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 2ayi_1_A DATA FIRST_RESID 3 DATA SEQUENCE AFKRNLEKLA ELAIRVGLNL EKGQEVIATA PIEAVDFVRL LAEKAYREGA DATA SEQUENCE SLFTVIYGDQ ELARKRLALA PEEGLDKAPA WLYEGMARAF REGAARLAVS DATA SEQUENCE GSDPKALEGL PPEKVGRAQK ANARAYKPAL EAITEFVTNW TIVPFAHPGW DATA SEQUENCE ARAVFPGLPE EEAVRRLWEA IFQATXXXXX XPIAAWEAHN RALHEKVAYL DATA SEQUENCE NARRFHALHF KGPGTDLVVG LAEGHLWQGG ATATKGGRLC NPNLPTEEVF DATA SEQUENCE TAPHRERVEG VVRASRPLAL GGTLVEGIFA RFERGFAVEV RAEKGEEVLR DATA SEQUENCE RLLDTDEGAR RLGEVALVPA DNPIAKTGLV FFDTLFDENA ASHIAFGQAY DATA SEQUENCE QENLEGXXXG EAFRKRGGNE SLVHVDWMIG SEEMDVDGLY EDGTRTPLMR DATA SEQUENCE RGRWVV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.562 177.584 -0.037 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 3 A CB 0.000 19.030 19.000 0.050 0.000 0.831 4 F N 1.288 121.130 119.950 -0.180 0.000 2.656 4 F HA 0.419 4.946 4.527 -0.000 0.000 0.291 4 F C 1.470 177.033 175.800 -0.395 0.000 1.122 4 F CA 1.653 59.447 58.000 -0.343 0.000 1.427 4 F CB 0.074 38.859 39.000 -0.358 0.000 1.125 4 F HN 0.179 nan 8.300 nan 0.000 0.583 5 K N 0.778 120.646 120.400 -0.887 0.000 2.209 5 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 5 K C 1.998 178.312 176.600 -0.478 0.000 1.048 5 K CA 1.045 56.826 56.287 -0.844 0.000 0.940 5 K CB -0.055 32.138 32.500 -0.512 0.000 0.729 5 K HN 0.289 nan 8.250 nan 0.000 0.451 6 R N 0.058 120.354 120.500 -0.340 0.000 2.235 6 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 6 R C 1.565 177.731 176.300 -0.224 0.000 1.059 6 R CA 0.700 56.669 56.100 -0.218 0.000 0.997 6 R CB -0.014 30.200 30.300 -0.144 0.000 0.884 6 R HN 0.257 nan 8.270 nan 0.000 0.462 7 N N 0.524 119.010 118.700 -0.357 0.000 2.322 7 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 7 N C 1.694 177.062 175.510 -0.235 0.000 1.037 7 N CA 0.366 53.172 53.050 -0.405 0.000 0.869 7 N CB -0.350 37.579 38.487 -0.930 0.000 1.036 7 N HN 0.039 nan 8.380 nan 0.000 0.439 8 L N 2.670 123.715 121.223 -0.297 0.000 2.085 8 L HA -0.220 4.120 4.340 -0.000 0.000 0.218 8 L C 2.079 179.014 176.870 0.108 0.000 1.080 8 L CA 1.848 56.795 54.840 0.179 0.000 0.776 8 L CB -0.919 41.051 42.059 -0.148 0.000 0.891 8 L HN 0.330 nan 8.230 nan 0.000 0.437 9 E N -0.464 119.694 120.200 -0.071 0.000 2.017 9 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 9 E C 2.123 178.718 176.600 -0.008 0.000 0.997 9 E CA 1.448 57.809 56.400 -0.066 0.000 0.804 9 E CB 0.066 29.701 29.700 -0.108 0.000 0.757 9 E HN 0.260 nan 8.360 nan 0.000 0.448 10 K N 0.661 121.063 120.400 0.002 0.000 2.044 10 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 10 K C 2.045 178.701 176.600 0.094 0.000 1.049 10 K CA 1.193 57.501 56.287 0.035 0.000 0.927 10 K CB -0.783 31.740 32.500 0.039 0.000 0.713 10 K HN 0.138 nan 8.250 nan 0.000 0.443 11 L N 0.538 121.889 121.223 0.212 0.000 1.951 11 L HA -0.253 4.087 4.340 -0.000 0.000 0.222 11 L C 1.997 178.976 176.870 0.181 0.000 1.078 11 L CA 2.621 57.638 54.840 0.295 0.000 0.778 11 L CB -1.378 41.012 42.059 0.551 0.000 0.893 11 L HN 0.214 nan 8.230 nan 0.000 0.436 12 A N -0.743 122.165 122.820 0.147 0.000 1.869 12 A HA -0.360 3.960 4.320 -0.000 0.000 0.218 12 A C 2.323 179.872 177.584 -0.058 0.000 1.203 12 A CA 2.295 54.299 52.037 -0.053 0.000 0.638 12 A CB -1.179 17.688 19.000 -0.222 0.000 0.831 12 A HN 0.717 nan 8.150 nan 0.000 0.450 13 E N -0.451 119.722 120.200 -0.046 0.000 2.086 13 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 13 E C 1.976 178.549 176.600 -0.045 0.000 1.012 13 E CA 1.613 57.984 56.400 -0.048 0.000 0.812 13 E CB -0.269 29.410 29.700 -0.034 0.000 0.743 13 E HN 0.649 nan 8.360 nan 0.000 0.453 14 L N 0.129 121.329 121.223 -0.039 0.000 2.027 14 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 14 L C 2.496 179.300 176.870 -0.110 0.000 1.074 14 L CA 1.601 56.388 54.840 -0.089 0.000 0.745 14 L CB -0.495 41.497 42.059 -0.112 0.000 0.898 14 L HN 0.226 nan 8.230 nan 0.000 0.433 15 A N 0.002 122.787 122.820 -0.059 0.000 2.054 15 A HA -0.276 4.044 4.320 -0.000 0.000 0.223 15 A C 1.921 179.478 177.584 -0.045 0.000 1.169 15 A CA 2.495 54.510 52.037 -0.037 0.000 0.655 15 A CB -0.694 18.323 19.000 0.029 0.000 0.812 15 A HN 0.553 nan 8.150 nan 0.000 0.462 16 I N -2.016 118.527 120.570 -0.046 0.000 2.681 16 I HA 0.083 4.253 4.170 -0.000 0.000 0.247 16 I C 2.310 178.403 176.117 -0.041 0.000 1.091 16 I CA 0.891 62.172 61.300 -0.031 0.000 1.442 16 I CB -0.492 37.495 38.000 -0.021 0.000 1.219 16 I HN 0.122 nan 8.210 nan 0.000 0.451 17 R N -0.143 120.328 120.500 -0.048 0.000 2.293 17 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 17 R C 1.304 177.569 176.300 -0.058 0.000 1.091 17 R CA 0.965 57.040 56.100 -0.042 0.000 1.004 17 R CB 0.168 30.448 30.300 -0.035 0.000 0.865 17 R HN 0.254 nan 8.270 nan 0.000 0.469 18 V N -3.254 116.599 119.914 -0.101 0.000 3.103 18 V HA 0.141 4.261 4.120 -0.000 0.000 0.229 18 V C 1.948 177.950 176.094 -0.154 0.000 1.304 18 V CA 0.845 63.063 62.300 -0.137 0.000 1.298 18 V CB -0.070 31.603 31.823 -0.251 0.000 1.093 18 V HN 0.341 nan 8.190 nan 0.000 0.489 19 G N 0.807 109.498 108.800 -0.180 0.000 2.480 19 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 19 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 19 G C 1.450 176.292 174.900 -0.097 0.000 1.200 19 G CA 1.393 46.405 45.100 -0.147 0.000 0.782 19 G HN 0.419 nan 8.290 nan 0.000 0.554 20 L N -0.912 120.276 121.223 -0.059 0.000 2.298 20 L HA 0.228 4.568 4.340 -0.000 0.000 0.209 20 L C 1.340 178.193 176.870 -0.028 0.000 1.084 20 L CA 0.560 55.380 54.840 -0.033 0.000 0.816 20 L CB -0.198 41.861 42.059 -0.000 0.000 0.967 20 L HN 0.353 nan 8.230 nan 0.000 0.460 21 N N 0.593 119.275 118.700 -0.031 0.000 2.754 21 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 21 N C -0.212 175.296 175.510 -0.004 0.000 1.093 21 N CA 0.097 53.135 53.050 -0.021 0.000 0.699 21 N CB -1.273 37.200 38.487 -0.023 0.000 1.016 21 N HN 0.121 nan 8.380 nan 0.000 0.552 22 L N 1.073 122.298 121.223 0.002 0.000 2.706 22 L HA 0.007 4.347 4.340 -0.000 0.000 0.282 22 L C 0.766 177.649 176.870 0.021 0.000 1.219 22 L CA 1.108 55.959 54.840 0.017 0.000 0.935 22 L CB 0.051 42.124 42.059 0.022 0.000 1.204 22 L HN 0.271 nan 8.230 nan 0.000 0.491 23 E N 4.695 124.912 120.200 0.027 0.000 2.249 23 E HA 0.213 4.563 4.350 -0.000 0.000 0.280 23 E C -0.364 176.259 176.600 0.038 0.000 1.016 23 E CA -0.902 55.515 56.400 0.028 0.000 0.830 23 E CB 0.758 30.474 29.700 0.027 0.000 1.081 23 E HN 0.615 nan 8.360 nan 0.000 0.395 24 K N 2.301 122.723 120.400 0.037 0.000 2.550 24 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 24 K C 0.625 177.255 176.600 0.050 0.000 0.987 24 K CA 0.578 56.893 56.287 0.045 0.000 1.048 24 K CB 0.079 32.602 32.500 0.037 0.000 0.879 24 K HN 0.711 nan 8.250 nan 0.000 0.491 25 G N 1.376 110.215 108.800 0.064 0.000 2.147 25 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 25 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 25 G C -0.253 174.687 174.900 0.065 0.000 1.005 25 G CA 0.562 45.702 45.100 0.065 0.000 0.713 25 G HN 0.804 nan 8.290 nan 0.000 0.515 26 Q N -0.002 119.839 119.800 0.069 0.000 2.293 26 Q HA 0.535 4.875 4.340 -0.000 0.000 0.261 26 Q C 0.381 176.423 176.000 0.069 0.000 0.960 26 Q CA -0.691 55.150 55.803 0.063 0.000 0.882 26 Q CB 0.911 29.682 28.738 0.054 0.000 1.275 26 Q HN 0.502 nan 8.270 nan 0.000 0.445 27 E N 1.920 122.159 120.200 0.065 0.000 2.392 27 E HA 0.236 4.586 4.350 -0.000 0.000 0.256 27 E C -1.299 175.312 176.600 0.017 0.000 1.145 27 E CA -0.342 56.091 56.400 0.054 0.000 0.929 27 E CB 0.913 30.643 29.700 0.050 0.000 0.998 27 E HN 0.395 nan 8.360 nan 0.000 0.442 28 V N 5.229 125.110 119.914 -0.056 0.000 2.439 28 V HA 0.260 4.380 4.120 -0.000 0.000 0.277 28 V C -0.166 175.744 176.094 -0.307 0.000 1.008 28 V CA -0.498 61.706 62.300 -0.159 0.000 0.846 28 V CB 0.797 32.490 31.823 -0.216 0.000 1.031 28 V HN 0.601 nan 8.190 nan 0.000 0.441 29 I N 3.717 124.212 120.570 -0.124 0.000 2.519 29 I HA 0.672 4.842 4.170 -0.000 0.000 0.287 29 I C 0.574 176.587 176.117 -0.173 0.000 1.047 29 I CA 0.091 61.316 61.300 -0.126 0.000 1.381 29 I CB 1.515 39.556 38.000 0.069 0.000 1.417 29 I HN 0.661 nan 8.210 nan 0.000 0.540 30 A N 4.373 127.043 122.820 -0.250 0.000 2.422 30 A HA 0.703 5.022 4.320 -0.000 0.000 0.302 30 A C -0.540 177.001 177.584 -0.073 0.000 1.041 30 A CA -0.503 51.431 52.037 -0.172 0.000 0.708 30 A CB 1.499 20.313 19.000 -0.311 0.000 1.257 30 A HN 0.621 nan 8.150 nan 0.000 0.414 31 T N 1.223 115.785 114.554 0.013 0.000 2.867 31 T HA 0.795 5.145 4.350 -0.000 0.000 0.282 31 T C 0.034 174.783 174.700 0.081 0.000 1.000 31 T CA 0.330 62.449 62.100 0.031 0.000 1.042 31 T CB 1.474 70.364 68.868 0.036 0.000 0.973 31 T HN 1.785 nan 8.240 nan 0.000 0.465 32 A N 3.742 126.637 122.820 0.125 0.000 2.586 32 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 32 A C -3.255 174.469 177.584 0.234 0.000 1.062 32 A CA -1.604 50.555 52.037 0.203 0.000 0.666 32 A CB 1.007 20.202 19.000 0.325 0.000 1.281 32 A HN 0.536 nan 8.150 nan 0.000 0.421 33 P HA 0.361 nan 4.420 nan 0.000 0.293 33 P C 0.829 178.147 177.300 0.030 0.000 1.300 33 P CA -0.351 62.783 63.100 0.057 0.000 0.792 33 P CB 0.816 32.467 31.700 -0.082 0.000 0.925 34 I N 2.952 123.522 120.570 0.000 0.000 2.707 34 I HA -0.272 3.898 4.170 -0.000 0.000 0.266 34 I C 0.982 176.997 176.117 -0.171 0.000 1.215 34 I CA 1.515 62.702 61.300 -0.189 0.000 1.442 34 I CB 0.122 38.097 38.000 -0.042 0.000 1.108 34 I HN 0.408 nan 8.210 nan 0.000 0.464 35 E N 0.254 120.433 120.200 -0.034 0.000 2.463 35 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 35 E C 0.867 177.494 176.600 0.046 0.000 1.041 35 E CA 0.464 56.880 56.400 0.026 0.000 0.879 35 E CB 0.455 30.237 29.700 0.136 0.000 0.997 35 E HN 0.478 nan 8.360 nan 0.000 0.478 36 A N 1.096 123.925 122.820 0.016 0.000 2.610 36 A HA 0.340 4.660 4.320 -0.000 0.000 0.290 36 A C 1.551 179.188 177.584 0.088 0.000 1.001 36 A CA -0.332 51.757 52.037 0.086 0.000 1.004 36 A CB -0.084 18.997 19.000 0.135 0.000 1.220 36 A HN 0.046 nan 8.150 nan 0.000 0.507 37 V N 0.587 120.468 119.914 -0.054 0.000 2.231 37 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 37 V C 2.208 178.345 176.094 0.071 0.000 1.058 37 V CA 2.559 64.824 62.300 -0.058 0.000 1.022 37 V CB -0.691 31.051 31.823 -0.136 0.000 0.640 37 V HN 0.621 nan 8.190 nan 0.000 0.445 38 D N -0.833 119.601 120.400 0.056 0.000 2.218 38 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 38 D C 1.879 178.230 176.300 0.085 0.000 1.007 38 D CA 1.890 55.925 54.000 0.057 0.000 0.879 38 D CB -0.258 40.575 40.800 0.055 0.000 0.918 38 D HN 0.505 nan 8.370 nan 0.000 0.449 39 F N 1.427 121.348 119.950 -0.047 0.000 2.098 39 F HA -0.160 4.367 4.527 -0.000 0.000 0.294 39 F C 2.370 178.164 175.800 -0.009 0.000 1.107 39 F CA 0.609 58.571 58.000 -0.063 0.000 1.234 39 F CB -0.606 38.363 39.000 -0.052 0.000 1.002 39 F HN -0.243 nan 8.300 nan 0.000 0.472 40 V N 1.237 121.233 119.914 0.137 0.000 2.236 40 V HA -0.434 3.686 4.120 -0.000 0.000 0.255 40 V C 2.527 178.526 176.094 -0.159 0.000 1.068 40 V CA 2.558 64.919 62.300 0.102 0.000 1.044 40 V CB -0.995 31.043 31.823 0.359 0.000 0.653 40 V HN 0.298 nan 8.190 nan 0.000 0.448 41 R N -0.752 119.689 120.500 -0.099 0.000 2.094 41 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 41 R C 2.338 178.472 176.300 -0.277 0.000 1.137 41 R CA 1.695 57.688 56.100 -0.178 0.000 0.943 41 R CB -0.705 29.553 30.300 -0.069 0.000 0.850 41 R HN 0.321 nan 8.270 nan 0.000 0.433 42 L N 1.377 122.448 121.223 -0.253 0.000 2.021 42 L HA -0.231 4.108 4.340 -0.000 0.000 0.215 42 L C 2.081 178.725 176.870 -0.377 0.000 1.074 42 L CA 1.812 56.478 54.840 -0.290 0.000 0.760 42 L CB -0.944 40.927 42.059 -0.314 0.000 0.889 42 L HN 0.272 nan 8.230 nan 0.000 0.433 43 L N -1.008 119.909 121.223 -0.510 0.000 1.961 43 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 43 L C 2.753 179.287 176.870 -0.560 0.000 1.072 43 L CA 1.390 55.950 54.840 -0.465 0.000 0.749 43 L CB -1.030 40.809 42.059 -0.366 0.000 0.889 43 L HN 0.288 nan 8.230 nan 0.000 0.432 44 A N 0.244 122.421 122.820 -1.072 0.000 1.893 44 A HA -0.403 3.917 4.320 -0.000 0.000 0.222 44 A C 2.211 179.418 177.584 -0.629 0.000 1.309 44 A CA 2.666 53.793 52.037 -1.516 0.000 0.681 44 A CB -1.128 17.043 19.000 -1.382 0.000 0.842 44 A HN 0.592 nan 8.150 nan 0.000 0.468 45 E N -0.780 119.216 120.200 -0.340 0.000 2.068 45 E HA -0.320 4.030 4.350 -0.000 0.000 0.207 45 E C 1.886 178.431 176.600 -0.092 0.000 1.032 45 E CA 1.945 58.277 56.400 -0.114 0.000 0.839 45 E CB -0.159 29.471 29.700 -0.116 0.000 0.758 45 E HN 0.458 nan 8.360 nan 0.000 0.457 46 K N -0.071 120.237 120.400 -0.154 0.000 2.148 46 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 46 K C 2.007 178.560 176.600 -0.080 0.000 1.050 46 K CA 0.935 57.161 56.287 -0.102 0.000 0.942 46 K CB -0.390 32.039 32.500 -0.119 0.000 0.724 46 K HN 0.285 nan 8.250 nan 0.000 0.446 47 A N 0.645 123.376 122.820 -0.148 0.000 1.858 47 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 47 A C 2.016 179.580 177.584 -0.035 0.000 1.190 47 A CA 1.355 53.337 52.037 -0.092 0.000 0.617 47 A CB -0.782 18.164 19.000 -0.090 0.000 0.827 47 A HN 0.210 nan 8.150 nan 0.000 0.443 48 Y N -0.366 119.932 120.300 -0.004 0.000 2.200 48 Y HA -0.078 4.471 4.550 -0.000 0.000 0.290 48 Y C 2.497 178.392 175.900 -0.009 0.000 1.137 48 Y CA 1.247 59.350 58.100 0.005 0.000 1.163 48 Y CB -0.498 37.953 38.460 -0.015 0.000 0.988 48 Y HN 0.216 nan 8.280 nan 0.000 0.518 49 R N 0.131 120.707 120.500 0.127 0.000 2.303 49 R HA -0.136 4.203 4.340 -0.000 0.000 0.225 49 R C 1.187 177.514 176.300 0.046 0.000 1.114 49 R CA 1.021 57.157 56.100 0.060 0.000 1.007 49 R CB -0.009 30.302 30.300 0.018 0.000 0.861 49 R HN 0.311 nan 8.270 nan 0.000 0.471 50 E N -1.577 118.654 120.200 0.052 0.000 2.476 50 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 50 E C 1.069 177.701 176.600 0.054 0.000 1.021 50 E CA 0.595 57.018 56.400 0.038 0.000 0.907 50 E CB 1.494 31.207 29.700 0.021 0.000 0.974 50 E HN 0.496 nan 8.360 nan 0.000 0.489 51 G N 0.927 109.779 108.800 0.087 0.000 2.480 51 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.193 51 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.193 51 G C 0.574 175.557 174.900 0.138 0.000 1.004 51 G CA -0.193 44.962 45.100 0.092 0.000 0.696 51 G HN 0.407 nan 8.290 nan 0.000 0.478 52 A N 1.082 123.997 122.820 0.158 0.000 2.600 52 A HA 0.438 4.758 4.320 -0.000 0.000 0.244 52 A C 1.641 179.439 177.584 0.357 0.000 1.016 52 A CA 1.775 53.927 52.037 0.191 0.000 0.778 52 A CB 0.114 19.153 19.000 0.064 0.000 0.920 52 A HN 1.770 nan 8.150 nan 0.000 0.513 53 S N 1.271 117.126 115.700 0.258 0.000 2.535 53 S HA 0.422 4.892 4.470 -0.000 0.000 0.214 53 S C 0.013 174.808 174.600 0.325 0.000 0.980 53 S CA 0.468 58.813 58.200 0.242 0.000 0.907 53 S CB -0.116 63.162 63.200 0.131 0.000 0.790 53 S HN 1.656 nan 8.310 nan 0.000 0.510 54 L N 0.082 121.552 121.223 0.412 0.000 3.111 54 L HA 0.478 4.818 4.340 -0.000 0.000 0.259 54 L C -2.220 174.769 176.870 0.199 0.000 0.946 54 L CA -0.608 54.461 54.840 0.382 0.000 1.119 54 L CB 0.884 43.058 42.059 0.192 0.000 1.698 54 L HN 0.191 nan 8.230 nan 0.000 0.540 55 F N 4.294 124.251 119.950 0.012 0.000 2.313 55 F HA 0.665 5.192 4.527 -0.000 0.000 0.369 55 F C 0.019 175.801 175.800 -0.031 0.000 1.109 55 F CA 0.032 57.935 58.000 -0.162 0.000 1.132 55 F CB 1.017 39.753 39.000 -0.440 0.000 1.291 55 F HN 0.546 nan 8.300 nan 0.000 0.496 56 T N 5.789 120.230 114.554 -0.189 0.000 2.758 56 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 56 T C -0.458 174.100 174.700 -0.237 0.000 0.981 56 T CA -0.664 61.369 62.100 -0.111 0.000 0.965 56 T CB 1.038 69.859 68.868 -0.079 0.000 0.927 56 T HN 0.395 nan 8.240 nan 0.000 0.448 57 V N 1.438 121.238 119.914 -0.191 0.000 2.628 57 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 57 V C -0.539 175.306 176.094 -0.414 0.000 1.045 57 V CA -1.104 61.005 62.300 -0.317 0.000 0.905 57 V CB 1.472 33.086 31.823 -0.348 0.000 0.997 57 V HN 0.856 nan 8.190 nan 0.000 0.436 58 I N 4.945 125.320 120.570 -0.325 0.000 2.390 58 I HA 0.408 4.578 4.170 -0.000 0.000 0.283 58 I C -0.985 175.027 176.117 -0.174 0.000 1.016 58 I CA -0.469 60.691 61.300 -0.233 0.000 1.151 58 I CB 1.178 39.110 38.000 -0.114 0.000 1.293 58 I HN 0.634 nan 8.210 nan 0.000 0.458 59 Y N 3.855 124.177 120.300 0.038 0.000 2.319 59 Y HA 0.452 5.002 4.550 -0.000 0.000 0.328 59 Y C 1.061 176.973 175.900 0.020 0.000 1.133 59 Y CA -0.860 57.262 58.100 0.037 0.000 1.265 59 Y CB 1.140 39.630 38.460 0.051 0.000 1.218 59 Y HN 0.516 nan 8.280 nan 0.000 0.508 60 G N 2.774 111.689 108.800 0.191 0.000 2.588 60 G HA2 0.279 4.239 3.960 -0.000 0.000 0.312 60 G HA3 0.279 4.239 3.960 -0.000 0.000 0.312 60 G C -1.358 173.585 174.900 0.071 0.000 1.257 60 G CA -0.541 44.613 45.100 0.091 0.000 0.994 60 G HN 0.518 nan 8.290 nan 0.000 0.498 61 D N 1.760 122.201 120.400 0.068 0.000 2.225 61 D HA 0.181 4.821 4.640 -0.000 0.000 0.248 61 D C 1.207 177.530 176.300 0.039 0.000 1.096 61 D CA -0.367 53.664 54.000 0.052 0.000 0.863 61 D CB 1.827 42.659 40.800 0.053 0.000 1.156 61 D HN 0.412 nan 8.370 nan 0.000 0.450 62 Q N 1.921 121.745 119.800 0.040 0.000 2.163 62 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 62 Q C 1.295 177.315 176.000 0.033 0.000 0.954 62 Q CA 0.408 56.231 55.803 0.034 0.000 0.851 62 Q CB 0.379 29.144 28.738 0.045 0.000 0.928 62 Q HN 0.516 nan 8.270 nan 0.000 0.459 63 E N 1.166 121.389 120.200 0.037 0.000 2.160 63 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 63 E C 1.903 178.519 176.600 0.026 0.000 0.991 63 E CA 0.836 57.253 56.400 0.029 0.000 0.810 63 E CB -0.020 29.697 29.700 0.027 0.000 0.742 63 E HN 0.374 nan 8.360 nan 0.000 0.466 64 L N -0.166 121.075 121.223 0.030 0.000 2.027 64 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 64 L C 2.499 179.384 176.870 0.026 0.000 1.074 64 L CA 1.316 56.175 54.840 0.030 0.000 0.745 64 L CB -0.381 41.700 42.059 0.037 0.000 0.898 64 L HN 0.071 nan 8.230 nan 0.000 0.433 65 A N -0.337 122.498 122.820 0.024 0.000 1.929 65 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 65 A C 2.317 179.912 177.584 0.018 0.000 1.176 65 A CA 1.461 53.510 52.037 0.020 0.000 0.628 65 A CB -0.486 18.524 19.000 0.017 0.000 0.816 65 A HN 0.310 nan 8.150 nan 0.000 0.444 66 R N 0.092 120.603 120.500 0.018 0.000 2.091 66 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 66 R C 1.955 178.263 176.300 0.014 0.000 1.136 66 R CA 2.048 58.158 56.100 0.016 0.000 0.959 66 R CB -0.223 30.088 30.300 0.017 0.000 0.856 66 R HN 0.472 nan 8.270 nan 0.000 0.437 67 K N -0.467 119.942 120.400 0.016 0.000 2.288 67 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 67 K C 2.081 178.690 176.600 0.015 0.000 1.048 67 K CA 0.707 57.003 56.287 0.014 0.000 0.956 67 K CB 0.017 32.526 32.500 0.016 0.000 0.746 67 K HN 0.164 nan 8.250 nan 0.000 0.461 68 R N 1.334 121.844 120.500 0.017 0.000 2.070 68 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 68 R C 2.148 178.456 176.300 0.014 0.000 1.147 68 R CA 1.196 57.306 56.100 0.017 0.000 0.924 68 R CB -0.417 29.894 30.300 0.020 0.000 0.827 68 R HN 0.050 nan 8.270 nan 0.000 0.431 69 L N 0.666 121.897 121.223 0.013 0.000 2.051 69 L HA -0.222 4.117 4.340 -0.000 0.000 0.214 69 L C 2.676 179.551 176.870 0.009 0.000 1.076 69 L CA 1.668 56.514 54.840 0.010 0.000 0.758 69 L CB -0.566 41.498 42.059 0.009 0.000 0.890 69 L HN 0.415 nan 8.230 nan 0.000 0.433 70 A N -1.081 121.744 122.820 0.009 0.000 2.119 70 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 70 A C 2.064 179.653 177.584 0.007 0.000 1.152 70 A CA 1.020 53.061 52.037 0.007 0.000 0.708 70 A CB -0.119 18.885 19.000 0.006 0.000 0.805 70 A HN 0.433 nan 8.150 nan 0.000 0.460 71 L N -2.101 119.127 121.223 0.009 0.000 2.766 71 L HA 0.332 4.672 4.340 -0.000 0.000 0.241 71 L C 1.255 178.130 176.870 0.010 0.000 1.080 71 L CA 0.141 54.987 54.840 0.009 0.000 0.909 71 L CB -0.000 42.064 42.059 0.009 0.000 1.277 71 L HN 0.245 nan 8.230 nan 0.000 0.510 72 A N 2.007 124.834 122.820 0.011 0.000 2.466 72 A HA 0.380 4.700 4.320 -0.000 0.000 0.238 72 A C -2.126 175.464 177.584 0.011 0.000 1.074 72 A CA -0.607 51.438 52.037 0.013 0.000 0.774 72 A CB -0.658 18.351 19.000 0.015 0.000 1.015 72 A HN 0.003 nan 8.150 nan 0.000 0.498 73 P HA 0.219 nan 4.420 nan 0.000 0.279 73 P C -0.335 176.971 177.300 0.010 0.000 1.239 73 P CA -0.268 62.837 63.100 0.009 0.000 0.789 73 P CB 0.793 32.498 31.700 0.009 0.000 0.933 74 E N 1.055 121.260 120.200 0.008 0.000 2.428 74 E HA -0.060 4.290 4.350 -0.000 0.000 0.257 74 E C 0.272 176.877 176.600 0.009 0.000 1.197 74 E CA 0.041 56.446 56.400 0.008 0.000 0.974 74 E CB 0.058 29.761 29.700 0.006 0.000 0.976 74 E HN 0.468 nan 8.360 nan 0.000 0.463 75 E N -1.079 119.126 120.200 0.009 0.000 3.065 75 E HA -0.282 4.068 4.350 -0.000 0.000 0.277 75 E C 0.600 177.207 176.600 0.012 0.000 1.008 75 E CA 0.455 56.861 56.400 0.010 0.000 0.864 75 E CB -1.139 28.566 29.700 0.008 0.000 1.439 75 E HN 0.748 nan 8.360 nan 0.000 0.445 76 G N -1.078 107.730 108.800 0.014 0.000 2.801 76 G HA2 0.203 4.163 3.960 -0.000 0.000 0.213 76 G HA3 0.203 4.163 3.960 -0.000 0.000 0.213 76 G C 0.977 175.889 174.900 0.021 0.000 1.052 76 G CA -0.189 44.922 45.100 0.017 0.000 0.868 76 G HN 0.046 nan 8.290 nan 0.000 0.589 77 L N 1.413 122.648 121.223 0.019 0.000 2.275 77 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 77 L C 1.500 178.384 176.870 0.024 0.000 1.119 77 L CA 1.067 55.919 54.840 0.021 0.000 0.790 77 L CB -0.445 41.624 42.059 0.017 0.000 0.919 77 L HN 0.042 nan 8.230 nan 0.000 0.443 78 D N -0.488 119.926 120.400 0.023 0.000 2.420 78 D HA -0.109 4.531 4.640 -0.000 0.000 0.233 78 D C 0.653 176.973 176.300 0.033 0.000 1.017 78 D CA 0.729 54.744 54.000 0.025 0.000 0.951 78 D CB -0.079 40.733 40.800 0.021 0.000 0.877 78 D HN 0.070 nan 8.370 nan 0.000 0.528 79 K N 0.704 121.127 120.400 0.038 0.000 2.174 79 K HA 0.655 4.975 4.320 -0.000 0.000 0.275 79 K C -0.345 176.287 176.600 0.053 0.000 1.015 79 K CA -0.433 55.883 56.287 0.049 0.000 0.933 79 K CB 1.784 34.316 32.500 0.053 0.000 1.025 79 K HN -0.019 nan 8.250 nan 0.000 0.463 80 A N 3.544 126.400 122.820 0.060 0.000 2.498 80 A HA 0.568 4.888 4.320 -0.000 0.000 0.298 80 A C -2.497 175.075 177.584 -0.019 0.000 1.075 80 A CA -1.414 50.656 52.037 0.055 0.000 0.714 80 A CB 1.338 20.394 19.000 0.093 0.000 1.299 80 A HN 0.375 nan 8.150 nan 0.000 0.407 81 P HA 0.282 nan 4.420 nan 0.000 0.225 81 P C 0.961 177.760 177.300 -0.835 0.000 1.768 81 P CA 0.523 63.192 63.100 -0.718 0.000 0.943 81 P CB 0.339 31.416 31.700 -1.039 0.000 1.936 82 A N 1.818 124.453 122.820 -0.308 0.000 1.849 82 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 82 A C 1.998 179.462 177.584 -0.200 0.000 1.202 82 A CA 1.702 53.678 52.037 -0.102 0.000 0.629 82 A CB -1.808 17.224 19.000 0.053 0.000 0.834 82 A HN 0.527 nan 8.150 nan 0.000 0.447 83 W N -0.085 121.176 121.300 -0.065 0.000 2.302 83 W HA -0.260 4.399 4.660 -0.000 0.000 0.320 83 W C 1.694 178.146 176.519 -0.112 0.000 1.241 83 W CA 1.458 58.757 57.345 -0.076 0.000 1.264 83 W CB -1.659 27.755 29.460 -0.077 0.000 1.154 83 W HN 0.332 nan 8.180 nan 0.000 0.483 84 L N 0.958 121.510 121.223 -1.120 0.000 1.970 84 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 84 L C 2.853 179.443 176.870 -0.468 0.000 1.071 84 L CA 2.188 56.454 54.840 -0.957 0.000 0.751 84 L CB -1.478 39.602 42.059 -1.632 0.000 0.889 84 L HN 0.020 nan 8.230 nan 0.000 0.432 85 Y N 0.031 120.123 120.300 -0.348 0.000 2.097 85 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 85 Y C 2.589 178.376 175.900 -0.189 0.000 1.152 85 Y CA 1.431 59.428 58.100 -0.172 0.000 1.136 85 Y CB -0.456 37.977 38.460 -0.046 0.000 0.975 85 Y HN 0.302 nan 8.280 nan 0.000 0.498 86 E N -0.114 120.089 120.200 0.005 0.000 2.219 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 86 E C 2.335 178.893 176.600 -0.070 0.000 0.998 86 E CA 0.799 57.179 56.400 -0.033 0.000 0.818 86 E CB -0.365 29.335 29.700 0.000 0.000 0.741 86 E HN 0.614 nan 8.360 nan 0.000 0.477 87 G N 0.934 109.687 108.800 -0.079 0.000 2.395 87 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 87 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 87 G C 1.548 176.324 174.900 -0.206 0.000 1.177 87 G CA 0.258 45.304 45.100 -0.090 0.000 0.794 87 G HN 0.074 nan 8.290 nan 0.000 0.532 88 M N 1.053 120.482 119.600 -0.284 0.000 2.202 88 M HA -0.039 4.440 4.480 -0.000 0.000 0.262 88 M C 2.954 178.698 176.300 -0.927 0.000 1.063 88 M CA 1.260 56.202 55.300 -0.596 0.000 1.097 88 M CB -0.357 31.954 32.600 -0.481 0.000 1.382 88 M HN 0.319 nan 8.290 nan 0.000 0.413 89 A N 0.979 123.505 122.820 -0.490 0.000 1.828 89 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 89 A C 2.188 179.649 177.584 -0.205 0.000 1.203 89 A CA 1.464 53.318 52.037 -0.304 0.000 0.614 89 A CB -0.604 18.302 19.000 -0.156 0.000 0.844 89 A HN 0.332 nan 8.150 nan 0.000 0.445 90 R N -0.271 120.141 120.500 -0.148 0.000 2.159 90 R HA -0.261 4.079 4.340 -0.000 0.000 0.249 90 R C 2.405 178.663 176.300 -0.070 0.000 1.136 90 R CA 1.805 57.858 56.100 -0.078 0.000 0.951 90 R CB -1.672 28.590 30.300 -0.062 0.000 0.876 90 R HN 0.585 nan 8.270 nan 0.000 0.440 91 A N 0.853 123.584 122.820 -0.148 0.000 1.903 91 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 91 A C 2.349 179.968 177.584 0.060 0.000 1.191 91 A CA 1.732 53.711 52.037 -0.096 0.000 0.638 91 A CB -0.928 17.949 19.000 -0.204 0.000 0.823 91 A HN 0.349 nan 8.150 nan 0.000 0.451 92 F N -0.699 119.234 119.950 -0.028 0.000 2.075 92 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 92 F C 2.784 178.576 175.800 -0.014 0.000 1.113 92 F CA 1.260 59.242 58.000 -0.028 0.000 1.218 92 F CB -0.290 38.669 39.000 -0.069 0.000 0.984 92 F HN 0.137 nan 8.300 nan 0.000 0.472 93 R N 0.474 121.082 120.500 0.179 0.000 2.127 93 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 93 R C 1.589 177.934 176.300 0.075 0.000 1.134 93 R CA 1.427 57.584 56.100 0.096 0.000 0.975 93 R CB -0.455 29.875 30.300 0.051 0.000 0.865 93 R HN 0.422 nan 8.270 nan 0.000 0.447 94 E N -0.823 119.419 120.200 0.070 0.000 2.511 94 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 94 E C 0.804 177.443 176.600 0.066 0.000 1.066 94 E CA 0.401 56.834 56.400 0.054 0.000 0.871 94 E CB 0.518 30.240 29.700 0.036 0.000 0.863 94 E HN 0.589 nan 8.360 nan 0.000 0.520 95 G N 0.658 109.513 108.800 0.092 0.000 2.229 95 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.189 95 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.189 95 G C 0.347 175.309 174.900 0.104 0.000 1.000 95 G CA -0.224 44.928 45.100 0.088 0.000 0.663 95 G HN 0.383 nan 8.290 nan 0.000 0.493 96 A N 0.831 123.735 122.820 0.141 0.000 2.491 96 A HA 0.794 5.114 4.320 -0.000 0.000 0.261 96 A C 1.138 178.830 177.584 0.180 0.000 1.101 96 A CA 1.184 53.316 52.037 0.158 0.000 0.772 96 A CB 0.154 19.257 19.000 0.172 0.000 1.043 96 A HN 2.076 nan 8.150 nan 0.000 0.501 97 A N 2.916 125.796 122.820 0.100 0.000 2.409 97 A HA 0.520 4.840 4.320 -0.000 0.000 0.246 97 A C 0.848 178.461 177.584 0.048 0.000 1.099 97 A CA -0.045 52.027 52.037 0.058 0.000 0.789 97 A CB 0.181 19.206 19.000 0.042 0.000 1.053 97 A HN 0.901 nan 8.150 nan 0.000 0.503 98 R N 1.203 121.701 120.500 -0.004 0.000 2.625 98 R HA 0.340 4.680 4.340 -0.000 0.000 0.286 98 R C -1.808 174.533 176.300 0.068 0.000 1.406 98 R CA -0.499 55.590 56.100 -0.018 0.000 1.052 98 R CB 0.532 30.587 30.300 -0.407 0.000 1.203 98 R HN 0.684 nan 8.270 nan 0.000 0.502 99 L N 2.625 123.870 121.223 0.037 0.000 2.439 99 L HA 0.770 5.110 4.340 -0.000 0.000 0.259 99 L C -0.949 175.973 176.870 0.087 0.000 1.129 99 L CA 0.114 54.996 54.840 0.071 0.000 0.803 99 L CB 1.573 43.651 42.059 0.033 0.000 1.161 99 L HN 0.714 nan 8.230 nan 0.000 0.462 100 A N 3.311 126.209 122.820 0.131 0.000 2.500 100 A HA 0.567 4.887 4.320 -0.000 0.000 0.288 100 A C -1.496 176.178 177.584 0.149 0.000 1.045 100 A CA -0.533 51.580 52.037 0.126 0.000 0.830 100 A CB 0.675 19.749 19.000 0.124 0.000 1.337 100 A HN 0.438 nan 8.150 nan 0.000 0.400 101 V N 2.945 122.952 119.914 0.154 0.000 2.498 101 V HA 0.611 4.731 4.120 -0.000 0.000 0.279 101 V C 0.736 176.865 176.094 0.059 0.000 1.048 101 V CA 0.458 62.860 62.300 0.170 0.000 0.967 101 V CB 1.303 33.280 31.823 0.257 0.000 0.988 101 V HN 1.156 nan 8.190 nan 0.000 0.473 102 S N 2.867 118.566 115.700 -0.002 0.000 2.600 102 S HA 0.944 5.413 4.470 -0.000 0.000 0.300 102 S C -0.110 174.278 174.600 -0.354 0.000 1.087 102 S CA -0.168 57.959 58.200 -0.123 0.000 0.965 102 S CB 2.143 65.314 63.200 -0.049 0.000 1.089 102 S HN 1.864 nan 8.310 nan 0.000 0.496 103 G N 0.451 108.936 108.800 -0.524 0.000 2.246 103 G HA2 0.305 4.264 3.960 -0.000 0.000 0.196 103 G HA3 0.305 4.264 3.960 -0.000 0.000 0.196 103 G C -0.649 173.745 174.900 -0.842 0.000 2.264 103 G CA -0.193 44.298 45.100 -1.015 0.000 1.089 103 G HN 0.952 nan 8.290 nan 0.000 0.599 104 S N 0.159 115.487 115.700 -0.620 0.000 2.664 104 S HA 0.689 5.159 4.470 -0.000 0.000 0.304 104 S C -0.577 173.979 174.600 -0.073 0.000 1.099 104 S CA -0.438 57.510 58.200 -0.420 0.000 1.003 104 S CB 1.901 64.979 63.200 -0.202 0.000 1.092 104 S HN 0.680 nan 8.310 nan 0.000 0.525 105 D N 2.405 122.871 120.400 0.110 0.000 2.380 105 D HA 0.382 5.022 4.640 -0.000 0.000 0.230 105 D C -1.011 175.366 176.300 0.129 0.000 1.154 105 D CA -2.169 51.982 54.000 0.252 0.000 0.859 105 D CB 1.359 42.337 40.800 0.296 0.000 1.045 105 D HN 0.242 nan 8.370 nan 0.000 0.495 106 P HA -0.194 nan 4.420 nan 0.000 0.216 106 P C 0.163 177.475 177.300 0.020 0.000 1.153 106 P CA 1.066 64.207 63.100 0.068 0.000 0.858 106 P CB 0.182 31.909 31.700 0.044 0.000 0.789 107 K N -0.191 120.202 120.400 -0.012 0.000 2.911 107 K HA 0.324 4.644 4.320 -0.000 0.000 0.239 107 K C 1.430 178.032 176.600 0.002 0.000 1.090 107 K CA -0.059 56.215 56.287 -0.022 0.000 1.225 107 K CB -0.095 32.369 32.500 -0.060 0.000 1.087 107 K HN 0.073 nan 8.250 nan 0.000 0.464 108 A N 0.354 123.188 122.820 0.024 0.000 1.956 108 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 108 A C 1.530 179.124 177.584 0.018 0.000 1.188 108 A CA 0.466 52.521 52.037 0.030 0.000 0.675 108 A CB 0.072 19.104 19.000 0.052 0.000 0.845 108 A HN 0.314 nan 8.150 nan 0.000 0.455 109 L N 0.472 121.704 121.223 0.014 0.000 2.653 109 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 109 L C 0.735 177.607 176.870 0.003 0.000 1.169 109 L CA -0.148 54.697 54.840 0.009 0.000 0.951 109 L CB -0.035 42.030 42.059 0.010 0.000 1.181 109 L HN 0.411 nan 8.230 nan 0.000 0.460 110 E N 0.678 120.878 120.200 -0.000 0.000 2.373 110 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 110 E C 0.988 177.585 176.600 -0.006 0.000 1.032 110 E CA 0.665 57.061 56.400 -0.007 0.000 0.889 110 E CB 0.697 30.389 29.700 -0.014 0.000 0.984 110 E HN 0.284 nan 8.360 nan 0.000 0.425 111 G N 3.575 112.371 108.800 -0.007 0.000 2.141 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 111 G C -0.174 174.724 174.900 -0.004 0.000 0.982 111 G CA 0.269 45.365 45.100 -0.006 0.000 0.662 111 G HN 0.424 nan 8.290 nan 0.000 0.527 112 L N 1.199 122.421 121.223 -0.003 0.000 2.365 112 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 112 L C -1.845 175.024 176.870 -0.002 0.000 1.000 112 L CA -2.492 52.348 54.840 -0.001 0.000 0.819 112 L CB 2.093 44.153 42.059 0.002 0.000 1.284 112 L HN -0.120 nan 8.230 nan 0.000 0.418 113 P HA 0.023 nan 4.420 nan 0.000 0.254 113 P C -2.304 174.995 177.300 -0.002 0.000 1.186 113 P CA -0.824 62.274 63.100 -0.003 0.000 0.868 113 P CB 0.215 31.913 31.700 -0.002 0.000 0.856 114 P HA -0.160 nan 4.420 nan 0.000 0.222 114 P C 1.512 178.809 177.300 -0.005 0.000 1.142 114 P CA 1.161 64.258 63.100 -0.005 0.000 0.788 114 P CB 0.117 31.813 31.700 -0.008 0.000 0.767 115 E N -0.122 120.075 120.200 -0.005 0.000 2.077 115 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 115 E C 1.744 178.343 176.600 -0.002 0.000 0.989 115 E CA 1.190 57.587 56.400 -0.004 0.000 0.800 115 E CB -0.038 29.660 29.700 -0.004 0.000 0.746 115 E HN 0.231 nan 8.360 nan 0.000 0.452 116 K N -0.106 120.293 120.400 -0.000 0.000 1.991 116 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 116 K C 2.150 178.752 176.600 0.003 0.000 1.045 116 K CA 1.240 57.529 56.287 0.002 0.000 0.937 116 K CB -0.195 32.307 32.500 0.003 0.000 0.720 116 K HN -0.014 nan 8.250 nan 0.000 0.438 117 V N 1.468 121.383 119.914 0.002 0.000 2.363 117 V HA -0.299 3.821 4.120 -0.000 0.000 0.254 117 V C 2.324 178.419 176.094 0.002 0.000 1.074 117 V CA 2.254 64.555 62.300 0.003 0.000 1.069 117 V CB -1.305 30.519 31.823 0.002 0.000 0.659 117 V HN 0.567 nan 8.190 nan 0.000 0.455 118 G N -0.785 108.015 108.800 -0.000 0.000 2.404 118 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 118 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 118 G C 1.641 176.542 174.900 0.002 0.000 1.189 118 G CA 0.728 45.827 45.100 -0.001 0.000 0.789 118 G HN 0.419 nan 8.290 nan 0.000 0.533 119 R N 0.411 120.912 120.500 0.003 0.000 2.185 119 R HA -0.111 4.229 4.340 -0.000 0.000 0.247 119 R C 2.621 178.927 176.300 0.009 0.000 1.159 119 R CA 1.520 57.623 56.100 0.006 0.000 0.988 119 R CB -0.177 30.126 30.300 0.006 0.000 0.871 119 R HN 0.375 nan 8.270 nan 0.000 0.458 120 A N -0.598 122.227 122.820 0.009 0.000 1.911 120 A HA -0.078 4.241 4.320 -0.000 0.000 0.212 120 A C 1.926 179.517 177.584 0.010 0.000 1.189 120 A CA 0.630 52.674 52.037 0.012 0.000 0.639 120 A CB -0.244 18.763 19.000 0.012 0.000 0.839 120 A HN 0.380 nan 8.150 nan 0.000 0.449 121 Q N -0.081 119.721 119.800 0.003 0.000 2.172 121 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 121 Q C 1.678 177.676 176.000 -0.003 0.000 0.964 121 Q CA 1.157 56.957 55.803 -0.005 0.000 0.855 121 Q CB -0.042 28.691 28.738 -0.010 0.000 0.918 121 Q HN 0.622 nan 8.270 nan 0.000 0.444 122 K N -0.427 119.974 120.400 0.002 0.000 2.280 122 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 122 K C 1.743 178.349 176.600 0.009 0.000 1.047 122 K CA 0.963 57.252 56.287 0.004 0.000 0.942 122 K CB 0.078 32.581 32.500 0.004 0.000 0.739 122 K HN 0.158 nan 8.250 nan 0.000 0.457 123 A N 0.900 123.729 122.820 0.015 0.000 1.984 123 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 123 A C 1.810 179.415 177.584 0.036 0.000 1.173 123 A CA 0.928 52.980 52.037 0.025 0.000 0.673 123 A CB -0.338 18.679 19.000 0.029 0.000 0.830 123 A HN 0.224 nan 8.150 nan 0.000 0.453 124 N N 0.772 119.489 118.700 0.029 0.000 2.039 124 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 124 N C 1.801 177.308 175.510 -0.004 0.000 1.044 124 N CA 2.014 55.086 53.050 0.037 0.000 0.847 124 N CB -0.344 38.142 38.487 -0.002 0.000 1.030 124 N HN 0.309 nan 8.380 nan 0.000 0.422 125 A N 0.378 123.185 122.820 -0.022 0.000 2.032 125 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 125 A C 2.182 179.771 177.584 0.008 0.000 1.165 125 A CA 1.351 53.384 52.037 -0.005 0.000 0.645 125 A CB -0.572 18.427 19.000 -0.001 0.000 0.807 125 A HN 0.352 nan 8.150 nan 0.000 0.453 126 R N -1.094 119.414 120.500 0.013 0.000 2.115 126 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 126 R C 2.286 178.599 176.300 0.021 0.000 1.111 126 R CA 1.169 57.277 56.100 0.013 0.000 0.976 126 R CB -0.227 30.085 30.300 0.019 0.000 0.870 126 R HN 0.539 nan 8.270 nan 0.000 0.445 127 A N -0.752 122.101 122.820 0.056 0.000 1.997 127 A HA -0.086 4.234 4.320 -0.000 0.000 0.212 127 A C 1.703 179.336 177.584 0.081 0.000 1.178 127 A CA 0.271 52.367 52.037 0.098 0.000 0.698 127 A CB -0.365 18.748 19.000 0.189 0.000 0.842 127 A HN 0.373 nan 8.150 nan 0.000 0.458 128 Y N 1.138 121.308 120.300 -0.217 0.000 2.352 128 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 128 Y C 2.114 177.866 175.900 -0.246 0.000 1.136 128 Y CA 1.658 59.478 58.100 -0.466 0.000 1.227 128 Y CB -0.294 37.704 38.460 -0.771 0.000 0.991 128 Y HN 0.356 nan 8.280 nan 0.000 0.545 129 K N 0.564 120.846 120.400 -0.197 0.000 2.044 129 K HA -0.258 4.062 4.320 -0.000 0.000 0.224 129 K C -0.702 175.722 176.600 -0.294 0.000 1.056 129 K CA 2.576 58.729 56.287 -0.222 0.000 0.962 129 K CB -1.339 31.095 32.500 -0.109 0.000 0.730 129 K HN 0.257 nan 8.250 nan 0.000 0.453 130 P HA -0.185 nan 4.420 nan 0.000 0.220 130 P C 0.830 177.976 177.300 -0.257 0.000 1.144 130 P CA 1.986 64.972 63.100 -0.190 0.000 0.800 130 P CB -0.030 31.599 31.700 -0.119 0.000 0.772 131 A N 0.263 122.822 122.820 -0.434 0.000 1.835 131 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 131 A C 2.263 179.534 177.584 -0.522 0.000 1.210 131 A CA 1.274 53.029 52.037 -0.471 0.000 0.605 131 A CB -1.668 16.866 19.000 -0.777 0.000 0.860 131 A HN 0.163 nan 8.150 nan 0.000 0.447 132 L N 0.306 121.001 121.223 -0.880 0.000 2.011 132 L HA -0.307 4.033 4.340 -0.000 0.000 0.225 132 L C 2.219 178.842 176.870 -0.411 0.000 1.084 132 L CA 2.878 57.366 54.840 -0.587 0.000 0.791 132 L CB -0.848 40.956 42.059 -0.426 0.000 0.898 132 L HN 0.594 nan 8.230 nan 0.000 0.440 133 E N -0.863 119.146 120.200 -0.317 0.000 2.086 133 E HA -0.319 4.031 4.350 -0.000 0.000 0.200 133 E C 2.094 178.561 176.600 -0.222 0.000 1.012 133 E CA 1.422 57.685 56.400 -0.229 0.000 0.812 133 E CB -0.366 29.235 29.700 -0.165 0.000 0.743 133 E HN 0.721 nan 8.360 nan 0.000 0.453 134 A N 0.484 123.186 122.820 -0.196 0.000 1.972 134 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 134 A C 2.047 179.457 177.584 -0.290 0.000 1.169 134 A CA 1.177 53.136 52.037 -0.130 0.000 0.635 134 A CB -0.357 18.678 19.000 0.057 0.000 0.810 134 A HN 0.189 nan 8.150 nan 0.000 0.446 135 I N -1.608 118.659 120.570 -0.505 0.000 2.628 135 I HA -0.106 4.064 4.170 -0.000 0.000 0.255 135 I C 2.472 178.045 176.117 -0.907 0.000 1.119 135 I CA 1.222 61.957 61.300 -0.942 0.000 1.448 135 I CB -0.650 36.594 38.000 -1.260 0.000 1.133 135 I HN 0.175 nan 8.210 nan 0.000 0.438 136 T N 0.075 114.241 114.554 -0.648 0.000 2.635 136 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 136 T C 1.034 175.471 174.700 -0.439 0.000 1.040 136 T CA 1.236 63.023 62.100 -0.521 0.000 1.156 136 T CB -0.286 68.372 68.868 -0.350 0.000 0.863 136 T HN 0.278 nan 8.240 nan 0.000 0.430 137 E N 1.093 121.129 120.200 -0.274 0.000 1.893 137 E HA 0.156 4.506 4.350 -0.000 0.000 0.269 137 E C -0.985 175.595 176.600 -0.035 0.000 1.129 137 E CA -0.481 55.872 56.400 -0.077 0.000 0.904 137 E CB -0.240 29.433 29.700 -0.045 0.000 1.077 137 E HN 0.337 nan 8.360 nan 0.000 0.407 138 F N 3.609 123.626 119.950 0.111 0.000 2.355 138 F HA -0.160 4.367 4.527 -0.000 0.000 0.365 138 F C 1.581 177.438 175.800 0.095 0.000 1.075 138 F CA 0.161 58.267 58.000 0.175 0.000 0.959 138 F CB -0.071 39.029 39.000 0.167 0.000 0.913 138 F HN 0.340 nan 8.300 nan 0.000 0.539 139 V N -0.939 119.080 119.914 0.175 0.000 2.908 139 V HA 0.181 4.301 4.120 -0.000 0.000 0.240 139 V C 0.756 176.926 176.094 0.127 0.000 1.117 139 V CA 0.837 63.209 62.300 0.119 0.000 1.133 139 V CB 0.107 31.967 31.823 0.061 0.000 0.857 139 V HN 0.539 nan 8.190 nan 0.000 0.478 140 T N 1.301 115.929 114.554 0.123 0.000 2.940 140 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 140 T C -0.440 174.386 174.700 0.210 0.000 1.045 140 T CA -0.533 61.636 62.100 0.116 0.000 1.018 140 T CB 1.342 70.231 68.868 0.034 0.000 1.151 140 T HN 0.581 nan 8.240 nan 0.000 0.529 141 N N 1.885 120.670 118.700 0.141 0.000 2.401 141 N HA 0.155 4.895 4.740 -0.000 0.000 0.255 141 N C -0.437 175.155 175.510 0.136 0.000 1.110 141 N CA -0.753 52.364 53.050 0.112 0.000 0.949 141 N CB 0.566 39.078 38.487 0.041 0.000 1.110 141 N HN 0.891 nan 8.380 nan 0.000 0.490 142 W N 1.274 122.568 121.300 -0.009 0.000 2.820 142 W HA 0.723 5.383 4.660 -0.000 0.000 0.350 142 W C -1.169 175.359 176.519 0.014 0.000 1.116 142 W CA -0.883 56.424 57.345 -0.063 0.000 1.146 142 W CB 0.500 29.850 29.460 -0.183 0.000 1.433 142 W HN 0.231 nan 8.180 nan 0.000 0.561 143 T N 1.320 116.002 114.554 0.213 0.000 2.681 143 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 143 T C -1.122 173.724 174.700 0.243 0.000 1.157 143 T CA -0.756 61.389 62.100 0.075 0.000 1.025 143 T CB 2.115 70.994 68.868 0.018 0.000 1.441 143 T HN 0.372 nan 8.240 nan 0.000 0.504 144 I N 1.752 122.432 120.570 0.183 0.000 2.563 144 I HA 0.353 4.523 4.170 -0.000 0.000 0.281 144 I C -1.037 175.195 176.117 0.192 0.000 1.110 144 I CA -0.629 60.799 61.300 0.214 0.000 1.073 144 I CB 1.608 39.762 38.000 0.258 0.000 1.215 144 I HN 0.249 nan 8.210 nan 0.000 0.460 145 V N 7.818 127.853 119.914 0.202 0.000 2.713 145 V HA 0.656 4.776 4.120 -0.000 0.000 0.307 145 V C -2.365 173.862 176.094 0.220 0.000 1.052 145 V CA -1.463 60.983 62.300 0.242 0.000 0.967 145 V CB 2.104 34.118 31.823 0.317 0.000 1.019 145 V HN 0.523 nan 8.190 nan 0.000 0.459 146 P HA 0.563 nan 4.420 nan 0.000 0.327 146 P C -1.643 175.590 177.300 -0.112 0.000 1.559 146 P CA -0.584 62.507 63.100 -0.015 0.000 1.277 146 P CB 2.420 34.089 31.700 -0.051 0.000 1.665 147 F N 1.940 121.645 119.950 -0.409 0.000 2.613 147 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 147 F C 0.141 175.750 175.800 -0.319 0.000 1.075 147 F CA -0.376 57.351 58.000 -0.456 0.000 0.945 147 F CB 2.084 40.539 39.000 -0.908 0.000 1.310 147 F HN 0.589 nan 8.300 nan 0.000 0.467 148 A N 2.284 124.809 122.820 -0.492 0.000 2.749 148 A HA 0.162 4.481 4.320 -0.000 0.000 0.279 148 A C -1.010 176.665 177.584 0.152 0.000 1.470 148 A CA 1.516 53.520 52.037 -0.055 0.000 1.404 148 A CB -0.587 18.455 19.000 0.069 0.000 1.152 148 A HN 1.310 nan 8.150 nan 0.000 0.551 149 H N -1.761 117.345 119.070 0.060 0.000 3.069 149 H HA 0.354 4.910 4.556 -0.000 0.000 0.294 149 H C -2.855 172.526 175.328 0.089 0.000 1.144 149 H CA -0.554 55.512 56.048 0.029 0.000 1.579 149 H CB 0.847 30.543 29.762 -0.110 0.000 2.174 149 H HN 0.218 nan 8.280 nan 0.000 0.456 150 P HA 0.099 nan 4.420 nan 0.000 0.261 150 P C 0.701 177.866 177.300 -0.225 0.000 1.297 150 P CA 1.579 64.545 63.100 -0.223 0.000 0.757 150 P CB 0.056 31.627 31.700 -0.215 0.000 1.149 151 G N -3.948 104.715 108.800 -0.228 0.000 3.441 151 G HA2 0.021 3.981 3.960 -0.000 0.000 0.263 151 G HA3 0.021 3.981 3.960 -0.000 0.000 0.263 151 G C 0.442 175.539 174.900 0.329 0.000 1.014 151 G CA -0.096 45.040 45.100 0.060 0.000 0.833 151 G HN 0.174 nan 8.290 nan 0.000 0.514 152 W N 0.202 121.536 121.300 0.058 0.000 3.875 152 W HA 0.433 5.093 4.660 -0.000 0.000 0.221 152 W C 2.318 178.882 176.519 0.075 0.000 0.947 152 W CA 0.913 58.307 57.345 0.080 0.000 2.039 152 W CB -0.085 29.437 29.460 0.103 0.000 0.954 152 W HN 0.080 nan 8.180 nan 0.000 0.792 153 A N 0.300 123.310 122.820 0.316 0.000 2.070 153 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 153 A C 1.912 179.573 177.584 0.128 0.000 1.159 153 A CA 1.551 53.706 52.037 0.196 0.000 0.656 153 A CB -0.571 18.461 19.000 0.055 0.000 0.800 153 A HN 0.285 nan 8.150 nan 0.000 0.453 154 R N -1.397 119.150 120.500 0.078 0.000 2.297 154 R HA 0.196 4.536 4.340 -0.000 0.000 0.197 154 R C 1.657 177.947 176.300 -0.017 0.000 0.943 154 R CA 0.783 56.892 56.100 0.016 0.000 1.038 154 R CB -0.013 30.275 30.300 -0.021 0.000 0.957 154 R HN 0.501 nan 8.270 nan 0.000 0.484 155 A N -0.792 122.011 122.820 -0.027 0.000 2.026 155 A HA 0.106 4.426 4.320 -0.000 0.000 0.201 155 A C 1.814 179.309 177.584 -0.148 0.000 1.318 155 A CA -0.110 51.819 52.037 -0.180 0.000 0.857 155 A CB 0.156 18.948 19.000 -0.346 0.000 0.939 155 A HN 0.078 nan 8.150 nan 0.000 0.476 156 V N -0.364 119.484 119.914 -0.109 0.000 2.261 156 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 156 V C 0.528 176.396 176.094 -0.376 0.000 1.047 156 V CA 1.280 63.409 62.300 -0.284 0.000 1.015 156 V CB -0.667 30.915 31.823 -0.403 0.000 0.642 156 V HN 0.431 nan 8.190 nan 0.000 0.446 157 F N -0.130 119.754 119.950 -0.111 0.000 2.426 157 F HA 0.451 4.978 4.527 -0.000 0.000 0.348 157 F C -2.191 173.560 175.800 -0.081 0.000 1.124 157 F CA -2.354 55.591 58.000 -0.092 0.000 1.008 157 F CB 0.965 39.911 39.000 -0.090 0.000 1.139 157 F HN -0.030 nan 8.300 nan 0.000 0.452 158 P HA 0.130 nan 4.420 nan 0.000 0.249 158 P C 0.544 177.865 177.300 0.034 0.000 1.583 158 P CA -0.003 63.115 63.100 0.029 0.000 0.988 158 P CB 0.370 32.066 31.700 -0.007 0.000 1.530 159 G N 0.657 109.499 108.800 0.070 0.000 2.821 159 G HA2 0.069 4.029 3.960 -0.000 0.000 0.289 159 G HA3 0.069 4.029 3.960 -0.000 0.000 0.289 159 G C 0.948 175.833 174.900 -0.025 0.000 0.771 159 G CA -0.207 44.905 45.100 0.021 0.000 1.908 159 G HN 0.167 nan 8.290 nan 0.000 0.539 160 L N 1.704 122.914 121.223 -0.022 0.000 2.434 160 L HA -0.218 4.122 4.340 -0.000 0.000 0.244 160 L C -0.757 176.082 176.870 -0.053 0.000 1.169 160 L CA 1.548 56.368 54.840 -0.034 0.000 0.804 160 L CB -1.681 40.360 42.059 -0.031 0.000 1.020 160 L HN 0.343 nan 8.230 nan 0.000 0.414 161 P HA -0.151 nan 4.420 nan 0.000 0.243 161 P C 0.236 177.468 177.300 -0.113 0.000 1.107 161 P CA 1.030 64.075 63.100 -0.092 0.000 0.848 161 P CB 0.257 31.889 31.700 -0.113 0.000 0.771 162 E N 3.273 123.418 120.200 -0.093 0.000 2.072 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 162 E C 1.626 178.147 176.600 -0.131 0.000 0.982 162 E CA 0.668 57.011 56.400 -0.096 0.000 0.803 162 E CB 0.028 29.687 29.700 -0.068 0.000 0.755 162 E HN 0.514 nan 8.360 nan 0.000 0.453 163 E N 0.458 120.586 120.200 -0.120 0.000 2.130 163 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 163 E C 1.805 178.246 176.600 -0.265 0.000 0.998 163 E CA 1.442 57.757 56.400 -0.140 0.000 0.806 163 E CB 0.033 29.679 29.700 -0.089 0.000 0.738 163 E HN 0.293 nan 8.360 nan 0.000 0.459 164 E N -1.051 118.991 120.200 -0.263 0.000 2.400 164 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 164 E C 1.691 178.021 176.600 -0.451 0.000 1.012 164 E CA 0.509 56.693 56.400 -0.361 0.000 0.875 164 E CB 0.132 29.682 29.700 -0.250 0.000 0.859 164 E HN 0.321 nan 8.360 nan 0.000 0.498 165 A N 0.461 123.068 122.820 -0.355 0.000 1.873 165 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 165 A C 2.297 179.611 177.584 -0.450 0.000 1.186 165 A CA 1.246 53.056 52.037 -0.379 0.000 0.616 165 A CB -0.721 18.181 19.000 -0.162 0.000 0.823 165 A HN 0.190 nan 8.150 nan 0.000 0.442 166 V N -0.065 119.625 119.914 -0.374 0.000 2.287 166 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 166 V C 2.583 178.127 176.094 -0.916 0.000 1.053 166 V CA 2.352 64.426 62.300 -0.377 0.000 1.027 166 V CB -0.818 30.881 31.823 -0.206 0.000 0.646 166 V HN 0.565 nan 8.190 nan 0.000 0.447 167 R N -0.948 118.755 120.500 -1.329 0.000 2.204 167 R HA -0.258 4.082 4.340 -0.000 0.000 0.253 167 R C 2.419 177.961 176.300 -1.263 0.000 1.172 167 R CA 1.922 56.818 56.100 -2.007 0.000 0.994 167 R CB -0.139 29.553 30.300 -1.013 0.000 0.874 167 R HN 0.329 nan 8.270 nan 0.000 0.462 168 R N -0.286 119.726 120.500 -0.813 0.000 2.051 168 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 168 R C 1.972 178.120 176.300 -0.253 0.000 1.188 168 R CA 0.676 56.441 56.100 -0.558 0.000 0.992 168 R CB -0.824 28.814 30.300 -1.102 0.000 0.883 168 R HN 0.101 nan 8.270 nan 0.000 0.444 169 L N 1.183 122.255 121.223 -0.252 0.000 2.021 169 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 169 L C 1.863 178.745 176.870 0.021 0.000 1.074 169 L CA 2.172 57.074 54.840 0.102 0.000 0.760 169 L CB -1.191 40.962 42.059 0.157 0.000 0.889 169 L HN 0.558 nan 8.230 nan 0.000 0.433 170 W N 0.266 121.389 121.300 -0.295 0.000 2.331 170 W HA -0.200 4.460 4.660 -0.000 0.000 0.291 170 W C 2.070 178.330 176.519 -0.433 0.000 1.214 170 W CA 1.431 58.425 57.345 -0.584 0.000 1.228 170 W CB -1.557 27.840 29.460 -0.106 0.000 1.135 170 W HN 0.401 nan 8.180 nan 0.000 0.537 171 E N 0.186 120.744 120.200 0.596 0.000 2.216 171 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 171 E C 2.450 179.255 176.600 0.341 0.000 0.988 171 E CA 1.083 57.841 56.400 0.597 0.000 0.834 171 E CB -0.200 29.823 29.700 0.539 0.000 0.772 171 E HN 0.233 nan 8.360 nan 0.000 0.479 172 A N 0.822 123.789 122.820 0.245 0.000 1.898 172 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 172 A C 2.059 179.763 177.584 0.200 0.000 1.181 172 A CA 0.997 53.189 52.037 0.259 0.000 0.620 172 A CB -0.517 18.694 19.000 0.351 0.000 0.819 172 A HN 0.265 nan 8.150 nan 0.000 0.442 173 I N -1.569 119.050 120.570 0.081 0.000 2.394 173 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 173 I C 1.696 177.856 176.117 0.071 0.000 1.136 173 I CA 0.987 62.322 61.300 0.058 0.000 1.425 173 I CB -0.435 37.476 38.000 -0.148 0.000 1.079 173 I HN 0.223 nan 8.210 nan 0.000 0.425 174 F N 0.946 121.045 119.950 0.248 0.000 2.546 174 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 174 F C 2.473 178.391 175.800 0.197 0.000 1.120 174 F CA 0.923 59.063 58.000 0.233 0.000 1.456 174 F CB -0.622 38.513 39.000 0.225 0.000 1.088 174 F HN 0.148 nan 8.300 nan 0.000 0.572 175 Q N -0.796 119.192 119.800 0.312 0.000 2.388 175 Q HA 0.142 4.482 4.340 -0.000 0.000 0.204 175 Q C 2.507 178.604 176.000 0.161 0.000 0.946 175 Q CA 0.721 56.655 55.803 0.218 0.000 0.880 175 Q CB -0.257 28.590 28.738 0.180 0.000 0.997 175 Q HN 0.284 nan 8.270 nan 0.000 0.552 176 A N 1.267 124.163 122.820 0.126 0.000 2.024 176 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 176 A C 1.575 179.238 177.584 0.131 0.000 1.164 176 A CA 1.631 53.686 52.037 0.031 0.000 0.643 176 A CB -0.822 18.100 19.000 -0.130 0.000 0.806 176 A HN 0.511 nan 8.150 nan 0.000 0.451 185 I N 0.837 121.500 120.570 0.155 0.000 2.335 185 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 185 I C 1.975 178.202 176.117 0.184 0.000 1.129 185 I CA 1.950 63.340 61.300 0.151 0.000 1.402 185 I CB -1.125 36.920 38.000 0.075 0.000 1.069 185 I HN 0.057 nan 8.210 nan 0.000 0.424 186 A N 0.149 123.054 122.820 0.141 0.000 2.167 186 A HA 0.383 4.703 4.320 -0.000 0.000 0.214 186 A C 2.388 180.044 177.584 0.120 0.000 1.151 186 A CA 1.100 53.205 52.037 0.113 0.000 0.735 186 A CB -0.615 18.430 19.000 0.075 0.000 0.802 186 A HN 0.415 nan 8.150 nan 0.000 0.467 187 A N -2.064 120.851 122.820 0.158 0.000 1.997 187 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 187 A C 1.723 179.373 177.584 0.112 0.000 1.178 187 A CA 0.478 52.576 52.037 0.102 0.000 0.698 187 A CB -0.530 18.522 19.000 0.086 0.000 0.842 187 A HN 0.632 nan 8.150 nan 0.000 0.458 188 W N 0.383 121.736 121.300 0.089 0.000 2.576 188 W HA 0.103 4.763 4.660 -0.000 0.000 0.270 188 W C 2.133 178.723 176.519 0.118 0.000 1.255 188 W CA 1.199 58.627 57.345 0.138 0.000 1.314 188 W CB 0.216 29.743 29.460 0.112 0.000 1.101 188 W HN 0.510 nan 8.180 nan 0.000 0.595 189 E N 0.008 120.382 120.200 0.289 0.000 2.072 189 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 189 E C 1.984 178.658 176.600 0.125 0.000 0.982 189 E CA 1.357 57.867 56.400 0.182 0.000 0.803 189 E CB -0.172 29.605 29.700 0.128 0.000 0.755 189 E HN 0.072 nan 8.360 nan 0.000 0.453 190 A N -0.489 122.394 122.820 0.106 0.000 2.302 190 A HA -0.009 4.310 4.320 -0.000 0.000 0.219 190 A C 1.477 179.108 177.584 0.078 0.000 1.243 190 A CA 0.236 52.312 52.037 0.065 0.000 0.856 190 A CB -0.452 18.572 19.000 0.040 0.000 0.893 190 A HN 0.448 nan 8.150 nan 0.000 0.491 191 H N -0.919 118.115 119.070 -0.060 0.000 2.545 191 H HA 0.079 4.635 4.556 -0.000 0.000 0.283 191 H C 1.506 176.772 175.328 -0.103 0.000 0.997 191 H CA 0.658 56.615 56.048 -0.152 0.000 1.269 191 H CB 0.404 29.950 29.762 -0.361 0.000 1.451 191 H HN 0.535 nan 8.280 nan 0.000 0.508 192 N N 0.192 118.866 118.700 -0.044 0.000 2.396 192 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 192 N C 1.837 177.387 175.510 0.066 0.000 1.028 192 N CA 0.636 53.669 53.050 -0.028 0.000 0.893 192 N CB 0.150 38.718 38.487 0.134 0.000 0.967 192 N HN 0.264 nan 8.380 nan 0.000 0.440 193 R N 0.318 120.846 120.500 0.047 0.000 2.062 193 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 193 R C 2.119 178.414 176.300 -0.010 0.000 1.125 193 R CA 1.044 57.167 56.100 0.039 0.000 0.966 193 R CB -0.253 30.057 30.300 0.016 0.000 0.861 193 R HN 0.149 nan 8.270 nan 0.000 0.433 194 A N 0.906 123.705 122.820 -0.034 0.000 2.076 194 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 194 A C 1.960 179.455 177.584 -0.148 0.000 1.160 194 A CA 1.199 53.189 52.037 -0.077 0.000 0.653 194 A CB -0.346 18.644 19.000 -0.018 0.000 0.801 194 A HN 0.180 nan 8.150 nan 0.000 0.455 195 L N -2.555 118.570 121.223 -0.164 0.000 2.187 195 L HA 0.013 4.353 4.340 -0.000 0.000 0.197 195 L C 2.378 179.130 176.870 -0.197 0.000 1.090 195 L CA 0.587 55.291 54.840 -0.227 0.000 0.781 195 L CB -0.709 41.157 42.059 -0.321 0.000 0.956 195 L HN 0.389 nan 8.230 nan 0.000 0.463 196 H N 0.528 119.522 119.070 -0.126 0.000 2.520 196 H HA -0.197 4.359 4.556 -0.000 0.000 0.295 196 H C 1.958 177.225 175.328 -0.103 0.000 1.096 196 H CA 1.433 57.424 56.048 -0.096 0.000 1.249 196 H CB 0.144 29.861 29.762 -0.076 0.000 1.365 196 H HN 0.483 nan 8.280 nan 0.000 0.556 197 E N 0.416 120.592 120.200 -0.040 0.000 2.033 197 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 197 E C 2.219 178.726 176.600 -0.156 0.000 0.979 197 E CA 0.507 56.852 56.400 -0.092 0.000 0.802 197 E CB 0.142 29.760 29.700 -0.136 0.000 0.763 197 E HN 0.151 nan 8.360 nan 0.000 0.449 198 K N 0.569 120.804 120.400 -0.275 0.000 2.103 198 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 198 K C 1.969 178.432 176.600 -0.228 0.000 1.048 198 K CA 0.711 56.771 56.287 -0.380 0.000 0.930 198 K CB -0.370 31.752 32.500 -0.631 0.000 0.716 198 K HN -0.029 nan 8.250 nan 0.000 0.444 199 V N 0.384 120.198 119.914 -0.167 0.000 2.720 199 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 199 V C 2.085 178.155 176.094 -0.041 0.000 1.082 199 V CA 1.788 64.029 62.300 -0.098 0.000 1.101 199 V CB -0.778 30.989 31.823 -0.093 0.000 0.693 199 V HN 0.323 nan 8.190 nan 0.000 0.479 200 A N -0.818 121.990 122.820 -0.021 0.000 1.898 200 A HA -0.120 4.199 4.320 -0.000 0.000 0.214 200 A C 2.116 179.717 177.584 0.028 0.000 1.183 200 A CA 1.265 53.313 52.037 0.018 0.000 0.622 200 A CB -0.641 18.374 19.000 0.024 0.000 0.824 200 A HN 0.511 nan 8.150 nan 0.000 0.444 201 Y N 1.042 121.256 120.300 -0.143 0.000 2.036 201 Y HA -0.238 4.312 4.550 -0.000 0.000 0.273 201 Y C 2.024 177.842 175.900 -0.136 0.000 1.135 201 Y CA 2.008 60.027 58.100 -0.136 0.000 1.106 201 Y CB -0.748 37.594 38.460 -0.197 0.000 0.976 201 Y HN 0.203 nan 8.280 nan 0.000 0.483 202 L N 0.436 121.484 121.223 -0.291 0.000 2.211 202 L HA -0.333 4.007 4.340 -0.000 0.000 0.216 202 L C 2.126 178.818 176.870 -0.297 0.000 1.092 202 L CA 1.567 56.028 54.840 -0.631 0.000 0.767 202 L CB -0.695 40.440 42.059 -1.541 0.000 0.894 202 L HN 0.408 nan 8.230 nan 0.000 0.437 203 N N -0.280 118.375 118.700 -0.075 0.000 2.290 203 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 203 N C 1.902 177.456 175.510 0.075 0.000 1.016 203 N CA 1.251 54.391 53.050 0.151 0.000 0.871 203 N CB 0.092 38.662 38.487 0.139 0.000 0.987 203 N HN 0.300 nan 8.380 nan 0.000 0.431 204 A N 1.857 124.665 122.820 -0.021 0.000 1.854 204 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 204 A C 2.096 179.608 177.584 -0.120 0.000 1.192 204 A CA 0.838 52.845 52.037 -0.050 0.000 0.611 204 A CB -0.237 18.739 19.000 -0.040 0.000 0.832 204 A HN 0.061 nan 8.150 nan 0.000 0.442 205 R N -1.251 119.094 120.500 -0.258 0.000 2.170 205 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 205 R C 0.613 176.651 176.300 -0.436 0.000 1.145 205 R CA 1.042 56.868 56.100 -0.457 0.000 0.984 205 R CB -0.943 28.874 30.300 -0.805 0.000 0.869 205 R HN 0.497 nan 8.270 nan 0.000 0.455 206 R N 0.366 120.796 120.500 -0.116 0.000 3.127 206 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 206 R C -0.990 175.297 176.300 -0.023 0.000 0.896 206 R CA 0.087 56.210 56.100 0.039 0.000 0.624 206 R CB -2.263 28.008 30.300 -0.050 0.000 1.154 206 R HN 0.003 nan 8.270 nan 0.000 0.474 207 F N -0.109 119.855 119.950 0.023 0.000 2.527 207 F HA 0.134 4.660 4.527 -0.000 0.000 0.316 207 F C 2.171 178.061 175.800 0.151 0.000 1.258 207 F CA 0.978 58.934 58.000 -0.073 0.000 1.314 207 F CB 0.197 39.143 39.000 -0.091 0.000 1.200 207 F HN 0.450 nan 8.300 nan 0.000 0.577 208 H N -0.385 118.802 119.070 0.195 0.000 2.885 208 H HA 0.637 5.193 4.556 -0.000 0.000 0.260 208 H C -0.722 174.683 175.328 0.128 0.000 0.985 208 H CA 0.545 56.675 56.048 0.136 0.000 1.210 208 H CB 0.557 30.364 29.762 0.074 0.000 1.466 208 H HN 0.547 nan 8.280 nan 0.000 0.493 209 A N 0.004 122.873 122.820 0.082 0.000 2.550 209 A HA 0.435 4.755 4.320 -0.000 0.000 0.295 209 A C -1.851 175.740 177.584 0.012 0.000 1.001 209 A CA -0.752 51.264 52.037 -0.036 0.000 0.660 209 A CB 0.147 19.061 19.000 -0.144 0.000 1.308 209 A HN 0.135 nan 8.150 nan 0.000 0.426 210 L N 1.757 122.954 121.223 -0.044 0.000 2.334 210 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 210 L C 0.160 177.004 176.870 -0.044 0.000 1.018 210 L CA -0.700 54.051 54.840 -0.148 0.000 0.811 210 L CB 1.712 43.606 42.059 -0.274 0.000 1.271 210 L HN 0.881 nan 8.230 nan 0.000 0.443 211 H N 1.893 120.799 119.070 -0.273 0.000 2.991 211 H HA 0.339 4.895 4.556 -0.000 0.000 0.304 211 H C -1.570 173.629 175.328 -0.215 0.000 1.040 211 H CA -0.633 55.338 56.048 -0.127 0.000 1.410 211 H CB 0.888 30.622 29.762 -0.047 0.000 1.529 211 H HN 0.306 nan 8.280 nan 0.000 0.509 212 F N 3.738 123.491 119.950 -0.328 0.000 2.396 212 F HA 0.339 4.866 4.527 -0.000 0.000 0.343 212 F C 0.493 176.021 175.800 -0.454 0.000 1.104 212 F CA -0.259 57.546 58.000 -0.326 0.000 1.161 212 F CB 1.103 39.964 39.000 -0.231 0.000 1.146 212 F HN 0.349 nan 8.300 nan 0.000 0.522 213 K N 1.750 122.043 120.400 -0.179 0.000 2.501 213 K HA 0.754 5.074 4.320 -0.000 0.000 0.252 213 K C -0.664 175.898 176.600 -0.062 0.000 0.934 213 K CA -0.524 55.667 56.287 -0.160 0.000 0.797 213 K CB 2.065 34.453 32.500 -0.187 0.000 1.270 213 K HN 0.869 nan 8.250 nan 0.000 0.431 214 G N 2.156 110.936 108.800 -0.035 0.000 2.494 214 G HA2 0.341 4.301 3.960 -0.000 0.000 0.308 214 G HA3 0.341 4.301 3.960 -0.000 0.000 0.308 214 G C -2.992 171.899 174.900 -0.015 0.000 1.263 214 G CA -0.772 44.314 45.100 -0.022 0.000 0.840 214 G HN 0.424 nan 8.290 nan 0.000 0.479 215 P HA 0.305 nan 4.420 nan 0.000 0.269 215 P C 0.888 178.180 177.300 -0.013 0.000 1.263 215 P CA 1.418 64.510 63.100 -0.014 0.000 0.813 215 P CB 0.536 32.227 31.700 -0.015 0.000 0.868 216 G N 2.767 111.558 108.800 -0.015 0.000 2.179 216 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 216 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 216 G C 0.112 175.016 174.900 0.006 0.000 0.977 216 G CA 0.167 45.255 45.100 -0.020 0.000 0.641 216 G HN 0.618 nan 8.290 nan 0.000 0.533 217 T N 0.310 114.869 114.554 0.009 0.000 2.863 217 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 217 T C -1.105 173.603 174.700 0.013 0.000 1.009 217 T CA -0.141 61.971 62.100 0.021 0.000 0.989 217 T CB 2.351 71.216 68.868 -0.005 0.000 1.004 217 T HN 0.172 nan 8.240 nan 0.000 0.455 218 D N 2.480 122.903 120.400 0.039 0.000 2.826 218 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 218 D C -1.639 174.721 176.300 0.099 0.000 1.329 218 D CA -0.334 53.689 54.000 0.038 0.000 0.854 218 D CB 0.733 41.584 40.800 0.085 0.000 1.494 218 D HN 0.283 nan 8.370 nan 0.000 0.540 219 L N 2.073 123.342 121.223 0.077 0.000 2.346 219 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 219 L C -1.112 175.885 176.870 0.212 0.000 1.006 219 L CA -0.658 54.258 54.840 0.127 0.000 0.817 219 L CB 2.039 44.110 42.059 0.021 0.000 1.272 219 L HN 0.026 nan 8.230 nan 0.000 0.421 220 V N 6.061 126.089 119.914 0.190 0.000 2.239 220 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 220 V C -0.257 175.876 176.094 0.065 0.000 1.056 220 V CA -0.601 61.813 62.300 0.189 0.000 0.830 220 V CB 1.199 33.113 31.823 0.153 0.000 1.090 220 V HN 0.511 nan 8.190 nan 0.000 0.459 221 V N 5.096 125.056 119.914 0.076 0.000 2.381 221 V HA 0.292 4.412 4.120 -0.000 0.000 0.257 221 V C 1.409 177.471 176.094 -0.054 0.000 1.057 221 V CA 0.230 62.512 62.300 -0.031 0.000 1.013 221 V CB 0.360 32.202 31.823 0.032 0.000 1.069 221 V HN 0.796 nan 8.190 nan 0.000 0.484 222 G N 4.942 113.687 108.800 -0.093 0.000 2.712 222 G HA2 0.432 4.392 3.960 -0.000 0.000 0.258 222 G HA3 0.432 4.392 3.960 -0.000 0.000 0.258 222 G C -0.527 174.306 174.900 -0.112 0.000 1.241 222 G CA -0.435 44.571 45.100 -0.156 0.000 0.923 222 G HN 0.566 nan 8.290 nan 0.000 0.548 223 L N -0.508 120.651 121.223 -0.107 0.000 2.388 223 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 223 L C 0.682 177.616 176.870 0.106 0.000 0.998 223 L CA -1.180 53.643 54.840 -0.028 0.000 0.817 223 L CB 2.085 44.113 42.059 -0.051 0.000 1.338 223 L HN 0.710 nan 8.230 nan 0.000 0.414 224 A N 1.306 124.205 122.820 0.132 0.000 2.448 224 A HA 0.143 4.463 4.320 -0.000 0.000 0.239 224 A C 0.084 177.774 177.584 0.178 0.000 1.080 224 A CA -0.024 52.130 52.037 0.194 0.000 0.779 224 A CB 0.135 19.175 19.000 0.067 0.000 1.026 224 A HN 0.766 nan 8.150 nan 0.000 0.499 225 E N -0.141 120.120 120.200 0.102 0.000 2.316 225 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 225 E C 1.060 177.633 176.600 -0.044 0.000 1.029 225 E CA 0.888 57.295 56.400 0.013 0.000 0.871 225 E CB 0.380 30.086 29.700 0.009 0.000 1.022 225 E HN 1.253 nan 8.360 nan 0.000 0.418 226 G N 3.670 112.378 108.800 -0.154 0.000 2.283 226 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 226 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 226 G C 0.035 174.854 174.900 -0.135 0.000 1.029 226 G CA 0.988 45.987 45.100 -0.169 0.000 0.840 226 G HN 0.828 nan 8.290 nan 0.000 0.505 227 H N -1.659 117.419 119.070 0.014 0.000 2.767 227 H HA 0.623 5.179 4.556 -0.000 0.000 0.380 227 H C 0.268 175.598 175.328 0.003 0.000 1.409 227 H CA -0.443 55.589 56.048 -0.026 0.000 1.463 227 H CB 0.699 30.418 29.762 -0.071 0.000 1.514 227 H HN 0.705 nan 8.280 nan 0.000 0.619 228 L N 0.865 122.221 121.223 0.222 0.000 2.562 228 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 228 L C -1.833 175.063 176.870 0.043 0.000 0.949 228 L CA -0.744 54.212 54.840 0.195 0.000 0.879 228 L CB 0.944 43.073 42.059 0.116 0.000 1.278 228 L HN 0.675 nan 8.230 nan 0.000 0.404 229 W N 4.512 125.816 121.300 0.007 0.000 2.266 229 W HA 0.443 5.103 4.660 -0.000 0.000 0.317 229 W C 0.230 176.613 176.519 -0.228 0.000 1.310 229 W CA 0.070 57.337 57.345 -0.130 0.000 1.207 229 W CB 0.867 30.268 29.460 -0.099 0.000 1.199 229 W HN 0.393 nan 8.180 nan 0.000 0.544 230 Q N 1.482 121.102 119.800 -0.300 0.000 2.297 230 Q HA 0.796 5.136 4.340 -0.000 0.000 0.269 230 Q C -0.070 175.637 176.000 -0.489 0.000 1.051 230 Q CA -0.793 54.742 55.803 -0.448 0.000 0.869 230 Q CB 2.227 30.568 28.738 -0.661 0.000 1.346 230 Q HN 0.714 nan 8.270 nan 0.000 0.457 231 G N -1.061 107.552 108.800 -0.311 0.000 2.341 231 G HA2 0.444 4.404 3.960 -0.000 0.000 0.300 231 G HA3 0.444 4.404 3.960 -0.000 0.000 0.300 231 G C -0.150 174.578 174.900 -0.286 0.000 1.706 231 G CA 0.558 45.540 45.100 -0.196 0.000 0.916 231 G HN 0.847 nan 8.290 nan 0.000 0.716 232 G N 0.377 109.077 108.800 -0.167 0.000 2.509 232 G HA2 0.355 4.315 3.960 -0.000 0.000 0.256 232 G HA3 0.355 4.315 3.960 -0.000 0.000 0.256 232 G C 0.809 175.649 174.900 -0.099 0.000 1.152 232 G CA 1.010 45.987 45.100 -0.205 0.000 0.951 232 G HN 2.508 nan 8.290 nan 0.000 0.559 233 A N 0.059 122.864 122.820 -0.026 0.000 2.401 233 A HA 0.696 5.016 4.320 -0.000 0.000 0.259 233 A C 0.628 178.222 177.584 0.016 0.000 1.103 233 A CA 1.378 53.457 52.037 0.070 0.000 0.789 233 A CB 0.333 19.441 19.000 0.180 0.000 1.035 233 A HN 1.408 nan 8.150 nan 0.000 0.491 234 T N 1.345 115.807 114.554 -0.154 0.000 2.943 234 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 234 T C 0.302 174.856 174.700 -0.243 0.000 1.015 234 T CA 0.244 62.156 62.100 -0.313 0.000 1.042 234 T CB 1.572 69.951 68.868 -0.814 0.000 1.055 234 T HN 1.037 nan 8.240 nan 0.000 0.500 235 A N 1.616 124.299 122.820 -0.229 0.000 2.289 235 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 235 A C 0.214 177.729 177.584 -0.116 0.000 1.208 235 A CA -0.534 51.424 52.037 -0.131 0.000 0.845 235 A CB 0.113 19.067 19.000 -0.078 0.000 1.125 235 A HN 0.712 nan 8.150 nan 0.000 0.517 236 T N 3.162 117.685 114.554 -0.052 0.000 2.801 236 T HA 0.328 4.678 4.350 -0.000 0.000 0.306 236 T C -0.146 174.572 174.700 0.030 0.000 1.020 236 T CA -0.388 61.721 62.100 0.016 0.000 0.948 236 T CB 0.141 69.027 68.868 0.030 0.000 0.962 236 T HN 0.745 nan 8.240 nan 0.000 0.465 237 K N 2.797 123.227 120.400 0.050 0.000 5.423 237 K HA -0.230 4.090 4.320 -0.000 0.000 0.410 237 K C 1.115 177.730 176.600 0.025 0.000 0.929 237 K CA 0.908 57.222 56.287 0.044 0.000 1.129 237 K CB -1.202 31.330 32.500 0.052 0.000 1.934 237 K HN 1.178 nan 8.250 nan 0.000 0.348 238 G N 1.756 110.567 108.800 0.017 0.000 3.675 238 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.275 238 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.275 238 G C 0.208 175.105 174.900 -0.005 0.000 1.648 238 G CA 0.054 45.158 45.100 0.008 0.000 1.093 238 G HN 1.290 nan 8.290 nan 0.000 0.617 239 G N 0.042 108.838 108.800 -0.008 0.000 2.845 239 G HA2 0.719 4.679 3.960 -0.000 0.000 0.282 239 G HA3 0.719 4.679 3.960 -0.000 0.000 0.282 239 G C -0.697 174.192 174.900 -0.019 0.000 1.546 239 G CA 0.605 45.693 45.100 -0.020 0.000 1.089 239 G HN 0.806 nan 8.290 nan 0.000 0.558 240 R N 2.803 123.287 120.500 -0.027 0.000 2.725 240 R HA 0.303 4.643 4.340 -0.000 0.000 0.276 240 R C -1.179 175.096 176.300 -0.041 0.000 1.189 240 R CA -0.668 55.418 56.100 -0.024 0.000 1.083 240 R CB 0.957 31.252 30.300 -0.007 0.000 1.262 240 R HN 0.366 nan 8.270 nan 0.000 0.415 241 L N 3.374 124.574 121.223 -0.040 0.000 2.456 241 L HA 0.638 4.978 4.340 -0.000 0.000 0.257 241 L C -0.032 176.807 176.870 -0.052 0.000 1.162 241 L CA -0.383 54.430 54.840 -0.045 0.000 0.808 241 L CB 1.149 43.194 42.059 -0.023 0.000 1.136 241 L HN 0.811 nan 8.230 nan 0.000 0.466 242 C N -0.433 118.825 119.300 -0.069 0.000 3.232 242 C HA 0.263 4.723 4.460 -0.000 0.000 0.452 242 C C -1.474 173.444 174.990 -0.121 0.000 0.920 242 C CA -1.147 57.815 59.018 -0.093 0.000 1.154 242 C CB -0.001 27.673 27.740 -0.111 0.000 1.597 242 C HN 0.781 nan 8.230 nan 0.000 0.649 243 N N 4.350 122.999 118.700 -0.085 0.000 2.469 243 N HA 0.268 5.008 4.740 -0.000 0.000 0.239 243 N C -1.806 173.617 175.510 -0.144 0.000 1.053 243 N CA -0.791 52.232 53.050 -0.045 0.000 0.937 243 N CB 2.110 40.656 38.487 0.098 0.000 1.163 243 N HN 0.576 nan 8.380 nan 0.000 0.509 244 P HA -0.097 nan 4.420 nan 0.000 0.214 244 P C -0.283 176.892 177.300 -0.209 0.000 1.163 244 P CA 1.410 64.151 63.100 -0.600 0.000 0.883 244 P CB 0.337 31.533 31.700 -0.840 0.000 0.788 245 N N -0.875 117.819 118.700 -0.009 0.000 2.430 245 N HA 0.136 4.876 4.740 -0.000 0.000 0.292 245 N C 0.654 176.284 175.510 0.199 0.000 1.051 245 N CA -0.433 52.700 53.050 0.139 0.000 0.917 245 N CB 0.410 39.009 38.487 0.187 0.000 1.164 245 N HN -0.197 nan 8.380 nan 0.000 0.484 246 L N 2.927 124.282 121.223 0.219 0.000 2.127 246 L HA 0.122 4.462 4.340 -0.000 0.000 0.203 246 L C -0.760 176.380 176.870 0.450 0.000 1.080 246 L CA 1.452 56.456 54.840 0.273 0.000 0.768 246 L CB -1.650 40.523 42.059 0.190 0.000 0.924 246 L HN 0.448 nan 8.230 nan 0.000 0.444 247 P HA -0.074 nan 4.420 nan 0.000 0.217 247 P C 0.086 177.459 177.300 0.122 0.000 1.151 247 P CA 0.529 63.683 63.100 0.090 0.000 0.828 247 P CB -0.066 31.506 31.700 -0.212 0.000 0.788 248 T N 1.648 116.303 114.554 0.168 0.000 2.155 248 T HA -0.170 4.180 4.350 -0.000 0.000 0.227 248 T C 0.718 175.475 174.700 0.095 0.000 1.026 248 T CA 1.056 63.244 62.100 0.148 0.000 1.465 248 T CB -0.214 68.762 68.868 0.180 0.000 1.016 248 T HN 0.293 nan 8.240 nan 0.000 0.405 249 E N 0.547 120.811 120.200 0.106 0.000 2.703 249 E HA 0.050 4.400 4.350 -0.000 0.000 0.214 249 E C 0.690 177.388 176.600 0.163 0.000 0.944 249 E CA -0.013 56.463 56.400 0.126 0.000 1.299 249 E CB 0.605 30.361 29.700 0.094 0.000 1.189 249 E HN 0.939 nan 8.360 nan 0.000 0.597 250 E N 0.967 121.289 120.200 0.203 0.000 2.280 250 E HA 0.483 4.833 4.350 -0.000 0.000 0.261 250 E C 0.103 176.897 176.600 0.322 0.000 1.088 250 E CA -0.901 55.676 56.400 0.294 0.000 0.915 250 E CB 1.940 31.877 29.700 0.394 0.000 1.141 250 E HN -0.137 nan 8.360 nan 0.000 0.433 251 V N -0.846 119.306 119.914 0.397 0.000 2.733 251 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 251 V C -0.904 175.499 176.094 0.514 0.000 1.084 251 V CA -0.847 61.672 62.300 0.366 0.000 0.905 251 V CB 0.489 32.501 31.823 0.315 0.000 1.010 251 V HN 0.847 nan 8.190 nan 0.000 0.424 252 F N 0.701 120.818 119.950 0.278 0.000 2.831 252 F HA 0.984 5.511 4.527 -0.000 0.000 0.318 252 F C -0.530 175.084 175.800 -0.311 0.000 1.174 252 F CA -0.186 57.799 58.000 -0.025 0.000 0.918 252 F CB 1.455 40.425 39.000 -0.050 0.000 1.364 252 F HN 0.896 nan 8.300 nan 0.000 0.475 253 T N -0.332 113.983 114.554 -0.398 0.000 2.722 253 T HA 0.653 5.003 4.350 -0.000 0.000 0.314 253 T C -1.911 172.593 174.700 -0.327 0.000 1.675 253 T CA -0.125 61.667 62.100 -0.513 0.000 1.003 253 T CB 1.026 69.156 68.868 -1.229 0.000 1.602 253 T HN 1.524 nan 8.240 nan 0.000 0.496 254 A N 3.846 126.539 122.820 -0.213 0.000 2.362 254 A HA 0.695 5.015 4.320 -0.000 0.000 0.276 254 A C -2.134 175.330 177.584 -0.199 0.000 1.153 254 A CA -1.168 50.777 52.037 -0.154 0.000 0.813 254 A CB -0.111 18.843 19.000 -0.076 0.000 1.081 254 A HN 0.658 nan 8.150 nan 0.000 0.507 255 P HA 0.057 nan 4.420 nan 0.000 0.296 255 P C -0.668 176.583 177.300 -0.082 0.000 1.295 255 P CA -0.004 62.995 63.100 -0.167 0.000 0.754 255 P CB 0.390 31.965 31.700 -0.207 0.000 1.311 256 H N -1.014 117.969 119.070 -0.145 0.000 2.504 256 H HA 0.265 4.821 4.556 -0.000 0.000 0.322 256 H C 1.658 176.931 175.328 -0.093 0.000 1.055 256 H CA -0.444 55.540 56.048 -0.106 0.000 1.231 256 H CB 0.734 30.451 29.762 -0.075 0.000 1.417 256 H HN 0.264 nan 8.280 nan 0.000 0.472 257 R N 2.942 123.087 120.500 -0.592 0.000 2.189 257 R HA -0.239 4.101 4.340 -0.000 0.000 0.252 257 R C 0.083 176.248 176.300 -0.225 0.000 1.134 257 R CA 2.613 58.479 56.100 -0.390 0.000 0.954 257 R CB 0.084 30.147 30.300 -0.395 0.000 0.890 257 R HN 0.809 nan 8.270 nan 0.000 0.443 258 E N -0.853 119.209 120.200 -0.231 0.000 2.585 258 E HA 0.142 4.492 4.350 -0.000 0.000 0.206 258 E C -0.293 176.423 176.600 0.194 0.000 1.007 258 E CA -0.139 56.297 56.400 0.061 0.000 1.028 258 E CB 0.836 30.601 29.700 0.110 0.000 1.087 258 E HN 0.191 nan 8.360 nan 0.000 0.455 259 R N 1.141 121.761 120.500 0.200 0.000 2.782 259 R HA 0.238 4.578 4.340 -0.000 0.000 0.293 259 R C -0.993 175.321 176.300 0.025 0.000 1.333 259 R CA -0.073 56.112 56.100 0.141 0.000 1.479 259 R CB 1.226 31.608 30.300 0.138 0.000 1.306 259 R HN -0.098 nan 8.270 nan 0.000 0.654 260 V N 1.016 120.929 119.914 -0.001 0.000 2.383 260 V HA 0.241 4.361 4.120 -0.000 0.000 0.264 260 V C -0.121 175.991 176.094 0.029 0.000 1.001 260 V CA -0.706 61.542 62.300 -0.087 0.000 0.828 260 V CB 1.458 33.066 31.823 -0.358 0.000 1.069 260 V HN 0.303 nan 8.190 nan 0.000 0.451 261 E N 2.303 122.556 120.200 0.090 0.000 2.231 261 E HA 0.779 5.129 4.350 -0.000 0.000 0.277 261 E C 0.460 177.166 176.600 0.177 0.000 0.999 261 E CA -0.014 56.483 56.400 0.162 0.000 0.827 261 E CB 2.530 32.311 29.700 0.136 0.000 1.101 261 E HN 0.831 nan 8.360 nan 0.000 0.393 262 G N 0.330 109.269 108.800 0.232 0.000 2.369 262 G HA2 0.113 4.073 3.960 -0.000 0.000 0.293 262 G HA3 0.113 4.073 3.960 -0.000 0.000 0.293 262 G C -1.640 173.426 174.900 0.278 0.000 1.301 262 G CA -0.901 44.333 45.100 0.224 0.000 0.913 262 G HN 0.353 nan 8.290 nan 0.000 0.540 263 V N -0.153 119.908 119.914 0.246 0.000 2.487 263 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 263 V C -0.383 175.872 176.094 0.269 0.000 1.028 263 V CA -0.672 61.808 62.300 0.300 0.000 0.860 263 V CB 1.350 33.321 31.823 0.247 0.000 0.991 263 V HN 1.431 nan 8.190 nan 0.000 0.427 264 V N 6.540 126.667 119.914 0.356 0.000 2.638 264 V HA 0.696 4.815 4.120 -0.000 0.000 0.306 264 V C -0.666 175.661 176.094 0.389 0.000 1.052 264 V CA -0.562 61.888 62.300 0.250 0.000 0.885 264 V CB 2.099 33.999 31.823 0.128 0.000 0.999 264 V HN 0.930 nan 8.190 nan 0.000 0.424 265 R N 4.338 124.987 120.500 0.248 0.000 2.562 265 R HA 0.818 5.158 4.340 -0.000 0.000 0.298 265 R C 0.152 176.595 176.300 0.238 0.000 0.961 265 R CA 0.039 56.321 56.100 0.305 0.000 0.881 265 R CB 1.907 32.298 30.300 0.152 0.000 1.159 265 R HN 1.049 nan 8.270 nan 0.000 0.450 266 A N 1.455 124.515 122.820 0.400 0.000 2.536 266 A HA 0.053 4.373 4.320 -0.000 0.000 0.234 266 A C 0.692 178.359 177.584 0.138 0.000 1.076 266 A CA 0.554 52.793 52.037 0.337 0.000 0.769 266 A CB 0.227 19.462 19.000 0.392 0.000 1.020 266 A HN 0.947 nan 8.150 nan 0.000 0.508 267 S N 1.020 116.769 115.700 0.083 0.000 2.807 267 S HA 0.276 4.746 4.470 -0.000 0.000 0.247 267 S C 0.742 175.350 174.600 0.013 0.000 1.078 267 S CA -0.114 58.099 58.200 0.022 0.000 0.867 267 S CB 0.165 63.354 63.200 -0.019 0.000 0.797 267 S HN 0.708 nan 8.310 nan 0.000 0.515 268 R N 1.556 122.069 120.500 0.021 0.000 2.803 268 R HA 0.653 4.993 4.340 -0.000 0.000 0.276 268 R C -3.061 173.244 176.300 0.009 0.000 0.978 268 R CA -2.174 53.917 56.100 -0.015 0.000 0.939 268 R CB 0.960 31.232 30.300 -0.046 0.000 1.179 268 R HN 0.174 nan 8.270 nan 0.000 0.472 269 P HA 0.001 nan 4.420 nan 0.000 0.271 269 P C -1.323 175.962 177.300 -0.025 0.000 1.233 269 P CA -0.355 62.722 63.100 -0.037 0.000 0.789 269 P CB 0.497 32.142 31.700 -0.091 0.000 0.951 270 L N 1.293 122.522 121.223 0.009 0.000 2.342 270 L HA 0.635 4.974 4.340 -0.000 0.000 0.276 270 L C -0.597 176.294 176.870 0.034 0.000 0.997 270 L CA -0.781 54.078 54.840 0.031 0.000 0.838 270 L CB 0.570 42.656 42.059 0.046 0.000 1.224 270 L HN 0.351 nan 8.230 nan 0.000 0.416 271 A N 5.315 128.168 122.820 0.054 0.000 2.539 271 A HA 0.417 4.737 4.320 -0.000 0.000 0.306 271 A C -0.263 177.380 177.584 0.098 0.000 1.392 271 A CA -0.308 51.808 52.037 0.131 0.000 1.060 271 A CB -0.392 18.752 19.000 0.239 0.000 1.134 271 A HN 0.728 nan 8.150 nan 0.000 0.542 272 L N 3.454 124.714 121.223 0.062 0.000 2.466 272 L HA 0.496 4.835 4.340 -0.000 0.000 0.248 272 L C 1.040 177.932 176.870 0.038 0.000 1.240 272 L CA 0.903 55.764 54.840 0.034 0.000 1.180 272 L CB -0.276 41.777 42.059 -0.011 0.000 1.413 272 L HN 1.100 nan 8.230 nan 0.000 0.406 273 G N 2.493 111.328 108.800 0.059 0.000 2.374 273 G HA2 0.049 4.009 3.960 -0.000 0.000 0.289 273 G HA3 0.049 4.009 3.960 -0.000 0.000 0.289 273 G C 0.995 175.921 174.900 0.043 0.000 1.004 273 G CA 0.455 45.585 45.100 0.050 0.000 1.292 273 G HN 1.621 nan 8.290 nan 0.000 0.502 274 G N -0.710 108.127 108.800 0.062 0.000 2.729 274 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 274 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 274 G C 0.836 175.759 174.900 0.038 0.000 1.252 274 G CA 0.669 45.794 45.100 0.041 0.000 0.751 274 G HN 1.919 nan 8.290 nan 0.000 0.527 275 T N 1.983 116.555 114.554 0.030 0.000 2.907 275 T HA 0.531 4.881 4.350 -0.000 0.000 0.298 275 T C -0.095 174.633 174.700 0.046 0.000 1.017 275 T CA 0.090 62.203 62.100 0.022 0.000 1.118 275 T CB 2.302 71.171 68.868 0.001 0.000 0.948 275 T HN 0.694 nan 8.240 nan 0.000 0.531 276 L N 4.364 125.617 121.223 0.049 0.000 2.262 276 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 276 L C -0.710 176.178 176.870 0.031 0.000 1.035 276 L CA -0.360 54.525 54.840 0.075 0.000 0.820 276 L CB 0.728 42.852 42.059 0.108 0.000 1.204 276 L HN 0.456 nan 8.230 nan 0.000 0.424 277 V N 5.383 125.305 119.914 0.013 0.000 2.364 277 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 277 V C 0.151 176.239 176.094 -0.009 0.000 1.036 277 V CA -0.508 61.779 62.300 -0.022 0.000 0.880 277 V CB 1.015 32.800 31.823 -0.064 0.000 0.991 277 V HN 0.733 nan 8.190 nan 0.000 0.460 278 E N 2.642 122.838 120.200 -0.006 0.000 2.263 278 E HA 0.568 4.918 4.350 -0.000 0.000 0.264 278 E C 0.959 177.569 176.600 0.017 0.000 0.923 278 E CA -0.261 56.144 56.400 0.008 0.000 0.802 278 E CB 1.850 31.555 29.700 0.009 0.000 1.228 278 E HN 0.861 nan 8.360 nan 0.000 0.417 279 G N 2.312 111.136 108.800 0.040 0.000 2.244 279 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.274 279 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.274 279 G C 0.493 175.451 174.900 0.097 0.000 1.002 279 G CA 0.897 46.036 45.100 0.066 0.000 0.740 279 G HN 0.644 nan 8.290 nan 0.000 0.516 280 I N -0.867 119.739 120.570 0.061 0.000 3.110 280 I HA 0.332 4.502 4.170 -0.000 0.000 0.305 280 I C 0.223 176.437 176.117 0.162 0.000 1.232 280 I CA 0.235 61.530 61.300 -0.010 0.000 1.431 280 I CB 0.304 38.156 38.000 -0.245 0.000 1.320 280 I HN 0.431 nan 8.210 nan 0.000 0.583 281 F N 6.694 126.607 119.950 -0.062 0.000 2.615 281 F HA 0.784 5.310 4.527 -0.000 0.000 0.312 281 F C -1.326 174.472 175.800 -0.003 0.000 1.119 281 F CA -0.442 57.588 58.000 0.050 0.000 0.979 281 F CB 0.998 40.021 39.000 0.037 0.000 1.266 281 F HN 0.713 nan 8.300 nan 0.000 0.444 282 A N 5.568 128.151 122.820 -0.395 0.000 2.475 282 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 282 A C -1.604 175.731 177.584 -0.415 0.000 1.059 282 A CA -0.971 50.678 52.037 -0.648 0.000 0.710 282 A CB 1.847 20.723 19.000 -0.207 0.000 1.288 282 A HN 0.968 nan 8.150 nan 0.000 0.408 283 R N 1.877 122.073 120.500 -0.506 0.000 2.393 283 R HA 0.626 4.966 4.340 -0.000 0.000 0.315 283 R C -1.919 174.234 176.300 -0.245 0.000 0.952 283 R CA -0.347 55.680 56.100 -0.122 0.000 0.842 283 R CB 0.653 30.975 30.300 0.037 0.000 1.163 283 R HN 0.550 nan 8.270 nan 0.000 0.450 284 F N 1.919 121.934 119.950 0.108 0.000 2.422 284 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 284 F C 0.242 176.112 175.800 0.118 0.000 1.095 284 F CA -0.410 57.654 58.000 0.107 0.000 1.038 284 F CB 1.906 40.947 39.000 0.068 0.000 1.156 284 F HN 0.446 nan 8.300 nan 0.000 0.483 285 E N 2.366 122.772 120.200 0.342 0.000 2.281 285 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 285 E C -0.710 176.034 176.600 0.240 0.000 0.893 285 E CA -0.788 55.755 56.400 0.238 0.000 0.798 285 E CB 0.896 30.697 29.700 0.167 0.000 1.245 285 E HN 0.672 nan 8.360 nan 0.000 0.410 286 R N 2.647 123.260 120.500 0.189 0.000 3.416 286 R HA -0.279 4.061 4.340 -0.000 0.000 0.263 286 R C 0.601 177.022 176.300 0.201 0.000 1.053 286 R CA 1.152 57.351 56.100 0.166 0.000 0.705 286 R CB -2.807 27.575 30.300 0.136 0.000 1.124 286 R HN 0.944 nan 8.270 nan 0.000 0.444 287 G N -0.886 108.038 108.800 0.208 0.000 2.234 287 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.260 287 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.260 287 G C 0.011 175.108 174.900 0.327 0.000 0.987 287 G CA 0.440 45.644 45.100 0.174 0.000 0.625 287 G HN 0.535 nan 8.290 nan 0.000 0.532 288 F N 2.151 122.267 119.950 0.278 0.000 2.408 288 F HA 0.654 5.181 4.527 -0.000 0.000 0.344 288 F C 0.746 176.679 175.800 0.221 0.000 1.112 288 F CA -0.264 57.890 58.000 0.257 0.000 1.096 288 F CB 1.428 40.502 39.000 0.123 0.000 1.129 288 F HN 0.318 nan 8.300 nan 0.000 0.486 289 A N 5.954 128.729 122.820 -0.075 0.000 2.666 289 A HA 0.337 4.657 4.320 -0.000 0.000 0.301 289 A C 0.582 178.157 177.584 -0.014 0.000 1.470 289 A CA -0.337 51.413 52.037 -0.479 0.000 1.159 289 A CB -0.577 18.126 19.000 -0.494 0.000 1.116 289 A HN 0.757 nan 8.150 nan 0.000 0.548 290 V N 1.726 121.690 119.914 0.082 0.000 3.217 290 V HA 0.016 4.136 4.120 -0.000 0.000 0.264 290 V C 0.907 176.985 176.094 -0.027 0.000 1.135 290 V CA 1.668 64.044 62.300 0.125 0.000 1.142 290 V CB -1.078 30.793 31.823 0.081 0.000 0.754 290 V HN 0.881 nan 8.190 nan 0.000 0.484 291 E N 0.149 120.244 120.200 -0.175 0.000 2.466 291 E HA 0.413 4.762 4.350 -0.000 0.000 0.308 291 E C -1.747 174.578 176.600 -0.459 0.000 0.933 291 E CA -0.211 56.044 56.400 -0.241 0.000 0.800 291 E CB 1.892 31.489 29.700 -0.171 0.000 1.434 291 E HN 0.072 nan 8.360 nan 0.000 0.389 292 V N 4.662 124.346 119.914 -0.384 0.000 2.483 292 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 292 V C 0.075 175.951 176.094 -0.363 0.000 1.035 292 V CA -0.481 61.540 62.300 -0.465 0.000 0.896 292 V CB 1.544 33.105 31.823 -0.436 0.000 0.986 292 V HN 0.630 nan 8.190 nan 0.000 0.447 293 R N 2.734 123.022 120.500 -0.352 0.000 2.795 293 R HA 0.955 5.295 4.340 -0.000 0.000 0.268 293 R C -1.274 174.970 176.300 -0.095 0.000 1.041 293 R CA -1.005 55.005 56.100 -0.151 0.000 0.927 293 R CB 2.313 32.617 30.300 0.007 0.000 1.235 293 R HN 0.814 nan 8.270 nan 0.000 0.463 294 A N 0.345 123.142 122.820 -0.038 0.000 2.582 294 A HA 0.282 4.601 4.320 -0.000 0.000 0.297 294 A C -0.156 177.424 177.584 -0.006 0.000 1.059 294 A CA -0.746 51.276 52.037 -0.025 0.000 0.705 294 A CB 1.453 20.402 19.000 -0.085 0.000 1.279 294 A HN 0.866 nan 8.150 nan 0.000 0.404 295 E N 0.519 120.724 120.200 0.009 0.000 2.160 295 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 295 E C -0.062 176.535 176.600 -0.006 0.000 0.991 295 E CA 1.129 57.533 56.400 0.006 0.000 0.810 295 E CB -0.009 29.697 29.700 0.010 0.000 0.742 295 E HN 0.484 nan 8.360 nan 0.000 0.466 296 K N -1.092 119.300 120.400 -0.013 0.000 2.513 296 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 296 K C -0.219 176.363 176.600 -0.030 0.000 0.939 296 K CA -0.008 56.269 56.287 -0.017 0.000 0.793 296 K CB 2.229 34.725 32.500 -0.007 0.000 1.241 296 K HN 0.125 nan 8.250 nan 0.000 0.431 297 G N 1.879 110.658 108.800 -0.034 0.000 2.136 297 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 297 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 297 G C 0.746 175.604 174.900 -0.070 0.000 0.989 297 G CA 0.754 45.826 45.100 -0.046 0.000 0.682 297 G HN 0.817 nan 8.290 nan 0.000 0.522 298 E N 0.079 120.238 120.200 -0.069 0.000 2.070 298 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 298 E C 2.040 178.583 176.600 -0.096 0.000 1.004 298 E CA 1.654 58.000 56.400 -0.090 0.000 0.805 298 E CB -0.213 29.445 29.700 -0.069 0.000 0.744 298 E HN 0.740 nan 8.360 nan 0.000 0.451 299 E N -0.146 120.011 120.200 -0.071 0.000 2.068 299 E HA -0.258 4.092 4.350 -0.000 0.000 0.207 299 E C 2.238 178.790 176.600 -0.079 0.000 1.032 299 E CA 2.058 58.418 56.400 -0.067 0.000 0.839 299 E CB -0.152 29.519 29.700 -0.049 0.000 0.758 299 E HN 0.214 nan 8.360 nan 0.000 0.457 300 V N 1.266 121.135 119.914 -0.075 0.000 2.255 300 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 300 V C 2.412 178.438 176.094 -0.113 0.000 1.051 300 V CA 1.818 64.071 62.300 -0.079 0.000 1.018 300 V CB -0.592 31.193 31.823 -0.064 0.000 0.641 300 V HN 0.241 nan 8.190 nan 0.000 0.445 301 L N 0.189 121.325 121.223 -0.145 0.000 2.012 301 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 301 L C 2.639 179.365 176.870 -0.240 0.000 1.073 301 L CA 1.924 56.635 54.840 -0.214 0.000 0.748 301 L CB -0.697 41.203 42.059 -0.265 0.000 0.891 301 L HN 0.181 nan 8.230 nan 0.000 0.431 302 R N -0.844 119.535 120.500 -0.202 0.000 2.105 302 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 302 R C 2.353 178.559 176.300 -0.155 0.000 1.135 302 R CA 1.684 57.669 56.100 -0.191 0.000 0.967 302 R CB -0.364 29.849 30.300 -0.143 0.000 0.861 302 R HN 0.441 nan 8.270 nan 0.000 0.442 303 R N 0.356 120.781 120.500 -0.124 0.000 2.070 303 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 303 R C 2.362 178.599 176.300 -0.105 0.000 1.137 303 R CA 1.207 57.251 56.100 -0.094 0.000 0.945 303 R CB -0.527 29.730 30.300 -0.073 0.000 0.845 303 R HN 0.082 nan 8.270 nan 0.000 0.430 304 L N 0.816 121.965 121.223 -0.124 0.000 2.081 304 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 304 L C 1.944 178.720 176.870 -0.156 0.000 1.080 304 L CA 1.530 56.295 54.840 -0.124 0.000 0.754 304 L CB -0.154 41.824 42.059 -0.135 0.000 0.893 304 L HN 0.182 nan 8.230 nan 0.000 0.433 305 L N -1.347 119.739 121.223 -0.228 0.000 2.591 305 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 305 L C 0.991 177.758 176.870 -0.171 0.000 1.133 305 L CA 0.224 54.897 54.840 -0.279 0.000 0.880 305 L CB -0.211 41.558 42.059 -0.484 0.000 1.033 305 L HN 0.175 nan 8.230 nan 0.000 0.450 306 D N -1.199 119.132 120.400 -0.114 0.000 2.402 306 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 306 D C 1.617 177.898 176.300 -0.032 0.000 1.128 306 D CA 0.206 54.172 54.000 -0.056 0.000 0.833 306 D CB 0.693 41.462 40.800 -0.051 0.000 0.971 306 D HN 0.104 nan 8.370 nan 0.000 0.503 307 T N 0.933 115.463 114.554 -0.041 0.000 2.622 307 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 307 T C 0.732 175.433 174.700 0.001 0.000 1.047 307 T CA 1.607 63.694 62.100 -0.020 0.000 1.159 307 T CB 0.115 68.970 68.868 -0.021 0.000 0.863 307 T HN 0.483 nan 8.240 nan 0.000 0.422 308 D N -1.515 118.892 120.400 0.011 0.000 2.958 308 D HA 0.347 4.987 4.640 -0.000 0.000 0.306 308 D C 0.904 177.241 176.300 0.062 0.000 1.226 308 D CA -0.741 53.280 54.000 0.035 0.000 1.032 308 D CB 0.407 41.228 40.800 0.035 0.000 1.400 308 D HN 0.076 nan 8.370 nan 0.000 0.587 309 E N -0.313 119.942 120.200 0.091 0.000 2.006 309 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 309 E C 2.156 178.807 176.600 0.084 0.000 0.993 309 E CA 1.320 57.815 56.400 0.158 0.000 0.808 309 E CB -0.823 28.982 29.700 0.174 0.000 0.764 309 E HN 0.548 nan 8.360 nan 0.000 0.449 310 G N 0.724 109.563 108.800 0.065 0.000 2.517 310 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.222 310 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.222 310 G C 1.601 176.509 174.900 0.013 0.000 1.109 310 G CA 1.138 46.261 45.100 0.039 0.000 0.746 310 G HN 0.454 nan 8.290 nan 0.000 0.576 311 A N 0.961 123.779 122.820 -0.003 0.000 1.903 311 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 311 A C 2.179 179.729 177.584 -0.056 0.000 1.191 311 A CA 1.500 53.517 52.037 -0.033 0.000 0.638 311 A CB -0.280 18.679 19.000 -0.068 0.000 0.823 311 A HN 0.418 nan 8.150 nan 0.000 0.451 312 R N -0.498 119.892 120.500 -0.184 0.000 3.081 312 R HA 0.302 4.642 4.340 -0.000 0.000 0.280 312 R C -0.233 175.952 176.300 -0.192 0.000 1.372 312 R CA -0.047 55.896 56.100 -0.262 0.000 1.242 312 R CB 0.104 30.017 30.300 -0.646 0.000 1.316 312 R HN 0.384 nan 8.270 nan 0.000 0.585 313 R N 0.107 120.645 120.500 0.063 0.000 2.888 313 R HA 0.485 4.825 4.340 -0.000 0.000 0.264 313 R C -0.744 175.572 176.300 0.026 0.000 1.045 313 R CA -0.968 55.154 56.100 0.036 0.000 0.962 313 R CB 1.705 31.980 30.300 -0.042 0.000 1.210 313 R HN -0.013 nan 8.270 nan 0.000 0.479 314 L N -0.258 120.876 121.223 -0.148 0.000 2.343 314 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 314 L C 1.040 177.814 176.870 -0.161 0.000 1.056 314 L CA -0.125 54.564 54.840 -0.253 0.000 0.804 314 L CB 1.611 43.406 42.059 -0.440 0.000 1.203 314 L HN 0.932 nan 8.230 nan 0.000 0.440 315 G N 1.303 110.021 108.800 -0.137 0.000 4.165 315 G HA2 0.246 4.206 3.960 -0.000 0.000 0.287 315 G HA3 0.246 4.206 3.960 -0.000 0.000 0.287 315 G C -0.319 174.530 174.900 -0.085 0.000 1.019 315 G CA 0.051 45.106 45.100 -0.075 0.000 0.806 315 G HN 0.590 nan 8.290 nan 0.000 0.447 316 E N 0.099 120.206 120.200 -0.155 0.000 2.537 316 E HA 0.342 4.692 4.350 -0.000 0.000 0.301 316 E C -1.962 174.493 176.600 -0.241 0.000 0.990 316 E CA -0.423 55.885 56.400 -0.153 0.000 0.828 316 E CB 2.259 31.890 29.700 -0.115 0.000 1.243 316 E HN -0.050 nan 8.360 nan 0.000 0.414 317 V N 1.985 121.753 119.914 -0.243 0.000 2.487 317 V HA 0.893 5.013 4.120 -0.000 0.000 0.298 317 V C -0.375 175.602 176.094 -0.194 0.000 1.028 317 V CA -0.415 61.733 62.300 -0.253 0.000 0.860 317 V CB 1.328 33.021 31.823 -0.218 0.000 0.991 317 V HN 0.725 nan 8.190 nan 0.000 0.427 318 A N 5.373 128.041 122.820 -0.253 0.000 2.449 318 A HA 0.919 5.239 4.320 -0.000 0.000 0.302 318 A C -1.217 176.357 177.584 -0.016 0.000 1.048 318 A CA -0.579 51.369 52.037 -0.149 0.000 0.708 318 A CB 1.473 20.092 19.000 -0.634 0.000 1.274 318 A HN 0.785 nan 8.150 nan 0.000 0.410 319 L N 2.401 123.725 121.223 0.168 0.000 2.298 319 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 319 L C -1.049 175.858 176.870 0.060 0.000 1.013 319 L CA -0.877 53.998 54.840 0.059 0.000 0.824 319 L CB 1.571 43.633 42.059 0.005 0.000 1.221 319 L HN 0.412 nan 8.230 nan 0.000 0.418 320 V N 4.013 123.914 119.914 -0.021 0.000 2.409 320 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 320 V C -2.126 173.908 176.094 -0.100 0.000 1.017 320 V CA -1.695 60.618 62.300 0.021 0.000 0.841 320 V CB 1.673 33.551 31.823 0.091 0.000 1.003 320 V HN 0.591 nan 8.190 nan 0.000 0.426 321 P HA 0.068 nan 4.420 nan 0.000 0.263 321 P C 0.394 177.649 177.300 -0.075 0.000 1.195 321 P CA 0.112 63.100 63.100 -0.185 0.000 0.762 321 P CB 1.262 32.932 31.700 -0.049 0.000 0.799 322 A N 2.870 125.637 122.820 -0.088 0.000 2.310 322 A HA -0.019 4.300 4.320 -0.000 0.000 0.230 322 A C 0.912 178.478 177.584 -0.030 0.000 1.294 322 A CA 0.421 52.428 52.037 -0.049 0.000 0.898 322 A CB -1.083 17.885 19.000 -0.054 0.000 0.917 322 A HN 0.581 nan 8.150 nan 0.000 0.491 323 D N -1.395 118.993 120.400 -0.020 0.000 2.462 323 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 323 D C 0.180 176.479 176.300 -0.001 0.000 1.173 323 D CA -0.312 53.685 54.000 -0.006 0.000 0.831 323 D CB -0.564 40.237 40.800 0.002 0.000 1.001 323 D HN 0.472 nan 8.370 nan 0.000 0.499 324 N N -0.347 118.352 118.700 -0.002 0.000 2.408 324 N HA 0.267 5.007 4.740 -0.000 0.000 0.260 324 N C -1.829 173.670 175.510 -0.018 0.000 1.242 324 N CA -1.397 51.646 53.050 -0.012 0.000 0.959 324 N CB 1.022 39.509 38.487 0.000 0.000 1.201 324 N HN -0.330 nan 8.380 nan 0.000 0.511 325 P HA -0.108 nan 4.420 nan 0.000 0.213 325 P C 1.099 178.397 177.300 -0.004 0.000 1.170 325 P CA 1.517 64.604 63.100 -0.022 0.000 0.898 325 P CB 0.019 31.691 31.700 -0.047 0.000 0.787 326 I N -1.192 119.346 120.570 -0.053 0.000 2.423 326 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 326 I C 2.115 178.278 176.117 0.077 0.000 1.151 326 I CA 1.458 62.736 61.300 -0.037 0.000 1.421 326 I CB -0.672 37.226 38.000 -0.170 0.000 1.079 326 I HN -0.049 nan 8.210 nan 0.000 0.431 327 A N 0.706 123.544 122.820 0.030 0.000 1.935 327 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 327 A C 2.283 179.880 177.584 0.021 0.000 1.178 327 A CA 0.786 52.837 52.037 0.024 0.000 0.640 327 A CB -0.226 18.775 19.000 0.002 0.000 0.825 327 A HN 0.248 nan 8.150 nan 0.000 0.447 328 K N -0.021 120.395 120.400 0.025 0.000 2.209 328 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 328 K C 2.158 178.782 176.600 0.040 0.000 1.048 328 K CA 1.736 58.039 56.287 0.027 0.000 0.940 328 K CB -0.310 32.209 32.500 0.030 0.000 0.729 328 K HN 0.743 nan 8.250 nan 0.000 0.451 329 T N -2.097 112.498 114.554 0.069 0.000 2.857 329 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 329 T C 1.316 176.011 174.700 -0.007 0.000 1.048 329 T CA 0.702 62.849 62.100 0.079 0.000 1.139 329 T CB -0.471 68.508 68.868 0.185 0.000 0.874 329 T HN 0.292 nan 8.240 nan 0.000 0.455 330 G N 1.674 110.459 108.800 -0.026 0.000 2.370 330 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.295 330 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.295 330 G C -0.378 174.391 174.900 -0.218 0.000 1.045 330 G CA 0.375 45.418 45.100 -0.096 0.000 1.199 330 G HN 0.799 nan 8.290 nan 0.000 0.513 331 L N -1.308 119.706 121.223 -0.349 0.000 2.341 331 L HA 0.795 5.135 4.340 -0.000 0.000 0.254 331 L C 0.062 176.453 176.870 -0.799 0.000 1.040 331 L CA -1.620 52.829 54.840 -0.652 0.000 0.837 331 L CB 2.067 43.532 42.059 -0.990 0.000 1.425 331 L HN -0.036 nan 8.230 nan 0.000 0.414 332 V N 0.693 120.094 119.914 -0.853 0.000 2.357 332 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 332 V C -0.250 175.235 176.094 -1.014 0.000 1.018 332 V CA -0.055 61.692 62.300 -0.922 0.000 0.841 332 V CB 1.114 32.290 31.823 -1.078 0.000 0.991 332 V HN 0.554 nan 8.190 nan 0.000 0.437 333 F N 3.659 123.346 119.950 -0.437 0.000 2.727 333 F HA 0.353 4.880 4.527 -0.000 0.000 0.302 333 F C 1.118 176.925 175.800 0.012 0.000 1.097 333 F CA -0.821 56.962 58.000 -0.362 0.000 1.330 333 F CB -0.473 38.343 39.000 -0.307 0.000 1.084 333 F HN 0.483 nan 8.300 nan 0.000 0.578 334 F N 0.584 120.564 119.950 0.050 0.000 3.054 334 F HA -0.328 4.199 4.527 -0.000 0.000 0.264 334 F C 0.079 176.026 175.800 0.245 0.000 0.956 334 F CA 0.655 58.725 58.000 0.116 0.000 0.882 334 F CB -1.823 37.222 39.000 0.075 0.000 0.841 334 F HN 0.091 nan 8.300 nan 0.000 0.720 335 D N -0.975 119.673 120.400 0.413 0.000 2.787 335 D HA 0.379 5.019 4.640 -0.000 0.000 0.246 335 D C 0.964 177.448 176.300 0.306 0.000 1.150 335 D CA 0.136 54.385 54.000 0.414 0.000 0.864 335 D CB 1.294 42.454 40.800 0.600 0.000 1.481 335 D HN 0.022 nan 8.370 nan 0.000 0.509 336 T N 1.857 116.545 114.554 0.224 0.000 2.502 336 T HA -0.276 4.074 4.350 -0.000 0.000 0.258 336 T C 1.987 176.806 174.700 0.197 0.000 1.146 336 T CA 1.187 63.387 62.100 0.166 0.000 1.208 336 T CB -0.611 68.344 68.868 0.146 0.000 0.864 336 T HN 0.397 nan 8.240 nan 0.000 0.402 337 L N 0.354 121.715 121.223 0.230 0.000 2.166 337 L HA -0.216 4.124 4.340 -0.000 0.000 0.228 337 L C 2.238 179.286 176.870 0.297 0.000 1.101 337 L CA 2.020 57.019 54.840 0.265 0.000 0.821 337 L CB -1.250 41.000 42.059 0.318 0.000 0.908 337 L HN 0.319 nan 8.230 nan 0.000 0.447 338 F N -0.279 119.740 119.950 0.116 0.000 2.187 338 F HA -0.098 4.429 4.527 -0.000 0.000 0.295 338 F C 2.457 178.292 175.800 0.058 0.000 1.091 338 F CA 1.597 59.613 58.000 0.026 0.000 1.308 338 F CB -0.541 38.407 39.000 -0.087 0.000 1.030 338 F HN 0.201 nan 8.300 nan 0.000 0.487 339 D N -0.081 120.481 120.400 0.270 0.000 2.091 339 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 339 D C 2.108 178.399 176.300 -0.015 0.000 0.980 339 D CA 1.084 55.160 54.000 0.128 0.000 0.831 339 D CB -0.362 40.483 40.800 0.076 0.000 0.987 339 D HN 0.340 nan 8.370 nan 0.000 0.460 340 E N 0.565 120.717 120.200 -0.081 0.000 2.136 340 E HA -0.164 4.186 4.350 -0.000 0.000 0.202 340 E C 1.076 177.556 176.600 -0.201 0.000 1.019 340 E CA 0.824 57.025 56.400 -0.332 0.000 0.819 340 E CB -0.021 29.542 29.700 -0.229 0.000 0.739 340 E HN 0.274 nan 8.360 nan 0.000 0.458 341 N N -0.722 117.959 118.700 -0.032 0.000 2.295 341 N HA 0.107 4.847 4.740 -0.000 0.000 0.221 341 N C 0.736 176.249 175.510 0.004 0.000 1.129 341 N CA 0.103 53.171 53.050 0.030 0.000 0.836 341 N CB 0.875 39.376 38.487 0.022 0.000 1.040 341 N HN 0.075 nan 8.380 nan 0.000 0.494 342 A N 0.763 123.583 122.820 0.001 0.000 1.861 342 A HA 0.481 4.801 4.320 -0.000 0.000 0.212 342 A C 0.936 178.531 177.584 0.019 0.000 1.199 342 A CA 0.891 52.936 52.037 0.014 0.000 0.613 342 A CB 0.194 19.217 19.000 0.038 0.000 0.846 342 A HN 0.252 nan 8.150 nan 0.000 0.446 343 A N -1.401 121.437 122.820 0.030 0.000 2.594 343 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 343 A C -0.099 177.539 177.584 0.090 0.000 1.071 343 A CA -0.155 51.899 52.037 0.029 0.000 0.685 343 A CB 0.218 19.212 19.000 -0.010 0.000 1.285 343 A HN 0.568 nan 8.150 nan 0.000 0.405 344 S N 2.615 118.343 115.700 0.047 0.000 2.711 344 S HA 0.266 4.736 4.470 -0.000 0.000 0.320 344 S C 0.129 174.739 174.600 0.017 0.000 1.240 344 S CA 0.869 59.091 58.200 0.036 0.000 1.034 344 S CB -0.470 62.732 63.200 0.003 0.000 0.741 344 S HN 0.973 nan 8.310 nan 0.000 0.496 345 H N -0.214 118.764 119.070 -0.153 0.000 2.977 345 H HA 0.788 5.344 4.556 -0.000 0.000 0.350 345 H C -1.285 173.817 175.328 -0.376 0.000 1.238 345 H CA -1.233 54.642 56.048 -0.289 0.000 1.124 345 H CB 0.995 30.639 29.762 -0.196 0.000 1.866 345 H HN 0.465 nan 8.280 nan 0.000 0.550 346 I N 0.596 120.877 120.570 -0.482 0.000 2.785 346 I HA 0.670 4.840 4.170 -0.000 0.000 0.302 346 I C -1.012 174.877 176.117 -0.380 0.000 1.069 346 I CA -0.540 60.427 61.300 -0.554 0.000 1.045 346 I CB 1.851 39.378 38.000 -0.788 0.000 1.236 346 I HN 0.941 nan 8.210 nan 0.000 0.429 347 A N 5.502 128.140 122.820 -0.303 0.000 2.427 347 A HA 0.741 5.060 4.320 -0.000 0.000 0.298 347 A C -1.443 176.033 177.584 -0.180 0.000 1.036 347 A CA -0.409 51.520 52.037 -0.180 0.000 0.701 347 A CB 0.485 19.274 19.000 -0.351 0.000 1.250 347 A HN 0.410 nan 8.150 nan 0.000 0.412 348 F N 1.730 121.674 119.950 -0.010 0.000 2.389 348 F HA 0.623 5.150 4.527 -0.000 0.000 0.337 348 F C 1.350 177.114 175.800 -0.059 0.000 1.112 348 F CA 1.335 59.327 58.000 -0.013 0.000 1.192 348 F CB 1.219 40.217 39.000 -0.004 0.000 1.185 348 F HN 1.296 nan 8.300 nan 0.000 0.552 349 G N 1.393 110.305 108.800 0.186 0.000 2.500 349 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.209 349 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.209 349 G C -0.944 174.041 174.900 0.141 0.000 1.283 349 G CA -1.036 44.150 45.100 0.143 0.000 0.960 349 G HN 0.755 nan 8.290 nan 0.000 0.528 350 Q N 0.299 120.192 119.800 0.155 0.000 2.304 350 Q HA 0.498 4.838 4.340 -0.000 0.000 0.301 350 Q C 0.421 176.468 176.000 0.078 0.000 1.063 350 Q CA 1.239 57.117 55.803 0.126 0.000 0.947 350 Q CB 0.482 29.276 28.738 0.094 0.000 1.201 350 Q HN 1.866 nan 8.270 nan 0.000 0.389 351 A N 5.020 127.909 122.820 0.115 0.000 2.260 351 A HA 0.405 4.725 4.320 -0.000 0.000 0.314 351 A C -1.330 176.370 177.584 0.194 0.000 1.257 351 A CA -0.611 51.467 52.037 0.068 0.000 0.871 351 A CB 0.310 19.363 19.000 0.088 0.000 1.166 351 A HN 0.691 nan 8.150 nan 0.000 0.522 352 Y N 2.093 122.455 120.300 0.103 0.000 2.802 352 Y HA -0.074 4.476 4.550 -0.000 0.000 0.333 352 Y C 2.011 178.032 175.900 0.203 0.000 1.244 352 Y CA 0.728 58.894 58.100 0.110 0.000 1.558 352 Y CB 0.129 38.664 38.460 0.125 0.000 1.233 352 Y HN 0.880 nan 8.280 nan 0.000 0.547 353 Q N 1.533 121.551 119.800 0.363 0.000 2.508 353 Q HA -0.178 4.162 4.340 -0.000 0.000 0.214 353 Q C 0.365 176.536 176.000 0.284 0.000 0.979 353 Q CA 1.655 57.677 55.803 0.365 0.000 0.911 353 Q CB -0.314 28.537 28.738 0.188 0.000 0.969 353 Q HN 0.830 nan 8.270 nan 0.000 0.504 354 E N 0.386 120.747 120.200 0.269 0.000 2.516 354 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 354 E C 0.629 177.349 176.600 0.201 0.000 1.069 354 E CA 0.297 56.833 56.400 0.227 0.000 0.876 354 E CB 0.014 29.866 29.700 0.254 0.000 0.843 354 E HN 0.418 nan 8.360 nan 0.000 0.530 355 N N 0.449 119.277 118.700 0.214 0.000 2.220 355 N HA 0.122 4.862 4.740 -0.000 0.000 0.195 355 N C -0.204 175.362 175.510 0.094 0.000 1.123 355 N CA 0.162 53.289 53.050 0.128 0.000 0.874 355 N CB 0.881 39.444 38.487 0.126 0.000 0.995 355 N HN 0.174 nan 8.380 nan 0.000 0.498 356 L N 1.921 123.219 121.223 0.126 0.000 2.262 356 L HA 0.254 4.594 4.340 -0.000 0.000 0.288 356 L C 0.663 177.590 176.870 0.095 0.000 1.035 356 L CA -0.441 54.453 54.840 0.090 0.000 0.820 356 L CB 1.305 43.415 42.059 0.086 0.000 1.204 356 L HN -0.006 nan 8.230 nan 0.000 0.424 357 E N 3.320 123.560 120.200 0.068 0.000 2.558 357 E HA 0.288 4.638 4.350 -0.000 0.000 0.255 357 E C 0.515 177.149 176.600 0.057 0.000 0.968 357 E CA 0.853 57.288 56.400 0.058 0.000 0.939 357 E CB 0.490 30.210 29.700 0.033 0.000 0.921 357 E HN 0.803 nan 8.360 nan 0.000 0.477 363 E N 0.281 120.539 120.200 0.097 0.000 2.290 363 E HA 0.347 4.697 4.350 -0.000 0.000 0.197 363 E C 2.382 179.057 176.600 0.125 0.000 0.948 363 E CA 0.534 56.995 56.400 0.101 0.000 0.895 363 E CB 0.515 30.256 29.700 0.067 0.000 0.865 363 E HN 0.345 nan 8.360 nan 0.000 0.486 364 A N 0.285 123.182 122.820 0.129 0.000 2.235 364 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 364 A C 1.556 179.238 177.584 0.163 0.000 1.172 364 A CA 0.345 52.454 52.037 0.120 0.000 0.786 364 A CB -0.433 18.626 19.000 0.098 0.000 0.804 364 A HN 0.258 nan 8.150 nan 0.000 0.479 365 F N 0.283 120.254 119.950 0.036 0.000 2.179 365 F HA 0.060 4.587 4.527 -0.000 0.000 0.292 365 F C 2.178 177.997 175.800 0.032 0.000 1.089 365 F CA 1.436 59.458 58.000 0.037 0.000 1.295 365 F CB -0.072 38.947 39.000 0.033 0.000 1.041 365 F HN 0.209 nan 8.300 nan 0.000 0.487 366 R N 0.426 121.062 120.500 0.226 0.000 2.285 366 R HA -0.083 4.256 4.340 -0.000 0.000 0.213 366 R C 1.707 178.027 176.300 0.034 0.000 1.068 366 R CA 1.010 57.172 56.100 0.105 0.000 1.004 366 R CB -0.049 30.335 30.300 0.139 0.000 0.873 366 R HN 0.286 nan 8.270 nan 0.000 0.467 367 K N -0.537 119.894 120.400 0.051 0.000 2.168 367 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 367 K C 1.980 178.620 176.600 0.066 0.000 1.049 367 K CA 0.319 56.642 56.287 0.060 0.000 0.974 367 K CB 0.089 32.629 32.500 0.066 0.000 0.792 367 K HN 0.001 nan 8.250 nan 0.000 0.463 368 R N -0.106 120.406 120.500 0.021 0.000 2.285 368 R HA -0.086 4.253 4.340 -0.000 0.000 0.213 368 R C 0.544 176.882 176.300 0.062 0.000 1.068 368 R CA 1.208 57.321 56.100 0.021 0.000 1.004 368 R CB 0.200 30.480 30.300 -0.033 0.000 0.873 368 R HN 0.441 nan 8.270 nan 0.000 0.467 369 G N -1.457 107.309 108.800 -0.055 0.000 2.205 369 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.180 369 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.180 369 G C 0.206 174.867 174.900 -0.397 0.000 1.004 369 G CA -0.365 44.586 45.100 -0.250 0.000 0.670 369 G HN 0.544 nan 8.290 nan 0.000 0.496 370 G N 0.037 108.488 108.800 -0.581 0.000 2.441 370 G HA2 0.420 4.380 3.960 -0.000 0.000 0.243 370 G HA3 0.420 4.380 3.960 -0.000 0.000 0.243 370 G C -0.104 174.628 174.900 -0.279 0.000 1.281 370 G CA 0.442 45.011 45.100 -0.884 0.000 0.854 370 G HN 0.516 nan 8.290 nan 0.000 0.560 371 N N -0.012 118.654 118.700 -0.057 0.000 2.430 371 N HA 0.298 5.038 4.740 -0.000 0.000 0.292 371 N C -0.622 175.018 175.510 0.218 0.000 1.051 371 N CA -0.581 52.506 53.050 0.061 0.000 0.917 371 N CB 1.539 40.024 38.487 -0.002 0.000 1.164 371 N HN 0.572 nan 8.380 nan 0.000 0.484 372 E N 2.418 122.726 120.200 0.181 0.000 2.176 372 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 372 E C -1.479 175.178 176.600 0.095 0.000 0.893 372 E CA -0.533 55.960 56.400 0.154 0.000 0.761 372 E CB 0.944 30.727 29.700 0.138 0.000 1.133 372 E HN 0.503 nan 8.360 nan 0.000 0.409 373 S N 3.229 118.978 115.700 0.081 0.000 2.655 373 S HA 0.250 4.719 4.470 -0.000 0.000 0.266 373 S C -0.077 174.557 174.600 0.057 0.000 1.149 373 S CA -0.625 57.613 58.200 0.064 0.000 0.818 373 S CB 0.715 63.954 63.200 0.066 0.000 1.130 373 S HN 0.604 nan 8.310 nan 0.000 0.476 374 L N 1.460 122.710 121.223 0.046 0.000 2.202 374 L HA 0.262 4.601 4.340 -0.000 0.000 0.205 374 L C 0.575 177.479 176.870 0.057 0.000 1.083 374 L CA 0.752 55.617 54.840 0.040 0.000 0.790 374 L CB 0.157 42.230 42.059 0.025 0.000 0.942 374 L HN 0.602 nan 8.230 nan 0.000 0.452 375 V N -3.256 116.695 119.914 0.061 0.000 2.612 375 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 375 V C -0.824 175.356 176.094 0.144 0.000 1.046 375 V CA -0.668 61.678 62.300 0.077 0.000 0.946 375 V CB 1.446 33.283 31.823 0.025 0.000 1.003 375 V HN 0.136 nan 8.190 nan 0.000 0.459 376 H N 2.129 121.222 119.070 0.038 0.000 2.917 376 H HA 0.663 5.219 4.556 -0.000 0.000 0.279 376 H C -1.327 174.042 175.328 0.068 0.000 1.211 376 H CA -0.293 55.776 56.048 0.034 0.000 1.534 376 H CB 1.204 30.965 29.762 -0.002 0.000 1.581 376 H HN 0.683 nan 8.280 nan 0.000 0.510 377 V N 4.858 124.721 119.914 -0.085 0.000 2.370 377 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 377 V C -0.254 175.869 176.094 0.048 0.000 1.029 377 V CA -0.622 61.682 62.300 0.007 0.000 0.870 377 V CB 1.378 33.232 31.823 0.052 0.000 0.984 377 V HN 0.737 nan 8.190 nan 0.000 0.451 378 D N 5.824 126.252 120.400 0.048 0.000 2.303 378 D HA 0.364 5.004 4.640 -0.000 0.000 0.236 378 D C -0.807 175.648 176.300 0.260 0.000 1.068 378 D CA -0.142 53.920 54.000 0.103 0.000 0.830 378 D CB 1.820 42.609 40.800 -0.018 0.000 1.109 378 D HN 0.634 nan 8.370 nan 0.000 0.496 379 W N 1.311 122.615 121.300 0.006 0.000 2.819 379 W HA 0.534 5.194 4.660 -0.000 0.000 0.337 379 W C -1.095 175.429 176.519 0.008 0.000 1.077 379 W CA -1.337 56.014 57.345 0.009 0.000 1.226 379 W CB 0.150 29.643 29.460 0.055 0.000 1.419 379 W HN 0.015 nan 8.180 nan 0.000 0.502 380 M N 4.133 123.770 119.600 0.062 0.000 2.250 380 M HA 0.258 4.738 4.480 -0.000 0.000 0.344 380 M C 1.123 177.317 176.300 -0.178 0.000 1.150 380 M CA -0.487 54.767 55.300 -0.077 0.000 1.147 380 M CB 0.845 33.430 32.600 -0.025 0.000 1.498 380 M HN 0.543 nan 8.290 nan 0.000 0.461 381 I N -1.725 118.677 120.570 -0.279 0.000 4.774 381 I HA 0.462 4.632 4.170 -0.000 0.000 0.330 381 I C 0.899 176.910 176.117 -0.175 0.000 1.287 381 I CA -0.373 60.750 61.300 -0.295 0.000 1.311 381 I CB -0.069 37.600 38.000 -0.552 0.000 1.315 381 I HN 0.610 nan 8.210 nan 0.000 0.459 382 G N 2.206 110.924 108.800 -0.137 0.000 2.491 382 G HA2 0.423 4.383 3.960 -0.000 0.000 0.238 382 G HA3 0.423 4.383 3.960 -0.000 0.000 0.238 382 G C -0.141 174.724 174.900 -0.057 0.000 1.277 382 G CA 0.730 45.789 45.100 -0.069 0.000 0.851 382 G HN 0.639 nan 8.290 nan 0.000 0.573 383 S N -0.313 115.356 115.700 -0.051 0.000 2.790 383 S HA 0.328 4.798 4.470 -0.000 0.000 0.292 383 S C 0.576 175.146 174.600 -0.049 0.000 1.197 383 S CA -0.273 57.900 58.200 -0.046 0.000 0.851 383 S CB 1.348 64.525 63.200 -0.038 0.000 1.217 383 S HN 0.526 nan 8.310 nan 0.000 0.526 384 E N 0.072 120.247 120.200 -0.042 0.000 2.482 384 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 384 E C 0.319 176.895 176.600 -0.040 0.000 1.047 384 E CA 0.640 57.015 56.400 -0.041 0.000 0.869 384 E CB 0.051 29.731 29.700 -0.032 0.000 0.836 384 E HN 0.610 nan 8.360 nan 0.000 0.520 385 E N 0.056 120.233 120.200 -0.038 0.000 2.869 385 E HA 0.082 4.432 4.350 -0.000 0.000 0.207 385 E C -0.688 175.890 176.600 -0.037 0.000 0.986 385 E CA -0.307 56.073 56.400 -0.034 0.000 1.131 385 E CB 0.592 30.276 29.700 -0.026 0.000 1.098 385 E HN 0.080 nan 8.360 nan 0.000 0.459 386 M N 2.456 122.028 119.600 -0.045 0.000 2.063 386 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 386 M C -1.158 175.101 176.300 -0.069 0.000 1.180 386 M CA -0.428 54.848 55.300 -0.041 0.000 1.059 386 M CB 0.356 32.941 32.600 -0.025 0.000 1.544 386 M HN -0.208 nan 8.290 nan 0.000 0.447 387 D N 4.047 124.404 120.400 -0.071 0.000 2.210 387 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 387 D C -0.901 175.306 176.300 -0.155 0.000 1.062 387 D CA -0.064 53.879 54.000 -0.095 0.000 0.891 387 D CB 1.758 42.523 40.800 -0.059 0.000 1.186 387 D HN 0.393 nan 8.370 nan 0.000 0.432 388 V N 2.676 122.468 119.914 -0.203 0.000 2.577 388 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 388 V C -0.350 175.615 176.094 -0.216 0.000 1.042 388 V CA -0.851 61.249 62.300 -0.333 0.000 0.872 388 V CB 2.368 33.881 31.823 -0.516 0.000 0.998 388 V HN 0.428 nan 8.190 nan 0.000 0.423 389 D N 2.382 122.687 120.400 -0.158 0.000 2.414 389 D HA 0.683 5.323 4.640 -0.000 0.000 0.241 389 D C -0.053 176.202 176.300 -0.075 0.000 1.008 389 D CA -0.215 53.769 54.000 -0.027 0.000 1.001 389 D CB 2.732 43.588 40.800 0.094 0.000 1.277 389 D HN 0.756 nan 8.370 nan 0.000 0.538 390 G N 0.477 109.308 108.800 0.052 0.000 2.626 390 G HA2 0.578 4.538 3.960 -0.000 0.000 0.304 390 G HA3 0.578 4.538 3.960 -0.000 0.000 0.304 390 G C -0.656 174.521 174.900 0.462 0.000 1.385 390 G CA -0.495 44.641 45.100 0.060 0.000 0.957 390 G HN 0.262 nan 8.290 nan 0.000 0.504 391 L N 1.405 122.847 121.223 0.365 0.000 2.334 391 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 391 L C -0.384 176.639 176.870 0.255 0.000 1.036 391 L CA -1.131 53.893 54.840 0.306 0.000 0.807 391 L CB 1.193 43.369 42.059 0.195 0.000 1.231 391 L HN 0.415 nan 8.230 nan 0.000 0.438 392 Y N -0.240 120.119 120.300 0.099 0.000 2.496 392 Y HA 0.093 4.643 4.550 -0.000 0.000 0.325 392 Y C 1.391 177.328 175.900 0.062 0.000 1.271 392 Y CA -0.419 57.694 58.100 0.022 0.000 1.368 392 Y CB 0.636 39.049 38.460 -0.079 0.000 1.415 392 Y HN 0.617 nan 8.280 nan 0.000 0.527 393 E N 0.191 120.470 120.200 0.132 0.000 2.338 393 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 393 E C 0.539 177.126 176.600 -0.020 0.000 1.007 393 E CA 1.513 57.854 56.400 -0.098 0.000 0.849 393 E CB 0.008 29.545 29.700 -0.272 0.000 0.774 393 E HN 0.821 nan 8.360 nan 0.000 0.506 394 D N -2.225 118.195 120.400 0.035 0.000 2.346 394 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 394 D C 1.328 177.647 176.300 0.031 0.000 1.001 394 D CA 0.808 54.813 54.000 0.008 0.000 0.871 394 D CB 0.528 41.312 40.800 -0.027 0.000 0.943 394 D HN 0.215 nan 8.370 nan 0.000 0.518 395 G N -0.741 108.108 108.800 0.081 0.000 2.316 395 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 395 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 395 G C 0.429 175.377 174.900 0.080 0.000 0.999 395 G CA -0.031 45.113 45.100 0.073 0.000 0.649 395 G HN 0.366 nan 8.290 nan 0.000 0.489 396 T N 2.716 117.303 114.554 0.056 0.000 2.908 396 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 396 T C 0.601 175.410 174.700 0.181 0.000 1.019 396 T CA 0.835 62.949 62.100 0.024 0.000 1.152 396 T CB 0.362 69.129 68.868 -0.169 0.000 0.966 396 T HN 0.783 nan 8.240 nan 0.000 0.540 397 R N 0.980 121.570 120.500 0.149 0.000 2.437 397 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 397 R C -0.987 175.445 176.300 0.221 0.000 0.955 397 R CA -0.923 55.308 56.100 0.218 0.000 0.851 397 R CB 0.662 31.045 30.300 0.137 0.000 1.161 397 R HN 0.466 nan 8.270 nan 0.000 0.446 398 T N 2.411 117.161 114.554 0.326 0.000 2.749 398 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 398 T C -2.177 172.668 174.700 0.243 0.000 0.970 398 T CA -1.927 60.352 62.100 0.299 0.000 0.980 398 T CB 1.287 70.400 68.868 0.408 0.000 0.924 398 T HN 0.493 nan 8.240 nan 0.000 0.456 399 P HA 0.179 nan 4.420 nan 0.000 0.267 399 P C -0.002 177.377 177.300 0.131 0.000 1.205 399 P CA -0.268 62.898 63.100 0.111 0.000 0.765 399 P CB 1.245 32.994 31.700 0.081 0.000 0.828 400 L N 2.119 123.381 121.223 0.065 0.000 2.515 400 L HA 0.305 4.645 4.340 -0.000 0.000 0.202 400 L C 1.268 178.164 176.870 0.043 0.000 1.056 400 L CA 0.724 55.621 54.840 0.095 0.000 0.847 400 L CB 0.120 42.156 42.059 -0.040 0.000 1.131 400 L HN 0.353 nan 8.230 nan 0.000 0.484 401 M N -0.632 118.906 119.600 -0.104 0.000 2.501 401 M HA 0.475 4.955 4.480 -0.000 0.000 0.293 401 M C -1.363 174.867 176.300 -0.117 0.000 1.192 401 M CA -0.573 54.623 55.300 -0.174 0.000 0.886 401 M CB 2.953 35.328 32.600 -0.375 0.000 1.710 401 M HN -0.157 nan 8.290 nan 0.000 0.457 402 R N 1.261 121.705 120.500 -0.093 0.000 2.604 402 R HA 0.478 4.818 4.340 -0.000 0.000 0.281 402 R C -0.620 175.642 176.300 -0.064 0.000 1.020 402 R CA -0.772 55.291 56.100 -0.061 0.000 0.899 402 R CB 1.872 32.156 30.300 -0.026 0.000 1.205 402 R HN 0.767 nan 8.270 nan 0.000 0.450 403 R N 0.888 121.355 120.500 -0.056 0.000 3.484 403 R HA -0.299 4.041 4.340 -0.000 0.000 0.260 403 R C 0.677 176.937 176.300 -0.066 0.000 1.053 403 R CA 1.129 57.199 56.100 -0.050 0.000 0.703 403 R CB -1.425 28.855 30.300 -0.032 0.000 1.089 403 R HN 1.171 nan 8.270 nan 0.000 0.459 404 G N -0.817 107.924 108.800 -0.099 0.000 2.225 404 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 404 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 404 G C 0.225 175.017 174.900 -0.179 0.000 0.988 404 G CA 0.606 45.626 45.100 -0.134 0.000 0.625 404 G HN 0.425 nan 8.290 nan 0.000 0.527 405 R N -0.862 119.561 120.500 -0.129 0.000 2.573 405 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 405 R C -0.250 175.997 176.300 -0.089 0.000 1.009 405 R CA -0.787 55.255 56.100 -0.097 0.000 1.059 405 R CB 0.845 31.139 30.300 -0.011 0.000 1.112 405 R HN 0.211 nan 8.270 nan 0.000 0.517 406 W N 0.444 121.715 121.300 -0.049 0.000 2.170 406 W HA 0.106 4.766 4.660 -0.000 0.000 0.336 406 W C 0.916 177.395 176.519 -0.066 0.000 1.283 406 W CA -0.366 56.938 57.345 -0.067 0.000 1.224 406 W CB 0.663 30.075 29.460 -0.080 0.000 1.132 406 W HN 0.285 nan 8.180 nan 0.000 0.571 407 V N 3.369 123.429 119.914 0.243 0.000 3.604 407 V HA 0.026 4.146 4.120 -0.000 0.000 0.277 407 V C 0.549 176.671 176.094 0.045 0.000 1.399 407 V CA -0.103 62.262 62.300 0.109 0.000 1.034 407 V CB -0.811 31.056 31.823 0.073 0.000 0.824 407 V HN 0.605 nan 8.190 nan 0.000 0.439 408 V N 0.000 119.941 119.914 0.045 0.000 2.409 408 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 408 V CA 0.000 62.159 62.300 -0.235 0.000 1.235 408 V CB 0.000 31.637 31.823 -0.310 0.000 1.184 408 V HN 0.000 nan 8.190 nan 0.000 0.556