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 2bfg_1_G DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNAP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.870 174.900 -0.050 0.000 0.946 2 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 3 V N 0.287 120.173 119.914 -0.046 0.000 2.439 3 V HA 0.591 4.711 4.120 0.000 0.000 0.282 3 V C 0.054 176.083 176.094 -0.108 0.000 1.039 3 V CA -0.676 61.592 62.300 -0.054 0.000 0.913 3 V CB 1.352 33.160 31.823 -0.025 0.000 0.983 3 V HN 0.605 nan 8.190 nan 0.000 0.460 4 V N 4.869 124.680 119.914 -0.172 0.000 2.378 4 V HA 0.364 4.484 4.120 0.000 0.000 0.288 4 V C 0.024 175.940 176.094 -0.296 0.000 1.016 4 V CA -0.756 61.343 62.300 -0.335 0.000 0.840 4 V CB 1.510 33.012 31.823 -0.536 0.000 0.994 4 V HN 0.854 nan 8.190 nan 0.000 0.431 5 N N 3.710 122.258 118.700 -0.254 0.000 2.420 5 N HA 0.253 4.993 4.740 0.000 0.000 0.249 5 N C -0.406 174.971 175.510 -0.222 0.000 1.033 5 N CA -0.231 52.712 53.050 -0.178 0.000 0.944 5 N CB 2.077 40.505 38.487 -0.099 0.000 1.113 5 N HN 0.403 nan 8.380 nan 0.000 0.502 6 V N 4.975 124.769 119.914 -0.200 0.000 2.446 6 V HA 0.109 4.229 4.120 0.000 0.000 0.276 6 V C -1.753 174.316 176.094 -0.043 0.000 1.030 6 V CA -1.232 60.989 62.300 -0.131 0.000 1.033 6 V CB 0.384 32.146 31.823 -0.101 0.000 0.993 6 V HN 0.458 nan 8.190 nan 0.000 0.477 7 P HA 0.056 nan 4.420 nan 0.000 0.266 7 P C 0.835 178.144 177.300 0.015 0.000 1.193 7 P CA 0.116 63.228 63.100 0.021 0.000 0.770 7 P CB 0.488 32.218 31.700 0.050 0.000 0.836 8 S N 0.323 116.029 115.700 0.010 0.000 2.461 8 S HA 0.017 4.487 4.470 0.000 0.000 0.228 8 S C 0.639 175.249 174.600 0.016 0.000 1.005 8 S CA 0.543 58.748 58.200 0.008 0.000 0.942 8 S CB -0.359 62.844 63.200 0.005 0.000 0.776 8 S HN 0.442 nan 8.310 nan 0.000 0.514 9 N N 0.106 118.820 118.700 0.022 0.000 2.284 9 N HA 0.584 5.324 4.740 0.000 0.000 0.289 9 N C -1.063 174.468 175.510 0.035 0.000 1.179 9 N CA -0.456 52.611 53.050 0.027 0.000 0.774 9 N CB 2.202 40.703 38.487 0.024 0.000 1.548 9 N HN 0.316 nan 8.380 nan 0.000 0.473 10 G N -0.008 108.815 108.800 0.039 0.000 2.591 10 G HA2 0.314 4.274 3.960 0.000 0.000 0.306 10 G HA3 0.314 4.274 3.960 0.000 0.000 0.306 10 G C 0.572 175.496 174.900 0.040 0.000 1.334 10 G CA -0.332 44.794 45.100 0.043 0.000 0.981 10 G HN 0.481 nan 8.290 nan 0.000 0.491 11 R N 0.474 120.996 120.500 0.037 0.000 2.092 11 R HA -0.009 4.331 4.340 0.000 0.000 0.231 11 R C 0.765 177.090 176.300 0.040 0.000 1.119 11 R CA 1.259 57.379 56.100 0.034 0.000 0.970 11 R CB 0.016 30.334 30.300 0.029 0.000 0.864 11 R HN 0.499 nan 8.270 nan 0.000 0.440 12 E N 0.992 121.220 120.200 0.046 0.000 2.283 12 E HA 0.186 4.536 4.350 0.000 0.000 0.267 12 E C -0.618 176.030 176.600 0.080 0.000 1.045 12 E CA -0.550 55.884 56.400 0.056 0.000 0.884 12 E CB 0.839 30.573 29.700 0.055 0.000 1.106 12 E HN -0.017 nan 8.360 nan 0.000 0.408 13 K N 1.241 121.694 120.400 0.087 0.000 2.185 13 K HA 0.292 4.612 4.320 0.000 0.000 0.269 13 K C -0.249 176.455 176.600 0.174 0.000 0.987 13 K CA -0.829 55.528 56.287 0.117 0.000 0.865 13 K CB 0.716 33.264 32.500 0.080 0.000 1.090 13 K HN 0.383 nan 8.250 nan 0.000 0.450 14 F N 3.696 123.690 119.950 0.075 0.000 2.472 14 F HA 0.113 4.640 4.527 0.000 0.000 0.364 14 F C 0.369 176.264 175.800 0.159 0.000 1.090 14 F CA -0.113 57.952 58.000 0.108 0.000 1.188 14 F CB 0.404 39.462 39.000 0.097 0.000 1.105 14 F HN 0.278 nan 8.300 nan 0.000 0.536 15 K N 5.819 125.987 120.400 -0.386 0.000 2.090 15 K HA 0.232 4.552 4.320 0.000 0.000 0.250 15 K C 0.588 176.977 176.600 -0.351 0.000 1.004 15 K CA -0.851 55.284 56.287 -0.254 0.000 0.919 15 K CB 1.013 33.444 32.500 -0.114 0.000 1.045 15 K HN 0.568 nan 8.250 nan 0.000 0.471 16 K N 1.586 121.925 120.400 -0.102 0.000 2.504 16 K HA 0.000 4.320 4.320 0.000 0.000 0.199 16 K C 0.511 176.991 176.600 -0.200 0.000 1.028 16 K CA 0.085 56.322 56.287 -0.084 0.000 1.164 16 K CB -0.088 32.375 32.500 -0.062 0.000 0.877 16 K HN 0.430 nan 8.250 nan 0.000 0.508 17 N N 1.835 120.500 118.700 -0.059 0.000 2.060 17 N HA -0.226 4.514 4.740 0.000 0.000 0.195 17 N C 1.522 176.952 175.510 -0.133 0.000 1.028 17 N CA 1.561 54.612 53.050 0.002 0.000 0.861 17 N CB -0.476 38.114 38.487 0.171 0.000 1.029 17 N HN 0.532 nan 8.380 nan 0.000 0.428 18 W N 2.288 123.469 121.300 -0.199 0.000 2.341 18 W HA -0.164 4.496 4.660 0.000 0.000 0.283 18 W C 0.535 176.910 176.519 -0.240 0.000 1.215 18 W CA 1.212 58.203 57.345 -0.590 0.000 1.211 18 W CB -0.602 28.790 29.460 -0.114 0.000 1.131 18 W HN 0.279 nan 8.180 nan 0.000 0.552 19 K N -0.888 118.749 120.400 -1.272 0.000 2.537 19 K HA 0.140 4.460 4.320 0.000 0.000 0.206 19 K C 1.237 177.658 176.600 -0.299 0.000 1.041 19 K CA -0.489 55.223 56.287 -0.958 0.000 1.090 19 K CB -0.996 30.295 32.500 -2.016 0.000 0.833 19 K HN -0.046 nan 8.250 nan 0.000 0.493 20 F N 1.173 120.948 119.950 -0.290 0.000 2.134 20 F HA -0.009 4.518 4.527 0.000 0.000 0.299 20 F C 0.544 176.381 175.800 0.063 0.000 1.097 20 F CA 0.526 58.467 58.000 -0.098 0.000 1.264 20 F CB 0.258 39.190 39.000 -0.114 0.000 1.001 20 F HN 0.269 nan 8.300 nan 0.000 0.479 21 C N 0.247 119.593 119.300 0.077 0.000 2.994 21 C HA 0.752 5.212 4.460 0.000 0.000 0.305 21 C C -1.032 173.780 174.990 -0.297 0.000 1.251 21 C CA -0.789 58.167 59.018 -0.102 0.000 1.478 21 C CB 0.865 28.613 27.740 0.014 0.000 1.922 21 C HN 0.113 nan 8.230 nan 0.000 0.472 22 V N 3.349 122.905 119.914 -0.597 0.000 3.007 22 V HA 0.892 5.012 4.120 0.000 0.000 0.311 22 V C 0.400 176.211 176.094 -0.472 0.000 1.120 22 V CA 0.545 62.360 62.300 -0.810 0.000 0.980 22 V CB 2.187 32.928 31.823 -1.804 0.000 1.033 22 V HN 1.316 nan 8.190 nan 0.000 0.429 23 G N 1.551 110.152 108.800 -0.333 0.000 2.476 23 G HA2 0.579 4.539 3.960 0.000 0.000 0.286 23 G HA3 0.579 4.539 3.960 0.000 0.000 0.286 23 G C -0.417 174.269 174.900 -0.356 0.000 1.177 23 G CA 0.196 45.143 45.100 -0.254 0.000 0.870 23 G HN 1.007 nan 8.290 nan 0.000 0.528 24 T N -0.866 113.419 114.554 -0.448 0.000 2.900 24 T HA 0.625 4.975 4.350 0.000 0.000 0.303 24 T C 0.760 175.214 174.700 -0.410 0.000 1.142 24 T CA 0.359 62.311 62.100 -0.246 0.000 1.007 24 T CB 1.090 70.047 68.868 0.148 0.000 1.156 24 T HN 1.012 nan 8.240 nan 0.000 0.490 25 G N 2.191 110.895 108.800 -0.160 0.000 2.794 25 G HA2 0.310 4.270 3.960 0.000 0.000 0.249 25 G HA3 0.310 4.270 3.960 0.000 0.000 0.249 25 G C 0.192 175.011 174.900 -0.136 0.000 1.236 25 G CA -0.504 44.460 45.100 -0.227 0.000 0.880 25 G HN 1.083 nan 8.290 nan 0.000 0.586 26 R N -0.047 120.270 120.500 -0.304 0.000 2.698 26 R HA 0.088 4.428 4.340 0.000 0.000 0.266 26 R C 1.158 177.344 176.300 -0.190 0.000 1.026 26 R CA -0.515 55.426 56.100 -0.264 0.000 1.102 26 R CB 0.364 30.212 30.300 -0.755 0.000 0.978 26 R HN 0.380 nan 8.270 nan 0.000 0.436 27 L N 2.308 123.472 121.223 -0.100 0.000 2.189 27 L HA -0.163 4.177 4.340 0.000 0.000 0.214 27 L C 2.482 179.202 176.870 -0.250 0.000 1.097 27 L CA 1.770 56.547 54.840 -0.105 0.000 0.764 27 L CB -1.118 40.935 42.059 -0.010 0.000 0.900 27 L HN 1.087 nan 8.230 nan 0.000 0.436 28 G N 0.705 109.353 108.800 -0.253 0.000 2.469 28 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 28 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 28 G C 1.593 176.275 174.900 -0.364 0.000 1.136 28 G CA 0.593 45.521 45.100 -0.285 0.000 0.759 28 G HN 0.339 nan 8.290 nan 0.000 0.562 29 L N 0.627 121.633 121.223 -0.360 0.000 2.478 29 L HA 0.166 4.506 4.340 0.000 0.000 0.223 29 L C 3.089 179.604 176.870 -0.591 0.000 1.140 29 L CA 0.357 55.008 54.840 -0.315 0.000 0.842 29 L CB -0.125 41.849 42.059 -0.143 0.000 0.953 29 L HN 0.277 nan 8.230 nan 0.000 0.452 30 A N 0.261 122.445 122.820 -1.059 0.000 2.125 30 A HA -0.088 4.232 4.320 0.000 0.000 0.219 30 A C 2.152 179.250 177.584 -0.809 0.000 1.156 30 A CA 0.972 51.945 52.037 -1.774 0.000 0.671 30 A CB -0.472 17.745 19.000 -1.304 0.000 0.794 30 A HN 0.420 nan 8.150 nan 0.000 0.459 31 L N -0.559 120.326 121.223 -0.564 0.000 2.362 31 L HA -0.096 4.244 4.340 0.000 0.000 0.219 31 L C 0.988 177.699 176.870 -0.264 0.000 1.134 31 L CA 0.317 54.910 54.840 -0.411 0.000 0.807 31 L CB -0.371 41.379 42.059 -0.516 0.000 0.927 31 L HN 0.476 nan 8.230 nan 0.000 0.447 32 Q N 0.369 120.037 119.800 -0.219 0.000 2.327 32 Q HA -0.003 4.337 4.340 0.000 0.000 0.254 32 Q C 0.957 176.947 176.000 -0.017 0.000 0.952 32 Q CA -0.168 55.576 55.803 -0.098 0.000 0.884 32 Q CB 1.370 30.068 28.738 -0.067 0.000 1.224 32 Q HN 0.034 nan 8.270 nan 0.000 0.422 33 K N 2.449 122.840 120.400 -0.015 0.000 2.057 33 K HA -0.227 4.093 4.320 0.000 0.000 0.207 33 K C 1.473 178.115 176.600 0.069 0.000 1.049 33 K CA 1.590 57.890 56.287 0.023 0.000 0.931 33 K CB 0.216 32.719 32.500 0.004 0.000 0.714 33 K HN 0.589 nan 8.250 nan 0.000 0.440 34 E N 0.179 120.396 120.200 0.028 0.000 2.070 34 E HA -0.244 4.106 4.350 0.000 0.000 0.197 34 E C 1.920 178.553 176.600 0.055 0.000 1.004 34 E CA 1.771 58.181 56.400 0.017 0.000 0.805 34 E CB -0.577 29.038 29.700 -0.141 0.000 0.744 34 E HN 0.433 nan 8.360 nan 0.000 0.451 35 Y N 0.270 120.502 120.300 -0.113 0.000 2.081 35 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 35 Y C 1.968 177.976 175.900 0.181 0.000 1.163 35 Y CA 2.017 60.098 58.100 -0.030 0.000 1.135 35 Y CB -0.151 38.298 38.460 -0.019 0.000 0.970 35 Y HN 0.060 nan 8.280 nan 0.000 0.498 36 L N -0.183 121.315 121.223 0.459 0.000 2.093 36 L HA -0.196 4.144 4.340 0.000 0.000 0.208 36 L C 2.001 179.000 176.870 0.214 0.000 1.085 36 L CA 1.178 56.215 54.840 0.328 0.000 0.755 36 L CB -0.571 41.598 42.059 0.182 0.000 0.904 36 L HN 0.216 nan 8.230 nan 0.000 0.435 37 D N -0.780 119.745 120.400 0.207 0.000 2.149 37 D HA -0.186 4.455 4.640 0.000 0.000 0.198 37 D C 2.112 178.486 176.300 0.123 0.000 0.990 37 D CA 1.239 55.322 54.000 0.139 0.000 0.839 37 D CB -0.205 40.666 40.800 0.118 0.000 0.948 37 D HN 0.445 nan 8.370 nan 0.000 0.460 38 H N -0.090 119.021 119.070 0.068 0.000 2.389 38 H HA 0.006 4.562 4.556 0.000 0.000 0.299 38 H C 2.325 177.785 175.328 0.220 0.000 1.081 38 H CA 0.328 56.444 56.048 0.112 0.000 1.345 38 H CB 0.230 30.017 29.762 0.041 0.000 1.393 38 H HN 0.123 nan 8.280 nan 0.000 0.520 39 L N 1.038 122.421 121.223 0.267 0.000 2.072 39 L HA -0.167 4.173 4.340 0.000 0.000 0.205 39 L C 2.602 179.451 176.870 -0.034 0.000 1.079 39 L CA 1.175 55.947 54.840 -0.114 0.000 0.752 39 L CB -0.203 41.731 42.059 -0.208 0.000 0.906 39 L HN 0.163 nan 8.230 nan 0.000 0.436 40 K N -0.060 120.358 120.400 0.030 0.000 2.063 40 K HA -0.269 4.051 4.320 0.000 0.000 0.208 40 K C 2.094 178.710 176.600 0.027 0.000 1.048 40 K CA 1.633 57.930 56.287 0.017 0.000 0.928 40 K CB -0.174 32.341 32.500 0.026 0.000 0.713 40 K HN 0.148 nan 8.250 nan 0.000 0.442 41 L N 0.585 121.833 121.223 0.042 0.000 2.017 41 L HA -0.133 4.207 4.340 0.000 0.000 0.208 41 L C 2.018 178.997 176.870 0.182 0.000 1.073 41 L CA 1.450 56.327 54.840 0.062 0.000 0.745 41 L CB -0.459 41.572 42.059 -0.046 0.000 0.894 41 L HN 0.036 nan 8.230 nan 0.000 0.432 42 V N -0.466 119.571 119.914 0.206 0.000 2.407 42 V HA -0.263 3.857 4.120 0.000 0.000 0.248 42 V C 2.593 178.709 176.094 0.037 0.000 1.055 42 V CA 1.629 64.055 62.300 0.210 0.000 1.049 42 V CB -0.567 31.386 31.823 0.217 0.000 0.662 42 V HN 0.539 nan 8.190 nan 0.000 0.455 43 Q N -0.574 119.219 119.800 -0.012 0.000 2.311 43 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 43 Q C 2.101 178.065 176.000 -0.060 0.000 0.954 43 Q CA 1.002 56.762 55.803 -0.071 0.000 0.885 43 Q CB -0.034 28.649 28.738 -0.091 0.000 0.963 43 Q HN 0.713 nan 8.270 nan 0.000 0.471 44 E N -0.306 119.887 120.200 -0.011 0.000 2.230 44 E HA -0.046 4.304 4.350 0.000 0.000 0.192 44 E C 1.498 178.106 176.600 0.014 0.000 0.987 44 E CA 0.433 56.834 56.400 0.003 0.000 0.841 44 E CB 0.405 30.121 29.700 0.027 0.000 0.783 44 E HN 0.025 nan 8.360 nan 0.000 0.481 45 K N -0.134 120.280 120.400 0.024 0.000 2.313 45 K HA 0.232 4.552 4.320 0.000 0.000 0.197 45 K C 0.479 177.023 176.600 -0.094 0.000 1.061 45 K CA 0.394 56.692 56.287 0.018 0.000 0.980 45 K CB 0.976 33.557 32.500 0.136 0.000 0.888 45 K HN 0.037 nan 8.250 nan 0.000 0.502 46 I N 0.304 120.755 120.570 -0.198 0.000 2.447 46 I HA 0.277 4.448 4.170 0.000 0.000 0.287 46 I C 0.048 175.899 176.117 -0.443 0.000 1.023 46 I CA -0.862 60.220 61.300 -0.362 0.000 1.083 46 I CB 2.203 39.829 38.000 -0.622 0.000 1.245 46 I HN -0.081 nan 8.210 nan 0.000 0.434 47 G N 6.190 114.743 108.800 -0.412 0.000 2.857 47 G HA2 0.466 4.427 3.960 0.000 0.000 0.326 47 G HA3 0.466 4.427 3.960 0.000 0.000 0.326 47 G C -0.479 174.142 174.900 -0.464 0.000 0.950 47 G CA -0.222 44.672 45.100 -0.343 0.000 1.400 47 G HN 0.330 nan 8.290 nan 0.000 0.473 48 F N 0.517 120.287 119.950 -0.301 0.000 2.459 48 F HA 0.287 4.814 4.527 0.000 0.000 0.346 48 F C 1.837 177.392 175.800 -0.408 0.000 1.128 48 F CA -0.282 57.498 58.000 -0.366 0.000 1.268 48 F CB 1.550 40.323 39.000 -0.378 0.000 1.161 48 F HN 0.331 nan 8.300 nan 0.000 0.583 49 R N 1.011 121.358 120.500 -0.256 0.000 2.140 49 R HA 0.080 4.420 4.340 0.000 0.000 0.213 49 R C -0.782 174.995 176.300 -0.871 0.000 1.059 49 R CA 0.689 56.483 56.100 -0.510 0.000 1.000 49 R CB 0.186 30.221 30.300 -0.441 0.000 0.910 49 R HN 0.492 nan 8.270 nan 0.000 0.455 50 Y N -0.792 119.154 120.300 -0.590 0.000 2.545 50 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 50 Y C -0.666 174.906 175.900 -0.547 0.000 1.002 50 Y CA -1.128 56.605 58.100 -0.612 0.000 1.039 50 Y CB 1.873 39.920 38.460 -0.688 0.000 1.271 50 Y HN -0.167 nan 8.280 nan 0.000 0.467 51 I N 3.050 123.339 120.570 -0.469 0.000 2.466 51 I HA 0.507 4.677 4.170 0.000 0.000 0.289 51 I C -1.164 174.731 176.117 -0.371 0.000 1.026 51 I CA -0.715 60.266 61.300 -0.532 0.000 1.078 51 I CB 0.763 38.265 38.000 -0.830 0.000 1.249 51 I HN 0.529 nan 8.210 nan 0.000 0.429 52 R N 5.829 126.162 120.500 -0.278 0.000 2.480 52 R HA 0.809 5.149 4.340 0.000 0.000 0.306 52 R C -1.054 175.184 176.300 -0.103 0.000 0.958 52 R CA -0.504 55.473 56.100 -0.205 0.000 0.861 52 R CB 1.787 31.873 30.300 -0.356 0.000 1.171 52 R HN 0.875 nan 8.270 nan 0.000 0.445 53 G N 2.199 110.956 108.800 -0.071 0.000 2.600 53 G HA2 0.311 4.271 3.960 0.000 0.000 0.293 53 G HA3 0.311 4.271 3.960 0.000 0.000 0.293 53 G C -1.256 173.620 174.900 -0.040 0.000 1.408 53 G CA -0.606 44.499 45.100 0.009 0.000 0.782 53 G HN 0.561 nan 8.290 nan 0.000 0.482 54 H N -0.997 118.202 119.070 0.215 0.000 2.544 54 H HA 0.482 5.038 4.556 0.000 0.000 0.365 54 H C 1.305 176.691 175.328 0.096 0.000 1.268 54 H CA 1.068 57.191 56.048 0.124 0.000 1.400 54 H CB 1.383 31.421 29.762 0.460 0.000 1.538 54 H HN 1.583 nan 8.280 nan 0.000 0.597 55 G N 0.583 109.539 108.800 0.260 0.000 2.134 55 G HA2 -0.260 3.700 3.960 0.000 0.000 0.209 55 G HA3 -0.260 3.700 3.960 0.000 0.000 0.209 55 G C 0.955 175.970 174.900 0.190 0.000 0.993 55 G CA 0.428 45.696 45.100 0.281 0.000 0.669 55 G HN 0.536 nan 8.290 nan 0.000 0.519 56 L N 0.048 121.381 121.223 0.185 0.000 2.093 56 L HA 0.309 4.649 4.340 0.000 0.000 0.208 56 L C 2.247 179.283 176.870 0.275 0.000 1.085 56 L CA 2.395 57.364 54.840 0.215 0.000 0.755 56 L CB -0.261 41.931 42.059 0.222 0.000 0.904 56 L HN 0.366 nan 8.230 nan 0.000 0.435 57 L N -1.110 120.304 121.223 0.318 0.000 2.607 57 L HA 0.201 4.541 4.340 0.000 0.000 0.228 57 L C 1.016 178.116 176.870 0.383 0.000 1.123 57 L CA -0.349 54.704 54.840 0.355 0.000 0.890 57 L CB -0.242 42.062 42.059 0.407 0.000 1.103 57 L HN 0.062 nan 8.230 nan 0.000 0.468 58 S N -0.184 115.755 115.700 0.398 0.000 2.617 58 S HA 0.042 4.512 4.470 0.000 0.000 0.259 58 S C 0.689 175.488 174.600 0.332 0.000 1.301 58 S CA -0.491 57.975 58.200 0.442 0.000 0.984 58 S CB 0.822 64.405 63.200 0.638 0.000 0.954 58 S HN 0.185 nan 8.310 nan 0.000 0.572 59 D N 0.646 121.235 120.400 0.315 0.000 2.354 59 D HA -0.049 4.591 4.640 0.000 0.000 0.209 59 D C 1.358 177.777 176.300 0.198 0.000 1.015 59 D CA 0.334 54.479 54.000 0.241 0.000 0.867 59 D CB -0.112 40.820 40.800 0.220 0.000 0.933 59 D HN 0.635 nan 8.370 nan 0.000 0.520 60 D N 0.953 121.469 120.400 0.193 0.000 2.149 60 D HA -0.112 4.528 4.640 0.000 0.000 0.201 60 D C 1.995 178.447 176.300 0.253 0.000 0.972 60 D CA 0.476 54.580 54.000 0.172 0.000 0.835 60 D CB -0.411 40.440 40.800 0.085 0.000 0.966 60 D HN 0.027 nan 8.370 nan 0.000 0.476 61 V N 0.794 120.835 119.914 0.212 0.000 2.515 61 V HA 0.003 4.123 4.120 0.000 0.000 0.250 61 V C 1.943 178.188 176.094 0.252 0.000 1.058 61 V CA 1.485 63.953 62.300 0.280 0.000 1.064 61 V CB -1.175 30.764 31.823 0.193 0.000 0.675 61 V HN 0.612 nan 8.190 nan 0.000 0.461 62 G N -0.298 108.613 108.800 0.185 0.000 2.225 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 62 G C 0.548 175.486 174.900 0.063 0.000 1.060 62 G CA 0.583 45.748 45.100 0.108 0.000 0.833 62 G HN 0.466 nan 8.290 nan 0.000 0.498 63 I N -1.492 119.145 120.570 0.110 0.000 2.286 63 I HA 0.056 4.226 4.170 0.000 0.000 0.245 63 I C 1.311 177.452 176.117 0.039 0.000 1.104 63 I CA 0.778 62.088 61.300 0.017 0.000 1.397 63 I CB 0.028 38.093 38.000 0.108 0.000 1.072 63 I HN 0.342 nan 8.210 nan 0.000 0.417 64 Y N 2.936 123.272 120.300 0.060 0.000 2.353 64 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 64 Y C -0.171 175.765 175.900 0.059 0.000 0.972 64 Y CA -0.743 57.401 58.100 0.073 0.000 1.157 64 Y CB 0.281 38.832 38.460 0.152 0.000 1.157 64 Y HN -0.074 nan 8.280 nan 0.000 0.495 65 R N 4.446 124.654 120.500 -0.486 0.000 2.795 65 R HA 0.433 4.773 4.340 0.000 0.000 0.275 65 R C -1.237 174.742 176.300 -0.534 0.000 0.981 65 R CA -0.952 54.959 56.100 -0.315 0.000 0.917 65 R CB 2.134 32.392 30.300 -0.070 0.000 1.202 65 R HN 0.837 nan 8.270 nan 0.000 0.469 66 E N 0.287 120.320 120.200 -0.279 0.000 2.317 66 E HA 0.687 5.037 4.350 0.000 0.000 0.270 66 E C -0.968 175.565 176.600 -0.112 0.000 0.885 66 E CA -1.261 55.024 56.400 -0.191 0.000 0.760 66 E CB 2.647 32.281 29.700 -0.109 0.000 1.227 66 E HN 0.110 nan 8.360 nan 0.000 0.434 67 V N 1.415 121.264 119.914 -0.108 0.000 5.183 67 V HA -0.112 4.008 4.120 0.000 0.000 0.269 67 V C -1.035 174.996 176.094 -0.105 0.000 0.964 67 V CA -0.205 62.012 62.300 -0.139 0.000 1.569 67 V CB 0.450 32.162 31.823 -0.186 0.000 1.076 67 V HN 0.881 nan 8.190 nan 0.000 0.441 68 E N 4.920 125.065 120.200 -0.093 0.000 2.070 68 E HA 0.554 4.904 4.350 0.000 0.000 0.282 68 E C -0.620 175.935 176.600 -0.074 0.000 1.104 68 E CA -0.217 56.142 56.400 -0.069 0.000 0.876 68 E CB 0.681 30.347 29.700 -0.055 0.000 1.055 68 E HN 0.627 nan 8.360 nan 0.000 0.401 69 I N 5.228 125.761 120.570 -0.061 0.000 2.447 69 I HA 0.166 4.336 4.170 0.000 0.000 0.287 69 I C 0.021 176.116 176.117 -0.037 0.000 1.023 69 I CA -0.664 60.602 61.300 -0.056 0.000 1.083 69 I CB 1.559 39.524 38.000 -0.058 0.000 1.245 69 I HN 0.651 nan 8.210 nan 0.000 0.434 70 D N 4.503 124.883 120.400 -0.033 0.000 4.100 70 D HA -0.200 4.440 4.640 0.000 0.000 0.138 70 D C 0.550 176.836 176.300 -0.024 0.000 0.819 70 D CA 1.922 55.907 54.000 -0.024 0.000 1.117 70 D CB -0.833 39.957 40.800 -0.017 0.000 0.537 70 D HN 0.803 nan 8.370 nan 0.000 0.539 71 G N 1.221 110.010 108.800 -0.018 0.000 4.713 71 G HA2 0.498 4.458 3.960 0.000 0.000 0.318 71 G HA3 0.498 4.458 3.960 0.000 0.000 0.318 71 G C -0.944 173.948 174.900 -0.013 0.000 1.435 71 G CA 0.417 45.508 45.100 -0.016 0.000 0.965 71 G HN 0.442 nan 8.290 nan 0.000 0.542 72 E N 1.494 121.684 120.200 -0.017 0.000 2.647 72 E HA 0.191 4.541 4.350 0.000 0.000 0.320 72 E C -0.601 175.987 176.600 -0.020 0.000 0.951 72 E CA -0.803 55.590 56.400 -0.013 0.000 0.809 72 E CB 0.931 30.625 29.700 -0.010 0.000 1.295 72 E HN 0.062 nan 8.360 nan 0.000 0.407 73 M N 3.097 122.688 119.600 -0.014 0.000 2.200 73 M HA 0.379 4.859 4.480 0.000 0.000 0.355 73 M C -0.443 175.845 176.300 -0.021 0.000 1.283 73 M CA 0.376 55.663 55.300 -0.020 0.000 1.124 73 M CB 0.385 32.983 32.600 -0.003 0.000 1.625 73 M HN 0.432 nan 8.290 nan 0.000 0.463 74 K N 3.726 124.095 120.400 -0.051 0.000 2.498 74 K HA 0.526 4.846 4.320 0.000 0.000 0.254 74 K C -2.537 173.974 176.600 -0.149 0.000 0.933 74 K CA -1.566 54.683 56.287 -0.064 0.000 0.806 74 K CB 2.683 35.152 32.500 -0.052 0.000 1.301 74 K HN 0.314 nan 8.250 nan 0.000 0.432 75 P HA 0.012 nan 4.420 nan 0.000 0.267 75 P C -1.145 175.786 177.300 -0.616 0.000 1.205 75 P CA 0.051 62.842 63.100 -0.514 0.000 0.765 75 P CB 0.278 31.750 31.700 -0.380 0.000 0.828 76 F N 4.303 123.736 119.950 -0.861 0.000 2.507 76 F HA 0.457 4.984 4.527 0.000 0.000 0.325 76 F C -1.181 174.159 175.800 -0.767 0.000 1.116 76 F CA -1.151 56.435 58.000 -0.690 0.000 0.930 76 F CB 1.325 40.072 39.000 -0.422 0.000 1.146 76 F HN 0.203 nan 8.300 nan 0.000 0.447 77 Y N 4.792 124.335 120.300 -1.261 0.000 2.334 77 Y HA 0.311 4.861 4.550 0.000 0.000 0.336 77 Y C 0.002 174.955 175.900 -1.578 0.000 0.960 77 Y CA -0.870 56.541 58.100 -1.147 0.000 1.164 77 Y CB 0.982 38.923 38.460 -0.865 0.000 1.155 77 Y HN 0.509 nan 8.280 nan 0.000 0.478 78 N N 4.023 122.150 118.700 -0.955 0.000 2.511 78 N HA 0.211 4.951 4.740 0.000 0.000 0.249 78 N C -0.902 174.272 175.510 -0.560 0.000 0.971 78 N CA -0.486 52.216 53.050 -0.580 0.000 0.938 78 N CB 0.383 38.817 38.487 -0.089 0.000 1.131 78 N HN 0.568 nan 8.380 nan 0.000 0.505 79 F N 1.093 120.938 119.950 -0.177 0.000 2.664 79 F HA 0.176 4.703 4.527 0.000 0.000 0.303 79 F C 2.077 177.885 175.800 0.013 0.000 1.092 79 F CA -0.309 57.620 58.000 -0.120 0.000 1.305 79 F CB 0.372 39.108 39.000 -0.440 0.000 1.054 79 F HN 0.334 nan 8.300 nan 0.000 0.565 80 T N -0.207 114.404 114.554 0.095 0.000 2.653 80 T HA -0.259 4.091 4.350 0.000 0.000 0.268 80 T C 1.655 176.491 174.700 0.226 0.000 1.035 80 T CA 1.902 64.065 62.100 0.105 0.000 1.154 80 T CB -0.333 68.516 68.868 -0.031 0.000 0.862 80 T HN 0.220 nan 8.240 nan 0.000 0.441 81 Y N 0.920 121.269 120.300 0.082 0.000 2.286 81 Y HA 0.088 4.638 4.550 0.000 0.000 0.293 81 Y C 2.178 178.119 175.900 0.068 0.000 1.124 81 Y CA -0.370 57.759 58.100 0.048 0.000 1.178 81 Y CB -0.868 37.603 38.460 0.017 0.000 1.010 81 Y HN 0.294 nan 8.280 nan 0.000 0.536 82 I N -1.179 119.582 120.570 0.319 0.000 2.676 82 I HA -0.108 4.063 4.170 0.000 0.000 0.259 82 I C 1.618 177.923 176.117 0.313 0.000 1.194 82 I CA 0.892 62.366 61.300 0.291 0.000 1.473 82 I CB -0.840 37.434 38.000 0.456 0.000 1.096 82 I HN -0.130 nan 8.210 nan 0.000 0.443 83 D N 1.203 121.827 120.400 0.373 0.000 2.117 83 D HA -0.164 4.476 4.640 0.000 0.000 0.197 83 D C 2.306 178.740 176.300 0.224 0.000 0.987 83 D CA 1.123 55.344 54.000 0.368 0.000 0.829 83 D CB -0.243 40.757 40.800 0.333 0.000 0.961 83 D HN 0.320 nan 8.370 nan 0.000 0.460 84 R N 0.102 120.689 120.500 0.145 0.000 2.075 84 R HA -0.017 4.323 4.340 0.000 0.000 0.232 84 R C 2.289 178.536 176.300 -0.087 0.000 1.126 84 R CA 0.742 56.868 56.100 0.043 0.000 0.963 84 R CB -0.180 30.142 30.300 0.035 0.000 0.858 84 R HN 0.190 nan 8.270 nan 0.000 0.435 85 I N -0.099 120.372 120.570 -0.165 0.000 2.233 85 I HA -0.216 3.954 4.170 0.000 0.000 0.243 85 I C 2.152 177.852 176.117 -0.695 0.000 1.093 85 I CA 0.819 61.827 61.300 -0.487 0.000 1.380 85 I CB -0.013 37.697 38.000 -0.484 0.000 1.067 85 I HN 0.007 nan 8.210 nan 0.000 0.413 86 V N 0.533 120.240 119.914 -0.345 0.000 2.453 86 V HA -0.251 3.869 4.120 0.000 0.000 0.247 86 V C 1.971 177.965 176.094 -0.168 0.000 1.048 86 V CA 1.757 63.881 62.300 -0.294 0.000 1.049 86 V CB -0.652 31.077 31.823 -0.158 0.000 0.672 86 V HN 0.357 nan 8.190 nan 0.000 0.457 87 D N 0.732 121.146 120.400 0.023 0.000 2.116 87 D HA -0.174 4.466 4.640 0.000 0.000 0.193 87 D C 2.445 178.734 176.300 -0.018 0.000 0.998 87 D CA 1.998 56.046 54.000 0.080 0.000 0.836 87 D CB -0.304 40.564 40.800 0.113 0.000 0.951 87 D HN 0.589 nan 8.370 nan 0.000 0.449 88 S N -0.501 115.139 115.700 -0.100 0.000 2.383 88 S HA -0.191 4.279 4.470 0.000 0.000 0.227 88 S C 2.055 176.653 174.600 -0.002 0.000 1.026 88 S CA 0.572 58.724 58.200 -0.080 0.000 0.981 88 S CB -0.766 62.352 63.200 -0.137 0.000 0.818 88 S HN 0.166 nan 8.310 nan 0.000 0.472 89 Y N 2.248 122.455 120.300 -0.154 0.000 2.069 89 Y HA -0.039 4.511 4.550 0.000 0.000 0.278 89 Y C 2.367 178.125 175.900 -0.237 0.000 1.175 89 Y CA 0.492 58.453 58.100 -0.233 0.000 1.134 89 Y CB -1.080 37.172 38.460 -0.346 0.000 0.965 89 Y HN 0.265 nan 8.280 nan 0.000 0.498 90 L N -1.194 120.002 121.223 -0.045 0.000 2.240 90 L HA -0.061 4.279 4.340 0.000 0.000 0.211 90 L C 2.528 179.368 176.870 -0.050 0.000 1.106 90 L CA 0.734 55.521 54.840 -0.089 0.000 0.793 90 L CB -0.697 41.314 42.059 -0.080 0.000 0.927 90 L HN 0.122 nan 8.230 nan 0.000 0.446 91 A N 0.070 122.877 122.820 -0.021 0.000 2.015 91 A HA -0.057 4.263 4.320 0.000 0.000 0.219 91 A C 1.962 179.529 177.584 -0.028 0.000 1.163 91 A CA 1.121 53.150 52.037 -0.013 0.000 0.646 91 A CB -0.359 18.641 19.000 0.001 0.000 0.806 91 A HN 0.421 nan 8.150 nan 0.000 0.448 92 L N -0.743 120.456 121.223 -0.041 0.000 2.700 92 L HA 0.139 4.479 4.340 0.000 0.000 0.234 92 L C -0.182 176.620 176.870 -0.113 0.000 1.156 92 L CA -0.279 54.524 54.840 -0.063 0.000 0.946 92 L CB -0.250 41.779 42.059 -0.051 0.000 1.216 92 L HN 0.325 nan 8.230 nan 0.000 0.493 93 N N 1.060 119.685 118.700 -0.125 0.000 2.735 93 N HA -0.206 4.534 4.740 0.000 0.000 0.248 93 N C -0.411 174.944 175.510 -0.258 0.000 1.083 93 N CA 0.889 53.839 53.050 -0.167 0.000 0.703 93 N CB -1.237 37.171 38.487 -0.131 0.000 1.005 93 N HN 0.379 nan 8.380 nan 0.000 0.550 94 I N 0.390 120.773 120.570 -0.312 0.000 2.498 94 I HA 0.314 4.484 4.170 0.000 0.000 0.290 94 I C -0.164 175.601 176.117 -0.586 0.000 1.032 94 I CA -0.732 60.284 61.300 -0.472 0.000 1.073 94 I CB 1.072 38.787 38.000 -0.474 0.000 1.251 94 I HN -0.061 nan 8.210 nan 0.000 0.426 95 R N 7.632 127.639 120.500 -0.821 0.000 2.604 95 R HA 0.504 4.844 4.340 0.000 0.000 0.287 95 R C -2.649 173.070 176.300 -0.969 0.000 0.970 95 R CA -1.929 53.594 56.100 -0.961 0.000 0.946 95 R CB 1.039 30.754 30.300 -0.976 0.000 1.127 95 R HN 0.331 nan 8.270 nan 0.000 0.473 96 P HA 0.018 nan 4.420 nan 0.000 0.276 96 P C -0.839 176.119 177.300 -0.570 0.000 1.243 96 P CA 0.045 62.626 63.100 -0.865 0.000 0.768 96 P CB 0.257 31.340 31.700 -1.028 0.000 0.856 97 F N 4.839 124.523 119.950 -0.442 0.000 2.515 97 F HA 0.226 4.753 4.527 0.000 0.000 0.353 97 F C 0.600 176.178 175.800 -0.370 0.000 1.213 97 F CA -1.030 56.739 58.000 -0.385 0.000 1.194 97 F CB -0.134 38.664 39.000 -0.337 0.000 1.488 97 F HN 0.180 nan 8.300 nan 0.000 0.619 98 I N 4.144 124.563 120.570 -0.251 0.000 2.752 98 I HA -0.061 4.109 4.170 0.000 0.000 0.287 98 I C 0.253 176.334 176.117 -0.059 0.000 1.188 98 I CA 0.862 62.014 61.300 -0.246 0.000 1.427 98 I CB 0.446 38.192 38.000 -0.423 0.000 1.365 98 I HN 0.491 nan 8.210 nan 0.000 0.585 99 E N 7.031 127.177 120.200 -0.089 0.000 2.279 99 E HA 0.238 4.588 4.350 0.000 0.000 0.252 99 E C -1.377 175.249 176.600 0.044 0.000 0.894 99 E CA -0.636 55.778 56.400 0.024 0.000 0.785 99 E CB 0.776 30.456 29.700 -0.033 0.000 1.237 99 E HN 0.347 nan 8.360 nan 0.000 0.418 100 F N 2.912 123.076 119.950 0.356 0.000 2.487 100 F HA 0.433 4.960 4.527 0.000 0.000 0.364 100 F C 1.157 177.230 175.800 0.456 0.000 1.126 100 F CA 0.665 58.912 58.000 0.412 0.000 1.135 100 F CB 1.059 40.359 39.000 0.499 0.000 1.127 100 F HN 0.560 nan 8.300 nan 0.000 0.559 101 G N 2.612 111.682 108.800 0.450 0.000 2.325 101 G HA2 0.297 4.257 3.960 0.000 0.000 0.297 101 G HA3 0.297 4.257 3.960 0.000 0.000 0.297 101 G C -1.367 173.549 174.900 0.028 0.000 1.448 101 G CA -0.977 44.177 45.100 0.090 0.000 0.838 101 G HN 0.226 nan 8.290 nan 0.000 0.579 102 F N -0.090 120.022 119.950 0.269 0.000 2.415 102 F HA 0.713 5.240 4.527 0.000 0.000 0.220 102 F C 1.379 177.546 175.800 0.612 0.000 0.876 102 F CA -0.572 57.473 58.000 0.075 0.000 1.067 102 F CB 0.348 39.380 39.000 0.053 0.000 2.152 102 F HN 0.096 nan 8.300 nan 0.000 0.651 103 M N 2.100 122.238 119.600 0.896 0.000 2.108 103 M HA 0.280 4.760 4.480 0.000 0.000 0.354 103 M C -2.421 174.172 176.300 0.488 0.000 1.229 103 M CA -2.448 53.268 55.300 0.693 0.000 1.081 103 M CB 0.314 33.215 32.600 0.501 0.000 1.606 103 M HN -0.026 nan 8.290 nan 0.000 0.467 104 P HA -0.048 nan 4.420 nan 0.000 0.261 104 P C 0.678 178.155 177.300 0.295 0.000 1.165 104 P CA 0.383 63.697 63.100 0.357 0.000 0.759 104 P CB 0.461 32.369 31.700 0.347 0.000 0.772 105 K N 3.291 123.849 120.400 0.263 0.000 2.077 105 K HA -0.273 4.047 4.320 0.000 0.000 0.213 105 K C 1.763 178.478 176.600 0.191 0.000 1.051 105 K CA 2.303 58.707 56.287 0.195 0.000 0.929 105 K CB -0.473 32.124 32.500 0.162 0.000 0.715 105 K HN 0.514 nan 8.250 nan 0.000 0.451 106 A N 0.313 123.288 122.820 0.258 0.000 2.168 106 A HA -0.027 4.293 4.320 0.000 0.000 0.215 106 A C 1.771 179.546 177.584 0.319 0.000 1.152 106 A CA 0.759 52.960 52.037 0.274 0.000 0.716 106 A CB -0.070 19.104 19.000 0.290 0.000 0.794 106 A HN 0.291 nan 8.150 nan 0.000 0.465 107 L N -1.257 120.106 121.223 0.234 0.000 2.590 107 L HA 0.293 4.633 4.340 0.000 0.000 0.227 107 L C 1.263 178.169 176.870 0.059 0.000 1.099 107 L CA 0.021 54.899 54.840 0.063 0.000 0.872 107 L CB -0.056 41.870 42.059 -0.222 0.000 1.088 107 L HN 0.383 nan 8.230 nan 0.000 0.479 108 A N -0.257 122.621 122.820 0.096 0.000 2.462 108 A HA 0.157 4.477 4.320 0.000 0.000 0.243 108 A C 1.311 178.904 177.584 0.016 0.000 1.076 108 A CA 0.562 52.637 52.037 0.064 0.000 0.773 108 A CB 0.449 19.505 19.000 0.093 0.000 1.010 108 A HN 0.416 nan 8.150 nan 0.000 0.493 109 S N 1.507 117.188 115.700 -0.032 0.000 2.503 109 S HA 0.407 4.877 4.470 0.000 0.000 0.217 109 S C 0.866 175.439 174.600 -0.045 0.000 0.999 109 S CA 0.452 58.625 58.200 -0.046 0.000 0.914 109 S CB -0.094 63.055 63.200 -0.084 0.000 0.782 109 S HN 1.484 nan 8.310 nan 0.000 0.520 110 G N -0.030 108.742 108.800 -0.047 0.000 2.949 110 G HA2 0.541 4.501 3.960 0.000 0.000 0.285 110 G HA3 0.541 4.501 3.960 0.000 0.000 0.285 110 G C -1.229 173.655 174.900 -0.027 0.000 1.395 110 G CA -0.520 44.552 45.100 -0.047 0.000 0.901 110 G HN 0.031 nan 8.290 nan 0.000 0.519 111 D N -0.696 119.683 120.400 -0.035 0.000 2.369 111 D HA 0.099 4.739 4.640 0.000 0.000 0.211 111 D C 0.974 177.244 176.300 -0.049 0.000 1.077 111 D CA 0.039 54.022 54.000 -0.028 0.000 0.842 111 D CB 0.507 41.292 40.800 -0.026 0.000 0.947 111 D HN 0.379 nan 8.370 nan 0.000 0.509 112 Q N 1.496 121.254 119.800 -0.069 0.000 2.274 112 Q HA 0.130 4.470 4.340 0.000 0.000 0.280 112 Q C -0.154 175.772 176.000 -0.123 0.000 1.047 112 Q CA 0.415 56.157 55.803 -0.102 0.000 0.907 112 Q CB 0.442 29.109 28.738 -0.118 0.000 1.171 112 Q HN 0.173 nan 8.270 nan 0.000 0.381 113 T N -0.121 114.329 114.554 -0.173 0.000 2.926 113 T HA 0.695 5.045 4.350 0.000 0.000 0.289 113 T C -0.818 173.636 174.700 -0.410 0.000 1.054 113 T CA -0.874 61.072 62.100 -0.256 0.000 1.015 113 T CB 1.827 70.577 68.868 -0.197 0.000 1.167 113 T HN 0.400 nan 8.240 nan 0.000 0.526 114 V N 1.926 121.459 119.914 -0.634 0.000 2.789 114 V HA 0.789 4.909 4.120 0.000 0.000 0.311 114 V C -1.311 174.210 176.094 -0.955 0.000 1.073 114 V CA -0.832 60.885 62.300 -0.970 0.000 0.921 114 V CB 0.304 31.223 31.823 -1.508 0.000 1.009 114 V HN 1.079 nan 8.190 nan 0.000 0.426 115 F N 3.729 123.377 119.950 -0.504 0.000 2.183 115 F HA -0.252 4.275 4.527 0.000 0.000 0.318 115 F C 0.563 176.206 175.800 -0.262 0.000 1.269 115 F CA 0.649 58.389 58.000 -0.434 0.000 0.912 115 F CB -1.007 37.444 39.000 -0.914 0.000 4.135 115 F HN 0.773 nan 8.300 nan 0.000 0.137 116 Y N 2.195 122.528 120.300 0.055 0.000 2.207 116 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 116 Y C 1.888 177.877 175.900 0.148 0.000 1.156 116 Y CA 2.108 60.265 58.100 0.096 0.000 1.182 116 Y CB -0.259 38.295 38.460 0.156 0.000 0.979 116 Y HN 0.477 nan 8.280 nan 0.000 0.521 117 W N 0.616 121.921 121.300 0.008 0.000 3.290 117 W HA 0.286 4.946 4.660 0.000 0.000 0.287 117 W C -0.171 176.343 176.519 -0.008 0.000 1.288 117 W CA 0.274 57.557 57.345 -0.102 0.000 1.725 117 W CB -0.722 28.778 29.460 0.067 0.000 1.103 117 W HN 0.045 nan 8.180 nan 0.000 0.670 118 K N 0.854 121.148 120.400 -0.176 0.000 3.239 118 K HA -0.132 4.188 4.320 0.000 0.000 0.270 118 K C 0.655 177.178 176.600 -0.127 0.000 1.049 118 K CA 0.624 56.805 56.287 -0.177 0.000 0.769 118 K CB -1.756 30.698 32.500 -0.077 0.000 1.305 118 K HN 0.338 nan 8.250 nan 0.000 0.469 119 G N 1.492 110.059 108.800 -0.388 0.000 2.313 119 G HA2 -0.041 3.919 3.960 0.000 0.000 0.250 119 G HA3 -0.041 3.919 3.960 0.000 0.000 0.250 119 G C 0.108 174.887 174.900 -0.201 0.000 1.281 119 G CA -0.354 44.639 45.100 -0.177 0.000 0.917 119 G HN 0.355 nan 8.290 nan 0.000 0.501 120 N N 0.948 119.700 118.700 0.088 0.000 2.520 120 N HA 0.138 4.878 4.740 0.000 0.000 0.273 120 N C 0.744 176.404 175.510 0.248 0.000 1.155 120 N CA -0.201 52.914 53.050 0.108 0.000 0.967 120 N CB 1.662 40.260 38.487 0.185 0.000 1.092 120 N HN 0.391 nan 8.380 nan 0.000 0.457 121 V N -0.269 119.754 119.914 0.182 0.000 3.078 121 V HA 0.256 4.376 4.120 0.000 0.000 0.344 121 V C 0.528 176.811 176.094 0.314 0.000 1.409 121 V CA -0.482 62.084 62.300 0.444 0.000 1.146 121 V CB -0.472 31.444 31.823 0.156 0.000 1.126 121 V HN 0.655 nan 8.190 nan 0.000 0.513 122 T N -1.137 113.486 114.554 0.115 0.000 2.934 122 T HA 0.716 5.066 4.350 0.000 0.000 0.283 122 T C -2.785 171.757 174.700 -0.265 0.000 1.005 122 T CA -2.157 59.834 62.100 -0.182 0.000 1.041 122 T CB 1.692 70.484 68.868 -0.128 0.000 1.042 122 T HN 0.211 nan 8.240 nan 0.000 0.505 123 P HA 0.258 nan 4.420 nan 0.000 0.271 123 P C -2.496 174.615 177.300 -0.316 0.000 1.233 123 P CA -1.332 61.533 63.100 -0.391 0.000 0.789 123 P CB -0.674 30.839 31.700 -0.313 0.000 0.951 124 P HA -0.008 nan 4.420 nan 0.000 0.269 124 P C 0.676 177.806 177.300 -0.284 0.000 1.209 124 P CA 0.038 62.909 63.100 -0.381 0.000 0.776 124 P CB 0.523 31.903 31.700 -0.533 0.000 0.876 125 K N 0.680 121.009 120.400 -0.118 0.000 2.211 125 K HA -0.063 4.257 4.320 0.000 0.000 0.203 125 K C 0.036 176.632 176.600 -0.006 0.000 1.050 125 K CA 1.221 57.483 56.287 -0.041 0.000 0.945 125 K CB -0.033 32.471 32.500 0.006 0.000 0.732 125 K HN 0.304 nan 8.250 nan 0.000 0.451 126 D N -0.766 119.618 120.400 -0.026 0.000 2.736 126 D HA 0.130 4.770 4.640 0.000 0.000 0.243 126 D C -0.352 175.975 176.300 0.045 0.000 1.304 126 D CA -0.722 53.316 54.000 0.062 0.000 0.934 126 D CB 0.852 41.706 40.800 0.090 0.000 1.382 126 D HN -0.058 nan 8.370 nan 0.000 0.571 127 Y N 2.190 122.545 120.300 0.092 0.000 2.373 127 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 127 Y C 2.075 178.080 175.900 0.175 0.000 1.129 127 Y CA 0.719 58.897 58.100 0.130 0.000 1.226 127 Y CB 0.079 38.582 38.460 0.073 0.000 1.000 127 Y HN 0.411 nan 8.280 nan 0.000 0.549 128 N N 0.361 119.215 118.700 0.257 0.000 2.104 128 N HA -0.166 4.574 4.740 0.000 0.000 0.190 128 N C 1.618 177.232 175.510 0.172 0.000 1.024 128 N CA 1.384 54.544 53.050 0.184 0.000 0.853 128 N CB -0.262 38.308 38.487 0.138 0.000 1.008 128 N HN 0.361 nan 8.380 nan 0.000 0.424 129 K N -0.095 120.411 120.400 0.177 0.000 2.057 129 K HA -0.108 4.212 4.320 0.000 0.000 0.206 129 K C 1.964 178.664 176.600 0.166 0.000 1.050 129 K CA 0.606 57.006 56.287 0.188 0.000 0.935 129 K CB -0.115 32.497 32.500 0.186 0.000 0.715 129 K HN 0.325 nan 8.250 nan 0.000 0.439 130 W N 2.488 123.762 121.300 -0.045 0.000 2.333 130 W HA -0.232 4.428 4.660 0.000 0.000 0.316 130 W C 1.892 178.386 176.519 -0.043 0.000 1.215 130 W CA 1.453 58.748 57.345 -0.082 0.000 1.278 130 W CB -0.272 29.108 29.460 -0.134 0.000 1.154 130 W HN 0.049 nan 8.180 nan 0.000 0.486 131 R N 0.601 121.182 120.500 0.135 0.000 2.113 131 R HA -0.229 4.112 4.340 0.000 0.000 0.244 131 R C 1.788 178.017 176.300 -0.117 0.000 1.142 131 R CA 2.488 58.584 56.100 -0.007 0.000 0.953 131 R CB -0.731 29.625 30.300 0.092 0.000 0.860 131 R HN 0.076 nan 8.270 nan 0.000 0.438 132 D N 0.671 121.058 120.400 -0.021 0.000 2.117 132 D HA -0.165 4.475 4.640 0.000 0.000 0.198 132 D C 1.976 178.179 176.300 -0.162 0.000 0.982 132 D CA 0.696 54.687 54.000 -0.015 0.000 0.828 132 D CB -0.302 40.590 40.800 0.154 0.000 0.967 132 D HN 0.247 nan 8.370 nan 0.000 0.464 133 L N 0.815 121.968 121.223 -0.117 0.000 1.997 133 L HA -0.229 4.111 4.340 0.000 0.000 0.216 133 L C 2.279 178.879 176.870 -0.449 0.000 1.074 133 L CA 1.289 55.972 54.840 -0.261 0.000 0.763 133 L CB -0.198 41.693 42.059 -0.281 0.000 0.890 133 L HN 0.043 nan 8.230 nan 0.000 0.434 134 I N -0.891 119.334 120.570 -0.576 0.000 2.202 134 I HA -0.235 3.935 4.170 0.000 0.000 0.242 134 I C 2.621 178.504 176.117 -0.391 0.000 1.091 134 I CA 1.133 62.043 61.300 -0.651 0.000 1.368 134 I CB -1.053 36.437 38.000 -0.849 0.000 1.058 134 I HN 0.132 nan 8.210 nan 0.000 0.410 135 V N 1.546 121.274 119.914 -0.310 0.000 2.453 135 V HA -0.290 3.830 4.120 0.000 0.000 0.252 135 V C 2.768 178.722 176.094 -0.232 0.000 1.068 135 V CA 1.925 64.092 62.300 -0.222 0.000 1.070 135 V CB -1.115 30.613 31.823 -0.158 0.000 0.664 135 V HN 0.477 nan 8.190 nan 0.000 0.461 136 A N -0.592 122.026 122.820 -0.337 0.000 1.898 136 A HA -0.077 4.243 4.320 0.000 0.000 0.214 136 A C 2.369 179.814 177.584 -0.232 0.000 1.183 136 A CA 1.562 53.380 52.037 -0.366 0.000 0.622 136 A CB -0.534 17.891 19.000 -0.958 0.000 0.824 136 A HN 0.300 nan 8.150 nan 0.000 0.444 137 V N -0.210 119.576 119.914 -0.214 0.000 2.287 137 V HA -0.235 3.885 4.120 0.000 0.000 0.248 137 V C 2.575 178.393 176.094 -0.459 0.000 1.053 137 V CA 2.174 64.338 62.300 -0.226 0.000 1.027 137 V CB -0.692 31.121 31.823 -0.016 0.000 0.646 137 V HN 0.362 nan 8.190 nan 0.000 0.447 138 V N -0.632 119.188 119.914 -0.157 0.000 2.379 138 V HA -0.185 3.935 4.120 0.000 0.000 0.245 138 V C 2.535 178.602 176.094 -0.045 0.000 1.044 138 V CA 2.034 64.354 62.300 0.033 0.000 1.036 138 V CB -0.468 31.359 31.823 0.006 0.000 0.664 138 V HN 0.525 nan 8.190 nan 0.000 0.453 139 S N -0.669 114.956 115.700 -0.126 0.000 2.359 139 S HA -0.284 4.186 4.470 0.000 0.000 0.224 139 S C 2.000 176.503 174.600 -0.161 0.000 1.035 139 S CA 2.087 60.214 58.200 -0.121 0.000 1.018 139 S CB -0.456 62.675 63.200 -0.114 0.000 0.876 139 S HN 0.814 nan 8.310 nan 0.000 0.448 140 H N 0.858 119.695 119.070 -0.389 0.000 2.352 140 H HA -0.038 4.518 4.556 0.000 0.000 0.299 140 H C 1.717 176.871 175.328 -0.290 0.000 1.097 140 H CA 1.797 57.504 56.048 -0.568 0.000 1.311 140 H CB -0.628 28.282 29.762 -1.420 0.000 1.377 140 H HN 0.484 nan 8.280 nan 0.000 0.504 141 F N -0.161 119.634 119.950 -0.258 0.000 2.069 141 F HA -0.194 4.333 4.527 0.000 0.000 0.298 141 F C 2.586 178.272 175.800 -0.191 0.000 1.113 141 F CA 0.906 58.865 58.000 -0.068 0.000 1.214 141 F CB -0.266 38.857 39.000 0.204 0.000 0.978 141 F HN 0.153 nan 8.300 nan 0.000 0.474 142 I N 0.215 120.788 120.570 0.005 0.000 2.208 142 I HA -0.301 3.869 4.170 0.000 0.000 0.245 142 I C 2.173 178.201 176.117 -0.148 0.000 1.097 142 I CA 1.528 62.775 61.300 -0.089 0.000 1.363 142 I CB -0.440 37.514 38.000 -0.076 0.000 1.051 142 I HN 0.163 nan 8.210 nan 0.000 0.413 143 E N 0.131 120.209 120.200 -0.203 0.000 2.077 143 E HA -0.264 4.086 4.350 0.000 0.000 0.193 143 E C 2.300 178.725 176.600 -0.292 0.000 0.989 143 E CA 1.147 57.422 56.400 -0.209 0.000 0.800 143 E CB -0.073 29.517 29.700 -0.184 0.000 0.746 143 E HN 0.335 nan 8.360 nan 0.000 0.452 144 R N -0.689 119.507 120.500 -0.506 0.000 2.100 144 R HA -0.045 4.295 4.340 0.000 0.000 0.220 144 R C 1.084 176.954 176.300 -0.717 0.000 1.091 144 R CA 1.021 56.685 56.100 -0.727 0.000 0.986 144 R CB 0.208 29.799 30.300 -1.182 0.000 0.888 144 R HN 0.235 nan 8.270 nan 0.000 0.444 145 Y N -0.922 119.309 120.300 -0.116 0.000 2.445 145 Y HA 0.387 4.937 4.550 0.000 0.000 0.247 145 Y C 0.659 176.479 175.900 -0.134 0.000 1.129 145 Y CA -0.013 58.028 58.100 -0.098 0.000 1.251 145 Y CB 1.403 39.806 38.460 -0.096 0.000 1.176 145 Y HN 0.258 nan 8.280 nan 0.000 0.522 146 G N 1.021 109.788 108.800 -0.055 0.000 2.712 146 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 146 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 146 G C 0.058 174.902 174.900 -0.092 0.000 1.321 146 G CA -0.224 44.838 45.100 -0.065 0.000 0.813 146 G HN 0.159 nan 8.290 nan 0.000 0.599 147 I N 0.559 121.085 120.570 -0.073 0.000 2.394 147 I HA 0.026 4.196 4.170 0.000 0.000 0.251 147 I C 2.262 178.338 176.117 -0.068 0.000 1.136 147 I CA 2.296 63.555 61.300 -0.069 0.000 1.425 147 I CB -0.345 37.635 38.000 -0.033 0.000 1.079 147 I HN 0.720 nan 8.210 nan 0.000 0.425 148 E N -0.039 120.129 120.200 -0.053 0.000 2.028 148 E HA -0.281 4.069 4.350 0.000 0.000 0.191 148 E C 2.004 178.559 176.600 -0.077 0.000 0.988 148 E CA 1.375 57.751 56.400 -0.039 0.000 0.799 148 E CB -0.176 29.511 29.700 -0.022 0.000 0.755 148 E HN 0.452 nan 8.360 nan 0.000 0.447 149 E N 1.018 121.152 120.200 -0.110 0.000 2.033 149 E HA -0.190 4.160 4.350 0.000 0.000 0.199 149 E C 2.014 178.340 176.600 -0.457 0.000 1.011 149 E CA 1.485 57.783 56.400 -0.169 0.000 0.815 149 E CB -0.384 29.246 29.700 -0.118 0.000 0.755 149 E HN 0.027 nan 8.360 nan 0.000 0.451 150 V N 0.663 120.183 119.914 -0.656 0.000 2.626 150 V HA -0.160 3.960 4.120 0.000 0.000 0.252 150 V C 2.399 178.297 176.094 -0.327 0.000 1.067 150 V CA 1.928 63.603 62.300 -1.042 0.000 1.081 150 V CB -0.526 30.910 31.823 -0.645 0.000 0.686 150 V HN 0.233 nan 8.190 nan 0.000 0.468 151 R N 0.324 120.755 120.500 -0.114 0.000 2.237 151 R HA -0.112 4.228 4.340 0.000 0.000 0.219 151 R C 2.313 178.688 176.300 0.125 0.000 1.080 151 R CA 1.632 57.776 56.100 0.072 0.000 0.995 151 R CB -0.325 30.019 30.300 0.073 0.000 0.875 151 R HN 0.759 nan 8.270 nan 0.000 0.462 152 T N -2.871 111.736 114.554 0.088 0.000 3.067 152 T HA -0.011 4.339 4.350 0.000 0.000 0.257 152 T C 0.489 175.420 174.700 0.384 0.000 1.105 152 T CA -0.236 61.991 62.100 0.211 0.000 1.104 152 T CB 0.017 68.998 68.868 0.188 0.000 0.925 152 T HN 0.026 nan 8.240 nan 0.000 0.498 153 W N 1.317 122.635 121.300 0.029 0.000 2.049 153 W HA 0.649 5.309 4.660 0.000 0.000 0.356 153 W C 0.005 176.302 176.519 -0.370 0.000 1.323 153 W CA -1.923 55.319 57.345 -0.173 0.000 1.336 153 W CB -0.228 28.975 29.460 -0.428 0.000 1.176 153 W HN 0.090 nan 8.180 nan 0.000 0.623 154 L N 0.724 121.614 121.223 -0.555 0.000 2.354 154 L HA 0.541 4.881 4.340 0.000 0.000 0.264 154 L C -1.012 175.447 176.870 -0.685 0.000 1.008 154 L CA -0.635 53.805 54.840 -0.666 0.000 0.819 154 L CB 1.424 42.571 42.059 -1.520 0.000 1.339 154 L HN 0.056 nan 8.230 nan 0.000 0.420 155 F N 0.483 120.582 119.950 0.248 0.000 2.577 155 F HA 0.400 4.927 4.527 0.000 0.000 0.344 155 F C 0.039 176.224 175.800 0.642 0.000 1.145 155 F CA -0.535 57.681 58.000 0.361 0.000 0.996 155 F CB 1.575 40.838 39.000 0.438 0.000 1.248 155 F HN 0.379 nan 8.300 nan 0.000 0.447 156 E N 2.359 123.005 120.200 0.742 0.000 2.231 156 E HA 0.620 4.970 4.350 0.000 0.000 0.277 156 E C -1.322 175.669 176.600 0.651 0.000 0.999 156 E CA -0.684 56.165 56.400 0.750 0.000 0.827 156 E CB 1.679 31.754 29.700 0.625 0.000 1.101 156 E HN 0.385 nan 8.360 nan 0.000 0.393 157 V N 6.696 127.017 119.914 0.677 0.000 2.333 157 V HA 0.214 4.334 4.120 0.000 0.000 0.274 157 V C -0.046 176.499 176.094 0.752 0.000 1.028 157 V CA -0.392 62.374 62.300 0.777 0.000 0.851 157 V CB -0.276 32.020 31.823 0.789 0.000 1.000 157 V HN 0.803 nan 8.190 nan 0.000 0.456 158 W N 3.797 125.343 121.300 0.410 0.000 3.078 158 W HA -0.247 4.413 4.660 0.000 0.000 0.309 158 W C -0.464 176.110 176.519 0.091 0.000 0.391 158 W CA 0.741 58.222 57.345 0.228 0.000 0.459 158 W CB -0.135 29.422 29.460 0.162 0.000 2.855 158 W HN 0.762 nan 8.180 nan 0.000 0.416 159 N N 0.446 119.008 118.700 -0.231 0.000 2.425 159 N HA 0.499 5.239 4.740 0.000 0.000 0.289 159 N C -0.243 175.170 175.510 -0.161 0.000 1.074 159 N CA 0.646 53.589 53.050 -0.178 0.000 0.905 159 N CB 1.472 39.865 38.487 -0.158 0.000 1.586 159 N HN 1.302 nan 8.380 nan 0.000 0.490 160 A N 3.243 125.852 122.820 -0.351 0.000 2.640 160 A HA -0.127 4.193 4.320 0.000 0.000 0.300 160 A C -1.467 176.014 177.584 -0.172 0.000 1.499 160 A CA 0.709 52.500 52.037 -0.411 0.000 0.759 160 A CB -1.363 17.321 19.000 -0.527 0.000 1.048 160 A HN 0.745 nan 8.150 nan 0.000 0.450 161 P HA -0.140 nan 4.420 nan 0.000 0.230 161 P C 1.009 178.102 177.300 -0.345 0.000 1.158 161 P CA 1.270 64.212 63.100 -0.263 0.000 0.769 161 P CB -0.272 30.859 31.700 -0.947 0.000 0.807 162 N N -0.037 118.092 118.700 -0.952 0.000 2.461 162 N HA -0.020 4.720 4.740 0.000 0.000 0.188 162 N C 0.253 175.585 175.510 -0.298 0.000 1.134 162 N CA 0.237 52.667 53.050 -1.034 0.000 0.878 162 N CB -0.552 36.813 38.487 -1.870 0.000 0.972 162 N HN 0.218 nan 8.380 nan 0.000 0.456 163 L N 0.216 121.385 121.223 -0.089 0.000 2.334 163 L HA 0.317 4.657 4.340 0.000 0.000 0.276 163 L C 1.238 178.179 176.870 0.118 0.000 1.014 163 L CA -0.695 54.175 54.840 0.049 0.000 0.815 163 L CB 2.454 44.621 42.059 0.181 0.000 1.268 163 L HN -0.246 nan 8.230 nan 0.000 0.428 164 V N 2.498 122.436 119.914 0.041 0.000 2.667 164 V HA -0.190 3.930 4.120 0.000 0.000 0.252 164 V C 1.713 177.766 176.094 -0.067 0.000 1.065 164 V CA 1.745 64.052 62.300 0.010 0.000 1.083 164 V CB -0.467 31.346 31.823 -0.018 0.000 0.692 164 V HN 0.803 nan 8.190 nan 0.000 0.468 165 N N -0.352 118.245 118.700 -0.173 0.000 2.331 165 N HA -0.049 4.691 4.740 0.000 0.000 0.180 165 N C 1.297 176.439 175.510 -0.613 0.000 1.019 165 N CA 1.267 54.045 53.050 -0.453 0.000 0.881 165 N CB -0.140 37.944 38.487 -0.671 0.000 0.972 165 N HN 0.509 nan 8.380 nan 0.000 0.435 166 F N -1.744 118.171 119.950 -0.058 0.000 2.721 166 F HA 0.307 4.834 4.527 0.000 0.000 0.301 166 F C 0.173 176.318 175.800 0.575 0.000 1.096 166 F CA -0.259 57.772 58.000 0.051 0.000 1.308 166 F CB 0.628 39.694 39.000 0.110 0.000 1.086 166 F HN 0.021 nan 8.300 nan 0.000 0.587 167 W N 1.654 123.132 121.300 0.296 0.000 3.615 167 W HA 0.213 4.873 4.660 0.000 0.000 0.319 167 W C -1.103 175.466 176.519 0.082 0.000 1.172 167 W CA -1.345 56.161 57.345 0.268 0.000 1.240 167 W CB 0.938 30.551 29.460 0.256 0.000 1.313 167 W HN -0.446 nan 8.180 nan 0.000 0.487 168 K N 5.196 125.354 120.400 -0.403 0.000 2.473 168 K HA -0.122 4.198 4.320 0.000 0.000 0.277 168 K C 0.490 176.871 176.600 -0.365 0.000 1.052 168 K CA 1.585 57.628 56.287 -0.407 0.000 1.114 168 K CB 0.368 32.561 32.500 -0.512 0.000 0.869 168 K HN 0.542 nan 8.250 nan 0.000 0.481 169 D N 2.422 122.719 120.400 -0.172 0.000 3.059 169 D HA -0.280 4.361 4.640 0.000 0.000 0.222 169 D C 0.141 176.447 176.300 0.009 0.000 1.185 169 D CA 1.234 55.181 54.000 -0.088 0.000 0.904 169 D CB -1.388 39.346 40.800 -0.110 0.000 1.122 169 D HN 0.867 nan 8.370 nan 0.000 0.410 170 A N -0.411 122.463 122.820 0.089 0.000 2.640 170 A HA -0.314 4.006 4.320 0.000 0.000 0.300 170 A C 0.407 178.241 177.584 0.417 0.000 1.499 170 A CA 1.042 53.263 52.037 0.307 0.000 0.759 170 A CB -1.582 17.554 19.000 0.226 0.000 1.048 170 A HN 0.418 nan 8.150 nan 0.000 0.450 171 N N 0.137 119.012 118.700 0.292 0.000 2.399 171 N HA 0.138 4.878 4.740 0.000 0.000 0.259 171 N C 1.039 176.733 175.510 0.308 0.000 1.160 171 N CA 0.649 53.805 53.050 0.176 0.000 0.946 171 N CB 0.774 39.234 38.487 -0.045 0.000 1.156 171 N HN 0.691 nan 8.380 nan 0.000 0.489 172 K N 3.050 123.395 120.400 -0.091 0.000 2.009 172 K HA -0.165 4.155 4.320 0.000 0.000 0.210 172 K C 1.300 177.402 176.600 -0.830 0.000 1.049 172 K CA 1.336 57.144 56.287 -0.799 0.000 0.929 172 K CB 0.162 31.863 32.500 -1.331 0.000 0.714 172 K HN 0.428 nan 8.250 nan 0.000 0.440 173 Q N 0.686 120.168 119.800 -0.530 0.000 2.096 173 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 173 Q C 2.074 177.981 176.000 -0.155 0.000 0.982 173 Q CA 1.611 57.204 55.803 -0.349 0.000 0.850 173 Q CB -0.364 28.281 28.738 -0.154 0.000 0.901 173 Q HN 0.375 nan 8.270 nan 0.000 0.422 174 E N -0.042 120.159 120.200 0.001 0.000 2.085 174 E HA -0.183 4.167 4.350 0.000 0.000 0.194 174 E C 1.767 178.562 176.600 0.325 0.000 0.994 174 E CA 0.942 57.444 56.400 0.171 0.000 0.801 174 E CB -0.407 29.405 29.700 0.187 0.000 0.743 174 E HN 0.431 nan 8.360 nan 0.000 0.453 175 Y N -0.340 120.124 120.300 0.273 0.000 2.224 175 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 175 Y C 1.754 177.703 175.900 0.081 0.000 1.146 175 Y CA 1.636 59.721 58.100 -0.025 0.000 1.182 175 Y CB -0.373 38.017 38.460 -0.117 0.000 0.983 175 Y HN 0.102 nan 8.280 nan 0.000 0.524 176 F N 0.062 119.833 119.950 -0.299 0.000 2.163 176 F HA -0.161 4.366 4.527 0.000 0.000 0.297 176 F C 2.580 178.123 175.800 -0.427 0.000 1.094 176 F CA 0.925 58.535 58.000 -0.651 0.000 1.290 176 F CB -0.253 37.878 39.000 -1.447 0.000 1.017 176 F HN -0.060 nan 8.300 nan 0.000 0.483 177 K N 1.023 121.371 120.400 -0.087 0.000 2.020 177 K HA -0.269 4.051 4.320 0.000 0.000 0.212 177 K C 2.066 178.623 176.600 -0.071 0.000 1.050 177 K CA 1.703 57.946 56.287 -0.074 0.000 0.929 177 K CB -0.485 31.863 32.500 -0.252 0.000 0.714 177 K HN 0.159 nan 8.250 nan 0.000 0.443 178 L N 0.413 121.604 121.223 -0.053 0.000 2.013 178 L HA -0.231 4.109 4.340 0.000 0.000 0.212 178 L C 2.300 179.140 176.870 -0.049 0.000 1.073 178 L CA 1.817 56.648 54.840 -0.013 0.000 0.753 178 L CB -0.653 41.247 42.059 -0.265 0.000 0.890 178 L HN 0.326 nan 8.230 nan 0.000 0.432 179 Y N 0.295 120.426 120.300 -0.281 0.000 2.200 179 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 179 Y C 2.577 178.535 175.900 0.096 0.000 1.137 179 Y CA 2.040 60.068 58.100 -0.120 0.000 1.163 179 Y CB -0.254 38.106 38.460 -0.168 0.000 0.988 179 Y HN 0.488 nan 8.280 nan 0.000 0.518 180 E N -0.502 119.761 120.200 0.105 0.000 2.077 180 E HA -0.174 4.176 4.350 0.000 0.000 0.193 180 E C 2.026 178.610 176.600 -0.027 0.000 0.989 180 E CA 1.797 58.249 56.400 0.087 0.000 0.800 180 E CB -0.239 29.640 29.700 0.299 0.000 0.746 180 E HN 0.353 nan 8.360 nan 0.000 0.452 181 V N 0.630 120.568 119.914 0.039 0.000 2.358 181 V HA -0.226 3.894 4.120 0.000 0.000 0.246 181 V C 2.334 178.470 176.094 0.069 0.000 1.047 181 V CA 2.119 64.481 62.300 0.103 0.000 1.035 181 V CB -0.647 31.334 31.823 0.264 0.000 0.658 181 V HN 0.394 nan 8.190 nan 0.000 0.452 182 T N 0.353 114.945 114.554 0.064 0.000 2.777 182 T HA -0.088 4.262 4.350 0.000 0.000 0.266 182 T C 2.059 176.658 174.700 -0.168 0.000 1.040 182 T CA 1.564 63.667 62.100 0.005 0.000 1.141 182 T CB -0.353 68.617 68.868 0.169 0.000 0.868 182 T HN 0.549 nan 8.240 nan 0.000 0.444 183 A N 1.851 124.476 122.820 -0.325 0.000 1.872 183 A HA -0.034 4.286 4.320 0.000 0.000 0.214 183 A C 2.364 179.845 177.584 -0.173 0.000 1.187 183 A CA 1.027 52.871 52.037 -0.321 0.000 0.614 183 A CB -0.452 18.176 19.000 -0.621 0.000 0.826 183 A HN 0.351 nan 8.150 nan 0.000 0.442 184 R N -0.376 120.036 120.500 -0.146 0.000 2.127 184 R HA -0.122 4.218 4.340 0.000 0.000 0.238 184 R C 2.365 178.611 176.300 -0.091 0.000 1.134 184 R CA 1.154 57.200 56.100 -0.090 0.000 0.975 184 R CB -0.429 29.835 30.300 -0.059 0.000 0.865 184 R HN 0.536 nan 8.270 nan 0.000 0.447 185 A N 0.598 123.353 122.820 -0.107 0.000 1.872 185 A HA -0.074 4.246 4.320 0.000 0.000 0.214 185 A C 2.354 179.845 177.584 -0.155 0.000 1.187 185 A CA 1.043 53.005 52.037 -0.126 0.000 0.614 185 A CB -0.477 18.429 19.000 -0.158 0.000 0.826 185 A HN 0.094 nan 8.150 nan 0.000 0.442 186 V N 0.544 120.352 119.914 -0.176 0.000 2.332 186 V HA -0.233 3.887 4.120 0.000 0.000 0.248 186 V C 2.507 178.503 176.094 -0.162 0.000 1.055 186 V CA 2.185 64.367 62.300 -0.197 0.000 1.038 186 V CB -0.531 31.180 31.823 -0.186 0.000 0.651 186 V HN 0.413 nan 8.190 nan 0.000 0.450 187 K N 0.536 120.864 120.400 -0.120 0.000 2.155 187 K HA -0.050 4.270 4.320 0.000 0.000 0.203 187 K C 2.468 179.005 176.600 -0.106 0.000 1.052 187 K CA 1.460 57.687 56.287 -0.101 0.000 0.948 187 K CB -0.612 31.846 32.500 -0.070 0.000 0.728 187 K HN 0.678 nan 8.250 nan 0.000 0.448 188 S N 0.639 116.280 115.700 -0.098 0.000 2.383 188 S HA -0.114 4.356 4.470 0.000 0.000 0.229 188 S C 2.215 176.758 174.600 -0.096 0.000 1.030 188 S CA 1.366 59.514 58.200 -0.087 0.000 1.002 188 S CB -0.695 62.460 63.200 -0.075 0.000 0.829 188 S HN -0.023 nan 8.310 nan 0.000 0.467 189 V N 1.675 121.522 119.914 -0.111 0.000 2.283 189 V HA 0.079 4.199 4.120 0.000 0.000 0.243 189 V C 0.825 176.853 176.094 -0.110 0.000 1.039 189 V CA 1.789 64.024 62.300 -0.108 0.000 1.016 189 V CB -0.782 30.968 31.823 -0.121 0.000 0.650 189 V HN 0.698 nan 8.190 nan 0.000 0.449 190 D N -1.883 118.440 120.400 -0.130 0.000 2.977 190 D HA 0.297 4.937 4.640 0.000 0.000 0.220 190 D C -2.338 173.844 176.300 -0.197 0.000 1.267 190 D CA -1.303 52.605 54.000 -0.154 0.000 0.884 190 D CB 2.292 43.023 40.800 -0.115 0.000 1.667 190 D HN -0.087 nan 8.370 nan 0.000 0.536 191 P HA -0.077 nan 4.420 nan 0.000 0.226 191 P C 0.416 177.578 177.300 -0.231 0.000 1.153 191 P CA 0.840 63.758 63.100 -0.304 0.000 0.777 191 P CB 0.165 31.644 31.700 -0.369 0.000 0.794 192 H N -1.020 118.065 119.070 0.025 0.000 2.551 192 H HA 0.242 4.798 4.556 0.000 0.000 0.271 192 H C 0.894 176.275 175.328 0.087 0.000 0.984 192 H CA -0.333 55.746 56.048 0.052 0.000 1.164 192 H CB -0.338 29.449 29.762 0.042 0.000 1.437 192 H HN 0.171 nan 8.280 nan 0.000 0.550 193 L N 2.499 123.794 121.223 0.119 0.000 2.462 193 L HA 0.035 4.375 4.340 0.000 0.000 0.272 193 L C 0.386 177.398 176.870 0.236 0.000 1.166 193 L CA -0.000 54.932 54.840 0.154 0.000 0.880 193 L CB 0.542 42.552 42.059 -0.081 0.000 1.142 193 L HN -0.046 nan 8.230 nan 0.000 0.473 194 Q N 3.878 123.925 119.800 0.413 0.000 2.349 194 Q HA 0.374 4.714 4.340 0.000 0.000 0.254 194 Q C -0.488 175.917 176.000 0.676 0.000 0.980 194 Q CA -0.119 55.965 55.803 0.467 0.000 0.924 194 Q CB 2.272 31.260 28.738 0.416 0.000 1.209 194 Q HN 0.453 nan 8.270 nan 0.000 0.445 195 V N 1.421 121.621 119.914 0.477 0.000 2.823 195 V HA 0.970 5.090 4.120 0.000 0.000 0.312 195 V C -0.456 175.614 176.094 -0.039 0.000 1.072 195 V CA -0.230 62.333 62.300 0.439 0.000 0.937 195 V CB 2.060 34.072 31.823 0.315 0.000 1.013 195 V HN 0.852 nan 8.190 nan 0.000 0.430 196 G N 2.518 111.141 108.800 -0.295 0.000 2.606 196 G HA2 0.864 4.824 3.960 0.000 0.000 0.300 196 G HA3 0.864 4.824 3.960 0.000 0.000 0.300 196 G C -0.451 174.411 174.900 -0.064 0.000 1.360 196 G CA -0.073 44.504 45.100 -0.871 0.000 0.783 196 G HN 1.687 nan 8.290 nan 0.000 0.484 197 G N -1.615 107.066 108.800 -0.198 0.000 2.320 197 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 197 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 197 G C -2.884 171.549 174.900 -0.778 0.000 1.306 197 G CA 0.128 45.003 45.100 -0.375 0.000 0.836 197 G HN 0.562 nan 8.290 nan 0.000 0.517 198 P HA 0.310 nan 4.420 nan 0.000 0.258 198 P C 0.898 177.918 177.300 -0.465 0.000 1.416 198 P CA 1.030 63.687 63.100 -0.739 0.000 0.927 198 P CB 0.675 31.968 31.700 -0.678 0.000 1.444 199 A N 0.622 123.258 122.820 -0.307 0.000 2.799 199 A HA -0.208 4.112 4.320 0.000 0.000 0.287 199 A C 0.569 177.741 177.584 -0.686 0.000 1.484 199 A CA 0.805 52.650 52.037 -0.321 0.000 0.813 199 A CB -2.715 16.224 19.000 -0.102 0.000 1.009 199 A HN 0.563 nan 8.150 nan 0.000 0.545 200 I N -3.494 116.689 120.570 -0.645 0.000 2.720 200 I HA 0.554 4.724 4.170 0.000 0.000 0.287 200 I C 1.144 176.826 176.117 -0.724 0.000 1.090 200 I CA -0.954 59.919 61.300 -0.712 0.000 1.384 200 I CB 0.908 38.524 38.000 -0.640 0.000 1.420 200 I HN 0.319 nan 8.210 nan 0.000 0.575 201 C N 3.762 122.719 119.300 -0.572 0.000 2.553 201 C HA 0.568 5.028 4.460 0.000 0.000 0.345 201 C C 1.419 176.295 174.990 -0.189 0.000 1.369 201 C CA 0.318 59.163 59.018 -0.287 0.000 2.447 201 C CB 0.497 28.154 27.740 -0.139 0.000 2.358 201 C HN 1.036 nan 8.230 nan 0.000 0.676 202 G N -0.300 108.478 108.800 -0.037 0.000 2.631 202 G HA2 0.428 4.388 3.960 0.000 0.000 0.271 202 G HA3 0.428 4.388 3.960 0.000 0.000 0.271 202 G C 0.955 175.842 174.900 -0.021 0.000 1.302 202 G CA 0.479 45.577 45.100 -0.003 0.000 1.002 202 G HN 2.080 nan 8.290 nan 0.000 0.519 203 G N -2.143 106.667 108.800 0.016 0.000 2.147 203 G HA2 -0.065 3.895 3.960 0.000 0.000 0.244 203 G HA3 -0.065 3.895 3.960 0.000 0.000 0.244 203 G C 0.526 175.440 174.900 0.024 0.000 1.005 203 G CA 0.997 46.112 45.100 0.025 0.000 0.713 203 G HN 1.716 nan 8.290 nan 0.000 0.515 204 S N -0.968 114.745 115.700 0.022 0.000 2.586 204 S HA 0.257 4.727 4.470 0.000 0.000 0.218 204 S C 0.539 175.233 174.600 0.156 0.000 0.761 204 S CA 0.398 58.643 58.200 0.075 0.000 0.999 204 S CB -0.034 63.096 63.200 -0.116 0.000 1.634 204 S HN 0.189 nan 8.310 nan 0.000 0.482 205 D N 1.969 122.448 120.400 0.131 0.000 2.363 205 D HA -0.029 4.611 4.640 0.000 0.000 0.220 205 D C 2.083 178.502 176.300 0.198 0.000 0.994 205 D CA 0.449 54.529 54.000 0.134 0.000 0.890 205 D CB 0.259 41.111 40.800 0.087 0.000 0.906 205 D HN 0.725 nan 8.370 nan 0.000 0.530 206 E N -0.302 120.031 120.200 0.223 0.000 2.268 206 E HA -0.187 4.163 4.350 0.000 0.000 0.195 206 E C 1.625 178.378 176.600 0.254 0.000 0.995 206 E CA 0.386 56.902 56.400 0.193 0.000 0.836 206 E CB -0.810 28.971 29.700 0.134 0.000 0.763 206 E HN 0.344 nan 8.360 nan 0.000 0.491 207 W N 1.250 122.606 121.300 0.093 0.000 2.350 207 W HA 0.015 4.675 4.660 0.000 0.000 0.289 207 W C 2.215 178.854 176.519 0.199 0.000 1.215 207 W CA 0.864 58.293 57.345 0.139 0.000 1.236 207 W CB -0.304 29.173 29.460 0.029 0.000 1.130 207 W HN 0.043 nan 8.180 nan 0.000 0.541 208 I N -0.715 120.079 120.570 0.373 0.000 2.162 208 I HA -0.298 3.872 4.170 0.000 0.000 0.238 208 I C 2.393 178.692 176.117 0.303 0.000 1.076 208 I CA 1.727 63.210 61.300 0.306 0.000 1.353 208 I CB -1.057 37.054 38.000 0.186 0.000 1.063 208 I HN -0.197 nan 8.210 nan 0.000 0.408 209 T N 0.446 115.137 114.554 0.227 0.000 2.624 209 T HA -0.295 4.055 4.350 0.000 0.000 0.266 209 T C 1.503 176.338 174.700 0.225 0.000 1.050 209 T CA 2.132 64.350 62.100 0.196 0.000 1.163 209 T CB -0.494 68.464 68.868 0.149 0.000 0.861 209 T HN 0.323 nan 8.240 nan 0.000 0.443 210 D N 0.115 120.669 120.400 0.256 0.000 2.084 210 D HA -0.024 4.616 4.640 0.000 0.000 0.194 210 D C 1.716 178.133 176.300 0.196 0.000 0.990 210 D CA 0.635 54.805 54.000 0.284 0.000 0.826 210 D CB -0.624 40.358 40.800 0.304 0.000 0.971 210 D HN 0.356 nan 8.370 nan 0.000 0.453 211 F N 1.384 121.368 119.950 0.056 0.000 2.120 211 F HA -0.191 4.336 4.527 0.000 0.000 0.300 211 F C 2.034 177.716 175.800 -0.197 0.000 1.095 211 F CA 1.359 59.171 58.000 -0.313 0.000 1.249 211 F CB -0.333 38.702 39.000 0.058 0.000 0.995 211 F HN -0.080 nan 8.300 nan 0.000 0.480 212 L N -1.077 120.090 121.223 -0.094 0.000 2.131 212 L HA -0.184 4.156 4.340 0.000 0.000 0.206 212 L C 2.656 179.554 176.870 0.047 0.000 1.087 212 L CA 1.197 55.952 54.840 -0.142 0.000 0.767 212 L CB -1.039 41.072 42.059 0.086 0.000 0.917 212 L HN 0.259 nan 8.230 nan 0.000 0.441 213 H N -0.046 119.037 119.070 0.023 0.000 2.357 213 H HA -0.229 4.327 4.556 0.000 0.000 0.301 213 H C 2.194 177.507 175.328 -0.025 0.000 1.082 213 H CA 1.976 58.041 56.048 0.027 0.000 1.342 213 H CB -0.033 29.756 29.762 0.043 0.000 1.389 213 H HN 0.284 nan 8.280 nan 0.000 0.511 214 F N 1.081 120.941 119.950 -0.151 0.000 2.091 214 F HA -0.269 4.258 4.527 0.000 0.000 0.299 214 F C 2.691 178.328 175.800 -0.271 0.000 1.103 214 F CA 1.815 59.649 58.000 -0.276 0.000 1.228 214 F CB -0.912 37.638 39.000 -0.750 0.000 0.984 214 F HN 0.179 nan 8.300 nan 0.000 0.477 215 C N 0.525 119.625 119.300 -0.332 0.000 2.446 215 C HA -0.030 4.430 4.460 0.000 0.000 0.277 215 C C 3.168 178.119 174.990 -0.066 0.000 1.275 215 C CA 0.994 59.814 59.018 -0.329 0.000 1.727 215 C CB -1.823 25.583 27.740 -0.557 0.000 2.010 215 C HN 0.675 nan 8.230 nan 0.000 0.486 216 A N 0.218 123.096 122.820 0.098 0.000 1.858 216 A HA -0.247 4.073 4.320 0.000 0.000 0.216 216 A C 2.110 179.555 177.584 -0.231 0.000 1.190 216 A CA 1.929 53.920 52.037 -0.077 0.000 0.617 216 A CB -0.683 18.137 19.000 -0.301 0.000 0.827 216 A HN 0.684 nan 8.150 nan 0.000 0.443 217 E N -0.880 119.124 120.200 -0.326 0.000 2.152 217 E HA -0.079 4.271 4.350 0.000 0.000 0.192 217 E C 1.598 178.046 176.600 -0.252 0.000 0.983 217 E CA 0.503 56.733 56.400 -0.282 0.000 0.818 217 E CB 0.059 29.620 29.700 -0.230 0.000 0.758 217 E HN 0.456 nan 8.360 nan 0.000 0.467 218 R N 0.082 120.362 120.500 -0.368 0.000 2.432 218 R HA 0.205 4.545 4.340 0.000 0.000 0.260 218 R C -0.202 175.936 176.300 -0.271 0.000 0.935 218 R CA -0.139 55.735 56.100 -0.377 0.000 1.080 218 R CB 0.471 30.357 30.300 -0.690 0.000 1.155 218 R HN 0.058 nan 8.270 nan 0.000 0.531 219 R N 0.528 120.909 120.500 -0.198 0.000 3.264 219 R HA -0.113 4.228 4.340 0.000 0.000 0.251 219 R C -0.689 175.561 176.300 -0.082 0.000 0.971 219 R CA 0.464 56.504 56.100 -0.100 0.000 0.658 219 R CB -2.286 27.962 30.300 -0.087 0.000 1.095 219 R HN -0.030 nan 8.270 nan 0.000 0.443 220 V N 1.145 121.000 119.914 -0.099 0.000 2.472 220 V HA 0.319 4.439 4.120 0.000 0.000 0.290 220 V C -1.625 174.463 176.094 -0.011 0.000 1.037 220 V CA -2.001 60.260 62.300 -0.066 0.000 0.908 220 V CB 1.742 33.527 31.823 -0.063 0.000 0.985 220 V HN 0.071 nan 8.190 nan 0.000 0.454 221 P HA 0.264 nan 4.420 nan 0.000 0.271 221 P C -0.941 176.375 177.300 0.027 0.000 1.220 221 P CA 0.024 63.135 63.100 0.018 0.000 0.768 221 P CB 0.617 32.325 31.700 0.013 0.000 0.848 222 V N 0.449 120.291 119.914 -0.120 0.000 2.577 222 V HA 0.424 4.544 4.120 0.000 0.000 0.303 222 V C 0.035 176.054 176.094 -0.124 0.000 1.042 222 V CA -0.452 61.737 62.300 -0.185 0.000 0.872 222 V CB 2.381 33.832 31.823 -0.620 0.000 0.998 222 V HN 0.359 nan 8.190 nan 0.000 0.423 223 D N 3.284 123.672 120.400 -0.019 0.000 2.433 223 D HA 0.313 4.953 4.640 0.000 0.000 0.211 223 D C -0.261 176.195 176.300 0.259 0.000 1.114 223 D CA 0.851 54.936 54.000 0.142 0.000 0.837 223 D CB 1.216 42.172 40.800 0.261 0.000 0.984 223 D HN 0.668 nan 8.370 nan 0.000 0.505 224 F N -1.707 118.299 119.950 0.094 0.000 2.804 224 F HA 0.345 4.872 4.527 0.000 0.000 0.320 224 F C -2.019 173.836 175.800 0.092 0.000 1.135 224 F CA -1.360 56.662 58.000 0.037 0.000 0.947 224 F CB 0.428 39.436 39.000 0.013 0.000 1.260 224 F HN -0.361 nan 8.300 nan 0.000 0.447 225 V N 2.385 122.425 119.914 0.211 0.000 2.713 225 V HA 0.848 4.968 4.120 0.000 0.000 0.307 225 V C -0.205 176.060 176.094 0.286 0.000 1.052 225 V CA 0.042 62.438 62.300 0.160 0.000 0.967 225 V CB 1.753 33.641 31.823 0.109 0.000 1.019 225 V HN 1.128 nan 8.190 nan 0.000 0.459 226 S N 4.494 120.295 115.700 0.168 0.000 2.595 226 S HA 0.903 5.373 4.470 0.000 0.000 0.281 226 S C -0.910 173.669 174.600 -0.036 0.000 1.117 226 S CA -0.878 57.420 58.200 0.164 0.000 0.873 226 S CB 2.698 66.099 63.200 0.334 0.000 1.108 226 S HN 0.843 nan 8.310 nan 0.000 0.477 227 R N 0.709 121.185 120.500 -0.039 0.000 2.664 227 R HA 0.302 4.642 4.340 0.000 0.000 0.260 227 R C -1.849 174.466 176.300 0.025 0.000 1.062 227 R CA -0.477 55.548 56.100 -0.125 0.000 0.902 227 R CB 1.027 31.268 30.300 -0.098 0.000 1.258 227 R HN 0.933 nan 8.270 nan 0.000 0.465 228 H N 0.506 119.471 119.070 -0.176 0.000 2.496 228 H HA 0.680 5.236 4.556 0.000 0.000 0.342 228 H C -0.509 174.753 175.328 -0.109 0.000 1.170 228 H CA -0.651 55.280 56.048 -0.195 0.000 1.274 228 H CB 1.859 31.501 29.762 -0.201 0.000 1.538 228 H HN 0.645 nan 8.280 nan 0.000 0.542 229 A N 2.764 125.577 122.820 -0.011 0.000 2.411 229 A HA 0.555 4.875 4.320 0.000 0.000 0.285 229 A C -1.511 176.009 177.584 -0.108 0.000 1.129 229 A CA -0.516 51.572 52.037 0.085 0.000 0.736 229 A CB 0.397 19.595 19.000 0.329 0.000 1.186 229 A HN 0.580 nan 8.150 nan 0.000 0.445 230 Y N 0.243 120.682 120.300 0.232 0.000 2.659 230 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 230 Y C 1.504 177.531 175.900 0.211 0.000 1.064 230 Y CA 0.209 58.455 58.100 0.242 0.000 1.141 230 Y CB 2.571 41.225 38.460 0.323 0.000 1.316 230 Y HN 0.647 nan 8.280 nan 0.000 0.509 231 T N -3.976 110.802 114.554 0.373 0.000 3.087 231 T HA 0.121 4.471 4.350 0.000 0.000 0.283 231 T C -0.100 174.702 174.700 0.170 0.000 0.956 231 T CA -0.180 62.070 62.100 0.249 0.000 0.894 231 T CB -0.407 68.620 68.868 0.265 0.000 1.160 231 T HN 0.446 nan 8.240 nan 0.000 0.532 232 S N 1.417 117.198 115.700 0.136 0.000 2.499 232 S HA 0.540 5.010 4.470 0.000 0.000 0.275 232 S C 0.034 174.665 174.600 0.051 0.000 1.257 232 S CA -0.776 57.407 58.200 -0.030 0.000 1.050 232 S CB 1.126 64.148 63.200 -0.296 0.000 0.937 232 S HN 0.298 nan 8.310 nan 0.000 0.490 233 K N 1.828 122.254 120.400 0.043 0.000 2.229 233 K HA 0.438 4.758 4.320 0.000 0.000 0.250 233 K C 0.674 177.322 176.600 0.080 0.000 1.016 233 K CA 0.393 56.733 56.287 0.088 0.000 0.866 233 K CB 0.068 32.594 32.500 0.044 0.000 1.028 233 K HN 0.899 nan 8.250 nan 0.000 0.514 234 A N 2.306 125.223 122.820 0.161 0.000 2.445 234 A HA 0.212 4.532 4.320 0.000 0.000 0.242 234 A C -2.120 175.518 177.584 0.090 0.000 1.075 234 A CA -1.184 50.962 52.037 0.183 0.000 0.777 234 A CB -0.498 18.603 19.000 0.167 0.000 1.013 234 A HN 0.473 nan 8.150 nan 0.000 0.493 235 P HA -0.057 nan 4.420 nan 0.000 0.258 235 P C 0.137 177.454 177.300 0.028 0.000 1.187 235 P CA 0.621 63.700 63.100 -0.035 0.000 0.767 235 P CB 0.151 31.594 31.700 -0.429 0.000 0.770 236 H N 3.317 122.372 119.070 -0.025 0.000 2.525 236 H HA 0.243 4.799 4.556 0.000 0.000 0.275 236 H C 0.062 175.396 175.328 0.010 0.000 0.984 236 H CA 0.441 56.486 56.048 -0.006 0.000 1.264 236 H CB 0.622 30.387 29.762 0.006 0.000 1.432 236 H HN 0.310 nan 8.280 nan 0.000 0.549 237 K N 0.597 120.672 120.400 -0.542 0.000 2.464 237 K HA 0.402 4.722 4.320 0.000 0.000 0.253 237 K C -1.236 175.325 176.600 -0.065 0.000 0.933 237 K CA -0.696 55.429 56.287 -0.270 0.000 0.801 237 K CB 2.315 34.657 32.500 -0.265 0.000 1.271 237 K HN 0.004 nan 8.250 nan 0.000 0.430 238 K N 2.064 122.443 120.400 -0.035 0.000 2.397 238 K HA 0.280 4.600 4.320 0.000 0.000 0.253 238 K C -0.360 176.299 176.600 0.099 0.000 0.932 238 K CA -0.706 55.580 56.287 -0.002 0.000 0.795 238 K CB 2.116 34.565 32.500 -0.085 0.000 1.159 238 K HN 0.831 nan 8.250 nan 0.000 0.424 239 T N -1.556 113.074 114.554 0.128 0.000 2.876 239 T HA 0.286 4.636 4.350 0.000 0.000 0.277 239 T C 1.095 175.842 174.700 0.079 0.000 0.997 239 T CA -0.715 61.451 62.100 0.111 0.000 0.966 239 T CB 0.180 69.090 68.868 0.069 0.000 1.312 239 T HN 0.511 nan 8.240 nan 0.000 0.598 240 F N -0.480 119.481 119.950 0.019 0.000 2.722 240 F HA 0.329 4.856 4.527 0.000 0.000 0.298 240 F C 1.523 177.311 175.800 -0.021 0.000 1.175 240 F CA 0.745 58.752 58.000 0.012 0.000 1.462 240 F CB -0.323 38.677 39.000 0.000 0.000 1.111 240 F HN 0.774 nan 8.300 nan 0.000 0.592 241 E N -1.515 118.303 120.200 -0.638 0.000 2.608 241 E HA 0.212 4.562 4.350 0.000 0.000 0.204 241 E C -0.552 175.730 176.600 -0.530 0.000 0.884 241 E CA -0.094 55.743 56.400 -0.939 0.000 1.533 241 E CB 0.346 28.927 29.700 -1.865 0.000 1.559 241 E HN 0.449 nan 8.360 nan 0.000 0.864 242 Y N -0.465 119.688 120.300 -0.245 0.000 2.524 242 Y HA 0.436 4.987 4.550 0.000 0.000 0.347 242 Y C -1.208 174.640 175.900 -0.087 0.000 1.005 242 Y CA -1.269 56.652 58.100 -0.298 0.000 1.025 242 Y CB 1.963 40.096 38.460 -0.545 0.000 1.275 242 Y HN -0.084 nan 8.280 nan 0.000 0.460 243 Y N 1.908 122.058 120.300 -0.249 0.000 2.341 243 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 243 Y C -1.074 174.606 175.900 -0.366 0.000 0.965 243 Y CA -1.047 56.924 58.100 -0.215 0.000 1.108 243 Y CB 1.491 39.875 38.460 -0.126 0.000 1.180 243 Y HN 0.509 nan 8.280 nan 0.000 0.458 244 Y N 2.691 123.022 120.300 0.052 0.000 2.360 244 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 244 Y C -0.275 175.743 175.900 0.198 0.000 1.039 244 Y CA -0.701 57.434 58.100 0.058 0.000 1.109 244 Y CB 1.681 40.162 38.460 0.035 0.000 1.201 244 Y HN 0.445 nan 8.280 nan 0.000 0.458 245 Q N 2.286 122.246 119.800 0.267 0.000 2.315 245 Q HA 0.283 4.623 4.340 0.000 0.000 0.273 245 Q C -1.289 174.675 176.000 -0.061 0.000 1.053 245 Q CA -1.031 54.822 55.803 0.084 0.000 0.817 245 Q CB 2.863 31.547 28.738 -0.090 0.000 1.326 245 Q HN 0.625 nan 8.270 nan 0.000 0.423 246 E N 1.929 122.034 120.200 -0.159 0.000 2.366 246 E HA 0.307 4.657 4.350 0.000 0.000 0.266 246 E C -0.725 175.837 176.600 -0.063 0.000 1.051 246 E CA -0.090 56.220 56.400 -0.149 0.000 0.884 246 E CB 0.961 30.557 29.700 -0.173 0.000 1.006 246 E HN 0.323 nan 8.360 nan 0.000 0.417 247 L N 2.456 123.666 121.223 -0.021 0.000 2.346 247 L HA 0.279 4.619 4.340 0.000 0.000 0.276 247 L C 0.368 177.299 176.870 0.102 0.000 1.006 247 L CA -0.975 53.887 54.840 0.037 0.000 0.817 247 L CB 1.434 43.513 42.059 0.034 0.000 1.272 247 L HN 0.357 nan 8.230 nan 0.000 0.421 248 E N 3.337 123.616 120.200 0.133 0.000 2.408 248 E HA 0.206 4.556 4.350 0.000 0.000 0.259 248 E C -2.216 174.521 176.600 0.227 0.000 1.110 248 E CA -1.542 54.943 56.400 0.141 0.000 0.929 248 E CB 0.308 30.084 29.700 0.127 0.000 0.971 248 E HN 0.276 nan 8.360 nan 0.000 0.438 249 P HA 0.097 nan 4.420 nan 0.000 0.273 249 P C -2.131 175.109 177.300 -0.101 0.000 1.250 249 P CA -1.239 61.864 63.100 0.005 0.000 0.793 249 P CB -0.093 31.586 31.700 -0.034 0.000 1.011 250 P HA -0.145 nan 4.420 nan 0.000 0.218 250 P C 1.564 178.746 177.300 -0.197 0.000 1.148 250 P CA 1.396 64.233 63.100 -0.439 0.000 0.822 250 P CB -0.138 31.212 31.700 -0.585 0.000 0.784 251 E N -0.124 119.987 120.200 -0.149 0.000 2.130 251 E HA -0.254 4.096 4.350 0.000 0.000 0.196 251 E C 1.781 178.314 176.600 -0.113 0.000 0.998 251 E CA 1.191 57.522 56.400 -0.115 0.000 0.806 251 E CB -0.681 28.977 29.700 -0.071 0.000 0.738 251 E HN 0.370 nan 8.360 nan 0.000 0.459 252 D N 0.149 120.512 120.400 -0.061 0.000 2.117 252 D HA -0.178 4.462 4.640 0.000 0.000 0.197 252 D C 2.146 178.411 176.300 -0.057 0.000 0.987 252 D CA 0.984 54.967 54.000 -0.028 0.000 0.829 252 D CB -0.027 40.796 40.800 0.038 0.000 0.961 252 D HN 0.187 nan 8.370 nan 0.000 0.460 253 M N 0.213 119.767 119.600 -0.077 0.000 2.117 253 M HA -0.138 4.342 4.480 0.000 0.000 0.262 253 M C 2.252 178.226 176.300 -0.543 0.000 1.065 253 M CA 1.169 56.352 55.300 -0.195 0.000 1.114 253 M CB 0.038 32.540 32.600 -0.163 0.000 1.361 253 M HN 0.024 nan 8.290 nan 0.000 0.408 254 L N -0.404 120.493 121.223 -0.542 0.000 2.141 254 L HA -0.166 4.174 4.340 0.000 0.000 0.209 254 L C 2.297 178.887 176.870 -0.466 0.000 1.094 254 L CA 0.966 55.435 54.840 -0.618 0.000 0.763 254 L CB -0.603 41.237 42.059 -0.365 0.000 0.908 254 L HN 0.307 nan 8.230 nan 0.000 0.437 255 E N 0.214 120.238 120.200 -0.293 0.000 2.152 255 E HA -0.208 4.142 4.350 0.000 0.000 0.192 255 E C 2.182 178.703 176.600 -0.132 0.000 0.983 255 E CA 1.109 57.381 56.400 -0.215 0.000 0.818 255 E CB 0.060 29.687 29.700 -0.122 0.000 0.758 255 E HN 0.369 nan 8.360 nan 0.000 0.467 256 Q N -1.050 118.712 119.800 -0.064 0.000 2.084 256 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 256 Q C 1.703 177.812 176.000 0.182 0.000 0.978 256 Q CA 1.492 57.338 55.803 0.072 0.000 0.844 256 Q CB -0.163 28.658 28.738 0.137 0.000 0.898 256 Q HN 0.309 nan 8.270 nan 0.000 0.426 257 F N 0.823 120.676 119.950 -0.162 0.000 2.113 257 F HA -0.124 4.403 4.527 0.000 0.000 0.297 257 F C 2.272 177.972 175.800 -0.167 0.000 1.103 257 F CA 1.178 59.095 58.000 -0.139 0.000 1.248 257 F CB -0.838 38.085 39.000 -0.128 0.000 0.999 257 F HN 0.024 nan 8.300 nan 0.000 0.475 258 K N -0.059 120.206 120.400 -0.225 0.000 1.985 258 K HA -0.169 4.151 4.320 0.000 0.000 0.210 258 K C 2.125 178.676 176.600 -0.081 0.000 1.047 258 K CA 2.143 58.225 56.287 -0.340 0.000 0.932 258 K CB -0.534 31.564 32.500 -0.670 0.000 0.716 258 K HN 0.085 nan 8.250 nan 0.000 0.439 259 T N 0.518 115.030 114.554 -0.069 0.000 2.665 259 T HA -0.152 4.198 4.350 0.000 0.000 0.268 259 T C 1.782 176.494 174.700 0.020 0.000 1.035 259 T CA 1.737 63.830 62.100 -0.013 0.000 1.151 259 T CB -0.184 68.681 68.868 -0.005 0.000 0.862 259 T HN 0.056 nan 8.240 nan 0.000 0.438 260 V N 1.381 121.313 119.914 0.032 0.000 2.379 260 V HA -0.102 4.018 4.120 0.000 0.000 0.245 260 V C 2.550 178.669 176.094 0.041 0.000 1.044 260 V CA 1.656 63.980 62.300 0.039 0.000 1.036 260 V CB -0.572 31.267 31.823 0.028 0.000 0.664 260 V HN 0.278 nan 8.190 nan 0.000 0.453 261 R N 1.699 122.227 120.500 0.047 0.000 2.103 261 R HA -0.176 4.164 4.340 0.000 0.000 0.242 261 R C 2.099 178.430 176.300 0.052 0.000 1.142 261 R CA 2.232 58.367 56.100 0.058 0.000 0.960 261 R CB -1.095 29.270 30.300 0.109 0.000 0.858 261 R HN 0.423 nan 8.270 nan 0.000 0.439 262 A N 0.471 123.320 122.820 0.048 0.000 1.902 262 A HA -0.081 4.239 4.320 0.000 0.000 0.217 262 A C 2.360 179.968 177.584 0.040 0.000 1.181 262 A CA 1.580 53.641 52.037 0.040 0.000 0.623 262 A CB -0.608 18.411 19.000 0.033 0.000 0.818 262 A HN 0.375 nan 8.150 nan 0.000 0.443 263 L N -0.531 120.721 121.223 0.049 0.000 2.017 263 L HA -0.207 4.133 4.340 0.000 0.000 0.208 263 L C 2.504 179.416 176.870 0.070 0.000 1.073 263 L CA 1.427 56.305 54.840 0.063 0.000 0.745 263 L CB -0.588 41.517 42.059 0.077 0.000 0.894 263 L HN 0.396 nan 8.230 nan 0.000 0.432 264 I N -0.655 119.956 120.570 0.067 0.000 2.163 264 I HA -0.310 3.860 4.170 0.000 0.000 0.243 264 I C 2.738 178.880 176.117 0.041 0.000 1.085 264 I CA 1.310 62.653 61.300 0.071 0.000 1.347 264 I CB -0.453 37.583 38.000 0.061 0.000 1.044 264 I HN 0.224 nan 8.210 nan 0.000 0.408 265 R N 0.525 121.034 120.500 0.014 0.000 2.152 265 R HA -0.169 4.171 4.340 0.000 0.000 0.232 265 R C 1.963 178.253 176.300 -0.017 0.000 1.117 265 R CA 1.146 57.229 56.100 -0.028 0.000 0.981 265 R CB -0.262 30.025 30.300 -0.021 0.000 0.870 265 R HN 0.502 nan 8.270 nan 0.000 0.451 266 Q N 0.260 120.070 119.800 0.016 0.000 2.403 266 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 266 Q C 0.533 176.557 176.000 0.039 0.000 0.932 266 Q CA 0.091 55.908 55.803 0.024 0.000 0.945 266 Q CB 0.686 29.444 28.738 0.035 0.000 1.045 266 Q HN 0.193 nan 8.270 nan 0.000 0.511 267 S N -0.751 114.982 115.700 0.055 0.000 2.707 267 S HA 0.297 4.767 4.470 0.000 0.000 0.276 267 S C -1.992 172.637 174.600 0.049 0.000 1.179 267 S CA -1.318 56.937 58.200 0.092 0.000 0.992 267 S CB 0.739 64.028 63.200 0.148 0.000 1.030 267 S HN -0.172 nan 8.310 nan 0.000 0.554 268 P HA 0.147 nan 4.420 nan 0.000 0.234 268 P C -0.559 176.509 177.300 -0.387 0.000 1.167 268 P CA 0.880 63.870 63.100 -0.184 0.000 0.763 268 P CB -0.177 31.359 31.700 -0.274 0.000 0.835 269 F N -0.567 119.361 119.950 -0.037 0.000 2.531 269 F HA 0.314 4.841 4.527 0.000 0.000 0.333 269 F C -1.595 174.193 175.800 -0.020 0.000 1.292 269 F CA -2.310 55.683 58.000 -0.013 0.000 1.184 269 F CB 0.991 39.979 39.000 -0.019 0.000 1.426 269 F HN -0.104 nan 8.300 nan 0.000 0.559 270 P HA -0.158 nan 4.420 nan 0.000 0.225 270 P C 0.860 178.026 177.300 -0.224 0.000 1.148 270 P CA 1.571 64.601 63.100 -0.116 0.000 0.779 270 P CB 0.185 31.736 31.700 -0.249 0.000 0.780 271 H N -1.202 117.929 119.070 0.101 0.000 2.586 271 H HA 0.241 4.798 4.556 0.000 0.000 0.273 271 H C 1.064 176.444 175.328 0.088 0.000 0.997 271 H CA -0.363 55.733 56.048 0.081 0.000 1.177 271 H CB 0.170 29.972 29.762 0.067 0.000 1.471 271 H HN 0.159 nan 8.280 nan 0.000 0.538 272 L N 3.215 124.549 121.223 0.185 0.000 2.514 272 L HA 0.026 4.366 4.340 0.000 0.000 0.280 272 L C -1.791 175.127 176.870 0.080 0.000 1.223 272 L CA -1.492 53.432 54.840 0.142 0.000 0.864 272 L CB 0.090 42.213 42.059 0.107 0.000 1.118 272 L HN -0.074 nan 8.230 nan 0.000 0.494 273 P HA 0.055 nan 4.420 nan 0.000 0.269 273 P C -0.808 176.383 177.300 -0.183 0.000 1.215 273 P CA -0.313 62.734 63.100 -0.089 0.000 0.780 273 P CB 0.599 32.214 31.700 -0.143 0.000 0.898 274 L N 4.012 125.083 121.223 -0.255 0.000 2.316 274 L HA 0.377 4.717 4.340 0.000 0.000 0.280 274 L C -0.958 175.734 176.870 -0.298 0.000 1.006 274 L CA -0.357 54.358 54.840 -0.209 0.000 0.836 274 L CB 0.111 42.110 42.059 -0.100 0.000 1.221 274 L HN 0.330 nan 8.230 nan 0.000 0.418 275 H N 6.421 125.535 119.070 0.073 0.000 2.519 275 H HA 0.408 4.964 4.556 0.000 0.000 0.316 275 H C -0.368 174.931 175.328 -0.048 0.000 1.065 275 H CA -0.898 55.160 56.048 0.017 0.000 1.264 275 H CB 1.592 31.428 29.762 0.124 0.000 1.413 275 H HN 0.414 nan 8.280 nan 0.000 0.465 276 I N 4.129 124.683 120.570 -0.026 0.000 2.294 276 I HA -0.025 4.145 4.170 0.000 0.000 0.295 276 I C 1.478 177.571 176.117 -0.040 0.000 1.098 276 I CA -0.089 61.147 61.300 -0.106 0.000 1.277 276 I CB -0.144 37.659 38.000 -0.328 0.000 1.434 276 I HN 0.568 nan 8.210 nan 0.000 0.498 277 T N 1.640 116.128 114.554 -0.110 0.000 3.129 277 T HA 0.235 4.585 4.350 0.000 0.000 0.251 277 T C 0.577 175.039 174.700 -0.397 0.000 1.117 277 T CA 0.070 61.975 62.100 -0.324 0.000 1.034 277 T CB 0.317 68.911 68.868 -0.458 0.000 0.968 277 T HN 0.536 nan 8.240 nan 0.000 0.526 278 E N 0.289 120.243 120.200 -0.410 0.000 2.311 278 E HA 0.503 4.854 4.350 0.000 0.000 0.281 278 E C -1.817 174.538 176.600 -0.408 0.000 0.905 278 E CA -1.072 54.952 56.400 -0.628 0.000 0.778 278 E CB 2.085 30.932 29.700 -1.422 0.000 1.240 278 E HN 0.538 nan 8.360 nan 0.000 0.410 279 Y N 1.663 121.679 120.300 -0.473 0.000 2.655 279 Y HA 0.754 5.304 4.550 0.000 0.000 0.336 279 Y C -1.049 174.586 175.900 -0.442 0.000 1.154 279 Y CA -0.669 57.081 58.100 -0.583 0.000 1.055 279 Y CB 1.894 40.311 38.460 -0.073 0.000 1.295 279 Y HN 0.588 nan 8.280 nan 0.000 0.465 280 N N -1.488 117.013 118.700 -0.332 0.000 3.717 280 N HA 0.162 4.902 4.740 0.000 0.000 0.239 280 N C -0.050 175.622 175.510 0.270 0.000 1.388 280 N CA -0.018 53.003 53.050 -0.048 0.000 0.828 280 N CB 1.041 39.573 38.487 0.074 0.000 1.468 280 N HN 0.933 nan 8.380 nan 0.000 0.445 281 T N -1.363 113.284 114.554 0.156 0.000 2.564 281 T HA -0.039 4.311 4.350 0.000 0.000 0.259 281 T C 1.108 175.900 174.700 0.154 0.000 1.087 281 T CA 1.225 63.269 62.100 -0.093 0.000 1.184 281 T CB -0.565 68.063 68.868 -0.401 0.000 0.864 281 T HN 0.371 nan 8.240 nan 0.000 0.403 282 S N 1.008 116.800 115.700 0.153 0.000 2.554 282 S HA 0.365 4.835 4.470 0.000 0.000 0.278 282 S C 0.449 175.172 174.600 0.206 0.000 1.242 282 S CA -0.980 57.206 58.200 -0.023 0.000 1.051 282 S CB 0.682 63.657 63.200 -0.373 0.000 0.986 282 S HN 0.555 nan 8.310 nan 0.000 0.502 283 Y N 2.267 122.488 120.300 -0.132 0.000 2.461 283 Y HA 0.442 4.992 4.550 0.000 0.000 0.277 283 Y C 0.788 176.827 175.900 0.231 0.000 1.182 283 Y CA -0.647 57.171 58.100 -0.470 0.000 1.276 283 Y CB -0.739 37.188 38.460 -0.889 0.000 1.087 283 Y HN 0.471 nan 8.280 nan 0.000 0.519 284 S N 3.057 118.867 115.700 0.183 0.000 2.442 284 S HA 0.342 4.812 4.470 0.000 0.000 0.297 284 S C -1.789 172.468 174.600 -0.570 0.000 1.131 284 S CA -1.830 56.357 58.200 -0.022 0.000 1.092 284 S CB 1.239 64.368 63.200 -0.118 0.000 0.998 284 S HN 0.093 nan 8.310 nan 0.000 0.478 285 P HA 0.090 nan 4.420 nan 0.000 0.242 285 P C 0.499 177.395 177.300 -0.674 0.000 1.197 285 P CA 0.505 62.842 63.100 -1.271 0.000 0.765 285 P CB -0.495 30.823 31.700 -0.638 0.000 0.936 286 I N -4.643 115.652 120.570 -0.458 0.000 3.491 286 I HA 0.427 4.597 4.170 0.000 0.000 0.332 286 I C -0.195 175.770 176.117 -0.253 0.000 1.565 286 I CA -0.733 60.389 61.300 -0.297 0.000 1.050 286 I CB -0.261 37.625 38.000 -0.190 0.000 1.348 286 I HN -0.301 nan 8.210 nan 0.000 0.506 287 N N 2.948 121.436 118.700 -0.354 0.000 2.485 287 N HA 0.352 5.092 4.740 0.000 0.000 0.243 287 N C -1.806 173.409 175.510 -0.491 0.000 0.987 287 N CA -2.107 50.682 53.050 -0.436 0.000 0.940 287 N CB 1.751 39.958 38.487 -0.467 0.000 1.122 287 N HN -0.051 nan 8.380 nan 0.000 0.509 288 P HA -0.203 nan 4.420 nan 0.000 0.219 288 P C 1.501 178.511 177.300 -0.483 0.000 1.145 288 P CA 0.673 63.500 63.100 -0.455 0.000 0.813 288 P CB 0.452 31.912 31.700 -0.401 0.000 0.771 289 V N -0.414 119.226 119.914 -0.456 0.000 2.453 289 V HA -0.286 3.834 4.120 0.000 0.000 0.252 289 V C 2.065 177.926 176.094 -0.388 0.000 1.068 289 V CA 2.044 64.087 62.300 -0.429 0.000 1.070 289 V CB -1.062 30.528 31.823 -0.388 0.000 0.664 289 V HN 0.232 nan 8.190 nan 0.000 0.461 290 H N -0.138 118.771 119.070 -0.270 0.000 2.489 290 H HA -0.069 4.487 4.556 0.000 0.000 0.293 290 H C 1.912 177.129 175.328 -0.185 0.000 1.066 290 H CA 1.592 57.531 56.048 -0.182 0.000 1.305 290 H CB -0.223 29.404 29.762 -0.224 0.000 1.386 290 H HN 0.545 nan 8.280 nan 0.000 0.551 291 D N 0.308 120.572 120.400 -0.227 0.000 2.347 291 D HA -0.035 4.605 4.640 0.000 0.000 0.213 291 D C 1.264 177.303 176.300 -0.435 0.000 0.985 291 D CA 0.441 54.265 54.000 -0.293 0.000 0.879 291 D CB 0.186 40.695 40.800 -0.485 0.000 0.919 291 D HN 0.437 nan 8.370 nan 0.000 0.526 292 T N -2.809 111.452 114.554 -0.487 0.000 2.849 292 T HA 0.576 4.926 4.350 0.000 0.000 0.276 292 T C 1.389 176.009 174.700 -0.134 0.000 0.971 292 T CA -0.296 61.523 62.100 -0.469 0.000 0.949 292 T CB 1.812 70.321 68.868 -0.598 0.000 1.093 292 T HN -0.126 nan 8.240 nan 0.000 0.545 293 A N -0.050 122.745 122.820 -0.041 0.000 2.014 293 A HA 0.146 4.466 4.320 0.000 0.000 0.218 293 A C 2.169 179.790 177.584 0.061 0.000 1.163 293 A CA 0.994 53.060 52.037 0.048 0.000 0.652 293 A CB -1.033 18.018 19.000 0.084 0.000 0.808 293 A HN 0.886 nan 8.150 nan 0.000 0.449 294 L N 0.006 121.243 121.223 0.024 0.000 2.046 294 L HA -0.208 4.132 4.340 0.000 0.000 0.208 294 L C 2.207 179.147 176.870 0.117 0.000 1.077 294 L CA 2.036 56.920 54.840 0.073 0.000 0.747 294 L CB -0.448 41.633 42.059 0.036 0.000 0.896 294 L HN 0.492 nan 8.230 nan 0.000 0.432 295 N N -0.268 118.465 118.700 0.054 0.000 2.104 295 N HA -0.232 4.508 4.740 0.000 0.000 0.190 295 N C 1.797 177.407 175.510 0.167 0.000 1.024 295 N CA 1.446 54.557 53.050 0.102 0.000 0.853 295 N CB -0.029 38.511 38.487 0.088 0.000 1.008 295 N HN 0.554 nan 8.380 nan 0.000 0.424 296 A N 0.997 123.896 122.820 0.133 0.000 1.865 296 A HA -0.053 4.267 4.320 0.000 0.000 0.217 296 A C 2.338 179.999 177.584 0.127 0.000 1.191 296 A CA 2.055 54.169 52.037 0.128 0.000 0.623 296 A CB -0.943 18.137 19.000 0.133 0.000 0.826 296 A HN 0.421 nan 8.150 nan 0.000 0.444 297 A N -2.237 120.683 122.820 0.167 0.000 2.014 297 A HA -0.033 4.287 4.320 0.000 0.000 0.218 297 A C 2.097 179.763 177.584 0.137 0.000 1.163 297 A CA 1.399 53.553 52.037 0.195 0.000 0.652 297 A CB -0.702 18.442 19.000 0.240 0.000 0.808 297 A HN 0.705 nan 8.150 nan 0.000 0.449 298 Y N -0.508 119.821 120.300 0.047 0.000 2.163 298 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 298 Y C 1.960 177.838 175.900 -0.037 0.000 1.136 298 Y CA 1.721 59.842 58.100 0.034 0.000 1.147 298 Y CB -0.062 38.443 38.460 0.076 0.000 0.987 298 Y HN 0.253 nan 8.280 nan 0.000 0.509 299 I N 0.201 120.932 120.570 0.268 0.000 2.761 299 I HA -0.158 4.012 4.170 0.000 0.000 0.261 299 I C 2.465 178.450 176.117 -0.221 0.000 1.198 299 I CA 1.106 62.517 61.300 0.186 0.000 1.482 299 I CB -0.699 37.456 38.000 0.259 0.000 1.100 299 I HN 0.320 nan 8.210 nan 0.000 0.445 300 A N 0.465 123.024 122.820 -0.435 0.000 1.892 300 A HA -0.316 4.004 4.320 0.000 0.000 0.218 300 A C 2.420 179.219 177.584 -1.308 0.000 1.188 300 A CA 2.234 53.737 52.037 -0.889 0.000 0.631 300 A CB -0.647 17.833 19.000 -0.866 0.000 0.822 300 A HN 0.343 nan 8.150 nan 0.000 0.447 301 R N -0.105 119.668 120.500 -1.213 0.000 2.117 301 R HA -0.135 4.205 4.340 0.000 0.000 0.243 301 R C 1.746 177.849 176.300 -0.329 0.000 1.143 301 R CA 1.987 57.735 56.100 -0.586 0.000 0.968 301 R CB -0.476 29.722 30.300 -0.171 0.000 0.863 301 R HN 0.511 nan 8.270 nan 0.000 0.444 302 I N 0.418 120.822 120.570 -0.277 0.000 2.286 302 I HA -0.202 3.968 4.170 0.000 0.000 0.245 302 I C 2.172 178.271 176.117 -0.029 0.000 1.104 302 I CA 1.072 62.269 61.300 -0.171 0.000 1.397 302 I CB -1.115 36.877 38.000 -0.012 0.000 1.072 302 I HN 0.217 nan 8.210 nan 0.000 0.417 303 L N 0.213 121.332 121.223 -0.175 0.000 2.043 303 L HA -0.253 4.087 4.340 0.000 0.000 0.212 303 L C 2.784 179.619 176.870 -0.058 0.000 1.075 303 L CA 1.669 56.341 54.840 -0.280 0.000 0.752 303 L CB -0.806 40.320 42.059 -1.555 0.000 0.891 303 L HN 0.266 nan 8.230 nan 0.000 0.432 304 S N -0.383 115.227 115.700 -0.149 0.000 2.356 304 S HA -0.193 4.277 4.470 0.000 0.000 0.223 304 S C 1.679 176.464 174.600 0.309 0.000 1.032 304 S CA 1.773 60.128 58.200 0.258 0.000 1.005 304 S CB 0.041 63.412 63.200 0.285 0.000 0.867 304 S HN 0.531 nan 8.310 nan 0.000 0.449 305 E N -1.096 119.196 120.200 0.153 0.000 2.541 305 E HA 0.213 4.563 4.350 0.000 0.000 0.219 305 E C 1.947 178.550 176.600 0.006 0.000 0.922 305 E CA 0.317 56.777 56.400 0.099 0.000 1.095 305 E CB -0.085 29.676 29.700 0.102 0.000 1.112 305 E HN 0.522 nan 8.360 nan 0.000 0.516 306 G N 1.635 110.331 108.800 -0.174 0.000 2.556 306 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 306 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 306 G C 1.518 176.323 174.900 -0.159 0.000 1.156 306 G CA 1.134 45.913 45.100 -0.536 0.000 0.766 306 G HN 0.385 nan 8.290 nan 0.000 0.583 307 G N 0.487 109.353 108.800 0.110 0.000 2.470 307 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 307 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 307 G C 1.348 176.233 174.900 -0.024 0.000 1.121 307 G CA 1.190 46.399 45.100 0.180 0.000 0.766 307 G HN 0.386 nan 8.290 nan 0.000 0.553 308 D N -0.320 119.952 120.400 -0.213 0.000 2.218 308 D HA -0.063 4.577 4.640 0.000 0.000 0.204 308 D C 1.559 177.525 176.300 -0.556 0.000 0.976 308 D CA 0.930 54.629 54.000 -0.502 0.000 0.853 308 D CB -0.107 40.112 40.800 -0.968 0.000 0.939 308 D HN 0.599 nan 8.370 nan 0.000 0.481 309 Y N -0.370 119.964 120.300 0.058 0.000 2.581 309 Y HA 0.142 4.692 4.550 0.000 0.000 0.271 309 Y C 0.995 176.897 175.900 0.003 0.000 1.100 309 Y CA -0.416 57.716 58.100 0.053 0.000 1.281 309 Y CB 0.800 39.331 38.460 0.118 0.000 1.237 309 Y HN -0.219 nan 8.280 nan 0.000 0.514 310 V N -2.924 117.040 119.914 0.083 0.000 2.962 310 V HA 0.435 4.555 4.120 0.000 0.000 0.313 310 V C -0.640 175.477 176.094 0.037 0.000 1.099 310 V CA -0.920 61.370 62.300 -0.017 0.000 0.971 310 V CB 2.081 33.770 31.823 -0.223 0.000 1.028 310 V HN 0.020 nan 8.190 nan 0.000 0.430 311 D N 1.859 122.258 120.400 -0.001 0.000 2.183 311 D HA 0.114 4.754 4.640 0.000 0.000 0.203 311 D C 0.994 177.269 176.300 -0.043 0.000 0.969 311 D CA 1.867 55.848 54.000 -0.032 0.000 0.842 311 D CB 0.184 40.945 40.800 -0.065 0.000 0.957 311 D HN 0.985 nan 8.370 nan 0.000 0.484 312 S N -0.562 115.219 115.700 0.134 0.000 2.596 312 S HA 0.660 5.130 4.470 0.000 0.000 0.270 312 S C -1.764 173.070 174.600 0.390 0.000 1.155 312 S CA -1.155 57.167 58.200 0.204 0.000 0.827 312 S CB 1.124 64.391 63.200 0.112 0.000 1.130 312 S HN 0.099 nan 8.310 nan 0.000 0.467 313 F N -0.793 119.220 119.950 0.104 0.000 2.630 313 F HA 0.782 5.309 4.527 0.000 0.000 0.325 313 F C -0.558 175.471 175.800 0.382 0.000 1.184 313 F CA -1.031 57.016 58.000 0.079 0.000 1.011 313 F CB 1.347 40.259 39.000 -0.146 0.000 1.268 313 F HN 0.587 nan 8.300 nan 0.000 0.480 314 S N 3.451 119.410 115.700 0.432 0.000 2.498 314 S HA 0.374 4.844 4.470 0.000 0.000 0.324 314 S C -1.212 173.511 174.600 0.204 0.000 1.071 314 S CA -0.402 57.918 58.200 0.199 0.000 1.113 314 S CB 0.135 63.301 63.200 -0.056 0.000 0.976 314 S HN 0.671 nan 8.310 nan 0.000 0.462 315 Y N 5.966 126.241 120.300 -0.042 0.000 2.605 315 Y HA 0.190 4.740 4.550 0.000 0.000 0.336 315 Y C -0.089 175.609 175.900 -0.337 0.000 1.111 315 Y CA -0.119 57.711 58.100 -0.450 0.000 1.422 315 Y CB 0.343 38.653 38.460 -0.250 0.000 1.193 315 Y HN 0.740 nan 8.280 nan 0.000 0.526 316 W N 10.069 130.736 121.300 -1.055 0.000 2.367 316 W HA 0.292 4.952 4.660 0.000 0.000 0.329 316 W C -0.956 174.959 176.519 -1.007 0.000 1.066 316 W CA -0.171 56.654 57.345 -0.868 0.000 1.435 316 W CB 0.726 29.692 29.460 -0.824 0.000 1.296 316 W HN 0.767 nan 8.180 nan 0.000 0.401 317 T N 1.363 115.486 114.554 -0.719 0.000 2.693 317 T HA 0.362 4.712 4.350 0.000 0.000 0.278 317 T C 0.584 175.159 174.700 -0.208 0.000 0.994 317 T CA -0.637 61.110 62.100 -0.588 0.000 1.033 317 T CB 1.048 69.445 68.868 -0.786 0.000 1.342 317 T HN 0.316 nan 8.240 nan 0.000 0.538 318 F N -0.056 119.663 119.950 -0.385 0.000 2.661 318 F HA 0.511 5.038 4.527 0.000 0.000 0.298 318 F C 0.580 176.261 175.800 -0.198 0.000 1.137 318 F CA 0.122 57.935 58.000 -0.312 0.000 1.454 318 F CB -0.065 38.708 39.000 -0.377 0.000 1.103 318 F HN 0.656 nan 8.300 nan 0.000 0.577 319 S N -0.531 114.533 115.700 -1.061 0.000 2.537 319 S HA 0.247 4.717 4.470 0.000 0.000 0.271 319 S C -0.375 173.862 174.600 -0.605 0.000 1.148 319 S CA -0.736 56.868 58.200 -0.993 0.000 0.868 319 S CB 1.144 63.207 63.200 -1.896 0.000 1.115 319 S HN 0.110 nan 8.310 nan 0.000 0.461 320 D N 1.519 121.692 120.400 -0.379 0.000 2.349 320 D HA 0.097 4.737 4.640 0.000 0.000 0.224 320 D C 0.443 176.634 176.300 -0.182 0.000 1.029 320 D CA 0.498 54.380 54.000 -0.197 0.000 0.879 320 D CB 0.024 40.809 40.800 -0.024 0.000 0.906 320 D HN 0.364 nan 8.370 nan 0.000 0.528 321 V N 2.005 121.699 119.914 -0.367 0.000 2.416 321 V HA 0.059 4.179 4.120 0.000 0.000 0.267 321 V C -0.150 175.934 176.094 -0.017 0.000 1.007 321 V CA 0.528 62.677 62.300 -0.251 0.000 1.102 321 V CB -1.066 30.568 31.823 -0.315 0.000 1.035 321 V HN -0.013 nan 8.190 nan 0.000 0.473 322 F N 3.044 122.888 119.950 -0.178 0.000 2.746 322 F HA 0.365 4.892 4.527 0.000 0.000 0.311 322 F C 0.253 176.016 175.800 -0.062 0.000 1.135 322 F CA -0.497 57.435 58.000 -0.114 0.000 0.954 322 F CB 1.798 40.732 39.000 -0.109 0.000 1.276 322 F HN 0.387 nan 8.300 nan 0.000 0.440 323 E N 1.758 121.881 120.200 -0.129 0.000 2.744 323 E HA 0.044 4.394 4.350 0.000 0.000 0.210 323 E C 0.539 177.271 176.600 0.220 0.000 0.950 323 E CA 0.085 56.502 56.400 0.029 0.000 1.282 323 E CB 0.699 30.432 29.700 0.055 0.000 1.123 323 E HN 0.733 nan 8.360 nan 0.000 0.544 324 E N 0.614 120.871 120.200 0.095 0.000 2.085 324 E HA -0.059 4.291 4.350 0.000 0.000 0.194 324 E C 1.072 177.809 176.600 0.229 0.000 0.994 324 E CA 0.918 57.358 56.400 0.066 0.000 0.801 324 E CB 0.202 29.736 29.700 -0.276 0.000 0.743 324 E HN 0.135 nan 8.360 nan 0.000 0.453 325 M N 1.441 121.157 119.600 0.193 0.000 2.866 325 M HA 0.125 4.605 4.480 0.000 0.000 0.319 325 M C -0.610 175.662 176.300 -0.046 0.000 1.244 325 M CA 0.098 55.449 55.300 0.086 0.000 0.974 325 M CB -0.113 32.485 32.600 -0.004 0.000 1.291 325 M HN -0.007 nan 8.290 nan 0.000 0.513 326 D N -0.194 120.057 120.400 -0.249 0.000 10.605 326 D HA -0.144 4.496 4.640 0.000 0.000 0.353 326 D C -0.896 175.148 176.300 -0.427 0.000 3.115 326 D CA 0.213 53.738 54.000 -0.792 0.000 2.585 326 D CB 0.588 41.117 40.800 -0.452 0.000 1.232 326 D HN 0.058 nan 8.370 nan 0.000 0.955 327 V N 2.149 121.807 119.914 -0.427 0.000 2.673 327 V HA 0.190 4.310 4.120 0.000 0.000 0.303 327 V C -1.528 174.498 176.094 -0.113 0.000 1.046 327 V CA -0.487 61.695 62.300 -0.196 0.000 1.126 327 V CB 0.490 32.231 31.823 -0.136 0.000 0.934 327 V HN 0.386 nan 8.190 nan 0.000 0.487 328 P HA 0.046 nan 4.420 nan 0.000 0.260 328 P C 0.242 177.502 177.300 -0.067 0.000 1.185 328 P CA 0.318 63.297 63.100 -0.201 0.000 0.763 328 P CB 0.193 31.480 31.700 -0.687 0.000 0.776 329 K N 1.959 122.372 120.400 0.022 0.000 2.505 329 K HA 0.372 4.692 4.320 0.000 0.000 0.192 329 K C 0.431 177.069 176.600 0.063 0.000 1.025 329 K CA 0.064 56.421 56.287 0.116 0.000 1.086 329 K CB 0.291 32.841 32.500 0.083 0.000 0.840 329 K HN 0.511 nan 8.250 nan 0.000 0.514 330 A N -0.019 122.801 122.820 -0.001 0.000 2.590 330 A HA 0.148 4.468 4.320 0.000 0.000 0.294 330 A C 0.001 177.516 177.584 -0.116 0.000 1.046 330 A CA -0.786 51.223 52.037 -0.046 0.000 0.684 330 A CB 0.281 19.386 19.000 0.175 0.000 1.279 330 A HN 0.035 nan 8.150 nan 0.000 0.415 331 L N 0.955 122.089 121.223 -0.149 0.000 1.997 331 L HA 0.020 4.360 4.340 0.000 0.000 0.216 331 L C 0.422 176.894 176.870 -0.663 0.000 1.074 331 L CA 2.359 56.961 54.840 -0.397 0.000 0.763 331 L CB -0.578 41.236 42.059 -0.408 0.000 0.890 331 L HN 0.591 nan 8.230 nan 0.000 0.434 332 F N 0.586 120.085 119.950 -0.753 0.000 2.308 332 F HA 0.289 4.816 4.527 0.000 0.000 0.370 332 F C 0.754 176.424 175.800 -0.217 0.000 1.100 332 F CA -0.392 57.270 58.000 -0.564 0.000 1.108 332 F CB 0.657 39.104 39.000 -0.922 0.000 1.293 332 F HN 0.266 nan 8.300 nan 0.000 0.478 333 H N 1.168 120.212 119.070 -0.044 0.000 3.230 333 H HA 0.330 4.886 4.556 0.000 0.000 0.259 333 H C 1.077 176.425 175.328 0.034 0.000 1.195 333 H CA -0.287 55.812 56.048 0.084 0.000 1.112 333 H CB 0.424 30.175 29.762 -0.019 0.000 1.638 333 H HN 0.708 nan 8.280 nan 0.000 0.624 334 G N 0.771 109.297 108.800 -0.456 0.000 2.149 334 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 334 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 334 G C 0.620 175.170 174.900 -0.584 0.000 1.018 334 G CA 0.136 44.972 45.100 -0.441 0.000 0.728 334 G HN 0.866 nan 8.290 nan 0.000 0.508 335 G N -1.223 106.992 108.800 -0.975 0.000 2.572 335 G HA2 0.515 4.475 3.960 0.000 0.000 0.261 335 G HA3 0.515 4.475 3.960 0.000 0.000 0.261 335 G C 0.771 175.258 174.900 -0.688 0.000 1.197 335 G CA -0.413 44.148 45.100 -0.898 0.000 0.870 335 G HN 0.218 nan 8.290 nan 0.000 0.548 336 F N 0.937 120.407 119.950 -0.800 0.000 2.502 336 F HA 0.098 4.625 4.527 0.000 0.000 0.298 336 F C 2.390 177.873 175.800 -0.529 0.000 1.111 336 F CA 0.194 57.627 58.000 -0.944 0.000 1.445 336 F CB -0.161 38.239 39.000 -1.001 0.000 1.081 336 F HN 0.485 nan 8.300 nan 0.000 0.558 337 G N 1.020 109.651 108.800 -0.281 0.000 2.178 337 G HA2 -0.010 3.950 3.960 0.000 0.000 0.244 337 G HA3 -0.010 3.950 3.960 0.000 0.000 0.244 337 G C 1.002 175.878 174.900 -0.039 0.000 1.213 337 G CA -0.323 44.651 45.100 -0.210 0.000 0.912 337 G HN 0.298 nan 8.290 nan 0.000 0.474 338 L N 2.130 123.344 121.223 -0.014 0.000 2.012 338 L HA -0.092 4.248 4.340 0.000 0.000 0.210 338 L C 1.114 178.027 176.870 0.071 0.000 1.073 338 L CA 0.895 55.744 54.840 0.014 0.000 0.748 338 L CB -0.396 41.644 42.059 -0.033 0.000 0.891 338 L HN 0.285 nan 8.230 nan 0.000 0.431 339 V N 0.167 120.082 119.914 0.002 0.000 2.370 339 V HA 0.494 4.614 4.120 0.000 0.000 0.283 339 V C 0.451 176.545 176.094 -0.000 0.000 1.023 339 V CA -0.808 61.469 62.300 -0.037 0.000 0.857 339 V CB 1.091 32.900 31.823 -0.022 0.000 0.985 339 V HN 0.201 nan 8.190 nan 0.000 0.443 340 A N 5.251 128.054 122.820 -0.029 0.000 2.296 340 A HA 0.678 4.998 4.320 0.000 0.000 0.264 340 A C 0.148 177.746 177.584 0.024 0.000 1.097 340 A CA -0.523 51.456 52.037 -0.097 0.000 0.811 340 A CB 0.205 18.999 19.000 -0.344 0.000 1.072 340 A HN 0.822 nan 8.150 nan 0.000 0.495 341 L N 1.154 122.318 121.223 -0.099 0.000 2.516 341 L HA 0.012 4.352 4.340 0.000 0.000 0.288 341 L C 0.754 177.651 176.870 0.045 0.000 1.246 341 L CA 0.498 55.290 54.840 -0.080 0.000 0.844 341 L CB -0.129 41.782 42.059 -0.248 0.000 1.106 341 L HN 0.942 nan 8.230 nan 0.000 0.509 342 H N 0.726 119.819 119.070 0.038 0.000 2.899 342 H HA -0.174 4.382 4.556 0.000 0.000 0.282 342 H C 0.887 176.149 175.328 -0.110 0.000 1.198 342 H CA 0.496 56.537 56.048 -0.012 0.000 1.140 342 H CB -1.611 28.128 29.762 -0.040 0.000 1.317 342 H HN 0.789 nan 8.280 nan 0.000 0.375 343 S N -1.046 114.526 115.700 -0.212 0.000 3.581 343 S HA -0.211 4.259 4.470 0.000 0.000 0.354 343 S C 0.679 175.088 174.600 -0.319 0.000 1.059 343 S CA 0.843 58.696 58.200 -0.578 0.000 1.060 343 S CB -1.131 61.811 63.200 -0.430 0.000 0.908 343 S HN 0.469 nan 8.310 nan 0.000 0.475 344 I N 2.873 123.334 120.570 -0.181 0.000 2.337 344 I HA 0.215 4.385 4.170 0.000 0.000 0.291 344 I C -1.791 174.238 176.117 -0.147 0.000 1.046 344 I CA -2.167 59.075 61.300 -0.096 0.000 1.324 344 I CB 0.805 38.816 38.000 0.019 0.000 1.409 344 I HN -0.037 nan 8.210 nan 0.000 0.494 345 P HA 0.141 nan 4.420 nan 0.000 0.276 345 P C -0.836 176.479 177.300 0.025 0.000 1.230 345 P CA -0.257 62.571 63.100 -0.453 0.000 0.776 345 P CB 0.763 31.869 31.700 -0.990 0.000 0.888 346 K N 4.212 124.684 120.400 0.120 0.000 2.090 346 K HA 0.230 4.550 4.320 0.000 0.000 0.250 346 K C -1.630 175.191 176.600 0.369 0.000 1.004 346 K CA -1.790 54.650 56.287 0.255 0.000 0.919 346 K CB -0.137 32.487 32.500 0.207 0.000 1.045 346 K HN 0.167 nan 8.250 nan 0.000 0.471 347 P HA -0.190 nan 4.420 nan 0.000 0.216 347 P C 0.870 178.338 177.300 0.281 0.000 1.154 347 P CA 1.572 64.855 63.100 0.305 0.000 0.865 347 P CB 0.108 31.893 31.700 0.141 0.000 0.789 348 T N -1.281 113.391 114.554 0.198 0.000 2.833 348 T HA -0.172 4.178 4.350 0.000 0.000 0.269 348 T C 1.396 176.209 174.700 0.188 0.000 1.054 348 T CA 0.879 63.067 62.100 0.146 0.000 1.135 348 T CB -1.033 67.870 68.868 0.059 0.000 0.869 348 T HN 0.043 nan 8.240 nan 0.000 0.466 349 F N 2.177 122.125 119.950 -0.003 0.000 2.063 349 F HA -0.275 4.252 4.527 0.000 0.000 0.298 349 F C 2.481 178.221 175.800 -0.100 0.000 1.109 349 F CA 1.725 59.662 58.000 -0.104 0.000 1.212 349 F CB -0.366 38.478 39.000 -0.261 0.000 0.973 349 F HN 0.346 nan 8.300 nan 0.000 0.480 350 H N -0.487 118.609 119.070 0.043 0.000 2.457 350 H HA 0.002 4.558 4.556 0.000 0.000 0.294 350 H C 2.345 177.204 175.328 -0.782 0.000 1.064 350 H CA 0.828 56.627 56.048 -0.415 0.000 1.330 350 H CB -0.642 28.846 29.762 -0.456 0.000 1.395 350 H HN 0.436 nan 8.280 nan 0.000 0.541 351 A N 1.388 124.096 122.820 -0.187 0.000 1.865 351 A HA -0.186 4.134 4.320 0.000 0.000 0.217 351 A C 2.091 179.657 177.584 -0.030 0.000 1.191 351 A CA 1.484 53.481 52.037 -0.067 0.000 0.623 351 A CB -1.013 17.961 19.000 -0.043 0.000 0.826 351 A HN 0.194 nan 8.150 nan 0.000 0.444 352 F N -0.025 119.855 119.950 -0.117 0.000 2.186 352 F HA -0.097 4.430 4.527 0.000 0.000 0.299 352 F C 2.803 178.632 175.800 0.049 0.000 1.090 352 F CA 1.720 59.742 58.000 0.036 0.000 1.307 352 F CB -0.954 38.025 39.000 -0.034 0.000 1.019 352 F HN 0.127 nan 8.300 nan 0.000 0.489 353 T N -0.256 114.295 114.554 -0.006 0.000 2.833 353 T HA -0.144 4.207 4.350 0.000 0.000 0.269 353 T C 1.930 176.783 174.700 0.255 0.000 1.054 353 T CA 1.250 63.348 62.100 -0.003 0.000 1.135 353 T CB -0.431 68.326 68.868 -0.184 0.000 0.869 353 T HN 0.203 nan 8.240 nan 0.000 0.466 354 F N -0.644 119.369 119.950 0.106 0.000 2.234 354 F HA 0.073 4.601 4.527 0.000 0.000 0.296 354 F C 1.878 177.629 175.800 -0.083 0.000 1.089 354 F CA 0.225 58.246 58.000 0.036 0.000 1.343 354 F CB -0.201 38.833 39.000 0.055 0.000 1.040 354 F HN 0.126 nan 8.300 nan 0.000 0.498 355 F N 0.596 120.475 119.950 -0.119 0.000 2.293 355 F HA -0.152 4.375 4.527 0.000 0.000 0.300 355 F C 2.153 177.767 175.800 -0.309 0.000 1.086 355 F CA 1.061 58.758 58.000 -0.504 0.000 1.375 355 F CB -0.850 37.414 39.000 -1.226 0.000 1.045 355 F HN -0.001 nan 8.300 nan 0.000 0.516 356 N N 0.219 119.053 118.700 0.223 0.000 2.453 356 N HA -0.112 4.628 4.740 0.000 0.000 0.183 356 N C 1.726 177.378 175.510 0.237 0.000 1.041 356 N CA 0.682 53.989 53.050 0.429 0.000 0.900 356 N CB 0.047 38.754 38.487 0.367 0.000 0.961 356 N HN 0.252 nan 8.380 nan 0.000 0.443 357 A N 0.557 123.463 122.820 0.143 0.000 2.178 357 A HA 0.189 4.509 4.320 0.000 0.000 0.211 357 A C 0.916 178.523 177.584 0.038 0.000 1.157 357 A CA -0.182 51.904 52.037 0.082 0.000 0.780 357 A CB 0.018 19.048 19.000 0.050 0.000 0.828 357 A HN 0.182 nan 8.150 nan 0.000 0.476 358 L N 0.102 121.336 121.223 0.018 0.000 2.461 358 L HA 0.358 4.698 4.340 0.000 0.000 0.272 358 L C 1.267 178.196 176.870 0.098 0.000 1.197 358 L CA -0.321 54.506 54.840 -0.022 0.000 0.836 358 L CB 0.444 42.411 42.059 -0.153 0.000 1.105 358 L HN 0.312 nan 8.230 nan 0.000 0.477 359 G N 0.406 109.249 108.800 0.071 0.000 2.580 359 G HA2 0.112 4.072 3.960 0.000 0.000 0.278 359 G HA3 0.112 4.072 3.960 0.000 0.000 0.278 359 G C 0.230 175.241 174.900 0.186 0.000 1.212 359 G CA -0.402 44.766 45.100 0.113 0.000 0.939 359 G HN 0.709 nan 8.290 nan 0.000 0.513 360 D N -0.639 119.856 120.400 0.159 0.000 2.097 360 D HA -0.066 4.574 4.640 0.000 0.000 0.197 360 D C 1.064 177.461 176.300 0.161 0.000 0.984 360 D CA 0.853 54.955 54.000 0.169 0.000 0.826 360 D CB -0.030 40.837 40.800 0.112 0.000 0.973 360 D HN 0.554 nan 8.370 nan 0.000 0.460 361 E N 0.637 120.903 120.200 0.110 0.000 2.265 361 E HA 0.095 4.445 4.350 0.000 0.000 0.272 361 E C -0.698 175.955 176.600 0.088 0.000 1.067 361 E CA -0.385 56.068 56.400 0.089 0.000 0.900 361 E CB 0.414 30.151 29.700 0.060 0.000 1.017 361 E HN -0.095 nan 8.360 nan 0.000 0.431 362 L N 6.696 127.977 121.223 0.097 0.000 2.268 362 L HA 0.166 4.506 4.340 0.000 0.000 0.289 362 L C 0.108 177.010 176.870 0.053 0.000 1.064 362 L CA 0.321 55.206 54.840 0.076 0.000 0.824 362 L CB 0.559 42.683 42.059 0.109 0.000 1.202 362 L HN 0.774 nan 8.230 nan 0.000 0.433 363 L N 5.006 126.257 121.223 0.047 0.000 2.102 363 L HA 0.136 4.476 4.340 0.000 0.000 0.202 363 L C -0.275 176.675 176.870 0.133 0.000 1.076 363 L CA 0.461 55.343 54.840 0.069 0.000 0.761 363 L CB -0.107 41.984 42.059 0.053 0.000 0.921 363 L HN 0.606 nan 8.230 nan 0.000 0.444 364 Y N -0.412 119.864 120.300 -0.041 0.000 2.552 364 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 364 Y C -1.000 174.865 175.900 -0.058 0.000 1.094 364 Y CA -1.244 56.829 58.100 -0.045 0.000 1.028 364 Y CB 1.342 39.767 38.460 -0.058 0.000 1.321 364 Y HN -0.141 nan 8.280 nan 0.000 0.456 365 R N 3.909 123.831 120.500 -0.963 0.000 2.566 365 R HA 0.439 4.779 4.340 0.000 0.000 0.271 365 R C -1.991 173.850 176.300 -0.766 0.000 1.071 365 R CA -0.414 55.293 56.100 -0.657 0.000 0.915 365 R CB 1.595 31.743 30.300 -0.253 0.000 1.228 365 R HN 0.930 nan 8.270 nan 0.000 0.449 366 D N 1.348 121.489 120.400 -0.432 0.000 2.958 366 D HA 0.242 4.882 4.640 0.000 0.000 0.306 366 D C 0.726 176.987 176.300 -0.066 0.000 1.226 366 D CA -0.433 53.439 54.000 -0.214 0.000 1.032 366 D CB 0.091 40.817 40.800 -0.123 0.000 1.400 366 D HN 0.438 nan 8.370 nan 0.000 0.587 367 G N -1.409 107.377 108.800 -0.024 0.000 2.848 367 G HA2 0.017 3.977 3.960 0.000 0.000 0.208 367 G HA3 0.017 3.977 3.960 0.000 0.000 0.208 367 G C 0.515 175.440 174.900 0.041 0.000 1.152 367 G CA 0.207 45.360 45.100 0.088 0.000 0.789 367 G HN 0.484 nan 8.290 nan 0.000 0.531 368 E N -1.012 118.948 120.200 -0.400 0.000 2.676 368 E HA 0.284 4.634 4.350 0.000 0.000 0.225 368 E C 0.399 175.972 176.600 -1.712 0.000 0.944 368 E CA -0.175 55.544 56.400 -1.135 0.000 1.156 368 E CB 0.620 29.972 29.700 -0.580 0.000 1.117 368 E HN 0.529 nan 8.360 nan 0.000 0.523 369 M N -0.581 118.310 119.600 -1.181 0.000 2.643 369 M HA 0.494 4.974 4.480 0.000 0.000 0.276 369 M C -2.188 173.951 176.300 -0.269 0.000 1.200 369 M CA -0.852 53.960 55.300 -0.814 0.000 0.863 369 M CB 2.261 34.627 32.600 -0.389 0.000 1.711 369 M HN -0.023 nan 8.290 nan 0.000 0.492 370 I N 2.438 122.929 120.570 -0.132 0.000 2.582 370 I HA 0.770 4.940 4.170 0.000 0.000 0.292 370 I C -1.840 174.177 176.117 -0.167 0.000 1.066 370 I CA -0.898 60.321 61.300 -0.134 0.000 1.053 370 I CB 2.234 40.101 38.000 -0.221 0.000 1.241 370 I HN 0.678 nan 8.210 nan 0.000 0.421 371 V N 5.204 125.062 119.914 -0.094 0.000 2.656 371 V HA 0.655 4.775 4.120 0.000 0.000 0.307 371 V C -0.225 175.828 176.094 -0.069 0.000 1.051 371 V CA -0.401 61.855 62.300 -0.072 0.000 0.893 371 V CB 2.036 33.868 31.823 0.015 0.000 0.999 371 V HN 0.838 nan 8.190 nan 0.000 0.426 372 T N 1.598 116.104 114.554 -0.080 0.000 2.903 372 T HA 0.708 5.058 4.350 0.000 0.000 0.299 372 T C -0.751 173.940 174.700 -0.015 0.000 1.093 372 T CA -0.913 61.164 62.100 -0.038 0.000 1.002 372 T CB 2.297 71.137 68.868 -0.047 0.000 1.127 372 T HN 0.602 nan 8.240 nan 0.000 0.488 373 R N 0.732 121.241 120.500 0.014 0.000 2.460 373 R HA 0.633 4.973 4.340 0.000 0.000 0.303 373 R C -0.247 176.072 176.300 0.031 0.000 0.968 373 R CA -0.805 55.305 56.100 0.017 0.000 0.889 373 R CB 1.041 31.354 30.300 0.021 0.000 1.123 373 R HN 0.612 nan 8.270 nan 0.000 0.455 374 R N 1.664 122.180 120.500 0.027 0.000 2.546 374 R HA 0.187 4.527 4.340 0.000 0.000 0.266 374 R C 0.960 177.282 176.300 0.036 0.000 1.086 374 R CA -0.283 55.840 56.100 0.038 0.000 1.160 374 R CB 0.666 30.987 30.300 0.034 0.000 1.138 374 R HN 0.527 nan 8.270 nan 0.000 0.567 375 K N 0.659 121.082 120.400 0.039 0.000 2.148 375 K HA -0.131 4.189 4.320 0.000 0.000 0.204 375 K C 0.915 177.532 176.600 0.028 0.000 1.050 375 K CA 1.623 57.931 56.287 0.034 0.000 0.942 375 K CB 0.022 32.544 32.500 0.035 0.000 0.724 375 K HN 0.640 nan 8.250 nan 0.000 0.446 376 D N -0.294 120.122 120.400 0.028 0.000 2.390 376 D HA -0.045 4.595 4.640 0.000 0.000 0.235 376 D C 1.059 177.372 176.300 0.022 0.000 1.040 376 D CA 0.949 54.964 54.000 0.024 0.000 0.923 376 D CB -0.181 40.634 40.800 0.026 0.000 0.886 376 D HN 0.313 nan 8.370 nan 0.000 0.532 377 G N 0.085 108.897 108.800 0.021 0.000 2.179 377 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 377 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 377 G C 0.421 175.329 174.900 0.014 0.000 0.977 377 G CA 0.610 45.720 45.100 0.017 0.000 0.641 377 G HN 0.860 nan 8.290 nan 0.000 0.533 378 S N 0.200 115.910 115.700 0.016 0.000 2.614 378 S HA 0.765 5.235 4.470 0.000 0.000 0.265 378 S C 0.401 175.000 174.600 -0.001 0.000 1.303 378 S CA -0.669 57.538 58.200 0.011 0.000 1.000 378 S CB 1.632 64.844 63.200 0.020 0.000 0.935 378 S HN 0.517 nan 8.310 nan 0.000 0.551 379 I N 0.794 121.353 120.570 -0.018 0.000 2.607 379 I HA 0.686 4.856 4.170 0.000 0.000 0.305 379 I C 0.052 176.134 176.117 -0.058 0.000 0.995 379 I CA -0.904 60.374 61.300 -0.037 0.000 1.148 379 I CB 1.225 39.196 38.000 -0.049 0.000 1.323 379 I HN 0.941 nan 8.210 nan 0.000 0.461 380 A N 3.813 126.586 122.820 -0.077 0.000 2.442 380 A HA 0.809 5.129 4.320 0.000 0.000 0.284 380 A C -0.847 176.643 177.584 -0.156 0.000 1.058 380 A CA -0.471 51.498 52.037 -0.112 0.000 0.738 380 A CB 1.384 20.329 19.000 -0.091 0.000 1.242 380 A HN 0.855 nan 8.150 nan 0.000 0.421 381 A N 1.735 124.447 122.820 -0.180 0.000 2.350 381 A HA 0.811 5.131 4.320 0.000 0.000 0.324 381 A C -0.804 176.633 177.584 -0.244 0.000 1.118 381 A CA -0.541 51.375 52.037 -0.202 0.000 0.783 381 A CB 1.395 20.297 19.000 -0.164 0.000 1.236 381 A HN 1.272 nan 8.150 nan 0.000 0.457 382 V N 2.599 122.345 119.914 -0.280 0.000 2.495 382 V HA 0.561 4.681 4.120 0.000 0.000 0.298 382 V C -0.903 175.173 176.094 -0.030 0.000 1.031 382 V CA -0.360 61.822 62.300 -0.197 0.000 0.871 382 V CB 1.349 32.908 31.823 -0.440 0.000 0.988 382 V HN 0.758 nan 8.190 nan 0.000 0.432 383 L N 4.472 125.716 121.223 0.035 0.000 2.370 383 L HA 0.758 5.098 4.340 0.000 0.000 0.266 383 L C -0.877 176.115 176.870 0.203 0.000 1.002 383 L CA -0.155 54.620 54.840 -0.108 0.000 0.818 383 L CB 1.934 43.891 42.059 -0.171 0.000 1.325 383 L HN 0.832 nan 8.230 nan 0.000 0.418 384 W N 0.702 122.025 121.300 0.039 0.000 2.936 384 W HA 0.602 5.262 4.660 0.000 0.000 0.338 384 W C -0.710 175.834 176.519 0.043 0.000 1.121 384 W CA -0.797 56.590 57.345 0.069 0.000 1.209 384 W CB 1.183 30.706 29.460 0.105 0.000 1.420 384 W HN 0.526 nan 8.180 nan 0.000 0.516 385 N N 3.366 122.190 118.700 0.206 0.000 2.851 385 N HA 0.217 4.957 4.740 0.000 0.000 0.248 385 N C -1.449 174.162 175.510 0.168 0.000 1.221 385 N CA -0.595 52.521 53.050 0.110 0.000 0.847 385 N CB 0.565 39.084 38.487 0.054 0.000 1.150 385 N HN 0.597 nan 8.380 nan 0.000 0.507 386 L N 3.791 125.147 121.223 0.222 0.000 2.462 386 L HA 0.258 4.598 4.340 0.000 0.000 0.272 386 L C -1.005 175.929 176.870 0.108 0.000 1.166 386 L CA 0.330 55.277 54.840 0.179 0.000 0.880 386 L CB 0.977 43.138 42.059 0.169 0.000 1.142 386 L HN 0.169 nan 8.230 nan 0.000 0.473 387 V N 7.376 127.349 119.914 0.098 0.000 2.445 387 V HA 0.226 4.346 4.120 0.000 0.000 0.283 387 V C 0.727 176.864 176.094 0.071 0.000 1.014 387 V CA -0.294 62.047 62.300 0.069 0.000 0.852 387 V CB 1.223 33.081 31.823 0.057 0.000 1.021 387 V HN 0.894 nan 8.190 nan 0.000 0.435 388 M N 1.394 121.033 119.600 0.065 0.000 2.514 388 M HA 0.147 4.627 4.480 0.000 0.000 0.258 388 M C 0.934 177.260 176.300 0.043 0.000 1.119 388 M CA 0.518 55.859 55.300 0.068 0.000 1.111 388 M CB 0.184 32.830 32.600 0.076 0.000 1.390 388 M HN 0.718 nan 8.290 nan 0.000 0.475 389 E N 1.883 122.103 120.200 0.034 0.000 2.345 389 E HA 0.292 4.642 4.350 0.000 0.000 0.259 389 E C -0.616 175.998 176.600 0.023 0.000 1.117 389 E CA -0.229 56.184 56.400 0.023 0.000 0.913 389 E CB 1.075 30.785 29.700 0.017 0.000 1.057 389 E HN 0.171 nan 8.360 nan 0.000 0.432 390 K N -0.247 120.162 120.400 0.016 0.000 2.127 390 K HA 0.544 4.864 4.320 0.000 0.000 0.240 390 K C 0.286 176.896 176.600 0.016 0.000 1.024 390 K CA 0.013 56.310 56.287 0.017 0.000 0.918 390 K CB 0.576 33.082 32.500 0.011 0.000 1.108 390 K HN 0.823 nan 8.250 nan 0.000 0.485 391 G N 0.833 109.643 108.800 0.016 0.000 2.663 391 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 391 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 391 G C -0.940 173.968 174.900 0.014 0.000 1.246 391 G CA -0.779 44.328 45.100 0.012 0.000 0.795 391 G HN 0.540 nan 8.290 nan 0.000 0.627 392 E N -0.365 119.839 120.200 0.008 0.000 2.446 392 E HA 0.683 5.033 4.350 0.000 0.000 0.251 392 E C 1.262 177.865 176.600 0.004 0.000 1.087 392 E CA 0.217 56.620 56.400 0.006 0.000 0.937 392 E CB 1.417 31.117 29.700 -0.000 0.000 1.254 392 E HN 2.063 nan 8.360 nan 0.000 0.479 393 G N 0.308 109.108 108.800 0.000 0.000 2.559 393 G HA2 -0.354 3.606 3.960 0.000 0.000 0.282 393 G HA3 -0.354 3.606 3.960 0.000 0.000 0.282 393 G C 0.254 175.157 174.900 0.004 0.000 1.177 393 G CA -0.015 45.085 45.100 -0.001 0.000 0.960 393 G HN 0.683 nan 8.290 nan 0.000 0.540 394 L N 0.109 121.335 121.223 0.005 0.000 3.678 394 L HA -0.164 4.176 4.340 0.000 0.000 0.425 394 L C 1.246 178.121 176.870 0.010 0.000 1.240 394 L CA 0.972 55.818 54.840 0.009 0.000 0.876 394 L CB -2.051 40.018 42.059 0.016 0.000 1.766 394 L HN 1.452 nan 8.230 nan 0.000 0.917 395 T N -2.706 111.850 114.554 0.003 0.000 2.934 395 T HA 0.588 4.938 4.350 0.000 0.000 0.283 395 T C -0.207 174.489 174.700 -0.007 0.000 1.005 395 T CA -0.785 61.316 62.100 0.001 0.000 1.041 395 T CB 2.631 71.497 68.868 -0.003 0.000 1.042 395 T HN 0.252 nan 8.240 nan 0.000 0.505 396 K N 1.189 121.581 120.400 -0.014 0.000 2.463 396 K HA 0.388 4.708 4.320 0.000 0.000 0.255 396 K C -0.855 175.722 176.600 -0.038 0.000 0.942 396 K CA -0.570 55.700 56.287 -0.027 0.000 0.814 396 K CB 1.614 34.092 32.500 -0.036 0.000 1.122 396 K HN 0.751 nan 8.250 nan 0.000 0.425 397 E N 2.909 123.086 120.200 -0.038 0.000 2.259 397 E HA 0.216 4.566 4.350 0.000 0.000 0.281 397 E C -1.416 175.147 176.600 -0.063 0.000 1.037 397 E CA -0.472 55.900 56.400 -0.046 0.000 0.854 397 E CB 1.093 30.774 29.700 -0.032 0.000 1.051 397 E HN 0.279 nan 8.360 nan 0.000 0.409 398 V N 6.134 125.998 119.914 -0.084 0.000 2.407 398 V HA 0.222 4.342 4.120 0.000 0.000 0.291 398 V C -0.535 175.484 176.094 -0.124 0.000 1.018 398 V CA -0.887 61.349 62.300 -0.107 0.000 0.842 398 V CB 1.457 33.199 31.823 -0.135 0.000 0.996 398 V HN 0.688 nan 8.190 nan 0.000 0.426 399 Q N 4.244 123.986 119.800 -0.097 0.000 2.274 399 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 399 Q C -1.087 174.835 176.000 -0.130 0.000 0.927 399 Q CA -0.595 55.153 55.803 -0.093 0.000 0.939 399 Q CB 2.629 31.420 28.738 0.088 0.000 1.201 399 Q HN 0.518 nan 8.270 nan 0.000 0.426 400 L N 3.444 124.534 121.223 -0.221 0.000 2.457 400 L HA 0.320 4.660 4.340 0.000 0.000 0.266 400 L C -1.254 175.528 176.870 -0.147 0.000 0.979 400 L CA -0.547 54.174 54.840 -0.197 0.000 0.857 400 L CB 1.870 43.801 42.059 -0.214 0.000 1.213 400 L HN 0.311 nan 8.230 nan 0.000 0.418 401 V N 6.090 125.965 119.914 -0.066 0.000 2.407 401 V HA 0.523 4.643 4.120 0.000 0.000 0.278 401 V C 0.110 176.167 176.094 -0.061 0.000 1.037 401 V CA -0.311 61.987 62.300 -0.003 0.000 0.900 401 V CB 1.476 33.324 31.823 0.041 0.000 0.983 401 V HN 0.538 nan 8.190 nan 0.000 0.459 402 I N 7.071 127.613 120.570 -0.047 0.000 2.512 402 I HA 0.406 4.576 4.170 0.000 0.000 0.287 402 I C -2.580 173.518 176.117 -0.033 0.000 1.069 402 I CA -1.913 59.354 61.300 -0.055 0.000 1.056 402 I CB 3.148 41.106 38.000 -0.069 0.000 1.229 402 I HN 0.448 nan 8.210 nan 0.000 0.429 403 P HA 0.310 nan 4.420 nan 0.000 0.284 403 P C -1.111 176.182 177.300 -0.013 0.000 1.253 403 P CA -0.346 62.745 63.100 -0.016 0.000 0.800 403 P CB 1.611 33.303 31.700 -0.013 0.000 0.961 404 V N -0.502 119.408 119.914 -0.008 0.000 2.711 404 V HA 0.473 4.593 4.120 0.000 0.000 0.304 404 V C 0.131 176.226 176.094 0.000 0.000 1.097 404 V CA -0.906 61.392 62.300 -0.004 0.000 0.906 404 V CB 1.413 33.234 31.823 -0.005 0.000 1.015 404 V HN 0.542 nan 8.190 nan 0.000 0.427 405 S N 2.077 117.778 115.700 0.003 0.000 3.940 405 S HA 0.628 5.099 4.470 0.000 0.000 0.210 405 S C -0.267 174.337 174.600 0.007 0.000 1.419 405 S CA -0.376 57.826 58.200 0.004 0.000 0.912 405 S CB -0.846 62.357 63.200 0.005 0.000 1.489 405 S HN 0.953 nan 8.310 nan 0.000 0.469 406 E N 0.385 120.589 120.200 0.007 0.000 2.506 406 E HA 0.149 4.499 4.350 0.000 0.000 0.308 406 E C 0.121 176.727 176.600 0.011 0.000 0.931 406 E CA -0.481 55.925 56.400 0.010 0.000 0.800 406 E CB 1.181 30.889 29.700 0.014 0.000 1.292 406 E HN 0.258 nan 8.360 nan 0.000 0.401 407 S N 2.262 117.969 115.700 0.011 0.000 2.374 407 S HA -0.129 4.341 4.470 0.000 0.000 0.227 407 S C 0.652 175.261 174.600 0.015 0.000 1.037 407 S CA 1.686 59.893 58.200 0.011 0.000 1.024 407 S CB 0.084 63.291 63.200 0.012 0.000 0.861 407 S HN 0.610 nan 8.310 nan 0.000 0.456 408 A N -0.563 122.269 122.820 0.020 0.000 2.594 408 A HA 0.730 5.050 4.320 0.000 0.000 0.295 408 A C -1.374 176.234 177.584 0.041 0.000 1.071 408 A CA -0.501 51.553 52.037 0.028 0.000 0.685 408 A CB 1.970 20.987 19.000 0.029 0.000 1.285 408 A HN 0.403 nan 8.150 nan 0.000 0.405 409 V N 1.507 121.452 119.914 0.053 0.000 2.841 409 V HA 0.630 4.750 4.120 0.000 0.000 0.310 409 V C -1.559 174.611 176.094 0.127 0.000 1.090 409 V CA -0.481 61.860 62.300 0.068 0.000 0.930 409 V CB 1.968 33.804 31.823 0.022 0.000 1.014 409 V HN 0.954 nan 8.190 nan 0.000 0.425 410 F N 6.426 126.362 119.950 -0.022 0.000 2.420 410 F HA 0.708 5.235 4.527 0.000 0.000 0.342 410 F C -0.384 175.396 175.800 -0.033 0.000 1.113 410 F CA -0.815 57.170 58.000 -0.026 0.000 1.059 410 F CB 0.971 39.958 39.000 -0.022 0.000 1.128 410 F HN 0.313 nan 8.300 nan 0.000 0.475 411 I N 6.466 126.665 120.570 -0.619 0.000 2.406 411 I HA 0.338 4.508 4.170 0.000 0.000 0.290 411 I C -0.774 174.876 176.117 -0.779 0.000 0.999 411 I CA -0.877 60.112 61.300 -0.518 0.000 1.124 411 I CB 1.821 39.649 38.000 -0.288 0.000 1.289 411 I HN 0.514 nan 8.210 nan 0.000 0.441 412 K N 7.190 127.238 120.400 -0.588 0.000 2.450 412 K HA 0.500 4.820 4.320 0.000 0.000 0.257 412 K C -0.904 175.527 176.600 -0.281 0.000 0.953 412 K CA -0.716 55.299 56.287 -0.454 0.000 0.844 412 K CB 1.700 34.009 32.500 -0.319 0.000 1.103 412 K HN 0.579 nan 8.250 nan 0.000 0.429 413 R N 3.113 123.473 120.500 -0.233 0.000 2.460 413 R HA 0.250 4.590 4.340 0.000 0.000 0.303 413 R C -0.952 175.245 176.300 -0.171 0.000 0.968 413 R CA -0.381 55.598 56.100 -0.201 0.000 0.889 413 R CB 1.320 31.528 30.300 -0.154 0.000 1.123 413 R HN 0.601 nan 8.270 nan 0.000 0.455 414 Q N 4.040 123.688 119.800 -0.254 0.000 2.353 414 Q HA 0.479 4.819 4.340 0.000 0.000 0.268 414 Q C -0.870 175.062 176.000 -0.113 0.000 1.045 414 Q CA -0.754 54.944 55.803 -0.174 0.000 0.811 414 Q CB 2.764 31.364 28.738 -0.230 0.000 1.305 414 Q HN 0.528 nan 8.270 nan 0.000 0.447 415 I N 2.014 122.663 120.570 0.131 0.000 2.498 415 I HA 0.513 4.683 4.170 0.000 0.000 0.290 415 I C -0.923 175.374 176.117 0.301 0.000 1.032 415 I CA -1.148 60.280 61.300 0.213 0.000 1.073 415 I CB 2.225 40.329 38.000 0.173 0.000 1.251 415 I HN 0.334 nan 8.210 nan 0.000 0.426 416 V N 6.711 126.813 119.914 0.313 0.000 2.623 416 V HA 0.689 4.809 4.120 0.000 0.000 0.304 416 V C -1.387 174.817 176.094 0.183 0.000 1.054 416 V CA -0.049 62.358 62.300 0.179 0.000 0.882 416 V CB 1.723 33.524 31.823 -0.036 0.000 1.002 416 V HN 0.992 nan 8.190 nan 0.000 0.424 417 N N 3.976 122.766 118.700 0.150 0.000 3.633 417 N HA 0.399 5.140 4.740 0.000 0.000 0.344 417 N C 0.317 175.872 175.510 0.076 0.000 1.627 417 N CA -0.196 52.923 53.050 0.115 0.000 0.754 417 N CB 0.362 38.913 38.487 0.107 0.000 2.450 417 N HN 0.362 nan 8.380 nan 0.000 0.592 418 E N -0.538 119.688 120.200 0.043 0.000 2.427 418 E HA 0.003 4.353 4.350 0.000 0.000 0.196 418 E C 0.621 177.212 176.600 -0.014 0.000 1.028 418 E CA 1.032 57.459 56.400 0.046 0.000 0.864 418 E CB 0.104 29.831 29.700 0.044 0.000 0.813 418 E HN 0.472 nan 8.360 nan 0.000 0.514 419 Q N -0.984 118.743 119.800 -0.121 0.000 2.514 419 Q HA 0.163 4.503 4.340 0.000 0.000 0.208 419 Q C 0.053 175.923 176.000 -0.216 0.000 0.938 419 Q CA 0.596 56.221 55.803 -0.298 0.000 0.892 419 Q CB 0.228 28.555 28.738 -0.684 0.000 1.050 419 Q HN 0.238 nan 8.270 nan 0.000 0.595 420 Y N -0.464 119.862 120.300 0.043 0.000 2.310 420 Y HA 0.422 4.972 4.550 0.000 0.000 0.326 420 Y C 1.313 177.231 175.900 0.029 0.000 1.151 420 Y CA -0.370 57.768 58.100 0.063 0.000 1.195 420 Y CB 1.433 39.947 38.460 0.090 0.000 1.210 420 Y HN 0.412 nan 8.280 nan 0.000 0.483 421 G N 2.440 111.355 108.800 0.192 0.000 2.203 421 G HA2 -0.381 3.579 3.960 0.000 0.000 0.263 421 G HA3 -0.381 3.579 3.960 0.000 0.000 0.263 421 G C -0.299 174.614 174.900 0.021 0.000 1.012 421 G CA 0.479 45.566 45.100 -0.022 0.000 0.749 421 G HN 0.775 nan 8.290 nan 0.000 0.512 422 N N -0.525 118.234 118.700 0.097 0.000 2.696 422 N HA 0.614 5.354 4.740 0.000 0.000 0.246 422 N C 1.229 176.794 175.510 0.091 0.000 1.057 422 N CA 0.185 53.294 53.050 0.098 0.000 0.867 422 N CB 0.431 38.979 38.487 0.101 0.000 1.141 422 N HN 0.269 nan 8.380 nan 0.000 0.517 423 A N 2.621 125.490 122.820 0.081 0.000 2.067 423 A HA -0.068 4.252 4.320 0.000 0.000 0.217 423 A C 1.735 179.237 177.584 -0.137 0.000 1.156 423 A CA 0.227 52.317 52.037 0.088 0.000 0.683 423 A CB -0.555 18.627 19.000 0.303 0.000 0.808 423 A HN 0.903 nan 8.150 nan 0.000 0.455 424 W N 1.339 122.208 121.300 -0.717 0.000 2.333 424 W HA -0.238 4.422 4.660 0.000 0.000 0.316 424 W C 2.386 178.875 176.519 -0.050 0.000 1.215 424 W CA 2.284 59.234 57.345 -0.659 0.000 1.278 424 W CB -0.238 28.870 29.460 -0.587 0.000 1.154 424 W HN 0.313 nan 8.180 nan 0.000 0.486 425 R N 0.293 120.770 120.500 -0.040 0.000 2.096 425 R HA -0.197 4.143 4.340 0.000 0.000 0.240 425 R C 1.772 177.995 176.300 -0.128 0.000 1.139 425 R CA 2.548 58.540 56.100 -0.180 0.000 0.952 425 R CB -1.025 29.254 30.300 -0.035 0.000 0.854 425 R HN 0.251 nan 8.270 nan 0.000 0.436 426 V N -0.002 119.906 119.914 -0.011 0.000 2.515 426 V HA -0.196 3.924 4.120 0.000 0.000 0.250 426 V C 2.012 178.148 176.094 0.069 0.000 1.058 426 V CA 1.626 63.941 62.300 0.026 0.000 1.064 426 V CB -0.777 31.091 31.823 0.076 0.000 0.675 426 V HN 0.536 nan 8.190 nan 0.000 0.461 427 W N 1.584 122.837 121.300 -0.078 0.000 2.342 427 W HA -0.210 4.450 4.660 0.000 0.000 0.297 427 W C 2.285 178.739 176.519 -0.108 0.000 1.213 427 W CA 1.824 59.158 57.345 -0.018 0.000 1.251 427 W CB -0.111 29.416 29.460 0.112 0.000 1.136 427 W HN 0.110 nan 8.180 nan 0.000 0.526 428 K N -0.169 120.041 120.400 -0.316 0.000 2.057 428 K HA -0.190 4.130 4.320 0.000 0.000 0.206 428 K C 2.171 178.555 176.600 -0.360 0.000 1.050 428 K CA 1.896 57.864 56.287 -0.532 0.000 0.935 428 K CB -0.432 31.749 32.500 -0.532 0.000 0.715 428 K HN 0.244 nan 8.250 nan 0.000 0.439 429 Q N 0.032 119.695 119.800 -0.228 0.000 2.181 429 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 429 Q C 1.870 177.785 176.000 -0.142 0.000 0.980 429 Q CA 1.318 57.029 55.803 -0.154 0.000 0.862 429 Q CB -0.066 28.616 28.738 -0.094 0.000 0.905 429 Q HN 0.362 nan 8.270 nan 0.000 0.429 430 M N -1.218 118.292 119.600 -0.150 0.000 2.562 430 M HA 0.024 4.504 4.480 0.000 0.000 0.257 430 M C 0.753 176.943 176.300 -0.182 0.000 1.099 430 M CA 0.928 56.155 55.300 -0.122 0.000 1.099 430 M CB 0.499 33.063 32.600 -0.060 0.000 1.427 430 M HN 0.444 nan 8.290 nan 0.000 0.489 431 G N 1.150 109.780 108.800 -0.283 0.000 2.135 431 G HA2 -0.230 3.730 3.960 0.000 0.000 0.183 431 G HA3 -0.230 3.730 3.960 0.000 0.000 0.183 431 G C 0.018 174.663 174.900 -0.425 0.000 1.004 431 G CA -0.272 44.659 45.100 -0.282 0.000 0.677 431 G HN 0.462 nan 8.290 nan 0.000 0.512 432 R N -1.644 118.383 120.500 -0.787 0.000 3.264 432 R HA -0.150 4.190 4.340 0.000 0.000 0.251 432 R C -2.182 173.790 176.300 -0.546 0.000 0.971 432 R CA 0.794 56.089 56.100 -1.342 0.000 0.658 432 R CB -1.748 27.911 30.300 -1.068 0.000 1.095 432 R HN 0.520 nan 8.270 nan 0.000 0.443 433 P HA -0.062 nan 4.420 nan 0.000 0.261 433 P C 0.367 177.739 177.300 0.119 0.000 1.203 433 P CA 0.374 63.464 63.100 -0.016 0.000 0.767 433 P CB 0.505 32.243 31.700 0.063 0.000 0.785 434 R N 2.233 122.627 120.500 -0.176 0.000 2.091 434 R HA -0.073 4.267 4.340 0.000 0.000 0.238 434 R C 0.271 176.100 176.300 -0.785 0.000 1.136 434 R CA 1.437 57.166 56.100 -0.618 0.000 0.959 434 R CB -0.247 29.270 30.300 -1.306 0.000 0.856 434 R HN 0.460 nan 8.270 nan 0.000 0.437 435 F N 0.673 120.716 119.950 0.155 0.000 2.660 435 F HA 0.359 4.886 4.527 0.000 0.000 0.352 435 F C -2.216 173.635 175.800 0.086 0.000 1.257 435 F CA -3.248 54.818 58.000 0.110 0.000 1.200 435 F CB 0.427 39.475 39.000 0.080 0.000 1.473 435 F HN -0.217 nan 8.300 nan 0.000 0.561 436 P HA 0.180 nan 4.420 nan 0.000 0.270 436 P C 0.195 177.528 177.300 0.056 0.000 1.223 436 P CA -0.274 62.880 63.100 0.090 0.000 0.785 436 P CB 0.739 32.465 31.700 0.044 0.000 0.923 437 S N 1.156 116.882 115.700 0.042 0.000 2.600 437 S HA 0.169 4.639 4.470 0.000 0.000 0.265 437 S C 1.295 175.887 174.600 -0.014 0.000 1.325 437 S CA -0.527 57.691 58.200 0.030 0.000 1.002 437 S CB 0.643 63.863 63.200 0.032 0.000 0.921 437 S HN 0.311 nan 8.310 nan 0.000 0.554 438 R N 0.733 121.234 120.500 0.001 0.000 2.133 438 R HA -0.199 4.141 4.340 0.000 0.000 0.247 438 R C 2.381 178.674 176.300 -0.012 0.000 1.151 438 R CA 2.241 58.336 56.100 -0.008 0.000 0.971 438 R CB -0.571 29.744 30.300 0.023 0.000 0.866 438 R HN 0.723 nan 8.270 nan 0.000 0.447 439 Q N -0.190 119.612 119.800 0.003 0.000 2.046 439 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 439 Q C 2.118 178.125 176.000 0.012 0.000 0.975 439 Q CA 1.708 57.517 55.803 0.011 0.000 0.836 439 Q CB -0.246 28.502 28.738 0.017 0.000 0.896 439 Q HN 0.356 nan 8.270 nan 0.000 0.428 440 A N 0.052 122.879 122.820 0.011 0.000 1.933 440 A HA -0.141 4.179 4.320 0.000 0.000 0.218 440 A C 2.316 179.911 177.584 0.018 0.000 1.175 440 A CA 1.361 53.414 52.037 0.028 0.000 0.628 440 A CB -0.799 18.227 19.000 0.043 0.000 0.814 440 A HN 0.231 nan 8.150 nan 0.000 0.444 441 V N 0.187 120.071 119.914 -0.051 0.000 2.343 441 V HA -0.206 3.914 4.120 0.000 0.000 0.247 441 V C 2.600 178.682 176.094 -0.020 0.000 1.051 441 V CA 2.183 64.419 62.300 -0.106 0.000 1.036 441 V CB -0.586 31.061 31.823 -0.293 0.000 0.654 441 V HN 0.513 nan 8.190 nan 0.000 0.451 442 E N -0.201 119.998 120.200 -0.003 0.000 2.106 442 E HA -0.146 4.204 4.350 0.000 0.000 0.192 442 E C 2.336 178.960 176.600 0.040 0.000 0.984 442 E CA 1.598 58.010 56.400 0.020 0.000 0.806 442 E CB -0.629 29.084 29.700 0.020 0.000 0.750 442 E HN 0.553 nan 8.360 nan 0.000 0.458 443 T N 1.790 116.371 114.554 0.045 0.000 2.788 443 T HA -0.084 4.266 4.350 0.000 0.000 0.268 443 T C 2.031 176.784 174.700 0.088 0.000 1.044 443 T CA 0.731 62.868 62.100 0.062 0.000 1.139 443 T CB -0.118 68.785 68.868 0.059 0.000 0.867 443 T HN 0.094 nan 8.240 nan 0.000 0.454 444 L N 0.338 121.622 121.223 0.102 0.000 2.109 444 L HA 0.028 4.369 4.340 0.000 0.000 0.207 444 L C 2.840 179.794 176.870 0.140 0.000 1.086 444 L CA 1.055 55.987 54.840 0.154 0.000 0.760 444 L CB -0.445 41.737 42.059 0.206 0.000 0.910 444 L HN 0.152 nan 8.230 nan 0.000 0.437 445 R N 0.125 120.680 120.500 0.093 0.000 2.096 445 R HA -0.202 4.138 4.340 0.000 0.000 0.235 445 R C 2.245 178.596 176.300 0.085 0.000 1.127 445 R CA 1.482 57.625 56.100 0.072 0.000 0.968 445 R CB -0.092 30.229 30.300 0.035 0.000 0.861 445 R HN 0.397 nan 8.270 nan 0.000 0.440 446 Q N -0.301 119.548 119.800 0.082 0.000 2.079 446 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 446 Q C 1.973 178.037 176.000 0.107 0.000 0.974 446 Q CA 1.478 57.330 55.803 0.082 0.000 0.840 446 Q CB 0.245 29.026 28.738 0.071 0.000 0.898 446 Q HN 0.231 nan 8.270 nan 0.000 0.430 447 V N 0.080 120.067 119.914 0.122 0.000 2.951 447 V HA -0.088 4.032 4.120 0.000 0.000 0.255 447 V C 1.837 178.027 176.094 0.161 0.000 1.088 447 V CA 1.295 63.681 62.300 0.144 0.000 1.109 447 V CB -0.093 31.810 31.823 0.133 0.000 0.724 447 V HN 0.365 nan 8.190 nan 0.000 0.471 448 A N -1.239 121.681 122.820 0.167 0.000 2.167 448 A HA 0.001 4.322 4.320 0.000 0.000 0.214 448 A C 1.204 178.928 177.584 0.234 0.000 1.151 448 A CA 0.405 52.565 52.037 0.205 0.000 0.735 448 A CB -0.180 18.953 19.000 0.221 0.000 0.802 448 A HN 0.488 nan 8.150 nan 0.000 0.467 449 Q N 0.487 120.405 119.800 0.196 0.000 2.332 449 Q HA 0.257 4.597 4.340 0.000 0.000 0.263 449 Q C -2.524 173.565 176.000 0.149 0.000 0.979 449 Q CA -2.299 53.637 55.803 0.220 0.000 0.885 449 Q CB -0.124 28.700 28.738 0.144 0.000 1.218 449 Q HN 0.176 nan 8.270 nan 0.000 0.405 450 P HA -0.088 nan 4.420 nan 0.000 0.264 450 P C -0.289 177.070 177.300 0.098 0.000 1.183 450 P CA 0.218 63.403 63.100 0.142 0.000 0.763 450 P CB 0.346 32.264 31.700 0.363 0.000 0.807 451 H N 3.301 122.346 119.070 -0.042 0.000 2.929 451 H HA 0.137 4.693 4.556 0.000 0.000 0.317 451 H C -0.719 174.518 175.328 -0.152 0.000 1.031 451 H CA 0.309 56.207 56.048 -0.249 0.000 1.466 451 H CB 0.415 29.715 29.762 -0.771 0.000 1.482 451 H HN 0.054 nan 8.280 nan 0.000 0.561 452 V N 7.662 127.279 119.914 -0.494 0.000 2.483 452 V HA 0.322 4.442 4.120 0.000 0.000 0.295 452 V C 0.291 176.244 176.094 -0.235 0.000 1.035 452 V CA -0.571 61.590 62.300 -0.232 0.000 0.896 452 V CB 1.666 33.397 31.823 -0.154 0.000 0.986 452 V HN 0.777 nan 8.190 nan 0.000 0.447 453 M N 3.889 123.440 119.600 -0.082 0.000 2.393 453 M HA 0.577 5.057 4.480 0.000 0.000 0.299 453 M C -0.533 175.702 176.300 -0.108 0.000 1.103 453 M CA -0.352 54.923 55.300 -0.042 0.000 0.910 453 M CB 2.735 35.345 32.600 0.017 0.000 1.659 453 M HN 0.861 nan 8.290 nan 0.000 0.445 454 T N -0.480 114.019 114.554 -0.092 0.000 2.906 454 T HA 0.881 5.231 4.350 0.000 0.000 0.295 454 T C -1.146 173.489 174.700 -0.108 0.000 1.075 454 T CA -0.797 61.198 62.100 -0.174 0.000 1.005 454 T CB 2.466 71.313 68.868 -0.035 0.000 1.136 454 T HN 0.799 nan 8.240 nan 0.000 0.498 455 E N 0.579 120.672 120.200 -0.177 0.000 2.388 455 E HA 0.344 4.694 4.350 0.000 0.000 0.280 455 E C -1.514 175.092 176.600 0.011 0.000 1.019 455 E CA -1.053 55.322 56.400 -0.042 0.000 0.806 455 E CB 1.729 31.397 29.700 -0.054 0.000 1.246 455 E HN 0.745 nan 8.360 nan 0.000 0.443 456 Q N 1.783 121.640 119.800 0.095 0.000 2.245 456 Q HA 0.462 4.802 4.340 0.000 0.000 0.256 456 Q C -0.921 175.104 176.000 0.042 0.000 0.942 456 Q CA -0.672 55.197 55.803 0.111 0.000 0.896 456 Q CB 1.326 30.137 28.738 0.121 0.000 1.272 456 Q HN 0.666 nan 8.270 nan 0.000 0.442 457 R N 1.340 121.859 120.500 0.031 0.000 2.680 457 R HA 0.564 4.904 4.340 0.000 0.000 0.269 457 R C -1.537 174.773 176.300 0.017 0.000 1.026 457 R CA -0.976 55.134 56.100 0.016 0.000 0.889 457 R CB 1.187 31.486 30.300 -0.000 0.000 1.241 457 R HN 0.434 nan 8.270 nan 0.000 0.463 458 R N 0.973 121.482 120.500 0.014 0.000 2.490 458 R HA 0.467 4.807 4.340 0.000 0.000 0.278 458 R C -0.302 176.003 176.300 0.009 0.000 1.069 458 R CA 0.319 56.426 56.100 0.012 0.000 1.080 458 R CB 1.439 31.745 30.300 0.010 0.000 1.030 458 R HN 0.751 nan 8.270 nan 0.000 0.491 459 A N 1.565 124.390 122.820 0.008 0.000 2.401 459 A HA 0.243 4.563 4.320 0.000 0.000 0.259 459 A C -0.083 177.504 177.584 0.004 0.000 1.103 459 A CA -0.287 51.754 52.037 0.005 0.000 0.789 459 A CB 0.165 19.167 19.000 0.004 0.000 1.035 459 A HN 0.745 nan 8.150 nan 0.000 0.491 460 T N -0.013 114.544 114.554 0.004 0.000 2.733 460 T HA 0.480 4.830 4.350 0.000 0.000 0.294 460 T C -0.307 174.391 174.700 -0.004 0.000 0.956 460 T CA -0.069 62.030 62.100 -0.001 0.000 0.987 460 T CB 0.264 69.130 68.868 -0.003 0.000 0.920 460 T HN 0.689 nan 8.240 nan 0.000 0.470 461 D N 2.502 122.899 120.400 -0.005 0.000 2.708 461 D HA -0.094 4.546 4.640 0.000 0.000 0.236 461 D C 1.116 177.413 176.300 -0.005 0.000 1.146 461 D CA 1.684 55.681 54.000 -0.006 0.000 0.662 461 D CB -1.483 39.311 40.800 -0.011 0.000 1.059 461 D HN 1.479 nan 8.370 nan 0.000 0.428 462 G N -1.921 106.878 108.800 -0.003 0.000 2.147 462 G HA2 -0.099 3.861 3.960 0.000 0.000 0.244 462 G HA3 -0.099 3.861 3.960 0.000 0.000 0.244 462 G C 0.104 175.001 174.900 -0.004 0.000 1.005 462 G CA 0.001 45.099 45.100 -0.003 0.000 0.713 462 G HN 0.841 nan 8.290 nan 0.000 0.515 463 V N -0.303 119.610 119.914 -0.002 0.000 2.891 463 V HA 0.648 4.768 4.120 0.000 0.000 0.304 463 V C -0.607 175.491 176.094 0.007 0.000 1.171 463 V CA -0.888 61.411 62.300 -0.001 0.000 0.943 463 V CB 2.146 33.969 31.823 -0.001 0.000 1.037 463 V HN 0.323 nan 8.190 nan 0.000 0.427 464 I N 3.473 124.044 120.570 0.002 0.000 2.377 464 I HA 0.446 4.616 4.170 0.000 0.000 0.293 464 I C -0.495 175.636 176.117 0.023 0.000 0.987 464 I CA -0.370 60.932 61.300 0.003 0.000 1.185 464 I CB 1.440 39.424 38.000 -0.026 0.000 1.341 464 I HN 0.755 nan 8.210 nan 0.000 0.455 465 H N 7.207 126.245 119.070 -0.053 0.000 2.661 465 H HA 0.465 5.021 4.556 0.000 0.000 0.290 465 H C -1.280 174.010 175.328 -0.063 0.000 1.082 465 H CA -0.365 55.648 56.048 -0.060 0.000 1.234 465 H CB 0.534 30.265 29.762 -0.053 0.000 1.387 465 H HN 0.439 nan 8.280 nan 0.000 0.476 466 L N 4.513 125.456 121.223 -0.467 0.000 2.278 466 L HA 0.200 4.540 4.340 0.000 0.000 0.287 466 L C 0.186 176.738 176.870 -0.531 0.000 1.072 466 L CA -0.493 54.111 54.840 -0.393 0.000 0.819 466 L CB 1.068 42.976 42.059 -0.252 0.000 1.176 466 L HN 0.562 nan 8.230 nan 0.000 0.435 467 S N 5.885 121.353 115.700 -0.386 0.000 2.423 467 S HA 0.562 5.032 4.470 0.000 0.000 0.317 467 S C -0.501 174.006 174.600 -0.156 0.000 1.065 467 S CA -0.573 57.476 58.200 -0.252 0.000 1.111 467 S CB 0.037 63.159 63.200 -0.129 0.000 0.968 467 S HN 0.443 nan 8.310 nan 0.000 0.474 468 I N 5.569 126.052 120.570 -0.144 0.000 2.382 468 I HA 0.343 4.513 4.170 0.000 0.000 0.285 468 I C -0.575 175.492 176.117 -0.082 0.000 1.007 468 I CA -0.878 60.353 61.300 -0.114 0.000 1.142 468 I CB 1.855 39.776 38.000 -0.132 0.000 1.289 468 I HN 0.288 nan 8.210 nan 0.000 0.453 469 V N 7.505 127.384 119.914 -0.058 0.000 2.432 469 V HA 0.367 4.487 4.120 0.000 0.000 0.275 469 V C 0.057 176.136 176.094 -0.026 0.000 1.043 469 V CA -0.427 61.850 62.300 -0.038 0.000 0.925 469 V CB 1.228 33.035 31.823 -0.026 0.000 0.985 469 V HN 0.466 nan 8.190 nan 0.000 0.466 470 L N 5.065 126.277 121.223 -0.019 0.000 2.325 470 L HA 0.525 4.865 4.340 0.000 0.000 0.281 470 L C 0.657 177.536 176.870 0.016 0.000 1.004 470 L CA -0.098 54.744 54.840 0.004 0.000 0.823 470 L CB 1.914 43.973 42.059 -0.001 0.000 1.236 470 L HN 0.823 nan 8.230 nan 0.000 0.415 471 S N 2.629 118.347 115.700 0.030 0.000 2.632 471 S HA 0.268 4.738 4.470 0.000 0.000 0.267 471 S C 0.113 174.738 174.600 0.042 0.000 1.193 471 S CA -0.634 57.581 58.200 0.025 0.000 1.003 471 S CB 0.705 63.914 63.200 0.014 0.000 1.073 471 S HN 0.590 nan 8.310 nan 0.000 0.553 472 K N 0.914 121.337 120.400 0.038 0.000 2.447 472 K HA -0.006 4.314 4.320 0.000 0.000 0.281 472 K C -0.420 176.225 176.600 0.075 0.000 1.031 472 K CA 0.354 56.672 56.287 0.051 0.000 1.019 472 K CB -0.430 32.095 32.500 0.042 0.000 0.918 472 K HN 0.650 nan 8.250 nan 0.000 0.476 473 N N 2.163 120.921 118.700 0.096 0.000 2.735 473 N HA -0.214 4.526 4.740 0.000 0.000 0.248 473 N C -0.866 174.731 175.510 0.145 0.000 1.083 473 N CA 1.113 54.239 53.050 0.126 0.000 0.703 473 N CB -1.006 37.546 38.487 0.108 0.000 1.005 473 N HN 0.767 nan 8.380 nan 0.000 0.550 474 E N 0.388 120.677 120.200 0.148 0.000 2.167 474 E HA 0.396 4.746 4.350 0.000 0.000 0.284 474 E C -0.434 176.308 176.600 0.237 0.000 1.016 474 E CA -0.633 55.867 56.400 0.168 0.000 0.817 474 E CB 0.859 30.634 29.700 0.125 0.000 1.080 474 E HN 0.066 nan 8.360 nan 0.000 0.397 475 V N 3.966 124.054 119.914 0.291 0.000 2.472 475 V HA 0.504 4.624 4.120 0.000 0.000 0.290 475 V C 0.196 176.548 176.094 0.429 0.000 1.037 475 V CA -0.599 61.940 62.300 0.398 0.000 0.908 475 V CB 1.523 33.605 31.823 0.431 0.000 0.985 475 V HN 0.794 nan 8.190 nan 0.000 0.454 476 T N 4.727 119.453 114.554 0.286 0.000 2.923 476 T HA 0.550 4.900 4.350 0.000 0.000 0.311 476 T C -1.653 172.883 174.700 -0.273 0.000 1.183 476 T CA -0.459 61.628 62.100 -0.022 0.000 1.020 476 T CB 1.525 70.375 68.868 -0.030 0.000 1.165 476 T HN 0.641 nan 8.240 nan 0.000 0.482 477 L N 5.572 126.361 121.223 -0.723 0.000 2.346 477 L HA 0.734 5.074 4.340 0.000 0.000 0.276 477 L C -1.416 175.212 176.870 -0.403 0.000 1.006 477 L CA -0.976 53.498 54.840 -0.610 0.000 0.817 477 L CB 1.238 42.710 42.059 -0.978 0.000 1.272 477 L HN 0.719 nan 8.230 nan 0.000 0.421 478 I N 4.051 124.453 120.570 -0.279 0.000 2.466 478 I HA 0.359 4.529 4.170 0.000 0.000 0.289 478 I C -0.702 175.300 176.117 -0.191 0.000 1.026 478 I CA -0.470 60.693 61.300 -0.228 0.000 1.078 478 I CB 2.232 40.113 38.000 -0.197 0.000 1.249 478 I HN 0.575 nan 8.210 nan 0.000 0.429 479 E N 6.729 126.820 120.200 -0.180 0.000 2.199 479 E HA 0.635 4.985 4.350 0.000 0.000 0.269 479 E C -1.142 175.379 176.600 -0.131 0.000 0.899 479 E CA -0.652 55.671 56.400 -0.129 0.000 0.772 479 E CB 2.940 32.584 29.700 -0.092 0.000 1.155 479 E HN 0.422 nan 8.360 nan 0.000 0.408 480 I N 2.953 123.474 120.570 -0.082 0.000 2.448 480 I HA 0.218 4.388 4.170 0.000 0.000 0.281 480 I C -0.456 175.657 176.117 -0.006 0.000 1.027 480 I CA -0.582 60.680 61.300 -0.063 0.000 1.111 480 I CB 1.179 39.138 38.000 -0.068 0.000 1.236 480 I HN 0.263 nan 8.210 nan 0.000 0.452 481 E N 5.733 125.959 120.200 0.043 0.000 2.183 481 E HA 0.246 4.596 4.350 0.000 0.000 0.271 481 E C -0.701 175.951 176.600 0.087 0.000 0.919 481 E CA -0.838 55.613 56.400 0.085 0.000 0.781 481 E CB 2.295 32.097 29.700 0.171 0.000 1.140 481 E HN 0.506 nan 8.360 nan 0.000 0.402 482 Q N 1.505 121.339 119.800 0.057 0.000 2.304 482 Q HA 0.001 4.341 4.340 0.000 0.000 0.315 482 Q C -0.654 175.381 176.000 0.059 0.000 1.075 482 Q CA 0.186 56.019 55.803 0.049 0.000 0.988 482 Q CB 0.550 29.307 28.738 0.032 0.000 1.146 482 Q HN 0.234 nan 8.270 nan 0.000 0.383 483 V N 6.168 126.115 119.914 0.056 0.000 2.406 483 V HA 0.212 4.332 4.120 0.000 0.000 0.272 483 V C 0.060 176.165 176.094 0.018 0.000 1.043 483 V CA -0.138 62.183 62.300 0.035 0.000 0.915 483 V CB 1.121 32.971 31.823 0.045 0.000 0.988 483 V HN 0.717 nan 8.190 nan 0.000 0.466 484 R N 3.041 123.545 120.500 0.006 0.000 2.565 484 R HA 0.229 4.569 4.340 0.000 0.000 0.286 484 R C -0.377 175.929 176.300 0.009 0.000 1.256 484 R CA -0.561 55.543 56.100 0.008 0.000 1.238 484 R CB 0.231 30.534 30.300 0.005 0.000 1.153 484 R HN 0.657 nan 8.270 nan 0.000 0.553 485 D N 2.017 122.425 120.400 0.014 0.000 2.434 485 D HA -0.054 4.586 4.640 0.000 0.000 0.252 485 D C 0.297 176.623 176.300 0.042 0.000 1.185 485 D CA 0.534 54.546 54.000 0.020 0.000 0.886 485 D CB 0.859 41.670 40.800 0.018 0.000 1.148 485 D HN 0.465 nan 8.370 nan 0.000 0.483 486 E N 1.510 121.756 120.200 0.076 0.000 2.481 486 E HA 0.006 4.356 4.350 0.000 0.000 0.198 486 E C 1.392 178.148 176.600 0.259 0.000 1.027 486 E CA 0.000 56.479 56.400 0.131 0.000 0.900 486 E CB 0.395 30.179 29.700 0.139 0.000 0.993 486 E HN 0.465 nan 8.360 nan 0.000 0.482 487 T N 1.027 115.697 114.554 0.193 0.000 2.685 487 T HA -0.251 4.099 4.350 0.000 0.000 0.268 487 T C 2.173 177.012 174.700 0.231 0.000 1.034 487 T CA 1.887 64.099 62.100 0.186 0.000 1.149 487 T CB -0.308 68.568 68.868 0.012 0.000 0.860 487 T HN 0.316 nan 8.240 nan 0.000 0.449 488 S N 1.764 117.541 115.700 0.129 0.000 2.400 488 S HA -0.186 4.284 4.470 0.000 0.000 0.232 488 S C 2.289 176.936 174.600 0.077 0.000 1.025 488 S CA 1.770 60.022 58.200 0.087 0.000 0.993 488 S CB -1.272 61.956 63.200 0.047 0.000 0.808 488 S HN 0.751 nan 8.310 nan 0.000 0.478 489 T N -1.302 113.286 114.554 0.055 0.000 2.881 489 T HA -0.114 4.236 4.350 0.000 0.000 0.270 489 T C 0.570 175.214 174.700 -0.094 0.000 1.068 489 T CA 0.587 62.654 62.100 -0.055 0.000 1.131 489 T CB -1.036 67.741 68.868 -0.151 0.000 0.871 489 T HN 0.506 nan 8.240 nan 0.000 0.479 490 Y N 2.633 122.924 120.300 -0.014 0.000 2.623 490 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 490 Y C 0.344 176.237 175.900 -0.011 0.000 1.292 490 Y CA -1.166 56.926 58.100 -0.014 0.000 1.840 490 Y CB -0.827 37.622 38.460 -0.018 0.000 1.865 490 Y HN -0.016 nan 8.280 nan 0.000 0.440 491 V N 1.580 121.543 119.914 0.081 0.000 2.529 491 V HA 0.252 4.372 4.120 0.000 0.000 0.292 491 V C 1.253 177.382 176.094 0.058 0.000 1.028 491 V CA 1.059 63.392 62.300 0.056 0.000 1.074 491 V CB 0.467 32.303 31.823 0.022 0.000 0.958 491 V HN 0.978 nan 8.190 nan 0.000 0.481 492 G N 3.872 112.702 108.800 0.051 0.000 2.217 492 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 492 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 492 G C 0.171 175.099 174.900 0.047 0.000 0.990 492 G CA 0.175 45.300 45.100 0.042 0.000 0.627 492 G HN 0.803 nan 8.290 nan 0.000 0.522 493 L N 1.311 122.575 121.223 0.070 0.000 2.540 493 L HA 0.499 4.839 4.340 0.000 0.000 0.276 493 L C -0.346 176.529 176.870 0.010 0.000 1.212 493 L CA 0.740 55.605 54.840 0.043 0.000 0.893 493 L CB 0.665 42.745 42.059 0.035 0.000 1.138 493 L HN 0.233 nan 8.230 nan 0.000 0.491 494 D N 2.910 123.310 120.400 -0.000 0.000 2.354 494 D HA 0.132 4.772 4.640 0.000 0.000 0.230 494 D C 0.090 176.390 176.300 -0.000 0.000 1.361 494 D CA -0.452 53.548 54.000 -0.001 0.000 0.992 494 D CB 1.045 41.852 40.800 0.012 0.000 1.409 494 D HN 0.520 nan 8.370 nan 0.000 0.573 495 D N 2.073 122.465 120.400 -0.013 0.000 2.265 495 D HA -0.047 4.593 4.640 0.000 0.000 0.208 495 D C 2.036 178.376 176.300 0.067 0.000 0.977 495 D CA 1.206 55.206 54.000 -0.001 0.000 0.871 495 D CB 0.032 40.817 40.800 -0.026 0.000 0.925 495 D HN 0.624 nan 8.370 nan 0.000 0.485 496 G N 0.546 109.379 108.800 0.055 0.000 2.559 496 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 496 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 496 G C 1.280 176.213 174.900 0.056 0.000 1.126 496 G CA 0.217 45.354 45.100 0.062 0.000 0.778 496 G HN 0.185 nan 8.290 nan 0.000 0.543 497 E N -0.036 120.193 120.200 0.049 0.000 2.489 497 E HA 0.120 4.470 4.350 0.000 0.000 0.193 497 E C 0.527 177.162 176.600 0.058 0.000 1.057 497 E CA -0.036 56.390 56.400 0.043 0.000 0.866 497 E CB 0.415 30.133 29.700 0.030 0.000 0.916 497 E HN 0.466 nan 8.360 nan 0.000 0.500 498 I N 1.600 122.228 120.570 0.096 0.000 2.353 498 I HA 0.068 4.238 4.170 0.000 0.000 0.293 498 I C 0.454 176.675 176.117 0.173 0.000 0.992 498 I CA -0.573 60.815 61.300 0.147 0.000 1.268 498 I CB 1.196 39.314 38.000 0.197 0.000 1.387 498 I HN -0.288 nan 8.210 nan 0.000 0.478 499 T N 4.564 119.188 114.554 0.117 0.000 2.718 499 T HA -0.102 4.248 4.350 0.000 0.000 0.265 499 T C 1.067 175.738 174.700 -0.048 0.000 1.014 499 T CA 1.254 63.380 62.100 0.043 0.000 1.172 499 T CB -0.003 68.887 68.868 0.037 0.000 1.007 499 T HN 1.096 nan 8.240 nan 0.000 0.500 500 S N 1.284 116.900 115.700 -0.140 0.000 2.691 500 S HA -0.225 4.245 4.470 0.000 0.000 0.262 500 S C 0.110 174.444 174.600 -0.445 0.000 1.284 500 S CA 1.084 59.088 58.200 -0.327 0.000 1.372 500 S CB -2.237 60.672 63.200 -0.486 0.000 1.693 500 S HN 0.731 nan 8.310 nan 0.000 0.647 501 Y N 2.348 122.646 120.300 -0.005 0.000 2.519 501 Y HA 0.756 5.306 4.550 0.000 0.000 0.324 501 Y C 1.116 177.012 175.900 -0.008 0.000 1.214 501 Y CA 0.149 58.244 58.100 -0.007 0.000 1.260 501 Y CB 1.863 40.316 38.460 -0.011 0.000 1.311 501 Y HN 0.596 nan 8.280 nan 0.000 0.505 502 S N 0.000 115.808 115.700 0.179 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.254 58.200 0.090 0.000 1.107 502 S CB 0.000 63.229 63.200 0.048 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517