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 2gys_1_A DATA FIRST_RESID 1 DATA SEQUENCE EETIPLQTLR cYNDYTSHIT cRWADTQDAQ RLVNVTLIRR VNEDLLEPVS DATA SEQUENCE cDLSDDMPWS AcPHPRcVPR RcVIPCQSFV VTDVDYFSFQ PDRPLGTRLT DATA SEQUENCE VTLTQHVQPP EPRDLQISTD QDHFLLTWSV ALXXXXXHWL SPGDLEFEVV DATA SEQUENCE YKRLQDSWED AAILLSNTSQ ATLGPEHLMP SSTYVARVRT RLAPGSRLSG DATA SEQUENCE RPSKWSPEVC WDSQPGDEAQ PQNLEcFFDG AAVLScSWEV RKEVASSVSF DATA SEQUENCE GLFYKPSXXX XXAVLLREEE cSPVLREGLG SLHTRHHcQI PVPDPATHGQ DATA SEQUENCE YIVSVQPRRA EKHIKSSVNI QMAPPSLQVT XXXDSYSLRW ETXXXXXXXX DATA SEQUENCE DHTFEIQYRK DTATWKDSKT ETLQNAHSMA LPALEPSTRY WARVRVRTSR DATA SEQUENCE TGYNGIWSEW SEARSWDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 E N 0.959 121.168 120.200 0.015 0.000 2.398 2 E HA 0.397 4.746 4.350 -0.002 0.000 0.263 2 E C 0.976 177.576 176.600 0.001 0.000 1.046 2 E CA 0.657 57.066 56.400 0.015 0.000 0.908 2 E CB 0.741 30.455 29.700 0.023 0.000 0.963 2 E HN 0.678 nan 8.360 nan 0.000 0.431 3 T N 0.627 115.172 114.554 -0.015 0.000 2.847 3 T HA 0.227 4.575 4.350 -0.002 0.000 0.279 3 T C 1.495 176.156 174.700 -0.064 0.000 0.984 3 T CA -0.573 61.498 62.100 -0.049 0.000 0.988 3 T CB 0.629 69.444 68.868 -0.088 0.000 1.040 3 T HN 0.489 nan 8.240 nan 0.000 0.528 4 I N 1.139 121.662 120.570 -0.078 0.000 2.142 4 I HA -0.022 4.146 4.170 -0.002 0.000 0.240 4 I C -0.670 175.386 176.117 -0.101 0.000 1.078 4 I CA 0.759 62.025 61.300 -0.057 0.000 1.343 4 I CB -1.332 36.642 38.000 -0.043 0.000 1.046 4 I HN 0.513 nan 8.210 nan 0.000 0.405 5 P HA -0.207 nan 4.420 nan 0.000 0.216 5 P C 1.748 178.815 177.300 -0.388 0.000 1.154 5 P CA 1.406 64.147 63.100 -0.597 0.000 0.865 5 P CB 0.088 30.718 31.700 -1.785 0.000 0.789 6 L N -0.940 120.151 121.223 -0.219 0.000 2.162 6 L HA -0.002 4.337 4.340 -0.002 0.000 0.205 6 L C 2.425 179.342 176.870 0.079 0.000 1.086 6 L CA 1.667 56.553 54.840 0.077 0.000 0.778 6 L CB -1.486 40.628 42.059 0.092 0.000 0.928 6 L HN -0.060 nan 8.230 nan 0.000 0.446 7 Q N -1.600 118.224 119.800 0.040 0.000 2.234 7 Q HA -0.211 4.128 4.340 -0.002 0.000 0.206 7 Q C 1.818 177.868 176.000 0.083 0.000 0.980 7 Q CA 1.909 57.746 55.803 0.056 0.000 0.869 7 Q CB 0.145 28.909 28.738 0.042 0.000 0.912 7 Q HN 0.421 nan 8.270 nan 0.000 0.436 8 T N -0.021 114.596 114.554 0.105 0.000 3.010 8 T HA 0.126 4.475 4.350 -0.002 0.000 0.252 8 T C 0.628 175.455 174.700 0.212 0.000 1.047 8 T CA -0.308 61.884 62.100 0.153 0.000 1.140 8 T CB 0.033 68.996 68.868 0.159 0.000 0.885 8 T HN 0.178 nan 8.240 nan 0.000 0.464 9 L N 3.359 124.725 121.223 0.238 0.000 2.678 9 L HA 0.030 4.369 4.340 -0.002 0.000 0.285 9 L C -0.155 176.777 176.870 0.103 0.000 1.233 9 L CA 0.696 55.670 54.840 0.223 0.000 0.920 9 L CB 0.167 42.312 42.059 0.144 0.000 1.176 9 L HN 0.206 nan 8.230 nan 0.000 0.495 10 R N 3.819 124.396 120.500 0.128 0.000 2.621 10 R HA 0.422 4.761 4.340 -0.002 0.000 0.284 10 R C -1.424 174.781 176.300 -0.158 0.000 0.998 10 R CA -0.522 55.526 56.100 -0.087 0.000 0.895 10 R CB 1.783 32.098 30.300 0.025 0.000 1.195 10 R HN 0.549 nan 8.270 nan 0.000 0.450 11 c N 3.230 121.530 118.600 -0.501 0.000 2.340 11 c HA 0.586 5.155 4.570 -0.002 0.000 0.323 11 c C -0.888 172.835 174.090 -0.610 0.000 1.260 11 c CA -0.910 55.199 56.329 -0.368 0.000 1.464 11 c CB -0.151 42.118 42.510 -0.403 0.000 2.156 11 c HN 0.662 nan 8.230 nan 0.000 0.476 12 Y N 2.566 122.768 120.300 -0.163 0.000 2.468 12 Y HA 0.540 5.089 4.550 -0.003 0.000 0.342 12 Y C 0.344 176.269 175.900 0.042 0.000 1.021 12 Y CA -0.576 57.411 58.100 -0.187 0.000 1.079 12 Y CB 1.335 39.500 38.460 -0.491 0.000 1.226 12 Y HN 0.802 nan 8.280 nan 0.000 0.460 13 N N -1.011 117.797 118.700 0.180 0.000 2.453 13 N HA 0.367 5.105 4.740 -0.002 0.000 0.290 13 N C -0.858 174.618 175.510 -0.056 0.000 1.250 13 N CA -0.849 52.270 53.050 0.115 0.000 0.815 13 N CB 1.479 40.060 38.487 0.157 0.000 1.381 13 N HN 0.500 nan 8.380 nan 0.000 0.510 14 D N -1.097 119.160 120.400 -0.239 0.000 2.388 14 D HA 0.001 4.639 4.640 -0.002 0.000 0.221 14 D C -0.293 175.825 176.300 -0.303 0.000 1.133 14 D CA -0.602 53.254 54.000 -0.240 0.000 0.831 14 D CB -0.688 39.936 40.800 -0.293 0.000 0.962 14 D HN 0.622 nan 8.370 nan 0.000 0.502 15 Y N -0.006 119.778 120.300 -0.860 0.000 3.875 15 Y HA -0.380 4.168 4.550 -0.002 0.000 0.216 15 Y C 0.498 175.899 175.900 -0.831 0.000 1.148 15 Y CA 1.431 58.762 58.100 -1.282 0.000 1.629 15 Y CB -1.697 36.417 38.460 -0.577 0.000 1.506 15 Y HN 0.250 nan 8.280 nan 0.000 0.629 16 T N -4.104 110.186 114.554 -0.441 0.000 3.434 16 T HA 0.093 4.442 4.350 -0.002 0.000 0.279 16 T C 1.238 176.070 174.700 0.219 0.000 0.955 16 T CA 0.591 62.696 62.100 0.008 0.000 1.048 16 T CB 0.126 68.981 68.868 -0.021 0.000 1.186 16 T HN 0.249 nan 8.240 nan 0.000 0.485 17 S N 0.792 116.591 115.700 0.166 0.000 2.648 17 S HA 0.335 4.804 4.470 -0.002 0.000 0.270 17 S C 0.083 174.858 174.600 0.293 0.000 1.082 17 S CA -0.005 58.316 58.200 0.202 0.000 1.116 17 S CB 0.214 63.518 63.200 0.174 0.000 1.040 17 S HN 0.765 nan 8.310 nan 0.000 0.572 18 H N -0.911 118.366 119.070 0.345 0.000 2.904 18 H HA 0.706 5.261 4.556 -0.002 0.000 0.290 18 H C -1.712 173.824 175.328 0.347 0.000 1.437 18 H CA -1.117 55.105 56.048 0.291 0.000 1.147 18 H CB 0.166 30.039 29.762 0.184 0.000 1.824 18 H HN 0.170 nan 8.280 nan 0.000 0.505 19 I N 0.887 121.778 120.570 0.536 0.000 2.569 19 I HA 0.526 4.695 4.170 -0.002 0.000 0.296 19 I C -0.569 175.809 176.117 0.436 0.000 1.028 19 I CA -0.643 60.926 61.300 0.448 0.000 1.082 19 I CB 2.411 40.633 38.000 0.371 0.000 1.264 19 I HN 0.672 nan 8.210 nan 0.000 0.429 20 T N 3.941 118.753 114.554 0.430 0.000 2.824 20 T HA 0.471 4.820 4.350 -0.002 0.000 0.282 20 T C -0.827 174.128 174.700 0.425 0.000 0.993 20 T CA -0.348 61.990 62.100 0.397 0.000 0.967 20 T CB 1.140 70.302 68.868 0.490 0.000 0.960 20 T HN 0.512 nan 8.240 nan 0.000 0.441 21 c N 2.855 121.638 118.600 0.306 0.000 2.614 21 c HA 0.779 5.348 4.570 -0.002 0.000 0.320 21 c C 0.154 174.430 174.090 0.311 0.000 1.200 21 c CA -0.964 55.537 56.329 0.287 0.000 1.700 21 c CB 1.281 43.852 42.510 0.101 0.000 2.275 21 c HN 0.866 nan 8.230 nan 0.000 0.492 22 R N 1.499 122.225 120.500 0.377 0.000 2.725 22 R HA 0.719 5.057 4.340 -0.002 0.000 0.277 22 R C -1.184 175.339 176.300 0.372 0.000 0.987 22 R CA -0.461 55.756 56.100 0.195 0.000 0.901 22 R CB 2.227 32.506 30.300 -0.035 0.000 1.207 22 R HN 0.960 nan 8.270 nan 0.000 0.463 23 W N -0.521 120.825 121.300 0.077 0.000 2.799 23 W HA 0.747 5.405 4.660 -0.003 0.000 0.416 23 W C -2.289 174.249 176.519 0.031 0.000 1.108 23 W CA -0.950 56.448 57.345 0.089 0.000 1.169 23 W CB 0.977 30.558 29.460 0.201 0.000 1.471 23 W HN 0.749 nan 8.180 nan 0.000 0.586 24 A N 1.319 124.322 122.820 0.304 0.000 2.566 24 A HA 0.503 4.822 4.320 -0.002 0.000 0.297 24 A C -1.845 175.829 177.584 0.150 0.000 1.059 24 A CA -0.363 51.679 52.037 0.009 0.000 0.691 24 A CB 2.095 21.074 19.000 -0.035 0.000 1.282 24 A HN 0.486 nan 8.150 nan 0.000 0.401 25 D N 0.527 120.949 120.400 0.036 0.000 2.385 25 D HA 0.693 5.332 4.640 -0.002 0.000 0.254 25 D C 0.353 176.615 176.300 -0.065 0.000 1.053 25 D CA 0.472 54.499 54.000 0.045 0.000 0.992 25 D CB 1.818 42.639 40.800 0.034 0.000 1.145 25 D HN 0.705 nan 8.370 nan 0.000 0.523 26 T N -1.631 112.842 114.554 -0.135 0.000 2.929 26 T HA 0.257 4.606 4.350 -0.002 0.000 0.284 26 T C 1.101 175.719 174.700 -0.137 0.000 1.014 26 T CA -0.533 61.433 62.100 -0.224 0.000 1.051 26 T CB 1.516 70.013 68.868 -0.618 0.000 1.028 26 T HN 0.294 nan 8.240 nan 0.000 0.485 27 Q N 0.581 120.330 119.800 -0.086 0.000 2.112 27 Q HA -0.200 4.138 4.340 -0.002 0.000 0.206 27 Q C 1.462 177.439 176.000 -0.040 0.000 0.987 27 Q CA 2.366 58.148 55.803 -0.037 0.000 0.858 27 Q CB -0.227 28.516 28.738 0.008 0.000 0.905 27 Q HN 0.775 nan 8.270 nan 0.000 0.420 28 D N 0.091 120.453 120.400 -0.064 0.000 2.104 28 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 28 D C 1.664 177.935 176.300 -0.049 0.000 0.994 28 D CA 1.490 55.470 54.000 -0.033 0.000 0.830 28 D CB -0.241 40.548 40.800 -0.017 0.000 0.959 28 D HN 0.317 nan 8.370 nan 0.000 0.452 29 A N 0.446 123.213 122.820 -0.088 0.000 1.969 29 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 29 A C 2.011 179.579 177.584 -0.026 0.000 1.169 29 A CA 1.073 53.076 52.037 -0.057 0.000 0.635 29 A CB -0.506 18.449 19.000 -0.074 0.000 0.810 29 A HN 0.173 nan 8.150 nan 0.000 0.445 30 Q N -1.039 118.746 119.800 -0.025 0.000 2.291 30 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 30 Q C 2.509 178.509 176.000 0.000 0.000 0.976 30 Q CA 1.504 57.304 55.803 -0.004 0.000 0.875 30 Q CB -0.332 28.402 28.738 -0.006 0.000 0.927 30 Q HN 0.770 nan 8.270 nan 0.000 0.450 31 R N 0.774 121.272 120.500 -0.004 0.000 2.115 31 R HA -0.041 4.298 4.340 -0.002 0.000 0.230 31 R C 1.808 178.110 176.300 0.003 0.000 1.111 31 R CA 1.187 57.288 56.100 0.001 0.000 0.976 31 R CB -0.869 29.433 30.300 0.002 0.000 0.870 31 R HN 0.251 nan 8.270 nan 0.000 0.445 32 L N -0.676 120.548 121.223 0.002 0.000 2.425 32 L HA 0.275 4.613 4.340 -0.002 0.000 0.215 32 L C -0.353 176.522 176.870 0.008 0.000 1.065 32 L CA 0.288 55.130 54.840 0.004 0.000 0.842 32 L CB 0.919 42.978 42.059 0.001 0.000 1.033 32 L HN 0.226 nan 8.230 nan 0.000 0.474 33 V N -2.479 117.441 119.914 0.010 0.000 2.924 33 V HA 0.385 4.504 4.120 -0.002 0.000 0.300 33 V C -1.422 174.691 176.094 0.032 0.000 1.227 33 V CA -1.184 61.128 62.300 0.020 0.000 0.954 33 V CB 1.359 33.193 31.823 0.017 0.000 1.055 33 V HN 0.108 nan 8.190 nan 0.000 0.429 34 N N 1.064 119.793 118.700 0.049 0.000 2.502 34 N HA 0.873 5.612 4.740 -0.002 0.000 0.280 34 N C -1.122 174.449 175.510 0.101 0.000 1.223 34 N CA -0.849 52.249 53.050 0.080 0.000 0.966 34 N CB 2.153 40.691 38.487 0.084 0.000 1.203 34 N HN 0.610 nan 8.380 nan 0.000 0.565 35 V N -0.209 119.805 119.914 0.167 0.000 2.808 35 V HA 0.442 4.561 4.120 -0.002 0.000 0.308 35 V C -0.961 175.291 176.094 0.263 0.000 1.099 35 V CA -0.472 61.937 62.300 0.181 0.000 0.920 35 V CB 2.267 34.168 31.823 0.130 0.000 1.014 35 V HN 0.706 nan 8.190 nan 0.000 0.425 36 T N 5.375 120.042 114.554 0.189 0.000 2.824 36 T HA 0.518 4.867 4.350 -0.002 0.000 0.280 36 T C -0.461 174.244 174.700 0.009 0.000 0.995 36 T CA -0.241 61.955 62.100 0.161 0.000 1.009 36 T CB 1.243 70.169 68.868 0.097 0.000 0.955 36 T HN 0.482 nan 8.240 nan 0.000 0.452 37 L N 4.741 125.912 121.223 -0.087 0.000 2.456 37 L HA 0.405 4.744 4.340 -0.002 0.000 0.272 37 L C -0.851 175.882 176.870 -0.227 0.000 1.189 37 L CA 0.324 54.867 54.840 -0.495 0.000 0.846 37 L CB 0.049 41.868 42.059 -0.400 0.000 1.111 37 L HN 0.453 nan 8.230 nan 0.000 0.475 38 I N 5.105 125.515 120.570 -0.266 0.000 2.619 38 I HA 0.449 4.617 4.170 -0.002 0.000 0.292 38 I C -0.392 175.661 176.117 -0.107 0.000 1.100 38 I CA -0.472 60.749 61.300 -0.131 0.000 1.043 38 I CB 1.773 39.695 38.000 -0.130 0.000 1.239 38 I HN 0.669 nan 8.210 nan 0.000 0.420 39 R N 5.104 125.526 120.500 -0.128 0.000 2.480 39 R HA 0.493 4.831 4.340 -0.002 0.000 0.306 39 R C -0.519 175.648 176.300 -0.220 0.000 0.958 39 R CA -0.768 55.145 56.100 -0.313 0.000 0.861 39 R CB 1.867 31.991 30.300 -0.294 0.000 1.171 39 R HN 0.713 nan 8.270 nan 0.000 0.445 40 R N 4.632 125.003 120.500 -0.216 0.000 2.196 40 R HA 0.155 4.494 4.340 -0.002 0.000 0.340 40 R C 0.042 176.293 176.300 -0.082 0.000 1.043 40 R CA -0.405 55.634 56.100 -0.101 0.000 0.883 40 R CB 1.132 31.405 30.300 -0.046 0.000 1.078 40 R HN 0.531 nan 8.270 nan 0.000 0.462 41 V N 3.732 123.597 119.914 -0.081 0.000 2.261 41 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 41 V C 0.514 176.585 176.094 -0.038 0.000 1.047 41 V CA 2.157 64.415 62.300 -0.069 0.000 1.015 41 V CB -0.955 30.829 31.823 -0.065 0.000 0.642 41 V HN 0.999 nan 8.190 nan 0.000 0.446 42 N N -3.341 115.337 118.700 -0.038 0.000 3.308 42 N HA 0.154 4.893 4.740 -0.002 0.000 0.276 42 N C 0.356 175.832 175.510 -0.057 0.000 1.533 42 N CA -0.585 52.444 53.050 -0.035 0.000 0.878 42 N CB 0.561 39.028 38.487 -0.034 0.000 1.566 42 N HN -0.250 nan 8.380 nan 0.000 0.546 43 E N 0.090 120.251 120.200 -0.066 0.000 2.095 43 E HA -0.238 4.110 4.350 -0.002 0.000 0.212 43 E C 0.243 176.802 176.600 -0.068 0.000 1.044 43 E CA 2.045 58.396 56.400 -0.081 0.000 0.857 43 E CB -0.501 29.157 29.700 -0.070 0.000 0.764 43 E HN 0.678 nan 8.360 nan 0.000 0.462 44 D N -0.716 119.652 120.400 -0.053 0.000 2.347 44 D HA -0.048 4.591 4.640 -0.002 0.000 0.213 44 D C 0.259 176.533 176.300 -0.043 0.000 0.985 44 D CA 0.071 54.044 54.000 -0.045 0.000 0.879 44 D CB 0.397 41.175 40.800 -0.037 0.000 0.919 44 D HN 0.025 nan 8.370 nan 0.000 0.526 45 L N 1.647 122.841 121.223 -0.047 0.000 2.342 45 L HA 0.333 4.672 4.340 -0.002 0.000 0.276 45 L C -1.139 175.700 176.870 -0.052 0.000 0.997 45 L CA -0.471 54.343 54.840 -0.045 0.000 0.838 45 L CB 1.366 43.401 42.059 -0.041 0.000 1.224 45 L HN -0.229 nan 8.230 nan 0.000 0.416 46 L N 4.597 125.790 121.223 -0.049 0.000 2.334 46 L HA 0.687 5.026 4.340 -0.002 0.000 0.275 46 L C -0.209 176.632 176.870 -0.048 0.000 1.036 46 L CA -0.532 54.275 54.840 -0.056 0.000 0.807 46 L CB 1.809 43.838 42.059 -0.050 0.000 1.231 46 L HN 0.651 nan 8.230 nan 0.000 0.438 47 E N 3.874 124.041 120.200 -0.054 0.000 2.331 47 E HA 0.492 4.841 4.350 -0.002 0.000 0.275 47 E C -2.898 173.687 176.600 -0.024 0.000 0.895 47 E CA -2.101 54.278 56.400 -0.035 0.000 0.753 47 E CB 2.948 32.627 29.700 -0.034 0.000 1.216 47 E HN 0.197 nan 8.360 nan 0.000 0.434 48 P HA 0.108 nan 4.420 nan 0.000 0.281 48 P C -0.353 176.966 177.300 0.032 0.000 1.252 48 P CA -0.404 62.702 63.100 0.010 0.000 0.778 48 P CB 1.258 32.970 31.700 0.020 0.000 0.895 49 V N 3.523 123.467 119.914 0.051 0.000 2.465 49 V HA 0.184 4.303 4.120 -0.002 0.000 0.279 49 V C 0.957 177.117 176.094 0.109 0.000 1.045 49 V CA -0.257 62.097 62.300 0.090 0.000 0.938 49 V CB 1.129 33.029 31.823 0.127 0.000 0.986 49 V HN 0.698 nan 8.190 nan 0.000 0.467 50 S N 4.327 120.084 115.700 0.096 0.000 2.439 50 S HA 0.415 4.884 4.470 -0.002 0.000 0.282 50 S C -0.344 174.321 174.600 0.109 0.000 1.170 50 S CA -0.648 57.608 58.200 0.094 0.000 1.054 50 S CB 0.350 63.587 63.200 0.061 0.000 0.956 50 S HN 0.654 nan 8.310 nan 0.000 0.490 51 c N 3.741 122.424 118.600 0.137 0.000 2.397 51 c HA 0.839 5.407 4.570 -0.002 0.000 0.343 51 c C -0.067 174.046 174.090 0.037 0.000 1.188 51 c CA -0.576 55.826 56.329 0.121 0.000 1.992 51 c CB 0.996 43.651 42.510 0.242 0.000 2.358 51 c HN 1.040 nan 8.230 nan 0.000 0.518 52 D N 0.739 121.125 120.400 -0.022 0.000 2.531 52 D HA 0.529 5.168 4.640 -0.002 0.000 0.244 52 D C -0.960 175.271 176.300 -0.115 0.000 1.090 52 D CA -0.737 53.231 54.000 -0.053 0.000 0.989 52 D CB 0.314 41.092 40.800 -0.037 0.000 1.433 52 D HN 0.059 nan 8.370 nan 0.000 0.492 53 L N 0.550 121.706 121.223 -0.111 0.000 2.485 53 L HA 0.357 4.696 4.340 -0.002 0.000 0.275 53 L C 0.742 177.527 176.870 -0.142 0.000 1.207 53 L CA 0.373 55.127 54.840 -0.142 0.000 0.855 53 L CB 0.384 42.380 42.059 -0.104 0.000 1.114 53 L HN 0.584 nan 8.230 nan 0.000 0.485 54 S N 0.904 116.501 115.700 -0.171 0.000 2.536 54 S HA 0.375 4.844 4.470 -0.002 0.000 0.298 54 S C 0.494 175.016 174.600 -0.130 0.000 1.083 54 S CA -0.688 57.419 58.200 -0.153 0.000 0.995 54 S CB 1.038 64.124 63.200 -0.190 0.000 1.058 54 S HN 0.637 nan 8.310 nan 0.000 0.488 55 D N 1.673 122.009 120.400 -0.107 0.000 2.312 55 D HA 0.093 4.732 4.640 -0.002 0.000 0.211 55 D C 0.218 176.465 176.300 -0.089 0.000 0.964 55 D CA 1.110 55.058 54.000 -0.087 0.000 0.877 55 D CB 0.145 40.904 40.800 -0.069 0.000 0.924 55 D HN 0.696 nan 8.370 nan 0.000 0.515 56 D N -0.655 119.678 120.400 -0.113 0.000 2.687 56 D HA 0.305 4.944 4.640 -0.002 0.000 0.264 56 D C 0.098 176.326 176.300 -0.120 0.000 1.091 56 D CA -0.612 53.325 54.000 -0.105 0.000 1.123 56 D CB 1.596 42.332 40.800 -0.106 0.000 1.407 56 D HN -0.248 nan 8.370 nan 0.000 0.591 57 M N 1.043 120.588 119.600 -0.091 0.000 3.269 57 M HA 0.167 4.646 4.480 -0.002 0.000 0.340 57 M C -2.391 173.892 176.300 -0.028 0.000 1.662 57 M CA -1.366 53.898 55.300 -0.059 0.000 0.547 57 M CB 1.018 33.611 32.600 -0.011 0.000 1.449 57 M HN 0.144 nan 8.290 nan 0.000 0.459 58 P HA -0.020 nan 4.420 nan 0.000 0.242 58 P C 0.535 177.971 177.300 0.227 0.000 1.197 58 P CA 0.882 63.954 63.100 -0.046 0.000 0.765 58 P CB 0.157 31.719 31.700 -0.229 0.000 0.936 59 W N 0.562 121.905 121.300 0.072 0.000 2.741 59 W HA 0.236 4.895 4.660 -0.003 0.000 0.317 59 W C 0.498 177.081 176.519 0.106 0.000 1.029 59 W CA 0.073 57.489 57.345 0.118 0.000 1.511 59 W CB -0.151 29.437 29.460 0.213 0.000 1.025 59 W HN -0.017 nan 8.180 nan 0.000 0.554 60 S N -0.904 114.958 115.700 0.271 0.000 2.578 60 S HA 0.757 5.225 4.470 -0.002 0.000 0.272 60 S C -0.675 174.000 174.600 0.125 0.000 1.145 60 S CA -0.754 57.556 58.200 0.183 0.000 0.835 60 S CB 1.629 64.942 63.200 0.189 0.000 1.104 60 S HN 0.078 nan 8.310 nan 0.000 0.458 61 A N 0.076 122.953 122.820 0.095 0.000 2.272 61 A HA 0.780 5.099 4.320 -0.002 0.000 0.275 61 A C 0.058 177.683 177.584 0.068 0.000 1.096 61 A CA -0.510 51.568 52.037 0.070 0.000 0.822 61 A CB 0.422 19.457 19.000 0.057 0.000 1.088 61 A HN 1.519 nan 8.150 nan 0.000 0.495 62 c N 1.148 119.782 118.600 0.057 0.000 2.369 62 c HA 0.739 5.308 4.570 -0.002 0.000 0.322 62 c C -2.506 171.625 174.090 0.069 0.000 1.258 62 c CA -1.380 54.987 56.329 0.064 0.000 1.487 62 c CB 0.944 43.487 42.510 0.055 0.000 2.165 62 c HN 0.670 nan 8.230 nan 0.000 0.483 63 P HA 0.320 nan 4.420 nan 0.000 0.202 63 P C -0.954 176.419 177.300 0.123 0.000 1.869 63 P CA 0.374 63.518 63.100 0.073 0.000 1.017 63 P CB -0.341 31.395 31.700 0.060 0.000 1.848 64 H N 0.585 119.657 119.070 0.005 0.000 3.046 64 H HA 0.389 4.944 4.556 -0.001 0.000 0.361 64 H C -1.983 173.344 175.328 -0.002 0.000 1.235 64 H CA -1.423 54.626 56.048 0.001 0.000 1.146 64 H CB 1.919 31.680 29.762 -0.001 0.000 1.859 64 H HN -0.181 nan 8.280 nan 0.000 0.548 65 P HA 0.052 nan 4.420 nan 0.000 0.245 65 P C -0.795 176.510 177.300 0.007 0.000 1.212 65 P CA 0.388 63.394 63.100 -0.158 0.000 0.774 65 P CB 0.080 31.655 31.700 -0.208 0.000 0.999 66 R N -1.241 119.422 120.500 0.272 0.000 2.928 66 R HA 0.445 4.783 4.340 -0.002 0.000 0.248 66 R C -1.069 175.331 176.300 0.166 0.000 1.796 66 R CA -0.463 55.765 56.100 0.214 0.000 1.477 66 R CB -0.935 29.454 30.300 0.148 0.000 1.484 66 R HN -0.193 nan 8.270 nan 0.000 0.623 67 c N 1.135 119.786 118.600 0.084 0.000 2.443 67 c HA 0.543 5.112 4.570 -0.002 0.000 0.369 67 c C 0.684 174.752 174.090 -0.038 0.000 1.241 67 c CA -0.490 55.845 56.329 0.009 0.000 2.413 67 c CB 1.517 44.032 42.510 0.007 0.000 2.451 67 c HN 0.585 nan 8.230 nan 0.000 0.595 68 V N 3.616 123.480 119.914 -0.083 0.000 2.289 68 V HA 0.257 4.376 4.120 -0.002 0.000 0.272 68 V C -2.334 173.626 176.094 -0.224 0.000 1.026 68 V CA -1.080 61.144 62.300 -0.127 0.000 0.807 68 V CB 0.652 32.406 31.823 -0.114 0.000 1.044 68 V HN 0.759 nan 8.190 nan 0.000 0.443 69 P HA 0.363 nan 4.420 nan 0.000 0.275 69 P C -0.460 176.606 177.300 -0.389 0.000 1.227 69 P CA -0.199 62.733 63.100 -0.280 0.000 0.781 69 P CB 0.748 32.340 31.700 -0.179 0.000 0.906 70 R N 2.332 122.481 120.500 -0.585 0.000 2.854 70 R HA 0.618 4.956 4.340 -0.002 0.000 0.271 70 R C -0.263 175.807 176.300 -0.383 0.000 0.996 70 R CA -0.892 54.861 56.100 -0.578 0.000 0.961 70 R CB 2.036 31.731 30.300 -1.007 0.000 1.182 70 R HN 0.473 nan 8.270 nan 0.000 0.479 71 R N 1.206 121.564 120.500 -0.237 0.000 2.502 71 R HA 0.416 4.755 4.340 -0.002 0.000 0.298 71 R C -1.328 174.947 176.300 -0.042 0.000 1.018 71 R CA -0.326 55.689 56.100 -0.142 0.000 0.899 71 R CB 0.915 31.116 30.300 -0.166 0.000 1.181 71 R HN 0.793 nan 8.270 nan 0.000 0.444 72 c N 2.559 121.191 118.600 0.053 0.000 2.562 72 c HA 0.757 5.325 4.570 -0.002 0.000 0.332 72 c C -0.240 173.904 174.090 0.090 0.000 1.201 72 c CA -0.865 55.523 56.329 0.099 0.000 1.803 72 c CB 1.598 44.224 42.510 0.192 0.000 2.328 72 c HN 0.485 nan 8.230 nan 0.000 0.500 73 V N 2.396 122.351 119.914 0.068 0.000 2.482 73 V HA 0.441 4.559 4.120 -0.002 0.000 0.295 73 V C -0.543 175.601 176.094 0.084 0.000 1.026 73 V CA -0.131 62.194 62.300 0.042 0.000 0.856 73 V CB 1.392 33.168 31.823 -0.077 0.000 1.001 73 V HN 0.807 nan 8.190 nan 0.000 0.424 74 I N 7.748 128.410 120.570 0.153 0.000 2.354 74 I HA 0.740 4.909 4.170 -0.002 0.000 0.292 74 I C -2.469 173.753 176.117 0.174 0.000 0.989 74 I CA -2.027 59.362 61.300 0.150 0.000 1.188 74 I CB 2.165 40.264 38.000 0.164 0.000 1.342 74 I HN 0.402 nan 8.210 nan 0.000 0.457 75 P HA 0.298 nan 4.420 nan 0.000 0.282 75 P C -1.418 175.924 177.300 0.071 0.000 1.249 75 P CA -0.351 62.832 63.100 0.139 0.000 0.806 75 P CB 0.955 32.708 31.700 0.089 0.000 0.984 76 C N 2.510 121.843 119.300 0.054 0.000 2.642 76 C HA 0.372 4.831 4.460 -0.002 0.000 0.344 76 C C 0.215 175.157 174.990 -0.080 0.000 1.110 76 C CA -0.859 58.092 59.018 -0.112 0.000 1.298 76 C CB 1.464 28.958 27.740 -0.410 0.000 1.827 76 C HN 0.587 nan 8.230 nan 0.000 0.467 77 Q N 1.338 121.086 119.800 -0.087 0.000 2.368 77 Q HA 0.616 4.955 4.340 -0.002 0.000 0.237 77 Q C 0.059 175.935 176.000 -0.206 0.000 0.987 77 Q CA 0.616 56.375 55.803 -0.073 0.000 0.896 77 Q CB 0.531 29.244 28.738 -0.042 0.000 1.241 77 Q HN 1.952 nan 8.270 nan 0.000 0.485 78 S N -0.056 115.551 115.700 -0.155 0.000 2.966 78 S HA 0.107 4.576 4.470 -0.002 0.000 0.857 78 S C -0.802 173.507 174.600 -0.484 0.000 0.947 78 S CA 0.078 58.153 58.200 -0.209 0.000 1.385 78 S CB -1.631 61.459 63.200 -0.183 0.000 0.990 78 S HN 0.504 nan 8.310 nan 0.000 0.243 79 F N 0.974 120.768 119.950 -0.260 0.000 2.665 79 F HA 0.843 5.369 4.527 -0.002 0.000 0.308 79 F C 0.182 175.748 175.800 -0.390 0.000 1.112 79 F CA -0.301 57.440 58.000 -0.431 0.000 0.972 79 F CB 2.143 40.623 39.000 -0.867 0.000 1.295 79 F HN 1.128 nan 8.300 nan 0.000 0.440 80 V N 2.040 121.917 119.914 -0.063 0.000 3.278 80 V HA 0.245 4.364 4.120 -0.002 0.000 0.288 80 V C 0.039 176.223 176.094 0.150 0.000 1.514 80 V CA -0.618 61.710 62.300 0.047 0.000 1.051 80 V CB 2.230 34.077 31.823 0.040 0.000 1.163 80 V HN 0.664 nan 8.190 nan 0.000 0.458 81 V N 0.286 120.325 119.914 0.208 0.000 2.453 81 V HA -0.167 3.952 4.120 -0.002 0.000 0.252 81 V C 2.128 178.291 176.094 0.115 0.000 1.068 81 V CA 2.811 65.226 62.300 0.191 0.000 1.070 81 V CB -1.842 30.055 31.823 0.124 0.000 0.664 81 V HN 1.206 nan 8.190 nan 0.000 0.461 82 T N -3.096 111.504 114.554 0.076 0.000 3.118 82 T HA -0.006 4.343 4.350 -0.002 0.000 0.260 82 T C 0.454 175.174 174.700 0.034 0.000 1.139 82 T CA 0.320 62.449 62.100 0.048 0.000 1.085 82 T CB -0.695 68.193 68.868 0.035 0.000 0.934 82 T HN 0.460 nan 8.240 nan 0.000 0.518 83 D N 1.845 122.269 120.400 0.039 0.000 2.417 83 D HA 0.366 5.004 4.640 -0.002 0.000 0.250 83 D C -0.556 175.724 176.300 -0.034 0.000 1.166 83 D CA -0.000 54.000 54.000 -0.000 0.000 0.881 83 D CB 1.329 42.137 40.800 0.014 0.000 1.164 83 D HN 0.140 nan 8.370 nan 0.000 0.467 84 V N 3.564 123.398 119.914 -0.135 0.000 2.487 84 V HA 0.241 4.360 4.120 -0.002 0.000 0.298 84 V C 0.049 175.795 176.094 -0.579 0.000 1.028 84 V CA -0.973 61.147 62.300 -0.300 0.000 0.860 84 V CB 2.135 33.775 31.823 -0.304 0.000 0.991 84 V HN 0.372 nan 8.190 nan 0.000 0.427 85 D N 2.780 122.878 120.400 -0.503 0.000 2.210 85 D HA 0.407 5.046 4.640 -0.002 0.000 0.249 85 D C -1.101 174.686 176.300 -0.855 0.000 1.078 85 D CA 0.000 53.604 54.000 -0.660 0.000 0.875 85 D CB 1.839 42.365 40.800 -0.457 0.000 1.175 85 D HN 0.476 nan 8.370 nan 0.000 0.440 86 Y N 1.426 121.512 120.300 -0.358 0.000 2.342 86 Y HA 0.371 4.920 4.550 -0.003 0.000 0.338 86 Y C -0.142 175.514 175.900 -0.406 0.000 0.965 86 Y CA -0.777 57.172 58.100 -0.251 0.000 1.159 86 Y CB 0.639 39.003 38.460 -0.159 0.000 1.157 86 Y HN 0.148 nan 8.280 nan 0.000 0.486 87 F N 1.777 121.723 119.950 -0.006 0.000 2.508 87 F HA 0.720 5.246 4.527 -0.002 0.000 0.325 87 F C 0.274 175.973 175.800 -0.169 0.000 1.090 87 F CA -0.519 57.398 58.000 -0.137 0.000 0.945 87 F CB 2.157 41.039 39.000 -0.196 0.000 1.156 87 F HN 0.519 nan 8.300 nan 0.000 0.463 88 S N 0.872 116.504 115.700 -0.114 0.000 2.776 88 S HA 0.773 5.242 4.470 -0.002 0.000 0.292 88 S C -1.628 172.685 174.600 -0.479 0.000 1.187 88 S CA -0.850 57.255 58.200 -0.159 0.000 0.834 88 S CB 1.836 65.015 63.200 -0.036 0.000 1.199 88 S HN 0.266 nan 8.310 nan 0.000 0.514 89 F N 0.923 120.810 119.950 -0.105 0.000 2.536 89 F HA 0.539 5.066 4.527 -0.001 0.000 0.322 89 F C 0.117 175.864 175.800 -0.088 0.000 1.144 89 F CA -0.339 57.564 58.000 -0.161 0.000 0.924 89 F CB 2.267 41.129 39.000 -0.230 0.000 1.181 89 F HN 0.665 nan 8.300 nan 0.000 0.438 90 Q N 4.975 124.821 119.800 0.077 0.000 2.241 90 Q HA 0.437 4.776 4.340 -0.002 0.000 0.254 90 Q C -2.435 173.609 176.000 0.072 0.000 0.917 90 Q CA -2.139 53.696 55.803 0.054 0.000 0.919 90 Q CB 1.754 30.508 28.738 0.026 0.000 1.237 90 Q HN 0.230 nan 8.270 nan 0.000 0.434 91 P HA -0.054 nan 4.420 nan 0.000 0.269 91 P C -0.466 176.861 177.300 0.045 0.000 1.215 91 P CA 0.058 63.187 63.100 0.048 0.000 0.780 91 P CB 0.550 32.268 31.700 0.031 0.000 0.898 92 D N 1.205 121.633 120.400 0.047 0.000 2.309 92 D HA -0.141 4.497 4.640 -0.002 0.000 0.212 92 D C 0.334 176.652 176.300 0.029 0.000 0.968 92 D CA 1.066 55.091 54.000 0.042 0.000 0.882 92 D CB -0.085 40.741 40.800 0.043 0.000 0.918 92 D HN 0.479 nan 8.370 nan 0.000 0.503 93 R N -1.819 118.695 120.500 0.024 0.000 2.692 93 R HA 0.476 4.814 4.340 -0.002 0.000 0.269 93 R C -3.080 173.228 176.300 0.013 0.000 1.030 93 R CA -1.880 54.231 56.100 0.017 0.000 0.882 93 R CB -0.081 30.228 30.300 0.015 0.000 1.250 93 R HN -0.258 nan 8.270 nan 0.000 0.465 94 P HA 0.048 nan 4.420 nan 0.000 0.261 94 P C -0.785 176.518 177.300 0.006 0.000 1.183 94 P CA 0.227 63.331 63.100 0.007 0.000 0.761 94 P CB 0.482 32.184 31.700 0.004 0.000 0.785 95 L N 2.852 124.078 121.223 0.005 0.000 2.365 95 L HA 0.875 5.213 4.340 -0.002 0.000 0.273 95 L C 0.728 177.599 176.870 0.001 0.000 1.000 95 L CA -0.373 54.470 54.840 0.004 0.000 0.819 95 L CB 2.261 44.323 42.059 0.005 0.000 1.284 95 L HN 0.628 nan 8.230 nan 0.000 0.418 96 G N 1.082 109.882 108.800 -0.000 0.000 2.313 96 G HA2 0.560 4.519 3.960 -0.002 0.000 0.296 96 G HA3 0.560 4.519 3.960 -0.002 0.000 0.296 96 G C -1.472 173.426 174.900 -0.003 0.000 1.356 96 G CA -0.390 44.709 45.100 -0.003 0.000 0.833 96 G HN 0.505 nan 8.290 nan 0.000 0.552 97 T N -1.094 113.456 114.554 -0.006 0.000 2.830 97 T HA 0.768 5.117 4.350 -0.002 0.000 0.322 97 T C -0.843 173.851 174.700 -0.010 0.000 1.501 97 T CA -0.905 61.191 62.100 -0.006 0.000 1.036 97 T CB 2.354 71.219 68.868 -0.006 0.000 1.379 97 T HN 1.050 nan 8.240 nan 0.000 0.493 98 R N 1.190 121.684 120.500 -0.010 0.000 2.522 98 R HA 0.698 5.036 4.340 -0.002 0.000 0.273 98 R C -2.219 174.073 176.300 -0.014 0.000 1.133 98 R CA -0.760 55.331 56.100 -0.014 0.000 0.969 98 R CB 1.332 31.625 30.300 -0.010 0.000 1.235 98 R HN 0.696 nan 8.270 nan 0.000 0.433 99 L N 3.326 124.534 121.223 -0.025 0.000 2.408 99 L HA 0.547 4.886 4.340 -0.002 0.000 0.268 99 L C -0.913 175.935 176.870 -0.038 0.000 0.986 99 L CA -0.633 54.190 54.840 -0.028 0.000 0.820 99 L CB 2.573 44.600 42.059 -0.053 0.000 1.303 99 L HN 0.864 nan 8.230 nan 0.000 0.411 100 T N 3.176 117.719 114.554 -0.018 0.000 2.770 100 T HA 0.483 4.832 4.350 -0.002 0.000 0.283 100 T C -1.025 173.665 174.700 -0.017 0.000 0.988 100 T CA -0.508 61.581 62.100 -0.018 0.000 0.957 100 T CB 1.208 70.078 68.868 0.003 0.000 0.930 100 T HN 0.397 nan 8.240 nan 0.000 0.443 101 V N 4.898 124.774 119.914 -0.062 0.000 2.407 101 V HA 0.646 4.764 4.120 -0.002 0.000 0.291 101 V C -0.208 175.904 176.094 0.030 0.000 1.018 101 V CA -0.337 61.897 62.300 -0.110 0.000 0.842 101 V CB 1.601 33.158 31.823 -0.444 0.000 0.996 101 V HN 1.008 nan 8.190 nan 0.000 0.426 102 T N 8.428 123.085 114.554 0.171 0.000 2.723 102 T HA 0.352 4.700 4.350 -0.002 0.000 0.297 102 T C 1.460 176.296 174.700 0.227 0.000 0.925 102 T CA -0.187 62.010 62.100 0.162 0.000 1.030 102 T CB 1.053 70.007 68.868 0.143 0.000 0.905 102 T HN 0.681 nan 8.240 nan 0.000 0.502 103 L N 2.726 124.055 121.223 0.176 0.000 2.089 103 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 103 L C 3.018 180.115 176.870 0.378 0.000 1.079 103 L CA 1.739 56.701 54.840 0.204 0.000 0.758 103 L CB -1.261 40.841 42.059 0.072 0.000 0.891 103 L HN 0.747 nan 8.230 nan 0.000 0.433 104 T N -3.793 110.994 114.554 0.388 0.000 2.962 104 T HA -0.181 4.168 4.350 -0.002 0.000 0.270 104 T C 1.625 176.402 174.700 0.129 0.000 1.088 104 T CA 0.866 63.133 62.100 0.277 0.000 1.127 104 T CB -0.147 68.778 68.868 0.095 0.000 0.883 104 T HN 0.431 nan 8.240 nan 0.000 0.493 105 Q N -0.308 119.559 119.800 0.112 0.000 2.360 105 Q HA 0.131 4.470 4.340 -0.002 0.000 0.202 105 Q C 0.346 176.231 176.000 -0.192 0.000 0.915 105 Q CA 0.299 56.077 55.803 -0.042 0.000 0.943 105 Q CB 0.370 29.071 28.738 -0.062 0.000 1.064 105 Q HN 0.661 nan 8.270 nan 0.000 0.511 106 H N -0.227 118.884 119.070 0.069 0.000 2.790 106 H HA 0.172 4.727 4.556 -0.003 0.000 0.232 106 H C -0.787 174.572 175.328 0.052 0.000 1.313 106 H CA -0.124 55.950 56.048 0.043 0.000 1.011 106 H CB 0.823 30.602 29.762 0.028 0.000 2.105 106 H HN 0.000 nan 8.280 nan 0.000 0.580 107 V N 0.069 120.070 119.914 0.144 0.000 2.481 107 V HA 0.426 4.544 4.120 -0.002 0.000 0.286 107 V C -0.222 175.909 176.094 0.062 0.000 1.042 107 V CA -0.475 61.907 62.300 0.137 0.000 0.928 107 V CB 2.412 34.376 31.823 0.234 0.000 0.986 107 V HN 0.364 nan 8.190 nan 0.000 0.462 108 Q N 6.680 126.507 119.800 0.044 0.000 2.381 108 Q HA 0.539 4.878 4.340 -0.002 0.000 0.263 108 Q C -2.542 173.460 176.000 0.004 0.000 1.030 108 Q CA -2.018 53.785 55.803 0.001 0.000 0.772 108 Q CB 2.053 30.784 28.738 -0.012 0.000 1.232 108 Q HN 0.793 nan 8.270 nan 0.000 0.476 109 P HA 0.236 nan 4.420 nan 0.000 0.273 109 P C -2.697 174.601 177.300 -0.003 0.000 1.250 109 P CA -1.311 61.789 63.100 -0.001 0.000 0.793 109 P CB -0.222 31.452 31.700 -0.043 0.000 1.011 110 P HA 0.181 nan 4.420 nan 0.000 0.282 110 P C -0.126 177.200 177.300 0.044 0.000 1.249 110 P CA -0.338 62.784 63.100 0.037 0.000 0.806 110 P CB 0.366 32.104 31.700 0.063 0.000 0.984 111 E N 3.099 123.313 120.200 0.022 0.000 2.708 111 E HA -0.067 4.282 4.350 -0.002 0.000 0.260 111 E C -1.910 174.737 176.600 0.078 0.000 0.937 111 E CA -0.840 55.572 56.400 0.020 0.000 0.953 111 E CB -0.199 29.513 29.700 0.019 0.000 0.915 111 E HN 0.291 nan 8.360 nan 0.000 0.487 112 P HA -0.024 nan 4.420 nan 0.000 0.268 112 P C -0.544 176.806 177.300 0.083 0.000 1.208 112 P CA 0.391 63.550 63.100 0.098 0.000 0.777 112 P CB 0.547 32.161 31.700 -0.142 0.000 0.875 113 R N 0.690 121.274 120.500 0.139 0.000 2.795 113 R HA 0.369 4.708 4.340 -0.002 0.000 0.268 113 R C -1.346 175.042 176.300 0.146 0.000 1.041 113 R CA -0.583 55.586 56.100 0.115 0.000 0.927 113 R CB 0.080 30.436 30.300 0.092 0.000 1.235 113 R HN 0.398 nan 8.270 nan 0.000 0.463 114 D N 0.796 121.263 120.400 0.112 0.000 2.746 114 D HA -0.150 4.488 4.640 -0.002 0.000 0.241 114 D C -0.396 175.989 176.300 0.141 0.000 1.140 114 D CA 0.642 54.706 54.000 0.106 0.000 0.707 114 D CB -0.790 40.062 40.800 0.087 0.000 1.034 114 D HN 0.394 nan 8.370 nan 0.000 0.423 115 L N 0.588 121.894 121.223 0.138 0.000 2.462 115 L HA 0.046 4.385 4.340 -0.002 0.000 0.272 115 L C 0.977 177.915 176.870 0.113 0.000 1.166 115 L CA 0.902 55.835 54.840 0.155 0.000 0.880 115 L CB 0.499 42.631 42.059 0.121 0.000 1.142 115 L HN 0.092 nan 8.230 nan 0.000 0.473 116 Q N 3.626 123.485 119.800 0.098 0.000 2.397 116 Q HA 0.535 4.874 4.340 -0.002 0.000 0.275 116 Q C -1.128 174.865 176.000 -0.011 0.000 1.090 116 Q CA -0.926 54.904 55.803 0.045 0.000 0.809 116 Q CB 3.384 32.138 28.738 0.027 0.000 1.362 116 Q HN 0.438 nan 8.270 nan 0.000 0.431 117 I N 1.560 122.105 120.570 -0.043 0.000 2.377 117 I HA 0.389 4.557 4.170 -0.002 0.000 0.293 117 I C -0.230 175.857 176.117 -0.050 0.000 0.987 117 I CA -0.235 60.981 61.300 -0.140 0.000 1.185 117 I CB 1.580 39.395 38.000 -0.308 0.000 1.341 117 I HN 0.495 nan 8.210 nan 0.000 0.455 118 S N 3.360 119.027 115.700 -0.055 0.000 2.536 118 S HA 0.612 5.080 4.470 -0.002 0.000 0.298 118 S C 0.066 174.655 174.600 -0.019 0.000 1.083 118 S CA -0.710 57.476 58.200 -0.022 0.000 0.995 118 S CB 2.128 65.302 63.200 -0.043 0.000 1.058 118 S HN 0.719 nan 8.310 nan 0.000 0.488 119 T N -0.738 113.808 114.554 -0.014 0.000 2.867 119 T HA 0.565 4.914 4.350 -0.002 0.000 0.282 119 T C -1.148 173.465 174.700 -0.144 0.000 1.000 119 T CA -0.699 61.327 62.100 -0.124 0.000 1.042 119 T CB 1.216 70.023 68.868 -0.101 0.000 0.973 119 T HN 0.397 nan 8.240 nan 0.000 0.465 120 D N 2.906 123.179 120.400 -0.212 0.000 2.420 120 D HA 0.212 4.851 4.640 -0.002 0.000 0.255 120 D C 0.757 176.971 176.300 -0.143 0.000 1.185 120 D CA 0.005 53.927 54.000 -0.131 0.000 0.904 120 D CB 0.594 41.337 40.800 -0.095 0.000 1.102 120 D HN 0.642 nan 8.370 nan 0.000 0.534 121 Q N 1.660 121.386 119.800 -0.124 0.000 2.224 121 Q HA -0.360 3.978 4.340 -0.002 0.000 0.415 121 Q C 0.878 176.739 176.000 -0.232 0.000 0.619 121 Q CA 2.523 58.255 55.803 -0.117 0.000 0.957 121 Q CB -1.540 27.169 28.738 -0.049 0.000 2.552 121 Q HN 0.646 nan 8.270 nan 0.000 0.903 122 D N 1.304 121.563 120.400 -0.235 0.000 2.349 122 D HA 0.083 4.722 4.640 -0.002 0.000 0.214 122 D C 0.646 176.578 176.300 -0.612 0.000 1.063 122 D CA 0.461 54.252 54.000 -0.349 0.000 0.847 122 D CB -0.069 40.588 40.800 -0.239 0.000 0.933 122 D HN 0.303 nan 8.370 nan 0.000 0.513 123 H N -1.346 117.465 119.070 -0.432 0.000 2.544 123 H HA 0.610 5.164 4.556 -0.002 0.000 0.342 123 H C -1.133 173.714 175.328 -0.803 0.000 1.185 123 H CA -0.560 55.242 56.048 -0.410 0.000 1.264 123 H CB 1.524 31.179 29.762 -0.178 0.000 1.607 123 H HN 0.171 nan 8.280 nan 0.000 0.550 124 F N 0.045 119.996 119.950 0.002 0.000 2.460 124 F HA 0.343 4.870 4.527 -0.001 0.000 0.341 124 F C 0.536 176.205 175.800 -0.218 0.000 1.130 124 F CA -0.854 57.038 58.000 -0.181 0.000 0.962 124 F CB 1.073 39.837 39.000 -0.393 0.000 1.171 124 F HN 0.283 nan 8.300 nan 0.000 0.436 125 L N 4.479 125.658 121.223 -0.074 0.000 2.261 125 L HA 0.710 5.048 4.340 -0.002 0.000 0.289 125 L C -0.810 175.985 176.870 -0.125 0.000 1.059 125 L CA -0.762 54.016 54.840 -0.103 0.000 0.816 125 L CB 0.541 42.537 42.059 -0.105 0.000 1.191 125 L HN 0.751 nan 8.230 nan 0.000 0.431 126 L N 4.598 125.750 121.223 -0.118 0.000 2.276 126 L HA 0.834 5.173 4.340 -0.002 0.000 0.286 126 L C 0.731 177.612 176.870 0.019 0.000 1.061 126 L CA 0.410 55.221 54.840 -0.049 0.000 0.807 126 L CB 1.656 43.717 42.059 0.004 0.000 1.177 126 L HN 0.888 nan 8.230 nan 0.000 0.429 127 T N 0.974 115.542 114.554 0.023 0.000 2.907 127 T HA 0.886 5.235 4.350 -0.002 0.000 0.290 127 T C -0.770 174.005 174.700 0.125 0.000 1.066 127 T CA -0.399 61.614 62.100 -0.144 0.000 1.012 127 T CB 1.590 70.334 68.868 -0.207 0.000 1.184 127 T HN 0.897 nan 8.240 nan 0.000 0.522 128 W N -0.559 120.654 121.300 -0.145 0.000 2.743 128 W HA 0.687 5.346 4.660 -0.001 0.000 0.434 128 W C -1.607 174.824 176.519 -0.147 0.000 1.048 128 W CA -0.411 56.858 57.345 -0.127 0.000 1.170 128 W CB 0.061 29.438 29.460 -0.138 0.000 1.466 128 W HN 1.241 nan 8.180 nan 0.000 0.596 129 S N -0.140 115.732 115.700 0.287 0.000 2.615 129 S HA 0.777 5.246 4.470 -0.002 0.000 0.269 129 S C -2.298 172.467 174.600 0.275 0.000 1.161 129 S CA -0.854 57.441 58.200 0.157 0.000 0.817 129 S CB 1.838 65.067 63.200 0.049 0.000 1.131 129 S HN 1.280 nan 8.310 nan 0.000 0.467 130 V N 1.069 121.129 119.914 0.242 0.000 2.525 130 V HA 0.773 4.891 4.120 -0.002 0.000 0.299 130 V C -0.042 176.149 176.094 0.163 0.000 1.034 130 V CA -0.265 62.191 62.300 0.260 0.000 0.863 130 V CB 1.464 33.550 31.823 0.439 0.000 0.999 130 V HN 1.386 nan 8.190 nan 0.000 0.423 131 A N 6.607 129.500 122.820 0.121 0.000 2.310 131 A HA 0.642 4.961 4.320 -0.002 0.000 0.300 131 A C -0.241 177.392 177.584 0.080 0.000 1.269 131 A CA -0.246 51.841 52.037 0.084 0.000 0.909 131 A CB -0.017 19.021 19.000 0.064 0.000 1.144 131 A HN 0.657 nan 8.150 nan 0.000 0.540 139 W N 0.836 122.175 121.300 0.065 0.000 2.452 139 W HA 0.164 4.823 4.660 -0.002 0.000 0.313 139 W C -0.036 176.504 176.519 0.035 0.000 1.176 139 W CA 0.846 58.218 57.345 0.044 0.000 1.350 139 W CB 0.450 29.923 29.460 0.021 0.000 1.148 139 W HN 0.135 nan 8.180 nan 0.000 0.498 140 L N 1.129 122.566 121.223 0.357 0.000 2.305 140 L HA 0.606 4.945 4.340 -0.002 0.000 0.284 140 L C -0.009 176.934 176.870 0.121 0.000 1.013 140 L CA -0.097 54.859 54.840 0.193 0.000 0.819 140 L CB 0.723 42.945 42.059 0.272 0.000 1.227 140 L HN 0.040 nan 8.230 nan 0.000 0.417 141 S N 4.789 120.527 115.700 0.064 0.000 2.599 141 S HA 0.750 5.218 4.470 -0.002 0.000 0.294 141 S C -2.091 172.541 174.600 0.054 0.000 1.094 141 S CA -1.663 56.580 58.200 0.071 0.000 0.931 141 S CB 1.106 64.350 63.200 0.073 0.000 1.093 141 S HN 0.466 nan 8.310 nan 0.000 0.488 142 P HA -0.061 nan 4.420 nan 0.000 0.217 142 P C 1.505 178.835 177.300 0.050 0.000 1.148 142 P CA 1.733 64.883 63.100 0.084 0.000 0.828 142 P CB 0.089 31.847 31.700 0.096 0.000 0.783 143 G N -0.987 107.831 108.800 0.031 0.000 2.679 143 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.212 143 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.212 143 G C 0.980 175.867 174.900 -0.021 0.000 1.137 143 G CA 0.301 45.407 45.100 0.009 0.000 0.787 143 G HN 0.204 nan 8.290 nan 0.000 0.534 144 D N -0.336 120.044 120.400 -0.034 0.000 2.355 144 D HA 0.089 4.728 4.640 -0.002 0.000 0.218 144 D C 0.265 176.512 176.300 -0.087 0.000 1.004 144 D CA 0.149 54.111 54.000 -0.063 0.000 0.880 144 D CB 0.692 41.451 40.800 -0.068 0.000 0.911 144 D HN 0.116 nan 8.370 nan 0.000 0.528 145 L N 0.653 121.814 121.223 -0.104 0.000 2.331 145 L HA 0.406 4.744 4.340 -0.002 0.000 0.275 145 L C -0.061 176.643 176.870 -0.276 0.000 1.022 145 L CA -0.637 54.065 54.840 -0.229 0.000 0.812 145 L CB 1.880 43.788 42.059 -0.252 0.000 1.257 145 L HN -0.213 nan 8.230 nan 0.000 0.435 146 E N 1.476 121.428 120.200 -0.413 0.000 2.343 146 E HA 0.454 4.803 4.350 -0.002 0.000 0.278 146 E C -1.831 174.525 176.600 -0.406 0.000 0.910 146 E CA -0.537 55.705 56.400 -0.263 0.000 0.757 146 E CB 1.601 31.241 29.700 -0.099 0.000 1.218 146 E HN 0.281 nan 8.360 nan 0.000 0.435 147 F N 1.745 121.781 119.950 0.143 0.000 2.469 147 F HA 0.313 4.839 4.527 -0.003 0.000 0.332 147 F C 0.256 176.109 175.800 0.089 0.000 1.103 147 F CA -0.675 57.407 58.000 0.137 0.000 0.979 147 F CB 1.690 40.916 39.000 0.377 0.000 1.137 147 F HN 0.356 nan 8.300 nan 0.000 0.463 148 E N 2.999 123.307 120.200 0.180 0.000 2.145 148 E HA 0.550 4.899 4.350 -0.002 0.000 0.270 148 E C -1.738 174.957 176.600 0.159 0.000 0.906 148 E CA -0.822 55.672 56.400 0.157 0.000 0.761 148 E CB 1.885 31.649 29.700 0.108 0.000 1.116 148 E HN 0.543 nan 8.360 nan 0.000 0.408 149 V N 4.323 124.348 119.914 0.184 0.000 2.459 149 V HA 0.625 4.744 4.120 -0.002 0.000 0.295 149 V C -1.200 175.073 176.094 0.298 0.000 1.029 149 V CA -0.383 62.026 62.300 0.182 0.000 0.874 149 V CB 1.617 33.498 31.823 0.098 0.000 0.985 149 V HN 0.563 nan 8.190 nan 0.000 0.438 150 V N 7.805 127.897 119.914 0.297 0.000 2.628 150 V HA 0.731 4.850 4.120 -0.002 0.000 0.306 150 V C -0.640 175.743 176.094 0.481 0.000 1.045 150 V CA -0.320 62.162 62.300 0.303 0.000 0.905 150 V CB 1.688 33.600 31.823 0.150 0.000 0.997 150 V HN 1.120 nan 8.190 nan 0.000 0.436 151 Y N 2.778 123.272 120.300 0.323 0.000 2.655 151 Y HA 0.902 5.451 4.550 -0.002 0.000 0.336 151 Y C -0.724 175.305 175.900 0.214 0.000 1.154 151 Y CA -1.756 56.542 58.100 0.329 0.000 1.055 151 Y CB 1.645 40.318 38.460 0.355 0.000 1.295 151 Y HN 0.695 nan 8.280 nan 0.000 0.465 152 K N -0.125 120.407 120.400 0.220 0.000 2.711 152 K HA 0.526 4.844 4.320 -0.002 0.000 0.294 152 K C -1.809 174.630 176.600 -0.268 0.000 1.037 152 K CA -1.181 55.062 56.287 -0.074 0.000 0.858 152 K CB 1.253 33.501 32.500 -0.419 0.000 1.521 152 K HN 0.783 nan 8.250 nan 0.000 0.386 153 R N 0.985 121.164 120.500 -0.536 0.000 2.539 153 R HA 0.191 4.530 4.340 -0.002 0.000 0.275 153 R C 1.084 177.041 176.300 -0.572 0.000 1.077 153 R CA -0.497 55.106 56.100 -0.829 0.000 1.097 153 R CB 0.447 30.330 30.300 -0.695 0.000 1.018 153 R HN 0.570 nan 8.270 nan 0.000 0.483 154 L N 2.243 123.155 121.223 -0.518 0.000 2.051 154 L HA -0.272 4.067 4.340 -0.002 0.000 0.214 154 L C 2.139 178.805 176.870 -0.340 0.000 1.076 154 L CA 1.857 56.469 54.840 -0.380 0.000 0.758 154 L CB -0.227 41.660 42.059 -0.288 0.000 0.890 154 L HN 0.727 nan 8.230 nan 0.000 0.433 155 Q N -1.028 118.588 119.800 -0.306 0.000 2.403 155 Q HA 0.042 4.381 4.340 -0.002 0.000 0.203 155 Q C -0.390 175.462 176.000 -0.246 0.000 0.932 155 Q CA 0.107 55.769 55.803 -0.234 0.000 0.945 155 Q CB 0.032 28.663 28.738 -0.179 0.000 1.045 155 Q HN 0.429 nan 8.270 nan 0.000 0.511 156 D N 1.959 122.168 120.400 -0.318 0.000 2.332 156 D HA 0.196 4.835 4.640 -0.002 0.000 0.252 156 D C -0.093 175.998 176.300 -0.350 0.000 1.050 156 D CA -0.232 53.593 54.000 -0.292 0.000 0.970 156 D CB 1.634 42.258 40.800 -0.293 0.000 1.141 156 D HN 0.208 nan 8.370 nan 0.000 0.485 157 S N -0.398 115.148 115.700 -0.256 0.000 2.632 157 S HA 0.129 4.598 4.470 -0.002 0.000 0.267 157 S C 0.610 175.051 174.600 -0.266 0.000 1.276 157 S CA -0.599 57.461 58.200 -0.233 0.000 0.998 157 S CB 0.668 63.812 63.200 -0.094 0.000 0.953 157 S HN 0.598 nan 8.310 nan 0.000 0.547 158 W N 0.380 121.608 121.300 -0.120 0.000 2.699 158 W HA 0.138 4.795 4.660 -0.005 0.000 0.249 158 W C 2.680 179.130 176.519 -0.114 0.000 1.280 158 W CA 0.600 57.856 57.345 -0.148 0.000 1.345 158 W CB -0.921 28.418 29.460 -0.203 0.000 1.128 158 W HN 1.045 nan 8.180 nan 0.000 0.642 159 E N 0.948 121.210 120.200 0.104 0.000 2.095 159 E HA -0.277 4.072 4.350 -0.002 0.000 0.212 159 E C 1.059 177.688 176.600 0.050 0.000 1.044 159 E CA 2.166 58.602 56.400 0.061 0.000 0.857 159 E CB -0.843 28.866 29.700 0.016 0.000 0.764 159 E HN 0.224 nan 8.360 nan 0.000 0.462 160 D N -1.031 119.383 120.400 0.022 0.000 2.720 160 D HA 0.519 5.158 4.640 -0.002 0.000 0.285 160 D C -0.154 176.151 176.300 0.007 0.000 1.359 160 D CA 0.517 54.527 54.000 0.017 0.000 0.818 160 D CB 0.206 41.002 40.800 -0.006 0.000 1.108 160 D HN 0.616 nan 8.370 nan 0.000 0.474 161 A N 0.627 123.461 122.820 0.022 0.000 2.536 161 A HA 0.435 4.754 4.320 -0.002 0.000 0.234 161 A C 0.769 178.310 177.584 -0.071 0.000 1.076 161 A CA 0.011 52.026 52.037 -0.037 0.000 0.769 161 A CB 0.331 19.359 19.000 0.046 0.000 1.020 161 A HN 0.270 nan 8.150 nan 0.000 0.508 162 A N 1.892 124.571 122.820 -0.236 0.000 2.450 162 A HA 0.472 4.791 4.320 -0.002 0.000 0.255 162 A C 0.538 178.070 177.584 -0.088 0.000 1.096 162 A CA -0.287 51.640 52.037 -0.183 0.000 0.778 162 A CB -0.230 18.610 19.000 -0.267 0.000 1.031 162 A HN 1.437 nan 8.150 nan 0.000 0.494 163 I N 1.712 122.335 120.570 0.088 0.000 2.532 163 I HA 0.718 4.887 4.170 -0.002 0.000 0.292 163 I C -0.948 175.331 176.117 0.271 0.000 1.014 163 I CA -0.855 60.556 61.300 0.184 0.000 1.340 163 I CB 1.066 39.161 38.000 0.159 0.000 1.422 163 I HN 0.507 nan 8.210 nan 0.000 0.528 164 L N 6.704 128.118 121.223 0.318 0.000 2.410 164 L HA 0.609 4.948 4.340 -0.002 0.000 0.270 164 L C -1.426 175.584 176.870 0.234 0.000 0.983 164 L CA -0.392 54.619 54.840 0.285 0.000 0.822 164 L CB 1.808 44.042 42.059 0.293 0.000 1.285 164 L HN 0.667 nan 8.230 nan 0.000 0.409 165 L N 3.652 124.997 121.223 0.202 0.000 2.325 165 L HA 0.769 5.108 4.340 -0.002 0.000 0.278 165 L C -0.123 176.877 176.870 0.216 0.000 1.023 165 L CA -0.420 54.539 54.840 0.198 0.000 0.811 165 L CB 1.904 44.053 42.059 0.150 0.000 1.249 165 L HN 0.724 nan 8.230 nan 0.000 0.431 166 S N 0.675 116.548 115.700 0.288 0.000 2.569 166 S HA 0.394 4.863 4.470 -0.002 0.000 0.280 166 S C -0.141 174.658 174.600 0.331 0.000 1.111 166 S CA -0.745 57.629 58.200 0.290 0.000 0.887 166 S CB 1.502 64.909 63.200 0.346 0.000 1.095 166 S HN 0.735 nan 8.310 nan 0.000 0.476 167 N N 1.174 120.017 118.700 0.238 0.000 2.203 167 N HA 0.166 4.905 4.740 -0.002 0.000 0.207 167 N C 0.204 175.875 175.510 0.268 0.000 1.130 167 N CA 0.163 53.349 53.050 0.227 0.000 0.861 167 N CB 0.403 38.958 38.487 0.113 0.000 1.005 167 N HN 0.630 nan 8.380 nan 0.000 0.507 168 T N -3.623 111.078 114.554 0.246 0.000 2.807 168 T HA 0.465 4.814 4.350 -0.002 0.000 0.277 168 T C 0.300 174.951 174.700 -0.082 0.000 1.006 168 T CA -0.500 61.677 62.100 0.128 0.000 1.006 168 T CB 0.993 69.843 68.868 -0.030 0.000 1.274 168 T HN 0.084 nan 8.240 nan 0.000 0.569 169 S N -0.290 115.100 115.700 -0.517 0.000 2.526 169 S HA 0.336 4.804 4.470 -0.002 0.000 0.247 169 S C 0.084 173.523 174.600 -1.935 0.000 1.076 169 S CA -0.735 56.558 58.200 -1.512 0.000 1.105 169 S CB -1.040 61.354 63.200 -1.344 0.000 0.793 169 S HN 0.920 nan 8.310 nan 0.000 0.458 170 Q N -0.448 118.633 119.800 -1.198 0.000 2.501 170 Q HA 0.878 5.217 4.340 -0.002 0.000 0.288 170 Q C -1.417 174.382 176.000 -0.336 0.000 1.051 170 Q CA -1.354 53.893 55.803 -0.927 0.000 0.788 170 Q CB 1.646 30.077 28.738 -0.512 0.000 1.469 170 Q HN 0.330 nan 8.270 nan 0.000 0.416 171 A N 0.699 123.479 122.820 -0.068 0.000 2.572 171 A HA 0.809 5.128 4.320 -0.002 0.000 0.295 171 A C -1.109 176.452 177.584 -0.038 0.000 1.072 171 A CA -0.650 51.419 52.037 0.052 0.000 0.691 171 A CB 2.280 21.413 19.000 0.223 0.000 1.291 171 A HN 0.653 nan 8.150 nan 0.000 0.404 172 T N 1.397 115.908 114.554 -0.072 0.000 2.829 172 T HA 0.656 5.005 4.350 -0.002 0.000 0.280 172 T C -0.759 173.835 174.700 -0.176 0.000 0.999 172 T CA -0.201 61.841 62.100 -0.097 0.000 0.983 172 T CB 0.831 69.645 68.868 -0.089 0.000 0.968 172 T HN 0.455 nan 8.240 nan 0.000 0.446 173 L N 2.341 123.497 121.223 -0.112 0.000 2.376 173 L HA 0.700 5.039 4.340 -0.002 0.000 0.275 173 L C 0.600 177.590 176.870 0.199 0.000 0.987 173 L CA -0.620 54.085 54.840 -0.225 0.000 0.828 173 L CB 1.785 43.657 42.059 -0.312 0.000 1.249 173 L HN 0.840 nan 8.230 nan 0.000 0.409 174 G N 1.851 110.881 108.800 0.383 0.000 2.887 174 G HA2 0.494 4.452 3.960 -0.002 0.000 0.277 174 G HA3 0.494 4.452 3.960 -0.002 0.000 0.277 174 G C -2.060 172.981 174.900 0.235 0.000 1.346 174 G CA -1.060 44.215 45.100 0.293 0.000 1.058 174 G HN 0.369 nan 8.290 nan 0.000 0.535 175 P HA -0.168 nan 4.420 nan 0.000 0.217 175 P C 0.993 178.334 177.300 0.068 0.000 1.148 175 P CA 1.437 64.575 63.100 0.063 0.000 0.834 175 P CB 0.199 31.895 31.700 -0.007 0.000 0.783 176 E N -0.969 119.264 120.200 0.054 0.000 2.204 176 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 176 E C 1.888 178.414 176.600 -0.123 0.000 0.990 176 E CA 1.143 57.502 56.400 -0.069 0.000 0.821 176 E CB -1.002 28.578 29.700 -0.200 0.000 0.750 176 E HN 0.581 nan 8.360 nan 0.000 0.477 177 H N -0.852 118.278 119.070 0.099 0.000 2.648 177 H HA 0.297 4.852 4.556 -0.002 0.000 0.265 177 H C 0.176 175.566 175.328 0.104 0.000 0.961 177 H CA 0.178 56.314 56.048 0.146 0.000 1.185 177 H CB 0.924 30.724 29.762 0.063 0.000 1.449 177 H HN 0.057 nan 8.280 nan 0.000 0.523 178 L N 1.442 122.739 121.223 0.125 0.000 2.410 178 L HA 0.334 4.673 4.340 -0.002 0.000 0.270 178 L C -0.333 176.619 176.870 0.137 0.000 0.983 178 L CA -0.579 54.240 54.840 -0.035 0.000 0.822 178 L CB 3.082 45.005 42.059 -0.226 0.000 1.285 178 L HN -0.028 nan 8.230 nan 0.000 0.409 179 M N 4.537 124.320 119.600 0.305 0.000 2.219 179 M HA 0.253 4.732 4.480 -0.002 0.000 0.353 179 M C -2.230 174.194 176.300 0.207 0.000 1.304 179 M CA -1.152 54.279 55.300 0.219 0.000 1.115 179 M CB 1.160 33.859 32.600 0.165 0.000 1.664 179 M HN 0.203 nan 8.290 nan 0.000 0.459 180 P HA 0.091 nan 4.420 nan 0.000 0.272 180 P C -0.545 176.810 177.300 0.090 0.000 1.230 180 P CA 0.152 63.320 63.100 0.114 0.000 0.788 180 P CB 0.675 32.427 31.700 0.085 0.000 0.949 181 S N -1.173 114.579 115.700 0.086 0.000 3.635 181 S HA -0.102 4.367 4.470 -0.002 0.000 0.328 181 S C 0.134 174.753 174.600 0.031 0.000 1.135 181 S CA 1.114 59.351 58.200 0.061 0.000 0.942 181 S CB -1.898 61.339 63.200 0.063 0.000 0.930 181 S HN 0.602 nan 8.310 nan 0.000 0.512 182 S N -0.268 115.433 115.700 0.002 0.000 2.667 182 S HA 0.742 5.211 4.470 -0.002 0.000 0.292 182 S C -0.123 174.362 174.600 -0.192 0.000 1.126 182 S CA -0.826 57.308 58.200 -0.109 0.000 0.881 182 S CB 2.099 65.191 63.200 -0.180 0.000 1.132 182 S HN 0.171 nan 8.310 nan 0.000 0.492 183 T N 1.879 116.230 114.554 -0.338 0.000 2.779 183 T HA 0.544 4.893 4.350 -0.002 0.000 0.280 183 T C -1.518 172.800 174.700 -0.636 0.000 0.987 183 T CA -0.107 61.764 62.100 -0.380 0.000 0.966 183 T CB 0.167 68.884 68.868 -0.250 0.000 0.933 183 T HN 0.410 nan 8.240 nan 0.000 0.442 184 Y N 1.608 121.416 120.300 -0.821 0.000 2.387 184 Y HA 0.615 5.164 4.550 -0.001 0.000 0.336 184 Y C 0.139 175.565 175.900 -0.789 0.000 1.067 184 Y CA -0.636 56.876 58.100 -0.980 0.000 1.114 184 Y CB 1.646 39.151 38.460 -1.592 0.000 1.208 184 Y HN 0.351 nan 8.280 nan 0.000 0.458 185 V N 3.291 123.038 119.914 -0.280 0.000 2.581 185 V HA 0.926 5.045 4.120 -0.002 0.000 0.303 185 V C -0.955 175.316 176.094 0.296 0.000 1.041 185 V CA -0.493 61.809 62.300 0.003 0.000 0.907 185 V CB 1.259 33.038 31.823 -0.073 0.000 0.994 185 V HN 0.858 nan 8.190 nan 0.000 0.442 186 A N 6.527 129.668 122.820 0.534 0.000 2.454 186 A HA 1.036 5.354 4.320 -0.002 0.000 0.302 186 A C -0.722 177.085 177.584 0.372 0.000 1.079 186 A CA -0.893 51.483 52.037 0.566 0.000 0.731 186 A CB 1.804 21.169 19.000 0.609 0.000 1.299 186 A HN 1.119 nan 8.150 nan 0.000 0.413 187 R N -0.280 120.358 120.500 0.230 0.000 2.774 187 R HA 0.834 5.172 4.340 -0.002 0.000 0.272 187 R C -1.676 174.670 176.300 0.075 0.000 1.000 187 R CA -0.765 55.364 56.100 0.050 0.000 0.906 187 R CB 1.604 31.774 30.300 -0.217 0.000 1.227 187 R HN 0.473 nan 8.270 nan 0.000 0.468 188 V N 0.687 120.652 119.914 0.085 0.000 2.962 188 V HA 0.732 4.851 4.120 -0.002 0.000 0.313 188 V C -0.522 175.608 176.094 0.061 0.000 1.099 188 V CA -1.024 61.248 62.300 -0.046 0.000 0.971 188 V CB 1.853 33.260 31.823 -0.693 0.000 1.028 188 V HN 0.966 nan 8.190 nan 0.000 0.430 189 R N 0.068 120.534 120.500 -0.057 0.000 2.799 189 R HA 0.799 5.138 4.340 -0.002 0.000 0.270 189 R C -1.275 174.966 176.300 -0.098 0.000 1.010 189 R CA -0.631 55.340 56.100 -0.216 0.000 0.916 189 R CB 1.985 31.866 30.300 -0.697 0.000 1.228 189 R HN 0.554 nan 8.270 nan 0.000 0.469 190 T N 1.365 115.846 114.554 -0.121 0.000 2.867 190 T HA 0.543 4.891 4.350 -0.002 0.000 0.282 190 T C -0.383 174.188 174.700 -0.215 0.000 1.000 190 T CA -0.850 61.145 62.100 -0.174 0.000 1.042 190 T CB 1.118 69.917 68.868 -0.116 0.000 0.973 190 T HN 0.322 nan 8.240 nan 0.000 0.465 191 R N 1.075 121.423 120.500 -0.253 0.000 2.867 191 R HA 0.488 4.827 4.340 -0.002 0.000 0.268 191 R C -1.208 174.988 176.300 -0.173 0.000 1.014 191 R CA -1.083 54.908 56.100 -0.182 0.000 0.946 191 R CB 1.473 31.686 30.300 -0.145 0.000 1.208 191 R HN 0.310 nan 8.270 nan 0.000 0.477 192 L N 1.931 123.083 121.223 -0.119 0.000 2.290 192 L HA 0.286 4.625 4.340 -0.002 0.000 0.284 192 L C 0.629 177.445 176.870 -0.090 0.000 1.078 192 L CA -0.169 54.610 54.840 -0.100 0.000 0.815 192 L CB 0.603 42.618 42.059 -0.075 0.000 1.162 192 L HN 0.751 nan 8.230 nan 0.000 0.435 193 A N 7.725 130.491 122.820 -0.091 0.000 2.565 193 A HA 0.220 4.538 4.320 -0.002 0.000 0.237 193 A C -0.911 176.642 177.584 -0.051 0.000 1.053 193 A CA -0.616 51.382 52.037 -0.064 0.000 0.755 193 A CB -0.436 18.531 19.000 -0.056 0.000 0.980 193 A HN 0.713 nan 8.150 nan 0.000 0.506 194 P HA -0.243 nan 4.420 nan 0.000 0.216 194 P C 1.477 178.757 177.300 -0.034 0.000 1.167 194 P CA 2.323 65.405 63.100 -0.030 0.000 0.914 194 P CB -0.226 31.465 31.700 -0.016 0.000 0.793 195 G N -0.747 108.034 108.800 -0.031 0.000 2.708 195 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.210 195 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.210 195 G C 0.775 175.647 174.900 -0.048 0.000 1.141 195 G CA 0.035 45.115 45.100 -0.034 0.000 0.788 195 G HN 0.424 nan 8.290 nan 0.000 0.531 196 S N -0.353 115.312 115.700 -0.057 0.000 2.562 196 S HA 0.426 4.895 4.470 -0.002 0.000 0.281 196 S C 1.656 176.207 174.600 -0.081 0.000 1.333 196 S CA 0.308 58.462 58.200 -0.077 0.000 1.052 196 S CB 0.790 63.938 63.200 -0.086 0.000 0.884 196 S HN 0.562 nan 8.310 nan 0.000 0.506 197 R N 4.117 124.557 120.500 -0.099 0.000 2.340 197 R HA 0.371 4.710 4.340 -0.002 0.000 0.215 197 R C 0.466 176.697 176.300 -0.115 0.000 1.017 197 R CA 0.460 56.501 56.100 -0.098 0.000 1.111 197 R CB -1.126 29.112 30.300 -0.103 0.000 1.049 197 R HN 0.675 nan 8.270 nan 0.000 0.490 198 L N -0.445 120.706 121.223 -0.120 0.000 2.344 198 L HA 0.767 5.106 4.340 -0.002 0.000 0.272 198 L C 0.615 177.446 176.870 -0.065 0.000 1.035 198 L CA -0.525 54.253 54.840 -0.104 0.000 0.807 198 L CB 1.990 43.974 42.059 -0.125 0.000 1.237 198 L HN 0.422 nan 8.230 nan 0.000 0.442 199 S N -0.053 115.621 115.700 -0.044 0.000 2.546 199 S HA 0.889 5.358 4.470 -0.002 0.000 0.274 199 S C -0.130 174.437 174.600 -0.055 0.000 1.121 199 S CA 0.031 58.196 58.200 -0.058 0.000 0.887 199 S CB 2.257 65.413 63.200 -0.074 0.000 1.094 199 S HN 0.865 nan 8.310 nan 0.000 0.474 200 G N 0.851 109.609 108.800 -0.069 0.000 2.609 200 G HA2 0.614 4.573 3.960 -0.002 0.000 0.082 200 G HA3 0.614 4.573 3.960 -0.002 0.000 0.082 200 G C -1.559 173.305 174.900 -0.061 0.000 1.075 200 G CA 0.298 45.362 45.100 -0.060 0.000 1.172 200 G HN 1.629 nan 8.290 nan 0.000 0.532 201 R N -0.347 120.122 120.500 -0.052 0.000 2.643 201 R HA 0.695 5.034 4.340 -0.002 0.000 0.269 201 R C -3.368 172.872 176.300 -0.099 0.000 1.037 201 R CA -1.474 54.582 56.100 -0.073 0.000 0.894 201 R CB 0.819 31.082 30.300 -0.063 0.000 1.238 201 R HN 0.464 nan 8.270 nan 0.000 0.459 202 P HA 0.042 nan 4.420 nan 0.000 0.270 202 P C -0.439 176.734 177.300 -0.211 0.000 1.227 202 P CA -0.286 62.697 63.100 -0.195 0.000 0.788 202 P CB 0.465 32.004 31.700 -0.268 0.000 0.926 203 S N 0.198 115.765 115.700 -0.221 0.000 2.600 203 S HA 0.203 4.672 4.470 -0.002 0.000 0.265 203 S C 0.168 174.579 174.600 -0.315 0.000 1.325 203 S CA -0.662 57.419 58.200 -0.199 0.000 1.002 203 S CB 0.073 63.191 63.200 -0.137 0.000 0.921 203 S HN 0.434 nan 8.310 nan 0.000 0.554 204 K N 0.340 120.604 120.400 -0.227 0.000 2.286 204 K HA 0.072 4.391 4.320 -0.002 0.000 0.256 204 K C -0.446 176.015 176.600 -0.230 0.000 0.999 204 K CA -0.614 55.534 56.287 -0.231 0.000 0.908 204 K CB 0.306 32.760 32.500 -0.077 0.000 0.981 204 K HN 0.636 nan 8.250 nan 0.000 0.500 205 W N 1.974 123.214 121.300 -0.099 0.000 2.170 205 W HA 0.008 4.667 4.660 -0.002 0.000 0.336 205 W C 0.628 177.091 176.519 -0.094 0.000 1.283 205 W CA -0.260 57.009 57.345 -0.126 0.000 1.224 205 W CB 0.965 30.304 29.460 -0.201 0.000 1.132 205 W HN 0.850 nan 8.180 nan 0.000 0.571 206 S N 3.101 118.902 115.700 0.169 0.000 2.572 206 S HA 0.151 4.620 4.470 -0.002 0.000 0.267 206 S C -2.257 172.403 174.600 0.101 0.000 1.361 206 S CA -1.062 57.192 58.200 0.090 0.000 1.009 206 S CB 0.032 63.253 63.200 0.036 0.000 0.888 206 S HN 0.158 nan 8.310 nan 0.000 0.553 207 P HA 0.162 nan 4.420 nan 0.000 0.268 207 P C -0.248 177.108 177.300 0.093 0.000 1.208 207 P CA -0.169 62.980 63.100 0.081 0.000 0.777 207 P CB 0.226 31.972 31.700 0.076 0.000 0.875 208 E N -0.064 120.202 120.200 0.109 0.000 2.398 208 E HA 0.266 4.615 4.350 -0.002 0.000 0.263 208 E C -0.465 176.234 176.600 0.166 0.000 1.046 208 E CA -0.283 56.212 56.400 0.159 0.000 0.908 208 E CB 0.690 30.506 29.700 0.193 0.000 0.963 208 E HN 0.119 nan 8.360 nan 0.000 0.431 209 V N 2.772 122.819 119.914 0.221 0.000 2.823 209 V HA 0.373 4.491 4.120 -0.002 0.000 0.312 209 V C -0.954 175.347 176.094 0.346 0.000 1.072 209 V CA -0.552 61.891 62.300 0.238 0.000 0.937 209 V CB 1.528 33.476 31.823 0.208 0.000 1.013 209 V HN 0.857 nan 8.190 nan 0.000 0.430 210 C N 5.115 124.597 119.300 0.303 0.000 2.470 210 C HA 0.943 5.402 4.460 -0.002 0.000 0.341 210 C C -0.722 174.543 174.990 0.457 0.000 1.190 210 C CA -0.745 58.452 59.018 0.298 0.000 1.904 210 C CB 0.864 28.669 27.740 0.107 0.000 2.354 210 C HN 1.139 nan 8.230 nan 0.000 0.509 211 W N -0.280 121.021 121.300 0.002 0.000 3.059 211 W HA 0.576 5.235 4.660 -0.002 0.000 0.329 211 W C -1.998 174.494 176.519 -0.046 0.000 1.246 211 W CA -0.517 56.812 57.345 -0.027 0.000 1.190 211 W CB 0.347 29.761 29.460 -0.078 0.000 1.423 211 W HN 0.337 nan 8.180 nan 0.000 0.571 212 D N 2.264 122.684 120.400 0.033 0.000 2.274 212 D HA 0.303 4.942 4.640 -0.002 0.000 0.239 212 D C 0.555 176.832 176.300 -0.039 0.000 1.104 212 D CA -0.002 53.960 54.000 -0.062 0.000 0.840 212 D CB 1.819 42.651 40.800 0.054 0.000 1.100 212 D HN 0.531 nan 8.370 nan 0.000 0.477 213 S N 2.456 118.065 115.700 -0.151 0.000 2.617 213 S HA 0.087 4.555 4.470 -0.002 0.000 0.255 213 S C 0.183 174.943 174.600 0.267 0.000 1.318 213 S CA -0.714 57.458 58.200 -0.047 0.000 0.978 213 S CB 0.270 63.498 63.200 0.046 0.000 0.961 213 S HN 0.277 nan 8.310 nan 0.000 0.582 214 Q N 1.653 121.705 119.800 0.421 0.000 2.315 214 Q HA 0.305 4.644 4.340 -0.002 0.000 0.289 214 Q C -2.193 173.911 176.000 0.174 0.000 1.044 214 Q CA -0.968 55.016 55.803 0.301 0.000 0.920 214 Q CB -0.785 28.075 28.738 0.204 0.000 1.214 214 Q HN 0.491 nan 8.270 nan 0.000 0.392 215 P HA 0.263 nan 4.420 nan 0.000 0.274 215 P C -0.385 176.962 177.300 0.079 0.000 1.237 215 P CA -0.155 63.003 63.100 0.095 0.000 0.793 215 P CB 1.373 33.121 31.700 0.079 0.000 0.977 216 G N 0.275 109.115 108.800 0.067 0.000 3.195 216 G HA2 0.205 4.164 3.960 -0.002 0.000 0.217 216 G HA3 0.205 4.164 3.960 -0.002 0.000 0.217 216 G C -1.029 173.901 174.900 0.050 0.000 1.166 216 G CA -0.194 44.940 45.100 0.056 0.000 0.812 216 G HN 0.415 nan 8.290 nan 0.000 0.617 217 D N 0.477 120.906 120.400 0.047 0.000 2.741 217 D HA 0.196 4.834 4.640 -0.002 0.000 0.233 217 D C 1.448 177.779 176.300 0.051 0.000 1.160 217 D CA -0.126 53.901 54.000 0.046 0.000 1.003 217 D CB 0.040 40.865 40.800 0.043 0.000 1.064 217 D HN 0.463 nan 8.370 nan 0.000 0.503 218 E N 0.783 121.014 120.200 0.052 0.000 2.301 218 E HA -0.352 3.997 4.350 -0.002 0.000 0.224 218 E C 1.677 178.315 176.600 0.064 0.000 1.092 218 E CA 1.887 58.321 56.400 0.057 0.000 0.913 218 E CB 0.015 29.738 29.700 0.038 0.000 0.776 218 E HN 0.511 nan 8.360 nan 0.000 0.465 219 A N 1.016 123.873 122.820 0.062 0.000 1.969 219 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 219 A C 1.083 178.719 177.584 0.086 0.000 1.169 219 A CA 0.643 52.727 52.037 0.080 0.000 0.635 219 A CB -0.024 19.028 19.000 0.087 0.000 0.810 219 A HN 0.095 nan 8.150 nan 0.000 0.445 220 Q N 0.799 120.638 119.800 0.064 0.000 2.349 220 Q HA 0.184 4.523 4.340 -0.002 0.000 0.287 220 Q C -2.285 173.694 176.000 -0.035 0.000 1.044 220 Q CA -1.688 54.133 55.803 0.031 0.000 0.918 220 Q CB -0.406 28.347 28.738 0.025 0.000 1.242 220 Q HN 0.332 nan 8.270 nan 0.000 0.405 221 P HA -0.086 nan 4.420 nan 0.000 0.266 221 P C -0.649 176.622 177.300 -0.049 0.000 1.193 221 P CA 0.352 63.358 63.100 -0.157 0.000 0.770 221 P CB 0.411 31.930 31.700 -0.301 0.000 0.836 222 Q N 0.298 120.089 119.800 -0.016 0.000 2.484 222 Q HA 0.469 4.808 4.340 -0.002 0.000 0.285 222 Q C -0.439 175.555 176.000 -0.011 0.000 1.097 222 Q CA -1.061 54.726 55.803 -0.027 0.000 0.802 222 Q CB 0.952 29.652 28.738 -0.063 0.000 1.444 222 Q HN 0.196 nan 8.270 nan 0.000 0.429 223 N N -0.369 118.322 118.700 -0.015 0.000 2.780 223 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 223 N C -1.338 174.195 175.510 0.038 0.000 1.102 223 N CA 0.312 53.355 53.050 -0.012 0.000 0.697 223 N CB -0.829 37.615 38.487 -0.072 0.000 1.028 223 N HN 0.763 nan 8.380 nan 0.000 0.554 224 L N 0.600 121.856 121.223 0.055 0.000 2.584 224 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 224 L C 0.205 177.082 176.870 0.012 0.000 1.195 224 L CA 1.035 55.916 54.840 0.068 0.000 0.920 224 L CB 0.125 42.182 42.059 -0.004 0.000 1.173 224 L HN 0.256 nan 8.230 nan 0.000 0.489 225 E N 3.715 123.927 120.200 0.021 0.000 2.256 225 E HA 0.361 4.709 4.350 -0.002 0.000 0.268 225 E C -1.446 175.074 176.600 -0.133 0.000 0.877 225 E CA -0.707 55.635 56.400 -0.098 0.000 0.757 225 E CB 2.107 31.806 29.700 -0.001 0.000 1.183 225 E HN 0.491 nan 8.360 nan 0.000 0.418 226 c N 3.063 121.455 118.600 -0.346 0.000 2.396 226 c HA 0.595 5.164 4.570 -0.002 0.000 0.321 226 c C -0.996 172.787 174.090 -0.512 0.000 1.233 226 c CA -0.787 55.388 56.329 -0.257 0.000 1.440 226 c CB -0.324 42.092 42.510 -0.156 0.000 2.110 226 c HN 0.609 nan 8.230 nan 0.000 0.473 227 F N 2.488 122.477 119.950 0.064 0.000 2.540 227 F HA 0.584 5.110 4.527 -0.002 0.000 0.317 227 F C -0.252 175.628 175.800 0.134 0.000 1.104 227 F CA -0.786 57.263 58.000 0.082 0.000 0.913 227 F CB 1.202 40.235 39.000 0.055 0.000 1.170 227 F HN 0.492 nan 8.300 nan 0.000 0.450 228 F N 3.461 123.500 119.950 0.147 0.000 2.420 228 F HA 0.295 4.821 4.527 -0.002 0.000 0.342 228 F C 1.015 176.846 175.800 0.052 0.000 1.113 228 F CA -1.843 56.178 58.000 0.035 0.000 1.059 228 F CB 0.976 39.964 39.000 -0.020 0.000 1.128 228 F HN 0.570 nan 8.300 nan 0.000 0.475 229 D N 2.085 122.287 120.400 -0.331 0.000 2.363 229 D HA 0.135 4.773 4.640 -0.002 0.000 0.226 229 D C 1.647 177.587 176.300 -0.599 0.000 1.020 229 D CA 0.839 54.624 54.000 -0.358 0.000 0.892 229 D CB -0.241 40.441 40.800 -0.196 0.000 0.900 229 D HN 0.909 nan 8.370 nan 0.000 0.531 230 G N -0.762 107.238 108.800 -1.333 0.000 2.217 230 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.246 230 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.246 230 G C 0.889 175.373 174.900 -0.694 0.000 0.990 230 G CA 0.466 44.978 45.100 -0.980 0.000 0.627 230 G HN 0.828 nan 8.290 nan 0.000 0.522 231 A N -0.525 121.931 122.820 -0.607 0.000 2.084 231 A HA 0.884 5.203 4.320 -0.002 0.000 0.211 231 A C 2.005 179.640 177.584 0.084 0.000 2.280 231 A CA 1.745 53.687 52.037 -0.159 0.000 1.128 231 A CB -0.480 18.458 19.000 -0.104 0.000 1.248 231 A HN 1.674 nan 8.150 nan 0.000 0.624 232 A N -1.176 121.697 122.820 0.088 0.000 2.551 232 A HA 0.593 4.912 4.320 -0.002 0.000 0.252 232 A C -0.211 177.476 177.584 0.172 0.000 1.199 232 A CA 0.314 52.445 52.037 0.157 0.000 0.972 232 A CB 0.516 19.557 19.000 0.068 0.000 1.153 232 A HN 0.579 nan 8.150 nan 0.000 0.559 233 V N 0.418 120.466 119.914 0.223 0.000 2.760 233 V HA 0.409 4.528 4.120 -0.002 0.000 0.309 233 V C -0.853 175.378 176.094 0.229 0.000 1.077 233 V CA -0.442 61.939 62.300 0.135 0.000 0.910 233 V CB 2.151 34.008 31.823 0.056 0.000 1.008 233 V HN 0.306 nan 8.190 nan 0.000 0.424 234 L N 3.286 124.547 121.223 0.065 0.000 2.356 234 L HA 0.473 4.811 4.340 -0.002 0.000 0.264 234 L C 0.046 176.936 176.870 0.035 0.000 1.029 234 L CA -0.017 54.850 54.840 0.045 0.000 0.897 234 L CB 1.403 43.333 42.059 -0.215 0.000 1.256 234 L HN 0.744 nan 8.230 nan 0.000 0.444 235 S N 2.427 118.193 115.700 0.109 0.000 2.510 235 S HA 0.236 4.705 4.470 -0.002 0.000 0.279 235 S C -0.159 174.528 174.600 0.146 0.000 1.284 235 S CA -0.362 57.915 58.200 0.128 0.000 1.059 235 S CB 0.336 63.627 63.200 0.152 0.000 0.901 235 S HN 0.581 nan 8.310 nan 0.000 0.491 236 c N 3.483 122.180 118.600 0.162 0.000 2.456 236 c HA 0.859 5.428 4.570 -0.002 0.000 0.325 236 c C 0.528 174.785 174.090 0.279 0.000 1.217 236 c CA -0.880 55.567 56.329 0.198 0.000 1.687 236 c CB 0.897 43.517 42.510 0.182 0.000 2.270 236 c HN 0.936 nan 8.230 nan 0.000 0.499 237 S N 1.191 117.027 115.700 0.225 0.000 2.569 237 S HA 0.925 5.393 4.470 -0.002 0.000 0.280 237 S C -1.266 173.488 174.600 0.256 0.000 1.111 237 S CA -0.661 57.562 58.200 0.037 0.000 0.887 237 S CB 1.434 64.473 63.200 -0.269 0.000 1.095 237 S HN 1.137 nan 8.310 nan 0.000 0.476 238 W N 0.044 121.242 121.300 -0.170 0.000 3.005 238 W HA 0.816 5.477 4.660 0.000 0.000 0.343 238 W C -1.743 174.657 176.519 -0.199 0.000 1.243 238 W CA -0.846 56.411 57.345 -0.148 0.000 1.186 238 W CB 0.580 29.985 29.460 -0.092 0.000 1.453 238 W HN 0.661 nan 8.180 nan 0.000 0.575 239 E N 1.324 121.460 120.200 -0.107 0.000 2.222 239 E HA 0.553 4.902 4.350 -0.002 0.000 0.267 239 E C -1.365 175.204 176.600 -0.053 0.000 0.884 239 E CA -1.280 54.972 56.400 -0.248 0.000 0.764 239 E CB 2.920 32.406 29.700 -0.356 0.000 1.169 239 E HN 0.506 nan 8.360 nan 0.000 0.413 240 V N 1.973 121.859 119.914 -0.048 0.000 2.876 240 V HA 0.535 4.654 4.120 -0.002 0.000 0.312 240 V C -0.856 175.315 176.094 0.129 0.000 1.085 240 V CA -0.821 61.519 62.300 0.066 0.000 0.945 240 V CB 1.872 33.680 31.823 -0.025 0.000 1.017 240 V HN 0.629 nan 8.190 nan 0.000 0.428 241 R N 3.185 123.740 120.500 0.090 0.000 2.543 241 R HA 0.296 4.635 4.340 -0.002 0.000 0.277 241 R C 1.059 177.340 176.300 -0.031 0.000 1.074 241 R CA -0.150 55.884 56.100 -0.110 0.000 1.076 241 R CB 0.857 31.060 30.300 -0.162 0.000 0.993 241 R HN 0.790 nan 8.270 nan 0.000 0.459 242 K N 2.051 122.402 120.400 -0.081 0.000 2.097 242 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 242 K C 1.496 178.105 176.600 0.016 0.000 1.049 242 K CA 1.682 57.958 56.287 -0.019 0.000 0.933 242 K CB 0.077 32.551 32.500 -0.043 0.000 0.717 242 K HN 0.490 nan 8.250 nan 0.000 0.442 243 E N 0.696 120.892 120.200 -0.005 0.000 2.021 243 E HA -0.189 4.159 4.350 -0.002 0.000 0.200 243 E C 2.069 178.704 176.600 0.059 0.000 1.015 243 E CA 1.496 57.906 56.400 0.017 0.000 0.824 243 E CB -0.545 29.155 29.700 0.000 0.000 0.762 243 E HN -0.005 nan 8.360 nan 0.000 0.454 244 V N 1.189 121.155 119.914 0.088 0.000 2.287 244 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 244 V C 2.254 178.479 176.094 0.218 0.000 1.053 244 V CA 1.908 64.306 62.300 0.164 0.000 1.027 244 V CB -1.005 30.953 31.823 0.225 0.000 0.646 244 V HN 0.395 nan 8.190 nan 0.000 0.447 245 A N 0.757 123.711 122.820 0.224 0.000 2.024 245 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 245 A C 2.373 180.057 177.584 0.167 0.000 1.164 245 A CA 2.060 54.259 52.037 0.269 0.000 0.643 245 A CB -0.628 18.523 19.000 0.251 0.000 0.806 245 A HN 0.726 nan 8.150 nan 0.000 0.451 246 S N -1.849 113.917 115.700 0.110 0.000 2.603 246 S HA 0.141 4.610 4.470 -0.002 0.000 0.220 246 S C 1.329 175.961 174.600 0.053 0.000 0.967 246 S CA 0.918 59.160 58.200 0.070 0.000 0.920 246 S CB 0.100 63.328 63.200 0.048 0.000 0.773 246 S HN 0.338 nan 8.310 nan 0.000 0.529 247 S N 0.049 115.786 115.700 0.063 0.000 2.575 247 S HA 0.378 4.846 4.470 -0.002 0.000 0.230 247 S C 0.021 174.619 174.600 -0.004 0.000 1.062 247 S CA -0.219 58.000 58.200 0.031 0.000 0.913 247 S CB 0.797 64.018 63.200 0.034 0.000 0.837 247 S HN 0.375 nan 8.310 nan 0.000 0.487 248 V N 2.500 122.410 119.914 -0.007 0.000 2.531 248 V HA 0.484 4.602 4.120 -0.002 0.000 0.301 248 V C -0.645 175.338 176.094 -0.185 0.000 1.034 248 V CA -0.920 61.267 62.300 -0.189 0.000 0.865 248 V CB 1.784 33.343 31.823 -0.440 0.000 0.995 248 V HN 0.182 nan 8.190 nan 0.000 0.424 249 S N 4.765 120.356 115.700 -0.180 0.000 2.465 249 S HA 0.671 5.140 4.470 -0.002 0.000 0.279 249 S C -0.570 173.938 174.600 -0.154 0.000 1.201 249 S CA -0.318 57.845 58.200 -0.062 0.000 1.053 249 S CB 0.086 63.277 63.200 -0.014 0.000 0.953 249 S HN 0.430 nan 8.310 nan 0.000 0.488 250 F N 1.519 121.541 119.950 0.120 0.000 2.377 250 F HA 0.687 5.213 4.527 -0.002 0.000 0.328 250 F C 1.148 177.014 175.800 0.109 0.000 1.094 250 F CA -0.298 57.788 58.000 0.143 0.000 1.093 250 F CB 1.158 40.288 39.000 0.217 0.000 1.214 250 F HN 0.674 nan 8.300 nan 0.000 0.518 251 G N 0.932 109.905 108.800 0.288 0.000 2.630 251 G HA2 0.634 4.592 3.960 -0.002 0.000 0.296 251 G HA3 0.634 4.592 3.960 -0.002 0.000 0.296 251 G C -2.303 172.513 174.900 -0.141 0.000 1.285 251 G CA -0.755 44.359 45.100 0.024 0.000 0.958 251 G HN 0.529 nan 8.290 nan 0.000 0.479 252 L N -0.025 120.955 121.223 -0.404 0.000 2.322 252 L HA 0.827 5.166 4.340 -0.002 0.000 0.281 252 L C -1.536 175.077 176.870 -0.429 0.000 1.014 252 L CA -0.700 53.909 54.840 -0.384 0.000 0.815 252 L CB 1.066 42.943 42.059 -0.303 0.000 1.247 252 L HN 0.357 nan 8.230 nan 0.000 0.421 253 F N 4.613 124.549 119.950 -0.024 0.000 2.565 253 F HA 0.620 5.146 4.527 -0.002 0.000 0.313 253 F C -0.777 175.074 175.800 0.086 0.000 1.091 253 F CA -0.619 57.379 58.000 -0.003 0.000 0.915 253 F CB 1.726 40.678 39.000 -0.080 0.000 1.208 253 F HN 0.433 nan 8.300 nan 0.000 0.453 254 Y N -0.784 119.613 120.300 0.163 0.000 2.553 254 Y HA 0.922 5.470 4.550 -0.002 0.000 0.347 254 Y C -0.983 174.947 175.900 0.050 0.000 1.019 254 Y CA -1.648 56.519 58.100 0.111 0.000 1.032 254 Y CB 0.835 39.390 38.460 0.159 0.000 1.284 254 Y HN 0.689 nan 8.280 nan 0.000 0.466 255 K N 1.483 121.941 120.400 0.097 0.000 2.482 255 K HA 0.696 5.015 4.320 -0.002 0.000 0.251 255 K C -3.550 172.926 176.600 -0.208 0.000 0.936 255 K CA -2.085 54.161 56.287 -0.068 0.000 0.791 255 K CB 1.472 33.925 32.500 -0.079 0.000 1.213 255 K HN 0.571 nan 8.250 nan 0.000 0.428 256 P HA 0.423 nan 4.420 nan 0.000 0.258 256 P C 0.277 177.437 177.300 -0.235 0.000 1.647 256 P CA 0.866 63.496 63.100 -0.784 0.000 1.099 256 P CB 0.253 31.264 31.700 -1.148 0.000 1.604 264 V N -0.305 119.603 119.914 -0.010 0.000 3.233 264 V HA 0.400 4.519 4.120 -0.002 0.000 0.290 264 V C 1.059 177.146 176.094 -0.010 0.000 1.275 264 V CA 1.324 63.617 62.300 -0.011 0.000 1.375 264 V CB -0.796 31.020 31.823 -0.011 0.000 0.980 264 V HN 2.262 nan 8.190 nan 0.000 0.521 265 L N 3.148 124.362 121.223 -0.016 0.000 2.416 265 L HA 0.976 5.314 4.340 -0.002 0.000 0.262 265 L C 0.643 177.499 176.870 -0.023 0.000 1.093 265 L CA -0.120 54.708 54.840 -0.019 0.000 0.801 265 L CB 0.272 42.314 42.059 -0.028 0.000 1.191 265 L HN 2.306 nan 8.230 nan 0.000 0.459 266 L N 0.595 121.800 121.223 -0.031 0.000 2.488 266 L HA 0.838 5.177 4.340 -0.002 0.000 0.249 266 L C 0.892 177.726 176.870 -0.059 0.000 1.151 266 L CA -0.877 53.939 54.840 -0.041 0.000 0.806 266 L CB 0.081 42.109 42.059 -0.051 0.000 1.261 266 L HN 1.150 nan 8.230 nan 0.000 0.484 267 R N 0.620 121.081 120.500 -0.064 0.000 2.539 267 R HA 0.341 4.680 4.340 -0.002 0.000 0.275 267 R C 0.024 176.258 176.300 -0.110 0.000 1.077 267 R CA -0.028 56.027 56.100 -0.076 0.000 1.097 267 R CB 0.493 30.754 30.300 -0.064 0.000 1.018 267 R HN 0.944 nan 8.270 nan 0.000 0.483 268 E N 2.675 122.810 120.200 -0.110 0.000 2.229 268 E HA 0.051 4.400 4.350 -0.002 0.000 0.283 268 E C -1.172 175.347 176.600 -0.135 0.000 1.030 268 E CA -0.516 55.804 56.400 -0.133 0.000 0.836 268 E CB 1.129 30.765 29.700 -0.107 0.000 1.068 268 E HN 0.464 nan 8.360 nan 0.000 0.401 269 E N 3.119 123.126 120.200 -0.323 0.000 2.235 269 E HA 0.256 4.605 4.350 -0.002 0.000 0.265 269 E C -1.413 174.968 176.600 -0.364 0.000 0.940 269 E CA -0.734 55.412 56.400 -0.423 0.000 0.819 269 E CB 1.467 30.724 29.700 -0.739 0.000 1.206 269 E HN 0.571 nan 8.360 nan 0.000 0.409 270 E N 1.717 121.794 120.200 -0.205 0.000 2.204 270 E HA 0.354 4.703 4.350 -0.002 0.000 0.276 270 E C -1.221 175.329 176.600 -0.083 0.000 0.974 270 E CA -0.770 55.437 56.400 -0.322 0.000 0.815 270 E CB 1.211 30.674 29.700 -0.395 0.000 1.119 270 E HN 0.557 nan 8.360 nan 0.000 0.393 271 c N 3.740 122.305 118.600 -0.059 0.000 2.341 271 c HA 0.774 5.343 4.570 -0.002 0.000 0.338 271 c C -0.339 173.761 174.090 0.016 0.000 1.257 271 c CA -0.008 56.385 56.329 0.106 0.000 1.883 271 c CB -0.531 42.065 42.510 0.143 0.000 2.334 271 c HN 0.695 nan 8.230 nan 0.000 0.524 272 S N 5.961 121.687 115.700 0.044 0.000 2.615 272 S HA 0.803 5.272 4.470 -0.002 0.000 0.269 272 S C -3.124 171.498 174.600 0.038 0.000 1.161 272 S CA -0.759 57.461 58.200 0.033 0.000 0.817 272 S CB 1.034 64.238 63.200 0.006 0.000 1.131 272 S HN 0.818 nan 8.310 nan 0.000 0.467 273 P HA 0.457 nan 4.420 nan 0.000 0.276 273 P C -1.011 176.322 177.300 0.055 0.000 1.244 273 P CA -0.540 62.578 63.100 0.031 0.000 0.801 273 P CB 0.534 32.246 31.700 0.019 0.000 1.006 274 V N 2.813 122.759 119.914 0.053 0.000 2.304 274 V HA 0.081 4.200 4.120 -0.002 0.000 0.269 274 V C 0.346 176.463 176.094 0.039 0.000 1.036 274 V CA -0.631 61.713 62.300 0.074 0.000 0.840 274 V CB 0.406 32.277 31.823 0.081 0.000 1.036 274 V HN 0.364 nan 8.190 nan 0.000 0.466 275 L N 5.322 126.584 121.223 0.064 0.000 2.397 275 L HA 0.626 4.965 4.340 -0.002 0.000 0.271 275 L C 0.646 177.596 176.870 0.133 0.000 1.148 275 L CA 0.522 55.403 54.840 0.067 0.000 0.825 275 L CB 0.574 42.650 42.059 0.029 0.000 1.117 275 L HN 0.780 nan 8.230 nan 0.000 0.456 276 R N 2.459 123.032 120.500 0.121 0.000 2.670 276 R HA 0.831 5.169 4.340 -0.002 0.000 0.289 276 R C -0.604 175.732 176.300 0.060 0.000 0.965 276 R CA -0.816 55.380 56.100 0.160 0.000 0.899 276 R CB 1.563 31.985 30.300 0.203 0.000 1.173 276 R HN 0.756 nan 8.270 nan 0.000 0.456 277 E N 1.286 121.492 120.200 0.011 0.000 2.343 277 E HA 0.465 4.814 4.350 -0.002 0.000 0.278 277 E C -0.695 175.871 176.600 -0.057 0.000 0.910 277 E CA -0.744 55.648 56.400 -0.012 0.000 0.757 277 E CB 2.132 31.843 29.700 0.019 0.000 1.218 277 E HN 0.808 nan 8.360 nan 0.000 0.435 278 G N 3.904 112.676 108.800 -0.047 0.000 2.639 278 G HA2 0.357 4.316 3.960 -0.002 0.000 0.312 278 G HA3 0.357 4.316 3.960 -0.002 0.000 0.312 278 G C -0.646 174.218 174.900 -0.060 0.000 0.911 278 G CA -0.377 44.689 45.100 -0.056 0.000 1.410 278 G HN 0.279 nan 8.290 nan 0.000 0.469 279 L N 3.691 124.869 121.223 -0.074 0.000 2.276 279 L HA 0.709 5.047 4.340 -0.002 0.000 0.286 279 L C 0.886 177.726 176.870 -0.050 0.000 1.061 279 L CA 0.839 55.635 54.840 -0.073 0.000 0.807 279 L CB 0.514 42.513 42.059 -0.100 0.000 1.177 279 L HN 1.022 nan 8.230 nan 0.000 0.429 280 G N 3.029 111.793 108.800 -0.060 0.000 2.907 280 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.242 280 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.242 280 G C 0.697 175.566 174.900 -0.051 0.000 1.448 280 G CA 0.229 45.296 45.100 -0.055 0.000 0.911 280 G HN 1.354 nan 8.290 nan 0.000 0.553 281 S N -1.269 114.396 115.700 -0.059 0.000 2.406 281 S HA 0.249 4.718 4.470 -0.002 0.000 0.228 281 S C 2.209 176.749 174.600 -0.100 0.000 1.020 281 S CA 2.170 60.328 58.200 -0.069 0.000 0.965 281 S CB -0.103 63.058 63.200 -0.065 0.000 0.798 281 S HN 0.658 nan 8.310 nan 0.000 0.488 282 L N 0.455 121.590 121.223 -0.146 0.000 2.354 282 L HA 0.245 4.584 4.340 -0.002 0.000 0.212 282 L C 0.638 177.235 176.870 -0.454 0.000 1.091 282 L CA 0.756 55.403 54.840 -0.322 0.000 0.828 282 L CB -0.996 40.790 42.059 -0.456 0.000 0.973 282 L HN 0.428 nan 8.230 nan 0.000 0.461 283 H N -0.397 118.615 119.070 -0.097 0.000 2.710 283 H HA 0.545 5.099 4.556 -0.003 0.000 0.361 283 H C -0.182 175.053 175.328 -0.155 0.000 1.175 283 H CA -0.320 55.653 56.048 -0.126 0.000 1.206 283 H CB 1.881 31.553 29.762 -0.150 0.000 1.750 283 H HN -0.053 nan 8.280 nan 0.000 0.553 284 T N -0.946 113.555 114.554 -0.089 0.000 2.885 284 T HA 0.515 4.864 4.350 -0.002 0.000 0.285 284 T C 0.067 174.480 174.700 -0.478 0.000 1.019 284 T CA -1.113 60.846 62.100 -0.234 0.000 1.010 284 T CB 2.426 71.161 68.868 -0.222 0.000 1.022 284 T HN 0.504 nan 8.240 nan 0.000 0.466 285 R N 1.152 121.377 120.500 -0.458 0.000 2.407 285 R HA 0.480 4.819 4.340 -0.002 0.000 0.303 285 R C -0.801 175.076 176.300 -0.705 0.000 0.981 285 R CA -0.591 55.162 56.100 -0.578 0.000 0.905 285 R CB 0.568 30.668 30.300 -0.334 0.000 1.099 285 R HN 0.731 nan 8.270 nan 0.000 0.459 286 H N 2.051 120.589 119.070 -0.888 0.000 2.569 286 H HA 0.398 4.953 4.556 -0.002 0.000 0.357 286 H C -0.748 173.872 175.328 -1.180 0.000 1.153 286 H CA -0.643 54.785 56.048 -1.033 0.000 1.193 286 H CB 1.721 30.477 29.762 -1.677 0.000 1.602 286 H HN 0.653 nan 8.280 nan 0.000 0.523 287 H N -0.422 118.435 119.070 -0.355 0.000 2.717 287 H HA 0.476 5.030 4.556 -0.003 0.000 0.366 287 H C -0.827 174.530 175.328 0.049 0.000 1.132 287 H CA -0.368 55.608 56.048 -0.120 0.000 1.180 287 H CB 1.957 31.685 29.762 -0.057 0.000 1.678 287 H HN 0.534 nan 8.280 nan 0.000 0.537 288 c N 2.234 121.013 118.600 0.297 0.000 2.888 288 c HA 0.402 4.971 4.570 -0.002 0.000 0.308 288 c C -1.317 172.868 174.090 0.159 0.000 1.213 288 c CA -0.554 55.921 56.329 0.244 0.000 1.461 288 c CB 1.640 44.340 42.510 0.318 0.000 1.934 288 c HN 0.750 nan 8.230 nan 0.000 0.474 289 Q N 3.930 123.785 119.800 0.093 0.000 2.372 289 Q HA 0.470 4.809 4.340 -0.002 0.000 0.259 289 Q C -0.911 175.078 176.000 -0.018 0.000 0.993 289 Q CA -0.025 55.804 55.803 0.042 0.000 0.854 289 Q CB 1.707 30.466 28.738 0.035 0.000 1.231 289 Q HN 0.654 nan 8.270 nan 0.000 0.462 290 I N 5.369 125.878 120.570 -0.100 0.000 2.342 290 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 290 I C -1.997 173.985 176.117 -0.225 0.000 1.010 290 I CA -2.075 59.055 61.300 -0.283 0.000 1.308 290 I CB 1.327 38.994 38.000 -0.555 0.000 1.400 290 I HN 0.211 nan 8.210 nan 0.000 0.488 291 P HA 0.052 nan 4.420 nan 0.000 0.281 291 P C -0.580 176.652 177.300 -0.113 0.000 1.286 291 P CA -0.091 62.961 63.100 -0.081 0.000 0.772 291 P CB 1.151 32.847 31.700 -0.006 0.000 0.862 292 V N 5.226 125.077 119.914 -0.106 0.000 2.328 292 V HA 0.397 4.515 4.120 -0.002 0.000 0.278 292 V C -1.977 174.140 176.094 0.039 0.000 1.021 292 V CA -2.178 60.060 62.300 -0.104 0.000 0.838 292 V CB 1.464 33.006 31.823 -0.467 0.000 0.999 292 V HN 0.270 nan 8.190 nan 0.000 0.447 293 P HA 0.242 nan 4.420 nan 0.000 0.216 293 P C 0.450 177.823 177.300 0.122 0.000 1.154 293 P CA 1.594 64.749 63.100 0.092 0.000 0.857 293 P CB 0.177 31.924 31.700 0.078 0.000 0.787 294 D N 0.012 120.509 120.400 0.161 0.000 2.517 294 D HA 0.210 4.849 4.640 -0.002 0.000 0.301 294 D C -1.894 174.524 176.300 0.198 0.000 1.202 294 D CA -1.496 52.613 54.000 0.183 0.000 0.910 294 D CB -0.048 40.873 40.800 0.202 0.000 1.021 294 D HN 0.093 nan 8.370 nan 0.000 0.499 295 P HA -0.132 nan 4.420 nan 0.000 0.221 295 P C 1.618 178.984 177.300 0.110 0.000 1.145 295 P CA 1.420 64.582 63.100 0.103 0.000 0.795 295 P CB 0.225 32.021 31.700 0.161 0.000 0.775 296 A N -0.808 122.074 122.820 0.104 0.000 2.235 296 A HA 0.039 4.357 4.320 -0.002 0.000 0.208 296 A C 1.680 179.278 177.584 0.023 0.000 1.172 296 A CA 1.421 53.498 52.037 0.066 0.000 0.786 296 A CB -0.894 18.143 19.000 0.061 0.000 0.804 296 A HN 0.285 nan 8.150 nan 0.000 0.479 297 T N -2.308 112.249 114.554 0.005 0.000 3.075 297 T HA 0.165 4.514 4.350 -0.002 0.000 0.251 297 T C 0.457 174.987 174.700 -0.283 0.000 0.979 297 T CA 0.072 62.088 62.100 -0.141 0.000 1.033 297 T CB -0.100 68.657 68.868 -0.185 0.000 1.104 297 T HN 0.511 nan 8.240 nan 0.000 0.473 298 H N 1.338 120.436 119.070 0.047 0.000 2.680 298 H HA 0.515 5.069 4.556 -0.002 0.000 0.260 298 H C 0.837 176.241 175.328 0.127 0.000 1.328 298 H CA -0.270 55.809 56.048 0.052 0.000 1.269 298 H CB 0.796 30.590 29.762 0.053 0.000 1.446 298 H HN 0.420 nan 8.280 nan 0.000 0.527 299 G N 1.462 110.341 108.800 0.132 0.000 3.126 299 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.224 299 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.224 299 G C 0.485 175.458 174.900 0.120 0.000 1.142 299 G CA 0.052 45.211 45.100 0.100 0.000 0.759 299 G HN 0.385 nan 8.290 nan 0.000 0.550 300 Q N -0.074 119.823 119.800 0.161 0.000 2.321 300 Q HA 0.447 4.785 4.340 -0.002 0.000 0.270 300 Q C -1.881 174.225 176.000 0.176 0.000 1.032 300 Q CA -0.651 55.240 55.803 0.147 0.000 0.784 300 Q CB 2.360 31.134 28.738 0.059 0.000 1.264 300 Q HN 0.235 nan 8.270 nan 0.000 0.448 301 Y N 1.910 122.196 120.300 -0.023 0.000 2.350 301 Y HA 0.379 4.928 4.550 -0.002 0.000 0.338 301 Y C -0.184 175.718 175.900 0.004 0.000 0.961 301 Y CA -1.072 57.026 58.100 -0.004 0.000 1.100 301 Y CB 1.383 39.814 38.460 -0.050 0.000 1.179 301 Y HN 0.571 nan 8.280 nan 0.000 0.454 302 I N 4.339 124.967 120.570 0.096 0.000 2.365 302 I HA 0.669 4.838 4.170 -0.002 0.000 0.291 302 I C -1.355 174.830 176.117 0.113 0.000 1.004 302 I CA -0.353 60.991 61.300 0.072 0.000 1.311 302 I CB 0.621 38.635 38.000 0.023 0.000 1.401 302 I HN 0.281 nan 8.210 nan 0.000 0.491 303 V N 7.194 127.159 119.914 0.086 0.000 2.638 303 V HA 0.869 4.988 4.120 -0.002 0.000 0.306 303 V C 0.223 176.334 176.094 0.029 0.000 1.052 303 V CA 0.064 62.420 62.300 0.093 0.000 0.885 303 V CB 0.981 32.837 31.823 0.055 0.000 0.999 303 V HN 1.076 nan 8.190 nan 0.000 0.424 304 S N 2.973 118.697 115.700 0.041 0.000 2.548 304 S HA 0.893 5.361 4.470 -0.002 0.000 0.286 304 S C -0.977 173.607 174.600 -0.027 0.000 1.098 304 S CA -0.670 57.532 58.200 0.005 0.000 0.930 304 S CB 2.004 65.220 63.200 0.026 0.000 1.070 304 S HN 0.451 nan 8.310 nan 0.000 0.480 305 V N 4.143 123.989 119.914 -0.113 0.000 2.409 305 V HA 0.666 4.785 4.120 -0.002 0.000 0.291 305 V C -0.318 175.822 176.094 0.076 0.000 1.020 305 V CA -0.351 61.831 62.300 -0.196 0.000 0.848 305 V CB 0.886 32.330 31.823 -0.633 0.000 0.990 305 V HN 0.997 nan 8.190 nan 0.000 0.430 306 Q N 5.393 125.361 119.800 0.280 0.000 2.565 306 Q HA 0.615 4.953 4.340 -0.002 0.000 0.294 306 Q C -3.052 173.121 176.000 0.288 0.000 1.005 306 Q CA -2.325 53.652 55.803 0.289 0.000 0.771 306 Q CB 2.497 31.261 28.738 0.043 0.000 1.486 306 Q HN 0.367 nan 8.270 nan 0.000 0.422 307 P HA 0.011 nan 4.420 nan 0.000 0.265 307 P C -0.821 176.485 177.300 0.009 0.000 1.193 307 P CA 0.305 63.292 63.100 -0.188 0.000 0.765 307 P CB 0.707 32.261 31.700 -0.243 0.000 0.823 308 R N 1.594 122.124 120.500 0.051 0.000 2.596 308 R HA 0.295 4.634 4.340 -0.002 0.000 0.267 308 R C 1.086 177.425 176.300 0.064 0.000 1.026 308 R CA -0.920 55.278 56.100 0.162 0.000 1.087 308 R CB 0.731 31.116 30.300 0.141 0.000 1.132 308 R HN 0.385 nan 8.270 nan 0.000 0.531 309 R N 1.692 122.246 120.500 0.090 0.000 3.572 309 R HA 0.034 4.372 4.340 -0.002 0.000 0.186 309 R C -1.229 175.103 176.300 0.053 0.000 1.727 309 R CA 0.187 56.318 56.100 0.052 0.000 1.267 309 R CB -0.496 29.837 30.300 0.056 0.000 1.318 309 R HN 0.541 nan 8.270 nan 0.000 0.718 310 A N 4.902 127.741 122.820 0.032 0.000 2.322 310 A HA 0.244 4.563 4.320 -0.002 0.000 0.327 310 A C -0.367 177.237 177.584 0.033 0.000 1.394 310 A CA -0.718 51.337 52.037 0.029 0.000 0.921 310 A CB 0.333 19.340 19.000 0.012 0.000 1.153 310 A HN 0.716 nan 8.150 nan 0.000 0.523 311 E N 1.880 122.120 120.200 0.067 0.000 2.244 311 E HA 0.489 4.838 4.350 -0.002 0.000 0.266 311 E C -0.840 175.841 176.600 0.134 0.000 0.914 311 E CA -1.058 55.392 56.400 0.083 0.000 0.794 311 E CB 1.957 31.702 29.700 0.075 0.000 1.210 311 E HN 0.446 nan 8.360 nan 0.000 0.414 312 K N 1.755 122.214 120.400 0.099 0.000 2.234 312 K HA 0.180 4.498 4.320 -0.002 0.000 0.277 312 K C -1.105 175.590 176.600 0.160 0.000 1.038 312 K CA -0.627 55.731 56.287 0.118 0.000 0.888 312 K CB 0.503 33.034 32.500 0.051 0.000 1.091 312 K HN 0.478 nan 8.250 nan 0.000 0.467 313 H N 4.205 123.263 119.070 -0.020 0.000 2.864 313 H HA 0.229 4.783 4.556 -0.002 0.000 0.281 313 H C -0.490 174.822 175.328 -0.027 0.000 1.093 313 H CA -0.170 55.864 56.048 -0.023 0.000 1.453 313 H CB 0.128 29.876 29.762 -0.023 0.000 1.462 313 H HN 0.403 nan 8.280 nan 0.000 0.480 314 I N 3.325 123.916 120.570 0.036 0.000 2.354 314 I HA 0.168 4.337 4.170 -0.002 0.000 0.286 314 I C 0.159 176.268 176.117 -0.014 0.000 1.007 314 I CA -0.814 60.491 61.300 0.009 0.000 1.167 314 I CB 1.145 39.141 38.000 -0.007 0.000 1.320 314 I HN 0.347 nan 8.210 nan 0.000 0.458 315 K N 4.809 125.199 120.400 -0.016 0.000 2.312 315 K HA 0.378 4.697 4.320 -0.002 0.000 0.287 315 K C 1.200 177.766 176.600 -0.058 0.000 1.062 315 K CA 0.292 56.554 56.287 -0.042 0.000 0.934 315 K CB 1.248 33.716 32.500 -0.052 0.000 1.027 315 K HN 0.797 nan 8.250 nan 0.000 0.478 316 S N 2.482 118.147 115.700 -0.057 0.000 2.365 316 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 316 S C 1.729 176.292 174.600 -0.063 0.000 1.039 316 S CA 2.192 60.363 58.200 -0.048 0.000 1.033 316 S CB -0.699 62.480 63.200 -0.035 0.000 0.887 316 S HN 0.798 nan 8.310 nan 0.000 0.447 317 S N -0.477 115.151 115.700 -0.121 0.000 2.595 317 S HA 0.199 4.667 4.470 -0.002 0.000 0.235 317 S C 0.962 175.434 174.600 -0.214 0.000 0.974 317 S CA 0.889 58.953 58.200 -0.226 0.000 0.942 317 S CB 0.191 63.095 63.200 -0.492 0.000 0.766 317 S HN 0.386 nan 8.310 nan 0.000 0.536 318 V N 0.972 120.810 119.914 -0.128 0.000 3.276 318 V HA 0.357 4.475 4.120 -0.002 0.000 0.319 318 V C -0.328 175.728 176.094 -0.063 0.000 1.476 318 V CA -0.204 62.037 62.300 -0.099 0.000 1.097 318 V CB -0.048 31.709 31.823 -0.110 0.000 0.988 318 V HN 0.430 nan 8.190 nan 0.000 0.473 319 N N 0.180 118.849 118.700 -0.051 0.000 2.536 319 N HA 0.414 5.153 4.740 -0.002 0.000 0.286 319 N C -0.505 174.986 175.510 -0.033 0.000 1.577 319 N CA -0.186 52.839 53.050 -0.042 0.000 0.883 319 N CB 0.788 39.253 38.487 -0.036 0.000 1.390 319 N HN 0.280 nan 8.380 nan 0.000 0.491 320 I N 1.182 121.738 120.570 -0.024 0.000 2.416 320 I HA 0.095 4.264 4.170 -0.002 0.000 0.288 320 I C 0.307 176.397 176.117 -0.046 0.000 1.051 320 I CA -0.155 61.135 61.300 -0.016 0.000 1.375 320 I CB 0.878 38.889 38.000 0.019 0.000 1.407 320 I HN 0.189 nan 8.210 nan 0.000 0.516 321 Q N 7.777 127.552 119.800 -0.041 0.000 2.316 321 Q HA 0.557 4.896 4.340 -0.002 0.000 0.264 321 Q C -1.153 174.821 176.000 -0.043 0.000 0.987 321 Q CA -0.817 54.956 55.803 -0.051 0.000 0.852 321 Q CB 1.672 30.386 28.738 -0.041 0.000 1.287 321 Q HN 0.605 nan 8.270 nan 0.000 0.448 322 M N 2.039 121.605 119.600 -0.057 0.000 2.283 322 M HA 0.522 5.000 4.480 -0.002 0.000 0.314 322 M C 0.215 176.493 176.300 -0.037 0.000 1.153 322 M CA -0.702 54.566 55.300 -0.053 0.000 1.084 322 M CB 1.164 33.708 32.600 -0.094 0.000 1.468 322 M HN 0.760 nan 8.290 nan 0.000 0.474 323 A N 1.477 124.284 122.820 -0.022 0.000 2.466 323 A HA 0.381 4.700 4.320 -0.002 0.000 0.238 323 A C -2.383 175.199 177.584 -0.004 0.000 1.074 323 A CA -1.008 51.025 52.037 -0.006 0.000 0.774 323 A CB -0.995 18.011 19.000 0.010 0.000 1.015 323 A HN 0.446 nan 8.150 nan 0.000 0.498 324 P HA 0.218 nan 4.420 nan 0.000 0.268 324 P C -2.345 174.991 177.300 0.060 0.000 1.205 324 P CA -0.607 62.505 63.100 0.019 0.000 0.771 324 P CB -0.196 31.527 31.700 0.038 0.000 0.858 325 P HA 0.009 nan 4.420 nan 0.000 0.269 325 P C -0.274 177.112 177.300 0.143 0.000 1.217 325 P CA 0.099 63.298 63.100 0.166 0.000 0.783 325 P CB 0.215 32.053 31.700 0.229 0.000 0.898 326 S N 1.269 117.062 115.700 0.156 0.000 2.562 326 S HA 0.558 5.026 4.470 -0.002 0.000 0.275 326 S C -0.354 174.353 174.600 0.179 0.000 1.281 326 S CA -0.760 57.519 58.200 0.131 0.000 1.045 326 S CB 0.425 63.683 63.200 0.096 0.000 0.962 326 S HN 0.405 nan 8.310 nan 0.000 0.503 327 L N 2.167 123.479 121.223 0.148 0.000 2.341 327 L HA 0.604 4.943 4.340 -0.002 0.000 0.267 327 L C -0.490 176.448 176.870 0.114 0.000 1.009 327 L CA -0.553 54.393 54.840 0.177 0.000 0.819 327 L CB 1.927 44.078 42.059 0.153 0.000 1.323 327 L HN 1.054 nan 8.230 nan 0.000 0.425 328 Q N 2.314 122.179 119.800 0.108 0.000 2.687 328 Q HA 0.760 5.098 4.340 -0.002 0.000 0.305 328 Q C -1.923 174.085 176.000 0.014 0.000 1.006 328 Q CA -0.847 54.984 55.803 0.048 0.000 0.763 328 Q CB 2.573 31.324 28.738 0.021 0.000 1.506 328 Q HN 0.383 nan 8.270 nan 0.000 0.459 329 V N -1.248 118.648 119.914 -0.029 0.000 2.777 329 V HA 0.773 4.891 4.120 -0.002 0.000 0.306 329 V C -0.500 175.561 176.094 -0.056 0.000 1.112 329 V CA -0.103 62.130 62.300 -0.113 0.000 0.917 329 V CB 0.933 32.594 31.823 -0.269 0.000 1.018 329 V HN 1.101 nan 8.190 nan 0.000 0.426 335 S N -0.553 115.024 115.700 -0.206 0.000 2.562 335 S HA 0.661 5.129 4.470 -0.002 0.000 0.275 335 S C -0.438 174.009 174.600 -0.255 0.000 1.281 335 S CA -0.231 57.887 58.200 -0.137 0.000 1.045 335 S CB 0.022 63.198 63.200 -0.040 0.000 0.962 335 S HN 0.565 nan 8.310 nan 0.000 0.503 336 Y N 1.265 121.525 120.300 -0.067 0.000 2.313 336 Y HA 0.526 5.075 4.550 -0.002 0.000 0.332 336 Y C 0.939 176.722 175.900 -0.196 0.000 1.071 336 Y CA -0.217 57.773 58.100 -0.185 0.000 1.169 336 Y CB 1.204 39.449 38.460 -0.360 0.000 1.192 336 Y HN 0.720 nan 8.280 nan 0.000 0.487 337 S N 3.901 119.557 115.700 -0.073 0.000 2.478 337 S HA 0.672 5.141 4.470 -0.002 0.000 0.312 337 S C -0.682 173.864 174.600 -0.091 0.000 1.094 337 S CA -0.829 57.324 58.200 -0.078 0.000 1.081 337 S CB 0.380 63.531 63.200 -0.083 0.000 1.007 337 S HN 0.639 nan 8.310 nan 0.000 0.475 338 L N 3.421 124.625 121.223 -0.032 0.000 2.331 338 L HA 0.559 4.898 4.340 -0.002 0.000 0.278 338 L C 0.695 177.551 176.870 -0.022 0.000 1.106 338 L CA -0.500 54.382 54.840 0.070 0.000 0.824 338 L CB 0.867 43.099 42.059 0.288 0.000 1.142 338 L HN 0.627 nan 8.230 nan 0.000 0.443 339 R N 2.730 123.220 120.500 -0.016 0.000 2.744 339 R HA 0.554 4.893 4.340 -0.002 0.000 0.279 339 R C -1.808 174.497 176.300 0.008 0.000 0.977 339 R CA -0.646 55.306 56.100 -0.247 0.000 0.906 339 R CB 2.548 32.737 30.300 -0.184 0.000 1.197 339 R HN 0.695 nan 8.270 nan 0.000 0.463 340 W N -0.590 120.686 121.300 -0.040 0.000 3.118 340 W HA 0.700 5.359 4.660 -0.002 0.000 0.328 340 W C -0.940 175.575 176.519 -0.006 0.000 1.239 340 W CA -0.732 56.604 57.345 -0.015 0.000 1.176 340 W CB 0.220 29.674 29.460 -0.011 0.000 1.433 340 W HN 0.627 nan 8.180 nan 0.000 0.562 341 E N 0.018 120.357 120.200 0.231 0.000 2.288 341 E HA 0.809 5.157 4.350 -0.002 0.000 0.268 341 E C -0.639 176.111 176.600 0.250 0.000 0.885 341 E CA -0.277 56.186 56.400 0.104 0.000 0.767 341 E CB 1.322 31.012 29.700 -0.017 0.000 1.220 341 E HN 1.216 nan 8.360 nan 0.000 0.427 352 H N -0.845 118.177 119.070 -0.080 0.000 2.621 352 H HA 0.699 5.254 4.556 -0.002 0.000 0.360 352 H C -0.207 174.953 175.328 -0.280 0.000 1.163 352 H CA -0.653 55.245 56.048 -0.250 0.000 1.194 352 H CB 1.962 31.482 29.762 -0.403 0.000 1.649 352 H HN -0.247 nan 8.280 nan 0.000 0.532 353 T N 2.903 117.317 114.554 -0.233 0.000 2.792 353 T HA 0.330 4.678 4.350 -0.002 0.000 0.280 353 T C -0.936 173.665 174.700 -0.165 0.000 0.990 353 T CA -0.637 61.404 62.100 -0.098 0.000 0.960 353 T CB 0.198 69.061 68.868 -0.008 0.000 0.939 353 T HN 0.239 nan 8.240 nan 0.000 0.439 354 F N 1.817 121.889 119.950 0.202 0.000 2.443 354 F HA 0.438 4.963 4.527 -0.002 0.000 0.335 354 F C 0.886 176.675 175.800 -0.017 0.000 1.104 354 F CA -1.012 57.024 58.000 0.060 0.000 1.013 354 F CB 1.408 40.377 39.000 -0.052 0.000 1.136 354 F HN 0.416 nan 8.300 nan 0.000 0.470 355 E N 3.596 123.760 120.200 -0.060 0.000 2.166 355 E HA 0.542 4.891 4.350 -0.002 0.000 0.275 355 E C -1.179 175.357 176.600 -0.106 0.000 0.941 355 E CA -0.747 55.565 56.400 -0.147 0.000 0.784 355 E CB 2.182 31.633 29.700 -0.415 0.000 1.115 355 E HN 0.352 nan 8.360 nan 0.000 0.399 356 I N 2.457 122.979 120.570 -0.080 0.000 2.404 356 I HA 0.183 4.352 4.170 -0.002 0.000 0.293 356 I C -0.132 175.952 176.117 -0.054 0.000 0.992 356 I CA -0.343 60.900 61.300 -0.095 0.000 1.149 356 I CB 1.496 39.442 38.000 -0.090 0.000 1.315 356 I HN 0.297 nan 8.210 nan 0.000 0.446 357 Q N 5.038 124.790 119.800 -0.080 0.000 2.375 357 Q HA 0.573 4.912 4.340 -0.002 0.000 0.271 357 Q C -1.567 174.543 176.000 0.183 0.000 1.074 357 Q CA -0.947 54.806 55.803 -0.082 0.000 0.808 357 Q CB 3.057 31.615 28.738 -0.300 0.000 1.327 357 Q HN 0.617 nan 8.270 nan 0.000 0.441 358 Y N -0.723 119.720 120.300 0.238 0.000 2.633 358 Y HA 0.801 5.350 4.550 -0.002 0.000 0.339 358 Y C -0.916 175.036 175.900 0.086 0.000 1.045 358 Y CA -1.407 56.849 58.100 0.260 0.000 1.098 358 Y CB 1.347 39.931 38.460 0.208 0.000 1.296 358 Y HN 0.666 nan 8.280 nan 0.000 0.494 359 R N -0.052 120.604 120.500 0.260 0.000 2.710 359 R HA 0.825 5.164 4.340 -0.002 0.000 0.270 359 R C -1.548 174.678 176.300 -0.125 0.000 1.021 359 R CA -0.751 55.287 56.100 -0.104 0.000 0.889 359 R CB 1.120 31.043 30.300 -0.628 0.000 1.243 359 R HN 1.030 nan 8.270 nan 0.000 0.464 360 K N 0.660 120.982 120.400 -0.131 0.000 2.090 360 K HA 0.219 4.538 4.320 -0.002 0.000 0.250 360 K C 0.027 176.534 176.600 -0.154 0.000 1.004 360 K CA 0.112 56.412 56.287 0.021 0.000 0.919 360 K CB 0.220 32.746 32.500 0.043 0.000 1.045 360 K HN 0.714 nan 8.250 nan 0.000 0.471 361 D N -0.261 120.052 120.400 -0.146 0.000 2.271 361 D HA -0.055 4.584 4.640 -0.002 0.000 0.206 361 D C 1.800 177.942 176.300 -0.263 0.000 0.967 361 D CA 1.943 55.777 54.000 -0.276 0.000 0.867 361 D CB 0.160 40.809 40.800 -0.252 0.000 0.960 361 D HN 0.734 nan 8.370 nan 0.000 0.509 362 T N -1.479 112.965 114.554 -0.183 0.000 3.067 362 T HA 0.331 4.680 4.350 -0.002 0.000 0.261 362 T C 1.034 175.634 174.700 -0.166 0.000 1.110 362 T CA 0.096 62.100 62.100 -0.160 0.000 1.113 362 T CB 0.099 68.900 68.868 -0.111 0.000 0.917 362 T HN 0.093 nan 8.240 nan 0.000 0.499 363 A N 1.503 124.215 122.820 -0.179 0.000 2.316 363 A HA 0.638 4.956 4.320 -0.002 0.000 0.284 363 A C 1.051 178.458 177.584 -0.295 0.000 1.115 363 A CA -0.244 51.681 52.037 -0.186 0.000 0.812 363 A CB 0.802 19.716 19.000 -0.143 0.000 1.064 363 A HN 0.266 nan 8.150 nan 0.000 0.489 364 T N -0.269 114.128 114.554 -0.262 0.000 5.079 364 T HA 0.129 4.478 4.350 -0.002 0.000 0.289 364 T C 0.866 175.278 174.700 -0.479 0.000 0.923 364 T CA 1.460 63.353 62.100 -0.345 0.000 1.458 364 T CB -0.097 68.680 68.868 -0.152 0.000 1.841 364 T HN 0.665 nan 8.240 nan 0.000 0.357 365 W N -0.014 121.213 121.300 -0.122 0.000 3.412 365 W HA 0.382 5.041 4.660 -0.003 0.000 0.236 365 W C 2.676 179.124 176.519 -0.119 0.000 1.030 365 W CA 0.138 57.394 57.345 -0.148 0.000 1.850 365 W CB -0.385 28.958 29.460 -0.195 0.000 0.979 365 W HN 0.498 nan 8.180 nan 0.000 0.716 366 K N 1.071 121.550 120.400 0.132 0.000 2.687 366 K HA -0.041 4.278 4.320 -0.002 0.000 0.197 366 K C 0.378 176.986 176.600 0.014 0.000 1.018 366 K CA 1.943 58.266 56.287 0.059 0.000 1.035 366 K CB -1.215 31.315 32.500 0.049 0.000 0.834 366 K HN 0.228 nan 8.250 nan 0.000 0.496 367 D N -1.510 118.885 120.400 -0.009 0.000 2.531 367 D HA 0.190 4.829 4.640 -0.002 0.000 0.263 367 D C 1.273 177.543 176.300 -0.050 0.000 1.057 367 D CA 0.804 54.782 54.000 -0.037 0.000 0.909 367 D CB -0.155 40.606 40.800 -0.066 0.000 1.236 367 D HN 0.544 nan 8.370 nan 0.000 0.494 368 S N 0.822 116.486 115.700 -0.060 0.000 2.576 368 S HA 0.494 4.963 4.470 -0.002 0.000 0.272 368 S C 0.677 175.181 174.600 -0.160 0.000 1.352 368 S CA -0.006 58.134 58.200 -0.100 0.000 1.021 368 S CB -0.124 63.039 63.200 -0.062 0.000 0.887 368 S HN 0.215 nan 8.310 nan 0.000 0.542 369 K N 0.781 120.951 120.400 -0.383 0.000 2.368 369 K HA 0.559 4.878 4.320 -0.002 0.000 0.282 369 K C 0.142 176.511 176.600 -0.385 0.000 1.035 369 K CA 0.197 56.215 56.287 -0.449 0.000 0.973 369 K CB 0.375 32.459 32.500 -0.695 0.000 0.957 369 K HN 0.967 nan 8.250 nan 0.000 0.474 370 T N 1.189 115.627 114.554 -0.193 0.000 2.815 370 T HA 0.485 4.834 4.350 -0.002 0.000 0.289 370 T C -1.181 173.485 174.700 -0.058 0.000 1.000 370 T CA -0.450 61.585 62.100 -0.108 0.000 0.958 370 T CB 0.360 69.195 68.868 -0.056 0.000 0.944 370 T HN 0.684 nan 8.240 nan 0.000 0.442 371 E N 3.268 123.446 120.200 -0.037 0.000 2.308 371 E HA 0.403 4.752 4.350 -0.002 0.000 0.275 371 E C -1.249 175.378 176.600 0.046 0.000 0.890 371 E CA -0.633 55.776 56.400 0.015 0.000 0.754 371 E CB 2.113 31.835 29.700 0.036 0.000 1.207 371 E HN 0.561 nan 8.360 nan 0.000 0.426 372 T N 3.981 118.585 114.554 0.083 0.000 2.767 372 T HA 0.483 4.832 4.350 -0.002 0.000 0.284 372 T C -0.460 174.340 174.700 0.167 0.000 0.973 372 T CA -0.347 61.831 62.100 0.131 0.000 0.996 372 T CB 0.290 69.242 68.868 0.141 0.000 0.927 372 T HN 0.275 nan 8.240 nan 0.000 0.456 373 L N 3.424 124.791 121.223 0.239 0.000 2.406 373 L HA 0.423 4.762 4.340 -0.002 0.000 0.272 373 L C -0.204 176.888 176.870 0.370 0.000 0.980 373 L CA -0.796 54.216 54.840 0.287 0.000 0.831 373 L CB 2.030 44.296 42.059 0.344 0.000 1.253 373 L HN 0.361 nan 8.230 nan 0.000 0.406 374 Q N 2.873 122.826 119.800 0.254 0.000 2.398 374 Q HA 0.223 4.561 4.340 -0.002 0.000 0.251 374 Q C 0.490 176.615 176.000 0.208 0.000 0.999 374 Q CA 0.898 56.832 55.803 0.218 0.000 0.874 374 Q CB 1.187 29.997 28.738 0.120 0.000 1.215 374 Q HN 0.850 nan 8.270 nan 0.000 0.470 375 N N 1.233 120.117 118.700 0.307 0.000 2.815 375 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 375 N C -0.430 175.109 175.510 0.048 0.000 1.114 375 N CA 0.810 53.975 53.050 0.191 0.000 0.717 375 N CB -1.754 36.773 38.487 0.066 0.000 1.074 375 N HN 0.730 nan 8.380 nan 0.000 0.555 376 A N -1.031 121.827 122.820 0.063 0.000 2.325 376 A HA 0.751 5.069 4.320 -0.002 0.000 0.333 376 A C 0.499 177.728 177.584 -0.591 0.000 1.155 376 A CA -0.205 51.739 52.037 -0.156 0.000 0.814 376 A CB 0.810 19.814 19.000 0.006 0.000 1.206 376 A HN 0.643 nan 8.150 nan 0.000 0.482 377 H N 0.241 118.947 119.070 -0.607 0.000 2.784 377 H HA 0.369 4.923 4.556 -0.002 0.000 0.273 377 H C -0.412 173.890 175.328 -1.710 0.000 1.112 377 H CA 0.338 55.649 56.048 -1.228 0.000 1.162 377 H CB 0.925 30.323 29.762 -0.607 0.000 1.586 377 H HN 0.475 nan 8.280 nan 0.000 0.548 378 S N 0.777 115.746 115.700 -1.218 0.000 2.569 378 S HA 0.628 5.097 4.470 -0.002 0.000 0.280 378 S C -0.903 173.401 174.600 -0.492 0.000 1.111 378 S CA -0.589 57.138 58.200 -0.788 0.000 0.887 378 S CB 2.553 65.531 63.200 -0.370 0.000 1.095 378 S HN 0.231 nan 8.310 nan 0.000 0.476 379 M N 2.694 122.166 119.600 -0.214 0.000 2.294 379 M HA 0.545 5.024 4.480 -0.002 0.000 0.280 379 M C -1.558 174.767 176.300 0.042 0.000 1.085 379 M CA -0.460 54.872 55.300 0.053 0.000 0.969 379 M CB 1.549 34.350 32.600 0.334 0.000 1.770 379 M HN 0.780 nan 8.290 nan 0.000 0.485 380 A N 4.735 127.580 122.820 0.041 0.000 2.293 380 A HA 0.870 5.189 4.320 -0.002 0.000 0.302 380 A C -1.337 176.292 177.584 0.075 0.000 1.119 380 A CA -0.544 51.514 52.037 0.035 0.000 0.823 380 A CB 0.842 19.852 19.000 0.017 0.000 1.097 380 A HN 0.853 nan 8.150 nan 0.000 0.491 381 L N 2.508 123.773 121.223 0.070 0.000 2.342 381 L HA 0.482 4.821 4.340 -0.002 0.000 0.271 381 L C -1.486 175.437 176.870 0.088 0.000 1.008 381 L CA -1.739 53.153 54.840 0.088 0.000 0.818 381 L CB 1.861 43.962 42.059 0.071 0.000 1.296 381 L HN 0.690 nan 8.230 nan 0.000 0.427 382 P HA 0.180 nan 4.420 nan 0.000 0.323 382 P C -0.722 176.633 177.300 0.092 0.000 1.319 382 P CA -0.519 62.628 63.100 0.080 0.000 0.741 382 P CB 0.291 32.039 31.700 0.080 0.000 1.545 383 A N -0.633 122.238 122.820 0.084 0.000 2.462 383 A HA 0.457 4.776 4.320 -0.002 0.000 0.243 383 A C 0.183 177.838 177.584 0.118 0.000 1.076 383 A CA 0.021 52.118 52.037 0.100 0.000 0.773 383 A CB -0.807 18.240 19.000 0.078 0.000 1.010 383 A HN 0.405 nan 8.150 nan 0.000 0.493 384 L N 0.581 121.903 121.223 0.166 0.000 2.303 384 L HA 0.470 4.808 4.340 -0.002 0.000 0.256 384 L C -0.321 176.641 176.870 0.153 0.000 1.034 384 L CA -1.091 53.885 54.840 0.226 0.000 0.832 384 L CB 1.594 43.867 42.059 0.356 0.000 1.403 384 L HN 0.620 nan 8.230 nan 0.000 0.419 385 E N 1.686 121.960 120.200 0.123 0.000 2.351 385 E HA 0.078 4.427 4.350 -0.002 0.000 0.266 385 E C -1.854 174.707 176.600 -0.065 0.000 1.031 385 E CA -1.201 55.200 56.400 0.001 0.000 0.911 385 E CB 0.577 30.251 29.700 -0.044 0.000 0.986 385 E HN 0.215 nan 8.360 nan 0.000 0.446 386 P HA -0.121 nan 4.420 nan 0.000 0.236 386 P C 0.268 177.536 177.300 -0.053 0.000 1.172 386 P CA 0.874 63.972 63.100 -0.003 0.000 0.759 386 P CB 0.357 32.069 31.700 0.020 0.000 0.843 387 S N -3.125 112.512 115.700 -0.105 0.000 2.541 387 S HA 0.179 4.647 4.470 -0.002 0.000 0.219 387 S C 1.508 175.967 174.600 -0.235 0.000 1.025 387 S CA 0.605 58.725 58.200 -0.132 0.000 0.917 387 S CB -1.861 61.275 63.200 -0.106 0.000 0.859 387 S HN 0.206 nan 8.310 nan 0.000 0.584 388 T N 1.327 115.666 114.554 -0.358 0.000 2.724 388 T HA 0.529 4.877 4.350 -0.002 0.000 0.324 388 T C 0.324 174.579 174.700 -0.741 0.000 1.071 388 T CA 0.531 62.291 62.100 -0.567 0.000 1.061 388 T CB -0.049 68.350 68.868 -0.781 0.000 0.990 388 T HN 0.865 nan 8.240 nan 0.000 0.543 389 R N 1.525 121.598 120.500 -0.710 0.000 2.585 389 R HA 0.545 4.884 4.340 -0.002 0.000 0.278 389 R C -0.853 175.100 176.300 -0.578 0.000 1.663 389 R CA -0.764 54.958 56.100 -0.630 0.000 1.592 389 R CB -0.624 29.499 30.300 -0.295 0.000 1.200 389 R HN 0.631 nan 8.270 nan 0.000 0.611 390 Y N -0.283 119.452 120.300 -0.942 0.000 2.330 390 Y HA 0.615 5.163 4.550 -0.002 0.000 0.341 390 Y C 0.509 176.152 175.900 -0.429 0.000 1.278 390 Y CA -0.660 56.966 58.100 -0.789 0.000 1.453 390 Y CB 0.586 38.447 38.460 -0.998 0.000 1.342 390 Y HN 0.580 nan 8.280 nan 0.000 0.590 391 W N -0.530 120.696 121.300 -0.125 0.000 2.820 391 W HA 0.758 5.417 4.660 -0.002 0.000 0.350 391 W C -1.078 175.684 176.519 0.405 0.000 1.116 391 W CA -1.413 56.011 57.345 0.131 0.000 1.146 391 W CB 1.562 31.041 29.460 0.033 0.000 1.433 391 W HN 0.506 nan 8.180 nan 0.000 0.561 392 A N 2.555 125.781 122.820 0.676 0.000 2.512 392 A HA 0.730 5.048 4.320 -0.002 0.000 0.294 392 A C -0.957 176.807 177.584 0.299 0.000 1.054 392 A CA -0.902 51.455 52.037 0.534 0.000 0.756 392 A CB 1.363 20.666 19.000 0.506 0.000 1.293 392 A HN 0.610 nan 8.150 nan 0.000 0.395 393 R N 0.818 121.364 120.500 0.076 0.000 2.888 393 R HA 0.904 5.242 4.340 -0.002 0.000 0.264 393 R C -1.035 175.256 176.300 -0.016 0.000 1.045 393 R CA -0.167 55.898 56.100 -0.057 0.000 0.962 393 R CB 1.409 31.488 30.300 -0.369 0.000 1.210 393 R HN 1.510 nan 8.270 nan 0.000 0.479 394 V N -2.085 117.916 119.914 0.144 0.000 3.181 394 V HA 0.832 4.950 4.120 -0.002 0.000 0.308 394 V C -0.916 175.248 176.094 0.116 0.000 1.214 394 V CA -1.141 61.194 62.300 0.058 0.000 1.053 394 V CB 2.165 33.767 31.823 -0.369 0.000 1.069 394 V HN 1.163 nan 8.190 nan 0.000 0.441 395 R N 0.786 121.183 120.500 -0.170 0.000 2.747 395 R HA 0.948 5.287 4.340 -0.002 0.000 0.272 395 R C -1.526 174.698 176.300 -0.126 0.000 1.032 395 R CA -0.500 55.426 56.100 -0.291 0.000 0.896 395 R CB 1.913 31.720 30.300 -0.823 0.000 1.253 395 R HN 1.635 nan 8.270 nan 0.000 0.461 396 V N -2.164 117.759 119.914 0.015 0.000 3.114 396 V HA 0.814 4.932 4.120 -0.002 0.000 0.308 396 V C -0.719 175.402 176.094 0.046 0.000 1.168 396 V CA -1.110 61.215 62.300 0.042 0.000 1.015 396 V CB 1.920 33.546 31.823 -0.328 0.000 1.050 396 V HN 1.101 nan 8.190 nan 0.000 0.433 397 R N 0.054 120.426 120.500 -0.213 0.000 2.846 397 R HA 0.805 5.144 4.340 -0.002 0.000 0.263 397 R C -0.831 175.312 176.300 -0.263 0.000 1.080 397 R CA -0.477 55.398 56.100 -0.376 0.000 0.961 397 R CB 1.538 31.341 30.300 -0.828 0.000 1.231 397 R HN 0.709 nan 8.270 nan 0.000 0.465 398 T N -0.094 114.349 114.554 -0.186 0.000 2.902 398 T HA 0.243 4.591 4.350 -0.002 0.000 0.280 398 T C 0.885 175.509 174.700 -0.127 0.000 0.992 398 T CA -0.370 61.677 62.100 -0.087 0.000 1.015 398 T CB 1.469 70.310 68.868 -0.046 0.000 1.044 398 T HN 0.718 nan 8.240 nan 0.000 0.520 399 S N -0.634 115.005 115.700 -0.103 0.000 2.526 399 S HA 0.184 4.653 4.470 -0.002 0.000 0.220 399 S C 0.717 175.265 174.600 -0.087 0.000 1.017 399 S CA -0.624 57.521 58.200 -0.091 0.000 0.930 399 S CB -0.168 62.986 63.200 -0.077 0.000 0.856 399 S HN 0.582 nan 8.310 nan 0.000 0.497 400 R N 2.078 122.487 120.500 -0.153 0.000 2.504 400 R HA 0.103 4.442 4.340 -0.002 0.000 0.291 400 R C 0.648 176.941 176.300 -0.010 0.000 0.974 400 R CA 0.881 56.843 56.100 -0.230 0.000 1.077 400 R CB 0.052 29.964 30.300 -0.647 0.000 0.926 400 R HN 0.222 nan 8.270 nan 0.000 0.407 401 T N 2.380 116.956 114.554 0.036 0.000 2.881 401 T HA -0.089 4.260 4.350 -0.002 0.000 0.270 401 T C 1.339 176.125 174.700 0.143 0.000 1.068 401 T CA 1.435 63.582 62.100 0.079 0.000 1.131 401 T CB 0.114 69.004 68.868 0.038 0.000 0.871 401 T HN 0.808 nan 8.240 nan 0.000 0.479 402 G N -0.623 108.354 108.800 0.295 0.000 3.233 402 G HA2 0.325 4.284 3.960 -0.002 0.000 0.234 402 G HA3 0.325 4.284 3.960 -0.002 0.000 0.234 402 G C -0.325 174.587 174.900 0.020 0.000 1.137 402 G CA -0.326 44.847 45.100 0.122 0.000 0.763 402 G HN 0.329 nan 8.290 nan 0.000 0.549 403 Y N -0.407 119.867 120.300 -0.044 0.000 2.534 403 Y HA 0.609 5.157 4.550 -0.002 0.000 0.329 403 Y C 0.432 176.288 175.900 -0.074 0.000 1.154 403 Y CA -1.633 56.436 58.100 -0.052 0.000 1.192 403 Y CB 1.526 39.958 38.460 -0.047 0.000 1.275 403 Y HN 0.100 nan 8.280 nan 0.000 0.491 404 N N -1.481 117.257 118.700 0.064 0.000 3.179 404 N HA 0.677 5.416 4.740 -0.002 0.000 0.250 404 N C -0.829 174.645 175.510 -0.060 0.000 1.507 404 N CA -0.219 52.811 53.050 -0.034 0.000 0.883 404 N CB 2.244 40.696 38.487 -0.059 0.000 1.435 404 N HN 0.870 nan 8.380 nan 0.000 0.532 405 G N 0.101 108.832 108.800 -0.115 0.000 2.512 405 G HA2 0.359 4.317 3.960 -0.002 0.000 0.181 405 G HA3 0.359 4.317 3.960 -0.002 0.000 0.181 405 G C -2.135 172.666 174.900 -0.165 0.000 1.173 405 G CA -0.414 44.616 45.100 -0.117 0.000 0.988 405 G HN 0.451 nan 8.290 nan 0.000 0.485 406 I N -0.338 120.132 120.570 -0.166 0.000 2.828 406 I HA 0.614 4.783 4.170 -0.002 0.000 0.302 406 I C -0.672 175.340 176.117 -0.175 0.000 1.101 406 I CA -0.924 60.283 61.300 -0.155 0.000 1.031 406 I CB 2.082 40.040 38.000 -0.069 0.000 1.231 406 I HN 0.627 nan 8.210 nan 0.000 0.427 407 W N 3.843 125.044 121.300 -0.165 0.000 2.187 407 W HA 0.195 4.853 4.660 -0.003 0.000 0.348 407 W C 1.029 177.388 176.519 -0.268 0.000 1.282 407 W CA 0.113 57.312 57.345 -0.244 0.000 1.271 407 W CB 0.585 29.857 29.460 -0.313 0.000 1.170 407 W HN 0.567 nan 8.180 nan 0.000 0.583 408 S N 2.446 118.220 115.700 0.124 0.000 2.589 408 S HA 0.084 4.553 4.470 -0.002 0.000 0.265 408 S C 0.166 174.630 174.600 -0.227 0.000 1.342 408 S CA -0.849 57.312 58.200 -0.065 0.000 1.005 408 S CB 0.720 63.879 63.200 -0.068 0.000 0.909 408 S HN 0.434 nan 8.310 nan 0.000 0.555 409 E N 0.523 120.621 120.200 -0.169 0.000 2.422 409 E HA 0.052 4.401 4.350 -0.002 0.000 0.260 409 E C -0.543 175.902 176.600 -0.259 0.000 1.108 409 E CA 0.083 56.364 56.400 -0.198 0.000 0.943 409 E CB 0.199 29.867 29.700 -0.052 0.000 0.961 409 E HN 0.737 nan 8.360 nan 0.000 0.443 410 W N 1.346 122.582 121.300 -0.106 0.000 2.193 410 W HA -0.011 4.647 4.660 -0.003 0.000 0.338 410 W C 1.365 177.838 176.519 -0.077 0.000 1.310 410 W CA -0.183 57.075 57.345 -0.144 0.000 1.243 410 W CB 0.278 29.610 29.460 -0.214 0.000 1.165 410 W HN 0.334 nan 8.180 nan 0.000 0.566 411 S N 2.122 117.950 115.700 0.214 0.000 2.560 411 S HA -0.032 4.436 4.470 -0.002 0.000 0.276 411 S C 0.143 174.828 174.600 0.141 0.000 1.350 411 S CA -0.565 57.721 58.200 0.142 0.000 1.024 411 S CB 0.445 63.718 63.200 0.122 0.000 0.864 411 S HN 0.552 nan 8.310 nan 0.000 0.536 412 E N 1.471 121.733 120.200 0.103 0.000 2.868 412 E HA 0.132 4.481 4.350 -0.002 0.000 0.246 412 E C 0.452 177.096 176.600 0.074 0.000 0.962 412 E CA 0.365 56.813 56.400 0.081 0.000 0.955 412 E CB -0.084 29.648 29.700 0.053 0.000 0.903 412 E HN 0.768 nan 8.360 nan 0.000 0.524 413 A N 4.773 127.648 122.820 0.091 0.000 2.545 413 A HA 0.043 4.361 4.320 -0.002 0.000 0.253 413 A C 0.301 177.795 177.584 -0.150 0.000 1.074 413 A CA 0.325 52.416 52.037 0.089 0.000 0.760 413 A CB 0.230 19.438 19.000 0.346 0.000 1.005 413 A HN 0.556 nan 8.150 nan 0.000 0.506 414 R N 1.685 122.126 120.500 -0.097 0.000 2.604 414 R HA 0.678 5.017 4.340 -0.002 0.000 0.287 414 R C 0.268 176.449 176.300 -0.198 0.000 0.970 414 R CA 0.827 56.837 56.100 -0.150 0.000 0.946 414 R CB 1.541 31.852 30.300 0.019 0.000 1.127 414 R HN 0.934 nan 8.270 nan 0.000 0.473 415 S N 1.878 117.422 115.700 -0.261 0.000 2.648 415 S HA 0.791 5.260 4.470 -0.002 0.000 0.305 415 S C -1.383 173.348 174.600 0.220 0.000 1.094 415 S CA -0.666 57.400 58.200 -0.222 0.000 0.983 415 S CB 0.726 63.627 63.200 -0.500 0.000 1.101 415 S HN 0.652 nan 8.310 nan 0.000 0.514 416 W N -1.258 119.971 121.300 -0.118 0.000 3.298 416 W HA 0.562 5.221 4.660 -0.002 0.000 0.302 416 W C -1.116 175.302 176.519 -0.169 0.000 1.255 416 W CA -0.328 56.943 57.345 -0.123 0.000 1.196 416 W CB 0.286 29.654 29.460 -0.153 0.000 1.364 416 W HN 0.778 nan 8.180 nan 0.000 0.566 417 D N 1.501 121.797 120.400 -0.174 0.000 2.392 417 D HA 0.600 5.239 4.640 -0.002 0.000 0.228 417 D C 0.367 176.538 176.300 -0.216 0.000 1.074 417 D CA 0.263 54.078 54.000 -0.309 0.000 0.838 417 D CB 1.128 41.837 40.800 -0.152 0.000 1.067 417 D HN 1.005 nan 8.370 nan 0.000 0.511 418 T N 0.000 114.319 114.554 -0.392 0.000 3.816 418 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 418 T CA 0.000 61.999 62.100 -0.168 0.000 1.349 418 T CB 0.000 68.748 68.868 -0.200 0.000 0.612 418 T HN 0.000 nan 8.240 nan 0.000 0.658