.150 0.000 0.836 192 L CB 0.164 42.139 42.059 -0.139 0.000 1.105 192 L HN 0.540 nan 8.230 nan 0.000 0.477 193 L N 2.084 123.212 121.223 -0.159 0.000 3.664 193 L HA -0.166 4.175 4.340 0.001 0.000 0.560 193 L C -1.702 175.099 176.870 -0.115 0.000 1.285 193 L CA -0.459 54.316 54.840 -0.109 0.000 0.864 193 L CB -1.170 40.793 42.059 -0.160 0.000 1.512 193 L HN 0.621 nan 8.230 nan 0.000 0.853 194 P HA -0.022 nan 4.420 nan 0.000 0.236 194 P C 0.707 177.969 177.300 -0.064 0.000 1.177 194 P CA 1.309 64.294 63.100 -0.190 0.000 0.773 194 P CB 0.413 31.925 31.700 -0.313 0.000 0.878 195 T N -5.332 109.250 114.554 0.048 0.000 2.812 195 T HA 0.328 4.679 4.350 0.001 0.000 0.294 195 T C 1.000 175.825 174.700 0.208 0.000 1.159 195 T CA -0.640 61.570 62.100 0.183 0.000 1.008 195 T CB 1.349 70.376 68.868 0.264 0.000 1.289 195 T HN -0.311 nan 8.240 nan 0.000 0.514 196 V N 1.382 121.403 119.914 0.178 0.000 2.324 196 V HA -0.039 4.082 4.120 0.001 0.000 0.250 196 V C 2.842 179.005 176.094 0.115 0.000 1.060 196 V CA 2.811 65.187 62.300 0.127 0.000 1.042 196 V CB -1.352 30.522 31.823 0.085 0.000 0.650 196 V HN 1.092 nan 8.190 nan 0.000 0.450 197 G N -1.339 107.530 108.800 0.116 0.000 2.421 197 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 197 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 197 G C 1.287 176.194 174.900 0.011 0.000 1.171 197 G CA 1.087 46.203 45.100 0.027 0.000 0.775 197 G HN 0.628 nan 8.290 nan 0.000 0.543 198 H N 0.767 119.864 119.070 0.045 0.000 2.387 198 H HA 0.158 4.715 4.556 0.001 0.000 0.299 198 H C 2.803 178.169 175.328 0.063 0.000 1.090 198 H CA 1.418 57.494 56.048 0.047 0.000 1.332 198 H CB -0.144 29.632 29.762 0.024 0.000 1.386 198 H HN 0.415 nan 8.280 nan 0.000 0.516 199 A N 0.629 123.550 122.820 0.169 0.000 1.897 199 A HA -0.053 4.268 4.320 0.001 0.000 0.215 199 A C 2.310 179.961 177.584 0.111 0.000 1.181 199 A CA 0.955 53.062 52.037 0.116 0.000 0.620 199 A CB -0.713 18.332 19.000 0.074 0.000 0.821 199 A HN 0.308 nan 8.150 nan 0.000 0.443 200 L N -0.600 120.667 121.223 0.073 0.000 2.043 200 L HA -0.258 4.083 4.340 0.001 0.000 0.212 200 L C 3.070 179.964 176.870 0.040 0.000 1.075 200 L CA 1.290 56.154 54.840 0.040 0.000 0.752 200 L CB -0.537 41.545 42.059 0.039 0.000 0.891 200 L HN 0.456 nan 8.230 nan 0.000 0.432 201 A N -0.453 122.400 122.820 0.054 0.000 1.897 201 A HA -0.231 4.090 4.320 0.001 0.000 0.215 201 A C 2.157 179.775 177.584 0.056 0.000 1.181 201 A CA 1.180 53.238 52.037 0.036 0.000 0.620 201 A CB -0.772 18.239 19.000 0.019 0.000 0.821 201 A HN 0.392 nan 8.150 nan 0.000 0.443 202 F N 0.819 120.740 119.950 -0.048 0.000 2.126 202 F HA -0.183 4.345 4.527 0.001 0.000 0.299 202 F C 1.878 177.597 175.800 -0.135 0.000 1.096 202 F CA 1.760 59.715 58.000 -0.075 0.000 1.255 202 F CB -0.239 38.719 39.000 -0.069 0.000 0.997 202 F HN 0.180 nan 8.300 nan 0.000 0.479 203 I N 0.342 120.827 120.570 -0.142 0.000 2.335 203 I HA -0.255 3.916 4.170 0.001 0.000 0.251 203 I C 1.970 177.934 176.117 -0.256 0.000 1.129 203 I CA 1.150 62.282 61.300 -0.280 0.000 1.402 203 I CB -0.479 37.465 38.000 -0.094 0.000 1.069 203 I HN 0.119 nan 8.210 nan 0.000 0.424 204 E N 0.766 120.870 120.200 -0.161 0.000 2.409 204 E HA -0.112 4.239 4.350 0.001 0.000 0.198 204 E C 1.598 178.097 176.600 -0.167 0.000 1.024 204 E CA 0.596 56.924 56.400 -0.119 0.000 0.861 204 E CB -0.072 29.588 29.700 -0.066 0.000 0.788 204 E HN 0.465 nan 8.360 nan 0.000 0.521 205 R N 0.050 120.387 120.500 -0.272 0.000 2.362 205 R HA 0.250 4.591 4.340 0.001 0.000 0.227 205 R C 0.914 177.018 176.300 -0.328 0.000 0.905 205 R CA -0.133 55.809 56.100 -0.264 0.000 1.067 205 R CB 0.045 30.184 30.300 -0.269 0.000 1.078 205 R HN 0.125 nan 8.270 nan 0.000 0.516 206 L N 1.086 122.067 121.223 -0.403 0.000 2.456 206 L HA 0.103 4.444 4.340 0.001 0.000 0.257 206 L C 1.695 178.474 176.870 -0.151 0.000 1.162 206 L CA -0.425 54.194 54.840 -0.368 0.000 0.808 206 L CB 0.669 42.374 42.059 -0.591 0.000 1.136 206 L HN -0.111 nan 8.230 nan 0.000 0.466 207 E N 0.969 121.121 120.200 -0.080 0.000 2.106 207 E HA -0.074 4.276 4.350 0.001 0.000 0.192 207 E C 0.320 176.949 176.600 0.048 0.000 0.984 207 E CA 1.307 57.702 56.400 -0.007 0.000 0.806 207 E CB 0.100 29.810 29.700 0.017 0.000 0.750 207 E HN 0.392 nan 8.360 nan 0.000 0.458 208 R N 0.169 120.751 120.500 0.137 0.000 2.547 208 R HA 0.194 4.535 4.340 0.001 0.000 0.280 208 R C -2.071 174.409 176.300 0.300 0.000 1.630 208 R CA -1.378 54.829 56.100 0.180 0.000 1.470 208 R CB 1.336 31.745 30.300 0.181 0.000 1.178 208 R HN -0.090 nan 8.270 nan 0.000 0.591 209 P HA -0.242 nan 4.420 nan 0.000 0.219 209 P C 1.170 178.645 177.300 0.292 0.000 1.146 209 P CA 1.079 64.307 63.100 0.213 0.000 0.808 209 P CB 0.299 32.037 31.700 0.063 0.000 0.779 210 E N 0.372 120.696 120.200 0.207 0.000 2.333 210 E HA -0.150 4.200 4.350 0.001 0.000 0.198 210 E C 1.499 178.236 176.600 0.228 0.000 1.007 210 E CA 1.015 57.532 56.400 0.195 0.000 0.845 210 E CB -1.139 28.629 29.700 0.113 0.000 0.766 210 E HN 0.327 nan 8.360 nan 0.000 0.507 211 L N -0.370 120.943 121.223 0.151 0.000 2.599 211 L HA 0.112 4.453 4.340 0.001 0.000 0.230 211 L C 0.163 176.970 176.870 -0.105 0.000 1.141 211 L CA 0.296 55.090 54.840 -0.077 0.000 0.877 211 L CB -0.211 41.629 42.059 -0.365 0.000 1.009 211 L HN -0.008 nan 8.230 nan 0.000 0.447 212 Y N -1.029 119.481 120.300 0.351 0.000 2.477 212 Y HA 0.667 5.218 4.550 0.001 0.000 0.347 212 Y C 0.533 176.266 175.900 -0.278 0.000 0.981 212 Y CA -0.834 57.379 58.100 0.189 0.000 1.033 212 Y CB 1.858 40.342 38.460 0.040 0.000 1.245 212 Y HN -0.158 nan 8.280 nan 0.000 0.455 213 G N 0.492 108.938 108.800 -0.591 0.000 3.166 213 G HA2 0.690 4.651 3.960 0.001 0.000 0.267 213 G HA3 0.690 4.651 3.960 0.001 0.000 0.267 213 G C -1.327 173.366 174.900 -0.344 0.000 1.256 213 G CA -0.742 43.699 45.100 -1.098 0.000 0.859 213 G HN 0.713 nan 8.290 nan 0.000 0.590 214 V N -2.027 117.721 119.914 -0.276 0.000 2.815 214 V HA 0.773 4.894 4.120 0.001 0.000 0.314 214 V C -0.792 175.348 176.094 0.076 0.000 1.064 214 V CA -1.237 61.046 62.300 -0.029 0.000 0.952 214 V CB 1.996 33.818 31.823 -0.002 0.000 1.020 214 V HN 0.593 nan 8.190 nan 0.000 0.439 215 N N 2.876 121.657 118.700 0.135 0.000 2.976 215 N HA 0.537 5.277 4.740 0.001 0.000 0.255 215 N C -2.937 172.688 175.510 0.190 0.000 1.312 215 N CA -1.906 51.261 53.050 0.195 0.000 0.897 215 N CB 1.182 39.785 38.487 0.192 0.000 1.184 215 N HN 0.516 nan 8.380 nan 0.000 0.497 216 P HA 0.118 nan 4.420 nan 0.000 0.271 216 P C -0.845 176.637 177.300 0.303 0.000 1.218 216 P CA 0.030 63.295 63.100 0.275 0.000 0.780 216 P CB 0.764 32.607 31.700 0.239 0.000 0.901 217 E N 1.675 121.982 120.200 0.178 0.000 2.187 217 E HA 0.192 4.542 4.350 0.001 0.000 0.268 217 E C 0.667 176.954 176.600 -0.520 0.000 0.896 217 E CA -0.732 55.549 56.400 -0.199 0.000 0.766 217 E CB 1.165 30.511 29.700 -0.590 0.000 1.142 217 E HN 0.011 nan 8.360 nan 0.000 0.408 218 V N 4.217 123.517 119.914 -1.023 0.000 2.231 218 V HA -0.308 3.813 4.120 0.001 0.000 0.250 218 V C 2.021 177.735 176.094 -0.633 0.000 1.058 218 V CA 2.578 63.988 62.300 -1.483 0.000 1.022 218 V CB -0.770 30.631 31.823 -0.704 0.000 0.640 218 V HN 0.934 nan 8.190 nan 0.000 0.445 219 G N -2.018 106.561 108.800 -0.368 0.000 2.443 219 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 219 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 219 G C 1.316 176.227 174.900 0.019 0.000 1.131 219 G CA 0.855 45.864 45.100 -0.150 0.000 0.775 219 G HN 0.685 nan 8.290 nan 0.000 0.547 220 H N -0.199 118.812 119.070 -0.098 0.000 2.428 220 H HA 0.030 4.586 4.556 0.001 0.000 0.296 220 H C 2.339 177.688 175.328 0.035 0.000 1.062 220 H CA 0.676 56.717 56.048 -0.012 0.000 1.350 220 H CB 0.444 30.224 29.762 0.030 0.000 1.403 220 H HN 0.240 nan 8.280 nan 0.000 0.533 221 E N 1.010 121.338 120.200 0.214 0.000 2.152 221 E HA -0.126 4.224 4.350 0.001 0.000 0.192 221 E C 1.986 178.667 176.600 0.135 0.000 0.983 221 E CA 0.685 57.219 56.400 0.223 0.000 0.818 221 E CB -0.048 29.894 29.700 0.404 0.000 0.758 221 E HN 0.628 nan 8.360 nan 0.000 0.467 222 Q N -0.138 119.706 119.800 0.075 0.000 2.230 222 Q HA 0.044 4.385 4.340 0.001 0.000 0.202 222 Q C 2.117 178.130 176.000 0.022 0.000 0.963 222 Q CA 0.648 56.471 55.803 0.033 0.000 0.866 222 Q CB -0.108 28.620 28.738 -0.017 0.000 0.931 222 Q HN 0.266 nan 8.270 nan 0.000 0.452 223 M N -0.285 119.333 119.600 0.029 0.000 2.346 223 M HA -0.132 4.348 4.480 0.001 0.000 0.263 223 M C 1.690 178.001 176.300 0.019 0.000 1.064 223 M CA 1.182 56.490 55.300 0.013 0.000 1.083 223 M CB 0.052 32.659 32.600 0.011 0.000 1.399 223 M HN 0.136 nan 8.290 nan 0.000 0.435 224 A N -0.601 122.241 122.820 0.037 0.000 2.345 224 A HA 0.475 4.796 4.320 0.001 0.000 0.225 224 A C 1.510 179.115 177.584 0.035 0.000 1.243 224 A CA 0.458 52.516 52.037 0.035 0.000 0.875 224 A CB -0.578 18.451 19.000 0.049 0.000 0.929 224 A HN 0.594 nan 8.150 nan 0.000 0.502 225 G N -0.647 108.171 108.800 0.029 0.000 2.168 225 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 225 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 225 G C 0.132 175.047 174.900 0.024 0.000 0.997 225 G CA 0.695 45.807 45.100 0.021 0.000 0.708 225 G HN 0.470 nan 8.290 nan 0.000 0.520 226 L N -0.307 120.945 121.223 0.049 0.000 2.416 226 L HA 0.420 4.761 4.340 0.001 0.000 0.262 226 L C 0.781 177.678 176.870 0.045 0.000 1.093 226 L CA -1.136 53.733 54.840 0.049 0.000 0.801 226 L CB 0.764 42.876 42.059 0.089 0.000 1.191 226 L HN 0.129 nan 8.230 nan 0.000 0.459 227 N N 0.774 119.466 118.700 -0.013 0.000 2.402 227 N HA -0.024 4.716 4.740 0.001 0.000 0.252 227 N C 0.434 175.978 175.510 0.056 0.000 1.118 227 N CA 0.128 53.127 53.050 -0.085 0.000 0.945 227 N CB 0.551 38.766 38.487 -0.453 0.000 1.147 227 N HN 0.504 nan 8.380 nan 0.000 0.495 228 F N 6.993 126.936 119.950 -0.011 0.000 2.113 228 F HA 0.098 4.626 4.527 0.001 0.000 0.297 228 F C -0.914 174.919 175.800 0.056 0.000 1.103 228 F CA 0.832 58.854 58.000 0.035 0.000 1.248 228 F CB -0.895 38.135 39.000 0.049 0.000 0.999 228 F HN 0.470 nan 8.300 nan 0.000 0.475 229 P HA -0.208 nan 4.420 nan 0.000 0.216 229 P C 1.322 178.635 177.300 0.021 0.000 1.153 229 P CA 2.133 65.241 63.100 0.013 0.000 0.858 229 P CB -0.320 31.468 31.700 0.147 0.000 0.789 230 H N -1.621 117.387 119.070 -0.102 0.000 2.389 230 H HA -0.036 4.520 4.556 0.001 0.000 0.299 230 H C 2.206 177.453 175.328 -0.135 0.000 1.081 230 H CA 0.821 56.798 56.048 -0.118 0.000 1.345 230 H CB -0.512 29.193 29.762 -0.094 0.000 1.393 230 H HN 0.181 nan 8.280 nan 0.000 0.520 231 G N 1.297 110.088 108.800 -0.014 0.000 2.418 231 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 231 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 231 G C 1.557 176.347 174.900 -0.182 0.000 1.158 231 G CA 0.502 45.550 45.100 -0.086 0.000 0.771 231 G HN 0.177 nan 8.290 nan 0.000 0.545 232 I N 1.903 122.260 120.570 -0.355 0.000 2.394 232 I HA -0.056 4.114 4.170 0.001 0.000 0.251 232 I C 3.194 179.226 176.117 -0.142 0.000 1.136 232 I CA 0.860 61.967 61.300 -0.322 0.000 1.425 232 I CB -1.251 36.467 38.000 -0.470 0.000 1.079 232 I HN 0.251 nan 8.210 nan 0.000 0.425 233 A N 0.148 122.909 122.820 -0.099 0.000 1.877 233 A HA -0.277 4.043 4.320 0.001 0.000 0.216 233 A C 2.359 179.945 177.584 0.003 0.000 1.186 233 A CA 1.924 53.933 52.037 -0.046 0.000 0.620 233 A CB -0.742 18.205 19.000 -0.088 0.000 0.822 233 A HN 0.514 nan 8.150 nan 0.000 0.443 234 Q N -0.729 119.054 119.800 -0.027 0.000 2.119 234 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 234 Q C 2.145 178.226 176.000 0.135 0.000 0.972 234 Q CA 1.406 57.240 55.803 0.052 0.000 0.847 234 Q CB -0.332 28.398 28.738 -0.013 0.000 0.903 234 Q HN 0.605 nan 8.270 nan 0.000 0.433 235 A N 0.622 123.473 122.820 0.051 0.000 1.902 235 A HA -0.151 4.169 4.320 0.001 0.000 0.217 235 A C 2.009 179.642 177.584 0.080 0.000 1.181 235 A CA 1.120 53.185 52.037 0.047 0.000 0.623 235 A CB -0.651 18.339 19.000 -0.016 0.000 0.818 235 A HN 0.442 nan 8.150 nan 0.000 0.443 236 L N -2.694 118.577 121.223 0.079 0.000 2.017 236 L HA -0.205 4.135 4.340 0.001 0.000 0.208 236 L C 2.508 179.472 176.870 0.156 0.000 1.073 236 L CA 1.681 56.585 54.840 0.108 0.000 0.745 236 L CB -0.538 41.574 42.059 0.089 0.000 0.894 236 L HN 0.729 nan 8.230 nan 0.000 0.432 237 W N 0.814 122.106 121.300 -0.012 0.000 2.342 237 W HA -0.239 4.421 4.660 0.001 0.000 0.297 237 W C 2.360 178.879 176.519 0.000 0.000 1.213 237 W CA 1.659 58.998 57.345 -0.010 0.000 1.251 237 W CB -0.086 29.357 29.460 -0.028 0.000 1.136 237 W HN 0.107 nan 8.180 nan 0.000 0.526 238 A N -0.113 122.763 122.820 0.093 0.000 2.206 238 A HA 0.296 4.617 4.320 0.001 0.000 0.211 238 A C 1.793 179.349 177.584 -0.048 0.000 1.158 238 A CA 1.193 53.197 52.037 -0.055 0.000 0.761 238 A CB -1.203 17.831 19.000 0.057 0.000 0.801 238 A HN 0.921 nan 8.150 nan 0.000 0.473 239 G N -0.720 108.087 108.800 0.011 0.000 2.176 239 G HA2 -0.234 3.726 3.960 0.001 0.000 0.252 239 G HA3 -0.234 3.726 3.960 0.001 0.000 0.252 239 G C 0.479 175.481 174.900 0.171 0.000 1.024 239 G CA 0.614 45.759 45.100 0.074 0.000 0.755 239 G HN 0.391 nan 8.290 nan 0.000 0.507 240 K N -0.868 119.595 120.400 0.104 0.000 2.469 240 K HA 0.264 4.584 4.320 0.001 0.000 0.204 240 K C 0.646 177.233 176.600 -0.023 0.000 1.047 240 K CA -0.505 55.762 56.287 -0.035 0.000 1.072 240 K CB 0.787 33.202 32.500 -0.141 0.000 0.863 240 K HN 0.380 nan 8.250 nan 0.000 0.530 241 L N 2.195 123.522 121.223 0.173 0.000 2.395 241 L HA 0.180 4.521 4.340 0.001 0.000 0.268 241 L C 0.375 177.516 176.870 0.453 0.000 1.223 241 L CA 0.103 55.055 54.840 0.187 0.000 1.093 241 L CB -0.389 41.718 42.059 0.079 0.000 1.349 241 L HN -0.075 nan 8.230 nan 0.000 0.427 242 F N 2.239 122.291 119.950 0.170 0.000 2.512 242 F HA 0.151 4.678 4.527 0.001 0.000 0.296 242 F C 1.258 177.240 175.800 0.303 0.000 1.110 242 F CA 0.177 58.296 58.000 0.199 0.000 1.446 242 F CB -0.533 38.559 39.000 0.153 0.000 1.092 242 F HN 0.536 nan 8.300 nan 0.000 0.554 243 H N -1.853 117.412 119.070 0.325 0.000 2.950 243 H HA 0.457 5.014 4.556 0.001 0.000 0.307 243 H C -1.513 173.880 175.328 0.108 0.000 1.403 243 H CA -0.775 55.415 56.048 0.238 0.000 1.145 243 H CB 1.925 31.776 29.762 0.149 0.000 1.844 243 H HN -0.045 nan 8.280 nan 0.000 0.515 244 I N 1.690 122.198 120.570 -0.102 0.000 2.827 244 I HA 0.218 4.388 4.170 0.001 0.000 0.298 244 I C -1.564 174.547 176.117 -0.010 0.000 1.235 244 I CA -0.527 60.750 61.300 -0.038 0.000 1.021 244 I CB 2.377 40.236 38.000 -0.236 0.000 1.259 244 I HN 0.486 nan 8.210 nan 0.000 0.427 245 D N 6.215 126.664 120.400 0.080 0.000 2.408 245 D HA 0.575 5.216 4.640 0.001 0.000 0.243 245 D C -1.235 175.007 176.300 -0.097 0.000 1.075 245 D CA 0.019 54.053 54.000 0.057 0.000 0.832 245 D CB 1.819 42.673 40.800 0.090 0.000 1.162 245 D HN 0.311 nan 8.370 nan 0.000 0.515 246 L N 3.730 124.827 121.223 -0.210 0.000 2.322 246 L HA 0.608 4.948 4.340 0.001 0.000 0.281 246 L C 0.004 176.931 176.870 0.095 0.000 1.014 246 L CA -0.773 53.945 54.840 -0.203 0.000 0.815 246 L CB 1.219 42.881 42.059 -0.662 0.000 1.247 246 L HN 0.462 nan 8.230 nan 0.000 0.421 247 N N 1.536 120.368 118.700 0.219 0.000 3.387 247 N HA 0.575 5.315 4.740 0.001 0.000 0.294 247 N C -1.026 174.583 175.510 0.165 0.000 1.519 247 N CA -0.547 52.631 53.050 0.213 0.000 0.875 247 N CB 1.197 39.741 38.487 0.094 0.000 1.657 247 N HN 0.508 nan 8.380 nan 0.000 0.527 248 G N -1.624 107.201 108.800 0.042 0.000 2.533 248 G HA2 0.597 4.558 3.960 0.001 0.000 0.304 248 G HA3 0.597 4.558 3.960 0.001 0.000 0.304 248 G C -1.716 173.143 174.900 -0.069 0.000 1.263 248 G CA -0.353 44.721 45.100 -0.043 0.000 0.964 248 G HN 0.702 nan 8.290 nan 0.000 0.479 249 Q N -0.056 119.690 119.800 -0.090 0.000 2.352 249 Q HA 0.286 4.627 4.340 0.001 0.000 0.270 249 Q C -1.495 174.447 176.000 -0.096 0.000 1.006 249 Q CA -0.639 55.098 55.803 -0.110 0.000 0.880 249 Q CB 1.401 30.075 28.738 -0.108 0.000 1.392 249 Q HN 0.446 nan 8.270 nan 0.000 0.401 250 N N 3.007 121.640 118.700 -0.112 0.000 3.083 250 N HA 0.438 5.178 4.740 0.001 0.000 0.260 250 N C 0.067 175.531 175.510 -0.077 0.000 1.163 250 N CA 1.039 54.040 53.050 -0.082 0.000 1.060 250 N CB 0.789 39.235 38.487 -0.068 0.000 1.345 250 N HN 0.933 nan 8.380 nan 0.000 0.515 251 G N 1.171 109.934 108.800 -0.062 0.000 2.512 251 G HA2 -0.265 3.695 3.960 0.001 0.000 0.240 251 G HA3 -0.265 3.695 3.960 0.001 0.000 0.240 251 G C -0.268 174.603 174.900 -0.048 0.000 1.246 251 G CA -0.650 44.424 45.100 -0.043 0.000 0.919 251 G HN 0.400 nan 8.290 nan 0.000 0.577 252 I N 2.606 123.159 120.570 -0.028 0.000 2.310 252 I HA 0.494 4.665 4.170 0.001 0.000 0.287 252 I C 0.591 176.700 176.117 -0.014 0.000 1.073 252 I CA -0.062 61.227 61.300 -0.017 0.000 1.216 252 I CB 0.455 38.455 38.000 -0.000 0.000 1.415 252 I HN 0.816 nan 8.210 nan 0.000 0.480 253 K N 4.883 125.264 120.400 -0.033 0.000 2.644 253 K HA 0.301 4.622 4.320 0.001 0.000 0.284 253 K C -0.737 175.846 176.600 -0.028 0.000 1.023 253 K CA -1.082 55.201 56.287 -0.006 0.000 0.809 253 K CB 0.673 33.167 32.500 -0.011 0.000 1.504 253 K HN 0.211 nan 8.250 nan 0.000 0.365 254 Y N 0.233 120.548 120.300 0.025 0.000 2.812 254 Y HA 0.036 4.586 4.550 0.001 0.000 0.348 254 Y C 0.089 175.998 175.900 0.014 0.000 1.274 254 Y CA -0.246 57.868 58.100 0.024 0.000 1.489 254 Y CB 0.036 38.522 38.460 0.043 0.000 1.348 254 Y HN 0.614 nan 8.280 nan 0.000 0.646 255 D N 2.344 122.746 120.400 0.003 0.000 2.346 255 D HA 0.032 4.672 4.640 0.001 0.000 0.260 255 D C 0.278 176.501 176.300 -0.129 0.000 1.252 255 D CA 0.199 54.160 54.000 -0.065 0.000 0.895 255 D CB 0.909 41.725 40.800 0.027 0.000 1.097 255 D HN 0.725 nan 8.370 nan 0.000 0.489 256 Q N 1.964 121.587 119.800 -0.296 0.000 2.212 256 Q HA -0.021 4.319 4.340 0.001 0.000 0.199 256 Q C -0.125 175.820 176.000 -0.093 0.000 0.950 256 Q CA 0.323 55.998 55.803 -0.213 0.000 0.863 256 Q CB 0.310 28.878 28.738 -0.283 0.000 0.944 256 Q HN 0.533 nan 8.270 nan 0.000 0.465 257 D N 0.672 121.021 120.400 -0.086 0.000 2.689 257 D HA -0.162 4.478 4.640 0.001 0.000 0.237 257 D C -0.718 175.603 176.300 0.034 0.000 1.148 257 D CA 0.670 54.643 54.000 -0.044 0.000 0.656 257 D CB -1.445 39.289 40.800 -0.110 0.000 1.050 257 D HN 0.245 nan 8.370 nan 0.000 0.426 258 L N -0.366 120.875 121.223 0.029 0.000 2.476 258 L HA 0.139 4.480 4.340 0.001 0.000 0.264 258 L C 1.760 178.722 176.870 0.153 0.000 1.224 258 L CA -0.347 54.541 54.840 0.080 0.000 0.821 258 L CB 0.273 42.339 42.059 0.011 0.000 1.101 258 L HN 0.147 nan 8.230 nan 0.000 0.488 259 R N 0.861 121.447 120.500 0.143 0.000 2.734 259 R HA 0.066 4.407 4.340 0.001 0.000 0.266 259 R C -0.376 175.889 176.300 -0.058 0.000 1.044 259 R CA -0.585 55.480 56.100 -0.058 0.000 1.128 259 R CB 0.262 30.445 30.300 -0.195 0.000 1.010 259 R HN 0.364 nan 8.270 nan 0.000 0.461 260 F N 2.143 121.964 119.950 -0.215 0.000 2.607 260 F HA 0.208 4.735 4.527 0.001 0.000 0.374 260 F C 1.383 177.127 175.800 -0.092 0.000 1.104 260 F CA 1.881 59.837 58.000 -0.073 0.000 1.296 260 F CB 0.591 39.673 39.000 0.136 0.000 1.085 260 F HN 0.944 nan 8.300 nan 0.000 0.584 261 G N 3.160 111.385 108.800 -0.958 0.000 2.308 261 G HA2 -0.147 3.813 3.960 0.001 0.000 0.221 261 G HA3 -0.147 3.813 3.960 0.001 0.000 0.221 261 G C 0.349 175.034 174.900 -0.358 0.000 1.032 261 G CA 0.025 44.713 45.100 -0.687 0.000 0.623 261 G HN 1.305 nan 8.290 nan 0.000 0.506 262 A N 0.141 122.809 122.820 -0.254 0.000 2.310 262 A HA 0.814 5.135 4.320 0.001 0.000 0.260 262 A C 2.045 179.543 177.584 -0.143 0.000 1.112 262 A CA 1.937 53.883 52.037 -0.153 0.000 0.804 262 A CB -0.070 18.874 19.000 -0.093 0.000 1.081 262 A HN 2.545 nan 8.150 nan 0.000 0.499 263 G N -0.243 108.495 108.800 -0.103 0.000 2.523 263 G HA2 -0.234 3.727 3.960 0.001 0.000 0.271 263 G HA3 -0.234 3.727 3.960 0.001 0.000 0.271 263 G C 0.022 174.868 174.900 -0.091 0.000 1.146 263 G CA 0.545 45.591 45.100 -0.089 0.000 0.961 263 G HN 1.177 nan 8.290 nan 0.000 0.549 264 D N 1.494 121.845 120.400 -0.081 0.000 2.470 264 D HA 0.360 5.001 4.640 0.001 0.000 0.226 264 D C 1.610 177.865 176.300 -0.075 0.000 1.196 264 D CA -0.237 53.728 54.000 -0.057 0.000 0.979 264 D CB 0.726 41.514 40.800 -0.021 0.000 1.059 264 D HN 0.427 nan 8.370 nan 0.000 0.515 265 L N 4.805 125.968 121.223 -0.100 0.000 2.093 265 L HA -0.050 4.291 4.340 0.001 0.000 0.208 265 L C 2.065 178.880 176.870 -0.091 0.000 1.085 265 L CA 1.590 56.346 54.840 -0.140 0.000 0.755 265 L CB -0.139 41.835 42.059 -0.143 0.000 0.904 265 L HN 0.268 nan 8.230 nan 0.000 0.435 266 R N -0.647 119.826 120.500 -0.046 0.000 2.115 266 R HA -0.026 4.315 4.340 0.001 0.000 0.230 266 R C 2.202 178.600 176.300 0.163 0.000 1.111 266 R CA 1.060 57.158 56.100 -0.003 0.000 0.976 266 R CB -0.522 29.806 30.300 0.047 0.000 0.870 266 R HN 0.510 nan 8.270 nan 0.000 0.445 267 A N 1.151 124.065 122.820 0.156 0.000 1.969 267 A HA -0.035 4.286 4.320 0.001 0.000 0.218 267 A C 2.309 180.018 177.584 0.209 0.000 1.169 267 A CA 1.459 53.638 52.037 0.236 0.000 0.635 267 A CB -0.382 18.715 19.000 0.161 0.000 0.810 267 A HN 0.366 nan 8.150 nan 0.000 0.445 268 A N -1.059 121.809 122.820 0.079 0.000 1.930 268 A HA 0.021 4.342 4.320 0.001 0.000 0.217 268 A C 1.984 179.610 177.584 0.071 0.000 1.175 268 A CA 1.395 53.466 52.037 0.056 0.000 0.627 268 A CB -0.680 18.108 19.000 -0.353 0.000 0.815 268 A HN 0.681 nan 8.150 nan 0.000 0.443 269 F N -0.732 119.110 119.950 -0.180 0.000 2.069 269 F HA -0.211 4.317 4.527 0.001 0.000 0.298 269 F C 1.976 177.622 175.800 -0.258 0.000 1.113 269 F CA 1.920 59.728 58.000 -0.321 0.000 1.214 269 F CB -0.468 38.199 39.000 -0.556 0.000 0.978 269 F HN 0.388 nan 8.300 nan 0.000 0.474 270 W N -0.194 121.124 121.300 0.029 0.000 2.467 270 W HA -0.067 4.593 4.660 0.001 0.000 0.275 270 W C 2.128 178.597 176.519 -0.083 0.000 1.239 270 W CA 0.352 57.633 57.345 -0.106 0.000 1.266 270 W CB -0.364 29.125 29.460 0.048 0.000 1.112 270 W HN 0.153 nan 8.180 nan 0.000 0.576 271 L N 0.138 121.490 121.223 0.215 0.000 1.994 271 L HA -0.183 4.157 4.340 0.001 0.000 0.208 271 L C 2.095 178.999 176.870 0.057 0.000 1.071 271 L CA 1.959 56.907 54.840 0.182 0.000 0.745 271 L CB -1.209 41.048 42.059 0.330 0.000 0.892 271 L HN -0.142 nan 8.230 nan 0.000 0.431 272 V N 0.141 120.035 119.914 -0.033 0.000 2.427 272 V HA -0.290 3.831 4.120 0.001 0.000 0.248 272 V C 2.336 178.330 176.094 -0.166 0.000 1.051 272 V CA 1.809 64.007 62.300 -0.170 0.000 1.048 272 V CB -0.888 30.706 31.823 -0.381 0.000 0.666 272 V HN 0.633 nan 8.190 nan 0.000 0.456 273 D N 0.118 120.357 120.400 -0.268 0.000 2.116 273 D HA -0.241 4.400 4.640 0.001 0.000 0.193 273 D C 1.970 178.259 176.300 -0.018 0.000 0.998 273 D CA 1.860 55.738 54.000 -0.203 0.000 0.836 273 D CB -0.134 40.477 40.800 -0.315 0.000 0.951 273 D HN 0.325 nan 8.370 nan 0.000 0.449 274 L N -0.050 121.189 121.223 0.026 0.000 2.072 274 L HA 0.037 4.378 4.340 0.001 0.000 0.205 274 L C 2.134 179.031 176.870 0.045 0.000 1.079 274 L CA 1.333 56.203 54.840 0.050 0.000 0.752 274 L CB -0.542 41.547 42.059 0.049 0.000 0.906 274 L HN 0.201 nan 8.230 nan 0.000 0.436 275 L N -0.498 120.752 121.223 0.045 0.000 2.012 275 L HA -0.178 4.162 4.340 0.001 0.000 0.210 275 L C 2.676 179.627 176.870 0.136 0.000 1.073 275 L CA 1.268 56.165 54.840 0.095 0.000 0.748 275 L CB -0.792 41.344 42.059 0.129 0.000 0.891 275 L HN 0.293 nan 8.230 nan 0.000 0.431 276 E N -0.245 120.015 120.200 0.101 0.000 2.107 276 E HA -0.113 4.237 4.350 0.001 0.000 0.191 276 E C 2.395 179.034 176.600 0.066 0.000 0.982 276 E CA 1.153 57.606 56.400 0.088 0.000 0.809 276 E CB -0.213 29.524 29.700 0.063 0.000 0.756 276 E HN 0.342 nan 8.360 nan 0.000 0.459 277 S N 0.923 116.656 115.700 0.056 0.000 2.402 277 S HA -0.064 4.407 4.470 0.001 0.000 0.229 277 S C 1.959 176.594 174.600 0.059 0.000 1.021 277 S CA 0.943 59.176 58.200 0.054 0.000 0.974 277 S CB -0.030 63.206 63.200 0.060 0.000 0.800 277 S HN 0.371 nan 8.310 nan 0.000 0.484 278 A N 0.392 123.255 122.820 0.072 0.000 2.167 278 A HA 0.452 4.772 4.320 0.001 0.000 0.214 278 A C 1.669 179.302 177.584 0.082 0.000 1.151 278 A CA 0.858 52.942 52.037 0.079 0.000 0.735 278 A CB -0.793 18.261 19.000 0.091 0.000 0.802 278 A HN 0.909 nan 8.150 nan 0.000 0.467 279 G N -1.840 107.008 108.800 0.081 0.000 2.176 279 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 279 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 279 G C 0.036 174.974 174.900 0.064 0.000 1.024 279 G CA 0.177 45.309 45.100 0.054 0.000 0.755 279 G HN 1.019 nan 8.290 nan 0.000 0.507 280 Y N 1.739 122.037 120.300 -0.003 0.000 2.865 280 Y HA 0.259 4.809 4.550 0.001 0.000 0.338 280 Y C 1.427 177.298 175.900 -0.049 0.000 1.269 280 Y CA 0.596 58.687 58.100 -0.015 0.000 1.585 280 Y CB 0.624 39.080 38.460 -0.007 0.000 1.224 280 Y HN 0.533 nan 8.280 nan 0.000 0.554 281 S N 3.231 118.530 115.700 -0.669 0.000 2.578 281 S HA 0.380 4.850 4.470 0.001 0.000 0.231 281 S C 0.774 174.919 174.600 -0.758 0.000 0.994 281 S CA -0.094 57.759 58.200 -0.578 0.000 0.956 281 S CB -0.233 62.792 63.200 -0.293 0.000 0.870 281 S HN 0.864 nan 8.310 nan 0.000 0.494 282 G N 2.024 109.996 108.800 -1.380 0.000 2.563 282 G HA2 0.554 4.514 3.960 0.001 0.000 0.283 282 G HA3 0.554 4.514 3.960 0.001 0.000 0.283 282 G C -3.027 171.543 174.900 -0.550 0.000 1.309 282 G CA -1.877 42.740 45.100 -0.804 0.000 1.022 282 G HN 0.232 nan 8.290 nan 0.000 0.501 283 P HA 0.205 nan 4.420 nan 0.000 0.269 283 P C -0.501 176.648 177.300 -0.252 0.000 1.209 283 P CA -0.158 62.780 63.100 -0.270 0.000 0.776 283 P CB 0.493 32.095 31.700 -0.164 0.000 0.876 284 R N 1.777 122.070 120.500 -0.344 0.000 2.565 284 R HA 0.209 4.550 4.340 0.001 0.000 0.286 284 R C 0.122 176.029 176.300 -0.656 0.000 1.256 284 R CA -0.089 55.727 56.100 -0.473 0.000 1.238 284 R CB -0.828 29.106 30.300 -0.611 0.000 1.153 284 R HN 0.518 nan 8.270 nan 0.000 0.553 285 H N 3.257 121.901 119.070 -0.709 0.000 2.489 285 H HA 0.251 4.808 4.556 0.001 0.000 0.322 285 H C -0.857 174.023 175.328 -0.746 0.000 1.091 285 H CA -0.570 55.123 56.048 -0.593 0.000 1.291 285 H CB 0.613 30.251 29.762 -0.207 0.000 1.436 285 H HN 0.224 nan 8.280 nan 0.000 0.480 286 F N 3.084 122.532 119.950 -0.837 0.000 2.415 286 F HA 0.126 4.653 4.527 0.001 0.000 0.348 286 F C 0.402 175.868 175.800 -0.557 0.000 1.119 286 F CA -0.803 56.824 58.000 -0.622 0.000 1.069 286 F CB 1.305 39.856 39.000 -0.748 0.000 1.124 286 F HN 0.520 nan 8.300 nan 0.000 0.472 287 D N 4.998 125.379 120.400 -0.032 0.000 2.432 287 D HA 0.284 4.925 4.640 0.001 0.000 0.265 287 D C -1.338 175.077 176.300 0.191 0.000 1.160 287 D CA -0.217 53.836 54.000 0.087 0.000 0.911 287 D CB 0.122 41.044 40.800 0.203 0.000 1.052 287 D HN 0.196 nan 8.370 nan 0.000 0.508 288 F N 0.178 120.110 119.950 -0.030 0.000 2.613 288 F HA 0.669 5.197 4.527 0.001 0.000 0.314 288 F C -1.283 174.484 175.800 -0.057 0.000 1.075 288 F CA -1.239 56.745 58.000 -0.027 0.000 0.945 288 F CB 1.331 40.341 39.000 0.017 0.000 1.310 288 F HN -0.168 nan 8.300 nan 0.000 0.467 289 K N 3.149 123.282 120.400 -0.444 0.000 2.394 289 K HA 0.455 4.775 4.320 0.001 0.000 0.260 289 K C -2.824 173.589 176.600 -0.312 0.000 0.967 289 K CA -1.907 54.040 56.287 -0.567 0.000 0.855 289 K CB 1.792 33.851 32.500 -0.736 0.000 1.101 289 K HN 0.331 nan 8.250 nan 0.000 0.433 290 P HA 0.058 nan 4.420 nan 0.000 0.267 290 P C -2.502 174.906 177.300 0.180 0.000 1.209 290 P CA -1.041 62.064 63.100 0.008 0.000 0.763 290 P CB 0.015 31.678 31.700 -0.062 0.000 0.816 291 P HA -0.024 nan 4.420 nan 0.000 0.267 291 P C 0.968 178.377 177.300 0.181 0.000 1.201 291 P CA 0.013 63.246 63.100 0.222 0.000 0.775 291 P CB 0.421 32.201 31.700 0.133 0.000 0.854 292 R N 0.446 121.054 120.500 0.180 0.000 2.307 292 R HA -0.048 4.292 4.340 0.001 0.000 0.199 292 R C 1.042 177.303 176.300 -0.066 0.000 1.000 292 R CA 1.408 57.480 56.100 -0.047 0.000 1.023 292 R CB -1.300 28.901 30.300 -0.164 0.000 0.908 292 R HN 0.445 nan 8.270 nan 0.000 0.473 293 T N -1.957 112.592 114.554 -0.010 0.000 3.007 293 T HA -0.024 4.326 4.350 0.001 0.000 0.270 293 T C 0.420 175.086 174.700 -0.057 0.000 1.107 293 T CA 0.498 62.580 62.100 -0.029 0.000 1.118 293 T CB -0.047 68.820 68.868 -0.001 0.000 0.889 293 T HN 0.167 nan 8.240 nan 0.000 0.506 294 E N 2.879 123.038 120.200 -0.069 0.000 2.283 294 E HA 0.381 4.731 4.350 0.001 0.000 0.271 294 E C -0.137 176.354 176.600 -0.181 0.000 1.031 294 E CA -0.697 55.648 56.400 -0.093 0.000 0.868 294 E CB 1.065 30.725 29.700 -0.068 0.000 1.094 294 E HN 0.600 nan 8.360 nan 0.000 0.401 295 D N -0.087 120.213 120.400 -0.166 0.000 2.507 295 D HA 0.064 4.704 4.640 0.001 0.000 0.280 295 D C 0.830 176.969 176.300 -0.269 0.000 1.219 295 D CA -0.455 53.387 54.000 -0.264 0.000 1.085 295 D CB 0.019 40.736 40.800 -0.138 0.000 1.134 295 D HN 0.180 nan 8.370 nan 0.000 0.583 296 F N 0.050 119.960 119.950 -0.067 0.000 2.216 296 F HA -0.069 4.458 4.527 0.001 0.000 0.300 296 F C 2.011 177.751 175.800 -0.100 0.000 1.085 296 F CA 0.969 58.895 58.000 -0.123 0.000 1.326 296 F CB -0.528 38.497 39.000 0.042 0.000 1.027 296 F HN 0.229 nan 8.300 nan 0.000 0.497 297 D N -0.220 120.306 120.400 0.210 0.000 2.123 297 D HA -0.150 4.490 4.640 0.001 0.000 0.196 297 D C 2.525 178.892 176.300 0.112 0.000 0.992 297 D CA 1.565 55.691 54.000 0.211 0.000 0.833 297 D CB -0.788 40.104 40.800 0.152 0.000 0.954 297 D HN 0.370 nan 8.370 nan 0.000 0.455 298 G N 0.601 109.412 108.800 0.019 0.000 2.448 298 G HA2 -0.128 3.832 3.960 0.001 0.000 0.218 298 G HA3 -0.128 3.832 3.960 0.001 0.000 0.218 298 G C 1.895 176.764 174.900 -0.051 0.000 1.135 298 G CA 0.322 45.420 45.100 -0.004 0.000 0.784 298 G HN 0.196 nan 8.290 nan 0.000 0.543 299 V N 0.003 119.808 119.914 -0.182 0.000 2.255 299 V HA -0.207 3.913 4.120 0.001 0.000 0.247 299 V C 2.454 178.358 176.094 -0.318 0.000 1.051 299 V CA 1.966 64.058 62.300 -0.347 0.000 1.018 299 V CB -0.673 30.784 31.823 -0.610 0.000 0.641 299 V HN 0.658 nan 8.190 nan 0.000 0.445 300 W N -0.166 121.196 121.300 0.104 0.000 2.402 300 W HA 0.028 4.688 4.660 0.001 0.000 0.286 300 W C 2.580 179.107 176.519 0.012 0.000 1.221 300 W CA 0.680 58.046 57.345 0.034 0.000 1.257 300 W CB -0.554 28.915 29.460 0.014 0.000 1.120 300 W HN 0.177 nan 8.180 nan 0.000 0.551 301 A N -0.113 122.816 122.820 0.182 0.000 1.902 301 A HA -0.244 4.077 4.320 0.001 0.000 0.217 301 A C 2.044 179.657 177.584 0.048 0.000 1.181 301 A CA 2.187 54.285 52.037 0.101 0.000 0.623 301 A CB -1.192 17.852 19.000 0.073 0.000 0.818 301 A HN 0.198 nan 8.150 nan 0.000 0.443 302 S N -0.767 114.975 115.700 0.070 0.000 2.383 302 S HA 0.022 4.492 4.470 0.001 0.000 0.227 302 S C 2.162 176.697 174.600 -0.109 0.000 1.026 302 S CA 1.367 59.605 58.200 0.062 0.000 0.981 302 S CB -0.415 62.939 63.200 0.256 0.000 0.818 302 S HN 0.777 nan 8.310 nan 0.000 0.472 303 A N 1.252 124.093 122.820 0.035 0.000 1.898 303 A HA 0.210 4.530 4.320 0.001 0.000 0.216 303 A C 2.407 179.895 177.584 -0.160 0.000 1.181 303 A CA 1.722 53.675 52.037 -0.142 0.000 0.620 303 A CB -1.262 17.684 19.000 -0.090 0.000 0.819 303 A HN 0.671 nan 8.150 nan 0.000 0.442 304 A N -0.353 122.434 122.820 -0.055 0.000 1.908 304 A HA 0.070 4.390 4.320 0.001 0.000 0.218 304 A C 2.400 179.903 177.584 -0.135 0.000 1.181 304 A CA 1.981 53.984 52.037 -0.058 0.000 0.627 304 A CB -1.399 17.608 19.000 0.012 0.000 0.818 304 A HN 0.757 nan 8.150 nan 0.000 0.445 305 G N -1.008 107.699 108.800 -0.154 0.000 2.432 305 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 305 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 305 G C 1.555 176.278 174.900 -0.295 0.000 1.135 305 G CA 1.242 46.233 45.100 -0.181 0.000 0.767 305 G HN 0.524 nan 8.290 nan 0.000 0.550 306 C N 0.540 119.537 119.300 -0.505 0.000 2.393 306 C HA -0.085 4.375 4.460 0.001 0.000 0.276 306 C C 3.023 177.592 174.990 -0.702 0.000 1.215 306 C CA 1.332 59.856 59.018 -0.823 0.000 1.743 306 C CB -0.870 25.805 27.740 -1.776 0.000 2.044 306 C HN 0.482 nan 8.230 nan 0.000 0.464 307 M N -0.301 118.852 119.600 -0.744 0.000 2.175 307 M HA -0.136 4.345 4.480 0.001 0.000 0.264 307 M C 2.453 178.594 176.300 -0.265 0.000 1.063 307 M CA 1.423 56.261 55.300 -0.769 0.000 1.119 307 M CB -0.635 31.543 32.600 -0.704 0.000 1.377 307 M HN 0.378 nan 8.290 nan 0.000 0.415 308 R N 0.795 121.212 120.500 -0.139 0.000 2.083 308 R HA -0.164 4.177 4.340 0.001 0.000 0.237 308 R C 1.769 178.043 176.300 -0.043 0.000 1.137 308 R CA 1.795 57.879 56.100 -0.026 0.000 0.951 308 R CB -0.135 30.138 30.300 -0.045 0.000 0.851 308 R HN 0.359 nan 8.270 nan 0.000 0.434 309 N N -0.265 118.399 118.700 -0.060 0.000 2.244 309 N HA -0.188 4.553 4.740 0.001 0.000 0.183 309 N C 1.440 177.026 175.510 0.126 0.000 1.016 309 N CA 1.029 54.044 53.050 -0.059 0.000 0.866 309 N CB -0.475 37.925 38.487 -0.144 0.000 0.980 309 N HN 0.297 nan 8.380 nan 0.000 0.430 310 Y N 1.752 122.206 120.300 0.258 0.000 2.128 310 Y HA -0.086 4.465 4.550 0.001 0.000 0.284 310 Y C 2.165 178.244 175.900 0.298 0.000 1.154 310 Y CA 1.364 59.721 58.100 0.427 0.000 1.149 310 Y CB -0.379 38.373 38.460 0.488 0.000 0.976 310 Y HN -0.023 nan 8.280 nan 0.000 0.505 311 L N -0.708 120.815 121.223 0.500 0.000 2.093 311 L HA -0.224 4.116 4.340 0.001 0.000 0.208 311 L C 2.339 179.357 176.870 0.246 0.000 1.085 311 L CA 1.255 56.356 54.840 0.436 0.000 0.755 311 L CB -0.529 41.815 42.059 0.474 0.000 0.904 311 L HN 0.268 nan 8.230 nan 0.000 0.435 312 I N -0.222 120.304 120.570 -0.073 0.000 2.179 312 I HA -0.321 3.849 4.170 0.001 0.000 0.242 312 I C 2.383 178.474 176.117 -0.043 0.000 1.088 312 I CA 1.410 62.535 61.300 -0.292 0.000 1.357 312 I CB -0.253 37.415 38.000 -0.553 0.000 1.051 312 I HN 0.200 nan 8.210 nan 0.000 0.409 313 L N 0.556 121.751 121.223 -0.047 0.000 2.131 313 L HA -0.211 4.129 4.340 0.001 0.000 0.210 313 L C 2.597 179.435 176.870 -0.054 0.000 1.092 313 L CA 1.193 56.020 54.840 -0.022 0.000 0.759 313 L CB -0.584 41.423 42.059 -0.085 0.000 0.903 313 L HN 0.252 nan 8.230 nan 0.000 0.435 314 K N 0.680 121.049 120.400 -0.052 0.000 2.063 314 K HA -0.269 4.051 4.320 0.001 0.000 0.208 314 K C 2.072 178.715 176.600 0.073 0.000 1.048 314 K CA 1.792 58.078 56.287 -0.002 0.000 0.928 314 K CB -0.040 32.539 32.500 0.132 0.000 0.713 314 K HN 0.304 nan 8.250 nan 0.000 0.442 315 E N 0.153 120.442 120.200 0.148 0.000 2.058 315 E HA -0.223 4.128 4.350 0.001 0.000 0.194 315 E C 1.923 178.621 176.600 0.164 0.000 0.997 315 E CA 1.023 57.530 56.400 0.178 0.000 0.801 315 E CB 0.136 30.011 29.700 0.291 0.000 0.746 315 E HN 0.219 nan 8.360 nan 0.000 0.450 316 R N 0.097 120.701 120.500 0.173 0.000 2.090 316 R HA -0.011 4.329 4.340 0.001 0.000 0.228 316 R C 2.238 178.710 176.300 0.287 0.000 1.110 316 R CA 1.079 57.327 56.100 0.247 0.000 0.973 316 R CB -0.901 29.547 30.300 0.248 0.000 0.869 316 R HN 0.253 nan 8.270 nan 0.000 0.440 317 A N 1.434 124.316 122.820 0.103 0.000 1.930 317 A HA 0.011 4.332 4.320 0.001 0.000 0.217 317 A C 2.393 180.008 177.584 0.052 0.000 1.175 317 A CA 1.601 53.569 52.037 -0.115 0.000 0.627 317 A CB -0.485 18.235 19.000 -0.467 0.000 0.815 317 A HN 0.318 nan 8.150 nan 0.000 0.443 318 A N -0.067 122.781 122.820 0.045 0.000 1.902 318 A HA 0.177 4.498 4.320 0.001 0.000 0.217 318 A C 2.477 180.087 177.584 0.043 0.000 1.181 318 A CA 1.966 54.032 52.037 0.050 0.000 0.623 318 A CB -0.935 18.099 19.000 0.057 0.000 0.818 318 A HN 1.014 nan 8.150 nan 0.000 0.443 319 A N -1.149 121.716 122.820 0.074 0.000 1.930 319 A HA -0.020 4.301 4.320 0.001 0.000 0.217 319 A C 2.018 179.468 177.584 -0.224 0.000 1.175 319 A CA 1.546 53.609 52.037 0.044 0.000 0.627 319 A CB -0.702 18.427 19.000 0.215 0.000 0.815 319 A HN 0.716 nan 8.150 nan 0.000 0.443 320 F N 0.731 120.378 119.950 -0.504 0.000 2.102 320 F HA -0.164 4.364 4.527 0.001 0.000 0.298 320 F C 2.264 177.920 175.800 -0.239 0.000 1.105 320 F CA 1.801 59.391 58.000 -0.683 0.000 1.239 320 F CB -0.071 38.814 39.000 -0.193 0.000 0.991 320 F HN 0.050 nan 8.300 nan 0.000 0.474 321 R N 0.417 120.814 120.500 -0.172 0.000 2.189 321 R HA 0.098 4.439 4.340 0.001 0.000 0.218 321 R C 2.040 178.236 176.300 -0.173 0.000 1.074 321 R CA 0.960 56.924 56.100 -0.226 0.000 0.991 321 R CB -1.240 29.043 30.300 -0.027 0.000 0.883 321 R HN 0.411 nan 8.270 nan 0.000 0.457 322 A N 0.907 123.656 122.820 -0.118 0.000 2.238 322 A HA -0.027 4.293 4.320 0.001 0.000 0.210 322 A C 0.387 177.934 177.584 -0.061 0.000 1.179 322 A CA -0.198 51.800 52.037 -0.065 0.000 0.827 322 A CB -0.019 18.971 19.000 -0.017 0.000 0.856 322 A HN 0.039 nan 8.150 nan 0.000 0.488 323 D N 0.888 121.226 120.400 -0.104 0.000 2.339 323 D HA 0.123 4.764 4.640 0.001 0.000 0.256 323 D C -1.285 174.997 176.300 -0.031 0.000 1.214 323 D CA -2.061 51.928 54.000 -0.018 0.000 0.877 323 D CB 1.225 42.060 40.800 0.058 0.000 1.111 323 D HN 0.094 nan 8.370 nan 0.000 0.478 324 P HA -0.203 nan 4.420 nan 0.000 0.217 324 P C 1.023 178.323 177.300 0.000 0.000 1.148 324 P CA 0.999 64.095 63.100 -0.006 0.000 0.828 324 P CB 0.500 32.205 31.700 0.007 0.000 0.783 325 E N 0.077 120.292 120.200 0.025 0.000 2.152 325 E HA -0.084 4.266 4.350 0.001 0.000 0.192 325 E C 1.936 178.550 176.600 0.023 0.000 0.983 325 E CA 0.656 57.078 56.400 0.036 0.000 0.818 325 E CB -0.928 28.811 29.700 0.066 0.000 0.758 325 E HN -0.046 nan 8.360 nan 0.000 0.467 326 V N 0.719 120.623 119.914 -0.017 0.000 2.358 326 V HA -0.250 3.871 4.120 0.001 0.000 0.246 326 V C 2.225 178.248 176.094 -0.118 0.000 1.047 326 V CA 2.051 64.281 62.300 -0.117 0.000 1.035 326 V CB -0.497 31.078 31.823 -0.413 0.000 0.658 326 V HN 0.332 nan 8.190 nan 0.000 0.452 327 Q N -0.353 119.383 119.800 -0.107 0.000 2.170 327 Q HA -0.251 4.089 4.340 0.001 0.000 0.203 327 Q C 2.298 178.284 176.000 -0.022 0.000 0.976 327 Q CA 1.740 57.502 55.803 -0.069 0.000 0.858 327 Q CB -0.152 28.553 28.738 -0.055 0.000 0.907 327 Q HN 0.730 nan 8.270 nan 0.000 0.433 328 E N 0.480 120.676 120.200 -0.007 0.000 2.072 328 E HA -0.187 4.163 4.350 0.001 0.000 0.191 328 E C 1.867 178.482 176.600 0.026 0.000 0.985 328 E CA 0.932 57.339 56.400 0.011 0.000 0.801 328 E CB -0.027 29.683 29.700 0.015 0.000 0.750 328 E HN 0.345 nan 8.360 nan 0.000 0.452 329 A N 0.990 123.831 122.820 0.035 0.000 1.930 329 A HA -0.110 4.210 4.320 0.001 0.000 0.217 329 A C 2.181 179.815 177.584 0.082 0.000 1.175 329 A CA 0.902 52.981 52.037 0.069 0.000 0.627 329 A CB -0.590 18.470 19.000 0.100 0.000 0.815 329 A HN 0.295 nan 8.150 nan 0.000 0.443 330 L N -0.898 120.362 121.223 0.062 0.000 2.042 330 L HA -0.228 4.112 4.340 0.001 0.000 0.210 330 L C 2.863 179.775 176.870 0.069 0.000 1.076 330 L CA 1.625 56.512 54.840 0.078 0.000 0.749 330 L CB -0.467 41.614 42.059 0.036 0.000 0.893 330 L HN 0.357 nan 8.230 nan 0.000 0.432 331 R N -0.208 120.318 120.500 0.043 0.000 2.096 331 R HA -0.110 4.231 4.340 0.001 0.000 0.235 331 R C 2.386 178.709 176.300 0.038 0.000 1.127 331 R CA 1.252 57.374 56.100 0.037 0.000 0.968 331 R CB -0.493 29.821 30.300 0.023 0.000 0.861 331 R HN 0.347 nan 8.270 nan 0.000 0.440 332 A N 0.353 123.196 122.820 0.038 0.000 2.067 332 A HA -0.076 4.244 4.320 0.001 0.000 0.219 332 A C 1.905 179.500 177.584 0.017 0.000 1.158 332 A CA 1.339 53.390 52.037 0.024 0.000 0.661 332 A CB -0.095 18.920 19.000 0.024 0.000 0.801 332 A HN 0.175 nan 8.150 nan 0.000 0.452 333 S N -1.525 114.212 115.700 0.062 0.000 2.593 333 S HA 0.191 4.662 4.470 0.001 0.000 0.217 333 S C 0.446 175.117 174.600 0.119 0.000 0.966 333 S CA 0.185 58.439 58.200 0.091 0.000 0.914 333 S CB 0.010 63.387 63.200 0.296 0.000 0.776 333 S HN 0.556 nan 8.310 nan 0.000 0.523 334 R N 0.121 120.668 120.500 0.079 0.000 3.656 334 R HA -0.098 4.243 4.340 0.001 0.000 0.297 334 R C 0.507 176.860 176.300 0.088 0.000 1.166 334 R CA 0.197 56.338 56.100 0.070 0.000 0.799 334 R CB -2.507 27.823 30.300 0.051 0.000 1.285 334 R HN 0.253 nan 8.270 nan 0.000 0.477 335 L N 0.502 121.783 121.223 0.097 0.000 2.141 335 L HA -0.142 4.199 4.340 0.001 0.000 0.209 335 L C 2.055 178.953 176.870 0.048 0.000 1.094 335 L CA 2.458 57.343 54.840 0.075 0.000 0.763 335 L CB -0.895 41.209 42.059 0.075 0.000 0.908 335 L HN 0.424 nan 8.230 nan 0.000 0.437 336 D N -0.537 119.889 120.400 0.043 0.000 2.183 336 D HA -0.204 4.436 4.640 0.001 0.000 0.203 336 D C 1.637 177.955 176.300 0.029 0.000 0.969 336 D CA 0.875 54.893 54.000 0.031 0.000 0.842 336 D CB -0.343 40.473 40.800 0.026 0.000 0.957 336 D HN 0.372 nan 8.370 nan 0.000 0.484 337 E N -0.243 119.977 120.200 0.033 0.000 2.208 337 E HA -0.057 4.294 4.350 0.001 0.000 0.193 337 E C 2.065 178.680 176.600 0.026 0.000 0.988 337 E CA 0.071 56.488 56.400 0.028 0.000 0.828 337 E CB -0.095 29.623 29.700 0.031 0.000 0.763 337 E HN 0.191 nan 8.360 nan 0.000 0.478 338 L N 0.872 122.113 121.223 0.030 0.000 2.131 338 L HA -0.094 4.247 4.340 0.001 0.000 0.210 338 L C 2.045 178.922 176.870 0.012 0.000 1.092 338 L CA 1.666 56.517 54.840 0.019 0.000 0.759 338 L CB -0.218 41.852 42.059 0.017 0.000 0.903 338 L HN -0.016 nan 8.230 nan 0.000 0.435 339 A N -0.869 121.962 122.820 0.018 0.000 2.251 339 A HA 0.056 4.377 4.320 0.001 0.000 0.209 339 A C 1.409 179.006 177.584 0.022 0.000 1.187 339 A CA -0.098 51.951 52.037 0.021 0.000 0.823 339 A CB -0.478 18.537 19.000 0.024 0.000 0.846 339 A HN 0.414 nan 8.150 nan 0.000 0.486 340 R N 0.845 121.357 120.500 0.019 0.000 2.404 340 R HA 0.424 4.764 4.340 0.001 0.000 0.291 340 R C -2.712 173.597 176.300 0.015 0.000 1.025 340 R CA -1.777 54.333 56.100 0.017 0.000 0.991 340 R CB 0.394 30.703 30.300 0.015 0.000 1.053 340 R HN 0.006 nan 8.270 nan 0.000 0.479 341 P HA -0.007 nan 4.420 nan 0.000 0.266 341 P C 0.019 177.323 177.300 0.006 0.000 1.193 341 P CA 0.058 63.167 63.100 0.014 0.000 0.770 341 P CB 0.726 32.435 31.700 0.015 0.000 0.836 342 T N 0.619 115.174 114.554 0.002 0.000 2.777 342 T HA 0.037 4.387 4.350 0.001 0.000 0.266 342 T C 0.864 175.557 174.700 -0.011 0.000 1.040 342 T CA 1.573 63.668 62.100 -0.008 0.000 1.141 342 T CB -0.092 68.768 68.868 -0.013 0.000 0.868 342 T HN 0.573 nan 8.240 nan 0.000 0.444 343 A N -0.117 122.699 122.820 -0.005 0.000 3.422 343 A HA 0.760 5.080 4.320 0.001 0.000 0.271 343 A C 1.027 178.610 177.584 -0.001 0.000 1.104 343 A CA 0.058 52.091 52.037 -0.007 0.000 0.899 343 A CB 0.021 19.014 19.000 -0.012 0.000 1.309 343 A HN 0.247 nan 8.150 nan 0.000 0.580 344 A N 0.679 123.500 122.820 0.002 0.000 2.119 344 A HA 0.003 4.324 4.320 0.001 0.000 0.217 344 A C 1.547 179.132 177.584 0.002 0.000 1.153 344 A CA 1.721 53.760 52.037 0.004 0.000 0.692 344 A CB -0.359 18.645 19.000 0.006 0.000 0.799 344 A HN 0.711 nan 8.150 nan 0.000 0.458 345 D N -0.876 119.524 120.400 0.000 0.000 2.310 345 D HA 0.273 4.913 4.640 0.001 0.000 0.212 345 D C 1.124 177.423 176.300 -0.002 0.000 0.965 345 D CA 1.001 55.001 54.000 -0.001 0.000 0.879 345 D CB -0.747 40.053 40.800 -0.001 0.000 0.921 345 D HN 1.008 nan 8.370 nan 0.000 0.510 346 G N -0.274 108.524 108.800 -0.003 0.000 2.661 346 G HA2 -0.175 3.785 3.960 0.001 0.000 0.685 346 G HA3 -0.175 3.785 3.960 0.001 0.000 0.685 346 G C 0.061 174.956 174.900 -0.008 0.000 1.298 346 G CA -0.221 44.876 45.100 -0.005 0.000 0.855 346 G HN 0.338 nan 8.290 nan 0.000 0.560 347 L N -0.051 121.167 121.223 -0.009 0.000 2.017 347 L HA 0.040 4.381 4.340 0.001 0.000 0.208 347 L C 2.792 179.653 176.870 -0.015 0.000 1.073 347 L CA 3.303 58.135 54.840 -0.014 0.000 0.745 347 L CB -0.750 41.300 42.059 -0.014 0.000 0.894 347 L HN 0.845 nan 8.230 nan 0.000 0.432 348 Q N -0.234 119.559 119.800 -0.012 0.000 2.124 348 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 348 Q C 2.103 178.098 176.000 -0.009 0.000 0.977 348 Q CA 1.990 57.786 55.803 -0.012 0.000 0.850 348 Q CB -0.430 28.303 28.738 -0.009 0.000 0.901 348 Q HN 0.625 nan 8.270 nan 0.000 0.429 349 A N -0.021 122.795 122.820 -0.007 0.000 1.930 349 A HA -0.118 4.202 4.320 0.001 0.000 0.217 349 A C 1.972 179.553 177.584 -0.005 0.000 1.175 349 A CA 1.382 53.416 52.037 -0.004 0.000 0.627 349 A CB -0.785 18.214 19.000 -0.002 0.000 0.815 349 A HN 0.477 nan 8.150 nan 0.000 0.443 350 L N -0.163 121.054 121.223 -0.010 0.000 2.046 350 L HA -0.078 4.262 4.340 0.001 0.000 0.208 350 L C 2.182 179.043 176.870 -0.015 0.000 1.077 350 L CA 1.669 56.500 54.840 -0.014 0.000 0.747 350 L CB -0.480 41.566 42.059 -0.021 0.000 0.896 350 L HN 0.386 nan 8.230 nan 0.000 0.432 351 L N -0.649 120.561 121.223 -0.021 0.000 2.191 351 L HA -0.160 4.181 4.340 0.001 0.000 0.212 351 L C 1.522 178.384 176.870 -0.014 0.000 1.103 351 L CA 0.937 55.759 54.840 -0.030 0.000 0.769 351 L CB -0.618 41.420 42.059 -0.035 0.000 0.908 351 L HN 0.283 nan 8.230 nan 0.000 0.438 352 D N -1.040 119.358 120.400 -0.003 0.000 2.339 352 D HA -0.033 4.608 4.640 0.001 0.000 0.217 352 D C 0.333 176.644 176.300 0.019 0.000 1.050 352 D CA 0.438 54.443 54.000 0.007 0.000 0.856 352 D CB -0.025 40.778 40.800 0.004 0.000 0.922 352 D HN 0.123 nan 8.370 nan 0.000 0.518 353 D N 0.559 120.972 120.400 0.021 0.000 2.393 353 D HA 0.095 4.735 4.640 0.001 0.000 0.232 353 D C 1.093 177.427 176.300 0.057 0.000 1.192 353 D CA -0.200 53.818 54.000 0.030 0.000 0.882 353 D CB 0.487 41.297 40.800 0.017 0.000 1.038 353 D HN -0.114 nan 8.370 nan 0.000 0.499 354 R N 1.478 122.017 120.500 0.064 0.000 2.237 354 R HA -0.087 4.253 4.340 0.001 0.000 0.219 354 R C 1.983 178.346 176.300 0.105 0.000 1.080 354 R CA 1.052 57.208 56.100 0.093 0.000 0.995 354 R CB 0.006 30.350 30.300 0.075 0.000 0.875 354 R HN 0.449 nan 8.270 nan 0.000 0.462 355 S N 0.095 115.846 115.700 0.084 0.000 2.474 355 S HA -0.014 4.457 4.470 0.001 0.000 0.235 355 S C 1.871 176.529 174.600 0.098 0.000 0.997 355 S CA 0.813 59.077 58.200 0.106 0.000 0.949 355 S CB 0.241 63.489 63.200 0.080 0.000 0.766 355 S HN 0.316 nan 8.310 nan 0.000 0.517 356 A N -0.938 121.911 122.820 0.048 0.000 2.238 356 A HA 0.571 4.892 4.320 0.001 0.000 0.210 356 A C 1.271 178.912 177.584 0.094 0.000 1.179 356 A CA 0.207 52.216 52.037 -0.047 0.000 0.827 356 A CB -0.298 18.683 19.000 -0.031 0.000 0.856 356 A HN 0.634 nan 8.150 nan 0.000 0.488 357 F N -1.673 118.295 119.950 0.030 0.000 1.746 357 F HA 0.173 4.701 4.527 0.001 0.000 0.248 357 F C 1.317 177.184 175.800 0.111 0.000 1.206 357 F CA 0.551 58.594 58.000 0.072 0.000 1.313 357 F CB -0.165 38.848 39.000 0.022 0.000 1.848 357 F HN 0.055 nan 8.300 nan 0.000 0.333 358 E N 0.913 121.263 120.200 0.249 0.000 2.150 358 E HA -0.107 4.243 4.350 0.001 0.000 0.193 358 E C 0.696 177.319 176.600 0.038 0.000 0.985 358 E CA 1.701 58.182 56.400 0.135 0.000 0.814 358 E CB -0.103 29.704 29.700 0.179 0.000 0.752 358 E HN 0.528 nan 8.360 nan 0.000 0.466 359 E N -0.571 119.671 120.200 0.071 0.000 2.651 359 E HA 0.111 4.462 4.350 0.001 0.000 0.208 359 E C -0.759 175.897 176.600 0.094 0.000 0.997 359 E CA -0.458 55.974 56.400 0.053 0.000 1.020 359 E CB 0.289 30.023 29.700 0.057 0.000 1.052 359 E HN 0.069 nan 8.360 nan 0.000 0.465 360 F N 2.454 122.354 119.950 -0.083 0.000 2.445 360 F HA 0.149 4.676 4.527 0.001 0.000 0.359 360 F C 0.219 175.963 175.800 -0.092 0.000 1.101 360 F CA -1.282 56.671 58.000 -0.078 0.000 1.177 360 F CB 0.702 39.651 39.000 -0.085 0.000 1.110 360 F HN -0.185 nan 8.300 nan 0.000 0.522 361 D N 6.158 126.207 120.400 -0.584 0.000 2.453 361 D HA 0.085 4.726 4.640 0.001 0.000 0.223 361 D C 1.241 177.038 176.300 -0.838 0.000 1.183 361 D CA -0.073 53.608 54.000 -0.533 0.000 0.933 361 D CB 0.654 41.272 40.800 -0.304 0.000 1.038 361 D HN 0.440 nan 8.370 nan 0.000 0.513 362 V N 1.264 120.740 119.914 -0.730 0.000 2.515 362 V HA -0.124 3.996 4.120 0.001 0.000 0.250 362 V C 1.426 177.326 176.094 -0.323 0.000 1.058 362 V CA 1.231 63.180 62.300 -0.585 0.000 1.064 362 V CB -0.216 31.474 31.823 -0.221 0.000 0.675 362 V HN 0.221 nan 8.190 nan 0.000 0.461 363 D N 1.276 121.521 120.400 -0.257 0.000 2.149 363 D HA 0.054 4.694 4.640 0.001 0.000 0.201 363 D C 2.295 178.503 176.300 -0.154 0.000 0.972 363 D CA 1.737 55.640 54.000 -0.161 0.000 0.835 363 D CB -0.178 40.547 40.800 -0.124 0.000 0.966 363 D HN 0.567 nan 8.370 nan 0.000 0.476 364 A N 0.897 123.602 122.820 -0.192 0.000 1.930 364 A HA 0.028 4.349 4.320 0.001 0.000 0.217 364 A C 2.256 179.759 177.584 -0.136 0.000 1.175 364 A CA 1.844 53.793 52.037 -0.146 0.000 0.627 364 A CB -0.467 18.448 19.000 -0.141 0.000 0.815 364 A HN 0.218 nan 8.150 nan 0.000 0.443 365 A N -0.171 122.532 122.820 -0.195 0.000 1.897 365 A HA 0.261 4.582 4.320 0.001 0.000 0.215 365 A C 2.449 180.002 177.584 -0.051 0.000 1.181 365 A CA 1.710 53.694 52.037 -0.089 0.000 0.620 365 A CB -0.885 18.085 19.000 -0.049 0.000 0.821 365 A HN 0.985 nan 8.150 nan 0.000 0.443 366 A N -0.159 122.618 122.820 -0.071 0.000 1.969 366 A HA 0.224 4.545 4.320 0.001 0.000 0.218 366 A C 2.332 179.888 177.584 -0.047 0.000 1.169 366 A CA 1.705 53.717 52.037 -0.042 0.000 0.635 366 A CB -0.762 18.211 19.000 -0.044 0.000 0.810 366 A HN 1.023 nan 8.150 nan 0.000 0.445 367 A N -0.322 122.463 122.820 -0.058 0.000 2.168 367 A HA 0.029 4.349 4.320 0.001 0.000 0.215 367 A C 1.283 178.836 177.584 -0.051 0.000 1.152 367 A CA 0.084 52.090 52.037 -0.051 0.000 0.716 367 A CB -0.224 18.744 19.000 -0.054 0.000 0.794 367 A HN 0.518 nan 8.150 nan 0.000 0.465 368 R N 0.637 121.106 120.500 -0.052 0.000 2.296 368 R HA 0.341 4.682 4.340 0.001 0.000 0.323 368 R C 0.747 176.999 176.300 -0.080 0.000 1.067 368 R CA 0.172 56.238 56.100 -0.057 0.000 0.946 368 R CB 0.515 30.787 30.300 -0.047 0.000 0.991 368 R HN 0.327 nan 8.270 nan 0.000 0.448 369 G N 2.392 111.139 108.800 -0.087 0.000 2.554 369 G HA2 -0.007 3.954 3.960 0.001 0.000 0.238 369 G HA3 -0.007 3.954 3.960 0.001 0.000 0.238 369 G C 0.923 175.694 174.900 -0.214 0.000 1.259 369 G CA -0.586 44.439 45.100 -0.126 0.000 0.843 369 G HN 0.491 nan 8.290 nan 0.000 0.582 370 M N 1.612 120.990 119.600 -0.369 0.000 2.447 370 M HA 0.142 4.622 4.480 0.001 0.000 0.264 370 M C 2.153 178.079 176.300 -0.623 0.000 1.095 370 M CA 0.792 55.655 55.300 -0.730 0.000 1.125 370 M CB -1.095 30.541 32.600 -1.607 0.000 1.389 370 M HN 1.311 nan 8.290 nan 0.000 0.459 371 A N 0.034 122.660 122.820 -0.323 0.000 2.860 371 A HA -0.220 4.101 4.320 0.001 0.000 0.267 371 A C 0.900 178.511 177.584 0.044 0.000 1.421 371 A CA 0.750 52.729 52.037 -0.098 0.000 0.831 371 A CB -2.681 16.296 19.000 -0.040 0.000 1.041 371 A HN 0.362 nan 8.150 nan 0.000 0.623 372 F N 0.153 120.129 119.950 0.043 0.000 2.234 372 F HA -0.028 4.499 4.527 0.001 0.000 0.299 372 F C 2.233 178.073 175.800 0.067 0.000 1.087 372 F CA 1.398 59.429 58.000 0.052 0.000 1.340 372 F CB -0.316 38.703 39.000 0.032 0.000 1.031 372 F HN 0.392 nan 8.300 nan 0.000 0.500 373 E N 0.061 120.395 120.200 0.225 0.000 2.107 373 E HA -0.163 4.187 4.350 0.001 0.000 0.191 373 E C 2.354 179.039 176.600 0.142 0.000 0.982 373 E CA 0.575 57.069 56.400 0.156 0.000 0.809 373 E CB -0.380 29.382 29.700 0.104 0.000 0.756 373 E HN 0.368 nan 8.360 nan 0.000 0.459 374 R N 0.605 121.184 120.500 0.131 0.000 2.092 374 R HA -0.105 4.235 4.340 0.001 0.000 0.231 374 R C 2.424 178.829 176.300 0.175 0.000 1.119 374 R CA 0.720 56.895 56.100 0.124 0.000 0.970 374 R CB -0.235 30.123 30.300 0.097 0.000 0.864 374 R HN 0.093 nan 8.270 nan 0.000 0.440 375 L N 1.120 122.476 121.223 0.221 0.000 2.046 375 L HA -0.160 4.180 4.340 0.001 0.000 0.208 375 L C 1.570 178.649 176.870 0.348 0.000 1.077 375 L CA 2.240 57.259 54.840 0.298 0.000 0.747 375 L CB -0.576 41.678 42.059 0.326 0.000 0.896 375 L HN 0.179 nan 8.230 nan 0.000 0.432 376 D N -1.771 118.791 120.400 0.270 0.000 2.224 376 D HA -0.201 4.440 4.640 0.001 0.000 0.205 376 D C 2.119 178.520 176.300 0.169 0.000 0.965 376 D CA 0.617 54.765 54.000 0.246 0.000 0.852 376 D CB 0.122 41.029 40.800 0.178 0.000 0.947 376 D HN 0.406 nan 8.370 nan 0.000 0.494 377 Q N -0.208 119.680 119.800 0.147 0.000 2.187 377 Q HA 0.056 4.396 4.340 0.001 0.000 0.199 377 Q C 1.936 178.004 176.000 0.113 0.000 0.957 377 Q CA 0.916 56.775 55.803 0.093 0.000 0.857 377 Q CB -0.185 28.598 28.738 0.074 0.000 0.929 377 Q HN 0.368 nan 8.270 nan 0.000 0.453 378 L N -0.359 120.987 121.223 0.204 0.000 2.083 378 L HA -0.123 4.218 4.340 0.001 0.000 0.209 378 L C 2.319 179.419 176.870 0.383 0.000 1.083 378 L CA 1.006 56.020 54.840 0.291 0.000 0.752 378 L CB -0.706 41.585 42.059 0.387 0.000 0.899 378 L HN 0.279 nan 8.230 nan 0.000 0.433 379 A N -0.288 122.702 122.820 0.284 0.000 1.902 379 A HA -0.273 4.047 4.320 0.001 0.000 0.217 379 A C 2.249 179.619 177.584 -0.357 0.000 1.181 379 A CA 2.023 53.935 52.037 -0.208 0.000 0.623 379 A CB -0.466 18.306 19.000 -0.380 0.000 0.818 379 A HN 0.361 nan 8.150 nan 0.000 0.443 380 M N 0.149 119.634 119.600 -0.191 0.000 2.117 380 M HA -0.121 4.359 4.480 0.001 0.000 0.262 380 M C 1.144 177.331 176.300 -0.188 0.000 1.065 380 M CA 2.091 57.247 55.300 -0.240 0.000 1.114 380 M CB -0.529 32.003 32.600 -0.113 0.000 1.361 380 M HN 0.348 nan 8.290 nan 0.000 0.408 381 D N -0.758 119.586 120.400 -0.094 0.000 2.123 381 D HA -0.193 4.447 4.640 0.001 0.000 0.196 381 D C 2.054 178.258 176.300 -0.160 0.000 0.992 381 D CA 1.335 55.267 54.000 -0.113 0.000 0.833 381 D CB -0.566 40.175 40.800 -0.098 0.000 0.954 381 D HN 0.521 nan 8.370 nan 0.000 0.455 382 H N -0.206 118.824 119.070 -0.066 0.000 2.357 382 H HA -0.065 4.491 4.556 0.001 0.000 0.301 382 H C 2.202 177.442 175.328 -0.147 0.000 1.082 382 H CA 0.658 56.685 56.048 -0.034 0.000 1.342 382 H CB -0.256 29.579 29.762 0.122 0.000 1.389 382 H HN 0.108 nan 8.280 nan 0.000 0.511 383 L N 1.082 122.120 121.223 -0.309 0.000 2.042 383 L HA -0.137 4.203 4.340 0.001 0.000 0.210 383 L C 1.951 178.696 176.870 -0.209 0.000 1.076 383 L CA 1.484 56.076 54.840 -0.413 0.000 0.749 383 L CB -0.690 40.870 42.059 -0.830 0.000 0.893 383 L HN 0.136 nan 8.230 nan 0.000 0.432 384 L N -0.486 120.624 121.223 -0.188 0.000 2.599 384 L HA 0.234 4.574 4.340 0.001 0.000 0.230 384 L C 1.532 178.354 176.870 -0.081 0.000 1.141 384 L CA 0.506 55.271 54.840 -0.125 0.000 0.877 384 L CB -0.787 41.201 42.059 -0.118 0.000 1.009 384 L HN 0.575 nan 8.230 nan 0.000 0.447 385 G N -0.171 108.589 108.800 -0.065 0.000 2.162 385 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 385 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 385 G C 1.047 175.914 174.900 -0.055 0.000 0.976 385 G CA 0.508 45.591 45.100 -0.029 0.000 0.655 385 G HN 0.451 nan 8.290 nan 0.000 0.533 386 A N -0.598 122.169 122.820 -0.089 0.000 2.014 386 A HA 0.402 4.723 4.320 0.001 0.000 0.218 386 A C 1.619 179.129 177.584 -0.125 0.000 1.163 386 A CA 1.577 53.562 52.037 -0.088 0.000 0.652 386 A CB 0.039 18.989 19.000 -0.083 0.000 0.808 386 A HN 0.558 nan 8.150 nan 0.000 0.449 387 R N -2.119 118.241 120.500 -0.234 0.000 2.856 387 R HA 0.583 4.924 4.340 0.001 0.000 0.258 387 R C 0.028 176.177 176.300 -0.252 0.000 1.066 387 R CA 0.039 55.934 56.100 -0.342 0.000 1.045 387 R CB 1.767 31.627 30.300 -0.734 0.000 1.178 387 R HN 0.296 nan 8.270 nan 0.000 0.499 388 G N 0.000 108.748 108.800 -0.086 0.000 5.446 388 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 388 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 388 G CA 0.000 45.176 45.100 0.127 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925